For BMRB entry 18818: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 124.624 -0.524 RESID 5 (R): HA 4.050 4.050 4.498 -0.448 RESID 5 (R): C 173.800 173.800 176.353 -2.553 RESID 5 (R): CA 56.000 56.000 55.386 0.614 RESID 5 (R): CB 30.700 30.700 30.882 -0.182 RESID 5 (R): H 8.570 8.570 8.493 0.077 RESID 6 (S): N 117.500 117.500 116.306 1.194 RESID 6 (S): HA 4.510 4.510 4.363 0.147 RESID 6 (S): C 174.100 174.100 174.214 -0.114 RESID 6 (S): CA 58.000 58.000 58.825 -0.825 RESID 6 (S): CB 63.700 63.700 63.993 -0.293 RESID 6 (S): H 8.370 8.370 7.846 0.524 RESID 7 (A): N 125.900 125.900 126.105 -0.205 RESID 7 (A): HA 4.400 4.400 4.538 -0.138 RESID 7 (A): C 177.200 177.200 175.654 1.546 RESID 7 (A): CA 52.600 52.600 51.620 0.980 RESID 7 (A): CB 19.000 19.000 20.885 -1.885 RESID 7 (A): H 8.410 8.410 8.350 0.060 RESID 8 (N): N 117.400 117.400 117.546 -0.146 RESID 8 (N): HA 4.770 4.770 4.734 0.036 RESID 8 (N): C 174.900 174.900 174.978 -0.078 RESID 8 (N): CA 52.900 52.900 53.094 -0.194 RESID 8 (N): CB 38.800 38.800 40.645 -1.845 RESID 8 (N): H 8.360 8.360 8.417 -0.057 RESID 9 (A): N 124.400 124.400 122.806 1.594 RESID 9 (A): HA 4.350 4.350 4.221 0.129 RESID 9 (A): C 177.800 177.800 176.941 0.859 RESID 9 (A): CA 52.700 52.700 53.307 -0.607 RESID 9 (A): CB 18.900 18.900 18.160 0.740 RESID 9 (A): H 8.270 8.270 8.630 -0.360 RESID 10 (E): N 119.300 119.300 118.077 1.223 RESID 10 (E): HA 4.310 4.310 4.198 0.112 RESID 10 (E): C 176.400 176.400 176.453 -0.053 RESID 10 (E): CA 56.900 56.900 57.613 -0.713 RESID 10 (E): CB 29.600 29.600 29.632 -0.032 RESID 10 (E): H 8.470 8.470 8.601 -0.131 RESID 11 (D): N 120.600 120.600 118.405 2.195 RESID 11 (D): HA 4.610 4.610 4.688 -0.078 RESID 11 (D): C 176.100 176.100 175.100 1.000 RESID 11 (D): CA 54.300 54.300 53.779 0.521 RESID 11 (D): CB 40.800 40.800 41.196 -0.396 RESID 11 (D): H 8.200 8.200 7.867 0.333 RESID 12 (A): N 123.800 123.800 121.888 1.912 RESID 12 (A): HA 4.090 4.090 4.365 -0.275 RESID 12 (A): C 177.800 177.800 176.181 1.619 RESID 12 (A): CA 52.500 52.500 52.992 -0.492 RESID 12 (A): CB 18.800 18.800 18.886 -0.086 RESID 12 (A): H 8.070 8.070 8.030 0.040 RESID 13 (Q): N 118.500 118.500 118.941 -0.441 RESID 13 (Q): HA 4.270 4.270 4.414 -0.144 RESID 13 (Q): C 175.700 175.700 175.979 -0.279 RESID 13 (Q): CA 55.900 55.900 56.275 -0.375 RESID 13 (Q): CB 29.100 29.100 29.898 -0.798 RESID 13 (Q): H 8.230 8.230 8.442 -0.212 RESID 14 (E): N 120.600 120.600 119.459 1.141 RESID 14 (E): HA 4.300 4.300 4.179 0.121 RESID 14 (E): C 175.800 175.800 176.394 -0.594 RESID 14 (E): CA 55.800 55.800 56.766 -0.966 RESID 14 (E): CB 29.900 29.900 28.890 1.010 RESID 14 (E): H 8.100 8.100 8.224 -0.124 RESID 15 (F): N 121.100 121.100 120.260 0.840 RESID 15 (F): HA 4.880 4.880 4.622 0.258 RESID 15 (F): C 176.900 176.900 177.108 -0.208 RESID 15 (F): CA 55.300 55.300 57.784 -2.484 RESID 15 (F): CB 39.300 39.300 39.763 -0.463 RESID 15 (F): H 8.030 8.030 7.370 0.660 RESID 16 (S): N 119.400 119.400 117.341 2.059 RESID 16 (S): HA 4.850 4.850 4.376 0.474 RESID 16 (S): C 174.800 174.800 175.563 -0.763 RESID 16 (S): CA 57.000 57.000 58.228 -1.228 RESID 16 (S): CB 65.600 65.600 64.686 0.913 RESID 16 (S): H 9.530 9.530 8.861 0.669 RESID 17 (D): N 121.300 121.300 121.533 -0.233 RESID 17 (D): HA 4.550 4.550 4.576 -0.026 RESID 17 (D): C 179.700 179.700 177.083 2.617 RESID 17 (D): CA 58.000 58.000 56.990 1.010 RESID 17 (D): CB 39.500 39.500 40.510 -1.010 RESID 17 (D): H 9.270 9.270 8.995 0.275 RESID 18 (V): N 120.600 120.600 119.274 1.326 RESID 18 (V): HA 3.680 3.680 4.034 -0.354 RESID 18 (V): C 176.900 176.900 176.686 0.214 RESID 18 (V): CA 66.500 66.500 64.295 2.205 RESID 18 (V): CB 31.900 31.900 33.011 -1.111 RESID 18 (V): H 8.230 8.230 7.612 0.618 RESID 19 (E): N 121.000 121.000 120.098 0.902 RESID 19 (E): HA 3.740 3.740 4.005 -0.265 RESID 19 (E): C 178.600 178.600 178.800 -0.200 RESID 19 (E): CA 60.000 60.000 59.646 0.354 RESID 19 (E): CB 28.700 28.700 29.760 -1.060 RESID 19 (E): H 8.180 8.180 7.789 0.391 RESID 20 (R): N 118.100 118.100 117.702 0.398 RESID 20 (R): HA 4.300 4.300 3.899 0.401 RESID 20 (R): C 178.700 178.700 178.073 0.627 RESID 20 (R): CA 59.100 59.100 59.106 -0.006 RESID 20 (R): CB 29.700 29.700 29.887 -0.187 RESID 20 (R): H 8.920 8.920 8.689 0.231 RESID 21 (A): N 123.800 123.800 122.295 1.505 RESID 21 (A): HA 4.420 4.420 4.266 0.154 RESID 21 (A): C 179.300 179.300 179.604 -0.304 RESID 21 (A): CA 55.200 55.200 54.290 0.910 RESID 21 (A): CB 17.900 17.900 18.278 -0.378 RESID 21 (A): H 8.060 8.060 7.304 0.756 RESID 22 (I): N 118.200 118.200 119.658 -1.458 RESID 22 (I): HA 3.720 3.720 3.663 0.057 RESID 22 (I): C 177.500 177.500 178.016 -0.516 RESID 22 (I): CA 66.000 66.000 65.779 0.221 RESID 22 (I): CB 37.400 37.400 37.633 -0.233 RESID 22 (I): H 8.010 8.010 7.834 0.176 RESID 23 (E): N 120.100 120.100 119.184 0.916 RESID 23 (E): HA 3.960 3.960 3.980 -0.020 RESID 23 (E): C 178.000 178.000 179.073 -1.073 RESID 23 (E): CA 60.300 60.300 59.986 0.313 RESID 23 (E): CB 29.500 29.500 29.106 0.394 RESID 23 (E): H 8.450 8.450 7.919 0.531 RESID 24 (T): N 117.300 117.300 115.578 1.722 RESID 24 (T): HA 4.010 4.010 4.185 -0.175 RESID 24 (T): C 177.000 177.000 176.334 0.666 RESID 24 (T): CA 67.100 67.100 66.571 0.529 RESID 24 (T): CB 68.200 68.200 68.787 -0.587 RESID 24 (T): H 8.720 8.720 7.707 1.013 RESID 25 (L): N 123.400 123.400 121.438 1.962 RESID 25 (L): HA 4.280 4.280 4.420 -0.140 RESID 25 (L): C 178.200 178.200 178.585 -0.385 RESID 25 (L): CA 59.300 59.300 58.124 1.176 RESID 25 (L): CB 41.700 41.700 41.843 -0.142 RESID 25 (L): H 8.150 8.150 8.030 0.120 RESID 26 (I): N 119.500 119.500 120.416 -0.916 RESID 26 (I): HA 4.000 4.000 3.976 0.024 RESID 26 (I): C 177.900 177.900 177.886 0.014 RESID 26 (I): CA 64.100 64.100 63.109 0.990 RESID 26 (I): CB 37.300 37.300 37.808 -0.508 RESID 26 (I): H 8.510 8.510 8.372 0.138 RESID 27 (K): N 120.500 120.500 120.911 -0.411 RESID 27 (K): HA 4.150 4.150 4.002 0.148 RESID 27 (K): C 179.600 179.600 178.814 0.786 RESID 27 (K): CA 60.100 60.100 59.933 0.167 RESID 27 (K): CB 32.000 32.000 31.627 0.373 RESID 27 (K): H 9.000 9.000 8.633 0.367 RESID 28 (N): N 117.300 117.300 117.229 0.071 RESID 28 (N): HA 4.560 4.560 4.756 -0.196 RESID 28 (N): C 176.000 176.000 177.651 -1.651 RESID 28 (N): CA 57.700 57.700 56.131 1.569 RESID 28 (N): CB 40.300 40.300 38.691 1.609 RESID 28 (N): H 7.990 7.990 7.864 0.126 RESID 29 (F): N 119.100 119.100 122.197 -3.097 RESID 29 (F): HA 3.910 3.910 3.629 0.281 RESID 29 (F): C 176.200 176.200 177.283 -1.083 RESID 29 (F): CA 61.200 61.200 61.816 -0.616 RESID 29 (F): CB 38.600 38.600 38.695 -0.095 RESID 29 (F): H 7.990 7.990 8.358 -0.368 RESID 30 (H): N 114.700 114.700 116.235 -1.535 RESID 30 (H): HA 4.320 4.320 4.479 -0.159 RESID 30 (H): C 177.400 177.400 177.004 0.396 RESID 30 (H): CA 58.500 58.500 58.980 -0.480 RESID 30 (H): CB 29.600 29.600 29.473 0.127 RESID 30 (H): H 8.180 8.180 7.759 0.421 RESID 31 (Q): N 118.500 118.500 118.331 0.169 RESID 31 (Q): HA 4.080 4.080 4.081 -0.001 RESID 31 (Q): C 176.600 176.600 177.271 -0.671 RESID 31 (Q): CA 57.800 57.800 58.290 -0.490 RESID 31 (Q): CB 28.400 28.400 29.279 -0.879 RESID 31 (Q): H 8.280 8.280 8.247 0.033 RESID 32 (Y): N 115.700 115.700 117.073 -1.373 RESID 32 (Y): HA 4.210 4.210 4.479 -0.269 RESID 32 (Y): C 174.800 174.800 176.832 -2.032 RESID 32 (Y): CA 59.700 59.700 58.500 1.200 RESID 32 (Y): CB 38.700 38.700 39.378 -0.678 RESID 32 (Y): H 7.410 7.410 7.827 -0.417 RESID 33 (S): N 114.000 114.000 117.581 -3.581 RESID 33 (S): HA 4.530 4.530 4.244 0.286 RESID 33 (S): C 175.000 175.000 175.007 -0.007 RESID 33 (S): CA 57.200 57.200 58.794 -1.594 RESID 33 (S): CB 63.200 63.200 60.773 2.427 RESID 33 (S): H 7.260 7.260 8.107 -0.847 RESID 34 (V): N 126.600 126.600 118.555 8.045 RESID 34 (V): HA 4.010 4.010 3.837 0.173 RESID 34 (V): C 177.800 177.800 177.109 0.691 RESID 34 (V): CA 64.400 64.400 65.345 -0.945 RESID 34 (V): CB 32.100 32.100 31.539 0.561 RESID 34 (V): H 8.490 8.490 7.864 0.626 RESID 35 (E): N 122.100 122.100 119.164 2.936 RESID 35 (E): HA 4.250 4.250 4.216 0.034 RESID 35 (E): C 177.800 177.800 178.167 -0.367 RESID 35 (E): CA 57.500 57.500 57.344 0.156 RESID 35 (E): CB 29.800 29.800 30.104 -0.304 RESID 35 (E): H 8.980 8.980 8.718 0.262 RESID 36 (G): N 108.500 108.500 106.467 2.033 RESID 36 (G): C 175.000 175.000 175.218 -0.218 RESID 36 (G): CA 45.300 45.300 45.194 0.106 RESID 36 (G): H 8.490 8.490 8.001 0.489 RESID 37 (G): N 108.700 108.700 106.854 1.846 RESID 37 (G): C 174.100 174.100 174.601 -0.501 RESID 37 (G): CA 45.800 45.800 45.530 0.270 RESID 37 (G): H 8.140 8.140 7.717 0.423 RESID 38 (K): N 118.000 118.000 112.472 5.528 RESID 38 (K): HA 4.470 4.470 3.685 0.785 RESID 38 (K): C 176.000 176.000 175.912 0.088 RESID 38 (K): CA 56.100 56.100 58.500 -2.400 RESID 38 (K): CB 32.700 32.700 30.704 1.996 RESID 38 (K): H 8.050 8.050 8.073 -0.023 RESID 39 (E): N 118.100 118.100 115.168 2.932 RESID 39 (E): HA 4.560 4.560 4.737 -0.177 RESID 39 (E): C 175.600 175.600 175.648 -0.048 RESID 39 (E): CA 56.800 56.800 56.591 0.209 RESID 39 (E): CB 30.200 30.200 32.932 -2.732 RESID 39 (E): H 8.630 8.630 7.747 0.883 RESID 40 (T): N 108.100 108.100 109.760 -1.660 RESID 40 (T): HA 5.160 5.160 4.903 0.257 RESID 40 (T): C 173.400 173.400 172.922 0.478 RESID 40 (T): CA 59.300 59.300 60.025 -0.725 RESID 40 (T): CB 72.100 72.100 71.038 1.062 RESID 40 (T): H 7.490 7.490 8.205 -0.715 RESID 41 (L): N 120.700 120.700 120.095 0.605 RESID 41 (L): HA 5.040 5.040 4.762 0.278 RESID 41 (L): C 177.000 177.000 175.525 1.475 RESID 41 (L): CA 53.300 53.300 53.717 -0.417 RESID 41 (L): CB 45.300 45.300 46.590 -1.290 RESID 41 (L): H 8.660 8.660 8.537 0.123 RESID 42 (T): N 113.500 113.500 110.884 2.616 RESID 42 (T): HA 5.000 5.000 4.914 0.086 RESID 42 (T): C 174.100 174.100 173.278 0.822 RESID 42 (T): CA 59.800 59.800 58.805 0.995 RESID 42 (T): CB 68.100 68.100 70.194 -2.094 RESID 42 (T): H 9.130 9.130 7.957 1.173 RESID 43 (P): HA 4.150 4.150 4.354 -0.204 RESID 43 (P): C 178.600 178.600 178.773 -0.173 RESID 43 (P): CA 66.200 66.200 65.304 0.896 RESID 43 (P): CB 31.700 31.700 31.771 -0.071 RESID 44 (S): N 111.600 111.600 113.937 -2.337 RESID 44 (S): HA 4.170 4.170 4.259 -0.089 RESID 44 (S): C 176.200 176.200 176.322 -0.122 RESID 44 (S): CA 61.500 61.500 61.922 -0.422 RESID 44 (S): CB 62.200 62.200 62.960 -0.760 RESID 44 (S): H 8.090 8.090 8.625 -0.535 RESID 45 (E): N 123.900 123.900 122.073 1.827 RESID 45 (E): HA 4.260 4.260 4.176 0.085 RESID 45 (E): C 179.000 179.000 178.540 0.460 RESID 45 (E): CA 59.100 59.100 58.708 0.392 RESID 45 (E): CB 29.700 29.700 29.360 0.340 RESID 45 (E): H 7.700 7.700 7.937 -0.237 RESID 46 (L): N 118.900 118.900 122.656 -3.756 RESID 46 (L): HA 4.080 4.080 4.041 0.039 RESID 46 (L): C 177.600 177.600 178.898 -1.298 RESID 46 (L): CA 57.300 57.300 57.678 -0.379 RESID 46 (L): CB 40.900 40.900 41.234 -0.334 RESID 46 (L): H 8.400 8.400 8.373 0.027 RESID 47 (R): N 119.300 119.300 118.984 0.316 RESID 47 (R): HA 3.770 3.770 3.849 -0.079 RESID 47 (R): C 178.900 178.900 178.365 0.535 RESID 47 (R): CA 60.000 60.000 60.174 -0.174 RESID 47 (R): CB 29.000 29.000 29.872 -0.872 RESID 47 (R): H 8.260 8.260 8.261 -0.001 RESID 48 (D): N 122.300 122.300 119.674 2.626 RESID 48 (D): HA 4.430 4.430 4.438 -0.008 RESID 48 (D): C 176.700 176.700 178.510 -1.810 RESID 48 (D): CA 57.500 57.500 57.768 -0.268 RESID 48 (D): CB 39.400 39.400 41.041 -1.641 RESID 48 (D): H 8.160 8.160 8.275 -0.115 RESID 49 (L): N 122.600 122.600 118.356 4.244 RESID 49 (L): HA 3.170 3.170 3.981 -0.811 RESID 49 (L): C 179.100 179.100 178.416 0.684 RESID 49 (L): CA 59.000 59.000 57.422 1.578 RESID 49 (L): CB 41.300 41.300 41.070 0.230 RESID 49 (L): H 7.980 7.980 7.828 0.152 RESID 50 (V): N 118.200 118.200 120.783 -2.583 RESID 50 (V): HA 3.550 3.550 3.632 -0.082 RESID 50 (V): C 178.800 178.800 178.475 0.325 RESID 50 (V): CA 66.400 66.400 66.937 -0.537 RESID 50 (V): CB 31.500 31.500 31.154 0.346 RESID 50 (V): H 8.390 8.390 7.961 0.429 RESID 51 (T): N 115.000 115.000 115.825 -0.825 RESID 51 (T): HA 3.990 3.990 4.027 -0.037 RESID 51 (T): C 176.000 176.000 176.346 -0.346 RESID 51 (T): CA 65.800 65.800 66.096 -0.296 RESID 51 (T): CB 68.900 68.900 68.757 0.143 RESID 51 (T): H 8.480 8.480 8.027 0.453 RESID 52 (Q): N 116.400 116.400 119.213 -2.813 RESID 52 (Q): HA 4.250 4.250 4.250 -0.000 RESID 52 (Q): C 178.300 178.300 178.166 0.134 RESID 52 (Q): CA 57.800 57.800 58.256 -0.456 RESID 52 (Q): CB 28.500 28.500 29.028 -0.528 RESID 52 (Q): H 8.180 8.180 7.826 0.354 RESID 53 (Q): N 112.100 112.100 116.247 -4.147 RESID 53 (Q): HA 4.850 4.850 4.534 0.316 RESID 53 (Q): C 176.900 176.900 175.961 0.939 RESID 53 (Q): CA 55.000 55.000 55.510 -0.510 RESID 53 (Q): CB 28.400 28.400 30.453 -2.053 RESID 53 (Q): H 8.490 8.490 7.912 0.578 RESID 54 (L): N 119.800 119.800 120.717 -0.917 RESID 54 (L): HA 5.250 5.250 4.818 0.432 RESID 54 (L): C 176.900 176.900 175.175 1.725 RESID 54 (L): CA 53.900 53.900 52.451 1.449 RESID 54 (L): CB 42.100 42.100 41.593 0.507 RESID 54 (L): H 7.920 7.920 7.501 0.419 RESID 55 (P): HA 4.470 4.470 4.295 0.175 RESID 55 (P): C 178.300 178.300 177.573 0.727 RESID 55 (P): CA 65.300 65.300 65.008 0.292 RESID 55 (P): CB 30.700 30.700 31.799 -1.099 RESID 56 (H): N 116.500 116.500 117.509 -1.009 RESID 56 (H): HA 4.590 4.590 4.538 0.052 RESID 56 (H): C 176.300 176.300 176.440 -0.140 RESID 56 (H): CA 57.800 57.800 57.486 0.314 RESID 56 (H): CB 28.300 28.300 29.437 -1.137 RESID 56 (H): H 9.770 9.770 8.314 1.456 RESID 57 (L): N 116.600 116.600 119.158 -2.558 RESID 57 (L): HA 4.330 4.330 4.330 -0.000 RESID 57 (L): C 176.400 176.400 176.056 0.344 RESID 57 (L): CA 55.400 55.400 55.827 -0.427 RESID 57 (L): CB 42.500 42.500 42.347 0.153 RESID 57 (L): H 7.830 7.830 8.056 -0.226 RESID 58 (M): N 118.000 118.000 117.158 0.842 RESID 58 (M): HA 4.540 4.540 4.804 -0.264 RESID 58 (M): C 171.600 171.600 173.031 -1.431 RESID 58 (M): CA 53.500 53.500 51.784 1.716 RESID 58 (M): CB 32.700 32.700 33.768 -1.068 RESID 58 (M): H 7.970 7.970 7.761 0.209 RESID 59 (P): HA 4.450 4.450 4.733 -0.283 RESID 59 (P): C 177.400 177.400 177.881 -0.481 RESID 59 (P): CA 63.100 63.100 62.519 0.581 RESID 59 (P): CB 31.900 31.900 33.015 -1.115 RESID 60 (S): N 114.900 114.900 118.337 -3.437 RESID 60 (S): HA 4.340 4.340 4.034 0.306 RESID 60 (S): C 174.700 174.700 176.189 -1.489 RESID 60 (S): CA 59.100 59.100 61.997 -2.897 RESID 60 (S): CB 63.200 63.200 62.987 0.213 RESID 60 (S): H 8.360 8.360 8.869 -0.509 RESID 61 (N): N 120.800 120.800 117.447 3.353 RESID 61 (N): HA 4.810 4.810 4.610 0.200 RESID 61 (N): C 175.500 175.500 175.836 -0.336 RESID 61 (N): CA 53.000 53.000 54.732 -1.732 RESID 61 (N): CB 37.900 37.900 38.143 -0.243 RESID 61 (N): H 7.990 7.990 8.155 -0.165 RESID 62 (C): N 117.800 117.800 118.020 -0.220 RESID 62 (C): HA 4.590 4.590 4.563 0.027 RESID 62 (C): C 175.300 175.300 174.971 0.329 RESID 62 (C): CA 59.200 59.200 59.249 -0.049 RESID 62 (C): CB 27.400 27.400 28.064 -0.664 RESID 62 (C): H 8.260 8.260 7.791 0.469 RESID 63 (G): N 111.300 111.300 110.106 1.194 RESID 63 (G): C 175.600 175.600 175.257 0.343 RESID 63 (G): CA 46.300 46.300 44.592 1.708 RESID 63 (G): H 8.520 8.520 7.694 0.826 RESID 64 (L): N 122.400 122.400 125.340 -2.940 RESID 64 (L): HA 4.050 4.050 3.869 0.181 RESID 64 (L): C 177.900 177.900 178.246 -0.346 RESID 64 (L): CA 57.600 57.600 57.330 0.270 RESID 64 (L): CB 42.000 42.000 41.535 0.465 RESID 64 (L): H 7.910 7.910 8.630 -0.720 RESID 65 (E): N 117.900 117.900 118.096 -0.196 RESID 65 (E): HA 3.910 3.910 3.867 0.043 RESID 65 (E): C 179.100 179.100 177.984 1.116 RESID 65 (E): CA 60.000 60.000 58.607 1.393 RESID 65 (E): CB 28.400 28.400 28.317 0.083 RESID 65 (E): H 8.660 8.660 8.637 0.023 RESID 66 (E): N 120.000 120.000 119.818 0.182 RESID 66 (E): HA 4.120 4.120 4.071 0.049 RESID 66 (E): C 178.200 178.200 178.872 -0.672 RESID 66 (E): CA 59.100 59.100 58.881 0.219 RESID 66 (E): CB 29.100 29.100 29.115 -0.015 RESID 66 (E): H 8.220 8.220 7.956 0.264 RESID 67 (K): N 119.300 119.300 117.445 1.855 RESID 67 (K): HA 4.140 4.140 4.270 -0.130 RESID 67 (K): C 179.400 179.400 178.221 1.179 RESID 67 (K): CA 58.900 58.900 56.343 2.557 RESID 67 (K): CB 32.100 32.100 32.353 -0.253 RESID 67 (K): H 7.780 7.780 7.979 -0.199 RESID 68 (I): N 118.400 118.400 120.750 -2.350 RESID 68 (I): HA 3.720 3.720 3.817 -0.097 RESID 68 (I): C 177.800 177.800 177.185 0.615 RESID 68 (I): CA 64.500 64.500 63.866 0.634 RESID 68 (I): CB 37.300 37.300 37.870 -0.570 RESID 68 (I): H 8.230 8.230 7.223 1.007 RESID 69 (A): N 122.900 122.900 122.009 0.891 RESID 69 (A): HA 4.220 4.220 3.948 0.272 RESID 69 (A): C 179.600 179.600 178.770 0.830 RESID 69 (A): CA 54.400 54.400 55.060 -0.660 RESID 69 (A): CB 17.900 17.900 17.944 -0.044 RESID 69 (A): H 8.070 8.070 8.244 -0.174 RESID 70 (N): N 115.400 115.400 116.009 -0.609 RESID 70 (N): HA 4.870 4.870 4.531 0.339 RESID 70 (N): C 176.500 176.500 177.793 -1.293 RESID 70 (N): CA 54.300 54.300 55.753 -1.453 RESID 70 (N): CB 38.700 38.700 38.971 -0.272 RESID 70 (N): H 7.880 7.880 7.758 0.122 RESID 71 (L): N 120.600 120.600 117.167 3.433 RESID 71 (L): HA 4.330 4.330 4.583 -0.253 RESID 71 (L): C 178.300 178.300 178.257 0.043 RESID 71 (L): CA 56.300 56.300 55.995 0.305 RESID 71 (L): CB 42.300 42.300 40.828 1.472 RESID 71 (L): H 7.820 7.820 7.518 0.302 RESID 72 (G): N 106.800 106.800 108.524 -1.724 RESID 72 (G): C 174.400 174.400 175.303 -0.903 RESID 72 (G): CA 45.700 45.700 46.436 -0.736 RESID 72 (G): H 8.240 8.240 8.398 -0.158 RESID 73 (S): N 115.600 115.600 115.589 0.011 RESID 73 (S): HA 4.570 4.570 4.256 0.314 RESID 73 (S): C 175.000 175.000 174.908 0.092 RESID 73 (S): CA 58.900 58.900 59.187 -0.287 RESID 73 (S): CB 63.600 63.600 63.660 -0.061 RESID 73 (S): H 8.220 8.220 7.996 0.224 RESID 74 (C): N 119.300 119.300 122.169 -2.869 RESID 74 (C): HA 4.650 4.650 4.481 0.169 RESID 74 (C): C 174.500 174.500 173.841 0.659 RESID 74 (C): CA 58.700 58.700 59.809 -1.109 RESID 74 (C): CB 27.700 27.700 28.881 -1.181 RESID 74 (C): H 8.260 8.260 7.657 0.603 RESID 75 (N): N 120.000 120.000 123.166 -3.166 RESID 75 (N): HA 4.840 4.840 4.880 -0.040 RESID 75 (N): C 174.700 174.700 176.585 -1.885 RESID 75 (N): CA 53.800 53.800 54.063 -0.263 RESID 75 (N): CB 38.900 38.900 40.113 -1.213 RESID 75 (N): H 8.430 8.430 8.838 -0.408 RESID 76 (D): N 119.200 119.200 122.394 -3.194 RESID 76 (D): HA 4.670 4.670 4.480 0.190 RESID 76 (D): C 175.500 175.500 177.221 -1.721 RESID 76 (D): CA 54.400 54.400 56.637 -2.237 RESID 76 (D): CB 40.600 40.600 40.448 0.152 RESID 76 (D): H 8.300 8.300 8.744 -0.444 RESID 77 (S): N 112.800 112.800 114.612 -1.812 RESID 77 (S): HA 4.260 4.260 4.381 -0.121 RESID 77 (S): C 173.300 173.300 173.783 -0.483 RESID 77 (S): CA 59.000 59.000 59.155 -0.155 RESID 77 (S): CB 63.100 63.100 63.686 -0.586 RESID 77 (S): H 8.220 8.220 8.301 -0.081 RESID 78 (K): N 120.600 120.600 117.910 2.690 RESID 78 (K): HA 4.560 4.560 3.944 0.616 RESID 78 (K): C 175.300 175.300 175.906 -0.606 RESID 78 (K): CA 55.600 55.600 57.079 -1.479 RESID 78 (K): CB 33.300 33.300 32.179 1.121 RESID 78 (K): H 7.930 7.930 7.540 0.390 RESID 79 (L): N 123.700 123.700 120.463 3.237 RESID 79 (L): HA 4.780 4.780 4.301 0.479 RESID 79 (L): C 176.100 176.100 177.389 -1.289 RESID 79 (L): CA 54.200 54.200 56.235 -2.035 RESID 79 (L): CB 42.000 42.000 42.545 -0.545 RESID 79 (L): H 9.020 9.020 8.338 0.682 RESID 80 (E): N 121.200 121.200 117.713 3.487 RESID 80 (E): HA 4.900 4.900 4.862 0.038 RESID 80 (E): C 177.100 177.100 177.117 -0.017 RESID 80 (E): CA 55.200 55.200 54.780 0.420 RESID 80 (E): CB 31.600 31.600 33.322 -1.722 RESID 80 (E): H 8.630 8.630 8.375 0.255 RESID 81 (F): N 123.500 123.500 123.993 -0.493 RESID 81 (F): HA 3.530 3.530 2.988 0.542 RESID 81 (F): C 177.000 177.000 176.183 0.817 RESID 81 (F): CA 62.300 62.300 62.192 0.108 RESID 81 (F): CB 38.500 38.500 39.119 -0.619 RESID 81 (F): H 9.360 9.360 8.614 0.746 RESID 82 (R): N 116.500 116.500 119.149 -2.649 RESID 82 (R): HA 4.040 4.040 4.016 0.024 RESID 82 (R): C 178.000 178.000 178.072 -0.072 RESID 82 (R): CA 59.200 59.200 59.312 -0.112 RESID 82 (R): CB 29.200 29.200 29.336 -0.136 RESID 82 (R): H 8.940 8.940 8.737 0.203 RESID 83 (S): N 115.700 115.700 114.414 1.286 RESID 83 (S): HA 4.510 4.510 4.321 0.189 RESID 83 (S): C 175.800 175.800 176.501 -0.701 RESID 83 (S): CA 61.700 61.700 61.340 0.360 RESID 83 (S): CB 62.700 62.700 62.280 0.420 RESID 83 (S): H 7.610 7.610 7.865 -0.255 RESID 84 (F): N 122.200 122.200 124.133 -1.933 RESID 84 (F): HA 4.220 4.220 4.283 -0.063 RESID 84 (F): C 175.000 175.000 176.514 -1.514 RESID 84 (F): CA 60.000 60.000 61.119 -1.119 RESID 84 (F): CB 39.200 39.200 39.551 -0.351 RESID 84 (F): H 7.490 7.490 7.411 0.079 RESID 85 (W): N 120.700 120.700 120.385 0.315 RESID 85 (W): HA 3.760 3.760 4.152 -0.392 RESID 85 (W): CA 59.800 59.800 60.464 -0.664 RESID 85 (W): CB 29.200 29.200 29.594 -0.394 RESID 85 (W): H 8.770 8.770 7.989 0.781 RESID 86 (E): N 119.100 119.100 117.244 1.856 RESID 86 (E): HA 4.080 4.080 3.925 0.155 RESID 86 (E): C 179.100 179.100 178.853 0.247 RESID 86 (E): CA 59.300 59.300 59.258 0.042 RESID 86 (E): CB 29.500 29.500 29.100 0.400 RESID 86 (E): H 8.150 8.150 8.357 -0.207 RESID 87 (L): N 120.800 120.800 119.904 0.896 RESID 87 (L): HA 4.050 4.050 4.017 0.033 RESID 87 (L): C 178.900 178.900 178.540 0.360 RESID 87 (L): CA 57.900 57.900 57.282 0.618 RESID 87 (L): CB 41.300 41.300 42.191 -0.891 RESID 87 (L): H 7.600 7.600 7.385 0.215 RESID 88 (I): N 115.200 115.200 118.732 -3.532 RESID 88 (I): HA 3.580 3.580 3.380 0.200 RESID 88 (I): C 177.300 177.300 177.497 -0.197 RESID 88 (I): CA 63.000 63.000 64.953 -1.953 RESID 88 (I): CB 35.600 35.600 36.712 -1.112 RESID 88 (I): H 7.960 7.960 7.131 0.829 RESID 89 (G): N 108.100 108.100 107.004 1.096 RESID 89 (G): C 175.700 175.700 175.531 0.169 RESID 89 (G): CA 45.400 45.400 46.980 -1.581 RESID 89 (G): H 7.620 7.620 7.597 0.023 RESID 90 (E): N 120.000 120.000 121.234 -1.234 RESID 90 (E): HA 3.960 3.960 4.104 -0.144 RESID 90 (E): C 179.100 179.100 178.307 0.793 RESID 90 (E): CA 58.200 58.200 57.812 0.388 RESID 90 (E): CB 28.800 28.800 29.452 -0.652 RESID 90 (E): H 7.410 7.410 7.554 -0.144 RESID 91 (A): N 122.400 122.400 122.886 -0.486 RESID 91 (A): HA 4.020 4.020 3.888 0.132 RESID 91 (A): C 178.700 178.700 179.216 -0.516 RESID 91 (A): CA 54.000 54.000 55.050 -1.050 RESID 91 (A): CB 18.000 18.000 18.256 -0.256 RESID 91 (A): H 7.610 7.610 7.454 0.156 RESID 92 (A): N 118.000 118.000 119.335 -1.335 RESID 92 (A): HA 3.670 3.670 4.333 -0.663 RESID 92 (A): C 177.900 177.900 178.915 -1.015 RESID 92 (A): CA 53.900 53.900 53.859 0.041 RESID 92 (A): CB 17.900 17.900 18.611 -0.711 RESID 92 (A): H 7.740 7.740 8.007 -0.267 RESID 93 (K): N 114.600 114.600 115.661 -1.061 RESID 93 (K): HA 3.770 3.770 4.072 -0.302 RESID 93 (K): C 177.000 177.000 177.704 -0.704 RESID 93 (K): CA 57.500 57.500 58.753 -1.253 RESID 93 (K): CB 31.800 31.800 32.465 -0.666 RESID 93 (K): H 7.200 7.200 7.641 -0.441 RESID 94 (S): N 113.000 113.000 113.913 -0.913 RESID 94 (S): HA 4.450 4.450 4.414 0.036 RESID 94 (S): C 174.500 174.500 174.618 -0.118 RESID 94 (S): CA 58.800 58.800 59.702 -0.902 RESID 94 (S): CB 63.900 63.900 64.590 -0.690 RESID 94 (S): H 7.530 7.530 7.566 -0.036 RESID 95 (V): N 122.100 122.100 121.444 0.656 RESID 95 (V): HA 3.940 3.940 4.220 -0.280 RESID 95 (V): C 175.400 175.400 174.048 1.352 RESID 95 (V): CA 63.200 63.200 61.419 1.781 RESID 95 (V): CB 31.500 31.500 33.393 -1.893 RESID 95 (V): H 7.440 7.440 8.028 -0.588 RESID 96 (K): N 126.300 126.300 125.926 0.374 RESID 96 (K): HA 4.400 4.400 4.630 -0.230 RESID 96 (K): C 176.000 176.000 174.771 1.229 RESID 96 (K): CA 55.500 55.500 54.859 0.641 RESID 96 (K): CB 32.500 32.500 35.191 -2.691 RESID 96 (K): H 8.470 8.470 8.343 0.127 RESID 97 (L): N 123.400 123.400 123.619 -0.219 RESID 97 (L): HA 4.410 4.410 4.449 -0.039 RESID 97 (L): C 176.700 176.700 177.308 -0.608 RESID 97 (L): CA 54.400 54.400 55.042 -0.642 RESID 97 (L): CB 42.300 42.300 42.606 -0.306 RESID 97 (L): H 8.140 8.140 8.358 -0.218 RESID 98 (E): N 121.400 121.400 125.539 -4.139 RESID 98 (E): HA 4.340 4.340 4.350 -0.010 RESID 98 (E): C 175.900 175.900 175.729 0.171 RESID 98 (E): CA 56.200 56.200 55.973 0.227 RESID 98 (E): CB 30.100 30.100 27.856 2.244 RESID 98 (E): H 8.320 8.320 8.602 -0.282 RESID 99 (R): N 122.800 122.800 121.112 1.688 RESID 99 (R): HA 4.810 4.810 4.750 0.060 RESID 99 (R): C 173.900 173.900 173.501 0.399 RESID 99 (R): CA 53.600 53.600 52.925 0.675 RESID 99 (R): CB 29.900 29.900 30.531 -0.631 RESID 99 (R): H 8.280 8.280 7.819 0.461 RESID 100 (P): HA 4.520 4.520 4.455 0.065 RESID 100 (P): C 176.700 176.700 176.677 0.023 RESID 100 (P): CA 62.800 62.800 62.966 -0.166 RESID 100 (P): CB 31.700 31.700 32.135 -0.435 RESID 101 (V): N 120.500 120.500 116.630 3.870 RESID 101 (V): HA 4.130 4.130 3.734 0.396 RESID 101 (V): C 176.000 176.000 176.556 -0.556 RESID 101 (V): CA 62.100 62.100 62.907 -0.807 RESID 101 (V): CB 32.200 32.200 30.385 1.815 RESID 101 (V): H 8.230 8.230 8.454 -0.224 RESID 102 (R): N 124.600 124.600 120.628 3.972 RESID 102 (R): HA 4.420 4.420 4.210 0.210 RESID 102 (R): C 176.400 176.400 177.371 -0.971 RESID 102 (R): CA 55.900 55.900 57.002 -1.102 RESID 102 (R): CB 30.700 30.700 30.753 -0.053 RESID 102 (R): H 8.390 8.390 8.689 -0.299 RESID 103 (G): N 110.400 110.400 104.406 5.994 RESID 103 (G): C 172.900 172.900 172.454 0.446 RESID 103 (G): CA 45.000 45.000 44.688 0.312 RESID 103 (G): H 8.400 8.400 7.703 0.697 N HA C CA CB H RESID 6 (S): 1.194 0.147 -0.114 -0.825 -0.293 0.524 RESID 7 (A): -0.205 -0.138 1.546 0.980 -1.885 0.060 RESID 8 (N): -0.146 0.036 -0.078 -0.194 -1.845 -0.057 RESID 9 (A): 1.594 0.129 0.859 -0.607 0.740 -0.360 RESID 10 (E): 1.223 0.112 -0.053 -0.713 -0.032 -0.131 RESID 11 (D): 2.195 -0.078 1.000 0.521 -0.396 0.333 RESID 12 (A): 1.912 -0.275 1.619 -0.492 -0.086 0.040 RESID 13 (Q): -0.441 -0.144 -0.279 -0.375 -0.798 -0.212 RESID 14 (E): 1.141 0.121 -0.594 -0.966 1.010 -0.124 RESID 15 (F): 0.840 0.258 -0.208 -2.484 -0.463 0.660 RESID 16 (S): 2.059 0.474 -0.763 -1.228 0.913 0.669 RESID 17 (D): -0.233 -0.026 2.617 1.010 -1.010 0.275 RESID 18 (V): 1.326 -0.354 0.214 2.205 -1.111 0.618 RESID 19 (E): 0.902 -0.265 -0.200 0.354 -1.060 0.391 RESID 20 (R): 0.398 0.401 0.627 -0.006 -0.187 0.231 RESID 21 (A): 1.505 0.154 -0.304 0.910 -0.378 0.756 RESID 22 (I): -1.458 0.057 -0.516 0.221 -0.233 0.176 RESID 23 (E): 0.916 -0.020 -1.073 0.313 0.394 0.531 RESID 24 (T): 1.722 -0.175 0.666 0.529 -0.587 1.013 RESID 25 (L): 1.962 -0.140 -0.385 1.176 -0.142 0.120 RESID 26 (I): -0.916 0.024 0.014 0.990 -0.508 0.138 RESID 27 (K): -0.411 0.148 0.786 0.167 0.373 0.367 RESID 28 (N): 0.071 -0.196 -1.651 1.569 1.609 0.126 RESID 29 (F): -3.097 0.281 -1.083 -0.616 -0.095 -0.368 RESID 30 (H): -1.535 -0.159 0.396 -0.480 0.127 0.421 RESID 31 (Q): 0.169 -0.001 -0.671 -0.490 -0.879 0.033 RESID 32 (Y): -1.373 -0.269 -2.032 1.200 -0.678 -0.417 RESID 33 (S): -3.581 0.286 -0.007 -1.594 2.427 -0.847 RESID 34 (V): 8.045 0.173 0.691 -0.945 0.561 0.626 RESID 35 (E): 2.936 0.034 -0.367 0.156 -0.304 0.262 RESID 36 (G): 2.033 ----- -0.218 0.106 ----- 0.489 RESID 37 (G): 1.846 ----- -0.501 0.270 ----- 0.423 RESID 38 (K): 5.528 0.785 0.088 -2.400 1.996 -0.023 RESID 39 (E): 2.932 -0.177 -0.048 0.209 -2.732 0.883 RESID 40 (T): -1.660 0.257 0.478 -0.725 1.062 -0.715 RESID 41 (L): 0.605 0.278 1.475 -0.417 -1.290 0.123 RESID 42 (T): 2.616 0.086 0.822 0.995 -2.094 1.173 RESID 43 (P): ----- -0.204 -0.173 0.896 -0.071 ----- RESID 44 (S): -2.337 -0.089 -0.122 -0.422 -0.760 -0.535 RESID 45 (E): 1.827 0.085 0.460 0.392 0.340 -0.237 RESID 46 (L): -3.756 0.039 -1.298 -0.379 -0.334 0.027 RESID 47 (R): 0.316 -0.079 0.535 -0.174 -0.872 -0.001 RESID 48 (D): 2.626 -0.008 -1.810 -0.268 -1.641 -0.115 RESID 49 (L): 4.244 -0.811 0.684 1.578 0.230 0.152 RESID 50 (V): -2.583 -0.082 0.325 -0.537 0.346 0.429 RESID 51 (T): -0.825 -0.037 -0.346 -0.296 0.143 0.453 RESID 52 (Q): -2.813 -0.000 0.134 -0.456 -0.528 0.354 RESID 53 (Q): -4.147 0.316 0.939 -0.510 -2.053 0.578 RESID 54 (L): -0.917 0.432 1.725 1.449 0.507 0.419 RESID 55 (P): ----- 0.175 0.727 0.292 -1.099 ----- RESID 56 (H): -1.009 0.052 -0.140 0.314 -1.137 1.456 RESID 57 (L): -2.558 -0.000 0.344 -0.427 0.153 -0.226 RESID 58 (M): 0.842 -0.264 -1.431 1.716 -1.068 0.209 RESID 59 (P): ----- -0.283 -0.481 0.581 -1.115 ----- RESID 60 (S): -3.437 0.306 -1.489 -2.897 0.213 -0.509 RESID 61 (N): 3.353 0.200 -0.336 -1.732 -0.243 -0.165 RESID 62 (C): -0.220 0.027 0.329 -0.049 -0.664 0.469 RESID 63 (G): 1.194 ----- 0.343 1.708 ----- 0.826 RESID 64 (L): -2.940 0.181 -0.346 0.270 0.465 -0.720 RESID 65 (E): -0.196 0.043 1.116 1.393 0.083 0.023 RESID 66 (E): 0.182 0.049 -0.672 0.219 -0.015 0.264 RESID 67 (K): 1.855 -0.130 1.179 2.557 -0.253 -0.199 RESID 68 (I): -2.350 -0.097 0.615 0.634 -0.570 1.007 RESID 69 (A): 0.891 0.272 0.830 -0.660 -0.044 -0.174 RESID 70 (N): -0.609 0.339 -1.293 -1.453 -0.272 0.122 RESID 71 (L): 3.433 -0.253 0.043 0.305 1.472 0.302 RESID 72 (G): -1.724 ----- -0.903 -0.736 ----- -0.158 RESID 73 (S): 0.011 0.314 0.092 -0.287 -0.061 0.224 RESID 74 (C): -2.869 0.169 0.659 -1.109 -1.181 0.603 RESID 75 (N): -3.166 -0.040 -1.885 -0.263 -1.213 -0.408 RESID 76 (D): -3.194 0.190 -1.721 -2.237 0.152 -0.444 RESID 77 (S): -1.812 -0.121 -0.483 -0.155 -0.586 -0.081 RESID 78 (K): 2.690 0.616 -0.606 -1.479 1.121 0.390 RESID 79 (L): 3.237 0.479 -1.289 -2.035 -0.545 0.682 RESID 80 (E): 3.487 0.038 -0.017 0.420 -1.722 0.255 RESID 81 (F): -0.493 0.542 0.817 0.108 -0.619 0.746 RESID 82 (R): -2.649 0.024 -0.072 -0.112 -0.136 0.203 RESID 83 (S): 1.286 0.189 -0.701 0.360 0.420 -0.255 RESID 84 (F): -1.933 -0.063 -1.514 -1.119 -0.351 0.079 RESID 85 (W): 0.315 -0.392 ----- -0.664 -0.394 0.781 RESID 86 (E): 1.856 0.155 0.247 0.042 0.400 -0.207 RESID 87 (L): 0.896 0.033 0.360 0.618 -0.891 0.215 RESID 88 (I): -3.532 0.200 -0.197 -1.953 -1.112 0.829 RESID 89 (G): 1.096 ----- 0.169 -1.581 ----- 0.023 RESID 90 (E): -1.234 -0.144 0.793 0.388 -0.652 -0.144 RESID 91 (A): -0.486 0.132 -0.516 -1.050 -0.256 0.156 RESID 92 (A): -1.335 -0.663 -1.015 0.041 -0.711 -0.267 RESID 93 (K): -1.061 -0.302 -0.704 -1.253 -0.666 -0.441 RESID 94 (S): -0.913 0.036 -0.118 -0.902 -0.690 -0.036 RESID 95 (V): 0.656 -0.280 1.352 1.781 -1.893 -0.588 RESID 96 (K): 0.374 -0.230 1.229 0.641 -2.691 0.127 RESID 97 (L): -0.219 -0.039 -0.608 -0.642 -0.306 -0.218 RESID 98 (E): -4.139 -0.010 0.171 0.227 2.244 -0.282 RESID 99 (R): 1.688 0.060 0.399 0.675 -0.631 0.461 RESID 100 (P): ----- 0.065 0.023 -0.166 -0.435 ----- RESID 101 (V): 3.870 0.396 -0.556 -0.807 1.815 -0.224 RESID 102 (R): 3.972 0.210 -0.971 -1.102 -0.053 -0.299 RESID 103 (G): 5.994 ----- 0.446 0.312 ----- 0.697 DATA CS_STAT_INFO N RMS: 2.353 ppm Count: 95 Average Difference: -0.240 +/- 2.353 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 95 Average Difference: -0.015 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 98 Average Difference: 0.067 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 99 Average Difference: 0.112 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 93 Average Difference: 0.306 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 95 Average Difference: -0.157 +/- 0.443 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 120.420 3.680 RESID 5 (R): HA 4.050 4.050 4.252 -0.202 RESID 5 (R): C 173.800 173.800 176.800 -3.000 RESID 5 (R): CA 56.000 56.000 56.898 -0.898 RESID 5 (R): CB 30.700 30.700 30.029 0.671 RESID 5 (R): H 8.570 8.570 8.377 0.193 RESID 6 (S): N 117.500 117.500 114.538 2.962 RESID 6 (S): HA 4.510 4.510 4.422 0.088 RESID 6 (S): C 174.100 174.100 174.454 -0.354 RESID 6 (S): CA 58.000 58.000 57.669 0.331 RESID 6 (S): CB 63.700 63.700 64.293 -0.593 RESID 6 (S): H 8.370 8.370 8.069 0.301 RESID 7 (A): N 125.900 125.900 127.272 -1.372 RESID 7 (A): HA 4.400 4.400 4.481 -0.081 RESID 7 (A): C 177.200 177.200 177.470 -0.270 RESID 7 (A): CA 52.600 52.600 52.194 0.406 RESID 7 (A): CB 19.000 19.000 19.747 -0.747 RESID 7 (A): H 8.410 8.410 8.662 -0.252 RESID 8 (N): N 117.400 117.400 115.943 1.457 RESID 8 (N): HA 4.770 4.770 4.237 0.533 RESID 8 (N): C 174.900 174.900 175.187 -0.287 RESID 8 (N): CA 52.900 52.900 55.747 -2.847 RESID 8 (N): CB 38.800 38.800 36.963 1.837 RESID 8 (N): H 8.360 8.360 8.371 -0.011 RESID 9 (A): N 124.400 124.400 122.656 1.744 RESID 9 (A): HA 4.350 4.350 4.630 -0.280 RESID 9 (A): C 177.800 177.800 178.496 -0.696 RESID 9 (A): CA 52.700 52.700 52.051 0.649 RESID 9 (A): CB 18.900 18.900 19.708 -0.808 RESID 9 (A): H 8.270 8.270 8.259 0.011 RESID 10 (E): N 119.300 119.300 119.266 0.034 RESID 10 (E): HA 4.310 4.310 4.096 0.214 RESID 10 (E): C 176.400 176.400 176.254 0.146 RESID 10 (E): CA 56.900 56.900 57.861 -0.961 RESID 10 (E): CB 29.600 29.600 29.562 0.038 RESID 10 (E): H 8.470 8.470 7.671 0.799 RESID 11 (D): N 120.600 120.600 118.368 2.232 RESID 11 (D): HA 4.610 4.610 4.718 -0.108 RESID 11 (D): C 176.100 176.100 175.442 0.658 RESID 11 (D): CA 54.300 54.300 52.829 1.471 RESID 11 (D): CB 40.800 40.800 41.282 -0.482 RESID 11 (D): H 8.200 8.200 7.985 0.215 RESID 12 (A): N 123.800 123.800 122.175 1.625 RESID 12 (A): HA 4.090 4.090 3.975 0.115 RESID 12 (A): C 177.800 177.800 177.092 0.708 RESID 12 (A): CA 52.500 52.500 53.054 -0.554 RESID 12 (A): CB 18.800 18.800 18.934 -0.135 RESID 12 (A): H 8.070 8.070 7.122 0.948 RESID 13 (Q): N 118.500 118.500 119.920 -1.420 RESID 13 (Q): HA 4.270 4.270 4.257 0.013 RESID 13 (Q): C 175.700 175.700 175.981 -0.281 RESID 13 (Q): CA 55.900 55.900 55.709 0.191 RESID 13 (Q): CB 29.100 29.100 29.324 -0.224 RESID 13 (Q): H 8.230 8.230 8.098 0.132 RESID 14 (E): N 120.600 120.600 119.521 1.079 RESID 14 (E): HA 4.300 4.300 4.262 0.038 RESID 14 (E): C 175.800 175.800 176.613 -0.813 RESID 14 (E): CA 55.800 55.800 57.170 -1.370 RESID 14 (E): CB 29.900 29.900 30.009 -0.109 RESID 14 (E): H 8.100 8.100 8.007 0.093 RESID 15 (F): N 121.100 121.100 118.995 2.105 RESID 15 (F): HA 4.880 4.880 4.852 0.028 RESID 15 (F): C 176.900 176.900 176.912 -0.012 RESID 15 (F): CA 55.300 55.300 54.406 0.894 RESID 15 (F): CB 39.300 39.300 39.495 -0.195 RESID 15 (F): H 8.030 8.030 7.552 0.478 RESID 16 (S): N 119.400 119.400 117.705 1.695 RESID 16 (S): HA 4.850 4.850 4.375 0.475 RESID 16 (S): C 174.800 174.800 175.540 -0.740 RESID 16 (S): CA 57.000 57.000 58.782 -1.782 RESID 16 (S): CB 65.600 65.600 64.393 1.207 RESID 16 (S): H 9.530 9.530 8.603 0.927 RESID 17 (D): N 121.300 121.300 121.975 -0.675 RESID 17 (D): HA 4.550 4.550 4.460 0.090 RESID 17 (D): C 179.700 179.700 178.380 1.320 RESID 17 (D): CA 58.000 58.000 57.730 0.270 RESID 17 (D): CB 39.500 39.500 40.486 -0.986 RESID 17 (D): H 9.270 9.270 8.941 0.329 RESID 18 (V): N 120.600 120.600 120.239 0.361 RESID 18 (V): HA 3.680 3.680 3.918 -0.238 RESID 18 (V): C 176.900 176.900 177.411 -0.511 RESID 18 (V): CA 66.500 66.500 65.321 1.179 RESID 18 (V): CB 31.900 31.900 31.684 0.216 RESID 18 (V): H 8.230 8.230 7.919 0.311 RESID 19 (E): N 121.000 121.000 119.664 1.336 RESID 19 (E): HA 3.740 3.740 4.106 -0.366 RESID 19 (E): C 178.600 178.600 178.946 -0.346 RESID 19 (E): CA 60.000 60.000 59.473 0.527 RESID 19 (E): CB 28.700 28.700 29.722 -1.022 RESID 19 (E): H 8.180 8.180 7.664 0.516 RESID 20 (R): N 118.100 118.100 117.867 0.233 RESID 20 (R): HA 4.300 4.300 4.528 -0.228 RESID 20 (R): C 178.700 178.700 178.409 0.291 RESID 20 (R): CA 59.100 59.100 58.408 0.692 RESID 20 (R): CB 29.700 29.700 29.934 -0.234 RESID 20 (R): H 8.920 8.920 8.439 0.481 RESID 21 (A): N 123.800 123.800 124.486 -0.686 RESID 21 (A): HA 4.420 4.420 4.144 0.276 RESID 21 (A): C 179.300 179.300 179.351 -0.051 RESID 21 (A): CA 55.200 55.200 55.153 0.047 RESID 21 (A): CB 17.900 17.900 18.315 -0.415 RESID 21 (A): H 8.060 8.060 7.773 0.287 RESID 22 (I): N 118.200 118.200 118.060 0.140 RESID 22 (I): HA 3.720 3.720 3.779 -0.059 RESID 22 (I): C 177.500 177.500 178.329 -0.829 RESID 22 (I): CA 66.000 66.000 65.662 0.338 RESID 22 (I): CB 37.400 37.400 37.808 -0.408 RESID 22 (I): H 8.010 8.010 7.551 0.459 RESID 23 (E): N 120.100 120.100 119.151 0.949 RESID 23 (E): HA 3.960 3.960 4.053 -0.093 RESID 23 (E): C 178.000 178.000 179.196 -1.196 RESID 23 (E): CA 60.300 60.300 59.685 0.615 RESID 23 (E): CB 29.500 29.500 29.538 -0.038 RESID 23 (E): H 8.450 8.450 7.841 0.609 RESID 24 (T): N 117.300 117.300 116.484 0.816 RESID 24 (T): HA 4.010 4.010 4.114 -0.104 RESID 24 (T): C 177.000 177.000 176.653 0.347 RESID 24 (T): CA 67.100 67.100 66.878 0.222 RESID 24 (T): CB 68.200 68.200 68.512 -0.312 RESID 24 (T): H 8.720 8.720 8.365 0.355 RESID 25 (L): N 123.400 123.400 121.476 1.924 RESID 25 (L): HA 4.280 4.280 4.312 -0.032 RESID 25 (L): C 178.200 178.200 179.036 -0.836 RESID 25 (L): CA 59.300 59.300 58.212 1.089 RESID 25 (L): CB 41.700 41.700 41.732 -0.032 RESID 25 (L): H 8.150 8.150 7.812 0.338 RESID 26 (I): N 119.500 119.500 120.016 -0.516 RESID 26 (I): HA 4.000 4.000 3.996 0.004 RESID 26 (I): C 177.900 177.900 177.732 0.168 RESID 26 (I): CA 64.100 64.100 64.950 -0.850 RESID 26 (I): CB 37.300 37.300 37.905 -0.605 RESID 26 (I): H 8.510 8.510 7.690 0.820 RESID 27 (K): N 120.500 120.500 118.862 1.638 RESID 27 (K): HA 4.150 4.150 3.813 0.337 RESID 27 (K): C 179.600 179.600 178.841 0.759 RESID 27 (K): CA 60.100 60.100 58.064 2.036 RESID 27 (K): CB 32.000 32.000 31.264 0.736 RESID 27 (K): H 9.000 9.000 8.558 0.442 RESID 28 (N): N 117.300 117.300 117.733 -0.433 RESID 28 (N): HA 4.560 4.560 4.785 -0.225 RESID 28 (N): C 176.000 176.000 177.241 -1.241 RESID 28 (N): CA 57.700 57.700 55.840 1.860 RESID 28 (N): CB 40.300 40.300 38.824 1.476 RESID 28 (N): H 7.990 7.990 7.617 0.373 RESID 29 (F): N 119.100 119.100 122.647 -3.547 RESID 29 (F): HA 3.910 3.910 3.768 0.142 RESID 29 (F): C 176.200 176.200 177.506 -1.306 RESID 29 (F): CA 61.200 61.200 61.699 -0.499 RESID 29 (F): CB 38.600 38.600 39.047 -0.447 RESID 29 (F): H 7.990 7.990 8.129 -0.139 RESID 30 (H): N 114.700 114.700 119.682 -4.982 RESID 30 (H): HA 4.320 4.320 4.240 0.080 RESID 30 (H): C 177.400 177.400 177.827 -0.427 RESID 30 (H): CA 58.500 58.500 59.307 -0.807 RESID 30 (H): CB 29.600 29.600 29.700 -0.100 RESID 30 (H): H 8.180 8.180 8.734 -0.554 RESID 31 (Q): N 118.500 118.500 118.549 -0.049 RESID 31 (Q): HA 4.080 4.080 3.981 0.099 RESID 31 (Q): C 176.600 176.600 177.826 -1.226 RESID 31 (Q): CA 57.800 57.800 58.573 -0.773 RESID 31 (Q): CB 28.400 28.400 28.987 -0.587 RESID 31 (Q): H 8.280 8.280 8.287 -0.007 RESID 32 (Y): N 115.700 115.700 114.749 0.951 RESID 32 (Y): HA 4.210 4.210 4.578 -0.368 RESID 32 (Y): C 174.800 174.800 176.604 -1.804 RESID 32 (Y): CA 59.700 59.700 58.009 1.691 RESID 32 (Y): CB 38.700 38.700 40.408 -1.708 RESID 32 (Y): H 7.410 7.410 7.630 -0.220 RESID 33 (S): N 114.000 114.000 117.580 -3.580 RESID 33 (S): HA 4.530 4.530 4.181 0.349 RESID 33 (S): C 175.000 175.000 174.096 0.904 RESID 33 (S): CA 57.200 57.200 59.039 -1.839 RESID 33 (S): CB 63.200 63.200 60.930 2.270 RESID 33 (S): H 7.260 7.260 8.230 -0.970 RESID 34 (V): N 126.600 126.600 122.476 4.124 RESID 34 (V): HA 4.010 4.010 3.750 0.260 RESID 34 (V): C 177.800 177.800 177.255 0.545 RESID 34 (V): CA 64.400 64.400 65.679 -1.279 RESID 34 (V): CB 32.100 32.100 31.630 0.470 RESID 34 (V): H 8.490 8.490 7.787 0.703 RESID 35 (E): N 122.100 122.100 119.229 2.871 RESID 35 (E): HA 4.250 4.250 4.168 0.082 RESID 35 (E): C 177.800 177.800 178.472 -0.672 RESID 35 (E): CA 57.500 57.500 57.727 -0.227 RESID 35 (E): CB 29.800 29.800 29.885 -0.085 RESID 35 (E): H 8.980 8.980 8.514 0.466 RESID 36 (G): N 108.500 108.500 105.782 2.718 RESID 36 (G): C 175.000 175.000 174.954 0.046 RESID 36 (G): CA 45.300 45.300 45.083 0.217 RESID 36 (G): H 8.490 8.490 8.422 0.068 RESID 37 (G): N 108.700 108.700 107.523 1.177 RESID 37 (G): C 174.100 174.100 174.756 -0.656 RESID 37 (G): CA 45.800 45.800 45.442 0.358 RESID 37 (G): H 8.140 8.140 7.392 0.748 RESID 38 (K): N 118.000 118.000 114.548 3.452 RESID 38 (K): HA 4.470 4.470 3.843 0.627 RESID 38 (K): C 176.000 176.000 177.039 -1.039 RESID 38 (K): CA 56.100 56.100 57.371 -1.272 RESID 38 (K): CB 32.700 32.700 30.168 2.532 RESID 38 (K): H 8.050 8.050 8.618 -0.568 RESID 39 (E): N 118.100 118.100 116.128 1.972 RESID 39 (E): HA 4.560 4.560 4.352 0.208 RESID 39 (E): C 175.600 175.600 176.405 -0.805 RESID 39 (E): CA 56.800 56.800 57.137 -0.337 RESID 39 (E): CB 30.200 30.200 30.783 -0.583 RESID 39 (E): H 8.630 8.630 7.978 0.652 RESID 40 (T): N 108.100 108.100 109.907 -1.807 RESID 40 (T): HA 5.160 5.160 5.167 -0.007 RESID 40 (T): C 173.400 173.400 173.362 0.038 RESID 40 (T): CA 59.300 59.300 60.578 -1.278 RESID 40 (T): CB 72.100 72.100 72.307 -0.207 RESID 40 (T): H 7.490 7.490 7.758 -0.268 RESID 41 (L): N 120.700 120.700 121.608 -0.908 RESID 41 (L): HA 5.040 5.040 4.547 0.493 RESID 41 (L): C 177.000 177.000 176.128 0.872 RESID 41 (L): CA 53.300 53.300 53.325 -0.025 RESID 41 (L): CB 45.300 45.300 43.944 1.357 RESID 41 (L): H 8.660 8.660 8.658 0.002 RESID 42 (T): N 113.500 113.500 110.811 2.689 RESID 42 (T): HA 5.000 5.000 4.828 0.172 RESID 42 (T): C 174.100 174.100 173.266 0.834 RESID 42 (T): CA 59.800 59.800 58.941 0.859 RESID 42 (T): CB 68.100 68.100 70.427 -2.327 RESID 42 (T): H 9.130 9.130 8.220 0.910 RESID 43 (P): HA 4.150 4.150 4.263 -0.113 RESID 43 (P): C 178.600 178.600 178.434 0.166 RESID 43 (P): CA 66.200 66.200 66.296 -0.096 RESID 43 (P): CB 31.700 31.700 31.714 -0.014 RESID 44 (S): N 111.600 111.600 112.037 -0.437 RESID 44 (S): HA 4.170 4.170 4.213 -0.043 RESID 44 (S): C 176.200 176.200 175.888 0.312 RESID 44 (S): CA 61.500 61.500 62.365 -0.865 RESID 44 (S): CB 62.200 62.200 62.795 -0.596 RESID 44 (S): H 8.090 8.090 8.824 -0.734 RESID 45 (E): N 123.900 123.900 120.615 3.285 RESID 45 (E): HA 4.260 4.260 4.326 -0.066 RESID 45 (E): C 179.000 179.000 178.306 0.694 RESID 45 (E): CA 59.100 59.100 57.925 1.175 RESID 45 (E): CB 29.700 29.700 29.779 -0.079 RESID 45 (E): H 7.700 7.700 7.709 -0.009 RESID 46 (L): N 118.900 118.900 123.647 -4.747 RESID 46 (L): HA 4.080 4.080 4.092 -0.012 RESID 46 (L): C 177.600 177.600 178.322 -0.722 RESID 46 (L): CA 57.300 57.300 58.022 -0.722 RESID 46 (L): CB 40.900 40.900 41.717 -0.817 RESID 46 (L): H 8.400 8.400 8.441 -0.041 RESID 47 (R): N 119.300 119.300 116.504 2.796 RESID 47 (R): HA 3.770 3.770 4.052 -0.282 RESID 47 (R): C 178.900 178.900 178.517 0.383 RESID 47 (R): CA 60.000 60.000 58.825 1.175 RESID 47 (R): CB 29.000 29.000 29.208 -0.208 RESID 47 (R): H 8.260 8.260 8.433 -0.173 RESID 48 (D): N 122.300 122.300 121.173 1.127 RESID 48 (D): HA 4.430 4.430 4.543 -0.113 RESID 48 (D): C 176.700 176.700 177.870 -1.170 RESID 48 (D): CA 57.500 57.500 57.150 0.350 RESID 48 (D): CB 39.400 39.400 41.365 -1.965 RESID 48 (D): H 8.160 8.160 7.465 0.695 RESID 49 (L): N 122.600 122.600 119.138 3.462 RESID 49 (L): HA 3.170 3.170 3.931 -0.761 RESID 49 (L): C 179.100 179.100 178.510 0.590 RESID 49 (L): CA 59.000 59.000 57.615 1.385 RESID 49 (L): CB 41.300 41.300 41.118 0.182 RESID 49 (L): H 7.980 7.980 8.122 -0.142 RESID 50 (V): N 118.200 118.200 119.897 -1.697 RESID 50 (V): HA 3.550 3.550 3.687 -0.137 RESID 50 (V): C 178.800 178.800 178.305 0.495 RESID 50 (V): CA 66.400 66.400 67.095 -0.695 RESID 50 (V): CB 31.500 31.500 31.077 0.423 RESID 50 (V): H 8.390 8.390 8.093 0.297 RESID 51 (T): N 115.000 115.000 113.716 1.284 RESID 51 (T): HA 3.990 3.990 4.162 -0.172 RESID 51 (T): C 176.000 176.000 176.150 -0.150 RESID 51 (T): CA 65.800 65.800 65.079 0.721 RESID 51 (T): CB 68.900 68.900 68.806 0.094 RESID 51 (T): H 8.480 8.480 7.568 0.912 RESID 52 (Q): N 116.400 116.400 118.998 -2.598 RESID 52 (Q): HA 4.250 4.250 4.294 -0.044 RESID 52 (Q): C 178.300 178.300 177.497 0.803 RESID 52 (Q): CA 57.800 57.800 57.890 -0.090 RESID 52 (Q): CB 28.500 28.500 29.388 -0.888 RESID 52 (Q): H 8.180 8.180 8.071 0.109 RESID 53 (Q): N 112.100 112.100 114.615 -2.515 RESID 53 (Q): HA 4.850 4.850 4.592 0.258 RESID 53 (Q): C 176.900 176.900 176.124 0.776 RESID 53 (Q): CA 55.000 55.000 55.852 -0.852 RESID 53 (Q): CB 28.400 28.400 31.149 -2.749 RESID 53 (Q): H 8.490 8.490 8.039 0.451 RESID 54 (L): N 119.800 119.800 120.581 -0.781 RESID 54 (L): HA 5.250 5.250 4.921 0.329 RESID 54 (L): C 176.900 176.900 174.711 2.189 RESID 54 (L): CA 53.900 53.900 52.642 1.258 RESID 54 (L): CB 42.100 42.100 42.139 -0.039 RESID 54 (L): H 7.920 7.920 7.531 0.389 RESID 55 (P): HA 4.470 4.470 4.610 -0.140 RESID 55 (P): C 178.300 178.300 177.805 0.495 RESID 55 (P): CA 65.300 65.300 64.512 0.788 RESID 55 (P): CB 30.700 30.700 31.698 -0.998 RESID 56 (H): N 116.500 116.500 117.974 -1.474 RESID 56 (H): HA 4.590 4.590 4.485 0.105 RESID 56 (H): C 176.300 176.300 177.107 -0.807 RESID 56 (H): CA 57.800 57.800 57.644 0.156 RESID 56 (H): CB 28.300 28.300 29.308 -1.008 RESID 56 (H): H 9.770 9.770 7.811 1.959 RESID 57 (L): N 116.600 116.600 119.335 -2.735 RESID 57 (L): HA 4.330 4.330 4.196 0.134 RESID 57 (L): C 176.400 176.400 176.246 0.154 RESID 57 (L): CA 55.400 55.400 56.229 -0.829 RESID 57 (L): CB 42.500 42.500 42.055 0.445 RESID 57 (L): H 7.830 7.830 8.053 -0.223 RESID 58 (M): N 118.000 118.000 111.846 6.154 RESID 58 (M): HA 4.540 4.540 4.976 -0.436 RESID 58 (M): C 171.600 171.600 173.003 -1.403 RESID 58 (M): CA 53.500 53.500 53.114 0.386 RESID 58 (M): CB 32.700 32.700 34.403 -1.703 RESID 58 (M): H 7.970 7.970 7.706 0.264 RESID 59 (P): HA 4.450 4.450 4.767 -0.317 RESID 59 (P): C 177.400 177.400 178.300 -0.900 RESID 59 (P): CA 63.100 63.100 62.472 0.628 RESID 59 (P): CB 31.900 31.900 33.021 -1.121 RESID 60 (S): N 114.900 114.900 117.698 -2.798 RESID 60 (S): HA 4.340 4.340 4.021 0.319 RESID 60 (S): C 174.700 174.700 176.073 -1.373 RESID 60 (S): CA 59.100 59.100 60.930 -1.830 RESID 60 (S): CB 63.200 63.200 62.944 0.256 RESID 60 (S): H 8.360 8.360 8.790 -0.430 RESID 61 (N): N 120.800 120.800 119.825 0.975 RESID 61 (N): HA 4.810 4.810 4.520 0.290 RESID 61 (N): C 175.500 175.500 176.239 -0.739 RESID 61 (N): CA 53.000 53.000 55.345 -2.345 RESID 61 (N): CB 37.900 37.900 38.161 -0.261 RESID 61 (N): H 7.990 7.990 8.137 -0.147 RESID 62 (C): N 117.800 117.800 116.649 1.151 RESID 62 (C): HA 4.590 4.590 4.383 0.207 RESID 62 (C): C 175.300 175.300 175.035 0.265 RESID 62 (C): CA 59.200 59.200 59.971 -0.771 RESID 62 (C): CB 27.400 27.400 27.457 -0.057 RESID 62 (C): H 8.260 8.260 7.569 0.691 RESID 63 (G): N 111.300 111.300 109.104 2.196 RESID 63 (G): C 175.600 175.600 175.557 0.043 RESID 63 (G): CA 46.300 46.300 45.123 1.177 RESID 63 (G): H 8.520 8.520 7.899 0.621 RESID 64 (L): N 122.400 122.400 120.826 1.574 RESID 64 (L): HA 4.050 4.050 4.154 -0.104 RESID 64 (L): C 177.900 177.900 178.139 -0.239 RESID 64 (L): CA 57.600 57.600 56.134 1.466 RESID 64 (L): CB 42.000 42.000 40.993 1.007 RESID 64 (L): H 7.910 7.910 8.416 -0.506 RESID 65 (E): N 117.900 117.900 121.725 -3.825 RESID 65 (E): HA 3.910 3.910 3.922 -0.012 RESID 65 (E): C 179.100 179.100 178.054 1.046 RESID 65 (E): CA 60.000 60.000 58.616 1.384 RESID 65 (E): CB 28.400 28.400 27.913 0.486 RESID 65 (E): H 8.660 8.660 8.353 0.307 RESID 66 (E): N 120.000 120.000 119.545 0.455 RESID 66 (E): HA 4.120 4.120 4.020 0.100 RESID 66 (E): C 178.200 178.200 178.781 -0.581 RESID 66 (E): CA 59.100 59.100 59.076 0.024 RESID 66 (E): CB 29.100 29.100 29.094 0.006 RESID 66 (E): H 8.220 8.220 8.296 -0.076 RESID 67 (K): N 119.300 119.300 118.088 1.212 RESID 67 (K): HA 4.140 4.140 4.184 -0.044 RESID 67 (K): C 179.400 179.400 178.947 0.453 RESID 67 (K): CA 58.900 58.900 57.375 1.525 RESID 67 (K): CB 32.100 32.100 32.104 -0.004 RESID 67 (K): H 7.780 7.780 7.875 -0.095 RESID 68 (I): N 118.400 118.400 120.372 -1.972 RESID 68 (I): HA 3.720 3.720 3.752 -0.032 RESID 68 (I): C 177.800 177.800 177.460 0.340 RESID 68 (I): CA 64.500 64.500 64.770 -0.270 RESID 68 (I): CB 37.300 37.300 37.659 -0.359 RESID 68 (I): H 8.230 8.230 7.443 0.787 RESID 69 (A): N 122.900 122.900 121.110 1.790 RESID 69 (A): HA 4.220 4.220 4.045 0.175 RESID 69 (A): C 179.600 179.600 178.574 1.026 RESID 69 (A): CA 54.400 54.400 54.785 -0.385 RESID 69 (A): CB 17.900 17.900 17.936 -0.036 RESID 69 (A): H 8.070 8.070 8.104 -0.034 RESID 70 (N): N 115.400 115.400 114.551 0.849 RESID 70 (N): HA 4.870 4.870 4.570 0.300 RESID 70 (N): C 176.500 176.500 176.268 0.232 RESID 70 (N): CA 54.300 54.300 55.402 -1.102 RESID 70 (N): CB 38.700 38.700 39.699 -0.999 RESID 70 (N): H 7.880 7.880 7.713 0.167 RESID 71 (L): N 120.600 120.600 116.609 3.991 RESID 71 (L): HA 4.330 4.330 4.587 -0.257 RESID 71 (L): C 178.300 178.300 178.470 -0.170 RESID 71 (L): CA 56.300 56.300 55.928 0.372 RESID 71 (L): CB 42.300 42.300 40.623 1.677 RESID 71 (L): H 7.820 7.820 7.439 0.381 RESID 72 (G): N 106.800 106.800 108.011 -1.211 RESID 72 (G): C 174.400 174.400 175.098 -0.698 RESID 72 (G): CA 45.700 45.700 46.534 -0.834 RESID 72 (G): H 8.240 8.240 8.236 0.004 RESID 73 (S): N 115.600 115.600 114.660 0.940 RESID 73 (S): HA 4.570 4.570 4.299 0.271 RESID 73 (S): C 175.000 175.000 174.796 0.204 RESID 73 (S): CA 58.900 58.900 59.508 -0.608 RESID 73 (S): CB 63.600 63.600 63.380 0.220 RESID 73 (S): H 8.220 8.220 7.933 0.287 RESID 74 (C): N 119.300 119.300 121.493 -2.193 RESID 74 (C): HA 4.650 4.650 4.414 0.236 RESID 74 (C): C 174.500 174.500 174.024 0.476 RESID 74 (C): CA 58.700 58.700 58.825 -0.125 RESID 74 (C): CB 27.700 27.700 29.231 -1.531 RESID 74 (C): H 8.260 8.260 7.754 0.506 RESID 75 (N): N 120.000 120.000 122.702 -2.702 RESID 75 (N): HA 4.840 4.840 4.816 0.024 RESID 75 (N): C 174.700 174.700 175.478 -0.778 RESID 75 (N): CA 53.800 53.800 53.965 -0.165 RESID 75 (N): CB 38.900 38.900 40.030 -1.130 RESID 75 (N): H 8.430 8.430 8.734 -0.304 RESID 76 (D): N 119.200 119.200 119.789 -0.589 RESID 76 (D): HA 4.670 4.670 4.832 -0.162 RESID 76 (D): C 175.500 175.500 176.480 -0.980 RESID 76 (D): CA 54.400 54.400 54.684 -0.284 RESID 76 (D): CB 40.600 40.600 41.941 -1.341 RESID 76 (D): H 8.300 8.300 8.460 -0.160 RESID 77 (S): N 112.800 112.800 115.199 -2.399 RESID 77 (S): HA 4.260 4.260 4.436 -0.176 RESID 77 (S): C 173.300 173.300 174.264 -0.964 RESID 77 (S): CA 59.000 59.000 59.092 -0.092 RESID 77 (S): CB 63.100 63.100 63.488 -0.388 RESID 77 (S): H 8.220 8.220 8.315 -0.095 RESID 78 (K): N 120.600 120.600 117.557 3.043 RESID 78 (K): HA 4.560 4.560 4.008 0.552 RESID 78 (K): C 175.300 175.300 176.719 -1.419 RESID 78 (K): CA 55.600 55.600 56.888 -1.288 RESID 78 (K): CB 33.300 33.300 31.642 1.659 RESID 78 (K): H 7.930 7.930 7.694 0.236 RESID 79 (L): N 123.700 123.700 122.984 0.716 RESID 79 (L): HA 4.780 4.780 4.531 0.249 RESID 79 (L): C 176.100 176.100 176.688 -0.588 RESID 79 (L): CA 54.200 54.200 54.235 -0.035 RESID 79 (L): CB 42.000 42.000 40.231 1.769 RESID 79 (L): H 9.020 9.020 8.772 0.248 RESID 80 (E): N 121.200 121.200 121.295 -0.095 RESID 80 (E): HA 4.900 4.900 4.509 0.391 RESID 80 (E): C 177.100 177.100 178.144 -1.044 RESID 80 (E): CA 55.200 55.200 56.399 -1.199 RESID 80 (E): CB 31.600 31.600 30.494 1.106 RESID 80 (E): H 8.630 8.630 7.697 0.933 RESID 81 (F): N 123.500 123.500 122.852 0.648 RESID 81 (F): HA 3.530 3.530 3.184 0.346 RESID 81 (F): C 177.000 177.000 177.151 -0.151 RESID 81 (F): CA 62.300 62.300 61.561 0.739 RESID 81 (F): CB 38.500 38.500 38.764 -0.264 RESID 81 (F): H 9.360 9.360 8.886 0.474 RESID 82 (R): N 116.500 116.500 118.609 -2.109 RESID 82 (R): HA 4.040 4.040 3.819 0.221 RESID 82 (R): C 178.000 178.000 178.613 -0.613 RESID 82 (R): CA 59.200 59.200 58.937 0.263 RESID 82 (R): CB 29.200 29.200 29.475 -0.275 RESID 82 (R): H 8.940 8.940 8.512 0.428 RESID 83 (S): N 115.700 115.700 115.308 0.392 RESID 83 (S): HA 4.510 4.510 4.268 0.242 RESID 83 (S): C 175.800 175.800 176.378 -0.578 RESID 83 (S): CA 61.700 61.700 61.658 0.042 RESID 83 (S): CB 62.700 62.700 63.021 -0.321 RESID 83 (S): H 7.610 7.610 7.908 -0.298 RESID 84 (F): N 122.200 122.200 122.918 -0.718 RESID 84 (F): HA 4.220 4.220 4.268 -0.048 RESID 84 (F): C 175.000 175.000 176.799 -1.799 RESID 84 (F): CA 60.000 60.000 61.165 -1.165 RESID 84 (F): CB 39.200 39.200 39.548 -0.348 RESID 84 (F): H 7.490 7.490 7.600 -0.110 RESID 85 (W): N 120.700 120.700 120.001 0.699 RESID 85 (W): HA 3.760 3.760 3.991 -0.231 RESID 85 (W): CA 59.800 59.800 60.878 -1.078 RESID 85 (W): CB 29.200 29.200 29.312 -0.112 RESID 85 (W): H 8.770 8.770 8.559 0.211 RESID 86 (E): N 119.100 119.100 117.775 1.325 RESID 86 (E): HA 4.080 4.080 3.855 0.225 RESID 86 (E): C 179.100 179.100 178.927 0.173 RESID 86 (E): CA 59.300 59.300 59.038 0.262 RESID 86 (E): CB 29.500 29.500 29.300 0.200 RESID 86 (E): H 8.150 8.150 8.217 -0.067 RESID 87 (L): N 120.800 120.800 119.098 1.702 RESID 87 (L): HA 4.050 4.050 4.076 -0.026 RESID 87 (L): C 178.900 178.900 177.721 1.179 RESID 87 (L): CA 57.900 57.900 56.908 0.992 RESID 87 (L): CB 41.300 41.300 42.142 -0.842 RESID 87 (L): H 7.600 7.600 7.495 0.105 RESID 88 (I): N 115.200 115.200 120.009 -4.809 RESID 88 (I): HA 3.580 3.580 3.450 0.130 RESID 88 (I): C 177.300 177.300 177.470 -0.170 RESID 88 (I): CA 63.000 63.000 64.907 -1.907 RESID 88 (I): CB 35.600 35.600 36.894 -1.294 RESID 88 (I): H 7.960 7.960 7.235 0.725 RESID 89 (G): N 108.100 108.100 107.129 0.971 RESID 89 (G): C 175.700 175.700 175.567 0.133 RESID 89 (G): CA 45.400 45.400 47.194 -1.794 RESID 89 (G): H 7.620 7.620 8.187 -0.567 RESID 90 (E): N 120.000 120.000 122.006 -2.006 RESID 90 (E): HA 3.960 3.960 4.154 -0.194 RESID 90 (E): C 179.100 179.100 178.929 0.171 RESID 90 (E): CA 58.200 58.200 57.773 0.427 RESID 90 (E): CB 28.800 28.800 29.131 -0.332 RESID 90 (E): H 7.410 7.410 7.465 -0.055 RESID 91 (A): N 122.400 122.400 123.280 -0.880 RESID 91 (A): HA 4.020 4.020 4.005 0.015 RESID 91 (A): C 178.700 178.700 178.775 -0.075 RESID 91 (A): CA 54.000 54.000 54.820 -0.820 RESID 91 (A): CB 18.000 18.000 18.348 -0.348 RESID 91 (A): H 7.610 7.610 8.069 -0.459 RESID 92 (A): N 118.000 118.000 116.788 1.212 RESID 92 (A): HA 3.670 3.670 4.377 -0.707 RESID 92 (A): C 177.900 177.900 177.691 0.209 RESID 92 (A): CA 53.900 53.900 53.270 0.630 RESID 92 (A): CB 17.900 17.900 18.320 -0.420 RESID 92 (A): H 7.740 7.740 7.997 -0.257 RESID 93 (K): N 114.600 114.600 117.198 -2.598 RESID 93 (K): HA 3.770 3.770 4.280 -0.510 RESID 93 (K): C 177.000 177.000 177.707 -0.707 RESID 93 (K): CA 57.500 57.500 56.914 0.586 RESID 93 (K): CB 31.800 31.800 32.267 -0.467 RESID 93 (K): H 7.200 7.200 7.581 -0.381 RESID 94 (S): N 113.000 113.000 113.968 -0.968 RESID 94 (S): HA 4.450 4.450 4.314 0.136 RESID 94 (S): C 174.500 174.500 174.887 -0.387 RESID 94 (S): CA 58.800 58.800 60.006 -1.206 RESID 94 (S): CB 63.900 63.900 64.061 -0.161 RESID 94 (S): H 7.530 7.530 7.664 -0.134 RESID 95 (V): N 122.100 122.100 120.566 1.534 RESID 95 (V): HA 3.940 3.940 4.248 -0.308 RESID 95 (V): C 175.400 175.400 173.423 1.977 RESID 95 (V): CA 63.200 63.200 60.972 2.228 RESID 95 (V): CB 31.500 31.500 33.114 -1.614 RESID 95 (V): H 7.440 7.440 7.559 -0.119 RESID 96 (K): N 126.300 126.300 126.713 -0.413 RESID 96 (K): HA 4.400 4.400 4.583 -0.183 RESID 96 (K): C 176.000 176.000 175.550 0.450 RESID 96 (K): CA 55.500 55.500 55.375 0.125 RESID 96 (K): CB 32.500 32.500 34.837 -2.337 RESID 96 (K): H 8.470 8.470 8.142 0.328 RESID 97 (L): N 123.400 123.400 120.389 3.011 RESID 97 (L): HA 4.410 4.410 4.425 -0.015 RESID 97 (L): C 176.700 176.700 177.112 -0.412 RESID 97 (L): CA 54.400 54.400 55.108 -0.708 RESID 97 (L): CB 42.300 42.300 42.488 -0.188 RESID 97 (L): H 8.140 8.140 8.507 -0.367 RESID 98 (E): N 121.400 121.400 121.079 0.321 RESID 98 (E): HA 4.340 4.340 4.262 0.078 RESID 98 (E): C 175.900 175.900 176.901 -1.001 RESID 98 (E): CA 56.200 56.200 57.190 -0.990 RESID 98 (E): CB 30.100 30.100 30.077 0.023 RESID 98 (E): H 8.320 8.320 8.815 -0.495 RESID 99 (R): N 122.800 122.800 120.431 2.369 RESID 99 (R): HA 4.810 4.810 4.520 0.290 RESID 99 (R): C 173.900 173.900 173.891 0.009 RESID 99 (R): CA 53.600 53.600 54.693 -1.093 RESID 99 (R): CB 29.900 29.900 30.085 -0.185 RESID 99 (R): H 8.280 8.280 7.757 0.523 RESID 100 (P): HA 4.520 4.520 4.444 0.076 RESID 100 (P): C 176.700 176.700 175.989 0.711 RESID 100 (P): CA 62.800 62.800 62.772 0.028 RESID 100 (P): CB 31.700 31.700 31.989 -0.289 RESID 101 (V): N 120.500 120.500 122.341 -1.841 RESID 101 (V): HA 4.130 4.130 4.266 -0.136 RESID 101 (V): C 176.000 176.000 176.213 -0.213 RESID 101 (V): CA 62.100 62.100 62.489 -0.389 RESID 101 (V): CB 32.200 32.200 33.472 -1.272 RESID 101 (V): H 8.230 8.230 8.350 -0.120 RESID 102 (R): N 124.600 124.600 125.591 -0.991 RESID 102 (R): HA 4.420 4.420 4.557 -0.137 RESID 102 (R): C 176.400 176.400 176.893 -0.493 RESID 102 (R): CA 55.900 55.900 55.734 0.166 RESID 102 (R): CB 30.700 30.700 30.492 0.207 RESID 102 (R): H 8.390 8.390 8.768 -0.378 RESID 103 (G): N 110.400 110.400 108.275 2.125 RESID 103 (G): C 172.900 172.900 174.066 -1.166 RESID 103 (G): CA 45.000 45.000 45.087 -0.087 RESID 103 (G): H 8.400 8.400 7.920 0.480 N HA C CA CB H RESID 6 (S): 2.962 0.088 -0.354 0.331 -0.593 0.301 RESID 7 (A): -1.372 -0.081 -0.270 0.406 -0.747 -0.252 RESID 8 (N): 1.457 0.533 -0.287 -2.847 1.837 -0.011 RESID 9 (A): 1.744 -0.280 -0.696 0.649 -0.808 0.011 RESID 10 (E): 0.034 0.214 0.146 -0.961 0.038 0.799 RESID 11 (D): 2.232 -0.108 0.658 1.471 -0.482 0.215 RESID 12 (A): 1.625 0.115 0.708 -0.554 -0.135 0.948 RESID 13 (Q): -1.420 0.013 -0.281 0.191 -0.224 0.132 RESID 14 (E): 1.079 0.038 -0.813 -1.370 -0.109 0.093 RESID 15 (F): 2.105 0.028 -0.012 0.894 -0.195 0.478 RESID 16 (S): 1.695 0.475 -0.740 -1.782 1.207 0.927 RESID 17 (D): -0.675 0.090 1.320 0.270 -0.986 0.329 RESID 18 (V): 0.361 -0.238 -0.511 1.179 0.216 0.311 RESID 19 (E): 1.336 -0.366 -0.346 0.527 -1.022 0.516 RESID 20 (R): 0.233 -0.228 0.291 0.692 -0.234 0.481 RESID 21 (A): -0.686 0.276 -0.051 0.047 -0.415 0.287 RESID 22 (I): 0.140 -0.059 -0.829 0.338 -0.408 0.459 RESID 23 (E): 0.949 -0.093 -1.196 0.615 -0.038 0.609 RESID 24 (T): 0.816 -0.104 0.347 0.222 -0.312 0.355 RESID 25 (L): 1.924 -0.032 -0.836 1.089 -0.032 0.338 RESID 26 (I): -0.516 0.004 0.168 -0.850 -0.605 0.820 RESID 27 (K): 1.638 0.337 0.759 2.036 0.736 0.442 RESID 28 (N): -0.433 -0.225 -1.241 1.860 1.476 0.373 RESID 29 (F): -3.547 0.142 -1.306 -0.499 -0.447 -0.139 RESID 30 (H): -4.982 0.080 -0.427 -0.807 -0.100 -0.554 RESID 31 (Q): -0.049 0.099 -1.226 -0.773 -0.587 -0.007 RESID 32 (Y): 0.951 -0.368 -1.804 1.691 -1.708 -0.220 RESID 33 (S): -3.580 0.349 0.904 -1.839 2.270 -0.970 RESID 34 (V): 4.124 0.260 0.545 -1.279 0.470 0.703 RESID 35 (E): 2.871 0.082 -0.672 -0.227 -0.085 0.466 RESID 36 (G): 2.718 ----- 0.046 0.217 ----- 0.068 RESID 37 (G): 1.177 ----- -0.656 0.358 ----- 0.748 RESID 38 (K): 3.452 0.627 -1.039 -1.272 2.532 -0.568 RESID 39 (E): 1.972 0.208 -0.805 -0.337 -0.583 0.652 RESID 40 (T): -1.807 -0.007 0.038 -1.278 -0.207 -0.268 RESID 41 (L): -0.908 0.493 0.872 -0.025 1.357 0.002 RESID 42 (T): 2.689 0.172 0.834 0.859 -2.327 0.910 RESID 43 (P): ----- -0.113 0.166 -0.096 -0.014 ----- RESID 44 (S): -0.437 -0.043 0.312 -0.865 -0.596 -0.734 RESID 45 (E): 3.285 -0.066 0.694 1.175 -0.079 -0.009 RESID 46 (L): -4.747 -0.012 -0.722 -0.722 -0.817 -0.041 RESID 47 (R): 2.796 -0.282 0.383 1.175 -0.208 -0.173 RESID 48 (D): 1.127 -0.113 -1.170 0.350 -1.965 0.695 RESID 49 (L): 3.462 -0.761 0.590 1.385 0.182 -0.142 RESID 50 (V): -1.697 -0.137 0.495 -0.695 0.423 0.297 RESID 51 (T): 1.284 -0.172 -0.150 0.721 0.094 0.912 RESID 52 (Q): -2.598 -0.044 0.803 -0.090 -0.888 0.109 RESID 53 (Q): -2.515 0.258 0.776 -0.852 -2.749 0.451 RESID 54 (L): -0.781 0.329 2.189 1.258 -0.039 0.389 RESID 55 (P): ----- -0.140 0.495 0.788 -0.998 ----- RESID 56 (H): -1.474 0.105 -0.807 0.156 -1.008 1.959 RESID 57 (L): -2.735 0.134 0.154 -0.829 0.445 -0.223 RESID 58 (M): 6.154 -0.436 -1.403 0.386 -1.703 0.264 RESID 59 (P): ----- -0.317 -0.900 0.628 -1.121 ----- RESID 60 (S): -2.798 0.319 -1.373 -1.830 0.256 -0.430 RESID 61 (N): 0.975 0.290 -0.739 -2.345 -0.261 -0.147 RESID 62 (C): 1.151 0.207 0.265 -0.771 -0.057 0.691 RESID 63 (G): 2.196 ----- 0.043 1.177 ----- 0.621 RESID 64 (L): 1.574 -0.104 -0.239 1.466 1.007 -0.506 RESID 65 (E): -3.825 -0.012 1.046 1.384 0.486 0.307 RESID 66 (E): 0.455 0.100 -0.581 0.024 0.006 -0.076 RESID 67 (K): 1.212 -0.044 0.453 1.525 -0.004 -0.095 RESID 68 (I): -1.972 -0.032 0.340 -0.270 -0.359 0.787 RESID 69 (A): 1.790 0.175 1.026 -0.385 -0.036 -0.034 RESID 70 (N): 0.849 0.300 0.232 -1.102 -0.999 0.167 RESID 71 (L): 3.991 -0.257 -0.170 0.372 1.677 0.381 RESID 72 (G): -1.211 ----- -0.698 -0.834 ----- 0.004 RESID 73 (S): 0.940 0.271 0.204 -0.608 0.220 0.287 RESID 74 (C): -2.193 0.236 0.476 -0.125 -1.531 0.506 RESID 75 (N): -2.702 0.024 -0.778 -0.165 -1.130 -0.304 RESID 76 (D): -0.589 -0.162 -0.980 -0.284 -1.341 -0.160 RESID 77 (S): -2.399 -0.176 -0.964 -0.092 -0.388 -0.095 RESID 78 (K): 3.043 0.552 -1.419 -1.288 1.659 0.236 RESID 79 (L): 0.716 0.249 -0.588 -0.035 1.769 0.248 RESID 80 (E): -0.095 0.391 -1.044 -1.199 1.106 0.933 RESID 81 (F): 0.648 0.346 -0.151 0.739 -0.264 0.474 RESID 82 (R): -2.109 0.221 -0.613 0.263 -0.275 0.428 RESID 83 (S): 0.392 0.242 -0.578 0.042 -0.321 -0.298 RESID 84 (F): -0.718 -0.048 -1.799 -1.165 -0.348 -0.110 RESID 85 (W): 0.699 -0.231 ----- -1.078 -0.112 0.211 RESID 86 (E): 1.325 0.225 0.173 0.262 0.200 -0.067 RESID 87 (L): 1.702 -0.026 1.179 0.992 -0.842 0.105 RESID 88 (I): -4.809 0.130 -0.170 -1.907 -1.294 0.725 RESID 89 (G): 0.971 ----- 0.133 -1.794 ----- -0.567 RESID 90 (E): -2.006 -0.194 0.171 0.427 -0.332 -0.055 RESID 91 (A): -0.880 0.015 -0.075 -0.820 -0.348 -0.459 RESID 92 (A): 1.212 -0.707 0.209 0.630 -0.420 -0.257 RESID 93 (K): -2.598 -0.510 -0.707 0.586 -0.467 -0.381 RESID 94 (S): -0.968 0.136 -0.387 -1.206 -0.161 -0.134 RESID 95 (V): 1.534 -0.308 1.977 2.228 -1.614 -0.119 RESID 96 (K): -0.413 -0.183 0.450 0.125 -2.337 0.328 RESID 97 (L): 3.011 -0.015 -0.412 -0.708 -0.188 -0.367 RESID 98 (E): 0.321 0.078 -1.001 -0.990 0.023 -0.495 RESID 99 (R): 2.369 0.290 0.009 -1.093 -0.185 0.523 RESID 100 (P): ----- 0.076 0.711 0.028 -0.289 ----- RESID 101 (V): -1.841 -0.136 -0.213 -0.389 -1.272 -0.120 RESID 102 (R): -0.991 -0.137 -0.493 0.166 0.207 -0.378 RESID 103 (G): 2.125 ----- -1.166 -0.087 ----- 0.480 DATA CS_STAT_INFO N RMS: 2.186 ppm Count: 95 Average Difference: -0.286 +/- 2.179 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 95 Average Difference: -0.002 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 98 Average Difference: 0.185 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 99 Average Difference: 0.080 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 93 Average Difference: 0.217 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 95 Average Difference: -0.174 +/- 0.460 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 121.058 3.042 RESID 5 (R): HA 4.050 4.050 4.137 -0.087 RESID 5 (R): C 173.800 173.800 175.223 -1.423 RESID 5 (R): CA 56.000 56.000 56.593 -0.593 RESID 5 (R): CB 30.700 30.700 28.884 1.816 RESID 5 (R): H 8.570 8.570 8.617 -0.047 RESID 6 (S): N 117.500 117.500 115.094 2.406 RESID 6 (S): HA 4.510 4.510 4.525 -0.015 RESID 6 (S): C 174.100 174.100 174.669 -0.569 RESID 6 (S): CA 58.000 58.000 58.333 -0.333 RESID 6 (S): CB 63.700 63.700 63.921 -0.221 RESID 6 (S): H 8.370 8.370 8.079 0.291 RESID 7 (A): N 125.900 125.900 127.683 -1.783 RESID 7 (A): HA 4.400 4.400 4.570 -0.170 RESID 7 (A): C 177.200 177.200 175.576 1.624 RESID 7 (A): CA 52.600 52.600 51.597 1.003 RESID 7 (A): CB 19.000 19.000 21.846 -2.846 RESID 7 (A): H 8.410 8.410 8.385 0.025 RESID 8 (N): N 117.400 117.400 119.753 -2.353 RESID 8 (N): HA 4.770 4.770 4.794 -0.024 RESID 8 (N): C 174.900 174.900 175.842 -0.942 RESID 8 (N): CA 52.900 52.900 53.823 -0.923 RESID 8 (N): CB 38.800 38.800 40.570 -1.770 RESID 8 (N): H 8.360 8.360 9.027 -0.667 RESID 9 (A): N 124.400 124.400 128.883 -4.483 RESID 9 (A): HA 4.350 4.350 3.670 0.680 RESID 9 (A): C 177.800 177.800 177.957 -0.157 RESID 9 (A): CA 52.700 52.700 54.069 -1.369 RESID 9 (A): CB 18.900 18.900 17.688 1.212 RESID 9 (A): H 8.270 8.270 8.949 -0.679 RESID 10 (E): N 119.300 119.300 116.459 2.841 RESID 10 (E): HA 4.310 4.310 3.885 0.425 RESID 10 (E): C 176.400 176.400 176.490 -0.090 RESID 10 (E): CA 56.900 56.900 59.060 -2.160 RESID 10 (E): CB 29.600 29.600 27.806 1.794 RESID 10 (E): H 8.470 8.470 8.610 -0.140 RESID 11 (D): N 120.600 120.600 118.701 1.899 RESID 11 (D): HA 4.610 4.610 4.635 -0.025 RESID 11 (D): C 176.100 176.100 175.899 0.201 RESID 11 (D): CA 54.300 54.300 54.241 0.059 RESID 11 (D): CB 40.800 40.800 41.493 -0.693 RESID 11 (D): H 8.200 8.200 8.092 0.108 RESID 12 (A): N 123.800 123.800 122.346 1.454 RESID 12 (A): HA 4.090 4.090 3.548 0.542 RESID 12 (A): C 177.800 177.800 175.773 2.027 RESID 12 (A): CA 52.500 52.500 52.805 -0.305 RESID 12 (A): CB 18.800 18.800 17.230 1.570 RESID 12 (A): H 8.070 8.070 7.777 0.293 RESID 13 (Q): N 118.500 118.500 118.817 -0.317 RESID 13 (Q): HA 4.270 4.270 4.431 -0.161 RESID 13 (Q): C 175.700 175.700 175.746 -0.046 RESID 13 (Q): CA 55.900 55.900 55.734 0.166 RESID 13 (Q): CB 29.100 29.100 29.578 -0.478 RESID 13 (Q): H 8.230 8.230 8.558 -0.328 RESID 14 (E): N 120.600 120.600 118.990 1.610 RESID 14 (E): HA 4.300 4.300 4.390 -0.090 RESID 14 (E): C 175.800 175.800 175.870 -0.070 RESID 14 (E): CA 55.800 55.800 56.458 -0.658 RESID 14 (E): CB 29.900 29.900 30.219 -0.319 RESID 14 (E): H 8.100 8.100 8.033 0.067 RESID 15 (F): N 121.100 121.100 119.854 1.246 RESID 15 (F): HA 4.880 4.880 4.655 0.225 RESID 15 (F): C 176.900 176.900 176.550 0.350 RESID 15 (F): CA 55.300 55.300 56.086 -0.786 RESID 15 (F): CB 39.300 39.300 39.353 -0.053 RESID 15 (F): H 8.030 8.030 7.546 0.484 RESID 16 (S): N 119.400 119.400 116.963 2.437 RESID 16 (S): HA 4.850 4.850 4.531 0.319 RESID 16 (S): C 174.800 174.800 175.173 -0.373 RESID 16 (S): CA 57.000 57.000 58.275 -1.275 RESID 16 (S): CB 65.600 65.600 64.617 0.983 RESID 16 (S): H 9.530 9.530 8.582 0.948 RESID 17 (D): N 121.300 121.300 122.244 -0.944 RESID 17 (D): HA 4.550 4.550 4.428 0.122 RESID 17 (D): C 179.700 179.700 178.704 0.996 RESID 17 (D): CA 58.000 58.000 58.023 -0.023 RESID 17 (D): CB 39.500 39.500 40.728 -1.228 RESID 17 (D): H 9.270 9.270 8.803 0.467 RESID 18 (V): N 120.600 120.600 118.730 1.870 RESID 18 (V): HA 3.680 3.680 3.882 -0.202 RESID 18 (V): C 176.900 176.900 176.872 0.028 RESID 18 (V): CA 66.500 66.500 64.750 1.750 RESID 18 (V): CB 31.900 31.900 31.925 -0.025 RESID 18 (V): H 8.230 8.230 7.939 0.291 RESID 19 (E): N 121.000 121.000 120.155 0.845 RESID 19 (E): HA 3.740 3.740 4.102 -0.362 RESID 19 (E): C 178.600 178.600 178.869 -0.269 RESID 19 (E): CA 60.000 60.000 59.413 0.587 RESID 19 (E): CB 28.700 28.700 29.574 -0.874 RESID 19 (E): H 8.180 8.180 7.818 0.362 RESID 20 (R): N 118.100 118.100 118.071 0.029 RESID 20 (R): HA 4.300 4.300 4.441 -0.141 RESID 20 (R): C 178.700 178.700 178.406 0.294 RESID 20 (R): CA 59.100 59.100 58.900 0.200 RESID 20 (R): CB 29.700 29.700 29.942 -0.242 RESID 20 (R): H 8.920 8.920 8.864 0.056 RESID 21 (A): N 123.800 123.800 123.771 0.029 RESID 21 (A): HA 4.420 4.420 4.166 0.254 RESID 21 (A): C 179.300 179.300 179.583 -0.283 RESID 21 (A): CA 55.200 55.200 54.971 0.229 RESID 21 (A): CB 17.900 17.900 18.155 -0.255 RESID 21 (A): H 8.060 8.060 7.719 0.341 RESID 22 (I): N 118.200 118.200 118.680 -0.480 RESID 22 (I): HA 3.720 3.720 3.746 -0.026 RESID 22 (I): C 177.500 177.500 178.381 -0.881 RESID 22 (I): CA 66.000 66.000 65.701 0.299 RESID 22 (I): CB 37.400 37.400 37.796 -0.396 RESID 22 (I): H 8.010 8.010 7.696 0.314 RESID 23 (E): N 120.100 120.100 119.781 0.319 RESID 23 (E): HA 3.960 3.960 4.102 -0.142 RESID 23 (E): C 178.000 178.000 179.157 -1.157 RESID 23 (E): CA 60.300 60.300 60.107 0.193 RESID 23 (E): CB 29.500 29.500 29.479 0.021 RESID 23 (E): H 8.450 8.450 7.904 0.546 RESID 24 (T): N 117.300 117.300 115.977 1.323 RESID 24 (T): HA 4.010 4.010 4.170 -0.160 RESID 24 (T): C 177.000 177.000 176.496 0.504 RESID 24 (T): CA 67.100 67.100 67.101 -0.001 RESID 24 (T): CB 68.200 68.200 68.824 -0.624 RESID 24 (T): H 8.720 8.720 8.407 0.313 RESID 25 (L): N 123.400 123.400 118.203 5.197 RESID 25 (L): HA 4.280 4.280 4.577 -0.297 RESID 25 (L): C 178.200 178.200 178.993 -0.793 RESID 25 (L): CA 59.300 59.300 57.733 1.567 RESID 25 (L): CB 41.700 41.700 41.858 -0.159 RESID 25 (L): H 8.150 8.150 7.753 0.397 RESID 26 (I): N 119.500 119.500 122.428 -2.928 RESID 26 (I): HA 4.000 4.000 3.766 0.234 RESID 26 (I): C 177.900 177.900 178.309 -0.409 RESID 26 (I): CA 64.100 64.100 64.097 0.003 RESID 26 (I): CB 37.300 37.300 36.895 0.405 RESID 26 (I): H 8.510 8.510 8.406 0.104 RESID 27 (K): N 120.500 120.500 118.672 1.828 RESID 27 (K): HA 4.150 4.150 4.330 -0.180 RESID 27 (K): C 179.600 179.600 178.809 0.791 RESID 27 (K): CA 60.100 60.100 58.850 1.250 RESID 27 (K): CB 32.000 32.000 31.534 0.466 RESID 27 (K): H 9.000 9.000 8.821 0.179 RESID 28 (N): N 117.300 117.300 117.734 -0.434 RESID 28 (N): HA 4.560 4.560 4.644 -0.084 RESID 28 (N): C 176.000 176.000 176.974 -0.974 RESID 28 (N): CA 57.700 57.700 55.966 1.734 RESID 28 (N): CB 40.300 40.300 38.660 1.640 RESID 28 (N): H 7.990 7.990 7.729 0.261 RESID 29 (F): N 119.100 119.100 120.834 -1.734 RESID 29 (F): HA 3.910 3.910 3.496 0.414 RESID 29 (F): C 176.200 176.200 176.613 -0.413 RESID 29 (F): CA 61.200 61.200 61.109 0.091 RESID 29 (F): CB 38.600 38.600 38.600 -0.000 RESID 29 (F): H 7.990 7.990 7.920 0.070 RESID 30 (H): N 114.700 114.700 115.349 -0.649 RESID 30 (H): HA 4.320 4.320 4.361 -0.041 RESID 30 (H): C 177.400 177.400 176.890 0.510 RESID 30 (H): CA 58.500 58.500 58.686 -0.186 RESID 30 (H): CB 29.600 29.600 29.547 0.054 RESID 30 (H): H 8.180 8.180 7.568 0.612 RESID 31 (Q): N 118.500 118.500 116.391 2.109 RESID 31 (Q): HA 4.080 4.080 4.208 -0.128 RESID 31 (Q): C 176.600 176.600 176.355 0.245 RESID 31 (Q): CA 57.800 57.800 57.068 0.732 RESID 31 (Q): CB 28.400 28.400 28.996 -0.596 RESID 31 (Q): H 8.280 8.280 8.442 -0.162 RESID 32 (Y): N 115.700 115.700 118.626 -2.926 RESID 32 (Y): HA 4.210 4.210 4.469 -0.259 RESID 32 (Y): C 174.800 174.800 176.738 -1.938 RESID 32 (Y): CA 59.700 59.700 59.160 0.540 RESID 32 (Y): CB 38.700 38.700 40.452 -1.752 RESID 32 (Y): H 7.410 7.410 7.838 -0.428 RESID 33 (S): N 114.000 114.000 117.509 -3.509 RESID 33 (S): HA 4.530 4.530 4.421 0.109 RESID 33 (S): C 175.000 175.000 175.158 -0.158 RESID 33 (S): CA 57.200 57.200 58.634 -1.434 RESID 33 (S): CB 63.200 63.200 61.381 1.819 RESID 33 (S): H 7.260 7.260 8.045 -0.785 RESID 34 (V): N 126.600 126.600 116.585 10.015 RESID 34 (V): HA 4.010 4.010 4.199 -0.189 RESID 34 (V): C 177.800 177.800 176.179 1.621 RESID 34 (V): CA 64.400 64.400 62.562 1.838 RESID 34 (V): CB 32.100 32.100 31.590 0.510 RESID 34 (V): H 8.490 8.490 8.153 0.337 RESID 35 (E): N 122.100 122.100 121.993 0.107 RESID 35 (E): HA 4.250 4.250 4.385 -0.135 RESID 35 (E): C 177.800 177.800 177.076 0.724 RESID 35 (E): CA 57.500 57.500 57.670 -0.171 RESID 35 (E): CB 29.800 29.800 31.112 -1.312 RESID 35 (E): H 8.980 8.980 9.032 -0.052 RESID 36 (G): N 108.500 108.500 107.128 1.372 RESID 36 (G): C 175.000 175.000 173.987 1.013 RESID 36 (G): CA 45.300 45.300 44.099 1.200 RESID 36 (G): H 8.490 8.490 8.008 0.482 RESID 37 (G): N 108.700 108.700 106.199 2.501 RESID 37 (G): C 174.100 174.100 175.839 -1.739 RESID 37 (G): CA 45.800 45.800 44.213 1.587 RESID 37 (G): H 8.140 8.140 7.890 0.250 RESID 38 (K): N 118.000 118.000 121.422 -3.422 RESID 38 (K): HA 4.470 4.470 4.090 0.380 RESID 38 (K): C 176.000 176.000 177.523 -1.523 RESID 38 (K): CA 56.100 56.100 58.734 -2.634 RESID 38 (K): CB 32.700 32.700 32.739 -0.039 RESID 38 (K): H 8.050 8.050 8.735 -0.685 RESID 39 (E): N 118.100 118.100 114.301 3.799 RESID 39 (E): HA 4.560 4.560 4.575 -0.015 RESID 39 (E): C 175.600 175.600 175.603 -0.003 RESID 39 (E): CA 56.800 56.800 56.059 0.741 RESID 39 (E): CB 30.200 30.200 28.750 1.450 RESID 39 (E): H 8.630 8.630 8.340 0.290 RESID 40 (T): N 108.100 108.100 111.460 -3.360 RESID 40 (T): HA 5.160 5.160 4.923 0.237 RESID 40 (T): C 173.400 173.400 173.300 0.100 RESID 40 (T): CA 59.300 59.300 60.177 -0.877 RESID 40 (T): CB 72.100 72.100 71.615 0.485 RESID 40 (T): H 7.490 7.490 7.760 -0.270 RESID 41 (L): N 120.700 120.700 120.429 0.271 RESID 41 (L): HA 5.040 5.040 4.651 0.389 RESID 41 (L): C 177.000 177.000 176.754 0.246 RESID 41 (L): CA 53.300 53.300 53.264 0.036 RESID 41 (L): CB 45.300 45.300 45.355 -0.055 RESID 41 (L): H 8.660 8.660 8.441 0.218 RESID 42 (T): N 113.500 113.500 110.841 2.659 RESID 42 (T): HA 5.000 5.000 4.857 0.143 RESID 42 (T): C 174.100 174.100 174.110 -0.010 RESID 42 (T): CA 59.800 59.800 58.983 0.817 RESID 42 (T): CB 68.100 68.100 69.123 -1.023 RESID 42 (T): H 9.130 9.130 8.856 0.274 RESID 43 (P): HA 4.150 4.150 4.318 -0.168 RESID 43 (P): C 178.600 178.600 178.851 -0.251 RESID 43 (P): CA 66.200 66.200 65.524 0.676 RESID 43 (P): CB 31.700 31.700 31.568 0.132 RESID 44 (S): N 111.600 111.600 114.380 -2.780 RESID 44 (S): HA 4.170 4.170 4.148 0.022 RESID 44 (S): C 176.200 176.200 176.550 -0.350 RESID 44 (S): CA 61.500 61.500 61.763 -0.263 RESID 44 (S): CB 62.200 62.200 62.792 -0.592 RESID 44 (S): H 8.090 8.090 8.589 -0.499 RESID 45 (E): N 123.900 123.900 120.931 2.969 RESID 45 (E): HA 4.260 4.260 4.253 0.007 RESID 45 (E): C 179.000 179.000 178.273 0.727 RESID 45 (E): CA 59.100 59.100 58.206 0.894 RESID 45 (E): CB 29.700 29.700 29.448 0.253 RESID 45 (E): H 7.700 7.700 7.846 -0.146 RESID 46 (L): N 118.900 118.900 123.046 -4.146 RESID 46 (L): HA 4.080 4.080 3.943 0.137 RESID 46 (L): C 177.600 177.600 178.603 -1.003 RESID 46 (L): CA 57.300 57.300 58.292 -0.992 RESID 46 (L): CB 40.900 40.900 41.896 -0.996 RESID 46 (L): H 8.400 8.400 8.432 -0.032 RESID 47 (R): N 119.300 119.300 118.643 0.657 RESID 47 (R): HA 3.770 3.770 3.885 -0.115 RESID 47 (R): C 178.900 178.900 178.136 0.764 RESID 47 (R): CA 60.000 60.000 59.952 0.049 RESID 47 (R): CB 29.000 29.000 30.081 -1.081 RESID 47 (R): H 8.260 8.260 8.191 0.069 RESID 48 (D): N 122.300 122.300 119.394 2.906 RESID 48 (D): HA 4.430 4.430 4.490 -0.060 RESID 48 (D): C 176.700 176.700 178.533 -1.833 RESID 48 (D): CA 57.500 57.500 57.157 0.343 RESID 48 (D): CB 39.400 39.400 41.108 -1.708 RESID 48 (D): H 8.160 8.160 7.835 0.325 RESID 49 (L): N 122.600 122.600 117.192 5.408 RESID 49 (L): HA 3.170 3.170 4.193 -1.023 RESID 49 (L): C 179.100 179.100 178.011 1.089 RESID 49 (L): CA 59.000 59.000 57.187 1.813 RESID 49 (L): CB 41.300 41.300 41.581 -0.281 RESID 49 (L): H 7.980 7.980 7.979 0.001 RESID 50 (V): N 118.200 118.200 121.258 -3.058 RESID 50 (V): HA 3.550 3.550 3.566 -0.016 RESID 50 (V): C 178.800 178.800 178.096 0.704 RESID 50 (V): CA 66.400 66.400 67.122 -0.722 RESID 50 (V): CB 31.500 31.500 31.633 -0.133 RESID 50 (V): H 8.390 8.390 7.945 0.445 RESID 51 (T): N 115.000 115.000 112.990 2.010 RESID 51 (T): HA 3.990 3.990 4.025 -0.035 RESID 51 (T): C 176.000 176.000 175.633 0.367 RESID 51 (T): CA 65.800 65.800 64.987 0.813 RESID 51 (T): CB 68.900 68.900 68.667 0.233 RESID 51 (T): H 8.480 8.480 7.743 0.737 RESID 52 (Q): N 116.400 116.400 118.186 -1.786 RESID 52 (Q): HA 4.250 4.250 4.364 -0.114 RESID 52 (Q): C 178.300 178.300 177.417 0.883 RESID 52 (Q): CA 57.800 57.800 57.867 -0.067 RESID 52 (Q): CB 28.500 28.500 29.474 -0.974 RESID 52 (Q): H 8.180 8.180 7.793 0.387 RESID 53 (Q): N 112.100 112.100 115.908 -3.808 RESID 53 (Q): HA 4.850 4.850 4.499 0.351 RESID 53 (Q): C 176.900 176.900 176.628 0.272 RESID 53 (Q): CA 55.000 55.000 56.374 -1.375 RESID 53 (Q): CB 28.400 28.400 30.306 -1.906 RESID 53 (Q): H 8.490 8.490 8.186 0.304 RESID 54 (L): N 119.800 119.800 120.839 -1.039 RESID 54 (L): HA 5.250 5.250 4.899 0.351 RESID 54 (L): C 176.900 176.900 175.184 1.716 RESID 54 (L): CA 53.900 53.900 52.400 1.500 RESID 54 (L): CB 42.100 42.100 41.785 0.314 RESID 54 (L): H 7.920 7.920 7.370 0.550 RESID 55 (P): HA 4.470 4.470 4.306 0.164 RESID 55 (P): C 178.300 178.300 177.644 0.656 RESID 55 (P): CA 65.300 65.300 65.006 0.294 RESID 55 (P): CB 30.700 30.700 31.649 -0.949 RESID 56 (H): N 116.500 116.500 116.918 -0.418 RESID 56 (H): HA 4.590 4.590 4.514 0.076 RESID 56 (H): C 176.300 176.300 176.356 -0.056 RESID 56 (H): CA 57.800 57.800 57.585 0.215 RESID 56 (H): CB 28.300 28.300 29.402 -1.102 RESID 56 (H): H 9.770 9.770 8.082 1.688 RESID 57 (L): N 116.600 116.600 119.314 -2.714 RESID 57 (L): HA 4.330 4.330 4.394 -0.064 RESID 57 (L): C 176.400 176.400 176.124 0.276 RESID 57 (L): CA 55.400 55.400 56.185 -0.785 RESID 57 (L): CB 42.500 42.500 42.865 -0.365 RESID 57 (L): H 7.830 7.830 7.943 -0.113 RESID 58 (M): N 118.000 118.000 116.796 1.204 RESID 58 (M): HA 4.540 4.540 4.844 -0.304 RESID 58 (M): C 171.600 171.600 173.038 -1.438 RESID 58 (M): CA 53.500 53.500 53.409 0.091 RESID 58 (M): CB 32.700 32.700 33.036 -0.336 RESID 58 (M): H 7.970 7.970 7.898 0.072 RESID 59 (P): HA 4.450 4.450 4.586 -0.136 RESID 59 (P): C 177.400 177.400 178.320 -0.920 RESID 59 (P): CA 63.100 63.100 62.282 0.818 RESID 59 (P): CB 31.900 31.900 32.908 -1.008 RESID 60 (S): N 114.900 114.900 116.572 -1.672 RESID 60 (S): HA 4.340 4.340 4.033 0.307 RESID 60 (S): C 174.700 174.700 176.842 -2.142 RESID 60 (S): CA 59.100 59.100 61.981 -2.881 RESID 60 (S): CB 63.200 63.200 62.974 0.226 RESID 60 (S): H 8.360 8.360 8.785 -0.425 RESID 61 (N): N 120.800 120.800 120.270 0.530 RESID 61 (N): HA 4.810 4.810 4.558 0.252 RESID 61 (N): C 175.500 175.500 175.982 -0.482 RESID 61 (N): CA 53.000 53.000 54.934 -1.934 RESID 61 (N): CB 37.900 37.900 38.442 -0.542 RESID 61 (N): H 7.990 7.990 8.602 -0.612 RESID 62 (C): N 117.800 117.800 116.512 1.288 RESID 62 (C): HA 4.590 4.590 4.417 0.173 RESID 62 (C): C 175.300 175.300 174.990 0.310 RESID 62 (C): CA 59.200 59.200 59.945 -0.745 RESID 62 (C): CB 27.400 27.400 28.442 -1.042 RESID 62 (C): H 8.260 8.260 7.677 0.583 RESID 63 (G): N 111.300 111.300 109.499 1.801 RESID 63 (G): C 175.600 175.600 175.141 0.459 RESID 63 (G): CA 46.300 46.300 44.942 1.358 RESID 63 (G): H 8.520 8.520 7.792 0.728 RESID 64 (L): N 122.400 122.400 121.848 0.552 RESID 64 (L): HA 4.050 4.050 4.234 -0.184 RESID 64 (L): C 177.900 177.900 177.976 -0.076 RESID 64 (L): CA 57.600 57.600 56.357 1.243 RESID 64 (L): CB 42.000 42.000 41.414 0.586 RESID 64 (L): H 7.910 7.910 8.313 -0.403 RESID 65 (E): N 117.900 117.900 117.638 0.262 RESID 65 (E): HA 3.910 3.910 3.950 -0.040 RESID 65 (E): C 179.100 179.100 177.532 1.568 RESID 65 (E): CA 60.000 60.000 58.316 1.684 RESID 65 (E): CB 28.400 28.400 28.187 0.213 RESID 65 (E): H 8.660 8.660 8.418 0.242 RESID 66 (E): N 120.000 120.000 120.733 -0.733 RESID 66 (E): HA 4.120 4.120 4.001 0.119 RESID 66 (E): C 178.200 178.200 178.200 0.000 RESID 66 (E): CA 59.100 59.100 59.172 -0.072 RESID 66 (E): CB 29.100 29.100 29.510 -0.410 RESID 66 (E): H 8.220 8.220 7.830 0.390 RESID 67 (K): N 119.300 119.300 117.088 2.212 RESID 67 (K): HA 4.140 4.140 4.125 0.015 RESID 67 (K): C 179.400 179.400 178.902 0.498 RESID 67 (K): CA 58.900 58.900 57.721 1.179 RESID 67 (K): CB 32.100 32.100 31.902 0.198 RESID 67 (K): H 7.780 7.780 7.601 0.179 RESID 68 (I): N 118.400 118.400 119.581 -1.181 RESID 68 (I): HA 3.720 3.720 3.830 -0.110 RESID 68 (I): C 177.800 177.800 177.052 0.748 RESID 68 (I): CA 64.500 64.500 63.887 0.613 RESID 68 (I): CB 37.300 37.300 37.938 -0.638 RESID 68 (I): H 8.230 8.230 7.290 0.940 RESID 69 (A): N 122.900 122.900 121.200 1.700 RESID 69 (A): HA 4.220 4.220 4.047 0.173 RESID 69 (A): C 179.600 179.600 178.754 0.846 RESID 69 (A): CA 54.400 54.400 54.615 -0.215 RESID 69 (A): CB 17.900 17.900 18.867 -0.967 RESID 69 (A): H 8.070 8.070 7.921 0.149 RESID 70 (N): N 115.400 115.400 115.838 -0.438 RESID 70 (N): HA 4.870 4.870 4.582 0.288 RESID 70 (N): C 176.500 176.500 177.347 -0.847 RESID 70 (N): CA 54.300 54.300 54.898 -0.598 RESID 70 (N): CB 38.700 38.700 38.667 0.033 RESID 70 (N): H 7.880 7.880 8.343 -0.463 RESID 71 (L): N 120.600 120.600 115.425 5.175 RESID 71 (L): HA 4.330 4.330 4.471 -0.141 RESID 71 (L): C 178.300 178.300 177.946 0.354 RESID 71 (L): CA 56.300 56.300 55.067 1.233 RESID 71 (L): CB 42.300 42.300 41.754 0.546 RESID 71 (L): H 7.820 7.820 7.489 0.331 RESID 72 (G): N 106.800 106.800 109.011 -2.211 RESID 72 (G): C 174.400 174.400 175.834 -1.434 RESID 72 (G): CA 45.700 45.700 44.958 0.742 RESID 72 (G): H 8.240 8.240 8.021 0.219 RESID 73 (S): N 115.600 115.600 115.803 -0.203 RESID 73 (S): HA 4.570 4.570 4.215 0.355 RESID 73 (S): C 175.000 175.000 175.627 -0.627 RESID 73 (S): CA 58.900 58.900 59.798 -0.898 RESID 73 (S): CB 63.600 63.600 63.331 0.269 RESID 73 (S): H 8.220 8.220 8.855 -0.635 RESID 74 (C): N 119.300 119.300 120.209 -0.909 RESID 74 (C): HA 4.650 4.650 4.564 0.086 RESID 74 (C): C 174.500 174.500 174.472 0.028 RESID 74 (C): CA 58.700 58.700 57.927 0.773 RESID 74 (C): CB 27.700 27.700 27.161 0.539 RESID 74 (C): H 8.260 8.260 7.841 0.419 RESID 75 (N): N 120.000 120.000 119.990 0.010 RESID 75 (N): HA 4.840 4.840 4.632 0.208 RESID 75 (N): C 174.700 174.700 176.430 -1.730 RESID 75 (N): CA 53.800 53.800 54.321 -0.521 RESID 75 (N): CB 38.900 38.900 40.035 -1.135 RESID 75 (N): H 8.430 8.430 7.615 0.815 RESID 76 (D): N 119.200 119.200 125.194 -5.994 RESID 76 (D): HA 4.670 4.670 4.540 0.130 RESID 76 (D): C 175.500 175.500 176.849 -1.349 RESID 76 (D): CA 54.400 54.400 55.939 -1.539 RESID 76 (D): CB 40.600 40.600 41.218 -0.618 RESID 76 (D): H 8.300 8.300 8.848 -0.548 RESID 77 (S): N 112.800 112.800 113.580 -0.780 RESID 77 (S): HA 4.260 4.260 4.543 -0.283 RESID 77 (S): C 173.300 173.300 173.542 -0.242 RESID 77 (S): CA 59.000 59.000 58.164 0.836 RESID 77 (S): CB 63.100 63.100 63.862 -0.762 RESID 77 (S): H 8.220 8.220 8.216 0.004 RESID 78 (K): N 120.600 120.600 119.003 1.597 RESID 78 (K): HA 4.560 4.560 3.844 0.716 RESID 78 (K): C 175.300 175.300 175.705 -0.405 RESID 78 (K): CA 55.600 55.600 57.960 -2.360 RESID 78 (K): CB 33.300 33.300 31.508 1.792 RESID 78 (K): H 7.930 7.930 7.520 0.410 RESID 79 (L): N 123.700 123.700 120.899 2.801 RESID 79 (L): HA 4.780 4.780 4.403 0.377 RESID 79 (L): C 176.100 176.100 177.197 -1.097 RESID 79 (L): CA 54.200 54.200 54.781 -0.581 RESID 79 (L): CB 42.000 42.000 42.778 -0.778 RESID 79 (L): H 9.020 9.020 8.498 0.522 RESID 80 (E): N 121.200 121.200 119.744 1.456 RESID 80 (E): HA 4.900 4.900 5.217 -0.317 RESID 80 (E): C 177.100 177.100 177.244 -0.144 RESID 80 (E): CA 55.200 55.200 53.990 1.210 RESID 80 (E): CB 31.600 31.600 33.064 -1.464 RESID 80 (E): H 8.630 8.630 8.271 0.359 RESID 81 (F): N 123.500 123.500 122.370 1.130 RESID 81 (F): HA 3.530 3.530 2.966 0.564 RESID 81 (F): C 177.000 177.000 176.838 0.162 RESID 81 (F): CA 62.300 62.300 63.089 -0.789 RESID 81 (F): CB 38.500 38.500 39.393 -0.893 RESID 81 (F): H 9.360 9.360 9.150 0.210 RESID 82 (R): N 116.500 116.500 117.701 -1.201 RESID 82 (R): HA 4.040 4.040 4.129 -0.089 RESID 82 (R): C 178.000 178.000 178.270 -0.270 RESID 82 (R): CA 59.200 59.200 59.491 -0.291 RESID 82 (R): CB 29.200 29.200 30.000 -0.800 RESID 82 (R): H 8.940 8.940 8.864 0.076 RESID 83 (S): N 115.700 115.700 115.683 0.017 RESID 83 (S): HA 4.510 4.510 4.277 0.233 RESID 83 (S): C 175.800 175.800 176.566 -0.766 RESID 83 (S): CA 61.700 61.700 61.388 0.312 RESID 83 (S): CB 62.700 62.700 62.731 -0.031 RESID 83 (S): H 7.610 7.610 7.679 -0.069 RESID 84 (F): N 122.200 122.200 123.319 -1.119 RESID 84 (F): HA 4.220 4.220 4.220 0.000 RESID 84 (F): C 175.000 175.000 177.216 -2.216 RESID 84 (F): CA 60.000 60.000 61.184 -1.184 RESID 84 (F): CB 39.200 39.200 39.163 0.037 RESID 84 (F): H 7.490 7.490 7.906 -0.416 RESID 85 (W): N 120.700 120.700 120.624 0.076 RESID 85 (W): HA 3.760 3.760 4.055 -0.295 RESID 85 (W): CA 59.800 59.800 60.553 -0.753 RESID 85 (W): CB 29.200 29.200 29.422 -0.221 RESID 85 (W): H 8.770 8.770 8.270 0.500 RESID 86 (E): N 119.100 119.100 117.306 1.794 RESID 86 (E): HA 4.080 4.080 3.999 0.081 RESID 86 (E): C 179.100 179.100 178.724 0.376 RESID 86 (E): CA 59.300 59.300 58.936 0.364 RESID 86 (E): CB 29.500 29.500 29.233 0.267 RESID 86 (E): H 8.150 8.150 8.096 0.054 RESID 87 (L): N 120.800 120.800 119.844 0.956 RESID 87 (L): HA 4.050 4.050 4.089 -0.039 RESID 87 (L): C 178.900 178.900 178.113 0.787 RESID 87 (L): CA 57.900 57.900 56.770 1.130 RESID 87 (L): CB 41.300 41.300 42.306 -1.006 RESID 87 (L): H 7.600 7.600 7.513 0.087 RESID 88 (I): N 115.200 115.200 120.242 -5.042 RESID 88 (I): HA 3.580 3.580 3.395 0.185 RESID 88 (I): C 177.300 177.300 177.534 -0.234 RESID 88 (I): CA 63.000 63.000 65.442 -2.442 RESID 88 (I): CB 35.600 35.600 36.967 -1.367 RESID 88 (I): H 7.960 7.960 7.229 0.731 RESID 89 (G): N 108.100 108.100 106.688 1.412 RESID 89 (G): C 175.700 175.700 174.450 1.250 RESID 89 (G): CA 45.400 45.400 46.714 -1.313 RESID 89 (G): H 7.620 7.620 7.579 0.041 RESID 90 (E): N 120.000 120.000 119.774 0.226 RESID 90 (E): HA 3.960 3.960 4.229 -0.269 RESID 90 (E): C 179.100 179.100 178.812 0.288 RESID 90 (E): CA 58.200 58.200 57.349 0.852 RESID 90 (E): CB 28.800 28.800 29.800 -1.000 RESID 90 (E): H 7.410 7.410 7.513 -0.103 RESID 91 (A): N 122.400 122.400 123.438 -1.038 RESID 91 (A): HA 4.020 4.020 3.992 0.028 RESID 91 (A): C 178.700 178.700 178.714 -0.014 RESID 91 (A): CA 54.000 54.000 54.753 -0.753 RESID 91 (A): CB 18.000 18.000 18.373 -0.373 RESID 91 (A): H 7.610 7.610 8.077 -0.467 RESID 92 (A): N 118.000 118.000 117.628 0.372 RESID 92 (A): HA 3.670 3.670 4.378 -0.708 RESID 92 (A): C 177.900 177.900 178.340 -0.440 RESID 92 (A): CA 53.900 53.900 53.234 0.666 RESID 92 (A): CB 17.900 17.900 18.448 -0.548 RESID 92 (A): H 7.740 7.740 7.966 -0.226 RESID 93 (K): N 114.600 114.600 117.424 -2.824 RESID 93 (K): HA 3.770 3.770 4.297 -0.527 RESID 93 (K): C 177.000 177.000 177.422 -0.422 RESID 93 (K): CA 57.500 57.500 57.352 0.148 RESID 93 (K): CB 31.800 31.800 32.957 -1.157 RESID 93 (K): H 7.200 7.200 7.538 -0.338 RESID 94 (S): N 113.000 113.000 113.991 -0.991 RESID 94 (S): HA 4.450 4.450 4.407 0.043 RESID 94 (S): C 174.500 174.500 174.664 -0.164 RESID 94 (S): CA 58.800 58.800 59.694 -0.894 RESID 94 (S): CB 63.900 63.900 64.617 -0.717 RESID 94 (S): H 7.530 7.530 7.820 -0.290 RESID 95 (V): N 122.100 122.100 119.789 2.311 RESID 95 (V): HA 3.940 3.940 4.195 -0.255 RESID 95 (V): C 175.400 175.400 173.278 2.122 RESID 95 (V): CA 63.200 63.200 62.039 1.161 RESID 95 (V): CB 31.500 31.500 34.555 -3.055 RESID 95 (V): H 7.440 7.440 7.447 -0.007 RESID 96 (K): N 126.300 126.300 125.281 1.019 RESID 96 (K): HA 4.400 4.400 4.604 -0.204 RESID 96 (K): C 176.000 176.000 175.041 0.959 RESID 96 (K): CA 55.500 55.500 54.871 0.629 RESID 96 (K): CB 32.500 32.500 34.616 -2.116 RESID 96 (K): H 8.470 8.470 8.300 0.170 RESID 97 (L): N 123.400 123.400 124.303 -0.903 RESID 97 (L): HA 4.410 4.410 4.291 0.119 RESID 97 (L): C 176.700 176.700 176.618 0.082 RESID 97 (L): CA 54.400 54.400 55.410 -1.010 RESID 97 (L): CB 42.300 42.300 42.007 0.293 RESID 97 (L): H 8.140 8.140 8.330 -0.190 RESID 98 (E): N 121.400 121.400 123.905 -2.505 RESID 98 (E): HA 4.340 4.340 4.287 0.053 RESID 98 (E): C 175.900 175.900 175.776 0.124 RESID 98 (E): CA 56.200 56.200 56.898 -0.698 RESID 98 (E): CB 30.100 30.100 30.143 -0.043 RESID 98 (E): H 8.320 8.320 8.505 -0.185 RESID 99 (R): N 122.800 122.800 124.873 -2.073 RESID 99 (R): HA 4.810 4.810 4.649 0.161 RESID 99 (R): C 173.900 173.900 174.723 -0.823 RESID 99 (R): CA 53.600 53.600 53.399 0.201 RESID 99 (R): CB 29.900 29.900 30.486 -0.586 RESID 99 (R): H 8.280 8.280 8.512 -0.232 RESID 100 (P): HA 4.520 4.520 4.400 0.120 RESID 100 (P): C 176.700 176.700 176.149 0.551 RESID 100 (P): CA 62.800 62.800 63.004 -0.204 RESID 100 (P): CB 31.700 31.700 30.498 1.202 RESID 101 (V): N 120.500 120.500 121.032 -0.532 RESID 101 (V): HA 4.130 4.130 3.950 0.180 RESID 101 (V): C 176.000 176.000 176.566 -0.566 RESID 101 (V): CA 62.100 62.100 62.086 0.014 RESID 101 (V): CB 32.200 32.200 33.067 -0.867 RESID 101 (V): H 8.230 8.230 7.647 0.583 RESID 102 (R): N 124.600 124.600 130.422 -5.822 RESID 102 (R): HA 4.420 4.420 4.256 0.164 RESID 102 (R): C 176.400 176.400 176.306 0.094 RESID 102 (R): CA 55.900 55.900 56.120 -0.220 RESID 102 (R): CB 30.700 30.700 28.846 1.854 RESID 102 (R): H 8.390 8.390 8.895 -0.505 RESID 103 (G): N 110.400 110.400 110.507 -0.107 RESID 103 (G): C 172.900 172.900 174.025 -1.125 RESID 103 (G): CA 45.000 45.000 45.193 -0.193 RESID 103 (G): H 8.400 8.400 8.395 0.005 N HA C CA CB H RESID 6 (S): 2.406 -0.015 -0.569 -0.333 -0.221 0.291 RESID 7 (A): -1.783 -0.170 1.624 1.003 -2.846 0.025 RESID 8 (N): -2.353 -0.024 -0.942 -0.923 -1.770 -0.667 RESID 9 (A): -4.483 0.680 -0.157 -1.369 1.212 -0.679 RESID 10 (E): 2.841 0.425 -0.090 -2.160 1.794 -0.140 RESID 11 (D): 1.899 -0.025 0.201 0.059 -0.693 0.108 RESID 12 (A): 1.454 0.542 2.027 -0.305 1.570 0.293 RESID 13 (Q): -0.317 -0.161 -0.046 0.166 -0.478 -0.328 RESID 14 (E): 1.610 -0.090 -0.070 -0.658 -0.319 0.067 RESID 15 (F): 1.246 0.225 0.350 -0.786 -0.053 0.484 RESID 16 (S): 2.437 0.319 -0.373 -1.275 0.983 0.948 RESID 17 (D): -0.944 0.122 0.996 -0.023 -1.228 0.467 RESID 18 (V): 1.870 -0.202 0.028 1.750 -0.025 0.291 RESID 19 (E): 0.845 -0.362 -0.269 0.587 -0.874 0.362 RESID 20 (R): 0.029 -0.141 0.294 0.200 -0.242 0.056 RESID 21 (A): 0.029 0.254 -0.283 0.229 -0.255 0.341 RESID 22 (I): -0.480 -0.026 -0.881 0.299 -0.396 0.314 RESID 23 (E): 0.319 -0.142 -1.157 0.193 0.021 0.546 RESID 24 (T): 1.323 -0.160 0.504 -0.001 -0.624 0.313 RESID 25 (L): 5.197 -0.297 -0.793 1.567 -0.159 0.397 RESID 26 (I): -2.928 0.234 -0.409 0.003 0.405 0.104 RESID 27 (K): 1.828 -0.180 0.791 1.250 0.466 0.179 RESID 28 (N): -0.434 -0.084 -0.974 1.734 1.640 0.261 RESID 29 (F): -1.734 0.414 -0.413 0.091 -0.000 0.070 RESID 30 (H): -0.649 -0.041 0.510 -0.186 0.054 0.612 RESID 31 (Q): 2.109 -0.128 0.245 0.732 -0.596 -0.162 RESID 32 (Y): -2.926 -0.259 -1.938 0.540 -1.752 -0.428 RESID 33 (S): -3.509 0.109 -0.158 -1.434 1.819 -0.785 RESID 34 (V): 10.015 -0.189 1.621 1.838 0.510 0.337 RESID 35 (E): 0.107 -0.135 0.724 -0.171 -1.312 -0.052 RESID 36 (G): 1.372 ----- 1.013 1.200 ----- 0.482 RESID 37 (G): 2.501 ----- -1.739 1.587 ----- 0.250 RESID 38 (K): -3.422 0.380 -1.523 -2.634 -0.039 -0.685 RESID 39 (E): 3.799 -0.015 -0.003 0.741 1.450 0.290 RESID 40 (T): -3.360 0.237 0.100 -0.877 0.485 -0.270 RESID 41 (L): 0.271 0.389 0.246 0.036 -0.055 0.218 RESID 42 (T): 2.659 0.143 -0.010 0.817 -1.023 0.274 RESID 43 (P): ----- -0.168 -0.251 0.676 0.132 ----- RESID 44 (S): -2.780 0.022 -0.350 -0.263 -0.592 -0.499 RESID 45 (E): 2.969 0.007 0.727 0.894 0.253 -0.146 RESID 46 (L): -4.146 0.137 -1.003 -0.992 -0.996 -0.032 RESID 47 (R): 0.657 -0.115 0.764 0.049 -1.081 0.069 RESID 48 (D): 2.906 -0.060 -1.833 0.343 -1.708 0.325 RESID 49 (L): 5.408 -1.023 1.089 1.813 -0.281 0.001 RESID 50 (V): -3.058 -0.016 0.704 -0.722 -0.133 0.445 RESID 51 (T): 2.010 -0.035 0.367 0.813 0.233 0.737 RESID 52 (Q): -1.786 -0.114 0.883 -0.067 -0.974 0.387 RESID 53 (Q): -3.808 0.351 0.272 -1.375 -1.906 0.304 RESID 54 (L): -1.039 0.351 1.716 1.500 0.314 0.550 RESID 55 (P): ----- 0.164 0.656 0.294 -0.949 ----- RESID 56 (H): -0.418 0.076 -0.056 0.215 -1.102 1.688 RESID 57 (L): -2.714 -0.064 0.276 -0.785 -0.365 -0.113 RESID 58 (M): 1.204 -0.304 -1.438 0.091 -0.336 0.072 RESID 59 (P): ----- -0.136 -0.920 0.818 -1.008 ----- RESID 60 (S): -1.672 0.307 -2.142 -2.881 0.226 -0.425 RESID 61 (N): 0.530 0.252 -0.482 -1.934 -0.542 -0.612 RESID 62 (C): 1.288 0.173 0.310 -0.745 -1.042 0.583 RESID 63 (G): 1.801 ----- 0.459 1.358 ----- 0.728 RESID 64 (L): 0.552 -0.184 -0.076 1.243 0.586 -0.403 RESID 65 (E): 0.262 -0.040 1.568 1.684 0.213 0.242 RESID 66 (E): -0.733 0.119 0.000 -0.072 -0.410 0.390 RESID 67 (K): 2.212 0.015 0.498 1.179 0.198 0.179 RESID 68 (I): -1.181 -0.110 0.748 0.613 -0.638 0.940 RESID 69 (A): 1.700 0.173 0.846 -0.215 -0.967 0.149 RESID 70 (N): -0.438 0.288 -0.847 -0.598 0.033 -0.463 RESID 71 (L): 5.175 -0.141 0.354 1.233 0.546 0.331 RESID 72 (G): -2.211 ----- -1.434 0.742 ----- 0.219 RESID 73 (S): -0.203 0.355 -0.627 -0.898 0.269 -0.635 RESID 74 (C): -0.909 0.086 0.028 0.773 0.539 0.419 RESID 75 (N): 0.010 0.208 -1.730 -0.521 -1.135 0.815 RESID 76 (D): -5.994 0.130 -1.349 -1.539 -0.618 -0.548 RESID 77 (S): -0.780 -0.283 -0.242 0.836 -0.762 0.004 RESID 78 (K): 1.597 0.716 -0.405 -2.360 1.792 0.410 RESID 79 (L): 2.801 0.377 -1.097 -0.581 -0.778 0.522 RESID 80 (E): 1.456 -0.317 -0.144 1.210 -1.464 0.359 RESID 81 (F): 1.130 0.564 0.162 -0.789 -0.893 0.210 RESID 82 (R): -1.201 -0.089 -0.270 -0.291 -0.800 0.076 RESID 83 (S): 0.017 0.233 -0.766 0.312 -0.031 -0.069 RESID 84 (F): -1.119 0.000 -2.216 -1.184 0.037 -0.416 RESID 85 (W): 0.076 -0.295 ----- -0.753 -0.221 0.500 RESID 86 (E): 1.794 0.081 0.376 0.364 0.267 0.054 RESID 87 (L): 0.956 -0.039 0.787 1.130 -1.006 0.087 RESID 88 (I): -5.042 0.185 -0.234 -2.442 -1.367 0.731 RESID 89 (G): 1.412 ----- 1.250 -1.313 ----- 0.041 RESID 90 (E): 0.226 -0.269 0.288 0.852 -1.000 -0.103 RESID 91 (A): -1.038 0.028 -0.014 -0.753 -0.373 -0.467 RESID 92 (A): 0.372 -0.708 -0.440 0.666 -0.548 -0.226 RESID 93 (K): -2.824 -0.527 -0.422 0.148 -1.157 -0.338 RESID 94 (S): -0.991 0.043 -0.164 -0.894 -0.717 -0.290 RESID 95 (V): 2.311 -0.255 2.122 1.161 -3.055 -0.007 RESID 96 (K): 1.019 -0.204 0.959 0.629 -2.116 0.170 RESID 97 (L): -0.903 0.119 0.082 -1.010 0.293 -0.190 RESID 98 (E): -2.505 0.053 0.124 -0.698 -0.043 -0.185 RESID 99 (R): -2.073 0.161 -0.823 0.201 -0.586 -0.232 RESID 100 (P): ----- 0.120 0.551 -0.204 1.202 ----- RESID 101 (V): -0.532 0.180 -0.566 0.014 -0.867 0.583 RESID 102 (R): -5.822 0.164 0.094 -0.220 1.854 -0.505 RESID 103 (G): -0.107 ----- -1.125 -0.193 ----- 0.005 DATA CS_STAT_INFO N RMS: 2.527 ppm Count: 95 Average Difference: -0.081 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 95 Average Difference: -0.007 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 98 Average Difference: 0.075 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 99 Average Difference: 0.005 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 93 Average Difference: 0.283 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 95 Average Difference: -0.111 +/- 0.424 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 127.079 -2.979 RESID 5 (R): HA 4.050 4.050 4.469 -0.419 RESID 5 (R): C 173.800 173.800 174.844 -1.044 RESID 5 (R): CA 56.000 56.000 56.092 -0.091 RESID 5 (R): CB 30.700 30.700 31.334 -0.633 RESID 5 (R): H 8.570 8.570 8.644 -0.074 RESID 6 (S): N 117.500 117.500 115.052 2.448 RESID 6 (S): HA 4.510 4.510 4.623 -0.113 RESID 6 (S): C 174.100 174.100 175.189 -1.089 RESID 6 (S): CA 58.000 58.000 57.332 0.668 RESID 6 (S): CB 63.700 63.700 63.688 0.013 RESID 6 (S): H 8.370 8.370 8.599 -0.229 RESID 7 (A): N 125.900 125.900 131.789 -5.889 RESID 7 (A): HA 4.400 4.400 4.425 -0.025 RESID 7 (A): C 177.200 177.200 177.886 -0.686 RESID 7 (A): CA 52.600 52.600 51.920 0.680 RESID 7 (A): CB 19.000 19.000 17.975 1.025 RESID 7 (A): H 8.410 8.410 8.977 -0.567 RESID 8 (N): N 117.400 117.400 119.115 -1.715 RESID 8 (N): HA 4.770 4.770 4.573 0.197 RESID 8 (N): C 174.900 174.900 175.195 -0.295 RESID 8 (N): CA 52.900 52.900 54.830 -1.930 RESID 8 (N): CB 38.800 38.800 38.942 -0.142 RESID 8 (N): H 8.360 8.360 7.958 0.402 RESID 9 (A): N 124.400 124.400 121.794 2.606 RESID 9 (A): HA 4.350 4.350 4.589 -0.239 RESID 9 (A): C 177.800 177.800 176.835 0.965 RESID 9 (A): CA 52.700 52.700 51.980 0.720 RESID 9 (A): CB 18.900 18.900 19.616 -0.717 RESID 9 (A): H 8.270 8.270 8.288 -0.018 RESID 10 (E): N 119.300 119.300 119.663 -0.363 RESID 10 (E): HA 4.310 4.310 4.237 0.073 RESID 10 (E): C 176.400 176.400 176.847 -0.447 RESID 10 (E): CA 56.900 56.900 58.013 -1.113 RESID 10 (E): CB 29.600 29.600 30.106 -0.506 RESID 10 (E): H 8.470 8.470 8.494 -0.024 RESID 11 (D): N 120.600 120.600 120.837 -0.237 RESID 11 (D): HA 4.610 4.610 4.420 0.190 RESID 11 (D): C 176.100 176.100 175.889 0.211 RESID 11 (D): CA 54.300 54.300 54.542 -0.242 RESID 11 (D): CB 40.800 40.800 40.904 -0.104 RESID 11 (D): H 8.200 8.200 8.220 -0.020 RESID 12 (A): N 123.800 123.800 120.327 3.473 RESID 12 (A): HA 4.090 4.090 3.240 0.850 RESID 12 (A): C 177.800 177.800 176.467 1.333 RESID 12 (A): CA 52.500 52.500 53.046 -0.546 RESID 12 (A): CB 18.800 18.800 17.155 1.645 RESID 12 (A): H 8.070 8.070 8.277 -0.207 RESID 13 (Q): N 118.500 118.500 115.938 2.562 RESID 13 (Q): HA 4.270 4.270 4.357 -0.087 RESID 13 (Q): C 175.700 175.700 177.160 -1.460 RESID 13 (Q): CA 55.900 55.900 55.976 -0.076 RESID 13 (Q): CB 29.100 29.100 30.146 -1.046 RESID 13 (Q): H 8.230 8.230 8.167 0.063 RESID 14 (E): N 120.600 120.600 119.570 1.030 RESID 14 (E): HA 4.300 4.300 4.270 0.030 RESID 14 (E): C 175.800 175.800 176.880 -1.080 RESID 14 (E): CA 55.800 55.800 57.104 -1.304 RESID 14 (E): CB 29.900 29.900 30.084 -0.184 RESID 14 (E): H 8.100 8.100 8.516 -0.416 RESID 15 (F): N 121.100 121.100 118.625 2.475 RESID 15 (F): HA 4.880 4.880 4.524 0.356 RESID 15 (F): C 176.900 176.900 176.891 0.009 RESID 15 (F): CA 55.300 55.300 55.933 -0.633 RESID 15 (F): CB 39.300 39.300 39.204 0.096 RESID 15 (F): H 8.030 8.030 7.531 0.499 RESID 16 (S): N 119.400 119.400 116.897 2.503 RESID 16 (S): HA 4.850 4.850 4.355 0.495 RESID 16 (S): C 174.800 174.800 175.321 -0.521 RESID 16 (S): CA 57.000 57.000 59.431 -2.431 RESID 16 (S): CB 65.600 65.600 63.989 1.611 RESID 16 (S): H 9.530 9.530 9.224 0.306 RESID 17 (D): N 121.300 121.300 123.149 -1.849 RESID 17 (D): HA 4.550 4.550 4.422 0.128 RESID 17 (D): C 179.700 179.700 178.652 1.048 RESID 17 (D): CA 58.000 58.000 57.718 0.282 RESID 17 (D): CB 39.500 39.500 40.703 -1.203 RESID 17 (D): H 9.270 9.270 8.966 0.304 RESID 18 (V): N 120.600 120.600 119.667 0.933 RESID 18 (V): HA 3.680 3.680 3.987 -0.307 RESID 18 (V): C 176.900 176.900 176.844 0.056 RESID 18 (V): CA 66.500 66.500 64.371 2.129 RESID 18 (V): CB 31.900 31.900 32.068 -0.168 RESID 18 (V): H 8.230 8.230 7.970 0.260 RESID 19 (E): N 121.000 121.000 120.826 0.174 RESID 19 (E): HA 3.740 3.740 4.181 -0.441 RESID 19 (E): C 178.600 178.600 178.883 -0.283 RESID 19 (E): CA 60.000 60.000 59.489 0.512 RESID 19 (E): CB 28.700 28.700 29.741 -1.041 RESID 19 (E): H 8.180 8.180 8.027 0.153 RESID 20 (R): N 118.100 118.100 118.639 -0.539 RESID 20 (R): HA 4.300 4.300 4.411 -0.111 RESID 20 (R): C 178.700 178.700 178.126 0.574 RESID 20 (R): CA 59.100 59.100 57.894 1.206 RESID 20 (R): CB 29.700 29.700 28.741 0.959 RESID 20 (R): H 8.920 8.920 8.612 0.308 RESID 21 (A): N 123.800 123.800 123.854 -0.054 RESID 21 (A): HA 4.420 4.420 4.202 0.218 RESID 21 (A): C 179.300 179.300 179.550 -0.250 RESID 21 (A): CA 55.200 55.200 54.831 0.369 RESID 21 (A): CB 17.900 17.900 18.096 -0.196 RESID 21 (A): H 8.060 8.060 7.775 0.285 RESID 22 (I): N 118.200 118.200 118.205 -0.005 RESID 22 (I): HA 3.720 3.720 3.727 -0.007 RESID 22 (I): C 177.500 177.500 178.315 -0.815 RESID 22 (I): CA 66.000 66.000 65.456 0.545 RESID 22 (I): CB 37.400 37.400 37.764 -0.364 RESID 22 (I): H 8.010 8.010 7.768 0.242 RESID 23 (E): N 120.100 120.100 119.013 1.087 RESID 23 (E): HA 3.960 3.960 4.091 -0.131 RESID 23 (E): C 178.000 178.000 179.271 -1.271 RESID 23 (E): CA 60.300 60.300 59.776 0.523 RESID 23 (E): CB 29.500 29.500 29.149 0.351 RESID 23 (E): H 8.450 8.450 7.962 0.488 RESID 24 (T): N 117.300 117.300 116.617 0.683 RESID 24 (T): HA 4.010 4.010 4.132 -0.122 RESID 24 (T): C 177.000 177.000 176.956 0.044 RESID 24 (T): CA 67.100 67.100 66.504 0.596 RESID 24 (T): CB 68.200 68.200 68.787 -0.587 RESID 24 (T): H 8.720 8.720 8.079 0.641 RESID 25 (L): N 123.400 123.400 119.550 3.850 RESID 25 (L): HA 4.280 4.280 4.621 -0.341 RESID 25 (L): C 178.200 178.200 178.471 -0.271 RESID 25 (L): CA 59.300 59.300 57.816 1.484 RESID 25 (L): CB 41.700 41.700 41.796 -0.096 RESID 25 (L): H 8.150 8.150 7.537 0.613 RESID 26 (I): N 119.500 119.500 121.717 -2.217 RESID 26 (I): HA 4.000 4.000 3.941 0.059 RESID 26 (I): C 177.900 177.900 178.578 -0.678 RESID 26 (I): CA 64.100 64.100 64.304 -0.204 RESID 26 (I): CB 37.300 37.300 37.259 0.041 RESID 26 (I): H 8.510 8.510 8.274 0.236 RESID 27 (K): N 120.500 120.500 118.175 2.325 RESID 27 (K): HA 4.150 4.150 3.693 0.457 RESID 27 (K): C 179.600 179.600 178.993 0.607 RESID 27 (K): CA 60.100 60.100 58.355 1.745 RESID 27 (K): CB 32.000 32.000 31.193 0.807 RESID 27 (K): H 9.000 9.000 8.521 0.479 RESID 28 (N): N 117.300 117.300 118.484 -1.184 RESID 28 (N): HA 4.560 4.560 4.696 -0.136 RESID 28 (N): C 176.000 176.000 177.363 -1.363 RESID 28 (N): CA 57.700 57.700 56.589 1.111 RESID 28 (N): CB 40.300 40.300 38.801 1.499 RESID 28 (N): H 7.990 7.990 7.751 0.239 RESID 29 (F): N 119.100 119.100 120.364 -1.264 RESID 29 (F): HA 3.910 3.910 4.016 -0.106 RESID 29 (F): C 176.200 176.200 177.000 -0.800 RESID 29 (F): CA 61.200 61.200 61.692 -0.492 RESID 29 (F): CB 38.600 38.600 38.904 -0.304 RESID 29 (F): H 7.990 7.990 8.033 -0.043 RESID 30 (H): N 114.700 114.700 118.642 -3.942 RESID 30 (H): HA 4.320 4.320 4.313 0.007 RESID 30 (H): C 177.400 177.400 177.721 -0.321 RESID 30 (H): CA 58.500 58.500 58.988 -0.488 RESID 30 (H): CB 29.600 29.600 29.924 -0.324 RESID 30 (H): H 8.180 8.180 7.699 0.481 RESID 31 (Q): N 118.500 118.500 117.896 0.604 RESID 31 (Q): HA 4.080 4.080 4.134 -0.054 RESID 31 (Q): C 176.600 176.600 177.825 -1.225 RESID 31 (Q): CA 57.800 57.800 57.782 0.018 RESID 31 (Q): CB 28.400 28.400 28.381 0.019 RESID 31 (Q): H 8.280 8.280 8.402 -0.122 RESID 32 (Y): N 115.700 115.700 117.946 -2.246 RESID 32 (Y): HA 4.210 4.210 4.485 -0.275 RESID 32 (Y): C 174.800 174.800 176.596 -1.796 RESID 32 (Y): CA 59.700 59.700 59.328 0.372 RESID 32 (Y): CB 38.700 38.700 39.257 -0.556 RESID 32 (Y): H 7.410 7.410 8.324 -0.914 RESID 33 (S): N 114.000 114.000 117.225 -3.225 RESID 33 (S): HA 4.530 4.530 4.460 0.070 RESID 33 (S): C 175.000 175.000 175.097 -0.097 RESID 33 (S): CA 57.200 57.200 59.056 -1.856 RESID 33 (S): CB 63.200 63.200 61.370 1.830 RESID 33 (S): H 7.260 7.260 7.993 -0.733 RESID 34 (V): N 126.600 126.600 116.739 9.861 RESID 34 (V): HA 4.010 4.010 4.270 -0.260 RESID 34 (V): C 177.800 177.800 176.746 1.054 RESID 34 (V): CA 64.400 64.400 63.313 1.087 RESID 34 (V): CB 32.100 32.100 31.423 0.677 RESID 34 (V): H 8.490 8.490 8.195 0.295 RESID 35 (E): N 122.100 122.100 121.614 0.486 RESID 35 (E): HA 4.250 4.250 4.488 -0.238 RESID 35 (E): C 177.800 177.800 177.201 0.599 RESID 35 (E): CA 57.500 57.500 56.601 0.899 RESID 35 (E): CB 29.800 29.800 31.210 -1.410 RESID 35 (E): H 8.980 8.980 8.728 0.252 RESID 36 (G): N 108.500 108.500 106.802 1.698 RESID 36 (G): C 175.000 175.000 173.485 1.515 RESID 36 (G): CA 45.300 45.300 45.197 0.103 RESID 36 (G): H 8.490 8.490 7.865 0.625 RESID 37 (G): N 108.700 108.700 107.005 1.695 RESID 37 (G): C 174.100 174.100 174.180 -0.080 RESID 37 (G): CA 45.800 45.800 44.269 1.532 RESID 37 (G): H 8.140 8.140 7.549 0.591 RESID 38 (K): N 118.000 118.000 117.154 0.846 RESID 38 (K): HA 4.470 4.470 3.794 0.676 RESID 38 (K): C 176.000 176.000 175.694 0.306 RESID 38 (K): CA 56.100 56.100 57.471 -1.371 RESID 38 (K): CB 32.700 32.700 30.642 2.058 RESID 38 (K): H 8.050 8.050 8.075 -0.025 RESID 39 (E): N 118.100 118.100 116.159 1.941 RESID 39 (E): HA 4.560 4.560 4.356 0.204 RESID 39 (E): C 175.600 175.600 175.238 0.362 RESID 39 (E): CA 56.800 56.800 56.596 0.204 RESID 39 (E): CB 30.200 30.200 30.988 -0.788 RESID 39 (E): H 8.630 8.630 8.377 0.253 RESID 40 (T): N 108.100 108.100 108.857 -0.757 RESID 40 (T): HA 5.160 5.160 5.215 -0.055 RESID 40 (T): C 173.400 173.400 173.034 0.366 RESID 40 (T): CA 59.300 59.300 59.587 -0.287 RESID 40 (T): CB 72.100 72.100 72.319 -0.219 RESID 40 (T): H 7.490 7.490 7.465 0.025 RESID 41 (L): N 120.700 120.700 119.558 1.142 RESID 41 (L): HA 5.040 5.040 4.587 0.453 RESID 41 (L): C 177.000 177.000 176.162 0.838 RESID 41 (L): CA 53.300 53.300 53.895 -0.595 RESID 41 (L): CB 45.300 45.300 43.846 1.454 RESID 41 (L): H 8.660 8.660 8.551 0.109 RESID 42 (T): N 113.500 113.500 108.001 5.499 RESID 42 (T): HA 5.000 5.000 4.923 0.077 RESID 42 (T): C 174.100 174.100 173.611 0.489 RESID 42 (T): CA 59.800 59.800 58.278 1.522 RESID 42 (T): CB 68.100 68.100 70.951 -2.850 RESID 42 (T): H 9.130 9.130 8.273 0.857 RESID 43 (P): HA 4.150 4.150 4.260 -0.110 RESID 43 (P): C 178.600 178.600 178.399 0.201 RESID 43 (P): CA 66.200 66.200 65.840 0.360 RESID 43 (P): CB 31.700 31.700 31.761 -0.061 RESID 44 (S): N 111.600 111.600 113.772 -2.172 RESID 44 (S): HA 4.170 4.170 4.200 -0.030 RESID 44 (S): C 176.200 176.200 176.402 -0.202 RESID 44 (S): CA 61.500 61.500 62.444 -0.944 RESID 44 (S): CB 62.200 62.200 63.056 -0.856 RESID 44 (S): H 8.090 8.090 7.995 0.095 RESID 45 (E): N 123.900 123.900 121.480 2.420 RESID 45 (E): HA 4.260 4.260 4.223 0.037 RESID 45 (E): C 179.000 179.000 177.899 1.101 RESID 45 (E): CA 59.100 59.100 58.115 0.985 RESID 45 (E): CB 29.700 29.700 28.867 0.833 RESID 45 (E): H 7.700 7.700 7.969 -0.269 RESID 46 (L): N 118.900 118.900 122.375 -3.475 RESID 46 (L): HA 4.080 4.080 3.975 0.105 RESID 46 (L): C 177.600 177.600 178.954 -1.354 RESID 46 (L): CA 57.300 57.300 58.199 -0.899 RESID 46 (L): CB 40.900 40.900 41.918 -1.018 RESID 46 (L): H 8.400 8.400 7.987 0.413 RESID 47 (R): N 119.300 119.300 117.861 1.439 RESID 47 (R): HA 3.770 3.770 3.948 -0.178 RESID 47 (R): C 178.900 178.900 178.553 0.347 RESID 47 (R): CA 60.000 60.000 59.822 0.178 RESID 47 (R): CB 29.000 29.000 29.982 -0.982 RESID 47 (R): H 8.260 8.260 8.151 0.109 RESID 48 (D): N 122.300 122.300 119.696 2.604 RESID 48 (D): HA 4.430 4.430 4.560 -0.130 RESID 48 (D): C 176.700 176.700 178.557 -1.857 RESID 48 (D): CA 57.500 57.500 56.997 0.503 RESID 48 (D): CB 39.400 39.400 41.258 -1.857 RESID 48 (D): H 8.160 8.160 7.798 0.362 RESID 49 (L): N 122.600 122.600 118.456 4.144 RESID 49 (L): HA 3.170 3.170 3.837 -0.667 RESID 49 (L): C 179.100 179.100 177.910 1.190 RESID 49 (L): CA 59.000 59.000 57.609 1.391 RESID 49 (L): CB 41.300 41.300 41.461 -0.161 RESID 49 (L): H 7.980 7.980 8.118 -0.138 RESID 50 (V): N 118.200 118.200 120.772 -2.572 RESID 50 (V): HA 3.550 3.550 3.522 0.028 RESID 50 (V): C 178.800 178.800 178.230 0.570 RESID 50 (V): CA 66.400 66.400 66.820 -0.420 RESID 50 (V): CB 31.500 31.500 31.486 0.014 RESID 50 (V): H 8.390 8.390 7.628 0.762 RESID 51 (T): N 115.000 115.000 113.249 1.751 RESID 51 (T): HA 3.990 3.990 4.032 -0.042 RESID 51 (T): C 176.000 176.000 175.806 0.194 RESID 51 (T): CA 65.800 65.800 65.650 0.150 RESID 51 (T): CB 68.900 68.900 68.988 -0.088 RESID 51 (T): H 8.480 8.480 7.671 0.809 RESID 52 (Q): N 116.400 116.400 117.791 -1.391 RESID 52 (Q): HA 4.250 4.250 4.409 -0.159 RESID 52 (Q): C 178.300 178.300 177.260 1.040 RESID 52 (Q): CA 57.800 57.800 57.554 0.246 RESID 52 (Q): CB 28.500 28.500 29.608 -1.108 RESID 52 (Q): H 8.180 8.180 7.952 0.228 RESID 53 (Q): N 112.100 112.100 115.612 -3.512 RESID 53 (Q): HA 4.850 4.850 4.549 0.301 RESID 53 (Q): C 176.900 176.900 176.491 0.409 RESID 53 (Q): CA 55.000 55.000 55.952 -0.952 RESID 53 (Q): CB 28.400 28.400 31.140 -2.740 RESID 53 (Q): H 8.490 8.490 8.202 0.288 RESID 54 (L): N 119.800 119.800 121.130 -1.330 RESID 54 (L): HA 5.250 5.250 4.924 0.326 RESID 54 (L): C 176.900 176.900 174.898 2.002 RESID 54 (L): CA 53.900 53.900 52.520 1.379 RESID 54 (L): CB 42.100 42.100 42.104 -0.004 RESID 54 (L): H 7.920 7.920 7.828 0.092 RESID 55 (P): HA 4.470 4.470 4.265 0.205 RESID 55 (P): C 178.300 178.300 177.061 1.239 RESID 55 (P): CA 65.300 65.300 64.652 0.648 RESID 55 (P): CB 30.700 30.700 31.728 -1.028 RESID 56 (H): N 116.500 116.500 116.995 -0.495 RESID 56 (H): HA 4.590 4.590 4.549 0.041 RESID 56 (H): C 176.300 176.300 176.566 -0.266 RESID 56 (H): CA 57.800 57.800 57.417 0.383 RESID 56 (H): CB 28.300 28.300 29.489 -1.189 RESID 56 (H): H 9.770 9.770 7.756 2.014 RESID 57 (L): N 116.600 116.600 118.470 -1.870 RESID 57 (L): HA 4.330 4.330 4.308 0.022 RESID 57 (L): C 176.400 176.400 176.870 -0.470 RESID 57 (L): CA 55.400 55.400 55.947 -0.547 RESID 57 (L): CB 42.500 42.500 42.600 -0.100 RESID 57 (L): H 7.830 7.830 7.928 -0.098 RESID 58 (M): N 118.000 118.000 116.034 1.966 RESID 58 (M): HA 4.540 4.540 4.844 -0.304 RESID 58 (M): C 171.600 171.600 173.589 -1.989 RESID 58 (M): CA 53.500 53.500 51.884 1.616 RESID 58 (M): CB 32.700 32.700 32.556 0.144 RESID 58 (M): H 7.970 7.970 7.918 0.052 RESID 59 (P): HA 4.450 4.450 4.544 -0.094 RESID 59 (P): C 177.400 177.400 178.188 -0.788 RESID 59 (P): CA 63.100 63.100 62.391 0.709 RESID 59 (P): CB 31.900 31.900 32.651 -0.751 RESID 60 (S): N 114.900 114.900 118.016 -3.116 RESID 60 (S): HA 4.340 4.340 3.991 0.349 RESID 60 (S): C 174.700 174.700 176.305 -1.605 RESID 60 (S): CA 59.100 59.100 61.916 -2.817 RESID 60 (S): CB 63.200 63.200 62.909 0.291 RESID 60 (S): H 8.360 8.360 8.890 -0.530 RESID 61 (N): N 120.800 120.800 118.799 2.001 RESID 61 (N): HA 4.810 4.810 4.499 0.311 RESID 61 (N): C 175.500 175.500 176.078 -0.578 RESID 61 (N): CA 53.000 53.000 55.487 -2.487 RESID 61 (N): CB 37.900 37.900 38.368 -0.468 RESID 61 (N): H 7.990 7.990 8.210 -0.220 RESID 62 (C): N 117.800 117.800 116.389 1.411 RESID 62 (C): HA 4.590 4.590 4.441 0.149 RESID 62 (C): C 175.300 175.300 174.914 0.386 RESID 62 (C): CA 59.200 59.200 59.992 -0.792 RESID 62 (C): CB 27.400 27.400 27.877 -0.477 RESID 62 (C): H 8.260 8.260 7.733 0.527 RESID 63 (G): N 111.300 111.300 109.931 1.369 RESID 63 (G): C 175.600 175.600 175.007 0.593 RESID 63 (G): CA 46.300 46.300 44.843 1.457 RESID 63 (G): H 8.520 8.520 7.701 0.819 RESID 64 (L): N 122.400 122.400 121.908 0.492 RESID 64 (L): HA 4.050 4.050 4.111 -0.061 RESID 64 (L): C 177.900 177.900 178.068 -0.168 RESID 64 (L): CA 57.600 57.600 56.437 1.163 RESID 64 (L): CB 42.000 42.000 41.181 0.819 RESID 64 (L): H 7.910 7.910 8.318 -0.408 RESID 65 (E): N 117.900 117.900 119.922 -2.022 RESID 65 (E): HA 3.910 3.910 3.843 0.067 RESID 65 (E): C 179.100 179.100 177.745 1.355 RESID 65 (E): CA 60.000 60.000 58.613 1.387 RESID 65 (E): CB 28.400 28.400 28.582 -0.182 RESID 65 (E): H 8.660 8.660 8.369 0.291 RESID 66 (E): N 120.000 120.000 119.218 0.782 RESID 66 (E): HA 4.120 4.120 4.057 0.063 RESID 66 (E): C 178.200 178.200 178.631 -0.431 RESID 66 (E): CA 59.100 59.100 59.002 0.098 RESID 66 (E): CB 29.100 29.100 28.982 0.118 RESID 66 (E): H 8.220 8.220 8.287 -0.067 RESID 67 (K): N 119.300 119.300 117.216 2.084 RESID 67 (K): HA 4.140 4.140 4.225 -0.085 RESID 67 (K): C 179.400 179.400 178.274 1.126 RESID 67 (K): CA 58.900 58.900 56.738 2.162 RESID 67 (K): CB 32.100 32.100 32.246 -0.146 RESID 67 (K): H 7.780 7.780 7.737 0.043 RESID 68 (I): N 118.400 118.400 119.716 -1.316 RESID 68 (I): HA 3.720 3.720 3.872 -0.152 RESID 68 (I): C 177.800 177.800 176.887 0.913 RESID 68 (I): CA 64.500 64.500 62.992 1.508 RESID 68 (I): CB 37.300 37.300 37.897 -0.597 RESID 68 (I): H 8.230 8.230 7.442 0.788 RESID 69 (A): N 122.900 122.900 122.468 0.432 RESID 69 (A): HA 4.220 4.220 4.124 0.096 RESID 69 (A): C 179.600 179.600 179.979 -0.379 RESID 69 (A): CA 54.400 54.400 55.007 -0.607 RESID 69 (A): CB 17.900 17.900 18.540 -0.640 RESID 69 (A): H 8.070 8.070 7.916 0.154 RESID 70 (N): N 115.400 115.400 117.484 -2.084 RESID 70 (N): HA 4.870 4.870 4.513 0.357 RESID 70 (N): C 176.500 176.500 176.949 -0.449 RESID 70 (N): CA 54.300 54.300 55.394 -1.094 RESID 70 (N): CB 38.700 38.700 38.308 0.392 RESID 70 (N): H 7.880 7.880 8.095 -0.215 RESID 71 (L): N 120.600 120.600 116.128 4.472 RESID 71 (L): HA 4.330 4.330 4.735 -0.405 RESID 71 (L): C 178.300 178.300 178.197 0.103 RESID 71 (L): CA 56.300 56.300 55.382 0.918 RESID 71 (L): CB 42.300 42.300 40.751 1.550 RESID 71 (L): H 7.820 7.820 7.618 0.202 RESID 72 (G): N 106.800 106.800 110.067 -3.267 RESID 72 (G): C 174.400 174.400 176.049 -1.649 RESID 72 (G): CA 45.700 45.700 47.205 -1.505 RESID 72 (G): H 8.240 8.240 7.722 0.518 RESID 73 (S): N 115.600 115.600 114.737 0.863 RESID 73 (S): HA 4.570 4.570 4.518 0.052 RESID 73 (S): C 175.000 175.000 174.715 0.285 RESID 73 (S): CA 58.900 58.900 59.349 -0.449 RESID 73 (S): CB 63.600 63.600 63.529 0.071 RESID 73 (S): H 8.220 8.220 8.348 -0.128 RESID 74 (C): N 119.300 119.300 119.702 -0.402 RESID 74 (C): HA 4.650 4.650 4.651 -0.001 RESID 74 (C): C 174.500 174.500 173.498 1.002 RESID 74 (C): CA 58.700 58.700 58.941 -0.241 RESID 74 (C): CB 27.700 27.700 30.085 -2.385 RESID 74 (C): H 8.260 8.260 8.105 0.155 RESID 75 (N): N 120.000 120.000 119.290 0.710 RESID 75 (N): HA 4.840 4.840 4.903 -0.063 RESID 75 (N): C 174.700 174.700 173.138 1.562 RESID 75 (N): CA 53.800 53.800 53.454 0.346 RESID 75 (N): CB 38.900 38.900 41.445 -2.545 RESID 75 (N): H 8.430 8.430 8.156 0.274 RESID 76 (D): N 119.200 119.200 120.029 -0.829 RESID 76 (D): HA 4.670 4.670 4.791 -0.121 RESID 76 (D): C 175.500 175.500 176.629 -1.129 RESID 76 (D): CA 54.400 54.400 55.479 -1.079 RESID 76 (D): CB 40.600 40.600 41.941 -1.341 RESID 76 (D): H 8.300 8.300 8.755 -0.455 RESID 77 (S): N 112.800 112.800 111.370 1.430 RESID 77 (S): HA 4.260 4.260 4.624 -0.364 RESID 77 (S): C 173.300 173.300 174.163 -0.863 RESID 77 (S): CA 59.000 59.000 58.493 0.507 RESID 77 (S): CB 63.100 63.100 64.524 -1.424 RESID 77 (S): H 8.220 8.220 7.848 0.372 RESID 78 (K): N 120.600 120.600 123.265 -2.665 RESID 78 (K): HA 4.560 4.560 4.515 0.045 RESID 78 (K): C 175.300 175.300 175.322 -0.022 RESID 78 (K): CA 55.600 55.600 54.930 0.670 RESID 78 (K): CB 33.300 33.300 30.720 2.580 RESID 78 (K): H 7.930 7.930 8.444 -0.514 RESID 79 (L): N 123.700 123.700 124.551 -0.851 RESID 79 (L): HA 4.780 4.780 4.488 0.292 RESID 79 (L): C 176.100 176.100 176.193 -0.093 RESID 79 (L): CA 54.200 54.200 54.068 0.132 RESID 79 (L): CB 42.000 42.000 41.016 0.984 RESID 79 (L): H 9.020 9.020 7.780 1.240 RESID 80 (E): N 121.200 121.200 123.073 -1.873 RESID 80 (E): HA 4.900 4.900 4.633 0.267 RESID 80 (E): C 177.100 177.100 177.604 -0.504 RESID 80 (E): CA 55.200 55.200 56.284 -1.084 RESID 80 (E): CB 31.600 31.600 30.610 0.990 RESID 80 (E): H 8.630 8.630 7.842 0.788 RESID 81 (F): N 123.500 123.500 122.112 1.388 RESID 81 (F): HA 3.530 3.530 3.469 0.061 RESID 81 (F): C 177.000 177.000 177.214 -0.214 RESID 81 (F): CA 62.300 62.300 61.956 0.344 RESID 81 (F): CB 38.500 38.500 38.969 -0.469 RESID 81 (F): H 9.360 9.360 9.033 0.327 RESID 82 (R): N 116.500 116.500 119.132 -2.632 RESID 82 (R): HA 4.040 4.040 4.022 0.018 RESID 82 (R): C 178.000 178.000 178.167 -0.167 RESID 82 (R): CA 59.200 59.200 58.925 0.275 RESID 82 (R): CB 29.200 29.200 29.165 0.035 RESID 82 (R): H 8.940 8.940 8.591 0.349 RESID 83 (S): N 115.700 115.700 114.919 0.781 RESID 83 (S): HA 4.510 4.510 4.282 0.228 RESID 83 (S): C 175.800 175.800 176.450 -0.650 RESID 83 (S): CA 61.700 61.700 61.321 0.379 RESID 83 (S): CB 62.700 62.700 62.691 0.009 RESID 83 (S): H 7.610 7.610 7.788 -0.178 RESID 84 (F): N 122.200 122.200 123.502 -1.302 RESID 84 (F): HA 4.220 4.220 4.166 0.054 RESID 84 (F): C 175.000 175.000 176.600 -1.600 RESID 84 (F): CA 60.000 60.000 61.490 -1.490 RESID 84 (F): CB 39.200 39.200 39.093 0.108 RESID 84 (F): H 7.490 7.490 7.859 -0.369 RESID 85 (W): N 120.700 120.700 119.586 1.114 RESID 85 (W): HA 3.760 3.760 4.103 -0.343 RESID 85 (W): CA 59.800 59.800 60.304 -0.505 RESID 85 (W): CB 29.200 29.200 29.689 -0.489 RESID 85 (W): H 8.770 8.770 8.574 0.196 RESID 86 (E): N 119.100 119.100 118.322 0.778 RESID 86 (E): HA 4.080 4.080 3.880 0.200 RESID 86 (E): C 179.100 179.100 178.820 0.280 RESID 86 (E): CA 59.300 59.300 59.663 -0.363 RESID 86 (E): CB 29.500 29.500 28.863 0.636 RESID 86 (E): H 8.150 8.150 8.431 -0.281 RESID 87 (L): N 120.800 120.800 119.696 1.104 RESID 87 (L): HA 4.050 4.050 4.017 0.033 RESID 87 (L): C 178.900 178.900 178.534 0.366 RESID 87 (L): CA 57.900 57.900 57.296 0.604 RESID 87 (L): CB 41.300 41.300 42.068 -0.768 RESID 87 (L): H 7.600 7.600 7.089 0.511 RESID 88 (I): N 115.200 115.200 119.109 -3.909 RESID 88 (I): HA 3.580 3.580 3.371 0.209 RESID 88 (I): C 177.300 177.300 177.523 -0.223 RESID 88 (I): CA 63.000 63.000 65.172 -2.172 RESID 88 (I): CB 35.600 35.600 36.926 -1.326 RESID 88 (I): H 7.960 7.960 7.455 0.505 RESID 89 (G): N 108.100 108.100 106.354 1.746 RESID 89 (G): C 175.700 175.700 175.108 0.592 RESID 89 (G): CA 45.400 45.400 47.040 -1.640 RESID 89 (G): H 7.620 7.620 8.048 -0.428 RESID 90 (E): N 120.000 120.000 121.605 -1.605 RESID 90 (E): HA 3.960 3.960 4.178 -0.218 RESID 90 (E): C 179.100 179.100 178.917 0.183 RESID 90 (E): CA 58.200 58.200 57.958 0.242 RESID 90 (E): CB 28.800 28.800 29.406 -0.606 RESID 90 (E): H 7.410 7.410 7.573 -0.163 RESID 91 (A): N 122.400 122.400 123.823 -1.423 RESID 91 (A): HA 4.020 4.020 3.988 0.032 RESID 91 (A): C 178.700 178.700 179.184 -0.484 RESID 91 (A): CA 54.000 54.000 54.825 -0.825 RESID 91 (A): CB 18.000 18.000 18.266 -0.266 RESID 91 (A): H 7.610 7.610 7.508 0.102 RESID 92 (A): N 118.000 118.000 117.206 0.794 RESID 92 (A): HA 3.670 3.670 4.160 -0.490 RESID 92 (A): C 177.900 177.900 177.500 0.400 RESID 92 (A): CA 53.900 53.900 53.254 0.646 RESID 92 (A): CB 17.900 17.900 18.380 -0.480 RESID 92 (A): H 7.740 7.740 7.823 -0.083 RESID 93 (K): N 114.600 114.600 116.678 -2.078 RESID 93 (K): HA 3.770 3.770 4.437 -0.667 RESID 93 (K): C 177.000 177.000 177.838 -0.838 RESID 93 (K): CA 57.500 57.500 56.283 1.217 RESID 93 (K): CB 31.800 31.800 32.431 -0.631 RESID 93 (K): H 7.200 7.200 7.620 -0.420 RESID 94 (S): N 113.000 113.000 114.820 -1.820 RESID 94 (S): HA 4.450 4.450 4.470 -0.020 RESID 94 (S): C 174.500 174.500 174.137 0.363 RESID 94 (S): CA 58.800 58.800 60.257 -1.457 RESID 94 (S): CB 63.900 63.900 64.193 -0.293 RESID 94 (S): H 7.530 7.530 7.812 -0.282 RESID 95 (V): N 122.100 122.100 120.027 2.073 RESID 95 (V): HA 3.940 3.940 4.234 -0.294 RESID 95 (V): C 175.400 175.400 173.730 1.670 RESID 95 (V): CA 63.200 63.200 62.024 1.176 RESID 95 (V): CB 31.500 31.500 32.483 -0.983 RESID 95 (V): H 7.440 7.440 7.721 -0.281 RESID 96 (K): N 126.300 126.300 125.298 1.002 RESID 96 (K): HA 4.400 4.400 4.615 -0.215 RESID 96 (K): C 176.000 176.000 175.986 0.014 RESID 96 (K): CA 55.500 55.500 55.277 0.223 RESID 96 (K): CB 32.500 32.500 33.184 -0.684 RESID 96 (K): H 8.470 8.470 8.152 0.318 RESID 97 (L): N 123.400 123.400 122.541 0.859 RESID 97 (L): HA 4.410 4.410 4.265 0.145 RESID 97 (L): C 176.700 176.700 177.797 -1.097 RESID 97 (L): CA 54.400 54.400 55.143 -0.743 RESID 97 (L): CB 42.300 42.300 42.431 -0.131 RESID 97 (L): H 8.140 8.140 8.424 -0.284 RESID 98 (E): N 121.400 121.400 120.313 1.087 RESID 98 (E): HA 4.340 4.340 4.240 0.100 RESID 98 (E): C 175.900 175.900 176.410 -0.510 RESID 98 (E): CA 56.200 56.200 56.554 -0.354 RESID 98 (E): CB 30.100 30.100 29.664 0.436 RESID 98 (E): H 8.320 8.320 8.643 -0.323 RESID 99 (R): N 122.800 122.800 121.648 1.152 RESID 99 (R): HA 4.810 4.810 4.304 0.506 RESID 99 (R): C 173.900 173.900 174.386 -0.486 RESID 99 (R): CA 53.600 53.600 55.097 -1.497 RESID 99 (R): CB 29.900 29.900 29.867 0.033 RESID 99 (R): H 8.280 8.280 7.649 0.631 RESID 100 (P): HA 4.520 4.520 4.401 0.119 RESID 100 (P): C 176.700 176.700 176.101 0.599 RESID 100 (P): CA 62.800 62.800 63.274 -0.474 RESID 100 (P): CB 31.700 31.700 31.880 -0.180 RESID 101 (V): N 120.500 120.500 124.173 -3.673 RESID 101 (V): HA 4.130 4.130 4.384 -0.254 RESID 101 (V): C 176.000 176.000 176.381 -0.381 RESID 101 (V): CA 62.100 62.100 61.887 0.213 RESID 101 (V): CB 32.200 32.200 34.935 -2.735 RESID 101 (V): H 8.230 8.230 7.907 0.323 RESID 102 (R): N 124.600 124.600 123.857 0.743 RESID 102 (R): HA 4.420 4.420 4.557 -0.137 RESID 102 (R): C 176.400 176.400 176.694 -0.294 RESID 102 (R): CA 55.900 55.900 56.490 -0.590 RESID 102 (R): CB 30.700 30.700 31.317 -0.617 RESID 102 (R): H 8.390 8.390 8.994 -0.604 RESID 103 (G): N 110.400 110.400 108.140 2.260 RESID 103 (G): C 172.900 172.900 173.881 -0.981 RESID 103 (G): CA 45.000 45.000 44.789 0.211 RESID 103 (G): H 8.400 8.400 7.988 0.412 N HA C CA CB H RESID 6 (S): 2.448 -0.113 -1.089 0.668 0.013 -0.229 RESID 7 (A): -5.889 -0.025 -0.686 0.680 1.025 -0.567 RESID 8 (N): -1.715 0.197 -0.295 -1.930 -0.142 0.402 RESID 9 (A): 2.606 -0.239 0.965 0.720 -0.717 -0.018 RESID 10 (E): -0.363 0.073 -0.447 -1.113 -0.506 -0.024 RESID 11 (D): -0.237 0.190 0.211 -0.242 -0.104 -0.020 RESID 12 (A): 3.473 0.850 1.333 -0.546 1.645 -0.207 RESID 13 (Q): 2.562 -0.087 -1.460 -0.076 -1.046 0.063 RESID 14 (E): 1.030 0.030 -1.080 -1.304 -0.184 -0.416 RESID 15 (F): 2.475 0.356 0.009 -0.633 0.096 0.499 RESID 16 (S): 2.503 0.495 -0.521 -2.431 1.611 0.306 RESID 17 (D): -1.849 0.128 1.048 0.282 -1.203 0.304 RESID 18 (V): 0.933 -0.307 0.056 2.129 -0.168 0.260 RESID 19 (E): 0.174 -0.441 -0.283 0.512 -1.041 0.153 RESID 20 (R): -0.539 -0.111 0.574 1.206 0.959 0.308 RESID 21 (A): -0.054 0.218 -0.250 0.369 -0.196 0.285 RESID 22 (I): -0.005 -0.007 -0.815 0.545 -0.364 0.242 RESID 23 (E): 1.087 -0.131 -1.271 0.523 0.351 0.488 RESID 24 (T): 0.683 -0.122 0.044 0.596 -0.587 0.641 RESID 25 (L): 3.850 -0.341 -0.271 1.484 -0.096 0.613 RESID 26 (I): -2.217 0.059 -0.678 -0.204 0.041 0.236 RESID 27 (K): 2.325 0.457 0.607 1.745 0.807 0.479 RESID 28 (N): -1.184 -0.136 -1.363 1.111 1.499 0.239 RESID 29 (F): -1.264 -0.106 -0.800 -0.492 -0.304 -0.043 RESID 30 (H): -3.942 0.007 -0.321 -0.488 -0.324 0.481 RESID 31 (Q): 0.604 -0.054 -1.225 0.018 0.019 -0.122 RESID 32 (Y): -2.246 -0.275 -1.796 0.372 -0.556 -0.914 RESID 33 (S): -3.225 0.070 -0.097 -1.856 1.830 -0.733 RESID 34 (V): 9.861 -0.260 1.054 1.087 0.677 0.295 RESID 35 (E): 0.486 -0.238 0.599 0.899 -1.410 0.252 RESID 36 (G): 1.698 ----- 1.515 0.103 ----- 0.625 RESID 37 (G): 1.695 ----- -0.080 1.532 ----- 0.591 RESID 38 (K): 0.846 0.676 0.306 -1.371 2.058 -0.025 RESID 39 (E): 1.941 0.204 0.362 0.204 -0.788 0.253 RESID 40 (T): -0.757 -0.055 0.366 -0.287 -0.219 0.025 RESID 41 (L): 1.142 0.453 0.838 -0.595 1.454 0.109 RESID 42 (T): 5.499 0.077 0.489 1.522 -2.850 0.857 RESID 43 (P): ----- -0.110 0.201 0.360 -0.061 ----- RESID 44 (S): -2.172 -0.030 -0.202 -0.944 -0.856 0.095 RESID 45 (E): 2.420 0.037 1.101 0.985 0.833 -0.269 RESID 46 (L): -3.475 0.105 -1.354 -0.899 -1.018 0.413 RESID 47 (R): 1.439 -0.178 0.347 0.178 -0.982 0.109 RESID 48 (D): 2.604 -0.130 -1.857 0.503 -1.857 0.362 RESID 49 (L): 4.144 -0.667 1.190 1.391 -0.161 -0.138 RESID 50 (V): -2.572 0.028 0.570 -0.420 0.014 0.762 RESID 51 (T): 1.751 -0.042 0.194 0.150 -0.088 0.809 RESID 52 (Q): -1.391 -0.159 1.040 0.246 -1.108 0.228 RESID 53 (Q): -3.512 0.301 0.409 -0.952 -2.740 0.288 RESID 54 (L): -1.330 0.326 2.002 1.379 -0.004 0.092 RESID 55 (P): ----- 0.205 1.239 0.648 -1.028 ----- RESID 56 (H): -0.495 0.041 -0.266 0.383 -1.189 2.014 RESID 57 (L): -1.870 0.022 -0.470 -0.547 -0.100 -0.098 RESID 58 (M): 1.966 -0.304 -1.989 1.616 0.144 0.052 RESID 59 (P): ----- -0.094 -0.788 0.709 -0.751 ----- RESID 60 (S): -3.116 0.349 -1.605 -2.817 0.291 -0.530 RESID 61 (N): 2.001 0.311 -0.578 -2.487 -0.468 -0.220 RESID 62 (C): 1.411 0.149 0.386 -0.792 -0.477 0.527 RESID 63 (G): 1.369 ----- 0.593 1.457 ----- 0.819 RESID 64 (L): 0.492 -0.061 -0.168 1.163 0.819 -0.408 RESID 65 (E): -2.022 0.067 1.355 1.387 -0.182 0.291 RESID 66 (E): 0.782 0.063 -0.431 0.098 0.118 -0.067 RESID 67 (K): 2.084 -0.085 1.126 2.162 -0.146 0.043 RESID 68 (I): -1.316 -0.152 0.913 1.508 -0.597 0.788 RESID 69 (A): 0.432 0.096 -0.379 -0.607 -0.640 0.154 RESID 70 (N): -2.084 0.357 -0.449 -1.094 0.392 -0.215 RESID 71 (L): 4.472 -0.405 0.103 0.918 1.550 0.202 RESID 72 (G): -3.267 ----- -1.649 -1.505 ----- 0.518 RESID 73 (S): 0.863 0.052 0.285 -0.449 0.071 -0.128 RESID 74 (C): -0.402 -0.001 1.002 -0.241 -2.385 0.155 RESID 75 (N): 0.710 -0.063 1.562 0.346 -2.545 0.274 RESID 76 (D): -0.829 -0.121 -1.129 -1.079 -1.341 -0.455 RESID 77 (S): 1.430 -0.364 -0.863 0.507 -1.424 0.372 RESID 78 (K): -2.665 0.045 -0.022 0.670 2.580 -0.514 RESID 79 (L): -0.851 0.292 -0.093 0.132 0.984 1.240 RESID 80 (E): -1.873 0.267 -0.504 -1.084 0.990 0.788 RESID 81 (F): 1.388 0.061 -0.214 0.344 -0.469 0.327 RESID 82 (R): -2.632 0.018 -0.167 0.275 0.035 0.349 RESID 83 (S): 0.781 0.228 -0.650 0.379 0.009 -0.178 RESID 84 (F): -1.302 0.054 -1.600 -1.490 0.108 -0.369 RESID 85 (W): 1.114 -0.343 ----- -0.505 -0.489 0.196 RESID 86 (E): 0.778 0.200 0.280 -0.363 0.636 -0.281 RESID 87 (L): 1.104 0.033 0.366 0.604 -0.768 0.511 RESID 88 (I): -3.909 0.209 -0.223 -2.172 -1.326 0.505 RESID 89 (G): 1.746 ----- 0.592 -1.640 ----- -0.428 RESID 90 (E): -1.605 -0.218 0.183 0.242 -0.606 -0.163 RESID 91 (A): -1.423 0.032 -0.484 -0.825 -0.266 0.102 RESID 92 (A): 0.794 -0.490 0.400 0.646 -0.480 -0.083 RESID 93 (K): -2.078 -0.667 -0.838 1.217 -0.631 -0.420 RESID 94 (S): -1.820 -0.020 0.363 -1.457 -0.293 -0.282 RESID 95 (V): 2.073 -0.294 1.670 1.176 -0.983 -0.281 RESID 96 (K): 1.002 -0.215 0.014 0.223 -0.684 0.318 RESID 97 (L): 0.859 0.145 -1.097 -0.743 -0.131 -0.284 RESID 98 (E): 1.087 0.100 -0.510 -0.354 0.436 -0.323 RESID 99 (R): 1.152 0.506 -0.486 -1.497 0.033 0.631 RESID 100 (P): ----- 0.119 0.599 -0.474 -0.180 ----- RESID 101 (V): -3.673 -0.254 -0.381 0.213 -2.735 0.323 RESID 102 (R): 0.743 -0.137 -0.294 -0.590 -0.617 -0.604 RESID 103 (G): 2.260 ----- -0.981 0.211 ----- 0.412 DATA CS_STAT_INFO N RMS: 2.365 ppm Count: 95 Average Difference: -0.158 +/- 2.373 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 95 Average Difference: 0.016 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 98 Average Difference: 0.083 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 99 Average Difference: -0.011 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 93 Average Difference: 0.238 +/- 1.009 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 95 Average Difference: -0.147 +/- 0.442 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 121.706 2.394 RESID 5 (R): HA 4.050 4.050 4.209 -0.159 RESID 5 (R): C 173.800 173.800 176.270 -2.470 RESID 5 (R): CA 56.000 56.000 57.237 -1.237 RESID 5 (R): CB 30.700 30.700 30.292 0.408 RESID 5 (R): H 8.570 8.570 8.676 -0.106 RESID 6 (S): N 117.500 117.500 114.506 2.994 RESID 6 (S): HA 4.510 4.510 4.222 0.288 RESID 6 (S): C 174.100 174.100 173.239 0.861 RESID 6 (S): CA 58.000 58.000 57.843 0.157 RESID 6 (S): CB 63.700 63.700 62.441 1.259 RESID 6 (S): H 8.370 8.370 8.107 0.263 RESID 7 (A): N 125.900 125.900 123.169 2.731 RESID 7 (A): HA 4.400 4.400 4.289 0.111 RESID 7 (A): C 177.200 177.200 177.004 0.196 RESID 7 (A): CA 52.600 52.600 52.375 0.225 RESID 7 (A): CB 19.000 19.000 19.252 -0.252 RESID 7 (A): H 8.410 8.410 7.859 0.551 RESID 8 (N): N 117.400 117.400 122.414 -5.014 RESID 8 (N): HA 4.770 4.770 4.814 -0.044 RESID 8 (N): C 174.900 174.900 174.737 0.163 RESID 8 (N): CA 52.900 52.900 53.381 -0.481 RESID 8 (N): CB 38.800 38.800 41.111 -2.311 RESID 8 (N): H 8.360 8.360 8.582 -0.222 RESID 9 (A): N 124.400 124.400 127.288 -2.888 RESID 9 (A): HA 4.350 4.350 3.776 0.574 RESID 9 (A): C 177.800 177.800 177.798 0.002 RESID 9 (A): CA 52.700 52.700 53.092 -0.392 RESID 9 (A): CB 18.900 18.900 17.913 0.987 RESID 9 (A): H 8.270 8.270 8.896 -0.626 RESID 10 (E): N 119.300 119.300 118.208 1.092 RESID 10 (E): HA 4.310 4.310 4.082 0.228 RESID 10 (E): C 176.400 176.400 176.798 -0.398 RESID 10 (E): CA 56.900 56.900 57.607 -0.707 RESID 10 (E): CB 29.600 29.600 29.463 0.137 RESID 10 (E): H 8.470 8.470 8.680 -0.210 RESID 11 (D): N 120.600 120.600 118.278 2.322 RESID 11 (D): HA 4.610 4.610 4.630 -0.020 RESID 11 (D): C 176.100 176.100 175.966 0.134 RESID 11 (D): CA 54.300 54.300 54.016 0.284 RESID 11 (D): CB 40.800 40.800 41.257 -0.457 RESID 11 (D): H 8.200 8.200 7.759 0.441 RESID 12 (A): N 123.800 123.800 121.438 2.362 RESID 12 (A): HA 4.090 4.090 3.298 0.792 RESID 12 (A): C 177.800 177.800 176.834 0.966 RESID 12 (A): CA 52.500 52.500 52.791 -0.291 RESID 12 (A): CB 18.800 18.800 17.239 1.561 RESID 12 (A): H 8.070 8.070 7.790 0.280 RESID 13 (Q): N 118.500 118.500 116.782 1.718 RESID 13 (Q): HA 4.270 4.270 4.249 0.021 RESID 13 (Q): C 175.700 175.700 176.879 -1.179 RESID 13 (Q): CA 55.900 55.900 56.405 -0.505 RESID 13 (Q): CB 29.100 29.100 29.125 -0.025 RESID 13 (Q): H 8.230 8.230 8.129 0.101 RESID 14 (E): N 120.600 120.600 118.858 1.742 RESID 14 (E): HA 4.300 4.300 4.264 0.036 RESID 14 (E): C 175.800 175.800 176.467 -0.667 RESID 14 (E): CA 55.800 55.800 57.401 -1.601 RESID 14 (E): CB 29.900 29.900 29.794 0.105 RESID 14 (E): H 8.100 8.100 8.235 -0.135 RESID 15 (F): N 121.100 121.100 117.711 3.389 RESID 15 (F): HA 4.880 4.880 4.948 -0.068 RESID 15 (F): C 176.900 176.900 176.779 0.121 RESID 15 (F): CA 55.300 55.300 54.900 0.400 RESID 15 (F): CB 39.300 39.300 39.841 -0.541 RESID 15 (F): H 8.030 8.030 7.406 0.624 RESID 16 (S): N 119.400 119.400 115.757 3.643 RESID 16 (S): HA 4.850 4.850 4.395 0.455 RESID 16 (S): C 174.800 174.800 175.778 -0.978 RESID 16 (S): CA 57.000 57.000 57.824 -0.824 RESID 16 (S): CB 65.600 65.600 64.814 0.785 RESID 16 (S): H 9.530 9.530 8.567 0.963 RESID 17 (D): N 121.300 121.300 123.669 -2.369 RESID 17 (D): HA 4.550 4.550 4.456 0.094 RESID 17 (D): C 179.700 179.700 177.873 1.827 RESID 17 (D): CA 58.000 58.000 57.546 0.454 RESID 17 (D): CB 39.500 39.500 40.670 -1.171 RESID 17 (D): H 9.270 9.270 8.943 0.327 RESID 18 (V): N 120.600 120.600 119.185 1.415 RESID 18 (V): HA 3.680 3.680 3.916 -0.236 RESID 18 (V): C 176.900 176.900 177.224 -0.324 RESID 18 (V): CA 66.500 66.500 65.424 1.076 RESID 18 (V): CB 31.900 31.900 32.029 -0.129 RESID 18 (V): H 8.230 8.230 7.925 0.305 RESID 19 (E): N 121.000 121.000 119.737 1.263 RESID 19 (E): HA 3.740 3.740 4.096 -0.356 RESID 19 (E): C 178.600 178.600 178.885 -0.285 RESID 19 (E): CA 60.000 60.000 59.557 0.443 RESID 19 (E): CB 28.700 28.700 29.521 -0.821 RESID 19 (E): H 8.180 8.180 7.739 0.441 RESID 20 (R): N 118.100 118.100 118.066 0.034 RESID 20 (R): HA 4.300 4.300 4.463 -0.163 RESID 20 (R): C 178.700 178.700 178.363 0.337 RESID 20 (R): CA 59.100 59.100 58.781 0.319 RESID 20 (R): CB 29.700 29.700 29.934 -0.234 RESID 20 (R): H 8.920 8.920 8.702 0.218 RESID 21 (A): N 123.800 123.800 124.196 -0.396 RESID 21 (A): HA 4.420 4.420 4.162 0.258 RESID 21 (A): C 179.300 179.300 179.676 -0.376 RESID 21 (A): CA 55.200 55.200 55.041 0.160 RESID 21 (A): CB 17.900 17.900 18.224 -0.325 RESID 21 (A): H 8.060 8.060 7.848 0.212 RESID 22 (I): N 118.200 118.200 118.692 -0.492 RESID 22 (I): HA 3.720 3.720 3.787 -0.067 RESID 22 (I): C 177.500 177.500 178.246 -0.746 RESID 22 (I): CA 66.000 66.000 65.767 0.233 RESID 22 (I): CB 37.400 37.400 37.690 -0.290 RESID 22 (I): H 8.010 8.010 7.740 0.270 RESID 23 (E): N 120.100 120.100 120.098 0.002 RESID 23 (E): HA 3.960 3.960 4.082 -0.122 RESID 23 (E): C 178.000 178.000 179.075 -1.075 RESID 23 (E): CA 60.300 60.300 59.951 0.349 RESID 23 (E): CB 29.500 29.500 29.364 0.136 RESID 23 (E): H 8.450 8.450 7.765 0.685 RESID 24 (T): N 117.300 117.300 116.799 0.501 RESID 24 (T): HA 4.010 4.010 4.204 -0.194 RESID 24 (T): C 177.000 177.000 177.070 -0.070 RESID 24 (T): CA 67.100 67.100 66.832 0.268 RESID 24 (T): CB 68.200 68.200 68.474 -0.274 RESID 24 (T): H 8.720 8.720 8.146 0.574 RESID 25 (L): N 123.400 123.400 121.908 1.492 RESID 25 (L): HA 4.280 4.280 4.329 -0.049 RESID 25 (L): C 178.200 178.200 178.913 -0.713 RESID 25 (L): CA 59.300 59.300 57.994 1.306 RESID 25 (L): CB 41.700 41.700 41.556 0.144 RESID 25 (L): H 8.150 8.150 7.815 0.335 RESID 26 (I): N 119.500 119.500 120.394 -0.894 RESID 26 (I): HA 4.000 4.000 3.457 0.543 RESID 26 (I): C 177.900 177.900 178.883 -0.983 RESID 26 (I): CA 64.100 64.100 64.694 -0.594 RESID 26 (I): CB 37.300 37.300 36.816 0.484 RESID 26 (I): H 8.510 8.510 8.214 0.296 RESID 27 (K): N 120.500 120.500 118.763 1.737 RESID 27 (K): HA 4.150 4.150 4.115 0.035 RESID 27 (K): C 179.600 179.600 179.315 0.285 RESID 27 (K): CA 60.100 60.100 59.694 0.406 RESID 27 (K): CB 32.000 32.000 31.774 0.226 RESID 27 (K): H 9.000 9.000 8.611 0.389 RESID 28 (N): N 117.300 117.300 117.132 0.168 RESID 28 (N): HA 4.560 4.560 4.766 -0.206 RESID 28 (N): C 176.000 176.000 177.758 -1.758 RESID 28 (N): CA 57.700 57.700 56.069 1.631 RESID 28 (N): CB 40.300 40.300 38.816 1.484 RESID 28 (N): H 7.990 7.990 7.801 0.189 RESID 29 (F): N 119.100 119.100 122.543 -3.443 RESID 29 (F): HA 3.910 3.910 3.651 0.259 RESID 29 (F): C 176.200 176.200 176.707 -0.507 RESID 29 (F): CA 61.200 61.200 61.624 -0.424 RESID 29 (F): CB 38.600 38.600 38.696 -0.096 RESID 29 (F): H 7.990 7.990 8.129 -0.139 RESID 30 (H): N 114.700 114.700 115.656 -0.956 RESID 30 (H): HA 4.320 4.320 4.408 -0.088 RESID 30 (H): C 177.400 177.400 177.359 0.041 RESID 30 (H): CA 58.500 58.500 59.341 -0.841 RESID 30 (H): CB 29.600 29.600 29.695 -0.095 RESID 30 (H): H 8.180 8.180 7.582 0.598 RESID 31 (Q): N 118.500 118.500 117.044 1.456 RESID 31 (Q): HA 4.080 4.080 4.139 -0.059 RESID 31 (Q): C 176.600 176.600 177.141 -0.541 RESID 31 (Q): CA 57.800 57.800 58.242 -0.442 RESID 31 (Q): CB 28.400 28.400 29.239 -0.839 RESID 31 (Q): H 8.280 8.280 8.278 0.002 RESID 32 (Y): N 115.700 115.700 117.409 -1.709 RESID 32 (Y): HA 4.210 4.210 4.456 -0.246 RESID 32 (Y): C 174.800 174.800 176.216 -1.416 RESID 32 (Y): CA 59.700 59.700 59.458 0.242 RESID 32 (Y): CB 38.700 38.700 40.362 -1.662 RESID 32 (Y): H 7.410 7.410 7.629 -0.219 RESID 33 (S): N 114.000 114.000 116.003 -2.003 RESID 33 (S): HA 4.530 4.530 4.311 0.219 RESID 33 (S): C 175.000 175.000 174.320 0.680 RESID 33 (S): CA 57.200 57.200 60.055 -2.855 RESID 33 (S): CB 63.200 63.200 62.521 0.679 RESID 33 (S): H 7.260 7.260 7.916 -0.656 RESID 34 (V): N 126.600 126.600 125.260 1.340 RESID 34 (V): HA 4.010 4.010 4.163 -0.153 RESID 34 (V): C 177.800 177.800 176.540 1.260 RESID 34 (V): CA 64.400 64.400 63.068 1.332 RESID 34 (V): CB 32.100 32.100 32.628 -0.528 RESID 34 (V): H 8.490 8.490 8.814 -0.324 RESID 35 (E): N 122.100 122.100 119.640 2.460 RESID 35 (E): HA 4.250 4.250 4.410 -0.160 RESID 35 (E): C 177.800 177.800 177.564 0.236 RESID 35 (E): CA 57.500 57.500 56.408 1.092 RESID 35 (E): CB 29.800 29.800 31.374 -1.574 RESID 35 (E): H 8.980 8.980 8.519 0.461 RESID 36 (G): N 108.500 108.500 107.629 0.871 RESID 36 (G): C 175.000 175.000 175.789 -0.789 RESID 36 (G): CA 45.300 45.300 45.044 0.256 RESID 36 (G): H 8.490 8.490 7.846 0.644 RESID 37 (G): N 108.700 108.700 110.873 -2.173 RESID 37 (G): C 174.100 174.100 174.234 -0.134 RESID 37 (G): CA 45.800 45.800 44.795 1.005 RESID 37 (G): H 8.140 8.140 8.472 -0.332 RESID 38 (K): N 118.000 118.000 115.906 2.094 RESID 38 (K): HA 4.470 4.470 3.779 0.691 RESID 38 (K): C 176.000 176.000 176.404 -0.404 RESID 38 (K): CA 56.100 56.100 58.490 -2.390 RESID 38 (K): CB 32.700 32.700 31.391 1.309 RESID 38 (K): H 8.050 8.050 8.067 -0.017 RESID 39 (E): N 118.100 118.100 116.296 1.804 RESID 39 (E): HA 4.560 4.560 4.737 -0.177 RESID 39 (E): C 175.600 175.600 176.396 -0.796 RESID 39 (E): CA 56.800 56.800 57.185 -0.385 RESID 39 (E): CB 30.200 30.200 30.529 -0.329 RESID 39 (E): H 8.630 8.630 8.711 -0.081 RESID 40 (T): N 108.100 108.100 108.494 -0.394 RESID 40 (T): HA 5.160 5.160 5.405 -0.245 RESID 40 (T): C 173.400 173.400 172.891 0.509 RESID 40 (T): CA 59.300 59.300 59.174 0.126 RESID 40 (T): CB 72.100 72.100 71.969 0.131 RESID 40 (T): H 7.490 7.490 7.624 -0.134 RESID 41 (L): N 120.700 120.700 120.617 0.083 RESID 41 (L): HA 5.040 5.040 4.497 0.543 RESID 41 (L): C 177.000 177.000 175.753 1.247 RESID 41 (L): CA 53.300 53.300 53.253 0.047 RESID 41 (L): CB 45.300 45.300 45.515 -0.215 RESID 41 (L): H 8.660 8.660 8.252 0.408 RESID 42 (T): N 113.500 113.500 112.423 1.077 RESID 42 (T): HA 5.000 5.000 4.812 0.188 RESID 42 (T): C 174.100 174.100 173.326 0.774 RESID 42 (T): CA 59.800 59.800 59.317 0.483 RESID 42 (T): CB 68.100 68.100 70.762 -2.662 RESID 42 (T): H 9.130 9.130 8.010 1.120 RESID 43 (P): HA 4.150 4.150 4.144 0.006 RESID 43 (P): C 178.600 178.600 178.540 0.060 RESID 43 (P): CA 66.200 66.200 66.140 0.060 RESID 43 (P): CB 31.700 31.700 31.780 -0.080 RESID 44 (S): N 111.600 111.600 113.574 -1.974 RESID 44 (S): HA 4.170 4.170 4.195 -0.025 RESID 44 (S): C 176.200 176.200 176.376 -0.176 RESID 44 (S): CA 61.500 61.500 62.860 -1.360 RESID 44 (S): CB 62.200 62.200 62.986 -0.786 RESID 44 (S): H 8.090 8.090 7.926 0.164 RESID 45 (E): N 123.900 123.900 121.707 2.193 RESID 45 (E): HA 4.260 4.260 4.249 0.011 RESID 45 (E): C 179.000 179.000 178.511 0.489 RESID 45 (E): CA 59.100 59.100 58.421 0.679 RESID 45 (E): CB 29.700 29.700 29.337 0.364 RESID 45 (E): H 7.700 7.700 7.795 -0.095 RESID 46 (L): N 118.900 118.900 123.147 -4.247 RESID 46 (L): HA 4.080 4.080 4.008 0.072 RESID 46 (L): C 177.600 177.600 178.720 -1.120 RESID 46 (L): CA 57.300 57.300 57.928 -0.628 RESID 46 (L): CB 40.900 40.900 41.292 -0.392 RESID 46 (L): H 8.400 8.400 8.626 -0.226 RESID 47 (R): N 119.300 119.300 118.512 0.788 RESID 47 (R): HA 3.770 3.770 3.857 -0.087 RESID 47 (R): C 178.900 178.900 178.411 0.489 RESID 47 (R): CA 60.000 60.000 60.217 -0.217 RESID 47 (R): CB 29.000 29.000 29.889 -0.889 RESID 47 (R): H 8.260 8.260 8.259 0.001 RESID 48 (D): N 122.300 122.300 119.738 2.562 RESID 48 (D): HA 4.430 4.430 4.485 -0.055 RESID 48 (D): C 176.700 176.700 178.575 -1.875 RESID 48 (D): CA 57.500 57.500 57.713 -0.213 RESID 48 (D): CB 39.400 39.400 41.127 -1.727 RESID 48 (D): H 8.160 8.160 7.923 0.237 RESID 49 (L): N 122.600 122.600 118.700 3.900 RESID 49 (L): HA 3.170 3.170 3.752 -0.582 RESID 49 (L): C 179.100 179.100 178.277 0.823 RESID 49 (L): CA 59.000 59.000 57.763 1.237 RESID 49 (L): CB 41.300 41.300 41.108 0.192 RESID 49 (L): H 7.980 7.980 7.965 0.015 RESID 50 (V): N 118.200 118.200 120.820 -2.620 RESID 50 (V): HA 3.550 3.550 3.538 0.012 RESID 50 (V): C 178.800 178.800 178.100 0.700 RESID 50 (V): CA 66.400 66.400 67.325 -0.925 RESID 50 (V): CB 31.500 31.500 31.377 0.123 RESID 50 (V): H 8.390 8.390 7.965 0.425 RESID 51 (T): N 115.000 115.000 113.380 1.620 RESID 51 (T): HA 3.990 3.990 4.121 -0.131 RESID 51 (T): C 176.000 176.000 176.024 -0.024 RESID 51 (T): CA 65.800 65.800 64.807 0.993 RESID 51 (T): CB 68.900 68.900 68.533 0.367 RESID 51 (T): H 8.480 8.480 7.987 0.493 RESID 52 (Q): N 116.400 116.400 118.323 -1.923 RESID 52 (Q): HA 4.250 4.250 4.307 -0.057 RESID 52 (Q): C 178.300 178.300 176.952 1.348 RESID 52 (Q): CA 57.800 57.800 57.750 0.050 RESID 52 (Q): CB 28.500 28.500 29.935 -1.435 RESID 52 (Q): H 8.180 8.180 7.975 0.205 RESID 53 (Q): N 112.100 112.100 115.116 -3.016 RESID 53 (Q): HA 4.850 4.850 4.524 0.326 RESID 53 (Q): C 176.900 176.900 176.252 0.648 RESID 53 (Q): CA 55.000 55.000 55.891 -0.891 RESID 53 (Q): CB 28.400 28.400 31.177 -2.777 RESID 53 (Q): H 8.490 8.490 7.960 0.530 RESID 54 (L): N 119.800 119.800 121.016 -1.216 RESID 54 (L): HA 5.250 5.250 4.893 0.357 RESID 54 (L): C 176.900 176.900 175.081 1.819 RESID 54 (L): CA 53.900 53.900 52.464 1.437 RESID 54 (L): CB 42.100 42.100 41.935 0.165 RESID 54 (L): H 7.920 7.920 7.772 0.148 RESID 55 (P): HA 4.470 4.470 4.247 0.223 RESID 55 (P): C 178.300 178.300 177.389 0.911 RESID 55 (P): CA 65.300 65.300 65.107 0.193 RESID 55 (P): CB 30.700 30.700 31.885 -1.185 RESID 56 (H): N 116.500 116.500 116.404 0.096 RESID 56 (H): HA 4.590 4.590 4.566 0.024 RESID 56 (H): C 176.300 176.300 176.143 0.157 RESID 56 (H): CA 57.800 57.800 57.922 -0.122 RESID 56 (H): CB 28.300 28.300 29.555 -1.255 RESID 56 (H): H 9.770 9.770 8.267 1.503 RESID 57 (L): N 116.600 116.600 118.483 -1.883 RESID 57 (L): HA 4.330 4.330 4.352 -0.022 RESID 57 (L): C 176.400 176.400 176.213 0.187 RESID 57 (L): CA 55.400 55.400 55.814 -0.414 RESID 57 (L): CB 42.500 42.500 42.522 -0.022 RESID 57 (L): H 7.830 7.830 7.821 0.009 RESID 58 (M): N 118.000 118.000 119.610 -1.610 RESID 58 (M): HA 4.540 4.540 4.784 -0.244 RESID 58 (M): C 171.600 171.600 173.478 -1.878 RESID 58 (M): CA 53.500 53.500 52.839 0.661 RESID 58 (M): CB 32.700 32.700 33.650 -0.950 RESID 58 (M): H 7.970 7.970 7.778 0.192 RESID 59 (P): HA 4.450 4.450 4.583 -0.133 RESID 59 (P): C 177.400 177.400 178.138 -0.738 RESID 59 (P): CA 63.100 63.100 62.110 0.990 RESID 59 (P): CB 31.900 31.900 32.682 -0.782 RESID 60 (S): N 114.900 114.900 116.632 -1.732 RESID 60 (S): HA 4.340 4.340 4.013 0.327 RESID 60 (S): C 174.700 174.700 176.038 -1.338 RESID 60 (S): CA 59.100 59.100 60.608 -1.508 RESID 60 (S): CB 63.200 63.200 62.668 0.532 RESID 60 (S): H 8.360 8.360 8.852 -0.492 RESID 61 (N): N 120.800 120.800 119.977 0.823 RESID 61 (N): HA 4.810 4.810 4.503 0.307 RESID 61 (N): C 175.500 175.500 175.974 -0.474 RESID 61 (N): CA 53.000 53.000 55.361 -2.361 RESID 61 (N): CB 37.900 37.900 38.341 -0.441 RESID 61 (N): H 7.990 7.990 8.173 -0.183 RESID 62 (C): N 117.800 117.800 117.601 0.199 RESID 62 (C): HA 4.590 4.590 4.467 0.123 RESID 62 (C): C 175.300 175.300 174.665 0.635 RESID 62 (C): CA 59.200 59.200 59.715 -0.515 RESID 62 (C): CB 27.400 27.400 28.354 -0.954 RESID 62 (C): H 8.260 8.260 7.507 0.753 RESID 63 (G): N 111.300 111.300 109.886 1.414 RESID 63 (G): C 175.600 175.600 175.672 -0.072 RESID 63 (G): CA 46.300 46.300 45.063 1.237 RESID 63 (G): H 8.520 8.520 7.870 0.650 RESID 64 (L): N 122.400 122.400 121.219 1.181 RESID 64 (L): HA 4.050 4.050 4.098 -0.048 RESID 64 (L): C 177.900 177.900 178.044 -0.144 RESID 64 (L): CA 57.600 57.600 56.689 0.911 RESID 64 (L): CB 42.000 42.000 41.335 0.665 RESID 64 (L): H 7.910 7.910 8.300 -0.390 RESID 65 (E): N 117.900 117.900 119.640 -1.740 RESID 65 (E): HA 3.910 3.910 3.866 0.044 RESID 65 (E): C 179.100 179.100 178.200 0.900 RESID 65 (E): CA 60.000 60.000 58.773 1.226 RESID 65 (E): CB 28.400 28.400 28.275 0.125 RESID 65 (E): H 8.660 8.660 8.192 0.468 RESID 66 (E): N 120.000 120.000 120.220 -0.220 RESID 66 (E): HA 4.120 4.120 4.123 -0.003 RESID 66 (E): C 178.200 178.200 178.452 -0.252 RESID 66 (E): CA 59.100 59.100 58.478 0.622 RESID 66 (E): CB 29.100 29.100 29.325 -0.225 RESID 66 (E): H 8.220 8.220 7.946 0.274 RESID 67 (K): N 119.300 119.300 118.409 0.891 RESID 67 (K): HA 4.140 4.140 4.320 -0.180 RESID 67 (K): C 179.400 179.400 178.983 0.417 RESID 67 (K): CA 58.900 58.900 57.793 1.107 RESID 67 (K): CB 32.100 32.100 31.984 0.116 RESID 67 (K): H 7.780 7.780 7.773 0.007 RESID 68 (I): N 118.400 118.400 119.058 -0.658 RESID 68 (I): HA 3.720 3.720 3.784 -0.064 RESID 68 (I): C 177.800 177.800 177.352 0.448 RESID 68 (I): CA 64.500 64.500 64.226 0.274 RESID 68 (I): CB 37.300 37.300 37.609 -0.309 RESID 68 (I): H 8.230 8.230 7.386 0.844 RESID 69 (A): N 122.900 122.900 121.180 1.720 RESID 69 (A): HA 4.220 4.220 4.094 0.126 RESID 69 (A): C 179.600 179.600 178.516 1.084 RESID 69 (A): CA 54.400 54.400 54.435 -0.035 RESID 69 (A): CB 17.900 17.900 18.281 -0.381 RESID 69 (A): H 8.070 8.070 7.739 0.331 RESID 70 (N): N 115.400 115.400 115.970 -0.570 RESID 70 (N): HA 4.870 4.870 4.571 0.299 RESID 70 (N): C 176.500 176.500 177.042 -0.542 RESID 70 (N): CA 54.300 54.300 55.101 -0.801 RESID 70 (N): CB 38.700 38.700 39.001 -0.301 RESID 70 (N): H 7.880 7.880 7.850 0.030 RESID 71 (L): N 120.600 120.600 115.617 4.983 RESID 71 (L): HA 4.330 4.330 4.619 -0.289 RESID 71 (L): C 178.300 178.300 178.412 -0.112 RESID 71 (L): CA 56.300 56.300 55.336 0.964 RESID 71 (L): CB 42.300 42.300 41.261 1.039 RESID 71 (L): H 7.820 7.820 7.421 0.399 RESID 72 (G): N 106.800 106.800 108.543 -1.743 RESID 72 (G): C 174.400 174.400 174.991 -0.591 RESID 72 (G): CA 45.700 45.700 45.806 -0.106 RESID 72 (G): H 8.240 8.240 8.645 -0.405 RESID 73 (S): N 115.600 115.600 116.040 -0.440 RESID 73 (S): HA 4.570 4.570 4.377 0.193 RESID 73 (S): C 175.000 175.000 175.355 -0.355 RESID 73 (S): CA 58.900 58.900 58.910 -0.010 RESID 73 (S): CB 63.600 63.600 63.674 -0.074 RESID 73 (S): H 8.220 8.220 8.212 0.008 RESID 74 (C): N 119.300 119.300 121.131 -1.831 RESID 74 (C): HA 4.650 4.650 4.488 0.162 RESID 74 (C): C 174.500 174.500 174.458 0.042 RESID 74 (C): CA 58.700 58.700 59.334 -0.634 RESID 74 (C): CB 27.700 27.700 28.692 -0.992 RESID 74 (C): H 8.260 8.260 8.281 -0.021 RESID 75 (N): N 120.000 120.000 120.536 -0.536 RESID 75 (N): HA 4.840 4.840 4.723 0.117 RESID 75 (N): C 174.700 174.700 176.177 -1.477 RESID 75 (N): CA 53.800 53.800 54.486 -0.686 RESID 75 (N): CB 38.900 38.900 39.551 -0.651 RESID 75 (N): H 8.430 8.430 8.690 -0.260 RESID 76 (D): N 119.200 119.200 121.723 -2.523 RESID 76 (D): HA 4.670 4.670 4.551 0.119 RESID 76 (D): C 175.500 175.500 177.402 -1.902 RESID 76 (D): CA 54.400 54.400 55.826 -1.426 RESID 76 (D): CB 40.600 40.600 40.833 -0.233 RESID 76 (D): H 8.300 8.300 8.581 -0.281 RESID 77 (S): N 112.800 112.800 113.796 -0.996 RESID 77 (S): HA 4.260 4.260 4.525 -0.265 RESID 77 (S): C 173.300 173.300 174.365 -1.065 RESID 77 (S): CA 59.000 59.000 58.430 0.570 RESID 77 (S): CB 63.100 63.100 63.623 -0.524 RESID 77 (S): H 8.220 8.220 8.207 0.013 RESID 78 (K): N 120.600 120.600 118.813 1.787 RESID 78 (K): HA 4.560 4.560 3.965 0.595 RESID 78 (K): C 175.300 175.300 175.718 -0.418 RESID 78 (K): CA 55.600 55.600 59.022 -3.421 RESID 78 (K): CB 33.300 33.300 31.360 1.940 RESID 78 (K): H 7.930 7.930 7.681 0.249 RESID 79 (L): N 123.700 123.700 119.307 4.393 RESID 79 (L): HA 4.780 4.780 4.590 0.190 RESID 79 (L): C 176.100 176.100 175.000 1.100 RESID 79 (L): CA 54.200 54.200 53.767 0.433 RESID 79 (L): CB 42.000 42.000 46.145 -4.145 RESID 79 (L): H 9.020 9.020 7.967 1.053 RESID 80 (E): N 121.200 121.200 120.108 1.092 RESID 80 (E): HA 4.900 4.900 5.048 -0.148 RESID 80 (E): C 177.100 177.100 176.966 0.134 RESID 80 (E): CA 55.200 55.200 54.026 1.174 RESID 80 (E): CB 31.600 31.600 33.046 -1.446 RESID 80 (E): H 8.630 8.630 8.074 0.556 RESID 81 (F): N 123.500 123.500 121.768 1.732 RESID 81 (F): HA 3.530 3.530 3.477 0.053 RESID 81 (F): C 177.000 177.000 176.842 0.158 RESID 81 (F): CA 62.300 62.300 62.634 -0.334 RESID 81 (F): CB 38.500 38.500 38.886 -0.386 RESID 81 (F): H 9.360 9.360 8.924 0.436 RESID 82 (R): N 116.500 116.500 118.912 -2.412 RESID 82 (R): HA 4.040 4.040 4.016 0.024 RESID 82 (R): C 178.000 178.000 178.211 -0.211 RESID 82 (R): CA 59.200 59.200 58.945 0.255 RESID 82 (R): CB 29.200 29.200 29.326 -0.126 RESID 82 (R): H 8.940 8.940 8.540 0.400 RESID 83 (S): N 115.700 115.700 114.813 0.887 RESID 83 (S): HA 4.510 4.510 4.323 0.187 RESID 83 (S): C 175.800 175.800 176.739 -0.939 RESID 83 (S): CA 61.700 61.700 61.392 0.308 RESID 83 (S): CB 62.700 62.700 63.057 -0.357 RESID 83 (S): H 7.610 7.610 7.814 -0.204 RESID 84 (F): N 122.200 122.200 123.410 -1.210 RESID 84 (F): HA 4.220 4.220 4.242 -0.022 RESID 84 (F): C 175.000 175.000 176.377 -1.377 RESID 84 (F): CA 60.000 60.000 61.090 -1.091 RESID 84 (F): CB 39.200 39.200 39.413 -0.213 RESID 84 (F): H 7.490 7.490 7.703 -0.213 RESID 85 (W): N 120.700 120.700 120.308 0.392 RESID 85 (W): HA 3.760 3.760 4.103 -0.343 RESID 85 (W): CA 59.800 59.800 60.553 -0.753 RESID 85 (W): CB 29.200 29.200 29.682 -0.482 RESID 85 (W): H 8.770 8.770 8.698 0.072 RESID 86 (E): N 119.100 119.100 117.633 1.467 RESID 86 (E): HA 4.080 4.080 3.955 0.125 RESID 86 (E): C 179.100 179.100 179.036 0.064 RESID 86 (E): CA 59.300 59.300 59.339 -0.039 RESID 86 (E): CB 29.500 29.500 29.097 0.403 RESID 86 (E): H 8.150 8.150 8.405 -0.255 RESID 87 (L): N 120.800 120.800 120.010 0.790 RESID 87 (L): HA 4.050 4.050 3.973 0.077 RESID 87 (L): C 178.900 178.900 178.325 0.575 RESID 87 (L): CA 57.900 57.900 58.084 -0.184 RESID 87 (L): CB 41.300 41.300 41.842 -0.542 RESID 87 (L): H 7.600 7.600 7.474 0.126 RESID 88 (I): N 115.200 115.200 119.018 -3.818 RESID 88 (I): HA 3.580 3.580 3.556 0.024 RESID 88 (I): C 177.300 177.300 177.693 -0.393 RESID 88 (I): CA 63.000 63.000 64.535 -1.535 RESID 88 (I): CB 35.600 35.600 36.963 -1.363 RESID 88 (I): H 7.960 7.960 6.927 1.033 RESID 89 (G): N 108.100 108.100 107.318 0.782 RESID 89 (G): C 175.700 175.700 175.180 0.520 RESID 89 (G): CA 45.400 45.400 47.172 -1.772 RESID 89 (G): H 7.620 7.620 8.374 -0.754 RESID 90 (E): N 120.000 120.000 121.934 -1.934 RESID 90 (E): HA 3.960 3.960 4.193 -0.233 RESID 90 (E): C 179.100 179.100 179.010 0.090 RESID 90 (E): CA 58.200 58.200 58.007 0.193 RESID 90 (E): CB 28.800 28.800 29.446 -0.646 RESID 90 (E): H 7.410 7.410 7.513 -0.103 RESID 91 (A): N 122.400 122.400 123.575 -1.175 RESID 91 (A): HA 4.020 4.020 3.908 0.112 RESID 91 (A): C 178.700 178.700 178.726 -0.026 RESID 91 (A): CA 54.000 54.000 54.982 -0.982 RESID 91 (A): CB 18.000 18.000 18.302 -0.302 RESID 91 (A): H 7.610 7.610 8.284 -0.674 RESID 92 (A): N 118.000 118.000 116.929 1.071 RESID 92 (A): HA 3.670 3.670 4.480 -0.810 RESID 92 (A): C 177.900 177.900 177.832 0.068 RESID 92 (A): CA 53.900 53.900 53.330 0.570 RESID 92 (A): CB 17.900 17.900 18.411 -0.511 RESID 92 (A): H 7.740 7.740 7.870 -0.130 RESID 93 (K): N 114.600 114.600 116.495 -1.895 RESID 93 (K): HA 3.770 3.770 4.399 -0.629 RESID 93 (K): C 177.000 177.000 177.710 -0.710 RESID 93 (K): CA 57.500 57.500 56.825 0.675 RESID 93 (K): CB 31.800 31.800 32.587 -0.787 RESID 93 (K): H 7.200 7.200 7.773 -0.573 RESID 94 (S): N 113.000 113.000 114.846 -1.846 RESID 94 (S): HA 4.450 4.450 4.337 0.113 RESID 94 (S): C 174.500 174.500 175.068 -0.568 RESID 94 (S): CA 58.800 58.800 60.811 -2.011 RESID 94 (S): CB 63.900 63.900 64.282 -0.382 RESID 94 (S): H 7.530 7.530 7.791 -0.261 RESID 95 (V): N 122.100 122.100 120.548 1.552 RESID 95 (V): HA 3.940 3.940 4.251 -0.311 RESID 95 (V): C 175.400 175.400 173.614 1.786 RESID 95 (V): CA 63.200 63.200 61.136 2.064 RESID 95 (V): CB 31.500 31.500 33.060 -1.560 RESID 95 (V): H 7.440 7.440 7.943 -0.503 RESID 96 (K): N 126.300 126.300 126.685 -0.385 RESID 96 (K): HA 4.400 4.400 4.600 -0.200 RESID 96 (K): C 176.000 176.000 175.220 0.780 RESID 96 (K): CA 55.500 55.500 54.324 1.176 RESID 96 (K): CB 32.500 32.500 34.772 -2.272 RESID 96 (K): H 8.470 8.470 8.241 0.229 RESID 97 (L): N 123.400 123.400 122.677 0.723 RESID 97 (L): HA 4.410 4.410 4.310 0.100 RESID 97 (L): C 176.700 176.700 177.776 -1.076 RESID 97 (L): CA 54.400 54.400 55.241 -0.841 RESID 97 (L): CB 42.300 42.300 42.960 -0.660 RESID 97 (L): H 8.140 8.140 8.507 -0.367 RESID 98 (E): N 121.400 121.400 126.139 -4.739 RESID 98 (E): HA 4.340 4.340 4.329 0.011 RESID 98 (E): C 175.900 175.900 175.715 0.185 RESID 98 (E): CA 56.200 56.200 57.088 -0.888 RESID 98 (E): CB 30.100 30.100 28.236 1.863 RESID 98 (E): H 8.320 8.320 8.805 -0.485 RESID 99 (R): N 122.800 122.800 121.124 1.676 RESID 99 (R): HA 4.810 4.810 4.764 0.046 RESID 99 (R): C 173.900 173.900 174.202 -0.302 RESID 99 (R): CA 53.600 53.600 53.900 -0.300 RESID 99 (R): CB 29.900 29.900 31.733 -1.833 RESID 99 (R): H 8.280 8.280 8.023 0.257 RESID 100 (P): HA 4.520 4.520 4.441 0.079 RESID 100 (P): C 176.700 176.700 175.936 0.764 RESID 100 (P): CA 62.800 62.800 63.027 -0.227 RESID 100 (P): CB 31.700 31.700 32.269 -0.569 RESID 101 (V): N 120.500 120.500 120.657 -0.157 RESID 101 (V): HA 4.130 4.130 4.325 -0.195 RESID 101 (V): C 176.000 176.000 175.974 0.026 RESID 101 (V): CA 62.100 62.100 61.657 0.443 RESID 101 (V): CB 32.200 32.200 34.012 -1.812 RESID 101 (V): H 8.230 8.230 8.085 0.145 RESID 102 (R): N 124.600 124.600 129.195 -4.595 RESID 102 (R): HA 4.420 4.420 4.483 -0.063 RESID 102 (R): C 176.400 176.400 176.173 0.227 RESID 102 (R): CA 55.900 55.900 55.699 0.201 RESID 102 (R): CB 30.700 30.700 29.467 1.233 RESID 102 (R): H 8.390 8.390 8.815 -0.425 RESID 103 (G): N 110.400 110.400 110.827 -0.427 RESID 103 (G): C 172.900 172.900 174.168 -1.268 RESID 103 (G): CA 45.000 45.000 44.744 0.256 RESID 103 (G): H 8.400 8.400 8.437 -0.037 N HA C CA CB H RESID 6 (S): 2.994 0.288 0.861 0.157 1.259 0.263 RESID 7 (A): 2.731 0.111 0.196 0.225 -0.252 0.551 RESID 8 (N): -5.014 -0.044 0.163 -0.481 -2.311 -0.222 RESID 9 (A): -2.888 0.574 0.002 -0.392 0.987 -0.626 RESID 10 (E): 1.092 0.228 -0.398 -0.707 0.137 -0.210 RESID 11 (D): 2.322 -0.020 0.134 0.284 -0.457 0.441 RESID 12 (A): 2.362 0.792 0.966 -0.291 1.561 0.280 RESID 13 (Q): 1.718 0.021 -1.179 -0.505 -0.025 0.101 RESID 14 (E): 1.742 0.036 -0.667 -1.601 0.105 -0.135 RESID 15 (F): 3.389 -0.068 0.121 0.400 -0.541 0.624 RESID 16 (S): 3.643 0.455 -0.978 -0.824 0.785 0.963 RESID 17 (D): -2.369 0.094 1.827 0.454 -1.171 0.327 RESID 18 (V): 1.415 -0.236 -0.324 1.076 -0.129 0.305 RESID 19 (E): 1.263 -0.356 -0.285 0.443 -0.821 0.441 RESID 20 (R): 0.034 -0.163 0.337 0.319 -0.234 0.218 RESID 21 (A): -0.396 0.258 -0.376 0.160 -0.325 0.212 RESID 22 (I): -0.492 -0.067 -0.746 0.233 -0.290 0.270 RESID 23 (E): 0.002 -0.122 -1.075 0.349 0.136 0.685 RESID 24 (T): 0.501 -0.194 -0.070 0.268 -0.274 0.574 RESID 25 (L): 1.492 -0.049 -0.713 1.306 0.144 0.335 RESID 26 (I): -0.894 0.543 -0.983 -0.594 0.484 0.296 RESID 27 (K): 1.737 0.035 0.285 0.406 0.226 0.389 RESID 28 (N): 0.168 -0.206 -1.758 1.631 1.484 0.189 RESID 29 (F): -3.443 0.259 -0.507 -0.424 -0.096 -0.139 RESID 30 (H): -0.956 -0.088 0.041 -0.841 -0.095 0.598 RESID 31 (Q): 1.456 -0.059 -0.541 -0.442 -0.839 0.002 RESID 32 (Y): -1.709 -0.246 -1.416 0.242 -1.662 -0.219 RESID 33 (S): -2.003 0.219 0.680 -2.855 0.679 -0.656 RESID 34 (V): 1.340 -0.153 1.260 1.332 -0.528 -0.324 RESID 35 (E): 2.460 -0.160 0.236 1.092 -1.574 0.461 RESID 36 (G): 0.871 ----- -0.789 0.256 ----- 0.644 RESID 37 (G): -2.173 ----- -0.134 1.005 ----- -0.332 RESID 38 (K): 2.094 0.691 -0.404 -2.390 1.309 -0.017 RESID 39 (E): 1.804 -0.177 -0.796 -0.385 -0.329 -0.081 RESID 40 (T): -0.394 -0.245 0.509 0.126 0.131 -0.134 RESID 41 (L): 0.083 0.543 1.247 0.047 -0.215 0.408 RESID 42 (T): 1.077 0.188 0.774 0.483 -2.662 1.120 RESID 43 (P): ----- 0.006 0.060 0.060 -0.080 ----- RESID 44 (S): -1.974 -0.025 -0.176 -1.360 -0.786 0.164 RESID 45 (E): 2.193 0.011 0.489 0.679 0.364 -0.095 RESID 46 (L): -4.247 0.072 -1.120 -0.628 -0.392 -0.226 RESID 47 (R): 0.788 -0.087 0.489 -0.217 -0.889 0.001 RESID 48 (D): 2.562 -0.055 -1.875 -0.213 -1.727 0.237 RESID 49 (L): 3.900 -0.582 0.823 1.237 0.192 0.015 RESID 50 (V): -2.620 0.012 0.700 -0.925 0.123 0.425 RESID 51 (T): 1.620 -0.131 -0.024 0.993 0.367 0.493 RESID 52 (Q): -1.923 -0.057 1.348 0.050 -1.435 0.205 RESID 53 (Q): -3.016 0.326 0.648 -0.891 -2.777 0.530 RESID 54 (L): -1.216 0.357 1.819 1.437 0.165 0.148 RESID 55 (P): ----- 0.223 0.911 0.193 -1.185 ----- RESID 56 (H): 0.096 0.024 0.157 -0.122 -1.255 1.503 RESID 57 (L): -1.883 -0.022 0.187 -0.414 -0.022 0.009 RESID 58 (M): -1.610 -0.244 -1.878 0.661 -0.950 0.192 RESID 59 (P): ----- -0.133 -0.738 0.990 -0.782 ----- RESID 60 (S): -1.732 0.327 -1.338 -1.508 0.532 -0.492 RESID 61 (N): 0.823 0.307 -0.474 -2.361 -0.441 -0.183 RESID 62 (C): 0.199 0.123 0.635 -0.515 -0.954 0.753 RESID 63 (G): 1.414 ----- -0.072 1.237 ----- 0.650 RESID 64 (L): 1.181 -0.048 -0.144 0.911 0.665 -0.390 RESID 65 (E): -1.740 0.044 0.900 1.226 0.125 0.468 RESID 66 (E): -0.220 -0.003 -0.252 0.622 -0.225 0.274 RESID 67 (K): 0.891 -0.180 0.417 1.107 0.116 0.007 RESID 68 (I): -0.658 -0.064 0.448 0.274 -0.309 0.844 RESID 69 (A): 1.720 0.126 1.084 -0.035 -0.381 0.331 RESID 70 (N): -0.570 0.299 -0.542 -0.801 -0.301 0.030 RESID 71 (L): 4.983 -0.289 -0.112 0.964 1.039 0.399 RESID 72 (G): -1.743 ----- -0.591 -0.106 ----- -0.405 RESID 73 (S): -0.440 0.193 -0.355 -0.010 -0.074 0.008 RESID 74 (C): -1.831 0.162 0.042 -0.634 -0.992 -0.021 RESID 75 (N): -0.536 0.117 -1.477 -0.686 -0.651 -0.260 RESID 76 (D): -2.523 0.119 -1.902 -1.426 -0.233 -0.281 RESID 77 (S): -0.996 -0.265 -1.065 0.570 -0.524 0.013 RESID 78 (K): 1.787 0.595 -0.418 -3.421 1.940 0.249 RESID 79 (L): 4.393 0.190 1.100 0.433 -4.145 1.053 RESID 80 (E): 1.092 -0.148 0.134 1.174 -1.446 0.556 RESID 81 (F): 1.732 0.053 0.158 -0.334 -0.386 0.436 RESID 82 (R): -2.412 0.024 -0.211 0.255 -0.126 0.400 RESID 83 (S): 0.887 0.187 -0.939 0.308 -0.357 -0.204 RESID 84 (F): -1.210 -0.022 -1.377 -1.091 -0.213 -0.213 RESID 85 (W): 0.392 -0.343 ----- -0.753 -0.482 0.072 RESID 86 (E): 1.467 0.125 0.064 -0.039 0.403 -0.255 RESID 87 (L): 0.790 0.077 0.575 -0.184 -0.542 0.126 RESID 88 (I): -3.818 0.024 -0.393 -1.535 -1.363 1.033 RESID 89 (G): 0.782 ----- 0.520 -1.772 ----- -0.754 RESID 90 (E): -1.934 -0.233 0.090 0.193 -0.646 -0.103 RESID 91 (A): -1.175 0.112 -0.026 -0.982 -0.302 -0.674 RESID 92 (A): 1.071 -0.810 0.068 0.570 -0.511 -0.130 RESID 93 (K): -1.895 -0.629 -0.710 0.675 -0.787 -0.573 RESID 94 (S): -1.846 0.113 -0.568 -2.011 -0.382 -0.261 RESID 95 (V): 1.552 -0.311 1.786 2.064 -1.560 -0.503 RESID 96 (K): -0.385 -0.200 0.780 1.176 -2.272 0.229 RESID 97 (L): 0.723 0.100 -1.076 -0.841 -0.660 -0.367 RESID 98 (E): -4.739 0.011 0.185 -0.888 1.863 -0.485 RESID 99 (R): 1.676 0.046 -0.302 -0.300 -1.833 0.257 RESID 100 (P): ----- 0.079 0.764 -0.227 -0.569 ----- RESID 101 (V): -0.157 -0.195 0.026 0.443 -1.812 0.145 RESID 102 (R): -4.595 -0.063 0.227 0.201 1.233 -0.425 RESID 103 (G): -0.427 ----- -1.268 0.256 ----- -0.037 DATA CS_STAT_INFO N RMS: 2.070 ppm Count: 95 Average Difference: -0.043 +/- 2.081 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 95 Average Difference: -0.001 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 98 Average Difference: 0.110 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 99 Average Difference: 0.080 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 93 Average Difference: 0.362 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 95 Average Difference: -0.131 +/- 0.431 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 122.462 1.638 RESID 5 (R): HA 4.050 4.050 4.563 -0.513 RESID 5 (R): C 173.800 173.800 175.070 -1.270 RESID 5 (R): CA 56.000 56.000 55.612 0.388 RESID 5 (R): CB 30.700 30.700 29.541 1.159 RESID 5 (R): H 8.570 8.570 8.506 0.064 RESID 6 (S): N 117.500 117.500 118.374 -0.874 RESID 6 (S): HA 4.510 4.510 4.328 0.182 RESID 6 (S): C 174.100 174.100 174.427 -0.327 RESID 6 (S): CA 58.000 58.000 58.970 -0.970 RESID 6 (S): CB 63.700 63.700 63.778 -0.078 RESID 6 (S): H 8.370 8.370 8.235 0.135 RESID 7 (A): N 125.900 125.900 128.496 -2.596 RESID 7 (A): HA 4.400 4.400 4.509 -0.109 RESID 7 (A): C 177.200 177.200 176.611 0.589 RESID 7 (A): CA 52.600 52.600 52.014 0.586 RESID 7 (A): CB 19.000 19.000 19.132 -0.132 RESID 7 (A): H 8.410 8.410 8.438 -0.028 RESID 8 (N): N 117.400 117.400 123.574 -6.174 RESID 8 (N): HA 4.770 4.770 4.726 0.044 RESID 8 (N): C 174.900 174.900 175.224 -0.324 RESID 8 (N): CA 52.900 52.900 52.778 0.122 RESID 8 (N): CB 38.800 38.800 39.868 -1.068 RESID 8 (N): H 8.360 8.360 8.181 0.179 RESID 9 (A): N 124.400 124.400 121.600 2.800 RESID 9 (A): HA 4.350 4.350 4.260 0.090 RESID 9 (A): C 177.800 177.800 178.161 -0.361 RESID 9 (A): CA 52.700 52.700 54.230 -1.530 RESID 9 (A): CB 18.900 18.900 18.782 0.118 RESID 9 (A): H 8.270 8.270 8.500 -0.230 RESID 10 (E): N 119.300 119.300 116.083 3.217 RESID 10 (E): HA 4.310 4.310 4.134 0.176 RESID 10 (E): C 176.400 176.400 177.041 -0.641 RESID 10 (E): CA 56.900 56.900 58.509 -1.609 RESID 10 (E): CB 29.600 29.600 29.238 0.362 RESID 10 (E): H 8.470 8.470 8.560 -0.090 RESID 11 (D): N 120.600 120.600 116.645 3.955 RESID 11 (D): HA 4.610 4.610 4.663 -0.053 RESID 11 (D): C 176.100 176.100 176.323 -0.223 RESID 11 (D): CA 54.300 54.300 54.315 -0.015 RESID 11 (D): CB 40.800 40.800 43.959 -3.159 RESID 11 (D): H 8.200 8.200 7.646 0.554 RESID 12 (A): N 123.800 123.800 122.864 0.936 RESID 12 (A): HA 4.090 4.090 3.596 0.494 RESID 12 (A): C 177.800 177.800 176.797 1.003 RESID 12 (A): CA 52.500 52.500 53.072 -0.572 RESID 12 (A): CB 18.800 18.800 18.031 0.769 RESID 12 (A): H 8.070 8.070 8.226 -0.156 RESID 13 (Q): N 118.500 118.500 115.808 2.692 RESID 13 (Q): HA 4.270 4.270 3.821 0.449 RESID 13 (Q): C 175.700 175.700 175.870 -0.170 RESID 13 (Q): CA 55.900 55.900 56.713 -0.813 RESID 13 (Q): CB 29.100 29.100 26.385 2.715 RESID 13 (Q): H 8.230 8.230 8.625 -0.395 RESID 14 (E): N 120.600 120.600 117.618 2.982 RESID 14 (E): HA 4.300 4.300 4.278 0.022 RESID 14 (E): C 175.800 175.800 176.453 -0.653 RESID 14 (E): CA 55.800 55.800 56.775 -0.975 RESID 14 (E): CB 29.900 29.900 30.415 -0.515 RESID 14 (E): H 8.100 8.100 8.621 -0.521 RESID 15 (F): N 121.100 121.100 118.554 2.546 RESID 15 (F): HA 4.880 4.880 4.608 0.272 RESID 15 (F): C 176.900 176.900 176.737 0.163 RESID 15 (F): CA 55.300 55.300 55.810 -0.510 RESID 15 (F): CB 39.300 39.300 39.376 -0.076 RESID 15 (F): H 8.030 8.030 7.949 0.081 RESID 16 (S): N 119.400 119.400 117.086 2.314 RESID 16 (S): HA 4.850 4.850 4.367 0.483 RESID 16 (S): C 174.800 174.800 175.221 -0.421 RESID 16 (S): CA 57.000 57.000 59.240 -2.240 RESID 16 (S): CB 65.600 65.600 63.886 1.714 RESID 16 (S): H 9.530 9.530 9.329 0.201 RESID 17 (D): N 121.300 121.300 122.827 -1.527 RESID 17 (D): HA 4.550 4.550 4.420 0.130 RESID 17 (D): C 179.700 179.700 178.642 1.058 RESID 17 (D): CA 58.000 58.000 57.740 0.260 RESID 17 (D): CB 39.500 39.500 40.663 -1.163 RESID 17 (D): H 9.270 9.270 8.927 0.343 RESID 18 (V): N 120.600 120.600 118.791 1.809 RESID 18 (V): HA 3.680 3.680 3.935 -0.255 RESID 18 (V): C 176.900 176.900 177.055 -0.155 RESID 18 (V): CA 66.500 66.500 64.493 2.007 RESID 18 (V): CB 31.900 31.900 31.993 -0.093 RESID 18 (V): H 8.230 8.230 7.948 0.282 RESID 19 (E): N 121.000 121.000 120.145 0.855 RESID 19 (E): HA 3.740 3.740 4.174 -0.434 RESID 19 (E): C 178.600 178.600 178.875 -0.275 RESID 19 (E): CA 60.000 60.000 59.179 0.821 RESID 19 (E): CB 28.700 28.700 29.675 -0.975 RESID 19 (E): H 8.180 8.180 7.696 0.484 RESID 20 (R): N 118.100 118.100 118.481 -0.381 RESID 20 (R): HA 4.300 4.300 4.624 -0.324 RESID 20 (R): C 178.700 178.700 178.069 0.631 RESID 20 (R): CA 59.100 59.100 58.832 0.268 RESID 20 (R): CB 29.700 29.700 29.970 -0.270 RESID 20 (R): H 8.920 8.920 8.807 0.113 RESID 21 (A): N 123.800 123.800 122.776 1.024 RESID 21 (A): HA 4.420 4.420 4.209 0.211 RESID 21 (A): C 179.300 179.300 179.477 -0.177 RESID 21 (A): CA 55.200 55.200 54.929 0.271 RESID 21 (A): CB 17.900 17.900 18.078 -0.179 RESID 21 (A): H 8.060 8.060 7.737 0.323 RESID 22 (I): N 118.200 118.200 118.792 -0.592 RESID 22 (I): HA 3.720 3.720 3.725 -0.005 RESID 22 (I): C 177.500 177.500 178.247 -0.747 RESID 22 (I): CA 66.000 66.000 65.284 0.716 RESID 22 (I): CB 37.400 37.400 37.785 -0.385 RESID 22 (I): H 8.010 8.010 7.535 0.475 RESID 23 (E): N 120.100 120.100 119.849 0.251 RESID 23 (E): HA 3.960 3.960 4.075 -0.115 RESID 23 (E): C 178.000 178.000 179.343 -1.343 RESID 23 (E): CA 60.300 60.300 59.983 0.317 RESID 23 (E): CB 29.500 29.500 29.413 0.087 RESID 23 (E): H 8.450 8.450 7.960 0.490 RESID 24 (T): N 117.300 117.300 116.578 0.722 RESID 24 (T): HA 4.010 4.010 4.122 -0.112 RESID 24 (T): C 177.000 177.000 176.632 0.368 RESID 24 (T): CA 67.100 67.100 67.177 -0.077 RESID 24 (T): CB 68.200 68.200 69.054 -0.854 RESID 24 (T): H 8.720 8.720 7.953 0.767 RESID 25 (L): N 123.400 123.400 120.166 3.234 RESID 25 (L): HA 4.280 4.280 4.500 -0.220 RESID 25 (L): C 178.200 178.200 178.061 0.139 RESID 25 (L): CA 59.300 59.300 57.934 1.367 RESID 25 (L): CB 41.700 41.700 41.888 -0.188 RESID 25 (L): H 8.150 8.150 7.906 0.244 RESID 26 (I): N 119.500 119.500 119.837 -0.337 RESID 26 (I): HA 4.000 4.000 4.065 -0.065 RESID 26 (I): C 177.900 177.900 178.285 -0.385 RESID 26 (I): CA 64.100 64.100 63.394 0.706 RESID 26 (I): CB 37.300 37.300 38.278 -0.978 RESID 26 (I): H 8.510 8.510 8.298 0.212 RESID 27 (K): N 120.500 120.500 120.575 -0.075 RESID 27 (K): HA 4.150 4.150 4.210 -0.060 RESID 27 (K): C 179.600 179.600 178.881 0.719 RESID 27 (K): CA 60.100 60.100 59.492 0.608 RESID 27 (K): CB 32.000 32.000 31.434 0.566 RESID 27 (K): H 9.000 9.000 8.689 0.311 RESID 28 (N): N 117.300 117.300 117.435 -0.135 RESID 28 (N): HA 4.560 4.560 4.692 -0.132 RESID 28 (N): C 176.000 176.000 177.358 -1.358 RESID 28 (N): CA 57.700 57.700 56.218 1.482 RESID 28 (N): CB 40.300 40.300 38.627 1.673 RESID 28 (N): H 7.990 7.990 7.802 0.188 RESID 29 (F): N 119.100 119.100 121.771 -2.671 RESID 29 (F): HA 3.910 3.910 3.434 0.476 RESID 29 (F): C 176.200 176.200 177.377 -1.177 RESID 29 (F): CA 61.200 61.200 61.516 -0.316 RESID 29 (F): CB 38.600 38.600 38.559 0.041 RESID 29 (F): H 7.990 7.990 8.203 -0.213 RESID 30 (H): N 114.700 114.700 117.343 -2.643 RESID 30 (H): HA 4.320 4.320 4.424 -0.104 RESID 30 (H): C 177.400 177.400 176.610 0.790 RESID 30 (H): CA 58.500 58.500 58.978 -0.478 RESID 30 (H): CB 29.600 29.600 29.613 -0.013 RESID 30 (H): H 8.180 8.180 7.545 0.635 RESID 31 (Q): N 118.500 118.500 116.784 1.716 RESID 31 (Q): HA 4.080 4.080 4.139 -0.059 RESID 31 (Q): C 176.600 176.600 176.624 -0.024 RESID 31 (Q): CA 57.800 57.800 57.372 0.428 RESID 31 (Q): CB 28.400 28.400 29.287 -0.887 RESID 31 (Q): H 8.280 8.280 8.380 -0.100 RESID 32 (Y): N 115.700 115.700 117.320 -1.620 RESID 32 (Y): HA 4.210 4.210 4.543 -0.333 RESID 32 (Y): C 174.800 174.800 176.706 -1.906 RESID 32 (Y): CA 59.700 59.700 58.125 1.575 RESID 32 (Y): CB 38.700 38.700 40.278 -1.578 RESID 32 (Y): H 7.410 7.410 7.467 -0.057 RESID 33 (S): N 114.000 114.000 117.353 -3.353 RESID 33 (S): HA 4.530 4.530 4.464 0.066 RESID 33 (S): C 175.000 175.000 175.169 -0.169 RESID 33 (S): CA 57.200 57.200 59.132 -1.932 RESID 33 (S): CB 63.200 63.200 60.816 2.384 RESID 33 (S): H 7.260 7.260 8.215 -0.955 RESID 34 (V): N 126.600 126.600 115.057 11.543 RESID 34 (V): HA 4.010 4.010 4.056 -0.046 RESID 34 (V): C 177.800 177.800 176.513 1.287 RESID 34 (V): CA 64.400 64.400 63.858 0.542 RESID 34 (V): CB 32.100 32.100 31.753 0.347 RESID 34 (V): H 8.490 8.490 7.732 0.758 RESID 35 (E): N 122.100 122.100 119.605 2.495 RESID 35 (E): HA 4.250 4.250 4.471 -0.221 RESID 35 (E): C 177.800 177.800 177.760 0.040 RESID 35 (E): CA 57.500 57.500 56.441 1.059 RESID 35 (E): CB 29.800 29.800 30.882 -1.082 RESID 35 (E): H 8.980 8.980 8.844 0.136 RESID 36 (G): N 108.500 108.500 107.023 1.477 RESID 36 (G): C 175.000 175.000 175.084 -0.084 RESID 36 (G): CA 45.300 45.300 45.555 -0.255 RESID 36 (G): H 8.490 8.490 8.215 0.275 RESID 37 (G): N 108.700 108.700 107.219 1.481 RESID 37 (G): C 174.100 174.100 174.893 -0.793 RESID 37 (G): CA 45.800 45.800 45.153 0.647 RESID 37 (G): H 8.140 8.140 7.802 0.338 RESID 38 (K): N 118.000 118.000 114.433 3.567 RESID 38 (K): HA 4.470 4.470 3.814 0.656 RESID 38 (K): C 176.000 176.000 176.100 -0.100 RESID 38 (K): CA 56.100 56.100 58.219 -2.119 RESID 38 (K): CB 32.700 32.700 31.199 1.501 RESID 38 (K): H 8.050 8.050 7.855 0.195 RESID 39 (E): N 118.100 118.100 115.752 2.348 RESID 39 (E): HA 4.560 4.560 4.592 -0.032 RESID 39 (E): C 175.600 175.600 176.617 -1.017 RESID 39 (E): CA 56.800 56.800 57.064 -0.264 RESID 39 (E): CB 30.200 30.200 31.206 -1.006 RESID 39 (E): H 8.630 8.630 8.238 0.392 RESID 40 (T): N 108.100 108.100 111.877 -3.777 RESID 40 (T): HA 5.160 5.160 4.839 0.321 RESID 40 (T): C 173.400 173.400 173.403 -0.003 RESID 40 (T): CA 59.300 59.300 59.866 -0.566 RESID 40 (T): CB 72.100 72.100 72.064 0.035 RESID 40 (T): H 7.490 7.490 7.731 -0.241 RESID 41 (L): N 120.700 120.700 121.245 -0.545 RESID 41 (L): HA 5.040 5.040 4.843 0.197 RESID 41 (L): C 177.000 177.000 175.270 1.730 RESID 41 (L): CA 53.300 53.300 53.965 -0.665 RESID 41 (L): CB 45.300 45.300 45.635 -0.335 RESID 41 (L): H 8.660 8.660 8.424 0.236 RESID 42 (T): N 113.500 113.500 120.435 -6.935 RESID 42 (T): HA 5.000 5.000 4.881 0.119 RESID 42 (T): C 174.100 174.100 174.201 -0.101 RESID 42 (T): CA 59.800 59.800 58.829 0.971 RESID 42 (T): CB 68.100 68.100 70.673 -2.573 RESID 42 (T): H 9.130 9.130 8.990 0.140 RESID 43 (P): HA 4.150 4.150 4.136 0.014 RESID 43 (P): C 178.600 178.600 178.464 0.136 RESID 43 (P): CA 66.200 66.200 65.933 0.267 RESID 43 (P): CB 31.700 31.700 31.713 -0.013 RESID 44 (S): N 111.600 111.600 112.830 -1.230 RESID 44 (S): HA 4.170 4.170 4.187 -0.017 RESID 44 (S): C 176.200 176.200 176.704 -0.504 RESID 44 (S): CA 61.500 61.500 61.964 -0.464 RESID 44 (S): CB 62.200 62.200 62.953 -0.753 RESID 44 (S): H 8.090 8.090 7.950 0.140 RESID 45 (E): N 123.900 123.900 120.909 2.991 RESID 45 (E): HA 4.260 4.260 4.376 -0.116 RESID 45 (E): C 179.000 179.000 178.461 0.539 RESID 45 (E): CA 59.100 59.100 58.114 0.986 RESID 45 (E): CB 29.700 29.700 29.748 -0.048 RESID 45 (E): H 7.700 7.700 7.790 -0.090 RESID 46 (L): N 118.900 118.900 123.124 -4.224 RESID 46 (L): HA 4.080 4.080 4.051 0.029 RESID 46 (L): C 177.600 177.600 178.686 -1.086 RESID 46 (L): CA 57.300 57.300 58.171 -0.871 RESID 46 (L): CB 40.900 40.900 41.632 -0.732 RESID 46 (L): H 8.400 8.400 8.214 0.186 RESID 47 (R): N 119.300 119.300 116.655 2.645 RESID 47 (R): HA 3.770 3.770 3.976 -0.206 RESID 47 (R): C 178.900 178.900 178.336 0.564 RESID 47 (R): CA 60.000 60.000 59.218 0.782 RESID 47 (R): CB 29.000 29.000 29.423 -0.423 RESID 47 (R): H 8.260 8.260 8.057 0.203 RESID 48 (D): N 122.300 122.300 121.161 1.139 RESID 48 (D): HA 4.430 4.430 4.442 -0.012 RESID 48 (D): C 176.700 176.700 178.268 -1.568 RESID 48 (D): CA 57.500 57.500 57.494 0.006 RESID 48 (D): CB 39.400 39.400 41.191 -1.791 RESID 48 (D): H 8.160 8.160 7.560 0.600 RESID 49 (L): N 122.600 122.600 117.540 5.060 RESID 49 (L): HA 3.170 3.170 3.959 -0.789 RESID 49 (L): C 179.100 179.100 178.835 0.265 RESID 49 (L): CA 59.000 59.000 57.386 1.614 RESID 49 (L): CB 41.300 41.300 41.006 0.294 RESID 49 (L): H 7.980 7.980 7.852 0.128 RESID 50 (V): N 118.200 118.200 121.477 -3.277 RESID 50 (V): HA 3.550 3.550 3.641 -0.091 RESID 50 (V): C 178.800 178.800 178.252 0.548 RESID 50 (V): CA 66.400 66.400 67.103 -0.703 RESID 50 (V): CB 31.500 31.500 31.226 0.274 RESID 50 (V): H 8.390 8.390 7.541 0.849 RESID 51 (T): N 115.000 115.000 113.800 1.200 RESID 51 (T): HA 3.990 3.990 4.142 -0.152 RESID 51 (T): C 176.000 176.000 176.245 -0.245 RESID 51 (T): CA 65.800 65.800 64.956 0.845 RESID 51 (T): CB 68.900 68.900 68.645 0.255 RESID 51 (T): H 8.480 8.480 8.194 0.286 RESID 52 (Q): N 116.400 116.400 119.667 -3.267 RESID 52 (Q): HA 4.250 4.250 4.300 -0.050 RESID 52 (Q): C 178.300 178.300 177.679 0.621 RESID 52 (Q): CA 57.800 57.800 58.076 -0.276 RESID 52 (Q): CB 28.500 28.500 29.129 -0.629 RESID 52 (Q): H 8.180 8.180 8.124 0.056 RESID 53 (Q): N 112.100 112.100 115.219 -3.119 RESID 53 (Q): HA 4.850 4.850 4.477 0.373 RESID 53 (Q): C 176.900 176.900 176.715 0.185 RESID 53 (Q): CA 55.000 55.000 56.603 -1.603 RESID 53 (Q): CB 28.400 28.400 30.378 -1.978 RESID 53 (Q): H 8.490 8.490 7.946 0.544 RESID 54 (L): N 119.800 119.800 119.902 -0.102 RESID 54 (L): HA 5.250 5.250 4.909 0.341 RESID 54 (L): C 176.900 176.900 175.000 1.900 RESID 54 (L): CA 53.900 53.900 52.451 1.449 RESID 54 (L): CB 42.100 42.100 41.638 0.462 RESID 54 (L): H 7.920 7.920 7.605 0.315 RESID 55 (P): HA 4.470 4.470 4.284 0.186 RESID 55 (P): C 178.300 178.300 177.290 1.010 RESID 55 (P): CA 65.300 65.300 64.716 0.584 RESID 55 (P): CB 30.700 30.700 31.672 -0.972 RESID 56 (H): N 116.500 116.500 117.234 -0.734 RESID 56 (H): HA 4.590 4.590 4.647 -0.057 RESID 56 (H): C 176.300 176.300 176.014 0.286 RESID 56 (H): CA 57.800 57.800 57.652 0.148 RESID 56 (H): CB 28.300 28.300 29.615 -1.315 RESID 56 (H): H 9.770 9.770 8.251 1.519 RESID 57 (L): N 116.600 116.600 118.164 -1.564 RESID 57 (L): HA 4.330 4.330 4.398 -0.068 RESID 57 (L): C 176.400 176.400 176.046 0.354 RESID 57 (L): CA 55.400 55.400 55.490 -0.090 RESID 57 (L): CB 42.500 42.500 42.829 -0.329 RESID 57 (L): H 7.830 7.830 8.060 -0.230 RESID 58 (M): N 118.000 118.000 117.520 0.480 RESID 58 (M): HA 4.540 4.540 4.884 -0.344 RESID 58 (M): C 171.600 171.600 173.286 -1.686 RESID 58 (M): CA 53.500 53.500 51.535 1.965 RESID 58 (M): CB 32.700 32.700 32.388 0.312 RESID 58 (M): H 7.970 7.970 7.836 0.134 RESID 59 (P): HA 4.450 4.450 4.560 -0.110 RESID 59 (P): C 177.400 177.400 178.177 -0.777 RESID 59 (P): CA 63.100 63.100 62.399 0.701 RESID 59 (P): CB 31.900 31.900 32.692 -0.792 RESID 60 (S): N 114.900 114.900 116.842 -1.942 RESID 60 (S): HA 4.340 4.340 4.036 0.304 RESID 60 (S): C 174.700 174.700 176.152 -1.452 RESID 60 (S): CA 59.100 59.100 61.898 -2.799 RESID 60 (S): CB 63.200 63.200 62.890 0.310 RESID 60 (S): H 8.360 8.360 8.934 -0.574 RESID 61 (N): N 120.800 120.800 118.750 2.050 RESID 61 (N): HA 4.810 4.810 4.568 0.242 RESID 61 (N): C 175.500 175.500 175.932 -0.432 RESID 61 (N): CA 53.000 53.000 54.688 -1.688 RESID 61 (N): CB 37.900 37.900 38.150 -0.250 RESID 61 (N): H 7.990 7.990 8.203 -0.213 RESID 62 (C): N 117.800 117.800 116.953 0.847 RESID 62 (C): HA 4.590 4.590 4.380 0.210 RESID 62 (C): C 175.300 175.300 175.262 0.038 RESID 62 (C): CA 59.200 59.200 60.133 -0.933 RESID 62 (C): CB 27.400 27.400 28.647 -1.247 RESID 62 (C): H 8.260 8.260 7.630 0.630 RESID 63 (G): N 111.300 111.300 110.339 0.961 RESID 63 (G): C 175.600 175.600 174.951 0.649 RESID 63 (G): CA 46.300 46.300 45.047 1.254 RESID 63 (G): H 8.520 8.520 7.920 0.600 RESID 64 (L): N 122.400 122.400 119.349 3.051 RESID 64 (L): HA 4.050 4.050 4.234 -0.184 RESID 64 (L): C 177.900 177.900 178.029 -0.129 RESID 64 (L): CA 57.600 57.600 56.061 1.539 RESID 64 (L): CB 42.000 42.000 41.292 0.708 RESID 64 (L): H 7.910 7.910 7.950 -0.040 RESID 65 (E): N 117.900 117.900 120.313 -2.413 RESID 65 (E): HA 3.910 3.910 3.924 -0.014 RESID 65 (E): C 179.100 179.100 177.885 1.215 RESID 65 (E): CA 60.000 60.000 58.761 1.239 RESID 65 (E): CB 28.400 28.400 28.303 0.097 RESID 65 (E): H 8.660 8.660 8.189 0.471 RESID 66 (E): N 120.000 120.000 120.112 -0.112 RESID 66 (E): HA 4.120 4.120 4.067 0.053 RESID 66 (E): C 178.200 178.200 178.592 -0.392 RESID 66 (E): CA 59.100 59.100 58.685 0.415 RESID 66 (E): CB 29.100 29.100 29.505 -0.405 RESID 66 (E): H 8.220 8.220 7.920 0.300 RESID 67 (K): N 119.300 119.300 118.473 0.827 RESID 67 (K): HA 4.140 4.140 4.076 0.064 RESID 67 (K): C 179.400 179.400 178.787 0.613 RESID 67 (K): CA 58.900 58.900 58.495 0.405 RESID 67 (K): CB 32.100 32.100 32.015 0.085 RESID 67 (K): H 7.780 7.780 7.512 0.268 RESID 68 (I): N 118.400 118.400 119.805 -1.405 RESID 68 (I): HA 3.720 3.720 3.795 -0.075 RESID 68 (I): C 177.800 177.800 177.676 0.124 RESID 68 (I): CA 64.500 64.500 64.574 -0.074 RESID 68 (I): CB 37.300 37.300 37.643 -0.343 RESID 68 (I): H 8.230 8.230 7.306 0.924 RESID 69 (A): N 122.900 122.900 119.599 3.301 RESID 69 (A): HA 4.220 4.220 4.080 0.140 RESID 69 (A): C 179.600 179.600 177.992 1.608 RESID 69 (A): CA 54.400 54.400 54.572 -0.172 RESID 69 (A): CB 17.900 17.900 18.363 -0.463 RESID 69 (A): H 8.070 8.070 8.139 -0.069 RESID 70 (N): N 115.400 115.400 115.881 -0.481 RESID 70 (N): HA 4.870 4.870 4.679 0.191 RESID 70 (N): C 176.500 176.500 176.973 -0.473 RESID 70 (N): CA 54.300 54.300 54.991 -0.691 RESID 70 (N): CB 38.700 38.700 39.691 -0.991 RESID 70 (N): H 7.880 7.880 7.642 0.238 RESID 71 (L): N 120.600 120.600 115.769 4.831 RESID 71 (L): HA 4.330 4.330 4.623 -0.293 RESID 71 (L): C 178.300 178.300 177.805 0.495 RESID 71 (L): CA 56.300 56.300 55.267 1.033 RESID 71 (L): CB 42.300 42.300 42.273 0.027 RESID 71 (L): H 7.820 7.820 7.603 0.217 RESID 72 (G): N 106.800 106.800 108.200 -1.400 RESID 72 (G): C 174.400 174.400 173.944 0.456 RESID 72 (G): CA 45.700 45.700 45.804 -0.104 RESID 72 (G): H 8.240 8.240 7.952 0.288 RESID 73 (S): N 115.600 115.600 119.118 -3.518 RESID 73 (S): HA 4.570 4.570 4.538 0.032 RESID 73 (S): C 175.000 175.000 174.125 0.875 RESID 73 (S): CA 58.900 58.900 58.556 0.344 RESID 73 (S): CB 63.600 63.600 64.503 -0.903 RESID 73 (S): H 8.220 8.220 8.534 -0.314 RESID 74 (C): N 119.300 119.300 123.178 -3.878 RESID 74 (C): HA 4.650 4.650 4.706 -0.056 RESID 74 (C): C 174.500 174.500 174.851 -0.351 RESID 74 (C): CA 58.700 58.700 58.058 0.642 RESID 74 (C): CB 27.700 27.700 29.027 -1.327 RESID 74 (C): H 8.260 8.260 8.389 -0.129 RESID 75 (N): N 120.000 120.000 125.257 -5.257 RESID 75 (N): HA 4.840 4.840 4.522 0.318 RESID 75 (N): C 174.700 174.700 175.644 -0.944 RESID 75 (N): CA 53.800 53.800 55.532 -1.732 RESID 75 (N): CB 38.900 38.900 38.734 0.166 RESID 75 (N): H 8.430 8.430 9.079 -0.649 RESID 76 (D): N 119.200 119.200 119.276 -0.076 RESID 76 (D): HA 4.670 4.670 4.644 0.026 RESID 76 (D): C 175.500 175.500 177.426 -1.926 RESID 76 (D): CA 54.400 54.400 55.999 -1.599 RESID 76 (D): CB 40.600 40.600 41.151 -0.551 RESID 76 (D): H 8.300 8.300 8.380 -0.080 RESID 77 (S): N 112.800 112.800 113.852 -1.052 RESID 77 (S): HA 4.260 4.260 4.486 -0.226 RESID 77 (S): C 173.300 173.300 174.226 -0.926 RESID 77 (S): CA 59.000 59.000 58.887 0.113 RESID 77 (S): CB 63.100 63.100 64.236 -1.136 RESID 77 (S): H 8.220 8.220 7.681 0.539 RESID 78 (K): N 120.600 120.600 118.663 1.937 RESID 78 (K): HA 4.560 4.560 3.851 0.709 RESID 78 (K): C 175.300 175.300 175.664 -0.364 RESID 78 (K): CA 55.600 55.600 57.566 -1.966 RESID 78 (K): CB 33.300 33.300 31.477 1.823 RESID 78 (K): H 7.930 7.930 7.881 0.049 RESID 79 (L): N 123.700 123.700 120.546 3.154 RESID 79 (L): HA 4.780 4.780 4.370 0.409 RESID 79 (L): C 176.100 176.100 177.657 -1.557 RESID 79 (L): CA 54.200 54.200 55.861 -1.661 RESID 79 (L): CB 42.000 42.000 42.811 -0.811 RESID 79 (L): H 9.020 9.020 8.421 0.599 RESID 80 (E): N 121.200 121.200 118.569 2.631 RESID 80 (E): HA 4.900 4.900 4.851 0.049 RESID 80 (E): C 177.100 177.100 176.699 0.401 RESID 80 (E): CA 55.200 55.200 54.956 0.244 RESID 80 (E): CB 31.600 31.600 32.637 -1.037 RESID 80 (E): H 8.630 8.630 8.097 0.533 RESID 81 (F): N 123.500 123.500 122.707 0.793 RESID 81 (F): HA 3.530 3.530 3.000 0.530 RESID 81 (F): C 177.000 177.000 176.921 0.079 RESID 81 (F): CA 62.300 62.300 61.743 0.556 RESID 81 (F): CB 38.500 38.500 38.957 -0.457 RESID 81 (F): H 9.360 9.360 8.716 0.644 RESID 82 (R): N 116.500 116.500 118.784 -2.284 RESID 82 (R): HA 4.040 4.040 4.125 -0.085 RESID 82 (R): C 178.000 178.000 178.637 -0.637 RESID 82 (R): CA 59.200 59.200 58.961 0.239 RESID 82 (R): CB 29.200 29.200 29.725 -0.525 RESID 82 (R): H 8.940 8.940 9.065 -0.125 RESID 83 (S): N 115.700 115.700 115.288 0.412 RESID 83 (S): HA 4.510 4.510 4.293 0.217 RESID 83 (S): C 175.800 175.800 176.926 -1.126 RESID 83 (S): CA 61.700 61.700 61.705 -0.005 RESID 83 (S): CB 62.700 62.700 62.800 -0.100 RESID 83 (S): H 7.610 7.610 7.607 0.003 RESID 84 (F): N 122.200 122.200 123.622 -1.422 RESID 84 (F): HA 4.220 4.220 4.254 -0.034 RESID 84 (F): C 175.000 175.000 176.460 -1.460 RESID 84 (F): CA 60.000 60.000 61.347 -1.347 RESID 84 (F): CB 39.200 39.200 39.429 -0.229 RESID 84 (F): H 7.490 7.490 7.815 -0.325 RESID 85 (W): N 120.700 120.700 120.258 0.442 RESID 85 (W): HA 3.760 3.760 4.112 -0.352 RESID 85 (W): CA 59.800 59.800 60.576 -0.776 RESID 85 (W): CB 29.200 29.200 29.561 -0.360 RESID 85 (W): H 8.770 8.770 8.167 0.603 RESID 86 (E): N 119.100 119.100 118.000 1.100 RESID 86 (E): HA 4.080 4.080 3.837 0.243 RESID 86 (E): C 179.100 179.100 179.053 0.047 RESID 86 (E): CA 59.300 59.300 59.776 -0.476 RESID 86 (E): CB 29.500 29.500 29.163 0.337 RESID 86 (E): H 8.150 8.150 8.351 -0.201 RESID 87 (L): N 120.800 120.800 119.334 1.466 RESID 87 (L): HA 4.050 4.050 4.101 -0.051 RESID 87 (L): C 178.900 178.900 178.317 0.583 RESID 87 (L): CA 57.900 57.900 56.962 0.938 RESID 87 (L): CB 41.300 41.300 42.093 -0.793 RESID 87 (L): H 7.600 7.600 7.453 0.147 RESID 88 (I): N 115.200 115.200 119.531 -4.331 RESID 88 (I): HA 3.580 3.580 3.457 0.123 RESID 88 (I): C 177.300 177.300 177.494 -0.194 RESID 88 (I): CA 63.000 63.000 64.784 -1.784 RESID 88 (I): CB 35.600 35.600 36.983 -1.383 RESID 88 (I): H 7.960 7.960 6.928 1.032 RESID 89 (G): N 108.100 108.100 107.392 0.708 RESID 89 (G): C 175.700 175.700 175.156 0.544 RESID 89 (G): CA 45.400 45.400 46.807 -1.407 RESID 89 (G): H 7.620 7.620 7.655 -0.035 RESID 90 (E): N 120.000 120.000 120.907 -0.907 RESID 90 (E): HA 3.960 3.960 4.108 -0.148 RESID 90 (E): C 179.100 179.100 179.000 0.100 RESID 90 (E): CA 58.200 58.200 57.924 0.276 RESID 90 (E): CB 28.800 28.800 29.680 -0.880 RESID 90 (E): H 7.410 7.410 7.589 -0.179 RESID 91 (A): N 122.400 122.400 123.009 -0.609 RESID 91 (A): HA 4.020 4.020 3.922 0.098 RESID 91 (A): C 178.700 178.700 179.267 -0.567 RESID 91 (A): CA 54.000 54.000 54.911 -0.911 RESID 91 (A): CB 18.000 18.000 18.113 -0.113 RESID 91 (A): H 7.610 7.610 7.802 -0.192 RESID 92 (A): N 118.000 118.000 119.399 -1.399 RESID 92 (A): HA 3.670 3.670 3.994 -0.324 RESID 92 (A): C 177.900 177.900 179.582 -1.682 RESID 92 (A): CA 53.900 53.900 54.301 -0.401 RESID 92 (A): CB 17.900 17.900 18.128 -0.228 RESID 92 (A): H 7.740 7.740 7.651 0.089 RESID 93 (K): N 114.600 114.600 118.414 -3.814 RESID 93 (K): HA 3.770 3.770 4.085 -0.315 RESID 93 (K): C 177.000 177.000 178.833 -1.833 RESID 93 (K): CA 57.500 57.500 58.121 -0.621 RESID 93 (K): CB 31.800 31.800 31.689 0.111 RESID 93 (K): H 7.200 7.200 7.763 -0.563 RESID 94 (S): N 113.000 113.000 113.767 -0.767 RESID 94 (S): HA 4.450 4.450 4.514 -0.064 RESID 94 (S): C 174.500 174.500 173.375 1.125 RESID 94 (S): CA 58.800 58.800 60.018 -1.218 RESID 94 (S): CB 63.900 63.900 64.290 -0.390 RESID 94 (S): H 7.530 7.530 7.743 -0.213 RESID 95 (V): N 122.100 122.100 119.707 2.393 RESID 95 (V): HA 3.940 3.940 4.272 -0.332 RESID 95 (V): C 175.400 175.400 173.905 1.495 RESID 95 (V): CA 63.200 63.200 61.371 1.829 RESID 95 (V): CB 31.500 31.500 32.416 -0.916 RESID 95 (V): H 7.440 7.440 7.529 -0.089 RESID 96 (K): N 126.300 126.300 126.269 0.031 RESID 96 (K): HA 4.400 4.400 4.595 -0.195 RESID 96 (K): C 176.000 176.000 175.532 0.468 RESID 96 (K): CA 55.500 55.500 54.307 1.193 RESID 96 (K): CB 32.500 32.500 35.995 -3.495 RESID 96 (K): H 8.470 8.470 8.148 0.322 RESID 97 (L): N 123.400 123.400 124.255 -0.855 RESID 97 (L): HA 4.410 4.410 4.283 0.127 RESID 97 (L): C 176.700 176.700 176.541 0.159 RESID 97 (L): CA 54.400 54.400 56.064 -1.664 RESID 97 (L): CB 42.300 42.300 41.202 1.098 RESID 97 (L): H 8.140 8.140 8.495 -0.355 RESID 98 (E): N 121.400 121.400 124.081 -2.681 RESID 98 (E): HA 4.340 4.340 4.016 0.324 RESID 98 (E): C 175.900 175.900 174.933 0.967 RESID 98 (E): CA 56.200 56.200 57.585 -1.385 RESID 98 (E): CB 30.100 30.100 28.708 1.392 RESID 98 (E): H 8.320 8.320 8.968 -0.648 RESID 99 (R): N 122.800 122.800 118.755 4.045 RESID 99 (R): HA 4.810 4.810 4.784 0.026 RESID 99 (R): C 173.900 173.900 173.991 -0.091 RESID 99 (R): CA 53.600 53.600 52.069 1.531 RESID 99 (R): CB 29.900 29.900 30.534 -0.634 RESID 99 (R): H 8.280 8.280 7.602 0.678 RESID 100 (P): HA 4.520 4.520 4.550 -0.030 RESID 100 (P): C 176.700 176.700 176.069 0.631 RESID 100 (P): CA 62.800 62.800 62.611 0.189 RESID 100 (P): CB 31.700 31.700 32.035 -0.334 RESID 101 (V): N 120.500 120.500 124.624 -4.124 RESID 101 (V): HA 4.130 4.130 4.378 -0.248 RESID 101 (V): C 176.000 176.000 176.713 -0.713 RESID 101 (V): CA 62.100 62.100 61.553 0.547 RESID 101 (V): CB 32.200 32.200 34.587 -2.387 RESID 101 (V): H 8.230 8.230 8.203 0.027 RESID 102 (R): N 124.600 124.600 126.295 -1.695 RESID 102 (R): HA 4.420 4.420 4.058 0.362 RESID 102 (R): C 176.400 176.400 176.453 -0.053 RESID 102 (R): CA 55.900 55.900 58.443 -2.543 RESID 102 (R): CB 30.700 30.700 30.684 0.016 RESID 102 (R): H 8.390 8.390 8.866 -0.476 RESID 103 (G): N 110.400 110.400 102.633 7.767 RESID 103 (G): C 172.900 172.900 172.535 0.365 RESID 103 (G): CA 45.000 45.000 44.756 0.244 RESID 103 (G): H 8.400 8.400 8.164 0.236 N HA C CA CB H RESID 6 (S): -0.874 0.182 -0.327 -0.970 -0.078 0.135 RESID 7 (A): -2.596 -0.109 0.589 0.586 -0.132 -0.028 RESID 8 (N): -6.174 0.044 -0.324 0.122 -1.068 0.179 RESID 9 (A): 2.800 0.090 -0.361 -1.530 0.118 -0.230 RESID 10 (E): 3.217 0.176 -0.641 -1.609 0.362 -0.090 RESID 11 (D): 3.955 -0.053 -0.223 -0.015 -3.159 0.554 RESID 12 (A): 0.936 0.494 1.003 -0.572 0.769 -0.156 RESID 13 (Q): 2.692 0.449 -0.170 -0.813 2.715 -0.395 RESID 14 (E): 2.982 0.022 -0.653 -0.975 -0.515 -0.521 RESID 15 (F): 2.546 0.272 0.163 -0.510 -0.076 0.081 RESID 16 (S): 2.314 0.483 -0.421 -2.240 1.714 0.201 RESID 17 (D): -1.527 0.130 1.058 0.260 -1.163 0.343 RESID 18 (V): 1.809 -0.255 -0.155 2.007 -0.093 0.282 RESID 19 (E): 0.855 -0.434 -0.275 0.821 -0.975 0.484 RESID 20 (R): -0.381 -0.324 0.631 0.268 -0.270 0.113 RESID 21 (A): 1.024 0.211 -0.177 0.271 -0.179 0.323 RESID 22 (I): -0.592 -0.005 -0.747 0.716 -0.385 0.475 RESID 23 (E): 0.251 -0.115 -1.343 0.317 0.087 0.490 RESID 24 (T): 0.722 -0.112 0.368 -0.077 -0.854 0.767 RESID 25 (L): 3.234 -0.220 0.139 1.367 -0.188 0.244 RESID 26 (I): -0.337 -0.065 -0.385 0.706 -0.978 0.212 RESID 27 (K): -0.075 -0.060 0.719 0.608 0.566 0.311 RESID 28 (N): -0.135 -0.132 -1.358 1.482 1.673 0.188 RESID 29 (F): -2.671 0.476 -1.177 -0.316 0.041 -0.213 RESID 30 (H): -2.643 -0.104 0.790 -0.478 -0.013 0.635 RESID 31 (Q): 1.716 -0.059 -0.024 0.428 -0.887 -0.100 RESID 32 (Y): -1.620 -0.333 -1.906 1.575 -1.578 -0.057 RESID 33 (S): -3.353 0.066 -0.169 -1.932 2.384 -0.955 RESID 34 (V): 11.543 -0.046 1.287 0.542 0.347 0.758 RESID 35 (E): 2.495 -0.221 0.040 1.059 -1.082 0.136 RESID 36 (G): 1.477 ----- -0.084 -0.255 ----- 0.275 RESID 37 (G): 1.481 ----- -0.793 0.647 ----- 0.338 RESID 38 (K): 3.567 0.656 -0.100 -2.119 1.501 0.195 RESID 39 (E): 2.348 -0.032 -1.017 -0.264 -1.006 0.392 RESID 40 (T): -3.777 0.321 -0.003 -0.566 0.035 -0.241 RESID 41 (L): -0.545 0.197 1.730 -0.665 -0.335 0.236 RESID 42 (T): -6.935 0.119 -0.101 0.971 -2.573 0.140 RESID 43 (P): ----- 0.014 0.136 0.267 -0.013 ----- RESID 44 (S): -1.230 -0.017 -0.504 -0.464 -0.753 0.140 RESID 45 (E): 2.991 -0.116 0.539 0.986 -0.048 -0.090 RESID 46 (L): -4.224 0.029 -1.086 -0.871 -0.732 0.186 RESID 47 (R): 2.645 -0.206 0.564 0.782 -0.423 0.203 RESID 48 (D): 1.139 -0.012 -1.568 0.006 -1.791 0.600 RESID 49 (L): 5.060 -0.789 0.265 1.614 0.294 0.128 RESID 50 (V): -3.277 -0.091 0.548 -0.703 0.274 0.849 RESID 51 (T): 1.200 -0.152 -0.245 0.845 0.255 0.286 RESID 52 (Q): -3.267 -0.050 0.621 -0.276 -0.629 0.056 RESID 53 (Q): -3.119 0.373 0.185 -1.603 -1.978 0.544 RESID 54 (L): -0.102 0.341 1.900 1.449 0.462 0.315 RESID 55 (P): ----- 0.186 1.010 0.584 -0.972 ----- RESID 56 (H): -0.734 -0.057 0.286 0.148 -1.315 1.519 RESID 57 (L): -1.564 -0.068 0.354 -0.090 -0.329 -0.230 RESID 58 (M): 0.480 -0.344 -1.686 1.965 0.312 0.134 RESID 59 (P): ----- -0.110 -0.777 0.701 -0.792 ----- RESID 60 (S): -1.942 0.304 -1.452 -2.799 0.310 -0.574 RESID 61 (N): 2.050 0.242 -0.432 -1.688 -0.250 -0.213 RESID 62 (C): 0.847 0.210 0.038 -0.933 -1.247 0.630 RESID 63 (G): 0.961 ----- 0.649 1.254 ----- 0.600 RESID 64 (L): 3.051 -0.184 -0.129 1.539 0.708 -0.040 RESID 65 (E): -2.413 -0.014 1.215 1.239 0.097 0.471 RESID 66 (E): -0.112 0.053 -0.392 0.415 -0.405 0.300 RESID 67 (K): 0.827 0.064 0.613 0.405 0.085 0.268 RESID 68 (I): -1.405 -0.075 0.124 -0.074 -0.343 0.924 RESID 69 (A): 3.301 0.140 1.608 -0.172 -0.463 -0.069 RESID 70 (N): -0.481 0.191 -0.473 -0.691 -0.991 0.238 RESID 71 (L): 4.831 -0.293 0.495 1.033 0.027 0.217 RESID 72 (G): -1.400 ----- 0.456 -0.104 ----- 0.288 RESID 73 (S): -3.518 0.032 0.875 0.344 -0.903 -0.314 RESID 74 (C): -3.878 -0.056 -0.351 0.642 -1.327 -0.129 RESID 75 (N): -5.257 0.318 -0.944 -1.732 0.166 -0.649 RESID 76 (D): -0.076 0.026 -1.926 -1.599 -0.551 -0.080 RESID 77 (S): -1.052 -0.226 -0.926 0.113 -1.136 0.539 RESID 78 (K): 1.937 0.709 -0.364 -1.966 1.823 0.049 RESID 79 (L): 3.154 0.409 -1.557 -1.661 -0.811 0.599 RESID 80 (E): 2.631 0.049 0.401 0.244 -1.037 0.533 RESID 81 (F): 0.793 0.530 0.079 0.556 -0.457 0.644 RESID 82 (R): -2.284 -0.085 -0.637 0.239 -0.525 -0.125 RESID 83 (S): 0.412 0.217 -1.126 -0.005 -0.100 0.003 RESID 84 (F): -1.422 -0.034 -1.460 -1.347 -0.229 -0.325 RESID 85 (W): 0.442 -0.352 ----- -0.776 -0.360 0.603 RESID 86 (E): 1.100 0.243 0.047 -0.476 0.337 -0.201 RESID 87 (L): 1.466 -0.051 0.583 0.938 -0.793 0.147 RESID 88 (I): -4.331 0.123 -0.194 -1.784 -1.383 1.032 RESID 89 (G): 0.708 ----- 0.544 -1.407 ----- -0.035 RESID 90 (E): -0.907 -0.148 0.100 0.276 -0.880 -0.179 RESID 91 (A): -0.609 0.098 -0.567 -0.911 -0.113 -0.192 RESID 92 (A): -1.399 -0.324 -1.682 -0.401 -0.228 0.089 RESID 93 (K): -3.814 -0.315 -1.833 -0.621 0.111 -0.563 RESID 94 (S): -0.767 -0.064 1.125 -1.218 -0.390 -0.213 RESID 95 (V): 2.393 -0.332 1.495 1.829 -0.916 -0.089 RESID 96 (K): 0.031 -0.195 0.468 1.193 -3.495 0.322 RESID 97 (L): -0.855 0.127 0.159 -1.664 1.098 -0.355 RESID 98 (E): -2.681 0.324 0.967 -1.385 1.392 -0.648 RESID 99 (R): 4.045 0.026 -0.091 1.531 -0.634 0.678 RESID 100 (P): ----- -0.030 0.631 0.189 -0.334 ----- RESID 101 (V): -4.124 -0.248 -0.713 0.547 -2.387 0.027 RESID 102 (R): -1.695 0.362 -0.053 -2.543 0.016 -0.476 RESID 103 (G): 7.767 ----- 0.365 0.244 ----- 0.236 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 95 Average Difference: -0.144 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 95 Average Difference: -0.003 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 98 Average Difference: 0.096 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 99 Average Difference: 0.087 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 93 Average Difference: 0.310 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 95 Average Difference: -0.149 +/- 0.401 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 120.743 3.357 RESID 5 (R): HA 4.050 4.050 4.258 -0.208 RESID 5 (R): C 173.800 173.800 176.469 -2.669 RESID 5 (R): CA 56.000 56.000 56.833 -0.833 RESID 5 (R): CB 30.700 30.700 30.318 0.382 RESID 5 (R): H 8.570 8.570 8.467 0.103 RESID 6 (S): N 117.500 117.500 113.854 3.646 RESID 6 (S): HA 4.510 4.510 4.086 0.424 RESID 6 (S): C 174.100 174.100 174.150 -0.050 RESID 6 (S): CA 58.000 58.000 58.469 -0.469 RESID 6 (S): CB 63.700 63.700 63.010 0.690 RESID 6 (S): H 8.370 8.370 7.880 0.490 RESID 7 (A): N 125.900 125.900 121.254 4.646 RESID 7 (A): HA 4.400 4.400 3.993 0.407 RESID 7 (A): C 177.200 177.200 176.754 0.446 RESID 7 (A): CA 52.600 52.600 53.257 -0.657 RESID 7 (A): CB 19.000 19.000 18.102 0.898 RESID 7 (A): H 8.410 8.410 8.527 -0.117 RESID 8 (N): N 117.400 117.400 117.129 0.271 RESID 8 (N): HA 4.770 4.770 4.514 0.256 RESID 8 (N): C 174.900 174.900 175.721 -0.821 RESID 8 (N): CA 52.900 52.900 53.805 -0.905 RESID 8 (N): CB 38.800 38.800 38.254 0.546 RESID 8 (N): H 8.360 8.360 8.102 0.258 RESID 9 (A): N 124.400 124.400 124.966 -0.566 RESID 9 (A): HA 4.350 4.350 4.126 0.224 RESID 9 (A): C 177.800 177.800 178.368 -0.568 RESID 9 (A): CA 52.700 52.700 53.847 -1.147 RESID 9 (A): CB 18.900 18.900 17.579 1.321 RESID 9 (A): H 8.270 8.270 8.846 -0.576 RESID 10 (E): N 119.300 119.300 118.732 0.568 RESID 10 (E): HA 4.310 4.310 4.155 0.155 RESID 10 (E): C 176.400 176.400 177.383 -0.983 RESID 10 (E): CA 56.900 56.900 58.401 -1.501 RESID 10 (E): CB 29.600 29.600 29.655 -0.055 RESID 10 (E): H 8.470 8.470 7.872 0.598 RESID 11 (D): N 120.600 120.600 119.079 1.521 RESID 11 (D): HA 4.610 4.610 4.595 0.015 RESID 11 (D): C 176.100 176.100 175.987 0.113 RESID 11 (D): CA 54.300 54.300 55.028 -0.728 RESID 11 (D): CB 40.800 40.800 41.717 -0.917 RESID 11 (D): H 8.200 8.200 7.776 0.424 RESID 12 (A): N 123.800 123.800 121.781 2.019 RESID 12 (A): HA 4.090 4.090 4.037 0.053 RESID 12 (A): C 177.800 177.800 175.995 1.805 RESID 12 (A): CA 52.500 52.500 53.027 -0.527 RESID 12 (A): CB 18.800 18.800 17.677 1.123 RESID 12 (A): H 8.070 8.070 8.307 -0.237 RESID 13 (Q): N 118.500 118.500 116.151 2.349 RESID 13 (Q): HA 4.270 4.270 4.287 -0.017 RESID 13 (Q): C 175.700 175.700 175.905 -0.205 RESID 13 (Q): CA 55.900 55.900 55.249 0.651 RESID 13 (Q): CB 29.100 29.100 29.327 -0.227 RESID 13 (Q): H 8.230 8.230 7.639 0.591 RESID 14 (E): N 120.600 120.600 119.191 1.409 RESID 14 (E): HA 4.300 4.300 4.120 0.180 RESID 14 (E): C 175.800 175.800 175.663 0.137 RESID 14 (E): CA 55.800 55.800 56.910 -1.110 RESID 14 (E): CB 29.900 29.900 29.671 0.229 RESID 14 (E): H 8.100 8.100 7.818 0.282 RESID 15 (F): N 121.100 121.100 118.141 2.959 RESID 15 (F): HA 4.880 4.880 4.830 0.050 RESID 15 (F): C 176.900 176.900 176.918 -0.018 RESID 15 (F): CA 55.300 55.300 55.905 -0.605 RESID 15 (F): CB 39.300 39.300 39.847 -0.547 RESID 15 (F): H 8.030 8.030 6.946 1.084 RESID 16 (S): N 119.400 119.400 117.611 1.789 RESID 16 (S): HA 4.850 4.850 4.409 0.441 RESID 16 (S): C 174.800 174.800 175.582 -0.782 RESID 16 (S): CA 57.000 57.000 58.157 -1.157 RESID 16 (S): CB 65.600 65.600 64.654 0.946 RESID 16 (S): H 9.530 9.530 8.677 0.853 RESID 17 (D): N 121.300 121.300 121.370 -0.070 RESID 17 (D): HA 4.550 4.550 4.460 0.090 RESID 17 (D): C 179.700 179.700 178.326 1.374 RESID 17 (D): CA 58.000 58.000 57.248 0.752 RESID 17 (D): CB 39.500 39.500 40.305 -0.805 RESID 17 (D): H 9.270 9.270 8.843 0.427 RESID 18 (V): N 120.600 120.600 119.838 0.762 RESID 18 (V): HA 3.680 3.680 3.742 -0.062 RESID 18 (V): C 176.900 176.900 177.761 -0.861 RESID 18 (V): CA 66.500 66.500 66.414 0.086 RESID 18 (V): CB 31.900 31.900 31.583 0.317 RESID 18 (V): H 8.230 8.230 7.637 0.593 RESID 19 (E): N 121.000 121.000 118.737 2.263 RESID 19 (E): HA 3.740 3.740 4.084 -0.344 RESID 19 (E): C 178.600 178.600 178.987 -0.387 RESID 19 (E): CA 60.000 60.000 58.752 1.248 RESID 19 (E): CB 28.700 28.700 29.686 -0.986 RESID 19 (E): H 8.180 8.180 7.935 0.245 RESID 20 (R): N 118.100 118.100 117.870 0.230 RESID 20 (R): HA 4.300 4.300 4.352 -0.052 RESID 20 (R): C 178.700 178.700 178.223 0.477 RESID 20 (R): CA 59.100 59.100 58.552 0.548 RESID 20 (R): CB 29.700 29.700 30.154 -0.454 RESID 20 (R): H 8.920 8.920 8.431 0.489 RESID 21 (A): N 123.800 123.800 124.371 -0.571 RESID 21 (A): HA 4.420 4.420 4.141 0.279 RESID 21 (A): C 179.300 179.300 179.417 -0.117 RESID 21 (A): CA 55.200 55.200 55.044 0.156 RESID 21 (A): CB 17.900 17.900 18.469 -0.569 RESID 21 (A): H 8.060 8.060 8.020 0.040 RESID 22 (I): N 118.200 118.200 117.864 0.336 RESID 22 (I): HA 3.720 3.720 3.674 0.046 RESID 22 (I): C 177.500 177.500 178.032 -0.532 RESID 22 (I): CA 66.000 66.000 65.601 0.399 RESID 22 (I): CB 37.400 37.400 37.732 -0.332 RESID 22 (I): H 8.010 8.010 8.115 -0.105 RESID 23 (E): N 120.100 120.100 119.886 0.214 RESID 23 (E): HA 3.960 3.960 3.898 0.062 RESID 23 (E): C 178.000 178.000 178.746 -0.746 RESID 23 (E): CA 60.300 60.300 59.787 0.513 RESID 23 (E): CB 29.500 29.500 29.432 0.068 RESID 23 (E): H 8.450 8.450 8.114 0.336 RESID 24 (T): N 117.300 117.300 115.650 1.650 RESID 24 (T): HA 4.010 4.010 4.101 -0.091 RESID 24 (T): C 177.000 177.000 177.060 -0.060 RESID 24 (T): CA 67.100 67.100 66.853 0.247 RESID 24 (T): CB 68.200 68.200 68.768 -0.568 RESID 24 (T): H 8.720 8.720 8.337 0.383 RESID 25 (L): N 123.400 123.400 118.052 5.348 RESID 25 (L): HA 4.280 4.280 4.535 -0.255 RESID 25 (L): C 178.200 178.200 177.878 0.322 RESID 25 (L): CA 59.300 59.300 57.746 1.554 RESID 25 (L): CB 41.700 41.700 41.667 0.033 RESID 25 (L): H 8.150 8.150 7.574 0.576 RESID 26 (I): N 119.500 119.500 119.019 0.481 RESID 26 (I): HA 4.000 4.000 3.943 0.057 RESID 26 (I): C 177.900 177.900 177.823 0.077 RESID 26 (I): CA 64.100 64.100 63.130 0.970 RESID 26 (I): CB 37.300 37.300 38.688 -1.388 RESID 26 (I): H 8.510 8.510 7.425 1.085 RESID 27 (K): N 120.500 120.500 120.512 -0.012 RESID 27 (K): HA 4.150 4.150 3.698 0.452 RESID 27 (K): C 179.600 179.600 178.755 0.845 RESID 27 (K): CA 60.100 60.100 59.226 0.874 RESID 27 (K): CB 32.000 32.000 31.306 0.694 RESID 27 (K): H 9.000 9.000 8.633 0.367 RESID 28 (N): N 117.300 117.300 117.973 -0.673 RESID 28 (N): HA 4.560 4.560 4.853 -0.293 RESID 28 (N): C 176.000 176.000 177.449 -1.449 RESID 28 (N): CA 57.700 57.700 56.422 1.278 RESID 28 (N): CB 40.300 40.300 38.701 1.599 RESID 28 (N): H 7.990 7.990 8.034 -0.044 RESID 29 (F): N 119.100 119.100 121.570 -2.470 RESID 29 (F): HA 3.910 3.910 3.908 0.002 RESID 29 (F): C 176.200 176.200 177.145 -0.945 RESID 29 (F): CA 61.200 61.200 61.604 -0.404 RESID 29 (F): CB 38.600 38.600 38.911 -0.311 RESID 29 (F): H 7.990 7.990 8.535 -0.545 RESID 30 (H): N 114.700 114.700 117.978 -3.278 RESID 30 (H): HA 4.320 4.320 4.391 -0.071 RESID 30 (H): C 177.400 177.400 177.047 0.353 RESID 30 (H): CA 58.500 58.500 59.281 -0.781 RESID 30 (H): CB 29.600 29.600 29.804 -0.204 RESID 30 (H): H 8.180 8.180 7.859 0.321 RESID 31 (Q): N 118.500 118.500 118.247 0.253 RESID 31 (Q): HA 4.080 4.080 4.106 -0.026 RESID 31 (Q): C 176.600 176.600 177.803 -1.203 RESID 31 (Q): CA 57.800 57.800 58.357 -0.557 RESID 31 (Q): CB 28.400 28.400 29.366 -0.966 RESID 31 (Q): H 8.280 8.280 8.028 0.252 RESID 32 (Y): N 115.700 115.700 117.379 -1.679 RESID 32 (Y): HA 4.210 4.210 4.525 -0.315 RESID 32 (Y): C 174.800 174.800 174.350 0.450 RESID 32 (Y): CA 59.700 59.700 57.681 2.019 RESID 32 (Y): CB 38.700 38.700 38.472 0.228 RESID 32 (Y): H 7.410 7.410 7.724 -0.314 RESID 33 (S): N 114.000 114.000 113.268 0.732 RESID 33 (S): HA 4.530 4.530 4.420 0.110 RESID 33 (S): C 175.000 175.000 174.129 0.871 RESID 33 (S): CA 57.200 57.200 57.190 0.010 RESID 33 (S): CB 63.200 63.200 62.715 0.485 RESID 33 (S): H 7.260 7.260 7.417 -0.157 RESID 34 (V): N 126.600 126.600 121.940 4.660 RESID 34 (V): HA 4.010 4.010 3.960 0.050 RESID 34 (V): C 177.800 177.800 176.597 1.203 RESID 34 (V): CA 64.400 64.400 64.121 0.279 RESID 34 (V): CB 32.100 32.100 31.990 0.110 RESID 34 (V): H 8.490 8.490 7.967 0.523 RESID 35 (E): N 122.100 122.100 119.626 2.474 RESID 35 (E): HA 4.250 4.250 4.333 -0.083 RESID 35 (E): C 177.800 177.800 177.674 0.126 RESID 35 (E): CA 57.500 57.500 56.798 0.702 RESID 35 (E): CB 29.800 29.800 30.643 -0.843 RESID 35 (E): H 8.980 8.980 8.401 0.579 RESID 36 (G): N 108.500 108.500 106.852 1.648 RESID 36 (G): C 175.000 175.000 176.044 -1.044 RESID 36 (G): CA 45.300 45.300 44.673 0.627 RESID 36 (G): H 8.490 8.490 8.000 0.490 RESID 37 (G): N 108.700 108.700 106.956 1.744 RESID 37 (G): C 174.100 174.100 174.600 -0.500 RESID 37 (G): CA 45.800 45.800 44.724 1.076 RESID 37 (G): H 8.140 8.140 8.463 -0.323 RESID 38 (K): N 118.000 118.000 118.411 -0.411 RESID 38 (K): HA 4.470 4.470 3.906 0.564 RESID 38 (K): C 176.000 176.000 176.586 -0.586 RESID 38 (K): CA 56.100 56.100 59.354 -3.254 RESID 38 (K): CB 32.700 32.700 31.557 1.143 RESID 38 (K): H 8.050 8.050 7.845 0.205 RESID 39 (E): N 118.100 118.100 115.827 2.273 RESID 39 (E): HA 4.560 4.560 4.343 0.217 RESID 39 (E): C 175.600 175.600 176.099 -0.499 RESID 39 (E): CA 56.800 56.800 57.367 -0.567 RESID 39 (E): CB 30.200 30.200 30.124 0.076 RESID 39 (E): H 8.630 8.630 8.139 0.491 RESID 40 (T): N 108.100 108.100 109.451 -1.351 RESID 40 (T): HA 5.160 5.160 4.959 0.201 RESID 40 (T): C 173.400 173.400 173.336 0.064 RESID 40 (T): CA 59.300 59.300 59.671 -0.371 RESID 40 (T): CB 72.100 72.100 71.862 0.238 RESID 40 (T): H 7.490 7.490 7.638 -0.148 RESID 41 (L): N 120.700 120.700 122.572 -1.872 RESID 41 (L): HA 5.040 5.040 4.579 0.461 RESID 41 (L): C 177.000 177.000 175.428 1.572 RESID 41 (L): CA 53.300 53.300 53.351 -0.051 RESID 41 (L): CB 45.300 45.300 45.477 -0.177 RESID 41 (L): H 8.660 8.660 8.537 0.123 RESID 42 (T): N 113.500 113.500 110.337 3.163 RESID 42 (T): HA 5.000 5.000 4.962 0.038 RESID 42 (T): C 174.100 174.100 173.150 0.950 RESID 42 (T): CA 59.800 59.800 59.206 0.594 RESID 42 (T): CB 68.100 68.100 70.278 -2.178 RESID 42 (T): H 9.130 9.130 8.360 0.770 RESID 43 (P): HA 4.150 4.150 4.127 0.023 RESID 43 (P): C 178.600 178.600 178.986 -0.386 RESID 43 (P): CA 66.200 66.200 66.300 -0.100 RESID 43 (P): CB 31.700 31.700 31.778 -0.078 RESID 44 (S): N 111.600 111.600 112.641 -1.041 RESID 44 (S): HA 4.170 4.170 4.248 -0.078 RESID 44 (S): C 176.200 176.200 176.444 -0.244 RESID 44 (S): CA 61.500 61.500 61.778 -0.278 RESID 44 (S): CB 62.200 62.200 62.920 -0.720 RESID 44 (S): H 8.090 8.090 8.678 -0.588 RESID 45 (E): N 123.900 123.900 121.642 2.258 RESID 45 (E): HA 4.260 4.260 4.281 -0.021 RESID 45 (E): C 179.000 179.000 178.419 0.581 RESID 45 (E): CA 59.100 59.100 58.025 1.075 RESID 45 (E): CB 29.700 29.700 29.473 0.227 RESID 45 (E): H 7.700 7.700 7.998 -0.298 RESID 46 (L): N 118.900 118.900 122.898 -3.998 RESID 46 (L): HA 4.080 4.080 3.953 0.127 RESID 46 (L): C 177.600 177.600 178.717 -1.117 RESID 46 (L): CA 57.300 57.300 58.421 -1.121 RESID 46 (L): CB 40.900 40.900 41.999 -1.099 RESID 46 (L): H 8.400 8.400 8.343 0.057 RESID 47 (R): N 119.300 119.300 118.168 1.132 RESID 47 (R): HA 3.770 3.770 3.875 -0.105 RESID 47 (R): C 178.900 178.900 178.535 0.365 RESID 47 (R): CA 60.000 60.000 59.992 0.008 RESID 47 (R): CB 29.000 29.000 29.895 -0.895 RESID 47 (R): H 8.260 8.260 8.192 0.068 RESID 48 (D): N 122.300 122.300 119.811 2.489 RESID 48 (D): HA 4.430 4.430 4.457 -0.027 RESID 48 (D): C 176.700 176.700 178.515 -1.815 RESID 48 (D): CA 57.500 57.500 57.376 0.124 RESID 48 (D): CB 39.400 39.400 41.007 -1.607 RESID 48 (D): H 8.160 8.160 8.103 0.057 RESID 49 (L): N 122.600 122.600 118.423 4.177 RESID 49 (L): HA 3.170 3.170 3.833 -0.663 RESID 49 (L): C 179.100 179.100 178.308 0.792 RESID 49 (L): CA 59.000 59.000 57.616 1.384 RESID 49 (L): CB 41.300 41.300 41.098 0.202 RESID 49 (L): H 7.980 7.980 7.702 0.278 RESID 50 (V): N 118.200 118.200 120.922 -2.722 RESID 50 (V): HA 3.550 3.550 3.636 -0.086 RESID 50 (V): C 178.800 178.800 178.393 0.407 RESID 50 (V): CA 66.400 66.400 66.995 -0.595 RESID 50 (V): CB 31.500 31.500 31.232 0.268 RESID 50 (V): H 8.390 8.390 7.946 0.444 RESID 51 (T): N 115.000 115.000 114.386 0.614 RESID 51 (T): HA 3.990 3.990 4.109 -0.119 RESID 51 (T): C 176.000 176.000 176.294 -0.294 RESID 51 (T): CA 65.800 65.800 65.164 0.636 RESID 51 (T): CB 68.900 68.900 68.813 0.087 RESID 51 (T): H 8.480 8.480 7.984 0.496 RESID 52 (Q): N 116.400 116.400 118.474 -2.074 RESID 52 (Q): HA 4.250 4.250 4.363 -0.113 RESID 52 (Q): C 178.300 178.300 177.346 0.954 RESID 52 (Q): CA 57.800 57.800 57.665 0.135 RESID 52 (Q): CB 28.500 28.500 29.694 -1.194 RESID 52 (Q): H 8.180 8.180 7.683 0.497 RESID 53 (Q): N 112.100 112.100 115.215 -3.115 RESID 53 (Q): HA 4.850 4.850 4.580 0.270 RESID 53 (Q): C 176.900 176.900 176.276 0.624 RESID 53 (Q): CA 55.000 55.000 56.006 -1.006 RESID 53 (Q): CB 28.400 28.400 31.274 -2.874 RESID 53 (Q): H 8.490 8.490 8.082 0.408 RESID 54 (L): N 119.800 119.800 120.947 -1.147 RESID 54 (L): HA 5.250 5.250 4.902 0.348 RESID 54 (L): C 176.900 176.900 174.943 1.957 RESID 54 (L): CA 53.900 53.900 52.512 1.388 RESID 54 (L): CB 42.100 42.100 42.012 0.088 RESID 54 (L): H 7.920 7.920 7.639 0.281 RESID 55 (P): HA 4.470 4.470 4.274 0.196 RESID 55 (P): C 178.300 178.300 177.277 1.023 RESID 55 (P): CA 65.300 65.300 64.924 0.376 RESID 55 (P): CB 30.700 30.700 31.703 -1.004 RESID 56 (H): N 116.500 116.500 116.656 -0.156 RESID 56 (H): HA 4.590 4.590 4.501 0.089 RESID 56 (H): C 176.300 176.300 176.607 -0.307 RESID 56 (H): CA 57.800 57.800 58.152 -0.352 RESID 56 (H): CB 28.300 28.300 29.375 -1.075 RESID 56 (H): H 9.770 9.770 8.073 1.697 RESID 57 (L): N 116.600 116.600 118.847 -2.247 RESID 57 (L): HA 4.330 4.330 4.323 0.007 RESID 57 (L): C 176.400 176.400 175.611 0.789 RESID 57 (L): CA 55.400 55.400 55.925 -0.525 RESID 57 (L): CB 42.500 42.500 42.553 -0.053 RESID 57 (L): H 7.830 7.830 7.897 -0.067 RESID 58 (M): N 118.000 118.000 116.263 1.737 RESID 58 (M): HA 4.540 4.540 4.858 -0.318 RESID 58 (M): C 171.600 171.600 173.329 -1.729 RESID 58 (M): CA 53.500 53.500 51.704 1.796 RESID 58 (M): CB 32.700 32.700 32.883 -0.183 RESID 58 (M): H 7.970 7.970 7.638 0.332 RESID 59 (P): HA 4.450 4.450 4.487 -0.037 RESID 59 (P): C 177.400 177.400 178.322 -0.922 RESID 59 (P): CA 63.100 63.100 62.656 0.444 RESID 59 (P): CB 31.900 31.900 32.620 -0.720 RESID 60 (S): N 114.900 114.900 116.368 -1.468 RESID 60 (S): HA 4.340 4.340 4.020 0.320 RESID 60 (S): C 174.700 174.700 176.357 -1.657 RESID 60 (S): CA 59.100 59.100 61.746 -2.646 RESID 60 (S): CB 63.200 63.200 62.720 0.480 RESID 60 (S): H 8.360 8.360 8.875 -0.515 RESID 61 (N): N 120.800 120.800 119.497 1.303 RESID 61 (N): HA 4.810 4.810 4.496 0.314 RESID 61 (N): C 175.500 175.500 176.099 -0.599 RESID 61 (N): CA 53.000 53.000 55.530 -2.530 RESID 61 (N): CB 37.900 37.900 38.357 -0.457 RESID 61 (N): H 7.990 7.990 8.090 -0.100 RESID 62 (C): N 117.800 117.800 116.619 1.181 RESID 62 (C): HA 4.590 4.590 4.375 0.215 RESID 62 (C): C 175.300 175.300 174.668 0.632 RESID 62 (C): CA 59.200 59.200 60.143 -0.943 RESID 62 (C): CB 27.400 27.400 27.500 -0.100 RESID 62 (C): H 8.260 8.260 7.751 0.509 RESID 63 (G): N 111.300 111.300 108.470 2.830 RESID 63 (G): C 175.600 175.600 175.638 -0.038 RESID 63 (G): CA 46.300 46.300 45.124 1.176 RESID 63 (G): H 8.520 8.520 7.740 0.780 RESID 64 (L): N 122.400 122.400 120.531 1.869 RESID 64 (L): HA 4.050 4.050 4.171 -0.121 RESID 64 (L): C 177.900 177.900 177.294 0.606 RESID 64 (L): CA 57.600 57.600 56.382 1.218 RESID 64 (L): CB 42.000 42.000 41.396 0.604 RESID 64 (L): H 7.910 7.910 8.302 -0.392 RESID 65 (E): N 117.900 117.900 116.411 1.489 RESID 65 (E): HA 3.910 3.910 3.998 -0.088 RESID 65 (E): C 179.100 179.100 177.295 1.805 RESID 65 (E): CA 60.000 60.000 57.941 2.059 RESID 65 (E): CB 28.400 28.400 29.013 -0.613 RESID 65 (E): H 8.660 8.660 8.306 0.354 RESID 66 (E): N 120.000 120.000 120.780 -0.780 RESID 66 (E): HA 4.120 4.120 4.075 0.045 RESID 66 (E): C 178.200 178.200 178.639 -0.439 RESID 66 (E): CA 59.100 59.100 58.982 0.118 RESID 66 (E): CB 29.100 29.100 29.471 -0.371 RESID 66 (E): H 8.220 8.220 7.982 0.238 RESID 67 (K): N 119.300 119.300 116.688 2.612 RESID 67 (K): HA 4.140 4.140 4.155 -0.015 RESID 67 (K): C 179.400 179.400 178.298 1.102 RESID 67 (K): CA 58.900 58.900 57.146 1.754 RESID 67 (K): CB 32.100 32.100 31.861 0.239 RESID 67 (K): H 7.780 7.780 7.616 0.164 RESID 68 (I): N 118.400 118.400 119.662 -1.262 RESID 68 (I): HA 3.720 3.720 3.894 -0.174 RESID 68 (I): C 177.800 177.800 177.942 -0.142 RESID 68 (I): CA 64.500 64.500 63.654 0.846 RESID 68 (I): CB 37.300 37.300 38.096 -0.796 RESID 68 (I): H 8.230 8.230 7.594 0.636 RESID 69 (A): N 122.900 122.900 121.817 1.083 RESID 69 (A): HA 4.220 4.220 4.037 0.183 RESID 69 (A): C 179.600 179.600 178.624 0.976 RESID 69 (A): CA 54.400 54.400 54.844 -0.444 RESID 69 (A): CB 17.900 17.900 18.424 -0.523 RESID 69 (A): H 8.070 8.070 8.159 -0.089 RESID 70 (N): N 115.400 115.400 115.640 -0.240 RESID 70 (N): HA 4.870 4.870 4.676 0.194 RESID 70 (N): C 176.500 176.500 176.642 -0.142 RESID 70 (N): CA 54.300 54.300 54.583 -0.283 RESID 70 (N): CB 38.700 38.700 39.618 -0.918 RESID 70 (N): H 7.880 7.880 7.965 -0.085 RESID 71 (L): N 120.600 120.600 117.662 2.938 RESID 71 (L): HA 4.330 4.330 4.618 -0.288 RESID 71 (L): C 178.300 178.300 177.259 1.041 RESID 71 (L): CA 56.300 56.300 54.612 1.688 RESID 71 (L): CB 42.300 42.300 42.285 0.015 RESID 71 (L): H 7.820 7.820 7.348 0.472 RESID 72 (G): N 106.800 106.800 108.460 -1.660 RESID 72 (G): C 174.400 174.400 175.658 -1.258 RESID 72 (G): CA 45.700 45.700 44.890 0.810 RESID 72 (G): H 8.240 8.240 7.716 0.524 RESID 73 (S): N 115.600 115.600 118.290 -2.690 RESID 73 (S): HA 4.570 4.570 4.222 0.348 RESID 73 (S): C 175.000 175.000 174.646 0.354 RESID 73 (S): CA 58.900 58.900 60.628 -1.728 RESID 73 (S): CB 63.600 63.600 63.628 -0.028 RESID 73 (S): H 8.220 8.220 8.766 -0.546 RESID 74 (C): N 119.300 119.300 118.470 0.830 RESID 74 (C): HA 4.650 4.650 4.572 0.078 RESID 74 (C): C 174.500 174.500 173.359 1.141 RESID 74 (C): CA 58.700 58.700 58.032 0.668 RESID 74 (C): CB 27.700 27.700 27.714 -0.014 RESID 74 (C): H 8.260 8.260 7.800 0.460 RESID 75 (N): N 120.000 120.000 122.085 -2.085 RESID 75 (N): HA 4.840 4.840 4.689 0.151 RESID 75 (N): C 174.700 174.700 175.236 -0.536 RESID 75 (N): CA 53.800 53.800 53.725 0.075 RESID 75 (N): CB 38.900 38.900 39.415 -0.515 RESID 75 (N): H 8.430 8.430 8.549 -0.119 RESID 76 (D): N 119.200 119.200 120.484 -1.284 RESID 76 (D): HA 4.670 4.670 4.403 0.267 RESID 76 (D): C 175.500 175.500 177.697 -2.197 RESID 76 (D): CA 54.400 54.400 56.855 -2.455 RESID 76 (D): CB 40.600 40.600 41.002 -0.402 RESID 76 (D): H 8.300 8.300 8.747 -0.447 RESID 77 (S): N 112.800 112.800 112.147 0.653 RESID 77 (S): HA 4.260 4.260 4.225 0.035 RESID 77 (S): C 173.300 173.300 174.753 -1.453 RESID 77 (S): CA 59.000 59.000 59.116 -0.116 RESID 77 (S): CB 63.100 63.100 63.056 0.044 RESID 77 (S): H 8.220 8.220 8.108 0.112 RESID 78 (K): N 120.600 120.600 117.655 2.945 RESID 78 (K): HA 4.560 4.560 4.018 0.542 RESID 78 (K): C 175.300 175.300 176.690 -1.390 RESID 78 (K): CA 55.600 55.600 57.286 -1.686 RESID 78 (K): CB 33.300 33.300 32.339 0.961 RESID 78 (K): H 7.930 7.930 7.346 0.584 RESID 79 (L): N 123.700 123.700 120.488 3.212 RESID 79 (L): HA 4.780 4.780 4.374 0.406 RESID 79 (L): C 176.100 176.100 177.072 -0.972 RESID 79 (L): CA 54.200 54.200 55.920 -1.720 RESID 79 (L): CB 42.000 42.000 42.881 -0.881 RESID 79 (L): H 9.020 9.020 8.621 0.399 RESID 80 (E): N 121.200 121.200 117.771 3.429 RESID 80 (E): HA 4.900 4.900 5.135 -0.235 RESID 80 (E): C 177.100 177.100 177.197 -0.097 RESID 80 (E): CA 55.200 55.200 54.578 0.622 RESID 80 (E): CB 31.600 31.600 32.834 -1.234 RESID 80 (E): H 8.630 8.630 8.312 0.318 RESID 81 (F): N 123.500 123.500 123.065 0.435 RESID 81 (F): HA 3.530 3.530 2.807 0.723 RESID 81 (F): C 177.000 177.000 176.831 0.169 RESID 81 (F): CA 62.300 62.300 63.043 -0.743 RESID 81 (F): CB 38.500 38.500 39.264 -0.764 RESID 81 (F): H 9.360 9.360 8.942 0.418 RESID 82 (R): N 116.500 116.500 116.139 0.361 RESID 82 (R): HA 4.040 4.040 4.139 -0.099 RESID 82 (R): C 178.000 178.000 177.602 0.398 RESID 82 (R): CA 59.200 59.200 58.543 0.657 RESID 82 (R): CB 29.200 29.200 29.538 -0.338 RESID 82 (R): H 8.940 8.940 8.676 0.264 RESID 83 (S): N 115.700 115.700 115.468 0.232 RESID 83 (S): HA 4.510 4.510 4.455 0.055 RESID 83 (S): C 175.800 175.800 176.106 -0.306 RESID 83 (S): CA 61.700 61.700 60.559 1.141 RESID 83 (S): CB 62.700 62.700 64.029 -1.329 RESID 83 (S): H 7.610 7.610 7.773 -0.163 RESID 84 (F): N 122.200 122.200 123.925 -1.725 RESID 84 (F): HA 4.220 4.220 4.254 -0.034 RESID 84 (F): C 175.000 175.000 176.768 -1.768 RESID 84 (F): CA 60.000 60.000 61.344 -1.344 RESID 84 (F): CB 39.200 39.200 39.522 -0.322 RESID 84 (F): H 7.490 7.490 8.358 -0.868 RESID 85 (W): N 120.700 120.700 119.415 1.285 RESID 85 (W): HA 3.760 3.760 4.192 -0.432 RESID 85 (W): CA 59.800 59.800 60.760 -0.960 RESID 85 (W): CB 29.200 29.200 29.563 -0.363 RESID 85 (W): H 8.770 8.770 8.192 0.578 RESID 86 (E): N 119.100 119.100 117.767 1.333 RESID 86 (E): HA 4.080 4.080 3.875 0.205 RESID 86 (E): C 179.100 179.100 178.723 0.377 RESID 86 (E): CA 59.300 59.300 59.091 0.209 RESID 86 (E): CB 29.500 29.500 29.369 0.131 RESID 86 (E): H 8.150 8.150 7.830 0.320 RESID 87 (L): N 120.800 120.800 119.306 1.494 RESID 87 (L): HA 4.050 4.050 3.913 0.137 RESID 87 (L): C 178.900 178.900 178.685 0.215 RESID 87 (L): CA 57.900 57.900 56.958 0.942 RESID 87 (L): CB 41.300 41.300 41.592 -0.291 RESID 87 (L): H 7.600 7.600 7.287 0.313 RESID 88 (I): N 115.200 115.200 119.462 -4.262 RESID 88 (I): HA 3.580 3.580 3.466 0.114 RESID 88 (I): C 177.300 177.300 177.678 -0.378 RESID 88 (I): CA 63.000 63.000 64.966 -1.966 RESID 88 (I): CB 35.600 35.600 36.908 -1.308 RESID 88 (I): H 7.960 7.960 7.207 0.753 RESID 89 (G): N 108.100 108.100 107.789 0.311 RESID 89 (G): C 175.700 175.700 175.082 0.618 RESID 89 (G): CA 45.400 45.400 46.733 -1.333 RESID 89 (G): H 7.620 7.620 7.485 0.135 RESID 90 (E): N 120.000 120.000 121.735 -1.735 RESID 90 (E): HA 3.960 3.960 4.074 -0.114 RESID 90 (E): C 179.100 179.100 178.624 0.476 RESID 90 (E): CA 58.200 58.200 57.646 0.554 RESID 90 (E): CB 28.800 28.800 29.554 -0.754 RESID 90 (E): H 7.410 7.410 7.535 -0.125 RESID 91 (A): N 122.400 122.400 123.288 -0.888 RESID 91 (A): HA 4.020 4.020 3.952 0.068 RESID 91 (A): C 178.700 178.700 178.714 -0.014 RESID 91 (A): CA 54.000 54.000 54.753 -0.753 RESID 91 (A): CB 18.000 18.000 18.300 -0.300 RESID 91 (A): H 7.610 7.610 7.618 -0.008 RESID 92 (A): N 118.000 118.000 116.921 1.079 RESID 92 (A): HA 3.670 3.670 4.163 -0.493 RESID 92 (A): C 177.900 177.900 177.204 0.696 RESID 92 (A): CA 53.900 53.900 53.194 0.706 RESID 92 (A): CB 17.900 17.900 18.248 -0.348 RESID 92 (A): H 7.740 7.740 7.838 -0.098 RESID 93 (K): N 114.600 114.600 116.217 -1.617 RESID 93 (K): HA 3.770 3.770 4.245 -0.475 RESID 93 (K): C 177.000 177.000 177.319 -0.319 RESID 93 (K): CA 57.500 57.500 57.276 0.224 RESID 93 (K): CB 31.800 31.800 32.696 -0.896 RESID 93 (K): H 7.200 7.200 7.419 -0.219 RESID 94 (S): N 113.000 113.000 113.767 -0.767 RESID 94 (S): HA 4.450 4.450 4.439 0.011 RESID 94 (S): C 174.500 174.500 174.542 -0.042 RESID 94 (S): CA 58.800 58.800 59.693 -0.893 RESID 94 (S): CB 63.900 63.900 64.602 -0.702 RESID 94 (S): H 7.530 7.530 7.728 -0.198 RESID 95 (V): N 122.100 122.100 122.503 -0.403 RESID 95 (V): HA 3.940 3.940 4.204 -0.264 RESID 95 (V): C 175.400 175.400 174.207 1.193 RESID 95 (V): CA 63.200 63.200 61.314 1.886 RESID 95 (V): CB 31.500 31.500 31.318 0.182 RESID 95 (V): H 7.440 7.440 7.679 -0.239 RESID 96 (K): N 126.300 126.300 125.921 0.379 RESID 96 (K): HA 4.400 4.400 4.660 -0.260 RESID 96 (K): C 176.000 176.000 175.601 0.399 RESID 96 (K): CA 55.500 55.500 55.471 0.028 RESID 96 (K): CB 32.500 32.500 35.042 -2.542 RESID 96 (K): H 8.470 8.470 8.194 0.276 RESID 97 (L): N 123.400 123.400 122.772 0.628 RESID 97 (L): HA 4.410 4.410 4.378 0.032 RESID 97 (L): C 176.700 176.700 178.648 -1.948 RESID 97 (L): CA 54.400 54.400 55.185 -0.785 RESID 97 (L): CB 42.300 42.300 42.934 -0.634 RESID 97 (L): H 8.140 8.140 8.537 -0.397 RESID 98 (E): N 121.400 121.400 122.210 -0.810 RESID 98 (E): HA 4.340 4.340 4.166 0.174 RESID 98 (E): C 175.900 175.900 175.879 0.021 RESID 98 (E): CA 56.200 56.200 56.562 -0.362 RESID 98 (E): CB 30.100 30.100 28.434 1.666 RESID 98 (E): H 8.320 8.320 8.702 -0.382 RESID 99 (R): N 122.800 122.800 122.256 0.544 RESID 99 (R): HA 4.810 4.810 4.302 0.508 RESID 99 (R): C 173.900 173.900 174.607 -0.707 RESID 99 (R): CA 53.600 53.600 54.846 -1.246 RESID 99 (R): CB 29.900 29.900 30.541 -0.641 RESID 99 (R): H 8.280 8.280 7.494 0.786 RESID 100 (P): HA 4.520 4.520 4.422 0.098 RESID 100 (P): C 176.700 176.700 175.814 0.886 RESID 100 (P): CA 62.800 62.800 62.946 -0.146 RESID 100 (P): CB 31.700 31.700 32.025 -0.325 RESID 101 (V): N 120.500 120.500 123.335 -2.835 RESID 101 (V): HA 4.130 4.130 4.304 -0.174 RESID 101 (V): C 176.000 176.000 176.223 -0.223 RESID 101 (V): CA 62.100 62.100 61.779 0.321 RESID 101 (V): CB 32.200 32.200 34.129 -1.929 RESID 101 (V): H 8.230 8.230 8.251 -0.021 RESID 102 (R): N 124.600 124.600 126.549 -1.949 RESID 102 (R): HA 4.420 4.420 4.529 -0.109 RESID 102 (R): C 176.400 176.400 176.102 0.298 RESID 102 (R): CA 55.900 55.900 55.971 -0.071 RESID 102 (R): CB 30.700 30.700 30.884 -0.184 RESID 102 (R): H 8.390 8.390 8.888 -0.498 RESID 103 (G): N 110.400 110.400 106.550 3.850 RESID 103 (G): C 172.900 172.900 173.166 -0.266 RESID 103 (G): CA 45.000 45.000 44.324 0.676 RESID 103 (G): H 8.400 8.400 7.682 0.718 N HA C CA CB H RESID 6 (S): 3.646 0.424 -0.050 -0.469 0.690 0.490 RESID 7 (A): 4.646 0.407 0.446 -0.657 0.898 -0.117 RESID 8 (N): 0.271 0.256 -0.821 -0.905 0.546 0.258 RESID 9 (A): -0.566 0.224 -0.568 -1.147 1.321 -0.576 RESID 10 (E): 0.568 0.155 -0.983 -1.501 -0.055 0.598 RESID 11 (D): 1.521 0.015 0.113 -0.728 -0.917 0.424 RESID 12 (A): 2.019 0.053 1.805 -0.527 1.123 -0.237 RESID 13 (Q): 2.349 -0.017 -0.205 0.651 -0.227 0.591 RESID 14 (E): 1.409 0.180 0.137 -1.110 0.229 0.282 RESID 15 (F): 2.959 0.050 -0.018 -0.605 -0.547 1.084 RESID 16 (S): 1.789 0.441 -0.782 -1.157 0.946 0.853 RESID 17 (D): -0.070 0.090 1.374 0.752 -0.805 0.427 RESID 18 (V): 0.762 -0.062 -0.861 0.086 0.317 0.593 RESID 19 (E): 2.263 -0.344 -0.387 1.248 -0.986 0.245 RESID 20 (R): 0.230 -0.052 0.477 0.548 -0.454 0.489 RESID 21 (A): -0.571 0.279 -0.117 0.156 -0.569 0.040 RESID 22 (I): 0.336 0.046 -0.532 0.399 -0.332 -0.105 RESID 23 (E): 0.214 0.062 -0.746 0.513 0.068 0.336 RESID 24 (T): 1.650 -0.091 -0.060 0.247 -0.568 0.383 RESID 25 (L): 5.348 -0.255 0.322 1.554 0.033 0.576 RESID 26 (I): 0.481 0.057 0.077 0.970 -1.388 1.085 RESID 27 (K): -0.012 0.452 0.845 0.874 0.694 0.367 RESID 28 (N): -0.673 -0.293 -1.449 1.278 1.599 -0.044 RESID 29 (F): -2.470 0.002 -0.945 -0.404 -0.311 -0.545 RESID 30 (H): -3.278 -0.071 0.353 -0.781 -0.204 0.321 RESID 31 (Q): 0.253 -0.026 -1.203 -0.557 -0.966 0.252 RESID 32 (Y): -1.679 -0.315 0.450 2.019 0.228 -0.314 RESID 33 (S): 0.732 0.110 0.871 0.010 0.485 -0.157 RESID 34 (V): 4.660 0.050 1.203 0.279 0.110 0.523 RESID 35 (E): 2.474 -0.083 0.126 0.702 -0.843 0.579 RESID 36 (G): 1.648 ----- -1.044 0.627 ----- 0.490 RESID 37 (G): 1.744 ----- -0.500 1.076 ----- -0.323 RESID 38 (K): -0.411 0.564 -0.586 -3.254 1.143 0.205 RESID 39 (E): 2.273 0.217 -0.499 -0.567 0.076 0.491 RESID 40 (T): -1.351 0.201 0.064 -0.371 0.238 -0.148 RESID 41 (L): -1.872 0.461 1.572 -0.051 -0.177 0.123 RESID 42 (T): 3.163 0.038 0.950 0.594 -2.178 0.770 RESID 43 (P): ----- 0.023 -0.386 -0.100 -0.078 ----- RESID 44 (S): -1.041 -0.078 -0.244 -0.278 -0.720 -0.588 RESID 45 (E): 2.258 -0.021 0.581 1.075 0.227 -0.298 RESID 46 (L): -3.998 0.127 -1.117 -1.121 -1.099 0.057 RESID 47 (R): 1.132 -0.105 0.365 0.008 -0.895 0.068 RESID 48 (D): 2.489 -0.027 -1.815 0.124 -1.607 0.057 RESID 49 (L): 4.177 -0.663 0.792 1.384 0.202 0.278 RESID 50 (V): -2.722 -0.086 0.407 -0.595 0.268 0.444 RESID 51 (T): 0.614 -0.119 -0.294 0.636 0.087 0.496 RESID 52 (Q): -2.074 -0.113 0.954 0.135 -1.194 0.497 RESID 53 (Q): -3.115 0.270 0.624 -1.006 -2.874 0.408 RESID 54 (L): -1.147 0.348 1.957 1.388 0.088 0.281 RESID 55 (P): ----- 0.196 1.023 0.376 -1.004 ----- RESID 56 (H): -0.156 0.089 -0.307 -0.352 -1.075 1.697 RESID 57 (L): -2.247 0.007 0.789 -0.525 -0.053 -0.067 RESID 58 (M): 1.737 -0.318 -1.729 1.796 -0.183 0.332 RESID 59 (P): ----- -0.037 -0.922 0.444 -0.720 ----- RESID 60 (S): -1.468 0.320 -1.657 -2.646 0.480 -0.515 RESID 61 (N): 1.303 0.314 -0.599 -2.530 -0.457 -0.100 RESID 62 (C): 1.181 0.215 0.632 -0.943 -0.100 0.509 RESID 63 (G): 2.830 ----- -0.038 1.176 ----- 0.780 RESID 64 (L): 1.869 -0.121 0.606 1.218 0.604 -0.392 RESID 65 (E): 1.489 -0.088 1.805 2.059 -0.613 0.354 RESID 66 (E): -0.780 0.045 -0.439 0.118 -0.371 0.238 RESID 67 (K): 2.612 -0.015 1.102 1.754 0.239 0.164 RESID 68 (I): -1.262 -0.174 -0.142 0.846 -0.796 0.636 RESID 69 (A): 1.083 0.183 0.976 -0.444 -0.523 -0.089 RESID 70 (N): -0.240 0.194 -0.142 -0.283 -0.918 -0.085 RESID 71 (L): 2.938 -0.288 1.041 1.688 0.015 0.472 RESID 72 (G): -1.660 ----- -1.258 0.810 ----- 0.524 RESID 73 (S): -2.690 0.348 0.354 -1.728 -0.028 -0.546 RESID 74 (C): 0.830 0.078 1.141 0.668 -0.014 0.460 RESID 75 (N): -2.085 0.151 -0.536 0.075 -0.515 -0.119 RESID 76 (D): -1.284 0.267 -2.197 -2.455 -0.402 -0.447 RESID 77 (S): 0.653 0.035 -1.453 -0.116 0.044 0.112 RESID 78 (K): 2.945 0.542 -1.390 -1.686 0.961 0.584 RESID 79 (L): 3.212 0.406 -0.972 -1.720 -0.881 0.399 RESID 80 (E): 3.429 -0.235 -0.097 0.622 -1.234 0.318 RESID 81 (F): 0.435 0.723 0.169 -0.743 -0.764 0.418 RESID 82 (R): 0.361 -0.099 0.398 0.657 -0.338 0.264 RESID 83 (S): 0.232 0.055 -0.306 1.141 -1.329 -0.163 RESID 84 (F): -1.725 -0.034 -1.768 -1.344 -0.322 -0.868 RESID 85 (W): 1.285 -0.432 ----- -0.960 -0.363 0.578 RESID 86 (E): 1.333 0.205 0.377 0.209 0.131 0.320 RESID 87 (L): 1.494 0.137 0.215 0.942 -0.291 0.313 RESID 88 (I): -4.262 0.114 -0.378 -1.966 -1.308 0.753 RESID 89 (G): 0.311 ----- 0.618 -1.333 ----- 0.135 RESID 90 (E): -1.735 -0.114 0.476 0.554 -0.754 -0.125 RESID 91 (A): -0.888 0.068 -0.014 -0.753 -0.300 -0.008 RESID 92 (A): 1.079 -0.493 0.696 0.706 -0.348 -0.098 RESID 93 (K): -1.617 -0.475 -0.319 0.224 -0.896 -0.219 RESID 94 (S): -0.767 0.011 -0.042 -0.893 -0.702 -0.198 RESID 95 (V): -0.403 -0.264 1.193 1.886 0.182 -0.239 RESID 96 (K): 0.379 -0.260 0.399 0.028 -2.542 0.276 RESID 97 (L): 0.628 0.032 -1.948 -0.785 -0.634 -0.397 RESID 98 (E): -0.810 0.174 0.021 -0.362 1.666 -0.382 RESID 99 (R): 0.544 0.508 -0.707 -1.246 -0.641 0.786 RESID 100 (P): ----- 0.098 0.886 -0.146 -0.325 ----- RESID 101 (V): -2.835 -0.174 -0.223 0.321 -1.929 -0.021 RESID 102 (R): -1.949 -0.109 0.298 -0.071 -0.184 -0.498 RESID 103 (G): 3.850 ----- -0.266 0.676 ----- 0.718 DATA CS_STAT_INFO N RMS: 2.086 ppm Count: 95 Average Difference: -0.480 +/- 2.040 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 95 Average Difference: -0.027 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 98 Average Difference: 0.068 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 99 Average Difference: 0.045 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 0.854 ppm Count: 93 Average Difference: 0.296 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 95 Average Difference: -0.197 +/- 0.430 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 122.559 1.541 RESID 5 (R): HA 4.050 4.050 4.573 -0.523 RESID 5 (R): C 173.800 173.800 175.039 -1.239 RESID 5 (R): CA 56.000 56.000 55.440 0.560 RESID 5 (R): CB 30.700 30.700 32.507 -1.806 RESID 5 (R): H 8.570 8.570 8.497 0.073 RESID 6 (S): N 117.500 117.500 115.580 1.920 RESID 6 (S): HA 4.510 4.510 4.660 -0.150 RESID 6 (S): C 174.100 174.100 173.968 0.132 RESID 6 (S): CA 58.000 58.000 57.993 0.007 RESID 6 (S): CB 63.700 63.700 64.632 -0.932 RESID 6 (S): H 8.370 8.370 8.333 0.037 RESID 7 (A): N 125.900 125.900 123.299 2.601 RESID 7 (A): HA 4.400 4.400 4.440 -0.040 RESID 7 (A): C 177.200 177.200 176.147 1.053 RESID 7 (A): CA 52.600 52.600 51.925 0.675 RESID 7 (A): CB 19.000 19.000 19.363 -0.363 RESID 7 (A): H 8.410 8.410 8.353 0.057 RESID 8 (N): N 117.400 117.400 116.626 0.774 RESID 8 (N): HA 4.770 4.770 4.870 -0.100 RESID 8 (N): C 174.900 174.900 175.373 -0.473 RESID 8 (N): CA 52.900 52.900 52.672 0.228 RESID 8 (N): CB 38.800 38.800 40.085 -1.285 RESID 8 (N): H 8.360 8.360 7.577 0.783 RESID 9 (A): N 124.400 124.400 121.593 2.807 RESID 9 (A): HA 4.350 4.350 3.635 0.715 RESID 9 (A): C 177.800 177.800 176.603 1.197 RESID 9 (A): CA 52.700 52.700 53.552 -0.852 RESID 9 (A): CB 18.900 18.900 17.443 1.457 RESID 9 (A): H 8.270 8.270 9.213 -0.943 RESID 10 (E): N 119.300 119.300 117.467 1.833 RESID 10 (E): HA 4.310 4.310 4.152 0.158 RESID 10 (E): C 176.400 176.400 177.787 -1.387 RESID 10 (E): CA 56.900 56.900 58.565 -1.665 RESID 10 (E): CB 29.600 29.600 29.969 -0.369 RESID 10 (E): H 8.470 8.470 8.496 -0.026 RESID 11 (D): N 120.600 120.600 118.231 2.369 RESID 11 (D): HA 4.610 4.610 4.621 -0.011 RESID 11 (D): C 176.100 176.100 175.503 0.597 RESID 11 (D): CA 54.300 54.300 54.249 0.051 RESID 11 (D): CB 40.800 40.800 40.965 -0.165 RESID 11 (D): H 8.200 8.200 8.452 -0.252 RESID 12 (A): N 123.800 123.800 121.065 2.735 RESID 12 (A): HA 4.090 4.090 3.873 0.217 RESID 12 (A): C 177.800 177.800 176.049 1.751 RESID 12 (A): CA 52.500 52.500 52.945 -0.445 RESID 12 (A): CB 18.800 18.800 16.895 1.905 RESID 12 (A): H 8.070 8.070 8.131 -0.061 RESID 13 (Q): N 118.500 118.500 116.870 1.630 RESID 13 (Q): HA 4.270 4.270 4.203 0.067 RESID 13 (Q): C 175.700 175.700 176.938 -1.238 RESID 13 (Q): CA 55.900 55.900 55.898 0.002 RESID 13 (Q): CB 29.100 29.100 30.205 -1.105 RESID 13 (Q): H 8.230 8.230 8.325 -0.095 RESID 14 (E): N 120.600 120.600 119.598 1.002 RESID 14 (E): HA 4.300 4.300 4.110 0.190 RESID 14 (E): C 175.800 175.800 176.230 -0.430 RESID 14 (E): CA 55.800 55.800 58.122 -2.322 RESID 14 (E): CB 29.900 29.900 29.502 0.398 RESID 14 (E): H 8.100 8.100 8.393 -0.293 RESID 15 (F): N 121.100 121.100 117.153 3.947 RESID 15 (F): HA 4.880 4.880 5.003 -0.123 RESID 15 (F): C 176.900 176.900 176.368 0.532 RESID 15 (F): CA 55.300 55.300 54.691 0.609 RESID 15 (F): CB 39.300 39.300 41.123 -1.823 RESID 15 (F): H 8.030 8.030 7.345 0.685 RESID 16 (S): N 119.400 119.400 116.785 2.615 RESID 16 (S): HA 4.850 4.850 4.418 0.432 RESID 16 (S): C 174.800 174.800 175.504 -0.704 RESID 16 (S): CA 57.000 57.000 58.435 -1.435 RESID 16 (S): CB 65.600 65.600 64.568 1.032 RESID 16 (S): H 9.530 9.530 9.133 0.397 RESID 17 (D): N 121.300 121.300 121.673 -0.373 RESID 17 (D): HA 4.550 4.550 4.477 0.073 RESID 17 (D): C 179.700 179.700 178.456 1.244 RESID 17 (D): CA 58.000 58.000 57.576 0.424 RESID 17 (D): CB 39.500 39.500 40.507 -1.007 RESID 17 (D): H 9.270 9.270 8.903 0.367 RESID 18 (V): N 120.600 120.600 119.595 1.005 RESID 18 (V): HA 3.680 3.680 3.826 -0.146 RESID 18 (V): C 176.900 176.900 176.967 -0.067 RESID 18 (V): CA 66.500 66.500 65.077 1.423 RESID 18 (V): CB 31.900 31.900 31.930 -0.030 RESID 18 (V): H 8.230 8.230 7.757 0.473 RESID 19 (E): N 121.000 121.000 120.142 0.858 RESID 19 (E): HA 3.740 3.740 4.055 -0.315 RESID 19 (E): C 178.600 178.600 179.127 -0.527 RESID 19 (E): CA 60.000 60.000 59.507 0.493 RESID 19 (E): CB 28.700 28.700 29.496 -0.796 RESID 19 (E): H 8.180 8.180 7.604 0.576 RESID 20 (R): N 118.100 118.100 119.041 -0.941 RESID 20 (R): HA 4.300 4.300 4.555 -0.255 RESID 20 (R): C 178.700 178.700 178.548 0.152 RESID 20 (R): CA 59.100 59.100 59.220 -0.120 RESID 20 (R): CB 29.700 29.700 30.226 -0.526 RESID 20 (R): H 8.920 8.920 8.781 0.139 RESID 21 (A): N 123.800 123.800 123.576 0.224 RESID 21 (A): HA 4.420 4.420 4.228 0.192 RESID 21 (A): C 179.300 179.300 179.420 -0.120 RESID 21 (A): CA 55.200 55.200 55.065 0.135 RESID 21 (A): CB 17.900 17.900 18.325 -0.425 RESID 21 (A): H 8.060 8.060 7.645 0.415 RESID 22 (I): N 118.200 118.200 118.451 -0.251 RESID 22 (I): HA 3.720 3.720 3.714 0.006 RESID 22 (I): C 177.500 177.500 178.326 -0.826 RESID 22 (I): CA 66.000 66.000 65.623 0.377 RESID 22 (I): CB 37.400 37.400 37.688 -0.288 RESID 22 (I): H 8.010 8.010 7.735 0.275 RESID 23 (E): N 120.100 120.100 119.582 0.518 RESID 23 (E): HA 3.960 3.960 4.046 -0.086 RESID 23 (E): C 178.000 178.000 179.176 -1.176 RESID 23 (E): CA 60.300 60.300 59.908 0.392 RESID 23 (E): CB 29.500 29.500 29.374 0.126 RESID 23 (E): H 8.450 8.450 8.022 0.428 RESID 24 (T): N 117.300 117.300 117.025 0.275 RESID 24 (T): HA 4.010 4.010 4.217 -0.207 RESID 24 (T): C 177.000 177.000 176.953 0.047 RESID 24 (T): CA 67.100 67.100 66.352 0.748 RESID 24 (T): CB 68.200 68.200 68.649 -0.449 RESID 24 (T): H 8.720 8.720 7.831 0.889 RESID 25 (L): N 123.400 123.400 121.976 1.424 RESID 25 (L): HA 4.280 4.280 4.295 -0.015 RESID 25 (L): C 178.200 178.200 179.005 -0.805 RESID 25 (L): CA 59.300 59.300 57.987 1.312 RESID 25 (L): CB 41.700 41.700 41.749 -0.049 RESID 25 (L): H 8.150 8.150 7.883 0.267 RESID 26 (I): N 119.500 119.500 120.635 -1.135 RESID 26 (I): HA 4.000 4.000 3.845 0.155 RESID 26 (I): C 177.900 177.900 178.467 -0.567 RESID 26 (I): CA 64.100 64.100 65.147 -1.047 RESID 26 (I): CB 37.300 37.300 38.023 -0.723 RESID 26 (I): H 8.510 8.510 7.906 0.604 RESID 27 (K): N 120.500 120.500 119.058 1.442 RESID 27 (K): HA 4.150 4.150 4.084 0.066 RESID 27 (K): C 179.600 179.600 179.304 0.296 RESID 27 (K): CA 60.100 60.100 59.643 0.457 RESID 27 (K): CB 32.000 32.000 31.629 0.371 RESID 27 (K): H 9.000 9.000 8.658 0.342 RESID 28 (N): N 117.300 117.300 117.182 0.118 RESID 28 (N): HA 4.560 4.560 4.766 -0.206 RESID 28 (N): C 176.000 176.000 177.928 -1.928 RESID 28 (N): CA 57.700 57.700 55.939 1.761 RESID 28 (N): CB 40.300 40.300 38.820 1.480 RESID 28 (N): H 7.990 7.990 7.774 0.216 RESID 29 (F): N 119.100 119.100 122.590 -3.490 RESID 29 (F): HA 3.910 3.910 3.693 0.217 RESID 29 (F): C 176.200 176.200 176.742 -0.542 RESID 29 (F): CA 61.200 61.200 61.618 -0.418 RESID 29 (F): CB 38.600 38.600 38.846 -0.246 RESID 29 (F): H 7.990 7.990 8.241 -0.251 RESID 30 (H): N 114.700 114.700 117.247 -2.547 RESID 30 (H): HA 4.320 4.320 4.441 -0.121 RESID 30 (H): C 177.400 177.400 178.064 -0.664 RESID 30 (H): CA 58.500 58.500 59.559 -1.058 RESID 30 (H): CB 29.600 29.600 29.795 -0.195 RESID 30 (H): H 8.180 8.180 7.685 0.495 RESID 31 (Q): N 118.500 118.500 117.823 0.677 RESID 31 (Q): HA 4.080 4.080 4.193 -0.113 RESID 31 (Q): C 176.600 176.600 178.204 -1.604 RESID 31 (Q): CA 57.800 57.800 57.892 -0.092 RESID 31 (Q): CB 28.400 28.400 28.406 -0.006 RESID 31 (Q): H 8.280 8.280 8.578 -0.298 RESID 32 (Y): N 115.700 115.700 118.151 -2.451 RESID 32 (Y): HA 4.210 4.210 4.416 -0.206 RESID 32 (Y): C 174.800 174.800 176.489 -1.689 RESID 32 (Y): CA 59.700 59.700 59.288 0.412 RESID 32 (Y): CB 38.700 38.700 39.185 -0.485 RESID 32 (Y): H 7.410 7.410 7.593 -0.183 RESID 33 (S): N 114.000 114.000 115.559 -1.559 RESID 33 (S): HA 4.530 4.530 4.418 0.112 RESID 33 (S): C 175.000 175.000 175.471 -0.471 RESID 33 (S): CA 57.200 57.200 58.533 -1.333 RESID 33 (S): CB 63.200 63.200 62.131 1.069 RESID 33 (S): H 7.260 7.260 7.693 -0.433 RESID 34 (V): N 126.600 126.600 121.858 4.742 RESID 34 (V): HA 4.010 4.010 4.187 -0.177 RESID 34 (V): C 177.800 177.800 176.434 1.366 RESID 34 (V): CA 64.400 64.400 63.722 0.678 RESID 34 (V): CB 32.100 32.100 31.856 0.244 RESID 34 (V): H 8.490 8.490 8.305 0.185 RESID 35 (E): N 122.100 122.100 121.557 0.543 RESID 35 (E): HA 4.250 4.250 4.439 -0.189 RESID 35 (E): C 177.800 177.800 177.914 -0.114 RESID 35 (E): CA 57.500 57.500 56.003 1.497 RESID 35 (E): CB 29.800 29.800 31.318 -1.518 RESID 35 (E): H 8.980 8.980 8.710 0.270 RESID 36 (G): N 108.500 108.500 107.781 0.719 RESID 36 (G): C 175.000 175.000 175.253 -0.253 RESID 36 (G): CA 45.300 45.300 44.801 0.499 RESID 36 (G): H 8.490 8.490 8.109 0.381 RESID 37 (G): N 108.700 108.700 105.694 3.006 RESID 37 (G): C 174.100 174.100 175.869 -1.769 RESID 37 (G): CA 45.800 45.800 44.836 0.965 RESID 37 (G): H 8.140 8.140 8.202 -0.062 RESID 38 (K): N 118.000 118.000 117.444 0.556 RESID 38 (K): HA 4.470 4.470 3.766 0.704 RESID 38 (K): C 176.000 176.000 176.710 -0.710 RESID 38 (K): CA 56.100 56.100 59.394 -3.294 RESID 38 (K): CB 32.700 32.700 31.023 1.677 RESID 38 (K): H 8.050 8.050 8.237 -0.187 RESID 39 (E): N 118.100 118.100 116.392 1.708 RESID 39 (E): HA 4.560 4.560 4.393 0.167 RESID 39 (E): C 175.600 175.600 176.459 -0.859 RESID 39 (E): CA 56.800 56.800 57.961 -1.161 RESID 39 (E): CB 30.200 30.200 30.293 -0.093 RESID 39 (E): H 8.630 8.630 8.294 0.336 RESID 40 (T): N 108.100 108.100 106.857 1.243 RESID 40 (T): HA 5.160 5.160 5.219 -0.059 RESID 40 (T): C 173.400 173.400 172.189 1.211 RESID 40 (T): CA 59.300 59.300 59.809 -0.508 RESID 40 (T): CB 72.100 72.100 72.482 -0.382 RESID 40 (T): H 7.490 7.490 7.534 -0.044 RESID 41 (L): N 120.700 120.700 122.327 -1.627 RESID 41 (L): HA 5.040 5.040 4.616 0.424 RESID 41 (L): C 177.000 177.000 175.271 1.729 RESID 41 (L): CA 53.300 53.300 53.449 -0.149 RESID 41 (L): CB 45.300 45.300 44.792 0.507 RESID 41 (L): H 8.660 8.660 8.544 0.116 RESID 42 (T): N 113.500 113.500 117.512 -4.012 RESID 42 (T): HA 5.000 5.000 4.682 0.318 RESID 42 (T): C 174.100 174.100 173.963 0.137 RESID 42 (T): CA 59.800 59.800 59.133 0.667 RESID 42 (T): CB 68.100 68.100 69.647 -1.547 RESID 42 (T): H 9.130 9.130 8.024 1.106 RESID 43 (P): HA 4.150 4.150 4.168 -0.018 RESID 43 (P): C 178.600 178.600 178.350 0.250 RESID 43 (P): CA 66.200 66.200 65.715 0.485 RESID 43 (P): CB 31.700 31.700 31.675 0.025 RESID 44 (S): N 111.600 111.600 113.072 -1.472 RESID 44 (S): HA 4.170 4.170 4.226 -0.056 RESID 44 (S): C 176.200 176.200 176.397 -0.197 RESID 44 (S): CA 61.500 61.500 61.832 -0.332 RESID 44 (S): CB 62.200 62.200 63.127 -0.927 RESID 44 (S): H 8.090 8.090 7.858 0.232 RESID 45 (E): N 123.900 123.900 121.423 2.477 RESID 45 (E): HA 4.260 4.260 4.229 0.031 RESID 45 (E): C 179.000 179.000 178.289 0.711 RESID 45 (E): CA 59.100 59.100 58.125 0.975 RESID 45 (E): CB 29.700 29.700 29.111 0.589 RESID 45 (E): H 7.700 7.700 7.790 -0.090 RESID 46 (L): N 118.900 118.900 122.429 -3.529 RESID 46 (L): HA 4.080 4.080 3.991 0.089 RESID 46 (L): C 177.600 177.600 178.588 -0.988 RESID 46 (L): CA 57.300 57.300 58.116 -0.816 RESID 46 (L): CB 40.900 40.900 42.049 -1.149 RESID 46 (L): H 8.400 8.400 8.335 0.065 RESID 47 (R): N 119.300 119.300 116.642 2.658 RESID 47 (R): HA 3.770 3.770 3.957 -0.187 RESID 47 (R): C 178.900 178.900 178.336 0.564 RESID 47 (R): CA 60.000 60.000 59.266 0.734 RESID 47 (R): CB 29.000 29.000 29.437 -0.437 RESID 47 (R): H 8.260 8.260 7.967 0.293 RESID 48 (D): N 122.300 122.300 120.151 2.149 RESID 48 (D): HA 4.430 4.430 4.550 -0.120 RESID 48 (D): C 176.700 176.700 178.220 -1.520 RESID 48 (D): CA 57.500 57.500 56.993 0.507 RESID 48 (D): CB 39.400 39.400 41.255 -1.855 RESID 48 (D): H 8.160 8.160 7.709 0.451 RESID 49 (L): N 122.600 122.600 116.863 5.737 RESID 49 (L): HA 3.170 3.170 4.221 -1.051 RESID 49 (L): C 179.100 179.100 177.965 1.135 RESID 49 (L): CA 59.000 59.000 57.352 1.648 RESID 49 (L): CB 41.300 41.300 41.814 -0.514 RESID 49 (L): H 7.980 7.980 7.836 0.144 RESID 50 (V): N 118.200 118.200 120.941 -2.741 RESID 50 (V): HA 3.550 3.550 3.671 -0.121 RESID 50 (V): C 178.800 178.800 178.625 0.175 RESID 50 (V): CA 66.400 66.400 66.747 -0.347 RESID 50 (V): CB 31.500 31.500 30.733 0.767 RESID 50 (V): H 8.390 8.390 7.935 0.455 RESID 51 (T): N 115.000 115.000 114.091 0.909 RESID 51 (T): HA 3.990 3.990 4.105 -0.115 RESID 51 (T): C 176.000 176.000 176.017 -0.017 RESID 51 (T): CA 65.800 65.800 65.132 0.668 RESID 51 (T): CB 68.900 68.900 68.880 0.020 RESID 51 (T): H 8.480 8.480 7.798 0.682 RESID 52 (Q): N 116.400 116.400 118.147 -1.747 RESID 52 (Q): HA 4.250 4.250 4.315 -0.065 RESID 52 (Q): C 178.300 178.300 177.326 0.974 RESID 52 (Q): CA 57.800 57.800 57.959 -0.159 RESID 52 (Q): CB 28.500 28.500 29.775 -1.275 RESID 52 (Q): H 8.180 8.180 8.021 0.160 RESID 53 (Q): N 112.100 112.100 115.304 -3.204 RESID 53 (Q): HA 4.850 4.850 4.511 0.339 RESID 53 (Q): C 176.900 176.900 176.224 0.676 RESID 53 (Q): CA 55.000 55.000 56.462 -1.462 RESID 53 (Q): CB 28.400 28.400 31.326 -2.926 RESID 53 (Q): H 8.490 8.490 8.179 0.311 RESID 54 (L): N 119.800 119.800 120.185 -0.385 RESID 54 (L): HA 5.250 5.250 4.931 0.319 RESID 54 (L): C 176.900 176.900 174.945 1.955 RESID 54 (L): CA 53.900 53.900 52.441 1.459 RESID 54 (L): CB 42.100 42.100 41.613 0.487 RESID 54 (L): H 7.920 7.920 7.437 0.483 RESID 55 (P): HA 4.470 4.470 4.267 0.203 RESID 55 (P): C 178.300 178.300 177.176 1.124 RESID 55 (P): CA 65.300 65.300 64.763 0.537 RESID 55 (P): CB 30.700 30.700 31.707 -1.007 RESID 56 (H): N 116.500 116.500 115.404 1.096 RESID 56 (H): HA 4.590 4.590 4.585 0.005 RESID 56 (H): C 176.300 176.300 176.188 0.112 RESID 56 (H): CA 57.800 57.800 58.122 -0.322 RESID 56 (H): CB 28.300 28.300 29.591 -1.292 RESID 56 (H): H 9.770 9.770 8.474 1.296 RESID 57 (L): N 116.600 116.600 118.706 -2.106 RESID 57 (L): HA 4.330 4.330 4.366 -0.036 RESID 57 (L): C 176.400 176.400 176.328 0.072 RESID 57 (L): CA 55.400 55.400 55.957 -0.557 RESID 57 (L): CB 42.500 42.500 43.151 -0.651 RESID 57 (L): H 7.830 7.830 7.958 -0.128 RESID 58 (M): N 118.000 118.000 116.979 1.021 RESID 58 (M): HA 4.540 4.540 4.778 -0.238 RESID 58 (M): C 171.600 171.600 173.532 -1.932 RESID 58 (M): CA 53.500 53.500 53.423 0.077 RESID 58 (M): CB 32.700 32.700 33.369 -0.669 RESID 58 (M): H 7.970 7.970 7.802 0.168 RESID 59 (P): HA 4.450 4.450 4.564 -0.114 RESID 59 (P): C 177.400 177.400 178.020 -0.620 RESID 59 (P): CA 63.100 63.100 62.514 0.586 RESID 59 (P): CB 31.900 31.900 32.460 -0.560 RESID 60 (S): N 114.900 114.900 116.790 -1.890 RESID 60 (S): HA 4.340 4.340 4.117 0.223 RESID 60 (S): C 174.700 174.700 176.683 -1.983 RESID 60 (S): CA 59.100 59.100 61.446 -2.346 RESID 60 (S): CB 63.200 63.200 62.980 0.220 RESID 60 (S): H 8.360 8.360 8.986 -0.626 RESID 61 (N): N 120.800 120.800 119.395 1.405 RESID 61 (N): HA 4.810 4.810 4.530 0.280 RESID 61 (N): C 175.500 175.500 176.200 -0.700 RESID 61 (N): CA 53.000 53.000 55.735 -2.735 RESID 61 (N): CB 37.900 37.900 38.393 -0.493 RESID 61 (N): H 7.990 7.990 8.418 -0.428 RESID 62 (C): N 117.800 117.800 115.947 1.853 RESID 62 (C): HA 4.590 4.590 4.556 0.034 RESID 62 (C): C 175.300 175.300 174.213 1.087 RESID 62 (C): CA 59.200 59.200 58.879 0.321 RESID 62 (C): CB 27.400 27.400 27.211 0.189 RESID 62 (C): H 8.260 8.260 7.522 0.738 RESID 63 (G): N 111.300 111.300 109.193 2.107 RESID 63 (G): C 175.600 175.600 174.145 1.455 RESID 63 (G): CA 46.300 46.300 45.441 0.859 RESID 63 (G): H 8.520 8.520 7.799 0.721 RESID 64 (L): N 122.400 122.400 119.037 3.363 RESID 64 (L): HA 4.050 4.050 4.379 -0.329 RESID 64 (L): C 177.900 177.900 178.671 -0.771 RESID 64 (L): CA 57.600 57.600 56.493 1.107 RESID 64 (L): CB 42.000 42.000 42.039 -0.039 RESID 64 (L): H 7.910 7.910 8.136 -0.226 RESID 65 (E): N 117.900 117.900 119.077 -1.177 RESID 65 (E): HA 3.910 3.910 3.933 -0.023 RESID 65 (E): C 179.100 179.100 178.068 1.032 RESID 65 (E): CA 60.000 60.000 58.419 1.581 RESID 65 (E): CB 28.400 28.400 28.333 0.067 RESID 65 (E): H 8.660 8.660 8.954 -0.294 RESID 66 (E): N 120.000 120.000 119.843 0.157 RESID 66 (E): HA 4.120 4.120 4.105 0.015 RESID 66 (E): C 178.200 178.200 178.199 0.001 RESID 66 (E): CA 59.100 59.100 58.774 0.326 RESID 66 (E): CB 29.100 29.100 29.210 -0.110 RESID 66 (E): H 8.220 8.220 8.707 -0.487 RESID 67 (K): N 119.300 119.300 118.621 0.679 RESID 67 (K): HA 4.140 4.140 4.115 0.025 RESID 67 (K): C 179.400 179.400 178.563 0.837 RESID 67 (K): CA 58.900 58.900 57.654 1.246 RESID 67 (K): CB 32.100 32.100 32.007 0.093 RESID 67 (K): H 7.780 7.780 7.428 0.352 RESID 68 (I): N 118.400 118.400 120.298 -1.898 RESID 68 (I): HA 3.720 3.720 3.709 0.011 RESID 68 (I): C 177.800 177.800 177.565 0.235 RESID 68 (I): CA 64.500 64.500 64.813 -0.313 RESID 68 (I): CB 37.300 37.300 37.638 -0.338 RESID 68 (I): H 8.230 8.230 7.401 0.829 RESID 69 (A): N 122.900 122.900 118.444 4.456 RESID 69 (A): HA 4.220 4.220 4.115 0.105 RESID 69 (A): C 179.600 179.600 178.014 1.586 RESID 69 (A): CA 54.400 54.400 54.233 0.167 RESID 69 (A): CB 17.900 17.900 18.577 -0.677 RESID 69 (A): H 8.070 8.070 7.960 0.110 RESID 70 (N): N 115.400 115.400 116.500 -1.100 RESID 70 (N): HA 4.870 4.870 4.653 0.217 RESID 70 (N): C 176.500 176.500 177.163 -0.663 RESID 70 (N): CA 54.300 54.300 55.055 -0.755 RESID 70 (N): CB 38.700 38.700 39.443 -0.743 RESID 70 (N): H 7.880 7.880 7.500 0.380 RESID 71 (L): N 120.600 120.600 115.667 4.933 RESID 71 (L): HA 4.330 4.330 4.371 -0.041 RESID 71 (L): C 178.300 178.300 177.163 1.137 RESID 71 (L): CA 56.300 56.300 54.948 1.352 RESID 71 (L): CB 42.300 42.300 41.414 0.886 RESID 71 (L): H 7.820 7.820 7.755 0.065 RESID 72 (G): N 106.800 106.800 106.962 -0.162 RESID 72 (G): C 174.400 174.400 175.695 -1.295 RESID 72 (G): CA 45.700 45.700 44.909 0.791 RESID 72 (G): H 8.240 8.240 7.489 0.751 RESID 73 (S): N 115.600 115.600 118.340 -2.740 RESID 73 (S): HA 4.570 4.570 4.225 0.345 RESID 73 (S): C 175.000 175.000 175.417 -0.417 RESID 73 (S): CA 58.900 58.900 60.729 -1.829 RESID 73 (S): CB 63.600 63.600 63.383 0.217 RESID 73 (S): H 8.220 8.220 8.897 -0.677 RESID 74 (C): N 119.300 119.300 119.487 -0.187 RESID 74 (C): HA 4.650 4.650 4.673 -0.023 RESID 74 (C): C 174.500 174.500 173.440 1.060 RESID 74 (C): CA 58.700 58.700 58.640 0.060 RESID 74 (C): CB 27.700 27.700 27.587 0.114 RESID 74 (C): H 8.260 8.260 8.010 0.250 RESID 75 (N): N 120.000 120.000 117.192 2.808 RESID 75 (N): HA 4.840 4.840 4.414 0.426 RESID 75 (N): C 174.700 174.700 175.359 -0.659 RESID 75 (N): CA 53.800 53.800 54.661 -0.861 RESID 75 (N): CB 38.900 38.900 36.717 2.183 RESID 75 (N): H 8.430 8.430 8.104 0.326 RESID 76 (D): N 119.200 119.200 118.996 0.204 RESID 76 (D): HA 4.670 4.670 4.489 0.181 RESID 76 (D): C 175.500 175.500 177.038 -1.538 RESID 76 (D): CA 54.400 54.400 56.292 -1.892 RESID 76 (D): CB 40.600 40.600 40.429 0.171 RESID 76 (D): H 8.300 8.300 8.815 -0.515 RESID 77 (S): N 112.800 112.800 113.224 -0.424 RESID 77 (S): HA 4.260 4.260 4.567 -0.307 RESID 77 (S): C 173.300 173.300 173.166 0.134 RESID 77 (S): CA 59.000 59.000 57.883 1.117 RESID 77 (S): CB 63.100 63.100 64.181 -1.081 RESID 77 (S): H 8.220 8.220 8.076 0.144 RESID 78 (K): N 120.600 120.600 118.523 2.077 RESID 78 (K): HA 4.560 4.560 4.043 0.517 RESID 78 (K): C 175.300 175.300 175.394 -0.094 RESID 78 (K): CA 55.600 55.600 57.320 -1.720 RESID 78 (K): CB 33.300 33.300 32.546 0.754 RESID 78 (K): H 7.930 7.930 7.571 0.359 RESID 79 (L): N 123.700 123.700 116.580 7.120 RESID 79 (L): HA 4.780 4.780 4.842 -0.062 RESID 79 (L): C 176.100 176.100 175.462 0.638 RESID 79 (L): CA 54.200 54.200 53.746 0.454 RESID 79 (L): CB 42.000 42.000 40.890 1.110 RESID 79 (L): H 9.020 9.020 8.483 0.537 RESID 80 (E): N 121.200 121.200 122.553 -1.353 RESID 80 (E): HA 4.900 4.900 4.760 0.140 RESID 80 (E): C 177.100 177.100 176.751 0.349 RESID 80 (E): CA 55.200 55.200 56.359 -1.159 RESID 80 (E): CB 31.600 31.600 31.377 0.223 RESID 80 (E): H 8.630 8.630 8.033 0.597 RESID 81 (F): N 123.500 123.500 121.699 1.801 RESID 81 (F): HA 3.530 3.530 3.578 -0.048 RESID 81 (F): C 177.000 177.000 177.273 -0.273 RESID 81 (F): CA 62.300 62.300 61.654 0.646 RESID 81 (F): CB 38.500 38.500 38.841 -0.341 RESID 81 (F): H 9.360 9.360 8.922 0.438 RESID 82 (R): N 116.500 116.500 119.307 -2.807 RESID 82 (R): HA 4.040 4.040 3.985 0.055 RESID 82 (R): C 178.000 178.000 178.167 -0.167 RESID 82 (R): CA 59.200 59.200 59.184 0.017 RESID 82 (R): CB 29.200 29.200 29.362 -0.162 RESID 82 (R): H 8.940 8.940 9.195 -0.255 RESID 83 (S): N 115.700 115.700 115.139 0.561 RESID 83 (S): HA 4.510 4.510 4.309 0.201 RESID 83 (S): C 175.800 175.800 176.855 -1.055 RESID 83 (S): CA 61.700 61.700 60.839 0.862 RESID 83 (S): CB 62.700 62.700 63.109 -0.409 RESID 83 (S): H 7.610 7.610 7.797 -0.187 RESID 84 (F): N 122.200 122.200 123.954 -1.754 RESID 84 (F): HA 4.220 4.220 4.103 0.117 RESID 84 (F): C 175.000 175.000 176.381 -1.381 RESID 84 (F): CA 60.000 60.000 60.793 -0.793 RESID 84 (F): CB 39.200 39.200 39.287 -0.087 RESID 84 (F): H 7.490 7.490 7.529 -0.039 RESID 85 (W): N 120.700 120.700 120.320 0.380 RESID 85 (W): HA 3.760 3.760 4.047 -0.287 RESID 85 (W): CA 59.800 59.800 60.525 -0.725 RESID 85 (W): CB 29.200 29.200 29.752 -0.552 RESID 85 (W): H 8.770 8.770 8.745 0.025 RESID 86 (E): N 119.100 119.100 116.795 2.305 RESID 86 (E): HA 4.080 4.080 3.911 0.169 RESID 86 (E): C 179.100 179.100 178.731 0.369 RESID 86 (E): CA 59.300 59.300 58.634 0.666 RESID 86 (E): CB 29.500 29.500 28.825 0.676 RESID 86 (E): H 8.150 8.150 8.217 -0.067 RESID 87 (L): N 120.800 120.800 120.593 0.207 RESID 87 (L): HA 4.050 4.050 3.996 0.054 RESID 87 (L): C 178.900 178.900 178.378 0.522 RESID 87 (L): CA 57.900 57.900 57.753 0.147 RESID 87 (L): CB 41.300 41.300 41.995 -0.695 RESID 87 (L): H 7.600 7.600 7.219 0.381 RESID 88 (I): N 115.200 115.200 119.171 -3.971 RESID 88 (I): HA 3.580 3.580 3.346 0.234 RESID 88 (I): C 177.300 177.300 177.610 -0.310 RESID 88 (I): CA 63.000 63.000 65.258 -2.258 RESID 88 (I): CB 35.600 35.600 36.873 -1.273 RESID 88 (I): H 7.960 7.960 7.429 0.531 RESID 89 (G): N 108.100 108.100 106.047 2.053 RESID 89 (G): C 175.700 175.700 174.720 0.980 RESID 89 (G): CA 45.400 45.400 46.722 -1.322 RESID 89 (G): H 7.620 7.620 7.722 -0.102 RESID 90 (E): N 120.000 120.000 120.725 -0.725 RESID 90 (E): HA 3.960 3.960 4.190 -0.230 RESID 90 (E): C 179.100 179.100 178.750 0.350 RESID 90 (E): CA 58.200 58.200 57.588 0.612 RESID 90 (E): CB 28.800 28.800 29.857 -1.057 RESID 90 (E): H 7.410 7.410 7.440 -0.030 RESID 91 (A): N 122.400 122.400 123.458 -1.058 RESID 91 (A): HA 4.020 4.020 3.971 0.049 RESID 91 (A): C 178.700 178.700 179.595 -0.895 RESID 91 (A): CA 54.000 54.000 54.905 -0.905 RESID 91 (A): CB 18.000 18.000 18.258 -0.258 RESID 91 (A): H 7.610 7.610 8.254 -0.644 RESID 92 (A): N 118.000 118.000 119.645 -1.645 RESID 92 (A): HA 3.670 3.670 3.969 -0.299 RESID 92 (A): C 177.900 177.900 179.584 -1.684 RESID 92 (A): CA 53.900 53.900 54.521 -0.621 RESID 92 (A): CB 17.900 17.900 18.234 -0.334 RESID 92 (A): H 7.740 7.740 8.107 -0.367 RESID 93 (K): N 114.600 114.600 117.411 -2.811 RESID 93 (K): HA 3.770 3.770 4.046 -0.276 RESID 93 (K): C 177.000 177.000 177.802 -0.802 RESID 93 (K): CA 57.500 57.500 58.318 -0.818 RESID 93 (K): CB 31.800 31.800 32.240 -0.440 RESID 93 (K): H 7.200 7.200 7.671 -0.471 RESID 94 (S): N 113.000 113.000 112.763 0.237 RESID 94 (S): HA 4.450 4.450 4.438 0.012 RESID 94 (S): C 174.500 174.500 174.242 0.258 RESID 94 (S): CA 58.800 58.800 59.273 -0.473 RESID 94 (S): CB 63.900 63.900 64.194 -0.294 RESID 94 (S): H 7.530 7.530 7.724 -0.194 RESID 95 (V): N 122.100 122.100 120.204 1.896 RESID 95 (V): HA 3.940 3.940 4.244 -0.304 RESID 95 (V): C 175.400 175.400 173.644 1.756 RESID 95 (V): CA 63.200 63.200 62.107 1.093 RESID 95 (V): CB 31.500 31.500 32.164 -0.664 RESID 95 (V): H 7.440 7.440 7.477 -0.037 RESID 96 (K): N 126.300 126.300 125.594 0.706 RESID 96 (K): HA 4.400 4.400 4.590 -0.190 RESID 96 (K): C 176.000 176.000 175.756 0.244 RESID 96 (K): CA 55.500 55.500 55.054 0.446 RESID 96 (K): CB 32.500 32.500 34.478 -1.978 RESID 96 (K): H 8.470 8.470 8.341 0.129 RESID 97 (L): N 123.400 123.400 123.227 0.173 RESID 97 (L): HA 4.410 4.410 4.396 0.014 RESID 97 (L): C 176.700 176.700 176.869 -0.169 RESID 97 (L): CA 54.400 54.400 55.172 -0.772 RESID 97 (L): CB 42.300 42.300 42.300 0.000 RESID 97 (L): H 8.140 8.140 8.322 -0.182 RESID 98 (E): N 121.400 121.400 123.826 -2.426 RESID 98 (E): HA 4.340 4.340 4.417 -0.077 RESID 98 (E): C 175.900 175.900 175.455 0.445 RESID 98 (E): CA 56.200 56.200 56.392 -0.193 RESID 98 (E): CB 30.100 30.100 29.650 0.450 RESID 98 (E): H 8.320 8.320 8.447 -0.127 RESID 99 (R): N 122.800 122.800 125.649 -2.849 RESID 99 (R): HA 4.810 4.810 4.866 -0.056 RESID 99 (R): C 173.900 173.900 174.315 -0.415 RESID 99 (R): CA 53.600 53.600 53.421 0.179 RESID 99 (R): CB 29.900 29.900 30.888 -0.988 RESID 99 (R): H 8.280 8.280 8.521 -0.241 RESID 100 (P): HA 4.520 4.520 4.525 -0.005 RESID 100 (P): C 176.700 176.700 176.114 0.586 RESID 100 (P): CA 62.800 62.800 62.525 0.275 RESID 100 (P): CB 31.700 31.700 32.827 -1.127 RESID 101 (V): N 120.500 120.500 120.885 -0.385 RESID 101 (V): HA 4.130 4.130 4.359 -0.229 RESID 101 (V): C 176.000 176.000 176.139 -0.139 RESID 101 (V): CA 62.100 62.100 61.840 0.260 RESID 101 (V): CB 32.200 32.200 34.596 -2.396 RESID 101 (V): H 8.230 8.230 8.107 0.123 RESID 102 (R): N 124.600 124.600 128.237 -3.637 RESID 102 (R): HA 4.420 4.420 4.361 0.059 RESID 102 (R): C 176.400 176.400 175.761 0.639 RESID 102 (R): CA 55.900 55.900 56.090 -0.190 RESID 102 (R): CB 30.700 30.700 30.666 0.034 RESID 102 (R): H 8.390 8.390 8.938 -0.548 RESID 103 (G): N 110.400 110.400 105.875 4.525 RESID 103 (G): C 172.900 172.900 172.854 0.046 RESID 103 (G): CA 45.000 45.000 44.485 0.515 RESID 103 (G): H 8.400 8.400 7.969 0.431 N HA C CA CB H RESID 6 (S): 1.920 -0.150 0.132 0.007 -0.932 0.037 RESID 7 (A): 2.601 -0.040 1.053 0.675 -0.363 0.057 RESID 8 (N): 0.774 -0.100 -0.473 0.228 -1.285 0.783 RESID 9 (A): 2.807 0.715 1.197 -0.852 1.457 -0.943 RESID 10 (E): 1.833 0.158 -1.387 -1.665 -0.369 -0.026 RESID 11 (D): 2.369 -0.011 0.597 0.051 -0.165 -0.252 RESID 12 (A): 2.735 0.217 1.751 -0.445 1.905 -0.061 RESID 13 (Q): 1.630 0.067 -1.238 0.002 -1.105 -0.095 RESID 14 (E): 1.002 0.190 -0.430 -2.322 0.398 -0.293 RESID 15 (F): 3.947 -0.123 0.532 0.609 -1.823 0.685 RESID 16 (S): 2.615 0.432 -0.704 -1.435 1.032 0.397 RESID 17 (D): -0.373 0.073 1.244 0.424 -1.007 0.367 RESID 18 (V): 1.005 -0.146 -0.067 1.423 -0.030 0.473 RESID 19 (E): 0.858 -0.315 -0.527 0.493 -0.796 0.576 RESID 20 (R): -0.941 -0.255 0.152 -0.120 -0.526 0.139 RESID 21 (A): 0.224 0.192 -0.120 0.135 -0.425 0.415 RESID 22 (I): -0.251 0.006 -0.826 0.377 -0.288 0.275 RESID 23 (E): 0.518 -0.086 -1.176 0.392 0.126 0.428 RESID 24 (T): 0.275 -0.207 0.047 0.748 -0.449 0.889 RESID 25 (L): 1.424 -0.015 -0.805 1.312 -0.049 0.267 RESID 26 (I): -1.135 0.155 -0.567 -1.047 -0.723 0.604 RESID 27 (K): 1.442 0.066 0.296 0.457 0.371 0.342 RESID 28 (N): 0.118 -0.206 -1.928 1.761 1.480 0.216 RESID 29 (F): -3.490 0.217 -0.542 -0.418 -0.246 -0.251 RESID 30 (H): -2.547 -0.121 -0.664 -1.058 -0.195 0.495 RESID 31 (Q): 0.677 -0.113 -1.604 -0.092 -0.006 -0.298 RESID 32 (Y): -2.451 -0.206 -1.689 0.412 -0.485 -0.183 RESID 33 (S): -1.559 0.112 -0.471 -1.333 1.069 -0.433 RESID 34 (V): 4.742 -0.177 1.366 0.678 0.244 0.185 RESID 35 (E): 0.543 -0.189 -0.114 1.497 -1.518 0.270 RESID 36 (G): 0.719 ----- -0.253 0.499 ----- 0.381 RESID 37 (G): 3.006 ----- -1.769 0.965 ----- -0.062 RESID 38 (K): 0.556 0.704 -0.710 -3.294 1.677 -0.187 RESID 39 (E): 1.708 0.167 -0.859 -1.161 -0.093 0.336 RESID 40 (T): 1.243 -0.059 1.211 -0.508 -0.382 -0.044 RESID 41 (L): -1.627 0.424 1.729 -0.149 0.507 0.116 RESID 42 (T): -4.012 0.318 0.137 0.667 -1.547 1.106 RESID 43 (P): ----- -0.018 0.250 0.485 0.025 ----- RESID 44 (S): -1.472 -0.056 -0.197 -0.332 -0.927 0.232 RESID 45 (E): 2.477 0.031 0.711 0.975 0.589 -0.090 RESID 46 (L): -3.529 0.089 -0.988 -0.816 -1.149 0.065 RESID 47 (R): 2.658 -0.187 0.564 0.734 -0.437 0.293 RESID 48 (D): 2.149 -0.120 -1.520 0.507 -1.855 0.451 RESID 49 (L): 5.737 -1.051 1.135 1.648 -0.514 0.144 RESID 50 (V): -2.741 -0.121 0.175 -0.347 0.767 0.455 RESID 51 (T): 0.909 -0.115 -0.017 0.668 0.020 0.682 RESID 52 (Q): -1.747 -0.065 0.974 -0.159 -1.275 0.160 RESID 53 (Q): -3.204 0.339 0.676 -1.462 -2.926 0.311 RESID 54 (L): -0.385 0.319 1.955 1.459 0.487 0.483 RESID 55 (P): ----- 0.203 1.124 0.537 -1.007 ----- RESID 56 (H): 1.096 0.005 0.112 -0.322 -1.292 1.296 RESID 57 (L): -2.106 -0.036 0.072 -0.557 -0.651 -0.128 RESID 58 (M): 1.021 -0.238 -1.932 0.077 -0.669 0.168 RESID 59 (P): ----- -0.114 -0.620 0.586 -0.560 ----- RESID 60 (S): -1.890 0.223 -1.983 -2.346 0.220 -0.626 RESID 61 (N): 1.405 0.280 -0.700 -2.735 -0.493 -0.428 RESID 62 (C): 1.853 0.034 1.087 0.321 0.189 0.738 RESID 63 (G): 2.107 ----- 1.455 0.859 ----- 0.721 RESID 64 (L): 3.363 -0.329 -0.771 1.107 -0.039 -0.226 RESID 65 (E): -1.177 -0.023 1.032 1.581 0.067 -0.294 RESID 66 (E): 0.157 0.015 0.001 0.326 -0.110 -0.487 RESID 67 (K): 0.679 0.025 0.837 1.246 0.093 0.352 RESID 68 (I): -1.898 0.011 0.235 -0.313 -0.338 0.829 RESID 69 (A): 4.456 0.105 1.586 0.167 -0.677 0.110 RESID 70 (N): -1.100 0.217 -0.663 -0.755 -0.743 0.380 RESID 71 (L): 4.933 -0.041 1.137 1.352 0.886 0.065 RESID 72 (G): -0.162 ----- -1.295 0.791 ----- 0.751 RESID 73 (S): -2.740 0.345 -0.417 -1.829 0.217 -0.677 RESID 74 (C): -0.187 -0.023 1.060 0.060 0.114 0.250 RESID 75 (N): 2.808 0.426 -0.659 -0.861 2.183 0.326 RESID 76 (D): 0.204 0.181 -1.538 -1.892 0.171 -0.515 RESID 77 (S): -0.424 -0.307 0.134 1.117 -1.081 0.144 RESID 78 (K): 2.077 0.517 -0.094 -1.720 0.754 0.359 RESID 79 (L): 7.120 -0.062 0.638 0.454 1.110 0.537 RESID 80 (E): -1.353 0.140 0.349 -1.159 0.223 0.597 RESID 81 (F): 1.801 -0.048 -0.273 0.646 -0.341 0.438 RESID 82 (R): -2.807 0.055 -0.167 0.017 -0.162 -0.255 RESID 83 (S): 0.561 0.201 -1.055 0.862 -0.409 -0.187 RESID 84 (F): -1.754 0.117 -1.381 -0.793 -0.087 -0.039 RESID 85 (W): 0.380 -0.287 ----- -0.725 -0.552 0.025 RESID 86 (E): 2.305 0.169 0.369 0.666 0.676 -0.067 RESID 87 (L): 0.207 0.054 0.522 0.147 -0.695 0.381 RESID 88 (I): -3.971 0.234 -0.310 -2.258 -1.273 0.531 RESID 89 (G): 2.053 ----- 0.980 -1.322 ----- -0.102 RESID 90 (E): -0.725 -0.230 0.350 0.612 -1.057 -0.030 RESID 91 (A): -1.058 0.049 -0.895 -0.905 -0.258 -0.644 RESID 92 (A): -1.645 -0.299 -1.684 -0.621 -0.334 -0.367 RESID 93 (K): -2.811 -0.276 -0.802 -0.818 -0.440 -0.471 RESID 94 (S): 0.237 0.012 0.258 -0.473 -0.294 -0.194 RESID 95 (V): 1.896 -0.304 1.756 1.093 -0.664 -0.037 RESID 96 (K): 0.706 -0.190 0.244 0.446 -1.978 0.129 RESID 97 (L): 0.173 0.014 -0.169 -0.772 0.000 -0.182 RESID 98 (E): -2.426 -0.077 0.445 -0.193 0.450 -0.127 RESID 99 (R): -2.849 -0.056 -0.415 0.179 -0.988 -0.241 RESID 100 (P): ----- -0.005 0.586 0.275 -1.127 ----- RESID 101 (V): -0.385 -0.229 -0.139 0.260 -2.396 0.123 RESID 102 (R): -3.637 0.059 0.639 -0.190 0.034 -0.548 RESID 103 (G): 4.525 ----- 0.046 0.515 ----- 0.431 DATA CS_STAT_INFO N RMS: 2.299 ppm Count: 95 Average Difference: -0.403 +/- 2.275 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 95 Average Difference: 0.012 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.949 ppm Count: 98 Average Difference: 0.060 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 99 Average Difference: 0.055 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 0.934 ppm Count: 93 Average Difference: 0.289 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 95 Average Difference: -0.134 +/- 0.411 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 124.844 -0.744 RESID 5 (R): HA 4.050 4.050 4.613 -0.563 RESID 5 (R): C 173.800 173.800 176.213 -2.413 RESID 5 (R): CA 56.000 56.000 56.058 -0.058 RESID 5 (R): CB 30.700 30.700 31.700 -1.000 RESID 5 (R): H 8.570 8.570 8.601 -0.031 RESID 6 (S): N 117.500 117.500 115.784 1.716 RESID 6 (S): HA 4.510 4.510 4.561 -0.051 RESID 6 (S): C 174.100 174.100 173.997 0.103 RESID 6 (S): CA 58.000 58.000 58.643 -0.643 RESID 6 (S): CB 63.700 63.700 64.742 -1.042 RESID 6 (S): H 8.370 8.370 9.016 -0.646 RESID 7 (A): N 125.900 125.900 125.105 0.795 RESID 7 (A): HA 4.400 4.400 4.798 -0.398 RESID 7 (A): C 177.200 177.200 176.908 0.292 RESID 7 (A): CA 52.600 52.600 52.179 0.420 RESID 7 (A): CB 19.000 19.000 17.296 1.704 RESID 7 (A): H 8.410 8.410 8.289 0.121 RESID 8 (N): N 117.400 117.400 117.477 -0.077 RESID 8 (N): HA 4.770 4.770 4.705 0.065 RESID 8 (N): C 174.900 174.900 175.057 -0.157 RESID 8 (N): CA 52.900 52.900 53.867 -0.967 RESID 8 (N): CB 38.800 38.800 39.851 -1.051 RESID 8 (N): H 8.360 8.360 8.171 0.189 RESID 9 (A): N 124.400 124.400 119.672 4.728 RESID 9 (A): HA 4.350 4.350 4.533 -0.183 RESID 9 (A): C 177.800 177.800 177.734 0.066 RESID 9 (A): CA 52.700 52.700 52.464 0.236 RESID 9 (A): CB 18.900 18.900 19.533 -0.633 RESID 9 (A): H 8.270 8.270 8.172 0.098 RESID 10 (E): N 119.300 119.300 119.412 -0.112 RESID 10 (E): HA 4.310 4.310 4.203 0.107 RESID 10 (E): C 176.400 176.400 176.469 -0.069 RESID 10 (E): CA 56.900 56.900 57.715 -0.815 RESID 10 (E): CB 29.600 29.600 29.564 0.036 RESID 10 (E): H 8.470 8.470 8.604 -0.134 RESID 11 (D): N 120.600 120.600 118.770 1.830 RESID 11 (D): HA 4.610 4.610 4.713 -0.103 RESID 11 (D): C 176.100 176.100 175.381 0.719 RESID 11 (D): CA 54.300 54.300 53.680 0.620 RESID 11 (D): CB 40.800 40.800 40.403 0.397 RESID 11 (D): H 8.200 8.200 8.299 -0.099 RESID 12 (A): N 123.800 123.800 123.435 0.365 RESID 12 (A): HA 4.090 4.090 4.260 -0.170 RESID 12 (A): C 177.800 177.800 177.156 0.644 RESID 12 (A): CA 52.500 52.500 53.134 -0.634 RESID 12 (A): CB 18.800 18.800 20.331 -1.531 RESID 12 (A): H 8.070 8.070 7.354 0.716 RESID 13 (Q): N 118.500 118.500 118.970 -0.470 RESID 13 (Q): HA 4.270 4.270 4.433 -0.163 RESID 13 (Q): C 175.700 175.700 176.257 -0.557 RESID 13 (Q): CA 55.900 55.900 56.456 -0.556 RESID 13 (Q): CB 29.100 29.100 30.162 -1.062 RESID 13 (Q): H 8.230 8.230 8.841 -0.611 RESID 14 (E): N 120.600 120.600 119.554 1.046 RESID 14 (E): HA 4.300 4.300 4.151 0.149 RESID 14 (E): C 175.800 175.800 175.642 0.158 RESID 14 (E): CA 55.800 55.800 56.979 -1.179 RESID 14 (E): CB 29.900 29.900 29.817 0.083 RESID 14 (E): H 8.100 8.100 8.482 -0.382 RESID 15 (F): N 121.100 121.100 117.223 3.877 RESID 15 (F): HA 4.880 4.880 4.714 0.166 RESID 15 (F): C 176.900 176.900 175.692 1.208 RESID 15 (F): CA 55.300 55.300 56.532 -1.232 RESID 15 (F): CB 39.300 39.300 40.541 -1.241 RESID 15 (F): H 8.030 8.030 7.619 0.411 RESID 16 (S): N 119.400 119.400 117.346 2.054 RESID 16 (S): HA 4.850 4.850 4.456 0.394 RESID 16 (S): C 174.800 174.800 175.502 -0.702 RESID 16 (S): CA 57.000 57.000 58.896 -1.896 RESID 16 (S): CB 65.600 65.600 64.371 1.229 RESID 16 (S): H 9.530 9.530 8.967 0.563 RESID 17 (D): N 121.300 121.300 122.755 -1.455 RESID 17 (D): HA 4.550 4.550 4.379 0.171 RESID 17 (D): C 179.700 179.700 178.641 1.059 RESID 17 (D): CA 58.000 58.000 57.806 0.194 RESID 17 (D): CB 39.500 39.500 40.783 -1.283 RESID 17 (D): H 9.270 9.270 8.871 0.399 RESID 18 (V): N 120.600 120.600 119.695 0.905 RESID 18 (V): HA 3.680 3.680 3.838 -0.158 RESID 18 (V): C 176.900 176.900 177.002 -0.102 RESID 18 (V): CA 66.500 66.500 64.966 1.534 RESID 18 (V): CB 31.900 31.900 31.940 -0.040 RESID 18 (V): H 8.230 8.230 7.867 0.363 RESID 19 (E): N 121.000 121.000 119.242 1.758 RESID 19 (E): HA 3.740 3.740 4.149 -0.409 RESID 19 (E): C 178.600 178.600 178.849 -0.249 RESID 19 (E): CA 60.000 60.000 58.874 1.126 RESID 19 (E): CB 28.700 28.700 29.700 -1.000 RESID 19 (E): H 8.180 8.180 7.954 0.226 RESID 20 (R): N 118.100 118.100 117.532 0.568 RESID 20 (R): HA 4.300 4.300 4.010 0.290 RESID 20 (R): C 178.700 178.700 178.167 0.533 RESID 20 (R): CA 59.100 59.100 58.639 0.461 RESID 20 (R): CB 29.700 29.700 29.888 -0.188 RESID 20 (R): H 8.920 8.920 7.823 1.097 RESID 21 (A): N 123.800 123.800 123.352 0.448 RESID 21 (A): HA 4.420 4.420 4.093 0.327 RESID 21 (A): C 179.300 179.300 179.314 -0.014 RESID 21 (A): CA 55.200 55.200 54.964 0.236 RESID 21 (A): CB 17.900 17.900 18.621 -0.721 RESID 21 (A): H 8.060 8.060 7.763 0.297 RESID 22 (I): N 118.200 118.200 118.126 0.074 RESID 22 (I): HA 3.720 3.720 3.693 0.027 RESID 22 (I): C 177.500 177.500 178.175 -0.675 RESID 22 (I): CA 66.000 66.000 65.740 0.260 RESID 22 (I): CB 37.400 37.400 37.865 -0.465 RESID 22 (I): H 8.010 8.010 7.762 0.248 RESID 23 (E): N 120.100 120.100 119.275 0.825 RESID 23 (E): HA 3.960 3.960 4.075 -0.115 RESID 23 (E): C 178.000 178.000 178.968 -0.968 RESID 23 (E): CA 60.300 60.300 59.533 0.767 RESID 23 (E): CB 29.500 29.500 29.266 0.234 RESID 23 (E): H 8.450 8.450 8.233 0.217 RESID 24 (T): N 117.300 117.300 116.737 0.563 RESID 24 (T): HA 4.010 4.010 4.114 -0.104 RESID 24 (T): C 177.000 177.000 176.683 0.317 RESID 24 (T): CA 67.100 67.100 67.031 0.069 RESID 24 (T): CB 68.200 68.200 68.571 -0.371 RESID 24 (T): H 8.720 8.720 7.790 0.930 RESID 25 (L): N 123.400 123.400 119.812 3.588 RESID 25 (L): HA 4.280 4.280 4.464 -0.184 RESID 25 (L): C 178.200 178.200 178.414 -0.214 RESID 25 (L): CA 59.300 59.300 58.030 1.270 RESID 25 (L): CB 41.700 41.700 41.672 0.028 RESID 25 (L): H 8.150 8.150 7.697 0.453 RESID 26 (I): N 119.500 119.500 120.974 -1.474 RESID 26 (I): HA 4.000 4.000 3.791 0.209 RESID 26 (I): C 177.900 177.900 178.913 -1.013 RESID 26 (I): CA 64.100 64.100 63.411 0.689 RESID 26 (I): CB 37.300 37.300 36.632 0.668 RESID 26 (I): H 8.510 8.510 7.879 0.631 RESID 27 (K): N 120.500 120.500 119.295 1.205 RESID 27 (K): HA 4.150 4.150 4.107 0.043 RESID 27 (K): C 179.600 179.600 178.820 0.780 RESID 27 (K): CA 60.100 60.100 59.693 0.407 RESID 27 (K): CB 32.000 32.000 31.744 0.256 RESID 27 (K): H 9.000 9.000 8.621 0.379 RESID 28 (N): N 117.300 117.300 116.972 0.328 RESID 28 (N): HA 4.560 4.560 4.656 -0.096 RESID 28 (N): C 176.000 176.000 177.008 -1.008 RESID 28 (N): CA 57.700 57.700 56.253 1.447 RESID 28 (N): CB 40.300 40.300 38.508 1.792 RESID 28 (N): H 7.990 7.990 7.555 0.435 RESID 29 (F): N 119.100 119.100 122.272 -3.172 RESID 29 (F): HA 3.910 3.910 3.583 0.327 RESID 29 (F): C 176.200 176.200 177.264 -1.064 RESID 29 (F): CA 61.200 61.200 61.826 -0.626 RESID 29 (F): CB 38.600 38.600 38.582 0.018 RESID 29 (F): H 7.990 7.990 8.040 -0.050 RESID 30 (H): N 114.700 114.700 116.144 -1.444 RESID 30 (H): HA 4.320 4.320 4.640 -0.320 RESID 30 (H): C 177.400 177.400 176.625 0.775 RESID 30 (H): CA 58.500 58.500 58.639 -0.139 RESID 30 (H): CB 29.600 29.600 29.548 0.052 RESID 30 (H): H 8.180 8.180 7.564 0.616 RESID 31 (Q): N 118.500 118.500 117.411 1.089 RESID 31 (Q): HA 4.080 4.080 4.057 0.023 RESID 31 (Q): C 176.600 176.600 177.572 -0.972 RESID 31 (Q): CA 57.800 57.800 58.330 -0.530 RESID 31 (Q): CB 28.400 28.400 28.990 -0.590 RESID 31 (Q): H 8.280 8.280 8.082 0.198 RESID 32 (Y): N 115.700 115.700 116.833 -1.133 RESID 32 (Y): HA 4.210 4.210 4.373 -0.163 RESID 32 (Y): C 174.800 174.800 177.168 -2.368 RESID 32 (Y): CA 59.700 59.700 59.898 -0.198 RESID 32 (Y): CB 38.700 38.700 39.185 -0.485 RESID 32 (Y): H 7.410 7.410 7.879 -0.469 RESID 33 (S): N 114.000 114.000 117.146 -3.146 RESID 33 (S): HA 4.530 4.530 4.449 0.081 RESID 33 (S): C 175.000 175.000 174.961 0.039 RESID 33 (S): CA 57.200 57.200 58.776 -1.576 RESID 33 (S): CB 63.200 63.200 61.239 1.961 RESID 33 (S): H 7.260 7.260 7.940 -0.680 RESID 34 (V): N 126.600 126.600 118.015 8.585 RESID 34 (V): HA 4.010 4.010 4.015 -0.005 RESID 34 (V): C 177.800 177.800 177.265 0.535 RESID 34 (V): CA 64.400 64.400 64.967 -0.567 RESID 34 (V): CB 32.100 32.100 31.609 0.491 RESID 34 (V): H 8.490 8.490 7.986 0.504 RESID 35 (E): N 122.100 122.100 119.328 2.772 RESID 35 (E): HA 4.250 4.250 4.359 -0.109 RESID 35 (E): C 177.800 177.800 178.594 -0.794 RESID 35 (E): CA 57.500 57.500 57.325 0.175 RESID 35 (E): CB 29.800 29.800 30.052 -0.252 RESID 35 (E): H 8.980 8.980 8.745 0.235 RESID 36 (G): N 108.500 108.500 105.365 3.135 RESID 36 (G): C 175.000 175.000 175.271 -0.271 RESID 36 (G): CA 45.300 45.300 45.589 -0.289 RESID 36 (G): H 8.490 8.490 8.629 -0.139 RESID 37 (G): N 108.700 108.700 108.721 -0.021 RESID 37 (G): C 174.100 174.100 175.287 -1.187 RESID 37 (G): CA 45.800 45.800 45.051 0.749 RESID 37 (G): H 8.140 8.140 7.761 0.379 RESID 38 (K): N 118.000 118.000 114.517 3.483 RESID 38 (K): HA 4.470 4.470 3.750 0.720 RESID 38 (K): C 176.000 176.000 176.699 -0.699 RESID 38 (K): CA 56.100 56.100 59.117 -3.017 RESID 38 (K): CB 32.700 32.700 31.407 1.293 RESID 38 (K): H 8.050 8.050 8.468 -0.418 RESID 39 (E): N 118.100 118.100 116.330 1.770 RESID 39 (E): HA 4.560 4.560 4.618 -0.058 RESID 39 (E): C 175.600 175.600 176.812 -1.212 RESID 39 (E): CA 56.800 56.800 57.564 -0.764 RESID 39 (E): CB 30.200 30.200 30.954 -0.754 RESID 39 (E): H 8.630 8.630 8.202 0.428 RESID 40 (T): N 108.100 108.100 110.479 -2.379 RESID 40 (T): HA 5.160 5.160 4.828 0.332 RESID 40 (T): C 173.400 173.400 173.079 0.321 RESID 40 (T): CA 59.300 59.300 59.942 -0.642 RESID 40 (T): CB 72.100 72.100 72.193 -0.093 RESID 40 (T): H 7.490 7.490 7.735 -0.245 RESID 41 (L): N 120.700 120.700 122.985 -2.285 RESID 41 (L): HA 5.040 5.040 4.458 0.582 RESID 41 (L): C 177.000 177.000 175.624 1.376 RESID 41 (L): CA 53.300 53.300 53.430 -0.130 RESID 41 (L): CB 45.300 45.300 44.588 0.712 RESID 41 (L): H 8.660 8.660 8.518 0.142 RESID 42 (T): N 113.500 113.500 119.999 -6.499 RESID 42 (T): HA 5.000 5.000 4.763 0.237 RESID 42 (T): C 174.100 174.100 174.019 0.081 RESID 42 (T): CA 59.800 59.800 59.644 0.156 RESID 42 (T): CB 68.100 68.100 68.984 -0.884 RESID 42 (T): H 9.130 9.130 9.110 0.020 RESID 43 (P): HA 4.150 4.150 4.265 -0.115 RESID 43 (P): C 178.600 178.600 178.904 -0.304 RESID 43 (P): CA 66.200 66.200 65.772 0.428 RESID 43 (P): CB 31.700 31.700 31.606 0.094 RESID 44 (S): N 111.600 111.600 112.810 -1.210 RESID 44 (S): HA 4.170 4.170 4.254 -0.084 RESID 44 (S): C 176.200 176.200 176.054 0.146 RESID 44 (S): CA 61.500 61.500 61.932 -0.432 RESID 44 (S): CB 62.200 62.200 62.866 -0.666 RESID 44 (S): H 8.090 8.090 8.553 -0.463 RESID 45 (E): N 123.900 123.900 121.548 2.352 RESID 45 (E): HA 4.260 4.260 4.273 -0.013 RESID 45 (E): C 179.000 179.000 178.180 0.820 RESID 45 (E): CA 59.100 59.100 57.716 1.384 RESID 45 (E): CB 29.700 29.700 29.664 0.036 RESID 45 (E): H 7.700 7.700 7.511 0.189 RESID 46 (L): N 118.900 118.900 122.598 -3.698 RESID 46 (L): HA 4.080 4.080 3.930 0.150 RESID 46 (L): C 177.600 177.600 178.438 -0.838 RESID 46 (L): CA 57.300 57.300 58.337 -1.037 RESID 46 (L): CB 40.900 40.900 42.071 -1.171 RESID 46 (L): H 8.400 8.400 8.559 -0.159 RESID 47 (R): N 119.300 119.300 115.844 3.456 RESID 47 (R): HA 3.770 3.770 3.946 -0.176 RESID 47 (R): C 178.900 178.900 178.183 0.717 RESID 47 (R): CA 60.000 60.000 58.830 1.171 RESID 47 (R): CB 29.000 29.000 29.139 -0.139 RESID 47 (R): H 8.260 8.260 7.507 0.753 RESID 48 (D): N 122.300 122.300 121.169 1.131 RESID 48 (D): HA 4.430 4.430 4.441 -0.011 RESID 48 (D): C 176.700 176.700 178.141 -1.441 RESID 48 (D): CA 57.500 57.500 56.955 0.545 RESID 48 (D): CB 39.400 39.400 40.874 -1.474 RESID 48 (D): H 8.160 8.160 7.579 0.581 RESID 49 (L): N 122.600 122.600 118.625 3.975 RESID 49 (L): HA 3.170 3.170 3.747 -0.577 RESID 49 (L): C 179.100 179.100 178.529 0.571 RESID 49 (L): CA 59.000 59.000 57.468 1.532 RESID 49 (L): CB 41.300 41.300 41.120 0.180 RESID 49 (L): H 7.980 7.980 7.609 0.371 RESID 50 (V): N 118.200 118.200 121.097 -2.897 RESID 50 (V): HA 3.550 3.550 3.484 0.066 RESID 50 (V): C 178.800 178.800 178.149 0.651 RESID 50 (V): CA 66.400 66.400 67.227 -0.827 RESID 50 (V): CB 31.500 31.500 31.627 -0.127 RESID 50 (V): H 8.390 8.390 7.640 0.750 RESID 51 (T): N 115.000 115.000 113.477 1.523 RESID 51 (T): HA 3.990 3.990 4.080 -0.090 RESID 51 (T): C 176.000 176.000 176.435 -0.435 RESID 51 (T): CA 65.800 65.800 65.055 0.745 RESID 51 (T): CB 68.900 68.900 68.587 0.313 RESID 51 (T): H 8.480 8.480 7.976 0.504 RESID 52 (Q): N 116.400 116.400 118.468 -2.068 RESID 52 (Q): HA 4.250 4.250 4.218 0.032 RESID 52 (Q): C 178.300 178.300 177.342 0.958 RESID 52 (Q): CA 57.800 57.800 58.066 -0.266 RESID 52 (Q): CB 28.500 28.500 29.460 -0.961 RESID 52 (Q): H 8.180 8.180 7.852 0.328 RESID 53 (Q): N 112.100 112.100 115.101 -3.001 RESID 53 (Q): HA 4.850 4.850 4.499 0.351 RESID 53 (Q): C 176.900 176.900 176.322 0.578 RESID 53 (Q): CA 55.000 55.000 56.117 -1.117 RESID 53 (Q): CB 28.400 28.400 31.746 -3.346 RESID 53 (Q): H 8.490 8.490 7.856 0.634 RESID 54 (L): N 119.800 119.800 120.542 -0.742 RESID 54 (L): HA 5.250 5.250 4.897 0.353 RESID 54 (L): C 176.900 176.900 174.640 2.260 RESID 54 (L): CA 53.900 53.900 52.498 1.402 RESID 54 (L): CB 42.100 42.100 41.537 0.563 RESID 54 (L): H 7.920 7.920 7.962 -0.042 RESID 55 (P): HA 4.470 4.470 4.359 0.111 RESID 55 (P): C 178.300 178.300 177.377 0.923 RESID 55 (P): CA 65.300 65.300 64.149 1.151 RESID 55 (P): CB 30.700 30.700 31.805 -1.105 RESID 56 (H): N 116.500 116.500 115.201 1.299 RESID 56 (H): HA 4.590 4.590 4.576 0.014 RESID 56 (H): C 176.300 176.300 175.912 0.388 RESID 56 (H): CA 57.800 57.800 57.163 0.637 RESID 56 (H): CB 28.300 28.300 29.558 -1.258 RESID 56 (H): H 9.770 9.770 8.195 1.575 RESID 57 (L): N 116.600 116.600 121.186 -4.586 RESID 57 (L): HA 4.330 4.330 4.486 -0.156 RESID 57 (L): C 176.400 176.400 176.047 0.353 RESID 57 (L): CA 55.400 55.400 55.563 -0.163 RESID 57 (L): CB 42.500 42.500 43.211 -0.711 RESID 57 (L): H 7.830 7.830 7.752 0.078 RESID 58 (M): N 118.000 118.000 115.764 2.236 RESID 58 (M): HA 4.540 4.540 5.006 -0.466 RESID 58 (M): C 171.600 171.600 173.156 -1.556 RESID 58 (M): CA 53.500 53.500 52.542 0.958 RESID 58 (M): CB 32.700 32.700 32.563 0.137 RESID 58 (M): H 7.970 7.970 7.579 0.391 RESID 59 (P): HA 4.450 4.450 4.690 -0.240 RESID 59 (P): C 177.400 177.400 177.419 -0.019 RESID 59 (P): CA 63.100 63.100 62.274 0.826 RESID 59 (P): CB 31.900 31.900 32.642 -0.742 RESID 60 (S): N 114.900 114.900 117.350 -2.450 RESID 60 (S): HA 4.340 4.340 4.235 0.105 RESID 60 (S): C 174.700 174.700 175.846 -1.146 RESID 60 (S): CA 59.100 59.100 59.693 -0.593 RESID 60 (S): CB 63.200 63.200 64.265 -1.065 RESID 60 (S): H 8.360 8.360 8.537 -0.177 RESID 61 (N): N 120.800 120.800 119.104 1.696 RESID 61 (N): HA 4.810 4.810 4.353 0.457 RESID 61 (N): C 175.500 175.500 176.350 -0.850 RESID 61 (N): CA 53.000 53.000 56.287 -3.287 RESID 61 (N): CB 37.900 37.900 37.349 0.551 RESID 61 (N): H 7.990 7.990 8.876 -0.886 RESID 62 (C): N 117.800 117.800 119.737 -1.937 RESID 62 (C): HA 4.590 4.590 4.341 0.248 RESID 62 (C): C 175.300 175.300 176.654 -1.354 RESID 62 (C): CA 59.200 59.200 63.006 -3.806 RESID 62 (C): CB 27.400 27.400 27.784 -0.384 RESID 62 (C): H 8.260 8.260 8.467 -0.207 RESID 63 (G): N 111.300 111.300 107.529 3.771 RESID 63 (G): C 175.600 175.600 174.897 0.703 RESID 63 (G): CA 46.300 46.300 47.037 -0.737 RESID 63 (G): H 8.520 8.520 8.188 0.332 RESID 64 (L): N 122.400 122.400 116.574 5.826 RESID 64 (L): HA 4.050 4.050 4.382 -0.332 RESID 64 (L): C 177.900 177.900 177.688 0.212 RESID 64 (L): CA 57.600 57.600 56.484 1.115 RESID 64 (L): CB 42.000 42.000 41.452 0.548 RESID 64 (L): H 7.910 7.910 7.531 0.379 RESID 65 (E): N 117.900 117.900 118.516 -0.616 RESID 65 (E): HA 3.910 3.910 4.083 -0.173 RESID 65 (E): C 179.100 179.100 178.130 0.970 RESID 65 (E): CA 60.000 60.000 58.274 1.726 RESID 65 (E): CB 28.400 28.400 29.944 -1.544 RESID 65 (E): H 8.660 8.660 7.678 0.982 RESID 66 (E): N 120.000 120.000 119.142 0.858 RESID 66 (E): HA 4.120 4.120 3.993 0.127 RESID 66 (E): C 178.200 178.200 178.240 -0.040 RESID 66 (E): CA 59.100 59.100 59.222 -0.122 RESID 66 (E): CB 29.100 29.100 29.171 -0.071 RESID 66 (E): H 8.220 8.220 7.860 0.360 RESID 67 (K): N 119.300 119.300 117.299 2.001 RESID 67 (K): HA 4.140 4.140 4.188 -0.048 RESID 67 (K): C 179.400 179.400 178.022 1.378 RESID 67 (K): CA 58.900 58.900 57.021 1.879 RESID 67 (K): CB 32.100 32.100 31.829 0.271 RESID 67 (K): H 7.780 7.780 7.959 -0.179 RESID 68 (I): N 118.400 118.400 120.528 -2.128 RESID 68 (I): HA 3.720 3.720 3.839 -0.119 RESID 68 (I): C 177.800 177.800 176.959 0.841 RESID 68 (I): CA 64.500 64.500 63.846 0.654 RESID 68 (I): CB 37.300 37.300 38.062 -0.762 RESID 68 (I): H 8.230 8.230 7.830 0.400 RESID 69 (A): N 122.900 122.900 122.335 0.565 RESID 69 (A): HA 4.220 4.220 4.010 0.210 RESID 69 (A): C 179.600 179.600 179.134 0.466 RESID 69 (A): CA 54.400 54.400 55.091 -0.691 RESID 69 (A): CB 17.900 17.900 18.177 -0.277 RESID 69 (A): H 8.070 8.070 8.242 -0.172 RESID 70 (N): N 115.400 115.400 116.436 -1.036 RESID 70 (N): HA 4.870 4.870 4.605 0.265 RESID 70 (N): C 176.500 176.500 176.793 -0.293 RESID 70 (N): CA 54.300 54.300 55.132 -0.832 RESID 70 (N): CB 38.700 38.700 38.722 -0.022 RESID 70 (N): H 7.880 7.880 8.095 -0.215 RESID 71 (L): N 120.600 120.600 115.757 4.843 RESID 71 (L): HA 4.330 4.330 4.637 -0.307 RESID 71 (L): C 178.300 178.300 176.949 1.351 RESID 71 (L): CA 56.300 56.300 54.648 1.652 RESID 71 (L): CB 42.300 42.300 42.664 -0.364 RESID 71 (L): H 7.820 7.820 7.406 0.414 RESID 72 (G): N 106.800 106.800 107.543 -0.743 RESID 72 (G): C 174.400 174.400 173.817 0.583 RESID 72 (G): CA 45.700 45.700 44.560 1.139 RESID 72 (G): H 8.240 8.240 8.099 0.141 RESID 73 (S): N 115.600 115.600 119.911 -4.311 RESID 73 (S): HA 4.570 4.570 4.353 0.217 RESID 73 (S): C 175.000 175.000 175.335 -0.335 RESID 73 (S): CA 58.900 58.900 59.543 -0.643 RESID 73 (S): CB 63.600 63.600 63.842 -0.242 RESID 73 (S): H 8.220 8.220 8.469 -0.249 RESID 74 (C): N 119.300 119.300 118.581 0.719 RESID 74 (C): HA 4.650 4.650 4.161 0.489 RESID 74 (C): C 174.500 174.500 173.670 0.830 RESID 74 (C): CA 58.700 58.700 58.828 -0.128 RESID 74 (C): CB 27.700 27.700 26.199 1.501 RESID 74 (C): H 8.260 8.260 8.418 -0.158 RESID 75 (N): N 120.000 120.000 119.060 0.940 RESID 75 (N): HA 4.840 4.840 4.696 0.144 RESID 75 (N): C 174.700 174.700 176.497 -1.797 RESID 75 (N): CA 53.800 53.800 54.057 -0.258 RESID 75 (N): CB 38.900 38.900 39.444 -0.544 RESID 75 (N): H 8.430 8.430 7.870 0.560 RESID 76 (D): N 119.200 119.200 127.086 -7.886 RESID 76 (D): HA 4.670 4.670 4.542 0.128 RESID 76 (D): C 175.500 175.500 177.567 -2.067 RESID 76 (D): CA 54.400 54.400 57.045 -2.645 RESID 76 (D): CB 40.600 40.600 41.114 -0.514 RESID 76 (D): H 8.300 8.300 8.951 -0.651 RESID 77 (S): N 112.800 112.800 114.366 -1.566 RESID 77 (S): HA 4.260 4.260 4.365 -0.105 RESID 77 (S): C 173.300 173.300 174.093 -0.793 RESID 77 (S): CA 59.000 59.000 58.805 0.195 RESID 77 (S): CB 63.100 63.100 63.541 -0.441 RESID 77 (S): H 8.220 8.220 8.070 0.150 RESID 78 (K): N 120.600 120.600 118.306 2.294 RESID 78 (K): HA 4.560 4.560 3.913 0.647 RESID 78 (K): C 175.300 175.300 174.884 0.416 RESID 78 (K): CA 55.600 55.600 57.284 -1.684 RESID 78 (K): CB 33.300 33.300 32.206 1.094 RESID 78 (K): H 7.930 7.930 7.438 0.492 RESID 79 (L): N 123.700 123.700 122.457 1.243 RESID 79 (L): HA 4.780 4.780 4.499 0.281 RESID 79 (L): C 176.100 176.100 177.226 -1.126 RESID 79 (L): CA 54.200 54.200 54.785 -0.585 RESID 79 (L): CB 42.000 42.000 43.387 -1.387 RESID 79 (L): H 9.020 9.020 8.317 0.703 RESID 80 (E): N 121.200 121.200 119.109 2.091 RESID 80 (E): HA 4.900 4.900 4.799 0.101 RESID 80 (E): C 177.100 177.100 176.453 0.647 RESID 80 (E): CA 55.200 55.200 54.484 0.716 RESID 80 (E): CB 31.600 31.600 33.176 -1.576 RESID 80 (E): H 8.630 8.630 8.274 0.356 RESID 81 (F): N 123.500 123.500 122.209 1.291 RESID 81 (F): HA 3.530 3.530 3.004 0.526 RESID 81 (F): C 177.000 177.000 176.204 0.796 RESID 81 (F): CA 62.300 62.300 62.618 -0.318 RESID 81 (F): CB 38.500 38.500 39.185 -0.685 RESID 81 (F): H 9.360 9.360 9.183 0.177 RESID 82 (R): N 116.500 116.500 117.106 -0.606 RESID 82 (R): HA 4.040 4.040 4.161 -0.121 RESID 82 (R): C 178.000 178.000 178.112 -0.112 RESID 82 (R): CA 59.200 59.200 58.569 0.631 RESID 82 (R): CB 29.200 29.200 28.843 0.357 RESID 82 (R): H 8.940 8.940 8.668 0.272 RESID 83 (S): N 115.700 115.700 116.514 -0.814 RESID 83 (S): HA 4.510 4.510 4.320 0.190 RESID 83 (S): C 175.800 175.800 175.856 -0.056 RESID 83 (S): CA 61.700 61.700 61.427 0.273 RESID 83 (S): CB 62.700 62.700 62.862 -0.162 RESID 83 (S): H 7.610 7.610 7.901 -0.291 RESID 84 (F): N 122.200 122.200 122.075 0.125 RESID 84 (F): HA 4.220 4.220 4.363 -0.143 RESID 84 (F): C 175.000 175.000 177.141 -2.141 RESID 84 (F): CA 60.000 60.000 60.815 -0.815 RESID 84 (F): CB 39.200 39.200 39.647 -0.447 RESID 84 (F): H 7.490 7.490 7.602 -0.112 RESID 85 (W): N 120.700 120.700 121.294 -0.594 RESID 85 (W): HA 3.760 3.760 4.141 -0.381 RESID 85 (W): CA 59.800 59.800 60.769 -0.969 RESID 85 (W): CB 29.200 29.200 29.572 -0.372 RESID 85 (W): H 8.770 8.770 7.798 0.972 RESID 86 (E): N 119.100 119.100 116.372 2.728 RESID 86 (E): HA 4.080 4.080 4.019 0.061 RESID 86 (E): C 179.100 179.100 178.440 0.660 RESID 86 (E): CA 59.300 59.300 58.636 0.664 RESID 86 (E): CB 29.500 29.500 29.082 0.418 RESID 86 (E): H 8.150 8.150 8.031 0.119 RESID 87 (L): N 120.800 120.800 118.532 2.268 RESID 87 (L): HA 4.050 4.050 4.110 -0.060 RESID 87 (L): C 178.900 178.900 177.918 0.982 RESID 87 (L): CA 57.900 57.900 56.621 1.279 RESID 87 (L): CB 41.300 41.300 42.370 -1.070 RESID 87 (L): H 7.600 7.600 7.481 0.119 RESID 88 (I): N 115.200 115.200 119.844 -4.644 RESID 88 (I): HA 3.580 3.580 3.414 0.166 RESID 88 (I): C 177.300 177.300 177.365 -0.065 RESID 88 (I): CA 63.000 63.000 64.972 -1.972 RESID 88 (I): CB 35.600 35.600 36.887 -1.287 RESID 88 (I): H 7.960 7.960 7.261 0.699 RESID 89 (G): N 108.100 108.100 106.032 2.068 RESID 89 (G): C 175.700 175.700 174.637 1.063 RESID 89 (G): CA 45.400 45.400 46.665 -1.265 RESID 89 (G): H 7.620 7.620 7.565 0.055 RESID 90 (E): N 120.000 120.000 120.494 -0.494 RESID 90 (E): HA 3.960 3.960 4.236 -0.276 RESID 90 (E): C 179.100 179.100 178.642 0.458 RESID 90 (E): CA 58.200 58.200 57.484 0.716 RESID 90 (E): CB 28.800 28.800 29.955 -1.155 RESID 90 (E): H 7.410 7.410 7.376 0.034 RESID 91 (A): N 122.400 122.400 123.553 -1.153 RESID 91 (A): HA 4.020 4.020 3.861 0.159 RESID 91 (A): C 178.700 178.700 179.444 -0.744 RESID 91 (A): CA 54.000 54.000 55.016 -1.016 RESID 91 (A): CB 18.000 18.000 18.191 -0.191 RESID 91 (A): H 7.610 7.610 7.924 -0.314 RESID 92 (A): N 118.000 118.000 119.231 -1.231 RESID 92 (A): HA 3.670 3.670 4.041 -0.371 RESID 92 (A): C 177.900 177.900 179.737 -1.837 RESID 92 (A): CA 53.900 53.900 54.309 -0.409 RESID 92 (A): CB 17.900 17.900 18.354 -0.454 RESID 92 (A): H 7.740 7.740 7.995 -0.255 RESID 93 (K): N 114.600 114.600 116.243 -1.643 RESID 93 (K): HA 3.770 3.770 4.081 -0.311 RESID 93 (K): C 177.000 177.000 177.240 -0.240 RESID 93 (K): CA 57.500 57.500 58.541 -1.041 RESID 93 (K): CB 31.800 31.800 32.441 -0.641 RESID 93 (K): H 7.200 7.200 7.591 -0.391 RESID 94 (S): N 113.000 113.000 111.426 1.574 RESID 94 (S): HA 4.450 4.450 4.488 -0.038 RESID 94 (S): C 174.500 174.500 174.241 0.259 RESID 94 (S): CA 58.800 58.800 59.557 -0.757 RESID 94 (S): CB 63.900 63.900 64.218 -0.318 RESID 94 (S): H 7.530 7.530 7.609 -0.079 RESID 95 (V): N 122.100 122.100 121.406 0.694 RESID 95 (V): HA 3.940 3.940 4.210 -0.270 RESID 95 (V): C 175.400 175.400 173.315 2.085 RESID 95 (V): CA 63.200 63.200 62.006 1.194 RESID 95 (V): CB 31.500 31.500 32.836 -1.336 RESID 95 (V): H 7.440 7.440 7.471 -0.031 RESID 96 (K): N 126.300 126.300 126.382 -0.082 RESID 96 (K): HA 4.400 4.400 4.525 -0.125 RESID 96 (K): C 176.000 176.000 175.319 0.681 RESID 96 (K): CA 55.500 55.500 54.479 1.021 RESID 96 (K): CB 32.500 32.500 33.271 -0.771 RESID 96 (K): H 8.470 8.470 7.986 0.484 RESID 97 (L): N 123.400 123.400 124.659 -1.259 RESID 97 (L): HA 4.410 4.410 4.206 0.204 RESID 97 (L): C 176.700 176.700 177.145 -0.445 RESID 97 (L): CA 54.400 54.400 56.156 -1.756 RESID 97 (L): CB 42.300 42.300 41.368 0.932 RESID 97 (L): H 8.140 8.140 8.299 -0.159 RESID 98 (E): N 121.400 121.400 123.472 -2.072 RESID 98 (E): HA 4.340 4.340 3.781 0.559 RESID 98 (E): C 175.900 175.900 176.442 -0.542 RESID 98 (E): CA 56.200 56.200 58.755 -2.555 RESID 98 (E): CB 30.100 30.100 29.013 1.087 RESID 98 (E): H 8.320 8.320 8.810 -0.490 RESID 99 (R): N 122.800 122.800 116.200 6.600 RESID 99 (R): HA 4.810 4.810 4.054 0.756 RESID 99 (R): C 173.900 173.900 174.228 -0.328 RESID 99 (R): CA 53.600 53.600 55.327 -1.727 RESID 99 (R): CB 29.900 29.900 27.685 2.215 RESID 99 (R): H 8.280 8.280 8.186 0.094 RESID 100 (P): HA 4.520 4.520 4.451 0.069 RESID 100 (P): C 176.700 176.700 175.473 1.227 RESID 100 (P): CA 62.800 62.800 62.605 0.195 RESID 100 (P): CB 31.700 31.700 30.315 1.385 RESID 101 (V): N 120.500 120.500 120.640 -0.140 RESID 101 (V): HA 4.130 4.130 4.324 -0.194 RESID 101 (V): C 176.000 176.000 174.281 1.719 RESID 101 (V): CA 62.100 62.100 60.890 1.210 RESID 101 (V): CB 32.200 32.200 35.279 -3.079 RESID 101 (V): H 8.230 8.230 8.110 0.120 RESID 102 (R): N 124.600 124.600 129.113 -4.513 RESID 102 (R): HA 4.420 4.420 4.128 0.292 RESID 102 (R): C 176.400 176.400 176.804 -0.404 RESID 102 (R): CA 55.900 55.900 57.915 -2.015 RESID 102 (R): CB 30.700 30.700 30.506 0.194 RESID 102 (R): H 8.390 8.390 8.750 -0.360 RESID 103 (G): N 110.400 110.400 114.767 -4.367 RESID 103 (G): C 172.900 172.900 174.512 -1.612 RESID 103 (G): CA 45.000 45.000 45.151 -0.151 RESID 103 (G): H 8.400 8.400 8.818 -0.418 N HA C CA CB H RESID 6 (S): 1.716 -0.051 0.103 -0.643 -1.042 -0.646 RESID 7 (A): 0.795 -0.398 0.292 0.420 1.704 0.121 RESID 8 (N): -0.077 0.065 -0.157 -0.967 -1.051 0.189 RESID 9 (A): 4.728 -0.183 0.066 0.236 -0.633 0.098 RESID 10 (E): -0.112 0.107 -0.069 -0.815 0.036 -0.134 RESID 11 (D): 1.830 -0.103 0.719 0.620 0.397 -0.099 RESID 12 (A): 0.365 -0.170 0.644 -0.634 -1.531 0.716 RESID 13 (Q): -0.470 -0.163 -0.557 -0.556 -1.062 -0.611 RESID 14 (E): 1.046 0.149 0.158 -1.179 0.083 -0.382 RESID 15 (F): 3.877 0.166 1.208 -1.232 -1.241 0.411 RESID 16 (S): 2.054 0.394 -0.702 -1.896 1.229 0.563 RESID 17 (D): -1.455 0.171 1.059 0.194 -1.283 0.399 RESID 18 (V): 0.905 -0.158 -0.102 1.534 -0.040 0.363 RESID 19 (E): 1.758 -0.409 -0.249 1.126 -1.000 0.226 RESID 20 (R): 0.568 0.290 0.533 0.461 -0.188 1.097 RESID 21 (A): 0.448 0.327 -0.014 0.236 -0.721 0.297 RESID 22 (I): 0.074 0.027 -0.675 0.260 -0.465 0.248 RESID 23 (E): 0.825 -0.115 -0.968 0.767 0.234 0.217 RESID 24 (T): 0.563 -0.104 0.317 0.069 -0.371 0.930 RESID 25 (L): 3.588 -0.184 -0.214 1.270 0.028 0.453 RESID 26 (I): -1.474 0.209 -1.013 0.689 0.668 0.631 RESID 27 (K): 1.205 0.043 0.780 0.407 0.256 0.379 RESID 28 (N): 0.328 -0.096 -1.008 1.447 1.792 0.435 RESID 29 (F): -3.172 0.327 -1.064 -0.626 0.018 -0.050 RESID 30 (H): -1.444 -0.320 0.775 -0.139 0.052 0.616 RESID 31 (Q): 1.089 0.023 -0.972 -0.530 -0.590 0.198 RESID 32 (Y): -1.133 -0.163 -2.368 -0.198 -0.485 -0.469 RESID 33 (S): -3.146 0.081 0.039 -1.576 1.961 -0.680 RESID 34 (V): 8.585 -0.005 0.535 -0.567 0.491 0.504 RESID 35 (E): 2.772 -0.109 -0.794 0.175 -0.252 0.235 RESID 36 (G): 3.135 ----- -0.271 -0.289 ----- -0.139 RESID 37 (G): -0.021 ----- -1.187 0.749 ----- 0.379 RESID 38 (K): 3.483 0.720 -0.699 -3.017 1.293 -0.418 RESID 39 (E): 1.770 -0.058 -1.212 -0.764 -0.754 0.428 RESID 40 (T): -2.379 0.332 0.321 -0.642 -0.093 -0.245 RESID 41 (L): -2.285 0.582 1.376 -0.130 0.712 0.142 RESID 42 (T): -6.499 0.237 0.081 0.156 -0.884 0.020 RESID 43 (P): ----- -0.115 -0.304 0.428 0.094 ----- RESID 44 (S): -1.210 -0.084 0.146 -0.432 -0.666 -0.463 RESID 45 (E): 2.352 -0.013 0.820 1.384 0.036 0.189 RESID 46 (L): -3.698 0.150 -0.838 -1.037 -1.171 -0.159 RESID 47 (R): 3.456 -0.176 0.717 1.171 -0.139 0.753 RESID 48 (D): 1.131 -0.011 -1.441 0.545 -1.474 0.581 RESID 49 (L): 3.975 -0.577 0.571 1.532 0.180 0.371 RESID 50 (V): -2.897 0.066 0.651 -0.827 -0.127 0.750 RESID 51 (T): 1.523 -0.090 -0.435 0.745 0.313 0.504 RESID 52 (Q): -2.068 0.032 0.958 -0.266 -0.961 0.328 RESID 53 (Q): -3.001 0.351 0.578 -1.117 -3.346 0.634 RESID 54 (L): -0.742 0.353 2.260 1.402 0.563 -0.042 RESID 55 (P): ----- 0.111 0.923 1.151 -1.105 ----- RESID 56 (H): 1.299 0.014 0.388 0.637 -1.258 1.575 RESID 57 (L): -4.586 -0.156 0.353 -0.163 -0.711 0.078 RESID 58 (M): 2.236 -0.466 -1.556 0.958 0.137 0.391 RESID 59 (P): ----- -0.240 -0.019 0.826 -0.742 ----- RESID 60 (S): -2.450 0.105 -1.146 -0.593 -1.065 -0.177 RESID 61 (N): 1.696 0.457 -0.850 -3.287 0.551 -0.886 RESID 62 (C): -1.937 0.248 -1.354 -3.806 -0.384 -0.207 RESID 63 (G): 3.771 ----- 0.703 -0.737 ----- 0.332 RESID 64 (L): 5.826 -0.332 0.212 1.115 0.548 0.379 RESID 65 (E): -0.616 -0.173 0.970 1.726 -1.544 0.982 RESID 66 (E): 0.858 0.127 -0.040 -0.122 -0.071 0.360 RESID 67 (K): 2.001 -0.048 1.378 1.879 0.271 -0.179 RESID 68 (I): -2.128 -0.119 0.841 0.654 -0.762 0.400 RESID 69 (A): 0.565 0.210 0.466 -0.691 -0.277 -0.172 RESID 70 (N): -1.036 0.265 -0.293 -0.832 -0.022 -0.215 RESID 71 (L): 4.843 -0.307 1.351 1.652 -0.364 0.414 RESID 72 (G): -0.743 ----- 0.583 1.139 ----- 0.141 RESID 73 (S): -4.311 0.217 -0.335 -0.643 -0.242 -0.249 RESID 74 (C): 0.719 0.489 0.830 -0.128 1.501 -0.158 RESID 75 (N): 0.940 0.144 -1.797 -0.258 -0.544 0.560 RESID 76 (D): -7.886 0.128 -2.067 -2.645 -0.514 -0.651 RESID 77 (S): -1.566 -0.105 -0.793 0.195 -0.441 0.150 RESID 78 (K): 2.294 0.647 0.416 -1.684 1.094 0.492 RESID 79 (L): 1.243 0.281 -1.126 -0.585 -1.387 0.703 RESID 80 (E): 2.091 0.101 0.647 0.716 -1.576 0.356 RESID 81 (F): 1.291 0.526 0.796 -0.318 -0.685 0.177 RESID 82 (R): -0.606 -0.121 -0.112 0.631 0.357 0.272 RESID 83 (S): -0.814 0.190 -0.056 0.273 -0.162 -0.291 RESID 84 (F): 0.125 -0.143 -2.141 -0.815 -0.447 -0.112 RESID 85 (W): -0.594 -0.381 ----- -0.969 -0.372 0.972 RESID 86 (E): 2.728 0.061 0.660 0.664 0.418 0.119 RESID 87 (L): 2.268 -0.060 0.982 1.279 -1.070 0.119 RESID 88 (I): -4.644 0.166 -0.065 -1.972 -1.287 0.699 RESID 89 (G): 2.068 ----- 1.063 -1.265 ----- 0.055 RESID 90 (E): -0.494 -0.276 0.458 0.716 -1.155 0.034 RESID 91 (A): -1.153 0.159 -0.744 -1.016 -0.191 -0.314 RESID 92 (A): -1.231 -0.371 -1.837 -0.409 -0.454 -0.255 RESID 93 (K): -1.643 -0.311 -0.240 -1.041 -0.641 -0.391 RESID 94 (S): 1.574 -0.038 0.259 -0.757 -0.318 -0.079 RESID 95 (V): 0.694 -0.270 2.085 1.194 -1.336 -0.031 RESID 96 (K): -0.082 -0.125 0.681 1.021 -0.771 0.484 RESID 97 (L): -1.259 0.204 -0.445 -1.756 0.932 -0.159 RESID 98 (E): -2.072 0.559 -0.542 -2.555 1.087 -0.490 RESID 99 (R): 6.600 0.756 -0.328 -1.727 2.215 0.094 RESID 100 (P): ----- 0.069 1.227 0.195 1.385 ----- RESID 101 (V): -0.140 -0.194 1.719 1.210 -3.079 0.120 RESID 102 (R): -4.513 0.292 -0.404 -2.015 0.194 -0.360 RESID 103 (G): -4.367 ----- -1.612 -0.151 ----- -0.418 DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 95 Average Difference: -0.198 +/- 2.705 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 95 Average Difference: -0.011 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 98 Average Difference: 0.040 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 99 Average Difference: 0.154 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 93 Average Difference: 0.266 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 95 Average Difference: -0.153 +/- 0.436 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 123.958 0.142 RESID 5 (R): HA 4.050 4.050 4.086 -0.036 RESID 5 (R): C 173.800 173.800 175.010 -1.210 RESID 5 (R): CA 56.000 56.000 57.135 -1.135 RESID 5 (R): CB 30.700 30.700 29.155 1.545 RESID 5 (R): H 8.570 8.570 8.537 0.033 RESID 6 (S): N 117.500 117.500 117.226 0.274 RESID 6 (S): HA 4.510 4.510 4.625 -0.115 RESID 6 (S): C 174.100 174.100 173.913 0.187 RESID 6 (S): CA 58.000 58.000 58.127 -0.127 RESID 6 (S): CB 63.700 63.700 64.701 -1.001 RESID 6 (S): H 8.370 8.370 8.460 -0.090 RESID 7 (A): N 125.900 125.900 126.357 -0.457 RESID 7 (A): HA 4.400 4.400 4.538 -0.138 RESID 7 (A): C 177.200 177.200 176.475 0.725 RESID 7 (A): CA 52.600 52.600 52.014 0.586 RESID 7 (A): CB 19.000 19.000 19.417 -0.417 RESID 7 (A): H 8.410 8.410 8.530 -0.120 RESID 8 (N): N 117.400 117.400 118.492 -1.092 RESID 8 (N): HA 4.770 4.770 4.778 -0.008 RESID 8 (N): C 174.900 174.900 176.846 -1.946 RESID 8 (N): CA 52.900 52.900 53.375 -0.475 RESID 8 (N): CB 38.800 38.800 39.769 -0.969 RESID 8 (N): H 8.360 8.360 7.617 0.743 RESID 9 (A): N 124.400 124.400 129.281 -4.881 RESID 9 (A): HA 4.350 4.350 3.738 0.612 RESID 9 (A): C 177.800 177.800 177.424 0.376 RESID 9 (A): CA 52.700 52.700 54.828 -2.128 RESID 9 (A): CB 18.900 18.900 17.790 1.110 RESID 9 (A): H 8.270 8.270 9.518 -1.248 RESID 10 (E): N 119.300 119.300 117.601 1.699 RESID 10 (E): HA 4.310 4.310 4.230 0.080 RESID 10 (E): C 176.400 176.400 176.766 -0.366 RESID 10 (E): CA 56.900 56.900 56.959 -0.059 RESID 10 (E): CB 29.600 29.600 29.751 -0.151 RESID 10 (E): H 8.470 8.470 8.136 0.334 RESID 11 (D): N 120.600 120.600 119.727 0.873 RESID 11 (D): HA 4.610 4.610 4.630 -0.020 RESID 11 (D): C 176.100 176.100 175.321 0.779 RESID 11 (D): CA 54.300 54.300 53.082 1.218 RESID 11 (D): CB 40.800 40.800 40.804 -0.004 RESID 11 (D): H 8.200 8.200 7.991 0.209 RESID 12 (A): N 123.800 123.800 120.756 3.044 RESID 12 (A): HA 4.090 4.090 3.630 0.460 RESID 12 (A): C 177.800 177.800 175.910 1.890 RESID 12 (A): CA 52.500 52.500 52.691 -0.191 RESID 12 (A): CB 18.800 18.800 17.151 1.649 RESID 12 (A): H 8.070 8.070 7.301 0.769 RESID 13 (Q): N 118.500 118.500 117.338 1.162 RESID 13 (Q): HA 4.270 4.270 4.218 0.052 RESID 13 (Q): C 175.700 175.700 176.536 -0.836 RESID 13 (Q): CA 55.900 55.900 55.986 -0.086 RESID 13 (Q): CB 29.100 29.100 30.053 -0.953 RESID 13 (Q): H 8.230 8.230 8.108 0.122 RESID 14 (E): N 120.600 120.600 119.542 1.058 RESID 14 (E): HA 4.300 4.300 4.185 0.115 RESID 14 (E): C 175.800 175.800 176.851 -1.051 RESID 14 (E): CA 55.800 55.800 57.805 -2.005 RESID 14 (E): CB 29.900 29.900 29.846 0.054 RESID 14 (E): H 8.100 8.100 8.418 -0.318 RESID 15 (F): N 121.100 121.100 116.885 4.215 RESID 15 (F): HA 4.880 4.880 4.627 0.253 RESID 15 (F): C 176.900 176.900 176.642 0.258 RESID 15 (F): CA 55.300 55.300 56.285 -0.985 RESID 15 (F): CB 39.300 39.300 39.212 0.088 RESID 15 (F): H 8.030 8.030 7.608 0.422 RESID 16 (S): N 119.400 119.400 116.650 2.750 RESID 16 (S): HA 4.850 4.850 4.499 0.351 RESID 16 (S): C 174.800 174.800 175.448 -0.648 RESID 16 (S): CA 57.000 57.000 57.332 -0.332 RESID 16 (S): CB 65.600 65.600 64.591 1.009 RESID 16 (S): H 9.530 9.530 9.279 0.251 RESID 17 (D): N 121.300 121.300 123.032 -1.732 RESID 17 (D): HA 4.550 4.550 4.464 0.086 RESID 17 (D): C 179.700 179.700 177.825 1.875 RESID 17 (D): CA 58.000 58.000 57.795 0.204 RESID 17 (D): CB 39.500 39.500 40.619 -1.119 RESID 17 (D): H 9.270 9.270 8.920 0.350 RESID 18 (V): N 120.600 120.600 119.597 1.003 RESID 18 (V): HA 3.680 3.680 3.945 -0.265 RESID 18 (V): C 176.900 176.900 177.277 -0.377 RESID 18 (V): CA 66.500 66.500 65.039 1.461 RESID 18 (V): CB 31.900 31.900 31.873 0.027 RESID 18 (V): H 8.230 8.230 7.817 0.413 RESID 19 (E): N 121.000 121.000 120.315 0.685 RESID 19 (E): HA 3.740 3.740 4.066 -0.326 RESID 19 (E): C 178.600 178.600 179.216 -0.616 RESID 19 (E): CA 60.000 60.000 60.090 -0.090 RESID 19 (E): CB 28.700 28.700 29.377 -0.677 RESID 19 (E): H 8.180 8.180 8.685 -0.505 RESID 20 (R): N 118.100 118.100 117.803 0.297 RESID 20 (R): HA 4.300 4.300 4.308 -0.008 RESID 20 (R): C 178.700 178.700 178.529 0.171 RESID 20 (R): CA 59.100 59.100 59.049 0.051 RESID 20 (R): CB 29.700 29.700 30.012 -0.312 RESID 20 (R): H 8.920 8.920 8.797 0.123 RESID 21 (A): N 123.800 123.800 122.988 0.812 RESID 21 (A): HA 4.420 4.420 4.216 0.204 RESID 21 (A): C 179.300 179.300 179.771 -0.471 RESID 21 (A): CA 55.200 55.200 54.917 0.283 RESID 21 (A): CB 17.900 17.900 18.041 -0.141 RESID 21 (A): H 8.060 8.060 7.579 0.481 RESID 22 (I): N 118.200 118.200 118.995 -0.795 RESID 22 (I): HA 3.720 3.720 3.646 0.074 RESID 22 (I): C 177.500 177.500 178.135 -0.635 RESID 22 (I): CA 66.000 66.000 65.826 0.174 RESID 22 (I): CB 37.400 37.400 37.721 -0.321 RESID 22 (I): H 8.010 8.010 7.957 0.053 RESID 23 (E): N 120.100 120.100 119.763 0.337 RESID 23 (E): HA 3.960 3.960 4.077 -0.117 RESID 23 (E): C 178.000 178.000 179.202 -1.202 RESID 23 (E): CA 60.300 60.300 59.965 0.335 RESID 23 (E): CB 29.500 29.500 29.476 0.024 RESID 23 (E): H 8.450 8.450 7.867 0.583 RESID 24 (T): N 117.300 117.300 115.694 1.606 RESID 24 (T): HA 4.010 4.010 4.148 -0.138 RESID 24 (T): C 177.000 177.000 176.382 0.618 RESID 24 (T): CA 67.100 67.100 66.525 0.575 RESID 24 (T): CB 68.200 68.200 68.719 -0.520 RESID 24 (T): H 8.720 8.720 7.911 0.809 RESID 25 (L): N 123.400 123.400 121.371 2.029 RESID 25 (L): HA 4.280 4.280 4.403 -0.123 RESID 25 (L): C 178.200 178.200 178.648 -0.448 RESID 25 (L): CA 59.300 59.300 58.105 1.195 RESID 25 (L): CB 41.700 41.700 41.805 -0.105 RESID 25 (L): H 8.150 8.150 7.979 0.171 RESID 26 (I): N 119.500 119.500 120.845 -1.345 RESID 26 (I): HA 4.000 4.000 3.930 0.070 RESID 26 (I): C 177.900 177.900 177.618 0.282 RESID 26 (I): CA 64.100 64.100 63.589 0.511 RESID 26 (I): CB 37.300 37.300 37.921 -0.621 RESID 26 (I): H 8.510 8.510 8.182 0.328 RESID 27 (K): N 120.500 120.500 119.615 0.885 RESID 27 (K): HA 4.150 4.150 3.083 1.067 RESID 27 (K): C 179.600 179.600 178.521 1.079 RESID 27 (K): CA 60.100 60.100 58.912 1.188 RESID 27 (K): CB 32.000 32.000 31.405 0.595 RESID 27 (K): H 9.000 9.000 8.096 0.904 RESID 28 (N): N 117.300 117.300 117.141 0.159 RESID 28 (N): HA 4.560 4.560 4.640 -0.080 RESID 28 (N): C 176.000 176.000 177.326 -1.326 RESID 28 (N): CA 57.700 57.700 55.894 1.806 RESID 28 (N): CB 40.300 40.300 38.770 1.530 RESID 28 (N): H 7.990 7.990 7.631 0.359 RESID 29 (F): N 119.100 119.100 121.735 -2.635 RESID 29 (F): HA 3.910 3.910 3.853 0.057 RESID 29 (F): C 176.200 176.200 176.792 -0.592 RESID 29 (F): CA 61.200 61.200 61.902 -0.702 RESID 29 (F): CB 38.600 38.600 39.086 -0.486 RESID 29 (F): H 7.990 7.990 8.315 -0.325 RESID 30 (H): N 114.700 114.700 115.250 -0.550 RESID 30 (H): HA 4.320 4.320 4.381 -0.061 RESID 30 (H): C 177.400 177.400 176.806 0.594 RESID 30 (H): CA 58.500 58.500 57.853 0.647 RESID 30 (H): CB 29.600 29.600 29.832 -0.232 RESID 30 (H): H 8.180 8.180 7.718 0.462 RESID 31 (Q): N 118.500 118.500 116.366 2.134 RESID 31 (Q): HA 4.080 4.080 4.146 -0.066 RESID 31 (Q): C 176.600 176.600 176.250 0.350 RESID 31 (Q): CA 57.800 57.800 57.370 0.430 RESID 31 (Q): CB 28.400 28.400 29.451 -1.051 RESID 31 (Q): H 8.280 8.280 8.057 0.223 RESID 32 (Y): N 115.700 115.700 118.035 -2.335 RESID 32 (Y): HA 4.210 4.210 4.504 -0.294 RESID 32 (Y): C 174.800 174.800 175.756 -0.956 RESID 32 (Y): CA 59.700 59.700 58.810 0.890 RESID 32 (Y): CB 38.700 38.700 41.073 -2.373 RESID 32 (Y): H 7.410 7.410 7.542 -0.132 RESID 33 (S): N 114.000 114.000 116.776 -2.776 RESID 33 (S): HA 4.530 4.530 4.504 0.026 RESID 33 (S): C 175.000 175.000 174.885 0.115 RESID 33 (S): CA 57.200 57.200 57.391 -0.191 RESID 33 (S): CB 63.200 63.200 61.290 1.910 RESID 33 (S): H 7.260 7.260 7.973 -0.713 RESID 34 (V): N 126.600 126.600 126.613 -0.013 RESID 34 (V): HA 4.010 4.010 3.904 0.106 RESID 34 (V): C 177.800 177.800 177.129 0.671 RESID 34 (V): CA 64.400 64.400 64.366 0.034 RESID 34 (V): CB 32.100 32.100 31.843 0.256 RESID 34 (V): H 8.490 8.490 8.202 0.288 RESID 35 (E): N 122.100 122.100 119.888 2.212 RESID 35 (E): HA 4.250 4.250 4.195 0.055 RESID 35 (E): C 177.800 177.800 178.467 -0.667 RESID 35 (E): CA 57.500 57.500 58.066 -0.566 RESID 35 (E): CB 29.800 29.800 30.117 -0.317 RESID 35 (E): H 8.980 8.980 8.768 0.212 RESID 36 (G): N 108.500 108.500 106.112 2.388 RESID 36 (G): C 175.000 175.000 175.042 -0.042 RESID 36 (G): CA 45.300 45.300 45.080 0.220 RESID 36 (G): H 8.490 8.490 8.325 0.165 RESID 37 (G): N 108.700 108.700 107.097 1.603 RESID 37 (G): C 174.100 174.100 174.316 -0.216 RESID 37 (G): CA 45.800 45.800 45.596 0.204 RESID 37 (G): H 8.140 8.140 7.584 0.556 RESID 38 (K): N 118.000 118.000 114.749 3.251 RESID 38 (K): HA 4.470 4.470 3.833 0.637 RESID 38 (K): C 176.000 176.000 176.373 -0.373 RESID 38 (K): CA 56.100 56.100 57.779 -1.679 RESID 38 (K): CB 32.700 32.700 30.405 2.295 RESID 38 (K): H 8.050 8.050 8.064 -0.014 RESID 39 (E): N 118.100 118.100 115.665 2.435 RESID 39 (E): HA 4.560 4.560 4.545 0.015 RESID 39 (E): C 175.600 175.600 176.472 -0.872 RESID 39 (E): CA 56.800 56.800 57.273 -0.473 RESID 39 (E): CB 30.200 30.200 31.583 -1.383 RESID 39 (E): H 8.630 8.630 8.243 0.387 RESID 40 (T): N 108.100 108.100 110.404 -2.304 RESID 40 (T): HA 5.160 5.160 4.870 0.290 RESID 40 (T): C 173.400 173.400 172.395 1.005 RESID 40 (T): CA 59.300 59.300 60.153 -0.853 RESID 40 (T): CB 72.100 72.100 72.072 0.028 RESID 40 (T): H 7.490 7.490 8.129 -0.639 RESID 41 (L): N 120.700 120.700 122.415 -1.715 RESID 41 (L): HA 5.040 5.040 4.803 0.237 RESID 41 (L): C 177.000 177.000 175.513 1.487 RESID 41 (L): CA 53.300 53.300 54.280 -0.980 RESID 41 (L): CB 45.300 45.300 45.334 -0.034 RESID 41 (L): H 8.660 8.660 8.423 0.237 RESID 42 (T): N 113.500 113.500 118.479 -4.979 RESID 42 (T): HA 5.000 5.000 4.916 0.084 RESID 42 (T): C 174.100 174.100 174.106 -0.006 RESID 42 (T): CA 59.800 59.800 59.584 0.215 RESID 42 (T): CB 68.100 68.100 69.649 -1.549 RESID 42 (T): H 9.130 9.130 8.635 0.495 RESID 43 (P): HA 4.150 4.150 4.049 0.101 RESID 43 (P): C 178.600 178.600 178.406 0.194 RESID 43 (P): CA 66.200 66.200 66.634 -0.434 RESID 43 (P): CB 31.700 31.700 31.547 0.152 RESID 44 (S): N 111.600 111.600 110.916 0.684 RESID 44 (S): HA 4.170 4.170 4.339 -0.169 RESID 44 (S): C 176.200 176.200 176.233 -0.033 RESID 44 (S): CA 61.500 61.500 61.510 -0.010 RESID 44 (S): CB 62.200 62.200 62.946 -0.746 RESID 44 (S): H 8.090 8.090 8.686 -0.596 RESID 45 (E): N 123.900 123.900 121.267 2.633 RESID 45 (E): HA 4.260 4.260 4.365 -0.105 RESID 45 (E): C 179.000 179.000 178.238 0.762 RESID 45 (E): CA 59.100 59.100 57.861 1.239 RESID 45 (E): CB 29.700 29.700 29.572 0.128 RESID 45 (E): H 7.700 7.700 7.835 -0.135 RESID 46 (L): N 118.900 118.900 123.102 -4.202 RESID 46 (L): HA 4.080 4.080 3.935 0.145 RESID 46 (L): C 177.600 177.600 178.683 -1.083 RESID 46 (L): CA 57.300 57.300 58.540 -1.240 RESID 46 (L): CB 40.900 40.900 42.057 -1.157 RESID 46 (L): H 8.400 8.400 8.603 -0.203 RESID 47 (R): N 119.300 119.300 116.713 2.587 RESID 47 (R): HA 3.770 3.770 3.958 -0.188 RESID 47 (R): C 178.900 178.900 178.636 0.264 RESID 47 (R): CA 60.000 60.000 59.515 0.485 RESID 47 (R): CB 29.000 29.000 29.965 -0.965 RESID 47 (R): H 8.260 8.260 8.178 0.082 RESID 48 (D): N 122.300 122.300 119.704 2.596 RESID 48 (D): HA 4.430 4.430 4.581 -0.151 RESID 48 (D): C 176.700 176.700 178.005 -1.305 RESID 48 (D): CA 57.500 57.500 56.747 0.753 RESID 48 (D): CB 39.400 39.400 41.337 -1.937 RESID 48 (D): H 8.160 8.160 7.524 0.636 RESID 49 (L): N 122.600 122.600 119.331 3.269 RESID 49 (L): HA 3.170 3.170 3.721 -0.551 RESID 49 (L): C 179.100 179.100 178.191 0.909 RESID 49 (L): CA 59.000 59.000 57.666 1.334 RESID 49 (L): CB 41.300 41.300 41.121 0.179 RESID 49 (L): H 7.980 7.980 7.963 0.017 RESID 50 (V): N 118.200 118.200 120.036 -1.836 RESID 50 (V): HA 3.550 3.550 3.615 -0.065 RESID 50 (V): C 178.800 178.800 178.170 0.630 RESID 50 (V): CA 66.400 66.400 66.852 -0.452 RESID 50 (V): CB 31.500 31.500 31.312 0.188 RESID 50 (V): H 8.390 8.390 7.906 0.484 RESID 51 (T): N 115.000 115.000 112.482 2.518 RESID 51 (T): HA 3.990 3.990 4.075 -0.085 RESID 51 (T): C 176.000 176.000 175.885 0.115 RESID 51 (T): CA 65.800 65.800 64.962 0.838 RESID 51 (T): CB 68.900 68.900 68.826 0.074 RESID 51 (T): H 8.480 8.480 7.794 0.686 RESID 52 (Q): N 116.400 116.400 118.972 -2.572 RESID 52 (Q): HA 4.250 4.250 4.191 0.059 RESID 52 (Q): C 178.300 178.300 177.677 0.623 RESID 52 (Q): CA 57.800 57.800 58.305 -0.505 RESID 52 (Q): CB 28.500 28.500 29.292 -0.792 RESID 52 (Q): H 8.180 8.180 7.734 0.446 RESID 53 (Q): N 112.100 112.100 115.923 -3.823 RESID 53 (Q): HA 4.850 4.850 4.532 0.318 RESID 53 (Q): C 176.900 176.900 176.141 0.759 RESID 53 (Q): CA 55.000 55.000 56.497 -1.497 RESID 53 (Q): CB 28.400 28.400 30.499 -2.099 RESID 53 (Q): H 8.490 8.490 8.121 0.369 RESID 54 (L): N 119.800 119.800 119.522 0.278 RESID 54 (L): HA 5.250 5.250 4.875 0.375 RESID 54 (L): C 176.900 176.900 174.753 2.147 RESID 54 (L): CA 53.900 53.900 52.738 1.162 RESID 54 (L): CB 42.100 42.100 41.303 0.797 RESID 54 (L): H 7.920 7.920 7.756 0.164 RESID 55 (P): HA 4.470 4.470 4.577 -0.107 RESID 55 (P): C 178.300 178.300 177.564 0.736 RESID 55 (P): CA 65.300 65.300 64.385 0.915 RESID 55 (P): CB 30.700 30.700 31.686 -0.986 RESID 56 (H): N 116.500 116.500 115.930 0.570 RESID 56 (H): HA 4.590 4.590 4.448 0.142 RESID 56 (H): C 176.300 176.300 176.110 0.190 RESID 56 (H): CA 57.800 57.800 58.181 -0.381 RESID 56 (H): CB 28.300 28.300 29.273 -0.973 RESID 56 (H): H 9.770 9.770 8.129 1.641 RESID 57 (L): N 116.600 116.600 119.416 -2.816 RESID 57 (L): HA 4.330 4.330 4.388 -0.058 RESID 57 (L): C 176.400 176.400 176.349 0.051 RESID 57 (L): CA 55.400 55.400 55.930 -0.530 RESID 57 (L): CB 42.500 42.500 43.116 -0.616 RESID 57 (L): H 7.830 7.830 7.822 0.008 RESID 58 (M): N 118.000 118.000 114.364 3.636 RESID 58 (M): HA 4.540 4.540 4.975 -0.435 RESID 58 (M): C 171.600 171.600 173.381 -1.781 RESID 58 (M): CA 53.500 53.500 53.007 0.493 RESID 58 (M): CB 32.700 32.700 33.825 -1.125 RESID 58 (M): H 7.970 7.970 7.912 0.058 RESID 59 (P): HA 4.450 4.450 4.603 -0.153 RESID 59 (P): C 177.400 177.400 178.577 -1.177 RESID 59 (P): CA 63.100 63.100 62.622 0.478 RESID 59 (P): CB 31.900 31.900 32.655 -0.755 RESID 60 (S): N 114.900 114.900 115.935 -1.035 RESID 60 (S): HA 4.340 4.340 4.014 0.326 RESID 60 (S): C 174.700 174.700 176.513 -1.813 RESID 60 (S): CA 59.100 59.100 61.456 -2.356 RESID 60 (S): CB 63.200 63.200 62.953 0.247 RESID 60 (S): H 8.360 8.360 8.755 -0.395 RESID 61 (N): N 120.800 120.800 120.868 -0.068 RESID 61 (N): HA 4.810 4.810 4.552 0.258 RESID 61 (N): C 175.500 175.500 176.416 -0.916 RESID 61 (N): CA 53.000 53.000 55.084 -2.084 RESID 61 (N): CB 37.900 37.900 38.498 -0.598 RESID 61 (N): H 7.990 7.990 8.567 -0.577 RESID 62 (C): N 117.800 117.800 117.223 0.577 RESID 62 (C): HA 4.590 4.590 4.366 0.224 RESID 62 (C): C 175.300 175.300 175.113 0.187 RESID 62 (C): CA 59.200 59.200 60.605 -1.405 RESID 62 (C): CB 27.400 27.400 27.790 -0.390 RESID 62 (C): H 8.260 8.260 7.770 0.490 RESID 63 (G): N 111.300 111.300 109.412 1.888 RESID 63 (G): C 175.600 175.600 175.190 0.410 RESID 63 (G): CA 46.300 46.300 44.851 1.449 RESID 63 (G): H 8.520 8.520 7.736 0.784 RESID 64 (L): N 122.400 122.400 120.545 1.855 RESID 64 (L): HA 4.050 4.050 4.253 -0.203 RESID 64 (L): C 177.900 177.900 177.853 0.047 RESID 64 (L): CA 57.600 57.600 56.040 1.560 RESID 64 (L): CB 42.000 42.000 41.303 0.697 RESID 64 (L): H 7.910 7.910 8.439 -0.529 RESID 65 (E): N 117.900 117.900 117.462 0.438 RESID 65 (E): HA 3.910 3.910 3.970 -0.060 RESID 65 (E): C 179.100 179.100 177.416 1.684 RESID 65 (E): CA 60.000 60.000 58.447 1.553 RESID 65 (E): CB 28.400 28.400 28.699 -0.299 RESID 65 (E): H 8.660 8.660 8.469 0.191 RESID 66 (E): N 120.000 120.000 120.273 -0.273 RESID 66 (E): HA 4.120 4.120 4.082 0.038 RESID 66 (E): C 178.200 178.200 178.389 -0.189 RESID 66 (E): CA 59.100 59.100 58.968 0.132 RESID 66 (E): CB 29.100 29.100 29.459 -0.359 RESID 66 (E): H 8.220 8.220 7.753 0.467 RESID 67 (K): N 119.300 119.300 118.234 1.066 RESID 67 (K): HA 4.140 4.140 4.023 0.117 RESID 67 (K): C 179.400 179.400 178.971 0.429 RESID 67 (K): CA 58.900 58.900 59.158 -0.258 RESID 67 (K): CB 32.100 32.100 31.700 0.400 RESID 67 (K): H 7.780 7.780 7.816 -0.036 RESID 68 (I): N 118.400 118.400 118.682 -0.282 RESID 68 (I): HA 3.720 3.720 3.810 -0.090 RESID 68 (I): C 177.800 177.800 177.624 0.176 RESID 68 (I): CA 64.500 64.500 64.430 0.071 RESID 68 (I): CB 37.300 37.300 37.633 -0.333 RESID 68 (I): H 8.230 8.230 7.353 0.877 RESID 69 (A): N 122.900 122.900 120.545 2.355 RESID 69 (A): HA 4.220 4.220 4.100 0.120 RESID 69 (A): C 179.600 179.600 178.630 0.970 RESID 69 (A): CA 54.400 54.400 54.496 -0.096 RESID 69 (A): CB 17.900 17.900 18.292 -0.392 RESID 69 (A): H 8.070 8.070 7.707 0.363 RESID 70 (N): N 115.400 115.400 115.971 -0.571 RESID 70 (N): HA 4.870 4.870 4.694 0.176 RESID 70 (N): C 176.500 176.500 177.246 -0.746 RESID 70 (N): CA 54.300 54.300 54.874 -0.574 RESID 70 (N): CB 38.700 38.700 39.584 -0.884 RESID 70 (N): H 7.880 7.880 7.726 0.154 RESID 71 (L): N 120.600 120.600 117.608 2.992 RESID 71 (L): HA 4.330 4.330 4.279 0.051 RESID 71 (L): C 178.300 178.300 177.912 0.388 RESID 71 (L): CA 56.300 56.300 55.316 0.984 RESID 71 (L): CB 42.300 42.300 41.842 0.458 RESID 71 (L): H 7.820 7.820 7.562 0.258 RESID 72 (G): N 106.800 106.800 108.784 -1.984 RESID 72 (G): C 174.400 174.400 173.839 0.561 RESID 72 (G): CA 45.700 45.700 44.949 0.751 RESID 72 (G): H 8.240 8.240 8.013 0.227 RESID 73 (S): N 115.600 115.600 118.117 -2.517 RESID 73 (S): HA 4.570 4.570 4.720 -0.150 RESID 73 (S): C 175.000 175.000 173.932 1.068 RESID 73 (S): CA 58.900 58.900 57.251 1.649 RESID 73 (S): CB 63.600 63.600 65.475 -1.875 RESID 73 (S): H 8.220 8.220 8.135 0.085 RESID 74 (C): N 119.300 119.300 125.976 -6.676 RESID 74 (C): HA 4.650 4.650 4.685 -0.035 RESID 74 (C): C 174.500 174.500 174.994 -0.494 RESID 74 (C): CA 58.700 58.700 59.021 -0.321 RESID 74 (C): CB 27.700 27.700 28.920 -1.220 RESID 74 (C): H 8.260 8.260 8.971 -0.711 RESID 75 (N): N 120.000 120.000 124.144 -4.144 RESID 75 (N): HA 4.840 4.840 4.495 0.345 RESID 75 (N): C 174.700 174.700 175.276 -0.576 RESID 75 (N): CA 53.800 53.800 55.152 -1.352 RESID 75 (N): CB 38.900 38.900 38.638 0.262 RESID 75 (N): H 8.430 8.430 9.128 -0.698 RESID 76 (D): N 119.200 119.200 117.983 1.217 RESID 76 (D): HA 4.670 4.670 4.633 0.037 RESID 76 (D): C 175.500 175.500 177.911 -2.411 RESID 76 (D): CA 54.400 54.400 56.174 -1.774 RESID 76 (D): CB 40.600 40.600 40.757 -0.157 RESID 76 (D): H 8.300 8.300 8.638 -0.338 RESID 77 (S): N 112.800 112.800 115.419 -2.619 RESID 77 (S): HA 4.260 4.260 4.439 -0.179 RESID 77 (S): C 173.300 173.300 174.677 -1.377 RESID 77 (S): CA 59.000 59.000 59.167 -0.167 RESID 77 (S): CB 63.100 63.100 64.202 -1.102 RESID 77 (S): H 8.220 8.220 7.878 0.342 RESID 78 (K): N 120.600 120.600 117.198 3.402 RESID 78 (K): HA 4.560 4.560 3.953 0.607 RESID 78 (K): C 175.300 175.300 176.314 -1.014 RESID 78 (K): CA 55.600 55.600 57.211 -1.611 RESID 78 (K): CB 33.300 33.300 31.761 1.539 RESID 78 (K): H 7.930 7.930 8.018 -0.088 RESID 79 (L): N 123.700 123.700 120.324 3.376 RESID 79 (L): HA 4.780 4.780 4.316 0.464 RESID 79 (L): C 176.100 176.100 177.075 -0.975 RESID 79 (L): CA 54.200 54.200 55.150 -0.950 RESID 79 (L): CB 42.000 42.000 43.250 -1.250 RESID 79 (L): H 9.020 9.020 8.398 0.622 RESID 80 (E): N 121.200 121.200 116.376 4.824 RESID 80 (E): HA 4.900 4.900 4.883 0.017 RESID 80 (E): C 177.100 177.100 177.299 -0.199 RESID 80 (E): CA 55.200 55.200 54.178 1.022 RESID 80 (E): CB 31.600 31.600 32.866 -1.266 RESID 80 (E): H 8.630 8.630 7.910 0.720 RESID 81 (F): N 123.500 123.500 122.442 1.058 RESID 81 (F): HA 3.530 3.530 3.861 -0.331 RESID 81 (F): C 177.000 177.000 177.069 -0.069 RESID 81 (F): CA 62.300 62.300 62.762 -0.462 RESID 81 (F): CB 38.500 38.500 39.304 -0.804 RESID 81 (F): H 9.360 9.360 8.911 0.449 RESID 82 (R): N 116.500 116.500 118.703 -2.203 RESID 82 (R): HA 4.040 4.040 4.062 -0.022 RESID 82 (R): C 178.000 178.000 178.338 -0.338 RESID 82 (R): CA 59.200 59.200 58.948 0.252 RESID 82 (R): CB 29.200 29.200 29.414 -0.214 RESID 82 (R): H 8.940 8.940 8.959 -0.019 RESID 83 (S): N 115.700 115.700 114.801 0.899 RESID 83 (S): HA 4.510 4.510 4.346 0.164 RESID 83 (S): C 175.800 175.800 176.246 -0.446 RESID 83 (S): CA 61.700 61.700 61.341 0.359 RESID 83 (S): CB 62.700 62.700 62.933 -0.233 RESID 83 (S): H 7.610 7.610 7.928 -0.318 RESID 84 (F): N 122.200 122.200 123.621 -1.421 RESID 84 (F): HA 4.220 4.220 4.341 -0.121 RESID 84 (F): C 175.000 175.000 176.452 -1.452 RESID 84 (F): CA 60.000 60.000 61.054 -1.054 RESID 84 (F): CB 39.200 39.200 39.548 -0.348 RESID 84 (F): H 7.490 7.490 7.715 -0.225 RESID 85 (W): N 120.700 120.700 120.480 0.220 RESID 85 (W): HA 3.760 3.760 4.099 -0.339 RESID 85 (W): CA 59.800 59.800 60.630 -0.830 RESID 85 (W): CB 29.200 29.200 29.546 -0.346 RESID 85 (W): H 8.770 8.770 8.105 0.665 RESID 86 (E): N 119.100 119.100 117.671 1.429 RESID 86 (E): HA 4.080 4.080 3.874 0.206 RESID 86 (E): C 179.100 179.100 178.951 0.149 RESID 86 (E): CA 59.300 59.300 59.379 -0.079 RESID 86 (E): CB 29.500 29.500 29.143 0.357 RESID 86 (E): H 8.150 8.150 8.115 0.035 RESID 87 (L): N 120.800 120.800 120.347 0.453 RESID 87 (L): HA 4.050 4.050 4.027 0.023 RESID 87 (L): C 178.900 178.900 178.533 0.367 RESID 87 (L): CA 57.900 57.900 57.445 0.455 RESID 87 (L): CB 41.300 41.300 41.889 -0.589 RESID 87 (L): H 7.600 7.600 7.504 0.096 RESID 88 (I): N 115.200 115.200 119.486 -4.286 RESID 88 (I): HA 3.580 3.580 3.397 0.183 RESID 88 (I): C 177.300 177.300 177.523 -0.223 RESID 88 (I): CA 63.000 63.000 65.212 -2.212 RESID 88 (I): CB 35.600 35.600 36.828 -1.228 RESID 88 (I): H 7.960 7.960 7.318 0.642 RESID 89 (G): N 108.100 108.100 107.424 0.676 RESID 89 (G): C 175.700 175.700 175.254 0.446 RESID 89 (G): CA 45.400 45.400 46.887 -1.487 RESID 89 (G): H 7.620 7.620 7.555 0.065 RESID 90 (E): N 120.000 120.000 120.925 -0.925 RESID 90 (E): HA 3.960 3.960 4.125 -0.165 RESID 90 (E): C 179.100 179.100 178.956 0.144 RESID 90 (E): CA 58.200 58.200 57.833 0.367 RESID 90 (E): CB 28.800 28.800 29.695 -0.895 RESID 90 (E): H 7.410 7.410 7.449 -0.039 RESID 91 (A): N 122.400 122.400 123.203 -0.803 RESID 91 (A): HA 4.020 4.020 3.992 0.028 RESID 91 (A): C 178.700 178.700 179.129 -0.429 RESID 91 (A): CA 54.000 54.000 54.851 -0.851 RESID 91 (A): CB 18.000 18.000 18.128 -0.128 RESID 91 (A): H 7.610 7.610 7.939 -0.329 RESID 92 (A): N 118.000 118.000 116.914 1.086 RESID 92 (A): HA 3.670 3.670 4.438 -0.768 RESID 92 (A): C 177.900 177.900 177.652 0.248 RESID 92 (A): CA 53.900 53.900 52.793 1.107 RESID 92 (A): CB 17.900 17.900 18.332 -0.432 RESID 92 (A): H 7.740 7.740 7.719 0.021 RESID 93 (K): N 114.600 114.600 117.261 -2.661 RESID 93 (K): HA 3.770 3.770 4.137 -0.367 RESID 93 (K): C 177.000 177.000 177.034 -0.034 RESID 93 (K): CA 57.500 57.500 57.522 -0.022 RESID 93 (K): CB 31.800 31.800 32.331 -0.531 RESID 93 (K): H 7.200 7.200 7.709 -0.509 RESID 94 (S): N 113.000 113.000 112.597 0.403 RESID 94 (S): HA 4.450 4.450 4.490 -0.040 RESID 94 (S): C 174.500 174.500 174.743 -0.243 RESID 94 (S): CA 58.800 58.800 60.016 -1.216 RESID 94 (S): CB 63.900 63.900 65.033 -1.133 RESID 94 (S): H 7.530 7.530 7.749 -0.219 RESID 95 (V): N 122.100 122.100 123.068 -0.968 RESID 95 (V): HA 3.940 3.940 4.218 -0.278 RESID 95 (V): C 175.400 175.400 173.980 1.420 RESID 95 (V): CA 63.200 63.200 61.565 1.635 RESID 95 (V): CB 31.500 31.500 31.265 0.235 RESID 95 (V): H 7.440 7.440 7.700 -0.260 RESID 96 (K): N 126.300 126.300 125.121 1.179 RESID 96 (K): HA 4.400 4.400 4.538 -0.138 RESID 96 (K): C 176.000 176.000 175.410 0.590 RESID 96 (K): CA 55.500 55.500 55.007 0.493 RESID 96 (K): CB 32.500 32.500 32.987 -0.487 RESID 96 (K): H 8.470 8.470 7.750 0.720 RESID 97 (L): N 123.400 123.400 122.957 0.443 RESID 97 (L): HA 4.410 4.410 4.248 0.162 RESID 97 (L): C 176.700 176.700 177.397 -0.697 RESID 97 (L): CA 54.400 54.400 55.021 -0.621 RESID 97 (L): CB 42.300 42.300 41.770 0.530 RESID 97 (L): H 8.140 8.140 8.450 -0.310 RESID 98 (E): N 121.400 121.400 122.363 -0.963 RESID 98 (E): HA 4.340 4.340 4.215 0.125 RESID 98 (E): C 175.900 175.900 176.161 -0.261 RESID 98 (E): CA 56.200 56.200 56.634 -0.434 RESID 98 (E): CB 30.100 30.100 30.072 0.028 RESID 98 (E): H 8.320 8.320 8.500 -0.180 RESID 99 (R): N 122.800 122.800 117.110 5.690 RESID 99 (R): HA 4.810 4.810 4.258 0.552 RESID 99 (R): C 173.900 173.900 174.334 -0.434 RESID 99 (R): CA 53.600 53.600 55.910 -2.310 RESID 99 (R): CB 29.900 29.900 27.300 2.600 RESID 99 (R): H 8.280 8.280 8.524 -0.244 RESID 100 (P): HA 4.520 4.520 4.385 0.135 RESID 100 (P): C 176.700 176.700 175.872 0.828 RESID 100 (P): CA 62.800 62.800 63.119 -0.319 RESID 100 (P): CB 31.700 31.700 32.886 -1.185 RESID 101 (V): N 120.500 120.500 122.621 -2.121 RESID 101 (V): HA 4.130 4.130 4.255 -0.125 RESID 101 (V): C 176.000 176.000 176.428 -0.428 RESID 101 (V): CA 62.100 62.100 60.488 1.612 RESID 101 (V): CB 32.200 32.200 34.457 -2.257 RESID 101 (V): H 8.230 8.230 8.228 0.002 RESID 102 (R): N 124.600 124.600 125.560 -0.960 RESID 102 (R): HA 4.420 4.420 3.946 0.474 RESID 102 (R): C 176.400 176.400 176.389 0.011 RESID 102 (R): CA 55.900 55.900 56.702 -0.802 RESID 102 (R): CB 30.700 30.700 30.145 0.555 RESID 102 (R): H 8.390 8.390 8.637 -0.247 RESID 103 (G): N 110.400 110.400 105.375 5.025 RESID 103 (G): C 172.900 172.900 174.271 -1.371 RESID 103 (G): CA 45.000 45.000 44.758 0.242 RESID 103 (G): H 8.400 8.400 7.924 0.476 N HA C CA CB H RESID 6 (S): 0.274 -0.115 0.187 -0.127 -1.001 -0.090 RESID 7 (A): -0.457 -0.138 0.725 0.586 -0.417 -0.120 RESID 8 (N): -1.092 -0.008 -1.946 -0.475 -0.969 0.743 RESID 9 (A): -4.881 0.612 0.376 -2.128 1.110 -1.248 RESID 10 (E): 1.699 0.080 -0.366 -0.059 -0.151 0.334 RESID 11 (D): 0.873 -0.020 0.779 1.218 -0.004 0.209 RESID 12 (A): 3.044 0.460 1.890 -0.191 1.649 0.769 RESID 13 (Q): 1.162 0.052 -0.836 -0.086 -0.953 0.122 RESID 14 (E): 1.058 0.115 -1.051 -2.005 0.054 -0.318 RESID 15 (F): 4.215 0.253 0.258 -0.985 0.088 0.422 RESID 16 (S): 2.750 0.351 -0.648 -0.332 1.009 0.251 RESID 17 (D): -1.732 0.086 1.875 0.204 -1.119 0.350 RESID 18 (V): 1.003 -0.265 -0.377 1.461 0.027 0.413 RESID 19 (E): 0.685 -0.326 -0.616 -0.090 -0.677 -0.505 RESID 20 (R): 0.297 -0.008 0.171 0.051 -0.312 0.123 RESID 21 (A): 0.812 0.204 -0.471 0.283 -0.141 0.481 RESID 22 (I): -0.795 0.074 -0.635 0.174 -0.321 0.053 RESID 23 (E): 0.337 -0.117 -1.202 0.335 0.024 0.583 RESID 24 (T): 1.606 -0.138 0.618 0.575 -0.520 0.809 RESID 25 (L): 2.029 -0.123 -0.448 1.195 -0.105 0.171 RESID 26 (I): -1.345 0.070 0.282 0.511 -0.621 0.328 RESID 27 (K): 0.885 1.067 1.079 1.188 0.595 0.904 RESID 28 (N): 0.159 -0.080 -1.326 1.806 1.530 0.359 RESID 29 (F): -2.635 0.057 -0.592 -0.702 -0.486 -0.325 RESID 30 (H): -0.550 -0.061 0.594 0.647 -0.232 0.462 RESID 31 (Q): 2.134 -0.066 0.350 0.430 -1.051 0.223 RESID 32 (Y): -2.335 -0.294 -0.956 0.890 -2.373 -0.132 RESID 33 (S): -2.776 0.026 0.115 -0.191 1.910 -0.713 RESID 34 (V): -0.013 0.106 0.671 0.034 0.256 0.288 RESID 35 (E): 2.212 0.055 -0.667 -0.566 -0.317 0.212 RESID 36 (G): 2.388 ----- -0.042 0.220 ----- 0.165 RESID 37 (G): 1.603 ----- -0.216 0.204 ----- 0.556 RESID 38 (K): 3.251 0.637 -0.373 -1.679 2.295 -0.014 RESID 39 (E): 2.435 0.015 -0.872 -0.473 -1.383 0.387 RESID 40 (T): -2.304 0.290 1.005 -0.853 0.028 -0.639 RESID 41 (L): -1.715 0.237 1.487 -0.980 -0.034 0.237 RESID 42 (T): -4.979 0.084 -0.006 0.215 -1.549 0.495 RESID 43 (P): ----- 0.101 0.194 -0.434 0.152 ----- RESID 44 (S): 0.684 -0.169 -0.033 -0.010 -0.746 -0.596 RESID 45 (E): 2.633 -0.105 0.762 1.239 0.128 -0.135 RESID 46 (L): -4.202 0.145 -1.083 -1.240 -1.157 -0.203 RESID 47 (R): 2.587 -0.188 0.264 0.485 -0.965 0.082 RESID 48 (D): 2.596 -0.151 -1.305 0.753 -1.937 0.636 RESID 49 (L): 3.269 -0.551 0.909 1.334 0.179 0.017 RESID 50 (V): -1.836 -0.065 0.630 -0.452 0.188 0.484 RESID 51 (T): 2.518 -0.085 0.115 0.838 0.074 0.686 RESID 52 (Q): -2.572 0.059 0.623 -0.505 -0.792 0.446 RESID 53 (Q): -3.823 0.318 0.759 -1.497 -2.099 0.369 RESID 54 (L): 0.278 0.375 2.147 1.162 0.797 0.164 RESID 55 (P): ----- -0.107 0.736 0.915 -0.986 ----- RESID 56 (H): 0.570 0.142 0.190 -0.381 -0.973 1.641 RESID 57 (L): -2.816 -0.058 0.051 -0.530 -0.616 0.008 RESID 58 (M): 3.636 -0.435 -1.781 0.493 -1.125 0.058 RESID 59 (P): ----- -0.153 -1.177 0.478 -0.755 ----- RESID 60 (S): -1.035 0.326 -1.813 -2.356 0.247 -0.395 RESID 61 (N): -0.068 0.258 -0.916 -2.084 -0.598 -0.577 RESID 62 (C): 0.577 0.224 0.187 -1.405 -0.390 0.490 RESID 63 (G): 1.888 ----- 0.410 1.449 ----- 0.784 RESID 64 (L): 1.855 -0.203 0.047 1.560 0.697 -0.529 RESID 65 (E): 0.438 -0.060 1.684 1.553 -0.299 0.191 RESID 66 (E): -0.273 0.038 -0.189 0.132 -0.359 0.467 RESID 67 (K): 1.066 0.117 0.429 -0.258 0.400 -0.036 RESID 68 (I): -0.282 -0.090 0.176 0.071 -0.333 0.877 RESID 69 (A): 2.355 0.120 0.970 -0.096 -0.392 0.363 RESID 70 (N): -0.571 0.176 -0.746 -0.574 -0.884 0.154 RESID 71 (L): 2.992 0.051 0.388 0.984 0.458 0.258 RESID 72 (G): -1.984 ----- 0.561 0.751 ----- 0.227 RESID 73 (S): -2.517 -0.150 1.068 1.649 -1.875 0.085 RESID 74 (C): -6.676 -0.035 -0.494 -0.321 -1.220 -0.711 RESID 75 (N): -4.144 0.345 -0.576 -1.352 0.262 -0.698 RESID 76 (D): 1.217 0.037 -2.411 -1.774 -0.157 -0.338 RESID 77 (S): -2.619 -0.179 -1.377 -0.167 -1.102 0.342 RESID 78 (K): 3.402 0.607 -1.014 -1.611 1.539 -0.088 RESID 79 (L): 3.376 0.464 -0.975 -0.950 -1.250 0.622 RESID 80 (E): 4.824 0.017 -0.199 1.022 -1.266 0.720 RESID 81 (F): 1.058 -0.331 -0.069 -0.462 -0.804 0.449 RESID 82 (R): -2.203 -0.022 -0.338 0.252 -0.214 -0.019 RESID 83 (S): 0.899 0.164 -0.446 0.359 -0.233 -0.318 RESID 84 (F): -1.421 -0.121 -1.452 -1.054 -0.348 -0.225 RESID 85 (W): 0.220 -0.339 ----- -0.830 -0.346 0.665 RESID 86 (E): 1.429 0.206 0.149 -0.079 0.357 0.035 RESID 87 (L): 0.453 0.023 0.367 0.455 -0.589 0.096 RESID 88 (I): -4.286 0.183 -0.223 -2.212 -1.228 0.642 RESID 89 (G): 0.676 ----- 0.446 -1.487 ----- 0.065 RESID 90 (E): -0.925 -0.165 0.144 0.367 -0.895 -0.039 RESID 91 (A): -0.803 0.028 -0.429 -0.851 -0.128 -0.329 RESID 92 (A): 1.086 -0.768 0.248 1.107 -0.432 0.021 RESID 93 (K): -2.661 -0.367 -0.034 -0.022 -0.531 -0.509 RESID 94 (S): 0.403 -0.040 -0.243 -1.216 -1.133 -0.219 RESID 95 (V): -0.968 -0.278 1.420 1.635 0.235 -0.260 RESID 96 (K): 1.179 -0.138 0.590 0.493 -0.487 0.720 RESID 97 (L): 0.443 0.162 -0.697 -0.621 0.530 -0.310 RESID 98 (E): -0.963 0.125 -0.261 -0.434 0.028 -0.180 RESID 99 (R): 5.690 0.552 -0.434 -2.310 2.600 -0.244 RESID 100 (P): ----- 0.135 0.828 -0.319 -1.185 ----- RESID 101 (V): -2.121 -0.125 -0.428 1.612 -2.257 0.002 RESID 102 (R): -0.960 0.474 0.011 -0.802 0.555 -0.247 RESID 103 (G): 5.025 ----- -1.371 0.242 ----- 0.476 DATA CS_STAT_INFO N RMS: 2.358 ppm Count: 95 Average Difference: -0.190 +/- 2.363 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 95 Average Difference: -0.020 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 98 Average Difference: 0.076 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 99 Average Difference: 0.082 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 93 Average Difference: 0.283 +/- 0.929 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 95 Average Difference: -0.132 +/- 0.450 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 123.499 0.601 RESID 5 (R): HA 4.050 4.050 4.624 -0.574 RESID 5 (R): C 173.800 173.800 175.466 -1.666 RESID 5 (R): CA 56.000 56.000 55.909 0.091 RESID 5 (R): CB 30.700 30.700 31.806 -1.106 RESID 5 (R): H 8.570 8.570 8.691 -0.121 RESID 6 (S): N 117.500 117.500 117.260 0.240 RESID 6 (S): HA 4.510 4.510 4.656 -0.146 RESID 6 (S): C 174.100 174.100 174.488 -0.388 RESID 6 (S): CA 58.000 58.000 58.004 -0.004 RESID 6 (S): CB 63.700 63.700 64.751 -1.051 RESID 6 (S): H 8.370 8.370 8.598 -0.228 RESID 7 (A): N 125.900 125.900 128.912 -3.012 RESID 7 (A): HA 4.400 4.400 4.372 0.028 RESID 7 (A): C 177.200 177.200 177.768 -0.568 RESID 7 (A): CA 52.600 52.600 51.888 0.712 RESID 7 (A): CB 19.000 19.000 17.394 1.606 RESID 7 (A): H 8.410 8.410 8.700 -0.290 RESID 8 (N): N 117.400 117.400 120.767 -3.367 RESID 8 (N): HA 4.770 4.770 4.389 0.381 RESID 8 (N): C 174.900 174.900 176.655 -1.755 RESID 8 (N): CA 52.900 52.900 56.183 -3.283 RESID 8 (N): CB 38.800 38.800 38.838 -0.038 RESID 8 (N): H 8.360 8.360 8.245 0.115 RESID 9 (A): N 124.400 124.400 121.483 2.917 RESID 9 (A): HA 4.350 4.350 4.103 0.247 RESID 9 (A): C 177.800 177.800 179.268 -1.468 RESID 9 (A): CA 52.700 52.700 54.647 -1.947 RESID 9 (A): CB 18.900 18.900 18.440 0.460 RESID 9 (A): H 8.270 8.270 8.722 -0.452 RESID 10 (E): N 119.300 119.300 115.615 3.685 RESID 10 (E): HA 4.310 4.310 4.205 0.105 RESID 10 (E): C 176.400 176.400 177.290 -0.890 RESID 10 (E): CA 56.900 56.900 57.652 -0.752 RESID 10 (E): CB 29.600 29.600 29.492 0.108 RESID 10 (E): H 8.470 8.470 7.977 0.493 RESID 11 (D): N 120.600 120.600 118.242 2.358 RESID 11 (D): HA 4.610 4.610 4.733 -0.123 RESID 11 (D): C 176.100 176.100 175.370 0.730 RESID 11 (D): CA 54.300 54.300 53.898 0.402 RESID 11 (D): CB 40.800 40.800 43.180 -2.380 RESID 11 (D): H 8.200 8.200 7.796 0.404 RESID 12 (A): N 123.800 123.800 122.082 1.718 RESID 12 (A): HA 4.090 4.090 4.086 0.004 RESID 12 (A): C 177.800 177.800 177.428 0.372 RESID 12 (A): CA 52.500 52.500 53.013 -0.513 RESID 12 (A): CB 18.800 18.800 18.658 0.142 RESID 12 (A): H 8.070 8.070 8.220 -0.150 RESID 13 (Q): N 118.500 118.500 121.604 -3.104 RESID 13 (Q): HA 4.270 4.270 4.094 0.176 RESID 13 (Q): C 175.700 175.700 176.719 -1.019 RESID 13 (Q): CA 55.900 55.900 57.954 -2.054 RESID 13 (Q): CB 29.100 29.100 29.462 -0.362 RESID 13 (Q): H 8.230 8.230 8.908 -0.678 RESID 14 (E): N 120.600 120.600 113.608 6.992 RESID 14 (E): HA 4.300 4.300 4.167 0.133 RESID 14 (E): C 175.800 175.800 174.630 1.170 RESID 14 (E): CA 55.800 55.800 55.776 0.024 RESID 14 (E): CB 29.900 29.900 30.093 -0.193 RESID 14 (E): H 8.100 8.100 7.704 0.396 RESID 15 (F): N 121.100 121.100 119.654 1.446 RESID 15 (F): HA 4.880 4.880 4.947 -0.067 RESID 15 (F): C 176.900 176.900 176.527 0.373 RESID 15 (F): CA 55.300 55.300 56.624 -1.324 RESID 15 (F): CB 39.300 39.300 40.049 -0.749 RESID 15 (F): H 8.030 8.030 7.275 0.755 RESID 16 (S): N 119.400 119.400 116.978 2.422 RESID 16 (S): HA 4.850 4.850 4.500 0.350 RESID 16 (S): C 174.800 174.800 175.629 -0.829 RESID 16 (S): CA 57.000 57.000 57.678 -0.678 RESID 16 (S): CB 65.600 65.600 65.038 0.562 RESID 16 (S): H 9.530 9.530 8.721 0.809 RESID 17 (D): N 121.300 121.300 123.371 -2.071 RESID 17 (D): HA 4.550 4.550 4.430 0.120 RESID 17 (D): C 179.700 179.700 178.044 1.656 RESID 17 (D): CA 58.000 58.000 57.897 0.103 RESID 17 (D): CB 39.500 39.500 40.561 -1.061 RESID 17 (D): H 9.270 9.270 9.056 0.214 RESID 18 (V): N 120.600 120.600 118.332 2.268 RESID 18 (V): HA 3.680 3.680 3.916 -0.236 RESID 18 (V): C 176.900 176.900 176.787 0.113 RESID 18 (V): CA 66.500 66.500 65.036 1.464 RESID 18 (V): CB 31.900 31.900 32.353 -0.453 RESID 18 (V): H 8.230 8.230 7.967 0.263 RESID 19 (E): N 121.000 121.000 119.985 1.015 RESID 19 (E): HA 3.740 3.740 4.072 -0.332 RESID 19 (E): C 178.600 178.600 178.705 -0.105 RESID 19 (E): CA 60.000 60.000 59.466 0.534 RESID 19 (E): CB 28.700 28.700 29.746 -1.046 RESID 19 (E): H 8.180 8.180 7.810 0.370 RESID 20 (R): N 118.100 118.100 118.104 -0.004 RESID 20 (R): HA 4.300 4.300 4.094 0.206 RESID 20 (R): C 178.700 178.700 178.446 0.254 RESID 20 (R): CA 59.100 59.100 58.774 0.326 RESID 20 (R): CB 29.700 29.700 29.364 0.336 RESID 20 (R): H 8.920 8.920 8.686 0.234 RESID 21 (A): N 123.800 123.800 122.614 1.186 RESID 21 (A): HA 4.420 4.420 4.198 0.222 RESID 21 (A): C 179.300 179.300 179.317 -0.017 RESID 21 (A): CA 55.200 55.200 54.697 0.503 RESID 21 (A): CB 17.900 17.900 18.214 -0.314 RESID 21 (A): H 8.060 8.060 7.564 0.496 RESID 22 (I): N 118.200 118.200 118.486 -0.286 RESID 22 (I): HA 3.720 3.720 3.694 0.026 RESID 22 (I): C 177.500 177.500 178.185 -0.685 RESID 22 (I): CA 66.000 66.000 65.609 0.391 RESID 22 (I): CB 37.400 37.400 37.734 -0.334 RESID 22 (I): H 8.010 8.010 7.543 0.467 RESID 23 (E): N 120.100 120.100 119.459 0.641 RESID 23 (E): HA 3.960 3.960 3.970 -0.010 RESID 23 (E): C 178.000 178.000 179.010 -1.010 RESID 23 (E): CA 60.300 60.300 59.852 0.448 RESID 23 (E): CB 29.500 29.500 29.362 0.138 RESID 23 (E): H 8.450 8.450 7.922 0.528 RESID 24 (T): N 117.300 117.300 116.640 0.660 RESID 24 (T): HA 4.010 4.010 4.106 -0.096 RESID 24 (T): C 177.000 177.000 176.979 0.021 RESID 24 (T): CA 67.100 67.100 66.763 0.337 RESID 24 (T): CB 68.200 68.200 68.889 -0.689 RESID 24 (T): H 8.720 8.720 8.135 0.585 RESID 25 (L): N 123.400 123.400 119.313 4.087 RESID 25 (L): HA 4.280 4.280 4.472 -0.192 RESID 25 (L): C 178.200 178.200 178.387 -0.187 RESID 25 (L): CA 59.300 59.300 57.853 1.447 RESID 25 (L): CB 41.700 41.700 41.798 -0.098 RESID 25 (L): H 8.150 8.150 7.644 0.506 RESID 26 (I): N 119.500 119.500 121.198 -1.698 RESID 26 (I): HA 4.000 4.000 3.886 0.114 RESID 26 (I): C 177.900 177.900 179.100 -1.200 RESID 26 (I): CA 64.100 64.100 63.594 0.505 RESID 26 (I): CB 37.300 37.300 36.696 0.604 RESID 26 (I): H 8.510 8.510 8.265 0.245 RESID 27 (K): N 120.500 120.500 119.801 0.699 RESID 27 (K): HA 4.150 4.150 4.226 -0.076 RESID 27 (K): C 179.600 179.600 178.664 0.936 RESID 27 (K): CA 60.100 60.100 59.081 1.019 RESID 27 (K): CB 32.000 32.000 31.570 0.430 RESID 27 (K): H 9.000 9.000 8.595 0.405 RESID 28 (N): N 117.300 117.300 115.708 1.592 RESID 28 (N): HA 4.560 4.560 4.644 -0.084 RESID 28 (N): C 176.000 176.000 176.558 -0.558 RESID 28 (N): CA 57.700 57.700 55.690 2.010 RESID 28 (N): CB 40.300 40.300 38.165 2.135 RESID 28 (N): H 7.990 7.990 7.690 0.300 RESID 29 (F): N 119.100 119.100 121.314 -2.214 RESID 29 (F): HA 3.910 3.910 3.676 0.234 RESID 29 (F): C 176.200 176.200 177.318 -1.118 RESID 29 (F): CA 61.200 61.200 61.085 0.115 RESID 29 (F): CB 38.600 38.600 38.886 -0.286 RESID 29 (F): H 7.990 7.990 7.733 0.257 RESID 30 (H): N 114.700 114.700 116.563 -1.863 RESID 30 (H): HA 4.320 4.320 4.110 0.210 RESID 30 (H): C 177.400 177.400 176.792 0.608 RESID 30 (H): CA 58.500 58.500 59.263 -0.763 RESID 30 (H): CB 29.600 29.600 29.632 -0.032 RESID 30 (H): H 8.180 8.180 7.689 0.491 RESID 31 (Q): N 118.500 118.500 115.547 2.953 RESID 31 (Q): HA 4.080 4.080 4.059 0.021 RESID 31 (Q): C 176.600 176.600 177.435 -0.835 RESID 31 (Q): CA 57.800 57.800 58.379 -0.579 RESID 31 (Q): CB 28.400 28.400 29.146 -0.746 RESID 31 (Q): H 8.280 8.280 8.216 0.064 RESID 32 (Y): N 115.700 115.700 116.615 -0.915 RESID 32 (Y): HA 4.210 4.210 4.460 -0.250 RESID 32 (Y): C 174.800 174.800 176.564 -1.764 RESID 32 (Y): CA 59.700 59.700 58.307 1.393 RESID 32 (Y): CB 38.700 38.700 40.516 -1.816 RESID 32 (Y): H 7.410 7.410 8.051 -0.641 RESID 33 (S): N 114.000 114.000 118.644 -4.644 RESID 33 (S): HA 4.530 4.530 4.292 0.238 RESID 33 (S): C 175.000 175.000 174.526 0.474 RESID 33 (S): CA 57.200 57.200 59.497 -2.297 RESID 33 (S): CB 63.200 63.200 61.620 1.581 RESID 33 (S): H 7.260 7.260 7.812 -0.552 RESID 34 (V): N 126.600 126.600 119.074 7.526 RESID 34 (V): HA 4.010 4.010 4.059 -0.049 RESID 34 (V): C 177.800 177.800 176.437 1.363 RESID 34 (V): CA 64.400 64.400 64.161 0.239 RESID 34 (V): CB 32.100 32.100 31.884 0.216 RESID 34 (V): H 8.490 8.490 8.165 0.325 RESID 35 (E): N 122.100 122.100 120.616 1.484 RESID 35 (E): HA 4.250 4.250 4.328 -0.078 RESID 35 (E): C 177.800 177.800 178.131 -0.331 RESID 35 (E): CA 57.500 57.500 57.432 0.068 RESID 35 (E): CB 29.800 29.800 30.476 -0.676 RESID 35 (E): H 8.980 8.980 9.095 -0.115 RESID 36 (G): N 108.500 108.500 106.882 1.618 RESID 36 (G): C 175.000 175.000 174.235 0.765 RESID 36 (G): CA 45.300 45.300 45.005 0.295 RESID 36 (G): H 8.490 8.490 8.267 0.223 RESID 37 (G): N 108.700 108.700 107.594 1.106 RESID 37 (G): C 174.100 174.100 173.616 0.484 RESID 37 (G): CA 45.800 45.800 44.498 1.302 RESID 37 (G): H 8.140 8.140 7.382 0.758 RESID 38 (K): N 118.000 118.000 122.163 -4.163 RESID 38 (K): HA 4.470 4.470 4.086 0.384 RESID 38 (K): C 176.000 176.000 176.425 -0.425 RESID 38 (K): CA 56.100 56.100 56.947 -0.847 RESID 38 (K): CB 32.700 32.700 31.143 1.557 RESID 38 (K): H 8.050 8.050 8.752 -0.702 RESID 39 (E): N 118.100 118.100 115.804 2.296 RESID 39 (E): HA 4.560 4.560 4.844 -0.284 RESID 39 (E): C 175.600 175.600 175.761 -0.161 RESID 39 (E): CA 56.800 56.800 56.215 0.584 RESID 39 (E): CB 30.200 30.200 31.382 -1.182 RESID 39 (E): H 8.630 8.630 8.409 0.221 RESID 40 (T): N 108.100 108.100 112.633 -4.533 RESID 40 (T): HA 5.160 5.160 4.942 0.218 RESID 40 (T): C 173.400 173.400 172.105 1.295 RESID 40 (T): CA 59.300 59.300 60.181 -0.881 RESID 40 (T): CB 72.100 72.100 72.286 -0.186 RESID 40 (T): H 7.490 7.490 8.411 -0.921 RESID 41 (L): N 120.700 120.700 121.457 -0.757 RESID 41 (L): HA 5.040 5.040 4.597 0.443 RESID 41 (L): C 177.000 177.000 175.371 1.629 RESID 41 (L): CA 53.300 53.300 54.330 -1.030 RESID 41 (L): CB 45.300 45.300 46.408 -1.108 RESID 41 (L): H 8.660 8.660 8.413 0.247 RESID 42 (T): N 113.500 113.500 116.041 -2.541 RESID 42 (T): HA 5.000 5.000 4.892 0.108 RESID 42 (T): C 174.100 174.100 173.605 0.495 RESID 42 (T): CA 59.800 59.800 59.419 0.381 RESID 42 (T): CB 68.100 68.100 69.425 -1.325 RESID 42 (T): H 9.130 9.130 9.088 0.042 RESID 43 (P): HA 4.150 4.150 4.329 -0.179 RESID 43 (P): C 178.600 178.600 178.714 -0.114 RESID 43 (P): CA 66.200 66.200 65.701 0.499 RESID 43 (P): CB 31.700 31.700 31.635 0.065 RESID 44 (S): N 111.600 111.600 113.276 -1.676 RESID 44 (S): HA 4.170 4.170 4.236 -0.066 RESID 44 (S): C 176.200 176.200 176.064 0.136 RESID 44 (S): CA 61.500 61.500 61.993 -0.493 RESID 44 (S): CB 62.200 62.200 63.052 -0.852 RESID 44 (S): H 8.090 8.090 8.684 -0.594 RESID 45 (E): N 123.900 123.900 121.767 2.133 RESID 45 (E): HA 4.260 4.260 4.277 -0.017 RESID 45 (E): C 179.000 179.000 178.447 0.553 RESID 45 (E): CA 59.100 59.100 58.244 0.856 RESID 45 (E): CB 29.700 29.700 29.489 0.211 RESID 45 (E): H 7.700 7.700 7.643 0.057 RESID 46 (L): N 118.900 118.900 122.621 -3.721 RESID 46 (L): HA 4.080 4.080 3.970 0.110 RESID 46 (L): C 177.600 177.600 178.774 -1.174 RESID 46 (L): CA 57.300 57.300 58.532 -1.232 RESID 46 (L): CB 40.900 40.900 41.939 -1.039 RESID 46 (L): H 8.400 8.400 8.733 -0.333 RESID 47 (R): N 119.300 119.300 117.845 1.455 RESID 47 (R): HA 3.770 3.770 3.897 -0.127 RESID 47 (R): C 178.900 178.900 178.401 0.499 RESID 47 (R): CA 60.000 60.000 59.899 0.101 RESID 47 (R): CB 29.000 29.000 29.887 -0.887 RESID 47 (R): H 8.260 8.260 7.638 0.622 RESID 48 (D): N 122.300 122.300 120.045 2.255 RESID 48 (D): HA 4.430 4.430 4.481 -0.051 RESID 48 (D): C 176.700 176.700 178.646 -1.946 RESID 48 (D): CA 57.500 57.500 57.593 -0.093 RESID 48 (D): CB 39.400 39.400 41.052 -1.652 RESID 48 (D): H 8.160 8.160 7.924 0.236 RESID 49 (L): N 122.600 122.600 118.788 3.812 RESID 49 (L): HA 3.170 3.170 3.760 -0.590 RESID 49 (L): C 179.100 179.100 178.462 0.638 RESID 49 (L): CA 59.000 59.000 57.638 1.362 RESID 49 (L): CB 41.300 41.300 41.331 -0.031 RESID 49 (L): H 7.980 7.980 8.133 -0.153 RESID 50 (V): N 118.200 118.200 121.117 -2.917 RESID 50 (V): HA 3.550 3.550 3.638 -0.088 RESID 50 (V): C 178.800 178.800 178.249 0.551 RESID 50 (V): CA 66.400 66.400 67.145 -0.745 RESID 50 (V): CB 31.500 31.500 31.289 0.211 RESID 50 (V): H 8.390 8.390 7.859 0.531 RESID 51 (T): N 115.000 115.000 114.219 0.781 RESID 51 (T): HA 3.990 3.990 4.120 -0.130 RESID 51 (T): C 176.000 176.000 175.990 0.010 RESID 51 (T): CA 65.800 65.800 65.352 0.448 RESID 51 (T): CB 68.900 68.900 68.595 0.305 RESID 51 (T): H 8.480 8.480 8.252 0.228 RESID 52 (Q): N 116.400 116.400 117.335 -0.935 RESID 52 (Q): HA 4.250 4.250 4.483 -0.233 RESID 52 (Q): C 178.300 178.300 177.129 1.171 RESID 52 (Q): CA 57.800 57.800 56.647 1.153 RESID 52 (Q): CB 28.500 28.500 29.445 -0.945 RESID 52 (Q): H 8.180 8.180 7.715 0.465 RESID 53 (Q): N 112.100 112.100 116.070 -3.970 RESID 53 (Q): HA 4.850 4.850 4.528 0.322 RESID 53 (Q): C 176.900 176.900 176.536 0.364 RESID 53 (Q): CA 55.000 55.000 55.723 -0.723 RESID 53 (Q): CB 28.400 28.400 31.461 -3.061 RESID 53 (Q): H 8.490 8.490 7.843 0.647 RESID 54 (L): N 119.800 119.800 121.983 -2.183 RESID 54 (L): HA 5.250 5.250 4.874 0.376 RESID 54 (L): C 176.900 176.900 175.010 1.890 RESID 54 (L): CA 53.900 53.900 52.269 1.631 RESID 54 (L): CB 42.100 42.100 42.151 -0.051 RESID 54 (L): H 7.920 7.920 7.991 -0.071 RESID 55 (P): HA 4.470 4.470 4.256 0.214 RESID 55 (P): C 178.300 178.300 177.538 0.762 RESID 55 (P): CA 65.300 65.300 64.812 0.488 RESID 55 (P): CB 30.700 30.700 31.828 -1.128 RESID 56 (H): N 116.500 116.500 116.339 0.161 RESID 56 (H): HA 4.590 4.590 4.504 0.086 RESID 56 (H): C 176.300 176.300 176.436 -0.136 RESID 56 (H): CA 57.800 57.800 57.947 -0.147 RESID 56 (H): CB 28.300 28.300 29.265 -0.965 RESID 56 (H): H 9.770 9.770 8.255 1.515 RESID 57 (L): N 116.600 116.600 118.999 -2.399 RESID 57 (L): HA 4.330 4.330 4.267 0.063 RESID 57 (L): C 176.400 176.400 176.789 -0.389 RESID 57 (L): CA 55.400 55.400 55.877 -0.476 RESID 57 (L): CB 42.500 42.500 42.418 0.082 RESID 57 (L): H 7.830 7.830 8.044 -0.214 RESID 58 (M): N 118.000 118.000 118.748 -0.748 RESID 58 (M): HA 4.540 4.540 4.745 -0.205 RESID 58 (M): C 171.600 171.600 173.771 -2.171 RESID 58 (M): CA 53.500 53.500 53.222 0.278 RESID 58 (M): CB 32.700 32.700 33.840 -1.140 RESID 58 (M): H 7.970 7.970 7.439 0.531 RESID 59 (P): HA 4.450 4.450 4.613 -0.163 RESID 59 (P): C 177.400 177.400 176.285 1.115 RESID 59 (P): CA 63.100 63.100 62.067 1.033 RESID 59 (P): CB 31.900 31.900 32.900 -1.000 RESID 60 (S): N 114.900 114.900 115.918 -1.018 RESID 60 (S): HA 4.340 4.340 4.427 -0.087 RESID 60 (S): C 174.700 174.700 175.905 -1.205 RESID 60 (S): CA 59.100 59.100 58.524 0.576 RESID 60 (S): CB 63.200 63.200 64.427 -1.227 RESID 60 (S): H 8.360 8.360 8.495 -0.135 RESID 61 (N): N 120.800 120.800 117.309 3.491 RESID 61 (N): HA 4.810 4.810 4.413 0.397 RESID 61 (N): C 175.500 175.500 174.118 1.382 RESID 61 (N): CA 53.000 53.000 55.568 -2.567 RESID 61 (N): CB 37.900 37.900 37.794 0.106 RESID 61 (N): H 7.990 7.990 9.033 -1.043 RESID 62 (C): N 117.800 117.800 114.256 3.544 RESID 62 (C): HA 4.590 4.590 4.536 0.054 RESID 62 (C): C 175.300 175.300 175.772 -0.472 RESID 62 (C): CA 59.200 59.200 60.003 -0.803 RESID 62 (C): CB 27.400 27.400 29.582 -2.182 RESID 62 (C): H 8.260 8.260 7.222 1.038 RESID 63 (G): N 111.300 111.300 109.376 1.924 RESID 63 (G): C 175.600 175.600 176.244 -0.644 RESID 63 (G): CA 46.300 46.300 47.405 -1.105 RESID 63 (G): H 8.520 8.520 7.768 0.752 RESID 64 (L): N 122.400 122.400 119.417 2.983 RESID 64 (L): HA 4.050 4.050 4.246 -0.196 RESID 64 (L): C 177.900 177.900 178.172 -0.272 RESID 64 (L): CA 57.600 57.600 57.035 0.565 RESID 64 (L): CB 42.000 42.000 41.089 0.911 RESID 64 (L): H 7.910 7.910 7.916 -0.006 RESID 65 (E): N 117.900 117.900 117.336 0.564 RESID 65 (E): HA 3.910 3.910 4.014 -0.104 RESID 65 (E): C 179.100 179.100 177.391 1.709 RESID 65 (E): CA 60.000 60.000 58.043 1.957 RESID 65 (E): CB 28.400 28.400 28.885 -0.485 RESID 65 (E): H 8.660 8.660 8.602 0.058 RESID 66 (E): N 120.000 120.000 119.890 0.110 RESID 66 (E): HA 4.120 4.120 4.091 0.029 RESID 66 (E): C 178.200 178.200 178.325 -0.125 RESID 66 (E): CA 59.100 59.100 58.942 0.158 RESID 66 (E): CB 29.100 29.100 29.181 -0.081 RESID 66 (E): H 8.220 8.220 7.746 0.474 RESID 67 (K): N 119.300 119.300 119.010 0.290 RESID 67 (K): HA 4.140 4.140 4.087 0.053 RESID 67 (K): C 179.400 179.400 178.983 0.417 RESID 67 (K): CA 58.900 58.900 58.577 0.324 RESID 67 (K): CB 32.100 32.100 31.737 0.363 RESID 67 (K): H 7.780 7.780 7.538 0.242 RESID 68 (I): N 118.400 118.400 118.732 -0.332 RESID 68 (I): HA 3.720 3.720 3.755 -0.035 RESID 68 (I): C 177.800 177.800 177.601 0.199 RESID 68 (I): CA 64.500 64.500 64.434 0.066 RESID 68 (I): CB 37.300 37.300 37.675 -0.375 RESID 68 (I): H 8.230 8.230 7.265 0.965 RESID 69 (A): N 122.900 122.900 120.724 2.176 RESID 69 (A): HA 4.220 4.220 4.103 0.117 RESID 69 (A): C 179.600 179.600 178.717 0.883 RESID 69 (A): CA 54.400 54.400 54.514 -0.114 RESID 69 (A): CB 17.900 17.900 18.333 -0.433 RESID 69 (A): H 8.070 8.070 7.867 0.203 RESID 70 (N): N 115.400 115.400 115.989 -0.589 RESID 70 (N): HA 4.870 4.870 4.682 0.188 RESID 70 (N): C 176.500 176.500 177.333 -0.833 RESID 70 (N): CA 54.300 54.300 54.856 -0.556 RESID 70 (N): CB 38.700 38.700 39.584 -0.884 RESID 70 (N): H 7.880 7.880 7.907 -0.027 RESID 71 (L): N 120.600 120.600 117.822 2.778 RESID 71 (L): HA 4.330 4.330 4.152 0.178 RESID 71 (L): C 178.300 178.300 177.763 0.537 RESID 71 (L): CA 56.300 56.300 55.278 1.022 RESID 71 (L): CB 42.300 42.300 41.349 0.951 RESID 71 (L): H 7.820 7.820 7.481 0.339 RESID 72 (G): N 106.800 106.800 108.431 -1.631 RESID 72 (G): C 174.400 174.400 173.862 0.538 RESID 72 (G): CA 45.700 45.700 44.876 0.824 RESID 72 (G): H 8.240 8.240 7.983 0.257 RESID 73 (S): N 115.600 115.600 116.930 -1.330 RESID 73 (S): HA 4.570 4.570 4.780 -0.210 RESID 73 (S): C 175.000 175.000 174.164 0.836 RESID 73 (S): CA 58.900 58.900 57.574 1.326 RESID 73 (S): CB 63.600 63.600 64.240 -0.640 RESID 73 (S): H 8.220 8.220 8.272 -0.052 RESID 74 (C): N 119.300 119.300 122.862 -3.562 RESID 74 (C): HA 4.650 4.650 4.721 -0.071 RESID 74 (C): C 174.500 174.500 174.150 0.350 RESID 74 (C): CA 58.700 58.700 57.191 1.509 RESID 74 (C): CB 27.700 27.700 29.564 -1.864 RESID 74 (C): H 8.260 8.260 8.452 -0.192 RESID 75 (N): N 120.000 120.000 119.757 0.243 RESID 75 (N): HA 4.840 4.840 4.736 0.104 RESID 75 (N): C 174.700 174.700 176.361 -1.661 RESID 75 (N): CA 53.800 53.800 52.481 1.319 RESID 75 (N): CB 38.900 38.900 39.850 -0.950 RESID 75 (N): H 8.430 8.430 8.660 -0.230 RESID 76 (D): N 119.200 119.200 119.403 -0.203 RESID 76 (D): HA 4.670 4.670 4.413 0.257 RESID 76 (D): C 175.500 175.500 177.220 -1.720 RESID 76 (D): CA 54.400 54.400 56.595 -2.195 RESID 76 (D): CB 40.600 40.600 40.964 -0.364 RESID 76 (D): H 8.300 8.300 8.818 -0.518 RESID 77 (S): N 112.800 112.800 113.342 -0.542 RESID 77 (S): HA 4.260 4.260 4.375 -0.115 RESID 77 (S): C 173.300 173.300 174.046 -0.746 RESID 77 (S): CA 59.000 59.000 58.997 0.003 RESID 77 (S): CB 63.100 63.100 62.697 0.403 RESID 77 (S): H 8.220 8.220 8.201 0.019 RESID 78 (K): N 120.600 120.600 115.818 4.782 RESID 78 (K): HA 4.560 4.560 3.961 0.599 RESID 78 (K): C 175.300 175.300 176.481 -1.181 RESID 78 (K): CA 55.600 55.600 57.511 -1.911 RESID 78 (K): CB 33.300 33.300 31.544 1.756 RESID 78 (K): H 7.930 7.930 7.719 0.211 RESID 79 (L): N 123.700 123.700 121.282 2.418 RESID 79 (L): HA 4.780 4.780 4.322 0.458 RESID 79 (L): C 176.100 176.100 177.258 -1.158 RESID 79 (L): CA 54.200 54.200 55.765 -1.565 RESID 79 (L): CB 42.000 42.000 42.657 -0.657 RESID 79 (L): H 9.020 9.020 8.357 0.663 RESID 80 (E): N 121.200 121.200 117.515 3.685 RESID 80 (E): HA 4.900 4.900 4.923 -0.023 RESID 80 (E): C 177.100 177.100 176.970 0.130 RESID 80 (E): CA 55.200 55.200 54.495 0.705 RESID 80 (E): CB 31.600 31.600 32.959 -1.359 RESID 80 (E): H 8.630 8.630 7.851 0.779 RESID 81 (F): N 123.500 123.500 123.028 0.472 RESID 81 (F): HA 3.530 3.530 3.471 0.059 RESID 81 (F): C 177.000 177.000 176.621 0.379 RESID 81 (F): CA 62.300 62.300 62.596 -0.296 RESID 81 (F): CB 38.500 38.500 39.350 -0.850 RESID 81 (F): H 9.360 9.360 8.431 0.929 RESID 82 (R): N 116.500 116.500 118.664 -2.164 RESID 82 (R): HA 4.040 4.040 4.084 -0.044 RESID 82 (R): C 178.000 178.000 178.180 -0.180 RESID 82 (R): CA 59.200 59.200 58.841 0.359 RESID 82 (R): CB 29.200 29.200 29.451 -0.251 RESID 82 (R): H 8.940 8.940 8.837 0.103 RESID 83 (S): N 115.700 115.700 115.232 0.468 RESID 83 (S): HA 4.510 4.510 4.320 0.190 RESID 83 (S): C 175.800 175.800 176.678 -0.878 RESID 83 (S): CA 61.700 61.700 61.185 0.515 RESID 83 (S): CB 62.700 62.700 62.855 -0.155 RESID 83 (S): H 7.610 7.610 7.778 -0.168 RESID 84 (F): N 122.200 122.200 123.802 -1.602 RESID 84 (F): HA 4.220 4.220 4.218 0.002 RESID 84 (F): C 175.000 175.000 176.299 -1.299 RESID 84 (F): CA 60.000 60.000 61.258 -1.258 RESID 84 (F): CB 39.200 39.200 39.275 -0.075 RESID 84 (F): H 7.490 7.490 7.600 -0.110 RESID 85 (W): N 120.700 120.700 120.148 0.552 RESID 85 (W): HA 3.760 3.760 4.096 -0.336 RESID 85 (W): CA 59.800 59.800 60.639 -0.839 RESID 85 (W): CB 29.200 29.200 29.499 -0.299 RESID 85 (W): H 8.770 8.770 7.906 0.864 RESID 86 (E): N 119.100 119.100 117.554 1.546 RESID 86 (E): HA 4.080 4.080 3.917 0.163 RESID 86 (E): C 179.100 179.100 178.922 0.178 RESID 86 (E): CA 59.300 59.300 59.417 -0.117 RESID 86 (E): CB 29.500 29.500 28.999 0.501 RESID 86 (E): H 8.150 8.150 8.041 0.109 RESID 87 (L): N 120.800 120.800 120.098 0.702 RESID 87 (L): HA 4.050 4.050 4.030 0.020 RESID 87 (L): C 178.900 178.900 178.336 0.564 RESID 87 (L): CA 57.900 57.900 56.956 0.944 RESID 87 (L): CB 41.300 41.300 41.991 -0.691 RESID 87 (L): H 7.600 7.600 7.377 0.223 RESID 88 (I): N 115.200 115.200 119.466 -4.266 RESID 88 (I): HA 3.580 3.580 3.316 0.264 RESID 88 (I): C 177.300 177.300 177.460 -0.160 RESID 88 (I): CA 63.000 63.000 65.070 -2.070 RESID 88 (I): CB 35.600 35.600 36.718 -1.118 RESID 88 (I): H 7.960 7.960 7.456 0.504 RESID 89 (G): N 108.100 108.100 108.103 -0.003 RESID 89 (G): C 175.700 175.700 175.151 0.549 RESID 89 (G): CA 45.400 45.400 47.139 -1.739 RESID 89 (G): H 7.620 7.620 7.676 -0.056 RESID 90 (E): N 120.000 120.000 120.888 -0.888 RESID 90 (E): HA 3.960 3.960 4.077 -0.117 RESID 90 (E): C 179.100 179.100 178.890 0.210 RESID 90 (E): CA 58.200 58.200 58.083 0.117 RESID 90 (E): CB 28.800 28.800 29.420 -0.620 RESID 90 (E): H 7.410 7.410 7.412 -0.002 RESID 91 (A): N 122.400 122.400 123.066 -0.666 RESID 91 (A): HA 4.020 4.020 3.893 0.127 RESID 91 (A): C 178.700 178.700 178.809 -0.109 RESID 91 (A): CA 54.000 54.000 54.946 -0.946 RESID 91 (A): CB 18.000 18.000 18.270 -0.270 RESID 91 (A): H 7.610 7.610 7.616 -0.006 RESID 92 (A): N 118.000 118.000 117.828 0.172 RESID 92 (A): HA 3.670 3.670 4.324 -0.654 RESID 92 (A): C 177.900 177.900 178.434 -0.534 RESID 92 (A): CA 53.900 53.900 53.722 0.178 RESID 92 (A): CB 17.900 17.900 18.293 -0.393 RESID 92 (A): H 7.740 7.740 8.292 -0.552 RESID 93 (K): N 114.600 114.600 116.017 -1.417 RESID 93 (K): HA 3.770 3.770 4.291 -0.521 RESID 93 (K): C 177.000 177.000 177.672 -0.672 RESID 93 (K): CA 57.500 57.500 58.179 -0.679 RESID 93 (K): CB 31.800 31.800 32.766 -0.966 RESID 93 (K): H 7.200 7.200 7.518 -0.318 RESID 94 (S): N 113.000 113.000 113.676 -0.676 RESID 94 (S): HA 4.450 4.450 4.452 -0.002 RESID 94 (S): C 174.500 174.500 174.589 -0.089 RESID 94 (S): CA 58.800 58.800 59.133 -0.333 RESID 94 (S): CB 63.900 63.900 64.917 -1.017 RESID 94 (S): H 7.530 7.530 7.821 -0.291 RESID 95 (V): N 122.100 122.100 119.973 2.127 RESID 95 (V): HA 3.940 3.940 4.264 -0.324 RESID 95 (V): C 175.400 175.400 173.342 2.058 RESID 95 (V): CA 63.200 63.200 61.592 1.608 RESID 95 (V): CB 31.500 31.500 33.390 -1.890 RESID 95 (V): H 7.440 7.440 7.605 -0.165 RESID 96 (K): N 126.300 126.300 125.994 0.306 RESID 96 (K): HA 4.400 4.400 4.527 -0.127 RESID 96 (K): C 176.000 176.000 175.564 0.436 RESID 96 (K): CA 55.500 55.500 55.009 0.491 RESID 96 (K): CB 32.500 32.500 34.473 -1.973 RESID 96 (K): H 8.470 8.470 8.337 0.133 RESID 97 (L): N 123.400 123.400 123.731 -0.331 RESID 97 (L): HA 4.410 4.410 4.287 0.123 RESID 97 (L): C 176.700 176.700 177.712 -1.012 RESID 97 (L): CA 54.400 54.400 55.949 -1.549 RESID 97 (L): CB 42.300 42.300 42.128 0.172 RESID 97 (L): H 8.140 8.140 8.351 -0.211 RESID 98 (E): N 121.400 121.400 121.593 -0.193 RESID 98 (E): HA 4.340 4.340 4.057 0.283 RESID 98 (E): C 175.900 175.900 176.350 -0.450 RESID 98 (E): CA 56.200 56.200 57.394 -1.194 RESID 98 (E): CB 30.100 30.100 29.943 0.157 RESID 98 (E): H 8.320 8.320 8.552 -0.232 RESID 99 (R): N 122.800 122.800 120.854 1.946 RESID 99 (R): HA 4.810 4.810 4.346 0.464 RESID 99 (R): C 173.900 173.900 174.640 -0.740 RESID 99 (R): CA 53.600 53.600 55.049 -1.449 RESID 99 (R): CB 29.900 29.900 29.549 0.351 RESID 99 (R): H 8.280 8.280 7.798 0.482 RESID 100 (P): HA 4.520 4.520 4.430 0.090 RESID 100 (P): C 176.700 176.700 175.807 0.893 RESID 100 (P): CA 62.800 62.800 62.989 -0.189 RESID 100 (P): CB 31.700 31.700 32.300 -0.600 RESID 101 (V): N 120.500 120.500 119.248 1.252 RESID 101 (V): HA 4.130 4.130 4.395 -0.265 RESID 101 (V): C 176.000 176.000 176.320 -0.320 RESID 101 (V): CA 62.100 62.100 61.812 0.288 RESID 101 (V): CB 32.200 32.200 34.306 -2.106 RESID 101 (V): H 8.230 8.230 8.192 0.038 RESID 102 (R): N 124.600 124.600 124.877 -0.277 RESID 102 (R): HA 4.420 4.420 4.588 -0.168 RESID 102 (R): C 176.400 176.400 176.354 0.046 RESID 102 (R): CA 55.900 55.900 57.450 -1.550 RESID 102 (R): CB 30.700 30.700 30.566 0.135 RESID 102 (R): H 8.390 8.390 9.061 -0.671 RESID 103 (G): N 110.400 110.400 106.859 3.541 RESID 103 (G): C 172.900 172.900 173.048 -0.148 RESID 103 (G): CA 45.000 45.000 44.638 0.362 RESID 103 (G): H 8.400 8.400 7.864 0.536 N HA C CA CB H RESID 6 (S): 0.240 -0.146 -0.388 -0.004 -1.051 -0.228 RESID 7 (A): -3.012 0.028 -0.568 0.712 1.606 -0.290 RESID 8 (N): -3.367 0.381 -1.755 -3.283 -0.038 0.115 RESID 9 (A): 2.917 0.247 -1.468 -1.947 0.460 -0.452 RESID 10 (E): 3.685 0.105 -0.890 -0.752 0.108 0.493 RESID 11 (D): 2.358 -0.123 0.730 0.402 -2.380 0.404 RESID 12 (A): 1.718 0.004 0.372 -0.513 0.142 -0.150 RESID 13 (Q): -3.104 0.176 -1.019 -2.054 -0.362 -0.678 RESID 14 (E): 6.992 0.133 1.170 0.024 -0.193 0.396 RESID 15 (F): 1.446 -0.067 0.373 -1.324 -0.749 0.755 RESID 16 (S): 2.422 0.350 -0.829 -0.678 0.562 0.809 RESID 17 (D): -2.071 0.120 1.656 0.103 -1.061 0.214 RESID 18 (V): 2.268 -0.236 0.113 1.464 -0.453 0.263 RESID 19 (E): 1.015 -0.332 -0.105 0.534 -1.046 0.370 RESID 20 (R): -0.004 0.206 0.254 0.326 0.336 0.234 RESID 21 (A): 1.186 0.222 -0.017 0.503 -0.314 0.496 RESID 22 (I): -0.286 0.026 -0.685 0.391 -0.334 0.467 RESID 23 (E): 0.641 -0.010 -1.010 0.448 0.138 0.528 RESID 24 (T): 0.660 -0.096 0.021 0.337 -0.689 0.585 RESID 25 (L): 4.087 -0.192 -0.187 1.447 -0.098 0.506 RESID 26 (I): -1.698 0.114 -1.200 0.505 0.604 0.245 RESID 27 (K): 0.699 -0.076 0.936 1.019 0.430 0.405 RESID 28 (N): 1.592 -0.084 -0.558 2.010 2.135 0.300 RESID 29 (F): -2.214 0.234 -1.118 0.115 -0.286 0.257 RESID 30 (H): -1.863 0.210 0.608 -0.763 -0.032 0.491 RESID 31 (Q): 2.953 0.021 -0.835 -0.579 -0.746 0.064 RESID 32 (Y): -0.915 -0.250 -1.764 1.393 -1.816 -0.641 RESID 33 (S): -4.644 0.238 0.474 -2.297 1.581 -0.552 RESID 34 (V): 7.526 -0.049 1.363 0.239 0.216 0.325 RESID 35 (E): 1.484 -0.078 -0.331 0.068 -0.676 -0.115 RESID 36 (G): 1.618 ----- 0.765 0.295 ----- 0.223 RESID 37 (G): 1.106 ----- 0.484 1.302 ----- 0.758 RESID 38 (K): -4.163 0.384 -0.425 -0.847 1.557 -0.702 RESID 39 (E): 2.296 -0.284 -0.161 0.584 -1.182 0.221 RESID 40 (T): -4.533 0.218 1.295 -0.881 -0.186 -0.921 RESID 41 (L): -0.757 0.443 1.629 -1.030 -1.108 0.247 RESID 42 (T): -2.541 0.108 0.495 0.381 -1.325 0.042 RESID 43 (P): ----- -0.179 -0.114 0.499 0.065 ----- RESID 44 (S): -1.676 -0.066 0.136 -0.493 -0.852 -0.594 RESID 45 (E): 2.133 -0.017 0.553 0.856 0.211 0.057 RESID 46 (L): -3.721 0.110 -1.174 -1.232 -1.039 -0.333 RESID 47 (R): 1.455 -0.127 0.499 0.101 -0.887 0.622 RESID 48 (D): 2.255 -0.051 -1.946 -0.093 -1.652 0.236 RESID 49 (L): 3.812 -0.590 0.638 1.362 -0.031 -0.153 RESID 50 (V): -2.917 -0.088 0.551 -0.745 0.211 0.531 RESID 51 (T): 0.781 -0.130 0.010 0.448 0.305 0.228 RESID 52 (Q): -0.935 -0.233 1.171 1.153 -0.945 0.465 RESID 53 (Q): -3.970 0.322 0.364 -0.723 -3.061 0.647 RESID 54 (L): -2.183 0.376 1.890 1.631 -0.051 -0.071 RESID 55 (P): ----- 0.214 0.762 0.488 -1.128 ----- RESID 56 (H): 0.161 0.086 -0.136 -0.147 -0.965 1.515 RESID 57 (L): -2.399 0.063 -0.389 -0.476 0.082 -0.214 RESID 58 (M): -0.748 -0.205 -2.171 0.278 -1.140 0.531 RESID 59 (P): ----- -0.163 1.115 1.033 -1.000 ----- RESID 60 (S): -1.018 -0.087 -1.205 0.576 -1.227 -0.135 RESID 61 (N): 3.491 0.397 1.382 -2.567 0.106 -1.043 RESID 62 (C): 3.544 0.054 -0.472 -0.803 -2.182 1.038 RESID 63 (G): 1.924 ----- -0.644 -1.105 ----- 0.752 RESID 64 (L): 2.983 -0.196 -0.272 0.565 0.911 -0.006 RESID 65 (E): 0.564 -0.104 1.709 1.957 -0.485 0.058 RESID 66 (E): 0.110 0.029 -0.125 0.158 -0.081 0.474 RESID 67 (K): 0.290 0.053 0.417 0.324 0.363 0.242 RESID 68 (I): -0.332 -0.035 0.199 0.066 -0.375 0.965 RESID 69 (A): 2.176 0.117 0.883 -0.114 -0.433 0.203 RESID 70 (N): -0.589 0.188 -0.833 -0.556 -0.884 -0.027 RESID 71 (L): 2.778 0.178 0.537 1.022 0.951 0.339 RESID 72 (G): -1.631 ----- 0.538 0.824 ----- 0.257 RESID 73 (S): -1.330 -0.210 0.836 1.326 -0.640 -0.052 RESID 74 (C): -3.562 -0.071 0.350 1.509 -1.864 -0.192 RESID 75 (N): 0.243 0.104 -1.661 1.319 -0.950 -0.230 RESID 76 (D): -0.203 0.257 -1.720 -2.195 -0.364 -0.518 RESID 77 (S): -0.542 -0.115 -0.746 0.003 0.403 0.019 RESID 78 (K): 4.782 0.599 -1.181 -1.911 1.756 0.211 RESID 79 (L): 2.418 0.458 -1.158 -1.565 -0.657 0.663 RESID 80 (E): 3.685 -0.023 0.130 0.705 -1.359 0.779 RESID 81 (F): 0.472 0.059 0.379 -0.296 -0.850 0.929 RESID 82 (R): -2.164 -0.044 -0.180 0.359 -0.251 0.103 RESID 83 (S): 0.468 0.190 -0.878 0.515 -0.155 -0.168 RESID 84 (F): -1.602 0.002 -1.299 -1.258 -0.075 -0.110 RESID 85 (W): 0.552 -0.336 ----- -0.839 -0.299 0.864 RESID 86 (E): 1.546 0.163 0.178 -0.117 0.501 0.109 RESID 87 (L): 0.702 0.020 0.564 0.944 -0.691 0.223 RESID 88 (I): -4.266 0.264 -0.160 -2.070 -1.118 0.504 RESID 89 (G): -0.003 ----- 0.549 -1.739 ----- -0.056 RESID 90 (E): -0.888 -0.117 0.210 0.117 -0.620 -0.002 RESID 91 (A): -0.666 0.127 -0.109 -0.946 -0.270 -0.006 RESID 92 (A): 0.172 -0.654 -0.534 0.178 -0.393 -0.552 RESID 93 (K): -1.417 -0.521 -0.672 -0.679 -0.966 -0.318 RESID 94 (S): -0.676 -0.002 -0.089 -0.333 -1.017 -0.291 RESID 95 (V): 2.127 -0.324 2.058 1.608 -1.890 -0.165 RESID 96 (K): 0.306 -0.127 0.436 0.491 -1.973 0.133 RESID 97 (L): -0.331 0.123 -1.012 -1.549 0.172 -0.211 RESID 98 (E): -0.193 0.283 -0.450 -1.194 0.157 -0.232 RESID 99 (R): 1.946 0.464 -0.740 -1.449 0.351 0.482 RESID 100 (P): ----- 0.090 0.893 -0.189 -0.600 ----- RESID 101 (V): 1.252 -0.265 -0.320 0.288 -2.106 0.038 RESID 102 (R): -0.277 -0.168 0.046 -1.550 0.135 -0.671 RESID 103 (G): 3.541 ----- -0.148 0.362 ----- 0.536 DATA CS_STAT_INFO N RMS: 2.412 ppm Count: 95 Average Difference: -0.303 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 95 Average Difference: 0.006 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 98 Average Difference: 0.069 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 99 Average Difference: 0.082 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 0.995 ppm Count: 93 Average Difference: 0.411 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 95 Average Difference: -0.145 +/- 0.456 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 126.056 -1.956 RESID 5 (R): HA 4.050 4.050 4.697 -0.647 RESID 5 (R): C 173.800 173.800 174.882 -1.082 RESID 5 (R): CA 56.000 56.000 55.591 0.409 RESID 5 (R): CB 30.700 30.700 32.694 -1.994 RESID 5 (R): H 8.570 8.570 8.783 -0.213 RESID 6 (S): N 117.500 117.500 116.168 1.332 RESID 6 (S): HA 4.510 4.510 4.834 -0.324 RESID 6 (S): C 174.100 174.100 172.909 1.191 RESID 6 (S): CA 58.000 58.000 57.858 0.142 RESID 6 (S): CB 63.700 63.700 64.739 -1.039 RESID 6 (S): H 8.370 8.370 8.470 -0.100 RESID 7 (A): N 125.900 125.900 124.888 1.012 RESID 7 (A): HA 4.400 4.400 4.608 -0.208 RESID 7 (A): C 177.200 177.200 175.874 1.326 RESID 7 (A): CA 52.600 52.600 51.927 0.673 RESID 7 (A): CB 19.000 19.000 20.314 -1.314 RESID 7 (A): H 8.410 8.410 8.416 -0.006 RESID 8 (N): N 117.400 117.400 120.231 -2.831 RESID 8 (N): HA 4.770 4.770 4.704 0.066 RESID 8 (N): C 174.900 174.900 174.414 0.486 RESID 8 (N): CA 52.900 52.900 53.754 -0.854 RESID 8 (N): CB 38.800 38.800 40.622 -1.822 RESID 8 (N): H 8.360 8.360 8.410 -0.050 RESID 9 (A): N 124.400 124.400 124.177 0.223 RESID 9 (A): HA 4.350 4.350 4.071 0.279 RESID 9 (A): C 177.800 177.800 177.145 0.655 RESID 9 (A): CA 52.700 52.700 53.276 -0.576 RESID 9 (A): CB 18.900 18.900 18.272 0.628 RESID 9 (A): H 8.270 8.270 8.816 -0.546 RESID 10 (E): N 119.300 119.300 117.185 2.115 RESID 10 (E): HA 4.310 4.310 4.155 0.155 RESID 10 (E): C 176.400 176.400 176.456 -0.056 RESID 10 (E): CA 56.900 56.900 58.226 -1.326 RESID 10 (E): CB 29.600 29.600 29.489 0.111 RESID 10 (E): H 8.470 8.470 8.568 -0.098 RESID 11 (D): N 120.600 120.600 118.568 2.032 RESID 11 (D): HA 4.610 4.610 4.637 -0.027 RESID 11 (D): C 176.100 176.100 176.010 0.090 RESID 11 (D): CA 54.300 54.300 54.558 -0.258 RESID 11 (D): CB 40.800 40.800 41.220 -0.420 RESID 11 (D): H 8.200 8.200 8.058 0.142 RESID 12 (A): N 123.800 123.800 122.794 1.006 RESID 12 (A): HA 4.090 4.090 4.248 -0.158 RESID 12 (A): C 177.800 177.800 176.333 1.467 RESID 12 (A): CA 52.500 52.500 53.172 -0.673 RESID 12 (A): CB 18.800 18.800 17.248 1.552 RESID 12 (A): H 8.070 8.070 8.524 -0.454 RESID 13 (Q): N 118.500 118.500 115.225 3.275 RESID 13 (Q): HA 4.270 4.270 4.490 -0.220 RESID 13 (Q): C 175.700 175.700 176.008 -0.308 RESID 13 (Q): CA 55.900 55.900 56.137 -0.237 RESID 13 (Q): CB 29.100 29.100 30.678 -1.578 RESID 13 (Q): H 8.230 8.230 8.712 -0.482 RESID 14 (E): N 120.600 120.600 118.424 2.176 RESID 14 (E): HA 4.300 4.300 4.062 0.238 RESID 14 (E): C 175.800 175.800 175.276 0.524 RESID 14 (E): CA 55.800 55.800 57.304 -1.504 RESID 14 (E): CB 29.900 29.900 29.611 0.289 RESID 14 (E): H 8.100 8.100 8.814 -0.714 RESID 15 (F): N 121.100 121.100 116.320 4.780 RESID 15 (F): HA 4.880 4.880 4.791 0.089 RESID 15 (F): C 176.900 176.900 175.721 1.179 RESID 15 (F): CA 55.300 55.300 55.814 -0.514 RESID 15 (F): CB 39.300 39.300 42.742 -3.442 RESID 15 (F): H 8.030 8.030 7.249 0.781 RESID 16 (S): N 119.400 119.400 117.405 1.995 RESID 16 (S): HA 4.850 4.850 4.337 0.513 RESID 16 (S): C 174.800 174.800 175.648 -0.848 RESID 16 (S): CA 57.000 57.000 58.577 -1.577 RESID 16 (S): CB 65.600 65.600 64.561 1.039 RESID 16 (S): H 9.530 9.530 8.933 0.597 RESID 17 (D): N 121.300 121.300 121.680 -0.380 RESID 17 (D): HA 4.550 4.550 4.433 0.117 RESID 17 (D): C 179.700 179.700 178.271 1.429 RESID 17 (D): CA 58.000 58.000 57.788 0.212 RESID 17 (D): CB 39.500 39.500 40.566 -1.067 RESID 17 (D): H 9.270 9.270 8.912 0.358 RESID 18 (V): N 120.600 120.600 119.947 0.653 RESID 18 (V): HA 3.680 3.680 3.903 -0.223 RESID 18 (V): C 176.900 176.900 176.813 0.087 RESID 18 (V): CA 66.500 66.500 64.906 1.594 RESID 18 (V): CB 31.900 31.900 32.093 -0.193 RESID 18 (V): H 8.230 8.230 7.546 0.684 RESID 19 (E): N 121.000 121.000 120.351 0.649 RESID 19 (E): HA 3.740 3.740 4.020 -0.280 RESID 19 (E): C 178.600 178.600 178.976 -0.376 RESID 19 (E): CA 60.000 60.000 59.774 0.226 RESID 19 (E): CB 28.700 28.700 29.815 -1.115 RESID 19 (E): H 8.180 8.180 8.076 0.104 RESID 20 (R): N 118.100 118.100 117.292 0.808 RESID 20 (R): HA 4.300 4.300 4.412 -0.112 RESID 20 (R): C 178.700 178.700 177.917 0.783 RESID 20 (R): CA 59.100 59.100 58.267 0.833 RESID 20 (R): CB 29.700 29.700 29.787 -0.087 RESID 20 (R): H 8.920 8.920 8.641 0.279 RESID 21 (A): N 123.800 123.800 123.295 0.505 RESID 21 (A): HA 4.420 4.420 4.250 0.170 RESID 21 (A): C 179.300 179.300 179.361 -0.061 RESID 21 (A): CA 55.200 55.200 54.718 0.482 RESID 21 (A): CB 17.900 17.900 18.395 -0.495 RESID 21 (A): H 8.060 8.060 7.565 0.495 RESID 22 (I): N 118.200 118.200 118.659 -0.459 RESID 22 (I): HA 3.720 3.720 3.669 0.051 RESID 22 (I): C 177.500 177.500 177.910 -0.410 RESID 22 (I): CA 66.000 66.000 65.932 0.068 RESID 22 (I): CB 37.400 37.400 37.727 -0.327 RESID 22 (I): H 8.010 8.010 8.146 -0.136 RESID 23 (E): N 120.100 120.100 118.636 1.464 RESID 23 (E): HA 3.960 3.960 3.932 0.028 RESID 23 (E): C 178.000 178.000 178.915 -0.915 RESID 23 (E): CA 60.300 60.300 59.886 0.414 RESID 23 (E): CB 29.500 29.500 29.248 0.252 RESID 23 (E): H 8.450 8.450 7.933 0.517 RESID 24 (T): N 117.300 117.300 115.171 2.129 RESID 24 (T): HA 4.010 4.010 4.265 -0.255 RESID 24 (T): C 177.000 177.000 176.329 0.671 RESID 24 (T): CA 67.100 67.100 66.659 0.441 RESID 24 (T): CB 68.200 68.200 69.027 -0.827 RESID 24 (T): H 8.720 8.720 7.300 1.420 RESID 25 (L): N 123.400 123.400 121.683 1.717 RESID 25 (L): HA 4.280 4.280 4.547 -0.267 RESID 25 (L): C 178.200 178.200 178.387 -0.187 RESID 25 (L): CA 59.300 59.300 57.936 1.364 RESID 25 (L): CB 41.700 41.700 41.795 -0.095 RESID 25 (L): H 8.150 8.150 8.076 0.074 RESID 26 (I): N 119.500 119.500 119.791 -0.291 RESID 26 (I): HA 4.000 4.000 3.609 0.391 RESID 26 (I): C 177.900 177.900 177.851 0.049 RESID 26 (I): CA 64.100 64.100 64.827 -0.727 RESID 26 (I): CB 37.300 37.300 37.669 -0.369 RESID 26 (I): H 8.510 8.510 8.373 0.137 RESID 27 (K): N 120.500 120.500 119.319 1.181 RESID 27 (K): HA 4.150 4.150 4.061 0.089 RESID 27 (K): C 179.600 179.600 178.798 0.802 RESID 27 (K): CA 60.100 60.100 59.435 0.664 RESID 27 (K): CB 32.000 32.000 31.733 0.267 RESID 27 (K): H 9.000 9.000 7.742 1.258 RESID 28 (N): N 117.300 117.300 116.668 0.632 RESID 28 (N): HA 4.560 4.560 4.649 -0.089 RESID 28 (N): C 176.000 176.000 177.455 -1.455 RESID 28 (N): CA 57.700 57.700 56.028 1.672 RESID 28 (N): CB 40.300 40.300 38.630 1.671 RESID 28 (N): H 7.990 7.990 7.780 0.210 RESID 29 (F): N 119.100 119.100 121.527 -2.427 RESID 29 (F): HA 3.910 3.910 3.714 0.196 RESID 29 (F): C 176.200 176.200 177.565 -1.365 RESID 29 (F): CA 61.200 61.200 61.576 -0.376 RESID 29 (F): CB 38.600 38.600 38.957 -0.357 RESID 29 (F): H 7.990 7.990 8.245 -0.255 RESID 30 (H): N 114.700 114.700 116.085 -1.385 RESID 30 (H): HA 4.320 4.320 4.666 -0.346 RESID 30 (H): C 177.400 177.400 176.457 0.943 RESID 30 (H): CA 58.500 58.500 58.543 -0.043 RESID 30 (H): CB 29.600 29.600 29.214 0.386 RESID 30 (H): H 8.180 8.180 7.597 0.583 RESID 31 (Q): N 118.500 118.500 116.554 1.946 RESID 31 (Q): HA 4.080 4.080 4.168 -0.088 RESID 31 (Q): C 176.600 176.600 176.513 0.087 RESID 31 (Q): CA 57.800 57.800 57.487 0.312 RESID 31 (Q): CB 28.400 28.400 29.251 -0.851 RESID 31 (Q): H 8.280 8.280 7.845 0.435 RESID 32 (Y): N 115.700 115.700 117.194 -1.494 RESID 32 (Y): HA 4.210 4.210 4.534 -0.324 RESID 32 (Y): C 174.800 174.800 176.793 -1.993 RESID 32 (Y): CA 59.700 59.700 58.529 1.171 RESID 32 (Y): CB 38.700 38.700 40.715 -2.015 RESID 32 (Y): H 7.410 7.410 7.656 -0.246 RESID 33 (S): N 114.000 114.000 118.500 -4.500 RESID 33 (S): HA 4.530 4.530 4.247 0.283 RESID 33 (S): C 175.000 175.000 174.615 0.385 RESID 33 (S): CA 57.200 57.200 59.291 -2.091 RESID 33 (S): CB 63.200 63.200 61.044 2.156 RESID 33 (S): H 7.260 7.260 8.408 -1.148 RESID 34 (V): N 126.600 126.600 122.740 3.860 RESID 34 (V): HA 4.010 4.010 3.732 0.278 RESID 34 (V): C 177.800 177.800 177.336 0.464 RESID 34 (V): CA 64.400 64.400 65.193 -0.793 RESID 34 (V): CB 32.100 32.100 31.646 0.454 RESID 34 (V): H 8.490 8.490 7.558 0.932 RESID 35 (E): N 122.100 122.100 121.315 0.785 RESID 35 (E): HA 4.250 4.250 4.140 0.110 RESID 35 (E): C 177.800 177.800 177.964 -0.164 RESID 35 (E): CA 57.500 57.500 58.224 -0.724 RESID 35 (E): CB 29.800 29.800 29.174 0.626 RESID 35 (E): H 8.980 8.980 8.628 0.352 RESID 36 (G): N 108.500 108.500 105.491 3.009 RESID 36 (G): C 175.000 175.000 174.714 0.286 RESID 36 (G): CA 45.300 45.300 44.495 0.805 RESID 36 (G): H 8.490 8.490 7.859 0.631 RESID 37 (G): N 108.700 108.700 108.507 0.193 RESID 37 (G): C 174.100 174.100 174.737 -0.637 RESID 37 (G): CA 45.800 45.800 45.525 0.275 RESID 37 (G): H 8.140 8.140 7.600 0.540 RESID 38 (K): N 118.000 118.000 114.621 3.379 RESID 38 (K): HA 4.470 4.470 3.847 0.623 RESID 38 (K): C 176.000 176.000 175.908 0.092 RESID 38 (K): CA 56.100 56.100 58.655 -2.555 RESID 38 (K): CB 32.700 32.700 31.866 0.834 RESID 38 (K): H 8.050 8.050 8.240 -0.190 RESID 39 (E): N 118.100 118.100 114.765 3.335 RESID 39 (E): HA 4.560 4.560 4.734 -0.174 RESID 39 (E): C 175.600 175.600 175.422 0.178 RESID 39 (E): CA 56.800 56.800 57.041 -0.242 RESID 39 (E): CB 30.200 30.200 32.069 -1.869 RESID 39 (E): H 8.630 8.630 7.879 0.751 RESID 40 (T): N 108.100 108.100 109.457 -1.357 RESID 40 (T): HA 5.160 5.160 5.296 -0.136 RESID 40 (T): C 173.400 173.400 173.389 0.011 RESID 40 (T): CA 59.300 59.300 60.276 -0.976 RESID 40 (T): CB 72.100 72.100 71.753 0.347 RESID 40 (T): H 7.490 7.490 7.553 -0.063 RESID 41 (L): N 120.700 120.700 121.276 -0.576 RESID 41 (L): HA 5.040 5.040 4.687 0.353 RESID 41 (L): C 177.000 177.000 175.259 1.741 RESID 41 (L): CA 53.300 53.300 53.091 0.209 RESID 41 (L): CB 45.300 45.300 45.875 -0.575 RESID 41 (L): H 8.660 8.660 8.387 0.273 RESID 42 (T): N 113.500 113.500 110.033 3.467 RESID 42 (T): HA 5.000 5.000 4.937 0.063 RESID 42 (T): C 174.100 174.100 173.464 0.636 RESID 42 (T): CA 59.800 59.800 58.341 1.459 RESID 42 (T): CB 68.100 68.100 70.278 -2.178 RESID 42 (T): H 9.130 9.130 7.972 1.158 RESID 43 (P): HA 4.150 4.150 4.177 -0.027 RESID 43 (P): C 178.600 178.600 178.367 0.233 RESID 43 (P): CA 66.200 66.200 65.917 0.283 RESID 43 (P): CB 31.700 31.700 31.718 -0.018 RESID 44 (S): N 111.600 111.600 113.415 -1.815 RESID 44 (S): HA 4.170 4.170 4.212 -0.042 RESID 44 (S): C 176.200 176.200 176.641 -0.441 RESID 44 (S): CA 61.500 61.500 61.415 0.085 RESID 44 (S): CB 62.200 62.200 62.926 -0.726 RESID 44 (S): H 8.090 8.090 7.834 0.256 RESID 45 (E): N 123.900 123.900 121.478 2.422 RESID 45 (E): HA 4.260 4.260 4.176 0.084 RESID 45 (E): C 179.000 179.000 178.478 0.522 RESID 45 (E): CA 59.100 59.100 58.221 0.878 RESID 45 (E): CB 29.700 29.700 29.294 0.406 RESID 45 (E): H 7.700 7.700 7.526 0.174 RESID 46 (L): N 118.900 118.900 121.454 -2.554 RESID 46 (L): HA 4.080 4.080 3.962 0.118 RESID 46 (L): C 177.600 177.600 178.426 -0.826 RESID 46 (L): CA 57.300 57.300 58.254 -0.954 RESID 46 (L): CB 40.900 40.900 42.073 -1.173 RESID 46 (L): H 8.400 8.400 8.653 -0.253 RESID 47 (R): N 119.300 119.300 115.725 3.575 RESID 47 (R): HA 3.770 3.770 3.984 -0.214 RESID 47 (R): C 178.900 178.900 177.895 1.005 RESID 47 (R): CA 60.000 60.000 58.685 1.315 RESID 47 (R): CB 29.000 29.000 29.479 -0.479 RESID 47 (R): H 8.260 8.260 7.901 0.359 RESID 48 (D): N 122.300 122.300 120.425 1.875 RESID 48 (D): HA 4.430 4.430 4.534 -0.104 RESID 48 (D): C 176.700 176.700 178.000 -1.300 RESID 48 (D): CA 57.500 57.500 56.961 0.539 RESID 48 (D): CB 39.400 39.400 41.302 -1.902 RESID 48 (D): H 8.160 8.160 7.315 0.845 RESID 49 (L): N 122.600 122.600 118.887 3.713 RESID 49 (L): HA 3.170 3.170 3.953 -0.783 RESID 49 (L): C 179.100 179.100 178.377 0.723 RESID 49 (L): CA 59.000 59.000 57.550 1.450 RESID 49 (L): CB 41.300 41.300 41.123 0.177 RESID 49 (L): H 7.980 7.980 8.176 -0.196 RESID 50 (V): N 118.200 118.200 120.784 -2.584 RESID 50 (V): HA 3.550 3.550 3.606 -0.056 RESID 50 (V): C 178.800 178.800 178.381 0.419 RESID 50 (V): CA 66.400 66.400 67.570 -1.169 RESID 50 (V): CB 31.500 31.500 31.013 0.487 RESID 50 (V): H 8.390 8.390 7.832 0.558 RESID 51 (T): N 115.000 115.000 111.334 3.666 RESID 51 (T): HA 3.990 3.990 4.096 -0.106 RESID 51 (T): C 176.000 176.000 175.502 0.498 RESID 51 (T): CA 65.800 65.800 64.804 0.996 RESID 51 (T): CB 68.900 68.900 68.521 0.379 RESID 51 (T): H 8.480 8.480 8.363 0.117 RESID 52 (Q): N 116.400 116.400 118.624 -2.224 RESID 52 (Q): HA 4.250 4.250 4.285 -0.035 RESID 52 (Q): C 178.300 178.300 177.266 1.034 RESID 52 (Q): CA 57.800 57.800 57.750 0.050 RESID 52 (Q): CB 28.500 28.500 29.861 -1.361 RESID 52 (Q): H 8.180 8.180 7.493 0.687 RESID 53 (Q): N 112.100 112.100 116.638 -4.538 RESID 53 (Q): HA 4.850 4.850 4.528 0.322 RESID 53 (Q): C 176.900 176.900 176.134 0.766 RESID 53 (Q): CA 55.000 55.000 55.769 -0.769 RESID 53 (Q): CB 28.400 28.400 30.573 -2.174 RESID 53 (Q): H 8.490 8.490 8.274 0.216 RESID 54 (L): N 119.800 119.800 120.260 -0.460 RESID 54 (L): HA 5.250 5.250 4.889 0.361 RESID 54 (L): C 176.900 176.900 174.570 2.330 RESID 54 (L): CA 53.900 53.900 52.623 1.277 RESID 54 (L): CB 42.100 42.100 41.908 0.192 RESID 54 (L): H 7.920 7.920 8.050 -0.130 RESID 55 (P): HA 4.470 4.470 4.281 0.189 RESID 55 (P): C 178.300 178.300 177.039 1.261 RESID 55 (P): CA 65.300 65.300 64.490 0.811 RESID 55 (P): CB 30.700 30.700 31.787 -1.087 RESID 56 (H): N 116.500 116.500 115.788 0.712 RESID 56 (H): HA 4.590 4.590 4.580 0.010 RESID 56 (H): C 176.300 176.300 176.151 0.149 RESID 56 (H): CA 57.800 57.800 57.760 0.040 RESID 56 (H): CB 28.300 28.300 29.554 -1.254 RESID 56 (H): H 9.770 9.770 7.899 1.871 RESID 57 (L): N 116.600 116.600 118.509 -1.909 RESID 57 (L): HA 4.330 4.330 4.394 -0.064 RESID 57 (L): C 176.400 176.400 176.325 0.075 RESID 57 (L): CA 55.400 55.400 55.769 -0.368 RESID 57 (L): CB 42.500 42.500 42.449 0.051 RESID 57 (L): H 7.830 7.830 7.902 -0.072 RESID 58 (M): N 118.000 118.000 117.786 0.214 RESID 58 (M): HA 4.540 4.540 4.835 -0.295 RESID 58 (M): C 171.600 171.600 173.057 -1.457 RESID 58 (M): CA 53.500 53.500 51.942 1.558 RESID 58 (M): CB 32.700 32.700 33.591 -0.891 RESID 58 (M): H 7.970 7.970 8.026 -0.056 RESID 59 (P): HA 4.450 4.450 4.571 -0.121 RESID 59 (P): C 177.400 177.400 177.670 -0.270 RESID 59 (P): CA 63.100 63.100 62.148 0.952 RESID 59 (P): CB 31.900 31.900 32.715 -0.815 RESID 60 (S): N 114.900 114.900 115.989 -1.089 RESID 60 (S): HA 4.340 4.340 4.283 0.057 RESID 60 (S): C 174.700 174.700 175.433 -0.733 RESID 60 (S): CA 59.100 59.100 59.809 -0.709 RESID 60 (S): CB 63.200 63.200 62.827 0.373 RESID 60 (S): H 8.360 8.360 8.913 -0.553 RESID 61 (N): N 120.800 120.800 118.493 2.307 RESID 61 (N): HA 4.810 4.810 4.574 0.236 RESID 61 (N): C 175.500 175.500 175.370 0.130 RESID 61 (N): CA 53.000 53.000 54.943 -1.942 RESID 61 (N): CB 37.900 37.900 38.798 -0.898 RESID 61 (N): H 7.990 7.990 8.193 -0.203 RESID 62 (C): N 117.800 117.800 118.985 -1.185 RESID 62 (C): HA 4.590 4.590 4.602 -0.012 RESID 62 (C): C 175.300 175.300 174.326 0.974 RESID 62 (C): CA 59.200 59.200 58.742 0.458 RESID 62 (C): CB 27.400 27.400 30.508 -3.108 RESID 62 (C): H 8.260 8.260 7.578 0.682 RESID 63 (G): N 111.300 111.300 111.747 -0.447 RESID 63 (G): C 175.600 175.600 175.265 0.335 RESID 63 (G): CA 46.300 46.300 45.028 1.272 RESID 63 (G): H 8.520 8.520 8.651 -0.131 RESID 64 (L): N 122.400 122.400 124.687 -2.287 RESID 64 (L): HA 4.050 4.050 4.263 -0.213 RESID 64 (L): C 177.900 177.900 178.144 -0.244 RESID 64 (L): CA 57.600 57.600 55.729 1.871 RESID 64 (L): CB 42.000 42.000 41.264 0.736 RESID 64 (L): H 7.910 7.910 8.380 -0.470 RESID 65 (E): N 117.900 117.900 119.928 -2.028 RESID 65 (E): HA 3.910 3.910 3.865 0.045 RESID 65 (E): C 179.100 179.100 177.955 1.145 RESID 65 (E): CA 60.000 60.000 58.700 1.300 RESID 65 (E): CB 28.400 28.400 28.451 -0.051 RESID 65 (E): H 8.660 8.660 8.938 -0.278 RESID 66 (E): N 120.000 120.000 119.342 0.658 RESID 66 (E): HA 4.120 4.120 4.054 0.066 RESID 66 (E): C 178.200 178.200 178.295 -0.095 RESID 66 (E): CA 59.100 59.100 58.840 0.260 RESID 66 (E): CB 29.100 29.100 29.192 -0.092 RESID 66 (E): H 8.220 8.220 8.086 0.134 RESID 67 (K): N 119.300 119.300 117.289 2.011 RESID 67 (K): HA 4.140 4.140 4.238 -0.098 RESID 67 (K): C 179.400 179.400 178.546 0.854 RESID 67 (K): CA 58.900 58.900 56.854 2.046 RESID 67 (K): CB 32.100 32.100 32.564 -0.464 RESID 67 (K): H 7.780 7.780 7.757 0.023 RESID 68 (I): N 118.400 118.400 120.211 -1.811 RESID 68 (I): HA 3.720 3.720 3.710 0.010 RESID 68 (I): C 177.800 177.800 177.393 0.407 RESID 68 (I): CA 64.500 64.500 64.755 -0.255 RESID 68 (I): CB 37.300 37.300 37.761 -0.461 RESID 68 (I): H 8.230 8.230 7.363 0.867 RESID 69 (A): N 122.900 122.900 119.272 3.628 RESID 69 (A): HA 4.220 4.220 4.138 0.082 RESID 69 (A): C 179.600 179.600 178.159 1.441 RESID 69 (A): CA 54.400 54.400 54.227 0.173 RESID 69 (A): CB 17.900 17.900 18.260 -0.360 RESID 69 (A): H 8.070 8.070 8.031 0.039 RESID 70 (N): N 115.400 115.400 116.625 -1.225 RESID 70 (N): HA 4.870 4.870 4.600 0.270 RESID 70 (N): C 176.500 176.500 177.295 -0.795 RESID 70 (N): CA 54.300 54.300 55.023 -0.723 RESID 70 (N): CB 38.700 38.700 38.866 -0.166 RESID 70 (N): H 7.880 7.880 7.521 0.359 RESID 71 (L): N 120.600 120.600 120.055 0.545 RESID 71 (L): HA 4.330 4.330 4.020 0.310 RESID 71 (L): C 178.300 178.300 177.897 0.403 RESID 71 (L): CA 56.300 56.300 57.187 -0.887 RESID 71 (L): CB 42.300 42.300 42.464 -0.164 RESID 71 (L): H 7.820 7.820 7.472 0.348 RESID 72 (G): N 106.800 106.800 106.991 -0.191 RESID 72 (G): C 174.400 174.400 175.065 -0.665 RESID 72 (G): CA 45.700 45.700 44.911 0.789 RESID 72 (G): H 8.240 8.240 7.941 0.299 RESID 73 (S): N 115.600 115.600 118.138 -2.538 RESID 73 (S): HA 4.570 4.570 4.675 -0.105 RESID 73 (S): C 175.000 175.000 174.299 0.701 RESID 73 (S): CA 58.900 58.900 58.054 0.846 RESID 73 (S): CB 63.600 63.600 62.314 1.286 RESID 73 (S): H 8.220 8.220 8.676 -0.456 RESID 74 (C): N 119.300 119.300 120.835 -1.535 RESID 74 (C): HA 4.650 4.650 4.250 0.400 RESID 74 (C): C 174.500 174.500 174.489 0.011 RESID 74 (C): CA 58.700 58.700 60.694 -1.994 RESID 74 (C): CB 27.700 27.700 28.851 -1.151 RESID 74 (C): H 8.260 8.260 7.606 0.654 RESID 75 (N): N 120.000 120.000 115.000 5.000 RESID 75 (N): HA 4.840 4.840 4.910 -0.070 RESID 75 (N): C 174.700 174.700 173.890 0.810 RESID 75 (N): CA 53.800 53.800 53.123 0.676 RESID 75 (N): CB 38.900 38.900 39.413 -0.513 RESID 75 (N): H 8.430 8.430 8.339 0.091 RESID 76 (D): N 119.200 119.200 121.402 -2.202 RESID 76 (D): HA 4.670 4.670 4.442 0.228 RESID 76 (D): C 175.500 175.500 177.337 -1.837 RESID 76 (D): CA 54.400 54.400 56.271 -1.871 RESID 76 (D): CB 40.600 40.600 41.178 -0.578 RESID 76 (D): H 8.300 8.300 8.590 -0.290 RESID 77 (S): N 112.800 112.800 110.658 2.142 RESID 77 (S): HA 4.260 4.260 4.405 -0.145 RESID 77 (S): C 173.300 173.300 174.831 -1.531 RESID 77 (S): CA 59.000 59.000 59.591 -0.591 RESID 77 (S): CB 63.100 63.100 63.490 -0.390 RESID 77 (S): H 8.220 8.220 7.834 0.386 RESID 78 (K): N 120.600 120.600 120.426 0.174 RESID 78 (K): HA 4.560 4.560 4.584 -0.024 RESID 78 (K): C 175.300 175.300 175.134 0.166 RESID 78 (K): CA 55.600 55.600 55.086 0.514 RESID 78 (K): CB 33.300 33.300 32.867 0.433 RESID 78 (K): H 7.930 7.930 7.840 0.090 RESID 79 (L): N 123.700 123.700 125.347 -1.647 RESID 79 (L): HA 4.780 4.780 4.487 0.293 RESID 79 (L): C 176.100 176.100 175.880 0.220 RESID 79 (L): CA 54.200 54.200 54.343 -0.143 RESID 79 (L): CB 42.000 42.000 40.983 1.017 RESID 79 (L): H 9.020 9.020 8.815 0.205 RESID 80 (E): N 121.200 121.200 123.192 -1.992 RESID 80 (E): HA 4.900 4.900 4.821 0.079 RESID 80 (E): C 177.100 177.100 178.159 -1.059 RESID 80 (E): CA 55.200 55.200 56.333 -1.133 RESID 80 (E): CB 31.600 31.600 30.451 1.149 RESID 80 (E): H 8.630 8.630 8.077 0.553 RESID 81 (F): N 123.500 123.500 121.460 2.040 RESID 81 (F): HA 3.530 3.530 3.226 0.304 RESID 81 (F): C 177.000 177.000 176.822 0.178 RESID 81 (F): CA 62.300 62.300 62.559 -0.259 RESID 81 (F): CB 38.500 38.500 38.672 -0.172 RESID 81 (F): H 9.360 9.360 8.810 0.550 RESID 82 (R): N 116.500 116.500 118.459 -1.959 RESID 82 (R): HA 4.040 4.040 3.859 0.181 RESID 82 (R): C 178.000 178.000 177.987 0.013 RESID 82 (R): CA 59.200 59.200 58.690 0.511 RESID 82 (R): CB 29.200 29.200 29.392 -0.192 RESID 82 (R): H 8.940 8.940 8.429 0.511 RESID 83 (S): N 115.700 115.700 114.507 1.193 RESID 83 (S): HA 4.510 4.510 4.363 0.147 RESID 83 (S): C 175.800 175.800 175.726 0.074 RESID 83 (S): CA 61.700 61.700 61.605 0.096 RESID 83 (S): CB 62.700 62.700 63.542 -0.842 RESID 83 (S): H 7.610 7.610 7.901 -0.291 RESID 84 (F): N 122.200 122.200 123.594 -1.394 RESID 84 (F): HA 4.220 4.220 4.197 0.023 RESID 84 (F): C 175.000 175.000 176.947 -1.947 RESID 84 (F): CA 60.000 60.000 60.808 -0.808 RESID 84 (F): CB 39.200 39.200 39.486 -0.285 RESID 84 (F): H 7.490 7.490 7.612 -0.122 RESID 85 (W): N 120.700 120.700 120.422 0.278 RESID 85 (W): HA 3.760 3.760 3.939 -0.179 RESID 85 (W): CA 59.800 59.800 61.141 -1.341 RESID 85 (W): CB 29.200 29.200 29.162 0.038 RESID 85 (W): H 8.770 8.770 8.728 0.042 RESID 86 (E): N 119.100 119.100 117.086 2.014 RESID 86 (E): HA 4.080 4.080 3.888 0.192 RESID 86 (E): C 179.100 179.100 178.916 0.184 RESID 86 (E): CA 59.300 59.300 59.452 -0.152 RESID 86 (E): CB 29.500 29.500 28.896 0.604 RESID 86 (E): H 8.150 8.150 7.752 0.398 RESID 87 (L): N 120.800 120.800 120.217 0.583 RESID 87 (L): HA 4.050 4.050 4.022 0.028 RESID 87 (L): C 178.900 178.900 178.419 0.481 RESID 87 (L): CA 57.900 57.900 57.285 0.615 RESID 87 (L): CB 41.300 41.300 42.113 -0.813 RESID 87 (L): H 7.600 7.600 7.481 0.119 RESID 88 (I): N 115.200 115.200 119.227 -4.027 RESID 88 (I): HA 3.580 3.580 3.416 0.164 RESID 88 (I): C 177.300 177.300 177.538 -0.238 RESID 88 (I): CA 63.000 63.000 65.077 -2.077 RESID 88 (I): CB 35.600 35.600 36.860 -1.260 RESID 88 (I): H 7.960 7.960 7.064 0.896 RESID 89 (G): N 108.100 108.100 107.597 0.503 RESID 89 (G): C 175.700 175.700 175.549 0.151 RESID 89 (G): CA 45.400 45.400 47.129 -1.729 RESID 89 (G): H 7.620 7.620 8.012 -0.392 RESID 90 (E): N 120.000 120.000 121.722 -1.722 RESID 90 (E): HA 3.960 3.960 4.046 -0.086 RESID 90 (E): C 179.100 179.100 178.559 0.541 RESID 90 (E): CA 58.200 58.200 58.291 -0.091 RESID 90 (E): CB 28.800 28.800 29.369 -0.569 RESID 90 (E): H 7.410 7.410 7.487 -0.077 RESID 91 (A): N 122.400 122.400 122.821 -0.421 RESID 91 (A): HA 4.020 4.020 3.921 0.099 RESID 91 (A): C 178.700 178.700 179.187 -0.487 RESID 91 (A): CA 54.000 54.000 55.123 -1.123 RESID 91 (A): CB 18.000 18.000 18.104 -0.104 RESID 91 (A): H 7.610 7.610 7.692 -0.082 RESID 92 (A): N 118.000 118.000 119.870 -1.870 RESID 92 (A): HA 3.670 3.670 4.403 -0.733 RESID 92 (A): C 177.900 177.900 179.734 -1.834 RESID 92 (A): CA 53.900 53.900 54.178 -0.278 RESID 92 (A): CB 17.900 17.900 18.601 -0.701 RESID 92 (A): H 7.740 7.740 8.052 -0.312 RESID 93 (K): N 114.600 114.600 118.701 -4.101 RESID 93 (K): HA 3.770 3.770 4.060 -0.290 RESID 93 (K): C 177.000 177.000 177.275 -0.275 RESID 93 (K): CA 57.500 57.500 58.587 -1.087 RESID 93 (K): CB 31.800 31.800 32.236 -0.436 RESID 93 (K): H 7.200 7.200 8.034 -0.834 RESID 94 (S): N 113.000 113.000 113.383 -0.383 RESID 94 (S): HA 4.450 4.450 4.456 -0.006 RESID 94 (S): C 174.500 174.500 174.256 0.244 RESID 94 (S): CA 58.800 58.800 60.048 -1.248 RESID 94 (S): CB 63.900 63.900 64.734 -0.834 RESID 94 (S): H 7.530 7.530 7.576 -0.046 RESID 95 (V): N 122.100 122.100 119.876 2.224 RESID 95 (V): HA 3.940 3.940 4.258 -0.318 RESID 95 (V): C 175.400 175.400 173.773 1.627 RESID 95 (V): CA 63.200 63.200 61.764 1.436 RESID 95 (V): CB 31.500 31.500 34.709 -3.209 RESID 95 (V): H 7.440 7.440 7.931 -0.491 RESID 96 (K): N 126.300 126.300 125.550 0.750 RESID 96 (K): HA 4.400 4.400 4.644 -0.244 RESID 96 (K): C 176.000 176.000 174.978 1.022 RESID 96 (K): CA 55.500 55.500 54.732 0.768 RESID 96 (K): CB 32.500 32.500 34.611 -2.111 RESID 96 (K): H 8.470 8.470 8.332 0.138 RESID 97 (L): N 123.400 123.400 124.136 -0.736 RESID 97 (L): HA 4.410 4.410 4.321 0.089 RESID 97 (L): C 176.700 176.700 176.730 -0.030 RESID 97 (L): CA 54.400 54.400 55.351 -0.951 RESID 97 (L): CB 42.300 42.300 42.160 0.140 RESID 97 (L): H 8.140 8.140 8.287 -0.147 RESID 98 (E): N 121.400 121.400 125.298 -3.898 RESID 98 (E): HA 4.340 4.340 4.414 -0.074 RESID 98 (E): C 175.900 175.900 175.815 0.085 RESID 98 (E): CA 56.200 56.200 56.043 0.157 RESID 98 (E): CB 30.100 30.100 30.216 -0.116 RESID 98 (E): H 8.320 8.320 8.540 -0.220 RESID 99 (R): N 122.800 122.800 124.698 -1.898 RESID 99 (R): HA 4.810 4.810 4.853 -0.043 RESID 99 (R): C 173.900 173.900 174.456 -0.556 RESID 99 (R): CA 53.600 53.600 53.504 0.096 RESID 99 (R): CB 29.900 29.900 29.649 0.251 RESID 99 (R): H 8.280 8.280 8.603 -0.323 RESID 100 (P): HA 4.520 4.520 4.484 0.036 RESID 100 (P): C 176.700 176.700 176.082 0.618 RESID 100 (P): CA 62.800 62.800 62.947 -0.146 RESID 100 (P): CB 31.700 31.700 32.309 -0.609 RESID 101 (V): N 120.500 120.500 120.878 -0.378 RESID 101 (V): HA 4.130 4.130 4.322 -0.192 RESID 101 (V): C 176.000 176.000 175.686 0.314 RESID 101 (V): CA 62.100 62.100 62.322 -0.222 RESID 101 (V): CB 32.200 32.200 34.803 -2.603 RESID 101 (V): H 8.230 8.230 8.071 0.159 RESID 102 (R): N 124.600 124.600 125.715 -1.115 RESID 102 (R): HA 4.420 4.420 4.567 -0.147 RESID 102 (R): C 176.400 176.400 176.369 0.031 RESID 102 (R): CA 55.900 55.900 56.002 -0.102 RESID 102 (R): CB 30.700 30.700 31.266 -0.566 RESID 102 (R): H 8.390 8.390 8.678 -0.288 RESID 103 (G): N 110.400 110.400 108.315 2.085 RESID 103 (G): C 172.900 172.900 172.952 -0.052 RESID 103 (G): CA 45.000 45.000 44.789 0.211 RESID 103 (G): H 8.400 8.400 7.616 0.784 N HA C CA CB H RESID 6 (S): 1.332 -0.324 1.191 0.142 -1.039 -0.100 RESID 7 (A): 1.012 -0.208 1.326 0.673 -1.314 -0.006 RESID 8 (N): -2.831 0.066 0.486 -0.854 -1.822 -0.050 RESID 9 (A): 0.223 0.279 0.655 -0.576 0.628 -0.546 RESID 10 (E): 2.115 0.155 -0.056 -1.326 0.111 -0.098 RESID 11 (D): 2.032 -0.027 0.090 -0.258 -0.420 0.142 RESID 12 (A): 1.006 -0.158 1.467 -0.673 1.552 -0.454 RESID 13 (Q): 3.275 -0.220 -0.308 -0.237 -1.578 -0.482 RESID 14 (E): 2.176 0.238 0.524 -1.504 0.289 -0.714 RESID 15 (F): 4.780 0.089 1.179 -0.514 -3.442 0.781 RESID 16 (S): 1.995 0.513 -0.848 -1.577 1.039 0.597 RESID 17 (D): -0.380 0.117 1.429 0.212 -1.067 0.358 RESID 18 (V): 0.653 -0.223 0.087 1.594 -0.193 0.684 RESID 19 (E): 0.649 -0.280 -0.376 0.226 -1.115 0.104 RESID 20 (R): 0.808 -0.112 0.783 0.833 -0.087 0.279 RESID 21 (A): 0.505 0.170 -0.061 0.482 -0.495 0.495 RESID 22 (I): -0.459 0.051 -0.410 0.068 -0.327 -0.136 RESID 23 (E): 1.464 0.028 -0.915 0.414 0.252 0.517 RESID 24 (T): 2.129 -0.255 0.671 0.441 -0.827 1.420 RESID 25 (L): 1.717 -0.267 -0.187 1.364 -0.095 0.074 RESID 26 (I): -0.291 0.391 0.049 -0.727 -0.369 0.137 RESID 27 (K): 1.181 0.089 0.802 0.664 0.267 1.258 RESID 28 (N): 0.632 -0.089 -1.455 1.672 1.671 0.210 RESID 29 (F): -2.427 0.196 -1.365 -0.376 -0.357 -0.255 RESID 30 (H): -1.385 -0.346 0.943 -0.043 0.386 0.583 RESID 31 (Q): 1.946 -0.088 0.087 0.312 -0.851 0.435 RESID 32 (Y): -1.494 -0.324 -1.993 1.171 -2.015 -0.246 RESID 33 (S): -4.500 0.283 0.385 -2.091 2.156 -1.148 RESID 34 (V): 3.860 0.278 0.464 -0.793 0.454 0.932 RESID 35 (E): 0.785 0.110 -0.164 -0.724 0.626 0.352 RESID 36 (G): 3.009 ----- 0.286 0.805 ----- 0.631 RESID 37 (G): 0.193 ----- -0.637 0.275 ----- 0.540 RESID 38 (K): 3.379 0.623 0.092 -2.555 0.834 -0.190 RESID 39 (E): 3.335 -0.174 0.178 -0.242 -1.869 0.751 RESID 40 (T): -1.357 -0.136 0.011 -0.976 0.347 -0.063 RESID 41 (L): -0.576 0.353 1.741 0.209 -0.575 0.273 RESID 42 (T): 3.467 0.063 0.636 1.459 -2.178 1.158 RESID 43 (P): ----- -0.027 0.233 0.283 -0.018 ----- RESID 44 (S): -1.815 -0.042 -0.441 0.085 -0.726 0.256 RESID 45 (E): 2.422 0.084 0.522 0.878 0.406 0.174 RESID 46 (L): -2.554 0.118 -0.826 -0.954 -1.173 -0.253 RESID 47 (R): 3.575 -0.214 1.005 1.315 -0.479 0.359 RESID 48 (D): 1.875 -0.104 -1.300 0.539 -1.902 0.845 RESID 49 (L): 3.713 -0.783 0.723 1.450 0.177 -0.196 RESID 50 (V): -2.584 -0.056 0.419 -1.169 0.487 0.558 RESID 51 (T): 3.666 -0.106 0.498 0.996 0.379 0.117 RESID 52 (Q): -2.224 -0.035 1.034 0.050 -1.361 0.687 RESID 53 (Q): -4.538 0.322 0.766 -0.769 -2.174 0.216 RESID 54 (L): -0.460 0.361 2.330 1.277 0.192 -0.130 RESID 55 (P): ----- 0.189 1.261 0.811 -1.087 ----- RESID 56 (H): 0.712 0.010 0.149 0.040 -1.254 1.871 RESID 57 (L): -1.909 -0.064 0.075 -0.368 0.051 -0.072 RESID 58 (M): 0.214 -0.295 -1.457 1.558 -0.891 -0.056 RESID 59 (P): ----- -0.121 -0.270 0.952 -0.815 ----- RESID 60 (S): -1.089 0.057 -0.733 -0.709 0.373 -0.553 RESID 61 (N): 2.307 0.236 0.130 -1.942 -0.898 -0.203 RESID 62 (C): -1.185 -0.012 0.974 0.458 -3.108 0.682 RESID 63 (G): -0.447 ----- 0.335 1.272 ----- -0.131 RESID 64 (L): -2.287 -0.213 -0.244 1.871 0.736 -0.470 RESID 65 (E): -2.028 0.045 1.145 1.300 -0.051 -0.278 RESID 66 (E): 0.658 0.066 -0.095 0.260 -0.092 0.134 RESID 67 (K): 2.011 -0.098 0.854 2.046 -0.464 0.023 RESID 68 (I): -1.811 0.010 0.407 -0.255 -0.461 0.867 RESID 69 (A): 3.628 0.082 1.441 0.173 -0.360 0.039 RESID 70 (N): -1.225 0.270 -0.795 -0.723 -0.166 0.359 RESID 71 (L): 0.545 0.310 0.403 -0.887 -0.164 0.348 RESID 72 (G): -0.191 ----- -0.665 0.789 ----- 0.299 RESID 73 (S): -2.538 -0.105 0.701 0.846 1.286 -0.456 RESID 74 (C): -1.535 0.400 0.011 -1.994 -1.151 0.654 RESID 75 (N): 5.000 -0.070 0.810 0.676 -0.513 0.091 RESID 76 (D): -2.202 0.228 -1.837 -1.871 -0.578 -0.290 RESID 77 (S): 2.142 -0.145 -1.531 -0.591 -0.390 0.386 RESID 78 (K): 0.174 -0.024 0.166 0.514 0.433 0.090 RESID 79 (L): -1.647 0.293 0.220 -0.143 1.017 0.205 RESID 80 (E): -1.992 0.079 -1.059 -1.133 1.149 0.553 RESID 81 (F): 2.040 0.304 0.178 -0.259 -0.172 0.550 RESID 82 (R): -1.959 0.181 0.013 0.511 -0.192 0.511 RESID 83 (S): 1.193 0.147 0.074 0.096 -0.842 -0.291 RESID 84 (F): -1.394 0.023 -1.947 -0.808 -0.285 -0.122 RESID 85 (W): 0.278 -0.179 ----- -1.341 0.038 0.042 RESID 86 (E): 2.014 0.192 0.184 -0.152 0.604 0.398 RESID 87 (L): 0.583 0.028 0.481 0.615 -0.813 0.119 RESID 88 (I): -4.027 0.164 -0.238 -2.077 -1.260 0.896 RESID 89 (G): 0.503 ----- 0.151 -1.729 ----- -0.392 RESID 90 (E): -1.722 -0.086 0.541 -0.091 -0.569 -0.077 RESID 91 (A): -0.421 0.099 -0.487 -1.123 -0.104 -0.082 RESID 92 (A): -1.870 -0.733 -1.834 -0.278 -0.701 -0.312 RESID 93 (K): -4.101 -0.290 -0.275 -1.087 -0.436 -0.834 RESID 94 (S): -0.383 -0.006 0.244 -1.248 -0.834 -0.046 RESID 95 (V): 2.224 -0.318 1.627 1.436 -3.209 -0.491 RESID 96 (K): 0.750 -0.244 1.022 0.768 -2.111 0.138 RESID 97 (L): -0.736 0.089 -0.030 -0.951 0.140 -0.147 RESID 98 (E): -3.898 -0.074 0.085 0.157 -0.116 -0.220 RESID 99 (R): -1.898 -0.043 -0.556 0.096 0.251 -0.323 RESID 100 (P): ----- 0.036 0.618 -0.146 -0.609 ----- RESID 101 (V): -0.378 -0.192 0.314 -0.222 -2.603 0.159 RESID 102 (R): -1.115 -0.147 0.031 -0.102 -0.566 -0.288 RESID 103 (G): 2.085 ----- -0.052 0.211 ----- 0.784 DATA CS_STAT_INFO N RMS: 2.172 ppm Count: 95 Average Difference: -0.170 +/- 2.177 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 95 Average Difference: 0.019 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 98 Average Difference: -0.114 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 99 Average Difference: 0.035 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 93 Average Difference: 0.445 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 95 Average Difference: -0.155 +/- 0.497 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 123.094 1.006 RESID 5 (R): HA 4.050 4.050 4.359 -0.309 RESID 5 (R): C 173.800 173.800 175.818 -2.018 RESID 5 (R): CA 56.000 56.000 55.815 0.186 RESID 5 (R): CB 30.700 30.700 30.673 0.027 RESID 5 (R): H 8.570 8.570 8.745 -0.175 RESID 6 (S): N 117.500 117.500 115.873 1.627 RESID 6 (S): HA 4.510 4.510 4.583 -0.073 RESID 6 (S): C 174.100 174.100 175.576 -1.476 RESID 6 (S): CA 58.000 58.000 57.113 0.887 RESID 6 (S): CB 63.700 63.700 64.467 -0.767 RESID 6 (S): H 8.370 8.370 7.724 0.646 RESID 7 (A): N 125.900 125.900 125.470 0.430 RESID 7 (A): HA 4.400 4.400 4.389 0.011 RESID 7 (A): C 177.200 177.200 178.277 -1.077 RESID 7 (A): CA 52.600 52.600 52.647 -0.047 RESID 7 (A): CB 19.000 19.000 18.871 0.129 RESID 7 (A): H 8.410 8.410 8.865 -0.455 RESID 8 (N): N 117.400 117.400 117.790 -0.390 RESID 8 (N): HA 4.770 4.770 4.304 0.466 RESID 8 (N): C 174.900 174.900 176.848 -1.948 RESID 8 (N): CA 52.900 52.900 56.970 -4.070 RESID 8 (N): CB 38.800 38.800 38.082 0.718 RESID 8 (N): H 8.360 8.360 8.152 0.208 RESID 9 (A): N 124.400 124.400 119.598 4.802 RESID 9 (A): HA 4.350 4.350 3.950 0.400 RESID 9 (A): C 177.800 177.800 178.386 -0.586 RESID 9 (A): CA 52.700 52.700 53.883 -1.183 RESID 9 (A): CB 18.900 18.900 18.628 0.272 RESID 9 (A): H 8.270 8.270 8.045 0.225 RESID 10 (E): N 119.300 119.300 115.830 3.470 RESID 10 (E): HA 4.310 4.310 4.282 0.028 RESID 10 (E): C 176.400 176.400 176.818 -0.418 RESID 10 (E): CA 56.900 56.900 57.472 -0.572 RESID 10 (E): CB 29.600 29.600 30.024 -0.424 RESID 10 (E): H 8.470 8.470 7.541 0.929 RESID 11 (D): N 120.600 120.600 118.297 2.303 RESID 11 (D): HA 4.610 4.610 4.708 -0.098 RESID 11 (D): C 176.100 176.100 175.154 0.946 RESID 11 (D): CA 54.300 54.300 53.536 0.764 RESID 11 (D): CB 40.800 40.800 42.735 -1.935 RESID 11 (D): H 8.200 8.200 7.463 0.737 RESID 12 (A): N 123.800 123.800 121.673 2.127 RESID 12 (A): HA 4.090 4.090 3.443 0.647 RESID 12 (A): C 177.800 177.800 178.293 -0.493 RESID 12 (A): CA 52.500 52.500 53.125 -0.625 RESID 12 (A): CB 18.800 18.800 17.114 1.686 RESID 12 (A): H 8.070 8.070 7.853 0.217 RESID 13 (Q): N 118.500 118.500 118.080 0.420 RESID 13 (Q): HA 4.270 4.270 4.125 0.145 RESID 13 (Q): C 175.700 175.700 176.701 -1.001 RESID 13 (Q): CA 55.900 55.900 57.575 -1.675 RESID 13 (Q): CB 29.100 29.100 29.259 -0.159 RESID 13 (Q): H 8.230 8.230 8.211 0.019 RESID 14 (E): N 120.600 120.600 117.563 3.037 RESID 14 (E): HA 4.300 4.300 4.219 0.081 RESID 14 (E): C 175.800 175.800 176.381 -0.581 RESID 14 (E): CA 55.800 55.800 56.400 -0.600 RESID 14 (E): CB 29.900 29.900 29.387 0.513 RESID 14 (E): H 8.100 8.100 8.177 -0.077 RESID 15 (F): N 121.100 121.100 118.339 2.761 RESID 15 (F): HA 4.880 4.880 4.715 0.165 RESID 15 (F): C 176.900 176.900 177.092 -0.192 RESID 15 (F): CA 55.300 55.300 56.084 -0.784 RESID 15 (F): CB 39.300 39.300 39.064 0.236 RESID 15 (F): H 8.030 8.030 7.248 0.782 RESID 16 (S): N 119.400 119.400 117.756 1.644 RESID 16 (S): HA 4.850 4.850 4.406 0.444 RESID 16 (S): C 174.800 174.800 175.703 -0.903 RESID 16 (S): CA 57.000 57.000 58.079 -1.079 RESID 16 (S): CB 65.600 65.600 64.643 0.957 RESID 16 (S): H 9.530 9.530 8.926 0.604 RESID 17 (D): N 121.300 121.300 121.458 -0.158 RESID 17 (D): HA 4.550 4.550 4.507 0.043 RESID 17 (D): C 179.700 179.700 178.005 1.695 RESID 17 (D): CA 58.000 58.000 57.328 0.672 RESID 17 (D): CB 39.500 39.500 40.386 -0.886 RESID 17 (D): H 9.270 9.270 8.931 0.339 RESID 18 (V): N 120.600 120.600 119.452 1.148 RESID 18 (V): HA 3.680 3.680 3.994 -0.314 RESID 18 (V): C 176.900 176.900 176.747 0.153 RESID 18 (V): CA 66.500 66.500 64.325 2.175 RESID 18 (V): CB 31.900 31.900 32.223 -0.323 RESID 18 (V): H 8.230 8.230 7.510 0.720 RESID 19 (E): N 121.000 121.000 120.701 0.299 RESID 19 (E): HA 3.740 3.740 3.983 -0.243 RESID 19 (E): C 178.600 178.600 178.367 0.233 RESID 19 (E): CA 60.000 60.000 59.333 0.667 RESID 19 (E): CB 28.700 28.700 29.574 -0.874 RESID 19 (E): H 8.180 8.180 7.873 0.307 RESID 20 (R): N 118.100 118.100 119.769 -1.669 RESID 20 (R): HA 4.300 4.300 4.223 0.077 RESID 20 (R): C 178.700 178.700 178.164 0.536 RESID 20 (R): CA 59.100 59.100 59.812 -0.712 RESID 20 (R): CB 29.700 29.700 30.280 -0.580 RESID 20 (R): H 8.920 8.920 8.735 0.185 RESID 21 (A): N 123.800 123.800 122.197 1.603 RESID 21 (A): HA 4.420 4.420 4.157 0.263 RESID 21 (A): C 179.300 179.300 179.933 -0.633 RESID 21 (A): CA 55.200 55.200 54.938 0.262 RESID 21 (A): CB 17.900 17.900 18.210 -0.310 RESID 21 (A): H 8.060 8.060 7.606 0.454 RESID 22 (I): N 118.200 118.200 118.583 -0.383 RESID 22 (I): HA 3.720 3.720 3.706 0.014 RESID 22 (I): C 177.500 177.500 178.270 -0.770 RESID 22 (I): CA 66.000 66.000 65.793 0.207 RESID 22 (I): CB 37.400 37.400 37.895 -0.495 RESID 22 (I): H 8.010 8.010 7.673 0.337 RESID 23 (E): N 120.100 120.100 119.070 1.030 RESID 23 (E): HA 3.960 3.960 4.047 -0.087 RESID 23 (E): C 178.000 178.000 179.235 -1.235 RESID 23 (E): CA 60.300 60.300 59.682 0.618 RESID 23 (E): CB 29.500 29.500 29.426 0.074 RESID 23 (E): H 8.450 8.450 7.777 0.673 RESID 24 (T): N 117.300 117.300 115.593 1.707 RESID 24 (T): HA 4.010 4.010 4.173 -0.163 RESID 24 (T): C 177.000 177.000 176.480 0.520 RESID 24 (T): CA 67.100 67.100 66.912 0.188 RESID 24 (T): CB 68.200 68.200 68.726 -0.526 RESID 24 (T): H 8.720 8.720 7.831 0.889 RESID 25 (L): N 123.400 123.400 120.973 2.427 RESID 25 (L): HA 4.280 4.280 4.298 -0.018 RESID 25 (L): C 178.200 178.200 178.836 -0.636 RESID 25 (L): CA 59.300 59.300 57.407 1.893 RESID 25 (L): CB 41.700 41.700 41.600 0.100 RESID 25 (L): H 8.150 8.150 7.539 0.611 RESID 26 (I): N 119.500 119.500 119.994 -0.494 RESID 26 (I): HA 4.000 4.000 3.737 0.263 RESID 26 (I): C 177.900 177.900 178.512 -0.612 RESID 26 (I): CA 64.100 64.100 64.398 -0.298 RESID 26 (I): CB 37.300 37.300 36.695 0.605 RESID 26 (I): H 8.510 8.510 8.119 0.391 RESID 27 (K): N 120.500 120.500 118.083 2.417 RESID 27 (K): HA 4.150 4.150 3.750 0.400 RESID 27 (K): C 179.600 179.600 178.819 0.781 RESID 27 (K): CA 60.100 60.100 58.706 1.393 RESID 27 (K): CB 32.000 32.000 31.488 0.512 RESID 27 (K): H 9.000 9.000 8.308 0.692 RESID 28 (N): N 117.300 117.300 116.349 0.951 RESID 28 (N): HA 4.560 4.560 4.702 -0.142 RESID 28 (N): C 176.000 176.000 176.642 -0.642 RESID 28 (N): CA 57.700 57.700 55.522 2.178 RESID 28 (N): CB 40.300 40.300 38.373 1.927 RESID 28 (N): H 7.990 7.990 7.514 0.476 RESID 29 (F): N 119.100 119.100 120.833 -1.733 RESID 29 (F): HA 3.910 3.910 3.687 0.223 RESID 29 (F): C 176.200 176.200 177.305 -1.105 RESID 29 (F): CA 61.200 61.200 61.005 0.195 RESID 29 (F): CB 38.600 38.600 38.934 -0.335 RESID 29 (F): H 7.990 7.990 7.911 0.079 RESID 30 (H): N 114.700 114.700 118.725 -4.025 RESID 30 (H): HA 4.320 4.320 4.559 -0.239 RESID 30 (H): C 177.400 177.400 178.073 -0.673 RESID 30 (H): CA 58.500 58.500 58.752 -0.252 RESID 30 (H): CB 29.600 29.600 29.974 -0.374 RESID 30 (H): H 8.180 8.180 7.972 0.208 RESID 31 (Q): N 118.500 118.500 116.622 1.878 RESID 31 (Q): HA 4.080 4.080 4.204 -0.124 RESID 31 (Q): C 176.600 176.600 176.926 -0.326 RESID 31 (Q): CA 57.800 57.800 56.800 1.000 RESID 31 (Q): CB 28.400 28.400 28.576 -0.176 RESID 31 (Q): H 8.280 8.280 8.227 0.053 RESID 32 (Y): N 115.700 115.700 116.815 -1.115 RESID 32 (Y): HA 4.210 4.210 4.539 -0.329 RESID 32 (Y): C 174.800 174.800 174.956 -0.156 RESID 32 (Y): CA 59.700 59.700 57.964 1.736 RESID 32 (Y): CB 38.700 38.700 40.381 -1.681 RESID 32 (Y): H 7.410 7.410 7.506 -0.096 RESID 33 (S): N 114.000 114.000 114.703 -0.703 RESID 33 (S): HA 4.530 4.530 4.759 -0.229 RESID 33 (S): C 175.000 175.000 175.324 -0.324 RESID 33 (S): CA 57.200 57.200 57.546 -0.346 RESID 33 (S): CB 63.200 63.200 63.632 -0.432 RESID 33 (S): H 7.260 7.260 7.546 -0.286 RESID 34 (V): N 126.600 126.600 120.022 6.578 RESID 34 (V): HA 4.010 4.010 3.873 0.137 RESID 34 (V): C 177.800 177.800 177.056 0.744 RESID 34 (V): CA 64.400 64.400 64.829 -0.429 RESID 34 (V): CB 32.100 32.100 30.718 1.383 RESID 34 (V): H 8.490 8.490 7.749 0.741 RESID 35 (E): N 122.100 122.100 121.773 0.327 RESID 35 (E): HA 4.250 4.250 4.246 0.004 RESID 35 (E): C 177.800 177.800 178.701 -0.901 RESID 35 (E): CA 57.500 57.500 57.930 -0.430 RESID 35 (E): CB 29.800 29.800 29.487 0.313 RESID 35 (E): H 8.980 8.980 8.618 0.362 RESID 36 (G): N 108.500 108.500 105.880 2.620 RESID 36 (G): C 175.000 175.000 174.964 0.036 RESID 36 (G): CA 45.300 45.300 45.013 0.287 RESID 36 (G): H 8.490 8.490 8.505 -0.015 RESID 37 (G): N 108.700 108.700 107.281 1.419 RESID 37 (G): C 174.100 174.100 174.736 -0.636 RESID 37 (G): CA 45.800 45.800 45.485 0.315 RESID 37 (G): H 8.140 8.140 7.280 0.860 RESID 38 (K): N 118.000 118.000 115.125 2.875 RESID 38 (K): HA 4.470 4.470 3.906 0.564 RESID 38 (K): C 176.000 176.000 176.890 -0.890 RESID 38 (K): CA 56.100 56.100 57.942 -1.842 RESID 38 (K): CB 32.700 32.700 31.269 1.431 RESID 38 (K): H 8.050 8.050 8.500 -0.450 RESID 39 (E): N 118.100 118.100 116.390 1.710 RESID 39 (E): HA 4.560 4.560 4.343 0.217 RESID 39 (E): C 175.600 175.600 176.552 -0.952 RESID 39 (E): CA 56.800 56.800 57.923 -1.123 RESID 39 (E): CB 30.200 30.200 30.831 -0.631 RESID 39 (E): H 8.630 8.630 8.096 0.534 RESID 40 (T): N 108.100 108.100 109.728 -1.628 RESID 40 (T): HA 5.160 5.160 4.779 0.381 RESID 40 (T): C 173.400 173.400 173.152 0.248 RESID 40 (T): CA 59.300 59.300 60.045 -0.745 RESID 40 (T): CB 72.100 72.100 71.143 0.957 RESID 40 (T): H 7.490 7.490 8.047 -0.557 RESID 41 (L): N 120.700 120.700 121.074 -0.374 RESID 41 (L): HA 5.040 5.040 4.673 0.367 RESID 41 (L): C 177.000 177.000 175.876 1.124 RESID 41 (L): CA 53.300 53.300 53.014 0.286 RESID 41 (L): CB 45.300 45.300 45.976 -0.676 RESID 41 (L): H 8.660 8.660 8.440 0.220 RESID 42 (T): N 113.500 113.500 111.557 1.943 RESID 42 (T): HA 5.000 5.000 4.906 0.094 RESID 42 (T): C 174.100 174.100 173.500 0.600 RESID 42 (T): CA 59.800 59.800 58.902 0.898 RESID 42 (T): CB 68.100 68.100 69.661 -1.561 RESID 42 (T): H 9.130 9.130 8.151 0.979 RESID 43 (P): HA 4.150 4.150 4.213 -0.063 RESID 43 (P): C 178.600 178.600 178.501 0.099 RESID 43 (P): CA 66.200 66.200 65.868 0.332 RESID 43 (P): CB 31.700 31.700 31.286 0.414 RESID 44 (S): N 111.600 111.600 111.044 0.556 RESID 44 (S): HA 4.170 4.170 4.289 -0.119 RESID 44 (S): C 176.200 176.200 175.821 0.379 RESID 44 (S): CA 61.500 61.500 61.332 0.168 RESID 44 (S): CB 62.200 62.200 62.438 -0.238 RESID 44 (S): H 8.090 8.090 8.715 -0.625 RESID 45 (E): N 123.900 123.900 120.925 2.975 RESID 45 (E): HA 4.260 4.260 4.424 -0.164 RESID 45 (E): C 179.000 179.000 178.420 0.580 RESID 45 (E): CA 59.100 59.100 57.617 1.483 RESID 45 (E): CB 29.700 29.700 30.015 -0.315 RESID 45 (E): H 7.700 7.700 7.584 0.116 RESID 46 (L): N 118.900 118.900 123.645 -4.745 RESID 46 (L): HA 4.080 4.080 4.029 0.051 RESID 46 (L): C 177.600 177.600 178.370 -0.770 RESID 46 (L): CA 57.300 57.300 58.112 -0.812 RESID 46 (L): CB 40.900 40.900 41.692 -0.792 RESID 46 (L): H 8.400 8.400 8.589 -0.189 RESID 47 (R): N 119.300 119.300 116.044 3.256 RESID 47 (R): HA 3.770 3.770 4.006 -0.236 RESID 47 (R): C 178.900 178.900 178.353 0.547 RESID 47 (R): CA 60.000 60.000 58.855 1.145 RESID 47 (R): CB 29.000 29.000 29.525 -0.525 RESID 47 (R): H 8.260 8.260 8.406 -0.146 RESID 48 (D): N 122.300 122.300 120.864 1.436 RESID 48 (D): HA 4.430 4.430 4.528 -0.098 RESID 48 (D): C 176.700 176.700 177.963 -1.263 RESID 48 (D): CA 57.500 57.500 57.285 0.215 RESID 48 (D): CB 39.400 39.400 41.357 -1.957 RESID 48 (D): H 8.160 8.160 7.787 0.373 RESID 49 (L): N 122.600 122.600 118.908 3.692 RESID 49 (L): HA 3.170 3.170 3.887 -0.717 RESID 49 (L): C 179.100 179.100 178.265 0.835 RESID 49 (L): CA 59.000 59.000 58.016 0.984 RESID 49 (L): CB 41.300 41.300 41.260 0.040 RESID 49 (L): H 7.980 7.980 8.195 -0.215 RESID 50 (V): N 118.200 118.200 119.147 -0.947 RESID 50 (V): HA 3.550 3.550 3.618 -0.068 RESID 50 (V): C 178.800 178.800 178.221 0.579 RESID 50 (V): CA 66.400 66.400 66.945 -0.545 RESID 50 (V): CB 31.500 31.500 30.555 0.945 RESID 50 (V): H 8.390 8.390 8.440 -0.050 RESID 51 (T): N 115.000 115.000 113.619 1.381 RESID 51 (T): HA 3.990 3.990 4.118 -0.128 RESID 51 (T): C 176.000 176.000 176.195 -0.195 RESID 51 (T): CA 65.800 65.800 64.753 1.047 RESID 51 (T): CB 68.900 68.900 68.776 0.124 RESID 51 (T): H 8.480 8.480 7.773 0.707 RESID 52 (Q): N 116.400 116.400 118.160 -1.760 RESID 52 (Q): HA 4.250 4.250 4.384 -0.134 RESID 52 (Q): C 178.300 178.300 177.030 1.270 RESID 52 (Q): CA 57.800 57.800 57.583 0.217 RESID 52 (Q): CB 28.500 28.500 29.587 -1.087 RESID 52 (Q): H 8.180 8.180 7.692 0.488 RESID 53 (Q): N 112.100 112.100 116.154 -4.054 RESID 53 (Q): HA 4.850 4.850 4.525 0.325 RESID 53 (Q): C 176.900 176.900 176.589 0.311 RESID 53 (Q): CA 55.000 55.000 56.385 -1.385 RESID 53 (Q): CB 28.400 28.400 31.098 -2.698 RESID 53 (Q): H 8.490 8.490 8.120 0.370 RESID 54 (L): N 119.800 119.800 120.274 -0.474 RESID 54 (L): HA 5.250 5.250 4.903 0.347 RESID 54 (L): C 176.900 176.900 174.726 2.174 RESID 54 (L): CA 53.900 53.900 52.555 1.345 RESID 54 (L): CB 42.100 42.100 42.318 -0.218 RESID 54 (L): H 7.920 7.920 7.960 -0.040 RESID 55 (P): HA 4.470 4.470 4.279 0.191 RESID 55 (P): C 178.300 178.300 177.247 1.053 RESID 55 (P): CA 65.300 65.300 64.892 0.408 RESID 55 (P): CB 30.700 30.700 31.423 -0.723 RESID 56 (H): N 116.500 116.500 117.248 -0.748 RESID 56 (H): HA 4.590 4.590 4.542 0.048 RESID 56 (H): C 176.300 176.300 176.515 -0.215 RESID 56 (H): CA 57.800 57.800 57.386 0.414 RESID 56 (H): CB 28.300 28.300 29.689 -1.389 RESID 56 (H): H 9.770 9.770 7.768 2.002 RESID 57 (L): N 116.600 116.600 118.927 -2.327 RESID 57 (L): HA 4.330 4.330 4.208 0.122 RESID 57 (L): C 176.400 176.400 176.743 -0.343 RESID 57 (L): CA 55.400 55.400 56.317 -0.917 RESID 57 (L): CB 42.500 42.500 42.228 0.272 RESID 57 (L): H 7.830 7.830 8.062 -0.232 RESID 58 (M): N 118.000 118.000 116.658 1.342 RESID 58 (M): HA 4.540 4.540 4.818 -0.278 RESID 58 (M): C 171.600 171.600 173.139 -1.539 RESID 58 (M): CA 53.500 53.500 51.997 1.503 RESID 58 (M): CB 32.700 32.700 32.340 0.360 RESID 58 (M): H 7.970 7.970 7.902 0.068 RESID 59 (P): HA 4.450 4.450 4.470 -0.020 RESID 59 (P): C 177.400 177.400 177.931 -0.531 RESID 59 (P): CA 63.100 63.100 62.414 0.685 RESID 59 (P): CB 31.900 31.900 32.616 -0.716 RESID 60 (S): N 114.900 114.900 116.910 -2.010 RESID 60 (S): HA 4.340 4.340 4.024 0.316 RESID 60 (S): C 174.700 174.700 176.408 -1.708 RESID 60 (S): CA 59.100 59.100 61.901 -2.801 RESID 60 (S): CB 63.200 63.200 62.990 0.210 RESID 60 (S): H 8.360 8.360 9.001 -0.641 RESID 61 (N): N 120.800 120.800 119.618 1.182 RESID 61 (N): HA 4.810 4.810 4.492 0.318 RESID 61 (N): C 175.500 175.500 176.473 -0.973 RESID 61 (N): CA 53.000 53.000 55.666 -2.666 RESID 61 (N): CB 37.900 37.900 38.184 -0.284 RESID 61 (N): H 7.990 7.990 8.306 -0.316 RESID 62 (C): N 117.800 117.800 116.318 1.482 RESID 62 (C): HA 4.590 4.590 4.338 0.252 RESID 62 (C): C 175.300 175.300 175.508 -0.208 RESID 62 (C): CA 59.200 59.200 60.273 -1.073 RESID 62 (C): CB 27.400 27.400 28.255 -0.855 RESID 62 (C): H 8.260 8.260 7.794 0.466 RESID 63 (G): N 111.300 111.300 110.215 1.085 RESID 63 (G): C 175.600 175.600 175.501 0.099 RESID 63 (G): CA 46.300 46.300 45.440 0.860 RESID 63 (G): H 8.520 8.520 8.178 0.342 RESID 64 (L): N 122.400 122.400 119.511 2.889 RESID 64 (L): HA 4.050 4.050 4.163 -0.113 RESID 64 (L): C 177.900 177.900 177.908 -0.008 RESID 64 (L): CA 57.600 57.600 56.297 1.303 RESID 64 (L): CB 42.000 42.000 41.090 0.910 RESID 64 (L): H 7.910 7.910 7.923 -0.013 RESID 65 (E): N 117.900 117.900 120.457 -2.557 RESID 65 (E): HA 3.910 3.910 3.824 0.086 RESID 65 (E): C 179.100 179.100 178.078 1.022 RESID 65 (E): CA 60.000 60.000 59.012 0.988 RESID 65 (E): CB 28.400 28.400 28.181 0.218 RESID 65 (E): H 8.660 8.660 8.176 0.484 RESID 66 (E): N 120.000 120.000 120.241 -0.241 RESID 66 (E): HA 4.120 4.120 4.034 0.086 RESID 66 (E): C 178.200 178.200 178.698 -0.498 RESID 66 (E): CA 59.100 59.100 58.926 0.174 RESID 66 (E): CB 29.100 29.100 29.519 -0.419 RESID 66 (E): H 8.220 8.220 8.063 0.157 RESID 67 (K): N 119.300 119.300 117.679 1.621 RESID 67 (K): HA 4.140 4.140 4.113 0.027 RESID 67 (K): C 179.400 179.400 178.875 0.525 RESID 67 (K): CA 58.900 58.900 57.970 0.930 RESID 67 (K): CB 32.100 32.100 31.997 0.103 RESID 67 (K): H 7.780 7.780 7.856 -0.076 RESID 68 (I): N 118.400 118.400 120.012 -1.612 RESID 68 (I): HA 3.720 3.720 3.774 -0.054 RESID 68 (I): C 177.800 177.800 177.532 0.268 RESID 68 (I): CA 64.500 64.500 64.754 -0.254 RESID 68 (I): CB 37.300 37.300 37.594 -0.294 RESID 68 (I): H 8.230 8.230 7.242 0.988 RESID 69 (A): N 122.900 122.900 121.153 1.747 RESID 69 (A): HA 4.220 4.220 4.066 0.154 RESID 69 (A): C 179.600 179.600 178.779 0.821 RESID 69 (A): CA 54.400 54.400 54.776 -0.376 RESID 69 (A): CB 17.900 17.900 18.166 -0.266 RESID 69 (A): H 8.070 8.070 8.052 0.018 RESID 70 (N): N 115.400 115.400 115.662 -0.262 RESID 70 (N): HA 4.870 4.870 4.653 0.217 RESID 70 (N): C 176.500 176.500 177.154 -0.654 RESID 70 (N): CA 54.300 54.300 54.872 -0.572 RESID 70 (N): CB 38.700 38.700 39.396 -0.696 RESID 70 (N): H 7.880 7.880 7.725 0.155 RESID 71 (L): N 120.600 120.600 117.385 3.215 RESID 71 (L): HA 4.330 4.330 4.339 -0.009 RESID 71 (L): C 178.300 178.300 177.929 0.371 RESID 71 (L): CA 56.300 56.300 55.452 0.848 RESID 71 (L): CB 42.300 42.300 42.331 -0.031 RESID 71 (L): H 7.820 7.820 7.658 0.162 RESID 72 (G): N 106.800 106.800 108.003 -1.203 RESID 72 (G): C 174.400 174.400 173.863 0.537 RESID 72 (G): CA 45.700 45.700 44.903 0.797 RESID 72 (G): H 8.240 8.240 7.890 0.350 RESID 73 (S): N 115.600 115.600 116.114 -0.514 RESID 73 (S): HA 4.570 4.570 4.938 -0.368 RESID 73 (S): C 175.000 175.000 175.544 -0.544 RESID 73 (S): CA 58.900 58.900 59.099 -0.199 RESID 73 (S): CB 63.600 63.600 64.399 -0.799 RESID 73 (S): H 8.220 8.220 8.446 -0.226 RESID 74 (C): N 119.300 119.300 119.589 -0.289 RESID 74 (C): HA 4.650 4.650 4.329 0.321 RESID 74 (C): C 174.500 174.500 174.695 -0.195 RESID 74 (C): CA 58.700 58.700 59.197 -0.497 RESID 74 (C): CB 27.700 27.700 26.711 0.989 RESID 74 (C): H 8.260 8.260 8.102 0.158 RESID 75 (N): N 120.000 120.000 119.396 0.604 RESID 75 (N): HA 4.840 4.840 4.788 0.052 RESID 75 (N): C 174.700 174.700 175.375 -0.675 RESID 75 (N): CA 53.800 53.800 53.824 -0.024 RESID 75 (N): CB 38.900 38.900 39.367 -0.467 RESID 75 (N): H 8.430 8.430 7.666 0.764 RESID 76 (D): N 119.200 119.200 120.263 -1.063 RESID 76 (D): HA 4.670 4.670 4.512 0.158 RESID 76 (D): C 175.500 175.500 176.534 -1.034 RESID 76 (D): CA 54.400 54.400 55.926 -1.526 RESID 76 (D): CB 40.600 40.600 40.941 -0.341 RESID 76 (D): H 8.300 8.300 8.670 -0.370 RESID 77 (S): N 112.800 112.800 113.572 -0.772 RESID 77 (S): HA 4.260 4.260 4.651 -0.391 RESID 77 (S): C 173.300 173.300 174.336 -1.036 RESID 77 (S): CA 59.000 59.000 58.077 0.923 RESID 77 (S): CB 63.100 63.100 63.777 -0.677 RESID 77 (S): H 8.220 8.220 7.864 0.356 RESID 78 (K): N 120.600 120.600 118.802 1.798 RESID 78 (K): HA 4.560 4.560 4.142 0.418 RESID 78 (K): C 175.300 175.300 176.180 -0.880 RESID 78 (K): CA 55.600 55.600 59.583 -3.983 RESID 78 (K): CB 33.300 33.300 31.382 1.918 RESID 78 (K): H 7.930 7.930 8.263 -0.333 RESID 79 (L): N 123.700 123.700 117.100 6.600 RESID 79 (L): HA 4.780 4.780 4.577 0.203 RESID 79 (L): C 176.100 176.100 176.305 -0.205 RESID 79 (L): CA 54.200 54.200 53.803 0.397 RESID 79 (L): CB 42.000 42.000 45.493 -3.493 RESID 79 (L): H 9.020 9.020 7.881 1.139 RESID 80 (E): N 121.200 121.200 117.874 3.326 RESID 80 (E): HA 4.900 4.900 4.661 0.239 RESID 80 (E): C 177.100 177.100 177.697 -0.597 RESID 80 (E): CA 55.200 55.200 54.405 0.795 RESID 80 (E): CB 31.600 31.600 32.781 -1.181 RESID 80 (E): H 8.630 8.630 8.398 0.232 RESID 81 (F): N 123.500 123.500 123.922 -0.422 RESID 81 (F): HA 3.530 3.530 3.915 -0.385 RESID 81 (F): C 177.000 177.000 177.057 -0.057 RESID 81 (F): CA 62.300 62.300 61.456 0.843 RESID 81 (F): CB 38.500 38.500 39.185 -0.685 RESID 81 (F): H 9.360 9.360 9.222 0.138 RESID 82 (R): N 116.500 116.500 119.087 -2.587 RESID 82 (R): HA 4.040 4.040 4.129 -0.089 RESID 82 (R): C 178.000 178.000 178.240 -0.240 RESID 82 (R): CA 59.200 59.200 58.804 0.396 RESID 82 (R): CB 29.200 29.200 29.789 -0.589 RESID 82 (R): H 8.940 8.940 9.225 -0.285 RESID 83 (S): N 115.700 115.700 114.685 1.015 RESID 83 (S): HA 4.510 4.510 4.295 0.215 RESID 83 (S): C 175.800 175.800 176.809 -1.009 RESID 83 (S): CA 61.700 61.700 61.882 -0.182 RESID 83 (S): CB 62.700 62.700 62.988 -0.288 RESID 83 (S): H 7.610 7.610 7.775 -0.165 RESID 84 (F): N 122.200 122.200 122.771 -0.571 RESID 84 (F): HA 4.220 4.220 4.354 -0.134 RESID 84 (F): C 175.000 175.000 176.369 -1.369 RESID 84 (F): CA 60.000 60.000 61.076 -1.076 RESID 84 (F): CB 39.200 39.200 39.560 -0.360 RESID 84 (F): H 7.490 7.490 7.822 -0.332 RESID 85 (W): N 120.700 120.700 120.739 -0.039 RESID 85 (W): HA 3.760 3.760 4.289 -0.529 RESID 85 (W): CA 59.800 59.800 60.634 -0.834 RESID 85 (W): CB 29.200 29.200 29.847 -0.647 RESID 85 (W): H 8.770 8.770 7.703 1.067 RESID 86 (E): N 119.100 119.100 117.229 1.871 RESID 86 (E): HA 4.080 4.080 3.958 0.122 RESID 86 (E): C 179.100 179.100 178.959 0.141 RESID 86 (E): CA 59.300 59.300 59.423 -0.123 RESID 86 (E): CB 29.500 29.500 29.171 0.329 RESID 86 (E): H 8.150 8.150 8.512 -0.362 RESID 87 (L): N 120.800 120.800 120.605 0.195 RESID 87 (L): HA 4.050 4.050 4.051 -0.001 RESID 87 (L): C 178.900 178.900 178.348 0.552 RESID 87 (L): CA 57.900 57.900 57.461 0.439 RESID 87 (L): CB 41.300 41.300 42.108 -0.808 RESID 87 (L): H 7.600 7.600 7.475 0.125 RESID 88 (I): N 115.200 115.200 119.641 -4.441 RESID 88 (I): HA 3.580 3.580 3.458 0.122 RESID 88 (I): C 177.300 177.300 177.596 -0.296 RESID 88 (I): CA 63.000 63.000 65.246 -2.246 RESID 88 (I): CB 35.600 35.600 36.882 -1.282 RESID 88 (I): H 7.960 7.960 7.318 0.642 RESID 89 (G): N 108.100 108.100 107.366 0.734 RESID 89 (G): C 175.700 175.700 175.331 0.369 RESID 89 (G): CA 45.400 45.400 46.963 -1.563 RESID 89 (G): H 7.620 7.620 8.159 -0.539 RESID 90 (E): N 120.000 120.000 121.085 -1.085 RESID 90 (E): HA 3.960 3.960 4.108 -0.148 RESID 90 (E): C 179.100 179.100 178.198 0.902 RESID 90 (E): CA 58.200 58.200 57.876 0.325 RESID 90 (E): CB 28.800 28.800 29.423 -0.623 RESID 90 (E): H 7.410 7.410 7.421 -0.011 RESID 91 (A): N 122.400 122.400 122.007 0.393 RESID 91 (A): HA 4.020 4.020 3.976 0.044 RESID 91 (A): C 178.700 178.700 179.752 -1.052 RESID 91 (A): CA 54.000 54.000 54.734 -0.734 RESID 91 (A): CB 18.000 18.000 18.325 -0.325 RESID 91 (A): H 7.610 7.610 7.805 -0.195 RESID 92 (A): N 118.000 118.000 120.130 -2.130 RESID 92 (A): HA 3.670 3.670 4.225 -0.555 RESID 92 (A): C 177.900 177.900 179.604 -1.704 RESID 92 (A): CA 53.900 53.900 54.474 -0.574 RESID 92 (A): CB 17.900 17.900 18.514 -0.614 RESID 92 (A): H 7.740 7.740 8.131 -0.391 RESID 93 (K): N 114.600 114.600 118.516 -3.916 RESID 93 (K): HA 3.770 3.770 4.119 -0.349 RESID 93 (K): C 177.000 177.000 177.117 -0.117 RESID 93 (K): CA 57.500 57.500 58.252 -0.752 RESID 93 (K): CB 31.800 31.800 32.210 -0.410 RESID 93 (K): H 7.200 7.200 7.594 -0.394 RESID 94 (S): N 113.000 113.000 113.187 -0.187 RESID 94 (S): HA 4.450 4.450 4.481 -0.031 RESID 94 (S): C 174.500 174.500 173.637 0.863 RESID 94 (S): CA 58.800 58.800 59.320 -0.520 RESID 94 (S): CB 63.900 63.900 64.782 -0.882 RESID 94 (S): H 7.530 7.530 7.779 -0.249 RESID 95 (V): N 122.100 122.100 121.014 1.086 RESID 95 (V): HA 3.940 3.940 4.289 -0.349 RESID 95 (V): C 175.400 175.400 173.228 2.172 RESID 95 (V): CA 63.200 63.200 62.043 1.157 RESID 95 (V): CB 31.500 31.500 32.560 -1.060 RESID 95 (V): H 7.440 7.440 7.592 -0.152 RESID 96 (K): N 126.300 126.300 127.366 -1.066 RESID 96 (K): HA 4.400 4.400 4.559 -0.159 RESID 96 (K): C 176.000 176.000 175.674 0.326 RESID 96 (K): CA 55.500 55.500 54.850 0.650 RESID 96 (K): CB 32.500 32.500 32.656 -0.156 RESID 96 (K): H 8.470 8.470 8.066 0.404 RESID 97 (L): N 123.400 123.400 119.335 4.065 RESID 97 (L): HA 4.410 4.410 4.184 0.226 RESID 97 (L): C 176.700 176.700 177.093 -0.393 RESID 97 (L): CA 54.400 54.400 55.615 -1.215 RESID 97 (L): CB 42.300 42.300 42.648 -0.348 RESID 97 (L): H 8.140 8.140 8.027 0.113 RESID 98 (E): N 121.400 121.400 119.688 1.712 RESID 98 (E): HA 4.340 4.340 4.140 0.200 RESID 98 (E): C 175.900 175.900 176.929 -1.029 RESID 98 (E): CA 56.200 56.200 57.844 -1.644 RESID 98 (E): CB 30.100 30.100 29.787 0.313 RESID 98 (E): H 8.320 8.320 8.646 -0.326 RESID 99 (R): N 122.800 122.800 119.885 2.915 RESID 99 (R): HA 4.810 4.810 4.729 0.081 RESID 99 (R): C 173.900 173.900 174.014 -0.114 RESID 99 (R): CA 53.600 53.600 53.229 0.371 RESID 99 (R): CB 29.900 29.900 31.232 -1.331 RESID 99 (R): H 8.280 8.280 7.834 0.446 RESID 100 (P): HA 4.520 4.520 4.523 -0.003 RESID 100 (P): C 176.700 176.700 175.661 1.039 RESID 100 (P): CA 62.800 62.800 62.995 -0.195 RESID 100 (P): CB 31.700 31.700 31.446 0.254 RESID 101 (V): N 120.500 120.500 124.036 -3.536 RESID 101 (V): HA 4.130 4.130 4.404 -0.274 RESID 101 (V): C 176.000 176.000 175.424 0.576 RESID 101 (V): CA 62.100 62.100 61.849 0.251 RESID 101 (V): CB 32.200 32.200 33.237 -1.037 RESID 101 (V): H 8.230 8.230 8.275 -0.045 RESID 102 (R): N 124.600 124.600 128.403 -3.803 RESID 102 (R): HA 4.420 4.420 4.473 -0.053 RESID 102 (R): C 176.400 176.400 175.583 0.817 RESID 102 (R): CA 55.900 55.900 56.334 -0.434 RESID 102 (R): CB 30.700 30.700 30.891 -0.191 RESID 102 (R): H 8.390 8.390 8.831 -0.441 RESID 103 (G): N 110.400 110.400 108.682 1.718 RESID 103 (G): C 172.900 172.900 173.690 -0.790 RESID 103 (G): CA 45.000 45.000 44.953 0.047 RESID 103 (G): H 8.400 8.400 8.239 0.161 N HA C CA CB H RESID 6 (S): 1.627 -0.073 -1.476 0.887 -0.767 0.646 RESID 7 (A): 0.430 0.011 -1.077 -0.047 0.129 -0.455 RESID 8 (N): -0.390 0.466 -1.948 -4.070 0.718 0.208 RESID 9 (A): 4.802 0.400 -0.586 -1.183 0.272 0.225 RESID 10 (E): 3.470 0.028 -0.418 -0.572 -0.424 0.929 RESID 11 (D): 2.303 -0.098 0.946 0.764 -1.935 0.737 RESID 12 (A): 2.127 0.647 -0.493 -0.625 1.686 0.217 RESID 13 (Q): 0.420 0.145 -1.001 -1.675 -0.159 0.019 RESID 14 (E): 3.037 0.081 -0.581 -0.600 0.513 -0.077 RESID 15 (F): 2.761 0.165 -0.192 -0.784 0.236 0.782 RESID 16 (S): 1.644 0.444 -0.903 -1.079 0.957 0.604 RESID 17 (D): -0.158 0.043 1.695 0.672 -0.886 0.339 RESID 18 (V): 1.148 -0.314 0.153 2.175 -0.323 0.720 RESID 19 (E): 0.299 -0.243 0.233 0.667 -0.874 0.307 RESID 20 (R): -1.669 0.077 0.536 -0.712 -0.580 0.185 RESID 21 (A): 1.603 0.263 -0.633 0.262 -0.310 0.454 RESID 22 (I): -0.383 0.014 -0.770 0.207 -0.495 0.337 RESID 23 (E): 1.030 -0.087 -1.235 0.618 0.074 0.673 RESID 24 (T): 1.707 -0.163 0.520 0.188 -0.526 0.889 RESID 25 (L): 2.427 -0.018 -0.636 1.893 0.100 0.611 RESID 26 (I): -0.494 0.263 -0.612 -0.298 0.605 0.391 RESID 27 (K): 2.417 0.400 0.781 1.393 0.512 0.692 RESID 28 (N): 0.951 -0.142 -0.642 2.178 1.927 0.476 RESID 29 (F): -1.733 0.223 -1.105 0.195 -0.335 0.079 RESID 30 (H): -4.025 -0.239 -0.673 -0.252 -0.374 0.208 RESID 31 (Q): 1.878 -0.124 -0.326 1.000 -0.176 0.053 RESID 32 (Y): -1.115 -0.329 -0.156 1.736 -1.681 -0.096 RESID 33 (S): -0.703 -0.229 -0.324 -0.346 -0.432 -0.286 RESID 34 (V): 6.578 0.137 0.744 -0.429 1.383 0.741 RESID 35 (E): 0.327 0.004 -0.901 -0.430 0.313 0.362 RESID 36 (G): 2.620 ----- 0.036 0.287 ----- -0.015 RESID 37 (G): 1.419 ----- -0.636 0.315 ----- 0.860 RESID 38 (K): 2.875 0.564 -0.890 -1.842 1.431 -0.450 RESID 39 (E): 1.710 0.217 -0.952 -1.123 -0.631 0.534 RESID 40 (T): -1.628 0.381 0.248 -0.745 0.957 -0.557 RESID 41 (L): -0.374 0.367 1.124 0.286 -0.676 0.220 RESID 42 (T): 1.943 0.094 0.600 0.898 -1.561 0.979 RESID 43 (P): ----- -0.063 0.099 0.332 0.414 ----- RESID 44 (S): 0.556 -0.119 0.379 0.168 -0.238 -0.625 RESID 45 (E): 2.975 -0.164 0.580 1.483 -0.315 0.116 RESID 46 (L): -4.745 0.051 -0.770 -0.812 -0.792 -0.189 RESID 47 (R): 3.256 -0.236 0.547 1.145 -0.525 -0.146 RESID 48 (D): 1.436 -0.098 -1.263 0.215 -1.957 0.373 RESID 49 (L): 3.692 -0.717 0.835 0.984 0.040 -0.215 RESID 50 (V): -0.947 -0.068 0.579 -0.545 0.945 -0.050 RESID 51 (T): 1.381 -0.128 -0.195 1.047 0.124 0.707 RESID 52 (Q): -1.760 -0.134 1.270 0.217 -1.087 0.488 RESID 53 (Q): -4.054 0.325 0.311 -1.385 -2.698 0.370 RESID 54 (L): -0.474 0.347 2.174 1.345 -0.218 -0.040 RESID 55 (P): ----- 0.191 1.053 0.408 -0.723 ----- RESID 56 (H): -0.748 0.048 -0.215 0.414 -1.389 2.002 RESID 57 (L): -2.327 0.122 -0.343 -0.917 0.272 -0.232 RESID 58 (M): 1.342 -0.278 -1.539 1.503 0.360 0.068 RESID 59 (P): ----- -0.020 -0.531 0.685 -0.716 ----- RESID 60 (S): -2.010 0.316 -1.708 -2.801 0.210 -0.641 RESID 61 (N): 1.182 0.318 -0.973 -2.666 -0.284 -0.316 RESID 62 (C): 1.482 0.252 -0.208 -1.073 -0.855 0.466 RESID 63 (G): 1.085 ----- 0.099 0.860 ----- 0.342 RESID 64 (L): 2.889 -0.113 -0.008 1.303 0.910 -0.013 RESID 65 (E): -2.557 0.086 1.022 0.988 0.218 0.484 RESID 66 (E): -0.241 0.086 -0.498 0.174 -0.419 0.157 RESID 67 (K): 1.621 0.027 0.525 0.930 0.103 -0.076 RESID 68 (I): -1.612 -0.054 0.268 -0.254 -0.294 0.988 RESID 69 (A): 1.747 0.154 0.821 -0.376 -0.266 0.018 RESID 70 (N): -0.262 0.217 -0.654 -0.572 -0.696 0.155 RESID 71 (L): 3.215 -0.009 0.371 0.848 -0.031 0.162 RESID 72 (G): -1.203 ----- 0.537 0.797 ----- 0.350 RESID 73 (S): -0.514 -0.368 -0.544 -0.199 -0.799 -0.226 RESID 74 (C): -0.289 0.321 -0.195 -0.497 0.989 0.158 RESID 75 (N): 0.604 0.052 -0.675 -0.024 -0.467 0.764 RESID 76 (D): -1.063 0.158 -1.034 -1.526 -0.341 -0.370 RESID 77 (S): -0.772 -0.391 -1.036 0.923 -0.677 0.356 RESID 78 (K): 1.798 0.418 -0.880 -3.983 1.918 -0.333 RESID 79 (L): 6.600 0.203 -0.205 0.397 -3.493 1.139 RESID 80 (E): 3.326 0.239 -0.597 0.795 -1.181 0.232 RESID 81 (F): -0.422 -0.385 -0.057 0.843 -0.685 0.138 RESID 82 (R): -2.587 -0.089 -0.240 0.396 -0.589 -0.285 RESID 83 (S): 1.015 0.215 -1.009 -0.182 -0.288 -0.165 RESID 84 (F): -0.571 -0.134 -1.369 -1.076 -0.360 -0.332 RESID 85 (W): -0.039 -0.529 ----- -0.834 -0.647 1.067 RESID 86 (E): 1.871 0.122 0.141 -0.123 0.329 -0.362 RESID 87 (L): 0.195 -0.001 0.552 0.439 -0.808 0.125 RESID 88 (I): -4.441 0.122 -0.296 -2.246 -1.282 0.642 RESID 89 (G): 0.734 ----- 0.369 -1.563 ----- -0.539 RESID 90 (E): -1.085 -0.148 0.902 0.325 -0.623 -0.011 RESID 91 (A): 0.393 0.044 -1.052 -0.734 -0.325 -0.195 RESID 92 (A): -2.130 -0.555 -1.704 -0.574 -0.614 -0.391 RESID 93 (K): -3.916 -0.349 -0.117 -0.752 -0.410 -0.394 RESID 94 (S): -0.187 -0.031 0.863 -0.520 -0.882 -0.249 RESID 95 (V): 1.086 -0.349 2.172 1.157 -1.060 -0.152 RESID 96 (K): -1.066 -0.159 0.326 0.650 -0.156 0.404 RESID 97 (L): 4.065 0.226 -0.393 -1.215 -0.348 0.113 RESID 98 (E): 1.712 0.200 -1.029 -1.644 0.313 -0.326 RESID 99 (R): 2.915 0.081 -0.114 0.371 -1.331 0.446 RESID 100 (P): ----- -0.003 1.039 -0.195 0.254 ----- RESID 101 (V): -3.536 -0.274 0.576 0.251 -1.037 -0.045 RESID 102 (R): -3.803 -0.053 0.817 -0.434 -0.191 -0.441 RESID 103 (G): 1.718 ----- -0.790 0.047 ----- 0.161 DATA CS_STAT_INFO N RMS: 2.278 ppm Count: 95 Average Difference: -0.510 +/- 2.232 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 95 Average Difference: -0.002 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 98 Average Difference: 0.169 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 99 Average Difference: 0.074 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 93 Average Difference: 0.280 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 95 Average Difference: -0.189 +/- 0.465 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 120.860 3.240 RESID 5 (R): HA 4.050 4.050 4.282 -0.232 RESID 5 (R): C 173.800 173.800 175.284 -1.484 RESID 5 (R): CA 56.000 56.000 56.330 -0.330 RESID 5 (R): CB 30.700 30.700 30.014 0.686 RESID 5 (R): H 8.570 8.570 8.155 0.415 RESID 6 (S): N 117.500 117.500 112.968 4.532 RESID 6 (S): HA 4.510 4.510 4.240 0.270 RESID 6 (S): C 174.100 174.100 173.432 0.668 RESID 6 (S): CA 58.000 58.000 59.403 -1.403 RESID 6 (S): CB 63.700 63.700 62.894 0.806 RESID 6 (S): H 8.370 8.370 7.729 0.641 RESID 7 (A): N 125.900 125.900 125.710 0.190 RESID 7 (A): HA 4.400 4.400 4.392 0.008 RESID 7 (A): C 177.200 177.200 178.377 -1.177 RESID 7 (A): CA 52.600 52.600 52.624 -0.024 RESID 7 (A): CB 19.000 19.000 19.640 -0.640 RESID 7 (A): H 8.410 8.410 8.689 -0.279 RESID 8 (N): N 117.400 117.400 117.611 -0.211 RESID 8 (N): HA 4.770 4.770 4.641 0.129 RESID 8 (N): C 174.900 174.900 174.908 -0.008 RESID 8 (N): CA 52.900 52.900 54.278 -1.378 RESID 8 (N): CB 38.800 38.800 38.579 0.221 RESID 8 (N): H 8.360 8.360 8.678 -0.318 RESID 9 (A): N 124.400 124.400 122.662 1.738 RESID 9 (A): HA 4.350 4.350 4.672 -0.322 RESID 9 (A): C 177.800 177.800 177.178 0.622 RESID 9 (A): CA 52.700 52.700 51.277 1.423 RESID 9 (A): CB 18.900 18.900 18.934 -0.034 RESID 9 (A): H 8.270 8.270 8.165 0.105 RESID 10 (E): N 119.300 119.300 120.948 -1.648 RESID 10 (E): HA 4.310 4.310 4.010 0.300 RESID 10 (E): C 176.400 176.400 177.372 -0.972 RESID 10 (E): CA 56.900 56.900 59.230 -2.330 RESID 10 (E): CB 29.600 29.600 29.865 -0.265 RESID 10 (E): H 8.470 8.470 8.551 -0.081 RESID 11 (D): N 120.600 120.600 115.514 5.086 RESID 11 (D): HA 4.610 4.610 4.595 0.015 RESID 11 (D): C 176.100 176.100 174.623 1.477 RESID 11 (D): CA 54.300 54.300 54.034 0.266 RESID 11 (D): CB 40.800 40.800 41.888 -1.088 RESID 11 (D): H 8.200 8.200 8.159 0.041 RESID 12 (A): N 123.800 123.800 120.740 3.060 RESID 12 (A): HA 4.090 4.090 3.087 1.003 RESID 12 (A): C 177.800 177.800 176.373 1.427 RESID 12 (A): CA 52.500 52.500 52.593 -0.093 RESID 12 (A): CB 18.800 18.800 17.527 1.273 RESID 12 (A): H 8.070 8.070 7.676 0.394 RESID 13 (Q): N 118.500 118.500 117.702 0.798 RESID 13 (Q): HA 4.270 4.270 4.298 -0.028 RESID 13 (Q): C 175.700 175.700 176.240 -0.540 RESID 13 (Q): CA 55.900 55.900 56.694 -0.794 RESID 13 (Q): CB 29.100 29.100 29.343 -0.243 RESID 13 (Q): H 8.230 8.230 8.221 0.009 RESID 14 (E): N 120.600 120.600 118.446 2.154 RESID 14 (E): HA 4.300 4.300 4.414 -0.114 RESID 14 (E): C 175.800 175.800 176.454 -0.654 RESID 14 (E): CA 55.800 55.800 56.442 -0.642 RESID 14 (E): CB 29.900 29.900 30.030 -0.130 RESID 14 (E): H 8.100 8.100 8.257 -0.157 RESID 15 (F): N 121.100 121.100 119.280 1.820 RESID 15 (F): HA 4.880 4.880 4.711 0.169 RESID 15 (F): C 176.900 176.900 177.028 -0.128 RESID 15 (F): CA 55.300 55.300 55.476 -0.176 RESID 15 (F): CB 39.300 39.300 39.328 -0.028 RESID 15 (F): H 8.030 8.030 7.758 0.272 RESID 16 (S): N 119.400 119.400 117.002 2.398 RESID 16 (S): HA 4.850 4.850 4.426 0.424 RESID 16 (S): C 174.800 174.800 175.657 -0.857 RESID 16 (S): CA 57.000 57.000 58.555 -1.555 RESID 16 (S): CB 65.600 65.600 64.458 1.142 RESID 16 (S): H 9.530 9.530 8.432 1.098 RESID 17 (D): N 121.300 121.300 121.180 0.120 RESID 17 (D): HA 4.550 4.550 4.426 0.124 RESID 17 (D): C 179.700 179.700 178.186 1.514 RESID 17 (D): CA 58.000 58.000 58.227 -0.227 RESID 17 (D): CB 39.500 39.500 40.598 -1.098 RESID 17 (D): H 9.270 9.270 8.854 0.416 RESID 18 (V): N 120.600 120.600 119.554 1.046 RESID 18 (V): HA 3.680 3.680 3.893 -0.213 RESID 18 (V): C 176.900 176.900 177.029 -0.129 RESID 18 (V): CA 66.500 66.500 65.355 1.145 RESID 18 (V): CB 31.900 31.900 31.746 0.154 RESID 18 (V): H 8.230 8.230 7.691 0.539 RESID 19 (E): N 121.000 121.000 119.754 1.246 RESID 19 (E): HA 3.740 3.740 4.100 -0.360 RESID 19 (E): C 178.600 178.600 179.052 -0.452 RESID 19 (E): CA 60.000 60.000 59.679 0.321 RESID 19 (E): CB 28.700 28.700 29.697 -0.997 RESID 19 (E): H 8.180 8.180 7.923 0.257 RESID 20 (R): N 118.100 118.100 117.470 0.630 RESID 20 (R): HA 4.300 4.300 4.505 -0.205 RESID 20 (R): C 178.700 178.700 178.134 0.566 RESID 20 (R): CA 59.100 59.100 58.410 0.689 RESID 20 (R): CB 29.700 29.700 29.972 -0.272 RESID 20 (R): H 8.920 8.920 8.562 0.358 RESID 21 (A): N 123.800 123.800 124.484 -0.684 RESID 21 (A): HA 4.420 4.420 4.172 0.248 RESID 21 (A): C 179.300 179.300 179.645 -0.345 RESID 21 (A): CA 55.200 55.200 55.033 0.167 RESID 21 (A): CB 17.900 17.900 18.242 -0.342 RESID 21 (A): H 8.060 8.060 7.694 0.366 RESID 22 (I): N 118.200 118.200 118.510 -0.310 RESID 22 (I): HA 3.720 3.720 3.783 -0.063 RESID 22 (I): C 177.500 177.500 178.203 -0.703 RESID 22 (I): CA 66.000 66.000 65.762 0.238 RESID 22 (I): CB 37.400 37.400 37.686 -0.286 RESID 22 (I): H 8.010 8.010 7.726 0.284 RESID 23 (E): N 120.100 120.100 120.173 -0.073 RESID 23 (E): HA 3.960 3.960 4.122 -0.162 RESID 23 (E): C 178.000 178.000 179.173 -1.173 RESID 23 (E): CA 60.300 60.300 60.070 0.230 RESID 23 (E): CB 29.500 29.500 29.418 0.083 RESID 23 (E): H 8.450 8.450 7.892 0.558 RESID 24 (T): N 117.300 117.300 115.758 1.542 RESID 24 (T): HA 4.010 4.010 4.151 -0.141 RESID 24 (T): C 177.000 177.000 176.970 0.030 RESID 24 (T): CA 67.100 67.100 66.231 0.869 RESID 24 (T): CB 68.200 68.200 68.749 -0.549 RESID 24 (T): H 8.720 8.720 8.147 0.573 RESID 25 (L): N 123.400 123.400 121.219 2.181 RESID 25 (L): HA 4.280 4.280 4.314 -0.034 RESID 25 (L): C 178.200 178.200 178.745 -0.545 RESID 25 (L): CA 59.300 59.300 57.421 1.879 RESID 25 (L): CB 41.700 41.700 41.655 0.045 RESID 25 (L): H 8.150 8.150 7.497 0.653 RESID 26 (I): N 119.500 119.500 120.075 -0.575 RESID 26 (I): HA 4.000 4.000 3.830 0.170 RESID 26 (I): C 177.900 177.900 179.021 -1.121 RESID 26 (I): CA 64.100 64.100 63.693 0.407 RESID 26 (I): CB 37.300 37.300 36.830 0.470 RESID 26 (I): H 8.510 8.510 8.356 0.154 RESID 27 (K): N 120.500 120.500 119.131 1.369 RESID 27 (K): HA 4.150 4.150 4.119 0.031 RESID 27 (K): C 179.600 179.600 179.081 0.519 RESID 27 (K): CA 60.100 60.100 59.824 0.276 RESID 27 (K): CB 32.000 32.000 31.737 0.263 RESID 27 (K): H 9.000 9.000 8.772 0.228 RESID 28 (N): N 117.300 117.300 116.907 0.393 RESID 28 (N): HA 4.560 4.560 4.744 -0.184 RESID 28 (N): C 176.000 176.000 177.573 -1.573 RESID 28 (N): CA 57.700 57.700 55.920 1.780 RESID 28 (N): CB 40.300 40.300 38.677 1.623 RESID 28 (N): H 7.990 7.990 7.773 0.217 RESID 29 (F): N 119.100 119.100 121.513 -2.413 RESID 29 (F): HA 3.910 3.910 3.554 0.356 RESID 29 (F): C 176.200 176.200 176.909 -0.709 RESID 29 (F): CA 61.200 61.200 61.850 -0.650 RESID 29 (F): CB 38.600 38.600 38.544 0.056 RESID 29 (F): H 7.990 7.990 7.738 0.252 RESID 30 (H): N 114.700 114.700 115.039 -0.339 RESID 30 (H): HA 4.320 4.320 4.365 -0.045 RESID 30 (H): C 177.400 177.400 177.418 -0.018 RESID 30 (H): CA 58.500 58.500 59.453 -0.953 RESID 30 (H): CB 29.600 29.600 29.590 0.010 RESID 30 (H): H 8.180 8.180 7.931 0.249 RESID 31 (Q): N 118.500 118.500 118.522 -0.022 RESID 31 (Q): HA 4.080 4.080 4.076 0.004 RESID 31 (Q): C 176.600 176.600 177.144 -0.544 RESID 31 (Q): CA 57.800 57.800 58.387 -0.587 RESID 31 (Q): CB 28.400 28.400 28.965 -0.566 RESID 31 (Q): H 8.280 8.280 8.392 -0.112 RESID 32 (Y): N 115.700 115.700 117.360 -1.660 RESID 32 (Y): HA 4.210 4.210 4.453 -0.243 RESID 32 (Y): C 174.800 174.800 176.911 -2.111 RESID 32 (Y): CA 59.700 59.700 60.158 -0.458 RESID 32 (Y): CB 38.700 38.700 39.319 -0.619 RESID 32 (Y): H 7.410 7.410 7.727 -0.317 RESID 33 (S): N 114.000 114.000 117.561 -3.561 RESID 33 (S): HA 4.530 4.530 4.466 0.064 RESID 33 (S): C 175.000 175.000 174.336 0.664 RESID 33 (S): CA 57.200 57.200 58.930 -1.730 RESID 33 (S): CB 63.200 63.200 61.115 2.085 RESID 33 (S): H 7.260 7.260 7.959 -0.699 RESID 34 (V): N 126.600 126.600 119.597 7.003 RESID 34 (V): HA 4.010 4.010 3.979 0.031 RESID 34 (V): C 177.800 177.800 176.924 0.876 RESID 34 (V): CA 64.400 64.400 64.072 0.328 RESID 34 (V): CB 32.100 32.100 31.424 0.676 RESID 34 (V): H 8.490 8.490 7.900 0.590 RESID 35 (E): N 122.100 122.100 121.700 0.400 RESID 35 (E): HA 4.250 4.250 4.364 -0.114 RESID 35 (E): C 177.800 177.800 178.183 -0.383 RESID 35 (E): CA 57.500 57.500 58.238 -0.738 RESID 35 (E): CB 29.800 29.800 29.731 0.069 RESID 35 (E): H 8.980 8.980 8.396 0.584 RESID 36 (G): N 108.500 108.500 106.776 1.724 RESID 36 (G): C 175.000 175.000 174.468 0.532 RESID 36 (G): CA 45.300 45.300 44.305 0.995 RESID 36 (G): H 8.490 8.490 8.152 0.338 RESID 37 (G): N 108.700 108.700 107.430 1.270 RESID 37 (G): C 174.100 174.100 174.837 -0.737 RESID 37 (G): CA 45.800 45.800 45.709 0.091 RESID 37 (G): H 8.140 8.140 7.770 0.370 RESID 38 (K): N 118.000 118.000 113.017 4.983 RESID 38 (K): HA 4.470 4.470 3.824 0.646 RESID 38 (K): C 176.000 176.000 176.406 -0.406 RESID 38 (K): CA 56.100 56.100 58.173 -2.073 RESID 38 (K): CB 32.700 32.700 30.127 2.574 RESID 38 (K): H 8.050 8.050 8.401 -0.351 RESID 39 (E): N 118.100 118.100 116.124 1.976 RESID 39 (E): HA 4.560 4.560 4.722 -0.162 RESID 39 (E): C 175.600 175.600 175.716 -0.116 RESID 39 (E): CA 56.800 56.800 57.111 -0.311 RESID 39 (E): CB 30.200 30.200 32.053 -1.853 RESID 39 (E): H 8.630 8.630 8.034 0.596 RESID 40 (T): N 108.100 108.100 109.976 -1.876 RESID 40 (T): HA 5.160 5.160 5.277 -0.117 RESID 40 (T): C 173.400 173.400 172.884 0.516 RESID 40 (T): CA 59.300 59.300 59.952 -0.652 RESID 40 (T): CB 72.100 72.100 72.168 -0.068 RESID 40 (T): H 7.490 7.490 7.800 -0.310 RESID 41 (L): N 120.700 120.700 126.180 -5.480 RESID 41 (L): HA 5.040 5.040 4.574 0.466 RESID 41 (L): C 177.000 177.000 175.423 1.577 RESID 41 (L): CA 53.300 53.300 52.895 0.405 RESID 41 (L): CB 45.300 45.300 42.860 2.440 RESID 41 (L): H 8.660 8.660 8.390 0.270 RESID 42 (T): N 113.500 113.500 119.375 -5.875 RESID 42 (T): HA 5.000 5.000 4.844 0.156 RESID 42 (T): C 174.100 174.100 173.852 0.248 RESID 42 (T): CA 59.800 59.800 58.951 0.849 RESID 42 (T): CB 68.100 68.100 69.841 -1.741 RESID 42 (T): H 9.130 9.130 8.247 0.883 RESID 43 (P): HA 4.150 4.150 4.122 0.028 RESID 43 (P): C 178.600 178.600 178.490 0.110 RESID 43 (P): CA 66.200 66.200 66.009 0.191 RESID 43 (P): CB 31.700 31.700 31.692 0.008 RESID 44 (S): N 111.600 111.600 112.632 -1.032 RESID 44 (S): HA 4.170 4.170 4.196 -0.026 RESID 44 (S): C 176.200 176.200 176.238 -0.038 RESID 44 (S): CA 61.500 61.500 61.920 -0.420 RESID 44 (S): CB 62.200 62.200 63.087 -0.887 RESID 44 (S): H 8.090 8.090 7.947 0.143 RESID 45 (E): N 123.900 123.900 121.153 2.747 RESID 45 (E): HA 4.260 4.260 4.229 0.031 RESID 45 (E): C 179.000 179.000 178.529 0.471 RESID 45 (E): CA 59.100 59.100 58.316 0.784 RESID 45 (E): CB 29.700 29.700 28.990 0.710 RESID 45 (E): H 7.700 7.700 8.127 -0.427 RESID 46 (L): N 118.900 118.900 122.644 -3.744 RESID 46 (L): HA 4.080 4.080 3.961 0.119 RESID 46 (L): C 177.600 177.600 178.895 -1.295 RESID 46 (L): CA 57.300 57.300 58.197 -0.897 RESID 46 (L): CB 40.900 40.900 41.946 -1.046 RESID 46 (L): H 8.400 8.400 8.396 0.004 RESID 47 (R): N 119.300 119.300 117.899 1.401 RESID 47 (R): HA 3.770 3.770 3.907 -0.137 RESID 47 (R): C 178.900 178.900 178.588 0.312 RESID 47 (R): CA 60.000 60.000 59.875 0.125 RESID 47 (R): CB 29.000 29.000 29.959 -0.959 RESID 47 (R): H 8.260 8.260 8.260 -0.000 RESID 48 (D): N 122.300 122.300 120.142 2.158 RESID 48 (D): HA 4.430 4.430 4.502 -0.072 RESID 48 (D): C 176.700 176.700 178.550 -1.850 RESID 48 (D): CA 57.500 57.500 57.668 -0.168 RESID 48 (D): CB 39.400 39.400 41.175 -1.775 RESID 48 (D): H 8.160 8.160 7.832 0.328 RESID 49 (L): N 122.600 122.600 118.235 4.365 RESID 49 (L): HA 3.170 3.170 3.852 -0.682 RESID 49 (L): C 179.100 179.100 178.322 0.778 RESID 49 (L): CA 59.000 59.000 57.331 1.669 RESID 49 (L): CB 41.300 41.300 41.213 0.087 RESID 49 (L): H 7.980 7.980 8.097 -0.117 RESID 50 (V): N 118.200 118.200 120.598 -2.398 RESID 50 (V): HA 3.550 3.550 3.668 -0.118 RESID 50 (V): C 178.800 178.800 178.309 0.491 RESID 50 (V): CA 66.400 66.400 66.910 -0.510 RESID 50 (V): CB 31.500 31.500 30.846 0.654 RESID 50 (V): H 8.390 8.390 7.728 0.662 RESID 51 (T): N 115.000 115.000 113.716 1.284 RESID 51 (T): HA 3.990 3.990 4.117 -0.127 RESID 51 (T): C 176.000 176.000 176.001 -0.001 RESID 51 (T): CA 65.800 65.800 64.910 0.890 RESID 51 (T): CB 68.900 68.900 68.586 0.314 RESID 51 (T): H 8.480 8.480 7.609 0.871 RESID 52 (Q): N 116.400 116.400 118.734 -2.334 RESID 52 (Q): HA 4.250 4.250 4.293 -0.043 RESID 52 (Q): C 178.300 178.300 177.690 0.610 RESID 52 (Q): CA 57.800 57.800 57.750 0.050 RESID 52 (Q): CB 28.500 28.500 29.653 -1.153 RESID 52 (Q): H 8.180 8.180 7.575 0.605 RESID 53 (Q): N 112.100 112.100 115.117 -3.017 RESID 53 (Q): HA 4.850 4.850 4.491 0.359 RESID 53 (Q): C 176.900 176.900 176.401 0.499 RESID 53 (Q): CA 55.000 55.000 56.153 -1.153 RESID 53 (Q): CB 28.400 28.400 31.016 -2.616 RESID 53 (Q): H 8.490 8.490 8.001 0.489 RESID 54 (L): N 119.800 119.800 120.982 -1.182 RESID 54 (L): HA 5.250 5.250 4.886 0.364 RESID 54 (L): C 176.900 176.900 174.973 1.927 RESID 54 (L): CA 53.900 53.900 52.403 1.497 RESID 54 (L): CB 42.100 42.100 41.717 0.383 RESID 54 (L): H 7.920 7.920 7.882 0.038 RESID 55 (P): HA 4.470 4.470 4.259 0.211 RESID 55 (P): C 178.300 178.300 177.428 0.872 RESID 55 (P): CA 65.300 65.300 64.650 0.650 RESID 55 (P): CB 30.700 30.700 31.770 -1.070 RESID 56 (H): N 116.500 116.500 116.237 0.263 RESID 56 (H): HA 4.590 4.590 4.545 0.045 RESID 56 (H): C 176.300 176.300 176.112 0.188 RESID 56 (H): CA 57.800 57.800 57.721 0.079 RESID 56 (H): CB 28.300 28.300 29.532 -1.232 RESID 56 (H): H 9.770 9.770 8.164 1.606 RESID 57 (L): N 116.600 116.600 119.689 -3.089 RESID 57 (L): HA 4.330 4.330 4.422 -0.092 RESID 57 (L): C 176.400 176.400 176.083 0.317 RESID 57 (L): CA 55.400 55.400 55.688 -0.288 RESID 57 (L): CB 42.500 42.500 42.985 -0.485 RESID 57 (L): H 7.830 7.830 7.551 0.279 RESID 58 (M): N 118.000 118.000 119.235 -1.235 RESID 58 (M): HA 4.540 4.540 4.809 -0.269 RESID 58 (M): C 171.600 171.600 173.748 -2.148 RESID 58 (M): CA 53.500 53.500 52.700 0.800 RESID 58 (M): CB 32.700 32.700 33.756 -1.056 RESID 58 (M): H 7.970 7.970 7.577 0.393 RESID 59 (P): HA 4.450 4.450 4.487 -0.037 RESID 59 (P): C 177.400 177.400 176.360 1.040 RESID 59 (P): CA 63.100 63.100 62.260 0.840 RESID 59 (P): CB 31.900 31.900 32.636 -0.736 RESID 60 (S): N 114.900 114.900 117.176 -2.276 RESID 60 (S): HA 4.340 4.340 4.332 0.008 RESID 60 (S): C 174.700 174.700 176.125 -1.425 RESID 60 (S): CA 59.100 59.100 59.032 0.068 RESID 60 (S): CB 63.200 63.200 64.000 -0.800 RESID 60 (S): H 8.360 8.360 8.536 -0.176 RESID 61 (N): N 120.800 120.800 118.732 2.068 RESID 61 (N): HA 4.810 4.810 4.441 0.369 RESID 61 (N): C 175.500 175.500 174.361 1.139 RESID 61 (N): CA 53.000 53.000 55.282 -2.282 RESID 61 (N): CB 37.900 37.900 37.276 0.624 RESID 61 (N): H 7.990 7.990 9.059 -1.069 RESID 62 (C): N 117.800 117.800 116.772 1.028 RESID 62 (C): HA 4.590 4.590 4.656 -0.066 RESID 62 (C): C 175.300 175.300 175.632 -0.332 RESID 62 (C): CA 59.200 59.200 59.234 -0.034 RESID 62 (C): CB 27.400 27.400 30.307 -2.907 RESID 62 (C): H 8.260 8.260 7.906 0.354 RESID 63 (G): N 111.300 111.300 108.736 2.564 RESID 63 (G): C 175.600 175.600 175.297 0.303 RESID 63 (G): CA 46.300 46.300 47.538 -1.238 RESID 63 (G): H 8.520 8.520 8.572 -0.052 RESID 64 (L): N 122.400 122.400 117.781 4.619 RESID 64 (L): HA 4.050 4.050 4.616 -0.566 RESID 64 (L): C 177.900 177.900 177.982 -0.082 RESID 64 (L): CA 57.600 57.600 56.257 1.343 RESID 64 (L): CB 42.000 42.000 41.708 0.292 RESID 64 (L): H 7.910 7.910 7.480 0.430 RESID 65 (E): N 117.900 117.900 119.385 -1.485 RESID 65 (E): HA 3.910 3.910 4.110 -0.200 RESID 65 (E): C 179.100 179.100 178.147 0.953 RESID 65 (E): CA 60.000 60.000 58.369 1.631 RESID 65 (E): CB 28.400 28.400 29.504 -1.104 RESID 65 (E): H 8.660 8.660 7.634 1.026 RESID 66 (E): N 120.000 120.000 119.700 0.300 RESID 66 (E): HA 4.120 4.120 4.014 0.106 RESID 66 (E): C 178.200 178.200 178.582 -0.382 RESID 66 (E): CA 59.100 59.100 59.288 -0.188 RESID 66 (E): CB 29.100 29.100 28.957 0.143 RESID 66 (E): H 8.220 8.220 8.046 0.174 RESID 67 (K): N 119.300 119.300 119.004 0.296 RESID 67 (K): HA 4.140 4.140 4.105 0.035 RESID 67 (K): C 179.400 179.400 178.670 0.730 RESID 67 (K): CA 58.900 58.900 58.375 0.525 RESID 67 (K): CB 32.100 32.100 31.483 0.617 RESID 67 (K): H 7.780 7.780 8.218 -0.438 RESID 68 (I): N 118.400 118.400 119.388 -0.988 RESID 68 (I): HA 3.720 3.720 3.757 -0.037 RESID 68 (I): C 177.800 177.800 176.898 0.902 RESID 68 (I): CA 64.500 64.500 64.243 0.257 RESID 68 (I): CB 37.300 37.300 37.715 -0.415 RESID 68 (I): H 8.230 8.230 7.373 0.857 RESID 69 (A): N 122.900 122.900 120.074 2.826 RESID 69 (A): HA 4.220 4.220 4.159 0.061 RESID 69 (A): C 179.600 179.600 180.170 -0.570 RESID 69 (A): CA 54.400 54.400 54.687 -0.287 RESID 69 (A): CB 17.900 17.900 18.741 -0.841 RESID 69 (A): H 8.070 8.070 7.886 0.184 RESID 70 (N): N 115.400 115.400 118.536 -3.136 RESID 70 (N): HA 4.870 4.870 4.582 0.288 RESID 70 (N): C 176.500 176.500 177.958 -1.458 RESID 70 (N): CA 54.300 54.300 55.271 -0.971 RESID 70 (N): CB 38.700 38.700 38.434 0.265 RESID 70 (N): H 7.880 7.880 8.124 -0.244 RESID 71 (L): N 120.600 120.600 116.967 3.633 RESID 71 (L): HA 4.330 4.330 4.290 0.040 RESID 71 (L): C 178.300 178.300 177.737 0.563 RESID 71 (L): CA 56.300 56.300 56.888 -0.588 RESID 71 (L): CB 42.300 42.300 40.601 1.699 RESID 71 (L): H 7.820 7.820 7.987 -0.167 RESID 72 (G): N 106.800 106.800 104.740 2.060 RESID 72 (G): C 174.400 174.400 175.154 -0.754 RESID 72 (G): CA 45.700 45.700 44.739 0.961 RESID 72 (G): H 8.240 8.240 7.603 0.637 RESID 73 (S): N 115.600 115.600 116.634 -1.034 RESID 73 (S): HA 4.570 4.570 4.268 0.302 RESID 73 (S): C 175.000 175.000 175.688 -0.688 RESID 73 (S): CA 58.900 58.900 60.958 -2.058 RESID 73 (S): CB 63.600 63.600 63.427 0.173 RESID 73 (S): H 8.220 8.220 7.814 0.406 RESID 74 (C): N 119.300 119.300 117.908 1.392 RESID 74 (C): HA 4.650 4.650 4.645 0.005 RESID 74 (C): C 174.500 174.500 174.467 0.033 RESID 74 (C): CA 58.700 58.700 58.753 -0.053 RESID 74 (C): CB 27.700 27.700 28.946 -1.246 RESID 74 (C): H 8.260 8.260 8.208 0.052 RESID 75 (N): N 120.000 120.000 119.716 0.284 RESID 75 (N): HA 4.840 4.840 4.870 -0.030 RESID 75 (N): C 174.700 174.700 173.904 0.796 RESID 75 (N): CA 53.800 53.800 52.765 1.035 RESID 75 (N): CB 38.900 38.900 41.169 -2.269 RESID 75 (N): H 8.430 8.430 7.992 0.438 RESID 76 (D): N 119.200 119.200 121.361 -2.161 RESID 76 (D): HA 4.670 4.670 4.784 -0.114 RESID 76 (D): C 175.500 175.500 176.271 -0.771 RESID 76 (D): CA 54.400 54.400 54.873 -0.473 RESID 76 (D): CB 40.600 40.600 41.842 -1.242 RESID 76 (D): H 8.300 8.300 8.709 -0.409 RESID 77 (S): N 112.800 112.800 116.033 -3.233 RESID 77 (S): HA 4.260 4.260 4.681 -0.421 RESID 77 (S): C 173.300 173.300 174.529 -1.229 RESID 77 (S): CA 59.000 59.000 57.807 1.193 RESID 77 (S): CB 63.100 63.100 63.648 -0.548 RESID 77 (S): H 8.220 8.220 8.034 0.186 RESID 78 (K): N 120.600 120.600 118.310 2.290 RESID 78 (K): HA 4.560 4.560 4.001 0.559 RESID 78 (K): C 175.300 175.300 176.210 -0.910 RESID 78 (K): CA 55.600 55.600 56.971 -1.371 RESID 78 (K): CB 33.300 33.300 31.484 1.816 RESID 78 (K): H 7.930 7.930 7.585 0.345 RESID 79 (L): N 123.700 123.700 122.670 1.030 RESID 79 (L): HA 4.780 4.780 4.418 0.362 RESID 79 (L): C 176.100 176.100 177.392 -1.292 RESID 79 (L): CA 54.200 54.200 54.874 -0.674 RESID 79 (L): CB 42.000 42.000 42.312 -0.312 RESID 79 (L): H 9.020 9.020 8.169 0.851 RESID 80 (E): N 121.200 121.200 123.070 -1.870 RESID 80 (E): HA 4.900 4.900 4.383 0.517 RESID 80 (E): C 177.100 177.100 178.163 -1.063 RESID 80 (E): CA 55.200 55.200 57.208 -2.008 RESID 80 (E): CB 31.600 31.600 30.352 1.248 RESID 80 (E): H 8.630 8.630 8.520 0.110 RESID 81 (F): N 123.500 123.500 123.729 -0.229 RESID 81 (F): HA 3.530 3.530 3.157 0.373 RESID 81 (F): C 177.000 177.000 176.473 0.527 RESID 81 (F): CA 62.300 62.300 62.582 -0.282 RESID 81 (F): CB 38.500 38.500 39.144 -0.644 RESID 81 (F): H 9.360 9.360 8.993 0.367 RESID 82 (R): N 116.500 116.500 116.369 0.131 RESID 82 (R): HA 4.040 4.040 3.926 0.114 RESID 82 (R): C 178.000 178.000 177.785 0.215 RESID 82 (R): CA 59.200 59.200 58.381 0.819 RESID 82 (R): CB 29.200 29.200 29.260 -0.060 RESID 82 (R): H 8.940 8.940 8.539 0.401 RESID 83 (S): N 115.700 115.700 116.296 -0.596 RESID 83 (S): HA 4.510 4.510 4.405 0.105 RESID 83 (S): C 175.800 175.800 175.963 -0.163 RESID 83 (S): CA 61.700 61.700 60.295 1.405 RESID 83 (S): CB 62.700 62.700 63.567 -0.867 RESID 83 (S): H 7.610 7.610 7.937 -0.327 RESID 84 (F): N 122.200 122.200 123.407 -1.207 RESID 84 (F): HA 4.220 4.220 4.197 0.023 RESID 84 (F): C 175.000 175.000 176.156 -1.156 RESID 84 (F): CA 60.000 60.000 61.529 -1.530 RESID 84 (F): CB 39.200 39.200 39.401 -0.202 RESID 84 (F): H 7.490 7.490 7.736 -0.246 RESID 85 (W): N 120.700 120.700 119.649 1.051 RESID 85 (W): HA 3.760 3.760 4.157 -0.397 RESID 85 (W): CA 59.800 59.800 60.498 -0.698 RESID 85 (W): CB 29.200 29.200 29.588 -0.388 RESID 85 (W): H 8.770 8.770 7.865 0.905 RESID 86 (E): N 119.100 119.100 116.972 2.128 RESID 86 (E): HA 4.080 4.080 3.961 0.119 RESID 86 (E): C 179.100 179.100 178.789 0.311 RESID 86 (E): CA 59.300 59.300 59.117 0.182 RESID 86 (E): CB 29.500 29.500 29.068 0.432 RESID 86 (E): H 8.150 8.150 8.128 0.022 RESID 87 (L): N 120.800 120.800 119.472 1.328 RESID 87 (L): HA 4.050 4.050 4.084 -0.034 RESID 87 (L): C 178.900 178.900 178.659 0.241 RESID 87 (L): CA 57.900 57.900 56.773 1.127 RESID 87 (L): CB 41.300 41.300 42.141 -0.841 RESID 87 (L): H 7.600 7.600 7.318 0.282 RESID 88 (I): N 115.200 115.200 119.705 -4.505 RESID 88 (I): HA 3.580 3.580 3.372 0.208 RESID 88 (I): C 177.300 177.300 177.651 -0.351 RESID 88 (I): CA 63.000 63.000 64.931 -1.931 RESID 88 (I): CB 35.600 35.600 36.693 -1.093 RESID 88 (I): H 7.960 7.960 7.620 0.340 RESID 89 (G): N 108.100 108.100 107.238 0.862 RESID 89 (G): C 175.700 175.700 175.435 0.265 RESID 89 (G): CA 45.400 45.400 47.210 -1.810 RESID 89 (G): H 7.620 7.620 8.075 -0.455 RESID 90 (E): N 120.000 120.000 121.517 -1.517 RESID 90 (E): HA 3.960 3.960 4.115 -0.155 RESID 90 (E): C 179.100 179.100 178.756 0.344 RESID 90 (E): CA 58.200 58.200 58.251 -0.051 RESID 90 (E): CB 28.800 28.800 29.228 -0.428 RESID 90 (E): H 7.410 7.410 7.311 0.099 RESID 91 (A): N 122.400 122.400 122.951 -0.551 RESID 91 (A): HA 4.020 4.020 3.984 0.036 RESID 91 (A): C 178.700 178.700 178.875 -0.175 RESID 91 (A): CA 54.000 54.000 54.731 -0.731 RESID 91 (A): CB 18.000 18.000 18.306 -0.306 RESID 91 (A): H 7.610 7.610 7.433 0.177 RESID 92 (A): N 118.000 118.000 117.285 0.715 RESID 92 (A): HA 3.670 3.670 4.425 -0.755 RESID 92 (A): C 177.900 177.900 177.948 -0.048 RESID 92 (A): CA 53.900 53.900 53.041 0.859 RESID 92 (A): CB 17.900 17.900 18.474 -0.574 RESID 92 (A): H 7.740 7.740 7.786 -0.046 RESID 93 (K): N 114.600 114.600 117.470 -2.870 RESID 93 (K): HA 3.770 3.770 4.228 -0.458 RESID 93 (K): C 177.000 177.000 177.846 -0.846 RESID 93 (K): CA 57.500 57.500 57.839 -0.339 RESID 93 (K): CB 31.800 31.800 32.246 -0.446 RESID 93 (K): H 7.200 7.200 7.487 -0.287 RESID 94 (S): N 113.000 113.000 113.256 -0.256 RESID 94 (S): HA 4.450 4.450 4.498 -0.048 RESID 94 (S): C 174.500 174.500 174.995 -0.495 RESID 94 (S): CA 58.800 58.800 59.490 -0.690 RESID 94 (S): CB 63.900 63.900 65.491 -1.591 RESID 94 (S): H 7.530 7.530 7.888 -0.358 RESID 95 (V): N 122.100 122.100 122.255 -0.155 RESID 95 (V): HA 3.940 3.940 4.262 -0.322 RESID 95 (V): C 175.400 175.400 173.876 1.524 RESID 95 (V): CA 63.200 63.200 61.252 1.948 RESID 95 (V): CB 31.500 31.500 32.067 -0.567 RESID 95 (V): H 7.440 7.440 7.829 -0.389 RESID 96 (K): N 126.300 126.300 126.555 -0.255 RESID 96 (K): HA 4.400 4.400 4.549 -0.149 RESID 96 (K): C 176.000 176.000 175.053 0.947 RESID 96 (K): CA 55.500 55.500 55.017 0.483 RESID 96 (K): CB 32.500 32.500 34.912 -2.412 RESID 96 (K): H 8.470 8.470 8.386 0.084 RESID 97 (L): N 123.400 123.400 123.696 -0.296 RESID 97 (L): HA 4.410 4.410 4.479 -0.069 RESID 97 (L): C 176.700 176.700 176.628 0.072 RESID 97 (L): CA 54.400 54.400 54.980 -0.580 RESID 97 (L): CB 42.300 42.300 42.456 -0.156 RESID 97 (L): H 8.140 8.140 8.340 -0.200 RESID 98 (E): N 121.400 121.400 123.803 -2.403 RESID 98 (E): HA 4.340 4.340 4.403 -0.063 RESID 98 (E): C 175.900 175.900 175.680 0.220 RESID 98 (E): CA 56.200 56.200 56.605 -0.405 RESID 98 (E): CB 30.100 30.100 30.297 -0.196 RESID 98 (E): H 8.320 8.320 8.557 -0.237 RESID 99 (R): N 122.800 122.800 123.122 -0.322 RESID 99 (R): HA 4.810 4.810 4.674 0.136 RESID 99 (R): C 173.900 173.900 173.829 0.071 RESID 99 (R): CA 53.600 53.600 53.425 0.175 RESID 99 (R): CB 29.900 29.900 31.293 -1.393 RESID 99 (R): H 8.280 8.280 8.412 -0.132 RESID 100 (P): HA 4.520 4.520 4.442 0.078 RESID 100 (P): C 176.700 176.700 176.083 0.617 RESID 100 (P): CA 62.800 62.800 63.107 -0.307 RESID 100 (P): CB 31.700 31.700 31.668 0.032 RESID 101 (V): N 120.500 120.500 122.709 -2.209 RESID 101 (V): HA 4.130 4.130 4.360 -0.230 RESID 101 (V): C 176.000 176.000 174.696 1.304 RESID 101 (V): CA 62.100 62.100 61.337 0.763 RESID 101 (V): CB 32.200 32.200 34.644 -2.444 RESID 101 (V): H 8.230 8.230 8.289 -0.059 RESID 102 (R): N 124.600 124.600 125.726 -1.126 RESID 102 (R): HA 4.420 4.420 4.599 -0.179 RESID 102 (R): C 176.400 176.400 175.481 0.919 RESID 102 (R): CA 55.900 55.900 55.393 0.507 RESID 102 (R): CB 30.700 30.700 31.439 -0.739 RESID 102 (R): H 8.390 8.390 8.586 -0.196 RESID 103 (G): N 110.400 110.400 110.757 -0.357 RESID 103 (G): C 172.900 172.900 173.296 -0.396 RESID 103 (G): CA 45.000 45.000 44.195 0.805 RESID 103 (G): H 8.400 8.400 8.470 -0.070 N HA C CA CB H RESID 6 (S): 4.532 0.270 0.668 -1.403 0.806 0.641 RESID 7 (A): 0.190 0.008 -1.177 -0.024 -0.640 -0.279 RESID 8 (N): -0.211 0.129 -0.008 -1.378 0.221 -0.318 RESID 9 (A): 1.738 -0.322 0.622 1.423 -0.034 0.105 RESID 10 (E): -1.648 0.300 -0.972 -2.330 -0.265 -0.081 RESID 11 (D): 5.086 0.015 1.477 0.266 -1.088 0.041 RESID 12 (A): 3.060 1.003 1.427 -0.093 1.273 0.394 RESID 13 (Q): 0.798 -0.028 -0.540 -0.794 -0.243 0.009 RESID 14 (E): 2.154 -0.114 -0.654 -0.642 -0.130 -0.157 RESID 15 (F): 1.820 0.169 -0.128 -0.176 -0.028 0.272 RESID 16 (S): 2.398 0.424 -0.857 -1.555 1.142 1.098 RESID 17 (D): 0.120 0.124 1.514 -0.227 -1.098 0.416 RESID 18 (V): 1.046 -0.213 -0.129 1.145 0.154 0.539 RESID 19 (E): 1.246 -0.360 -0.452 0.321 -0.997 0.257 RESID 20 (R): 0.630 -0.205 0.566 0.689 -0.272 0.358 RESID 21 (A): -0.684 0.248 -0.345 0.167 -0.342 0.366 RESID 22 (I): -0.310 -0.063 -0.703 0.238 -0.286 0.284 RESID 23 (E): -0.073 -0.162 -1.173 0.230 0.083 0.558 RESID 24 (T): 1.542 -0.141 0.030 0.869 -0.549 0.573 RESID 25 (L): 2.181 -0.034 -0.545 1.879 0.045 0.653 RESID 26 (I): -0.575 0.170 -1.121 0.407 0.470 0.154 RESID 27 (K): 1.369 0.031 0.519 0.276 0.263 0.228 RESID 28 (N): 0.393 -0.184 -1.573 1.780 1.623 0.217 RESID 29 (F): -2.413 0.356 -0.709 -0.650 0.056 0.252 RESID 30 (H): -0.339 -0.045 -0.018 -0.953 0.010 0.249 RESID 31 (Q): -0.022 0.004 -0.544 -0.587 -0.566 -0.112 RESID 32 (Y): -1.660 -0.243 -2.111 -0.458 -0.619 -0.317 RESID 33 (S): -3.561 0.064 0.664 -1.730 2.085 -0.699 RESID 34 (V): 7.003 0.031 0.876 0.328 0.676 0.590 RESID 35 (E): 0.400 -0.114 -0.383 -0.738 0.069 0.584 RESID 36 (G): 1.724 ----- 0.532 0.995 ----- 0.338 RESID 37 (G): 1.270 ----- -0.737 0.091 ----- 0.370 RESID 38 (K): 4.983 0.646 -0.406 -2.073 2.574 -0.351 RESID 39 (E): 1.976 -0.162 -0.116 -0.311 -1.853 0.596 RESID 40 (T): -1.876 -0.117 0.516 -0.652 -0.068 -0.310 RESID 41 (L): -5.480 0.466 1.577 0.405 2.440 0.270 RESID 42 (T): -5.875 0.156 0.248 0.849 -1.741 0.883 RESID 43 (P): ----- 0.028 0.110 0.191 0.008 ----- RESID 44 (S): -1.032 -0.026 -0.038 -0.420 -0.887 0.143 RESID 45 (E): 2.747 0.031 0.471 0.784 0.710 -0.427 RESID 46 (L): -3.744 0.119 -1.295 -0.897 -1.046 0.004 RESID 47 (R): 1.401 -0.137 0.312 0.125 -0.959 -0.000 RESID 48 (D): 2.158 -0.072 -1.850 -0.168 -1.775 0.328 RESID 49 (L): 4.365 -0.682 0.778 1.669 0.087 -0.117 RESID 50 (V): -2.398 -0.118 0.491 -0.510 0.654 0.662 RESID 51 (T): 1.284 -0.127 -0.001 0.890 0.314 0.871 RESID 52 (Q): -2.334 -0.043 0.610 0.050 -1.153 0.605 RESID 53 (Q): -3.017 0.359 0.499 -1.153 -2.616 0.489 RESID 54 (L): -1.182 0.364 1.927 1.497 0.383 0.038 RESID 55 (P): ----- 0.211 0.872 0.650 -1.070 ----- RESID 56 (H): 0.263 0.045 0.188 0.079 -1.232 1.606 RESID 57 (L): -3.089 -0.092 0.317 -0.288 -0.485 0.279 RESID 58 (M): -1.235 -0.269 -2.148 0.800 -1.056 0.393 RESID 59 (P): ----- -0.037 1.040 0.840 -0.736 ----- RESID 60 (S): -2.276 0.008 -1.425 0.068 -0.800 -0.176 RESID 61 (N): 2.068 0.369 1.139 -2.282 0.624 -1.069 RESID 62 (C): 1.028 -0.066 -0.332 -0.034 -2.907 0.354 RESID 63 (G): 2.564 ----- 0.303 -1.238 ----- -0.052 RESID 64 (L): 4.619 -0.566 -0.082 1.343 0.292 0.430 RESID 65 (E): -1.485 -0.200 0.953 1.631 -1.104 1.026 RESID 66 (E): 0.300 0.106 -0.382 -0.188 0.143 0.174 RESID 67 (K): 0.296 0.035 0.730 0.525 0.617 -0.438 RESID 68 (I): -0.988 -0.037 0.902 0.257 -0.415 0.857 RESID 69 (A): 2.826 0.061 -0.570 -0.287 -0.841 0.184 RESID 70 (N): -3.136 0.288 -1.458 -0.971 0.265 -0.244 RESID 71 (L): 3.633 0.040 0.563 -0.588 1.699 -0.167 RESID 72 (G): 2.060 ----- -0.754 0.961 ----- 0.637 RESID 73 (S): -1.034 0.302 -0.688 -2.058 0.173 0.406 RESID 74 (C): 1.392 0.005 0.033 -0.053 -1.246 0.052 RESID 75 (N): 0.284 -0.030 0.796 1.035 -2.269 0.438 RESID 76 (D): -2.161 -0.114 -0.771 -0.473 -1.242 -0.409 RESID 77 (S): -3.233 -0.421 -1.229 1.193 -0.548 0.186 RESID 78 (K): 2.290 0.559 -0.910 -1.371 1.816 0.345 RESID 79 (L): 1.030 0.362 -1.292 -0.674 -0.312 0.851 RESID 80 (E): -1.870 0.517 -1.063 -2.008 1.248 0.110 RESID 81 (F): -0.229 0.373 0.527 -0.282 -0.644 0.367 RESID 82 (R): 0.131 0.114 0.215 0.819 -0.060 0.401 RESID 83 (S): -0.596 0.105 -0.163 1.405 -0.867 -0.327 RESID 84 (F): -1.207 0.023 -1.156 -1.530 -0.202 -0.246 RESID 85 (W): 1.051 -0.397 ----- -0.698 -0.388 0.905 RESID 86 (E): 2.128 0.119 0.311 0.182 0.432 0.022 RESID 87 (L): 1.328 -0.034 0.241 1.127 -0.841 0.282 RESID 88 (I): -4.505 0.208 -0.351 -1.931 -1.093 0.340 RESID 89 (G): 0.862 ----- 0.265 -1.810 ----- -0.455 RESID 90 (E): -1.517 -0.155 0.344 -0.051 -0.428 0.099 RESID 91 (A): -0.551 0.036 -0.175 -0.731 -0.306 0.177 RESID 92 (A): 0.715 -0.755 -0.048 0.859 -0.574 -0.046 RESID 93 (K): -2.870 -0.458 -0.846 -0.339 -0.446 -0.287 RESID 94 (S): -0.256 -0.048 -0.495 -0.690 -1.591 -0.358 RESID 95 (V): -0.155 -0.322 1.524 1.948 -0.567 -0.389 RESID 96 (K): -0.255 -0.149 0.947 0.483 -2.412 0.084 RESID 97 (L): -0.296 -0.069 0.072 -0.580 -0.156 -0.200 RESID 98 (E): -2.403 -0.063 0.220 -0.405 -0.196 -0.237 RESID 99 (R): -0.322 0.136 0.071 0.175 -1.393 -0.132 RESID 100 (P): ----- 0.078 0.617 -0.307 0.032 ----- RESID 101 (V): -2.209 -0.230 1.304 0.763 -2.444 -0.059 RESID 102 (R): -1.126 -0.179 0.919 0.507 -0.739 -0.196 RESID 103 (G): -0.357 ----- -0.396 0.805 ----- -0.070 DATA CS_STAT_INFO N RMS: 2.325 ppm Count: 95 Average Difference: -0.168 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 95 Average Difference: 0.009 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 98 Average Difference: 0.051 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 99 Average Difference: 0.062 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 93 Average Difference: 0.287 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 95 Average Difference: -0.180 +/- 0.425 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 119.921 4.179 RESID 5 (R): HA 4.050 4.050 4.193 -0.143 RESID 5 (R): C 173.800 173.800 175.668 -1.868 RESID 5 (R): CA 56.000 56.000 56.997 -0.997 RESID 5 (R): CB 30.700 30.700 29.731 0.969 RESID 5 (R): H 8.570 8.570 8.044 0.526 RESID 6 (S): N 117.500 117.500 115.906 1.594 RESID 6 (S): HA 4.510 4.510 4.492 0.018 RESID 6 (S): C 174.100 174.100 175.701 -1.601 RESID 6 (S): CA 58.000 58.000 57.783 0.217 RESID 6 (S): CB 63.700 63.700 64.122 -0.422 RESID 6 (S): H 8.370 8.370 8.311 0.059 RESID 7 (A): N 125.900 125.900 123.356 2.544 RESID 7 (A): HA 4.400 4.400 4.290 0.110 RESID 7 (A): C 177.200 177.200 177.007 0.193 RESID 7 (A): CA 52.600 52.600 51.697 0.903 RESID 7 (A): CB 19.000 19.000 18.746 0.254 RESID 7 (A): H 8.410 8.410 8.677 -0.267 RESID 8 (N): N 117.400 117.400 117.894 -0.494 RESID 8 (N): HA 4.770 4.770 4.405 0.365 RESID 8 (N): C 174.900 174.900 176.364 -1.464 RESID 8 (N): CA 52.900 52.900 54.149 -1.249 RESID 8 (N): CB 38.800 38.800 38.782 0.018 RESID 8 (N): H 8.360 8.360 7.490 0.870 RESID 9 (A): N 124.400 124.400 126.635 -2.235 RESID 9 (A): HA 4.350 4.350 3.893 0.457 RESID 9 (A): C 177.800 177.800 176.891 0.909 RESID 9 (A): CA 52.700 52.700 53.623 -0.923 RESID 9 (A): CB 18.900 18.900 17.985 0.915 RESID 9 (A): H 8.270 8.270 9.012 -0.742 RESID 10 (E): N 119.300 119.300 116.616 2.684 RESID 10 (E): HA 4.310 4.310 4.343 -0.033 RESID 10 (E): C 176.400 176.400 177.133 -0.733 RESID 10 (E): CA 56.900 56.900 57.502 -0.602 RESID 10 (E): CB 29.600 29.600 30.894 -1.294 RESID 10 (E): H 8.470 8.470 7.974 0.496 RESID 11 (D): N 120.600 120.600 119.733 0.867 RESID 11 (D): HA 4.610 4.610 4.523 0.087 RESID 11 (D): C 176.100 176.100 175.652 0.448 RESID 11 (D): CA 54.300 54.300 54.878 -0.578 RESID 11 (D): CB 40.800 40.800 41.225 -0.425 RESID 11 (D): H 8.200 8.200 8.386 -0.186 RESID 12 (A): N 123.800 123.800 121.440 2.360 RESID 12 (A): HA 4.090 4.090 4.039 0.051 RESID 12 (A): C 177.800 177.800 176.365 1.435 RESID 12 (A): CA 52.500 52.500 52.986 -0.486 RESID 12 (A): CB 18.800 18.800 16.895 1.905 RESID 12 (A): H 8.070 8.070 8.103 -0.033 RESID 13 (Q): N 118.500 118.500 113.430 5.070 RESID 13 (Q): HA 4.270 4.270 4.481 -0.211 RESID 13 (Q): C 175.700 175.700 177.090 -1.390 RESID 13 (Q): CA 55.900 55.900 55.765 0.135 RESID 13 (Q): CB 29.100 29.100 30.796 -1.696 RESID 13 (Q): H 8.230 8.230 8.468 -0.238 RESID 14 (E): N 120.600 120.600 119.813 0.787 RESID 14 (E): HA 4.300 4.300 4.151 0.149 RESID 14 (E): C 175.800 175.800 176.805 -1.005 RESID 14 (E): CA 55.800 55.800 58.458 -2.658 RESID 14 (E): CB 29.900 29.900 29.877 0.023 RESID 14 (E): H 8.100 8.100 7.988 0.112 RESID 15 (F): N 121.100 121.100 118.220 2.880 RESID 15 (F): HA 4.880 4.880 4.683 0.197 RESID 15 (F): C 176.900 176.900 176.036 0.864 RESID 15 (F): CA 55.300 55.300 55.668 -0.368 RESID 15 (F): CB 39.300 39.300 40.104 -0.804 RESID 15 (F): H 8.030 8.030 7.500 0.530 RESID 16 (S): N 119.400 119.400 116.426 2.974 RESID 16 (S): HA 4.850 4.850 4.487 0.363 RESID 16 (S): C 174.800 174.800 175.601 -0.801 RESID 16 (S): CA 57.000 57.000 58.141 -1.141 RESID 16 (S): CB 65.600 65.600 64.595 1.005 RESID 16 (S): H 9.530 9.530 9.245 0.285 RESID 17 (D): N 121.300 121.300 121.488 -0.188 RESID 17 (D): HA 4.550 4.550 4.445 0.105 RESID 17 (D): C 179.700 179.700 177.570 2.130 RESID 17 (D): CA 58.000 58.000 57.979 0.021 RESID 17 (D): CB 39.500 39.500 40.484 -0.984 RESID 17 (D): H 9.270 9.270 8.920 0.350 RESID 18 (V): N 120.600 120.600 117.938 2.662 RESID 18 (V): HA 3.680 3.680 4.040 -0.360 RESID 18 (V): C 176.900 176.900 177.015 -0.115 RESID 18 (V): CA 66.500 66.500 64.274 2.226 RESID 18 (V): CB 31.900 31.900 32.124 -0.224 RESID 18 (V): H 8.230 8.230 7.968 0.262 RESID 19 (E): N 121.000 121.000 120.583 0.417 RESID 19 (E): HA 3.740 3.740 4.170 -0.430 RESID 19 (E): C 178.600 178.600 178.843 -0.243 RESID 19 (E): CA 60.000 60.000 59.490 0.510 RESID 19 (E): CB 28.700 28.700 29.786 -1.086 RESID 19 (E): H 8.180 8.180 7.920 0.260 RESID 20 (R): N 118.100 118.100 117.952 0.148 RESID 20 (R): HA 4.300 4.300 4.374 -0.074 RESID 20 (R): C 178.700 178.700 178.283 0.417 RESID 20 (R): CA 59.100 59.100 58.873 0.227 RESID 20 (R): CB 29.700 29.700 29.792 -0.092 RESID 20 (R): H 8.920 8.920 8.743 0.177 RESID 21 (A): N 123.800 123.800 123.652 0.148 RESID 21 (A): HA 4.420 4.420 4.166 0.254 RESID 21 (A): C 179.300 179.300 179.414 -0.114 RESID 21 (A): CA 55.200 55.200 54.847 0.353 RESID 21 (A): CB 17.900 17.900 18.065 -0.165 RESID 21 (A): H 8.060 8.060 7.798 0.262 RESID 22 (I): N 118.200 118.200 118.419 -0.219 RESID 22 (I): HA 3.720 3.720 3.716 0.004 RESID 22 (I): C 177.500 177.500 178.329 -0.829 RESID 22 (I): CA 66.000 66.000 65.633 0.367 RESID 22 (I): CB 37.400 37.400 37.908 -0.508 RESID 22 (I): H 8.010 8.010 7.590 0.420 RESID 23 (E): N 120.100 120.100 119.034 1.066 RESID 23 (E): HA 3.960 3.960 4.072 -0.112 RESID 23 (E): C 178.000 178.000 179.021 -1.021 RESID 23 (E): CA 60.300 60.300 59.693 0.607 RESID 23 (E): CB 29.500 29.500 29.476 0.024 RESID 23 (E): H 8.450 8.450 7.929 0.521 RESID 24 (T): N 117.300 117.300 116.723 0.577 RESID 24 (T): HA 4.010 4.010 4.137 -0.127 RESID 24 (T): C 177.000 177.000 176.775 0.225 RESID 24 (T): CA 67.100 67.100 66.886 0.214 RESID 24 (T): CB 68.200 68.200 68.832 -0.632 RESID 24 (T): H 8.720 8.720 8.356 0.364 RESID 25 (L): N 123.400 123.400 119.121 4.279 RESID 25 (L): HA 4.280 4.280 4.455 -0.175 RESID 25 (L): C 178.200 178.200 178.815 -0.615 RESID 25 (L): CA 59.300 59.300 57.834 1.466 RESID 25 (L): CB 41.700 41.700 41.593 0.107 RESID 25 (L): H 8.150 8.150 7.806 0.344 RESID 26 (I): N 119.500 119.500 120.570 -1.070 RESID 26 (I): HA 4.000 4.000 3.751 0.249 RESID 26 (I): C 177.900 177.900 178.395 -0.495 RESID 26 (I): CA 64.100 64.100 63.055 1.045 RESID 26 (I): CB 37.300 37.300 36.893 0.407 RESID 26 (I): H 8.510 8.510 8.023 0.487 RESID 27 (K): N 120.500 120.500 118.491 2.009 RESID 27 (K): HA 4.150 4.150 3.563 0.587 RESID 27 (K): C 179.600 179.600 178.726 0.874 RESID 27 (K): CA 60.100 60.100 58.573 1.527 RESID 27 (K): CB 32.000 32.000 31.385 0.615 RESID 27 (K): H 9.000 9.000 8.414 0.586 RESID 28 (N): N 117.300 117.300 117.888 -0.588 RESID 28 (N): HA 4.560 4.560 4.707 -0.147 RESID 28 (N): C 176.000 176.000 177.009 -1.009 RESID 28 (N): CA 57.700 57.700 56.075 1.625 RESID 28 (N): CB 40.300 40.300 39.014 1.286 RESID 28 (N): H 7.990 7.990 7.596 0.394 RESID 29 (F): N 119.100 119.100 122.341 -3.241 RESID 29 (F): HA 3.910 3.910 3.665 0.245 RESID 29 (F): C 176.200 176.200 176.790 -0.590 RESID 29 (F): CA 61.200 61.200 61.391 -0.191 RESID 29 (F): CB 38.600 38.600 38.641 -0.041 RESID 29 (F): H 7.990 7.990 8.224 -0.234 RESID 30 (H): N 114.700 114.700 118.088 -3.388 RESID 30 (H): HA 4.320 4.320 4.309 0.011 RESID 30 (H): C 177.400 177.400 178.023 -0.623 RESID 30 (H): CA 58.500 58.500 58.554 -0.054 RESID 30 (H): CB 29.600 29.600 29.752 -0.152 RESID 30 (H): H 8.180 8.180 7.930 0.250 RESID 31 (Q): N 118.500 118.500 119.883 -1.383 RESID 31 (Q): HA 4.080 4.080 4.038 0.042 RESID 31 (Q): C 176.600 176.600 176.878 -0.278 RESID 31 (Q): CA 57.800 57.800 57.988 -0.188 RESID 31 (Q): CB 28.400 28.400 29.200 -0.800 RESID 31 (Q): H 8.280 8.280 7.859 0.421 RESID 32 (Y): N 115.700 115.700 117.162 -1.462 RESID 32 (Y): HA 4.210 4.210 4.614 -0.404 RESID 32 (Y): C 174.800 174.800 174.549 0.251 RESID 32 (Y): CA 59.700 59.700 57.101 2.599 RESID 32 (Y): CB 38.700 38.700 38.762 -0.062 RESID 32 (Y): H 7.410 7.410 7.609 -0.199 RESID 33 (S): N 114.000 114.000 114.245 -0.245 RESID 33 (S): HA 4.530 4.530 4.607 -0.077 RESID 33 (S): C 175.000 175.000 174.170 0.830 RESID 33 (S): CA 57.200 57.200 57.517 -0.317 RESID 33 (S): CB 63.200 63.200 63.119 0.081 RESID 33 (S): H 7.260 7.260 7.647 -0.387 RESID 34 (V): N 126.600 126.600 116.104 10.496 RESID 34 (V): HA 4.010 4.010 4.702 -0.692 RESID 34 (V): C 177.800 177.800 176.505 1.295 RESID 34 (V): CA 64.400 64.400 62.722 1.678 RESID 34 (V): CB 32.100 32.100 32.252 -0.152 RESID 34 (V): H 8.490 8.490 7.664 0.826 RESID 35 (E): N 122.100 122.100 120.922 1.178 RESID 35 (E): HA 4.250 4.250 4.283 -0.033 RESID 35 (E): C 177.800 177.800 178.885 -1.085 RESID 35 (E): CA 57.500 57.500 57.579 -0.079 RESID 35 (E): CB 29.800 29.800 29.894 -0.094 RESID 35 (E): H 8.980 8.980 8.780 0.200 RESID 36 (G): N 108.500 108.500 108.154 0.346 RESID 36 (G): C 175.000 175.000 174.449 0.551 RESID 36 (G): CA 45.300 45.300 44.400 0.900 RESID 36 (G): H 8.490 8.490 8.477 0.013 RESID 37 (G): N 108.700 108.700 109.889 -1.189 RESID 37 (G): C 174.100 174.100 174.244 -0.144 RESID 37 (G): CA 45.800 45.800 46.567 -0.767 RESID 37 (G): H 8.140 8.140 7.860 0.280 RESID 38 (K): N 118.000 118.000 124.490 -6.490 RESID 38 (K): HA 4.470 4.470 4.769 -0.299 RESID 38 (K): C 176.000 176.000 175.798 0.202 RESID 38 (K): CA 56.100 56.100 55.940 0.160 RESID 38 (K): CB 32.700 32.700 33.684 -0.984 RESID 38 (K): H 8.050 8.050 8.332 -0.282 RESID 39 (E): N 118.100 118.100 116.867 1.233 RESID 39 (E): HA 4.560 4.560 4.656 -0.096 RESID 39 (E): C 175.600 175.600 175.697 -0.097 RESID 39 (E): CA 56.800 56.800 56.375 0.425 RESID 39 (E): CB 30.200 30.200 32.273 -2.073 RESID 39 (E): H 8.630 8.630 7.822 0.808 RESID 40 (T): N 108.100 108.100 111.639 -3.539 RESID 40 (T): HA 5.160 5.160 4.945 0.215 RESID 40 (T): C 173.400 173.400 173.379 0.021 RESID 40 (T): CA 59.300 59.300 60.189 -0.889 RESID 40 (T): CB 72.100 72.100 71.516 0.584 RESID 40 (T): H 7.490 7.490 7.822 -0.332 RESID 41 (L): N 120.700 120.700 121.511 -0.811 RESID 41 (L): HA 5.040 5.040 4.706 0.334 RESID 41 (L): C 177.000 177.000 175.465 1.535 RESID 41 (L): CA 53.300 53.300 53.419 -0.119 RESID 41 (L): CB 45.300 45.300 46.724 -1.424 RESID 41 (L): H 8.660 8.660 8.465 0.195 RESID 42 (T): N 113.500 113.500 112.640 0.860 RESID 42 (T): HA 5.000 5.000 4.945 0.055 RESID 42 (T): C 174.100 174.100 173.465 0.635 RESID 42 (T): CA 59.800 59.800 59.179 0.621 RESID 42 (T): CB 68.100 68.100 69.977 -1.877 RESID 42 (T): H 9.130 9.130 8.230 0.900 RESID 43 (P): HA 4.150 4.150 4.113 0.037 RESID 43 (P): C 178.600 178.600 178.691 -0.091 RESID 43 (P): CA 66.200 66.200 66.250 -0.050 RESID 43 (P): CB 31.700 31.700 31.613 0.088 RESID 44 (S): N 111.600 111.600 113.128 -1.528 RESID 44 (S): HA 4.170 4.170 4.193 -0.023 RESID 44 (S): C 176.200 176.200 176.441 -0.241 RESID 44 (S): CA 61.500 61.500 61.642 -0.142 RESID 44 (S): CB 62.200 62.200 62.329 -0.129 RESID 44 (S): H 8.090 8.090 8.578 -0.488 RESID 45 (E): N 123.900 123.900 121.961 1.939 RESID 45 (E): HA 4.260 4.260 4.265 -0.005 RESID 45 (E): C 179.000 179.000 178.467 0.533 RESID 45 (E): CA 59.100 59.100 57.990 1.110 RESID 45 (E): CB 29.700 29.700 29.514 0.186 RESID 45 (E): H 7.700 7.700 7.755 -0.055 RESID 46 (L): N 118.900 118.900 122.726 -3.826 RESID 46 (L): HA 4.080 4.080 3.938 0.142 RESID 46 (L): C 177.600 177.600 178.928 -1.328 RESID 46 (L): CA 57.300 57.300 58.300 -1.000 RESID 46 (L): CB 40.900 40.900 41.917 -1.017 RESID 46 (L): H 8.400 8.400 8.484 -0.084 RESID 47 (R): N 119.300 119.300 117.741 1.559 RESID 47 (R): HA 3.770 3.770 3.894 -0.124 RESID 47 (R): C 178.900 178.900 178.414 0.486 RESID 47 (R): CA 60.000 60.000 59.931 0.069 RESID 47 (R): CB 29.000 29.000 29.949 -0.949 RESID 47 (R): H 8.260 8.260 8.035 0.225 RESID 48 (D): N 122.300 122.300 119.941 2.359 RESID 48 (D): HA 4.430 4.430 4.484 -0.054 RESID 48 (D): C 176.700 176.700 178.483 -1.783 RESID 48 (D): CA 57.500 57.500 57.158 0.342 RESID 48 (D): CB 39.400 39.400 41.029 -1.629 RESID 48 (D): H 8.160 8.160 7.631 0.529 RESID 49 (L): N 122.600 122.600 117.744 4.856 RESID 49 (L): HA 3.170 3.170 3.704 -0.534 RESID 49 (L): C 179.100 179.100 178.212 0.888 RESID 49 (L): CA 59.000 59.000 57.393 1.607 RESID 49 (L): CB 41.300 41.300 41.169 0.131 RESID 49 (L): H 7.980 7.980 8.113 -0.133 RESID 50 (V): N 118.200 118.200 120.520 -2.320 RESID 50 (V): HA 3.550 3.550 3.707 -0.157 RESID 50 (V): C 178.800 178.800 178.403 0.397 RESID 50 (V): CA 66.400 66.400 66.584 -0.184 RESID 50 (V): CB 31.500 31.500 30.772 0.728 RESID 50 (V): H 8.390 8.390 7.596 0.794 RESID 51 (T): N 115.000 115.000 114.313 0.687 RESID 51 (T): HA 3.990 3.990 4.126 -0.136 RESID 51 (T): C 176.000 176.000 176.151 -0.151 RESID 51 (T): CA 65.800 65.800 64.837 0.963 RESID 51 (T): CB 68.900 68.900 68.764 0.136 RESID 51 (T): H 8.480 8.480 8.091 0.389 RESID 52 (Q): N 116.400 116.400 119.293 -2.893 RESID 52 (Q): HA 4.250 4.250 4.310 -0.060 RESID 52 (Q): C 178.300 178.300 177.731 0.569 RESID 52 (Q): CA 57.800 57.800 57.914 -0.114 RESID 52 (Q): CB 28.500 28.500 29.110 -0.610 RESID 52 (Q): H 8.180 8.180 7.639 0.541 RESID 53 (Q): N 112.100 112.100 116.948 -4.848 RESID 53 (Q): HA 4.850 4.850 4.419 0.431 RESID 53 (Q): C 176.900 176.900 176.505 0.395 RESID 53 (Q): CA 55.000 55.000 56.683 -1.683 RESID 53 (Q): CB 28.400 28.400 30.001 -1.601 RESID 53 (Q): H 8.490 8.490 8.033 0.457 RESID 54 (L): N 119.800 119.800 119.603 0.197 RESID 54 (L): HA 5.250 5.250 4.872 0.378 RESID 54 (L): C 176.900 176.900 174.767 2.133 RESID 54 (L): CA 53.900 53.900 52.397 1.503 RESID 54 (L): CB 42.100 42.100 41.907 0.193 RESID 54 (L): H 7.920 7.920 7.887 0.033 RESID 55 (P): HA 4.470 4.470 4.336 0.134 RESID 55 (P): C 178.300 178.300 177.380 0.920 RESID 55 (P): CA 65.300 65.300 64.535 0.765 RESID 55 (P): CB 30.700 30.700 31.761 -1.061 RESID 56 (H): N 116.500 116.500 116.442 0.058 RESID 56 (H): HA 4.590 4.590 4.493 0.097 RESID 56 (H): C 176.300 176.300 176.385 -0.085 RESID 56 (H): CA 57.800 57.800 58.102 -0.302 RESID 56 (H): CB 28.300 28.300 29.406 -1.106 RESID 56 (H): H 9.770 9.770 8.383 1.387 RESID 57 (L): N 116.600 116.600 119.117 -2.517 RESID 57 (L): HA 4.330 4.330 4.332 -0.002 RESID 57 (L): C 176.400 176.400 176.130 0.270 RESID 57 (L): CA 55.400 55.400 55.878 -0.478 RESID 57 (L): CB 42.500 42.500 42.904 -0.404 RESID 57 (L): H 7.830 7.830 7.918 -0.088 RESID 58 (M): N 118.000 118.000 118.803 -0.803 RESID 58 (M): HA 4.540 4.540 4.841 -0.301 RESID 58 (M): C 171.600 171.600 173.472 -1.872 RESID 58 (M): CA 53.500 53.500 53.277 0.223 RESID 58 (M): CB 32.700 32.700 33.141 -0.441 RESID 58 (M): H 7.970 7.970 7.513 0.457 RESID 59 (P): HA 4.450 4.450 4.616 -0.166 RESID 59 (P): C 177.400 177.400 176.842 0.558 RESID 59 (P): CA 63.100 63.100 62.031 1.069 RESID 59 (P): CB 31.900 31.900 32.624 -0.724 RESID 60 (S): N 114.900 114.900 116.252 -1.352 RESID 60 (S): HA 4.340 4.340 4.211 0.129 RESID 60 (S): C 174.700 174.700 176.070 -1.370 RESID 60 (S): CA 59.100 59.100 59.678 -0.578 RESID 60 (S): CB 63.200 63.200 63.795 -0.595 RESID 60 (S): H 8.360 8.360 8.540 -0.180 RESID 61 (N): N 120.800 120.800 119.330 1.470 RESID 61 (N): HA 4.810 4.810 4.556 0.254 RESID 61 (N): C 175.500 175.500 174.576 0.924 RESID 61 (N): CA 53.000 53.000 55.532 -2.532 RESID 61 (N): CB 37.900 37.900 37.919 -0.019 RESID 61 (N): H 7.990 7.990 9.035 -1.045 RESID 62 (C): N 117.800 117.800 116.710 1.090 RESID 62 (C): HA 4.590 4.590 4.604 -0.013 RESID 62 (C): C 175.300 175.300 175.836 -0.536 RESID 62 (C): CA 59.200 59.200 58.566 0.634 RESID 62 (C): CB 27.400 27.400 29.356 -1.956 RESID 62 (C): H 8.260 8.260 7.988 0.272 RESID 63 (G): N 111.300 111.300 109.779 1.521 RESID 63 (G): C 175.600 175.600 175.790 -0.190 RESID 63 (G): CA 46.300 46.300 47.389 -1.089 RESID 63 (G): H 8.520 8.520 8.398 0.122 RESID 64 (L): N 122.400 122.400 120.035 2.365 RESID 64 (L): HA 4.050 4.050 4.488 -0.438 RESID 64 (L): C 177.900 177.900 178.524 -0.624 RESID 64 (L): CA 57.600 57.600 57.035 0.565 RESID 64 (L): CB 42.000 42.000 42.319 -0.319 RESID 64 (L): H 7.910 7.910 7.837 0.073 RESID 65 (E): N 117.900 117.900 118.975 -1.075 RESID 65 (E): HA 3.910 3.910 4.086 -0.176 RESID 65 (E): C 179.100 179.100 178.089 1.011 RESID 65 (E): CA 60.000 60.000 58.361 1.639 RESID 65 (E): CB 28.400 28.400 29.488 -1.088 RESID 65 (E): H 8.660 8.660 7.991 0.669 RESID 66 (E): N 120.000 120.000 119.310 0.690 RESID 66 (E): HA 4.120 4.120 3.986 0.134 RESID 66 (E): C 178.200 178.200 178.309 -0.109 RESID 66 (E): CA 59.100 59.100 59.233 -0.133 RESID 66 (E): CB 29.100 29.100 29.091 0.009 RESID 66 (E): H 8.220 8.220 8.131 0.089 RESID 67 (K): N 119.300 119.300 118.565 0.735 RESID 67 (K): HA 4.140 4.140 4.125 0.015 RESID 67 (K): C 179.400 179.400 178.738 0.662 RESID 67 (K): CA 58.900 58.900 58.173 0.727 RESID 67 (K): CB 32.100 32.100 31.710 0.390 RESID 67 (K): H 7.780 7.780 7.651 0.129 RESID 68 (I): N 118.400 118.400 120.384 -1.984 RESID 68 (I): HA 3.720 3.720 3.804 -0.084 RESID 68 (I): C 177.800 177.800 177.750 0.050 RESID 68 (I): CA 64.500 64.500 64.553 -0.053 RESID 68 (I): CB 37.300 37.300 37.538 -0.238 RESID 68 (I): H 8.230 8.230 7.550 0.680 RESID 69 (A): N 122.900 122.900 121.036 1.864 RESID 69 (A): HA 4.220 4.220 4.051 0.169 RESID 69 (A): C 179.600 179.600 178.897 0.703 RESID 69 (A): CA 54.400 54.400 54.792 -0.392 RESID 69 (A): CB 17.900 17.900 18.470 -0.570 RESID 69 (A): H 8.070 8.070 8.096 -0.026 RESID 70 (N): N 115.400 115.400 116.745 -1.345 RESID 70 (N): HA 4.870 4.870 4.667 0.203 RESID 70 (N): C 176.500 176.500 177.570 -1.070 RESID 70 (N): CA 54.300 54.300 54.854 -0.554 RESID 70 (N): CB 38.700 38.700 38.828 -0.128 RESID 70 (N): H 7.880 7.880 7.881 -0.001 RESID 71 (L): N 120.600 120.600 117.220 3.380 RESID 71 (L): HA 4.330 4.330 4.396 -0.066 RESID 71 (L): C 178.300 178.300 177.749 0.551 RESID 71 (L): CA 56.300 56.300 55.125 1.175 RESID 71 (L): CB 42.300 42.300 41.871 0.429 RESID 71 (L): H 7.820 7.820 8.150 -0.330 RESID 72 (G): N 106.800 106.800 107.764 -0.964 RESID 72 (G): C 174.400 174.400 174.594 -0.194 RESID 72 (G): CA 45.700 45.700 45.014 0.686 RESID 72 (G): H 8.240 8.240 7.769 0.471 RESID 73 (S): N 115.600 115.600 115.865 -0.265 RESID 73 (S): HA 4.570 4.570 4.366 0.204 RESID 73 (S): C 175.000 175.000 174.362 0.638 RESID 73 (S): CA 58.900 58.900 60.346 -1.446 RESID 73 (S): CB 63.600 63.600 63.495 0.105 RESID 73 (S): H 8.220 8.220 8.503 -0.283 RESID 74 (C): N 119.300 119.300 118.335 0.965 RESID 74 (C): HA 4.650 4.650 4.555 0.095 RESID 74 (C): C 174.500 174.500 172.584 1.916 RESID 74 (C): CA 58.700 58.700 57.600 1.100 RESID 74 (C): CB 27.700 27.700 29.354 -1.654 RESID 74 (C): H 8.260 8.260 7.807 0.453 RESID 75 (N): N 120.000 120.000 122.840 -2.840 RESID 75 (N): HA 4.840 4.840 4.863 -0.023 RESID 75 (N): C 174.700 174.700 175.054 -0.354 RESID 75 (N): CA 53.800 53.800 53.126 0.674 RESID 75 (N): CB 38.900 38.900 40.890 -1.990 RESID 75 (N): H 8.430 8.430 8.481 -0.051 RESID 76 (D): N 119.200 119.200 121.547 -2.347 RESID 76 (D): HA 4.670 4.670 4.631 0.039 RESID 76 (D): C 175.500 175.500 176.601 -1.101 RESID 76 (D): CA 54.400 54.400 55.956 -1.556 RESID 76 (D): CB 40.600 40.600 41.043 -0.443 RESID 76 (D): H 8.300 8.300 8.761 -0.461 RESID 77 (S): N 112.800 112.800 113.708 -0.908 RESID 77 (S): HA 4.260 4.260 4.563 -0.303 RESID 77 (S): C 173.300 173.300 173.415 -0.115 RESID 77 (S): CA 59.000 59.000 57.909 1.091 RESID 77 (S): CB 63.100 63.100 63.510 -0.410 RESID 77 (S): H 8.220 8.220 7.933 0.287 RESID 78 (K): N 120.600 120.600 119.722 0.878 RESID 78 (K): HA 4.560 4.560 3.917 0.643 RESID 78 (K): C 175.300 175.300 175.453 -0.153 RESID 78 (K): CA 55.600 55.600 57.562 -1.962 RESID 78 (K): CB 33.300 33.300 32.020 1.280 RESID 78 (K): H 7.930 7.930 7.600 0.330 RESID 79 (L): N 123.700 123.700 120.722 2.978 RESID 79 (L): HA 4.780 4.780 4.261 0.519 RESID 79 (L): C 176.100 176.100 177.416 -1.316 RESID 79 (L): CA 54.200 54.200 55.515 -1.315 RESID 79 (L): CB 42.000 42.000 42.858 -0.858 RESID 79 (L): H 9.020 9.020 8.510 0.510 RESID 80 (E): N 121.200 121.200 117.338 3.862 RESID 80 (E): HA 4.900 4.900 4.812 0.088 RESID 80 (E): C 177.100 177.100 176.841 0.259 RESID 80 (E): CA 55.200 55.200 54.544 0.656 RESID 80 (E): CB 31.600 31.600 32.967 -1.367 RESID 80 (E): H 8.630 8.630 7.894 0.736 RESID 81 (F): N 123.500 123.500 122.969 0.531 RESID 81 (F): HA 3.530 3.530 2.610 0.920 RESID 81 (F): C 177.000 177.000 176.508 0.492 RESID 81 (F): CA 62.300 62.300 62.660 -0.360 RESID 81 (F): CB 38.500 38.500 39.192 -0.692 RESID 81 (F): H 9.360 9.360 9.225 0.135 RESID 82 (R): N 116.500 116.500 116.199 0.301 RESID 82 (R): HA 4.040 4.040 4.143 -0.103 RESID 82 (R): C 178.000 178.000 177.917 0.083 RESID 82 (R): CA 59.200 59.200 58.108 1.092 RESID 82 (R): CB 29.200 29.200 29.089 0.111 RESID 82 (R): H 8.940 8.940 8.822 0.118 RESID 83 (S): N 115.700 115.700 116.555 -0.855 RESID 83 (S): HA 4.510 4.510 4.377 0.133 RESID 83 (S): C 175.800 175.800 176.607 -0.807 RESID 83 (S): CA 61.700 61.700 61.459 0.241 RESID 83 (S): CB 62.700 62.700 63.246 -0.546 RESID 83 (S): H 7.610 7.610 7.952 -0.342 RESID 84 (F): N 122.200 122.200 124.385 -2.185 RESID 84 (F): HA 4.220 4.220 4.274 -0.054 RESID 84 (F): C 175.000 175.000 176.269 -1.269 RESID 84 (F): CA 60.000 60.000 61.454 -1.454 RESID 84 (F): CB 39.200 39.200 39.345 -0.145 RESID 84 (F): H 7.490 7.490 7.861 -0.371 RESID 85 (W): N 120.700 120.700 119.375 1.325 RESID 85 (W): HA 3.760 3.760 4.238 -0.478 RESID 85 (W): CA 59.800 59.800 60.367 -0.567 RESID 85 (W): CB 29.200 29.200 29.664 -0.464 RESID 85 (W): H 8.770 8.770 7.881 0.889 RESID 86 (E): N 119.100 119.100 116.971 2.129 RESID 86 (E): HA 4.080 4.080 4.001 0.079 RESID 86 (E): C 179.100 179.100 177.994 1.106 RESID 86 (E): CA 59.300 59.300 58.674 0.626 RESID 86 (E): CB 29.500 29.500 29.002 0.498 RESID 86 (E): H 8.150 8.150 7.751 0.399 RESID 87 (L): N 120.800 120.800 119.432 1.368 RESID 87 (L): HA 4.050 4.050 4.114 -0.064 RESID 87 (L): C 178.900 178.900 178.064 0.836 RESID 87 (L): CA 57.900 57.900 56.932 0.968 RESID 87 (L): CB 41.300 41.300 42.579 -1.279 RESID 87 (L): H 7.600 7.600 7.392 0.208 RESID 88 (I): N 115.200 115.200 119.603 -4.403 RESID 88 (I): HA 3.580 3.580 3.330 0.250 RESID 88 (I): C 177.300 177.300 177.525 -0.225 RESID 88 (I): CA 63.000 63.000 65.194 -2.194 RESID 88 (I): CB 35.600 35.600 37.032 -1.433 RESID 88 (I): H 7.960 7.960 7.575 0.385 RESID 89 (G): N 108.100 108.100 107.316 0.784 RESID 89 (G): C 175.700 175.700 174.834 0.866 RESID 89 (G): CA 45.400 45.400 46.943 -1.543 RESID 89 (G): H 7.620 7.620 7.742 -0.122 RESID 90 (E): N 120.000 120.000 122.010 -2.010 RESID 90 (E): HA 3.960 3.960 4.161 -0.201 RESID 90 (E): C 179.100 179.100 178.594 0.506 RESID 90 (E): CA 58.200 58.200 57.261 0.939 RESID 90 (E): CB 28.800 28.800 29.456 -0.656 RESID 90 (E): H 7.410 7.410 7.446 -0.036 RESID 91 (A): N 122.400 122.400 123.132 -0.732 RESID 91 (A): HA 4.020 4.020 3.992 0.028 RESID 91 (A): C 178.700 178.700 179.193 -0.493 RESID 91 (A): CA 54.000 54.000 54.816 -0.815 RESID 91 (A): CB 18.000 18.000 18.127 -0.127 RESID 91 (A): H 7.610 7.610 7.638 -0.028 RESID 92 (A): N 118.000 118.000 117.031 0.969 RESID 92 (A): HA 3.670 3.670 4.288 -0.618 RESID 92 (A): C 177.900 177.900 177.674 0.226 RESID 92 (A): CA 53.900 53.900 53.294 0.606 RESID 92 (A): CB 17.900 17.900 18.452 -0.552 RESID 92 (A): H 7.740 7.740 7.888 -0.148 RESID 93 (K): N 114.600 114.600 116.294 -1.694 RESID 93 (K): HA 3.770 3.770 4.221 -0.451 RESID 93 (K): C 177.000 177.000 177.441 -0.441 RESID 93 (K): CA 57.500 57.500 57.161 0.339 RESID 93 (K): CB 31.800 31.800 33.027 -1.227 RESID 93 (K): H 7.200 7.200 7.579 -0.379 RESID 94 (S): N 113.000 113.000 113.918 -0.918 RESID 94 (S): HA 4.450 4.450 4.421 0.029 RESID 94 (S): C 174.500 174.500 174.424 0.076 RESID 94 (S): CA 58.800 58.800 58.920 -0.120 RESID 94 (S): CB 63.900 63.900 64.560 -0.660 RESID 94 (S): H 7.530 7.530 7.710 -0.180 RESID 95 (V): N 122.100 122.100 120.822 1.278 RESID 95 (V): HA 3.940 3.940 4.244 -0.304 RESID 95 (V): C 175.400 175.400 173.603 1.797 RESID 95 (V): CA 63.200 63.200 61.781 1.419 RESID 95 (V): CB 31.500 31.500 32.857 -1.357 RESID 95 (V): H 7.440 7.440 7.529 -0.089 RESID 96 (K): N 126.300 126.300 125.575 0.725 RESID 96 (K): HA 4.400 4.400 4.584 -0.184 RESID 96 (K): C 176.000 176.000 175.249 0.751 RESID 96 (K): CA 55.500 55.500 55.457 0.043 RESID 96 (K): CB 32.500 32.500 34.906 -2.406 RESID 96 (K): H 8.470 8.470 8.115 0.355 RESID 97 (L): N 123.400 123.400 123.835 -0.435 RESID 97 (L): HA 4.410 4.410 4.311 0.099 RESID 97 (L): C 176.700 176.700 177.736 -1.036 RESID 97 (L): CA 54.400 54.400 55.309 -0.909 RESID 97 (L): CB 42.300 42.300 42.740 -0.440 RESID 97 (L): H 8.140 8.140 8.576 -0.436 RESID 98 (E): N 121.400 121.400 124.544 -3.144 RESID 98 (E): HA 4.340 4.340 4.112 0.228 RESID 98 (E): C 175.900 175.900 176.283 -0.383 RESID 98 (E): CA 56.200 56.200 57.295 -1.095 RESID 98 (E): CB 30.100 30.100 29.835 0.265 RESID 98 (E): H 8.320 8.320 8.498 -0.178 RESID 99 (R): N 122.800 122.800 121.979 0.821 RESID 99 (R): HA 4.810 4.810 4.471 0.339 RESID 99 (R): C 173.900 173.900 174.742 -0.842 RESID 99 (R): CA 53.600 53.600 54.493 -0.893 RESID 99 (R): CB 29.900 29.900 29.692 0.208 RESID 99 (R): H 8.280 8.280 7.826 0.454 RESID 100 (P): HA 4.520 4.520 4.440 0.080 RESID 100 (P): C 176.700 176.700 176.430 0.270 RESID 100 (P): CA 62.800 62.800 62.674 0.126 RESID 100 (P): CB 31.700 31.700 32.247 -0.547 RESID 101 (V): N 120.500 120.500 122.458 -1.958 RESID 101 (V): HA 4.130 4.130 3.950 0.180 RESID 101 (V): C 176.000 176.000 176.721 -0.721 RESID 101 (V): CA 62.100 62.100 62.819 -0.719 RESID 101 (V): CB 32.200 32.200 32.754 -0.554 RESID 101 (V): H 8.230 8.230 8.273 -0.043 RESID 102 (R): N 124.600 124.600 125.356 -0.756 RESID 102 (R): HA 4.420 4.420 4.434 -0.014 RESID 102 (R): C 176.400 176.400 176.400 0.000 RESID 102 (R): CA 55.900 55.900 55.765 0.135 RESID 102 (R): CB 30.700 30.700 31.380 -0.680 RESID 102 (R): H 8.390 8.390 8.354 0.036 RESID 103 (G): N 110.400 110.400 109.423 0.977 RESID 103 (G): C 172.900 172.900 173.680 -0.780 RESID 103 (G): CA 45.000 45.000 44.370 0.630 RESID 103 (G): H 8.400 8.400 7.790 0.610 N HA C CA CB H RESID 6 (S): 1.594 0.018 -1.601 0.217 -0.422 0.059 RESID 7 (A): 2.544 0.110 0.193 0.903 0.254 -0.267 RESID 8 (N): -0.494 0.365 -1.464 -1.249 0.018 0.870 RESID 9 (A): -2.235 0.457 0.909 -0.923 0.915 -0.742 RESID 10 (E): 2.684 -0.033 -0.733 -0.602 -1.294 0.496 RESID 11 (D): 0.867 0.087 0.448 -0.578 -0.425 -0.186 RESID 12 (A): 2.360 0.051 1.435 -0.486 1.905 -0.033 RESID 13 (Q): 5.070 -0.211 -1.390 0.135 -1.696 -0.238 RESID 14 (E): 0.787 0.149 -1.005 -2.658 0.023 0.112 RESID 15 (F): 2.880 0.197 0.864 -0.368 -0.804 0.530 RESID 16 (S): 2.974 0.363 -0.801 -1.141 1.005 0.285 RESID 17 (D): -0.188 0.105 2.130 0.021 -0.984 0.350 RESID 18 (V): 2.662 -0.360 -0.115 2.226 -0.224 0.262 RESID 19 (E): 0.417 -0.430 -0.243 0.510 -1.086 0.260 RESID 20 (R): 0.148 -0.074 0.417 0.227 -0.092 0.177 RESID 21 (A): 0.148 0.254 -0.114 0.353 -0.165 0.262 RESID 22 (I): -0.219 0.004 -0.829 0.367 -0.508 0.420 RESID 23 (E): 1.066 -0.112 -1.021 0.607 0.024 0.521 RESID 24 (T): 0.577 -0.127 0.225 0.214 -0.632 0.364 RESID 25 (L): 4.279 -0.175 -0.615 1.466 0.107 0.344 RESID 26 (I): -1.070 0.249 -0.495 1.045 0.407 0.487 RESID 27 (K): 2.009 0.587 0.874 1.527 0.615 0.586 RESID 28 (N): -0.588 -0.147 -1.009 1.625 1.286 0.394 RESID 29 (F): -3.241 0.245 -0.590 -0.191 -0.041 -0.234 RESID 30 (H): -3.388 0.011 -0.623 -0.054 -0.152 0.250 RESID 31 (Q): -1.383 0.042 -0.278 -0.188 -0.800 0.421 RESID 32 (Y): -1.462 -0.404 0.251 2.599 -0.062 -0.199 RESID 33 (S): -0.245 -0.077 0.830 -0.317 0.081 -0.387 RESID 34 (V): 10.496 -0.692 1.295 1.678 -0.152 0.826 RESID 35 (E): 1.178 -0.033 -1.085 -0.079 -0.094 0.200 RESID 36 (G): 0.346 ----- 0.551 0.900 ----- 0.013 RESID 37 (G): -1.189 ----- -0.144 -0.767 ----- 0.280 RESID 38 (K): -6.490 -0.299 0.202 0.160 -0.984 -0.282 RESID 39 (E): 1.233 -0.096 -0.097 0.425 -2.073 0.808 RESID 40 (T): -3.539 0.215 0.021 -0.889 0.584 -0.332 RESID 41 (L): -0.811 0.334 1.535 -0.119 -1.424 0.195 RESID 42 (T): 0.860 0.055 0.635 0.621 -1.877 0.900 RESID 43 (P): ----- 0.037 -0.091 -0.050 0.088 ----- RESID 44 (S): -1.528 -0.023 -0.241 -0.142 -0.129 -0.488 RESID 45 (E): 1.939 -0.005 0.533 1.110 0.186 -0.055 RESID 46 (L): -3.826 0.142 -1.328 -1.000 -1.017 -0.084 RESID 47 (R): 1.559 -0.124 0.486 0.069 -0.949 0.225 RESID 48 (D): 2.359 -0.054 -1.783 0.342 -1.629 0.529 RESID 49 (L): 4.856 -0.534 0.888 1.607 0.131 -0.133 RESID 50 (V): -2.320 -0.157 0.397 -0.184 0.728 0.794 RESID 51 (T): 0.687 -0.136 -0.151 0.963 0.136 0.389 RESID 52 (Q): -2.893 -0.060 0.569 -0.114 -0.610 0.541 RESID 53 (Q): -4.848 0.431 0.395 -1.683 -1.601 0.457 RESID 54 (L): 0.197 0.378 2.133 1.503 0.193 0.033 RESID 55 (P): ----- 0.134 0.920 0.765 -1.061 ----- RESID 56 (H): 0.058 0.097 -0.085 -0.302 -1.106 1.387 RESID 57 (L): -2.517 -0.002 0.270 -0.478 -0.404 -0.088 RESID 58 (M): -0.803 -0.301 -1.872 0.223 -0.441 0.457 RESID 59 (P): ----- -0.166 0.558 1.069 -0.724 ----- RESID 60 (S): -1.352 0.129 -1.370 -0.578 -0.595 -0.180 RESID 61 (N): 1.470 0.254 0.924 -2.532 -0.019 -1.045 RESID 62 (C): 1.090 -0.013 -0.536 0.634 -1.956 0.272 RESID 63 (G): 1.521 ----- -0.190 -1.089 ----- 0.122 RESID 64 (L): 2.365 -0.438 -0.624 0.565 -0.319 0.073 RESID 65 (E): -1.075 -0.176 1.011 1.639 -1.088 0.669 RESID 66 (E): 0.690 0.134 -0.109 -0.133 0.009 0.089 RESID 67 (K): 0.735 0.015 0.662 0.727 0.390 0.129 RESID 68 (I): -1.984 -0.084 0.050 -0.053 -0.238 0.680 RESID 69 (A): 1.864 0.169 0.703 -0.392 -0.570 -0.026 RESID 70 (N): -1.345 0.203 -1.070 -0.554 -0.128 -0.001 RESID 71 (L): 3.380 -0.066 0.551 1.175 0.429 -0.330 RESID 72 (G): -0.964 ----- -0.194 0.686 ----- 0.471 RESID 73 (S): -0.265 0.204 0.638 -1.446 0.105 -0.283 RESID 74 (C): 0.965 0.095 1.916 1.100 -1.654 0.453 RESID 75 (N): -2.840 -0.023 -0.354 0.674 -1.990 -0.051 RESID 76 (D): -2.347 0.039 -1.101 -1.556 -0.443 -0.461 RESID 77 (S): -0.908 -0.303 -0.115 1.091 -0.410 0.287 RESID 78 (K): 0.878 0.643 -0.153 -1.962 1.280 0.330 RESID 79 (L): 2.978 0.519 -1.316 -1.315 -0.858 0.510 RESID 80 (E): 3.862 0.088 0.259 0.656 -1.367 0.736 RESID 81 (F): 0.531 0.920 0.492 -0.360 -0.692 0.135 RESID 82 (R): 0.301 -0.103 0.083 1.092 0.111 0.118 RESID 83 (S): -0.855 0.133 -0.807 0.241 -0.546 -0.342 RESID 84 (F): -2.185 -0.054 -1.269 -1.454 -0.145 -0.371 RESID 85 (W): 1.325 -0.478 ----- -0.567 -0.464 0.889 RESID 86 (E): 2.129 0.079 1.106 0.626 0.498 0.399 RESID 87 (L): 1.368 -0.064 0.836 0.968 -1.279 0.208 RESID 88 (I): -4.403 0.250 -0.225 -2.194 -1.433 0.385 RESID 89 (G): 0.784 ----- 0.866 -1.543 ----- -0.122 RESID 90 (E): -2.010 -0.201 0.506 0.939 -0.656 -0.036 RESID 91 (A): -0.732 0.028 -0.493 -0.815 -0.127 -0.028 RESID 92 (A): 0.969 -0.618 0.226 0.606 -0.552 -0.148 RESID 93 (K): -1.694 -0.451 -0.441 0.339 -1.227 -0.379 RESID 94 (S): -0.918 0.029 0.076 -0.120 -0.660 -0.180 RESID 95 (V): 1.278 -0.304 1.797 1.419 -1.357 -0.089 RESID 96 (K): 0.725 -0.184 0.751 0.043 -2.406 0.355 RESID 97 (L): -0.435 0.099 -1.036 -0.909 -0.440 -0.436 RESID 98 (E): -3.144 0.228 -0.383 -1.095 0.265 -0.178 RESID 99 (R): 0.821 0.339 -0.842 -0.893 0.208 0.454 RESID 100 (P): ----- 0.080 0.270 0.126 -0.547 ----- RESID 101 (V): -1.958 0.180 -0.721 -0.719 -0.554 -0.043 RESID 102 (R): -0.756 -0.014 0.000 0.135 -0.680 0.036 RESID 103 (G): 0.977 ----- -0.780 0.630 ----- 0.610 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 95 Average Difference: -0.195 +/- 2.419 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 95 Average Difference: 0.005 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 98 Average Difference: 0.022 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 99 Average Difference: -0.038 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 93 Average Difference: 0.410 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 95 Average Difference: -0.168 +/- 0.400 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 121.483 2.617 RESID 5 (R): HA 4.050 4.050 4.488 -0.438 RESID 5 (R): C 173.800 173.800 175.821 -2.021 RESID 5 (R): CA 56.000 56.000 55.942 0.058 RESID 5 (R): CB 30.700 30.700 31.294 -0.594 RESID 5 (R): H 8.570 8.570 8.050 0.520 RESID 6 (S): N 117.500 117.500 114.680 2.820 RESID 6 (S): HA 4.510 4.510 4.687 -0.177 RESID 6 (S): C 174.100 174.100 172.676 1.424 RESID 6 (S): CA 58.000 58.000 57.672 0.328 RESID 6 (S): CB 63.700 63.700 64.451 -0.751 RESID 6 (S): H 8.370 8.370 8.411 -0.041 RESID 7 (A): N 125.900 125.900 125.887 0.013 RESID 7 (A): HA 4.400 4.400 4.728 -0.328 RESID 7 (A): C 177.200 177.200 176.178 1.022 RESID 7 (A): CA 52.600 52.600 52.179 0.421 RESID 7 (A): CB 19.000 19.000 20.586 -1.586 RESID 7 (A): H 8.410 8.410 8.540 -0.130 RESID 8 (N): N 117.400 117.400 118.586 -1.186 RESID 8 (N): HA 4.770 4.770 4.750 0.020 RESID 8 (N): C 174.900 174.900 175.873 -0.973 RESID 8 (N): CA 52.900 52.900 53.665 -0.765 RESID 8 (N): CB 38.800 38.800 39.433 -0.633 RESID 8 (N): H 8.360 8.360 8.575 -0.215 RESID 9 (A): N 124.400 124.400 121.778 2.622 RESID 9 (A): HA 4.350 4.350 4.606 -0.256 RESID 9 (A): C 177.800 177.800 177.480 0.320 RESID 9 (A): CA 52.700 52.700 52.547 0.153 RESID 9 (A): CB 18.900 18.900 20.140 -1.240 RESID 9 (A): H 8.270 8.270 7.902 0.368 RESID 10 (E): N 119.300 119.300 117.706 1.594 RESID 10 (E): HA 4.310 4.310 3.860 0.450 RESID 10 (E): C 176.400 176.400 177.884 -1.484 RESID 10 (E): CA 56.900 56.900 59.213 -2.313 RESID 10 (E): CB 29.600 29.600 28.167 1.433 RESID 10 (E): H 8.470 8.470 8.913 -0.443 RESID 11 (D): N 120.600 120.600 119.638 0.962 RESID 11 (D): HA 4.610 4.610 4.665 -0.055 RESID 11 (D): C 176.100 176.100 175.615 0.485 RESID 11 (D): CA 54.300 54.300 53.794 0.506 RESID 11 (D): CB 40.800 40.800 42.376 -1.576 RESID 11 (D): H 8.200 8.200 8.087 0.113 RESID 12 (A): N 123.800 123.800 122.908 0.892 RESID 12 (A): HA 4.090 4.090 3.245 0.845 RESID 12 (A): C 177.800 177.800 175.896 1.904 RESID 12 (A): CA 52.500 52.500 52.577 -0.077 RESID 12 (A): CB 18.800 18.800 17.037 1.763 RESID 12 (A): H 8.070 8.070 7.737 0.333 RESID 13 (Q): N 118.500 118.500 117.371 1.129 RESID 13 (Q): HA 4.270 4.270 4.364 -0.094 RESID 13 (Q): C 175.700 175.700 176.448 -0.748 RESID 13 (Q): CA 55.900 55.900 56.055 -0.155 RESID 13 (Q): CB 29.100 29.100 29.492 -0.392 RESID 13 (Q): H 8.230 8.230 8.239 -0.009 RESID 14 (E): N 120.600 120.600 119.433 1.167 RESID 14 (E): HA 4.300 4.300 4.316 -0.016 RESID 14 (E): C 175.800 175.800 176.548 -0.748 RESID 14 (E): CA 55.800 55.800 56.668 -0.868 RESID 14 (E): CB 29.900 29.900 29.555 0.345 RESID 14 (E): H 8.100 8.100 8.341 -0.241 RESID 15 (F): N 121.100 121.100 120.116 0.984 RESID 15 (F): HA 4.880 4.880 4.765 0.115 RESID 15 (F): C 176.900 176.900 176.995 -0.095 RESID 15 (F): CA 55.300 55.300 54.931 0.368 RESID 15 (F): CB 39.300 39.300 39.565 -0.265 RESID 15 (F): H 8.030 8.030 7.444 0.586 RESID 16 (S): N 119.400 119.400 117.374 2.026 RESID 16 (S): HA 4.850 4.850 4.404 0.446 RESID 16 (S): C 174.800 174.800 175.632 -0.832 RESID 16 (S): CA 57.000 57.000 58.609 -1.609 RESID 16 (S): CB 65.600 65.600 64.408 1.192 RESID 16 (S): H 9.530 9.530 8.620 0.910 RESID 17 (D): N 121.300 121.300 120.996 0.304 RESID 17 (D): HA 4.550 4.550 4.498 0.052 RESID 17 (D): C 179.700 179.700 177.045 2.655 RESID 17 (D): CA 58.000 58.000 57.203 0.797 RESID 17 (D): CB 39.500 39.500 40.419 -0.919 RESID 17 (D): H 9.270 9.270 8.930 0.340 RESID 18 (V): N 120.600 120.600 119.470 1.130 RESID 18 (V): HA 3.680 3.680 4.125 -0.445 RESID 18 (V): C 176.900 176.900 176.886 0.014 RESID 18 (V): CA 66.500 66.500 64.188 2.312 RESID 18 (V): CB 31.900 31.900 32.738 -0.838 RESID 18 (V): H 8.230 8.230 7.591 0.639 RESID 19 (E): N 121.000 121.000 120.307 0.693 RESID 19 (E): HA 3.740 3.740 4.049 -0.309 RESID 19 (E): C 178.600 178.600 178.914 -0.314 RESID 19 (E): CA 60.000 60.000 59.684 0.316 RESID 19 (E): CB 28.700 28.700 29.711 -1.011 RESID 19 (E): H 8.180 8.180 7.948 0.232 RESID 20 (R): N 118.100 118.100 117.821 0.279 RESID 20 (R): HA 4.300 4.300 4.445 -0.145 RESID 20 (R): C 178.700 178.700 177.927 0.773 RESID 20 (R): CA 59.100 59.100 58.785 0.315 RESID 20 (R): CB 29.700 29.700 29.921 -0.221 RESID 20 (R): H 8.920 8.920 8.482 0.438 RESID 21 (A): N 123.800 123.800 123.331 0.469 RESID 21 (A): HA 4.420 4.420 4.153 0.267 RESID 21 (A): C 179.300 179.300 179.584 -0.284 RESID 21 (A): CA 55.200 55.200 54.985 0.215 RESID 21 (A): CB 17.900 17.900 18.480 -0.580 RESID 21 (A): H 8.060 8.060 7.785 0.275 RESID 22 (I): N 118.200 118.200 118.780 -0.580 RESID 22 (I): HA 3.720 3.720 3.729 -0.009 RESID 22 (I): C 177.500 177.500 177.970 -0.470 RESID 22 (I): CA 66.000 66.000 65.631 0.369 RESID 22 (I): CB 37.400 37.400 37.649 -0.249 RESID 22 (I): H 8.010 8.010 7.688 0.322 RESID 23 (E): N 120.100 120.100 120.093 0.007 RESID 23 (E): HA 3.960 3.960 4.130 -0.170 RESID 23 (E): C 178.000 178.000 179.135 -1.135 RESID 23 (E): CA 60.300 60.300 59.933 0.367 RESID 23 (E): CB 29.500 29.500 29.402 0.098 RESID 23 (E): H 8.450 8.450 7.914 0.536 RESID 24 (T): N 117.300 117.300 116.107 1.193 RESID 24 (T): HA 4.010 4.010 4.170 -0.160 RESID 24 (T): C 177.000 177.000 176.912 0.088 RESID 24 (T): CA 67.100 67.100 66.490 0.610 RESID 24 (T): CB 68.200 68.200 68.939 -0.739 RESID 24 (T): H 8.720 8.720 7.955 0.765 RESID 25 (L): N 123.400 123.400 120.960 2.440 RESID 25 (L): HA 4.280 4.280 4.459 -0.179 RESID 25 (L): C 178.200 178.200 178.206 -0.006 RESID 25 (L): CA 59.300 59.300 58.040 1.260 RESID 25 (L): CB 41.700 41.700 41.874 -0.174 RESID 25 (L): H 8.150 8.150 7.702 0.448 RESID 26 (I): N 119.500 119.500 120.053 -0.553 RESID 26 (I): HA 4.000 4.000 3.971 0.029 RESID 26 (I): C 177.900 177.900 178.274 -0.374 RESID 26 (I): CA 64.100 64.100 63.681 0.419 RESID 26 (I): CB 37.300 37.300 38.142 -0.842 RESID 26 (I): H 8.510 8.510 8.167 0.343 RESID 27 (K): N 120.500 120.500 120.442 0.058 RESID 27 (K): HA 4.150 4.150 4.160 -0.010 RESID 27 (K): C 179.600 179.600 178.917 0.683 RESID 27 (K): CA 60.100 60.100 59.668 0.432 RESID 27 (K): CB 32.000 32.000 31.464 0.536 RESID 27 (K): H 9.000 9.000 8.527 0.473 RESID 28 (N): N 117.300 117.300 117.514 -0.214 RESID 28 (N): HA 4.560 4.560 4.641 -0.081 RESID 28 (N): C 176.000 176.000 177.525 -1.525 RESID 28 (N): CA 57.700 57.700 56.398 1.302 RESID 28 (N): CB 40.300 40.300 38.682 1.618 RESID 28 (N): H 7.990 7.990 7.755 0.235 RESID 29 (F): N 119.100 119.100 122.145 -3.045 RESID 29 (F): HA 3.910 3.910 3.727 0.183 RESID 29 (F): C 176.200 176.200 176.892 -0.692 RESID 29 (F): CA 61.200 61.200 61.769 -0.569 RESID 29 (F): CB 38.600 38.600 38.776 -0.176 RESID 29 (F): H 7.990 7.990 8.198 -0.208 RESID 30 (H): N 114.700 114.700 117.231 -2.531 RESID 30 (H): HA 4.320 4.320 4.114 0.206 RESID 30 (H): C 177.400 177.400 177.430 -0.030 RESID 30 (H): CA 58.500 58.500 59.795 -1.295 RESID 30 (H): CB 29.600 29.600 29.677 -0.077 RESID 30 (H): H 8.180 8.180 7.695 0.485 RESID 31 (Q): N 118.500 118.500 117.943 0.557 RESID 31 (Q): HA 4.080 4.080 4.045 0.035 RESID 31 (Q): C 176.600 176.600 177.775 -1.175 RESID 31 (Q): CA 57.800 57.800 58.310 -0.510 RESID 31 (Q): CB 28.400 28.400 28.820 -0.420 RESID 31 (Q): H 8.280 8.280 8.124 0.156 RESID 32 (Y): N 115.700 115.700 117.410 -1.710 RESID 32 (Y): HA 4.210 4.210 4.369 -0.159 RESID 32 (Y): C 174.800 174.800 176.164 -1.364 RESID 32 (Y): CA 59.700 59.700 59.844 -0.144 RESID 32 (Y): CB 38.700 38.700 39.426 -0.726 RESID 32 (Y): H 7.410 7.410 7.639 -0.229 RESID 33 (S): N 114.000 114.000 115.044 -1.044 RESID 33 (S): HA 4.530 4.530 4.347 0.183 RESID 33 (S): C 175.000 175.000 174.159 0.841 RESID 33 (S): CA 57.200 57.200 57.449 -0.249 RESID 33 (S): CB 63.200 63.200 60.977 2.223 RESID 33 (S): H 7.260 7.260 7.705 -0.445 RESID 34 (V): N 126.600 126.600 125.335 1.265 RESID 34 (V): HA 4.010 4.010 3.937 0.073 RESID 34 (V): C 177.800 177.800 176.687 1.113 RESID 34 (V): CA 64.400 64.400 64.187 0.213 RESID 34 (V): CB 32.100 32.100 32.219 -0.119 RESID 34 (V): H 8.490 8.490 7.796 0.694 RESID 35 (E): N 122.100 122.100 117.725 4.375 RESID 35 (E): HA 4.250 4.250 4.350 -0.100 RESID 35 (E): C 177.800 177.800 177.354 0.446 RESID 35 (E): CA 57.500 57.500 56.509 0.991 RESID 35 (E): CB 29.800 29.800 30.763 -0.963 RESID 35 (E): H 8.980 8.980 8.621 0.359 RESID 36 (G): N 108.500 108.500 107.276 1.224 RESID 36 (G): C 175.000 175.000 175.263 -0.263 RESID 36 (G): CA 45.300 45.300 45.030 0.270 RESID 36 (G): H 8.490 8.490 7.952 0.538 RESID 37 (G): N 108.700 108.700 106.643 2.057 RESID 37 (G): C 174.100 174.100 175.398 -1.298 RESID 37 (G): CA 45.800 45.800 44.453 1.347 RESID 37 (G): H 8.140 8.140 8.418 -0.278 RESID 38 (K): N 118.000 118.000 117.181 0.819 RESID 38 (K): HA 4.470 4.470 3.748 0.722 RESID 38 (K): C 176.000 176.000 176.368 -0.368 RESID 38 (K): CA 56.100 56.100 59.091 -2.991 RESID 38 (K): CB 32.700 32.700 31.177 1.523 RESID 38 (K): H 8.050 8.050 7.773 0.277 RESID 39 (E): N 118.100 118.100 117.256 0.844 RESID 39 (E): HA 4.560 4.560 4.290 0.270 RESID 39 (E): C 175.600 175.600 176.304 -0.704 RESID 39 (E): CA 56.800 56.800 57.492 -0.692 RESID 39 (E): CB 30.200 30.200 30.498 -0.298 RESID 39 (E): H 8.630 8.630 8.083 0.547 RESID 40 (T): N 108.100 108.100 106.604 1.496 RESID 40 (T): HA 5.160 5.160 4.891 0.269 RESID 40 (T): C 173.400 173.400 172.357 1.043 RESID 40 (T): CA 59.300 59.300 59.497 -0.197 RESID 40 (T): CB 72.100 72.100 70.834 1.266 RESID 40 (T): H 7.490 7.490 7.618 -0.128 RESID 41 (L): N 120.700 120.700 120.822 -0.122 RESID 41 (L): HA 5.040 5.040 4.628 0.412 RESID 41 (L): C 177.000 177.000 175.337 1.663 RESID 41 (L): CA 53.300 53.300 53.717 -0.417 RESID 41 (L): CB 45.300 45.300 46.475 -1.175 RESID 41 (L): H 8.660 8.660 8.514 0.146 RESID 42 (T): N 113.500 113.500 109.750 3.750 RESID 42 (T): HA 5.000 5.000 4.987 0.013 RESID 42 (T): C 174.100 174.100 173.236 0.864 RESID 42 (T): CA 59.800 59.800 58.972 0.828 RESID 42 (T): CB 68.100 68.100 69.844 -1.744 RESID 42 (T): H 9.130 9.130 7.832 1.298 RESID 43 (P): HA 4.150 4.150 4.257 -0.107 RESID 43 (P): C 178.600 178.600 178.932 -0.332 RESID 43 (P): CA 66.200 66.200 65.972 0.228 RESID 43 (P): CB 31.700 31.700 31.838 -0.138 RESID 44 (S): N 111.600 111.600 112.931 -1.331 RESID 44 (S): HA 4.170 4.170 4.312 -0.142 RESID 44 (S): C 176.200 176.200 176.334 -0.134 RESID 44 (S): CA 61.500 61.500 62.236 -0.736 RESID 44 (S): CB 62.200 62.200 62.745 -0.545 RESID 44 (S): H 8.090 8.090 8.672 -0.582 RESID 45 (E): N 123.900 123.900 122.201 1.699 RESID 45 (E): HA 4.260 4.260 4.256 0.004 RESID 45 (E): C 179.000 179.000 178.431 0.569 RESID 45 (E): CA 59.100 59.100 58.328 0.772 RESID 45 (E): CB 29.700 29.700 29.298 0.402 RESID 45 (E): H 7.700 7.700 7.991 -0.291 RESID 46 (L): N 118.900 118.900 122.629 -3.729 RESID 46 (L): HA 4.080 4.080 4.004 0.076 RESID 46 (L): C 177.600 177.600 178.760 -1.160 RESID 46 (L): CA 57.300 57.300 58.197 -0.897 RESID 46 (L): CB 40.900 40.900 41.983 -1.083 RESID 46 (L): H 8.400 8.400 7.926 0.474 RESID 47 (R): N 119.300 119.300 118.185 1.115 RESID 47 (R): HA 3.770 3.770 3.898 -0.128 RESID 47 (R): C 178.900 178.900 178.685 0.215 RESID 47 (R): CA 60.000 60.000 59.729 0.271 RESID 47 (R): CB 29.000 29.000 29.834 -0.834 RESID 47 (R): H 8.260 8.260 8.082 0.178 RESID 48 (D): N 122.300 122.300 119.801 2.499 RESID 48 (D): HA 4.430 4.430 4.447 -0.017 RESID 48 (D): C 176.700 176.700 178.416 -1.716 RESID 48 (D): CA 57.500 57.500 57.682 -0.182 RESID 48 (D): CB 39.400 39.400 41.057 -1.657 RESID 48 (D): H 8.160 8.160 7.930 0.230 RESID 49 (L): N 122.600 122.600 118.390 4.210 RESID 49 (L): HA 3.170 3.170 3.986 -0.816 RESID 49 (L): C 179.100 179.100 178.430 0.670 RESID 49 (L): CA 59.000 59.000 57.276 1.724 RESID 49 (L): CB 41.300 41.300 41.157 0.143 RESID 49 (L): H 7.980 7.980 7.555 0.425 RESID 50 (V): N 118.200 118.200 120.457 -2.257 RESID 50 (V): HA 3.550 3.550 3.652 -0.102 RESID 50 (V): C 178.800 178.800 178.445 0.355 RESID 50 (V): CA 66.400 66.400 66.808 -0.409 RESID 50 (V): CB 31.500 31.500 30.870 0.630 RESID 50 (V): H 8.390 8.390 7.928 0.462 RESID 51 (T): N 115.000 115.000 113.922 1.078 RESID 51 (T): HA 3.990 3.990 4.110 -0.120 RESID 51 (T): C 176.000 176.000 176.341 -0.341 RESID 51 (T): CA 65.800 65.800 64.854 0.946 RESID 51 (T): CB 68.900 68.900 68.650 0.250 RESID 51 (T): H 8.480 8.480 8.083 0.397 RESID 52 (Q): N 116.400 116.400 119.243 -2.843 RESID 52 (Q): HA 4.250 4.250 4.288 -0.038 RESID 52 (Q): C 178.300 178.300 177.332 0.968 RESID 52 (Q): CA 57.800 57.800 58.109 -0.309 RESID 52 (Q): CB 28.500 28.500 29.506 -1.006 RESID 52 (Q): H 8.180 8.180 8.267 -0.087 RESID 53 (Q): N 112.100 112.100 114.754 -2.654 RESID 53 (Q): HA 4.850 4.850 4.562 0.288 RESID 53 (Q): C 176.900 176.900 176.000 0.900 RESID 53 (Q): CA 55.000 55.000 56.030 -1.030 RESID 53 (Q): CB 28.400 28.400 31.207 -2.807 RESID 53 (Q): H 8.490 8.490 7.996 0.494 RESID 54 (L): N 119.800 119.800 120.646 -0.846 RESID 54 (L): HA 5.250 5.250 4.879 0.371 RESID 54 (L): C 176.900 176.900 174.997 1.903 RESID 54 (L): CA 53.900 53.900 52.431 1.469 RESID 54 (L): CB 42.100 42.100 41.677 0.423 RESID 54 (L): H 7.920 7.920 7.346 0.574 RESID 55 (P): HA 4.470 4.470 4.315 0.155 RESID 55 (P): C 178.300 178.300 177.328 0.972 RESID 55 (P): CA 65.300 65.300 64.523 0.777 RESID 55 (P): CB 30.700 30.700 31.778 -1.078 RESID 56 (H): N 116.500 116.500 116.143 0.357 RESID 56 (H): HA 4.590 4.590 4.544 0.046 RESID 56 (H): C 176.300 176.300 176.529 -0.229 RESID 56 (H): CA 57.800 57.800 57.741 0.059 RESID 56 (H): CB 28.300 28.300 29.452 -1.152 RESID 56 (H): H 9.770 9.770 8.200 1.570 RESID 57 (L): N 116.600 116.600 119.105 -2.505 RESID 57 (L): HA 4.330 4.330 4.285 0.045 RESID 57 (L): C 176.400 176.400 176.580 -0.180 RESID 57 (L): CA 55.400 55.400 55.751 -0.351 RESID 57 (L): CB 42.500 42.500 42.091 0.409 RESID 57 (L): H 7.830 7.830 8.170 -0.340 RESID 58 (M): N 118.000 118.000 115.933 2.067 RESID 58 (M): HA 4.540 4.540 4.827 -0.287 RESID 58 (M): C 171.600 171.600 173.169 -1.569 RESID 58 (M): CA 53.500 53.500 52.680 0.820 RESID 58 (M): CB 32.700 32.700 35.016 -2.316 RESID 58 (M): H 7.970 7.970 7.678 0.292 RESID 59 (P): HA 4.450 4.450 4.761 -0.311 RESID 59 (P): C 177.400 177.400 176.861 0.539 RESID 59 (P): CA 63.100 63.100 62.166 0.934 RESID 59 (P): CB 31.900 31.900 32.720 -0.820 RESID 60 (S): N 114.900 114.900 119.067 -4.167 RESID 60 (S): HA 4.340 4.340 4.282 0.058 RESID 60 (S): C 174.700 174.700 175.832 -1.132 RESID 60 (S): CA 59.100 59.100 59.182 -0.082 RESID 60 (S): CB 63.200 63.200 63.556 -0.356 RESID 60 (S): H 8.360 8.360 8.602 -0.242 RESID 61 (N): N 120.800 120.800 118.554 2.246 RESID 61 (N): HA 4.810 4.810 4.416 0.394 RESID 61 (N): C 175.500 175.500 174.712 0.788 RESID 61 (N): CA 53.000 53.000 55.267 -2.267 RESID 61 (N): CB 37.900 37.900 38.067 -0.167 RESID 61 (N): H 7.990 7.990 9.078 -1.088 RESID 62 (C): N 117.800 117.800 116.042 1.758 RESID 62 (C): HA 4.590 4.590 4.633 -0.043 RESID 62 (C): C 175.300 175.300 176.213 -0.913 RESID 62 (C): CA 59.200 59.200 60.921 -1.721 RESID 62 (C): CB 27.400 27.400 30.253 -2.853 RESID 62 (C): H 8.260 8.260 7.819 0.441 RESID 63 (G): N 111.300 111.300 108.864 2.436 RESID 63 (G): C 175.600 175.600 175.781 -0.181 RESID 63 (G): CA 46.300 46.300 47.575 -1.274 RESID 63 (G): H 8.520 8.520 8.362 0.158 RESID 64 (L): N 122.400 122.400 118.370 4.030 RESID 64 (L): HA 4.050 4.050 4.229 -0.179 RESID 64 (L): C 177.900 177.900 178.157 -0.257 RESID 64 (L): CA 57.600 57.600 57.348 0.252 RESID 64 (L): CB 42.000 42.000 41.242 0.758 RESID 64 (L): H 7.910 7.910 7.499 0.411 RESID 65 (E): N 117.900 117.900 117.627 0.273 RESID 65 (E): HA 3.910 3.910 4.151 -0.241 RESID 65 (E): C 179.100 179.100 178.156 0.944 RESID 65 (E): CA 60.000 60.000 58.002 1.998 RESID 65 (E): CB 28.400 28.400 29.486 -1.086 RESID 65 (E): H 8.660 8.660 7.754 0.906 RESID 66 (E): N 120.000 120.000 121.002 -1.002 RESID 66 (E): HA 4.120 4.120 4.024 0.096 RESID 66 (E): C 178.200 178.200 178.564 -0.364 RESID 66 (E): CA 59.100 59.100 59.275 -0.175 RESID 66 (E): CB 29.100 29.100 29.529 -0.429 RESID 66 (E): H 8.220 8.220 8.721 -0.501 RESID 67 (K): N 119.300 119.300 117.971 1.329 RESID 67 (K): HA 4.140 4.140 4.037 0.103 RESID 67 (K): C 179.400 179.400 178.912 0.488 RESID 67 (K): CA 58.900 58.900 59.018 -0.118 RESID 67 (K): CB 32.100 32.100 31.962 0.138 RESID 67 (K): H 7.780 7.780 7.480 0.300 RESID 68 (I): N 118.400 118.400 119.119 -0.719 RESID 68 (I): HA 3.720 3.720 3.851 -0.131 RESID 68 (I): C 177.800 177.800 177.651 0.149 RESID 68 (I): CA 64.500 64.500 64.230 0.270 RESID 68 (I): CB 37.300 37.300 37.532 -0.232 RESID 68 (I): H 8.230 8.230 7.245 0.985 RESID 69 (A): N 122.900 122.900 121.435 1.465 RESID 69 (A): HA 4.220 4.220 4.062 0.158 RESID 69 (A): C 179.600 179.600 178.985 0.615 RESID 69 (A): CA 54.400 54.400 54.827 -0.427 RESID 69 (A): CB 17.900 17.900 18.022 -0.122 RESID 69 (A): H 8.070 8.070 8.155 -0.085 RESID 70 (N): N 115.400 115.400 116.276 -0.876 RESID 70 (N): HA 4.870 4.870 4.623 0.247 RESID 70 (N): C 176.500 176.500 176.964 -0.464 RESID 70 (N): CA 54.300 54.300 55.304 -1.004 RESID 70 (N): CB 38.700 38.700 39.501 -0.801 RESID 70 (N): H 7.880 7.880 7.835 0.045 RESID 71 (L): N 120.600 120.600 115.830 4.770 RESID 71 (L): HA 4.330 4.330 4.639 -0.309 RESID 71 (L): C 178.300 178.300 177.268 1.032 RESID 71 (L): CA 56.300 56.300 54.644 1.657 RESID 71 (L): CB 42.300 42.300 42.364 -0.064 RESID 71 (L): H 7.820 7.820 7.679 0.141 RESID 72 (G): N 106.800 106.800 107.855 -1.055 RESID 72 (G): C 174.400 174.400 174.266 0.134 RESID 72 (G): CA 45.700 45.700 44.430 1.270 RESID 72 (G): H 8.240 8.240 7.902 0.338 RESID 73 (S): N 115.600 115.600 116.209 -0.609 RESID 73 (S): HA 4.570 4.570 4.329 0.241 RESID 73 (S): C 175.000 175.000 174.747 0.253 RESID 73 (S): CA 58.900 58.900 58.751 0.149 RESID 73 (S): CB 63.600 63.600 63.462 0.137 RESID 73 (S): H 8.220 8.220 8.523 -0.303 RESID 74 (C): N 119.300 119.300 121.441 -2.141 RESID 74 (C): HA 4.650 4.650 4.507 0.143 RESID 74 (C): C 174.500 174.500 175.634 -1.134 RESID 74 (C): CA 58.700 58.700 58.943 -0.243 RESID 74 (C): CB 27.700 27.700 29.090 -1.390 RESID 74 (C): H 8.260 8.260 7.810 0.450 RESID 75 (N): N 120.000 120.000 126.265 -6.265 RESID 75 (N): HA 4.840 4.840 4.681 0.159 RESID 75 (N): C 174.700 174.700 176.231 -1.531 RESID 75 (N): CA 53.800 53.800 55.159 -1.359 RESID 75 (N): CB 38.900 38.900 38.645 0.255 RESID 75 (N): H 8.430 8.430 8.998 -0.568 RESID 76 (D): N 119.200 119.200 119.530 -0.330 RESID 76 (D): HA 4.670 4.670 4.683 -0.013 RESID 76 (D): C 175.500 175.500 176.442 -0.942 RESID 76 (D): CA 54.400 54.400 55.202 -0.802 RESID 76 (D): CB 40.600 40.600 40.229 0.371 RESID 76 (D): H 8.300 8.300 8.167 0.133 RESID 77 (S): N 112.800 112.800 113.689 -0.889 RESID 77 (S): HA 4.260 4.260 4.444 -0.184 RESID 77 (S): C 173.300 173.300 173.776 -0.476 RESID 77 (S): CA 59.000 59.000 58.656 0.344 RESID 77 (S): CB 63.100 63.100 63.322 -0.222 RESID 77 (S): H 8.220 8.220 7.541 0.679 RESID 78 (K): N 120.600 120.600 118.640 1.960 RESID 78 (K): HA 4.560 4.560 3.924 0.636 RESID 78 (K): C 175.300 175.300 176.124 -0.824 RESID 78 (K): CA 55.600 55.600 56.912 -1.312 RESID 78 (K): CB 33.300 33.300 30.314 2.986 RESID 78 (K): H 7.930 7.930 7.491 0.439 RESID 79 (L): N 123.700 123.700 123.658 0.042 RESID 79 (L): HA 4.780 4.780 4.304 0.476 RESID 79 (L): C 176.100 176.100 176.890 -0.790 RESID 79 (L): CA 54.200 54.200 55.812 -1.612 RESID 79 (L): CB 42.000 42.000 42.913 -0.913 RESID 79 (L): H 9.020 9.020 8.586 0.434 RESID 80 (E): N 121.200 121.200 118.394 2.806 RESID 80 (E): HA 4.900 4.900 4.941 -0.041 RESID 80 (E): C 177.100 177.100 176.945 0.155 RESID 80 (E): CA 55.200 55.200 54.466 0.734 RESID 80 (E): CB 31.600 31.600 32.118 -0.518 RESID 80 (E): H 8.630 8.630 8.124 0.506 RESID 81 (F): N 123.500 123.500 124.772 -1.272 RESID 81 (F): HA 3.530 3.530 3.129 0.401 RESID 81 (F): C 177.000 177.000 176.206 0.794 RESID 81 (F): CA 62.300 62.300 62.323 -0.023 RESID 81 (F): CB 38.500 38.500 38.931 -0.431 RESID 81 (F): H 9.360 9.360 8.605 0.755 RESID 82 (R): N 116.500 116.500 118.611 -2.111 RESID 82 (R): HA 4.040 4.040 4.065 -0.025 RESID 82 (R): C 178.000 178.000 178.265 -0.265 RESID 82 (R): CA 59.200 59.200 58.891 0.309 RESID 82 (R): CB 29.200 29.200 29.299 -0.098 RESID 82 (R): H 8.940 8.940 8.715 0.225 RESID 83 (S): N 115.700 115.700 114.774 0.926 RESID 83 (S): HA 4.510 4.510 4.341 0.169 RESID 83 (S): C 175.800 175.800 176.743 -0.943 RESID 83 (S): CA 61.700 61.700 61.154 0.546 RESID 83 (S): CB 62.700 62.700 62.904 -0.204 RESID 83 (S): H 7.610 7.610 7.447 0.163 RESID 84 (F): N 122.200 122.200 123.564 -1.364 RESID 84 (F): HA 4.220 4.220 4.242 -0.022 RESID 84 (F): C 175.000 175.000 176.561 -1.561 RESID 84 (F): CA 60.000 60.000 61.258 -1.258 RESID 84 (F): CB 39.200 39.200 39.471 -0.271 RESID 84 (F): H 7.490 7.490 8.215 -0.725 RESID 85 (W): N 120.700 120.700 120.173 0.527 RESID 85 (W): HA 3.760 3.760 4.116 -0.356 RESID 85 (W): CA 59.800 59.800 60.615 -0.815 RESID 85 (W): CB 29.200 29.200 29.528 -0.328 RESID 85 (W): H 8.770 8.770 8.376 0.394 RESID 86 (E): N 119.100 119.100 117.430 1.670 RESID 86 (E): HA 4.080 4.080 3.874 0.206 RESID 86 (E): C 179.100 179.100 178.829 0.271 RESID 86 (E): CA 59.300 59.300 59.504 -0.204 RESID 86 (E): CB 29.500 29.500 29.171 0.329 RESID 86 (E): H 8.150 8.150 8.104 0.046 RESID 87 (L): N 120.800 120.800 118.066 2.734 RESID 87 (L): HA 4.050 4.050 4.068 -0.018 RESID 87 (L): C 178.900 178.900 178.414 0.486 RESID 87 (L): CA 57.900 57.900 56.243 1.657 RESID 87 (L): CB 41.300 41.300 41.905 -0.605 RESID 87 (L): H 7.600 7.600 7.161 0.439 RESID 88 (I): N 115.200 115.200 120.021 -4.821 RESID 88 (I): HA 3.580 3.580 3.482 0.098 RESID 88 (I): C 177.300 177.300 177.489 -0.189 RESID 88 (I): CA 63.000 63.000 64.724 -1.724 RESID 88 (I): CB 35.600 35.600 36.980 -1.380 RESID 88 (I): H 7.960 7.960 6.982 0.978 RESID 89 (G): N 108.100 108.100 107.213 0.887 RESID 89 (G): C 175.700 175.700 175.052 0.648 RESID 89 (G): CA 45.400 45.400 46.919 -1.519 RESID 89 (G): H 7.620 7.620 7.691 -0.071 RESID 90 (E): N 120.000 120.000 120.871 -0.871 RESID 90 (E): HA 3.960 3.960 4.120 -0.160 RESID 90 (E): C 179.100 179.100 178.920 0.180 RESID 90 (E): CA 58.200 58.200 57.746 0.454 RESID 90 (E): CB 28.800 28.800 29.519 -0.719 RESID 90 (E): H 7.410 7.410 7.412 -0.002 RESID 91 (A): N 122.400 122.400 123.284 -0.884 RESID 91 (A): HA 4.020 4.020 3.941 0.079 RESID 91 (A): C 178.700 178.700 179.341 -0.641 RESID 91 (A): CA 54.000 54.000 54.874 -0.874 RESID 91 (A): CB 18.000 18.000 18.233 -0.233 RESID 91 (A): H 7.610 7.610 7.401 0.209 RESID 92 (A): N 118.000 118.000 118.944 -0.944 RESID 92 (A): HA 3.670 3.670 4.306 -0.636 RESID 92 (A): C 177.900 177.900 178.313 -0.413 RESID 92 (A): CA 53.900 53.900 53.791 0.109 RESID 92 (A): CB 17.900 17.900 18.500 -0.600 RESID 92 (A): H 7.740 7.740 8.109 -0.369 RESID 93 (K): N 114.600 114.600 117.035 -2.435 RESID 93 (K): HA 3.770 3.770 4.194 -0.424 RESID 93 (K): C 177.000 177.000 177.189 -0.189 RESID 93 (K): CA 57.500 57.500 57.985 -0.485 RESID 93 (K): CB 31.800 31.800 32.233 -0.433 RESID 93 (K): H 7.200 7.200 7.578 -0.378 RESID 94 (S): N 113.000 113.000 113.186 -0.186 RESID 94 (S): HA 4.450 4.450 4.534 -0.084 RESID 94 (S): C 174.500 174.500 173.973 0.527 RESID 94 (S): CA 58.800 58.800 58.488 0.312 RESID 94 (S): CB 63.900 63.900 65.927 -2.027 RESID 94 (S): H 7.530 7.530 7.920 -0.390 RESID 95 (V): N 122.100 122.100 120.541 1.559 RESID 95 (V): HA 3.940 3.940 4.252 -0.312 RESID 95 (V): C 175.400 175.400 173.433 1.967 RESID 95 (V): CA 63.200 63.200 61.641 1.559 RESID 95 (V): CB 31.500 31.500 33.128 -1.628 RESID 95 (V): H 7.440 7.440 7.349 0.091 RESID 96 (K): N 126.300 126.300 126.181 0.119 RESID 96 (K): HA 4.400 4.400 4.491 -0.091 RESID 96 (K): C 176.000 176.000 175.055 0.945 RESID 96 (K): CA 55.500 55.500 54.784 0.716 RESID 96 (K): CB 32.500 32.500 34.944 -2.444 RESID 96 (K): H 8.470 8.470 8.384 0.086 RESID 97 (L): N 123.400 123.400 124.273 -0.873 RESID 97 (L): HA 4.410 4.410 4.254 0.156 RESID 97 (L): C 176.700 176.700 177.949 -1.249 RESID 97 (L): CA 54.400 54.400 56.152 -1.752 RESID 97 (L): CB 42.300 42.300 41.313 0.987 RESID 97 (L): H 8.140 8.140 8.249 -0.109 RESID 98 (E): N 121.400 121.400 124.740 -3.340 RESID 98 (E): HA 4.340 4.340 3.881 0.459 RESID 98 (E): C 175.900 175.900 175.727 0.173 RESID 98 (E): CA 56.200 56.200 58.734 -2.534 RESID 98 (E): CB 30.100 30.100 29.492 0.608 RESID 98 (E): H 8.320 8.320 8.997 -0.677 RESID 99 (R): N 122.800 122.800 120.156 2.644 RESID 99 (R): HA 4.810 4.810 4.685 0.125 RESID 99 (R): C 173.900 173.900 173.935 -0.035 RESID 99 (R): CA 53.600 53.600 53.660 -0.060 RESID 99 (R): CB 29.900 29.900 31.146 -1.246 RESID 99 (R): H 8.280 8.280 8.006 0.274 RESID 100 (P): HA 4.520 4.520 4.491 0.029 RESID 100 (P): C 176.700 176.700 176.017 0.683 RESID 100 (P): CA 62.800 62.800 62.518 0.282 RESID 100 (P): CB 31.700 31.700 32.401 -0.701 RESID 101 (V): N 120.500 120.500 121.899 -1.399 RESID 101 (V): HA 4.130 4.130 4.071 0.059 RESID 101 (V): C 176.000 176.000 176.402 -0.402 RESID 101 (V): CA 62.100 62.100 63.428 -1.328 RESID 101 (V): CB 32.200 32.200 31.765 0.435 RESID 101 (V): H 8.230 8.230 8.415 -0.185 RESID 102 (R): N 124.600 124.600 126.235 -1.635 RESID 102 (R): HA 4.420 4.420 4.601 -0.181 RESID 102 (R): C 176.400 176.400 176.409 -0.009 RESID 102 (R): CA 55.900 55.900 55.710 0.190 RESID 102 (R): CB 30.700 30.700 31.494 -0.794 RESID 102 (R): H 8.390 8.390 8.885 -0.495 RESID 103 (G): N 110.400 110.400 107.777 2.623 RESID 103 (G): C 172.900 172.900 172.689 0.211 RESID 103 (G): CA 45.000 45.000 44.922 0.078 RESID 103 (G): H 8.400 8.400 8.159 0.241 N HA C CA CB H RESID 6 (S): 2.820 -0.177 1.424 0.328 -0.751 -0.041 RESID 7 (A): 0.013 -0.328 1.022 0.421 -1.586 -0.130 RESID 8 (N): -1.186 0.020 -0.973 -0.765 -0.633 -0.215 RESID 9 (A): 2.622 -0.256 0.320 0.153 -1.240 0.368 RESID 10 (E): 1.594 0.450 -1.484 -2.313 1.433 -0.443 RESID 11 (D): 0.962 -0.055 0.485 0.506 -1.576 0.113 RESID 12 (A): 0.892 0.845 1.904 -0.077 1.763 0.333 RESID 13 (Q): 1.129 -0.094 -0.748 -0.155 -0.392 -0.009 RESID 14 (E): 1.167 -0.016 -0.748 -0.868 0.345 -0.241 RESID 15 (F): 0.984 0.115 -0.095 0.368 -0.265 0.586 RESID 16 (S): 2.026 0.446 -0.832 -1.609 1.192 0.910 RESID 17 (D): 0.304 0.052 2.655 0.797 -0.919 0.340 RESID 18 (V): 1.130 -0.445 0.014 2.312 -0.838 0.639 RESID 19 (E): 0.693 -0.309 -0.314 0.316 -1.011 0.232 RESID 20 (R): 0.279 -0.145 0.773 0.315 -0.221 0.438 RESID 21 (A): 0.469 0.267 -0.284 0.215 -0.580 0.275 RESID 22 (I): -0.580 -0.009 -0.470 0.369 -0.249 0.322 RESID 23 (E): 0.007 -0.170 -1.135 0.367 0.098 0.536 RESID 24 (T): 1.193 -0.160 0.088 0.610 -0.739 0.765 RESID 25 (L): 2.440 -0.179 -0.006 1.260 -0.174 0.448 RESID 26 (I): -0.553 0.029 -0.374 0.419 -0.842 0.343 RESID 27 (K): 0.058 -0.010 0.683 0.432 0.536 0.473 RESID 28 (N): -0.214 -0.081 -1.525 1.302 1.618 0.235 RESID 29 (F): -3.045 0.183 -0.692 -0.569 -0.176 -0.208 RESID 30 (H): -2.531 0.206 -0.030 -1.295 -0.077 0.485 RESID 31 (Q): 0.557 0.035 -1.175 -0.510 -0.420 0.156 RESID 32 (Y): -1.710 -0.159 -1.364 -0.144 -0.726 -0.229 RESID 33 (S): -1.044 0.183 0.841 -0.249 2.223 -0.445 RESID 34 (V): 1.265 0.073 1.113 0.213 -0.119 0.694 RESID 35 (E): 4.375 -0.100 0.446 0.991 -0.963 0.359 RESID 36 (G): 1.224 ----- -0.263 0.270 ----- 0.538 RESID 37 (G): 2.057 ----- -1.298 1.347 ----- -0.278 RESID 38 (K): 0.819 0.722 -0.368 -2.991 1.523 0.277 RESID 39 (E): 0.844 0.270 -0.704 -0.692 -0.298 0.547 RESID 40 (T): 1.496 0.269 1.043 -0.197 1.266 -0.128 RESID 41 (L): -0.122 0.412 1.663 -0.417 -1.175 0.146 RESID 42 (T): 3.750 0.013 0.864 0.828 -1.744 1.298 RESID 43 (P): ----- -0.107 -0.332 0.228 -0.138 ----- RESID 44 (S): -1.331 -0.142 -0.134 -0.736 -0.545 -0.582 RESID 45 (E): 1.699 0.004 0.569 0.772 0.402 -0.291 RESID 46 (L): -3.729 0.076 -1.160 -0.897 -1.083 0.474 RESID 47 (R): 1.115 -0.128 0.215 0.271 -0.834 0.178 RESID 48 (D): 2.499 -0.017 -1.716 -0.182 -1.657 0.230 RESID 49 (L): 4.210 -0.816 0.670 1.724 0.143 0.425 RESID 50 (V): -2.257 -0.102 0.355 -0.409 0.630 0.462 RESID 51 (T): 1.078 -0.120 -0.341 0.946 0.250 0.397 RESID 52 (Q): -2.843 -0.038 0.968 -0.309 -1.006 -0.087 RESID 53 (Q): -2.654 0.288 0.900 -1.030 -2.807 0.494 RESID 54 (L): -0.846 0.371 1.903 1.469 0.423 0.574 RESID 55 (P): ----- 0.155 0.972 0.777 -1.078 ----- RESID 56 (H): 0.357 0.046 -0.229 0.059 -1.152 1.570 RESID 57 (L): -2.505 0.045 -0.180 -0.351 0.409 -0.340 RESID 58 (M): 2.067 -0.287 -1.569 0.820 -2.316 0.292 RESID 59 (P): ----- -0.311 0.539 0.934 -0.820 ----- RESID 60 (S): -4.167 0.058 -1.132 -0.082 -0.356 -0.242 RESID 61 (N): 2.246 0.394 0.788 -2.267 -0.167 -1.088 RESID 62 (C): 1.758 -0.043 -0.913 -1.721 -2.853 0.441 RESID 63 (G): 2.436 ----- -0.181 -1.274 ----- 0.158 RESID 64 (L): 4.030 -0.179 -0.257 0.252 0.758 0.411 RESID 65 (E): 0.273 -0.241 0.944 1.998 -1.086 0.906 RESID 66 (E): -1.002 0.096 -0.364 -0.175 -0.429 -0.501 RESID 67 (K): 1.329 0.103 0.488 -0.118 0.138 0.300 RESID 68 (I): -0.719 -0.131 0.149 0.270 -0.232 0.985 RESID 69 (A): 1.465 0.158 0.615 -0.427 -0.122 -0.085 RESID 70 (N): -0.876 0.247 -0.464 -1.004 -0.801 0.045 RESID 71 (L): 4.770 -0.309 1.032 1.657 -0.064 0.141 RESID 72 (G): -1.055 ----- 0.134 1.270 ----- 0.338 RESID 73 (S): -0.609 0.241 0.253 0.149 0.137 -0.303 RESID 74 (C): -2.141 0.143 -1.134 -0.243 -1.390 0.450 RESID 75 (N): -6.265 0.159 -1.531 -1.359 0.255 -0.568 RESID 76 (D): -0.330 -0.013 -0.942 -0.802 0.371 0.133 RESID 77 (S): -0.889 -0.184 -0.476 0.344 -0.222 0.679 RESID 78 (K): 1.960 0.636 -0.824 -1.312 2.986 0.439 RESID 79 (L): 0.042 0.476 -0.790 -1.612 -0.913 0.434 RESID 80 (E): 2.806 -0.041 0.155 0.734 -0.518 0.506 RESID 81 (F): -1.272 0.401 0.794 -0.023 -0.431 0.755 RESID 82 (R): -2.111 -0.025 -0.265 0.309 -0.098 0.225 RESID 83 (S): 0.926 0.169 -0.943 0.546 -0.204 0.163 RESID 84 (F): -1.364 -0.022 -1.561 -1.258 -0.271 -0.725 RESID 85 (W): 0.527 -0.356 ----- -0.815 -0.328 0.394 RESID 86 (E): 1.670 0.206 0.271 -0.204 0.329 0.046 RESID 87 (L): 2.734 -0.018 0.486 1.657 -0.605 0.439 RESID 88 (I): -4.821 0.098 -0.189 -1.724 -1.380 0.978 RESID 89 (G): 0.887 ----- 0.648 -1.519 ----- -0.071 RESID 90 (E): -0.871 -0.160 0.180 0.454 -0.719 -0.002 RESID 91 (A): -0.884 0.079 -0.641 -0.874 -0.233 0.209 RESID 92 (A): -0.944 -0.636 -0.413 0.109 -0.600 -0.369 RESID 93 (K): -2.435 -0.424 -0.189 -0.485 -0.433 -0.378 RESID 94 (S): -0.186 -0.084 0.527 0.312 -2.027 -0.390 RESID 95 (V): 1.559 -0.312 1.967 1.559 -1.628 0.091 RESID 96 (K): 0.119 -0.091 0.945 0.716 -2.444 0.086 RESID 97 (L): -0.873 0.156 -1.249 -1.752 0.987 -0.109 RESID 98 (E): -3.340 0.459 0.173 -2.534 0.608 -0.677 RESID 99 (R): 2.644 0.125 -0.035 -0.060 -1.246 0.274 RESID 100 (P): ----- 0.029 0.683 0.282 -0.701 ----- RESID 101 (V): -1.399 0.059 -0.402 -1.328 0.435 -0.185 RESID 102 (R): -1.635 -0.181 -0.009 0.190 -0.794 -0.495 RESID 103 (G): 2.623 ----- 0.211 0.078 ----- 0.241 DATA CS_STAT_INFO N RMS: 2.065 ppm Count: 95 Average Difference: -0.234 +/- 2.063 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 95 Average Difference: 0.005 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.906 ppm Count: 98 Average Difference: 0.037 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 99 Average Difference: 0.067 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 93 Average Difference: 0.363 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 95 Average Difference: -0.188 +/- 0.446 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 122.110 1.990 RESID 5 (R): HA 4.050 4.050 4.315 -0.265 RESID 5 (R): C 173.800 173.800 176.236 -2.436 RESID 5 (R): CA 56.000 56.000 56.651 -0.652 RESID 5 (R): CB 30.700 30.700 30.556 0.144 RESID 5 (R): H 8.570 8.570 8.370 0.200 RESID 6 (S): N 117.500 117.500 115.562 1.938 RESID 6 (S): HA 4.510 4.510 4.331 0.179 RESID 6 (S): C 174.100 174.100 174.072 0.028 RESID 6 (S): CA 58.000 58.000 58.328 -0.328 RESID 6 (S): CB 63.700 63.700 63.931 -0.231 RESID 6 (S): H 8.370 8.370 7.636 0.734 RESID 7 (A): N 125.900 125.900 127.245 -1.345 RESID 7 (A): HA 4.400 4.400 4.878 -0.478 RESID 7 (A): C 177.200 177.200 176.378 0.822 RESID 7 (A): CA 52.600 52.600 51.489 1.111 RESID 7 (A): CB 19.000 19.000 19.197 -0.197 RESID 7 (A): H 8.410 8.410 8.531 -0.121 RESID 8 (N): N 117.400 117.400 117.979 -0.579 RESID 8 (N): HA 4.770 4.770 4.732 0.038 RESID 8 (N): C 174.900 174.900 175.252 -0.352 RESID 8 (N): CA 52.900 52.900 53.305 -0.405 RESID 8 (N): CB 38.800 38.800 40.145 -1.345 RESID 8 (N): H 8.360 8.360 8.774 -0.414 RESID 9 (A): N 124.400 124.400 123.113 1.287 RESID 9 (A): HA 4.350 4.350 4.697 -0.347 RESID 9 (A): C 177.800 177.800 177.568 0.232 RESID 9 (A): CA 52.700 52.700 51.974 0.726 RESID 9 (A): CB 18.900 18.900 19.234 -0.334 RESID 9 (A): H 8.270 8.270 8.045 0.225 RESID 10 (E): N 119.300 119.300 119.639 -0.339 RESID 10 (E): HA 4.310 4.310 4.114 0.196 RESID 10 (E): C 176.400 176.400 176.911 -0.511 RESID 10 (E): CA 56.900 56.900 58.299 -1.399 RESID 10 (E): CB 29.600 29.600 29.582 0.018 RESID 10 (E): H 8.470 8.470 8.831 -0.361 RESID 11 (D): N 120.600 120.600 117.335 3.265 RESID 11 (D): HA 4.610 4.610 4.807 -0.197 RESID 11 (D): C 176.100 176.100 177.150 -1.050 RESID 11 (D): CA 54.300 54.300 54.438 -0.138 RESID 11 (D): CB 40.800 40.800 41.929 -1.129 RESID 11 (D): H 8.200 8.200 8.334 -0.134 RESID 12 (A): N 123.800 123.800 122.180 1.620 RESID 12 (A): HA 4.090 4.090 3.643 0.447 RESID 12 (A): C 177.800 177.800 177.765 0.035 RESID 12 (A): CA 52.500 52.500 53.807 -1.307 RESID 12 (A): CB 18.800 18.800 16.424 2.376 RESID 12 (A): H 8.070 8.070 8.330 -0.260 RESID 13 (Q): N 118.500 118.500 114.298 4.202 RESID 13 (Q): HA 4.270 4.270 3.949 0.321 RESID 13 (Q): C 175.700 175.700 175.644 0.056 RESID 13 (Q): CA 55.900 55.900 58.326 -2.426 RESID 13 (Q): CB 29.100 29.100 27.149 1.951 RESID 13 (Q): H 8.230 8.230 8.169 0.061 RESID 14 (E): N 120.600 120.600 116.841 3.759 RESID 14 (E): HA 4.300 4.300 4.311 -0.011 RESID 14 (E): C 175.800 175.800 177.071 -1.271 RESID 14 (E): CA 55.800 55.800 56.954 -1.154 RESID 14 (E): CB 29.900 29.900 30.371 -0.471 RESID 14 (E): H 8.100 8.100 7.851 0.249 RESID 15 (F): N 121.100 121.100 118.464 2.636 RESID 15 (F): HA 4.880 4.880 4.941 -0.061 RESID 15 (F): C 176.900 176.900 176.438 0.462 RESID 15 (F): CA 55.300 55.300 55.263 0.037 RESID 15 (F): CB 39.300 39.300 39.331 -0.031 RESID 15 (F): H 8.030 8.030 7.702 0.328 RESID 16 (S): N 119.400 119.400 118.393 1.007 RESID 16 (S): HA 4.850 4.850 4.366 0.484 RESID 16 (S): C 174.800 174.800 175.785 -0.985 RESID 16 (S): CA 57.000 57.000 57.761 -0.761 RESID 16 (S): CB 65.600 65.600 64.474 1.126 RESID 16 (S): H 9.530 9.530 8.825 0.705 RESID 17 (D): N 121.300 121.300 123.148 -1.848 RESID 17 (D): HA 4.550 4.550 4.425 0.125 RESID 17 (D): C 179.700 179.700 177.996 1.704 RESID 17 (D): CA 58.000 58.000 57.663 0.337 RESID 17 (D): CB 39.500 39.500 40.669 -1.169 RESID 17 (D): H 9.270 9.270 9.039 0.231 RESID 18 (V): N 120.600 120.600 118.895 1.705 RESID 18 (V): HA 3.680 3.680 3.939 -0.259 RESID 18 (V): C 176.900 176.900 176.888 0.012 RESID 18 (V): CA 66.500 66.500 64.732 1.768 RESID 18 (V): CB 31.900 31.900 32.468 -0.568 RESID 18 (V): H 8.230 8.230 7.966 0.264 RESID 19 (E): N 121.000 121.000 119.712 1.288 RESID 19 (E): HA 3.740 3.740 4.140 -0.400 RESID 19 (E): C 178.600 178.600 178.956 -0.356 RESID 19 (E): CA 60.000 60.000 59.193 0.807 RESID 19 (E): CB 28.700 28.700 29.603 -0.903 RESID 19 (E): H 8.180 8.180 7.952 0.228 RESID 20 (R): N 118.100 118.100 118.404 -0.304 RESID 20 (R): HA 4.300 4.300 4.337 -0.037 RESID 20 (R): C 178.700 178.700 178.321 0.379 RESID 20 (R): CA 59.100 59.100 59.067 0.033 RESID 20 (R): CB 29.700 29.700 29.849 -0.149 RESID 20 (R): H 8.920 8.920 8.562 0.358 RESID 21 (A): N 123.800 123.800 123.181 0.619 RESID 21 (A): HA 4.420 4.420 4.116 0.304 RESID 21 (A): C 179.300 179.300 179.621 -0.321 RESID 21 (A): CA 55.200 55.200 55.152 0.048 RESID 21 (A): CB 17.900 17.900 18.642 -0.742 RESID 21 (A): H 8.060 8.060 7.526 0.534 RESID 22 (I): N 118.200 118.200 118.332 -0.132 RESID 22 (I): HA 3.720 3.720 3.846 -0.126 RESID 22 (I): C 177.500 177.500 178.412 -0.912 RESID 22 (I): CA 66.000 66.000 65.730 0.270 RESID 22 (I): CB 37.400 37.400 37.719 -0.319 RESID 22 (I): H 8.010 8.010 7.613 0.397 RESID 23 (E): N 120.100 120.100 119.761 0.339 RESID 23 (E): HA 3.960 3.960 4.041 -0.081 RESID 23 (E): C 178.000 178.000 179.133 -1.133 RESID 23 (E): CA 60.300 60.300 60.198 0.102 RESID 23 (E): CB 29.500 29.500 29.395 0.105 RESID 23 (E): H 8.450 8.450 7.971 0.479 RESID 24 (T): N 117.300 117.300 117.120 0.180 RESID 24 (T): HA 4.010 4.010 4.217 -0.207 RESID 24 (T): C 177.000 177.000 176.984 0.016 RESID 24 (T): CA 67.100 67.100 67.265 -0.165 RESID 24 (T): CB 68.200 68.200 68.712 -0.512 RESID 24 (T): H 8.720 8.720 8.469 0.251 RESID 25 (L): N 123.400 123.400 121.693 1.707 RESID 25 (L): HA 4.280 4.280 4.255 0.025 RESID 25 (L): C 178.200 178.200 179.060 -0.860 RESID 25 (L): CA 59.300 59.300 57.984 1.316 RESID 25 (L): CB 41.700 41.700 41.535 0.165 RESID 25 (L): H 8.150 8.150 8.175 -0.025 RESID 26 (I): N 119.500 119.500 121.339 -1.839 RESID 26 (I): HA 4.000 4.000 3.908 0.092 RESID 26 (I): C 177.900 177.900 178.554 -0.654 RESID 26 (I): CA 64.100 64.100 66.112 -2.012 RESID 26 (I): CB 37.300 37.300 37.950 -0.650 RESID 26 (I): H 8.510 8.510 8.587 -0.077 RESID 27 (K): N 120.500 120.500 117.842 2.658 RESID 27 (K): HA 4.150 4.150 4.154 -0.004 RESID 27 (K): C 179.600 179.600 179.583 0.017 RESID 27 (K): CA 60.100 60.100 58.904 1.196 RESID 27 (K): CB 32.000 32.000 31.588 0.412 RESID 27 (K): H 9.000 9.000 8.684 0.316 RESID 28 (N): N 117.300 117.300 116.692 0.608 RESID 28 (N): HA 4.560 4.560 4.781 -0.221 RESID 28 (N): C 176.000 176.000 176.855 -0.855 RESID 28 (N): CA 57.700 57.700 55.541 2.159 RESID 28 (N): CB 40.300 40.300 39.039 1.261 RESID 28 (N): H 7.990 7.990 7.812 0.178 RESID 29 (F): N 119.100 119.100 122.099 -2.999 RESID 29 (F): HA 3.910 3.910 3.698 0.212 RESID 29 (F): C 176.200 176.200 176.818 -0.618 RESID 29 (F): CA 61.200 61.200 61.305 -0.105 RESID 29 (F): CB 38.600 38.600 39.033 -0.433 RESID 29 (F): H 7.990 7.990 8.099 -0.109 RESID 30 (H): N 114.700 114.700 115.769 -1.069 RESID 30 (H): HA 4.320 4.320 4.219 0.101 RESID 30 (H): C 177.400 177.400 177.148 0.252 RESID 30 (H): CA 58.500 58.500 59.389 -0.888 RESID 30 (H): CB 29.600 29.600 29.877 -0.277 RESID 30 (H): H 8.180 8.180 7.814 0.366 RESID 31 (Q): N 118.500 118.500 117.326 1.174 RESID 31 (Q): HA 4.080 4.080 4.141 -0.061 RESID 31 (Q): C 176.600 176.600 176.849 -0.249 RESID 31 (Q): CA 57.800 57.800 57.983 -0.183 RESID 31 (Q): CB 28.400 28.400 28.566 -0.166 RESID 31 (Q): H 8.280 8.280 7.974 0.306 RESID 32 (Y): N 115.700 115.700 119.203 -3.503 RESID 32 (Y): HA 4.210 4.210 4.469 -0.259 RESID 32 (Y): C 174.800 174.800 176.187 -1.387 RESID 32 (Y): CA 59.700 59.700 59.339 0.361 RESID 32 (Y): CB 38.700 38.700 40.396 -1.696 RESID 32 (Y): H 7.410 7.410 7.777 -0.367 RESID 33 (S): N 114.000 114.000 117.280 -3.280 RESID 33 (S): HA 4.530 4.530 4.299 0.231 RESID 33 (S): C 175.000 175.000 174.147 0.853 RESID 33 (S): CA 57.200 57.200 59.854 -2.654 RESID 33 (S): CB 63.200 63.200 61.866 1.334 RESID 33 (S): H 7.260 7.260 7.619 -0.359 RESID 34 (V): N 126.600 126.600 124.476 2.124 RESID 34 (V): HA 4.010 4.010 4.066 -0.056 RESID 34 (V): C 177.800 177.800 176.741 1.059 RESID 34 (V): CA 64.400 64.400 63.570 0.830 RESID 34 (V): CB 32.100 32.100 32.962 -0.862 RESID 34 (V): H 8.490 8.490 8.452 0.038 RESID 35 (E): N 122.100 122.100 120.249 1.851 RESID 35 (E): HA 4.250 4.250 4.304 -0.054 RESID 35 (E): C 177.800 177.800 177.114 0.686 RESID 35 (E): CA 57.500 57.500 57.088 0.412 RESID 35 (E): CB 29.800 29.800 30.375 -0.575 RESID 35 (E): H 8.980 8.980 8.779 0.201 RESID 36 (G): N 108.500 108.500 107.359 1.141 RESID 36 (G): C 175.000 175.000 173.535 1.465 RESID 36 (G): CA 45.300 45.300 44.008 1.292 RESID 36 (G): H 8.490 8.490 7.532 0.958 RESID 37 (G): N 108.700 108.700 105.493 3.207 RESID 37 (G): C 174.100 174.100 175.040 -0.940 RESID 37 (G): CA 45.800 45.800 44.725 1.075 RESID 37 (G): H 8.140 8.140 7.917 0.224 RESID 38 (K): N 118.000 118.000 120.961 -2.961 RESID 38 (K): HA 4.470 4.470 4.220 0.250 RESID 38 (K): C 176.000 176.000 177.402 -1.402 RESID 38 (K): CA 56.100 56.100 57.439 -1.339 RESID 38 (K): CB 32.700 32.700 32.550 0.150 RESID 38 (K): H 8.050 8.050 8.710 -0.660 RESID 39 (E): N 118.100 118.100 117.066 1.034 RESID 39 (E): HA 4.560 4.560 4.882 -0.322 RESID 39 (E): C 175.600 175.600 175.771 -0.171 RESID 39 (E): CA 56.800 56.800 56.002 0.798 RESID 39 (E): CB 30.200 30.200 30.031 0.169 RESID 39 (E): H 8.630 8.630 8.673 -0.043 RESID 40 (T): N 108.100 108.100 109.447 -1.347 RESID 40 (T): HA 5.160 5.160 4.897 0.263 RESID 40 (T): C 173.400 173.400 172.361 1.039 RESID 40 (T): CA 59.300 59.300 59.641 -0.341 RESID 40 (T): CB 72.100 72.100 71.145 0.954 RESID 40 (T): H 7.490 7.490 7.922 -0.432 RESID 41 (L): N 120.700 120.700 119.312 1.388 RESID 41 (L): HA 5.040 5.040 4.441 0.599 RESID 41 (L): C 177.000 177.000 174.991 2.009 RESID 41 (L): CA 53.300 53.300 53.340 -0.040 RESID 41 (L): CB 45.300 45.300 46.629 -1.329 RESID 41 (L): H 8.660 8.660 8.558 0.102 RESID 42 (T): N 113.500 113.500 111.233 2.267 RESID 42 (T): HA 5.000 5.000 4.904 0.096 RESID 42 (T): C 174.100 174.100 173.083 1.017 RESID 42 (T): CA 59.800 59.800 58.898 0.902 RESID 42 (T): CB 68.100 68.100 70.151 -2.051 RESID 42 (T): H 9.130 9.130 7.994 1.136 RESID 43 (P): HA 4.150 4.150 4.134 0.016 RESID 43 (P): C 178.600 178.600 178.463 0.137 RESID 43 (P): CA 66.200 66.200 65.891 0.309 RESID 43 (P): CB 31.700 31.700 31.852 -0.152 RESID 44 (S): N 111.600 111.600 112.107 -0.507 RESID 44 (S): HA 4.170 4.170 4.266 -0.096 RESID 44 (S): C 176.200 176.200 175.737 0.463 RESID 44 (S): CA 61.500 61.500 61.349 0.152 RESID 44 (S): CB 62.200 62.200 63.197 -0.997 RESID 44 (S): H 8.090 8.090 7.837 0.254 RESID 45 (E): N 123.900 123.900 120.337 3.563 RESID 45 (E): HA 4.260 4.260 4.276 -0.016 RESID 45 (E): C 179.000 179.000 177.942 1.058 RESID 45 (E): CA 59.100 59.100 57.801 1.299 RESID 45 (E): CB 29.700 29.700 29.416 0.284 RESID 45 (E): H 7.700 7.700 7.836 -0.136 RESID 46 (L): N 118.900 118.900 122.568 -3.668 RESID 46 (L): HA 4.080 4.080 4.035 0.045 RESID 46 (L): C 177.600 177.600 178.521 -0.921 RESID 46 (L): CA 57.300 57.300 58.020 -0.721 RESID 46 (L): CB 40.900 40.900 42.104 -1.204 RESID 46 (L): H 8.400 8.400 7.864 0.536 RESID 47 (R): N 119.300 119.300 115.515 3.785 RESID 47 (R): HA 3.770 3.770 4.096 -0.326 RESID 47 (R): C 178.900 178.900 177.492 1.408 RESID 47 (R): CA 60.000 60.000 58.191 1.808 RESID 47 (R): CB 29.000 29.000 29.461 -0.461 RESID 47 (R): H 8.260 8.260 7.757 0.503 RESID 48 (D): N 122.300 122.300 120.363 1.937 RESID 48 (D): HA 4.430 4.430 4.594 -0.164 RESID 48 (D): C 176.700 176.700 177.756 -1.056 RESID 48 (D): CA 57.500 57.500 56.557 0.943 RESID 48 (D): CB 39.400 39.400 41.392 -1.992 RESID 48 (D): H 8.160 8.160 7.271 0.889 RESID 49 (L): N 122.600 122.600 118.464 4.136 RESID 49 (L): HA 3.170 3.170 3.965 -0.795 RESID 49 (L): C 179.100 179.100 178.384 0.716 RESID 49 (L): CA 59.000 59.000 57.808 1.192 RESID 49 (L): CB 41.300 41.300 41.223 0.077 RESID 49 (L): H 7.980 7.980 8.224 -0.244 RESID 50 (V): N 118.200 118.200 118.861 -0.661 RESID 50 (V): HA 3.550 3.550 3.691 -0.141 RESID 50 (V): C 178.800 178.800 178.196 0.604 RESID 50 (V): CA 66.400 66.400 66.946 -0.546 RESID 50 (V): CB 31.500 31.500 30.760 0.740 RESID 50 (V): H 8.390 8.390 7.703 0.687 RESID 51 (T): N 115.000 115.000 113.233 1.767 RESID 51 (T): HA 3.990 3.990 4.174 -0.184 RESID 51 (T): C 176.000 176.000 176.302 -0.302 RESID 51 (T): CA 65.800 65.800 64.415 1.385 RESID 51 (T): CB 68.900 68.900 68.575 0.325 RESID 51 (T): H 8.480 8.480 7.637 0.843 RESID 52 (Q): N 116.400 116.400 120.241 -3.841 RESID 52 (Q): HA 4.250 4.250 4.205 0.045 RESID 52 (Q): C 178.300 178.300 177.863 0.437 RESID 52 (Q): CA 57.800 57.800 58.581 -0.781 RESID 52 (Q): CB 28.500 28.500 29.265 -0.765 RESID 52 (Q): H 8.180 8.180 8.249 -0.069 RESID 53 (Q): N 112.100 112.100 114.241 -2.141 RESID 53 (Q): HA 4.850 4.850 4.537 0.313 RESID 53 (Q): C 176.900 176.900 176.368 0.532 RESID 53 (Q): CA 55.000 55.000 56.329 -1.329 RESID 53 (Q): CB 28.400 28.400 30.944 -2.544 RESID 53 (Q): H 8.490 8.490 8.037 0.453 RESID 54 (L): N 119.800 119.800 120.159 -0.359 RESID 54 (L): HA 5.250 5.250 4.895 0.355 RESID 54 (L): C 176.900 176.900 175.090 1.810 RESID 54 (L): CA 53.900 53.900 52.431 1.469 RESID 54 (L): CB 42.100 42.100 41.550 0.550 RESID 54 (L): H 7.920 7.920 7.503 0.417 RESID 55 (P): HA 4.470 4.470 4.247 0.223 RESID 55 (P): C 178.300 178.300 177.192 1.108 RESID 55 (P): CA 65.300 65.300 64.793 0.507 RESID 55 (P): CB 30.700 30.700 31.733 -1.032 RESID 56 (H): N 116.500 116.500 116.009 0.491 RESID 56 (H): HA 4.590 4.590 4.563 0.027 RESID 56 (H): C 176.300 176.300 176.515 -0.215 RESID 56 (H): CA 57.800 57.800 58.169 -0.369 RESID 56 (H): CB 28.300 28.300 29.549 -1.249 RESID 56 (H): H 9.770 9.770 8.249 1.521 RESID 57 (L): N 116.600 116.600 119.156 -2.556 RESID 57 (L): HA 4.330 4.330 4.285 0.045 RESID 57 (L): C 176.400 176.400 176.861 -0.461 RESID 57 (L): CA 55.400 55.400 55.775 -0.375 RESID 57 (L): CB 42.500 42.500 42.882 -0.382 RESID 57 (L): H 7.830 7.830 8.015 -0.185 RESID 58 (M): N 118.000 118.000 118.348 -0.348 RESID 58 (M): HA 4.540 4.540 4.778 -0.238 RESID 58 (M): C 171.600 171.600 173.367 -1.767 RESID 58 (M): CA 53.500 53.500 52.851 0.649 RESID 58 (M): CB 32.700 32.700 33.461 -0.761 RESID 58 (M): H 7.970 7.970 7.773 0.197 RESID 59 (P): HA 4.450 4.450 4.449 0.001 RESID 59 (P): C 177.400 177.400 178.519 -1.119 RESID 59 (P): CA 63.100 63.100 62.111 0.989 RESID 59 (P): CB 31.900 31.900 32.661 -0.761 RESID 60 (S): N 114.900 114.900 115.654 -0.754 RESID 60 (S): HA 4.340 4.340 3.991 0.349 RESID 60 (S): C 174.700 174.700 176.443 -1.743 RESID 60 (S): CA 59.100 59.100 61.519 -2.419 RESID 60 (S): CB 63.200 63.200 62.524 0.676 RESID 60 (S): H 8.360 8.360 8.763 -0.403 RESID 61 (N): N 120.800 120.800 119.071 1.729 RESID 61 (N): HA 4.810 4.810 4.519 0.291 RESID 61 (N): C 175.500 175.500 176.257 -0.757 RESID 61 (N): CA 53.000 53.000 55.502 -2.502 RESID 61 (N): CB 37.900 37.900 38.323 -0.423 RESID 61 (N): H 7.990 7.990 8.095 -0.105 RESID 62 (C): N 117.800 117.800 115.530 2.270 RESID 62 (C): HA 4.590 4.590 4.419 0.171 RESID 62 (C): C 175.300 175.300 174.474 0.826 RESID 62 (C): CA 59.200 59.200 60.527 -1.327 RESID 62 (C): CB 27.400 27.400 28.397 -0.997 RESID 62 (C): H 8.260 8.260 7.926 0.334 RESID 63 (G): N 111.300 111.300 108.268 3.032 RESID 63 (G): C 175.600 175.600 174.926 0.674 RESID 63 (G): CA 46.300 46.300 44.875 1.425 RESID 63 (G): H 8.520 8.520 7.742 0.778 RESID 64 (L): N 122.400 122.400 119.549 2.851 RESID 64 (L): HA 4.050 4.050 4.226 -0.176 RESID 64 (L): C 177.900 177.900 177.871 0.029 RESID 64 (L): CA 57.600 57.600 56.001 1.599 RESID 64 (L): CB 42.000 42.000 41.380 0.619 RESID 64 (L): H 7.910 7.910 8.340 -0.430 RESID 65 (E): N 117.900 117.900 116.526 1.374 RESID 65 (E): HA 3.910 3.910 4.018 -0.108 RESID 65 (E): C 179.100 179.100 177.126 1.974 RESID 65 (E): CA 60.000 60.000 58.102 1.898 RESID 65 (E): CB 28.400 28.400 28.639 -0.239 RESID 65 (E): H 8.660 8.660 8.394 0.266 RESID 66 (E): N 120.000 120.000 120.241 -0.241 RESID 66 (E): HA 4.120 4.120 4.029 0.091 RESID 66 (E): C 178.200 178.200 178.017 0.183 RESID 66 (E): CA 59.100 59.100 59.239 -0.139 RESID 66 (E): CB 29.100 29.100 29.485 -0.385 RESID 66 (E): H 8.220 8.220 7.638 0.582 RESID 67 (K): N 119.300 119.300 115.644 3.656 RESID 67 (K): HA 4.140 4.140 4.133 0.007 RESID 67 (K): C 179.400 179.400 178.072 1.328 RESID 67 (K): CA 58.900 58.900 57.282 1.617 RESID 67 (K): CB 32.100 32.100 31.550 0.550 RESID 67 (K): H 7.780 7.780 7.962 -0.182 RESID 68 (I): N 118.400 118.400 119.730 -1.330 RESID 68 (I): HA 3.720 3.720 3.899 -0.179 RESID 68 (I): C 177.800 177.800 177.114 0.686 RESID 68 (I): CA 64.500 64.500 63.159 1.341 RESID 68 (I): CB 37.300 37.300 38.208 -0.908 RESID 68 (I): H 8.230 8.230 7.570 0.660 RESID 69 (A): N 122.900 122.900 122.909 -0.009 RESID 69 (A): HA 4.220 4.220 3.966 0.254 RESID 69 (A): C 179.600 179.600 179.506 0.094 RESID 69 (A): CA 54.400 54.400 55.292 -0.892 RESID 69 (A): CB 17.900 17.900 18.242 -0.342 RESID 69 (A): H 8.070 8.070 8.078 -0.008 RESID 70 (N): N 115.400 115.400 116.120 -0.720 RESID 70 (N): HA 4.870 4.870 4.590 0.280 RESID 70 (N): C 176.500 176.500 176.899 -0.399 RESID 70 (N): CA 54.300 54.300 54.986 -0.687 RESID 70 (N): CB 38.700 38.700 38.781 -0.081 RESID 70 (N): H 7.880 7.880 8.513 -0.633 RESID 71 (L): N 120.600 120.600 115.325 5.275 RESID 71 (L): HA 4.330 4.330 4.648 -0.318 RESID 71 (L): C 178.300 178.300 177.647 0.653 RESID 71 (L): CA 56.300 56.300 54.910 1.390 RESID 71 (L): CB 42.300 42.300 42.801 -0.501 RESID 71 (L): H 7.820 7.820 7.597 0.223 RESID 72 (G): N 106.800 106.800 109.422 -2.622 RESID 72 (G): C 174.400 174.400 175.612 -1.212 RESID 72 (G): CA 45.700 45.700 44.585 1.115 RESID 72 (G): H 8.240 8.240 8.231 0.009 RESID 73 (S): N 115.600 115.600 117.543 -1.943 RESID 73 (S): HA 4.570 4.570 4.457 0.113 RESID 73 (S): C 175.000 175.000 175.476 -0.476 RESID 73 (S): CA 58.900 58.900 58.334 0.566 RESID 73 (S): CB 63.600 63.600 62.289 1.311 RESID 73 (S): H 8.220 8.220 8.760 -0.540 RESID 74 (C): N 119.300 119.300 122.098 -2.798 RESID 74 (C): HA 4.650 4.650 4.479 0.171 RESID 74 (C): C 174.500 174.500 175.311 -0.811 RESID 74 (C): CA 58.700 58.700 57.925 0.775 RESID 74 (C): CB 27.700 27.700 24.558 3.143 RESID 74 (C): H 8.260 8.260 8.252 0.008 RESID 75 (N): N 120.000 120.000 121.870 -1.870 RESID 75 (N): HA 4.840 4.840 4.510 0.330 RESID 75 (N): C 174.700 174.700 176.880 -2.180 RESID 75 (N): CA 53.800 53.800 56.352 -2.553 RESID 75 (N): CB 38.900 38.900 38.828 0.073 RESID 75 (N): H 8.430 8.430 8.246 0.184 RESID 76 (D): N 119.200 119.200 119.350 -0.150 RESID 76 (D): HA 4.670 4.670 4.603 0.067 RESID 76 (D): C 175.500 175.500 177.422 -1.922 RESID 76 (D): CA 54.400 54.400 55.882 -1.482 RESID 76 (D): CB 40.600 40.600 40.941 -0.341 RESID 76 (D): H 8.300 8.300 8.624 -0.324 RESID 77 (S): N 112.800 112.800 114.621 -1.821 RESID 77 (S): HA 4.260 4.260 4.408 -0.148 RESID 77 (S): C 173.300 173.300 173.801 -0.501 RESID 77 (S): CA 59.000 59.000 58.535 0.466 RESID 77 (S): CB 63.100 63.100 63.507 -0.407 RESID 77 (S): H 8.220 8.220 7.603 0.617 RESID 78 (K): N 120.600 120.600 118.487 2.113 RESID 78 (K): HA 4.560 4.560 3.997 0.563 RESID 78 (K): C 175.300 175.300 175.850 -0.550 RESID 78 (K): CA 55.600 55.600 57.133 -1.533 RESID 78 (K): CB 33.300 33.300 31.354 1.946 RESID 78 (K): H 7.930 7.930 7.549 0.381 RESID 79 (L): N 123.700 123.700 123.654 0.046 RESID 79 (L): HA 4.780 4.780 4.372 0.408 RESID 79 (L): C 176.100 176.100 177.001 -0.901 RESID 79 (L): CA 54.200 54.200 55.070 -0.870 RESID 79 (L): CB 42.000 42.000 43.565 -1.565 RESID 79 (L): H 9.020 9.020 8.906 0.114 RESID 80 (E): N 121.200 121.200 116.909 4.291 RESID 80 (E): HA 4.900 4.900 5.022 -0.122 RESID 80 (E): C 177.100 177.100 177.209 -0.109 RESID 80 (E): CA 55.200 55.200 53.927 1.273 RESID 80 (E): CB 31.600 31.600 32.332 -0.732 RESID 80 (E): H 8.630 8.630 8.054 0.576 RESID 81 (F): N 123.500 123.500 122.318 1.182 RESID 81 (F): HA 3.530 3.530 3.279 0.251 RESID 81 (F): C 177.000 177.000 176.880 0.120 RESID 81 (F): CA 62.300 62.300 62.413 -0.113 RESID 81 (F): CB 38.500 38.500 39.136 -0.636 RESID 81 (F): H 9.360 9.360 8.465 0.895 RESID 82 (R): N 116.500 116.500 119.067 -2.567 RESID 82 (R): HA 4.040 4.040 4.025 0.015 RESID 82 (R): C 178.000 178.000 178.521 -0.521 RESID 82 (R): CA 59.200 59.200 59.152 0.048 RESID 82 (R): CB 29.200 29.200 29.061 0.139 RESID 82 (R): H 8.940 8.940 8.823 0.117 RESID 83 (S): N 115.700 115.700 114.027 1.673 RESID 83 (S): HA 4.510 4.510 4.272 0.238 RESID 83 (S): C 175.800 175.800 176.406 -0.606 RESID 83 (S): CA 61.700 61.700 61.410 0.290 RESID 83 (S): CB 62.700 62.700 63.106 -0.406 RESID 83 (S): H 7.610 7.610 7.788 -0.178 RESID 84 (F): N 122.200 122.200 122.631 -0.431 RESID 84 (F): HA 4.220 4.220 4.338 -0.118 RESID 84 (F): C 175.000 175.000 176.386 -1.386 RESID 84 (F): CA 60.000 60.000 60.206 -0.206 RESID 84 (F): CB 39.200 39.200 39.544 -0.344 RESID 84 (F): H 7.490 7.490 7.532 -0.042 RESID 85 (W): N 120.700 120.700 120.990 -0.290 RESID 85 (W): HA 3.760 3.760 3.917 -0.157 RESID 85 (W): CA 59.800 59.800 60.849 -1.049 RESID 85 (W): CB 29.200 29.200 29.442 -0.242 RESID 85 (W): H 8.770 8.770 8.799 -0.029 RESID 86 (E): N 119.100 119.100 116.978 2.122 RESID 86 (E): HA 4.080 4.080 3.888 0.192 RESID 86 (E): C 179.100 179.100 177.770 1.330 RESID 86 (E): CA 59.300 59.300 59.327 -0.027 RESID 86 (E): CB 29.500 29.500 29.172 0.328 RESID 86 (E): H 8.150 8.150 8.147 0.003 RESID 87 (L): N 120.800 120.800 118.212 2.588 RESID 87 (L): HA 4.050 4.050 4.145 -0.095 RESID 87 (L): C 178.900 178.900 178.192 0.708 RESID 87 (L): CA 57.900 57.900 55.905 1.995 RESID 87 (L): CB 41.300 41.300 42.831 -1.531 RESID 87 (L): H 7.600 7.600 7.330 0.270 RESID 88 (I): N 115.200 115.200 120.732 -5.532 RESID 88 (I): HA 3.580 3.580 3.220 0.360 RESID 88 (I): C 177.300 177.300 177.504 -0.204 RESID 88 (I): CA 63.000 63.000 65.419 -2.419 RESID 88 (I): CB 35.600 35.600 36.784 -1.184 RESID 88 (I): H 7.960 7.960 7.965 -0.005 RESID 89 (G): N 108.100 108.100 107.301 0.799 RESID 89 (G): C 175.700 175.700 174.459 1.241 RESID 89 (G): CA 45.400 45.400 46.885 -1.485 RESID 89 (G): H 7.620 7.620 7.788 -0.168 RESID 90 (E): N 120.000 120.000 120.414 -0.414 RESID 90 (E): HA 3.960 3.960 4.188 -0.228 RESID 90 (E): C 179.100 179.100 178.653 0.447 RESID 90 (E): CA 58.200 58.200 57.532 0.668 RESID 90 (E): CB 28.800 28.800 29.567 -0.767 RESID 90 (E): H 7.410 7.410 7.085 0.325 RESID 91 (A): N 122.400 122.400 123.445 -1.045 RESID 91 (A): HA 4.020 4.020 3.897 0.123 RESID 91 (A): C 178.700 178.700 178.765 -0.065 RESID 91 (A): CA 54.000 54.000 54.886 -0.887 RESID 91 (A): CB 18.000 18.000 18.270 -0.270 RESID 91 (A): H 7.610 7.610 8.094 -0.484 RESID 92 (A): N 118.000 118.000 116.760 1.240 RESID 92 (A): HA 3.670 3.670 4.361 -0.691 RESID 92 (A): C 177.900 177.900 177.590 0.310 RESID 92 (A): CA 53.900 53.900 53.358 0.542 RESID 92 (A): CB 17.900 17.900 18.482 -0.582 RESID 92 (A): H 7.740 7.740 7.909 -0.169 RESID 93 (K): N 114.600 114.600 116.068 -1.468 RESID 93 (K): HA 3.770 3.770 4.307 -0.537 RESID 93 (K): C 177.000 177.000 177.775 -0.775 RESID 93 (K): CA 57.500 57.500 56.515 0.985 RESID 93 (K): CB 31.800 31.800 32.672 -0.872 RESID 93 (K): H 7.200 7.200 7.567 -0.367 RESID 94 (S): N 113.000 113.000 114.446 -1.446 RESID 94 (S): HA 4.450 4.450 4.338 0.112 RESID 94 (S): C 174.500 174.500 175.312 -0.812 RESID 94 (S): CA 58.800 58.800 60.362 -1.562 RESID 94 (S): CB 63.900 63.900 64.401 -0.501 RESID 94 (S): H 7.530 7.530 7.752 -0.222 RESID 95 (V): N 122.100 122.100 120.382 1.718 RESID 95 (V): HA 3.940 3.940 4.276 -0.336 RESID 95 (V): C 175.400 175.400 173.370 2.030 RESID 95 (V): CA 63.200 63.200 61.226 1.974 RESID 95 (V): CB 31.500 31.500 32.382 -0.882 RESID 95 (V): H 7.440 7.440 7.799 -0.359 RESID 96 (K): N 126.300 126.300 127.129 -0.829 RESID 96 (K): HA 4.400 4.400 4.548 -0.148 RESID 96 (K): C 176.000 176.000 175.775 0.225 RESID 96 (K): CA 55.500 55.500 55.490 0.010 RESID 96 (K): CB 32.500 32.500 35.037 -2.537 RESID 96 (K): H 8.470 8.470 8.264 0.206 RESID 97 (L): N 123.400 123.400 124.023 -0.623 RESID 97 (L): HA 4.410 4.410 4.589 -0.179 RESID 97 (L): C 176.700 176.700 176.768 -0.068 RESID 97 (L): CA 54.400 54.400 54.023 0.378 RESID 97 (L): CB 42.300 42.300 39.733 2.567 RESID 97 (L): H 8.140 8.140 8.620 -0.480 RESID 98 (E): N 121.400 121.400 121.885 -0.485 RESID 98 (E): HA 4.340 4.340 4.339 0.001 RESID 98 (E): C 175.900 175.900 176.393 -0.493 RESID 98 (E): CA 56.200 56.200 56.134 0.066 RESID 98 (E): CB 30.100 30.100 28.537 1.563 RESID 98 (E): H 8.320 8.320 8.371 -0.051 RESID 99 (R): N 122.800 122.800 121.016 1.784 RESID 99 (R): HA 4.810 4.810 4.246 0.564 RESID 99 (R): C 173.900 173.900 175.440 -1.540 RESID 99 (R): CA 53.600 53.600 57.454 -3.854 RESID 99 (R): CB 29.900 29.900 28.496 1.404 RESID 99 (R): H 8.280 8.280 8.003 0.277 RESID 100 (P): HA 4.520 4.520 4.411 0.109 RESID 100 (P): C 176.700 176.700 175.572 1.128 RESID 100 (P): CA 62.800 62.800 62.895 -0.095 RESID 100 (P): CB 31.700 31.700 32.186 -0.486 RESID 101 (V): N 120.500 120.500 119.605 0.895 RESID 101 (V): HA 4.130 4.130 4.270 -0.140 RESID 101 (V): C 176.000 176.000 176.114 -0.114 RESID 101 (V): CA 62.100 62.100 61.382 0.718 RESID 101 (V): CB 32.200 32.200 34.047 -1.847 RESID 101 (V): H 8.230 8.230 8.227 0.003 RESID 102 (R): N 124.600 124.600 125.929 -1.329 RESID 102 (R): HA 4.420 4.420 4.374 0.046 RESID 102 (R): C 176.400 176.400 175.978 0.422 RESID 102 (R): CA 55.900 55.900 55.581 0.319 RESID 102 (R): CB 30.700 30.700 30.415 0.285 RESID 102 (R): H 8.390 8.390 8.681 -0.291 RESID 103 (G): N 110.400 110.400 108.252 2.148 RESID 103 (G): C 172.900 172.900 174.067 -1.167 RESID 103 (G): CA 45.000 45.000 46.800 -1.800 RESID 103 (G): H 8.400 8.400 8.421 -0.021 N HA C CA CB H RESID 6 (S): 1.938 0.179 0.028 -0.328 -0.231 0.734 RESID 7 (A): -1.345 -0.478 0.822 1.111 -0.197 -0.121 RESID 8 (N): -0.579 0.038 -0.352 -0.405 -1.345 -0.414 RESID 9 (A): 1.287 -0.347 0.232 0.726 -0.334 0.225 RESID 10 (E): -0.339 0.196 -0.511 -1.399 0.018 -0.361 RESID 11 (D): 3.265 -0.197 -1.050 -0.138 -1.129 -0.134 RESID 12 (A): 1.620 0.447 0.035 -1.307 2.376 -0.260 RESID 13 (Q): 4.202 0.321 0.056 -2.426 1.951 0.061 RESID 14 (E): 3.759 -0.011 -1.271 -1.154 -0.471 0.249 RESID 15 (F): 2.636 -0.061 0.462 0.037 -0.031 0.328 RESID 16 (S): 1.007 0.484 -0.985 -0.761 1.126 0.705 RESID 17 (D): -1.848 0.125 1.704 0.337 -1.169 0.231 RESID 18 (V): 1.705 -0.259 0.012 1.768 -0.568 0.264 RESID 19 (E): 1.288 -0.400 -0.356 0.807 -0.903 0.228 RESID 20 (R): -0.304 -0.037 0.379 0.033 -0.149 0.358 RESID 21 (A): 0.619 0.304 -0.321 0.048 -0.742 0.534 RESID 22 (I): -0.132 -0.126 -0.912 0.270 -0.319 0.397 RESID 23 (E): 0.339 -0.081 -1.133 0.102 0.105 0.479 RESID 24 (T): 0.180 -0.207 0.016 -0.165 -0.512 0.251 RESID 25 (L): 1.707 0.025 -0.860 1.316 0.165 -0.025 RESID 26 (I): -1.839 0.092 -0.654 -2.012 -0.650 -0.077 RESID 27 (K): 2.658 -0.004 0.017 1.196 0.412 0.316 RESID 28 (N): 0.608 -0.221 -0.855 2.159 1.261 0.178 RESID 29 (F): -2.999 0.212 -0.618 -0.105 -0.433 -0.109 RESID 30 (H): -1.069 0.101 0.252 -0.888 -0.277 0.366 RESID 31 (Q): 1.174 -0.061 -0.249 -0.183 -0.166 0.306 RESID 32 (Y): -3.503 -0.259 -1.387 0.361 -1.696 -0.367 RESID 33 (S): -3.280 0.231 0.853 -2.654 1.334 -0.359 RESID 34 (V): 2.124 -0.056 1.059 0.830 -0.862 0.038 RESID 35 (E): 1.851 -0.054 0.686 0.412 -0.575 0.201 RESID 36 (G): 1.141 ----- 1.465 1.292 ----- 0.958 RESID 37 (G): 3.207 ----- -0.940 1.075 ----- 0.224 RESID 38 (K): -2.961 0.250 -1.402 -1.339 0.150 -0.660 RESID 39 (E): 1.034 -0.322 -0.171 0.798 0.169 -0.043 RESID 40 (T): -1.347 0.263 1.039 -0.341 0.954 -0.432 RESID 41 (L): 1.388 0.599 2.009 -0.040 -1.329 0.102 RESID 42 (T): 2.267 0.096 1.017 0.902 -2.051 1.136 RESID 43 (P): ----- 0.016 0.137 0.309 -0.152 ----- RESID 44 (S): -0.507 -0.096 0.463 0.152 -0.997 0.254 RESID 45 (E): 3.563 -0.016 1.058 1.299 0.284 -0.136 RESID 46 (L): -3.668 0.045 -0.921 -0.721 -1.204 0.536 RESID 47 (R): 3.785 -0.326 1.408 1.808 -0.461 0.503 RESID 48 (D): 1.937 -0.164 -1.056 0.943 -1.992 0.889 RESID 49 (L): 4.136 -0.795 0.716 1.192 0.077 -0.244 RESID 50 (V): -0.661 -0.141 0.604 -0.546 0.740 0.687 RESID 51 (T): 1.767 -0.184 -0.302 1.385 0.325 0.843 RESID 52 (Q): -3.841 0.045 0.437 -0.781 -0.765 -0.069 RESID 53 (Q): -2.141 0.313 0.532 -1.329 -2.544 0.453 RESID 54 (L): -0.359 0.355 1.810 1.469 0.550 0.417 RESID 55 (P): ----- 0.223 1.108 0.507 -1.032 ----- RESID 56 (H): 0.491 0.027 -0.215 -0.369 -1.249 1.521 RESID 57 (L): -2.556 0.045 -0.461 -0.375 -0.382 -0.185 RESID 58 (M): -0.348 -0.238 -1.767 0.649 -0.761 0.197 RESID 59 (P): ----- 0.001 -1.119 0.989 -0.761 ----- RESID 60 (S): -0.754 0.349 -1.743 -2.419 0.676 -0.403 RESID 61 (N): 1.729 0.291 -0.757 -2.502 -0.423 -0.105 RESID 62 (C): 2.270 0.171 0.826 -1.327 -0.997 0.334 RESID 63 (G): 3.032 ----- 0.674 1.425 ----- 0.778 RESID 64 (L): 2.851 -0.176 0.029 1.599 0.619 -0.430 RESID 65 (E): 1.374 -0.108 1.974 1.898 -0.239 0.266 RESID 66 (E): -0.241 0.091 0.183 -0.139 -0.385 0.582 RESID 67 (K): 3.656 0.007 1.328 1.617 0.550 -0.182 RESID 68 (I): -1.330 -0.179 0.686 1.341 -0.908 0.660 RESID 69 (A): -0.009 0.254 0.094 -0.892 -0.342 -0.008 RESID 70 (N): -0.720 0.280 -0.399 -0.687 -0.081 -0.633 RESID 71 (L): 5.275 -0.318 0.653 1.390 -0.501 0.223 RESID 72 (G): -2.622 ----- -1.212 1.115 ----- 0.009 RESID 73 (S): -1.943 0.113 -0.476 0.566 1.311 -0.540 RESID 74 (C): -2.798 0.171 -0.811 0.775 3.143 0.008 RESID 75 (N): -1.870 0.330 -2.180 -2.553 0.073 0.184 RESID 76 (D): -0.150 0.067 -1.922 -1.482 -0.341 -0.324 RESID 77 (S): -1.821 -0.148 -0.501 0.466 -0.407 0.617 RESID 78 (K): 2.113 0.563 -0.550 -1.533 1.946 0.381 RESID 79 (L): 0.046 0.408 -0.901 -0.870 -1.565 0.114 RESID 80 (E): 4.291 -0.122 -0.109 1.273 -0.732 0.576 RESID 81 (F): 1.182 0.251 0.120 -0.113 -0.636 0.895 RESID 82 (R): -2.567 0.015 -0.521 0.048 0.139 0.117 RESID 83 (S): 1.673 0.238 -0.606 0.290 -0.406 -0.178 RESID 84 (F): -0.431 -0.118 -1.386 -0.206 -0.344 -0.042 RESID 85 (W): -0.290 -0.157 ----- -1.049 -0.242 -0.029 RESID 86 (E): 2.122 0.192 1.330 -0.027 0.328 0.003 RESID 87 (L): 2.588 -0.095 0.708 1.995 -1.531 0.270 RESID 88 (I): -5.532 0.360 -0.204 -2.419 -1.184 -0.005 RESID 89 (G): 0.799 ----- 1.241 -1.485 ----- -0.168 RESID 90 (E): -0.414 -0.228 0.447 0.668 -0.767 0.325 RESID 91 (A): -1.045 0.123 -0.065 -0.887 -0.270 -0.484 RESID 92 (A): 1.240 -0.691 0.310 0.542 -0.582 -0.169 RESID 93 (K): -1.468 -0.537 -0.775 0.985 -0.872 -0.367 RESID 94 (S): -1.446 0.112 -0.812 -1.562 -0.501 -0.222 RESID 95 (V): 1.718 -0.336 2.030 1.974 -0.882 -0.359 RESID 96 (K): -0.829 -0.148 0.225 0.010 -2.537 0.206 RESID 97 (L): -0.623 -0.179 -0.068 0.378 2.567 -0.480 RESID 98 (E): -0.485 0.001 -0.493 0.066 1.563 -0.051 RESID 99 (R): 1.784 0.564 -1.540 -3.854 1.404 0.277 RESID 100 (P): ----- 0.109 1.128 -0.095 -0.486 ----- RESID 101 (V): 0.895 -0.140 -0.114 0.718 -1.847 0.003 RESID 102 (R): -1.329 0.046 0.422 0.319 0.285 -0.291 RESID 103 (G): 2.148 ----- -1.167 -1.800 ----- -0.021 DATA CS_STAT_INFO N RMS: 2.167 ppm Count: 95 Average Difference: -0.391 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 95 Average Difference: 0.010 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 98 Average Difference: 0.069 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 99 Average Difference: 0.006 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 93 Average Difference: 0.233 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 95 Average Difference: -0.134 +/- 0.410 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 122.673 1.427 RESID 5 (R): HA 4.050 4.050 4.211 -0.161 RESID 5 (R): C 173.800 173.800 176.463 -2.663 RESID 5 (R): CA 56.000 56.000 56.864 -0.864 RESID 5 (R): CB 30.700 30.700 30.060 0.640 RESID 5 (R): H 8.570 8.570 8.511 0.059 RESID 6 (S): N 117.500 117.500 122.978 -5.478 RESID 6 (S): HA 4.510 4.510 4.660 -0.150 RESID 6 (S): C 174.100 174.100 174.509 -0.409 RESID 6 (S): CA 58.000 58.000 58.068 -0.068 RESID 6 (S): CB 63.700 63.700 62.766 0.934 RESID 6 (S): H 8.370 8.370 8.709 -0.339 RESID 7 (A): N 125.900 125.900 124.149 1.751 RESID 7 (A): HA 4.400 4.400 3.960 0.440 RESID 7 (A): C 177.200 177.200 178.566 -1.366 RESID 7 (A): CA 52.600 52.600 55.283 -2.683 RESID 7 (A): CB 19.000 19.000 18.838 0.162 RESID 7 (A): H 8.410 8.410 7.575 0.835 RESID 8 (N): N 117.400 117.400 115.210 2.190 RESID 8 (N): HA 4.770 4.770 4.348 0.422 RESID 8 (N): C 174.900 174.900 175.700 -0.800 RESID 8 (N): CA 52.900 52.900 56.539 -3.639 RESID 8 (N): CB 38.800 38.800 38.212 0.588 RESID 8 (N): H 8.360 8.360 8.536 -0.176 RESID 9 (A): N 124.400 124.400 119.570 4.830 RESID 9 (A): HA 4.350 4.350 4.690 -0.340 RESID 9 (A): C 177.800 177.800 178.327 -0.527 RESID 9 (A): CA 52.700 52.700 52.978 -0.278 RESID 9 (A): CB 18.900 18.900 19.131 -0.231 RESID 9 (A): H 8.270 8.270 7.918 0.352 RESID 10 (E): N 119.300 119.300 117.710 1.590 RESID 10 (E): HA 4.310 4.310 4.329 -0.019 RESID 10 (E): C 176.400 176.400 177.455 -1.055 RESID 10 (E): CA 56.900 56.900 57.371 -0.471 RESID 10 (E): CB 29.600 29.600 30.188 -0.588 RESID 10 (E): H 8.470 8.470 7.856 0.614 RESID 11 (D): N 120.600 120.600 119.902 0.698 RESID 11 (D): HA 4.610 4.610 4.641 -0.031 RESID 11 (D): C 176.100 176.100 175.979 0.121 RESID 11 (D): CA 54.300 54.300 54.398 -0.098 RESID 11 (D): CB 40.800 40.800 41.278 -0.478 RESID 11 (D): H 8.200 8.200 8.140 0.060 RESID 12 (A): N 123.800 123.800 120.733 3.067 RESID 12 (A): HA 4.090 4.090 3.377 0.713 RESID 12 (A): C 177.800 177.800 175.991 1.809 RESID 12 (A): CA 52.500 52.500 53.052 -0.552 RESID 12 (A): CB 18.800 18.800 16.987 1.813 RESID 12 (A): H 8.070 8.070 7.880 0.190 RESID 13 (Q): N 118.500 118.500 113.952 4.548 RESID 13 (Q): HA 4.270 4.270 4.312 -0.042 RESID 13 (Q): C 175.700 175.700 176.185 -0.485 RESID 13 (Q): CA 55.900 55.900 55.649 0.251 RESID 13 (Q): CB 29.100 29.100 30.030 -0.930 RESID 13 (Q): H 8.230 8.230 7.902 0.328 RESID 14 (E): N 120.600 120.600 119.917 0.683 RESID 14 (E): HA 4.300 4.300 4.134 0.166 RESID 14 (E): C 175.800 175.800 176.399 -0.599 RESID 14 (E): CA 55.800 55.800 57.129 -1.329 RESID 14 (E): CB 29.900 29.900 29.555 0.344 RESID 14 (E): H 8.100 8.100 8.203 -0.103 RESID 15 (F): N 121.100 121.100 117.864 3.236 RESID 15 (F): HA 4.880 4.880 4.737 0.143 RESID 15 (F): C 176.900 176.900 176.372 0.528 RESID 15 (F): CA 55.300 55.300 55.888 -0.588 RESID 15 (F): CB 39.300 39.300 39.049 0.251 RESID 15 (F): H 8.030 8.030 7.114 0.916 RESID 16 (S): N 119.400 119.400 116.094 3.306 RESID 16 (S): HA 4.850 4.850 4.390 0.460 RESID 16 (S): C 174.800 174.800 175.525 -0.725 RESID 16 (S): CA 57.000 57.000 58.586 -1.586 RESID 16 (S): CB 65.600 65.600 64.745 0.855 RESID 16 (S): H 9.530 9.530 8.891 0.639 RESID 17 (D): N 121.300 121.300 124.374 -3.074 RESID 17 (D): HA 4.550 4.550 4.469 0.081 RESID 17 (D): C 179.700 179.700 177.965 1.735 RESID 17 (D): CA 58.000 58.000 57.853 0.147 RESID 17 (D): CB 39.500 39.500 40.742 -1.242 RESID 17 (D): H 9.270 9.270 9.045 0.225 RESID 18 (V): N 120.600 120.600 119.449 1.151 RESID 18 (V): HA 3.680 3.680 3.907 -0.227 RESID 18 (V): C 176.900 176.900 177.055 -0.155 RESID 18 (V): CA 66.500 66.500 65.056 1.444 RESID 18 (V): CB 31.900 31.900 32.185 -0.285 RESID 18 (V): H 8.230 8.230 7.744 0.486 RESID 19 (E): N 121.000 121.000 119.550 1.450 RESID 19 (E): HA 3.740 3.740 4.058 -0.318 RESID 19 (E): C 178.600 178.600 178.913 -0.313 RESID 19 (E): CA 60.000 60.000 60.179 -0.180 RESID 19 (E): CB 28.700 28.700 29.355 -0.655 RESID 19 (E): H 8.180 8.180 8.622 -0.442 RESID 20 (R): N 118.100 118.100 117.245 0.855 RESID 20 (R): HA 4.300 4.300 4.446 -0.146 RESID 20 (R): C 178.700 178.700 178.464 0.236 RESID 20 (R): CA 59.100 59.100 58.897 0.203 RESID 20 (R): CB 29.700 29.700 29.914 -0.214 RESID 20 (R): H 8.920 8.920 8.725 0.195 RESID 21 (A): N 123.800 123.800 123.889 -0.089 RESID 21 (A): HA 4.420 4.420 4.167 0.253 RESID 21 (A): C 179.300 179.300 179.644 -0.344 RESID 21 (A): CA 55.200 55.200 54.922 0.278 RESID 21 (A): CB 17.900 17.900 18.161 -0.261 RESID 21 (A): H 8.060 8.060 7.604 0.456 RESID 22 (I): N 118.200 118.200 118.391 -0.191 RESID 22 (I): HA 3.720 3.720 3.725 -0.005 RESID 22 (I): C 177.500 177.500 178.428 -0.928 RESID 22 (I): CA 66.000 66.000 65.761 0.239 RESID 22 (I): CB 37.400 37.400 37.850 -0.450 RESID 22 (I): H 8.010 8.010 7.728 0.282 RESID 23 (E): N 120.100 120.100 119.331 0.769 RESID 23 (E): HA 3.960 3.960 4.145 -0.185 RESID 23 (E): C 178.000 178.000 179.343 -1.343 RESID 23 (E): CA 60.300 60.300 59.782 0.518 RESID 23 (E): CB 29.500 29.500 29.699 -0.199 RESID 23 (E): H 8.450 8.450 7.770 0.680 RESID 24 (T): N 117.300 117.300 116.335 0.965 RESID 24 (T): HA 4.010 4.010 4.252 -0.242 RESID 24 (T): C 177.000 177.000 177.052 -0.052 RESID 24 (T): CA 67.100 67.100 66.809 0.291 RESID 24 (T): CB 68.200 68.200 68.925 -0.726 RESID 24 (T): H 8.720 8.720 8.390 0.330 RESID 25 (L): N 123.400 123.400 120.876 2.524 RESID 25 (L): HA 4.280 4.280 4.435 -0.155 RESID 25 (L): C 178.200 178.200 178.184 0.016 RESID 25 (L): CA 59.300 59.300 58.087 1.213 RESID 25 (L): CB 41.700 41.700 41.794 -0.094 RESID 25 (L): H 8.150 8.150 7.915 0.235 RESID 26 (I): N 119.500 119.500 118.647 0.853 RESID 26 (I): HA 4.000 4.000 4.239 -0.239 RESID 26 (I): C 177.900 177.900 178.235 -0.335 RESID 26 (I): CA 64.100 64.100 62.270 1.830 RESID 26 (I): CB 37.300 37.300 38.390 -1.090 RESID 26 (I): H 8.510 8.510 7.706 0.804 RESID 27 (K): N 120.500 120.500 121.207 -0.707 RESID 27 (K): HA 4.150 4.150 4.218 -0.068 RESID 27 (K): C 179.600 179.600 178.534 1.066 RESID 27 (K): CA 60.100 60.100 59.328 0.772 RESID 27 (K): CB 32.000 32.000 31.567 0.433 RESID 27 (K): H 9.000 9.000 8.514 0.486 RESID 28 (N): N 117.300 117.300 117.243 0.057 RESID 28 (N): HA 4.560 4.560 4.675 -0.115 RESID 28 (N): C 176.000 176.000 177.026 -1.026 RESID 28 (N): CA 57.700 57.700 56.376 1.324 RESID 28 (N): CB 40.300 40.300 38.393 1.907 RESID 28 (N): H 7.990 7.990 7.985 0.005 RESID 29 (F): N 119.100 119.100 121.462 -2.362 RESID 29 (F): HA 3.910 3.910 3.673 0.237 RESID 29 (F): C 176.200 176.200 176.557 -0.357 RESID 29 (F): CA 61.200 61.200 62.295 -1.095 RESID 29 (F): CB 38.600 38.600 38.512 0.088 RESID 29 (F): H 7.990 7.990 8.107 -0.117 RESID 30 (H): N 114.700 114.700 114.718 -0.018 RESID 30 (H): HA 4.320 4.320 4.356 -0.036 RESID 30 (H): C 177.400 177.400 176.810 0.590 RESID 30 (H): CA 58.500 58.500 58.797 -0.297 RESID 30 (H): CB 29.600 29.600 29.537 0.063 RESID 30 (H): H 8.180 8.180 7.927 0.253 RESID 31 (Q): N 118.500 118.500 118.371 0.129 RESID 31 (Q): HA 4.080 4.080 4.118 -0.038 RESID 31 (Q): C 176.600 176.600 177.681 -1.081 RESID 31 (Q): CA 57.800 57.800 58.303 -0.503 RESID 31 (Q): CB 28.400 28.400 28.847 -0.447 RESID 31 (Q): H 8.280 8.280 7.964 0.316 RESID 32 (Y): N 115.700 115.700 117.721 -2.021 RESID 32 (Y): HA 4.210 4.210 4.341 -0.131 RESID 32 (Y): C 174.800 174.800 176.207 -1.407 RESID 32 (Y): CA 59.700 59.700 60.250 -0.550 RESID 32 (Y): CB 38.700 38.700 39.332 -0.632 RESID 32 (Y): H 7.410 7.410 8.150 -0.740 RESID 33 (S): N 114.000 114.000 114.371 -0.371 RESID 33 (S): HA 4.530 4.530 4.335 0.196 RESID 33 (S): C 175.000 175.000 174.559 0.441 RESID 33 (S): CA 57.200 57.200 59.126 -1.926 RESID 33 (S): CB 63.200 63.200 62.006 1.194 RESID 33 (S): H 7.260 7.260 7.725 -0.465 RESID 34 (V): N 126.600 126.600 126.640 -0.040 RESID 34 (V): HA 4.010 4.010 4.126 -0.116 RESID 34 (V): C 177.800 177.800 176.697 1.103 RESID 34 (V): CA 64.400 64.400 63.098 1.302 RESID 34 (V): CB 32.100 32.100 32.403 -0.303 RESID 34 (V): H 8.490 8.490 8.698 -0.208 RESID 35 (E): N 122.100 122.100 118.113 3.987 RESID 35 (E): HA 4.250 4.250 4.451 -0.201 RESID 35 (E): C 177.800 177.800 177.178 0.622 RESID 35 (E): CA 57.500 57.500 56.069 1.431 RESID 35 (E): CB 29.800 29.800 30.905 -1.105 RESID 35 (E): H 8.980 8.980 8.859 0.121 RESID 36 (G): N 108.500 108.500 106.953 1.547 RESID 36 (G): C 175.000 175.000 174.685 0.315 RESID 36 (G): CA 45.300 45.300 44.487 0.813 RESID 36 (G): H 8.490 8.490 7.543 0.947 RESID 37 (G): N 108.700 108.700 105.688 3.012 RESID 37 (G): C 174.100 174.100 175.523 -1.423 RESID 37 (G): CA 45.800 45.800 44.419 1.381 RESID 37 (G): H 8.140 8.140 8.384 -0.244 RESID 38 (K): N 118.000 118.000 117.190 0.810 RESID 38 (K): HA 4.470 4.470 3.717 0.753 RESID 38 (K): C 176.000 176.000 176.225 -0.225 RESID 38 (K): CA 56.100 56.100 58.899 -2.799 RESID 38 (K): CB 32.700 32.700 30.752 1.948 RESID 38 (K): H 8.050 8.050 8.021 0.029 RESID 39 (E): N 118.100 118.100 115.689 2.411 RESID 39 (E): HA 4.560 4.560 4.632 -0.072 RESID 39 (E): C 175.600 175.600 176.193 -0.593 RESID 39 (E): CA 56.800 56.800 57.081 -0.281 RESID 39 (E): CB 30.200 30.200 30.804 -0.604 RESID 39 (E): H 8.630 8.630 8.251 0.379 RESID 40 (T): N 108.100 108.100 109.291 -1.191 RESID 40 (T): HA 5.160 5.160 4.787 0.373 RESID 40 (T): C 173.400 173.400 172.153 1.247 RESID 40 (T): CA 59.300 59.300 59.650 -0.350 RESID 40 (T): CB 72.100 72.100 71.874 0.227 RESID 40 (T): H 7.490 7.490 7.819 -0.329 RESID 41 (L): N 120.700 120.700 123.742 -3.042 RESID 41 (L): HA 5.040 5.040 4.539 0.501 RESID 41 (L): C 177.000 177.000 175.543 1.457 RESID 41 (L): CA 53.300 53.300 54.164 -0.864 RESID 41 (L): CB 45.300 45.300 45.125 0.175 RESID 41 (L): H 8.660 8.660 8.574 0.086 RESID 42 (T): N 113.500 113.500 117.612 -4.112 RESID 42 (T): HA 5.000 5.000 4.898 0.102 RESID 42 (T): C 174.100 174.100 174.062 0.038 RESID 42 (T): CA 59.800 59.800 59.232 0.568 RESID 42 (T): CB 68.100 68.100 69.640 -1.540 RESID 42 (T): H 9.130 9.130 9.187 -0.057 RESID 43 (P): HA 4.150 4.150 4.156 -0.006 RESID 43 (P): C 178.600 178.600 179.001 -0.401 RESID 43 (P): CA 66.200 66.200 66.119 0.081 RESID 43 (P): CB 31.700 31.700 31.730 -0.030 RESID 44 (S): N 111.600 111.600 112.157 -0.557 RESID 44 (S): HA 4.170 4.170 4.252 -0.082 RESID 44 (S): C 176.200 176.200 176.505 -0.305 RESID 44 (S): CA 61.500 61.500 61.660 -0.160 RESID 44 (S): CB 62.200 62.200 62.941 -0.741 RESID 44 (S): H 8.090 8.090 8.662 -0.572 RESID 45 (E): N 123.900 123.900 121.815 2.085 RESID 45 (E): HA 4.260 4.260 4.276 -0.016 RESID 45 (E): C 179.000 179.000 178.266 0.734 RESID 45 (E): CA 59.100 59.100 58.312 0.787 RESID 45 (E): CB 29.700 29.700 29.453 0.247 RESID 45 (E): H 7.700 7.700 7.743 -0.043 RESID 46 (L): N 118.900 118.900 122.763 -3.863 RESID 46 (L): HA 4.080 4.080 3.959 0.121 RESID 46 (L): C 177.600 177.600 178.836 -1.236 RESID 46 (L): CA 57.300 57.300 58.312 -1.012 RESID 46 (L): CB 40.900 40.900 41.987 -1.087 RESID 46 (L): H 8.400 8.400 8.595 -0.195 RESID 47 (R): N 119.300 119.300 118.143 1.157 RESID 47 (R): HA 3.770 3.770 3.937 -0.167 RESID 47 (R): C 178.900 178.900 178.536 0.364 RESID 47 (R): CA 60.000 60.000 59.688 0.312 RESID 47 (R): CB 29.000 29.000 29.800 -0.800 RESID 47 (R): H 8.260 8.260 8.357 -0.097 RESID 48 (D): N 122.300 122.300 120.460 1.840 RESID 48 (D): HA 4.430 4.430 4.460 -0.030 RESID 48 (D): C 176.700 176.700 178.266 -1.566 RESID 48 (D): CA 57.500 57.500 57.243 0.257 RESID 48 (D): CB 39.400 39.400 40.892 -1.492 RESID 48 (D): H 8.160 8.160 7.848 0.312 RESID 49 (L): N 122.600 122.600 117.878 4.722 RESID 49 (L): HA 3.170 3.170 3.796 -0.626 RESID 49 (L): C 179.100 179.100 178.821 0.279 RESID 49 (L): CA 59.000 59.000 57.230 1.770 RESID 49 (L): CB 41.300 41.300 40.984 0.316 RESID 49 (L): H 7.980 7.980 7.763 0.217 RESID 50 (V): N 118.200 118.200 120.735 -2.535 RESID 50 (V): HA 3.550 3.550 3.578 -0.028 RESID 50 (V): C 178.800 178.800 178.359 0.441 RESID 50 (V): CA 66.400 66.400 66.772 -0.372 RESID 50 (V): CB 31.500 31.500 31.582 -0.082 RESID 50 (V): H 8.390 8.390 8.000 0.390 RESID 51 (T): N 115.000 115.000 114.154 0.846 RESID 51 (T): HA 3.990 3.990 4.133 -0.143 RESID 51 (T): C 176.000 176.000 175.941 0.059 RESID 51 (T): CA 65.800 65.800 65.065 0.735 RESID 51 (T): CB 68.900 68.900 68.828 0.072 RESID 51 (T): H 8.480 8.480 8.234 0.246 RESID 52 (Q): N 116.400 116.400 117.921 -1.521 RESID 52 (Q): HA 4.250 4.250 4.455 -0.205 RESID 52 (Q): C 178.300 178.300 177.038 1.262 RESID 52 (Q): CA 57.800 57.800 57.041 0.759 RESID 52 (Q): CB 28.500 28.500 29.353 -0.853 RESID 52 (Q): H 8.180 8.180 8.142 0.038 RESID 53 (Q): N 112.100 112.100 116.461 -4.361 RESID 53 (Q): HA 4.850 4.850 4.561 0.289 RESID 53 (Q): C 176.900 176.900 175.736 1.164 RESID 53 (Q): CA 55.000 55.000 55.865 -0.865 RESID 53 (Q): CB 28.400 28.400 31.090 -2.690 RESID 53 (Q): H 8.490 8.490 7.757 0.733 RESID 54 (L): N 119.800 119.800 120.365 -0.565 RESID 54 (L): HA 5.250 5.250 4.845 0.405 RESID 54 (L): C 176.900 176.900 174.770 2.130 RESID 54 (L): CA 53.900 53.900 52.611 1.289 RESID 54 (L): CB 42.100 42.100 41.914 0.186 RESID 54 (L): H 7.920 7.920 7.731 0.189 RESID 55 (P): HA 4.470 4.470 4.340 0.130 RESID 55 (P): C 178.300 178.300 177.429 0.871 RESID 55 (P): CA 65.300 65.300 64.937 0.363 RESID 55 (P): CB 30.700 30.700 31.762 -1.062 RESID 56 (H): N 116.500 116.500 116.389 0.111 RESID 56 (H): HA 4.590 4.590 4.491 0.099 RESID 56 (H): C 176.300 176.300 176.784 -0.484 RESID 56 (H): CA 57.800 57.800 57.888 -0.088 RESID 56 (H): CB 28.300 28.300 29.234 -0.934 RESID 56 (H): H 9.770 9.770 7.985 1.785 RESID 57 (L): N 116.600 116.600 119.603 -3.003 RESID 57 (L): HA 4.330 4.330 4.261 0.069 RESID 57 (L): C 176.400 176.400 176.319 0.081 RESID 57 (L): CA 55.400 55.400 56.041 -0.641 RESID 57 (L): CB 42.500 42.500 42.204 0.296 RESID 57 (L): H 7.830 7.830 8.094 -0.264 RESID 58 (M): N 118.000 118.000 116.802 1.198 RESID 58 (M): HA 4.540 4.540 4.940 -0.400 RESID 58 (M): C 171.600 171.600 173.301 -1.701 RESID 58 (M): CA 53.500 53.500 50.691 2.809 RESID 58 (M): CB 32.700 32.700 32.863 -0.163 RESID 58 (M): H 7.970 7.970 7.676 0.294 RESID 59 (P): HA 4.450 4.450 4.613 -0.163 RESID 59 (P): C 177.400 177.400 176.702 0.698 RESID 59 (P): CA 63.100 63.100 62.209 0.891 RESID 59 (P): CB 31.900 31.900 32.516 -0.616 RESID 60 (S): N 114.900 114.900 116.589 -1.689 RESID 60 (S): HA 4.340 4.340 4.342 -0.002 RESID 60 (S): C 174.700 174.700 175.450 -0.750 RESID 60 (S): CA 59.100 59.100 59.266 -0.166 RESID 60 (S): CB 63.200 63.200 63.746 -0.546 RESID 60 (S): H 8.360 8.360 8.374 -0.014 RESID 61 (N): N 120.800 120.800 121.568 -0.768 RESID 61 (N): HA 4.810 4.810 4.340 0.470 RESID 61 (N): C 175.500 175.500 176.402 -0.902 RESID 61 (N): CA 53.000 53.000 55.989 -2.989 RESID 61 (N): CB 37.900 37.900 36.988 0.912 RESID 61 (N): H 7.990 7.990 8.973 -0.983 RESID 62 (C): N 117.800 117.800 119.612 -1.812 RESID 62 (C): HA 4.590 4.590 4.235 0.355 RESID 62 (C): C 175.300 175.300 176.717 -1.417 RESID 62 (C): CA 59.200 59.200 63.743 -4.543 RESID 62 (C): CB 27.400 27.400 27.259 0.141 RESID 62 (C): H 8.260 8.260 8.397 -0.137 RESID 63 (G): N 111.300 111.300 105.887 5.413 RESID 63 (G): C 175.600 175.600 175.132 0.468 RESID 63 (G): CA 46.300 46.300 47.095 -0.795 RESID 63 (G): H 8.520 8.520 8.560 -0.040 RESID 64 (L): N 122.400 122.400 114.865 7.535 RESID 64 (L): HA 4.050 4.050 4.397 -0.347 RESID 64 (L): C 177.900 177.900 177.796 0.104 RESID 64 (L): CA 57.600 57.600 56.342 1.258 RESID 64 (L): CB 42.000 42.000 41.624 0.376 RESID 64 (L): H 7.910 7.910 7.399 0.511 RESID 65 (E): N 117.900 117.900 119.264 -1.364 RESID 65 (E): HA 3.910 3.910 4.130 -0.220 RESID 65 (E): C 179.100 179.100 178.106 0.994 RESID 65 (E): CA 60.000 60.000 58.442 1.558 RESID 65 (E): CB 28.400 28.400 29.694 -1.294 RESID 65 (E): H 8.660 8.660 7.709 0.951 RESID 66 (E): N 120.000 120.000 119.347 0.653 RESID 66 (E): HA 4.120 4.120 4.028 0.092 RESID 66 (E): C 178.200 178.200 178.377 -0.177 RESID 66 (E): CA 59.100 59.100 59.231 -0.131 RESID 66 (E): CB 29.100 29.100 29.125 -0.025 RESID 66 (E): H 8.220 8.220 8.159 0.061 RESID 67 (K): N 119.300 119.300 117.746 1.554 RESID 67 (K): HA 4.140 4.140 4.130 0.010 RESID 67 (K): C 179.400 179.400 178.147 1.253 RESID 67 (K): CA 58.900 58.900 57.514 1.386 RESID 67 (K): CB 32.100 32.100 31.767 0.333 RESID 67 (K): H 7.780 7.780 8.340 -0.560 RESID 68 (I): N 118.400 118.400 120.333 -1.933 RESID 68 (I): HA 3.720 3.720 3.764 -0.044 RESID 68 (I): C 177.800 177.800 177.260 0.540 RESID 68 (I): CA 64.500 64.500 63.948 0.552 RESID 68 (I): CB 37.300 37.300 37.820 -0.520 RESID 68 (I): H 8.230 8.230 7.624 0.606 RESID 69 (A): N 122.900 122.900 122.213 0.687 RESID 69 (A): HA 4.220 4.220 3.986 0.234 RESID 69 (A): C 179.600 179.600 179.246 0.354 RESID 69 (A): CA 54.400 54.400 55.147 -0.747 RESID 69 (A): CB 17.900 17.900 18.440 -0.540 RESID 69 (A): H 8.070 8.070 8.118 -0.048 RESID 70 (N): N 115.400 115.400 115.777 -0.377 RESID 70 (N): HA 4.870 4.870 4.634 0.236 RESID 70 (N): C 176.500 176.500 176.589 -0.089 RESID 70 (N): CA 54.300 54.300 54.714 -0.414 RESID 70 (N): CB 38.700 38.700 38.843 -0.143 RESID 70 (N): H 7.880 7.880 8.286 -0.406 RESID 71 (L): N 120.600 120.600 116.234 4.366 RESID 71 (L): HA 4.330 4.330 4.684 -0.354 RESID 71 (L): C 178.300 178.300 177.501 0.799 RESID 71 (L): CA 56.300 56.300 54.931 1.369 RESID 71 (L): CB 42.300 42.300 42.518 -0.218 RESID 71 (L): H 7.820 7.820 7.301 0.519 RESID 72 (G): N 106.800 106.800 109.021 -2.221 RESID 72 (G): C 174.400 174.400 175.565 -1.165 RESID 72 (G): CA 45.700 45.700 45.359 0.341 RESID 72 (G): H 8.240 8.240 8.149 0.091 RESID 73 (S): N 115.600 115.600 118.330 -2.730 RESID 73 (S): HA 4.570 4.570 4.181 0.389 RESID 73 (S): C 175.000 175.000 175.404 -0.404 RESID 73 (S): CA 58.900 58.900 60.724 -1.824 RESID 73 (S): CB 63.600 63.600 63.275 0.325 RESID 73 (S): H 8.220 8.220 8.689 -0.469 RESID 74 (C): N 119.300 119.300 117.590 1.710 RESID 74 (C): HA 4.650 4.650 4.513 0.137 RESID 74 (C): C 174.500 174.500 174.576 -0.076 RESID 74 (C): CA 58.700 58.700 58.732 -0.032 RESID 74 (C): CB 27.700 27.700 27.426 0.274 RESID 74 (C): H 8.260 8.260 7.941 0.319 RESID 75 (N): N 120.000 120.000 120.780 -0.780 RESID 75 (N): HA 4.840 4.840 4.639 0.201 RESID 75 (N): C 174.700 174.700 176.336 -1.636 RESID 75 (N): CA 53.800 53.800 54.051 -0.251 RESID 75 (N): CB 38.900 38.900 39.432 -0.532 RESID 75 (N): H 8.430 8.430 7.681 0.749 RESID 76 (D): N 119.200 119.200 126.550 -7.350 RESID 76 (D): HA 4.670 4.670 4.536 0.134 RESID 76 (D): C 175.500 175.500 177.090 -1.590 RESID 76 (D): CA 54.400 54.400 55.846 -1.446 RESID 76 (D): CB 40.600 40.600 40.883 -0.283 RESID 76 (D): H 8.300 8.300 8.939 -0.639 RESID 77 (S): N 112.800 112.800 114.560 -1.760 RESID 77 (S): HA 4.260 4.260 4.430 -0.170 RESID 77 (S): C 173.300 173.300 174.510 -1.210 RESID 77 (S): CA 59.000 59.000 58.708 0.292 RESID 77 (S): CB 63.100 63.100 63.196 -0.096 RESID 77 (S): H 8.220 8.220 8.231 -0.011 RESID 78 (K): N 120.600 120.600 116.999 3.601 RESID 78 (K): HA 4.560 4.560 4.021 0.539 RESID 78 (K): C 175.300 175.300 175.262 0.038 RESID 78 (K): CA 55.600 55.600 57.704 -2.104 RESID 78 (K): CB 33.300 33.300 31.714 1.586 RESID 78 (K): H 7.930 7.930 7.703 0.227 RESID 79 (L): N 123.700 123.700 116.889 6.811 RESID 79 (L): HA 4.780 4.780 4.805 -0.025 RESID 79 (L): C 176.100 176.100 175.372 0.728 RESID 79 (L): CA 54.200 54.200 54.139 0.061 RESID 79 (L): CB 42.000 42.000 43.450 -1.450 RESID 79 (L): H 9.020 9.020 8.198 0.822 RESID 80 (E): N 121.200 121.200 118.673 2.527 RESID 80 (E): HA 4.900 4.900 4.997 -0.097 RESID 80 (E): C 177.100 177.100 176.590 0.510 RESID 80 (E): CA 55.200 55.200 54.785 0.415 RESID 80 (E): CB 31.600 31.600 32.964 -1.364 RESID 80 (E): H 8.630 8.630 8.055 0.575 RESID 81 (F): N 123.500 123.500 121.884 1.616 RESID 81 (F): HA 3.530 3.530 3.341 0.189 RESID 81 (F): C 177.000 177.000 176.823 0.177 RESID 81 (F): CA 62.300 62.300 62.786 -0.486 RESID 81 (F): CB 38.500 38.500 39.220 -0.720 RESID 81 (F): H 9.360 9.360 8.671 0.689 RESID 82 (R): N 116.500 116.500 118.086 -1.586 RESID 82 (R): HA 4.040 4.040 4.017 0.023 RESID 82 (R): C 178.000 178.000 178.222 -0.222 RESID 82 (R): CA 59.200 59.200 59.322 -0.122 RESID 82 (R): CB 29.200 29.200 29.851 -0.650 RESID 82 (R): H 8.940 8.940 8.599 0.341 RESID 83 (S): N 115.700 115.700 114.267 1.433 RESID 83 (S): HA 4.510 4.510 4.302 0.208 RESID 83 (S): C 175.800 175.800 176.789 -0.989 RESID 83 (S): CA 61.700 61.700 61.016 0.684 RESID 83 (S): CB 62.700 62.700 62.952 -0.252 RESID 83 (S): H 7.610 7.610 7.887 -0.277 RESID 84 (F): N 122.200 122.200 123.396 -1.196 RESID 84 (F): HA 4.220 4.220 4.239 -0.019 RESID 84 (F): C 175.000 175.000 177.279 -2.279 RESID 84 (F): CA 60.000 60.000 60.869 -0.869 RESID 84 (F): CB 39.200 39.200 39.407 -0.207 RESID 84 (F): H 7.490 7.490 7.733 -0.243 RESID 85 (W): N 120.700 120.700 121.189 -0.489 RESID 85 (W): HA 3.760 3.760 4.052 -0.292 RESID 85 (W): CA 59.800 59.800 60.644 -0.844 RESID 85 (W): CB 29.200 29.200 29.462 -0.262 RESID 85 (W): H 8.770 8.770 8.144 0.626 RESID 86 (E): N 119.100 119.100 117.908 1.192 RESID 86 (E): HA 4.080 4.080 3.883 0.197 RESID 86 (E): C 179.100 179.100 179.010 0.090 RESID 86 (E): CA 59.300 59.300 59.550 -0.250 RESID 86 (E): CB 29.500 29.500 29.163 0.337 RESID 86 (E): H 8.150 8.150 8.565 -0.415 RESID 87 (L): N 120.800 120.800 118.281 2.519 RESID 87 (L): HA 4.050 4.050 4.092 -0.042 RESID 87 (L): C 178.900 178.900 178.391 0.509 RESID 87 (L): CA 57.900 57.900 56.601 1.299 RESID 87 (L): CB 41.300 41.300 41.849 -0.549 RESID 87 (L): H 7.600 7.600 7.598 0.002 RESID 88 (I): N 115.200 115.200 120.178 -4.978 RESID 88 (I): HA 3.580 3.580 3.544 0.036 RESID 88 (I): C 177.300 177.300 177.587 -0.287 RESID 88 (I): CA 63.000 63.000 64.758 -1.758 RESID 88 (I): CB 35.600 35.600 37.060 -1.460 RESID 88 (I): H 7.960 7.960 7.137 0.823 RESID 89 (G): N 108.100 108.100 107.644 0.456 RESID 89 (G): C 175.700 175.700 175.579 0.121 RESID 89 (G): CA 45.400 45.400 46.807 -1.407 RESID 89 (G): H 7.620 7.620 7.990 -0.370 RESID 90 (E): N 120.000 120.000 121.436 -1.436 RESID 90 (E): HA 3.960 3.960 4.015 -0.055 RESID 90 (E): C 179.100 179.100 179.017 0.083 RESID 90 (E): CA 58.200 58.200 58.542 -0.342 RESID 90 (E): CB 28.800 28.800 29.518 -0.719 RESID 90 (E): H 7.410 7.410 7.925 -0.515 RESID 91 (A): N 122.400 122.400 122.378 0.022 RESID 91 (A): HA 4.020 4.020 4.020 0.000 RESID 91 (A): C 178.700 178.700 179.316 -0.616 RESID 91 (A): CA 54.000 54.000 54.603 -0.603 RESID 91 (A): CB 18.000 18.000 18.215 -0.215 RESID 91 (A): H 7.610 7.610 7.511 0.099 RESID 92 (A): N 118.000 118.000 119.498 -1.498 RESID 92 (A): HA 3.670 3.670 4.041 -0.371 RESID 92 (A): C 177.900 177.900 179.243 -1.343 RESID 92 (A): CA 53.900 53.900 54.007 -0.107 RESID 92 (A): CB 17.900 17.900 18.226 -0.326 RESID 92 (A): H 7.740 7.740 8.051 -0.311 RESID 93 (K): N 114.600 114.600 117.584 -2.984 RESID 93 (K): HA 3.770 3.770 4.092 -0.322 RESID 93 (K): C 177.000 177.000 177.286 -0.286 RESID 93 (K): CA 57.500 57.500 58.185 -0.686 RESID 93 (K): CB 31.800 31.800 32.111 -0.311 RESID 93 (K): H 7.200 7.200 7.480 -0.280 RESID 94 (S): N 113.000 113.000 112.648 0.352 RESID 94 (S): HA 4.450 4.450 4.569 -0.119 RESID 94 (S): C 174.500 174.500 173.596 0.904 RESID 94 (S): CA 58.800 58.800 57.939 0.861 RESID 94 (S): CB 63.900 63.900 64.720 -0.820 RESID 94 (S): H 7.530 7.530 7.706 -0.176 RESID 95 (V): N 122.100 122.100 120.494 1.606 RESID 95 (V): HA 3.940 3.940 4.248 -0.308 RESID 95 (V): C 175.400 175.400 174.008 1.392 RESID 95 (V): CA 63.200 63.200 62.447 0.753 RESID 95 (V): CB 31.500 31.500 33.087 -1.587 RESID 95 (V): H 7.440 7.440 7.499 -0.059 RESID 96 (K): N 126.300 126.300 125.900 0.400 RESID 96 (K): HA 4.400 4.400 4.599 -0.199 RESID 96 (K): C 176.000 176.000 175.515 0.485 RESID 96 (K): CA 55.500 55.500 55.005 0.495 RESID 96 (K): CB 32.500 32.500 34.509 -2.009 RESID 96 (K): H 8.470 8.470 8.107 0.363 RESID 97 (L): N 123.400 123.400 120.530 2.870 RESID 97 (L): HA 4.410 4.410 4.423 -0.013 RESID 97 (L): C 176.700 176.700 177.933 -1.233 RESID 97 (L): CA 54.400 54.400 55.012 -0.612 RESID 97 (L): CB 42.300 42.300 42.527 -0.227 RESID 97 (L): H 8.140 8.140 8.182 -0.042 RESID 98 (E): N 121.400 121.400 121.406 -0.006 RESID 98 (E): HA 4.340 4.340 4.309 0.031 RESID 98 (E): C 175.900 175.900 175.420 0.480 RESID 98 (E): CA 56.200 56.200 56.854 -0.654 RESID 98 (E): CB 30.100 30.100 28.673 1.427 RESID 98 (E): H 8.320 8.320 8.644 -0.324 RESID 99 (R): N 122.800 122.800 121.016 1.784 RESID 99 (R): HA 4.810 4.810 4.649 0.161 RESID 99 (R): C 173.900 173.900 174.464 -0.564 RESID 99 (R): CA 53.600 53.600 53.254 0.346 RESID 99 (R): CB 29.900 29.900 29.911 -0.011 RESID 99 (R): H 8.280 8.280 7.886 0.394 RESID 100 (P): HA 4.520 4.520 4.486 0.034 RESID 100 (P): C 176.700 176.700 176.408 0.292 RESID 100 (P): CA 62.800 62.800 62.390 0.410 RESID 100 (P): CB 31.700 31.700 32.457 -0.757 RESID 101 (V): N 120.500 120.500 120.825 -0.325 RESID 101 (V): HA 4.130 4.130 4.347 -0.217 RESID 101 (V): C 176.000 176.000 176.076 -0.076 RESID 101 (V): CA 62.100 62.100 61.654 0.446 RESID 101 (V): CB 32.200 32.200 33.822 -1.621 RESID 101 (V): H 8.230 8.230 8.124 0.106 RESID 102 (R): N 124.600 124.600 126.289 -1.689 RESID 102 (R): HA 4.420 4.420 4.558 -0.138 RESID 102 (R): C 176.400 176.400 175.668 0.732 RESID 102 (R): CA 55.900 55.900 56.036 -0.136 RESID 102 (R): CB 30.700 30.700 31.017 -0.317 RESID 102 (R): H 8.390 8.390 8.588 -0.198 RESID 103 (G): N 110.400 110.400 109.096 1.304 RESID 103 (G): C 172.900 172.900 172.597 0.303 RESID 103 (G): CA 45.000 45.000 44.483 0.518 RESID 103 (G): H 8.400 8.400 8.325 0.075 N HA C CA CB H RESID 6 (S): -5.478 -0.150 -0.409 -0.068 0.934 -0.339 RESID 7 (A): 1.751 0.440 -1.366 -2.683 0.162 0.835 RESID 8 (N): 2.190 0.422 -0.800 -3.639 0.588 -0.176 RESID 9 (A): 4.830 -0.340 -0.527 -0.278 -0.231 0.352 RESID 10 (E): 1.590 -0.019 -1.055 -0.471 -0.588 0.614 RESID 11 (D): 0.698 -0.031 0.121 -0.098 -0.478 0.060 RESID 12 (A): 3.067 0.713 1.809 -0.552 1.813 0.190 RESID 13 (Q): 4.548 -0.042 -0.485 0.251 -0.930 0.328 RESID 14 (E): 0.683 0.166 -0.599 -1.329 0.344 -0.103 RESID 15 (F): 3.236 0.143 0.528 -0.588 0.251 0.916 RESID 16 (S): 3.306 0.460 -0.725 -1.586 0.855 0.639 RESID 17 (D): -3.074 0.081 1.735 0.147 -1.242 0.225 RESID 18 (V): 1.151 -0.227 -0.155 1.444 -0.285 0.486 RESID 19 (E): 1.450 -0.318 -0.313 -0.180 -0.655 -0.442 RESID 20 (R): 0.855 -0.146 0.236 0.203 -0.214 0.195 RESID 21 (A): -0.089 0.253 -0.344 0.278 -0.261 0.456 RESID 22 (I): -0.191 -0.005 -0.928 0.239 -0.450 0.282 RESID 23 (E): 0.769 -0.185 -1.343 0.518 -0.199 0.680 RESID 24 (T): 0.965 -0.242 -0.052 0.291 -0.726 0.330 RESID 25 (L): 2.524 -0.155 0.016 1.213 -0.094 0.235 RESID 26 (I): 0.853 -0.239 -0.335 1.830 -1.090 0.804 RESID 27 (K): -0.707 -0.068 1.066 0.772 0.433 0.486 RESID 28 (N): 0.057 -0.115 -1.026 1.324 1.907 0.005 RESID 29 (F): -2.362 0.237 -0.357 -1.095 0.088 -0.117 RESID 30 (H): -0.018 -0.036 0.590 -0.297 0.063 0.253 RESID 31 (Q): 0.129 -0.038 -1.081 -0.503 -0.447 0.316 RESID 32 (Y): -2.021 -0.131 -1.407 -0.550 -0.632 -0.740 RESID 33 (S): -0.371 0.196 0.441 -1.926 1.194 -0.465 RESID 34 (V): -0.040 -0.116 1.103 1.302 -0.303 -0.208 RESID 35 (E): 3.987 -0.201 0.622 1.431 -1.105 0.121 RESID 36 (G): 1.547 ----- 0.315 0.813 ----- 0.947 RESID 37 (G): 3.012 ----- -1.423 1.381 ----- -0.244 RESID 38 (K): 0.810 0.753 -0.225 -2.799 1.948 0.029 RESID 39 (E): 2.411 -0.072 -0.593 -0.281 -0.604 0.379 RESID 40 (T): -1.191 0.373 1.247 -0.350 0.227 -0.329 RESID 41 (L): -3.042 0.501 1.457 -0.864 0.175 0.086 RESID 42 (T): -4.112 0.102 0.038 0.568 -1.540 -0.057 RESID 43 (P): ----- -0.006 -0.401 0.081 -0.030 ----- RESID 44 (S): -0.557 -0.082 -0.305 -0.160 -0.741 -0.572 RESID 45 (E): 2.085 -0.016 0.734 0.787 0.247 -0.043 RESID 46 (L): -3.863 0.121 -1.236 -1.012 -1.087 -0.195 RESID 47 (R): 1.157 -0.167 0.364 0.312 -0.800 -0.097 RESID 48 (D): 1.840 -0.030 -1.566 0.257 -1.492 0.312 RESID 49 (L): 4.722 -0.626 0.279 1.770 0.316 0.217 RESID 50 (V): -2.535 -0.028 0.441 -0.372 -0.082 0.390 RESID 51 (T): 0.846 -0.143 0.059 0.735 0.072 0.246 RESID 52 (Q): -1.521 -0.205 1.262 0.759 -0.853 0.038 RESID 53 (Q): -4.361 0.289 1.164 -0.865 -2.690 0.733 RESID 54 (L): -0.565 0.405 2.130 1.289 0.186 0.189 RESID 55 (P): ----- 0.130 0.871 0.363 -1.062 ----- RESID 56 (H): 0.111 0.099 -0.484 -0.088 -0.934 1.785 RESID 57 (L): -3.003 0.069 0.081 -0.641 0.296 -0.264 RESID 58 (M): 1.198 -0.400 -1.701 2.809 -0.163 0.294 RESID 59 (P): ----- -0.163 0.698 0.891 -0.616 ----- RESID 60 (S): -1.689 -0.002 -0.750 -0.166 -0.546 -0.014 RESID 61 (N): -0.768 0.470 -0.902 -2.989 0.912 -0.983 RESID 62 (C): -1.812 0.355 -1.417 -4.543 0.141 -0.137 RESID 63 (G): 5.413 ----- 0.468 -0.795 ----- -0.040 RESID 64 (L): 7.535 -0.347 0.104 1.258 0.376 0.511 RESID 65 (E): -1.364 -0.220 0.994 1.558 -1.294 0.951 RESID 66 (E): 0.653 0.092 -0.177 -0.131 -0.025 0.061 RESID 67 (K): 1.554 0.010 1.253 1.386 0.333 -0.560 RESID 68 (I): -1.933 -0.044 0.540 0.552 -0.520 0.606 RESID 69 (A): 0.687 0.234 0.354 -0.747 -0.540 -0.048 RESID 70 (N): -0.377 0.236 -0.089 -0.414 -0.143 -0.406 RESID 71 (L): 4.366 -0.354 0.799 1.369 -0.218 0.519 RESID 72 (G): -2.221 ----- -1.165 0.341 ----- 0.091 RESID 73 (S): -2.730 0.389 -0.404 -1.824 0.325 -0.469 RESID 74 (C): 1.710 0.137 -0.076 -0.032 0.274 0.319 RESID 75 (N): -0.780 0.201 -1.636 -0.251 -0.532 0.749 RESID 76 (D): -7.350 0.134 -1.590 -1.446 -0.283 -0.639 RESID 77 (S): -1.760 -0.170 -1.210 0.292 -0.096 -0.011 RESID 78 (K): 3.601 0.539 0.038 -2.104 1.586 0.227 RESID 79 (L): 6.811 -0.025 0.728 0.061 -1.450 0.822 RESID 80 (E): 2.527 -0.097 0.510 0.415 -1.364 0.575 RESID 81 (F): 1.616 0.189 0.177 -0.486 -0.720 0.689 RESID 82 (R): -1.586 0.023 -0.222 -0.122 -0.650 0.341 RESID 83 (S): 1.433 0.208 -0.989 0.684 -0.252 -0.277 RESID 84 (F): -1.196 -0.019 -2.279 -0.869 -0.207 -0.243 RESID 85 (W): -0.489 -0.292 ----- -0.844 -0.262 0.626 RESID 86 (E): 1.192 0.197 0.090 -0.250 0.337 -0.415 RESID 87 (L): 2.519 -0.042 0.509 1.299 -0.549 0.002 RESID 88 (I): -4.978 0.036 -0.287 -1.758 -1.460 0.823 RESID 89 (G): 0.456 ----- 0.121 -1.407 ----- -0.370 RESID 90 (E): -1.436 -0.055 0.083 -0.342 -0.719 -0.515 RESID 91 (A): 0.022 0.000 -0.616 -0.603 -0.215 0.099 RESID 92 (A): -1.498 -0.371 -1.343 -0.107 -0.326 -0.311 RESID 93 (K): -2.984 -0.322 -0.286 -0.686 -0.311 -0.280 RESID 94 (S): 0.352 -0.119 0.904 0.861 -0.820 -0.176 RESID 95 (V): 1.606 -0.308 1.392 0.753 -1.587 -0.059 RESID 96 (K): 0.400 -0.199 0.485 0.495 -2.009 0.363 RESID 97 (L): 2.870 -0.013 -1.233 -0.612 -0.227 -0.042 RESID 98 (E): -0.006 0.031 0.480 -0.654 1.427 -0.324 RESID 99 (R): 1.784 0.161 -0.564 0.346 -0.011 0.394 RESID 100 (P): ----- 0.034 0.292 0.410 -0.757 ----- RESID 101 (V): -0.325 -0.217 -0.076 0.446 -1.621 0.106 RESID 102 (R): -1.689 -0.138 0.732 -0.136 -0.317 -0.198 RESID 103 (G): 1.304 ----- 0.303 0.518 ----- 0.075 DATA CS_STAT_INFO N RMS: 2.578 ppm Count: 95 Average Difference: -0.338 +/- 2.570 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 95 Average Difference: 0.003 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 98 Average Difference: 0.107 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 99 Average Difference: 0.115 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 93 Average Difference: 0.260 +/- 0.821 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 95 Average Difference: -0.132 +/- 0.449 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 121.075 3.025 RESID 5 (R): HA 4.050 4.050 4.575 -0.525 RESID 5 (R): C 173.800 173.800 175.772 -1.972 RESID 5 (R): CA 56.000 56.000 55.875 0.125 RESID 5 (R): CB 30.700 30.700 31.654 -0.954 RESID 5 (R): H 8.570 8.570 8.282 0.288 RESID 6 (S): N 117.500 117.500 115.016 2.484 RESID 6 (S): HA 4.510 4.510 4.521 -0.011 RESID 6 (S): C 174.100 174.100 173.433 0.667 RESID 6 (S): CA 58.000 58.000 58.418 -0.418 RESID 6 (S): CB 63.700 63.700 64.193 -0.493 RESID 6 (S): H 8.370 8.370 8.778 -0.408 RESID 7 (A): N 125.900 125.900 123.057 2.843 RESID 7 (A): HA 4.400 4.400 4.579 -0.179 RESID 7 (A): C 177.200 177.200 176.577 0.623 RESID 7 (A): CA 52.600 52.600 51.949 0.651 RESID 7 (A): CB 19.000 19.000 19.886 -0.885 RESID 7 (A): H 8.410 8.410 7.516 0.894 RESID 8 (N): N 117.400 117.400 116.647 0.753 RESID 8 (N): HA 4.770 4.770 4.332 0.438 RESID 8 (N): C 174.900 174.900 174.614 0.286 RESID 8 (N): CA 52.900 52.900 53.980 -1.080 RESID 8 (N): CB 38.800 38.800 39.117 -0.317 RESID 8 (N): H 8.360 8.360 8.697 -0.337 RESID 9 (A): N 124.400 124.400 122.791 1.609 RESID 9 (A): HA 4.350 4.350 4.053 0.297 RESID 9 (A): C 177.800 177.800 177.611 0.189 RESID 9 (A): CA 52.700 52.700 53.643 -0.943 RESID 9 (A): CB 18.900 18.900 17.839 1.061 RESID 9 (A): H 8.270 8.270 8.588 -0.318 RESID 10 (E): N 119.300 119.300 119.210 0.090 RESID 10 (E): HA 4.310 4.310 4.164 0.146 RESID 10 (E): C 176.400 176.400 177.195 -0.795 RESID 10 (E): CA 56.900 56.900 58.388 -1.488 RESID 10 (E): CB 29.600 29.600 30.208 -0.608 RESID 10 (E): H 8.470 8.470 8.933 -0.463 RESID 11 (D): N 120.600 120.600 117.831 2.769 RESID 11 (D): HA 4.610 4.610 4.917 -0.307 RESID 11 (D): C 176.100 176.100 176.650 -0.550 RESID 11 (D): CA 54.300 54.300 54.684 -0.383 RESID 11 (D): CB 40.800 40.800 42.729 -1.929 RESID 11 (D): H 8.200 8.200 8.366 -0.166 RESID 12 (A): N 123.800 123.800 122.236 1.564 RESID 12 (A): HA 4.090 4.090 4.038 0.052 RESID 12 (A): C 177.800 177.800 176.441 1.359 RESID 12 (A): CA 52.500 52.500 53.541 -1.041 RESID 12 (A): CB 18.800 18.800 18.973 -0.173 RESID 12 (A): H 8.070 8.070 8.144 -0.074 RESID 13 (Q): N 118.500 118.500 117.342 1.158 RESID 13 (Q): HA 4.270 4.270 4.402 -0.132 RESID 13 (Q): C 175.700 175.700 176.577 -0.877 RESID 13 (Q): CA 55.900 55.900 56.706 -0.806 RESID 13 (Q): CB 29.100 29.100 29.885 -0.785 RESID 13 (Q): H 8.230 8.230 8.808 -0.578 RESID 14 (E): N 120.600 120.600 119.372 1.228 RESID 14 (E): HA 4.300 4.300 4.237 0.063 RESID 14 (E): C 175.800 175.800 176.102 -0.302 RESID 14 (E): CA 55.800 55.800 57.078 -1.278 RESID 14 (E): CB 29.900 29.900 29.915 -0.015 RESID 14 (E): H 8.100 8.100 8.440 -0.340 RESID 15 (F): N 121.100 121.100 117.657 3.443 RESID 15 (F): HA 4.880 4.880 4.859 0.021 RESID 15 (F): C 176.900 176.900 175.821 1.079 RESID 15 (F): CA 55.300 55.300 56.014 -0.715 RESID 15 (F): CB 39.300 39.300 42.153 -2.853 RESID 15 (F): H 8.030 8.030 7.691 0.339 RESID 16 (S): N 119.400 119.400 117.855 1.545 RESID 16 (S): HA 4.850 4.850 4.383 0.467 RESID 16 (S): C 174.800 174.800 175.400 -0.600 RESID 16 (S): CA 57.000 57.000 59.097 -2.097 RESID 16 (S): CB 65.600 65.600 64.095 1.505 RESID 16 (S): H 9.530 9.530 8.833 0.697 RESID 17 (D): N 121.300 121.300 123.350 -2.050 RESID 17 (D): HA 4.550 4.550 4.367 0.183 RESID 17 (D): C 179.700 179.700 178.564 1.136 RESID 17 (D): CA 58.000 58.000 57.927 0.073 RESID 17 (D): CB 39.500 39.500 40.653 -1.153 RESID 17 (D): H 9.270 9.270 8.949 0.321 RESID 18 (V): N 120.600 120.600 119.357 1.243 RESID 18 (V): HA 3.680 3.680 3.873 -0.193 RESID 18 (V): C 176.900 176.900 177.158 -0.258 RESID 18 (V): CA 66.500 66.500 65.002 1.498 RESID 18 (V): CB 31.900 31.900 31.947 -0.047 RESID 18 (V): H 8.230 8.230 7.950 0.280 RESID 19 (E): N 121.000 121.000 119.471 1.529 RESID 19 (E): HA 3.740 3.740 4.145 -0.405 RESID 19 (E): C 178.600 178.600 178.686 -0.086 RESID 19 (E): CA 60.000 60.000 59.199 0.801 RESID 19 (E): CB 28.700 28.700 29.667 -0.967 RESID 19 (E): H 8.180 8.180 7.918 0.262 RESID 20 (R): N 118.100 118.100 116.363 1.737 RESID 20 (R): HA 4.300 4.300 4.165 0.135 RESID 20 (R): C 178.700 178.700 177.832 0.868 RESID 20 (R): CA 59.100 59.100 58.109 0.991 RESID 20 (R): CB 29.700 29.700 30.153 -0.453 RESID 20 (R): H 8.920 8.920 8.029 0.891 RESID 21 (A): N 123.800 123.800 123.644 0.156 RESID 21 (A): HA 4.420 4.420 4.097 0.323 RESID 21 (A): C 179.300 179.300 179.553 -0.253 RESID 21 (A): CA 55.200 55.200 55.028 0.172 RESID 21 (A): CB 17.900 17.900 18.506 -0.606 RESID 21 (A): H 8.060 8.060 7.552 0.508 RESID 22 (I): N 118.200 118.200 118.056 0.144 RESID 22 (I): HA 3.720 3.720 3.735 -0.015 RESID 22 (I): C 177.500 177.500 178.112 -0.612 RESID 22 (I): CA 66.000 66.000 65.844 0.156 RESID 22 (I): CB 37.400 37.400 37.742 -0.341 RESID 22 (I): H 8.010 8.010 7.762 0.248 RESID 23 (E): N 120.100 120.100 118.827 1.273 RESID 23 (E): HA 3.960 3.960 4.040 -0.080 RESID 23 (E): C 178.000 178.000 179.150 -1.150 RESID 23 (E): CA 60.300 60.300 59.590 0.710 RESID 23 (E): CB 29.500 29.500 29.173 0.327 RESID 23 (E): H 8.450 8.450 8.417 0.033 RESID 24 (T): N 117.300 117.300 116.680 0.620 RESID 24 (T): HA 4.010 4.010 4.268 -0.258 RESID 24 (T): C 177.000 177.000 176.867 0.133 RESID 24 (T): CA 67.100 67.100 67.240 -0.140 RESID 24 (T): CB 68.200 68.200 68.741 -0.541 RESID 24 (T): H 8.720 8.720 8.148 0.572 RESID 25 (L): N 123.400 123.400 121.008 2.392 RESID 25 (L): HA 4.280 4.280 4.286 -0.006 RESID 25 (L): C 178.200 178.200 179.100 -0.900 RESID 25 (L): CA 59.300 59.300 57.567 1.733 RESID 25 (L): CB 41.700 41.700 41.556 0.144 RESID 25 (L): H 8.150 8.150 7.635 0.515 RESID 26 (I): N 119.500 119.500 119.797 -0.297 RESID 26 (I): HA 4.000 4.000 3.821 0.179 RESID 26 (I): C 177.900 177.900 178.877 -0.977 RESID 26 (I): CA 64.100 64.100 63.381 0.719 RESID 26 (I): CB 37.300 37.300 36.720 0.580 RESID 26 (I): H 8.510 8.510 8.413 0.097 RESID 27 (K): N 120.500 120.500 119.504 0.996 RESID 27 (K): HA 4.150 4.150 4.182 -0.032 RESID 27 (K): C 179.600 179.600 179.166 0.434 RESID 27 (K): CA 60.100 60.100 58.935 1.165 RESID 27 (K): CB 32.000 32.000 31.433 0.567 RESID 27 (K): H 9.000 9.000 8.734 0.266 RESID 28 (N): N 117.300 117.300 116.881 0.419 RESID 28 (N): HA 4.560 4.560 4.678 -0.118 RESID 28 (N): C 176.000 176.000 177.202 -1.202 RESID 28 (N): CA 57.700 57.700 55.745 1.954 RESID 28 (N): CB 40.300 40.300 38.688 1.612 RESID 28 (N): H 7.990 7.990 7.608 0.382 RESID 29 (F): N 119.100 119.100 121.506 -2.406 RESID 29 (F): HA 3.910 3.910 3.538 0.372 RESID 29 (F): C 176.200 176.200 176.629 -0.429 RESID 29 (F): CA 61.200 61.200 61.135 0.065 RESID 29 (F): CB 38.600 38.600 38.792 -0.193 RESID 29 (F): H 7.990 7.990 8.038 -0.048 RESID 30 (H): N 114.700 114.700 116.626 -1.926 RESID 30 (H): HA 4.320 4.320 4.907 -0.587 RESID 30 (H): C 177.400 177.400 178.042 -0.642 RESID 30 (H): CA 58.500 58.500 58.440 0.060 RESID 30 (H): CB 29.600 29.600 29.933 -0.333 RESID 30 (H): H 8.180 8.180 7.807 0.373 RESID 31 (Q): N 118.500 118.500 118.968 -0.468 RESID 31 (Q): HA 4.080 4.080 4.072 0.008 RESID 31 (Q): C 176.600 176.600 177.212 -0.612 RESID 31 (Q): CA 57.800 57.800 58.533 -0.733 RESID 31 (Q): CB 28.400 28.400 28.407 -0.007 RESID 31 (Q): H 8.280 8.280 8.346 -0.066 RESID 32 (Y): N 115.700 115.700 117.154 -1.454 RESID 32 (Y): HA 4.210 4.210 4.443 -0.233 RESID 32 (Y): C 174.800 174.800 176.065 -1.265 RESID 32 (Y): CA 59.700 59.700 59.530 0.170 RESID 32 (Y): CB 38.700 38.700 40.149 -1.449 RESID 32 (Y): H 7.410 7.410 7.753 -0.343 RESID 33 (S): N 114.000 114.000 116.538 -2.538 RESID 33 (S): HA 4.530 4.530 4.691 -0.161 RESID 33 (S): C 175.000 175.000 175.001 -0.001 RESID 33 (S): CA 57.200 57.200 58.187 -0.987 RESID 33 (S): CB 63.200 63.200 61.876 1.325 RESID 33 (S): H 7.260 7.260 7.888 -0.628 RESID 34 (V): N 126.600 126.600 121.124 5.476 RESID 34 (V): HA 4.010 4.010 4.241 -0.231 RESID 34 (V): C 177.800 177.800 176.785 1.015 RESID 34 (V): CA 64.400 64.400 63.507 0.893 RESID 34 (V): CB 32.100 32.100 31.870 0.230 RESID 34 (V): H 8.490 8.490 8.316 0.174 RESID 35 (E): N 122.100 122.100 121.133 0.967 RESID 35 (E): HA 4.250 4.250 4.337 -0.087 RESID 35 (E): C 177.800 177.800 177.766 0.034 RESID 35 (E): CA 57.500 57.500 57.170 0.330 RESID 35 (E): CB 29.800 29.800 30.459 -0.659 RESID 35 (E): H 8.980 8.980 8.429 0.551 RESID 36 (G): N 108.500 108.500 106.890 1.610 RESID 36 (G): C 175.000 175.000 175.980 -0.980 RESID 36 (G): CA 45.300 45.300 44.880 0.420 RESID 36 (G): H 8.490 8.490 8.323 0.167 RESID 37 (G): N 108.700 108.700 110.890 -2.190 RESID 37 (G): C 174.100 174.100 174.776 -0.676 RESID 37 (G): CA 45.800 45.800 44.748 1.052 RESID 37 (G): H 8.140 8.140 8.626 -0.486 RESID 38 (K): N 118.000 118.000 116.944 1.056 RESID 38 (K): HA 4.470 4.470 4.024 0.446 RESID 38 (K): C 176.000 176.000 177.115 -1.115 RESID 38 (K): CA 56.100 56.100 59.071 -2.971 RESID 38 (K): CB 32.700 32.700 31.745 0.955 RESID 38 (K): H 8.050 8.050 8.252 -0.202 RESID 39 (E): N 118.100 118.100 116.679 1.421 RESID 39 (E): HA 4.560 4.560 4.312 0.248 RESID 39 (E): C 175.600 175.600 175.222 0.378 RESID 39 (E): CA 56.800 56.800 58.248 -1.448 RESID 39 (E): CB 30.200 30.200 30.339 -0.139 RESID 39 (E): H 8.630 8.630 8.019 0.611 RESID 40 (T): N 108.100 108.100 106.169 1.931 RESID 40 (T): HA 5.160 5.160 4.714 0.446 RESID 40 (T): C 173.400 173.400 173.004 0.396 RESID 40 (T): CA 59.300 59.300 60.188 -0.888 RESID 40 (T): CB 72.100 72.100 71.505 0.595 RESID 40 (T): H 7.490 7.490 7.592 -0.102 RESID 41 (L): N 120.700 120.700 123.325 -2.625 RESID 41 (L): HA 5.040 5.040 4.437 0.603 RESID 41 (L): C 177.000 177.000 175.348 1.652 RESID 41 (L): CA 53.300 53.300 53.726 -0.426 RESID 41 (L): CB 45.300 45.300 44.816 0.484 RESID 41 (L): H 8.660 8.660 8.458 0.202 RESID 42 (T): N 113.500 113.500 118.333 -4.833 RESID 42 (T): HA 5.000 5.000 4.878 0.122 RESID 42 (T): C 174.100 174.100 173.893 0.207 RESID 42 (T): CA 59.800 59.800 59.365 0.435 RESID 42 (T): CB 68.100 68.100 69.339 -1.239 RESID 42 (T): H 9.130 9.130 8.990 0.140 RESID 43 (P): HA 4.150 4.150 4.089 0.061 RESID 43 (P): C 178.600 178.600 178.680 -0.080 RESID 43 (P): CA 66.200 66.200 66.190 0.010 RESID 43 (P): CB 31.700 31.700 31.684 0.016 RESID 44 (S): N 111.600 111.600 111.942 -0.342 RESID 44 (S): HA 4.170 4.170 4.242 -0.072 RESID 44 (S): C 176.200 176.200 176.397 -0.197 RESID 44 (S): CA 61.500 61.500 61.144 0.356 RESID 44 (S): CB 62.200 62.200 62.874 -0.674 RESID 44 (S): H 8.090 8.090 8.643 -0.553 RESID 45 (E): N 123.900 123.900 121.832 2.068 RESID 45 (E): HA 4.260 4.260 4.263 -0.003 RESID 45 (E): C 179.000 179.000 178.179 0.821 RESID 45 (E): CA 59.100 59.100 58.032 1.067 RESID 45 (E): CB 29.700 29.700 29.487 0.213 RESID 45 (E): H 7.700 7.700 7.656 0.044 RESID 46 (L): N 118.900 118.900 122.836 -3.936 RESID 46 (L): HA 4.080 4.080 3.876 0.204 RESID 46 (L): C 177.600 177.600 178.681 -1.081 RESID 46 (L): CA 57.300 57.300 58.387 -1.087 RESID 46 (L): CB 40.900 40.900 41.950 -1.050 RESID 46 (L): H 8.400 8.400 8.541 -0.141 RESID 47 (R): N 119.300 119.300 117.094 2.206 RESID 47 (R): HA 3.770 3.770 3.931 -0.161 RESID 47 (R): C 178.900 178.900 178.771 0.129 RESID 47 (R): CA 60.000 60.000 59.237 0.763 RESID 47 (R): CB 29.000 29.000 29.832 -0.832 RESID 47 (R): H 8.260 8.260 7.929 0.331 RESID 48 (D): N 122.300 122.300 120.060 2.240 RESID 48 (D): HA 4.430 4.430 4.516 -0.086 RESID 48 (D): C 176.700 176.700 178.228 -1.528 RESID 48 (D): CA 57.500 57.500 57.013 0.487 RESID 48 (D): CB 39.400 39.400 41.228 -1.828 RESID 48 (D): H 8.160 8.160 7.527 0.633 RESID 49 (L): N 122.600 122.600 118.229 4.371 RESID 49 (L): HA 3.170 3.170 3.768 -0.598 RESID 49 (L): C 179.100 179.100 178.268 0.832 RESID 49 (L): CA 59.000 59.000 57.325 1.675 RESID 49 (L): CB 41.300 41.300 40.765 0.535 RESID 49 (L): H 7.980 7.980 7.870 0.110 RESID 50 (V): N 118.200 118.200 119.685 -1.485 RESID 50 (V): HA 3.550 3.550 3.496 0.054 RESID 50 (V): C 178.800 178.800 177.664 1.136 RESID 50 (V): CA 66.400 66.400 67.216 -0.816 RESID 50 (V): CB 31.500 31.500 31.374 0.126 RESID 50 (V): H 8.390 8.390 7.859 0.531 RESID 51 (T): N 115.000 115.000 112.070 2.930 RESID 51 (T): HA 3.990 3.990 4.028 -0.038 RESID 51 (T): C 176.000 176.000 175.498 0.502 RESID 51 (T): CA 65.800 65.800 65.050 0.750 RESID 51 (T): CB 68.900 68.900 68.365 0.535 RESID 51 (T): H 8.480 8.480 8.298 0.182 RESID 52 (Q): N 116.400 116.400 118.177 -1.777 RESID 52 (Q): HA 4.250 4.250 4.350 -0.100 RESID 52 (Q): C 178.300 178.300 177.266 1.034 RESID 52 (Q): CA 57.800 57.800 57.418 0.382 RESID 52 (Q): CB 28.500 28.500 28.898 -0.399 RESID 52 (Q): H 8.180 8.180 7.470 0.710 RESID 53 (Q): N 112.100 112.100 117.658 -5.558 RESID 53 (Q): HA 4.850 4.850 4.490 0.360 RESID 53 (Q): C 176.900 176.900 176.532 0.368 RESID 53 (Q): CA 55.000 55.000 56.607 -1.607 RESID 53 (Q): CB 28.400 28.400 30.471 -2.071 RESID 53 (Q): H 8.490 8.490 7.903 0.587 RESID 54 (L): N 119.800 119.800 119.697 0.103 RESID 54 (L): HA 5.250 5.250 4.869 0.381 RESID 54 (L): C 176.900 176.900 174.759 2.141 RESID 54 (L): CA 53.900 53.900 52.370 1.530 RESID 54 (L): CB 42.100 42.100 41.623 0.477 RESID 54 (L): H 7.920 7.920 8.148 -0.228 RESID 55 (P): HA 4.470 4.470 4.256 0.214 RESID 55 (P): C 178.300 178.300 177.380 0.920 RESID 55 (P): CA 65.300 65.300 64.854 0.446 RESID 55 (P): CB 30.700 30.700 31.951 -1.251 RESID 56 (H): N 116.500 116.500 116.352 0.148 RESID 56 (H): HA 4.590 4.590 4.504 0.086 RESID 56 (H): C 176.300 176.300 176.544 -0.244 RESID 56 (H): CA 57.800 57.800 57.841 -0.041 RESID 56 (H): CB 28.300 28.300 29.193 -0.893 RESID 56 (H): H 9.770 9.770 8.187 1.583 RESID 57 (L): N 116.600 116.600 119.050 -2.450 RESID 57 (L): HA 4.330 4.330 4.229 0.101 RESID 57 (L): C 176.400 176.400 176.603 -0.203 RESID 57 (L): CA 55.400 55.400 55.853 -0.453 RESID 57 (L): CB 42.500 42.500 41.954 0.546 RESID 57 (L): H 7.830 7.830 8.009 -0.179 RESID 58 (M): N 118.000 118.000 117.133 0.867 RESID 58 (M): HA 4.540 4.540 4.776 -0.236 RESID 58 (M): C 171.600 171.600 173.317 -1.717 RESID 58 (M): CA 53.500 53.500 52.973 0.527 RESID 58 (M): CB 32.700 32.700 34.525 -1.825 RESID 58 (M): H 7.970 7.970 7.426 0.544 RESID 59 (P): HA 4.450 4.450 4.650 -0.200 RESID 59 (P): C 177.400 177.400 176.568 0.832 RESID 59 (P): CA 63.100 63.100 62.088 1.012 RESID 59 (P): CB 31.900 31.900 32.421 -0.521 RESID 60 (S): N 114.900 114.900 119.118 -4.218 RESID 60 (S): HA 4.340 4.340 4.234 0.106 RESID 60 (S): C 174.700 174.700 175.830 -1.130 RESID 60 (S): CA 59.100 59.100 60.095 -0.995 RESID 60 (S): CB 63.200 63.200 62.944 0.256 RESID 60 (S): H 8.360 8.360 8.546 -0.186 RESID 61 (N): N 120.800 120.800 122.723 -1.923 RESID 61 (N): HA 4.810 4.810 4.294 0.516 RESID 61 (N): C 175.500 175.500 176.914 -1.414 RESID 61 (N): CA 53.000 53.000 56.392 -3.392 RESID 61 (N): CB 37.900 37.900 37.091 0.809 RESID 61 (N): H 7.990 7.990 8.910 -0.920 RESID 62 (C): N 117.800 117.800 120.555 -2.755 RESID 62 (C): HA 4.590 4.590 4.170 0.420 RESID 62 (C): C 175.300 175.300 176.350 -1.050 RESID 62 (C): CA 59.200 59.200 63.852 -4.652 RESID 62 (C): CB 27.400 27.400 27.876 -0.476 RESID 62 (C): H 8.260 8.260 8.498 -0.238 RESID 63 (G): N 111.300 111.300 106.203 5.097 RESID 63 (G): C 175.600 175.600 174.979 0.621 RESID 63 (G): CA 46.300 46.300 46.940 -0.640 RESID 63 (G): H 8.520 8.520 8.016 0.504 RESID 64 (L): N 122.400 122.400 121.383 1.017 RESID 64 (L): HA 4.050 4.050 4.195 -0.145 RESID 64 (L): C 177.900 177.900 178.958 -1.058 RESID 64 (L): CA 57.600 57.600 57.276 0.324 RESID 64 (L): CB 42.000 42.000 41.717 0.284 RESID 64 (L): H 7.910 7.910 7.314 0.596 RESID 65 (E): N 117.900 117.900 119.260 -1.360 RESID 65 (E): HA 3.910 3.910 3.966 -0.056 RESID 65 (E): C 179.100 179.100 178.470 0.630 RESID 65 (E): CA 60.000 60.000 59.164 0.836 RESID 65 (E): CB 28.400 28.400 28.822 -0.422 RESID 65 (E): H 8.660 8.660 7.999 0.661 RESID 66 (E): N 120.000 120.000 119.209 0.791 RESID 66 (E): HA 4.120 4.120 4.103 0.017 RESID 66 (E): C 178.200 178.200 178.790 -0.590 RESID 66 (E): CA 59.100 59.100 58.808 0.292 RESID 66 (E): CB 29.100 29.100 29.075 0.025 RESID 66 (E): H 8.220 8.220 7.869 0.351 RESID 67 (K): N 119.300 119.300 119.284 0.016 RESID 67 (K): HA 4.140 4.140 4.159 -0.019 RESID 67 (K): C 179.400 179.400 178.919 0.481 RESID 67 (K): CA 58.900 58.900 57.755 1.145 RESID 67 (K): CB 32.100 32.100 32.011 0.089 RESID 67 (K): H 7.780 7.780 7.831 -0.051 RESID 68 (I): N 118.400 118.400 120.072 -1.672 RESID 68 (I): HA 3.720 3.720 3.673 0.047 RESID 68 (I): C 177.800 177.800 177.626 0.174 RESID 68 (I): CA 64.500 64.500 64.534 -0.034 RESID 68 (I): CB 37.300 37.300 37.391 -0.091 RESID 68 (I): H 8.230 8.230 7.466 0.764 RESID 69 (A): N 122.900 122.900 121.891 1.009 RESID 69 (A): HA 4.220 4.220 3.979 0.241 RESID 69 (A): C 179.600 179.600 179.377 0.223 RESID 69 (A): CA 54.400 54.400 55.093 -0.693 RESID 69 (A): CB 17.900 17.900 18.180 -0.280 RESID 69 (A): H 8.070 8.070 8.063 0.007 RESID 70 (N): N 115.400 115.400 116.957 -1.557 RESID 70 (N): HA 4.870 4.870 4.470 0.400 RESID 70 (N): C 176.500 176.500 178.201 -1.701 RESID 70 (N): CA 54.300 54.300 56.123 -1.823 RESID 70 (N): CB 38.700 38.700 38.782 -0.082 RESID 70 (N): H 7.880 7.880 7.776 0.104 RESID 71 (L): N 120.600 120.600 120.772 -0.172 RESID 71 (L): HA 4.330 4.330 4.061 0.269 RESID 71 (L): C 178.300 178.300 178.765 -0.465 RESID 71 (L): CA 56.300 56.300 57.603 -1.303 RESID 71 (L): CB 42.300 42.300 41.629 0.671 RESID 71 (L): H 7.820 7.820 8.348 -0.528 RESID 72 (G): N 106.800 106.800 105.440 1.360 RESID 72 (G): C 174.400 174.400 175.448 -1.048 RESID 72 (G): CA 45.700 45.700 46.505 -0.805 RESID 72 (G): H 8.240 8.240 7.810 0.430 RESID 73 (S): N 115.600 115.600 115.744 -0.144 RESID 73 (S): HA 4.570 4.570 4.233 0.337 RESID 73 (S): C 175.000 175.000 174.721 0.279 RESID 73 (S): CA 58.900 58.900 60.059 -1.159 RESID 73 (S): CB 63.600 63.600 63.448 0.152 RESID 73 (S): H 8.220 8.220 7.882 0.338 RESID 74 (C): N 119.300 119.300 119.949 -0.649 RESID 74 (C): HA 4.650 4.650 4.592 0.058 RESID 74 (C): C 174.500 174.500 173.654 0.846 RESID 74 (C): CA 58.700 58.700 58.728 -0.028 RESID 74 (C): CB 27.700 27.700 29.494 -1.794 RESID 74 (C): H 8.260 8.260 7.388 0.872 RESID 75 (N): N 120.000 120.000 124.320 -4.320 RESID 75 (N): HA 4.840 4.840 4.552 0.288 RESID 75 (N): C 174.700 174.700 177.039 -2.339 RESID 75 (N): CA 53.800 53.800 55.093 -1.293 RESID 75 (N): CB 38.900 38.900 38.973 -0.073 RESID 75 (N): H 8.430 8.430 8.737 -0.307 RESID 76 (D): N 119.200 119.200 119.637 -0.437 RESID 76 (D): HA 4.670 4.670 4.490 0.180 RESID 76 (D): C 175.500 175.500 177.708 -2.208 RESID 76 (D): CA 54.400 54.400 56.274 -1.874 RESID 76 (D): CB 40.600 40.600 40.808 -0.208 RESID 76 (D): H 8.300 8.300 8.608 -0.308 RESID 77 (S): N 112.800 112.800 113.877 -1.077 RESID 77 (S): HA 4.260 4.260 4.328 -0.068 RESID 77 (S): C 173.300 173.300 174.586 -1.286 RESID 77 (S): CA 59.000 59.000 58.435 0.565 RESID 77 (S): CB 63.100 63.100 63.525 -0.425 RESID 77 (S): H 8.220 8.220 7.638 0.582 RESID 78 (K): N 120.600 120.600 118.551 2.049 RESID 78 (K): HA 4.560 4.560 3.887 0.673 RESID 78 (K): C 175.300 175.300 174.752 0.548 RESID 78 (K): CA 55.600 55.600 57.741 -2.141 RESID 78 (K): CB 33.300 33.300 31.932 1.368 RESID 78 (K): H 7.930 7.930 7.576 0.354 RESID 79 (L): N 123.700 123.700 117.037 6.663 RESID 79 (L): HA 4.780 4.780 4.712 0.068 RESID 79 (L): C 176.100 176.100 176.390 -0.290 RESID 79 (L): CA 54.200 54.200 53.561 0.639 RESID 79 (L): CB 42.000 42.000 42.696 -0.696 RESID 79 (L): H 9.020 9.020 8.368 0.652 RESID 80 (E): N 121.200 121.200 119.281 1.919 RESID 80 (E): HA 4.900 4.900 4.959 -0.059 RESID 80 (E): C 177.100 177.100 176.218 0.882 RESID 80 (E): CA 55.200 55.200 54.352 0.848 RESID 80 (E): CB 31.600 31.600 32.870 -1.270 RESID 80 (E): H 8.630 8.630 8.488 0.142 RESID 81 (F): N 123.500 123.500 122.533 0.967 RESID 81 (F): HA 3.530 3.530 3.825 -0.295 RESID 81 (F): C 177.000 177.000 176.783 0.217 RESID 81 (F): CA 62.300 62.300 62.853 -0.553 RESID 81 (F): CB 38.500 38.500 39.381 -0.881 RESID 81 (F): H 9.360 9.360 8.507 0.853 RESID 82 (R): N 116.500 116.500 118.285 -1.785 RESID 82 (R): HA 4.040 4.040 4.123 -0.083 RESID 82 (R): C 178.000 178.000 178.031 -0.031 RESID 82 (R): CA 59.200 59.200 58.056 1.144 RESID 82 (R): CB 29.200 29.200 29.252 -0.052 RESID 82 (R): H 8.940 8.940 8.779 0.161 RESID 83 (S): N 115.700 115.700 115.007 0.693 RESID 83 (S): HA 4.510 4.510 4.324 0.186 RESID 83 (S): C 175.800 175.800 176.604 -0.804 RESID 83 (S): CA 61.700 61.700 61.577 0.123 RESID 83 (S): CB 62.700 62.700 62.957 -0.257 RESID 83 (S): H 7.610 7.610 7.951 -0.341 RESID 84 (F): N 122.200 122.200 123.090 -0.890 RESID 84 (F): HA 4.220 4.220 4.269 -0.049 RESID 84 (F): C 175.000 175.000 176.369 -1.369 RESID 84 (F): CA 60.000 60.000 61.095 -1.095 RESID 84 (F): CB 39.200 39.200 39.488 -0.288 RESID 84 (F): H 7.490 7.490 7.709 -0.219 RESID 85 (W): N 120.700 120.700 120.477 0.223 RESID 85 (W): HA 3.760 3.760 4.238 -0.478 RESID 85 (W): CA 59.800 59.800 60.749 -0.949 RESID 85 (W): CB 29.200 29.200 29.655 -0.455 RESID 85 (W): H 8.770 8.770 7.652 1.118 RESID 86 (E): N 119.100 119.100 117.556 1.544 RESID 86 (E): HA 4.080 4.080 3.981 0.099 RESID 86 (E): C 179.100 179.100 178.895 0.205 RESID 86 (E): CA 59.300 59.300 59.703 -0.403 RESID 86 (E): CB 29.500 29.500 29.358 0.142 RESID 86 (E): H 8.150 8.150 8.431 -0.281 RESID 87 (L): N 120.800 120.800 119.163 1.637 RESID 87 (L): HA 4.050 4.050 4.094 -0.044 RESID 87 (L): C 178.900 178.900 178.749 0.151 RESID 87 (L): CA 57.900 57.900 56.502 1.397 RESID 87 (L): CB 41.300 41.300 41.921 -0.621 RESID 87 (L): H 7.600 7.600 7.402 0.198 RESID 88 (I): N 115.200 115.200 120.466 -5.266 RESID 88 (I): HA 3.580 3.580 3.400 0.180 RESID 88 (I): C 177.300 177.300 177.626 -0.326 RESID 88 (I): CA 63.000 63.000 65.343 -2.343 RESID 88 (I): CB 35.600 35.600 36.831 -1.231 RESID 88 (I): H 7.960 7.960 7.625 0.335 RESID 89 (G): N 108.100 108.100 107.403 0.697 RESID 89 (G): C 175.700 175.700 175.417 0.283 RESID 89 (G): CA 45.400 45.400 47.023 -1.623 RESID 89 (G): H 7.620 7.620 7.816 -0.196 RESID 90 (E): N 120.000 120.000 121.232 -1.232 RESID 90 (E): HA 3.960 3.960 4.116 -0.156 RESID 90 (E): C 179.100 179.100 179.029 0.071 RESID 90 (E): CA 58.200 58.200 57.936 0.264 RESID 90 (E): CB 28.800 28.800 29.326 -0.526 RESID 90 (E): H 7.410 7.410 7.574 -0.164 RESID 91 (A): N 122.400 122.400 123.049 -0.649 RESID 91 (A): HA 4.020 4.020 3.960 0.060 RESID 91 (A): C 178.700 178.700 179.312 -0.612 RESID 91 (A): CA 54.000 54.000 54.916 -0.916 RESID 91 (A): CB 18.000 18.000 18.119 -0.119 RESID 91 (A): H 7.610 7.610 7.662 -0.052 RESID 92 (A): N 118.000 118.000 118.712 -0.712 RESID 92 (A): HA 3.670 3.670 4.250 -0.580 RESID 92 (A): C 177.900 177.900 178.575 -0.675 RESID 92 (A): CA 53.900 53.900 53.439 0.461 RESID 92 (A): CB 17.900 17.900 18.440 -0.540 RESID 92 (A): H 7.740 7.740 7.953 -0.213 RESID 93 (K): N 114.600 114.600 118.110 -3.510 RESID 93 (K): HA 3.770 3.770 4.183 -0.413 RESID 93 (K): C 177.000 177.000 177.804 -0.804 RESID 93 (K): CA 57.500 57.500 58.638 -1.138 RESID 93 (K): CB 31.800 31.800 32.696 -0.896 RESID 93 (K): H 7.200 7.200 7.514 -0.314 RESID 94 (S): N 113.000 113.000 110.933 2.067 RESID 94 (S): HA 4.450 4.450 4.539 -0.089 RESID 94 (S): C 174.500 174.500 174.455 0.045 RESID 94 (S): CA 58.800 58.800 59.292 -0.492 RESID 94 (S): CB 63.900 63.900 64.623 -0.723 RESID 94 (S): H 7.530 7.530 7.727 -0.197 RESID 95 (V): N 122.100 122.100 118.404 3.696 RESID 95 (V): HA 3.940 3.940 4.388 -0.448 RESID 95 (V): C 175.400 175.400 174.009 1.391 RESID 95 (V): CA 63.200 63.200 60.846 2.354 RESID 95 (V): CB 31.500 31.500 33.877 -2.377 RESID 95 (V): H 7.440 7.440 7.221 0.219 RESID 96 (K): N 126.300 126.300 123.759 2.541 RESID 96 (K): HA 4.400 4.400 4.516 -0.116 RESID 96 (K): C 176.000 176.000 175.469 0.531 RESID 96 (K): CA 55.500 55.500 55.309 0.191 RESID 96 (K): CB 32.500 32.500 35.162 -2.662 RESID 96 (K): H 8.470 8.470 8.398 0.072 RESID 97 (L): N 123.400 123.400 123.921 -0.521 RESID 97 (L): HA 4.410 4.410 4.407 0.003 RESID 97 (L): C 176.700 176.700 176.707 -0.007 RESID 97 (L): CA 54.400 54.400 55.412 -1.012 RESID 97 (L): CB 42.300 42.300 42.351 -0.051 RESID 97 (L): H 8.140 8.140 8.340 -0.200 RESID 98 (E): N 121.400 121.400 124.147 -2.747 RESID 98 (E): HA 4.340 4.340 4.123 0.217 RESID 98 (E): C 175.900 175.900 175.556 0.344 RESID 98 (E): CA 56.200 56.200 57.228 -1.028 RESID 98 (E): CB 30.100 30.100 29.774 0.326 RESID 98 (E): H 8.320 8.320 8.471 -0.151 RESID 99 (R): N 122.800 122.800 124.703 -1.903 RESID 99 (R): HA 4.810 4.810 4.716 0.094 RESID 99 (R): C 173.900 173.900 174.273 -0.373 RESID 99 (R): CA 53.600 53.600 52.798 0.802 RESID 99 (R): CB 29.900 29.900 29.808 0.092 RESID 99 (R): H 8.280 8.280 8.142 0.138 RESID 100 (P): HA 4.520 4.520 4.512 0.008 RESID 100 (P): C 176.700 176.700 176.291 0.409 RESID 100 (P): CA 62.800 62.800 63.066 -0.266 RESID 100 (P): CB 31.700 31.700 31.638 0.062 RESID 101 (V): N 120.500 120.500 122.263 -1.763 RESID 101 (V): HA 4.130 4.130 4.444 -0.314 RESID 101 (V): C 176.000 176.000 175.412 0.588 RESID 101 (V): CA 62.100 62.100 62.148 -0.048 RESID 101 (V): CB 32.200 32.200 34.385 -2.185 RESID 101 (V): H 8.230 8.230 8.398 -0.168 RESID 102 (R): N 124.600 124.600 126.013 -1.413 RESID 102 (R): HA 4.420 4.420 4.442 -0.022 RESID 102 (R): C 176.400 176.400 176.401 -0.001 RESID 102 (R): CA 55.900 55.900 55.986 -0.086 RESID 102 (R): CB 30.700 30.700 30.956 -0.256 RESID 102 (R): H 8.390 8.390 8.814 -0.424 RESID 103 (G): N 110.400 110.400 110.084 0.316 RESID 103 (G): C 172.900 172.900 175.371 -2.471 RESID 103 (G): CA 45.000 45.000 45.094 -0.094 RESID 103 (G): H 8.400 8.400 8.214 0.186 N HA C CA CB H RESID 6 (S): 2.484 -0.011 0.667 -0.418 -0.493 -0.408 RESID 7 (A): 2.843 -0.179 0.623 0.651 -0.885 0.894 RESID 8 (N): 0.753 0.438 0.286 -1.080 -0.317 -0.337 RESID 9 (A): 1.609 0.297 0.189 -0.943 1.061 -0.318 RESID 10 (E): 0.090 0.146 -0.795 -1.488 -0.608 -0.463 RESID 11 (D): 2.769 -0.307 -0.550 -0.383 -1.929 -0.166 RESID 12 (A): 1.564 0.052 1.359 -1.041 -0.173 -0.074 RESID 13 (Q): 1.158 -0.132 -0.877 -0.806 -0.785 -0.578 RESID 14 (E): 1.228 0.063 -0.302 -1.278 -0.015 -0.340 RESID 15 (F): 3.443 0.021 1.079 -0.715 -2.853 0.339 RESID 16 (S): 1.545 0.467 -0.600 -2.097 1.505 0.697 RESID 17 (D): -2.050 0.183 1.136 0.073 -1.153 0.321 RESID 18 (V): 1.243 -0.193 -0.258 1.498 -0.047 0.280 RESID 19 (E): 1.529 -0.405 -0.086 0.801 -0.967 0.262 RESID 20 (R): 1.737 0.135 0.868 0.991 -0.453 0.891 RESID 21 (A): 0.156 0.323 -0.253 0.172 -0.606 0.508 RESID 22 (I): 0.144 -0.015 -0.612 0.156 -0.341 0.248 RESID 23 (E): 1.273 -0.080 -1.150 0.710 0.327 0.033 RESID 24 (T): 0.620 -0.258 0.133 -0.140 -0.541 0.572 RESID 25 (L): 2.392 -0.006 -0.900 1.733 0.144 0.515 RESID 26 (I): -0.297 0.179 -0.977 0.719 0.580 0.097 RESID 27 (K): 0.996 -0.032 0.434 1.165 0.567 0.266 RESID 28 (N): 0.419 -0.118 -1.202 1.954 1.612 0.382 RESID 29 (F): -2.406 0.372 -0.429 0.065 -0.193 -0.048 RESID 30 (H): -1.926 -0.587 -0.642 0.060 -0.333 0.373 RESID 31 (Q): -0.468 0.008 -0.612 -0.733 -0.007 -0.066 RESID 32 (Y): -1.454 -0.233 -1.265 0.170 -1.449 -0.343 RESID 33 (S): -2.538 -0.161 -0.001 -0.987 1.325 -0.628 RESID 34 (V): 5.476 -0.231 1.015 0.893 0.230 0.174 RESID 35 (E): 0.967 -0.087 0.034 0.330 -0.659 0.551 RESID 36 (G): 1.610 ----- -0.980 0.420 ----- 0.167 RESID 37 (G): -2.190 ----- -0.676 1.052 ----- -0.486 RESID 38 (K): 1.056 0.446 -1.115 -2.971 0.955 -0.202 RESID 39 (E): 1.421 0.248 0.378 -1.448 -0.139 0.611 RESID 40 (T): 1.931 0.446 0.396 -0.888 0.595 -0.102 RESID 41 (L): -2.625 0.603 1.652 -0.426 0.484 0.202 RESID 42 (T): -4.833 0.122 0.207 0.435 -1.239 0.140 RESID 43 (P): ----- 0.061 -0.080 0.010 0.016 ----- RESID 44 (S): -0.342 -0.072 -0.197 0.356 -0.674 -0.553 RESID 45 (E): 2.068 -0.003 0.821 1.067 0.213 0.044 RESID 46 (L): -3.936 0.204 -1.081 -1.087 -1.050 -0.141 RESID 47 (R): 2.206 -0.161 0.129 0.763 -0.832 0.331 RESID 48 (D): 2.240 -0.086 -1.528 0.487 -1.828 0.633 RESID 49 (L): 4.371 -0.598 0.832 1.675 0.535 0.110 RESID 50 (V): -1.485 0.054 1.136 -0.816 0.126 0.531 RESID 51 (T): 2.930 -0.038 0.502 0.750 0.535 0.182 RESID 52 (Q): -1.777 -0.100 1.034 0.382 -0.399 0.710 RESID 53 (Q): -5.558 0.360 0.368 -1.607 -2.071 0.587 RESID 54 (L): 0.103 0.381 2.141 1.530 0.477 -0.228 RESID 55 (P): ----- 0.214 0.920 0.446 -1.251 ----- RESID 56 (H): 0.148 0.086 -0.244 -0.041 -0.893 1.583 RESID 57 (L): -2.450 0.101 -0.203 -0.453 0.546 -0.179 RESID 58 (M): 0.867 -0.236 -1.717 0.527 -1.825 0.544 RESID 59 (P): ----- -0.200 0.832 1.012 -0.521 ----- RESID 60 (S): -4.218 0.106 -1.130 -0.995 0.256 -0.186 RESID 61 (N): -1.923 0.516 -1.414 -3.392 0.809 -0.920 RESID 62 (C): -2.755 0.420 -1.050 -4.652 -0.476 -0.238 RESID 63 (G): 5.097 ----- 0.621 -0.640 ----- 0.504 RESID 64 (L): 1.017 -0.145 -1.058 0.324 0.284 0.596 RESID 65 (E): -1.360 -0.056 0.630 0.836 -0.422 0.661 RESID 66 (E): 0.791 0.017 -0.590 0.292 0.025 0.351 RESID 67 (K): 0.016 -0.019 0.481 1.145 0.089 -0.051 RESID 68 (I): -1.672 0.047 0.174 -0.034 -0.091 0.764 RESID 69 (A): 1.009 0.241 0.223 -0.693 -0.280 0.007 RESID 70 (N): -1.557 0.400 -1.701 -1.823 -0.082 0.104 RESID 71 (L): -0.172 0.269 -0.465 -1.303 0.671 -0.528 RESID 72 (G): 1.360 ----- -1.048 -0.805 ----- 0.430 RESID 73 (S): -0.144 0.337 0.279 -1.159 0.152 0.338 RESID 74 (C): -0.649 0.058 0.846 -0.028 -1.794 0.872 RESID 75 (N): -4.320 0.288 -2.339 -1.293 -0.073 -0.307 RESID 76 (D): -0.437 0.180 -2.208 -1.874 -0.208 -0.308 RESID 77 (S): -1.077 -0.068 -1.286 0.565 -0.425 0.582 RESID 78 (K): 2.049 0.673 0.548 -2.141 1.368 0.354 RESID 79 (L): 6.663 0.068 -0.290 0.639 -0.696 0.652 RESID 80 (E): 1.919 -0.059 0.882 0.848 -1.270 0.142 RESID 81 (F): 0.967 -0.295 0.217 -0.553 -0.881 0.853 RESID 82 (R): -1.785 -0.083 -0.031 1.144 -0.052 0.161 RESID 83 (S): 0.693 0.186 -0.804 0.123 -0.257 -0.341 RESID 84 (F): -0.890 -0.049 -1.369 -1.095 -0.288 -0.219 RESID 85 (W): 0.223 -0.478 ----- -0.949 -0.455 1.118 RESID 86 (E): 1.544 0.099 0.205 -0.403 0.142 -0.281 RESID 87 (L): 1.637 -0.044 0.151 1.397 -0.621 0.198 RESID 88 (I): -5.266 0.180 -0.326 -2.343 -1.231 0.335 RESID 89 (G): 0.697 ----- 0.283 -1.623 ----- -0.196 RESID 90 (E): -1.232 -0.156 0.071 0.264 -0.526 -0.164 RESID 91 (A): -0.649 0.060 -0.612 -0.916 -0.119 -0.052 RESID 92 (A): -0.712 -0.580 -0.675 0.461 -0.540 -0.213 RESID 93 (K): -3.510 -0.413 -0.804 -1.138 -0.896 -0.314 RESID 94 (S): 2.067 -0.089 0.045 -0.492 -0.723 -0.197 RESID 95 (V): 3.696 -0.448 1.391 2.354 -2.377 0.219 RESID 96 (K): 2.541 -0.116 0.531 0.191 -2.662 0.072 RESID 97 (L): -0.521 0.003 -0.007 -1.012 -0.051 -0.200 RESID 98 (E): -2.747 0.217 0.344 -1.028 0.326 -0.151 RESID 99 (R): -1.903 0.094 -0.373 0.802 0.092 0.138 RESID 100 (P): ----- 0.008 0.409 -0.266 0.062 ----- RESID 101 (V): -1.763 -0.314 0.588 -0.048 -2.185 -0.168 RESID 102 (R): -1.413 -0.022 -0.001 -0.086 -0.256 -0.424 RESID 103 (G): 0.316 ----- -2.471 -0.094 ----- 0.186 DATA CS_STAT_INFO N RMS: 2.299 ppm Count: 95 Average Difference: -0.165 +/- 2.305 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 95 Average Difference: -0.001 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 98 Average Difference: 0.156 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 99 Average Difference: 0.204 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 0.936 ppm Count: 93 Average Difference: 0.347 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 95 Average Difference: -0.132 +/- 0.436 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 123.388 0.712 RESID 5 (R): HA 4.050 4.050 4.230 -0.180 RESID 5 (R): C 173.800 173.800 175.002 -1.202 RESID 5 (R): CA 56.000 56.000 57.044 -1.044 RESID 5 (R): CB 30.700 30.700 30.439 0.261 RESID 5 (R): H 8.570 8.570 8.374 0.196 RESID 6 (S): N 117.500 117.500 116.990 0.510 RESID 6 (S): HA 4.510 4.510 4.599 -0.089 RESID 6 (S): C 174.100 174.100 173.636 0.464 RESID 6 (S): CA 58.000 58.000 58.388 -0.388 RESID 6 (S): CB 63.700 63.700 62.921 0.779 RESID 6 (S): H 8.370 8.370 8.621 -0.251 RESID 7 (A): N 125.900 125.900 128.290 -2.390 RESID 7 (A): HA 4.400 4.400 4.659 -0.259 RESID 7 (A): C 177.200 177.200 177.376 -0.176 RESID 7 (A): CA 52.600 52.600 51.885 0.715 RESID 7 (A): CB 19.000 19.000 19.548 -0.548 RESID 7 (A): H 8.410 8.410 8.449 -0.039 RESID 8 (N): N 117.400 117.400 120.307 -2.907 RESID 8 (N): HA 4.770 4.770 4.291 0.479 RESID 8 (N): C 174.900 174.900 176.762 -1.862 RESID 8 (N): CA 52.900 52.900 56.436 -3.536 RESID 8 (N): CB 38.800 38.800 38.403 0.397 RESID 8 (N): H 8.360 8.360 8.943 -0.583 RESID 9 (A): N 124.400 124.400 117.874 6.526 RESID 9 (A): HA 4.350 4.350 4.370 -0.020 RESID 9 (A): C 177.800 177.800 179.409 -1.609 RESID 9 (A): CA 52.700 52.700 53.581 -0.881 RESID 9 (A): CB 18.900 18.900 19.316 -0.416 RESID 9 (A): H 8.270 8.270 8.149 0.121 RESID 10 (E): N 119.300 119.300 120.446 -1.146 RESID 10 (E): HA 4.310 4.310 4.149 0.161 RESID 10 (E): C 176.400 176.400 177.730 -1.330 RESID 10 (E): CA 56.900 56.900 58.478 -1.578 RESID 10 (E): CB 29.600 29.600 29.605 -0.005 RESID 10 (E): H 8.470 8.470 8.085 0.385 RESID 11 (D): N 120.600 120.600 117.998 2.602 RESID 11 (D): HA 4.610 4.610 4.617 -0.007 RESID 11 (D): C 176.100 176.100 175.362 0.738 RESID 11 (D): CA 54.300 54.300 53.557 0.743 RESID 11 (D): CB 40.800 40.800 41.120 -0.320 RESID 11 (D): H 8.200 8.200 7.816 0.384 RESID 12 (A): N 123.800 123.800 120.163 3.637 RESID 12 (A): HA 4.090 4.090 4.088 0.002 RESID 12 (A): C 177.800 177.800 175.864 1.936 RESID 12 (A): CA 52.500 52.500 53.153 -0.653 RESID 12 (A): CB 18.800 18.800 18.383 0.417 RESID 12 (A): H 8.070 8.070 7.384 0.686 RESID 13 (Q): N 118.500 118.500 118.766 -0.266 RESID 13 (Q): HA 4.270 4.270 4.585 -0.315 RESID 13 (Q): C 175.700 175.700 176.606 -0.906 RESID 13 (Q): CA 55.900 55.900 54.801 1.099 RESID 13 (Q): CB 29.100 29.100 31.810 -2.710 RESID 13 (Q): H 8.230 8.230 8.569 -0.339 RESID 14 (E): N 120.600 120.600 118.752 1.848 RESID 14 (E): HA 4.300 4.300 4.104 0.196 RESID 14 (E): C 175.800 175.800 175.892 -0.092 RESID 14 (E): CA 55.800 55.800 57.560 -1.760 RESID 14 (E): CB 29.900 29.900 29.293 0.607 RESID 14 (E): H 8.100 8.100 8.452 -0.352 RESID 15 (F): N 121.100 121.100 117.790 3.310 RESID 15 (F): HA 4.880 4.880 4.902 -0.022 RESID 15 (F): C 176.900 176.900 176.659 0.241 RESID 15 (F): CA 55.300 55.300 55.428 -0.128 RESID 15 (F): CB 39.300 39.300 39.719 -0.419 RESID 15 (F): H 8.030 8.030 7.287 0.743 RESID 16 (S): N 119.400 119.400 117.185 2.215 RESID 16 (S): HA 4.850 4.850 4.442 0.408 RESID 16 (S): C 174.800 174.800 175.774 -0.974 RESID 16 (S): CA 57.000 57.000 58.182 -1.182 RESID 16 (S): CB 65.600 65.600 64.558 1.042 RESID 16 (S): H 9.530 9.530 8.509 1.021 RESID 17 (D): N 121.300 121.300 120.689 0.611 RESID 17 (D): HA 4.550 4.550 4.461 0.089 RESID 17 (D): C 179.700 179.700 177.599 2.101 RESID 17 (D): CA 58.000 58.000 57.673 0.327 RESID 17 (D): CB 39.500 39.500 40.535 -1.035 RESID 17 (D): H 9.270 9.270 8.857 0.413 RESID 18 (V): N 120.600 120.600 119.692 0.908 RESID 18 (V): HA 3.680 3.680 4.028 -0.348 RESID 18 (V): C 176.900 176.900 176.950 -0.050 RESID 18 (V): CA 66.500 66.500 64.746 1.754 RESID 18 (V): CB 31.900 31.900 32.202 -0.302 RESID 18 (V): H 8.230 8.230 7.515 0.715 RESID 19 (E): N 121.000 121.000 120.139 0.861 RESID 19 (E): HA 3.740 3.740 3.899 -0.159 RESID 19 (E): C 178.600 178.600 178.733 -0.133 RESID 19 (E): CA 60.000 60.000 59.603 0.397 RESID 19 (E): CB 28.700 28.700 29.544 -0.844 RESID 19 (E): H 8.180 8.180 7.947 0.233 RESID 20 (R): N 118.100 118.100 117.358 0.742 RESID 20 (R): HA 4.300 4.300 4.537 -0.237 RESID 20 (R): C 178.700 178.700 178.024 0.676 RESID 20 (R): CA 59.100 59.100 59.073 0.027 RESID 20 (R): CB 29.700 29.700 30.048 -0.348 RESID 20 (R): H 8.920 8.920 8.605 0.315 RESID 21 (A): N 123.800 123.800 123.985 -0.185 RESID 21 (A): HA 4.420 4.420 4.175 0.245 RESID 21 (A): C 179.300 179.300 179.696 -0.396 RESID 21 (A): CA 55.200 55.200 54.883 0.317 RESID 21 (A): CB 17.900 17.900 18.169 -0.269 RESID 21 (A): H 8.060 8.060 7.644 0.416 RESID 22 (I): N 118.200 118.200 118.861 -0.661 RESID 22 (I): HA 3.720 3.720 3.699 0.021 RESID 22 (I): C 177.500 177.500 178.030 -0.530 RESID 22 (I): CA 66.000 66.000 66.034 -0.034 RESID 22 (I): CB 37.400 37.400 37.736 -0.336 RESID 22 (I): H 8.010 8.010 7.707 0.303 RESID 23 (E): N 120.100 120.100 119.822 0.278 RESID 23 (E): HA 3.960 3.960 4.085 -0.125 RESID 23 (E): C 178.000 178.000 179.019 -1.019 RESID 23 (E): CA 60.300 60.300 60.020 0.280 RESID 23 (E): CB 29.500 29.500 29.738 -0.238 RESID 23 (E): H 8.450 8.450 7.887 0.563 RESID 24 (T): N 117.300 117.300 116.721 0.579 RESID 24 (T): HA 4.010 4.010 4.160 -0.150 RESID 24 (T): C 177.000 177.000 176.950 0.050 RESID 24 (T): CA 67.100 67.100 67.051 0.049 RESID 24 (T): CB 68.200 68.200 68.501 -0.301 RESID 24 (T): H 8.720 8.720 8.087 0.633 RESID 25 (L): N 123.400 123.400 121.861 1.539 RESID 25 (L): HA 4.280 4.280 4.215 0.065 RESID 25 (L): C 178.200 178.200 178.770 -0.570 RESID 25 (L): CA 59.300 59.300 57.864 1.436 RESID 25 (L): CB 41.700 41.700 41.490 0.210 RESID 25 (L): H 8.150 8.150 7.856 0.294 RESID 26 (I): N 119.500 119.500 119.576 -0.076 RESID 26 (I): HA 4.000 4.000 3.638 0.362 RESID 26 (I): C 177.900 177.900 178.508 -0.608 RESID 26 (I): CA 64.100 64.100 63.715 0.385 RESID 26 (I): CB 37.300 37.300 36.727 0.573 RESID 26 (I): H 8.510 8.510 8.134 0.376 RESID 27 (K): N 120.500 120.500 118.615 1.885 RESID 27 (K): HA 4.150 4.150 4.191 -0.041 RESID 27 (K): C 179.600 179.600 179.061 0.539 RESID 27 (K): CA 60.100 60.100 59.734 0.366 RESID 27 (K): CB 32.000 32.000 31.784 0.216 RESID 27 (K): H 9.000 9.000 8.659 0.341 RESID 28 (N): N 117.300 117.300 115.905 1.395 RESID 28 (N): HA 4.560 4.560 4.655 -0.095 RESID 28 (N): C 176.000 176.000 176.494 -0.494 RESID 28 (N): CA 57.700 57.700 55.782 1.918 RESID 28 (N): CB 40.300 40.300 38.315 1.985 RESID 28 (N): H 7.990 7.990 7.720 0.270 RESID 29 (F): N 119.100 119.100 121.264 -2.164 RESID 29 (F): HA 3.910 3.910 3.381 0.529 RESID 29 (F): C 176.200 176.200 176.744 -0.544 RESID 29 (F): CA 61.200 61.200 60.827 0.373 RESID 29 (F): CB 38.600 38.600 38.441 0.159 RESID 29 (F): H 7.990 7.990 7.620 0.370 RESID 30 (H): N 114.700 114.700 116.920 -2.220 RESID 30 (H): HA 4.320 4.320 4.098 0.222 RESID 30 (H): C 177.400 177.400 177.408 -0.008 RESID 30 (H): CA 58.500 58.500 59.182 -0.682 RESID 30 (H): CB 29.600 29.600 29.670 -0.070 RESID 30 (H): H 8.180 8.180 7.478 0.702 RESID 31 (Q): N 118.500 118.500 115.647 2.853 RESID 31 (Q): HA 4.080 4.080 4.109 -0.029 RESID 31 (Q): C 176.600 176.600 176.707 -0.107 RESID 31 (Q): CA 57.800 57.800 56.915 0.885 RESID 31 (Q): CB 28.400 28.400 28.034 0.366 RESID 31 (Q): H 8.280 8.280 8.218 0.062 RESID 32 (Y): N 115.700 115.700 117.953 -2.253 RESID 32 (Y): HA 4.210 4.210 4.460 -0.250 RESID 32 (Y): C 174.800 174.800 175.991 -1.191 RESID 32 (Y): CA 59.700 59.700 58.737 0.963 RESID 32 (Y): CB 38.700 38.700 40.357 -1.657 RESID 32 (Y): H 7.410 7.410 7.675 -0.265 RESID 33 (S): N 114.000 114.000 117.481 -3.481 RESID 33 (S): HA 4.530 4.530 4.254 0.276 RESID 33 (S): C 175.000 175.000 175.141 -0.141 RESID 33 (S): CA 57.200 57.200 57.634 -0.434 RESID 33 (S): CB 63.200 63.200 60.692 2.508 RESID 33 (S): H 7.260 7.260 8.092 -0.832 RESID 34 (V): N 126.600 126.600 121.034 5.566 RESID 34 (V): HA 4.010 4.010 4.353 -0.343 RESID 34 (V): C 177.800 177.800 176.605 1.195 RESID 34 (V): CA 64.400 64.400 63.542 0.858 RESID 34 (V): CB 32.100 32.100 32.358 -0.258 RESID 34 (V): H 8.490 8.490 8.217 0.273 RESID 35 (E): N 122.100 122.100 120.675 1.425 RESID 35 (E): HA 4.250 4.250 4.383 -0.133 RESID 35 (E): C 177.800 177.800 178.949 -1.149 RESID 35 (E): CA 57.500 57.500 57.339 0.161 RESID 35 (E): CB 29.800 29.800 30.639 -0.839 RESID 35 (E): H 8.980 8.980 8.557 0.423 RESID 36 (G): N 108.500 108.500 108.024 0.476 RESID 36 (G): C 175.000 175.000 174.438 0.562 RESID 36 (G): CA 45.300 45.300 44.424 0.876 RESID 36 (G): H 8.490 8.490 8.058 0.432 RESID 37 (G): N 108.700 108.700 109.962 -1.262 RESID 37 (G): C 174.100 174.100 173.423 0.677 RESID 37 (G): CA 45.800 45.800 46.317 -0.517 RESID 37 (G): H 8.140 8.140 7.907 0.233 RESID 38 (K): N 118.000 118.000 124.553 -6.553 RESID 38 (K): HA 4.470 4.470 4.934 -0.464 RESID 38 (K): C 176.000 176.000 175.665 0.335 RESID 38 (K): CA 56.100 56.100 55.898 0.202 RESID 38 (K): CB 32.700 32.700 33.486 -0.786 RESID 38 (K): H 8.050 8.050 8.315 -0.265 RESID 39 (E): N 118.100 118.100 117.008 1.092 RESID 39 (E): HA 4.560 4.560 4.966 -0.406 RESID 39 (E): C 175.600 175.600 176.318 -0.718 RESID 39 (E): CA 56.800 56.800 56.500 0.300 RESID 39 (E): CB 30.200 30.200 32.082 -1.882 RESID 39 (E): H 8.630 8.630 8.000 0.630 RESID 40 (T): N 108.100 108.100 111.378 -3.278 RESID 40 (T): HA 5.160 5.160 4.789 0.371 RESID 40 (T): C 173.400 173.400 172.455 0.945 RESID 40 (T): CA 59.300 59.300 60.308 -1.008 RESID 40 (T): CB 72.100 72.100 72.132 -0.032 RESID 40 (T): H 7.490 7.490 8.029 -0.539 RESID 41 (L): N 120.700 120.700 122.629 -1.929 RESID 41 (L): HA 5.040 5.040 4.731 0.309 RESID 41 (L): C 177.000 177.000 175.549 1.451 RESID 41 (L): CA 53.300 53.300 54.545 -1.245 RESID 41 (L): CB 45.300 45.300 45.037 0.263 RESID 41 (L): H 8.660 8.660 8.645 0.015 RESID 42 (T): N 113.500 113.500 116.379 -2.879 RESID 42 (T): HA 5.000 5.000 4.801 0.199 RESID 42 (T): C 174.100 174.100 173.550 0.550 RESID 42 (T): CA 59.800 59.800 59.284 0.516 RESID 42 (T): CB 68.100 68.100 69.912 -1.812 RESID 42 (T): H 9.130 9.130 8.434 0.696 RESID 43 (P): HA 4.150 4.150 4.144 0.006 RESID 43 (P): C 178.600 178.600 178.696 -0.096 RESID 43 (P): CA 66.200 66.200 66.249 -0.049 RESID 43 (P): CB 31.700 31.700 31.628 0.072 RESID 44 (S): N 111.600 111.600 113.321 -1.721 RESID 44 (S): HA 4.170 4.170 4.190 -0.020 RESID 44 (S): C 176.200 176.200 176.472 -0.272 RESID 44 (S): CA 61.500 61.500 62.630 -1.130 RESID 44 (S): CB 62.200 62.200 62.880 -0.680 RESID 44 (S): H 8.090 8.090 7.934 0.156 RESID 45 (E): N 123.900 123.900 121.492 2.408 RESID 45 (E): HA 4.260 4.260 4.220 0.040 RESID 45 (E): C 179.000 179.000 178.558 0.442 RESID 45 (E): CA 59.100 59.100 58.493 0.607 RESID 45 (E): CB 29.700 29.700 29.278 0.422 RESID 45 (E): H 7.700 7.700 7.696 0.004 RESID 46 (L): N 118.900 118.900 122.524 -3.624 RESID 46 (L): HA 4.080 4.080 3.951 0.129 RESID 46 (L): C 177.600 177.600 178.890 -1.290 RESID 46 (L): CA 57.300 57.300 58.287 -0.987 RESID 46 (L): CB 40.900 40.900 41.982 -1.082 RESID 46 (L): H 8.400 8.400 8.479 -0.079 RESID 47 (R): N 119.300 119.300 117.853 1.447 RESID 47 (R): HA 3.770 3.770 3.882 -0.112 RESID 47 (R): C 178.900 178.900 178.496 0.404 RESID 47 (R): CA 60.000 60.000 59.972 0.028 RESID 47 (R): CB 29.000 29.000 29.904 -0.904 RESID 47 (R): H 8.260 8.260 8.242 0.018 RESID 48 (D): N 122.300 122.300 119.692 2.608 RESID 48 (D): HA 4.430 4.430 4.481 -0.051 RESID 48 (D): C 176.700 176.700 178.579 -1.879 RESID 48 (D): CA 57.500 57.500 57.457 0.043 RESID 48 (D): CB 39.400 39.400 41.092 -1.692 RESID 48 (D): H 8.160 8.160 7.656 0.504 RESID 49 (L): N 122.600 122.600 118.416 4.184 RESID 49 (L): HA 3.170 3.170 3.623 -0.453 RESID 49 (L): C 179.100 179.100 178.228 0.872 RESID 49 (L): CA 59.000 59.000 57.758 1.242 RESID 49 (L): CB 41.300 41.300 40.697 0.603 RESID 49 (L): H 7.980 7.980 7.957 0.023 RESID 50 (V): N 118.200 118.200 120.342 -2.142 RESID 50 (V): HA 3.550 3.550 3.553 -0.003 RESID 50 (V): C 178.800 178.800 178.069 0.731 RESID 50 (V): CA 66.400 66.400 67.378 -0.978 RESID 50 (V): CB 31.500 31.500 31.229 0.271 RESID 50 (V): H 8.390 8.390 7.933 0.457 RESID 51 (T): N 115.000 115.000 112.566 2.434 RESID 51 (T): HA 3.990 3.990 4.003 -0.013 RESID 51 (T): C 176.000 176.000 175.951 0.049 RESID 51 (T): CA 65.800 65.800 64.957 0.843 RESID 51 (T): CB 68.900 68.900 68.572 0.328 RESID 51 (T): H 8.480 8.480 7.580 0.900 RESID 52 (Q): N 116.400 116.400 118.393 -1.993 RESID 52 (Q): HA 4.250 4.250 4.334 -0.084 RESID 52 (Q): C 178.300 178.300 177.424 0.876 RESID 52 (Q): CA 57.800 57.800 57.733 0.067 RESID 52 (Q): CB 28.500 28.500 29.235 -0.735 RESID 52 (Q): H 8.180 8.180 7.579 0.601 RESID 53 (Q): N 112.100 112.100 117.613 -5.513 RESID 53 (Q): HA 4.850 4.850 4.478 0.372 RESID 53 (Q): C 176.900 176.900 176.614 0.286 RESID 53 (Q): CA 55.000 55.000 56.810 -1.810 RESID 53 (Q): CB 28.400 28.400 30.292 -1.892 RESID 53 (Q): H 8.490 8.490 8.229 0.261 RESID 54 (L): N 119.800 119.800 119.395 0.405 RESID 54 (L): HA 5.250 5.250 4.895 0.355 RESID 54 (L): C 176.900 176.900 174.659 2.241 RESID 54 (L): CA 53.900 53.900 52.532 1.368 RESID 54 (L): CB 42.100 42.100 41.709 0.391 RESID 54 (L): H 7.920 7.920 8.118 -0.198 RESID 55 (P): HA 4.470 4.470 4.298 0.172 RESID 55 (P): C 178.300 178.300 177.213 1.087 RESID 55 (P): CA 65.300 65.300 64.741 0.559 RESID 55 (P): CB 30.700 30.700 31.669 -0.969 RESID 56 (H): N 116.500 116.500 115.959 0.541 RESID 56 (H): HA 4.590 4.590 4.537 0.053 RESID 56 (H): C 176.300 176.300 176.384 -0.084 RESID 56 (H): CA 57.800 57.800 58.204 -0.404 RESID 56 (H): CB 28.300 28.300 29.573 -1.273 RESID 56 (H): H 9.770 9.770 8.338 1.432 RESID 57 (L): N 116.600 116.600 119.073 -2.473 RESID 57 (L): HA 4.330 4.330 4.309 0.021 RESID 57 (L): C 176.400 176.400 176.160 0.240 RESID 57 (L): CA 55.400 55.400 56.269 -0.869 RESID 57 (L): CB 42.500 42.500 42.441 0.059 RESID 57 (L): H 7.830 7.830 7.871 -0.041 RESID 58 (M): N 118.000 118.000 115.960 2.040 RESID 58 (M): HA 4.540 4.540 4.805 -0.265 RESID 58 (M): C 171.600 171.600 173.090 -1.490 RESID 58 (M): CA 53.500 53.500 51.782 1.718 RESID 58 (M): CB 32.700 32.700 33.116 -0.416 RESID 58 (M): H 7.970 7.970 7.927 0.043 RESID 59 (P): HA 4.450 4.450 4.485 -0.035 RESID 59 (P): C 177.400 177.400 178.272 -0.872 RESID 59 (P): CA 63.100 63.100 62.492 0.607 RESID 59 (P): CB 31.900 31.900 32.780 -0.880 RESID 60 (S): N 114.900 114.900 117.958 -3.058 RESID 60 (S): HA 4.340 4.340 3.945 0.395 RESID 60 (S): C 174.700 174.700 176.465 -1.765 RESID 60 (S): CA 59.100 59.100 61.698 -2.598 RESID 60 (S): CB 63.200 63.200 63.004 0.196 RESID 60 (S): H 8.360 8.360 8.930 -0.570 RESID 61 (N): N 120.800 120.800 119.405 1.395 RESID 61 (N): HA 4.810 4.810 4.524 0.286 RESID 61 (N): C 175.500 175.500 176.195 -0.695 RESID 61 (N): CA 53.000 53.000 55.195 -2.195 RESID 61 (N): CB 37.900 37.900 38.407 -0.507 RESID 61 (N): H 7.990 7.990 8.084 -0.094 RESID 62 (C): N 117.800 117.800 117.743 0.057 RESID 62 (C): HA 4.590 4.590 4.323 0.267 RESID 62 (C): C 175.300 175.300 175.096 0.204 RESID 62 (C): CA 59.200 59.200 60.140 -0.940 RESID 62 (C): CB 27.400 27.400 28.289 -0.889 RESID 62 (C): H 8.260 8.260 7.757 0.503 RESID 63 (G): N 111.300 111.300 109.665 1.635 RESID 63 (G): C 175.600 175.600 175.083 0.517 RESID 63 (G): CA 46.300 46.300 44.920 1.380 RESID 63 (G): H 8.520 8.520 7.612 0.908 RESID 64 (L): N 122.400 122.400 120.313 2.087 RESID 64 (L): HA 4.050 4.050 4.131 -0.081 RESID 64 (L): C 177.900 177.900 178.035 -0.135 RESID 64 (L): CA 57.600 57.600 56.312 1.288 RESID 64 (L): CB 42.000 42.000 41.005 0.995 RESID 64 (L): H 7.910 7.910 8.271 -0.361 RESID 65 (E): N 117.900 117.900 120.526 -2.626 RESID 65 (E): HA 3.910 3.910 3.867 0.043 RESID 65 (E): C 179.100 179.100 177.911 1.189 RESID 65 (E): CA 60.000 60.000 58.802 1.198 RESID 65 (E): CB 28.400 28.400 28.244 0.156 RESID 65 (E): H 8.660 8.660 8.071 0.589 RESID 66 (E): N 120.000 120.000 120.794 -0.794 RESID 66 (E): HA 4.120 4.120 4.028 0.092 RESID 66 (E): C 178.200 178.200 178.665 -0.465 RESID 66 (E): CA 59.100 59.100 59.179 -0.079 RESID 66 (E): CB 29.100 29.100 29.475 -0.375 RESID 66 (E): H 8.220 8.220 8.358 -0.138 RESID 67 (K): N 119.300 119.300 116.023 3.277 RESID 67 (K): HA 4.140 4.140 4.186 -0.046 RESID 67 (K): C 179.400 179.400 178.037 1.363 RESID 67 (K): CA 58.900 58.900 56.725 2.175 RESID 67 (K): CB 32.100 32.100 32.126 -0.026 RESID 67 (K): H 7.780 7.780 7.664 0.116 RESID 68 (I): N 118.400 118.400 119.660 -1.260 RESID 68 (I): HA 3.720 3.720 3.912 -0.192 RESID 68 (I): C 177.800 177.800 177.087 0.713 RESID 68 (I): CA 64.500 64.500 63.426 1.074 RESID 68 (I): CB 37.300 37.300 38.405 -1.105 RESID 68 (I): H 8.230 8.230 7.493 0.737 RESID 69 (A): N 122.900 122.900 121.378 1.522 RESID 69 (A): HA 4.220 4.220 4.035 0.185 RESID 69 (A): C 179.600 179.600 178.987 0.613 RESID 69 (A): CA 54.400 54.400 54.840 -0.440 RESID 69 (A): CB 17.900 17.900 18.306 -0.406 RESID 69 (A): H 8.070 8.070 8.314 -0.244 RESID 70 (N): N 115.400 115.400 116.021 -0.621 RESID 70 (N): HA 4.870 4.870 4.594 0.276 RESID 70 (N): C 176.500 176.500 176.714 -0.214 RESID 70 (N): CA 54.300 54.300 55.152 -0.852 RESID 70 (N): CB 38.700 38.700 39.402 -0.702 RESID 70 (N): H 7.880 7.880 8.000 -0.120 RESID 71 (L): N 120.600 120.600 115.945 4.655 RESID 71 (L): HA 4.330 4.330 4.646 -0.316 RESID 71 (L): C 178.300 178.300 176.805 1.495 RESID 71 (L): CA 56.300 56.300 54.520 1.780 RESID 71 (L): CB 42.300 42.300 43.023 -0.723 RESID 71 (L): H 7.820 7.820 7.471 0.349 RESID 72 (G): N 106.800 106.800 107.862 -1.062 RESID 72 (G): C 174.400 174.400 175.300 -0.900 RESID 72 (G): CA 45.700 45.700 44.531 1.169 RESID 72 (G): H 8.240 8.240 7.748 0.492 RESID 73 (S): N 115.600 115.600 119.205 -3.605 RESID 73 (S): HA 4.570 4.570 4.327 0.243 RESID 73 (S): C 175.000 175.000 174.943 0.057 RESID 73 (S): CA 58.900 58.900 60.129 -1.229 RESID 73 (S): CB 63.600 63.600 63.547 0.053 RESID 73 (S): H 8.220 8.220 8.637 -0.417 RESID 74 (C): N 119.300 119.300 118.108 1.192 RESID 74 (C): HA 4.650 4.650 4.616 0.034 RESID 74 (C): C 174.500 174.500 173.531 0.969 RESID 74 (C): CA 58.700 58.700 57.504 1.196 RESID 74 (C): CB 27.700 27.700 28.008 -0.308 RESID 74 (C): H 8.260 8.260 7.762 0.498 RESID 75 (N): N 120.000 120.000 121.104 -1.104 RESID 75 (N): HA 4.840 4.840 4.513 0.327 RESID 75 (N): C 174.700 174.700 176.312 -1.612 RESID 75 (N): CA 53.800 53.800 54.110 -0.310 RESID 75 (N): CB 38.900 38.900 39.440 -0.540 RESID 75 (N): H 8.430 8.430 7.781 0.649 RESID 76 (D): N 119.200 119.200 126.024 -6.824 RESID 76 (D): HA 4.670 4.670 4.391 0.279 RESID 76 (D): C 175.500 175.500 177.319 -1.819 RESID 76 (D): CA 54.400 54.400 56.934 -2.534 RESID 76 (D): CB 40.600 40.600 40.902 -0.302 RESID 76 (D): H 8.300 8.300 8.833 -0.533 RESID 77 (S): N 112.800 112.800 113.891 -1.091 RESID 77 (S): HA 4.260 4.260 4.365 -0.105 RESID 77 (S): C 173.300 173.300 173.982 -0.682 RESID 77 (S): CA 59.000 59.000 58.795 0.205 RESID 77 (S): CB 63.100 63.100 63.747 -0.647 RESID 77 (S): H 8.220 8.220 8.326 -0.106 RESID 78 (K): N 120.600 120.600 117.950 2.650 RESID 78 (K): HA 4.560 4.560 4.031 0.529 RESID 78 (K): C 175.300 175.300 175.183 0.117 RESID 78 (K): CA 55.600 55.600 57.220 -1.620 RESID 78 (K): CB 33.300 33.300 32.558 0.742 RESID 78 (K): H 7.930 7.930 7.453 0.477 RESID 79 (L): N 123.700 123.700 116.271 7.429 RESID 79 (L): HA 4.780 4.780 4.808 -0.028 RESID 79 (L): C 176.100 176.100 176.874 -0.774 RESID 79 (L): CA 54.200 54.200 53.304 0.895 RESID 79 (L): CB 42.000 42.000 44.442 -2.442 RESID 79 (L): H 9.020 9.020 8.285 0.735 RESID 80 (E): N 121.200 121.200 117.996 3.204 RESID 80 (E): HA 4.900 4.900 5.051 -0.151 RESID 80 (E): C 177.100 177.100 177.332 -0.232 RESID 80 (E): CA 55.200 55.200 54.431 0.769 RESID 80 (E): CB 31.600 31.600 32.413 -0.813 RESID 80 (E): H 8.630 8.630 8.480 0.150 RESID 81 (F): N 123.500 123.500 122.546 0.954 RESID 81 (F): HA 3.530 3.530 2.920 0.610 RESID 81 (F): C 177.000 177.000 176.415 0.585 RESID 81 (F): CA 62.300 62.300 62.861 -0.561 RESID 81 (F): CB 38.500 38.500 39.300 -0.800 RESID 81 (F): H 9.360 9.360 8.762 0.598 RESID 82 (R): N 116.500 116.500 117.082 -0.582 RESID 82 (R): HA 4.040 4.040 4.095 -0.055 RESID 82 (R): C 178.000 178.000 178.157 -0.157 RESID 82 (R): CA 59.200 59.200 58.899 0.301 RESID 82 (R): CB 29.200 29.200 29.484 -0.284 RESID 82 (R): H 8.940 8.940 8.636 0.304 RESID 83 (S): N 115.700 115.700 116.713 -1.013 RESID 83 (S): HA 4.510 4.510 4.411 0.099 RESID 83 (S): C 175.800 175.800 176.118 -0.318 RESID 83 (S): CA 61.700 61.700 61.700 0.000 RESID 83 (S): CB 62.700 62.700 63.365 -0.665 RESID 83 (S): H 7.610 7.610 8.066 -0.456 RESID 84 (F): N 122.200 122.200 123.479 -1.279 RESID 84 (F): HA 4.220 4.220 4.179 0.041 RESID 84 (F): C 175.000 175.000 176.454 -1.454 RESID 84 (F): CA 60.000 60.000 61.468 -1.468 RESID 84 (F): CB 39.200 39.200 39.173 0.027 RESID 84 (F): H 7.490 7.490 7.420 0.070 RESID 85 (W): N 120.700 120.700 119.755 0.945 RESID 85 (W): HA 3.760 3.760 4.105 -0.345 RESID 85 (W): CA 59.800 59.800 60.618 -0.818 RESID 85 (W): CB 29.200 29.200 29.535 -0.335 RESID 85 (W): H 8.770 8.770 7.700 1.070 RESID 86 (E): N 119.100 119.100 118.696 0.404 RESID 86 (E): HA 4.080 4.080 3.889 0.191 RESID 86 (E): C 179.100 179.100 178.871 0.229 RESID 86 (E): CA 59.300 59.300 59.156 0.144 RESID 86 (E): CB 29.500 29.500 29.315 0.185 RESID 86 (E): H 8.150 8.150 7.926 0.224 RESID 87 (L): N 120.800 120.800 119.741 1.059 RESID 87 (L): HA 4.050 4.050 3.970 0.080 RESID 87 (L): C 178.900 178.900 178.410 0.490 RESID 87 (L): CA 57.900 57.900 57.478 0.422 RESID 87 (L): CB 41.300 41.300 41.988 -0.688 RESID 87 (L): H 7.600 7.600 7.292 0.308 RESID 88 (I): N 115.200 115.200 120.037 -4.837 RESID 88 (I): HA 3.580 3.580 3.359 0.221 RESID 88 (I): C 177.300 177.300 177.639 -0.339 RESID 88 (I): CA 63.000 63.000 65.337 -2.337 RESID 88 (I): CB 35.600 35.600 36.872 -1.272 RESID 88 (I): H 7.960 7.960 7.251 0.709 RESID 89 (G): N 108.100 108.100 107.482 0.618 RESID 89 (G): C 175.700 175.700 174.791 0.909 RESID 89 (G): CA 45.400 45.400 46.750 -1.350 RESID 89 (G): H 7.620 7.620 7.757 -0.137 RESID 90 (E): N 120.000 120.000 121.442 -1.442 RESID 90 (E): HA 3.960 3.960 4.217 -0.257 RESID 90 (E): C 179.100 179.100 178.470 0.630 RESID 90 (E): CA 58.200 58.200 57.078 1.122 RESID 90 (E): CB 28.800 28.800 29.465 -0.665 RESID 90 (E): H 7.410 7.410 7.240 0.170 RESID 91 (A): N 122.400 122.400 123.501 -1.101 RESID 91 (A): HA 4.020 4.020 3.951 0.069 RESID 91 (A): C 178.700 178.700 179.360 -0.660 RESID 91 (A): CA 54.000 54.000 54.885 -0.885 RESID 91 (A): CB 18.000 18.000 18.157 -0.157 RESID 91 (A): H 7.610 7.610 8.293 -0.683 RESID 92 (A): N 118.000 118.000 118.213 -0.213 RESID 92 (A): HA 3.670 3.670 4.073 -0.403 RESID 92 (A): C 177.900 177.900 178.385 -0.485 RESID 92 (A): CA 53.900 53.900 53.717 0.183 RESID 92 (A): CB 17.900 17.900 18.594 -0.694 RESID 92 (A): H 7.740 7.740 7.926 -0.186 RESID 93 (K): N 114.600 114.600 117.990 -3.390 RESID 93 (K): HA 3.770 3.770 4.312 -0.542 RESID 93 (K): C 177.000 177.000 177.152 -0.152 RESID 93 (K): CA 57.500 57.500 56.688 0.812 RESID 93 (K): CB 31.800 31.800 32.586 -0.786 RESID 93 (K): H 7.200 7.200 7.655 -0.455 RESID 94 (S): N 113.000 113.000 113.587 -0.587 RESID 94 (S): HA 4.450 4.450 4.501 -0.051 RESID 94 (S): C 174.500 174.500 174.194 0.306 RESID 94 (S): CA 58.800 58.800 59.041 -0.241 RESID 94 (S): CB 63.900 63.900 64.762 -0.862 RESID 94 (S): H 7.530 7.530 7.867 -0.337 RESID 95 (V): N 122.100 122.100 120.432 1.668 RESID 95 (V): HA 3.940 3.940 4.175 -0.235 RESID 95 (V): C 175.400 175.400 173.964 1.436 RESID 95 (V): CA 63.200 63.200 62.663 0.538 RESID 95 (V): CB 31.500 31.500 32.816 -1.316 RESID 95 (V): H 7.440 7.440 7.645 -0.205 RESID 96 (K): N 126.300 126.300 125.134 1.166 RESID 96 (K): HA 4.400 4.400 4.660 -0.260 RESID 96 (K): C 176.000 176.000 176.072 -0.072 RESID 96 (K): CA 55.500 55.500 54.784 0.716 RESID 96 (K): CB 32.500 32.500 34.461 -1.961 RESID 96 (K): H 8.470 8.470 8.135 0.335 RESID 97 (L): N 123.400 123.400 123.178 0.222 RESID 97 (L): HA 4.410 4.410 4.259 0.151 RESID 97 (L): C 176.700 176.700 177.275 -0.575 RESID 97 (L): CA 54.400 54.400 55.068 -0.668 RESID 97 (L): CB 42.300 42.300 42.629 -0.329 RESID 97 (L): H 8.140 8.140 8.194 -0.054 RESID 98 (E): N 121.400 121.400 119.272 2.128 RESID 98 (E): HA 4.340 4.340 4.167 0.173 RESID 98 (E): C 175.900 175.900 176.475 -0.575 RESID 98 (E): CA 56.200 56.200 56.884 -0.684 RESID 98 (E): CB 30.100 30.100 29.707 0.393 RESID 98 (E): H 8.320 8.320 8.640 -0.320 RESID 99 (R): N 122.800 122.800 121.953 0.847 RESID 99 (R): HA 4.810 4.810 4.408 0.402 RESID 99 (R): C 173.900 173.900 174.929 -1.029 RESID 99 (R): CA 53.600 53.600 54.928 -1.329 RESID 99 (R): CB 29.900 29.900 29.687 0.213 RESID 99 (R): H 8.280 8.280 7.752 0.528 RESID 100 (P): HA 4.520 4.520 4.413 0.107 RESID 100 (P): C 176.700 176.700 176.101 0.599 RESID 100 (P): CA 62.800 62.800 62.613 0.187 RESID 100 (P): CB 31.700 31.700 32.262 -0.562 RESID 101 (V): N 120.500 120.500 121.201 -0.701 RESID 101 (V): HA 4.130 4.130 4.091 0.039 RESID 101 (V): C 176.000 176.000 176.580 -0.580 RESID 101 (V): CA 62.100 62.100 63.147 -1.047 RESID 101 (V): CB 32.200 32.200 32.202 -0.002 RESID 101 (V): H 8.230 8.230 8.276 -0.046 RESID 102 (R): N 124.600 124.600 125.692 -1.092 RESID 102 (R): HA 4.420 4.420 4.580 -0.160 RESID 102 (R): C 176.400 176.400 176.357 0.043 RESID 102 (R): CA 55.900 55.900 55.793 0.107 RESID 102 (R): CB 30.700 30.700 31.242 -0.542 RESID 102 (R): H 8.390 8.390 8.848 -0.458 RESID 103 (G): N 110.400 110.400 108.465 1.935 RESID 103 (G): C 172.900 172.900 172.332 0.568 RESID 103 (G): CA 45.000 45.000 44.958 0.042 RESID 103 (G): H 8.400 8.400 7.788 0.612 N HA C CA CB H RESID 6 (S): 0.510 -0.089 0.464 -0.388 0.779 -0.251 RESID 7 (A): -2.390 -0.259 -0.176 0.715 -0.548 -0.039 RESID 8 (N): -2.907 0.479 -1.862 -3.536 0.397 -0.583 RESID 9 (A): 6.526 -0.020 -1.609 -0.881 -0.416 0.121 RESID 10 (E): -1.146 0.161 -1.330 -1.578 -0.005 0.385 RESID 11 (D): 2.602 -0.007 0.738 0.743 -0.320 0.384 RESID 12 (A): 3.637 0.002 1.936 -0.653 0.417 0.686 RESID 13 (Q): -0.266 -0.315 -0.906 1.099 -2.710 -0.339 RESID 14 (E): 1.848 0.196 -0.092 -1.760 0.607 -0.352 RESID 15 (F): 3.310 -0.022 0.241 -0.128 -0.419 0.743 RESID 16 (S): 2.215 0.408 -0.974 -1.182 1.042 1.021 RESID 17 (D): 0.611 0.089 2.101 0.327 -1.035 0.413 RESID 18 (V): 0.908 -0.348 -0.050 1.754 -0.302 0.715 RESID 19 (E): 0.861 -0.159 -0.133 0.397 -0.844 0.233 RESID 20 (R): 0.742 -0.237 0.676 0.027 -0.348 0.315 RESID 21 (A): -0.185 0.245 -0.396 0.317 -0.269 0.416 RESID 22 (I): -0.661 0.021 -0.530 -0.034 -0.336 0.303 RESID 23 (E): 0.278 -0.125 -1.019 0.280 -0.238 0.563 RESID 24 (T): 0.579 -0.150 0.050 0.049 -0.301 0.633 RESID 25 (L): 1.539 0.065 -0.570 1.436 0.210 0.294 RESID 26 (I): -0.076 0.362 -0.608 0.385 0.573 0.376 RESID 27 (K): 1.885 -0.041 0.539 0.366 0.216 0.341 RESID 28 (N): 1.395 -0.095 -0.494 1.918 1.985 0.270 RESID 29 (F): -2.164 0.529 -0.544 0.373 0.159 0.370 RESID 30 (H): -2.220 0.222 -0.008 -0.682 -0.070 0.702 RESID 31 (Q): 2.853 -0.029 -0.107 0.885 0.366 0.062 RESID 32 (Y): -2.253 -0.250 -1.191 0.963 -1.657 -0.265 RESID 33 (S): -3.481 0.276 -0.141 -0.434 2.508 -0.832 RESID 34 (V): 5.566 -0.343 1.195 0.858 -0.258 0.273 RESID 35 (E): 1.425 -0.133 -1.149 0.161 -0.839 0.423 RESID 36 (G): 0.476 ----- 0.562 0.876 ----- 0.432 RESID 37 (G): -1.262 ----- 0.677 -0.517 ----- 0.233 RESID 38 (K): -6.553 -0.464 0.335 0.202 -0.786 -0.265 RESID 39 (E): 1.092 -0.406 -0.718 0.300 -1.882 0.630 RESID 40 (T): -3.278 0.371 0.945 -1.008 -0.032 -0.539 RESID 41 (L): -1.929 0.309 1.451 -1.245 0.263 0.015 RESID 42 (T): -2.879 0.199 0.550 0.516 -1.812 0.696 RESID 43 (P): ----- 0.006 -0.096 -0.049 0.072 ----- RESID 44 (S): -1.721 -0.020 -0.272 -1.130 -0.680 0.156 RESID 45 (E): 2.408 0.040 0.442 0.607 0.422 0.004 RESID 46 (L): -3.624 0.129 -1.290 -0.987 -1.082 -0.079 RESID 47 (R): 1.447 -0.112 0.404 0.028 -0.904 0.018 RESID 48 (D): 2.608 -0.051 -1.879 0.043 -1.692 0.504 RESID 49 (L): 4.184 -0.453 0.872 1.242 0.603 0.023 RESID 50 (V): -2.142 -0.003 0.731 -0.978 0.271 0.457 RESID 51 (T): 2.434 -0.013 0.049 0.843 0.328 0.900 RESID 52 (Q): -1.993 -0.084 0.876 0.067 -0.735 0.601 RESID 53 (Q): -5.513 0.372 0.286 -1.810 -1.892 0.261 RESID 54 (L): 0.405 0.355 2.241 1.368 0.391 -0.198 RESID 55 (P): ----- 0.172 1.087 0.559 -0.969 ----- RESID 56 (H): 0.541 0.053 -0.084 -0.404 -1.273 1.432 RESID 57 (L): -2.473 0.021 0.240 -0.869 0.059 -0.041 RESID 58 (M): 2.040 -0.265 -1.490 1.718 -0.416 0.043 RESID 59 (P): ----- -0.035 -0.872 0.607 -0.880 ----- RESID 60 (S): -3.058 0.395 -1.765 -2.598 0.196 -0.570 RESID 61 (N): 1.395 0.286 -0.695 -2.195 -0.507 -0.094 RESID 62 (C): 0.057 0.267 0.204 -0.940 -0.889 0.503 RESID 63 (G): 1.635 ----- 0.517 1.380 ----- 0.908 RESID 64 (L): 2.087 -0.081 -0.135 1.288 0.995 -0.361 RESID 65 (E): -2.626 0.043 1.189 1.198 0.156 0.589 RESID 66 (E): -0.794 0.092 -0.465 -0.079 -0.375 -0.138 RESID 67 (K): 3.277 -0.046 1.363 2.175 -0.026 0.116 RESID 68 (I): -1.260 -0.192 0.713 1.074 -1.105 0.737 RESID 69 (A): 1.522 0.185 0.613 -0.440 -0.406 -0.244 RESID 70 (N): -0.621 0.276 -0.214 -0.852 -0.702 -0.120 RESID 71 (L): 4.655 -0.316 1.495 1.780 -0.723 0.349 RESID 72 (G): -1.062 ----- -0.900 1.169 ----- 0.492 RESID 73 (S): -3.605 0.243 0.057 -1.229 0.053 -0.417 RESID 74 (C): 1.192 0.034 0.969 1.196 -0.308 0.498 RESID 75 (N): -1.104 0.327 -1.612 -0.310 -0.540 0.649 RESID 76 (D): -6.824 0.279 -1.819 -2.534 -0.302 -0.533 RESID 77 (S): -1.091 -0.105 -0.682 0.205 -0.647 -0.106 RESID 78 (K): 2.650 0.529 0.117 -1.620 0.742 0.477 RESID 79 (L): 7.429 -0.028 -0.774 0.895 -2.442 0.735 RESID 80 (E): 3.204 -0.151 -0.232 0.769 -0.813 0.150 RESID 81 (F): 0.954 0.610 0.585 -0.561 -0.800 0.598 RESID 82 (R): -0.582 -0.055 -0.157 0.301 -0.284 0.304 RESID 83 (S): -1.013 0.099 -0.318 0.000 -0.665 -0.456 RESID 84 (F): -1.279 0.041 -1.454 -1.468 0.027 0.070 RESID 85 (W): 0.945 -0.345 ----- -0.818 -0.335 1.070 RESID 86 (E): 0.404 0.191 0.229 0.144 0.185 0.224 RESID 87 (L): 1.059 0.080 0.490 0.422 -0.688 0.308 RESID 88 (I): -4.837 0.221 -0.339 -2.337 -1.272 0.709 RESID 89 (G): 0.618 ----- 0.909 -1.350 ----- -0.137 RESID 90 (E): -1.442 -0.257 0.630 1.122 -0.665 0.170 RESID 91 (A): -1.101 0.069 -0.660 -0.885 -0.157 -0.683 RESID 92 (A): -0.213 -0.403 -0.485 0.183 -0.694 -0.186 RESID 93 (K): -3.390 -0.542 -0.152 0.812 -0.786 -0.455 RESID 94 (S): -0.587 -0.051 0.306 -0.241 -0.862 -0.337 RESID 95 (V): 1.668 -0.235 1.436 0.538 -1.316 -0.205 RESID 96 (K): 1.166 -0.260 -0.072 0.716 -1.961 0.335 RESID 97 (L): 0.222 0.151 -0.575 -0.668 -0.329 -0.054 RESID 98 (E): 2.128 0.173 -0.575 -0.684 0.393 -0.320 RESID 99 (R): 0.847 0.402 -1.029 -1.329 0.213 0.528 RESID 100 (P): ----- 0.107 0.599 0.187 -0.562 ----- RESID 101 (V): -0.701 0.039 -0.580 -1.047 -0.002 -0.046 RESID 102 (R): -1.092 -0.160 0.043 0.107 -0.542 -0.458 RESID 103 (G): 1.935 ----- 0.568 0.042 ----- 0.612 DATA CS_STAT_INFO N RMS: 2.533 ppm Count: 95 Average Difference: -0.098 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 95 Average Difference: -0.004 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 98 Average Difference: 0.049 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 99 Average Difference: 0.058 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 0.889 ppm Count: 93 Average Difference: 0.352 +/- 0.821 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 95 Average Difference: -0.190 +/- 0.439 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 125.930 -1.830 RESID 5 (R): HA 4.050 4.050 4.310 -0.260 RESID 5 (R): C 173.800 173.800 174.731 -0.931 RESID 5 (R): CA 56.000 56.000 56.727 -0.727 RESID 5 (R): CB 30.700 30.700 30.566 0.134 RESID 5 (R): H 8.570 8.570 8.520 0.050 RESID 6 (S): N 117.500 117.500 117.781 -0.281 RESID 6 (S): HA 4.510 4.510 4.571 -0.061 RESID 6 (S): C 174.100 174.100 173.821 0.279 RESID 6 (S): CA 58.000 58.000 57.479 0.521 RESID 6 (S): CB 63.700 63.700 64.754 -1.054 RESID 6 (S): H 8.370 8.370 8.361 0.009 RESID 7 (A): N 125.900 125.900 122.858 3.042 RESID 7 (A): HA 4.400 4.400 4.935 -0.535 RESID 7 (A): C 177.200 177.200 177.668 -0.468 RESID 7 (A): CA 52.600 52.600 51.468 1.132 RESID 7 (A): CB 19.000 19.000 19.563 -0.563 RESID 7 (A): H 8.410 8.410 8.544 -0.134 RESID 8 (N): N 117.400 117.400 119.032 -1.632 RESID 8 (N): HA 4.770 4.770 4.429 0.341 RESID 8 (N): C 174.900 174.900 176.735 -1.835 RESID 8 (N): CA 52.900 52.900 56.378 -3.478 RESID 8 (N): CB 38.800 38.800 38.514 0.285 RESID 8 (N): H 8.360 8.360 7.907 0.453 RESID 9 (A): N 124.400 124.400 119.983 4.417 RESID 9 (A): HA 4.350 4.350 4.317 0.033 RESID 9 (A): C 177.800 177.800 178.455 -0.655 RESID 9 (A): CA 52.700 52.700 53.891 -1.191 RESID 9 (A): CB 18.900 18.900 18.573 0.327 RESID 9 (A): H 8.270 8.270 8.466 -0.196 RESID 10 (E): N 119.300 119.300 118.367 0.933 RESID 10 (E): HA 4.310 4.310 4.116 0.194 RESID 10 (E): C 176.400 176.400 178.472 -2.072 RESID 10 (E): CA 56.900 56.900 59.194 -2.294 RESID 10 (E): CB 29.600 29.600 29.882 -0.282 RESID 10 (E): H 8.470 8.470 7.740 0.730 RESID 11 (D): N 120.600 120.600 119.175 1.425 RESID 11 (D): HA 4.610 4.610 4.505 0.105 RESID 11 (D): C 176.100 176.100 175.907 0.193 RESID 11 (D): CA 54.300 54.300 54.435 -0.135 RESID 11 (D): CB 40.800 40.800 41.809 -1.009 RESID 11 (D): H 8.200 8.200 7.582 0.618 RESID 12 (A): N 123.800 123.800 118.978 4.822 RESID 12 (A): HA 4.090 4.090 3.923 0.167 RESID 12 (A): C 177.800 177.800 177.148 0.652 RESID 12 (A): CA 52.500 52.500 52.748 -0.248 RESID 12 (A): CB 18.800 18.800 17.927 0.873 RESID 12 (A): H 8.070 8.070 7.356 0.714 RESID 13 (Q): N 118.500 118.500 119.355 -0.855 RESID 13 (Q): HA 4.270 4.270 3.921 0.349 RESID 13 (Q): C 175.700 175.700 176.356 -0.656 RESID 13 (Q): CA 55.900 55.900 56.904 -1.004 RESID 13 (Q): CB 29.100 29.100 28.797 0.303 RESID 13 (Q): H 8.230 8.230 7.920 0.310 RESID 14 (E): N 120.600 120.600 115.682 4.918 RESID 14 (E): HA 4.300 4.300 4.220 0.080 RESID 14 (E): C 175.800 175.800 175.076 0.724 RESID 14 (E): CA 55.800 55.800 55.679 0.121 RESID 14 (E): CB 29.900 29.900 30.420 -0.520 RESID 14 (E): H 8.100 8.100 7.003 1.097 RESID 15 (F): N 121.100 121.100 118.295 2.805 RESID 15 (F): HA 4.880 4.880 5.132 -0.252 RESID 15 (F): C 176.900 176.900 176.482 0.418 RESID 15 (F): CA 55.300 55.300 55.615 -0.315 RESID 15 (F): CB 39.300 39.300 39.884 -0.584 RESID 15 (F): H 8.030 8.030 7.059 0.971 RESID 16 (S): N 119.400 119.400 117.356 2.044 RESID 16 (S): HA 4.850 4.850 4.582 0.268 RESID 16 (S): C 174.800 174.800 175.848 -1.048 RESID 16 (S): CA 57.000 57.000 57.096 -0.096 RESID 16 (S): CB 65.600 65.600 64.873 0.727 RESID 16 (S): H 9.530 9.530 8.741 0.789 RESID 17 (D): N 121.300 121.300 122.395 -1.095 RESID 17 (D): HA 4.550 4.550 4.425 0.125 RESID 17 (D): C 179.700 179.700 177.851 1.849 RESID 17 (D): CA 58.000 58.000 57.532 0.468 RESID 17 (D): CB 39.500 39.500 40.525 -1.025 RESID 17 (D): H 9.270 9.270 8.866 0.404 RESID 18 (V): N 120.600 120.600 118.840 1.760 RESID 18 (V): HA 3.680 3.680 3.921 -0.241 RESID 18 (V): C 176.900 176.900 177.223 -0.323 RESID 18 (V): CA 66.500 66.500 65.220 1.280 RESID 18 (V): CB 31.900 31.900 31.997 -0.097 RESID 18 (V): H 8.230 8.230 8.081 0.149 RESID 19 (E): N 121.000 121.000 119.456 1.544 RESID 19 (E): HA 3.740 3.740 4.082 -0.342 RESID 19 (E): C 178.600 178.600 178.735 -0.135 RESID 19 (E): CA 60.000 60.000 58.868 1.131 RESID 19 (E): CB 28.700 28.700 29.562 -0.862 RESID 19 (E): H 8.180 8.180 7.796 0.384 RESID 20 (R): N 118.100 118.100 118.640 -0.540 RESID 20 (R): HA 4.300 4.300 4.320 -0.020 RESID 20 (R): C 178.700 178.700 178.242 0.458 RESID 20 (R): CA 59.100 59.100 59.088 0.012 RESID 20 (R): CB 29.700 29.700 29.967 -0.267 RESID 20 (R): H 8.920 8.920 8.363 0.557 RESID 21 (A): N 123.800 123.800 123.719 0.081 RESID 21 (A): HA 4.420 4.420 4.145 0.275 RESID 21 (A): C 179.300 179.300 179.686 -0.386 RESID 21 (A): CA 55.200 55.200 54.939 0.261 RESID 21 (A): CB 17.900 17.900 18.340 -0.440 RESID 21 (A): H 8.060 8.060 7.958 0.102 RESID 22 (I): N 118.200 118.200 118.332 -0.132 RESID 22 (I): HA 3.720 3.720 3.756 -0.036 RESID 22 (I): C 177.500 177.500 177.980 -0.480 RESID 22 (I): CA 66.000 66.000 65.801 0.199 RESID 22 (I): CB 37.400 37.400 37.785 -0.385 RESID 22 (I): H 8.010 8.010 7.792 0.218 RESID 23 (E): N 120.100 120.100 119.878 0.222 RESID 23 (E): HA 3.960 3.960 3.940 0.020 RESID 23 (E): C 178.000 178.000 178.821 -0.821 RESID 23 (E): CA 60.300 60.300 59.832 0.468 RESID 23 (E): CB 29.500 29.500 29.388 0.112 RESID 23 (E): H 8.450 8.450 7.778 0.672 RESID 24 (T): N 117.300 117.300 115.304 1.996 RESID 24 (T): HA 4.010 4.010 4.110 -0.100 RESID 24 (T): C 177.000 177.000 176.574 0.426 RESID 24 (T): CA 67.100 67.100 66.789 0.311 RESID 24 (T): CB 68.200 68.200 68.586 -0.386 RESID 24 (T): H 8.720 8.720 8.096 0.624 RESID 25 (L): N 123.400 123.400 121.084 2.316 RESID 25 (L): HA 4.280 4.280 4.236 0.044 RESID 25 (L): C 178.200 178.200 178.502 -0.302 RESID 25 (L): CA 59.300 59.300 57.424 1.876 RESID 25 (L): CB 41.700 41.700 41.587 0.113 RESID 25 (L): H 8.150 8.150 7.497 0.653 RESID 26 (I): N 119.500 119.500 119.743 -0.243 RESID 26 (I): HA 4.000 4.000 3.548 0.452 RESID 26 (I): C 177.900 177.900 178.650 -0.750 RESID 26 (I): CA 64.100 64.100 64.183 -0.084 RESID 26 (I): CB 37.300 37.300 36.962 0.338 RESID 26 (I): H 8.510 8.510 8.204 0.306 RESID 27 (K): N 120.500 120.500 118.782 1.718 RESID 27 (K): HA 4.150 4.150 3.666 0.484 RESID 27 (K): C 179.600 179.600 178.547 1.053 RESID 27 (K): CA 60.100 60.100 59.045 1.055 RESID 27 (K): CB 32.000 32.000 31.496 0.504 RESID 27 (K): H 9.000 9.000 8.540 0.460 RESID 28 (N): N 117.300 117.300 117.056 0.244 RESID 28 (N): HA 4.560 4.560 4.683 -0.123 RESID 28 (N): C 176.000 176.000 177.107 -1.107 RESID 28 (N): CA 57.700 57.700 55.592 2.108 RESID 28 (N): CB 40.300 40.300 38.307 1.993 RESID 28 (N): H 7.990 7.990 7.418 0.572 RESID 29 (F): N 119.100 119.100 121.243 -2.143 RESID 29 (F): HA 3.910 3.910 3.828 0.082 RESID 29 (F): C 176.200 176.200 176.951 -0.751 RESID 29 (F): CA 61.200 61.200 61.643 -0.443 RESID 29 (F): CB 38.600 38.600 38.807 -0.207 RESID 29 (F): H 7.990 7.990 7.958 0.032 RESID 30 (H): N 114.700 114.700 116.803 -2.103 RESID 30 (H): HA 4.320 4.320 4.322 -0.002 RESID 30 (H): C 177.400 177.400 176.907 0.493 RESID 30 (H): CA 58.500 58.500 58.745 -0.245 RESID 30 (H): CB 29.600 29.600 30.065 -0.465 RESID 30 (H): H 8.180 8.180 7.730 0.450 RESID 31 (Q): N 118.500 118.500 114.593 3.907 RESID 31 (Q): HA 4.080 4.080 4.245 -0.165 RESID 31 (Q): C 176.600 176.600 176.292 0.308 RESID 31 (Q): CA 57.800 57.800 56.962 0.839 RESID 31 (Q): CB 28.400 28.400 28.611 -0.211 RESID 31 (Q): H 8.280 8.280 8.356 -0.076 RESID 32 (Y): N 115.700 115.700 117.005 -1.305 RESID 32 (Y): HA 4.210 4.210 4.480 -0.270 RESID 32 (Y): C 174.800 174.800 175.479 -0.679 RESID 32 (Y): CA 59.700 59.700 58.680 1.020 RESID 32 (Y): CB 38.700 38.700 40.535 -1.835 RESID 32 (Y): H 7.410 7.410 7.602 -0.192 RESID 33 (S): N 114.000 114.000 116.830 -2.830 RESID 33 (S): HA 4.530 4.530 4.658 -0.128 RESID 33 (S): C 175.000 175.000 173.975 1.025 RESID 33 (S): CA 57.200 57.200 57.642 -0.441 RESID 33 (S): CB 63.200 63.200 61.679 1.521 RESID 33 (S): H 7.260 7.260 7.735 -0.475 RESID 34 (V): N 126.600 126.600 127.106 -0.506 RESID 34 (V): HA 4.010 4.010 4.077 -0.067 RESID 34 (V): C 177.800 177.800 176.499 1.301 RESID 34 (V): CA 64.400 64.400 63.212 1.188 RESID 34 (V): CB 32.100 32.100 32.122 -0.022 RESID 34 (V): H 8.490 8.490 8.597 -0.107 RESID 35 (E): N 122.100 122.100 118.378 3.722 RESID 35 (E): HA 4.250 4.250 4.390 -0.140 RESID 35 (E): C 177.800 177.800 177.937 -0.137 RESID 35 (E): CA 57.500 57.500 56.983 0.517 RESID 35 (E): CB 29.800 29.800 30.352 -0.552 RESID 35 (E): H 8.980 8.980 8.192 0.788 RESID 36 (G): N 108.500 108.500 107.581 0.919 RESID 36 (G): C 175.000 175.000 174.875 0.125 RESID 36 (G): CA 45.300 45.300 45.342 -0.042 RESID 36 (G): H 8.490 8.490 7.920 0.570 RESID 37 (G): N 108.700 108.700 106.617 2.083 RESID 37 (G): C 174.100 174.100 174.733 -0.633 RESID 37 (G): CA 45.800 45.800 45.582 0.218 RESID 37 (G): H 8.140 8.140 8.081 0.059 RESID 38 (K): N 118.000 118.000 115.040 2.960 RESID 38 (K): HA 4.470 4.470 3.905 0.565 RESID 38 (K): C 176.000 176.000 176.906 -0.906 RESID 38 (K): CA 56.100 56.100 57.980 -1.880 RESID 38 (K): CB 32.700 32.700 31.390 1.310 RESID 38 (K): H 8.050 8.050 8.104 -0.054 RESID 39 (E): N 118.100 118.100 117.839 0.261 RESID 39 (E): HA 4.560 4.560 4.489 0.071 RESID 39 (E): C 175.600 175.600 175.968 -0.368 RESID 39 (E): CA 56.800 56.800 57.416 -0.616 RESID 39 (E): CB 30.200 30.200 31.809 -1.609 RESID 39 (E): H 8.630 8.630 8.216 0.414 RESID 40 (T): N 108.100 108.100 110.014 -1.914 RESID 40 (T): HA 5.160 5.160 5.511 -0.351 RESID 40 (T): C 173.400 173.400 172.527 0.873 RESID 40 (T): CA 59.300 59.300 60.034 -0.734 RESID 40 (T): CB 72.100 72.100 72.487 -0.387 RESID 40 (T): H 7.490 7.490 8.201 -0.711 RESID 41 (L): N 120.700 120.700 122.231 -1.531 RESID 41 (L): HA 5.040 5.040 4.661 0.379 RESID 41 (L): C 177.000 177.000 175.368 1.632 RESID 41 (L): CA 53.300 53.300 53.749 -0.449 RESID 41 (L): CB 45.300 45.300 45.801 -0.501 RESID 41 (L): H 8.660 8.660 8.771 -0.111 RESID 42 (T): N 113.500 113.500 116.475 -2.975 RESID 42 (T): HA 5.000 5.000 4.945 0.055 RESID 42 (T): C 174.100 174.100 173.690 0.410 RESID 42 (T): CA 59.800 59.800 58.711 1.089 RESID 42 (T): CB 68.100 68.100 69.399 -1.299 RESID 42 (T): H 9.130 9.130 8.875 0.255 RESID 43 (P): HA 4.150 4.150 4.137 0.013 RESID 43 (P): C 178.600 178.600 178.905 -0.305 RESID 43 (P): CA 66.200 66.200 66.371 -0.171 RESID 43 (P): CB 31.700 31.700 31.515 0.185 RESID 44 (S): N 111.600 111.600 112.120 -0.520 RESID 44 (S): HA 4.170 4.170 4.298 -0.128 RESID 44 (S): C 176.200 176.200 176.294 -0.094 RESID 44 (S): CA 61.500 61.500 62.194 -0.694 RESID 44 (S): CB 62.200 62.200 62.816 -0.616 RESID 44 (S): H 8.090 8.090 8.713 -0.623 RESID 45 (E): N 123.900 123.900 122.157 1.743 RESID 45 (E): HA 4.260 4.260 4.283 -0.023 RESID 45 (E): C 179.000 179.000 178.228 0.772 RESID 45 (E): CA 59.100 59.100 58.081 1.019 RESID 45 (E): CB 29.700 29.700 29.531 0.169 RESID 45 (E): H 7.700 7.700 7.794 -0.094 RESID 46 (L): N 118.900 118.900 123.064 -4.164 RESID 46 (L): HA 4.080 4.080 3.912 0.168 RESID 46 (L): C 177.600 177.600 178.701 -1.101 RESID 46 (L): CA 57.300 57.300 58.407 -1.107 RESID 46 (L): CB 40.900 40.900 41.949 -1.049 RESID 46 (L): H 8.400 8.400 8.532 -0.132 RESID 47 (R): N 119.300 119.300 118.302 0.998 RESID 47 (R): HA 3.770 3.770 3.818 -0.048 RESID 47 (R): C 178.900 178.900 178.373 0.527 RESID 47 (R): CA 60.000 60.000 60.280 -0.280 RESID 47 (R): CB 29.000 29.000 29.898 -0.898 RESID 47 (R): H 8.260 8.260 8.251 0.009 RESID 48 (D): N 122.300 122.300 119.678 2.622 RESID 48 (D): HA 4.430 4.430 4.480 -0.050 RESID 48 (D): C 176.700 176.700 178.530 -1.830 RESID 48 (D): CA 57.500 57.500 57.636 -0.136 RESID 48 (D): CB 39.400 39.400 41.028 -1.628 RESID 48 (D): H 8.160 8.160 7.910 0.250 RESID 49 (L): N 122.600 122.600 118.499 4.101 RESID 49 (L): HA 3.170 3.170 3.829 -0.659 RESID 49 (L): C 179.100 179.100 178.465 0.635 RESID 49 (L): CA 59.000 59.000 57.839 1.161 RESID 49 (L): CB 41.300 41.300 41.077 0.223 RESID 49 (L): H 7.980 7.980 7.971 0.009 RESID 50 (V): N 118.200 118.200 121.090 -2.890 RESID 50 (V): HA 3.550 3.550 3.537 0.013 RESID 50 (V): C 178.800 178.800 178.154 0.646 RESID 50 (V): CA 66.400 66.400 66.972 -0.572 RESID 50 (V): CB 31.500 31.500 31.579 -0.079 RESID 50 (V): H 8.390 8.390 7.952 0.438 RESID 51 (T): N 115.000 115.000 113.467 1.533 RESID 51 (T): HA 3.990 3.990 4.141 -0.151 RESID 51 (T): C 176.000 176.000 176.184 -0.184 RESID 51 (T): CA 65.800 65.800 65.118 0.682 RESID 51 (T): CB 68.900 68.900 68.854 0.046 RESID 51 (T): H 8.480 8.480 8.046 0.434 RESID 52 (Q): N 116.400 116.400 119.522 -3.122 RESID 52 (Q): HA 4.250 4.250 4.263 -0.013 RESID 52 (Q): C 178.300 178.300 177.823 0.477 RESID 52 (Q): CA 57.800 57.800 58.221 -0.421 RESID 52 (Q): CB 28.500 28.500 29.158 -0.658 RESID 52 (Q): H 8.180 8.180 8.281 -0.101 RESID 53 (Q): N 112.100 112.100 115.869 -3.769 RESID 53 (Q): HA 4.850 4.850 4.387 0.463 RESID 53 (Q): C 176.900 176.900 176.914 -0.014 RESID 53 (Q): CA 55.000 55.000 56.878 -1.878 RESID 53 (Q): CB 28.400 28.400 30.280 -1.880 RESID 53 (Q): H 8.490 8.490 7.963 0.527 RESID 54 (L): N 119.800 119.800 119.371 0.429 RESID 54 (L): HA 5.250 5.250 4.848 0.402 RESID 54 (L): C 176.900 176.900 174.918 1.982 RESID 54 (L): CA 53.900 53.900 52.459 1.442 RESID 54 (L): CB 42.100 42.100 41.485 0.615 RESID 54 (L): H 7.920 7.920 7.750 0.170 RESID 55 (P): HA 4.470 4.470 4.251 0.219 RESID 55 (P): C 178.300 178.300 177.115 1.185 RESID 55 (P): CA 65.300 65.300 64.672 0.628 RESID 55 (P): CB 30.700 30.700 31.779 -1.079 RESID 56 (H): N 116.500 116.500 115.206 1.294 RESID 56 (H): HA 4.590 4.590 4.556 0.034 RESID 56 (H): C 176.300 176.300 175.957 0.343 RESID 56 (H): CA 57.800 57.800 56.439 1.361 RESID 56 (H): CB 28.300 28.300 29.515 -1.215 RESID 56 (H): H 9.770 9.770 8.287 1.483 RESID 57 (L): N 116.600 116.600 119.499 -2.899 RESID 57 (L): HA 4.330 4.330 4.423 -0.093 RESID 57 (L): C 176.400 176.400 176.788 -0.388 RESID 57 (L): CA 55.400 55.400 55.409 -0.009 RESID 57 (L): CB 42.500 42.500 43.407 -0.907 RESID 57 (L): H 7.830 7.830 7.329 0.501 RESID 58 (M): N 118.000 118.000 119.053 -1.053 RESID 58 (M): HA 4.540 4.540 4.879 -0.339 RESID 58 (M): C 171.600 171.600 173.436 -1.836 RESID 58 (M): CA 53.500 53.500 50.807 2.693 RESID 58 (M): CB 32.700 32.700 32.588 0.112 RESID 58 (M): H 7.970 7.970 7.506 0.464 RESID 59 (P): HA 4.450 4.450 4.554 -0.104 RESID 59 (P): C 177.400 177.400 176.653 0.747 RESID 59 (P): CA 63.100 63.100 62.347 0.753 RESID 59 (P): CB 31.900 31.900 32.525 -0.625 RESID 60 (S): N 114.900 114.900 118.188 -3.288 RESID 60 (S): HA 4.340 4.340 4.277 0.063 RESID 60 (S): C 174.700 174.700 175.933 -1.233 RESID 60 (S): CA 59.100 59.100 60.108 -1.008 RESID 60 (S): CB 63.200 63.200 62.930 0.270 RESID 60 (S): H 8.360 8.360 8.442 -0.082 RESID 61 (N): N 120.800 120.800 125.935 -5.135 RESID 61 (N): HA 4.810 4.810 4.275 0.535 RESID 61 (N): C 175.500 175.500 176.830 -1.330 RESID 61 (N): CA 53.000 53.000 56.194 -3.194 RESID 61 (N): CB 37.900 37.900 37.737 0.163 RESID 61 (N): H 7.990 7.990 9.137 -1.147 RESID 62 (C): N 117.800 117.800 119.567 -1.767 RESID 62 (C): HA 4.590 4.590 4.121 0.469 RESID 62 (C): C 175.300 175.300 176.986 -1.686 RESID 62 (C): CA 59.200 59.200 63.351 -4.151 RESID 62 (C): CB 27.400 27.400 27.035 0.365 RESID 62 (C): H 8.260 8.260 8.462 -0.202 RESID 63 (G): N 111.300 111.300 106.862 4.438 RESID 63 (G): C 175.600 175.600 174.880 0.720 RESID 63 (G): CA 46.300 46.300 46.620 -0.320 RESID 63 (G): H 8.520 8.520 8.143 0.377 RESID 64 (L): N 122.400 122.400 120.741 1.659 RESID 64 (L): HA 4.050 4.050 4.404 -0.354 RESID 64 (L): C 177.900 177.900 178.549 -0.649 RESID 64 (L): CA 57.600 57.600 56.483 1.117 RESID 64 (L): CB 42.000 42.000 42.280 -0.280 RESID 64 (L): H 7.910 7.910 7.505 0.405 RESID 65 (E): N 117.900 117.900 119.903 -2.003 RESID 65 (E): HA 3.910 3.910 4.004 -0.094 RESID 65 (E): C 179.100 179.100 178.369 0.731 RESID 65 (E): CA 60.000 60.000 59.413 0.587 RESID 65 (E): CB 28.400 28.400 29.088 -0.688 RESID 65 (E): H 8.660 8.660 8.687 -0.027 RESID 66 (E): N 120.000 120.000 119.659 0.341 RESID 66 (E): HA 4.120 4.120 4.064 0.056 RESID 66 (E): C 178.200 178.200 178.805 -0.605 RESID 66 (E): CA 59.100 59.100 58.948 0.152 RESID 66 (E): CB 29.100 29.100 29.155 -0.055 RESID 66 (E): H 8.220 8.220 7.858 0.362 RESID 67 (K): N 119.300 119.300 118.745 0.555 RESID 67 (K): HA 4.140 4.140 4.200 -0.060 RESID 67 (K): C 179.400 179.400 178.870 0.530 RESID 67 (K): CA 58.900 58.900 57.589 1.311 RESID 67 (K): CB 32.100 32.100 32.146 -0.046 RESID 67 (K): H 7.780 7.780 7.736 0.044 RESID 68 (I): N 118.400 118.400 120.571 -2.171 RESID 68 (I): HA 3.720 3.720 3.703 0.017 RESID 68 (I): C 177.800 177.800 177.722 0.078 RESID 68 (I): CA 64.500 64.500 64.718 -0.218 RESID 68 (I): CB 37.300 37.300 37.585 -0.285 RESID 68 (I): H 8.230 8.230 7.401 0.829 RESID 69 (A): N 122.900 122.900 120.903 1.997 RESID 69 (A): HA 4.220 4.220 4.014 0.206 RESID 69 (A): C 179.600 179.600 178.277 1.323 RESID 69 (A): CA 54.400 54.400 54.801 -0.401 RESID 69 (A): CB 17.900 17.900 18.295 -0.395 RESID 69 (A): H 8.070 8.070 8.268 -0.198 RESID 70 (N): N 115.400 115.400 114.958 0.442 RESID 70 (N): HA 4.870 4.870 4.603 0.267 RESID 70 (N): C 176.500 176.500 177.982 -1.482 RESID 70 (N): CA 54.300 54.300 55.286 -0.986 RESID 70 (N): CB 38.700 38.700 39.601 -0.901 RESID 70 (N): H 7.880 7.880 7.563 0.317 RESID 71 (L): N 120.600 120.600 117.888 2.712 RESID 71 (L): HA 4.330 4.330 4.362 -0.032 RESID 71 (L): C 178.300 178.300 177.928 0.372 RESID 71 (L): CA 56.300 56.300 56.811 -0.511 RESID 71 (L): CB 42.300 42.300 41.131 1.169 RESID 71 (L): H 7.820 7.820 7.935 -0.115 RESID 72 (G): N 106.800 106.800 104.463 2.337 RESID 72 (G): C 174.400 174.400 176.260 -1.860 RESID 72 (G): CA 45.700 45.700 45.302 0.398 RESID 72 (G): H 8.240 8.240 7.750 0.490 RESID 73 (S): N 115.600 115.600 115.564 0.036 RESID 73 (S): HA 4.570 4.570 4.346 0.224 RESID 73 (S): C 175.000 175.000 174.394 0.606 RESID 73 (S): CA 58.900 58.900 60.705 -1.805 RESID 73 (S): CB 63.600 63.600 63.040 0.560 RESID 73 (S): H 8.220 8.220 8.082 0.138 RESID 74 (C): N 119.300 119.300 119.900 -0.600 RESID 74 (C): HA 4.650 4.650 4.633 0.017 RESID 74 (C): C 174.500 174.500 173.085 1.415 RESID 74 (C): CA 58.700 58.700 58.438 0.262 RESID 74 (C): CB 27.700 27.700 26.842 0.858 RESID 74 (C): H 8.260 8.260 8.034 0.226 RESID 75 (N): N 120.000 120.000 120.180 -0.180 RESID 75 (N): HA 4.840 4.840 4.919 -0.079 RESID 75 (N): C 174.700 174.700 174.089 0.611 RESID 75 (N): CA 53.800 53.800 53.342 0.458 RESID 75 (N): CB 38.900 38.900 40.542 -1.642 RESID 75 (N): H 8.430 8.430 7.987 0.443 RESID 76 (D): N 119.200 119.200 120.618 -1.418 RESID 76 (D): HA 4.670 4.670 4.705 -0.035 RESID 76 (D): C 175.500 175.500 176.486 -0.986 RESID 76 (D): CA 54.400 54.400 54.424 -0.024 RESID 76 (D): CB 40.600 40.600 41.732 -1.132 RESID 76 (D): H 8.300 8.300 8.522 -0.222 RESID 77 (S): N 112.800 112.800 114.648 -1.848 RESID 77 (S): HA 4.260 4.260 4.464 -0.204 RESID 77 (S): C 173.300 173.300 174.281 -0.981 RESID 77 (S): CA 59.000 59.000 58.329 0.671 RESID 77 (S): CB 63.100 63.100 63.076 0.024 RESID 77 (S): H 8.220 8.220 8.025 0.195 RESID 78 (K): N 120.600 120.600 116.739 3.861 RESID 78 (K): HA 4.560 4.560 3.941 0.619 RESID 78 (K): C 175.300 175.300 175.979 -0.679 RESID 78 (K): CA 55.600 55.600 57.597 -1.997 RESID 78 (K): CB 33.300 33.300 31.724 1.576 RESID 78 (K): H 7.930 7.930 7.708 0.222 RESID 79 (L): N 123.700 123.700 123.905 -0.205 RESID 79 (L): HA 4.780 4.780 4.445 0.335 RESID 79 (L): C 176.100 176.100 176.807 -0.707 RESID 79 (L): CA 54.200 54.200 54.743 -0.543 RESID 79 (L): CB 42.000 42.000 42.482 -0.482 RESID 79 (L): H 9.020 9.020 8.181 0.839 RESID 80 (E): N 121.200 121.200 127.658 -6.458 RESID 80 (E): HA 4.900 4.900 4.312 0.588 RESID 80 (E): C 177.100 177.100 178.093 -0.993 RESID 80 (E): CA 55.200 55.200 57.088 -1.888 RESID 80 (E): CB 31.600 31.600 30.742 0.858 RESID 80 (E): H 8.630 8.630 8.735 -0.105 RESID 81 (F): N 123.500 123.500 126.802 -3.302 RESID 81 (F): HA 3.530 3.530 2.990 0.540 RESID 81 (F): C 177.000 177.000 176.668 0.332 RESID 81 (F): CA 62.300 62.300 61.580 0.720 RESID 81 (F): CB 38.500 38.500 38.895 -0.395 RESID 81 (F): H 9.360 9.360 8.730 0.630 RESID 82 (R): N 116.500 116.500 118.164 -1.664 RESID 82 (R): HA 4.040 4.040 4.027 0.013 RESID 82 (R): C 178.000 178.000 178.424 -0.424 RESID 82 (R): CA 59.200 59.200 59.060 0.140 RESID 82 (R): CB 29.200 29.200 30.116 -0.916 RESID 82 (R): H 8.940 8.940 8.595 0.345 RESID 83 (S): N 115.700 115.700 112.214 3.486 RESID 83 (S): HA 4.510 4.510 4.457 0.053 RESID 83 (S): C 175.800 175.800 176.027 -0.227 RESID 83 (S): CA 61.700 61.700 59.112 2.588 RESID 83 (S): CB 62.700 62.700 63.397 -0.697 RESID 83 (S): H 7.610 7.610 8.108 -0.498 RESID 84 (F): N 122.200 122.200 123.277 -1.077 RESID 84 (F): HA 4.220 4.220 4.253 -0.033 RESID 84 (F): C 175.000 175.000 176.569 -1.569 RESID 84 (F): CA 60.000 60.000 61.663 -1.663 RESID 84 (F): CB 39.200 39.200 39.193 0.007 RESID 84 (F): H 7.490 7.490 7.775 -0.285 RESID 85 (W): N 120.700 120.700 118.546 2.154 RESID 85 (W): HA 3.760 3.760 4.321 -0.561 RESID 85 (W): CA 59.800 59.800 60.369 -0.569 RESID 85 (W): CB 29.200 29.200 29.746 -0.546 RESID 85 (W): H 8.770 8.770 7.969 0.801 RESID 86 (E): N 119.100 119.100 116.565 2.535 RESID 86 (E): HA 4.080 4.080 4.006 0.074 RESID 86 (E): C 179.100 179.100 178.402 0.698 RESID 86 (E): CA 59.300 59.300 58.928 0.371 RESID 86 (E): CB 29.500 29.500 29.166 0.334 RESID 86 (E): H 8.150 8.150 7.906 0.244 RESID 87 (L): N 120.800 120.800 119.784 1.016 RESID 87 (L): HA 4.050 4.050 4.139 -0.089 RESID 87 (L): C 178.900 178.900 178.713 0.187 RESID 87 (L): CA 57.900 57.900 56.338 1.562 RESID 87 (L): CB 41.300 41.300 42.177 -0.877 RESID 87 (L): H 7.600 7.600 7.359 0.241 RESID 88 (I): N 115.200 115.200 119.565 -4.365 RESID 88 (I): HA 3.580 3.580 3.444 0.136 RESID 88 (I): C 177.300 177.300 177.161 0.139 RESID 88 (I): CA 63.000 63.000 64.247 -1.247 RESID 88 (I): CB 35.600 35.600 36.442 -0.842 RESID 88 (I): H 7.960 7.960 7.270 0.690 RESID 89 (G): N 108.100 108.100 107.749 0.351 RESID 89 (G): C 175.700 175.700 175.585 0.115 RESID 89 (G): CA 45.400 45.400 46.947 -1.547 RESID 89 (G): H 7.620 7.620 7.519 0.101 RESID 90 (E): N 120.000 120.000 120.763 -0.763 RESID 90 (E): HA 3.960 3.960 4.129 -0.169 RESID 90 (E): C 179.100 179.100 178.601 0.499 RESID 90 (E): CA 58.200 58.200 58.087 0.113 RESID 90 (E): CB 28.800 28.800 29.472 -0.672 RESID 90 (E): H 7.410 7.410 7.719 -0.309 RESID 91 (A): N 122.400 122.400 122.951 -0.551 RESID 91 (A): HA 4.020 4.020 4.089 -0.069 RESID 91 (A): C 178.700 178.700 179.029 -0.329 RESID 91 (A): CA 54.000 54.000 54.654 -0.654 RESID 91 (A): CB 18.000 18.000 18.390 -0.390 RESID 91 (A): H 7.610 7.610 7.573 0.037 RESID 92 (A): N 118.000 118.000 119.488 -1.488 RESID 92 (A): HA 3.670 3.670 3.942 -0.272 RESID 92 (A): C 177.900 177.900 179.300 -1.400 RESID 92 (A): CA 53.900 53.900 54.681 -0.781 RESID 92 (A): CB 17.900 17.900 18.147 -0.247 RESID 92 (A): H 7.740 7.740 8.093 -0.353 RESID 93 (K): N 114.600 114.600 117.861 -3.261 RESID 93 (K): HA 3.770 3.770 4.050 -0.280 RESID 93 (K): C 177.000 177.000 177.904 -0.904 RESID 93 (K): CA 57.500 57.500 57.349 0.151 RESID 93 (K): CB 31.800 31.800 31.282 0.517 RESID 93 (K): H 7.200 7.200 7.752 -0.552 RESID 94 (S): N 113.000 113.000 113.772 -0.772 RESID 94 (S): HA 4.450 4.450 4.300 0.150 RESID 94 (S): C 174.500 174.500 174.689 -0.189 RESID 94 (S): CA 58.800 58.800 60.278 -1.478 RESID 94 (S): CB 63.900 63.900 64.107 -0.207 RESID 94 (S): H 7.530 7.530 8.000 -0.470 RESID 95 (V): N 122.100 122.100 119.929 2.171 RESID 95 (V): HA 3.940 3.940 4.211 -0.271 RESID 95 (V): C 175.400 175.400 173.767 1.633 RESID 95 (V): CA 63.200 63.200 62.200 1.000 RESID 95 (V): CB 31.500 31.500 32.563 -1.063 RESID 95 (V): H 7.440 7.440 7.689 -0.249 RESID 96 (K): N 126.300 126.300 124.872 1.428 RESID 96 (K): HA 4.400 4.400 4.610 -0.210 RESID 96 (K): C 176.000 176.000 175.802 0.198 RESID 96 (K): CA 55.500 55.500 54.584 0.916 RESID 96 (K): CB 32.500 32.500 34.831 -2.331 RESID 96 (K): H 8.470 8.470 8.205 0.265 RESID 97 (L): N 123.400 123.400 122.463 0.937 RESID 97 (L): HA 4.410 4.410 4.325 0.085 RESID 97 (L): C 176.700 176.700 178.276 -1.576 RESID 97 (L): CA 54.400 54.400 55.298 -0.898 RESID 97 (L): CB 42.300 42.300 42.172 0.128 RESID 97 (L): H 8.140 8.140 8.692 -0.552 RESID 98 (E): N 121.400 121.400 124.598 -3.198 RESID 98 (E): HA 4.340 4.340 4.354 -0.014 RESID 98 (E): C 175.900 175.900 175.621 0.279 RESID 98 (E): CA 56.200 56.200 56.980 -0.780 RESID 98 (E): CB 30.100 30.100 28.309 1.791 RESID 98 (E): H 8.320 8.320 8.825 -0.505 RESID 99 (R): N 122.800 122.800 121.001 1.799 RESID 99 (R): HA 4.810 4.810 4.719 0.091 RESID 99 (R): C 173.900 173.900 173.630 0.270 RESID 99 (R): CA 53.600 53.600 53.221 0.379 RESID 99 (R): CB 29.900 29.900 32.357 -2.457 RESID 99 (R): H 8.280 8.280 7.732 0.548 RESID 100 (P): HA 4.520 4.520 4.472 0.048 RESID 100 (P): C 176.700 176.700 177.126 -0.426 RESID 100 (P): CA 62.800 62.800 62.913 -0.113 RESID 100 (P): CB 31.700 31.700 32.228 -0.528 RESID 101 (V): N 120.500 120.500 118.243 2.257 RESID 101 (V): HA 4.130 4.130 3.792 0.338 RESID 101 (V): C 176.000 176.000 176.787 -0.787 RESID 101 (V): CA 62.100 62.100 63.290 -1.190 RESID 101 (V): CB 32.200 32.200 30.396 1.804 RESID 101 (V): H 8.230 8.230 8.560 -0.330 RESID 102 (R): N 124.600 124.600 122.384 2.216 RESID 102 (R): HA 4.420 4.420 4.183 0.237 RESID 102 (R): C 176.400 176.400 176.023 0.377 RESID 102 (R): CA 55.900 55.900 56.120 -0.220 RESID 102 (R): CB 30.700 30.700 28.917 1.783 RESID 102 (R): H 8.390 8.390 8.662 -0.272 RESID 103 (G): N 110.400 110.400 107.982 2.418 RESID 103 (G): C 172.900 172.900 173.069 -0.169 RESID 103 (G): CA 45.000 45.000 44.292 0.708 RESID 103 (G): H 8.400 8.400 7.810 0.590 N HA C CA CB H RESID 6 (S): -0.281 -0.061 0.279 0.521 -1.054 0.009 RESID 7 (A): 3.042 -0.535 -0.468 1.132 -0.563 -0.134 RESID 8 (N): -1.632 0.341 -1.835 -3.478 0.285 0.453 RESID 9 (A): 4.417 0.033 -0.655 -1.191 0.327 -0.196 RESID 10 (E): 0.933 0.194 -2.072 -2.294 -0.282 0.730 RESID 11 (D): 1.425 0.105 0.193 -0.135 -1.009 0.618 RESID 12 (A): 4.822 0.167 0.652 -0.248 0.873 0.714 RESID 13 (Q): -0.855 0.349 -0.656 -1.004 0.303 0.310 RESID 14 (E): 4.918 0.080 0.724 0.121 -0.520 1.097 RESID 15 (F): 2.805 -0.252 0.418 -0.315 -0.584 0.971 RESID 16 (S): 2.044 0.268 -1.048 -0.096 0.727 0.789 RESID 17 (D): -1.095 0.125 1.849 0.468 -1.025 0.404 RESID 18 (V): 1.760 -0.241 -0.323 1.280 -0.097 0.149 RESID 19 (E): 1.544 -0.342 -0.135 1.131 -0.862 0.384 RESID 20 (R): -0.540 -0.020 0.458 0.012 -0.267 0.557 RESID 21 (A): 0.081 0.275 -0.386 0.261 -0.440 0.102 RESID 22 (I): -0.132 -0.036 -0.480 0.199 -0.385 0.218 RESID 23 (E): 0.222 0.020 -0.821 0.468 0.112 0.672 RESID 24 (T): 1.996 -0.100 0.426 0.311 -0.386 0.624 RESID 25 (L): 2.316 0.044 -0.302 1.876 0.113 0.653 RESID 26 (I): -0.243 0.452 -0.750 -0.084 0.338 0.306 RESID 27 (K): 1.718 0.484 1.053 1.055 0.504 0.460 RESID 28 (N): 0.244 -0.123 -1.107 2.108 1.993 0.572 RESID 29 (F): -2.143 0.082 -0.751 -0.443 -0.207 0.032 RESID 30 (H): -2.103 -0.002 0.493 -0.245 -0.465 0.450 RESID 31 (Q): 3.907 -0.165 0.308 0.839 -0.211 -0.076 RESID 32 (Y): -1.305 -0.270 -0.679 1.020 -1.835 -0.192 RESID 33 (S): -2.830 -0.128 1.025 -0.441 1.521 -0.475 RESID 34 (V): -0.506 -0.067 1.301 1.188 -0.022 -0.107 RESID 35 (E): 3.722 -0.140 -0.137 0.517 -0.552 0.788 RESID 36 (G): 0.919 ----- 0.125 -0.042 ----- 0.570 RESID 37 (G): 2.083 ----- -0.633 0.218 ----- 0.059 RESID 38 (K): 2.960 0.565 -0.906 -1.880 1.310 -0.054 RESID 39 (E): 0.261 0.071 -0.368 -0.616 -1.609 0.414 RESID 40 (T): -1.914 -0.351 0.873 -0.734 -0.387 -0.711 RESID 41 (L): -1.531 0.379 1.632 -0.449 -0.501 -0.111 RESID 42 (T): -2.975 0.055 0.410 1.089 -1.299 0.255 RESID 43 (P): ----- 0.013 -0.305 -0.171 0.185 ----- RESID 44 (S): -0.520 -0.128 -0.094 -0.694 -0.616 -0.623 RESID 45 (E): 1.743 -0.023 0.772 1.019 0.169 -0.094 RESID 46 (L): -4.164 0.168 -1.101 -1.107 -1.049 -0.132 RESID 47 (R): 0.998 -0.048 0.527 -0.280 -0.898 0.009 RESID 48 (D): 2.622 -0.050 -1.830 -0.136 -1.628 0.250 RESID 49 (L): 4.101 -0.659 0.635 1.161 0.223 0.009 RESID 50 (V): -2.890 0.013 0.646 -0.572 -0.079 0.438 RESID 51 (T): 1.533 -0.151 -0.184 0.682 0.046 0.434 RESID 52 (Q): -3.122 -0.013 0.477 -0.421 -0.658 -0.101 RESID 53 (Q): -3.769 0.463 -0.014 -1.878 -1.880 0.527 RESID 54 (L): 0.429 0.402 1.982 1.442 0.615 0.170 RESID 55 (P): ----- 0.219 1.185 0.628 -1.079 ----- RESID 56 (H): 1.294 0.034 0.343 1.361 -1.215 1.483 RESID 57 (L): -2.899 -0.093 -0.388 -0.009 -0.907 0.501 RESID 58 (M): -1.053 -0.339 -1.836 2.693 0.112 0.464 RESID 59 (P): ----- -0.104 0.747 0.753 -0.625 ----- RESID 60 (S): -3.288 0.063 -1.233 -1.008 0.270 -0.082 RESID 61 (N): -5.135 0.535 -1.330 -3.194 0.163 -1.147 RESID 62 (C): -1.767 0.469 -1.686 -4.151 0.365 -0.202 RESID 63 (G): 4.438 ----- 0.720 -0.320 ----- 0.377 RESID 64 (L): 1.659 -0.354 -0.649 1.117 -0.280 0.405 RESID 65 (E): -2.003 -0.094 0.731 0.587 -0.688 -0.027 RESID 66 (E): 0.341 0.056 -0.605 0.152 -0.055 0.362 RESID 67 (K): 0.555 -0.060 0.530 1.311 -0.046 0.044 RESID 68 (I): -2.171 0.017 0.078 -0.218 -0.285 0.829 RESID 69 (A): 1.997 0.206 1.323 -0.401 -0.395 -0.198 RESID 70 (N): 0.442 0.267 -1.482 -0.986 -0.901 0.317 RESID 71 (L): 2.712 -0.032 0.372 -0.511 1.169 -0.115 RESID 72 (G): 2.337 ----- -1.860 0.398 ----- 0.490 RESID 73 (S): 0.036 0.224 0.606 -1.805 0.560 0.138 RESID 74 (C): -0.600 0.017 1.415 0.262 0.858 0.226 RESID 75 (N): -0.180 -0.079 0.611 0.458 -1.642 0.443 RESID 76 (D): -1.418 -0.035 -0.986 -0.024 -1.132 -0.222 RESID 77 (S): -1.848 -0.204 -0.981 0.671 0.024 0.195 RESID 78 (K): 3.861 0.619 -0.679 -1.997 1.576 0.222 RESID 79 (L): -0.205 0.335 -0.707 -0.543 -0.482 0.839 RESID 80 (E): -6.458 0.588 -0.993 -1.888 0.858 -0.105 RESID 81 (F): -3.302 0.540 0.332 0.720 -0.395 0.630 RESID 82 (R): -1.664 0.013 -0.424 0.140 -0.916 0.345 RESID 83 (S): 3.486 0.053 -0.227 2.588 -0.697 -0.498 RESID 84 (F): -1.077 -0.033 -1.569 -1.663 0.007 -0.285 RESID 85 (W): 2.154 -0.561 ----- -0.569 -0.546 0.801 RESID 86 (E): 2.535 0.074 0.698 0.371 0.334 0.244 RESID 87 (L): 1.016 -0.089 0.187 1.562 -0.877 0.241 RESID 88 (I): -4.365 0.136 0.139 -1.247 -0.842 0.690 RESID 89 (G): 0.351 ----- 0.115 -1.547 ----- 0.101 RESID 90 (E): -0.763 -0.169 0.499 0.113 -0.672 -0.309 RESID 91 (A): -0.551 -0.069 -0.329 -0.654 -0.390 0.037 RESID 92 (A): -1.488 -0.272 -1.400 -0.781 -0.247 -0.353 RESID 93 (K): -3.261 -0.280 -0.904 0.151 0.517 -0.552 RESID 94 (S): -0.772 0.150 -0.189 -1.478 -0.207 -0.470 RESID 95 (V): 2.171 -0.271 1.633 1.000 -1.063 -0.249 RESID 96 (K): 1.428 -0.210 0.198 0.916 -2.331 0.265 RESID 97 (L): 0.937 0.085 -1.576 -0.898 0.128 -0.552 RESID 98 (E): -3.198 -0.014 0.279 -0.780 1.791 -0.505 RESID 99 (R): 1.799 0.091 0.270 0.379 -2.457 0.548 RESID 100 (P): ----- 0.048 -0.426 -0.113 -0.528 ----- RESID 101 (V): 2.257 0.338 -0.787 -1.190 1.804 -0.330 RESID 102 (R): 2.216 0.237 0.377 -0.220 1.783 -0.272 RESID 103 (G): 2.418 ----- -0.169 0.708 ----- 0.590 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 95 Average Difference: -0.170 +/- 2.406 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 95 Average Difference: -0.012 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.906 ppm Count: 98 Average Difference: 0.120 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 99 Average Difference: 0.088 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 93 Average Difference: 0.228 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 95 Average Difference: -0.185 +/- 0.441 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 123.387 0.713 RESID 5 (R): HA 4.050 4.050 4.181 -0.131 RESID 5 (R): C 173.800 173.800 176.944 -3.144 RESID 5 (R): CA 56.000 56.000 57.491 -1.491 RESID 5 (R): CB 30.700 30.700 30.073 0.627 RESID 5 (R): H 8.570 8.570 8.721 -0.151 RESID 6 (S): N 117.500 117.500 115.891 1.609 RESID 6 (S): HA 4.510 4.510 4.396 0.114 RESID 6 (S): C 174.100 174.100 174.280 -0.180 RESID 6 (S): CA 58.000 58.000 57.511 0.489 RESID 6 (S): CB 63.700 63.700 62.290 1.410 RESID 6 (S): H 8.370 8.370 8.085 0.285 RESID 7 (A): N 125.900 125.900 124.413 1.487 RESID 7 (A): HA 4.400 4.400 4.344 0.056 RESID 7 (A): C 177.200 177.200 176.319 0.881 RESID 7 (A): CA 52.600 52.600 52.339 0.261 RESID 7 (A): CB 19.000 19.000 19.680 -0.680 RESID 7 (A): H 8.410 8.410 7.576 0.834 RESID 8 (N): N 117.400 117.400 117.465 -0.065 RESID 8 (N): HA 4.770 4.770 4.701 0.069 RESID 8 (N): C 174.900 174.900 174.633 0.267 RESID 8 (N): CA 52.900 52.900 52.870 0.030 RESID 8 (N): CB 38.800 38.800 40.904 -2.104 RESID 8 (N): H 8.360 8.360 8.064 0.296 RESID 9 (A): N 124.400 124.400 120.044 4.356 RESID 9 (A): HA 4.350 4.350 3.675 0.675 RESID 9 (A): C 177.800 177.800 177.583 0.217 RESID 9 (A): CA 52.700 52.700 53.173 -0.473 RESID 9 (A): CB 18.900 18.900 17.405 1.495 RESID 9 (A): H 8.270 8.270 9.027 -0.757 RESID 10 (E): N 119.300 119.300 117.178 2.122 RESID 10 (E): HA 4.310 4.310 4.067 0.243 RESID 10 (E): C 176.400 176.400 176.867 -0.467 RESID 10 (E): CA 56.900 56.900 58.366 -1.466 RESID 10 (E): CB 29.600 29.600 29.616 -0.015 RESID 10 (E): H 8.470 8.470 8.433 0.037 RESID 11 (D): N 120.600 120.600 118.068 2.532 RESID 11 (D): HA 4.610 4.610 4.657 -0.047 RESID 11 (D): C 176.100 176.100 175.018 1.082 RESID 11 (D): CA 54.300 54.300 53.537 0.763 RESID 11 (D): CB 40.800 40.800 41.913 -1.113 RESID 11 (D): H 8.200 8.200 8.087 0.113 RESID 12 (A): N 123.800 123.800 120.847 2.953 RESID 12 (A): HA 4.090 4.090 3.499 0.591 RESID 12 (A): C 177.800 177.800 175.828 1.972 RESID 12 (A): CA 52.500 52.500 52.833 -0.333 RESID 12 (A): CB 18.800 18.800 17.329 1.471 RESID 12 (A): H 8.070 8.070 8.089 -0.019 RESID 13 (Q): N 118.500 118.500 116.856 1.644 RESID 13 (Q): HA 4.270 4.270 4.370 -0.100 RESID 13 (Q): C 175.700 175.700 176.590 -0.890 RESID 13 (Q): CA 55.900 55.900 55.798 0.102 RESID 13 (Q): CB 29.100 29.100 28.966 0.134 RESID 13 (Q): H 8.230 8.230 8.450 -0.220 RESID 14 (E): N 120.600 120.600 119.242 1.358 RESID 14 (E): HA 4.300 4.300 4.229 0.071 RESID 14 (E): C 175.800 175.800 176.001 -0.201 RESID 14 (E): CA 55.800 55.800 57.685 -1.885 RESID 14 (E): CB 29.900 29.900 29.801 0.099 RESID 14 (E): H 8.100 8.100 8.047 0.053 RESID 15 (F): N 121.100 121.100 118.158 2.942 RESID 15 (F): HA 4.880 4.880 4.988 -0.108 RESID 15 (F): C 176.900 176.900 176.726 0.174 RESID 15 (F): CA 55.300 55.300 54.712 0.589 RESID 15 (F): CB 39.300 39.300 40.119 -0.819 RESID 15 (F): H 8.030 8.030 7.431 0.599 RESID 16 (S): N 119.400 119.400 117.225 2.175 RESID 16 (S): HA 4.850 4.850 4.532 0.318 RESID 16 (S): C 174.800 174.800 175.689 -0.889 RESID 16 (S): CA 57.000 57.000 58.019 -1.019 RESID 16 (S): CB 65.600 65.600 64.909 0.691 RESID 16 (S): H 9.530 9.530 8.470 1.060 RESID 17 (D): N 121.300 121.300 121.124 0.176 RESID 17 (D): HA 4.550 4.550 4.473 0.077 RESID 17 (D): C 179.700 179.700 178.257 1.443 RESID 17 (D): CA 58.000 58.000 57.722 0.278 RESID 17 (D): CB 39.500 39.500 40.454 -0.954 RESID 17 (D): H 9.270 9.270 8.946 0.324 RESID 18 (V): N 120.600 120.600 118.951 1.649 RESID 18 (V): HA 3.680 3.680 3.868 -0.188 RESID 18 (V): C 176.900 176.900 176.748 0.152 RESID 18 (V): CA 66.500 66.500 65.151 1.349 RESID 18 (V): CB 31.900 31.900 32.342 -0.442 RESID 18 (V): H 8.230 8.230 8.081 0.149 RESID 19 (E): N 121.000 121.000 119.325 1.675 RESID 19 (E): HA 3.740 3.740 4.026 -0.286 RESID 19 (E): C 178.600 178.600 178.845 -0.245 RESID 19 (E): CA 60.000 60.000 59.133 0.867 RESID 19 (E): CB 28.700 28.700 29.555 -0.855 RESID 19 (E): H 8.180 8.180 8.163 0.017 RESID 20 (R): N 118.100 118.100 117.842 0.258 RESID 20 (R): HA 4.300 4.300 4.536 -0.236 RESID 20 (R): C 178.700 178.700 178.228 0.472 RESID 20 (R): CA 59.100 59.100 58.809 0.291 RESID 20 (R): CB 29.700 29.700 30.104 -0.404 RESID 20 (R): H 8.920 8.920 8.785 0.135 RESID 21 (A): N 123.800 123.800 124.173 -0.373 RESID 21 (A): HA 4.420 4.420 4.241 0.179 RESID 21 (A): C 179.300 179.300 179.648 -0.348 RESID 21 (A): CA 55.200 55.200 54.968 0.232 RESID 21 (A): CB 17.900 17.900 18.365 -0.465 RESID 21 (A): H 8.060 8.060 7.805 0.255 RESID 22 (I): N 118.200 118.200 117.895 0.305 RESID 22 (I): HA 3.720 3.720 3.846 -0.126 RESID 22 (I): C 177.500 177.500 178.282 -0.782 RESID 22 (I): CA 66.000 66.000 63.777 2.223 RESID 22 (I): CB 37.400 37.400 36.196 1.204 RESID 22 (I): H 8.010 8.010 7.763 0.247 RESID 23 (E): N 120.100 120.100 120.601 -0.501 RESID 23 (E): HA 3.960 3.960 4.185 -0.225 RESID 23 (E): C 178.000 178.000 179.298 -1.298 RESID 23 (E): CA 60.300 60.300 59.944 0.356 RESID 23 (E): CB 29.500 29.500 29.187 0.313 RESID 23 (E): H 8.450 8.450 8.063 0.387 RESID 24 (T): N 117.300 117.300 115.200 2.100 RESID 24 (T): HA 4.010 4.010 4.211 -0.201 RESID 24 (T): C 177.000 177.000 176.750 0.250 RESID 24 (T): CA 67.100 67.100 66.599 0.501 RESID 24 (T): CB 68.200 68.200 68.706 -0.506 RESID 24 (T): H 8.720 8.720 8.009 0.711 RESID 25 (L): N 123.400 123.400 119.004 4.396 RESID 25 (L): HA 4.280 4.280 4.552 -0.272 RESID 25 (L): C 178.200 178.200 178.391 -0.191 RESID 25 (L): CA 59.300 59.300 57.409 1.891 RESID 25 (L): CB 41.700 41.700 41.617 0.083 RESID 25 (L): H 8.150 8.150 7.494 0.656 RESID 26 (I): N 119.500 119.500 121.542 -2.042 RESID 26 (I): HA 4.000 4.000 3.866 0.134 RESID 26 (I): C 177.900 177.900 178.679 -0.779 RESID 26 (I): CA 64.100 64.100 64.953 -0.853 RESID 26 (I): CB 37.300 37.300 37.122 0.178 RESID 26 (I): H 8.510 8.510 8.626 -0.116 RESID 27 (K): N 120.500 120.500 117.478 3.022 RESID 27 (K): HA 4.150 4.150 4.304 -0.154 RESID 27 (K): C 179.600 179.600 179.287 0.313 RESID 27 (K): CA 60.100 60.100 58.643 1.457 RESID 27 (K): CB 32.000 32.000 31.710 0.290 RESID 27 (K): H 9.000 9.000 8.564 0.436 RESID 28 (N): N 117.300 117.300 117.066 0.234 RESID 28 (N): HA 4.560 4.560 4.711 -0.151 RESID 28 (N): C 176.000 176.000 176.973 -0.973 RESID 28 (N): CA 57.700 57.700 55.775 1.925 RESID 28 (N): CB 40.300 40.300 38.604 1.696 RESID 28 (N): H 7.990 7.990 7.794 0.196 RESID 29 (F): N 119.100 119.100 121.231 -2.131 RESID 29 (F): HA 3.910 3.910 3.545 0.365 RESID 29 (F): C 176.200 176.200 176.712 -0.512 RESID 29 (F): CA 61.200 61.200 61.169 0.031 RESID 29 (F): CB 38.600 38.600 38.563 0.037 RESID 29 (F): H 7.990 7.990 7.685 0.305 RESID 30 (H): N 114.700 114.700 116.070 -1.370 RESID 30 (H): HA 4.320 4.320 4.321 -0.001 RESID 30 (H): C 177.400 177.400 177.509 -0.109 RESID 30 (H): CA 58.500 58.500 58.720 -0.220 RESID 30 (H): CB 29.600 29.600 29.552 0.048 RESID 30 (H): H 8.180 8.180 7.671 0.509 RESID 31 (Q): N 118.500 118.500 117.140 1.360 RESID 31 (Q): HA 4.080 4.080 4.160 -0.080 RESID 31 (Q): C 176.600 176.600 176.634 -0.034 RESID 31 (Q): CA 57.800 57.800 57.390 0.410 RESID 31 (Q): CB 28.400 28.400 28.654 -0.254 RESID 31 (Q): H 8.280 8.280 8.390 -0.110 RESID 32 (Y): N 115.700 115.700 118.306 -2.606 RESID 32 (Y): HA 4.210 4.210 4.442 -0.232 RESID 32 (Y): C 174.800 174.800 176.931 -2.131 RESID 32 (Y): CA 59.700 59.700 59.941 -0.240 RESID 32 (Y): CB 38.700 38.700 40.138 -1.438 RESID 32 (Y): H 7.410 7.410 7.746 -0.336 RESID 33 (S): N 114.000 114.000 116.432 -2.432 RESID 33 (S): HA 4.530 4.530 4.511 0.019 RESID 33 (S): C 175.000 175.000 175.516 -0.516 RESID 33 (S): CA 57.200 57.200 58.868 -1.668 RESID 33 (S): CB 63.200 63.200 62.638 0.562 RESID 33 (S): H 7.260 7.260 7.902 -0.642 RESID 34 (V): N 126.600 126.600 122.257 4.343 RESID 34 (V): HA 4.010 4.010 3.824 0.186 RESID 34 (V): C 177.800 177.800 176.907 0.893 RESID 34 (V): CA 64.400 64.400 63.397 1.003 RESID 34 (V): CB 32.100 32.100 31.492 0.608 RESID 34 (V): H 8.490 8.490 7.990 0.500 RESID 35 (E): N 122.100 122.100 119.496 2.604 RESID 35 (E): HA 4.250 4.250 4.075 0.175 RESID 35 (E): C 177.800 177.800 177.323 0.477 RESID 35 (E): CA 57.500 57.500 58.298 -0.798 RESID 35 (E): CB 29.800 29.800 29.542 0.258 RESID 35 (E): H 8.980 8.980 7.962 1.018 RESID 36 (G): N 108.500 108.500 106.235 2.265 RESID 36 (G): C 175.000 175.000 175.190 -0.190 RESID 36 (G): CA 45.300 45.300 45.410 -0.110 RESID 36 (G): H 8.490 8.490 7.651 0.839 RESID 37 (G): N 108.700 108.700 109.964 -1.264 RESID 37 (G): C 174.100 174.100 175.970 -1.870 RESID 37 (G): CA 45.800 45.800 45.533 0.267 RESID 37 (G): H 8.140 8.140 8.542 -0.402 RESID 38 (K): N 118.000 118.000 117.237 0.763 RESID 38 (K): HA 4.470 4.470 3.772 0.698 RESID 38 (K): C 176.000 176.000 177.256 -1.256 RESID 38 (K): CA 56.100 56.100 59.270 -3.170 RESID 38 (K): CB 32.700 32.700 31.291 1.409 RESID 38 (K): H 8.050 8.050 8.274 -0.224 RESID 39 (E): N 118.100 118.100 115.623 2.477 RESID 39 (E): HA 4.560 4.560 4.635 -0.075 RESID 39 (E): C 175.600 175.600 175.763 -0.163 RESID 39 (E): CA 56.800 56.800 57.278 -0.478 RESID 39 (E): CB 30.200 30.200 31.303 -1.103 RESID 39 (E): H 8.630 8.630 8.320 0.310 RESID 40 (T): N 108.100 108.100 107.300 0.800 RESID 40 (T): HA 5.160 5.160 5.326 -0.166 RESID 40 (T): C 173.400 173.400 172.893 0.507 RESID 40 (T): CA 59.300 59.300 60.311 -1.011 RESID 40 (T): CB 72.100 72.100 71.975 0.125 RESID 40 (T): H 7.490 7.490 7.378 0.112 RESID 41 (L): N 120.700 120.700 121.237 -0.537 RESID 41 (L): HA 5.040 5.040 4.953 0.087 RESID 41 (L): C 177.000 177.000 176.656 0.344 RESID 41 (L): CA 53.300 53.300 53.762 -0.462 RESID 41 (L): CB 45.300 45.300 44.027 1.273 RESID 41 (L): H 8.660 8.660 8.426 0.234 RESID 42 (T): N 113.500 113.500 108.697 4.803 RESID 42 (T): HA 5.000 5.000 4.832 0.168 RESID 42 (T): C 174.100 174.100 173.507 0.593 RESID 42 (T): CA 59.800 59.800 58.808 0.992 RESID 42 (T): CB 68.100 68.100 69.828 -1.728 RESID 42 (T): H 9.130 9.130 8.155 0.975 RESID 43 (P): HA 4.150 4.150 4.237 -0.087 RESID 43 (P): C 178.600 178.600 179.227 -0.627 RESID 43 (P): CA 66.200 66.200 66.158 0.042 RESID 43 (P): CB 31.700 31.700 31.676 0.024 RESID 44 (S): N 111.600 111.600 113.468 -1.868 RESID 44 (S): HA 4.170 4.170 4.199 -0.029 RESID 44 (S): C 176.200 176.200 176.694 -0.494 RESID 44 (S): CA 61.500 61.500 61.815 -0.315 RESID 44 (S): CB 62.200 62.200 62.910 -0.710 RESID 44 (S): H 8.090 8.090 8.518 -0.427 RESID 45 (E): N 123.900 123.900 120.952 2.948 RESID 45 (E): HA 4.260 4.260 4.286 -0.026 RESID 45 (E): C 179.000 179.000 178.184 0.816 RESID 45 (E): CA 59.100 59.100 58.377 0.723 RESID 45 (E): CB 29.700 29.700 29.527 0.173 RESID 45 (E): H 7.700 7.700 8.050 -0.350 RESID 46 (L): N 118.900 118.900 122.761 -3.861 RESID 46 (L): HA 4.080 4.080 3.990 0.090 RESID 46 (L): C 177.600 177.600 178.874 -1.274 RESID 46 (L): CA 57.300 57.300 58.262 -0.962 RESID 46 (L): CB 40.900 40.900 41.953 -1.054 RESID 46 (L): H 8.400 8.400 8.642 -0.242 RESID 47 (R): N 119.300 119.300 118.025 1.275 RESID 47 (R): HA 3.770 3.770 3.897 -0.127 RESID 47 (R): C 178.900 178.900 178.317 0.583 RESID 47 (R): CA 60.000 60.000 60.033 -0.033 RESID 47 (R): CB 29.000 29.000 29.860 -0.860 RESID 47 (R): H 8.260 8.260 8.394 -0.134 RESID 48 (D): N 122.300 122.300 119.884 2.416 RESID 48 (D): HA 4.430 4.430 4.467 -0.037 RESID 48 (D): C 176.700 176.700 178.701 -2.001 RESID 48 (D): CA 57.500 57.500 57.510 -0.010 RESID 48 (D): CB 39.400 39.400 41.028 -1.628 RESID 48 (D): H 8.160 8.160 7.799 0.361 RESID 49 (L): N 122.600 122.600 116.938 5.662 RESID 49 (L): HA 3.170 3.170 3.955 -0.785 RESID 49 (L): C 179.100 179.100 178.138 0.962 RESID 49 (L): CA 59.000 59.000 57.492 1.508 RESID 49 (L): CB 41.300 41.300 41.280 0.020 RESID 49 (L): H 7.980 7.980 7.671 0.309 RESID 50 (V): N 118.200 118.200 121.287 -3.087 RESID 50 (V): HA 3.550 3.550 3.560 -0.010 RESID 50 (V): C 178.800 178.800 178.125 0.675 RESID 50 (V): CA 66.400 66.400 67.087 -0.687 RESID 50 (V): CB 31.500 31.500 31.632 -0.132 RESID 50 (V): H 8.390 8.390 7.750 0.640 RESID 51 (T): N 115.000 115.000 112.805 2.195 RESID 51 (T): HA 3.990 3.990 4.062 -0.072 RESID 51 (T): C 176.000 176.000 175.717 0.283 RESID 51 (T): CA 65.800 65.800 64.949 0.851 RESID 51 (T): CB 68.900 68.900 68.629 0.271 RESID 51 (T): H 8.480 8.480 8.029 0.451 RESID 52 (Q): N 116.400 116.400 118.569 -2.169 RESID 52 (Q): HA 4.250 4.250 4.326 -0.076 RESID 52 (Q): C 178.300 178.300 177.397 0.903 RESID 52 (Q): CA 57.800 57.800 57.803 -0.003 RESID 52 (Q): CB 28.500 28.500 29.647 -1.147 RESID 52 (Q): H 8.180 8.180 7.777 0.403 RESID 53 (Q): N 112.100 112.100 115.912 -3.812 RESID 53 (Q): HA 4.850 4.850 4.380 0.470 RESID 53 (Q): C 176.900 176.900 176.608 0.292 RESID 53 (Q): CA 55.000 55.000 56.952 -1.952 RESID 53 (Q): CB 28.400 28.400 30.342 -1.942 RESID 53 (Q): H 8.490 8.490 8.032 0.458 RESID 54 (L): N 119.800 119.800 119.615 0.185 RESID 54 (L): HA 5.250 5.250 4.921 0.329 RESID 54 (L): C 176.900 176.900 174.842 2.058 RESID 54 (L): CA 53.900 53.900 52.337 1.563 RESID 54 (L): CB 42.100 42.100 41.776 0.324 RESID 54 (L): H 7.920 7.920 7.475 0.445 RESID 55 (P): HA 4.470 4.470 4.265 0.205 RESID 55 (P): C 178.300 178.300 177.249 1.051 RESID 55 (P): CA 65.300 65.300 64.825 0.476 RESID 55 (P): CB 30.700 30.700 31.751 -1.051 RESID 56 (H): N 116.500 116.500 117.271 -0.771 RESID 56 (H): HA 4.590 4.590 4.533 0.057 RESID 56 (H): C 176.300 176.300 176.748 -0.448 RESID 56 (H): CA 57.800 57.800 58.002 -0.202 RESID 56 (H): CB 28.300 28.300 29.599 -1.299 RESID 56 (H): H 9.770 9.770 8.244 1.526 RESID 57 (L): N 116.600 116.600 119.510 -2.910 RESID 57 (L): HA 4.330 4.330 4.475 -0.145 RESID 57 (L): C 176.400 176.400 175.315 1.085 RESID 57 (L): CA 55.400 55.400 55.054 0.346 RESID 57 (L): CB 42.500 42.500 43.279 -0.779 RESID 57 (L): H 7.830 7.830 7.818 0.012 RESID 58 (M): N 118.000 118.000 118.034 -0.034 RESID 58 (M): HA 4.540 4.540 4.769 -0.229 RESID 58 (M): C 171.600 171.600 173.417 -1.817 RESID 58 (M): CA 53.500 53.500 52.038 1.462 RESID 58 (M): CB 32.700 32.700 33.995 -1.295 RESID 58 (M): H 7.970 7.970 7.924 0.046 RESID 59 (P): HA 4.450 4.450 4.700 -0.250 RESID 59 (P): C 177.400 177.400 177.811 -0.411 RESID 59 (P): CA 63.100 63.100 62.495 0.605 RESID 59 (P): CB 31.900 31.900 33.292 -1.392 RESID 60 (S): N 114.900 114.900 118.294 -3.394 RESID 60 (S): HA 4.340 4.340 4.047 0.293 RESID 60 (S): C 174.700 174.700 176.388 -1.688 RESID 60 (S): CA 59.100 59.100 62.066 -2.966 RESID 60 (S): CB 63.200 63.200 62.981 0.219 RESID 60 (S): H 8.360 8.360 8.881 -0.521 RESID 61 (N): N 120.800 120.800 119.044 1.756 RESID 61 (N): HA 4.810 4.810 4.551 0.259 RESID 61 (N): C 175.500 175.500 176.030 -0.530 RESID 61 (N): CA 53.000 53.000 55.257 -2.257 RESID 61 (N): CB 37.900 37.900 38.469 -0.569 RESID 61 (N): H 7.990 7.990 8.290 -0.300 RESID 62 (C): N 117.800 117.800 116.824 0.976 RESID 62 (C): HA 4.590 4.590 4.549 0.041 RESID 62 (C): C 175.300 175.300 174.455 0.845 RESID 62 (C): CA 59.200 59.200 59.074 0.126 RESID 62 (C): CB 27.400 27.400 28.555 -1.155 RESID 62 (C): H 8.260 8.260 7.613 0.647 RESID 63 (G): N 111.300 111.300 109.931 1.369 RESID 63 (G): C 175.600 175.600 175.641 -0.041 RESID 63 (G): CA 46.300 46.300 45.103 1.196 RESID 63 (G): H 8.520 8.520 7.831 0.689 RESID 64 (L): N 122.400 122.400 120.955 1.445 RESID 64 (L): HA 4.050 4.050 4.212 -0.162 RESID 64 (L): C 177.900 177.900 178.139 -0.239 RESID 64 (L): CA 57.600 57.600 56.112 1.488 RESID 64 (L): CB 42.000 42.000 41.349 0.651 RESID 64 (L): H 7.910 7.910 8.308 -0.398 RESID 65 (E): N 117.900 117.900 120.465 -2.565 RESID 65 (E): HA 3.910 3.910 3.891 0.019 RESID 65 (E): C 179.100 179.100 177.906 1.194 RESID 65 (E): CA 60.000 60.000 58.821 1.179 RESID 65 (E): CB 28.400 28.400 28.308 0.092 RESID 65 (E): H 8.660 8.660 8.207 0.453 RESID 66 (E): N 120.000 120.000 120.279 -0.279 RESID 66 (E): HA 4.120 4.120 4.086 0.034 RESID 66 (E): C 178.200 178.200 178.694 -0.494 RESID 66 (E): CA 59.100 59.100 58.831 0.269 RESID 66 (E): CB 29.100 29.100 29.473 -0.373 RESID 66 (E): H 8.220 8.220 8.150 0.070 RESID 67 (K): N 119.300 119.300 118.334 0.966 RESID 67 (K): HA 4.140 4.140 4.130 0.010 RESID 67 (K): C 179.400 179.400 178.951 0.449 RESID 67 (K): CA 58.900 58.900 58.070 0.830 RESID 67 (K): CB 32.100 32.100 32.063 0.037 RESID 67 (K): H 7.780 7.780 7.605 0.175 RESID 68 (I): N 118.400 118.400 120.456 -2.056 RESID 68 (I): HA 3.720 3.720 3.752 -0.032 RESID 68 (I): C 177.800 177.800 177.621 0.179 RESID 68 (I): CA 64.500 64.500 64.554 -0.054 RESID 68 (I): CB 37.300 37.300 37.636 -0.336 RESID 68 (I): H 8.230 8.230 7.350 0.880 RESID 69 (A): N 122.900 122.900 121.109 1.791 RESID 69 (A): HA 4.220 4.220 4.016 0.204 RESID 69 (A): C 179.600 179.600 179.754 -0.154 RESID 69 (A): CA 54.400 54.400 55.070 -0.670 RESID 69 (A): CB 17.900 17.900 17.989 -0.089 RESID 69 (A): H 8.070 8.070 8.523 -0.453 RESID 70 (N): N 115.400 115.400 117.839 -2.439 RESID 70 (N): HA 4.870 4.870 4.541 0.329 RESID 70 (N): C 176.500 176.500 177.873 -1.373 RESID 70 (N): CA 54.300 54.300 56.179 -1.879 RESID 70 (N): CB 38.700 38.700 38.739 -0.039 RESID 70 (N): H 7.880 7.880 7.722 0.158 RESID 71 (L): N 120.600 120.600 116.204 4.396 RESID 71 (L): HA 4.330 4.330 4.518 -0.188 RESID 71 (L): C 178.300 178.300 178.240 0.060 RESID 71 (L): CA 56.300 56.300 56.094 0.206 RESID 71 (L): CB 42.300 42.300 41.127 1.173 RESID 71 (L): H 7.820 7.820 7.470 0.350 RESID 72 (G): N 106.800 106.800 106.727 0.073 RESID 72 (G): C 174.400 174.400 174.580 -0.180 RESID 72 (G): CA 45.700 45.700 45.615 0.085 RESID 72 (G): H 8.240 8.240 8.148 0.092 RESID 73 (S): N 115.600 115.600 115.179 0.421 RESID 73 (S): HA 4.570 4.570 4.303 0.267 RESID 73 (S): C 175.000 175.000 174.952 0.048 RESID 73 (S): CA 58.900 58.900 59.553 -0.653 RESID 73 (S): CB 63.600 63.600 63.579 0.021 RESID 73 (S): H 8.220 8.220 7.638 0.582 RESID 74 (C): N 119.300 119.300 121.558 -2.258 RESID 74 (C): HA 4.650 4.650 4.195 0.455 RESID 74 (C): C 174.500 174.500 173.807 0.693 RESID 74 (C): CA 58.700 58.700 59.366 -0.666 RESID 74 (C): CB 27.700 27.700 26.285 1.415 RESID 74 (C): H 8.260 8.260 8.588 -0.328 RESID 75 (N): N 120.000 120.000 118.617 1.383 RESID 75 (N): HA 4.840 4.840 4.865 -0.025 RESID 75 (N): C 174.700 174.700 174.286 0.414 RESID 75 (N): CA 53.800 53.800 53.667 0.133 RESID 75 (N): CB 38.900 38.900 39.203 -0.302 RESID 75 (N): H 8.430 8.430 7.928 0.502 RESID 76 (D): N 119.200 119.200 123.575 -4.375 RESID 76 (D): HA 4.670 4.670 4.731 -0.061 RESID 76 (D): C 175.500 175.500 176.946 -1.446 RESID 76 (D): CA 54.400 54.400 54.757 -0.357 RESID 76 (D): CB 40.600 40.600 42.222 -1.622 RESID 76 (D): H 8.300 8.300 8.715 -0.415 RESID 77 (S): N 112.800 112.800 115.452 -2.652 RESID 77 (S): HA 4.260 4.260 4.406 -0.146 RESID 77 (S): C 173.300 173.300 174.922 -1.622 RESID 77 (S): CA 59.000 59.000 58.815 0.185 RESID 77 (S): CB 63.100 63.100 63.045 0.055 RESID 77 (S): H 8.220 8.220 8.388 -0.168 RESID 78 (K): N 120.600 120.600 117.079 3.521 RESID 78 (K): HA 4.560 4.560 4.010 0.550 RESID 78 (K): C 175.300 175.300 176.693 -1.393 RESID 78 (K): CA 55.600 55.600 57.034 -1.434 RESID 78 (K): CB 33.300 33.300 31.334 1.966 RESID 78 (K): H 7.930 7.930 8.220 -0.290 RESID 79 (L): N 123.700 123.700 123.288 0.412 RESID 79 (L): HA 4.780 4.780 4.547 0.233 RESID 79 (L): C 176.100 176.100 176.374 -0.274 RESID 79 (L): CA 54.200 54.200 53.978 0.222 RESID 79 (L): CB 42.000 42.000 40.297 1.703 RESID 79 (L): H 9.020 9.020 8.776 0.244 RESID 80 (E): N 121.200 121.200 121.640 -0.440 RESID 80 (E): HA 4.900 4.900 4.226 0.674 RESID 80 (E): C 177.100 177.100 177.493 -0.393 RESID 80 (E): CA 55.200 55.200 57.685 -2.485 RESID 80 (E): CB 31.600 31.600 30.264 1.337 RESID 80 (E): H 8.630 8.630 7.716 0.914 RESID 81 (F): N 123.500 123.500 123.950 -0.450 RESID 81 (F): HA 3.530 3.530 3.152 0.378 RESID 81 (F): C 177.000 177.000 176.763 0.237 RESID 81 (F): CA 62.300 62.300 62.858 -0.558 RESID 81 (F): CB 38.500 38.500 39.159 -0.659 RESID 81 (F): H 9.360 9.360 8.425 0.935 RESID 82 (R): N 116.500 116.500 117.487 -0.987 RESID 82 (R): HA 4.040 4.040 3.978 0.062 RESID 82 (R): C 178.000 178.000 178.425 -0.425 RESID 82 (R): CA 59.200 59.200 58.822 0.378 RESID 82 (R): CB 29.200 29.200 29.241 -0.041 RESID 82 (R): H 8.940 8.940 8.900 0.040 RESID 83 (S): N 115.700 115.700 116.470 -0.770 RESID 83 (S): HA 4.510 4.510 4.602 -0.092 RESID 83 (S): C 175.800 175.800 176.106 -0.306 RESID 83 (S): CA 61.700 61.700 61.001 0.699 RESID 83 (S): CB 62.700 62.700 63.534 -0.834 RESID 83 (S): H 7.610 7.610 7.816 -0.206 RESID 84 (F): N 122.200 122.200 124.619 -2.419 RESID 84 (F): HA 4.220 4.220 4.117 0.103 RESID 84 (F): C 175.000 175.000 176.296 -1.296 RESID 84 (F): CA 60.000 60.000 61.948 -1.948 RESID 84 (F): CB 39.200 39.200 39.064 0.136 RESID 84 (F): H 7.490 7.490 8.427 -0.937 RESID 85 (W): N 120.700 120.700 119.433 1.267 RESID 85 (W): HA 3.760 3.760 4.049 -0.289 RESID 85 (W): CA 59.800 59.800 61.127 -1.327 RESID 85 (W): CB 29.200 29.200 29.405 -0.205 RESID 85 (W): H 8.770 8.770 8.057 0.713 RESID 86 (E): N 119.100 119.100 117.739 1.361 RESID 86 (E): HA 4.080 4.080 3.900 0.180 RESID 86 (E): C 179.100 179.100 178.714 0.386 RESID 86 (E): CA 59.300 59.300 59.225 0.075 RESID 86 (E): CB 29.500 29.500 29.212 0.288 RESID 86 (E): H 8.150 8.150 7.999 0.151 RESID 87 (L): N 120.800 120.800 119.277 1.523 RESID 87 (L): HA 4.050 4.050 4.070 -0.020 RESID 87 (L): C 178.900 178.900 177.952 0.948 RESID 87 (L): CA 57.900 57.900 56.680 1.220 RESID 87 (L): CB 41.300 41.300 42.092 -0.792 RESID 87 (L): H 7.600 7.600 7.172 0.428 RESID 88 (I): N 115.200 115.200 120.162 -4.962 RESID 88 (I): HA 3.580 3.580 3.301 0.279 RESID 88 (I): C 177.300 177.300 177.398 -0.098 RESID 88 (I): CA 63.000 63.000 65.391 -2.391 RESID 88 (I): CB 35.600 35.600 36.686 -1.086 RESID 88 (I): H 7.960 7.960 7.684 0.276 RESID 89 (G): N 108.100 108.100 106.737 1.363 RESID 89 (G): C 175.700 175.700 175.460 0.240 RESID 89 (G): CA 45.400 45.400 47.009 -1.609 RESID 89 (G): H 7.620 7.620 7.912 -0.292 RESID 90 (E): N 120.000 120.000 121.354 -1.354 RESID 90 (E): HA 3.960 3.960 4.119 -0.159 RESID 90 (E): C 179.100 179.100 178.807 0.293 RESID 90 (E): CA 58.200 58.200 57.731 0.469 RESID 90 (E): CB 28.800 28.800 29.236 -0.437 RESID 90 (E): H 7.410 7.410 7.385 0.025 RESID 91 (A): N 122.400 122.400 123.592 -1.192 RESID 91 (A): HA 4.020 4.020 3.953 0.067 RESID 91 (A): C 178.700 178.700 179.315 -0.615 RESID 91 (A): CA 54.000 54.000 54.983 -0.983 RESID 91 (A): CB 18.000 18.000 18.238 -0.238 RESID 91 (A): H 7.610 7.610 7.814 -0.204 RESID 92 (A): N 118.000 118.000 118.534 -0.534 RESID 92 (A): HA 3.670 3.670 4.062 -0.392 RESID 92 (A): C 177.900 177.900 179.485 -1.585 RESID 92 (A): CA 53.900 53.900 54.145 -0.245 RESID 92 (A): CB 17.900 17.900 18.327 -0.427 RESID 92 (A): H 7.740 7.740 8.010 -0.270 RESID 93 (K): N 114.600 114.600 116.726 -2.126 RESID 93 (K): HA 3.770 3.770 4.076 -0.306 RESID 93 (K): C 177.000 177.000 176.932 0.068 RESID 93 (K): CA 57.500 57.500 57.820 -0.320 RESID 93 (K): CB 31.800 31.800 32.145 -0.345 RESID 93 (K): H 7.200 7.200 7.555 -0.355 RESID 94 (S): N 113.000 113.000 112.079 0.921 RESID 94 (S): HA 4.450 4.450 4.533 -0.083 RESID 94 (S): C 174.500 174.500 174.028 0.472 RESID 94 (S): CA 58.800 58.800 57.985 0.815 RESID 94 (S): CB 63.900 63.900 64.577 -0.677 RESID 94 (S): H 7.530 7.530 7.697 -0.167 RESID 95 (V): N 122.100 122.100 120.921 1.179 RESID 95 (V): HA 3.940 3.940 4.210 -0.270 RESID 95 (V): C 175.400 175.400 173.660 1.740 RESID 95 (V): CA 63.200 63.200 62.243 0.957 RESID 95 (V): CB 31.500 31.500 32.480 -0.980 RESID 95 (V): H 7.440 7.440 7.465 -0.025 RESID 96 (K): N 126.300 126.300 127.271 -0.971 RESID 96 (K): HA 4.400 4.400 4.576 -0.176 RESID 96 (K): C 176.000 176.000 176.060 -0.060 RESID 96 (K): CA 55.500 55.500 54.649 0.851 RESID 96 (K): CB 32.500 32.500 35.063 -2.563 RESID 96 (K): H 8.470 8.470 8.463 0.007 RESID 97 (L): N 123.400 123.400 124.223 -0.823 RESID 97 (L): HA 4.410 4.410 4.310 0.100 RESID 97 (L): C 176.700 176.700 177.001 -0.301 RESID 97 (L): CA 54.400 54.400 55.281 -0.881 RESID 97 (L): CB 42.300 42.300 39.733 2.567 RESID 97 (L): H 8.140 8.140 8.309 -0.169 RESID 98 (E): N 121.400 121.400 120.595 0.805 RESID 98 (E): HA 4.340 4.340 3.851 0.489 RESID 98 (E): C 175.900 175.900 175.626 0.274 RESID 98 (E): CA 56.200 56.200 58.127 -1.927 RESID 98 (E): CB 30.100 30.100 29.330 0.770 RESID 98 (E): H 8.320 8.320 8.505 -0.185 RESID 99 (R): N 122.800 122.800 120.165 2.635 RESID 99 (R): HA 4.810 4.810 4.281 0.529 RESID 99 (R): C 173.900 173.900 175.543 -1.643 RESID 99 (R): CA 53.600 53.600 55.069 -1.469 RESID 99 (R): CB 29.900 29.900 28.522 1.378 RESID 99 (R): H 8.280 8.280 7.704 0.576 RESID 100 (P): HA 4.520 4.520 4.337 0.183 RESID 100 (P): C 176.700 176.700 176.349 0.351 RESID 100 (P): CA 62.800 62.800 62.989 -0.189 RESID 100 (P): CB 31.700 31.700 32.295 -0.595 RESID 101 (V): N 120.500 120.500 117.283 3.217 RESID 101 (V): HA 4.130 4.130 4.346 -0.216 RESID 101 (V): C 176.000 176.000 174.944 1.056 RESID 101 (V): CA 62.100 62.100 60.675 1.425 RESID 101 (V): CB 32.200 32.200 34.036 -1.836 RESID 101 (V): H 8.230 8.230 7.922 0.308 RESID 102 (R): N 124.600 124.600 124.975 -0.375 RESID 102 (R): HA 4.420 4.420 4.671 -0.251 RESID 102 (R): C 176.400 176.400 176.123 0.277 RESID 102 (R): CA 55.900 55.900 55.682 0.218 RESID 102 (R): CB 30.700 30.700 31.835 -1.135 RESID 102 (R): H 8.390 8.390 8.599 -0.209 RESID 103 (G): N 110.400 110.400 113.348 -2.948 RESID 103 (G): C 172.900 172.900 174.152 -1.252 RESID 103 (G): CA 45.000 45.000 45.583 -0.583 RESID 103 (G): H 8.400 8.400 8.589 -0.189 N HA C CA CB H RESID 6 (S): 1.609 0.114 -0.180 0.489 1.410 0.285 RESID 7 (A): 1.487 0.056 0.881 0.261 -0.680 0.834 RESID 8 (N): -0.065 0.069 0.267 0.030 -2.104 0.296 RESID 9 (A): 4.356 0.675 0.217 -0.473 1.495 -0.757 RESID 10 (E): 2.122 0.243 -0.467 -1.466 -0.015 0.037 RESID 11 (D): 2.532 -0.047 1.082 0.763 -1.113 0.113 RESID 12 (A): 2.953 0.591 1.972 -0.333 1.471 -0.019 RESID 13 (Q): 1.644 -0.100 -0.890 0.102 0.134 -0.220 RESID 14 (E): 1.358 0.071 -0.201 -1.885 0.099 0.053 RESID 15 (F): 2.942 -0.108 0.174 0.589 -0.819 0.599 RESID 16 (S): 2.175 0.318 -0.889 -1.019 0.691 1.060 RESID 17 (D): 0.176 0.077 1.443 0.278 -0.954 0.324 RESID 18 (V): 1.649 -0.188 0.152 1.349 -0.442 0.149 RESID 19 (E): 1.675 -0.286 -0.245 0.867 -0.855 0.017 RESID 20 (R): 0.258 -0.236 0.472 0.291 -0.404 0.135 RESID 21 (A): -0.373 0.179 -0.348 0.232 -0.465 0.255 RESID 22 (I): 0.305 -0.126 -0.782 2.223 1.204 0.247 RESID 23 (E): -0.501 -0.225 -1.298 0.356 0.313 0.387 RESID 24 (T): 2.100 -0.201 0.250 0.501 -0.506 0.711 RESID 25 (L): 4.396 -0.272 -0.191 1.891 0.083 0.656 RESID 26 (I): -2.042 0.134 -0.779 -0.853 0.178 -0.116 RESID 27 (K): 3.022 -0.154 0.313 1.457 0.290 0.436 RESID 28 (N): 0.234 -0.151 -0.973 1.925 1.696 0.196 RESID 29 (F): -2.131 0.365 -0.512 0.031 0.037 0.305 RESID 30 (H): -1.370 -0.001 -0.109 -0.220 0.048 0.509 RESID 31 (Q): 1.360 -0.080 -0.034 0.410 -0.254 -0.110 RESID 32 (Y): -2.606 -0.232 -2.131 -0.240 -1.438 -0.336 RESID 33 (S): -2.432 0.019 -0.516 -1.668 0.562 -0.642 RESID 34 (V): 4.343 0.186 0.893 1.003 0.608 0.500 RESID 35 (E): 2.604 0.175 0.477 -0.798 0.258 1.018 RESID 36 (G): 2.265 ----- -0.190 -0.110 ----- 0.839 RESID 37 (G): -1.264 ----- -1.870 0.267 ----- -0.402 RESID 38 (K): 0.763 0.698 -1.256 -3.170 1.409 -0.224 RESID 39 (E): 2.477 -0.075 -0.163 -0.478 -1.103 0.310 RESID 40 (T): 0.800 -0.166 0.507 -1.011 0.125 0.112 RESID 41 (L): -0.537 0.087 0.344 -0.462 1.273 0.234 RESID 42 (T): 4.803 0.168 0.593 0.992 -1.728 0.975 RESID 43 (P): ----- -0.087 -0.627 0.042 0.024 ----- RESID 44 (S): -1.868 -0.029 -0.494 -0.315 -0.710 -0.427 RESID 45 (E): 2.948 -0.026 0.816 0.723 0.173 -0.350 RESID 46 (L): -3.861 0.090 -1.274 -0.962 -1.054 -0.242 RESID 47 (R): 1.275 -0.127 0.583 -0.033 -0.860 -0.134 RESID 48 (D): 2.416 -0.037 -2.001 -0.010 -1.628 0.361 RESID 49 (L): 5.662 -0.785 0.962 1.508 0.020 0.309 RESID 50 (V): -3.087 -0.010 0.675 -0.687 -0.132 0.640 RESID 51 (T): 2.195 -0.072 0.283 0.851 0.271 0.451 RESID 52 (Q): -2.169 -0.076 0.903 -0.003 -1.147 0.403 RESID 53 (Q): -3.812 0.470 0.292 -1.952 -1.942 0.458 RESID 54 (L): 0.185 0.329 2.058 1.563 0.324 0.445 RESID 55 (P): ----- 0.205 1.051 0.476 -1.051 ----- RESID 56 (H): -0.771 0.057 -0.448 -0.202 -1.299 1.526 RESID 57 (L): -2.910 -0.145 1.085 0.346 -0.779 0.012 RESID 58 (M): -0.034 -0.229 -1.817 1.462 -1.295 0.046 RESID 59 (P): ----- -0.250 -0.411 0.605 -1.392 ----- RESID 60 (S): -3.394 0.293 -1.688 -2.966 0.219 -0.521 RESID 61 (N): 1.756 0.259 -0.530 -2.257 -0.569 -0.300 RESID 62 (C): 0.976 0.041 0.845 0.126 -1.155 0.647 RESID 63 (G): 1.369 ----- -0.041 1.196 ----- 0.689 RESID 64 (L): 1.445 -0.162 -0.239 1.488 0.651 -0.398 RESID 65 (E): -2.565 0.019 1.194 1.179 0.092 0.453 RESID 66 (E): -0.279 0.034 -0.494 0.269 -0.373 0.070 RESID 67 (K): 0.966 0.010 0.449 0.830 0.037 0.175 RESID 68 (I): -2.056 -0.032 0.179 -0.054 -0.336 0.880 RESID 69 (A): 1.791 0.204 -0.154 -0.670 -0.089 -0.453 RESID 70 (N): -2.439 0.329 -1.373 -1.879 -0.039 0.158 RESID 71 (L): 4.396 -0.188 0.060 0.206 1.173 0.350 RESID 72 (G): 0.073 ----- -0.180 0.085 ----- 0.092 RESID 73 (S): 0.421 0.267 0.048 -0.653 0.021 0.582 RESID 74 (C): -2.258 0.455 0.693 -0.666 1.415 -0.328 RESID 75 (N): 1.383 -0.025 0.414 0.133 -0.302 0.502 RESID 76 (D): -4.375 -0.061 -1.446 -0.357 -1.622 -0.415 RESID 77 (S): -2.652 -0.146 -1.622 0.185 0.055 -0.168 RESID 78 (K): 3.521 0.550 -1.393 -1.434 1.966 -0.290 RESID 79 (L): 0.412 0.233 -0.274 0.222 1.703 0.244 RESID 80 (E): -0.440 0.674 -0.393 -2.485 1.337 0.914 RESID 81 (F): -0.450 0.378 0.237 -0.558 -0.659 0.935 RESID 82 (R): -0.987 0.062 -0.425 0.378 -0.041 0.040 RESID 83 (S): -0.770 -0.092 -0.306 0.699 -0.834 -0.206 RESID 84 (F): -2.419 0.103 -1.296 -1.948 0.136 -0.937 RESID 85 (W): 1.267 -0.289 ----- -1.327 -0.205 0.713 RESID 86 (E): 1.361 0.180 0.386 0.075 0.288 0.151 RESID 87 (L): 1.523 -0.020 0.948 1.220 -0.792 0.428 RESID 88 (I): -4.962 0.279 -0.098 -2.391 -1.086 0.276 RESID 89 (G): 1.363 ----- 0.240 -1.609 ----- -0.292 RESID 90 (E): -1.354 -0.159 0.293 0.469 -0.437 0.025 RESID 91 (A): -1.192 0.067 -0.615 -0.983 -0.238 -0.204 RESID 92 (A): -0.534 -0.392 -1.585 -0.245 -0.427 -0.270 RESID 93 (K): -2.126 -0.306 0.068 -0.320 -0.345 -0.355 RESID 94 (S): 0.921 -0.083 0.472 0.815 -0.677 -0.167 RESID 95 (V): 1.179 -0.270 1.740 0.957 -0.980 -0.025 RESID 96 (K): -0.971 -0.176 -0.060 0.851 -2.563 0.007 RESID 97 (L): -0.823 0.100 -0.301 -0.881 2.567 -0.169 RESID 98 (E): 0.805 0.489 0.274 -1.927 0.770 -0.185 RESID 99 (R): 2.635 0.529 -1.643 -1.469 1.378 0.576 RESID 100 (P): ----- 0.183 0.351 -0.189 -0.595 ----- RESID 101 (V): 3.217 -0.216 1.056 1.425 -1.836 0.308 RESID 102 (R): -0.375 -0.251 0.277 0.218 -1.135 -0.209 RESID 103 (G): -2.948 ----- -1.252 -0.583 ----- -0.189 DATA CS_STAT_INFO N RMS: 2.255 ppm Count: 95 Average Difference: -0.341 +/- 2.241 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 95 Average Difference: -0.018 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 98 Average Difference: 0.129 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 99 Average Difference: 0.109 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 93 Average Difference: 0.160 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 95 Average Difference: -0.161 +/- 0.446 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 121.048 3.052 RESID 5 (R): HA 4.050 4.050 4.371 -0.321 RESID 5 (R): C 173.800 173.800 175.923 -2.123 RESID 5 (R): CA 56.000 56.000 56.444 -0.444 RESID 5 (R): CB 30.700 30.700 31.171 -0.471 RESID 5 (R): H 8.570 8.570 8.774 -0.204 RESID 6 (S): N 117.500 117.500 114.080 3.420 RESID 6 (S): HA 4.510 4.510 4.252 0.258 RESID 6 (S): C 174.100 174.100 174.176 -0.076 RESID 6 (S): CA 58.000 58.000 58.861 -0.861 RESID 6 (S): CB 63.700 63.700 61.838 1.862 RESID 6 (S): H 8.370 8.370 8.409 -0.039 RESID 7 (A): N 125.900 125.900 121.083 4.817 RESID 7 (A): HA 4.400 4.400 4.165 0.235 RESID 7 (A): C 177.200 177.200 178.058 -0.858 RESID 7 (A): CA 52.600 52.600 53.140 -0.540 RESID 7 (A): CB 19.000 19.000 18.872 0.129 RESID 7 (A): H 8.410 8.410 8.332 0.078 RESID 8 (N): N 117.400 117.400 117.406 -0.006 RESID 8 (N): HA 4.770 4.770 4.416 0.354 RESID 8 (N): C 174.900 174.900 176.205 -1.305 RESID 8 (N): CA 52.900 52.900 56.331 -3.431 RESID 8 (N): CB 38.800 38.800 38.217 0.583 RESID 8 (N): H 8.360 8.360 7.745 0.615 RESID 9 (A): N 124.400 124.400 119.725 4.675 RESID 9 (A): HA 4.350 4.350 4.523 -0.173 RESID 9 (A): C 177.800 177.800 178.064 -0.264 RESID 9 (A): CA 52.700 52.700 53.288 -0.589 RESID 9 (A): CB 18.900 18.900 19.562 -0.662 RESID 9 (A): H 8.270 8.270 7.901 0.369 RESID 10 (E): N 119.300 119.300 116.825 2.475 RESID 10 (E): HA 4.310 4.310 4.078 0.232 RESID 10 (E): C 176.400 176.400 177.093 -0.693 RESID 10 (E): CA 56.900 56.900 57.747 -0.847 RESID 10 (E): CB 29.600 29.600 29.411 0.189 RESID 10 (E): H 8.470 8.470 8.419 0.051 RESID 11 (D): N 120.600 120.600 118.868 1.732 RESID 11 (D): HA 4.610 4.610 4.522 0.088 RESID 11 (D): C 176.100 176.100 175.654 0.446 RESID 11 (D): CA 54.300 54.300 54.935 -0.635 RESID 11 (D): CB 40.800 40.800 41.283 -0.483 RESID 11 (D): H 8.200 8.200 7.826 0.374 RESID 12 (A): N 123.800 123.800 120.778 3.022 RESID 12 (A): HA 4.090 4.090 4.309 -0.219 RESID 12 (A): C 177.800 177.800 176.512 1.288 RESID 12 (A): CA 52.500 52.500 53.421 -0.921 RESID 12 (A): CB 18.800 18.800 17.343 1.457 RESID 12 (A): H 8.070 8.070 7.314 0.756 RESID 13 (Q): N 118.500 118.500 120.481 -1.981 RESID 13 (Q): HA 4.270 4.270 4.493 -0.223 RESID 13 (Q): C 175.700 175.700 176.739 -1.039 RESID 13 (Q): CA 55.900 55.900 55.872 0.028 RESID 13 (Q): CB 29.100 29.100 30.215 -1.115 RESID 13 (Q): H 8.230 8.230 8.771 -0.541 RESID 14 (E): N 120.600 120.600 119.504 1.096 RESID 14 (E): HA 4.300 4.300 4.148 0.152 RESID 14 (E): C 175.800 175.800 176.175 -0.375 RESID 14 (E): CA 55.800 55.800 57.649 -1.849 RESID 14 (E): CB 29.900 29.900 29.849 0.051 RESID 14 (E): H 8.100 8.100 8.677 -0.577 RESID 15 (F): N 121.100 121.100 118.663 2.437 RESID 15 (F): HA 4.880 4.880 4.794 0.086 RESID 15 (F): C 176.900 176.900 176.542 0.358 RESID 15 (F): CA 55.300 55.300 57.029 -1.729 RESID 15 (F): CB 39.300 39.300 40.582 -1.282 RESID 15 (F): H 8.030 8.030 7.559 0.471 RESID 16 (S): N 119.400 119.400 117.907 1.493 RESID 16 (S): HA 4.850 4.850 4.393 0.457 RESID 16 (S): C 174.800 174.800 175.343 -0.543 RESID 16 (S): CA 57.000 57.000 58.553 -1.554 RESID 16 (S): CB 65.600 65.600 64.326 1.274 RESID 16 (S): H 9.530 9.530 8.686 0.844 RESID 17 (D): N 121.300 121.300 122.831 -1.531 RESID 17 (D): HA 4.550 4.550 4.468 0.082 RESID 17 (D): C 179.700 179.700 178.216 1.484 RESID 17 (D): CA 58.000 58.000 57.533 0.467 RESID 17 (D): CB 39.500 39.500 40.469 -0.970 RESID 17 (D): H 9.270 9.270 8.904 0.366 RESID 18 (V): N 120.600 120.600 120.609 -0.009 RESID 18 (V): HA 3.680 3.680 4.005 -0.325 RESID 18 (V): C 176.900 176.900 177.458 -0.558 RESID 18 (V): CA 66.500 66.500 65.231 1.269 RESID 18 (V): CB 31.900 31.900 31.676 0.224 RESID 18 (V): H 8.230 8.230 7.832 0.398 RESID 19 (E): N 121.000 121.000 119.526 1.474 RESID 19 (E): HA 3.740 3.740 4.101 -0.361 RESID 19 (E): C 178.600 178.600 178.733 -0.133 RESID 19 (E): CA 60.000 60.000 60.123 -0.123 RESID 19 (E): CB 28.700 28.700 29.475 -0.775 RESID 19 (E): H 8.180 8.180 8.697 -0.517 RESID 20 (R): N 118.100 118.100 117.532 0.568 RESID 20 (R): HA 4.300 4.300 3.865 0.435 RESID 20 (R): C 178.700 178.700 178.231 0.469 RESID 20 (R): CA 59.100 59.100 58.967 0.133 RESID 20 (R): CB 29.700 29.700 29.819 -0.119 RESID 20 (R): H 8.920 8.920 8.431 0.489 RESID 21 (A): N 123.800 123.800 123.448 0.352 RESID 21 (A): HA 4.420 4.420 4.156 0.264 RESID 21 (A): C 179.300 179.300 179.545 -0.245 RESID 21 (A): CA 55.200 55.200 54.782 0.418 RESID 21 (A): CB 17.900 17.900 18.543 -0.643 RESID 21 (A): H 8.060 8.060 7.473 0.587 RESID 22 (I): N 118.200 118.200 118.302 -0.102 RESID 22 (I): HA 3.720 3.720 3.707 0.013 RESID 22 (I): C 177.500 177.500 178.213 -0.713 RESID 22 (I): CA 66.000 66.000 65.983 0.017 RESID 22 (I): CB 37.400 37.400 37.832 -0.432 RESID 22 (I): H 8.010 8.010 8.152 -0.142 RESID 23 (E): N 120.100 120.100 118.862 1.238 RESID 23 (E): HA 3.960 3.960 4.033 -0.073 RESID 23 (E): C 178.000 178.000 178.973 -0.973 RESID 23 (E): CA 60.300 60.300 59.216 1.084 RESID 23 (E): CB 29.500 29.500 29.130 0.370 RESID 23 (E): H 8.450 8.450 7.832 0.618 RESID 24 (T): N 117.300 117.300 117.124 0.176 RESID 24 (T): HA 4.010 4.010 4.059 -0.049 RESID 24 (T): C 177.000 177.000 176.283 0.717 RESID 24 (T): CA 67.100 67.100 67.017 0.083 RESID 24 (T): CB 68.200 68.200 68.489 -0.289 RESID 24 (T): H 8.720 8.720 7.839 0.881 RESID 25 (L): N 123.400 123.400 121.386 2.014 RESID 25 (L): HA 4.280 4.280 4.210 0.070 RESID 25 (L): C 178.200 178.200 178.795 -0.595 RESID 25 (L): CA 59.300 59.300 57.791 1.509 RESID 25 (L): CB 41.700 41.700 41.449 0.251 RESID 25 (L): H 8.150 8.150 7.800 0.350 RESID 26 (I): N 119.500 119.500 120.145 -0.645 RESID 26 (I): HA 4.000 4.000 3.902 0.098 RESID 26 (I): C 177.900 177.900 178.563 -0.663 RESID 26 (I): CA 64.100 64.100 64.391 -0.291 RESID 26 (I): CB 37.300 37.300 36.588 0.712 RESID 26 (I): H 8.510 8.510 8.368 0.142 RESID 27 (K): N 120.500 120.500 116.792 3.708 RESID 27 (K): HA 4.150 4.150 3.710 0.440 RESID 27 (K): C 179.600 179.600 178.998 0.602 RESID 27 (K): CA 60.100 60.100 57.970 2.130 RESID 27 (K): CB 32.000 32.000 31.320 0.680 RESID 27 (K): H 9.000 9.000 7.924 1.076 RESID 28 (N): N 117.300 117.300 117.508 -0.208 RESID 28 (N): HA 4.560 4.560 4.734 -0.174 RESID 28 (N): C 176.000 176.000 176.717 -0.717 RESID 28 (N): CA 57.700 57.700 55.561 2.139 RESID 28 (N): CB 40.300 40.300 38.961 1.339 RESID 28 (N): H 7.990 7.990 7.743 0.247 RESID 29 (F): N 119.100 119.100 121.510 -2.410 RESID 29 (F): HA 3.910 3.910 3.664 0.246 RESID 29 (F): C 176.200 176.200 176.697 -0.497 RESID 29 (F): CA 61.200 61.200 60.944 0.256 RESID 29 (F): CB 38.600 38.600 39.216 -0.616 RESID 29 (F): H 7.990 7.990 8.028 -0.038 RESID 30 (H): N 114.700 114.700 116.844 -2.144 RESID 30 (H): HA 4.320 4.320 4.268 0.052 RESID 30 (H): C 177.400 177.400 176.665 0.735 RESID 30 (H): CA 58.500 58.500 58.243 0.257 RESID 30 (H): CB 29.600 29.600 29.731 -0.131 RESID 30 (H): H 8.180 8.180 7.831 0.349 RESID 31 (Q): N 118.500 118.500 115.921 2.579 RESID 31 (Q): HA 4.080 4.080 4.027 0.053 RESID 31 (Q): C 176.600 176.600 176.834 -0.234 RESID 31 (Q): CA 57.800 57.800 57.806 -0.006 RESID 31 (Q): CB 28.400 28.400 29.119 -0.719 RESID 31 (Q): H 8.280 8.280 8.048 0.232 RESID 32 (Y): N 115.700 115.700 115.782 -0.082 RESID 32 (Y): HA 4.210 4.210 4.561 -0.351 RESID 32 (Y): C 174.800 174.800 176.243 -1.443 RESID 32 (Y): CA 59.700 59.700 57.896 1.804 RESID 32 (Y): CB 38.700 38.700 40.126 -1.426 RESID 32 (Y): H 7.410 7.410 7.790 -0.380 RESID 33 (S): N 114.000 114.000 117.967 -3.967 RESID 33 (S): HA 4.530 4.530 4.317 0.213 RESID 33 (S): C 175.000 175.000 174.401 0.599 RESID 33 (S): CA 57.200 57.200 58.282 -1.082 RESID 33 (S): CB 63.200 63.200 61.187 2.013 RESID 33 (S): H 7.260 7.260 8.070 -0.810 RESID 34 (V): N 126.600 126.600 121.341 5.259 RESID 34 (V): HA 4.010 4.010 3.900 0.110 RESID 34 (V): C 177.800 177.800 176.831 0.969 RESID 34 (V): CA 64.400 64.400 64.132 0.268 RESID 34 (V): CB 32.100 32.100 31.893 0.207 RESID 34 (V): H 8.490 8.490 7.925 0.565 RESID 35 (E): N 122.100 122.100 120.175 1.925 RESID 35 (E): HA 4.250 4.250 4.271 -0.021 RESID 35 (E): C 177.800 177.800 177.338 0.462 RESID 35 (E): CA 57.500 57.500 57.431 0.069 RESID 35 (E): CB 29.800 29.800 30.348 -0.548 RESID 35 (E): H 8.980 8.980 8.197 0.783 RESID 36 (G): N 108.500 108.500 107.442 1.058 RESID 36 (G): C 175.000 175.000 174.640 0.360 RESID 36 (G): CA 45.300 45.300 44.241 1.059 RESID 36 (G): H 8.490 8.490 7.609 0.881 RESID 37 (G): N 108.700 108.700 106.332 2.368 RESID 37 (G): C 174.100 174.100 175.164 -1.064 RESID 37 (G): CA 45.800 45.800 44.385 1.415 RESID 37 (G): H 8.140 8.140 8.044 0.096 RESID 38 (K): N 118.000 118.000 121.987 -3.987 RESID 38 (K): HA 4.470 4.470 4.280 0.190 RESID 38 (K): C 176.000 176.000 178.090 -2.090 RESID 38 (K): CA 56.100 56.100 58.317 -2.217 RESID 38 (K): CB 32.700 32.700 32.738 -0.038 RESID 38 (K): H 8.050 8.050 8.752 -0.702 RESID 39 (E): N 118.100 118.100 116.038 2.062 RESID 39 (E): HA 4.560 4.560 4.537 0.023 RESID 39 (E): C 175.600 175.600 175.538 0.062 RESID 39 (E): CA 56.800 56.800 56.442 0.358 RESID 39 (E): CB 30.200 30.200 29.395 0.805 RESID 39 (E): H 8.630 8.630 8.490 0.140 RESID 40 (T): N 108.100 108.100 108.183 -0.083 RESID 40 (T): HA 5.160 5.160 4.842 0.318 RESID 40 (T): C 173.400 173.400 172.422 0.978 RESID 40 (T): CA 59.300 59.300 59.612 -0.312 RESID 40 (T): CB 72.100 72.100 71.338 0.762 RESID 40 (T): H 7.490 7.490 7.939 -0.449 RESID 41 (L): N 120.700 120.700 119.500 1.200 RESID 41 (L): HA 5.040 5.040 4.627 0.413 RESID 41 (L): C 177.000 177.000 175.214 1.786 RESID 41 (L): CA 53.300 53.300 53.460 -0.160 RESID 41 (L): CB 45.300 45.300 46.339 -1.039 RESID 41 (L): H 8.660 8.660 8.426 0.234 RESID 42 (T): N 113.500 113.500 110.875 2.625 RESID 42 (T): HA 5.000 5.000 4.957 0.043 RESID 42 (T): C 174.100 174.100 173.215 0.885 RESID 42 (T): CA 59.800 59.800 58.973 0.827 RESID 42 (T): CB 68.100 68.100 70.086 -1.986 RESID 42 (T): H 9.130 9.130 8.114 1.016 RESID 43 (P): HA 4.150 4.150 4.379 -0.229 RESID 43 (P): C 178.600 178.600 178.551 0.049 RESID 43 (P): CA 66.200 66.200 65.373 0.827 RESID 43 (P): CB 31.700 31.700 31.510 0.190 RESID 44 (S): N 111.600 111.600 112.272 -0.672 RESID 44 (S): HA 4.170 4.170 4.235 -0.065 RESID 44 (S): C 176.200 176.200 176.390 -0.190 RESID 44 (S): CA 61.500 61.500 61.091 0.409 RESID 44 (S): CB 62.200 62.200 62.582 -0.382 RESID 44 (S): H 8.090 8.090 8.641 -0.551 RESID 45 (E): N 123.900 123.900 122.135 1.765 RESID 45 (E): HA 4.260 4.260 4.312 -0.052 RESID 45 (E): C 179.000 179.000 178.288 0.712 RESID 45 (E): CA 59.100 59.100 57.794 1.306 RESID 45 (E): CB 29.700 29.700 29.704 -0.004 RESID 45 (E): H 7.700 7.700 7.620 0.080 RESID 46 (L): N 118.900 118.900 122.847 -3.947 RESID 46 (L): HA 4.080 4.080 3.876 0.204 RESID 46 (L): C 177.600 177.600 178.755 -1.155 RESID 46 (L): CA 57.300 57.300 58.438 -1.138 RESID 46 (L): CB 40.900 40.900 41.852 -0.952 RESID 46 (L): H 8.400 8.400 8.507 -0.107 RESID 47 (R): N 119.300 119.300 117.550 1.750 RESID 47 (R): HA 3.770 3.770 3.878 -0.108 RESID 47 (R): C 178.900 178.900 178.598 0.302 RESID 47 (R): CA 60.000 60.000 59.821 0.179 RESID 47 (R): CB 29.000 29.000 29.852 -0.852 RESID 47 (R): H 8.260 8.260 8.047 0.213 RESID 48 (D): N 122.300 122.300 119.264 3.036 RESID 48 (D): HA 4.430 4.430 4.517 -0.087 RESID 48 (D): C 176.700 176.700 178.355 -1.655 RESID 48 (D): CA 57.500 57.500 56.992 0.508 RESID 48 (D): CB 39.400 39.400 41.113 -1.713 RESID 48 (D): H 8.160 8.160 7.566 0.594 RESID 49 (L): N 122.600 122.600 117.757 4.843 RESID 49 (L): HA 3.170 3.170 3.987 -0.817 RESID 49 (L): C 179.100 179.100 178.043 1.057 RESID 49 (L): CA 59.000 59.000 57.109 1.891 RESID 49 (L): CB 41.300 41.300 41.096 0.204 RESID 49 (L): H 7.980 7.980 7.975 0.005 RESID 50 (V): N 118.200 118.200 120.569 -2.369 RESID 50 (V): HA 3.550 3.550 3.485 0.065 RESID 50 (V): C 178.800 178.800 177.862 0.938 RESID 50 (V): CA 66.400 66.400 67.297 -0.897 RESID 50 (V): CB 31.500 31.500 31.382 0.118 RESID 50 (V): H 8.390 8.390 8.201 0.189 RESID 51 (T): N 115.000 115.000 112.108 2.892 RESID 51 (T): HA 3.990 3.990 4.031 -0.041 RESID 51 (T): C 176.000 176.000 175.591 0.409 RESID 51 (T): CA 65.800 65.800 65.179 0.621 RESID 51 (T): CB 68.900 68.900 68.559 0.341 RESID 51 (T): H 8.480 8.480 7.612 0.868 RESID 52 (Q): N 116.400 116.400 118.590 -2.190 RESID 52 (Q): HA 4.250 4.250 4.386 -0.136 RESID 52 (Q): C 178.300 178.300 177.090 1.210 RESID 52 (Q): CA 57.800 57.800 57.492 0.307 RESID 52 (Q): CB 28.500 28.500 29.404 -0.904 RESID 52 (Q): H 8.180 8.180 7.462 0.718 RESID 53 (Q): N 112.100 112.100 117.948 -5.848 RESID 53 (Q): HA 4.850 4.850 4.460 0.390 RESID 53 (Q): C 176.900 176.900 176.639 0.261 RESID 53 (Q): CA 55.000 55.000 56.832 -1.832 RESID 53 (Q): CB 28.400 28.400 30.410 -2.010 RESID 53 (Q): H 8.490 8.490 8.041 0.449 RESID 54 (L): N 119.800 119.800 119.333 0.467 RESID 54 (L): HA 5.250 5.250 4.888 0.362 RESID 54 (L): C 176.900 176.900 174.683 2.217 RESID 54 (L): CA 53.900 53.900 52.468 1.431 RESID 54 (L): CB 42.100 42.100 41.862 0.238 RESID 54 (L): H 7.920 7.920 8.241 -0.321 RESID 55 (P): HA 4.470 4.470 4.291 0.179 RESID 55 (P): C 178.300 178.300 177.169 1.131 RESID 55 (P): CA 65.300 65.300 64.813 0.487 RESID 55 (P): CB 30.700 30.700 31.776 -1.076 RESID 56 (H): N 116.500 116.500 116.505 -0.005 RESID 56 (H): HA 4.590 4.590 4.512 0.078 RESID 56 (H): C 176.300 176.300 176.356 -0.056 RESID 56 (H): CA 57.800 57.800 58.289 -0.490 RESID 56 (H): CB 28.300 28.300 29.372 -1.073 RESID 56 (H): H 9.770 9.770 8.271 1.499 RESID 57 (L): N 116.600 116.600 118.646 -2.046 RESID 57 (L): HA 4.330 4.330 4.285 0.045 RESID 57 (L): C 176.400 176.400 176.215 0.185 RESID 57 (L): CA 55.400 55.400 56.287 -0.887 RESID 57 (L): CB 42.500 42.500 42.290 0.210 RESID 57 (L): H 7.830 7.830 7.909 -0.079 RESID 58 (M): N 118.000 118.000 116.483 1.517 RESID 58 (M): HA 4.540 4.540 4.842 -0.302 RESID 58 (M): C 171.600 171.600 173.978 -2.378 RESID 58 (M): CA 53.500 53.500 51.925 1.575 RESID 58 (M): CB 32.700 32.700 31.709 0.992 RESID 58 (M): H 7.970 7.970 7.972 -0.002 RESID 59 (P): HA 4.450 4.450 4.569 -0.119 RESID 59 (P): C 177.400 177.400 178.244 -0.844 RESID 59 (P): CA 63.100 63.100 62.601 0.499 RESID 59 (P): CB 31.900 31.900 32.388 -0.488 RESID 60 (S): N 114.900 114.900 117.246 -2.346 RESID 60 (S): HA 4.340 4.340 4.047 0.293 RESID 60 (S): C 174.700 174.700 176.270 -1.570 RESID 60 (S): CA 59.100 59.100 61.889 -2.789 RESID 60 (S): CB 63.200 63.200 63.140 0.060 RESID 60 (S): H 8.360 8.360 8.962 -0.602 RESID 61 (N): N 120.800 120.800 118.006 2.794 RESID 61 (N): HA 4.810 4.810 4.632 0.178 RESID 61 (N): C 175.500 175.500 175.941 -0.441 RESID 61 (N): CA 53.000 53.000 54.626 -1.626 RESID 61 (N): CB 37.900 37.900 37.855 0.045 RESID 61 (N): H 7.990 7.990 8.221 -0.231 RESID 62 (C): N 117.800 117.800 117.170 0.630 RESID 62 (C): HA 4.590 4.590 4.391 0.199 RESID 62 (C): C 175.300 175.300 175.329 -0.029 RESID 62 (C): CA 59.200 59.200 60.485 -1.285 RESID 62 (C): CB 27.400 27.400 28.406 -1.006 RESID 62 (C): H 8.260 8.260 7.680 0.580 RESID 63 (G): N 111.300 111.300 110.083 1.217 RESID 63 (G): C 175.600 175.600 175.765 -0.165 RESID 63 (G): CA 46.300 46.300 45.279 1.021 RESID 63 (G): H 8.520 8.520 7.757 0.763 RESID 64 (L): N 122.400 122.400 121.282 1.118 RESID 64 (L): HA 4.050 4.050 4.118 -0.068 RESID 64 (L): C 177.900 177.900 177.913 -0.013 RESID 64 (L): CA 57.600 57.600 56.613 0.987 RESID 64 (L): CB 42.000 42.000 41.188 0.812 RESID 64 (L): H 7.910 7.910 8.174 -0.264 RESID 65 (E): N 117.900 117.900 119.055 -1.155 RESID 65 (E): HA 3.910 3.910 3.882 0.028 RESID 65 (E): C 179.100 179.100 177.627 1.473 RESID 65 (E): CA 60.000 60.000 58.625 1.375 RESID 65 (E): CB 28.400 28.400 28.296 0.104 RESID 65 (E): H 8.660 8.660 8.408 0.252 RESID 66 (E): N 120.000 120.000 120.440 -0.440 RESID 66 (E): HA 4.120 4.120 4.056 0.064 RESID 66 (E): C 178.200 178.200 178.705 -0.505 RESID 66 (E): CA 59.100 59.100 58.956 0.144 RESID 66 (E): CB 29.100 29.100 29.500 -0.400 RESID 66 (E): H 8.220 8.220 8.236 -0.016 RESID 67 (K): N 119.300 119.300 118.378 0.922 RESID 67 (K): HA 4.140 4.140 4.095 0.045 RESID 67 (K): C 179.400 179.400 178.730 0.670 RESID 67 (K): CA 58.900 58.900 58.465 0.435 RESID 67 (K): CB 32.100 32.100 32.162 -0.062 RESID 67 (K): H 7.780 7.780 7.569 0.211 RESID 68 (I): N 118.400 118.400 120.072 -1.672 RESID 68 (I): HA 3.720 3.720 3.750 -0.030 RESID 68 (I): C 177.800 177.800 177.816 -0.016 RESID 68 (I): CA 64.500 64.500 64.894 -0.394 RESID 68 (I): CB 37.300 37.300 37.582 -0.282 RESID 68 (I): H 8.230 8.230 7.389 0.841 RESID 69 (A): N 122.900 122.900 121.109 1.791 RESID 69 (A): HA 4.220 4.220 4.000 0.220 RESID 69 (A): C 179.600 179.600 179.863 -0.263 RESID 69 (A): CA 54.400 54.400 55.144 -0.744 RESID 69 (A): CB 17.900 17.900 18.093 -0.193 RESID 69 (A): H 8.070 8.070 8.427 -0.357 RESID 70 (N): N 115.400 115.400 116.487 -1.087 RESID 70 (N): HA 4.870 4.870 4.637 0.233 RESID 70 (N): C 176.500 176.500 177.178 -0.678 RESID 70 (N): CA 54.300 54.300 55.000 -0.700 RESID 70 (N): CB 38.700 38.700 39.286 -0.586 RESID 70 (N): H 7.880 7.880 7.736 0.144 RESID 71 (L): N 120.600 120.600 116.980 3.620 RESID 71 (L): HA 4.330 4.330 4.364 -0.034 RESID 71 (L): C 178.300 178.300 177.208 1.092 RESID 71 (L): CA 56.300 56.300 55.235 1.065 RESID 71 (L): CB 42.300 42.300 42.157 0.143 RESID 71 (L): H 7.820 7.820 7.894 -0.074 RESID 72 (G): N 106.800 106.800 107.057 -0.257 RESID 72 (G): C 174.400 174.400 174.484 -0.084 RESID 72 (G): CA 45.700 45.700 44.514 1.186 RESID 72 (G): H 8.240 8.240 7.921 0.319 RESID 73 (S): N 115.600 115.600 117.903 -2.303 RESID 73 (S): HA 4.570 4.570 4.351 0.219 RESID 73 (S): C 175.000 175.000 174.878 0.122 RESID 73 (S): CA 58.900 58.900 59.770 -0.870 RESID 73 (S): CB 63.600 63.600 63.470 0.130 RESID 73 (S): H 8.220 8.220 8.777 -0.557 RESID 74 (C): N 119.300 119.300 119.601 -0.301 RESID 74 (C): HA 4.650 4.650 4.649 0.001 RESID 74 (C): C 174.500 174.500 173.027 1.473 RESID 74 (C): CA 58.700 58.700 58.784 -0.084 RESID 74 (C): CB 27.700 27.700 30.200 -2.500 RESID 74 (C): H 8.260 8.260 7.559 0.701 RESID 75 (N): N 120.000 120.000 122.889 -2.889 RESID 75 (N): HA 4.840 4.840 4.934 -0.094 RESID 75 (N): C 174.700 174.700 174.589 0.111 RESID 75 (N): CA 53.800 53.800 53.392 0.408 RESID 75 (N): CB 38.900 38.900 39.769 -0.869 RESID 75 (N): H 8.430 8.430 8.366 0.064 RESID 76 (D): N 119.200 119.200 122.811 -3.611 RESID 76 (D): HA 4.670 4.670 4.717 -0.047 RESID 76 (D): C 175.500 175.500 177.293 -1.793 RESID 76 (D): CA 54.400 54.400 54.564 -0.164 RESID 76 (D): CB 40.600 40.600 41.556 -0.956 RESID 76 (D): H 8.300 8.300 8.659 -0.359 RESID 77 (S): N 112.800 112.800 115.511 -2.711 RESID 77 (S): HA 4.260 4.260 4.441 -0.181 RESID 77 (S): C 173.300 173.300 174.615 -1.315 RESID 77 (S): CA 59.000 59.000 58.628 0.372 RESID 77 (S): CB 63.100 63.100 64.386 -1.286 RESID 77 (S): H 8.220 8.220 8.479 -0.259 RESID 78 (K): N 120.600 120.600 119.860 0.740 RESID 78 (K): HA 4.560 4.560 3.909 0.651 RESID 78 (K): C 175.300 175.300 175.820 -0.520 RESID 78 (K): CA 55.600 55.600 57.481 -1.881 RESID 78 (K): CB 33.300 33.300 31.690 1.610 RESID 78 (K): H 7.930 7.930 8.133 -0.203 RESID 79 (L): N 123.700 123.700 121.897 1.803 RESID 79 (L): HA 4.780 4.780 4.332 0.448 RESID 79 (L): C 176.100 176.100 177.321 -1.221 RESID 79 (L): CA 54.200 54.200 55.332 -1.132 RESID 79 (L): CB 42.000 42.000 43.728 -1.728 RESID 79 (L): H 9.020 9.020 8.631 0.389 RESID 80 (E): N 121.200 121.200 117.068 4.132 RESID 80 (E): HA 4.900 4.900 4.889 0.011 RESID 80 (E): C 177.100 177.100 176.623 0.477 RESID 80 (E): CA 55.200 55.200 54.232 0.968 RESID 80 (E): CB 31.600 31.600 32.530 -0.930 RESID 80 (E): H 8.630 8.630 8.123 0.507 RESID 81 (F): N 123.500 123.500 122.548 0.952 RESID 81 (F): HA 3.530 3.530 3.543 -0.013 RESID 81 (F): C 177.000 177.000 176.485 0.515 RESID 81 (F): CA 62.300 62.300 62.008 0.292 RESID 81 (F): CB 38.500 38.500 39.103 -0.603 RESID 81 (F): H 9.360 9.360 8.927 0.433 RESID 82 (R): N 116.500 116.500 120.009 -3.509 RESID 82 (R): HA 4.040 4.040 3.897 0.143 RESID 82 (R): C 178.000 178.000 177.381 0.619 RESID 82 (R): CA 59.200 59.200 60.149 -0.949 RESID 82 (R): CB 29.200 29.200 29.705 -0.505 RESID 82 (R): H 8.940 8.940 8.926 0.014 RESID 83 (S): N 115.700 115.700 113.305 2.395 RESID 83 (S): HA 4.510 4.510 4.260 0.250 RESID 83 (S): C 175.800 175.800 175.819 -0.019 RESID 83 (S): CA 61.700 61.700 60.861 0.839 RESID 83 (S): CB 62.700 62.700 62.984 -0.284 RESID 83 (S): H 7.610 7.610 7.706 -0.096 RESID 84 (F): N 122.200 122.200 121.785 0.415 RESID 84 (F): HA 4.220 4.220 4.464 -0.244 RESID 84 (F): C 175.000 175.000 176.073 -1.073 RESID 84 (F): CA 60.000 60.000 60.123 -0.123 RESID 84 (F): CB 39.200 39.200 40.100 -0.900 RESID 84 (F): H 7.490 7.490 7.547 -0.057 RESID 85 (W): N 120.700 120.700 120.974 -0.274 RESID 85 (W): HA 3.760 3.760 4.155 -0.395 RESID 85 (W): CA 59.800 59.800 60.662 -0.862 RESID 85 (W): CB 29.200 29.200 29.670 -0.470 RESID 85 (W): H 8.770 8.770 8.244 0.526 RESID 86 (E): N 119.100 119.100 117.604 1.496 RESID 86 (E): HA 4.080 4.080 3.828 0.252 RESID 86 (E): C 179.100 179.100 178.921 0.179 RESID 86 (E): CA 59.300 59.300 59.410 -0.110 RESID 86 (E): CB 29.500 29.500 28.931 0.569 RESID 86 (E): H 8.150 8.150 8.565 -0.415 RESID 87 (L): N 120.800 120.800 119.462 1.338 RESID 87 (L): HA 4.050 4.050 4.051 -0.001 RESID 87 (L): C 178.900 178.900 178.233 0.667 RESID 87 (L): CA 57.900 57.900 57.469 0.431 RESID 87 (L): CB 41.300 41.300 41.847 -0.547 RESID 87 (L): H 7.600 7.600 7.358 0.242 RESID 88 (I): N 115.200 115.200 119.091 -3.891 RESID 88 (I): HA 3.580 3.580 3.453 0.127 RESID 88 (I): C 177.300 177.300 177.491 -0.191 RESID 88 (I): CA 63.000 63.000 64.807 -1.807 RESID 88 (I): CB 35.600 35.600 36.877 -1.277 RESID 88 (I): H 7.960 7.960 7.189 0.771 RESID 89 (G): N 108.100 108.100 107.683 0.417 RESID 89 (G): C 175.700 175.700 175.122 0.578 RESID 89 (G): CA 45.400 45.400 46.856 -1.456 RESID 89 (G): H 7.620 7.620 7.493 0.127 RESID 90 (E): N 120.000 120.000 120.100 -0.100 RESID 90 (E): HA 3.960 3.960 4.198 -0.238 RESID 90 (E): C 179.100 179.100 178.289 0.811 RESID 90 (E): CA 58.200 58.200 57.658 0.542 RESID 90 (E): CB 28.800 28.800 29.989 -1.189 RESID 90 (E): H 7.410 7.410 7.479 -0.069 RESID 91 (A): N 122.400 122.400 122.533 -0.133 RESID 91 (A): HA 4.020 4.020 3.950 0.070 RESID 91 (A): C 178.700 178.700 179.108 -0.408 RESID 91 (A): CA 54.000 54.000 54.832 -0.832 RESID 91 (A): CB 18.000 18.000 18.354 -0.354 RESID 91 (A): H 7.610 7.610 7.863 -0.253 RESID 92 (A): N 118.000 118.000 116.014 1.986 RESID 92 (A): HA 3.670 3.670 4.419 -0.749 RESID 92 (A): C 177.900 177.900 177.699 0.201 RESID 92 (A): CA 53.900 53.900 52.835 1.065 RESID 92 (A): CB 17.900 17.900 18.402 -0.502 RESID 92 (A): H 7.740 7.740 7.855 -0.115 RESID 93 (K): N 114.600 114.600 117.140 -2.540 RESID 93 (K): HA 3.770 3.770 4.341 -0.571 RESID 93 (K): C 177.000 177.000 177.709 -0.709 RESID 93 (K): CA 57.500 57.500 57.111 0.389 RESID 93 (K): CB 31.800 31.800 32.456 -0.656 RESID 93 (K): H 7.200 7.200 7.676 -0.476 RESID 94 (S): N 113.000 113.000 113.730 -0.730 RESID 94 (S): HA 4.450 4.450 4.396 0.054 RESID 94 (S): C 174.500 174.500 175.005 -0.505 RESID 94 (S): CA 58.800 58.800 59.442 -0.642 RESID 94 (S): CB 63.900 63.900 64.187 -0.287 RESID 94 (S): H 7.530 7.530 7.716 -0.186 RESID 95 (V): N 122.100 122.100 120.487 1.613 RESID 95 (V): HA 3.940 3.940 4.209 -0.269 RESID 95 (V): C 175.400 175.400 173.425 1.975 RESID 95 (V): CA 63.200 63.200 61.796 1.404 RESID 95 (V): CB 31.500 31.500 34.060 -2.560 RESID 95 (V): H 7.440 7.440 7.519 -0.079 RESID 96 (K): N 126.300 126.300 125.441 0.859 RESID 96 (K): HA 4.400 4.400 4.623 -0.223 RESID 96 (K): C 176.000 176.000 175.309 0.691 RESID 96 (K): CA 55.500 55.500 54.904 0.596 RESID 96 (K): CB 32.500 32.500 35.255 -2.755 RESID 96 (K): H 8.470 8.470 8.205 0.265 RESID 97 (L): N 123.400 123.400 123.395 0.005 RESID 97 (L): HA 4.410 4.410 4.273 0.137 RESID 97 (L): C 176.700 176.700 176.912 -0.212 RESID 97 (L): CA 54.400 54.400 55.373 -0.973 RESID 97 (L): CB 42.300 42.300 42.346 -0.046 RESID 97 (L): H 8.140 8.140 8.559 -0.419 RESID 98 (E): N 121.400 121.400 124.216 -2.816 RESID 98 (E): HA 4.340 4.340 4.356 -0.016 RESID 98 (E): C 175.900 175.900 175.714 0.186 RESID 98 (E): CA 56.200 56.200 56.546 -0.346 RESID 98 (E): CB 30.100 30.100 30.406 -0.306 RESID 98 (E): H 8.320 8.320 8.522 -0.202 RESID 99 (R): N 122.800 122.800 124.447 -1.647 RESID 99 (R): HA 4.810 4.810 4.719 0.091 RESID 99 (R): C 173.900 173.900 175.864 -1.964 RESID 99 (R): CA 53.600 53.600 52.764 0.836 RESID 99 (R): CB 29.900 29.900 29.451 0.449 RESID 99 (R): H 8.280 8.280 8.537 -0.257 RESID 100 (P): HA 4.520 4.520 4.394 0.126 RESID 100 (P): C 176.700 176.700 176.575 0.125 RESID 100 (P): CA 62.800 62.800 64.555 -1.755 RESID 100 (P): CB 31.700 31.700 31.990 -0.290 RESID 101 (V): N 120.500 120.500 114.737 5.763 RESID 101 (V): HA 4.130 4.130 4.211 -0.081 RESID 101 (V): C 176.000 176.000 175.083 0.917 RESID 101 (V): CA 62.100 62.100 61.346 0.753 RESID 101 (V): CB 32.200 32.200 32.133 0.068 RESID 101 (V): H 8.230 8.230 7.808 0.422 RESID 102 (R): N 124.600 124.600 119.124 5.476 RESID 102 (R): HA 4.420 4.420 4.003 0.417 RESID 102 (R): C 176.400 176.400 175.753 0.647 RESID 102 (R): CA 55.900 55.900 56.740 -0.841 RESID 102 (R): CB 30.700 30.700 28.863 1.837 RESID 102 (R): H 8.390 8.390 8.337 0.053 RESID 103 (G): N 110.400 110.400 106.217 4.183 RESID 103 (G): C 172.900 172.900 172.423 0.477 RESID 103 (G): CA 45.000 45.000 44.584 0.416 RESID 103 (G): H 8.400 8.400 7.943 0.457 N HA C CA CB H RESID 6 (S): 3.420 0.258 -0.076 -0.861 1.862 -0.039 RESID 7 (A): 4.817 0.235 -0.858 -0.540 0.129 0.078 RESID 8 (N): -0.006 0.354 -1.305 -3.431 0.583 0.615 RESID 9 (A): 4.675 -0.173 -0.264 -0.589 -0.662 0.369 RESID 10 (E): 2.475 0.232 -0.693 -0.847 0.189 0.051 RESID 11 (D): 1.732 0.088 0.446 -0.635 -0.483 0.374 RESID 12 (A): 3.022 -0.219 1.288 -0.921 1.457 0.756 RESID 13 (Q): -1.981 -0.223 -1.039 0.028 -1.115 -0.541 RESID 14 (E): 1.096 0.152 -0.375 -1.849 0.051 -0.577 RESID 15 (F): 2.437 0.086 0.358 -1.729 -1.282 0.471 RESID 16 (S): 1.493 0.457 -0.543 -1.554 1.274 0.844 RESID 17 (D): -1.531 0.082 1.484 0.467 -0.970 0.366 RESID 18 (V): -0.009 -0.325 -0.558 1.269 0.224 0.398 RESID 19 (E): 1.474 -0.361 -0.133 -0.123 -0.775 -0.517 RESID 20 (R): 0.568 0.435 0.469 0.133 -0.119 0.489 RESID 21 (A): 0.352 0.264 -0.245 0.418 -0.643 0.587 RESID 22 (I): -0.102 0.013 -0.713 0.017 -0.432 -0.142 RESID 23 (E): 1.238 -0.073 -0.973 1.084 0.370 0.618 RESID 24 (T): 0.176 -0.049 0.717 0.083 -0.289 0.881 RESID 25 (L): 2.014 0.070 -0.595 1.509 0.251 0.350 RESID 26 (I): -0.645 0.098 -0.663 -0.291 0.712 0.142 RESID 27 (K): 3.708 0.440 0.602 2.130 0.680 1.076 RESID 28 (N): -0.208 -0.174 -0.717 2.139 1.339 0.247 RESID 29 (F): -2.410 0.246 -0.497 0.256 -0.616 -0.038 RESID 30 (H): -2.144 0.052 0.735 0.257 -0.131 0.349 RESID 31 (Q): 2.579 0.053 -0.234 -0.006 -0.719 0.232 RESID 32 (Y): -0.082 -0.351 -1.443 1.804 -1.426 -0.380 RESID 33 (S): -3.967 0.213 0.599 -1.082 2.013 -0.810 RESID 34 (V): 5.259 0.110 0.969 0.268 0.207 0.565 RESID 35 (E): 1.925 -0.021 0.462 0.069 -0.548 0.783 RESID 36 (G): 1.058 ----- 0.360 1.059 ----- 0.881 RESID 37 (G): 2.368 ----- -1.064 1.415 ----- 0.096 RESID 38 (K): -3.987 0.190 -2.090 -2.217 -0.038 -0.702 RESID 39 (E): 2.062 0.023 0.062 0.358 0.805 0.140 RESID 40 (T): -0.083 0.318 0.978 -0.312 0.762 -0.449 RESID 41 (L): 1.200 0.413 1.786 -0.160 -1.039 0.234 RESID 42 (T): 2.625 0.043 0.885 0.827 -1.986 1.016 RESID 43 (P): ----- -0.229 0.049 0.827 0.190 ----- RESID 44 (S): -0.672 -0.065 -0.190 0.409 -0.382 -0.551 RESID 45 (E): 1.765 -0.052 0.712 1.306 -0.004 0.080 RESID 46 (L): -3.947 0.204 -1.155 -1.138 -0.952 -0.107 RESID 47 (R): 1.750 -0.108 0.302 0.179 -0.852 0.213 RESID 48 (D): 3.036 -0.087 -1.655 0.508 -1.713 0.594 RESID 49 (L): 4.843 -0.817 1.057 1.891 0.204 0.005 RESID 50 (V): -2.369 0.065 0.938 -0.897 0.118 0.189 RESID 51 (T): 2.892 -0.041 0.409 0.621 0.341 0.868 RESID 52 (Q): -2.190 -0.136 1.210 0.307 -0.904 0.718 RESID 53 (Q): -5.848 0.390 0.261 -1.832 -2.010 0.449 RESID 54 (L): 0.467 0.362 2.217 1.431 0.238 -0.321 RESID 55 (P): ----- 0.179 1.131 0.487 -1.076 ----- RESID 56 (H): -0.005 0.078 -0.056 -0.490 -1.073 1.499 RESID 57 (L): -2.046 0.045 0.185 -0.887 0.210 -0.079 RESID 58 (M): 1.517 -0.302 -2.378 1.575 0.992 -0.002 RESID 59 (P): ----- -0.119 -0.844 0.499 -0.488 ----- RESID 60 (S): -2.346 0.293 -1.570 -2.789 0.060 -0.602 RESID 61 (N): 2.794 0.178 -0.441 -1.626 0.045 -0.231 RESID 62 (C): 0.630 0.199 -0.029 -1.285 -1.006 0.580 RESID 63 (G): 1.217 ----- -0.165 1.021 ----- 0.763 RESID 64 (L): 1.118 -0.068 -0.013 0.987 0.812 -0.264 RESID 65 (E): -1.155 0.028 1.473 1.375 0.104 0.252 RESID 66 (E): -0.440 0.064 -0.505 0.144 -0.400 -0.016 RESID 67 (K): 0.922 0.045 0.670 0.435 -0.062 0.211 RESID 68 (I): -1.672 -0.030 -0.016 -0.394 -0.282 0.841 RESID 69 (A): 1.791 0.220 -0.263 -0.744 -0.193 -0.357 RESID 70 (N): -1.087 0.233 -0.678 -0.700 -0.586 0.144 RESID 71 (L): 3.620 -0.034 1.092 1.065 0.143 -0.074 RESID 72 (G): -0.257 ----- -0.084 1.186 ----- 0.319 RESID 73 (S): -2.303 0.219 0.122 -0.870 0.130 -0.557 RESID 74 (C): -0.301 0.001 1.473 -0.084 -2.500 0.701 RESID 75 (N): -2.889 -0.094 0.111 0.408 -0.869 0.064 RESID 76 (D): -3.611 -0.047 -1.793 -0.164 -0.956 -0.359 RESID 77 (S): -2.711 -0.181 -1.315 0.372 -1.286 -0.259 RESID 78 (K): 0.740 0.651 -0.520 -1.881 1.610 -0.203 RESID 79 (L): 1.803 0.448 -1.221 -1.132 -1.728 0.389 RESID 80 (E): 4.132 0.011 0.477 0.968 -0.930 0.507 RESID 81 (F): 0.952 -0.013 0.515 0.292 -0.603 0.433 RESID 82 (R): -3.509 0.143 0.619 -0.949 -0.505 0.014 RESID 83 (S): 2.395 0.250 -0.019 0.839 -0.284 -0.096 RESID 84 (F): 0.415 -0.244 -1.073 -0.123 -0.900 -0.057 RESID 85 (W): -0.274 -0.395 ----- -0.862 -0.470 0.526 RESID 86 (E): 1.496 0.252 0.179 -0.110 0.569 -0.415 RESID 87 (L): 1.338 -0.001 0.667 0.431 -0.547 0.242 RESID 88 (I): -3.891 0.127 -0.191 -1.807 -1.277 0.771 RESID 89 (G): 0.417 ----- 0.578 -1.456 ----- 0.127 RESID 90 (E): -0.100 -0.238 0.811 0.542 -1.189 -0.069 RESID 91 (A): -0.133 0.070 -0.408 -0.832 -0.354 -0.253 RESID 92 (A): 1.986 -0.749 0.201 1.065 -0.502 -0.115 RESID 93 (K): -2.540 -0.571 -0.709 0.389 -0.656 -0.476 RESID 94 (S): -0.730 0.054 -0.505 -0.642 -0.287 -0.186 RESID 95 (V): 1.613 -0.269 1.975 1.404 -2.560 -0.079 RESID 96 (K): 0.859 -0.223 0.691 0.596 -2.755 0.265 RESID 97 (L): 0.005 0.137 -0.212 -0.973 -0.046 -0.419 RESID 98 (E): -2.816 -0.016 0.186 -0.346 -0.306 -0.202 RESID 99 (R): -1.647 0.091 -1.964 0.836 0.449 -0.257 RESID 100 (P): ----- 0.126 0.125 -1.755 -0.290 ----- RESID 101 (V): 5.763 -0.081 0.917 0.753 0.068 0.422 RESID 102 (R): 5.476 0.417 0.647 -0.841 1.837 0.053 RESID 103 (G): 4.183 ----- 0.477 0.416 ----- 0.457 DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 95 Average Difference: -0.528 +/- 2.415 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 95 Average Difference: -0.012 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 98 Average Difference: 0.025 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 99 Average Difference: 0.041 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 93 Average Difference: 0.285 +/- 0.925 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 95 Average Difference: -0.155 +/- 0.457 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 123.246 0.854 RESID 5 (R): HA 4.050 4.050 4.294 -0.244 RESID 5 (R): C 173.800 173.800 176.174 -2.374 RESID 5 (R): CA 56.000 56.000 56.119 -0.119 RESID 5 (R): CB 30.700 30.700 30.763 -0.063 RESID 5 (R): H 8.570 8.570 8.244 0.326 RESID 6 (S): N 117.500 117.500 118.206 -0.706 RESID 6 (S): HA 4.510 4.510 4.554 -0.044 RESID 6 (S): C 174.100 174.100 175.291 -1.191 RESID 6 (S): CA 58.000 58.000 57.991 0.009 RESID 6 (S): CB 63.700 63.700 64.192 -0.492 RESID 6 (S): H 8.370 8.370 8.443 -0.073 RESID 7 (A): N 125.900 125.900 126.097 -0.197 RESID 7 (A): HA 4.400 4.400 4.300 0.100 RESID 7 (A): C 177.200 177.200 177.853 -0.653 RESID 7 (A): CA 52.600 52.600 52.803 -0.203 RESID 7 (A): CB 19.000 19.000 19.200 -0.200 RESID 7 (A): H 8.410 8.410 8.662 -0.252 RESID 8 (N): N 117.400 117.400 116.465 0.935 RESID 8 (N): HA 4.770 4.770 4.456 0.314 RESID 8 (N): C 174.900 174.900 175.472 -0.572 RESID 8 (N): CA 52.900 52.900 53.913 -1.014 RESID 8 (N): CB 38.800 38.800 38.869 -0.069 RESID 8 (N): H 8.360 8.360 7.848 0.512 RESID 9 (A): N 124.400 124.400 119.446 4.954 RESID 9 (A): HA 4.350 4.350 4.220 0.130 RESID 9 (A): C 177.800 177.800 177.221 0.579 RESID 9 (A): CA 52.700 52.700 53.714 -1.014 RESID 9 (A): CB 18.900 18.900 18.250 0.650 RESID 9 (A): H 8.270 8.270 8.734 -0.464 RESID 10 (E): N 119.300 119.300 117.117 2.183 RESID 10 (E): HA 4.310 4.310 4.362 -0.052 RESID 10 (E): C 176.400 176.400 177.179 -0.779 RESID 10 (E): CA 56.900 56.900 57.747 -0.847 RESID 10 (E): CB 29.600 29.600 30.069 -0.469 RESID 10 (E): H 8.470 8.470 8.433 0.037 RESID 11 (D): N 120.600 120.600 118.812 1.788 RESID 11 (D): HA 4.610 4.610 4.622 -0.012 RESID 11 (D): C 176.100 176.100 175.502 0.598 RESID 11 (D): CA 54.300 54.300 54.061 0.239 RESID 11 (D): CB 40.800 40.800 41.477 -0.677 RESID 11 (D): H 8.200 8.200 8.260 -0.060 RESID 12 (A): N 123.800 123.800 121.274 2.526 RESID 12 (A): HA 4.090 4.090 3.728 0.362 RESID 12 (A): C 177.800 177.800 176.383 1.417 RESID 12 (A): CA 52.500 52.500 53.061 -0.561 RESID 12 (A): CB 18.800 18.800 17.748 1.052 RESID 12 (A): H 8.070 8.070 8.321 -0.251 RESID 13 (Q): N 118.500 118.500 117.821 0.679 RESID 13 (Q): HA 4.270 4.270 4.312 -0.042 RESID 13 (Q): C 175.700 175.700 175.968 -0.268 RESID 13 (Q): CA 55.900 55.900 56.060 -0.160 RESID 13 (Q): CB 29.100 29.100 29.615 -0.515 RESID 13 (Q): H 8.230 8.230 8.259 -0.029 RESID 14 (E): N 120.600 120.600 119.064 1.536 RESID 14 (E): HA 4.300 4.300 4.135 0.165 RESID 14 (E): C 175.800 175.800 176.117 -0.317 RESID 14 (E): CA 55.800 55.800 57.133 -1.333 RESID 14 (E): CB 29.900 29.900 29.313 0.587 RESID 14 (E): H 8.100 8.100 8.335 -0.235 RESID 15 (F): N 121.100 121.100 119.735 1.365 RESID 15 (F): HA 4.880 4.880 4.823 0.057 RESID 15 (F): C 176.900 176.900 176.722 0.178 RESID 15 (F): CA 55.300 55.300 55.690 -0.390 RESID 15 (F): CB 39.300 39.300 40.472 -1.172 RESID 15 (F): H 8.030 8.030 7.243 0.787 RESID 16 (S): N 119.400 119.400 117.329 2.071 RESID 16 (S): HA 4.850 4.850 4.392 0.458 RESID 16 (S): C 174.800 174.800 175.281 -0.481 RESID 16 (S): CA 57.000 57.000 58.137 -1.137 RESID 16 (S): CB 65.600 65.600 64.805 0.795 RESID 16 (S): H 9.530 9.530 9.190 0.340 RESID 17 (D): N 121.300 121.300 122.361 -1.061 RESID 17 (D): HA 4.550 4.550 4.492 0.058 RESID 17 (D): C 179.700 179.700 178.163 1.537 RESID 17 (D): CA 58.000 58.000 57.241 0.759 RESID 17 (D): CB 39.500 39.500 40.748 -1.248 RESID 17 (D): H 9.270 9.270 8.911 0.359 RESID 18 (V): N 120.600 120.600 119.709 0.891 RESID 18 (V): HA 3.680 3.680 3.817 -0.137 RESID 18 (V): C 176.900 176.900 176.765 0.135 RESID 18 (V): CA 66.500 66.500 65.096 1.404 RESID 18 (V): CB 31.900 31.900 31.852 0.048 RESID 18 (V): H 8.230 8.230 7.590 0.640 RESID 19 (E): N 121.000 121.000 120.535 0.465 RESID 19 (E): HA 3.740 3.740 4.006 -0.266 RESID 19 (E): C 178.600 178.600 178.775 -0.175 RESID 19 (E): CA 60.000 60.000 59.776 0.224 RESID 19 (E): CB 28.700 28.700 29.720 -1.020 RESID 19 (E): H 8.180 8.180 7.728 0.452 RESID 20 (R): N 118.100 118.100 118.547 -0.447 RESID 20 (R): HA 4.300 4.300 4.317 -0.017 RESID 20 (R): C 178.700 178.700 178.297 0.403 RESID 20 (R): CA 59.100 59.100 58.544 0.556 RESID 20 (R): CB 29.700 29.700 29.393 0.307 RESID 20 (R): H 8.920 8.920 8.778 0.142 RESID 21 (A): N 123.800 123.800 122.919 0.881 RESID 21 (A): HA 4.420 4.420 4.141 0.279 RESID 21 (A): C 179.300 179.300 179.353 -0.053 RESID 21 (A): CA 55.200 55.200 54.925 0.275 RESID 21 (A): CB 17.900 17.900 18.465 -0.565 RESID 21 (A): H 8.060 8.060 7.522 0.538 RESID 22 (I): N 118.200 118.200 119.090 -0.890 RESID 22 (I): HA 3.720 3.720 3.694 0.026 RESID 22 (I): C 177.500 177.500 178.109 -0.609 RESID 22 (I): CA 66.000 66.000 65.675 0.325 RESID 22 (I): CB 37.400 37.400 37.610 -0.210 RESID 22 (I): H 8.010 8.010 7.714 0.296 RESID 23 (E): N 120.100 120.100 120.075 0.025 RESID 23 (E): HA 3.960 3.960 4.083 -0.123 RESID 23 (E): C 178.000 178.000 179.289 -1.289 RESID 23 (E): CA 60.300 60.300 60.123 0.177 RESID 23 (E): CB 29.500 29.500 29.427 0.073 RESID 23 (E): H 8.450 8.450 7.727 0.723 RESID 24 (T): N 117.300 117.300 115.706 1.594 RESID 24 (T): HA 4.010 4.010 4.193 -0.183 RESID 24 (T): C 177.000 177.000 176.984 0.016 RESID 24 (T): CA 67.100 67.100 66.447 0.653 RESID 24 (T): CB 68.200 68.200 69.004 -0.804 RESID 24 (T): H 8.720 8.720 8.161 0.559 RESID 25 (L): N 123.400 123.400 120.721 2.679 RESID 25 (L): HA 4.280 4.280 4.468 -0.188 RESID 25 (L): C 178.200 178.200 178.101 0.099 RESID 25 (L): CA 59.300 59.300 57.921 1.379 RESID 25 (L): CB 41.700 41.700 41.926 -0.226 RESID 25 (L): H 8.150 8.150 7.799 0.351 RESID 26 (I): N 119.500 119.500 120.211 -0.711 RESID 26 (I): HA 4.000 4.000 4.028 -0.028 RESID 26 (I): C 177.900 177.900 178.285 -0.385 RESID 26 (I): CA 64.100 64.100 63.300 0.800 RESID 26 (I): CB 37.300 37.300 38.181 -0.881 RESID 26 (I): H 8.510 8.510 8.257 0.253 RESID 27 (K): N 120.500 120.500 120.236 0.264 RESID 27 (K): HA 4.150 4.150 4.275 -0.125 RESID 27 (K): C 179.600 179.600 178.874 0.726 RESID 27 (K): CA 60.100 60.100 58.915 1.185 RESID 27 (K): CB 32.000 32.000 31.331 0.669 RESID 27 (K): H 9.000 9.000 8.722 0.278 RESID 28 (N): N 117.300 117.300 117.646 -0.346 RESID 28 (N): HA 4.560 4.560 4.670 -0.110 RESID 28 (N): C 176.000 176.000 177.151 -1.151 RESID 28 (N): CA 57.700 57.700 56.265 1.435 RESID 28 (N): CB 40.300 40.300 38.664 1.636 RESID 28 (N): H 7.990 7.990 7.868 0.122 RESID 29 (F): N 119.100 119.100 121.633 -2.533 RESID 29 (F): HA 3.910 3.910 3.675 0.235 RESID 29 (F): C 176.200 176.200 177.464 -1.264 RESID 29 (F): CA 61.200 61.200 61.335 -0.135 RESID 29 (F): CB 38.600 38.600 38.600 0.000 RESID 29 (F): H 7.990 7.990 8.044 -0.054 RESID 30 (H): N 114.700 114.700 118.609 -3.909 RESID 30 (H): HA 4.320 4.320 4.354 -0.034 RESID 30 (H): C 177.400 177.400 178.173 -0.773 RESID 30 (H): CA 58.500 58.500 59.513 -1.013 RESID 30 (H): CB 29.600 29.600 29.389 0.211 RESID 30 (H): H 8.180 8.180 7.686 0.494 RESID 31 (Q): N 118.500 118.500 118.991 -0.491 RESID 31 (Q): HA 4.080 4.080 4.067 0.013 RESID 31 (Q): C 176.600 176.600 177.301 -0.701 RESID 31 (Q): CA 57.800 57.800 58.703 -0.903 RESID 31 (Q): CB 28.400 28.400 28.680 -0.281 RESID 31 (Q): H 8.280 8.280 8.035 0.245 RESID 32 (Y): N 115.700 115.700 115.538 0.162 RESID 32 (Y): HA 4.210 4.210 4.425 -0.215 RESID 32 (Y): C 174.800 174.800 176.303 -1.503 RESID 32 (Y): CA 59.700 59.700 58.912 0.788 RESID 32 (Y): CB 38.700 38.700 39.635 -0.935 RESID 32 (Y): H 7.410 7.410 7.518 -0.108 RESID 33 (S): N 114.000 114.000 114.904 -0.904 RESID 33 (S): HA 4.530 4.530 4.547 -0.017 RESID 33 (S): C 175.000 175.000 175.181 -0.181 RESID 33 (S): CA 57.200 57.200 57.440 -0.240 RESID 33 (S): CB 63.200 63.200 62.996 0.204 RESID 33 (S): H 7.260 7.260 7.537 -0.277 RESID 34 (V): N 126.600 126.600 117.547 9.053 RESID 34 (V): HA 4.010 4.010 3.843 0.167 RESID 34 (V): C 177.800 177.800 176.732 1.068 RESID 34 (V): CA 64.400 64.400 64.532 -0.132 RESID 34 (V): CB 32.100 32.100 31.345 0.755 RESID 34 (V): H 8.490 8.490 7.911 0.579 RESID 35 (E): N 122.100 122.100 119.697 2.403 RESID 35 (E): HA 4.250 4.250 4.430 -0.180 RESID 35 (E): C 177.800 177.800 176.993 0.807 RESID 35 (E): CA 57.500 57.500 56.544 0.957 RESID 35 (E): CB 29.800 29.800 29.244 0.556 RESID 35 (E): H 8.980 8.980 8.436 0.544 RESID 36 (G): N 108.500 108.500 107.873 0.627 RESID 36 (G): C 175.000 175.000 174.568 0.432 RESID 36 (G): CA 45.300 45.300 44.241 1.059 RESID 36 (G): H 8.490 8.490 7.996 0.494 RESID 37 (G): N 108.700 108.700 109.052 -0.352 RESID 37 (G): C 174.100 174.100 175.102 -1.002 RESID 37 (G): CA 45.800 45.800 45.541 0.259 RESID 37 (G): H 8.140 8.140 8.252 -0.112 RESID 38 (K): N 118.000 118.000 113.692 4.308 RESID 38 (K): HA 4.470 4.470 3.750 0.720 RESID 38 (K): C 176.000 176.000 175.441 0.559 RESID 38 (K): CA 56.100 56.100 57.724 -1.624 RESID 38 (K): CB 32.700 32.700 30.476 2.224 RESID 38 (K): H 8.050 8.050 8.159 -0.109 RESID 39 (E): N 118.100 118.100 113.794 4.306 RESID 39 (E): HA 4.560 4.560 4.662 -0.102 RESID 39 (E): C 175.600 175.600 175.050 0.550 RESID 39 (E): CA 56.800 56.800 56.549 0.251 RESID 39 (E): CB 30.200 30.200 32.889 -2.689 RESID 39 (E): H 8.630 8.630 7.862 0.768 RESID 40 (T): N 108.100 108.100 108.699 -0.599 RESID 40 (T): HA 5.160 5.160 4.796 0.364 RESID 40 (T): C 173.400 173.400 173.082 0.318 RESID 40 (T): CA 59.300 59.300 60.514 -1.214 RESID 40 (T): CB 72.100 72.100 71.179 0.921 RESID 40 (T): H 7.490 7.490 7.219 0.271 RESID 41 (L): N 120.700 120.700 122.735 -2.035 RESID 41 (L): HA 5.040 5.040 4.675 0.365 RESID 41 (L): C 177.000 177.000 176.089 0.911 RESID 41 (L): CA 53.300 53.300 54.245 -0.945 RESID 41 (L): CB 45.300 45.300 44.360 0.940 RESID 41 (L): H 8.660 8.660 8.644 0.016 RESID 42 (T): N 113.500 113.500 108.926 4.574 RESID 42 (T): HA 5.000 5.000 4.838 0.162 RESID 42 (T): C 174.100 174.100 173.410 0.690 RESID 42 (T): CA 59.800 59.800 58.851 0.949 RESID 42 (T): CB 68.100 68.100 70.723 -2.623 RESID 42 (T): H 9.130 9.130 8.187 0.943 RESID 43 (P): HA 4.150 4.150 4.174 -0.024 RESID 43 (P): C 178.600 178.600 178.336 0.264 RESID 43 (P): CA 66.200 66.200 65.733 0.467 RESID 43 (P): CB 31.700 31.700 31.805 -0.105 RESID 44 (S): N 111.600 111.600 113.517 -1.917 RESID 44 (S): HA 4.170 4.170 4.228 -0.058 RESID 44 (S): C 176.200 176.200 176.432 -0.232 RESID 44 (S): CA 61.500 61.500 61.839 -0.339 RESID 44 (S): CB 62.200 62.200 63.077 -0.877 RESID 44 (S): H 8.090 8.090 7.931 0.159 RESID 45 (E): N 123.900 123.900 121.396 2.504 RESID 45 (E): HA 4.260 4.260 4.234 0.026 RESID 45 (E): C 179.000 179.000 178.407 0.593 RESID 45 (E): CA 59.100 59.100 58.359 0.741 RESID 45 (E): CB 29.700 29.700 29.094 0.606 RESID 45 (E): H 7.700 7.700 7.810 -0.110 RESID 46 (L): N 118.900 118.900 122.754 -3.854 RESID 46 (L): HA 4.080 4.080 4.076 0.004 RESID 46 (L): C 177.600 177.600 178.409 -0.809 RESID 46 (L): CA 57.300 57.300 58.044 -0.744 RESID 46 (L): CB 40.900 40.900 42.119 -1.219 RESID 46 (L): H 8.400 8.400 7.874 0.526 RESID 47 (R): N 119.300 119.300 116.194 3.106 RESID 47 (R): HA 3.770 3.770 4.034 -0.264 RESID 47 (R): C 178.900 178.900 178.612 0.288 RESID 47 (R): CA 60.000 60.000 58.764 1.236 RESID 47 (R): CB 29.000 29.000 29.369 -0.369 RESID 47 (R): H 8.260 8.260 8.010 0.250 RESID 48 (D): N 122.300 122.300 121.012 1.288 RESID 48 (D): HA 4.430 4.430 4.555 -0.125 RESID 48 (D): C 176.700 176.700 178.079 -1.379 RESID 48 (D): CA 57.500 57.500 57.350 0.150 RESID 48 (D): CB 39.400 39.400 41.645 -2.244 RESID 48 (D): H 8.160 8.160 7.814 0.346 RESID 49 (L): N 122.600 122.600 119.311 3.289 RESID 49 (L): HA 3.170 3.170 4.010 -0.840 RESID 49 (L): C 179.100 179.100 178.413 0.687 RESID 49 (L): CA 59.000 59.000 57.545 1.455 RESID 49 (L): CB 41.300 41.300 41.283 0.017 RESID 49 (L): H 7.980 7.980 8.073 -0.093 RESID 50 (V): N 118.200 118.200 120.176 -1.976 RESID 50 (V): HA 3.550 3.550 3.635 -0.085 RESID 50 (V): C 178.800 178.800 178.217 0.583 RESID 50 (V): CA 66.400 66.400 66.818 -0.418 RESID 50 (V): CB 31.500 31.500 31.243 0.257 RESID 50 (V): H 8.390 8.390 7.879 0.511 RESID 51 (T): N 115.000 115.000 112.769 2.231 RESID 51 (T): HA 3.990 3.990 4.085 -0.095 RESID 51 (T): C 176.000 176.000 175.990 0.010 RESID 51 (T): CA 65.800 65.800 65.006 0.794 RESID 51 (T): CB 68.900 68.900 68.856 0.044 RESID 51 (T): H 8.480 8.480 7.791 0.689 RESID 52 (Q): N 116.400 116.400 119.139 -2.739 RESID 52 (Q): HA 4.250 4.250 4.254 -0.004 RESID 52 (Q): C 178.300 178.300 177.880 0.420 RESID 52 (Q): CA 57.800 57.800 58.218 -0.418 RESID 52 (Q): CB 28.500 28.500 29.334 -0.834 RESID 52 (Q): H 8.180 8.180 7.955 0.225 RESID 53 (Q): N 112.100 112.100 114.479 -2.379 RESID 53 (Q): HA 4.850 4.850 4.559 0.291 RESID 53 (Q): C 176.900 176.900 176.438 0.462 RESID 53 (Q): CA 55.000 55.000 56.311 -1.311 RESID 53 (Q): CB 28.400 28.400 31.172 -2.772 RESID 53 (Q): H 8.490 8.490 8.030 0.460 RESID 54 (L): N 119.800 119.800 120.460 -0.660 RESID 54 (L): HA 5.250 5.250 4.932 0.318 RESID 54 (L): C 176.900 176.900 174.705 2.195 RESID 54 (L): CA 53.900 53.900 52.536 1.364 RESID 54 (L): CB 42.100 42.100 42.009 0.091 RESID 54 (L): H 7.920 7.920 7.555 0.365 RESID 55 (P): HA 4.470 4.470 4.476 -0.006 RESID 55 (P): C 178.300 178.300 177.331 0.969 RESID 55 (P): CA 65.300 65.300 64.043 1.257 RESID 55 (P): CB 30.700 30.700 31.737 -1.037 RESID 56 (H): N 116.500 116.500 116.704 -0.204 RESID 56 (H): HA 4.590 4.590 4.488 0.102 RESID 56 (H): C 176.300 176.300 176.333 -0.033 RESID 56 (H): CA 57.800 57.800 58.051 -0.251 RESID 56 (H): CB 28.300 28.300 29.237 -0.937 RESID 56 (H): H 9.770 9.770 8.245 1.525 RESID 57 (L): N 116.600 116.600 120.024 -3.424 RESID 57 (L): HA 4.330 4.330 4.268 0.062 RESID 57 (L): C 176.400 176.400 175.860 0.540 RESID 57 (L): CA 55.400 55.400 56.106 -0.706 RESID 57 (L): CB 42.500 42.500 42.531 -0.031 RESID 57 (L): H 7.830 7.830 7.946 -0.116 RESID 58 (M): N 118.000 118.000 115.147 2.853 RESID 58 (M): HA 4.540 4.540 4.869 -0.329 RESID 58 (M): C 171.600 171.600 173.166 -1.566 RESID 58 (M): CA 53.500 53.500 53.308 0.192 RESID 58 (M): CB 32.700 32.700 35.051 -2.351 RESID 58 (M): H 7.970 7.970 7.711 0.259 RESID 59 (P): HA 4.450 4.450 4.799 -0.349 RESID 59 (P): C 177.400 177.400 176.513 0.887 RESID 59 (P): CA 63.100 63.100 62.068 1.032 RESID 59 (P): CB 31.900 31.900 33.036 -1.136 RESID 60 (S): N 114.900 114.900 116.465 -1.565 RESID 60 (S): HA 4.340 4.340 4.344 -0.004 RESID 60 (S): C 174.700 174.700 175.998 -1.298 RESID 60 (S): CA 59.100 59.100 59.413 -0.312 RESID 60 (S): CB 63.200 63.200 63.809 -0.609 RESID 60 (S): H 8.360 8.360 8.459 -0.099 RESID 61 (N): N 120.800 120.800 116.032 4.768 RESID 61 (N): HA 4.810 4.810 4.423 0.387 RESID 61 (N): C 175.500 175.500 174.316 1.184 RESID 61 (N): CA 53.000 53.000 55.633 -2.633 RESID 61 (N): CB 37.900 37.900 37.367 0.533 RESID 61 (N): H 7.990 7.990 8.946 -0.956 RESID 62 (C): N 117.800 117.800 116.766 1.034 RESID 62 (C): HA 4.590 4.590 4.637 -0.047 RESID 62 (C): C 175.300 175.300 175.711 -0.411 RESID 62 (C): CA 59.200 59.200 60.103 -0.903 RESID 62 (C): CB 27.400 27.400 29.383 -1.983 RESID 62 (C): H 8.260 8.260 7.743 0.517 RESID 63 (G): N 111.300 111.300 109.020 2.280 RESID 63 (G): C 175.600 175.600 175.140 0.460 RESID 63 (G): CA 46.300 46.300 47.505 -1.205 RESID 63 (G): H 8.520 8.520 8.801 -0.281 RESID 64 (L): N 122.400 122.400 116.440 5.960 RESID 64 (L): HA 4.050 4.050 4.756 -0.706 RESID 64 (L): C 177.900 177.900 177.371 0.529 RESID 64 (L): CA 57.600 57.600 55.363 2.237 RESID 64 (L): CB 42.000 42.000 41.850 0.150 RESID 64 (L): H 7.910 7.910 7.340 0.570 RESID 65 (E): N 117.900 117.900 118.728 -0.828 RESID 65 (E): HA 3.910 3.910 4.129 -0.219 RESID 65 (E): C 179.100 179.100 178.132 0.968 RESID 65 (E): CA 60.000 60.000 58.130 1.871 RESID 65 (E): CB 28.400 28.400 29.815 -1.415 RESID 65 (E): H 8.660 8.660 7.822 0.838 RESID 66 (E): N 120.000 120.000 120.513 -0.513 RESID 66 (E): HA 4.120 4.120 3.997 0.123 RESID 66 (E): C 178.200 178.200 178.490 -0.290 RESID 66 (E): CA 59.100 59.100 59.433 -0.333 RESID 66 (E): CB 29.100 29.100 29.008 0.092 RESID 66 (E): H 8.220 8.220 8.404 -0.184 RESID 67 (K): N 119.300 119.300 116.907 2.393 RESID 67 (K): HA 4.140 4.140 4.162 -0.022 RESID 67 (K): C 179.400 179.400 177.730 1.670 RESID 67 (K): CA 58.900 58.900 57.331 1.569 RESID 67 (K): CB 32.100 32.100 31.632 0.468 RESID 67 (K): H 7.780 7.780 8.487 -0.707 RESID 68 (I): N 118.400 118.400 118.632 -0.232 RESID 68 (I): HA 3.720 3.720 3.974 -0.254 RESID 68 (I): C 177.800 177.800 177.021 0.779 RESID 68 (I): CA 64.500 64.500 63.120 1.380 RESID 68 (I): CB 37.300 37.300 38.580 -1.280 RESID 68 (I): H 8.230 8.230 7.599 0.631 RESID 69 (A): N 122.900 122.900 122.196 0.704 RESID 69 (A): HA 4.220 4.220 4.090 0.130 RESID 69 (A): C 179.600 179.600 179.268 0.332 RESID 69 (A): CA 54.400 54.400 55.002 -0.602 RESID 69 (A): CB 17.900 17.900 18.278 -0.378 RESID 69 (A): H 8.070 8.070 8.082 -0.012 RESID 70 (N): N 115.400 115.400 114.784 0.616 RESID 70 (N): HA 4.870 4.870 4.693 0.177 RESID 70 (N): C 176.500 176.500 176.390 0.110 RESID 70 (N): CA 54.300 54.300 54.267 0.034 RESID 70 (N): CB 38.700 38.700 39.458 -0.758 RESID 70 (N): H 7.880 7.880 8.166 -0.286 RESID 71 (L): N 120.600 120.600 116.487 4.113 RESID 71 (L): HA 4.330 4.330 4.738 -0.408 RESID 71 (L): C 178.300 178.300 178.682 -0.382 RESID 71 (L): CA 56.300 56.300 56.253 0.047 RESID 71 (L): CB 42.300 42.300 41.468 0.832 RESID 71 (L): H 7.820 7.820 7.281 0.539 RESID 72 (G): N 106.800 106.800 109.490 -2.690 RESID 72 (G): C 174.400 174.400 176.448 -2.048 RESID 72 (G): CA 45.700 45.700 47.162 -1.462 RESID 72 (G): H 8.240 8.240 7.899 0.341 RESID 73 (S): N 115.600 115.600 116.715 -1.115 RESID 73 (S): HA 4.570 4.570 4.344 0.226 RESID 73 (S): C 175.000 175.000 174.768 0.232 RESID 73 (S): CA 58.900 58.900 60.789 -1.889 RESID 73 (S): CB 63.600 63.600 62.905 0.695 RESID 73 (S): H 8.220 8.220 8.757 -0.537 RESID 74 (C): N 119.300 119.300 117.133 2.167 RESID 74 (C): HA 4.650 4.650 4.644 0.006 RESID 74 (C): C 174.500 174.500 174.394 0.106 RESID 74 (C): CA 58.700 58.700 58.752 -0.052 RESID 74 (C): CB 27.700 27.700 29.524 -1.824 RESID 74 (C): H 8.260 8.260 7.665 0.595 RESID 75 (N): N 120.000 120.000 120.919 -0.919 RESID 75 (N): HA 4.840 4.840 4.765 0.075 RESID 75 (N): C 174.700 174.700 175.157 -0.457 RESID 75 (N): CA 53.800 53.800 52.408 1.392 RESID 75 (N): CB 38.900 38.900 37.182 1.718 RESID 75 (N): H 8.430 8.430 8.013 0.417 RESID 76 (D): N 119.200 119.200 121.012 -1.812 RESID 76 (D): HA 4.670 4.670 4.615 0.055 RESID 76 (D): C 175.500 175.500 177.202 -1.702 RESID 76 (D): CA 54.400 54.400 56.624 -2.224 RESID 76 (D): CB 40.600 40.600 41.039 -0.440 RESID 76 (D): H 8.300 8.300 8.069 0.231 RESID 77 (S): N 112.800 112.800 114.574 -1.774 RESID 77 (S): HA 4.260 4.260 4.522 -0.262 RESID 77 (S): C 173.300 173.300 173.117 0.183 RESID 77 (S): CA 59.000 59.000 58.039 0.961 RESID 77 (S): CB 63.100 63.100 63.585 -0.485 RESID 77 (S): H 8.220 8.220 8.316 -0.096 RESID 78 (K): N 120.600 120.600 117.335 3.265 RESID 78 (K): HA 4.560 4.560 3.929 0.631 RESID 78 (K): C 175.300 175.300 175.815 -0.515 RESID 78 (K): CA 55.600 55.600 57.256 -1.656 RESID 78 (K): CB 33.300 33.300 31.207 2.093 RESID 78 (K): H 7.930 7.930 7.400 0.530 RESID 79 (L): N 123.700 123.700 120.573 3.127 RESID 79 (L): HA 4.780 4.780 4.378 0.402 RESID 79 (L): C 176.100 176.100 177.681 -1.581 RESID 79 (L): CA 54.200 54.200 55.325 -1.125 RESID 79 (L): CB 42.000 42.000 42.862 -0.862 RESID 79 (L): H 9.020 9.020 8.548 0.472 RESID 80 (E): N 121.200 121.200 117.412 3.788 RESID 80 (E): HA 4.900 4.900 5.230 -0.330 RESID 80 (E): C 177.100 177.100 176.353 0.747 RESID 80 (E): CA 55.200 55.200 54.634 0.566 RESID 80 (E): CB 31.600 31.600 31.209 0.391 RESID 80 (E): H 8.630 8.630 8.879 -0.249 RESID 81 (F): N 123.500 123.500 122.194 1.306 RESID 81 (F): HA 3.530 3.530 3.245 0.285 RESID 81 (F): C 177.000 177.000 177.012 -0.012 RESID 81 (F): CA 62.300 62.300 62.192 0.108 RESID 81 (F): CB 38.500 38.500 39.528 -1.028 RESID 81 (F): H 9.360 9.360 9.199 0.161 RESID 82 (R): N 116.500 116.500 119.271 -2.771 RESID 82 (R): HA 4.040 4.040 4.032 0.008 RESID 82 (R): C 178.000 178.000 178.281 -0.281 RESID 82 (R): CA 59.200 59.200 59.590 -0.390 RESID 82 (R): CB 29.200 29.200 30.234 -1.034 RESID 82 (R): H 8.940 8.940 8.309 0.631 RESID 83 (S): N 115.700 115.700 114.469 1.231 RESID 83 (S): HA 4.510 4.510 4.336 0.174 RESID 83 (S): C 175.800 175.800 176.438 -0.638 RESID 83 (S): CA 61.700 61.700 61.055 0.645 RESID 83 (S): CB 62.700 62.700 62.913 -0.213 RESID 83 (S): H 7.610 7.610 8.460 -0.850 RESID 84 (F): N 122.200 122.200 123.861 -1.661 RESID 84 (F): HA 4.220 4.220 4.292 -0.072 RESID 84 (F): C 175.000 175.000 176.320 -1.320 RESID 84 (F): CA 60.000 60.000 61.166 -1.166 RESID 84 (F): CB 39.200 39.200 39.330 -0.130 RESID 84 (F): H 7.490 7.490 8.129 -0.639 RESID 85 (W): N 120.700 120.700 120.599 0.101 RESID 85 (W): HA 3.760 3.760 3.976 -0.216 RESID 85 (W): CA 59.800 59.800 60.663 -0.863 RESID 85 (W): CB 29.200 29.200 29.482 -0.282 RESID 85 (W): H 8.770 8.770 8.181 0.589 RESID 86 (E): N 119.100 119.100 117.342 1.758 RESID 86 (E): HA 4.080 4.080 3.904 0.176 RESID 86 (E): C 179.100 179.100 179.041 0.059 RESID 86 (E): CA 59.300 59.300 59.254 0.046 RESID 86 (E): CB 29.500 29.500 29.127 0.373 RESID 86 (E): H 8.150 8.150 8.116 0.034 RESID 87 (L): N 120.800 120.800 119.930 0.870 RESID 87 (L): HA 4.050 4.050 4.068 -0.018 RESID 87 (L): C 178.900 178.900 178.213 0.687 RESID 87 (L): CA 57.900 57.900 56.476 1.424 RESID 87 (L): CB 41.300 41.300 42.188 -0.888 RESID 87 (L): H 7.600 7.600 7.449 0.151 RESID 88 (I): N 115.200 115.200 119.961 -4.761 RESID 88 (I): HA 3.580 3.580 3.280 0.300 RESID 88 (I): C 177.300 177.300 177.425 -0.125 RESID 88 (I): CA 63.000 63.000 65.225 -2.225 RESID 88 (I): CB 35.600 35.600 36.625 -1.025 RESID 88 (I): H 7.960 7.960 7.250 0.710 RESID 89 (G): N 108.100 108.100 106.367 1.733 RESID 89 (G): C 175.700 175.700 175.644 0.056 RESID 89 (G): CA 45.400 45.400 47.013 -1.613 RESID 89 (G): H 7.620 7.620 7.802 -0.182 RESID 90 (E): N 120.000 120.000 121.503 -1.503 RESID 90 (E): HA 3.960 3.960 4.113 -0.153 RESID 90 (E): C 179.100 179.100 178.060 1.040 RESID 90 (E): CA 58.200 58.200 57.730 0.470 RESID 90 (E): CB 28.800 28.800 29.349 -0.549 RESID 90 (E): H 7.410 7.410 7.461 -0.051 RESID 91 (A): N 122.400 122.400 122.171 0.229 RESID 91 (A): HA 4.020 4.020 3.996 0.024 RESID 91 (A): C 178.700 178.700 179.759 -1.059 RESID 91 (A): CA 54.000 54.000 54.763 -0.763 RESID 91 (A): CB 18.000 18.000 18.110 -0.110 RESID 91 (A): H 7.610 7.610 7.493 0.117 RESID 92 (A): N 118.000 118.000 119.035 -1.035 RESID 92 (A): HA 3.670 3.670 4.060 -0.390 RESID 92 (A): C 177.900 177.900 179.532 -1.632 RESID 92 (A): CA 53.900 53.900 54.417 -0.517 RESID 92 (A): CB 17.900 17.900 18.424 -0.524 RESID 92 (A): H 7.740 7.740 7.986 -0.246 RESID 93 (K): N 114.600 114.600 116.995 -2.395 RESID 93 (K): HA 3.770 3.770 4.091 -0.321 RESID 93 (K): C 177.000 177.000 177.574 -0.574 RESID 93 (K): CA 57.500 57.500 57.797 -0.297 RESID 93 (K): CB 31.800 31.800 31.620 0.180 RESID 93 (K): H 7.200 7.200 7.637 -0.437 RESID 94 (S): N 113.000 113.000 112.756 0.244 RESID 94 (S): HA 4.450 4.450 4.448 0.002 RESID 94 (S): C 174.500 174.500 174.095 0.405 RESID 94 (S): CA 58.800 58.800 58.470 0.330 RESID 94 (S): CB 63.900 63.900 64.748 -0.848 RESID 94 (S): H 7.530 7.530 7.712 -0.182 RESID 95 (V): N 122.100 122.100 120.968 1.132 RESID 95 (V): HA 3.940 3.940 4.205 -0.265 RESID 95 (V): C 175.400 175.400 174.068 1.332 RESID 95 (V): CA 63.200 63.200 62.066 1.134 RESID 95 (V): CB 31.500 31.500 32.613 -1.113 RESID 95 (V): H 7.440 7.440 7.524 -0.084 RESID 96 (K): N 126.300 126.300 127.084 -0.784 RESID 96 (K): HA 4.400 4.400 4.553 -0.153 RESID 96 (K): C 176.000 176.000 175.663 0.337 RESID 96 (K): CA 55.500 55.500 54.821 0.679 RESID 96 (K): CB 32.500 32.500 34.425 -1.925 RESID 96 (K): H 8.470 8.470 8.312 0.158 RESID 97 (L): N 123.400 123.400 123.452 -0.052 RESID 97 (L): HA 4.410 4.410 4.231 0.179 RESID 97 (L): C 176.700 176.700 177.021 -0.321 RESID 97 (L): CA 54.400 54.400 55.858 -1.458 RESID 97 (L): CB 42.300 42.300 42.469 -0.169 RESID 97 (L): H 8.140 8.140 8.297 -0.157 RESID 98 (E): N 121.400 121.400 124.270 -2.870 RESID 98 (E): HA 4.340 4.340 4.363 -0.023 RESID 98 (E): C 175.900 175.900 176.204 -0.304 RESID 98 (E): CA 56.200 56.200 56.050 0.150 RESID 98 (E): CB 30.100 30.100 29.660 0.440 RESID 98 (E): H 8.320 8.320 8.539 -0.219 RESID 99 (R): N 122.800 122.800 121.672 1.128 RESID 99 (R): HA 4.810 4.810 4.493 0.317 RESID 99 (R): C 173.900 173.900 174.594 -0.694 RESID 99 (R): CA 53.600 53.600 54.796 -1.196 RESID 99 (R): CB 29.900 29.900 30.008 -0.108 RESID 99 (R): H 8.280 8.280 8.050 0.230 RESID 100 (P): HA 4.520 4.520 4.609 -0.089 RESID 100 (P): C 176.700 176.700 175.432 1.268 RESID 100 (P): CA 62.800 62.800 62.912 -0.112 RESID 100 (P): CB 31.700 31.700 32.446 -0.746 RESID 101 (V): N 120.500 120.500 120.409 0.091 RESID 101 (V): HA 4.130 4.130 4.311 -0.181 RESID 101 (V): C 176.000 176.000 174.615 1.385 RESID 101 (V): CA 62.100 62.100 61.294 0.806 RESID 101 (V): CB 32.200 32.200 34.900 -2.700 RESID 101 (V): H 8.230 8.230 8.083 0.147 RESID 102 (R): N 124.600 124.600 124.863 -0.263 RESID 102 (R): HA 4.420 4.420 4.646 -0.226 RESID 102 (R): C 176.400 176.400 175.852 0.548 RESID 102 (R): CA 55.900 55.900 55.911 -0.011 RESID 102 (R): CB 30.700 30.700 29.996 0.704 RESID 102 (R): H 8.390 8.390 8.708 -0.318 RESID 103 (G): N 110.400 110.400 112.570 -2.170 RESID 103 (G): C 172.900 172.900 174.248 -1.348 RESID 103 (G): CA 45.000 45.000 44.229 0.771 RESID 103 (G): H 8.400 8.400 8.557 -0.157 N HA C CA CB H RESID 6 (S): -0.706 -0.044 -1.191 0.009 -0.492 -0.073 RESID 7 (A): -0.197 0.100 -0.653 -0.203 -0.200 -0.252 RESID 8 (N): 0.935 0.314 -0.572 -1.014 -0.069 0.512 RESID 9 (A): 4.954 0.130 0.579 -1.014 0.650 -0.464 RESID 10 (E): 2.183 -0.052 -0.779 -0.847 -0.469 0.037 RESID 11 (D): 1.788 -0.012 0.598 0.239 -0.677 -0.060 RESID 12 (A): 2.526 0.362 1.417 -0.561 1.052 -0.251 RESID 13 (Q): 0.679 -0.042 -0.268 -0.160 -0.515 -0.029 RESID 14 (E): 1.536 0.165 -0.317 -1.333 0.587 -0.235 RESID 15 (F): 1.365 0.057 0.178 -0.390 -1.172 0.787 RESID 16 (S): 2.071 0.458 -0.481 -1.137 0.795 0.340 RESID 17 (D): -1.061 0.058 1.537 0.759 -1.248 0.359 RESID 18 (V): 0.891 -0.137 0.135 1.404 0.048 0.640 RESID 19 (E): 0.465 -0.266 -0.175 0.224 -1.020 0.452 RESID 20 (R): -0.447 -0.017 0.403 0.556 0.307 0.142 RESID 21 (A): 0.881 0.279 -0.053 0.275 -0.565 0.538 RESID 22 (I): -0.890 0.026 -0.609 0.325 -0.210 0.296 RESID 23 (E): 0.025 -0.123 -1.289 0.177 0.073 0.723 RESID 24 (T): 1.594 -0.183 0.016 0.653 -0.804 0.559 RESID 25 (L): 2.679 -0.188 0.099 1.379 -0.226 0.351 RESID 26 (I): -0.711 -0.028 -0.385 0.800 -0.881 0.253 RESID 27 (K): 0.264 -0.125 0.726 1.185 0.669 0.278 RESID 28 (N): -0.346 -0.110 -1.151 1.435 1.636 0.122 RESID 29 (F): -2.533 0.235 -1.264 -0.135 0.000 -0.054 RESID 30 (H): -3.909 -0.034 -0.773 -1.013 0.211 0.494 RESID 31 (Q): -0.491 0.013 -0.701 -0.903 -0.281 0.245 RESID 32 (Y): 0.162 -0.215 -1.503 0.788 -0.935 -0.108 RESID 33 (S): -0.904 -0.017 -0.181 -0.240 0.204 -0.277 RESID 34 (V): 9.053 0.167 1.068 -0.132 0.755 0.579 RESID 35 (E): 2.403 -0.180 0.807 0.957 0.556 0.544 RESID 36 (G): 0.627 ----- 0.432 1.059 ----- 0.494 RESID 37 (G): -0.352 ----- -1.002 0.259 ----- -0.112 RESID 38 (K): 4.308 0.720 0.559 -1.624 2.224 -0.109 RESID 39 (E): 4.306 -0.102 0.550 0.251 -2.689 0.768 RESID 40 (T): -0.599 0.364 0.318 -1.214 0.921 0.271 RESID 41 (L): -2.035 0.365 0.911 -0.945 0.940 0.016 RESID 42 (T): 4.574 0.162 0.690 0.949 -2.623 0.943 RESID 43 (P): ----- -0.024 0.264 0.467 -0.105 ----- RESID 44 (S): -1.917 -0.058 -0.232 -0.339 -0.877 0.159 RESID 45 (E): 2.504 0.026 0.593 0.741 0.606 -0.110 RESID 46 (L): -3.854 0.004 -0.809 -0.744 -1.219 0.526 RESID 47 (R): 3.106 -0.264 0.288 1.236 -0.369 0.250 RESID 48 (D): 1.288 -0.125 -1.379 0.150 -2.244 0.346 RESID 49 (L): 3.289 -0.840 0.687 1.455 0.017 -0.093 RESID 50 (V): -1.976 -0.085 0.583 -0.418 0.257 0.511 RESID 51 (T): 2.231 -0.095 0.010 0.794 0.044 0.689 RESID 52 (Q): -2.739 -0.004 0.420 -0.418 -0.834 0.225 RESID 53 (Q): -2.379 0.291 0.462 -1.311 -2.772 0.460 RESID 54 (L): -0.660 0.318 2.195 1.364 0.091 0.365 RESID 55 (P): ----- -0.006 0.969 1.257 -1.037 ----- RESID 56 (H): -0.204 0.102 -0.033 -0.251 -0.937 1.525 RESID 57 (L): -3.424 0.062 0.540 -0.706 -0.031 -0.116 RESID 58 (M): 2.853 -0.329 -1.566 0.192 -2.351 0.259 RESID 59 (P): ----- -0.349 0.887 1.032 -1.136 ----- RESID 60 (S): -1.565 -0.004 -1.298 -0.312 -0.609 -0.099 RESID 61 (N): 4.768 0.387 1.184 -2.633 0.533 -0.956 RESID 62 (C): 1.034 -0.047 -0.411 -0.903 -1.983 0.517 RESID 63 (G): 2.280 ----- 0.460 -1.205 ----- -0.281 RESID 64 (L): 5.960 -0.706 0.529 2.237 0.150 0.570 RESID 65 (E): -0.828 -0.219 0.968 1.871 -1.415 0.838 RESID 66 (E): -0.513 0.123 -0.290 -0.333 0.092 -0.184 RESID 67 (K): 2.393 -0.022 1.670 1.569 0.468 -0.707 RESID 68 (I): -0.232 -0.254 0.779 1.380 -1.280 0.631 RESID 69 (A): 0.704 0.130 0.332 -0.602 -0.378 -0.012 RESID 70 (N): 0.616 0.177 0.110 0.034 -0.758 -0.286 RESID 71 (L): 4.113 -0.408 -0.382 0.047 0.832 0.539 RESID 72 (G): -2.690 ----- -2.048 -1.462 ----- 0.341 RESID 73 (S): -1.115 0.226 0.232 -1.889 0.695 -0.537 RESID 74 (C): 2.167 0.006 0.106 -0.052 -1.824 0.595 RESID 75 (N): -0.919 0.075 -0.457 1.392 1.718 0.417 RESID 76 (D): -1.812 0.055 -1.702 -2.224 -0.440 0.231 RESID 77 (S): -1.774 -0.262 0.183 0.961 -0.485 -0.096 RESID 78 (K): 3.265 0.631 -0.515 -1.656 2.093 0.530 RESID 79 (L): 3.127 0.402 -1.581 -1.125 -0.862 0.472 RESID 80 (E): 3.788 -0.330 0.747 0.566 0.391 -0.249 RESID 81 (F): 1.306 0.285 -0.012 0.108 -1.028 0.161 RESID 82 (R): -2.771 0.008 -0.281 -0.390 -1.034 0.631 RESID 83 (S): 1.231 0.174 -0.638 0.645 -0.213 -0.850 RESID 84 (F): -1.661 -0.072 -1.320 -1.166 -0.130 -0.639 RESID 85 (W): 0.101 -0.216 ----- -0.863 -0.282 0.589 RESID 86 (E): 1.758 0.176 0.059 0.046 0.373 0.034 RESID 87 (L): 0.870 -0.018 0.687 1.424 -0.888 0.151 RESID 88 (I): -4.761 0.300 -0.125 -2.225 -1.025 0.710 RESID 89 (G): 1.733 ----- 0.056 -1.613 ----- -0.182 RESID 90 (E): -1.503 -0.153 1.040 0.470 -0.549 -0.051 RESID 91 (A): 0.229 0.024 -1.059 -0.763 -0.110 0.117 RESID 92 (A): -1.035 -0.390 -1.632 -0.517 -0.524 -0.246 RESID 93 (K): -2.395 -0.321 -0.574 -0.297 0.180 -0.437 RESID 94 (S): 0.244 0.002 0.405 0.330 -0.848 -0.182 RESID 95 (V): 1.132 -0.265 1.332 1.134 -1.113 -0.084 RESID 96 (K): -0.784 -0.153 0.337 0.679 -1.925 0.158 RESID 97 (L): -0.052 0.179 -0.321 -1.458 -0.169 -0.157 RESID 98 (E): -2.870 -0.023 -0.304 0.150 0.440 -0.219 RESID 99 (R): 1.128 0.317 -0.694 -1.196 -0.108 0.230 RESID 100 (P): ----- -0.089 1.268 -0.112 -0.746 ----- RESID 101 (V): 0.091 -0.181 1.385 0.806 -2.700 0.147 RESID 102 (R): -0.263 -0.226 0.548 -0.011 0.704 -0.318 RESID 103 (G): -2.170 ----- -1.348 0.771 ----- -0.157 DATA CS_STAT_INFO N RMS: 2.390 ppm Count: 95 Average Difference: -0.488 +/- 2.352 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 95 Average Difference: 0.022 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 98 Average Difference: 0.035 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 99 Average Difference: 0.032 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.047 ppm Count: 93 Average Difference: 0.335 +/- 0.997 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 95 Average Difference: -0.165 +/- 0.416 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 119.632 4.468 RESID 5 (R): HA 4.050 4.050 4.348 -0.298 RESID 5 (R): C 173.800 173.800 176.505 -2.705 RESID 5 (R): CA 56.000 56.000 56.298 -0.298 RESID 5 (R): CB 30.700 30.700 30.945 -0.245 RESID 5 (R): H 8.570 8.570 8.067 0.503 RESID 6 (S): N 117.500 117.500 118.403 -0.903 RESID 6 (S): HA 4.510 4.510 4.325 0.185 RESID 6 (S): C 174.100 174.100 174.716 -0.616 RESID 6 (S): CA 58.000 58.000 58.158 -0.158 RESID 6 (S): CB 63.700 63.700 63.988 -0.288 RESID 6 (S): H 8.370 8.370 8.421 -0.051 RESID 7 (A): N 125.900 125.900 125.977 -0.077 RESID 7 (A): HA 4.400 4.400 4.240 0.160 RESID 7 (A): C 177.200 177.200 176.783 0.417 RESID 7 (A): CA 52.600 52.600 52.637 -0.037 RESID 7 (A): CB 19.000 19.000 18.761 0.239 RESID 7 (A): H 8.410 8.410 8.489 -0.079 RESID 8 (N): N 117.400 117.400 121.991 -4.591 RESID 8 (N): HA 4.770 4.770 4.650 0.120 RESID 8 (N): C 174.900 174.900 174.682 0.218 RESID 8 (N): CA 52.900 52.900 54.008 -1.108 RESID 8 (N): CB 38.800 38.800 39.449 -0.649 RESID 8 (N): H 8.360 8.360 8.634 -0.274 RESID 9 (A): N 124.400 124.400 122.893 1.507 RESID 9 (A): HA 4.350 4.350 4.582 -0.232 RESID 9 (A): C 177.800 177.800 177.540 0.260 RESID 9 (A): CA 52.700 52.700 52.461 0.239 RESID 9 (A): CB 18.900 18.900 19.064 -0.164 RESID 9 (A): H 8.270 8.270 8.440 -0.170 RESID 10 (E): N 119.300 119.300 119.814 -0.514 RESID 10 (E): HA 4.310 4.310 4.072 0.238 RESID 10 (E): C 176.400 176.400 176.231 0.169 RESID 10 (E): CA 56.900 56.900 58.240 -1.341 RESID 10 (E): CB 29.600 29.600 29.701 -0.101 RESID 10 (E): H 8.470 8.470 8.675 -0.205 RESID 11 (D): N 120.600 120.600 117.634 2.966 RESID 11 (D): HA 4.610 4.610 4.590 0.020 RESID 11 (D): C 176.100 176.100 175.050 1.050 RESID 11 (D): CA 54.300 54.300 53.592 0.709 RESID 11 (D): CB 40.800 40.800 41.631 -0.831 RESID 11 (D): H 8.200 8.200 7.751 0.449 RESID 12 (A): N 123.800 123.800 122.403 1.397 RESID 12 (A): HA 4.090 4.090 3.792 0.298 RESID 12 (A): C 177.800 177.800 175.965 1.835 RESID 12 (A): CA 52.500 52.500 52.536 -0.036 RESID 12 (A): CB 18.800 18.800 17.801 0.999 RESID 12 (A): H 8.070 8.070 7.738 0.332 RESID 13 (Q): N 118.500 118.500 119.970 -1.470 RESID 13 (Q): HA 4.270 4.270 4.383 -0.113 RESID 13 (Q): C 175.700 175.700 176.561 -0.861 RESID 13 (Q): CA 55.900 55.900 55.935 -0.035 RESID 13 (Q): CB 29.100 29.100 30.134 -1.034 RESID 13 (Q): H 8.230 8.230 8.436 -0.206 RESID 14 (E): N 120.600 120.600 119.845 0.755 RESID 14 (E): HA 4.300 4.300 4.171 0.129 RESID 14 (E): C 175.800 175.800 176.757 -0.957 RESID 14 (E): CA 55.800 55.800 57.514 -1.714 RESID 14 (E): CB 29.900 29.900 29.981 -0.081 RESID 14 (E): H 8.100 8.100 8.398 -0.298 RESID 15 (F): N 121.100 121.100 117.950 3.150 RESID 15 (F): HA 4.880 4.880 4.721 0.159 RESID 15 (F): C 176.900 176.900 176.551 0.349 RESID 15 (F): CA 55.300 55.300 55.505 -0.205 RESID 15 (F): CB 39.300 39.300 39.508 -0.208 RESID 15 (F): H 8.030 8.030 7.489 0.541 RESID 16 (S): N 119.400 119.400 117.304 2.096 RESID 16 (S): HA 4.850 4.850 4.374 0.476 RESID 16 (S): C 174.800 174.800 175.498 -0.698 RESID 16 (S): CA 57.000 57.000 58.837 -1.837 RESID 16 (S): CB 65.600 65.600 64.172 1.428 RESID 16 (S): H 9.530 9.530 8.712 0.818 RESID 17 (D): N 121.300 121.300 122.559 -1.259 RESID 17 (D): HA 4.550 4.550 4.424 0.126 RESID 17 (D): C 179.700 179.700 178.600 1.100 RESID 17 (D): CA 58.000 58.000 57.932 0.068 RESID 17 (D): CB 39.500 39.500 40.381 -0.881 RESID 17 (D): H 9.270 9.270 8.923 0.347 RESID 18 (V): N 120.600 120.600 119.583 1.017 RESID 18 (V): HA 3.680 3.680 3.908 -0.228 RESID 18 (V): C 176.900 176.900 177.212 -0.312 RESID 18 (V): CA 66.500 66.500 65.105 1.395 RESID 18 (V): CB 31.900 31.900 31.930 -0.030 RESID 18 (V): H 8.230 8.230 7.895 0.335 RESID 19 (E): N 121.000 121.000 118.622 2.378 RESID 19 (E): HA 3.740 3.740 4.145 -0.405 RESID 19 (E): C 178.600 178.600 178.820 -0.220 RESID 19 (E): CA 60.000 60.000 59.161 0.839 RESID 19 (E): CB 28.700 28.700 29.448 -0.748 RESID 19 (E): H 8.180 8.180 7.671 0.509 RESID 20 (R): N 118.100 118.100 117.551 0.549 RESID 20 (R): HA 4.300 4.300 4.592 -0.292 RESID 20 (R): C 178.700 178.700 178.318 0.382 RESID 20 (R): CA 59.100 59.100 58.389 0.710 RESID 20 (R): CB 29.700 29.700 30.134 -0.434 RESID 20 (R): H 8.920 8.920 8.625 0.295 RESID 21 (A): N 123.800 123.800 124.552 -0.752 RESID 21 (A): HA 4.420 4.420 4.184 0.236 RESID 21 (A): C 179.300 179.300 179.217 0.083 RESID 21 (A): CA 55.200 55.200 55.072 0.128 RESID 21 (A): CB 17.900 17.900 18.409 -0.509 RESID 21 (A): H 8.060 8.060 7.848 0.212 RESID 22 (I): N 118.200 118.200 117.912 0.288 RESID 22 (I): HA 3.720 3.720 3.791 -0.071 RESID 22 (I): C 177.500 177.500 178.259 -0.759 RESID 22 (I): CA 66.000 66.000 65.458 0.542 RESID 22 (I): CB 37.400 37.400 37.750 -0.350 RESID 22 (I): H 8.010 8.010 7.629 0.381 RESID 23 (E): N 120.100 120.100 120.184 -0.084 RESID 23 (E): HA 3.960 3.960 4.100 -0.140 RESID 23 (E): C 178.000 178.000 178.898 -0.898 RESID 23 (E): CA 60.300 60.300 60.007 0.293 RESID 23 (E): CB 29.500 29.500 29.513 -0.013 RESID 23 (E): H 8.450 8.450 8.347 0.103 RESID 24 (T): N 117.300 117.300 116.277 1.023 RESID 24 (T): HA 4.010 4.010 4.097 -0.087 RESID 24 (T): C 177.000 177.000 176.841 0.159 RESID 24 (T): CA 67.100 67.100 67.371 -0.271 RESID 24 (T): CB 68.200 68.200 68.733 -0.533 RESID 24 (T): H 8.720 8.720 8.334 0.386 RESID 25 (L): N 123.400 123.400 118.332 5.068 RESID 25 (L): HA 4.280 4.280 4.540 -0.260 RESID 25 (L): C 178.200 178.200 178.480 -0.280 RESID 25 (L): CA 59.300 59.300 57.801 1.499 RESID 25 (L): CB 41.700 41.700 41.700 -0.000 RESID 25 (L): H 8.150 8.150 7.456 0.694 RESID 26 (I): N 119.500 119.500 121.521 -2.021 RESID 26 (I): HA 4.000 4.000 3.837 0.163 RESID 26 (I): C 177.900 177.900 178.573 -0.673 RESID 26 (I): CA 64.100 64.100 63.635 0.466 RESID 26 (I): CB 37.300 37.300 36.713 0.587 RESID 26 (I): H 8.510 8.510 7.910 0.600 RESID 27 (K): N 120.500 120.500 118.572 1.928 RESID 27 (K): HA 4.150 4.150 4.190 -0.040 RESID 27 (K): C 179.600 179.600 179.243 0.357 RESID 27 (K): CA 60.100 60.100 59.401 0.699 RESID 27 (K): CB 32.000 32.000 31.668 0.332 RESID 27 (K): H 9.000 9.000 8.776 0.224 RESID 28 (N): N 117.300 117.300 117.463 -0.163 RESID 28 (N): HA 4.560 4.560 4.635 -0.075 RESID 28 (N): C 176.000 176.000 177.484 -1.484 RESID 28 (N): CA 57.700 57.700 56.101 1.599 RESID 28 (N): CB 40.300 40.300 38.546 1.754 RESID 28 (N): H 7.990 7.990 7.664 0.326 RESID 29 (F): N 119.100 119.100 121.885 -2.785 RESID 29 (F): HA 3.910 3.910 3.310 0.600 RESID 29 (F): C 176.200 176.200 176.953 -0.753 RESID 29 (F): CA 61.200 61.200 61.392 -0.192 RESID 29 (F): CB 38.600 38.600 38.328 0.272 RESID 29 (F): H 7.990 7.990 7.795 0.195 RESID 30 (H): N 114.700 114.700 117.020 -2.320 RESID 30 (H): HA 4.320 4.320 3.936 0.384 RESID 30 (H): C 177.400 177.400 177.823 -0.423 RESID 30 (H): CA 58.500 58.500 59.637 -1.137 RESID 30 (H): CB 29.600 29.600 29.599 0.001 RESID 30 (H): H 8.180 8.180 7.514 0.666 RESID 31 (Q): N 118.500 118.500 117.766 0.734 RESID 31 (Q): HA 4.080 4.080 4.057 0.023 RESID 31 (Q): C 176.600 176.600 178.487 -1.887 RESID 31 (Q): CA 57.800 57.800 58.229 -0.429 RESID 31 (Q): CB 28.400 28.400 28.395 0.005 RESID 31 (Q): H 8.280 8.280 8.480 -0.200 RESID 32 (Y): N 115.700 115.700 118.895 -3.195 RESID 32 (Y): HA 4.210 4.210 4.321 -0.111 RESID 32 (Y): C 174.800 174.800 176.437 -1.637 RESID 32 (Y): CA 59.700 59.700 59.560 0.140 RESID 32 (Y): CB 38.700 38.700 39.162 -0.462 RESID 32 (Y): H 7.410 7.410 7.929 -0.519 RESID 33 (S): N 114.000 114.000 115.489 -1.489 RESID 33 (S): HA 4.530 4.530 4.369 0.161 RESID 33 (S): C 175.000 175.000 174.621 0.379 RESID 33 (S): CA 57.200 57.200 57.906 -0.706 RESID 33 (S): CB 63.200 63.200 61.277 1.923 RESID 33 (S): H 7.260 7.260 7.535 -0.275 RESID 34 (V): N 126.600 126.600 127.303 -0.703 RESID 34 (V): HA 4.010 4.010 3.895 0.115 RESID 34 (V): C 177.800 177.800 176.444 1.356 RESID 34 (V): CA 64.400 64.400 64.709 -0.309 RESID 34 (V): CB 32.100 32.100 32.139 -0.039 RESID 34 (V): H 8.490 8.490 8.465 0.025 RESID 35 (E): N 122.100 122.100 119.354 2.746 RESID 35 (E): HA 4.250 4.250 4.322 -0.072 RESID 35 (E): C 177.800 177.800 178.323 -0.523 RESID 35 (E): CA 57.500 57.500 57.199 0.301 RESID 35 (E): CB 29.800 29.800 30.979 -1.179 RESID 35 (E): H 8.980 8.980 8.542 0.438 RESID 36 (G): N 108.500 108.500 108.336 0.164 RESID 36 (G): C 175.000 175.000 174.495 0.505 RESID 36 (G): CA 45.300 45.300 45.687 -0.387 RESID 36 (G): H 8.490 8.490 8.197 0.293 RESID 37 (G): N 108.700 108.700 108.045 0.655 RESID 37 (G): C 174.100 174.100 175.036 -0.936 RESID 37 (G): CA 45.800 45.800 44.378 1.422 RESID 37 (G): H 8.140 8.140 7.641 0.499 RESID 38 (K): N 118.000 118.000 124.044 -6.044 RESID 38 (K): HA 4.470 4.470 3.976 0.494 RESID 38 (K): C 176.000 176.000 176.850 -0.850 RESID 38 (K): CA 56.100 56.100 58.016 -1.916 RESID 38 (K): CB 32.700 32.700 32.318 0.382 RESID 38 (K): H 8.050 8.050 8.706 -0.656 RESID 39 (E): N 118.100 118.100 115.826 2.274 RESID 39 (E): HA 4.560 4.560 4.725 -0.165 RESID 39 (E): C 175.600 175.600 176.657 -1.057 RESID 39 (E): CA 56.800 56.800 56.184 0.616 RESID 39 (E): CB 30.200 30.200 28.705 1.495 RESID 39 (E): H 8.630 8.630 8.507 0.123 RESID 40 (T): N 108.100 108.100 111.007 -2.907 RESID 40 (T): HA 5.160 5.160 4.912 0.248 RESID 40 (T): C 173.400 173.400 172.566 0.834 RESID 40 (T): CA 59.300 59.300 60.700 -1.400 RESID 40 (T): CB 72.100 72.100 71.892 0.208 RESID 40 (T): H 7.490 7.490 8.074 -0.584 RESID 41 (L): N 120.700 120.700 119.171 1.529 RESID 41 (L): HA 5.040 5.040 4.622 0.418 RESID 41 (L): C 177.000 177.000 175.206 1.794 RESID 41 (L): CA 53.300 53.300 53.718 -0.418 RESID 41 (L): CB 45.300 45.300 46.704 -1.404 RESID 41 (L): H 8.660 8.660 8.358 0.302 RESID 42 (T): N 113.500 113.500 109.438 4.062 RESID 42 (T): HA 5.000 5.000 4.974 0.026 RESID 42 (T): C 174.100 174.100 173.608 0.492 RESID 42 (T): CA 59.800 59.800 58.625 1.175 RESID 42 (T): CB 68.100 68.100 69.984 -1.884 RESID 42 (T): H 9.130 9.130 7.766 1.364 RESID 43 (P): HA 4.150 4.150 4.293 -0.143 RESID 43 (P): C 178.600 178.600 178.374 0.226 RESID 43 (P): CA 66.200 66.200 66.109 0.091 RESID 43 (P): CB 31.700 31.700 31.762 -0.062 RESID 44 (S): N 111.600 111.600 111.225 0.375 RESID 44 (S): HA 4.170 4.170 4.214 -0.044 RESID 44 (S): C 176.200 176.200 175.711 0.489 RESID 44 (S): CA 61.500 61.500 62.179 -0.679 RESID 44 (S): CB 62.200 62.200 62.858 -0.658 RESID 44 (S): H 8.090 8.090 8.777 -0.687 RESID 45 (E): N 123.900 123.900 120.305 3.595 RESID 45 (E): HA 4.260 4.260 4.364 -0.104 RESID 45 (E): C 179.000 179.000 178.023 0.977 RESID 45 (E): CA 59.100 59.100 57.535 1.565 RESID 45 (E): CB 29.700 29.700 29.878 -0.178 RESID 45 (E): H 7.700 7.700 7.692 0.008 RESID 46 (L): N 118.900 118.900 123.106 -4.206 RESID 46 (L): HA 4.080 4.080 4.062 0.018 RESID 46 (L): C 177.600 177.600 178.597 -0.997 RESID 46 (L): CA 57.300 57.300 58.118 -0.818 RESID 46 (L): CB 40.900 40.900 42.197 -1.297 RESID 46 (L): H 8.400 8.400 8.481 -0.081 RESID 47 (R): N 119.300 119.300 116.017 3.283 RESID 47 (R): HA 3.770 3.770 4.013 -0.243 RESID 47 (R): C 178.900 178.900 178.318 0.582 RESID 47 (R): CA 60.000 60.000 58.724 1.276 RESID 47 (R): CB 29.000 29.000 29.271 -0.271 RESID 47 (R): H 8.260 8.260 8.165 0.095 RESID 48 (D): N 122.300 122.300 120.352 1.948 RESID 48 (D): HA 4.430 4.430 4.526 -0.096 RESID 48 (D): C 176.700 176.700 178.080 -1.380 RESID 48 (D): CA 57.500 57.500 57.251 0.249 RESID 48 (D): CB 39.400 39.400 41.114 -1.714 RESID 48 (D): H 8.160 8.160 7.845 0.315 RESID 49 (L): N 122.600 122.600 119.259 3.341 RESID 49 (L): HA 3.170 3.170 4.102 -0.932 RESID 49 (L): C 179.100 179.100 178.193 0.907 RESID 49 (L): CA 59.000 59.000 57.571 1.429 RESID 49 (L): CB 41.300 41.300 41.392 -0.093 RESID 49 (L): H 7.980 7.980 7.646 0.334 RESID 50 (V): N 118.200 118.200 119.783 -1.583 RESID 50 (V): HA 3.550 3.550 3.650 -0.100 RESID 50 (V): C 178.800 178.800 178.304 0.496 RESID 50 (V): CA 66.400 66.400 66.910 -0.510 RESID 50 (V): CB 31.500 31.500 31.088 0.412 RESID 50 (V): H 8.390 8.390 7.997 0.393 RESID 51 (T): N 115.000 115.000 112.823 2.177 RESID 51 (T): HA 3.990 3.990 4.197 -0.207 RESID 51 (T): C 176.000 176.000 175.805 0.195 RESID 51 (T): CA 65.800 65.800 64.818 0.982 RESID 51 (T): CB 68.900 68.900 68.604 0.296 RESID 51 (T): H 8.480 8.480 7.573 0.907 RESID 52 (Q): N 116.400 116.400 119.128 -2.728 RESID 52 (Q): HA 4.250 4.250 4.428 -0.178 RESID 52 (Q): C 178.300 178.300 177.452 0.848 RESID 52 (Q): CA 57.800 57.800 57.607 0.193 RESID 52 (Q): CB 28.500 28.500 29.879 -1.379 RESID 52 (Q): H 8.180 8.180 7.680 0.500 RESID 53 (Q): N 112.100 112.100 116.036 -3.936 RESID 53 (Q): HA 4.850 4.850 4.567 0.283 RESID 53 (Q): C 176.900 176.900 176.787 0.113 RESID 53 (Q): CA 55.000 55.000 56.449 -1.449 RESID 53 (Q): CB 28.400 28.400 30.892 -2.492 RESID 53 (Q): H 8.490 8.490 8.206 0.284 RESID 54 (L): N 119.800 119.800 119.588 0.212 RESID 54 (L): HA 5.250 5.250 4.934 0.316 RESID 54 (L): C 176.900 176.900 174.620 2.280 RESID 54 (L): CA 53.900 53.900 52.811 1.089 RESID 54 (L): CB 42.100 42.100 41.298 0.802 RESID 54 (L): H 7.920 7.920 7.392 0.528 RESID 55 (P): HA 4.470 4.470 4.647 -0.177 RESID 55 (P): C 178.300 178.300 177.150 1.150 RESID 55 (P): CA 65.300 65.300 63.943 1.357 RESID 55 (P): CB 30.700 30.700 31.586 -0.886 RESID 56 (H): N 116.500 116.500 116.284 0.216 RESID 56 (H): HA 4.590 4.590 4.420 0.170 RESID 56 (H): C 176.300 176.300 176.452 -0.152 RESID 56 (H): CA 57.800 57.800 58.631 -0.831 RESID 56 (H): CB 28.300 28.300 29.367 -1.067 RESID 56 (H): H 9.770 9.770 8.351 1.419 RESID 57 (L): N 116.600 116.600 119.701 -3.101 RESID 57 (L): HA 4.330 4.330 4.325 0.005 RESID 57 (L): C 176.400 176.400 176.511 -0.111 RESID 57 (L): CA 55.400 55.400 55.920 -0.520 RESID 57 (L): CB 42.500 42.500 42.672 -0.172 RESID 57 (L): H 7.830 7.830 7.960 -0.130 RESID 58 (M): N 118.000 118.000 117.904 0.096 RESID 58 (M): HA 4.540 4.540 4.840 -0.300 RESID 58 (M): C 171.600 171.600 173.768 -2.168 RESID 58 (M): CA 53.500 53.500 52.597 0.903 RESID 58 (M): CB 32.700 32.700 33.484 -0.784 RESID 58 (M): H 7.970 7.970 7.673 0.297 RESID 59 (P): HA 4.450 4.450 4.514 -0.064 RESID 59 (P): C 177.400 177.400 178.470 -1.070 RESID 59 (P): CA 63.100 63.100 62.425 0.675 RESID 59 (P): CB 31.900 31.900 32.494 -0.594 RESID 60 (S): N 114.900 114.900 116.501 -1.601 RESID 60 (S): HA 4.340 4.340 4.024 0.316 RESID 60 (S): C 174.700 174.700 176.790 -2.090 RESID 60 (S): CA 59.100 59.100 62.144 -3.044 RESID 60 (S): CB 63.200 63.200 62.932 0.268 RESID 60 (S): H 8.360 8.360 8.748 -0.388 RESID 61 (N): N 120.800 120.800 120.432 0.368 RESID 61 (N): HA 4.810 4.810 4.566 0.244 RESID 61 (N): C 175.500 175.500 176.398 -0.898 RESID 61 (N): CA 53.000 53.000 54.907 -1.907 RESID 61 (N): CB 37.900 37.900 38.419 -0.519 RESID 61 (N): H 7.990 7.990 8.608 -0.618 RESID 62 (C): N 117.800 117.800 117.078 0.722 RESID 62 (C): HA 4.590 4.590 4.468 0.122 RESID 62 (C): C 175.300 175.300 175.094 0.206 RESID 62 (C): CA 59.200 59.200 60.098 -0.898 RESID 62 (C): CB 27.400 27.400 28.056 -0.656 RESID 62 (C): H 8.260 8.260 7.724 0.536 RESID 63 (G): N 111.300 111.300 109.899 1.401 RESID 63 (G): C 175.600 175.600 174.155 1.445 RESID 63 (G): CA 46.300 46.300 45.196 1.105 RESID 63 (G): H 8.520 8.520 7.560 0.960 RESID 64 (L): N 122.400 122.400 119.617 2.783 RESID 64 (L): HA 4.050 4.050 4.560 -0.510 RESID 64 (L): C 177.900 177.900 178.088 -0.188 RESID 64 (L): CA 57.600 57.600 55.061 2.539 RESID 64 (L): CB 42.000 42.000 41.886 0.114 RESID 64 (L): H 7.910 7.910 8.106 -0.196 RESID 65 (E): N 117.900 117.900 119.741 -1.841 RESID 65 (E): HA 3.910 3.910 3.963 -0.053 RESID 65 (E): C 179.100 179.100 177.352 1.748 RESID 65 (E): CA 60.000 60.000 58.161 1.839 RESID 65 (E): CB 28.400 28.400 28.370 0.030 RESID 65 (E): H 8.660 8.660 8.489 0.171 RESID 66 (E): N 120.000 120.000 120.461 -0.461 RESID 66 (E): HA 4.120 4.120 4.049 0.071 RESID 66 (E): C 178.200 178.200 178.445 -0.245 RESID 66 (E): CA 59.100 59.100 59.127 -0.027 RESID 66 (E): CB 29.100 29.100 29.198 -0.098 RESID 66 (E): H 8.220 8.220 8.795 -0.575 RESID 67 (K): N 119.300 119.300 117.151 2.149 RESID 67 (K): HA 4.140 4.140 4.080 0.060 RESID 67 (K): C 179.400 179.400 178.291 1.109 RESID 67 (K): CA 58.900 58.900 57.791 1.109 RESID 67 (K): CB 32.100 32.100 32.237 -0.137 RESID 67 (K): H 7.780 7.780 7.502 0.278 RESID 68 (I): N 118.400 118.400 118.932 -0.532 RESID 68 (I): HA 3.720 3.720 3.975 -0.255 RESID 68 (I): C 177.800 177.800 177.706 0.094 RESID 68 (I): CA 64.500 64.500 63.159 1.341 RESID 68 (I): CB 37.300 37.300 38.421 -1.121 RESID 68 (I): H 8.230 8.230 7.748 0.482 RESID 69 (A): N 122.900 122.900 123.089 -0.189 RESID 69 (A): HA 4.220 4.220 3.963 0.257 RESID 69 (A): C 179.600 179.600 178.627 0.973 RESID 69 (A): CA 54.400 54.400 55.069 -0.669 RESID 69 (A): CB 17.900 17.900 18.021 -0.121 RESID 69 (A): H 8.070 8.070 8.357 -0.287 RESID 70 (N): N 115.400 115.400 114.921 0.479 RESID 70 (N): HA 4.870 4.870 4.638 0.232 RESID 70 (N): C 176.500 176.500 176.843 -0.343 RESID 70 (N): CA 54.300 54.300 55.015 -0.715 RESID 70 (N): CB 38.700 38.700 39.188 -0.488 RESID 70 (N): H 7.880 7.880 7.820 0.060 RESID 71 (L): N 120.600 120.600 115.378 5.222 RESID 71 (L): HA 4.330 4.330 4.727 -0.397 RESID 71 (L): C 178.300 178.300 177.962 0.338 RESID 71 (L): CA 56.300 56.300 55.558 0.742 RESID 71 (L): CB 42.300 42.300 42.117 0.183 RESID 71 (L): H 7.820 7.820 7.766 0.054 RESID 72 (G): N 106.800 106.800 108.169 -1.369 RESID 72 (G): C 174.400 174.400 175.643 -1.243 RESID 72 (G): CA 45.700 45.700 45.842 -0.142 RESID 72 (G): H 8.240 8.240 8.024 0.216 RESID 73 (S): N 115.600 115.600 115.319 0.281 RESID 73 (S): HA 4.570 4.570 4.239 0.331 RESID 73 (S): C 175.000 175.000 175.336 -0.336 RESID 73 (S): CA 58.900 58.900 60.823 -1.923 RESID 73 (S): CB 63.600 63.600 63.494 0.106 RESID 73 (S): H 8.220 8.220 8.354 -0.134 RESID 74 (C): N 119.300 119.300 117.396 1.904 RESID 74 (C): HA 4.650 4.650 4.671 -0.021 RESID 74 (C): C 174.500 174.500 173.332 1.168 RESID 74 (C): CA 58.700 58.700 59.219 -0.519 RESID 74 (C): CB 27.700 27.700 29.953 -2.253 RESID 74 (C): H 8.260 8.260 8.449 -0.189 RESID 75 (N): N 120.000 120.000 119.534 0.466 RESID 75 (N): HA 4.840 4.840 4.886 -0.046 RESID 75 (N): C 174.700 174.700 174.177 0.523 RESID 75 (N): CA 53.800 53.800 53.222 0.578 RESID 75 (N): CB 38.900 38.900 40.208 -1.308 RESID 75 (N): H 8.430 8.430 8.193 0.237 RESID 76 (D): N 119.200 119.200 123.753 -4.553 RESID 76 (D): HA 4.670 4.670 4.781 -0.111 RESID 76 (D): C 175.500 175.500 176.439 -0.939 RESID 76 (D): CA 54.400 54.400 54.131 0.269 RESID 76 (D): CB 40.600 40.600 41.449 -0.849 RESID 76 (D): H 8.300 8.300 8.808 -0.508 RESID 77 (S): N 112.800 112.800 115.822 -3.022 RESID 77 (S): HA 4.260 4.260 4.666 -0.406 RESID 77 (S): C 173.300 173.300 174.082 -0.782 RESID 77 (S): CA 59.000 59.000 58.855 0.145 RESID 77 (S): CB 63.100 63.100 65.316 -2.216 RESID 77 (S): H 8.220 8.220 8.494 -0.274 RESID 78 (K): N 120.600 120.600 122.153 -1.553 RESID 78 (K): HA 4.560 4.560 4.628 -0.068 RESID 78 (K): C 175.300 175.300 175.272 0.028 RESID 78 (K): CA 55.600 55.600 55.398 0.202 RESID 78 (K): CB 33.300 33.300 32.608 0.692 RESID 78 (K): H 7.930 7.930 8.550 -0.620 RESID 79 (L): N 123.700 123.700 121.765 1.935 RESID 79 (L): HA 4.780 4.780 4.471 0.309 RESID 79 (L): C 176.100 176.100 177.038 -0.938 RESID 79 (L): CA 54.200 54.200 54.397 -0.197 RESID 79 (L): CB 42.000 42.000 43.335 -1.335 RESID 79 (L): H 9.020 9.020 8.144 0.876 RESID 80 (E): N 121.200 121.200 118.092 3.108 RESID 80 (E): HA 4.900 4.900 4.716 0.184 RESID 80 (E): C 177.100 177.100 176.626 0.474 RESID 80 (E): CA 55.200 55.200 54.639 0.561 RESID 80 (E): CB 31.600 31.600 32.883 -1.283 RESID 80 (E): H 8.630 8.630 8.160 0.470 RESID 81 (F): N 123.500 123.500 123.234 0.266 RESID 81 (F): HA 3.530 3.530 3.274 0.256 RESID 81 (F): C 177.000 177.000 176.318 0.682 RESID 81 (F): CA 62.300 62.300 61.848 0.452 RESID 81 (F): CB 38.500 38.500 39.177 -0.677 RESID 81 (F): H 9.360 9.360 8.745 0.615 RESID 82 (R): N 116.500 116.500 119.396 -2.896 RESID 82 (R): HA 4.040 4.040 3.984 0.056 RESID 82 (R): C 178.000 178.000 178.116 -0.116 RESID 82 (R): CA 59.200 59.200 59.475 -0.275 RESID 82 (R): CB 29.200 29.200 29.747 -0.547 RESID 82 (R): H 8.940 8.940 8.801 0.139 RESID 83 (S): N 115.700 115.700 114.490 1.210 RESID 83 (S): HA 4.510 4.510 4.262 0.248 RESID 83 (S): C 175.800 175.800 176.282 -0.482 RESID 83 (S): CA 61.700 61.700 61.784 -0.084 RESID 83 (S): CB 62.700 62.700 63.118 -0.418 RESID 83 (S): H 7.610 7.610 7.798 -0.188 RESID 84 (F): N 122.200 122.200 122.637 -0.437 RESID 84 (F): HA 4.220 4.220 4.293 -0.073 RESID 84 (F): C 175.000 175.000 176.564 -1.564 RESID 84 (F): CA 60.000 60.000 60.435 -0.435 RESID 84 (F): CB 39.200 39.200 39.437 -0.237 RESID 84 (F): H 7.490 7.490 7.431 0.059 RESID 85 (W): N 120.700 120.700 120.631 0.069 RESID 85 (W): HA 3.760 3.760 4.092 -0.332 RESID 85 (W): CA 59.800 59.800 60.584 -0.784 RESID 85 (W): CB 29.200 29.200 29.593 -0.393 RESID 85 (W): H 8.770 8.770 7.727 1.043 RESID 86 (E): N 119.100 119.100 117.507 1.593 RESID 86 (E): HA 4.080 4.080 3.877 0.203 RESID 86 (E): C 179.100 179.100 178.895 0.205 RESID 86 (E): CA 59.300 59.300 59.550 -0.250 RESID 86 (E): CB 29.500 29.500 29.204 0.296 RESID 86 (E): H 8.150 8.150 8.339 -0.189 RESID 87 (L): N 120.800 120.800 118.335 2.465 RESID 87 (L): HA 4.050 4.050 4.080 -0.030 RESID 87 (L): C 178.900 178.900 178.246 0.654 RESID 87 (L): CA 57.900 57.900 56.375 1.525 RESID 87 (L): CB 41.300 41.300 41.857 -0.557 RESID 87 (L): H 7.600 7.600 7.419 0.181 RESID 88 (I): N 115.200 115.200 120.782 -5.582 RESID 88 (I): HA 3.580 3.580 3.482 0.098 RESID 88 (I): C 177.300 177.300 177.415 -0.115 RESID 88 (I): CA 63.000 63.000 64.904 -1.904 RESID 88 (I): CB 35.600 35.600 37.139 -1.539 RESID 88 (I): H 7.960 7.960 7.339 0.621 RESID 89 (G): N 108.100 108.100 107.281 0.819 RESID 89 (G): C 175.700 175.700 175.015 0.685 RESID 89 (G): CA 45.400 45.400 46.832 -1.432 RESID 89 (G): H 7.620 7.620 7.958 -0.338 RESID 90 (E): N 120.000 120.000 120.565 -0.565 RESID 90 (E): HA 3.960 3.960 4.139 -0.179 RESID 90 (E): C 179.100 179.100 178.782 0.318 RESID 90 (E): CA 58.200 58.200 58.091 0.109 RESID 90 (E): CB 28.800 28.800 29.707 -0.907 RESID 90 (E): H 7.410 7.410 7.578 -0.168 RESID 91 (A): N 122.400 122.400 123.129 -0.729 RESID 91 (A): HA 4.020 4.020 4.021 -0.001 RESID 91 (A): C 178.700 178.700 179.383 -0.683 RESID 91 (A): CA 54.000 54.000 54.827 -0.827 RESID 91 (A): CB 18.000 18.000 18.123 -0.123 RESID 91 (A): H 7.610 7.610 7.371 0.239 RESID 92 (A): N 118.000 118.000 119.294 -1.294 RESID 92 (A): HA 3.670 3.670 4.270 -0.600 RESID 92 (A): C 177.900 177.900 178.821 -0.921 RESID 92 (A): CA 53.900 53.900 53.655 0.245 RESID 92 (A): CB 17.900 17.900 18.406 -0.506 RESID 92 (A): H 7.740 7.740 8.140 -0.400 RESID 93 (K): N 114.600 114.600 118.159 -3.559 RESID 93 (K): HA 3.770 3.770 4.045 -0.275 RESID 93 (K): C 177.000 177.000 178.406 -1.406 RESID 93 (K): CA 57.500 57.500 58.914 -1.414 RESID 93 (K): CB 31.800 31.800 32.667 -0.867 RESID 93 (K): H 7.200 7.200 7.507 -0.307 RESID 94 (S): N 113.000 113.000 113.370 -0.370 RESID 94 (S): HA 4.450 4.450 4.541 -0.091 RESID 94 (S): C 174.500 174.500 174.292 0.208 RESID 94 (S): CA 58.800 58.800 59.217 -0.417 RESID 94 (S): CB 63.900 63.900 64.998 -1.098 RESID 94 (S): H 7.530 7.530 7.879 -0.349 RESID 95 (V): N 122.100 122.100 124.006 -1.906 RESID 95 (V): HA 3.940 3.940 4.064 -0.124 RESID 95 (V): C 175.400 175.400 174.805 0.595 RESID 95 (V): CA 63.200 63.200 62.272 0.928 RESID 95 (V): CB 31.500 31.500 30.680 0.820 RESID 95 (V): H 7.440 7.440 7.929 -0.489 RESID 96 (K): N 126.300 126.300 127.315 -1.015 RESID 96 (K): HA 4.400 4.400 4.568 -0.168 RESID 96 (K): C 176.000 176.000 175.173 0.827 RESID 96 (K): CA 55.500 55.500 55.244 0.256 RESID 96 (K): CB 32.500 32.500 35.802 -3.302 RESID 96 (K): H 8.470 8.470 7.913 0.557 RESID 97 (L): N 123.400 123.400 124.092 -0.692 RESID 97 (L): HA 4.410 4.410 4.518 -0.108 RESID 97 (L): C 176.700 176.700 176.480 0.220 RESID 97 (L): CA 54.400 54.400 54.725 -0.325 RESID 97 (L): CB 42.300 42.300 42.402 -0.102 RESID 97 (L): H 8.140 8.140 8.330 -0.190 RESID 98 (E): N 121.400 121.400 125.021 -3.621 RESID 98 (E): HA 4.340 4.340 4.379 -0.039 RESID 98 (E): C 175.900 175.900 175.952 -0.052 RESID 98 (E): CA 56.200 56.200 56.527 -0.327 RESID 98 (E): CB 30.100 30.100 30.179 -0.079 RESID 98 (E): H 8.320 8.320 8.462 -0.142 RESID 99 (R): N 122.800 122.800 124.880 -2.080 RESID 99 (R): HA 4.810 4.810 4.802 0.008 RESID 99 (R): C 173.900 173.900 174.077 -0.177 RESID 99 (R): CA 53.600 53.600 53.488 0.112 RESID 99 (R): CB 29.900 29.900 30.810 -0.910 RESID 99 (R): H 8.280 8.280 8.553 -0.273 RESID 100 (P): HA 4.520 4.520 4.728 -0.208 RESID 100 (P): C 176.700 176.700 175.830 0.870 RESID 100 (P): CA 62.800 62.800 62.834 -0.034 RESID 100 (P): CB 31.700 31.700 32.508 -0.808 RESID 101 (V): N 120.500 120.500 120.655 -0.155 RESID 101 (V): HA 4.130 4.130 4.453 -0.323 RESID 101 (V): C 176.000 176.000 174.620 1.380 RESID 101 (V): CA 62.100 62.100 61.180 0.920 RESID 101 (V): CB 32.200 32.200 33.942 -1.742 RESID 101 (V): H 8.230 8.230 8.078 0.152 RESID 102 (R): N 124.600 124.600 124.633 -0.033 RESID 102 (R): HA 4.420 4.420 4.929 -0.509 RESID 102 (R): C 176.400 176.400 175.307 1.093 RESID 102 (R): CA 55.900 55.900 56.530 -0.630 RESID 102 (R): CB 30.700 30.700 32.602 -1.901 RESID 102 (R): H 8.390 8.390 9.049 -0.659 RESID 103 (G): N 110.400 110.400 110.890 -0.490 RESID 103 (G): C 172.900 172.900 173.242 -0.342 RESID 103 (G): CA 45.000 45.000 45.341 -0.341 RESID 103 (G): H 8.400 8.400 9.152 -0.752 N HA C CA CB H RESID 6 (S): -0.903 0.185 -0.616 -0.158 -0.288 -0.051 RESID 7 (A): -0.077 0.160 0.417 -0.037 0.239 -0.079 RESID 8 (N): -4.591 0.120 0.218 -1.108 -0.649 -0.274 RESID 9 (A): 1.507 -0.232 0.260 0.239 -0.164 -0.170 RESID 10 (E): -0.514 0.238 0.169 -1.341 -0.101 -0.205 RESID 11 (D): 2.966 0.020 1.050 0.709 -0.831 0.449 RESID 12 (A): 1.397 0.298 1.835 -0.036 0.999 0.332 RESID 13 (Q): -1.470 -0.113 -0.861 -0.035 -1.034 -0.206 RESID 14 (E): 0.755 0.129 -0.957 -1.714 -0.081 -0.298 RESID 15 (F): 3.150 0.159 0.349 -0.205 -0.208 0.541 RESID 16 (S): 2.096 0.476 -0.698 -1.837 1.428 0.818 RESID 17 (D): -1.259 0.126 1.100 0.068 -0.881 0.347 RESID 18 (V): 1.017 -0.228 -0.312 1.395 -0.030 0.335 RESID 19 (E): 2.378 -0.405 -0.220 0.839 -0.748 0.509 RESID 20 (R): 0.549 -0.292 0.382 0.710 -0.434 0.295 RESID 21 (A): -0.752 0.236 0.083 0.128 -0.509 0.212 RESID 22 (I): 0.288 -0.071 -0.759 0.542 -0.350 0.381 RESID 23 (E): -0.084 -0.140 -0.898 0.293 -0.013 0.103 RESID 24 (T): 1.023 -0.087 0.159 -0.271 -0.533 0.386 RESID 25 (L): 5.068 -0.260 -0.280 1.499 -0.000 0.694 RESID 26 (I): -2.021 0.163 -0.673 0.466 0.587 0.600 RESID 27 (K): 1.928 -0.040 0.357 0.699 0.332 0.224 RESID 28 (N): -0.163 -0.075 -1.484 1.599 1.754 0.326 RESID 29 (F): -2.785 0.600 -0.753 -0.192 0.272 0.195 RESID 30 (H): -2.320 0.384 -0.423 -1.137 0.001 0.666 RESID 31 (Q): 0.734 0.023 -1.887 -0.429 0.005 -0.200 RESID 32 (Y): -3.195 -0.111 -1.637 0.140 -0.462 -0.519 RESID 33 (S): -1.489 0.161 0.379 -0.706 1.923 -0.275 RESID 34 (V): -0.703 0.115 1.356 -0.309 -0.039 0.025 RESID 35 (E): 2.746 -0.072 -0.523 0.301 -1.179 0.438 RESID 36 (G): 0.164 ----- 0.505 -0.387 ----- 0.293 RESID 37 (G): 0.655 ----- -0.936 1.422 ----- 0.499 RESID 38 (K): -6.044 0.494 -0.850 -1.916 0.382 -0.656 RESID 39 (E): 2.274 -0.165 -1.057 0.616 1.495 0.123 RESID 40 (T): -2.907 0.248 0.834 -1.400 0.208 -0.584 RESID 41 (L): 1.529 0.418 1.794 -0.418 -1.404 0.302 RESID 42 (T): 4.062 0.026 0.492 1.175 -1.884 1.364 RESID 43 (P): ----- -0.143 0.226 0.091 -0.062 ----- RESID 44 (S): 0.375 -0.044 0.489 -0.679 -0.658 -0.687 RESID 45 (E): 3.595 -0.104 0.977 1.565 -0.178 0.008 RESID 46 (L): -4.206 0.018 -0.997 -0.818 -1.297 -0.081 RESID 47 (R): 3.283 -0.243 0.582 1.276 -0.271 0.095 RESID 48 (D): 1.948 -0.096 -1.380 0.249 -1.714 0.315 RESID 49 (L): 3.341 -0.932 0.907 1.429 -0.093 0.334 RESID 50 (V): -1.583 -0.100 0.496 -0.510 0.412 0.393 RESID 51 (T): 2.177 -0.207 0.195 0.982 0.296 0.907 RESID 52 (Q): -2.728 -0.178 0.848 0.193 -1.379 0.500 RESID 53 (Q): -3.936 0.283 0.113 -1.449 -2.492 0.284 RESID 54 (L): 0.212 0.316 2.280 1.089 0.802 0.528 RESID 55 (P): ----- -0.177 1.150 1.357 -0.886 ----- RESID 56 (H): 0.216 0.170 -0.152 -0.831 -1.067 1.419 RESID 57 (L): -3.101 0.005 -0.111 -0.520 -0.172 -0.130 RESID 58 (M): 0.096 -0.300 -2.168 0.903 -0.784 0.297 RESID 59 (P): ----- -0.064 -1.070 0.675 -0.594 ----- RESID 60 (S): -1.601 0.316 -2.090 -3.044 0.268 -0.388 RESID 61 (N): 0.368 0.244 -0.898 -1.907 -0.519 -0.618 RESID 62 (C): 0.722 0.122 0.206 -0.898 -0.656 0.536 RESID 63 (G): 1.401 ----- 1.445 1.105 ----- 0.960 RESID 64 (L): 2.783 -0.510 -0.188 2.539 0.114 -0.196 RESID 65 (E): -1.841 -0.053 1.748 1.839 0.030 0.171 RESID 66 (E): -0.461 0.071 -0.245 -0.027 -0.098 -0.575 RESID 67 (K): 2.149 0.060 1.109 1.109 -0.137 0.278 RESID 68 (I): -0.532 -0.255 0.094 1.341 -1.121 0.482 RESID 69 (A): -0.189 0.257 0.973 -0.669 -0.121 -0.287 RESID 70 (N): 0.479 0.232 -0.343 -0.715 -0.488 0.060 RESID 71 (L): 5.222 -0.397 0.338 0.742 0.183 0.054 RESID 72 (G): -1.369 ----- -1.243 -0.142 ----- 0.216 RESID 73 (S): 0.281 0.331 -0.336 -1.923 0.106 -0.134 RESID 74 (C): 1.904 -0.021 1.168 -0.519 -2.253 -0.189 RESID 75 (N): 0.466 -0.046 0.523 0.578 -1.308 0.237 RESID 76 (D): -4.553 -0.111 -0.939 0.269 -0.849 -0.508 RESID 77 (S): -3.022 -0.406 -0.782 0.145 -2.216 -0.274 RESID 78 (K): -1.553 -0.068 0.028 0.202 0.692 -0.620 RESID 79 (L): 1.935 0.309 -0.938 -0.197 -1.335 0.876 RESID 80 (E): 3.108 0.184 0.474 0.561 -1.283 0.470 RESID 81 (F): 0.266 0.256 0.682 0.452 -0.677 0.615 RESID 82 (R): -2.896 0.056 -0.116 -0.275 -0.547 0.139 RESID 83 (S): 1.210 0.248 -0.482 -0.084 -0.418 -0.188 RESID 84 (F): -0.437 -0.073 -1.564 -0.435 -0.237 0.059 RESID 85 (W): 0.069 -0.332 ----- -0.784 -0.393 1.043 RESID 86 (E): 1.593 0.203 0.205 -0.250 0.296 -0.189 RESID 87 (L): 2.465 -0.030 0.654 1.525 -0.557 0.181 RESID 88 (I): -5.582 0.098 -0.115 -1.904 -1.539 0.621 RESID 89 (G): 0.819 ----- 0.685 -1.432 ----- -0.338 RESID 90 (E): -0.565 -0.179 0.318 0.109 -0.907 -0.168 RESID 91 (A): -0.729 -0.001 -0.683 -0.827 -0.123 0.239 RESID 92 (A): -1.294 -0.600 -0.921 0.245 -0.506 -0.400 RESID 93 (K): -3.559 -0.275 -1.406 -1.414 -0.867 -0.307 RESID 94 (S): -0.370 -0.091 0.208 -0.417 -1.098 -0.349 RESID 95 (V): -1.906 -0.124 0.595 0.928 0.820 -0.489 RESID 96 (K): -1.015 -0.168 0.827 0.256 -3.302 0.557 RESID 97 (L): -0.692 -0.108 0.220 -0.325 -0.102 -0.190 RESID 98 (E): -3.621 -0.039 -0.052 -0.327 -0.079 -0.142 RESID 99 (R): -2.080 0.008 -0.177 0.112 -0.910 -0.273 RESID 100 (P): ----- -0.208 0.870 -0.034 -0.808 ----- RESID 101 (V): -0.155 -0.323 1.380 0.920 -1.742 0.152 RESID 102 (R): -0.033 -0.509 1.093 -0.630 -1.901 -0.659 RESID 103 (G): -0.490 ----- -0.342 -0.341 ----- -0.752 DATA CS_STAT_INFO N RMS: 2.306 ppm Count: 95 Average Difference: 0.044 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 95 Average Difference: 0.035 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 98 Average Difference: 0.025 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 99 Average Difference: 0.006 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 93 Average Difference: 0.421 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 95 Average Difference: -0.119 +/- 0.456 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 122.171 1.929 RESID 5 (R): HA 4.050 4.050 4.547 -0.497 RESID 5 (R): C 173.800 173.800 176.164 -2.364 RESID 5 (R): CA 56.000 56.000 55.978 0.022 RESID 5 (R): CB 30.700 30.700 31.328 -0.628 RESID 5 (R): H 8.570 8.570 8.565 0.005 RESID 6 (S): N 117.500 117.500 117.896 -0.396 RESID 6 (S): HA 4.510 4.510 4.550 -0.040 RESID 6 (S): C 174.100 174.100 174.766 -0.666 RESID 6 (S): CA 58.000 58.000 58.662 -0.662 RESID 6 (S): CB 63.700 63.700 63.726 -0.026 RESID 6 (S): H 8.370 8.370 8.736 -0.366 RESID 7 (A): N 125.900 125.900 124.113 1.787 RESID 7 (A): HA 4.400 4.400 4.403 -0.003 RESID 7 (A): C 177.200 177.200 175.001 2.199 RESID 7 (A): CA 52.600 52.600 51.789 0.811 RESID 7 (A): CB 19.000 19.000 21.099 -2.099 RESID 7 (A): H 8.410 8.410 7.582 0.828 RESID 8 (N): N 117.400 117.400 118.165 -0.765 RESID 8 (N): HA 4.770 4.770 4.834 -0.064 RESID 8 (N): C 174.900 174.900 176.719 -1.819 RESID 8 (N): CA 52.900 52.900 52.818 0.082 RESID 8 (N): CB 38.800 38.800 40.886 -2.086 RESID 8 (N): H 8.360 8.360 8.368 -0.008 RESID 9 (A): N 124.400 124.400 126.505 -2.105 RESID 9 (A): HA 4.350 4.350 3.692 0.658 RESID 9 (A): C 177.800 177.800 178.123 -0.323 RESID 9 (A): CA 52.700 52.700 54.271 -1.571 RESID 9 (A): CB 18.900 18.900 17.907 0.993 RESID 9 (A): H 8.270 8.270 8.921 -0.651 RESID 10 (E): N 119.300 119.300 115.716 3.584 RESID 10 (E): HA 4.310 4.310 3.749 0.561 RESID 10 (E): C 176.400 176.400 177.065 -0.665 RESID 10 (E): CA 56.900 56.900 59.264 -2.364 RESID 10 (E): CB 29.600 29.600 28.558 1.042 RESID 10 (E): H 8.470 8.470 8.341 0.129 RESID 11 (D): N 120.600 120.600 118.169 2.431 RESID 11 (D): HA 4.610 4.610 4.689 -0.079 RESID 11 (D): C 176.100 176.100 175.867 0.233 RESID 11 (D): CA 54.300 54.300 53.769 0.531 RESID 11 (D): CB 40.800 40.800 42.850 -2.050 RESID 11 (D): H 8.200 8.200 8.136 0.064 RESID 12 (A): N 123.800 123.800 122.449 1.351 RESID 12 (A): HA 4.090 4.090 3.075 1.015 RESID 12 (A): C 177.800 177.800 176.350 1.450 RESID 12 (A): CA 52.500 52.500 52.813 -0.313 RESID 12 (A): CB 18.800 18.800 16.477 2.323 RESID 12 (A): H 8.070 8.070 7.792 0.278 RESID 13 (Q): N 118.500 118.500 115.236 3.264 RESID 13 (Q): HA 4.270 4.270 4.167 0.103 RESID 13 (Q): C 175.700 175.700 176.239 -0.539 RESID 13 (Q): CA 55.900 55.900 56.915 -1.015 RESID 13 (Q): CB 29.100 29.100 29.207 -0.107 RESID 13 (Q): H 8.230 8.230 8.217 0.013 RESID 14 (E): N 120.600 120.600 118.101 2.499 RESID 14 (E): HA 4.300 4.300 4.313 -0.013 RESID 14 (E): C 175.800 175.800 175.633 0.167 RESID 14 (E): CA 55.800 55.800 56.606 -0.806 RESID 14 (E): CB 29.900 29.900 29.162 0.738 RESID 14 (E): H 8.100 8.100 8.415 -0.315 RESID 15 (F): N 121.100 121.100 120.170 0.930 RESID 15 (F): HA 4.880 4.880 4.903 -0.023 RESID 15 (F): C 176.900 176.900 176.807 0.093 RESID 15 (F): CA 55.300 55.300 55.325 -0.025 RESID 15 (F): CB 39.300 39.300 39.770 -0.470 RESID 15 (F): H 8.030 8.030 7.452 0.578 RESID 16 (S): N 119.400 119.400 117.047 2.353 RESID 16 (S): HA 4.850 4.850 4.418 0.432 RESID 16 (S): C 174.800 174.800 175.400 -0.600 RESID 16 (S): CA 57.000 57.000 58.696 -1.696 RESID 16 (S): CB 65.600 65.600 64.453 1.147 RESID 16 (S): H 9.530 9.530 8.849 0.681 RESID 17 (D): N 121.300 121.300 122.287 -0.987 RESID 17 (D): HA 4.550 4.550 4.410 0.140 RESID 17 (D): C 179.700 179.700 178.443 1.257 RESID 17 (D): CA 58.000 58.000 58.069 -0.069 RESID 17 (D): CB 39.500 39.500 40.606 -1.106 RESID 17 (D): H 9.270 9.270 8.940 0.330 RESID 18 (V): N 120.600 120.600 119.097 1.503 RESID 18 (V): HA 3.680 3.680 3.844 -0.164 RESID 18 (V): C 176.900 176.900 176.877 0.023 RESID 18 (V): CA 66.500 66.500 64.922 1.578 RESID 18 (V): CB 31.900 31.900 31.935 -0.035 RESID 18 (V): H 8.230 8.230 7.733 0.497 RESID 19 (E): N 121.000 121.000 119.480 1.520 RESID 19 (E): HA 3.740 3.740 4.101 -0.361 RESID 19 (E): C 178.600 178.600 179.109 -0.509 RESID 19 (E): CA 60.000 60.000 59.310 0.690 RESID 19 (E): CB 28.700 28.700 29.667 -0.967 RESID 19 (E): H 8.180 8.180 7.589 0.591 RESID 20 (R): N 118.100 118.100 117.087 1.013 RESID 20 (R): HA 4.300 4.300 4.522 -0.222 RESID 20 (R): C 178.700 178.700 178.101 0.599 RESID 20 (R): CA 59.100 59.100 58.230 0.870 RESID 20 (R): CB 29.700 29.700 30.081 -0.381 RESID 20 (R): H 8.920 8.920 8.637 0.283 RESID 21 (A): N 123.800 123.800 124.080 -0.280 RESID 21 (A): HA 4.420 4.420 4.204 0.216 RESID 21 (A): C 179.300 179.300 179.360 -0.060 RESID 21 (A): CA 55.200 55.200 54.970 0.230 RESID 21 (A): CB 17.900 17.900 18.361 -0.461 RESID 21 (A): H 8.060 8.060 7.595 0.465 RESID 22 (I): N 118.200 118.200 118.438 -0.238 RESID 22 (I): HA 3.720 3.720 3.829 -0.109 RESID 22 (I): C 177.500 177.500 178.008 -0.508 RESID 22 (I): CA 66.000 66.000 65.631 0.369 RESID 22 (I): CB 37.400 37.400 37.686 -0.286 RESID 22 (I): H 8.010 8.010 7.579 0.431 RESID 23 (E): N 120.100 120.100 120.246 -0.146 RESID 23 (E): HA 3.960 3.960 4.045 -0.085 RESID 23 (E): C 178.000 178.000 179.055 -1.055 RESID 23 (E): CA 60.300 60.300 59.788 0.512 RESID 23 (E): CB 29.500 29.500 29.364 0.136 RESID 23 (E): H 8.450 8.450 8.273 0.177 RESID 24 (T): N 117.300 117.300 116.927 0.373 RESID 24 (T): HA 4.010 4.010 4.096 -0.086 RESID 24 (T): C 177.000 177.000 177.085 -0.085 RESID 24 (T): CA 67.100 67.100 66.772 0.328 RESID 24 (T): CB 68.200 68.200 68.709 -0.509 RESID 24 (T): H 8.720 8.720 8.225 0.495 RESID 25 (L): N 123.400 123.400 121.485 1.915 RESID 25 (L): HA 4.280 4.280 4.349 -0.069 RESID 25 (L): C 178.200 178.200 179.113 -0.913 RESID 25 (L): CA 59.300 59.300 57.730 1.570 RESID 25 (L): CB 41.700 41.700 41.574 0.126 RESID 25 (L): H 8.150 8.150 7.641 0.509 RESID 26 (I): N 119.500 119.500 120.217 -0.717 RESID 26 (I): HA 4.000 4.000 3.354 0.646 RESID 26 (I): C 177.900 177.900 178.943 -1.043 RESID 26 (I): CA 64.100 64.100 64.616 -0.516 RESID 26 (I): CB 37.300 37.300 36.734 0.566 RESID 26 (I): H 8.510 8.510 8.138 0.372 RESID 27 (K): N 120.500 120.500 118.720 1.780 RESID 27 (K): HA 4.150 4.150 4.043 0.107 RESID 27 (K): C 179.600 179.600 179.155 0.445 RESID 27 (K): CA 60.100 60.100 59.675 0.425 RESID 27 (K): CB 32.000 32.000 31.872 0.128 RESID 27 (K): H 9.000 9.000 8.572 0.428 RESID 28 (N): N 117.300 117.300 117.009 0.291 RESID 28 (N): HA 4.560 4.560 4.752 -0.192 RESID 28 (N): C 176.000 176.000 177.629 -1.629 RESID 28 (N): CA 57.700 57.700 55.843 1.857 RESID 28 (N): CB 40.300 40.300 38.730 1.570 RESID 28 (N): H 7.990 7.990 8.001 -0.011 RESID 29 (F): N 119.100 119.100 121.167 -2.067 RESID 29 (F): HA 3.910 3.910 3.608 0.302 RESID 29 (F): C 176.200 176.200 176.788 -0.588 RESID 29 (F): CA 61.200 61.200 61.778 -0.578 RESID 29 (F): CB 38.600 38.600 38.745 -0.145 RESID 29 (F): H 7.990 7.990 7.881 0.109 RESID 30 (H): N 114.700 114.700 114.754 -0.054 RESID 30 (H): HA 4.320 4.320 4.486 -0.166 RESID 30 (H): C 177.400 177.400 177.226 0.174 RESID 30 (H): CA 58.500 58.500 59.321 -0.821 RESID 30 (H): CB 29.600 29.600 29.838 -0.238 RESID 30 (H): H 8.180 8.180 7.762 0.418 RESID 31 (Q): N 118.500 118.500 116.277 2.223 RESID 31 (Q): HA 4.080 4.080 4.190 -0.110 RESID 31 (Q): C 176.600 176.600 176.558 0.042 RESID 31 (Q): CA 57.800 57.800 57.423 0.377 RESID 31 (Q): CB 28.400 28.400 28.397 0.003 RESID 31 (Q): H 8.280 8.280 8.447 -0.167 RESID 32 (Y): N 115.700 115.700 117.563 -1.863 RESID 32 (Y): HA 4.210 4.210 4.473 -0.263 RESID 32 (Y): C 174.800 174.800 175.585 -0.785 RESID 32 (Y): CA 59.700 59.700 58.761 0.939 RESID 32 (Y): CB 38.700 38.700 40.160 -1.460 RESID 32 (Y): H 7.410 7.410 7.556 -0.146 RESID 33 (S): N 114.000 114.000 116.309 -2.309 RESID 33 (S): HA 4.530 4.530 4.294 0.236 RESID 33 (S): C 175.000 175.000 174.921 0.079 RESID 33 (S): CA 57.200 57.200 58.801 -1.601 RESID 33 (S): CB 63.200 63.200 61.933 1.267 RESID 33 (S): H 7.260 7.260 7.644 -0.384 RESID 34 (V): N 126.600 126.600 127.499 -0.899 RESID 34 (V): HA 4.010 4.010 4.121 -0.111 RESID 34 (V): C 177.800 177.800 176.464 1.336 RESID 34 (V): CA 64.400 64.400 62.435 1.965 RESID 34 (V): CB 32.100 32.100 32.050 0.050 RESID 34 (V): H 8.490 8.490 8.984 -0.494 RESID 35 (E): N 122.100 122.100 119.929 2.171 RESID 35 (E): HA 4.250 4.250 4.161 0.089 RESID 35 (E): C 177.800 177.800 176.499 1.301 RESID 35 (E): CA 57.500 57.500 57.569 -0.070 RESID 35 (E): CB 29.800 29.800 29.781 0.019 RESID 35 (E): H 8.980 8.980 8.460 0.520 RESID 36 (G): N 108.500 108.500 105.929 2.571 RESID 36 (G): C 175.000 175.000 173.813 1.187 RESID 36 (G): CA 45.300 45.300 45.132 0.168 RESID 36 (G): H 8.490 8.490 7.495 0.995 RESID 37 (G): N 108.700 108.700 107.411 1.289 RESID 37 (G): C 174.100 174.100 174.186 -0.086 RESID 37 (G): CA 45.800 45.800 45.052 0.748 RESID 37 (G): H 8.140 8.140 8.667 -0.527 RESID 38 (K): N 118.000 118.000 117.603 0.397 RESID 38 (K): HA 4.470 4.470 3.894 0.576 RESID 38 (K): C 176.000 176.000 176.920 -0.920 RESID 38 (K): CA 56.100 56.100 57.558 -1.458 RESID 38 (K): CB 32.700 32.700 30.174 2.526 RESID 38 (K): H 8.050 8.050 8.240 -0.190 RESID 39 (E): N 118.100 118.100 115.987 2.113 RESID 39 (E): HA 4.560 4.560 4.455 0.105 RESID 39 (E): C 175.600 175.600 176.373 -0.773 RESID 39 (E): CA 56.800 56.800 57.087 -0.288 RESID 39 (E): CB 30.200 30.200 31.189 -0.989 RESID 39 (E): H 8.630 8.630 8.568 0.062 RESID 40 (T): N 108.100 108.100 110.156 -2.056 RESID 40 (T): HA 5.160 5.160 5.136 0.024 RESID 40 (T): C 173.400 173.400 172.291 1.109 RESID 40 (T): CA 59.300 59.300 60.332 -1.032 RESID 40 (T): CB 72.100 72.100 72.586 -0.486 RESID 40 (T): H 7.490 7.490 7.531 -0.041 RESID 41 (L): N 120.700 120.700 123.779 -3.079 RESID 41 (L): HA 5.040 5.040 4.440 0.600 RESID 41 (L): C 177.000 177.000 175.762 1.238 RESID 41 (L): CA 53.300 53.300 53.127 0.173 RESID 41 (L): CB 45.300 45.300 43.058 2.242 RESID 41 (L): H 8.660 8.660 7.975 0.685 RESID 42 (T): N 113.500 113.500 116.714 -3.214 RESID 42 (T): HA 5.000 5.000 4.815 0.185 RESID 42 (T): C 174.100 174.100 173.492 0.608 RESID 42 (T): CA 59.800 59.800 58.706 1.094 RESID 42 (T): CB 68.100 68.100 70.084 -1.984 RESID 42 (T): H 9.130 9.130 7.991 1.139 RESID 43 (P): HA 4.150 4.150 4.099 0.051 RESID 43 (P): C 178.600 178.600 178.430 0.170 RESID 43 (P): CA 66.200 66.200 65.933 0.267 RESID 43 (P): CB 31.700 31.700 31.717 -0.017 RESID 44 (S): N 111.600 111.600 112.524 -0.924 RESID 44 (S): HA 4.170 4.170 4.149 0.021 RESID 44 (S): C 176.200 176.200 176.135 0.065 RESID 44 (S): CA 61.500 61.500 62.010 -0.510 RESID 44 (S): CB 62.200 62.200 63.116 -0.916 RESID 44 (S): H 8.090 8.090 7.806 0.284 RESID 45 (E): N 123.900 123.900 121.618 2.282 RESID 45 (E): HA 4.260 4.260 4.247 0.013 RESID 45 (E): C 179.000 179.000 178.319 0.681 RESID 45 (E): CA 59.100 59.100 58.077 1.023 RESID 45 (E): CB 29.700 29.700 29.074 0.626 RESID 45 (E): H 7.700 7.700 7.841 -0.141 RESID 46 (L): N 118.900 118.900 122.666 -3.766 RESID 46 (L): HA 4.080 4.080 3.929 0.151 RESID 46 (L): C 177.600 177.600 178.789 -1.189 RESID 46 (L): CA 57.300 57.300 58.276 -0.976 RESID 46 (L): CB 40.900 40.900 41.900 -1.000 RESID 46 (L): H 8.400 8.400 8.498 -0.098 RESID 47 (R): N 119.300 119.300 118.109 1.191 RESID 47 (R): HA 3.770 3.770 3.878 -0.108 RESID 47 (R): C 178.900 178.900 178.573 0.327 RESID 47 (R): CA 60.000 60.000 59.954 0.046 RESID 47 (R): CB 29.000 29.000 29.911 -0.911 RESID 47 (R): H 8.260 8.260 8.196 0.064 RESID 48 (D): N 122.300 122.300 119.457 2.843 RESID 48 (D): HA 4.430 4.430 4.542 -0.112 RESID 48 (D): C 176.700 176.700 178.769 -2.069 RESID 48 (D): CA 57.500 57.500 57.294 0.206 RESID 48 (D): CB 39.400 39.400 41.127 -1.727 RESID 48 (D): H 8.160 8.160 7.751 0.409 RESID 49 (L): N 122.600 122.600 117.734 4.866 RESID 49 (L): HA 3.170 3.170 3.942 -0.772 RESID 49 (L): C 179.100 179.100 177.992 1.108 RESID 49 (L): CA 59.000 59.000 57.322 1.678 RESID 49 (L): CB 41.300 41.300 41.456 -0.156 RESID 49 (L): H 7.980 7.980 8.036 -0.056 RESID 50 (V): N 118.200 118.200 121.038 -2.838 RESID 50 (V): HA 3.550 3.550 3.636 -0.086 RESID 50 (V): C 178.800 178.800 178.410 0.390 RESID 50 (V): CA 66.400 66.400 66.974 -0.574 RESID 50 (V): CB 31.500 31.500 30.810 0.690 RESID 50 (V): H 8.390 8.390 7.925 0.465 RESID 51 (T): N 115.000 115.000 113.525 1.475 RESID 51 (T): HA 3.990 3.990 4.162 -0.172 RESID 51 (T): C 176.000 176.000 176.284 -0.284 RESID 51 (T): CA 65.800 65.800 65.059 0.741 RESID 51 (T): CB 68.900 68.900 68.558 0.342 RESID 51 (T): H 8.480 8.480 7.552 0.928 RESID 52 (Q): N 116.400 116.400 118.755 -2.355 RESID 52 (Q): HA 4.250 4.250 4.304 -0.054 RESID 52 (Q): C 178.300 178.300 177.379 0.921 RESID 52 (Q): CA 57.800 57.800 57.852 -0.052 RESID 52 (Q): CB 28.500 28.500 29.828 -1.328 RESID 52 (Q): H 8.180 8.180 8.009 0.171 RESID 53 (Q): N 112.100 112.100 115.483 -3.383 RESID 53 (Q): HA 4.850 4.850 4.504 0.346 RESID 53 (Q): C 176.900 176.900 176.324 0.576 RESID 53 (Q): CA 55.000 55.000 56.471 -1.470 RESID 53 (Q): CB 28.400 28.400 31.412 -3.012 RESID 53 (Q): H 8.490 8.490 8.113 0.377 RESID 54 (L): N 119.800 119.800 120.291 -0.491 RESID 54 (L): HA 5.250 5.250 4.887 0.363 RESID 54 (L): C 176.900 176.900 174.982 1.918 RESID 54 (L): CA 53.900 53.900 52.612 1.288 RESID 54 (L): CB 42.100 42.100 41.589 0.511 RESID 54 (L): H 7.920 7.920 7.730 0.190 RESID 55 (P): HA 4.470 4.470 4.433 0.037 RESID 55 (P): C 178.300 178.300 177.645 0.655 RESID 55 (P): CA 65.300 65.300 64.486 0.814 RESID 55 (P): CB 30.700 30.700 31.777 -1.077 RESID 56 (H): N 116.500 116.500 116.029 0.471 RESID 56 (H): HA 4.590 4.590 4.436 0.154 RESID 56 (H): C 176.300 176.300 176.517 -0.217 RESID 56 (H): CA 57.800 57.800 58.132 -0.332 RESID 56 (H): CB 28.300 28.300 29.275 -0.975 RESID 56 (H): H 9.770 9.770 8.193 1.577 RESID 57 (L): N 116.600 116.600 119.797 -3.197 RESID 57 (L): HA 4.330 4.330 4.237 0.093 RESID 57 (L): C 176.400 176.400 175.733 0.667 RESID 57 (L): CA 55.400 55.400 56.233 -0.833 RESID 57 (L): CB 42.500 42.500 42.526 -0.026 RESID 57 (L): H 7.830 7.830 7.936 -0.106 RESID 58 (M): N 118.000 118.000 117.505 0.495 RESID 58 (M): HA 4.540 4.540 4.891 -0.351 RESID 58 (M): C 171.600 171.600 173.430 -1.830 RESID 58 (M): CA 53.500 53.500 52.959 0.541 RESID 58 (M): CB 32.700 32.700 34.607 -1.907 RESID 58 (M): H 7.970 7.970 7.856 0.114 RESID 59 (P): HA 4.450 4.450 4.597 -0.147 RESID 59 (P): C 177.400 177.400 178.383 -0.983 RESID 59 (P): CA 63.100 63.100 62.498 0.601 RESID 59 (P): CB 31.900 31.900 32.357 -0.457 RESID 60 (S): N 114.900 114.900 114.691 0.209 RESID 60 (S): HA 4.340 4.340 4.189 0.151 RESID 60 (S): C 174.700 174.700 175.804 -1.104 RESID 60 (S): CA 59.100 59.100 60.208 -1.108 RESID 60 (S): CB 63.200 63.200 63.096 0.104 RESID 60 (S): H 8.360 8.360 8.670 -0.310 RESID 61 (N): N 120.800 120.800 117.945 2.855 RESID 61 (N): HA 4.810 4.810 4.589 0.221 RESID 61 (N): C 175.500 175.500 174.723 0.777 RESID 61 (N): CA 53.000 53.000 54.537 -1.537 RESID 61 (N): CB 37.900 37.900 38.871 -0.971 RESID 61 (N): H 7.990 7.990 8.294 -0.304 RESID 62 (C): N 117.800 117.800 117.398 0.402 RESID 62 (C): HA 4.590 4.590 4.699 -0.109 RESID 62 (C): C 175.300 175.300 173.662 1.638 RESID 62 (C): CA 59.200 59.200 57.261 1.940 RESID 62 (C): CB 27.400 27.400 31.904 -4.504 RESID 62 (C): H 8.260 8.260 7.480 0.780 RESID 63 (G): N 111.300 111.300 109.764 1.536 RESID 63 (G): C 175.600 175.600 175.481 0.119 RESID 63 (G): CA 46.300 46.300 44.445 1.855 RESID 63 (G): H 8.520 8.520 8.497 0.023 RESID 64 (L): N 122.400 122.400 125.366 -2.966 RESID 64 (L): HA 4.050 4.050 3.883 0.167 RESID 64 (L): C 177.900 177.900 178.853 -0.953 RESID 64 (L): CA 57.600 57.600 57.629 -0.029 RESID 64 (L): CB 42.000 42.000 41.608 0.392 RESID 64 (L): H 7.910 7.910 8.683 -0.773 RESID 65 (E): N 117.900 117.900 117.336 0.564 RESID 65 (E): HA 3.910 3.910 3.874 0.036 RESID 65 (E): C 179.100 179.100 178.279 0.821 RESID 65 (E): CA 60.000 60.000 58.824 1.176 RESID 65 (E): CB 28.400 28.400 28.497 -0.097 RESID 65 (E): H 8.660 8.660 8.912 -0.252 RESID 66 (E): N 120.000 120.000 120.541 -0.541 RESID 66 (E): HA 4.120 4.120 4.025 0.095 RESID 66 (E): C 178.200 178.200 178.580 -0.380 RESID 66 (E): CA 59.100 59.100 59.082 0.018 RESID 66 (E): CB 29.100 29.100 29.483 -0.383 RESID 66 (E): H 8.220 8.220 8.009 0.211 RESID 67 (K): N 119.300 119.300 118.154 1.146 RESID 67 (K): HA 4.140 4.140 4.090 0.050 RESID 67 (K): C 179.400 179.400 178.979 0.421 RESID 67 (K): CA 58.900 58.900 58.023 0.878 RESID 67 (K): CB 32.100 32.100 31.906 0.194 RESID 67 (K): H 7.780 7.780 7.713 0.067 RESID 68 (I): N 118.400 118.400 120.130 -1.730 RESID 68 (I): HA 3.720 3.720 3.693 0.027 RESID 68 (I): C 177.800 177.800 177.588 0.212 RESID 68 (I): CA 64.500 64.500 64.546 -0.046 RESID 68 (I): CB 37.300 37.300 37.667 -0.367 RESID 68 (I): H 8.230 8.230 7.297 0.933 RESID 69 (A): N 122.900 122.900 121.559 1.341 RESID 69 (A): HA 4.220 4.220 4.038 0.182 RESID 69 (A): C 179.600 179.600 179.345 0.255 RESID 69 (A): CA 54.400 54.400 54.949 -0.549 RESID 69 (A): CB 17.900 17.900 18.307 -0.407 RESID 69 (A): H 8.070 8.070 8.312 -0.242 RESID 70 (N): N 115.400 115.400 115.935 -0.535 RESID 70 (N): HA 4.870 4.870 4.612 0.258 RESID 70 (N): C 176.500 176.500 177.486 -0.986 RESID 70 (N): CA 54.300 54.300 54.828 -0.527 RESID 70 (N): CB 38.700 38.700 38.631 0.069 RESID 70 (N): H 7.880 7.880 8.136 -0.256 RESID 71 (L): N 120.600 120.600 116.198 4.402 RESID 71 (L): HA 4.330 4.330 4.459 -0.129 RESID 71 (L): C 178.300 178.300 178.066 0.234 RESID 71 (L): CA 56.300 56.300 55.396 0.904 RESID 71 (L): CB 42.300 42.300 41.450 0.849 RESID 71 (L): H 7.820 7.820 7.366 0.454 RESID 72 (G): N 106.800 106.800 107.318 -0.518 RESID 72 (G): C 174.400 174.400 174.615 -0.215 RESID 72 (G): CA 45.700 45.700 45.973 -0.273 RESID 72 (G): H 8.240 8.240 7.912 0.328 RESID 73 (S): N 115.600 115.600 113.564 2.036 RESID 73 (S): HA 4.570 4.570 4.710 -0.140 RESID 73 (S): C 175.000 175.000 173.133 1.867 RESID 73 (S): CA 58.900 58.900 57.691 1.210 RESID 73 (S): CB 63.600 63.600 66.519 -2.920 RESID 73 (S): H 8.220 8.220 7.847 0.373 RESID 74 (C): N 119.300 119.300 119.786 -0.486 RESID 74 (C): HA 4.650 4.650 4.787 -0.137 RESID 74 (C): C 174.500 174.500 175.813 -1.313 RESID 74 (C): CA 58.700 58.700 57.275 1.425 RESID 74 (C): CB 27.700 27.700 31.411 -3.711 RESID 74 (C): H 8.260 8.260 8.847 -0.587 RESID 75 (N): N 120.000 120.000 120.693 -0.693 RESID 75 (N): HA 4.840 4.840 4.411 0.429 RESID 75 (N): C 174.700 174.700 176.866 -2.166 RESID 75 (N): CA 53.800 53.800 55.812 -2.012 RESID 75 (N): CB 38.900 38.900 38.242 0.658 RESID 75 (N): H 8.430 8.430 8.805 -0.375 RESID 76 (D): N 119.200 119.200 119.384 -0.184 RESID 76 (D): HA 4.670 4.670 4.470 0.200 RESID 76 (D): C 175.500 175.500 177.783 -2.283 RESID 76 (D): CA 54.400 54.400 56.681 -2.281 RESID 76 (D): CB 40.600 40.600 40.572 0.028 RESID 76 (D): H 8.300 8.300 8.698 -0.398 RESID 77 (S): N 112.800 112.800 113.739 -0.939 RESID 77 (S): HA 4.260 4.260 4.423 -0.163 RESID 77 (S): C 173.300 173.300 174.249 -0.949 RESID 77 (S): CA 59.000 59.000 58.864 0.136 RESID 77 (S): CB 63.100 63.100 63.508 -0.408 RESID 77 (S): H 8.220 8.220 7.729 0.491 RESID 78 (K): N 120.600 120.600 119.040 1.560 RESID 78 (K): HA 4.560 4.560 4.030 0.530 RESID 78 (K): C 175.300 175.300 175.315 -0.015 RESID 78 (K): CA 55.600 55.600 57.239 -1.639 RESID 78 (K): CB 33.300 33.300 31.910 1.390 RESID 78 (K): H 7.930 7.930 7.708 0.222 RESID 79 (L): N 123.700 123.700 124.255 -0.555 RESID 79 (L): HA 4.780 4.780 4.717 0.063 RESID 79 (L): C 176.100 176.100 175.608 0.492 RESID 79 (L): CA 54.200 54.200 54.147 0.053 RESID 79 (L): CB 42.000 42.000 44.915 -2.915 RESID 79 (L): H 9.020 9.020 8.711 0.309 RESID 80 (E): N 121.200 121.200 121.593 -0.393 RESID 80 (E): HA 4.900 4.900 4.865 0.035 RESID 80 (E): C 177.100 177.100 176.789 0.311 RESID 80 (E): CA 55.200 55.200 54.831 0.369 RESID 80 (E): CB 31.600 31.600 32.878 -1.278 RESID 80 (E): H 8.630 8.630 8.561 0.069 RESID 81 (F): N 123.500 123.500 123.618 -0.118 RESID 81 (F): HA 3.530 3.530 3.927 -0.397 RESID 81 (F): C 177.000 177.000 177.261 -0.261 RESID 81 (F): CA 62.300 62.300 61.664 0.636 RESID 81 (F): CB 38.500 38.500 38.916 -0.416 RESID 81 (F): H 9.360 9.360 8.738 0.622 RESID 82 (R): N 116.500 116.500 118.504 -2.004 RESID 82 (R): HA 4.040 4.040 3.948 0.092 RESID 82 (R): C 178.000 178.000 178.357 -0.357 RESID 82 (R): CA 59.200 59.200 59.063 0.137 RESID 82 (R): CB 29.200 29.200 29.687 -0.487 RESID 82 (R): H 8.940 8.940 8.602 0.338 RESID 83 (S): N 115.700 115.700 113.880 1.820 RESID 83 (S): HA 4.510 4.510 4.347 0.163 RESID 83 (S): C 175.800 175.800 176.315 -0.515 RESID 83 (S): CA 61.700 61.700 60.577 1.123 RESID 83 (S): CB 62.700 62.700 63.335 -0.635 RESID 83 (S): H 7.610 7.610 7.846 -0.236 RESID 84 (F): N 122.200 122.200 124.118 -1.918 RESID 84 (F): HA 4.220 4.220 4.138 0.082 RESID 84 (F): C 175.000 175.000 176.601 -1.601 RESID 84 (F): CA 60.000 60.000 61.181 -1.181 RESID 84 (F): CB 39.200 39.200 39.321 -0.121 RESID 84 (F): H 7.490 7.490 7.758 -0.268 RESID 85 (W): N 120.700 120.700 119.269 1.431 RESID 85 (W): HA 3.760 3.760 4.003 -0.243 RESID 85 (W): CA 59.800 59.800 60.732 -0.932 RESID 85 (W): CB 29.200 29.200 29.511 -0.311 RESID 85 (W): H 8.770 8.770 8.611 0.159 RESID 86 (E): N 119.100 119.100 117.258 1.842 RESID 86 (E): HA 4.080 4.080 3.861 0.219 RESID 86 (E): C 179.100 179.100 178.888 0.212 RESID 86 (E): CA 59.300 59.300 59.440 -0.140 RESID 86 (E): CB 29.500 29.500 28.764 0.736 RESID 86 (E): H 8.150 8.150 7.704 0.446 RESID 87 (L): N 120.800 120.800 118.935 1.865 RESID 87 (L): HA 4.050 4.050 4.074 -0.024 RESID 87 (L): C 178.900 178.900 178.483 0.417 RESID 87 (L): CA 57.900 57.900 56.803 1.097 RESID 87 (L): CB 41.300 41.300 41.903 -0.603 RESID 87 (L): H 7.600 7.600 7.361 0.239 RESID 88 (I): N 115.200 115.200 118.956 -3.756 RESID 88 (I): HA 3.580 3.580 3.517 0.063 RESID 88 (I): C 177.300 177.300 177.447 -0.147 RESID 88 (I): CA 63.000 63.000 64.572 -1.572 RESID 88 (I): CB 35.600 35.600 37.230 -1.630 RESID 88 (I): H 7.960 7.960 6.875 1.085 RESID 89 (G): N 108.100 108.100 107.546 0.554 RESID 89 (G): C 175.700 175.700 174.801 0.899 RESID 89 (G): CA 45.400 45.400 46.832 -1.432 RESID 89 (G): H 7.620 7.620 7.711 -0.091 RESID 90 (E): N 120.000 120.000 120.260 -0.260 RESID 90 (E): HA 3.960 3.960 4.129 -0.169 RESID 90 (E): C 179.100 179.100 178.919 0.181 RESID 90 (E): CA 58.200 58.200 57.890 0.310 RESID 90 (E): CB 28.800 28.800 29.781 -0.981 RESID 90 (E): H 7.410 7.410 7.645 -0.235 RESID 91 (A): N 122.400 122.400 122.933 -0.533 RESID 91 (A): HA 4.020 4.020 4.020 -0.000 RESID 91 (A): C 178.700 178.700 178.724 -0.024 RESID 91 (A): CA 54.000 54.000 54.586 -0.586 RESID 91 (A): CB 18.000 18.000 18.289 -0.289 RESID 91 (A): H 7.610 7.610 7.367 0.243 RESID 92 (A): N 118.000 118.000 118.435 -0.435 RESID 92 (A): HA 3.670 3.670 4.427 -0.757 RESID 92 (A): C 177.900 177.900 178.077 -0.177 RESID 92 (A): CA 53.900 53.900 53.535 0.365 RESID 92 (A): CB 17.900 17.900 18.250 -0.350 RESID 92 (A): H 7.740 7.740 7.923 -0.183 RESID 93 (K): N 114.600 114.600 118.062 -3.462 RESID 93 (K): HA 3.770 3.770 4.253 -0.483 RESID 93 (K): C 177.000 177.000 177.518 -0.518 RESID 93 (K): CA 57.500 57.500 57.916 -0.416 RESID 93 (K): CB 31.800 31.800 32.620 -0.820 RESID 93 (K): H 7.200 7.200 7.885 -0.685 RESID 94 (S): N 113.000 113.000 114.383 -1.383 RESID 94 (S): HA 4.450 4.450 4.434 0.016 RESID 94 (S): C 174.500 174.500 174.258 0.242 RESID 94 (S): CA 58.800 58.800 59.901 -1.101 RESID 94 (S): CB 63.900 63.900 64.835 -0.935 RESID 94 (S): H 7.530 7.530 7.831 -0.301 RESID 95 (V): N 122.100 122.100 121.354 0.746 RESID 95 (V): HA 3.940 3.940 4.279 -0.339 RESID 95 (V): C 175.400 175.400 173.681 1.719 RESID 95 (V): CA 63.200 63.200 60.716 2.484 RESID 95 (V): CB 31.500 31.500 33.590 -2.090 RESID 95 (V): H 7.440 7.440 7.657 -0.216 RESID 96 (K): N 126.300 126.300 126.043 0.257 RESID 96 (K): HA 4.400 4.400 4.612 -0.212 RESID 96 (K): C 176.000 176.000 175.363 0.637 RESID 96 (K): CA 55.500 55.500 55.048 0.452 RESID 96 (K): CB 32.500 32.500 35.080 -2.580 RESID 96 (K): H 8.470 8.470 8.383 0.087 RESID 97 (L): N 123.400 123.400 123.910 -0.510 RESID 97 (L): HA 4.410 4.410 4.464 -0.054 RESID 97 (L): C 176.700 176.700 176.605 0.095 RESID 97 (L): CA 54.400 54.400 54.688 -0.288 RESID 97 (L): CB 42.300 42.300 42.712 -0.412 RESID 97 (L): H 8.140 8.140 8.273 -0.133 RESID 98 (E): N 121.400 121.400 124.720 -3.320 RESID 98 (E): HA 4.340 4.340 4.220 0.120 RESID 98 (E): C 175.900 175.900 175.640 0.260 RESID 98 (E): CA 56.200 56.200 56.636 -0.436 RESID 98 (E): CB 30.100 30.100 29.749 0.351 RESID 98 (E): H 8.320 8.320 8.566 -0.246 RESID 99 (R): N 122.800 122.800 125.149 -2.349 RESID 99 (R): HA 4.810 4.810 4.866 -0.056 RESID 99 (R): C 173.900 173.900 174.439 -0.539 RESID 99 (R): CA 53.600 53.600 53.185 0.415 RESID 99 (R): CB 29.900 29.900 30.622 -0.722 RESID 99 (R): H 8.280 8.280 8.466 -0.186 RESID 100 (P): HA 4.520 4.520 4.720 -0.200 RESID 100 (P): C 176.700 176.700 175.747 0.953 RESID 100 (P): CA 62.800 62.800 62.908 -0.108 RESID 100 (P): CB 31.700 31.700 32.875 -1.175 RESID 101 (V): N 120.500 120.500 120.792 -0.292 RESID 101 (V): HA 4.130 4.130 4.275 -0.145 RESID 101 (V): C 176.000 176.000 176.027 -0.027 RESID 101 (V): CA 62.100 62.100 61.539 0.561 RESID 101 (V): CB 32.200 32.200 34.989 -2.789 RESID 101 (V): H 8.230 8.230 8.381 -0.151 RESID 102 (R): N 124.600 124.600 124.597 0.003 RESID 102 (R): HA 4.420 4.420 4.641 -0.221 RESID 102 (R): C 176.400 176.400 176.311 0.089 RESID 102 (R): CA 55.900 55.900 56.659 -0.759 RESID 102 (R): CB 30.700 30.700 31.678 -0.978 RESID 102 (R): H 8.390 8.390 9.013 -0.623 RESID 103 (G): N 110.400 110.400 107.941 2.459 RESID 103 (G): C 172.900 172.900 172.818 0.082 RESID 103 (G): CA 45.000 45.000 44.553 0.447 RESID 103 (G): H 8.400 8.400 8.269 0.131 N HA C CA CB H RESID 6 (S): -0.396 -0.040 -0.666 -0.662 -0.026 -0.366 RESID 7 (A): 1.787 -0.003 2.199 0.811 -2.099 0.828 RESID 8 (N): -0.765 -0.064 -1.819 0.082 -2.086 -0.008 RESID 9 (A): -2.105 0.658 -0.323 -1.571 0.993 -0.651 RESID 10 (E): 3.584 0.561 -0.665 -2.364 1.042 0.129 RESID 11 (D): 2.431 -0.079 0.233 0.531 -2.050 0.064 RESID 12 (A): 1.351 1.015 1.450 -0.313 2.323 0.278 RESID 13 (Q): 3.264 0.103 -0.539 -1.015 -0.107 0.013 RESID 14 (E): 2.499 -0.013 0.167 -0.806 0.738 -0.315 RESID 15 (F): 0.930 -0.023 0.093 -0.025 -0.470 0.578 RESID 16 (S): 2.353 0.432 -0.600 -1.696 1.147 0.681 RESID 17 (D): -0.987 0.140 1.257 -0.069 -1.106 0.330 RESID 18 (V): 1.503 -0.164 0.023 1.578 -0.035 0.497 RESID 19 (E): 1.520 -0.361 -0.509 0.690 -0.967 0.591 RESID 20 (R): 1.013 -0.222 0.599 0.870 -0.381 0.283 RESID 21 (A): -0.280 0.216 -0.060 0.230 -0.461 0.465 RESID 22 (I): -0.238 -0.109 -0.508 0.369 -0.286 0.431 RESID 23 (E): -0.146 -0.085 -1.055 0.512 0.136 0.177 RESID 24 (T): 0.373 -0.086 -0.085 0.328 -0.509 0.495 RESID 25 (L): 1.915 -0.069 -0.913 1.570 0.126 0.509 RESID 26 (I): -0.717 0.646 -1.043 -0.516 0.566 0.372 RESID 27 (K): 1.780 0.107 0.445 0.425 0.128 0.428 RESID 28 (N): 0.291 -0.192 -1.629 1.857 1.570 -0.011 RESID 29 (F): -2.067 0.302 -0.588 -0.578 -0.145 0.109 RESID 30 (H): -0.054 -0.166 0.174 -0.821 -0.238 0.418 RESID 31 (Q): 2.223 -0.110 0.042 0.377 0.003 -0.167 RESID 32 (Y): -1.863 -0.263 -0.785 0.939 -1.460 -0.146 RESID 33 (S): -2.309 0.236 0.079 -1.601 1.267 -0.384 RESID 34 (V): -0.899 -0.111 1.336 1.965 0.050 -0.494 RESID 35 (E): 2.171 0.089 1.301 -0.070 0.019 0.520 RESID 36 (G): 2.571 ----- 1.187 0.168 ----- 0.995 RESID 37 (G): 1.289 ----- -0.086 0.748 ----- -0.527 RESID 38 (K): 0.397 0.576 -0.920 -1.458 2.526 -0.190 RESID 39 (E): 2.113 0.105 -0.773 -0.288 -0.989 0.062 RESID 40 (T): -2.056 0.024 1.109 -1.032 -0.486 -0.041 RESID 41 (L): -3.079 0.600 1.238 0.173 2.242 0.685 RESID 42 (T): -3.214 0.185 0.608 1.094 -1.984 1.139 RESID 43 (P): ----- 0.051 0.170 0.267 -0.017 ----- RESID 44 (S): -0.924 0.021 0.065 -0.510 -0.916 0.284 RESID 45 (E): 2.282 0.013 0.681 1.023 0.626 -0.141 RESID 46 (L): -3.766 0.151 -1.189 -0.976 -1.000 -0.098 RESID 47 (R): 1.191 -0.108 0.327 0.046 -0.911 0.064 RESID 48 (D): 2.843 -0.112 -2.069 0.206 -1.727 0.409 RESID 49 (L): 4.866 -0.772 1.108 1.678 -0.156 -0.056 RESID 50 (V): -2.838 -0.086 0.390 -0.574 0.690 0.465 RESID 51 (T): 1.475 -0.172 -0.284 0.741 0.342 0.928 RESID 52 (Q): -2.355 -0.054 0.921 -0.052 -1.328 0.171 RESID 53 (Q): -3.383 0.346 0.576 -1.470 -3.012 0.377 RESID 54 (L): -0.491 0.363 1.918 1.288 0.511 0.190 RESID 55 (P): ----- 0.037 0.655 0.814 -1.077 ----- RESID 56 (H): 0.471 0.154 -0.217 -0.332 -0.975 1.577 RESID 57 (L): -3.197 0.093 0.667 -0.833 -0.026 -0.106 RESID 58 (M): 0.495 -0.351 -1.830 0.541 -1.907 0.114 RESID 59 (P): ----- -0.147 -0.983 0.601 -0.457 ----- RESID 60 (S): 0.209 0.151 -1.104 -1.108 0.104 -0.310 RESID 61 (N): 2.855 0.221 0.777 -1.537 -0.971 -0.304 RESID 62 (C): 0.402 -0.109 1.638 1.940 -4.504 0.780 RESID 63 (G): 1.536 ----- 0.119 1.855 ----- 0.023 RESID 64 (L): -2.966 0.167 -0.953 -0.029 0.392 -0.773 RESID 65 (E): 0.564 0.036 0.821 1.176 -0.097 -0.252 RESID 66 (E): -0.541 0.095 -0.380 0.018 -0.383 0.211 RESID 67 (K): 1.146 0.050 0.421 0.878 0.194 0.067 RESID 68 (I): -1.730 0.027 0.212 -0.046 -0.367 0.933 RESID 69 (A): 1.341 0.182 0.255 -0.549 -0.407 -0.242 RESID 70 (N): -0.535 0.258 -0.986 -0.527 0.069 -0.256 RESID 71 (L): 4.402 -0.129 0.234 0.904 0.849 0.454 RESID 72 (G): -0.518 ----- -0.215 -0.273 ----- 0.328 RESID 73 (S): 2.036 -0.140 1.867 1.210 -2.920 0.373 RESID 74 (C): -0.486 -0.137 -1.313 1.425 -3.711 -0.587 RESID 75 (N): -0.693 0.429 -2.166 -2.012 0.658 -0.375 RESID 76 (D): -0.184 0.200 -2.283 -2.281 0.028 -0.398 RESID 77 (S): -0.939 -0.163 -0.949 0.136 -0.408 0.491 RESID 78 (K): 1.560 0.530 -0.015 -1.639 1.390 0.222 RESID 79 (L): -0.555 0.063 0.492 0.053 -2.915 0.309 RESID 80 (E): -0.393 0.035 0.311 0.369 -1.278 0.069 RESID 81 (F): -0.118 -0.397 -0.261 0.636 -0.416 0.622 RESID 82 (R): -2.004 0.092 -0.357 0.137 -0.487 0.338 RESID 83 (S): 1.820 0.163 -0.515 1.123 -0.635 -0.236 RESID 84 (F): -1.918 0.082 -1.601 -1.181 -0.121 -0.268 RESID 85 (W): 1.431 -0.243 ----- -0.932 -0.311 0.159 RESID 86 (E): 1.842 0.219 0.212 -0.140 0.736 0.446 RESID 87 (L): 1.865 -0.024 0.417 1.097 -0.603 0.239 RESID 88 (I): -3.756 0.063 -0.147 -1.572 -1.630 1.085 RESID 89 (G): 0.554 ----- 0.899 -1.432 ----- -0.091 RESID 90 (E): -0.260 -0.169 0.181 0.310 -0.981 -0.235 RESID 91 (A): -0.533 -0.000 -0.024 -0.586 -0.289 0.243 RESID 92 (A): -0.435 -0.757 -0.177 0.365 -0.350 -0.183 RESID 93 (K): -3.462 -0.483 -0.518 -0.416 -0.820 -0.685 RESID 94 (S): -1.383 0.016 0.242 -1.101 -0.935 -0.301 RESID 95 (V): 0.746 -0.339 1.719 2.484 -2.090 -0.216 RESID 96 (K): 0.257 -0.212 0.637 0.452 -2.580 0.087 RESID 97 (L): -0.510 -0.054 0.095 -0.288 -0.412 -0.133 RESID 98 (E): -3.320 0.120 0.260 -0.436 0.351 -0.246 RESID 99 (R): -2.349 -0.056 -0.539 0.415 -0.722 -0.186 RESID 100 (P): ----- -0.200 0.953 -0.108 -1.175 ----- RESID 101 (V): -0.292 -0.145 -0.027 0.561 -2.789 -0.151 RESID 102 (R): 0.003 -0.221 0.089 -0.759 -0.978 -0.623 RESID 103 (G): 2.459 ----- 0.082 0.447 ----- 0.131 DATA CS_STAT_INFO N RMS: 1.918 ppm Count: 95 Average Difference: -0.126 +/- 1.924 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 95 Average Difference: -0.004 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 98 Average Difference: 0.031 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 99 Average Difference: -0.020 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 93 Average Difference: 0.478 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 95 Average Difference: -0.132 +/- 0.439 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 125.949 -1.849 RESID 5 (R): HA 4.050 4.050 4.391 -0.341 RESID 5 (R): C 173.800 173.800 175.339 -1.539 RESID 5 (R): CA 56.000 56.000 56.022 -0.022 RESID 5 (R): CB 30.700 30.700 30.178 0.522 RESID 5 (R): H 8.570 8.570 8.582 -0.012 RESID 6 (S): N 117.500 117.500 114.700 2.800 RESID 6 (S): HA 4.510 4.510 4.530 -0.020 RESID 6 (S): C 174.100 174.100 174.884 -0.784 RESID 6 (S): CA 58.000 58.000 57.658 0.342 RESID 6 (S): CB 63.700 63.700 64.314 -0.614 RESID 6 (S): H 8.370 8.370 7.665 0.705 RESID 7 (A): N 125.900 125.900 128.455 -2.555 RESID 7 (A): HA 4.400 4.400 4.137 0.263 RESID 7 (A): C 177.200 177.200 178.173 -0.973 RESID 7 (A): CA 52.600 52.600 52.431 0.169 RESID 7 (A): CB 19.000 19.000 18.563 0.437 RESID 7 (A): H 8.410 8.410 8.382 0.028 RESID 8 (N): N 117.400 117.400 116.654 0.746 RESID 8 (N): HA 4.770 4.770 4.514 0.256 RESID 8 (N): C 174.900 174.900 174.457 0.443 RESID 8 (N): CA 52.900 52.900 52.944 -0.043 RESID 8 (N): CB 38.800 38.800 38.805 -0.005 RESID 8 (N): H 8.360 8.360 8.395 -0.035 RESID 9 (A): N 124.400 124.400 122.527 1.873 RESID 9 (A): HA 4.350 4.350 4.093 0.257 RESID 9 (A): C 177.800 177.800 177.388 0.412 RESID 9 (A): CA 52.700 52.700 53.547 -0.848 RESID 9 (A): CB 18.900 18.900 18.413 0.487 RESID 9 (A): H 8.270 8.270 8.598 -0.328 RESID 10 (E): N 119.300 119.300 117.439 1.861 RESID 10 (E): HA 4.310 4.310 4.181 0.129 RESID 10 (E): C 176.400 176.400 176.937 -0.537 RESID 10 (E): CA 56.900 56.900 57.525 -0.625 RESID 10 (E): CB 29.600 29.600 29.638 -0.038 RESID 10 (E): H 8.470 8.470 8.695 -0.225 RESID 11 (D): N 120.600 120.600 117.019 3.581 RESID 11 (D): HA 4.610 4.610 4.589 0.021 RESID 11 (D): C 176.100 176.100 176.008 0.092 RESID 11 (D): CA 54.300 54.300 53.867 0.433 RESID 11 (D): CB 40.800 40.800 41.121 -0.321 RESID 11 (D): H 8.200 8.200 7.837 0.363 RESID 12 (A): N 123.800 123.800 122.834 0.966 RESID 12 (A): HA 4.090 4.090 3.321 0.769 RESID 12 (A): C 177.800 177.800 178.033 -0.233 RESID 12 (A): CA 52.500 52.500 53.700 -1.200 RESID 12 (A): CB 18.800 18.800 17.111 1.689 RESID 12 (A): H 8.070 8.070 7.862 0.208 RESID 13 (Q): N 118.500 118.500 116.646 1.854 RESID 13 (Q): HA 4.270 4.270 3.879 0.391 RESID 13 (Q): C 175.700 175.700 175.917 -0.217 RESID 13 (Q): CA 55.900 55.900 58.077 -2.177 RESID 13 (Q): CB 29.100 29.100 27.495 1.605 RESID 13 (Q): H 8.230 8.230 8.515 -0.285 RESID 14 (E): N 120.600 120.600 118.536 2.064 RESID 14 (E): HA 4.300 4.300 4.304 -0.004 RESID 14 (E): C 175.800 175.800 176.235 -0.435 RESID 14 (E): CA 55.800 55.800 56.420 -0.620 RESID 14 (E): CB 29.900 29.900 29.984 -0.084 RESID 14 (E): H 8.100 8.100 7.856 0.244 RESID 15 (F): N 121.100 121.100 118.884 2.216 RESID 15 (F): HA 4.880 4.880 4.834 0.046 RESID 15 (F): C 176.900 176.900 177.050 -0.150 RESID 15 (F): CA 55.300 55.300 55.343 -0.042 RESID 15 (F): CB 39.300 39.300 39.005 0.295 RESID 15 (F): H 8.030 8.030 7.526 0.504 RESID 16 (S): N 119.400 119.400 118.122 1.278 RESID 16 (S): HA 4.850 4.850 4.404 0.447 RESID 16 (S): C 174.800 174.800 175.653 -0.853 RESID 16 (S): CA 57.000 57.000 57.553 -0.553 RESID 16 (S): CB 65.600 65.600 64.626 0.974 RESID 16 (S): H 9.530 9.530 8.682 0.848 RESID 17 (D): N 121.300 121.300 123.416 -2.116 RESID 17 (D): HA 4.550 4.550 4.465 0.085 RESID 17 (D): C 179.700 179.700 177.804 1.896 RESID 17 (D): CA 58.000 58.000 57.212 0.788 RESID 17 (D): CB 39.500 39.500 40.711 -1.211 RESID 17 (D): H 9.270 9.270 8.982 0.288 RESID 18 (V): N 120.600 120.600 119.297 1.303 RESID 18 (V): HA 3.680 3.680 3.853 -0.173 RESID 18 (V): C 176.900 176.900 177.011 -0.111 RESID 18 (V): CA 66.500 66.500 65.342 1.158 RESID 18 (V): CB 31.900 31.900 32.276 -0.376 RESID 18 (V): H 8.230 8.230 7.894 0.336 RESID 19 (E): N 121.000 121.000 119.679 1.321 RESID 19 (E): HA 3.740 3.740 4.057 -0.317 RESID 19 (E): C 178.600 178.600 179.219 -0.619 RESID 19 (E): CA 60.000 60.000 59.504 0.496 RESID 19 (E): CB 28.700 28.700 29.352 -0.652 RESID 19 (E): H 8.180 8.180 7.847 0.333 RESID 20 (R): N 118.100 118.100 118.051 0.049 RESID 20 (R): HA 4.300 4.300 4.562 -0.262 RESID 20 (R): C 178.700 178.700 178.582 0.118 RESID 20 (R): CA 59.100 59.100 58.871 0.229 RESID 20 (R): CB 29.700 29.700 30.191 -0.491 RESID 20 (R): H 8.920 8.920 8.794 0.126 RESID 21 (A): N 123.800 123.800 123.067 0.733 RESID 21 (A): HA 4.420 4.420 4.241 0.179 RESID 21 (A): C 179.300 179.300 179.457 -0.157 RESID 21 (A): CA 55.200 55.200 54.861 0.339 RESID 21 (A): CB 17.900 17.900 18.541 -0.641 RESID 21 (A): H 8.060 8.060 7.714 0.346 RESID 22 (I): N 118.200 118.200 119.605 -1.405 RESID 22 (I): HA 3.720 3.720 3.719 0.001 RESID 22 (I): C 177.500 177.500 177.921 -0.421 RESID 22 (I): CA 66.000 66.000 66.118 -0.118 RESID 22 (I): CB 37.400 37.400 37.738 -0.338 RESID 22 (I): H 8.010 8.010 8.216 -0.206 RESID 23 (E): N 120.100 120.100 119.888 0.212 RESID 23 (E): HA 3.960 3.960 4.055 -0.095 RESID 23 (E): C 178.000 178.000 179.013 -1.013 RESID 23 (E): CA 60.300 60.300 60.251 0.049 RESID 23 (E): CB 29.500 29.500 29.614 -0.115 RESID 23 (E): H 8.450 8.450 7.877 0.573 RESID 24 (T): N 117.300 117.300 116.658 0.642 RESID 24 (T): HA 4.010 4.010 4.193 -0.183 RESID 24 (T): C 177.000 177.000 176.915 0.085 RESID 24 (T): CA 67.100 67.100 67.148 -0.048 RESID 24 (T): CB 68.200 68.200 68.566 -0.366 RESID 24 (T): H 8.720 8.720 7.859 0.861 RESID 25 (L): N 123.400 123.400 121.609 1.791 RESID 25 (L): HA 4.280 4.280 4.277 0.003 RESID 25 (L): C 178.200 178.200 178.854 -0.654 RESID 25 (L): CA 59.300 59.300 57.810 1.490 RESID 25 (L): CB 41.700 41.700 41.403 0.298 RESID 25 (L): H 8.150 8.150 7.982 0.168 RESID 26 (I): N 119.500 119.500 121.190 -1.690 RESID 26 (I): HA 4.000 4.000 3.961 0.039 RESID 26 (I): C 177.900 177.900 178.639 -0.739 RESID 26 (I): CA 64.100 64.100 66.063 -1.963 RESID 26 (I): CB 37.300 37.300 37.960 -0.660 RESID 26 (I): H 8.510 8.510 8.565 -0.055 RESID 27 (K): N 120.500 120.500 118.246 2.254 RESID 27 (K): HA 4.150 4.150 4.142 0.008 RESID 27 (K): C 179.600 179.600 179.476 0.124 RESID 27 (K): CA 60.100 60.100 59.363 0.737 RESID 27 (K): CB 32.000 32.000 31.808 0.192 RESID 27 (K): H 9.000 9.000 8.572 0.428 RESID 28 (N): N 117.300 117.300 116.487 0.813 RESID 28 (N): HA 4.560 4.560 4.696 -0.136 RESID 28 (N): C 176.000 176.000 177.359 -1.359 RESID 28 (N): CA 57.700 57.700 55.896 1.804 RESID 28 (N): CB 40.300 40.300 38.849 1.451 RESID 28 (N): H 7.990 7.990 7.910 0.080 RESID 29 (F): N 119.100 119.100 121.774 -2.674 RESID 29 (F): HA 3.910 3.910 3.540 0.370 RESID 29 (F): C 176.200 176.200 177.481 -1.281 RESID 29 (F): CA 61.200 61.200 61.295 -0.095 RESID 29 (F): CB 38.600 38.600 38.771 -0.171 RESID 29 (F): H 7.990 7.990 8.187 -0.197 RESID 30 (H): N 114.700 114.700 117.268 -2.568 RESID 30 (H): HA 4.320 4.320 4.590 -0.270 RESID 30 (H): C 177.400 177.400 176.726 0.674 RESID 30 (H): CA 58.500 58.500 59.112 -0.612 RESID 30 (H): CB 29.600 29.600 29.626 -0.026 RESID 30 (H): H 8.180 8.180 7.657 0.523 RESID 31 (Q): N 118.500 118.500 116.467 2.033 RESID 31 (Q): HA 4.080 4.080 4.077 0.003 RESID 31 (Q): C 176.600 176.600 176.818 -0.218 RESID 31 (Q): CA 57.800 57.800 57.849 -0.049 RESID 31 (Q): CB 28.400 28.400 29.152 -0.752 RESID 31 (Q): H 8.280 8.280 8.169 0.111 RESID 32 (Y): N 115.700 115.700 116.082 -0.382 RESID 32 (Y): HA 4.210 4.210 4.484 -0.274 RESID 32 (Y): C 174.800 174.800 177.188 -2.388 RESID 32 (Y): CA 59.700 59.700 59.278 0.422 RESID 32 (Y): CB 38.700 38.700 40.695 -1.995 RESID 32 (Y): H 7.410 7.410 7.507 -0.097 RESID 33 (S): N 114.000 114.000 118.266 -4.266 RESID 33 (S): HA 4.530 4.530 4.525 0.005 RESID 33 (S): C 175.000 175.000 175.175 -0.175 RESID 33 (S): CA 57.200 57.200 58.849 -1.649 RESID 33 (S): CB 63.200 63.200 60.996 2.204 RESID 33 (S): H 7.260 7.260 8.152 -0.892 RESID 34 (V): N 126.600 126.600 118.074 8.526 RESID 34 (V): HA 4.010 4.010 3.819 0.191 RESID 34 (V): C 177.800 177.800 177.013 0.787 RESID 34 (V): CA 64.400 64.400 65.382 -0.982 RESID 34 (V): CB 32.100 32.100 31.461 0.639 RESID 34 (V): H 8.490 8.490 7.656 0.834 RESID 35 (E): N 122.100 122.100 119.523 2.577 RESID 35 (E): HA 4.250 4.250 4.205 0.045 RESID 35 (E): C 177.800 177.800 178.332 -0.532 RESID 35 (E): CA 57.500 57.500 57.694 -0.194 RESID 35 (E): CB 29.800 29.800 29.972 -0.172 RESID 35 (E): H 8.980 8.980 8.393 0.587 RESID 36 (G): N 108.500 108.500 105.562 2.938 RESID 36 (G): C 175.000 175.000 175.151 -0.151 RESID 36 (G): CA 45.300 45.300 45.452 -0.152 RESID 36 (G): H 8.490 8.490 8.380 0.110 RESID 37 (G): N 108.700 108.700 108.181 0.519 RESID 37 (G): C 174.100 174.100 174.755 -0.655 RESID 37 (G): CA 45.800 45.800 45.118 0.682 RESID 37 (G): H 8.140 8.140 7.594 0.546 RESID 38 (K): N 118.000 118.000 112.542 5.458 RESID 38 (K): HA 4.470 4.470 3.814 0.656 RESID 38 (K): C 176.000 176.000 176.212 -0.212 RESID 38 (K): CA 56.100 56.100 57.998 -1.898 RESID 38 (K): CB 32.700 32.700 31.250 1.450 RESID 38 (K): H 8.050 8.050 8.275 -0.225 RESID 39 (E): N 118.100 118.100 115.221 2.879 RESID 39 (E): HA 4.560 4.560 4.804 -0.244 RESID 39 (E): C 175.600 175.600 174.734 0.866 RESID 39 (E): CA 56.800 56.800 56.322 0.478 RESID 39 (E): CB 30.200 30.200 30.934 -0.734 RESID 39 (E): H 8.630 8.630 8.517 0.113 RESID 40 (T): N 108.100 108.100 108.815 -0.715 RESID 40 (T): HA 5.160 5.160 4.819 0.341 RESID 40 (T): C 173.400 173.400 173.079 0.321 RESID 40 (T): CA 59.300 59.300 59.968 -0.668 RESID 40 (T): CB 72.100 72.100 71.296 0.804 RESID 40 (T): H 7.490 7.490 7.405 0.085 RESID 41 (L): N 120.700 120.700 121.805 -1.105 RESID 41 (L): HA 5.040 5.040 4.676 0.364 RESID 41 (L): C 177.000 177.000 175.202 1.798 RESID 41 (L): CA 53.300 53.300 53.520 -0.220 RESID 41 (L): CB 45.300 45.300 45.328 -0.028 RESID 41 (L): H 8.660 8.660 8.775 -0.115 RESID 42 (T): N 113.500 113.500 110.967 2.533 RESID 42 (T): HA 5.000 5.000 4.934 0.066 RESID 42 (T): C 174.100 174.100 173.663 0.437 RESID 42 (T): CA 59.800 59.800 58.024 1.776 RESID 42 (T): CB 68.100 68.100 70.494 -2.394 RESID 42 (T): H 9.130 9.130 8.121 1.009 RESID 43 (P): HA 4.150 4.150 4.220 -0.070 RESID 43 (P): C 178.600 178.600 178.855 -0.255 RESID 43 (P): CA 66.200 66.200 65.652 0.548 RESID 43 (P): CB 31.700 31.700 31.677 0.023 RESID 44 (S): N 111.600 111.600 113.968 -2.368 RESID 44 (S): HA 4.170 4.170 4.190 -0.020 RESID 44 (S): C 176.200 176.200 176.265 -0.065 RESID 44 (S): CA 61.500 61.500 61.565 -0.065 RESID 44 (S): CB 62.200 62.200 62.737 -0.537 RESID 44 (S): H 8.090 8.090 8.731 -0.641 RESID 45 (E): N 123.900 123.900 121.212 2.688 RESID 45 (E): HA 4.260 4.260 4.249 0.011 RESID 45 (E): C 179.000 179.000 178.477 0.523 RESID 45 (E): CA 59.100 59.100 58.185 0.915 RESID 45 (E): CB 29.700 29.700 29.433 0.267 RESID 45 (E): H 7.700 7.700 7.721 -0.021 RESID 46 (L): N 118.900 118.900 122.694 -3.794 RESID 46 (L): HA 4.080 4.080 3.885 0.195 RESID 46 (L): C 177.600 177.600 178.755 -1.155 RESID 46 (L): CA 57.300 57.300 58.355 -1.055 RESID 46 (L): CB 40.900 40.900 41.906 -1.006 RESID 46 (L): H 8.400 8.400 8.482 -0.082 RESID 47 (R): N 119.300 119.300 118.012 1.288 RESID 47 (R): HA 3.770 3.770 3.849 -0.079 RESID 47 (R): C 178.900 178.900 178.408 0.492 RESID 47 (R): CA 60.000 60.000 59.893 0.107 RESID 47 (R): CB 29.000 29.000 29.849 -0.849 RESID 47 (R): H 8.260 8.260 8.187 0.073 RESID 48 (D): N 122.300 122.300 119.186 3.114 RESID 48 (D): HA 4.430 4.430 4.451 -0.021 RESID 48 (D): C 176.700 176.700 178.553 -1.853 RESID 48 (D): CA 57.500 57.500 57.085 0.415 RESID 48 (D): CB 39.400 39.400 40.998 -1.598 RESID 48 (D): H 8.160 8.160 7.761 0.399 RESID 49 (L): N 122.600 122.600 117.569 5.031 RESID 49 (L): HA 3.170 3.170 3.825 -0.655 RESID 49 (L): C 179.100 179.100 178.098 1.002 RESID 49 (L): CA 59.000 59.000 57.287 1.713 RESID 49 (L): CB 41.300 41.300 40.926 0.374 RESID 49 (L): H 7.980 7.980 7.665 0.316 RESID 50 (V): N 118.200 118.200 120.471 -2.271 RESID 50 (V): HA 3.550 3.550 3.486 0.064 RESID 50 (V): C 178.800 178.800 178.059 0.741 RESID 50 (V): CA 66.400 66.400 67.178 -0.778 RESID 50 (V): CB 31.500 31.500 31.269 0.231 RESID 50 (V): H 8.390 8.390 7.909 0.481 RESID 51 (T): N 115.000 115.000 112.437 2.563 RESID 51 (T): HA 3.990 3.990 4.010 -0.020 RESID 51 (T): C 176.000 176.000 175.684 0.316 RESID 51 (T): CA 65.800 65.800 64.879 0.921 RESID 51 (T): CB 68.900 68.900 68.679 0.221 RESID 51 (T): H 8.480 8.480 7.510 0.970 RESID 52 (Q): N 116.400 116.400 118.810 -2.410 RESID 52 (Q): HA 4.250 4.250 4.332 -0.082 RESID 52 (Q): C 178.300 178.300 177.387 0.913 RESID 52 (Q): CA 57.800 57.800 57.833 -0.033 RESID 52 (Q): CB 28.500 28.500 29.238 -0.738 RESID 52 (Q): H 8.180 8.180 7.596 0.584 RESID 53 (Q): N 112.100 112.100 118.072 -5.972 RESID 53 (Q): HA 4.850 4.850 4.369 0.481 RESID 53 (Q): C 176.900 176.900 176.691 0.209 RESID 53 (Q): CA 55.000 55.000 57.362 -2.362 RESID 53 (Q): CB 28.400 28.400 29.848 -1.448 RESID 53 (Q): H 8.490 8.490 8.269 0.221 RESID 54 (L): N 119.800 119.800 118.379 1.421 RESID 54 (L): HA 5.250 5.250 4.864 0.386 RESID 54 (L): C 176.900 176.900 174.749 2.151 RESID 54 (L): CA 53.900 53.900 52.630 1.270 RESID 54 (L): CB 42.100 42.100 41.375 0.725 RESID 54 (L): H 7.920 7.920 7.785 0.135 RESID 55 (P): HA 4.470 4.470 4.366 0.104 RESID 55 (P): C 178.300 178.300 177.351 0.949 RESID 55 (P): CA 65.300 65.300 64.485 0.815 RESID 55 (P): CB 30.700 30.700 31.605 -0.905 RESID 56 (H): N 116.500 116.500 115.533 0.967 RESID 56 (H): HA 4.590 4.590 4.483 0.107 RESID 56 (H): C 176.300 176.300 176.257 0.043 RESID 56 (H): CA 57.800 57.800 57.922 -0.122 RESID 56 (H): CB 28.300 28.300 29.520 -1.220 RESID 56 (H): H 9.770 9.770 8.186 1.584 RESID 57 (L): N 116.600 116.600 120.368 -3.768 RESID 57 (L): HA 4.330 4.330 4.315 0.015 RESID 57 (L): C 176.400 176.400 175.980 0.420 RESID 57 (L): CA 55.400 55.400 56.137 -0.737 RESID 57 (L): CB 42.500 42.500 42.534 -0.034 RESID 57 (L): H 7.830 7.830 7.785 0.045 RESID 58 (M): N 118.000 118.000 117.892 0.108 RESID 58 (M): HA 4.540 4.540 4.943 -0.403 RESID 58 (M): C 171.600 171.600 173.451 -1.851 RESID 58 (M): CA 53.500 53.500 51.654 1.846 RESID 58 (M): CB 32.700 32.700 34.261 -1.561 RESID 58 (M): H 7.970 7.970 8.109 -0.139 RESID 59 (P): HA 4.450 4.450 4.768 -0.318 RESID 59 (P): C 177.400 177.400 177.898 -0.498 RESID 59 (P): CA 63.100 63.100 62.472 0.628 RESID 59 (P): CB 31.900 31.900 33.078 -1.178 RESID 60 (S): N 114.900 114.900 117.606 -2.706 RESID 60 (S): HA 4.340 4.340 4.026 0.314 RESID 60 (S): C 174.700 174.700 176.072 -1.372 RESID 60 (S): CA 59.100 59.100 61.957 -2.857 RESID 60 (S): CB 63.200 63.200 62.821 0.379 RESID 60 (S): H 8.360 8.360 8.810 -0.450 RESID 61 (N): N 120.800 120.800 118.976 1.824 RESID 61 (N): HA 4.810 4.810 4.505 0.305 RESID 61 (N): C 175.500 175.500 175.966 -0.466 RESID 61 (N): CA 53.000 53.000 55.369 -2.369 RESID 61 (N): CB 37.900 37.900 38.338 -0.438 RESID 61 (N): H 7.990 7.990 8.147 -0.157 RESID 62 (C): N 117.800 117.800 117.448 0.352 RESID 62 (C): HA 4.590 4.590 4.479 0.111 RESID 62 (C): C 175.300 175.300 174.896 0.404 RESID 62 (C): CA 59.200 59.200 59.609 -0.409 RESID 62 (C): CB 27.400 27.400 27.800 -0.400 RESID 62 (C): H 8.260 8.260 7.640 0.620 RESID 63 (G): N 111.300 111.300 110.285 1.015 RESID 63 (G): C 175.600 175.600 175.056 0.544 RESID 63 (G): CA 46.300 46.300 44.905 1.395 RESID 63 (G): H 8.520 8.520 7.890 0.630 RESID 64 (L): N 122.400 122.400 121.181 1.219 RESID 64 (L): HA 4.050 4.050 4.197 -0.147 RESID 64 (L): C 177.900 177.900 177.978 -0.078 RESID 64 (L): CA 57.600 57.600 56.197 1.403 RESID 64 (L): CB 42.000 42.000 41.228 0.772 RESID 64 (L): H 7.910 7.910 8.330 -0.420 RESID 65 (E): N 117.900 117.900 118.831 -0.931 RESID 65 (E): HA 3.910 3.910 3.896 0.014 RESID 65 (E): C 179.100 179.100 177.642 1.458 RESID 65 (E): CA 60.000 60.000 58.546 1.454 RESID 65 (E): CB 28.400 28.400 28.192 0.208 RESID 65 (E): H 8.660 8.660 8.336 0.324 RESID 66 (E): N 120.000 120.000 120.661 -0.661 RESID 66 (E): HA 4.120 4.120 3.991 0.129 RESID 66 (E): C 178.200 178.200 178.352 -0.152 RESID 66 (E): CA 59.100 59.100 59.156 -0.056 RESID 66 (E): CB 29.100 29.100 29.496 -0.396 RESID 66 (E): H 8.220 8.220 8.184 0.036 RESID 67 (K): N 119.300 119.300 115.976 3.324 RESID 67 (K): HA 4.140 4.140 4.165 -0.025 RESID 67 (K): C 179.400 179.400 178.219 1.181 RESID 67 (K): CA 58.900 58.900 57.043 1.857 RESID 67 (K): CB 32.100 32.100 32.055 0.045 RESID 67 (K): H 7.780 7.780 7.597 0.183 RESID 68 (I): N 118.400 118.400 119.284 -0.884 RESID 68 (I): HA 3.720 3.720 3.922 -0.202 RESID 68 (I): C 177.800 177.800 177.074 0.726 RESID 68 (I): CA 64.500 64.500 63.445 1.055 RESID 68 (I): CB 37.300 37.300 38.379 -1.079 RESID 68 (I): H 8.230 8.230 7.336 0.894 RESID 69 (A): N 122.900 122.900 122.583 0.317 RESID 69 (A): HA 4.220 4.220 3.995 0.225 RESID 69 (A): C 179.600 179.600 179.297 0.303 RESID 69 (A): CA 54.400 54.400 55.106 -0.706 RESID 69 (A): CB 17.900 17.900 18.290 -0.390 RESID 69 (A): H 8.070 8.070 8.146 -0.076 RESID 70 (N): N 115.400 115.400 116.295 -0.895 RESID 70 (N): HA 4.870 4.870 4.590 0.280 RESID 70 (N): C 176.500 176.500 177.020 -0.520 RESID 70 (N): CA 54.300 54.300 55.062 -0.762 RESID 70 (N): CB 38.700 38.700 38.643 0.057 RESID 70 (N): H 7.880 7.880 8.411 -0.531 RESID 71 (L): N 120.600 120.600 115.749 4.851 RESID 71 (L): HA 4.330 4.330 4.636 -0.306 RESID 71 (L): C 178.300 178.300 177.796 0.504 RESID 71 (L): CA 56.300 56.300 54.865 1.435 RESID 71 (L): CB 42.300 42.300 42.362 -0.062 RESID 71 (L): H 7.820 7.820 7.433 0.387 RESID 72 (G): N 106.800 106.800 109.451 -2.651 RESID 72 (G): C 174.400 174.400 174.732 -0.332 RESID 72 (G): CA 45.700 45.700 45.026 0.674 RESID 72 (G): H 8.240 8.240 7.773 0.467 RESID 73 (S): N 115.600 115.600 115.832 -0.232 RESID 73 (S): HA 4.570 4.570 4.491 0.079 RESID 73 (S): C 175.000 175.000 174.459 0.541 RESID 73 (S): CA 58.900 58.900 59.337 -0.437 RESID 73 (S): CB 63.600 63.600 64.159 -0.559 RESID 73 (S): H 8.220 8.220 8.389 -0.169 RESID 74 (C): N 119.300 119.300 127.099 -7.799 RESID 74 (C): HA 4.650 4.650 4.800 -0.150 RESID 74 (C): C 174.500 174.500 174.599 -0.099 RESID 74 (C): CA 58.700 58.700 57.848 0.852 RESID 74 (C): CB 27.700 27.700 28.336 -0.636 RESID 74 (C): H 8.260 8.260 8.696 -0.436 RESID 75 (N): N 120.000 120.000 120.775 -0.775 RESID 75 (N): HA 4.840 4.840 4.434 0.406 RESID 75 (N): C 174.700 174.700 176.713 -2.013 RESID 75 (N): CA 53.800 53.800 55.740 -1.940 RESID 75 (N): CB 38.900 38.900 38.566 0.334 RESID 75 (N): H 8.430 8.430 8.704 -0.274 RESID 76 (D): N 119.200 119.200 119.039 0.161 RESID 76 (D): HA 4.670 4.670 4.542 0.128 RESID 76 (D): C 175.500 175.500 177.851 -2.351 RESID 76 (D): CA 54.400 54.400 56.381 -1.981 RESID 76 (D): CB 40.600 40.600 40.905 -0.305 RESID 76 (D): H 8.300 8.300 8.636 -0.336 RESID 77 (S): N 112.800 112.800 114.969 -2.169 RESID 77 (S): HA 4.260 4.260 4.369 -0.109 RESID 77 (S): C 173.300 173.300 174.327 -1.027 RESID 77 (S): CA 59.000 59.000 58.872 0.128 RESID 77 (S): CB 63.100 63.100 63.709 -0.609 RESID 77 (S): H 8.220 8.220 7.687 0.533 RESID 78 (K): N 120.600 120.600 116.754 3.846 RESID 78 (K): HA 4.560 4.560 3.926 0.634 RESID 78 (K): C 175.300 175.300 175.618 -0.318 RESID 78 (K): CA 55.600 55.600 57.411 -1.811 RESID 78 (K): CB 33.300 33.300 31.831 1.469 RESID 78 (K): H 7.930 7.930 7.555 0.375 RESID 79 (L): N 123.700 123.700 121.985 1.715 RESID 79 (L): HA 4.780 4.780 4.674 0.106 RESID 79 (L): C 176.100 176.100 176.286 -0.186 RESID 79 (L): CA 54.200 54.200 54.217 -0.017 RESID 79 (L): CB 42.000 42.000 43.402 -1.402 RESID 79 (L): H 9.020 9.020 8.651 0.369 RESID 80 (E): N 121.200 121.200 117.111 4.089 RESID 80 (E): HA 4.900 4.900 4.797 0.103 RESID 80 (E): C 177.100 177.100 177.242 -0.142 RESID 80 (E): CA 55.200 55.200 54.693 0.507 RESID 80 (E): CB 31.600 31.600 32.809 -1.209 RESID 80 (E): H 8.630 8.630 8.103 0.527 RESID 81 (F): N 123.500 123.500 123.621 -0.121 RESID 81 (F): HA 3.530 3.530 3.267 0.263 RESID 81 (F): C 177.000 177.000 176.678 0.322 RESID 81 (F): CA 62.300 62.300 62.247 0.053 RESID 81 (F): CB 38.500 38.500 39.141 -0.641 RESID 81 (F): H 9.360 9.360 8.636 0.724 RESID 82 (R): N 116.500 116.500 118.598 -2.098 RESID 82 (R): HA 4.040 4.040 4.137 -0.097 RESID 82 (R): C 178.000 178.000 178.187 -0.187 RESID 82 (R): CA 59.200 59.200 59.236 -0.036 RESID 82 (R): CB 29.200 29.200 29.470 -0.270 RESID 82 (R): H 8.940 8.940 8.750 0.190 RESID 83 (S): N 115.700 115.700 114.830 0.870 RESID 83 (S): HA 4.510 4.510 4.313 0.197 RESID 83 (S): C 175.800 175.800 176.580 -0.780 RESID 83 (S): CA 61.700 61.700 61.897 -0.197 RESID 83 (S): CB 62.700 62.700 62.555 0.145 RESID 83 (S): H 7.610 7.610 7.864 -0.254 RESID 84 (F): N 122.200 122.200 123.739 -1.539 RESID 84 (F): HA 4.220 4.220 4.289 -0.069 RESID 84 (F): C 175.000 175.000 176.749 -1.749 RESID 84 (F): CA 60.000 60.000 61.033 -1.033 RESID 84 (F): CB 39.200 39.200 39.270 -0.070 RESID 84 (F): H 7.490 7.490 7.585 -0.095 RESID 85 (W): N 120.700 120.700 120.290 0.410 RESID 85 (W): HA 3.760 3.760 4.204 -0.444 RESID 85 (W): CA 59.800 59.800 60.821 -1.021 RESID 85 (W): CB 29.200 29.200 29.821 -0.621 RESID 85 (W): H 8.770 8.770 8.380 0.390 RESID 86 (E): N 119.100 119.100 117.238 1.862 RESID 86 (E): HA 4.080 4.080 3.960 0.120 RESID 86 (E): C 179.100 179.100 178.922 0.178 RESID 86 (E): CA 59.300 59.300 59.536 -0.236 RESID 86 (E): CB 29.500 29.500 29.191 0.309 RESID 86 (E): H 8.150 8.150 8.523 -0.373 RESID 87 (L): N 120.800 120.800 119.210 1.590 RESID 87 (L): HA 4.050 4.050 4.127 -0.077 RESID 87 (L): C 178.900 178.900 178.297 0.603 RESID 87 (L): CA 57.900 57.900 57.252 0.648 RESID 87 (L): CB 41.300 41.300 41.896 -0.596 RESID 87 (L): H 7.600 7.600 7.421 0.179 RESID 88 (I): N 115.200 115.200 120.014 -4.814 RESID 88 (I): HA 3.580 3.580 3.466 0.114 RESID 88 (I): C 177.300 177.300 177.461 -0.161 RESID 88 (I): CA 63.000 63.000 64.912 -1.913 RESID 88 (I): CB 35.600 35.600 36.918 -1.318 RESID 88 (I): H 7.960 7.960 7.278 0.682 RESID 89 (G): N 108.100 108.100 107.817 0.283 RESID 89 (G): C 175.700 175.700 174.701 0.999 RESID 89 (G): CA 45.400 45.400 46.958 -1.558 RESID 89 (G): H 7.620 7.620 7.844 -0.224 RESID 90 (E): N 120.000 120.000 120.383 -0.383 RESID 90 (E): HA 3.960 3.960 4.119 -0.159 RESID 90 (E): C 179.100 179.100 178.597 0.503 RESID 90 (E): CA 58.200 58.200 57.833 0.367 RESID 90 (E): CB 28.800 28.800 29.817 -1.017 RESID 90 (E): H 7.410 7.410 7.435 -0.025 RESID 91 (A): N 122.400 122.400 122.533 -0.133 RESID 91 (A): HA 4.020 4.020 3.980 0.040 RESID 91 (A): C 178.700 178.700 179.041 -0.341 RESID 91 (A): CA 54.000 54.000 54.802 -0.802 RESID 91 (A): CB 18.000 18.000 18.342 -0.342 RESID 91 (A): H 7.610 7.610 8.088 -0.478 RESID 92 (A): N 118.000 118.000 117.792 0.208 RESID 92 (A): HA 3.670 3.670 4.485 -0.815 RESID 92 (A): C 177.900 177.900 177.988 -0.088 RESID 92 (A): CA 53.900 53.900 53.535 0.365 RESID 92 (A): CB 17.900 17.900 18.349 -0.449 RESID 92 (A): H 7.740 7.740 8.126 -0.386 RESID 93 (K): N 114.600 114.600 117.960 -3.360 RESID 93 (K): HA 3.770 3.770 4.259 -0.489 RESID 93 (K): C 177.000 177.000 178.180 -1.180 RESID 93 (K): CA 57.500 57.500 58.079 -0.579 RESID 93 (K): CB 31.800 31.800 32.671 -0.871 RESID 93 (K): H 7.200 7.200 7.936 -0.736 RESID 94 (S): N 113.000 113.000 114.963 -1.963 RESID 94 (S): HA 4.450 4.450 4.340 0.110 RESID 94 (S): C 174.500 174.500 175.221 -0.721 RESID 94 (S): CA 58.800 58.800 60.761 -1.961 RESID 94 (S): CB 63.900 63.900 63.975 -0.075 RESID 94 (S): H 7.530 7.530 7.808 -0.278 RESID 95 (V): N 122.100 122.100 119.696 2.404 RESID 95 (V): HA 3.940 3.940 4.313 -0.373 RESID 95 (V): C 175.400 175.400 173.680 1.720 RESID 95 (V): CA 63.200 63.200 61.500 1.700 RESID 95 (V): CB 31.500 31.500 34.855 -3.355 RESID 95 (V): H 7.440 7.440 7.947 -0.507 RESID 96 (K): N 126.300 126.300 124.421 1.879 RESID 96 (K): HA 4.400 4.400 4.656 -0.256 RESID 96 (K): C 176.000 176.000 175.233 0.767 RESID 96 (K): CA 55.500 55.500 54.613 0.887 RESID 96 (K): CB 32.500 32.500 34.672 -2.172 RESID 96 (K): H 8.470 8.470 8.016 0.454 RESID 97 (L): N 123.400 123.400 122.470 0.930 RESID 97 (L): HA 4.410 4.410 4.266 0.144 RESID 97 (L): C 176.700 176.700 178.190 -1.490 RESID 97 (L): CA 54.400 54.400 55.676 -1.276 RESID 97 (L): CB 42.300 42.300 42.337 -0.037 RESID 97 (L): H 8.140 8.140 8.502 -0.362 RESID 98 (E): N 121.400 121.400 125.004 -3.604 RESID 98 (E): HA 4.340 4.340 4.046 0.294 RESID 98 (E): C 175.900 175.900 176.045 -0.145 RESID 98 (E): CA 56.200 56.200 58.037 -1.837 RESID 98 (E): CB 30.100 30.100 29.890 0.211 RESID 98 (E): H 8.320 8.320 8.703 -0.383 RESID 99 (R): N 122.800 122.800 119.344 3.456 RESID 99 (R): HA 4.810 4.810 4.601 0.209 RESID 99 (R): C 173.900 173.900 174.080 -0.180 RESID 99 (R): CA 53.600 53.600 54.192 -0.592 RESID 99 (R): CB 29.900 29.900 30.567 -0.667 RESID 99 (R): H 8.280 8.280 7.459 0.821 RESID 100 (P): HA 4.520 4.520 4.516 0.004 RESID 100 (P): C 176.700 176.700 176.882 -0.182 RESID 100 (P): CA 62.800 62.800 62.529 0.271 RESID 100 (P): CB 31.700 31.700 32.235 -0.535 RESID 101 (V): N 120.500 120.500 116.476 4.024 RESID 101 (V): HA 4.130 4.130 4.211 -0.081 RESID 101 (V): C 176.000 176.000 175.696 0.304 RESID 101 (V): CA 62.100 62.100 62.163 -0.064 RESID 101 (V): CB 32.200 32.200 32.231 -0.031 RESID 101 (V): H 8.230 8.230 8.150 0.080 RESID 102 (R): N 124.600 124.600 125.595 -0.995 RESID 102 (R): HA 4.420 4.420 4.213 0.207 RESID 102 (R): C 176.400 176.400 176.630 -0.230 RESID 102 (R): CA 55.900 55.900 56.117 -0.217 RESID 102 (R): CB 30.700 30.700 30.509 0.191 RESID 102 (R): H 8.390 8.390 8.218 0.172 RESID 103 (G): N 110.400 110.400 107.547 2.853 RESID 103 (G): C 172.900 172.900 174.324 -1.424 RESID 103 (G): CA 45.000 45.000 45.211 -0.211 RESID 103 (G): H 8.400 8.400 8.501 -0.101 N HA C CA CB H RESID 6 (S): 2.800 -0.020 -0.784 0.342 -0.614 0.705 RESID 7 (A): -2.555 0.263 -0.973 0.169 0.437 0.028 RESID 8 (N): 0.746 0.256 0.443 -0.043 -0.005 -0.035 RESID 9 (A): 1.873 0.257 0.412 -0.848 0.487 -0.328 RESID 10 (E): 1.861 0.129 -0.537 -0.625 -0.038 -0.225 RESID 11 (D): 3.581 0.021 0.092 0.433 -0.321 0.363 RESID 12 (A): 0.966 0.769 -0.233 -1.200 1.689 0.208 RESID 13 (Q): 1.854 0.391 -0.217 -2.177 1.605 -0.285 RESID 14 (E): 2.064 -0.004 -0.435 -0.620 -0.084 0.244 RESID 15 (F): 2.216 0.046 -0.150 -0.042 0.295 0.504 RESID 16 (S): 1.278 0.447 -0.853 -0.553 0.974 0.848 RESID 17 (D): -2.116 0.085 1.896 0.788 -1.211 0.288 RESID 18 (V): 1.303 -0.173 -0.111 1.158 -0.376 0.336 RESID 19 (E): 1.321 -0.317 -0.619 0.496 -0.652 0.333 RESID 20 (R): 0.049 -0.262 0.118 0.229 -0.491 0.126 RESID 21 (A): 0.733 0.179 -0.157 0.339 -0.641 0.346 RESID 22 (I): -1.405 0.001 -0.421 -0.118 -0.338 -0.206 RESID 23 (E): 0.212 -0.095 -1.013 0.049 -0.115 0.573 RESID 24 (T): 0.642 -0.183 0.085 -0.048 -0.366 0.861 RESID 25 (L): 1.791 0.003 -0.654 1.490 0.298 0.168 RESID 26 (I): -1.690 0.039 -0.739 -1.963 -0.660 -0.055 RESID 27 (K): 2.254 0.008 0.124 0.737 0.192 0.428 RESID 28 (N): 0.813 -0.136 -1.359 1.804 1.451 0.080 RESID 29 (F): -2.674 0.370 -1.281 -0.095 -0.171 -0.197 RESID 30 (H): -2.568 -0.270 0.674 -0.612 -0.026 0.523 RESID 31 (Q): 2.033 0.003 -0.218 -0.049 -0.752 0.111 RESID 32 (Y): -0.382 -0.274 -2.388 0.422 -1.995 -0.097 RESID 33 (S): -4.266 0.005 -0.175 -1.649 2.204 -0.892 RESID 34 (V): 8.526 0.191 0.787 -0.982 0.639 0.834 RESID 35 (E): 2.577 0.045 -0.532 -0.194 -0.172 0.587 RESID 36 (G): 2.938 ----- -0.151 -0.152 ----- 0.110 RESID 37 (G): 0.519 ----- -0.655 0.682 ----- 0.546 RESID 38 (K): 5.458 0.656 -0.212 -1.898 1.450 -0.225 RESID 39 (E): 2.879 -0.244 0.866 0.478 -0.734 0.113 RESID 40 (T): -0.715 0.341 0.321 -0.668 0.804 0.085 RESID 41 (L): -1.105 0.364 1.798 -0.220 -0.028 -0.115 RESID 42 (T): 2.533 0.066 0.437 1.776 -2.394 1.009 RESID 43 (P): ----- -0.070 -0.255 0.548 0.023 ----- RESID 44 (S): -2.368 -0.020 -0.065 -0.065 -0.537 -0.641 RESID 45 (E): 2.688 0.011 0.523 0.915 0.267 -0.021 RESID 46 (L): -3.794 0.195 -1.155 -1.055 -1.006 -0.082 RESID 47 (R): 1.288 -0.079 0.492 0.107 -0.849 0.073 RESID 48 (D): 3.114 -0.021 -1.853 0.415 -1.598 0.399 RESID 49 (L): 5.031 -0.655 1.002 1.713 0.374 0.316 RESID 50 (V): -2.271 0.064 0.741 -0.778 0.231 0.481 RESID 51 (T): 2.563 -0.020 0.316 0.921 0.221 0.970 RESID 52 (Q): -2.410 -0.082 0.913 -0.033 -0.738 0.584 RESID 53 (Q): -5.972 0.481 0.209 -2.362 -1.448 0.221 RESID 54 (L): 1.421 0.386 2.151 1.270 0.725 0.135 RESID 55 (P): ----- 0.104 0.949 0.815 -0.905 ----- RESID 56 (H): 0.967 0.107 0.043 -0.122 -1.220 1.584 RESID 57 (L): -3.768 0.015 0.420 -0.737 -0.034 0.045 RESID 58 (M): 0.108 -0.403 -1.851 1.846 -1.561 -0.139 RESID 59 (P): ----- -0.318 -0.498 0.628 -1.178 ----- RESID 60 (S): -2.706 0.314 -1.372 -2.857 0.379 -0.450 RESID 61 (N): 1.824 0.305 -0.466 -2.369 -0.438 -0.157 RESID 62 (C): 0.352 0.111 0.404 -0.409 -0.400 0.620 RESID 63 (G): 1.015 ----- 0.544 1.395 ----- 0.630 RESID 64 (L): 1.219 -0.147 -0.078 1.403 0.772 -0.420 RESID 65 (E): -0.931 0.014 1.458 1.454 0.208 0.324 RESID 66 (E): -0.661 0.129 -0.152 -0.056 -0.396 0.036 RESID 67 (K): 3.324 -0.025 1.181 1.857 0.045 0.183 RESID 68 (I): -0.884 -0.202 0.726 1.055 -1.079 0.894 RESID 69 (A): 0.317 0.225 0.303 -0.706 -0.390 -0.076 RESID 70 (N): -0.895 0.280 -0.520 -0.762 0.057 -0.531 RESID 71 (L): 4.851 -0.306 0.504 1.435 -0.062 0.387 RESID 72 (G): -2.651 ----- -0.332 0.674 ----- 0.467 RESID 73 (S): -0.232 0.079 0.541 -0.437 -0.559 -0.169 RESID 74 (C): -7.799 -0.150 -0.099 0.852 -0.636 -0.436 RESID 75 (N): -0.775 0.406 -2.013 -1.940 0.334 -0.274 RESID 76 (D): 0.161 0.128 -2.351 -1.981 -0.305 -0.336 RESID 77 (S): -2.169 -0.109 -1.027 0.128 -0.609 0.533 RESID 78 (K): 3.846 0.634 -0.318 -1.811 1.469 0.375 RESID 79 (L): 1.715 0.106 -0.186 -0.017 -1.402 0.369 RESID 80 (E): 4.089 0.103 -0.142 0.507 -1.209 0.527 RESID 81 (F): -0.121 0.263 0.322 0.053 -0.641 0.724 RESID 82 (R): -2.098 -0.097 -0.187 -0.036 -0.270 0.190 RESID 83 (S): 0.870 0.197 -0.780 -0.197 0.145 -0.254 RESID 84 (F): -1.539 -0.069 -1.749 -1.033 -0.070 -0.095 RESID 85 (W): 0.410 -0.444 ----- -1.021 -0.621 0.390 RESID 86 (E): 1.862 0.120 0.178 -0.236 0.309 -0.373 RESID 87 (L): 1.590 -0.077 0.603 0.648 -0.596 0.179 RESID 88 (I): -4.814 0.114 -0.161 -1.913 -1.318 0.682 RESID 89 (G): 0.283 ----- 0.999 -1.558 ----- -0.224 RESID 90 (E): -0.383 -0.159 0.503 0.367 -1.017 -0.025 RESID 91 (A): -0.133 0.040 -0.341 -0.802 -0.342 -0.478 RESID 92 (A): 0.208 -0.815 -0.088 0.365 -0.449 -0.386 RESID 93 (K): -3.360 -0.489 -1.180 -0.579 -0.871 -0.736 RESID 94 (S): -1.963 0.110 -0.721 -1.961 -0.075 -0.278 RESID 95 (V): 2.404 -0.373 1.720 1.700 -3.355 -0.507 RESID 96 (K): 1.879 -0.256 0.767 0.887 -2.172 0.454 RESID 97 (L): 0.930 0.144 -1.490 -1.276 -0.037 -0.362 RESID 98 (E): -3.604 0.294 -0.145 -1.837 0.211 -0.383 RESID 99 (R): 3.456 0.209 -0.180 -0.592 -0.667 0.821 RESID 100 (P): ----- 0.004 -0.182 0.271 -0.535 ----- RESID 101 (V): 4.024 -0.081 0.304 -0.064 -0.031 0.080 RESID 102 (R): -0.995 0.207 -0.230 -0.217 0.191 0.172 RESID 103 (G): 2.853 ----- -1.424 -0.211 ----- -0.101 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 95 Average Difference: -0.377 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 95 Average Difference: -0.013 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 98 Average Difference: 0.134 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 99 Average Difference: 0.113 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 93 Average Difference: 0.267 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 95 Average Difference: -0.143 +/- 0.439 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 121.639 2.461 RESID 5 (R): HA 4.050 4.050 4.508 -0.458 RESID 5 (R): C 173.800 173.800 174.976 -1.176 RESID 5 (R): CA 56.000 56.000 56.361 -0.361 RESID 5 (R): CB 30.700 30.700 31.700 -1.000 RESID 5 (R): H 8.570 8.570 8.554 0.016 RESID 6 (S): N 117.500 117.500 120.978 -3.478 RESID 6 (S): HA 4.510 4.510 4.772 -0.262 RESID 6 (S): C 174.100 174.100 172.537 1.563 RESID 6 (S): CA 58.000 58.000 58.486 -0.486 RESID 6 (S): CB 63.700 63.700 65.398 -1.698 RESID 6 (S): H 8.370 8.370 8.834 -0.464 RESID 7 (A): N 125.900 125.900 126.199 -0.299 RESID 7 (A): HA 4.400 4.400 4.677 -0.277 RESID 7 (A): C 177.200 177.200 176.834 0.366 RESID 7 (A): CA 52.600 52.600 51.912 0.688 RESID 7 (A): CB 19.000 19.000 19.536 -0.536 RESID 7 (A): H 8.410 8.410 8.223 0.187 RESID 8 (N): N 117.400 117.400 119.609 -2.209 RESID 8 (N): HA 4.770 4.770 4.660 0.110 RESID 8 (N): C 174.900 174.900 175.395 -0.495 RESID 8 (N): CA 52.900 52.900 53.302 -0.402 RESID 8 (N): CB 38.800 38.800 38.985 -0.185 RESID 8 (N): H 8.360 8.360 8.154 0.206 RESID 9 (A): N 124.400 124.400 122.855 1.545 RESID 9 (A): HA 4.350 4.350 4.045 0.304 RESID 9 (A): C 177.800 177.800 177.449 0.351 RESID 9 (A): CA 52.700 52.700 53.328 -0.628 RESID 9 (A): CB 18.900 18.900 17.438 1.462 RESID 9 (A): H 8.270 8.270 8.530 -0.260 RESID 10 (E): N 119.300 119.300 117.662 1.638 RESID 10 (E): HA 4.310 4.310 4.300 0.010 RESID 10 (E): C 176.400 176.400 176.338 0.062 RESID 10 (E): CA 56.900 56.900 57.136 -0.236 RESID 10 (E): CB 29.600 29.600 30.815 -1.215 RESID 10 (E): H 8.470 8.470 8.585 -0.115 RESID 11 (D): N 120.600 120.600 117.337 3.263 RESID 11 (D): HA 4.610 4.610 4.648 -0.038 RESID 11 (D): C 176.100 176.100 175.927 0.173 RESID 11 (D): CA 54.300 54.300 53.488 0.812 RESID 11 (D): CB 40.800 40.800 41.471 -0.671 RESID 11 (D): H 8.200 8.200 8.356 -0.156 RESID 12 (A): N 123.800 123.800 123.260 0.540 RESID 12 (A): HA 4.090 4.090 3.757 0.333 RESID 12 (A): C 177.800 177.800 176.838 0.962 RESID 12 (A): CA 52.500 52.500 53.328 -0.828 RESID 12 (A): CB 18.800 18.800 18.014 0.786 RESID 12 (A): H 8.070 8.070 7.841 0.229 RESID 13 (Q): N 118.500 118.500 117.700 0.800 RESID 13 (Q): HA 4.270 4.270 4.395 -0.125 RESID 13 (Q): C 175.700 175.700 176.363 -0.663 RESID 13 (Q): CA 55.900 55.900 56.326 -0.426 RESID 13 (Q): CB 29.100 29.100 29.919 -0.819 RESID 13 (Q): H 8.230 8.230 8.406 -0.176 RESID 14 (E): N 120.600 120.600 118.784 1.816 RESID 14 (E): HA 4.300 4.300 4.533 -0.233 RESID 14 (E): C 175.800 175.800 175.655 0.145 RESID 14 (E): CA 55.800 55.800 56.467 -0.667 RESID 14 (E): CB 29.900 29.900 30.789 -0.889 RESID 14 (E): H 8.100 8.100 8.312 -0.212 RESID 15 (F): N 121.100 121.100 119.869 1.231 RESID 15 (F): HA 4.880 4.880 4.755 0.125 RESID 15 (F): C 176.900 176.900 176.711 0.189 RESID 15 (F): CA 55.300 55.300 55.404 -0.104 RESID 15 (F): CB 39.300 39.300 39.894 -0.594 RESID 15 (F): H 8.030 8.030 7.897 0.133 RESID 16 (S): N 119.400 119.400 118.107 1.293 RESID 16 (S): HA 4.850 4.850 4.379 0.471 RESID 16 (S): C 174.800 174.800 175.640 -0.840 RESID 16 (S): CA 57.000 57.000 59.376 -2.376 RESID 16 (S): CB 65.600 65.600 64.345 1.255 RESID 16 (S): H 9.530 9.530 8.909 0.621 RESID 17 (D): N 121.300 121.300 123.177 -1.877 RESID 17 (D): HA 4.550 4.550 4.458 0.092 RESID 17 (D): C 179.700 179.700 178.581 1.119 RESID 17 (D): CA 58.000 58.000 57.610 0.390 RESID 17 (D): CB 39.500 39.500 40.514 -1.014 RESID 17 (D): H 9.270 9.270 8.955 0.315 RESID 18 (V): N 120.600 120.600 119.558 1.042 RESID 18 (V): HA 3.680 3.680 3.930 -0.250 RESID 18 (V): C 176.900 176.900 177.135 -0.235 RESID 18 (V): CA 66.500 66.500 65.189 1.311 RESID 18 (V): CB 31.900 31.900 32.097 -0.197 RESID 18 (V): H 8.230 8.230 7.961 0.269 RESID 19 (E): N 121.000 121.000 118.956 2.044 RESID 19 (E): HA 3.740 3.740 4.274 -0.534 RESID 19 (E): C 178.600 178.600 178.572 0.028 RESID 19 (E): CA 60.000 60.000 58.859 1.141 RESID 19 (E): CB 28.700 28.700 29.760 -1.060 RESID 19 (E): H 8.180 8.180 7.855 0.325 RESID 20 (R): N 118.100 118.100 117.241 0.859 RESID 20 (R): HA 4.300 4.300 4.352 -0.052 RESID 20 (R): C 178.700 178.700 178.116 0.584 RESID 20 (R): CA 59.100 59.100 58.580 0.520 RESID 20 (R): CB 29.700 29.700 30.225 -0.525 RESID 20 (R): H 8.920 8.920 8.170 0.750 RESID 21 (A): N 123.800 123.800 123.387 0.413 RESID 21 (A): HA 4.420 4.420 4.172 0.248 RESID 21 (A): C 179.300 179.300 179.542 -0.242 RESID 21 (A): CA 55.200 55.200 54.898 0.302 RESID 21 (A): CB 17.900 17.900 18.395 -0.495 RESID 21 (A): H 8.060 8.060 7.921 0.139 RESID 22 (I): N 118.200 118.200 117.758 0.442 RESID 22 (I): HA 3.720 3.720 3.739 -0.019 RESID 22 (I): C 177.500 177.500 178.353 -0.853 RESID 22 (I): CA 66.000 66.000 65.761 0.239 RESID 22 (I): CB 37.400 37.400 37.783 -0.383 RESID 22 (I): H 8.010 8.010 7.797 0.213 RESID 23 (E): N 120.100 120.100 119.954 0.146 RESID 23 (E): HA 3.960 3.960 4.031 -0.071 RESID 23 (E): C 178.000 178.000 178.972 -0.972 RESID 23 (E): CA 60.300 60.300 59.747 0.553 RESID 23 (E): CB 29.500 29.500 29.601 -0.101 RESID 23 (E): H 8.450 8.450 8.075 0.375 RESID 24 (T): N 117.300 117.300 117.113 0.187 RESID 24 (T): HA 4.010 4.010 4.019 -0.009 RESID 24 (T): C 177.000 177.000 176.630 0.370 RESID 24 (T): CA 67.100 67.100 67.284 -0.184 RESID 24 (T): CB 68.200 68.200 68.909 -0.709 RESID 24 (T): H 8.720 8.720 8.353 0.367 RESID 25 (L): N 123.400 123.400 119.263 4.137 RESID 25 (L): HA 4.280 4.280 4.448 -0.168 RESID 25 (L): C 178.200 178.200 178.472 -0.272 RESID 25 (L): CA 59.300 59.300 58.050 1.250 RESID 25 (L): CB 41.700 41.700 41.683 0.017 RESID 25 (L): H 8.150 8.150 7.894 0.256 RESID 26 (I): N 119.500 119.500 120.784 -1.284 RESID 26 (I): HA 4.000 4.000 3.747 0.253 RESID 26 (I): C 177.900 177.900 178.637 -0.737 RESID 26 (I): CA 64.100 64.100 63.708 0.392 RESID 26 (I): CB 37.300 37.300 36.957 0.343 RESID 26 (I): H 8.510 8.510 7.953 0.557 RESID 27 (K): N 120.500 120.500 119.308 1.192 RESID 27 (K): HA 4.150 4.150 4.316 -0.166 RESID 27 (K): C 179.600 179.600 178.765 0.835 RESID 27 (K): CA 60.100 60.100 58.815 1.285 RESID 27 (K): CB 32.000 32.000 31.592 0.408 RESID 27 (K): H 9.000 9.000 8.654 0.346 RESID 28 (N): N 117.300 117.300 117.363 -0.063 RESID 28 (N): HA 4.560 4.560 4.649 -0.089 RESID 28 (N): C 176.000 176.000 177.077 -1.077 RESID 28 (N): CA 57.700 57.700 56.180 1.520 RESID 28 (N): CB 40.300 40.300 38.389 1.911 RESID 28 (N): H 7.990 7.990 7.613 0.377 RESID 29 (F): N 119.100 119.100 122.390 -3.290 RESID 29 (F): HA 3.910 3.910 3.519 0.391 RESID 29 (F): C 176.200 176.200 177.366 -1.166 RESID 29 (F): CA 61.200 61.200 61.828 -0.628 RESID 29 (F): CB 38.600 38.600 38.580 0.020 RESID 29 (F): H 7.990 7.990 8.111 -0.121 RESID 30 (H): N 114.700 114.700 115.965 -1.265 RESID 30 (H): HA 4.320 4.320 4.749 -0.429 RESID 30 (H): C 177.400 177.400 177.007 0.393 RESID 30 (H): CA 58.500 58.500 58.641 -0.141 RESID 30 (H): CB 29.600 29.600 29.464 0.136 RESID 30 (H): H 8.180 8.180 7.674 0.506 RESID 31 (Q): N 118.500 118.500 117.360 1.140 RESID 31 (Q): HA 4.080 4.080 4.251 -0.171 RESID 31 (Q): C 176.600 176.600 177.259 -0.659 RESID 31 (Q): CA 57.800 57.800 57.977 -0.177 RESID 31 (Q): CB 28.400 28.400 28.999 -0.599 RESID 31 (Q): H 8.280 8.280 8.372 -0.092 RESID 32 (Y): N 115.700 115.700 117.816 -2.116 RESID 32 (Y): HA 4.210 4.210 4.402 -0.192 RESID 32 (Y): C 174.800 174.800 176.616 -1.816 RESID 32 (Y): CA 59.700 59.700 59.528 0.172 RESID 32 (Y): CB 38.700 38.700 39.548 -0.848 RESID 32 (Y): H 7.410 7.410 7.860 -0.450 RESID 33 (S): N 114.000 114.000 117.179 -3.179 RESID 33 (S): HA 4.530 4.530 4.553 -0.023 RESID 33 (S): C 175.000 175.000 174.641 0.359 RESID 33 (S): CA 57.200 57.200 58.834 -1.634 RESID 33 (S): CB 63.200 63.200 61.042 2.158 RESID 33 (S): H 7.260 7.260 8.247 -0.987 RESID 34 (V): N 126.600 126.600 117.137 9.463 RESID 34 (V): HA 4.010 4.010 4.010 -0.000 RESID 34 (V): C 177.800 177.800 177.250 0.550 RESID 34 (V): CA 64.400 64.400 64.063 0.337 RESID 34 (V): CB 32.100 32.100 31.914 0.186 RESID 34 (V): H 8.490 8.490 7.928 0.562 RESID 35 (E): N 122.100 122.100 120.589 1.511 RESID 35 (E): HA 4.250 4.250 4.196 0.054 RESID 35 (E): C 177.800 177.800 178.315 -0.515 RESID 35 (E): CA 57.500 57.500 57.976 -0.476 RESID 35 (E): CB 29.800 29.800 29.735 0.065 RESID 35 (E): H 8.980 8.980 8.673 0.307 RESID 36 (G): N 108.500 108.500 105.498 3.002 RESID 36 (G): C 175.000 175.000 174.847 0.153 RESID 36 (G): CA 45.300 45.300 44.876 0.424 RESID 36 (G): H 8.490 8.490 8.198 0.292 RESID 37 (G): N 108.700 108.700 107.696 1.004 RESID 37 (G): C 174.100 174.100 174.859 -0.759 RESID 37 (G): CA 45.800 45.800 45.369 0.431 RESID 37 (G): H 8.140 8.140 7.361 0.779 RESID 38 (K): N 118.000 118.000 114.755 3.245 RESID 38 (K): HA 4.470 4.470 3.805 0.665 RESID 38 (K): C 176.000 176.000 176.234 -0.234 RESID 38 (K): CA 56.100 56.100 59.256 -3.156 RESID 38 (K): CB 32.700 32.700 32.138 0.562 RESID 38 (K): H 8.050 8.050 8.608 -0.558 RESID 39 (E): N 118.100 118.100 114.525 3.575 RESID 39 (E): HA 4.560 4.560 4.789 -0.229 RESID 39 (E): C 175.600 175.600 175.918 -0.318 RESID 39 (E): CA 56.800 56.800 56.780 0.020 RESID 39 (E): CB 30.200 30.200 32.476 -2.276 RESID 39 (E): H 8.630 8.630 7.891 0.739 RESID 40 (T): N 108.100 108.100 110.890 -2.790 RESID 40 (T): HA 5.160 5.160 4.877 0.283 RESID 40 (T): C 173.400 173.400 172.798 0.602 RESID 40 (T): CA 59.300 59.300 59.959 -0.659 RESID 40 (T): CB 72.100 72.100 71.901 0.199 RESID 40 (T): H 7.490 7.490 7.953 -0.463 RESID 41 (L): N 120.700 120.700 122.380 -1.680 RESID 41 (L): HA 5.040 5.040 4.401 0.639 RESID 41 (L): C 177.000 177.000 175.255 1.745 RESID 41 (L): CA 53.300 53.300 53.956 -0.656 RESID 41 (L): CB 45.300 45.300 45.659 -0.359 RESID 41 (L): H 8.660 8.660 8.402 0.258 RESID 42 (T): N 113.500 113.500 116.727 -3.227 RESID 42 (T): HA 5.000 5.000 4.935 0.065 RESID 42 (T): C 174.100 174.100 173.855 0.245 RESID 42 (T): CA 59.800 59.800 59.500 0.300 RESID 42 (T): CB 68.100 68.100 69.287 -1.187 RESID 42 (T): H 9.130 9.130 9.192 -0.062 RESID 43 (P): HA 4.150 4.150 4.127 0.023 RESID 43 (P): C 178.600 178.600 178.811 -0.211 RESID 43 (P): CA 66.200 66.200 65.975 0.224 RESID 43 (P): CB 31.700 31.700 31.648 0.052 RESID 44 (S): N 111.600 111.600 110.478 1.122 RESID 44 (S): HA 4.170 4.170 4.282 -0.112 RESID 44 (S): C 176.200 176.200 175.790 0.410 RESID 44 (S): CA 61.500 61.500 60.708 0.792 RESID 44 (S): CB 62.200 62.200 62.746 -0.546 RESID 44 (S): H 8.090 8.090 8.536 -0.446 RESID 45 (E): N 123.900 123.900 121.450 2.450 RESID 45 (E): HA 4.260 4.260 4.306 -0.046 RESID 45 (E): C 179.000 179.000 178.158 0.842 RESID 45 (E): CA 59.100 59.100 57.761 1.339 RESID 45 (E): CB 29.700 29.700 29.942 -0.242 RESID 45 (E): H 7.700 7.700 7.706 -0.006 RESID 46 (L): N 118.900 118.900 122.973 -4.073 RESID 46 (L): HA 4.080 4.080 4.025 0.055 RESID 46 (L): C 177.600 177.600 178.660 -1.060 RESID 46 (L): CA 57.300 57.300 58.169 -0.869 RESID 46 (L): CB 40.900 40.900 42.027 -1.127 RESID 46 (L): H 8.400 8.400 8.600 -0.200 RESID 47 (R): N 119.300 119.300 118.077 1.223 RESID 47 (R): HA 3.770 3.770 4.011 -0.241 RESID 47 (R): C 178.900 178.900 178.039 0.861 RESID 47 (R): CA 60.000 60.000 58.920 1.080 RESID 47 (R): CB 29.000 29.000 30.009 -1.009 RESID 47 (R): H 8.260 8.260 7.974 0.286 RESID 48 (D): N 122.300 122.300 119.357 2.943 RESID 48 (D): HA 4.430 4.430 4.592 -0.162 RESID 48 (D): C 176.700 176.700 178.170 -1.470 RESID 48 (D): CA 57.500 57.500 57.117 0.383 RESID 48 (D): CB 39.400 39.400 41.302 -1.902 RESID 48 (D): H 8.160 8.160 7.461 0.699 RESID 49 (L): N 122.600 122.600 118.905 3.695 RESID 49 (L): HA 3.170 3.170 3.876 -0.706 RESID 49 (L): C 179.100 179.100 178.376 0.724 RESID 49 (L): CA 59.000 59.000 57.778 1.222 RESID 49 (L): CB 41.300 41.300 41.059 0.241 RESID 49 (L): H 7.980 7.980 8.058 -0.078 RESID 50 (V): N 118.200 118.200 119.971 -1.771 RESID 50 (V): HA 3.550 3.550 3.640 -0.090 RESID 50 (V): C 178.800 178.800 178.151 0.649 RESID 50 (V): CA 66.400 66.400 67.209 -0.809 RESID 50 (V): CB 31.500 31.500 31.127 0.373 RESID 50 (V): H 8.390 8.390 7.577 0.813 RESID 51 (T): N 115.000 115.000 113.805 1.195 RESID 51 (T): HA 3.990 3.990 4.135 -0.145 RESID 51 (T): C 176.000 176.000 176.302 -0.302 RESID 51 (T): CA 65.800 65.800 65.156 0.644 RESID 51 (T): CB 68.900 68.900 68.487 0.413 RESID 51 (T): H 8.480 8.480 7.579 0.901 RESID 52 (Q): N 116.400 116.400 119.771 -3.371 RESID 52 (Q): HA 4.250 4.250 4.253 -0.003 RESID 52 (Q): C 178.300 178.300 177.780 0.520 RESID 52 (Q): CA 57.800 57.800 58.072 -0.272 RESID 52 (Q): CB 28.500 28.500 29.285 -0.784 RESID 52 (Q): H 8.180 8.180 7.850 0.330 RESID 53 (Q): N 112.100 112.100 114.485 -2.385 RESID 53 (Q): HA 4.850 4.850 4.548 0.302 RESID 53 (Q): C 176.900 176.900 176.319 0.581 RESID 53 (Q): CA 55.000 55.000 56.154 -1.154 RESID 53 (Q): CB 28.400 28.400 31.067 -2.667 RESID 53 (Q): H 8.490 8.490 8.007 0.483 RESID 54 (L): N 119.800 119.800 120.501 -0.701 RESID 54 (L): HA 5.250 5.250 4.886 0.364 RESID 54 (L): C 176.900 176.900 175.076 1.824 RESID 54 (L): CA 53.900 53.900 52.388 1.512 RESID 54 (L): CB 42.100 42.100 41.727 0.373 RESID 54 (L): H 7.920 7.920 7.620 0.300 RESID 55 (P): HA 4.470 4.470 4.443 0.027 RESID 55 (P): C 178.300 178.300 177.871 0.429 RESID 55 (P): CA 65.300 65.300 64.799 0.502 RESID 55 (P): CB 30.700 30.700 31.905 -1.205 RESID 56 (H): N 116.500 116.500 115.799 0.701 RESID 56 (H): HA 4.590 4.590 4.467 0.123 RESID 56 (H): C 176.300 176.300 176.548 -0.248 RESID 56 (H): CA 57.800 57.800 58.074 -0.274 RESID 56 (H): CB 28.300 28.300 29.230 -0.930 RESID 56 (H): H 9.770 9.770 8.229 1.541 RESID 57 (L): N 116.600 116.600 119.560 -2.960 RESID 57 (L): HA 4.330 4.330 4.298 0.032 RESID 57 (L): C 176.400 176.400 175.835 0.565 RESID 57 (L): CA 55.400 55.400 55.825 -0.425 RESID 57 (L): CB 42.500 42.500 42.316 0.184 RESID 57 (L): H 7.830 7.830 8.085 -0.255 RESID 58 (M): N 118.000 118.000 115.567 2.433 RESID 58 (M): HA 4.540 4.540 4.900 -0.360 RESID 58 (M): C 171.600 171.600 173.202 -1.602 RESID 58 (M): CA 53.500 53.500 51.845 1.655 RESID 58 (M): CB 32.700 32.700 34.810 -2.110 RESID 58 (M): H 7.970 7.970 7.735 0.235 RESID 59 (P): HA 4.450 4.450 4.616 -0.166 RESID 59 (P): C 177.400 177.400 177.361 0.039 RESID 59 (P): CA 63.100 63.100 62.194 0.906 RESID 59 (P): CB 31.900 31.900 32.406 -0.506 RESID 60 (S): N 114.900 114.900 115.560 -0.660 RESID 60 (S): HA 4.340 4.340 4.258 0.082 RESID 60 (S): C 174.700 174.700 176.163 -1.463 RESID 60 (S): CA 59.100 59.100 59.537 -0.437 RESID 60 (S): CB 63.200 63.200 63.995 -0.795 RESID 60 (S): H 8.360 8.360 8.430 -0.070 RESID 61 (N): N 120.800 120.800 119.739 1.061 RESID 61 (N): HA 4.810 4.810 4.461 0.349 RESID 61 (N): C 175.500 175.500 174.722 0.778 RESID 61 (N): CA 53.000 53.000 55.197 -2.197 RESID 61 (N): CB 37.900 37.900 37.782 0.118 RESID 61 (N): H 7.990 7.990 8.987 -0.997 RESID 62 (C): N 117.800 117.800 118.019 -0.219 RESID 62 (C): HA 4.590 4.590 4.595 -0.005 RESID 62 (C): C 175.300 175.300 176.882 -1.582 RESID 62 (C): CA 59.200 59.200 59.304 -0.104 RESID 62 (C): CB 27.400 27.400 29.062 -1.662 RESID 62 (C): H 8.260 8.260 7.880 0.380 RESID 63 (G): N 111.300 111.300 108.252 3.048 RESID 63 (G): C 175.600 175.600 174.894 0.706 RESID 63 (G): CA 46.300 46.300 46.985 -0.685 RESID 63 (G): H 8.520 8.520 8.494 0.026 RESID 64 (L): N 122.400 122.400 120.157 2.243 RESID 64 (L): HA 4.050 4.050 4.490 -0.440 RESID 64 (L): C 177.900 177.900 178.281 -0.381 RESID 64 (L): CA 57.600 57.600 57.322 0.278 RESID 64 (L): CB 42.000 42.000 41.618 0.382 RESID 64 (L): H 7.910 7.910 7.593 0.317 RESID 65 (E): N 117.900 117.900 118.626 -0.726 RESID 65 (E): HA 3.910 3.910 3.957 -0.047 RESID 65 (E): C 179.100 179.100 177.771 1.329 RESID 65 (E): CA 60.000 60.000 58.840 1.160 RESID 65 (E): CB 28.400 28.400 28.490 -0.090 RESID 65 (E): H 8.660 8.660 8.890 -0.230 RESID 66 (E): N 120.000 120.000 119.443 0.557 RESID 66 (E): HA 4.120 4.120 4.072 0.048 RESID 66 (E): C 178.200 178.200 178.655 -0.455 RESID 66 (E): CA 59.100 59.100 58.884 0.216 RESID 66 (E): CB 29.100 29.100 28.787 0.313 RESID 66 (E): H 8.220 8.220 8.868 -0.648 RESID 67 (K): N 119.300 119.300 118.811 0.489 RESID 67 (K): HA 4.140 4.140 4.141 -0.001 RESID 67 (K): C 179.400 179.400 178.978 0.422 RESID 67 (K): CA 58.900 58.900 57.689 1.211 RESID 67 (K): CB 32.100 32.100 32.059 0.041 RESID 67 (K): H 7.780 7.780 7.729 0.051 RESID 68 (I): N 118.400 118.400 119.756 -1.356 RESID 68 (I): HA 3.720 3.720 3.737 -0.017 RESID 68 (I): C 177.800 177.800 177.630 0.170 RESID 68 (I): CA 64.500 64.500 64.376 0.124 RESID 68 (I): CB 37.300 37.300 37.593 -0.293 RESID 68 (I): H 8.230 8.230 7.367 0.863 RESID 69 (A): N 122.900 122.900 121.173 1.727 RESID 69 (A): HA 4.220 4.220 4.007 0.213 RESID 69 (A): C 179.600 179.600 179.911 -0.311 RESID 69 (A): CA 54.400 54.400 55.046 -0.646 RESID 69 (A): CB 17.900 17.900 18.285 -0.385 RESID 69 (A): H 8.070 8.070 8.270 -0.200 RESID 70 (N): N 115.400 115.400 116.802 -1.402 RESID 70 (N): HA 4.870 4.870 4.570 0.300 RESID 70 (N): C 176.500 176.500 176.292 0.208 RESID 70 (N): CA 54.300 54.300 55.238 -0.938 RESID 70 (N): CB 38.700 38.700 38.706 -0.007 RESID 70 (N): H 7.880 7.880 7.879 0.001 RESID 71 (L): N 120.600 120.600 118.623 1.977 RESID 71 (L): HA 4.330 4.330 4.395 -0.065 RESID 71 (L): C 178.300 178.300 176.481 1.819 RESID 71 (L): CA 56.300 56.300 54.882 1.418 RESID 71 (L): CB 42.300 42.300 42.612 -0.312 RESID 71 (L): H 7.820 7.820 7.376 0.444 RESID 72 (G): N 106.800 106.800 107.676 -0.876 RESID 72 (G): C 174.400 174.400 174.144 0.256 RESID 72 (G): CA 45.700 45.700 45.931 -0.230 RESID 72 (G): H 8.240 8.240 7.557 0.683 RESID 73 (S): N 115.600 115.600 116.464 -0.864 RESID 73 (S): HA 4.570 4.570 4.826 -0.256 RESID 73 (S): C 175.000 175.000 173.879 1.121 RESID 73 (S): CA 58.900 58.900 57.904 0.997 RESID 73 (S): CB 63.600 63.600 64.519 -0.919 RESID 73 (S): H 8.220 8.220 8.459 -0.239 RESID 74 (C): N 119.300 119.300 119.557 -0.257 RESID 74 (C): HA 4.650 4.650 4.591 0.059 RESID 74 (C): C 174.500 174.500 174.271 0.229 RESID 74 (C): CA 58.700 58.700 58.915 -0.215 RESID 74 (C): CB 27.700 27.700 30.047 -2.347 RESID 74 (C): H 8.260 8.260 8.535 -0.275 RESID 75 (N): N 120.000 120.000 118.407 1.593 RESID 75 (N): HA 4.840 4.840 5.034 -0.194 RESID 75 (N): C 174.700 174.700 173.655 1.045 RESID 75 (N): CA 53.800 53.800 53.065 0.735 RESID 75 (N): CB 38.900 38.900 39.627 -0.727 RESID 75 (N): H 8.430 8.430 8.703 -0.273 RESID 76 (D): N 119.200 119.200 118.637 0.563 RESID 76 (D): HA 4.670 4.670 4.712 -0.042 RESID 76 (D): C 175.500 175.500 176.867 -1.367 RESID 76 (D): CA 54.400 54.400 55.605 -1.205 RESID 76 (D): CB 40.600 40.600 41.435 -0.836 RESID 76 (D): H 8.300 8.300 8.210 0.090 RESID 77 (S): N 112.800 112.800 113.989 -1.189 RESID 77 (S): HA 4.260 4.260 4.391 -0.131 RESID 77 (S): C 173.300 173.300 174.490 -1.190 RESID 77 (S): CA 59.000 59.000 58.880 0.120 RESID 77 (S): CB 63.100 63.100 63.442 -0.342 RESID 77 (S): H 8.220 8.220 8.035 0.185 RESID 78 (K): N 120.600 120.600 119.040 1.560 RESID 78 (K): HA 4.560 4.560 4.491 0.069 RESID 78 (K): C 175.300 175.300 173.797 1.503 RESID 78 (K): CA 55.600 55.600 55.718 -0.118 RESID 78 (K): CB 33.300 33.300 33.897 -0.597 RESID 78 (K): H 7.930 7.930 7.562 0.368 RESID 79 (L): N 123.700 123.700 121.384 2.316 RESID 79 (L): HA 4.780 4.780 4.684 0.096 RESID 79 (L): C 176.100 176.100 175.399 0.701 RESID 79 (L): CA 54.200 54.200 54.138 0.062 RESID 79 (L): CB 42.000 42.000 45.222 -3.222 RESID 79 (L): H 9.020 9.020 8.299 0.721 RESID 80 (E): N 121.200 121.200 117.995 3.205 RESID 80 (E): HA 4.900 4.900 4.750 0.150 RESID 80 (E): C 177.100 177.100 177.503 -0.403 RESID 80 (E): CA 55.200 55.200 54.587 0.613 RESID 80 (E): CB 31.600 31.600 32.547 -0.947 RESID 80 (E): H 8.630 8.630 8.095 0.535 RESID 81 (F): N 123.500 123.500 124.927 -1.427 RESID 81 (F): HA 3.530 3.530 3.333 0.197 RESID 81 (F): C 177.000 177.000 177.107 -0.107 RESID 81 (F): CA 62.300 62.300 62.104 0.196 RESID 81 (F): CB 38.500 38.500 39.129 -0.629 RESID 81 (F): H 9.360 9.360 9.296 0.064 RESID 82 (R): N 116.500 116.500 118.905 -2.405 RESID 82 (R): HA 4.040 4.040 4.216 -0.176 RESID 82 (R): C 178.000 178.000 178.659 -0.659 RESID 82 (R): CA 59.200 59.200 58.937 0.263 RESID 82 (R): CB 29.200 29.200 29.774 -0.574 RESID 82 (R): H 8.940 8.940 8.719 0.221 RESID 83 (S): N 115.700 115.700 113.997 1.703 RESID 83 (S): HA 4.510 4.510 4.341 0.169 RESID 83 (S): C 175.800 175.800 176.300 -0.500 RESID 83 (S): CA 61.700 61.700 60.969 0.731 RESID 83 (S): CB 62.700 62.700 63.100 -0.400 RESID 83 (S): H 7.610 7.610 8.116 -0.506 RESID 84 (F): N 122.200 122.200 123.356 -1.156 RESID 84 (F): HA 4.220 4.220 4.313 -0.093 RESID 84 (F): C 175.000 175.000 176.445 -1.445 RESID 84 (F): CA 60.000 60.000 60.848 -0.848 RESID 84 (F): CB 39.200 39.200 39.532 -0.332 RESID 84 (F): H 7.490 7.490 7.728 -0.238 RESID 85 (W): N 120.700 120.700 120.703 -0.003 RESID 85 (W): HA 3.760 3.760 4.075 -0.315 RESID 85 (W): CA 59.800 59.800 60.919 -1.119 RESID 85 (W): CB 29.200 29.200 29.605 -0.405 RESID 85 (W): H 8.770 8.770 7.926 0.845 RESID 86 (E): N 119.100 119.100 117.673 1.427 RESID 86 (E): HA 4.080 4.080 3.879 0.201 RESID 86 (E): C 179.100 179.100 178.860 0.240 RESID 86 (E): CA 59.300 59.300 59.632 -0.332 RESID 86 (E): CB 29.500 29.500 29.418 0.082 RESID 86 (E): H 8.150 8.150 8.480 -0.330 RESID 87 (L): N 120.800 120.800 118.859 1.941 RESID 87 (L): HA 4.050 4.050 4.063 -0.013 RESID 87 (L): C 178.900 178.900 178.697 0.203 RESID 87 (L): CA 57.900 57.900 56.429 1.471 RESID 87 (L): CB 41.300 41.300 41.953 -0.653 RESID 87 (L): H 7.600 7.600 7.392 0.208 RESID 88 (I): N 115.200 115.200 120.283 -5.083 RESID 88 (I): HA 3.580 3.580 3.394 0.186 RESID 88 (I): C 177.300 177.300 177.610 -0.310 RESID 88 (I): CA 63.000 63.000 65.086 -2.086 RESID 88 (I): CB 35.600 35.600 36.841 -1.241 RESID 88 (I): H 7.960 7.960 7.664 0.296 RESID 89 (G): N 108.100 108.100 107.427 0.673 RESID 89 (G): C 175.700 175.700 175.579 0.121 RESID 89 (G): CA 45.400 45.400 46.898 -1.498 RESID 89 (G): H 7.620 7.620 7.846 -0.226 RESID 90 (E): N 120.000 120.000 121.010 -1.010 RESID 90 (E): HA 3.960 3.960 4.051 -0.091 RESID 90 (E): C 179.100 179.100 178.943 0.157 RESID 90 (E): CA 58.200 58.200 58.082 0.118 RESID 90 (E): CB 28.800 28.800 29.204 -0.404 RESID 90 (E): H 7.410 7.410 7.506 -0.096 RESID 91 (A): N 122.400 122.400 123.141 -0.741 RESID 91 (A): HA 4.020 4.020 3.988 0.032 RESID 91 (A): C 178.700 178.700 179.031 -0.331 RESID 91 (A): CA 54.000 54.000 54.833 -0.833 RESID 91 (A): CB 18.000 18.000 18.138 -0.138 RESID 91 (A): H 7.610 7.610 7.473 0.137 RESID 92 (A): N 118.000 118.000 118.188 -0.188 RESID 92 (A): HA 3.670 3.670 4.077 -0.407 RESID 92 (A): C 177.900 177.900 179.380 -1.480 RESID 92 (A): CA 53.900 53.900 53.599 0.301 RESID 92 (A): CB 17.900 17.900 18.093 -0.193 RESID 92 (A): H 7.740 7.740 7.793 -0.053 RESID 93 (K): N 114.600 114.600 118.496 -3.896 RESID 93 (K): HA 3.770 3.770 4.075 -0.305 RESID 93 (K): C 177.000 177.000 177.040 -0.040 RESID 93 (K): CA 57.500 57.500 57.531 -0.031 RESID 93 (K): CB 31.800 31.800 31.915 -0.115 RESID 93 (K): H 7.200 7.200 7.678 -0.478 RESID 94 (S): N 113.000 113.000 112.824 0.176 RESID 94 (S): HA 4.450 4.450 4.517 -0.067 RESID 94 (S): C 174.500 174.500 173.717 0.783 RESID 94 (S): CA 58.800 58.800 58.012 0.788 RESID 94 (S): CB 63.900 63.900 64.435 -0.535 RESID 94 (S): H 7.530 7.530 7.745 -0.215 RESID 95 (V): N 122.100 122.100 119.748 2.352 RESID 95 (V): HA 3.940 3.940 4.255 -0.315 RESID 95 (V): C 175.400 175.400 173.381 2.019 RESID 95 (V): CA 63.200 63.200 62.523 0.677 RESID 95 (V): CB 31.500 31.500 32.424 -0.924 RESID 95 (V): H 7.440 7.440 7.206 0.234 RESID 96 (K): N 126.300 126.300 125.760 0.540 RESID 96 (K): HA 4.400 4.400 4.484 -0.084 RESID 96 (K): C 176.000 176.000 175.122 0.878 RESID 96 (K): CA 55.500 55.500 54.602 0.898 RESID 96 (K): CB 32.500 32.500 33.369 -0.869 RESID 96 (K): H 8.470 8.470 7.962 0.508 RESID 97 (L): N 123.400 123.400 123.210 0.190 RESID 97 (L): HA 4.410 4.410 4.341 0.069 RESID 97 (L): C 176.700 176.700 177.138 -0.438 RESID 97 (L): CA 54.400 54.400 55.149 -0.749 RESID 97 (L): CB 42.300 42.300 42.551 -0.251 RESID 97 (L): H 8.140 8.140 8.301 -0.161 RESID 98 (E): N 121.400 121.400 125.915 -4.515 RESID 98 (E): HA 4.340 4.340 4.223 0.117 RESID 98 (E): C 175.900 175.900 175.618 0.282 RESID 98 (E): CA 56.200 56.200 56.864 -0.664 RESID 98 (E): CB 30.100 30.100 28.829 1.271 RESID 98 (E): H 8.320 8.320 8.645 -0.325 RESID 99 (R): N 122.800 122.800 123.220 -0.420 RESID 99 (R): HA 4.810 4.810 4.729 0.081 RESID 99 (R): C 173.900 173.900 173.911 -0.011 RESID 99 (R): CA 53.600 53.600 52.502 1.098 RESID 99 (R): CB 29.900 29.900 30.216 -0.316 RESID 99 (R): H 8.280 8.280 7.799 0.481 RESID 100 (P): HA 4.520 4.520 4.505 0.015 RESID 100 (P): C 176.700 176.700 176.641 0.059 RESID 100 (P): CA 62.800 62.800 62.980 -0.180 RESID 100 (P): CB 31.700 31.700 32.051 -0.351 RESID 101 (V): N 120.500 120.500 119.203 1.297 RESID 101 (V): HA 4.130 4.130 4.202 -0.072 RESID 101 (V): C 176.000 176.000 175.914 0.086 RESID 101 (V): CA 62.100 62.100 62.001 0.099 RESID 101 (V): CB 32.200 32.200 32.492 -0.292 RESID 101 (V): H 8.230 8.230 7.981 0.249 RESID 102 (R): N 124.600 124.600 125.258 -0.658 RESID 102 (R): HA 4.420 4.420 4.278 0.142 RESID 102 (R): C 176.400 176.400 176.315 0.085 RESID 102 (R): CA 55.900 55.900 56.072 -0.172 RESID 102 (R): CB 30.700 30.700 30.489 0.211 RESID 102 (R): H 8.390 8.390 8.418 -0.028 RESID 103 (G): N 110.400 110.400 110.461 -0.061 RESID 103 (G): C 172.900 172.900 174.085 -1.185 RESID 103 (G): CA 45.000 45.000 44.336 0.664 RESID 103 (G): H 8.400 8.400 8.450 -0.050 N HA C CA CB H RESID 6 (S): -3.478 -0.262 1.563 -0.486 -1.698 -0.464 RESID 7 (A): -0.299 -0.277 0.366 0.688 -0.536 0.187 RESID 8 (N): -2.209 0.110 -0.495 -0.402 -0.185 0.206 RESID 9 (A): 1.545 0.304 0.351 -0.628 1.462 -0.260 RESID 10 (E): 1.638 0.010 0.062 -0.236 -1.215 -0.115 RESID 11 (D): 3.263 -0.038 0.173 0.812 -0.671 -0.156 RESID 12 (A): 0.540 0.333 0.962 -0.828 0.786 0.229 RESID 13 (Q): 0.800 -0.125 -0.663 -0.426 -0.819 -0.176 RESID 14 (E): 1.816 -0.233 0.145 -0.667 -0.889 -0.212 RESID 15 (F): 1.231 0.125 0.189 -0.104 -0.594 0.133 RESID 16 (S): 1.293 0.471 -0.840 -2.376 1.255 0.621 RESID 17 (D): -1.877 0.092 1.119 0.390 -1.014 0.315 RESID 18 (V): 1.042 -0.250 -0.235 1.311 -0.197 0.269 RESID 19 (E): 2.044 -0.534 0.028 1.141 -1.060 0.325 RESID 20 (R): 0.859 -0.052 0.584 0.520 -0.525 0.750 RESID 21 (A): 0.413 0.248 -0.242 0.302 -0.495 0.139 RESID 22 (I): 0.442 -0.019 -0.853 0.239 -0.383 0.213 RESID 23 (E): 0.146 -0.071 -0.972 0.553 -0.101 0.375 RESID 24 (T): 0.187 -0.009 0.370 -0.184 -0.709 0.367 RESID 25 (L): 4.137 -0.168 -0.272 1.250 0.017 0.256 RESID 26 (I): -1.284 0.253 -0.737 0.392 0.343 0.557 RESID 27 (K): 1.192 -0.166 0.835 1.285 0.408 0.346 RESID 28 (N): -0.063 -0.089 -1.077 1.520 1.911 0.377 RESID 29 (F): -3.290 0.391 -1.166 -0.628 0.020 -0.121 RESID 30 (H): -1.265 -0.429 0.393 -0.141 0.136 0.506 RESID 31 (Q): 1.140 -0.171 -0.659 -0.177 -0.599 -0.092 RESID 32 (Y): -2.116 -0.192 -1.816 0.172 -0.848 -0.450 RESID 33 (S): -3.179 -0.023 0.359 -1.634 2.158 -0.987 RESID 34 (V): 9.463 -0.000 0.550 0.337 0.186 0.562 RESID 35 (E): 1.511 0.054 -0.515 -0.476 0.065 0.307 RESID 36 (G): 3.002 ----- 0.153 0.424 ----- 0.292 RESID 37 (G): 1.004 ----- -0.759 0.431 ----- 0.779 RESID 38 (K): 3.245 0.665 -0.234 -3.156 0.562 -0.558 RESID 39 (E): 3.575 -0.229 -0.318 0.020 -2.276 0.739 RESID 40 (T): -2.790 0.283 0.602 -0.659 0.199 -0.463 RESID 41 (L): -1.680 0.639 1.745 -0.656 -0.359 0.258 RESID 42 (T): -3.227 0.065 0.245 0.300 -1.187 -0.062 RESID 43 (P): ----- 0.023 -0.211 0.224 0.052 ----- RESID 44 (S): 1.122 -0.112 0.410 0.792 -0.546 -0.446 RESID 45 (E): 2.450 -0.046 0.842 1.339 -0.242 -0.006 RESID 46 (L): -4.073 0.055 -1.060 -0.869 -1.127 -0.200 RESID 47 (R): 1.223 -0.241 0.861 1.080 -1.009 0.286 RESID 48 (D): 2.943 -0.162 -1.470 0.383 -1.902 0.699 RESID 49 (L): 3.695 -0.706 0.724 1.222 0.241 -0.078 RESID 50 (V): -1.771 -0.090 0.649 -0.809 0.373 0.813 RESID 51 (T): 1.195 -0.145 -0.302 0.644 0.413 0.901 RESID 52 (Q): -3.371 -0.003 0.520 -0.272 -0.784 0.330 RESID 53 (Q): -2.385 0.302 0.581 -1.154 -2.667 0.483 RESID 54 (L): -0.701 0.364 1.824 1.512 0.373 0.300 RESID 55 (P): ----- 0.027 0.429 0.502 -1.205 ----- RESID 56 (H): 0.701 0.123 -0.248 -0.274 -0.930 1.541 RESID 57 (L): -2.960 0.032 0.565 -0.425 0.184 -0.255 RESID 58 (M): 2.433 -0.360 -1.602 1.655 -2.110 0.235 RESID 59 (P): ----- -0.166 0.039 0.906 -0.506 ----- RESID 60 (S): -0.660 0.082 -1.463 -0.437 -0.795 -0.070 RESID 61 (N): 1.061 0.349 0.778 -2.197 0.118 -0.997 RESID 62 (C): -0.219 -0.005 -1.582 -0.104 -1.662 0.380 RESID 63 (G): 3.048 ----- 0.706 -0.685 ----- 0.026 RESID 64 (L): 2.243 -0.440 -0.381 0.278 0.382 0.317 RESID 65 (E): -0.726 -0.047 1.329 1.160 -0.090 -0.230 RESID 66 (E): 0.557 0.048 -0.455 0.216 0.313 -0.648 RESID 67 (K): 0.489 -0.001 0.422 1.211 0.041 0.051 RESID 68 (I): -1.356 -0.017 0.170 0.124 -0.293 0.863 RESID 69 (A): 1.727 0.213 -0.311 -0.646 -0.385 -0.200 RESID 70 (N): -1.402 0.300 0.208 -0.938 -0.007 0.001 RESID 71 (L): 1.977 -0.065 1.819 1.418 -0.312 0.444 RESID 72 (G): -0.876 ----- 0.256 -0.230 ----- 0.683 RESID 73 (S): -0.864 -0.256 1.121 0.997 -0.919 -0.239 RESID 74 (C): -0.257 0.059 0.229 -0.215 -2.347 -0.275 RESID 75 (N): 1.593 -0.194 1.045 0.735 -0.727 -0.273 RESID 76 (D): 0.563 -0.042 -1.367 -1.205 -0.836 0.090 RESID 77 (S): -1.189 -0.131 -1.190 0.120 -0.342 0.185 RESID 78 (K): 1.560 0.069 1.503 -0.118 -0.597 0.368 RESID 79 (L): 2.316 0.096 0.701 0.062 -3.222 0.721 RESID 80 (E): 3.205 0.150 -0.403 0.613 -0.947 0.535 RESID 81 (F): -1.427 0.197 -0.107 0.196 -0.629 0.064 RESID 82 (R): -2.405 -0.176 -0.659 0.263 -0.574 0.221 RESID 83 (S): 1.703 0.169 -0.500 0.731 -0.400 -0.506 RESID 84 (F): -1.156 -0.093 -1.445 -0.848 -0.332 -0.238 RESID 85 (W): -0.003 -0.315 ----- -1.119 -0.405 0.845 RESID 86 (E): 1.427 0.201 0.240 -0.332 0.082 -0.330 RESID 87 (L): 1.941 -0.013 0.203 1.471 -0.653 0.208 RESID 88 (I): -5.083 0.186 -0.310 -2.086 -1.241 0.296 RESID 89 (G): 0.673 ----- 0.121 -1.498 ----- -0.226 RESID 90 (E): -1.010 -0.091 0.157 0.118 -0.404 -0.096 RESID 91 (A): -0.741 0.032 -0.331 -0.833 -0.138 0.137 RESID 92 (A): -0.188 -0.407 -1.480 0.301 -0.193 -0.053 RESID 93 (K): -3.896 -0.305 -0.040 -0.031 -0.115 -0.478 RESID 94 (S): 0.176 -0.067 0.783 0.788 -0.535 -0.215 RESID 95 (V): 2.352 -0.315 2.019 0.677 -0.924 0.234 RESID 96 (K): 0.540 -0.084 0.878 0.898 -0.869 0.508 RESID 97 (L): 0.190 0.069 -0.438 -0.749 -0.251 -0.161 RESID 98 (E): -4.515 0.117 0.282 -0.664 1.271 -0.325 RESID 99 (R): -0.420 0.081 -0.011 1.098 -0.316 0.481 RESID 100 (P): ----- 0.015 0.059 -0.180 -0.351 ----- RESID 101 (V): 1.297 -0.072 0.086 0.099 -0.292 0.249 RESID 102 (R): -0.658 0.142 0.085 -0.172 0.211 -0.028 RESID 103 (G): -0.061 ----- -1.185 0.664 ----- -0.050 DATA CS_STAT_INFO N RMS: 2.241 ppm Count: 95 Average Difference: -0.245 +/- 2.239 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 95 Average Difference: 0.034 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 98 Average Difference: -0.019 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 99 Average Difference: -0.033 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 93 Average Difference: 0.419 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 95 Average Difference: -0.125 +/- 0.425 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 123.536 0.564 RESID 5 (R): HA 4.050 4.050 4.628 -0.578 RESID 5 (R): C 173.800 173.800 175.746 -1.946 RESID 5 (R): CA 56.000 56.000 55.779 0.221 RESID 5 (R): CB 30.700 30.700 32.166 -1.466 RESID 5 (R): H 8.570 8.570 8.644 -0.074 RESID 6 (S): N 117.500 117.500 116.565 0.935 RESID 6 (S): HA 4.510 4.510 4.553 -0.043 RESID 6 (S): C 174.100 174.100 174.644 -0.544 RESID 6 (S): CA 58.000 58.000 58.432 -0.432 RESID 6 (S): CB 63.700 63.700 64.145 -0.445 RESID 6 (S): H 8.370 8.370 8.718 -0.348 RESID 7 (A): N 125.900 125.900 124.509 1.391 RESID 7 (A): HA 4.400 4.400 3.984 0.416 RESID 7 (A): C 177.200 177.200 178.481 -1.281 RESID 7 (A): CA 52.600 52.600 54.040 -1.440 RESID 7 (A): CB 19.000 19.000 16.851 2.149 RESID 7 (A): H 8.410 8.410 8.699 -0.289 RESID 8 (N): N 117.400 117.400 118.531 -1.131 RESID 8 (N): HA 4.770 4.770 4.495 0.275 RESID 8 (N): C 174.900 174.900 176.759 -1.859 RESID 8 (N): CA 52.900 52.900 56.438 -3.538 RESID 8 (N): CB 38.800 38.800 38.382 0.418 RESID 8 (N): H 8.360 8.360 8.278 0.082 RESID 9 (A): N 124.400 124.400 120.845 3.555 RESID 9 (A): HA 4.350 4.350 4.597 -0.247 RESID 9 (A): C 177.800 177.800 179.039 -1.239 RESID 9 (A): CA 52.700 52.700 54.328 -1.628 RESID 9 (A): CB 18.900 18.900 17.924 0.976 RESID 9 (A): H 8.270 8.270 8.663 -0.393 RESID 10 (E): N 119.300 119.300 117.277 2.023 RESID 10 (E): HA 4.310 4.310 4.323 -0.013 RESID 10 (E): C 176.400 176.400 176.880 -0.480 RESID 10 (E): CA 56.900 56.900 57.962 -1.062 RESID 10 (E): CB 29.600 29.600 29.705 -0.105 RESID 10 (E): H 8.470 8.470 7.971 0.499 RESID 11 (D): N 120.600 120.600 119.441 1.159 RESID 11 (D): HA 4.610 4.610 4.606 0.004 RESID 11 (D): C 176.100 176.100 175.760 0.340 RESID 11 (D): CA 54.300 54.300 53.558 0.742 RESID 11 (D): CB 40.800 40.800 42.271 -1.471 RESID 11 (D): H 8.200 8.200 7.468 0.732 RESID 12 (A): N 123.800 123.800 121.747 2.053 RESID 12 (A): HA 4.090 4.090 4.077 0.013 RESID 12 (A): C 177.800 177.800 176.670 1.130 RESID 12 (A): CA 52.500 52.500 53.031 -0.531 RESID 12 (A): CB 18.800 18.800 18.601 0.199 RESID 12 (A): H 8.070 8.070 8.005 0.065 RESID 13 (Q): N 118.500 118.500 116.713 1.787 RESID 13 (Q): HA 4.270 4.270 3.973 0.297 RESID 13 (Q): C 175.700 175.700 176.341 -0.641 RESID 13 (Q): CA 55.900 55.900 57.855 -1.955 RESID 13 (Q): CB 29.100 29.100 27.345 1.755 RESID 13 (Q): H 8.230 8.230 9.215 -0.985 RESID 14 (E): N 120.600 120.600 117.022 3.578 RESID 14 (E): HA 4.300 4.300 4.026 0.274 RESID 14 (E): C 175.800 175.800 176.744 -0.944 RESID 14 (E): CA 55.800 55.800 57.601 -1.801 RESID 14 (E): CB 29.900 29.900 29.636 0.264 RESID 14 (E): H 8.100 8.100 8.281 -0.181 RESID 15 (F): N 121.100 121.100 116.923 4.177 RESID 15 (F): HA 4.880 4.880 4.627 0.253 RESID 15 (F): C 176.900 176.900 176.377 0.523 RESID 15 (F): CA 55.300 55.300 58.080 -2.780 RESID 15 (F): CB 39.300 39.300 39.408 -0.108 RESID 15 (F): H 8.030 8.030 7.302 0.728 RESID 16 (S): N 119.400 119.400 116.614 2.786 RESID 16 (S): HA 4.850 4.850 4.486 0.364 RESID 16 (S): C 174.800 174.800 175.891 -1.091 RESID 16 (S): CA 57.000 57.000 57.251 -0.251 RESID 16 (S): CB 65.600 65.600 64.540 1.060 RESID 16 (S): H 9.530 9.530 9.067 0.463 RESID 17 (D): N 121.300 121.300 122.513 -1.213 RESID 17 (D): HA 4.550 4.550 4.447 0.103 RESID 17 (D): C 179.700 179.700 178.524 1.176 RESID 17 (D): CA 58.000 58.000 57.836 0.165 RESID 17 (D): CB 39.500 39.500 40.576 -1.076 RESID 17 (D): H 9.270 9.270 8.879 0.391 RESID 18 (V): N 120.600 120.600 119.282 1.318 RESID 18 (V): HA 3.680 3.680 3.992 -0.312 RESID 18 (V): C 176.900 176.900 177.000 -0.100 RESID 18 (V): CA 66.500 66.500 64.275 2.224 RESID 18 (V): CB 31.900 31.900 32.055 -0.155 RESID 18 (V): H 8.230 8.230 7.889 0.341 RESID 19 (E): N 121.000 121.000 120.972 0.028 RESID 19 (E): HA 3.740 3.740 4.006 -0.266 RESID 19 (E): C 178.600 178.600 178.627 -0.027 RESID 19 (E): CA 60.000 60.000 59.801 0.199 RESID 19 (E): CB 28.700 28.700 29.531 -0.831 RESID 19 (E): H 8.180 8.180 7.840 0.340 RESID 20 (R): N 118.100 118.100 117.678 0.422 RESID 20 (R): HA 4.300 4.300 4.283 0.017 RESID 20 (R): C 178.700 178.700 178.228 0.472 RESID 20 (R): CA 59.100 59.100 59.089 0.011 RESID 20 (R): CB 29.700 29.700 29.820 -0.120 RESID 20 (R): H 8.920 8.920 8.832 0.088 RESID 21 (A): N 123.800 123.800 123.192 0.608 RESID 21 (A): HA 4.420 4.420 4.211 0.209 RESID 21 (A): C 179.300 179.300 179.575 -0.275 RESID 21 (A): CA 55.200 55.200 54.642 0.558 RESID 21 (A): CB 17.900 17.900 18.297 -0.397 RESID 21 (A): H 8.060 8.060 7.550 0.510 RESID 22 (I): N 118.200 118.200 119.405 -1.205 RESID 22 (I): HA 3.720 3.720 3.594 0.126 RESID 22 (I): C 177.500 177.500 177.815 -0.315 RESID 22 (I): CA 66.000 66.000 65.835 0.165 RESID 22 (I): CB 37.400 37.400 37.598 -0.198 RESID 22 (I): H 8.010 8.010 8.279 -0.269 RESID 23 (E): N 120.100 120.100 120.262 -0.162 RESID 23 (E): HA 3.960 3.960 3.883 0.077 RESID 23 (E): C 178.000 178.000 179.001 -1.001 RESID 23 (E): CA 60.300 60.300 60.388 -0.088 RESID 23 (E): CB 29.500 29.500 29.496 0.004 RESID 23 (E): H 8.450 8.450 8.020 0.430 RESID 24 (T): N 117.300 117.300 115.881 1.419 RESID 24 (T): HA 4.010 4.010 4.110 -0.100 RESID 24 (T): C 177.000 177.000 177.003 -0.003 RESID 24 (T): CA 67.100 67.100 67.064 0.036 RESID 24 (T): CB 68.200 68.200 68.732 -0.532 RESID 24 (T): H 8.720 8.720 8.301 0.419 RESID 25 (L): N 123.400 123.400 119.557 3.843 RESID 25 (L): HA 4.280 4.280 4.493 -0.213 RESID 25 (L): C 178.200 178.200 178.173 0.027 RESID 25 (L): CA 59.300 59.300 57.878 1.422 RESID 25 (L): CB 41.700 41.700 41.511 0.189 RESID 25 (L): H 8.150 8.150 7.966 0.184 RESID 26 (I): N 119.500 119.500 120.000 -0.500 RESID 26 (I): HA 4.000 4.000 3.843 0.157 RESID 26 (I): C 177.900 177.900 178.177 -0.277 RESID 26 (I): CA 64.100 64.100 63.333 0.767 RESID 26 (I): CB 37.300 37.300 38.374 -1.074 RESID 26 (I): H 8.510 8.510 8.446 0.064 RESID 27 (K): N 120.500 120.500 120.469 0.031 RESID 27 (K): HA 4.150 4.150 4.142 0.008 RESID 27 (K): C 179.600 179.600 178.939 0.661 RESID 27 (K): CA 60.100 60.100 59.480 0.619 RESID 27 (K): CB 32.000 32.000 31.442 0.558 RESID 27 (K): H 9.000 9.000 8.723 0.277 RESID 28 (N): N 117.300 117.300 116.486 0.814 RESID 28 (N): HA 4.560 4.560 4.794 -0.234 RESID 28 (N): C 176.000 176.000 176.755 -0.755 RESID 28 (N): CA 57.700 57.700 55.932 1.768 RESID 28 (N): CB 40.300 40.300 38.690 1.610 RESID 28 (N): H 7.990 7.990 7.670 0.320 RESID 29 (F): N 119.100 119.100 120.721 -1.621 RESID 29 (F): HA 3.910 3.910 3.536 0.374 RESID 29 (F): C 176.200 176.200 177.366 -1.166 RESID 29 (F): CA 61.200 61.200 60.867 0.333 RESID 29 (F): CB 38.600 38.600 38.559 0.041 RESID 29 (F): H 7.990 7.990 7.854 0.136 RESID 30 (H): N 114.700 114.700 116.137 -1.437 RESID 30 (H): HA 4.320 4.320 4.140 0.180 RESID 30 (H): C 177.400 177.400 176.582 0.818 RESID 30 (H): CA 58.500 58.500 59.025 -0.525 RESID 30 (H): CB 29.600 29.600 29.507 0.093 RESID 30 (H): H 8.180 8.180 7.707 0.473 RESID 31 (Q): N 118.500 118.500 116.270 2.230 RESID 31 (Q): HA 4.080 4.080 4.146 -0.066 RESID 31 (Q): C 176.600 176.600 176.694 -0.094 RESID 31 (Q): CA 57.800 57.800 57.561 0.239 RESID 31 (Q): CB 28.400 28.400 29.328 -0.928 RESID 31 (Q): H 8.280 8.280 8.186 0.094 RESID 32 (Y): N 115.700 115.700 117.419 -1.719 RESID 32 (Y): HA 4.210 4.210 4.608 -0.398 RESID 32 (Y): C 174.800 174.800 175.614 -0.814 RESID 32 (Y): CA 59.700 59.700 57.304 2.396 RESID 32 (Y): CB 38.700 38.700 40.192 -1.492 RESID 32 (Y): H 7.410 7.410 7.839 -0.429 RESID 33 (S): N 114.000 114.000 118.531 -4.531 RESID 33 (S): HA 4.530 4.530 4.195 0.335 RESID 33 (S): C 175.000 175.000 174.328 0.672 RESID 33 (S): CA 57.200 57.200 58.765 -1.565 RESID 33 (S): CB 63.200 63.200 61.203 1.997 RESID 33 (S): H 7.260 7.260 7.907 -0.647 RESID 34 (V): N 126.600 126.600 122.048 4.552 RESID 34 (V): HA 4.010 4.010 3.990 0.020 RESID 34 (V): C 177.800 177.800 176.206 1.594 RESID 34 (V): CA 64.400 64.400 63.529 0.871 RESID 34 (V): CB 32.100 32.100 32.312 -0.213 RESID 34 (V): H 8.490 8.490 8.195 0.295 RESID 35 (E): N 122.100 122.100 118.928 3.172 RESID 35 (E): HA 4.250 4.250 4.443 -0.193 RESID 35 (E): C 177.800 177.800 177.490 0.310 RESID 35 (E): CA 57.500 57.500 56.907 0.593 RESID 35 (E): CB 29.800 29.800 31.625 -1.825 RESID 35 (E): H 8.980 8.980 8.702 0.278 RESID 36 (G): N 108.500 108.500 109.594 -1.094 RESID 36 (G): C 175.000 175.000 174.671 0.329 RESID 36 (G): CA 45.300 45.300 44.458 0.842 RESID 36 (G): H 8.490 8.490 7.680 0.810 RESID 37 (G): N 108.700 108.700 105.693 3.007 RESID 37 (G): C 174.100 174.100 175.492 -1.392 RESID 37 (G): CA 45.800 45.800 44.565 1.235 RESID 37 (G): H 8.140 8.140 8.328 -0.188 RESID 38 (K): N 118.000 118.000 122.463 -4.463 RESID 38 (K): HA 4.470 4.470 3.933 0.537 RESID 38 (K): C 176.000 176.000 178.598 -2.598 RESID 38 (K): CA 56.100 56.100 58.637 -2.537 RESID 38 (K): CB 32.700 32.700 32.684 0.016 RESID 38 (K): H 8.050 8.050 8.723 -0.673 RESID 39 (E): N 118.100 118.100 116.462 1.638 RESID 39 (E): HA 4.560 4.560 4.349 0.211 RESID 39 (E): C 175.600 175.600 176.479 -0.879 RESID 39 (E): CA 56.800 56.800 57.433 -0.633 RESID 39 (E): CB 30.200 30.200 29.255 0.945 RESID 39 (E): H 8.630 8.630 8.515 0.115 RESID 40 (T): N 108.100 108.100 109.876 -1.776 RESID 40 (T): HA 5.160 5.160 4.875 0.285 RESID 40 (T): C 173.400 173.400 172.974 0.426 RESID 40 (T): CA 59.300 59.300 59.943 -0.643 RESID 40 (T): CB 72.100 72.100 71.763 0.337 RESID 40 (T): H 7.490 7.490 7.940 -0.450 RESID 41 (L): N 120.700 120.700 118.917 1.783 RESID 41 (L): HA 5.040 5.040 4.597 0.443 RESID 41 (L): C 177.000 177.000 176.182 0.818 RESID 41 (L): CA 53.300 53.300 53.425 -0.124 RESID 41 (L): CB 45.300 45.300 44.871 0.429 RESID 41 (L): H 8.660 8.660 8.502 0.158 RESID 42 (T): N 113.500 113.500 110.007 3.493 RESID 42 (T): HA 5.000 5.000 4.931 0.069 RESID 42 (T): C 174.100 174.100 173.682 0.418 RESID 42 (T): CA 59.800 59.800 58.942 0.858 RESID 42 (T): CB 68.100 68.100 70.389 -2.289 RESID 42 (T): H 9.130 9.130 8.602 0.528 RESID 43 (P): HA 4.150 4.150 4.161 -0.011 RESID 43 (P): C 178.600 178.600 178.629 -0.029 RESID 43 (P): CA 66.200 66.200 65.931 0.269 RESID 43 (P): CB 31.700 31.700 31.756 -0.056 RESID 44 (S): N 111.600 111.600 112.929 -1.329 RESID 44 (S): HA 4.170 4.170 4.129 0.041 RESID 44 (S): C 176.200 176.200 176.156 0.044 RESID 44 (S): CA 61.500 61.500 62.018 -0.518 RESID 44 (S): CB 62.200 62.200 63.192 -0.992 RESID 44 (S): H 8.090 8.090 7.948 0.142 RESID 45 (E): N 123.900 123.900 120.893 3.007 RESID 45 (E): HA 4.260 4.260 4.227 0.033 RESID 45 (E): C 179.000 179.000 178.366 0.634 RESID 45 (E): CA 59.100 59.100 58.152 0.948 RESID 45 (E): CB 29.700 29.700 29.160 0.540 RESID 45 (E): H 7.700 7.700 7.848 -0.148 RESID 46 (L): N 118.900 118.900 122.584 -3.684 RESID 46 (L): HA 4.080 4.080 3.995 0.085 RESID 46 (L): C 177.600 177.600 178.393 -0.793 RESID 46 (L): CA 57.300 57.300 58.186 -0.886 RESID 46 (L): CB 40.900 40.900 42.078 -1.177 RESID 46 (L): H 8.400 8.400 8.113 0.287 RESID 47 (R): N 119.300 119.300 115.495 3.805 RESID 47 (R): HA 3.770 3.770 4.089 -0.319 RESID 47 (R): C 178.900 178.900 178.359 0.541 RESID 47 (R): CA 60.000 60.000 58.628 1.372 RESID 47 (R): CB 29.000 29.000 29.369 -0.369 RESID 47 (R): H 8.260 8.260 7.590 0.670 RESID 48 (D): N 122.300 122.300 120.768 1.532 RESID 48 (D): HA 4.430 4.430 4.644 -0.214 RESID 48 (D): C 176.700 176.700 178.103 -1.403 RESID 48 (D): CA 57.500 57.500 57.434 0.066 RESID 48 (D): CB 39.400 39.400 42.527 -3.127 RESID 48 (D): H 8.160 8.160 7.486 0.674 RESID 49 (L): N 122.600 122.600 119.530 3.070 RESID 49 (L): HA 3.170 3.170 3.868 -0.698 RESID 49 (L): C 179.100 179.100 178.112 0.988 RESID 49 (L): CA 59.000 59.000 57.716 1.284 RESID 49 (L): CB 41.300 41.300 41.401 -0.102 RESID 49 (L): H 7.980 7.980 8.181 -0.201 RESID 50 (V): N 118.200 118.200 119.125 -0.925 RESID 50 (V): HA 3.550 3.550 3.511 0.039 RESID 50 (V): C 178.800 178.800 177.924 0.876 RESID 50 (V): CA 66.400 66.400 66.902 -0.502 RESID 50 (V): CB 31.500 31.500 31.361 0.139 RESID 50 (V): H 8.390 8.390 7.780 0.610 RESID 51 (T): N 115.000 115.000 114.200 0.800 RESID 51 (T): HA 3.990 3.990 4.041 -0.051 RESID 51 (T): C 176.000 176.000 175.913 0.087 RESID 51 (T): CA 65.800 65.800 65.255 0.545 RESID 51 (T): CB 68.900 68.900 68.599 0.301 RESID 51 (T): H 8.480 8.480 8.200 0.280 RESID 52 (Q): N 116.400 116.400 117.649 -1.249 RESID 52 (Q): HA 4.250 4.250 4.294 -0.044 RESID 52 (Q): C 178.300 178.300 176.668 1.632 RESID 52 (Q): CA 57.800 57.800 57.807 -0.007 RESID 52 (Q): CB 28.500 28.500 29.298 -0.798 RESID 52 (Q): H 8.180 8.180 7.648 0.532 RESID 53 (Q): N 112.100 112.100 116.715 -4.615 RESID 53 (Q): HA 4.850 4.850 4.492 0.358 RESID 53 (Q): C 176.900 176.900 176.451 0.449 RESID 53 (Q): CA 55.000 55.000 56.166 -1.166 RESID 53 (Q): CB 28.400 28.400 31.602 -3.202 RESID 53 (Q): H 8.490 8.490 7.962 0.528 RESID 54 (L): N 119.800 119.800 120.189 -0.389 RESID 54 (L): HA 5.250 5.250 4.855 0.395 RESID 54 (L): C 176.900 176.900 174.851 2.049 RESID 54 (L): CA 53.900 53.900 52.456 1.444 RESID 54 (L): CB 42.100 42.100 41.888 0.212 RESID 54 (L): H 7.920 7.920 7.967 -0.047 RESID 55 (P): HA 4.470 4.470 4.324 0.146 RESID 55 (P): C 178.300 178.300 177.574 0.726 RESID 55 (P): CA 65.300 65.300 64.771 0.529 RESID 55 (P): CB 30.700 30.700 31.901 -1.202 RESID 56 (H): N 116.500 116.500 116.289 0.211 RESID 56 (H): HA 4.590 4.590 4.451 0.139 RESID 56 (H): C 176.300 176.300 176.545 -0.245 RESID 56 (H): CA 57.800 57.800 58.130 -0.330 RESID 56 (H): CB 28.300 28.300 29.120 -0.820 RESID 56 (H): H 9.770 9.770 8.190 1.580 RESID 57 (L): N 116.600 116.600 119.467 -2.867 RESID 57 (L): HA 4.330 4.330 4.245 0.085 RESID 57 (L): C 176.400 176.400 176.680 -0.280 RESID 57 (L): CA 55.400 55.400 55.909 -0.509 RESID 57 (L): CB 42.500 42.500 42.378 0.122 RESID 57 (L): H 7.830 7.830 7.983 -0.153 RESID 58 (M): N 118.000 118.000 118.611 -0.611 RESID 58 (M): HA 4.540 4.540 4.807 -0.267 RESID 58 (M): C 171.600 171.600 173.204 -1.604 RESID 58 (M): CA 53.500 53.500 52.956 0.544 RESID 58 (M): CB 32.700 32.700 34.118 -1.418 RESID 58 (M): H 7.970 7.970 7.749 0.221 RESID 59 (P): HA 4.450 4.450 4.461 -0.011 RESID 59 (P): C 177.400 177.400 177.199 0.201 RESID 59 (P): CA 63.100 63.100 62.672 0.428 RESID 59 (P): CB 31.900 31.900 32.158 -0.258 RESID 60 (S): N 114.900 114.900 120.618 -5.718 RESID 60 (S): HA 4.340 4.340 4.182 0.158 RESID 60 (S): C 174.700 174.700 176.005 -1.305 RESID 60 (S): CA 59.100 59.100 60.590 -1.490 RESID 60 (S): CB 63.200 63.200 63.380 -0.180 RESID 60 (S): H 8.360 8.360 8.685 -0.325 RESID 61 (N): N 120.800 120.800 120.383 0.417 RESID 61 (N): HA 4.810 4.810 4.377 0.433 RESID 61 (N): C 175.500 175.500 175.153 0.347 RESID 61 (N): CA 53.000 53.000 55.695 -2.695 RESID 61 (N): CB 37.900 37.900 37.996 -0.096 RESID 61 (N): H 7.990 7.990 8.965 -0.975 RESID 62 (C): N 117.800 117.800 118.461 -0.661 RESID 62 (C): HA 4.590 4.590 4.577 0.013 RESID 62 (C): C 175.300 175.300 176.008 -0.708 RESID 62 (C): CA 59.200 59.200 61.104 -1.904 RESID 62 (C): CB 27.400 27.400 29.887 -2.487 RESID 62 (C): H 8.260 8.260 7.978 0.282 RESID 63 (G): N 111.300 111.300 107.916 3.384 RESID 63 (G): C 175.600 175.600 175.054 0.546 RESID 63 (G): CA 46.300 46.300 47.382 -1.081 RESID 63 (G): H 8.520 8.520 8.407 0.113 RESID 64 (L): N 122.400 122.400 116.026 6.374 RESID 64 (L): HA 4.050 4.050 4.616 -0.566 RESID 64 (L): C 177.900 177.900 177.368 0.532 RESID 64 (L): CA 57.600 57.600 55.676 1.923 RESID 64 (L): CB 42.000 42.000 41.563 0.437 RESID 64 (L): H 7.910 7.910 7.634 0.276 RESID 65 (E): N 117.900 117.900 119.304 -1.404 RESID 65 (E): HA 3.910 3.910 4.115 -0.205 RESID 65 (E): C 179.100 179.100 178.235 0.865 RESID 65 (E): CA 60.000 60.000 58.453 1.547 RESID 65 (E): CB 28.400 28.400 29.895 -1.494 RESID 65 (E): H 8.660 8.660 7.608 1.052 RESID 66 (E): N 120.000 120.000 119.717 0.283 RESID 66 (E): HA 4.120 4.120 3.964 0.156 RESID 66 (E): C 178.200 178.200 178.430 -0.230 RESID 66 (E): CA 59.100 59.100 59.231 -0.131 RESID 66 (E): CB 29.100 29.100 29.038 0.062 RESID 66 (E): H 8.220 8.220 7.778 0.442 RESID 67 (K): N 119.300 119.300 118.517 0.783 RESID 67 (K): HA 4.140 4.140 4.108 0.032 RESID 67 (K): C 179.400 179.400 178.608 0.792 RESID 67 (K): CA 58.900 58.900 57.988 0.912 RESID 67 (K): CB 32.100 32.100 31.588 0.512 RESID 67 (K): H 7.780 7.780 8.267 -0.487 RESID 68 (I): N 118.400 118.400 119.937 -1.537 RESID 68 (I): HA 3.720 3.720 3.767 -0.047 RESID 68 (I): C 177.800 177.800 177.431 0.369 RESID 68 (I): CA 64.500 64.500 64.235 0.265 RESID 68 (I): CB 37.300 37.300 37.817 -0.517 RESID 68 (I): H 8.230 8.230 7.788 0.442 RESID 69 (A): N 122.900 122.900 120.753 2.147 RESID 69 (A): HA 4.220 4.220 4.042 0.178 RESID 69 (A): C 179.600 179.600 178.712 0.888 RESID 69 (A): CA 54.400 54.400 54.614 -0.214 RESID 69 (A): CB 17.900 17.900 18.755 -0.855 RESID 69 (A): H 8.070 8.070 7.670 0.400 RESID 70 (N): N 115.400 115.400 115.443 -0.043 RESID 70 (N): HA 4.870 4.870 4.692 0.178 RESID 70 (N): C 176.500 176.500 177.226 -0.726 RESID 70 (N): CA 54.300 54.300 54.326 -0.026 RESID 70 (N): CB 38.700 38.700 39.051 -0.351 RESID 70 (N): H 7.880 7.880 8.030 -0.150 RESID 71 (L): N 120.600 120.600 116.197 4.403 RESID 71 (L): HA 4.330 4.330 4.334 -0.004 RESID 71 (L): C 178.300 178.300 177.767 0.533 RESID 71 (L): CA 56.300 56.300 55.523 0.777 RESID 71 (L): CB 42.300 42.300 41.910 0.390 RESID 71 (L): H 7.820 7.820 7.543 0.277 RESID 72 (G): N 106.800 106.800 107.392 -0.592 RESID 72 (G): C 174.400 174.400 172.848 1.552 RESID 72 (G): CA 45.700 45.700 44.109 1.591 RESID 72 (G): H 8.240 8.240 7.832 0.408 RESID 73 (S): N 115.600 115.600 115.359 0.241 RESID 73 (S): HA 4.570 4.570 4.509 0.061 RESID 73 (S): C 175.000 175.000 175.375 -0.375 RESID 73 (S): CA 58.900 58.900 58.062 0.838 RESID 73 (S): CB 63.600 63.600 64.055 -0.455 RESID 73 (S): H 8.220 8.220 8.278 -0.058 RESID 74 (C): N 119.300 119.300 123.028 -3.728 RESID 74 (C): HA 4.650 4.650 4.341 0.309 RESID 74 (C): C 174.500 174.500 174.467 0.033 RESID 74 (C): CA 58.700 58.700 58.418 0.282 RESID 74 (C): CB 27.700 27.700 25.668 2.032 RESID 74 (C): H 8.260 8.260 8.464 -0.204 RESID 75 (N): N 120.000 120.000 122.256 -2.256 RESID 75 (N): HA 4.840 4.840 4.486 0.354 RESID 75 (N): C 174.700 174.700 175.772 -1.072 RESID 75 (N): CA 53.800 53.800 53.474 0.326 RESID 75 (N): CB 38.900 38.900 39.518 -0.618 RESID 75 (N): H 8.430 8.430 7.986 0.444 RESID 76 (D): N 119.200 119.200 123.574 -4.374 RESID 76 (D): HA 4.670 4.670 4.436 0.234 RESID 76 (D): C 175.500 175.500 176.843 -1.343 RESID 76 (D): CA 54.400 54.400 56.103 -1.703 RESID 76 (D): CB 40.600 40.600 40.990 -0.390 RESID 76 (D): H 8.300 8.300 8.840 -0.540 RESID 77 (S): N 112.800 112.800 114.091 -1.291 RESID 77 (S): HA 4.260 4.260 4.508 -0.248 RESID 77 (S): C 173.300 173.300 173.989 -0.689 RESID 77 (S): CA 59.000 59.000 59.250 -0.250 RESID 77 (S): CB 63.100 63.100 63.194 -0.094 RESID 77 (S): H 8.220 8.220 8.283 -0.063 RESID 78 (K): N 120.600 120.600 117.295 3.305 RESID 78 (K): HA 4.560 4.560 3.990 0.570 RESID 78 (K): C 175.300 175.300 176.777 -1.477 RESID 78 (K): CA 55.600 55.600 57.252 -1.653 RESID 78 (K): CB 33.300 33.300 31.029 2.271 RESID 78 (K): H 7.930 7.930 7.646 0.284 RESID 79 (L): N 123.700 123.700 120.904 2.796 RESID 79 (L): HA 4.780 4.780 4.350 0.430 RESID 79 (L): C 176.100 176.100 177.240 -1.140 RESID 79 (L): CA 54.200 54.200 55.610 -1.410 RESID 79 (L): CB 42.000 42.000 42.616 -0.616 RESID 79 (L): H 9.020 9.020 8.177 0.843 RESID 80 (E): N 121.200 121.200 116.292 4.908 RESID 80 (E): HA 4.900 4.900 4.911 -0.011 RESID 80 (E): C 177.100 177.100 176.778 0.322 RESID 80 (E): CA 55.200 55.200 54.957 0.243 RESID 80 (E): CB 31.600 31.600 32.550 -0.950 RESID 80 (E): H 8.630 8.630 8.053 0.577 RESID 81 (F): N 123.500 123.500 123.932 -0.432 RESID 81 (F): HA 3.530 3.530 3.021 0.509 RESID 81 (F): C 177.000 177.000 176.217 0.783 RESID 81 (F): CA 62.300 62.300 62.874 -0.574 RESID 81 (F): CB 38.500 38.500 39.288 -0.788 RESID 81 (F): H 9.360 9.360 8.217 1.143 RESID 82 (R): N 116.500 116.500 117.693 -1.193 RESID 82 (R): HA 4.040 4.040 3.959 0.081 RESID 82 (R): C 178.000 178.000 178.090 -0.090 RESID 82 (R): CA 59.200 59.200 58.831 0.369 RESID 82 (R): CB 29.200 29.200 28.878 0.322 RESID 82 (R): H 8.940 8.940 8.806 0.134 RESID 83 (S): N 115.700 115.700 116.361 -0.661 RESID 83 (S): HA 4.510 4.510 4.297 0.213 RESID 83 (S): C 175.800 175.800 176.063 -0.263 RESID 83 (S): CA 61.700 61.700 60.261 1.438 RESID 83 (S): CB 62.700 62.700 63.057 -0.357 RESID 83 (S): H 7.610 7.610 7.838 -0.228 RESID 84 (F): N 122.200 122.200 124.167 -1.967 RESID 84 (F): HA 4.220 4.220 4.157 0.063 RESID 84 (F): C 175.000 175.000 176.189 -1.189 RESID 84 (F): CA 60.000 60.000 61.366 -1.366 RESID 84 (F): CB 39.200 39.200 39.209 -0.009 RESID 84 (F): H 7.490 7.490 7.542 -0.052 RESID 85 (W): N 120.700 120.700 119.854 0.846 RESID 85 (W): HA 3.760 3.760 4.122 -0.362 RESID 85 (W): CA 59.800 59.800 60.481 -0.681 RESID 85 (W): CB 29.200 29.200 29.535 -0.335 RESID 85 (W): H 8.770 8.770 7.703 1.067 RESID 86 (E): N 119.100 119.100 117.241 1.859 RESID 86 (E): HA 4.080 4.080 3.822 0.258 RESID 86 (E): C 179.100 179.100 178.820 0.280 RESID 86 (E): CA 59.300 59.300 59.224 0.076 RESID 86 (E): CB 29.500 29.500 29.091 0.409 RESID 86 (E): H 8.150 8.150 8.367 -0.217 RESID 87 (L): N 120.800 120.800 120.220 0.580 RESID 87 (L): HA 4.050 4.050 4.045 0.005 RESID 87 (L): C 178.900 178.900 178.262 0.638 RESID 87 (L): CA 57.900 57.900 57.150 0.750 RESID 87 (L): CB 41.300 41.300 41.931 -0.631 RESID 87 (L): H 7.600 7.600 7.344 0.256 RESID 88 (I): N 115.200 115.200 119.692 -4.492 RESID 88 (I): HA 3.580 3.580 3.396 0.184 RESID 88 (I): C 177.300 177.300 177.416 -0.116 RESID 88 (I): CA 63.000 63.000 65.233 -2.233 RESID 88 (I): CB 35.600 35.600 36.728 -1.128 RESID 88 (I): H 7.960 7.960 7.548 0.412 RESID 89 (G): N 108.100 108.100 107.126 0.974 RESID 89 (G): C 175.700 175.700 175.578 0.122 RESID 89 (G): CA 45.400 45.400 47.193 -1.793 RESID 89 (G): H 7.620 7.620 7.881 -0.261 RESID 90 (E): N 120.000 120.000 121.928 -1.928 RESID 90 (E): HA 3.960 3.960 4.098 -0.138 RESID 90 (E): C 179.100 179.100 178.704 0.396 RESID 90 (E): CA 58.200 58.200 58.507 -0.307 RESID 90 (E): CB 28.800 28.800 29.334 -0.534 RESID 90 (E): H 7.410 7.410 7.240 0.170 RESID 91 (A): N 122.400 122.400 122.679 -0.279 RESID 91 (A): HA 4.020 4.020 3.981 0.039 RESID 91 (A): C 178.700 178.700 179.678 -0.978 RESID 91 (A): CA 54.000 54.000 54.799 -0.799 RESID 91 (A): CB 18.000 18.000 18.137 -0.137 RESID 91 (A): H 7.610 7.610 8.000 -0.390 RESID 92 (A): N 118.000 118.000 117.131 0.869 RESID 92 (A): HA 3.670 3.670 4.124 -0.454 RESID 92 (A): C 177.900 177.900 177.881 0.019 RESID 92 (A): CA 53.900 53.900 53.280 0.620 RESID 92 (A): CB 17.900 17.900 18.526 -0.626 RESID 92 (A): H 7.740 7.740 7.970 -0.230 RESID 93 (K): N 114.600 114.600 115.872 -1.272 RESID 93 (K): HA 3.770 3.770 4.091 -0.321 RESID 93 (K): C 177.000 177.000 177.199 -0.199 RESID 93 (K): CA 57.500 57.500 56.212 1.288 RESID 93 (K): CB 31.800 31.800 32.561 -0.761 RESID 93 (K): H 7.200 7.200 7.775 -0.575 RESID 94 (S): N 113.000 113.000 113.917 -0.917 RESID 94 (S): HA 4.450 4.450 4.378 0.072 RESID 94 (S): C 174.500 174.500 174.503 -0.003 RESID 94 (S): CA 58.800 58.800 59.326 -0.526 RESID 94 (S): CB 63.900 63.900 64.561 -0.661 RESID 94 (S): H 7.530 7.530 7.804 -0.274 RESID 95 (V): N 122.100 122.100 120.339 1.761 RESID 95 (V): HA 3.940 3.940 4.152 -0.212 RESID 95 (V): C 175.400 175.400 173.559 1.841 RESID 95 (V): CA 63.200 63.200 62.186 1.014 RESID 95 (V): CB 31.500 31.500 33.139 -1.639 RESID 95 (V): H 7.440 7.440 7.296 0.144 RESID 96 (K): N 126.300 126.300 125.775 0.525 RESID 96 (K): HA 4.400 4.400 4.578 -0.178 RESID 96 (K): C 176.000 176.000 175.188 0.812 RESID 96 (K): CA 55.500 55.500 54.962 0.538 RESID 96 (K): CB 32.500 32.500 34.901 -2.401 RESID 96 (K): H 8.470 8.470 8.208 0.262 RESID 97 (L): N 123.400 123.400 123.493 -0.093 RESID 97 (L): HA 4.410 4.410 4.299 0.111 RESID 97 (L): C 176.700 176.700 178.078 -1.378 RESID 97 (L): CA 54.400 54.400 55.300 -0.899 RESID 97 (L): CB 42.300 42.300 42.006 0.294 RESID 97 (L): H 8.140 8.140 8.394 -0.254 RESID 98 (E): N 121.400 121.400 126.453 -5.053 RESID 98 (E): HA 4.340 4.340 4.279 0.061 RESID 98 (E): C 175.900 175.900 175.696 0.204 RESID 98 (E): CA 56.200 56.200 55.969 0.231 RESID 98 (E): CB 30.100 30.100 29.148 0.952 RESID 98 (E): H 8.320 8.320 8.708 -0.388 RESID 99 (R): N 122.800 122.800 121.870 0.930 RESID 99 (R): HA 4.810 4.810 4.542 0.268 RESID 99 (R): C 173.900 173.900 174.732 -0.832 RESID 99 (R): CA 53.600 53.600 53.140 0.460 RESID 99 (R): CB 29.900 29.900 29.296 0.605 RESID 99 (R): H 8.280 8.280 7.825 0.455 RESID 100 (P): HA 4.520 4.520 4.587 -0.067 RESID 100 (P): C 176.700 176.700 175.945 0.755 RESID 100 (P): CA 62.800 62.800 63.252 -0.452 RESID 100 (P): CB 31.700 31.700 31.912 -0.212 RESID 101 (V): N 120.500 120.500 122.542 -2.042 RESID 101 (V): HA 4.130 4.130 4.113 0.017 RESID 101 (V): C 176.000 176.000 176.775 -0.775 RESID 101 (V): CA 62.100 62.100 62.930 -0.830 RESID 101 (V): CB 32.200 32.200 32.761 -0.562 RESID 101 (V): H 8.230 8.230 8.480 -0.250 RESID 102 (R): N 124.600 124.600 119.488 5.112 RESID 102 (R): HA 4.420 4.420 3.840 0.580 RESID 102 (R): C 176.400 176.400 176.104 0.296 RESID 102 (R): CA 55.900 55.900 57.270 -1.371 RESID 102 (R): CB 30.700 30.700 28.251 2.449 RESID 102 (R): H 8.390 8.390 8.668 -0.278 RESID 103 (G): N 110.400 110.400 108.080 2.320 RESID 103 (G): C 172.900 172.900 173.769 -0.869 RESID 103 (G): CA 45.000 45.000 45.047 -0.047 RESID 103 (G): H 8.400 8.400 7.698 0.702 N HA C CA CB H RESID 6 (S): 0.935 -0.043 -0.544 -0.432 -0.445 -0.348 RESID 7 (A): 1.391 0.416 -1.281 -1.440 2.149 -0.289 RESID 8 (N): -1.131 0.275 -1.859 -3.538 0.418 0.082 RESID 9 (A): 3.555 -0.247 -1.239 -1.628 0.976 -0.393 RESID 10 (E): 2.023 -0.013 -0.480 -1.062 -0.105 0.499 RESID 11 (D): 1.159 0.004 0.340 0.742 -1.471 0.732 RESID 12 (A): 2.053 0.013 1.130 -0.531 0.199 0.065 RESID 13 (Q): 1.787 0.297 -0.641 -1.955 1.755 -0.985 RESID 14 (E): 3.578 0.274 -0.944 -1.801 0.264 -0.181 RESID 15 (F): 4.177 0.253 0.523 -2.780 -0.108 0.728 RESID 16 (S): 2.786 0.364 -1.091 -0.251 1.060 0.463 RESID 17 (D): -1.213 0.103 1.176 0.165 -1.076 0.391 RESID 18 (V): 1.318 -0.312 -0.100 2.224 -0.155 0.341 RESID 19 (E): 0.028 -0.266 -0.027 0.199 -0.831 0.340 RESID 20 (R): 0.422 0.017 0.472 0.011 -0.120 0.088 RESID 21 (A): 0.608 0.209 -0.275 0.558 -0.397 0.510 RESID 22 (I): -1.205 0.126 -0.315 0.165 -0.198 -0.269 RESID 23 (E): -0.162 0.077 -1.001 -0.088 0.004 0.430 RESID 24 (T): 1.419 -0.100 -0.003 0.036 -0.532 0.419 RESID 25 (L): 3.843 -0.213 0.027 1.422 0.189 0.184 RESID 26 (I): -0.500 0.157 -0.277 0.767 -1.074 0.064 RESID 27 (K): 0.031 0.008 0.661 0.619 0.558 0.277 RESID 28 (N): 0.814 -0.234 -0.755 1.768 1.610 0.320 RESID 29 (F): -1.621 0.374 -1.166 0.333 0.041 0.136 RESID 30 (H): -1.437 0.180 0.818 -0.525 0.093 0.473 RESID 31 (Q): 2.230 -0.066 -0.094 0.239 -0.928 0.094 RESID 32 (Y): -1.719 -0.398 -0.814 2.396 -1.492 -0.429 RESID 33 (S): -4.531 0.335 0.672 -1.565 1.997 -0.647 RESID 34 (V): 4.552 0.020 1.594 0.871 -0.213 0.295 RESID 35 (E): 3.172 -0.193 0.310 0.593 -1.825 0.278 RESID 36 (G): -1.094 ----- 0.329 0.842 ----- 0.810 RESID 37 (G): 3.007 ----- -1.392 1.235 ----- -0.188 RESID 38 (K): -4.463 0.537 -2.598 -2.537 0.016 -0.673 RESID 39 (E): 1.638 0.211 -0.879 -0.633 0.945 0.115 RESID 40 (T): -1.776 0.285 0.426 -0.643 0.337 -0.450 RESID 41 (L): 1.783 0.443 0.818 -0.124 0.429 0.158 RESID 42 (T): 3.493 0.069 0.418 0.858 -2.289 0.528 RESID 43 (P): ----- -0.011 -0.029 0.269 -0.056 ----- RESID 44 (S): -1.329 0.041 0.044 -0.518 -0.992 0.142 RESID 45 (E): 3.007 0.033 0.634 0.948 0.540 -0.148 RESID 46 (L): -3.684 0.085 -0.793 -0.886 -1.177 0.287 RESID 47 (R): 3.805 -0.319 0.541 1.372 -0.369 0.670 RESID 48 (D): 1.532 -0.214 -1.403 0.066 -3.127 0.674 RESID 49 (L): 3.070 -0.698 0.988 1.284 -0.102 -0.201 RESID 50 (V): -0.925 0.039 0.876 -0.502 0.139 0.610 RESID 51 (T): 0.800 -0.051 0.087 0.545 0.301 0.280 RESID 52 (Q): -1.249 -0.044 1.632 -0.007 -0.798 0.532 RESID 53 (Q): -4.615 0.358 0.449 -1.166 -3.202 0.528 RESID 54 (L): -0.389 0.395 2.049 1.444 0.212 -0.047 RESID 55 (P): ----- 0.146 0.726 0.529 -1.202 ----- RESID 56 (H): 0.211 0.139 -0.245 -0.330 -0.820 1.580 RESID 57 (L): -2.867 0.085 -0.280 -0.509 0.122 -0.153 RESID 58 (M): -0.611 -0.267 -1.604 0.544 -1.418 0.221 RESID 59 (P): ----- -0.011 0.201 0.428 -0.258 ----- RESID 60 (S): -5.718 0.158 -1.305 -1.490 -0.180 -0.325 RESID 61 (N): 0.417 0.433 0.347 -2.695 -0.096 -0.975 RESID 62 (C): -0.661 0.013 -0.708 -1.904 -2.487 0.282 RESID 63 (G): 3.384 ----- 0.546 -1.081 ----- 0.113 RESID 64 (L): 6.374 -0.566 0.532 1.923 0.437 0.276 RESID 65 (E): -1.404 -0.205 0.865 1.547 -1.494 1.052 RESID 66 (E): 0.283 0.156 -0.230 -0.131 0.062 0.442 RESID 67 (K): 0.783 0.032 0.792 0.912 0.512 -0.487 RESID 68 (I): -1.537 -0.047 0.369 0.265 -0.517 0.442 RESID 69 (A): 2.147 0.178 0.888 -0.214 -0.855 0.400 RESID 70 (N): -0.043 0.178 -0.726 -0.026 -0.351 -0.150 RESID 71 (L): 4.403 -0.004 0.533 0.777 0.390 0.277 RESID 72 (G): -0.592 ----- 1.552 1.591 ----- 0.408 RESID 73 (S): 0.241 0.061 -0.375 0.838 -0.455 -0.058 RESID 74 (C): -3.728 0.309 0.033 0.282 2.032 -0.204 RESID 75 (N): -2.256 0.354 -1.072 0.326 -0.618 0.444 RESID 76 (D): -4.374 0.234 -1.343 -1.703 -0.390 -0.540 RESID 77 (S): -1.291 -0.248 -0.689 -0.250 -0.094 -0.063 RESID 78 (K): 3.305 0.570 -1.477 -1.653 2.271 0.284 RESID 79 (L): 2.796 0.430 -1.140 -1.410 -0.616 0.843 RESID 80 (E): 4.908 -0.011 0.322 0.243 -0.950 0.577 RESID 81 (F): -0.432 0.509 0.783 -0.574 -0.788 1.143 RESID 82 (R): -1.193 0.081 -0.090 0.369 0.322 0.134 RESID 83 (S): -0.661 0.213 -0.263 1.438 -0.357 -0.228 RESID 84 (F): -1.967 0.063 -1.189 -1.366 -0.009 -0.052 RESID 85 (W): 0.846 -0.362 ----- -0.681 -0.335 1.067 RESID 86 (E): 1.859 0.258 0.280 0.076 0.409 -0.217 RESID 87 (L): 0.580 0.005 0.638 0.750 -0.631 0.256 RESID 88 (I): -4.492 0.184 -0.116 -2.233 -1.128 0.412 RESID 89 (G): 0.974 ----- 0.122 -1.793 ----- -0.261 RESID 90 (E): -1.928 -0.138 0.396 -0.307 -0.534 0.170 RESID 91 (A): -0.279 0.039 -0.978 -0.799 -0.137 -0.390 RESID 92 (A): 0.869 -0.454 0.019 0.620 -0.626 -0.230 RESID 93 (K): -1.272 -0.321 -0.199 1.288 -0.761 -0.575 RESID 94 (S): -0.917 0.072 -0.003 -0.526 -0.661 -0.274 RESID 95 (V): 1.761 -0.212 1.841 1.014 -1.639 0.144 RESID 96 (K): 0.525 -0.178 0.812 0.538 -2.401 0.262 RESID 97 (L): -0.093 0.111 -1.378 -0.899 0.294 -0.254 RESID 98 (E): -5.053 0.061 0.204 0.231 0.952 -0.388 RESID 99 (R): 0.930 0.268 -0.832 0.460 0.605 0.455 RESID 100 (P): ----- -0.067 0.755 -0.452 -0.212 ----- RESID 101 (V): -2.042 0.017 -0.775 -0.830 -0.562 -0.250 RESID 102 (R): 5.112 0.580 0.296 -1.371 2.449 -0.278 RESID 103 (G): 2.320 ----- -0.869 -0.047 ----- 0.702 DATA CS_STAT_INFO N RMS: 2.495 ppm Count: 95 Average Difference: -0.328 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 95 Average Difference: -0.032 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 98 Average Difference: 0.091 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 99 Average Difference: 0.108 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 93 Average Difference: 0.248 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 95 Average Difference: -0.140 +/- 0.454 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 5 (R): N 124.100 124.100 124.392 -0.292 RESID 5 (R): HA 4.050 4.050 4.445 -0.395 RESID 5 (R): C 173.800 173.800 176.296 -2.496 RESID 5 (R): CA 56.000 56.000 56.160 -0.160 RESID 5 (R): CB 30.700 30.700 30.961 -0.261 RESID 5 (R): H 8.570 8.570 8.827 -0.257 RESID 6 (S): N 117.500 117.500 119.017 -1.517 RESID 6 (S): HA 4.510 4.510 4.427 0.083 RESID 6 (S): C 174.100 174.100 175.553 -1.453 RESID 6 (S): CA 58.000 58.000 59.186 -1.186 RESID 6 (S): CB 63.700 63.700 63.370 0.330 RESID 6 (S): H 8.370 8.370 8.676 -0.306 RESID 7 (A): N 125.900 125.900 124.331 1.569 RESID 7 (A): HA 4.400 4.400 3.964 0.436 RESID 7 (A): C 177.200 177.200 178.917 -1.717 RESID 7 (A): CA 52.600 52.600 54.123 -1.523 RESID 7 (A): CB 19.000 19.000 16.719 2.281 RESID 7 (A): H 8.410 8.410 8.638 -0.228 RESID 8 (N): N 117.400 117.400 117.802 -0.402 RESID 8 (N): HA 4.770 4.770 4.381 0.389 RESID 8 (N): C 174.900 174.900 176.437 -1.537 RESID 8 (N): CA 52.900 52.900 55.754 -2.854 RESID 8 (N): CB 38.800 38.800 38.748 0.052 RESID 8 (N): H 8.360 8.360 8.433 -0.073 RESID 9 (A): N 124.400 124.400 119.118 5.282 RESID 9 (A): HA 4.350 4.350 4.411 -0.061 RESID 9 (A): C 177.800 177.800 179.849 -2.049 RESID 9 (A): CA 52.700 52.700 53.845 -1.145 RESID 9 (A): CB 18.900 18.900 18.448 0.452 RESID 9 (A): H 8.270 8.270 8.207 0.063 RESID 10 (E): N 119.300 119.300 120.132 -0.832 RESID 10 (E): HA 4.310 4.310 4.195 0.115 RESID 10 (E): C 176.400 176.400 176.653 -0.253 RESID 10 (E): CA 56.900 56.900 58.516 -1.616 RESID 10 (E): CB 29.600 29.600 30.162 -0.562 RESID 10 (E): H 8.470 8.470 7.687 0.783 RESID 11 (D): N 120.600 120.600 119.048 1.552 RESID 11 (D): HA 4.610 4.610 4.650 -0.040 RESID 11 (D): C 176.100 176.100 174.769 1.331 RESID 11 (D): CA 54.300 54.300 52.843 1.457 RESID 11 (D): CB 40.800 40.800 40.822 -0.022 RESID 11 (D): H 8.200 8.200 7.870 0.330 RESID 12 (A): N 123.800 123.800 121.453 2.347 RESID 12 (A): HA 4.090 4.090 3.844 0.246 RESID 12 (A): C 177.800 177.800 176.415 1.385 RESID 12 (A): CA 52.500 52.500 52.961 -0.461 RESID 12 (A): CB 18.800 18.800 18.771 0.028 RESID 12 (A): H 8.070 8.070 6.967 1.103 RESID 13 (Q): N 118.500 118.500 123.375 -4.875 RESID 13 (Q): HA 4.270 4.270 4.167 0.103 RESID 13 (Q): C 175.700 175.700 176.551 -0.851 RESID 13 (Q): CA 55.900 55.900 56.773 -0.873 RESID 13 (Q): CB 29.100 29.100 29.810 -0.710 RESID 13 (Q): H 8.230 8.230 8.435 -0.205 RESID 14 (E): N 120.600 120.600 120.826 -0.226 RESID 14 (E): HA 4.300 4.300 4.204 0.096 RESID 14 (E): C 175.800 175.800 176.783 -0.983 RESID 14 (E): CA 55.800 55.800 57.328 -1.528 RESID 14 (E): CB 29.900 29.900 29.260 0.640 RESID 14 (E): H 8.100 8.100 8.678 -0.578 RESID 15 (F): N 121.100 121.100 118.971 2.129 RESID 15 (F): HA 4.880 4.880 4.608 0.272 RESID 15 (F): C 176.900 176.900 177.040 -0.140 RESID 15 (F): CA 55.300 55.300 56.165 -0.865 RESID 15 (F): CB 39.300 39.300 39.121 0.179 RESID 15 (F): H 8.030 8.030 7.534 0.496 RESID 16 (S): N 119.400 119.400 116.090 3.310 RESID 16 (S): HA 4.850 4.850 4.369 0.481 RESID 16 (S): C 174.800 174.800 175.667 -0.867 RESID 16 (S): CA 57.000 57.000 58.591 -1.591 RESID 16 (S): CB 65.600 65.600 64.738 0.862 RESID 16 (S): H 9.530 9.530 8.984 0.546 RESID 17 (D): N 121.300 121.300 125.057 -3.757 RESID 17 (D): HA 4.550 4.550 4.445 0.105 RESID 17 (D): C 179.700 179.700 177.782 1.918 RESID 17 (D): CA 58.000 58.000 57.581 0.419 RESID 17 (D): CB 39.500 39.500 40.599 -1.099 RESID 17 (D): H 9.270 9.270 8.999 0.271 RESID 18 (V): N 120.600 120.600 119.183 1.417 RESID 18 (V): HA 3.680 3.680 3.969 -0.289 RESID 18 (V): C 176.900 176.900 177.184 -0.284 RESID 18 (V): CA 66.500 66.500 64.843 1.657 RESID 18 (V): CB 31.900 31.900 32.066 -0.165 RESID 18 (V): H 8.230 8.230 7.965 0.265 RESID 19 (E): N 121.000 121.000 120.131 0.869 RESID 19 (E): HA 3.740 3.740 4.162 -0.422 RESID 19 (E): C 178.600 178.600 178.849 -0.249 RESID 19 (E): CA 60.000 60.000 59.482 0.518 RESID 19 (E): CB 28.700 28.700 29.681 -0.981 RESID 19 (E): H 8.180 8.180 7.912 0.268 RESID 20 (R): N 118.100 118.100 117.416 0.684 RESID 20 (R): HA 4.300 4.300 4.300 -0.000 RESID 20 (R): C 178.700 178.700 178.079 0.621 RESID 20 (R): CA 59.100 59.100 58.864 0.236 RESID 20 (R): CB 29.700 29.700 29.843 -0.143 RESID 20 (R): H 8.920 8.920 8.915 0.005 RESID 21 (A): N 123.800 123.800 123.801 -0.001 RESID 21 (A): HA 4.420 4.420 4.168 0.252 RESID 21 (A): C 179.300 179.300 179.549 -0.249 RESID 21 (A): CA 55.200 55.200 54.962 0.238 RESID 21 (A): CB 17.900 17.900 18.136 -0.236 RESID 21 (A): H 8.060 8.060 7.739 0.321 RESID 22 (I): N 118.200 118.200 119.063 -0.863 RESID 22 (I): HA 3.720 3.720 3.743 -0.023 RESID 22 (I): C 177.500 177.500 177.960 -0.460 RESID 22 (I): CA 66.000 66.000 65.675 0.325 RESID 22 (I): CB 37.400 37.400 37.738 -0.338 RESID 22 (I): H 8.010 8.010 7.684 0.326 RESID 23 (E): N 120.100 120.100 119.980 0.120 RESID 23 (E): HA 3.960 3.960 4.075 -0.115 RESID 23 (E): C 178.000 178.000 179.244 -1.244 RESID 23 (E): CA 60.300 60.300 60.028 0.272 RESID 23 (E): CB 29.500 29.500 29.404 0.096 RESID 23 (E): H 8.450 8.450 7.821 0.629 RESID 24 (T): N 117.300 117.300 115.326 1.974 RESID 24 (T): HA 4.010 4.010 4.124 -0.114 RESID 24 (T): C 177.000 177.000 176.552 0.448 RESID 24 (T): CA 67.100 67.100 66.430 0.670 RESID 24 (T): CB 68.200 68.200 68.911 -0.711 RESID 24 (T): H 8.720 8.720 8.138 0.582 RESID 25 (L): N 123.400 123.400 118.871 4.529 RESID 25 (L): HA 4.280 4.280 4.589 -0.309 RESID 25 (L): C 178.200 178.200 179.136 -0.936 RESID 25 (L): CA 59.300 59.300 57.619 1.681 RESID 25 (L): CB 41.700 41.700 41.985 -0.285 RESID 25 (L): H 8.150 8.150 7.779 0.371 RESID 26 (I): N 119.500 119.500 121.941 -2.441 RESID 26 (I): HA 4.000 4.000 4.009 -0.009 RESID 26 (I): C 177.900 177.900 177.554 0.346 RESID 26 (I): CA 64.100 64.100 63.896 0.204 RESID 26 (I): CB 37.300 37.300 38.024 -0.724 RESID 26 (I): H 8.510 8.510 8.647 -0.137 RESID 27 (K): N 120.500 120.500 119.442 1.058 RESID 27 (K): HA 4.150 4.150 3.672 0.478 RESID 27 (K): C 179.600 179.600 178.239 1.361 RESID 27 (K): CA 60.100 60.100 58.657 1.443 RESID 27 (K): CB 32.000 32.000 31.317 0.683 RESID 27 (K): H 9.000 9.000 8.319 0.681 RESID 28 (N): N 117.300 117.300 117.631 -0.331 RESID 28 (N): HA 4.560 4.560 4.721 -0.161 RESID 28 (N): C 176.000 176.000 177.038 -1.038 RESID 28 (N): CA 57.700 57.700 55.858 1.842 RESID 28 (N): CB 40.300 40.300 38.747 1.553 RESID 28 (N): H 7.990 7.990 7.707 0.283 RESID 29 (F): N 119.100 119.100 121.197 -2.097 RESID 29 (F): HA 3.910 3.910 3.677 0.233 RESID 29 (F): C 176.200 176.200 176.681 -0.481 RESID 29 (F): CA 61.200 61.200 61.193 0.007 RESID 29 (F): CB 38.600 38.600 38.898 -0.298 RESID 29 (F): H 7.990 7.990 8.161 -0.171 RESID 30 (H): N 114.700 114.700 116.332 -1.632 RESID 30 (H): HA 4.320 4.320 4.488 -0.168 RESID 30 (H): C 177.400 177.400 177.036 0.364 RESID 30 (H): CA 58.500 58.500 58.486 0.014 RESID 30 (H): CB 29.600 29.600 29.813 -0.213 RESID 30 (H): H 8.180 8.180 7.806 0.374 RESID 31 (Q): N 118.500 118.500 116.329 2.171 RESID 31 (Q): HA 4.080 4.080 4.173 -0.093 RESID 31 (Q): C 176.600 176.600 176.572 0.028 RESID 31 (Q): CA 57.800 57.800 57.543 0.257 RESID 31 (Q): CB 28.400 28.400 29.112 -0.712 RESID 31 (Q): H 8.280 8.280 8.534 -0.254 RESID 32 (Y): N 115.700 115.700 117.654 -1.954 RESID 32 (Y): HA 4.210 4.210 4.530 -0.320 RESID 32 (Y): C 174.800 174.800 177.079 -2.279 RESID 32 (Y): CA 59.700 59.700 58.934 0.766 RESID 32 (Y): CB 38.700 38.700 40.512 -1.812 RESID 32 (Y): H 7.410 7.410 7.785 -0.375 RESID 33 (S): N 114.000 114.000 116.900 -2.900 RESID 33 (S): HA 4.530 4.530 4.442 0.088 RESID 33 (S): C 175.000 175.000 174.483 0.517 RESID 33 (S): CA 57.200 57.200 59.079 -1.879 RESID 33 (S): CB 63.200 63.200 61.659 1.541 RESID 33 (S): H 7.260 7.260 8.174 -0.914 RESID 34 (V): N 126.600 126.600 122.619 3.981 RESID 34 (V): HA 4.010 4.010 3.971 0.039 RESID 34 (V): C 177.800 177.800 176.534 1.266 RESID 34 (V): CA 64.400 64.400 62.764 1.636 RESID 34 (V): CB 32.100 32.100 31.868 0.232 RESID 34 (V): H 8.490 8.490 7.917 0.573 RESID 35 (E): N 122.100 122.100 120.309 1.791 RESID 35 (E): HA 4.250 4.250 4.165 0.085 RESID 35 (E): C 177.800 177.800 177.324 0.476 RESID 35 (E): CA 57.500 57.500 58.401 -0.901 RESID 35 (E): CB 29.800 29.800 30.050 -0.250 RESID 35 (E): H 8.980 8.980 9.199 -0.219 RESID 36 (G): N 108.500 108.500 104.902 3.598 RESID 36 (G): C 175.000 175.000 174.851 0.149 RESID 36 (G): CA 45.300 45.300 44.905 0.395 RESID 36 (G): H 8.490 8.490 7.626 0.864 RESID 37 (G): N 108.700 108.700 109.383 -0.683 RESID 37 (G): C 174.100 174.100 175.659 -1.559 RESID 37 (G): CA 45.800 45.800 45.508 0.292 RESID 37 (G): H 8.140 8.140 7.884 0.256 RESID 38 (K): N 118.000 118.000 119.125 -1.125 RESID 38 (K): HA 4.470 4.470 3.761 0.709 RESID 38 (K): C 176.000 176.000 178.572 -2.572 RESID 38 (K): CA 56.100 56.100 59.516 -3.416 RESID 38 (K): CB 32.700 32.700 30.727 1.973 RESID 38 (K): H 8.050 8.050 8.516 -0.466 RESID 39 (E): N 118.100 118.100 119.478 -1.378 RESID 39 (E): HA 4.560 4.560 4.297 0.263 RESID 39 (E): C 175.600 175.600 176.739 -1.139 RESID 39 (E): CA 56.800 56.800 57.467 -0.667 RESID 39 (E): CB 30.200 30.200 30.459 -0.259 RESID 39 (E): H 8.630 8.630 8.331 0.299 RESID 40 (T): N 108.100 108.100 108.309 -0.209 RESID 40 (T): HA 5.160 5.160 4.848 0.312 RESID 40 (T): C 173.400 173.400 172.997 0.403 RESID 40 (T): CA 59.300 59.300 59.610 -0.310 RESID 40 (T): CB 72.100 72.100 71.580 0.520 RESID 40 (T): H 7.490 7.490 7.749 -0.259 RESID 41 (L): N 120.700 120.700 121.519 -0.819 RESID 41 (L): HA 5.040 5.040 4.583 0.457 RESID 41 (L): C 177.000 177.000 175.068 1.932 RESID 41 (L): CA 53.300 53.300 54.230 -0.930 RESID 41 (L): CB 45.300 45.300 45.943 -0.643 RESID 41 (L): H 8.660 8.660 8.451 0.209 RESID 42 (T): N 113.500 113.500 116.894 -3.394 RESID 42 (T): HA 5.000 5.000 4.915 0.085 RESID 42 (T): C 174.100 174.100 174.043 0.057 RESID 42 (T): CA 59.800 59.800 59.550 0.250 RESID 42 (T): CB 68.100 68.100 69.149 -1.049 RESID 42 (T): H 9.130 9.130 9.327 -0.197 RESID 43 (P): HA 4.150 4.150 4.249 -0.099 RESID 43 (P): C 178.600 178.600 178.948 -0.348 RESID 43 (P): CA 66.200 66.200 65.725 0.474 RESID 43 (P): CB 31.700 31.700 31.645 0.055 RESID 44 (S): N 111.600 111.600 113.635 -2.035 RESID 44 (S): HA 4.170 4.170 4.209 -0.039 RESID 44 (S): C 176.200 176.200 176.460 -0.260 RESID 44 (S): CA 61.500 61.500 61.390 0.110 RESID 44 (S): CB 62.200 62.200 62.953 -0.752 RESID 44 (S): H 8.090 8.090 8.359 -0.269 RESID 45 (E): N 123.900 123.900 121.043 2.857 RESID 45 (E): HA 4.260 4.260 4.281 -0.021 RESID 45 (E): C 179.000 179.000 178.433 0.567 RESID 45 (E): CA 59.100 59.100 58.315 0.785 RESID 45 (E): CB 29.700 29.700 29.724 -0.024 RESID 45 (E): H 7.700 7.700 7.744 -0.044 RESID 46 (L): N 118.900 118.900 122.744 -3.844 RESID 46 (L): HA 4.080 4.080 3.979 0.101 RESID 46 (L): C 177.600 177.600 178.625 -1.025 RESID 46 (L): CA 57.300 57.300 58.243 -0.943 RESID 46 (L): CB 40.900 40.900 41.625 -0.725 RESID 46 (L): H 8.400 8.400 8.208 0.192 RESID 47 (R): N 119.300 119.300 115.879 3.421 RESID 47 (R): HA 3.770 3.770 4.033 -0.263 RESID 47 (R): C 178.900 178.900 178.068 0.832 RESID 47 (R): CA 60.000 60.000 58.845 1.155 RESID 47 (R): CB 29.000 29.000 29.389 -0.389 RESID 47 (R): H 8.260 8.260 7.485 0.775 RESID 48 (D): N 122.300 122.300 121.312 0.988 RESID 48 (D): HA 4.430 4.430 4.439 -0.009 RESID 48 (D): C 176.700 176.700 178.380 -1.680 RESID 48 (D): CA 57.500 57.500 58.073 -0.573 RESID 48 (D): CB 39.400 39.400 41.193 -1.793 RESID 48 (D): H 8.160 8.160 7.523 0.637 RESID 49 (L): N 122.600 122.600 117.233 5.367 RESID 49 (L): HA 3.170 3.170 4.004 -0.834 RESID 49 (L): C 179.100 179.100 178.320 0.780 RESID 49 (L): CA 59.000 59.000 57.513 1.487 RESID 49 (L): CB 41.300 41.300 41.026 0.274 RESID 49 (L): H 7.980 7.980 7.805 0.175 RESID 50 (V): N 118.200 118.200 120.871 -2.671 RESID 50 (V): HA 3.550 3.550 3.596 -0.046 RESID 50 (V): C 178.800 178.800 178.160 0.640 RESID 50 (V): CA 66.400 66.400 66.493 -0.093 RESID 50 (V): CB 31.500 31.500 31.495 0.005 RESID 50 (V): H 8.390 8.390 7.408 0.982 RESID 51 (T): N 115.000 115.000 113.960 1.040 RESID 51 (T): HA 3.990 3.990 4.156 -0.166 RESID 51 (T): C 176.000 176.000 176.185 -0.185 RESID 51 (T): CA 65.800 65.800 65.001 0.799 RESID 51 (T): CB 68.900 68.900 68.884 0.016 RESID 51 (T): H 8.480 8.480 8.010 0.470 RESID 52 (Q): N 116.400 116.400 118.577 -2.177 RESID 52 (Q): HA 4.250 4.250 4.396 -0.146 RESID 52 (Q): C 178.300 178.300 177.283 1.017 RESID 52 (Q): CA 57.800 57.800 57.547 0.252 RESID 52 (Q): CB 28.500 28.500 29.500 -1.000 RESID 52 (Q): H 8.180 8.180 8.115 0.065 RESID 53 (Q): N 112.100 112.100 115.501 -3.401 RESID 53 (Q): HA 4.850 4.850 4.576 0.274 RESID 53 (Q): C 176.900 176.900 176.240 0.660 RESID 53 (Q): CA 55.000 55.000 56.072 -1.072 RESID 53 (Q): CB 28.400 28.400 31.259 -2.859 RESID 53 (Q): H 8.490 8.490 7.965 0.525 RESID 54 (L): N 119.800 119.800 120.651 -0.851 RESID 54 (L): HA 5.250 5.250 4.911 0.339 RESID 54 (L): C 176.900 176.900 174.921 1.979 RESID 54 (L): CA 53.900 53.900 52.498 1.402 RESID 54 (L): CB 42.100 42.100 41.880 0.220 RESID 54 (L): H 7.920 7.920 7.500 0.420 RESID 55 (P): HA 4.470 4.470 4.300 0.170 RESID 55 (P): C 178.300 178.300 177.171 1.129 RESID 55 (P): CA 65.300 65.300 64.512 0.788 RESID 55 (P): CB 30.700 30.700 31.747 -1.046 RESID 56 (H): N 116.500 116.500 115.990 0.510 RESID 56 (H): HA 4.590 4.590 4.565 0.025 RESID 56 (H): C 176.300 176.300 176.406 -0.106 RESID 56 (H): CA 57.800 57.800 58.289 -0.489 RESID 56 (H): CB 28.300 28.300 29.500 -1.200 RESID 56 (H): H 9.770 9.770 8.338 1.432 RESID 57 (L): N 116.600 116.600 119.132 -2.532 RESID 57 (L): HA 4.330 4.330 4.409 -0.079 RESID 57 (L): C 176.400 176.400 175.645 0.755 RESID 57 (L): CA 55.400 55.400 55.384 0.016 RESID 57 (L): CB 42.500 42.500 42.824 -0.324 RESID 57 (L): H 7.830 7.830 8.026 -0.196 RESID 58 (M): N 118.000 118.000 117.431 0.569 RESID 58 (M): HA 4.540 4.540 4.871 -0.331 RESID 58 (M): C 171.600 171.600 173.440 -1.840 RESID 58 (M): CA 53.500 53.500 51.734 1.766 RESID 58 (M): CB 32.700 32.700 33.837 -1.137 RESID 58 (M): H 7.970 7.970 7.761 0.209 RESID 59 (P): HA 4.450 4.450 4.593 -0.143 RESID 59 (P): C 177.400 177.400 178.037 -0.637 RESID 59 (P): CA 63.100 63.100 62.160 0.940 RESID 59 (P): CB 31.900 31.900 32.861 -0.961 RESID 60 (S): N 114.900 114.900 117.848 -2.948 RESID 60 (S): HA 4.340 4.340 4.074 0.266 RESID 60 (S): C 174.700 174.700 176.467 -1.767 RESID 60 (S): CA 59.100 59.100 61.260 -2.160 RESID 60 (S): CB 63.200 63.200 63.056 0.144 RESID 60 (S): H 8.360 8.360 8.947 -0.587 RESID 61 (N): N 120.800 120.800 120.039 0.761 RESID 61 (N): HA 4.810 4.810 4.538 0.272 RESID 61 (N): C 175.500 175.500 176.374 -0.874 RESID 61 (N): CA 53.000 53.000 55.673 -2.673 RESID 61 (N): CB 37.900 37.900 38.107 -0.207 RESID 61 (N): H 7.990 7.990 8.369 -0.379 RESID 62 (C): N 117.800 117.800 116.608 1.192 RESID 62 (C): HA 4.590 4.590 4.405 0.185 RESID 62 (C): C 175.300 175.300 175.202 0.098 RESID 62 (C): CA 59.200 59.200 60.184 -0.984 RESID 62 (C): CB 27.400 27.400 28.354 -0.954 RESID 62 (C): H 8.260 8.260 7.633 0.627 RESID 63 (G): N 111.300 111.300 109.732 1.568 RESID 63 (G): C 175.600 175.600 174.183 1.417 RESID 63 (G): CA 46.300 46.300 45.086 1.214 RESID 63 (G): H 8.520 8.520 7.681 0.839 RESID 64 (L): N 122.400 122.400 120.602 1.798 RESID 64 (L): HA 4.050 4.050 4.537 -0.487 RESID 64 (L): C 177.900 177.900 178.006 -0.106 RESID 64 (L): CA 57.600 57.600 55.249 2.351 RESID 64 (L): CB 42.000 42.000 41.837 0.163 RESID 64 (L): H 7.910 7.910 8.086 -0.176 RESID 65 (E): N 117.900 117.900 119.798 -1.898 RESID 65 (E): HA 3.910 3.910 3.895 0.015 RESID 65 (E): C 179.100 179.100 177.658 1.442 RESID 65 (E): CA 60.000 60.000 58.508 1.492 RESID 65 (E): CB 28.400 28.400 28.306 0.094 RESID 65 (E): H 8.660 8.660 8.562 0.098 RESID 66 (E): N 120.000 120.000 119.707 0.293 RESID 66 (E): HA 4.120 4.120 4.072 0.048 RESID 66 (E): C 178.200 178.200 178.372 -0.172 RESID 66 (E): CA 59.100 59.100 58.703 0.397 RESID 66 (E): CB 29.100 29.100 29.191 -0.090 RESID 66 (E): H 8.220 8.220 8.726 -0.506 RESID 67 (K): N 119.300 119.300 118.380 0.920 RESID 67 (K): HA 4.140 4.140 4.068 0.072 RESID 67 (K): C 179.400 179.400 178.644 0.756 RESID 67 (K): CA 58.900 58.900 58.564 0.336 RESID 67 (K): CB 32.100 32.100 32.075 0.025 RESID 67 (K): H 7.780 7.780 7.642 0.138 RESID 68 (I): N 118.400 118.400 118.357 0.043 RESID 68 (I): HA 3.720 3.720 3.850 -0.130 RESID 68 (I): C 177.800 177.800 177.824 -0.024 RESID 68 (I): CA 64.500 64.500 64.197 0.303 RESID 68 (I): CB 37.300 37.300 37.416 -0.117 RESID 68 (I): H 8.230 8.230 7.328 0.902 RESID 69 (A): N 122.900 122.900 121.839 1.061 RESID 69 (A): HA 4.220 4.220 4.064 0.156 RESID 69 (A): C 179.600 179.600 178.539 1.061 RESID 69 (A): CA 54.400 54.400 54.669 -0.269 RESID 69 (A): CB 17.900 17.900 18.150 -0.250 RESID 69 (A): H 8.070 8.070 7.956 0.114 RESID 70 (N): N 115.400 115.400 116.388 -0.988 RESID 70 (N): HA 4.870 4.870 4.576 0.294 RESID 70 (N): C 176.500 176.500 177.719 -1.219 RESID 70 (N): CA 54.300 54.300 55.358 -1.058 RESID 70 (N): CB 38.700 38.700 39.111 -0.410 RESID 70 (N): H 7.880 7.880 7.678 0.202 RESID 71 (L): N 120.600 120.600 116.046 4.554 RESID 71 (L): HA 4.330 4.330 4.277 0.053 RESID 71 (L): C 178.300 178.300 177.484 0.816 RESID 71 (L): CA 56.300 56.300 55.318 0.982 RESID 71 (L): CB 42.300 42.300 41.855 0.445 RESID 71 (L): H 7.820 7.820 7.714 0.106 RESID 72 (G): N 106.800 106.800 109.135 -2.335 RESID 72 (G): C 174.400 174.400 175.140 -0.740 RESID 72 (G): CA 45.700 45.700 45.162 0.538 RESID 72 (G): H 8.240 8.240 7.861 0.379 RESID 73 (S): N 115.600 115.600 116.196 -0.596 RESID 73 (S): HA 4.570 4.570 4.411 0.159 RESID 73 (S): C 175.000 175.000 175.138 -0.138 RESID 73 (S): CA 58.900 58.900 58.474 0.426 RESID 73 (S): CB 63.600 63.600 62.518 1.082 RESID 73 (S): H 8.220 8.220 8.425 -0.205 RESID 74 (C): N 119.300 119.300 121.477 -2.177 RESID 74 (C): HA 4.650 4.650 4.293 0.357 RESID 74 (C): C 174.500 174.500 174.378 0.122 RESID 74 (C): CA 58.700 58.700 59.834 -1.135 RESID 74 (C): CB 27.700 27.700 28.336 -0.636 RESID 74 (C): H 8.260 8.260 8.021 0.239 RESID 75 (N): N 120.000 120.000 119.411 0.589 RESID 75 (N): HA 4.840 4.840 4.469 0.371 RESID 75 (N): C 174.700 174.700 175.353 -0.653 RESID 75 (N): CA 53.800 53.800 53.738 0.062 RESID 75 (N): CB 38.900 38.900 38.966 -0.066 RESID 75 (N): H 8.430 8.430 8.522 -0.092 RESID 76 (D): N 119.200 119.200 124.980 -5.780 RESID 76 (D): HA 4.670 4.670 4.482 0.188 RESID 76 (D): C 175.500 175.500 176.726 -1.226 RESID 76 (D): CA 54.400 54.400 55.647 -1.247 RESID 76 (D): CB 40.600 40.600 41.069 -0.469 RESID 76 (D): H 8.300 8.300 8.735 -0.435 RESID 77 (S): N 112.800 112.800 113.927 -1.127 RESID 77 (S): HA 4.260 4.260 4.562 -0.302 RESID 77 (S): C 173.300 173.300 174.157 -0.857 RESID 77 (S): CA 59.000 59.000 58.418 0.582 RESID 77 (S): CB 63.100 63.100 63.489 -0.389 RESID 77 (S): H 8.220 8.220 8.073 0.147 RESID 78 (K): N 120.600 120.600 118.352 2.248 RESID 78 (K): HA 4.560 4.560 3.859 0.701 RESID 78 (K): C 175.300 175.300 176.000 -0.700 RESID 78 (K): CA 55.600 55.600 58.595 -2.995 RESID 78 (K): CB 33.300 33.300 31.104 2.196 RESID 78 (K): H 7.930 7.930 7.500 0.430 RESID 79 (L): N 123.700 123.700 121.723 1.977 RESID 79 (L): HA 4.780 4.780 4.484 0.296 RESID 79 (L): C 176.100 176.100 176.269 -0.169 RESID 79 (L): CA 54.200 54.200 54.072 0.128 RESID 79 (L): CB 42.000 42.000 43.962 -1.962 RESID 79 (L): H 9.020 9.020 8.363 0.657 RESID 80 (E): N 121.200 121.200 117.329 3.871 RESID 80 (E): HA 4.900 4.900 4.736 0.164 RESID 80 (E): C 177.100 177.100 176.873 0.227 RESID 80 (E): CA 55.200 55.200 54.209 0.991 RESID 80 (E): CB 31.600 31.600 33.090 -1.490 RESID 80 (E): H 8.630 8.630 8.030 0.600 RESID 81 (F): N 123.500 123.500 123.556 -0.056 RESID 81 (F): HA 3.530 3.530 4.100 -0.570 RESID 81 (F): C 177.000 177.000 177.062 -0.062 RESID 81 (F): CA 62.300 62.300 62.229 0.071 RESID 81 (F): CB 38.500 38.500 39.324 -0.824 RESID 81 (F): H 9.360 9.360 9.126 0.234 RESID 82 (R): N 116.500 116.500 118.668 -2.168 RESID 82 (R): HA 4.040 4.040 4.071 -0.031 RESID 82 (R): C 178.000 178.000 177.717 0.283 RESID 82 (R): CA 59.200 59.200 59.126 0.074 RESID 82 (R): CB 29.200 29.200 29.682 -0.482 RESID 82 (R): H 8.940 8.940 8.930 0.010 RESID 83 (S): N 115.700 115.700 114.062 1.638 RESID 83 (S): HA 4.510 4.510 4.355 0.155 RESID 83 (S): C 175.800 175.800 176.709 -0.909 RESID 83 (S): CA 61.700 61.700 61.507 0.193 RESID 83 (S): CB 62.700 62.700 62.888 -0.188 RESID 83 (S): H 7.610 7.610 7.808 -0.198 RESID 84 (F): N 122.200 122.200 123.673 -1.473 RESID 84 (F): HA 4.220 4.220 4.297 -0.077 RESID 84 (F): C 175.000 175.000 176.539 -1.539 RESID 84 (F): CA 60.000 60.000 61.250 -1.250 RESID 84 (F): CB 39.200 39.200 39.476 -0.276 RESID 84 (F): H 7.490 7.490 7.735 -0.245 RESID 85 (W): N 120.700 120.700 120.288 0.412 RESID 85 (W): HA 3.760 3.760 4.206 -0.446 RESID 85 (W): CA 59.800 59.800 60.614 -0.814 RESID 85 (W): CB 29.200 29.200 29.660 -0.460 RESID 85 (W): H 8.770 8.770 7.947 0.823 RESID 86 (E): N 119.100 119.100 117.834 1.266 RESID 86 (E): HA 4.080 4.080 3.931 0.149 RESID 86 (E): C 179.100 179.100 179.060 0.040 RESID 86 (E): CA 59.300 59.300 59.353 -0.053 RESID 86 (E): CB 29.500 29.500 29.055 0.445 RESID 86 (E): H 8.150 8.150 8.468 -0.318 RESID 87 (L): N 120.800 120.800 119.105 1.695 RESID 87 (L): HA 4.050 4.050 4.110 -0.060 RESID 87 (L): C 178.900 178.900 178.451 0.449 RESID 87 (L): CA 57.900 57.900 57.270 0.631 RESID 87 (L): CB 41.300 41.300 41.901 -0.601 RESID 87 (L): H 7.600 7.600 7.475 0.125 RESID 88 (I): N 115.200 115.200 119.972 -4.772 RESID 88 (I): HA 3.580 3.580 3.438 0.142 RESID 88 (I): C 177.300 177.300 177.507 -0.207 RESID 88 (I): CA 63.000 63.000 64.863 -1.863 RESID 88 (I): CB 35.600 35.600 36.843 -1.243 RESID 88 (I): H 7.960 7.960 7.273 0.687 RESID 89 (G): N 108.100 108.100 107.821 0.279 RESID 89 (G): C 175.700 175.700 175.525 0.175 RESID 89 (G): CA 45.400 45.400 47.081 -1.681 RESID 89 (G): H 7.620 7.620 7.970 -0.350 RESID 90 (E): N 120.000 120.000 121.678 -1.678 RESID 90 (E): HA 3.960 3.960 4.042 -0.082 RESID 90 (E): C 179.100 179.100 178.595 0.505 RESID 90 (E): CA 58.200 58.200 58.237 -0.037 RESID 90 (E): CB 28.800 28.800 29.496 -0.696 RESID 90 (E): H 7.410 7.410 7.815 -0.405 RESID 91 (A): N 122.400 122.400 122.439 -0.039 RESID 91 (A): HA 4.020 4.020 3.980 0.040 RESID 91 (A): C 178.700 178.700 179.695 -0.995 RESID 91 (A): CA 54.000 54.000 54.820 -0.820 RESID 91 (A): CB 18.000 18.000 18.327 -0.327 RESID 91 (A): H 7.610 7.610 7.790 -0.180 RESID 92 (A): N 118.000 118.000 120.880 -2.880 RESID 92 (A): HA 3.670 3.670 4.065 -0.395 RESID 92 (A): C 177.900 177.900 179.896 -1.996 RESID 92 (A): CA 53.900 53.900 54.306 -0.406 RESID 92 (A): CB 17.900 17.900 18.354 -0.454 RESID 92 (A): H 7.740 7.740 8.216 -0.476 RESID 93 (K): N 114.600 114.600 116.965 -2.365 RESID 93 (K): HA 3.770 3.770 4.209 -0.439 RESID 93 (K): C 177.000 177.000 177.600 -0.600 RESID 93 (K): CA 57.500 57.500 58.664 -1.164 RESID 93 (K): CB 31.800 31.800 32.385 -0.585 RESID 93 (K): H 7.200 7.200 7.963 -0.763 RESID 94 (S): N 113.000 113.000 112.164 0.836 RESID 94 (S): HA 4.450 4.450 4.480 -0.030 RESID 94 (S): C 174.500 174.500 174.073 0.427 RESID 94 (S): CA 58.800 58.800 58.683 0.117 RESID 94 (S): CB 63.900 63.900 64.502 -0.602 RESID 94 (S): H 7.530 7.530 7.662 -0.132 RESID 95 (V): N 122.100 122.100 119.817 2.283 RESID 95 (V): HA 3.940 3.940 4.284 -0.344 RESID 95 (V): C 175.400 175.400 173.782 1.618 RESID 95 (V): CA 63.200 63.200 61.807 1.393 RESID 95 (V): CB 31.500 31.500 33.080 -1.580 RESID 95 (V): H 7.440 7.440 7.436 0.004 RESID 96 (K): N 126.300 126.300 127.381 -1.081 RESID 96 (K): HA 4.400 4.400 4.582 -0.182 RESID 96 (K): C 176.000 176.000 176.691 -0.691 RESID 96 (K): CA 55.500 55.500 54.974 0.526 RESID 96 (K): CB 32.500 32.500 35.278 -2.778 RESID 96 (K): H 8.470 8.470 8.331 0.139 RESID 97 (L): N 123.400 123.400 124.809 -1.409 RESID 97 (L): HA 4.410 4.410 4.285 0.125 RESID 97 (L): C 176.700 176.700 176.650 0.050 RESID 97 (L): CA 54.400 54.400 54.978 -0.578 RESID 97 (L): CB 42.300 42.300 39.498 2.801 RESID 97 (L): H 8.140 8.140 8.347 -0.207 RESID 98 (E): N 121.400 121.400 121.407 -0.007 RESID 98 (E): HA 4.340 4.340 3.831 0.509 RESID 98 (E): C 175.900 175.900 176.037 -0.137 RESID 98 (E): CA 56.200 56.200 58.625 -2.425 RESID 98 (E): CB 30.100 30.100 29.252 0.848 RESID 98 (E): H 8.320 8.320 8.778 -0.458 RESID 99 (R): N 122.800 122.800 117.096 5.704 RESID 99 (R): HA 4.810 4.810 4.110 0.700 RESID 99 (R): C 173.900 173.900 174.141 -0.241 RESID 99 (R): CA 53.600 53.600 55.786 -2.186 RESID 99 (R): CB 29.900 29.900 27.457 2.443 RESID 99 (R): H 8.280 8.280 8.110 0.170 RESID 100 (P): HA 4.520 4.520 4.291 0.229 RESID 100 (P): C 176.700 176.700 176.838 -0.138 RESID 100 (P): CA 62.800 62.800 63.500 -0.700 RESID 100 (P): CB 31.700 31.700 31.876 -0.176 RESID 101 (V): N 120.500 120.500 119.996 0.504 RESID 101 (V): HA 4.130 4.130 3.889 0.241 RESID 101 (V): C 176.000 176.000 176.397 -0.397 RESID 101 (V): CA 62.100 62.100 62.910 -0.810 RESID 101 (V): CB 32.200 32.200 32.868 -0.668 RESID 101 (V): H 8.230 8.230 7.545 0.685 RESID 102 (R): N 124.600 124.600 126.410 -1.810 RESID 102 (R): HA 4.420 4.420 4.401 0.019 RESID 102 (R): C 176.400 176.400 176.692 -0.292 RESID 102 (R): CA 55.900 55.900 56.138 -0.238 RESID 102 (R): CB 30.700 30.700 30.231 0.469 RESID 102 (R): H 8.390 8.390 8.560 -0.170 RESID 103 (G): N 110.400 110.400 108.329 2.071 RESID 103 (G): C 172.900 172.900 173.633 -0.733 RESID 103 (G): CA 45.000 45.000 44.565 0.435 RESID 103 (G): H 8.400 8.400 7.747 0.653 N HA C CA CB H RESID 6 (S): -1.517 0.083 -1.453 -1.186 0.330 -0.306 RESID 7 (A): 1.569 0.436 -1.717 -1.523 2.281 -0.228 RESID 8 (N): -0.402 0.389 -1.537 -2.854 0.052 -0.073 RESID 9 (A): 5.282 -0.061 -2.049 -1.145 0.452 0.063 RESID 10 (E): -0.832 0.115 -0.253 -1.616 -0.562 0.783 RESID 11 (D): 1.552 -0.040 1.331 1.457 -0.022 0.330 RESID 12 (A): 2.347 0.246 1.385 -0.461 0.028 1.103 RESID 13 (Q): -4.875 0.103 -0.851 -0.873 -0.710 -0.205 RESID 14 (E): -0.226 0.096 -0.983 -1.528 0.640 -0.578 RESID 15 (F): 2.129 0.272 -0.140 -0.865 0.179 0.496 RESID 16 (S): 3.310 0.481 -0.867 -1.591 0.862 0.546 RESID 17 (D): -3.757 0.105 1.918 0.419 -1.099 0.271 RESID 18 (V): 1.417 -0.289 -0.284 1.657 -0.165 0.265 RESID 19 (E): 0.869 -0.422 -0.249 0.518 -0.981 0.268 RESID 20 (R): 0.684 -0.000 0.621 0.236 -0.143 0.005 RESID 21 (A): -0.001 0.252 -0.249 0.238 -0.236 0.321 RESID 22 (I): -0.863 -0.023 -0.460 0.325 -0.338 0.326 RESID 23 (E): 0.120 -0.115 -1.244 0.272 0.096 0.629 RESID 24 (T): 1.974 -0.114 0.448 0.670 -0.711 0.582 RESID 25 (L): 4.529 -0.309 -0.936 1.681 -0.285 0.371 RESID 26 (I): -2.441 -0.009 0.346 0.204 -0.724 -0.137 RESID 27 (K): 1.058 0.478 1.361 1.443 0.683 0.681 RESID 28 (N): -0.331 -0.161 -1.038 1.842 1.553 0.283 RESID 29 (F): -2.097 0.233 -0.481 0.007 -0.298 -0.171 RESID 30 (H): -1.632 -0.168 0.364 0.014 -0.213 0.374 RESID 31 (Q): 2.171 -0.093 0.028 0.257 -0.712 -0.254 RESID 32 (Y): -1.954 -0.320 -2.279 0.766 -1.812 -0.375 RESID 33 (S): -2.900 0.088 0.517 -1.879 1.541 -0.914 RESID 34 (V): 3.981 0.039 1.266 1.636 0.232 0.573 RESID 35 (E): 1.791 0.085 0.476 -0.901 -0.250 -0.219 RESID 36 (G): 3.598 ----- 0.149 0.395 ----- 0.864 RESID 37 (G): -0.683 ----- -1.559 0.292 ----- 0.256 RESID 38 (K): -1.125 0.709 -2.572 -3.416 1.973 -0.466 RESID 39 (E): -1.378 0.263 -1.139 -0.667 -0.259 0.299 RESID 40 (T): -0.209 0.312 0.403 -0.310 0.520 -0.259 RESID 41 (L): -0.819 0.457 1.932 -0.930 -0.643 0.209 RESID 42 (T): -3.394 0.085 0.057 0.250 -1.049 -0.197 RESID 43 (P): ----- -0.099 -0.348 0.474 0.055 ----- RESID 44 (S): -2.035 -0.039 -0.260 0.110 -0.752 -0.269 RESID 45 (E): 2.857 -0.021 0.567 0.785 -0.024 -0.044 RESID 46 (L): -3.844 0.101 -1.025 -0.943 -0.725 0.192 RESID 47 (R): 3.421 -0.263 0.832 1.155 -0.389 0.775 RESID 48 (D): 0.988 -0.009 -1.680 -0.573 -1.793 0.637 RESID 49 (L): 5.367 -0.834 0.780 1.487 0.274 0.175 RESID 50 (V): -2.671 -0.046 0.640 -0.093 0.005 0.982 RESID 51 (T): 1.040 -0.166 -0.185 0.799 0.016 0.470 RESID 52 (Q): -2.177 -0.146 1.017 0.252 -1.000 0.065 RESID 53 (Q): -3.401 0.274 0.660 -1.072 -2.859 0.525 RESID 54 (L): -0.851 0.339 1.979 1.402 0.220 0.420 RESID 55 (P): ----- 0.170 1.129 0.788 -1.046 ----- RESID 56 (H): 0.510 0.025 -0.106 -0.489 -1.200 1.432 RESID 57 (L): -2.532 -0.079 0.755 0.016 -0.324 -0.196 RESID 58 (M): 0.569 -0.331 -1.840 1.766 -1.137 0.209 RESID 59 (P): ----- -0.143 -0.637 0.940 -0.961 ----- RESID 60 (S): -2.948 0.266 -1.767 -2.160 0.144 -0.587 RESID 61 (N): 0.761 0.272 -0.874 -2.673 -0.207 -0.379 RESID 62 (C): 1.192 0.185 0.098 -0.984 -0.954 0.627 RESID 63 (G): 1.568 ----- 1.417 1.214 ----- 0.839 RESID 64 (L): 1.798 -0.487 -0.106 2.351 0.163 -0.176 RESID 65 (E): -1.898 0.015 1.442 1.492 0.094 0.098 RESID 66 (E): 0.293 0.048 -0.172 0.397 -0.090 -0.506 RESID 67 (K): 0.920 0.072 0.756 0.336 0.025 0.138 RESID 68 (I): 0.043 -0.130 -0.024 0.303 -0.117 0.902 RESID 69 (A): 1.061 0.156 1.061 -0.269 -0.250 0.114 RESID 70 (N): -0.988 0.294 -1.219 -1.058 -0.410 0.202 RESID 71 (L): 4.554 0.053 0.816 0.982 0.445 0.106 RESID 72 (G): -2.335 ----- -0.740 0.538 ----- 0.379 RESID 73 (S): -0.596 0.159 -0.138 0.426 1.082 -0.205 RESID 74 (C): -2.177 0.357 0.122 -1.135 -0.636 0.239 RESID 75 (N): 0.589 0.371 -0.653 0.062 -0.066 -0.092 RESID 76 (D): -5.780 0.188 -1.226 -1.247 -0.469 -0.435 RESID 77 (S): -1.127 -0.302 -0.857 0.582 -0.389 0.147 RESID 78 (K): 2.248 0.701 -0.700 -2.995 2.196 0.430 RESID 79 (L): 1.977 0.296 -0.169 0.128 -1.962 0.657 RESID 80 (E): 3.871 0.164 0.227 0.991 -1.490 0.600 RESID 81 (F): -0.056 -0.570 -0.062 0.071 -0.824 0.234 RESID 82 (R): -2.168 -0.031 0.283 0.074 -0.482 0.010 RESID 83 (S): 1.638 0.155 -0.909 0.193 -0.188 -0.198 RESID 84 (F): -1.473 -0.077 -1.539 -1.250 -0.276 -0.245 RESID 85 (W): 0.412 -0.446 ----- -0.814 -0.460 0.823 RESID 86 (E): 1.266 0.149 0.040 -0.053 0.445 -0.318 RESID 87 (L): 1.695 -0.060 0.449 0.631 -0.601 0.125 RESID 88 (I): -4.772 0.142 -0.207 -1.863 -1.243 0.687 RESID 89 (G): 0.279 ----- 0.175 -1.681 ----- -0.350 RESID 90 (E): -1.678 -0.082 0.505 -0.037 -0.696 -0.405 RESID 91 (A): -0.039 0.040 -0.995 -0.820 -0.327 -0.180 RESID 92 (A): -2.880 -0.395 -1.996 -0.406 -0.454 -0.476 RESID 93 (K): -2.365 -0.439 -0.600 -1.164 -0.585 -0.763 RESID 94 (S): 0.836 -0.030 0.427 0.117 -0.602 -0.132 RESID 95 (V): 2.283 -0.344 1.618 1.393 -1.580 0.004 RESID 96 (K): -1.081 -0.182 -0.691 0.526 -2.778 0.139 RESID 97 (L): -1.409 0.125 0.050 -0.578 2.801 -0.207 RESID 98 (E): -0.007 0.509 -0.137 -2.425 0.848 -0.458 RESID 99 (R): 5.704 0.700 -0.241 -2.186 2.443 0.170 RESID 100 (P): ----- 0.229 -0.138 -0.700 -0.176 ----- RESID 101 (V): 0.504 0.241 -0.397 -0.810 -0.668 0.685 RESID 102 (R): -1.810 0.019 -0.292 -0.238 0.469 -0.170 RESID 103 (G): 2.071 ----- -0.733 0.435 ----- 0.653 DATA CS_STAT_INFO N RMS: 2.339 ppm Count: 95 Average Difference: -0.041 +/- 2.351 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 95 Average Difference: -0.023 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 98 Average Difference: 0.184 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 99 Average Difference: 0.150 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 93 Average Difference: 0.210 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 95 Average Difference: -0.141 +/- 0.448 ppm