For BMRB entry 18375: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.294 0.216 RESID 3 (S): C 174.460 174.460 175.247 -0.787 RESID 3 (S): CA 59.400 59.400 59.115 0.285 RESID 3 (S): CB 64.820 64.820 63.510 1.310 RESID 4 (I): N 121.890 121.890 119.975 1.915 RESID 4 (I): HA 4.210 4.210 3.930 0.280 RESID 4 (I): C 176.040 176.040 175.147 0.893 RESID 4 (I): CA 62.180 62.180 61.585 0.595 RESID 4 (I): CB 39.930 39.930 36.972 2.958 RESID 4 (I): H 8.180 8.180 8.508 -0.328 RESID 5 (S): N 119.230 119.230 117.162 2.068 RESID 5 (S): C 174.290 174.290 174.952 -0.662 RESID 5 (S): CA 59.140 59.140 59.185 -0.045 RESID 5 (S): CB 64.930 64.930 64.731 0.199 RESID 5 (S): H 8.270 8.270 8.550 -0.280 RESID 6 (H): HA 4.650 4.650 4.703 -0.053 RESID 6 (H): CA 57.240 57.240 55.681 1.559 RESID 6 (H): CB 31.150 31.150 28.354 2.796 RESID 7 (S): N 117.260 117.260 118.324 -1.064 RESID 7 (S): HA 4.430 4.430 4.347 0.083 RESID 7 (S): C 174.890 174.890 175.385 -0.495 RESID 7 (S): CA 59.750 59.750 58.076 1.674 RESID 7 (S): CB 64.890 64.890 65.254 -0.364 RESID 7 (S): H 8.360 8.360 8.041 0.319 RESID 8 (G): N 110.140 110.140 113.237 -3.097 RESID 8 (G): C 173.340 173.340 174.610 -1.270 RESID 8 (G): CA 45.920 45.920 46.213 -0.293 RESID 8 (G): H 8.500 8.500 8.349 0.151 RESID 9 (N): N 118.840 118.840 122.060 -3.220 RESID 9 (N): HA 3.430 3.430 4.908 -1.478 RESID 9 (N): C 175.460 175.460 176.754 -1.294 RESID 9 (N): CA 53.400 53.400 52.705 0.695 RESID 9 (N): CB 38.780 38.780 39.109 -0.329 RESID 9 (N): H 8.280 8.280 8.362 -0.082 RESID 10 (L): N 125.560 125.560 124.397 1.163 RESID 10 (L): HA 4.250 4.250 4.233 0.017 RESID 10 (L): C 177.320 177.320 177.453 -0.133 RESID 10 (L): CA 55.080 55.080 55.274 -0.194 RESID 10 (L): CB 42.110 42.110 42.039 0.071 RESID 10 (L): H 6.850 6.850 8.373 -1.523 RESID 11 (Y): N 120.920 120.920 117.814 3.106 RESID 11 (Y): HA 4.350 4.350 4.363 -0.013 RESID 11 (Y): C 174.800 174.800 176.990 -2.190 RESID 11 (Y): CA 60.200 60.200 59.287 0.913 RESID 11 (Y): CB 38.520 38.520 39.958 -1.438 RESID 11 (Y): H 7.680 7.680 8.287 -0.607 RESID 12 (T): N 118.320 118.320 114.206 4.114 RESID 12 (T): HA 3.680 3.680 4.117 -0.437 RESID 12 (T): C 173.180 173.180 173.177 0.003 RESID 12 (T): CA 65.310 65.310 63.307 2.003 RESID 12 (T): CB 70.080 70.080 69.500 0.580 RESID 12 (T): H 8.320 8.320 8.477 -0.157 RESID 13 (A): N 111.540 111.540 120.428 -8.888 RESID 13 (A): HA 3.690 3.690 3.647 0.043 RESID 13 (A): CA 53.700 53.700 51.219 2.481 RESID 13 (A): H 8.150 8.150 7.808 0.342 RESID 14 (G): N 109.410 109.410 105.757 3.653 RESID 14 (G): C 173.310 173.310 172.473 0.837 RESID 14 (G): CA 44.150 44.150 44.789 -0.639 RESID 14 (G): H 4.990 4.990 6.940 -1.950 RESID 15 (Q): N 115.720 115.720 119.967 -4.247 RESID 15 (Q): HA 4.410 4.410 4.640 -0.230 RESID 15 (Q): C 176.310 176.310 175.271 1.039 RESID 15 (Q): CA 55.570 55.570 54.131 1.439 RESID 15 (Q): CB 31.180 31.180 32.299 -1.119 RESID 15 (Q): H 7.170 7.170 7.878 -0.708 RESID 16 (C): N 118.020 118.020 120.536 -2.516 RESID 16 (C): HA 4.590 4.590 4.354 0.236 RESID 16 (C): C 176.730 176.730 176.117 0.613 RESID 16 (C): CA 61.050 61.050 62.583 -1.532 RESID 16 (C): CB 28.600 28.600 27.918 0.682 RESID 16 (C): H 9.300 9.300 8.434 0.866 RESID 17 (T): N 113.910 113.910 110.506 3.404 RESID 17 (T): HA 3.180 3.180 4.268 -1.088 RESID 17 (T): C 174.260 174.260 174.359 -0.099 RESID 17 (T): CA 62.800 62.800 63.604 -0.804 RESID 17 (T): CB 69.000 69.000 67.854 1.146 RESID 17 (T): H 7.300 7.300 8.126 -0.826 RESID 18 (W): N 123.650 123.650 123.689 -0.039 RESID 18 (W): HA 4.380 4.380 4.357 0.023 RESID 18 (W): C 177.910 177.910 176.710 1.200 RESID 18 (W): CA 61.600 61.600 60.885 0.715 RESID 18 (W): CB 31.320 31.320 30.304 1.016 RESID 18 (W): H 6.640 6.640 7.088 -0.448 RESID 19 (Y): N 115.660 115.660 120.494 -4.834 RESID 19 (Y): HA 4.120 4.120 3.703 0.417 RESID 19 (Y): C 177.170 177.170 177.488 -0.318 RESID 19 (Y): CA 61.370 61.370 61.685 -0.315 RESID 19 (Y): CB 42.110 42.110 38.377 3.733 RESID 19 (Y): H 7.680 7.680 8.790 -1.110 RESID 20 (V): N 116.740 116.740 118.806 -2.066 RESID 20 (V): HA 3.030 3.030 3.499 -0.469 RESID 20 (V): C 176.410 176.410 177.965 -1.555 RESID 20 (V): CA 68.360 68.360 67.752 0.608 RESID 20 (V): CB 32.210 32.210 31.657 0.553 RESID 20 (V): H 7.450 7.450 7.717 -0.267 RESID 21 (Y): N 118.550 118.550 119.246 -0.696 RESID 21 (Y): HA 3.560 3.560 4.304 -0.744 RESID 21 (Y): C 176.490 176.490 177.287 -0.797 RESID 21 (Y): CA 63.990 63.990 61.005 2.985 RESID 21 (Y): CB 38.970 38.970 38.447 0.524 RESID 21 (Y): H 8.370 8.370 7.605 0.765 RESID 22 (D): N 115.760 115.760 117.678 -1.918 RESID 22 (D): HA 4.260 4.260 4.151 0.109 RESID 22 (D): C 169.690 169.690 178.203 -8.513 RESID 22 (D): CA 58.010 58.010 57.267 0.742 RESID 22 (D): CB 41.770 41.770 40.272 1.498 RESID 22 (D): H 6.880 6.880 7.806 -0.926 RESID 23 (K): N 121.790 121.790 117.580 4.210 RESID 23 (K): HA 3.610 3.610 3.847 -0.237 RESID 23 (K): C 178.360 178.360 177.687 0.673 RESID 23 (K): CA 57.990 57.990 56.612 1.378 RESID 23 (K): CB 31.350 31.350 31.507 -0.157 RESID 23 (K): H 7.820 7.820 7.534 0.286 RESID 24 (V): N 108.790 108.790 110.610 -1.820 RESID 24 (V): HA 4.390 4.390 4.349 0.041 RESID 24 (V): C 176.840 176.840 176.256 0.584 RESID 24 (V): CA 61.430 61.430 60.805 0.625 RESID 24 (V): CB 31.690 31.690 31.369 0.321 RESID 24 (V): H 7.590 7.590 7.074 0.516 RESID 25 (G): N 110.620 110.620 109.141 1.479 RESID 25 (G): C 175.510 175.510 175.140 0.370 RESID 25 (G): CA 47.110 47.110 45.384 1.726 RESID 25 (G): H 7.680 7.680 7.275 0.405 RESID 26 (G): N 122.410 122.410 106.383 16.027 RESID 26 (G): C 174.470 174.470 174.947 -0.477 RESID 26 (G): CA 46.440 46.440 44.443 1.998 RESID 26 (G): H 7.870 7.870 7.489 0.381 RESID 27 (E): N 116.720 116.720 120.213 -3.493 RESID 27 (E): HA 4.150 4.150 4.057 0.093 RESID 27 (E): C 175.810 175.810 176.303 -0.493 RESID 27 (E): CA 58.110 58.110 58.080 0.031 RESID 27 (E): CB 30.500 30.500 29.928 0.572 RESID 27 (E): H 6.650 6.650 7.816 -1.166 RESID 28 (I): N 125.210 125.210 115.168 10.042 RESID 28 (I): HA 4.040 4.040 4.284 -0.244 RESID 28 (I): CA 60.160 60.160 59.699 0.461 RESID 28 (I): CB 40.940 40.940 39.519 1.421 RESID 28 (I): H 6.330 6.330 7.586 -1.256 RESID 29 (G): C 174.050 174.050 173.754 0.296 RESID 29 (G): CA 46.190 46.190 44.435 1.755 RESID 30 (S): N 115.530 115.530 114.016 1.514 RESID 30 (S): HA 4.140 4.140 3.422 0.718 RESID 30 (S): C 174.000 174.000 175.108 -1.108 RESID 30 (S): CA 60.180 60.180 59.828 0.352 RESID 30 (S): CB 65.150 65.150 61.387 3.763 RESID 30 (S): H 8.540 8.540 7.433 1.107 RESID 31 (T): N 124.440 124.440 117.184 7.256 RESID 31 (T): HA 4.460 4.460 4.361 0.099 RESID 31 (T): C 175.390 175.390 174.209 1.181 RESID 31 (T): CA 61.350 61.350 61.538 -0.188 RESID 31 (T): CB 69.190 69.190 68.809 0.381 RESID 31 (T): H 7.070 7.070 8.209 -1.139 RESID 32 (W): N 121.120 121.120 118.189 2.931 RESID 32 (W): HA 4.470 4.470 4.532 -0.062 RESID 32 (W): C 175.720 175.720 176.242 -0.522 RESID 32 (W): CA 57.500 57.500 54.751 2.749 RESID 32 (W): CB 28.670 28.670 27.914 0.756 RESID 32 (W): H 7.750 7.750 7.245 0.505 RESID 33 (G): N 125.330 125.330 110.032 15.298 RESID 33 (G): C 175.520 175.520 173.624 1.896 RESID 33 (G): CA 46.390 46.390 45.844 0.546 RESID 33 (G): H 8.580 8.580 7.769 0.811 RESID 34 (N): N 118.870 118.870 120.994 -2.124 RESID 34 (N): HA 4.720 4.720 5.466 -0.746 RESID 34 (N): C 175.710 175.710 176.676 -0.966 RESID 34 (N): CA 54.630 54.630 52.329 2.301 RESID 34 (N): CB 40.050 40.050 41.681 -1.631 RESID 34 (N): H 8.780 8.780 8.123 0.657 RESID 35 (A): N 121.960 121.960 123.389 -1.429 RESID 35 (A): HA 2.920 2.920 3.549 -0.629 RESID 35 (A): C 169.710 169.710 178.722 -9.012 RESID 35 (A): CA 55.950 55.950 55.300 0.651 RESID 35 (A): CB 20.460 20.460 18.573 1.887 RESID 35 (A): H 8.750 8.750 8.762 -0.012 RESID 36 (N): N 114.940 114.940 116.146 -1.206 RESID 36 (N): HA 4.170 4.170 4.670 -0.500 RESID 36 (N): C 175.200 175.200 175.856 -0.656 RESID 36 (N): CA 55.930 55.930 54.067 1.863 RESID 36 (N): CB 36.690 36.690 38.633 -1.943 RESID 36 (N): H 8.410 8.410 8.322 0.088 RESID 37 (N): N 120.180 120.180 117.501 2.679 RESID 37 (N): HA 5.060 5.060 5.070 -0.010 RESID 37 (N): C 176.530 176.530 175.276 1.254 RESID 37 (N): CA 54.250 54.250 52.163 2.087 RESID 37 (N): CB 41.720 41.720 39.250 2.470 RESID 37 (N): H 8.850 8.850 8.082 0.768 RESID 38 (W): N 118.410 118.410 123.463 -5.053 RESID 38 (W): HA 4.190 4.190 4.543 -0.353 RESID 38 (W): C 177.390 177.390 178.223 -0.833 RESID 38 (W): CA 63.450 63.450 62.577 0.874 RESID 38 (W): CB 29.680 29.680 28.897 0.783 RESID 38 (W): H 8.240 8.240 7.504 0.736 RESID 39 (A): N 118.400 118.400 120.902 -2.502 RESID 39 (A): HA 3.770 3.770 3.986 -0.216 RESID 39 (A): C 178.580 178.580 179.620 -1.040 RESID 39 (A): CA 56.760 56.760 55.717 1.043 RESID 39 (A): CB 18.020 18.020 17.481 0.539 RESID 39 (A): H 7.150 7.150 8.911 -1.761 RESID 40 (A): N 121.830 121.830 121.219 0.611 RESID 40 (A): HA 3.990 3.990 4.089 -0.099 RESID 40 (A): C 171.320 171.320 179.388 -8.068 RESID 40 (A): CA 55.610 55.610 54.338 1.272 RESID 40 (A): CB 18.840 18.840 18.227 0.613 RESID 40 (A): H 8.060 8.060 7.995 0.065 RESID 41 (A): N 122.200 122.200 120.625 1.575 RESID 41 (A): HA 3.630 3.630 3.947 -0.317 RESID 41 (A): C 170.110 170.110 179.012 -8.902 RESID 41 (A): CA 55.240 55.240 54.657 0.583 RESID 41 (A): CB 18.020 18.020 18.775 -0.755 RESID 41 (A): H 8.250 8.250 8.344 -0.094 RESID 42 (A): N 119.600 119.600 121.501 -1.901 RESID 42 (A): HA 3.270 3.270 3.422 -0.152 RESID 42 (A): C 170.160 170.160 179.628 -9.468 RESID 42 (A): CA 55.480 55.480 55.082 0.398 RESID 42 (A): CB 19.890 19.890 18.145 1.745 RESID 42 (A): H 7.710 7.710 8.861 -1.151 RESID 43 (Q): N 118.750 118.750 118.339 0.411 RESID 43 (Q): HA 4.340 4.340 4.197 0.143 RESID 43 (Q): C 170.980 170.980 179.144 -8.164 RESID 43 (Q): CA 60.200 60.200 58.192 2.008 RESID 43 (Q): CB 29.710 29.710 28.875 0.835 RESID 43 (Q): H 7.880 7.880 7.984 -0.104 RESID 44 (G): N 125.760 125.760 106.571 19.189 RESID 44 (G): C 174.300 174.300 174.876 -0.576 RESID 44 (G): CA 47.660 47.660 46.076 1.584 RESID 44 (G): H 8.010 8.010 7.707 0.303 RESID 45 (A): N 121.480 121.480 122.338 -0.858 RESID 45 (A): HA 4.620 4.620 3.994 0.626 RESID 45 (A): C 177.190 177.190 177.366 -0.176 RESID 45 (A): CA 52.680 52.680 52.795 -0.115 RESID 45 (A): CB 20.560 20.560 19.535 1.025 RESID 45 (A): H 7.540 7.540 7.617 -0.077 RESID 46 (G): N 123.690 123.690 104.487 19.203 RESID 46 (G): C 174.980 174.980 173.974 1.006 RESID 46 (G): CA 46.540 46.540 44.555 1.985 RESID 46 (G): H 7.680 7.680 7.573 0.107 RESID 47 (F): N 119.960 119.960 120.524 -0.564 RESID 47 (F): HA 4.620 4.620 4.628 -0.008 RESID 47 (F): C 176.120 176.120 175.477 0.643 RESID 47 (F): CA 59.000 59.000 54.734 4.266 RESID 47 (F): CB 40.350 40.350 39.257 1.093 RESID 47 (F): H 8.280 8.280 7.945 0.335 RESID 48 (T): N 120.680 120.680 119.672 1.008 RESID 48 (T): HA 4.190 4.190 4.476 -0.286 RESID 48 (T): C 173.000 173.000 173.051 -0.051 RESID 48 (T): CA 65.150 65.150 61.732 3.418 RESID 48 (T): CB 70.530 70.530 68.700 1.830 RESID 48 (T): H 9.260 9.260 8.904 0.356 RESID 49 (V): N 111.320 111.320 125.891 -14.571 RESID 49 (V): HA 5.380 5.380 4.918 0.462 RESID 49 (V): C 175.570 175.570 174.504 1.066 RESID 49 (V): CA 61.510 61.510 60.224 1.286 RESID 49 (V): CB 34.960 34.960 32.867 2.092 RESID 49 (V): H 8.560 8.560 8.453 0.107 RESID 50 (N): N 125.000 125.000 126.752 -1.752 RESID 50 (N): HA 4.800 4.800 5.181 -0.381 RESID 50 (N): C 174.270 174.270 173.669 0.601 RESID 50 (N): CA 53.430 53.430 52.218 1.212 RESID 50 (N): CB 39.100 39.100 41.159 -2.059 RESID 50 (N): H 9.010 9.010 8.921 0.089 RESID 51 (H): N 114.650 114.650 115.322 -0.672 RESID 51 (H): HA 5.760 5.760 5.066 0.694 RESID 51 (H): C 174.060 174.060 173.336 0.724 RESID 51 (H): CA 56.360 56.360 55.893 0.467 RESID 51 (H): CB 29.980 29.980 30.063 -0.083 RESID 51 (H): H 8.550 8.550 8.534 0.016 RESID 52 (T): N 119.910 119.910 117.786 2.124 RESID 52 (T): HA 4.600 4.600 4.539 0.061 RESID 52 (T): CA 60.140 60.140 59.974 0.166 RESID 52 (T): CB 71.890 71.890 69.937 1.953 RESID 52 (T): H 8.500 8.500 7.672 0.828 RESID 53 (P): HA 2.920 2.920 4.301 -1.381 RESID 53 (P): C 175.410 175.410 175.567 -0.157 RESID 53 (P): CA 62.460 62.460 62.779 -0.319 RESID 53 (P): CB 33.410 33.410 32.510 0.900 RESID 54 (S): N 108.990 108.990 116.545 -7.555 RESID 54 (S): HA 4.300 4.300 4.532 -0.232 RESID 54 (S): C 172.380 172.380 172.557 -0.177 RESID 54 (S): CA 58.270 58.270 56.910 1.359 RESID 54 (S): CB 66.620 66.620 64.475 2.145 RESID 54 (S): H 6.000 6.000 8.037 -2.037 RESID 55 (K): N 124.470 124.470 125.410 -0.940 RESID 55 (K): HA 3.500 3.500 3.758 -0.258 RESID 55 (K): C 177.150 177.150 177.483 -0.333 RESID 55 (K): CA 59.850 59.850 57.910 1.940 RESID 55 (K): CB 33.010 33.010 31.739 1.271 RESID 55 (K): H 8.860 8.860 8.816 0.044 RESID 56 (G): N 116.710 116.710 114.108 2.602 RESID 56 (G): C 173.430 173.430 173.520 -0.090 RESID 56 (G): CA 45.600 45.600 44.883 0.717 RESID 56 (G): H 8.950 8.950 8.770 0.180 RESID 57 (A): N 118.940 118.940 122.220 -3.280 RESID 57 (A): HA 4.630 4.630 4.816 -0.186 RESID 57 (A): C 174.570 174.570 175.384 -0.814 RESID 57 (A): CA 51.840 51.840 50.481 1.359 RESID 57 (A): CB 20.960 20.960 21.624 -0.664 RESID 57 (A): H 7.420 7.420 7.768 -0.348 RESID 58 (I): N 117.340 117.340 116.512 0.828 RESID 58 (I): HA 4.720 4.720 4.640 0.080 RESID 58 (I): C 176.920 176.920 174.455 2.465 RESID 58 (I): CA 60.910 60.910 60.501 0.409 RESID 58 (I): CB 41.820 41.820 42.364 -0.544 RESID 58 (I): H 8.350 8.350 8.486 -0.136 RESID 59 (L): N 112.330 112.330 124.404 -12.074 RESID 59 (L): HA 4.220 4.220 4.860 -0.640 RESID 59 (L): C 174.530 174.530 175.268 -0.738 RESID 59 (L): CA 56.430 56.430 53.938 2.491 RESID 59 (L): CB 44.160 44.160 44.512 -0.352 RESID 59 (L): H 8.430 8.430 8.857 -0.427 RESID 60 (Q): N 111.170 111.170 124.012 -12.842 RESID 60 (Q): HA 4.970 4.970 5.247 -0.277 RESID 60 (Q): C 172.980 172.980 173.946 -0.966 RESID 60 (Q): CA 56.720 56.720 54.689 2.031 RESID 60 (Q): CB 30.950 30.950 33.276 -2.326 RESID 60 (Q): H 9.490 9.490 8.439 1.051 RESID 61 (S): N 118.550 118.550 117.971 0.579 RESID 61 (S): HA 4.940 4.940 4.876 0.064 RESID 61 (S): C 174.370 174.370 173.852 0.518 RESID 61 (S): CA 56.570 56.570 56.934 -0.364 RESID 61 (S): CB 67.130 67.130 65.387 1.743 RESID 61 (S): H 8.800 8.800 8.696 0.104 RESID 62 (S): N 120.910 120.910 119.007 1.903 RESID 62 (S): HA 4.540 4.540 4.589 -0.049 RESID 62 (S): C 173.560 173.560 175.256 -1.696 RESID 62 (S): CA 59.270 59.270 58.568 0.702 RESID 62 (S): CB 64.390 64.390 63.554 0.836 RESID 62 (S): H 8.900 8.900 8.945 -0.045 RESID 63 (E): N 121.810 121.810 122.274 -0.464 RESID 63 (E): HA 4.220 4.220 4.363 -0.143 RESID 63 (E): C 176.030 176.030 176.227 -0.197 RESID 63 (E): CA 57.840 57.840 56.520 1.320 RESID 63 (E): CB 32.170 32.170 29.974 2.196 RESID 63 (E): H 8.040 8.040 7.455 0.585 RESID 64 (G): N 125.900 125.900 111.719 14.181 RESID 64 (G): CA 45.490 45.490 44.328 1.161 RESID 64 (G): H 8.200 8.200 8.092 0.108 RESID 65 (P): HA 4.040 4.040 4.321 -0.281 RESID 65 (P): C 177.870 177.870 176.349 1.521 RESID 65 (P): CA 65.610 65.610 64.761 0.849 RESID 65 (P): CB 32.160 32.160 32.204 -0.044 RESID 66 (F): N 112.970 112.970 116.086 -3.116 RESID 66 (F): HA 4.920 4.920 4.705 0.215 RESID 66 (F): C 176.190 176.190 175.244 0.946 RESID 66 (F): CA 57.420 57.420 57.137 0.283 RESID 66 (F): CB 42.360 42.360 39.840 2.520 RESID 66 (F): H 8.490 8.490 8.097 0.393 RESID 67 (G): N 124.370 124.370 107.670 16.700 RESID 67 (G): C 172.480 172.480 172.420 0.060 RESID 67 (G): CA 46.860 46.860 44.738 2.122 RESID 67 (G): H 6.940 6.940 7.442 -0.502 RESID 68 (H): N 117.820 117.820 119.729 -1.909 RESID 68 (H): HA 5.020 5.020 4.840 0.180 RESID 68 (H): C 173.790 173.790 173.106 0.684 RESID 68 (H): CA 58.230 58.230 54.734 3.496 RESID 68 (H): CB 36.120 36.120 31.897 4.223 RESID 68 (H): H 8.590 8.590 8.383 0.207 RESID 69 (V): N 116.830 116.830 121.787 -4.957 RESID 69 (V): HA 5.320 5.320 5.107 0.213 RESID 69 (V): C 173.060 173.060 173.637 -0.577 RESID 69 (V): CA 58.940 58.940 58.909 0.031 RESID 69 (V): CB 37.700 37.700 35.146 2.554 RESID 69 (V): H 6.040 6.040 7.793 -1.753 RESID 70 (A): N 120.820 120.820 126.752 -5.932 RESID 70 (A): HA 4.510 4.510 4.763 -0.253 RESID 70 (A): C 173.870 173.870 175.111 -1.241 RESID 70 (A): CA 51.560 51.560 50.929 0.631 RESID 70 (A): CB 26.390 26.390 22.466 3.924 RESID 70 (A): H 8.890 8.890 8.562 0.328 RESID 71 (Y): N 121.640 121.640 126.868 -5.228 RESID 71 (Y): HA 4.890 4.890 4.455 0.435 RESID 71 (Y): C 174.620 174.620 174.213 0.407 RESID 71 (Y): CA 58.140 58.140 58.376 -0.236 RESID 71 (Y): CB 42.850 42.850 39.434 3.416 RESID 71 (Y): H 9.310 9.310 8.525 0.785 RESID 72 (V): N 126.010 126.010 127.940 -1.930 RESID 72 (V): HA 3.880 3.880 3.767 0.113 RESID 72 (V): C 174.250 174.250 175.467 -1.217 RESID 72 (V): CA 64.970 64.970 62.382 2.588 RESID 72 (V): CB 31.470 31.470 31.334 0.136 RESID 72 (V): H 8.230 8.230 8.649 -0.419 RESID 73 (E): N 112.690 112.690 128.187 -15.497 RESID 73 (E): HA 4.250 4.250 4.089 0.161 RESID 73 (E): C 178.020 178.020 176.248 1.772 RESID 73 (E): CA 58.400 58.400 57.659 0.741 RESID 73 (E): CB 31.050 31.050 30.709 0.341 RESID 73 (E): H 8.820 8.820 8.509 0.311 RESID 74 (S): N 125.880 125.880 108.835 17.045 RESID 74 (S): HA 4.330 4.330 4.552 -0.222 RESID 74 (S): C 172.030 172.030 172.018 0.012 RESID 74 (S): CA 59.220 59.220 57.742 1.478 RESID 74 (S): CB 65.620 65.620 65.273 0.347 RESID 74 (S): H 7.900 7.900 7.663 0.237 RESID 75 (V): N 122.760 122.760 122.872 -0.112 RESID 75 (V): HA 4.320 4.320 4.137 0.183 RESID 75 (V): C 176.270 176.270 175.094 1.176 RESID 75 (V): CA 63.380 63.380 60.478 2.902 RESID 75 (V): CB 32.750 32.750 33.313 -0.563 RESID 75 (V): H 8.400 8.400 8.359 0.041 RESID 76 (N): N 125.270 125.270 126.559 -1.289 RESID 76 (N): HA 4.790 4.790 4.957 -0.167 RESID 76 (N): CA 54.260 54.260 53.261 0.999 RESID 76 (N): CB 39.960 39.960 39.765 0.195 RESID 76 (N): H 9.080 9.080 8.990 0.090 RESID 77 (S): HA 4.130 4.130 4.286 -0.156 RESID 77 (S): C 174.410 174.410 174.659 -0.249 RESID 77 (S): CA 62.670 62.670 60.724 1.946 RESID 77 (S): CB 63.600 63.600 62.872 0.728 RESID 78 (D): N 118.590 118.590 120.991 -2.401 RESID 78 (D): HA 4.580 4.580 4.611 -0.031 RESID 78 (D): C 176.790 176.790 177.186 -0.396 RESID 78 (D): CA 53.960 53.960 54.398 -0.438 RESID 78 (D): CB 40.880 40.880 40.677 0.203 RESID 78 (D): H 7.980 7.980 8.195 -0.215 RESID 79 (G): N 109.220 109.220 107.904 1.316 RESID 79 (G): C 173.470 173.470 173.469 0.001 RESID 79 (G): CA 46.050 46.050 45.127 0.923 RESID 79 (G): H 8.180 8.180 8.164 0.016 RESID 80 (S): N 114.200 114.200 116.035 -1.835 RESID 80 (S): HA 4.350 4.350 5.215 -0.865 RESID 80 (S): C 172.630 172.630 173.597 -0.967 RESID 80 (S): CA 59.580 59.580 57.656 1.924 RESID 80 (S): CB 65.710 65.710 65.175 0.535 RESID 80 (S): H 7.930 7.930 7.499 0.431 RESID 81 (V): N 118.060 118.060 124.726 -6.666 RESID 81 (V): HA 4.690 4.690 4.190 0.500 RESID 81 (V): C 175.220 175.220 175.361 -0.141 RESID 81 (V): CA 61.980 61.980 61.350 0.630 RESID 81 (V): CB 36.810 36.810 33.545 3.265 RESID 81 (V): H 8.820 8.820 9.102 -0.282 RESID 82 (T): N 125.170 125.170 124.620 0.550 RESID 82 (T): HA 5.190 5.190 4.642 0.548 RESID 82 (T): C 174.150 174.150 174.129 0.021 RESID 82 (T): CA 63.440 63.440 63.035 0.405 RESID 82 (T): CB 70.520 70.520 68.237 2.283 RESID 82 (T): H 9.020 9.020 8.979 0.041 RESID 83 (I): N 120.970 120.970 123.175 -2.205 RESID 83 (I): HA 5.640 5.640 5.114 0.526 RESID 83 (I): C 175.030 175.030 174.303 0.727 RESID 83 (I): CA 59.440 59.440 58.548 0.892 RESID 83 (I): CB 42.170 42.170 41.670 0.500 RESID 83 (I): H 9.280 9.280 8.166 1.114 RESID 84 (S): N 115.430 115.430 115.564 -0.134 RESID 84 (S): HA 5.590 5.590 5.239 0.351 RESID 84 (S): C 173.130 173.130 173.567 -0.437 RESID 84 (S): CA 58.050 58.050 56.921 1.129 RESID 84 (S): CB 67.140 67.140 65.982 1.158 RESID 84 (S): H 9.600 9.600 9.007 0.593 RESID 85 (E): N 117.660 117.660 123.526 -5.866 RESID 85 (E): HA 5.180 5.180 4.996 0.184 RESID 85 (E): C 171.780 171.780 174.528 -2.748 RESID 85 (E): CA 54.880 54.880 54.852 0.028 RESID 85 (E): CB 33.540 33.540 32.225 1.315 RESID 85 (E): H 8.800 8.800 8.773 0.027 RESID 86 (M): N 118.950 118.950 127.822 -8.872 RESID 86 (M): HA 5.250 5.250 4.619 0.631 RESID 86 (M): C 175.010 175.010 176.612 -1.602 RESID 86 (M): CA 53.880 53.880 56.022 -2.142 RESID 86 (M): CB 38.240 38.240 33.424 4.816 RESID 86 (M): H 8.490 8.490 8.878 -0.388 RESID 87 (N): N 116.670 116.670 125.982 -9.312 RESID 87 (N): HA 4.190 4.190 4.471 -0.281 RESID 87 (N): C 174.810 174.810 175.443 -0.633 RESID 87 (N): CA 54.520 54.520 56.566 -2.046 RESID 87 (N): CB 39.330 39.330 37.537 1.793 RESID 87 (N): H 8.250 8.250 9.305 -1.055 RESID 88 (Y): N 119.600 119.600 116.438 3.162 RESID 88 (Y): HA 4.290 4.290 3.932 0.358 RESID 88 (Y): C 175.620 175.620 174.958 0.662 RESID 88 (Y): CA 60.720 60.720 61.313 -0.593 RESID 88 (Y): CB 41.430 41.430 37.630 3.800 RESID 88 (Y): H 8.940 8.940 8.513 0.427 RESID 89 (S): N 113.120 113.120 114.925 -1.805 RESID 89 (S): HA 4.320 4.320 4.498 -0.178 RESID 89 (S): C 174.860 174.860 173.523 1.337 RESID 89 (S): CA 58.690 58.690 58.316 0.373 RESID 89 (S): CB 65.140 65.140 64.873 0.267 RESID 89 (S): H 8.060 8.060 8.167 -0.107 RESID 90 (G): N 110.450 110.450 109.679 0.771 RESID 90 (G): C 174.680 174.680 173.769 0.911 RESID 90 (G): CA 45.950 45.950 46.153 -0.203 RESID 90 (G): H 8.180 8.180 8.037 0.143 RESID 91 (G): N 108.710 108.710 111.643 -2.933 RESID 91 (G): CA 45.880 45.880 43.156 2.724 RESID 91 (G): H 8.330 8.330 8.115 0.215 RESID 92 (P): HA 4.040 4.040 4.525 -0.485 RESID 92 (P): C 177.930 177.930 176.460 1.470 RESID 92 (P): CA 64.710 64.710 63.378 1.332 RESID 92 (P): CB 32.690 32.690 31.924 0.766 RESID 93 (F): N 113.220 113.220 116.697 -3.477 RESID 93 (F): HA 4.480 4.480 4.075 0.405 RESID 93 (F): C 174.490 174.490 175.257 -0.767 RESID 93 (F): CA 62.890 62.890 58.950 3.940 RESID 93 (F): CB 37.410 37.410 37.495 -0.084 RESID 93 (F): H 8.350 8.350 8.121 0.229 RESID 94 (S): N 115.680 115.680 118.108 -2.428 RESID 94 (S): HA 4.620 4.620 4.395 0.225 RESID 94 (S): C 174.290 174.290 174.903 -0.613 RESID 94 (S): CA 59.150 59.150 59.215 -0.064 RESID 94 (S): CB 64.690 64.690 62.307 2.383 RESID 94 (S): H 7.980 7.980 7.790 0.190 RESID 95 (V): N 112.520 112.520 127.507 -14.987 RESID 95 (V): HA 4.830 4.830 3.774 1.056 RESID 95 (V): C 175.770 175.770 175.089 0.681 RESID 95 (V): CA 62.520 62.520 62.417 0.103 RESID 95 (V): CB 34.010 34.010 30.344 3.666 RESID 95 (V): H 8.840 8.840 8.066 0.774 RESID 96 (S): N 122.260 122.260 122.958 -0.698 RESID 96 (S): HA 4.810 4.810 4.435 0.375 RESID 96 (S): C 172.250 172.250 173.979 -1.729 RESID 96 (S): CA 58.080 58.080 58.527 -0.447 RESID 96 (S): CB 66.590 66.590 63.408 3.182 RESID 96 (S): H 9.190 9.190 8.771 0.419 RESID 97 (S): N 112.810 112.810 123.038 -10.228 RESID 97 (S): HA 5.620 5.620 4.738 0.882 RESID 97 (S): C 174.130 174.130 174.202 -0.072 RESID 97 (S): CA 57.260 57.260 58.193 -0.933 RESID 97 (S): CB 66.740 66.740 64.236 2.504 RESID 97 (S): H 8.290 8.290 8.627 -0.337 RESID 98 (R): N 122.640 122.640 125.467 -2.827 RESID 98 (R): HA 4.650 4.650 4.650 -0.000 RESID 98 (R): C 174.030 174.030 174.277 -0.247 RESID 98 (R): CA 56.640 56.640 55.816 0.824 RESID 98 (R): CB 36.240 36.240 33.604 2.636 RESID 98 (R): H 8.380 8.380 8.310 0.070 RESID 99 (T): N 118.220 118.220 121.225 -3.005 RESID 99 (T): HA 5.280 5.280 5.276 0.004 RESID 99 (T): C 173.930 173.930 173.901 0.029 RESID 99 (T): CA 62.820 62.820 61.504 1.316 RESID 99 (T): CB 71.360 71.360 69.904 1.456 RESID 99 (T): H 8.650 8.650 8.440 0.210 RESID 100 (I): N 112.130 112.130 128.793 -16.663 RESID 100 (I): HA 4.290 4.290 4.358 -0.068 RESID 100 (I): C 175.190 175.190 175.666 -0.476 RESID 100 (I): CA 60.340 60.340 58.864 1.476 RESID 100 (I): CB 40.390 40.390 37.409 2.981 RESID 100 (I): H 9.560 9.560 8.987 0.573 RESID 101 (S): N 121.940 121.940 123.932 -1.992 RESID 101 (S): HA 4.120 4.120 4.466 -0.346 RESID 101 (S): C 174.230 174.230 175.507 -1.277 RESID 101 (S): CA 59.450 59.450 58.529 0.921 RESID 101 (S): CB 65.410 65.410 64.057 1.353 RESID 101 (S): H 8.860 8.860 8.814 0.046 RESID 102 (A): N 123.870 123.870 127.923 -4.053 RESID 102 (A): HA 3.910 3.910 3.952 -0.042 RESID 102 (A): C 170.440 170.440 179.721 -9.281 RESID 102 (A): CA 56.360 56.360 55.600 0.760 RESID 102 (A): CB 19.430 19.430 18.371 1.059 RESID 102 (A): H 8.860 8.860 8.754 0.106 RESID 103 (S): N 109.980 109.980 112.597 -2.617 RESID 103 (S): HA 4.200 4.200 4.188 0.012 RESID 103 (S): C 176.050 176.050 176.714 -0.664 RESID 103 (S): CA 61.680 61.680 61.256 0.424 RESID 103 (S): CB 63.640 63.640 62.959 0.681 RESID 103 (S): H 8.180 8.180 8.277 -0.097 RESID 104 (E): N 121.250 121.250 120.836 0.414 RESID 104 (E): HA 4.260 4.260 4.104 0.156 RESID 104 (E): C 178.240 178.240 178.323 -0.083 RESID 104 (E): CA 57.960 57.960 58.533 -0.573 RESID 104 (E): CB 32.210 32.210 29.646 2.564 RESID 104 (E): H 7.560 7.560 7.512 0.048 RESID 105 (A): N 121.520 121.520 120.908 0.612 RESID 105 (A): HA 4.060 4.060 4.260 -0.200 RESID 105 (A): C 170.230 170.230 179.206 -8.976 RESID 105 (A): CA 57.080 57.080 54.481 2.599 RESID 105 (A): CB 19.320 19.320 18.413 0.907 RESID 105 (A): H 8.280 8.280 8.369 -0.089 RESID 106 (G): N 121.950 121.950 105.826 16.124 RESID 106 (G): C 174.110 174.110 175.219 -1.109 RESID 106 (G): CA 46.780 46.780 46.219 0.561 RESID 106 (G): H 8.360 8.360 8.048 0.312 RESID 107 (N): N 117.130 117.130 119.528 -2.398 RESID 107 (N): HA 4.480 4.480 4.437 0.043 RESID 107 (N): C 175.110 175.110 175.038 0.072 RESID 107 (N): CA 54.220 54.220 53.771 0.449 RESID 107 (N): CB 38.890 38.890 39.240 -0.350 RESID 107 (N): H 7.830 7.830 7.524 0.306 RESID 108 (Y): N 117.300 117.300 118.977 -1.677 RESID 108 (Y): HA 4.620 4.620 4.731 -0.111 RESID 108 (Y): C 174.810 174.810 176.057 -1.247 RESID 108 (Y): CA 58.700 58.700 59.099 -0.399 RESID 108 (Y): CB 41.260 41.260 38.221 3.039 RESID 108 (Y): H 7.020 7.020 7.336 -0.316 RESID 109 (N): N 117.260 117.260 120.455 -3.195 RESID 109 (N): HA 5.020 5.020 5.202 -0.182 RESID 109 (N): C 173.590 173.590 174.130 -0.540 RESID 109 (N): CA 53.140 53.140 52.728 0.412 RESID 109 (N): CB 41.590 41.590 40.629 0.961 RESID 109 (N): H 7.910 7.910 8.882 -0.972 RESID 110 (Y): N 117.410 117.410 115.370 2.040 RESID 110 (Y): HA 5.300 5.300 5.240 0.060 RESID 110 (Y): C 174.450 174.450 173.678 0.772 RESID 110 (Y): CA 57.740 57.740 56.134 1.606 RESID 110 (Y): CB 41.580 41.580 41.285 0.296 RESID 110 (Y): H 9.340 9.340 9.326 0.014 RESID 111 (I): N 123.080 123.080 120.626 2.454 RESID 111 (I): HA 4.360 4.360 4.690 -0.330 RESID 111 (I): C 175.250 175.250 174.225 1.025 RESID 111 (I): CA 61.530 61.530 59.774 1.756 RESID 111 (I): CB 40.560 40.560 39.146 1.414 RESID 111 (I): H 9.320 9.320 8.711 0.609 RESID 112 (H): N 109.020 109.020 124.080 -15.060 RESID 112 (H): HA 4.560 4.560 4.809 -0.249 RESID 112 (H): C 173.980 173.980 174.443 -0.463 RESID 112 (H): CA 57.550 57.550 53.541 4.009 RESID 112 (H): CB 31.350 31.350 31.703 -0.353 RESID 112 (H): H 8.710 8.710 8.113 0.597 N HA C CA CB H RESID 4 (I): 1.915 0.280 0.893 0.595 2.958 -0.328 RESID 5 (S): 2.068 ----- -0.662 -0.045 0.199 -0.280 RESID 6 (H): ----- -0.053 ----- 1.559 2.796 ----- RESID 7 (S): -1.064 0.083 -0.495 1.674 -0.364 0.319 RESID 8 (G): -3.097 ----- -1.270 -0.293 ----- 0.151 RESID 9 (N): -3.220 -1.478 -1.294 0.695 -0.329 -0.082 RESID 10 (L): 1.163 0.017 -0.133 -0.194 0.071 -1.523 RESID 11 (Y): 3.106 -0.013 -2.190 0.913 -1.438 -0.607 RESID 12 (T): 4.114 -0.437 0.003 2.003 0.580 -0.157 RESID 13 (A): -8.888 0.043 ----- 2.481 ----- 0.342 RESID 14 (G): 3.653 ----- 0.837 -0.639 ----- -1.950 RESID 15 (Q): -4.247 -0.230 1.039 1.439 -1.119 -0.708 RESID 16 (C): -2.516 0.236 0.613 -1.532 0.682 0.866 RESID 17 (T): 3.404 -1.088 -0.099 -0.804 1.146 -0.826 RESID 18 (W): -0.039 0.023 1.200 0.715 1.016 -0.448 RESID 19 (Y): -4.834 0.417 -0.318 -0.315 3.733 -1.110 RESID 20 (V): -2.066 -0.469 -1.555 0.608 0.553 -0.267 RESID 21 (Y): -0.696 -0.744 -0.797 2.985 0.524 0.765 RESID 22 (D): -1.918 0.109 -8.513 0.742 1.498 -0.926 RESID 23 (K): 4.210 -0.237 0.673 1.378 -0.157 0.286 RESID 24 (V): -1.820 0.041 0.584 0.625 0.321 0.516 RESID 25 (G): 1.479 ----- 0.370 1.726 ----- 0.405 RESID 26 (G): 16.027 ----- -0.477 1.998 ----- 0.381 RESID 27 (E): -3.493 0.093 -0.493 0.031 0.572 -1.166 RESID 28 (I): 10.042 -0.244 ----- 0.461 1.421 -1.256 RESID 29 (G): ----- ----- 0.296 1.755 ----- ----- RESID 30 (S): 1.514 0.718 -1.108 0.352 3.763 1.107 RESID 31 (T): 7.256 0.099 1.181 -0.188 0.381 -1.139 RESID 32 (W): 2.931 -0.062 -0.522 2.749 0.756 0.505 RESID 33 (G): 15.298 ----- 1.896 0.546 ----- 0.811 RESID 34 (N): -2.124 -0.746 -0.966 2.301 -1.631 0.657 RESID 35 (A): -1.429 -0.629 -9.012 0.651 1.887 -0.012 RESID 36 (N): -1.206 -0.500 -0.656 1.863 -1.943 0.088 RESID 37 (N): 2.679 -0.010 1.254 2.087 2.470 0.768 RESID 38 (W): -5.053 -0.353 -0.833 0.874 0.783 0.736 RESID 39 (A): -2.502 -0.216 -1.040 1.043 0.539 -1.761 RESID 40 (A): 0.611 -0.099 -8.068 1.272 0.613 0.065 RESID 41 (A): 1.575 -0.317 -8.902 0.583 -0.755 -0.094 RESID 42 (A): -1.901 -0.152 -9.468 0.398 1.745 -1.151 RESID 43 (Q): 0.411 0.143 -8.164 2.008 0.835 -0.104 RESID 44 (G): 19.189 ----- -0.576 1.584 ----- 0.303 RESID 45 (A): -0.858 0.626 -0.176 -0.115 1.025 -0.077 RESID 46 (G): 19.203 ----- 1.006 1.985 ----- 0.107 RESID 47 (F): -0.564 -0.008 0.643 4.266 1.093 0.335 RESID 48 (T): 1.008 -0.286 -0.051 3.418 1.830 0.356 RESID 49 (V): -14.571 0.462 1.066 1.286 2.092 0.107 RESID 50 (N): -1.752 -0.381 0.601 1.212 -2.059 0.089 RESID 51 (H): -0.672 0.694 0.724 0.467 -0.083 0.016 RESID 52 (T): 2.124 0.061 ----- 0.166 1.953 0.828 RESID 53 (P): ----- -1.381 -0.157 -0.319 0.900 ----- RESID 54 (S): -7.555 -0.232 -0.177 1.359 2.145 -2.037 RESID 55 (K): -0.940 -0.258 -0.333 1.940 1.271 0.044 RESID 56 (G): 2.602 ----- -0.090 0.717 ----- 0.180 RESID 57 (A): -3.280 -0.186 -0.814 1.359 -0.664 -0.348 RESID 58 (I): 0.828 0.080 2.465 0.409 -0.544 -0.136 RESID 59 (L): -12.074 -0.640 -0.738 2.491 -0.352 -0.427 RESID 60 (Q): -12.842 -0.277 -0.966 2.031 -2.326 1.051 RESID 61 (S): 0.579 0.064 0.518 -0.364 1.743 0.104 RESID 62 (S): 1.903 -0.049 -1.696 0.702 0.836 -0.045 RESID 63 (E): -0.464 -0.143 -0.197 1.320 2.196 0.585 RESID 64 (G): 14.181 ----- ----- 1.161 ----- 0.108 RESID 65 (P): ----- -0.281 1.521 0.849 -0.044 ----- RESID 66 (F): -3.116 0.215 0.946 0.283 2.520 0.393 RESID 67 (G): 16.700 ----- 0.060 2.122 ----- -0.502 RESID 68 (H): -1.909 0.180 0.684 3.496 4.223 0.207 RESID 69 (V): -4.957 0.213 -0.577 0.031 2.554 -1.753 RESID 70 (A): -5.932 -0.253 -1.241 0.631 3.924 0.328 RESID 71 (Y): -5.228 0.435 0.407 -0.236 3.416 0.785 RESID 72 (V): -1.930 0.113 -1.217 2.588 0.136 -0.419 RESID 73 (E): -15.497 0.161 1.772 0.741 0.341 0.311 RESID 74 (S): 17.045 -0.222 0.012 1.478 0.347 0.237 RESID 75 (V): -0.112 0.183 1.176 2.902 -0.563 0.041 RESID 76 (N): -1.289 -0.167 ----- 0.999 0.195 0.090 RESID 77 (S): ----- -0.156 -0.249 1.946 0.728 ----- RESID 78 (D): -2.401 -0.031 -0.396 -0.438 0.203 -0.215 RESID 79 (G): 1.316 ----- 0.001 0.923 ----- 0.016 RESID 80 (S): -1.835 -0.865 -0.967 1.924 0.535 0.431 RESID 81 (V): -6.666 0.500 -0.141 0.630 3.265 -0.282 RESID 82 (T): 0.550 0.548 0.021 0.405 2.283 0.041 RESID 83 (I): -2.205 0.526 0.727 0.892 0.500 1.114 RESID 84 (S): -0.134 0.351 -0.437 1.129 1.158 0.593 RESID 85 (E): -5.866 0.184 -2.748 0.028 1.315 0.027 RESID 86 (M): -8.872 0.631 -1.602 -2.142 4.816 -0.388 RESID 87 (N): -9.312 -0.281 -0.633 -2.046 1.793 -1.055 RESID 88 (Y): 3.162 0.358 0.662 -0.593 3.800 0.427 RESID 89 (S): -1.805 -0.178 1.337 0.373 0.267 -0.107 RESID 90 (G): 0.771 ----- 0.911 -0.203 ----- 0.143 RESID 91 (G): -2.933 ----- ----- 2.724 ----- 0.215 RESID 92 (P): ----- -0.485 1.470 1.332 0.766 ----- RESID 93 (F): -3.477 0.405 -0.767 3.940 -0.084 0.229 RESID 94 (S): -2.428 0.225 -0.613 -0.064 2.383 0.190 RESID 95 (V): -14.987 1.056 0.681 0.103 3.666 0.774 RESID 96 (S): -0.698 0.375 -1.729 -0.447 3.182 0.419 RESID 97 (S): -10.228 0.882 -0.072 -0.933 2.504 -0.337 RESID 98 (R): -2.827 -0.000 -0.247 0.824 2.636 0.070 RESID 99 (T): -3.005 0.004 0.029 1.316 1.456 0.210 RESID 100 (I): -16.663 -0.068 -0.476 1.476 2.981 0.573 RESID 101 (S): -1.992 -0.346 -1.277 0.921 1.353 0.046 RESID 102 (A): -4.053 -0.042 -9.281 0.760 1.059 0.106 RESID 103 (S): -2.617 0.012 -0.664 0.424 0.681 -0.097 RESID 104 (E): 0.414 0.156 -0.083 -0.573 2.564 0.048 RESID 105 (A): 0.612 -0.200 -8.976 2.599 0.907 -0.089 RESID 106 (G): 16.124 ----- -1.109 0.561 ----- 0.312 RESID 107 (N): -2.398 0.043 0.072 0.449 -0.350 0.306 RESID 108 (Y): -1.677 -0.111 -1.247 -0.399 3.039 -0.316 RESID 109 (N): -3.195 -0.182 -0.540 0.412 0.961 -0.972 RESID 110 (Y): 2.040 0.060 0.772 1.606 0.296 0.014 RESID 111 (I): 2.454 -0.330 1.025 1.756 1.414 0.609 RESID 112 (H): -15.060 -0.249 -0.463 4.009 -0.353 0.597 DATA CS_STAT_INFO N RMS: 6.895 ppm Count: 103 Average Difference: 0.667 +/- 6.896 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 124 Average Difference: 0.014 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 2.620 ppm Count: 103 Average Difference: 0.771 +/- 2.517 ppm DATA CS_STAT_INFO CA RMS: 1.526 ppm Count: 110 Average Difference: -0.963 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.838 ppm Count: 94 Average Difference: -1.120 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 103 Average Difference: 0.025 +/- 0.651 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.837 -0.327 RESID 3 (S): C 174.460 174.460 175.626 -1.166 RESID 3 (S): CA 59.400 59.400 57.150 2.250 RESID 3 (S): CB 64.820 64.820 64.871 -0.051 RESID 4 (I): N 121.890 121.890 120.314 1.576 RESID 4 (I): HA 4.210 4.210 4.059 0.151 RESID 4 (I): C 176.040 176.040 176.001 0.039 RESID 4 (I): CA 62.180 62.180 63.076 -0.896 RESID 4 (I): CB 39.930 39.930 38.390 1.540 RESID 4 (I): H 8.180 8.180 8.506 -0.326 RESID 5 (S): N 119.230 119.230 113.018 6.212 RESID 5 (S): C 174.290 174.290 174.115 0.175 RESID 5 (S): CA 59.140 59.140 58.325 0.815 RESID 5 (S): CB 64.930 64.930 63.172 1.758 RESID 5 (S): H 8.270 8.270 7.878 0.392 RESID 6 (H): HA 4.650 4.650 4.094 0.556 RESID 6 (H): CA 57.240 57.240 58.686 -1.446 RESID 6 (H): CB 31.150 31.150 29.092 2.058 RESID 7 (S): N 117.260 117.260 114.291 2.969 RESID 7 (S): HA 4.430 4.430 4.658 -0.228 RESID 7 (S): C 174.890 174.890 174.210 0.680 RESID 7 (S): CA 59.750 59.750 57.865 1.885 RESID 7 (S): CB 64.890 64.890 64.230 0.660 RESID 7 (S): H 8.360 8.360 8.108 0.252 RESID 8 (G): N 110.140 110.140 111.763 -1.623 RESID 8 (G): C 173.340 173.340 173.072 0.268 RESID 8 (G): CA 45.920 45.920 45.918 0.002 RESID 8 (G): H 8.500 8.500 8.707 -0.207 RESID 9 (N): N 118.840 118.840 116.768 2.072 RESID 9 (N): HA 3.430 3.430 5.029 -1.599 RESID 9 (N): C 175.460 175.460 176.134 -0.674 RESID 9 (N): CA 53.400 53.400 52.225 1.175 RESID 9 (N): CB 38.780 38.780 40.555 -1.775 RESID 9 (N): H 8.280 8.280 7.855 0.425 RESID 10 (L): N 125.560 125.560 123.281 2.279 RESID 10 (L): HA 4.250 4.250 4.469 -0.219 RESID 10 (L): C 177.320 177.320 177.100 0.220 RESID 10 (L): CA 55.080 55.080 55.054 0.026 RESID 10 (L): CB 42.110 42.110 41.910 0.200 RESID 10 (L): H 6.850 6.850 8.603 -1.753 RESID 11 (Y): N 120.920 120.920 118.899 2.021 RESID 11 (Y): HA 4.350 4.350 4.604 -0.254 RESID 11 (Y): C 174.800 174.800 176.048 -1.248 RESID 11 (Y): CA 60.200 60.200 58.222 1.978 RESID 11 (Y): CB 38.520 38.520 40.762 -2.242 RESID 11 (Y): H 7.680 7.680 8.200 -0.520 RESID 12 (T): N 118.320 118.320 115.867 2.453 RESID 12 (T): HA 3.680 3.680 4.290 -0.610 RESID 12 (T): C 173.180 173.180 173.151 0.029 RESID 12 (T): CA 65.310 65.310 62.473 2.837 RESID 12 (T): CB 70.080 70.080 69.873 0.207 RESID 12 (T): H 8.320 8.320 8.591 -0.271 RESID 13 (A): N 111.540 111.540 124.368 -12.828 RESID 13 (A): HA 3.690 3.690 3.449 0.241 RESID 13 (A): CA 53.700 53.700 52.201 1.499 RESID 13 (A): H 8.150 8.150 8.141 0.009 RESID 14 (G): N 109.410 109.410 111.436 -2.026 RESID 14 (G): C 173.310 173.310 173.566 -0.256 RESID 14 (G): CA 44.150 44.150 44.191 -0.041 RESID 14 (G): H 4.990 4.990 6.401 -1.411 RESID 15 (Q): N 115.720 115.720 119.011 -3.291 RESID 15 (Q): HA 4.410 4.410 4.752 -0.342 RESID 15 (Q): C 176.310 176.310 177.007 -0.697 RESID 15 (Q): CA 55.570 55.570 53.933 1.637 RESID 15 (Q): CB 31.180 31.180 32.741 -1.561 RESID 15 (Q): H 7.170 7.170 8.055 -0.885 RESID 16 (C): N 118.020 118.020 119.870 -1.850 RESID 16 (C): HA 4.590 4.590 4.568 0.022 RESID 16 (C): C 176.730 176.730 177.200 -0.470 RESID 16 (C): CA 61.050 61.050 61.906 -0.856 RESID 16 (C): CB 28.600 28.600 28.244 0.356 RESID 16 (C): H 9.300 9.300 9.049 0.251 RESID 17 (T): N 113.910 113.910 113.112 0.798 RESID 17 (T): HA 3.180 3.180 4.223 -1.043 RESID 17 (T): C 174.260 174.260 176.349 -2.089 RESID 17 (T): CA 62.800 62.800 64.973 -2.173 RESID 17 (T): CB 69.000 69.000 68.327 0.673 RESID 17 (T): H 7.300 7.300 8.019 -0.719 RESID 18 (W): N 123.650 123.650 124.619 -0.969 RESID 18 (W): HA 4.380 4.380 4.443 -0.063 RESID 18 (W): C 177.910 177.910 177.714 0.196 RESID 18 (W): CA 61.600 61.600 60.860 0.740 RESID 18 (W): CB 31.320 31.320 29.308 2.012 RESID 18 (W): H 6.640 6.640 7.562 -0.922 RESID 19 (Y): N 115.660 115.660 119.618 -3.958 RESID 19 (Y): HA 4.120 4.120 4.030 0.089 RESID 19 (Y): C 177.170 177.170 177.480 -0.310 RESID 19 (Y): CA 61.370 61.370 61.142 0.229 RESID 19 (Y): CB 42.110 42.110 38.783 3.327 RESID 19 (Y): H 7.680 7.680 8.857 -1.177 RESID 20 (V): N 116.740 116.740 119.990 -3.250 RESID 20 (V): HA 3.030 3.030 3.554 -0.524 RESID 20 (V): C 176.410 176.410 178.109 -1.699 RESID 20 (V): CA 68.360 68.360 67.039 1.321 RESID 20 (V): CB 32.210 32.210 31.232 0.978 RESID 20 (V): H 7.450 7.450 8.034 -0.584 RESID 21 (Y): N 118.550 118.550 120.878 -2.328 RESID 21 (Y): HA 3.560 3.560 4.187 -0.627 RESID 21 (Y): C 176.490 176.490 176.927 -0.437 RESID 21 (Y): CA 63.990 63.990 61.732 2.258 RESID 21 (Y): CB 38.970 38.970 38.347 0.623 RESID 21 (Y): H 8.370 8.370 8.177 0.193 RESID 22 (D): N 115.760 115.760 118.979 -3.219 RESID 22 (D): HA 4.260 4.260 3.983 0.277 RESID 22 (D): C 169.690 169.690 178.576 -8.886 RESID 22 (D): CA 58.010 58.010 57.380 0.630 RESID 22 (D): CB 41.770 41.770 40.388 1.382 RESID 22 (D): H 6.880 6.880 7.754 -0.874 RESID 23 (K): N 121.790 121.790 117.867 3.923 RESID 23 (K): HA 3.610 3.610 3.745 -0.135 RESID 23 (K): C 178.360 178.360 177.970 0.390 RESID 23 (K): CA 57.990 57.990 57.630 0.360 RESID 23 (K): CB 31.350 31.350 31.610 -0.261 RESID 23 (K): H 7.820 7.820 7.871 -0.051 RESID 24 (V): N 108.790 108.790 110.371 -1.581 RESID 24 (V): HA 4.390 4.390 4.098 0.292 RESID 24 (V): C 176.840 176.840 176.328 0.512 RESID 24 (V): CA 61.430 61.430 61.354 0.076 RESID 24 (V): CB 31.690 31.690 30.762 0.928 RESID 24 (V): H 7.590 7.590 7.243 0.347 RESID 25 (G): N 110.620 110.620 108.664 1.956 RESID 25 (G): C 175.510 175.510 175.035 0.475 RESID 25 (G): CA 47.110 47.110 45.210 1.900 RESID 25 (G): H 7.680 7.680 7.480 0.200 RESID 26 (G): N 122.410 122.410 107.863 14.547 RESID 26 (G): C 174.470 174.470 173.726 0.744 RESID 26 (G): CA 46.440 46.440 44.991 1.449 RESID 26 (G): H 7.870 7.870 7.880 -0.010 RESID 27 (E): N 116.720 116.720 118.316 -1.596 RESID 27 (E): HA 4.150 4.150 4.210 -0.060 RESID 27 (E): C 175.810 175.810 176.520 -0.710 RESID 27 (E): CA 58.110 58.110 57.530 0.580 RESID 27 (E): CB 30.500 30.500 30.626 -0.126 RESID 27 (E): H 6.650 6.650 7.613 -0.963 RESID 28 (I): N 125.210 125.210 114.471 10.739 RESID 28 (I): HA 4.040 4.040 4.233 -0.193 RESID 28 (I): CA 60.160 60.160 59.894 0.266 RESID 28 (I): CB 40.940 40.940 38.529 2.412 RESID 28 (I): H 6.330 6.330 7.199 -0.869 RESID 29 (G): C 174.050 174.050 174.542 -0.492 RESID 29 (G): CA 46.190 46.190 45.744 0.446 RESID 30 (S): N 115.530 115.530 116.694 -1.164 RESID 30 (S): HA 4.140 4.140 3.402 0.738 RESID 30 (S): C 174.000 174.000 174.423 -0.423 RESID 30 (S): CA 60.180 60.180 58.397 1.783 RESID 30 (S): CB 65.150 65.150 63.531 1.619 RESID 30 (S): H 8.540 8.540 8.187 0.353 RESID 31 (T): N 124.440 124.440 110.884 13.556 RESID 31 (T): HA 4.460 4.460 4.623 -0.163 RESID 31 (T): C 175.390 175.390 174.338 1.052 RESID 31 (T): CA 61.350 61.350 60.504 0.846 RESID 31 (T): CB 69.190 69.190 69.047 0.143 RESID 31 (T): H 7.070 7.070 7.562 -0.492 RESID 32 (W): N 121.120 121.120 120.582 0.538 RESID 32 (W): HA 4.470 4.470 4.563 -0.093 RESID 32 (W): C 175.720 175.720 176.607 -0.887 RESID 32 (W): CA 57.500 57.500 55.590 1.910 RESID 32 (W): CB 28.670 28.670 27.906 0.764 RESID 32 (W): H 7.750 7.750 7.129 0.621 RESID 33 (G): N 125.330 125.330 108.913 16.417 RESID 33 (G): C 175.520 175.520 174.045 1.475 RESID 33 (G): CA 46.390 46.390 45.756 0.634 RESID 33 (G): H 8.580 8.580 8.385 0.195 RESID 34 (N): N 118.870 118.870 120.627 -1.757 RESID 34 (N): HA 4.720 4.720 5.396 -0.676 RESID 34 (N): C 175.710 175.710 176.495 -0.785 RESID 34 (N): CA 54.630 54.630 51.741 2.889 RESID 34 (N): CB 40.050 40.050 40.611 -0.562 RESID 34 (N): H 8.780 8.780 8.480 0.300 RESID 35 (A): N 121.960 121.960 120.944 1.016 RESID 35 (A): HA 2.920 2.920 3.631 -0.711 RESID 35 (A): C 169.710 169.710 178.949 -9.239 RESID 35 (A): CA 55.950 55.950 54.645 1.305 RESID 35 (A): CB 20.460 20.460 18.268 2.192 RESID 35 (A): H 8.750 8.750 8.857 -0.107 RESID 36 (N): N 114.940 114.940 115.098 -0.158 RESID 36 (N): HA 4.170 4.170 4.644 -0.474 RESID 36 (N): C 175.200 175.200 175.773 -0.573 RESID 36 (N): CA 55.930 55.930 55.123 0.806 RESID 36 (N): CB 36.690 36.690 39.334 -2.644 RESID 36 (N): H 8.410 8.410 8.838 -0.428 RESID 37 (N): N 120.180 120.180 118.248 1.932 RESID 37 (N): HA 5.060 5.060 4.874 0.186 RESID 37 (N): C 176.530 176.530 176.761 -0.231 RESID 37 (N): CA 54.250 54.250 53.684 0.566 RESID 37 (N): CB 41.720 41.720 38.932 2.788 RESID 37 (N): H 8.850 8.850 7.888 0.962 RESID 38 (W): N 118.410 118.410 122.364 -3.954 RESID 38 (W): HA 4.190 4.190 4.269 -0.079 RESID 38 (W): C 177.390 177.390 178.261 -0.871 RESID 38 (W): CA 63.450 63.450 62.317 1.133 RESID 38 (W): CB 29.680 29.680 28.793 0.887 RESID 38 (W): H 8.240 8.240 7.643 0.597 RESID 39 (A): N 118.400 118.400 119.718 -1.318 RESID 39 (A): HA 3.770 3.770 3.974 -0.204 RESID 39 (A): C 178.580 178.580 179.488 -0.908 RESID 39 (A): CA 56.760 56.760 55.654 1.106 RESID 39 (A): CB 18.020 18.020 17.610 0.409 RESID 39 (A): H 7.150 7.150 8.826 -1.676 RESID 40 (A): N 121.830 121.830 121.404 0.426 RESID 40 (A): HA 3.990 3.990 4.031 -0.041 RESID 40 (A): C 171.320 171.320 179.392 -8.072 RESID 40 (A): CA 55.610 55.610 54.699 0.911 RESID 40 (A): CB 18.840 18.840 18.341 0.499 RESID 40 (A): H 8.060 8.060 8.150 -0.090 RESID 41 (A): N 122.200 122.200 120.156 2.044 RESID 41 (A): HA 3.630 3.630 3.961 -0.331 RESID 41 (A): C 170.110 170.110 179.225 -9.115 RESID 41 (A): CA 55.240 55.240 54.617 0.623 RESID 41 (A): CB 18.020 18.020 18.768 -0.748 RESID 41 (A): H 8.250 8.250 8.098 0.152 RESID 42 (A): N 119.600 119.600 121.196 -1.596 RESID 42 (A): HA 3.270 3.270 3.269 0.001 RESID 42 (A): C 170.160 170.160 179.182 -9.022 RESID 42 (A): CA 55.480 55.480 54.571 0.909 RESID 42 (A): CB 19.890 19.890 18.361 1.529 RESID 42 (A): H 7.710 7.710 8.520 -0.810 RESID 43 (Q): N 118.750 118.750 118.430 0.320 RESID 43 (Q): HA 4.340 4.340 4.003 0.337 RESID 43 (Q): C 170.980 170.980 179.370 -8.390 RESID 43 (Q): CA 60.200 60.200 58.310 1.890 RESID 43 (Q): CB 29.710 29.710 28.859 0.851 RESID 43 (Q): H 7.880 7.880 8.379 -0.499 RESID 44 (G): N 125.760 125.760 105.799 19.961 RESID 44 (G): C 174.300 174.300 174.089 0.211 RESID 44 (G): CA 47.660 47.660 45.598 2.062 RESID 44 (G): H 8.010 8.010 7.880 0.130 RESID 45 (A): N 121.480 121.480 122.190 -0.710 RESID 45 (A): HA 4.620 4.620 4.217 0.403 RESID 45 (A): C 177.190 177.190 177.387 -0.197 RESID 45 (A): CA 52.680 52.680 51.584 1.096 RESID 45 (A): CB 20.560 20.560 19.354 1.206 RESID 45 (A): H 7.540 7.540 7.114 0.426 RESID 46 (G): N 123.690 123.690 106.648 17.042 RESID 46 (G): C 174.980 174.980 174.263 0.717 RESID 46 (G): CA 46.540 46.540 44.660 1.880 RESID 46 (G): H 7.680 7.680 7.324 0.356 RESID 47 (F): N 119.960 119.960 119.640 0.320 RESID 47 (F): HA 4.620 4.620 4.753 -0.133 RESID 47 (F): C 176.120 176.120 176.237 -0.117 RESID 47 (F): CA 59.000 59.000 54.445 4.555 RESID 47 (F): CB 40.350 40.350 39.490 0.860 RESID 47 (F): H 8.280 8.280 7.618 0.662 RESID 48 (T): N 120.680 120.680 120.462 0.218 RESID 48 (T): HA 4.190 4.190 4.288 -0.098 RESID 48 (T): C 173.000 173.000 173.159 -0.159 RESID 48 (T): CA 65.150 65.150 62.142 3.009 RESID 48 (T): CB 70.530 70.530 68.191 2.339 RESID 48 (T): H 9.260 9.260 8.819 0.441 RESID 49 (V): N 111.320 111.320 129.557 -18.237 RESID 49 (V): HA 5.380 5.380 4.669 0.711 RESID 49 (V): C 175.570 175.570 175.450 0.120 RESID 49 (V): CA 61.510 61.510 61.916 -0.406 RESID 49 (V): CB 34.960 34.960 31.853 3.107 RESID 49 (V): H 8.560 8.560 8.512 0.048 RESID 50 (N): N 125.000 125.000 126.741 -1.741 RESID 50 (N): HA 4.800 4.800 5.174 -0.374 RESID 50 (N): C 174.270 174.270 174.042 0.228 RESID 50 (N): CA 53.430 53.430 52.075 1.355 RESID 50 (N): CB 39.100 39.100 41.231 -2.131 RESID 50 (N): H 9.010 9.010 8.319 0.691 RESID 51 (H): N 114.650 114.650 115.173 -0.523 RESID 51 (H): HA 5.760 5.760 5.084 0.676 RESID 51 (H): C 174.060 174.060 173.097 0.963 RESID 51 (H): CA 56.360 56.360 55.928 0.432 RESID 51 (H): CB 29.980 29.980 30.103 -0.123 RESID 51 (H): H 8.550 8.550 8.765 -0.215 RESID 52 (T): N 119.910 119.910 117.182 2.728 RESID 52 (T): HA 4.600 4.600 4.422 0.178 RESID 52 (T): CA 60.140 60.140 60.355 -0.215 RESID 52 (T): CB 71.890 71.890 70.680 1.210 RESID 52 (T): H 8.500 8.500 7.376 1.124 RESID 53 (P): HA 2.920 2.920 4.186 -1.266 RESID 53 (P): C 175.410 175.410 176.322 -0.912 RESID 53 (P): CA 62.460 62.460 62.593 -0.133 RESID 53 (P): CB 33.410 33.410 32.120 1.290 RESID 54 (S): N 108.990 108.990 116.569 -7.579 RESID 54 (S): HA 4.300 4.300 4.539 -0.239 RESID 54 (S): C 172.380 172.380 173.167 -0.787 RESID 54 (S): CA 58.270 58.270 57.261 1.009 RESID 54 (S): CB 66.620 66.620 66.285 0.335 RESID 54 (S): H 6.000 6.000 8.441 -2.441 RESID 55 (K): N 124.470 124.470 125.192 -0.722 RESID 55 (K): HA 3.500 3.500 3.859 -0.359 RESID 55 (K): C 177.150 177.150 177.637 -0.487 RESID 55 (K): CA 59.850 59.850 57.693 2.157 RESID 55 (K): CB 33.010 33.010 31.859 1.151 RESID 55 (K): H 8.860 8.860 8.793 0.067 RESID 56 (G): N 116.710 116.710 113.898 2.812 RESID 56 (G): C 173.430 173.430 173.368 0.062 RESID 56 (G): CA 45.600 45.600 44.742 0.858 RESID 56 (G): H 8.950 8.950 8.730 0.220 RESID 57 (A): N 118.940 118.940 122.192 -3.252 RESID 57 (A): HA 4.630 4.630 4.930 -0.300 RESID 57 (A): C 174.570 174.570 175.319 -0.749 RESID 57 (A): CA 51.840 51.840 50.174 1.666 RESID 57 (A): CB 20.960 20.960 21.360 -0.400 RESID 57 (A): H 7.420 7.420 7.919 -0.499 RESID 58 (I): N 117.340 117.340 115.813 1.527 RESID 58 (I): HA 4.720 4.720 4.934 -0.214 RESID 58 (I): C 176.920 176.920 174.444 2.476 RESID 58 (I): CA 60.910 60.910 58.677 2.233 RESID 58 (I): CB 41.820 41.820 41.936 -0.116 RESID 58 (I): H 8.350 8.350 8.465 -0.115 RESID 59 (L): N 112.330 112.330 121.304 -8.974 RESID 59 (L): HA 4.220 4.220 4.992 -0.772 RESID 59 (L): C 174.530 174.530 174.335 0.195 RESID 59 (L): CA 56.430 56.430 54.344 2.086 RESID 59 (L): CB 44.160 44.160 45.630 -1.470 RESID 59 (L): H 8.430 8.430 8.095 0.335 RESID 60 (Q): N 111.170 111.170 126.576 -15.406 RESID 60 (Q): HA 4.970 4.970 5.574 -0.604 RESID 60 (Q): C 172.980 172.980 173.939 -0.959 RESID 60 (Q): CA 56.720 56.720 53.839 2.881 RESID 60 (Q): CB 30.950 30.950 33.669 -2.719 RESID 60 (Q): H 9.490 9.490 9.314 0.176 RESID 61 (S): N 118.550 118.550 119.476 -0.926 RESID 61 (S): HA 4.940 4.940 4.923 0.017 RESID 61 (S): C 174.370 174.370 174.110 0.260 RESID 61 (S): CA 56.570 56.570 56.651 -0.081 RESID 61 (S): CB 67.130 67.130 64.909 2.221 RESID 61 (S): H 8.800 8.800 8.755 0.045 RESID 62 (S): N 120.910 120.910 121.822 -0.912 RESID 62 (S): HA 4.540 4.540 4.707 -0.167 RESID 62 (S): C 173.560 173.560 174.880 -1.320 RESID 62 (S): CA 59.270 59.270 58.578 0.692 RESID 62 (S): CB 64.390 64.390 63.704 0.686 RESID 62 (S): H 8.900 8.900 8.851 0.049 RESID 63 (E): N 121.810 121.810 121.124 0.686 RESID 63 (E): HA 4.220 4.220 4.389 -0.169 RESID 63 (E): C 176.030 176.030 176.288 -0.258 RESID 63 (E): CA 57.840 57.840 56.366 1.474 RESID 63 (E): CB 32.170 32.170 29.527 2.643 RESID 63 (E): H 8.040 8.040 7.703 0.337 RESID 64 (G): N 125.900 125.900 107.422 18.478 RESID 64 (G): CA 45.490 45.490 42.601 2.889 RESID 64 (G): H 8.200 8.200 7.286 0.914 RESID 65 (P): HA 4.040 4.040 4.220 -0.180 RESID 65 (P): C 177.870 177.870 176.334 1.536 RESID 65 (P): CA 65.610 65.610 64.832 0.778 RESID 65 (P): CB 32.160 32.160 31.957 0.203 RESID 66 (F): N 112.970 112.970 116.732 -3.762 RESID 66 (F): HA 4.920 4.920 4.847 0.073 RESID 66 (F): C 176.190 176.190 175.603 0.587 RESID 66 (F): CA 57.420 57.420 57.026 0.394 RESID 66 (F): CB 42.360 42.360 39.786 2.574 RESID 66 (F): H 8.490 8.490 8.063 0.427 RESID 67 (G): N 124.370 124.370 108.426 15.944 RESID 67 (G): C 172.480 172.480 172.648 -0.168 RESID 67 (G): CA 46.860 46.860 45.154 1.706 RESID 67 (G): H 6.940 6.940 7.672 -0.732 RESID 68 (H): N 117.820 117.820 118.962 -1.142 RESID 68 (H): HA 5.020 5.020 4.748 0.272 RESID 68 (H): C 173.790 173.790 172.683 1.107 RESID 68 (H): CA 58.230 58.230 55.736 2.494 RESID 68 (H): CB 36.120 36.120 31.923 4.197 RESID 68 (H): H 8.590 8.590 8.194 0.396 RESID 69 (V): N 116.830 116.830 122.347 -5.517 RESID 69 (V): HA 5.320 5.320 5.223 0.097 RESID 69 (V): C 173.060 173.060 173.652 -0.592 RESID 69 (V): CA 58.940 58.940 58.914 0.026 RESID 69 (V): CB 37.700 37.700 33.831 3.869 RESID 69 (V): H 6.040 6.040 7.721 -1.681 RESID 70 (A): N 120.820 120.820 128.445 -7.625 RESID 70 (A): HA 4.510 4.510 4.594 -0.084 RESID 70 (A): C 173.870 173.870 175.328 -1.458 RESID 70 (A): CA 51.560 51.560 50.657 0.903 RESID 70 (A): CB 26.390 26.390 22.055 4.335 RESID 70 (A): H 8.890 8.890 8.539 0.351 RESID 71 (Y): N 121.640 121.640 125.476 -3.836 RESID 71 (Y): HA 4.890 4.890 4.426 0.464 RESID 71 (Y): C 174.620 174.620 174.294 0.326 RESID 71 (Y): CA 58.140 58.140 58.585 -0.445 RESID 71 (Y): CB 42.850 42.850 39.441 3.409 RESID 71 (Y): H 9.310 9.310 8.145 1.165 RESID 72 (V): N 126.010 126.010 127.710 -1.700 RESID 72 (V): HA 3.880 3.880 3.813 0.067 RESID 72 (V): C 174.250 174.250 175.200 -0.950 RESID 72 (V): CA 64.970 64.970 62.342 2.628 RESID 72 (V): CB 31.470 31.470 31.511 -0.041 RESID 72 (V): H 8.230 8.230 8.510 -0.280 RESID 73 (E): N 112.690 112.690 127.869 -15.179 RESID 73 (E): HA 4.250 4.250 4.262 -0.012 RESID 73 (E): C 178.020 178.020 176.390 1.630 RESID 73 (E): CA 58.400 58.400 57.984 0.416 RESID 73 (E): CB 31.050 31.050 31.454 -0.404 RESID 73 (E): H 8.820 8.820 8.495 0.325 RESID 74 (S): N 125.880 125.880 112.389 13.491 RESID 74 (S): HA 4.330 4.330 4.634 -0.304 RESID 74 (S): C 172.030 172.030 172.042 -0.012 RESID 74 (S): CA 59.220 59.220 58.228 0.992 RESID 74 (S): CB 65.620 65.620 66.405 -0.785 RESID 74 (S): H 7.900 7.900 7.668 0.232 RESID 75 (V): N 122.760 122.760 123.142 -0.382 RESID 75 (V): HA 4.320 4.320 4.089 0.231 RESID 75 (V): C 176.270 176.270 175.392 0.878 RESID 75 (V): CA 63.380 63.380 61.444 1.937 RESID 75 (V): CB 32.750 32.750 32.264 0.486 RESID 75 (V): H 8.400 8.400 8.429 -0.029 RESID 76 (N): N 125.270 125.270 126.656 -1.386 RESID 76 (N): HA 4.790 4.790 4.656 0.134 RESID 76 (N): CA 54.260 54.260 53.254 1.006 RESID 76 (N): CB 39.960 39.960 39.172 0.788 RESID 76 (N): H 9.080 9.080 8.851 0.229 RESID 77 (S): HA 4.130 4.130 4.216 -0.086 RESID 77 (S): C 174.410 174.410 174.610 -0.200 RESID 77 (S): CA 62.670 62.670 60.639 2.031 RESID 77 (S): CB 63.600 63.600 63.349 0.251 RESID 78 (D): N 118.590 118.590 117.105 1.485 RESID 78 (D): HA 4.580 4.580 4.549 0.031 RESID 78 (D): C 176.790 176.790 177.065 -0.275 RESID 78 (D): CA 53.960 53.960 54.199 -0.239 RESID 78 (D): CB 40.880 40.880 40.974 -0.094 RESID 78 (D): H 7.980 7.980 8.252 -0.272 RESID 79 (G): N 109.220 109.220 108.045 1.175 RESID 79 (G): C 173.470 173.470 173.880 -0.410 RESID 79 (G): CA 46.050 46.050 44.720 1.330 RESID 79 (G): H 8.180 8.180 7.845 0.335 RESID 80 (S): N 114.200 114.200 118.367 -4.167 RESID 80 (S): HA 4.350 4.350 4.534 -0.184 RESID 80 (S): C 172.630 172.630 174.159 -1.529 RESID 80 (S): CA 59.580 59.580 58.973 0.607 RESID 80 (S): CB 65.710 65.710 64.656 1.054 RESID 80 (S): H 7.930 7.930 7.961 -0.031 RESID 81 (V): N 118.060 118.060 123.612 -5.552 RESID 81 (V): HA 4.690 4.690 4.373 0.317 RESID 81 (V): C 175.220 175.220 175.642 -0.422 RESID 81 (V): CA 61.980 61.980 61.041 0.939 RESID 81 (V): CB 36.810 36.810 33.930 2.880 RESID 81 (V): H 8.820 8.820 9.107 -0.287 RESID 82 (T): N 125.170 125.170 124.317 0.853 RESID 82 (T): HA 5.190 5.190 4.822 0.368 RESID 82 (T): C 174.150 174.150 174.157 -0.007 RESID 82 (T): CA 63.440 63.440 62.665 0.775 RESID 82 (T): CB 70.520 70.520 68.348 2.172 RESID 82 (T): H 9.020 9.020 8.929 0.091 RESID 83 (I): N 120.970 120.970 123.423 -2.453 RESID 83 (I): HA 5.640 5.640 4.936 0.704 RESID 83 (I): C 175.030 175.030 173.845 1.185 RESID 83 (I): CA 59.440 59.440 58.855 0.585 RESID 83 (I): CB 42.170 42.170 41.004 1.166 RESID 83 (I): H 9.280 9.280 8.535 0.745 RESID 84 (S): N 115.430 115.430 117.246 -1.816 RESID 84 (S): HA 5.590 5.590 5.173 0.417 RESID 84 (S): C 173.130 173.130 173.581 -0.451 RESID 84 (S): CA 58.050 58.050 57.186 0.864 RESID 84 (S): CB 67.140 67.140 64.558 2.582 RESID 84 (S): H 9.600 9.600 9.124 0.476 RESID 85 (E): N 117.660 117.660 126.779 -9.119 RESID 85 (E): HA 5.180 5.180 4.992 0.188 RESID 85 (E): C 171.780 171.780 174.764 -2.984 RESID 85 (E): CA 54.880 54.880 54.567 0.313 RESID 85 (E): CB 33.540 33.540 31.346 2.194 RESID 85 (E): H 8.800 8.800 8.463 0.337 RESID 86 (M): N 118.950 118.950 127.898 -8.948 RESID 86 (M): HA 5.250 5.250 4.198 1.052 RESID 86 (M): C 175.010 175.010 176.094 -1.084 RESID 86 (M): CA 53.880 53.880 56.981 -3.101 RESID 86 (M): CB 38.240 38.240 32.767 5.473 RESID 86 (M): H 8.490 8.490 8.989 -0.499 RESID 87 (N): N 116.670 116.670 125.934 -9.264 RESID 87 (N): HA 4.190 4.190 4.332 -0.142 RESID 87 (N): C 174.810 174.810 176.320 -1.510 RESID 87 (N): CA 54.520 54.520 56.189 -1.669 RESID 87 (N): CB 39.330 39.330 37.070 2.260 RESID 87 (N): H 8.250 8.250 9.151 -0.901 RESID 88 (Y): N 119.600 119.600 118.903 0.697 RESID 88 (Y): HA 4.290 4.290 3.992 0.298 RESID 88 (Y): C 175.620 175.620 175.794 -0.174 RESID 88 (Y): CA 60.720 60.720 60.950 -0.230 RESID 88 (Y): CB 41.430 41.430 37.034 4.396 RESID 88 (Y): H 8.940 8.940 8.304 0.636 RESID 89 (S): N 113.120 113.120 116.784 -3.664 RESID 89 (S): HA 4.320 4.320 4.025 0.295 RESID 89 (S): C 174.860 174.860 175.035 -0.175 RESID 89 (S): CA 58.690 58.690 58.306 0.384 RESID 89 (S): CB 65.140 65.140 63.319 1.821 RESID 89 (S): H 8.060 8.060 8.454 -0.394 RESID 90 (G): N 110.450 110.450 108.521 1.929 RESID 90 (G): C 174.680 174.680 174.046 0.634 RESID 90 (G): CA 45.950 45.950 44.724 1.226 RESID 90 (G): H 8.180 8.180 8.135 0.045 RESID 91 (G): N 108.710 108.710 109.189 -0.479 RESID 91 (G): CA 45.880 45.880 42.376 3.504 RESID 91 (G): H 8.330 8.330 7.750 0.580 RESID 92 (P): HA 4.040 4.040 4.246 -0.206 RESID 92 (P): C 177.930 177.930 176.381 1.549 RESID 92 (P): CA 64.710 64.710 63.682 1.028 RESID 92 (P): CB 32.690 32.690 31.808 0.882 RESID 93 (F): N 113.220 113.220 118.529 -5.309 RESID 93 (F): HA 4.480 4.480 4.129 0.351 RESID 93 (F): C 174.490 174.490 175.842 -1.352 RESID 93 (F): CA 62.890 62.890 58.926 3.964 RESID 93 (F): CB 37.410 37.410 36.906 0.504 RESID 93 (F): H 8.350 8.350 7.999 0.351 RESID 94 (S): N 115.680 115.680 118.277 -2.597 RESID 94 (S): HA 4.620 4.620 4.410 0.210 RESID 94 (S): C 174.290 174.290 174.881 -0.591 RESID 94 (S): CA 59.150 59.150 59.514 -0.364 RESID 94 (S): CB 64.690 64.690 62.913 1.777 RESID 94 (S): H 7.980 7.980 8.022 -0.042 RESID 95 (V): N 112.520 112.520 126.882 -14.362 RESID 95 (V): HA 4.830 4.830 3.872 0.958 RESID 95 (V): C 175.770 175.770 174.626 1.144 RESID 95 (V): CA 62.520 62.520 61.542 0.978 RESID 95 (V): CB 34.010 34.010 31.073 2.937 RESID 95 (V): H 8.840 8.840 8.034 0.806 RESID 96 (S): N 122.260 122.260 124.296 -2.036 RESID 96 (S): HA 4.810 4.810 4.398 0.412 RESID 96 (S): C 172.250 172.250 174.334 -2.084 RESID 96 (S): CA 58.080 58.080 58.559 -0.479 RESID 96 (S): CB 66.590 66.590 63.027 3.563 RESID 96 (S): H 9.190 9.190 8.899 0.291 RESID 97 (S): N 112.810 112.810 124.781 -11.971 RESID 97 (S): HA 5.620 5.620 4.957 0.662 RESID 97 (S): C 174.130 174.130 174.100 0.030 RESID 97 (S): CA 57.260 57.260 57.496 -0.236 RESID 97 (S): CB 66.740 66.740 62.293 4.447 RESID 97 (S): H 8.290 8.290 8.340 -0.050 RESID 98 (R): N 122.640 122.640 124.691 -2.051 RESID 98 (R): HA 4.650 4.650 4.578 0.072 RESID 98 (R): C 174.030 174.030 174.556 -0.526 RESID 98 (R): CA 56.640 56.640 55.351 1.289 RESID 98 (R): CB 36.240 36.240 32.781 3.459 RESID 98 (R): H 8.380 8.380 7.577 0.803 RESID 99 (T): N 118.220 118.220 120.095 -1.875 RESID 99 (T): HA 5.280 5.280 5.103 0.177 RESID 99 (T): C 173.930 173.930 174.086 -0.156 RESID 99 (T): CA 62.820 62.820 61.932 0.888 RESID 99 (T): CB 71.360 71.360 69.454 1.906 RESID 99 (T): H 8.650 8.650 8.452 0.198 RESID 100 (I): N 112.130 112.130 129.577 -17.447 RESID 100 (I): HA 4.290 4.290 4.209 0.081 RESID 100 (I): C 175.190 175.190 175.432 -0.242 RESID 100 (I): CA 60.340 60.340 58.940 1.400 RESID 100 (I): CB 40.390 40.390 36.526 3.864 RESID 100 (I): H 9.560 9.560 9.106 0.454 RESID 101 (S): N 121.940 121.940 123.274 -1.334 RESID 101 (S): HA 4.120 4.120 4.465 -0.345 RESID 101 (S): C 174.230 174.230 175.774 -1.544 RESID 101 (S): CA 59.450 59.450 56.840 2.610 RESID 101 (S): CB 65.410 65.410 65.015 0.395 RESID 101 (S): H 8.860 8.860 8.579 0.281 RESID 102 (A): N 123.870 123.870 128.711 -4.841 RESID 102 (A): HA 3.910 3.910 4.029 -0.119 RESID 102 (A): C 170.440 170.440 179.326 -8.886 RESID 102 (A): CA 56.360 56.360 54.959 1.401 RESID 102 (A): CB 19.430 19.430 18.641 0.789 RESID 102 (A): H 8.860 8.860 8.945 -0.085 RESID 103 (S): N 109.980 109.980 113.167 -3.187 RESID 103 (S): HA 4.200 4.200 4.141 0.059 RESID 103 (S): C 176.050 176.050 176.537 -0.487 RESID 103 (S): CA 61.680 61.680 61.328 0.352 RESID 103 (S): CB 63.640 63.640 62.961 0.679 RESID 103 (S): H 8.180 8.180 7.937 0.243 RESID 104 (E): N 121.250 121.250 121.421 -0.171 RESID 104 (E): HA 4.260 4.260 4.585 -0.325 RESID 104 (E): C 178.240 178.240 178.827 -0.587 RESID 104 (E): CA 57.960 57.960 57.944 0.016 RESID 104 (E): CB 32.210 32.210 30.079 2.131 RESID 104 (E): H 7.560 7.560 7.754 -0.194 RESID 105 (A): N 121.520 121.520 122.678 -1.158 RESID 105 (A): HA 4.060 4.060 4.278 -0.218 RESID 105 (A): C 170.230 170.230 179.592 -9.362 RESID 105 (A): CA 57.080 57.080 54.794 2.286 RESID 105 (A): CB 19.320 19.320 18.108 1.212 RESID 105 (A): H 8.280 8.280 8.323 -0.043 RESID 106 (G): N 121.950 121.950 106.577 15.373 RESID 106 (G): C 174.110 174.110 175.530 -1.420 RESID 106 (G): CA 46.780 46.780 46.760 0.020 RESID 106 (G): H 8.360 8.360 8.207 0.153 RESID 107 (N): N 117.130 117.130 117.264 -0.134 RESID 107 (N): HA 4.480 4.480 4.569 -0.089 RESID 107 (N): C 175.110 175.110 174.625 0.485 RESID 107 (N): CA 54.220 54.220 53.399 0.821 RESID 107 (N): CB 38.890 38.890 38.914 -0.024 RESID 107 (N): H 7.830 7.830 7.883 -0.053 RESID 108 (Y): N 117.300 117.300 120.050 -2.750 RESID 108 (Y): HA 4.620 4.620 4.695 -0.075 RESID 108 (Y): C 174.810 174.810 175.999 -1.189 RESID 108 (Y): CA 58.700 58.700 59.272 -0.572 RESID 108 (Y): CB 41.260 41.260 38.673 2.587 RESID 108 (Y): H 7.020 7.020 7.158 -0.138 RESID 109 (N): N 117.260 117.260 120.899 -3.639 RESID 109 (N): HA 5.020 5.020 5.274 -0.254 RESID 109 (N): C 173.590 173.590 174.284 -0.694 RESID 109 (N): CA 53.140 53.140 53.270 -0.130 RESID 109 (N): CB 41.590 41.590 41.212 0.378 RESID 109 (N): H 7.910 7.910 9.164 -1.254 RESID 110 (Y): N 117.410 117.410 114.910 2.500 RESID 110 (Y): HA 5.300 5.300 5.066 0.234 RESID 110 (Y): C 174.450 174.450 173.269 1.181 RESID 110 (Y): CA 57.740 57.740 56.320 1.420 RESID 110 (Y): CB 41.580 41.580 40.835 0.745 RESID 110 (Y): H 9.340 9.340 8.707 0.633 RESID 111 (I): N 123.080 123.080 118.417 4.663 RESID 111 (I): HA 4.360 4.360 4.799 -0.439 RESID 111 (I): C 175.250 175.250 174.271 0.979 RESID 111 (I): CA 61.530 61.530 60.003 1.527 RESID 111 (I): CB 40.560 40.560 39.577 0.983 RESID 111 (I): H 9.320 9.320 8.380 0.940 RESID 112 (H): N 109.020 109.020 122.901 -13.881 RESID 112 (H): HA 4.560 4.560 4.879 -0.319 RESID 112 (H): C 173.980 173.980 174.817 -0.837 RESID 112 (H): CA 57.550 57.550 53.633 3.917 RESID 112 (H): CB 31.350 31.350 32.324 -0.974 RESID 112 (H): H 8.710 8.710 7.801 0.909 N HA C CA CB H RESID 4 (I): 1.576 0.151 0.039 -0.896 1.540 -0.326 RESID 5 (S): 6.212 ----- 0.175 0.815 1.758 0.392 RESID 6 (H): ----- 0.556 ----- -1.446 2.058 ----- RESID 7 (S): 2.969 -0.228 0.680 1.885 0.660 0.252 RESID 8 (G): -1.623 ----- 0.268 0.002 ----- -0.207 RESID 9 (N): 2.072 -1.599 -0.674 1.175 -1.775 0.425 RESID 10 (L): 2.279 -0.219 0.220 0.026 0.200 -1.753 RESID 11 (Y): 2.021 -0.254 -1.248 1.978 -2.242 -0.520 RESID 12 (T): 2.453 -0.610 0.029 2.837 0.207 -0.271 RESID 13 (A): -12.828 0.241 ----- 1.499 ----- 0.009 RESID 14 (G): -2.026 ----- -0.256 -0.041 ----- -1.411 RESID 15 (Q): -3.291 -0.342 -0.697 1.637 -1.561 -0.885 RESID 16 (C): -1.850 0.022 -0.470 -0.856 0.356 0.251 RESID 17 (T): 0.798 -1.043 -2.089 -2.173 0.673 -0.719 RESID 18 (W): -0.969 -0.063 0.196 0.740 2.012 -0.922 RESID 19 (Y): -3.958 0.089 -0.310 0.229 3.327 -1.177 RESID 20 (V): -3.250 -0.524 -1.699 1.321 0.978 -0.584 RESID 21 (Y): -2.328 -0.627 -0.437 2.258 0.623 0.193 RESID 22 (D): -3.219 0.277 -8.886 0.630 1.382 -0.874 RESID 23 (K): 3.923 -0.135 0.390 0.360 -0.261 -0.051 RESID 24 (V): -1.581 0.292 0.512 0.076 0.928 0.347 RESID 25 (G): 1.956 ----- 0.475 1.900 ----- 0.200 RESID 26 (G): 14.547 ----- 0.744 1.449 ----- -0.010 RESID 27 (E): -1.596 -0.060 -0.710 0.580 -0.126 -0.963 RESID 28 (I): 10.739 -0.193 ----- 0.266 2.412 -0.869 RESID 29 (G): ----- ----- -0.492 0.446 ----- ----- RESID 30 (S): -1.164 0.738 -0.423 1.783 1.619 0.353 RESID 31 (T): 13.556 -0.163 1.052 0.846 0.143 -0.492 RESID 32 (W): 0.538 -0.093 -0.887 1.910 0.764 0.621 RESID 33 (G): 16.417 ----- 1.475 0.634 ----- 0.195 RESID 34 (N): -1.757 -0.676 -0.785 2.889 -0.562 0.300 RESID 35 (A): 1.016 -0.711 -9.239 1.305 2.192 -0.107 RESID 36 (N): -0.158 -0.474 -0.573 0.806 -2.644 -0.428 RESID 37 (N): 1.932 0.186 -0.231 0.566 2.788 0.962 RESID 38 (W): -3.954 -0.079 -0.871 1.133 0.887 0.597 RESID 39 (A): -1.318 -0.204 -0.908 1.106 0.409 -1.676 RESID 40 (A): 0.426 -0.041 -8.072 0.911 0.499 -0.090 RESID 41 (A): 2.044 -0.331 -9.115 0.623 -0.748 0.152 RESID 42 (A): -1.596 0.001 -9.022 0.909 1.529 -0.810 RESID 43 (Q): 0.320 0.337 -8.390 1.890 0.851 -0.499 RESID 44 (G): 19.961 ----- 0.211 2.062 ----- 0.130 RESID 45 (A): -0.710 0.403 -0.197 1.096 1.206 0.426 RESID 46 (G): 17.042 ----- 0.717 1.880 ----- 0.356 RESID 47 (F): 0.320 -0.133 -0.117 4.555 0.860 0.662 RESID 48 (T): 0.218 -0.098 -0.159 3.009 2.339 0.441 RESID 49 (V): -18.237 0.711 0.120 -0.406 3.107 0.048 RESID 50 (N): -1.741 -0.374 0.228 1.355 -2.131 0.691 RESID 51 (H): -0.523 0.676 0.963 0.432 -0.123 -0.215 RESID 52 (T): 2.728 0.178 ----- -0.215 1.210 1.124 RESID 53 (P): ----- -1.266 -0.912 -0.133 1.290 ----- RESID 54 (S): -7.579 -0.239 -0.787 1.009 0.335 -2.441 RESID 55 (K): -0.722 -0.359 -0.487 2.157 1.151 0.067 RESID 56 (G): 2.812 ----- 0.062 0.858 ----- 0.220 RESID 57 (A): -3.252 -0.300 -0.749 1.666 -0.400 -0.499 RESID 58 (I): 1.527 -0.214 2.476 2.233 -0.116 -0.115 RESID 59 (L): -8.974 -0.772 0.195 2.086 -1.470 0.335 RESID 60 (Q): -15.406 -0.604 -0.959 2.881 -2.719 0.176 RESID 61 (S): -0.926 0.017 0.260 -0.081 2.221 0.045 RESID 62 (S): -0.912 -0.167 -1.320 0.692 0.686 0.049 RESID 63 (E): 0.686 -0.169 -0.258 1.474 2.643 0.337 RESID 64 (G): 18.478 ----- ----- 2.889 ----- 0.914 RESID 65 (P): ----- -0.180 1.536 0.778 0.203 ----- RESID 66 (F): -3.762 0.073 0.587 0.394 2.574 0.427 RESID 67 (G): 15.944 ----- -0.168 1.706 ----- -0.732 RESID 68 (H): -1.142 0.272 1.107 2.494 4.197 0.396 RESID 69 (V): -5.517 0.097 -0.592 0.026 3.869 -1.681 RESID 70 (A): -7.625 -0.084 -1.458 0.903 4.335 0.351 RESID 71 (Y): -3.836 0.464 0.326 -0.445 3.409 1.165 RESID 72 (V): -1.700 0.067 -0.950 2.628 -0.041 -0.280 RESID 73 (E): -15.179 -0.012 1.630 0.416 -0.404 0.325 RESID 74 (S): 13.491 -0.304 -0.012 0.992 -0.785 0.232 RESID 75 (V): -0.382 0.231 0.878 1.937 0.486 -0.029 RESID 76 (N): -1.386 0.134 ----- 1.006 0.788 0.229 RESID 77 (S): ----- -0.086 -0.200 2.031 0.251 ----- RESID 78 (D): 1.485 0.031 -0.275 -0.239 -0.094 -0.272 RESID 79 (G): 1.175 ----- -0.410 1.330 ----- 0.335 RESID 80 (S): -4.167 -0.184 -1.529 0.607 1.054 -0.031 RESID 81 (V): -5.552 0.317 -0.422 0.939 2.880 -0.287 RESID 82 (T): 0.853 0.368 -0.007 0.775 2.172 0.091 RESID 83 (I): -2.453 0.704 1.185 0.585 1.166 0.745 RESID 84 (S): -1.816 0.417 -0.451 0.864 2.582 0.476 RESID 85 (E): -9.119 0.188 -2.984 0.313 2.194 0.337 RESID 86 (M): -8.948 1.052 -1.084 -3.101 5.473 -0.499 RESID 87 (N): -9.264 -0.142 -1.510 -1.669 2.260 -0.901 RESID 88 (Y): 0.697 0.298 -0.174 -0.230 4.396 0.636 RESID 89 (S): -3.664 0.295 -0.175 0.384 1.821 -0.394 RESID 90 (G): 1.929 ----- 0.634 1.226 ----- 0.045 RESID 91 (G): -0.479 ----- ----- 3.504 ----- 0.580 RESID 92 (P): ----- -0.206 1.549 1.028 0.882 ----- RESID 93 (F): -5.309 0.351 -1.352 3.964 0.504 0.351 RESID 94 (S): -2.597 0.210 -0.591 -0.364 1.777 -0.042 RESID 95 (V): -14.362 0.958 1.144 0.978 2.937 0.806 RESID 96 (S): -2.036 0.412 -2.084 -0.479 3.563 0.291 RESID 97 (S): -11.971 0.662 0.030 -0.236 4.447 -0.050 RESID 98 (R): -2.051 0.072 -0.526 1.289 3.459 0.803 RESID 99 (T): -1.875 0.177 -0.156 0.888 1.906 0.198 RESID 100 (I): -17.447 0.081 -0.242 1.400 3.864 0.454 RESID 101 (S): -1.334 -0.345 -1.544 2.610 0.395 0.281 RESID 102 (A): -4.841 -0.119 -8.886 1.401 0.789 -0.085 RESID 103 (S): -3.187 0.059 -0.487 0.352 0.679 0.243 RESID 104 (E): -0.171 -0.325 -0.587 0.016 2.131 -0.194 RESID 105 (A): -1.158 -0.218 -9.362 2.286 1.212 -0.043 RESID 106 (G): 15.373 ----- -1.420 0.020 ----- 0.153 RESID 107 (N): -0.134 -0.089 0.485 0.821 -0.024 -0.053 RESID 108 (Y): -2.750 -0.075 -1.189 -0.572 2.587 -0.138 RESID 109 (N): -3.639 -0.254 -0.694 -0.130 0.378 -1.254 RESID 110 (Y): 2.500 0.234 1.181 1.420 0.745 0.633 RESID 111 (I): 4.663 -0.439 0.979 1.527 0.983 0.940 RESID 112 (H): -13.881 -0.319 -0.837 3.917 -0.974 0.909 DATA CS_STAT_INFO N RMS: 7.136 ppm Count: 103 Average Difference: 0.704 +/- 7.136 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 124 Average Difference: 0.024 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 2.632 ppm Count: 103 Average Difference: 0.886 +/- 2.491 ppm DATA CS_STAT_INFO CA RMS: 1.574 ppm Count: 110 Average Difference: -1.000 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.988 ppm Count: 94 Average Difference: -1.148 +/- 1.631 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 103 Average Difference: 0.021 +/- 0.649 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.381 0.129 RESID 3 (S): C 174.460 174.460 174.050 0.410 RESID 3 (S): CA 59.400 59.400 59.238 0.162 RESID 3 (S): CB 64.820 64.820 63.576 1.244 RESID 4 (I): N 121.890 121.890 118.168 3.722 RESID 4 (I): HA 4.210 4.210 4.395 -0.185 RESID 4 (I): C 176.040 176.040 175.078 0.962 RESID 4 (I): CA 62.180 62.180 61.556 0.624 RESID 4 (I): CB 39.930 39.930 38.782 1.148 RESID 4 (I): H 8.180 8.180 7.731 0.449 RESID 5 (S): N 119.230 119.230 120.297 -1.067 RESID 5 (S): C 174.290 174.290 174.475 -0.185 RESID 5 (S): CA 59.140 59.140 58.639 0.501 RESID 5 (S): CB 64.930 64.930 64.841 0.089 RESID 5 (S): H 8.270 8.270 8.747 -0.477 RESID 6 (H): HA 4.650 4.650 4.827 -0.177 RESID 6 (H): CA 57.240 57.240 56.092 1.149 RESID 6 (H): CB 31.150 31.150 30.409 0.741 RESID 7 (S): N 117.260 117.260 119.813 -2.553 RESID 7 (S): HA 4.430 4.430 4.389 0.041 RESID 7 (S): C 174.890 174.890 175.194 -0.304 RESID 7 (S): CA 59.750 59.750 59.694 0.056 RESID 7 (S): CB 64.890 64.890 64.005 0.885 RESID 7 (S): H 8.360 8.360 9.016 -0.656 RESID 8 (G): N 110.140 110.140 107.303 2.837 RESID 8 (G): C 173.340 173.340 172.623 0.717 RESID 8 (G): CA 45.920 45.920 44.901 1.019 RESID 8 (G): H 8.500 8.500 8.633 -0.133 RESID 9 (N): N 118.840 118.840 118.696 0.144 RESID 9 (N): HA 3.430 3.430 5.171 -1.741 RESID 9 (N): C 175.460 175.460 175.939 -0.479 RESID 9 (N): CA 53.400 53.400 52.208 1.192 RESID 9 (N): CB 38.780 38.780 39.634 -0.854 RESID 9 (N): H 8.280 8.280 7.921 0.359 RESID 10 (L): N 125.560 125.560 123.670 1.890 RESID 10 (L): HA 4.250 4.250 4.383 -0.133 RESID 10 (L): C 177.320 177.320 177.538 -0.218 RESID 10 (L): CA 55.080 55.080 55.248 -0.168 RESID 10 (L): CB 42.110 42.110 42.438 -0.328 RESID 10 (L): H 6.850 6.850 8.665 -1.815 RESID 11 (Y): N 120.920 120.920 118.285 2.635 RESID 11 (Y): HA 4.350 4.350 4.371 -0.021 RESID 11 (Y): C 174.800 174.800 177.803 -3.003 RESID 11 (Y): CA 60.200 60.200 59.834 0.366 RESID 11 (Y): CB 38.520 38.520 39.264 -0.744 RESID 11 (Y): H 7.680 7.680 8.615 -0.935 RESID 12 (T): N 118.320 118.320 115.813 2.507 RESID 12 (T): HA 3.680 3.680 4.125 -0.445 RESID 12 (T): C 173.180 173.180 173.422 -0.242 RESID 12 (T): CA 65.310 65.310 64.372 0.938 RESID 12 (T): CB 70.080 70.080 69.219 0.861 RESID 12 (T): H 8.320 8.320 8.660 -0.340 RESID 13 (A): N 111.540 111.540 120.497 -8.957 RESID 13 (A): HA 3.690 3.690 2.817 0.873 RESID 13 (A): CA 53.700 53.700 51.080 2.620 RESID 13 (A): H 8.150 8.150 7.082 1.068 RESID 14 (G): N 109.410 109.410 107.236 2.174 RESID 14 (G): C 173.310 173.310 173.518 -0.208 RESID 14 (G): CA 44.150 44.150 45.161 -1.011 RESID 14 (G): H 4.990 4.990 6.563 -1.573 RESID 15 (Q): N 115.720 115.720 116.979 -1.259 RESID 15 (Q): HA 4.410 4.410 4.706 -0.296 RESID 15 (Q): C 176.310 176.310 176.921 -0.611 RESID 15 (Q): CA 55.570 55.570 54.555 1.015 RESID 15 (Q): CB 31.180 31.180 31.004 0.176 RESID 15 (Q): H 7.170 7.170 7.874 -0.704 RESID 16 (C): N 118.020 118.020 120.336 -2.316 RESID 16 (C): HA 4.590 4.590 4.196 0.394 RESID 16 (C): C 176.730 176.730 177.158 -0.428 RESID 16 (C): CA 61.050 61.050 63.375 -2.325 RESID 16 (C): CB 28.600 28.600 27.486 1.113 RESID 16 (C): H 9.300 9.300 9.175 0.125 RESID 17 (T): N 113.910 113.910 111.821 2.089 RESID 17 (T): HA 3.180 3.180 4.096 -0.916 RESID 17 (T): C 174.260 174.260 176.229 -1.969 RESID 17 (T): CA 62.800 62.800 64.769 -1.969 RESID 17 (T): CB 69.000 69.000 68.400 0.600 RESID 17 (T): H 7.300 7.300 8.284 -0.984 RESID 18 (W): N 123.650 123.650 124.355 -0.705 RESID 18 (W): HA 4.380 4.380 4.389 -0.009 RESID 18 (W): C 177.910 177.910 176.959 0.951 RESID 18 (W): CA 61.600 61.600 61.383 0.217 RESID 18 (W): CB 31.320 31.320 29.369 1.951 RESID 18 (W): H 6.640 6.640 7.503 -0.863 RESID 19 (Y): N 115.660 115.660 119.991 -4.331 RESID 19 (Y): HA 4.120 4.120 4.008 0.112 RESID 19 (Y): C 177.170 177.170 177.656 -0.486 RESID 19 (Y): CA 61.370 61.370 62.779 -1.409 RESID 19 (Y): CB 42.110 42.110 38.717 3.393 RESID 19 (Y): H 7.680 7.680 9.320 -1.640 RESID 20 (V): N 116.740 116.740 119.135 -2.395 RESID 20 (V): HA 3.030 3.030 3.612 -0.582 RESID 20 (V): C 176.410 176.410 177.800 -1.390 RESID 20 (V): CA 68.360 68.360 67.648 0.712 RESID 20 (V): CB 32.210 32.210 31.739 0.471 RESID 20 (V): H 7.450 7.450 8.224 -0.774 RESID 21 (Y): N 118.550 118.550 120.825 -2.275 RESID 21 (Y): HA 3.560 3.560 4.336 -0.776 RESID 21 (Y): C 176.490 176.490 177.235 -0.745 RESID 21 (Y): CA 63.990 63.990 61.047 2.943 RESID 21 (Y): CB 38.970 38.970 38.573 0.397 RESID 21 (Y): H 8.370 8.370 7.908 0.462 RESID 22 (D): N 115.760 115.760 118.785 -3.025 RESID 22 (D): HA 4.260 4.260 4.014 0.246 RESID 22 (D): C 169.690 169.690 178.991 -9.301 RESID 22 (D): CA 58.010 58.010 57.247 0.763 RESID 22 (D): CB 41.770 41.770 40.224 1.546 RESID 22 (D): H 6.880 6.880 7.977 -1.097 RESID 23 (K): N 121.790 121.790 120.008 1.782 RESID 23 (K): HA 3.610 3.610 3.699 -0.089 RESID 23 (K): C 178.360 178.360 178.384 -0.024 RESID 23 (K): CA 57.990 57.990 58.055 -0.065 RESID 23 (K): CB 31.350 31.350 31.593 -0.243 RESID 23 (K): H 7.820 7.820 7.773 0.047 RESID 24 (V): N 108.790 108.790 111.150 -2.360 RESID 24 (V): HA 4.390 4.390 4.186 0.204 RESID 24 (V): C 176.840 176.840 176.292 0.548 RESID 24 (V): CA 61.430 61.430 62.257 -0.827 RESID 24 (V): CB 31.690 31.690 31.882 -0.192 RESID 24 (V): H 7.590 7.590 7.409 0.181 RESID 25 (G): N 110.620 110.620 107.916 2.704 RESID 25 (G): C 175.510 175.510 174.978 0.532 RESID 25 (G): CA 47.110 47.110 45.025 2.085 RESID 25 (G): H 7.680 7.680 7.500 0.180 RESID 26 (G): N 122.410 122.410 107.815 14.595 RESID 26 (G): C 174.470 174.470 174.466 0.004 RESID 26 (G): CA 46.440 46.440 45.011 1.429 RESID 26 (G): H 7.870 7.870 7.927 -0.057 RESID 27 (E): N 116.720 116.720 118.640 -1.920 RESID 27 (E): HA 4.150 4.150 4.078 0.072 RESID 27 (E): C 175.810 175.810 175.823 -0.013 RESID 27 (E): CA 58.110 58.110 58.106 0.004 RESID 27 (E): CB 30.500 30.500 30.329 0.171 RESID 27 (E): H 6.650 6.650 7.440 -0.790 RESID 28 (I): N 125.210 125.210 116.913 8.297 RESID 28 (I): HA 4.040 4.040 4.369 -0.329 RESID 28 (I): CA 60.160 60.160 60.248 -0.088 RESID 28 (I): CB 40.940 40.940 39.009 1.931 RESID 28 (I): H 6.330 6.330 7.553 -1.223 RESID 29 (G): C 174.050 174.050 173.613 0.437 RESID 29 (G): CA 46.190 46.190 44.463 1.727 RESID 30 (S): N 115.530 115.530 113.329 2.201 RESID 30 (S): HA 4.140 4.140 3.342 0.798 RESID 30 (S): C 174.000 174.000 175.154 -1.154 RESID 30 (S): CA 60.180 60.180 60.445 -0.265 RESID 30 (S): CB 65.150 65.150 61.877 3.272 RESID 30 (S): H 8.540 8.540 7.086 1.454 RESID 31 (T): N 124.440 124.440 114.771 9.669 RESID 31 (T): HA 4.460 4.460 4.177 0.283 RESID 31 (T): C 175.390 175.390 174.500 0.890 RESID 31 (T): CA 61.350 61.350 63.266 -1.915 RESID 31 (T): CB 69.190 69.190 68.669 0.521 RESID 31 (T): H 7.070 7.070 8.120 -1.050 RESID 32 (W): N 121.120 121.120 118.272 2.848 RESID 32 (W): HA 4.470 4.470 4.510 -0.040 RESID 32 (W): C 175.720 175.720 176.391 -0.671 RESID 32 (W): CA 57.500 57.500 55.002 2.498 RESID 32 (W): CB 28.670 28.670 27.856 0.814 RESID 32 (W): H 7.750 7.750 7.137 0.613 RESID 33 (G): N 125.330 125.330 109.868 15.462 RESID 33 (G): C 175.520 175.520 173.562 1.958 RESID 33 (G): CA 46.390 46.390 45.703 0.687 RESID 33 (G): H 8.580 8.580 7.868 0.712 RESID 34 (N): N 118.870 118.870 120.129 -1.259 RESID 34 (N): HA 4.720 4.720 5.467 -0.747 RESID 34 (N): C 175.710 175.710 176.626 -0.916 RESID 34 (N): CA 54.630 54.630 52.150 2.480 RESID 34 (N): CB 40.050 40.050 41.747 -1.697 RESID 34 (N): H 8.780 8.780 8.207 0.573 RESID 35 (A): N 121.960 121.960 124.623 -2.663 RESID 35 (A): HA 2.920 2.920 3.472 -0.552 RESID 35 (A): C 169.710 169.710 178.845 -9.135 RESID 35 (A): CA 55.950 55.950 55.226 0.724 RESID 35 (A): CB 20.460 20.460 18.300 2.160 RESID 35 (A): H 8.750 8.750 8.832 -0.082 RESID 36 (N): N 114.940 114.940 114.407 0.533 RESID 36 (N): HA 4.170 4.170 4.550 -0.380 RESID 36 (N): C 175.200 175.200 175.879 -0.679 RESID 36 (N): CA 55.930 55.930 53.793 2.137 RESID 36 (N): CB 36.690 36.690 38.841 -2.151 RESID 36 (N): H 8.410 8.410 8.327 0.083 RESID 37 (N): N 120.180 120.180 117.197 2.983 RESID 37 (N): HA 5.060 5.060 4.944 0.116 RESID 37 (N): C 176.530 176.530 176.376 0.154 RESID 37 (N): CA 54.250 54.250 53.659 0.591 RESID 37 (N): CB 41.720 41.720 39.249 2.471 RESID 37 (N): H 8.850 8.850 7.802 1.048 RESID 38 (W): N 118.410 118.410 123.062 -4.652 RESID 38 (W): HA 4.190 4.190 4.513 -0.323 RESID 38 (W): C 177.390 177.390 178.384 -0.994 RESID 38 (W): CA 63.450 63.450 62.137 1.313 RESID 38 (W): CB 29.680 29.680 28.694 0.986 RESID 38 (W): H 8.240 8.240 7.794 0.446 RESID 39 (A): N 118.400 118.400 119.266 -0.866 RESID 39 (A): HA 3.770 3.770 4.089 -0.319 RESID 39 (A): C 178.580 178.580 179.755 -1.175 RESID 39 (A): CA 56.760 56.760 55.210 1.550 RESID 39 (A): CB 18.020 18.020 17.789 0.231 RESID 39 (A): H 7.150 7.150 8.884 -1.734 RESID 40 (A): N 121.830 121.830 121.602 0.228 RESID 40 (A): HA 3.990 3.990 4.150 -0.160 RESID 40 (A): C 171.320 171.320 179.276 -7.956 RESID 40 (A): CA 55.610 55.610 54.404 1.206 RESID 40 (A): CB 18.840 18.840 18.713 0.127 RESID 40 (A): H 8.060 8.060 7.472 0.588 RESID 41 (A): N 122.200 122.200 120.871 1.329 RESID 41 (A): HA 3.630 3.630 4.065 -0.435 RESID 41 (A): C 170.110 170.110 179.370 -9.260 RESID 41 (A): CA 55.240 55.240 54.627 0.613 RESID 41 (A): CB 18.020 18.020 18.560 -0.540 RESID 41 (A): H 8.250 8.250 8.256 -0.006 RESID 42 (A): N 119.600 119.600 121.129 -1.529 RESID 42 (A): HA 3.270 3.270 3.401 -0.131 RESID 42 (A): C 170.160 170.160 179.258 -9.098 RESID 42 (A): CA 55.480 55.480 55.170 0.310 RESID 42 (A): CB 19.890 19.890 18.306 1.584 RESID 42 (A): H 7.710 7.710 8.763 -1.053 RESID 43 (Q): N 118.750 118.750 118.301 0.449 RESID 43 (Q): HA 4.340 4.340 4.270 0.070 RESID 43 (Q): C 170.980 170.980 178.970 -7.990 RESID 43 (Q): CA 60.200 60.200 58.184 2.016 RESID 43 (Q): CB 29.710 29.710 28.865 0.845 RESID 43 (Q): H 7.880 7.880 7.860 0.020 RESID 44 (G): N 125.760 125.760 106.250 19.510 RESID 44 (G): C 174.300 174.300 175.015 -0.715 RESID 44 (G): CA 47.660 47.660 45.908 1.752 RESID 44 (G): H 8.010 8.010 7.531 0.479 RESID 45 (A): N 121.480 121.480 122.253 -0.773 RESID 45 (A): HA 4.620 4.620 4.072 0.548 RESID 45 (A): C 177.190 177.190 177.710 -0.520 RESID 45 (A): CA 52.680 52.680 52.612 0.068 RESID 45 (A): CB 20.560 20.560 19.280 1.280 RESID 45 (A): H 7.540 7.540 7.691 -0.151 RESID 46 (G): N 123.690 123.690 103.878 19.812 RESID 46 (G): C 174.980 174.980 174.126 0.854 RESID 46 (G): CA 46.540 46.540 44.632 1.908 RESID 46 (G): H 7.680 7.680 7.448 0.232 RESID 47 (F): N 119.960 119.960 120.722 -0.762 RESID 47 (F): HA 4.620 4.620 5.105 -0.485 RESID 47 (F): C 176.120 176.120 176.018 0.102 RESID 47 (F): CA 59.000 59.000 54.950 4.050 RESID 47 (F): CB 40.350 40.350 39.249 1.101 RESID 47 (F): H 8.280 8.280 7.921 0.359 RESID 48 (T): N 120.680 120.680 118.142 2.538 RESID 48 (T): HA 4.190 4.190 4.792 -0.602 RESID 48 (T): C 173.000 173.000 173.114 -0.114 RESID 48 (T): CA 65.150 65.150 61.728 3.422 RESID 48 (T): CB 70.530 70.530 70.022 0.508 RESID 48 (T): H 9.260 9.260 8.823 0.437 RESID 49 (V): N 111.320 111.320 122.429 -11.109 RESID 49 (V): HA 5.380 5.380 5.245 0.135 RESID 49 (V): C 175.570 175.570 175.091 0.479 RESID 49 (V): CA 61.510 61.510 60.111 1.399 RESID 49 (V): CB 34.960 34.960 33.707 1.253 RESID 49 (V): H 8.560 8.560 8.721 -0.161 RESID 50 (N): N 125.000 125.000 125.765 -0.765 RESID 50 (N): HA 4.800 4.800 4.901 -0.101 RESID 50 (N): C 174.270 174.270 174.338 -0.068 RESID 50 (N): CA 53.430 53.430 53.019 0.411 RESID 50 (N): CB 39.100 39.100 39.641 -0.541 RESID 50 (N): H 9.010 9.010 9.238 -0.228 RESID 51 (H): N 114.650 114.650 116.300 -1.650 RESID 51 (H): HA 5.760 5.760 4.452 1.308 RESID 51 (H): C 174.060 174.060 172.709 1.351 RESID 51 (H): CA 56.360 56.360 56.694 -0.334 RESID 51 (H): CB 29.980 29.980 26.825 3.155 RESID 51 (H): H 8.550 8.550 8.082 0.468 RESID 52 (T): N 119.910 119.910 114.768 5.142 RESID 52 (T): HA 4.600 4.600 4.803 -0.203 RESID 52 (T): CA 60.140 60.140 59.950 0.189 RESID 52 (T): CB 71.890 71.890 70.889 1.001 RESID 52 (T): H 8.500 8.500 7.007 1.493 RESID 53 (P): HA 2.920 2.920 4.265 -1.345 RESID 53 (P): C 175.410 175.410 176.020 -0.610 RESID 53 (P): CA 62.460 62.460 62.932 -0.472 RESID 53 (P): CB 33.410 33.410 32.178 1.232 RESID 54 (S): N 108.990 108.990 114.950 -5.960 RESID 54 (S): HA 4.300 4.300 4.652 -0.352 RESID 54 (S): C 172.380 172.380 172.829 -0.449 RESID 54 (S): CA 58.270 58.270 56.407 1.863 RESID 54 (S): CB 66.620 66.620 66.254 0.366 RESID 54 (S): H 6.000 6.000 7.938 -1.938 RESID 55 (K): N 124.470 124.470 122.559 1.911 RESID 55 (K): HA 3.500 3.500 3.900 -0.400 RESID 55 (K): C 177.150 177.150 177.272 -0.122 RESID 55 (K): CA 59.850 59.850 58.007 1.843 RESID 55 (K): CB 33.010 33.010 31.982 1.028 RESID 55 (K): H 8.860 8.860 8.673 0.187 RESID 56 (G): N 116.710 116.710 114.304 2.406 RESID 56 (G): C 173.430 173.430 173.285 0.145 RESID 56 (G): CA 45.600 45.600 44.755 0.844 RESID 56 (G): H 8.950 8.950 8.807 0.143 RESID 57 (A): N 118.940 118.940 121.557 -2.617 RESID 57 (A): HA 4.630 4.630 4.710 -0.080 RESID 57 (A): C 174.570 174.570 175.268 -0.698 RESID 57 (A): CA 51.840 51.840 50.181 1.659 RESID 57 (A): CB 20.960 20.960 21.581 -0.621 RESID 57 (A): H 7.420 7.420 7.617 -0.197 RESID 58 (I): N 117.340 117.340 115.647 1.693 RESID 58 (I): HA 4.720 4.720 4.782 -0.062 RESID 58 (I): C 176.920 176.920 174.442 2.478 RESID 58 (I): CA 60.910 60.910 60.166 0.744 RESID 58 (I): CB 41.820 41.820 42.785 -0.965 RESID 58 (I): H 8.350 8.350 8.373 -0.023 RESID 59 (L): N 112.330 112.330 119.796 -7.466 RESID 59 (L): HA 4.220 4.220 4.781 -0.561 RESID 59 (L): C 174.530 174.530 174.473 0.057 RESID 59 (L): CA 56.430 56.430 53.269 3.161 RESID 59 (L): CB 44.160 44.160 46.276 -2.116 RESID 59 (L): H 8.430 8.430 8.310 0.120 RESID 60 (Q): N 111.170 111.170 121.422 -10.252 RESID 60 (Q): HA 4.970 4.970 5.235 -0.265 RESID 60 (Q): C 172.980 172.980 173.813 -0.833 RESID 60 (Q): CA 56.720 56.720 54.664 2.056 RESID 60 (Q): CB 30.950 30.950 31.524 -0.574 RESID 60 (Q): H 9.490 9.490 8.462 1.028 RESID 61 (S): N 118.550 118.550 121.716 -3.166 RESID 61 (S): HA 4.940 4.940 4.907 0.033 RESID 61 (S): C 174.370 174.370 173.713 0.657 RESID 61 (S): CA 56.570 56.570 56.412 0.158 RESID 61 (S): CB 67.130 67.130 65.414 1.716 RESID 61 (S): H 8.800 8.800 9.015 -0.215 RESID 62 (S): N 120.910 120.910 122.369 -1.459 RESID 62 (S): HA 4.540 4.540 4.544 -0.004 RESID 62 (S): C 173.560 173.560 174.317 -0.757 RESID 62 (S): CA 59.270 59.270 58.659 0.611 RESID 62 (S): CB 64.390 64.390 62.387 2.003 RESID 62 (S): H 8.900 8.900 8.699 0.201 RESID 63 (E): N 121.810 121.810 125.406 -3.596 RESID 63 (E): HA 4.220 4.220 4.514 -0.294 RESID 63 (E): C 176.030 176.030 177.552 -1.522 RESID 63 (E): CA 57.840 57.840 55.397 2.443 RESID 63 (E): CB 32.170 32.170 31.796 0.374 RESID 63 (E): H 8.040 8.040 7.695 0.345 RESID 64 (G): N 125.900 125.900 111.456 14.444 RESID 64 (G): CA 45.490 45.490 47.110 -1.620 RESID 64 (G): H 8.200 8.200 8.895 -0.695 RESID 65 (P): HA 4.040 4.040 4.353 -0.313 RESID 65 (P): C 177.870 177.870 176.710 1.160 RESID 65 (P): CA 65.610 65.610 65.182 0.428 RESID 65 (P): CB 32.160 32.160 31.724 0.436 RESID 66 (F): N 112.970 112.970 112.391 0.579 RESID 66 (F): HA 4.920 4.920 4.872 0.048 RESID 66 (F): C 176.190 176.190 174.435 1.755 RESID 66 (F): CA 57.420 57.420 55.220 2.200 RESID 66 (F): CB 42.360 42.360 38.892 3.468 RESID 66 (F): H 8.490 8.490 7.674 0.816 RESID 67 (G): N 124.370 124.370 109.946 14.424 RESID 67 (G): C 172.480 172.480 172.168 0.312 RESID 67 (G): CA 46.860 46.860 44.993 1.867 RESID 67 (G): H 6.940 6.940 7.585 -0.645 RESID 68 (H): N 117.820 117.820 117.616 0.204 RESID 68 (H): HA 5.020 5.020 4.330 0.690 RESID 68 (H): C 173.790 173.790 172.735 1.055 RESID 68 (H): CA 58.230 58.230 55.369 2.861 RESID 68 (H): CB 36.120 36.120 31.981 4.139 RESID 68 (H): H 8.590 8.590 7.648 0.942 RESID 69 (V): N 116.830 116.830 121.158 -4.328 RESID 69 (V): HA 5.320 5.320 4.821 0.499 RESID 69 (V): C 173.060 173.060 173.256 -0.196 RESID 69 (V): CA 58.940 58.940 58.977 -0.038 RESID 69 (V): CB 37.700 37.700 34.457 3.243 RESID 69 (V): H 6.040 6.040 7.876 -1.836 RESID 70 (A): N 120.820 120.820 127.541 -6.721 RESID 70 (A): HA 4.510 4.510 4.700 -0.190 RESID 70 (A): C 173.870 173.870 175.773 -1.903 RESID 70 (A): CA 51.560 51.560 50.584 0.976 RESID 70 (A): CB 26.390 26.390 22.164 4.226 RESID 70 (A): H 8.890 8.890 7.673 1.217 RESID 71 (Y): N 121.640 121.640 126.288 -4.648 RESID 71 (Y): HA 4.890 4.890 4.462 0.428 RESID 71 (Y): C 174.620 174.620 174.248 0.372 RESID 71 (Y): CA 58.140 58.140 58.684 -0.544 RESID 71 (Y): CB 42.850 42.850 39.546 3.304 RESID 71 (Y): H 9.310 9.310 8.508 0.802 RESID 72 (V): N 126.010 126.010 127.779 -1.769 RESID 72 (V): HA 3.880 3.880 4.116 -0.236 RESID 72 (V): C 174.250 174.250 175.685 -1.435 RESID 72 (V): CA 64.970 64.970 62.472 2.498 RESID 72 (V): CB 31.470 31.470 31.316 0.154 RESID 72 (V): H 8.230 8.230 8.694 -0.464 RESID 73 (E): N 112.690 112.690 127.734 -15.044 RESID 73 (E): HA 4.250 4.250 4.207 0.043 RESID 73 (E): C 178.020 178.020 176.117 1.903 RESID 73 (E): CA 58.400 58.400 57.805 0.595 RESID 73 (E): CB 31.050 31.050 30.750 0.300 RESID 73 (E): H 8.820 8.820 8.220 0.600 RESID 74 (S): N 125.880 125.880 108.604 17.276 RESID 74 (S): HA 4.330 4.330 4.531 -0.201 RESID 74 (S): C 172.030 172.030 171.704 0.326 RESID 74 (S): CA 59.220 59.220 57.639 1.581 RESID 74 (S): CB 65.620 65.620 65.526 0.094 RESID 74 (S): H 7.900 7.900 7.494 0.406 RESID 75 (V): N 122.760 122.760 120.682 2.078 RESID 75 (V): HA 4.320 4.320 4.261 0.059 RESID 75 (V): C 176.270 176.270 174.322 1.948 RESID 75 (V): CA 63.380 63.380 60.374 3.006 RESID 75 (V): CB 32.750 32.750 34.003 -1.253 RESID 75 (V): H 8.400 8.400 8.421 -0.021 RESID 76 (N): N 125.270 125.270 126.570 -1.300 RESID 76 (N): HA 4.790 4.790 4.919 -0.129 RESID 76 (N): CA 54.260 54.260 52.628 1.632 RESID 76 (N): CB 39.960 39.960 39.553 0.407 RESID 76 (N): H 9.080 9.080 8.882 0.198 RESID 77 (S): HA 4.130 4.130 4.286 -0.156 RESID 77 (S): C 174.410 174.410 175.006 -0.596 RESID 77 (S): CA 62.670 62.670 60.952 1.718 RESID 77 (S): CB 63.600 63.600 63.098 0.502 RESID 78 (D): N 118.590 118.590 118.953 -0.363 RESID 78 (D): HA 4.580 4.580 4.591 -0.011 RESID 78 (D): C 176.790 176.790 177.334 -0.544 RESID 78 (D): CA 53.960 53.960 54.846 -0.886 RESID 78 (D): CB 40.880 40.880 40.589 0.291 RESID 78 (D): H 7.980 7.980 8.207 -0.227 RESID 79 (G): N 109.220 109.220 105.492 3.728 RESID 79 (G): C 173.470 173.470 173.403 0.067 RESID 79 (G): CA 46.050 46.050 45.053 0.997 RESID 79 (G): H 8.180 8.180 8.054 0.126 RESID 80 (S): N 114.200 114.200 117.222 -3.022 RESID 80 (S): HA 4.350 4.350 5.201 -0.851 RESID 80 (S): C 172.630 172.630 174.219 -1.589 RESID 80 (S): CA 59.580 59.580 57.465 2.115 RESID 80 (S): CB 65.710 65.710 64.672 1.038 RESID 80 (S): H 7.930 7.930 7.573 0.357 RESID 81 (V): N 118.060 118.060 119.421 -1.361 RESID 81 (V): HA 4.690 4.690 4.477 0.213 RESID 81 (V): C 175.220 175.220 174.820 0.400 RESID 81 (V): CA 61.980 61.980 60.289 1.691 RESID 81 (V): CB 36.810 36.810 32.667 4.143 RESID 81 (V): H 8.820 8.820 8.776 0.044 RESID 82 (T): N 125.170 125.170 120.692 4.478 RESID 82 (T): HA 5.190 5.190 4.670 0.520 RESID 82 (T): C 174.150 174.150 173.925 0.225 RESID 82 (T): CA 63.440 63.440 62.228 1.212 RESID 82 (T): CB 70.520 70.520 69.092 1.428 RESID 82 (T): H 9.020 9.020 8.749 0.271 RESID 83 (I): N 120.970 120.970 124.702 -3.732 RESID 83 (I): HA 5.640 5.640 4.813 0.827 RESID 83 (I): C 175.030 175.030 174.052 0.978 RESID 83 (I): CA 59.440 59.440 59.379 0.061 RESID 83 (I): CB 42.170 42.170 39.333 2.837 RESID 83 (I): H 9.280 9.280 7.949 1.331 RESID 84 (S): N 115.430 115.430 120.875 -5.445 RESID 84 (S): HA 5.590 5.590 5.405 0.185 RESID 84 (S): C 173.130 173.130 173.434 -0.304 RESID 84 (S): CA 58.050 58.050 57.487 0.563 RESID 84 (S): CB 67.140 67.140 64.930 2.210 RESID 84 (S): H 9.600 9.600 9.200 0.400 RESID 85 (E): N 117.660 117.660 123.644 -5.984 RESID 85 (E): HA 5.180 5.180 4.816 0.364 RESID 85 (E): C 171.780 171.780 173.953 -2.173 RESID 85 (E): CA 54.880 54.880 54.065 0.815 RESID 85 (E): CB 33.540 33.540 33.201 0.339 RESID 85 (E): H 8.800 8.800 8.874 -0.074 RESID 86 (M): N 118.950 118.950 119.711 -0.761 RESID 86 (M): HA 5.250 5.250 4.496 0.754 RESID 86 (M): C 175.010 175.010 174.813 0.197 RESID 86 (M): CA 53.880 53.880 53.907 -0.027 RESID 86 (M): CB 38.240 38.240 34.588 3.652 RESID 86 (M): H 8.490 8.490 8.552 -0.062 RESID 87 (N): N 116.670 116.670 126.056 -9.386 RESID 87 (N): HA 4.190 4.190 4.789 -0.599 RESID 87 (N): C 174.810 174.810 174.655 0.155 RESID 87 (N): CA 54.520 54.520 52.519 2.001 RESID 87 (N): CB 39.330 39.330 39.501 -0.171 RESID 87 (N): H 8.250 8.250 8.640 -0.390 RESID 88 (Y): N 119.600 119.600 127.244 -7.644 RESID 88 (Y): HA 4.290 4.290 4.245 0.045 RESID 88 (Y): C 175.620 175.620 175.617 0.003 RESID 88 (Y): CA 60.720 60.720 60.446 0.274 RESID 88 (Y): CB 41.430 41.430 39.713 1.717 RESID 88 (Y): H 8.940 8.940 7.819 1.121 RESID 89 (S): N 113.120 113.120 115.106 -1.986 RESID 89 (S): HA 4.320 4.320 4.263 0.057 RESID 89 (S): C 174.860 174.860 174.559 0.301 RESID 89 (S): CA 58.690 58.690 59.713 -1.023 RESID 89 (S): CB 65.140 65.140 61.655 3.485 RESID 89 (S): H 8.060 8.060 8.345 -0.285 RESID 90 (G): N 110.450 110.450 112.880 -2.430 RESID 90 (G): C 174.680 174.680 173.279 1.401 RESID 90 (G): CA 45.950 45.950 45.477 0.473 RESID 90 (G): H 8.180 8.180 7.744 0.436 RESID 91 (G): N 108.710 108.710 111.812 -3.102 RESID 91 (G): CA 45.880 45.880 43.188 2.692 RESID 91 (G): H 8.330 8.330 8.815 -0.485 RESID 92 (P): HA 4.040 4.040 3.946 0.094 RESID 92 (P): C 177.930 177.930 176.674 1.256 RESID 92 (P): CA 64.710 64.710 63.579 1.131 RESID 92 (P): CB 32.690 32.690 31.315 1.375 RESID 93 (F): N 113.220 113.220 117.145 -3.925 RESID 93 (F): HA 4.480 4.480 4.116 0.364 RESID 93 (F): C 174.490 174.490 175.614 -1.124 RESID 93 (F): CA 62.890 62.890 59.238 3.652 RESID 93 (F): CB 37.410 37.410 36.961 0.449 RESID 93 (F): H 8.350 8.350 7.963 0.387 RESID 94 (S): N 115.680 115.680 117.666 -1.986 RESID 94 (S): HA 4.620 4.620 4.481 0.139 RESID 94 (S): C 174.290 174.290 174.556 -0.266 RESID 94 (S): CA 59.150 59.150 58.827 0.323 RESID 94 (S): CB 64.690 64.690 62.355 2.335 RESID 94 (S): H 7.980 7.980 8.103 -0.123 RESID 95 (V): N 112.520 112.520 125.996 -13.476 RESID 95 (V): HA 4.830 4.830 4.050 0.780 RESID 95 (V): C 175.770 175.770 174.970 0.800 RESID 95 (V): CA 62.520 62.520 62.607 -0.087 RESID 95 (V): CB 34.010 34.010 31.820 2.190 RESID 95 (V): H 8.840 8.840 7.778 1.062 RESID 96 (S): N 122.260 122.260 123.447 -1.187 RESID 96 (S): HA 4.810 4.810 4.497 0.313 RESID 96 (S): C 172.250 172.250 173.581 -1.331 RESID 96 (S): CA 58.080 58.080 58.500 -0.420 RESID 96 (S): CB 66.590 66.590 63.981 2.609 RESID 96 (S): H 9.190 9.190 7.880 1.310 RESID 97 (S): N 112.810 112.810 121.998 -9.188 RESID 97 (S): HA 5.620 5.620 5.143 0.477 RESID 97 (S): C 174.130 174.130 173.929 0.201 RESID 97 (S): CA 57.260 57.260 56.928 0.332 RESID 97 (S): CB 66.740 66.740 64.007 2.733 RESID 97 (S): H 8.290 8.290 8.484 -0.194 RESID 98 (R): N 122.640 122.640 124.629 -1.989 RESID 98 (R): HA 4.650 4.650 4.457 0.193 RESID 98 (R): C 174.030 174.030 175.285 -1.255 RESID 98 (R): CA 56.640 56.640 55.037 1.603 RESID 98 (R): CB 36.240 36.240 32.010 4.230 RESID 98 (R): H 8.380 8.380 8.187 0.193 RESID 99 (T): N 118.220 118.220 120.519 -2.299 RESID 99 (T): HA 5.280 5.280 4.778 0.502 RESID 99 (T): C 173.930 173.930 174.029 -0.099 RESID 99 (T): CA 62.820 62.820 62.107 0.713 RESID 99 (T): CB 71.360 71.360 68.761 2.599 RESID 99 (T): H 8.650 8.650 8.426 0.224 RESID 100 (I): N 112.130 112.130 129.662 -17.532 RESID 100 (I): HA 4.290 4.290 4.172 0.118 RESID 100 (I): C 175.190 175.190 176.038 -0.848 RESID 100 (I): CA 60.340 60.340 59.005 1.335 RESID 100 (I): CB 40.390 40.390 36.250 4.140 RESID 100 (I): H 9.560 9.560 8.597 0.963 RESID 101 (S): N 121.940 121.940 124.489 -2.549 RESID 101 (S): HA 4.120 4.120 4.337 -0.217 RESID 101 (S): C 174.230 174.230 175.506 -1.276 RESID 101 (S): CA 59.450 59.450 59.626 -0.176 RESID 101 (S): CB 65.410 65.410 63.612 1.798 RESID 101 (S): H 8.860 8.860 8.543 0.317 RESID 102 (A): N 123.870 123.870 128.436 -4.566 RESID 102 (A): HA 3.910 3.910 3.942 -0.032 RESID 102 (A): C 170.440 170.440 179.045 -8.605 RESID 102 (A): CA 56.360 56.360 55.558 0.802 RESID 102 (A): CB 19.430 19.430 18.474 0.956 RESID 102 (A): H 8.860 8.860 8.962 -0.102 RESID 103 (S): N 109.980 109.980 112.953 -2.973 RESID 103 (S): HA 4.200 4.200 4.168 0.032 RESID 103 (S): C 176.050 176.050 175.841 0.209 RESID 103 (S): CA 61.680 61.680 60.936 0.744 RESID 103 (S): CB 63.640 63.640 62.714 0.926 RESID 103 (S): H 8.180 8.180 8.299 -0.119 RESID 104 (E): N 121.250 121.250 120.834 0.416 RESID 104 (E): HA 4.260 4.260 3.914 0.346 RESID 104 (E): C 178.240 178.240 177.578 0.662 RESID 104 (E): CA 57.960 57.960 58.098 -0.138 RESID 104 (E): CB 32.210 32.210 29.768 2.442 RESID 104 (E): H 7.560 7.560 7.522 0.038 RESID 105 (A): N 121.520 121.520 122.490 -0.970 RESID 105 (A): HA 4.060 4.060 4.230 -0.170 RESID 105 (A): C 170.230 170.230 179.990 -9.760 RESID 105 (A): CA 57.080 57.080 54.490 2.590 RESID 105 (A): CB 19.320 19.320 18.460 0.860 RESID 105 (A): H 8.280 8.280 8.395 -0.115 RESID 106 (G): N 121.950 121.950 105.217 16.733 RESID 106 (G): C 174.110 174.110 173.106 1.004 RESID 106 (G): CA 46.780 46.780 44.991 1.789 RESID 106 (G): H 8.360 8.360 8.116 0.244 RESID 107 (N): N 117.130 117.130 117.616 -0.486 RESID 107 (N): HA 4.480 4.480 4.524 -0.043 RESID 107 (N): C 175.110 175.110 174.625 0.485 RESID 107 (N): CA 54.220 54.220 53.219 1.000 RESID 107 (N): CB 38.890 38.890 39.994 -1.104 RESID 107 (N): H 7.830 7.830 7.647 0.183 RESID 108 (Y): N 117.300 117.300 120.420 -3.120 RESID 108 (Y): HA 4.620 4.620 4.543 0.077 RESID 108 (Y): C 174.810 174.810 176.062 -1.252 RESID 108 (Y): CA 58.700 58.700 59.161 -0.461 RESID 108 (Y): CB 41.260 41.260 37.505 3.755 RESID 108 (Y): H 7.020 7.020 7.737 -0.717 RESID 109 (N): N 117.260 117.260 122.405 -5.145 RESID 109 (N): HA 5.020 5.020 5.018 0.002 RESID 109 (N): C 173.590 173.590 174.476 -0.886 RESID 109 (N): CA 53.140 53.140 53.448 -0.308 RESID 109 (N): CB 41.590 41.590 39.565 2.025 RESID 109 (N): H 7.910 7.910 8.318 -0.408 RESID 110 (Y): N 117.410 117.410 119.857 -2.447 RESID 110 (Y): HA 5.300 5.300 5.010 0.290 RESID 110 (Y): C 174.450 174.450 174.199 0.251 RESID 110 (Y): CA 57.740 57.740 54.703 3.037 RESID 110 (Y): CB 41.580 41.580 40.851 0.729 RESID 110 (Y): H 9.340 9.340 8.770 0.570 RESID 111 (I): N 123.080 123.080 117.439 5.641 RESID 111 (I): HA 4.360 4.360 4.679 -0.319 RESID 111 (I): C 175.250 175.250 174.309 0.941 RESID 111 (I): CA 61.530 61.530 59.547 1.983 RESID 111 (I): CB 40.560 40.560 39.467 1.093 RESID 111 (I): H 9.320 9.320 8.366 0.954 RESID 112 (H): N 109.020 109.020 126.656 -17.636 RESID 112 (H): HA 4.560 4.560 4.641 -0.081 RESID 112 (H): C 173.980 173.980 174.758 -0.778 RESID 112 (H): CA 57.550 57.550 55.712 1.838 RESID 112 (H): CB 31.350 31.350 33.014 -1.664 RESID 112 (H): H 8.710 8.710 8.813 -0.103 N HA C CA CB H RESID 4 (I): 3.722 -0.185 0.962 0.624 1.148 0.449 RESID 5 (S): -1.067 ----- -0.185 0.501 0.089 -0.477 RESID 6 (H): ----- -0.177 ----- 1.149 0.741 ----- RESID 7 (S): -2.553 0.041 -0.304 0.056 0.885 -0.656 RESID 8 (G): 2.837 ----- 0.717 1.019 ----- -0.133 RESID 9 (N): 0.144 -1.741 -0.479 1.192 -0.854 0.359 RESID 10 (L): 1.890 -0.133 -0.218 -0.168 -0.328 -1.815 RESID 11 (Y): 2.635 -0.021 -3.003 0.366 -0.744 -0.935 RESID 12 (T): 2.507 -0.445 -0.242 0.938 0.861 -0.340 RESID 13 (A): -8.957 0.873 ----- 2.620 ----- 1.068 RESID 14 (G): 2.174 ----- -0.208 -1.011 ----- -1.573 RESID 15 (Q): -1.259 -0.296 -0.611 1.015 0.176 -0.704 RESID 16 (C): -2.316 0.394 -0.428 -2.325 1.113 0.125 RESID 17 (T): 2.089 -0.916 -1.969 -1.969 0.600 -0.984 RESID 18 (W): -0.705 -0.009 0.951 0.217 1.951 -0.863 RESID 19 (Y): -4.331 0.112 -0.486 -1.409 3.393 -1.640 RESID 20 (V): -2.395 -0.582 -1.390 0.712 0.471 -0.774 RESID 21 (Y): -2.275 -0.776 -0.745 2.943 0.397 0.462 RESID 22 (D): -3.025 0.246 -9.301 0.763 1.546 -1.097 RESID 23 (K): 1.782 -0.089 -0.024 -0.065 -0.243 0.047 RESID 24 (V): -2.360 0.204 0.548 -0.827 -0.192 0.181 RESID 25 (G): 2.704 ----- 0.532 2.085 ----- 0.180 RESID 26 (G): 14.595 ----- 0.004 1.429 ----- -0.057 RESID 27 (E): -1.920 0.072 -0.013 0.004 0.171 -0.790 RESID 28 (I): 8.297 -0.329 ----- -0.088 1.931 -1.223 RESID 29 (G): ----- ----- 0.437 1.727 ----- ----- RESID 30 (S): 2.201 0.798 -1.154 -0.265 3.272 1.454 RESID 31 (T): 9.669 0.283 0.890 -1.915 0.521 -1.050 RESID 32 (W): 2.848 -0.040 -0.671 2.498 0.814 0.613 RESID 33 (G): 15.462 ----- 1.958 0.687 ----- 0.712 RESID 34 (N): -1.259 -0.747 -0.916 2.480 -1.697 0.573 RESID 35 (A): -2.663 -0.552 -9.135 0.724 2.160 -0.082 RESID 36 (N): 0.533 -0.380 -0.679 2.137 -2.151 0.083 RESID 37 (N): 2.983 0.116 0.154 0.591 2.471 1.048 RESID 38 (W): -4.652 -0.323 -0.994 1.313 0.986 0.446 RESID 39 (A): -0.866 -0.319 -1.175 1.550 0.231 -1.734 RESID 40 (A): 0.228 -0.160 -7.956 1.206 0.127 0.588 RESID 41 (A): 1.329 -0.435 -9.260 0.613 -0.540 -0.006 RESID 42 (A): -1.529 -0.131 -9.098 0.310 1.584 -1.053 RESID 43 (Q): 0.449 0.070 -7.990 2.016 0.845 0.020 RESID 44 (G): 19.510 ----- -0.715 1.752 ----- 0.479 RESID 45 (A): -0.773 0.548 -0.520 0.068 1.280 -0.151 RESID 46 (G): 19.812 ----- 0.854 1.908 ----- 0.232 RESID 47 (F): -0.762 -0.485 0.102 4.050 1.101 0.359 RESID 48 (T): 2.538 -0.602 -0.114 3.422 0.508 0.437 RESID 49 (V): -11.109 0.135 0.479 1.399 1.253 -0.161 RESID 50 (N): -0.765 -0.101 -0.068 0.411 -0.541 -0.228 RESID 51 (H): -1.650 1.308 1.351 -0.334 3.155 0.468 RESID 52 (T): 5.142 -0.203 ----- 0.189 1.001 1.493 RESID 53 (P): ----- -1.345 -0.610 -0.472 1.232 ----- RESID 54 (S): -5.960 -0.352 -0.449 1.863 0.366 -1.938 RESID 55 (K): 1.911 -0.400 -0.122 1.843 1.028 0.187 RESID 56 (G): 2.406 ----- 0.145 0.844 ----- 0.143 RESID 57 (A): -2.617 -0.080 -0.698 1.659 -0.621 -0.197 RESID 58 (I): 1.693 -0.062 2.478 0.744 -0.965 -0.023 RESID 59 (L): -7.466 -0.561 0.057 3.161 -2.116 0.120 RESID 60 (Q): -10.252 -0.265 -0.833 2.056 -0.574 1.028 RESID 61 (S): -3.166 0.033 0.657 0.158 1.716 -0.215 RESID 62 (S): -1.459 -0.004 -0.757 0.611 2.003 0.201 RESID 63 (E): -3.596 -0.294 -1.522 2.443 0.374 0.345 RESID 64 (G): 14.444 ----- ----- -1.620 ----- -0.695 RESID 65 (P): ----- -0.313 1.160 0.428 0.436 ----- RESID 66 (F): 0.579 0.048 1.755 2.200 3.468 0.816 RESID 67 (G): 14.424 ----- 0.312 1.867 ----- -0.645 RESID 68 (H): 0.204 0.690 1.055 2.861 4.139 0.942 RESID 69 (V): -4.328 0.499 -0.196 -0.038 3.243 -1.836 RESID 70 (A): -6.721 -0.190 -1.903 0.976 4.226 1.217 RESID 71 (Y): -4.648 0.428 0.372 -0.544 3.304 0.802 RESID 72 (V): -1.769 -0.236 -1.435 2.498 0.154 -0.464 RESID 73 (E): -15.044 0.043 1.903 0.595 0.300 0.600 RESID 74 (S): 17.276 -0.201 0.326 1.581 0.094 0.406 RESID 75 (V): 2.078 0.059 1.948 3.006 -1.253 -0.021 RESID 76 (N): -1.300 -0.129 ----- 1.632 0.407 0.198 RESID 77 (S): ----- -0.156 -0.596 1.718 0.502 ----- RESID 78 (D): -0.363 -0.011 -0.544 -0.886 0.291 -0.227 RESID 79 (G): 3.728 ----- 0.067 0.997 ----- 0.126 RESID 80 (S): -3.022 -0.851 -1.589 2.115 1.038 0.357 RESID 81 (V): -1.361 0.213 0.400 1.691 4.143 0.044 RESID 82 (T): 4.478 0.520 0.225 1.212 1.428 0.271 RESID 83 (I): -3.732 0.827 0.978 0.061 2.837 1.331 RESID 84 (S): -5.445 0.185 -0.304 0.563 2.210 0.400 RESID 85 (E): -5.984 0.364 -2.173 0.815 0.339 -0.074 RESID 86 (M): -0.761 0.754 0.197 -0.027 3.652 -0.062 RESID 87 (N): -9.386 -0.599 0.155 2.001 -0.171 -0.390 RESID 88 (Y): -7.644 0.045 0.003 0.274 1.717 1.121 RESID 89 (S): -1.986 0.057 0.301 -1.023 3.485 -0.285 RESID 90 (G): -2.430 ----- 1.401 0.473 ----- 0.436 RESID 91 (G): -3.102 ----- ----- 2.692 ----- -0.485 RESID 92 (P): ----- 0.094 1.256 1.131 1.375 ----- RESID 93 (F): -3.925 0.364 -1.124 3.652 0.449 0.387 RESID 94 (S): -1.986 0.139 -0.266 0.323 2.335 -0.123 RESID 95 (V): -13.476 0.780 0.800 -0.087 2.190 1.062 RESID 96 (S): -1.187 0.313 -1.331 -0.420 2.609 1.310 RESID 97 (S): -9.188 0.477 0.201 0.332 2.733 -0.194 RESID 98 (R): -1.989 0.193 -1.255 1.603 4.230 0.193 RESID 99 (T): -2.299 0.502 -0.099 0.713 2.599 0.224 RESID 100 (I): -17.532 0.118 -0.848 1.335 4.140 0.963 RESID 101 (S): -2.549 -0.217 -1.276 -0.176 1.798 0.317 RESID 102 (A): -4.566 -0.032 -8.605 0.802 0.956 -0.102 RESID 103 (S): -2.973 0.032 0.209 0.744 0.926 -0.119 RESID 104 (E): 0.416 0.346 0.662 -0.138 2.442 0.038 RESID 105 (A): -0.970 -0.170 -9.760 2.590 0.860 -0.115 RESID 106 (G): 16.733 ----- 1.004 1.789 ----- 0.244 RESID 107 (N): -0.486 -0.043 0.485 1.000 -1.104 0.183 RESID 108 (Y): -3.120 0.077 -1.252 -0.461 3.755 -0.717 RESID 109 (N): -5.145 0.002 -0.886 -0.308 2.025 -0.408 RESID 110 (Y): -2.447 0.290 0.251 3.037 0.729 0.570 RESID 111 (I): 5.641 -0.319 0.941 1.983 1.093 0.954 RESID 112 (H): -17.636 -0.081 -0.778 1.838 -1.664 -0.103 DATA CS_STAT_INFO N RMS: 6.742 ppm Count: 103 Average Difference: 0.487 +/- 6.757 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 124 Average Difference: 0.002 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 2.653 ppm Count: 103 Average Difference: 0.769 +/- 2.552 ppm DATA CS_STAT_INFO CA RMS: 1.549 ppm Count: 110 Average Difference: -0.934 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.882 ppm Count: 94 Average Difference: -1.145 +/- 1.501 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 103 Average Difference: -0.014 +/- 0.738 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.794 -0.284 RESID 3 (S): C 174.460 174.460 172.999 1.461 RESID 3 (S): CA 59.400 59.400 57.904 1.496 RESID 3 (S): CB 64.820 64.820 64.398 0.422 RESID 4 (I): N 121.890 121.890 123.877 -1.987 RESID 4 (I): HA 4.210 4.210 4.438 -0.228 RESID 4 (I): C 176.040 176.040 175.626 0.414 RESID 4 (I): CA 62.180 62.180 61.764 0.416 RESID 4 (I): CB 39.930 39.930 38.198 1.732 RESID 4 (I): H 8.180 8.180 8.573 -0.393 RESID 5 (S): N 119.230 119.230 121.833 -2.603 RESID 5 (S): C 174.290 174.290 174.008 0.282 RESID 5 (S): CA 59.140 59.140 58.933 0.207 RESID 5 (S): CB 64.930 64.930 64.776 0.154 RESID 5 (S): H 8.270 8.270 9.085 -0.815 RESID 6 (H): HA 4.650 4.650 4.838 -0.188 RESID 6 (H): CA 57.240 57.240 56.698 0.542 RESID 6 (H): CB 31.150 31.150 30.604 0.546 RESID 7 (S): N 117.260 117.260 121.009 -3.749 RESID 7 (S): HA 4.430 4.430 4.514 -0.084 RESID 7 (S): C 174.890 174.890 175.069 -0.179 RESID 7 (S): CA 59.750 59.750 58.526 1.224 RESID 7 (S): CB 64.890 64.890 64.131 0.759 RESID 7 (S): H 8.360 8.360 8.475 -0.115 RESID 8 (G): N 110.140 110.140 107.975 2.165 RESID 8 (G): C 173.340 173.340 172.454 0.886 RESID 8 (G): CA 45.920 45.920 44.741 1.179 RESID 8 (G): H 8.500 8.500 8.173 0.327 RESID 9 (N): N 118.840 118.840 116.290 2.550 RESID 9 (N): HA 3.430 3.430 5.060 -1.630 RESID 9 (N): C 175.460 175.460 175.716 -0.256 RESID 9 (N): CA 53.400 53.400 51.064 2.336 RESID 9 (N): CB 38.780 38.780 40.422 -1.641 RESID 9 (N): H 8.280 8.280 7.748 0.532 RESID 10 (L): N 125.560 125.560 125.413 0.147 RESID 10 (L): HA 4.250 4.250 4.077 0.173 RESID 10 (L): C 177.320 177.320 177.140 0.180 RESID 10 (L): CA 55.080 55.080 55.970 -0.890 RESID 10 (L): CB 42.110 42.110 42.090 0.020 RESID 10 (L): H 6.850 6.850 8.251 -1.401 RESID 11 (Y): N 120.920 120.920 117.678 3.242 RESID 11 (Y): HA 4.350 4.350 4.595 -0.245 RESID 11 (Y): C 174.800 174.800 177.289 -2.489 RESID 11 (Y): CA 60.200 60.200 58.117 2.083 RESID 11 (Y): CB 38.520 38.520 40.090 -1.570 RESID 11 (Y): H 7.680 7.680 7.608 0.072 RESID 12 (T): N 118.320 118.320 116.057 2.263 RESID 12 (T): HA 3.680 3.680 4.035 -0.355 RESID 12 (T): C 173.180 173.180 173.351 -0.171 RESID 12 (T): CA 65.310 65.310 64.906 0.404 RESID 12 (T): CB 70.080 70.080 69.059 1.021 RESID 12 (T): H 8.320 8.320 8.396 -0.076 RESID 13 (A): N 111.540 111.540 121.264 -9.724 RESID 13 (A): HA 3.690 3.690 3.212 0.478 RESID 13 (A): CA 53.700 53.700 51.574 2.126 RESID 13 (A): H 8.150 8.150 7.360 0.790 RESID 14 (G): N 109.410 109.410 107.744 1.666 RESID 14 (G): C 173.310 173.310 174.243 -0.933 RESID 14 (G): CA 44.150 44.150 44.833 -0.682 RESID 14 (G): H 4.990 4.990 6.308 -1.318 RESID 15 (Q): N 115.720 115.720 117.135 -1.415 RESID 15 (Q): HA 4.410 4.410 4.380 0.030 RESID 15 (Q): C 176.310 176.310 177.177 -0.867 RESID 15 (Q): CA 55.570 55.570 55.313 0.257 RESID 15 (Q): CB 31.180 31.180 30.106 1.074 RESID 15 (Q): H 7.170 7.170 7.818 -0.648 RESID 16 (C): N 118.020 118.020 117.425 0.595 RESID 16 (C): HA 4.590 4.590 4.623 -0.033 RESID 16 (C): C 176.730 176.730 177.158 -0.428 RESID 16 (C): CA 61.050 61.050 61.751 -0.701 RESID 16 (C): CB 28.600 28.600 28.160 0.440 RESID 16 (C): H 9.300 9.300 9.078 0.222 RESID 17 (T): N 113.910 113.910 113.092 0.818 RESID 17 (T): HA 3.180 3.180 4.265 -1.085 RESID 17 (T): C 174.260 174.260 176.158 -1.898 RESID 17 (T): CA 62.800 62.800 65.231 -2.431 RESID 17 (T): CB 69.000 69.000 68.304 0.696 RESID 17 (T): H 7.300 7.300 8.412 -1.112 RESID 18 (W): N 123.650 123.650 124.751 -1.101 RESID 18 (W): HA 4.380 4.380 4.567 -0.187 RESID 18 (W): C 177.910 177.910 177.453 0.457 RESID 18 (W): CA 61.600 61.600 61.444 0.156 RESID 18 (W): CB 31.320 31.320 29.571 1.749 RESID 18 (W): H 6.640 6.640 7.568 -0.928 RESID 19 (Y): N 115.660 115.660 119.778 -4.118 RESID 19 (Y): HA 4.120 4.120 4.237 -0.117 RESID 19 (Y): C 177.170 177.170 177.638 -0.468 RESID 19 (Y): CA 61.370 61.370 61.894 -0.524 RESID 19 (Y): CB 42.110 42.110 38.462 3.648 RESID 19 (Y): H 7.680 7.680 8.834 -1.154 RESID 20 (V): N 116.740 116.740 119.775 -3.035 RESID 20 (V): HA 3.030 3.030 3.421 -0.391 RESID 20 (V): C 176.410 176.410 177.908 -1.498 RESID 20 (V): CA 68.360 68.360 67.136 1.224 RESID 20 (V): CB 32.210 32.210 31.896 0.314 RESID 20 (V): H 7.450 7.450 7.768 -0.318 RESID 21 (Y): N 118.550 118.550 121.207 -2.657 RESID 21 (Y): HA 3.560 3.560 4.234 -0.674 RESID 21 (Y): C 176.490 176.490 177.196 -0.706 RESID 21 (Y): CA 63.990 63.990 61.070 2.920 RESID 21 (Y): CB 38.970 38.970 38.422 0.548 RESID 21 (Y): H 8.370 8.370 8.403 -0.033 RESID 22 (D): N 115.760 115.760 118.011 -2.251 RESID 22 (D): HA 4.260 4.260 3.969 0.291 RESID 22 (D): C 169.690 169.690 178.800 -9.110 RESID 22 (D): CA 58.010 58.010 57.230 0.780 RESID 22 (D): CB 41.770 41.770 40.490 1.280 RESID 22 (D): H 6.880 6.880 8.002 -1.122 RESID 23 (K): N 121.790 121.790 119.419 2.371 RESID 23 (K): HA 3.610 3.610 3.770 -0.160 RESID 23 (K): C 178.360 178.360 178.363 -0.003 RESID 23 (K): CA 57.990 57.990 58.093 -0.103 RESID 23 (K): CB 31.350 31.350 31.477 -0.127 RESID 23 (K): H 7.820 7.820 7.582 0.238 RESID 24 (V): N 108.790 108.790 112.282 -3.492 RESID 24 (V): HA 4.390 4.390 4.126 0.264 RESID 24 (V): C 176.840 176.840 176.285 0.555 RESID 24 (V): CA 61.430 61.430 61.989 -0.559 RESID 24 (V): CB 31.690 31.690 31.540 0.150 RESID 24 (V): H 7.590 7.590 7.444 0.146 RESID 25 (G): N 110.620 110.620 108.315 2.305 RESID 25 (G): C 175.510 175.510 175.086 0.424 RESID 25 (G): CA 47.110 47.110 45.011 2.099 RESID 25 (G): H 7.680 7.680 7.463 0.217 RESID 26 (G): N 122.410 122.410 107.193 15.217 RESID 26 (G): C 174.470 174.470 174.632 -0.162 RESID 26 (G): CA 46.440 46.440 44.697 1.744 RESID 26 (G): H 7.870 7.870 7.822 0.048 RESID 27 (E): N 116.720 116.720 118.997 -2.277 RESID 27 (E): HA 4.150 4.150 4.157 -0.007 RESID 27 (E): C 175.810 175.810 175.838 -0.028 RESID 27 (E): CA 58.110 58.110 57.496 0.614 RESID 27 (E): CB 30.500 30.500 30.260 0.240 RESID 27 (E): H 6.650 6.650 7.794 -1.144 RESID 28 (I): N 125.210 125.210 117.826 7.384 RESID 28 (I): HA 4.040 4.040 4.238 -0.198 RESID 28 (I): CA 60.160 60.160 60.461 -0.301 RESID 28 (I): CB 40.940 40.940 38.651 2.289 RESID 28 (I): H 6.330 6.330 7.321 -0.991 RESID 29 (G): C 174.050 174.050 174.017 0.033 RESID 29 (G): CA 46.190 46.190 45.244 0.946 RESID 30 (S): N 115.530 115.530 114.878 0.652 RESID 30 (S): HA 4.140 4.140 4.024 0.116 RESID 30 (S): C 174.000 174.000 173.907 0.093 RESID 30 (S): CA 60.180 60.180 58.489 1.691 RESID 30 (S): CB 65.150 65.150 62.081 3.069 RESID 30 (S): H 8.540 8.540 8.462 0.078 RESID 31 (T): N 124.440 124.440 115.042 9.398 RESID 31 (T): HA 4.460 4.460 4.317 0.143 RESID 31 (T): C 175.390 175.390 174.150 1.240 RESID 31 (T): CA 61.350 61.350 62.602 -1.252 RESID 31 (T): CB 69.190 69.190 69.121 0.069 RESID 31 (T): H 7.070 7.070 7.799 -0.729 RESID 32 (W): N 121.120 121.120 122.726 -1.606 RESID 32 (W): HA 4.470 4.470 4.394 0.076 RESID 32 (W): C 175.720 175.720 176.899 -1.179 RESID 32 (W): CA 57.500 57.500 56.710 0.790 RESID 32 (W): CB 28.670 28.670 28.656 0.014 RESID 32 (W): H 7.750 7.750 6.987 0.763 RESID 33 (G): N 125.330 125.330 109.534 15.796 RESID 33 (G): C 175.520 175.520 173.412 2.108 RESID 33 (G): CA 46.390 46.390 45.705 0.685 RESID 33 (G): H 8.580 8.580 8.199 0.381 RESID 34 (N): N 118.870 118.870 120.506 -1.636 RESID 34 (N): HA 4.720 4.720 5.198 -0.478 RESID 34 (N): C 175.710 175.710 176.370 -0.660 RESID 34 (N): CA 54.630 54.630 51.402 3.228 RESID 34 (N): CB 40.050 40.050 40.863 -0.813 RESID 34 (N): H 8.780 8.780 8.196 0.584 RESID 35 (A): N 121.960 121.960 123.600 -1.640 RESID 35 (A): HA 2.920 2.920 3.367 -0.447 RESID 35 (A): C 169.710 169.710 178.800 -9.090 RESID 35 (A): CA 55.950 55.950 55.263 0.687 RESID 35 (A): CB 20.460 20.460 18.596 1.863 RESID 35 (A): H 8.750 8.750 9.040 -0.290 RESID 36 (N): N 114.940 114.940 115.473 -0.533 RESID 36 (N): HA 4.170 4.170 4.645 -0.475 RESID 36 (N): C 175.200 175.200 175.694 -0.494 RESID 36 (N): CA 55.930 55.930 54.273 1.657 RESID 36 (N): CB 36.690 36.690 38.363 -1.673 RESID 36 (N): H 8.410 8.410 8.262 0.148 RESID 37 (N): N 120.180 120.180 117.694 2.486 RESID 37 (N): HA 5.060 5.060 5.030 0.030 RESID 37 (N): C 176.530 176.530 175.325 1.205 RESID 37 (N): CA 54.250 54.250 52.197 2.053 RESID 37 (N): CB 41.720 41.720 39.159 2.561 RESID 37 (N): H 8.850 8.850 8.109 0.741 RESID 38 (W): N 118.410 118.410 123.431 -5.021 RESID 38 (W): HA 4.190 4.190 4.299 -0.109 RESID 38 (W): C 177.390 177.390 178.064 -0.674 RESID 38 (W): CA 63.450 63.450 62.689 0.761 RESID 38 (W): CB 29.680 29.680 28.813 0.867 RESID 38 (W): H 8.240 8.240 7.920 0.320 RESID 39 (A): N 118.400 118.400 120.872 -2.472 RESID 39 (A): HA 3.770 3.770 3.954 -0.184 RESID 39 (A): C 178.580 178.580 179.642 -1.062 RESID 39 (A): CA 56.760 56.760 55.710 1.050 RESID 39 (A): CB 18.020 18.020 17.412 0.608 RESID 39 (A): H 7.150 7.150 8.879 -1.729 RESID 40 (A): N 121.830 121.830 121.370 0.460 RESID 40 (A): HA 3.990 3.990 4.112 -0.122 RESID 40 (A): C 171.320 171.320 179.514 -8.194 RESID 40 (A): CA 55.610 55.610 54.339 1.271 RESID 40 (A): CB 18.840 18.840 18.196 0.644 RESID 40 (A): H 8.060 8.060 7.949 0.111 RESID 41 (A): N 122.200 122.200 120.180 2.020 RESID 41 (A): HA 3.630 3.630 3.974 -0.344 RESID 41 (A): C 170.110 170.110 179.087 -8.977 RESID 41 (A): CA 55.240 55.240 54.444 0.796 RESID 41 (A): CB 18.020 18.020 18.857 -0.837 RESID 41 (A): H 8.250 8.250 7.932 0.318 RESID 42 (A): N 119.600 119.600 120.936 -1.336 RESID 42 (A): HA 3.270 3.270 3.258 0.012 RESID 42 (A): C 170.160 170.160 179.574 -9.414 RESID 42 (A): CA 55.480 55.480 54.580 0.900 RESID 42 (A): CB 19.890 19.890 18.085 1.805 RESID 42 (A): H 7.710 7.710 8.585 -0.875 RESID 43 (Q): N 118.750 118.750 117.608 1.142 RESID 43 (Q): HA 4.340 4.340 4.002 0.338 RESID 43 (Q): C 170.980 170.980 178.637 -7.657 RESID 43 (Q): CA 60.200 60.200 57.992 2.208 RESID 43 (Q): CB 29.710 29.710 28.802 0.907 RESID 43 (Q): H 7.880 7.880 7.898 -0.018 RESID 44 (G): N 125.760 125.760 105.774 19.986 RESID 44 (G): C 174.300 174.300 174.551 -0.251 RESID 44 (G): CA 47.660 47.660 45.831 1.829 RESID 44 (G): H 8.010 8.010 7.567 0.443 RESID 45 (A): N 121.480 121.480 121.957 -0.477 RESID 45 (A): HA 4.620 4.620 4.260 0.360 RESID 45 (A): C 177.190 177.190 177.377 -0.187 RESID 45 (A): CA 52.680 52.680 51.557 1.123 RESID 45 (A): CB 20.560 20.560 19.137 1.423 RESID 45 (A): H 7.540 7.540 7.163 0.377 RESID 46 (G): N 123.690 123.690 106.837 16.853 RESID 46 (G): C 174.980 174.980 174.287 0.693 RESID 46 (G): CA 46.540 46.540 44.773 1.767 RESID 46 (G): H 7.680 7.680 7.393 0.287 RESID 47 (F): N 119.960 119.960 119.473 0.487 RESID 47 (F): HA 4.620 4.620 4.408 0.212 RESID 47 (F): C 176.120 176.120 176.523 -0.403 RESID 47 (F): CA 59.000 59.000 55.246 3.754 RESID 47 (F): CB 40.350 40.350 39.394 0.956 RESID 47 (F): H 8.280 8.280 7.699 0.581 RESID 48 (T): N 120.680 120.680 119.411 1.269 RESID 48 (T): HA 4.190 4.190 4.434 -0.244 RESID 48 (T): C 173.000 173.000 172.852 0.148 RESID 48 (T): CA 65.150 65.150 62.106 3.044 RESID 48 (T): CB 70.530 70.530 68.501 2.029 RESID 48 (T): H 9.260 9.260 8.812 0.448 RESID 49 (V): N 111.320 111.320 127.360 -16.040 RESID 49 (V): HA 5.380 5.380 4.815 0.565 RESID 49 (V): C 175.570 175.570 175.185 0.385 RESID 49 (V): CA 61.510 61.510 61.092 0.418 RESID 49 (V): CB 34.960 34.960 33.098 1.862 RESID 49 (V): H 8.560 8.560 8.542 0.018 RESID 50 (N): N 125.000 125.000 122.857 2.143 RESID 50 (N): HA 4.800 4.800 5.065 -0.265 RESID 50 (N): C 174.270 174.270 174.545 -0.275 RESID 50 (N): CA 53.430 53.430 52.877 0.553 RESID 50 (N): CB 39.100 39.100 40.867 -1.767 RESID 50 (N): H 9.010 9.010 8.606 0.404 RESID 51 (H): N 114.650 114.650 117.489 -2.839 RESID 51 (H): HA 5.760 5.760 4.441 1.319 RESID 51 (H): C 174.060 174.060 172.937 1.123 RESID 51 (H): CA 56.360 56.360 56.756 -0.396 RESID 51 (H): CB 29.980 29.980 26.831 3.149 RESID 51 (H): H 8.550 8.550 8.163 0.387 RESID 52 (T): N 119.910 119.910 115.786 4.124 RESID 52 (T): HA 4.600 4.600 4.496 0.104 RESID 52 (T): CA 60.140 60.140 59.354 0.786 RESID 52 (T): CB 71.890 71.890 70.680 1.210 RESID 52 (T): H 8.500 8.500 7.580 0.920 RESID 53 (P): HA 2.920 2.920 4.356 -1.436 RESID 53 (P): C 175.410 175.410 175.814 -0.404 RESID 53 (P): CA 62.460 62.460 62.931 -0.471 RESID 53 (P): CB 33.410 33.410 32.085 1.325 RESID 54 (S): N 108.990 108.990 114.850 -5.860 RESID 54 (S): HA 4.300 4.300 4.540 -0.239 RESID 54 (S): C 172.380 172.380 172.886 -0.506 RESID 54 (S): CA 58.270 58.270 57.375 0.895 RESID 54 (S): CB 66.620 66.620 66.547 0.073 RESID 54 (S): H 6.000 6.000 8.074 -2.074 RESID 55 (K): N 124.470 124.470 122.701 1.769 RESID 55 (K): HA 3.500 3.500 3.839 -0.339 RESID 55 (K): C 177.150 177.150 177.521 -0.371 RESID 55 (K): CA 59.850 59.850 57.668 2.182 RESID 55 (K): CB 33.010 33.010 31.992 1.018 RESID 55 (K): H 8.860 8.860 8.627 0.233 RESID 56 (G): N 116.710 116.710 114.211 2.499 RESID 56 (G): C 173.430 173.430 173.535 -0.105 RESID 56 (G): CA 45.600 45.600 44.886 0.714 RESID 56 (G): H 8.950 8.950 8.806 0.144 RESID 57 (A): N 118.940 118.940 121.967 -3.027 RESID 57 (A): HA 4.630 4.630 4.866 -0.236 RESID 57 (A): C 174.570 174.570 175.500 -0.930 RESID 57 (A): CA 51.840 51.840 50.425 1.415 RESID 57 (A): CB 20.960 20.960 21.601 -0.641 RESID 57 (A): H 7.420 7.420 7.765 -0.345 RESID 58 (I): N 117.340 117.340 116.567 0.773 RESID 58 (I): HA 4.720 4.720 4.833 -0.113 RESID 58 (I): C 176.920 176.920 174.703 2.217 RESID 58 (I): CA 60.910 60.910 60.471 0.439 RESID 58 (I): CB 41.820 41.820 42.568 -0.748 RESID 58 (I): H 8.350 8.350 8.460 -0.110 RESID 59 (L): N 112.330 112.330 123.917 -11.587 RESID 59 (L): HA 4.220 4.220 4.992 -0.772 RESID 59 (L): C 174.530 174.530 175.273 -0.743 RESID 59 (L): CA 56.430 56.430 53.938 2.492 RESID 59 (L): CB 44.160 44.160 44.856 -0.696 RESID 59 (L): H 8.430 8.430 8.925 -0.495 RESID 60 (Q): N 111.170 111.170 122.346 -11.176 RESID 60 (Q): HA 4.970 4.970 5.243 -0.273 RESID 60 (Q): C 172.980 172.980 173.751 -0.771 RESID 60 (Q): CA 56.720 56.720 54.696 2.024 RESID 60 (Q): CB 30.950 30.950 31.686 -0.736 RESID 60 (Q): H 9.490 9.490 8.277 1.213 RESID 61 (S): N 118.550 118.550 121.474 -2.924 RESID 61 (S): HA 4.940 4.940 4.561 0.379 RESID 61 (S): C 174.370 174.370 173.048 1.322 RESID 61 (S): CA 56.570 56.570 56.779 -0.209 RESID 61 (S): CB 67.130 67.130 64.180 2.950 RESID 61 (S): H 8.800 8.800 8.813 -0.013 RESID 62 (S): N 120.910 120.910 123.980 -3.070 RESID 62 (S): HA 4.540 4.540 4.531 0.009 RESID 62 (S): C 173.560 173.560 174.423 -0.863 RESID 62 (S): CA 59.270 59.270 58.913 0.358 RESID 62 (S): CB 64.390 64.390 61.859 2.531 RESID 62 (S): H 8.900 8.900 8.869 0.031 RESID 63 (E): N 121.810 121.810 125.320 -3.510 RESID 63 (E): HA 4.220 4.220 4.603 -0.383 RESID 63 (E): C 176.030 176.030 175.822 0.208 RESID 63 (E): CA 57.840 57.840 55.879 1.962 RESID 63 (E): CB 32.170 32.170 30.182 1.988 RESID 63 (E): H 8.040 8.040 8.378 -0.338 RESID 64 (G): N 125.900 125.900 109.875 16.025 RESID 64 (G): CA 45.490 45.490 45.265 0.225 RESID 64 (G): H 8.200 8.200 7.496 0.704 RESID 65 (P): HA 4.040 4.040 4.237 -0.197 RESID 65 (P): C 177.870 177.870 176.235 1.635 RESID 65 (P): CA 65.610 65.610 64.216 1.394 RESID 65 (P): CB 32.160 32.160 31.830 0.330 RESID 66 (F): N 112.970 112.970 115.349 -2.379 RESID 66 (F): HA 4.920 4.920 4.603 0.317 RESID 66 (F): C 176.190 176.190 175.495 0.695 RESID 66 (F): CA 57.420 57.420 58.746 -1.326 RESID 66 (F): CB 42.360 42.360 40.456 1.904 RESID 66 (F): H 8.490 8.490 7.816 0.674 RESID 67 (G): N 124.370 124.370 104.503 19.867 RESID 67 (G): C 172.480 172.480 173.653 -1.173 RESID 67 (G): CA 46.860 46.860 44.592 2.268 RESID 67 (G): H 6.940 6.940 7.799 -0.859 RESID 68 (H): N 117.820 117.820 120.823 -3.003 RESID 68 (H): HA 5.020 5.020 4.938 0.082 RESID 68 (H): C 173.790 173.790 174.183 -0.393 RESID 68 (H): CA 58.230 58.230 55.530 2.700 RESID 68 (H): CB 36.120 36.120 30.904 5.216 RESID 68 (H): H 8.590 8.590 8.326 0.264 RESID 69 (V): N 116.830 116.830 120.841 -4.011 RESID 69 (V): HA 5.320 5.320 4.647 0.673 RESID 69 (V): C 173.060 173.060 173.763 -0.703 RESID 69 (V): CA 58.940 58.940 59.388 -0.448 RESID 69 (V): CB 37.700 37.700 32.317 5.383 RESID 69 (V): H 6.040 6.040 8.010 -1.970 RESID 70 (A): N 120.820 120.820 128.911 -8.091 RESID 70 (A): HA 4.510 4.510 4.636 -0.126 RESID 70 (A): C 173.870 173.870 176.025 -2.155 RESID 70 (A): CA 51.560 51.560 50.160 1.400 RESID 70 (A): CB 26.390 26.390 21.605 4.785 RESID 70 (A): H 8.890 8.890 8.023 0.867 RESID 71 (Y): N 121.640 121.640 127.685 -6.045 RESID 71 (Y): HA 4.890 4.890 4.607 0.283 RESID 71 (Y): C 174.620 174.620 174.316 0.304 RESID 71 (Y): CA 58.140 58.140 57.501 0.639 RESID 71 (Y): CB 42.850 42.850 38.935 3.915 RESID 71 (Y): H 9.310 9.310 8.634 0.676 RESID 72 (V): N 126.010 126.010 128.583 -2.573 RESID 72 (V): HA 3.880 3.880 3.885 -0.005 RESID 72 (V): C 174.250 174.250 175.841 -1.591 RESID 72 (V): CA 64.970 64.970 62.867 2.103 RESID 72 (V): CB 31.470 31.470 30.688 0.782 RESID 72 (V): H 8.230 8.230 8.839 -0.609 RESID 73 (E): N 112.690 112.690 129.481 -16.791 RESID 73 (E): HA 4.250 4.250 3.874 0.376 RESID 73 (E): C 178.020 178.020 176.244 1.776 RESID 73 (E): CA 58.400 58.400 58.361 0.039 RESID 73 (E): CB 31.050 31.050 30.253 0.797 RESID 73 (E): H 8.820 8.820 8.447 0.373 RESID 74 (S): N 125.880 125.880 109.183 16.697 RESID 74 (S): HA 4.330 4.330 4.485 -0.155 RESID 74 (S): C 172.030 172.030 171.517 0.513 RESID 74 (S): CA 59.220 59.220 57.720 1.500 RESID 74 (S): CB 65.620 65.620 64.591 1.029 RESID 74 (S): H 7.900 7.900 7.582 0.318 RESID 75 (V): N 122.760 122.760 120.510 2.250 RESID 75 (V): HA 4.320 4.320 4.041 0.279 RESID 75 (V): C 176.270 176.270 175.031 1.239 RESID 75 (V): CA 63.380 63.380 61.252 2.128 RESID 75 (V): CB 32.750 32.750 33.116 -0.366 RESID 75 (V): H 8.400 8.400 8.388 0.012 RESID 76 (N): N 125.270 125.270 124.783 0.487 RESID 76 (N): HA 4.790 4.790 4.881 -0.091 RESID 76 (N): CA 54.260 54.260 52.407 1.853 RESID 76 (N): CB 39.960 39.960 39.535 0.425 RESID 76 (N): H 9.080 9.080 8.842 0.238 RESID 77 (S): HA 4.130 4.130 4.239 -0.109 RESID 77 (S): C 174.410 174.410 174.698 -0.288 RESID 77 (S): CA 62.670 62.670 60.664 2.006 RESID 77 (S): CB 63.600 63.600 63.206 0.394 RESID 78 (D): N 118.590 118.590 119.999 -1.409 RESID 78 (D): HA 4.580 4.580 4.533 0.047 RESID 78 (D): C 176.790 176.790 177.031 -0.241 RESID 78 (D): CA 53.960 53.960 54.348 -0.388 RESID 78 (D): CB 40.880 40.880 40.704 0.176 RESID 78 (D): H 7.980 7.980 8.063 -0.083 RESID 79 (G): N 109.220 109.220 107.225 1.995 RESID 79 (G): C 173.470 173.470 174.133 -0.663 RESID 79 (G): CA 46.050 46.050 44.571 1.479 RESID 79 (G): H 8.180 8.180 7.593 0.587 RESID 80 (S): N 114.200 114.200 119.051 -4.851 RESID 80 (S): HA 4.350 4.350 4.846 -0.496 RESID 80 (S): C 172.630 172.630 173.914 -1.284 RESID 80 (S): CA 59.580 59.580 59.558 0.022 RESID 80 (S): CB 65.710 65.710 64.362 1.348 RESID 80 (S): H 7.930 7.930 8.257 -0.327 RESID 81 (V): N 118.060 118.060 116.696 1.364 RESID 81 (V): HA 4.690 4.690 4.576 0.114 RESID 81 (V): C 175.220 175.220 175.177 0.043 RESID 81 (V): CA 61.980 61.980 59.830 2.151 RESID 81 (V): CB 36.810 36.810 33.457 3.353 RESID 81 (V): H 8.820 8.820 8.651 0.169 RESID 82 (T): N 125.170 125.170 122.507 2.663 RESID 82 (T): HA 5.190 5.190 4.638 0.552 RESID 82 (T): C 174.150 174.150 173.985 0.165 RESID 82 (T): CA 63.440 63.440 62.875 0.565 RESID 82 (T): CB 70.520 70.520 68.869 1.651 RESID 82 (T): H 9.020 9.020 8.549 0.471 RESID 83 (I): N 120.970 120.970 122.884 -1.914 RESID 83 (I): HA 5.640 5.640 5.105 0.535 RESID 83 (I): C 175.030 175.030 174.030 1.000 RESID 83 (I): CA 59.440 59.440 58.765 0.675 RESID 83 (I): CB 42.170 42.170 42.277 -0.107 RESID 83 (I): H 9.280 9.280 8.071 1.209 RESID 84 (S): N 115.430 115.430 116.876 -1.446 RESID 84 (S): HA 5.590 5.590 5.312 0.278 RESID 84 (S): C 173.130 173.130 174.176 -1.046 RESID 84 (S): CA 58.050 58.050 56.853 1.197 RESID 84 (S): CB 67.140 67.140 65.900 1.240 RESID 84 (S): H 9.600 9.600 8.978 0.622 RESID 85 (E): N 117.660 117.660 123.809 -6.149 RESID 85 (E): HA 5.180 5.180 4.998 0.182 RESID 85 (E): C 171.780 171.780 174.997 -3.217 RESID 85 (E): CA 54.880 54.880 54.482 0.398 RESID 85 (E): CB 33.540 33.540 31.109 2.431 RESID 85 (E): H 8.800 8.800 8.676 0.124 RESID 86 (M): N 118.950 118.950 127.422 -8.472 RESID 86 (M): HA 5.250 5.250 4.154 1.096 RESID 86 (M): C 175.010 175.010 176.581 -1.571 RESID 86 (M): CA 53.880 53.880 57.267 -3.387 RESID 86 (M): CB 38.240 38.240 32.870 5.370 RESID 86 (M): H 8.490 8.490 8.705 -0.215 RESID 87 (N): N 116.670 116.670 124.923 -8.253 RESID 87 (N): HA 4.190 4.190 4.304 -0.114 RESID 87 (N): C 174.810 174.810 176.004 -1.194 RESID 87 (N): CA 54.520 54.520 56.577 -2.057 RESID 87 (N): CB 39.330 39.330 37.382 1.948 RESID 87 (N): H 8.250 8.250 9.095 -0.845 RESID 88 (Y): N 119.600 119.600 117.153 2.447 RESID 88 (Y): HA 4.290 4.290 3.925 0.365 RESID 88 (Y): C 175.620 175.620 173.812 1.808 RESID 88 (Y): CA 60.720 60.720 61.005 -0.284 RESID 88 (Y): CB 41.430 41.430 37.788 3.642 RESID 88 (Y): H 8.940 8.940 8.561 0.379 RESID 89 (S): N 113.120 113.120 115.097 -1.977 RESID 89 (S): HA 4.320 4.320 4.139 0.181 RESID 89 (S): C 174.860 174.860 174.309 0.551 RESID 89 (S): CA 58.690 58.690 58.010 0.680 RESID 89 (S): CB 65.140 65.140 63.129 2.011 RESID 89 (S): H 8.060 8.060 8.032 0.028 RESID 90 (G): N 110.450 110.450 115.529 -5.079 RESID 90 (G): C 174.680 174.680 173.462 1.218 RESID 90 (G): CA 45.950 45.950 45.428 0.522 RESID 90 (G): H 8.180 8.180 8.017 0.163 RESID 91 (G): N 108.710 108.710 112.020 -3.310 RESID 91 (G): CA 45.880 45.880 43.179 2.701 RESID 91 (G): H 8.330 8.330 8.474 -0.144 RESID 92 (P): HA 4.040 4.040 4.680 -0.640 RESID 92 (P): C 177.930 177.930 176.541 1.389 RESID 92 (P): CA 64.710 64.710 63.167 1.543 RESID 92 (P): CB 32.690 32.690 32.028 0.662 RESID 93 (F): N 113.220 113.220 118.011 -4.791 RESID 93 (F): HA 4.480 4.480 4.103 0.377 RESID 93 (F): C 174.490 174.490 175.790 -1.300 RESID 93 (F): CA 62.890 62.890 59.092 3.798 RESID 93 (F): CB 37.410 37.410 36.825 0.584 RESID 93 (F): H 8.350 8.350 7.902 0.448 RESID 94 (S): N 115.680 115.680 117.028 -1.348 RESID 94 (S): HA 4.620 4.620 4.414 0.206 RESID 94 (S): C 174.290 174.290 175.322 -1.032 RESID 94 (S): CA 59.150 59.150 58.557 0.593 RESID 94 (S): CB 64.690 64.690 62.646 2.044 RESID 94 (S): H 7.980 7.980 7.946 0.034 RESID 95 (V): N 112.520 112.520 126.120 -13.600 RESID 95 (V): HA 4.830 4.830 3.794 1.036 RESID 95 (V): C 175.770 175.770 174.565 1.205 RESID 95 (V): CA 62.520 62.520 61.669 0.851 RESID 95 (V): CB 34.010 34.010 31.395 2.615 RESID 95 (V): H 8.840 8.840 8.024 0.816 RESID 96 (S): N 122.260 122.260 124.464 -2.204 RESID 96 (S): HA 4.810 4.810 4.405 0.405 RESID 96 (S): C 172.250 172.250 173.721 -1.471 RESID 96 (S): CA 58.080 58.080 58.615 -0.535 RESID 96 (S): CB 66.590 66.590 63.539 3.051 RESID 96 (S): H 9.190 9.190 8.627 0.563 RESID 97 (S): N 112.810 112.810 124.074 -11.264 RESID 97 (S): HA 5.620 5.620 4.826 0.794 RESID 97 (S): C 174.130 174.130 174.411 -0.281 RESID 97 (S): CA 57.260 57.260 58.188 -0.928 RESID 97 (S): CB 66.740 66.740 63.346 3.394 RESID 97 (S): H 8.290 8.290 8.568 -0.278 RESID 98 (R): N 122.640 122.640 127.398 -4.758 RESID 98 (R): HA 4.650 4.650 4.721 -0.071 RESID 98 (R): C 174.030 174.030 174.765 -0.735 RESID 98 (R): CA 56.640 56.640 53.647 2.993 RESID 98 (R): CB 36.240 36.240 33.934 2.306 RESID 98 (R): H 8.380 8.380 8.024 0.356 RESID 99 (T): N 118.220 118.220 116.522 1.698 RESID 99 (T): HA 5.280 5.280 5.097 0.183 RESID 99 (T): C 173.930 173.930 173.432 0.498 RESID 99 (T): CA 62.820 62.820 61.555 1.265 RESID 99 (T): CB 71.360 71.360 70.578 0.782 RESID 99 (T): H 8.650 8.650 8.318 0.332 RESID 100 (I): N 112.130 112.130 126.993 -14.863 RESID 100 (I): HA 4.290 4.290 4.377 -0.087 RESID 100 (I): C 175.190 175.190 175.583 -0.393 RESID 100 (I): CA 60.340 60.340 58.180 2.160 RESID 100 (I): CB 40.390 40.390 38.162 2.228 RESID 100 (I): H 9.560 9.560 8.447 1.113 RESID 101 (S): N 121.940 121.940 122.520 -0.580 RESID 101 (S): HA 4.120 4.120 4.428 -0.308 RESID 101 (S): C 174.230 174.230 175.685 -1.455 RESID 101 (S): CA 59.450 59.450 57.783 1.667 RESID 101 (S): CB 65.410 65.410 63.926 1.484 RESID 101 (S): H 8.860 8.860 8.767 0.093 RESID 102 (A): N 123.870 123.870 127.356 -3.486 RESID 102 (A): HA 3.910 3.910 3.859 0.051 RESID 102 (A): C 170.440 170.440 179.122 -8.682 RESID 102 (A): CA 56.360 56.360 55.352 1.008 RESID 102 (A): CB 19.430 19.430 18.228 1.202 RESID 102 (A): H 8.860 8.860 9.015 -0.155 RESID 103 (S): N 109.980 109.980 113.443 -3.463 RESID 103 (S): HA 4.200 4.200 4.081 0.119 RESID 103 (S): C 176.050 176.050 176.492 -0.442 RESID 103 (S): CA 61.680 61.680 61.280 0.400 RESID 103 (S): CB 63.640 63.640 62.684 0.956 RESID 103 (S): H 8.180 8.180 8.260 -0.080 RESID 104 (E): N 121.250 121.250 120.271 0.979 RESID 104 (E): HA 4.260 4.260 3.975 0.285 RESID 104 (E): C 178.240 178.240 178.037 0.203 RESID 104 (E): CA 57.960 57.960 57.724 0.236 RESID 104 (E): CB 32.210 32.210 29.525 2.685 RESID 104 (E): H 7.560 7.560 7.561 -0.001 RESID 105 (A): N 121.520 121.520 122.321 -0.801 RESID 105 (A): HA 4.060 4.060 4.024 0.036 RESID 105 (A): C 170.230 170.230 179.749 -9.519 RESID 105 (A): CA 57.080 57.080 54.683 2.397 RESID 105 (A): CB 19.320 19.320 18.157 1.163 RESID 105 (A): H 8.280 8.280 8.184 0.096 RESID 106 (G): N 121.950 121.950 105.075 16.875 RESID 106 (G): C 174.110 174.110 175.362 -1.252 RESID 106 (G): CA 46.780 46.780 46.787 -0.007 RESID 106 (G): H 8.360 8.360 8.193 0.167 RESID 107 (N): N 117.130 117.130 119.547 -2.417 RESID 107 (N): HA 4.480 4.480 4.635 -0.155 RESID 107 (N): C 175.110 175.110 175.900 -0.790 RESID 107 (N): CA 54.220 54.220 54.170 0.050 RESID 107 (N): CB 38.890 38.890 39.303 -0.413 RESID 107 (N): H 7.830 7.830 7.218 0.612 RESID 108 (Y): N 117.300 117.300 119.210 -1.910 RESID 108 (Y): HA 4.620 4.620 4.554 0.066 RESID 108 (Y): C 174.810 174.810 176.538 -1.728 RESID 108 (Y): CA 58.700 58.700 57.922 0.778 RESID 108 (Y): CB 41.260 41.260 37.393 3.867 RESID 108 (Y): H 7.020 7.020 7.751 -0.731 RESID 109 (N): N 117.260 117.260 121.774 -4.514 RESID 109 (N): HA 5.020 5.020 5.003 0.017 RESID 109 (N): C 173.590 173.590 173.646 -0.056 RESID 109 (N): CA 53.140 53.140 53.859 -0.719 RESID 109 (N): CB 41.590 41.590 40.500 1.090 RESID 109 (N): H 7.910 7.910 8.397 -0.487 RESID 110 (Y): N 117.410 117.410 113.598 3.812 RESID 110 (Y): HA 5.300 5.300 5.216 0.084 RESID 110 (Y): C 174.450 174.450 173.843 0.607 RESID 110 (Y): CA 57.740 57.740 56.106 1.634 RESID 110 (Y): CB 41.580 41.580 41.073 0.507 RESID 110 (Y): H 9.340 9.340 8.726 0.614 RESID 111 (I): N 123.080 123.080 119.995 3.085 RESID 111 (I): HA 4.360 4.360 4.892 -0.532 RESID 111 (I): C 175.250 175.250 174.297 0.953 RESID 111 (I): CA 61.530 61.530 59.633 1.897 RESID 111 (I): CB 40.560 40.560 39.766 0.795 RESID 111 (I): H 9.320 9.320 8.663 0.657 RESID 112 (H): N 109.020 109.020 123.924 -14.904 RESID 112 (H): HA 4.560 4.560 4.853 -0.293 RESID 112 (H): C 173.980 173.980 174.436 -0.456 RESID 112 (H): CA 57.550 57.550 53.360 4.190 RESID 112 (H): CB 31.350 31.350 31.983 -0.633 RESID 112 (H): H 8.710 8.710 8.295 0.415 N HA C CA CB H RESID 4 (I): -1.987 -0.228 0.414 0.416 1.732 -0.393 RESID 5 (S): -2.603 ----- 0.282 0.207 0.154 -0.815 RESID 6 (H): ----- -0.188 ----- 0.542 0.546 ----- RESID 7 (S): -3.749 -0.084 -0.179 1.224 0.759 -0.115 RESID 8 (G): 2.165 ----- 0.886 1.179 ----- 0.327 RESID 9 (N): 2.550 -1.630 -0.256 2.336 -1.641 0.532 RESID 10 (L): 0.147 0.173 0.180 -0.890 0.020 -1.401 RESID 11 (Y): 3.242 -0.245 -2.489 2.083 -1.570 0.072 RESID 12 (T): 2.263 -0.355 -0.171 0.404 1.021 -0.076 RESID 13 (A): -9.724 0.478 ----- 2.126 ----- 0.790 RESID 14 (G): 1.666 ----- -0.933 -0.682 ----- -1.318 RESID 15 (Q): -1.415 0.030 -0.867 0.257 1.074 -0.648 RESID 16 (C): 0.595 -0.033 -0.428 -0.701 0.440 0.222 RESID 17 (T): 0.818 -1.085 -1.898 -2.431 0.696 -1.112 RESID 18 (W): -1.101 -0.187 0.457 0.156 1.749 -0.928 RESID 19 (Y): -4.118 -0.117 -0.468 -0.524 3.648 -1.154 RESID 20 (V): -3.035 -0.391 -1.498 1.224 0.314 -0.318 RESID 21 (Y): -2.657 -0.674 -0.706 2.920 0.548 -0.033 RESID 22 (D): -2.251 0.291 -9.110 0.780 1.280 -1.122 RESID 23 (K): 2.371 -0.160 -0.003 -0.103 -0.127 0.238 RESID 24 (V): -3.492 0.264 0.555 -0.559 0.150 0.146 RESID 25 (G): 2.305 ----- 0.424 2.099 ----- 0.217 RESID 26 (G): 15.217 ----- -0.162 1.744 ----- 0.048 RESID 27 (E): -2.277 -0.007 -0.028 0.614 0.240 -1.144 RESID 28 (I): 7.384 -0.198 ----- -0.301 2.289 -0.991 RESID 29 (G): ----- ----- 0.033 0.946 ----- ----- RESID 30 (S): 0.652 0.116 0.093 1.691 3.069 0.078 RESID 31 (T): 9.398 0.143 1.240 -1.252 0.069 -0.729 RESID 32 (W): -1.606 0.076 -1.179 0.790 0.014 0.763 RESID 33 (G): 15.796 ----- 2.108 0.685 ----- 0.381 RESID 34 (N): -1.636 -0.478 -0.660 3.228 -0.813 0.584 RESID 35 (A): -1.640 -0.447 -9.090 0.687 1.863 -0.290 RESID 36 (N): -0.533 -0.475 -0.494 1.657 -1.673 0.148 RESID 37 (N): 2.486 0.030 1.205 2.053 2.561 0.741 RESID 38 (W): -5.021 -0.109 -0.674 0.761 0.867 0.320 RESID 39 (A): -2.472 -0.184 -1.062 1.050 0.608 -1.729 RESID 40 (A): 0.460 -0.122 -8.194 1.271 0.644 0.111 RESID 41 (A): 2.020 -0.344 -8.977 0.796 -0.837 0.318 RESID 42 (A): -1.336 0.012 -9.414 0.900 1.805 -0.875 RESID 43 (Q): 1.142 0.338 -7.657 2.208 0.907 -0.018 RESID 44 (G): 19.986 ----- -0.251 1.829 ----- 0.443 RESID 45 (A): -0.477 0.360 -0.187 1.123 1.423 0.377 RESID 46 (G): 16.853 ----- 0.693 1.767 ----- 0.287 RESID 47 (F): 0.487 0.212 -0.403 3.754 0.956 0.581 RESID 48 (T): 1.269 -0.244 0.148 3.044 2.029 0.448 RESID 49 (V): -16.040 0.565 0.385 0.418 1.862 0.018 RESID 50 (N): 2.143 -0.265 -0.275 0.553 -1.767 0.404 RESID 51 (H): -2.839 1.319 1.123 -0.396 3.149 0.387 RESID 52 (T): 4.124 0.104 ----- 0.786 1.210 0.920 RESID 53 (P): ----- -1.436 -0.404 -0.471 1.325 ----- RESID 54 (S): -5.860 -0.239 -0.506 0.895 0.073 -2.074 RESID 55 (K): 1.769 -0.339 -0.371 2.182 1.018 0.233 RESID 56 (G): 2.499 ----- -0.105 0.714 ----- 0.144 RESID 57 (A): -3.027 -0.236 -0.930 1.415 -0.641 -0.345 RESID 58 (I): 0.773 -0.113 2.217 0.439 -0.748 -0.110 RESID 59 (L): -11.587 -0.772 -0.743 2.492 -0.696 -0.495 RESID 60 (Q): -11.176 -0.273 -0.771 2.024 -0.736 1.213 RESID 61 (S): -2.924 0.379 1.322 -0.209 2.950 -0.013 RESID 62 (S): -3.070 0.009 -0.863 0.358 2.531 0.031 RESID 63 (E): -3.510 -0.383 0.208 1.962 1.988 -0.338 RESID 64 (G): 16.025 ----- ----- 0.225 ----- 0.704 RESID 65 (P): ----- -0.197 1.635 1.394 0.330 ----- RESID 66 (F): -2.379 0.317 0.695 -1.326 1.904 0.674 RESID 67 (G): 19.867 ----- -1.173 2.268 ----- -0.859 RESID 68 (H): -3.003 0.082 -0.393 2.700 5.216 0.264 RESID 69 (V): -4.011 0.673 -0.703 -0.448 5.383 -1.970 RESID 70 (A): -8.091 -0.126 -2.155 1.400 4.785 0.867 RESID 71 (Y): -6.045 0.283 0.304 0.639 3.915 0.676 RESID 72 (V): -2.573 -0.005 -1.591 2.103 0.782 -0.609 RESID 73 (E): -16.791 0.376 1.776 0.039 0.797 0.373 RESID 74 (S): 16.697 -0.155 0.513 1.500 1.029 0.318 RESID 75 (V): 2.250 0.279 1.239 2.128 -0.366 0.012 RESID 76 (N): 0.487 -0.091 ----- 1.853 0.425 0.238 RESID 77 (S): ----- -0.109 -0.288 2.006 0.394 ----- RESID 78 (D): -1.409 0.047 -0.241 -0.388 0.176 -0.083 RESID 79 (G): 1.995 ----- -0.663 1.479 ----- 0.587 RESID 80 (S): -4.851 -0.496 -1.284 0.022 1.348 -0.327 RESID 81 (V): 1.364 0.114 0.043 2.151 3.353 0.169 RESID 82 (T): 2.663 0.552 0.165 0.565 1.651 0.471 RESID 83 (I): -1.914 0.535 1.000 0.675 -0.107 1.209 RESID 84 (S): -1.446 0.278 -1.046 1.197 1.240 0.622 RESID 85 (E): -6.149 0.182 -3.217 0.398 2.431 0.124 RESID 86 (M): -8.472 1.096 -1.571 -3.387 5.370 -0.215 RESID 87 (N): -8.253 -0.114 -1.194 -2.057 1.948 -0.845 RESID 88 (Y): 2.447 0.365 1.808 -0.284 3.642 0.379 RESID 89 (S): -1.977 0.181 0.551 0.680 2.011 0.028 RESID 90 (G): -5.079 ----- 1.218 0.522 ----- 0.163 RESID 91 (G): -3.310 ----- ----- 2.701 ----- -0.144 RESID 92 (P): ----- -0.640 1.389 1.543 0.662 ----- RESID 93 (F): -4.791 0.377 -1.300 3.798 0.584 0.448 RESID 94 (S): -1.348 0.206 -1.032 0.593 2.044 0.034 RESID 95 (V): -13.600 1.036 1.205 0.851 2.615 0.816 RESID 96 (S): -2.204 0.405 -1.471 -0.535 3.051 0.563 RESID 97 (S): -11.264 0.794 -0.281 -0.928 3.394 -0.278 RESID 98 (R): -4.758 -0.071 -0.735 2.993 2.306 0.356 RESID 99 (T): 1.698 0.183 0.498 1.265 0.782 0.332 RESID 100 (I): -14.863 -0.087 -0.393 2.160 2.228 1.113 RESID 101 (S): -0.580 -0.308 -1.455 1.667 1.484 0.093 RESID 102 (A): -3.486 0.051 -8.682 1.008 1.202 -0.155 RESID 103 (S): -3.463 0.119 -0.442 0.400 0.956 -0.080 RESID 104 (E): 0.979 0.285 0.203 0.236 2.685 -0.001 RESID 105 (A): -0.801 0.036 -9.519 2.397 1.163 0.096 RESID 106 (G): 16.875 ----- -1.252 -0.007 ----- 0.167 RESID 107 (N): -2.417 -0.155 -0.790 0.050 -0.413 0.612 RESID 108 (Y): -1.910 0.066 -1.728 0.778 3.867 -0.731 RESID 109 (N): -4.514 0.017 -0.056 -0.719 1.090 -0.487 RESID 110 (Y): 3.812 0.084 0.607 1.634 0.507 0.614 RESID 111 (I): 3.085 -0.532 0.953 1.897 0.795 0.657 RESID 112 (H): -14.904 -0.293 -0.456 4.190 -0.633 0.415 DATA CS_STAT_INFO N RMS: 6.976 ppm Count: 103 Average Difference: 0.689 +/- 6.976 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 124 Average Difference: -0.014 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 2.659 ppm Count: 103 Average Difference: 0.838 +/- 2.535 ppm DATA CS_STAT_INFO CA RMS: 1.583 ppm Count: 110 Average Difference: -0.944 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.963 ppm Count: 94 Average Difference: -1.242 +/- 1.528 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 103 Average Difference: -0.003 +/- 0.656 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.326 0.184 RESID 3 (S): C 174.460 174.460 173.257 1.203 RESID 3 (S): CA 59.400 59.400 58.441 0.959 RESID 3 (S): CB 64.820 64.820 62.684 2.136 RESID 4 (I): N 121.890 121.890 116.422 5.468 RESID 4 (I): HA 4.210 4.210 4.444 -0.234 RESID 4 (I): C 176.040 176.040 175.292 0.748 RESID 4 (I): CA 62.180 62.180 60.523 1.657 RESID 4 (I): CB 39.930 39.930 38.991 0.939 RESID 4 (I): H 8.180 8.180 7.594 0.586 RESID 5 (S): N 119.230 119.230 117.012 2.218 RESID 5 (S): C 174.290 174.290 174.898 -0.608 RESID 5 (S): CA 59.140 59.140 59.023 0.117 RESID 5 (S): CB 64.930 64.930 63.743 1.187 RESID 5 (S): H 8.270 8.270 9.059 -0.789 RESID 6 (H): HA 4.650 4.650 4.765 -0.115 RESID 6 (H): CA 57.240 57.240 56.274 0.966 RESID 6 (H): CB 31.150 31.150 31.275 -0.125 RESID 7 (S): N 117.260 117.260 114.524 2.736 RESID 7 (S): HA 4.430 4.430 4.619 -0.189 RESID 7 (S): C 174.890 174.890 175.197 -0.307 RESID 7 (S): CA 59.750 59.750 57.250 2.500 RESID 7 (S): CB 64.890 64.890 64.548 0.342 RESID 7 (S): H 8.360 8.360 7.682 0.678 RESID 8 (G): N 110.140 110.140 113.270 -3.130 RESID 8 (G): C 173.340 173.340 173.116 0.224 RESID 8 (G): CA 45.920 45.920 44.810 1.110 RESID 8 (G): H 8.500 8.500 8.817 -0.317 RESID 9 (N): N 118.840 118.840 117.959 0.881 RESID 9 (N): HA 3.430 3.430 5.063 -1.633 RESID 9 (N): C 175.460 175.460 176.169 -0.709 RESID 9 (N): CA 53.400 53.400 51.843 1.557 RESID 9 (N): CB 38.780 38.780 41.462 -2.682 RESID 9 (N): H 8.280 8.280 7.702 0.578 RESID 10 (L): N 125.560 125.560 123.267 2.293 RESID 10 (L): HA 4.250 4.250 4.442 -0.192 RESID 10 (L): C 177.320 177.320 176.939 0.381 RESID 10 (L): CA 55.080 55.080 54.472 0.608 RESID 10 (L): CB 42.110 42.110 42.148 -0.038 RESID 10 (L): H 6.850 6.850 8.422 -1.572 RESID 11 (Y): N 120.920 120.920 119.527 1.393 RESID 11 (Y): HA 4.350 4.350 4.362 -0.012 RESID 11 (Y): C 174.800 174.800 175.962 -1.162 RESID 11 (Y): CA 60.200 60.200 59.418 0.782 RESID 11 (Y): CB 38.520 38.520 40.001 -1.481 RESID 11 (Y): H 7.680 7.680 7.709 -0.029 RESID 12 (T): N 118.320 118.320 115.732 2.588 RESID 12 (T): HA 3.680 3.680 4.103 -0.423 RESID 12 (T): C 173.180 173.180 173.637 -0.457 RESID 12 (T): CA 65.310 65.310 63.552 1.758 RESID 12 (T): CB 70.080 70.080 69.222 0.858 RESID 12 (T): H 8.320 8.320 8.579 -0.259 RESID 13 (A): N 111.540 111.540 128.003 -16.463 RESID 13 (A): HA 3.690 3.690 3.019 0.671 RESID 13 (A): CA 53.700 53.700 52.359 1.341 RESID 13 (A): H 8.150 8.150 8.294 -0.144 RESID 14 (G): N 109.410 109.410 110.730 -1.320 RESID 14 (G): C 173.310 173.310 173.725 -0.415 RESID 14 (G): CA 44.150 44.150 43.923 0.227 RESID 14 (G): H 4.990 4.990 6.597 -1.607 RESID 15 (Q): N 115.720 115.720 117.849 -2.129 RESID 15 (Q): HA 4.410 4.410 4.741 -0.331 RESID 15 (Q): C 176.310 176.310 177.006 -0.696 RESID 15 (Q): CA 55.570 55.570 53.179 2.391 RESID 15 (Q): CB 31.180 31.180 31.956 -0.776 RESID 15 (Q): H 7.170 7.170 7.543 -0.373 RESID 16 (C): N 118.020 118.020 119.916 -1.896 RESID 16 (C): HA 4.590 4.590 4.353 0.237 RESID 16 (C): C 176.730 176.730 176.934 -0.204 RESID 16 (C): CA 61.050 61.050 61.863 -0.813 RESID 16 (C): CB 28.600 28.600 28.100 0.500 RESID 16 (C): H 9.300 9.300 9.174 0.126 RESID 17 (T): N 113.910 113.910 113.731 0.179 RESID 17 (T): HA 3.180 3.180 4.171 -0.991 RESID 17 (T): C 174.260 174.260 176.415 -2.155 RESID 17 (T): CA 62.800 62.800 64.858 -2.058 RESID 17 (T): CB 69.000 69.000 68.410 0.590 RESID 17 (T): H 7.300 7.300 8.128 -0.828 RESID 18 (W): N 123.650 123.650 124.423 -0.773 RESID 18 (W): HA 4.380 4.380 4.456 -0.076 RESID 18 (W): C 177.910 177.910 177.466 0.444 RESID 18 (W): CA 61.600 61.600 60.703 0.897 RESID 18 (W): CB 31.320 31.320 29.329 1.991 RESID 18 (W): H 6.640 6.640 7.497 -0.857 RESID 19 (Y): N 115.660 115.660 119.940 -4.280 RESID 19 (Y): HA 4.120 4.120 3.830 0.290 RESID 19 (Y): C 177.170 177.170 177.364 -0.194 RESID 19 (Y): CA 61.370 61.370 61.998 -0.628 RESID 19 (Y): CB 42.110 42.110 38.489 3.621 RESID 19 (Y): H 7.680 7.680 8.795 -1.115 RESID 20 (V): N 116.740 116.740 119.248 -2.508 RESID 20 (V): HA 3.030 3.030 3.497 -0.467 RESID 20 (V): C 176.410 176.410 177.785 -1.375 RESID 20 (V): CA 68.360 68.360 67.480 0.881 RESID 20 (V): CB 32.210 32.210 31.666 0.543 RESID 20 (V): H 7.450 7.450 8.093 -0.643 RESID 21 (Y): N 118.550 118.550 120.979 -2.429 RESID 21 (Y): HA 3.560 3.560 4.182 -0.622 RESID 21 (Y): C 176.490 176.490 177.226 -0.736 RESID 21 (Y): CA 63.990 63.990 61.495 2.494 RESID 21 (Y): CB 38.970 38.970 38.415 0.555 RESID 21 (Y): H 8.370 8.370 7.972 0.398 RESID 22 (D): N 115.760 115.760 119.303 -3.543 RESID 22 (D): HA 4.260 4.260 4.080 0.180 RESID 22 (D): C 169.690 169.690 178.894 -9.204 RESID 22 (D): CA 58.010 58.010 56.779 1.231 RESID 22 (D): CB 41.770 41.770 40.554 1.216 RESID 22 (D): H 6.880 6.880 7.815 -0.935 RESID 23 (K): N 121.790 121.790 117.977 3.813 RESID 23 (K): HA 3.610 3.610 3.659 -0.049 RESID 23 (K): C 178.360 178.360 178.173 0.187 RESID 23 (K): CA 57.990 57.990 57.520 0.470 RESID 23 (K): CB 31.350 31.350 31.313 0.037 RESID 23 (K): H 7.820 7.820 7.561 0.259 RESID 24 (V): N 108.790 108.790 109.729 -0.939 RESID 24 (V): HA 4.390 4.390 4.141 0.249 RESID 24 (V): C 176.840 176.840 175.881 0.959 RESID 24 (V): CA 61.430 61.430 61.435 -0.005 RESID 24 (V): CB 31.690 31.690 31.484 0.206 RESID 24 (V): H 7.590 7.590 7.221 0.369 RESID 25 (G): N 110.620 110.620 108.104 2.516 RESID 25 (G): C 175.510 175.510 175.015 0.495 RESID 25 (G): CA 47.110 47.110 44.913 2.197 RESID 25 (G): H 7.680 7.680 7.639 0.041 RESID 26 (G): N 122.410 122.410 107.012 15.398 RESID 26 (G): C 174.470 174.470 174.352 0.118 RESID 26 (G): CA 46.440 46.440 44.860 1.580 RESID 26 (G): H 7.870 7.870 8.112 -0.242 RESID 27 (E): N 116.720 116.720 118.017 -1.297 RESID 27 (E): HA 4.150 4.150 4.112 0.038 RESID 27 (E): C 175.810 175.810 175.978 -0.168 RESID 27 (E): CA 58.110 58.110 57.718 0.392 RESID 27 (E): CB 30.500 30.500 30.311 0.189 RESID 27 (E): H 6.650 6.650 7.565 -0.915 RESID 28 (I): N 125.210 125.210 115.719 9.491 RESID 28 (I): HA 4.040 4.040 4.167 -0.127 RESID 28 (I): CA 60.160 60.160 59.886 0.274 RESID 28 (I): CB 40.940 40.940 38.740 2.200 RESID 28 (I): H 6.330 6.330 7.529 -1.199 RESID 29 (G): C 174.050 174.050 174.814 -0.764 RESID 29 (G): CA 46.190 46.190 44.836 1.354 RESID 30 (S): N 115.530 115.530 114.946 0.584 RESID 30 (S): HA 4.140 4.140 3.525 0.615 RESID 30 (S): C 174.000 174.000 174.397 -0.397 RESID 30 (S): CA 60.180 60.180 60.482 -0.302 RESID 30 (S): CB 65.150 65.150 61.031 4.119 RESID 30 (S): H 8.540 8.540 7.285 1.255 RESID 31 (T): N 124.440 124.440 113.218 11.222 RESID 31 (T): HA 4.460 4.460 4.517 -0.057 RESID 31 (T): C 175.390 175.390 174.509 0.881 RESID 31 (T): CA 61.350 61.350 61.973 -0.623 RESID 31 (T): CB 69.190 69.190 69.024 0.166 RESID 31 (T): H 7.070 7.070 7.804 -0.734 RESID 32 (W): N 121.120 121.120 119.824 1.296 RESID 32 (W): HA 4.470 4.470 4.581 -0.111 RESID 32 (W): C 175.720 175.720 176.658 -0.938 RESID 32 (W): CA 57.500 57.500 55.382 2.118 RESID 32 (W): CB 28.670 28.670 27.599 1.071 RESID 32 (W): H 7.750 7.750 7.206 0.544 RESID 33 (G): N 125.330 125.330 109.452 15.878 RESID 33 (G): C 175.520 175.520 173.561 1.959 RESID 33 (G): CA 46.390 46.390 46.007 0.383 RESID 33 (G): H 8.580 8.580 8.148 0.432 RESID 34 (N): N 118.870 118.870 120.669 -1.799 RESID 34 (N): HA 4.720 4.720 5.334 -0.614 RESID 34 (N): C 175.710 175.710 176.502 -0.792 RESID 34 (N): CA 54.630 54.630 51.802 2.828 RESID 34 (N): CB 40.050 40.050 40.694 -0.644 RESID 34 (N): H 8.780 8.780 8.235 0.545 RESID 35 (A): N 121.960 121.960 121.759 0.201 RESID 35 (A): HA 2.920 2.920 3.722 -0.802 RESID 35 (A): C 169.710 169.710 179.190 -9.480 RESID 35 (A): CA 55.950 55.950 55.068 0.882 RESID 35 (A): CB 20.460 20.460 18.514 1.946 RESID 35 (A): H 8.750 8.750 8.636 0.114 RESID 36 (N): N 114.940 114.940 114.310 0.630 RESID 36 (N): HA 4.170 4.170 4.654 -0.484 RESID 36 (N): C 175.200 175.200 175.627 -0.427 RESID 36 (N): CA 55.930 55.930 53.818 2.112 RESID 36 (N): CB 36.690 36.690 38.383 -1.693 RESID 36 (N): H 8.410 8.410 8.593 -0.183 RESID 37 (N): N 120.180 120.180 116.887 3.293 RESID 37 (N): HA 5.060 5.060 4.997 0.063 RESID 37 (N): C 176.530 176.530 176.133 0.397 RESID 37 (N): CA 54.250 54.250 53.146 1.104 RESID 37 (N): CB 41.720 41.720 39.587 2.133 RESID 37 (N): H 8.850 8.850 7.795 1.055 RESID 38 (W): N 118.410 118.410 123.232 -4.822 RESID 38 (W): HA 4.190 4.190 4.374 -0.184 RESID 38 (W): C 177.390 177.390 178.259 -0.869 RESID 38 (W): CA 63.450 63.450 62.361 1.089 RESID 38 (W): CB 29.680 29.680 28.759 0.921 RESID 38 (W): H 8.240 8.240 7.593 0.647 RESID 39 (A): N 118.400 118.400 119.870 -1.470 RESID 39 (A): HA 3.770 3.770 4.026 -0.256 RESID 39 (A): C 178.580 178.580 179.637 -1.057 RESID 39 (A): CA 56.760 56.760 55.552 1.208 RESID 39 (A): CB 18.020 18.020 17.615 0.405 RESID 39 (A): H 7.150 7.150 8.836 -1.686 RESID 40 (A): N 121.830 121.830 121.583 0.247 RESID 40 (A): HA 3.990 3.990 4.094 -0.104 RESID 40 (A): C 171.320 171.320 179.465 -8.145 RESID 40 (A): CA 55.610 55.610 54.594 1.016 RESID 40 (A): CB 18.840 18.840 18.449 0.391 RESID 40 (A): H 8.060 8.060 7.680 0.380 RESID 41 (A): N 122.200 122.200 121.184 1.016 RESID 41 (A): HA 3.630 3.630 3.915 -0.285 RESID 41 (A): C 170.110 170.110 179.190 -9.080 RESID 41 (A): CA 55.240 55.240 55.077 0.163 RESID 41 (A): CB 18.020 18.020 18.624 -0.604 RESID 41 (A): H 8.250 8.250 8.307 -0.057 RESID 42 (A): N 119.600 119.600 121.036 -1.436 RESID 42 (A): HA 3.270 3.270 3.242 0.028 RESID 42 (A): C 170.160 170.160 179.349 -9.189 RESID 42 (A): CA 55.480 55.480 55.120 0.360 RESID 42 (A): CB 19.890 19.890 18.383 1.507 RESID 42 (A): H 7.710 7.710 8.775 -1.065 RESID 43 (Q): N 118.750 118.750 118.009 0.741 RESID 43 (Q): HA 4.340 4.340 4.072 0.268 RESID 43 (Q): C 170.980 170.980 179.016 -8.036 RESID 43 (Q): CA 60.200 60.200 58.179 2.021 RESID 43 (Q): CB 29.710 29.710 28.962 0.748 RESID 43 (Q): H 7.880 7.880 7.827 0.053 RESID 44 (G): N 125.760 125.760 106.824 18.936 RESID 44 (G): C 174.300 174.300 175.144 -0.844 RESID 44 (G): CA 47.660 47.660 45.940 1.720 RESID 44 (G): H 8.010 8.010 7.782 0.228 RESID 45 (A): N 121.480 121.480 122.383 -0.903 RESID 45 (A): HA 4.620 4.620 4.212 0.408 RESID 45 (A): C 177.190 177.190 177.489 -0.299 RESID 45 (A): CA 52.680 52.680 52.181 0.499 RESID 45 (A): CB 20.560 20.560 19.193 1.367 RESID 45 (A): H 7.540 7.540 7.813 -0.273 RESID 46 (G): N 123.690 123.690 105.505 18.185 RESID 46 (G): C 174.980 174.980 174.140 0.840 RESID 46 (G): CA 46.540 46.540 44.636 1.904 RESID 46 (G): H 7.680 7.680 7.438 0.242 RESID 47 (F): N 119.960 119.960 119.256 0.704 RESID 47 (F): HA 4.620 4.620 4.833 -0.213 RESID 47 (F): C 176.120 176.120 176.289 -0.169 RESID 47 (F): CA 59.000 59.000 55.284 3.716 RESID 47 (F): CB 40.350 40.350 39.374 0.976 RESID 47 (F): H 8.280 8.280 8.146 0.134 RESID 48 (T): N 120.680 120.680 119.349 1.331 RESID 48 (T): HA 4.190 4.190 4.684 -0.494 RESID 48 (T): C 173.000 173.000 173.257 -0.257 RESID 48 (T): CA 65.150 65.150 62.342 2.808 RESID 48 (T): CB 70.530 70.530 69.020 1.510 RESID 48 (T): H 9.260 9.260 8.854 0.406 RESID 49 (V): N 111.320 111.320 125.637 -14.317 RESID 49 (V): HA 5.380 5.380 5.160 0.220 RESID 49 (V): C 175.570 175.570 174.265 1.305 RESID 49 (V): CA 61.510 61.510 60.171 1.339 RESID 49 (V): CB 34.960 34.960 34.447 0.513 RESID 49 (V): H 8.560 8.560 8.772 -0.212 RESID 50 (N): N 125.000 125.000 124.748 0.252 RESID 50 (N): HA 4.800 4.800 4.777 0.023 RESID 50 (N): C 174.270 174.270 173.846 0.424 RESID 50 (N): CA 53.430 53.430 52.723 0.707 RESID 50 (N): CB 39.100 39.100 40.269 -1.169 RESID 50 (N): H 9.010 9.010 8.871 0.139 RESID 51 (H): N 114.650 114.650 118.192 -3.542 RESID 51 (H): HA 5.760 5.760 3.076 2.684 RESID 51 (H): C 174.060 174.060 172.820 1.240 RESID 51 (H): CA 56.360 56.360 55.586 0.774 RESID 51 (H): CB 29.980 29.980 28.599 1.381 RESID 51 (H): H 8.550 8.550 6.944 1.606 RESID 52 (T): N 119.910 119.910 120.586 -0.676 RESID 52 (T): HA 4.600 4.600 4.432 0.168 RESID 52 (T): CA 60.140 60.140 58.812 1.328 RESID 52 (T): CB 71.890 71.890 70.086 1.804 RESID 52 (T): H 8.500 8.500 7.490 1.010 RESID 53 (P): HA 2.920 2.920 4.235 -1.315 RESID 53 (P): C 175.410 175.410 175.807 -0.397 RESID 53 (P): CA 62.460 62.460 63.707 -1.247 RESID 53 (P): CB 33.410 33.410 31.645 1.765 RESID 54 (S): N 108.990 108.990 119.233 -10.243 RESID 54 (S): HA 4.300 4.300 4.642 -0.342 RESID 54 (S): C 172.380 172.380 173.105 -0.725 RESID 54 (S): CA 58.270 58.270 57.425 0.845 RESID 54 (S): CB 66.620 66.620 66.372 0.248 RESID 54 (S): H 6.000 6.000 8.264 -2.264 RESID 55 (K): N 124.470 124.470 125.054 -0.584 RESID 55 (K): HA 3.500 3.500 4.051 -0.551 RESID 55 (K): C 177.150 177.150 177.882 -0.732 RESID 55 (K): CA 59.850 59.850 57.492 2.358 RESID 55 (K): CB 33.010 33.010 32.249 0.761 RESID 55 (K): H 8.860 8.860 8.743 0.117 RESID 56 (G): N 116.710 116.710 114.195 2.515 RESID 56 (G): C 173.430 173.430 173.101 0.329 RESID 56 (G): CA 45.600 45.600 44.956 0.643 RESID 56 (G): H 8.950 8.950 8.631 0.319 RESID 57 (A): N 118.940 118.940 120.750 -1.810 RESID 57 (A): HA 4.630 4.630 4.469 0.161 RESID 57 (A): C 174.570 174.570 175.347 -0.777 RESID 57 (A): CA 51.840 51.840 49.802 2.038 RESID 57 (A): CB 20.960 20.960 21.474 -0.514 RESID 57 (A): H 7.420 7.420 7.492 -0.072 RESID 58 (I): N 117.340 117.340 115.661 1.679 RESID 58 (I): HA 4.720 4.720 4.975 -0.255 RESID 58 (I): C 176.920 176.920 174.595 2.325 RESID 58 (I): CA 60.910 60.910 58.633 2.277 RESID 58 (I): CB 41.820 41.820 41.963 -0.143 RESID 58 (I): H 8.350 8.350 8.465 -0.115 RESID 59 (L): N 112.330 112.330 120.796 -8.466 RESID 59 (L): HA 4.220 4.220 5.160 -0.940 RESID 59 (L): C 174.530 174.530 174.049 0.481 RESID 59 (L): CA 56.430 56.430 54.536 1.894 RESID 59 (L): CB 44.160 44.160 45.927 -1.767 RESID 59 (L): H 8.430 8.430 8.118 0.312 RESID 60 (Q): N 111.170 111.170 123.572 -12.402 RESID 60 (Q): HA 4.970 4.970 5.523 -0.553 RESID 60 (Q): C 172.980 172.980 173.768 -0.788 RESID 60 (Q): CA 56.720 56.720 53.511 3.209 RESID 60 (Q): CB 30.950 30.950 32.824 -1.874 RESID 60 (Q): H 9.490 9.490 8.330 1.160 RESID 61 (S): N 118.550 118.550 116.065 2.485 RESID 61 (S): HA 4.940 4.940 4.972 -0.032 RESID 61 (S): C 174.370 174.370 174.227 0.143 RESID 61 (S): CA 56.570 56.570 55.932 0.638 RESID 61 (S): CB 67.130 67.130 65.548 1.582 RESID 61 (S): H 8.800 8.800 8.692 0.108 RESID 62 (S): N 120.910 120.910 118.958 1.952 RESID 62 (S): HA 4.540 4.540 4.487 0.053 RESID 62 (S): C 173.560 173.560 174.777 -1.217 RESID 62 (S): CA 59.270 59.270 58.434 0.836 RESID 62 (S): CB 64.390 64.390 63.120 1.270 RESID 62 (S): H 8.900 8.900 8.703 0.197 RESID 63 (E): N 121.810 121.810 124.110 -2.300 RESID 63 (E): HA 4.220 4.220 4.489 -0.270 RESID 63 (E): C 176.030 176.030 175.689 0.341 RESID 63 (E): CA 57.840 57.840 55.869 1.971 RESID 63 (E): CB 32.170 32.170 28.482 3.688 RESID 63 (E): H 8.040 8.040 7.739 0.301 RESID 64 (G): N 125.900 125.900 111.260 14.640 RESID 64 (G): CA 45.490 45.490 45.278 0.212 RESID 64 (G): H 8.200 8.200 7.494 0.706 RESID 65 (P): HA 4.040 4.040 4.361 -0.321 RESID 65 (P): C 177.870 177.870 176.631 1.239 RESID 65 (P): CA 65.610 65.610 64.356 1.254 RESID 65 (P): CB 32.160 32.160 32.072 0.088 RESID 66 (F): N 112.970 112.970 116.804 -3.834 RESID 66 (F): HA 4.920 4.920 4.788 0.132 RESID 66 (F): C 176.190 176.190 175.991 0.199 RESID 66 (F): CA 57.420 57.420 57.428 -0.008 RESID 66 (F): CB 42.360 42.360 39.207 3.153 RESID 66 (F): H 8.490 8.490 8.314 0.176 RESID 67 (G): N 124.370 124.370 108.431 15.939 RESID 67 (G): C 172.480 172.480 172.788 -0.308 RESID 67 (G): CA 46.860 46.860 44.887 1.973 RESID 67 (G): H 6.940 6.940 7.692 -0.752 RESID 68 (H): N 117.820 117.820 119.615 -1.795 RESID 68 (H): HA 5.020 5.020 5.090 -0.070 RESID 68 (H): C 173.790 173.790 172.973 0.817 RESID 68 (H): CA 58.230 58.230 55.273 2.957 RESID 68 (H): CB 36.120 36.120 31.623 4.497 RESID 68 (H): H 8.590 8.590 8.085 0.505 RESID 69 (V): N 116.830 116.830 121.839 -5.009 RESID 69 (V): HA 5.320 5.320 5.197 0.123 RESID 69 (V): C 173.060 173.060 173.778 -0.718 RESID 69 (V): CA 58.940 58.940 59.361 -0.421 RESID 69 (V): CB 37.700 37.700 33.651 4.048 RESID 69 (V): H 6.040 6.040 7.958 -1.918 RESID 70 (A): N 120.820 120.820 128.539 -7.719 RESID 70 (A): HA 4.510 4.510 4.656 -0.146 RESID 70 (A): C 173.870 173.870 175.180 -1.310 RESID 70 (A): CA 51.560 51.560 50.394 1.166 RESID 70 (A): CB 26.390 26.390 22.498 3.892 RESID 70 (A): H 8.890 8.890 8.512 0.378 RESID 71 (Y): N 121.640 121.640 124.343 -2.703 RESID 71 (Y): HA 4.890 4.890 4.480 0.410 RESID 71 (Y): C 174.620 174.620 174.091 0.529 RESID 71 (Y): CA 58.140 58.140 57.836 0.304 RESID 71 (Y): CB 42.850 42.850 40.088 2.762 RESID 71 (Y): H 9.310 9.310 8.670 0.640 RESID 72 (V): N 126.010 126.010 127.237 -1.227 RESID 72 (V): HA 3.880 3.880 3.860 0.020 RESID 72 (V): C 174.250 174.250 175.217 -0.967 RESID 72 (V): CA 64.970 64.970 62.523 2.447 RESID 72 (V): CB 31.470 31.470 30.846 0.624 RESID 72 (V): H 8.230 8.230 8.495 -0.265 RESID 73 (E): N 112.690 112.690 128.684 -15.994 RESID 73 (E): HA 4.250 4.250 4.148 0.102 RESID 73 (E): C 178.020 178.020 176.370 1.650 RESID 73 (E): CA 58.400 58.400 58.122 0.278 RESID 73 (E): CB 31.050 31.050 30.896 0.154 RESID 73 (E): H 8.820 8.820 8.207 0.613 RESID 74 (S): N 125.880 125.880 111.919 13.961 RESID 74 (S): HA 4.330 4.330 4.591 -0.261 RESID 74 (S): C 172.030 172.030 172.025 0.005 RESID 74 (S): CA 59.220 59.220 57.864 1.356 RESID 74 (S): CB 65.620 65.620 66.532 -0.912 RESID 74 (S): H 7.900 7.900 7.762 0.138 RESID 75 (V): N 122.760 122.760 123.181 -0.421 RESID 75 (V): HA 4.320 4.320 4.216 0.104 RESID 75 (V): C 176.270 176.270 174.534 1.736 RESID 75 (V): CA 63.380 63.380 60.472 2.908 RESID 75 (V): CB 32.750 32.750 33.768 -1.018 RESID 75 (V): H 8.400 8.400 8.391 0.009 RESID 76 (N): N 125.270 125.270 127.830 -2.560 RESID 76 (N): HA 4.790 4.790 4.819 -0.029 RESID 76 (N): CA 54.260 54.260 53.492 0.768 RESID 76 (N): CB 39.960 39.960 39.571 0.389 RESID 76 (N): H 9.080 9.080 8.932 0.148 RESID 77 (S): HA 4.130 4.130 4.320 -0.190 RESID 77 (S): C 174.410 174.410 175.111 -0.701 RESID 77 (S): CA 62.670 62.670 60.398 2.272 RESID 77 (S): CB 63.600 63.600 62.638 0.962 RESID 78 (D): N 118.590 118.590 119.147 -0.557 RESID 78 (D): HA 4.580 4.580 4.587 -0.007 RESID 78 (D): C 176.790 176.790 177.101 -0.311 RESID 78 (D): CA 53.960 53.960 54.714 -0.754 RESID 78 (D): CB 40.880 40.880 41.026 -0.146 RESID 78 (D): H 7.980 7.980 8.190 -0.210 RESID 79 (G): N 109.220 109.220 107.205 2.015 RESID 79 (G): C 173.470 173.470 173.040 0.430 RESID 79 (G): CA 46.050 46.050 44.945 1.105 RESID 79 (G): H 8.180 8.180 7.920 0.260 RESID 80 (S): N 114.200 114.200 116.625 -2.425 RESID 80 (S): HA 4.350 4.350 5.158 -0.808 RESID 80 (S): C 172.630 172.630 173.969 -1.339 RESID 80 (S): CA 59.580 59.580 57.415 2.165 RESID 80 (S): CB 65.710 65.710 65.463 0.247 RESID 80 (S): H 7.930 7.930 7.595 0.335 RESID 81 (V): N 118.060 118.060 122.293 -4.233 RESID 81 (V): HA 4.690 4.690 4.312 0.378 RESID 81 (V): C 175.220 175.220 175.522 -0.302 RESID 81 (V): CA 61.980 61.980 60.725 1.255 RESID 81 (V): CB 36.810 36.810 33.742 3.068 RESID 81 (V): H 8.820 8.820 9.012 -0.192 RESID 82 (T): N 125.170 125.170 124.038 1.132 RESID 82 (T): HA 5.190 5.190 4.666 0.524 RESID 82 (T): C 174.150 174.150 173.949 0.201 RESID 82 (T): CA 63.440 63.440 62.813 0.627 RESID 82 (T): CB 70.520 70.520 68.562 1.958 RESID 82 (T): H 9.020 9.020 9.035 -0.015 RESID 83 (I): N 120.970 120.970 123.551 -2.581 RESID 83 (I): HA 5.640 5.640 5.071 0.569 RESID 83 (I): C 175.030 175.030 174.097 0.933 RESID 83 (I): CA 59.440 59.440 58.906 0.534 RESID 83 (I): CB 42.170 42.170 41.119 1.051 RESID 83 (I): H 9.280 9.280 8.478 0.802 RESID 84 (S): N 115.430 115.430 118.849 -3.419 RESID 84 (S): HA 5.590 5.590 5.525 0.065 RESID 84 (S): C 173.130 173.130 173.189 -0.059 RESID 84 (S): CA 58.050 58.050 57.292 0.758 RESID 84 (S): CB 67.140 67.140 66.211 0.929 RESID 84 (S): H 9.600 9.600 9.135 0.465 RESID 85 (E): N 117.660 117.660 123.614 -5.954 RESID 85 (E): HA 5.180 5.180 4.880 0.300 RESID 85 (E): C 171.780 171.780 174.449 -2.669 RESID 85 (E): CA 54.880 54.880 54.807 0.073 RESID 85 (E): CB 33.540 33.540 32.663 0.877 RESID 85 (E): H 8.800 8.800 8.791 0.009 RESID 86 (M): N 118.950 118.950 127.220 -8.270 RESID 86 (M): HA 5.250 5.250 4.164 1.086 RESID 86 (M): C 175.010 175.010 176.128 -1.118 RESID 86 (M): CA 53.880 53.880 56.962 -3.082 RESID 86 (M): CB 38.240 38.240 32.603 5.637 RESID 86 (M): H 8.490 8.490 8.535 -0.045 RESID 87 (N): N 116.670 116.670 126.144 -9.474 RESID 87 (N): HA 4.190 4.190 4.374 -0.184 RESID 87 (N): C 174.810 174.810 176.047 -1.237 RESID 87 (N): CA 54.520 54.520 56.340 -1.820 RESID 87 (N): CB 39.330 39.330 37.264 2.066 RESID 87 (N): H 8.250 8.250 9.269 -1.019 RESID 88 (Y): N 119.600 119.600 117.280 2.320 RESID 88 (Y): HA 4.290 4.290 3.885 0.405 RESID 88 (Y): C 175.620 175.620 174.076 1.544 RESID 88 (Y): CA 60.720 60.720 60.957 -0.237 RESID 88 (Y): CB 41.430 41.430 37.633 3.797 RESID 88 (Y): H 8.940 8.940 8.457 0.483 RESID 89 (S): N 113.120 113.120 115.074 -1.954 RESID 89 (S): HA 4.320 4.320 4.177 0.143 RESID 89 (S): C 174.860 174.860 173.489 1.371 RESID 89 (S): CA 58.690 58.690 58.502 0.188 RESID 89 (S): CB 65.140 65.140 62.785 2.355 RESID 89 (S): H 8.060 8.060 7.845 0.215 RESID 90 (G): N 110.450 110.450 112.881 -2.431 RESID 90 (G): C 174.680 174.680 173.473 1.207 RESID 90 (G): CA 45.950 45.950 45.888 0.062 RESID 90 (G): H 8.180 8.180 8.492 -0.312 RESID 91 (G): N 108.710 108.710 111.449 -2.739 RESID 91 (G): CA 45.880 45.880 42.783 3.097 RESID 91 (G): H 8.330 8.330 8.179 0.151 RESID 92 (P): HA 4.040 4.040 4.302 -0.262 RESID 92 (P): C 177.930 177.930 176.384 1.546 RESID 92 (P): CA 64.710 64.710 63.645 1.065 RESID 92 (P): CB 32.690 32.690 32.033 0.657 RESID 93 (F): N 113.220 113.220 118.526 -5.306 RESID 93 (F): HA 4.480 4.480 4.178 0.302 RESID 93 (F): C 174.490 174.490 175.863 -1.373 RESID 93 (F): CA 62.890 62.890 58.944 3.946 RESID 93 (F): CB 37.410 37.410 36.766 0.644 RESID 93 (F): H 8.350 8.350 8.118 0.232 RESID 94 (S): N 115.680 115.680 118.524 -2.844 RESID 94 (S): HA 4.620 4.620 4.426 0.194 RESID 94 (S): C 174.290 174.290 174.741 -0.451 RESID 94 (S): CA 59.150 59.150 58.611 0.540 RESID 94 (S): CB 64.690 64.690 63.023 1.667 RESID 94 (S): H 7.980 7.980 7.945 0.035 RESID 95 (V): N 112.520 112.520 127.435 -14.915 RESID 95 (V): HA 4.830 4.830 3.816 1.014 RESID 95 (V): C 175.770 175.770 174.613 1.157 RESID 95 (V): CA 62.520 62.520 62.318 0.202 RESID 95 (V): CB 34.010 34.010 31.641 2.369 RESID 95 (V): H 8.840 8.840 8.099 0.741 RESID 96 (S): N 122.260 122.260 124.705 -2.445 RESID 96 (S): HA 4.810 4.810 4.441 0.369 RESID 96 (S): C 172.250 172.250 173.482 -1.232 RESID 96 (S): CA 58.080 58.080 58.855 -0.775 RESID 96 (S): CB 66.590 66.590 63.546 3.044 RESID 96 (S): H 9.190 9.190 9.029 0.161 RESID 97 (S): N 112.810 112.810 123.002 -10.192 RESID 97 (S): HA 5.620 5.620 5.154 0.466 RESID 97 (S): C 174.130 174.130 174.087 0.043 RESID 97 (S): CA 57.260 57.260 57.569 -0.309 RESID 97 (S): CB 66.740 66.740 63.708 3.032 RESID 97 (S): H 8.290 8.290 8.544 -0.254 RESID 98 (R): N 122.640 122.640 127.476 -4.836 RESID 98 (R): HA 4.650 4.650 4.707 -0.057 RESID 98 (R): C 174.030 174.030 174.309 -0.279 RESID 98 (R): CA 56.640 56.640 53.953 2.687 RESID 98 (R): CB 36.240 36.240 34.320 1.920 RESID 98 (R): H 8.380 8.380 8.159 0.221 RESID 99 (T): N 118.220 118.220 120.131 -1.911 RESID 99 (T): HA 5.280 5.280 5.162 0.118 RESID 99 (T): C 173.930 173.930 174.142 -0.212 RESID 99 (T): CA 62.820 62.820 61.732 1.088 RESID 99 (T): CB 71.360 71.360 69.718 1.642 RESID 99 (T): H 8.650 8.650 8.447 0.203 RESID 100 (I): N 112.130 112.130 128.632 -16.502 RESID 100 (I): HA 4.290 4.290 4.234 0.056 RESID 100 (I): C 175.190 175.190 175.612 -0.422 RESID 100 (I): CA 60.340 60.340 59.116 1.224 RESID 100 (I): CB 40.390 40.390 36.981 3.409 RESID 100 (I): H 9.560 9.560 9.184 0.376 RESID 101 (S): N 121.940 121.940 123.387 -1.447 RESID 101 (S): HA 4.120 4.120 4.587 -0.467 RESID 101 (S): C 174.230 174.230 175.465 -1.235 RESID 101 (S): CA 59.450 59.450 57.043 2.407 RESID 101 (S): CB 65.410 65.410 64.528 0.883 RESID 101 (S): H 8.860 8.860 8.268 0.591 RESID 102 (A): N 123.870 123.870 130.830 -6.960 RESID 102 (A): HA 3.910 3.910 3.997 -0.087 RESID 102 (A): C 170.440 170.440 179.687 -9.247 RESID 102 (A): CA 56.360 56.360 55.100 1.260 RESID 102 (A): CB 19.430 19.430 18.476 0.954 RESID 102 (A): H 8.860 8.860 9.051 -0.191 RESID 103 (S): N 109.980 109.980 113.588 -3.608 RESID 103 (S): HA 4.200 4.200 4.059 0.141 RESID 103 (S): C 176.050 176.050 176.183 -0.133 RESID 103 (S): CA 61.680 61.680 61.270 0.410 RESID 103 (S): CB 63.640 63.640 62.935 0.705 RESID 103 (S): H 8.180 8.180 8.025 0.155 RESID 104 (E): N 121.250 121.250 120.006 1.244 RESID 104 (E): HA 4.260 4.260 4.077 0.183 RESID 104 (E): C 178.240 178.240 178.621 -0.381 RESID 104 (E): CA 57.960 57.960 57.856 0.104 RESID 104 (E): CB 32.210 32.210 29.872 2.338 RESID 104 (E): H 7.560 7.560 7.605 -0.045 RESID 105 (A): N 121.520 121.520 124.120 -2.600 RESID 105 (A): HA 4.060 4.060 4.382 -0.322 RESID 105 (A): C 170.230 170.230 179.841 -9.611 RESID 105 (A): CA 57.080 57.080 55.191 1.889 RESID 105 (A): CB 19.320 19.320 18.352 0.968 RESID 105 (A): H 8.280 8.280 8.481 -0.201 RESID 106 (G): N 121.950 121.950 105.390 16.560 RESID 106 (G): C 174.110 174.110 175.080 -0.970 RESID 106 (G): CA 46.780 46.780 46.087 0.694 RESID 106 (G): H 8.360 8.360 8.137 0.223 RESID 107 (N): N 117.130 117.130 119.223 -2.093 RESID 107 (N): HA 4.480 4.480 4.533 -0.053 RESID 107 (N): C 175.110 175.110 174.826 0.284 RESID 107 (N): CA 54.220 54.220 53.301 0.919 RESID 107 (N): CB 38.890 38.890 39.325 -0.435 RESID 107 (N): H 7.830 7.830 7.554 0.276 RESID 108 (Y): N 117.300 117.300 116.234 1.066 RESID 108 (Y): HA 4.620 4.620 4.782 -0.162 RESID 108 (Y): C 174.810 174.810 175.012 -0.202 RESID 108 (Y): CA 58.700 58.700 56.893 1.807 RESID 108 (Y): CB 41.260 41.260 39.596 1.664 RESID 108 (Y): H 7.020 7.020 7.201 -0.181 RESID 109 (N): N 117.260 117.260 118.154 -0.894 RESID 109 (N): HA 5.020 5.020 4.846 0.174 RESID 109 (N): C 173.590 173.590 173.605 -0.015 RESID 109 (N): CA 53.140 53.140 51.746 1.394 RESID 109 (N): CB 41.590 41.590 41.666 -0.076 RESID 109 (N): H 7.910 7.910 8.106 -0.196 RESID 110 (Y): N 117.410 117.410 119.218 -1.808 RESID 110 (Y): HA 5.300 5.300 5.121 0.179 RESID 110 (Y): C 174.450 174.450 173.329 1.121 RESID 110 (Y): CA 57.740 57.740 55.303 2.437 RESID 110 (Y): CB 41.580 41.580 40.889 0.691 RESID 110 (Y): H 9.340 9.340 8.324 1.016 RESID 111 (I): N 123.080 123.080 115.502 7.578 RESID 111 (I): HA 4.360 4.360 5.023 -0.663 RESID 111 (I): C 175.250 175.250 174.024 1.226 RESID 111 (I): CA 61.530 61.530 60.264 1.266 RESID 111 (I): CB 40.560 40.560 41.124 -0.564 RESID 111 (I): H 9.320 9.320 8.368 0.952 RESID 112 (H): N 109.020 109.020 124.213 -15.193 RESID 112 (H): HA 4.560 4.560 4.822 -0.262 RESID 112 (H): C 173.980 173.980 175.152 -1.172 RESID 112 (H): CA 57.550 57.550 54.676 2.874 RESID 112 (H): CB 31.350 31.350 33.685 -2.335 RESID 112 (H): H 8.710 8.710 9.017 -0.307 N HA C CA CB H RESID 4 (I): 5.468 -0.234 0.748 1.657 0.939 0.586 RESID 5 (S): 2.218 ----- -0.608 0.117 1.187 -0.789 RESID 6 (H): ----- -0.115 ----- 0.966 -0.125 ----- RESID 7 (S): 2.736 -0.189 -0.307 2.500 0.342 0.678 RESID 8 (G): -3.130 ----- 0.224 1.110 ----- -0.317 RESID 9 (N): 0.881 -1.633 -0.709 1.557 -2.682 0.578 RESID 10 (L): 2.293 -0.192 0.381 0.608 -0.038 -1.572 RESID 11 (Y): 1.393 -0.012 -1.162 0.782 -1.481 -0.029 RESID 12 (T): 2.588 -0.423 -0.457 1.758 0.858 -0.259 RESID 13 (A): -16.463 0.671 ----- 1.341 ----- -0.144 RESID 14 (G): -1.320 ----- -0.415 0.227 ----- -1.607 RESID 15 (Q): -2.129 -0.331 -0.696 2.391 -0.776 -0.373 RESID 16 (C): -1.896 0.237 -0.204 -0.813 0.500 0.126 RESID 17 (T): 0.179 -0.991 -2.155 -2.058 0.590 -0.828 RESID 18 (W): -0.773 -0.076 0.444 0.897 1.991 -0.857 RESID 19 (Y): -4.280 0.290 -0.194 -0.628 3.621 -1.115 RESID 20 (V): -2.508 -0.467 -1.375 0.881 0.543 -0.643 RESID 21 (Y): -2.429 -0.622 -0.736 2.494 0.555 0.398 RESID 22 (D): -3.543 0.180 -9.204 1.231 1.216 -0.935 RESID 23 (K): 3.813 -0.049 0.187 0.470 0.037 0.259 RESID 24 (V): -0.939 0.249 0.959 -0.005 0.206 0.369 RESID 25 (G): 2.516 ----- 0.495 2.197 ----- 0.041 RESID 26 (G): 15.398 ----- 0.118 1.580 ----- -0.242 RESID 27 (E): -1.297 0.038 -0.168 0.392 0.189 -0.915 RESID 28 (I): 9.491 -0.127 ----- 0.274 2.200 -1.199 RESID 29 (G): ----- ----- -0.764 1.354 ----- ----- RESID 30 (S): 0.584 0.615 -0.397 -0.302 4.119 1.255 RESID 31 (T): 11.222 -0.057 0.881 -0.623 0.166 -0.734 RESID 32 (W): 1.296 -0.111 -0.938 2.118 1.071 0.544 RESID 33 (G): 15.878 ----- 1.959 0.383 ----- 0.432 RESID 34 (N): -1.799 -0.614 -0.792 2.828 -0.644 0.545 RESID 35 (A): 0.201 -0.802 -9.480 0.882 1.946 0.114 RESID 36 (N): 0.630 -0.484 -0.427 2.112 -1.693 -0.183 RESID 37 (N): 3.293 0.063 0.397 1.104 2.133 1.055 RESID 38 (W): -4.822 -0.184 -0.869 1.089 0.921 0.647 RESID 39 (A): -1.470 -0.256 -1.057 1.208 0.405 -1.686 RESID 40 (A): 0.247 -0.104 -8.145 1.016 0.391 0.380 RESID 41 (A): 1.016 -0.285 -9.080 0.163 -0.604 -0.057 RESID 42 (A): -1.436 0.028 -9.189 0.360 1.507 -1.065 RESID 43 (Q): 0.741 0.268 -8.036 2.021 0.748 0.053 RESID 44 (G): 18.936 ----- -0.844 1.720 ----- 0.228 RESID 45 (A): -0.903 0.408 -0.299 0.499 1.367 -0.273 RESID 46 (G): 18.185 ----- 0.840 1.904 ----- 0.242 RESID 47 (F): 0.704 -0.213 -0.169 3.716 0.976 0.134 RESID 48 (T): 1.331 -0.494 -0.257 2.808 1.510 0.406 RESID 49 (V): -14.317 0.220 1.305 1.339 0.513 -0.212 RESID 50 (N): 0.252 0.023 0.424 0.707 -1.169 0.139 RESID 51 (H): -3.542 2.684 1.240 0.774 1.381 1.606 RESID 52 (T): -0.676 0.168 ----- 1.328 1.804 1.010 RESID 53 (P): ----- -1.315 -0.397 -1.247 1.765 ----- RESID 54 (S): -10.243 -0.342 -0.725 0.845 0.248 -2.264 RESID 55 (K): -0.584 -0.551 -0.732 2.358 0.761 0.117 RESID 56 (G): 2.515 ----- 0.329 0.643 ----- 0.319 RESID 57 (A): -1.810 0.161 -0.777 2.038 -0.514 -0.072 RESID 58 (I): 1.679 -0.255 2.325 2.277 -0.143 -0.115 RESID 59 (L): -8.466 -0.940 0.481 1.894 -1.767 0.312 RESID 60 (Q): -12.402 -0.553 -0.788 3.209 -1.874 1.160 RESID 61 (S): 2.485 -0.032 0.143 0.638 1.582 0.108 RESID 62 (S): 1.952 0.053 -1.217 0.836 1.270 0.197 RESID 63 (E): -2.300 -0.270 0.341 1.971 3.688 0.301 RESID 64 (G): 14.640 ----- ----- 0.212 ----- 0.706 RESID 65 (P): ----- -0.321 1.239 1.254 0.088 ----- RESID 66 (F): -3.834 0.132 0.199 -0.008 3.153 0.176 RESID 67 (G): 15.939 ----- -0.308 1.973 ----- -0.752 RESID 68 (H): -1.795 -0.070 0.817 2.957 4.497 0.505 RESID 69 (V): -5.009 0.123 -0.718 -0.421 4.048 -1.918 RESID 70 (A): -7.719 -0.146 -1.310 1.166 3.892 0.378 RESID 71 (Y): -2.703 0.410 0.529 0.304 2.762 0.640 RESID 72 (V): -1.227 0.020 -0.967 2.447 0.624 -0.265 RESID 73 (E): -15.994 0.102 1.650 0.278 0.154 0.613 RESID 74 (S): 13.961 -0.261 0.005 1.356 -0.912 0.138 RESID 75 (V): -0.421 0.104 1.736 2.908 -1.018 0.009 RESID 76 (N): -2.560 -0.029 ----- 0.768 0.389 0.148 RESID 77 (S): ----- -0.190 -0.701 2.272 0.962 ----- RESID 78 (D): -0.557 -0.007 -0.311 -0.754 -0.146 -0.210 RESID 79 (G): 2.015 ----- 0.430 1.105 ----- 0.260 RESID 80 (S): -2.425 -0.808 -1.339 2.165 0.247 0.335 RESID 81 (V): -4.233 0.378 -0.302 1.255 3.068 -0.192 RESID 82 (T): 1.132 0.524 0.201 0.627 1.958 -0.015 RESID 83 (I): -2.581 0.569 0.933 0.534 1.051 0.802 RESID 84 (S): -3.419 0.065 -0.059 0.758 0.929 0.465 RESID 85 (E): -5.954 0.300 -2.669 0.073 0.877 0.009 RESID 86 (M): -8.270 1.086 -1.118 -3.082 5.637 -0.045 RESID 87 (N): -9.474 -0.184 -1.237 -1.820 2.066 -1.019 RESID 88 (Y): 2.320 0.405 1.544 -0.237 3.797 0.483 RESID 89 (S): -1.954 0.143 1.371 0.188 2.355 0.215 RESID 90 (G): -2.431 ----- 1.207 0.062 ----- -0.312 RESID 91 (G): -2.739 ----- ----- 3.097 ----- 0.151 RESID 92 (P): ----- -0.262 1.546 1.065 0.657 ----- RESID 93 (F): -5.306 0.302 -1.373 3.946 0.644 0.232 RESID 94 (S): -2.844 0.194 -0.451 0.540 1.667 0.035 RESID 95 (V): -14.915 1.014 1.157 0.202 2.369 0.741 RESID 96 (S): -2.445 0.369 -1.232 -0.775 3.044 0.161 RESID 97 (S): -10.192 0.466 0.043 -0.309 3.032 -0.254 RESID 98 (R): -4.836 -0.057 -0.279 2.687 1.920 0.221 RESID 99 (T): -1.911 0.118 -0.212 1.088 1.642 0.203 RESID 100 (I): -16.502 0.056 -0.422 1.224 3.409 0.376 RESID 101 (S): -1.447 -0.467 -1.235 2.407 0.883 0.591 RESID 102 (A): -6.960 -0.087 -9.247 1.260 0.954 -0.191 RESID 103 (S): -3.608 0.141 -0.133 0.410 0.705 0.155 RESID 104 (E): 1.244 0.183 -0.381 0.104 2.338 -0.045 RESID 105 (A): -2.600 -0.322 -9.611 1.889 0.968 -0.201 RESID 106 (G): 16.560 ----- -0.970 0.694 ----- 0.223 RESID 107 (N): -2.093 -0.053 0.284 0.919 -0.435 0.276 RESID 108 (Y): 1.066 -0.162 -0.202 1.807 1.664 -0.181 RESID 109 (N): -0.894 0.174 -0.015 1.394 -0.076 -0.196 RESID 110 (Y): -1.808 0.179 1.121 2.437 0.691 1.016 RESID 111 (I): 7.578 -0.663 1.226 1.266 -0.564 0.952 RESID 112 (H): -15.193 -0.262 -1.172 2.874 -2.335 -0.307 DATA CS_STAT_INFO N RMS: 7.000 ppm Count: 103 Average Difference: 0.735 +/- 6.996 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 124 Average Difference: 0.009 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 2.668 ppm Count: 103 Average Difference: 0.768 +/- 2.568 ppm DATA CS_STAT_INFO CA RMS: 1.591 ppm Count: 110 Average Difference: -1.067 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.860 ppm Count: 94 Average Difference: -1.038 +/- 1.552 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 103 Average Difference: -0.009 +/- 0.668 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.905 -0.395 RESID 3 (S): C 174.460 174.460 174.867 -0.407 RESID 3 (S): CA 59.400 59.400 58.460 0.940 RESID 3 (S): CB 64.820 64.820 63.289 1.530 RESID 4 (I): N 121.890 121.890 120.105 1.785 RESID 4 (I): HA 4.210 4.210 4.158 0.052 RESID 4 (I): C 176.040 176.040 177.064 -1.024 RESID 4 (I): CA 62.180 62.180 61.236 0.944 RESID 4 (I): CB 39.930 39.930 37.300 2.630 RESID 4 (I): H 8.180 8.180 7.906 0.274 RESID 5 (S): N 119.230 119.230 116.357 2.873 RESID 5 (S): C 174.290 174.290 175.255 -0.965 RESID 5 (S): CA 59.140 59.140 61.099 -1.959 RESID 5 (S): CB 64.930 64.930 63.492 1.438 RESID 5 (S): H 8.270 8.270 8.166 0.104 RESID 6 (H): HA 4.650 4.650 4.671 -0.021 RESID 6 (H): CA 57.240 57.240 55.908 1.332 RESID 6 (H): CB 31.150 31.150 30.629 0.521 RESID 7 (S): N 117.260 117.260 115.236 2.024 RESID 7 (S): HA 4.430 4.430 4.518 -0.088 RESID 7 (S): C 174.890 174.890 175.384 -0.494 RESID 7 (S): CA 59.750 59.750 59.351 0.399 RESID 7 (S): CB 64.890 64.890 61.996 2.894 RESID 7 (S): H 8.360 8.360 7.934 0.426 RESID 8 (G): N 110.140 110.140 109.247 0.893 RESID 8 (G): C 173.340 173.340 173.212 0.128 RESID 8 (G): CA 45.920 45.920 46.033 -0.114 RESID 8 (G): H 8.500 8.500 8.666 -0.166 RESID 9 (N): N 118.840 118.840 115.307 3.533 RESID 9 (N): HA 3.430 3.430 4.894 -1.464 RESID 9 (N): C 175.460 175.460 175.222 0.238 RESID 9 (N): CA 53.400 53.400 52.384 1.016 RESID 9 (N): CB 38.780 38.780 40.613 -1.833 RESID 9 (N): H 8.280 8.280 7.803 0.477 RESID 10 (L): N 125.560 125.560 121.510 4.050 RESID 10 (L): HA 4.250 4.250 4.367 -0.117 RESID 10 (L): C 177.320 177.320 177.197 0.123 RESID 10 (L): CA 55.080 55.080 55.267 -0.187 RESID 10 (L): CB 42.110 42.110 42.232 -0.122 RESID 10 (L): H 6.850 6.850 8.600 -1.750 RESID 11 (Y): N 120.920 120.920 118.996 1.924 RESID 11 (Y): HA 4.350 4.350 4.293 0.057 RESID 11 (Y): C 174.800 174.800 177.921 -3.121 RESID 11 (Y): CA 60.200 60.200 59.700 0.500 RESID 11 (Y): CB 38.520 38.520 40.164 -1.644 RESID 11 (Y): H 7.680 7.680 8.484 -0.804 RESID 12 (T): N 118.320 118.320 116.471 1.849 RESID 12 (T): HA 3.680 3.680 3.994 -0.314 RESID 12 (T): C 173.180 173.180 173.367 -0.187 RESID 12 (T): CA 65.310 65.310 65.048 0.262 RESID 12 (T): CB 70.080 70.080 69.171 0.909 RESID 12 (T): H 8.320 8.320 8.808 -0.488 RESID 13 (A): N 111.540 111.540 121.484 -9.944 RESID 13 (A): HA 3.690 3.690 3.281 0.409 RESID 13 (A): CA 53.700 53.700 51.858 1.842 RESID 13 (A): H 8.150 8.150 7.658 0.492 RESID 14 (G): N 109.410 109.410 107.345 2.065 RESID 14 (G): C 173.310 173.310 174.547 -1.237 RESID 14 (G): CA 44.150 44.150 45.120 -0.970 RESID 14 (G): H 4.990 4.990 6.506 -1.516 RESID 15 (Q): N 115.720 115.720 117.352 -1.632 RESID 15 (Q): HA 4.410 4.410 4.428 -0.018 RESID 15 (Q): C 176.310 176.310 176.761 -0.451 RESID 15 (Q): CA 55.570 55.570 55.243 0.327 RESID 15 (Q): CB 31.180 31.180 30.008 1.172 RESID 15 (Q): H 7.170 7.170 7.803 -0.633 RESID 16 (C): N 118.020 118.020 120.535 -2.515 RESID 16 (C): HA 4.590 4.590 4.303 0.287 RESID 16 (C): C 176.730 176.730 176.553 0.177 RESID 16 (C): CA 61.050 61.050 63.047 -1.997 RESID 16 (C): CB 28.600 28.600 27.358 1.242 RESID 16 (C): H 9.300 9.300 9.387 -0.087 RESID 17 (T): N 113.910 113.910 112.594 1.316 RESID 17 (T): HA 3.180 3.180 4.217 -1.037 RESID 17 (T): C 174.260 174.260 176.280 -2.020 RESID 17 (T): CA 62.800 62.800 65.550 -2.750 RESID 17 (T): CB 69.000 69.000 68.308 0.692 RESID 17 (T): H 7.300 7.300 8.445 -1.145 RESID 18 (W): N 123.650 123.650 124.233 -0.583 RESID 18 (W): HA 4.380 4.380 4.419 -0.039 RESID 18 (W): C 177.910 177.910 177.723 0.187 RESID 18 (W): CA 61.600 61.600 60.783 0.817 RESID 18 (W): CB 31.320 31.320 29.432 1.888 RESID 18 (W): H 6.640 6.640 7.528 -0.888 RESID 19 (Y): N 115.660 115.660 119.757 -4.097 RESID 19 (Y): HA 4.120 4.120 4.126 -0.006 RESID 19 (Y): C 177.170 177.170 177.549 -0.379 RESID 19 (Y): CA 61.370 61.370 62.638 -1.268 RESID 19 (Y): CB 42.110 42.110 38.585 3.525 RESID 19 (Y): H 7.680 7.680 9.077 -1.397 RESID 20 (V): N 116.740 116.740 119.469 -2.729 RESID 20 (V): HA 3.030 3.030 3.572 -0.542 RESID 20 (V): C 176.410 176.410 177.848 -1.438 RESID 20 (V): CA 68.360 68.360 67.757 0.603 RESID 20 (V): CB 32.210 32.210 31.723 0.487 RESID 20 (V): H 7.450 7.450 7.927 -0.477 RESID 21 (Y): N 118.550 118.550 121.048 -2.498 RESID 21 (Y): HA 3.560 3.560 4.213 -0.653 RESID 21 (Y): C 176.490 176.490 177.288 -0.798 RESID 21 (Y): CA 63.990 63.990 61.441 2.549 RESID 21 (Y): CB 38.970 38.970 38.379 0.591 RESID 21 (Y): H 8.370 8.370 8.503 -0.133 RESID 22 (D): N 115.760 115.760 118.857 -3.097 RESID 22 (D): HA 4.260 4.260 4.078 0.182 RESID 22 (D): C 169.690 169.690 178.837 -9.147 RESID 22 (D): CA 58.010 58.010 56.551 1.459 RESID 22 (D): CB 41.770 41.770 40.573 1.197 RESID 22 (D): H 6.880 6.880 7.919 -1.039 RESID 23 (K): N 121.790 121.790 118.533 3.257 RESID 23 (K): HA 3.610 3.610 3.758 -0.148 RESID 23 (K): C 178.360 178.360 178.549 -0.189 RESID 23 (K): CA 57.990 57.990 57.965 0.025 RESID 23 (K): CB 31.350 31.350 31.781 -0.431 RESID 23 (K): H 7.820 7.820 7.884 -0.064 RESID 24 (V): N 108.790 108.790 110.996 -2.206 RESID 24 (V): HA 4.390 4.390 4.026 0.364 RESID 24 (V): C 176.840 176.840 176.008 0.832 RESID 24 (V): CA 61.430 61.430 61.411 0.019 RESID 24 (V): CB 31.690 31.690 31.129 0.561 RESID 24 (V): H 7.590 7.590 7.526 0.064 RESID 25 (G): N 110.620 110.620 107.408 3.212 RESID 25 (G): C 175.510 175.510 175.008 0.502 RESID 25 (G): CA 47.110 47.110 45.108 2.002 RESID 25 (G): H 7.680 7.680 7.405 0.275 RESID 26 (G): N 122.410 122.410 107.198 15.212 RESID 26 (G): C 174.470 174.470 174.354 0.116 RESID 26 (G): CA 46.440 46.440 44.902 1.538 RESID 26 (G): H 7.870 7.870 8.052 -0.182 RESID 27 (E): N 116.720 116.720 118.195 -1.475 RESID 27 (E): HA 4.150 4.150 4.036 0.114 RESID 27 (E): C 175.810 175.810 176.073 -0.263 RESID 27 (E): CA 58.110 58.110 58.236 -0.126 RESID 27 (E): CB 30.500 30.500 30.335 0.164 RESID 27 (E): H 6.650 6.650 7.490 -0.840 RESID 28 (I): N 125.210 125.210 114.285 10.925 RESID 28 (I): HA 4.040 4.040 4.234 -0.194 RESID 28 (I): CA 60.160 60.160 59.734 0.426 RESID 28 (I): CB 40.940 40.940 40.240 0.700 RESID 28 (I): H 6.330 6.330 7.478 -1.148 RESID 29 (G): C 174.050 174.050 174.283 -0.233 RESID 29 (G): CA 46.190 46.190 44.790 1.400 RESID 30 (S): N 115.530 115.530 114.776 0.754 RESID 30 (S): HA 4.140 4.140 3.368 0.772 RESID 30 (S): C 174.000 174.000 174.773 -0.773 RESID 30 (S): CA 60.180 60.180 60.178 0.002 RESID 30 (S): CB 65.150 65.150 61.231 3.919 RESID 30 (S): H 8.540 8.540 7.432 1.108 RESID 31 (T): N 124.440 124.440 117.221 7.219 RESID 31 (T): HA 4.460 4.460 4.422 0.038 RESID 31 (T): C 175.390 175.390 174.036 1.354 RESID 31 (T): CA 61.350 61.350 61.277 0.073 RESID 31 (T): CB 69.190 69.190 68.794 0.396 RESID 31 (T): H 7.070 7.070 8.274 -1.204 RESID 32 (W): N 121.120 121.120 118.347 2.773 RESID 32 (W): HA 4.470 4.470 4.536 -0.066 RESID 32 (W): C 175.720 175.720 175.899 -0.179 RESID 32 (W): CA 57.500 57.500 54.266 3.235 RESID 32 (W): CB 28.670 28.670 28.044 0.626 RESID 32 (W): H 7.750 7.750 7.270 0.480 RESID 33 (G): N 125.330 125.330 109.721 15.609 RESID 33 (G): C 175.520 175.520 173.409 2.111 RESID 33 (G): CA 46.390 46.390 45.863 0.527 RESID 33 (G): H 8.580 8.580 7.754 0.826 RESID 34 (N): N 118.870 118.870 121.126 -2.256 RESID 34 (N): HA 4.720 4.720 5.559 -0.839 RESID 34 (N): C 175.710 175.710 176.802 -1.092 RESID 34 (N): CA 54.630 54.630 51.620 3.010 RESID 34 (N): CB 40.050 40.050 41.047 -0.997 RESID 34 (N): H 8.780 8.780 8.425 0.355 RESID 35 (A): N 121.960 121.960 123.821 -1.861 RESID 35 (A): HA 2.920 2.920 3.628 -0.708 RESID 35 (A): C 169.710 169.710 178.754 -9.044 RESID 35 (A): CA 55.950 55.950 55.115 0.835 RESID 35 (A): CB 20.460 20.460 18.338 2.122 RESID 35 (A): H 8.750 8.750 8.936 -0.186 RESID 36 (N): N 114.940 114.940 115.324 -0.384 RESID 36 (N): HA 4.170 4.170 4.614 -0.444 RESID 36 (N): C 175.200 175.200 175.333 -0.133 RESID 36 (N): CA 55.930 55.930 53.557 2.373 RESID 36 (N): CB 36.690 36.690 38.385 -1.695 RESID 36 (N): H 8.410 8.410 8.282 0.128 RESID 37 (N): N 120.180 120.180 118.093 2.087 RESID 37 (N): HA 5.060 5.060 5.031 0.029 RESID 37 (N): C 176.530 176.530 175.389 1.141 RESID 37 (N): CA 54.250 54.250 52.054 2.196 RESID 37 (N): CB 41.720 41.720 39.154 2.566 RESID 37 (N): H 8.850 8.850 7.896 0.954 RESID 38 (W): N 118.410 118.410 123.686 -5.276 RESID 38 (W): HA 4.190 4.190 4.579 -0.389 RESID 38 (W): C 177.390 177.390 178.365 -0.975 RESID 38 (W): CA 63.450 63.450 62.275 1.175 RESID 38 (W): CB 29.680 29.680 28.734 0.946 RESID 38 (W): H 8.240 8.240 7.640 0.600 RESID 39 (A): N 118.400 118.400 119.822 -1.422 RESID 39 (A): HA 3.770 3.770 4.012 -0.242 RESID 39 (A): C 178.580 178.580 179.687 -1.107 RESID 39 (A): CA 56.760 56.760 55.542 1.218 RESID 39 (A): CB 18.020 18.020 17.661 0.359 RESID 39 (A): H 7.150 7.150 8.874 -1.724 RESID 40 (A): N 121.830 121.830 121.092 0.738 RESID 40 (A): HA 3.990 3.990 4.205 -0.215 RESID 40 (A): C 171.320 171.320 179.571 -8.251 RESID 40 (A): CA 55.610 55.610 54.514 1.096 RESID 40 (A): CB 18.840 18.840 18.455 0.385 RESID 40 (A): H 8.060 8.060 7.660 0.400 RESID 41 (A): N 122.200 122.200 120.733 1.467 RESID 41 (A): HA 3.630 3.630 3.951 -0.321 RESID 41 (A): C 170.110 170.110 179.126 -9.016 RESID 41 (A): CA 55.240 55.240 54.675 0.566 RESID 41 (A): CB 18.020 18.020 18.779 -0.759 RESID 41 (A): H 8.250 8.250 8.349 -0.099 RESID 42 (A): N 119.600 119.600 121.594 -1.994 RESID 42 (A): HA 3.270 3.270 3.243 0.027 RESID 42 (A): C 170.160 170.160 179.432 -9.272 RESID 42 (A): CA 55.480 55.480 54.938 0.542 RESID 42 (A): CB 19.890 19.890 18.287 1.603 RESID 42 (A): H 7.710 7.710 8.763 -1.053 RESID 43 (Q): N 118.750 118.750 118.158 0.592 RESID 43 (Q): HA 4.340 4.340 4.240 0.100 RESID 43 (Q): C 170.980 170.980 178.992 -8.012 RESID 43 (Q): CA 60.200 60.200 58.021 2.179 RESID 43 (Q): CB 29.710 29.710 28.947 0.763 RESID 43 (Q): H 7.880 7.880 7.752 0.128 RESID 44 (G): N 125.760 125.760 106.746 19.014 RESID 44 (G): C 174.300 174.300 174.899 -0.599 RESID 44 (G): CA 47.660 47.660 46.159 1.501 RESID 44 (G): H 8.010 8.010 7.983 0.027 RESID 45 (A): N 121.480 121.480 122.114 -0.634 RESID 45 (A): HA 4.620 4.620 4.125 0.495 RESID 45 (A): C 177.190 177.190 177.302 -0.112 RESID 45 (A): CA 52.680 52.680 52.002 0.678 RESID 45 (A): CB 20.560 20.560 19.380 1.180 RESID 45 (A): H 7.540 7.540 7.456 0.084 RESID 46 (G): N 123.690 123.690 105.828 17.862 RESID 46 (G): C 174.980 174.980 173.929 1.051 RESID 46 (G): CA 46.540 46.540 44.675 1.865 RESID 46 (G): H 7.680 7.680 7.475 0.205 RESID 47 (F): N 119.960 119.960 119.484 0.476 RESID 47 (F): HA 4.620 4.620 4.762 -0.142 RESID 47 (F): C 176.120 176.120 175.998 0.122 RESID 47 (F): CA 59.000 59.000 54.395 4.605 RESID 47 (F): CB 40.350 40.350 39.768 0.582 RESID 47 (F): H 8.280 8.280 8.005 0.275 RESID 48 (T): N 120.680 120.680 120.154 0.526 RESID 48 (T): HA 4.190 4.190 4.546 -0.356 RESID 48 (T): C 173.000 173.000 173.391 -0.391 RESID 48 (T): CA 65.150 65.150 61.878 3.272 RESID 48 (T): CB 70.530 70.530 68.529 2.001 RESID 48 (T): H 9.260 9.260 8.547 0.713 RESID 49 (V): N 111.320 111.320 126.214 -14.894 RESID 49 (V): HA 5.380 5.380 5.025 0.355 RESID 49 (V): C 175.570 175.570 174.598 0.972 RESID 49 (V): CA 61.510 61.510 60.777 0.733 RESID 49 (V): CB 34.960 34.960 32.925 2.035 RESID 49 (V): H 8.560 8.560 8.323 0.237 RESID 50 (N): N 125.000 125.000 126.684 -1.684 RESID 50 (N): HA 4.800 4.800 5.184 -0.384 RESID 50 (N): C 174.270 174.270 173.813 0.457 RESID 50 (N): CA 53.430 53.430 52.634 0.796 RESID 50 (N): CB 39.100 39.100 41.020 -1.920 RESID 50 (N): H 9.010 9.010 8.628 0.382 RESID 51 (H): N 114.650 114.650 115.266 -0.616 RESID 51 (H): HA 5.760 5.760 5.033 0.727 RESID 51 (H): C 174.060 174.060 172.961 1.099 RESID 51 (H): CA 56.360 56.360 55.933 0.427 RESID 51 (H): CB 29.980 29.980 29.760 0.220 RESID 51 (H): H 8.550 8.550 8.331 0.219 RESID 52 (T): N 119.910 119.910 118.353 1.557 RESID 52 (T): HA 4.600 4.600 4.592 0.008 RESID 52 (T): CA 60.140 60.140 59.556 0.584 RESID 52 (T): CB 71.890 71.890 71.007 0.883 RESID 52 (T): H 8.500 8.500 7.182 1.318 RESID 53 (P): HA 2.920 2.920 4.250 -1.330 RESID 53 (P): C 175.410 175.410 175.553 -0.143 RESID 53 (P): CA 62.460 62.460 62.818 -0.358 RESID 53 (P): CB 33.410 33.410 32.112 1.298 RESID 54 (S): N 108.990 108.990 114.668 -5.678 RESID 54 (S): HA 4.300 4.300 4.522 -0.222 RESID 54 (S): C 172.380 172.380 172.953 -0.573 RESID 54 (S): CA 58.270 58.270 57.408 0.862 RESID 54 (S): CB 66.620 66.620 66.237 0.383 RESID 54 (S): H 6.000 6.000 8.092 -2.092 RESID 55 (K): N 124.470 124.470 123.688 0.782 RESID 55 (K): HA 3.500 3.500 3.805 -0.305 RESID 55 (K): C 177.150 177.150 177.599 -0.449 RESID 55 (K): CA 59.850 59.850 57.688 2.162 RESID 55 (K): CB 33.010 33.010 32.178 0.832 RESID 55 (K): H 8.860 8.860 8.705 0.155 RESID 56 (G): N 116.710 116.710 114.051 2.659 RESID 56 (G): C 173.430 173.430 173.449 -0.019 RESID 56 (G): CA 45.600 45.600 44.664 0.936 RESID 56 (G): H 8.950 8.950 8.738 0.212 RESID 57 (A): N 118.940 118.940 122.359 -3.419 RESID 57 (A): HA 4.630 4.630 4.710 -0.080 RESID 57 (A): C 174.570 174.570 175.268 -0.698 RESID 57 (A): CA 51.840 51.840 50.366 1.474 RESID 57 (A): CB 20.960 20.960 21.594 -0.634 RESID 57 (A): H 7.420 7.420 7.889 -0.469 RESID 58 (I): N 117.340 117.340 117.238 0.102 RESID 58 (I): HA 4.720 4.720 4.745 -0.025 RESID 58 (I): C 176.920 176.920 174.386 2.534 RESID 58 (I): CA 60.910 60.910 60.608 0.302 RESID 58 (I): CB 41.820 41.820 42.348 -0.528 RESID 58 (I): H 8.350 8.350 8.377 -0.027 RESID 59 (L): N 112.330 112.330 125.901 -13.571 RESID 59 (L): HA 4.220 4.220 4.835 -0.615 RESID 59 (L): C 174.530 174.530 174.694 -0.164 RESID 59 (L): CA 56.430 56.430 53.060 3.370 RESID 59 (L): CB 44.160 44.160 44.019 0.141 RESID 59 (L): H 8.430 8.430 8.991 -0.561 RESID 60 (Q): N 111.170 111.170 127.504 -16.334 RESID 60 (Q): HA 4.970 4.970 5.312 -0.342 RESID 60 (Q): C 172.980 172.980 174.263 -1.283 RESID 60 (Q): CA 56.720 56.720 53.805 2.915 RESID 60 (Q): CB 30.950 30.950 31.763 -0.813 RESID 60 (Q): H 9.490 9.490 8.474 1.016 RESID 61 (S): N 118.550 118.550 118.104 0.446 RESID 61 (S): HA 4.940 4.940 4.735 0.205 RESID 61 (S): C 174.370 174.370 174.720 -0.350 RESID 61 (S): CA 56.570 56.570 55.400 1.170 RESID 61 (S): CB 67.130 67.130 64.811 2.319 RESID 61 (S): H 8.800 8.800 8.959 -0.159 RESID 62 (S): N 120.910 120.910 119.438 1.472 RESID 62 (S): HA 4.540 4.540 4.319 0.221 RESID 62 (S): C 173.560 173.560 175.164 -1.604 RESID 62 (S): CA 59.270 59.270 60.662 -1.392 RESID 62 (S): CB 64.390 64.390 63.516 0.874 RESID 62 (S): H 8.900 8.900 8.703 0.197 RESID 63 (E): N 121.810 121.810 117.562 4.248 RESID 63 (E): HA 4.220 4.220 4.025 0.195 RESID 63 (E): C 176.030 176.030 176.577 -0.547 RESID 63 (E): CA 57.840 57.840 57.901 -0.061 RESID 63 (E): CB 32.170 32.170 28.688 3.482 RESID 63 (E): H 8.040 8.040 8.348 -0.308 RESID 64 (G): N 125.900 125.900 108.114 17.786 RESID 64 (G): CA 45.490 45.490 45.446 0.044 RESID 64 (G): H 8.200 8.200 8.796 -0.596 RESID 65 (P): HA 4.040 4.040 4.291 -0.251 RESID 65 (P): C 177.870 177.870 176.711 1.159 RESID 65 (P): CA 65.610 65.610 65.228 0.382 RESID 65 (P): CB 32.160 32.160 31.767 0.393 RESID 66 (F): N 112.970 112.970 112.935 0.035 RESID 66 (F): HA 4.920 4.920 4.888 0.032 RESID 66 (F): C 176.190 176.190 174.972 1.218 RESID 66 (F): CA 57.420 57.420 55.800 1.620 RESID 66 (F): CB 42.360 42.360 40.170 2.190 RESID 66 (F): H 8.490 8.490 7.816 0.674 RESID 67 (G): N 124.370 124.370 109.245 15.125 RESID 67 (G): C 172.480 172.480 172.678 -0.198 RESID 67 (G): CA 46.860 46.860 44.466 2.394 RESID 67 (G): H 6.940 6.940 7.512 -0.572 RESID 68 (H): N 117.820 117.820 118.910 -1.090 RESID 68 (H): HA 5.020 5.020 4.600 0.420 RESID 68 (H): C 173.790 173.790 173.360 0.430 RESID 68 (H): CA 58.230 58.230 55.118 3.111 RESID 68 (H): CB 36.120 36.120 32.341 3.779 RESID 68 (H): H 8.590 8.590 8.065 0.525 RESID 69 (V): N 116.830 116.830 122.766 -5.936 RESID 69 (V): HA 5.320 5.320 5.206 0.114 RESID 69 (V): C 173.060 173.060 173.424 -0.364 RESID 69 (V): CA 58.940 58.940 58.979 -0.039 RESID 69 (V): CB 37.700 37.700 33.588 4.112 RESID 69 (V): H 6.040 6.040 7.831 -1.791 RESID 70 (A): N 120.820 120.820 129.033 -8.213 RESID 70 (A): HA 4.510 4.510 4.753 -0.243 RESID 70 (A): C 173.870 173.870 175.387 -1.517 RESID 70 (A): CA 51.560 51.560 49.967 1.593 RESID 70 (A): CB 26.390 26.390 22.372 4.019 RESID 70 (A): H 8.890 8.890 8.888 0.002 RESID 71 (Y): N 121.640 121.640 126.915 -5.275 RESID 71 (Y): HA 4.890 4.890 4.619 0.271 RESID 71 (Y): C 174.620 174.620 174.458 0.162 RESID 71 (Y): CA 58.140 58.140 57.838 0.302 RESID 71 (Y): CB 42.850 42.850 39.473 3.377 RESID 71 (Y): H 9.310 9.310 8.621 0.689 RESID 72 (V): N 126.010 126.010 127.792 -1.782 RESID 72 (V): HA 3.880 3.880 3.977 -0.097 RESID 72 (V): C 174.250 174.250 175.760 -1.510 RESID 72 (V): CA 64.970 64.970 62.477 2.493 RESID 72 (V): CB 31.470 31.470 30.331 1.139 RESID 72 (V): H 8.230 8.230 8.816 -0.586 RESID 73 (E): N 112.690 112.690 128.217 -15.527 RESID 73 (E): HA 4.250 4.250 4.160 0.090 RESID 73 (E): C 178.020 178.020 175.964 2.056 RESID 73 (E): CA 58.400 58.400 57.221 1.179 RESID 73 (E): CB 31.050 31.050 30.764 0.286 RESID 73 (E): H 8.820 8.820 8.459 0.361 RESID 74 (S): N 125.880 125.880 110.603 15.277 RESID 74 (S): HA 4.330 4.330 4.492 -0.162 RESID 74 (S): C 172.030 172.030 171.771 0.259 RESID 74 (S): CA 59.220 59.220 57.948 1.272 RESID 74 (S): CB 65.620 65.620 65.541 0.079 RESID 74 (S): H 7.900 7.900 7.526 0.374 RESID 75 (V): N 122.760 122.760 122.298 0.462 RESID 75 (V): HA 4.320 4.320 4.187 0.133 RESID 75 (V): C 176.270 176.270 175.867 0.403 RESID 75 (V): CA 63.380 63.380 61.063 2.317 RESID 75 (V): CB 32.750 32.750 32.166 0.584 RESID 75 (V): H 8.400 8.400 8.552 -0.152 RESID 76 (N): N 125.270 125.270 125.702 -0.432 RESID 76 (N): HA 4.790 4.790 4.821 -0.031 RESID 76 (N): CA 54.260 54.260 52.682 1.578 RESID 76 (N): CB 39.960 39.960 39.418 0.542 RESID 76 (N): H 9.080 9.080 9.026 0.054 RESID 77 (S): HA 4.130 4.130 4.324 -0.194 RESID 77 (S): C 174.410 174.410 174.751 -0.341 RESID 77 (S): CA 62.670 62.670 60.708 1.962 RESID 77 (S): CB 63.600 63.600 63.101 0.499 RESID 78 (D): N 118.590 118.590 120.082 -1.492 RESID 78 (D): HA 4.580 4.580 4.712 -0.132 RESID 78 (D): C 176.790 176.790 176.799 -0.009 RESID 78 (D): CA 53.960 53.960 54.065 -0.105 RESID 78 (D): CB 40.880 40.880 40.666 0.214 RESID 78 (D): H 7.980 7.980 8.447 -0.467 RESID 79 (G): N 109.220 109.220 107.610 1.610 RESID 79 (G): C 173.470 173.470 173.048 0.422 RESID 79 (G): CA 46.050 46.050 45.163 0.888 RESID 79 (G): H 8.180 8.180 7.797 0.383 RESID 80 (S): N 114.200 114.200 115.475 -1.275 RESID 80 (S): HA 4.350 4.350 4.841 -0.491 RESID 80 (S): C 172.630 172.630 173.754 -1.124 RESID 80 (S): CA 59.580 59.580 57.161 2.419 RESID 80 (S): CB 65.710 65.710 65.664 0.046 RESID 80 (S): H 7.930 7.930 7.553 0.377 RESID 81 (V): N 118.060 118.060 122.779 -4.719 RESID 81 (V): HA 4.690 4.690 4.334 0.356 RESID 81 (V): C 175.220 175.220 175.811 -0.591 RESID 81 (V): CA 61.980 61.980 60.836 1.144 RESID 81 (V): CB 36.810 36.810 33.455 3.355 RESID 81 (V): H 8.820 8.820 8.907 -0.087 RESID 82 (T): N 125.170 125.170 125.042 0.128 RESID 82 (T): HA 5.190 5.190 4.941 0.249 RESID 82 (T): C 174.150 174.150 173.912 0.238 RESID 82 (T): CA 63.440 63.440 62.636 0.804 RESID 82 (T): CB 70.520 70.520 68.882 1.638 RESID 82 (T): H 9.020 9.020 9.046 -0.026 RESID 83 (I): N 120.970 120.970 124.099 -3.129 RESID 83 (I): HA 5.640 5.640 4.995 0.645 RESID 83 (I): C 175.030 175.030 173.837 1.193 RESID 83 (I): CA 59.440 59.440 58.815 0.625 RESID 83 (I): CB 42.170 42.170 40.858 1.312 RESID 83 (I): H 9.280 9.280 9.020 0.260 RESID 84 (S): N 115.430 115.430 120.145 -4.715 RESID 84 (S): HA 5.590 5.590 5.512 0.078 RESID 84 (S): C 173.130 173.130 173.266 -0.136 RESID 84 (S): CA 58.050 58.050 57.074 0.976 RESID 84 (S): CB 67.140 67.140 66.159 0.981 RESID 84 (S): H 9.600 9.600 9.016 0.584 RESID 85 (E): N 117.660 117.660 120.438 -2.778 RESID 85 (E): HA 5.180 5.180 4.648 0.532 RESID 85 (E): C 171.780 171.780 173.699 -1.919 RESID 85 (E): CA 54.880 54.880 54.502 0.379 RESID 85 (E): CB 33.540 33.540 33.179 0.361 RESID 85 (E): H 8.800 8.800 8.563 0.237 RESID 86 (M): N 118.950 118.950 120.090 -1.140 RESID 86 (M): HA 5.250 5.250 4.904 0.346 RESID 86 (M): C 175.010 175.010 176.268 -1.258 RESID 86 (M): CA 53.880 53.880 53.966 -0.086 RESID 86 (M): CB 38.240 38.240 35.232 3.008 RESID 86 (M): H 8.490 8.490 8.373 0.117 RESID 87 (N): N 116.670 116.670 126.451 -9.781 RESID 87 (N): HA 4.190 4.190 4.389 -0.199 RESID 87 (N): C 174.810 174.810 175.841 -1.031 RESID 87 (N): CA 54.520 54.520 56.607 -2.087 RESID 87 (N): CB 39.330 39.330 37.588 1.742 RESID 87 (N): H 8.250 8.250 8.883 -0.633 RESID 88 (Y): N 119.600 119.600 117.465 2.135 RESID 88 (Y): HA 4.290 4.290 4.125 0.165 RESID 88 (Y): C 175.620 175.620 174.927 0.693 RESID 88 (Y): CA 60.720 60.720 61.379 -0.659 RESID 88 (Y): CB 41.430 41.430 37.365 4.064 RESID 88 (Y): H 8.940 8.940 8.933 0.007 RESID 89 (S): N 113.120 113.120 114.245 -1.125 RESID 89 (S): HA 4.320 4.320 4.439 -0.119 RESID 89 (S): C 174.860 174.860 174.045 0.815 RESID 89 (S): CA 58.690 58.690 57.740 0.950 RESID 89 (S): CB 65.140 65.140 64.466 0.674 RESID 89 (S): H 8.060 8.060 7.961 0.099 RESID 90 (G): N 110.450 110.450 110.800 -0.350 RESID 90 (G): C 174.680 174.680 173.783 0.897 RESID 90 (G): CA 45.950 45.950 45.061 0.889 RESID 90 (G): H 8.180 8.180 7.954 0.226 RESID 91 (G): N 108.710 108.710 110.388 -1.678 RESID 91 (G): CA 45.880 45.880 42.863 3.017 RESID 91 (G): H 8.330 8.330 8.294 0.036 RESID 92 (P): HA 4.040 4.040 4.214 -0.174 RESID 92 (P): C 177.930 177.930 176.418 1.512 RESID 92 (P): CA 64.710 64.710 63.323 1.387 RESID 92 (P): CB 32.690 32.690 31.811 0.879 RESID 93 (F): N 113.220 113.220 119.111 -5.891 RESID 93 (F): HA 4.480 4.480 4.134 0.346 RESID 93 (F): C 174.490 174.490 175.903 -1.413 RESID 93 (F): CA 62.890 62.890 59.242 3.647 RESID 93 (F): CB 37.410 37.410 36.677 0.733 RESID 93 (F): H 8.350 8.350 8.493 -0.143 RESID 94 (S): N 115.680 115.680 118.200 -2.520 RESID 94 (S): HA 4.620 4.620 4.518 0.102 RESID 94 (S): C 174.290 174.290 174.272 0.018 RESID 94 (S): CA 59.150 59.150 58.657 0.493 RESID 94 (S): CB 64.690 64.690 62.961 1.729 RESID 94 (S): H 7.980 7.980 7.860 0.120 RESID 95 (V): N 112.520 112.520 129.102 -16.582 RESID 95 (V): HA 4.830 4.830 4.003 0.827 RESID 95 (V): C 175.770 175.770 176.046 -0.276 RESID 95 (V): CA 62.520 62.520 62.667 -0.147 RESID 95 (V): CB 34.010 34.010 30.085 3.925 RESID 95 (V): H 8.840 8.840 7.886 0.954 RESID 96 (S): N 122.260 122.260 125.479 -3.219 RESID 96 (S): HA 4.810 4.810 4.554 0.256 RESID 96 (S): C 172.250 172.250 173.145 -0.895 RESID 96 (S): CA 58.080 58.080 57.980 0.100 RESID 96 (S): CB 66.590 66.590 63.031 3.559 RESID 96 (S): H 9.190 9.190 8.804 0.386 RESID 97 (S): N 112.810 112.810 122.178 -9.368 RESID 97 (S): HA 5.620 5.620 5.153 0.467 RESID 97 (S): C 174.130 174.130 174.110 0.020 RESID 97 (S): CA 57.260 57.260 57.702 -0.442 RESID 97 (S): CB 66.740 66.740 64.113 2.627 RESID 97 (S): H 8.290 8.290 8.485 -0.195 RESID 98 (R): N 122.640 122.640 127.024 -4.384 RESID 98 (R): HA 4.650 4.650 4.690 -0.040 RESID 98 (R): C 174.030 174.030 174.401 -0.371 RESID 98 (R): CA 56.640 56.640 55.018 1.622 RESID 98 (R): CB 36.240 36.240 34.670 1.570 RESID 98 (R): H 8.380 8.380 8.970 -0.590 RESID 99 (T): N 118.220 118.220 119.054 -0.834 RESID 99 (T): HA 5.280 5.280 5.468 -0.188 RESID 99 (T): C 173.930 173.930 173.953 -0.023 RESID 99 (T): CA 62.820 62.820 61.458 1.362 RESID 99 (T): CB 71.360 71.360 70.119 1.241 RESID 99 (T): H 8.650 8.650 8.330 0.320 RESID 100 (I): N 112.130 112.130 128.115 -15.985 RESID 100 (I): HA 4.290 4.290 4.300 -0.010 RESID 100 (I): C 175.190 175.190 175.480 -0.290 RESID 100 (I): CA 60.340 60.340 58.624 1.716 RESID 100 (I): CB 40.390 40.390 37.427 2.963 RESID 100 (I): H 9.560 9.560 9.070 0.490 RESID 101 (S): N 121.940 121.940 123.306 -1.366 RESID 101 (S): HA 4.120 4.120 4.343 -0.223 RESID 101 (S): C 174.230 174.230 175.611 -1.381 RESID 101 (S): CA 59.450 59.450 57.874 1.576 RESID 101 (S): CB 65.410 65.410 64.243 1.167 RESID 101 (S): H 8.860 8.860 8.873 -0.013 RESID 102 (A): N 123.870 123.870 130.811 -6.941 RESID 102 (A): HA 3.910 3.910 3.971 -0.061 RESID 102 (A): C 170.440 170.440 179.513 -9.073 RESID 102 (A): CA 56.360 56.360 55.064 1.296 RESID 102 (A): CB 19.430 19.430 18.645 0.785 RESID 102 (A): H 8.860 8.860 9.006 -0.146 RESID 103 (S): N 109.980 109.980 114.053 -4.073 RESID 103 (S): HA 4.200 4.200 4.074 0.126 RESID 103 (S): C 176.050 176.050 176.201 -0.151 RESID 103 (S): CA 61.680 61.680 61.131 0.549 RESID 103 (S): CB 63.640 63.640 63.013 0.627 RESID 103 (S): H 8.180 8.180 7.822 0.358 RESID 104 (E): N 121.250 121.250 120.184 1.066 RESID 104 (E): HA 4.260 4.260 3.948 0.312 RESID 104 (E): C 178.240 178.240 177.699 0.541 RESID 104 (E): CA 57.960 57.960 58.115 -0.155 RESID 104 (E): CB 32.210 32.210 29.401 2.809 RESID 104 (E): H 7.560 7.560 7.577 -0.017 RESID 105 (A): N 121.520 121.520 121.939 -0.419 RESID 105 (A): HA 4.060 4.060 4.234 -0.174 RESID 105 (A): C 170.230 170.230 179.809 -9.579 RESID 105 (A): CA 57.080 57.080 54.740 2.340 RESID 105 (A): CB 19.320 19.320 18.306 1.014 RESID 105 (A): H 8.280 8.280 8.331 -0.051 RESID 106 (G): N 121.950 121.950 104.474 17.476 RESID 106 (G): C 174.110 174.110 174.821 -0.711 RESID 106 (G): CA 46.780 46.780 45.869 0.911 RESID 106 (G): H 8.360 8.360 8.026 0.334 RESID 107 (N): N 117.130 117.130 119.089 -1.959 RESID 107 (N): HA 4.480 4.480 4.513 -0.033 RESID 107 (N): C 175.110 175.110 175.536 -0.426 RESID 107 (N): CA 54.220 54.220 53.381 0.839 RESID 107 (N): CB 38.890 38.890 39.591 -0.701 RESID 107 (N): H 7.830 7.830 7.523 0.307 RESID 108 (Y): N 117.300 117.300 119.724 -2.424 RESID 108 (Y): HA 4.620 4.620 4.458 0.162 RESID 108 (Y): C 174.810 174.810 176.031 -1.221 RESID 108 (Y): CA 58.700 58.700 59.706 -1.006 RESID 108 (Y): CB 41.260 41.260 37.761 3.499 RESID 108 (Y): H 7.020 7.020 7.689 -0.669 RESID 109 (N): N 117.260 117.260 119.796 -2.536 RESID 109 (N): HA 5.020 5.020 5.152 -0.132 RESID 109 (N): C 173.590 173.590 174.230 -0.640 RESID 109 (N): CA 53.140 53.140 54.353 -1.213 RESID 109 (N): CB 41.590 41.590 40.279 1.311 RESID 109 (N): H 7.910 7.910 8.661 -0.751 RESID 110 (Y): N 117.410 117.410 115.656 1.754 RESID 110 (Y): HA 5.300 5.300 5.281 0.019 RESID 110 (Y): C 174.450 174.450 173.805 0.645 RESID 110 (Y): CA 57.740 57.740 55.675 2.065 RESID 110 (Y): CB 41.580 41.580 41.281 0.300 RESID 110 (Y): H 9.340 9.340 8.547 0.793 RESID 111 (I): N 123.080 123.080 117.575 5.505 RESID 111 (I): HA 4.360 4.360 4.461 -0.101 RESID 111 (I): C 175.250 175.250 174.303 0.947 RESID 111 (I): CA 61.530 61.530 59.699 1.831 RESID 111 (I): CB 40.560 40.560 39.944 0.616 RESID 111 (I): H 9.320 9.320 8.556 0.764 RESID 112 (H): N 109.020 109.020 125.434 -16.414 RESID 112 (H): HA 4.560 4.560 4.632 -0.072 RESID 112 (H): C 173.980 173.980 175.635 -1.655 RESID 112 (H): CA 57.550 57.550 55.328 2.222 RESID 112 (H): CB 31.350 31.350 32.687 -1.337 RESID 112 (H): H 8.710 8.710 8.610 0.100 N HA C CA CB H RESID 4 (I): 1.785 0.052 -1.024 0.944 2.630 0.274 RESID 5 (S): 2.873 ----- -0.965 -1.959 1.438 0.104 RESID 6 (H): ----- -0.021 ----- 1.332 0.521 ----- RESID 7 (S): 2.024 -0.088 -0.494 0.399 2.894 0.426 RESID 8 (G): 0.893 ----- 0.128 -0.114 ----- -0.166 RESID 9 (N): 3.533 -1.464 0.238 1.016 -1.833 0.477 RESID 10 (L): 4.050 -0.117 0.123 -0.187 -0.122 -1.750 RESID 11 (Y): 1.924 0.057 -3.121 0.500 -1.644 -0.804 RESID 12 (T): 1.849 -0.314 -0.187 0.262 0.909 -0.488 RESID 13 (A): -9.944 0.409 ----- 1.842 ----- 0.492 RESID 14 (G): 2.065 ----- -1.237 -0.970 ----- -1.516 RESID 15 (Q): -1.632 -0.018 -0.451 0.327 1.172 -0.633 RESID 16 (C): -2.515 0.287 0.177 -1.997 1.242 -0.087 RESID 17 (T): 1.316 -1.037 -2.020 -2.750 0.692 -1.145 RESID 18 (W): -0.583 -0.039 0.187 0.817 1.888 -0.888 RESID 19 (Y): -4.097 -0.006 -0.379 -1.268 3.525 -1.397 RESID 20 (V): -2.729 -0.542 -1.438 0.603 0.487 -0.477 RESID 21 (Y): -2.498 -0.653 -0.798 2.549 0.591 -0.133 RESID 22 (D): -3.097 0.182 -9.147 1.459 1.197 -1.039 RESID 23 (K): 3.257 -0.148 -0.189 0.025 -0.431 -0.064 RESID 24 (V): -2.206 0.364 0.832 0.019 0.561 0.064 RESID 25 (G): 3.212 ----- 0.502 2.002 ----- 0.275 RESID 26 (G): 15.212 ----- 0.116 1.538 ----- -0.182 RESID 27 (E): -1.475 0.114 -0.263 -0.126 0.164 -0.840 RESID 28 (I): 10.925 -0.194 ----- 0.426 0.700 -1.148 RESID 29 (G): ----- ----- -0.233 1.400 ----- ----- RESID 30 (S): 0.754 0.772 -0.773 0.002 3.919 1.108 RESID 31 (T): 7.219 0.038 1.354 0.073 0.396 -1.204 RESID 32 (W): 2.773 -0.066 -0.179 3.235 0.626 0.480 RESID 33 (G): 15.609 ----- 2.111 0.527 ----- 0.826 RESID 34 (N): -2.256 -0.839 -1.092 3.010 -0.997 0.355 RESID 35 (A): -1.861 -0.708 -9.044 0.835 2.122 -0.186 RESID 36 (N): -0.384 -0.444 -0.133 2.373 -1.695 0.128 RESID 37 (N): 2.087 0.029 1.141 2.196 2.566 0.954 RESID 38 (W): -5.276 -0.389 -0.975 1.175 0.946 0.600 RESID 39 (A): -1.422 -0.242 -1.107 1.218 0.359 -1.724 RESID 40 (A): 0.738 -0.215 -8.251 1.096 0.385 0.400 RESID 41 (A): 1.467 -0.321 -9.016 0.566 -0.759 -0.099 RESID 42 (A): -1.994 0.027 -9.272 0.542 1.603 -1.053 RESID 43 (Q): 0.592 0.100 -8.012 2.179 0.763 0.128 RESID 44 (G): 19.014 ----- -0.599 1.501 ----- 0.027 RESID 45 (A): -0.634 0.495 -0.112 0.678 1.180 0.084 RESID 46 (G): 17.862 ----- 1.051 1.865 ----- 0.205 RESID 47 (F): 0.476 -0.142 0.122 4.605 0.582 0.275 RESID 48 (T): 0.526 -0.356 -0.391 3.272 2.001 0.713 RESID 49 (V): -14.894 0.355 0.972 0.733 2.035 0.237 RESID 50 (N): -1.684 -0.384 0.457 0.796 -1.920 0.382 RESID 51 (H): -0.616 0.727 1.099 0.427 0.220 0.219 RESID 52 (T): 1.557 0.008 ----- 0.584 0.883 1.318 RESID 53 (P): ----- -1.330 -0.143 -0.358 1.298 ----- RESID 54 (S): -5.678 -0.222 -0.573 0.862 0.383 -2.092 RESID 55 (K): 0.782 -0.305 -0.449 2.162 0.832 0.155 RESID 56 (G): 2.659 ----- -0.019 0.936 ----- 0.212 RESID 57 (A): -3.419 -0.080 -0.698 1.474 -0.634 -0.469 RESID 58 (I): 0.102 -0.025 2.534 0.302 -0.528 -0.027 RESID 59 (L): -13.571 -0.615 -0.164 3.370 0.141 -0.561 RESID 60 (Q): -16.334 -0.342 -1.283 2.915 -0.813 1.016 RESID 61 (S): 0.446 0.205 -0.350 1.170 2.319 -0.159 RESID 62 (S): 1.472 0.221 -1.604 -1.392 0.874 0.197 RESID 63 (E): 4.248 0.195 -0.547 -0.061 3.482 -0.308 RESID 64 (G): 17.786 ----- ----- 0.044 ----- -0.596 RESID 65 (P): ----- -0.251 1.159 0.382 0.393 ----- RESID 66 (F): 0.035 0.032 1.218 1.620 2.190 0.674 RESID 67 (G): 15.125 ----- -0.198 2.394 ----- -0.572 RESID 68 (H): -1.090 0.420 0.430 3.111 3.779 0.525 RESID 69 (V): -5.936 0.114 -0.364 -0.039 4.112 -1.791 RESID 70 (A): -8.213 -0.243 -1.517 1.593 4.019 0.002 RESID 71 (Y): -5.275 0.271 0.162 0.302 3.377 0.689 RESID 72 (V): -1.782 -0.097 -1.510 2.493 1.139 -0.586 RESID 73 (E): -15.527 0.090 2.056 1.179 0.286 0.361 RESID 74 (S): 15.277 -0.162 0.259 1.272 0.079 0.374 RESID 75 (V): 0.462 0.133 0.403 2.317 0.584 -0.152 RESID 76 (N): -0.432 -0.031 ----- 1.578 0.542 0.054 RESID 77 (S): ----- -0.194 -0.341 1.962 0.499 ----- RESID 78 (D): -1.492 -0.132 -0.009 -0.105 0.214 -0.467 RESID 79 (G): 1.610 ----- 0.422 0.888 ----- 0.383 RESID 80 (S): -1.275 -0.491 -1.124 2.419 0.046 0.377 RESID 81 (V): -4.719 0.356 -0.591 1.144 3.355 -0.087 RESID 82 (T): 0.128 0.249 0.238 0.804 1.638 -0.026 RESID 83 (I): -3.129 0.645 1.193 0.625 1.312 0.260 RESID 84 (S): -4.715 0.078 -0.136 0.976 0.981 0.584 RESID 85 (E): -2.778 0.532 -1.919 0.379 0.361 0.237 RESID 86 (M): -1.140 0.346 -1.258 -0.086 3.008 0.117 RESID 87 (N): -9.781 -0.199 -1.031 -2.087 1.742 -0.633 RESID 88 (Y): 2.135 0.165 0.693 -0.659 4.064 0.007 RESID 89 (S): -1.125 -0.119 0.815 0.950 0.674 0.099 RESID 90 (G): -0.350 ----- 0.897 0.889 ----- 0.226 RESID 91 (G): -1.678 ----- ----- 3.017 ----- 0.036 RESID 92 (P): ----- -0.174 1.512 1.387 0.879 ----- RESID 93 (F): -5.891 0.346 -1.413 3.647 0.733 -0.143 RESID 94 (S): -2.520 0.102 0.018 0.493 1.729 0.120 RESID 95 (V): -16.582 0.827 -0.276 -0.147 3.925 0.954 RESID 96 (S): -3.219 0.256 -0.895 0.100 3.559 0.386 RESID 97 (S): -9.368 0.467 0.020 -0.442 2.627 -0.195 RESID 98 (R): -4.384 -0.040 -0.371 1.622 1.570 -0.590 RESID 99 (T): -0.834 -0.188 -0.023 1.362 1.241 0.320 RESID 100 (I): -15.985 -0.010 -0.290 1.716 2.963 0.490 RESID 101 (S): -1.366 -0.223 -1.381 1.576 1.167 -0.013 RESID 102 (A): -6.941 -0.061 -9.073 1.296 0.785 -0.146 RESID 103 (S): -4.073 0.126 -0.151 0.549 0.627 0.358 RESID 104 (E): 1.066 0.312 0.541 -0.155 2.809 -0.017 RESID 105 (A): -0.419 -0.174 -9.579 2.340 1.014 -0.051 RESID 106 (G): 17.476 ----- -0.711 0.911 ----- 0.334 RESID 107 (N): -1.959 -0.033 -0.426 0.839 -0.701 0.307 RESID 108 (Y): -2.424 0.162 -1.221 -1.006 3.499 -0.669 RESID 109 (N): -2.536 -0.132 -0.640 -1.213 1.311 -0.751 RESID 110 (Y): 1.754 0.019 0.645 2.065 0.300 0.793 RESID 111 (I): 5.505 -0.101 0.947 1.831 0.616 0.764 RESID 112 (H): -16.414 -0.072 -1.655 2.222 -1.337 0.100 DATA CS_STAT_INFO N RMS: 7.024 ppm Count: 103 Average Difference: 0.510 +/- 7.040 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 124 Average Difference: 0.021 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 2.657 ppm Count: 103 Average Difference: 0.859 +/- 2.527 ppm DATA CS_STAT_INFO CA RMS: 1.578 ppm Count: 110 Average Difference: -0.948 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.826 ppm Count: 94 Average Difference: -1.153 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 103 Average Difference: 0.059 +/- 0.659 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.491 0.019 RESID 3 (S): C 174.460 174.460 174.238 0.222 RESID 3 (S): CA 59.400 59.400 58.957 0.443 RESID 3 (S): CB 64.820 64.820 62.655 2.165 RESID 4 (I): N 121.890 121.890 121.066 0.824 RESID 4 (I): HA 4.210 4.210 4.171 0.039 RESID 4 (I): C 176.040 176.040 175.726 0.314 RESID 4 (I): CA 62.180 62.180 60.716 1.464 RESID 4 (I): CB 39.930 39.930 38.368 1.562 RESID 4 (I): H 8.180 8.180 8.210 -0.030 RESID 5 (S): N 119.230 119.230 115.731 3.499 RESID 5 (S): C 174.290 174.290 174.555 -0.265 RESID 5 (S): CA 59.140 59.140 57.684 1.456 RESID 5 (S): CB 64.930 64.930 63.956 0.974 RESID 5 (S): H 8.270 8.270 7.777 0.493 RESID 6 (H): HA 4.650 4.650 4.391 0.259 RESID 6 (H): CA 57.240 57.240 57.614 -0.374 RESID 6 (H): CB 31.150 31.150 30.045 1.105 RESID 7 (S): N 117.260 117.260 111.658 5.602 RESID 7 (S): HA 4.430 4.430 4.250 0.180 RESID 7 (S): C 174.890 174.890 175.398 -0.508 RESID 7 (S): CA 59.750 59.750 58.844 0.906 RESID 7 (S): CB 64.890 64.890 61.637 3.253 RESID 7 (S): H 8.360 8.360 8.164 0.196 RESID 8 (G): N 110.140 110.140 110.578 -0.438 RESID 8 (G): C 173.340 173.340 173.394 -0.054 RESID 8 (G): CA 45.920 45.920 45.468 0.452 RESID 8 (G): H 8.500 8.500 8.735 -0.235 RESID 9 (N): N 118.840 118.840 118.598 0.242 RESID 9 (N): HA 3.430 3.430 4.893 -1.463 RESID 9 (N): C 175.460 175.460 176.227 -0.767 RESID 9 (N): CA 53.400 53.400 51.683 1.717 RESID 9 (N): CB 38.780 38.780 40.130 -1.349 RESID 9 (N): H 8.280 8.280 8.023 0.257 RESID 10 (L): N 125.560 125.560 121.457 4.103 RESID 10 (L): HA 4.250 4.250 4.301 -0.051 RESID 10 (L): C 177.320 177.320 177.116 0.204 RESID 10 (L): CA 55.080 55.080 55.888 -0.808 RESID 10 (L): CB 42.110 42.110 42.202 -0.092 RESID 10 (L): H 6.850 6.850 8.322 -1.472 RESID 11 (Y): N 120.920 120.920 119.221 1.699 RESID 11 (Y): HA 4.350 4.350 4.458 -0.108 RESID 11 (Y): C 174.800 174.800 175.602 -0.802 RESID 11 (Y): CA 60.200 60.200 58.435 1.765 RESID 11 (Y): CB 38.520 38.520 40.094 -1.574 RESID 11 (Y): H 7.680 7.680 7.585 0.095 RESID 12 (T): N 118.320 118.320 116.163 2.157 RESID 12 (T): HA 3.680 3.680 4.007 -0.327 RESID 12 (T): C 173.180 173.180 173.778 -0.598 RESID 12 (T): CA 65.310 65.310 63.538 1.772 RESID 12 (T): CB 70.080 70.080 69.162 0.918 RESID 12 (T): H 8.320 8.320 7.516 0.804 RESID 13 (A): N 111.540 111.540 126.983 -15.443 RESID 13 (A): HA 3.690 3.690 2.689 1.001 RESID 13 (A): CA 53.700 53.700 52.155 1.545 RESID 13 (A): H 8.150 8.150 8.021 0.129 RESID 14 (G): N 109.410 109.410 108.640 0.770 RESID 14 (G): C 173.310 173.310 174.327 -1.017 RESID 14 (G): CA 44.150 44.150 44.926 -0.776 RESID 14 (G): H 4.990 4.990 6.797 -1.807 RESID 15 (Q): N 115.720 115.720 117.504 -1.784 RESID 15 (Q): HA 4.410 4.410 4.713 -0.303 RESID 15 (Q): C 176.310 176.310 176.641 -0.331 RESID 15 (Q): CA 55.570 55.570 54.450 1.120 RESID 15 (Q): CB 31.180 31.180 31.844 -0.664 RESID 15 (Q): H 7.170 7.170 7.392 -0.222 RESID 16 (C): N 118.020 118.020 119.687 -1.667 RESID 16 (C): HA 4.590 4.590 4.535 0.055 RESID 16 (C): C 176.730 176.730 177.175 -0.445 RESID 16 (C): CA 61.050 61.050 62.298 -1.248 RESID 16 (C): CB 28.600 28.600 27.600 1.000 RESID 16 (C): H 9.300 9.300 9.408 -0.108 RESID 17 (T): N 113.910 113.910 113.529 0.381 RESID 17 (T): HA 3.180 3.180 4.348 -1.168 RESID 17 (T): C 174.260 174.260 176.925 -2.665 RESID 17 (T): CA 62.800 62.800 65.922 -3.122 RESID 17 (T): CB 69.000 69.000 68.454 0.546 RESID 17 (T): H 7.300 7.300 8.630 -1.330 RESID 18 (W): N 123.650 123.650 124.909 -1.259 RESID 18 (W): HA 4.380 4.380 4.641 -0.261 RESID 18 (W): C 177.910 177.910 177.818 0.092 RESID 18 (W): CA 61.600 61.600 61.471 0.129 RESID 18 (W): CB 31.320 31.320 29.429 1.891 RESID 18 (W): H 6.640 6.640 7.847 -1.207 RESID 19 (Y): N 115.660 115.660 120.008 -4.348 RESID 19 (Y): HA 4.120 4.120 4.202 -0.082 RESID 19 (Y): C 177.170 177.170 177.542 -0.372 RESID 19 (Y): CA 61.370 61.370 62.132 -0.762 RESID 19 (Y): CB 42.110 42.110 38.545 3.565 RESID 19 (Y): H 7.680 7.680 9.195 -1.515 RESID 20 (V): N 116.740 116.740 119.544 -2.804 RESID 20 (V): HA 3.030 3.030 3.633 -0.603 RESID 20 (V): C 176.410 176.410 177.894 -1.484 RESID 20 (V): CA 68.360 68.360 67.702 0.658 RESID 20 (V): CB 32.210 32.210 31.751 0.459 RESID 20 (V): H 7.450 7.450 8.028 -0.578 RESID 21 (Y): N 118.550 118.550 121.116 -2.566 RESID 21 (Y): HA 3.560 3.560 4.211 -0.651 RESID 21 (Y): C 176.490 176.490 177.171 -0.681 RESID 21 (Y): CA 63.990 63.990 61.460 2.530 RESID 21 (Y): CB 38.970 38.970 38.404 0.566 RESID 21 (Y): H 8.370 8.370 7.966 0.404 RESID 22 (D): N 115.760 115.760 118.318 -2.558 RESID 22 (D): HA 4.260 4.260 4.032 0.228 RESID 22 (D): C 169.690 169.690 179.086 -9.396 RESID 22 (D): CA 58.010 58.010 57.229 0.781 RESID 22 (D): CB 41.770 41.770 40.465 1.305 RESID 22 (D): H 6.880 6.880 8.037 -1.157 RESID 23 (K): N 121.790 121.790 118.397 3.393 RESID 23 (K): HA 3.610 3.610 3.772 -0.162 RESID 23 (K): C 178.360 178.360 178.151 0.209 RESID 23 (K): CA 57.990 57.990 57.981 0.009 RESID 23 (K): CB 31.350 31.350 31.674 -0.324 RESID 23 (K): H 7.820 7.820 7.958 -0.138 RESID 24 (V): N 108.790 108.790 110.325 -1.535 RESID 24 (V): HA 4.390 4.390 4.209 0.181 RESID 24 (V): C 176.840 176.840 176.370 0.470 RESID 24 (V): CA 61.430 61.430 61.583 -0.153 RESID 24 (V): CB 31.690 31.690 31.098 0.592 RESID 24 (V): H 7.590 7.590 7.453 0.137 RESID 25 (G): N 110.620 110.620 108.901 1.719 RESID 25 (G): C 175.510 175.510 174.991 0.519 RESID 25 (G): CA 47.110 47.110 45.314 1.796 RESID 25 (G): H 7.680 7.680 7.479 0.201 RESID 26 (G): N 122.410 122.410 107.703 14.707 RESID 26 (G): C 174.470 174.470 173.770 0.700 RESID 26 (G): CA 46.440 46.440 44.876 1.564 RESID 26 (G): H 7.870 7.870 7.827 0.043 RESID 27 (E): N 116.720 116.720 118.182 -1.462 RESID 27 (E): HA 4.150 4.150 4.088 0.062 RESID 27 (E): C 175.810 175.810 175.995 -0.185 RESID 27 (E): CA 58.110 58.110 58.081 0.029 RESID 27 (E): CB 30.500 30.500 30.437 0.063 RESID 27 (E): H 6.650 6.650 7.593 -0.943 RESID 28 (I): N 125.210 125.210 115.690 9.520 RESID 28 (I): HA 4.040 4.040 4.379 -0.339 RESID 28 (I): CA 60.160 60.160 60.104 0.056 RESID 28 (I): CB 40.940 40.940 39.375 1.565 RESID 28 (I): H 6.330 6.330 7.543 -1.213 RESID 29 (G): C 174.050 174.050 174.250 -0.200 RESID 29 (G): CA 46.190 46.190 44.966 1.224 RESID 30 (S): N 115.530 115.530 114.891 0.639 RESID 30 (S): HA 4.140 4.140 3.198 0.942 RESID 30 (S): C 174.000 174.000 174.825 -0.825 RESID 30 (S): CA 60.180 60.180 59.938 0.242 RESID 30 (S): CB 65.150 65.150 61.639 3.511 RESID 30 (S): H 8.540 8.540 7.524 1.016 RESID 31 (T): N 124.440 124.440 117.448 6.992 RESID 31 (T): HA 4.460 4.460 4.378 0.082 RESID 31 (T): C 175.390 175.390 174.182 1.208 RESID 31 (T): CA 61.350 61.350 61.190 0.160 RESID 31 (T): CB 69.190 69.190 68.755 0.435 RESID 31 (T): H 7.070 7.070 8.077 -1.007 RESID 32 (W): N 121.120 121.120 118.765 2.355 RESID 32 (W): HA 4.470 4.470 4.490 -0.020 RESID 32 (W): C 175.720 175.720 176.154 -0.434 RESID 32 (W): CA 57.500 57.500 55.014 2.486 RESID 32 (W): CB 28.670 28.670 28.058 0.612 RESID 32 (W): H 7.750 7.750 7.232 0.518 RESID 33 (G): N 125.330 125.330 109.749 15.581 RESID 33 (G): C 175.520 175.520 173.628 1.892 RESID 33 (G): CA 46.390 46.390 45.705 0.685 RESID 33 (G): H 8.580 8.580 7.721 0.859 RESID 34 (N): N 118.870 118.870 121.889 -3.019 RESID 34 (N): HA 4.720 4.720 5.429 -0.709 RESID 34 (N): C 175.710 175.710 176.578 -0.868 RESID 34 (N): CA 54.630 54.630 52.115 2.515 RESID 34 (N): CB 40.050 40.050 41.569 -1.519 RESID 34 (N): H 8.780 8.780 8.303 0.477 RESID 35 (A): N 121.960 121.960 123.490 -1.530 RESID 35 (A): HA 2.920 2.920 3.588 -0.668 RESID 35 (A): C 169.710 169.710 178.785 -9.075 RESID 35 (A): CA 55.950 55.950 54.897 1.053 RESID 35 (A): CB 20.460 20.460 18.238 2.222 RESID 35 (A): H 8.750 8.750 8.662 0.088 RESID 36 (N): N 114.940 114.940 114.415 0.525 RESID 36 (N): HA 4.170 4.170 4.598 -0.428 RESID 36 (N): C 175.200 175.200 175.505 -0.305 RESID 36 (N): CA 55.930 55.930 53.736 2.194 RESID 36 (N): CB 36.690 36.690 38.548 -1.858 RESID 36 (N): H 8.410 8.410 8.409 0.001 RESID 37 (N): N 120.180 120.180 117.448 2.732 RESID 37 (N): HA 5.060 5.060 4.969 0.091 RESID 37 (N): C 176.530 176.530 175.352 1.178 RESID 37 (N): CA 54.250 54.250 52.233 2.017 RESID 37 (N): CB 41.720 41.720 39.391 2.329 RESID 37 (N): H 8.850 8.850 7.920 0.930 RESID 38 (W): N 118.410 118.410 123.139 -4.729 RESID 38 (W): HA 4.190 4.190 4.348 -0.158 RESID 38 (W): C 177.390 177.390 178.139 -0.749 RESID 38 (W): CA 63.450 63.450 62.424 1.026 RESID 38 (W): CB 29.680 29.680 28.803 0.877 RESID 38 (W): H 8.240 8.240 7.418 0.822 RESID 39 (A): N 118.400 118.400 119.911 -1.511 RESID 39 (A): HA 3.770 3.770 3.961 -0.191 RESID 39 (A): C 178.580 178.580 179.443 -0.863 RESID 39 (A): CA 56.760 56.760 55.611 1.149 RESID 39 (A): CB 18.020 18.020 17.591 0.429 RESID 39 (A): H 7.150 7.150 8.846 -1.696 RESID 40 (A): N 121.830 121.830 121.368 0.462 RESID 40 (A): HA 3.990 3.990 3.994 -0.004 RESID 40 (A): C 171.320 171.320 179.188 -7.868 RESID 40 (A): CA 55.610 55.610 54.486 1.124 RESID 40 (A): CB 18.840 18.840 18.375 0.465 RESID 40 (A): H 8.060 8.060 7.943 0.117 RESID 41 (A): N 122.200 122.200 120.668 1.532 RESID 41 (A): HA 3.630 3.630 3.936 -0.306 RESID 41 (A): C 170.110 170.110 179.234 -9.124 RESID 41 (A): CA 55.240 55.240 54.731 0.509 RESID 41 (A): CB 18.020 18.020 18.601 -0.581 RESID 41 (A): H 8.250 8.250 8.270 -0.020 RESID 42 (A): N 119.600 119.600 121.143 -1.543 RESID 42 (A): HA 3.270 3.270 3.401 -0.131 RESID 42 (A): C 170.160 170.160 179.697 -9.537 RESID 42 (A): CA 55.480 55.480 54.819 0.661 RESID 42 (A): CB 19.890 19.890 18.133 1.757 RESID 42 (A): H 7.710 7.710 8.738 -1.028 RESID 43 (Q): N 118.750 118.750 118.269 0.481 RESID 43 (Q): HA 4.340 4.340 3.987 0.353 RESID 43 (Q): C 170.980 170.980 179.008 -8.028 RESID 43 (Q): CA 60.200 60.200 57.989 2.211 RESID 43 (Q): CB 29.710 29.710 28.926 0.784 RESID 43 (Q): H 7.880 7.880 7.889 -0.009 RESID 44 (G): N 125.760 125.760 107.028 18.732 RESID 44 (G): C 174.300 174.300 174.779 -0.479 RESID 44 (G): CA 47.660 47.660 46.342 1.318 RESID 44 (G): H 8.010 8.010 8.075 -0.065 RESID 45 (A): N 121.480 121.480 122.528 -1.048 RESID 45 (A): HA 4.620 4.620 4.236 0.384 RESID 45 (A): C 177.190 177.190 177.530 -0.340 RESID 45 (A): CA 52.680 52.680 52.210 0.470 RESID 45 (A): CB 20.560 20.560 19.659 0.901 RESID 45 (A): H 7.540 7.540 7.440 0.100 RESID 46 (G): N 123.690 123.690 105.521 18.169 RESID 46 (G): C 174.980 174.980 173.948 1.032 RESID 46 (G): CA 46.540 46.540 44.571 1.969 RESID 46 (G): H 7.680 7.680 7.632 0.048 RESID 47 (F): N 119.960 119.960 120.002 -0.042 RESID 47 (F): HA 4.620 4.620 4.511 0.109 RESID 47 (F): C 176.120 176.120 175.858 0.262 RESID 47 (F): CA 59.000 59.000 55.098 3.902 RESID 47 (F): CB 40.350 40.350 39.347 1.003 RESID 47 (F): H 8.280 8.280 7.866 0.414 RESID 48 (T): N 120.680 120.680 119.054 1.626 RESID 48 (T): HA 4.190 4.190 4.385 -0.195 RESID 48 (T): C 173.000 173.000 172.551 0.449 RESID 48 (T): CA 65.150 65.150 62.359 2.791 RESID 48 (T): CB 70.530 70.530 68.720 1.810 RESID 48 (T): H 9.260 9.260 8.863 0.397 RESID 49 (V): N 111.320 111.320 127.058 -15.738 RESID 49 (V): HA 5.380 5.380 4.730 0.650 RESID 49 (V): C 175.570 175.570 173.673 1.897 RESID 49 (V): CA 61.510 61.510 60.260 1.250 RESID 49 (V): CB 34.960 34.960 35.204 -0.244 RESID 49 (V): H 8.560 8.560 8.352 0.208 RESID 50 (N): N 125.000 125.000 126.650 -1.650 RESID 50 (N): HA 4.800 4.800 5.221 -0.421 RESID 50 (N): C 174.270 174.270 173.529 0.741 RESID 50 (N): CA 53.430 53.430 52.405 1.025 RESID 50 (N): CB 39.100 39.100 40.994 -1.894 RESID 50 (N): H 9.010 9.010 8.383 0.627 RESID 51 (H): N 114.650 114.650 115.263 -0.613 RESID 51 (H): HA 5.760 5.760 5.251 0.509 RESID 51 (H): C 174.060 174.060 173.582 0.478 RESID 51 (H): CA 56.360 56.360 55.184 1.176 RESID 51 (H): CB 29.980 29.980 30.029 -0.049 RESID 51 (H): H 8.550 8.550 8.310 0.240 RESID 52 (T): N 119.910 119.910 118.880 1.030 RESID 52 (T): HA 4.600 4.600 4.682 -0.082 RESID 52 (T): CA 60.140 60.140 60.463 -0.323 RESID 52 (T): CB 71.890 71.890 70.916 0.974 RESID 52 (T): H 8.500 8.500 8.156 0.344 RESID 53 (P): HA 2.920 2.920 4.141 -1.221 RESID 53 (P): C 175.410 175.410 175.143 0.267 RESID 53 (P): CA 62.460 62.460 62.813 -0.353 RESID 53 (P): CB 33.410 33.410 32.164 1.246 RESID 54 (S): N 108.990 108.990 115.129 -6.139 RESID 54 (S): HA 4.300 4.300 4.449 -0.149 RESID 54 (S): C 172.380 172.380 173.150 -0.770 RESID 54 (S): CA 58.270 58.270 57.247 1.023 RESID 54 (S): CB 66.620 66.620 65.506 1.114 RESID 54 (S): H 6.000 6.000 7.824 -1.824 RESID 55 (K): N 124.470 124.470 125.787 -1.317 RESID 55 (K): HA 3.500 3.500 3.769 -0.269 RESID 55 (K): C 177.150 177.150 177.692 -0.542 RESID 55 (K): CA 59.850 59.850 57.718 2.131 RESID 55 (K): CB 33.010 33.010 31.964 1.046 RESID 55 (K): H 8.860 8.860 8.800 0.060 RESID 56 (G): N 116.710 116.710 114.327 2.383 RESID 56 (G): C 173.430 173.430 173.404 0.026 RESID 56 (G): CA 45.600 45.600 44.750 0.850 RESID 56 (G): H 8.950 8.950 8.527 0.423 RESID 57 (A): N 118.940 118.940 121.827 -2.887 RESID 57 (A): HA 4.630 4.630 4.808 -0.178 RESID 57 (A): C 174.570 174.570 175.136 -0.566 RESID 57 (A): CA 51.840 51.840 50.385 1.455 RESID 57 (A): CB 20.960 20.960 22.219 -1.259 RESID 57 (A): H 7.420 7.420 7.728 -0.308 RESID 58 (I): N 117.340 117.340 117.205 0.135 RESID 58 (I): HA 4.720 4.720 4.573 0.147 RESID 58 (I): C 176.920 176.920 174.250 2.670 RESID 58 (I): CA 60.910 60.910 60.533 0.377 RESID 58 (I): CB 41.820 41.820 41.964 -0.144 RESID 58 (I): H 8.350 8.350 8.619 -0.269 RESID 59 (L): N 112.330 112.330 126.064 -13.734 RESID 59 (L): HA 4.220 4.220 4.769 -0.549 RESID 59 (L): C 174.530 174.530 175.030 -0.500 RESID 59 (L): CA 56.430 56.430 54.335 2.095 RESID 59 (L): CB 44.160 44.160 43.834 0.326 RESID 59 (L): H 8.430 8.430 8.900 -0.470 RESID 60 (Q): N 111.170 111.170 126.639 -15.469 RESID 60 (Q): HA 4.970 4.970 5.295 -0.325 RESID 60 (Q): C 172.980 172.980 173.905 -0.925 RESID 60 (Q): CA 56.720 56.720 53.875 2.845 RESID 60 (Q): CB 30.950 30.950 33.188 -2.238 RESID 60 (Q): H 9.490 9.490 9.179 0.311 RESID 61 (S): N 118.550 118.550 120.776 -2.226 RESID 61 (S): HA 4.940 4.940 4.939 0.001 RESID 61 (S): C 174.370 174.370 174.551 -0.181 RESID 61 (S): CA 56.570 56.570 56.316 0.254 RESID 61 (S): CB 67.130 67.130 65.069 2.061 RESID 61 (S): H 8.800 8.800 8.726 0.074 RESID 62 (S): N 120.910 120.910 120.705 0.205 RESID 62 (S): HA 4.540 4.540 4.387 0.153 RESID 62 (S): C 173.560 173.560 175.143 -1.583 RESID 62 (S): CA 59.270 59.270 59.777 -0.507 RESID 62 (S): CB 64.390 64.390 63.351 1.039 RESID 62 (S): H 8.900 8.900 8.859 0.041 RESID 63 (E): N 121.810 121.810 119.678 2.132 RESID 63 (E): HA 4.220 4.220 4.519 -0.299 RESID 63 (E): C 176.030 176.030 176.155 -0.125 RESID 63 (E): CA 57.840 57.840 55.867 1.973 RESID 63 (E): CB 32.170 32.170 30.970 1.200 RESID 63 (E): H 8.040 8.040 7.675 0.365 RESID 64 (G): N 125.900 125.900 107.780 18.120 RESID 64 (G): CA 45.490 45.490 44.401 1.089 RESID 64 (G): H 8.200 8.200 8.251 -0.051 RESID 65 (P): HA 4.040 4.040 4.411 -0.371 RESID 65 (P): C 177.870 177.870 176.187 1.683 RESID 65 (P): CA 65.610 65.610 64.839 0.771 RESID 65 (P): CB 32.160 32.160 32.142 0.018 RESID 66 (F): N 112.970 112.970 113.420 -0.450 RESID 66 (F): HA 4.920 4.920 4.816 0.104 RESID 66 (F): C 176.190 176.190 174.923 1.267 RESID 66 (F): CA 57.420 57.420 55.281 2.139 RESID 66 (F): CB 42.360 42.360 39.284 3.076 RESID 66 (F): H 8.490 8.490 7.802 0.688 RESID 67 (G): N 124.370 124.370 109.070 15.300 RESID 67 (G): C 172.480 172.480 172.571 -0.091 RESID 67 (G): CA 46.860 46.860 44.407 2.453 RESID 67 (G): H 6.940 6.940 7.415 -0.475 RESID 68 (H): N 117.820 117.820 120.116 -2.296 RESID 68 (H): HA 5.020 5.020 4.827 0.193 RESID 68 (H): C 173.790 173.790 173.551 0.239 RESID 68 (H): CA 58.230 58.230 54.875 3.355 RESID 68 (H): CB 36.120 36.120 32.074 4.046 RESID 68 (H): H 8.590 8.590 7.971 0.619 RESID 69 (V): N 116.830 116.830 123.170 -6.340 RESID 69 (V): HA 5.320 5.320 5.106 0.214 RESID 69 (V): C 173.060 173.060 173.572 -0.512 RESID 69 (V): CA 58.940 58.940 59.026 -0.086 RESID 69 (V): CB 37.700 37.700 32.961 4.739 RESID 69 (V): H 6.040 6.040 7.913 -1.873 RESID 70 (A): N 120.820 120.820 129.132 -8.312 RESID 70 (A): HA 4.510 4.510 4.772 -0.262 RESID 70 (A): C 173.870 173.870 175.362 -1.492 RESID 70 (A): CA 51.560 51.560 49.934 1.626 RESID 70 (A): CB 26.390 26.390 21.928 4.462 RESID 70 (A): H 8.890 8.890 8.661 0.229 RESID 71 (Y): N 121.640 121.640 126.773 -5.133 RESID 71 (Y): HA 4.890 4.890 4.436 0.454 RESID 71 (Y): C 174.620 174.620 174.205 0.415 RESID 71 (Y): CA 58.140 58.140 58.519 -0.379 RESID 71 (Y): CB 42.850 42.850 39.591 3.259 RESID 71 (Y): H 9.310 9.310 8.373 0.937 RESID 72 (V): N 126.010 126.010 128.730 -2.720 RESID 72 (V): HA 3.880 3.880 3.806 0.074 RESID 72 (V): C 174.250 174.250 175.640 -1.390 RESID 72 (V): CA 64.970 64.970 62.629 2.341 RESID 72 (V): CB 31.470 31.470 31.060 0.410 RESID 72 (V): H 8.230 8.230 8.553 -0.323 RESID 73 (E): N 112.690 112.690 128.197 -15.507 RESID 73 (E): HA 4.250 4.250 4.181 0.069 RESID 73 (E): C 178.020 178.020 176.689 1.331 RESID 73 (E): CA 58.400 58.400 58.510 -0.109 RESID 73 (E): CB 31.050 31.050 30.384 0.666 RESID 73 (E): H 8.820 8.820 8.399 0.421 RESID 74 (S): N 125.880 125.880 109.839 16.041 RESID 74 (S): HA 4.330 4.330 4.434 -0.104 RESID 74 (S): C 172.030 172.030 171.758 0.272 RESID 74 (S): CA 59.220 59.220 57.986 1.234 RESID 74 (S): CB 65.620 65.620 64.735 0.885 RESID 74 (S): H 7.900 7.900 7.713 0.187 RESID 75 (V): N 122.760 122.760 123.089 -0.329 RESID 75 (V): HA 4.320 4.320 4.122 0.198 RESID 75 (V): C 176.270 176.270 175.705 0.565 RESID 75 (V): CA 63.380 63.380 61.164 2.216 RESID 75 (V): CB 32.750 32.750 32.127 0.623 RESID 75 (V): H 8.400 8.400 8.371 0.029 RESID 76 (N): N 125.270 125.270 125.586 -0.316 RESID 76 (N): HA 4.790 4.790 4.689 0.101 RESID 76 (N): CA 54.260 54.260 53.076 1.184 RESID 76 (N): CB 39.960 39.960 39.350 0.610 RESID 76 (N): H 9.080 9.080 8.869 0.211 RESID 77 (S): HA 4.130 4.130 4.252 -0.122 RESID 77 (S): C 174.410 174.410 174.650 -0.240 RESID 77 (S): CA 62.670 62.670 60.295 2.375 RESID 77 (S): CB 63.600 63.600 63.229 0.371 RESID 78 (D): N 118.590 118.590 118.676 -0.086 RESID 78 (D): HA 4.580 4.580 4.563 0.017 RESID 78 (D): C 176.790 176.790 177.052 -0.262 RESID 78 (D): CA 53.960 53.960 54.432 -0.472 RESID 78 (D): CB 40.880 40.880 40.968 -0.087 RESID 78 (D): H 7.980 7.980 8.101 -0.121 RESID 79 (G): N 109.220 109.220 107.472 1.748 RESID 79 (G): C 173.470 173.470 174.271 -0.801 RESID 79 (G): CA 46.050 46.050 44.557 1.493 RESID 79 (G): H 8.180 8.180 7.568 0.612 RESID 80 (S): N 114.200 114.200 119.282 -5.082 RESID 80 (S): HA 4.350 4.350 4.619 -0.269 RESID 80 (S): C 172.630 172.630 173.848 -1.218 RESID 80 (S): CA 59.580 59.580 59.761 -0.181 RESID 80 (S): CB 65.710 65.710 64.024 1.686 RESID 80 (S): H 7.930 7.930 8.467 -0.537 RESID 81 (V): N 118.060 118.060 124.166 -6.106 RESID 81 (V): HA 4.690 4.690 4.248 0.442 RESID 81 (V): C 175.220 175.220 175.499 -0.279 RESID 81 (V): CA 61.980 61.980 60.984 0.995 RESID 81 (V): CB 36.810 36.810 32.861 3.949 RESID 81 (V): H 8.820 8.820 9.059 -0.239 RESID 82 (T): N 125.170 125.170 124.413 0.757 RESID 82 (T): HA 5.190 5.190 4.502 0.688 RESID 82 (T): C 174.150 174.150 173.950 0.200 RESID 82 (T): CA 63.440 63.440 63.194 0.246 RESID 82 (T): CB 70.520 70.520 68.498 2.022 RESID 82 (T): H 9.020 9.020 8.845 0.175 RESID 83 (I): N 120.970 120.970 123.209 -2.239 RESID 83 (I): HA 5.640 5.640 5.140 0.500 RESID 83 (I): C 175.030 175.030 174.380 0.650 RESID 83 (I): CA 59.440 59.440 58.588 0.852 RESID 83 (I): CB 42.170 42.170 41.337 0.833 RESID 83 (I): H 9.280 9.280 7.682 1.598 RESID 84 (S): N 115.430 115.430 116.568 -1.138 RESID 84 (S): HA 5.590 5.590 4.898 0.692 RESID 84 (S): C 173.130 173.130 172.900 0.230 RESID 84 (S): CA 58.050 58.050 57.336 0.714 RESID 84 (S): CB 67.140 67.140 64.737 2.403 RESID 84 (S): H 9.600 9.600 8.901 0.699 RESID 85 (E): N 117.660 117.660 126.259 -8.599 RESID 85 (E): HA 5.180 5.180 4.924 0.256 RESID 85 (E): C 171.780 171.780 174.344 -2.564 RESID 85 (E): CA 54.880 54.880 54.664 0.216 RESID 85 (E): CB 33.540 33.540 32.520 1.020 RESID 85 (E): H 8.800 8.800 8.168 0.632 RESID 86 (M): N 118.950 118.950 127.742 -8.792 RESID 86 (M): HA 5.250 5.250 4.279 0.971 RESID 86 (M): C 175.010 175.010 176.203 -1.193 RESID 86 (M): CA 53.880 53.880 56.847 -2.967 RESID 86 (M): CB 38.240 38.240 33.036 5.204 RESID 86 (M): H 8.490 8.490 8.741 -0.251 RESID 87 (N): N 116.670 116.670 126.472 -9.802 RESID 87 (N): HA 4.190 4.190 4.413 -0.223 RESID 87 (N): C 174.810 174.810 175.844 -1.034 RESID 87 (N): CA 54.520 54.520 56.274 -1.754 RESID 87 (N): CB 39.330 39.330 37.476 1.854 RESID 87 (N): H 8.250 8.250 9.396 -1.146 RESID 88 (Y): N 119.600 119.600 120.657 -1.057 RESID 88 (Y): HA 4.290 4.290 4.419 -0.129 RESID 88 (Y): C 175.620 175.620 174.637 0.983 RESID 88 (Y): CA 60.720 60.720 59.581 1.139 RESID 88 (Y): CB 41.430 41.430 36.940 4.490 RESID 88 (Y): H 8.940 8.940 8.622 0.318 RESID 89 (S): N 113.120 113.120 112.246 0.874 RESID 89 (S): HA 4.320 4.320 4.061 0.259 RESID 89 (S): C 174.860 174.860 174.087 0.773 RESID 89 (S): CA 58.690 58.690 59.273 -0.583 RESID 89 (S): CB 65.140 65.140 61.888 3.252 RESID 89 (S): H 8.060 8.060 8.392 -0.332 RESID 90 (G): N 110.450 110.450 107.635 2.815 RESID 90 (G): C 174.680 174.680 173.615 1.065 RESID 90 (G): CA 45.950 45.950 45.578 0.372 RESID 90 (G): H 8.180 8.180 8.606 -0.426 RESID 91 (G): N 108.710 108.710 109.697 -0.987 RESID 91 (G): CA 45.880 45.880 43.544 2.336 RESID 91 (G): H 8.330 8.330 7.804 0.526 RESID 92 (P): HA 4.040 4.040 4.126 -0.086 RESID 92 (P): C 177.930 177.930 176.416 1.514 RESID 92 (P): CA 64.710 64.710 64.067 0.643 RESID 92 (P): CB 32.690 32.690 31.484 1.206 RESID 93 (F): N 113.220 113.220 118.906 -5.686 RESID 93 (F): HA 4.480 4.480 4.139 0.341 RESID 93 (F): C 174.490 174.490 175.849 -1.359 RESID 93 (F): CA 62.890 62.890 59.296 3.594 RESID 93 (F): CB 37.410 37.410 37.284 0.126 RESID 93 (F): H 8.350 8.350 7.979 0.371 RESID 94 (S): N 115.680 115.680 118.084 -2.404 RESID 94 (S): HA 4.620 4.620 4.456 0.164 RESID 94 (S): C 174.290 174.290 175.275 -0.985 RESID 94 (S): CA 59.150 59.150 58.707 0.443 RESID 94 (S): CB 64.690 64.690 62.898 1.792 RESID 94 (S): H 7.980 7.980 8.445 -0.465 RESID 95 (V): N 112.520 112.520 127.380 -14.860 RESID 95 (V): HA 4.830 4.830 3.819 1.011 RESID 95 (V): C 175.770 175.770 174.667 1.103 RESID 95 (V): CA 62.520 62.520 62.703 -0.183 RESID 95 (V): CB 34.010 34.010 31.682 2.328 RESID 95 (V): H 8.840 8.840 7.977 0.863 RESID 96 (S): N 122.260 122.260 125.495 -3.235 RESID 96 (S): HA 4.810 4.810 4.659 0.151 RESID 96 (S): C 172.250 172.250 173.508 -1.258 RESID 96 (S): CA 58.080 58.080 58.363 -0.283 RESID 96 (S): CB 66.590 66.590 64.264 2.325 RESID 96 (S): H 9.190 9.190 8.844 0.346 RESID 97 (S): N 112.810 112.810 119.156 -6.346 RESID 97 (S): HA 5.620 5.620 4.624 0.996 RESID 97 (S): C 174.130 174.130 174.731 -0.601 RESID 97 (S): CA 57.260 57.260 57.698 -0.438 RESID 97 (S): CB 66.740 66.740 64.433 2.307 RESID 97 (S): H 8.290 8.290 8.380 -0.090 RESID 98 (R): N 122.640 122.640 125.911 -3.271 RESID 98 (R): HA 4.650 4.650 4.582 0.068 RESID 98 (R): C 174.030 174.030 174.927 -0.897 RESID 98 (R): CA 56.640 56.640 55.077 1.563 RESID 98 (R): CB 36.240 36.240 33.726 2.514 RESID 98 (R): H 8.380 8.380 8.604 -0.224 RESID 99 (T): N 118.220 118.220 120.065 -1.845 RESID 99 (T): HA 5.280 5.280 4.695 0.585 RESID 99 (T): C 173.930 173.930 174.189 -0.259 RESID 99 (T): CA 62.820 62.820 62.130 0.690 RESID 99 (T): CB 71.360 71.360 68.970 2.390 RESID 99 (T): H 8.650 8.650 8.475 0.175 RESID 100 (I): N 112.130 112.130 129.526 -17.396 RESID 100 (I): HA 4.290 4.290 4.106 0.184 RESID 100 (I): C 175.190 175.190 175.551 -0.361 RESID 100 (I): CA 60.340 60.340 59.280 1.060 RESID 100 (I): CB 40.390 40.390 35.853 4.537 RESID 100 (I): H 9.560 9.560 8.367 1.193 RESID 101 (S): N 121.940 121.940 123.409 -1.469 RESID 101 (S): HA 4.120 4.120 4.532 -0.412 RESID 101 (S): C 174.230 174.230 175.795 -1.565 RESID 101 (S): CA 59.450 59.450 56.819 2.631 RESID 101 (S): CB 65.410 65.410 65.252 0.158 RESID 101 (S): H 8.860 8.860 8.620 0.240 RESID 102 (A): N 123.870 123.870 128.352 -4.482 RESID 102 (A): HA 3.910 3.910 4.042 -0.132 RESID 102 (A): C 170.440 170.440 179.602 -9.162 RESID 102 (A): CA 56.360 56.360 54.821 1.539 RESID 102 (A): CB 19.430 19.430 18.446 0.984 RESID 102 (A): H 8.860 8.860 8.912 -0.052 RESID 103 (S): N 109.980 109.980 113.669 -3.689 RESID 103 (S): HA 4.200 4.200 4.146 0.054 RESID 103 (S): C 176.050 176.050 176.126 -0.076 RESID 103 (S): CA 61.680 61.680 61.145 0.535 RESID 103 (S): CB 63.640 63.640 63.002 0.638 RESID 103 (S): H 8.180 8.180 7.884 0.296 RESID 104 (E): N 121.250 121.250 119.706 1.544 RESID 104 (E): HA 4.260 4.260 4.329 -0.069 RESID 104 (E): C 178.240 178.240 178.657 -0.417 RESID 104 (E): CA 57.960 57.960 57.946 0.014 RESID 104 (E): CB 32.210 32.210 29.923 2.287 RESID 104 (E): H 7.560 7.560 7.645 -0.085 RESID 105 (A): N 121.520 121.520 123.526 -2.006 RESID 105 (A): HA 4.060 4.060 4.287 -0.227 RESID 105 (A): C 170.230 170.230 179.314 -9.084 RESID 105 (A): CA 57.080 57.080 54.840 2.240 RESID 105 (A): CB 19.320 19.320 18.198 1.122 RESID 105 (A): H 8.280 8.280 8.458 -0.178 RESID 106 (G): N 121.950 121.950 105.384 16.566 RESID 106 (G): C 174.110 174.110 174.951 -0.841 RESID 106 (G): CA 46.780 46.780 45.607 1.173 RESID 106 (G): H 8.360 8.360 8.099 0.261 RESID 107 (N): N 117.130 117.130 119.434 -2.304 RESID 107 (N): HA 4.480 4.480 4.470 0.010 RESID 107 (N): C 175.110 175.110 175.129 -0.019 RESID 107 (N): CA 54.220 54.220 53.980 0.240 RESID 107 (N): CB 38.890 38.890 39.395 -0.506 RESID 107 (N): H 7.830 7.830 7.671 0.159 RESID 108 (Y): N 117.300 117.300 118.411 -1.111 RESID 108 (Y): HA 4.620 4.620 4.577 0.043 RESID 108 (Y): C 174.810 174.810 175.728 -0.918 RESID 108 (Y): CA 58.700 58.700 59.077 -0.377 RESID 108 (Y): CB 41.260 41.260 38.898 2.362 RESID 108 (Y): H 7.020 7.020 7.509 -0.489 RESID 109 (N): N 117.260 117.260 118.574 -1.314 RESID 109 (N): HA 5.020 5.020 5.219 -0.199 RESID 109 (N): C 173.590 173.590 174.180 -0.590 RESID 109 (N): CA 53.140 53.140 52.591 0.549 RESID 109 (N): CB 41.590 41.590 40.739 0.851 RESID 109 (N): H 7.910 7.910 8.939 -1.029 RESID 110 (Y): N 117.410 117.410 114.855 2.555 RESID 110 (Y): HA 5.300 5.300 5.411 -0.111 RESID 110 (Y): C 174.450 174.450 173.562 0.888 RESID 110 (Y): CA 57.740 57.740 56.184 1.556 RESID 110 (Y): CB 41.580 41.580 40.978 0.602 RESID 110 (Y): H 9.340 9.340 9.341 -0.001 RESID 111 (I): N 123.080 123.080 120.493 2.587 RESID 111 (I): HA 4.360 4.360 4.755 -0.395 RESID 111 (I): C 175.250 175.250 174.333 0.917 RESID 111 (I): CA 61.530 61.530 59.966 1.564 RESID 111 (I): CB 40.560 40.560 39.118 1.442 RESID 111 (I): H 9.320 9.320 8.607 0.713 RESID 112 (H): N 109.020 109.020 122.095 -13.075 RESID 112 (H): HA 4.560 4.560 4.989 -0.429 RESID 112 (H): C 173.980 173.980 174.072 -0.092 RESID 112 (H): CA 57.550 57.550 53.942 3.608 RESID 112 (H): CB 31.350 31.350 32.418 -1.068 RESID 112 (H): H 8.710 8.710 8.694 0.016 N HA C CA CB H RESID 4 (I): 0.824 0.039 0.314 1.464 1.562 -0.030 RESID 5 (S): 3.499 ----- -0.265 1.456 0.974 0.493 RESID 6 (H): ----- 0.259 ----- -0.374 1.105 ----- RESID 7 (S): 5.602 0.180 -0.508 0.906 3.253 0.196 RESID 8 (G): -0.438 ----- -0.054 0.452 ----- -0.235 RESID 9 (N): 0.242 -1.463 -0.767 1.717 -1.349 0.257 RESID 10 (L): 4.103 -0.051 0.204 -0.808 -0.092 -1.472 RESID 11 (Y): 1.699 -0.108 -0.802 1.765 -1.574 0.095 RESID 12 (T): 2.157 -0.327 -0.598 1.772 0.918 0.804 RESID 13 (A): -15.443 1.001 ----- 1.545 ----- 0.129 RESID 14 (G): 0.770 ----- -1.017 -0.776 ----- -1.807 RESID 15 (Q): -1.784 -0.303 -0.331 1.120 -0.664 -0.222 RESID 16 (C): -1.667 0.055 -0.445 -1.248 1.000 -0.108 RESID 17 (T): 0.381 -1.168 -2.665 -3.122 0.546 -1.330 RESID 18 (W): -1.259 -0.261 0.092 0.129 1.891 -1.207 RESID 19 (Y): -4.348 -0.082 -0.372 -0.762 3.565 -1.515 RESID 20 (V): -2.804 -0.603 -1.484 0.658 0.459 -0.578 RESID 21 (Y): -2.566 -0.651 -0.681 2.530 0.566 0.404 RESID 22 (D): -2.558 0.228 -9.396 0.781 1.305 -1.157 RESID 23 (K): 3.393 -0.162 0.209 0.009 -0.324 -0.138 RESID 24 (V): -1.535 0.181 0.470 -0.153 0.592 0.137 RESID 25 (G): 1.719 ----- 0.519 1.796 ----- 0.201 RESID 26 (G): 14.707 ----- 0.700 1.564 ----- 0.043 RESID 27 (E): -1.462 0.062 -0.185 0.029 0.063 -0.943 RESID 28 (I): 9.520 -0.339 ----- 0.056 1.565 -1.213 RESID 29 (G): ----- ----- -0.200 1.224 ----- ----- RESID 30 (S): 0.639 0.942 -0.825 0.242 3.511 1.016 RESID 31 (T): 6.992 0.082 1.208 0.160 0.435 -1.007 RESID 32 (W): 2.355 -0.020 -0.434 2.486 0.612 0.518 RESID 33 (G): 15.581 ----- 1.892 0.685 ----- 0.859 RESID 34 (N): -3.019 -0.709 -0.868 2.515 -1.519 0.477 RESID 35 (A): -1.530 -0.668 -9.075 1.053 2.222 0.088 RESID 36 (N): 0.525 -0.428 -0.305 2.194 -1.858 0.001 RESID 37 (N): 2.732 0.091 1.178 2.017 2.329 0.930 RESID 38 (W): -4.729 -0.158 -0.749 1.026 0.877 0.822 RESID 39 (A): -1.511 -0.191 -0.863 1.149 0.429 -1.696 RESID 40 (A): 0.462 -0.004 -7.868 1.124 0.465 0.117 RESID 41 (A): 1.532 -0.306 -9.124 0.509 -0.581 -0.020 RESID 42 (A): -1.543 -0.131 -9.537 0.661 1.757 -1.028 RESID 43 (Q): 0.481 0.353 -8.028 2.211 0.784 -0.009 RESID 44 (G): 18.732 ----- -0.479 1.318 ----- -0.065 RESID 45 (A): -1.048 0.384 -0.340 0.470 0.901 0.100 RESID 46 (G): 18.169 ----- 1.032 1.969 ----- 0.048 RESID 47 (F): -0.042 0.109 0.262 3.902 1.003 0.414 RESID 48 (T): 1.626 -0.195 0.449 2.791 1.810 0.397 RESID 49 (V): -15.738 0.650 1.897 1.250 -0.244 0.208 RESID 50 (N): -1.650 -0.421 0.741 1.025 -1.894 0.627 RESID 51 (H): -0.613 0.509 0.478 1.176 -0.049 0.240 RESID 52 (T): 1.030 -0.082 ----- -0.323 0.974 0.344 RESID 53 (P): ----- -1.221 0.267 -0.353 1.246 ----- RESID 54 (S): -6.139 -0.149 -0.770 1.023 1.114 -1.824 RESID 55 (K): -1.317 -0.269 -0.542 2.131 1.046 0.060 RESID 56 (G): 2.383 ----- 0.026 0.850 ----- 0.423 RESID 57 (A): -2.887 -0.178 -0.566 1.455 -1.259 -0.308 RESID 58 (I): 0.135 0.147 2.670 0.377 -0.144 -0.269 RESID 59 (L): -13.734 -0.549 -0.500 2.095 0.326 -0.470 RESID 60 (Q): -15.469 -0.325 -0.925 2.845 -2.238 0.311 RESID 61 (S): -2.226 0.001 -0.181 0.254 2.061 0.074 RESID 62 (S): 0.205 0.153 -1.583 -0.507 1.039 0.041 RESID 63 (E): 2.132 -0.299 -0.125 1.973 1.200 0.365 RESID 64 (G): 18.120 ----- ----- 1.089 ----- -0.051 RESID 65 (P): ----- -0.371 1.683 0.771 0.018 ----- RESID 66 (F): -0.450 0.104 1.267 2.139 3.076 0.688 RESID 67 (G): 15.300 ----- -0.091 2.453 ----- -0.475 RESID 68 (H): -2.296 0.193 0.239 3.355 4.046 0.619 RESID 69 (V): -6.340 0.214 -0.512 -0.086 4.739 -1.873 RESID 70 (A): -8.312 -0.262 -1.492 1.626 4.462 0.229 RESID 71 (Y): -5.133 0.454 0.415 -0.379 3.259 0.937 RESID 72 (V): -2.720 0.074 -1.390 2.341 0.410 -0.323 RESID 73 (E): -15.507 0.069 1.331 -0.109 0.666 0.421 RESID 74 (S): 16.041 -0.104 0.272 1.234 0.885 0.187 RESID 75 (V): -0.329 0.198 0.565 2.216 0.623 0.029 RESID 76 (N): -0.316 0.101 ----- 1.184 0.610 0.211 RESID 77 (S): ----- -0.122 -0.240 2.375 0.371 ----- RESID 78 (D): -0.086 0.017 -0.262 -0.472 -0.087 -0.121 RESID 79 (G): 1.748 ----- -0.801 1.493 ----- 0.612 RESID 80 (S): -5.082 -0.269 -1.218 -0.181 1.686 -0.537 RESID 81 (V): -6.106 0.442 -0.279 0.995 3.949 -0.239 RESID 82 (T): 0.757 0.688 0.200 0.246 2.022 0.175 RESID 83 (I): -2.239 0.500 0.650 0.852 0.833 1.598 RESID 84 (S): -1.138 0.692 0.230 0.714 2.403 0.699 RESID 85 (E): -8.599 0.256 -2.564 0.216 1.020 0.632 RESID 86 (M): -8.792 0.971 -1.193 -2.967 5.204 -0.251 RESID 87 (N): -9.802 -0.223 -1.034 -1.754 1.854 -1.146 RESID 88 (Y): -1.057 -0.129 0.983 1.139 4.490 0.318 RESID 89 (S): 0.874 0.259 0.773 -0.583 3.252 -0.332 RESID 90 (G): 2.815 ----- 1.065 0.372 ----- -0.426 RESID 91 (G): -0.987 ----- ----- 2.336 ----- 0.526 RESID 92 (P): ----- -0.086 1.514 0.643 1.206 ----- RESID 93 (F): -5.686 0.341 -1.359 3.594 0.126 0.371 RESID 94 (S): -2.404 0.164 -0.985 0.443 1.792 -0.465 RESID 95 (V): -14.860 1.011 1.103 -0.183 2.328 0.863 RESID 96 (S): -3.235 0.151 -1.258 -0.283 2.325 0.346 RESID 97 (S): -6.346 0.996 -0.601 -0.438 2.307 -0.090 RESID 98 (R): -3.271 0.068 -0.897 1.563 2.514 -0.224 RESID 99 (T): -1.845 0.585 -0.259 0.690 2.390 0.175 RESID 100 (I): -17.396 0.184 -0.361 1.060 4.537 1.193 RESID 101 (S): -1.469 -0.412 -1.565 2.631 0.158 0.240 RESID 102 (A): -4.482 -0.132 -9.162 1.539 0.984 -0.052 RESID 103 (S): -3.689 0.054 -0.076 0.535 0.638 0.296 RESID 104 (E): 1.544 -0.069 -0.417 0.014 2.287 -0.085 RESID 105 (A): -2.006 -0.227 -9.084 2.240 1.122 -0.178 RESID 106 (G): 16.566 ----- -0.841 1.173 ----- 0.261 RESID 107 (N): -2.304 0.010 -0.019 0.240 -0.506 0.159 RESID 108 (Y): -1.111 0.043 -0.918 -0.377 2.362 -0.489 RESID 109 (N): -1.314 -0.199 -0.590 0.549 0.851 -1.029 RESID 110 (Y): 2.555 -0.111 0.888 1.556 0.602 -0.001 RESID 111 (I): 2.587 -0.395 0.917 1.564 1.442 0.713 RESID 112 (H): -13.075 -0.429 -0.092 3.608 -1.068 0.016 DATA CS_STAT_INFO N RMS: 7.058 ppm Count: 103 Average Difference: 0.734 +/- 7.054 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 124 Average Difference: -0.025 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 2.646 ppm Count: 103 Average Difference: 0.816 +/- 2.529 ppm DATA CS_STAT_INFO CA RMS: 1.533 ppm Count: 110 Average Difference: -0.935 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.939 ppm Count: 94 Average Difference: -1.192 +/- 1.537 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 103 Average Difference: 0.032 +/- 0.679 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.400 0.110 RESID 3 (S): C 174.460 174.460 173.965 0.495 RESID 3 (S): CA 59.400 59.400 58.211 1.189 RESID 3 (S): CB 64.820 64.820 63.408 1.412 RESID 4 (I): N 121.890 121.890 121.108 0.782 RESID 4 (I): HA 4.210 4.210 3.924 0.286 RESID 4 (I): C 176.040 176.040 175.349 0.691 RESID 4 (I): CA 62.180 62.180 61.962 0.217 RESID 4 (I): CB 39.930 39.930 35.409 4.521 RESID 4 (I): H 8.180 8.180 7.800 0.380 RESID 5 (S): N 119.230 119.230 118.296 0.934 RESID 5 (S): C 174.290 174.290 174.267 0.023 RESID 5 (S): CA 59.140 59.140 59.071 0.070 RESID 5 (S): CB 64.930 64.930 64.668 0.262 RESID 5 (S): H 8.270 8.270 8.528 -0.258 RESID 6 (H): HA 4.650 4.650 4.792 -0.142 RESID 6 (H): CA 57.240 57.240 55.794 1.446 RESID 6 (H): CB 31.150 31.150 31.549 -0.399 RESID 7 (S): N 117.260 117.260 120.695 -3.435 RESID 7 (S): HA 4.430 4.430 4.684 -0.254 RESID 7 (S): C 174.890 174.890 173.779 1.111 RESID 7 (S): CA 59.750 59.750 57.556 2.194 RESID 7 (S): CB 64.890 64.890 64.857 0.033 RESID 7 (S): H 8.360 8.360 8.229 0.131 RESID 8 (G): N 110.140 110.140 114.187 -4.047 RESID 8 (G): C 173.340 173.340 173.222 0.118 RESID 8 (G): CA 45.920 45.920 45.051 0.869 RESID 8 (G): H 8.500 8.500 8.669 -0.169 RESID 9 (N): N 118.840 118.840 119.700 -0.860 RESID 9 (N): HA 3.430 3.430 5.067 -1.637 RESID 9 (N): C 175.460 175.460 176.065 -0.605 RESID 9 (N): CA 53.400 53.400 52.071 1.329 RESID 9 (N): CB 38.780 38.780 39.725 -0.945 RESID 9 (N): H 8.280 8.280 8.597 -0.317 RESID 10 (L): N 125.560 125.560 116.845 8.715 RESID 10 (L): HA 4.250 4.250 4.245 0.005 RESID 10 (L): C 177.320 177.320 176.967 0.353 RESID 10 (L): CA 55.080 55.080 55.966 -0.886 RESID 10 (L): CB 42.110 42.110 42.059 0.051 RESID 10 (L): H 6.850 6.850 8.245 -1.395 RESID 11 (Y): N 120.920 120.920 118.482 2.438 RESID 11 (Y): HA 4.350 4.350 4.491 -0.141 RESID 11 (Y): C 174.800 174.800 177.112 -2.312 RESID 11 (Y): CA 60.200 60.200 58.673 1.527 RESID 11 (Y): CB 38.520 38.520 40.648 -2.127 RESID 11 (Y): H 7.680 7.680 8.664 -0.984 RESID 12 (T): N 118.320 118.320 115.026 3.294 RESID 12 (T): HA 3.680 3.680 4.101 -0.421 RESID 12 (T): C 173.180 173.180 173.275 -0.095 RESID 12 (T): CA 65.310 65.310 65.292 0.018 RESID 12 (T): CB 70.080 70.080 69.509 0.571 RESID 12 (T): H 8.320 8.320 8.665 -0.345 RESID 13 (A): N 111.540 111.540 122.171 -10.631 RESID 13 (A): HA 3.690 3.690 2.734 0.956 RESID 13 (A): CA 53.700 53.700 51.307 2.393 RESID 13 (A): H 8.150 8.150 7.460 0.690 RESID 14 (G): N 109.410 109.410 108.161 1.249 RESID 14 (G): C 173.310 173.310 173.467 -0.157 RESID 14 (G): CA 44.150 44.150 44.484 -0.334 RESID 14 (G): H 4.990 4.990 6.598 -1.608 RESID 15 (Q): N 115.720 115.720 117.844 -2.124 RESID 15 (Q): HA 4.410 4.410 4.705 -0.295 RESID 15 (Q): C 176.310 176.310 176.498 -0.188 RESID 15 (Q): CA 55.570 55.570 54.497 1.073 RESID 15 (Q): CB 31.180 31.180 31.265 -0.085 RESID 15 (Q): H 7.170 7.170 7.988 -0.818 RESID 16 (C): N 118.020 118.020 117.533 0.487 RESID 16 (C): HA 4.590 4.590 4.328 0.262 RESID 16 (C): C 176.730 176.730 176.201 0.529 RESID 16 (C): CA 61.050 61.050 61.634 -0.584 RESID 16 (C): CB 28.600 28.600 28.038 0.562 RESID 16 (C): H 9.300 9.300 8.890 0.410 RESID 17 (T): N 113.910 113.910 110.101 3.809 RESID 17 (T): HA 3.180 3.180 4.416 -1.236 RESID 17 (T): C 174.260 174.260 175.101 -0.841 RESID 17 (T): CA 62.800 62.800 63.057 -0.257 RESID 17 (T): CB 69.000 69.000 67.651 1.349 RESID 17 (T): H 7.300 7.300 8.227 -0.927 RESID 18 (W): N 123.650 123.650 124.895 -1.245 RESID 18 (W): HA 4.380 4.380 4.648 -0.268 RESID 18 (W): C 177.910 177.910 176.971 0.939 RESID 18 (W): CA 61.600 61.600 60.891 0.709 RESID 18 (W): CB 31.320 31.320 30.467 0.853 RESID 18 (W): H 6.640 6.640 7.515 -0.875 RESID 19 (Y): N 115.660 115.660 120.370 -4.710 RESID 19 (Y): HA 4.120 4.120 3.900 0.220 RESID 19 (Y): C 177.170 177.170 177.284 -0.114 RESID 19 (Y): CA 61.370 61.370 62.033 -0.663 RESID 19 (Y): CB 42.110 42.110 38.787 3.323 RESID 19 (Y): H 7.680 7.680 8.891 -1.211 RESID 20 (V): N 116.740 116.740 118.255 -1.515 RESID 20 (V): HA 3.030 3.030 3.613 -0.583 RESID 20 (V): C 176.410 176.410 177.898 -1.488 RESID 20 (V): CA 68.360 68.360 67.018 1.342 RESID 20 (V): CB 32.210 32.210 31.358 0.852 RESID 20 (V): H 7.450 7.450 7.968 -0.518 RESID 21 (Y): N 118.550 118.550 120.778 -2.228 RESID 21 (Y): HA 3.560 3.560 4.282 -0.722 RESID 21 (Y): C 176.490 176.490 177.306 -0.816 RESID 21 (Y): CA 63.990 63.990 61.099 2.891 RESID 21 (Y): CB 38.970 38.970 38.408 0.562 RESID 21 (Y): H 8.370 8.370 7.800 0.570 RESID 22 (D): N 115.760 115.760 118.379 -2.619 RESID 22 (D): HA 4.260 4.260 4.021 0.239 RESID 22 (D): C 169.690 169.690 178.397 -8.707 RESID 22 (D): CA 58.010 58.010 56.974 1.036 RESID 22 (D): CB 41.770 41.770 40.474 1.296 RESID 22 (D): H 6.880 6.880 7.918 -1.038 RESID 23 (K): N 121.790 121.790 118.353 3.437 RESID 23 (K): HA 3.610 3.610 3.698 -0.088 RESID 23 (K): C 178.360 178.360 178.379 -0.019 RESID 23 (K): CA 57.990 57.990 57.832 0.158 RESID 23 (K): CB 31.350 31.350 31.570 -0.220 RESID 23 (K): H 7.820 7.820 7.483 0.337 RESID 24 (V): N 108.790 108.790 111.236 -2.446 RESID 24 (V): HA 4.390 4.390 4.212 0.178 RESID 24 (V): C 176.840 176.840 176.363 0.477 RESID 24 (V): CA 61.430 61.430 62.237 -0.807 RESID 24 (V): CB 31.690 31.690 31.850 -0.160 RESID 24 (V): H 7.590 7.590 7.543 0.047 RESID 25 (G): N 110.620 110.620 108.252 2.368 RESID 25 (G): C 175.510 175.510 175.037 0.473 RESID 25 (G): CA 47.110 47.110 45.406 1.704 RESID 25 (G): H 7.680 7.680 7.448 0.232 RESID 26 (G): N 122.410 122.410 106.528 15.882 RESID 26 (G): C 174.470 174.470 174.667 -0.197 RESID 26 (G): CA 46.440 46.440 44.377 2.063 RESID 26 (G): H 7.870 7.870 7.421 0.449 RESID 27 (E): N 116.720 116.720 117.882 -1.162 RESID 27 (E): HA 4.150 4.150 4.058 0.092 RESID 27 (E): C 175.810 175.810 175.983 -0.173 RESID 27 (E): CA 58.110 58.110 58.053 0.057 RESID 27 (E): CB 30.500 30.500 29.944 0.556 RESID 27 (E): H 6.650 6.650 7.595 -0.945 RESID 28 (I): N 125.210 125.210 118.323 6.887 RESID 28 (I): HA 4.040 4.040 4.432 -0.392 RESID 28 (I): CA 60.160 60.160 60.419 -0.259 RESID 28 (I): CB 40.940 40.940 39.406 1.534 RESID 28 (I): H 6.330 6.330 7.362 -1.032 RESID 29 (G): C 174.050 174.050 174.673 -0.623 RESID 29 (G): CA 46.190 46.190 44.941 1.249 RESID 30 (S): N 115.530 115.530 114.578 0.952 RESID 30 (S): HA 4.140 4.140 3.264 0.876 RESID 30 (S): C 174.000 174.000 174.174 -0.174 RESID 30 (S): CA 60.180 60.180 60.658 -0.478 RESID 30 (S): CB 65.150 65.150 61.123 4.027 RESID 30 (S): H 8.540 8.540 7.215 1.325 RESID 31 (T): N 124.440 124.440 112.714 11.726 RESID 31 (T): HA 4.460 4.460 4.492 -0.032 RESID 31 (T): C 175.390 175.390 174.519 0.871 RESID 31 (T): CA 61.350 61.350 61.337 0.013 RESID 31 (T): CB 69.190 69.190 69.087 0.103 RESID 31 (T): H 7.070 7.070 7.674 -0.604 RESID 32 (W): N 121.120 121.120 120.105 1.015 RESID 32 (W): HA 4.470 4.470 4.596 -0.126 RESID 32 (W): C 175.720 175.720 176.284 -0.564 RESID 32 (W): CA 57.500 57.500 54.483 3.017 RESID 32 (W): CB 28.670 28.670 27.721 0.949 RESID 32 (W): H 7.750 7.750 7.119 0.631 RESID 33 (G): N 125.330 125.330 110.994 14.336 RESID 33 (G): C 175.520 175.520 174.456 1.064 RESID 33 (G): CA 46.390 46.390 45.872 0.518 RESID 33 (G): H 8.580 8.580 7.985 0.595 RESID 34 (N): N 118.870 118.870 121.888 -3.018 RESID 34 (N): HA 4.720 4.720 5.132 -0.412 RESID 34 (N): C 175.710 175.710 175.514 0.196 RESID 34 (N): CA 54.630 54.630 51.885 2.745 RESID 34 (N): CB 40.050 40.050 41.027 -0.977 RESID 34 (N): H 8.780 8.780 9.280 -0.500 RESID 35 (A): N 121.960 121.960 122.219 -0.259 RESID 35 (A): HA 2.920 2.920 3.316 -0.396 RESID 35 (A): C 169.710 169.710 178.318 -8.608 RESID 35 (A): CA 55.950 55.950 54.990 0.960 RESID 35 (A): CB 20.460 20.460 18.512 1.948 RESID 35 (A): H 8.750 8.750 8.863 -0.113 RESID 36 (N): N 114.940 114.940 114.884 0.056 RESID 36 (N): HA 4.170 4.170 4.586 -0.416 RESID 36 (N): C 175.200 175.200 175.847 -0.647 RESID 36 (N): CA 55.930 55.930 55.014 0.916 RESID 36 (N): CB 36.690 36.690 38.233 -1.543 RESID 36 (N): H 8.410 8.410 8.151 0.259 RESID 37 (N): N 120.180 120.180 117.221 2.959 RESID 37 (N): HA 5.060 5.060 4.878 0.182 RESID 37 (N): C 176.530 176.530 175.972 0.558 RESID 37 (N): CA 54.250 54.250 53.174 1.076 RESID 37 (N): CB 41.720 41.720 38.030 3.690 RESID 37 (N): H 8.850 8.850 7.854 0.996 RESID 38 (W): N 118.410 118.410 123.204 -4.794 RESID 38 (W): HA 4.190 4.190 4.451 -0.261 RESID 38 (W): C 177.390 177.390 178.298 -0.908 RESID 38 (W): CA 63.450 63.450 62.638 0.812 RESID 38 (W): CB 29.680 29.680 28.509 1.171 RESID 38 (W): H 8.240 8.240 7.538 0.702 RESID 39 (A): N 118.400 118.400 119.963 -1.563 RESID 39 (A): HA 3.770 3.770 4.000 -0.230 RESID 39 (A): C 178.580 178.580 179.558 -0.978 RESID 39 (A): CA 56.760 56.760 55.781 0.979 RESID 39 (A): CB 18.020 18.020 17.616 0.404 RESID 39 (A): H 7.150 7.150 8.861 -1.711 RESID 40 (A): N 121.830 121.830 120.954 0.876 RESID 40 (A): HA 3.990 3.990 4.112 -0.122 RESID 40 (A): C 171.320 171.320 179.442 -8.122 RESID 40 (A): CA 55.610 55.610 54.451 1.159 RESID 40 (A): CB 18.840 18.840 18.464 0.376 RESID 40 (A): H 8.060 8.060 8.101 -0.041 RESID 41 (A): N 122.200 122.200 120.848 1.352 RESID 41 (A): HA 3.630 3.630 3.976 -0.346 RESID 41 (A): C 170.110 170.110 179.214 -9.104 RESID 41 (A): CA 55.240 55.240 54.799 0.441 RESID 41 (A): CB 18.020 18.020 18.653 -0.633 RESID 41 (A): H 8.250 8.250 8.309 -0.059 RESID 42 (A): N 119.600 119.600 121.751 -2.151 RESID 42 (A): HA 3.270 3.270 3.124 0.146 RESID 42 (A): C 170.160 170.160 179.440 -9.280 RESID 42 (A): CA 55.480 55.480 54.765 0.715 RESID 42 (A): CB 19.890 19.890 18.334 1.556 RESID 42 (A): H 7.710 7.710 8.784 -1.074 RESID 43 (Q): N 118.750 118.750 117.953 0.797 RESID 43 (Q): HA 4.340 4.340 4.325 0.015 RESID 43 (Q): C 170.980 170.980 179.009 -8.029 RESID 43 (Q): CA 60.200 60.200 58.090 2.110 RESID 43 (Q): CB 29.710 29.710 28.878 0.831 RESID 43 (Q): H 7.880 7.880 8.116 -0.236 RESID 44 (G): N 125.760 125.760 106.929 18.831 RESID 44 (G): C 174.300 174.300 175.023 -0.723 RESID 44 (G): CA 47.660 47.660 46.100 1.560 RESID 44 (G): H 8.010 8.010 7.635 0.375 RESID 45 (A): N 121.480 121.480 122.324 -0.844 RESID 45 (A): HA 4.620 4.620 4.266 0.354 RESID 45 (A): C 177.190 177.190 177.733 -0.543 RESID 45 (A): CA 52.680 52.680 52.435 0.245 RESID 45 (A): CB 20.560 20.560 19.500 1.060 RESID 45 (A): H 7.540 7.540 7.547 -0.007 RESID 46 (G): N 123.690 123.690 104.042 19.648 RESID 46 (G): C 174.980 174.980 174.111 0.869 RESID 46 (G): CA 46.540 46.540 44.799 1.741 RESID 46 (G): H 7.680 7.680 7.677 0.003 RESID 47 (F): N 119.960 119.960 121.098 -1.138 RESID 47 (F): HA 4.620 4.620 4.853 -0.233 RESID 47 (F): C 176.120 176.120 175.965 0.155 RESID 47 (F): CA 59.000 59.000 55.729 3.271 RESID 47 (F): CB 40.350 40.350 39.199 1.151 RESID 47 (F): H 8.280 8.280 8.185 0.095 RESID 48 (T): N 120.680 120.680 119.175 1.505 RESID 48 (T): HA 4.190 4.190 4.726 -0.536 RESID 48 (T): C 173.000 173.000 173.741 -0.741 RESID 48 (T): CA 65.150 65.150 61.157 3.993 RESID 48 (T): CB 70.530 70.530 70.012 0.518 RESID 48 (T): H 9.260 9.260 8.773 0.487 RESID 49 (V): N 111.320 111.320 122.636 -11.316 RESID 49 (V): HA 5.380 5.380 4.812 0.568 RESID 49 (V): C 175.570 175.570 176.158 -0.588 RESID 49 (V): CA 61.510 61.510 60.050 1.460 RESID 49 (V): CB 34.960 34.960 33.840 1.120 RESID 49 (V): H 8.560 8.560 8.562 -0.002 RESID 50 (N): N 125.000 125.000 114.366 10.634 RESID 50 (N): HA 4.800 4.800 4.512 0.288 RESID 50 (N): C 174.270 174.270 175.209 -0.939 RESID 50 (N): CA 53.430 53.430 54.658 -1.228 RESID 50 (N): CB 39.100 39.100 37.156 1.944 RESID 50 (N): H 9.010 9.010 8.178 0.832 RESID 51 (H): N 114.650 114.650 120.930 -6.280 RESID 51 (H): HA 5.760 5.760 4.392 1.368 RESID 51 (H): C 174.060 174.060 175.675 -1.615 RESID 51 (H): CA 56.360 56.360 58.204 -1.844 RESID 51 (H): CB 29.980 29.980 29.903 0.077 RESID 51 (H): H 8.550 8.550 7.858 0.692 RESID 52 (T): N 119.910 119.910 112.880 7.030 RESID 52 (T): HA 4.600 4.600 4.251 0.349 RESID 52 (T): CA 60.140 60.140 62.106 -1.966 RESID 52 (T): CB 71.890 71.890 68.913 2.977 RESID 52 (T): H 8.500 8.500 7.682 0.818 RESID 53 (P): HA 2.920 2.920 4.451 -1.531 RESID 53 (P): C 175.410 175.410 176.089 -0.679 RESID 53 (P): CA 62.460 62.460 63.410 -0.951 RESID 53 (P): CB 33.410 33.410 32.455 0.955 RESID 54 (S): N 108.990 108.990 115.821 -6.831 RESID 54 (S): HA 4.300 4.300 4.656 -0.356 RESID 54 (S): C 172.380 172.380 172.248 0.132 RESID 54 (S): CA 58.270 58.270 56.972 1.298 RESID 54 (S): CB 66.620 66.620 64.747 1.873 RESID 54 (S): H 6.000 6.000 8.155 -2.155 RESID 55 (K): N 124.470 124.470 123.463 1.007 RESID 55 (K): HA 3.500 3.500 4.039 -0.539 RESID 55 (K): C 177.150 177.150 177.467 -0.317 RESID 55 (K): CA 59.850 59.850 57.681 2.169 RESID 55 (K): CB 33.010 33.010 32.332 0.678 RESID 55 (K): H 8.860 8.860 8.613 0.247 RESID 56 (G): N 116.710 116.710 113.614 3.096 RESID 56 (G): C 173.430 173.430 172.769 0.661 RESID 56 (G): CA 45.600 45.600 45.004 0.596 RESID 56 (G): H 8.950 8.950 8.274 0.676 RESID 57 (A): N 118.940 118.940 119.854 -0.914 RESID 57 (A): HA 4.630 4.630 4.564 0.066 RESID 57 (A): C 174.570 174.570 174.598 -0.028 RESID 57 (A): CA 51.840 51.840 50.468 1.372 RESID 57 (A): CB 20.960 20.960 21.013 -0.053 RESID 57 (A): H 7.420 7.420 7.395 0.025 RESID 58 (I): N 117.340 117.340 116.660 0.680 RESID 58 (I): HA 4.720 4.720 4.647 0.073 RESID 58 (I): C 176.920 176.920 174.345 2.575 RESID 58 (I): CA 60.910 60.910 60.120 0.790 RESID 58 (I): CB 41.820 41.820 42.587 -0.767 RESID 58 (I): H 8.350 8.350 7.882 0.468 RESID 59 (L): N 112.330 112.330 121.808 -9.478 RESID 59 (L): HA 4.220 4.220 4.478 -0.258 RESID 59 (L): C 174.530 174.530 175.425 -0.895 RESID 59 (L): CA 56.430 56.430 54.601 1.829 RESID 59 (L): CB 44.160 44.160 44.556 -0.396 RESID 59 (L): H 8.430 8.430 8.565 -0.135 RESID 60 (Q): N 111.170 111.170 120.464 -9.294 RESID 60 (Q): HA 4.970 4.970 4.606 0.364 RESID 60 (Q): C 172.980 172.980 174.091 -1.111 RESID 60 (Q): CA 56.720 56.720 55.280 1.440 RESID 60 (Q): CB 30.950 30.950 32.009 -1.059 RESID 60 (Q): H 9.490 9.490 8.384 1.106 RESID 61 (S): N 118.550 118.550 118.422 0.128 RESID 61 (S): HA 4.940 4.940 4.951 -0.011 RESID 61 (S): C 174.370 174.370 174.273 0.097 RESID 61 (S): CA 56.570 56.570 57.505 -0.935 RESID 61 (S): CB 67.130 67.130 64.873 2.257 RESID 61 (S): H 8.800 8.800 7.889 0.911 RESID 62 (S): N 120.910 120.910 121.504 -0.594 RESID 62 (S): HA 4.540 4.540 4.626 -0.086 RESID 62 (S): C 173.560 173.560 175.082 -1.522 RESID 62 (S): CA 59.270 59.270 58.714 0.556 RESID 62 (S): CB 64.390 64.390 63.432 0.958 RESID 62 (S): H 8.900 8.900 9.020 -0.120 RESID 63 (E): N 121.810 121.810 123.867 -2.057 RESID 63 (E): HA 4.220 4.220 4.330 -0.110 RESID 63 (E): C 176.030 176.030 175.986 0.044 RESID 63 (E): CA 57.840 57.840 55.917 1.923 RESID 63 (E): CB 32.170 32.170 28.095 4.075 RESID 63 (E): H 8.040 8.040 7.841 0.199 RESID 64 (G): N 125.900 125.900 107.975 17.925 RESID 64 (G): CA 45.490 45.490 44.672 0.818 RESID 64 (G): H 8.200 8.200 8.010 0.190 RESID 65 (P): HA 4.040 4.040 4.205 -0.165 RESID 65 (P): C 177.870 177.870 176.243 1.627 RESID 65 (P): CA 65.610 65.610 64.743 0.867 RESID 65 (P): CB 32.160 32.160 31.932 0.228 RESID 66 (F): N 112.970 112.970 115.709 -2.739 RESID 66 (F): HA 4.920 4.920 4.832 0.088 RESID 66 (F): C 176.190 176.190 175.237 0.953 RESID 66 (F): CA 57.420 57.420 56.895 0.525 RESID 66 (F): CB 42.360 42.360 39.423 2.937 RESID 66 (F): H 8.490 8.490 7.911 0.579 RESID 67 (G): N 124.370 124.370 108.897 15.473 RESID 67 (G): C 172.480 172.480 173.270 -0.790 RESID 67 (G): CA 46.860 46.860 45.068 1.792 RESID 67 (G): H 6.940 6.940 7.176 -0.236 RESID 68 (H): N 117.820 117.820 119.065 -1.245 RESID 68 (H): HA 5.020 5.020 4.574 0.446 RESID 68 (H): C 173.790 173.790 173.248 0.542 RESID 68 (H): CA 58.230 58.230 54.651 3.579 RESID 68 (H): CB 36.120 36.120 31.249 4.871 RESID 68 (H): H 8.590 8.590 8.329 0.261 RESID 69 (V): N 116.830 116.830 119.647 -2.817 RESID 69 (V): HA 5.320 5.320 4.105 1.215 RESID 69 (V): C 173.060 173.060 173.440 -0.380 RESID 69 (V): CA 58.940 58.940 59.159 -0.219 RESID 69 (V): CB 37.700 37.700 33.414 4.286 RESID 69 (V): H 6.040 6.040 7.346 -1.306 RESID 70 (A): N 120.820 120.820 127.307 -6.487 RESID 70 (A): HA 4.510 4.510 4.430 0.080 RESID 70 (A): C 173.870 173.870 175.353 -1.483 RESID 70 (A): CA 51.560 51.560 50.460 1.100 RESID 70 (A): CB 26.390 26.390 21.620 4.770 RESID 70 (A): H 8.890 8.890 7.622 1.268 RESID 71 (Y): N 121.640 121.640 126.100 -4.460 RESID 71 (Y): HA 4.890 4.890 4.540 0.350 RESID 71 (Y): C 174.620 174.620 174.311 0.309 RESID 71 (Y): CA 58.140 58.140 58.422 -0.282 RESID 71 (Y): CB 42.850 42.850 39.231 3.619 RESID 71 (Y): H 9.310 9.310 8.427 0.883 RESID 72 (V): N 126.010 126.010 129.034 -3.024 RESID 72 (V): HA 3.880 3.880 3.800 0.080 RESID 72 (V): C 174.250 174.250 175.631 -1.381 RESID 72 (V): CA 64.970 64.970 62.804 2.166 RESID 72 (V): CB 31.470 31.470 31.536 -0.066 RESID 72 (V): H 8.230 8.230 8.591 -0.361 RESID 73 (E): N 112.690 112.690 128.060 -15.370 RESID 73 (E): HA 4.250 4.250 4.214 0.036 RESID 73 (E): C 178.020 178.020 176.458 1.562 RESID 73 (E): CA 58.400 58.400 58.547 -0.147 RESID 73 (E): CB 31.050 31.050 30.695 0.355 RESID 73 (E): H 8.820 8.820 8.241 0.579 RESID 74 (S): N 125.880 125.880 111.244 14.636 RESID 74 (S): HA 4.330 4.330 4.696 -0.366 RESID 74 (S): C 172.030 172.030 172.028 0.002 RESID 74 (S): CA 59.220 59.220 57.923 1.297 RESID 74 (S): CB 65.620 65.620 66.412 -0.792 RESID 74 (S): H 7.900 7.900 7.679 0.221 RESID 75 (V): N 122.760 122.760 122.753 0.007 RESID 75 (V): HA 4.320 4.320 4.143 0.177 RESID 75 (V): C 176.270 176.270 175.113 1.157 RESID 75 (V): CA 63.380 63.380 60.807 2.573 RESID 75 (V): CB 32.750 32.750 33.058 -0.308 RESID 75 (V): H 8.400 8.400 8.495 -0.095 RESID 76 (N): N 125.270 125.270 127.257 -1.987 RESID 76 (N): HA 4.790 4.790 4.826 -0.036 RESID 76 (N): CA 54.260 54.260 53.088 1.172 RESID 76 (N): CB 39.960 39.960 39.294 0.666 RESID 76 (N): H 9.080 9.080 8.886 0.194 RESID 77 (S): HA 4.130 4.130 4.371 -0.241 RESID 77 (S): C 174.410 174.410 174.870 -0.460 RESID 77 (S): CA 62.670 62.670 60.328 2.342 RESID 77 (S): CB 63.600 63.600 62.940 0.660 RESID 78 (D): N 118.590 118.590 120.006 -1.416 RESID 78 (D): HA 4.580 4.580 4.607 -0.027 RESID 78 (D): C 176.790 176.790 176.830 -0.040 RESID 78 (D): CA 53.960 53.960 54.484 -0.524 RESID 78 (D): CB 40.880 40.880 40.657 0.223 RESID 78 (D): H 7.980 7.980 8.285 -0.305 RESID 79 (G): N 109.220 109.220 105.375 3.845 RESID 79 (G): C 173.470 173.470 172.369 1.101 RESID 79 (G): CA 46.050 46.050 44.926 1.124 RESID 79 (G): H 8.180 8.180 7.885 0.295 RESID 80 (S): N 114.200 114.200 115.122 -0.922 RESID 80 (S): HA 4.350 4.350 5.248 -0.898 RESID 80 (S): C 172.630 172.630 173.587 -0.957 RESID 80 (S): CA 59.580 59.580 56.397 3.183 RESID 80 (S): CB 65.710 65.710 66.334 -0.624 RESID 80 (S): H 7.930 7.930 7.458 0.472 RESID 81 (V): N 118.060 118.060 122.281 -4.221 RESID 81 (V): HA 4.690 4.690 4.290 0.400 RESID 81 (V): C 175.220 175.220 175.476 -0.256 RESID 81 (V): CA 61.980 61.980 61.739 0.241 RESID 81 (V): CB 36.810 36.810 33.534 3.276 RESID 81 (V): H 8.820 8.820 9.094 -0.274 RESID 82 (T): N 125.170 125.170 124.357 0.813 RESID 82 (T): HA 5.190 5.190 4.828 0.362 RESID 82 (T): C 174.150 174.150 174.084 0.066 RESID 82 (T): CA 63.440 63.440 62.588 0.852 RESID 82 (T): CB 70.520 70.520 68.614 1.906 RESID 82 (T): H 9.020 9.020 8.747 0.273 RESID 83 (I): N 120.970 120.970 122.755 -1.785 RESID 83 (I): HA 5.640 5.640 4.837 0.803 RESID 83 (I): C 175.030 175.030 173.829 1.201 RESID 83 (I): CA 59.440 59.440 58.983 0.457 RESID 83 (I): CB 42.170 42.170 40.853 1.317 RESID 83 (I): H 9.280 9.280 8.391 0.889 RESID 84 (S): N 115.430 115.430 117.950 -2.520 RESID 84 (S): HA 5.590 5.590 5.416 0.174 RESID 84 (S): C 173.130 173.130 173.111 0.019 RESID 84 (S): CA 58.050 58.050 56.316 1.734 RESID 84 (S): CB 67.140 67.140 64.791 2.349 RESID 84 (S): H 9.600 9.600 9.083 0.517 RESID 85 (E): N 117.660 117.660 125.953 -8.293 RESID 85 (E): HA 5.180 5.180 4.745 0.435 RESID 85 (E): C 171.780 171.780 174.458 -2.678 RESID 85 (E): CA 54.880 54.880 54.402 0.478 RESID 85 (E): CB 33.540 33.540 32.723 0.817 RESID 85 (E): H 8.800 8.800 8.781 0.019 RESID 86 (M): N 118.950 118.950 128.242 -9.292 RESID 86 (M): HA 5.250 5.250 4.387 0.863 RESID 86 (M): C 175.010 175.010 176.162 -1.152 RESID 86 (M): CA 53.880 53.880 56.453 -2.573 RESID 86 (M): CB 38.240 38.240 32.528 5.712 RESID 86 (M): H 8.490 8.490 8.716 -0.226 RESID 87 (N): N 116.670 116.670 126.883 -10.213 RESID 87 (N): HA 4.190 4.190 4.351 -0.161 RESID 87 (N): C 174.810 174.810 174.909 -0.099 RESID 87 (N): CA 54.520 54.520 56.049 -1.529 RESID 87 (N): CB 39.330 39.330 37.456 1.874 RESID 87 (N): H 8.250 8.250 9.244 -0.994 RESID 88 (Y): N 119.600 119.600 122.266 -2.666 RESID 88 (Y): HA 4.290 4.290 4.137 0.153 RESID 88 (Y): C 175.620 175.620 175.046 0.574 RESID 88 (Y): CA 60.720 60.720 58.656 2.064 RESID 88 (Y): CB 41.430 41.430 36.738 4.692 RESID 88 (Y): H 8.940 8.940 8.266 0.674 RESID 89 (S): N 113.120 113.120 113.864 -0.744 RESID 89 (S): HA 4.320 4.320 3.963 0.357 RESID 89 (S): C 174.860 174.860 173.349 1.511 RESID 89 (S): CA 58.690 58.690 59.103 -0.413 RESID 89 (S): CB 65.140 65.140 62.229 2.911 RESID 89 (S): H 8.060 8.060 8.511 -0.451 RESID 90 (G): N 110.450 110.450 108.493 1.957 RESID 90 (G): C 174.680 174.680 173.129 1.551 RESID 90 (G): CA 45.950 45.950 45.291 0.659 RESID 90 (G): H 8.180 8.180 8.476 -0.296 RESID 91 (G): N 108.710 108.710 110.182 -1.472 RESID 91 (G): CA 45.880 45.880 42.867 3.013 RESID 91 (G): H 8.330 8.330 8.209 0.121 RESID 92 (P): HA 4.040 4.040 4.277 -0.237 RESID 92 (P): C 177.930 177.930 176.258 1.672 RESID 92 (P): CA 64.710 64.710 63.789 0.921 RESID 92 (P): CB 32.690 32.690 32.005 0.685 RESID 93 (F): N 113.220 113.220 116.347 -3.127 RESID 93 (F): HA 4.480 4.480 4.187 0.293 RESID 93 (F): C 174.490 174.490 175.783 -1.293 RESID 93 (F): CA 62.890 62.890 58.726 4.164 RESID 93 (F): CB 37.410 37.410 37.023 0.387 RESID 93 (F): H 8.350 8.350 8.077 0.273 RESID 94 (S): N 115.680 115.680 116.242 -0.562 RESID 94 (S): HA 4.620 4.620 4.497 0.123 RESID 94 (S): C 174.290 174.290 174.805 -0.515 RESID 94 (S): CA 59.150 59.150 57.840 1.310 RESID 94 (S): CB 64.690 64.690 62.596 2.095 RESID 94 (S): H 7.980 7.980 8.151 -0.171 RESID 95 (V): N 112.520 112.520 126.659 -14.139 RESID 95 (V): HA 4.830 4.830 3.877 0.953 RESID 95 (V): C 175.770 175.770 174.805 0.965 RESID 95 (V): CA 62.520 62.520 62.056 0.465 RESID 95 (V): CB 34.010 34.010 31.527 2.483 RESID 95 (V): H 8.840 8.840 8.224 0.616 RESID 96 (S): N 122.260 122.260 125.847 -3.587 RESID 96 (S): HA 4.810 4.810 4.724 0.086 RESID 96 (S): C 172.250 172.250 172.941 -0.691 RESID 96 (S): CA 58.080 58.080 58.026 0.054 RESID 96 (S): CB 66.590 66.590 64.946 1.644 RESID 96 (S): H 9.190 9.190 8.874 0.316 RESID 97 (S): N 112.810 112.810 116.583 -3.773 RESID 97 (S): HA 5.620 5.620 5.227 0.393 RESID 97 (S): C 174.130 174.130 174.125 0.005 RESID 97 (S): CA 57.260 57.260 57.241 0.019 RESID 97 (S): CB 66.740 66.740 64.548 2.192 RESID 97 (S): H 8.290 8.290 8.445 -0.155 RESID 98 (R): N 122.640 122.640 126.407 -3.767 RESID 98 (R): HA 4.650 4.650 4.626 0.024 RESID 98 (R): C 174.030 174.030 174.716 -0.686 RESID 98 (R): CA 56.640 56.640 55.019 1.621 RESID 98 (R): CB 36.240 36.240 32.727 3.513 RESID 98 (R): H 8.380 8.380 7.901 0.479 RESID 99 (T): N 118.220 118.220 120.357 -2.137 RESID 99 (T): HA 5.280 5.280 5.171 0.109 RESID 99 (T): C 173.930 173.930 174.167 -0.237 RESID 99 (T): CA 62.820 62.820 61.940 0.880 RESID 99 (T): CB 71.360 71.360 69.423 1.937 RESID 99 (T): H 8.650 8.650 8.487 0.163 RESID 100 (I): N 112.130 112.130 129.489 -17.359 RESID 100 (I): HA 4.290 4.290 4.235 0.055 RESID 100 (I): C 175.190 175.190 175.542 -0.352 RESID 100 (I): CA 60.340 60.340 60.637 -0.297 RESID 100 (I): CB 40.390 40.390 37.956 2.434 RESID 100 (I): H 9.560 9.560 8.996 0.564 RESID 101 (S): N 121.940 121.940 123.654 -1.714 RESID 101 (S): HA 4.120 4.120 4.427 -0.307 RESID 101 (S): C 174.230 174.230 175.583 -1.353 RESID 101 (S): CA 59.450 59.450 59.095 0.355 RESID 101 (S): CB 65.410 65.410 64.063 1.347 RESID 101 (S): H 8.860 8.860 8.347 0.513 RESID 102 (A): N 123.870 123.870 127.644 -3.774 RESID 102 (A): HA 3.910 3.910 3.949 -0.039 RESID 102 (A): C 170.440 170.440 179.993 -9.553 RESID 102 (A): CA 56.360 56.360 55.583 0.777 RESID 102 (A): CB 19.430 19.430 18.748 0.682 RESID 102 (A): H 8.860 8.860 8.805 0.055 RESID 103 (S): N 109.980 109.980 111.858 -1.878 RESID 103 (S): HA 4.200 4.200 4.176 0.024 RESID 103 (S): C 176.050 176.050 175.941 0.109 RESID 103 (S): CA 61.680 61.680 61.022 0.658 RESID 103 (S): CB 63.640 63.640 63.124 0.516 RESID 103 (S): H 8.180 8.180 8.316 -0.136 RESID 104 (E): N 121.250 121.250 119.355 1.895 RESID 104 (E): HA 4.260 4.260 4.180 0.080 RESID 104 (E): C 178.240 178.240 178.255 -0.015 RESID 104 (E): CA 57.960 57.960 57.829 0.131 RESID 104 (E): CB 32.210 32.210 29.781 2.429 RESID 104 (E): H 7.560 7.560 7.639 -0.079 RESID 105 (A): N 121.520 121.520 123.300 -1.780 RESID 105 (A): HA 4.060 4.060 4.373 -0.313 RESID 105 (A): C 170.230 170.230 179.281 -9.051 RESID 105 (A): CA 57.080 57.080 54.670 2.410 RESID 105 (A): CB 19.320 19.320 18.492 0.828 RESID 105 (A): H 8.280 8.280 8.293 -0.013 RESID 106 (G): N 121.950 121.950 103.962 17.988 RESID 106 (G): C 174.110 174.110 173.930 0.180 RESID 106 (G): CA 46.780 46.780 45.317 1.463 RESID 106 (G): H 8.360 8.360 8.121 0.239 RESID 107 (N): N 117.130 117.130 118.507 -1.377 RESID 107 (N): HA 4.480 4.480 4.646 -0.166 RESID 107 (N): C 175.110 175.110 174.167 0.943 RESID 107 (N): CA 54.220 54.220 52.756 1.464 RESID 107 (N): CB 38.890 38.890 40.031 -1.141 RESID 107 (N): H 7.830 7.830 7.569 0.261 RESID 108 (Y): N 117.300 117.300 118.957 -1.657 RESID 108 (Y): HA 4.620 4.620 4.850 -0.230 RESID 108 (Y): C 174.810 174.810 175.305 -0.495 RESID 108 (Y): CA 58.700 58.700 57.279 1.421 RESID 108 (Y): CB 41.260 41.260 39.726 1.534 RESID 108 (Y): H 7.020 7.020 7.291 -0.271 RESID 109 (N): N 117.260 117.260 121.411 -4.151 RESID 109 (N): HA 5.020 5.020 4.965 0.055 RESID 109 (N): C 173.590 173.590 174.004 -0.414 RESID 109 (N): CA 53.140 53.140 52.956 0.184 RESID 109 (N): CB 41.590 41.590 39.542 2.048 RESID 109 (N): H 7.910 7.910 8.703 -0.793 RESID 110 (Y): N 117.410 117.410 126.415 -9.005 RESID 110 (Y): HA 5.300 5.300 4.961 0.339 RESID 110 (Y): C 174.450 174.450 175.400 -0.950 RESID 110 (Y): CA 57.740 57.740 56.641 1.099 RESID 110 (Y): CB 41.580 41.580 39.685 1.895 RESID 110 (Y): H 9.340 9.340 8.460 0.880 RESID 111 (I): N 123.080 123.080 125.307 -2.227 RESID 111 (I): HA 4.360 4.360 4.758 -0.398 RESID 111 (I): C 175.250 175.250 175.216 0.034 RESID 111 (I): CA 61.530 61.530 60.259 1.271 RESID 111 (I): CB 40.560 40.560 38.195 2.365 RESID 111 (I): H 9.320 9.320 8.512 0.808 RESID 112 (H): N 109.020 109.020 126.514 -17.494 RESID 112 (H): HA 4.560 4.560 4.675 -0.115 RESID 112 (H): C 173.980 173.980 174.634 -0.654 RESID 112 (H): CA 57.550 57.550 58.040 -0.490 RESID 112 (H): CB 31.350 31.350 31.383 -0.033 RESID 112 (H): H 8.710 8.710 9.127 -0.417 N HA C CA CB H RESID 4 (I): 0.782 0.286 0.691 0.217 4.521 0.380 RESID 5 (S): 0.934 ----- 0.023 0.070 0.262 -0.258 RESID 6 (H): ----- -0.142 ----- 1.446 -0.399 ----- RESID 7 (S): -3.435 -0.254 1.111 2.194 0.033 0.131 RESID 8 (G): -4.047 ----- 0.118 0.869 ----- -0.169 RESID 9 (N): -0.860 -1.637 -0.605 1.329 -0.945 -0.317 RESID 10 (L): 8.715 0.005 0.353 -0.886 0.051 -1.395 RESID 11 (Y): 2.438 -0.141 -2.312 1.527 -2.127 -0.984 RESID 12 (T): 3.294 -0.421 -0.095 0.018 0.571 -0.345 RESID 13 (A): -10.631 0.956 ----- 2.393 ----- 0.690 RESID 14 (G): 1.249 ----- -0.157 -0.334 ----- -1.608 RESID 15 (Q): -2.124 -0.295 -0.188 1.073 -0.085 -0.818 RESID 16 (C): 0.487 0.262 0.529 -0.584 0.562 0.410 RESID 17 (T): 3.809 -1.236 -0.841 -0.257 1.349 -0.927 RESID 18 (W): -1.245 -0.268 0.939 0.709 0.853 -0.875 RESID 19 (Y): -4.710 0.220 -0.114 -0.663 3.323 -1.211 RESID 20 (V): -1.515 -0.583 -1.488 1.342 0.852 -0.518 RESID 21 (Y): -2.228 -0.722 -0.816 2.891 0.562 0.570 RESID 22 (D): -2.619 0.239 -8.707 1.036 1.296 -1.038 RESID 23 (K): 3.437 -0.088 -0.019 0.158 -0.220 0.337 RESID 24 (V): -2.446 0.178 0.477 -0.807 -0.160 0.047 RESID 25 (G): 2.368 ----- 0.473 1.704 ----- 0.232 RESID 26 (G): 15.882 ----- -0.197 2.063 ----- 0.449 RESID 27 (E): -1.162 0.092 -0.173 0.057 0.556 -0.945 RESID 28 (I): 6.887 -0.392 ----- -0.259 1.534 -1.032 RESID 29 (G): ----- ----- -0.623 1.249 ----- ----- RESID 30 (S): 0.952 0.876 -0.174 -0.478 4.027 1.325 RESID 31 (T): 11.726 -0.032 0.871 0.013 0.103 -0.604 RESID 32 (W): 1.015 -0.126 -0.564 3.017 0.949 0.631 RESID 33 (G): 14.336 ----- 1.064 0.518 ----- 0.595 RESID 34 (N): -3.018 -0.412 0.196 2.745 -0.977 -0.500 RESID 35 (A): -0.259 -0.396 -8.608 0.960 1.948 -0.113 RESID 36 (N): 0.056 -0.416 -0.647 0.916 -1.543 0.259 RESID 37 (N): 2.959 0.182 0.558 1.076 3.690 0.996 RESID 38 (W): -4.794 -0.261 -0.908 0.812 1.171 0.702 RESID 39 (A): -1.563 -0.230 -0.978 0.979 0.404 -1.711 RESID 40 (A): 0.876 -0.122 -8.122 1.159 0.376 -0.041 RESID 41 (A): 1.352 -0.346 -9.104 0.441 -0.633 -0.059 RESID 42 (A): -2.151 0.146 -9.280 0.715 1.556 -1.074 RESID 43 (Q): 0.797 0.015 -8.029 2.110 0.831 -0.236 RESID 44 (G): 18.831 ----- -0.723 1.560 ----- 0.375 RESID 45 (A): -0.844 0.354 -0.543 0.245 1.060 -0.007 RESID 46 (G): 19.648 ----- 0.869 1.741 ----- 0.003 RESID 47 (F): -1.138 -0.233 0.155 3.271 1.151 0.095 RESID 48 (T): 1.505 -0.536 -0.741 3.993 0.518 0.487 RESID 49 (V): -11.316 0.568 -0.588 1.460 1.120 -0.002 RESID 50 (N): 10.634 0.288 -0.939 -1.228 1.944 0.832 RESID 51 (H): -6.280 1.368 -1.615 -1.844 0.077 0.692 RESID 52 (T): 7.030 0.349 ----- -1.966 2.977 0.818 RESID 53 (P): ----- -1.531 -0.679 -0.951 0.955 ----- RESID 54 (S): -6.831 -0.356 0.132 1.298 1.873 -2.155 RESID 55 (K): 1.007 -0.539 -0.317 2.169 0.678 0.247 RESID 56 (G): 3.096 ----- 0.661 0.596 ----- 0.676 RESID 57 (A): -0.914 0.066 -0.028 1.372 -0.053 0.025 RESID 58 (I): 0.680 0.073 2.575 0.790 -0.767 0.468 RESID 59 (L): -9.478 -0.258 -0.895 1.829 -0.396 -0.135 RESID 60 (Q): -9.294 0.364 -1.111 1.440 -1.059 1.106 RESID 61 (S): 0.128 -0.011 0.097 -0.935 2.257 0.911 RESID 62 (S): -0.594 -0.086 -1.522 0.556 0.958 -0.120 RESID 63 (E): -2.057 -0.110 0.044 1.923 4.075 0.199 RESID 64 (G): 17.925 ----- ----- 0.818 ----- 0.190 RESID 65 (P): ----- -0.165 1.627 0.867 0.228 ----- RESID 66 (F): -2.739 0.088 0.953 0.525 2.937 0.579 RESID 67 (G): 15.473 ----- -0.790 1.792 ----- -0.236 RESID 68 (H): -1.245 0.446 0.542 3.579 4.871 0.261 RESID 69 (V): -2.817 1.215 -0.380 -0.219 4.286 -1.306 RESID 70 (A): -6.487 0.080 -1.483 1.100 4.770 1.268 RESID 71 (Y): -4.460 0.350 0.309 -0.282 3.619 0.883 RESID 72 (V): -3.024 0.080 -1.381 2.166 -0.066 -0.361 RESID 73 (E): -15.370 0.036 1.562 -0.147 0.355 0.579 RESID 74 (S): 14.636 -0.366 0.002 1.297 -0.792 0.221 RESID 75 (V): 0.007 0.177 1.157 2.573 -0.308 -0.095 RESID 76 (N): -1.987 -0.036 ----- 1.172 0.666 0.194 RESID 77 (S): ----- -0.241 -0.460 2.342 0.660 ----- RESID 78 (D): -1.416 -0.027 -0.040 -0.524 0.223 -0.305 RESID 79 (G): 3.845 ----- 1.101 1.124 ----- 0.295 RESID 80 (S): -0.922 -0.898 -0.957 3.183 -0.624 0.472 RESID 81 (V): -4.221 0.400 -0.256 0.241 3.276 -0.274 RESID 82 (T): 0.813 0.362 0.066 0.852 1.906 0.273 RESID 83 (I): -1.785 0.803 1.201 0.457 1.317 0.889 RESID 84 (S): -2.520 0.174 0.019 1.734 2.349 0.517 RESID 85 (E): -8.293 0.435 -2.678 0.478 0.817 0.019 RESID 86 (M): -9.292 0.863 -1.152 -2.573 5.712 -0.226 RESID 87 (N): -10.213 -0.161 -0.099 -1.529 1.874 -0.994 RESID 88 (Y): -2.666 0.153 0.574 2.064 4.692 0.674 RESID 89 (S): -0.744 0.357 1.511 -0.413 2.911 -0.451 RESID 90 (G): 1.957 ----- 1.551 0.659 ----- -0.296 RESID 91 (G): -1.472 ----- ----- 3.013 ----- 0.121 RESID 92 (P): ----- -0.237 1.672 0.921 0.685 ----- RESID 93 (F): -3.127 0.293 -1.293 4.164 0.387 0.273 RESID 94 (S): -0.562 0.123 -0.515 1.310 2.095 -0.171 RESID 95 (V): -14.139 0.953 0.965 0.465 2.483 0.616 RESID 96 (S): -3.587 0.086 -0.691 0.054 1.644 0.316 RESID 97 (S): -3.773 0.393 0.005 0.019 2.192 -0.155 RESID 98 (R): -3.767 0.024 -0.686 1.621 3.513 0.479 RESID 99 (T): -2.137 0.109 -0.237 0.880 1.937 0.163 RESID 100 (I): -17.359 0.055 -0.352 -0.297 2.434 0.564 RESID 101 (S): -1.714 -0.307 -1.353 0.355 1.347 0.513 RESID 102 (A): -3.774 -0.039 -9.553 0.777 0.682 0.055 RESID 103 (S): -1.878 0.024 0.109 0.658 0.516 -0.136 RESID 104 (E): 1.895 0.080 -0.015 0.131 2.429 -0.079 RESID 105 (A): -1.780 -0.313 -9.051 2.410 0.828 -0.013 RESID 106 (G): 17.988 ----- 0.180 1.463 ----- 0.239 RESID 107 (N): -1.377 -0.166 0.943 1.464 -1.141 0.261 RESID 108 (Y): -1.657 -0.230 -0.495 1.421 1.534 -0.271 RESID 109 (N): -4.151 0.055 -0.414 0.184 2.048 -0.793 RESID 110 (Y): -9.005 0.339 -0.950 1.099 1.895 0.880 RESID 111 (I): -2.227 -0.398 0.034 1.271 2.365 0.808 RESID 112 (H): -17.494 -0.115 -0.654 -0.490 -0.033 -0.417 DATA CS_STAT_INFO N RMS: 7.019 ppm Count: 103 Average Difference: 0.498 +/- 7.035 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 124 Average Difference: -0.012 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 2.607 ppm Count: 103 Average Difference: 0.775 +/- 2.501 ppm DATA CS_STAT_INFO CA RMS: 1.515 ppm Count: 110 Average Difference: -0.893 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 2.014 ppm Count: 94 Average Difference: -1.262 +/- 1.579 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 103 Average Difference: -0.015 +/- 0.667 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.623 -0.113 RESID 3 (S): C 174.460 174.460 174.490 -0.030 RESID 3 (S): CA 59.400 59.400 59.035 0.365 RESID 3 (S): CB 64.820 64.820 64.314 0.506 RESID 4 (I): N 121.890 121.890 124.402 -2.512 RESID 4 (I): HA 4.210 4.210 4.003 0.207 RESID 4 (I): C 176.040 176.040 175.645 0.395 RESID 4 (I): CA 62.180 62.180 61.204 0.976 RESID 4 (I): CB 39.930 39.930 35.356 4.574 RESID 4 (I): H 8.180 8.180 8.192 -0.012 RESID 5 (S): N 119.230 119.230 121.574 -2.344 RESID 5 (S): C 174.290 174.290 175.546 -1.256 RESID 5 (S): CA 59.140 59.140 59.758 -0.618 RESID 5 (S): CB 64.930 64.930 64.728 0.202 RESID 5 (S): H 8.270 8.270 8.420 -0.150 RESID 6 (H): HA 4.650 4.650 4.637 0.013 RESID 6 (H): CA 57.240 57.240 56.672 0.568 RESID 6 (H): CB 31.150 31.150 29.421 1.730 RESID 7 (S): N 117.260 117.260 115.797 1.463 RESID 7 (S): HA 4.430 4.430 4.371 0.059 RESID 7 (S): C 174.890 174.890 174.862 0.028 RESID 7 (S): CA 59.750 59.750 58.094 1.656 RESID 7 (S): CB 64.890 64.890 62.719 2.171 RESID 7 (S): H 8.360 8.360 8.126 0.234 RESID 8 (G): N 110.140 110.140 109.868 0.272 RESID 8 (G): C 173.340 173.340 174.600 -1.260 RESID 8 (G): CA 45.920 45.920 45.039 0.881 RESID 8 (G): H 8.500 8.500 7.679 0.821 RESID 9 (N): N 118.840 118.840 122.100 -3.260 RESID 9 (N): HA 3.430 3.430 4.896 -1.466 RESID 9 (N): C 175.460 175.460 176.280 -0.820 RESID 9 (N): CA 53.400 53.400 52.459 0.941 RESID 9 (N): CB 38.780 38.780 39.823 -1.043 RESID 9 (N): H 8.280 8.280 8.846 -0.566 RESID 10 (L): N 125.560 125.560 119.455 6.105 RESID 10 (L): HA 4.250 4.250 4.231 0.019 RESID 10 (L): C 177.320 177.320 176.230 1.090 RESID 10 (L): CA 55.080 55.080 55.163 -0.083 RESID 10 (L): CB 42.110 42.110 41.276 0.834 RESID 10 (L): H 6.850 6.850 8.389 -1.539 RESID 11 (Y): N 120.920 120.920 116.723 4.197 RESID 11 (Y): HA 4.350 4.350 4.677 -0.327 RESID 11 (Y): C 174.800 174.800 176.158 -1.358 RESID 11 (Y): CA 60.200 60.200 57.107 3.093 RESID 11 (Y): CB 38.520 38.520 41.234 -2.714 RESID 11 (Y): H 7.680 7.680 7.660 0.020 RESID 12 (T): N 118.320 118.320 115.933 2.387 RESID 12 (T): HA 3.680 3.680 4.385 -0.705 RESID 12 (T): C 173.180 173.180 173.213 -0.033 RESID 12 (T): CA 65.310 65.310 62.114 3.196 RESID 12 (T): CB 70.080 70.080 69.527 0.553 RESID 12 (T): H 8.320 8.320 8.624 -0.304 RESID 13 (A): N 111.540 111.540 123.472 -11.932 RESID 13 (A): HA 3.690 3.690 3.667 0.023 RESID 13 (A): CA 53.700 53.700 50.828 2.872 RESID 13 (A): H 8.150 8.150 7.922 0.228 RESID 14 (G): N 109.410 109.410 110.772 -1.362 RESID 14 (G): C 173.310 173.310 173.620 -0.310 RESID 14 (G): CA 44.150 44.150 43.896 0.254 RESID 14 (G): H 4.990 4.990 6.736 -1.746 RESID 15 (Q): N 115.720 115.720 118.506 -2.786 RESID 15 (Q): HA 4.410 4.410 4.684 -0.274 RESID 15 (Q): C 176.310 176.310 177.061 -0.751 RESID 15 (Q): CA 55.570 55.570 53.980 1.590 RESID 15 (Q): CB 31.180 31.180 32.002 -0.822 RESID 15 (Q): H 7.170 7.170 7.839 -0.669 RESID 16 (C): N 118.020 118.020 119.443 -1.423 RESID 16 (C): HA 4.590 4.590 4.485 0.105 RESID 16 (C): C 176.730 176.730 176.756 -0.026 RESID 16 (C): CA 61.050 61.050 61.786 -0.736 RESID 16 (C): CB 28.600 28.600 28.229 0.371 RESID 16 (C): H 9.300 9.300 9.298 0.002 RESID 17 (T): N 113.910 113.910 112.720 1.190 RESID 17 (T): HA 3.180 3.180 4.238 -1.058 RESID 17 (T): C 174.260 174.260 175.760 -1.500 RESID 17 (T): CA 62.800 62.800 64.863 -2.063 RESID 17 (T): CB 69.000 69.000 68.373 0.627 RESID 17 (T): H 7.300 7.300 8.386 -1.086 RESID 18 (W): N 123.650 123.650 124.685 -1.035 RESID 18 (W): HA 4.380 4.380 4.264 0.116 RESID 18 (W): C 177.910 177.910 177.341 0.569 RESID 18 (W): CA 61.600 61.600 60.755 0.845 RESID 18 (W): CB 31.320 31.320 29.212 2.108 RESID 18 (W): H 6.640 6.640 7.244 -0.604 RESID 19 (Y): N 115.660 115.660 120.057 -4.397 RESID 19 (Y): HA 4.120 4.120 3.674 0.446 RESID 19 (Y): C 177.170 177.170 177.483 -0.313 RESID 19 (Y): CA 61.370 61.370 62.122 -0.752 RESID 19 (Y): CB 42.110 42.110 38.631 3.479 RESID 19 (Y): H 7.680 7.680 8.663 -0.983 RESID 20 (V): N 116.740 116.740 119.083 -2.343 RESID 20 (V): HA 3.030 3.030 3.552 -0.522 RESID 20 (V): C 176.410 176.410 178.036 -1.626 RESID 20 (V): CA 68.360 68.360 67.093 1.267 RESID 20 (V): CB 32.210 32.210 31.331 0.879 RESID 20 (V): H 7.450 7.450 7.676 -0.226 RESID 21 (Y): N 118.550 118.550 121.169 -2.619 RESID 21 (Y): HA 3.560 3.560 4.286 -0.726 RESID 21 (Y): C 176.490 176.490 177.442 -0.952 RESID 21 (Y): CA 63.990 63.990 61.259 2.731 RESID 21 (Y): CB 38.970 38.970 38.419 0.552 RESID 21 (Y): H 8.370 8.370 8.422 -0.052 RESID 22 (D): N 115.760 115.760 118.007 -2.247 RESID 22 (D): HA 4.260 4.260 4.041 0.219 RESID 22 (D): C 169.690 169.690 178.754 -9.064 RESID 22 (D): CA 58.010 58.010 56.577 1.433 RESID 22 (D): CB 41.770 41.770 40.534 1.236 RESID 22 (D): H 6.880 6.880 8.059 -1.179 RESID 23 (K): N 121.790 121.790 117.877 3.913 RESID 23 (K): HA 3.610 3.610 3.785 -0.175 RESID 23 (K): C 178.360 178.360 178.173 0.187 RESID 23 (K): CA 57.990 57.990 57.288 0.702 RESID 23 (K): CB 31.350 31.350 31.584 -0.234 RESID 23 (K): H 7.820 7.820 7.659 0.161 RESID 24 (V): N 108.790 108.790 111.608 -2.818 RESID 24 (V): HA 4.390 4.390 4.228 0.162 RESID 24 (V): C 176.840 176.840 176.123 0.717 RESID 24 (V): CA 61.430 61.430 61.337 0.093 RESID 24 (V): CB 31.690 31.690 31.283 0.407 RESID 24 (V): H 7.590 7.590 7.434 0.156 RESID 25 (G): N 110.620 110.620 109.014 1.606 RESID 25 (G): C 175.510 175.510 175.053 0.457 RESID 25 (G): CA 47.110 47.110 45.316 1.794 RESID 25 (G): H 7.680 7.680 7.470 0.210 RESID 26 (G): N 122.410 122.410 107.330 15.080 RESID 26 (G): C 174.470 174.470 174.381 0.089 RESID 26 (G): CA 46.440 46.440 44.556 1.884 RESID 26 (G): H 7.870 7.870 7.825 0.045 RESID 27 (E): N 116.720 116.720 118.999 -2.279 RESID 27 (E): HA 4.150 4.150 4.308 -0.158 RESID 27 (E): C 175.810 175.810 175.689 0.121 RESID 27 (E): CA 58.110 58.110 56.727 1.383 RESID 27 (E): CB 30.500 30.500 30.536 -0.036 RESID 27 (E): H 6.650 6.650 7.504 -0.854 RESID 28 (I): N 125.210 125.210 118.325 6.885 RESID 28 (I): HA 4.040 4.040 4.330 -0.290 RESID 28 (I): CA 60.160 60.160 60.428 -0.268 RESID 28 (I): CB 40.940 40.940 39.020 1.920 RESID 28 (I): H 6.330 6.330 7.351 -1.021 RESID 29 (G): C 174.050 174.050 174.563 -0.513 RESID 29 (G): CA 46.190 46.190 45.047 1.143 RESID 30 (S): N 115.530 115.530 114.313 1.217 RESID 30 (S): HA 4.140 4.140 3.810 0.330 RESID 30 (S): C 174.000 174.000 174.336 -0.336 RESID 30 (S): CA 60.180 60.180 59.721 0.459 RESID 30 (S): CB 65.150 65.150 63.443 1.707 RESID 30 (S): H 8.540 8.540 8.460 0.080 RESID 31 (T): N 124.440 124.440 115.062 9.378 RESID 31 (T): HA 4.460 4.460 4.543 -0.083 RESID 31 (T): C 175.390 175.390 173.876 1.514 RESID 31 (T): CA 61.350 61.350 61.174 0.176 RESID 31 (T): CB 69.190 69.190 69.092 0.098 RESID 31 (T): H 7.070 7.070 7.602 -0.532 RESID 32 (W): N 121.120 121.120 121.596 -0.476 RESID 32 (W): HA 4.470 4.470 4.528 -0.058 RESID 32 (W): C 175.720 175.720 176.520 -0.800 RESID 32 (W): CA 57.500 57.500 55.354 2.146 RESID 32 (W): CB 28.670 28.670 28.092 0.578 RESID 32 (W): H 7.750 7.750 7.370 0.380 RESID 33 (G): N 125.330 125.330 110.464 14.866 RESID 33 (G): C 175.520 175.520 173.755 1.765 RESID 33 (G): CA 46.390 46.390 45.497 0.893 RESID 33 (G): H 8.580 8.580 8.237 0.343 RESID 34 (N): N 118.870 118.870 120.635 -1.765 RESID 34 (N): HA 4.720 4.720 5.368 -0.648 RESID 34 (N): C 175.710 175.710 176.370 -0.660 RESID 34 (N): CA 54.630 54.630 51.950 2.680 RESID 34 (N): CB 40.050 40.050 41.487 -1.437 RESID 34 (N): H 8.780 8.780 8.151 0.629 RESID 35 (A): N 121.960 121.960 123.810 -1.850 RESID 35 (A): HA 2.920 2.920 3.557 -0.637 RESID 35 (A): C 169.710 169.710 179.113 -9.403 RESID 35 (A): CA 55.950 55.950 54.749 1.201 RESID 35 (A): CB 20.460 20.460 18.450 2.010 RESID 35 (A): H 8.750 8.750 8.727 0.023 RESID 36 (N): N 114.940 114.940 114.895 0.045 RESID 36 (N): HA 4.170 4.170 4.527 -0.357 RESID 36 (N): C 175.200 175.200 175.470 -0.270 RESID 36 (N): CA 55.930 55.930 55.309 0.621 RESID 36 (N): CB 36.690 36.690 38.327 -1.637 RESID 36 (N): H 8.410 8.410 8.515 -0.105 RESID 37 (N): N 120.180 120.180 116.848 3.332 RESID 37 (N): HA 5.060 5.060 4.935 0.125 RESID 37 (N): C 176.530 176.530 176.182 0.348 RESID 37 (N): CA 54.250 54.250 51.894 2.356 RESID 37 (N): CB 41.720 41.720 38.819 2.901 RESID 37 (N): H 8.850 8.850 7.943 0.907 RESID 38 (W): N 118.410 118.410 123.368 -4.958 RESID 38 (W): HA 4.190 4.190 4.374 -0.184 RESID 38 (W): C 177.390 177.390 178.182 -0.792 RESID 38 (W): CA 63.450 63.450 62.748 0.702 RESID 38 (W): CB 29.680 29.680 28.899 0.781 RESID 38 (W): H 8.240 8.240 7.672 0.568 RESID 39 (A): N 118.400 118.400 119.873 -1.473 RESID 39 (A): HA 3.770 3.770 4.056 -0.286 RESID 39 (A): C 178.580 178.580 179.520 -0.940 RESID 39 (A): CA 56.760 56.760 55.350 1.410 RESID 39 (A): CB 18.020 18.020 17.726 0.294 RESID 39 (A): H 7.150 7.150 8.764 -1.614 RESID 40 (A): N 121.830 121.830 121.303 0.527 RESID 40 (A): HA 3.990 3.990 4.177 -0.187 RESID 40 (A): C 171.320 171.320 179.491 -8.171 RESID 40 (A): CA 55.610 55.610 54.219 1.391 RESID 40 (A): CB 18.840 18.840 18.349 0.491 RESID 40 (A): H 8.060 8.060 7.791 0.269 RESID 41 (A): N 122.200 122.200 120.961 1.239 RESID 41 (A): HA 3.630 3.630 3.938 -0.308 RESID 41 (A): C 170.110 170.110 179.280 -9.170 RESID 41 (A): CA 55.240 55.240 54.844 0.396 RESID 41 (A): CB 18.020 18.020 18.585 -0.565 RESID 41 (A): H 8.250 8.250 8.592 -0.342 RESID 42 (A): N 119.600 119.600 120.598 -0.998 RESID 42 (A): HA 3.270 3.270 3.464 -0.194 RESID 42 (A): C 170.160 170.160 179.448 -9.288 RESID 42 (A): CA 55.480 55.480 55.011 0.469 RESID 42 (A): CB 19.890 19.890 18.108 1.782 RESID 42 (A): H 7.710 7.710 8.594 -0.884 RESID 43 (Q): N 118.750 118.750 118.397 0.353 RESID 43 (Q): HA 4.340 4.340 3.970 0.370 RESID 43 (Q): C 170.980 170.980 178.965 -7.985 RESID 43 (Q): CA 60.200 60.200 58.122 2.078 RESID 43 (Q): CB 29.710 29.710 28.697 1.014 RESID 43 (Q): H 7.880 7.880 7.755 0.125 RESID 44 (G): N 125.760 125.760 106.188 19.572 RESID 44 (G): C 174.300 174.300 174.750 -0.450 RESID 44 (G): CA 47.660 47.660 46.039 1.621 RESID 44 (G): H 8.010 8.010 7.883 0.127 RESID 45 (A): N 121.480 121.480 122.095 -0.615 RESID 45 (A): HA 4.620 4.620 4.284 0.336 RESID 45 (A): C 177.190 177.190 177.137 0.053 RESID 45 (A): CA 52.680 52.680 51.668 1.012 RESID 45 (A): CB 20.560 20.560 19.202 1.358 RESID 45 (A): H 7.540 7.540 7.381 0.159 RESID 46 (G): N 123.690 123.690 106.573 17.117 RESID 46 (G): C 174.980 174.980 173.939 1.041 RESID 46 (G): CA 46.540 46.540 44.670 1.870 RESID 46 (G): H 7.680 7.680 7.394 0.286 RESID 47 (F): N 119.960 119.960 119.199 0.761 RESID 47 (F): HA 4.620 4.620 4.567 0.053 RESID 47 (F): C 176.120 176.120 176.128 -0.008 RESID 47 (F): CA 59.000 59.000 54.476 4.524 RESID 47 (F): CB 40.350 40.350 39.670 0.680 RESID 47 (F): H 8.280 8.280 7.895 0.385 RESID 48 (T): N 120.680 120.680 120.118 0.562 RESID 48 (T): HA 4.190 4.190 4.326 -0.136 RESID 48 (T): C 173.000 173.000 173.691 -0.691 RESID 48 (T): CA 65.150 65.150 62.482 2.668 RESID 48 (T): CB 70.530 70.530 67.276 3.254 RESID 48 (T): H 9.260 9.260 8.610 0.650 RESID 49 (V): N 111.320 111.320 125.633 -14.313 RESID 49 (V): HA 5.380 5.380 4.627 0.753 RESID 49 (V): C 175.570 175.570 174.465 1.105 RESID 49 (V): CA 61.510 61.510 60.664 0.846 RESID 49 (V): CB 34.960 34.960 33.596 1.364 RESID 49 (V): H 8.560 8.560 7.858 0.702 RESID 50 (N): N 125.000 125.000 125.284 -0.284 RESID 50 (N): HA 4.800 4.800 5.167 -0.367 RESID 50 (N): C 174.270 174.270 173.235 1.035 RESID 50 (N): CA 53.430 53.430 52.392 1.038 RESID 50 (N): CB 39.100 39.100 41.051 -1.951 RESID 50 (N): H 9.010 9.010 8.305 0.705 RESID 51 (H): N 114.650 114.650 113.932 0.718 RESID 51 (H): HA 5.760 5.760 5.301 0.459 RESID 51 (H): C 174.060 174.060 173.817 0.243 RESID 51 (H): CA 56.360 56.360 55.979 0.381 RESID 51 (H): CB 29.980 29.980 30.166 -0.186 RESID 51 (H): H 8.550 8.550 8.599 -0.049 RESID 52 (T): N 119.910 119.910 118.230 1.680 RESID 52 (T): HA 4.600 4.600 4.633 -0.033 RESID 52 (T): CA 60.140 60.140 60.339 -0.199 RESID 52 (T): CB 71.890 71.890 70.507 1.383 RESID 52 (T): H 8.500 8.500 8.294 0.206 RESID 53 (P): HA 2.920 2.920 4.040 -1.120 RESID 53 (P): C 175.410 175.410 175.460 -0.050 RESID 53 (P): CA 62.460 62.460 62.849 -0.389 RESID 53 (P): CB 33.410 33.410 32.384 1.026 RESID 54 (S): N 108.990 108.990 115.420 -6.430 RESID 54 (S): HA 4.300 4.300 4.373 -0.073 RESID 54 (S): C 172.380 172.380 172.442 -0.062 RESID 54 (S): CA 58.270 58.270 57.416 0.854 RESID 54 (S): CB 66.620 66.620 63.979 2.641 RESID 54 (S): H 6.000 6.000 7.919 -1.919 RESID 55 (K): N 124.470 124.470 123.597 0.873 RESID 55 (K): HA 3.500 3.500 3.987 -0.487 RESID 55 (K): C 177.150 177.150 177.815 -0.665 RESID 55 (K): CA 59.850 59.850 57.730 2.120 RESID 55 (K): CB 33.010 33.010 32.309 0.702 RESID 55 (K): H 8.860 8.860 8.597 0.263 RESID 56 (G): N 116.710 116.710 113.845 2.865 RESID 56 (G): C 173.430 173.430 173.148 0.282 RESID 56 (G): CA 45.600 45.600 45.142 0.458 RESID 56 (G): H 8.950 8.950 8.416 0.534 RESID 57 (A): N 118.940 118.940 120.108 -1.168 RESID 57 (A): HA 4.630 4.630 5.059 -0.429 RESID 57 (A): C 174.570 174.570 175.259 -0.689 RESID 57 (A): CA 51.840 51.840 49.882 1.958 RESID 57 (A): CB 20.960 20.960 22.069 -1.109 RESID 57 (A): H 7.420 7.420 7.348 0.072 RESID 58 (I): N 117.340 117.340 118.313 -0.973 RESID 58 (I): HA 4.720 4.720 4.750 -0.030 RESID 58 (I): C 176.920 176.920 174.347 2.573 RESID 58 (I): CA 60.910 60.910 60.862 0.048 RESID 58 (I): CB 41.820 41.820 42.102 -0.282 RESID 58 (I): H 8.350 8.350 8.697 -0.347 RESID 59 (L): N 112.330 112.330 127.258 -14.928 RESID 59 (L): HA 4.220 4.220 4.727 -0.507 RESID 59 (L): C 174.530 174.530 174.826 -0.296 RESID 59 (L): CA 56.430 56.430 53.624 2.805 RESID 59 (L): CB 44.160 44.160 43.074 1.087 RESID 59 (L): H 8.430 8.430 8.950 -0.520 RESID 60 (Q): N 111.170 111.170 128.155 -16.985 RESID 60 (Q): HA 4.970 4.970 5.305 -0.335 RESID 60 (Q): C 172.980 172.980 173.974 -0.994 RESID 60 (Q): CA 56.720 56.720 53.829 2.891 RESID 60 (Q): CB 30.950 30.950 31.887 -0.936 RESID 60 (Q): H 9.490 9.490 8.487 1.003 RESID 61 (S): N 118.550 118.550 118.543 0.007 RESID 61 (S): HA 4.940 4.940 5.006 -0.066 RESID 61 (S): C 174.370 174.370 174.236 0.134 RESID 61 (S): CA 56.570 56.570 55.411 1.159 RESID 61 (S): CB 67.130 67.130 64.843 2.287 RESID 61 (S): H 8.800 8.800 8.864 -0.064 RESID 62 (S): N 120.910 120.910 119.006 1.904 RESID 62 (S): HA 4.540 4.540 4.489 0.051 RESID 62 (S): C 173.560 173.560 174.222 -0.662 RESID 62 (S): CA 59.270 59.270 59.454 -0.184 RESID 62 (S): CB 64.390 64.390 63.370 1.020 RESID 62 (S): H 8.900 8.900 8.750 0.150 RESID 63 (E): N 121.810 121.810 121.346 0.464 RESID 63 (E): HA 4.220 4.220 4.481 -0.261 RESID 63 (E): C 176.030 176.030 175.424 0.606 RESID 63 (E): CA 57.840 57.840 55.790 2.050 RESID 63 (E): CB 32.170 32.170 31.611 0.558 RESID 63 (E): H 8.040 8.040 7.270 0.770 RESID 64 (G): N 125.900 125.900 111.003 14.897 RESID 64 (G): CA 45.490 45.490 45.333 0.157 RESID 64 (G): H 8.200 8.200 8.211 -0.011 RESID 65 (P): HA 4.040 4.040 4.270 -0.230 RESID 65 (P): C 177.870 177.870 176.155 1.715 RESID 65 (P): CA 65.610 65.610 64.025 1.585 RESID 65 (P): CB 32.160 32.160 31.683 0.477 RESID 66 (F): N 112.970 112.970 116.366 -3.396 RESID 66 (F): HA 4.920 4.920 4.710 0.210 RESID 66 (F): C 176.190 176.190 176.309 -0.119 RESID 66 (F): CA 57.420 57.420 58.069 -0.649 RESID 66 (F): CB 42.360 42.360 40.188 2.172 RESID 66 (F): H 8.490 8.490 8.031 0.459 RESID 67 (G): N 124.370 124.370 105.478 18.892 RESID 67 (G): C 172.480 172.480 172.596 -0.116 RESID 67 (G): CA 46.860 46.860 45.012 1.848 RESID 67 (G): H 6.940 6.940 7.636 -0.696 RESID 68 (H): N 117.820 117.820 119.509 -1.689 RESID 68 (H): HA 5.020 5.020 5.078 -0.058 RESID 68 (H): C 173.790 173.790 173.295 0.495 RESID 68 (H): CA 58.230 58.230 55.489 2.741 RESID 68 (H): CB 36.120 36.120 31.978 4.142 RESID 68 (H): H 8.590 8.590 8.426 0.164 RESID 69 (V): N 116.830 116.830 121.577 -4.747 RESID 69 (V): HA 5.320 5.320 5.173 0.147 RESID 69 (V): C 173.060 173.060 173.863 -0.803 RESID 69 (V): CA 58.940 58.940 59.324 -0.384 RESID 69 (V): CB 37.700 37.700 32.820 4.880 RESID 69 (V): H 6.040 6.040 7.785 -1.745 RESID 70 (A): N 120.820 120.820 129.519 -8.699 RESID 70 (A): HA 4.510 4.510 4.631 -0.121 RESID 70 (A): C 173.870 173.870 175.690 -1.820 RESID 70 (A): CA 51.560 51.560 50.063 1.497 RESID 70 (A): CB 26.390 26.390 21.852 4.538 RESID 70 (A): H 8.890 8.890 8.756 0.134 RESID 71 (Y): N 121.640 121.640 127.199 -5.559 RESID 71 (Y): HA 4.890 4.890 4.499 0.391 RESID 71 (Y): C 174.620 174.620 174.483 0.137 RESID 71 (Y): CA 58.140 58.140 57.806 0.334 RESID 71 (Y): CB 42.850 42.850 39.344 3.506 RESID 71 (Y): H 9.310 9.310 8.462 0.848 RESID 72 (V): N 126.010 126.010 127.669 -1.659 RESID 72 (V): HA 3.880 3.880 3.685 0.195 RESID 72 (V): C 174.250 174.250 175.590 -1.340 RESID 72 (V): CA 64.970 64.970 62.847 2.123 RESID 72 (V): CB 31.470 31.470 30.325 1.145 RESID 72 (V): H 8.230 8.230 8.646 -0.416 RESID 73 (E): N 112.690 112.690 129.354 -16.664 RESID 73 (E): HA 4.250 4.250 4.052 0.198 RESID 73 (E): C 178.020 178.020 176.432 1.588 RESID 73 (E): CA 58.400 58.400 58.136 0.264 RESID 73 (E): CB 31.050 31.050 30.572 0.478 RESID 73 (E): H 8.820 8.820 8.683 0.137 RESID 74 (S): N 125.880 125.880 111.568 14.312 RESID 74 (S): HA 4.330 4.330 4.611 -0.281 RESID 74 (S): C 172.030 172.030 171.997 0.033 RESID 74 (S): CA 59.220 59.220 57.844 1.376 RESID 74 (S): CB 65.620 65.620 66.781 -1.161 RESID 74 (S): H 7.900 7.900 7.795 0.105 RESID 75 (V): N 122.760 122.760 124.196 -1.436 RESID 75 (V): HA 4.320 4.320 4.073 0.247 RESID 75 (V): C 176.270 176.270 175.132 1.138 RESID 75 (V): CA 63.380 63.380 61.050 2.329 RESID 75 (V): CB 32.750 32.750 32.569 0.181 RESID 75 (V): H 8.400 8.400 8.453 -0.053 RESID 76 (N): N 125.270 125.270 127.039 -1.769 RESID 76 (N): HA 4.790 4.790 4.874 -0.084 RESID 76 (N): CA 54.260 54.260 53.316 0.944 RESID 76 (N): CB 39.960 39.960 39.652 0.308 RESID 76 (N): H 9.080 9.080 8.949 0.131 RESID 77 (S): HA 4.130 4.130 4.248 -0.118 RESID 77 (S): C 174.410 174.410 174.925 -0.515 RESID 77 (S): CA 62.670 62.670 60.872 1.798 RESID 77 (S): CB 63.600 63.600 63.083 0.517 RESID 78 (D): N 118.590 118.590 119.727 -1.137 RESID 78 (D): HA 4.580 4.580 4.576 0.004 RESID 78 (D): C 176.790 176.790 177.104 -0.314 RESID 78 (D): CA 53.960 53.960 54.409 -0.449 RESID 78 (D): CB 40.880 40.880 40.308 0.572 RESID 78 (D): H 7.980 7.980 8.337 -0.357 RESID 79 (G): N 109.220 109.220 105.972 3.248 RESID 79 (G): C 173.470 173.470 173.424 0.046 RESID 79 (G): CA 46.050 46.050 45.125 0.925 RESID 79 (G): H 8.180 8.180 8.026 0.154 RESID 80 (S): N 114.200 114.200 118.254 -4.054 RESID 80 (S): HA 4.350 4.350 5.020 -0.670 RESID 80 (S): C 172.630 172.630 173.956 -1.326 RESID 80 (S): CA 59.580 59.580 58.264 1.316 RESID 80 (S): CB 65.710 65.710 64.303 1.407 RESID 80 (S): H 7.930 7.930 7.632 0.298 RESID 81 (V): N 118.060 118.060 124.701 -6.641 RESID 81 (V): HA 4.690 4.690 4.290 0.400 RESID 81 (V): C 175.220 175.220 175.823 -0.603 RESID 81 (V): CA 61.980 61.980 60.848 1.132 RESID 81 (V): CB 36.810 36.810 32.521 4.289 RESID 81 (V): H 8.820 8.820 8.984 -0.164 RESID 82 (T): N 125.170 125.170 125.324 -0.154 RESID 82 (T): HA 5.190 5.190 4.751 0.439 RESID 82 (T): C 174.150 174.150 173.970 0.180 RESID 82 (T): CA 63.440 63.440 63.316 0.124 RESID 82 (T): CB 70.520 70.520 68.520 2.000 RESID 82 (T): H 9.020 9.020 9.004 0.016 RESID 83 (I): N 120.970 120.970 123.214 -2.244 RESID 83 (I): HA 5.640 5.640 5.001 0.639 RESID 83 (I): C 175.030 175.030 173.835 1.195 RESID 83 (I): CA 59.440 59.440 58.890 0.550 RESID 83 (I): CB 42.170 42.170 42.175 -0.005 RESID 83 (I): H 9.280 9.280 8.602 0.677 RESID 84 (S): N 115.430 115.430 117.908 -2.478 RESID 84 (S): HA 5.590 5.590 5.096 0.494 RESID 84 (S): C 173.130 173.130 172.728 0.402 RESID 84 (S): CA 58.050 58.050 57.526 0.524 RESID 84 (S): CB 67.140 67.140 66.597 0.543 RESID 84 (S): H 9.600 9.600 8.808 0.792 RESID 85 (E): N 117.660 117.660 123.169 -5.509 RESID 85 (E): HA 5.180 5.180 4.629 0.551 RESID 85 (E): C 171.780 171.780 174.664 -2.884 RESID 85 (E): CA 54.880 54.880 54.768 0.112 RESID 85 (E): CB 33.540 33.540 32.056 1.484 RESID 85 (E): H 8.800 8.800 8.125 0.675 RESID 86 (M): N 118.950 118.950 126.686 -7.736 RESID 86 (M): HA 5.250 5.250 4.322 0.928 RESID 86 (M): C 175.010 175.010 177.036 -2.026 RESID 86 (M): CA 53.880 53.880 56.770 -2.890 RESID 86 (M): CB 38.240 38.240 32.715 5.525 RESID 86 (M): H 8.490 8.490 8.570 -0.080 RESID 87 (N): N 116.670 116.670 124.297 -7.627 RESID 87 (N): HA 4.190 4.190 4.447 -0.257 RESID 87 (N): C 174.810 174.810 175.997 -1.187 RESID 87 (N): CA 54.520 54.520 56.098 -1.578 RESID 87 (N): CB 39.330 39.330 37.523 1.807 RESID 87 (N): H 8.250 8.250 8.925 -0.675 RESID 88 (Y): N 119.600 119.600 120.215 -0.615 RESID 88 (Y): HA 4.290 4.290 4.094 0.196 RESID 88 (Y): C 175.620 175.620 174.370 1.250 RESID 88 (Y): CA 60.720 60.720 59.114 1.606 RESID 88 (Y): CB 41.430 41.430 36.734 4.696 RESID 88 (Y): H 8.940 8.940 8.522 0.418 RESID 89 (S): N 113.120 113.120 111.980 1.140 RESID 89 (S): HA 4.320 4.320 4.085 0.235 RESID 89 (S): C 174.860 174.860 173.770 1.090 RESID 89 (S): CA 58.690 58.690 59.416 -0.726 RESID 89 (S): CB 65.140 65.140 62.442 2.698 RESID 89 (S): H 8.060 8.060 8.426 -0.366 RESID 90 (G): N 110.450 110.450 109.762 0.688 RESID 90 (G): C 174.680 174.680 173.314 1.366 RESID 90 (G): CA 45.950 45.950 46.025 -0.075 RESID 90 (G): H 8.180 8.180 8.897 -0.717 RESID 91 (G): N 108.710 108.710 111.361 -2.651 RESID 91 (G): CA 45.880 45.880 42.946 2.934 RESID 91 (G): H 8.330 8.330 7.605 0.725 RESID 92 (P): HA 4.040 4.040 4.092 -0.052 RESID 92 (P): C 177.930 177.930 176.141 1.789 RESID 92 (P): CA 64.710 64.710 63.670 1.040 RESID 92 (P): CB 32.690 32.690 31.401 1.289 RESID 93 (F): N 113.220 113.220 117.217 -3.997 RESID 93 (F): HA 4.480 4.480 4.138 0.342 RESID 93 (F): C 174.490 174.490 176.188 -1.698 RESID 93 (F): CA 62.890 62.890 59.208 3.682 RESID 93 (F): CB 37.410 37.410 37.212 0.198 RESID 93 (F): H 8.350 8.350 8.331 0.019 RESID 94 (S): N 115.680 115.680 118.381 -2.701 RESID 94 (S): HA 4.620 4.620 4.431 0.189 RESID 94 (S): C 174.290 174.290 174.602 -0.312 RESID 94 (S): CA 59.150 59.150 59.253 -0.103 RESID 94 (S): CB 64.690 64.690 62.951 1.739 RESID 94 (S): H 7.980 7.980 8.070 -0.090 RESID 95 (V): N 112.520 112.520 127.422 -14.902 RESID 95 (V): HA 4.830 4.830 3.902 0.928 RESID 95 (V): C 175.770 175.770 174.692 1.078 RESID 95 (V): CA 62.520 62.520 62.250 0.270 RESID 95 (V): CB 34.010 34.010 32.024 1.986 RESID 95 (V): H 8.840 8.840 7.896 0.944 RESID 96 (S): N 122.260 122.260 127.505 -5.245 RESID 96 (S): HA 4.810 4.810 4.477 0.333 RESID 96 (S): C 172.250 172.250 173.752 -1.502 RESID 96 (S): CA 58.080 58.080 58.088 -0.008 RESID 96 (S): CB 66.590 66.590 62.585 4.005 RESID 96 (S): H 9.190 9.190 9.046 0.144 RESID 97 (S): N 112.810 112.810 123.036 -10.226 RESID 97 (S): HA 5.620 5.620 4.631 0.989 RESID 97 (S): C 174.130 174.130 174.453 -0.323 RESID 97 (S): CA 57.260 57.260 59.129 -1.869 RESID 97 (S): CB 66.740 66.740 63.279 3.461 RESID 97 (S): H 8.290 8.290 8.115 0.175 RESID 98 (R): N 122.640 122.640 126.327 -3.687 RESID 98 (R): HA 4.650 4.650 4.787 -0.137 RESID 98 (R): C 174.030 174.030 175.331 -1.301 RESID 98 (R): CA 56.640 56.640 53.842 2.799 RESID 98 (R): CB 36.240 36.240 32.988 3.252 RESID 98 (R): H 8.380 8.380 8.941 -0.561 RESID 99 (T): N 118.220 118.220 117.552 0.668 RESID 99 (T): HA 5.280 5.280 5.184 0.096 RESID 99 (T): C 173.930 173.930 173.716 0.214 RESID 99 (T): CA 62.820 62.820 61.579 1.241 RESID 99 (T): CB 71.360 71.360 70.172 1.188 RESID 99 (T): H 8.650 8.650 8.300 0.350 RESID 100 (I): N 112.130 112.130 128.000 -15.870 RESID 100 (I): HA 4.290 4.290 4.182 0.108 RESID 100 (I): C 175.190 175.190 175.662 -0.472 RESID 100 (I): CA 60.340 60.340 58.781 1.559 RESID 100 (I): CB 40.390 40.390 37.888 2.502 RESID 100 (I): H 9.560 9.560 9.009 0.551 RESID 101 (S): N 121.940 121.940 123.911 -1.971 RESID 101 (S): HA 4.120 4.120 4.552 -0.432 RESID 101 (S): C 174.230 174.230 175.517 -1.287 RESID 101 (S): CA 59.450 59.450 57.939 1.511 RESID 101 (S): CB 65.410 65.410 64.107 1.303 RESID 101 (S): H 8.860 8.860 8.860 0.000 RESID 102 (A): N 123.870 123.870 128.851 -4.981 RESID 102 (A): HA 3.910 3.910 3.926 -0.016 RESID 102 (A): C 170.440 170.440 179.093 -8.653 RESID 102 (A): CA 56.360 56.360 55.510 0.850 RESID 102 (A): CB 19.430 19.430 18.584 0.846 RESID 102 (A): H 8.860 8.860 8.710 0.150 RESID 103 (S): N 109.980 109.980 113.246 -3.266 RESID 103 (S): HA 4.200 4.200 4.072 0.128 RESID 103 (S): C 176.050 176.050 176.027 0.023 RESID 103 (S): CA 61.680 61.680 60.812 0.868 RESID 103 (S): CB 63.640 63.640 62.742 0.898 RESID 103 (S): H 8.180 8.180 8.166 0.014 RESID 104 (E): N 121.250 121.250 120.386 0.864 RESID 104 (E): HA 4.260 4.260 4.232 0.028 RESID 104 (E): C 178.240 178.240 177.598 0.642 RESID 104 (E): CA 57.960 57.960 56.524 1.436 RESID 104 (E): CB 32.210 32.210 30.005 2.205 RESID 104 (E): H 7.560 7.560 7.713 -0.153 RESID 105 (A): N 121.520 121.520 122.391 -0.871 RESID 105 (A): HA 4.060 4.060 4.458 -0.398 RESID 105 (A): C 170.230 170.230 179.243 -9.013 RESID 105 (A): CA 57.080 57.080 54.650 2.430 RESID 105 (A): CB 19.320 19.320 18.462 0.858 RESID 105 (A): H 8.280 8.280 8.100 0.180 RESID 106 (G): N 121.950 121.950 104.937 17.013 RESID 106 (G): C 174.110 174.110 175.152 -1.042 RESID 106 (G): CA 46.780 46.780 45.882 0.898 RESID 106 (G): H 8.360 8.360 8.081 0.279 RESID 107 (N): N 117.130 117.130 120.255 -3.125 RESID 107 (N): HA 4.480 4.480 4.560 -0.080 RESID 107 (N): C 175.110 175.110 175.466 -0.356 RESID 107 (N): CA 54.220 54.220 54.143 0.077 RESID 107 (N): CB 38.890 38.890 39.055 -0.165 RESID 107 (N): H 7.830 7.830 7.499 0.331 RESID 108 (Y): N 117.300 117.300 118.577 -1.277 RESID 108 (Y): HA 4.620 4.620 4.511 0.109 RESID 108 (Y): C 174.810 174.810 175.854 -1.044 RESID 108 (Y): CA 58.700 58.700 59.740 -1.040 RESID 108 (Y): CB 41.260 41.260 38.395 2.865 RESID 108 (Y): H 7.020 7.020 7.303 -0.283 RESID 109 (N): N 117.260 117.260 118.507 -1.247 RESID 109 (N): HA 5.020 5.020 5.392 -0.372 RESID 109 (N): C 173.590 173.590 174.203 -0.613 RESID 109 (N): CA 53.140 53.140 53.718 -0.578 RESID 109 (N): CB 41.590 41.590 40.718 0.872 RESID 109 (N): H 7.910 7.910 8.607 -0.697 RESID 110 (Y): N 117.410 117.410 116.658 0.752 RESID 110 (Y): HA 5.300 5.300 5.595 -0.295 RESID 110 (Y): C 174.450 174.450 173.553 0.897 RESID 110 (Y): CA 57.740 57.740 56.094 1.645 RESID 110 (Y): CB 41.580 41.580 42.298 -0.718 RESID 110 (Y): H 9.340 9.340 9.234 0.106 RESID 111 (I): N 123.080 123.080 117.565 5.515 RESID 111 (I): HA 4.360 4.360 4.572 -0.212 RESID 111 (I): C 175.250 175.250 173.922 1.328 RESID 111 (I): CA 61.530 61.530 59.678 1.853 RESID 111 (I): CB 40.560 40.560 40.839 -0.279 RESID 111 (I): H 9.320 9.320 8.769 0.551 RESID 112 (H): N 109.020 109.020 120.713 -11.693 RESID 112 (H): HA 4.560 4.560 4.970 -0.410 RESID 112 (H): C 173.980 173.980 173.781 0.199 RESID 112 (H): CA 57.550 57.550 54.910 2.640 RESID 112 (H): CB 31.350 31.350 31.981 -0.631 RESID 112 (H): H 8.710 8.710 7.602 1.108 N HA C CA CB H RESID 4 (I): -2.512 0.207 0.395 0.976 4.574 -0.012 RESID 5 (S): -2.344 ----- -1.256 -0.618 0.202 -0.150 RESID 6 (H): ----- 0.013 ----- 0.568 1.730 ----- RESID 7 (S): 1.463 0.059 0.028 1.656 2.171 0.234 RESID 8 (G): 0.272 ----- -1.260 0.881 ----- 0.821 RESID 9 (N): -3.260 -1.466 -0.820 0.941 -1.043 -0.566 RESID 10 (L): 6.105 0.019 1.090 -0.083 0.834 -1.539 RESID 11 (Y): 4.197 -0.327 -1.358 3.093 -2.714 0.020 RESID 12 (T): 2.387 -0.705 -0.033 3.196 0.553 -0.304 RESID 13 (A): -11.932 0.023 ----- 2.872 ----- 0.228 RESID 14 (G): -1.362 ----- -0.310 0.254 ----- -1.746 RESID 15 (Q): -2.786 -0.274 -0.751 1.590 -0.822 -0.669 RESID 16 (C): -1.423 0.105 -0.026 -0.736 0.371 0.002 RESID 17 (T): 1.190 -1.058 -1.500 -2.063 0.627 -1.086 RESID 18 (W): -1.035 0.116 0.569 0.845 2.108 -0.604 RESID 19 (Y): -4.397 0.446 -0.313 -0.752 3.479 -0.983 RESID 20 (V): -2.343 -0.522 -1.626 1.267 0.879 -0.226 RESID 21 (Y): -2.619 -0.726 -0.952 2.731 0.552 -0.052 RESID 22 (D): -2.247 0.219 -9.064 1.433 1.236 -1.179 RESID 23 (K): 3.913 -0.175 0.187 0.702 -0.234 0.161 RESID 24 (V): -2.818 0.162 0.717 0.093 0.407 0.156 RESID 25 (G): 1.606 ----- 0.457 1.794 ----- 0.210 RESID 26 (G): 15.080 ----- 0.089 1.884 ----- 0.045 RESID 27 (E): -2.279 -0.158 0.121 1.383 -0.036 -0.854 RESID 28 (I): 6.885 -0.290 ----- -0.268 1.920 -1.021 RESID 29 (G): ----- ----- -0.513 1.143 ----- ----- RESID 30 (S): 1.217 0.330 -0.336 0.459 1.707 0.080 RESID 31 (T): 9.378 -0.083 1.514 0.176 0.098 -0.532 RESID 32 (W): -0.476 -0.058 -0.800 2.146 0.578 0.380 RESID 33 (G): 14.866 ----- 1.765 0.893 ----- 0.343 RESID 34 (N): -1.765 -0.648 -0.660 2.680 -1.437 0.629 RESID 35 (A): -1.850 -0.637 -9.403 1.201 2.010 0.023 RESID 36 (N): 0.045 -0.357 -0.270 0.621 -1.637 -0.105 RESID 37 (N): 3.332 0.125 0.348 2.356 2.901 0.907 RESID 38 (W): -4.958 -0.184 -0.792 0.702 0.781 0.568 RESID 39 (A): -1.473 -0.286 -0.940 1.410 0.294 -1.614 RESID 40 (A): 0.527 -0.187 -8.171 1.391 0.491 0.269 RESID 41 (A): 1.239 -0.308 -9.170 0.396 -0.565 -0.342 RESID 42 (A): -0.998 -0.194 -9.288 0.469 1.782 -0.884 RESID 43 (Q): 0.353 0.370 -7.985 2.078 1.014 0.125 RESID 44 (G): 19.572 ----- -0.450 1.621 ----- 0.127 RESID 45 (A): -0.615 0.336 0.053 1.012 1.358 0.159 RESID 46 (G): 17.117 ----- 1.041 1.870 ----- 0.286 RESID 47 (F): 0.761 0.053 -0.008 4.524 0.680 0.385 RESID 48 (T): 0.562 -0.136 -0.691 2.668 3.254 0.650 RESID 49 (V): -14.313 0.753 1.105 0.846 1.364 0.702 RESID 50 (N): -0.284 -0.367 1.035 1.038 -1.951 0.705 RESID 51 (H): 0.718 0.459 0.243 0.381 -0.186 -0.049 RESID 52 (T): 1.680 -0.033 ----- -0.199 1.383 0.206 RESID 53 (P): ----- -1.120 -0.050 -0.389 1.026 ----- RESID 54 (S): -6.430 -0.073 -0.062 0.854 2.641 -1.919 RESID 55 (K): 0.873 -0.487 -0.665 2.120 0.702 0.263 RESID 56 (G): 2.865 ----- 0.282 0.458 ----- 0.534 RESID 57 (A): -1.168 -0.429 -0.689 1.958 -1.109 0.072 RESID 58 (I): -0.973 -0.030 2.573 0.048 -0.282 -0.347 RESID 59 (L): -14.928 -0.507 -0.296 2.805 1.087 -0.520 RESID 60 (Q): -16.985 -0.335 -0.994 2.891 -0.936 1.003 RESID 61 (S): 0.007 -0.066 0.134 1.159 2.287 -0.064 RESID 62 (S): 1.904 0.051 -0.662 -0.184 1.020 0.150 RESID 63 (E): 0.464 -0.261 0.606 2.050 0.558 0.770 RESID 64 (G): 14.897 ----- ----- 0.157 ----- -0.011 RESID 65 (P): ----- -0.230 1.715 1.585 0.477 ----- RESID 66 (F): -3.396 0.210 -0.119 -0.649 2.172 0.459 RESID 67 (G): 18.892 ----- -0.116 1.848 ----- -0.696 RESID 68 (H): -1.689 -0.058 0.495 2.741 4.142 0.164 RESID 69 (V): -4.747 0.147 -0.803 -0.384 4.880 -1.745 RESID 70 (A): -8.699 -0.121 -1.820 1.497 4.538 0.134 RESID 71 (Y): -5.559 0.391 0.137 0.334 3.506 0.848 RESID 72 (V): -1.659 0.195 -1.340 2.123 1.145 -0.416 RESID 73 (E): -16.664 0.198 1.588 0.264 0.478 0.137 RESID 74 (S): 14.312 -0.281 0.033 1.376 -1.161 0.105 RESID 75 (V): -1.436 0.247 1.138 2.329 0.181 -0.053 RESID 76 (N): -1.769 -0.084 ----- 0.944 0.308 0.131 RESID 77 (S): ----- -0.118 -0.515 1.798 0.517 ----- RESID 78 (D): -1.137 0.004 -0.314 -0.449 0.572 -0.357 RESID 79 (G): 3.248 ----- 0.046 0.925 ----- 0.154 RESID 80 (S): -4.054 -0.670 -1.326 1.316 1.407 0.298 RESID 81 (V): -6.641 0.400 -0.603 1.132 4.289 -0.164 RESID 82 (T): -0.154 0.439 0.180 0.124 2.000 0.016 RESID 83 (I): -2.244 0.639 1.195 0.550 -0.005 0.677 RESID 84 (S): -2.478 0.494 0.402 0.524 0.543 0.792 RESID 85 (E): -5.509 0.551 -2.884 0.112 1.484 0.675 RESID 86 (M): -7.736 0.928 -2.026 -2.890 5.525 -0.080 RESID 87 (N): -7.627 -0.257 -1.187 -1.578 1.807 -0.675 RESID 88 (Y): -0.615 0.196 1.250 1.606 4.696 0.418 RESID 89 (S): 1.140 0.235 1.090 -0.726 2.698 -0.366 RESID 90 (G): 0.688 ----- 1.366 -0.075 ----- -0.717 RESID 91 (G): -2.651 ----- ----- 2.934 ----- 0.725 RESID 92 (P): ----- -0.052 1.789 1.040 1.289 ----- RESID 93 (F): -3.997 0.342 -1.698 3.682 0.198 0.019 RESID 94 (S): -2.701 0.189 -0.312 -0.103 1.739 -0.090 RESID 95 (V): -14.902 0.928 1.078 0.270 1.986 0.944 RESID 96 (S): -5.245 0.333 -1.502 -0.008 4.005 0.144 RESID 97 (S): -10.226 0.989 -0.323 -1.869 3.461 0.175 RESID 98 (R): -3.687 -0.137 -1.301 2.799 3.252 -0.561 RESID 99 (T): 0.668 0.096 0.214 1.241 1.188 0.350 RESID 100 (I): -15.870 0.108 -0.472 1.559 2.502 0.551 RESID 101 (S): -1.971 -0.432 -1.287 1.511 1.303 0.000 RESID 102 (A): -4.981 -0.016 -8.653 0.850 0.846 0.150 RESID 103 (S): -3.266 0.128 0.023 0.868 0.898 0.014 RESID 104 (E): 0.864 0.028 0.642 1.436 2.205 -0.153 RESID 105 (A): -0.871 -0.398 -9.013 2.430 0.858 0.180 RESID 106 (G): 17.013 ----- -1.042 0.898 ----- 0.279 RESID 107 (N): -3.125 -0.080 -0.356 0.077 -0.165 0.331 RESID 108 (Y): -1.277 0.109 -1.044 -1.040 2.865 -0.283 RESID 109 (N): -1.247 -0.372 -0.613 -0.578 0.872 -0.697 RESID 110 (Y): 0.752 -0.295 0.897 1.645 -0.718 0.106 RESID 111 (I): 5.515 -0.212 1.328 1.853 -0.279 0.551 RESID 112 (H): -11.693 -0.410 0.199 2.640 -0.631 1.108 DATA CS_STAT_INFO N RMS: 6.970 ppm Count: 103 Average Difference: 0.811 +/- 6.957 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 124 Average Difference: 0.035 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 2.642 ppm Count: 103 Average Difference: 0.793 +/- 2.532 ppm DATA CS_STAT_INFO CA RMS: 1.591 ppm Count: 110 Average Difference: -1.003 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.994 ppm Count: 94 Average Difference: -1.192 +/- 1.607 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 103 Average Difference: 0.025 +/- 0.616 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.269 0.241 RESID 3 (S): C 174.460 174.460 174.193 0.267 RESID 3 (S): CA 59.400 59.400 59.225 0.175 RESID 3 (S): CB 64.820 64.820 63.324 1.496 RESID 4 (I): N 121.890 121.890 115.703 6.187 RESID 4 (I): HA 4.210 4.210 4.572 -0.362 RESID 4 (I): C 176.040 176.040 174.194 1.846 RESID 4 (I): CA 62.180 62.180 60.155 2.025 RESID 4 (I): CB 39.930 39.930 40.781 -0.851 RESID 4 (I): H 8.180 8.180 7.204 0.976 RESID 5 (S): N 119.230 119.230 119.323 -0.093 RESID 5 (S): C 174.290 174.290 175.133 -0.843 RESID 5 (S): CA 59.140 59.140 58.237 0.903 RESID 5 (S): CB 64.930 64.930 64.466 0.464 RESID 5 (S): H 8.270 8.270 8.224 0.046 RESID 6 (H): HA 4.650 4.650 4.867 -0.217 RESID 6 (H): CA 57.240 57.240 55.712 1.528 RESID 6 (H): CB 31.150 31.150 30.195 0.955 RESID 7 (S): N 117.260 117.260 115.882 1.378 RESID 7 (S): HA 4.430 4.430 4.350 0.080 RESID 7 (S): C 174.890 174.890 175.744 -0.854 RESID 7 (S): CA 59.750 59.750 59.892 -0.142 RESID 7 (S): CB 64.890 64.890 63.377 1.513 RESID 7 (S): H 8.360 8.360 8.130 0.230 RESID 8 (G): N 110.140 110.140 110.487 -0.347 RESID 8 (G): C 173.340 173.340 174.160 -0.820 RESID 8 (G): CA 45.920 45.920 45.579 0.341 RESID 8 (G): H 8.500 8.500 8.370 0.130 RESID 9 (N): N 118.840 118.840 121.930 -3.090 RESID 9 (N): HA 3.430 3.430 5.006 -1.576 RESID 9 (N): C 175.460 175.460 175.971 -0.511 RESID 9 (N): CA 53.400 53.400 52.700 0.700 RESID 9 (N): CB 38.780 38.780 38.655 0.125 RESID 9 (N): H 8.280 8.280 8.541 -0.261 RESID 10 (L): N 125.560 125.560 124.988 0.572 RESID 10 (L): HA 4.250 4.250 4.444 -0.194 RESID 10 (L): C 177.320 177.320 177.122 0.198 RESID 10 (L): CA 55.080 55.080 54.920 0.160 RESID 10 (L): CB 42.110 42.110 42.410 -0.299 RESID 10 (L): H 6.850 6.850 8.482 -1.632 RESID 11 (Y): N 120.920 120.920 119.117 1.803 RESID 11 (Y): HA 4.350 4.350 4.631 -0.281 RESID 11 (Y): C 174.800 174.800 176.868 -2.068 RESID 11 (Y): CA 60.200 60.200 58.630 1.570 RESID 11 (Y): CB 38.520 38.520 40.651 -2.131 RESID 11 (Y): H 7.680 7.680 8.368 -0.688 RESID 12 (T): N 118.320 118.320 116.126 2.194 RESID 12 (T): HA 3.680 3.680 4.048 -0.368 RESID 12 (T): C 173.180 173.180 172.868 0.312 RESID 12 (T): CA 65.310 65.310 64.066 1.244 RESID 12 (T): CB 70.080 70.080 69.115 0.965 RESID 12 (T): H 8.320 8.320 8.333 -0.013 RESID 13 (A): N 111.540 111.540 120.772 -9.232 RESID 13 (A): HA 3.690 3.690 2.834 0.856 RESID 13 (A): CA 53.700 53.700 51.141 2.559 RESID 13 (A): H 8.150 8.150 7.334 0.816 RESID 14 (G): N 109.410 109.410 107.427 1.983 RESID 14 (G): C 173.310 173.310 173.206 0.104 RESID 14 (G): CA 44.150 44.150 44.264 -0.114 RESID 14 (G): H 4.990 4.990 5.990 -1.000 RESID 15 (Q): N 115.720 115.720 116.770 -1.050 RESID 15 (Q): HA 4.410 4.410 4.721 -0.311 RESID 15 (Q): C 176.310 176.310 176.884 -0.574 RESID 15 (Q): CA 55.570 55.570 54.723 0.847 RESID 15 (Q): CB 31.180 31.180 31.255 -0.075 RESID 15 (Q): H 7.170 7.170 8.146 -0.976 RESID 16 (C): N 118.020 118.020 119.055 -1.035 RESID 16 (C): HA 4.590 4.590 4.552 0.038 RESID 16 (C): C 176.730 176.730 176.973 -0.243 RESID 16 (C): CA 61.050 61.050 61.758 -0.708 RESID 16 (C): CB 28.600 28.600 27.773 0.827 RESID 16 (C): H 9.300 9.300 8.893 0.407 RESID 17 (T): N 113.910 113.910 110.827 3.083 RESID 17 (T): HA 3.180 3.180 4.307 -1.127 RESID 17 (T): C 174.260 174.260 174.236 0.024 RESID 17 (T): CA 62.800 62.800 63.172 -0.372 RESID 17 (T): CB 69.000 69.000 67.704 1.296 RESID 17 (T): H 7.300 7.300 8.152 -0.852 RESID 18 (W): N 123.650 123.650 122.248 1.402 RESID 18 (W): HA 4.380 4.380 4.675 -0.295 RESID 18 (W): C 177.910 177.910 177.103 0.807 RESID 18 (W): CA 61.600 61.600 60.198 1.402 RESID 18 (W): CB 31.320 31.320 30.878 0.442 RESID 18 (W): H 6.640 6.640 7.396 -0.756 RESID 19 (Y): N 115.660 115.660 121.083 -5.423 RESID 19 (Y): HA 4.120 4.120 4.127 -0.007 RESID 19 (Y): C 177.170 177.170 177.487 -0.317 RESID 19 (Y): CA 61.370 61.370 61.959 -0.589 RESID 19 (Y): CB 42.110 42.110 38.998 3.112 RESID 19 (Y): H 7.680 7.680 9.096 -1.416 RESID 20 (V): N 116.740 116.740 118.192 -1.452 RESID 20 (V): HA 3.030 3.030 3.611 -0.581 RESID 20 (V): C 176.410 176.410 178.102 -1.692 RESID 20 (V): CA 68.360 68.360 66.945 1.415 RESID 20 (V): CB 32.210 32.210 31.301 0.909 RESID 20 (V): H 7.450 7.450 7.735 -0.285 RESID 21 (Y): N 118.550 118.550 120.195 -1.645 RESID 21 (Y): HA 3.560 3.560 4.353 -0.793 RESID 21 (Y): C 176.490 176.490 176.939 -0.449 RESID 21 (Y): CA 63.990 63.990 60.806 3.184 RESID 21 (Y): CB 38.970 38.970 38.461 0.510 RESID 21 (Y): H 8.370 8.370 8.142 0.228 RESID 22 (D): N 115.760 115.760 118.661 -2.901 RESID 22 (D): HA 4.260 4.260 4.069 0.191 RESID 22 (D): C 169.690 169.690 178.947 -9.257 RESID 22 (D): CA 58.010 58.010 57.126 0.884 RESID 22 (D): CB 41.770 41.770 40.507 1.263 RESID 22 (D): H 6.880 6.880 7.770 -0.890 RESID 23 (K): N 121.790 121.790 118.336 3.454 RESID 23 (K): HA 3.610 3.610 3.746 -0.136 RESID 23 (K): C 178.360 178.360 177.569 0.791 RESID 23 (K): CA 57.990 57.990 57.717 0.274 RESID 23 (K): CB 31.350 31.350 31.448 -0.097 RESID 23 (K): H 7.820 7.820 7.911 -0.091 RESID 24 (V): N 108.790 108.790 109.118 -0.328 RESID 24 (V): HA 4.390 4.390 4.297 0.093 RESID 24 (V): C 176.840 176.840 176.029 0.811 RESID 24 (V): CA 61.430 61.430 60.883 0.547 RESID 24 (V): CB 31.690 31.690 31.392 0.298 RESID 24 (V): H 7.590 7.590 6.839 0.751 RESID 25 (G): N 110.620 110.620 109.454 1.166 RESID 25 (G): C 175.510 175.510 175.052 0.458 RESID 25 (G): CA 47.110 47.110 45.572 1.538 RESID 25 (G): H 7.680 7.680 8.074 -0.394 RESID 26 (G): N 122.410 122.410 106.879 15.531 RESID 26 (G): C 174.470 174.470 174.612 -0.142 RESID 26 (G): CA 46.440 46.440 44.622 1.818 RESID 26 (G): H 7.870 7.870 7.704 0.166 RESID 27 (E): N 116.720 116.720 119.676 -2.956 RESID 27 (E): HA 4.150 4.150 4.031 0.119 RESID 27 (E): C 175.810 175.810 175.857 -0.047 RESID 27 (E): CA 58.110 58.110 58.144 -0.034 RESID 27 (E): CB 30.500 30.500 30.163 0.338 RESID 27 (E): H 6.650 6.650 7.638 -0.988 RESID 28 (I): N 125.210 125.210 117.480 7.730 RESID 28 (I): HA 4.040 4.040 4.324 -0.284 RESID 28 (I): CA 60.160 60.160 60.109 0.051 RESID 28 (I): CB 40.940 40.940 39.090 1.850 RESID 28 (I): H 6.330 6.330 7.479 -1.149 RESID 29 (G): C 174.050 174.050 174.133 -0.083 RESID 29 (G): CA 46.190 46.190 44.512 1.678 RESID 30 (S): N 115.530 115.530 114.205 1.325 RESID 30 (S): HA 4.140 4.140 3.331 0.809 RESID 30 (S): C 174.000 174.000 174.505 -0.505 RESID 30 (S): CA 60.180 60.180 60.701 -0.521 RESID 30 (S): CB 65.150 65.150 61.056 4.094 RESID 30 (S): H 8.540 8.540 7.215 1.325 RESID 31 (T): N 124.440 124.440 117.942 6.498 RESID 31 (T): HA 4.460 4.460 4.407 0.053 RESID 31 (T): C 175.390 175.390 174.063 1.327 RESID 31 (T): CA 61.350 61.350 61.672 -0.322 RESID 31 (T): CB 69.190 69.190 68.691 0.499 RESID 31 (T): H 7.070 7.070 8.168 -1.098 RESID 32 (W): N 121.120 121.120 118.595 2.525 RESID 32 (W): HA 4.470 4.470 4.472 -0.002 RESID 32 (W): C 175.720 175.720 176.242 -0.522 RESID 32 (W): CA 57.500 57.500 54.242 3.258 RESID 32 (W): CB 28.670 28.670 27.922 0.748 RESID 32 (W): H 7.750 7.750 7.120 0.630 RESID 33 (G): N 125.330 125.330 109.961 15.369 RESID 33 (G): C 175.520 175.520 173.668 1.852 RESID 33 (G): CA 46.390 46.390 45.846 0.544 RESID 33 (G): H 8.580 8.580 7.772 0.808 RESID 34 (N): N 118.870 118.870 121.448 -2.578 RESID 34 (N): HA 4.720 4.720 5.293 -0.573 RESID 34 (N): C 175.710 175.710 175.497 0.213 RESID 34 (N): CA 54.630 54.630 52.134 2.496 RESID 34 (N): CB 40.050 40.050 41.639 -1.589 RESID 34 (N): H 8.780 8.780 8.285 0.495 RESID 35 (A): N 121.960 121.960 121.662 0.298 RESID 35 (A): HA 2.920 2.920 3.515 -0.595 RESID 35 (A): C 169.710 169.710 178.962 -9.252 RESID 35 (A): CA 55.950 55.950 55.014 0.936 RESID 35 (A): CB 20.460 20.460 18.531 1.929 RESID 35 (A): H 8.750 8.750 8.789 -0.039 RESID 36 (N): N 114.940 114.940 116.699 -1.759 RESID 36 (N): HA 4.170 4.170 4.640 -0.470 RESID 36 (N): C 175.200 175.200 176.253 -1.053 RESID 36 (N): CA 55.930 55.930 55.304 0.626 RESID 36 (N): CB 36.690 36.690 38.830 -2.140 RESID 36 (N): H 8.410 8.410 8.156 0.254 RESID 37 (N): N 120.180 120.180 118.808 1.372 RESID 37 (N): HA 5.060 5.060 4.758 0.302 RESID 37 (N): C 176.530 176.530 176.925 -0.395 RESID 37 (N): CA 54.250 54.250 54.108 0.142 RESID 37 (N): CB 41.720 41.720 38.739 2.981 RESID 37 (N): H 8.850 8.850 7.724 1.126 RESID 38 (W): N 118.410 118.410 122.845 -4.435 RESID 38 (W): HA 4.190 4.190 4.332 -0.142 RESID 38 (W): C 177.390 177.390 178.171 -0.781 RESID 38 (W): CA 63.450 63.450 62.188 1.262 RESID 38 (W): CB 29.680 29.680 28.673 1.007 RESID 38 (W): H 8.240 8.240 7.821 0.419 RESID 39 (A): N 118.400 118.400 119.013 -0.613 RESID 39 (A): HA 3.770 3.770 4.030 -0.260 RESID 39 (A): C 178.580 178.580 179.716 -1.136 RESID 39 (A): CA 56.760 56.760 55.246 1.514 RESID 39 (A): CB 18.020 18.020 17.792 0.228 RESID 39 (A): H 7.150 7.150 8.862 -1.712 RESID 40 (A): N 121.830 121.830 121.320 0.510 RESID 40 (A): HA 3.990 3.990 4.181 -0.191 RESID 40 (A): C 171.320 171.320 179.512 -8.192 RESID 40 (A): CA 55.610 55.610 54.529 1.081 RESID 40 (A): CB 18.840 18.840 18.463 0.377 RESID 40 (A): H 8.060 8.060 7.527 0.533 RESID 41 (A): N 122.200 122.200 121.020 1.180 RESID 41 (A): HA 3.630 3.630 3.908 -0.278 RESID 41 (A): C 170.110 170.110 179.050 -8.940 RESID 41 (A): CA 55.240 55.240 54.833 0.407 RESID 41 (A): CB 18.020 18.020 18.690 -0.670 RESID 41 (A): H 8.250 8.250 8.480 -0.230 RESID 42 (A): N 119.600 119.600 120.534 -0.934 RESID 42 (A): HA 3.270 3.270 3.069 0.201 RESID 42 (A): C 170.160 170.160 179.688 -9.528 RESID 42 (A): CA 55.480 55.480 54.644 0.836 RESID 42 (A): CB 19.890 19.890 17.825 2.065 RESID 42 (A): H 7.710 7.710 8.684 -0.974 RESID 43 (Q): N 118.750 118.750 118.635 0.115 RESID 43 (Q): HA 4.340 4.340 4.240 0.100 RESID 43 (Q): C 170.980 170.980 179.074 -8.094 RESID 43 (Q): CA 60.200 60.200 58.180 2.020 RESID 43 (Q): CB 29.710 29.710 28.965 0.745 RESID 43 (Q): H 7.880 7.880 7.683 0.197 RESID 44 (G): N 125.760 125.760 106.539 19.221 RESID 44 (G): C 174.300 174.300 175.053 -0.753 RESID 44 (G): CA 47.660 47.660 46.325 1.335 RESID 44 (G): H 8.010 8.010 8.084 -0.074 RESID 45 (A): N 121.480 121.480 122.613 -1.133 RESID 45 (A): HA 4.620 4.620 4.188 0.432 RESID 45 (A): C 177.190 177.190 177.607 -0.417 RESID 45 (A): CA 52.680 52.680 52.632 0.048 RESID 45 (A): CB 20.560 20.560 19.863 0.697 RESID 45 (A): H 7.540 7.540 7.566 -0.026 RESID 46 (G): N 123.690 123.690 105.738 17.952 RESID 46 (G): C 174.980 174.980 173.865 1.115 RESID 46 (G): CA 46.540 46.540 44.805 1.735 RESID 46 (G): H 7.680 7.680 7.900 -0.220 RESID 47 (F): N 119.960 119.960 118.775 1.185 RESID 47 (F): HA 4.620 4.620 4.950 -0.330 RESID 47 (F): C 176.120 176.120 175.903 0.217 RESID 47 (F): CA 59.000 59.000 54.708 4.293 RESID 47 (F): CB 40.350 40.350 40.276 0.074 RESID 47 (F): H 8.280 8.280 8.267 0.013 RESID 48 (T): N 120.680 120.680 118.733 1.947 RESID 48 (T): HA 4.190 4.190 4.654 -0.464 RESID 48 (T): C 173.000 173.000 173.171 -0.171 RESID 48 (T): CA 65.150 65.150 61.829 3.321 RESID 48 (T): CB 70.530 70.530 69.540 0.990 RESID 48 (T): H 9.260 9.260 8.952 0.308 RESID 49 (V): N 111.320 111.320 125.090 -13.770 RESID 49 (V): HA 5.380 5.380 5.238 0.142 RESID 49 (V): C 175.570 175.570 174.286 1.284 RESID 49 (V): CA 61.510 61.510 59.511 1.999 RESID 49 (V): CB 34.960 34.960 34.564 0.396 RESID 49 (V): H 8.560 8.560 8.625 -0.065 RESID 50 (N): N 125.000 125.000 125.040 -0.040 RESID 50 (N): HA 4.800 4.800 5.175 -0.374 RESID 50 (N): C 174.270 174.270 173.569 0.701 RESID 50 (N): CA 53.430 53.430 52.681 0.749 RESID 50 (N): CB 39.100 39.100 41.731 -2.631 RESID 50 (N): H 9.010 9.010 8.749 0.261 RESID 51 (H): N 114.650 114.650 115.552 -0.902 RESID 51 (H): HA 5.760 5.760 4.848 0.912 RESID 51 (H): C 174.060 174.060 172.945 1.115 RESID 51 (H): CA 56.360 56.360 55.692 0.668 RESID 51 (H): CB 29.980 29.980 30.148 -0.168 RESID 51 (H): H 8.550 8.550 8.248 0.302 RESID 52 (T): N 119.910 119.910 118.141 1.769 RESID 52 (T): HA 4.600 4.600 4.489 0.111 RESID 52 (T): CA 60.140 60.140 59.263 0.877 RESID 52 (T): CB 71.890 71.890 70.769 1.121 RESID 52 (T): H 8.500 8.500 7.130 1.370 RESID 53 (P): HA 2.920 2.920 4.326 -1.406 RESID 53 (P): C 175.410 175.410 175.386 0.024 RESID 53 (P): CA 62.460 62.460 63.099 -0.639 RESID 53 (P): CB 33.410 33.410 32.309 1.101 RESID 54 (S): N 108.990 108.990 115.707 -6.717 RESID 54 (S): HA 4.300 4.300 4.593 -0.293 RESID 54 (S): C 172.380 172.380 173.178 -0.798 RESID 54 (S): CA 58.270 58.270 56.558 1.712 RESID 54 (S): CB 66.620 66.620 65.747 0.873 RESID 54 (S): H 6.000 6.000 7.962 -1.962 RESID 55 (K): N 124.470 124.470 125.775 -1.305 RESID 55 (K): HA 3.500 3.500 3.839 -0.339 RESID 55 (K): C 177.150 177.150 177.169 -0.019 RESID 55 (K): CA 59.850 59.850 58.002 1.847 RESID 55 (K): CB 33.010 33.010 31.820 1.190 RESID 55 (K): H 8.860 8.860 8.835 0.025 RESID 56 (G): N 116.710 116.710 114.308 2.402 RESID 56 (G): C 173.430 173.430 173.560 -0.130 RESID 56 (G): CA 45.600 45.600 44.550 1.050 RESID 56 (G): H 8.950 8.950 8.396 0.554 RESID 57 (A): N 118.940 118.940 122.891 -3.951 RESID 57 (A): HA 4.630 4.630 4.519 0.111 RESID 57 (A): C 174.570 174.570 175.389 -0.819 RESID 57 (A): CA 51.840 51.840 50.940 0.900 RESID 57 (A): CB 20.960 20.960 21.104 -0.144 RESID 57 (A): H 7.420 7.420 7.790 -0.370 RESID 58 (I): N 117.340 117.340 117.215 0.125 RESID 58 (I): HA 4.720 4.720 4.567 0.153 RESID 58 (I): C 176.920 176.920 174.553 2.367 RESID 58 (I): CA 60.910 60.910 60.062 0.848 RESID 58 (I): CB 41.820 41.820 41.821 -0.001 RESID 58 (I): H 8.350 8.350 8.302 0.048 RESID 59 (L): N 112.330 112.330 126.562 -14.232 RESID 59 (L): HA 4.220 4.220 4.602 -0.382 RESID 59 (L): C 174.530 174.530 175.129 -0.599 RESID 59 (L): CA 56.430 56.430 54.898 1.532 RESID 59 (L): CB 44.160 44.160 43.291 0.869 RESID 59 (L): H 8.430 8.430 8.872 -0.442 RESID 60 (Q): N 111.170 111.170 125.182 -14.012 RESID 60 (Q): HA 4.970 4.970 5.215 -0.245 RESID 60 (Q): C 172.980 172.980 173.801 -0.821 RESID 60 (Q): CA 56.720 56.720 54.397 2.323 RESID 60 (Q): CB 30.950 30.950 33.396 -2.446 RESID 60 (Q): H 9.490 9.490 8.658 0.832 RESID 61 (S): N 118.550 118.550 118.479 0.071 RESID 61 (S): HA 4.940 4.940 4.954 -0.014 RESID 61 (S): C 174.370 174.370 174.025 0.345 RESID 61 (S): CA 56.570 56.570 56.706 -0.136 RESID 61 (S): CB 67.130 67.130 64.616 2.514 RESID 61 (S): H 8.800 8.800 8.499 0.301 RESID 62 (S): N 120.910 120.910 121.343 -0.433 RESID 62 (S): HA 4.540 4.540 4.447 0.093 RESID 62 (S): C 173.560 173.560 174.519 -0.959 RESID 62 (S): CA 59.270 59.270 59.300 -0.030 RESID 62 (S): CB 64.390 64.390 63.768 0.622 RESID 62 (S): H 8.900 8.900 8.839 0.061 RESID 63 (E): N 121.810 121.810 123.044 -1.234 RESID 63 (E): HA 4.220 4.220 4.328 -0.108 RESID 63 (E): C 176.030 176.030 176.076 -0.046 RESID 63 (E): CA 57.840 57.840 56.516 1.324 RESID 63 (E): CB 32.170 32.170 29.846 2.324 RESID 63 (E): H 8.040 8.040 7.333 0.707 RESID 64 (G): N 125.900 125.900 112.901 12.999 RESID 64 (G): CA 45.490 45.490 44.542 0.948 RESID 64 (G): H 8.200 8.200 7.791 0.409 RESID 65 (P): HA 4.040 4.040 4.260 -0.220 RESID 65 (P): C 177.870 177.870 176.526 1.344 RESID 65 (P): CA 65.610 65.610 64.534 1.076 RESID 65 (P): CB 32.160 32.160 32.031 0.129 RESID 66 (F): N 112.970 112.970 117.345 -4.375 RESID 66 (F): HA 4.920 4.920 4.724 0.196 RESID 66 (F): C 176.190 176.190 175.675 0.515 RESID 66 (F): CA 57.420 57.420 57.312 0.108 RESID 66 (F): CB 42.360 42.360 39.309 3.051 RESID 66 (F): H 8.490 8.490 8.209 0.281 RESID 67 (G): N 124.370 124.370 108.238 16.132 RESID 67 (G): C 172.480 172.480 172.507 -0.027 RESID 67 (G): CA 46.860 46.860 45.008 1.852 RESID 67 (G): H 6.940 6.940 7.600 -0.660 RESID 68 (H): N 117.820 117.820 119.689 -1.869 RESID 68 (H): HA 5.020 5.020 4.632 0.388 RESID 68 (H): C 173.790 173.790 172.447 1.343 RESID 68 (H): CA 58.230 58.230 55.075 3.155 RESID 68 (H): CB 36.120 36.120 31.630 4.490 RESID 68 (H): H 8.590 8.590 8.008 0.582 RESID 69 (V): N 116.830 116.830 122.090 -5.260 RESID 69 (V): HA 5.320 5.320 5.004 0.316 RESID 69 (V): C 173.060 173.060 173.154 -0.094 RESID 69 (V): CA 58.940 58.940 58.788 0.152 RESID 69 (V): CB 37.700 37.700 33.548 4.152 RESID 69 (V): H 6.040 6.040 7.869 -1.829 RESID 70 (A): N 120.820 120.820 127.122 -6.302 RESID 70 (A): HA 4.510 4.510 4.616 -0.106 RESID 70 (A): C 173.870 173.870 175.168 -1.298 RESID 70 (A): CA 51.560 51.560 50.948 0.612 RESID 70 (A): CB 26.390 26.390 22.271 4.119 RESID 70 (A): H 8.890 8.890 8.286 0.604 RESID 71 (Y): N 121.640 121.640 126.229 -4.589 RESID 71 (Y): HA 4.890 4.890 4.433 0.457 RESID 71 (Y): C 174.620 174.620 174.154 0.466 RESID 71 (Y): CA 58.140 58.140 58.531 -0.391 RESID 71 (Y): CB 42.850 42.850 39.556 3.294 RESID 71 (Y): H 9.310 9.310 8.262 1.048 RESID 72 (V): N 126.010 126.010 128.116 -2.106 RESID 72 (V): HA 3.880 3.880 3.867 0.013 RESID 72 (V): C 174.250 174.250 175.792 -1.542 RESID 72 (V): CA 64.970 64.970 62.316 2.654 RESID 72 (V): CB 31.470 31.470 30.612 0.858 RESID 72 (V): H 8.230 8.230 8.361 -0.131 RESID 73 (E): N 112.690 112.690 129.159 -16.469 RESID 73 (E): HA 4.250 4.250 4.256 -0.006 RESID 73 (E): C 178.020 178.020 176.320 1.700 RESID 73 (E): CA 58.400 58.400 58.051 0.349 RESID 73 (E): CB 31.050 31.050 30.805 0.245 RESID 73 (E): H 8.820 8.820 8.554 0.266 RESID 74 (S): N 125.880 125.880 110.511 15.369 RESID 74 (S): HA 4.330 4.330 4.462 -0.132 RESID 74 (S): C 172.030 172.030 171.703 0.327 RESID 74 (S): CA 59.220 59.220 57.776 1.444 RESID 74 (S): CB 65.620 65.620 63.986 1.634 RESID 74 (S): H 7.900 7.900 7.834 0.066 RESID 75 (V): N 122.760 122.760 121.817 0.943 RESID 75 (V): HA 4.320 4.320 4.197 0.123 RESID 75 (V): C 176.270 176.270 175.468 0.802 RESID 75 (V): CA 63.380 63.380 60.913 2.467 RESID 75 (V): CB 32.750 32.750 32.166 0.584 RESID 75 (V): H 8.400 8.400 8.360 0.040 RESID 76 (N): N 125.270 125.270 125.967 -0.697 RESID 76 (N): HA 4.790 4.790 4.819 -0.029 RESID 76 (N): CA 54.260 54.260 52.842 1.419 RESID 76 (N): CB 39.960 39.960 39.629 0.331 RESID 76 (N): H 9.080 9.080 8.919 0.161 RESID 77 (S): HA 4.130 4.130 4.409 -0.279 RESID 77 (S): C 174.410 174.410 174.814 -0.404 RESID 77 (S): CA 62.670 62.670 60.407 2.263 RESID 77 (S): CB 63.600 63.600 62.777 0.823 RESID 78 (D): N 118.590 118.590 119.527 -0.937 RESID 78 (D): HA 4.580 4.580 4.693 -0.113 RESID 78 (D): C 176.790 176.790 176.952 -0.162 RESID 78 (D): CA 53.960 53.960 54.326 -0.366 RESID 78 (D): CB 40.880 40.880 40.700 0.180 RESID 78 (D): H 7.980 7.980 8.168 -0.188 RESID 79 (G): N 109.220 109.220 106.470 2.750 RESID 79 (G): C 173.470 173.470 173.330 0.140 RESID 79 (G): CA 46.050 46.050 45.320 0.730 RESID 79 (G): H 8.180 8.180 7.846 0.334 RESID 80 (S): N 114.200 114.200 116.507 -2.307 RESID 80 (S): HA 4.350 4.350 5.164 -0.814 RESID 80 (S): C 172.630 172.630 173.845 -1.215 RESID 80 (S): CA 59.580 59.580 57.307 2.273 RESID 80 (S): CB 65.710 65.710 64.759 0.951 RESID 80 (S): H 7.930 7.930 7.591 0.339 RESID 81 (V): N 118.060 118.060 124.315 -6.255 RESID 81 (V): HA 4.690 4.690 4.277 0.413 RESID 81 (V): C 175.220 175.220 175.791 -0.571 RESID 81 (V): CA 61.980 61.980 61.005 0.975 RESID 81 (V): CB 36.810 36.810 32.828 3.982 RESID 81 (V): H 8.820 8.820 9.105 -0.285 RESID 82 (T): N 125.170 125.170 124.558 0.612 RESID 82 (T): HA 5.190 5.190 4.662 0.528 RESID 82 (T): C 174.150 174.150 173.946 0.204 RESID 82 (T): CA 63.440 63.440 62.824 0.616 RESID 82 (T): CB 70.520 70.520 69.092 1.428 RESID 82 (T): H 9.020 9.020 8.874 0.146 RESID 83 (I): N 120.970 120.970 122.438 -1.468 RESID 83 (I): HA 5.640 5.640 5.114 0.526 RESID 83 (I): C 175.030 175.030 173.848 1.182 RESID 83 (I): CA 59.440 59.440 58.619 0.821 RESID 83 (I): CB 42.170 42.170 41.893 0.277 RESID 83 (I): H 9.280 9.280 7.862 1.418 RESID 84 (S): N 115.430 115.430 116.904 -1.474 RESID 84 (S): HA 5.590 5.590 4.923 0.667 RESID 84 (S): C 173.130 173.130 173.745 -0.615 RESID 84 (S): CA 58.050 58.050 57.161 0.889 RESID 84 (S): CB 67.140 67.140 64.385 2.755 RESID 84 (S): H 9.600 9.600 8.989 0.611 RESID 85 (E): N 117.660 117.660 126.645 -8.985 RESID 85 (E): HA 5.180 5.180 4.850 0.330 RESID 85 (E): C 171.780 171.780 175.049 -3.269 RESID 85 (E): CA 54.880 54.880 54.343 0.537 RESID 85 (E): CB 33.540 33.540 30.075 3.466 RESID 85 (E): H 8.800 8.800 8.100 0.700 RESID 86 (M): N 118.950 118.950 127.660 -8.710 RESID 86 (M): HA 5.250 5.250 4.125 1.125 RESID 86 (M): C 175.010 175.010 176.112 -1.102 RESID 86 (M): CA 53.880 53.880 57.153 -3.273 RESID 86 (M): CB 38.240 38.240 32.774 5.466 RESID 86 (M): H 8.490 8.490 8.684 -0.194 RESID 87 (N): N 116.670 116.670 125.733 -9.063 RESID 87 (N): HA 4.190 4.190 4.390 -0.200 RESID 87 (N): C 174.810 174.810 174.947 -0.137 RESID 87 (N): CA 54.520 54.520 55.955 -1.435 RESID 87 (N): CB 39.330 39.330 37.633 1.697 RESID 87 (N): H 8.250 8.250 9.235 -0.985 RESID 88 (Y): N 119.600 119.600 123.279 -3.679 RESID 88 (Y): HA 4.290 4.290 4.104 0.186 RESID 88 (Y): C 175.620 175.620 174.802 0.818 RESID 88 (Y): CA 60.720 60.720 59.056 1.664 RESID 88 (Y): CB 41.430 41.430 36.752 4.678 RESID 88 (Y): H 8.940 8.940 8.322 0.618 RESID 89 (S): N 113.120 113.120 114.007 -0.887 RESID 89 (S): HA 4.320 4.320 3.774 0.546 RESID 89 (S): C 174.860 174.860 173.735 1.125 RESID 89 (S): CA 58.690 58.690 59.419 -0.729 RESID 89 (S): CB 65.140 65.140 62.122 3.018 RESID 89 (S): H 8.060 8.060 8.666 -0.606 RESID 90 (G): N 110.450 110.450 108.852 1.598 RESID 90 (G): C 174.680 174.680 172.932 1.748 RESID 90 (G): CA 45.950 45.950 45.566 0.384 RESID 90 (G): H 8.180 8.180 8.665 -0.485 RESID 91 (G): N 108.710 108.710 110.229 -1.519 RESID 91 (G): CA 45.880 45.880 42.682 3.198 RESID 91 (G): H 8.330 8.330 8.340 -0.010 RESID 92 (P): HA 4.040 4.040 4.240 -0.200 RESID 92 (P): C 177.930 177.930 176.374 1.556 RESID 92 (P): CA 64.710 64.710 63.368 1.342 RESID 92 (P): CB 32.690 32.690 31.852 0.838 RESID 93 (F): N 113.220 113.220 119.267 -6.047 RESID 93 (F): HA 4.480 4.480 4.069 0.411 RESID 93 (F): C 174.490 174.490 176.100 -1.610 RESID 93 (F): CA 62.890 62.890 59.624 3.266 RESID 93 (F): CB 37.410 37.410 36.620 0.790 RESID 93 (F): H 8.350 8.350 8.440 -0.090 RESID 94 (S): N 115.680 115.680 118.219 -2.539 RESID 94 (S): HA 4.620 4.620 4.426 0.194 RESID 94 (S): C 174.290 174.290 174.609 -0.319 RESID 94 (S): CA 59.150 59.150 58.403 0.747 RESID 94 (S): CB 64.690 64.690 62.934 1.756 RESID 94 (S): H 7.980 7.980 7.898 0.082 RESID 95 (V): N 112.520 112.520 127.030 -14.510 RESID 95 (V): HA 4.830 4.830 3.835 0.995 RESID 95 (V): C 175.770 175.770 174.551 1.219 RESID 95 (V): CA 62.520 62.520 61.873 0.647 RESID 95 (V): CB 34.010 34.010 31.282 2.728 RESID 95 (V): H 8.840 8.840 8.074 0.766 RESID 96 (S): N 122.260 122.260 124.304 -2.044 RESID 96 (S): HA 4.810 4.810 4.424 0.386 RESID 96 (S): C 172.250 172.250 174.039 -1.789 RESID 96 (S): CA 58.080 58.080 58.248 -0.168 RESID 96 (S): CB 66.590 66.590 63.038 3.552 RESID 96 (S): H 9.190 9.190 8.513 0.677 RESID 97 (S): N 112.810 112.810 124.249 -11.439 RESID 97 (S): HA 5.620 5.620 4.680 0.940 RESID 97 (S): C 174.130 174.130 174.448 -0.318 RESID 97 (S): CA 57.260 57.260 57.980 -0.720 RESID 97 (S): CB 66.740 66.740 63.214 3.526 RESID 97 (S): H 8.290 8.290 8.316 -0.026 RESID 98 (R): N 122.640 122.640 125.901 -3.261 RESID 98 (R): HA 4.650 4.650 4.712 -0.062 RESID 98 (R): C 174.030 174.030 174.918 -0.888 RESID 98 (R): CA 56.640 56.640 55.053 1.587 RESID 98 (R): CB 36.240 36.240 33.297 2.943 RESID 98 (R): H 8.380 8.380 8.066 0.314 RESID 99 (T): N 118.220 118.220 117.110 1.110 RESID 99 (T): HA 5.280 5.280 5.248 0.032 RESID 99 (T): C 173.930 173.930 173.953 -0.023 RESID 99 (T): CA 62.820 62.820 61.690 1.130 RESID 99 (T): CB 71.360 71.360 70.141 1.219 RESID 99 (T): H 8.650 8.650 8.388 0.262 RESID 100 (I): N 112.130 112.130 128.995 -16.865 RESID 100 (I): HA 4.290 4.290 4.261 0.029 RESID 100 (I): C 175.190 175.190 175.411 -0.221 RESID 100 (I): CA 60.340 60.340 60.514 -0.174 RESID 100 (I): CB 40.390 40.390 38.154 2.236 RESID 100 (I): H 9.560 9.560 8.842 0.718 RESID 101 (S): N 121.940 121.940 124.460 -2.520 RESID 101 (S): HA 4.120 4.120 4.605 -0.485 RESID 101 (S): C 174.230 174.230 176.039 -1.809 RESID 101 (S): CA 59.450 59.450 57.382 2.068 RESID 101 (S): CB 65.410 65.410 64.166 1.244 RESID 101 (S): H 8.860 8.860 8.352 0.508 RESID 102 (A): N 123.870 123.870 126.806 -2.936 RESID 102 (A): HA 3.910 3.910 3.947 -0.037 RESID 102 (A): C 170.440 170.440 179.790 -9.350 RESID 102 (A): CA 56.360 56.360 55.157 1.203 RESID 102 (A): CB 19.430 19.430 18.480 0.950 RESID 102 (A): H 8.860 8.860 8.848 0.012 RESID 103 (S): N 109.980 109.980 113.852 -3.872 RESID 103 (S): HA 4.200 4.200 4.047 0.153 RESID 103 (S): C 176.050 176.050 176.864 -0.814 RESID 103 (S): CA 61.680 61.680 61.277 0.403 RESID 103 (S): CB 63.640 63.640 62.875 0.765 RESID 103 (S): H 8.180 8.180 8.316 -0.136 RESID 104 (E): N 121.250 121.250 121.101 0.149 RESID 104 (E): HA 4.260 4.260 4.241 0.019 RESID 104 (E): C 178.240 178.240 178.830 -0.590 RESID 104 (E): CA 57.960 57.960 58.627 -0.667 RESID 104 (E): CB 32.210 32.210 29.426 2.784 RESID 104 (E): H 7.560 7.560 7.659 -0.099 RESID 105 (A): N 121.520 121.520 122.749 -1.229 RESID 105 (A): HA 4.060 4.060 4.322 -0.262 RESID 105 (A): C 170.230 170.230 180.047 -9.817 RESID 105 (A): CA 57.080 57.080 54.850 2.230 RESID 105 (A): CB 19.320 19.320 18.084 1.236 RESID 105 (A): H 8.280 8.280 8.288 -0.008 RESID 106 (G): N 121.950 121.950 105.695 16.255 RESID 106 (G): C 174.110 174.110 175.227 -1.117 RESID 106 (G): CA 46.780 46.780 46.349 0.431 RESID 106 (G): H 8.360 8.360 8.074 0.286 RESID 107 (N): N 117.130 117.130 116.241 0.889 RESID 107 (N): HA 4.480 4.480 4.422 0.058 RESID 107 (N): C 175.110 175.110 174.245 0.865 RESID 107 (N): CA 54.220 54.220 52.591 1.629 RESID 107 (N): CB 38.890 38.890 38.809 0.081 RESID 107 (N): H 7.830 7.830 7.609 0.221 RESID 108 (Y): N 117.300 117.300 120.816 -3.516 RESID 108 (Y): HA 4.620 4.620 4.809 -0.189 RESID 108 (Y): C 174.810 174.810 175.465 -0.655 RESID 108 (Y): CA 58.700 58.700 57.734 0.966 RESID 108 (Y): CB 41.260 41.260 38.922 2.338 RESID 108 (Y): H 7.020 7.020 7.261 -0.241 RESID 109 (N): N 117.260 117.260 120.879 -3.619 RESID 109 (N): HA 5.020 5.020 5.282 -0.262 RESID 109 (N): C 173.590 173.590 174.397 -0.807 RESID 109 (N): CA 53.140 53.140 52.538 0.602 RESID 109 (N): CB 41.590 41.590 40.865 0.725 RESID 109 (N): H 7.910 7.910 9.032 -1.122 RESID 110 (Y): N 117.410 117.410 113.943 3.467 RESID 110 (Y): HA 5.300 5.300 5.445 -0.145 RESID 110 (Y): C 174.450 174.450 173.671 0.779 RESID 110 (Y): CA 57.740 57.740 55.513 2.227 RESID 110 (Y): CB 41.580 41.580 40.952 0.628 RESID 110 (Y): H 9.340 9.340 8.721 0.619 RESID 111 (I): N 123.080 123.080 116.611 6.469 RESID 111 (I): HA 4.360 4.360 4.603 -0.243 RESID 111 (I): C 175.250 175.250 174.535 0.715 RESID 111 (I): CA 61.530 61.530 59.753 1.777 RESID 111 (I): CB 40.560 40.560 39.828 0.733 RESID 111 (I): H 9.320 9.320 8.605 0.715 RESID 112 (H): N 109.020 109.020 126.889 -17.869 RESID 112 (H): HA 4.560 4.560 4.614 -0.054 RESID 112 (H): C 173.980 173.980 174.652 -0.672 RESID 112 (H): CA 57.550 57.550 55.729 1.821 RESID 112 (H): CB 31.350 31.350 31.519 -0.169 RESID 112 (H): H 8.710 8.710 8.884 -0.174 N HA C CA CB H RESID 4 (I): 6.187 -0.362 1.846 2.025 -0.851 0.976 RESID 5 (S): -0.093 ----- -0.843 0.903 0.464 0.046 RESID 6 (H): ----- -0.217 ----- 1.528 0.955 ----- RESID 7 (S): 1.378 0.080 -0.854 -0.142 1.513 0.230 RESID 8 (G): -0.347 ----- -0.820 0.341 ----- 0.130 RESID 9 (N): -3.090 -1.576 -0.511 0.700 0.125 -0.261 RESID 10 (L): 0.572 -0.194 0.198 0.160 -0.299 -1.632 RESID 11 (Y): 1.803 -0.281 -2.068 1.570 -2.131 -0.688 RESID 12 (T): 2.194 -0.368 0.312 1.244 0.965 -0.013 RESID 13 (A): -9.232 0.856 ----- 2.559 ----- 0.816 RESID 14 (G): 1.983 ----- 0.104 -0.114 ----- -1.000 RESID 15 (Q): -1.050 -0.311 -0.574 0.847 -0.075 -0.976 RESID 16 (C): -1.035 0.038 -0.243 -0.708 0.827 0.407 RESID 17 (T): 3.083 -1.127 0.024 -0.372 1.296 -0.852 RESID 18 (W): 1.402 -0.295 0.807 1.402 0.442 -0.756 RESID 19 (Y): -5.423 -0.007 -0.317 -0.589 3.112 -1.416 RESID 20 (V): -1.452 -0.581 -1.692 1.415 0.909 -0.285 RESID 21 (Y): -1.645 -0.793 -0.449 3.184 0.510 0.228 RESID 22 (D): -2.901 0.191 -9.257 0.884 1.263 -0.890 RESID 23 (K): 3.454 -0.136 0.791 0.274 -0.097 -0.091 RESID 24 (V): -0.328 0.093 0.811 0.547 0.298 0.751 RESID 25 (G): 1.166 ----- 0.458 1.538 ----- -0.394 RESID 26 (G): 15.531 ----- -0.142 1.818 ----- 0.166 RESID 27 (E): -2.956 0.119 -0.047 -0.034 0.338 -0.988 RESID 28 (I): 7.730 -0.284 ----- 0.051 1.850 -1.149 RESID 29 (G): ----- ----- -0.083 1.678 ----- ----- RESID 30 (S): 1.325 0.809 -0.505 -0.521 4.094 1.325 RESID 31 (T): 6.498 0.053 1.327 -0.322 0.499 -1.098 RESID 32 (W): 2.525 -0.002 -0.522 3.258 0.748 0.630 RESID 33 (G): 15.369 ----- 1.852 0.544 ----- 0.808 RESID 34 (N): -2.578 -0.573 0.213 2.496 -1.589 0.495 RESID 35 (A): 0.298 -0.595 -9.252 0.936 1.929 -0.039 RESID 36 (N): -1.759 -0.470 -1.053 0.626 -2.140 0.254 RESID 37 (N): 1.372 0.302 -0.395 0.142 2.981 1.126 RESID 38 (W): -4.435 -0.142 -0.781 1.262 1.007 0.419 RESID 39 (A): -0.613 -0.260 -1.136 1.514 0.228 -1.712 RESID 40 (A): 0.510 -0.191 -8.192 1.081 0.377 0.533 RESID 41 (A): 1.180 -0.278 -8.940 0.407 -0.670 -0.230 RESID 42 (A): -0.934 0.201 -9.528 0.836 2.065 -0.974 RESID 43 (Q): 0.115 0.100 -8.094 2.020 0.745 0.197 RESID 44 (G): 19.221 ----- -0.753 1.335 ----- -0.074 RESID 45 (A): -1.133 0.432 -0.417 0.048 0.697 -0.026 RESID 46 (G): 17.952 ----- 1.115 1.735 ----- -0.220 RESID 47 (F): 1.185 -0.330 0.217 4.293 0.074 0.013 RESID 48 (T): 1.947 -0.464 -0.171 3.321 0.990 0.308 RESID 49 (V): -13.770 0.142 1.284 1.999 0.396 -0.065 RESID 50 (N): -0.040 -0.374 0.701 0.749 -2.631 0.261 RESID 51 (H): -0.902 0.912 1.115 0.668 -0.168 0.302 RESID 52 (T): 1.769 0.111 ----- 0.877 1.121 1.370 RESID 53 (P): ----- -1.406 0.024 -0.639 1.101 ----- RESID 54 (S): -6.717 -0.293 -0.798 1.712 0.873 -1.962 RESID 55 (K): -1.305 -0.339 -0.019 1.847 1.190 0.025 RESID 56 (G): 2.402 ----- -0.130 1.050 ----- 0.554 RESID 57 (A): -3.951 0.111 -0.819 0.900 -0.144 -0.370 RESID 58 (I): 0.125 0.153 2.367 0.848 -0.001 0.048 RESID 59 (L): -14.232 -0.382 -0.599 1.532 0.869 -0.442 RESID 60 (Q): -14.012 -0.245 -0.821 2.323 -2.446 0.832 RESID 61 (S): 0.071 -0.014 0.345 -0.136 2.514 0.301 RESID 62 (S): -0.433 0.093 -0.959 -0.030 0.622 0.061 RESID 63 (E): -1.234 -0.108 -0.046 1.324 2.324 0.707 RESID 64 (G): 12.999 ----- ----- 0.948 ----- 0.409 RESID 65 (P): ----- -0.220 1.344 1.076 0.129 ----- RESID 66 (F): -4.375 0.196 0.515 0.108 3.051 0.281 RESID 67 (G): 16.132 ----- -0.027 1.852 ----- -0.660 RESID 68 (H): -1.869 0.388 1.343 3.155 4.490 0.582 RESID 69 (V): -5.260 0.316 -0.094 0.152 4.152 -1.829 RESID 70 (A): -6.302 -0.106 -1.298 0.612 4.119 0.604 RESID 71 (Y): -4.589 0.457 0.466 -0.391 3.294 1.048 RESID 72 (V): -2.106 0.013 -1.542 2.654 0.858 -0.131 RESID 73 (E): -16.469 -0.006 1.700 0.349 0.245 0.266 RESID 74 (S): 15.369 -0.132 0.327 1.444 1.634 0.066 RESID 75 (V): 0.943 0.123 0.802 2.467 0.584 0.040 RESID 76 (N): -0.697 -0.029 ----- 1.419 0.331 0.161 RESID 77 (S): ----- -0.279 -0.404 2.263 0.823 ----- RESID 78 (D): -0.937 -0.113 -0.162 -0.366 0.180 -0.188 RESID 79 (G): 2.750 ----- 0.140 0.730 ----- 0.334 RESID 80 (S): -2.307 -0.814 -1.215 2.273 0.951 0.339 RESID 81 (V): -6.255 0.413 -0.571 0.975 3.982 -0.285 RESID 82 (T): 0.612 0.528 0.204 0.616 1.428 0.146 RESID 83 (I): -1.468 0.526 1.182 0.821 0.277 1.418 RESID 84 (S): -1.474 0.667 -0.615 0.889 2.755 0.611 RESID 85 (E): -8.985 0.330 -3.269 0.537 3.466 0.700 RESID 86 (M): -8.710 1.125 -1.102 -3.273 5.466 -0.194 RESID 87 (N): -9.063 -0.200 -0.137 -1.435 1.697 -0.985 RESID 88 (Y): -3.679 0.186 0.818 1.664 4.678 0.618 RESID 89 (S): -0.887 0.546 1.125 -0.729 3.018 -0.606 RESID 90 (G): 1.598 ----- 1.748 0.384 ----- -0.485 RESID 91 (G): -1.519 ----- ----- 3.198 ----- -0.010 RESID 92 (P): ----- -0.200 1.556 1.342 0.838 ----- RESID 93 (F): -6.047 0.411 -1.610 3.266 0.790 -0.090 RESID 94 (S): -2.539 0.194 -0.319 0.747 1.756 0.082 RESID 95 (V): -14.510 0.995 1.219 0.647 2.728 0.766 RESID 96 (S): -2.044 0.386 -1.789 -0.168 3.552 0.677 RESID 97 (S): -11.439 0.940 -0.318 -0.720 3.526 -0.026 RESID 98 (R): -3.261 -0.062 -0.888 1.587 2.943 0.314 RESID 99 (T): 1.110 0.032 -0.023 1.130 1.219 0.262 RESID 100 (I): -16.865 0.029 -0.221 -0.174 2.236 0.718 RESID 101 (S): -2.520 -0.485 -1.809 2.068 1.244 0.508 RESID 102 (A): -2.936 -0.037 -9.350 1.203 0.950 0.012 RESID 103 (S): -3.872 0.153 -0.814 0.403 0.765 -0.136 RESID 104 (E): 0.149 0.019 -0.590 -0.667 2.784 -0.099 RESID 105 (A): -1.229 -0.262 -9.817 2.230 1.236 -0.008 RESID 106 (G): 16.255 ----- -1.117 0.431 ----- 0.286 RESID 107 (N): 0.889 0.058 0.865 1.629 0.081 0.221 RESID 108 (Y): -3.516 -0.189 -0.655 0.966 2.338 -0.241 RESID 109 (N): -3.619 -0.262 -0.807 0.602 0.725 -1.122 RESID 110 (Y): 3.467 -0.145 0.779 2.227 0.628 0.619 RESID 111 (I): 6.469 -0.243 0.715 1.777 0.733 0.715 RESID 112 (H): -17.869 -0.054 -0.672 1.821 -0.169 -0.174 DATA CS_STAT_INFO N RMS: 6.938 ppm Count: 103 Average Difference: 0.755 +/- 6.930 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 124 Average Difference: -0.010 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 2.698 ppm Count: 103 Average Difference: 0.777 +/- 2.597 ppm DATA CS_STAT_INFO CA RMS: 1.508 ppm Count: 110 Average Difference: -0.997 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.954 ppm Count: 94 Average Difference: -1.203 +/- 1.549 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 103 Average Difference: -0.012 +/- 0.685 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.622 -0.112 RESID 3 (S): C 174.460 174.460 174.923 -0.463 RESID 3 (S): CA 59.400 59.400 58.099 1.301 RESID 3 (S): CB 64.820 64.820 62.023 2.797 RESID 4 (I): N 121.890 121.890 125.510 -3.620 RESID 4 (I): HA 4.210 4.210 4.017 0.193 RESID 4 (I): C 176.040 176.040 177.111 -1.071 RESID 4 (I): CA 62.180 62.180 63.292 -1.112 RESID 4 (I): CB 39.930 39.930 37.523 2.406 RESID 4 (I): H 8.180 8.180 8.183 -0.003 RESID 5 (S): N 119.230 119.230 112.455 6.775 RESID 5 (S): C 174.290 174.290 174.104 0.186 RESID 5 (S): CA 59.140 59.140 59.210 -0.070 RESID 5 (S): CB 64.930 64.930 64.110 0.820 RESID 5 (S): H 8.270 8.270 8.464 -0.194 RESID 6 (H): HA 4.650 4.650 4.792 -0.142 RESID 6 (H): CA 57.240 57.240 55.975 1.265 RESID 6 (H): CB 31.150 31.150 29.605 1.544 RESID 7 (S): N 117.260 117.260 120.460 -3.200 RESID 7 (S): HA 4.430 4.430 4.424 0.006 RESID 7 (S): C 174.890 174.890 175.509 -0.619 RESID 7 (S): CA 59.750 59.750 58.289 1.461 RESID 7 (S): CB 64.890 64.890 64.425 0.465 RESID 7 (S): H 8.360 8.360 8.331 0.029 RESID 8 (G): N 110.140 110.140 111.247 -1.107 RESID 8 (G): C 173.340 173.340 174.427 -1.087 RESID 8 (G): CA 45.920 45.920 45.936 -0.016 RESID 8 (G): H 8.500 8.500 8.155 0.345 RESID 9 (N): N 118.840 118.840 120.341 -1.501 RESID 9 (N): HA 3.430 3.430 4.795 -1.365 RESID 9 (N): C 175.460 175.460 176.137 -0.677 RESID 9 (N): CA 53.400 53.400 52.766 0.634 RESID 9 (N): CB 38.780 38.780 39.045 -0.265 RESID 9 (N): H 8.280 8.280 8.025 0.255 RESID 10 (L): N 125.560 125.560 121.411 4.149 RESID 10 (L): HA 4.250 4.250 4.475 -0.225 RESID 10 (L): C 177.320 177.320 176.685 0.635 RESID 10 (L): CA 55.080 55.080 54.675 0.405 RESID 10 (L): CB 42.110 42.110 42.481 -0.371 RESID 10 (L): H 6.850 6.850 8.320 -1.470 RESID 11 (Y): N 120.920 120.920 118.617 2.303 RESID 11 (Y): HA 4.350 4.350 4.485 -0.135 RESID 11 (Y): C 174.800 174.800 177.149 -2.349 RESID 11 (Y): CA 60.200 60.200 58.955 1.245 RESID 11 (Y): CB 38.520 38.520 40.070 -1.550 RESID 11 (Y): H 7.680 7.680 7.872 -0.192 RESID 12 (T): N 118.320 118.320 115.859 2.461 RESID 12 (T): HA 3.680 3.680 4.032 -0.352 RESID 12 (T): C 173.180 173.180 173.058 0.122 RESID 12 (T): CA 65.310 65.310 64.520 0.789 RESID 12 (T): CB 70.080 70.080 69.157 0.923 RESID 12 (T): H 8.320 8.320 8.404 -0.084 RESID 13 (A): N 111.540 111.540 121.745 -10.205 RESID 13 (A): HA 3.690 3.690 3.072 0.618 RESID 13 (A): CA 53.700 53.700 51.410 2.290 RESID 13 (A): H 8.150 8.150 7.444 0.706 RESID 14 (G): N 109.410 109.410 107.672 1.738 RESID 14 (G): C 173.310 173.310 174.115 -0.805 RESID 14 (G): CA 44.150 44.150 44.783 -0.633 RESID 14 (G): H 4.990 4.990 6.956 -1.966 RESID 15 (Q): N 115.720 115.720 118.322 -2.602 RESID 15 (Q): HA 4.410 4.410 4.428 -0.018 RESID 15 (Q): C 176.310 176.310 177.181 -0.871 RESID 15 (Q): CA 55.570 55.570 55.293 0.277 RESID 15 (Q): CB 31.180 31.180 29.985 1.195 RESID 15 (Q): H 7.170 7.170 7.822 -0.652 RESID 16 (C): N 118.020 118.020 118.468 -0.448 RESID 16 (C): HA 4.590 4.590 4.343 0.247 RESID 16 (C): C 176.730 176.730 176.376 0.354 RESID 16 (C): CA 61.050 61.050 62.090 -1.040 RESID 16 (C): CB 28.600 28.600 27.883 0.717 RESID 16 (C): H 9.300 9.300 9.051 0.249 RESID 17 (T): N 113.910 113.910 110.657 3.253 RESID 17 (T): HA 3.180 3.180 4.322 -1.142 RESID 17 (T): C 174.260 174.260 174.771 -0.511 RESID 17 (T): CA 62.800 62.800 63.495 -0.695 RESID 17 (T): CB 69.000 69.000 67.928 1.072 RESID 17 (T): H 7.300 7.300 8.063 -0.763 RESID 18 (W): N 123.650 123.650 123.649 0.001 RESID 18 (W): HA 4.380 4.380 4.690 -0.310 RESID 18 (W): C 177.910 177.910 177.140 0.770 RESID 18 (W): CA 61.600 61.600 60.725 0.875 RESID 18 (W): CB 31.320 31.320 30.867 0.453 RESID 18 (W): H 6.640 6.640 7.694 -1.054 RESID 19 (Y): N 115.660 115.660 120.595 -4.935 RESID 19 (Y): HA 4.120 4.120 4.113 0.007 RESID 19 (Y): C 177.170 177.170 177.391 -0.221 RESID 19 (Y): CA 61.370 61.370 61.807 -0.437 RESID 19 (Y): CB 42.110 42.110 38.537 3.573 RESID 19 (Y): H 7.680 7.680 8.985 -1.305 RESID 20 (V): N 116.740 116.740 118.930 -2.190 RESID 20 (V): HA 3.030 3.030 3.521 -0.491 RESID 20 (V): C 176.410 176.410 177.633 -1.223 RESID 20 (V): CA 68.360 68.360 67.662 0.698 RESID 20 (V): CB 32.210 32.210 31.759 0.452 RESID 20 (V): H 7.450 7.450 7.882 -0.432 RESID 21 (Y): N 118.550 118.550 120.125 -1.575 RESID 21 (Y): HA 3.560 3.560 4.259 -0.699 RESID 21 (Y): C 176.490 176.490 176.922 -0.432 RESID 21 (Y): CA 63.990 63.990 60.765 3.225 RESID 21 (Y): CB 38.970 38.970 38.398 0.572 RESID 21 (Y): H 8.370 8.370 7.962 0.408 RESID 22 (D): N 115.760 115.760 118.281 -2.521 RESID 22 (D): HA 4.260 4.260 4.062 0.198 RESID 22 (D): C 169.690 169.690 178.769 -9.079 RESID 22 (D): CA 58.010 58.010 57.139 0.871 RESID 22 (D): CB 41.770 41.770 40.629 1.141 RESID 22 (D): H 6.880 6.880 7.653 -0.773 RESID 23 (K): N 121.790 121.790 118.451 3.339 RESID 23 (K): HA 3.610 3.610 3.766 -0.156 RESID 23 (K): C 178.360 178.360 178.792 -0.432 RESID 23 (K): CA 57.990 57.990 57.828 0.162 RESID 23 (K): CB 31.350 31.350 31.471 -0.121 RESID 23 (K): H 7.820 7.820 7.805 0.015 RESID 24 (V): N 108.790 108.790 110.440 -1.650 RESID 24 (V): HA 4.390 4.390 4.122 0.268 RESID 24 (V): C 176.840 176.840 176.006 0.834 RESID 24 (V): CA 61.430 61.430 61.998 -0.569 RESID 24 (V): CB 31.690 31.690 31.262 0.428 RESID 24 (V): H 7.590 7.590 7.414 0.176 RESID 25 (G): N 110.620 110.620 109.341 1.279 RESID 25 (G): C 175.510 175.510 174.929 0.581 RESID 25 (G): CA 47.110 47.110 45.469 1.641 RESID 25 (G): H 7.680 7.680 7.722 -0.042 RESID 26 (G): N 122.410 122.410 106.932 15.478 RESID 26 (G): C 174.470 174.470 174.835 -0.365 RESID 26 (G): CA 46.440 46.440 44.421 2.019 RESID 26 (G): H 7.870 7.870 7.645 0.225 RESID 27 (E): N 116.720 116.720 120.369 -3.649 RESID 27 (E): HA 4.150 4.150 4.171 -0.021 RESID 27 (E): C 175.810 175.810 176.188 -0.378 RESID 27 (E): CA 58.110 58.110 57.786 0.324 RESID 27 (E): CB 30.500 30.500 30.287 0.213 RESID 27 (E): H 6.650 6.650 7.525 -0.875 RESID 28 (I): N 125.210 125.210 118.623 6.587 RESID 28 (I): HA 4.040 4.040 4.275 -0.235 RESID 28 (I): CA 60.160 60.160 60.163 -0.003 RESID 28 (I): CB 40.940 40.940 38.093 2.847 RESID 28 (I): H 6.330 6.330 7.612 -1.282 RESID 29 (G): C 174.050 174.050 174.016 0.034 RESID 29 (G): CA 46.190 46.190 44.637 1.553 RESID 30 (S): N 115.530 115.530 113.461 2.069 RESID 30 (S): HA 4.140 4.140 3.258 0.882 RESID 30 (S): C 174.000 174.000 174.922 -0.922 RESID 30 (S): CA 60.180 60.180 60.625 -0.445 RESID 30 (S): CB 65.150 65.150 60.565 4.585 RESID 30 (S): H 8.540 8.540 6.868 1.672 RESID 31 (T): N 124.440 124.440 117.022 7.418 RESID 31 (T): HA 4.460 4.460 4.256 0.203 RESID 31 (T): C 175.390 175.390 174.264 1.126 RESID 31 (T): CA 61.350 61.350 62.534 -1.184 RESID 31 (T): CB 69.190 69.190 68.765 0.425 RESID 31 (T): H 7.070 7.070 8.001 -0.931 RESID 32 (W): N 121.120 121.120 118.024 3.096 RESID 32 (W): HA 4.470 4.470 4.497 -0.027 RESID 32 (W): C 175.720 175.720 176.445 -0.725 RESID 32 (W): CA 57.500 57.500 54.835 2.665 RESID 32 (W): CB 28.670 28.670 28.035 0.635 RESID 32 (W): H 7.750 7.750 7.017 0.733 RESID 33 (G): N 125.330 125.330 109.788 15.542 RESID 33 (G): C 175.520 175.520 173.031 2.489 RESID 33 (G): CA 46.390 46.390 45.788 0.602 RESID 33 (G): H 8.580 8.580 7.807 0.773 RESID 34 (N): N 118.870 118.870 119.971 -1.101 RESID 34 (N): HA 4.720 4.720 5.107 -0.387 RESID 34 (N): C 175.710 175.710 176.774 -1.064 RESID 34 (N): CA 54.630 54.630 51.627 3.003 RESID 34 (N): CB 40.050 40.050 40.288 -0.238 RESID 34 (N): H 8.780 8.780 8.374 0.406 RESID 35 (A): N 121.960 121.960 122.037 -0.077 RESID 35 (A): HA 2.920 2.920 3.530 -0.610 RESID 35 (A): C 169.710 169.710 179.030 -9.320 RESID 35 (A): CA 55.950 55.950 55.091 0.859 RESID 35 (A): CB 20.460 20.460 18.525 1.935 RESID 35 (A): H 8.750 8.750 8.898 -0.148 RESID 36 (N): N 114.940 114.940 114.660 0.280 RESID 36 (N): HA 4.170 4.170 4.674 -0.504 RESID 36 (N): C 175.200 175.200 175.958 -0.758 RESID 36 (N): CA 55.930 55.930 54.474 1.456 RESID 36 (N): CB 36.690 36.690 38.579 -1.889 RESID 36 (N): H 8.410 8.410 8.858 -0.448 RESID 37 (N): N 120.180 120.180 117.405 2.775 RESID 37 (N): HA 5.060 5.060 5.008 0.052 RESID 37 (N): C 176.530 176.530 175.919 0.611 RESID 37 (N): CA 54.250 54.250 52.855 1.395 RESID 37 (N): CB 41.720 41.720 39.557 2.163 RESID 37 (N): H 8.850 8.850 7.880 0.970 RESID 38 (W): N 118.410 118.410 123.226 -4.816 RESID 38 (W): HA 4.190 4.190 4.375 -0.185 RESID 38 (W): C 177.390 177.390 178.190 -0.800 RESID 38 (W): CA 63.450 63.450 62.462 0.988 RESID 38 (W): CB 29.680 29.680 28.826 0.854 RESID 38 (W): H 8.240 8.240 7.605 0.635 RESID 39 (A): N 118.400 118.400 120.031 -1.631 RESID 39 (A): HA 3.770 3.770 3.973 -0.203 RESID 39 (A): C 178.580 178.580 179.483 -0.903 RESID 39 (A): CA 56.760 56.760 55.722 1.038 RESID 39 (A): CB 18.020 18.020 17.549 0.471 RESID 39 (A): H 7.150 7.150 8.890 -1.740 RESID 40 (A): N 121.830 121.830 121.523 0.307 RESID 40 (A): HA 3.990 3.990 3.959 0.031 RESID 40 (A): C 171.320 171.320 179.326 -8.006 RESID 40 (A): CA 55.610 55.610 54.804 0.806 RESID 40 (A): CB 18.840 18.840 18.288 0.552 RESID 40 (A): H 8.060 8.060 8.052 0.008 RESID 41 (A): N 122.200 122.200 120.134 2.066 RESID 41 (A): HA 3.630 3.630 3.927 -0.297 RESID 41 (A): C 170.110 170.110 179.142 -9.032 RESID 41 (A): CA 55.240 55.240 54.569 0.671 RESID 41 (A): CB 18.020 18.020 18.774 -0.754 RESID 41 (A): H 8.250 8.250 8.040 0.210 RESID 42 (A): N 119.600 119.600 121.214 -1.614 RESID 42 (A): HA 3.270 3.270 3.351 -0.081 RESID 42 (A): C 170.160 170.160 179.614 -9.454 RESID 42 (A): CA 55.480 55.480 54.665 0.815 RESID 42 (A): CB 19.890 19.890 18.174 1.716 RESID 42 (A): H 7.710 7.710 8.688 -0.978 RESID 43 (Q): N 118.750 118.750 118.189 0.561 RESID 43 (Q): HA 4.340 4.340 4.200 0.140 RESID 43 (Q): C 170.980 170.980 178.960 -7.980 RESID 43 (Q): CA 60.200 60.200 58.030 2.170 RESID 43 (Q): CB 29.710 29.710 28.938 0.772 RESID 43 (Q): H 7.880 7.880 8.224 -0.344 RESID 44 (G): N 125.760 125.760 106.261 19.499 RESID 44 (G): C 174.300 174.300 174.775 -0.475 RESID 44 (G): CA 47.660 47.660 45.949 1.711 RESID 44 (G): H 8.010 8.010 7.769 0.241 RESID 45 (A): N 121.480 121.480 121.996 -0.516 RESID 45 (A): HA 4.620 4.620 4.116 0.504 RESID 45 (A): C 177.190 177.190 177.311 -0.121 RESID 45 (A): CA 52.680 52.680 51.826 0.854 RESID 45 (A): CB 20.560 20.560 19.156 1.404 RESID 45 (A): H 7.540 7.540 7.212 0.328 RESID 46 (G): N 123.690 123.690 106.014 17.676 RESID 46 (G): C 174.980 174.980 174.170 0.810 RESID 46 (G): CA 46.540 46.540 44.666 1.874 RESID 46 (G): H 7.680 7.680 7.414 0.266 RESID 47 (F): N 119.960 119.960 119.904 0.056 RESID 47 (F): HA 4.620 4.620 4.510 0.110 RESID 47 (F): C 176.120 176.120 175.768 0.352 RESID 47 (F): CA 59.000 59.000 54.892 4.107 RESID 47 (F): CB 40.350 40.350 39.339 1.011 RESID 47 (F): H 8.280 8.280 7.831 0.449 RESID 48 (T): N 120.680 120.680 118.230 2.450 RESID 48 (T): HA 4.190 4.190 4.556 -0.366 RESID 48 (T): C 173.000 173.000 172.521 0.479 RESID 48 (T): CA 65.150 65.150 61.779 3.371 RESID 48 (T): CB 70.530 70.530 69.257 1.273 RESID 48 (T): H 9.260 9.260 8.798 0.462 RESID 49 (V): N 111.320 111.320 120.799 -9.479 RESID 49 (V): HA 5.380 5.380 5.045 0.335 RESID 49 (V): C 175.570 175.570 174.040 1.530 RESID 49 (V): CA 61.510 61.510 59.111 2.399 RESID 49 (V): CB 34.960 34.960 35.657 -0.697 RESID 49 (V): H 8.560 8.560 8.297 0.263 RESID 50 (N): N 125.000 125.000 123.218 1.782 RESID 50 (N): HA 4.800 4.800 4.741 0.059 RESID 50 (N): C 174.270 174.270 173.237 1.033 RESID 50 (N): CA 53.430 53.430 52.134 1.296 RESID 50 (N): CB 39.100 39.100 40.660 -1.560 RESID 50 (N): H 9.010 9.010 8.233 0.777 RESID 51 (H): N 114.650 114.650 117.661 -3.011 RESID 51 (H): HA 5.760 5.760 5.348 0.412 RESID 51 (H): C 174.060 174.060 174.303 -0.243 RESID 51 (H): CA 56.360 56.360 55.091 1.269 RESID 51 (H): CB 29.980 29.980 30.700 -0.720 RESID 51 (H): H 8.550 8.550 8.446 0.104 RESID 52 (T): N 119.910 119.910 117.799 2.111 RESID 52 (T): HA 4.600 4.600 4.420 0.180 RESID 52 (T): CA 60.140 60.140 59.898 0.242 RESID 52 (T): CB 71.890 71.890 70.344 1.546 RESID 52 (T): H 8.500 8.500 8.023 0.477 RESID 53 (P): HA 2.920 2.920 4.159 -1.239 RESID 53 (P): C 175.410 175.410 175.572 -0.162 RESID 53 (P): CA 62.460 62.460 62.514 -0.054 RESID 53 (P): CB 33.410 33.410 32.536 0.874 RESID 54 (S): N 108.990 108.990 114.520 -5.530 RESID 54 (S): HA 4.300 4.300 4.409 -0.109 RESID 54 (S): C 172.380 172.380 172.236 0.144 RESID 54 (S): CA 58.270 58.270 57.301 0.969 RESID 54 (S): CB 66.620 66.620 64.243 2.377 RESID 54 (S): H 6.000 6.000 7.835 -1.835 RESID 55 (K): N 124.470 124.470 122.854 1.616 RESID 55 (K): HA 3.500 3.500 3.852 -0.352 RESID 55 (K): C 177.150 177.150 177.493 -0.343 RESID 55 (K): CA 59.850 59.850 58.050 1.800 RESID 55 (K): CB 33.010 33.010 31.838 1.172 RESID 55 (K): H 8.860 8.860 8.482 0.378 RESID 56 (G): N 116.710 116.710 114.661 2.049 RESID 56 (G): C 173.430 173.430 173.606 -0.176 RESID 56 (G): CA 45.600 45.600 44.767 0.833 RESID 56 (G): H 8.950 8.950 8.813 0.137 RESID 57 (A): N 118.940 118.940 122.322 -3.382 RESID 57 (A): HA 4.630 4.630 4.861 -0.231 RESID 57 (A): C 174.570 174.570 175.403 -0.833 RESID 57 (A): CA 51.840 51.840 50.416 1.424 RESID 57 (A): CB 20.960 20.960 21.689 -0.729 RESID 57 (A): H 7.420 7.420 7.855 -0.435 RESID 58 (I): N 117.340 117.340 117.182 0.158 RESID 58 (I): HA 4.720 4.720 4.707 0.013 RESID 58 (I): C 176.920 176.920 174.786 2.134 RESID 58 (I): CA 60.910 60.910 60.378 0.532 RESID 58 (I): CB 41.820 41.820 42.485 -0.665 RESID 58 (I): H 8.350 8.350 8.497 -0.147 RESID 59 (L): N 112.330 112.330 124.806 -12.476 RESID 59 (L): HA 4.220 4.220 4.559 -0.339 RESID 59 (L): C 174.530 174.530 175.801 -1.271 RESID 59 (L): CA 56.430 56.430 55.193 1.237 RESID 59 (L): CB 44.160 44.160 43.327 0.833 RESID 59 (L): H 8.430 8.430 8.754 -0.324 RESID 60 (Q): N 111.170 111.170 122.503 -11.333 RESID 60 (Q): HA 4.970 4.970 5.034 -0.064 RESID 60 (Q): C 172.980 172.980 174.009 -1.029 RESID 60 (Q): CA 56.720 56.720 55.283 1.437 RESID 60 (Q): CB 30.950 30.950 32.509 -1.559 RESID 60 (Q): H 9.490 9.490 8.399 1.091 RESID 61 (S): N 118.550 118.550 119.937 -1.387 RESID 61 (S): HA 4.940 4.940 4.883 0.057 RESID 61 (S): C 174.370 174.370 173.757 0.613 RESID 61 (S): CA 56.570 56.570 57.227 -0.657 RESID 61 (S): CB 67.130 67.130 65.015 2.115 RESID 61 (S): H 8.800 8.800 8.154 0.646 RESID 62 (S): N 120.910 120.910 121.639 -0.729 RESID 62 (S): HA 4.540 4.540 4.504 0.036 RESID 62 (S): C 173.560 173.560 174.931 -1.371 RESID 62 (S): CA 59.270 59.270 58.897 0.373 RESID 62 (S): CB 64.390 64.390 62.802 1.588 RESID 62 (S): H 8.900 8.900 9.033 -0.133 RESID 63 (E): N 121.810 121.810 124.049 -2.239 RESID 63 (E): HA 4.220 4.220 4.427 -0.207 RESID 63 (E): C 176.030 176.030 175.888 0.142 RESID 63 (E): CA 57.840 57.840 55.508 2.332 RESID 63 (E): CB 32.170 32.170 27.876 4.294 RESID 63 (E): H 8.040 8.040 7.550 0.490 RESID 64 (G): N 125.900 125.900 110.671 15.229 RESID 64 (G): CA 45.490 45.490 45.412 0.078 RESID 64 (G): H 8.200 8.200 7.682 0.518 RESID 65 (P): HA 4.040 4.040 4.394 -0.354 RESID 65 (P): C 177.870 177.870 176.326 1.544 RESID 65 (P): CA 65.610 65.610 64.460 1.150 RESID 65 (P): CB 32.160 32.160 32.212 -0.052 RESID 66 (F): N 112.970 112.970 118.107 -5.137 RESID 66 (F): HA 4.920 4.920 4.799 0.121 RESID 66 (F): C 176.190 176.190 175.148 1.042 RESID 66 (F): CA 57.420 57.420 57.028 0.392 RESID 66 (F): CB 42.360 42.360 40.001 2.359 RESID 66 (F): H 8.490 8.490 8.137 0.353 RESID 67 (G): N 124.370 124.370 107.948 16.422 RESID 67 (G): C 172.480 172.480 173.442 -0.962 RESID 67 (G): CA 46.860 46.860 44.988 1.872 RESID 67 (G): H 6.940 6.940 7.968 -1.028 RESID 68 (H): N 117.820 117.820 118.992 -1.172 RESID 68 (H): HA 5.020 5.020 4.827 0.193 RESID 68 (H): C 173.790 173.790 173.503 0.287 RESID 68 (H): CA 58.230 58.230 55.026 3.204 RESID 68 (H): CB 36.120 36.120 31.951 4.169 RESID 68 (H): H 8.590 8.590 8.385 0.205 RESID 69 (V): N 116.830 116.830 120.326 -3.496 RESID 69 (V): HA 5.320 5.320 4.551 0.769 RESID 69 (V): C 173.060 173.060 174.091 -1.031 RESID 69 (V): CA 58.940 58.940 59.381 -0.441 RESID 69 (V): CB 37.700 37.700 32.486 5.214 RESID 69 (V): H 6.040 6.040 7.624 -1.584 RESID 70 (A): N 120.820 120.820 129.268 -8.448 RESID 70 (A): HA 4.510 4.510 4.607 -0.097 RESID 70 (A): C 173.870 173.870 175.807 -1.937 RESID 70 (A): CA 51.560 51.560 50.380 1.179 RESID 70 (A): CB 26.390 26.390 21.298 5.092 RESID 70 (A): H 8.890 8.890 7.918 0.972 RESID 71 (Y): N 121.640 121.640 127.302 -5.662 RESID 71 (Y): HA 4.890 4.890 4.467 0.423 RESID 71 (Y): C 174.620 174.620 174.236 0.384 RESID 71 (Y): CA 58.140 58.140 58.046 0.094 RESID 71 (Y): CB 42.850 42.850 39.289 3.561 RESID 71 (Y): H 9.310 9.310 8.342 0.968 RESID 72 (V): N 126.010 126.010 127.772 -1.762 RESID 72 (V): HA 3.880 3.880 3.774 0.106 RESID 72 (V): C 174.250 174.250 175.452 -1.202 RESID 72 (V): CA 64.970 64.970 62.831 2.139 RESID 72 (V): CB 31.470 31.470 30.672 0.798 RESID 72 (V): H 8.230 8.230 8.736 -0.506 RESID 73 (E): N 112.690 112.690 128.765 -16.075 RESID 73 (E): HA 4.250 4.250 4.181 0.069 RESID 73 (E): C 178.020 178.020 175.998 2.022 RESID 73 (E): CA 58.400 58.400 57.302 1.098 RESID 73 (E): CB 31.050 31.050 30.729 0.321 RESID 73 (E): H 8.820 8.820 8.595 0.225 RESID 74 (S): N 125.880 125.880 109.793 16.087 RESID 74 (S): HA 4.330 4.330 4.591 -0.261 RESID 74 (S): C 172.030 172.030 172.093 -0.063 RESID 74 (S): CA 59.220 59.220 57.685 1.535 RESID 74 (S): CB 65.620 65.620 64.902 0.718 RESID 74 (S): H 7.900 7.900 7.586 0.314 RESID 75 (V): N 122.760 122.760 120.604 2.156 RESID 75 (V): HA 4.320 4.320 4.127 0.193 RESID 75 (V): C 176.270 176.270 174.363 1.907 RESID 75 (V): CA 63.380 63.380 60.069 3.311 RESID 75 (V): CB 32.750 32.750 34.029 -1.279 RESID 75 (V): H 8.400 8.400 8.329 0.071 RESID 76 (N): N 125.270 125.270 125.809 -0.539 RESID 76 (N): HA 4.790 4.790 5.010 -0.220 RESID 76 (N): CA 54.260 54.260 52.319 1.941 RESID 76 (N): CB 39.960 39.960 39.573 0.387 RESID 76 (N): H 9.080 9.080 8.983 0.097 RESID 77 (S): HA 4.130 4.130 4.361 -0.231 RESID 77 (S): C 174.410 174.410 174.580 -0.170 RESID 77 (S): CA 62.670 62.670 60.953 1.717 RESID 77 (S): CB 63.600 63.600 62.885 0.715 RESID 78 (D): N 118.590 118.590 120.843 -2.253 RESID 78 (D): HA 4.580 4.580 4.667 -0.087 RESID 78 (D): C 176.790 176.790 177.131 -0.341 RESID 78 (D): CA 53.960 53.960 54.115 -0.155 RESID 78 (D): CB 40.880 40.880 40.424 0.456 RESID 78 (D): H 7.980 7.980 8.268 -0.288 RESID 79 (G): N 109.220 109.220 106.076 3.144 RESID 79 (G): C 173.470 173.470 173.068 0.402 RESID 79 (G): CA 46.050 46.050 44.883 1.167 RESID 79 (G): H 8.180 8.180 7.818 0.362 RESID 80 (S): N 114.200 114.200 115.505 -1.305 RESID 80 (S): HA 4.350 4.350 5.208 -0.858 RESID 80 (S): C 172.630 172.630 173.924 -1.294 RESID 80 (S): CA 59.580 59.580 56.599 2.981 RESID 80 (S): CB 65.710 65.710 66.039 -0.329 RESID 80 (S): H 7.930 7.930 7.486 0.444 RESID 81 (V): N 118.060 118.060 117.957 0.103 RESID 81 (V): HA 4.690 4.690 4.411 0.279 RESID 81 (V): C 175.220 175.220 174.737 0.483 RESID 81 (V): CA 61.980 61.980 60.172 1.808 RESID 81 (V): CB 36.810 36.810 33.221 3.589 RESID 81 (V): H 8.820 8.820 8.964 -0.144 RESID 82 (T): N 125.170 125.170 121.719 3.451 RESID 82 (T): HA 5.190 5.190 5.034 0.156 RESID 82 (T): C 174.150 174.150 173.970 0.180 RESID 82 (T): CA 63.440 63.440 62.414 1.026 RESID 82 (T): CB 70.520 70.520 69.192 1.328 RESID 82 (T): H 9.020 9.020 8.645 0.375 RESID 83 (I): N 120.970 120.970 123.645 -2.675 RESID 83 (I): HA 5.640 5.640 5.019 0.621 RESID 83 (I): C 175.030 175.030 174.161 0.869 RESID 83 (I): CA 59.440 59.440 58.874 0.566 RESID 83 (I): CB 42.170 42.170 41.155 1.015 RESID 83 (I): H 9.280 9.280 8.349 0.931 RESID 84 (S): N 115.430 115.430 120.434 -5.004 RESID 84 (S): HA 5.590 5.590 5.319 0.271 RESID 84 (S): C 173.130 173.130 173.878 -0.748 RESID 84 (S): CA 58.050 58.050 57.284 0.766 RESID 84 (S): CB 67.140 67.140 64.600 2.540 RESID 84 (S): H 9.600 9.600 9.191 0.409 RESID 85 (E): N 117.660 117.660 125.367 -7.707 RESID 85 (E): HA 5.180 5.180 4.924 0.256 RESID 85 (E): C 171.780 171.780 175.025 -3.245 RESID 85 (E): CA 54.880 54.880 54.631 0.249 RESID 85 (E): CB 33.540 33.540 31.192 2.348 RESID 85 (E): H 8.800 8.800 8.773 0.027 RESID 86 (M): N 118.950 118.950 128.363 -9.413 RESID 86 (M): HA 5.250 5.250 4.352 0.898 RESID 86 (M): C 175.010 175.010 175.941 -0.931 RESID 86 (M): CA 53.880 53.880 56.610 -2.730 RESID 86 (M): CB 38.240 38.240 32.111 6.129 RESID 86 (M): H 8.490 8.490 8.951 -0.461 RESID 87 (N): N 116.670 116.670 127.003 -10.333 RESID 87 (N): HA 4.190 4.190 4.358 -0.168 RESID 87 (N): C 174.810 174.810 175.933 -1.123 RESID 87 (N): CA 54.520 54.520 56.467 -1.947 RESID 87 (N): CB 39.330 39.330 37.303 2.027 RESID 87 (N): H 8.250 8.250 9.306 -1.056 RESID 88 (Y): N 119.600 119.600 117.320 2.280 RESID 88 (Y): HA 4.290 4.290 3.972 0.318 RESID 88 (Y): C 175.620 175.620 174.313 1.307 RESID 88 (Y): CA 60.720 60.720 61.205 -0.485 RESID 88 (Y): CB 41.430 41.430 37.586 3.844 RESID 88 (Y): H 8.940 8.940 8.645 0.295 RESID 89 (S): N 113.120 113.120 115.304 -2.184 RESID 89 (S): HA 4.320 4.320 4.293 0.027 RESID 89 (S): C 174.860 174.860 173.042 1.818 RESID 89 (S): CA 58.690 58.690 58.019 0.671 RESID 89 (S): CB 65.140 65.140 63.335 1.805 RESID 89 (S): H 8.060 8.060 7.786 0.274 RESID 90 (G): N 110.450 110.450 109.301 1.149 RESID 90 (G): C 174.680 174.680 173.458 1.222 RESID 90 (G): CA 45.950 45.950 46.447 -0.497 RESID 90 (G): H 8.180 8.180 8.738 -0.558 RESID 91 (G): N 108.710 108.710 111.857 -3.147 RESID 91 (G): CA 45.880 45.880 43.202 2.678 RESID 91 (G): H 8.330 8.330 8.467 -0.137 RESID 92 (P): HA 4.040 4.040 4.311 -0.271 RESID 92 (P): C 177.930 177.930 176.330 1.600 RESID 92 (P): CA 64.710 64.710 63.856 0.854 RESID 92 (P): CB 32.690 32.690 32.103 0.586 RESID 93 (F): N 113.220 113.220 117.291 -4.071 RESID 93 (F): HA 4.480 4.480 4.166 0.314 RESID 93 (F): C 174.490 174.490 175.641 -1.151 RESID 93 (F): CA 62.890 62.890 59.130 3.760 RESID 93 (F): CB 37.410 37.410 36.956 0.454 RESID 93 (F): H 8.350 8.350 8.149 0.201 RESID 94 (S): N 115.680 115.680 118.222 -2.542 RESID 94 (S): HA 4.620 4.620 4.405 0.215 RESID 94 (S): C 174.290 174.290 174.528 -0.238 RESID 94 (S): CA 59.150 59.150 58.792 0.358 RESID 94 (S): CB 64.690 64.690 62.636 2.054 RESID 94 (S): H 7.980 7.980 8.044 -0.064 RESID 95 (V): N 112.520 112.520 127.584 -15.064 RESID 95 (V): HA 4.830 4.830 3.838 0.992 RESID 95 (V): C 175.770 175.770 174.403 1.367 RESID 95 (V): CA 62.520 62.520 62.156 0.364 RESID 95 (V): CB 34.010 34.010 31.678 2.332 RESID 95 (V): H 8.840 8.840 8.096 0.744 RESID 96 (S): N 122.260 122.260 126.668 -4.408 RESID 96 (S): HA 4.810 4.810 4.591 0.219 RESID 96 (S): C 172.250 172.250 173.218 -0.968 RESID 96 (S): CA 58.080 58.080 58.623 -0.543 RESID 96 (S): CB 66.590 66.590 63.866 2.724 RESID 96 (S): H 9.190 9.190 9.114 0.076 RESID 97 (S): N 112.810 112.810 123.437 -10.627 RESID 97 (S): HA 5.620 5.620 4.968 0.652 RESID 97 (S): C 174.130 174.130 174.559 -0.429 RESID 97 (S): CA 57.260 57.260 58.520 -1.260 RESID 97 (S): CB 66.740 66.740 63.289 3.451 RESID 97 (S): H 8.290 8.290 8.703 -0.413 RESID 98 (R): N 122.640 122.640 127.232 -4.592 RESID 98 (R): HA 4.650 4.650 4.652 -0.002 RESID 98 (R): C 174.030 174.030 174.779 -0.749 RESID 98 (R): CA 56.640 56.640 53.735 2.905 RESID 98 (R): CB 36.240 36.240 32.317 3.923 RESID 98 (R): H 8.380 8.380 8.389 -0.009 RESID 99 (T): N 118.220 118.220 117.137 1.083 RESID 99 (T): HA 5.280 5.280 5.081 0.199 RESID 99 (T): C 173.930 173.930 173.701 0.229 RESID 99 (T): CA 62.820 62.820 61.494 1.326 RESID 99 (T): CB 71.360 71.360 70.099 1.261 RESID 99 (T): H 8.650 8.650 8.343 0.307 RESID 100 (I): N 112.130 112.130 128.977 -16.847 RESID 100 (I): HA 4.290 4.290 4.274 0.016 RESID 100 (I): C 175.190 175.190 175.267 -0.077 RESID 100 (I): CA 60.340 60.340 58.539 1.800 RESID 100 (I): CB 40.390 40.390 36.675 3.715 RESID 100 (I): H 9.560 9.560 8.955 0.605 RESID 101 (S): N 121.940 121.940 124.357 -2.417 RESID 101 (S): HA 4.120 4.120 4.508 -0.388 RESID 101 (S): C 174.230 174.230 175.359 -1.129 RESID 101 (S): CA 59.450 59.450 58.696 0.754 RESID 101 (S): CB 65.410 65.410 63.827 1.583 RESID 101 (S): H 8.860 8.860 9.183 -0.323 RESID 102 (A): N 123.870 123.870 127.247 -3.377 RESID 102 (A): HA 3.910 3.910 3.979 -0.069 RESID 102 (A): C 170.440 170.440 179.348 -8.908 RESID 102 (A): CA 56.360 56.360 55.529 0.832 RESID 102 (A): CB 19.430 19.430 18.124 1.306 RESID 102 (A): H 8.860 8.860 8.755 0.105 RESID 103 (S): N 109.980 109.980 112.312 -2.332 RESID 103 (S): HA 4.200 4.200 4.150 0.050 RESID 103 (S): C 176.050 176.050 176.552 -0.502 RESID 103 (S): CA 61.680 61.680 61.028 0.652 RESID 103 (S): CB 63.640 63.640 62.506 1.134 RESID 103 (S): H 8.180 8.180 8.478 -0.298 RESID 104 (E): N 121.250 121.250 122.282 -1.032 RESID 104 (E): HA 4.260 4.260 4.415 -0.155 RESID 104 (E): C 178.240 178.240 179.077 -0.837 RESID 104 (E): CA 57.960 57.960 58.209 -0.249 RESID 104 (E): CB 32.210 32.210 30.090 2.120 RESID 104 (E): H 7.560 7.560 7.648 -0.088 RESID 105 (A): N 121.520 121.520 123.037 -1.517 RESID 105 (A): HA 4.060 4.060 4.288 -0.228 RESID 105 (A): C 170.230 170.230 180.146 -9.916 RESID 105 (A): CA 57.080 57.080 54.933 2.147 RESID 105 (A): CB 19.320 19.320 18.122 1.198 RESID 105 (A): H 8.280 8.280 8.651 -0.371 RESID 106 (G): N 121.950 121.950 106.948 15.002 RESID 106 (G): C 174.110 174.110 175.045 -0.935 RESID 106 (G): CA 46.780 46.780 46.249 0.531 RESID 106 (G): H 8.360 8.360 8.187 0.173 RESID 107 (N): N 117.130 117.130 115.824 1.306 RESID 107 (N): HA 4.480 4.480 4.367 0.113 RESID 107 (N): C 175.110 175.110 173.850 1.260 RESID 107 (N): CA 54.220 54.220 52.756 1.464 RESID 107 (N): CB 38.890 38.890 39.596 -0.706 RESID 107 (N): H 7.830 7.830 7.982 -0.152 RESID 108 (Y): N 117.300 117.300 119.975 -2.675 RESID 108 (Y): HA 4.620 4.620 4.865 -0.245 RESID 108 (Y): C 174.810 174.810 175.132 -0.322 RESID 108 (Y): CA 58.700 58.700 57.950 0.750 RESID 108 (Y): CB 41.260 41.260 39.832 1.428 RESID 108 (Y): H 7.020 7.020 7.257 -0.237 RESID 109 (N): N 117.260 117.260 120.035 -2.775 RESID 109 (N): HA 5.020 5.020 5.834 -0.814 RESID 109 (N): C 173.590 173.590 174.410 -0.820 RESID 109 (N): CA 53.140 53.140 52.305 0.835 RESID 109 (N): CB 41.590 41.590 40.821 0.770 RESID 109 (N): H 7.910 7.910 8.966 -1.056 RESID 110 (Y): N 117.410 117.410 114.388 3.022 RESID 110 (Y): HA 5.300 5.300 5.366 -0.066 RESID 110 (Y): C 174.450 174.450 173.645 0.805 RESID 110 (Y): CA 57.740 57.740 56.273 1.467 RESID 110 (Y): CB 41.580 41.580 41.518 0.062 RESID 110 (Y): H 9.340 9.340 8.253 1.087 RESID 111 (I): N 123.080 123.080 120.667 2.413 RESID 111 (I): HA 4.360 4.360 4.836 -0.476 RESID 111 (I): C 175.250 175.250 174.579 0.671 RESID 111 (I): CA 61.530 61.530 59.919 1.611 RESID 111 (I): CB 40.560 40.560 38.608 1.952 RESID 111 (I): H 9.320 9.320 8.729 0.591 RESID 112 (H): N 109.020 109.020 123.598 -14.578 RESID 112 (H): HA 4.560 4.560 5.021 -0.461 RESID 112 (H): C 173.980 173.980 174.530 -0.550 RESID 112 (H): CA 57.550 57.550 53.529 4.021 RESID 112 (H): CB 31.350 31.350 32.231 -0.881 RESID 112 (H): H 8.710 8.710 8.608 0.102 N HA C CA CB H RESID 4 (I): -3.620 0.193 -1.071 -1.112 2.406 -0.003 RESID 5 (S): 6.775 ----- 0.186 -0.070 0.820 -0.194 RESID 6 (H): ----- -0.142 ----- 1.265 1.544 ----- RESID 7 (S): -3.200 0.006 -0.619 1.461 0.465 0.029 RESID 8 (G): -1.107 ----- -1.087 -0.016 ----- 0.345 RESID 9 (N): -1.501 -1.365 -0.677 0.634 -0.265 0.255 RESID 10 (L): 4.149 -0.225 0.635 0.405 -0.371 -1.470 RESID 11 (Y): 2.303 -0.135 -2.349 1.245 -1.550 -0.192 RESID 12 (T): 2.461 -0.352 0.122 0.789 0.923 -0.084 RESID 13 (A): -10.205 0.618 ----- 2.290 ----- 0.706 RESID 14 (G): 1.738 ----- -0.805 -0.633 ----- -1.966 RESID 15 (Q): -2.602 -0.018 -0.871 0.277 1.195 -0.652 RESID 16 (C): -0.448 0.247 0.354 -1.040 0.717 0.249 RESID 17 (T): 3.253 -1.142 -0.511 -0.695 1.072 -0.763 RESID 18 (W): 0.001 -0.310 0.770 0.875 0.453 -1.054 RESID 19 (Y): -4.935 0.007 -0.221 -0.437 3.573 -1.305 RESID 20 (V): -2.190 -0.491 -1.223 0.698 0.452 -0.432 RESID 21 (Y): -1.575 -0.699 -0.432 3.225 0.572 0.408 RESID 22 (D): -2.521 0.198 -9.079 0.871 1.141 -0.773 RESID 23 (K): 3.339 -0.156 -0.432 0.162 -0.121 0.015 RESID 24 (V): -1.650 0.268 0.834 -0.569 0.428 0.176 RESID 25 (G): 1.279 ----- 0.581 1.641 ----- -0.042 RESID 26 (G): 15.478 ----- -0.365 2.019 ----- 0.225 RESID 27 (E): -3.649 -0.021 -0.378 0.324 0.213 -0.875 RESID 28 (I): 6.587 -0.235 ----- -0.003 2.847 -1.282 RESID 29 (G): ----- ----- 0.034 1.553 ----- ----- RESID 30 (S): 2.069 0.882 -0.922 -0.445 4.585 1.672 RESID 31 (T): 7.418 0.203 1.126 -1.184 0.425 -0.931 RESID 32 (W): 3.096 -0.027 -0.725 2.665 0.635 0.733 RESID 33 (G): 15.542 ----- 2.489 0.602 ----- 0.773 RESID 34 (N): -1.101 -0.387 -1.064 3.003 -0.238 0.406 RESID 35 (A): -0.077 -0.610 -9.320 0.859 1.935 -0.148 RESID 36 (N): 0.280 -0.504 -0.758 1.456 -1.889 -0.448 RESID 37 (N): 2.775 0.052 0.611 1.395 2.163 0.970 RESID 38 (W): -4.816 -0.185 -0.800 0.988 0.854 0.635 RESID 39 (A): -1.631 -0.203 -0.903 1.038 0.471 -1.740 RESID 40 (A): 0.307 0.031 -8.006 0.806 0.552 0.008 RESID 41 (A): 2.066 -0.297 -9.032 0.671 -0.754 0.210 RESID 42 (A): -1.614 -0.081 -9.454 0.815 1.716 -0.978 RESID 43 (Q): 0.561 0.140 -7.980 2.170 0.772 -0.344 RESID 44 (G): 19.499 ----- -0.475 1.711 ----- 0.241 RESID 45 (A): -0.516 0.504 -0.121 0.854 1.404 0.328 RESID 46 (G): 17.676 ----- 0.810 1.874 ----- 0.266 RESID 47 (F): 0.056 0.110 0.352 4.107 1.011 0.449 RESID 48 (T): 2.450 -0.366 0.479 3.371 1.273 0.462 RESID 49 (V): -9.479 0.335 1.530 2.399 -0.697 0.263 RESID 50 (N): 1.782 0.059 1.033 1.296 -1.560 0.777 RESID 51 (H): -3.011 0.412 -0.243 1.269 -0.720 0.104 RESID 52 (T): 2.111 0.180 ----- 0.242 1.546 0.477 RESID 53 (P): ----- -1.239 -0.162 -0.054 0.874 ----- RESID 54 (S): -5.530 -0.109 0.144 0.969 2.377 -1.835 RESID 55 (K): 1.616 -0.352 -0.343 1.800 1.172 0.378 RESID 56 (G): 2.049 ----- -0.176 0.833 ----- 0.137 RESID 57 (A): -3.382 -0.231 -0.833 1.424 -0.729 -0.435 RESID 58 (I): 0.158 0.013 2.134 0.532 -0.665 -0.147 RESID 59 (L): -12.476 -0.339 -1.271 1.237 0.833 -0.324 RESID 60 (Q): -11.333 -0.064 -1.029 1.437 -1.559 1.091 RESID 61 (S): -1.387 0.057 0.613 -0.657 2.115 0.646 RESID 62 (S): -0.729 0.036 -1.371 0.373 1.588 -0.133 RESID 63 (E): -2.239 -0.207 0.142 2.332 4.294 0.490 RESID 64 (G): 15.229 ----- ----- 0.078 ----- 0.518 RESID 65 (P): ----- -0.354 1.544 1.150 -0.052 ----- RESID 66 (F): -5.137 0.121 1.042 0.392 2.359 0.353 RESID 67 (G): 16.422 ----- -0.962 1.872 ----- -1.028 RESID 68 (H): -1.172 0.193 0.287 3.204 4.169 0.205 RESID 69 (V): -3.496 0.769 -1.031 -0.441 5.214 -1.584 RESID 70 (A): -8.448 -0.097 -1.937 1.179 5.092 0.972 RESID 71 (Y): -5.662 0.423 0.384 0.094 3.561 0.968 RESID 72 (V): -1.762 0.106 -1.202 2.139 0.798 -0.506 RESID 73 (E): -16.075 0.069 2.022 1.098 0.321 0.225 RESID 74 (S): 16.087 -0.261 -0.063 1.535 0.718 0.314 RESID 75 (V): 2.156 0.193 1.907 3.311 -1.279 0.071 RESID 76 (N): -0.539 -0.220 ----- 1.941 0.387 0.097 RESID 77 (S): ----- -0.231 -0.170 1.717 0.715 ----- RESID 78 (D): -2.253 -0.087 -0.341 -0.155 0.456 -0.288 RESID 79 (G): 3.144 ----- 0.402 1.167 ----- 0.362 RESID 80 (S): -1.305 -0.858 -1.294 2.981 -0.329 0.444 RESID 81 (V): 0.103 0.279 0.483 1.808 3.589 -0.144 RESID 82 (T): 3.451 0.156 0.180 1.026 1.328 0.375 RESID 83 (I): -2.675 0.621 0.869 0.566 1.015 0.931 RESID 84 (S): -5.004 0.271 -0.748 0.766 2.540 0.409 RESID 85 (E): -7.707 0.256 -3.245 0.249 2.348 0.027 RESID 86 (M): -9.413 0.898 -0.931 -2.730 6.129 -0.461 RESID 87 (N): -10.333 -0.168 -1.123 -1.947 2.027 -1.056 RESID 88 (Y): 2.280 0.318 1.307 -0.485 3.844 0.295 RESID 89 (S): -2.184 0.027 1.818 0.671 1.805 0.274 RESID 90 (G): 1.149 ----- 1.222 -0.497 ----- -0.558 RESID 91 (G): -3.147 ----- ----- 2.678 ----- -0.137 RESID 92 (P): ----- -0.271 1.600 0.854 0.586 ----- RESID 93 (F): -4.071 0.314 -1.151 3.760 0.454 0.201 RESID 94 (S): -2.542 0.215 -0.238 0.358 2.054 -0.064 RESID 95 (V): -15.064 0.992 1.367 0.364 2.332 0.744 RESID 96 (S): -4.408 0.219 -0.968 -0.543 2.724 0.076 RESID 97 (S): -10.627 0.652 -0.429 -1.260 3.451 -0.413 RESID 98 (R): -4.592 -0.002 -0.749 2.905 3.923 -0.009 RESID 99 (T): 1.083 0.199 0.229 1.326 1.261 0.307 RESID 100 (I): -16.847 0.016 -0.077 1.800 3.715 0.605 RESID 101 (S): -2.417 -0.388 -1.129 0.754 1.583 -0.323 RESID 102 (A): -3.377 -0.069 -8.908 0.832 1.306 0.105 RESID 103 (S): -2.332 0.050 -0.502 0.652 1.134 -0.298 RESID 104 (E): -1.032 -0.155 -0.837 -0.249 2.120 -0.088 RESID 105 (A): -1.517 -0.228 -9.916 2.147 1.198 -0.371 RESID 106 (G): 15.002 ----- -0.935 0.531 ----- 0.173 RESID 107 (N): 1.306 0.113 1.260 1.464 -0.706 -0.152 RESID 108 (Y): -2.675 -0.245 -0.322 0.750 1.428 -0.237 RESID 109 (N): -2.775 -0.814 -0.820 0.835 0.770 -1.056 RESID 110 (Y): 3.022 -0.066 0.805 1.467 0.062 1.087 RESID 111 (I): 2.413 -0.476 0.671 1.611 1.952 0.591 RESID 112 (H): -14.578 -0.461 -0.550 4.021 -0.881 0.102 DATA CS_STAT_INFO N RMS: 6.801 ppm Count: 103 Average Difference: 0.602 +/- 6.808 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 124 Average Difference: 0.002 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 2.687 ppm Count: 103 Average Difference: 0.794 +/- 2.580 ppm DATA CS_STAT_INFO CA RMS: 1.569 ppm Count: 110 Average Difference: -0.985 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 2.044 ppm Count: 94 Average Difference: -1.280 +/- 1.602 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 103 Average Difference: 0.025 +/- 0.672 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.507 0.003 RESID 3 (S): C 174.460 174.460 174.700 -0.240 RESID 3 (S): CA 59.400 59.400 58.426 0.974 RESID 3 (S): CB 64.820 64.820 62.969 1.851 RESID 4 (I): N 121.890 121.890 122.263 -0.373 RESID 4 (I): HA 4.210 4.210 4.563 -0.353 RESID 4 (I): C 176.040 176.040 175.683 0.357 RESID 4 (I): CA 62.180 62.180 59.879 2.301 RESID 4 (I): CB 39.930 39.930 36.038 3.892 RESID 4 (I): H 8.180 8.180 8.085 0.095 RESID 5 (S): N 119.230 119.230 119.583 -0.353 RESID 5 (S): C 174.290 174.290 174.653 -0.363 RESID 5 (S): CA 59.140 59.140 57.197 1.943 RESID 5 (S): CB 64.930 64.930 62.379 2.551 RESID 5 (S): H 8.270 8.270 8.436 -0.166 RESID 6 (H): HA 4.650 4.650 4.234 0.416 RESID 6 (H): CA 57.240 57.240 59.076 -1.836 RESID 6 (H): CB 31.150 31.150 28.491 2.659 RESID 7 (S): N 117.260 117.260 116.071 1.189 RESID 7 (S): HA 4.430 4.430 4.697 -0.267 RESID 7 (S): C 174.890 174.890 173.858 1.032 RESID 7 (S): CA 59.750 59.750 58.343 1.407 RESID 7 (S): CB 64.890 64.890 65.665 -0.775 RESID 7 (S): H 8.360 8.360 8.383 -0.023 RESID 8 (G): N 110.140 110.140 110.825 -0.685 RESID 8 (G): C 173.340 173.340 171.863 1.477 RESID 8 (G): CA 45.920 45.920 45.381 0.539 RESID 8 (G): H 8.500 8.500 8.515 -0.016 RESID 9 (N): N 118.840 118.840 117.603 1.237 RESID 9 (N): HA 3.430 3.430 4.884 -1.454 RESID 9 (N): C 175.460 175.460 175.691 -0.231 RESID 9 (N): CA 53.400 53.400 52.290 1.110 RESID 9 (N): CB 38.780 38.780 39.505 -0.725 RESID 9 (N): H 8.280 8.280 8.058 0.222 RESID 10 (L): N 125.560 125.560 121.685 3.875 RESID 10 (L): HA 4.250 4.250 4.335 -0.085 RESID 10 (L): C 177.320 177.320 176.671 0.649 RESID 10 (L): CA 55.080 55.080 55.580 -0.499 RESID 10 (L): CB 42.110 42.110 42.343 -0.232 RESID 10 (L): H 6.850 6.850 8.387 -1.537 RESID 11 (Y): N 120.920 120.920 117.991 2.929 RESID 11 (Y): HA 4.350 4.350 4.409 -0.059 RESID 11 (Y): C 174.800 174.800 177.350 -2.550 RESID 11 (Y): CA 60.200 60.200 58.789 1.411 RESID 11 (Y): CB 38.520 38.520 40.094 -1.574 RESID 11 (Y): H 7.680 7.680 7.822 -0.142 RESID 12 (T): N 118.320 118.320 115.911 2.409 RESID 12 (T): HA 3.680 3.680 3.965 -0.285 RESID 12 (T): C 173.180 173.180 173.094 0.086 RESID 12 (T): CA 65.310 65.310 64.444 0.866 RESID 12 (T): CB 70.080 70.080 68.927 1.153 RESID 12 (T): H 8.320 8.320 7.819 0.501 RESID 13 (A): N 111.540 111.540 121.636 -10.096 RESID 13 (A): HA 3.690 3.690 3.007 0.683 RESID 13 (A): CA 53.700 53.700 51.363 2.337 RESID 13 (A): H 8.150 8.150 7.423 0.727 RESID 14 (G): N 109.410 109.410 107.871 1.539 RESID 14 (G): C 173.310 173.310 173.876 -0.566 RESID 14 (G): CA 44.150 44.150 44.675 -0.525 RESID 14 (G): H 4.990 4.990 6.650 -1.660 RESID 15 (Q): N 115.720 115.720 117.343 -1.623 RESID 15 (Q): HA 4.410 4.410 4.637 -0.227 RESID 15 (Q): C 176.310 176.310 176.950 -0.640 RESID 15 (Q): CA 55.570 55.570 54.288 1.282 RESID 15 (Q): CB 31.180 31.180 31.009 0.171 RESID 15 (Q): H 7.170 7.170 7.860 -0.690 RESID 16 (C): N 118.020 118.020 118.583 -0.563 RESID 16 (C): HA 4.590 4.590 4.418 0.172 RESID 16 (C): C 176.730 176.730 176.673 0.057 RESID 16 (C): CA 61.050 61.050 61.896 -0.846 RESID 16 (C): CB 28.600 28.600 28.254 0.346 RESID 16 (C): H 9.300 9.300 9.132 0.168 RESID 17 (T): N 113.910 113.910 110.006 3.904 RESID 17 (T): HA 3.180 3.180 4.307 -1.127 RESID 17 (T): C 174.260 174.260 174.830 -0.570 RESID 17 (T): CA 62.800 62.800 62.838 -0.038 RESID 17 (T): CB 69.000 69.000 68.368 0.632 RESID 17 (T): H 7.300 7.300 8.136 -0.836 RESID 18 (W): N 123.650 123.650 122.226 1.424 RESID 18 (W): HA 4.380 4.380 4.753 -0.373 RESID 18 (W): C 177.910 177.910 177.210 0.700 RESID 18 (W): CA 61.600 61.600 59.970 1.630 RESID 18 (W): CB 31.320 31.320 31.280 0.040 RESID 18 (W): H 6.640 6.640 7.617 -0.977 RESID 19 (Y): N 115.660 115.660 121.245 -5.585 RESID 19 (Y): HA 4.120 4.120 4.112 0.008 RESID 19 (Y): C 177.170 177.170 177.557 -0.387 RESID 19 (Y): CA 61.370 61.370 62.020 -0.650 RESID 19 (Y): CB 42.110 42.110 38.697 3.413 RESID 19 (Y): H 7.680 7.680 9.170 -1.490 RESID 20 (V): N 116.740 116.740 119.053 -2.313 RESID 20 (V): HA 3.030 3.030 3.533 -0.503 RESID 20 (V): C 176.410 176.410 177.851 -1.441 RESID 20 (V): CA 68.360 68.360 67.249 1.111 RESID 20 (V): CB 32.210 32.210 31.959 0.251 RESID 20 (V): H 7.450 7.450 7.824 -0.374 RESID 21 (Y): N 118.550 118.550 120.413 -1.863 RESID 21 (Y): HA 3.560 3.560 4.357 -0.797 RESID 21 (Y): C 176.490 176.490 177.127 -0.637 RESID 21 (Y): CA 63.990 63.990 60.949 3.041 RESID 21 (Y): CB 38.970 38.970 38.614 0.356 RESID 21 (Y): H 8.370 8.370 7.555 0.815 RESID 22 (D): N 115.760 115.760 119.658 -3.898 RESID 22 (D): HA 4.260 4.260 4.128 0.132 RESID 22 (D): C 169.690 169.690 178.200 -8.510 RESID 22 (D): CA 58.010 58.010 56.517 1.493 RESID 22 (D): CB 41.770 41.770 40.720 1.050 RESID 22 (D): H 6.880 6.880 7.801 -0.921 RESID 23 (K): N 121.790 121.790 117.262 4.528 RESID 23 (K): HA 3.610 3.610 3.713 -0.103 RESID 23 (K): C 178.360 178.360 178.086 0.274 RESID 23 (K): CA 57.990 57.990 57.787 0.203 RESID 23 (K): CB 31.350 31.350 31.509 -0.159 RESID 23 (K): H 7.820 7.820 7.688 0.132 RESID 24 (V): N 108.790 108.790 111.663 -2.873 RESID 24 (V): HA 4.390 4.390 4.185 0.205 RESID 24 (V): C 176.840 176.840 176.288 0.552 RESID 24 (V): CA 61.430 61.430 62.593 -1.163 RESID 24 (V): CB 31.690 31.690 31.917 -0.227 RESID 24 (V): H 7.590 7.590 7.298 0.292 RESID 25 (G): N 110.620 110.620 107.543 3.077 RESID 25 (G): C 175.510 175.510 174.832 0.678 RESID 25 (G): CA 47.110 47.110 44.443 2.667 RESID 25 (G): H 7.680 7.680 6.979 0.701 RESID 26 (G): N 122.410 122.410 105.714 16.696 RESID 26 (G): C 174.470 174.470 173.270 1.200 RESID 26 (G): CA 46.440 46.440 45.219 1.221 RESID 26 (G): H 7.870 7.870 7.556 0.314 RESID 27 (E): N 116.720 116.720 118.695 -1.975 RESID 27 (E): HA 4.150 4.150 4.261 -0.111 RESID 27 (E): C 175.810 175.810 175.275 0.535 RESID 27 (E): CA 58.110 58.110 56.178 1.932 RESID 27 (E): CB 30.500 30.500 31.188 -0.688 RESID 27 (E): H 6.650 6.650 8.051 -1.401 RESID 28 (I): N 125.210 125.210 115.586 9.624 RESID 28 (I): HA 4.040 4.040 4.471 -0.431 RESID 28 (I): CA 60.160 60.160 60.063 0.097 RESID 28 (I): CB 40.940 40.940 39.610 1.330 RESID 28 (I): H 6.330 6.330 7.562 -1.232 RESID 29 (G): C 174.050 174.050 175.066 -1.016 RESID 29 (G): CA 46.190 46.190 45.892 0.298 RESID 30 (S): N 115.530 115.530 114.750 0.780 RESID 30 (S): HA 4.140 4.140 2.894 1.246 RESID 30 (S): C 174.000 174.000 174.258 -0.258 RESID 30 (S): CA 60.180 60.180 60.348 -0.168 RESID 30 (S): CB 65.150 65.150 60.577 4.573 RESID 30 (S): H 8.540 8.540 6.480 2.060 RESID 31 (T): N 124.440 124.440 112.635 11.805 RESID 31 (T): HA 4.460 4.460 4.358 0.102 RESID 31 (T): C 175.390 175.390 174.988 0.402 RESID 31 (T): CA 61.350 61.350 61.714 -0.364 RESID 31 (T): CB 69.190 69.190 68.894 0.296 RESID 31 (T): H 7.070 7.070 7.636 -0.566 RESID 32 (W): N 121.120 121.120 120.315 0.805 RESID 32 (W): HA 4.470 4.470 4.405 0.065 RESID 32 (W): C 175.720 175.720 176.848 -1.128 RESID 32 (W): CA 57.500 57.500 54.643 2.857 RESID 32 (W): CB 28.670 28.670 27.830 0.840 RESID 32 (W): H 7.750 7.750 6.804 0.946 RESID 33 (G): N 125.330 125.330 110.506 14.824 RESID 33 (G): C 175.520 175.520 173.722 1.798 RESID 33 (G): CA 46.390 46.390 45.537 0.853 RESID 33 (G): H 8.580 8.580 7.774 0.806 RESID 34 (N): N 118.870 118.870 116.871 1.999 RESID 34 (N): HA 4.720 4.720 4.409 0.311 RESID 34 (N): C 175.710 175.710 175.668 0.042 RESID 34 (N): CA 54.630 54.630 55.209 -0.579 RESID 34 (N): CB 40.050 40.050 38.483 1.567 RESID 34 (N): H 8.780 8.780 8.320 0.460 RESID 35 (A): N 121.960 121.960 123.226 -1.266 RESID 35 (A): HA 2.920 2.920 3.679 -0.759 RESID 35 (A): C 169.710 169.710 178.789 -9.079 RESID 35 (A): CA 55.950 55.950 55.085 0.865 RESID 35 (A): CB 20.460 20.460 18.707 1.753 RESID 35 (A): H 8.750 8.750 8.595 0.155 RESID 36 (N): N 114.940 114.940 114.926 0.014 RESID 36 (N): HA 4.170 4.170 4.673 -0.503 RESID 36 (N): C 175.200 175.200 175.333 -0.133 RESID 36 (N): CA 55.930 55.930 53.553 2.377 RESID 36 (N): CB 36.690 36.690 38.284 -1.594 RESID 36 (N): H 8.410 8.410 8.424 -0.014 RESID 37 (N): N 120.180 120.180 117.570 2.610 RESID 37 (N): HA 5.060 5.060 4.970 0.090 RESID 37 (N): C 176.530 176.530 176.083 0.447 RESID 37 (N): CA 54.250 54.250 52.395 1.855 RESID 37 (N): CB 41.720 41.720 39.392 2.328 RESID 37 (N): H 8.850 8.850 7.735 1.115 RESID 38 (W): N 118.410 118.410 123.510 -5.100 RESID 38 (W): HA 4.190 4.190 4.308 -0.118 RESID 38 (W): C 177.390 177.390 178.066 -0.676 RESID 38 (W): CA 63.450 63.450 63.078 0.372 RESID 38 (W): CB 29.680 29.680 28.976 0.704 RESID 38 (W): H 8.240 8.240 7.840 0.400 RESID 39 (A): N 118.400 118.400 120.557 -2.157 RESID 39 (A): HA 3.770 3.770 3.966 -0.197 RESID 39 (A): C 178.580 178.580 179.449 -0.869 RESID 39 (A): CA 56.760 56.760 55.714 1.046 RESID 39 (A): CB 18.020 18.020 17.416 0.604 RESID 39 (A): H 7.150 7.150 8.870 -1.720 RESID 40 (A): N 121.830 121.830 121.522 0.308 RESID 40 (A): HA 3.990 3.990 3.995 -0.005 RESID 40 (A): C 171.320 171.320 179.410 -8.090 RESID 40 (A): CA 55.610 55.610 54.705 0.905 RESID 40 (A): CB 18.840 18.840 18.249 0.591 RESID 40 (A): H 8.060 8.060 7.974 0.086 RESID 41 (A): N 122.200 122.200 120.177 2.023 RESID 41 (A): HA 3.630 3.630 3.944 -0.314 RESID 41 (A): C 170.110 170.110 179.266 -9.156 RESID 41 (A): CA 55.240 55.240 54.683 0.557 RESID 41 (A): CB 18.020 18.020 18.677 -0.657 RESID 41 (A): H 8.250 8.250 8.079 0.171 RESID 42 (A): N 119.600 119.600 121.401 -1.801 RESID 42 (A): HA 3.270 3.270 3.237 0.033 RESID 42 (A): C 170.160 170.160 179.436 -9.276 RESID 42 (A): CA 55.480 55.480 54.439 1.041 RESID 42 (A): CB 19.890 19.890 18.381 1.509 RESID 42 (A): H 7.710 7.710 8.480 -0.770 RESID 43 (Q): N 118.750 118.750 117.435 1.315 RESID 43 (Q): HA 4.340 4.340 3.985 0.355 RESID 43 (Q): C 170.980 170.980 178.648 -7.668 RESID 43 (Q): CA 60.200 60.200 58.031 2.169 RESID 43 (Q): CB 29.710 29.710 28.923 0.787 RESID 43 (Q): H 7.880 7.880 8.168 -0.288 RESID 44 (G): N 125.760 125.760 105.494 20.266 RESID 44 (G): C 174.300 174.300 174.544 -0.244 RESID 44 (G): CA 47.660 47.660 45.643 2.017 RESID 44 (G): H 8.010 8.010 7.612 0.398 RESID 45 (A): N 121.480 121.480 122.641 -1.161 RESID 45 (A): HA 4.620 4.620 4.343 0.277 RESID 45 (A): C 177.190 177.190 177.038 0.152 RESID 45 (A): CA 52.680 52.680 51.757 0.923 RESID 45 (A): CB 20.560 20.560 18.939 1.621 RESID 45 (A): H 7.540 7.540 7.177 0.363 RESID 46 (G): N 123.690 123.690 105.714 17.976 RESID 46 (G): C 174.980 174.980 173.590 1.390 RESID 46 (G): CA 46.540 46.540 44.710 1.830 RESID 46 (G): H 7.680 7.680 7.176 0.504 RESID 47 (F): N 119.960 119.960 119.379 0.581 RESID 47 (F): HA 4.620 4.620 4.689 -0.069 RESID 47 (F): C 176.120 176.120 175.053 1.067 RESID 47 (F): CA 59.000 59.000 53.962 5.038 RESID 47 (F): CB 40.350 40.350 40.600 -0.250 RESID 47 (F): H 8.280 8.280 7.615 0.665 RESID 48 (T): N 120.680 120.680 119.415 1.265 RESID 48 (T): HA 4.190 4.190 4.527 -0.337 RESID 48 (T): C 173.000 173.000 172.822 0.178 RESID 48 (T): CA 65.150 65.150 61.860 3.290 RESID 48 (T): CB 70.530 70.530 69.096 1.434 RESID 48 (T): H 9.260 9.260 8.940 0.320 RESID 49 (V): N 111.320 111.320 124.136 -12.816 RESID 49 (V): HA 5.380 5.380 5.116 0.264 RESID 49 (V): C 175.570 175.570 175.127 0.443 RESID 49 (V): CA 61.510 61.510 59.783 1.727 RESID 49 (V): CB 34.960 34.960 34.085 0.875 RESID 49 (V): H 8.560 8.560 8.519 0.041 RESID 50 (N): N 125.000 125.000 126.099 -1.099 RESID 50 (N): HA 4.800 4.800 5.072 -0.272 RESID 50 (N): C 174.270 174.270 174.287 -0.017 RESID 50 (N): CA 53.430 53.430 52.877 0.553 RESID 50 (N): CB 39.100 39.100 39.194 -0.094 RESID 50 (N): H 9.010 9.010 9.075 -0.065 RESID 51 (H): N 114.650 114.650 116.160 -1.510 RESID 51 (H): HA 5.760 5.760 4.386 1.374 RESID 51 (H): C 174.060 174.060 173.025 1.035 RESID 51 (H): CA 56.360 56.360 56.648 -0.288 RESID 51 (H): CB 29.980 29.980 27.082 2.898 RESID 51 (H): H 8.550 8.550 8.486 0.064 RESID 52 (T): N 119.910 119.910 115.760 4.150 RESID 52 (T): HA 4.600 4.600 4.518 0.082 RESID 52 (T): CA 60.140 60.140 59.066 1.074 RESID 52 (T): CB 71.890 71.890 70.906 0.984 RESID 52 (T): H 8.500 8.500 7.611 0.889 RESID 53 (P): HA 2.920 2.920 4.214 -1.294 RESID 53 (P): C 175.410 175.410 175.324 0.086 RESID 53 (P): CA 62.460 62.460 62.905 -0.445 RESID 53 (P): CB 33.410 33.410 32.217 1.193 RESID 54 (S): N 108.990 108.990 116.626 -7.636 RESID 54 (S): HA 4.300 4.300 4.443 -0.143 RESID 54 (S): C 172.380 172.380 172.809 -0.429 RESID 54 (S): CA 58.270 58.270 57.122 1.148 RESID 54 (S): CB 66.620 66.620 64.242 2.378 RESID 54 (S): H 6.000 6.000 7.807 -1.807 RESID 55 (K): N 124.470 124.470 125.033 -0.563 RESID 55 (K): HA 3.500 3.500 3.783 -0.283 RESID 55 (K): C 177.150 177.150 177.638 -0.488 RESID 55 (K): CA 59.850 59.850 57.805 2.045 RESID 55 (K): CB 33.010 33.010 32.174 0.836 RESID 55 (K): H 8.860 8.860 8.670 0.190 RESID 56 (G): N 116.710 116.710 114.263 2.447 RESID 56 (G): C 173.430 173.430 173.145 0.285 RESID 56 (G): CA 45.600 45.600 45.135 0.465 RESID 56 (G): H 8.950 8.950 8.472 0.478 RESID 57 (A): N 118.940 118.940 120.799 -1.859 RESID 57 (A): HA 4.630 4.630 4.849 -0.219 RESID 57 (A): C 174.570 174.570 174.789 -0.219 RESID 57 (A): CA 51.840 51.840 50.598 1.242 RESID 57 (A): CB 20.960 20.960 21.928 -0.968 RESID 57 (A): H 7.420 7.420 7.465 -0.045 RESID 58 (I): N 117.340 117.340 117.155 0.185 RESID 58 (I): HA 4.720 4.720 4.446 0.274 RESID 58 (I): C 176.920 176.920 174.143 2.777 RESID 58 (I): CA 60.910 60.910 60.545 0.365 RESID 58 (I): CB 41.820 41.820 42.010 -0.190 RESID 58 (I): H 8.350 8.350 8.403 -0.053 RESID 59 (L): N 112.330 112.330 125.438 -13.108 RESID 59 (L): HA 4.220 4.220 4.715 -0.495 RESID 59 (L): C 174.530 174.530 175.066 -0.536 RESID 59 (L): CA 56.430 56.430 54.366 2.064 RESID 59 (L): CB 44.160 44.160 43.924 0.236 RESID 59 (L): H 8.430 8.430 8.811 -0.381 RESID 60 (Q): N 111.170 111.170 124.195 -13.025 RESID 60 (Q): HA 4.970 4.970 5.203 -0.233 RESID 60 (Q): C 172.980 172.980 174.132 -1.152 RESID 60 (Q): CA 56.720 56.720 54.133 2.587 RESID 60 (Q): CB 30.950 30.950 33.086 -2.136 RESID 60 (Q): H 9.490 9.490 8.273 1.217 RESID 61 (S): N 118.550 118.550 117.943 0.607 RESID 61 (S): HA 4.940 4.940 4.850 0.090 RESID 61 (S): C 174.370 174.370 172.971 1.399 RESID 61 (S): CA 56.570 56.570 56.868 -0.298 RESID 61 (S): CB 67.130 67.130 64.479 2.651 RESID 61 (S): H 8.800 8.800 8.545 0.255 RESID 62 (S): N 120.910 120.910 118.253 2.657 RESID 62 (S): HA 4.540 4.540 4.788 -0.248 RESID 62 (S): C 173.560 173.560 174.760 -1.200 RESID 62 (S): CA 59.270 59.270 58.262 1.008 RESID 62 (S): CB 64.390 64.390 63.773 0.617 RESID 62 (S): H 8.900 8.900 8.849 0.051 RESID 63 (E): N 121.810 121.810 120.742 1.068 RESID 63 (E): HA 4.220 4.220 4.364 -0.144 RESID 63 (E): C 176.030 176.030 176.147 -0.117 RESID 63 (E): CA 57.840 57.840 56.965 0.875 RESID 63 (E): CB 32.170 32.170 30.090 2.080 RESID 63 (E): H 8.040 8.040 7.845 0.195 RESID 64 (G): N 125.900 125.900 107.309 18.591 RESID 64 (G): CA 45.490 45.490 43.077 2.413 RESID 64 (G): H 8.200 8.200 7.608 0.592 RESID 65 (P): HA 4.040 4.040 4.222 -0.182 RESID 65 (P): C 177.870 177.870 176.328 1.542 RESID 65 (P): CA 65.610 65.610 64.686 0.924 RESID 65 (P): CB 32.160 32.160 31.932 0.228 RESID 66 (F): N 112.970 112.970 116.074 -3.104 RESID 66 (F): HA 4.920 4.920 4.714 0.206 RESID 66 (F): C 176.190 176.190 175.945 0.245 RESID 66 (F): CA 57.420 57.420 57.657 -0.237 RESID 66 (F): CB 42.360 42.360 39.856 2.504 RESID 66 (F): H 8.490 8.490 8.244 0.246 RESID 67 (G): N 124.370 124.370 108.030 16.340 RESID 67 (G): C 172.480 172.480 172.363 0.117 RESID 67 (G): CA 46.860 46.860 44.929 1.931 RESID 67 (G): H 6.940 6.940 7.708 -0.768 RESID 68 (H): N 117.820 117.820 120.268 -2.448 RESID 68 (H): HA 5.020 5.020 4.942 0.078 RESID 68 (H): C 173.790 173.790 172.438 1.352 RESID 68 (H): CA 58.230 58.230 54.803 3.426 RESID 68 (H): CB 36.120 36.120 31.900 4.220 RESID 68 (H): H 8.590 8.590 8.257 0.333 RESID 69 (V): N 116.830 116.830 123.234 -6.404 RESID 69 (V): HA 5.320 5.320 5.026 0.294 RESID 69 (V): C 173.060 173.060 173.261 -0.201 RESID 69 (V): CA 58.940 58.940 58.934 0.007 RESID 69 (V): CB 37.700 37.700 33.048 4.652 RESID 69 (V): H 6.040 6.040 7.998 -1.958 RESID 70 (A): N 120.820 120.820 127.558 -6.738 RESID 70 (A): HA 4.510 4.510 4.659 -0.149 RESID 70 (A): C 173.870 173.870 175.247 -1.377 RESID 70 (A): CA 51.560 51.560 50.749 0.811 RESID 70 (A): CB 26.390 26.390 22.177 4.213 RESID 70 (A): H 8.890 8.890 8.158 0.732 RESID 71 (Y): N 121.640 121.640 126.413 -4.773 RESID 71 (Y): HA 4.890 4.890 4.414 0.476 RESID 71 (Y): C 174.620 174.620 174.183 0.437 RESID 71 (Y): CA 58.140 58.140 58.424 -0.284 RESID 71 (Y): CB 42.850 42.850 39.670 3.180 RESID 71 (Y): H 9.310 9.310 8.303 1.007 RESID 72 (V): N 126.010 126.010 127.421 -1.411 RESID 72 (V): HA 3.880 3.880 3.837 0.043 RESID 72 (V): C 174.250 174.250 175.506 -1.256 RESID 72 (V): CA 64.970 64.970 62.247 2.723 RESID 72 (V): CB 31.470 31.470 30.631 0.839 RESID 72 (V): H 8.230 8.230 8.551 -0.321 RESID 73 (E): N 112.690 112.690 128.248 -15.558 RESID 73 (E): HA 4.250 4.250 4.288 -0.038 RESID 73 (E): C 178.020 178.020 176.567 1.453 RESID 73 (E): CA 58.400 58.400 57.611 0.789 RESID 73 (E): CB 31.050 31.050 30.704 0.346 RESID 73 (E): H 8.820 8.820 8.444 0.376 RESID 74 (S): N 125.880 125.880 110.768 15.112 RESID 74 (S): HA 4.330 4.330 4.514 -0.184 RESID 74 (S): C 172.030 172.030 171.770 0.260 RESID 74 (S): CA 59.220 59.220 57.898 1.322 RESID 74 (S): CB 65.620 65.620 65.039 0.581 RESID 74 (S): H 7.900 7.900 7.760 0.140 RESID 75 (V): N 122.760 122.760 123.001 -0.241 RESID 75 (V): HA 4.320 4.320 4.189 0.131 RESID 75 (V): C 176.270 176.270 174.616 1.654 RESID 75 (V): CA 63.380 63.380 60.311 3.069 RESID 75 (V): CB 32.750 32.750 33.771 -1.021 RESID 75 (V): H 8.400 8.400 8.488 -0.088 RESID 76 (N): N 125.270 125.270 126.319 -1.049 RESID 76 (N): HA 4.790 4.790 4.837 -0.047 RESID 76 (N): CA 54.260 54.260 52.824 1.436 RESID 76 (N): CB 39.960 39.960 39.140 0.820 RESID 76 (N): H 9.080 9.080 8.905 0.175 RESID 77 (S): HA 4.130 4.130 4.233 -0.103 RESID 77 (S): C 174.410 174.410 174.995 -0.585 RESID 77 (S): CA 62.670 62.670 60.817 1.853 RESID 77 (S): CB 63.600 63.600 62.925 0.675 RESID 78 (D): N 118.590 118.590 117.932 0.658 RESID 78 (D): HA 4.580 4.580 4.558 0.022 RESID 78 (D): C 176.790 176.790 177.298 -0.508 RESID 78 (D): CA 53.960 53.960 53.890 0.070 RESID 78 (D): CB 40.880 40.880 40.695 0.185 RESID 78 (D): H 7.980 7.980 7.885 0.095 RESID 79 (G): N 109.220 109.220 107.095 2.125 RESID 79 (G): C 173.470 173.470 174.079 -0.609 RESID 79 (G): CA 46.050 46.050 44.714 1.336 RESID 79 (G): H 8.180 8.180 7.850 0.330 RESID 80 (S): N 114.200 114.200 119.170 -4.970 RESID 80 (S): HA 4.350 4.350 4.832 -0.482 RESID 80 (S): C 172.630 172.630 174.457 -1.827 RESID 80 (S): CA 59.580 59.580 58.792 0.788 RESID 80 (S): CB 65.710 65.710 64.693 1.017 RESID 80 (S): H 7.930 7.930 8.254 -0.324 RESID 81 (V): N 118.060 118.060 116.918 1.142 RESID 81 (V): HA 4.690 4.690 4.526 0.164 RESID 81 (V): C 175.220 175.220 175.349 -0.129 RESID 81 (V): CA 61.980 61.980 60.366 1.614 RESID 81 (V): CB 36.810 36.810 33.450 3.360 RESID 81 (V): H 8.820 8.820 8.906 -0.086 RESID 82 (T): N 125.170 125.170 123.070 2.100 RESID 82 (T): HA 5.190 5.190 5.087 0.103 RESID 82 (T): C 174.150 174.150 174.026 0.124 RESID 82 (T): CA 63.440 63.440 62.305 1.135 RESID 82 (T): CB 70.520 70.520 69.395 1.125 RESID 82 (T): H 9.020 9.020 8.752 0.268 RESID 83 (I): N 120.970 120.970 122.962 -1.992 RESID 83 (I): HA 5.640 5.640 5.009 0.631 RESID 83 (I): C 175.030 175.030 173.757 1.273 RESID 83 (I): CA 59.440 59.440 58.614 0.826 RESID 83 (I): CB 42.170 42.170 41.696 0.474 RESID 83 (I): H 9.280 9.280 8.419 0.861 RESID 84 (S): N 115.430 115.430 116.876 -1.446 RESID 84 (S): HA 5.590 5.590 5.330 0.260 RESID 84 (S): C 173.130 173.130 173.464 -0.334 RESID 84 (S): CA 58.050 58.050 57.266 0.784 RESID 84 (S): CB 67.140 67.140 65.169 1.970 RESID 84 (S): H 9.600 9.600 9.107 0.493 RESID 85 (E): N 117.660 117.660 124.717 -7.057 RESID 85 (E): HA 5.180 5.180 4.947 0.233 RESID 85 (E): C 171.780 171.780 174.797 -3.017 RESID 85 (E): CA 54.880 54.880 54.614 0.266 RESID 85 (E): CB 33.540 33.540 31.646 1.894 RESID 85 (E): H 8.800 8.800 8.966 -0.166 RESID 86 (M): N 118.950 118.950 128.296 -9.346 RESID 86 (M): HA 5.250 5.250 4.340 0.910 RESID 86 (M): C 175.010 175.010 176.200 -1.190 RESID 86 (M): CA 53.880 53.880 56.561 -2.681 RESID 86 (M): CB 38.240 38.240 32.168 6.072 RESID 86 (M): H 8.490 8.490 8.898 -0.408 RESID 87 (N): N 116.670 116.670 126.496 -9.826 RESID 87 (N): HA 4.190 4.190 4.334 -0.144 RESID 87 (N): C 174.810 174.810 175.684 -0.874 RESID 87 (N): CA 54.520 54.520 56.628 -2.108 RESID 87 (N): CB 39.330 39.330 37.453 1.877 RESID 87 (N): H 8.250 8.250 9.394 -1.144 RESID 88 (Y): N 119.600 119.600 117.358 2.242 RESID 88 (Y): HA 4.290 4.290 4.012 0.278 RESID 88 (Y): C 175.620 175.620 174.281 1.339 RESID 88 (Y): CA 60.720 60.720 61.171 -0.451 RESID 88 (Y): CB 41.430 41.430 37.706 3.724 RESID 88 (Y): H 8.940 8.940 8.568 0.372 RESID 89 (S): N 113.120 113.120 115.816 -2.696 RESID 89 (S): HA 4.320 4.320 4.473 -0.153 RESID 89 (S): C 174.860 174.860 173.134 1.726 RESID 89 (S): CA 58.690 58.690 57.852 0.838 RESID 89 (S): CB 65.140 65.140 63.725 1.415 RESID 89 (S): H 8.060 8.060 7.928 0.132 RESID 90 (G): N 110.450 110.450 111.719 -1.269 RESID 90 (G): C 174.680 174.680 173.523 1.157 RESID 90 (G): CA 45.950 45.950 45.998 -0.048 RESID 90 (G): H 8.180 8.180 7.774 0.406 RESID 91 (G): N 108.710 108.710 112.056 -3.346 RESID 91 (G): CA 45.880 45.880 43.000 2.880 RESID 91 (G): H 8.330 8.330 8.335 -0.005 RESID 92 (P): HA 4.040 4.040 4.255 -0.215 RESID 92 (P): C 177.930 177.930 176.367 1.563 RESID 92 (P): CA 64.710 64.710 63.635 1.075 RESID 92 (P): CB 32.690 32.690 31.511 1.179 RESID 93 (F): N 113.220 113.220 119.105 -5.885 RESID 93 (F): HA 4.480 4.480 4.022 0.458 RESID 93 (F): C 174.490 174.490 175.412 -0.922 RESID 93 (F): CA 62.890 62.890 59.370 3.520 RESID 93 (F): CB 37.410 37.410 37.444 -0.034 RESID 93 (F): H 8.350 8.350 8.099 0.251 RESID 94 (S): N 115.680 115.680 118.082 -2.402 RESID 94 (S): HA 4.620 4.620 4.439 0.181 RESID 94 (S): C 174.290 174.290 174.980 -0.690 RESID 94 (S): CA 59.150 59.150 58.896 0.254 RESID 94 (S): CB 64.690 64.690 62.556 2.134 RESID 94 (S): H 7.980 7.980 7.887 0.093 RESID 95 (V): N 112.520 112.520 127.671 -15.151 RESID 95 (V): HA 4.830 4.830 3.924 0.906 RESID 95 (V): C 175.770 175.770 174.491 1.279 RESID 95 (V): CA 62.520 62.520 62.043 0.477 RESID 95 (V): CB 34.010 34.010 30.785 3.225 RESID 95 (V): H 8.840 8.840 8.006 0.834 RESID 96 (S): N 122.260 122.260 123.794 -1.534 RESID 96 (S): HA 4.810 4.810 4.525 0.285 RESID 96 (S): C 172.250 172.250 173.938 -1.688 RESID 96 (S): CA 58.080 58.080 57.986 0.094 RESID 96 (S): CB 66.590 66.590 63.451 3.139 RESID 96 (S): H 9.190 9.190 9.119 0.071 RESID 97 (S): N 112.810 112.810 123.812 -11.002 RESID 97 (S): HA 5.620 5.620 5.217 0.403 RESID 97 (S): C 174.130 174.130 174.136 -0.006 RESID 97 (S): CA 57.260 57.260 58.027 -0.767 RESID 97 (S): CB 66.740 66.740 64.053 2.687 RESID 97 (S): H 8.290 8.290 8.732 -0.442 RESID 98 (R): N 122.640 122.640 125.572 -2.932 RESID 98 (R): HA 4.650 4.650 4.762 -0.112 RESID 98 (R): C 174.030 174.030 174.800 -0.770 RESID 98 (R): CA 56.640 56.640 54.414 2.226 RESID 98 (R): CB 36.240 36.240 33.415 2.825 RESID 98 (R): H 8.380 8.380 8.026 0.354 RESID 99 (T): N 118.220 118.220 117.384 0.836 RESID 99 (T): HA 5.280 5.280 5.307 -0.027 RESID 99 (T): C 173.930 173.930 173.898 0.032 RESID 99 (T): CA 62.820 62.820 61.697 1.123 RESID 99 (T): CB 71.360 71.360 69.713 1.647 RESID 99 (T): H 8.650 8.650 8.404 0.246 RESID 100 (I): N 112.130 112.130 128.074 -15.944 RESID 100 (I): HA 4.290 4.290 4.327 -0.037 RESID 100 (I): C 175.190 175.190 175.466 -0.276 RESID 100 (I): CA 60.340 60.340 60.105 0.235 RESID 100 (I): CB 40.390 40.390 39.035 1.355 RESID 100 (I): H 9.560 9.560 8.948 0.612 RESID 101 (S): N 121.940 121.940 122.791 -0.851 RESID 101 (S): HA 4.120 4.120 4.446 -0.326 RESID 101 (S): C 174.230 174.230 176.152 -1.922 RESID 101 (S): CA 59.450 59.450 57.221 2.229 RESID 101 (S): CB 65.410 65.410 64.533 0.877 RESID 101 (S): H 8.860 8.860 8.782 0.078 RESID 102 (A): N 123.870 123.870 130.719 -6.849 RESID 102 (A): HA 3.910 3.910 4.005 -0.095 RESID 102 (A): C 170.440 170.440 179.538 -9.098 RESID 102 (A): CA 56.360 56.360 54.837 1.523 RESID 102 (A): CB 19.430 19.430 18.305 1.125 RESID 102 (A): H 8.860 8.860 8.899 -0.039 RESID 103 (S): N 109.980 109.980 113.879 -3.899 RESID 103 (S): HA 4.200 4.200 4.160 0.040 RESID 103 (S): C 176.050 176.050 176.718 -0.668 RESID 103 (S): CA 61.680 61.680 61.590 0.090 RESID 103 (S): CB 63.640 63.640 62.962 0.678 RESID 103 (S): H 8.180 8.180 7.845 0.335 RESID 104 (E): N 121.250 121.250 120.236 1.014 RESID 104 (E): HA 4.260 4.260 4.171 0.089 RESID 104 (E): C 178.240 178.240 178.208 0.032 RESID 104 (E): CA 57.960 57.960 58.092 -0.132 RESID 104 (E): CB 32.210 32.210 29.492 2.718 RESID 104 (E): H 7.560 7.560 7.736 -0.176 RESID 105 (A): N 121.520 121.520 122.150 -0.630 RESID 105 (A): HA 4.060 4.060 4.414 -0.354 RESID 105 (A): C 170.230 170.230 179.480 -9.250 RESID 105 (A): CA 57.080 57.080 54.712 2.368 RESID 105 (A): CB 19.320 19.320 18.246 1.074 RESID 105 (A): H 8.280 8.280 8.200 0.080 RESID 106 (G): N 121.950 121.950 105.675 16.275 RESID 106 (G): C 174.110 174.110 175.326 -1.216 RESID 106 (G): CA 46.780 46.780 46.205 0.575 RESID 106 (G): H 8.360 8.360 8.155 0.205 RESID 107 (N): N 117.130 117.130 119.752 -2.622 RESID 107 (N): HA 4.480 4.480 4.477 0.003 RESID 107 (N): C 175.110 175.110 175.524 -0.414 RESID 107 (N): CA 54.220 54.220 54.464 -0.243 RESID 107 (N): CB 38.890 38.890 39.034 -0.144 RESID 107 (N): H 7.830 7.830 7.459 0.371 RESID 108 (Y): N 117.300 117.300 118.461 -1.161 RESID 108 (Y): HA 4.620 4.620 4.699 -0.079 RESID 108 (Y): C 174.810 174.810 175.982 -1.172 RESID 108 (Y): CA 58.700 58.700 59.130 -0.430 RESID 108 (Y): CB 41.260 41.260 38.245 3.015 RESID 108 (Y): H 7.020 7.020 7.244 -0.224 RESID 109 (N): N 117.260 117.260 120.539 -3.279 RESID 109 (N): HA 5.020 5.020 5.014 0.006 RESID 109 (N): C 173.590 173.590 173.928 -0.338 RESID 109 (N): CA 53.140 53.140 53.075 0.064 RESID 109 (N): CB 41.590 41.590 40.797 0.793 RESID 109 (N): H 7.910 7.910 8.698 -0.788 RESID 110 (Y): N 117.410 117.410 113.385 4.025 RESID 110 (Y): HA 5.300 5.300 5.357 -0.057 RESID 110 (Y): C 174.450 174.450 173.873 0.577 RESID 110 (Y): CA 57.740 57.740 55.989 1.751 RESID 110 (Y): CB 41.580 41.580 40.908 0.672 RESID 110 (Y): H 9.340 9.340 8.773 0.567 RESID 111 (I): N 123.080 123.080 120.686 2.394 RESID 111 (I): HA 4.360 4.360 4.633 -0.273 RESID 111 (I): C 175.250 175.250 174.327 0.923 RESID 111 (I): CA 61.530 61.530 59.978 1.552 RESID 111 (I): CB 40.560 40.560 38.663 1.897 RESID 111 (I): H 9.320 9.320 8.652 0.668 RESID 112 (H): N 109.020 109.020 123.029 -14.009 RESID 112 (H): HA 4.560 4.560 4.830 -0.270 RESID 112 (H): C 173.980 173.980 174.698 -0.718 RESID 112 (H): CA 57.550 57.550 53.473 4.077 RESID 112 (H): CB 31.350 31.350 32.380 -1.030 RESID 112 (H): H 8.710 8.710 7.884 0.826 N HA C CA CB H RESID 4 (I): -0.373 -0.353 0.357 2.301 3.892 0.095 RESID 5 (S): -0.353 ----- -0.363 1.943 2.551 -0.166 RESID 6 (H): ----- 0.416 ----- -1.836 2.659 ----- RESID 7 (S): 1.189 -0.267 1.032 1.407 -0.775 -0.023 RESID 8 (G): -0.685 ----- 1.477 0.539 ----- -0.016 RESID 9 (N): 1.237 -1.454 -0.231 1.110 -0.725 0.222 RESID 10 (L): 3.875 -0.085 0.649 -0.499 -0.232 -1.537 RESID 11 (Y): 2.929 -0.059 -2.550 1.411 -1.574 -0.142 RESID 12 (T): 2.409 -0.285 0.086 0.866 1.153 0.501 RESID 13 (A): -10.096 0.683 ----- 2.337 ----- 0.727 RESID 14 (G): 1.539 ----- -0.566 -0.525 ----- -1.660 RESID 15 (Q): -1.623 -0.227 -0.640 1.282 0.171 -0.690 RESID 16 (C): -0.563 0.172 0.057 -0.846 0.346 0.168 RESID 17 (T): 3.904 -1.127 -0.570 -0.038 0.632 -0.836 RESID 18 (W): 1.424 -0.373 0.700 1.630 0.040 -0.977 RESID 19 (Y): -5.585 0.008 -0.387 -0.650 3.413 -1.490 RESID 20 (V): -2.313 -0.503 -1.441 1.111 0.251 -0.374 RESID 21 (Y): -1.863 -0.797 -0.637 3.041 0.356 0.815 RESID 22 (D): -3.898 0.132 -8.510 1.493 1.050 -0.921 RESID 23 (K): 4.528 -0.103 0.274 0.203 -0.159 0.132 RESID 24 (V): -2.873 0.205 0.552 -1.163 -0.227 0.292 RESID 25 (G): 3.077 ----- 0.678 2.667 ----- 0.701 RESID 26 (G): 16.696 ----- 1.200 1.221 ----- 0.314 RESID 27 (E): -1.975 -0.111 0.535 1.932 -0.688 -1.401 RESID 28 (I): 9.624 -0.431 ----- 0.097 1.330 -1.232 RESID 29 (G): ----- ----- -1.016 0.298 ----- ----- RESID 30 (S): 0.780 1.246 -0.258 -0.168 4.573 2.060 RESID 31 (T): 11.805 0.102 0.402 -0.364 0.296 -0.566 RESID 32 (W): 0.805 0.065 -1.128 2.857 0.840 0.946 RESID 33 (G): 14.824 ----- 1.798 0.853 ----- 0.806 RESID 34 (N): 1.999 0.311 0.042 -0.579 1.567 0.460 RESID 35 (A): -1.266 -0.759 -9.079 0.865 1.753 0.155 RESID 36 (N): 0.014 -0.503 -0.133 2.377 -1.594 -0.014 RESID 37 (N): 2.610 0.090 0.447 1.855 2.328 1.115 RESID 38 (W): -5.100 -0.118 -0.676 0.372 0.704 0.400 RESID 39 (A): -2.157 -0.197 -0.869 1.046 0.604 -1.720 RESID 40 (A): 0.308 -0.005 -8.090 0.905 0.591 0.086 RESID 41 (A): 2.023 -0.314 -9.156 0.557 -0.657 0.171 RESID 42 (A): -1.801 0.033 -9.276 1.041 1.509 -0.770 RESID 43 (Q): 1.315 0.355 -7.668 2.169 0.787 -0.288 RESID 44 (G): 20.266 ----- -0.244 2.017 ----- 0.398 RESID 45 (A): -1.161 0.277 0.152 0.923 1.621 0.363 RESID 46 (G): 17.976 ----- 1.390 1.830 ----- 0.504 RESID 47 (F): 0.581 -0.069 1.067 5.038 -0.250 0.665 RESID 48 (T): 1.265 -0.337 0.178 3.290 1.434 0.320 RESID 49 (V): -12.816 0.264 0.443 1.727 0.875 0.041 RESID 50 (N): -1.099 -0.272 -0.017 0.553 -0.094 -0.065 RESID 51 (H): -1.510 1.374 1.035 -0.288 2.898 0.064 RESID 52 (T): 4.150 0.082 ----- 1.074 0.984 0.889 RESID 53 (P): ----- -1.294 0.086 -0.445 1.193 ----- RESID 54 (S): -7.636 -0.143 -0.429 1.148 2.378 -1.807 RESID 55 (K): -0.563 -0.283 -0.488 2.045 0.836 0.190 RESID 56 (G): 2.447 ----- 0.285 0.465 ----- 0.478 RESID 57 (A): -1.859 -0.219 -0.219 1.242 -0.968 -0.045 RESID 58 (I): 0.185 0.274 2.777 0.365 -0.190 -0.053 RESID 59 (L): -13.108 -0.495 -0.536 2.064 0.236 -0.381 RESID 60 (Q): -13.025 -0.233 -1.152 2.587 -2.136 1.217 RESID 61 (S): 0.607 0.090 1.399 -0.298 2.651 0.255 RESID 62 (S): 2.657 -0.248 -1.200 1.008 0.617 0.051 RESID 63 (E): 1.068 -0.144 -0.117 0.875 2.080 0.195 RESID 64 (G): 18.591 ----- ----- 2.413 ----- 0.592 RESID 65 (P): ----- -0.182 1.542 0.924 0.228 ----- RESID 66 (F): -3.104 0.206 0.245 -0.237 2.504 0.246 RESID 67 (G): 16.340 ----- 0.117 1.931 ----- -0.768 RESID 68 (H): -2.448 0.078 1.352 3.426 4.220 0.333 RESID 69 (V): -6.404 0.294 -0.201 0.007 4.652 -1.958 RESID 70 (A): -6.738 -0.149 -1.377 0.811 4.213 0.732 RESID 71 (Y): -4.773 0.476 0.437 -0.284 3.180 1.007 RESID 72 (V): -1.411 0.043 -1.256 2.723 0.839 -0.321 RESID 73 (E): -15.558 -0.038 1.453 0.789 0.346 0.376 RESID 74 (S): 15.112 -0.184 0.260 1.322 0.581 0.140 RESID 75 (V): -0.241 0.131 1.654 3.069 -1.021 -0.088 RESID 76 (N): -1.049 -0.047 ----- 1.436 0.820 0.175 RESID 77 (S): ----- -0.103 -0.585 1.853 0.675 ----- RESID 78 (D): 0.658 0.022 -0.508 0.070 0.185 0.095 RESID 79 (G): 2.125 ----- -0.609 1.336 ----- 0.330 RESID 80 (S): -4.970 -0.482 -1.827 0.788 1.017 -0.324 RESID 81 (V): 1.142 0.164 -0.129 1.614 3.360 -0.086 RESID 82 (T): 2.100 0.103 0.124 1.135 1.125 0.268 RESID 83 (I): -1.992 0.631 1.273 0.826 0.474 0.861 RESID 84 (S): -1.446 0.260 -0.334 0.784 1.970 0.493 RESID 85 (E): -7.057 0.233 -3.017 0.266 1.894 -0.166 RESID 86 (M): -9.346 0.910 -1.190 -2.681 6.072 -0.408 RESID 87 (N): -9.826 -0.144 -0.874 -2.108 1.877 -1.144 RESID 88 (Y): 2.242 0.278 1.339 -0.451 3.724 0.372 RESID 89 (S): -2.696 -0.153 1.726 0.838 1.415 0.132 RESID 90 (G): -1.269 ----- 1.157 -0.048 ----- 0.406 RESID 91 (G): -3.346 ----- ----- 2.880 ----- -0.005 RESID 92 (P): ----- -0.215 1.563 1.075 1.179 ----- RESID 93 (F): -5.885 0.458 -0.922 3.520 -0.034 0.251 RESID 94 (S): -2.402 0.181 -0.690 0.254 2.134 0.093 RESID 95 (V): -15.151 0.906 1.279 0.477 3.225 0.834 RESID 96 (S): -1.534 0.285 -1.688 0.094 3.139 0.071 RESID 97 (S): -11.002 0.403 -0.006 -0.767 2.687 -0.442 RESID 98 (R): -2.932 -0.112 -0.770 2.226 2.825 0.354 RESID 99 (T): 0.836 -0.027 0.032 1.123 1.647 0.246 RESID 100 (I): -15.944 -0.037 -0.276 0.235 1.355 0.612 RESID 101 (S): -0.851 -0.326 -1.922 2.229 0.877 0.078 RESID 102 (A): -6.849 -0.095 -9.098 1.523 1.125 -0.039 RESID 103 (S): -3.899 0.040 -0.668 0.090 0.678 0.335 RESID 104 (E): 1.014 0.089 0.032 -0.132 2.718 -0.176 RESID 105 (A): -0.630 -0.354 -9.250 2.368 1.074 0.080 RESID 106 (G): 16.275 ----- -1.216 0.575 ----- 0.205 RESID 107 (N): -2.622 0.003 -0.414 -0.243 -0.144 0.371 RESID 108 (Y): -1.161 -0.079 -1.172 -0.430 3.015 -0.224 RESID 109 (N): -3.279 0.006 -0.338 0.064 0.793 -0.788 RESID 110 (Y): 4.025 -0.057 0.577 1.751 0.672 0.567 RESID 111 (I): 2.394 -0.273 0.923 1.552 1.897 0.668 RESID 112 (H): -14.009 -0.270 -0.718 4.077 -1.030 0.826 DATA CS_STAT_INFO N RMS: 7.046 ppm Count: 103 Average Difference: 0.429 +/- 7.067 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 124 Average Difference: 0.010 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 2.633 ppm Count: 103 Average Difference: 0.706 +/- 2.548 ppm DATA CS_STAT_INFO CA RMS: 1.615 ppm Count: 110 Average Difference: -1.004 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.954 ppm Count: 94 Average Difference: -1.244 +/- 1.515 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 103 Average Difference: -0.037 +/- 0.690 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.537 -0.027 RESID 3 (S): C 174.460 174.460 172.740 1.720 RESID 3 (S): CA 59.400 59.400 58.608 0.792 RESID 3 (S): CB 64.820 64.820 63.950 0.870 RESID 4 (I): N 121.890 121.890 128.301 -6.411 RESID 4 (I): HA 4.210 4.210 4.457 -0.247 RESID 4 (I): C 176.040 176.040 175.374 0.666 RESID 4 (I): CA 62.180 62.180 61.510 0.671 RESID 4 (I): CB 39.930 39.930 38.271 1.659 RESID 4 (I): H 8.180 8.180 8.684 -0.504 RESID 5 (S): N 119.230 119.230 121.057 -1.827 RESID 5 (S): C 174.290 174.290 173.767 0.523 RESID 5 (S): CA 59.140 59.140 59.016 0.124 RESID 5 (S): CB 64.930 64.930 65.152 -0.222 RESID 5 (S): H 8.270 8.270 8.958 -0.688 RESID 6 (H): HA 4.650 4.650 4.781 -0.131 RESID 6 (H): CA 57.240 57.240 55.576 1.664 RESID 6 (H): CB 31.150 31.150 29.444 1.706 RESID 7 (S): N 117.260 117.260 119.830 -2.570 RESID 7 (S): HA 4.430 4.430 4.382 0.048 RESID 7 (S): C 174.890 174.890 174.397 0.493 RESID 7 (S): CA 59.750 59.750 58.728 1.022 RESID 7 (S): CB 64.890 64.890 62.257 2.633 RESID 7 (S): H 8.360 8.360 8.588 -0.228 RESID 8 (G): N 110.140 110.140 108.939 1.201 RESID 8 (G): C 173.340 173.340 171.808 1.532 RESID 8 (G): CA 45.920 45.920 44.970 0.950 RESID 8 (G): H 8.500 8.500 8.113 0.387 RESID 9 (N): N 118.840 118.840 117.049 1.791 RESID 9 (N): HA 3.430 3.430 4.932 -1.502 RESID 9 (N): C 175.460 175.460 175.797 -0.337 RESID 9 (N): CA 53.400 53.400 52.454 0.946 RESID 9 (N): CB 38.780 38.780 40.163 -1.383 RESID 9 (N): H 8.280 8.280 8.465 -0.185 RESID 10 (L): N 125.560 125.560 122.264 3.296 RESID 10 (L): HA 4.250 4.250 4.305 -0.055 RESID 10 (L): C 177.320 177.320 177.250 0.070 RESID 10 (L): CA 55.080 55.080 55.490 -0.410 RESID 10 (L): CB 42.110 42.110 42.198 -0.088 RESID 10 (L): H 6.850 6.850 8.609 -1.759 RESID 11 (Y): N 120.920 120.920 118.001 2.919 RESID 11 (Y): HA 4.350 4.350 4.573 -0.223 RESID 11 (Y): C 174.800 174.800 177.260 -2.460 RESID 11 (Y): CA 60.200 60.200 58.397 1.803 RESID 11 (Y): CB 38.520 38.520 40.310 -1.790 RESID 11 (Y): H 7.680 7.680 7.857 -0.177 RESID 12 (T): N 118.320 118.320 115.804 2.516 RESID 12 (T): HA 3.680 3.680 4.210 -0.530 RESID 12 (T): C 173.180 173.180 173.020 0.160 RESID 12 (T): CA 65.310 65.310 64.456 0.855 RESID 12 (T): CB 70.080 70.080 69.281 0.799 RESID 12 (T): H 8.320 8.320 8.733 -0.413 RESID 13 (A): N 111.540 111.540 121.744 -10.204 RESID 13 (A): HA 3.690 3.690 2.593 1.097 RESID 13 (A): CA 53.700 53.700 51.321 2.380 RESID 13 (A): H 8.150 8.150 7.345 0.805 RESID 14 (G): N 109.410 109.410 107.652 1.758 RESID 14 (G): C 173.310 173.310 173.804 -0.494 RESID 14 (G): CA 44.150 44.150 44.378 -0.228 RESID 14 (G): H 4.990 4.990 6.625 -1.635 RESID 15 (Q): N 115.720 115.720 117.435 -1.715 RESID 15 (Q): HA 4.410 4.410 4.550 -0.140 RESID 15 (Q): C 176.310 176.310 176.822 -0.512 RESID 15 (Q): CA 55.570 55.570 53.844 1.726 RESID 15 (Q): CB 31.180 31.180 30.050 1.130 RESID 15 (Q): H 7.170 7.170 7.730 -0.560 RESID 16 (C): N 118.020 118.020 119.405 -1.385 RESID 16 (C): HA 4.590 4.590 4.362 0.228 RESID 16 (C): C 176.730 176.730 176.587 0.143 RESID 16 (C): CA 61.050 61.050 61.942 -0.892 RESID 16 (C): CB 28.600 28.600 27.407 1.193 RESID 16 (C): H 9.300 9.300 8.947 0.353 RESID 17 (T): N 113.910 113.910 112.532 1.378 RESID 17 (T): HA 3.180 3.180 4.267 -1.087 RESID 17 (T): C 174.260 174.260 174.536 -0.276 RESID 17 (T): CA 62.800 62.800 63.848 -1.048 RESID 17 (T): CB 69.000 69.000 67.949 1.051 RESID 17 (T): H 7.300 7.300 8.309 -1.009 RESID 18 (W): N 123.650 123.650 122.332 1.318 RESID 18 (W): HA 4.380 4.380 4.550 -0.170 RESID 18 (W): C 177.910 177.910 176.864 1.046 RESID 18 (W): CA 61.600 61.600 60.012 1.588 RESID 18 (W): CB 31.320 31.320 30.609 0.711 RESID 18 (W): H 6.640 6.640 7.082 -0.442 RESID 19 (Y): N 115.660 115.660 121.094 -5.434 RESID 19 (Y): HA 4.120 4.120 4.118 0.002 RESID 19 (Y): C 177.170 177.170 177.487 -0.317 RESID 19 (Y): CA 61.370 61.370 62.013 -0.643 RESID 19 (Y): CB 42.110 42.110 38.685 3.425 RESID 19 (Y): H 7.680 7.680 9.126 -1.446 RESID 20 (V): N 116.740 116.740 118.518 -1.778 RESID 20 (V): HA 3.030 3.030 3.445 -0.415 RESID 20 (V): C 176.410 176.410 177.790 -1.380 RESID 20 (V): CA 68.360 68.360 67.581 0.779 RESID 20 (V): CB 32.210 32.210 31.468 0.742 RESID 20 (V): H 7.450 7.450 8.149 -0.699 RESID 21 (Y): N 118.550 118.550 120.496 -1.946 RESID 21 (Y): HA 3.560 3.560 4.279 -0.719 RESID 21 (Y): C 176.490 176.490 176.965 -0.475 RESID 21 (Y): CA 63.990 63.990 61.056 2.934 RESID 21 (Y): CB 38.970 38.970 38.412 0.558 RESID 21 (Y): H 8.370 8.370 8.076 0.294 RESID 22 (D): N 115.760 115.760 118.859 -3.099 RESID 22 (D): HA 4.260 4.260 4.151 0.109 RESID 22 (D): C 169.690 169.690 178.801 -9.111 RESID 22 (D): CA 58.010 58.010 56.354 1.656 RESID 22 (D): CB 41.770 41.770 40.612 1.158 RESID 22 (D): H 6.880 6.880 7.783 -0.903 RESID 23 (K): N 121.790 121.790 118.745 3.045 RESID 23 (K): HA 3.610 3.610 3.712 -0.102 RESID 23 (K): C 178.360 178.360 178.476 -0.116 RESID 23 (K): CA 57.990 57.990 58.039 -0.049 RESID 23 (K): CB 31.350 31.350 31.448 -0.097 RESID 23 (K): H 7.820 7.820 7.883 -0.063 RESID 24 (V): N 108.790 108.790 110.780 -1.990 RESID 24 (V): HA 4.390 4.390 4.101 0.289 RESID 24 (V): C 176.840 176.840 176.000 0.840 RESID 24 (V): CA 61.430 61.430 61.154 0.276 RESID 24 (V): CB 31.690 31.690 31.151 0.539 RESID 24 (V): H 7.590 7.590 7.242 0.348 RESID 25 (G): N 110.620 110.620 107.653 2.967 RESID 25 (G): C 175.510 175.510 175.018 0.492 RESID 25 (G): CA 47.110 47.110 44.866 2.244 RESID 25 (G): H 7.680 7.680 7.400 0.280 RESID 26 (G): N 122.410 122.410 106.069 16.341 RESID 26 (G): C 174.470 174.470 174.224 0.246 RESID 26 (G): CA 46.440 46.440 44.412 2.028 RESID 26 (G): H 7.870 7.870 7.694 0.176 RESID 27 (E): N 116.720 116.720 119.119 -2.399 RESID 27 (E): HA 4.150 4.150 4.053 0.097 RESID 27 (E): C 175.810 175.810 175.916 -0.106 RESID 27 (E): CA 58.110 58.110 58.066 0.044 RESID 27 (E): CB 30.500 30.500 30.188 0.312 RESID 27 (E): H 6.650 6.650 7.632 -0.982 RESID 28 (I): N 125.210 125.210 115.454 9.756 RESID 28 (I): HA 4.040 4.040 4.348 -0.308 RESID 28 (I): CA 60.160 60.160 59.706 0.454 RESID 28 (I): CB 40.940 40.940 40.174 0.766 RESID 28 (I): H 6.330 6.330 7.407 -1.077 RESID 29 (G): C 174.050 174.050 173.679 0.371 RESID 29 (G): CA 46.190 46.190 44.669 1.521 RESID 30 (S): N 115.530 115.530 112.907 2.623 RESID 30 (S): HA 4.140 4.140 3.579 0.561 RESID 30 (S): C 174.000 174.000 175.318 -1.318 RESID 30 (S): CA 60.180 60.180 60.741 -0.561 RESID 30 (S): CB 65.150 65.150 61.974 3.176 RESID 30 (S): H 8.540 8.540 7.412 1.128 RESID 31 (T): N 124.440 124.440 114.072 10.368 RESID 31 (T): HA 4.460 4.460 4.222 0.238 RESID 31 (T): C 175.390 175.390 174.685 0.705 RESID 31 (T): CA 61.350 61.350 63.233 -1.883 RESID 31 (T): CB 69.190 69.190 68.880 0.310 RESID 31 (T): H 7.070 7.070 8.124 -1.054 RESID 32 (W): N 121.120 121.120 119.848 1.272 RESID 32 (W): HA 4.470 4.470 4.492 -0.022 RESID 32 (W): C 175.720 175.720 176.378 -0.658 RESID 32 (W): CA 57.500 57.500 54.976 2.524 RESID 32 (W): CB 28.670 28.670 27.710 0.960 RESID 32 (W): H 7.750 7.750 7.160 0.590 RESID 33 (G): N 125.330 125.330 109.305 16.025 RESID 33 (G): C 175.520 175.520 173.810 1.710 RESID 33 (G): CA 46.390 46.390 45.913 0.477 RESID 33 (G): H 8.580 8.580 7.705 0.875 RESID 34 (N): N 118.870 118.870 121.344 -2.474 RESID 34 (N): HA 4.720 4.720 5.407 -0.687 RESID 34 (N): C 175.710 175.710 177.132 -1.422 RESID 34 (N): CA 54.630 54.630 51.755 2.875 RESID 34 (N): CB 40.050 40.050 40.522 -0.471 RESID 34 (N): H 8.780 8.780 8.502 0.278 RESID 35 (A): N 121.960 121.960 123.049 -1.089 RESID 35 (A): HA 2.920 2.920 3.776 -0.856 RESID 35 (A): C 169.710 169.710 179.313 -9.603 RESID 35 (A): CA 55.950 55.950 55.019 0.931 RESID 35 (A): CB 20.460 20.460 18.587 1.873 RESID 35 (A): H 8.750 8.750 8.955 -0.205 RESID 36 (N): N 114.940 114.940 116.078 -1.138 RESID 36 (N): HA 4.170 4.170 4.729 -0.559 RESID 36 (N): C 175.200 175.200 176.101 -0.901 RESID 36 (N): CA 55.930 55.930 54.603 1.327 RESID 36 (N): CB 36.690 36.690 39.050 -2.360 RESID 36 (N): H 8.410 8.410 8.226 0.184 RESID 37 (N): N 120.180 120.180 117.244 2.936 RESID 37 (N): HA 5.060 5.060 4.977 0.083 RESID 37 (N): C 176.530 176.530 176.119 0.411 RESID 37 (N): CA 54.250 54.250 51.863 2.387 RESID 37 (N): CB 41.720 41.720 38.845 2.875 RESID 37 (N): H 8.850 8.850 7.907 0.943 RESID 38 (W): N 118.410 118.410 122.838 -4.428 RESID 38 (W): HA 4.190 4.190 4.564 -0.374 RESID 38 (W): C 177.390 177.390 178.346 -0.956 RESID 38 (W): CA 63.450 63.450 62.635 0.815 RESID 38 (W): CB 29.680 29.680 28.862 0.818 RESID 38 (W): H 8.240 8.240 7.506 0.734 RESID 39 (A): N 118.400 118.400 119.888 -1.488 RESID 39 (A): HA 3.770 3.770 4.008 -0.238 RESID 39 (A): C 178.580 178.580 179.525 -0.945 RESID 39 (A): CA 56.760 56.760 55.690 1.070 RESID 39 (A): CB 18.020 18.020 17.676 0.344 RESID 39 (A): H 7.150 7.150 9.031 -1.881 RESID 40 (A): N 121.830 121.830 121.391 0.439 RESID 40 (A): HA 3.990 3.990 4.074 -0.084 RESID 40 (A): C 171.320 171.320 179.609 -8.289 RESID 40 (A): CA 55.610 55.610 54.691 0.919 RESID 40 (A): CB 18.840 18.840 18.310 0.530 RESID 40 (A): H 8.060 8.060 7.968 0.092 RESID 41 (A): N 122.200 122.200 120.484 1.716 RESID 41 (A): HA 3.630 3.630 4.039 -0.409 RESID 41 (A): C 170.110 170.110 179.429 -9.319 RESID 41 (A): CA 55.240 55.240 54.549 0.691 RESID 41 (A): CB 18.020 18.020 18.505 -0.485 RESID 41 (A): H 8.250 8.250 8.483 -0.233 RESID 42 (A): N 119.600 119.600 121.842 -2.242 RESID 42 (A): HA 3.270 3.270 3.206 0.064 RESID 42 (A): C 170.160 170.160 179.383 -9.223 RESID 42 (A): CA 55.480 55.480 54.815 0.665 RESID 42 (A): CB 19.890 19.890 18.266 1.624 RESID 42 (A): H 7.710 7.710 8.761 -1.051 RESID 43 (Q): N 118.750 118.750 118.273 0.477 RESID 43 (Q): HA 4.340 4.340 4.205 0.135 RESID 43 (Q): C 170.980 170.980 179.082 -8.102 RESID 43 (Q): CA 60.200 60.200 58.268 1.932 RESID 43 (Q): CB 29.710 29.710 28.854 0.856 RESID 43 (Q): H 7.880 7.880 8.145 -0.265 RESID 44 (G): N 125.760 125.760 106.699 19.061 RESID 44 (G): C 174.300 174.300 175.086 -0.786 RESID 44 (G): CA 47.660 47.660 46.011 1.649 RESID 44 (G): H 8.010 8.010 7.588 0.422 RESID 45 (A): N 121.480 121.480 122.409 -0.929 RESID 45 (A): HA 4.620 4.620 4.282 0.338 RESID 45 (A): C 177.190 177.190 177.259 -0.069 RESID 45 (A): CA 52.680 52.680 52.108 0.572 RESID 45 (A): CB 20.560 20.560 18.857 1.703 RESID 45 (A): H 7.540 7.540 7.567 -0.027 RESID 46 (G): N 123.690 123.690 104.611 19.079 RESID 46 (G): C 174.980 174.980 174.511 0.469 RESID 46 (G): CA 46.540 46.540 44.706 1.835 RESID 46 (G): H 7.680 7.680 7.070 0.610 RESID 47 (F): N 119.960 119.960 119.871 0.089 RESID 47 (F): HA 4.620 4.620 4.981 -0.361 RESID 47 (F): C 176.120 176.120 176.346 -0.226 RESID 47 (F): CA 59.000 59.000 55.252 3.748 RESID 47 (F): CB 40.350 40.350 38.916 1.434 RESID 47 (F): H 8.280 8.280 8.135 0.145 RESID 48 (T): N 120.680 120.680 120.286 0.394 RESID 48 (T): HA 4.190 4.190 4.548 -0.358 RESID 48 (T): C 173.000 173.000 173.614 -0.614 RESID 48 (T): CA 65.150 65.150 62.582 2.568 RESID 48 (T): CB 70.530 70.530 68.452 2.078 RESID 48 (T): H 9.260 9.260 8.942 0.318 RESID 49 (V): N 111.320 111.320 126.621 -15.301 RESID 49 (V): HA 5.380 5.380 5.219 0.161 RESID 49 (V): C 175.570 175.570 174.548 1.022 RESID 49 (V): CA 61.510 61.510 60.480 1.030 RESID 49 (V): CB 34.960 34.960 34.122 0.838 RESID 49 (V): H 8.560 8.560 8.523 0.037 RESID 50 (N): N 125.000 125.000 126.285 -1.285 RESID 50 (N): HA 4.800 4.800 5.056 -0.256 RESID 50 (N): C 174.270 174.270 173.466 0.804 RESID 50 (N): CA 53.430 53.430 52.515 0.915 RESID 50 (N): CB 39.100 39.100 41.502 -2.402 RESID 50 (N): H 9.010 9.010 8.694 0.316 RESID 51 (H): N 114.650 114.650 114.972 -0.322 RESID 51 (H): HA 5.760 5.760 4.846 0.914 RESID 51 (H): C 174.060 174.060 173.031 1.029 RESID 51 (H): CA 56.360 56.360 55.574 0.786 RESID 51 (H): CB 29.980 29.980 30.422 -0.442 RESID 51 (H): H 8.550 8.550 8.362 0.188 RESID 52 (T): N 119.910 119.910 118.099 1.811 RESID 52 (T): HA 4.600 4.600 4.660 -0.060 RESID 52 (T): CA 60.140 60.140 60.348 -0.208 RESID 52 (T): CB 71.890 71.890 70.287 1.603 RESID 52 (T): H 8.500 8.500 7.250 1.250 RESID 53 (P): HA 2.920 2.920 4.342 -1.422 RESID 53 (P): C 175.410 175.410 176.246 -0.836 RESID 53 (P): CA 62.460 62.460 63.221 -0.761 RESID 53 (P): CB 33.410 33.410 32.188 1.222 RESID 54 (S): N 108.990 108.990 117.566 -8.576 RESID 54 (S): HA 4.300 4.300 4.582 -0.282 RESID 54 (S): C 172.380 172.380 172.806 -0.426 RESID 54 (S): CA 58.270 58.270 57.261 1.009 RESID 54 (S): CB 66.620 66.620 64.603 2.017 RESID 54 (S): H 6.000 6.000 8.078 -2.078 RESID 55 (K): N 124.470 124.470 125.829 -1.359 RESID 55 (K): HA 3.500 3.500 3.777 -0.277 RESID 55 (K): C 177.150 177.150 177.371 -0.221 RESID 55 (K): CA 59.850 59.850 57.776 2.074 RESID 55 (K): CB 33.010 33.010 31.852 1.157 RESID 55 (K): H 8.860 8.860 8.830 0.030 RESID 56 (G): N 116.710 116.710 113.892 2.818 RESID 56 (G): C 173.430 173.430 173.304 0.126 RESID 56 (G): CA 45.600 45.600 44.685 0.915 RESID 56 (G): H 8.950 8.950 8.786 0.164 RESID 57 (A): N 118.940 118.940 123.221 -4.281 RESID 57 (A): HA 4.630 4.630 4.593 0.037 RESID 57 (A): C 174.570 174.570 175.450 -0.880 RESID 57 (A): CA 51.840 51.840 50.625 1.215 RESID 57 (A): CB 20.960 20.960 20.982 -0.022 RESID 57 (A): H 7.420 7.420 7.915 -0.495 RESID 58 (I): N 117.340 117.340 114.956 2.384 RESID 58 (I): HA 4.720 4.720 4.533 0.187 RESID 58 (I): C 176.920 176.920 174.398 2.522 RESID 58 (I): CA 60.910 60.910 60.269 0.641 RESID 58 (I): CB 41.820 41.820 42.155 -0.335 RESID 58 (I): H 8.350 8.350 8.169 0.181 RESID 59 (L): N 112.330 112.330 122.218 -9.888 RESID 59 (L): HA 4.220 4.220 4.914 -0.694 RESID 59 (L): C 174.530 174.530 174.208 0.322 RESID 59 (L): CA 56.430 56.430 54.144 2.286 RESID 59 (L): CB 44.160 44.160 45.088 -0.928 RESID 59 (L): H 8.430 8.430 8.002 0.428 RESID 60 (Q): N 111.170 111.170 126.254 -15.084 RESID 60 (Q): HA 4.970 4.970 5.439 -0.469 RESID 60 (Q): C 172.980 172.980 175.369 -2.389 RESID 60 (Q): CA 56.720 56.720 53.812 2.908 RESID 60 (Q): CB 30.950 30.950 31.951 -1.001 RESID 60 (Q): H 9.490 9.490 9.198 0.292 RESID 61 (S): N 118.550 118.550 122.059 -3.509 RESID 61 (S): HA 4.940 4.940 4.846 0.094 RESID 61 (S): C 174.370 174.370 174.803 -0.433 RESID 61 (S): CA 56.570 56.570 58.697 -2.127 RESID 61 (S): CB 67.130 67.130 63.790 3.340 RESID 61 (S): H 8.800 8.800 8.908 -0.108 RESID 62 (S): N 120.910 120.910 112.433 8.477 RESID 62 (S): HA 4.540 4.540 4.165 0.375 RESID 62 (S): C 173.560 173.560 172.836 0.724 RESID 62 (S): CA 59.270 59.270 60.412 -1.142 RESID 62 (S): CB 64.390 64.390 62.800 1.590 RESID 62 (S): H 8.900 8.900 8.645 0.255 RESID 63 (E): N 121.810 121.810 118.870 2.940 RESID 63 (E): HA 4.220 4.220 4.615 -0.395 RESID 63 (E): C 176.030 176.030 176.630 -0.600 RESID 63 (E): CA 57.840 57.840 55.317 2.523 RESID 63 (E): CB 32.170 32.170 31.911 0.259 RESID 63 (E): H 8.040 8.040 7.881 0.159 RESID 64 (G): N 125.900 125.900 109.979 15.921 RESID 64 (G): CA 45.490 45.490 44.372 1.118 RESID 64 (G): H 8.200 8.200 8.231 -0.031 RESID 65 (P): HA 4.040 4.040 4.283 -0.243 RESID 65 (P): C 177.870 177.870 176.760 1.110 RESID 65 (P): CA 65.610 65.610 64.826 0.784 RESID 65 (P): CB 32.160 32.160 32.261 -0.101 RESID 66 (F): N 112.970 112.970 117.125 -4.155 RESID 66 (F): HA 4.920 4.920 4.725 0.195 RESID 66 (F): C 176.190 176.190 176.020 0.170 RESID 66 (F): CA 57.420 57.420 57.413 0.007 RESID 66 (F): CB 42.360 42.360 39.358 3.002 RESID 66 (F): H 8.490 8.490 7.969 0.521 RESID 67 (G): N 124.370 124.370 108.113 16.257 RESID 67 (G): C 172.480 172.480 172.797 -0.317 RESID 67 (G): CA 46.860 46.860 45.303 1.557 RESID 67 (G): H 6.940 6.940 8.139 -1.199 RESID 68 (H): N 117.820 117.820 120.223 -2.403 RESID 68 (H): HA 5.020 5.020 4.502 0.518 RESID 68 (H): C 173.790 173.790 172.163 1.627 RESID 68 (H): CA 58.230 58.230 55.189 3.041 RESID 68 (H): CB 36.120 36.120 31.279 4.841 RESID 68 (H): H 8.590 8.590 7.962 0.628 RESID 69 (V): N 116.830 116.830 122.568 -5.738 RESID 69 (V): HA 5.320 5.320 4.842 0.478 RESID 69 (V): C 173.060 173.060 173.181 -0.121 RESID 69 (V): CA 58.940 58.940 58.674 0.266 RESID 69 (V): CB 37.700 37.700 32.531 5.169 RESID 69 (V): H 6.040 6.040 7.806 -1.766 RESID 70 (A): N 120.820 120.820 129.568 -8.748 RESID 70 (A): HA 4.510 4.510 4.452 0.058 RESID 70 (A): C 173.870 173.870 175.536 -1.666 RESID 70 (A): CA 51.560 51.560 49.993 1.567 RESID 70 (A): CB 26.390 26.390 21.401 4.989 RESID 70 (A): H 8.890 8.890 8.315 0.575 RESID 71 (Y): N 121.640 121.640 126.699 -5.059 RESID 71 (Y): HA 4.890 4.890 4.317 0.573 RESID 71 (Y): C 174.620 174.620 174.521 0.099 RESID 71 (Y): CA 58.140 58.140 58.424 -0.284 RESID 71 (Y): CB 42.850 42.850 39.239 3.611 RESID 71 (Y): H 9.310 9.310 8.142 1.168 RESID 72 (V): N 126.010 126.010 127.799 -1.789 RESID 72 (V): HA 3.880 3.880 3.811 0.069 RESID 72 (V): C 174.250 174.250 175.538 -1.288 RESID 72 (V): CA 64.970 64.970 62.646 2.324 RESID 72 (V): CB 31.470 31.470 30.636 0.834 RESID 72 (V): H 8.230 8.230 8.472 -0.242 RESID 73 (E): N 112.690 112.690 127.800 -15.110 RESID 73 (E): HA 4.250 4.250 4.320 -0.070 RESID 73 (E): C 178.020 178.020 175.999 2.021 RESID 73 (E): CA 58.400 58.400 57.366 1.034 RESID 73 (E): CB 31.050 31.050 31.852 -0.802 RESID 73 (E): H 8.820 8.820 8.655 0.165 RESID 74 (S): N 125.880 125.880 112.068 13.812 RESID 74 (S): HA 4.330 4.330 4.702 -0.372 RESID 74 (S): C 172.030 172.030 171.884 0.146 RESID 74 (S): CA 59.220 59.220 57.835 1.385 RESID 74 (S): CB 65.620 65.620 66.368 -0.748 RESID 74 (S): H 7.900 7.900 8.089 -0.189 RESID 75 (V): N 122.760 122.760 124.367 -1.607 RESID 75 (V): HA 4.320 4.320 4.226 0.094 RESID 75 (V): C 176.270 176.270 174.754 1.516 RESID 75 (V): CA 63.380 63.380 60.601 2.779 RESID 75 (V): CB 32.750 32.750 32.657 0.093 RESID 75 (V): H 8.400 8.400 8.465 -0.065 RESID 76 (N): N 125.270 125.270 127.576 -2.306 RESID 76 (N): HA 4.790 4.790 4.797 -0.007 RESID 76 (N): CA 54.260 54.260 53.392 0.868 RESID 76 (N): CB 39.960 39.960 39.574 0.386 RESID 76 (N): H 9.080 9.080 8.953 0.127 RESID 77 (S): HA 4.130 4.130 4.271 -0.141 RESID 77 (S): C 174.410 174.410 174.626 -0.216 RESID 77 (S): CA 62.670 62.670 60.486 2.184 RESID 77 (S): CB 63.600 63.600 63.015 0.585 RESID 78 (D): N 118.590 118.590 117.530 1.060 RESID 78 (D): HA 4.580 4.580 4.623 -0.043 RESID 78 (D): C 176.790 176.790 177.204 -0.414 RESID 78 (D): CA 53.960 53.960 53.801 0.159 RESID 78 (D): CB 40.880 40.880 40.825 0.055 RESID 78 (D): H 7.980 7.980 8.193 -0.213 RESID 79 (G): N 109.220 109.220 108.428 0.792 RESID 79 (G): C 173.470 173.470 174.114 -0.644 RESID 79 (G): CA 46.050 46.050 44.706 1.344 RESID 79 (G): H 8.180 8.180 7.890 0.290 RESID 80 (S): N 114.200 114.200 119.529 -5.329 RESID 80 (S): HA 4.350 4.350 4.807 -0.457 RESID 80 (S): C 172.630 172.630 173.839 -1.209 RESID 80 (S): CA 59.580 59.580 60.036 -0.456 RESID 80 (S): CB 65.710 65.710 64.152 1.558 RESID 80 (S): H 7.930 7.930 7.859 0.071 RESID 81 (V): N 118.060 118.060 125.392 -7.332 RESID 81 (V): HA 4.690 4.690 4.422 0.268 RESID 81 (V): C 175.220 175.220 175.625 -0.405 RESID 81 (V): CA 61.980 61.980 61.645 0.335 RESID 81 (V): CB 36.810 36.810 33.395 3.416 RESID 81 (V): H 8.820 8.820 9.143 -0.323 RESID 82 (T): N 125.170 125.170 125.095 0.075 RESID 82 (T): HA 5.190 5.190 4.893 0.297 RESID 82 (T): C 174.150 174.150 173.923 0.227 RESID 82 (T): CA 63.440 63.440 62.438 1.002 RESID 82 (T): CB 70.520 70.520 68.660 1.860 RESID 82 (T): H 9.020 9.020 8.835 0.185 RESID 83 (I): N 120.970 120.970 124.195 -3.225 RESID 83 (I): HA 5.640 5.640 4.925 0.715 RESID 83 (I): C 175.030 175.030 174.005 1.025 RESID 83 (I): CA 59.440 59.440 58.716 0.724 RESID 83 (I): CB 42.170 42.170 40.899 1.271 RESID 83 (I): H 9.280 9.280 8.290 0.990 RESID 84 (S): N 115.430 115.430 116.745 -1.315 RESID 84 (S): HA 5.590 5.590 5.054 0.536 RESID 84 (S): C 173.130 173.130 173.521 -0.391 RESID 84 (S): CA 58.050 58.050 57.718 0.332 RESID 84 (S): CB 67.140 67.140 64.491 2.649 RESID 84 (S): H 9.600 9.600 9.033 0.567 RESID 85 (E): N 117.660 117.660 125.000 -7.340 RESID 85 (E): HA 5.180 5.180 4.804 0.376 RESID 85 (E): C 171.780 171.780 174.799 -3.019 RESID 85 (E): CA 54.880 54.880 54.513 0.367 RESID 85 (E): CB 33.540 33.540 30.692 2.848 RESID 85 (E): H 8.800 8.800 8.341 0.459 RESID 86 (M): N 118.950 118.950 128.417 -9.467 RESID 86 (M): HA 5.250 5.250 4.271 0.979 RESID 86 (M): C 175.010 175.010 176.105 -1.095 RESID 86 (M): CA 53.880 53.880 56.563 -2.683 RESID 86 (M): CB 38.240 38.240 32.107 6.133 RESID 86 (M): H 8.490 8.490 8.824 -0.334 RESID 87 (N): N 116.670 116.670 127.052 -10.382 RESID 87 (N): HA 4.190 4.190 4.272 -0.082 RESID 87 (N): C 174.810 174.810 175.886 -1.076 RESID 87 (N): CA 54.520 54.520 56.567 -2.047 RESID 87 (N): CB 39.330 39.330 37.334 1.996 RESID 87 (N): H 8.250 8.250 9.426 -1.176 RESID 88 (Y): N 119.600 119.600 118.114 1.486 RESID 88 (Y): HA 4.290 4.290 3.994 0.296 RESID 88 (Y): C 175.620 175.620 173.629 1.991 RESID 88 (Y): CA 60.720 60.720 61.133 -0.413 RESID 88 (Y): CB 41.430 41.430 37.812 3.618 RESID 88 (Y): H 8.940 8.940 8.714 0.226 RESID 89 (S): N 113.120 113.120 113.990 -0.870 RESID 89 (S): HA 4.320 4.320 4.316 0.004 RESID 89 (S): C 174.860 174.860 173.611 1.249 RESID 89 (S): CA 58.690 58.690 57.700 0.990 RESID 89 (S): CB 65.140 65.140 63.408 1.732 RESID 89 (S): H 8.060 8.060 7.818 0.242 RESID 90 (G): N 110.450 110.450 110.216 0.234 RESID 90 (G): C 174.680 174.680 173.484 1.196 RESID 90 (G): CA 45.950 45.950 46.032 -0.082 RESID 90 (G): H 8.180 8.180 8.964 -0.784 RESID 91 (G): N 108.710 108.710 111.197 -2.487 RESID 91 (G): CA 45.880 45.880 42.676 3.204 RESID 91 (G): H 8.330 8.330 8.108 0.222 RESID 92 (P): HA 4.040 4.040 4.099 -0.059 RESID 92 (P): C 177.930 177.930 176.452 1.478 RESID 92 (P): CA 64.710 64.710 63.627 1.083 RESID 92 (P): CB 32.690 32.690 31.758 0.932 RESID 93 (F): N 113.220 113.220 119.652 -6.432 RESID 93 (F): HA 4.480 4.480 4.023 0.457 RESID 93 (F): C 174.490 174.490 175.790 -1.300 RESID 93 (F): CA 62.890 62.890 59.603 3.287 RESID 93 (F): CB 37.410 37.410 36.956 0.454 RESID 93 (F): H 8.350 8.350 7.891 0.459 RESID 94 (S): N 115.680 115.680 118.079 -2.399 RESID 94 (S): HA 4.620 4.620 4.409 0.211 RESID 94 (S): C 174.290 174.290 174.415 -0.125 RESID 94 (S): CA 59.150 59.150 58.711 0.439 RESID 94 (S): CB 64.690 64.690 62.859 1.831 RESID 94 (S): H 7.980 7.980 8.002 -0.022 RESID 95 (V): N 112.520 112.520 127.074 -14.554 RESID 95 (V): HA 4.830 4.830 3.913 0.917 RESID 95 (V): C 175.770 175.770 174.503 1.267 RESID 95 (V): CA 62.520 62.520 61.489 1.031 RESID 95 (V): CB 34.010 34.010 31.779 2.231 RESID 95 (V): H 8.840 8.840 8.019 0.821 RESID 96 (S): N 122.260 122.260 124.546 -2.286 RESID 96 (S): HA 4.810 4.810 4.403 0.407 RESID 96 (S): C 172.250 172.250 173.840 -1.590 RESID 96 (S): CA 58.080 58.080 58.669 -0.589 RESID 96 (S): CB 66.590 66.590 63.460 3.130 RESID 96 (S): H 9.190 9.190 8.877 0.313 RESID 97 (S): N 112.810 112.810 124.004 -11.194 RESID 97 (S): HA 5.620 5.620 4.935 0.685 RESID 97 (S): C 174.130 174.130 174.295 -0.165 RESID 97 (S): CA 57.260 57.260 57.697 -0.437 RESID 97 (S): CB 66.740 66.740 63.194 3.546 RESID 97 (S): H 8.290 8.290 8.559 -0.269 RESID 98 (R): N 122.640 122.640 126.202 -3.562 RESID 98 (R): HA 4.650 4.650 4.636 0.014 RESID 98 (R): C 174.030 174.030 174.479 -0.449 RESID 98 (R): CA 56.640 56.640 54.741 1.899 RESID 98 (R): CB 36.240 36.240 33.763 2.477 RESID 98 (R): H 8.380 8.380 7.913 0.467 RESID 99 (T): N 118.220 118.220 119.732 -1.512 RESID 99 (T): HA 5.280 5.280 5.262 0.018 RESID 99 (T): C 173.930 173.930 173.837 0.093 RESID 99 (T): CA 62.820 62.820 60.968 1.852 RESID 99 (T): CB 71.360 71.360 69.962 1.398 RESID 99 (T): H 8.650 8.650 8.420 0.230 RESID 100 (I): N 112.130 112.130 128.521 -16.391 RESID 100 (I): HA 4.290 4.290 4.200 0.090 RESID 100 (I): C 175.190 175.190 175.322 -0.132 RESID 100 (I): CA 60.340 60.340 61.175 -0.835 RESID 100 (I): CB 40.390 40.390 38.714 1.676 RESID 100 (I): H 9.560 9.560 8.995 0.565 RESID 101 (S): N 121.940 121.940 123.285 -1.345 RESID 101 (S): HA 4.120 4.120 4.598 -0.478 RESID 101 (S): C 174.230 174.230 175.976 -1.746 RESID 101 (S): CA 59.450 59.450 57.044 2.406 RESID 101 (S): CB 65.410 65.410 64.791 0.619 RESID 101 (S): H 8.860 8.860 8.507 0.353 RESID 102 (A): N 123.870 123.870 130.912 -7.042 RESID 102 (A): HA 3.910 3.910 4.011 -0.101 RESID 102 (A): C 170.440 170.440 179.142 -8.702 RESID 102 (A): CA 56.360 56.360 55.090 1.270 RESID 102 (A): CB 19.430 19.430 18.579 0.851 RESID 102 (A): H 8.860 8.860 8.945 -0.085 RESID 103 (S): N 109.980 109.980 113.362 -3.382 RESID 103 (S): HA 4.200 4.200 4.031 0.169 RESID 103 (S): C 176.050 176.050 176.791 -0.741 RESID 103 (S): CA 61.680 61.680 61.413 0.267 RESID 103 (S): CB 63.640 63.640 62.872 0.768 RESID 103 (S): H 8.180 8.180 8.050 0.130 RESID 104 (E): N 121.250 121.250 122.143 -0.893 RESID 104 (E): HA 4.260 4.260 4.176 0.084 RESID 104 (E): C 178.240 178.240 178.774 -0.534 RESID 104 (E): CA 57.960 57.960 58.165 -0.205 RESID 104 (E): CB 32.210 32.210 29.342 2.868 RESID 104 (E): H 7.560 7.560 7.716 -0.156 RESID 105 (A): N 121.520 121.520 122.589 -1.069 RESID 105 (A): HA 4.060 4.060 4.358 -0.298 RESID 105 (A): C 170.230 170.230 179.441 -9.211 RESID 105 (A): CA 57.080 57.080 54.691 2.389 RESID 105 (A): CB 19.320 19.320 18.174 1.146 RESID 105 (A): H 8.280 8.280 8.262 0.018 RESID 106 (G): N 121.950 121.950 104.814 17.136 RESID 106 (G): C 174.110 174.110 175.043 -0.933 RESID 106 (G): CA 46.780 46.780 46.155 0.625 RESID 106 (G): H 8.360 8.360 7.859 0.501 RESID 107 (N): N 117.130 117.130 116.338 0.792 RESID 107 (N): HA 4.480 4.480 4.260 0.220 RESID 107 (N): C 175.110 175.110 174.948 0.162 RESID 107 (N): CA 54.220 54.220 53.022 1.198 RESID 107 (N): CB 38.890 38.890 39.443 -0.553 RESID 107 (N): H 7.830 7.830 7.533 0.297 RESID 108 (Y): N 117.300 117.300 121.734 -4.434 RESID 108 (Y): HA 4.620 4.620 4.893 -0.273 RESID 108 (Y): C 174.810 174.810 175.850 -1.040 RESID 108 (Y): CA 58.700 58.700 58.263 0.438 RESID 108 (Y): CB 41.260 41.260 37.163 4.097 RESID 108 (Y): H 7.020 7.020 7.276 -0.256 RESID 109 (N): N 117.260 117.260 121.965 -4.705 RESID 109 (N): HA 5.020 5.020 5.265 -0.245 RESID 109 (N): C 173.590 173.590 174.934 -1.344 RESID 109 (N): CA 53.140 53.140 52.868 0.272 RESID 109 (N): CB 41.590 41.590 40.487 1.103 RESID 109 (N): H 7.910 7.910 8.702 -0.792 RESID 110 (Y): N 117.410 117.410 116.377 1.033 RESID 110 (Y): HA 5.300 5.300 5.137 0.163 RESID 110 (Y): C 174.450 174.450 173.361 1.089 RESID 110 (Y): CA 57.740 57.740 55.542 2.198 RESID 110 (Y): CB 41.580 41.580 40.778 0.802 RESID 110 (Y): H 9.340 9.340 8.609 0.731 RESID 111 (I): N 123.080 123.080 116.087 6.993 RESID 111 (I): HA 4.360 4.360 4.753 -0.393 RESID 111 (I): C 175.250 175.250 174.097 1.153 RESID 111 (I): CA 61.530 61.530 59.749 1.781 RESID 111 (I): CB 40.560 40.560 40.805 -0.245 RESID 111 (I): H 9.320 9.320 8.287 1.033 RESID 112 (H): N 109.020 109.020 125.538 -16.518 RESID 112 (H): HA 4.560 4.560 4.625 -0.065 RESID 112 (H): C 173.980 173.980 174.693 -0.713 RESID 112 (H): CA 57.550 57.550 55.243 2.307 RESID 112 (H): CB 31.350 31.350 32.616 -1.266 RESID 112 (H): H 8.710 8.710 8.668 0.042 N HA C CA CB H RESID 4 (I): -6.411 -0.247 0.666 0.671 1.659 -0.504 RESID 5 (S): -1.827 ----- 0.523 0.124 -0.222 -0.688 RESID 6 (H): ----- -0.131 ----- 1.664 1.706 ----- RESID 7 (S): -2.570 0.048 0.493 1.022 2.633 -0.228 RESID 8 (G): 1.201 ----- 1.532 0.950 ----- 0.387 RESID 9 (N): 1.791 -1.502 -0.337 0.946 -1.383 -0.185 RESID 10 (L): 3.296 -0.055 0.070 -0.410 -0.088 -1.759 RESID 11 (Y): 2.919 -0.223 -2.460 1.803 -1.790 -0.177 RESID 12 (T): 2.516 -0.530 0.160 0.855 0.799 -0.413 RESID 13 (A): -10.204 1.097 ----- 2.380 ----- 0.805 RESID 14 (G): 1.758 ----- -0.494 -0.228 ----- -1.635 RESID 15 (Q): -1.715 -0.140 -0.512 1.726 1.130 -0.560 RESID 16 (C): -1.385 0.228 0.143 -0.892 1.193 0.353 RESID 17 (T): 1.378 -1.087 -0.276 -1.048 1.051 -1.009 RESID 18 (W): 1.318 -0.170 1.046 1.588 0.711 -0.442 RESID 19 (Y): -5.434 0.002 -0.317 -0.643 3.425 -1.446 RESID 20 (V): -1.778 -0.415 -1.380 0.779 0.742 -0.699 RESID 21 (Y): -1.946 -0.719 -0.475 2.934 0.558 0.294 RESID 22 (D): -3.099 0.109 -9.111 1.656 1.158 -0.903 RESID 23 (K): 3.045 -0.102 -0.116 -0.049 -0.097 -0.063 RESID 24 (V): -1.990 0.289 0.840 0.276 0.539 0.348 RESID 25 (G): 2.967 ----- 0.492 2.244 ----- 0.280 RESID 26 (G): 16.341 ----- 0.246 2.028 ----- 0.176 RESID 27 (E): -2.399 0.097 -0.106 0.044 0.312 -0.982 RESID 28 (I): 9.756 -0.308 ----- 0.454 0.766 -1.077 RESID 29 (G): ----- ----- 0.371 1.521 ----- ----- RESID 30 (S): 2.623 0.561 -1.318 -0.561 3.176 1.128 RESID 31 (T): 10.368 0.238 0.705 -1.883 0.310 -1.054 RESID 32 (W): 1.272 -0.022 -0.658 2.524 0.960 0.590 RESID 33 (G): 16.025 ----- 1.710 0.477 ----- 0.875 RESID 34 (N): -2.474 -0.687 -1.422 2.875 -0.471 0.278 RESID 35 (A): -1.089 -0.856 -9.603 0.931 1.873 -0.205 RESID 36 (N): -1.138 -0.559 -0.901 1.327 -2.360 0.184 RESID 37 (N): 2.936 0.083 0.411 2.387 2.875 0.943 RESID 38 (W): -4.428 -0.374 -0.956 0.815 0.818 0.734 RESID 39 (A): -1.488 -0.238 -0.945 1.070 0.344 -1.881 RESID 40 (A): 0.439 -0.084 -8.289 0.919 0.530 0.092 RESID 41 (A): 1.716 -0.409 -9.319 0.691 -0.485 -0.233 RESID 42 (A): -2.242 0.064 -9.223 0.665 1.624 -1.051 RESID 43 (Q): 0.477 0.135 -8.102 1.932 0.856 -0.265 RESID 44 (G): 19.061 ----- -0.786 1.649 ----- 0.422 RESID 45 (A): -0.929 0.338 -0.069 0.572 1.703 -0.027 RESID 46 (G): 19.079 ----- 0.469 1.835 ----- 0.610 RESID 47 (F): 0.089 -0.361 -0.226 3.748 1.434 0.145 RESID 48 (T): 0.394 -0.358 -0.614 2.568 2.078 0.318 RESID 49 (V): -15.301 0.161 1.022 1.030 0.838 0.037 RESID 50 (N): -1.285 -0.256 0.804 0.915 -2.402 0.316 RESID 51 (H): -0.322 0.914 1.029 0.786 -0.442 0.188 RESID 52 (T): 1.811 -0.060 ----- -0.208 1.603 1.250 RESID 53 (P): ----- -1.422 -0.836 -0.761 1.222 ----- RESID 54 (S): -8.576 -0.282 -0.426 1.009 2.017 -2.078 RESID 55 (K): -1.359 -0.277 -0.221 2.074 1.157 0.030 RESID 56 (G): 2.818 ----- 0.126 0.915 ----- 0.164 RESID 57 (A): -4.281 0.037 -0.880 1.215 -0.022 -0.495 RESID 58 (I): 2.384 0.187 2.522 0.641 -0.335 0.181 RESID 59 (L): -9.888 -0.694 0.322 2.286 -0.928 0.428 RESID 60 (Q): -15.084 -0.469 -2.389 2.908 -1.001 0.292 RESID 61 (S): -3.509 0.094 -0.433 -2.127 3.340 -0.108 RESID 62 (S): 8.477 0.375 0.724 -1.142 1.590 0.255 RESID 63 (E): 2.940 -0.395 -0.600 2.523 0.259 0.159 RESID 64 (G): 15.921 ----- ----- 1.118 ----- -0.031 RESID 65 (P): ----- -0.243 1.110 0.784 -0.101 ----- RESID 66 (F): -4.155 0.195 0.170 0.007 3.002 0.521 RESID 67 (G): 16.257 ----- -0.317 1.557 ----- -1.199 RESID 68 (H): -2.403 0.518 1.627 3.041 4.841 0.628 RESID 69 (V): -5.738 0.478 -0.121 0.266 5.169 -1.766 RESID 70 (A): -8.748 0.058 -1.666 1.567 4.989 0.575 RESID 71 (Y): -5.059 0.573 0.099 -0.284 3.611 1.168 RESID 72 (V): -1.789 0.069 -1.288 2.324 0.834 -0.242 RESID 73 (E): -15.110 -0.070 2.021 1.034 -0.802 0.165 RESID 74 (S): 13.812 -0.372 0.146 1.385 -0.748 -0.189 RESID 75 (V): -1.607 0.094 1.516 2.779 0.093 -0.065 RESID 76 (N): -2.306 -0.007 ----- 0.868 0.386 0.127 RESID 77 (S): ----- -0.141 -0.216 2.184 0.585 ----- RESID 78 (D): 1.060 -0.043 -0.414 0.159 0.055 -0.213 RESID 79 (G): 0.792 ----- -0.644 1.344 ----- 0.290 RESID 80 (S): -5.329 -0.457 -1.209 -0.456 1.558 0.071 RESID 81 (V): -7.332 0.268 -0.405 0.335 3.416 -0.323 RESID 82 (T): 0.075 0.297 0.227 1.002 1.860 0.185 RESID 83 (I): -3.225 0.715 1.025 0.724 1.271 0.990 RESID 84 (S): -1.315 0.536 -0.391 0.332 2.649 0.567 RESID 85 (E): -7.340 0.376 -3.019 0.367 2.848 0.459 RESID 86 (M): -9.467 0.979 -1.095 -2.683 6.133 -0.334 RESID 87 (N): -10.382 -0.082 -1.076 -2.047 1.996 -1.176 RESID 88 (Y): 1.486 0.296 1.991 -0.413 3.618 0.226 RESID 89 (S): -0.870 0.004 1.249 0.990 1.732 0.242 RESID 90 (G): 0.234 ----- 1.196 -0.082 ----- -0.784 RESID 91 (G): -2.487 ----- ----- 3.204 ----- 0.222 RESID 92 (P): ----- -0.059 1.478 1.083 0.932 ----- RESID 93 (F): -6.432 0.457 -1.300 3.287 0.454 0.459 RESID 94 (S): -2.399 0.211 -0.125 0.439 1.831 -0.022 RESID 95 (V): -14.554 0.917 1.267 1.031 2.231 0.821 RESID 96 (S): -2.286 0.407 -1.590 -0.589 3.130 0.313 RESID 97 (S): -11.194 0.685 -0.165 -0.437 3.546 -0.269 RESID 98 (R): -3.562 0.014 -0.449 1.899 2.477 0.467 RESID 99 (T): -1.512 0.018 0.093 1.852 1.398 0.230 RESID 100 (I): -16.391 0.090 -0.132 -0.835 1.676 0.565 RESID 101 (S): -1.345 -0.478 -1.746 2.406 0.619 0.353 RESID 102 (A): -7.042 -0.101 -8.702 1.270 0.851 -0.085 RESID 103 (S): -3.382 0.169 -0.741 0.267 0.768 0.130 RESID 104 (E): -0.893 0.084 -0.534 -0.205 2.868 -0.156 RESID 105 (A): -1.069 -0.298 -9.211 2.389 1.146 0.018 RESID 106 (G): 17.136 ----- -0.933 0.625 ----- 0.501 RESID 107 (N): 0.792 0.220 0.162 1.198 -0.553 0.297 RESID 108 (Y): -4.434 -0.273 -1.040 0.438 4.097 -0.256 RESID 109 (N): -4.705 -0.245 -1.344 0.272 1.103 -0.792 RESID 110 (Y): 1.033 0.163 1.089 2.198 0.802 0.731 RESID 111 (I): 6.993 -0.393 1.153 1.781 -0.245 1.033 RESID 112 (H): -16.518 -0.065 -0.713 2.307 -1.266 0.042 DATA CS_STAT_INFO N RMS: 7.245 ppm Count: 103 Average Difference: 0.871 +/- 7.227 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 124 Average Difference: -0.010 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 2.689 ppm Count: 103 Average Difference: 0.763 +/- 2.591 ppm DATA CS_STAT_INFO CA RMS: 1.541 ppm Count: 110 Average Difference: -0.944 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 2.008 ppm Count: 94 Average Difference: -1.220 +/- 1.603 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 103 Average Difference: 0.033 +/- 0.684 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.513 -0.003 RESID 3 (S): C 174.460 174.460 174.394 0.066 RESID 3 (S): CA 59.400 59.400 58.332 1.068 RESID 3 (S): CB 64.820 64.820 63.074 1.746 RESID 4 (I): N 121.890 121.890 125.555 -3.665 RESID 4 (I): HA 4.210 4.210 4.383 -0.173 RESID 4 (I): C 176.040 176.040 175.404 0.636 RESID 4 (I): CA 62.180 62.180 60.968 1.212 RESID 4 (I): CB 39.930 39.930 39.803 0.126 RESID 4 (I): H 8.180 8.180 8.190 -0.010 RESID 5 (S): N 119.230 119.230 123.561 -4.331 RESID 5 (S): C 174.290 174.290 174.805 -0.515 RESID 5 (S): CA 59.140 59.140 57.680 1.460 RESID 5 (S): CB 64.930 64.930 62.665 2.265 RESID 5 (S): H 8.270 8.270 8.717 -0.447 RESID 6 (H): HA 4.650 4.650 4.219 0.431 RESID 6 (H): CA 57.240 57.240 58.528 -1.288 RESID 6 (H): CB 31.150 31.150 28.753 2.397 RESID 7 (S): N 117.260 117.260 114.174 3.086 RESID 7 (S): HA 4.430 4.430 4.798 -0.368 RESID 7 (S): C 174.890 174.890 174.960 -0.070 RESID 7 (S): CA 59.750 59.750 57.825 1.925 RESID 7 (S): CB 64.890 64.890 64.974 -0.084 RESID 7 (S): H 8.360 8.360 8.243 0.117 RESID 8 (G): N 110.140 110.140 109.335 0.805 RESID 8 (G): C 173.340 173.340 174.359 -1.019 RESID 8 (G): CA 45.920 45.920 46.125 -0.205 RESID 8 (G): H 8.500 8.500 8.842 -0.342 RESID 9 (N): N 118.840 118.840 116.529 2.311 RESID 9 (N): HA 3.430 3.430 4.860 -1.430 RESID 9 (N): C 175.460 175.460 174.819 0.641 RESID 9 (N): CA 53.400 53.400 51.640 1.760 RESID 9 (N): CB 38.780 38.780 38.979 -0.199 RESID 9 (N): H 8.280 8.280 7.981 0.299 RESID 10 (L): N 125.560 125.560 116.900 8.660 RESID 10 (L): HA 4.250 4.250 4.350 -0.100 RESID 10 (L): C 177.320 177.320 176.628 0.692 RESID 10 (L): CA 55.080 55.080 55.254 -0.174 RESID 10 (L): CB 42.110 42.110 42.187 -0.077 RESID 10 (L): H 6.850 6.850 8.212 -1.362 RESID 11 (Y): N 120.920 120.920 118.195 2.725 RESID 11 (Y): HA 4.350 4.350 4.464 -0.114 RESID 11 (Y): C 174.800 174.800 177.632 -2.832 RESID 11 (Y): CA 60.200 60.200 58.781 1.419 RESID 11 (Y): CB 38.520 38.520 40.373 -1.853 RESID 11 (Y): H 7.680 7.680 7.786 -0.106 RESID 12 (T): N 118.320 118.320 117.441 0.879 RESID 12 (T): HA 3.680 3.680 4.002 -0.322 RESID 12 (T): C 173.180 173.180 173.186 -0.006 RESID 12 (T): CA 65.310 65.310 65.511 -0.201 RESID 12 (T): CB 70.080 70.080 69.229 0.851 RESID 12 (T): H 8.320 8.320 8.574 -0.254 RESID 13 (A): N 111.540 111.540 118.360 -6.820 RESID 13 (A): HA 3.690 3.690 2.923 0.767 RESID 13 (A): CA 53.700 53.700 51.636 2.064 RESID 13 (A): H 8.150 8.150 7.548 0.602 RESID 14 (G): N 109.410 109.410 106.196 3.214 RESID 14 (G): C 173.310 173.310 174.295 -0.985 RESID 14 (G): CA 44.150 44.150 44.840 -0.690 RESID 14 (G): H 4.990 4.990 6.423 -1.433 RESID 15 (Q): N 115.720 115.720 118.596 -2.876 RESID 15 (Q): HA 4.410 4.410 4.162 0.248 RESID 15 (Q): C 176.310 176.310 177.366 -1.056 RESID 15 (Q): CA 55.570 55.570 55.994 -0.424 RESID 15 (Q): CB 31.180 31.180 29.211 1.969 RESID 15 (Q): H 7.170 7.170 7.843 -0.673 RESID 16 (C): N 118.020 118.020 119.401 -1.381 RESID 16 (C): HA 4.590 4.590 4.214 0.376 RESID 16 (C): C 176.730 176.730 176.818 -0.088 RESID 16 (C): CA 61.050 61.050 64.230 -3.180 RESID 16 (C): CB 28.600 28.600 27.794 0.806 RESID 16 (C): H 9.300 9.300 9.140 0.160 RESID 17 (T): N 113.910 113.910 113.574 0.336 RESID 17 (T): HA 3.180 3.180 4.235 -1.055 RESID 17 (T): C 174.260 174.260 176.203 -1.943 RESID 17 (T): CA 62.800 62.800 65.530 -2.730 RESID 17 (T): CB 69.000 69.000 68.395 0.605 RESID 17 (T): H 7.300 7.300 8.338 -1.038 RESID 18 (W): N 123.650 123.650 124.625 -0.975 RESID 18 (W): HA 4.380 4.380 4.376 0.004 RESID 18 (W): C 177.910 177.910 177.755 0.155 RESID 18 (W): CA 61.600 61.600 60.693 0.907 RESID 18 (W): CB 31.320 31.320 29.185 2.135 RESID 18 (W): H 6.640 6.640 7.290 -0.650 RESID 19 (Y): N 115.660 115.660 119.924 -4.264 RESID 19 (Y): HA 4.120 4.120 4.029 0.091 RESID 19 (Y): C 177.170 177.170 177.702 -0.532 RESID 19 (Y): CA 61.370 61.370 61.412 -0.042 RESID 19 (Y): CB 42.110 42.110 38.512 3.598 RESID 19 (Y): H 7.680 7.680 9.169 -1.489 RESID 20 (V): N 116.740 116.740 119.686 -2.946 RESID 20 (V): HA 3.030 3.030 3.474 -0.444 RESID 20 (V): C 176.410 176.410 177.736 -1.326 RESID 20 (V): CA 68.360 68.360 67.639 0.721 RESID 20 (V): CB 32.210 32.210 31.642 0.568 RESID 20 (V): H 7.450 7.450 8.778 -1.328 RESID 21 (Y): N 118.550 118.550 121.269 -2.719 RESID 21 (Y): HA 3.560 3.560 4.242 -0.682 RESID 21 (Y): C 176.490 176.490 177.060 -0.570 RESID 21 (Y): CA 63.990 63.990 61.224 2.766 RESID 21 (Y): CB 38.970 38.970 38.260 0.710 RESID 21 (Y): H 8.370 8.370 8.085 0.285 RESID 22 (D): N 115.760 115.760 118.537 -2.777 RESID 22 (D): HA 4.260 4.260 4.026 0.234 RESID 22 (D): C 169.690 169.690 178.370 -8.680 RESID 22 (D): CA 58.010 58.010 57.179 0.830 RESID 22 (D): CB 41.770 41.770 40.610 1.160 RESID 22 (D): H 6.880 6.880 7.693 -0.813 RESID 23 (K): N 121.790 121.790 117.540 4.250 RESID 23 (K): HA 3.610 3.610 3.734 -0.124 RESID 23 (K): C 178.360 178.360 178.403 -0.043 RESID 23 (K): CA 57.990 57.990 57.965 0.025 RESID 23 (K): CB 31.350 31.350 31.744 -0.393 RESID 23 (K): H 7.820 7.820 7.879 -0.059 RESID 24 (V): N 108.790 108.790 110.973 -2.183 RESID 24 (V): HA 4.390 4.390 4.161 0.229 RESID 24 (V): C 176.840 176.840 176.450 0.390 RESID 24 (V): CA 61.430 61.430 62.312 -0.882 RESID 24 (V): CB 31.690 31.690 31.795 -0.105 RESID 24 (V): H 7.590 7.590 7.715 -0.125 RESID 25 (G): N 110.620 110.620 107.685 2.935 RESID 25 (G): C 175.510 175.510 175.090 0.420 RESID 25 (G): CA 47.110 47.110 44.910 2.200 RESID 25 (G): H 7.680 7.680 7.438 0.242 RESID 26 (G): N 122.410 122.410 107.078 15.332 RESID 26 (G): C 174.470 174.470 174.001 0.469 RESID 26 (G): CA 46.440 46.440 44.727 1.713 RESID 26 (G): H 7.870 7.870 7.833 0.037 RESID 27 (E): N 116.720 116.720 119.341 -2.621 RESID 27 (E): HA 4.150 4.150 4.112 0.038 RESID 27 (E): C 175.810 175.810 176.352 -0.542 RESID 27 (E): CA 58.110 58.110 58.280 -0.170 RESID 27 (E): CB 30.500 30.500 30.357 0.143 RESID 27 (E): H 6.650 6.650 7.780 -1.130 RESID 28 (I): N 125.210 125.210 113.410 11.800 RESID 28 (I): HA 4.040 4.040 4.392 -0.352 RESID 28 (I): CA 60.160 60.160 60.203 -0.043 RESID 28 (I): CB 40.940 40.940 39.699 1.241 RESID 28 (I): H 6.330 6.330 7.551 -1.221 RESID 29 (G): C 174.050 174.050 175.008 -0.958 RESID 29 (G): CA 46.190 46.190 45.836 0.354 RESID 30 (S): N 115.530 115.530 115.234 0.296 RESID 30 (S): HA 4.140 4.140 2.932 1.208 RESID 30 (S): C 174.000 174.000 174.018 -0.018 RESID 30 (S): CA 60.180 60.180 60.076 0.104 RESID 30 (S): CB 65.150 65.150 61.586 3.564 RESID 30 (S): H 8.540 8.540 7.575 0.965 RESID 31 (T): N 124.440 124.440 114.859 9.581 RESID 31 (T): HA 4.460 4.460 4.470 -0.010 RESID 31 (T): C 175.390 175.390 174.515 0.875 RESID 31 (T): CA 61.350 61.350 59.981 1.369 RESID 31 (T): CB 69.190 69.190 69.349 -0.159 RESID 31 (T): H 7.070 7.070 8.096 -1.026 RESID 32 (W): N 121.120 121.120 120.586 0.534 RESID 32 (W): HA 4.470 4.470 4.505 -0.035 RESID 32 (W): C 175.720 175.720 176.148 -0.428 RESID 32 (W): CA 57.500 57.500 55.414 2.086 RESID 32 (W): CB 28.670 28.670 27.776 0.894 RESID 32 (W): H 7.750 7.750 7.325 0.425 RESID 33 (G): N 125.330 125.330 108.810 16.520 RESID 33 (G): C 175.520 175.520 174.109 1.411 RESID 33 (G): CA 46.390 46.390 45.697 0.693 RESID 33 (G): H 8.580 8.580 8.230 0.350 RESID 34 (N): N 118.870 118.870 121.606 -2.736 RESID 34 (N): HA 4.720 4.720 5.567 -0.847 RESID 34 (N): C 175.710 175.710 176.899 -1.189 RESID 34 (N): CA 54.630 54.630 51.810 2.820 RESID 34 (N): CB 40.050 40.050 41.513 -1.462 RESID 34 (N): H 8.780 8.780 8.489 0.291 RESID 35 (A): N 121.960 121.960 123.728 -1.768 RESID 35 (A): HA 2.920 2.920 3.516 -0.596 RESID 35 (A): C 169.710 169.710 178.893 -9.183 RESID 35 (A): CA 55.950 55.950 55.299 0.651 RESID 35 (A): CB 20.460 20.460 18.550 1.910 RESID 35 (A): H 8.750 8.750 8.605 0.145 RESID 36 (N): N 114.940 114.940 115.181 -0.241 RESID 36 (N): HA 4.170 4.170 4.630 -0.460 RESID 36 (N): C 175.200 175.200 175.675 -0.475 RESID 36 (N): CA 55.930 55.930 54.836 1.094 RESID 36 (N): CB 36.690 36.690 38.042 -1.352 RESID 36 (N): H 8.410 8.410 8.495 -0.085 RESID 37 (N): N 120.180 120.180 117.515 2.665 RESID 37 (N): HA 5.060 5.060 4.949 0.111 RESID 37 (N): C 176.530 176.530 175.967 0.563 RESID 37 (N): CA 54.250 54.250 52.315 1.935 RESID 37 (N): CB 41.720 41.720 39.358 2.362 RESID 37 (N): H 8.850 8.850 7.836 1.014 RESID 38 (W): N 118.410 118.410 123.429 -5.019 RESID 38 (W): HA 4.190 4.190 4.297 -0.107 RESID 38 (W): C 177.390 177.390 178.123 -0.733 RESID 38 (W): CA 63.450 63.450 62.562 0.888 RESID 38 (W): CB 29.680 29.680 28.772 0.908 RESID 38 (W): H 8.240 8.240 7.834 0.406 RESID 39 (A): N 118.400 118.400 119.975 -1.575 RESID 39 (A): HA 3.770 3.770 3.983 -0.213 RESID 39 (A): C 178.580 178.580 179.610 -1.030 RESID 39 (A): CA 56.760 56.760 55.553 1.207 RESID 39 (A): CB 18.020 18.020 17.514 0.506 RESID 39 (A): H 7.150 7.150 8.851 -1.701 RESID 40 (A): N 121.830 121.830 121.293 0.537 RESID 40 (A): HA 3.990 3.990 4.138 -0.148 RESID 40 (A): C 171.320 171.320 179.630 -8.310 RESID 40 (A): CA 55.610 55.610 54.594 1.016 RESID 40 (A): CB 18.840 18.840 18.297 0.543 RESID 40 (A): H 8.060 8.060 7.696 0.364 RESID 41 (A): N 122.200 122.200 120.991 1.209 RESID 41 (A): HA 3.630 3.630 3.908 -0.278 RESID 41 (A): C 170.110 170.110 179.125 -9.015 RESID 41 (A): CA 55.240 55.240 54.941 0.299 RESID 41 (A): CB 18.020 18.020 18.677 -0.657 RESID 41 (A): H 8.250 8.250 8.407 -0.157 RESID 42 (A): N 119.600 119.600 120.724 -1.124 RESID 42 (A): HA 3.270 3.270 3.243 0.027 RESID 42 (A): C 170.160 170.160 179.633 -9.473 RESID 42 (A): CA 55.480 55.480 54.842 0.638 RESID 42 (A): CB 19.890 19.890 18.049 1.841 RESID 42 (A): H 7.710 7.710 8.696 -0.986 RESID 43 (Q): N 118.750 118.750 118.273 0.477 RESID 43 (Q): HA 4.340 4.340 3.980 0.360 RESID 43 (Q): C 170.980 170.980 178.999 -8.019 RESID 43 (Q): CA 60.200 60.200 58.188 2.013 RESID 43 (Q): CB 29.710 29.710 28.881 0.829 RESID 43 (Q): H 7.880 7.880 7.803 0.077 RESID 44 (G): N 125.760 125.760 106.521 19.239 RESID 44 (G): C 174.300 174.300 175.118 -0.818 RESID 44 (G): CA 47.660 47.660 46.081 1.579 RESID 44 (G): H 8.010 8.010 7.754 0.256 RESID 45 (A): N 121.480 121.480 122.621 -1.141 RESID 45 (A): HA 4.620 4.620 4.259 0.361 RESID 45 (A): C 177.190 177.190 177.303 -0.113 RESID 45 (A): CA 52.680 52.680 52.364 0.316 RESID 45 (A): CB 20.560 20.560 19.078 1.482 RESID 45 (A): H 7.540 7.540 7.635 -0.095 RESID 46 (G): N 123.690 123.690 104.653 19.037 RESID 46 (G): C 174.980 174.980 174.471 0.509 RESID 46 (G): CA 46.540 46.540 44.588 1.952 RESID 46 (G): H 7.680 7.680 7.062 0.618 RESID 47 (F): N 119.960 119.960 120.308 -0.348 RESID 47 (F): HA 4.620 4.620 4.761 -0.141 RESID 47 (F): C 176.120 176.120 175.798 0.322 RESID 47 (F): CA 59.000 59.000 54.836 4.164 RESID 47 (F): CB 40.350 40.350 39.319 1.031 RESID 47 (F): H 8.280 8.280 7.970 0.310 RESID 48 (T): N 120.680 120.680 119.186 1.494 RESID 48 (T): HA 4.190 4.190 4.412 -0.222 RESID 48 (T): C 173.000 173.000 173.072 -0.072 RESID 48 (T): CA 65.150 65.150 61.766 3.384 RESID 48 (T): CB 70.530 70.530 67.682 2.848 RESID 48 (T): H 9.260 9.260 8.709 0.551 RESID 49 (V): N 111.320 111.320 124.943 -13.623 RESID 49 (V): HA 5.380 5.380 4.656 0.724 RESID 49 (V): C 175.570 175.570 174.143 1.427 RESID 49 (V): CA 61.510 61.510 60.021 1.489 RESID 49 (V): CB 34.960 34.960 33.793 1.167 RESID 49 (V): H 8.560 8.560 8.097 0.463 RESID 50 (N): N 125.000 125.000 125.717 -0.717 RESID 50 (N): HA 4.800 4.800 5.148 -0.348 RESID 50 (N): C 174.270 174.270 173.614 0.656 RESID 50 (N): CA 53.430 53.430 52.543 0.887 RESID 50 (N): CB 39.100 39.100 41.193 -2.093 RESID 50 (N): H 9.010 9.010 8.447 0.563 RESID 51 (H): N 114.650 114.650 115.096 -0.446 RESID 51 (H): HA 5.760 5.760 5.104 0.656 RESID 51 (H): C 174.060 174.060 173.089 0.971 RESID 51 (H): CA 56.360 56.360 55.992 0.368 RESID 51 (H): CB 29.980 29.980 30.004 -0.024 RESID 51 (H): H 8.550 8.550 8.372 0.178 RESID 52 (T): N 119.910 119.910 118.119 1.791 RESID 52 (T): HA 4.600 4.600 4.621 -0.021 RESID 52 (T): CA 60.140 60.140 59.399 0.741 RESID 52 (T): CB 71.890 71.890 70.392 1.498 RESID 52 (T): H 8.500 8.500 7.439 1.061 RESID 53 (P): HA 2.920 2.920 4.233 -1.313 RESID 53 (P): C 175.410 175.410 175.736 -0.326 RESID 53 (P): CA 62.460 62.460 62.749 -0.289 RESID 53 (P): CB 33.410 33.410 32.197 1.213 RESID 54 (S): N 108.990 108.990 115.236 -6.246 RESID 54 (S): HA 4.300 4.300 4.556 -0.256 RESID 54 (S): C 172.380 172.380 172.978 -0.598 RESID 54 (S): CA 58.270 58.270 56.508 1.762 RESID 54 (S): CB 66.620 66.620 65.561 1.059 RESID 54 (S): H 6.000 6.000 8.097 -2.097 RESID 55 (K): N 124.470 124.470 123.903 0.567 RESID 55 (K): HA 3.500 3.500 3.806 -0.306 RESID 55 (K): C 177.150 177.150 177.489 -0.339 RESID 55 (K): CA 59.850 59.850 57.651 2.199 RESID 55 (K): CB 33.010 33.010 31.799 1.211 RESID 55 (K): H 8.860 8.860 8.716 0.144 RESID 56 (G): N 116.710 116.710 114.067 2.643 RESID 56 (G): C 173.430 173.430 173.402 0.028 RESID 56 (G): CA 45.600 45.600 44.814 0.786 RESID 56 (G): H 8.950 8.950 8.624 0.326 RESID 57 (A): N 118.940 118.940 122.027 -3.087 RESID 57 (A): HA 4.630 4.630 4.843 -0.213 RESID 57 (A): C 174.570 174.570 175.422 -0.852 RESID 57 (A): CA 51.840 51.840 50.401 1.440 RESID 57 (A): CB 20.960 20.960 21.480 -0.520 RESID 57 (A): H 7.420 7.420 7.752 -0.332 RESID 58 (I): N 117.340 117.340 115.594 1.746 RESID 58 (I): HA 4.720 4.720 4.803 -0.083 RESID 58 (I): C 176.920 176.920 174.595 2.325 RESID 58 (I): CA 60.910 60.910 60.045 0.865 RESID 58 (I): CB 41.820 41.820 42.592 -0.772 RESID 58 (I): H 8.350 8.350 8.424 -0.074 RESID 59 (L): N 112.330 112.330 120.300 -7.970 RESID 59 (L): HA 4.220 4.220 5.008 -0.788 RESID 59 (L): C 174.530 174.530 175.234 -0.704 RESID 59 (L): CA 56.430 56.430 53.074 3.356 RESID 59 (L): CB 44.160 44.160 45.795 -1.635 RESID 59 (L): H 8.430 8.430 8.026 0.404 RESID 60 (Q): N 111.170 111.170 119.322 -8.152 RESID 60 (Q): HA 4.970 4.970 5.020 -0.050 RESID 60 (Q): C 172.980 172.980 174.487 -1.507 RESID 60 (Q): CA 56.720 56.720 55.594 1.126 RESID 60 (Q): CB 30.950 30.950 31.201 -0.251 RESID 60 (Q): H 9.490 9.490 8.321 1.169 RESID 61 (S): N 118.550 118.550 122.701 -4.151 RESID 61 (S): HA 4.940 4.940 4.763 0.177 RESID 61 (S): C 174.370 174.370 175.598 -1.228 RESID 61 (S): CA 56.570 56.570 57.316 -0.746 RESID 61 (S): CB 67.130 67.130 64.195 2.935 RESID 61 (S): H 8.800 8.800 8.742 0.058 RESID 62 (S): N 120.910 120.910 114.158 6.752 RESID 62 (S): HA 4.540 4.540 4.162 0.378 RESID 62 (S): C 173.560 173.560 173.969 -0.409 RESID 62 (S): CA 59.270 59.270 60.701 -1.431 RESID 62 (S): CB 64.390 64.390 62.343 2.047 RESID 62 (S): H 8.900 8.900 8.420 0.480 RESID 63 (E): N 121.810 121.810 121.885 -0.075 RESID 63 (E): HA 4.220 4.220 4.508 -0.288 RESID 63 (E): C 176.030 176.030 176.472 -0.442 RESID 63 (E): CA 57.840 57.840 56.261 1.579 RESID 63 (E): CB 32.170 32.170 30.628 1.542 RESID 63 (E): H 8.040 8.040 7.540 0.500 RESID 64 (G): N 125.900 125.900 109.088 16.812 RESID 64 (G): CA 45.490 45.490 44.382 1.108 RESID 64 (G): H 8.200 8.200 8.177 0.023 RESID 65 (P): HA 4.040 4.040 4.183 -0.143 RESID 65 (P): C 177.870 177.870 176.649 1.221 RESID 65 (P): CA 65.610 65.610 64.853 0.757 RESID 65 (P): CB 32.160 32.160 31.988 0.172 RESID 66 (F): N 112.970 112.970 116.236 -3.266 RESID 66 (F): HA 4.920 4.920 4.732 0.188 RESID 66 (F): C 176.190 176.190 175.731 0.459 RESID 66 (F): CA 57.420 57.420 57.997 -0.577 RESID 66 (F): CB 42.360 42.360 39.764 2.596 RESID 66 (F): H 8.490 8.490 8.418 0.072 RESID 67 (G): N 124.370 124.370 107.422 16.948 RESID 67 (G): C 172.480 172.480 173.168 -0.688 RESID 67 (G): CA 46.860 46.860 44.659 2.201 RESID 67 (G): H 6.940 6.940 7.748 -0.808 RESID 68 (H): N 117.820 117.820 118.835 -1.015 RESID 68 (H): HA 5.020 5.020 4.919 0.101 RESID 68 (H): C 173.790 173.790 173.558 0.232 RESID 68 (H): CA 58.230 58.230 55.929 2.301 RESID 68 (H): CB 36.120 36.120 31.375 4.745 RESID 68 (H): H 8.590 8.590 8.246 0.344 RESID 69 (V): N 116.830 116.830 118.323 -1.493 RESID 69 (V): HA 5.320 5.320 4.552 0.768 RESID 69 (V): C 173.060 173.060 173.484 -0.424 RESID 69 (V): CA 58.940 58.940 59.275 -0.335 RESID 69 (V): CB 37.700 37.700 32.279 5.421 RESID 69 (V): H 6.040 6.040 7.717 -1.677 RESID 70 (A): N 120.820 120.820 128.869 -8.049 RESID 70 (A): HA 4.510 4.510 4.539 -0.029 RESID 70 (A): C 173.870 173.870 175.966 -2.096 RESID 70 (A): CA 51.560 51.560 50.155 1.405 RESID 70 (A): CB 26.390 26.390 21.326 5.064 RESID 70 (A): H 8.890 8.890 7.986 0.904 RESID 71 (Y): N 121.640 121.640 126.185 -4.545 RESID 71 (Y): HA 4.890 4.890 4.367 0.523 RESID 71 (Y): C 174.620 174.620 174.616 0.004 RESID 71 (Y): CA 58.140 58.140 58.269 -0.129 RESID 71 (Y): CB 42.850 42.850 39.361 3.489 RESID 71 (Y): H 9.310 9.310 8.329 0.981 RESID 72 (V): N 126.010 126.010 128.247 -2.237 RESID 72 (V): HA 3.880 3.880 3.915 -0.035 RESID 72 (V): C 174.250 174.250 176.022 -1.772 RESID 72 (V): CA 64.970 64.970 62.398 2.572 RESID 72 (V): CB 31.470 31.470 30.121 1.349 RESID 72 (V): H 8.230 8.230 8.602 -0.372 RESID 73 (E): N 112.690 112.690 128.079 -15.389 RESID 73 (E): HA 4.250 4.250 4.097 0.153 RESID 73 (E): C 178.020 178.020 176.238 1.782 RESID 73 (E): CA 58.400 58.400 58.616 -0.216 RESID 73 (E): CB 31.050 31.050 30.555 0.495 RESID 73 (E): H 8.820 8.820 8.371 0.449 RESID 74 (S): N 125.880 125.880 108.739 17.141 RESID 74 (S): HA 4.330 4.330 4.463 -0.133 RESID 74 (S): C 172.030 172.030 171.559 0.471 RESID 74 (S): CA 59.220 59.220 57.723 1.497 RESID 74 (S): CB 65.620 65.620 64.950 0.670 RESID 74 (S): H 7.900 7.900 7.579 0.321 RESID 75 (V): N 122.760 122.760 122.267 0.493 RESID 75 (V): HA 4.320 4.320 4.285 0.035 RESID 75 (V): C 176.270 176.270 174.519 1.751 RESID 75 (V): CA 63.380 63.380 60.550 2.830 RESID 75 (V): CB 32.750 32.750 33.087 -0.336 RESID 75 (V): H 8.400 8.400 8.395 0.005 RESID 76 (N): N 125.270 125.270 126.684 -1.414 RESID 76 (N): HA 4.790 4.790 4.800 -0.010 RESID 76 (N): CA 54.260 54.260 53.391 0.869 RESID 76 (N): CB 39.960 39.960 39.904 0.056 RESID 76 (N): H 9.080 9.080 8.835 0.245 RESID 77 (S): HA 4.130 4.130 4.343 -0.213 RESID 77 (S): C 174.410 174.410 174.725 -0.315 RESID 77 (S): CA 62.670 62.670 60.747 1.923 RESID 77 (S): CB 63.600 63.600 63.107 0.493 RESID 78 (D): N 118.590 118.590 120.205 -1.615 RESID 78 (D): HA 4.580 4.580 4.711 -0.131 RESID 78 (D): C 176.790 176.790 176.776 0.014 RESID 78 (D): CA 53.960 53.960 53.834 0.126 RESID 78 (D): CB 40.880 40.880 40.302 0.578 RESID 78 (D): H 7.980 7.980 8.102 -0.122 RESID 79 (G): N 109.220 109.220 106.353 2.867 RESID 79 (G): C 173.470 173.470 173.240 0.230 RESID 79 (G): CA 46.050 46.050 45.038 1.012 RESID 79 (G): H 8.180 8.180 7.978 0.202 RESID 80 (S): N 114.200 114.200 117.823 -3.623 RESID 80 (S): HA 4.350 4.350 4.709 -0.359 RESID 80 (S): C 172.630 172.630 173.669 -1.039 RESID 80 (S): CA 59.580 59.580 58.504 1.076 RESID 80 (S): CB 65.710 65.710 64.187 1.523 RESID 80 (S): H 7.930 7.930 7.606 0.324 RESID 81 (V): N 118.060 118.060 125.128 -7.068 RESID 81 (V): HA 4.690 4.690 4.264 0.426 RESID 81 (V): C 175.220 175.220 175.307 -0.087 RESID 81 (V): CA 61.980 61.980 61.597 0.383 RESID 81 (V): CB 36.810 36.810 33.148 3.662 RESID 81 (V): H 8.820 8.820 9.202 -0.382 RESID 82 (T): N 125.170 125.170 125.235 -0.065 RESID 82 (T): HA 5.190 5.190 4.568 0.622 RESID 82 (T): C 174.150 174.150 173.883 0.267 RESID 82 (T): CA 63.440 63.440 63.163 0.276 RESID 82 (T): CB 70.520 70.520 68.623 1.897 RESID 82 (T): H 9.020 9.020 8.640 0.380 RESID 83 (I): N 120.970 120.970 123.395 -2.425 RESID 83 (I): HA 5.640 5.640 5.000 0.640 RESID 83 (I): C 175.030 175.030 174.075 0.955 RESID 83 (I): CA 59.440 59.440 58.929 0.511 RESID 83 (I): CB 42.170 42.170 41.329 0.841 RESID 83 (I): H 9.280 9.280 7.819 1.461 RESID 84 (S): N 115.430 115.430 117.648 -2.218 RESID 84 (S): HA 5.590 5.590 4.986 0.604 RESID 84 (S): C 173.130 173.130 173.144 -0.014 RESID 84 (S): CA 58.050 58.050 57.445 0.605 RESID 84 (S): CB 67.140 67.140 64.910 2.229 RESID 84 (S): H 9.600 9.600 9.006 0.594 RESID 85 (E): N 117.660 117.660 126.373 -8.713 RESID 85 (E): HA 5.180 5.180 5.146 0.034 RESID 85 (E): C 171.780 171.780 174.143 -2.363 RESID 85 (E): CA 54.880 54.880 54.918 -0.038 RESID 85 (E): CB 33.540 33.540 33.390 0.150 RESID 85 (E): H 8.800 8.800 8.164 0.636 RESID 86 (M): N 118.950 118.950 124.717 -5.767 RESID 86 (M): HA 5.250 5.250 4.370 0.880 RESID 86 (M): C 175.010 175.010 176.506 -1.496 RESID 86 (M): CA 53.880 53.880 55.400 -1.520 RESID 86 (M): CB 38.240 38.240 33.898 4.342 RESID 86 (M): H 8.490 8.490 8.816 -0.326 RESID 87 (N): N 116.670 116.670 124.926 -8.256 RESID 87 (N): HA 4.190 4.190 4.290 -0.100 RESID 87 (N): C 174.810 174.810 176.065 -1.255 RESID 87 (N): CA 54.520 54.520 56.459 -1.939 RESID 87 (N): CB 39.330 39.330 37.339 1.991 RESID 87 (N): H 8.250 8.250 8.809 -0.559 RESID 88 (Y): N 119.600 119.600 117.427 2.173 RESID 88 (Y): HA 4.290 4.290 4.012 0.278 RESID 88 (Y): C 175.620 175.620 174.579 1.041 RESID 88 (Y): CA 60.720 60.720 60.811 -0.091 RESID 88 (Y): CB 41.430 41.430 37.633 3.797 RESID 88 (Y): H 8.940 8.940 8.745 0.195 RESID 89 (S): N 113.120 113.120 116.235 -3.115 RESID 89 (S): HA 4.320 4.320 4.472 -0.152 RESID 89 (S): C 174.860 174.860 173.532 1.328 RESID 89 (S): CA 58.690 58.690 58.205 0.485 RESID 89 (S): CB 65.140 65.140 64.228 0.912 RESID 89 (S): H 8.060 8.060 8.101 -0.041 RESID 90 (G): N 110.450 110.450 111.862 -1.412 RESID 90 (G): C 174.680 174.680 173.795 0.885 RESID 90 (G): CA 45.950 45.950 45.541 0.409 RESID 90 (G): H 8.180 8.180 7.795 0.385 RESID 91 (G): N 108.710 108.710 112.111 -3.401 RESID 91 (G): CA 45.880 45.880 43.458 2.422 RESID 91 (G): H 8.330 8.330 8.563 -0.233 RESID 92 (P): HA 4.040 4.040 4.482 -0.442 RESID 92 (P): C 177.930 177.930 176.303 1.627 RESID 92 (P): CA 64.710 64.710 63.193 1.517 RESID 92 (P): CB 32.690 32.690 32.083 0.607 RESID 93 (F): N 113.220 113.220 117.549 -4.329 RESID 93 (F): HA 4.480 4.480 4.127 0.353 RESID 93 (F): C 174.490 174.490 175.629 -1.139 RESID 93 (F): CA 62.890 62.890 58.988 3.902 RESID 93 (F): CB 37.410 37.410 36.968 0.442 RESID 93 (F): H 8.350 8.350 8.016 0.334 RESID 94 (S): N 115.680 115.680 117.768 -2.088 RESID 94 (S): HA 4.620 4.620 4.493 0.127 RESID 94 (S): C 174.290 174.290 173.707 0.583 RESID 94 (S): CA 59.150 59.150 58.687 0.463 RESID 94 (S): CB 64.690 64.690 62.603 2.087 RESID 94 (S): H 7.980 7.980 8.015 -0.035 RESID 95 (V): N 112.520 112.520 127.803 -15.283 RESID 95 (V): HA 4.830 4.830 3.907 0.923 RESID 95 (V): C 175.770 175.770 175.143 0.627 RESID 95 (V): CA 62.520 62.520 62.837 -0.317 RESID 95 (V): CB 34.010 34.010 31.971 2.039 RESID 95 (V): H 8.840 8.840 7.858 0.982 RESID 96 (S): N 122.260 122.260 126.765 -4.505 RESID 96 (S): HA 4.810 4.810 4.507 0.303 RESID 96 (S): C 172.250 172.250 173.535 -1.285 RESID 96 (S): CA 58.080 58.080 57.989 0.091 RESID 96 (S): CB 66.590 66.590 63.096 3.494 RESID 96 (S): H 9.190 9.190 9.118 0.072 RESID 97 (S): N 112.810 112.810 122.727 -9.917 RESID 97 (S): HA 5.620 5.620 4.353 1.267 RESID 97 (S): C 174.130 174.130 174.590 -0.460 RESID 97 (S): CA 57.260 57.260 59.813 -2.553 RESID 97 (S): CB 66.740 66.740 63.521 3.219 RESID 97 (S): H 8.290 8.290 8.329 -0.039 RESID 98 (R): N 122.640 122.640 127.376 -4.736 RESID 98 (R): HA 4.650 4.650 4.723 -0.073 RESID 98 (R): C 174.030 174.030 175.143 -1.113 RESID 98 (R): CA 56.640 56.640 55.110 1.530 RESID 98 (R): CB 36.240 36.240 33.810 2.430 RESID 98 (R): H 8.380 8.380 8.137 0.243 RESID 99 (T): N 118.220 118.220 118.011 0.209 RESID 99 (T): HA 5.280 5.280 4.985 0.295 RESID 99 (T): C 173.930 173.930 173.561 0.369 RESID 99 (T): CA 62.820 62.820 61.361 1.459 RESID 99 (T): CB 71.360 71.360 70.324 1.036 RESID 99 (T): H 8.650 8.650 8.319 0.331 RESID 100 (I): N 112.130 112.130 127.936 -15.806 RESID 100 (I): HA 4.290 4.290 4.406 -0.116 RESID 100 (I): C 175.190 175.190 175.300 -0.110 RESID 100 (I): CA 60.340 60.340 58.399 1.941 RESID 100 (I): CB 40.390 40.390 37.847 2.542 RESID 100 (I): H 9.560 9.560 9.043 0.517 RESID 101 (S): N 121.940 121.940 123.463 -1.523 RESID 101 (S): HA 4.120 4.120 4.504 -0.384 RESID 101 (S): C 174.230 174.230 175.776 -1.546 RESID 101 (S): CA 59.450 59.450 57.221 2.229 RESID 101 (S): CB 65.410 65.410 64.884 0.526 RESID 101 (S): H 8.860 8.860 8.839 0.021 RESID 102 (A): N 123.870 123.870 130.471 -6.601 RESID 102 (A): HA 3.910 3.910 4.063 -0.153 RESID 102 (A): C 170.440 170.440 179.629 -9.189 RESID 102 (A): CA 56.360 56.360 54.903 1.457 RESID 102 (A): CB 19.430 19.430 18.559 0.871 RESID 102 (A): H 8.860 8.860 8.912 -0.052 RESID 103 (S): N 109.980 109.980 113.637 -3.657 RESID 103 (S): HA 4.200 4.200 4.077 0.123 RESID 103 (S): C 176.050 176.050 176.834 -0.784 RESID 103 (S): CA 61.680 61.680 61.178 0.502 RESID 103 (S): CB 63.640 63.640 63.124 0.516 RESID 103 (S): H 8.180 8.180 7.889 0.291 RESID 104 (E): N 121.250 121.250 120.964 0.286 RESID 104 (E): HA 4.260 4.260 4.408 -0.148 RESID 104 (E): C 178.240 178.240 178.723 -0.483 RESID 104 (E): CA 57.960 57.960 58.218 -0.258 RESID 104 (E): CB 32.210 32.210 29.682 2.528 RESID 104 (E): H 7.560 7.560 7.626 -0.066 RESID 105 (A): N 121.520 121.520 122.608 -1.088 RESID 105 (A): HA 4.060 4.060 4.452 -0.392 RESID 105 (A): C 170.230 170.230 179.784 -9.554 RESID 105 (A): CA 57.080 57.080 54.709 2.371 RESID 105 (A): CB 19.320 19.320 18.117 1.203 RESID 105 (A): H 8.280 8.280 8.501 -0.221 RESID 106 (G): N 121.950 121.950 106.524 15.426 RESID 106 (G): C 174.110 174.110 175.130 -1.020 RESID 106 (G): CA 46.780 46.780 46.589 0.191 RESID 106 (G): H 8.360 8.360 8.284 0.076 RESID 107 (N): N 117.130 117.130 116.550 0.580 RESID 107 (N): HA 4.480 4.480 4.453 0.027 RESID 107 (N): C 175.110 175.110 174.253 0.857 RESID 107 (N): CA 54.220 54.220 52.757 1.463 RESID 107 (N): CB 38.890 38.890 39.498 -0.608 RESID 107 (N): H 7.830 7.830 7.931 -0.101 RESID 108 (Y): N 117.300 117.300 120.870 -3.570 RESID 108 (Y): HA 4.620 4.620 4.920 -0.300 RESID 108 (Y): C 174.810 174.810 176.123 -1.313 RESID 108 (Y): CA 58.700 58.700 59.136 -0.436 RESID 108 (Y): CB 41.260 41.260 38.415 2.845 RESID 108 (Y): H 7.020 7.020 7.111 -0.091 RESID 109 (N): N 117.260 117.260 121.911 -4.651 RESID 109 (N): HA 5.020 5.020 5.206 -0.186 RESID 109 (N): C 173.590 173.590 174.242 -0.652 RESID 109 (N): CA 53.140 53.140 53.273 -0.133 RESID 109 (N): CB 41.590 41.590 40.201 1.389 RESID 109 (N): H 7.910 7.910 8.621 -0.711 RESID 110 (Y): N 117.410 117.410 113.932 3.478 RESID 110 (Y): HA 5.300 5.300 5.090 0.210 RESID 110 (Y): C 174.450 174.450 173.217 1.233 RESID 110 (Y): CA 57.740 57.740 56.333 1.407 RESID 110 (Y): CB 41.580 41.580 40.699 0.881 RESID 110 (Y): H 9.340 9.340 8.464 0.876 RESID 111 (I): N 123.080 123.080 118.440 4.640 RESID 111 (I): HA 4.360 4.360 4.500 -0.140 RESID 111 (I): C 175.250 175.250 173.868 1.382 RESID 111 (I): CA 61.530 61.530 59.905 1.625 RESID 111 (I): CB 40.560 40.560 39.666 0.894 RESID 111 (I): H 9.320 9.320 8.378 0.942 RESID 112 (H): N 109.020 109.020 123.843 -14.823 RESID 112 (H): HA 4.560 4.560 4.727 -0.167 RESID 112 (H): C 173.980 173.980 174.327 -0.347 RESID 112 (H): CA 57.550 57.550 53.711 3.839 RESID 112 (H): CB 31.350 31.350 31.763 -0.413 RESID 112 (H): H 8.710 8.710 7.474 1.236 N HA C CA CB H RESID 4 (I): -3.665 -0.173 0.636 1.212 0.126 -0.010 RESID 5 (S): -4.331 ----- -0.515 1.460 2.265 -0.447 RESID 6 (H): ----- 0.431 ----- -1.288 2.397 ----- RESID 7 (S): 3.086 -0.368 -0.070 1.925 -0.084 0.117 RESID 8 (G): 0.805 ----- -1.019 -0.205 ----- -0.342 RESID 9 (N): 2.311 -1.430 0.641 1.760 -0.199 0.299 RESID 10 (L): 8.660 -0.100 0.692 -0.174 -0.077 -1.362 RESID 11 (Y): 2.725 -0.114 -2.832 1.419 -1.853 -0.106 RESID 12 (T): 0.879 -0.322 -0.006 -0.201 0.851 -0.254 RESID 13 (A): -6.820 0.767 ----- 2.064 ----- 0.602 RESID 14 (G): 3.214 ----- -0.985 -0.690 ----- -1.433 RESID 15 (Q): -2.876 0.248 -1.056 -0.424 1.969 -0.673 RESID 16 (C): -1.381 0.376 -0.088 -3.180 0.806 0.160 RESID 17 (T): 0.336 -1.055 -1.943 -2.730 0.605 -1.038 RESID 18 (W): -0.975 0.004 0.155 0.907 2.135 -0.650 RESID 19 (Y): -4.264 0.091 -0.532 -0.042 3.598 -1.489 RESID 20 (V): -2.946 -0.444 -1.326 0.721 0.568 -1.328 RESID 21 (Y): -2.719 -0.682 -0.570 2.766 0.710 0.285 RESID 22 (D): -2.777 0.234 -8.680 0.830 1.160 -0.813 RESID 23 (K): 4.250 -0.124 -0.043 0.025 -0.393 -0.059 RESID 24 (V): -2.183 0.229 0.390 -0.882 -0.105 -0.125 RESID 25 (G): 2.935 ----- 0.420 2.200 ----- 0.242 RESID 26 (G): 15.332 ----- 0.469 1.713 ----- 0.037 RESID 27 (E): -2.621 0.038 -0.542 -0.170 0.143 -1.130 RESID 28 (I): 11.800 -0.352 ----- -0.043 1.241 -1.221 RESID 29 (G): ----- ----- -0.958 0.354 ----- ----- RESID 30 (S): 0.296 1.208 -0.018 0.104 3.564 0.965 RESID 31 (T): 9.581 -0.010 0.875 1.369 -0.159 -1.026 RESID 32 (W): 0.534 -0.035 -0.428 2.086 0.894 0.425 RESID 33 (G): 16.520 ----- 1.411 0.693 ----- 0.350 RESID 34 (N): -2.736 -0.847 -1.189 2.820 -1.462 0.291 RESID 35 (A): -1.768 -0.596 -9.183 0.651 1.910 0.145 RESID 36 (N): -0.241 -0.460 -0.475 1.094 -1.352 -0.085 RESID 37 (N): 2.665 0.111 0.563 1.935 2.362 1.014 RESID 38 (W): -5.019 -0.107 -0.733 0.888 0.908 0.406 RESID 39 (A): -1.575 -0.213 -1.030 1.207 0.506 -1.701 RESID 40 (A): 0.537 -0.148 -8.310 1.016 0.543 0.364 RESID 41 (A): 1.209 -0.278 -9.015 0.299 -0.657 -0.157 RESID 42 (A): -1.124 0.027 -9.473 0.638 1.841 -0.986 RESID 43 (Q): 0.477 0.360 -8.019 2.013 0.829 0.077 RESID 44 (G): 19.239 ----- -0.818 1.579 ----- 0.256 RESID 45 (A): -1.141 0.361 -0.113 0.316 1.482 -0.095 RESID 46 (G): 19.037 ----- 0.509 1.952 ----- 0.618 RESID 47 (F): -0.348 -0.141 0.322 4.164 1.031 0.310 RESID 48 (T): 1.494 -0.222 -0.072 3.384 2.848 0.551 RESID 49 (V): -13.623 0.724 1.427 1.489 1.167 0.463 RESID 50 (N): -0.717 -0.348 0.656 0.887 -2.093 0.563 RESID 51 (H): -0.446 0.656 0.971 0.368 -0.024 0.178 RESID 52 (T): 1.791 -0.021 ----- 0.741 1.498 1.061 RESID 53 (P): ----- -1.313 -0.326 -0.289 1.213 ----- RESID 54 (S): -6.246 -0.256 -0.598 1.762 1.059 -2.097 RESID 55 (K): 0.567 -0.306 -0.339 2.199 1.211 0.144 RESID 56 (G): 2.643 ----- 0.028 0.786 ----- 0.326 RESID 57 (A): -3.087 -0.213 -0.852 1.440 -0.520 -0.332 RESID 58 (I): 1.746 -0.083 2.325 0.865 -0.772 -0.074 RESID 59 (L): -7.970 -0.788 -0.704 3.356 -1.635 0.404 RESID 60 (Q): -8.152 -0.050 -1.507 1.126 -0.251 1.169 RESID 61 (S): -4.151 0.177 -1.228 -0.746 2.935 0.058 RESID 62 (S): 6.752 0.378 -0.409 -1.431 2.047 0.480 RESID 63 (E): -0.075 -0.288 -0.442 1.579 1.542 0.500 RESID 64 (G): 16.812 ----- ----- 1.108 ----- 0.023 RESID 65 (P): ----- -0.143 1.221 0.757 0.172 ----- RESID 66 (F): -3.266 0.188 0.459 -0.577 2.596 0.072 RESID 67 (G): 16.948 ----- -0.688 2.201 ----- -0.808 RESID 68 (H): -1.015 0.101 0.232 2.301 4.745 0.344 RESID 69 (V): -1.493 0.768 -0.424 -0.335 5.421 -1.677 RESID 70 (A): -8.049 -0.029 -2.096 1.405 5.064 0.904 RESID 71 (Y): -4.545 0.523 0.004 -0.129 3.489 0.981 RESID 72 (V): -2.237 -0.035 -1.772 2.572 1.349 -0.372 RESID 73 (E): -15.389 0.153 1.782 -0.216 0.495 0.449 RESID 74 (S): 17.141 -0.133 0.471 1.497 0.670 0.321 RESID 75 (V): 0.493 0.035 1.751 2.830 -0.336 0.005 RESID 76 (N): -1.414 -0.010 ----- 0.869 0.056 0.245 RESID 77 (S): ----- -0.213 -0.315 1.923 0.493 ----- RESID 78 (D): -1.615 -0.131 0.014 0.126 0.578 -0.122 RESID 79 (G): 2.867 ----- 0.230 1.012 ----- 0.202 RESID 80 (S): -3.623 -0.359 -1.039 1.076 1.523 0.324 RESID 81 (V): -7.068 0.426 -0.087 0.383 3.662 -0.382 RESID 82 (T): -0.065 0.622 0.267 0.276 1.897 0.380 RESID 83 (I): -2.425 0.640 0.955 0.511 0.841 1.461 RESID 84 (S): -2.218 0.604 -0.014 0.605 2.229 0.594 RESID 85 (E): -8.713 0.034 -2.363 -0.038 0.150 0.636 RESID 86 (M): -5.767 0.880 -1.496 -1.520 4.342 -0.326 RESID 87 (N): -8.256 -0.100 -1.255 -1.939 1.991 -0.559 RESID 88 (Y): 2.173 0.278 1.041 -0.091 3.797 0.195 RESID 89 (S): -3.115 -0.152 1.328 0.485 0.912 -0.041 RESID 90 (G): -1.412 ----- 0.885 0.409 ----- 0.385 RESID 91 (G): -3.401 ----- ----- 2.422 ----- -0.233 RESID 92 (P): ----- -0.442 1.627 1.517 0.607 ----- RESID 93 (F): -4.329 0.353 -1.139 3.902 0.442 0.334 RESID 94 (S): -2.088 0.127 0.583 0.463 2.087 -0.035 RESID 95 (V): -15.283 0.923 0.627 -0.317 2.039 0.982 RESID 96 (S): -4.505 0.303 -1.285 0.091 3.494 0.072 RESID 97 (S): -9.917 1.267 -0.460 -2.553 3.219 -0.039 RESID 98 (R): -4.736 -0.073 -1.113 1.530 2.430 0.243 RESID 99 (T): 0.209 0.295 0.369 1.459 1.036 0.331 RESID 100 (I): -15.806 -0.116 -0.110 1.941 2.542 0.517 RESID 101 (S): -1.523 -0.384 -1.546 2.229 0.526 0.021 RESID 102 (A): -6.601 -0.153 -9.189 1.457 0.871 -0.052 RESID 103 (S): -3.657 0.123 -0.784 0.502 0.516 0.291 RESID 104 (E): 0.286 -0.148 -0.483 -0.258 2.528 -0.066 RESID 105 (A): -1.088 -0.392 -9.554 2.371 1.203 -0.221 RESID 106 (G): 15.426 ----- -1.020 0.191 ----- 0.076 RESID 107 (N): 0.580 0.027 0.857 1.463 -0.608 -0.101 RESID 108 (Y): -3.570 -0.300 -1.313 -0.436 2.845 -0.091 RESID 109 (N): -4.651 -0.186 -0.652 -0.133 1.389 -0.711 RESID 110 (Y): 3.478 0.210 1.233 1.407 0.881 0.876 RESID 111 (I): 4.640 -0.140 1.382 1.625 0.894 0.942 RESID 112 (H): -14.823 -0.167 -0.347 3.839 -0.413 1.236 DATA CS_STAT_INFO N RMS: 6.951 ppm Count: 103 Average Difference: 0.497 +/- 6.967 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 124 Average Difference: -0.016 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 2.668 ppm Count: 103 Average Difference: 0.846 +/- 2.542 ppm DATA CS_STAT_INFO CA RMS: 1.568 ppm Count: 110 Average Difference: -0.863 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.925 ppm Count: 94 Average Difference: -1.221 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 103 Average Difference: -0.014 +/- 0.674 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.741 -0.231 RESID 3 (S): C 174.460 174.460 173.427 1.033 RESID 3 (S): CA 59.400 59.400 58.184 1.216 RESID 3 (S): CB 64.820 64.820 63.189 1.631 RESID 4 (I): N 121.890 121.890 127.284 -5.394 RESID 4 (I): HA 4.210 4.210 4.314 -0.104 RESID 4 (I): C 176.040 176.040 175.992 0.048 RESID 4 (I): CA 62.180 62.180 61.450 0.730 RESID 4 (I): CB 39.930 39.930 38.066 1.864 RESID 4 (I): H 8.180 8.180 8.711 -0.531 RESID 5 (S): N 119.230 119.230 123.352 -4.122 RESID 5 (S): C 174.290 174.290 174.483 -0.193 RESID 5 (S): CA 59.140 59.140 58.316 0.824 RESID 5 (S): CB 64.930 64.930 64.341 0.589 RESID 5 (S): H 8.270 8.270 8.940 -0.670 RESID 6 (H): HA 4.650 4.650 4.788 -0.138 RESID 6 (H): CA 57.240 57.240 55.989 1.252 RESID 6 (H): CB 31.150 31.150 29.822 1.328 RESID 7 (S): N 117.260 117.260 121.451 -4.191 RESID 7 (S): HA 4.430 4.430 4.547 -0.117 RESID 7 (S): C 174.890 174.890 174.584 0.306 RESID 7 (S): CA 59.750 59.750 57.682 2.068 RESID 7 (S): CB 64.890 64.890 64.613 0.277 RESID 7 (S): H 8.360 8.360 8.140 0.220 RESID 8 (G): N 110.140 110.140 109.876 0.264 RESID 8 (G): C 173.340 173.340 173.677 -0.337 RESID 8 (G): CA 45.920 45.920 44.227 1.693 RESID 8 (G): H 8.500 8.500 8.202 0.298 RESID 9 (N): N 118.840 118.840 117.257 1.583 RESID 9 (N): HA 3.430 3.430 4.776 -1.346 RESID 9 (N): C 175.460 175.460 177.427 -1.967 RESID 9 (N): CA 53.400 53.400 52.735 0.665 RESID 9 (N): CB 38.780 38.780 39.248 -0.468 RESID 9 (N): H 8.280 8.280 8.500 -0.220 RESID 10 (L): N 125.560 125.560 123.245 2.315 RESID 10 (L): HA 4.250 4.250 4.188 0.062 RESID 10 (L): C 177.320 177.320 177.686 -0.366 RESID 10 (L): CA 55.080 55.080 55.527 -0.447 RESID 10 (L): CB 42.110 42.110 42.233 -0.123 RESID 10 (L): H 6.850 6.850 8.316 -1.466 RESID 11 (Y): N 120.920 120.920 118.440 2.480 RESID 11 (Y): HA 4.350 4.350 4.398 -0.048 RESID 11 (Y): C 174.800 174.800 177.568 -2.768 RESID 11 (Y): CA 60.200 60.200 59.480 0.720 RESID 11 (Y): CB 38.520 38.520 39.869 -1.349 RESID 11 (Y): H 7.680 7.680 8.477 -0.797 RESID 12 (T): N 118.320 118.320 116.147 2.173 RESID 12 (T): HA 3.680 3.680 4.105 -0.425 RESID 12 (T): C 173.180 173.180 173.171 0.009 RESID 12 (T): CA 65.310 65.310 64.973 0.337 RESID 12 (T): CB 70.080 70.080 69.362 0.718 RESID 12 (T): H 8.320 8.320 8.884 -0.564 RESID 13 (A): N 111.540 111.540 120.870 -9.330 RESID 13 (A): HA 3.690 3.690 3.272 0.418 RESID 13 (A): CA 53.700 53.700 51.512 2.188 RESID 13 (A): H 8.150 8.150 7.418 0.732 RESID 14 (G): N 109.410 109.410 107.060 2.350 RESID 14 (G): C 173.310 173.310 174.719 -1.409 RESID 14 (G): CA 44.150 44.150 44.958 -0.808 RESID 14 (G): H 4.990 4.990 6.381 -1.391 RESID 15 (Q): N 115.720 115.720 119.113 -3.393 RESID 15 (Q): HA 4.410 4.410 4.206 0.204 RESID 15 (Q): C 176.310 176.310 177.288 -0.978 RESID 15 (Q): CA 55.570 55.570 56.021 -0.451 RESID 15 (Q): CB 31.180 31.180 29.154 2.026 RESID 15 (Q): H 7.170 7.170 7.763 -0.593 RESID 16 (C): N 118.020 118.020 118.412 -0.392 RESID 16 (C): HA 4.590 4.590 4.391 0.199 RESID 16 (C): C 176.730 176.730 176.608 0.122 RESID 16 (C): CA 61.050 61.050 61.719 -0.669 RESID 16 (C): CB 28.600 28.600 27.984 0.616 RESID 16 (C): H 9.300 9.300 9.168 0.132 RESID 17 (T): N 113.910 113.910 112.293 1.617 RESID 17 (T): HA 3.180 3.180 4.292 -1.112 RESID 17 (T): C 174.260 174.260 174.786 -0.526 RESID 17 (T): CA 62.800 62.800 63.836 -1.036 RESID 17 (T): CB 69.000 69.000 67.924 1.076 RESID 17 (T): H 7.300 7.300 8.313 -1.013 RESID 18 (W): N 123.650 123.650 123.361 0.289 RESID 18 (W): HA 4.380 4.380 4.609 -0.229 RESID 18 (W): C 177.910 177.910 177.321 0.589 RESID 18 (W): CA 61.600 61.600 60.272 1.328 RESID 18 (W): CB 31.320 31.320 30.605 0.715 RESID 18 (W): H 6.640 6.640 7.288 -0.648 RESID 19 (Y): N 115.660 115.660 121.015 -5.355 RESID 19 (Y): HA 4.120 4.120 4.071 0.049 RESID 19 (Y): C 177.170 177.170 177.468 -0.298 RESID 19 (Y): CA 61.370 61.370 61.510 -0.140 RESID 19 (Y): CB 42.110 42.110 38.555 3.555 RESID 19 (Y): H 7.680 7.680 9.249 -1.569 RESID 20 (V): N 116.740 116.740 119.056 -2.316 RESID 20 (V): HA 3.030 3.030 3.516 -0.486 RESID 20 (V): C 176.410 176.410 177.694 -1.284 RESID 20 (V): CA 68.360 68.360 67.953 0.408 RESID 20 (V): CB 32.210 32.210 31.713 0.497 RESID 20 (V): H 7.450 7.450 8.370 -0.920 RESID 21 (Y): N 118.550 118.550 119.281 -0.731 RESID 21 (Y): HA 3.560 3.560 4.331 -0.771 RESID 21 (Y): C 176.490 176.490 177.068 -0.578 RESID 21 (Y): CA 63.990 63.990 60.703 3.287 RESID 21 (Y): CB 38.970 38.970 38.502 0.468 RESID 21 (Y): H 8.370 8.370 7.951 0.419 RESID 22 (D): N 115.760 115.760 119.444 -3.684 RESID 22 (D): HA 4.260 4.260 3.984 0.276 RESID 22 (D): C 169.690 169.690 178.001 -8.311 RESID 22 (D): CA 58.010 58.010 57.104 0.906 RESID 22 (D): CB 41.770 41.770 40.498 1.272 RESID 22 (D): H 6.880 6.880 7.727 -0.847 RESID 23 (K): N 121.790 121.790 117.640 4.150 RESID 23 (K): HA 3.610 3.610 3.766 -0.156 RESID 23 (K): C 178.360 178.360 179.100 -0.740 RESID 23 (K): CA 57.990 57.990 57.745 0.245 RESID 23 (K): CB 31.350 31.350 31.567 -0.217 RESID 23 (K): H 7.820 7.820 7.895 -0.075 RESID 24 (V): N 108.790 108.790 111.743 -2.953 RESID 24 (V): HA 4.390 4.390 4.052 0.338 RESID 24 (V): C 176.840 176.840 176.089 0.751 RESID 24 (V): CA 61.430 61.430 61.852 -0.423 RESID 24 (V): CB 31.690 31.690 31.167 0.523 RESID 24 (V): H 7.590 7.590 7.452 0.138 RESID 25 (G): N 110.620 110.620 108.008 2.612 RESID 25 (G): C 175.510 175.510 175.028 0.482 RESID 25 (G): CA 47.110 47.110 45.345 1.765 RESID 25 (G): H 7.680 7.680 7.470 0.210 RESID 26 (G): N 122.410 122.410 106.417 15.993 RESID 26 (G): C 174.470 174.470 174.460 0.010 RESID 26 (G): CA 46.440 46.440 44.554 1.886 RESID 26 (G): H 7.870 7.870 7.544 0.326 RESID 27 (E): N 116.720 116.720 119.525 -2.805 RESID 27 (E): HA 4.150 4.150 4.017 0.133 RESID 27 (E): C 175.810 175.810 175.973 -0.163 RESID 27 (E): CA 58.110 58.110 58.313 -0.203 RESID 27 (E): CB 30.500 30.500 30.160 0.340 RESID 27 (E): H 6.650 6.650 7.633 -0.983 RESID 28 (I): N 125.210 125.210 115.895 9.315 RESID 28 (I): HA 4.040 4.040 4.171 -0.131 RESID 28 (I): CA 60.160 60.160 59.923 0.237 RESID 28 (I): CB 40.940 40.940 39.481 1.459 RESID 28 (I): H 6.330 6.330 7.527 -1.197 RESID 29 (G): C 174.050 174.050 174.375 -0.325 RESID 29 (G): CA 46.190 46.190 44.731 1.459 RESID 30 (S): N 115.530 115.530 113.494 2.036 RESID 30 (S): HA 4.140 4.140 3.407 0.733 RESID 30 (S): C 174.000 174.000 174.479 -0.479 RESID 30 (S): CA 60.180 60.180 60.547 -0.367 RESID 30 (S): CB 65.150 65.150 61.138 4.012 RESID 30 (S): H 8.540 8.540 7.101 1.439 RESID 31 (T): N 124.440 124.440 114.253 10.187 RESID 31 (T): HA 4.460 4.460 4.360 0.100 RESID 31 (T): C 175.390 175.390 174.297 1.093 RESID 31 (T): CA 61.350 61.350 62.264 -0.914 RESID 31 (T): CB 69.190 69.190 68.787 0.403 RESID 31 (T): H 7.070 7.070 8.108 -1.038 RESID 32 (W): N 121.120 121.120 119.158 1.962 RESID 32 (W): HA 4.470 4.470 4.576 -0.106 RESID 32 (W): C 175.720 175.720 176.231 -0.511 RESID 32 (W): CA 57.500 57.500 54.850 2.650 RESID 32 (W): CB 28.670 28.670 28.303 0.367 RESID 32 (W): H 7.750 7.750 7.049 0.701 RESID 33 (G): N 125.330 125.330 109.618 15.712 RESID 33 (G): C 175.520 175.520 173.862 1.658 RESID 33 (G): CA 46.390 46.390 45.767 0.623 RESID 33 (G): H 8.580 8.580 7.691 0.889 RESID 34 (N): N 118.870 118.870 121.442 -2.572 RESID 34 (N): HA 4.720 4.720 5.467 -0.747 RESID 34 (N): C 175.710 175.710 177.001 -1.291 RESID 34 (N): CA 54.630 54.630 51.757 2.873 RESID 34 (N): CB 40.050 40.050 41.133 -1.083 RESID 34 (N): H 8.780 8.780 8.508 0.272 RESID 35 (A): N 121.960 121.960 123.543 -1.583 RESID 35 (A): HA 2.920 2.920 3.479 -0.559 RESID 35 (A): C 169.710 169.710 179.144 -9.434 RESID 35 (A): CA 55.950 55.950 55.450 0.500 RESID 35 (A): CB 20.460 20.460 18.130 2.330 RESID 35 (A): H 8.750 8.750 8.902 -0.152 RESID 36 (N): N 114.940 114.940 115.274 -0.334 RESID 36 (N): HA 4.170 4.170 4.497 -0.327 RESID 36 (N): C 175.200 175.200 175.803 -0.603 RESID 36 (N): CA 55.930 55.930 54.843 1.087 RESID 36 (N): CB 36.690 36.690 38.780 -2.090 RESID 36 (N): H 8.410 8.410 8.375 0.035 RESID 37 (N): N 120.180 120.180 117.200 2.980 RESID 37 (N): HA 5.060 5.060 4.877 0.183 RESID 37 (N): C 176.530 176.530 176.590 -0.060 RESID 37 (N): CA 54.250 54.250 52.712 1.538 RESID 37 (N): CB 41.720 41.720 38.858 2.862 RESID 37 (N): H 8.850 8.850 7.728 1.122 RESID 38 (W): N 118.410 118.410 123.359 -4.949 RESID 38 (W): HA 4.190 4.190 4.534 -0.344 RESID 38 (W): C 177.390 177.390 178.256 -0.866 RESID 38 (W): CA 63.450 63.450 62.347 1.103 RESID 38 (W): CB 29.680 29.680 28.796 0.884 RESID 38 (W): H 8.240 8.240 7.921 0.319 RESID 39 (A): N 118.400 118.400 119.347 -0.947 RESID 39 (A): HA 3.770 3.770 4.097 -0.327 RESID 39 (A): C 178.580 178.580 179.522 -0.942 RESID 39 (A): CA 56.760 56.760 55.223 1.537 RESID 39 (A): CB 18.020 18.020 17.604 0.416 RESID 39 (A): H 7.150 7.150 8.874 -1.724 RESID 40 (A): N 121.830 121.830 121.271 0.559 RESID 40 (A): HA 3.990 3.990 4.176 -0.186 RESID 40 (A): C 171.320 171.320 179.416 -8.096 RESID 40 (A): CA 55.610 55.610 54.326 1.284 RESID 40 (A): CB 18.840 18.840 18.500 0.340 RESID 40 (A): H 8.060 8.060 7.832 0.228 RESID 41 (A): N 122.200 122.200 120.731 1.469 RESID 41 (A): HA 3.630 3.630 4.091 -0.461 RESID 41 (A): C 170.110 170.110 179.374 -9.264 RESID 41 (A): CA 55.240 55.240 54.540 0.700 RESID 41 (A): CB 18.020 18.020 18.600 -0.580 RESID 41 (A): H 8.250 8.250 8.467 -0.217 RESID 42 (A): N 119.600 119.600 120.705 -1.105 RESID 42 (A): HA 3.270 3.270 3.327 -0.057 RESID 42 (A): C 170.160 170.160 179.046 -8.886 RESID 42 (A): CA 55.480 55.480 55.019 0.461 RESID 42 (A): CB 19.890 19.890 18.226 1.664 RESID 42 (A): H 7.710 7.710 8.792 -1.082 RESID 43 (Q): N 118.750 118.750 118.395 0.355 RESID 43 (Q): HA 4.340 4.340 4.029 0.311 RESID 43 (Q): C 170.980 170.980 178.913 -7.933 RESID 43 (Q): CA 60.200 60.200 58.722 1.478 RESID 43 (Q): CB 29.710 29.710 28.610 1.100 RESID 43 (Q): H 7.880 7.880 7.765 0.115 RESID 44 (G): N 125.760 125.760 105.809 19.951 RESID 44 (G): C 174.300 174.300 175.459 -1.159 RESID 44 (G): CA 47.660 47.660 45.688 1.972 RESID 44 (G): H 8.010 8.010 7.462 0.548 RESID 45 (A): N 121.480 121.480 123.084 -1.604 RESID 45 (A): HA 4.620 4.620 4.168 0.452 RESID 45 (A): C 177.190 177.190 177.570 -0.380 RESID 45 (A): CA 52.680 52.680 52.019 0.661 RESID 45 (A): CB 20.560 20.560 18.639 1.921 RESID 45 (A): H 7.540 7.540 7.692 -0.152 RESID 46 (G): N 123.690 123.690 106.292 17.398 RESID 46 (G): C 174.980 174.980 174.333 0.647 RESID 46 (G): CA 46.540 46.540 44.731 1.809 RESID 46 (G): H 7.680 7.680 7.213 0.467 RESID 47 (F): N 119.960 119.960 119.144 0.816 RESID 47 (F): HA 4.620 4.620 4.986 -0.366 RESID 47 (F): C 176.120 176.120 175.806 0.314 RESID 47 (F): CA 59.000 59.000 53.963 5.037 RESID 47 (F): CB 40.350 40.350 40.611 -0.261 RESID 47 (F): H 8.280 8.280 7.962 0.318 RESID 48 (T): N 120.680 120.680 120.164 0.516 RESID 48 (T): HA 4.190 4.190 4.537 -0.347 RESID 48 (T): C 173.000 173.000 173.648 -0.648 RESID 48 (T): CA 65.150 65.150 62.446 2.704 RESID 48 (T): CB 70.530 70.530 69.056 1.474 RESID 48 (T): H 9.260 9.260 8.900 0.360 RESID 49 (V): N 111.320 111.320 126.106 -14.786 RESID 49 (V): HA 5.380 5.380 5.169 0.211 RESID 49 (V): C 175.570 175.570 174.626 0.944 RESID 49 (V): CA 61.510 61.510 60.799 0.711 RESID 49 (V): CB 34.960 34.960 33.299 1.661 RESID 49 (V): H 8.560 8.560 8.521 0.039 RESID 50 (N): N 125.000 125.000 126.736 -1.736 RESID 50 (N): HA 4.800 4.800 4.938 -0.138 RESID 50 (N): C 174.270 174.270 173.707 0.563 RESID 50 (N): CA 53.430 53.430 52.107 1.323 RESID 50 (N): CB 39.100 39.100 41.700 -2.600 RESID 50 (N): H 9.010 9.010 8.931 0.079 RESID 51 (H): N 114.650 114.650 115.233 -0.583 RESID 51 (H): HA 5.760 5.760 5.060 0.700 RESID 51 (H): C 174.060 174.060 173.331 0.729 RESID 51 (H): CA 56.360 56.360 55.631 0.729 RESID 51 (H): CB 29.980 29.980 30.174 -0.194 RESID 51 (H): H 8.550 8.550 8.321 0.229 RESID 52 (T): N 119.910 119.910 118.374 1.536 RESID 52 (T): HA 4.600 4.600 4.502 0.098 RESID 52 (T): CA 60.140 60.140 60.508 -0.368 RESID 52 (T): CB 71.890 71.890 70.540 1.351 RESID 52 (T): H 8.500 8.500 7.254 1.246 RESID 53 (P): HA 2.920 2.920 4.314 -1.394 RESID 53 (P): C 175.410 175.410 175.453 -0.043 RESID 53 (P): CA 62.460 62.460 63.171 -0.711 RESID 53 (P): CB 33.410 33.410 32.163 1.247 RESID 54 (S): N 108.990 108.990 116.004 -7.014 RESID 54 (S): HA 4.300 4.300 4.666 -0.366 RESID 54 (S): C 172.380 172.380 173.085 -0.705 RESID 54 (S): CA 58.270 58.270 57.048 1.222 RESID 54 (S): CB 66.620 66.620 66.657 -0.037 RESID 54 (S): H 6.000 6.000 7.699 -1.699 RESID 55 (K): N 124.470 124.470 120.797 3.673 RESID 55 (K): HA 3.500 3.500 4.074 -0.574 RESID 55 (K): C 177.150 177.150 177.777 -0.627 RESID 55 (K): CA 59.850 59.850 57.275 2.575 RESID 55 (K): CB 33.010 33.010 32.303 0.707 RESID 55 (K): H 8.860 8.860 8.515 0.345 RESID 56 (G): N 116.710 116.710 112.979 3.731 RESID 56 (G): C 173.430 173.430 173.615 -0.185 RESID 56 (G): CA 45.600 45.600 45.017 0.583 RESID 56 (G): H 8.950 8.950 8.609 0.341 RESID 57 (A): N 118.940 118.940 121.743 -2.803 RESID 57 (A): HA 4.630 4.630 4.581 0.049 RESID 57 (A): C 174.570 174.570 175.238 -0.668 RESID 57 (A): CA 51.840 51.840 50.381 1.459 RESID 57 (A): CB 20.960 20.960 21.712 -0.752 RESID 57 (A): H 7.420 7.420 7.419 0.001 RESID 58 (I): N 117.340 117.340 116.629 0.711 RESID 58 (I): HA 4.720 4.720 4.676 0.044 RESID 58 (I): C 176.920 176.920 174.522 2.398 RESID 58 (I): CA 60.910 60.910 60.364 0.546 RESID 58 (I): CB 41.820 41.820 42.361 -0.541 RESID 58 (I): H 8.350 8.350 8.496 -0.146 RESID 59 (L): N 112.330 112.330 123.683 -11.353 RESID 59 (L): HA 4.220 4.220 4.531 -0.311 RESID 59 (L): C 174.530 174.530 175.259 -0.729 RESID 59 (L): CA 56.430 56.430 54.084 2.346 RESID 59 (L): CB 44.160 44.160 44.328 -0.168 RESID 59 (L): H 8.430 8.430 8.828 -0.398 RESID 60 (Q): N 111.170 111.170 120.969 -9.799 RESID 60 (Q): HA 4.970 4.970 5.034 -0.064 RESID 60 (Q): C 172.980 172.980 173.887 -0.907 RESID 60 (Q): CA 56.720 56.720 54.837 1.883 RESID 60 (Q): CB 30.950 30.950 32.223 -1.273 RESID 60 (Q): H 9.490 9.490 8.393 1.097 RESID 61 (S): N 118.550 118.550 117.912 0.638 RESID 61 (S): HA 4.940 4.940 4.850 0.090 RESID 61 (S): C 174.370 174.370 172.607 1.763 RESID 61 (S): CA 56.570 56.570 57.302 -0.732 RESID 61 (S): CB 67.130 67.130 64.873 2.257 RESID 61 (S): H 8.800 8.800 8.114 0.686 RESID 62 (S): N 120.910 120.910 122.073 -1.163 RESID 62 (S): HA 4.540 4.540 4.734 -0.194 RESID 62 (S): C 173.560 173.560 174.066 -0.506 RESID 62 (S): CA 59.270 59.270 58.241 1.029 RESID 62 (S): CB 64.390 64.390 63.284 1.106 RESID 62 (S): H 8.900 8.900 8.930 -0.030 RESID 63 (E): N 121.810 121.810 124.411 -2.601 RESID 63 (E): HA 4.220 4.220 4.449 -0.229 RESID 63 (E): C 176.030 176.030 176.889 -0.859 RESID 63 (E): CA 57.840 57.840 56.840 1.000 RESID 63 (E): CB 32.170 32.170 29.985 2.185 RESID 63 (E): H 8.040 8.040 8.735 -0.695 RESID 64 (G): N 125.900 125.900 108.925 16.975 RESID 64 (G): CA 45.490 45.490 44.932 0.558 RESID 64 (G): H 8.200 8.200 7.889 0.311 RESID 65 (P): HA 4.040 4.040 4.362 -0.322 RESID 65 (P): C 177.870 177.870 176.812 1.058 RESID 65 (P): CA 65.610 65.610 65.291 0.319 RESID 65 (P): CB 32.160 32.160 31.954 0.206 RESID 66 (F): N 112.970 112.970 113.572 -0.602 RESID 66 (F): HA 4.920 4.920 4.833 0.087 RESID 66 (F): C 176.190 176.190 174.522 1.668 RESID 66 (F): CA 57.420 57.420 55.795 1.625 RESID 66 (F): CB 42.360 42.360 39.818 2.542 RESID 66 (F): H 8.490 8.490 8.123 0.367 RESID 67 (G): N 124.370 124.370 109.035 15.335 RESID 67 (G): C 172.480 172.480 172.643 -0.163 RESID 67 (G): CA 46.860 46.860 44.446 2.414 RESID 67 (G): H 6.940 6.940 7.631 -0.691 RESID 68 (H): N 117.820 117.820 118.966 -1.146 RESID 68 (H): HA 5.020 5.020 4.997 0.023 RESID 68 (H): C 173.790 173.790 173.416 0.374 RESID 68 (H): CA 58.230 58.230 54.610 3.620 RESID 68 (H): CB 36.120 36.120 31.264 4.856 RESID 68 (H): H 8.590 8.590 8.226 0.364 RESID 69 (V): N 116.830 116.830 121.533 -4.703 RESID 69 (V): HA 5.320 5.320 4.677 0.643 RESID 69 (V): C 173.060 173.060 173.594 -0.534 RESID 69 (V): CA 58.940 58.940 59.474 -0.534 RESID 69 (V): CB 37.700 37.700 33.374 4.326 RESID 69 (V): H 6.040 6.040 7.808 -1.768 RESID 70 (A): N 120.820 120.820 128.655 -7.835 RESID 70 (A): HA 4.510 4.510 4.634 -0.124 RESID 70 (A): C 173.870 173.870 175.825 -1.955 RESID 70 (A): CA 51.560 51.560 50.246 1.314 RESID 70 (A): CB 26.390 26.390 21.529 4.861 RESID 70 (A): H 8.890 8.890 8.081 0.809 RESID 71 (Y): N 121.640 121.640 127.315 -5.675 RESID 71 (Y): HA 4.890 4.890 4.442 0.448 RESID 71 (Y): C 174.620 174.620 174.477 0.143 RESID 71 (Y): CA 58.140 58.140 58.444 -0.304 RESID 71 (Y): CB 42.850 42.850 39.099 3.751 RESID 71 (Y): H 9.310 9.310 8.334 0.976 RESID 72 (V): N 126.010 126.010 128.678 -2.668 RESID 72 (V): HA 3.880 3.880 3.793 0.087 RESID 72 (V): C 174.250 174.250 175.345 -1.095 RESID 72 (V): CA 64.970 64.970 62.962 2.008 RESID 72 (V): CB 31.470 31.470 31.486 -0.017 RESID 72 (V): H 8.230 8.230 8.748 -0.518 RESID 73 (E): N 112.690 112.690 129.613 -16.923 RESID 73 (E): HA 4.250 4.250 4.396 -0.146 RESID 73 (E): C 178.020 178.020 176.115 1.905 RESID 73 (E): CA 58.400 58.400 57.814 0.586 RESID 73 (E): CB 31.050 31.050 30.755 0.295 RESID 73 (E): H 8.820 8.820 8.702 0.118 RESID 74 (S): N 125.880 125.880 112.007 13.873 RESID 74 (S): HA 4.330 4.330 4.490 -0.160 RESID 74 (S): C 172.030 172.030 172.069 -0.039 RESID 74 (S): CA 59.220 59.220 57.920 1.300 RESID 74 (S): CB 65.620 65.620 65.462 0.158 RESID 74 (S): H 7.900 7.900 7.861 0.039 RESID 75 (V): N 122.760 122.760 122.076 0.684 RESID 75 (V): HA 4.320 4.320 4.262 0.058 RESID 75 (V): C 176.270 176.270 174.878 1.392 RESID 75 (V): CA 63.380 63.380 60.609 2.771 RESID 75 (V): CB 32.750 32.750 33.501 -0.751 RESID 75 (V): H 8.400 8.400 8.454 -0.054 RESID 76 (N): N 125.270 125.270 128.019 -2.749 RESID 76 (N): HA 4.790 4.790 4.777 0.013 RESID 76 (N): CA 54.260 54.260 52.852 1.408 RESID 76 (N): CB 39.960 39.960 39.169 0.791 RESID 76 (N): H 9.080 9.080 8.852 0.228 RESID 77 (S): HA 4.130 4.130 4.397 -0.267 RESID 77 (S): C 174.410 174.410 174.598 -0.188 RESID 77 (S): CA 62.670 62.670 59.992 2.678 RESID 77 (S): CB 63.600 63.600 62.911 0.689 RESID 78 (D): N 118.590 118.590 120.259 -1.669 RESID 78 (D): HA 4.580 4.580 4.745 -0.165 RESID 78 (D): C 176.790 176.790 176.617 0.173 RESID 78 (D): CA 53.960 53.960 54.014 -0.054 RESID 78 (D): CB 40.880 40.880 40.663 0.217 RESID 78 (D): H 7.980 7.980 8.238 -0.258 RESID 79 (G): N 109.220 109.220 106.545 2.675 RESID 79 (G): C 173.470 173.470 173.059 0.411 RESID 79 (G): CA 46.050 46.050 45.201 0.849 RESID 79 (G): H 8.180 8.180 7.835 0.345 RESID 80 (S): N 114.200 114.200 114.672 -0.472 RESID 80 (S): HA 4.350 4.350 5.280 -0.930 RESID 80 (S): C 172.630 172.630 173.879 -1.249 RESID 80 (S): CA 59.580 59.580 56.734 2.845 RESID 80 (S): CB 65.710 65.710 65.806 -0.096 RESID 80 (S): H 7.930 7.930 7.540 0.390 RESID 81 (V): N 118.060 118.060 123.156 -5.096 RESID 81 (V): HA 4.690 4.690 4.301 0.389 RESID 81 (V): C 175.220 175.220 175.472 -0.252 RESID 81 (V): CA 61.980 61.980 61.109 0.871 RESID 81 (V): CB 36.810 36.810 33.872 2.938 RESID 81 (V): H 8.820 8.820 9.105 -0.285 RESID 82 (T): N 125.170 125.170 125.160 0.010 RESID 82 (T): HA 5.190 5.190 4.627 0.563 RESID 82 (T): C 174.150 174.150 174.087 0.063 RESID 82 (T): CA 63.440 63.440 62.753 0.687 RESID 82 (T): CB 70.520 70.520 68.500 2.020 RESID 82 (T): H 9.020 9.020 8.728 0.292 RESID 83 (I): N 120.970 120.970 123.780 -2.810 RESID 83 (I): HA 5.640 5.640 4.848 0.792 RESID 83 (I): C 175.030 175.030 173.936 1.094 RESID 83 (I): CA 59.440 59.440 58.846 0.594 RESID 83 (I): CB 42.170 42.170 40.592 1.578 RESID 83 (I): H 9.280 9.280 7.944 1.336 RESID 84 (S): N 115.430 115.430 117.853 -2.423 RESID 84 (S): HA 5.590 5.590 4.957 0.633 RESID 84 (S): C 173.130 173.130 173.557 -0.427 RESID 84 (S): CA 58.050 58.050 57.154 0.896 RESID 84 (S): CB 67.140 67.140 64.639 2.501 RESID 84 (S): H 9.600 9.600 9.202 0.398 RESID 85 (E): N 117.660 117.660 126.900 -9.240 RESID 85 (E): HA 5.180 5.180 4.985 0.195 RESID 85 (E): C 171.780 171.780 174.704 -2.924 RESID 85 (E): CA 54.880 54.880 54.727 0.153 RESID 85 (E): CB 33.540 33.540 31.173 2.367 RESID 85 (E): H 8.800 8.800 8.175 0.625 RESID 86 (M): N 118.950 118.950 126.779 -7.829 RESID 86 (M): HA 5.250 5.250 4.317 0.932 RESID 86 (M): C 175.010 175.010 176.158 -1.148 RESID 86 (M): CA 53.880 53.880 56.581 -2.701 RESID 86 (M): CB 38.240 38.240 32.972 5.268 RESID 86 (M): H 8.490 8.490 8.869 -0.379 RESID 87 (N): N 116.670 116.670 125.293 -8.623 RESID 87 (N): HA 4.190 4.190 4.352 -0.162 RESID 87 (N): C 174.810 174.810 175.979 -1.169 RESID 87 (N): CA 54.520 54.520 56.674 -2.154 RESID 87 (N): CB 39.330 39.330 37.363 1.967 RESID 87 (N): H 8.250 8.250 8.973 -0.723 RESID 88 (Y): N 119.600 119.600 116.814 2.786 RESID 88 (Y): HA 4.290 4.290 4.124 0.166 RESID 88 (Y): C 175.620 175.620 175.168 0.452 RESID 88 (Y): CA 60.720 60.720 61.488 -0.768 RESID 88 (Y): CB 41.430 41.430 37.668 3.762 RESID 88 (Y): H 8.940 8.940 8.776 0.164 RESID 89 (S): N 113.120 113.120 114.965 -1.845 RESID 89 (S): HA 4.320 4.320 4.364 -0.044 RESID 89 (S): C 174.860 174.860 173.448 1.412 RESID 89 (S): CA 58.690 58.690 58.271 0.419 RESID 89 (S): CB 65.140 65.140 63.939 1.201 RESID 89 (S): H 8.060 8.060 8.027 0.033 RESID 90 (G): N 110.450 110.450 109.459 0.991 RESID 90 (G): C 174.680 174.680 173.891 0.789 RESID 90 (G): CA 45.950 45.950 45.540 0.410 RESID 90 (G): H 8.180 8.180 8.051 0.129 RESID 91 (G): N 108.710 108.710 110.504 -1.794 RESID 91 (G): CA 45.880 45.880 42.878 3.002 RESID 91 (G): H 8.330 8.330 8.296 0.034 RESID 92 (P): HA 4.040 4.040 4.698 -0.658 RESID 92 (P): C 177.930 177.930 176.474 1.456 RESID 92 (P): CA 64.710 64.710 63.306 1.404 RESID 92 (P): CB 32.690 32.690 31.390 1.300 RESID 93 (F): N 113.220 113.220 118.222 -5.002 RESID 93 (F): HA 4.480 4.480 3.988 0.492 RESID 93 (F): C 174.490 174.490 175.429 -0.939 RESID 93 (F): CA 62.890 62.890 59.351 3.539 RESID 93 (F): CB 37.410 37.410 37.327 0.083 RESID 93 (F): H 8.350 8.350 8.268 0.082 RESID 94 (S): N 115.680 115.680 117.875 -2.195 RESID 94 (S): HA 4.620 4.620 4.459 0.161 RESID 94 (S): C 174.290 174.290 175.041 -0.751 RESID 94 (S): CA 59.150 59.150 58.736 0.414 RESID 94 (S): CB 64.690 64.690 62.669 2.021 RESID 94 (S): H 7.980 7.980 8.118 -0.138 RESID 95 (V): N 112.520 112.520 128.182 -15.662 RESID 95 (V): HA 4.830 4.830 3.896 0.934 RESID 95 (V): C 175.770 175.770 174.847 0.923 RESID 95 (V): CA 62.520 62.520 62.420 0.100 RESID 95 (V): CB 34.010 34.010 31.192 2.818 RESID 95 (V): H 8.840 8.840 8.037 0.803 RESID 96 (S): N 122.260 122.260 126.242 -3.982 RESID 96 (S): HA 4.810 4.810 4.489 0.321 RESID 96 (S): C 172.250 172.250 173.928 -1.678 RESID 96 (S): CA 58.080 58.080 58.118 -0.038 RESID 96 (S): CB 66.590 66.590 62.987 3.603 RESID 96 (S): H 9.190 9.190 8.961 0.229 RESID 97 (S): N 112.810 112.810 123.326 -10.516 RESID 97 (S): HA 5.620 5.620 4.762 0.858 RESID 97 (S): C 174.130 174.130 174.337 -0.207 RESID 97 (S): CA 57.260 57.260 58.327 -1.067 RESID 97 (S): CB 66.740 66.740 63.151 3.589 RESID 97 (S): H 8.290 8.290 8.481 -0.191 RESID 98 (R): N 122.640 122.640 125.703 -3.063 RESID 98 (R): HA 4.650 4.650 4.613 0.037 RESID 98 (R): C 174.030 174.030 175.537 -1.507 RESID 98 (R): CA 56.640 56.640 54.275 2.365 RESID 98 (R): CB 36.240 36.240 31.464 4.776 RESID 98 (R): H 8.380 8.380 7.883 0.497 RESID 99 (T): N 118.220 118.220 117.431 0.789 RESID 99 (T): HA 5.280 5.280 5.043 0.237 RESID 99 (T): C 173.930 173.930 173.744 0.186 RESID 99 (T): CA 62.820 62.820 61.595 1.225 RESID 99 (T): CB 71.360 71.360 69.934 1.426 RESID 99 (T): H 8.650 8.650 8.278 0.372 RESID 100 (I): N 112.130 112.130 127.972 -15.842 RESID 100 (I): HA 4.290 4.290 4.263 0.027 RESID 100 (I): C 175.190 175.190 175.611 -0.421 RESID 100 (I): CA 60.340 60.340 58.913 1.427 RESID 100 (I): CB 40.390 40.390 37.881 2.509 RESID 100 (I): H 9.560 9.560 8.858 0.702 RESID 101 (S): N 121.940 121.940 122.293 -0.353 RESID 101 (S): HA 4.120 4.120 4.526 -0.406 RESID 101 (S): C 174.230 174.230 175.478 -1.248 RESID 101 (S): CA 59.450 59.450 57.379 2.071 RESID 101 (S): CB 65.410 65.410 64.441 0.969 RESID 101 (S): H 8.860 8.860 8.771 0.089 RESID 102 (A): N 123.870 123.870 129.805 -5.935 RESID 102 (A): HA 3.910 3.910 4.012 -0.102 RESID 102 (A): C 170.440 170.440 179.246 -8.806 RESID 102 (A): CA 56.360 56.360 55.174 1.186 RESID 102 (A): CB 19.430 19.430 18.556 0.874 RESID 102 (A): H 8.860 8.860 8.550 0.310 RESID 103 (S): N 109.980 109.980 113.915 -3.935 RESID 103 (S): HA 4.200 4.200 4.085 0.115 RESID 103 (S): C 176.050 176.050 176.095 -0.045 RESID 103 (S): CA 61.680 61.680 61.141 0.539 RESID 103 (S): CB 63.640 63.640 63.051 0.589 RESID 103 (S): H 8.180 8.180 7.926 0.254 RESID 104 (E): N 121.250 121.250 119.490 1.760 RESID 104 (E): HA 4.260 4.260 4.097 0.163 RESID 104 (E): C 178.240 178.240 177.436 0.804 RESID 104 (E): CA 57.960 57.960 57.298 0.662 RESID 104 (E): CB 32.210 32.210 29.861 2.349 RESID 104 (E): H 7.560 7.560 7.646 -0.086 RESID 105 (A): N 121.520 121.520 122.550 -1.030 RESID 105 (A): HA 4.060 4.060 4.285 -0.225 RESID 105 (A): C 170.230 170.230 179.308 -9.078 RESID 105 (A): CA 57.080 57.080 54.652 2.428 RESID 105 (A): CB 19.320 19.320 18.301 1.019 RESID 105 (A): H 8.280 8.280 7.938 0.342 RESID 106 (G): N 121.950 121.950 104.825 17.125 RESID 106 (G): C 174.110 174.110 174.757 -0.647 RESID 106 (G): CA 46.780 46.780 45.675 1.105 RESID 106 (G): H 8.360 8.360 7.932 0.428 RESID 107 (N): N 117.130 117.130 117.388 -0.258 RESID 107 (N): HA 4.480 4.480 4.337 0.143 RESID 107 (N): C 175.110 175.110 175.597 -0.487 RESID 107 (N): CA 54.220 54.220 54.062 0.158 RESID 107 (N): CB 38.890 38.890 39.392 -0.502 RESID 107 (N): H 7.830 7.830 7.334 0.496 RESID 108 (Y): N 117.300 117.300 119.448 -2.148 RESID 108 (Y): HA 4.620 4.620 4.600 0.020 RESID 108 (Y): C 174.810 174.810 176.001 -1.191 RESID 108 (Y): CA 58.700 58.700 58.327 0.373 RESID 108 (Y): CB 41.260 41.260 36.833 4.427 RESID 108 (Y): H 7.020 7.020 7.197 -0.177 RESID 109 (N): N 117.260 117.260 121.934 -4.674 RESID 109 (N): HA 5.020 5.020 5.223 -0.203 RESID 109 (N): C 173.590 173.590 174.557 -0.967 RESID 109 (N): CA 53.140 53.140 53.805 -0.665 RESID 109 (N): CB 41.590 41.590 40.522 1.068 RESID 109 (N): H 7.910 7.910 8.481 -0.571 RESID 110 (Y): N 117.410 117.410 117.904 -0.494 RESID 110 (Y): HA 5.300 5.300 5.237 0.063 RESID 110 (Y): C 174.450 174.450 173.799 0.651 RESID 110 (Y): CA 57.740 57.740 55.084 2.656 RESID 110 (Y): CB 41.580 41.580 41.074 0.506 RESID 110 (Y): H 9.340 9.340 8.923 0.417 RESID 111 (I): N 123.080 123.080 116.471 6.609 RESID 111 (I): HA 4.360 4.360 4.808 -0.448 RESID 111 (I): C 175.250 175.250 174.388 0.862 RESID 111 (I): CA 61.530 61.530 59.521 2.009 RESID 111 (I): CB 40.560 40.560 40.240 0.320 RESID 111 (I): H 9.320 9.320 8.532 0.788 RESID 112 (H): N 109.020 109.020 125.079 -16.059 RESID 112 (H): HA 4.560 4.560 4.677 -0.117 RESID 112 (H): C 173.980 173.980 174.324 -0.344 RESID 112 (H): CA 57.550 57.550 54.983 2.567 RESID 112 (H): CB 31.350 31.350 33.242 -1.891 RESID 112 (H): H 8.710 8.710 8.541 0.169 N HA C CA CB H RESID 4 (I): -5.394 -0.104 0.048 0.730 1.864 -0.531 RESID 5 (S): -4.122 ----- -0.193 0.824 0.589 -0.670 RESID 6 (H): ----- -0.138 ----- 1.252 1.328 ----- RESID 7 (S): -4.191 -0.117 0.306 2.068 0.277 0.220 RESID 8 (G): 0.264 ----- -0.337 1.693 ----- 0.298 RESID 9 (N): 1.583 -1.346 -1.967 0.665 -0.468 -0.220 RESID 10 (L): 2.315 0.062 -0.366 -0.447 -0.123 -1.466 RESID 11 (Y): 2.480 -0.048 -2.768 0.720 -1.349 -0.797 RESID 12 (T): 2.173 -0.425 0.009 0.337 0.718 -0.564 RESID 13 (A): -9.330 0.418 ----- 2.188 ----- 0.732 RESID 14 (G): 2.350 ----- -1.409 -0.808 ----- -1.391 RESID 15 (Q): -3.393 0.204 -0.978 -0.451 2.026 -0.593 RESID 16 (C): -0.392 0.199 0.122 -0.669 0.616 0.132 RESID 17 (T): 1.617 -1.112 -0.526 -1.036 1.076 -1.013 RESID 18 (W): 0.289 -0.229 0.589 1.328 0.715 -0.648 RESID 19 (Y): -5.355 0.049 -0.298 -0.140 3.555 -1.569 RESID 20 (V): -2.316 -0.486 -1.284 0.408 0.497 -0.920 RESID 21 (Y): -0.731 -0.771 -0.578 3.287 0.468 0.419 RESID 22 (D): -3.684 0.276 -8.311 0.906 1.272 -0.847 RESID 23 (K): 4.150 -0.156 -0.740 0.245 -0.217 -0.075 RESID 24 (V): -2.953 0.338 0.751 -0.423 0.523 0.138 RESID 25 (G): 2.612 ----- 0.482 1.765 ----- 0.210 RESID 26 (G): 15.993 ----- 0.010 1.886 ----- 0.326 RESID 27 (E): -2.805 0.133 -0.163 -0.203 0.340 -0.983 RESID 28 (I): 9.315 -0.131 ----- 0.237 1.459 -1.197 RESID 29 (G): ----- ----- -0.325 1.459 ----- ----- RESID 30 (S): 2.036 0.733 -0.479 -0.367 4.012 1.439 RESID 31 (T): 10.187 0.100 1.093 -0.914 0.403 -1.038 RESID 32 (W): 1.962 -0.106 -0.511 2.650 0.367 0.701 RESID 33 (G): 15.712 ----- 1.658 0.623 ----- 0.889 RESID 34 (N): -2.572 -0.747 -1.291 2.873 -1.083 0.272 RESID 35 (A): -1.583 -0.559 -9.434 0.500 2.330 -0.152 RESID 36 (N): -0.334 -0.327 -0.603 1.087 -2.090 0.035 RESID 37 (N): 2.980 0.183 -0.060 1.538 2.862 1.122 RESID 38 (W): -4.949 -0.344 -0.866 1.103 0.884 0.319 RESID 39 (A): -0.947 -0.327 -0.942 1.537 0.416 -1.724 RESID 40 (A): 0.559 -0.186 -8.096 1.284 0.340 0.228 RESID 41 (A): 1.469 -0.461 -9.264 0.700 -0.580 -0.217 RESID 42 (A): -1.105 -0.057 -8.886 0.461 1.664 -1.082 RESID 43 (Q): 0.355 0.311 -7.933 1.478 1.100 0.115 RESID 44 (G): 19.951 ----- -1.159 1.972 ----- 0.548 RESID 45 (A): -1.604 0.452 -0.380 0.661 1.921 -0.152 RESID 46 (G): 17.398 ----- 0.647 1.809 ----- 0.467 RESID 47 (F): 0.816 -0.366 0.314 5.037 -0.261 0.318 RESID 48 (T): 0.516 -0.347 -0.648 2.704 1.474 0.360 RESID 49 (V): -14.786 0.211 0.944 0.711 1.661 0.039 RESID 50 (N): -1.736 -0.138 0.563 1.323 -2.600 0.079 RESID 51 (H): -0.583 0.700 0.729 0.729 -0.194 0.229 RESID 52 (T): 1.536 0.098 ----- -0.368 1.351 1.246 RESID 53 (P): ----- -1.394 -0.043 -0.711 1.247 ----- RESID 54 (S): -7.014 -0.366 -0.705 1.222 -0.037 -1.699 RESID 55 (K): 3.673 -0.574 -0.627 2.575 0.707 0.345 RESID 56 (G): 3.731 ----- -0.185 0.583 ----- 0.341 RESID 57 (A): -2.803 0.049 -0.668 1.459 -0.752 0.001 RESID 58 (I): 0.711 0.044 2.398 0.546 -0.541 -0.146 RESID 59 (L): -11.353 -0.311 -0.729 2.346 -0.168 -0.398 RESID 60 (Q): -9.799 -0.064 -0.907 1.883 -1.273 1.097 RESID 61 (S): 0.638 0.090 1.763 -0.732 2.257 0.686 RESID 62 (S): -1.163 -0.194 -0.506 1.029 1.106 -0.030 RESID 63 (E): -2.601 -0.229 -0.859 1.000 2.185 -0.695 RESID 64 (G): 16.975 ----- ----- 0.558 ----- 0.311 RESID 65 (P): ----- -0.322 1.058 0.319 0.206 ----- RESID 66 (F): -0.602 0.087 1.668 1.625 2.542 0.367 RESID 67 (G): 15.335 ----- -0.163 2.414 ----- -0.691 RESID 68 (H): -1.146 0.023 0.374 3.620 4.856 0.364 RESID 69 (V): -4.703 0.643 -0.534 -0.534 4.326 -1.768 RESID 70 (A): -7.835 -0.124 -1.955 1.314 4.861 0.809 RESID 71 (Y): -5.675 0.448 0.143 -0.304 3.751 0.976 RESID 72 (V): -2.668 0.087 -1.095 2.008 -0.017 -0.518 RESID 73 (E): -16.923 -0.146 1.905 0.586 0.295 0.118 RESID 74 (S): 13.873 -0.160 -0.039 1.300 0.158 0.039 RESID 75 (V): 0.684 0.058 1.392 2.771 -0.751 -0.054 RESID 76 (N): -2.749 0.013 ----- 1.408 0.791 0.228 RESID 77 (S): ----- -0.267 -0.188 2.678 0.689 ----- RESID 78 (D): -1.669 -0.165 0.173 -0.054 0.217 -0.258 RESID 79 (G): 2.675 ----- 0.411 0.849 ----- 0.345 RESID 80 (S): -0.472 -0.930 -1.249 2.845 -0.096 0.390 RESID 81 (V): -5.096 0.389 -0.252 0.871 2.938 -0.285 RESID 82 (T): 0.010 0.563 0.063 0.687 2.020 0.292 RESID 83 (I): -2.810 0.792 1.094 0.594 1.578 1.336 RESID 84 (S): -2.423 0.633 -0.427 0.896 2.501 0.398 RESID 85 (E): -9.240 0.195 -2.924 0.153 2.367 0.625 RESID 86 (M): -7.829 0.932 -1.148 -2.701 5.268 -0.379 RESID 87 (N): -8.623 -0.162 -1.169 -2.154 1.967 -0.723 RESID 88 (Y): 2.786 0.166 0.452 -0.768 3.762 0.164 RESID 89 (S): -1.845 -0.044 1.412 0.419 1.201 0.033 RESID 90 (G): 0.991 ----- 0.789 0.410 ----- 0.129 RESID 91 (G): -1.794 ----- ----- 3.002 ----- 0.034 RESID 92 (P): ----- -0.658 1.456 1.404 1.300 ----- RESID 93 (F): -5.002 0.492 -0.939 3.539 0.083 0.082 RESID 94 (S): -2.195 0.161 -0.751 0.414 2.021 -0.138 RESID 95 (V): -15.662 0.934 0.923 0.100 2.818 0.803 RESID 96 (S): -3.982 0.321 -1.678 -0.038 3.603 0.229 RESID 97 (S): -10.516 0.858 -0.207 -1.067 3.589 -0.191 RESID 98 (R): -3.063 0.037 -1.507 2.365 4.776 0.497 RESID 99 (T): 0.789 0.237 0.186 1.225 1.426 0.372 RESID 100 (I): -15.842 0.027 -0.421 1.427 2.509 0.702 RESID 101 (S): -0.353 -0.406 -1.248 2.071 0.969 0.089 RESID 102 (A): -5.935 -0.102 -8.806 1.186 0.874 0.310 RESID 103 (S): -3.935 0.115 -0.045 0.539 0.589 0.254 RESID 104 (E): 1.760 0.163 0.804 0.662 2.349 -0.086 RESID 105 (A): -1.030 -0.225 -9.078 2.428 1.019 0.342 RESID 106 (G): 17.125 ----- -0.647 1.105 ----- 0.428 RESID 107 (N): -0.258 0.143 -0.487 0.158 -0.502 0.496 RESID 108 (Y): -2.148 0.020 -1.191 0.373 4.427 -0.177 RESID 109 (N): -4.674 -0.203 -0.967 -0.665 1.068 -0.571 RESID 110 (Y): -0.494 0.063 0.651 2.656 0.506 0.417 RESID 111 (I): 6.609 -0.448 0.862 2.009 0.320 0.788 RESID 112 (H): -16.059 -0.117 -0.344 2.567 -1.891 0.169 DATA CS_STAT_INFO N RMS: 6.991 ppm Count: 103 Average Difference: 0.737 +/- 6.986 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 124 Average Difference: 0.007 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 2.616 ppm Count: 103 Average Difference: 0.837 +/- 2.490 ppm DATA CS_STAT_INFO CA RMS: 1.579 ppm Count: 110 Average Difference: -0.988 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.998 ppm Count: 94 Average Difference: -1.200 +/- 1.606 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 103 Average Difference: 0.004 +/- 0.672 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.659 -0.149 RESID 3 (S): C 174.460 174.460 174.742 -0.282 RESID 3 (S): CA 59.400 59.400 57.720 1.680 RESID 3 (S): CB 64.820 64.820 63.096 1.724 RESID 4 (I): N 121.890 121.890 124.338 -2.448 RESID 4 (I): HA 4.210 4.210 4.425 -0.215 RESID 4 (I): C 176.040 176.040 175.612 0.428 RESID 4 (I): CA 62.180 62.180 59.964 2.216 RESID 4 (I): CB 39.930 39.930 38.795 1.135 RESID 4 (I): H 8.180 8.180 8.191 -0.011 RESID 5 (S): N 119.230 119.230 112.761 6.469 RESID 5 (S): C 174.290 174.290 173.775 0.515 RESID 5 (S): CA 59.140 59.140 59.162 -0.022 RESID 5 (S): CB 64.930 64.930 63.901 1.029 RESID 5 (S): H 8.270 8.270 8.175 0.095 RESID 6 (H): HA 4.650 4.650 4.280 0.370 RESID 6 (H): CA 57.240 57.240 57.235 0.005 RESID 6 (H): CB 31.150 31.150 28.730 2.421 RESID 7 (S): N 117.260 117.260 110.421 6.839 RESID 7 (S): HA 4.430 4.430 4.131 0.299 RESID 7 (S): C 174.890 174.890 174.510 0.380 RESID 7 (S): CA 59.750 59.750 58.804 0.946 RESID 7 (S): CB 64.890 64.890 62.726 2.164 RESID 7 (S): H 8.360 8.360 8.491 -0.131 RESID 8 (G): N 110.140 110.140 109.415 0.725 RESID 8 (G): C 173.340 173.340 172.302 1.038 RESID 8 (G): CA 45.920 45.920 45.110 0.810 RESID 8 (G): H 8.500 8.500 8.329 0.171 RESID 9 (N): N 118.840 118.840 120.707 -1.867 RESID 9 (N): HA 3.430 3.430 4.490 -1.060 RESID 9 (N): C 175.460 175.460 175.953 -0.493 RESID 9 (N): CA 53.400 53.400 52.103 1.297 RESID 9 (N): CB 38.780 38.780 39.523 -0.743 RESID 9 (N): H 8.280 8.280 8.717 -0.437 RESID 10 (L): N 125.560 125.560 116.170 9.390 RESID 10 (L): HA 4.250 4.250 3.957 0.293 RESID 10 (L): C 177.320 177.320 175.114 2.206 RESID 10 (L): CA 55.080 55.080 55.975 -0.895 RESID 10 (L): CB 42.110 42.110 39.940 2.170 RESID 10 (L): H 6.850 6.850 8.306 -1.456 RESID 11 (Y): N 120.920 120.920 117.465 3.455 RESID 11 (Y): HA 4.350 4.350 4.740 -0.390 RESID 11 (Y): C 174.800 174.800 175.948 -1.148 RESID 11 (Y): CA 60.200 60.200 57.229 2.971 RESID 11 (Y): CB 38.520 38.520 40.867 -2.347 RESID 11 (Y): H 7.680 7.680 7.688 -0.008 RESID 12 (T): N 118.320 118.320 117.215 1.105 RESID 12 (T): HA 3.680 3.680 4.218 -0.538 RESID 12 (T): C 173.180 173.180 173.449 -0.269 RESID 12 (T): CA 65.310 65.310 62.775 2.535 RESID 12 (T): CB 70.080 70.080 69.552 0.528 RESID 12 (T): H 8.320 8.320 8.677 -0.357 RESID 13 (A): N 111.540 111.540 125.739 -14.199 RESID 13 (A): HA 3.690 3.690 3.199 0.491 RESID 13 (A): CA 53.700 53.700 53.077 0.623 RESID 13 (A): H 8.150 8.150 8.255 -0.105 RESID 14 (G): N 109.410 109.410 110.468 -1.058 RESID 14 (G): C 173.310 173.310 173.764 -0.454 RESID 14 (G): CA 44.150 44.150 44.096 0.054 RESID 14 (G): H 4.990 4.990 6.986 -1.996 RESID 15 (Q): N 115.720 115.720 118.476 -2.756 RESID 15 (Q): HA 4.410 4.410 4.784 -0.374 RESID 15 (Q): C 176.310 176.310 177.780 -1.470 RESID 15 (Q): CA 55.570 55.570 53.934 1.636 RESID 15 (Q): CB 31.180 31.180 31.030 0.150 RESID 15 (Q): H 7.170 7.170 7.663 -0.493 RESID 16 (C): N 118.020 118.020 119.795 -1.775 RESID 16 (C): HA 4.590 4.590 4.500 0.090 RESID 16 (C): C 176.730 176.730 177.096 -0.366 RESID 16 (C): CA 61.050 61.050 62.190 -1.140 RESID 16 (C): CB 28.600 28.600 28.093 0.507 RESID 16 (C): H 9.300 9.300 9.409 -0.109 RESID 17 (T): N 113.910 113.910 113.431 0.479 RESID 17 (T): HA 3.180 3.180 4.255 -1.075 RESID 17 (T): C 174.260 174.260 176.231 -1.971 RESID 17 (T): CA 62.800 62.800 65.154 -2.354 RESID 17 (T): CB 69.000 69.000 68.291 0.709 RESID 17 (T): H 7.300 7.300 8.554 -1.254 RESID 18 (W): N 123.650 123.650 124.495 -0.845 RESID 18 (W): HA 4.380 4.380 4.498 -0.118 RESID 18 (W): C 177.910 177.910 177.065 0.845 RESID 18 (W): CA 61.600 61.600 61.239 0.361 RESID 18 (W): CB 31.320 31.320 29.433 1.887 RESID 18 (W): H 6.640 6.640 7.578 -0.938 RESID 19 (Y): N 115.660 115.660 120.301 -4.641 RESID 19 (Y): HA 4.120 4.120 4.110 0.010 RESID 19 (Y): C 177.170 177.170 177.576 -0.406 RESID 19 (Y): CA 61.370 61.370 61.631 -0.261 RESID 19 (Y): CB 42.110 42.110 38.519 3.591 RESID 19 (Y): H 7.680 7.680 9.076 -1.396 RESID 20 (V): N 116.740 116.740 119.483 -2.743 RESID 20 (V): HA 3.030 3.030 3.533 -0.503 RESID 20 (V): C 176.410 176.410 177.927 -1.517 RESID 20 (V): CA 68.360 68.360 67.251 1.109 RESID 20 (V): CB 32.210 32.210 31.882 0.328 RESID 20 (V): H 7.450 7.450 7.770 -0.320 RESID 21 (Y): N 118.550 118.550 120.198 -1.648 RESID 21 (Y): HA 3.560 3.560 4.225 -0.665 RESID 21 (Y): C 176.490 176.490 177.104 -0.614 RESID 21 (Y): CA 63.990 63.990 60.909 3.081 RESID 21 (Y): CB 38.970 38.970 38.403 0.567 RESID 21 (Y): H 8.370 8.370 7.593 0.777 RESID 22 (D): N 115.760 115.760 119.464 -3.704 RESID 22 (D): HA 4.260 4.260 3.983 0.277 RESID 22 (D): C 169.690 169.690 178.539 -8.849 RESID 22 (D): CA 58.010 58.010 57.310 0.700 RESID 22 (D): CB 41.770 41.770 40.258 1.512 RESID 22 (D): H 6.880 6.880 7.823 -0.943 RESID 23 (K): N 121.790 121.790 118.998 2.792 RESID 23 (K): HA 3.610 3.610 3.708 -0.098 RESID 23 (K): C 178.360 178.360 178.508 -0.148 RESID 23 (K): CA 57.990 57.990 57.888 0.102 RESID 23 (K): CB 31.350 31.350 31.635 -0.285 RESID 23 (K): H 7.820 7.820 7.921 -0.101 RESID 24 (V): N 108.790 108.790 110.288 -1.498 RESID 24 (V): HA 4.390 4.390 4.060 0.330 RESID 24 (V): C 176.840 176.840 176.321 0.519 RESID 24 (V): CA 61.430 61.430 61.715 -0.285 RESID 24 (V): CB 31.690 31.690 31.162 0.528 RESID 24 (V): H 7.590 7.590 7.362 0.228 RESID 25 (G): N 110.620 110.620 108.538 2.082 RESID 25 (G): C 175.510 175.510 174.954 0.556 RESID 25 (G): CA 47.110 47.110 45.076 2.034 RESID 25 (G): H 7.680 7.680 7.393 0.287 RESID 26 (G): N 122.410 122.410 106.894 15.516 RESID 26 (G): C 174.470 174.470 173.884 0.586 RESID 26 (G): CA 46.440 46.440 44.557 1.883 RESID 26 (G): H 7.870 7.870 8.029 -0.159 RESID 27 (E): N 116.720 116.720 118.075 -1.355 RESID 27 (E): HA 4.150 4.150 3.941 0.209 RESID 27 (E): C 175.810 175.810 175.701 0.109 RESID 27 (E): CA 58.110 58.110 58.274 -0.164 RESID 27 (E): CB 30.500 30.500 30.164 0.336 RESID 27 (E): H 6.650 6.650 7.201 -0.551 RESID 28 (I): N 125.210 125.210 114.471 10.739 RESID 28 (I): HA 4.040 4.040 4.143 -0.103 RESID 28 (I): CA 60.160 60.160 59.912 0.248 RESID 28 (I): CB 40.940 40.940 40.064 0.876 RESID 28 (I): H 6.330 6.330 7.425 -1.095 RESID 29 (G): C 174.050 174.050 174.800 -0.750 RESID 29 (G): CA 46.190 46.190 44.960 1.230 RESID 30 (S): N 115.530 115.530 113.737 1.793 RESID 30 (S): HA 4.140 4.140 3.409 0.731 RESID 30 (S): C 174.000 174.000 174.901 -0.901 RESID 30 (S): CA 60.180 60.180 60.227 -0.048 RESID 30 (S): CB 65.150 65.150 60.621 4.529 RESID 30 (S): H 8.540 8.540 7.107 1.433 RESID 31 (T): N 124.440 124.440 117.739 6.701 RESID 31 (T): HA 4.460 4.460 4.364 0.096 RESID 31 (T): C 175.390 175.390 174.024 1.366 RESID 31 (T): CA 61.350 61.350 62.563 -1.213 RESID 31 (T): CB 69.190 69.190 68.664 0.526 RESID 31 (T): H 7.070 7.070 8.099 -1.029 RESID 32 (W): N 121.120 121.120 118.278 2.842 RESID 32 (W): HA 4.470 4.470 4.508 -0.038 RESID 32 (W): C 175.720 175.720 176.210 -0.490 RESID 32 (W): CA 57.500 57.500 54.479 3.021 RESID 32 (W): CB 28.670 28.670 27.795 0.875 RESID 32 (W): H 7.750 7.750 7.162 0.588 RESID 33 (G): N 125.330 125.330 110.140 15.190 RESID 33 (G): C 175.520 175.520 173.694 1.826 RESID 33 (G): CA 46.390 46.390 46.002 0.388 RESID 33 (G): H 8.580 8.580 7.784 0.796 RESID 34 (N): N 118.870 118.870 120.767 -1.897 RESID 34 (N): HA 4.720 4.720 5.294 -0.574 RESID 34 (N): C 175.710 175.710 176.502 -0.792 RESID 34 (N): CA 54.630 54.630 51.736 2.894 RESID 34 (N): CB 40.050 40.050 41.224 -1.174 RESID 34 (N): H 8.780 8.780 8.308 0.472 RESID 35 (A): N 121.960 121.960 122.972 -1.012 RESID 35 (A): HA 2.920 2.920 3.407 -0.487 RESID 35 (A): C 169.710 169.710 179.451 -9.741 RESID 35 (A): CA 55.950 55.950 55.597 0.353 RESID 35 (A): CB 20.460 20.460 18.360 2.100 RESID 35 (A): H 8.750 8.750 9.050 -0.300 RESID 36 (N): N 114.940 114.940 116.384 -1.444 RESID 36 (N): HA 4.170 4.170 4.471 -0.301 RESID 36 (N): C 175.200 175.200 176.249 -1.049 RESID 36 (N): CA 55.930 55.930 56.027 -0.097 RESID 36 (N): CB 36.690 36.690 38.676 -1.986 RESID 36 (N): H 8.410 8.410 8.728 -0.318 RESID 37 (N): N 120.180 120.180 117.000 3.180 RESID 37 (N): HA 5.060 5.060 4.957 0.103 RESID 37 (N): C 176.530 176.530 176.193 0.337 RESID 37 (N): CA 54.250 54.250 52.744 1.506 RESID 37 (N): CB 41.720 41.720 39.128 2.592 RESID 37 (N): H 8.850 8.850 8.043 0.807 RESID 38 (W): N 118.410 118.410 123.446 -5.036 RESID 38 (W): HA 4.190 4.190 4.324 -0.134 RESID 38 (W): C 177.390 177.390 178.193 -0.803 RESID 38 (W): CA 63.450 63.450 62.441 1.008 RESID 38 (W): CB 29.680 29.680 28.753 0.926 RESID 38 (W): H 8.240 8.240 8.317 -0.077 RESID 39 (A): N 118.400 118.400 119.853 -1.453 RESID 39 (A): HA 3.770 3.770 3.963 -0.193 RESID 39 (A): C 178.580 178.580 179.536 -0.956 RESID 39 (A): CA 56.760 56.760 55.552 1.208 RESID 39 (A): CB 18.020 18.020 17.487 0.533 RESID 39 (A): H 7.150 7.150 8.844 -1.694 RESID 40 (A): N 121.830 121.830 121.368 0.462 RESID 40 (A): HA 3.990 3.990 3.978 0.012 RESID 40 (A): C 171.320 171.320 179.030 -7.710 RESID 40 (A): CA 55.610 55.610 54.490 1.119 RESID 40 (A): CB 18.840 18.840 18.388 0.452 RESID 40 (A): H 8.060 8.060 7.965 0.095 RESID 41 (A): N 122.200 122.200 120.943 1.257 RESID 41 (A): HA 3.630 3.630 3.907 -0.277 RESID 41 (A): C 170.110 170.110 179.222 -9.112 RESID 41 (A): CA 55.240 55.240 55.000 0.240 RESID 41 (A): CB 18.020 18.020 18.590 -0.570 RESID 41 (A): H 8.250 8.250 8.421 -0.171 RESID 42 (A): N 119.600 119.600 120.663 -1.063 RESID 42 (A): HA 3.270 3.270 3.093 0.177 RESID 42 (A): C 170.160 170.160 179.488 -9.328 RESID 42 (A): CA 55.480 55.480 54.813 0.667 RESID 42 (A): CB 19.890 19.890 17.971 1.919 RESID 42 (A): H 7.710 7.710 8.687 -0.977 RESID 43 (Q): N 118.750 118.750 118.764 -0.014 RESID 43 (Q): HA 4.340 4.340 4.090 0.250 RESID 43 (Q): C 170.980 170.980 179.091 -8.111 RESID 43 (Q): CA 60.200 60.200 58.365 1.835 RESID 43 (Q): CB 29.710 29.710 28.868 0.842 RESID 43 (Q): H 7.880 7.880 7.778 0.102 RESID 44 (G): N 125.760 125.760 105.753 20.007 RESID 44 (G): C 174.300 174.300 175.011 -0.711 RESID 44 (G): CA 47.660 47.660 46.059 1.601 RESID 44 (G): H 8.010 8.010 7.941 0.069 RESID 45 (A): N 121.480 121.480 121.429 0.051 RESID 45 (A): HA 4.620 4.620 4.129 0.491 RESID 45 (A): C 177.190 177.190 177.322 -0.132 RESID 45 (A): CA 52.680 52.680 52.242 0.438 RESID 45 (A): CB 20.560 20.560 19.175 1.385 RESID 45 (A): H 7.540 7.540 7.566 -0.026 RESID 46 (G): N 123.690 123.690 105.755 17.935 RESID 46 (G): C 174.980 174.980 174.700 0.280 RESID 46 (G): CA 46.540 46.540 44.613 1.927 RESID 46 (G): H 7.680 7.680 7.376 0.304 RESID 47 (F): N 119.960 119.960 120.609 -0.649 RESID 47 (F): HA 4.620 4.620 4.439 0.181 RESID 47 (F): C 176.120 176.120 175.883 0.237 RESID 47 (F): CA 59.000 59.000 55.168 3.832 RESID 47 (F): CB 40.350 40.350 38.897 1.453 RESID 47 (F): H 8.280 8.280 8.132 0.148 RESID 48 (T): N 120.680 120.680 120.164 0.516 RESID 48 (T): HA 4.190 4.190 4.318 -0.128 RESID 48 (T): C 173.000 173.000 172.995 0.005 RESID 48 (T): CA 65.150 65.150 62.102 3.049 RESID 48 (T): CB 70.530 70.530 67.621 2.909 RESID 48 (T): H 9.260 9.260 8.631 0.629 RESID 49 (V): N 111.320 111.320 128.962 -17.642 RESID 49 (V): HA 5.380 5.380 4.458 0.922 RESID 49 (V): C 175.570 175.570 175.392 0.178 RESID 49 (V): CA 61.510 61.510 61.363 0.147 RESID 49 (V): CB 34.960 34.960 31.676 3.284 RESID 49 (V): H 8.560 8.560 8.375 0.185 RESID 50 (N): N 125.000 125.000 126.613 -1.613 RESID 50 (N): HA 4.800 4.800 5.097 -0.297 RESID 50 (N): C 174.270 174.270 173.558 0.712 RESID 50 (N): CA 53.430 53.430 52.083 1.347 RESID 50 (N): CB 39.100 39.100 41.645 -2.545 RESID 50 (N): H 9.010 9.010 8.147 0.863 RESID 51 (H): N 114.650 114.650 114.224 0.426 RESID 51 (H): HA 5.760 5.760 5.247 0.513 RESID 51 (H): C 174.060 174.060 173.351 0.709 RESID 51 (H): CA 56.360 56.360 55.594 0.766 RESID 51 (H): CB 29.980 29.980 30.359 -0.379 RESID 51 (H): H 8.550 8.550 8.886 -0.336 RESID 52 (T): N 119.910 119.910 118.306 1.604 RESID 52 (T): HA 4.600 4.600 4.734 -0.134 RESID 52 (T): CA 60.140 60.140 60.264 -0.124 RESID 52 (T): CB 71.890 71.890 70.728 1.162 RESID 52 (T): H 8.500 8.500 8.219 0.281 RESID 53 (P): HA 2.920 2.920 4.127 -1.207 RESID 53 (P): C 175.410 175.410 175.640 -0.230 RESID 53 (P): CA 62.460 62.460 62.738 -0.278 RESID 53 (P): CB 33.410 33.410 32.461 0.949 RESID 54 (S): N 108.990 108.990 115.165 -6.175 RESID 54 (S): HA 4.300 4.300 4.401 -0.101 RESID 54 (S): C 172.380 172.380 172.723 -0.343 RESID 54 (S): CA 58.270 58.270 57.215 1.055 RESID 54 (S): CB 66.620 66.620 64.417 2.203 RESID 54 (S): H 6.000 6.000 7.749 -1.749 RESID 55 (K): N 124.470 124.470 122.099 2.371 RESID 55 (K): HA 3.500 3.500 3.720 -0.220 RESID 55 (K): C 177.150 177.150 177.338 -0.188 RESID 55 (K): CA 59.850 59.850 58.411 1.439 RESID 55 (K): CB 33.010 33.010 31.797 1.213 RESID 55 (K): H 8.860 8.860 8.495 0.365 RESID 56 (G): N 116.710 116.710 114.189 2.521 RESID 56 (G): C 173.430 173.430 173.506 -0.076 RESID 56 (G): CA 45.600 45.600 44.896 0.704 RESID 56 (G): H 8.950 8.950 8.703 0.247 RESID 57 (A): N 118.940 118.940 122.232 -3.292 RESID 57 (A): HA 4.630 4.630 4.851 -0.221 RESID 57 (A): C 174.570 174.570 175.927 -1.357 RESID 57 (A): CA 51.840 51.840 50.862 0.978 RESID 57 (A): CB 20.960 20.960 21.187 -0.227 RESID 57 (A): H 7.420 7.420 7.995 -0.575 RESID 58 (I): N 117.340 117.340 114.850 2.490 RESID 58 (I): HA 4.720 4.720 4.830 -0.110 RESID 58 (I): C 176.920 176.920 174.961 1.959 RESID 58 (I): CA 60.910 60.910 59.558 1.352 RESID 58 (I): CB 41.820 41.820 41.191 0.628 RESID 58 (I): H 8.350 8.350 8.357 -0.007 RESID 59 (L): N 112.330 112.330 118.873 -6.543 RESID 59 (L): HA 4.220 4.220 4.748 -0.528 RESID 59 (L): C 174.530 174.530 174.659 -0.129 RESID 59 (L): CA 56.430 56.430 53.199 3.231 RESID 59 (L): CB 44.160 44.160 45.527 -1.367 RESID 59 (L): H 8.430 8.430 7.466 0.964 RESID 60 (Q): N 111.170 111.170 120.314 -9.144 RESID 60 (Q): HA 4.970 4.970 4.821 0.149 RESID 60 (Q): C 172.980 172.980 173.496 -0.516 RESID 60 (Q): CA 56.720 56.720 55.093 1.627 RESID 60 (Q): CB 30.950 30.950 31.735 -0.785 RESID 60 (Q): H 9.490 9.490 8.247 1.243 RESID 61 (S): N 118.550 118.550 118.051 0.499 RESID 61 (S): HA 4.940 4.940 4.957 -0.017 RESID 61 (S): C 174.370 174.370 174.933 -0.563 RESID 61 (S): CA 56.570 56.570 55.470 1.100 RESID 61 (S): CB 67.130 67.130 64.448 2.682 RESID 61 (S): H 8.800 8.800 8.084 0.716 RESID 62 (S): N 120.910 120.910 120.966 -0.056 RESID 62 (S): HA 4.540 4.540 4.418 0.122 RESID 62 (S): C 173.560 173.560 174.919 -1.359 RESID 62 (S): CA 59.270 59.270 60.277 -1.007 RESID 62 (S): CB 64.390 64.390 63.441 0.950 RESID 62 (S): H 8.900 8.900 8.740 0.160 RESID 63 (E): N 121.810 121.810 119.187 2.623 RESID 63 (E): HA 4.220 4.220 4.586 -0.366 RESID 63 (E): C 176.030 176.030 175.931 0.099 RESID 63 (E): CA 57.840 57.840 55.749 2.091 RESID 63 (E): CB 32.170 32.170 31.783 0.387 RESID 63 (E): H 8.040 8.040 7.416 0.624 RESID 64 (G): N 125.900 125.900 107.092 18.808 RESID 64 (G): CA 45.490 45.490 44.392 1.098 RESID 64 (G): H 8.200 8.200 8.273 -0.073 RESID 65 (P): HA 4.040 4.040 4.406 -0.366 RESID 65 (P): C 177.870 177.870 176.144 1.726 RESID 65 (P): CA 65.610 65.610 64.616 0.994 RESID 65 (P): CB 32.160 32.160 31.982 0.178 RESID 66 (F): N 112.970 112.970 113.328 -0.358 RESID 66 (F): HA 4.920 4.920 4.853 0.067 RESID 66 (F): C 176.190 176.190 174.289 1.901 RESID 66 (F): CA 57.420 57.420 56.124 1.296 RESID 66 (F): CB 42.360 42.360 38.833 3.527 RESID 66 (F): H 8.490 8.490 7.425 1.065 RESID 67 (G): N 124.370 124.370 109.268 15.102 RESID 67 (G): C 172.480 172.480 172.515 -0.035 RESID 67 (G): CA 46.860 46.860 44.553 2.307 RESID 67 (G): H 6.940 6.940 7.600 -0.660 RESID 68 (H): N 117.820 117.820 119.372 -1.552 RESID 68 (H): HA 5.020 5.020 4.860 0.160 RESID 68 (H): C 173.790 173.790 172.909 0.881 RESID 68 (H): CA 58.230 58.230 54.454 3.776 RESID 68 (H): CB 36.120 36.120 31.802 4.318 RESID 68 (H): H 8.590 8.590 8.197 0.393 RESID 69 (V): N 116.830 116.830 121.992 -5.162 RESID 69 (V): HA 5.320 5.320 4.419 0.901 RESID 69 (V): C 173.060 173.060 173.681 -0.621 RESID 69 (V): CA 58.940 58.940 59.494 -0.554 RESID 69 (V): CB 37.700 37.700 33.570 4.130 RESID 69 (V): H 6.040 6.040 7.763 -1.723 RESID 70 (A): N 120.820 120.820 129.083 -8.263 RESID 70 (A): HA 4.510 4.510 4.566 -0.056 RESID 70 (A): C 173.870 173.870 175.827 -1.957 RESID 70 (A): CA 51.560 51.560 50.439 1.121 RESID 70 (A): CB 26.390 26.390 21.242 5.148 RESID 70 (A): H 8.890 8.890 7.756 1.134 RESID 71 (Y): N 121.640 121.640 125.747 -4.107 RESID 71 (Y): HA 4.890 4.890 4.416 0.474 RESID 71 (Y): C 174.620 174.620 174.632 -0.012 RESID 71 (Y): CA 58.140 58.140 58.843 -0.703 RESID 71 (Y): CB 42.850 42.850 39.371 3.479 RESID 71 (Y): H 9.310 9.310 8.443 0.867 RESID 72 (V): N 126.010 126.010 127.302 -1.292 RESID 72 (V): HA 3.880 3.880 3.795 0.085 RESID 72 (V): C 174.250 174.250 175.318 -1.068 RESID 72 (V): CA 64.970 64.970 62.357 2.613 RESID 72 (V): CB 31.470 31.470 31.716 -0.246 RESID 72 (V): H 8.230 8.230 8.639 -0.409 RESID 73 (E): N 112.690 112.690 129.072 -16.382 RESID 73 (E): HA 4.250 4.250 4.238 0.012 RESID 73 (E): C 178.020 178.020 176.186 1.834 RESID 73 (E): CA 58.400 58.400 57.342 1.058 RESID 73 (E): CB 31.050 31.050 31.345 -0.295 RESID 73 (E): H 8.820 8.820 8.569 0.251 RESID 74 (S): N 125.880 125.880 109.500 16.380 RESID 74 (S): HA 4.330 4.330 4.566 -0.236 RESID 74 (S): C 172.030 172.030 172.161 -0.131 RESID 74 (S): CA 59.220 59.220 58.092 1.128 RESID 74 (S): CB 65.620 65.620 65.081 0.539 RESID 74 (S): H 7.900 7.900 7.625 0.275 RESID 75 (V): N 122.760 122.760 122.072 0.688 RESID 75 (V): HA 4.320 4.320 4.106 0.214 RESID 75 (V): C 176.270 176.270 175.452 0.818 RESID 75 (V): CA 63.380 63.380 61.184 2.196 RESID 75 (V): CB 32.750 32.750 33.093 -0.343 RESID 75 (V): H 8.400 8.400 8.443 -0.043 RESID 76 (N): N 125.270 125.270 126.719 -1.449 RESID 76 (N): HA 4.790 4.790 4.910 -0.120 RESID 76 (N): CA 54.260 54.260 52.405 1.855 RESID 76 (N): CB 39.960 39.960 39.300 0.660 RESID 76 (N): H 9.080 9.080 8.991 0.089 RESID 77 (S): HA 4.130 4.130 4.368 -0.238 RESID 77 (S): C 174.410 174.410 174.462 -0.052 RESID 77 (S): CA 62.670 62.670 60.558 2.112 RESID 77 (S): CB 63.600 63.600 62.965 0.635 RESID 78 (D): N 118.590 118.590 119.728 -1.138 RESID 78 (D): HA 4.580 4.580 4.666 -0.086 RESID 78 (D): C 176.790 176.790 176.931 -0.141 RESID 78 (D): CA 53.960 53.960 54.162 -0.202 RESID 78 (D): CB 40.880 40.880 40.372 0.508 RESID 78 (D): H 7.980 7.980 8.047 -0.067 RESID 79 (G): N 109.220 109.220 107.711 1.509 RESID 79 (G): C 173.470 173.470 174.068 -0.598 RESID 79 (G): CA 46.050 46.050 45.370 0.680 RESID 79 (G): H 8.180 8.180 7.646 0.534 RESID 80 (S): N 114.200 114.200 117.983 -3.783 RESID 80 (S): HA 4.350 4.350 4.951 -0.601 RESID 80 (S): C 172.630 172.630 174.099 -1.469 RESID 80 (S): CA 59.580 59.580 58.739 0.841 RESID 80 (S): CB 65.710 65.710 63.941 1.769 RESID 80 (S): H 7.930 7.930 7.654 0.276 RESID 81 (V): N 118.060 118.060 124.015 -5.955 RESID 81 (V): HA 4.690 4.690 4.263 0.427 RESID 81 (V): C 175.220 175.220 175.635 -0.415 RESID 81 (V): CA 61.980 61.980 60.951 1.029 RESID 81 (V): CB 36.810 36.810 32.896 3.914 RESID 81 (V): H 8.820 8.820 8.900 -0.080 RESID 82 (T): N 125.170 125.170 124.907 0.263 RESID 82 (T): HA 5.190 5.190 4.537 0.653 RESID 82 (T): C 174.150 174.150 173.911 0.239 RESID 82 (T): CA 63.440 63.440 63.182 0.258 RESID 82 (T): CB 70.520 70.520 68.657 1.863 RESID 82 (T): H 9.020 9.020 8.974 0.046 RESID 83 (I): N 120.970 120.970 123.530 -2.560 RESID 83 (I): HA 5.640 5.640 5.067 0.573 RESID 83 (I): C 175.030 175.030 173.713 1.317 RESID 83 (I): CA 59.440 59.440 58.733 0.708 RESID 83 (I): CB 42.170 42.170 41.395 0.775 RESID 83 (I): H 9.280 9.280 8.238 1.042 RESID 84 (S): N 115.430 115.430 117.980 -2.550 RESID 84 (S): HA 5.590 5.590 4.974 0.616 RESID 84 (S): C 173.130 173.130 174.071 -0.941 RESID 84 (S): CA 58.050 58.050 57.220 0.830 RESID 84 (S): CB 67.140 67.140 64.542 2.598 RESID 84 (S): H 9.600 9.600 8.949 0.651 RESID 85 (E): N 117.660 117.660 125.775 -8.115 RESID 85 (E): HA 5.180 5.180 5.022 0.158 RESID 85 (E): C 171.780 171.780 174.517 -2.737 RESID 85 (E): CA 54.880 54.880 54.441 0.438 RESID 85 (E): CB 33.540 33.540 32.704 0.836 RESID 85 (E): H 8.800 8.800 8.022 0.778 RESID 86 (M): N 118.950 118.950 121.196 -2.246 RESID 86 (M): HA 5.250 5.250 4.496 0.754 RESID 86 (M): C 175.010 175.010 175.732 -0.722 RESID 86 (M): CA 53.880 53.880 54.544 -0.664 RESID 86 (M): CB 38.240 38.240 35.309 2.931 RESID 86 (M): H 8.490 8.490 8.707 -0.217 RESID 87 (N): N 116.670 116.670 124.911 -8.241 RESID 87 (N): HA 4.190 4.190 4.280 -0.090 RESID 87 (N): C 174.810 174.810 176.179 -1.369 RESID 87 (N): CA 54.520 54.520 56.172 -1.651 RESID 87 (N): CB 39.330 39.330 37.361 1.969 RESID 87 (N): H 8.250 8.250 9.056 -0.806 RESID 88 (Y): N 119.600 119.600 119.829 -0.229 RESID 88 (Y): HA 4.290 4.290 3.858 0.432 RESID 88 (Y): C 175.620 175.620 174.136 1.484 RESID 88 (Y): CA 60.720 60.720 61.050 -0.330 RESID 88 (Y): CB 41.430 41.430 37.424 4.006 RESID 88 (Y): H 8.940 8.940 8.710 0.230 RESID 89 (S): N 113.120 113.120 114.495 -1.375 RESID 89 (S): HA 4.320 4.320 4.456 -0.136 RESID 89 (S): C 174.860 174.860 174.501 0.359 RESID 89 (S): CA 58.690 58.690 57.453 1.238 RESID 89 (S): CB 65.140 65.140 65.408 -0.268 RESID 89 (S): H 8.060 8.060 8.048 0.012 RESID 90 (G): N 110.450 110.450 115.228 -4.778 RESID 90 (G): C 174.680 174.680 173.735 0.945 RESID 90 (G): CA 45.950 45.950 45.029 0.921 RESID 90 (G): H 8.180 8.180 8.427 -0.247 RESID 91 (G): N 108.710 108.710 110.356 -1.646 RESID 91 (G): CA 45.880 45.880 43.181 2.699 RESID 91 (G): H 8.330 8.330 7.757 0.573 RESID 92 (P): HA 4.040 4.040 4.514 -0.474 RESID 92 (P): C 177.930 177.930 176.346 1.584 RESID 92 (P): CA 64.710 64.710 62.294 2.416 RESID 92 (P): CB 32.690 32.690 32.709 -0.020 RESID 93 (F): N 113.220 113.220 117.855 -4.635 RESID 93 (F): HA 4.480 4.480 4.070 0.410 RESID 93 (F): C 174.490 174.490 175.743 -1.253 RESID 93 (F): CA 62.890 62.890 59.410 3.481 RESID 93 (F): CB 37.410 37.410 37.139 0.271 RESID 93 (F): H 8.350 8.350 8.191 0.159 RESID 94 (S): N 115.680 115.680 116.856 -1.176 RESID 94 (S): HA 4.620 4.620 4.447 0.173 RESID 94 (S): C 174.290 174.290 174.932 -0.642 RESID 94 (S): CA 59.150 59.150 58.061 1.089 RESID 94 (S): CB 64.690 64.690 62.904 1.786 RESID 94 (S): H 7.980 7.980 7.852 0.128 RESID 95 (V): N 112.520 112.520 127.278 -14.758 RESID 95 (V): HA 4.830 4.830 3.862 0.968 RESID 95 (V): C 175.770 175.770 176.323 -0.553 RESID 95 (V): CA 62.520 62.520 62.669 -0.149 RESID 95 (V): CB 34.010 34.010 30.759 3.251 RESID 95 (V): H 8.840 8.840 8.139 0.701 RESID 96 (S): N 122.260 122.260 124.362 -2.102 RESID 96 (S): HA 4.810 4.810 4.400 0.410 RESID 96 (S): C 172.250 172.250 174.069 -1.819 RESID 96 (S): CA 58.080 58.080 57.833 0.247 RESID 96 (S): CB 66.590 66.590 62.302 4.288 RESID 96 (S): H 9.190 9.190 8.493 0.697 RESID 97 (S): N 112.810 112.810 124.069 -11.259 RESID 97 (S): HA 5.620 5.620 4.636 0.984 RESID 97 (S): C 174.130 174.130 174.326 -0.196 RESID 97 (S): CA 57.260 57.260 58.790 -1.530 RESID 97 (S): CB 66.740 66.740 62.683 4.057 RESID 97 (S): H 8.290 8.290 8.048 0.242 RESID 98 (R): N 122.640 122.640 127.356 -4.716 RESID 98 (R): HA 4.650 4.650 4.674 -0.024 RESID 98 (R): C 174.030 174.030 174.523 -0.493 RESID 98 (R): CA 56.640 56.640 54.868 1.772 RESID 98 (R): CB 36.240 36.240 34.286 1.954 RESID 98 (R): H 8.380 8.380 7.798 0.582 RESID 99 (T): N 118.220 118.220 117.456 0.764 RESID 99 (T): HA 5.280 5.280 5.141 0.139 RESID 99 (T): C 173.930 173.930 173.957 -0.027 RESID 99 (T): CA 62.820 62.820 61.444 1.376 RESID 99 (T): CB 71.360 71.360 69.727 1.633 RESID 99 (T): H 8.650 8.650 8.381 0.269 RESID 100 (I): N 112.130 112.130 127.415 -15.285 RESID 100 (I): HA 4.290 4.290 4.182 0.108 RESID 100 (I): C 175.190 175.190 176.035 -0.845 RESID 100 (I): CA 60.340 60.340 59.339 1.001 RESID 100 (I): CB 40.390 40.390 37.821 2.569 RESID 100 (I): H 9.560 9.560 8.852 0.708 RESID 101 (S): N 121.940 121.940 123.973 -2.033 RESID 101 (S): HA 4.120 4.120 4.406 -0.286 RESID 101 (S): C 174.230 174.230 175.585 -1.355 RESID 101 (S): CA 59.450 59.450 58.905 0.545 RESID 101 (S): CB 65.410 65.410 64.108 1.302 RESID 101 (S): H 8.860 8.860 8.718 0.142 RESID 102 (A): N 123.870 123.870 128.279 -4.409 RESID 102 (A): HA 3.910 3.910 3.903 0.007 RESID 102 (A): C 170.440 170.440 179.301 -8.861 RESID 102 (A): CA 56.360 56.360 55.104 1.256 RESID 102 (A): CB 19.430 19.430 18.514 0.916 RESID 102 (A): H 8.860 8.860 8.679 0.181 RESID 103 (S): N 109.980 109.980 113.815 -3.835 RESID 103 (S): HA 4.200 4.200 4.032 0.168 RESID 103 (S): C 176.050 176.050 175.738 0.312 RESID 103 (S): CA 61.680 61.680 61.088 0.592 RESID 103 (S): CB 63.640 63.640 62.578 1.062 RESID 103 (S): H 8.180 8.180 8.309 -0.129 RESID 104 (E): N 121.250 121.250 119.185 2.065 RESID 104 (E): HA 4.260 4.260 4.111 0.149 RESID 104 (E): C 178.240 178.240 177.474 0.766 RESID 104 (E): CA 57.960 57.960 56.841 1.119 RESID 104 (E): CB 32.210 32.210 29.841 2.369 RESID 104 (E): H 7.560 7.560 7.554 0.006 RESID 105 (A): N 121.520 121.520 122.998 -1.478 RESID 105 (A): HA 4.060 4.060 4.190 -0.130 RESID 105 (A): C 170.230 170.230 179.517 -9.287 RESID 105 (A): CA 57.080 57.080 54.823 2.257 RESID 105 (A): CB 19.320 19.320 18.309 1.010 RESID 105 (A): H 8.280 8.280 8.111 0.169 RESID 106 (G): N 121.950 121.950 103.881 18.069 RESID 106 (G): C 174.110 174.110 174.536 -0.426 RESID 106 (G): CA 46.780 46.780 45.400 1.380 RESID 106 (G): H 8.360 8.360 7.914 0.446 RESID 107 (N): N 117.130 117.130 118.446 -1.316 RESID 107 (N): HA 4.480 4.480 4.548 -0.068 RESID 107 (N): C 175.110 175.110 176.020 -0.910 RESID 107 (N): CA 54.220 54.220 54.703 -0.483 RESID 107 (N): CB 38.890 38.890 39.744 -0.854 RESID 107 (N): H 7.830 7.830 7.278 0.552 RESID 108 (Y): N 117.300 117.300 119.580 -2.280 RESID 108 (Y): HA 4.620 4.620 4.516 0.104 RESID 108 (Y): C 174.810 174.810 176.445 -1.635 RESID 108 (Y): CA 58.700 58.700 59.064 -0.364 RESID 108 (Y): CB 41.260 41.260 37.246 4.014 RESID 108 (Y): H 7.020 7.020 7.944 -0.924 RESID 109 (N): N 117.260 117.260 120.579 -3.319 RESID 109 (N): HA 5.020 5.020 5.128 -0.108 RESID 109 (N): C 173.590 173.590 174.388 -0.798 RESID 109 (N): CA 53.140 53.140 53.366 -0.226 RESID 109 (N): CB 41.590 41.590 40.306 1.284 RESID 109 (N): H 7.910 7.910 8.434 -0.524 RESID 110 (Y): N 117.410 117.410 115.535 1.875 RESID 110 (Y): HA 5.300 5.300 5.088 0.212 RESID 110 (Y): C 174.450 174.450 173.221 1.229 RESID 110 (Y): CA 57.740 57.740 56.718 1.022 RESID 110 (Y): CB 41.580 41.580 41.159 0.421 RESID 110 (Y): H 9.340 9.340 8.879 0.461 RESID 111 (I): N 123.080 123.080 117.049 6.031 RESID 111 (I): HA 4.360 4.360 4.833 -0.473 RESID 111 (I): C 175.250 175.250 174.019 1.231 RESID 111 (I): CA 61.530 61.530 59.787 1.743 RESID 111 (I): CB 40.560 40.560 41.244 -0.684 RESID 111 (I): H 9.320 9.320 8.444 0.876 RESID 112 (H): N 109.020 109.020 121.549 -12.529 RESID 112 (H): HA 4.560 4.560 4.978 -0.418 RESID 112 (H): C 173.980 173.980 174.631 -0.651 RESID 112 (H): CA 57.550 57.550 54.127 3.423 RESID 112 (H): CB 31.350 31.350 32.151 -0.801 RESID 112 (H): H 8.710 8.710 8.221 0.489 N HA C CA CB H RESID 4 (I): -2.448 -0.215 0.428 2.216 1.135 -0.011 RESID 5 (S): 6.469 ----- 0.515 -0.022 1.029 0.095 RESID 6 (H): ----- 0.370 ----- 0.005 2.421 ----- RESID 7 (S): 6.839 0.299 0.380 0.946 2.164 -0.131 RESID 8 (G): 0.725 ----- 1.038 0.810 ----- 0.171 RESID 9 (N): -1.867 -1.060 -0.493 1.297 -0.743 -0.437 RESID 10 (L): 9.390 0.293 2.206 -0.895 2.170 -1.456 RESID 11 (Y): 3.455 -0.390 -1.148 2.971 -2.347 -0.008 RESID 12 (T): 1.105 -0.538 -0.269 2.535 0.528 -0.357 RESID 13 (A): -14.199 0.491 ----- 0.623 ----- -0.105 RESID 14 (G): -1.058 ----- -0.454 0.054 ----- -1.996 RESID 15 (Q): -2.756 -0.374 -1.470 1.636 0.150 -0.493 RESID 16 (C): -1.775 0.090 -0.366 -1.140 0.507 -0.109 RESID 17 (T): 0.479 -1.075 -1.971 -2.354 0.709 -1.254 RESID 18 (W): -0.845 -0.118 0.845 0.361 1.887 -0.938 RESID 19 (Y): -4.641 0.010 -0.406 -0.261 3.591 -1.396 RESID 20 (V): -2.743 -0.503 -1.517 1.109 0.328 -0.320 RESID 21 (Y): -1.648 -0.665 -0.614 3.081 0.567 0.777 RESID 22 (D): -3.704 0.277 -8.849 0.700 1.512 -0.943 RESID 23 (K): 2.792 -0.098 -0.148 0.102 -0.285 -0.101 RESID 24 (V): -1.498 0.330 0.519 -0.285 0.528 0.228 RESID 25 (G): 2.082 ----- 0.556 2.034 ----- 0.287 RESID 26 (G): 15.516 ----- 0.586 1.883 ----- -0.159 RESID 27 (E): -1.355 0.209 0.109 -0.164 0.336 -0.551 RESID 28 (I): 10.739 -0.103 ----- 0.248 0.876 -1.095 RESID 29 (G): ----- ----- -0.750 1.230 ----- ----- RESID 30 (S): 1.793 0.731 -0.901 -0.048 4.529 1.433 RESID 31 (T): 6.701 0.096 1.366 -1.213 0.526 -1.029 RESID 32 (W): 2.842 -0.038 -0.490 3.021 0.875 0.588 RESID 33 (G): 15.190 ----- 1.826 0.388 ----- 0.796 RESID 34 (N): -1.897 -0.574 -0.792 2.894 -1.174 0.472 RESID 35 (A): -1.012 -0.487 -9.741 0.353 2.100 -0.300 RESID 36 (N): -1.444 -0.301 -1.049 -0.097 -1.986 -0.318 RESID 37 (N): 3.180 0.103 0.337 1.506 2.592 0.807 RESID 38 (W): -5.036 -0.134 -0.803 1.008 0.926 -0.077 RESID 39 (A): -1.453 -0.193 -0.956 1.208 0.533 -1.694 RESID 40 (A): 0.462 0.012 -7.710 1.119 0.452 0.095 RESID 41 (A): 1.257 -0.277 -9.112 0.240 -0.570 -0.171 RESID 42 (A): -1.063 0.177 -9.328 0.667 1.919 -0.977 RESID 43 (Q): -0.014 0.250 -8.111 1.835 0.842 0.102 RESID 44 (G): 20.007 ----- -0.711 1.601 ----- 0.069 RESID 45 (A): 0.051 0.491 -0.132 0.438 1.385 -0.026 RESID 46 (G): 17.935 ----- 0.280 1.927 ----- 0.304 RESID 47 (F): -0.649 0.181 0.237 3.832 1.453 0.148 RESID 48 (T): 0.516 -0.128 0.005 3.049 2.909 0.629 RESID 49 (V): -17.642 0.922 0.178 0.147 3.284 0.185 RESID 50 (N): -1.613 -0.297 0.712 1.347 -2.545 0.863 RESID 51 (H): 0.426 0.513 0.709 0.766 -0.379 -0.336 RESID 52 (T): 1.604 -0.134 ----- -0.124 1.162 0.281 RESID 53 (P): ----- -1.207 -0.230 -0.278 0.949 ----- RESID 54 (S): -6.175 -0.101 -0.343 1.055 2.203 -1.749 RESID 55 (K): 2.371 -0.220 -0.188 1.439 1.213 0.365 RESID 56 (G): 2.521 ----- -0.076 0.704 ----- 0.247 RESID 57 (A): -3.292 -0.221 -1.357 0.978 -0.227 -0.575 RESID 58 (I): 2.490 -0.110 1.959 1.352 0.628 -0.007 RESID 59 (L): -6.543 -0.528 -0.129 3.231 -1.367 0.964 RESID 60 (Q): -9.144 0.149 -0.516 1.627 -0.785 1.243 RESID 61 (S): 0.499 -0.017 -0.563 1.100 2.682 0.716 RESID 62 (S): -0.056 0.122 -1.359 -1.007 0.950 0.160 RESID 63 (E): 2.623 -0.366 0.099 2.091 0.387 0.624 RESID 64 (G): 18.808 ----- ----- 1.098 ----- -0.073 RESID 65 (P): ----- -0.366 1.726 0.994 0.178 ----- RESID 66 (F): -0.358 0.067 1.901 1.296 3.527 1.065 RESID 67 (G): 15.102 ----- -0.035 2.307 ----- -0.660 RESID 68 (H): -1.552 0.160 0.881 3.776 4.318 0.393 RESID 69 (V): -5.162 0.901 -0.621 -0.554 4.130 -1.723 RESID 70 (A): -8.263 -0.056 -1.957 1.121 5.148 1.134 RESID 71 (Y): -4.107 0.474 -0.012 -0.703 3.479 0.867 RESID 72 (V): -1.292 0.085 -1.068 2.613 -0.246 -0.409 RESID 73 (E): -16.382 0.012 1.834 1.058 -0.295 0.251 RESID 74 (S): 16.380 -0.236 -0.131 1.128 0.539 0.275 RESID 75 (V): 0.688 0.214 0.818 2.196 -0.343 -0.043 RESID 76 (N): -1.449 -0.120 ----- 1.855 0.660 0.089 RESID 77 (S): ----- -0.238 -0.052 2.112 0.635 ----- RESID 78 (D): -1.138 -0.086 -0.141 -0.202 0.508 -0.067 RESID 79 (G): 1.509 ----- -0.598 0.680 ----- 0.534 RESID 80 (S): -3.783 -0.601 -1.469 0.841 1.769 0.276 RESID 81 (V): -5.955 0.427 -0.415 1.029 3.914 -0.080 RESID 82 (T): 0.263 0.653 0.239 0.258 1.863 0.046 RESID 83 (I): -2.560 0.573 1.317 0.708 0.775 1.042 RESID 84 (S): -2.550 0.616 -0.941 0.830 2.598 0.651 RESID 85 (E): -8.115 0.158 -2.737 0.438 0.836 0.778 RESID 86 (M): -2.246 0.754 -0.722 -0.664 2.931 -0.217 RESID 87 (N): -8.241 -0.090 -1.369 -1.651 1.969 -0.806 RESID 88 (Y): -0.229 0.432 1.484 -0.330 4.006 0.230 RESID 89 (S): -1.375 -0.136 0.359 1.238 -0.268 0.012 RESID 90 (G): -4.778 ----- 0.945 0.921 ----- -0.247 RESID 91 (G): -1.646 ----- ----- 2.699 ----- 0.573 RESID 92 (P): ----- -0.474 1.584 2.416 -0.020 ----- RESID 93 (F): -4.635 0.410 -1.253 3.481 0.271 0.159 RESID 94 (S): -1.176 0.173 -0.642 1.089 1.786 0.128 RESID 95 (V): -14.758 0.968 -0.553 -0.149 3.251 0.701 RESID 96 (S): -2.102 0.410 -1.819 0.247 4.288 0.697 RESID 97 (S): -11.259 0.984 -0.196 -1.530 4.057 0.242 RESID 98 (R): -4.716 -0.024 -0.493 1.772 1.954 0.582 RESID 99 (T): 0.764 0.139 -0.027 1.376 1.633 0.269 RESID 100 (I): -15.285 0.108 -0.845 1.001 2.569 0.708 RESID 101 (S): -2.033 -0.286 -1.355 0.545 1.302 0.142 RESID 102 (A): -4.409 0.007 -8.861 1.256 0.916 0.181 RESID 103 (S): -3.835 0.168 0.312 0.592 1.062 -0.129 RESID 104 (E): 2.065 0.149 0.766 1.119 2.369 0.006 RESID 105 (A): -1.478 -0.130 -9.287 2.257 1.010 0.169 RESID 106 (G): 18.069 ----- -0.426 1.380 ----- 0.446 RESID 107 (N): -1.316 -0.068 -0.910 -0.483 -0.854 0.552 RESID 108 (Y): -2.280 0.104 -1.635 -0.364 4.014 -0.924 RESID 109 (N): -3.319 -0.108 -0.798 -0.226 1.284 -0.524 RESID 110 (Y): 1.875 0.212 1.229 1.022 0.421 0.461 RESID 111 (I): 6.031 -0.473 1.231 1.743 -0.684 0.876 RESID 112 (H): -12.529 -0.418 -0.651 3.423 -0.801 0.489 DATA CS_STAT_INFO N RMS: 7.030 ppm Count: 103 Average Difference: 0.391 +/- 7.053 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 124 Average Difference: -0.050 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 2.657 ppm Count: 103 Average Difference: 0.814 +/- 2.542 ppm DATA CS_STAT_INFO CA RMS: 1.550 ppm Count: 110 Average Difference: -0.978 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 2.012 ppm Count: 94 Average Difference: -1.242 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 103 Average Difference: -0.026 +/- 0.682 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.724 -0.214 RESID 3 (S): C 174.460 174.460 173.746 0.714 RESID 3 (S): CA 59.400 59.400 58.363 1.037 RESID 3 (S): CB 64.820 64.820 63.423 1.397 RESID 4 (I): N 121.890 121.890 123.170 -1.280 RESID 4 (I): HA 4.210 4.210 4.256 -0.046 RESID 4 (I): C 176.040 176.040 175.921 0.119 RESID 4 (I): CA 62.180 62.180 61.824 0.356 RESID 4 (I): CB 39.930 39.930 38.677 1.253 RESID 4 (I): H 8.180 8.180 8.411 -0.231 RESID 5 (S): N 119.230 119.230 117.173 2.057 RESID 5 (S): C 174.290 174.290 173.813 0.477 RESID 5 (S): CA 59.140 59.140 57.934 1.206 RESID 5 (S): CB 64.930 64.930 63.747 1.183 RESID 5 (S): H 8.270 8.270 8.160 0.110 RESID 6 (H): HA 4.650 4.650 4.536 0.114 RESID 6 (H): CA 57.240 57.240 55.862 1.378 RESID 6 (H): CB 31.150 31.150 29.383 1.767 RESID 7 (S): N 117.260 117.260 119.706 -2.446 RESID 7 (S): HA 4.430 4.430 4.324 0.106 RESID 7 (S): C 174.890 174.890 175.437 -0.547 RESID 7 (S): CA 59.750 59.750 58.705 1.046 RESID 7 (S): CB 64.890 64.890 63.841 1.049 RESID 7 (S): H 8.360 8.360 8.398 -0.038 RESID 8 (G): N 110.140 110.140 112.462 -2.322 RESID 8 (G): C 173.340 173.340 173.745 -0.405 RESID 8 (G): CA 45.920 45.920 46.505 -0.585 RESID 8 (G): H 8.500 8.500 9.055 -0.555 RESID 9 (N): N 118.840 118.840 116.045 2.795 RESID 9 (N): HA 3.430 3.430 5.188 -1.758 RESID 9 (N): C 175.460 175.460 174.743 0.717 RESID 9 (N): CA 53.400 53.400 52.894 0.506 RESID 9 (N): CB 38.780 38.780 40.132 -1.352 RESID 9 (N): H 8.280 8.280 8.029 0.251 RESID 10 (L): N 125.560 125.560 123.921 1.639 RESID 10 (L): HA 4.250 4.250 4.416 -0.166 RESID 10 (L): C 177.320 177.320 176.769 0.551 RESID 10 (L): CA 55.080 55.080 55.214 -0.134 RESID 10 (L): CB 42.110 42.110 42.746 -0.636 RESID 10 (L): H 6.850 6.850 8.136 -1.286 RESID 11 (Y): N 120.920 120.920 118.525 2.395 RESID 11 (Y): HA 4.350 4.350 4.403 -0.053 RESID 11 (Y): C 174.800 174.800 177.053 -2.253 RESID 11 (Y): CA 60.200 60.200 57.983 2.216 RESID 11 (Y): CB 38.520 38.520 39.856 -1.336 RESID 11 (Y): H 7.680 7.680 7.557 0.123 RESID 12 (T): N 118.320 118.320 115.721 2.599 RESID 12 (T): HA 3.680 3.680 3.783 -0.103 RESID 12 (T): C 173.180 173.180 172.976 0.204 RESID 12 (T): CA 65.310 65.310 64.648 0.662 RESID 12 (T): CB 70.080 70.080 68.935 1.145 RESID 12 (T): H 8.320 8.320 7.754 0.566 RESID 13 (A): N 111.540 111.540 119.196 -7.656 RESID 13 (A): HA 3.690 3.690 2.709 0.981 RESID 13 (A): CA 53.700 53.700 51.413 2.287 RESID 13 (A): H 8.150 8.150 7.467 0.683 RESID 14 (G): N 109.410 109.410 105.967 3.443 RESID 14 (G): C 173.310 173.310 174.332 -1.022 RESID 14 (G): CA 44.150 44.150 44.576 -0.426 RESID 14 (G): H 4.990 4.990 6.077 -1.087 RESID 15 (Q): N 115.720 115.720 118.798 -3.078 RESID 15 (Q): HA 4.410 4.410 4.270 0.140 RESID 15 (Q): C 176.310 176.310 177.371 -1.061 RESID 15 (Q): CA 55.570 55.570 56.271 -0.701 RESID 15 (Q): CB 31.180 31.180 29.471 1.709 RESID 15 (Q): H 7.170 7.170 7.845 -0.675 RESID 16 (C): N 118.020 118.020 117.661 0.359 RESID 16 (C): HA 4.590 4.590 4.458 0.132 RESID 16 (C): C 176.730 176.730 177.000 -0.270 RESID 16 (C): CA 61.050 61.050 61.538 -0.488 RESID 16 (C): CB 28.600 28.600 28.178 0.422 RESID 16 (C): H 9.300 9.300 9.197 0.103 RESID 17 (T): N 113.910 113.910 114.430 -0.520 RESID 17 (T): HA 3.180 3.180 4.376 -1.196 RESID 17 (T): C 174.260 174.260 176.253 -1.993 RESID 17 (T): CA 62.800 62.800 65.219 -2.419 RESID 17 (T): CB 69.000 69.000 68.509 0.491 RESID 17 (T): H 7.300 7.300 8.476 -1.176 RESID 18 (W): N 123.650 123.650 124.759 -1.109 RESID 18 (W): HA 4.380 4.380 4.619 -0.239 RESID 18 (W): C 177.910 177.910 177.540 0.370 RESID 18 (W): CA 61.600 61.600 60.718 0.882 RESID 18 (W): CB 31.320 31.320 29.505 1.815 RESID 18 (W): H 6.640 6.640 7.611 -0.971 RESID 19 (Y): N 115.660 115.660 120.380 -4.720 RESID 19 (Y): HA 4.120 4.120 4.008 0.112 RESID 19 (Y): C 177.170 177.170 177.666 -0.496 RESID 19 (Y): CA 61.370 61.370 62.203 -0.833 RESID 19 (Y): CB 42.110 42.110 38.778 3.332 RESID 19 (Y): H 7.680 7.680 9.058 -1.378 RESID 20 (V): N 116.740 116.740 119.342 -2.602 RESID 20 (V): HA 3.030 3.030 3.447 -0.417 RESID 20 (V): C 176.410 176.410 177.759 -1.349 RESID 20 (V): CA 68.360 68.360 67.087 1.273 RESID 20 (V): CB 32.210 32.210 31.937 0.273 RESID 20 (V): H 7.450 7.450 8.180 -0.730 RESID 21 (Y): N 118.550 118.550 120.586 -2.036 RESID 21 (Y): HA 3.560 3.560 4.201 -0.641 RESID 21 (Y): C 176.490 176.490 177.023 -0.533 RESID 21 (Y): CA 63.990 63.990 61.271 2.719 RESID 21 (Y): CB 38.970 38.970 38.301 0.669 RESID 21 (Y): H 8.370 8.370 7.705 0.665 RESID 22 (D): N 115.760 115.760 118.657 -2.897 RESID 22 (D): HA 4.260 4.260 4.054 0.206 RESID 22 (D): C 169.690 169.690 178.298 -8.608 RESID 22 (D): CA 58.010 58.010 56.688 1.323 RESID 22 (D): CB 41.770 41.770 40.363 1.407 RESID 22 (D): H 6.880 6.880 7.788 -0.908 RESID 23 (K): N 121.790 121.790 117.364 4.426 RESID 23 (K): HA 3.610 3.610 3.763 -0.153 RESID 23 (K): C 178.360 178.360 178.805 -0.445 RESID 23 (K): CA 57.990 57.990 57.449 0.541 RESID 23 (K): CB 31.350 31.350 31.548 -0.198 RESID 23 (K): H 7.820 7.820 7.495 0.325 RESID 24 (V): N 108.790 108.790 111.186 -2.396 RESID 24 (V): HA 4.390 4.390 4.104 0.286 RESID 24 (V): C 176.840 176.840 176.135 0.705 RESID 24 (V): CA 61.430 61.430 61.849 -0.419 RESID 24 (V): CB 31.690 31.690 31.589 0.101 RESID 24 (V): H 7.590 7.590 7.463 0.127 RESID 25 (G): N 110.620 110.620 107.966 2.654 RESID 25 (G): C 175.510 175.510 174.979 0.531 RESID 25 (G): CA 47.110 47.110 45.069 2.041 RESID 25 (G): H 7.680 7.680 7.218 0.462 RESID 26 (G): N 122.410 122.410 106.772 15.638 RESID 26 (G): C 174.470 174.470 174.570 -0.100 RESID 26 (G): CA 46.440 46.440 44.889 1.551 RESID 26 (G): H 7.870 7.870 7.903 -0.033 RESID 27 (E): N 116.720 116.720 118.828 -2.108 RESID 27 (E): HA 4.150 4.150 4.175 -0.025 RESID 27 (E): C 175.810 175.810 176.117 -0.307 RESID 27 (E): CA 58.110 58.110 57.514 0.596 RESID 27 (E): CB 30.500 30.500 30.268 0.232 RESID 27 (E): H 6.650 6.650 7.452 -0.802 RESID 28 (I): N 125.210 125.210 115.147 10.063 RESID 28 (I): HA 4.040 4.040 4.493 -0.453 RESID 28 (I): CA 60.160 60.160 60.413 -0.253 RESID 28 (I): CB 40.940 40.940 39.338 1.602 RESID 28 (I): H 6.330 6.330 7.769 -1.439 RESID 29 (G): C 174.050 174.050 175.310 -1.260 RESID 29 (G): CA 46.190 46.190 46.509 -0.319 RESID 30 (S): N 115.530 115.530 114.997 0.533 RESID 30 (S): HA 4.140 4.140 3.214 0.926 RESID 30 (S): C 174.000 174.000 174.135 -0.135 RESID 30 (S): CA 60.180 60.180 60.232 -0.052 RESID 30 (S): CB 65.150 65.150 61.873 3.277 RESID 30 (S): H 8.540 8.540 8.005 0.535 RESID 31 (T): N 124.440 124.440 114.849 9.591 RESID 31 (T): HA 4.460 4.460 4.469 -0.009 RESID 31 (T): C 175.390 175.390 174.798 0.592 RESID 31 (T): CA 61.350 61.350 60.112 1.238 RESID 31 (T): CB 69.190 69.190 69.198 -0.008 RESID 31 (T): H 7.070 7.070 8.099 -1.029 RESID 32 (W): N 121.120 121.120 120.416 0.704 RESID 32 (W): HA 4.470 4.470 4.353 0.117 RESID 32 (W): C 175.720 175.720 176.568 -0.848 RESID 32 (W): CA 57.500 57.500 55.892 1.608 RESID 32 (W): CB 28.670 28.670 27.961 0.709 RESID 32 (W): H 7.750 7.750 7.330 0.420 RESID 33 (G): N 125.330 125.330 109.442 15.888 RESID 33 (G): C 175.520 175.520 173.417 2.103 RESID 33 (G): CA 46.390 46.390 45.633 0.757 RESID 33 (G): H 8.580 8.580 8.110 0.470 RESID 34 (N): N 118.870 118.870 122.169 -3.299 RESID 34 (N): HA 4.720 4.720 5.063 -0.343 RESID 34 (N): C 175.710 175.710 175.985 -0.275 RESID 34 (N): CA 54.630 54.630 51.932 2.698 RESID 34 (N): CB 40.050 40.050 41.073 -1.023 RESID 34 (N): H 8.780 8.780 8.167 0.613 RESID 35 (A): N 121.960 121.960 123.307 -1.347 RESID 35 (A): HA 2.920 2.920 3.736 -0.816 RESID 35 (A): C 169.710 169.710 179.000 -9.290 RESID 35 (A): CA 55.950 55.950 55.255 0.695 RESID 35 (A): CB 20.460 20.460 18.643 1.817 RESID 35 (A): H 8.750 8.750 8.623 0.127 RESID 36 (N): N 114.940 114.940 116.613 -1.673 RESID 36 (N): HA 4.170 4.170 4.620 -0.450 RESID 36 (N): C 175.200 175.200 175.776 -0.576 RESID 36 (N): CA 55.930 55.930 54.292 1.638 RESID 36 (N): CB 36.690 36.690 38.413 -1.723 RESID 36 (N): H 8.410 8.410 8.346 0.064 RESID 37 (N): N 120.180 120.180 117.117 3.063 RESID 37 (N): HA 5.060 5.060 5.011 0.049 RESID 37 (N): C 176.530 176.530 175.407 1.123 RESID 37 (N): CA 54.250 54.250 51.888 2.362 RESID 37 (N): CB 41.720 41.720 39.103 2.617 RESID 37 (N): H 8.850 8.850 7.685 1.165 RESID 38 (W): N 118.410 118.410 123.902 -5.492 RESID 38 (W): HA 4.190 4.190 4.227 -0.037 RESID 38 (W): C 177.390 177.390 177.948 -0.558 RESID 38 (W): CA 63.450 63.450 62.693 0.757 RESID 38 (W): CB 29.680 29.680 28.813 0.867 RESID 38 (W): H 8.240 8.240 8.279 -0.039 RESID 39 (A): N 118.400 118.400 120.813 -2.413 RESID 39 (A): HA 3.770 3.770 3.929 -0.159 RESID 39 (A): C 178.580 178.580 179.518 -0.938 RESID 39 (A): CA 56.760 56.760 55.798 0.962 RESID 39 (A): CB 18.020 18.020 17.470 0.550 RESID 39 (A): H 7.150 7.150 8.410 -1.260 RESID 40 (A): N 121.830 121.830 121.117 0.713 RESID 40 (A): HA 3.990 3.990 4.132 -0.142 RESID 40 (A): C 171.320 171.320 179.612 -8.292 RESID 40 (A): CA 55.610 55.610 54.459 1.151 RESID 40 (A): CB 18.840 18.840 18.359 0.481 RESID 40 (A): H 8.060 8.060 8.171 -0.111 RESID 41 (A): N 122.200 122.200 120.744 1.456 RESID 41 (A): HA 3.630 3.630 3.977 -0.347 RESID 41 (A): C 170.110 170.110 179.082 -8.972 RESID 41 (A): CA 55.240 55.240 54.643 0.597 RESID 41 (A): CB 18.020 18.020 18.778 -0.758 RESID 41 (A): H 8.250 8.250 8.086 0.164 RESID 42 (A): N 119.600 119.600 121.354 -1.754 RESID 42 (A): HA 3.270 3.270 3.346 -0.076 RESID 42 (A): C 170.160 170.160 179.778 -9.618 RESID 42 (A): CA 55.480 55.480 54.782 0.698 RESID 42 (A): CB 19.890 19.890 18.171 1.719 RESID 42 (A): H 7.710 7.710 8.830 -1.120 RESID 43 (Q): N 118.750 118.750 117.861 0.889 RESID 43 (Q): HA 4.340 4.340 4.217 0.123 RESID 43 (Q): C 170.980 170.980 178.956 -7.976 RESID 43 (Q): CA 60.200 60.200 58.060 2.140 RESID 43 (Q): CB 29.710 29.710 28.872 0.838 RESID 43 (Q): H 7.880 7.880 8.391 -0.511 RESID 44 (G): N 125.760 125.760 107.054 18.706 RESID 44 (G): C 174.300 174.300 174.834 -0.534 RESID 44 (G): CA 47.660 47.660 46.199 1.461 RESID 44 (G): H 8.010 8.010 7.617 0.393 RESID 45 (A): N 121.480 121.480 122.606 -1.126 RESID 45 (A): HA 4.620 4.620 4.267 0.353 RESID 45 (A): C 177.190 177.190 177.657 -0.467 RESID 45 (A): CA 52.680 52.680 52.365 0.314 RESID 45 (A): CB 20.560 20.560 19.673 0.887 RESID 45 (A): H 7.540 7.540 7.480 0.060 RESID 46 (G): N 123.690 123.690 104.919 18.771 RESID 46 (G): C 174.980 174.980 173.866 1.114 RESID 46 (G): CA 46.540 46.540 44.699 1.841 RESID 46 (G): H 7.680 7.680 7.741 -0.061 RESID 47 (F): N 119.960 119.960 119.845 0.115 RESID 47 (F): HA 4.620 4.620 5.102 -0.482 RESID 47 (F): C 176.120 176.120 176.263 -0.143 RESID 47 (F): CA 59.000 59.000 54.472 4.528 RESID 47 (F): CB 40.350 40.350 39.593 0.757 RESID 47 (F): H 8.280 8.280 8.010 0.270 RESID 48 (T): N 120.680 120.680 119.975 0.705 RESID 48 (T): HA 4.190 4.190 4.591 -0.401 RESID 48 (T): C 173.000 173.000 173.740 -0.740 RESID 48 (T): CA 65.150 65.150 61.916 3.234 RESID 48 (T): CB 70.530 70.530 68.942 1.588 RESID 48 (T): H 9.260 9.260 8.730 0.530 RESID 49 (V): N 111.320 111.320 125.480 -14.160 RESID 49 (V): HA 5.380 5.380 4.832 0.548 RESID 49 (V): C 175.570 175.570 175.229 0.341 RESID 49 (V): CA 61.510 61.510 61.128 0.382 RESID 49 (V): CB 34.960 34.960 32.085 2.875 RESID 49 (V): H 8.560 8.560 8.785 -0.225 RESID 50 (N): N 125.000 125.000 122.760 2.240 RESID 50 (N): HA 4.800 4.800 4.726 0.074 RESID 50 (N): C 174.270 174.270 174.947 -0.677 RESID 50 (N): CA 53.430 53.430 53.283 0.147 RESID 50 (N): CB 39.100 39.100 39.551 -0.451 RESID 50 (N): H 9.010 9.010 8.949 0.061 RESID 51 (H): N 114.650 114.650 123.272 -8.622 RESID 51 (H): HA 5.760 5.760 4.506 1.254 RESID 51 (H): C 174.060 174.060 175.279 -1.219 RESID 51 (H): CA 56.360 56.360 56.795 -0.435 RESID 51 (H): CB 29.980 29.980 30.674 -0.694 RESID 51 (H): H 8.550 8.550 7.829 0.721 RESID 52 (T): N 119.910 119.910 123.470 -3.560 RESID 52 (T): HA 4.600 4.600 4.136 0.464 RESID 52 (T): CA 60.140 60.140 62.715 -2.575 RESID 52 (T): CB 71.890 71.890 68.708 3.182 RESID 52 (T): H 8.500 8.500 8.281 0.219 RESID 53 (P): HA 2.920 2.920 4.494 -1.574 RESID 53 (P): C 175.410 175.410 175.516 -0.106 RESID 53 (P): CA 62.460 62.460 63.736 -1.276 RESID 53 (P): CB 33.410 33.410 32.192 1.218 RESID 54 (S): N 108.990 108.990 115.315 -6.325 RESID 54 (S): HA 4.300 4.300 4.733 -0.433 RESID 54 (S): C 172.380 172.380 172.922 -0.542 RESID 54 (S): CA 58.270 58.270 56.633 1.637 RESID 54 (S): CB 66.620 66.620 67.128 -0.508 RESID 54 (S): H 6.000 6.000 8.202 -2.202 RESID 55 (K): N 124.470 124.470 121.272 3.198 RESID 55 (K): HA 3.500 3.500 4.069 -0.569 RESID 55 (K): C 177.150 177.150 177.597 -0.447 RESID 55 (K): CA 59.850 59.850 56.890 2.960 RESID 55 (K): CB 33.010 33.010 32.486 0.524 RESID 55 (K): H 8.860 8.860 8.495 0.365 RESID 56 (G): N 116.710 116.710 110.161 6.549 RESID 56 (G): C 173.430 173.430 173.079 0.351 RESID 56 (G): CA 45.600 45.600 45.220 0.380 RESID 56 (G): H 8.950 8.950 8.429 0.521 RESID 57 (A): N 118.940 118.940 120.320 -1.380 RESID 57 (A): HA 4.630 4.630 4.521 0.109 RESID 57 (A): C 174.570 174.570 174.591 -0.021 RESID 57 (A): CA 51.840 51.840 50.733 1.107 RESID 57 (A): CB 20.960 20.960 20.723 0.237 RESID 57 (A): H 7.420 7.420 7.104 0.316 RESID 58 (I): N 117.340 117.340 116.760 0.580 RESID 58 (I): HA 4.720 4.720 4.569 0.151 RESID 58 (I): C 176.920 176.920 173.834 3.086 RESID 58 (I): CA 60.910 60.910 60.491 0.419 RESID 58 (I): CB 41.820 41.820 42.613 -0.793 RESID 58 (I): H 8.350 8.350 7.794 0.556 RESID 59 (L): N 112.330 112.330 123.457 -11.127 RESID 59 (L): HA 4.220 4.220 4.743 -0.523 RESID 59 (L): C 174.530 174.530 174.195 0.335 RESID 59 (L): CA 56.430 56.430 53.134 3.296 RESID 59 (L): CB 44.160 44.160 45.028 -0.868 RESID 59 (L): H 8.430 8.430 8.612 -0.182 RESID 60 (Q): N 111.170 111.170 126.536 -15.366 RESID 60 (Q): HA 4.970 4.970 5.387 -0.417 RESID 60 (Q): C 172.980 172.980 174.830 -1.850 RESID 60 (Q): CA 56.720 56.720 53.759 2.961 RESID 60 (Q): CB 30.950 30.950 32.162 -1.212 RESID 60 (Q): H 9.490 9.490 8.179 1.311 RESID 61 (S): N 118.550 118.550 120.635 -2.085 RESID 61 (S): HA 4.940 4.940 5.099 -0.159 RESID 61 (S): C 174.370 174.370 175.603 -1.233 RESID 61 (S): CA 56.570 56.570 55.882 0.688 RESID 61 (S): CB 67.130 67.130 65.273 1.857 RESID 61 (S): H 8.800 8.800 8.950 -0.150 RESID 62 (S): N 120.910 120.910 121.185 -0.275 RESID 62 (S): HA 4.540 4.540 4.499 0.041 RESID 62 (S): C 173.560 173.560 174.989 -1.429 RESID 62 (S): CA 59.270 59.270 59.464 -0.194 RESID 62 (S): CB 64.390 64.390 63.442 0.948 RESID 62 (S): H 8.900 8.900 8.858 0.042 RESID 63 (E): N 121.810 121.810 121.357 0.453 RESID 63 (E): HA 4.220 4.220 4.541 -0.321 RESID 63 (E): C 176.030 176.030 175.785 0.245 RESID 63 (E): CA 57.840 57.840 55.950 1.890 RESID 63 (E): CB 32.170 32.170 31.187 0.983 RESID 63 (E): H 8.040 8.040 7.565 0.475 RESID 64 (G): N 125.900 125.900 108.043 17.857 RESID 64 (G): CA 45.490 45.490 44.242 1.248 RESID 64 (G): H 8.200 8.200 8.270 -0.070 RESID 65 (P): HA 4.040 4.040 4.134 -0.094 RESID 65 (P): C 177.870 177.870 176.267 1.603 RESID 65 (P): CA 65.610 65.610 64.427 1.183 RESID 65 (P): CB 32.160 32.160 31.789 0.371 RESID 66 (F): N 112.970 112.970 115.098 -2.128 RESID 66 (F): HA 4.920 4.920 4.790 0.130 RESID 66 (F): C 176.190 176.190 175.325 0.865 RESID 66 (F): CA 57.420 57.420 56.916 0.504 RESID 66 (F): CB 42.360 42.360 39.605 2.755 RESID 66 (F): H 8.490 8.490 7.819 0.671 RESID 67 (G): N 124.370 124.370 107.536 16.834 RESID 67 (G): C 172.480 172.480 173.500 -1.020 RESID 67 (G): CA 46.860 46.860 44.697 2.163 RESID 67 (G): H 6.940 6.940 7.783 -0.843 RESID 68 (H): N 117.820 117.820 119.185 -1.365 RESID 68 (H): HA 5.020 5.020 4.840 0.180 RESID 68 (H): C 173.790 173.790 174.232 -0.442 RESID 68 (H): CA 58.230 58.230 55.190 3.040 RESID 68 (H): CB 36.120 36.120 31.331 4.790 RESID 68 (H): H 8.590 8.590 8.091 0.499 RESID 69 (V): N 116.830 116.830 120.421 -3.591 RESID 69 (V): HA 5.320 5.320 5.068 0.252 RESID 69 (V): C 173.060 173.060 174.118 -1.058 RESID 69 (V): CA 58.940 58.940 59.319 -0.379 RESID 69 (V): CB 37.700 37.700 32.508 5.192 RESID 69 (V): H 6.040 6.040 8.174 -2.134 RESID 70 (A): N 120.820 120.820 129.315 -8.495 RESID 70 (A): HA 4.510 4.510 4.674 -0.164 RESID 70 (A): C 173.870 173.870 175.737 -1.867 RESID 70 (A): CA 51.560 51.560 50.048 1.512 RESID 70 (A): CB 26.390 26.390 21.569 4.821 RESID 70 (A): H 8.890 8.890 8.608 0.282 RESID 71 (Y): N 121.640 121.640 127.528 -5.888 RESID 71 (Y): HA 4.890 4.890 4.475 0.415 RESID 71 (Y): C 174.620 174.620 174.370 0.250 RESID 71 (Y): CA 58.140 58.140 58.059 0.081 RESID 71 (Y): CB 42.850 42.850 39.276 3.574 RESID 71 (Y): H 9.310 9.310 8.413 0.897 RESID 72 (V): N 126.010 126.010 127.342 -1.332 RESID 72 (V): HA 3.880 3.880 3.915 -0.035 RESID 72 (V): C 174.250 174.250 175.930 -1.680 RESID 72 (V): CA 64.970 64.970 61.967 3.003 RESID 72 (V): CB 31.470 31.470 30.627 0.844 RESID 72 (V): H 8.230 8.230 8.518 -0.288 RESID 73 (E): N 112.690 112.690 128.200 -15.510 RESID 73 (E): HA 4.250 4.250 4.022 0.228 RESID 73 (E): C 178.020 178.020 176.610 1.410 RESID 73 (E): CA 58.400 58.400 58.393 0.007 RESID 73 (E): CB 31.050 31.050 30.671 0.379 RESID 73 (E): H 8.820 8.820 8.672 0.148 RESID 74 (S): N 125.880 125.880 110.196 15.684 RESID 74 (S): HA 4.330 4.330 4.605 -0.275 RESID 74 (S): C 172.030 172.030 171.627 0.403 RESID 74 (S): CA 59.220 59.220 57.953 1.267 RESID 74 (S): CB 65.620 65.620 65.303 0.317 RESID 74 (S): H 7.900 7.900 7.554 0.346 RESID 75 (V): N 122.760 122.760 120.904 1.856 RESID 75 (V): HA 4.320 4.320 4.190 0.130 RESID 75 (V): C 176.270 176.270 174.624 1.646 RESID 75 (V): CA 63.380 63.380 60.855 2.525 RESID 75 (V): CB 32.750 32.750 33.468 -0.718 RESID 75 (V): H 8.400 8.400 8.483 -0.083 RESID 76 (N): N 125.270 125.270 126.188 -0.918 RESID 76 (N): HA 4.790 4.790 4.935 -0.145 RESID 76 (N): CA 54.260 54.260 52.733 1.527 RESID 76 (N): CB 39.960 39.960 39.655 0.305 RESID 76 (N): H 9.080 9.080 8.974 0.106 RESID 77 (S): HA 4.130 4.130 4.362 -0.233 RESID 77 (S): C 174.410 174.410 174.183 0.227 RESID 77 (S): CA 62.670 62.670 60.669 2.001 RESID 77 (S): CB 63.600 63.600 62.891 0.709 RESID 78 (D): N 118.590 118.590 118.280 0.310 RESID 78 (D): HA 4.580 4.580 4.803 -0.223 RESID 78 (D): C 176.790 176.790 176.920 -0.130 RESID 78 (D): CA 53.960 53.960 53.891 0.069 RESID 78 (D): CB 40.880 40.880 41.197 -0.317 RESID 78 (D): H 7.980 7.980 8.266 -0.286 RESID 79 (G): N 109.220 109.220 107.418 1.802 RESID 79 (G): C 173.470 173.470 173.451 0.019 RESID 79 (G): CA 46.050 46.050 45.063 0.987 RESID 79 (G): H 8.180 8.180 7.730 0.450 RESID 80 (S): N 114.200 114.200 116.848 -2.648 RESID 80 (S): HA 4.350 4.350 4.897 -0.547 RESID 80 (S): C 172.630 172.630 174.362 -1.732 RESID 80 (S): CA 59.580 59.580 57.804 1.776 RESID 80 (S): CB 65.710 65.710 64.694 1.016 RESID 80 (S): H 7.930 7.930 7.569 0.361 RESID 81 (V): N 118.060 118.060 117.665 0.395 RESID 81 (V): HA 4.690 4.690 4.692 -0.002 RESID 81 (V): C 175.220 175.220 175.117 0.103 RESID 81 (V): CA 61.980 61.980 60.112 1.868 RESID 81 (V): CB 36.810 36.810 33.675 3.135 RESID 81 (V): H 8.820 8.820 8.794 0.026 RESID 82 (T): N 125.170 125.170 122.520 2.650 RESID 82 (T): HA 5.190 5.190 4.574 0.616 RESID 82 (T): C 174.150 174.150 173.970 0.180 RESID 82 (T): CA 63.440 63.440 62.996 0.444 RESID 82 (T): CB 70.520 70.520 68.802 1.718 RESID 82 (T): H 9.020 9.020 8.674 0.346 RESID 83 (I): N 120.970 120.970 123.618 -2.648 RESID 83 (I): HA 5.640 5.640 5.039 0.601 RESID 83 (I): C 175.030 175.030 173.918 1.112 RESID 83 (I): CA 59.440 59.440 58.620 0.820 RESID 83 (I): CB 42.170 42.170 41.528 0.642 RESID 83 (I): H 9.280 9.280 8.147 1.133 RESID 84 (S): N 115.430 115.430 116.910 -1.480 RESID 84 (S): HA 5.590 5.590 5.210 0.380 RESID 84 (S): C 173.130 173.130 173.203 -0.073 RESID 84 (S): CA 58.050 58.050 57.365 0.685 RESID 84 (S): CB 67.140 67.140 65.808 1.332 RESID 84 (S): H 9.600 9.600 8.866 0.734 RESID 85 (E): N 117.660 117.660 125.083 -7.423 RESID 85 (E): HA 5.180 5.180 4.871 0.309 RESID 85 (E): C 171.780 171.780 174.689 -2.909 RESID 85 (E): CA 54.880 54.880 54.863 0.017 RESID 85 (E): CB 33.540 33.540 31.720 1.820 RESID 85 (E): H 8.800 8.800 8.090 0.710 RESID 86 (M): N 118.950 118.950 125.943 -6.993 RESID 86 (M): HA 5.250 5.250 4.543 0.707 RESID 86 (M): C 175.010 175.010 177.140 -2.130 RESID 86 (M): CA 53.880 53.880 55.859 -1.979 RESID 86 (M): CB 38.240 38.240 32.937 5.303 RESID 86 (M): H 8.490 8.490 8.718 -0.228 RESID 87 (N): N 116.670 116.670 122.550 -5.880 RESID 87 (N): HA 4.190 4.190 4.426 -0.236 RESID 87 (N): C 174.810 174.810 176.641 -1.831 RESID 87 (N): CA 54.520 54.520 56.432 -1.912 RESID 87 (N): CB 39.330 39.330 37.468 1.863 RESID 87 (N): H 8.250 8.250 8.220 0.030 RESID 88 (Y): N 119.600 119.600 118.252 1.348 RESID 88 (Y): HA 4.290 4.290 4.070 0.220 RESID 88 (Y): C 175.620 175.620 174.464 1.156 RESID 88 (Y): CA 60.720 60.720 60.964 -0.244 RESID 88 (Y): CB 41.430 41.430 37.755 3.675 RESID 88 (Y): H 8.940 8.940 8.678 0.262 RESID 89 (S): N 113.120 113.120 116.063 -2.943 RESID 89 (S): HA 4.320 4.320 4.375 -0.055 RESID 89 (S): C 174.860 174.860 173.762 1.098 RESID 89 (S): CA 58.690 58.690 58.336 0.354 RESID 89 (S): CB 65.140 65.140 62.869 2.271 RESID 89 (S): H 8.060 8.060 8.045 0.015 RESID 90 (G): N 110.450 110.450 114.090 -3.640 RESID 90 (G): C 174.680 174.680 173.400 1.280 RESID 90 (G): CA 45.950 45.950 46.208 -0.258 RESID 90 (G): H 8.180 8.180 8.136 0.044 RESID 91 (G): N 108.710 108.710 110.613 -1.903 RESID 91 (G): CA 45.880 45.880 43.651 2.229 RESID 91 (G): H 8.330 8.330 7.874 0.456 RESID 92 (P): HA 4.040 4.040 4.255 -0.215 RESID 92 (P): C 177.930 177.930 176.433 1.497 RESID 92 (P): CA 64.710 64.710 63.445 1.265 RESID 92 (P): CB 32.690 32.690 31.432 1.258 RESID 93 (F): N 113.220 113.220 117.940 -4.720 RESID 93 (F): HA 4.480 4.480 4.048 0.432 RESID 93 (F): C 174.490 174.490 175.497 -1.007 RESID 93 (F): CA 62.890 62.890 59.341 3.549 RESID 93 (F): CB 37.410 37.410 37.182 0.228 RESID 93 (F): H 8.350 8.350 8.004 0.346 RESID 94 (S): N 115.680 115.680 117.464 -1.784 RESID 94 (S): HA 4.620 4.620 4.455 0.165 RESID 94 (S): C 174.290 174.290 174.424 -0.134 RESID 94 (S): CA 59.150 59.150 58.921 0.229 RESID 94 (S): CB 64.690 64.690 62.650 2.040 RESID 94 (S): H 7.980 7.980 7.857 0.123 RESID 95 (V): N 112.520 112.520 126.246 -13.726 RESID 95 (V): HA 4.830 4.830 3.902 0.928 RESID 95 (V): C 175.770 175.770 175.177 0.593 RESID 95 (V): CA 62.520 62.520 62.544 -0.024 RESID 95 (V): CB 34.010 34.010 31.628 2.382 RESID 95 (V): H 8.840 8.840 8.015 0.825 RESID 96 (S): N 122.260 122.260 123.888 -1.628 RESID 96 (S): HA 4.810 4.810 4.400 0.410 RESID 96 (S): C 172.250 172.250 174.274 -2.024 RESID 96 (S): CA 58.080 58.080 58.350 -0.270 RESID 96 (S): CB 66.590 66.590 63.178 3.412 RESID 96 (S): H 9.190 9.190 8.894 0.296 RESID 97 (S): N 112.810 112.810 123.081 -10.271 RESID 97 (S): HA 5.620 5.620 4.533 1.087 RESID 97 (S): C 174.130 174.130 174.034 0.096 RESID 97 (S): CA 57.260 57.260 58.188 -0.928 RESID 97 (S): CB 66.740 66.740 63.487 3.253 RESID 97 (S): H 8.290 8.290 8.412 -0.122 RESID 98 (R): N 122.640 122.640 127.147 -4.507 RESID 98 (R): HA 4.650 4.650 4.607 0.043 RESID 98 (R): C 174.030 174.030 174.244 -0.214 RESID 98 (R): CA 56.640 56.640 55.693 0.947 RESID 98 (R): CB 36.240 36.240 33.627 2.613 RESID 98 (R): H 8.380 8.380 7.746 0.634 RESID 99 (T): N 118.220 118.220 120.353 -2.133 RESID 99 (T): HA 5.280 5.280 5.064 0.216 RESID 99 (T): C 173.930 173.930 173.888 0.042 RESID 99 (T): CA 62.820 62.820 61.472 1.348 RESID 99 (T): CB 71.360 71.360 69.934 1.426 RESID 99 (T): H 8.650 8.650 8.433 0.217 RESID 100 (I): N 112.130 112.130 128.895 -16.765 RESID 100 (I): HA 4.290 4.290 4.207 0.083 RESID 100 (I): C 175.190 175.190 175.717 -0.527 RESID 100 (I): CA 60.340 60.340 59.289 1.051 RESID 100 (I): CB 40.390 40.390 37.447 2.943 RESID 100 (I): H 9.560 9.560 8.561 0.999 RESID 101 (S): N 121.940 121.940 123.198 -1.258 RESID 101 (S): HA 4.120 4.120 4.423 -0.303 RESID 101 (S): C 174.230 174.230 175.430 -1.200 RESID 101 (S): CA 59.450 59.450 57.738 1.712 RESID 101 (S): CB 65.410 65.410 64.534 0.876 RESID 101 (S): H 8.860 8.860 8.680 0.180 RESID 102 (A): N 123.870 123.870 130.550 -6.680 RESID 102 (A): HA 3.910 3.910 4.020 -0.110 RESID 102 (A): C 170.440 170.440 179.205 -8.765 RESID 102 (A): CA 56.360 56.360 55.418 0.942 RESID 102 (A): CB 19.430 19.430 18.718 0.712 RESID 102 (A): H 8.860 8.860 9.026 -0.166 RESID 103 (S): N 109.980 109.980 113.044 -3.064 RESID 103 (S): HA 4.200 4.200 4.047 0.153 RESID 103 (S): C 176.050 176.050 176.528 -0.478 RESID 103 (S): CA 61.680 61.680 60.838 0.842 RESID 103 (S): CB 63.640 63.640 62.885 0.755 RESID 103 (S): H 8.180 8.180 8.133 0.047 RESID 104 (E): N 121.250 121.250 122.740 -1.490 RESID 104 (E): HA 4.260 4.260 3.974 0.286 RESID 104 (E): C 178.240 178.240 178.961 -0.721 RESID 104 (E): CA 57.960 57.960 58.634 -0.674 RESID 104 (E): CB 32.210 32.210 29.569 2.641 RESID 104 (E): H 7.560 7.560 8.212 -0.652 RESID 105 (A): N 121.520 121.520 121.526 -0.006 RESID 105 (A): HA 4.060 4.060 4.434 -0.374 RESID 105 (A): C 170.230 170.230 180.124 -9.894 RESID 105 (A): CA 57.080 57.080 54.699 2.381 RESID 105 (A): CB 19.320 19.320 18.179 1.141 RESID 105 (A): H 8.280 8.280 8.603 -0.323 RESID 106 (G): N 121.950 121.950 105.753 16.197 RESID 106 (G): C 174.110 174.110 175.361 -1.251 RESID 106 (G): CA 46.780 46.780 46.249 0.531 RESID 106 (G): H 8.360 8.360 7.941 0.419 RESID 107 (N): N 117.130 117.130 117.076 0.054 RESID 107 (N): HA 4.480 4.480 4.582 -0.102 RESID 107 (N): C 175.110 175.110 175.139 -0.029 RESID 107 (N): CA 54.220 54.220 53.214 1.006 RESID 107 (N): CB 38.890 38.890 39.087 -0.197 RESID 107 (N): H 7.830 7.830 7.612 0.218 RESID 108 (Y): N 117.300 117.300 120.149 -2.849 RESID 108 (Y): HA 4.620 4.620 4.621 -0.001 RESID 108 (Y): C 174.810 174.810 176.036 -1.226 RESID 108 (Y): CA 58.700 58.700 58.677 0.023 RESID 108 (Y): CB 41.260 41.260 39.635 1.625 RESID 108 (Y): H 7.020 7.020 7.201 -0.181 RESID 109 (N): N 117.260 117.260 117.713 -0.453 RESID 109 (N): HA 5.020 5.020 5.026 -0.006 RESID 109 (N): C 173.590 173.590 173.784 -0.194 RESID 109 (N): CA 53.140 53.140 52.231 0.909 RESID 109 (N): CB 41.590 41.590 40.532 1.058 RESID 109 (N): H 7.910 7.910 8.440 -0.530 RESID 110 (Y): N 117.410 117.410 126.317 -8.907 RESID 110 (Y): HA 5.300 5.300 5.202 0.098 RESID 110 (Y): C 174.450 174.450 174.564 -0.114 RESID 110 (Y): CA 57.740 57.740 55.340 2.400 RESID 110 (Y): CB 41.580 41.580 40.355 1.225 RESID 110 (Y): H 9.340 9.340 8.253 1.087 RESID 111 (I): N 123.080 123.080 123.880 -0.800 RESID 111 (I): HA 4.360 4.360 4.719 -0.359 RESID 111 (I): C 175.250 175.250 175.108 0.142 RESID 111 (I): CA 61.530 61.530 60.139 1.391 RESID 111 (I): CB 40.560 40.560 37.999 2.561 RESID 111 (I): H 9.320 9.320 8.737 0.583 RESID 112 (H): N 109.020 109.020 127.388 -18.368 RESID 112 (H): HA 4.560 4.560 4.667 -0.107 RESID 112 (H): C 173.980 173.980 175.394 -1.414 RESID 112 (H): CA 57.550 57.550 57.471 0.079 RESID 112 (H): CB 31.350 31.350 31.468 -0.118 RESID 112 (H): H 8.710 8.710 9.059 -0.349 N HA C CA CB H RESID 4 (I): -1.280 -0.046 0.119 0.356 1.253 -0.231 RESID 5 (S): 2.057 ----- 0.477 1.206 1.183 0.110 RESID 6 (H): ----- 0.114 ----- 1.378 1.767 ----- RESID 7 (S): -2.446 0.106 -0.547 1.046 1.049 -0.038 RESID 8 (G): -2.322 ----- -0.405 -0.585 ----- -0.555 RESID 9 (N): 2.795 -1.758 0.717 0.506 -1.352 0.251 RESID 10 (L): 1.639 -0.166 0.551 -0.134 -0.636 -1.286 RESID 11 (Y): 2.395 -0.053 -2.253 2.216 -1.336 0.123 RESID 12 (T): 2.599 -0.103 0.204 0.662 1.145 0.566 RESID 13 (A): -7.656 0.981 ----- 2.287 ----- 0.683 RESID 14 (G): 3.443 ----- -1.022 -0.426 ----- -1.087 RESID 15 (Q): -3.078 0.140 -1.061 -0.701 1.709 -0.675 RESID 16 (C): 0.359 0.132 -0.270 -0.488 0.422 0.103 RESID 17 (T): -0.520 -1.196 -1.993 -2.419 0.491 -1.176 RESID 18 (W): -1.109 -0.239 0.370 0.882 1.815 -0.971 RESID 19 (Y): -4.720 0.112 -0.496 -0.833 3.332 -1.378 RESID 20 (V): -2.602 -0.417 -1.349 1.273 0.273 -0.730 RESID 21 (Y): -2.036 -0.641 -0.533 2.719 0.669 0.665 RESID 22 (D): -2.897 0.206 -8.608 1.323 1.407 -0.908 RESID 23 (K): 4.426 -0.153 -0.445 0.541 -0.198 0.325 RESID 24 (V): -2.396 0.286 0.705 -0.419 0.101 0.127 RESID 25 (G): 2.654 ----- 0.531 2.041 ----- 0.462 RESID 26 (G): 15.638 ----- -0.100 1.551 ----- -0.033 RESID 27 (E): -2.108 -0.025 -0.307 0.596 0.232 -0.802 RESID 28 (I): 10.063 -0.453 ----- -0.253 1.602 -1.439 RESID 29 (G): ----- ----- -1.260 -0.319 ----- ----- RESID 30 (S): 0.533 0.926 -0.135 -0.052 3.277 0.535 RESID 31 (T): 9.591 -0.009 0.592 1.238 -0.008 -1.029 RESID 32 (W): 0.704 0.117 -0.848 1.608 0.709 0.420 RESID 33 (G): 15.888 ----- 2.103 0.757 ----- 0.470 RESID 34 (N): -3.299 -0.343 -0.275 2.698 -1.023 0.613 RESID 35 (A): -1.347 -0.816 -9.290 0.695 1.817 0.127 RESID 36 (N): -1.673 -0.450 -0.576 1.638 -1.723 0.064 RESID 37 (N): 3.063 0.049 1.123 2.362 2.617 1.165 RESID 38 (W): -5.492 -0.037 -0.558 0.757 0.867 -0.039 RESID 39 (A): -2.413 -0.159 -0.938 0.962 0.550 -1.260 RESID 40 (A): 0.713 -0.142 -8.292 1.151 0.481 -0.111 RESID 41 (A): 1.456 -0.347 -8.972 0.597 -0.758 0.164 RESID 42 (A): -1.754 -0.076 -9.618 0.698 1.719 -1.120 RESID 43 (Q): 0.889 0.123 -7.976 2.140 0.838 -0.511 RESID 44 (G): 18.706 ----- -0.534 1.461 ----- 0.393 RESID 45 (A): -1.126 0.353 -0.467 0.314 0.887 0.060 RESID 46 (G): 18.771 ----- 1.114 1.841 ----- -0.061 RESID 47 (F): 0.115 -0.482 -0.143 4.528 0.757 0.270 RESID 48 (T): 0.705 -0.401 -0.740 3.234 1.588 0.530 RESID 49 (V): -14.160 0.548 0.341 0.382 2.875 -0.225 RESID 50 (N): 2.240 0.074 -0.677 0.147 -0.451 0.061 RESID 51 (H): -8.622 1.254 -1.219 -0.435 -0.694 0.721 RESID 52 (T): -3.560 0.464 ----- -2.575 3.182 0.219 RESID 53 (P): ----- -1.574 -0.106 -1.276 1.218 ----- RESID 54 (S): -6.325 -0.433 -0.542 1.637 -0.508 -2.202 RESID 55 (K): 3.198 -0.569 -0.447 2.960 0.524 0.365 RESID 56 (G): 6.549 ----- 0.351 0.380 ----- 0.521 RESID 57 (A): -1.380 0.109 -0.021 1.107 0.237 0.316 RESID 58 (I): 0.580 0.151 3.086 0.419 -0.793 0.556 RESID 59 (L): -11.127 -0.523 0.335 3.296 -0.868 -0.182 RESID 60 (Q): -15.366 -0.417 -1.850 2.961 -1.212 1.311 RESID 61 (S): -2.085 -0.159 -1.233 0.688 1.857 -0.150 RESID 62 (S): -0.275 0.041 -1.429 -0.194 0.948 0.042 RESID 63 (E): 0.453 -0.321 0.245 1.890 0.983 0.475 RESID 64 (G): 17.857 ----- ----- 1.248 ----- -0.070 RESID 65 (P): ----- -0.094 1.603 1.183 0.371 ----- RESID 66 (F): -2.128 0.130 0.865 0.504 2.755 0.671 RESID 67 (G): 16.834 ----- -1.020 2.163 ----- -0.843 RESID 68 (H): -1.365 0.180 -0.442 3.040 4.790 0.499 RESID 69 (V): -3.591 0.252 -1.058 -0.379 5.192 -2.134 RESID 70 (A): -8.495 -0.164 -1.867 1.512 4.821 0.282 RESID 71 (Y): -5.888 0.415 0.250 0.081 3.574 0.897 RESID 72 (V): -1.332 -0.035 -1.680 3.003 0.844 -0.288 RESID 73 (E): -15.510 0.228 1.410 0.007 0.379 0.148 RESID 74 (S): 15.684 -0.275 0.403 1.267 0.317 0.346 RESID 75 (V): 1.856 0.130 1.646 2.525 -0.718 -0.083 RESID 76 (N): -0.918 -0.145 ----- 1.527 0.305 0.106 RESID 77 (S): ----- -0.233 0.227 2.001 0.709 ----- RESID 78 (D): 0.310 -0.223 -0.130 0.069 -0.317 -0.286 RESID 79 (G): 1.802 ----- 0.019 0.987 ----- 0.450 RESID 80 (S): -2.648 -0.547 -1.732 1.776 1.016 0.361 RESID 81 (V): 0.395 -0.002 0.103 1.868 3.135 0.026 RESID 82 (T): 2.650 0.616 0.180 0.444 1.718 0.346 RESID 83 (I): -2.648 0.601 1.112 0.820 0.642 1.133 RESID 84 (S): -1.480 0.380 -0.073 0.685 1.332 0.734 RESID 85 (E): -7.423 0.309 -2.909 0.017 1.820 0.710 RESID 86 (M): -6.993 0.707 -2.130 -1.979 5.303 -0.228 RESID 87 (N): -5.880 -0.236 -1.831 -1.912 1.863 0.030 RESID 88 (Y): 1.348 0.220 1.156 -0.244 3.675 0.262 RESID 89 (S): -2.943 -0.055 1.098 0.354 2.271 0.015 RESID 90 (G): -3.640 ----- 1.280 -0.258 ----- 0.044 RESID 91 (G): -1.903 ----- ----- 2.229 ----- 0.456 RESID 92 (P): ----- -0.215 1.497 1.265 1.258 ----- RESID 93 (F): -4.720 0.432 -1.007 3.549 0.228 0.346 RESID 94 (S): -1.784 0.165 -0.134 0.229 2.040 0.123 RESID 95 (V): -13.726 0.928 0.593 -0.024 2.382 0.825 RESID 96 (S): -1.628 0.410 -2.024 -0.270 3.412 0.296 RESID 97 (S): -10.271 1.087 0.096 -0.928 3.253 -0.122 RESID 98 (R): -4.507 0.043 -0.214 0.947 2.613 0.634 RESID 99 (T): -2.133 0.216 0.042 1.348 1.426 0.217 RESID 100 (I): -16.765 0.083 -0.527 1.051 2.943 0.999 RESID 101 (S): -1.258 -0.303 -1.200 1.712 0.876 0.180 RESID 102 (A): -6.680 -0.110 -8.765 0.942 0.712 -0.166 RESID 103 (S): -3.064 0.153 -0.478 0.842 0.755 0.047 RESID 104 (E): -1.490 0.286 -0.721 -0.674 2.641 -0.652 RESID 105 (A): -0.006 -0.374 -9.894 2.381 1.141 -0.323 RESID 106 (G): 16.197 ----- -1.251 0.531 ----- 0.419 RESID 107 (N): 0.054 -0.102 -0.029 1.006 -0.197 0.218 RESID 108 (Y): -2.849 -0.001 -1.226 0.023 1.625 -0.181 RESID 109 (N): -0.453 -0.006 -0.194 0.909 1.058 -0.530 RESID 110 (Y): -8.907 0.098 -0.114 2.400 1.225 1.087 RESID 111 (I): -0.800 -0.359 0.142 1.391 2.561 0.583 RESID 112 (H): -18.368 -0.107 -1.414 0.079 -0.118 -0.349 DATA CS_STAT_INFO N RMS: 7.107 ppm Count: 103 Average Difference: 0.798 +/- 7.097 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 124 Average Difference: -0.010 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 2.692 ppm Count: 103 Average Difference: 0.915 +/- 2.544 ppm DATA CS_STAT_INFO CA RMS: 1.533 ppm Count: 110 Average Difference: -0.894 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.902 ppm Count: 94 Average Difference: -1.211 +/- 1.474 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 103 Average Difference: -0.018 +/- 0.660 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.332 0.178 RESID 3 (S): C 174.460 174.460 173.432 1.028 RESID 3 (S): CA 59.400 59.400 58.905 0.495 RESID 3 (S): CB 64.820 64.820 63.021 1.799 RESID 4 (I): N 121.890 121.890 121.895 -0.005 RESID 4 (I): HA 4.210 4.210 4.372 -0.162 RESID 4 (I): C 176.040 176.040 177.112 -1.072 RESID 4 (I): CA 62.180 62.180 59.848 2.332 RESID 4 (I): CB 39.930 39.930 36.270 3.659 RESID 4 (I): H 8.180 8.180 8.467 -0.287 RESID 5 (S): N 119.230 119.230 117.466 1.764 RESID 5 (S): C 174.290 174.290 175.610 -1.320 RESID 5 (S): CA 59.140 59.140 60.880 -1.740 RESID 5 (S): CB 64.930 64.930 63.279 1.651 RESID 5 (S): H 8.270 8.270 8.397 -0.127 RESID 6 (H): HA 4.650 4.650 4.640 0.010 RESID 6 (H): CA 57.240 57.240 56.895 0.345 RESID 6 (H): CB 31.150 31.150 30.563 0.587 RESID 7 (S): N 117.260 117.260 111.562 5.698 RESID 7 (S): HA 4.430 4.430 4.579 -0.149 RESID 7 (S): C 174.890 174.890 174.142 0.748 RESID 7 (S): CA 59.750 59.750 58.556 1.194 RESID 7 (S): CB 64.890 64.890 64.418 0.472 RESID 7 (S): H 8.360 8.360 8.075 0.285 RESID 8 (G): N 110.140 110.140 109.578 0.562 RESID 8 (G): C 173.340 173.340 173.683 -0.343 RESID 8 (G): CA 45.920 45.920 44.606 1.314 RESID 8 (G): H 8.500 8.500 8.796 -0.296 RESID 9 (N): N 118.840 118.840 118.137 0.703 RESID 9 (N): HA 3.430 3.430 5.253 -1.823 RESID 9 (N): C 175.460 175.460 175.725 -0.265 RESID 9 (N): CA 53.400 53.400 52.298 1.102 RESID 9 (N): CB 38.780 38.780 40.528 -1.748 RESID 9 (N): H 8.280 8.280 7.717 0.563 RESID 10 (L): N 125.560 125.560 124.281 1.279 RESID 10 (L): HA 4.250 4.250 4.441 -0.191 RESID 10 (L): C 177.320 177.320 176.987 0.333 RESID 10 (L): CA 55.080 55.080 54.822 0.258 RESID 10 (L): CB 42.110 42.110 42.137 -0.027 RESID 10 (L): H 6.850 6.850 8.502 -1.652 RESID 11 (Y): N 120.920 120.920 119.056 1.864 RESID 11 (Y): HA 4.350 4.350 4.445 -0.095 RESID 11 (Y): C 174.800 174.800 177.478 -2.678 RESID 11 (Y): CA 60.200 60.200 59.015 1.185 RESID 11 (Y): CB 38.520 38.520 40.875 -2.355 RESID 11 (Y): H 7.680 7.680 8.566 -0.886 RESID 12 (T): N 118.320 118.320 116.424 1.896 RESID 12 (T): HA 3.680 3.680 4.014 -0.334 RESID 12 (T): C 173.180 173.180 172.851 0.329 RESID 12 (T): CA 65.310 65.310 64.285 1.025 RESID 12 (T): CB 70.080 70.080 69.138 0.942 RESID 12 (T): H 8.320 8.320 8.665 -0.345 RESID 13 (A): N 111.540 111.540 121.737 -10.197 RESID 13 (A): HA 3.690 3.690 2.899 0.791 RESID 13 (A): CA 53.700 53.700 51.717 1.983 RESID 13 (A): H 8.150 8.150 7.575 0.575 RESID 14 (G): N 109.410 109.410 107.271 2.139 RESID 14 (G): C 173.310 173.310 174.260 -0.950 RESID 14 (G): CA 44.150 44.150 44.814 -0.664 RESID 14 (G): H 4.990 4.990 6.551 -1.561 RESID 15 (Q): N 115.720 115.720 118.127 -2.407 RESID 15 (Q): HA 4.410 4.410 4.410 -0.000 RESID 15 (Q): C 176.310 176.310 177.203 -0.893 RESID 15 (Q): CA 55.570 55.570 55.236 0.334 RESID 15 (Q): CB 31.180 31.180 29.833 1.347 RESID 15 (Q): H 7.170 7.170 7.826 -0.656 RESID 16 (C): N 118.020 118.020 118.163 -0.143 RESID 16 (C): HA 4.590 4.590 4.397 0.193 RESID 16 (C): C 176.730 176.730 176.862 -0.132 RESID 16 (C): CA 61.050 61.050 62.172 -1.122 RESID 16 (C): CB 28.600 28.600 27.984 0.616 RESID 16 (C): H 9.300 9.300 9.147 0.153 RESID 17 (T): N 113.910 113.910 113.418 0.492 RESID 17 (T): HA 3.180 3.180 4.200 -1.020 RESID 17 (T): C 174.260 174.260 176.171 -1.911 RESID 17 (T): CA 62.800 62.800 65.357 -2.557 RESID 17 (T): CB 69.000 69.000 68.221 0.779 RESID 17 (T): H 7.300 7.300 8.333 -1.033 RESID 18 (W): N 123.650 123.650 124.362 -0.712 RESID 18 (W): HA 4.380 4.380 4.473 -0.093 RESID 18 (W): C 177.910 177.910 177.425 0.485 RESID 18 (W): CA 61.600 61.600 60.929 0.671 RESID 18 (W): CB 31.320 31.320 29.364 1.956 RESID 18 (W): H 6.640 6.640 7.551 -0.911 RESID 19 (Y): N 115.660 115.660 119.605 -3.945 RESID 19 (Y): HA 4.120 4.120 4.080 0.040 RESID 19 (Y): C 177.170 177.170 177.496 -0.326 RESID 19 (Y): CA 61.370 61.370 61.809 -0.439 RESID 19 (Y): CB 42.110 42.110 38.422 3.688 RESID 19 (Y): H 7.680 7.680 9.054 -1.374 RESID 20 (V): N 116.740 116.740 119.743 -3.003 RESID 20 (V): HA 3.030 3.030 3.539 -0.509 RESID 20 (V): C 176.410 176.410 177.924 -1.514 RESID 20 (V): CA 68.360 68.360 67.566 0.794 RESID 20 (V): CB 32.210 32.210 31.655 0.555 RESID 20 (V): H 7.450 7.450 7.905 -0.455 RESID 21 (Y): N 118.550 118.550 121.067 -2.517 RESID 21 (Y): HA 3.560 3.560 4.213 -0.653 RESID 21 (Y): C 176.490 176.490 177.047 -0.557 RESID 21 (Y): CA 63.990 63.990 61.218 2.772 RESID 21 (Y): CB 38.970 38.970 38.349 0.621 RESID 21 (Y): H 8.370 8.370 8.427 -0.057 RESID 22 (D): N 115.760 115.760 118.864 -3.104 RESID 22 (D): HA 4.260 4.260 3.986 0.274 RESID 22 (D): C 169.690 169.690 178.622 -8.932 RESID 22 (D): CA 58.010 58.010 57.170 0.840 RESID 22 (D): CB 41.770 41.770 40.334 1.436 RESID 22 (D): H 6.880 6.880 8.005 -1.125 RESID 23 (K): N 121.790 121.790 118.824 2.966 RESID 23 (K): HA 3.610 3.610 3.683 -0.073 RESID 23 (K): C 178.360 178.360 178.717 -0.357 RESID 23 (K): CA 57.990 57.990 58.127 -0.136 RESID 23 (K): CB 31.350 31.350 31.443 -0.093 RESID 23 (K): H 7.820 7.820 8.028 -0.208 RESID 24 (V): N 108.790 108.790 111.480 -2.690 RESID 24 (V): HA 4.390 4.390 4.059 0.331 RESID 24 (V): C 176.840 176.840 176.172 0.668 RESID 24 (V): CA 61.430 61.430 61.792 -0.362 RESID 24 (V): CB 31.690 31.690 30.753 0.937 RESID 24 (V): H 7.590 7.590 7.385 0.205 RESID 25 (G): N 110.620 110.620 108.465 2.155 RESID 25 (G): C 175.510 175.510 174.870 0.640 RESID 25 (G): CA 47.110 47.110 44.720 2.390 RESID 25 (G): H 7.680 7.680 7.398 0.282 RESID 26 (G): N 122.410 122.410 107.130 15.280 RESID 26 (G): C 174.470 174.470 173.965 0.505 RESID 26 (G): CA 46.440 46.440 45.086 1.354 RESID 26 (G): H 7.870 7.870 8.018 -0.148 RESID 27 (E): N 116.720 116.720 117.585 -0.865 RESID 27 (E): HA 4.150 4.150 4.202 -0.052 RESID 27 (E): C 175.810 175.810 175.377 0.433 RESID 27 (E): CA 58.110 58.110 57.067 1.043 RESID 27 (E): CB 30.500 30.500 30.590 -0.090 RESID 27 (E): H 6.650 6.650 8.215 -1.565 RESID 28 (I): N 125.210 125.210 117.455 7.755 RESID 28 (I): HA 4.040 4.040 4.373 -0.333 RESID 28 (I): CA 60.160 60.160 60.746 -0.586 RESID 28 (I): CB 40.940 40.940 39.994 0.946 RESID 28 (I): H 6.330 6.330 7.431 -1.101 RESID 29 (G): C 174.050 174.050 173.929 0.121 RESID 29 (G): CA 46.190 46.190 45.460 0.730 RESID 30 (S): N 115.530 115.530 114.538 0.992 RESID 30 (S): HA 4.140 4.140 3.535 0.605 RESID 30 (S): C 174.000 174.000 174.126 -0.126 RESID 30 (S): CA 60.180 60.180 58.722 1.458 RESID 30 (S): CB 65.150 65.150 63.503 1.647 RESID 30 (S): H 8.540 8.540 8.244 0.296 RESID 31 (T): N 124.440 124.440 109.513 14.927 RESID 31 (T): HA 4.460 4.460 4.577 -0.117 RESID 31 (T): C 175.390 175.390 174.688 0.702 RESID 31 (T): CA 61.350 61.350 60.734 0.616 RESID 31 (T): CB 69.190 69.190 69.364 -0.174 RESID 31 (T): H 7.070 7.070 7.411 -0.341 RESID 32 (W): N 121.120 121.120 120.760 0.360 RESID 32 (W): HA 4.470 4.470 4.432 0.038 RESID 32 (W): C 175.720 175.720 176.420 -0.700 RESID 32 (W): CA 57.500 57.500 56.720 0.780 RESID 32 (W): CB 28.670 28.670 27.650 1.020 RESID 32 (W): H 7.750 7.750 7.336 0.414 RESID 33 (G): N 125.330 125.330 109.754 15.576 RESID 33 (G): C 175.520 175.520 173.460 2.060 RESID 33 (G): CA 46.390 46.390 45.515 0.875 RESID 33 (G): H 8.580 8.580 8.266 0.314 RESID 34 (N): N 118.870 118.870 120.733 -1.863 RESID 34 (N): HA 4.720 4.720 5.131 -0.411 RESID 34 (N): C 175.710 175.710 176.146 -0.436 RESID 34 (N): CA 54.630 54.630 51.810 2.820 RESID 34 (N): CB 40.050 40.050 40.954 -0.904 RESID 34 (N): H 8.780 8.780 8.188 0.592 RESID 35 (A): N 121.960 121.960 122.595 -0.635 RESID 35 (A): HA 2.920 2.920 3.461 -0.541 RESID 35 (A): C 169.710 169.710 177.959 -8.249 RESID 35 (A): CA 55.950 55.950 54.895 1.055 RESID 35 (A): CB 20.460 20.460 18.244 2.216 RESID 35 (A): H 8.750 8.750 8.759 -0.009 RESID 36 (N): N 114.940 114.940 114.564 0.376 RESID 36 (N): HA 4.170 4.170 4.587 -0.417 RESID 36 (N): C 175.200 175.200 175.533 -0.333 RESID 36 (N): CA 55.930 55.930 54.717 1.213 RESID 36 (N): CB 36.690 36.690 38.721 -2.031 RESID 36 (N): H 8.410 8.410 8.266 0.144 RESID 37 (N): N 120.180 120.180 117.731 2.449 RESID 37 (N): HA 5.060 5.060 4.918 0.142 RESID 37 (N): C 176.530 176.530 176.297 0.233 RESID 37 (N): CA 54.250 54.250 52.589 1.661 RESID 37 (N): CB 41.720 41.720 38.586 3.134 RESID 37 (N): H 8.850 8.850 8.138 0.712 RESID 38 (W): N 118.410 118.410 122.891 -4.481 RESID 38 (W): HA 4.190 4.190 4.301 -0.111 RESID 38 (W): C 177.390 177.390 178.129 -0.739 RESID 38 (W): CA 63.450 63.450 62.606 0.844 RESID 38 (W): CB 29.680 29.680 28.867 0.813 RESID 38 (W): H 8.240 8.240 7.458 0.782 RESID 39 (A): N 118.400 118.400 119.833 -1.433 RESID 39 (A): HA 3.770 3.770 4.005 -0.235 RESID 39 (A): C 178.580 178.580 179.551 -0.971 RESID 39 (A): CA 56.760 56.760 55.720 1.040 RESID 39 (A): CB 18.020 18.020 17.709 0.311 RESID 39 (A): H 7.150 7.150 8.844 -1.694 RESID 40 (A): N 121.830 121.830 121.405 0.425 RESID 40 (A): HA 3.990 3.990 4.059 -0.069 RESID 40 (A): C 171.320 171.320 179.388 -8.068 RESID 40 (A): CA 55.610 55.610 54.613 0.997 RESID 40 (A): CB 18.840 18.840 18.366 0.474 RESID 40 (A): H 8.060 8.060 8.063 -0.003 RESID 41 (A): N 122.200 122.200 120.808 1.392 RESID 41 (A): HA 3.630 3.630 3.924 -0.294 RESID 41 (A): C 170.110 170.110 179.232 -9.122 RESID 41 (A): CA 55.240 55.240 54.943 0.297 RESID 41 (A): CB 18.020 18.020 18.568 -0.548 RESID 41 (A): H 8.250 8.250 8.320 -0.070 RESID 42 (A): N 119.600 119.600 121.195 -1.595 RESID 42 (A): HA 3.270 3.270 3.155 0.115 RESID 42 (A): C 170.160 170.160 179.482 -9.322 RESID 42 (A): CA 55.480 55.480 54.693 0.787 RESID 42 (A): CB 19.890 19.890 18.272 1.618 RESID 42 (A): H 7.710 7.710 8.713 -1.003 RESID 43 (Q): N 118.750 118.750 118.522 0.228 RESID 43 (Q): HA 4.340 4.340 4.186 0.154 RESID 43 (Q): C 170.980 170.980 179.128 -8.148 RESID 43 (Q): CA 60.200 60.200 58.273 1.927 RESID 43 (Q): CB 29.710 29.710 28.961 0.749 RESID 43 (Q): H 7.880 7.880 8.134 -0.254 RESID 44 (G): N 125.760 125.760 106.932 18.828 RESID 44 (G): C 174.300 174.300 175.171 -0.871 RESID 44 (G): CA 47.660 47.660 46.251 1.409 RESID 44 (G): H 8.010 8.010 7.997 0.013 RESID 45 (A): N 121.480 121.480 122.807 -1.327 RESID 45 (A): HA 4.620 4.620 4.213 0.407 RESID 45 (A): C 177.190 177.190 177.567 -0.377 RESID 45 (A): CA 52.680 52.680 52.338 0.342 RESID 45 (A): CB 20.560 20.560 19.605 0.955 RESID 45 (A): H 7.540 7.540 7.740 -0.200 RESID 46 (G): N 123.690 123.690 105.714 17.976 RESID 46 (G): C 174.980 174.980 173.677 1.303 RESID 46 (G): CA 46.540 46.540 44.649 1.891 RESID 46 (G): H 7.680 7.680 7.638 0.042 RESID 47 (F): N 119.960 119.960 119.620 0.340 RESID 47 (F): HA 4.620 4.620 5.064 -0.444 RESID 47 (F): C 176.120 176.120 176.080 0.040 RESID 47 (F): CA 59.000 59.000 53.641 5.359 RESID 47 (F): CB 40.350 40.350 40.203 0.147 RESID 47 (F): H 8.280 8.280 8.110 0.170 RESID 48 (T): N 120.680 120.680 120.622 0.058 RESID 48 (T): HA 4.190 4.190 4.506 -0.316 RESID 48 (T): C 173.000 173.000 173.849 -0.849 RESID 48 (T): CA 65.150 65.150 62.703 2.447 RESID 48 (T): CB 70.530 70.530 68.443 2.087 RESID 48 (T): H 9.260 9.260 8.754 0.506 RESID 49 (V): N 111.320 111.320 125.099 -13.779 RESID 49 (V): HA 5.380 5.380 5.175 0.205 RESID 49 (V): C 175.570 175.570 174.614 0.956 RESID 49 (V): CA 61.510 61.510 60.412 1.098 RESID 49 (V): CB 34.960 34.960 33.930 1.030 RESID 49 (V): H 8.560 8.560 8.383 0.177 RESID 50 (N): N 125.000 125.000 126.414 -1.414 RESID 50 (N): HA 4.800 4.800 4.893 -0.093 RESID 50 (N): C 174.270 174.270 173.657 0.613 RESID 50 (N): CA 53.430 53.430 51.951 1.479 RESID 50 (N): CB 39.100 39.100 41.400 -2.300 RESID 50 (N): H 9.010 9.010 8.601 0.409 RESID 51 (H): N 114.650 114.650 115.135 -0.485 RESID 51 (H): HA 5.760 5.760 4.845 0.915 RESID 51 (H): C 174.060 174.060 173.031 1.029 RESID 51 (H): CA 56.360 56.360 55.637 0.723 RESID 51 (H): CB 29.980 29.980 29.876 0.104 RESID 51 (H): H 8.550 8.550 8.280 0.270 RESID 52 (T): N 119.910 119.910 119.099 0.811 RESID 52 (T): HA 4.600 4.600 4.483 0.117 RESID 52 (T): CA 60.140 60.140 59.724 0.416 RESID 52 (T): CB 71.890 71.890 70.930 0.960 RESID 52 (T): H 8.500 8.500 7.405 1.095 RESID 53 (P): HA 2.920 2.920 4.352 -1.432 RESID 53 (P): C 175.410 175.410 175.784 -0.374 RESID 53 (P): CA 62.460 62.460 63.048 -0.588 RESID 53 (P): CB 33.410 33.410 32.136 1.274 RESID 54 (S): N 108.990 108.990 117.121 -8.131 RESID 54 (S): HA 4.300 4.300 4.629 -0.329 RESID 54 (S): C 172.380 172.380 173.177 -0.797 RESID 54 (S): CA 58.270 58.270 56.791 1.479 RESID 54 (S): CB 66.620 66.620 66.287 0.333 RESID 54 (S): H 6.000 6.000 8.196 -2.196 RESID 55 (K): N 124.470 124.470 124.681 -0.211 RESID 55 (K): HA 3.500 3.500 3.907 -0.407 RESID 55 (K): C 177.150 177.150 177.337 -0.187 RESID 55 (K): CA 59.850 59.850 57.797 2.053 RESID 55 (K): CB 33.010 33.010 31.582 1.427 RESID 55 (K): H 8.860 8.860 8.927 -0.067 RESID 56 (G): N 116.710 116.710 113.421 3.289 RESID 56 (G): C 173.430 173.430 173.598 -0.168 RESID 56 (G): CA 45.600 45.600 44.642 0.958 RESID 56 (G): H 8.950 8.950 8.269 0.681 RESID 57 (A): N 118.940 118.940 122.076 -3.136 RESID 57 (A): HA 4.630 4.630 4.638 -0.008 RESID 57 (A): C 174.570 174.570 175.194 -0.624 RESID 57 (A): CA 51.840 51.840 50.296 1.544 RESID 57 (A): CB 20.960 20.960 21.464 -0.504 RESID 57 (A): H 7.420 7.420 7.964 -0.544 RESID 58 (I): N 117.340 117.340 116.046 1.294 RESID 58 (I): HA 4.720 4.720 4.737 -0.017 RESID 58 (I): C 176.920 176.920 174.396 2.524 RESID 58 (I): CA 60.910 60.910 59.785 1.125 RESID 58 (I): CB 41.820 41.820 42.519 -0.699 RESID 58 (I): H 8.350 8.350 8.230 0.120 RESID 59 (L): N 112.330 112.330 120.829 -8.499 RESID 59 (L): HA 4.220 4.220 4.937 -0.717 RESID 59 (L): C 174.530 174.530 174.423 0.107 RESID 59 (L): CA 56.430 56.430 53.775 2.655 RESID 59 (L): CB 44.160 44.160 46.484 -2.324 RESID 59 (L): H 8.430 8.430 8.319 0.111 RESID 60 (Q): N 111.170 111.170 123.496 -12.326 RESID 60 (Q): HA 4.970 4.970 5.290 -0.320 RESID 60 (Q): C 172.980 172.980 173.760 -0.780 RESID 60 (Q): CA 56.720 56.720 54.445 2.275 RESID 60 (Q): CB 30.950 30.950 33.336 -2.386 RESID 60 (Q): H 9.490 9.490 8.480 1.010 RESID 61 (S): N 118.550 118.550 118.923 -0.373 RESID 61 (S): HA 4.940 4.940 4.888 0.052 RESID 61 (S): C 174.370 174.370 174.243 0.127 RESID 61 (S): CA 56.570 56.570 57.026 -0.456 RESID 61 (S): CB 67.130 67.130 64.933 2.197 RESID 61 (S): H 8.800 8.800 8.712 0.088 RESID 62 (S): N 120.910 120.910 121.777 -0.867 RESID 62 (S): HA 4.540 4.540 4.598 -0.058 RESID 62 (S): C 173.560 173.560 174.932 -1.372 RESID 62 (S): CA 59.270 59.270 59.728 -0.458 RESID 62 (S): CB 64.390 64.390 63.673 0.717 RESID 62 (S): H 8.900 8.900 8.980 -0.080 RESID 63 (E): N 121.810 121.810 120.938 0.872 RESID 63 (E): HA 4.220 4.220 4.395 -0.175 RESID 63 (E): C 176.030 176.030 176.512 -0.482 RESID 63 (E): CA 57.840 57.840 56.699 1.141 RESID 63 (E): CB 32.170 32.170 30.511 1.659 RESID 63 (E): H 8.040 8.040 7.539 0.501 RESID 64 (G): N 125.900 125.900 109.189 16.711 RESID 64 (G): CA 45.490 45.490 44.926 0.564 RESID 64 (G): H 8.200 8.200 8.452 -0.252 RESID 65 (P): HA 4.040 4.040 4.428 -0.388 RESID 65 (P): C 177.870 177.870 176.513 1.357 RESID 65 (P): CA 65.610 65.610 63.589 2.021 RESID 65 (P): CB 32.160 32.160 32.031 0.129 RESID 66 (F): N 112.970 112.970 118.271 -5.301 RESID 66 (F): HA 4.920 4.920 4.583 0.337 RESID 66 (F): C 176.190 176.190 175.814 0.376 RESID 66 (F): CA 57.420 57.420 59.292 -1.872 RESID 66 (F): CB 42.360 42.360 39.932 2.428 RESID 66 (F): H 8.490 8.490 8.131 0.359 RESID 67 (G): N 124.370 124.370 104.762 19.608 RESID 67 (G): C 172.480 172.480 173.095 -0.615 RESID 67 (G): CA 46.860 46.860 45.123 1.737 RESID 67 (G): H 6.940 6.940 7.618 -0.678 RESID 68 (H): N 117.820 117.820 118.623 -0.803 RESID 68 (H): HA 5.020 5.020 5.071 -0.051 RESID 68 (H): C 173.790 173.790 173.730 0.060 RESID 68 (H): CA 58.230 58.230 55.669 2.561 RESID 68 (H): CB 36.120 36.120 31.639 4.481 RESID 68 (H): H 8.590 8.590 8.708 -0.118 RESID 69 (V): N 116.830 116.830 119.034 -2.204 RESID 69 (V): HA 5.320 5.320 5.036 0.284 RESID 69 (V): C 173.060 173.060 174.038 -0.978 RESID 69 (V): CA 58.940 58.940 59.091 -0.151 RESID 69 (V): CB 37.700 37.700 33.157 4.543 RESID 69 (V): H 6.040 6.040 7.933 -1.893 RESID 70 (A): N 120.820 120.820 129.004 -8.184 RESID 70 (A): HA 4.510 4.510 4.656 -0.146 RESID 70 (A): C 173.870 173.870 175.278 -1.408 RESID 70 (A): CA 51.560 51.560 50.503 1.057 RESID 70 (A): CB 26.390 26.390 22.394 3.996 RESID 70 (A): H 8.890 8.890 8.058 0.832 RESID 71 (Y): N 121.640 121.640 124.898 -3.258 RESID 71 (Y): HA 4.890 4.890 4.438 0.452 RESID 71 (Y): C 174.620 174.620 173.865 0.755 RESID 71 (Y): CA 58.140 58.140 58.373 -0.233 RESID 71 (Y): CB 42.850 42.850 39.651 3.200 RESID 71 (Y): H 9.310 9.310 8.226 1.084 RESID 72 (V): N 126.010 126.010 127.694 -1.684 RESID 72 (V): HA 3.880 3.880 3.872 0.008 RESID 72 (V): C 174.250 174.250 175.392 -1.142 RESID 72 (V): CA 64.970 64.970 62.371 2.599 RESID 72 (V): CB 31.470 31.470 31.131 0.339 RESID 72 (V): H 8.230 8.230 8.242 -0.012 RESID 73 (E): N 112.690 112.690 129.044 -16.354 RESID 73 (E): HA 4.250 4.250 4.149 0.101 RESID 73 (E): C 178.020 178.020 176.613 1.407 RESID 73 (E): CA 58.400 58.400 57.609 0.791 RESID 73 (E): CB 31.050 31.050 30.984 0.066 RESID 73 (E): H 8.820 8.820 8.423 0.397 RESID 74 (S): N 125.880 125.880 112.624 13.256 RESID 74 (S): HA 4.330 4.330 4.530 -0.200 RESID 74 (S): C 172.030 172.030 171.821 0.209 RESID 74 (S): CA 59.220 59.220 57.868 1.351 RESID 74 (S): CB 65.620 65.620 65.093 0.527 RESID 74 (S): H 7.900 7.900 7.883 0.017 RESID 75 (V): N 122.760 122.760 123.786 -1.026 RESID 75 (V): HA 4.320 4.320 4.298 0.022 RESID 75 (V): C 176.270 176.270 174.126 2.144 RESID 75 (V): CA 63.380 63.380 60.482 2.898 RESID 75 (V): CB 32.750 32.750 33.583 -0.833 RESID 75 (V): H 8.400 8.400 8.413 -0.013 RESID 76 (N): N 125.270 125.270 126.624 -1.354 RESID 76 (N): HA 4.790 4.790 4.935 -0.145 RESID 76 (N): CA 54.260 54.260 52.983 1.277 RESID 76 (N): CB 39.960 39.960 39.882 0.078 RESID 76 (N): H 9.080 9.080 8.649 0.431 RESID 77 (S): HA 4.130 4.130 4.261 -0.131 RESID 77 (S): C 174.410 174.410 175.022 -0.612 RESID 77 (S): CA 62.670 62.670 60.731 1.939 RESID 77 (S): CB 63.600 63.600 62.863 0.737 RESID 78 (D): N 118.590 118.590 120.975 -2.385 RESID 78 (D): HA 4.580 4.580 4.490 0.090 RESID 78 (D): C 176.790 176.790 177.420 -0.630 RESID 78 (D): CA 53.960 53.960 54.333 -0.373 RESID 78 (D): CB 40.880 40.880 40.660 0.220 RESID 78 (D): H 7.980 7.980 8.349 -0.369 RESID 79 (G): N 109.220 109.220 108.012 1.208 RESID 79 (G): C 173.470 173.470 173.909 -0.439 RESID 79 (G): CA 46.050 46.050 44.840 1.210 RESID 79 (G): H 8.180 8.180 7.943 0.237 RESID 80 (S): N 114.200 114.200 118.908 -4.708 RESID 80 (S): HA 4.350 4.350 4.929 -0.579 RESID 80 (S): C 172.630 172.630 174.053 -1.423 RESID 80 (S): CA 59.580 59.580 59.418 0.162 RESID 80 (S): CB 65.710 65.710 64.082 1.628 RESID 80 (S): H 7.930 7.930 7.697 0.233 RESID 81 (V): N 118.060 118.060 124.819 -6.759 RESID 81 (V): HA 4.690 4.690 4.242 0.448 RESID 81 (V): C 175.220 175.220 175.267 -0.047 RESID 81 (V): CA 61.980 61.980 61.132 0.848 RESID 81 (V): CB 36.810 36.810 32.769 4.041 RESID 81 (V): H 8.820 8.820 8.997 -0.177 RESID 82 (T): N 125.170 125.170 124.691 0.479 RESID 82 (T): HA 5.190 5.190 4.599 0.591 RESID 82 (T): C 174.150 174.150 173.808 0.342 RESID 82 (T): CA 63.440 63.440 62.705 0.735 RESID 82 (T): CB 70.520 70.520 68.688 1.832 RESID 82 (T): H 9.020 9.020 8.891 0.129 RESID 83 (I): N 120.970 120.970 123.303 -2.333 RESID 83 (I): HA 5.640 5.640 5.013 0.627 RESID 83 (I): C 175.030 175.030 173.771 1.259 RESID 83 (I): CA 59.440 59.440 58.742 0.698 RESID 83 (I): CB 42.170 42.170 41.766 0.404 RESID 83 (I): H 9.280 9.280 7.795 1.485 RESID 84 (S): N 115.430 115.430 117.177 -1.747 RESID 84 (S): HA 5.590 5.590 4.990 0.600 RESID 84 (S): C 173.130 173.130 173.183 -0.053 RESID 84 (S): CA 58.050 58.050 57.963 0.087 RESID 84 (S): CB 67.140 67.140 65.826 1.314 RESID 84 (S): H 9.600 9.600 8.961 0.639 RESID 85 (E): N 117.660 117.660 124.761 -7.101 RESID 85 (E): HA 5.180 5.180 4.982 0.198 RESID 85 (E): C 171.780 171.780 174.416 -2.636 RESID 85 (E): CA 54.880 54.880 54.675 0.205 RESID 85 (E): CB 33.540 33.540 32.465 1.075 RESID 85 (E): H 8.800 8.800 8.181 0.619 RESID 86 (M): N 118.950 118.950 126.745 -7.795 RESID 86 (M): HA 5.250 5.250 4.229 1.021 RESID 86 (M): C 175.010 175.010 176.153 -1.143 RESID 86 (M): CA 53.880 53.880 56.405 -2.525 RESID 86 (M): CB 38.240 38.240 32.751 5.489 RESID 86 (M): H 8.490 8.490 8.780 -0.290 RESID 87 (N): N 116.670 116.670 126.325 -9.655 RESID 87 (N): HA 4.190 4.190 4.344 -0.154 RESID 87 (N): C 174.810 174.810 175.905 -1.095 RESID 87 (N): CA 54.520 54.520 56.718 -2.199 RESID 87 (N): CB 39.330 39.330 37.418 1.912 RESID 87 (N): H 8.250 8.250 9.161 -0.911 RESID 88 (Y): N 119.600 119.600 116.999 2.601 RESID 88 (Y): HA 4.290 4.290 3.974 0.316 RESID 88 (Y): C 175.620 175.620 174.149 1.471 RESID 88 (Y): CA 60.720 60.720 61.068 -0.348 RESID 88 (Y): CB 41.430 41.430 37.751 3.679 RESID 88 (Y): H 8.940 8.940 8.689 0.251 RESID 89 (S): N 113.120 113.120 115.228 -2.108 RESID 89 (S): HA 4.320 4.320 4.350 -0.030 RESID 89 (S): C 174.860 174.860 173.582 1.278 RESID 89 (S): CA 58.690 58.690 58.339 0.351 RESID 89 (S): CB 65.140 65.140 62.546 2.594 RESID 89 (S): H 8.060 8.060 8.025 0.035 RESID 90 (G): N 110.450 110.450 113.261 -2.811 RESID 90 (G): C 174.680 174.680 173.531 1.149 RESID 90 (G): CA 45.950 45.950 46.072 -0.122 RESID 90 (G): H 8.180 8.180 7.785 0.395 RESID 91 (G): N 108.710 108.710 112.074 -3.364 RESID 91 (G): CA 45.880 45.880 43.145 2.735 RESID 91 (G): H 8.330 8.330 8.503 -0.173 RESID 92 (P): HA 4.040 4.040 4.306 -0.266 RESID 92 (P): C 177.930 177.930 176.416 1.514 RESID 92 (P): CA 64.710 64.710 63.577 1.133 RESID 92 (P): CB 32.690 32.690 31.658 1.032 RESID 93 (F): N 113.220 113.220 119.661 -6.441 RESID 93 (F): HA 4.480 4.480 4.079 0.401 RESID 93 (F): C 174.490 174.490 175.811 -1.321 RESID 93 (F): CA 62.890 62.890 59.692 3.198 RESID 93 (F): CB 37.410 37.410 36.987 0.423 RESID 93 (F): H 8.350 8.350 8.201 0.149 RESID 94 (S): N 115.680 115.680 118.081 -2.401 RESID 94 (S): HA 4.620 4.620 4.442 0.178 RESID 94 (S): C 174.290 174.290 174.576 -0.286 RESID 94 (S): CA 59.150 59.150 58.326 0.824 RESID 94 (S): CB 64.690 64.690 63.223 1.467 RESID 94 (S): H 7.980 7.980 7.865 0.115 RESID 95 (V): N 112.520 112.520 128.048 -15.528 RESID 95 (V): HA 4.830 4.830 3.835 0.995 RESID 95 (V): C 175.770 175.770 175.028 0.742 RESID 95 (V): CA 62.520 62.520 62.581 -0.062 RESID 95 (V): CB 34.010 34.010 31.464 2.546 RESID 95 (V): H 8.840 8.840 8.005 0.835 RESID 96 (S): N 122.260 122.260 126.374 -4.114 RESID 96 (S): HA 4.810 4.810 4.432 0.378 RESID 96 (S): C 172.250 172.250 174.137 -1.887 RESID 96 (S): CA 58.080 58.080 58.618 -0.538 RESID 96 (S): CB 66.590 66.590 63.025 3.565 RESID 96 (S): H 9.190 9.190 9.014 0.176 RESID 97 (S): N 112.810 112.810 122.285 -9.475 RESID 97 (S): HA 5.620 5.620 4.491 1.129 RESID 97 (S): C 174.130 174.130 174.470 -0.340 RESID 97 (S): CA 57.260 57.260 59.304 -2.044 RESID 97 (S): CB 66.740 66.740 63.289 3.451 RESID 97 (S): H 8.290 8.290 8.547 -0.257 RESID 98 (R): N 122.640 122.640 126.856 -4.216 RESID 98 (R): HA 4.650 4.650 4.763 -0.113 RESID 98 (R): C 174.030 174.030 174.825 -0.795 RESID 98 (R): CA 56.640 56.640 55.071 1.569 RESID 98 (R): CB 36.240 36.240 34.236 2.004 RESID 98 (R): H 8.380 8.380 8.096 0.284 RESID 99 (T): N 118.220 118.220 117.292 0.928 RESID 99 (T): HA 5.280 5.280 5.374 -0.094 RESID 99 (T): C 173.930 173.930 173.586 0.344 RESID 99 (T): CA 62.820 62.820 61.744 1.076 RESID 99 (T): CB 71.360 71.360 70.393 0.967 RESID 99 (T): H 8.650 8.650 8.258 0.392 RESID 100 (I): N 112.130 112.130 127.103 -14.973 RESID 100 (I): HA 4.290 4.290 4.344 -0.054 RESID 100 (I): C 175.190 175.190 176.085 -0.895 RESID 100 (I): CA 60.340 60.340 60.131 0.209 RESID 100 (I): CB 40.390 40.390 38.891 1.499 RESID 100 (I): H 9.560 9.560 8.320 1.240 RESID 101 (S): N 121.940 121.940 122.564 -0.624 RESID 101 (S): HA 4.120 4.120 4.518 -0.398 RESID 101 (S): C 174.230 174.230 175.836 -1.606 RESID 101 (S): CA 59.450 59.450 57.789 1.661 RESID 101 (S): CB 65.410 65.410 64.725 0.685 RESID 101 (S): H 8.860 8.860 8.732 0.128 RESID 102 (A): N 123.870 123.870 127.923 -4.053 RESID 102 (A): HA 3.910 3.910 3.975 -0.065 RESID 102 (A): C 170.440 170.440 180.090 -9.650 RESID 102 (A): CA 56.360 56.360 55.349 1.011 RESID 102 (A): CB 19.430 19.430 18.402 1.028 RESID 102 (A): H 8.860 8.860 8.897 -0.037 RESID 103 (S): N 109.980 109.980 113.137 -3.157 RESID 103 (S): HA 4.200 4.200 4.121 0.079 RESID 103 (S): C 176.050 176.050 176.002 0.048 RESID 103 (S): CA 61.680 61.680 61.158 0.522 RESID 103 (S): CB 63.640 63.640 62.867 0.773 RESID 103 (S): H 8.180 8.180 8.337 -0.157 RESID 104 (E): N 121.250 121.250 120.469 0.781 RESID 104 (E): HA 4.260 4.260 4.144 0.116 RESID 104 (E): C 178.240 178.240 178.759 -0.519 RESID 104 (E): CA 57.960 57.960 57.976 -0.016 RESID 104 (E): CB 32.210 32.210 29.928 2.282 RESID 104 (E): H 7.560 7.560 7.863 -0.303 RESID 105 (A): N 121.520 121.520 123.089 -1.569 RESID 105 (A): HA 4.060 4.060 4.371 -0.311 RESID 105 (A): C 170.230 170.230 179.889 -9.659 RESID 105 (A): CA 57.080 57.080 54.953 2.127 RESID 105 (A): CB 19.320 19.320 18.302 1.018 RESID 105 (A): H 8.280 8.280 8.541 -0.261 RESID 106 (G): N 121.950 121.950 104.873 17.077 RESID 106 (G): C 174.110 174.110 174.918 -0.808 RESID 106 (G): CA 46.780 46.780 45.710 1.070 RESID 106 (G): H 8.360 8.360 8.084 0.276 RESID 107 (N): N 117.130 117.130 117.339 -0.209 RESID 107 (N): HA 4.480 4.480 4.375 0.105 RESID 107 (N): C 175.110 175.110 175.126 -0.016 RESID 107 (N): CA 54.220 54.220 53.880 0.340 RESID 107 (N): CB 38.890 38.890 39.085 -0.195 RESID 107 (N): H 7.830 7.830 7.457 0.373 RESID 108 (Y): N 117.300 117.300 118.655 -1.355 RESID 108 (Y): HA 4.620 4.620 4.759 -0.139 RESID 108 (Y): C 174.810 174.810 175.729 -0.919 RESID 108 (Y): CA 58.700 58.700 58.496 0.204 RESID 108 (Y): CB 41.260 41.260 39.087 2.173 RESID 108 (Y): H 7.020 7.020 7.399 -0.379 RESID 109 (N): N 117.260 117.260 119.937 -2.677 RESID 109 (N): HA 5.020 5.020 5.188 -0.168 RESID 109 (N): C 173.590 173.590 174.133 -0.543 RESID 109 (N): CA 53.140 53.140 53.305 -0.165 RESID 109 (N): CB 41.590 41.590 41.008 0.582 RESID 109 (N): H 7.910 7.910 8.837 -0.927 RESID 110 (Y): N 117.410 117.410 115.810 1.600 RESID 110 (Y): HA 5.300 5.300 5.080 0.220 RESID 110 (Y): C 174.450 174.450 173.550 0.900 RESID 110 (Y): CA 57.740 57.740 55.316 2.425 RESID 110 (Y): CB 41.580 41.580 40.791 0.789 RESID 110 (Y): H 9.340 9.340 8.581 0.759 RESID 111 (I): N 123.080 123.080 115.802 7.278 RESID 111 (I): HA 4.360 4.360 4.586 -0.226 RESID 111 (I): C 175.250 175.250 174.082 1.168 RESID 111 (I): CA 61.530 61.530 59.836 1.694 RESID 111 (I): CB 40.560 40.560 40.369 0.191 RESID 111 (I): H 9.320 9.320 8.249 1.071 RESID 112 (H): N 109.020 109.020 125.673 -16.653 RESID 112 (H): HA 4.560 4.560 4.634 -0.074 RESID 112 (H): C 173.980 173.980 174.651 -0.671 RESID 112 (H): CA 57.550 57.550 55.970 1.580 RESID 112 (H): CB 31.350 31.350 32.087 -0.737 RESID 112 (H): H 8.710 8.710 8.556 0.154 N HA C CA CB H RESID 4 (I): -0.005 -0.162 -1.072 2.332 3.659 -0.287 RESID 5 (S): 1.764 ----- -1.320 -1.740 1.651 -0.127 RESID 6 (H): ----- 0.010 ----- 0.345 0.587 ----- RESID 7 (S): 5.698 -0.149 0.748 1.194 0.472 0.285 RESID 8 (G): 0.562 ----- -0.343 1.314 ----- -0.296 RESID 9 (N): 0.703 -1.823 -0.265 1.102 -1.748 0.563 RESID 10 (L): 1.279 -0.191 0.333 0.258 -0.027 -1.652 RESID 11 (Y): 1.864 -0.095 -2.678 1.185 -2.355 -0.886 RESID 12 (T): 1.896 -0.334 0.329 1.025 0.942 -0.345 RESID 13 (A): -10.197 0.791 ----- 1.983 ----- 0.575 RESID 14 (G): 2.139 ----- -0.950 -0.664 ----- -1.561 RESID 15 (Q): -2.407 -0.000 -0.893 0.334 1.347 -0.656 RESID 16 (C): -0.143 0.193 -0.132 -1.122 0.616 0.153 RESID 17 (T): 0.492 -1.020 -1.911 -2.557 0.779 -1.033 RESID 18 (W): -0.712 -0.093 0.485 0.671 1.956 -0.911 RESID 19 (Y): -3.945 0.040 -0.326 -0.439 3.688 -1.374 RESID 20 (V): -3.003 -0.509 -1.514 0.794 0.555 -0.455 RESID 21 (Y): -2.517 -0.653 -0.557 2.772 0.621 -0.057 RESID 22 (D): -3.104 0.274 -8.932 0.840 1.436 -1.125 RESID 23 (K): 2.966 -0.073 -0.357 -0.136 -0.093 -0.208 RESID 24 (V): -2.690 0.331 0.668 -0.362 0.937 0.205 RESID 25 (G): 2.155 ----- 0.640 2.390 ----- 0.282 RESID 26 (G): 15.280 ----- 0.505 1.354 ----- -0.148 RESID 27 (E): -0.865 -0.052 0.433 1.043 -0.090 -1.565 RESID 28 (I): 7.755 -0.333 ----- -0.586 0.946 -1.101 RESID 29 (G): ----- ----- 0.121 0.730 ----- ----- RESID 30 (S): 0.992 0.605 -0.126 1.458 1.647 0.296 RESID 31 (T): 14.927 -0.117 0.702 0.616 -0.174 -0.341 RESID 32 (W): 0.360 0.038 -0.700 0.780 1.020 0.414 RESID 33 (G): 15.576 ----- 2.060 0.875 ----- 0.314 RESID 34 (N): -1.863 -0.411 -0.436 2.820 -0.904 0.592 RESID 35 (A): -0.635 -0.541 -8.249 1.055 2.216 -0.009 RESID 36 (N): 0.376 -0.417 -0.333 1.213 -2.031 0.144 RESID 37 (N): 2.449 0.142 0.233 1.661 3.134 0.712 RESID 38 (W): -4.481 -0.111 -0.739 0.844 0.813 0.782 RESID 39 (A): -1.433 -0.235 -0.971 1.040 0.311 -1.694 RESID 40 (A): 0.425 -0.069 -8.068 0.997 0.474 -0.003 RESID 41 (A): 1.392 -0.294 -9.122 0.297 -0.548 -0.070 RESID 42 (A): -1.595 0.115 -9.322 0.787 1.618 -1.003 RESID 43 (Q): 0.228 0.154 -8.148 1.927 0.749 -0.254 RESID 44 (G): 18.828 ----- -0.871 1.409 ----- 0.013 RESID 45 (A): -1.327 0.407 -0.377 0.342 0.955 -0.200 RESID 46 (G): 17.976 ----- 1.303 1.891 ----- 0.042 RESID 47 (F): 0.340 -0.444 0.040 5.359 0.147 0.170 RESID 48 (T): 0.058 -0.316 -0.849 2.447 2.087 0.506 RESID 49 (V): -13.779 0.205 0.956 1.098 1.030 0.177 RESID 50 (N): -1.414 -0.093 0.613 1.479 -2.300 0.409 RESID 51 (H): -0.485 0.915 1.029 0.723 0.104 0.270 RESID 52 (T): 0.811 0.117 ----- 0.416 0.960 1.095 RESID 53 (P): ----- -1.432 -0.374 -0.588 1.274 ----- RESID 54 (S): -8.131 -0.329 -0.797 1.479 0.333 -2.196 RESID 55 (K): -0.211 -0.407 -0.187 2.053 1.427 -0.067 RESID 56 (G): 3.289 ----- -0.168 0.958 ----- 0.681 RESID 57 (A): -3.136 -0.008 -0.624 1.544 -0.504 -0.544 RESID 58 (I): 1.294 -0.017 2.524 1.125 -0.699 0.120 RESID 59 (L): -8.499 -0.717 0.107 2.655 -2.324 0.111 RESID 60 (Q): -12.326 -0.320 -0.780 2.275 -2.386 1.010 RESID 61 (S): -0.373 0.052 0.127 -0.456 2.197 0.088 RESID 62 (S): -0.867 -0.058 -1.372 -0.458 0.717 -0.080 RESID 63 (E): 0.872 -0.175 -0.482 1.141 1.659 0.501 RESID 64 (G): 16.711 ----- ----- 0.564 ----- -0.252 RESID 65 (P): ----- -0.388 1.357 2.021 0.129 ----- RESID 66 (F): -5.301 0.337 0.376 -1.872 2.428 0.359 RESID 67 (G): 19.608 ----- -0.615 1.737 ----- -0.678 RESID 68 (H): -0.803 -0.051 0.060 2.561 4.481 -0.118 RESID 69 (V): -2.204 0.284 -0.978 -0.151 4.543 -1.893 RESID 70 (A): -8.184 -0.146 -1.408 1.057 3.996 0.832 RESID 71 (Y): -3.258 0.452 0.755 -0.233 3.200 1.084 RESID 72 (V): -1.684 0.008 -1.142 2.599 0.339 -0.012 RESID 73 (E): -16.354 0.101 1.407 0.791 0.066 0.397 RESID 74 (S): 13.256 -0.200 0.209 1.351 0.527 0.017 RESID 75 (V): -1.026 0.022 2.144 2.898 -0.833 -0.013 RESID 76 (N): -1.354 -0.145 ----- 1.277 0.078 0.431 RESID 77 (S): ----- -0.131 -0.612 1.939 0.737 ----- RESID 78 (D): -2.385 0.090 -0.630 -0.373 0.220 -0.369 RESID 79 (G): 1.208 ----- -0.439 1.210 ----- 0.237 RESID 80 (S): -4.708 -0.579 -1.423 0.162 1.628 0.233 RESID 81 (V): -6.759 0.448 -0.047 0.848 4.041 -0.177 RESID 82 (T): 0.479 0.591 0.342 0.735 1.832 0.129 RESID 83 (I): -2.333 0.627 1.259 0.698 0.404 1.485 RESID 84 (S): -1.747 0.600 -0.053 0.087 1.314 0.639 RESID 85 (E): -7.101 0.198 -2.636 0.205 1.075 0.619 RESID 86 (M): -7.795 1.021 -1.143 -2.525 5.489 -0.290 RESID 87 (N): -9.655 -0.154 -1.095 -2.199 1.912 -0.911 RESID 88 (Y): 2.601 0.316 1.471 -0.348 3.679 0.251 RESID 89 (S): -2.108 -0.030 1.278 0.351 2.594 0.035 RESID 90 (G): -2.811 ----- 1.149 -0.122 ----- 0.395 RESID 91 (G): -3.364 ----- ----- 2.735 ----- -0.173 RESID 92 (P): ----- -0.266 1.514 1.133 1.032 ----- RESID 93 (F): -6.441 0.401 -1.321 3.198 0.423 0.149 RESID 94 (S): -2.401 0.178 -0.286 0.824 1.467 0.115 RESID 95 (V): -15.528 0.995 0.742 -0.062 2.546 0.835 RESID 96 (S): -4.114 0.378 -1.887 -0.538 3.565 0.176 RESID 97 (S): -9.475 1.129 -0.340 -2.044 3.451 -0.257 RESID 98 (R): -4.216 -0.113 -0.795 1.569 2.004 0.284 RESID 99 (T): 0.928 -0.094 0.344 1.076 0.967 0.392 RESID 100 (I): -14.973 -0.054 -0.895 0.209 1.499 1.240 RESID 101 (S): -0.624 -0.398 -1.606 1.661 0.685 0.128 RESID 102 (A): -4.053 -0.065 -9.650 1.011 1.028 -0.037 RESID 103 (S): -3.157 0.079 0.048 0.522 0.773 -0.157 RESID 104 (E): 0.781 0.116 -0.519 -0.016 2.282 -0.303 RESID 105 (A): -1.569 -0.311 -9.659 2.127 1.018 -0.261 RESID 106 (G): 17.077 ----- -0.808 1.070 ----- 0.276 RESID 107 (N): -0.209 0.105 -0.016 0.340 -0.195 0.373 RESID 108 (Y): -1.355 -0.139 -0.919 0.204 2.173 -0.379 RESID 109 (N): -2.677 -0.168 -0.543 -0.165 0.582 -0.927 RESID 110 (Y): 1.600 0.220 0.900 2.425 0.789 0.759 RESID 111 (I): 7.278 -0.226 1.168 1.694 0.191 1.071 RESID 112 (H): -16.653 -0.074 -0.671 1.580 -0.737 0.154 DATA CS_STAT_INFO N RMS: 7.002 ppm Count: 103 Average Difference: 0.604 +/- 7.010 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 124 Average Difference: 0.009 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 2.664 ppm Count: 103 Average Difference: 0.825 +/- 2.545 ppm DATA CS_STAT_INFO CA RMS: 1.498 ppm Count: 110 Average Difference: -0.851 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.870 ppm Count: 94 Average Difference: -1.065 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 103 Average Difference: 0.037 +/- 0.684 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.582 -0.072 RESID 3 (S): C 174.460 174.460 173.827 0.633 RESID 3 (S): CA 59.400 59.400 58.443 0.958 RESID 3 (S): CB 64.820 64.820 61.692 3.128 RESID 4 (I): N 121.890 121.890 119.464 2.426 RESID 4 (I): HA 4.210 4.210 4.636 -0.426 RESID 4 (I): C 176.040 176.040 174.835 1.205 RESID 4 (I): CA 62.180 62.180 60.304 1.875 RESID 4 (I): CB 39.930 39.930 39.931 -0.001 RESID 4 (I): H 8.180 8.180 7.685 0.495 RESID 5 (S): N 119.230 119.230 121.401 -2.171 RESID 5 (S): C 174.290 174.290 174.734 -0.444 RESID 5 (S): CA 59.140 59.140 59.066 0.074 RESID 5 (S): CB 64.930 64.930 64.026 0.904 RESID 5 (S): H 8.270 8.270 8.354 -0.084 RESID 6 (H): HA 4.650 4.650 4.393 0.257 RESID 6 (H): CA 57.240 57.240 56.889 0.352 RESID 6 (H): CB 31.150 31.150 29.154 1.996 RESID 7 (S): N 117.260 117.260 115.635 1.625 RESID 7 (S): HA 4.430 4.430 4.911 -0.481 RESID 7 (S): C 174.890 174.890 175.549 -0.659 RESID 7 (S): CA 59.750 59.750 57.545 2.205 RESID 7 (S): CB 64.890 64.890 63.810 1.080 RESID 7 (S): H 8.360 8.360 7.955 0.405 RESID 8 (G): N 110.140 110.140 113.470 -3.330 RESID 8 (G): C 173.340 173.340 174.362 -1.022 RESID 8 (G): CA 45.920 45.920 45.028 0.892 RESID 8 (G): H 8.500 8.500 8.939 -0.439 RESID 9 (N): N 118.840 118.840 117.554 1.286 RESID 9 (N): HA 3.430 3.430 4.952 -1.522 RESID 9 (N): C 175.460 175.460 176.109 -0.649 RESID 9 (N): CA 53.400 53.400 51.706 1.694 RESID 9 (N): CB 38.780 38.780 40.457 -1.677 RESID 9 (N): H 8.280 8.280 7.600 0.680 RESID 10 (L): N 125.560 125.560 122.172 3.388 RESID 10 (L): HA 4.250 4.250 4.171 0.079 RESID 10 (L): C 177.320 177.320 176.941 0.379 RESID 10 (L): CA 55.080 55.080 56.413 -1.333 RESID 10 (L): CB 42.110 42.110 42.129 -0.019 RESID 10 (L): H 6.850 6.850 8.548 -1.698 RESID 11 (Y): N 120.920 120.920 117.124 3.796 RESID 11 (Y): HA 4.350 4.350 4.482 -0.132 RESID 11 (Y): C 174.800 174.800 177.243 -2.443 RESID 11 (Y): CA 60.200 60.200 59.021 1.179 RESID 11 (Y): CB 38.520 38.520 40.164 -1.644 RESID 11 (Y): H 7.680 7.680 7.774 -0.094 RESID 12 (T): N 118.320 118.320 115.771 2.549 RESID 12 (T): HA 3.680 3.680 4.091 -0.411 RESID 12 (T): C 173.180 173.180 173.200 -0.020 RESID 12 (T): CA 65.310 65.310 64.907 0.403 RESID 12 (T): CB 70.080 70.080 69.191 0.889 RESID 12 (T): H 8.320 8.320 8.579 -0.259 RESID 13 (A): N 111.540 111.540 120.913 -9.373 RESID 13 (A): HA 3.690 3.690 2.952 0.738 RESID 13 (A): CA 53.700 53.700 51.337 2.362 RESID 13 (A): H 8.150 8.150 7.426 0.724 RESID 14 (G): N 109.410 109.410 107.500 1.910 RESID 14 (G): C 173.310 173.310 174.100 -0.790 RESID 14 (G): CA 44.150 44.150 45.007 -0.857 RESID 14 (G): H 4.990 4.990 6.795 -1.805 RESID 15 (Q): N 115.720 115.720 117.095 -1.375 RESID 15 (Q): HA 4.410 4.410 4.462 -0.052 RESID 15 (Q): C 176.310 176.310 177.106 -0.796 RESID 15 (Q): CA 55.570 55.570 55.365 0.205 RESID 15 (Q): CB 31.180 31.180 30.637 0.543 RESID 15 (Q): H 7.170 7.170 7.967 -0.797 RESID 16 (C): N 118.020 118.020 118.426 -0.406 RESID 16 (C): HA 4.590 4.590 4.622 -0.032 RESID 16 (C): C 176.730 176.730 176.698 0.032 RESID 16 (C): CA 61.050 61.050 61.303 -0.253 RESID 16 (C): CB 28.600 28.600 28.079 0.520 RESID 16 (C): H 9.300 9.300 8.718 0.582 RESID 17 (T): N 113.910 113.910 110.382 3.528 RESID 17 (T): HA 3.180 3.180 4.489 -1.309 RESID 17 (T): C 174.260 174.260 174.996 -0.736 RESID 17 (T): CA 62.800 62.800 63.308 -0.508 RESID 17 (T): CB 69.000 69.000 67.405 1.595 RESID 17 (T): H 7.300 7.300 8.194 -0.894 RESID 18 (W): N 123.650 123.650 124.754 -1.104 RESID 18 (W): HA 4.380 4.380 4.649 -0.269 RESID 18 (W): C 177.910 177.910 177.260 0.650 RESID 18 (W): CA 61.600 61.600 61.103 0.497 RESID 18 (W): CB 31.320 31.320 30.605 0.716 RESID 18 (W): H 6.640 6.640 7.693 -1.053 RESID 19 (Y): N 115.660 115.660 120.617 -4.957 RESID 19 (Y): HA 4.120 4.120 4.216 -0.096 RESID 19 (Y): C 177.170 177.170 177.324 -0.154 RESID 19 (Y): CA 61.370 61.370 61.671 -0.301 RESID 19 (Y): CB 42.110 42.110 38.674 3.436 RESID 19 (Y): H 7.680 7.680 9.158 -1.478 RESID 20 (V): N 116.740 116.740 118.279 -1.539 RESID 20 (V): HA 3.030 3.030 3.621 -0.591 RESID 20 (V): C 176.410 176.410 177.821 -1.411 RESID 20 (V): CA 68.360 68.360 67.059 1.301 RESID 20 (V): CB 32.210 32.210 31.478 0.732 RESID 20 (V): H 7.450 7.450 8.002 -0.552 RESID 21 (Y): N 118.550 118.550 120.022 -1.472 RESID 21 (Y): HA 3.560 3.560 4.245 -0.685 RESID 21 (Y): C 176.490 176.490 177.124 -0.634 RESID 21 (Y): CA 63.990 63.990 61.317 2.673 RESID 21 (Y): CB 38.970 38.970 38.329 0.641 RESID 21 (Y): H 8.370 8.370 7.887 0.483 RESID 22 (D): N 115.760 115.760 119.152 -3.392 RESID 22 (D): HA 4.260 4.260 4.061 0.199 RESID 22 (D): C 169.690 169.690 178.941 -9.251 RESID 22 (D): CA 58.010 58.010 57.419 0.591 RESID 22 (D): CB 41.770 41.770 40.395 1.375 RESID 22 (D): H 6.880 6.880 7.865 -0.985 RESID 23 (K): N 121.790 121.790 118.867 2.923 RESID 23 (K): HA 3.610 3.610 3.778 -0.168 RESID 23 (K): C 178.360 178.360 178.296 0.064 RESID 23 (K): CA 57.990 57.990 57.724 0.266 RESID 23 (K): CB 31.350 31.350 31.417 -0.067 RESID 23 (K): H 7.820 7.820 7.949 -0.129 RESID 24 (V): N 108.790 108.790 111.227 -2.437 RESID 24 (V): HA 4.390 4.390 4.184 0.206 RESID 24 (V): C 176.840 176.840 176.377 0.463 RESID 24 (V): CA 61.430 61.430 61.556 -0.126 RESID 24 (V): CB 31.690 31.690 30.789 0.901 RESID 24 (V): H 7.590 7.590 7.400 0.190 RESID 25 (G): N 110.620 110.620 108.450 2.170 RESID 25 (G): C 175.510 175.510 175.054 0.456 RESID 25 (G): CA 47.110 47.110 45.090 2.020 RESID 25 (G): H 7.680 7.680 7.525 0.155 RESID 26 (G): N 122.410 122.410 107.267 15.143 RESID 26 (G): C 174.470 174.470 173.852 0.618 RESID 26 (G): CA 46.440 46.440 44.795 1.645 RESID 26 (G): H 7.870 7.870 7.953 -0.083 RESID 27 (E): N 116.720 116.720 119.150 -2.430 RESID 27 (E): HA 4.150 4.150 4.237 -0.087 RESID 27 (E): C 175.810 175.810 175.915 -0.105 RESID 27 (E): CA 58.110 58.110 56.916 1.194 RESID 27 (E): CB 30.500 30.500 30.699 -0.199 RESID 27 (E): H 6.650 6.650 7.903 -1.253 RESID 28 (I): N 125.210 125.210 117.872 7.338 RESID 28 (I): HA 4.040 4.040 4.313 -0.273 RESID 28 (I): CA 60.160 60.160 61.082 -0.922 RESID 28 (I): CB 40.940 40.940 37.935 3.005 RESID 28 (I): H 6.330 6.330 7.787 -1.457 RESID 29 (G): C 174.050 174.050 174.653 -0.603 RESID 29 (G): CA 46.190 46.190 45.124 1.066 RESID 30 (S): N 115.530 115.530 114.786 0.744 RESID 30 (S): HA 4.140 4.140 3.534 0.606 RESID 30 (S): C 174.000 174.000 174.114 -0.114 RESID 30 (S): CA 60.180 60.180 58.962 1.218 RESID 30 (S): CB 65.150 65.150 63.431 1.719 RESID 30 (S): H 8.540 8.540 8.455 0.085 RESID 31 (T): N 124.440 124.440 114.571 9.869 RESID 31 (T): HA 4.460 4.460 4.546 -0.086 RESID 31 (T): C 175.390 175.390 173.660 1.730 RESID 31 (T): CA 61.350 61.350 60.954 0.396 RESID 31 (T): CB 69.190 69.190 69.366 -0.176 RESID 31 (T): H 7.070 7.070 7.575 -0.505 RESID 32 (W): N 121.120 121.120 121.028 0.092 RESID 32 (W): HA 4.470 4.470 4.462 0.008 RESID 32 (W): C 175.720 175.720 176.707 -0.987 RESID 32 (W): CA 57.500 57.500 55.256 2.244 RESID 32 (W): CB 28.670 28.670 27.723 0.947 RESID 32 (W): H 7.750 7.750 7.284 0.466 RESID 33 (G): N 125.330 125.330 110.329 15.001 RESID 33 (G): C 175.520 175.520 173.386 2.134 RESID 33 (G): CA 46.390 46.390 45.555 0.835 RESID 33 (G): H 8.580 8.580 8.383 0.197 RESID 34 (N): N 118.870 118.870 120.247 -1.377 RESID 34 (N): HA 4.720 4.720 5.282 -0.562 RESID 34 (N): C 175.710 175.710 176.466 -0.756 RESID 34 (N): CA 54.630 54.630 51.617 3.013 RESID 34 (N): CB 40.050 40.050 41.137 -1.087 RESID 34 (N): H 8.780 8.780 8.358 0.422 RESID 35 (A): N 121.960 121.960 123.101 -1.141 RESID 35 (A): HA 2.920 2.920 3.619 -0.699 RESID 35 (A): C 169.710 169.710 179.508 -9.798 RESID 35 (A): CA 55.950 55.950 55.237 0.713 RESID 35 (A): CB 20.460 20.460 18.329 2.131 RESID 35 (A): H 8.750 8.750 9.103 -0.353 RESID 36 (N): N 114.940 114.940 115.023 -0.083 RESID 36 (N): HA 4.170 4.170 4.548 -0.378 RESID 36 (N): C 175.200 175.200 176.052 -0.852 RESID 36 (N): CA 55.930 55.930 54.415 1.515 RESID 36 (N): CB 36.690 36.690 38.326 -1.636 RESID 36 (N): H 8.410 8.410 8.626 -0.216 RESID 37 (N): N 120.180 120.180 116.771 3.409 RESID 37 (N): HA 5.060 5.060 4.962 0.098 RESID 37 (N): C 176.530 176.530 176.152 0.378 RESID 37 (N): CA 54.250 54.250 53.253 0.997 RESID 37 (N): CB 41.720 41.720 39.566 2.154 RESID 37 (N): H 8.850 8.850 7.997 0.853 RESID 38 (W): N 118.410 118.410 123.289 -4.879 RESID 38 (W): HA 4.190 4.190 4.345 -0.155 RESID 38 (W): C 177.390 177.390 178.129 -0.739 RESID 38 (W): CA 63.450 63.450 62.401 1.049 RESID 38 (W): CB 29.680 29.680 28.815 0.865 RESID 38 (W): H 8.240 8.240 7.921 0.319 RESID 39 (A): N 118.400 118.400 119.953 -1.553 RESID 39 (A): HA 3.770 3.770 3.943 -0.173 RESID 39 (A): C 178.580 178.580 179.608 -1.028 RESID 39 (A): CA 56.760 56.760 55.569 1.191 RESID 39 (A): CB 18.020 18.020 17.486 0.534 RESID 39 (A): H 7.150 7.150 8.896 -1.746 RESID 40 (A): N 121.830 121.830 121.587 0.243 RESID 40 (A): HA 3.990 3.990 4.022 -0.032 RESID 40 (A): C 171.320 171.320 179.422 -8.102 RESID 40 (A): CA 55.610 55.610 54.649 0.961 RESID 40 (A): CB 18.840 18.840 18.386 0.454 RESID 40 (A): H 8.060 8.060 7.653 0.407 RESID 41 (A): N 122.200 122.200 120.666 1.534 RESID 41 (A): HA 3.630 3.630 3.928 -0.298 RESID 41 (A): C 170.110 170.110 179.245 -9.135 RESID 41 (A): CA 55.240 55.240 54.749 0.491 RESID 41 (A): CB 18.020 18.020 18.698 -0.678 RESID 41 (A): H 8.250 8.250 8.304 -0.054 RESID 42 (A): N 119.600 119.600 120.856 -1.256 RESID 42 (A): HA 3.270 3.270 3.315 -0.045 RESID 42 (A): C 170.160 170.160 179.609 -9.449 RESID 42 (A): CA 55.480 55.480 54.680 0.800 RESID 42 (A): CB 19.890 19.890 18.149 1.741 RESID 42 (A): H 7.710 7.710 8.728 -1.018 RESID 43 (Q): N 118.750 118.750 117.831 0.919 RESID 43 (Q): HA 4.340 4.340 4.256 0.084 RESID 43 (Q): C 170.980 170.980 178.784 -7.804 RESID 43 (Q): CA 60.200 60.200 57.838 2.362 RESID 43 (Q): CB 29.710 29.710 28.978 0.732 RESID 43 (Q): H 7.880 7.880 7.954 -0.074 RESID 44 (G): N 125.760 125.760 105.387 20.373 RESID 44 (G): C 174.300 174.300 174.336 -0.036 RESID 44 (G): CA 47.660 47.660 45.659 2.001 RESID 44 (G): H 8.010 8.010 7.775 0.235 RESID 45 (A): N 121.480 121.480 121.864 -0.384 RESID 45 (A): HA 4.620 4.620 4.414 0.206 RESID 45 (A): C 177.190 177.190 176.908 0.282 RESID 45 (A): CA 52.680 52.680 51.319 1.361 RESID 45 (A): CB 20.560 20.560 18.848 1.712 RESID 45 (A): H 7.540 7.540 7.282 0.258 RESID 46 (G): N 123.690 123.690 106.581 17.109 RESID 46 (G): C 174.980 174.980 174.428 0.552 RESID 46 (G): CA 46.540 46.540 44.734 1.806 RESID 46 (G): H 7.680 7.680 7.334 0.346 RESID 47 (F): N 119.960 119.960 119.998 -0.038 RESID 47 (F): HA 4.620 4.620 4.809 -0.189 RESID 47 (F): C 176.120 176.120 176.007 0.113 RESID 47 (F): CA 59.000 59.000 54.949 4.051 RESID 47 (F): CB 40.350 40.350 38.803 1.547 RESID 47 (F): H 8.280 8.280 7.867 0.413 RESID 48 (T): N 120.680 120.680 119.163 1.517 RESID 48 (T): HA 4.190 4.190 4.585 -0.395 RESID 48 (T): C 173.000 173.000 172.971 0.029 RESID 48 (T): CA 65.150 65.150 61.927 3.223 RESID 48 (T): CB 70.530 70.530 69.118 1.412 RESID 48 (T): H 9.260 9.260 8.949 0.311 RESID 49 (V): N 111.320 111.320 122.169 -10.849 RESID 49 (V): HA 5.380 5.380 5.109 0.271 RESID 49 (V): C 175.570 175.570 175.192 0.378 RESID 49 (V): CA 61.510 61.510 60.148 1.362 RESID 49 (V): CB 34.960 34.960 33.890 1.070 RESID 49 (V): H 8.560 8.560 8.539 0.021 RESID 50 (N): N 125.000 125.000 124.324 0.676 RESID 50 (N): HA 4.800 4.800 4.995 -0.195 RESID 50 (N): C 174.270 174.270 174.584 -0.314 RESID 50 (N): CA 53.430 53.430 52.974 0.456 RESID 50 (N): CB 39.100 39.100 40.201 -1.101 RESID 50 (N): H 9.010 9.010 8.808 0.202 RESID 51 (H): N 114.650 114.650 117.314 -2.664 RESID 51 (H): HA 5.760 5.760 4.404 1.356 RESID 51 (H): C 174.060 174.060 173.019 1.041 RESID 51 (H): CA 56.360 56.360 56.812 -0.452 RESID 51 (H): CB 29.980 29.980 27.349 2.631 RESID 51 (H): H 8.550 8.550 8.376 0.174 RESID 52 (T): N 119.910 119.910 116.263 3.647 RESID 52 (T): HA 4.600 4.600 4.492 0.108 RESID 52 (T): CA 60.140 60.140 60.185 -0.045 RESID 52 (T): CB 71.890 71.890 70.779 1.111 RESID 52 (T): H 8.500 8.500 7.529 0.971 RESID 53 (P): HA 2.920 2.920 4.221 -1.301 RESID 53 (P): C 175.410 175.410 175.440 -0.030 RESID 53 (P): CA 62.460 62.460 62.761 -0.301 RESID 53 (P): CB 33.410 33.410 32.285 1.125 RESID 54 (S): N 108.990 108.990 115.975 -6.985 RESID 54 (S): HA 4.300 4.300 4.505 -0.205 RESID 54 (S): C 172.380 172.380 172.985 -0.605 RESID 54 (S): CA 58.270 58.270 56.779 1.491 RESID 54 (S): CB 66.620 66.620 65.710 0.910 RESID 54 (S): H 6.000 6.000 8.137 -2.137 RESID 55 (K): N 124.470 124.470 124.246 0.224 RESID 55 (K): HA 3.500 3.500 3.845 -0.345 RESID 55 (K): C 177.150 177.150 177.541 -0.391 RESID 55 (K): CA 59.850 59.850 57.517 2.333 RESID 55 (K): CB 33.010 33.010 31.665 1.345 RESID 55 (K): H 8.860 8.860 8.798 0.062 RESID 56 (G): N 116.710 116.710 114.084 2.626 RESID 56 (G): C 173.430 173.430 173.462 -0.032 RESID 56 (G): CA 45.600 45.600 44.771 0.829 RESID 56 (G): H 8.950 8.950 8.696 0.254 RESID 57 (A): N 118.940 118.940 122.112 -3.172 RESID 57 (A): HA 4.630 4.630 4.808 -0.178 RESID 57 (A): C 174.570 174.570 175.332 -0.762 RESID 57 (A): CA 51.840 51.840 50.412 1.428 RESID 57 (A): CB 20.960 20.960 21.576 -0.617 RESID 57 (A): H 7.420 7.420 7.782 -0.362 RESID 58 (I): N 117.340 117.340 116.811 0.529 RESID 58 (I): HA 4.720 4.720 4.626 0.094 RESID 58 (I): C 176.920 176.920 174.420 2.500 RESID 58 (I): CA 60.910 60.910 60.460 0.450 RESID 58 (I): CB 41.820 41.820 42.426 -0.606 RESID 58 (I): H 8.350 8.350 8.448 -0.098 RESID 59 (L): N 112.330 112.330 124.754 -12.424 RESID 59 (L): HA 4.220 4.220 4.750 -0.530 RESID 59 (L): C 174.530 174.530 174.627 -0.097 RESID 59 (L): CA 56.430 56.430 53.273 3.157 RESID 59 (L): CB 44.160 44.160 43.927 0.233 RESID 59 (L): H 8.430 8.430 8.854 -0.424 RESID 60 (Q): N 111.170 111.170 126.630 -15.460 RESID 60 (Q): HA 4.970 4.970 5.289 -0.319 RESID 60 (Q): C 172.980 172.980 173.994 -1.014 RESID 60 (Q): CA 56.720 56.720 53.687 3.033 RESID 60 (Q): CB 30.950 30.950 33.358 -2.408 RESID 60 (Q): H 9.490 9.490 8.729 0.761 RESID 61 (S): N 118.550 118.550 118.390 0.160 RESID 61 (S): HA 4.940 4.940 4.995 -0.055 RESID 61 (S): C 174.370 174.370 174.808 -0.438 RESID 61 (S): CA 56.570 56.570 56.235 0.335 RESID 61 (S): CB 67.130 67.130 65.270 1.860 RESID 61 (S): H 8.800 8.800 8.524 0.276 RESID 62 (S): N 120.910 120.910 120.770 0.140 RESID 62 (S): HA 4.540 4.540 4.481 0.059 RESID 62 (S): C 173.560 173.560 174.471 -0.911 RESID 62 (S): CA 59.270 59.270 59.148 0.122 RESID 62 (S): CB 64.390 64.390 63.325 1.065 RESID 62 (S): H 8.900 8.900 8.743 0.157 RESID 63 (E): N 121.810 121.810 120.655 1.155 RESID 63 (E): HA 4.220 4.220 4.501 -0.281 RESID 63 (E): C 176.030 176.030 176.098 -0.068 RESID 63 (E): CA 57.840 57.840 55.847 1.993 RESID 63 (E): CB 32.170 32.170 30.672 1.498 RESID 63 (E): H 8.040 8.040 7.653 0.387 RESID 64 (G): N 125.900 125.900 108.308 17.592 RESID 64 (G): CA 45.490 45.490 44.200 1.290 RESID 64 (G): H 8.200 8.200 8.294 -0.094 RESID 65 (P): HA 4.040 4.040 4.333 -0.293 RESID 65 (P): C 177.870 177.870 176.250 1.620 RESID 65 (P): CA 65.610 65.610 64.983 0.627 RESID 65 (P): CB 32.160 32.160 32.102 0.058 RESID 66 (F): N 112.970 112.970 111.490 1.480 RESID 66 (F): HA 4.920 4.920 4.742 0.177 RESID 66 (F): C 176.190 176.190 173.965 2.225 RESID 66 (F): CA 57.420 57.420 55.905 1.515 RESID 66 (F): CB 42.360 42.360 39.939 2.421 RESID 66 (F): H 8.490 8.490 7.384 1.106 RESID 67 (G): N 124.370 124.370 107.656 16.714 RESID 67 (G): C 172.480 172.480 172.155 0.325 RESID 67 (G): CA 46.860 46.860 44.304 2.556 RESID 67 (G): H 6.940 6.940 7.382 -0.442 RESID 68 (H): N 117.820 117.820 120.221 -2.401 RESID 68 (H): HA 5.020 5.020 4.798 0.222 RESID 68 (H): C 173.790 173.790 172.911 0.879 RESID 68 (H): CA 58.230 58.230 54.286 3.944 RESID 68 (H): CB 36.120 36.120 31.284 4.836 RESID 68 (H): H 8.590 8.590 8.128 0.462 RESID 69 (V): N 116.830 116.830 122.237 -5.407 RESID 69 (V): HA 5.320 5.320 5.173 0.147 RESID 69 (V): C 173.060 173.060 174.041 -0.981 RESID 69 (V): CA 58.940 58.940 59.255 -0.315 RESID 69 (V): CB 37.700 37.700 33.235 4.465 RESID 69 (V): H 6.040 6.040 8.100 -2.060 RESID 70 (A): N 120.820 120.820 129.371 -8.551 RESID 70 (A): HA 4.510 4.510 4.817 -0.307 RESID 70 (A): C 173.870 173.870 175.470 -1.600 RESID 70 (A): CA 51.560 51.560 50.452 1.108 RESID 70 (A): CB 26.390 26.390 22.489 3.901 RESID 70 (A): H 8.890 8.890 8.647 0.243 RESID 71 (Y): N 121.640 121.640 126.415 -4.775 RESID 71 (Y): HA 4.890 4.890 4.466 0.424 RESID 71 (Y): C 174.620 174.620 174.277 0.343 RESID 71 (Y): CA 58.140 58.140 58.309 -0.169 RESID 71 (Y): CB 42.850 42.850 39.749 3.101 RESID 71 (Y): H 9.310 9.310 8.418 0.892 RESID 72 (V): N 126.010 126.010 127.566 -1.556 RESID 72 (V): HA 3.880 3.880 3.838 0.042 RESID 72 (V): C 174.250 174.250 175.750 -1.500 RESID 72 (V): CA 64.970 64.970 62.282 2.688 RESID 72 (V): CB 31.470 31.470 30.372 1.098 RESID 72 (V): H 8.230 8.230 8.638 -0.408 RESID 73 (E): N 112.690 112.690 128.634 -15.944 RESID 73 (E): HA 4.250 4.250 4.247 0.003 RESID 73 (E): C 178.020 178.020 176.252 1.768 RESID 73 (E): CA 58.400 58.400 57.876 0.524 RESID 73 (E): CB 31.050 31.050 30.581 0.469 RESID 73 (E): H 8.820 8.820 8.522 0.298 RESID 74 (S): N 125.880 125.880 109.331 16.549 RESID 74 (S): HA 4.330 4.330 4.529 -0.199 RESID 74 (S): C 172.030 172.030 171.627 0.403 RESID 74 (S): CA 59.220 59.220 57.744 1.476 RESID 74 (S): CB 65.620 65.620 65.141 0.479 RESID 74 (S): H 7.900 7.900 7.728 0.172 RESID 75 (V): N 122.760 122.760 121.145 1.615 RESID 75 (V): HA 4.320 4.320 4.161 0.159 RESID 75 (V): C 176.270 176.270 174.833 1.437 RESID 75 (V): CA 63.380 63.380 60.682 2.698 RESID 75 (V): CB 32.750 32.750 33.418 -0.668 RESID 75 (V): H 8.400 8.400 8.314 0.086 RESID 76 (N): N 125.270 125.270 127.358 -2.088 RESID 76 (N): HA 4.790 4.790 4.834 -0.044 RESID 76 (N): CA 54.260 54.260 52.619 1.641 RESID 76 (N): CB 39.960 39.960 39.047 0.913 RESID 76 (N): H 9.080 9.080 8.973 0.107 RESID 77 (S): HA 4.130 4.130 4.300 -0.170 RESID 77 (S): C 174.410 174.410 174.676 -0.266 RESID 77 (S): CA 62.670 62.670 60.776 1.894 RESID 77 (S): CB 63.600 63.600 62.737 0.863 RESID 78 (D): N 118.590 118.590 118.478 0.112 RESID 78 (D): HA 4.580 4.580 4.686 -0.106 RESID 78 (D): C 176.790 176.790 177.057 -0.267 RESID 78 (D): CA 53.960 53.960 54.234 -0.274 RESID 78 (D): CB 40.880 40.880 40.956 -0.076 RESID 78 (D): H 7.980 7.980 8.203 -0.223 RESID 79 (G): N 109.220 109.220 107.612 1.608 RESID 79 (G): C 173.470 173.470 173.852 -0.382 RESID 79 (G): CA 46.050 46.050 45.169 0.881 RESID 79 (G): H 8.180 8.180 7.709 0.471 RESID 80 (S): N 114.200 114.200 117.877 -3.677 RESID 80 (S): HA 4.350 4.350 4.661 -0.311 RESID 80 (S): C 172.630 172.630 173.974 -1.344 RESID 80 (S): CA 59.580 59.580 59.194 0.386 RESID 80 (S): CB 65.710 65.710 63.842 1.868 RESID 80 (S): H 7.930 7.930 7.723 0.207 RESID 81 (V): N 118.060 118.060 124.579 -6.519 RESID 81 (V): HA 4.690 4.690 4.199 0.491 RESID 81 (V): C 175.220 175.220 175.328 -0.108 RESID 81 (V): CA 61.980 61.980 61.272 0.708 RESID 81 (V): CB 36.810 36.810 33.864 2.946 RESID 81 (V): H 8.820 8.820 9.154 -0.334 RESID 82 (T): N 125.170 125.170 124.558 0.612 RESID 82 (T): HA 5.190 5.190 4.806 0.384 RESID 82 (T): C 174.150 174.150 174.035 0.115 RESID 82 (T): CA 63.440 63.440 62.896 0.544 RESID 82 (T): CB 70.520 70.520 68.138 2.382 RESID 82 (T): H 9.020 9.020 8.852 0.168 RESID 83 (I): N 120.970 120.970 124.107 -3.137 RESID 83 (I): HA 5.640 5.640 4.936 0.704 RESID 83 (I): C 175.030 175.030 173.986 1.044 RESID 83 (I): CA 59.440 59.440 58.878 0.562 RESID 83 (I): CB 42.170 42.170 41.249 0.921 RESID 83 (I): H 9.280 9.280 9.036 0.244 RESID 84 (S): N 115.430 115.430 118.185 -2.755 RESID 84 (S): HA 5.590 5.590 5.509 0.081 RESID 84 (S): C 173.130 173.130 173.532 -0.402 RESID 84 (S): CA 58.050 58.050 56.806 1.244 RESID 84 (S): CB 67.140 67.140 65.308 1.832 RESID 84 (S): H 9.600 9.600 9.110 0.490 RESID 85 (E): N 117.660 117.660 124.765 -7.105 RESID 85 (E): HA 5.180 5.180 4.917 0.263 RESID 85 (E): C 171.780 171.780 174.892 -3.112 RESID 85 (E): CA 54.880 54.880 54.541 0.339 RESID 85 (E): CB 33.540 33.540 30.929 2.611 RESID 85 (E): H 8.800 8.800 8.487 0.313 RESID 86 (M): N 118.950 118.950 128.149 -9.199 RESID 86 (M): HA 5.250 5.250 4.205 1.045 RESID 86 (M): C 175.010 175.010 176.356 -1.346 RESID 86 (M): CA 53.880 53.880 56.958 -3.078 RESID 86 (M): CB 38.240 38.240 32.760 5.480 RESID 86 (M): H 8.490 8.490 8.837 -0.347 RESID 87 (N): N 116.670 116.670 126.689 -10.019 RESID 87 (N): HA 4.190 4.190 4.465 -0.275 RESID 87 (N): C 174.810 174.810 175.413 -0.603 RESID 87 (N): CA 54.520 54.520 56.301 -1.781 RESID 87 (N): CB 39.330 39.330 37.435 1.895 RESID 87 (N): H 8.250 8.250 9.220 -0.970 RESID 88 (Y): N 119.600 119.600 120.003 -0.403 RESID 88 (Y): HA 4.290 4.290 4.211 0.079 RESID 88 (Y): C 175.620 175.620 174.342 1.278 RESID 88 (Y): CA 60.720 60.720 59.308 1.412 RESID 88 (Y): CB 41.430 41.430 37.041 4.389 RESID 88 (Y): H 8.940 8.940 8.439 0.501 RESID 89 (S): N 113.120 113.120 111.726 1.394 RESID 89 (S): HA 4.320 4.320 4.012 0.308 RESID 89 (S): C 174.860 174.860 173.406 1.454 RESID 89 (S): CA 58.690 58.690 58.921 -0.231 RESID 89 (S): CB 65.140 65.140 61.304 3.836 RESID 89 (S): H 8.060 8.060 8.174 -0.114 RESID 90 (G): N 110.450 110.450 110.820 -0.370 RESID 90 (G): C 174.680 174.680 173.279 1.401 RESID 90 (G): CA 45.950 45.950 45.430 0.520 RESID 90 (G): H 8.180 8.180 8.842 -0.662 RESID 91 (G): N 108.710 108.710 111.516 -2.806 RESID 91 (G): CA 45.880 45.880 42.763 3.117 RESID 91 (G): H 8.330 8.330 8.227 0.103 RESID 92 (P): HA 4.040 4.040 4.109 -0.069 RESID 92 (P): C 177.930 177.930 176.386 1.544 RESID 92 (P): CA 64.710 64.710 63.467 1.243 RESID 92 (P): CB 32.690 32.690 31.399 1.291 RESID 93 (F): N 113.220 113.220 119.182 -5.962 RESID 93 (F): HA 4.480 4.480 4.017 0.463 RESID 93 (F): C 174.490 174.490 175.642 -1.152 RESID 93 (F): CA 62.890 62.890 59.520 3.370 RESID 93 (F): CB 37.410 37.410 36.905 0.505 RESID 93 (F): H 8.350 8.350 8.048 0.302 RESID 94 (S): N 115.680 115.680 117.664 -1.984 RESID 94 (S): HA 4.620 4.620 4.380 0.240 RESID 94 (S): C 174.290 174.290 174.332 -0.042 RESID 94 (S): CA 59.150 59.150 59.058 0.092 RESID 94 (S): CB 64.690 64.690 63.059 1.631 RESID 94 (S): H 7.980 7.980 7.900 0.080 RESID 95 (V): N 112.520 112.520 127.799 -15.279 RESID 95 (V): HA 4.830 4.830 3.734 1.096 RESID 95 (V): C 175.770 175.770 174.037 1.733 RESID 95 (V): CA 62.520 62.520 61.911 0.609 RESID 95 (V): CB 34.010 34.010 31.613 2.397 RESID 95 (V): H 8.840 8.840 7.948 0.892 RESID 96 (S): N 122.260 122.260 123.708 -1.448 RESID 96 (S): HA 4.810 4.810 4.418 0.392 RESID 96 (S): C 172.250 172.250 173.932 -1.682 RESID 96 (S): CA 58.080 58.080 58.475 -0.395 RESID 96 (S): CB 66.590 66.590 63.609 2.981 RESID 96 (S): H 9.190 9.190 8.452 0.738 RESID 97 (S): N 112.810 112.810 122.766 -9.956 RESID 97 (S): HA 5.620 5.620 4.736 0.884 RESID 97 (S): C 174.130 174.130 173.859 0.271 RESID 97 (S): CA 57.260 57.260 58.810 -1.550 RESID 97 (S): CB 66.740 66.740 63.381 3.359 RESID 97 (S): H 8.290 8.290 8.574 -0.284 RESID 98 (R): N 122.640 122.640 127.979 -5.339 RESID 98 (R): HA 4.650 4.650 4.648 0.002 RESID 98 (R): C 174.030 174.030 174.297 -0.267 RESID 98 (R): CA 56.640 56.640 55.005 1.635 RESID 98 (R): CB 36.240 36.240 34.401 1.839 RESID 98 (R): H 8.380 8.380 8.428 -0.048 RESID 99 (T): N 118.220 118.220 120.575 -2.355 RESID 99 (T): HA 5.280 5.280 5.313 -0.033 RESID 99 (T): C 173.930 173.930 173.739 0.191 RESID 99 (T): CA 62.820 62.820 61.039 1.781 RESID 99 (T): CB 71.360 71.360 70.344 1.016 RESID 99 (T): H 8.650 8.650 8.462 0.188 RESID 100 (I): N 112.130 112.130 128.242 -16.112 RESID 100 (I): HA 4.290 4.290 4.347 -0.057 RESID 100 (I): C 175.190 175.190 175.586 -0.396 RESID 100 (I): CA 60.340 60.340 58.550 1.790 RESID 100 (I): CB 40.390 40.390 37.617 2.773 RESID 100 (I): H 9.560 9.560 9.111 0.449 RESID 101 (S): N 121.940 121.940 123.891 -1.951 RESID 101 (S): HA 4.120 4.120 4.360 -0.240 RESID 101 (S): C 174.230 174.230 175.674 -1.444 RESID 101 (S): CA 59.450 59.450 58.525 0.925 RESID 101 (S): CB 65.410 65.410 63.650 1.760 RESID 101 (S): H 8.860 8.860 8.891 -0.031 RESID 102 (A): N 123.870 123.870 128.834 -4.964 RESID 102 (A): HA 3.910 3.910 3.968 -0.058 RESID 102 (A): C 170.440 170.440 179.401 -8.961 RESID 102 (A): CA 56.360 56.360 55.430 0.930 RESID 102 (A): CB 19.430 19.430 18.619 0.811 RESID 102 (A): H 8.860 8.860 8.902 -0.042 RESID 103 (S): N 109.980 109.980 113.496 -3.516 RESID 103 (S): HA 4.200 4.200 4.168 0.032 RESID 103 (S): C 176.050 176.050 176.219 -0.169 RESID 103 (S): CA 61.680 61.680 60.978 0.702 RESID 103 (S): CB 63.640 63.640 62.564 1.076 RESID 103 (S): H 8.180 8.180 8.231 -0.051 RESID 104 (E): N 121.250 121.250 121.278 -0.028 RESID 104 (E): HA 4.260 4.260 4.099 0.161 RESID 104 (E): C 178.240 178.240 177.741 0.499 RESID 104 (E): CA 57.960 57.960 57.864 0.097 RESID 104 (E): CB 32.210 32.210 29.472 2.738 RESID 104 (E): H 7.560 7.560 7.696 -0.136 RESID 105 (A): N 121.520 121.520 121.053 0.467 RESID 105 (A): HA 4.060 4.060 4.400 -0.340 RESID 105 (A): C 170.230 170.230 179.408 -9.178 RESID 105 (A): CA 57.080 57.080 54.419 2.661 RESID 105 (A): CB 19.320 19.320 18.366 0.954 RESID 105 (A): H 8.280 8.280 8.168 0.112 RESID 106 (G): N 121.950 121.950 105.063 16.887 RESID 106 (G): C 174.110 174.110 174.712 -0.602 RESID 106 (G): CA 46.780 46.780 45.803 0.977 RESID 106 (G): H 8.360 8.360 7.988 0.372 RESID 107 (N): N 117.130 117.130 119.390 -2.260 RESID 107 (N): HA 4.480 4.480 4.444 0.036 RESID 107 (N): C 175.110 175.110 175.313 -0.203 RESID 107 (N): CA 54.220 54.220 53.942 0.278 RESID 107 (N): CB 38.890 38.890 39.238 -0.348 RESID 107 (N): H 7.830 7.830 7.356 0.474 RESID 108 (Y): N 117.300 117.300 118.828 -1.528 RESID 108 (Y): HA 4.620 4.620 4.542 0.078 RESID 108 (Y): C 174.810 174.810 176.159 -1.349 RESID 108 (Y): CA 58.700 58.700 59.042 -0.342 RESID 108 (Y): CB 41.260 41.260 38.293 2.967 RESID 108 (Y): H 7.020 7.020 7.306 -0.286 RESID 109 (N): N 117.260 117.260 118.106 -0.846 RESID 109 (N): HA 5.020 5.020 5.085 -0.065 RESID 109 (N): C 173.590 173.590 173.737 -0.147 RESID 109 (N): CA 53.140 53.140 53.145 -0.005 RESID 109 (N): CB 41.590 41.590 41.021 0.569 RESID 109 (N): H 7.910 7.910 8.478 -0.568 RESID 110 (Y): N 117.410 117.410 115.436 1.974 RESID 110 (Y): HA 5.300 5.300 5.239 0.061 RESID 110 (Y): C 174.450 174.450 173.534 0.916 RESID 110 (Y): CA 57.740 57.740 55.839 1.901 RESID 110 (Y): CB 41.580 41.580 41.165 0.415 RESID 110 (Y): H 9.340 9.340 8.657 0.683 RESID 111 (I): N 123.080 123.080 119.332 3.748 RESID 111 (I): HA 4.360 4.360 4.825 -0.465 RESID 111 (I): C 175.250 175.250 174.256 0.994 RESID 111 (I): CA 61.530 61.530 59.718 1.812 RESID 111 (I): CB 40.560 40.560 39.780 0.780 RESID 111 (I): H 9.320 9.320 8.619 0.701 RESID 112 (H): N 109.020 109.020 123.586 -14.566 RESID 112 (H): HA 4.560 4.560 4.748 -0.188 RESID 112 (H): C 173.980 173.980 173.913 0.067 RESID 112 (H): CA 57.550 57.550 53.760 3.790 RESID 112 (H): CB 31.350 31.350 31.862 -0.512 RESID 112 (H): H 8.710 8.710 7.832 0.878 N HA C CA CB H RESID 4 (I): 2.426 -0.426 1.205 1.875 -0.001 0.495 RESID 5 (S): -2.171 ----- -0.444 0.074 0.904 -0.084 RESID 6 (H): ----- 0.257 ----- 0.352 1.996 ----- RESID 7 (S): 1.625 -0.481 -0.659 2.205 1.080 0.405 RESID 8 (G): -3.330 ----- -1.022 0.892 ----- -0.439 RESID 9 (N): 1.286 -1.522 -0.649 1.694 -1.677 0.680 RESID 10 (L): 3.388 0.079 0.379 -1.333 -0.019 -1.698 RESID 11 (Y): 3.796 -0.132 -2.443 1.179 -1.644 -0.094 RESID 12 (T): 2.549 -0.411 -0.020 0.403 0.889 -0.259 RESID 13 (A): -9.373 0.738 ----- 2.362 ----- 0.724 RESID 14 (G): 1.910 ----- -0.790 -0.857 ----- -1.805 RESID 15 (Q): -1.375 -0.052 -0.796 0.205 0.543 -0.797 RESID 16 (C): -0.406 -0.032 0.032 -0.253 0.520 0.582 RESID 17 (T): 3.528 -1.309 -0.736 -0.508 1.595 -0.894 RESID 18 (W): -1.104 -0.269 0.650 0.497 0.716 -1.053 RESID 19 (Y): -4.957 -0.096 -0.154 -0.301 3.436 -1.478 RESID 20 (V): -1.539 -0.591 -1.411 1.301 0.732 -0.552 RESID 21 (Y): -1.472 -0.685 -0.634 2.673 0.641 0.483 RESID 22 (D): -3.392 0.199 -9.251 0.591 1.375 -0.985 RESID 23 (K): 2.923 -0.168 0.064 0.266 -0.067 -0.129 RESID 24 (V): -2.437 0.206 0.463 -0.126 0.901 0.190 RESID 25 (G): 2.170 ----- 0.456 2.020 ----- 0.155 RESID 26 (G): 15.143 ----- 0.618 1.645 ----- -0.083 RESID 27 (E): -2.430 -0.087 -0.105 1.194 -0.199 -1.253 RESID 28 (I): 7.338 -0.273 ----- -0.922 3.005 -1.457 RESID 29 (G): ----- ----- -0.603 1.066 ----- ----- RESID 30 (S): 0.744 0.606 -0.114 1.218 1.719 0.085 RESID 31 (T): 9.869 -0.086 1.730 0.396 -0.176 -0.505 RESID 32 (W): 0.092 0.008 -0.987 2.244 0.947 0.466 RESID 33 (G): 15.001 ----- 2.134 0.835 ----- 0.197 RESID 34 (N): -1.377 -0.562 -0.756 3.013 -1.087 0.422 RESID 35 (A): -1.141 -0.699 -9.798 0.713 2.131 -0.353 RESID 36 (N): -0.083 -0.378 -0.852 1.515 -1.636 -0.216 RESID 37 (N): 3.409 0.098 0.378 0.997 2.154 0.853 RESID 38 (W): -4.879 -0.155 -0.739 1.049 0.865 0.319 RESID 39 (A): -1.553 -0.173 -1.028 1.191 0.534 -1.746 RESID 40 (A): 0.243 -0.032 -8.102 0.961 0.454 0.407 RESID 41 (A): 1.534 -0.298 -9.135 0.491 -0.678 -0.054 RESID 42 (A): -1.256 -0.045 -9.449 0.800 1.741 -1.018 RESID 43 (Q): 0.919 0.084 -7.804 2.362 0.732 -0.074 RESID 44 (G): 20.373 ----- -0.036 2.001 ----- 0.235 RESID 45 (A): -0.384 0.206 0.282 1.361 1.712 0.258 RESID 46 (G): 17.109 ----- 0.552 1.806 ----- 0.346 RESID 47 (F): -0.038 -0.189 0.113 4.051 1.547 0.413 RESID 48 (T): 1.517 -0.395 0.029 3.223 1.412 0.311 RESID 49 (V): -10.849 0.271 0.378 1.362 1.070 0.021 RESID 50 (N): 0.676 -0.195 -0.314 0.456 -1.101 0.202 RESID 51 (H): -2.664 1.356 1.041 -0.452 2.631 0.174 RESID 52 (T): 3.647 0.108 ----- -0.045 1.111 0.971 RESID 53 (P): ----- -1.301 -0.030 -0.301 1.125 ----- RESID 54 (S): -6.985 -0.205 -0.605 1.491 0.910 -2.137 RESID 55 (K): 0.224 -0.345 -0.391 2.333 1.345 0.062 RESID 56 (G): 2.626 ----- -0.032 0.829 ----- 0.254 RESID 57 (A): -3.172 -0.178 -0.762 1.428 -0.617 -0.362 RESID 58 (I): 0.529 0.094 2.500 0.450 -0.606 -0.098 RESID 59 (L): -12.424 -0.530 -0.097 3.157 0.233 -0.424 RESID 60 (Q): -15.460 -0.319 -1.014 3.033 -2.408 0.761 RESID 61 (S): 0.160 -0.055 -0.438 0.335 1.860 0.276 RESID 62 (S): 0.140 0.059 -0.911 0.122 1.065 0.157 RESID 63 (E): 1.155 -0.281 -0.068 1.993 1.498 0.387 RESID 64 (G): 17.592 ----- ----- 1.290 ----- -0.094 RESID 65 (P): ----- -0.293 1.620 0.627 0.058 ----- RESID 66 (F): 1.480 0.177 2.225 1.515 2.421 1.106 RESID 67 (G): 16.714 ----- 0.325 2.556 ----- -0.442 RESID 68 (H): -2.401 0.222 0.879 3.944 4.836 0.462 RESID 69 (V): -5.407 0.147 -0.981 -0.315 4.465 -2.060 RESID 70 (A): -8.551 -0.307 -1.600 1.108 3.901 0.243 RESID 71 (Y): -4.775 0.424 0.343 -0.169 3.101 0.892 RESID 72 (V): -1.556 0.042 -1.500 2.688 1.098 -0.408 RESID 73 (E): -15.944 0.003 1.768 0.524 0.469 0.298 RESID 74 (S): 16.549 -0.199 0.403 1.476 0.479 0.172 RESID 75 (V): 1.615 0.159 1.437 2.698 -0.668 0.086 RESID 76 (N): -2.088 -0.044 ----- 1.641 0.913 0.107 RESID 77 (S): ----- -0.170 -0.266 1.894 0.863 ----- RESID 78 (D): 0.112 -0.106 -0.267 -0.274 -0.076 -0.223 RESID 79 (G): 1.608 ----- -0.382 0.881 ----- 0.471 RESID 80 (S): -3.677 -0.311 -1.344 0.386 1.868 0.207 RESID 81 (V): -6.519 0.491 -0.108 0.708 2.946 -0.334 RESID 82 (T): 0.612 0.384 0.115 0.544 2.382 0.168 RESID 83 (I): -3.137 0.704 1.044 0.562 0.921 0.244 RESID 84 (S): -2.755 0.081 -0.402 1.244 1.832 0.490 RESID 85 (E): -7.105 0.263 -3.112 0.339 2.611 0.313 RESID 86 (M): -9.199 1.045 -1.346 -3.078 5.480 -0.347 RESID 87 (N): -10.019 -0.275 -0.603 -1.781 1.895 -0.970 RESID 88 (Y): -0.403 0.079 1.278 1.412 4.389 0.501 RESID 89 (S): 1.394 0.308 1.454 -0.231 3.836 -0.114 RESID 90 (G): -0.370 ----- 1.401 0.520 ----- -0.662 RESID 91 (G): -2.806 ----- ----- 3.117 ----- 0.103 RESID 92 (P): ----- -0.069 1.544 1.243 1.291 ----- RESID 93 (F): -5.962 0.463 -1.152 3.370 0.505 0.302 RESID 94 (S): -1.984 0.240 -0.042 0.092 1.631 0.080 RESID 95 (V): -15.279 1.096 1.733 0.609 2.397 0.892 RESID 96 (S): -1.448 0.392 -1.682 -0.395 2.981 0.738 RESID 97 (S): -9.956 0.884 0.271 -1.550 3.359 -0.284 RESID 98 (R): -5.339 0.002 -0.267 1.635 1.839 -0.048 RESID 99 (T): -2.355 -0.033 0.191 1.781 1.016 0.188 RESID 100 (I): -16.112 -0.057 -0.396 1.790 2.773 0.449 RESID 101 (S): -1.951 -0.240 -1.444 0.925 1.760 -0.031 RESID 102 (A): -4.964 -0.058 -8.961 0.930 0.811 -0.042 RESID 103 (S): -3.516 0.032 -0.169 0.702 1.076 -0.051 RESID 104 (E): -0.028 0.161 0.499 0.097 2.738 -0.136 RESID 105 (A): 0.467 -0.340 -9.178 2.661 0.954 0.112 RESID 106 (G): 16.887 ----- -0.602 0.977 ----- 0.372 RESID 107 (N): -2.260 0.036 -0.203 0.278 -0.348 0.474 RESID 108 (Y): -1.528 0.078 -1.349 -0.342 2.967 -0.286 RESID 109 (N): -0.846 -0.065 -0.147 -0.005 0.569 -0.568 RESID 110 (Y): 1.974 0.061 0.916 1.901 0.415 0.683 RESID 111 (I): 3.748 -0.465 0.994 1.812 0.780 0.701 RESID 112 (H): -14.566 -0.188 0.067 3.790 -0.512 0.878 DATA CS_STAT_INFO N RMS: 6.972 ppm Count: 103 Average Difference: 0.604 +/- 6.980 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 124 Average Difference: 0.019 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 2.682 ppm Count: 103 Average Difference: 0.743 +/- 2.590 ppm DATA CS_STAT_INFO CA RMS: 1.599 ppm Count: 110 Average Difference: -1.034 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.924 ppm Count: 94 Average Difference: -1.249 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 103 Average Difference: 0.040 +/- 0.666 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.510 4.510 4.626 -0.116 RESID 3 (S): C 174.460 174.460 173.497 0.963 RESID 3 (S): CA 59.400 59.400 58.442 0.958 RESID 3 (S): CB 64.820 64.820 62.746 2.074 RESID 4 (I): N 121.890 121.890 125.093 -3.203 RESID 4 (I): HA 4.210 4.210 4.313 -0.103 RESID 4 (I): C 176.040 176.040 175.158 0.882 RESID 4 (I): CA 62.180 62.180 62.169 0.011 RESID 4 (I): CB 39.930 39.930 39.160 0.770 RESID 4 (I): H 8.180 8.180 8.199 -0.019 RESID 5 (S): N 119.230 119.230 125.966 -6.736 RESID 5 (S): C 174.290 174.290 174.045 0.245 RESID 5 (S): CA 59.140 59.140 57.326 1.814 RESID 5 (S): CB 64.930 64.930 62.786 2.144 RESID 5 (S): H 8.270 8.270 8.913 -0.643 RESID 6 (H): HA 4.650 4.650 4.306 0.344 RESID 6 (H): CA 57.240 57.240 56.428 0.812 RESID 6 (H): CB 31.150 31.150 27.827 3.323 RESID 7 (S): N 117.260 117.260 117.525 -0.265 RESID 7 (S): HA 4.430 4.430 4.431 -0.001 RESID 7 (S): C 174.890 174.890 174.483 0.407 RESID 7 (S): CA 59.750 59.750 58.772 0.978 RESID 7 (S): CB 64.890 64.890 63.562 1.328 RESID 7 (S): H 8.360 8.360 8.346 0.014 RESID 8 (G): N 110.140 110.140 109.382 0.758 RESID 8 (G): C 173.340 173.340 173.036 0.304 RESID 8 (G): CA 45.920 45.920 44.932 0.988 RESID 8 (G): H 8.500 8.500 8.317 0.183 RESID 9 (N): N 118.840 118.840 118.346 0.494 RESID 9 (N): HA 3.430 3.430 5.081 -1.651 RESID 9 (N): C 175.460 175.460 176.464 -1.004 RESID 9 (N): CA 53.400 53.400 52.030 1.370 RESID 9 (N): CB 38.780 38.780 40.412 -1.632 RESID 9 (N): H 8.280 8.280 8.801 -0.521 RESID 10 (L): N 125.560 125.560 120.499 5.061 RESID 10 (L): HA 4.250 4.250 4.180 0.070 RESID 10 (L): C 177.320 177.320 177.647 -0.327 RESID 10 (L): CA 55.080 55.080 56.436 -1.356 RESID 10 (L): CB 42.110 42.110 42.115 -0.005 RESID 10 (L): H 6.850 6.850 8.446 -1.596 RESID 11 (Y): N 120.920 120.920 117.979 2.941 RESID 11 (Y): HA 4.350 4.350 4.610 -0.260 RESID 11 (Y): C 174.800 174.800 177.152 -2.352 RESID 11 (Y): CA 60.200 60.200 57.974 2.226 RESID 11 (Y): CB 38.520 38.520 40.039 -1.519 RESID 11 (Y): H 7.680 7.680 7.689 -0.009 RESID 12 (T): N 118.320 118.320 116.012 2.308 RESID 12 (T): HA 3.680 3.680 4.011 -0.331 RESID 12 (T): C 173.180 173.180 173.034 0.146 RESID 12 (T): CA 65.310 65.310 64.406 0.904 RESID 12 (T): CB 70.080 70.080 69.064 1.016 RESID 12 (T): H 8.320 8.320 8.182 0.138 RESID 13 (A): N 111.540 111.540 121.338 -9.798 RESID 13 (A): HA 3.690 3.690 3.060 0.630 RESID 13 (A): CA 53.700 53.700 51.650 2.050 RESID 13 (A): H 8.150 8.150 7.187 0.963 RESID 14 (G): N 109.410 109.410 107.272 2.138 RESID 14 (G): C 173.310 173.310 173.539 -0.229 RESID 14 (G): CA 44.150 44.150 44.588 -0.438 RESID 14 (G): H 4.990 4.990 6.339 -1.349 RESID 15 (Q): N 115.720 115.720 117.241 -1.521 RESID 15 (Q): HA 4.410 4.410 4.508 -0.098 RESID 15 (Q): C 176.310 176.310 177.314 -1.004 RESID 15 (Q): CA 55.570 55.570 54.571 1.000 RESID 15 (Q): CB 31.180 31.180 30.260 0.920 RESID 15 (Q): H 7.170 7.170 7.791 -0.621 RESID 16 (C): N 118.020 118.020 117.532 0.488 RESID 16 (C): HA 4.590 4.590 4.453 0.137 RESID 16 (C): C 176.730 176.730 176.947 -0.217 RESID 16 (C): CA 61.050 61.050 62.164 -1.115 RESID 16 (C): CB 28.600 28.600 28.038 0.562 RESID 16 (C): H 9.300 9.300 9.149 0.151 RESID 17 (T): N 113.910 113.910 114.007 -0.097 RESID 17 (T): HA 3.180 3.180 4.163 -0.983 RESID 17 (T): C 174.260 174.260 176.093 -1.833 RESID 17 (T): CA 62.800 62.800 65.547 -2.747 RESID 17 (T): CB 69.000 69.000 68.251 0.749 RESID 17 (T): H 7.300 7.300 8.329 -1.029 RESID 18 (W): N 123.650 123.650 124.350 -0.700 RESID 18 (W): HA 4.380 4.380 4.566 -0.186 RESID 18 (W): C 177.910 177.910 177.699 0.211 RESID 18 (W): CA 61.600 61.600 60.874 0.726 RESID 18 (W): CB 31.320 31.320 29.740 1.580 RESID 18 (W): H 6.640 6.640 7.562 -0.922 RESID 19 (Y): N 115.660 115.660 120.269 -4.609 RESID 19 (Y): HA 4.120 4.120 4.257 -0.137 RESID 19 (Y): C 177.170 177.170 177.616 -0.446 RESID 19 (Y): CA 61.370 61.370 61.865 -0.495 RESID 19 (Y): CB 42.110 42.110 38.518 3.592 RESID 19 (Y): H 7.680 7.680 9.005 -1.325 RESID 20 (V): N 116.740 116.740 119.479 -2.739 RESID 20 (V): HA 3.030 3.030 3.436 -0.406 RESID 20 (V): C 176.410 176.410 177.931 -1.521 RESID 20 (V): CA 68.360 68.360 67.136 1.224 RESID 20 (V): CB 32.210 32.210 31.866 0.344 RESID 20 (V): H 7.450 7.450 7.951 -0.501 RESID 21 (Y): N 118.550 118.550 120.852 -2.302 RESID 21 (Y): HA 3.560 3.560 4.297 -0.737 RESID 21 (Y): C 176.490 176.490 177.227 -0.737 RESID 21 (Y): CA 63.990 63.990 61.217 2.773 RESID 21 (Y): CB 38.970 38.970 38.544 0.426 RESID 21 (Y): H 8.370 8.370 8.192 0.178 RESID 22 (D): N 115.760 115.760 119.169 -3.409 RESID 22 (D): HA 4.260 4.260 4.092 0.168 RESID 22 (D): C 169.690 169.690 178.869 -9.179 RESID 22 (D): CA 58.010 58.010 56.696 1.314 RESID 22 (D): CB 41.770 41.770 40.643 1.127 RESID 22 (D): H 6.880 6.880 8.085 -1.205 RESID 23 (K): N 121.790 121.790 118.590 3.200 RESID 23 (K): HA 3.610 3.610 3.795 -0.185 RESID 23 (K): C 178.360 178.360 178.342 0.018 RESID 23 (K): CA 57.990 57.990 57.891 0.100 RESID 23 (K): CB 31.350 31.350 31.553 -0.203 RESID 23 (K): H 7.820 7.820 7.982 -0.162 RESID 24 (V): N 108.790 108.790 110.412 -1.622 RESID 24 (V): HA 4.390 4.390 4.128 0.262 RESID 24 (V): C 176.840 176.840 176.291 0.549 RESID 24 (V): CA 61.430 61.430 61.037 0.393 RESID 24 (V): CB 31.690 31.690 30.759 0.931 RESID 24 (V): H 7.590 7.590 7.239 0.351 RESID 25 (G): N 110.620 110.620 109.322 1.298 RESID 25 (G): C 175.510 175.510 175.040 0.470 RESID 25 (G): CA 47.110 47.110 45.508 1.603 RESID 25 (G): H 7.680 7.680 7.830 -0.150 RESID 26 (G): N 122.410 122.410 106.855 15.555 RESID 26 (G): C 174.470 174.470 174.372 0.098 RESID 26 (G): CA 46.440 46.440 44.696 1.744 RESID 26 (G): H 7.870 7.870 7.967 -0.097 RESID 27 (E): N 116.720 116.720 118.694 -1.974 RESID 27 (E): HA 4.150 4.150 3.960 0.190 RESID 27 (E): C 175.810 175.810 176.135 -0.325 RESID 27 (E): CA 58.110 58.110 58.494 -0.384 RESID 27 (E): CB 30.500 30.500 30.189 0.312 RESID 27 (E): H 6.650 6.650 7.629 -0.979 RESID 28 (I): N 125.210 125.210 114.175 11.035 RESID 28 (I): HA 4.040 4.040 4.060 -0.020 RESID 28 (I): CA 60.160 60.160 59.666 0.494 RESID 28 (I): CB 40.940 40.940 40.062 0.878 RESID 28 (I): H 6.330 6.330 7.523 -1.193 RESID 29 (G): C 174.050 174.050 174.619 -0.569 RESID 29 (G): CA 46.190 46.190 44.648 1.542 RESID 30 (S): N 115.530 115.530 114.552 0.978 RESID 30 (S): HA 4.140 4.140 3.616 0.524 RESID 30 (S): C 174.000 174.000 174.299 -0.299 RESID 30 (S): CA 60.180 60.180 60.789 -0.609 RESID 30 (S): CB 65.150 65.150 61.274 3.876 RESID 30 (S): H 8.540 8.540 7.590 0.950 RESID 31 (T): N 124.440 124.440 113.321 11.119 RESID 31 (T): HA 4.460 4.460 4.471 -0.011 RESID 31 (T): C 175.390 175.390 174.272 1.118 RESID 31 (T): CA 61.350 61.350 61.826 -0.476 RESID 31 (T): CB 69.190 69.190 69.004 0.186 RESID 31 (T): H 7.070 7.070 7.980 -0.910 RESID 32 (W): N 121.120 121.120 119.328 1.792 RESID 32 (W): HA 4.470 4.470 4.587 -0.117 RESID 32 (W): C 175.720 175.720 176.365 -0.645 RESID 32 (W): CA 57.500 57.500 54.960 2.540 RESID 32 (W): CB 28.670 28.670 28.060 0.610 RESID 32 (W): H 7.750 7.750 7.131 0.619 RESID 33 (G): N 125.330 125.330 109.673 15.657 RESID 33 (G): C 175.520 175.520 174.041 1.479 RESID 33 (G): CA 46.390 46.390 46.014 0.376 RESID 33 (G): H 8.580 8.580 7.965 0.615 RESID 34 (N): N 118.870 118.870 122.024 -3.154 RESID 34 (N): HA 4.720 4.720 5.341 -0.621 RESID 34 (N): C 175.710 175.710 176.703 -0.993 RESID 34 (N): CA 54.630 54.630 52.088 2.542 RESID 34 (N): CB 40.050 40.050 41.254 -1.204 RESID 34 (N): H 8.780 8.780 8.460 0.320 RESID 35 (A): N 121.960 121.960 124.209 -2.249 RESID 35 (A): HA 2.920 2.920 3.564 -0.644 RESID 35 (A): C 169.710 169.710 178.825 -9.115 RESID 35 (A): CA 55.950 55.950 55.541 0.409 RESID 35 (A): CB 20.460 20.460 18.645 1.815 RESID 35 (A): H 8.750 8.750 8.782 -0.032 RESID 36 (N): N 114.940 114.940 114.379 0.561 RESID 36 (N): HA 4.170 4.170 4.593 -0.423 RESID 36 (N): C 175.200 175.200 175.565 -0.365 RESID 36 (N): CA 55.930 55.930 54.105 1.825 RESID 36 (N): CB 36.690 36.690 38.230 -1.540 RESID 36 (N): H 8.410 8.410 8.618 -0.208 RESID 37 (N): N 120.180 120.180 117.072 3.108 RESID 37 (N): HA 5.060 5.060 4.950 0.110 RESID 37 (N): C 176.530 176.530 175.880 0.650 RESID 37 (N): CA 54.250 54.250 52.637 1.613 RESID 37 (N): CB 41.720 41.720 39.446 2.274 RESID 37 (N): H 8.850 8.850 7.841 1.009 RESID 38 (W): N 118.410 118.410 123.524 -5.114 RESID 38 (W): HA 4.190 4.190 4.409 -0.219 RESID 38 (W): C 177.390 177.390 178.396 -1.006 RESID 38 (W): CA 63.450 63.450 62.638 0.812 RESID 38 (W): CB 29.680 29.680 28.537 1.143 RESID 38 (W): H 8.240 8.240 8.032 0.208 RESID 39 (A): N 118.400 118.400 120.233 -1.833 RESID 39 (A): HA 3.770 3.770 3.991 -0.221 RESID 39 (A): C 178.580 178.580 179.472 -0.892 RESID 39 (A): CA 56.760 56.760 55.614 1.147 RESID 39 (A): CB 18.020 18.020 17.596 0.424 RESID 39 (A): H 7.150 7.150 8.805 -1.655 RESID 40 (A): N 121.830 121.830 120.779 1.051 RESID 40 (A): HA 3.990 3.990 4.079 -0.089 RESID 40 (A): C 171.320 171.320 179.315 -7.995 RESID 40 (A): CA 55.610 55.610 54.357 1.253 RESID 40 (A): CB 18.840 18.840 18.445 0.395 RESID 40 (A): H 8.060 8.060 7.945 0.115 RESID 41 (A): N 122.200 122.200 121.056 1.144 RESID 41 (A): HA 3.630 3.630 3.947 -0.317 RESID 41 (A): C 170.110 170.110 179.199 -9.089 RESID 41 (A): CA 55.240 55.240 54.921 0.319 RESID 41 (A): CB 18.020 18.020 18.611 -0.591 RESID 41 (A): H 8.250 8.250 8.272 -0.022 RESID 42 (A): N 119.600 119.600 121.106 -1.506 RESID 42 (A): HA 3.270 3.270 3.294 -0.024 RESID 42 (A): C 170.160 170.160 179.168 -9.008 RESID 42 (A): CA 55.480 55.480 55.008 0.471 RESID 42 (A): CB 19.890 19.890 18.295 1.595 RESID 42 (A): H 7.710 7.710 8.797 -1.087 RESID 43 (Q): N 118.750 118.750 118.033 0.717 RESID 43 (Q): HA 4.340 4.340 3.998 0.342 RESID 43 (Q): C 170.980 170.980 179.024 -8.044 RESID 43 (Q): CA 60.200 60.200 58.194 2.006 RESID 43 (Q): CB 29.710 29.710 28.889 0.821 RESID 43 (Q): H 7.880 7.880 7.685 0.195 RESID 44 (G): N 125.760 125.760 106.431 19.329 RESID 44 (G): C 174.300 174.300 175.190 -0.890 RESID 44 (G): CA 47.660 47.660 45.868 1.792 RESID 44 (G): H 8.010 8.010 7.510 0.500 RESID 45 (A): N 121.480 121.480 122.655 -1.175 RESID 45 (A): HA 4.620 4.620 4.087 0.533 RESID 45 (A): C 177.190 177.190 177.578 -0.388 RESID 45 (A): CA 52.680 52.680 52.402 0.278 RESID 45 (A): CB 20.560 20.560 19.128 1.432 RESID 45 (A): H 7.540 7.540 7.809 -0.269 RESID 46 (G): N 123.690 123.690 104.862 18.828 RESID 46 (G): C 174.980 174.980 174.138 0.842 RESID 46 (G): CA 46.540 46.540 44.519 2.021 RESID 46 (G): H 7.680 7.680 7.425 0.255 RESID 47 (F): N 119.960 119.960 119.585 0.375 RESID 47 (F): HA 4.620 4.620 4.808 -0.188 RESID 47 (F): C 176.120 176.120 175.937 0.183 RESID 47 (F): CA 59.000 59.000 54.484 4.516 RESID 47 (F): CB 40.350 40.350 39.305 1.045 RESID 47 (F): H 8.280 8.280 8.104 0.176 RESID 48 (T): N 120.680 120.680 119.983 0.697 RESID 48 (T): HA 4.190 4.190 4.259 -0.069 RESID 48 (T): C 173.000 173.000 173.447 -0.447 RESID 48 (T): CA 65.150 65.150 62.387 2.763 RESID 48 (T): CB 70.530 70.530 68.132 2.398 RESID 48 (T): H 9.260 9.260 8.586 0.674 RESID 49 (V): N 111.320 111.320 128.716 -17.396 RESID 49 (V): HA 5.380 5.380 4.164 1.216 RESID 49 (V): C 175.570 175.570 175.631 -0.061 RESID 49 (V): CA 61.510 61.510 61.969 -0.460 RESID 49 (V): CB 34.960 34.960 31.748 3.212 RESID 49 (V): H 8.560 8.560 8.550 0.010 RESID 50 (N): N 125.000 125.000 126.472 -1.472 RESID 50 (N): HA 4.800 4.800 5.128 -0.328 RESID 50 (N): C 174.270 174.270 173.728 0.542 RESID 50 (N): CA 53.430 53.430 51.590 1.839 RESID 50 (N): CB 39.100 39.100 41.058 -1.958 RESID 50 (N): H 9.010 9.010 8.850 0.160 RESID 51 (H): N 114.650 114.650 113.413 1.237 RESID 51 (H): HA 5.760 5.760 5.170 0.590 RESID 51 (H): C 174.060 174.060 173.250 0.810 RESID 51 (H): CA 56.360 56.360 56.195 0.165 RESID 51 (H): CB 29.980 29.980 29.788 0.192 RESID 51 (H): H 8.550 8.550 8.862 -0.312 RESID 52 (T): N 119.910 119.910 117.725 2.185 RESID 52 (T): HA 4.600 4.600 4.606 -0.006 RESID 52 (T): CA 60.140 60.140 59.600 0.540 RESID 52 (T): CB 71.890 71.890 70.233 1.657 RESID 52 (T): H 8.500 8.500 8.602 -0.102 RESID 53 (P): HA 2.920 2.920 4.029 -1.109 RESID 53 (P): C 175.410 175.410 175.527 -0.117 RESID 53 (P): CA 62.460 62.460 62.990 -0.530 RESID 53 (P): CB 33.410 33.410 32.622 0.788 RESID 54 (S): N 108.990 108.990 114.662 -5.672 RESID 54 (S): HA 4.300 4.300 4.395 -0.095 RESID 54 (S): C 172.380 172.380 172.506 -0.126 RESID 54 (S): CA 58.270 58.270 57.115 1.155 RESID 54 (S): CB 66.620 66.620 64.429 2.191 RESID 54 (S): H 6.000 6.000 7.723 -1.723 RESID 55 (K): N 124.470 124.470 121.684 2.786 RESID 55 (K): HA 3.500 3.500 3.862 -0.362 RESID 55 (K): C 177.150 177.150 177.391 -0.241 RESID 55 (K): CA 59.850 59.850 58.101 1.749 RESID 55 (K): CB 33.010 33.010 31.974 1.036 RESID 55 (K): H 8.860 8.860 8.401 0.459 RESID 56 (G): N 116.710 116.710 114.214 2.496 RESID 56 (G): C 173.430 173.430 173.241 0.189 RESID 56 (G): CA 45.600 45.600 45.064 0.536 RESID 56 (G): H 8.950 8.950 8.619 0.331 RESID 57 (A): N 118.940 118.940 120.980 -2.040 RESID 57 (A): HA 4.630 4.630 4.999 -0.369 RESID 57 (A): C 174.570 174.570 175.487 -0.917 RESID 57 (A): CA 51.840 51.840 50.537 1.303 RESID 57 (A): CB 20.960 20.960 21.323 -0.363 RESID 57 (A): H 7.420 7.420 7.775 -0.355 RESID 58 (I): N 117.340 117.340 114.754 2.586 RESID 58 (I): HA 4.720 4.720 4.988 -0.268 RESID 58 (I): C 176.920 176.920 174.562 2.358 RESID 58 (I): CA 60.910 60.910 59.480 1.430 RESID 58 (I): CB 41.820 41.820 41.508 0.312 RESID 58 (I): H 8.350 8.350 8.368 -0.018 RESID 59 (L): N 112.330 112.330 119.248 -6.918 RESID 59 (L): HA 4.220 4.220 4.752 -0.532 RESID 59 (L): C 174.530 174.530 174.425 0.105 RESID 59 (L): CA 56.430 56.430 53.426 3.004 RESID 59 (L): CB 44.160 44.160 45.762 -1.602 RESID 59 (L): H 8.430 8.430 7.793 0.637 RESID 60 (Q): N 111.170 111.170 121.617 -10.447 RESID 60 (Q): HA 4.970 4.970 5.006 -0.036 RESID 60 (Q): C 172.980 172.980 173.649 -0.669 RESID 60 (Q): CA 56.720 56.720 55.063 1.657 RESID 60 (Q): CB 30.950 30.950 31.496 -0.546 RESID 60 (Q): H 9.490 9.490 8.319 1.171 RESID 61 (S): N 118.550 118.550 117.279 1.271 RESID 61 (S): HA 4.940 4.940 5.004 -0.064 RESID 61 (S): C 174.370 174.370 173.217 1.153 RESID 61 (S): CA 56.570 56.570 56.783 -0.213 RESID 61 (S): CB 67.130 67.130 65.475 1.655 RESID 61 (S): H 8.800 8.800 8.892 -0.092 RESID 62 (S): N 120.910 120.910 119.187 1.723 RESID 62 (S): HA 4.540 4.540 4.819 -0.279 RESID 62 (S): C 173.560 173.560 174.151 -0.591 RESID 62 (S): CA 59.270 59.270 57.660 1.610 RESID 62 (S): CB 64.390 64.390 63.218 1.172 RESID 62 (S): H 8.900 8.900 8.883 0.017 RESID 63 (E): N 121.810 121.810 120.868 0.942 RESID 63 (E): HA 4.220 4.220 4.507 -0.287 RESID 63 (E): C 176.030 176.030 176.519 -0.489 RESID 63 (E): CA 57.840 57.840 55.914 1.926 RESID 63 (E): CB 32.170 32.170 29.434 2.736 RESID 63 (E): H 8.040 8.040 7.798 0.242 RESID 64 (G): N 125.900 125.900 107.569 18.331 RESID 64 (G): CA 45.490 45.490 43.997 1.493 RESID 64 (G): H 8.200 8.200 7.471 0.729 RESID 65 (P): HA 4.040 4.040 4.267 -0.227 RESID 65 (P): C 177.870 177.870 176.917 0.953 RESID 65 (P): CA 65.610 65.610 64.141 1.469 RESID 65 (P): CB 32.160 32.160 31.853 0.307 RESID 66 (F): N 112.970 112.970 116.075 -3.105 RESID 66 (F): HA 4.920 4.920 4.612 0.308 RESID 66 (F): C 176.190 176.190 175.835 0.355 RESID 66 (F): CA 57.420 57.420 58.069 -0.650 RESID 66 (F): CB 42.360 42.360 39.658 2.702 RESID 66 (F): H 8.490 8.490 7.913 0.577 RESID 67 (G): N 124.370 124.370 106.121 18.249 RESID 67 (G): C 172.480 172.480 173.317 -0.837 RESID 67 (G): CA 46.860 46.860 44.625 2.235 RESID 67 (G): H 6.940 6.940 7.499 -0.559 RESID 68 (H): N 117.820 117.820 120.137 -2.317 RESID 68 (H): HA 5.020 5.020 5.140 -0.120 RESID 68 (H): C 173.790 173.790 173.549 0.241 RESID 68 (H): CA 58.230 58.230 54.472 3.758 RESID 68 (H): CB 36.120 36.120 31.247 4.873 RESID 68 (H): H 8.590 8.590 8.696 -0.106 RESID 69 (V): N 116.830 116.830 122.405 -5.575 RESID 69 (V): HA 5.320 5.320 4.467 0.853 RESID 69 (V): C 173.060 173.060 173.389 -0.329 RESID 69 (V): CA 58.940 58.940 59.245 -0.305 RESID 69 (V): CB 37.700 37.700 33.528 4.173 RESID 69 (V): H 6.040 6.040 7.953 -1.913 RESID 70 (A): N 120.820 120.820 127.896 -7.076 RESID 70 (A): HA 4.510 4.510 4.480 0.030 RESID 70 (A): C 173.870 173.870 175.394 -1.524 RESID 70 (A): CA 51.560 51.560 50.604 0.956 RESID 70 (A): CB 26.390 26.390 21.771 4.619 RESID 70 (A): H 8.890 8.890 7.514 1.376 RESID 71 (Y): N 121.640 121.640 125.062 -3.422 RESID 71 (Y): HA 4.890 4.890 4.435 0.455 RESID 71 (Y): C 174.620 174.620 174.079 0.541 RESID 71 (Y): CA 58.140 58.140 58.096 0.044 RESID 71 (Y): CB 42.850 42.850 39.924 2.926 RESID 71 (Y): H 9.310 9.310 8.367 0.943 RESID 72 (V): N 126.010 126.010 126.611 -0.601 RESID 72 (V): HA 3.880 3.880 3.832 0.048 RESID 72 (V): C 174.250 174.250 175.248 -0.998 RESID 72 (V): CA 64.970 64.970 62.201 2.769 RESID 72 (V): CB 31.470 31.470 31.309 0.161 RESID 72 (V): H 8.230 8.230 8.564 -0.334 RESID 73 (E): N 112.690 112.690 127.292 -14.602 RESID 73 (E): HA 4.250 4.250 4.254 -0.004 RESID 73 (E): C 178.020 178.020 175.692 2.328 RESID 73 (E): CA 58.400 58.400 56.981 1.419 RESID 73 (E): CB 31.050 31.050 31.584 -0.534 RESID 73 (E): H 8.820 8.820 8.569 0.251 RESID 74 (S): N 125.880 125.880 110.035 15.845 RESID 74 (S): HA 4.330 4.330 4.605 -0.275 RESID 74 (S): C 172.030 172.030 172.058 -0.028 RESID 74 (S): CA 59.220 59.220 57.924 1.296 RESID 74 (S): CB 65.620 65.620 64.986 0.635 RESID 74 (S): H 7.900 7.900 7.508 0.392 RESID 75 (V): N 122.760 122.760 121.438 1.322 RESID 75 (V): HA 4.320 4.320 4.128 0.192 RESID 75 (V): C 176.270 176.270 174.799 1.471 RESID 75 (V): CA 63.380 63.380 60.398 2.982 RESID 75 (V): CB 32.750 32.750 33.843 -1.093 RESID 75 (V): H 8.400 8.400 8.411 -0.011 RESID 76 (N): N 125.270 125.270 125.354 -0.084 RESID 76 (N): HA 4.790 4.790 4.957 -0.167 RESID 76 (N): CA 54.260 54.260 52.651 1.609 RESID 76 (N): CB 39.960 39.960 39.185 0.775 RESID 76 (N): H 9.080 9.080 8.958 0.122 RESID 77 (S): HA 4.130 4.130 4.312 -0.182 RESID 77 (S): C 174.410 174.410 175.398 -0.988 RESID 77 (S): CA 62.670 62.670 60.256 2.414 RESID 77 (S): CB 63.600 63.600 63.182 0.418 RESID 78 (D): N 118.590 118.590 118.534 0.056 RESID 78 (D): HA 4.580 4.580 4.564 0.016 RESID 78 (D): C 176.790 176.790 176.871 -0.081 RESID 78 (D): CA 53.960 53.960 54.417 -0.457 RESID 78 (D): CB 40.880 40.880 41.314 -0.434 RESID 78 (D): H 7.980 7.980 8.333 -0.353 RESID 79 (G): N 109.220 109.220 107.003 2.217 RESID 79 (G): C 173.470 173.470 174.039 -0.569 RESID 79 (G): CA 46.050 46.050 44.636 1.414 RESID 79 (G): H 8.180 8.180 7.845 0.335 RESID 80 (S): N 114.200 114.200 117.449 -3.249 RESID 80 (S): HA 4.350 4.350 4.698 -0.348 RESID 80 (S): C 172.630 172.630 174.384 -1.754 RESID 80 (S): CA 59.580 59.580 58.773 0.807 RESID 80 (S): CB 65.710 65.710 64.986 0.724 RESID 80 (S): H 7.930 7.930 7.799 0.131 RESID 81 (V): N 118.060 118.060 114.869 3.191 RESID 81 (V): HA 4.690 4.690 4.586 0.104 RESID 81 (V): C 175.220 175.220 175.316 -0.096 RESID 81 (V): CA 61.980 61.980 59.984 1.996 RESID 81 (V): CB 36.810 36.810 34.334 2.476 RESID 81 (V): H 8.820 8.820 8.907 -0.087 RESID 82 (T): N 125.170 125.170 122.169 3.001 RESID 82 (T): HA 5.190 5.190 4.637 0.553 RESID 82 (T): C 174.150 174.150 174.202 -0.052 RESID 82 (T): CA 63.440 63.440 62.649 0.791 RESID 82 (T): CB 70.520 70.520 68.278 2.242 RESID 82 (T): H 9.020 9.020 8.604 0.416 RESID 83 (I): N 120.970 120.970 123.745 -2.775 RESID 83 (I): HA 5.640 5.640 5.064 0.576 RESID 83 (I): C 175.030 175.030 174.334 0.696 RESID 83 (I): CA 59.440 59.440 58.887 0.553 RESID 83 (I): CB 42.170 42.170 40.774 1.396 RESID 83 (I): H 9.280 9.280 8.115 1.165 RESID 84 (S): N 115.430 115.430 115.915 -0.485 RESID 84 (S): HA 5.590 5.590 5.354 0.236 RESID 84 (S): C 173.130 173.130 173.789 -0.659 RESID 84 (S): CA 58.050 58.050 57.034 1.016 RESID 84 (S): CB 67.140 67.140 66.525 0.615 RESID 84 (S): H 9.600 9.600 9.063 0.537 RESID 85 (E): N 117.660 117.660 120.821 -3.161 RESID 85 (E): HA 5.180 5.180 5.070 0.110 RESID 85 (E): C 171.780 171.780 173.851 -2.071 RESID 85 (E): CA 54.880 54.880 54.962 -0.082 RESID 85 (E): CB 33.540 33.540 33.319 0.221 RESID 85 (E): H 8.800 8.800 8.338 0.462 RESID 86 (M): N 118.950 118.950 119.453 -0.503 RESID 86 (M): HA 5.250 5.250 4.913 0.337 RESID 86 (M): C 175.010 175.010 175.617 -0.607 RESID 86 (M): CA 53.880 53.880 55.295 -1.415 RESID 86 (M): CB 38.240 38.240 35.822 2.418 RESID 86 (M): H 8.490 8.490 8.498 -0.008 RESID 87 (N): N 116.670 116.670 125.155 -8.485 RESID 87 (N): HA 4.190 4.190 4.441 -0.251 RESID 87 (N): C 174.810 174.810 175.720 -0.910 RESID 87 (N): CA 54.520 54.520 56.623 -2.103 RESID 87 (N): CB 39.330 39.330 37.597 1.733 RESID 87 (N): H 8.250 8.250 9.044 -0.794 RESID 88 (Y): N 119.600 119.600 117.093 2.507 RESID 88 (Y): HA 4.290 4.290 4.004 0.286 RESID 88 (Y): C 175.620 175.620 174.401 1.219 RESID 88 (Y): CA 60.720 60.720 61.422 -0.702 RESID 88 (Y): CB 41.430 41.430 37.401 4.029 RESID 88 (Y): H 8.940 8.940 8.694 0.246 RESID 89 (S): N 113.120 113.120 113.370 -0.250 RESID 89 (S): HA 4.320 4.320 4.334 -0.014 RESID 89 (S): C 174.860 174.860 173.662 1.198 RESID 89 (S): CA 58.690 58.690 57.954 0.736 RESID 89 (S): CB 65.140 65.140 64.073 1.067 RESID 89 (S): H 8.060 8.060 8.011 0.049 RESID 90 (G): N 110.450 110.450 110.341 0.109 RESID 90 (G): C 174.680 174.680 173.941 0.739 RESID 90 (G): CA 45.950 45.950 45.279 0.671 RESID 90 (G): H 8.180 8.180 8.026 0.154 RESID 91 (G): N 108.710 108.710 111.083 -2.373 RESID 91 (G): CA 45.880 45.880 43.114 2.767 RESID 91 (G): H 8.330 8.330 8.374 -0.044 RESID 92 (P): HA 4.040 4.040 4.524 -0.484 RESID 92 (P): C 177.930 177.930 176.522 1.408 RESID 92 (P): CA 64.710 64.710 63.184 1.526 RESID 92 (P): CB 32.690 32.690 31.852 0.838 RESID 93 (F): N 113.220 113.220 118.764 -5.544 RESID 93 (F): HA 4.480 4.480 4.038 0.442 RESID 93 (F): C 174.490 174.490 175.628 -1.138 RESID 93 (F): CA 62.890 62.890 59.266 3.624 RESID 93 (F): CB 37.410 37.410 36.384 1.026 RESID 93 (F): H 8.350 8.350 8.089 0.261 RESID 94 (S): N 115.680 115.680 118.206 -2.526 RESID 94 (S): HA 4.620 4.620 4.422 0.198 RESID 94 (S): C 174.290 174.290 174.508 -0.218 RESID 94 (S): CA 59.150 59.150 58.856 0.294 RESID 94 (S): CB 64.690 64.690 63.201 1.489 RESID 94 (S): H 7.980 7.980 7.833 0.147 RESID 95 (V): N 112.520 112.520 128.553 -16.033 RESID 95 (V): HA 4.830 4.830 4.005 0.825 RESID 95 (V): C 175.770 175.770 175.766 0.004 RESID 95 (V): CA 62.520 62.520 62.269 0.251 RESID 95 (V): CB 34.010 34.010 29.894 4.116 RESID 95 (V): H 8.840 8.840 7.896 0.944 RESID 96 (S): N 122.260 122.260 122.147 0.113 RESID 96 (S): HA 4.810 4.810 4.412 0.398 RESID 96 (S): C 172.250 172.250 173.903 -1.653 RESID 96 (S): CA 58.080 58.080 57.946 0.134 RESID 96 (S): CB 66.590 66.590 63.427 3.163 RESID 96 (S): H 9.190 9.190 7.872 1.318 RESID 97 (S): N 112.810 112.810 124.279 -11.469 RESID 97 (S): HA 5.620 5.620 4.884 0.736 RESID 97 (S): C 174.130 174.130 174.352 -0.222 RESID 97 (S): CA 57.260 57.260 57.975 -0.715 RESID 97 (S): CB 66.740 66.740 63.996 2.744 RESID 97 (S): H 8.290 8.290 8.419 -0.129 RESID 98 (R): N 122.640 122.640 127.442 -4.802 RESID 98 (R): HA 4.650 4.650 4.689 -0.039 RESID 98 (R): C 174.030 174.030 174.877 -0.847 RESID 98 (R): CA 56.640 56.640 55.011 1.629 RESID 98 (R): CB 36.240 36.240 34.238 2.002 RESID 98 (R): H 8.380 8.380 7.920 0.460 RESID 99 (T): N 118.220 118.220 117.702 0.518 RESID 99 (T): HA 5.280 5.280 4.988 0.292 RESID 99 (T): C 173.930 173.930 174.042 -0.112 RESID 99 (T): CA 62.820 62.820 61.815 1.005 RESID 99 (T): CB 71.360 71.360 69.754 1.606 RESID 99 (T): H 8.650 8.650 8.420 0.230 RESID 100 (I): N 112.130 112.130 129.811 -17.681 RESID 100 (I): HA 4.290 4.290 4.342 -0.052 RESID 100 (I): C 175.190 175.190 175.399 -0.209 RESID 100 (I): CA 60.340 60.340 58.853 1.487 RESID 100 (I): CB 40.390 40.390 36.795 3.595 RESID 100 (I): H 9.560 9.560 8.960 0.600 RESID 101 (S): N 121.940 121.940 123.407 -1.467 RESID 101 (S): HA 4.120 4.120 4.407 -0.287 RESID 101 (S): C 174.230 174.230 175.695 -1.465 RESID 101 (S): CA 59.450 59.450 57.834 1.616 RESID 101 (S): CB 65.410 65.410 64.634 0.776 RESID 101 (S): H 8.860 8.860 8.255 0.605 RESID 102 (A): N 123.870 123.870 130.464 -6.594 RESID 102 (A): HA 3.910 3.910 4.000 -0.090 RESID 102 (A): C 170.440 170.440 179.223 -8.783 RESID 102 (A): CA 56.360 56.360 55.235 1.125 RESID 102 (A): CB 19.430 19.430 18.556 0.874 RESID 102 (A): H 8.860 8.860 9.111 -0.251 RESID 103 (S): N 109.980 109.980 114.480 -4.500 RESID 103 (S): HA 4.200 4.200 4.084 0.116 RESID 103 (S): C 176.050 176.050 176.187 -0.137 RESID 103 (S): CA 61.680 61.680 61.619 0.061 RESID 103 (S): CB 63.640 63.640 63.041 0.599 RESID 103 (S): H 8.180 8.180 7.764 0.416 RESID 104 (E): N 121.250 121.250 119.868 1.382 RESID 104 (E): HA 4.260 4.260 4.184 0.076 RESID 104 (E): C 178.240 178.240 177.841 0.399 RESID 104 (E): CA 57.960 57.960 58.037 -0.077 RESID 104 (E): CB 32.210 32.210 29.709 2.502 RESID 104 (E): H 7.560 7.560 7.619 -0.059 RESID 105 (A): N 121.520 121.520 122.557 -1.037 RESID 105 (A): HA 4.060 4.060 4.294 -0.234 RESID 105 (A): C 170.230 170.230 179.899 -9.669 RESID 105 (A): CA 57.080 57.080 54.914 2.166 RESID 105 (A): CB 19.320 19.320 18.279 1.041 RESID 105 (A): H 8.280 8.280 8.441 -0.161 RESID 106 (G): N 121.950 121.950 104.450 17.500 RESID 106 (G): C 174.110 174.110 175.497 -1.387 RESID 106 (G): CA 46.780 46.780 46.208 0.572 RESID 106 (G): H 8.360 8.360 8.195 0.165 RESID 107 (N): N 117.130 117.130 119.903 -2.773 RESID 107 (N): HA 4.480 4.480 4.629 -0.149 RESID 107 (N): C 175.110 175.110 175.666 -0.556 RESID 107 (N): CA 54.220 54.220 53.895 0.326 RESID 107 (N): CB 38.890 38.890 39.590 -0.700 RESID 107 (N): H 7.830 7.830 7.678 0.152 RESID 108 (Y): N 117.300 117.300 118.709 -1.409 RESID 108 (Y): HA 4.620 4.620 4.668 -0.048 RESID 108 (Y): C 174.810 174.810 175.857 -1.047 RESID 108 (Y): CA 58.700 58.700 58.790 -0.090 RESID 108 (Y): CB 41.260 41.260 38.436 2.824 RESID 108 (Y): H 7.020 7.020 7.757 -0.737 RESID 109 (N): N 117.260 117.260 121.585 -4.325 RESID 109 (N): HA 5.020 5.020 4.998 0.022 RESID 109 (N): C 173.590 173.590 173.910 -0.320 RESID 109 (N): CA 53.140 53.140 53.331 -0.191 RESID 109 (N): CB 41.590 41.590 40.955 0.635 RESID 109 (N): H 7.910 7.910 8.306 -0.396 RESID 110 (Y): N 117.410 117.410 119.048 -1.638 RESID 110 (Y): HA 5.300 5.300 5.118 0.182 RESID 110 (Y): C 174.450 174.450 173.475 0.975 RESID 110 (Y): CA 57.740 57.740 56.115 1.625 RESID 110 (Y): CB 41.580 41.580 41.814 -0.234 RESID 110 (Y): H 9.340 9.340 8.555 0.785 RESID 111 (I): N 123.080 123.080 118.309 4.771 RESID 111 (I): HA 4.360 4.360 4.903 -0.543 RESID 111 (I): C 175.250 175.250 174.117 1.133 RESID 111 (I): CA 61.530 61.530 59.730 1.800 RESID 111 (I): CB 40.560 40.560 40.883 -0.323 RESID 111 (I): H 9.320 9.320 8.521 0.799 RESID 112 (H): N 109.020 109.020 121.427 -12.407 RESID 112 (H): HA 4.560 4.560 5.071 -0.511 RESID 112 (H): C 173.980 173.980 174.632 -0.652 RESID 112 (H): CA 57.550 57.550 53.763 3.787 RESID 112 (H): CB 31.350 31.350 32.425 -1.075 RESID 112 (H): H 8.710 8.710 8.501 0.209 N HA C CA CB H RESID 4 (I): -3.203 -0.103 0.882 0.011 0.770 -0.019 RESID 5 (S): -6.736 ----- 0.245 1.814 2.144 -0.643 RESID 6 (H): ----- 0.344 ----- 0.812 3.323 ----- RESID 7 (S): -0.265 -0.001 0.407 0.978 1.328 0.014 RESID 8 (G): 0.758 ----- 0.304 0.988 ----- 0.183 RESID 9 (N): 0.494 -1.651 -1.004 1.370 -1.632 -0.521 RESID 10 (L): 5.061 0.070 -0.327 -1.356 -0.005 -1.596 RESID 11 (Y): 2.941 -0.260 -2.352 2.226 -1.519 -0.009 RESID 12 (T): 2.308 -0.331 0.146 0.904 1.016 0.138 RESID 13 (A): -9.798 0.630 ----- 2.050 ----- 0.963 RESID 14 (G): 2.138 ----- -0.229 -0.438 ----- -1.349 RESID 15 (Q): -1.521 -0.098 -1.004 1.000 0.920 -0.621 RESID 16 (C): 0.488 0.137 -0.217 -1.115 0.562 0.151 RESID 17 (T): -0.097 -0.983 -1.833 -2.747 0.749 -1.029 RESID 18 (W): -0.700 -0.186 0.211 0.726 1.580 -0.922 RESID 19 (Y): -4.609 -0.137 -0.446 -0.495 3.592 -1.325 RESID 20 (V): -2.739 -0.406 -1.521 1.224 0.344 -0.501 RESID 21 (Y): -2.302 -0.737 -0.737 2.773 0.426 0.178 RESID 22 (D): -3.409 0.168 -9.179 1.314 1.127 -1.205 RESID 23 (K): 3.200 -0.185 0.018 0.100 -0.203 -0.162 RESID 24 (V): -1.622 0.262 0.549 0.393 0.931 0.351 RESID 25 (G): 1.298 ----- 0.470 1.603 ----- -0.150 RESID 26 (G): 15.555 ----- 0.098 1.744 ----- -0.097 RESID 27 (E): -1.974 0.190 -0.325 -0.384 0.312 -0.979 RESID 28 (I): 11.035 -0.020 ----- 0.494 0.878 -1.193 RESID 29 (G): ----- ----- -0.569 1.542 ----- ----- RESID 30 (S): 0.978 0.524 -0.299 -0.609 3.876 0.950 RESID 31 (T): 11.119 -0.011 1.118 -0.476 0.186 -0.910 RESID 32 (W): 1.792 -0.117 -0.645 2.540 0.610 0.619 RESID 33 (G): 15.657 ----- 1.479 0.376 ----- 0.615 RESID 34 (N): -3.154 -0.621 -0.993 2.542 -1.204 0.320 RESID 35 (A): -2.249 -0.644 -9.115 0.409 1.815 -0.032 RESID 36 (N): 0.561 -0.423 -0.365 1.825 -1.540 -0.208 RESID 37 (N): 3.108 0.110 0.650 1.613 2.274 1.009 RESID 38 (W): -5.114 -0.219 -1.006 0.812 1.143 0.208 RESID 39 (A): -1.833 -0.221 -0.892 1.147 0.424 -1.655 RESID 40 (A): 1.051 -0.089 -7.995 1.253 0.395 0.115 RESID 41 (A): 1.144 -0.317 -9.089 0.319 -0.591 -0.022 RESID 42 (A): -1.506 -0.024 -9.008 0.471 1.595 -1.087 RESID 43 (Q): 0.717 0.342 -8.044 2.006 0.821 0.195 RESID 44 (G): 19.329 ----- -0.890 1.792 ----- 0.500 RESID 45 (A): -1.175 0.533 -0.388 0.278 1.432 -0.269 RESID 46 (G): 18.828 ----- 0.842 2.021 ----- 0.255 RESID 47 (F): 0.375 -0.188 0.183 4.516 1.045 0.176 RESID 48 (T): 0.697 -0.069 -0.447 2.763 2.398 0.674 RESID 49 (V): -17.396 1.216 -0.061 -0.460 3.212 0.010 RESID 50 (N): -1.472 -0.328 0.542 1.839 -1.958 0.160 RESID 51 (H): 1.237 0.590 0.810 0.165 0.192 -0.312 RESID 52 (T): 2.185 -0.006 ----- 0.540 1.657 -0.102 RESID 53 (P): ----- -1.109 -0.117 -0.530 0.788 ----- RESID 54 (S): -5.672 -0.095 -0.126 1.155 2.191 -1.723 RESID 55 (K): 2.786 -0.362 -0.241 1.749 1.036 0.459 RESID 56 (G): 2.496 ----- 0.189 0.536 ----- 0.331 RESID 57 (A): -2.040 -0.369 -0.917 1.303 -0.363 -0.355 RESID 58 (I): 2.586 -0.268 2.358 1.430 0.312 -0.018 RESID 59 (L): -6.918 -0.532 0.105 3.004 -1.602 0.637 RESID 60 (Q): -10.447 -0.036 -0.669 1.657 -0.546 1.171 RESID 61 (S): 1.271 -0.064 1.153 -0.213 1.655 -0.092 RESID 62 (S): 1.723 -0.279 -0.591 1.610 1.172 0.017 RESID 63 (E): 0.942 -0.287 -0.489 1.926 2.736 0.242 RESID 64 (G): 18.331 ----- ----- 1.493 ----- 0.729 RESID 65 (P): ----- -0.227 0.953 1.469 0.307 ----- RESID 66 (F): -3.105 0.308 0.355 -0.650 2.702 0.577 RESID 67 (G): 18.249 ----- -0.837 2.235 ----- -0.559 RESID 68 (H): -2.317 -0.120 0.241 3.758 4.873 -0.106 RESID 69 (V): -5.575 0.853 -0.329 -0.305 4.173 -1.913 RESID 70 (A): -7.076 0.030 -1.524 0.956 4.619 1.376 RESID 71 (Y): -3.422 0.455 0.541 0.044 2.926 0.943 RESID 72 (V): -0.601 0.048 -0.998 2.769 0.161 -0.334 RESID 73 (E): -14.602 -0.004 2.328 1.419 -0.534 0.251 RESID 74 (S): 15.845 -0.275 -0.028 1.296 0.635 0.392 RESID 75 (V): 1.322 0.192 1.471 2.982 -1.093 -0.011 RESID 76 (N): -0.084 -0.167 ----- 1.609 0.775 0.122 RESID 77 (S): ----- -0.182 -0.988 2.414 0.418 ----- RESID 78 (D): 0.056 0.016 -0.081 -0.457 -0.434 -0.353 RESID 79 (G): 2.217 ----- -0.569 1.414 ----- 0.335 RESID 80 (S): -3.249 -0.348 -1.754 0.807 0.724 0.131 RESID 81 (V): 3.191 0.104 -0.096 1.996 2.476 -0.087 RESID 82 (T): 3.001 0.553 -0.052 0.791 2.242 0.416 RESID 83 (I): -2.775 0.576 0.696 0.553 1.396 1.165 RESID 84 (S): -0.485 0.236 -0.659 1.016 0.615 0.537 RESID 85 (E): -3.161 0.110 -2.071 -0.082 0.221 0.462 RESID 86 (M): -0.503 0.337 -0.607 -1.415 2.418 -0.008 RESID 87 (N): -8.485 -0.251 -0.910 -2.103 1.733 -0.794 RESID 88 (Y): 2.507 0.286 1.219 -0.702 4.029 0.246 RESID 89 (S): -0.250 -0.014 1.198 0.736 1.067 0.049 RESID 90 (G): 0.109 ----- 0.739 0.671 ----- 0.154 RESID 91 (G): -2.373 ----- ----- 2.767 ----- -0.044 RESID 92 (P): ----- -0.484 1.408 1.526 0.838 ----- RESID 93 (F): -5.544 0.442 -1.138 3.624 1.026 0.261 RESID 94 (S): -2.526 0.198 -0.218 0.294 1.489 0.147 RESID 95 (V): -16.033 0.825 0.004 0.251 4.116 0.944 RESID 96 (S): 0.113 0.398 -1.653 0.134 3.163 1.318 RESID 97 (S): -11.469 0.736 -0.222 -0.715 2.744 -0.129 RESID 98 (R): -4.802 -0.039 -0.847 1.629 2.002 0.460 RESID 99 (T): 0.518 0.292 -0.112 1.005 1.606 0.230 RESID 100 (I): -17.681 -0.052 -0.209 1.487 3.595 0.600 RESID 101 (S): -1.467 -0.287 -1.465 1.616 0.776 0.605 RESID 102 (A): -6.594 -0.090 -8.783 1.125 0.874 -0.251 RESID 103 (S): -4.500 0.116 -0.137 0.061 0.599 0.416 RESID 104 (E): 1.382 0.076 0.399 -0.077 2.502 -0.059 RESID 105 (A): -1.037 -0.234 -9.669 2.166 1.041 -0.161 RESID 106 (G): 17.500 ----- -1.387 0.572 ----- 0.165 RESID 107 (N): -2.773 -0.149 -0.556 0.326 -0.700 0.152 RESID 108 (Y): -1.409 -0.048 -1.047 -0.090 2.824 -0.737 RESID 109 (N): -4.325 0.022 -0.320 -0.191 0.635 -0.396 RESID 110 (Y): -1.638 0.182 0.975 1.625 -0.234 0.785 RESID 111 (I): 4.771 -0.543 1.133 1.800 -0.323 0.799 RESID 112 (H): -12.407 -0.511 -0.652 3.787 -1.075 0.209 DATA CS_STAT_INFO N RMS: 6.999 ppm Count: 103 Average Difference: 0.245 +/- 7.029 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 124 Average Difference: 0.014 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 2.624 ppm Count: 103 Average Difference: 0.822 +/- 2.504 ppm DATA CS_STAT_INFO CA RMS: 1.578 ppm Count: 110 Average Difference: -0.993 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.867 ppm Count: 94 Average Difference: -1.147 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 103 Average Difference: -0.006 +/- 0.667 ppm