For BMRB entry 26068: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 124.850 0.840 RESID 2 (A): C 176.530 176.530 177.122 -0.592 RESID 2 (A): CA 51.730 51.730 51.931 -0.201 RESID 2 (A): H 8.250 8.250 8.179 0.071 RESID 3 (K): N 121.040 121.040 121.536 -0.496 RESID 3 (K): C 175.520 175.520 175.735 -0.215 RESID 3 (K): CA 55.230 55.230 55.985 -0.755 RESID 3 (K): H 8.210 8.210 8.338 -0.128 RESID 4 (I): N 122.490 122.490 123.355 -0.865 RESID 4 (I): HA 4.180 4.180 4.340 -0.160 RESID 4 (I): C 174.950 174.950 174.534 0.416 RESID 4 (I): CA 59.870 59.870 59.674 0.196 RESID 4 (I): H 8.170 8.170 8.313 -0.143 RESID 5 (K): N 126.600 126.600 123.756 2.844 RESID 5 (K): C 174.330 174.330 175.230 -0.900 RESID 5 (K): CA 55.060 55.060 57.148 -2.088 RESID 5 (K): H 8.320 8.320 8.215 0.105 RESID 6 (S): N 118.400 118.400 118.138 0.262 RESID 6 (S): C 174.220 174.220 173.205 1.015 RESID 6 (S): CA 56.300 56.300 57.813 -1.513 RESID 6 (S): H 8.200 8.200 8.267 -0.067 RESID 7 (L): N 125.400 125.400 116.588 8.812 RESID 7 (L): C 177.730 177.730 176.167 1.563 RESID 7 (L): CA 54.950 54.950 54.454 0.496 RESID 7 (L): CB 42.000 42.000 43.567 -1.567 RESID 7 (L): H 9.050 9.050 8.211 0.839 RESID 8 (S): N 124.870 124.870 118.308 6.562 RESID 8 (S): HA 4.510 4.510 4.595 -0.085 RESID 8 (S): C 173.810 173.810 175.782 -1.972 RESID 8 (S): CA 56.740 56.740 57.433 -0.693 RESID 8 (S): CB 64.390 64.390 64.831 -0.441 RESID 8 (S): H 9.140 9.140 9.086 0.054 RESID 9 (A): N 124.340 124.340 124.031 0.309 RESID 9 (A): HA 4.400 4.400 4.316 0.084 RESID 9 (A): C 178.940 178.940 179.026 -0.086 RESID 9 (A): CA 54.940 54.940 54.750 0.190 RESID 9 (A): H 8.710 8.710 8.787 -0.077 RESID 10 (A): N 117.990 117.990 120.408 -2.418 RESID 10 (A): C 180.600 180.600 179.622 0.978 RESID 10 (A): CA 54.380 54.380 54.786 -0.406 RESID 10 (A): CB 17.240 17.240 18.462 -1.222 RESID 10 (A): H 8.380 8.380 7.852 0.528 RESID 11 (E): N 118.900 118.900 119.347 -0.447 RESID 11 (E): HA 4.040 4.040 4.076 -0.036 RESID 11 (E): C 177.770 177.770 178.539 -0.769 RESID 11 (E): CA 58.210 58.210 59.809 -1.599 RESID 11 (E): CB 29.310 29.310 29.376 -0.066 RESID 11 (E): H 7.780 7.780 7.727 0.053 RESID 12 (Y): N 125.590 125.590 120.716 4.874 RESID 12 (Y): C 179.280 179.280 177.414 1.866 RESID 12 (Y): CA 59.690 59.690 60.541 -0.851 RESID 12 (Y): CB 37.530 37.530 38.691 -1.161 RESID 12 (Y): H 8.800 8.800 7.558 1.242 RESID 13 (L): N 118.240 118.240 121.018 -2.778 RESID 13 (L): HA 4.130 4.130 3.739 0.391 RESID 13 (L): C 177.790 177.790 178.350 -0.560 RESID 13 (L): CA 58.180 58.180 58.300 -0.120 RESID 13 (L): CB 41.290 41.290 41.734 -0.444 RESID 13 (L): H 8.770 8.770 8.307 0.463 RESID 14 (K): N 118.870 118.870 118.613 0.257 RESID 14 (K): HA 3.980 3.980 3.948 0.032 RESID 14 (K): C 177.090 177.090 178.765 -1.675 RESID 14 (K): CA 58.610 58.610 58.891 -0.281 RESID 14 (K): CB 31.220 31.220 31.852 -0.632 RESID 14 (K): H 7.790 7.790 7.805 -0.015 RESID 15 (E): N 119.560 119.560 120.330 -0.770 RESID 15 (E): HA 4.050 4.050 4.012 0.038 RESID 15 (E): C 179.660 179.660 178.753 0.907 RESID 15 (E): CA 59.260 59.260 59.123 0.137 RESID 15 (E): CB 28.010 28.010 29.115 -1.105 RESID 15 (E): H 8.330 8.330 7.641 0.689 RESID 16 (M): N 116.760 116.760 117.735 -0.975 RESID 16 (M): HA 4.420 4.420 4.017 0.403 RESID 16 (M): C 178.960 178.960 178.029 0.931 RESID 16 (M): CA 58.200 58.200 57.116 1.084 RESID 16 (M): CB 34.370 34.370 31.818 2.552 RESID 16 (M): H 7.940 7.940 8.154 -0.214 RESID 17 (A): N 128.000 128.000 120.777 7.223 RESID 17 (A): HA 4.210 4.210 4.140 0.070 RESID 17 (A): C 179.620 179.620 178.596 1.024 RESID 17 (A): CA 54.760 54.760 54.258 0.502 RESID 17 (A): CB 17.750 17.750 18.439 -0.689 RESID 17 (A): H 8.820 8.820 7.682 1.138 RESID 18 (D): N 119.660 119.660 116.891 2.769 RESID 18 (D): HA 4.420 4.420 4.494 -0.074 RESID 18 (D): C 177.750 177.750 178.106 -0.356 RESID 18 (D): CA 55.790 55.790 55.975 -0.185 RESID 18 (D): CB 38.980 38.980 41.254 -2.274 RESID 18 (D): H 8.770 8.770 7.813 0.957 RESID 19 (E): N 117.150 117.150 116.837 0.313 RESID 19 (E): HA 4.190 4.190 4.362 -0.172 RESID 19 (E): C 177.540 177.540 176.346 1.194 RESID 19 (E): CA 57.750 57.750 57.376 0.374 RESID 19 (E): CB 29.360 29.360 30.872 -1.512 RESID 19 (E): H 7.620 7.620 7.785 -0.165 RESID 20 (T): N 105.730 105.730 110.330 -4.600 RESID 20 (T): HA 4.120 4.120 4.574 -0.454 RESID 20 (T): C 174.800 174.800 174.136 0.664 RESID 20 (T): CA 62.200 62.200 60.399 1.801 RESID 20 (T): CB 70.870 70.870 71.206 -0.336 RESID 20 (T): H 7.900 7.900 7.363 0.537 RESID 21 (N): N 116.950 116.950 120.935 -3.985 RESID 21 (N): HA 4.390 4.390 4.645 -0.255 RESID 21 (N): C 173.060 173.060 176.234 -3.174 RESID 21 (N): CA 54.210 54.210 54.538 -0.327 RESID 21 (N): CB 36.870 36.870 38.059 -1.190 RESID 21 (N): H 8.460 8.460 8.796 -0.336 RESID 22 (I): N 121.830 121.830 118.243 3.587 RESID 22 (I): HA 4.140 4.140 3.970 0.170 RESID 22 (I): C 174.780 174.780 175.327 -0.547 RESID 22 (I): CA 59.100 59.100 62.049 -2.949 RESID 22 (I): CB 37.060 37.060 37.657 -0.597 RESID 22 (I): H 7.680 7.680 7.934 -0.254 RESID 23 (K): N 124.750 124.750 116.874 7.876 RESID 23 (K): HA 4.140 4.140 4.535 -0.395 RESID 23 (K): C 178.550 178.550 174.515 4.035 RESID 23 (K): CA 55.940 55.940 55.412 0.528 RESID 23 (K): CB 31.670 31.670 34.797 -3.127 RESID 23 (K): H 8.510 8.510 7.299 1.211 RESID 24 (V): N 122.570 122.570 120.540 2.030 RESID 24 (V): C 176.350 176.350 176.372 -0.022 RESID 24 (V): CA 66.090 66.090 61.526 4.564 RESID 24 (V): CB 30.640 30.640 34.244 -3.604 RESID 24 (V): H 8.800 8.800 8.486 0.314 RESID 25 (Q): N 117.730 117.730 119.847 -2.117 RESID 25 (Q): C 177.420 177.420 177.511 -0.091 RESID 25 (Q): CA 58.500 58.500 58.673 -0.173 RESID 25 (Q): CB 26.800 26.800 28.562 -1.762 RESID 25 (Q): H 8.950 8.950 8.634 0.316 RESID 26 (D): N 120.360 120.360 120.028 0.332 RESID 26 (D): HA 4.610 4.610 4.415 0.195 RESID 26 (D): C 177.320 177.320 177.481 -0.161 RESID 26 (D): CA 55.980 55.980 56.906 -0.926 RESID 26 (D): CB 39.240 39.240 39.707 -0.467 RESID 26 (D): H 7.100 7.100 8.776 -1.676 RESID 27 (I): N 120.730 120.730 119.937 0.793 RESID 27 (I): C 177.470 177.470 177.544 -0.074 RESID 27 (I): CA 65.110 65.110 64.533 0.577 RESID 27 (I): CB 35.840 35.840 37.672 -1.832 RESID 27 (I): H 7.950 7.950 7.559 0.391 RESID 28 (R): N 118.340 118.340 119.441 -1.101 RESID 28 (R): C 178.150 178.150 178.634 -0.484 RESID 28 (R): CA 59.040 59.040 59.406 -0.366 RESID 28 (R): CB 28.910 28.910 29.985 -1.075 RESID 28 (R): H 8.640 8.640 7.551 1.089 RESID 29 (L): N 119.800 119.800 119.440 0.360 RESID 29 (L): HA 4.050 4.050 3.938 0.112 RESID 29 (L): C 178.970 178.970 178.864 0.106 RESID 29 (L): CA 57.150 57.150 57.697 -0.547 RESID 29 (L): CB 40.840 40.840 41.341 -0.501 RESID 29 (L): H 7.340 7.340 7.662 -0.322 RESID 30 (V): N 120.200 120.200 114.816 5.384 RESID 30 (V): HA 3.410 3.410 3.808 -0.398 RESID 30 (V): C 176.580 176.580 178.388 -1.808 RESID 30 (V): CA 66.490 66.490 65.587 0.903 RESID 30 (V): CB 30.390 30.390 31.483 -1.093 RESID 30 (V): H 7.930 7.930 8.097 -0.167 RESID 31 (V): N 119.110 119.110 119.842 -0.732 RESID 31 (V): HA 3.210 3.210 3.968 -0.758 RESID 31 (V): C 177.750 177.750 177.860 -0.110 RESID 31 (V): CA 66.040 66.040 65.435 0.605 RESID 31 (V): CB 29.870 29.870 31.450 -1.580 RESID 31 (V): H 8.520 8.520 7.843 0.677 RESID 32 (T): N 118.400 118.400 116.900 1.500 RESID 32 (T): C 175.680 175.680 176.320 -0.640 RESID 32 (T): CA 66.440 66.440 66.809 -0.369 RESID 32 (T): CB 67.470 67.470 68.846 -1.376 RESID 32 (T): H 8.220 8.220 7.907 0.313 RESID 33 (S): N 118.470 118.470 118.880 -0.410 RESID 33 (S): HA 4.330 4.330 4.211 0.119 RESID 33 (S): C 175.560 175.560 176.564 -1.004 RESID 33 (S): CA 60.860 60.860 62.096 -1.236 RESID 33 (S): CB 62.720 62.720 62.619 0.101 RESID 33 (S): H 7.820 7.820 8.489 -0.669 RESID 34 (L): N 120.790 120.790 121.654 -0.864 RESID 34 (L): C 180.120 180.120 178.675 1.445 RESID 34 (L): CA 58.680 58.680 57.536 1.144 RESID 34 (L): CB 41.870 41.870 41.835 0.035 RESID 34 (L): H 8.940 8.940 8.097 0.843 RESID 35 (Q): N 117.680 117.680 115.662 2.018 RESID 35 (Q): HA 3.800 3.800 4.399 -0.599 RESID 35 (Q): C 176.160 176.160 177.448 -1.288 RESID 35 (Q): CA 58.910 58.910 56.232 2.678 RESID 35 (Q): CB 29.040 29.040 29.620 -0.580 RESID 35 (Q): H 7.670 7.670 7.555 0.115 RESID 36 (K): N 124.070 124.070 122.858 1.212 RESID 36 (K): HA 4.000 4.000 4.025 -0.025 RESID 36 (K): C 178.720 178.720 179.094 -0.374 RESID 36 (K): CA 59.100 59.100 60.164 -1.064 RESID 36 (K): CB 31.480 31.480 32.645 -1.165 RESID 36 (K): H 8.100 8.100 8.334 -0.234 RESID 37 (V): N 120.470 120.470 118.063 2.407 RESID 37 (V): HA 3.420 3.420 3.936 -0.515 RESID 37 (V): C 176.250 176.250 176.858 -0.608 RESID 37 (V): CA 65.610 65.610 63.557 2.053 RESID 37 (V): H 8.560 8.560 7.843 0.717 RESID 38 (L): N 119.990 119.990 122.189 -2.199 RESID 38 (L): C 176.920 176.920 177.955 -1.035 RESID 38 (L): CA 57.720 57.720 57.178 0.542 RESID 38 (L): CB 41.040 41.040 40.725 0.315 RESID 38 (L): H 7.120 7.120 7.273 -0.153 RESID 39 (A): N 117.870 117.870 121.398 -3.528 RESID 39 (A): HA 3.780 3.780 3.864 -0.084 RESID 39 (A): C 177.770 177.770 179.684 -1.914 RESID 39 (A): CA 53.910 53.910 55.432 -1.522 RESID 39 (A): CB 17.370 17.370 18.033 -0.663 RESID 39 (A): H 7.540 7.540 8.250 -0.710 RESID 40 (K): N 117.340 117.340 117.612 -0.272 RESID 40 (K): HA 3.220 3.220 4.055 -0.835 RESID 40 (K): C 179.390 179.390 178.566 0.824 RESID 40 (K): CA 58.170 58.170 59.240 -1.070 RESID 40 (K): CB 29.750 29.750 32.511 -2.761 RESID 40 (K): H 7.760 7.760 7.661 0.099 RESID 41 (E): N 119.510 119.510 120.435 -0.925 RESID 41 (E): HA 3.900 3.900 4.180 -0.280 RESID 41 (E): C 179.390 179.390 179.133 0.257 RESID 41 (E): CA 57.850 57.850 58.474 -0.624 RESID 41 (E): CB 28.720 28.720 29.282 -0.562 RESID 41 (E): H 8.810 8.810 7.488 1.322 RESID 42 (L): N 120.430 120.430 120.132 0.298 RESID 42 (L): HA 3.670 3.670 4.151 -0.481 RESID 42 (L): C 176.370 176.370 179.310 -2.940 RESID 42 (L): CA 57.650 57.650 57.686 -0.036 RESID 42 (L): CB 41.040 41.040 41.856 -0.816 RESID 42 (L): H 8.200 8.200 8.579 -0.379 RESID 43 (A): N 117.000 117.000 120.277 -3.277 RESID 43 (A): HA 4.030 4.030 4.157 -0.127 RESID 43 (A): C 177.510 177.510 178.878 -1.368 RESID 43 (A): CA 53.130 53.130 54.685 -1.555 RESID 43 (A): CB 19.230 19.230 18.455 0.775 RESID 43 (A): H 7.850 7.850 7.667 0.183 RESID 44 (T): N 107.520 107.520 107.359 0.161 RESID 44 (T): HA 4.370 4.370 4.236 0.134 RESID 44 (T): C 174.160 174.160 174.871 -0.711 RESID 44 (T): CA 61.030 61.030 61.908 -0.878 RESID 44 (T): CB 69.200 69.200 69.522 -0.322 RESID 44 (T): H 7.570 7.570 7.559 0.011 RESID 45 (T): N 120.020 120.020 118.097 1.923 RESID 45 (T): HA 4.170 4.170 4.040 0.130 RESID 45 (T): C 175.160 175.160 173.924 1.236 RESID 45 (T): CA 63.160 63.160 63.294 -0.134 RESID 45 (T): CB 68.750 68.750 67.821 0.929 RESID 45 (T): H 8.690 8.690 7.671 1.019 RESID 46 (G): N 108.110 108.110 109.452 -1.342 RESID 46 (G): C 171.890 171.890 172.482 -0.592 RESID 46 (G): CA 44.600 44.600 43.913 0.687 RESID 46 (G): H 8.300 8.300 7.925 0.375 RESID 47 (E): N 115.320 115.320 123.213 -7.893 RESID 47 (E): HA 5.330 5.330 4.544 0.786 RESID 47 (E): C 173.280 173.280 176.326 -3.046 RESID 47 (E): CA 54.060 54.060 56.346 -2.286 RESID 47 (E): CB 32.280 32.280 30.548 1.732 RESID 47 (E): H 7.210 7.210 8.561 -1.351 RESID 48 (V): N 118.460 118.460 127.540 -9.080 RESID 48 (V): HA 4.450 4.450 4.310 0.140 RESID 48 (V): C 171.500 171.500 174.514 -3.014 RESID 48 (V): CA 60.080 60.080 61.148 -1.067 RESID 48 (V): CB 32.510 32.510 32.533 -0.023 RESID 48 (V): H 8.810 8.810 8.666 0.144 RESID 49 (R): N 129.960 129.960 129.447 0.513 RESID 49 (R): HA 4.700 4.700 4.585 0.115 RESID 49 (R): C 173.520 173.520 175.667 -2.147 RESID 49 (R): CA 54.960 54.960 55.363 -0.403 RESID 49 (R): CB 29.170 29.170 30.264 -1.094 RESID 49 (R): H 9.510 9.510 8.781 0.729 RESID 50 (L): N 129.550 129.550 129.318 0.232 RESID 50 (L): HA 4.440 4.440 4.537 -0.097 RESID 50 (L): C 171.890 171.890 175.790 -3.900 RESID 50 (L): CA 51.100 51.100 53.706 -2.606 RESID 50 (L): CB 41.740 41.740 42.464 -0.724 RESID 50 (L): H 8.960 8.960 8.517 0.443 RESID 51 (F): N 122.720 122.720 127.300 -4.580 RESID 51 (F): HA 3.750 3.750 4.211 -0.461 RESID 51 (F): C 173.520 173.520 175.825 -2.305 RESID 51 (F): CA 59.750 59.750 59.409 0.341 RESID 51 (F): CB 36.610 36.610 39.276 -2.666 RESID 51 (F): H 7.960 7.960 8.744 -0.784 RESID 52 (D): N 122.670 122.670 122.114 0.556 RESID 52 (D): HA 5.070 5.070 3.978 1.092 RESID 52 (D): C 175.160 175.160 174.988 0.172 RESID 52 (D): CA 53.380 53.380 54.819 -1.438 RESID 52 (D): CB 39.950 39.950 38.934 1.016 RESID 52 (D): H 8.690 8.690 8.332 0.358 RESID 53 (I): N 121.190 121.190 114.223 6.967 RESID 53 (I): HA 3.980 3.980 4.472 -0.492 RESID 53 (I): C 174.950 174.950 176.015 -1.065 RESID 53 (I): CA 63.530 63.530 61.221 2.309 RESID 53 (I): CB 37.000 37.000 39.904 -2.904 RESID 53 (I): H 8.710 8.710 7.393 1.317 RESID 54 (G): N 101.400 101.400 108.973 -7.573 RESID 54 (G): C 169.840 169.840 172.119 -2.279 RESID 54 (G): CA 43.740 43.740 44.550 -0.810 RESID 54 (G): H 6.690 6.690 7.824 -1.134 RESID 55 (K): N 119.440 119.440 119.103 0.337 RESID 55 (K): HA 4.930 4.930 5.641 -0.711 RESID 55 (K): C 174.340 174.340 175.068 -0.728 RESID 55 (K): CA 54.190 54.190 54.045 0.144 RESID 55 (K): CB 33.660 33.660 35.912 -2.252 RESID 55 (K): H 8.110 8.110 8.434 -0.324 RESID 56 (F): N 128.540 128.540 123.180 5.360 RESID 56 (F): HA 5.170 5.170 5.157 0.013 RESID 56 (F): C 174.040 174.040 175.327 -1.287 RESID 56 (F): CA 56.140 56.140 56.719 -0.579 RESID 56 (F): CB 41.100 41.100 39.020 2.080 RESID 56 (F): H 9.420 9.420 8.973 0.448 RESID 57 (K): N 120.820 120.820 123.496 -2.676 RESID 57 (K): HA 5.030 5.030 4.787 0.243 RESID 57 (K): C 173.280 173.280 174.995 -1.715 RESID 57 (K): CA 54.190 54.190 54.301 -0.111 RESID 57 (K): CB 36.420 36.420 36.185 0.235 RESID 57 (K): H 9.060 9.060 8.670 0.390 RESID 58 (L): N 125.690 125.690 127.048 -1.358 RESID 58 (L): HA 4.950 4.950 4.602 0.348 RESID 58 (L): C 175.180 175.180 176.588 -1.408 RESID 58 (L): CA 52.890 52.890 55.626 -2.736 RESID 58 (L): CB 42.320 42.320 42.760 -0.440 RESID 58 (L): H 8.420 8.420 8.652 -0.233 RESID 59 (V): N 125.770 125.770 121.202 4.568 RESID 59 (V): HA 4.540 4.540 4.773 -0.233 RESID 59 (V): C 174.690 174.690 174.280 0.410 RESID 59 (V): CA 59.780 59.780 59.587 0.193 RESID 59 (V): CB 32.950 32.950 35.211 -2.261 RESID 59 (V): H 9.260 9.260 8.945 0.315 RESID 60 (T): N 119.180 119.180 116.200 2.980 RESID 60 (T): C 174.250 174.250 174.715 -0.465 RESID 60 (T): CA 60.740 60.740 60.376 0.364 RESID 60 (T): CB 65.260 65.260 71.152 -5.892 RESID 60 (T): H 8.480 8.480 8.367 0.113 RESID 61 (T): N 117.840 117.840 124.700 -6.860 RESID 61 (T): C 173.550 173.550 173.903 -0.353 RESID 61 (T): CA 59.290 59.290 61.443 -2.153 RESID 61 (T): H 8.610 8.610 8.727 -0.117 RESID 62 (K): N 122.610 122.610 127.676 -5.066 RESID 62 (K): HA 4.480 4.480 4.267 0.213 RESID 62 (K): CA 53.750 53.750 55.654 -1.904 RESID 62 (K): H 8.380 8.380 8.415 -0.035 RESID 63 (P): C 176.780 176.780 176.516 0.264 RESID 64 (R): N 116.830 116.830 123.247 -6.417 RESID 64 (R): C 177.070 177.070 174.651 2.419 RESID 64 (R): CA 57.230 57.230 54.422 2.808 RESID 64 (R): H 8.130 8.130 8.611 -0.481 RESID 65 (T): N 127.240 127.240 118.355 8.885 RESID 65 (T): C 173.780 173.780 174.494 -0.714 RESID 65 (T): CA 60.680 60.680 63.101 -2.421 RESID 65 (T): H 7.370 7.370 8.399 -1.029 RESID 66 (G): N 112.840 112.840 114.457 -1.617 RESID 66 (G): C 171.630 171.630 172.267 -0.637 RESID 66 (G): CA 43.610 43.610 44.116 -0.506 RESID 66 (G): H 8.760 8.760 8.089 0.671 RESID 67 (I): N 119.560 119.560 120.749 -1.189 RESID 67 (I): C 175.110 175.110 174.047 1.063 RESID 67 (I): CA 58.220 58.220 59.859 -1.639 RESID 67 (I): H 8.310 8.310 8.308 0.002 RESID 68 (N): N 127.190 127.190 128.250 -1.060 RESID 68 (N): CA 49.840 49.840 50.884 -1.044 RESID 68 (N): H 8.750 8.750 8.796 -0.046 RESID 70 (K): N 128.540 128.540 115.474 13.066 RESID 70 (K): HA 4.530 4.530 4.261 0.269 RESID 70 (K): CA 57.270 57.270 56.425 0.845 RESID 70 (K): H 8.870 8.870 8.046 0.824 RESID 71 (T): C 174.770 174.770 174.687 0.083 RESID 71 (T): CA 60.650 60.650 61.767 -1.117 RESID 72 (K): N 116.540 116.540 122.632 -6.092 RESID 72 (K): C 174.500 174.500 177.176 -2.676 RESID 72 (K): CA 56.710 56.710 57.623 -0.913 RESID 72 (K): H 8.450 8.450 8.652 -0.202 RESID 73 (Q): N 117.620 117.620 118.753 -1.133 RESID 73 (Q): HA 4.200 4.200 4.375 -0.175 RESID 73 (Q): C 174.700 174.700 175.553 -0.853 RESID 73 (Q): CA 54.250 54.250 55.508 -1.258 RESID 73 (Q): H 7.600 7.600 7.969 -0.369 RESID 74 (K): N 122.530 122.530 123.543 -1.013 RESID 74 (K): C 175.840 175.840 175.968 -0.128 RESID 74 (K): CA 55.900 55.900 55.465 0.436 RESID 74 (K): H 8.500 8.500 8.431 0.069 RESID 75 (I): N 121.120 121.120 126.470 -5.350 RESID 75 (I): HA 4.440 4.440 3.992 0.448 RESID 75 (I): C 174.000 174.000 175.225 -1.225 RESID 75 (I): CA 58.750 58.750 61.140 -2.390 RESID 75 (I): H 8.480 8.480 8.758 -0.278 RESID 76 (Q): N 123.280 123.280 125.948 -2.668 RESID 76 (Q): C 174.000 174.000 175.817 -1.817 RESID 76 (Q): CA 54.220 54.220 55.166 -0.946 RESID 76 (Q): H 8.510 8.510 8.169 0.341 RESID 77 (I): N 115.590 115.590 127.235 -11.645 RESID 77 (I): CA 60.710 60.710 59.352 1.359 RESID 77 (I): H 8.420 8.420 8.228 0.192 RESID 78 (P): C 176.070 176.070 176.146 -0.076 RESID 79 (A): N 123.150 123.150 120.584 2.566 RESID 79 (A): HA 3.990 3.990 4.767 -0.777 RESID 79 (A): C 176.740 176.740 178.034 -1.294 RESID 79 (A): CA 51.670 51.670 51.424 0.246 RESID 79 (A): CB 18.710 18.710 20.024 -1.314 RESID 79 (A): H 8.490 8.490 8.167 0.323 RESID 80 (G): N 109.540 109.540 111.580 -2.040 RESID 80 (G): C 172.350 172.350 172.428 -0.078 RESID 80 (G): CA 43.650 43.650 44.710 -1.060 RESID 80 (G): H 7.960 7.960 8.182 -0.222 RESID 81 (K): N 120.310 120.310 123.398 -3.088 RESID 81 (K): C 174.920 174.920 176.035 -1.115 RESID 81 (K): CA 54.330 54.330 55.869 -1.539 RESID 81 (K): H 8.330 8.330 8.482 -0.152 RESID 82 (K): N 121.710 121.710 122.847 -1.137 RESID 82 (K): HA 4.670 4.670 4.732 -0.062 RESID 82 (K): C 173.360 173.360 174.692 -1.332 RESID 82 (K): CA 53.910 53.910 54.727 -0.817 RESID 82 (K): CB 35.200 35.200 36.486 -1.286 RESID 82 (K): H 8.970 8.970 9.005 -0.035 RESID 83 (I): N 123.310 123.310 120.174 3.136 RESID 83 (I): HA 4.700 4.700 4.776 -0.076 RESID 83 (I): C 173.820 173.820 175.883 -2.063 RESID 83 (I): CA 60.200 60.200 58.274 1.926 RESID 83 (I): CB 37.960 37.960 38.900 -0.940 RESID 83 (I): H 8.470 8.470 8.424 0.046 RESID 84 (K): N 127.190 127.190 127.108 0.082 RESID 84 (K): HA 4.700 4.700 4.606 0.094 RESID 84 (K): C 173.770 173.770 174.526 -0.756 RESID 84 (K): CA 53.260 53.260 54.959 -1.700 RESID 84 (K): CB 35.070 35.070 35.382 -0.312 RESID 84 (K): H 9.160 9.160 8.953 0.207 RESID 85 (L): N 125.120 125.120 126.163 -1.043 RESID 85 (L): HA 4.690 4.690 4.875 -0.185 RESID 85 (L): C 175.520 175.520 175.908 -0.388 RESID 85 (L): CA 52.080 52.080 53.550 -1.470 RESID 85 (L): CB 43.670 43.670 43.596 0.074 RESID 85 (L): H 8.620 8.620 8.378 0.242 RESID 86 (T): N 124.610 124.610 119.945 4.665 RESID 86 (T): HA 4.550 4.550 4.571 -0.021 RESID 86 (T): C 174.770 174.770 173.434 1.336 RESID 86 (T): CA 60.440 60.440 60.319 0.121 RESID 86 (T): CB 68.040 68.040 70.199 -2.159 RESID 86 (T): H 8.770 8.770 8.990 -0.220 RESID 87 (V): C 174.810 174.810 175.350 -0.540 RESID 87 (V): CA 63.170 63.170 62.011 1.159 RESID 88 (S): N 122.640 122.640 118.246 4.394 RESID 88 (S): HA 4.470 4.470 4.605 -0.135 RESID 88 (S): CA 56.790 56.790 57.084 -0.294 RESID 88 (S): H 8.330 8.330 7.930 0.400 RESID 89 (K): C 176.560 176.560 178.235 -1.675 RESID 90 (I): N 117.640 117.640 119.994 -2.354 RESID 90 (I): HA 3.700 3.700 3.849 -0.149 RESID 90 (I): C 178.250 178.250 176.859 1.391 RESID 90 (I): CA 63.200 63.200 63.668 -0.468 RESID 90 (I): CB 36.230 36.230 37.895 -1.665 RESID 90 (I): H 7.930 7.930 7.226 0.704 RESID 91 (L): N 121.350 121.350 119.236 2.114 RESID 91 (L): HA 4.210 4.210 4.115 0.095 RESID 91 (L): C 177.410 177.410 178.375 -0.965 RESID 91 (L): CA 56.750 56.750 58.293 -1.543 RESID 91 (L): CB 39.561 39.561 41.920 -2.359 RESID 91 (L): H 7.380 7.380 7.861 -0.481 RESID 92 (T): N 113.940 113.940 115.171 -1.231 RESID 92 (T): HA 3.670 3.670 4.602 -0.932 RESID 92 (T): C 176.170 176.170 175.290 0.880 RESID 92 (T): CA 66.150 66.150 64.919 1.231 RESID 92 (T): CB 66.950 66.950 69.502 -2.552 RESID 92 (T): H 7.780 7.780 7.799 -0.019 RESID 93 (D): N 121.580 121.580 123.386 -1.806 RESID 93 (D): HA 4.360 4.360 4.622 -0.262 RESID 93 (D): C 178.020 178.020 175.855 2.165 RESID 93 (D): CA 56.140 56.140 53.920 2.220 RESID 93 (D): CB 38.730 38.730 39.682 -0.952 RESID 93 (D): H 8.790 8.790 8.261 0.529 RESID 94 (A): N 124.610 124.610 123.086 1.524 RESID 94 (A): HA 4.130 4.130 3.855 0.275 RESID 94 (A): C 180.080 180.080 175.562 4.518 RESID 94 (A): CA 54.120 54.120 53.080 1.040 RESID 94 (A): CB 17.110 17.110 17.077 0.033 RESID 94 (A): H 8.050 8.050 8.590 -0.540 RESID 95 (V): N 119.040 119.040 115.591 3.449 RESID 95 (V): HA 3.650 3.650 4.409 -0.759 RESID 95 (V): C 177.260 177.260 176.595 0.665 RESID 95 (V): CA 65.350 65.350 60.349 5.001 RESID 95 (V): CB 30.640 30.640 33.094 -2.454 RESID 95 (V): H 8.110 8.110 7.313 0.797 RESID 96 (D): N 119.550 119.550 122.554 -3.004 RESID 96 (D): HA 4.460 4.460 4.219 0.241 RESID 96 (D): C 176.710 176.710 178.586 -1.876 RESID 96 (D): CA 55.790 55.790 57.704 -1.914 RESID 96 (D): CB 40.140 40.140 40.895 -0.755 RESID 96 (D): H 7.970 7.970 8.316 -0.346 RESID 97 (S): N 112.600 112.600 114.093 -1.493 RESID 97 (S): HA 4.420 4.420 4.413 0.007 RESID 97 (S): CA 58.290 58.290 60.055 -1.765 RESID 97 (S): CB 62.720 62.720 63.594 -0.874 RESID 97 (S): H 7.870 7.870 7.822 0.048 RESID 98 (H): N 122.580 122.580 118.775 3.805 RESID 98 (H): HA 4.090 4.090 4.728 -0.638 RESID 98 (H): C 173.400 173.400 173.694 -0.294 RESID 98 (H): CA 57.400 57.400 55.534 1.866 RESID 98 (H): CB 29.810 29.810 30.619 -0.809 RESID 98 (H): H 7.340 7.340 8.098 -0.758 N HA C CA CB H RESID 3 (K): -0.496 ----- -0.215 -0.755 ----- -0.128 RESID 4 (I): -0.865 -0.160 0.416 0.196 ----- -0.143 RESID 5 (K): 2.844 ----- -0.900 -2.088 ----- 0.105 RESID 6 (S): 0.262 ----- 1.015 -1.513 ----- -0.067 RESID 7 (L): 8.812 ----- 1.563 0.496 -1.567 0.839 RESID 8 (S): 6.562 -0.085 -1.972 -0.693 -0.441 0.054 RESID 9 (A): 0.309 0.084 -0.086 0.190 ----- -0.077 RESID 10 (A): -2.418 ----- 0.978 -0.406 -1.222 0.528 RESID 11 (E): -0.447 -0.036 -0.769 -1.599 -0.066 0.053 RESID 12 (Y): 4.874 ----- 1.866 -0.851 -1.161 1.242 RESID 13 (L): -2.778 0.391 -0.560 -0.120 -0.444 0.463 RESID 14 (K): 0.257 0.032 -1.675 -0.281 -0.632 -0.015 RESID 15 (E): -0.770 0.038 0.907 0.137 -1.105 0.689 RESID 16 (M): -0.975 0.403 0.931 1.084 2.552 -0.214 RESID 17 (A): 7.223 0.070 1.024 0.502 -0.689 1.138 RESID 18 (D): 2.769 -0.074 -0.356 -0.185 -2.274 0.957 RESID 19 (E): 0.313 -0.172 1.194 0.374 -1.512 -0.165 RESID 20 (T): -4.600 -0.454 0.664 1.801 -0.336 0.537 RESID 21 (N): -3.985 -0.255 -3.174 -0.327 -1.190 -0.336 RESID 22 (I): 3.587 0.170 -0.547 -2.949 -0.597 -0.254 RESID 23 (K): 7.876 -0.395 4.035 0.528 -3.127 1.211 RESID 24 (V): 2.030 ----- -0.022 4.564 -3.604 0.314 RESID 25 (Q): -2.117 ----- -0.091 -0.173 -1.762 0.316 RESID 26 (D): 0.332 0.195 -0.161 -0.926 -0.467 -1.676 RESID 27 (I): 0.793 ----- -0.074 0.577 -1.832 0.391 RESID 28 (R): -1.101 ----- -0.484 -0.366 -1.075 1.089 RESID 29 (L): 0.360 0.112 0.106 -0.547 -0.501 -0.322 RESID 30 (V): 5.384 -0.398 -1.808 0.903 -1.093 -0.167 RESID 31 (V): -0.732 -0.758 -0.110 0.605 -1.580 0.677 RESID 32 (T): 1.500 ----- -0.640 -0.369 -1.376 0.313 RESID 33 (S): -0.410 0.119 -1.004 -1.236 0.101 -0.669 RESID 34 (L): -0.864 ----- 1.445 1.144 0.035 0.843 RESID 35 (Q): 2.018 -0.599 -1.288 2.678 -0.580 0.115 RESID 36 (K): 1.212 -0.025 -0.374 -1.064 -1.165 -0.234 RESID 37 (V): 2.407 -0.515 -0.608 2.053 ----- 0.717 RESID 38 (L): -2.199 ----- -1.035 0.542 0.315 -0.153 RESID 39 (A): -3.528 -0.084 -1.914 -1.522 -0.663 -0.710 RESID 40 (K): -0.272 -0.835 0.824 -1.070 -2.761 0.099 RESID 41 (E): -0.925 -0.280 0.257 -0.624 -0.562 1.322 RESID 42 (L): 0.298 -0.481 -2.940 -0.036 -0.816 -0.379 RESID 43 (A): -3.277 -0.127 -1.368 -1.555 0.775 0.183 RESID 44 (T): 0.161 0.134 -0.711 -0.878 -0.322 0.011 RESID 45 (T): 1.923 0.130 1.236 -0.134 0.929 1.019 RESID 46 (G): -1.342 ----- -0.592 0.687 ----- 0.375 RESID 47 (E): -7.893 0.786 -3.046 -2.286 1.732 -1.351 RESID 48 (V): -9.080 0.140 -3.014 -1.067 -0.023 0.144 RESID 49 (R): 0.513 0.115 -2.147 -0.403 -1.094 0.729 RESID 50 (L): 0.232 -0.097 -3.900 -2.606 -0.724 0.443 RESID 51 (F): -4.580 -0.461 -2.305 0.341 -2.666 -0.784 RESID 52 (D): 0.556 1.092 0.172 -1.438 1.016 0.358 RESID 53 (I): 6.967 -0.492 -1.065 2.309 -2.904 1.317 RESID 54 (G): -7.573 ----- -2.279 -0.810 ----- -1.134 RESID 55 (K): 0.337 -0.711 -0.728 0.144 -2.252 -0.324 RESID 56 (F): 5.360 0.013 -1.287 -0.579 2.080 0.448 RESID 57 (K): -2.676 0.243 -1.715 -0.111 0.235 0.390 RESID 58 (L): -1.358 0.348 -1.408 -2.736 -0.440 -0.233 RESID 59 (V): 4.568 -0.233 0.410 0.193 -2.261 0.315 RESID 60 (T): 2.980 ----- -0.465 0.364 -5.892 0.113 RESID 61 (T): -6.860 ----- -0.353 -2.153 ----- -0.117 RESID 62 (K): -5.066 0.213 ----- -1.904 ----- -0.035 RESID 63 (P): ----- ----- 0.264 ----- ----- ----- RESID 64 (R): -6.417 ----- 2.419 2.808 ----- -0.481 RESID 65 (T): 8.885 ----- -0.714 -2.421 ----- -1.029 RESID 66 (G): -1.617 ----- -0.637 -0.506 ----- 0.671 RESID 67 (I): -1.189 ----- 1.063 -1.639 ----- 0.002 RESID 68 (N): -1.060 ----- ----- -1.044 ----- -0.046 RESID 70 (K): 13.066 0.269 ----- 0.845 ----- 0.824 RESID 71 (T): ----- ----- 0.083 -1.117 ----- ----- RESID 72 (K): -6.092 ----- -2.676 -0.913 ----- -0.202 RESID 73 (Q): -1.133 -0.175 -0.853 -1.258 ----- -0.369 RESID 74 (K): -1.013 ----- -0.128 0.436 ----- 0.069 RESID 75 (I): -5.350 0.448 -1.225 -2.390 ----- -0.278 RESID 76 (Q): -2.668 ----- -1.817 -0.946 ----- 0.341 RESID 77 (I): -11.645 ----- ----- 1.359 ----- 0.192 RESID 78 (P): ----- ----- -0.076 ----- ----- ----- RESID 79 (A): 2.566 -0.777 -1.294 0.246 -1.314 0.323 RESID 80 (G): -2.040 ----- -0.078 -1.060 ----- -0.222 RESID 81 (K): -3.088 ----- -1.115 -1.539 ----- -0.152 RESID 82 (K): -1.137 -0.062 -1.332 -0.817 -1.286 -0.035 RESID 83 (I): 3.136 -0.076 -2.063 1.926 -0.940 0.046 RESID 84 (K): 0.082 0.094 -0.756 -1.700 -0.312 0.207 RESID 85 (L): -1.043 -0.185 -0.388 -1.470 0.074 0.242 RESID 86 (T): 4.665 -0.021 1.336 0.121 -2.159 -0.220 RESID 87 (V): ----- ----- -0.540 1.159 ----- ----- RESID 88 (S): 4.394 -0.135 ----- -0.294 ----- 0.400 RESID 89 (K): ----- ----- -1.675 ----- ----- ----- RESID 90 (I): -2.354 -0.149 1.391 -0.468 -1.665 0.704 RESID 91 (L): 2.114 0.095 -0.965 -1.543 -2.359 -0.481 RESID 92 (T): -1.231 -0.932 0.880 1.231 -2.552 -0.019 RESID 93 (D): -1.806 -0.262 2.165 2.220 -0.952 0.529 RESID 94 (A): 1.524 0.275 4.518 1.040 0.033 -0.540 RESID 95 (V): 3.449 -0.759 0.665 5.001 -2.454 0.797 RESID 96 (D): -3.004 0.241 -1.876 -1.914 -0.755 -0.346 RESID 97 (S): -1.493 0.007 ----- -1.765 -0.874 0.048 RESID 98 (H): 3.805 -0.638 -0.294 1.866 -0.809 -0.758 DATA CS_STAT_INFO N RMS: 4.031 ppm Count: 91 Average Difference: 0.005 +/- 4.053 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 66 Average Difference: 0.056 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.496 ppm Count: 90 Average Difference: 0.405 +/- 1.448 ppm DATA CS_STAT_INFO CA RMS: 1.470 ppm Count: 93 Average Difference: 0.223 +/- 1.461 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 65 Average Difference: 0.974 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 91 Average Difference: -0.115 +/- 0.574 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 127.741 -2.051 RESID 2 (A): C 176.530 176.530 175.910 0.620 RESID 2 (A): CA 51.730 51.730 52.157 -0.428 RESID 2 (A): H 8.250 8.250 8.813 -0.563 RESID 3 (K): N 121.040 121.040 120.613 0.427 RESID 3 (K): C 175.520 175.520 174.746 0.774 RESID 3 (K): CA 55.230 55.230 56.104 -0.874 RESID 3 (K): H 8.210 8.210 8.509 -0.299 RESID 4 (I): N 122.490 122.490 121.135 1.355 RESID 4 (I): HA 4.180 4.180 4.186 -0.006 RESID 4 (I): C 174.950 174.950 174.781 0.169 RESID 4 (I): CA 59.870 59.870 60.901 -1.031 RESID 4 (I): H 8.170 8.170 8.078 0.092 RESID 5 (K): N 126.600 126.600 127.028 -0.428 RESID 5 (K): C 174.330 174.330 175.322 -0.992 RESID 5 (K): CA 55.060 55.060 56.040 -0.980 RESID 5 (K): H 8.320 8.320 8.446 -0.126 RESID 6 (S): N 118.400 118.400 121.160 -2.760 RESID 6 (S): C 174.220 174.220 174.711 -0.491 RESID 6 (S): CA 56.300 56.300 57.646 -1.346 RESID 6 (S): H 8.200 8.200 8.642 -0.442 RESID 7 (L): N 125.400 125.400 122.845 2.555 RESID 7 (L): C 177.730 177.730 176.201 1.529 RESID 7 (L): CA 54.950 54.950 54.885 0.065 RESID 7 (L): CB 42.000 42.000 42.430 -0.430 RESID 7 (L): H 9.050 9.050 8.439 0.611 RESID 8 (S): N 124.870 124.870 114.796 10.074 RESID 8 (S): HA 4.510 4.510 4.640 -0.130 RESID 8 (S): C 173.810 173.810 175.605 -1.795 RESID 8 (S): CA 56.740 56.740 57.187 -0.447 RESID 8 (S): CB 64.390 64.390 64.888 -0.498 RESID 8 (S): H 9.140 9.140 8.182 0.958 RESID 9 (A): N 124.340 124.340 125.188 -0.848 RESID 9 (A): HA 4.400 4.400 4.127 0.273 RESID 9 (A): C 178.940 178.940 178.417 0.523 RESID 9 (A): CA 54.940 54.940 54.467 0.473 RESID 9 (A): H 8.710 8.710 8.541 0.169 RESID 10 (A): N 117.990 117.990 118.642 -0.652 RESID 10 (A): C 180.600 180.600 179.470 1.130 RESID 10 (A): CA 54.380 54.380 53.701 0.679 RESID 10 (A): CB 17.240 17.240 18.766 -1.526 RESID 10 (A): H 8.380 8.380 8.090 0.290 RESID 11 (E): N 118.900 118.900 120.287 -1.387 RESID 11 (E): HA 4.040 4.040 4.123 -0.083 RESID 11 (E): C 177.770 177.770 178.371 -0.601 RESID 11 (E): CA 58.210 58.210 58.510 -0.300 RESID 11 (E): CB 29.310 29.310 29.534 -0.224 RESID 11 (E): H 7.780 7.780 8.075 -0.295 RESID 12 (Y): N 125.590 125.590 120.523 5.067 RESID 12 (Y): C 179.280 179.280 177.531 1.749 RESID 12 (Y): CA 59.690 59.690 60.785 -1.095 RESID 12 (Y): CB 37.530 37.530 38.237 -0.707 RESID 12 (Y): H 8.800 8.800 8.399 0.401 RESID 13 (L): N 118.240 118.240 117.109 1.131 RESID 13 (L): HA 4.130 4.130 3.719 0.411 RESID 13 (L): C 177.790 177.790 177.972 -0.182 RESID 13 (L): CA 58.180 58.180 56.477 1.703 RESID 13 (L): CB 41.290 41.290 41.551 -0.261 RESID 13 (L): H 8.770 8.770 7.717 1.053 RESID 14 (K): N 118.870 118.870 117.881 0.989 RESID 14 (K): HA 3.980 3.980 4.009 -0.029 RESID 14 (K): C 177.090 177.090 177.968 -0.878 RESID 14 (K): CA 58.610 58.610 58.755 -0.145 RESID 14 (K): CB 31.220 31.220 32.376 -1.156 RESID 14 (K): H 7.790 7.790 7.526 0.264 RESID 15 (E): N 119.560 119.560 118.917 0.643 RESID 15 (E): HA 4.050 4.050 4.090 -0.040 RESID 15 (E): C 179.660 179.660 178.465 1.195 RESID 15 (E): CA 59.260 59.260 58.533 0.727 RESID 15 (E): CB 28.010 28.010 29.745 -1.735 RESID 15 (E): H 8.330 8.330 7.632 0.698 RESID 16 (M): N 116.760 116.760 118.232 -1.472 RESID 16 (M): HA 4.420 4.420 4.246 0.174 RESID 16 (M): C 178.960 178.960 177.311 1.649 RESID 16 (M): CA 58.200 58.200 56.190 2.010 RESID 16 (M): CB 34.370 34.370 31.881 2.489 RESID 16 (M): H 7.940 7.940 7.301 0.639 RESID 17 (A): N 128.000 128.000 122.422 5.578 RESID 17 (A): HA 4.210 4.210 4.012 0.198 RESID 17 (A): C 179.620 179.620 178.384 1.236 RESID 17 (A): CA 54.760 54.760 54.446 0.314 RESID 17 (A): CB 17.750 17.750 18.137 -0.387 RESID 17 (A): H 8.820 8.820 7.791 1.029 RESID 18 (D): N 119.660 119.660 117.200 2.460 RESID 18 (D): HA 4.420 4.420 4.506 -0.086 RESID 18 (D): C 177.750 177.750 177.858 -0.108 RESID 18 (D): CA 55.790 55.790 55.644 0.146 RESID 18 (D): CB 38.980 38.980 41.172 -2.192 RESID 18 (D): H 8.770 8.770 7.855 0.915 RESID 19 (E): N 117.150 117.150 117.092 0.058 RESID 19 (E): HA 4.190 4.190 4.422 -0.232 RESID 19 (E): C 177.540 177.540 176.868 0.672 RESID 19 (E): CA 57.750 57.750 56.724 1.026 RESID 19 (E): CB 29.360 29.360 30.755 -1.395 RESID 19 (E): H 7.620 7.620 7.833 -0.213 RESID 20 (T): N 105.730 105.730 112.479 -6.749 RESID 20 (T): HA 4.120 4.120 4.618 -0.498 RESID 20 (T): C 174.800 174.800 173.505 1.295 RESID 20 (T): CA 62.200 62.200 60.596 1.604 RESID 20 (T): CB 70.870 70.870 70.756 0.114 RESID 20 (T): H 7.900 7.900 8.068 -0.168 RESID 21 (N): N 116.950 116.950 119.426 -2.476 RESID 21 (N): HA 4.390 4.390 4.783 -0.393 RESID 21 (N): C 173.060 173.060 175.479 -2.419 RESID 21 (N): CA 54.210 54.210 53.946 0.264 RESID 21 (N): CB 36.870 36.870 38.718 -1.848 RESID 21 (N): H 8.460 8.460 8.840 -0.380 RESID 22 (I): N 121.830 121.830 114.694 7.136 RESID 22 (I): HA 4.140 4.140 4.523 -0.383 RESID 22 (I): C 174.780 174.780 175.053 -0.273 RESID 22 (I): CA 59.100 59.100 61.194 -2.094 RESID 22 (I): CB 37.060 37.060 38.325 -1.265 RESID 22 (I): H 7.680 7.680 7.737 -0.057 RESID 23 (K): N 124.750 124.750 119.970 4.780 RESID 23 (K): HA 4.140 4.140 4.551 -0.411 RESID 23 (K): C 178.550 178.550 174.335 4.215 RESID 23 (K): CA 55.940 55.940 55.477 0.462 RESID 23 (K): CB 31.670 31.670 34.880 -3.210 RESID 23 (K): H 8.510 8.510 7.320 1.190 RESID 24 (V): N 122.570 122.570 119.610 2.960 RESID 24 (V): C 176.350 176.350 176.659 -0.309 RESID 24 (V): CA 66.090 66.090 63.620 2.470 RESID 24 (V): CB 30.640 30.640 33.876 -3.236 RESID 24 (V): H 8.800 8.800 8.632 0.168 RESID 25 (Q): N 117.730 117.730 119.872 -2.142 RESID 25 (Q): C 177.420 177.420 177.573 -0.153 RESID 25 (Q): CA 58.500 58.500 58.920 -0.421 RESID 25 (Q): CB 26.800 26.800 28.689 -1.889 RESID 25 (Q): H 8.950 8.950 8.545 0.405 RESID 26 (D): N 120.360 120.360 120.004 0.356 RESID 26 (D): HA 4.610 4.610 4.519 0.091 RESID 26 (D): C 177.320 177.320 177.533 -0.213 RESID 26 (D): CA 55.980 55.980 56.922 -0.942 RESID 26 (D): CB 39.240 39.240 39.989 -0.749 RESID 26 (D): H 7.100 7.100 8.831 -1.731 RESID 27 (I): N 120.730 120.730 119.392 1.338 RESID 27 (I): C 177.470 177.470 177.268 0.202 RESID 27 (I): CA 65.110 65.110 64.292 0.818 RESID 27 (I): CB 35.840 35.840 38.055 -2.215 RESID 27 (I): H 7.950 7.950 7.226 0.724 RESID 28 (R): N 118.340 118.340 118.140 0.200 RESID 28 (R): C 178.150 178.150 178.221 -0.071 RESID 28 (R): CA 59.040 59.040 58.912 0.128 RESID 28 (R): CB 28.910 28.910 30.382 -1.472 RESID 28 (R): H 8.640 8.640 7.566 1.074 RESID 29 (L): N 119.800 119.800 120.610 -0.810 RESID 29 (L): HA 4.050 4.050 4.082 -0.032 RESID 29 (L): C 178.970 178.970 178.780 0.190 RESID 29 (L): CA 57.150 57.150 58.372 -1.222 RESID 29 (L): CB 40.840 40.840 41.288 -0.448 RESID 29 (L): H 7.340 7.340 7.681 -0.341 RESID 30 (V): N 120.200 120.200 119.351 0.849 RESID 30 (V): HA 3.410 3.410 3.791 -0.381 RESID 30 (V): C 176.580 176.580 179.086 -2.506 RESID 30 (V): CA 66.490 66.490 65.659 0.830 RESID 30 (V): CB 30.390 30.390 31.145 -0.755 RESID 30 (V): H 7.930 7.930 7.396 0.534 RESID 31 (V): N 119.110 119.110 119.893 -0.783 RESID 31 (V): HA 3.210 3.210 3.673 -0.463 RESID 31 (V): C 177.750 177.750 177.647 0.103 RESID 31 (V): CA 66.040 66.040 65.923 0.117 RESID 31 (V): CB 29.870 29.870 31.039 -1.169 RESID 31 (V): H 8.520 8.520 8.155 0.365 RESID 32 (T): N 118.400 118.400 114.287 4.113 RESID 32 (T): C 175.680 175.680 176.563 -0.883 RESID 32 (T): CA 66.440 66.440 65.980 0.460 RESID 32 (T): CB 67.470 67.470 69.211 -1.741 RESID 32 (T): H 8.220 8.220 8.176 0.044 RESID 33 (S): N 118.470 118.470 119.200 -0.730 RESID 33 (S): HA 4.330 4.330 4.121 0.209 RESID 33 (S): C 175.560 175.560 176.632 -1.072 RESID 33 (S): CA 60.860 60.860 61.725 -0.865 RESID 33 (S): CB 62.720 62.720 62.449 0.271 RESID 33 (S): H 7.820 7.820 7.803 0.017 RESID 34 (L): N 120.790 120.790 121.974 -1.184 RESID 34 (L): C 180.120 180.120 178.931 1.189 RESID 34 (L): CA 58.680 58.680 57.896 0.784 RESID 34 (L): CB 41.870 41.870 41.561 0.309 RESID 34 (L): H 8.940 8.940 7.877 1.063 RESID 35 (Q): N 117.680 117.680 116.827 0.853 RESID 35 (Q): HA 3.800 3.800 4.383 -0.583 RESID 35 (Q): C 176.160 176.160 177.663 -1.503 RESID 35 (Q): CA 58.910 58.910 56.786 2.124 RESID 35 (Q): CB 29.040 29.040 29.193 -0.153 RESID 35 (Q): H 7.670 7.670 7.747 -0.077 RESID 36 (K): N 124.070 124.070 121.801 2.269 RESID 36 (K): HA 4.000 4.000 4.025 -0.025 RESID 36 (K): C 178.720 178.720 179.052 -0.332 RESID 36 (K): CA 59.100 59.100 59.923 -0.823 RESID 36 (K): CB 31.480 31.480 32.662 -1.182 RESID 36 (K): H 8.100 8.100 8.336 -0.236 RESID 37 (V): N 120.470 120.470 117.731 2.739 RESID 37 (V): HA 3.420 3.420 3.953 -0.533 RESID 37 (V): C 176.250 176.250 176.585 -0.335 RESID 37 (V): CA 65.610 65.610 63.408 2.202 RESID 37 (V): H 8.560 8.560 7.777 0.783 RESID 38 (L): N 119.990 119.990 120.848 -0.858 RESID 38 (L): C 176.920 176.920 177.653 -0.733 RESID 38 (L): CA 57.720 57.720 57.027 0.693 RESID 38 (L): CB 41.040 41.040 41.870 -0.830 RESID 38 (L): H 7.120 7.120 7.308 -0.188 RESID 39 (A): N 117.870 117.870 121.113 -3.243 RESID 39 (A): HA 3.780 3.780 4.008 -0.228 RESID 39 (A): C 177.770 177.770 179.100 -1.330 RESID 39 (A): CA 53.910 53.910 54.739 -0.829 RESID 39 (A): CB 17.370 17.370 18.338 -0.968 RESID 39 (A): H 7.540 7.540 7.880 -0.340 RESID 40 (K): N 117.340 117.340 118.855 -1.515 RESID 40 (K): HA 3.220 3.220 3.932 -0.712 RESID 40 (K): C 179.390 179.390 178.433 0.957 RESID 40 (K): CA 58.170 58.170 60.029 -1.859 RESID 40 (K): CB 29.750 29.750 32.372 -2.622 RESID 40 (K): H 7.760 7.760 7.639 0.121 RESID 41 (E): N 119.510 119.510 119.292 0.218 RESID 41 (E): HA 3.900 3.900 4.085 -0.185 RESID 41 (E): C 179.390 179.390 179.340 0.050 RESID 41 (E): CA 57.850 57.850 59.059 -1.209 RESID 41 (E): CB 28.720 28.720 29.158 -0.438 RESID 41 (E): H 8.810 8.810 7.995 0.815 RESID 42 (L): N 120.430 120.430 120.045 0.385 RESID 42 (L): HA 3.670 3.670 4.155 -0.485 RESID 42 (L): C 176.370 176.370 179.587 -3.217 RESID 42 (L): CA 57.650 57.650 57.589 0.062 RESID 42 (L): CB 41.040 41.040 41.934 -0.894 RESID 42 (L): H 8.200 8.200 7.680 0.520 RESID 43 (A): N 117.000 117.000 120.990 -3.990 RESID 43 (A): HA 4.030 4.030 4.229 -0.200 RESID 43 (A): C 177.510 177.510 178.056 -0.546 RESID 43 (A): CA 53.130 53.130 54.614 -1.484 RESID 43 (A): CB 19.230 19.230 18.555 0.675 RESID 43 (A): H 7.850 7.850 8.227 -0.377 RESID 44 (T): N 107.520 107.520 108.818 -1.298 RESID 44 (T): HA 4.370 4.370 4.441 -0.071 RESID 44 (T): C 174.160 174.160 174.696 -0.536 RESID 44 (T): CA 61.030 61.030 60.918 0.112 RESID 44 (T): CB 69.200 69.200 69.775 -0.575 RESID 44 (T): H 7.570 7.570 7.460 0.110 RESID 45 (T): N 120.020 120.020 116.867 3.153 RESID 45 (T): HA 4.170 4.170 3.997 0.173 RESID 45 (T): C 175.160 175.160 173.654 1.506 RESID 45 (T): CA 63.160 63.160 62.953 0.207 RESID 45 (T): CB 68.750 68.750 67.802 0.948 RESID 45 (T): H 8.690 8.690 7.872 0.818 RESID 46 (G): N 108.110 108.110 108.116 -0.006 RESID 46 (G): C 171.890 171.890 172.854 -0.964 RESID 46 (G): CA 44.600 44.600 44.339 0.261 RESID 46 (G): H 8.300 8.300 7.642 0.658 RESID 47 (E): N 115.320 115.320 124.757 -9.437 RESID 47 (E): HA 5.330 5.330 4.435 0.895 RESID 47 (E): C 173.280 173.280 175.711 -2.431 RESID 47 (E): CA 54.060 54.060 55.483 -1.423 RESID 47 (E): CB 32.280 32.280 30.299 1.981 RESID 47 (E): H 7.210 7.210 8.483 -1.273 RESID 48 (V): N 118.460 118.460 126.385 -7.925 RESID 48 (V): HA 4.450 4.450 4.195 0.255 RESID 48 (V): C 171.500 171.500 175.078 -3.578 RESID 48 (V): CA 60.080 60.080 61.691 -1.611 RESID 48 (V): CB 32.510 32.510 32.726 -0.216 RESID 48 (V): H 8.810 8.810 8.339 0.471 RESID 49 (R): N 129.960 129.960 127.872 2.088 RESID 49 (R): HA 4.700 4.700 4.896 -0.196 RESID 49 (R): C 173.520 173.520 175.888 -2.368 RESID 49 (R): CA 54.960 54.960 55.508 -0.548 RESID 49 (R): CB 29.170 29.170 31.979 -2.808 RESID 49 (R): H 9.510 9.510 8.659 0.851 RESID 50 (L): N 129.550 129.550 128.206 1.344 RESID 50 (L): HA 4.440 4.440 4.751 -0.311 RESID 50 (L): C 171.890 171.890 175.673 -3.783 RESID 50 (L): CA 51.100 51.100 53.263 -2.163 RESID 50 (L): CB 41.740 41.740 42.550 -0.810 RESID 50 (L): H 8.960 8.960 9.209 -0.249 RESID 51 (F): N 122.720 122.720 126.635 -3.915 RESID 51 (F): HA 3.750 3.750 4.134 -0.384 RESID 51 (F): C 173.520 173.520 176.070 -2.550 RESID 51 (F): CA 59.750 59.750 59.913 -0.163 RESID 51 (F): CB 36.610 36.610 39.308 -2.698 RESID 51 (F): H 7.960 7.960 8.630 -0.670 RESID 52 (D): N 122.670 122.670 122.415 0.255 RESID 52 (D): HA 5.070 5.070 4.154 0.916 RESID 52 (D): C 175.160 175.160 174.449 0.711 RESID 52 (D): CA 53.380 53.380 54.777 -1.397 RESID 52 (D): CB 39.950 39.950 39.026 0.924 RESID 52 (D): H 8.690 8.690 8.489 0.201 RESID 53 (I): N 121.190 121.190 118.137 3.053 RESID 53 (I): HA 3.980 3.980 4.177 -0.197 RESID 53 (I): C 174.950 174.950 174.570 0.380 RESID 53 (I): CA 63.530 63.530 61.970 1.560 RESID 53 (I): CB 37.000 37.000 40.388 -3.388 RESID 53 (I): H 8.710 8.710 7.905 0.805 RESID 54 (G): N 101.400 101.400 106.919 -5.519 RESID 54 (G): C 169.840 169.840 171.780 -1.940 RESID 54 (G): CA 43.740 43.740 44.668 -0.928 RESID 54 (G): H 6.690 6.690 7.997 -1.307 RESID 55 (K): N 119.440 119.440 119.564 -0.124 RESID 55 (K): HA 4.930 4.930 5.264 -0.334 RESID 55 (K): C 174.340 174.340 174.865 -0.525 RESID 55 (K): CA 54.190 54.190 54.082 0.108 RESID 55 (K): CB 33.660 33.660 36.540 -2.880 RESID 55 (K): H 8.110 8.110 8.567 -0.457 RESID 56 (F): N 128.540 128.540 120.595 7.945 RESID 56 (F): HA 5.170 5.170 5.100 0.070 RESID 56 (F): C 174.040 174.040 174.947 -0.907 RESID 56 (F): CA 56.140 56.140 57.458 -1.318 RESID 56 (F): CB 41.100 41.100 38.744 2.356 RESID 56 (F): H 9.420 9.420 9.089 0.331 RESID 57 (K): N 120.820 120.820 124.644 -3.824 RESID 57 (K): HA 5.030 5.030 4.435 0.595 RESID 57 (K): C 173.280 173.280 175.025 -1.745 RESID 57 (K): CA 54.190 54.190 56.079 -1.889 RESID 57 (K): CB 36.420 36.420 34.441 1.979 RESID 57 (K): H 9.060 9.060 8.836 0.224 RESID 58 (L): N 125.690 125.690 126.055 -0.365 RESID 58 (L): HA 4.950 4.950 5.108 -0.158 RESID 58 (L): C 175.180 175.180 176.792 -1.612 RESID 58 (L): CA 52.890 52.890 54.075 -1.185 RESID 58 (L): CB 42.320 42.320 43.087 -0.768 RESID 58 (L): H 8.420 8.420 8.458 -0.038 RESID 59 (V): N 125.770 125.770 120.958 4.812 RESID 59 (V): HA 4.540 4.540 4.774 -0.234 RESID 59 (V): C 174.690 174.690 174.432 0.258 RESID 59 (V): CA 59.780 59.780 59.727 0.053 RESID 59 (V): CB 32.950 32.950 34.983 -2.033 RESID 59 (V): H 9.260 9.260 8.730 0.530 RESID 60 (T): N 119.180 119.180 116.749 2.431 RESID 60 (T): C 174.250 174.250 174.218 0.032 RESID 60 (T): CA 60.740 60.740 60.721 0.019 RESID 60 (T): CB 65.260 65.260 69.254 -3.994 RESID 60 (T): H 8.480 8.480 8.240 0.240 RESID 61 (T): N 117.840 117.840 120.735 -2.895 RESID 61 (T): C 173.550 173.550 174.456 -0.906 RESID 61 (T): CA 59.290 59.290 61.634 -2.344 RESID 61 (T): H 8.610 8.610 8.401 0.209 RESID 62 (K): N 122.610 122.610 126.075 -3.465 RESID 62 (K): HA 4.480 4.480 4.462 0.018 RESID 62 (K): CA 53.750 53.750 54.630 -0.880 RESID 62 (K): H 8.380 8.380 8.506 -0.126 RESID 63 (P): C 176.780 176.780 176.549 0.231 RESID 64 (R): N 116.830 116.830 119.168 -2.338 RESID 64 (R): C 177.070 177.070 174.193 2.877 RESID 64 (R): CA 57.230 57.230 55.817 1.413 RESID 64 (R): H 8.130 8.130 8.210 -0.080 RESID 65 (T): N 127.240 127.240 115.239 12.001 RESID 65 (T): C 173.780 173.780 173.478 0.302 RESID 65 (T): CA 60.680 60.680 60.841 -0.161 RESID 65 (T): H 7.370 7.370 8.362 -0.992 RESID 66 (G): N 112.840 112.840 113.864 -1.024 RESID 66 (G): C 171.630 171.630 172.347 -0.717 RESID 66 (G): CA 43.610 43.610 43.884 -0.274 RESID 66 (G): H 8.760 8.760 8.102 0.658 RESID 67 (I): N 119.560 119.560 115.672 3.888 RESID 67 (I): C 175.110 175.110 175.025 0.085 RESID 67 (I): CA 58.220 58.220 59.222 -1.002 RESID 67 (I): H 8.310 8.310 8.211 0.099 RESID 68 (N): N 127.190 127.190 120.454 6.736 RESID 68 (N): CA 49.840 49.840 51.785 -1.945 RESID 68 (N): H 8.750 8.750 8.116 0.634 RESID 70 (K): N 128.540 128.540 118.180 10.360 RESID 70 (K): HA 4.530 4.530 4.506 0.024 RESID 70 (K): CA 57.270 57.270 56.291 0.979 RESID 70 (K): H 8.870 8.870 8.499 0.371 RESID 71 (T): C 174.770 174.770 174.544 0.226 RESID 71 (T): CA 60.650 60.650 59.897 0.753 RESID 72 (K): N 116.540 116.540 118.700 -2.160 RESID 72 (K): C 174.500 174.500 176.575 -2.075 RESID 72 (K): CA 56.710 56.710 56.781 -0.071 RESID 72 (K): H 8.450 8.450 8.372 0.078 RESID 73 (Q): N 117.620 117.620 119.888 -2.268 RESID 73 (Q): HA 4.200 4.200 4.224 -0.024 RESID 73 (Q): C 174.700 174.700 175.298 -0.598 RESID 73 (Q): CA 54.250 54.250 56.154 -1.904 RESID 73 (Q): H 7.600 7.600 7.895 -0.295 RESID 74 (K): N 122.530 122.530 123.090 -0.560 RESID 74 (K): C 175.840 175.840 176.350 -0.510 RESID 74 (K): CA 55.900 55.900 56.268 -0.368 RESID 74 (K): H 8.500 8.500 8.375 0.125 RESID 75 (I): N 121.120 121.120 125.758 -4.638 RESID 75 (I): HA 4.440 4.440 4.131 0.309 RESID 75 (I): C 174.000 174.000 175.613 -1.613 RESID 75 (I): CA 58.750 58.750 61.458 -2.708 RESID 75 (I): H 8.480 8.480 8.688 -0.208 RESID 76 (Q): N 123.280 123.280 126.814 -3.534 RESID 76 (Q): C 174.000 174.000 175.485 -1.485 RESID 76 (Q): CA 54.220 54.220 55.392 -1.172 RESID 76 (Q): H 8.510 8.510 8.552 -0.042 RESID 77 (I): N 115.590 115.590 125.994 -10.404 RESID 77 (I): CA 60.710 60.710 58.843 1.867 RESID 77 (I): H 8.420 8.420 8.736 -0.316 RESID 78 (P): C 176.070 176.070 175.822 0.248 RESID 79 (A): N 123.150 123.150 121.205 1.945 RESID 79 (A): HA 3.990 3.990 4.463 -0.473 RESID 79 (A): C 176.740 176.740 177.787 -1.047 RESID 79 (A): CA 51.670 51.670 51.608 0.061 RESID 79 (A): CB 18.710 18.710 19.807 -1.097 RESID 79 (A): H 8.490 8.490 8.259 0.231 RESID 80 (G): N 109.540 109.540 111.550 -2.010 RESID 80 (G): C 172.350 172.350 172.592 -0.242 RESID 80 (G): CA 43.650 43.650 44.491 -0.841 RESID 80 (G): H 7.960 7.960 8.412 -0.452 RESID 81 (K): N 120.310 120.310 123.030 -2.720 RESID 81 (K): C 174.920 174.920 176.095 -1.175 RESID 81 (K): CA 54.330 54.330 55.765 -1.435 RESID 81 (K): H 8.330 8.330 8.536 -0.206 RESID 82 (K): N 121.710 121.710 124.416 -2.706 RESID 82 (K): HA 4.670 4.670 4.705 -0.035 RESID 82 (K): C 173.360 173.360 174.717 -1.357 RESID 82 (K): CA 53.910 53.910 54.863 -0.953 RESID 82 (K): CB 35.200 35.200 35.984 -0.784 RESID 82 (K): H 8.970 8.970 8.286 0.684 RESID 83 (I): N 123.310 123.310 120.596 2.714 RESID 83 (I): HA 4.700 4.700 5.002 -0.302 RESID 83 (I): C 173.820 173.820 175.619 -1.799 RESID 83 (I): CA 60.200 60.200 58.480 1.720 RESID 83 (I): CB 37.960 37.960 39.830 -1.870 RESID 83 (I): H 8.470 8.470 8.334 0.136 RESID 84 (K): N 127.190 127.190 124.651 2.539 RESID 84 (K): HA 4.700 4.700 4.633 0.067 RESID 84 (K): C 173.770 173.770 174.324 -0.554 RESID 84 (K): CA 53.260 53.260 54.626 -1.366 RESID 84 (K): CB 35.070 35.070 36.411 -1.341 RESID 84 (K): H 9.160 9.160 9.034 0.126 RESID 85 (L): N 125.120 125.120 127.938 -2.818 RESID 85 (L): HA 4.690 4.690 4.595 0.095 RESID 85 (L): C 175.520 175.520 176.180 -0.660 RESID 85 (L): CA 52.080 52.080 54.308 -2.228 RESID 85 (L): CB 43.670 43.670 42.767 0.903 RESID 85 (L): H 8.620 8.620 8.501 0.119 RESID 86 (T): N 124.610 124.610 121.294 3.316 RESID 86 (T): HA 4.550 4.550 4.670 -0.120 RESID 86 (T): C 174.770 174.770 174.519 0.251 RESID 86 (T): CA 60.440 60.440 60.352 0.088 RESID 86 (T): CB 68.040 68.040 69.210 -1.169 RESID 86 (T): H 8.770 8.770 9.102 -0.332 RESID 87 (V): C 174.810 174.810 175.927 -1.117 RESID 87 (V): CA 63.170 63.170 61.885 1.285 RESID 88 (S): N 122.640 122.640 113.898 8.742 RESID 88 (S): HA 4.470 4.470 4.759 -0.289 RESID 88 (S): CA 56.790 56.790 56.718 0.072 RESID 88 (S): H 8.330 8.330 7.971 0.359 RESID 89 (K): C 176.560 176.560 177.558 -0.998 RESID 90 (I): N 117.640 117.640 118.859 -1.219 RESID 90 (I): HA 3.700 3.700 3.875 -0.175 RESID 90 (I): C 178.250 178.250 176.632 1.618 RESID 90 (I): CA 63.200 63.200 62.980 0.220 RESID 90 (I): CB 36.230 36.230 38.168 -1.938 RESID 90 (I): H 7.930 7.930 7.647 0.283 RESID 91 (L): N 121.350 121.350 118.714 2.636 RESID 91 (L): HA 4.210 4.210 4.674 -0.464 RESID 91 (L): C 177.410 177.410 176.493 0.917 RESID 91 (L): CA 56.750 56.750 56.961 -0.211 RESID 91 (L): CB 39.561 39.561 45.199 -5.638 RESID 91 (L): H 7.380 7.380 7.788 -0.408 RESID 92 (T): N 113.940 113.940 116.620 -2.680 RESID 92 (T): HA 3.670 3.670 4.727 -1.057 RESID 92 (T): C 176.170 176.170 173.249 2.921 RESID 92 (T): CA 66.150 66.150 62.419 3.731 RESID 92 (T): CB 66.950 66.950 68.230 -1.280 RESID 92 (T): H 7.780 7.780 8.227 -0.447 RESID 93 (D): N 121.580 121.580 121.739 -0.159 RESID 93 (D): HA 4.360 4.360 4.665 -0.305 RESID 93 (D): C 178.020 178.020 175.628 2.392 RESID 93 (D): CA 56.140 56.140 54.047 2.094 RESID 93 (D): CB 38.730 38.730 42.608 -3.878 RESID 93 (D): H 8.790 8.790 7.718 1.071 RESID 94 (A): N 124.610 124.610 124.895 -0.285 RESID 94 (A): HA 4.130 4.130 3.763 0.367 RESID 94 (A): C 180.080 180.080 175.703 4.377 RESID 94 (A): CA 54.120 54.120 53.664 0.456 RESID 94 (A): CB 17.110 17.110 17.711 -0.601 RESID 94 (A): H 8.050 8.050 8.414 -0.364 RESID 95 (V): N 119.040 119.040 115.084 3.956 RESID 95 (V): HA 3.650 3.650 4.402 -0.752 RESID 95 (V): C 177.260 177.260 174.872 2.388 RESID 95 (V): CA 65.350 65.350 60.908 4.442 RESID 95 (V): CB 30.640 30.640 33.035 -2.394 RESID 95 (V): H 8.110 8.110 7.232 0.878 RESID 96 (D): N 119.550 119.550 121.822 -2.272 RESID 96 (D): HA 4.460 4.460 4.438 0.022 RESID 96 (D): C 176.710 176.710 175.572 1.138 RESID 96 (D): CA 55.790 55.790 56.743 -0.953 RESID 96 (D): CB 40.140 40.140 40.343 -0.203 RESID 96 (D): H 7.970 7.970 8.835 -0.865 RESID 97 (S): N 112.600 112.600 114.702 -2.102 RESID 97 (S): HA 4.420 4.420 4.622 -0.202 RESID 97 (S): CA 58.290 58.290 58.637 -0.347 RESID 97 (S): CB 62.720 62.720 64.846 -2.126 RESID 97 (S): H 7.870 7.870 8.038 -0.168 RESID 98 (H): N 122.580 122.580 119.935 2.645 RESID 98 (H): HA 4.090 4.090 4.704 -0.614 RESID 98 (H): C 173.400 173.400 172.684 0.716 RESID 98 (H): CA 57.400 57.400 56.539 0.861 RESID 98 (H): CB 29.810 29.810 30.159 -0.349 RESID 98 (H): H 7.340 7.340 7.581 -0.241 N HA C CA CB H RESID 3 (K): 0.427 ----- 0.774 -0.874 ----- -0.299 RESID 4 (I): 1.355 -0.006 0.169 -1.031 ----- 0.092 RESID 5 (K): -0.428 ----- -0.992 -0.980 ----- -0.126 RESID 6 (S): -2.760 ----- -0.491 -1.346 ----- -0.442 RESID 7 (L): 2.555 ----- 1.529 0.065 -0.430 0.611 RESID 8 (S): 10.074 -0.130 -1.795 -0.447 -0.498 0.958 RESID 9 (A): -0.848 0.273 0.523 0.473 ----- 0.169 RESID 10 (A): -0.652 ----- 1.130 0.679 -1.526 0.290 RESID 11 (E): -1.387 -0.083 -0.601 -0.300 -0.224 -0.295 RESID 12 (Y): 5.067 ----- 1.749 -1.095 -0.707 0.401 RESID 13 (L): 1.131 0.411 -0.182 1.703 -0.261 1.053 RESID 14 (K): 0.989 -0.029 -0.878 -0.145 -1.156 0.264 RESID 15 (E): 0.643 -0.040 1.195 0.727 -1.735 0.698 RESID 16 (M): -1.472 0.174 1.649 2.010 2.489 0.639 RESID 17 (A): 5.578 0.198 1.236 0.314 -0.387 1.029 RESID 18 (D): 2.460 -0.086 -0.108 0.146 -2.192 0.915 RESID 19 (E): 0.058 -0.232 0.672 1.026 -1.395 -0.213 RESID 20 (T): -6.749 -0.498 1.295 1.604 0.114 -0.168 RESID 21 (N): -2.476 -0.393 -2.419 0.264 -1.848 -0.380 RESID 22 (I): 7.136 -0.383 -0.273 -2.094 -1.265 -0.057 RESID 23 (K): 4.780 -0.411 4.215 0.462 -3.210 1.190 RESID 24 (V): 2.960 ----- -0.309 2.470 -3.236 0.168 RESID 25 (Q): -2.142 ----- -0.153 -0.421 -1.889 0.405 RESID 26 (D): 0.356 0.091 -0.213 -0.942 -0.749 -1.731 RESID 27 (I): 1.338 ----- 0.202 0.818 -2.215 0.724 RESID 28 (R): 0.200 ----- -0.071 0.128 -1.472 1.074 RESID 29 (L): -0.810 -0.032 0.190 -1.222 -0.448 -0.341 RESID 30 (V): 0.849 -0.381 -2.506 0.830 -0.755 0.534 RESID 31 (V): -0.783 -0.463 0.103 0.117 -1.169 0.365 RESID 32 (T): 4.113 ----- -0.883 0.460 -1.741 0.044 RESID 33 (S): -0.730 0.209 -1.072 -0.865 0.271 0.017 RESID 34 (L): -1.184 ----- 1.189 0.784 0.309 1.063 RESID 35 (Q): 0.853 -0.583 -1.503 2.124 -0.153 -0.077 RESID 36 (K): 2.269 -0.025 -0.332 -0.823 -1.182 -0.236 RESID 37 (V): 2.739 -0.533 -0.335 2.202 ----- 0.783 RESID 38 (L): -0.858 ----- -0.733 0.693 -0.830 -0.188 RESID 39 (A): -3.243 -0.228 -1.330 -0.829 -0.968 -0.340 RESID 40 (K): -1.515 -0.712 0.957 -1.859 -2.622 0.121 RESID 41 (E): 0.218 -0.185 0.050 -1.209 -0.438 0.815 RESID 42 (L): 0.385 -0.485 -3.217 0.062 -0.894 0.520 RESID 43 (A): -3.990 -0.200 -0.546 -1.484 0.675 -0.377 RESID 44 (T): -1.298 -0.071 -0.536 0.112 -0.575 0.110 RESID 45 (T): 3.153 0.173 1.506 0.207 0.948 0.818 RESID 46 (G): -0.006 ----- -0.964 0.261 ----- 0.658 RESID 47 (E): -9.437 0.895 -2.431 -1.423 1.981 -1.273 RESID 48 (V): -7.925 0.255 -3.578 -1.611 -0.216 0.471 RESID 49 (R): 2.088 -0.196 -2.368 -0.548 -2.808 0.851 RESID 50 (L): 1.344 -0.311 -3.783 -2.163 -0.810 -0.249 RESID 51 (F): -3.915 -0.384 -2.550 -0.163 -2.698 -0.670 RESID 52 (D): 0.255 0.916 0.711 -1.397 0.924 0.201 RESID 53 (I): 3.053 -0.197 0.380 1.560 -3.388 0.805 RESID 54 (G): -5.519 ----- -1.940 -0.928 ----- -1.307 RESID 55 (K): -0.124 -0.334 -0.525 0.108 -2.880 -0.457 RESID 56 (F): 7.945 0.070 -0.907 -1.318 2.356 0.331 RESID 57 (K): -3.824 0.595 -1.745 -1.889 1.979 0.224 RESID 58 (L): -0.365 -0.158 -1.612 -1.185 -0.768 -0.038 RESID 59 (V): 4.812 -0.234 0.258 0.053 -2.033 0.530 RESID 60 (T): 2.431 ----- 0.032 0.019 -3.994 0.240 RESID 61 (T): -2.895 ----- -0.906 -2.344 ----- 0.209 RESID 62 (K): -3.465 0.018 ----- -0.880 ----- -0.126 RESID 63 (P): ----- ----- 0.231 ----- ----- ----- RESID 64 (R): -2.338 ----- 2.877 1.413 ----- -0.080 RESID 65 (T): 12.001 ----- 0.302 -0.161 ----- -0.992 RESID 66 (G): -1.024 ----- -0.717 -0.274 ----- 0.658 RESID 67 (I): 3.888 ----- 0.085 -1.002 ----- 0.099 RESID 68 (N): 6.736 ----- ----- -1.945 ----- 0.634 RESID 70 (K): 10.360 0.024 ----- 0.979 ----- 0.371 RESID 71 (T): ----- ----- 0.226 0.753 ----- ----- RESID 72 (K): -2.160 ----- -2.075 -0.071 ----- 0.078 RESID 73 (Q): -2.268 -0.024 -0.598 -1.904 ----- -0.295 RESID 74 (K): -0.560 ----- -0.510 -0.368 ----- 0.125 RESID 75 (I): -4.638 0.309 -1.613 -2.708 ----- -0.208 RESID 76 (Q): -3.534 ----- -1.485 -1.172 ----- -0.042 RESID 77 (I): -10.404 ----- ----- 1.867 ----- -0.316 RESID 78 (P): ----- ----- 0.248 ----- ----- ----- RESID 79 (A): 1.945 -0.473 -1.047 0.061 -1.097 0.231 RESID 80 (G): -2.010 ----- -0.242 -0.841 ----- -0.452 RESID 81 (K): -2.720 ----- -1.175 -1.435 ----- -0.206 RESID 82 (K): -2.706 -0.035 -1.357 -0.953 -0.784 0.684 RESID 83 (I): 2.714 -0.302 -1.799 1.720 -1.870 0.136 RESID 84 (K): 2.539 0.067 -0.554 -1.366 -1.341 0.126 RESID 85 (L): -2.818 0.095 -0.660 -2.228 0.903 0.119 RESID 86 (T): 3.316 -0.120 0.251 0.088 -1.169 -0.332 RESID 87 (V): ----- ----- -1.117 1.285 ----- ----- RESID 88 (S): 8.742 -0.289 ----- 0.072 ----- 0.359 RESID 89 (K): ----- ----- -0.998 ----- ----- ----- RESID 90 (I): -1.219 -0.175 1.618 0.220 -1.938 0.283 RESID 91 (L): 2.636 -0.464 0.917 -0.211 -5.638 -0.408 RESID 92 (T): -2.680 -1.057 2.921 3.731 -1.280 -0.447 RESID 93 (D): -0.159 -0.305 2.392 2.094 -3.878 1.071 RESID 94 (A): -0.285 0.367 4.377 0.456 -0.601 -0.364 RESID 95 (V): 3.956 -0.752 2.388 4.442 -2.394 0.878 RESID 96 (D): -2.272 0.022 1.138 -0.953 -0.203 -0.865 RESID 97 (S): -2.102 -0.202 ----- -0.347 -2.126 -0.168 RESID 98 (H): 2.645 -0.614 0.716 0.861 -0.349 -0.241 DATA CS_STAT_INFO N RMS: 3.922 ppm Count: 91 Average Difference: -0.289 +/- 3.933 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 66 Average Difference: 0.085 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.512 ppm Count: 90 Average Difference: 0.197 +/- 1.508 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 93 Average Difference: 0.104 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 1.834 ppm Count: 65 Average Difference: 1.069 +/- 1.502 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 91 Average Difference: -0.119 +/- 0.568 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 125.034 0.656 RESID 2 (A): C 176.530 176.530 176.934 -0.404 RESID 2 (A): CA 51.730 51.730 51.595 0.135 RESID 2 (A): H 8.250 8.250 8.316 -0.066 RESID 3 (K): N 121.040 121.040 123.894 -2.854 RESID 3 (K): C 175.520 175.520 175.316 0.204 RESID 3 (K): CA 55.230 55.230 56.414 -1.184 RESID 3 (K): H 8.210 8.210 8.561 -0.351 RESID 4 (I): N 122.490 122.490 126.265 -3.775 RESID 4 (I): HA 4.180 4.180 4.301 -0.121 RESID 4 (I): C 174.950 174.950 174.589 0.361 RESID 4 (I): CA 59.870 59.870 61.337 -1.467 RESID 4 (I): H 8.170 8.170 8.205 -0.035 RESID 5 (K): N 126.600 126.600 127.323 -0.723 RESID 5 (K): C 174.330 174.330 175.300 -0.970 RESID 5 (K): CA 55.060 55.060 55.672 -0.612 RESID 5 (K): H 8.320 8.320 8.342 -0.022 RESID 6 (S): N 118.400 118.400 115.577 2.823 RESID 6 (S): C 174.220 174.220 173.984 0.236 RESID 6 (S): CA 56.300 56.300 57.796 -1.496 RESID 6 (S): H 8.200 8.200 8.239 -0.039 RESID 7 (L): N 125.400 125.400 121.169 4.231 RESID 7 (L): C 177.730 177.730 176.579 1.151 RESID 7 (L): CA 54.950 54.950 54.814 0.136 RESID 7 (L): CB 42.000 42.000 42.690 -0.690 RESID 7 (L): H 9.050 9.050 8.307 0.743 RESID 8 (S): N 124.870 124.870 115.890 8.980 RESID 8 (S): HA 4.510 4.510 4.571 -0.061 RESID 8 (S): C 173.810 173.810 175.684 -1.874 RESID 8 (S): CA 56.740 56.740 57.505 -0.765 RESID 8 (S): CB 64.390 64.390 64.356 0.035 RESID 8 (S): H 9.140 9.140 8.525 0.615 RESID 9 (A): N 124.340 124.340 124.133 0.207 RESID 9 (A): HA 4.400 4.400 4.151 0.249 RESID 9 (A): C 178.940 178.940 179.094 -0.154 RESID 9 (A): CA 54.940 54.940 54.452 0.488 RESID 9 (A): H 8.710 8.710 8.581 0.129 RESID 10 (A): N 117.990 117.990 119.472 -1.482 RESID 10 (A): C 180.600 180.600 179.352 1.248 RESID 10 (A): CA 54.380 54.380 54.575 -0.195 RESID 10 (A): CB 17.240 17.240 18.372 -1.133 RESID 10 (A): H 8.380 8.380 8.503 -0.123 RESID 11 (E): N 118.900 118.900 117.427 1.473 RESID 11 (E): HA 4.040 4.040 4.179 -0.139 RESID 11 (E): C 177.770 177.770 177.946 -0.176 RESID 11 (E): CA 58.210 58.210 58.217 -0.007 RESID 11 (E): CB 29.310 29.310 29.685 -0.375 RESID 11 (E): H 7.780 7.780 8.072 -0.292 RESID 12 (Y): N 125.590 125.590 119.590 6.000 RESID 12 (Y): C 179.280 179.280 176.808 2.472 RESID 12 (Y): CA 59.690 59.690 59.752 -0.062 RESID 12 (Y): CB 37.530 37.530 39.273 -1.743 RESID 12 (Y): H 8.800 8.800 7.792 1.008 RESID 13 (L): N 118.240 118.240 119.228 -0.988 RESID 13 (L): HA 4.130 4.130 3.659 0.471 RESID 13 (L): C 177.790 177.790 178.262 -0.472 RESID 13 (L): CA 58.180 58.180 57.271 0.909 RESID 13 (L): CB 41.290 41.290 41.270 0.020 RESID 13 (L): H 8.770 8.770 7.576 1.194 RESID 14 (K): N 118.870 118.870 116.536 2.334 RESID 14 (K): HA 3.980 3.980 4.056 -0.076 RESID 14 (K): C 177.090 177.090 178.241 -1.151 RESID 14 (K): CA 58.610 58.610 58.748 -0.139 RESID 14 (K): CB 31.220 31.220 32.232 -1.012 RESID 14 (K): H 7.790 7.790 7.460 0.330 RESID 15 (E): N 119.560 119.560 118.806 0.754 RESID 15 (E): HA 4.050 4.050 4.258 -0.208 RESID 15 (E): C 179.660 179.660 177.381 2.279 RESID 15 (E): CA 59.260 59.260 57.711 1.549 RESID 15 (E): CB 28.010 28.010 30.214 -2.204 RESID 15 (E): H 8.330 8.330 7.665 0.665 RESID 16 (M): N 116.760 116.760 118.344 -1.584 RESID 16 (M): HA 4.420 4.420 4.489 -0.069 RESID 16 (M): C 178.960 178.960 176.178 2.782 RESID 16 (M): CA 58.200 58.200 54.208 3.993 RESID 16 (M): CB 34.370 34.370 32.221 2.149 RESID 16 (M): H 7.940 7.940 7.763 0.177 RESID 17 (A): N 128.000 128.000 122.779 5.221 RESID 17 (A): HA 4.210 4.210 4.060 0.150 RESID 17 (A): C 179.620 179.620 178.359 1.261 RESID 17 (A): CA 54.760 54.760 54.468 0.292 RESID 17 (A): CB 17.750 17.750 18.601 -0.851 RESID 17 (A): H 8.820 8.820 7.543 1.277 RESID 18 (D): N 119.660 119.660 115.800 3.860 RESID 18 (D): HA 4.420 4.420 4.397 0.023 RESID 18 (D): C 177.750 177.750 177.630 0.120 RESID 18 (D): CA 55.790 55.790 56.053 -0.263 RESID 18 (D): CB 38.980 38.980 40.680 -1.700 RESID 18 (D): H 8.770 8.770 8.265 0.505 RESID 19 (E): N 117.150 117.150 117.492 -0.342 RESID 19 (E): HA 4.190 4.190 4.296 -0.106 RESID 19 (E): C 177.540 177.540 176.826 0.714 RESID 19 (E): CA 57.750 57.750 56.959 0.791 RESID 19 (E): CB 29.360 29.360 30.149 -0.789 RESID 19 (E): H 7.620 7.620 7.719 -0.099 RESID 20 (T): N 105.730 105.730 111.779 -6.049 RESID 20 (T): HA 4.120 4.120 4.439 -0.319 RESID 20 (T): C 174.800 174.800 174.285 0.515 RESID 20 (T): CA 62.200 62.200 62.387 -0.187 RESID 20 (T): CB 70.870 70.870 69.135 1.734 RESID 20 (T): H 7.900 7.900 7.433 0.467 RESID 21 (N): N 116.950 116.950 124.826 -7.876 RESID 21 (N): HA 4.390 4.390 4.781 -0.391 RESID 21 (N): C 173.060 173.060 175.406 -2.346 RESID 21 (N): CA 54.210 54.210 53.951 0.259 RESID 21 (N): CB 36.870 36.870 39.184 -2.314 RESID 21 (N): H 8.460 8.460 8.519 -0.059 RESID 22 (I): N 121.830 121.830 116.875 4.955 RESID 22 (I): HA 4.140 4.140 4.367 -0.227 RESID 22 (I): C 174.780 174.780 175.425 -0.645 RESID 22 (I): CA 59.100 59.100 61.697 -2.597 RESID 22 (I): CB 37.060 37.060 39.362 -2.303 RESID 22 (I): H 7.680 7.680 8.185 -0.505 RESID 23 (K): N 124.750 124.750 121.068 3.682 RESID 23 (K): HA 4.140 4.140 4.633 -0.493 RESID 23 (K): C 178.550 178.550 174.736 3.814 RESID 23 (K): CA 55.940 55.940 55.381 0.559 RESID 23 (K): CB 31.670 31.670 35.574 -3.904 RESID 23 (K): H 8.510 8.510 7.458 1.052 RESID 24 (V): N 122.570 122.570 121.332 1.238 RESID 24 (V): C 176.350 176.350 175.593 0.757 RESID 24 (V): CA 66.090 66.090 64.077 2.013 RESID 24 (V): CB 30.640 30.640 33.148 -2.508 RESID 24 (V): H 8.800 8.800 8.665 0.135 RESID 25 (Q): N 117.730 117.730 119.962 -2.232 RESID 25 (Q): C 177.420 177.420 177.677 -0.257 RESID 25 (Q): CA 58.500 58.500 58.373 0.127 RESID 25 (Q): CB 26.800 26.800 28.416 -1.616 RESID 25 (Q): H 8.950 8.950 8.276 0.674 RESID 26 (D): N 120.360 120.360 119.702 0.658 RESID 26 (D): HA 4.610 4.610 4.572 0.038 RESID 26 (D): C 177.320 177.320 177.972 -0.652 RESID 26 (D): CA 55.980 55.980 56.560 -0.580 RESID 26 (D): CB 39.240 39.240 40.543 -1.303 RESID 26 (D): H 7.100 7.100 8.637 -1.537 RESID 27 (I): N 120.730 120.730 119.681 1.049 RESID 27 (I): C 177.470 177.470 177.454 0.016 RESID 27 (I): CA 65.110 65.110 63.606 1.504 RESID 27 (I): CB 35.840 35.840 37.630 -1.790 RESID 27 (I): H 7.950 7.950 8.011 -0.061 RESID 28 (R): N 118.340 118.340 119.457 -1.117 RESID 28 (R): C 178.150 178.150 178.454 -0.304 RESID 28 (R): CA 59.040 59.040 59.836 -0.796 RESID 28 (R): CB 28.910 28.910 29.983 -1.073 RESID 28 (R): H 8.640 8.640 7.649 0.991 RESID 29 (L): N 119.800 119.800 119.155 0.645 RESID 29 (L): HA 4.050 4.050 4.208 -0.158 RESID 29 (L): C 178.970 178.970 178.767 0.203 RESID 29 (L): CA 57.150 57.150 57.437 -0.287 RESID 29 (L): CB 40.840 40.840 41.964 -1.124 RESID 29 (L): H 7.340 7.340 7.604 -0.264 RESID 30 (V): N 120.200 120.200 121.390 -1.190 RESID 30 (V): HA 3.410 3.410 3.673 -0.263 RESID 30 (V): C 176.580 176.580 178.518 -1.938 RESID 30 (V): CA 66.490 66.490 66.581 -0.091 RESID 30 (V): CB 30.390 30.390 31.634 -1.244 RESID 30 (V): H 7.930 7.930 7.461 0.469 RESID 31 (V): N 119.110 119.110 119.423 -0.313 RESID 31 (V): HA 3.210 3.210 3.711 -0.501 RESID 31 (V): C 177.750 177.750 177.470 0.280 RESID 31 (V): CA 66.040 66.040 66.038 0.002 RESID 31 (V): CB 29.870 29.870 30.959 -1.089 RESID 31 (V): H 8.520 8.520 7.978 0.542 RESID 32 (T): N 118.400 118.400 114.438 3.962 RESID 32 (T): C 175.680 175.680 176.580 -0.900 RESID 32 (T): CA 66.440 66.440 65.854 0.586 RESID 32 (T): CB 67.470 67.470 68.931 -1.461 RESID 32 (T): H 8.220 8.220 7.894 0.326 RESID 33 (S): N 118.470 118.470 119.404 -0.934 RESID 33 (S): HA 4.330 4.330 4.205 0.125 RESID 33 (S): C 175.560 175.560 176.444 -0.884 RESID 33 (S): CA 60.860 60.860 61.969 -1.109 RESID 33 (S): CB 62.720 62.720 62.494 0.226 RESID 33 (S): H 7.820 7.820 8.208 -0.388 RESID 34 (L): N 120.790 120.790 121.017 -0.227 RESID 34 (L): C 180.120 180.120 178.167 1.953 RESID 34 (L): CA 58.680 58.680 57.508 1.172 RESID 34 (L): CB 41.870 41.870 41.441 0.428 RESID 34 (L): H 8.940 8.940 7.676 1.264 RESID 35 (Q): N 117.680 117.680 116.508 1.172 RESID 35 (Q): HA 3.800 3.800 4.380 -0.580 RESID 35 (Q): C 176.160 176.160 177.621 -1.461 RESID 35 (Q): CA 58.910 58.910 57.186 1.724 RESID 35 (Q): CB 29.040 29.040 29.353 -0.313 RESID 35 (Q): H 7.670 7.670 7.799 -0.129 RESID 36 (K): N 124.070 124.070 121.745 2.325 RESID 36 (K): HA 4.000 4.000 4.128 -0.128 RESID 36 (K): C 178.720 178.720 178.756 -0.036 RESID 36 (K): CA 59.100 59.100 59.624 -0.524 RESID 36 (K): CB 31.480 31.480 32.926 -1.446 RESID 36 (K): H 8.100 8.100 8.223 -0.123 RESID 37 (V): N 120.470 120.470 119.293 1.177 RESID 37 (V): HA 3.420 3.420 3.866 -0.446 RESID 37 (V): C 176.250 176.250 177.173 -0.923 RESID 37 (V): CA 65.610 65.610 64.660 0.950 RESID 37 (V): H 8.560 8.560 8.105 0.455 RESID 38 (L): N 119.990 119.990 120.704 -0.714 RESID 38 (L): C 176.920 176.920 178.387 -1.467 RESID 38 (L): CA 57.720 57.720 57.312 0.408 RESID 38 (L): CB 41.040 41.040 41.067 -0.027 RESID 38 (L): H 7.120 7.120 7.481 -0.361 RESID 39 (A): N 117.870 117.870 121.464 -3.594 RESID 39 (A): HA 3.780 3.780 3.693 0.087 RESID 39 (A): C 177.770 177.770 179.310 -1.540 RESID 39 (A): CA 53.910 53.910 55.396 -1.486 RESID 39 (A): CB 17.370 17.370 17.778 -0.408 RESID 39 (A): H 7.540 7.540 8.234 -0.694 RESID 40 (K): N 117.340 117.340 117.620 -0.280 RESID 40 (K): HA 3.220 3.220 3.880 -0.660 RESID 40 (K): C 179.390 179.390 178.797 0.593 RESID 40 (K): CA 58.170 58.170 59.771 -1.601 RESID 40 (K): CB 29.750 29.750 32.464 -2.714 RESID 40 (K): H 7.760 7.760 7.956 -0.196 RESID 41 (E): N 119.510 119.510 118.897 0.613 RESID 41 (E): HA 3.900 3.900 4.180 -0.280 RESID 41 (E): C 179.390 179.390 178.963 0.427 RESID 41 (E): CA 57.850 57.850 58.678 -0.828 RESID 41 (E): CB 28.720 28.720 29.631 -0.911 RESID 41 (E): H 8.810 8.810 7.507 1.303 RESID 42 (L): N 120.430 120.430 120.182 0.248 RESID 42 (L): HA 3.670 3.670 4.487 -0.818 RESID 42 (L): C 176.370 176.370 179.279 -2.909 RESID 42 (L): CA 57.650 57.650 56.929 0.721 RESID 42 (L): CB 41.040 41.040 42.142 -1.102 RESID 42 (L): H 8.200 8.200 7.878 0.322 RESID 43 (A): N 117.000 117.000 120.655 -3.655 RESID 43 (A): HA 4.030 4.030 4.240 -0.210 RESID 43 (A): C 177.510 177.510 177.721 -0.211 RESID 43 (A): CA 53.130 53.130 54.076 -0.946 RESID 43 (A): CB 19.230 19.230 18.515 0.715 RESID 43 (A): H 7.850 7.850 8.411 -0.561 RESID 44 (T): N 107.520 107.520 108.573 -1.053 RESID 44 (T): HA 4.370 4.370 4.447 -0.077 RESID 44 (T): C 174.160 174.160 174.568 -0.408 RESID 44 (T): CA 61.030 61.030 60.779 0.251 RESID 44 (T): CB 69.200 69.200 69.631 -0.431 RESID 44 (T): H 7.570 7.570 7.370 0.200 RESID 45 (T): N 120.020 120.020 116.324 3.696 RESID 45 (T): HA 4.170 4.170 3.946 0.224 RESID 45 (T): C 175.160 175.160 173.698 1.462 RESID 45 (T): CA 63.160 63.160 63.274 -0.114 RESID 45 (T): CB 68.750 68.750 68.158 0.592 RESID 45 (T): H 8.690 8.690 7.652 1.038 RESID 46 (G): N 108.110 108.110 108.347 -0.237 RESID 46 (G): C 171.890 171.890 172.726 -0.836 RESID 46 (G): CA 44.600 44.600 44.125 0.475 RESID 46 (G): H 8.300 8.300 7.754 0.546 RESID 47 (E): N 115.320 115.320 127.200 -11.880 RESID 47 (E): HA 5.330 5.330 4.208 1.122 RESID 47 (E): C 173.280 173.280 175.848 -2.568 RESID 47 (E): CA 54.060 54.060 56.825 -2.765 RESID 47 (E): CB 32.280 32.280 30.526 1.754 RESID 47 (E): H 7.210 7.210 8.663 -1.453 RESID 48 (V): N 118.460 118.460 127.404 -8.944 RESID 48 (V): HA 4.450 4.450 4.361 0.089 RESID 48 (V): C 171.500 171.500 174.302 -2.802 RESID 48 (V): CA 60.080 60.080 60.994 -0.914 RESID 48 (V): CB 32.510 32.510 32.852 -0.342 RESID 48 (V): H 8.810 8.810 8.138 0.672 RESID 49 (R): N 129.960 129.960 128.808 1.152 RESID 49 (R): HA 4.700 4.700 4.536 0.164 RESID 49 (R): C 173.520 173.520 175.595 -2.075 RESID 49 (R): CA 54.960 54.960 55.581 -0.621 RESID 49 (R): CB 29.170 29.170 30.078 -0.908 RESID 49 (R): H 9.510 9.510 8.796 0.714 RESID 50 (L): N 129.550 129.550 128.856 0.694 RESID 50 (L): HA 4.440 4.440 4.489 -0.049 RESID 50 (L): C 171.890 171.890 175.611 -3.721 RESID 50 (L): CA 51.100 51.100 53.791 -2.691 RESID 50 (L): CB 41.740 41.740 41.775 -0.035 RESID 50 (L): H 8.960 8.960 8.712 0.248 RESID 51 (F): N 122.720 122.720 126.808 -4.088 RESID 51 (F): HA 3.750 3.750 4.259 -0.509 RESID 51 (F): C 173.520 173.520 175.927 -2.407 RESID 51 (F): CA 59.750 59.750 59.688 0.062 RESID 51 (F): CB 36.610 36.610 39.294 -2.683 RESID 51 (F): H 7.960 7.960 8.581 -0.621 RESID 52 (D): N 122.670 122.670 123.929 -1.259 RESID 52 (D): HA 5.070 5.070 3.984 1.086 RESID 52 (D): C 175.160 175.160 174.537 0.623 RESID 52 (D): CA 53.380 53.380 54.834 -1.454 RESID 52 (D): CB 39.950 39.950 38.692 1.258 RESID 52 (D): H 8.690 8.690 8.081 0.609 RESID 53 (I): N 121.190 121.190 118.545 2.645 RESID 53 (I): HA 3.980 3.980 4.198 -0.218 RESID 53 (I): C 174.950 174.950 175.173 -0.223 RESID 53 (I): CA 63.530 63.530 62.424 1.106 RESID 53 (I): CB 37.000 37.000 39.845 -2.845 RESID 53 (I): H 8.710 8.710 7.743 0.967 RESID 54 (G): N 101.400 101.400 106.134 -4.734 RESID 54 (G): C 169.840 169.840 171.290 -1.450 RESID 54 (G): CA 43.740 43.740 45.118 -1.379 RESID 54 (G): H 6.690 6.690 8.088 -1.398 RESID 55 (K): N 119.440 119.440 120.461 -1.021 RESID 55 (K): HA 4.930 4.930 5.185 -0.255 RESID 55 (K): C 174.340 174.340 174.719 -0.379 RESID 55 (K): CA 54.190 54.190 54.801 -0.611 RESID 55 (K): CB 33.660 33.660 36.293 -2.633 RESID 55 (K): H 8.110 8.110 8.312 -0.202 RESID 56 (F): N 128.540 128.540 126.237 2.303 RESID 56 (F): HA 5.170 5.170 4.933 0.237 RESID 56 (F): C 174.040 174.040 174.927 -0.887 RESID 56 (F): CA 56.140 56.140 57.964 -1.824 RESID 56 (F): CB 41.100 41.100 39.276 1.823 RESID 56 (F): H 9.420 9.420 8.791 0.629 RESID 57 (K): N 120.820 120.820 125.214 -4.394 RESID 57 (K): HA 5.030 5.030 4.678 0.352 RESID 57 (K): C 173.280 173.280 174.623 -1.343 RESID 57 (K): CA 54.190 54.190 53.936 0.254 RESID 57 (K): CB 36.420 36.420 35.745 0.675 RESID 57 (K): H 9.060 9.060 8.984 0.076 RESID 58 (L): N 125.690 125.690 127.042 -1.352 RESID 58 (L): HA 4.950 4.950 4.827 0.123 RESID 58 (L): C 175.180 175.180 177.368 -2.188 RESID 58 (L): CA 52.890 52.890 54.600 -1.710 RESID 58 (L): CB 42.320 42.320 41.296 1.024 RESID 58 (L): H 8.420 8.420 8.675 -0.255 RESID 59 (V): N 125.770 125.770 120.862 4.908 RESID 59 (V): HA 4.540 4.540 4.770 -0.230 RESID 59 (V): C 174.690 174.690 175.001 -0.311 RESID 59 (V): CA 59.780 59.780 60.465 -0.685 RESID 59 (V): CB 32.950 32.950 33.719 -0.770 RESID 59 (V): H 9.260 9.260 8.631 0.629 RESID 60 (T): N 119.180 119.180 115.015 4.165 RESID 60 (T): C 174.250 174.250 173.665 0.585 RESID 60 (T): CA 60.740 60.740 61.481 -0.741 RESID 60 (T): CB 65.260 65.260 70.348 -5.088 RESID 60 (T): H 8.480 8.480 8.118 0.362 RESID 61 (T): N 117.840 117.840 116.859 0.981 RESID 61 (T): C 173.550 173.550 174.192 -0.642 RESID 61 (T): CA 59.290 59.290 60.662 -1.372 RESID 61 (T): H 8.610 8.610 9.053 -0.443 RESID 62 (K): N 122.610 122.610 123.993 -1.383 RESID 62 (K): HA 4.480 4.480 4.513 -0.033 RESID 62 (K): CA 53.750 53.750 54.766 -1.016 RESID 62 (K): H 8.380 8.380 8.570 -0.190 RESID 63 (P): C 176.780 176.780 176.577 0.203 RESID 64 (R): N 116.830 116.830 119.451 -2.621 RESID 64 (R): C 177.070 177.070 174.621 2.449 RESID 64 (R): CA 57.230 57.230 55.419 1.810 RESID 64 (R): H 8.130 8.130 8.841 -0.711 RESID 65 (T): N 127.240 127.240 114.957 12.283 RESID 65 (T): C 173.780 173.780 173.393 0.387 RESID 65 (T): CA 60.680 60.680 60.148 0.532 RESID 65 (T): H 7.370 7.370 8.346 -0.976 RESID 66 (G): N 112.840 112.840 112.098 0.742 RESID 66 (G): C 171.630 171.630 172.422 -0.792 RESID 66 (G): CA 43.610 43.610 43.926 -0.316 RESID 66 (G): H 8.760 8.760 8.636 0.124 RESID 67 (I): N 119.560 119.560 114.711 4.849 RESID 67 (I): C 175.110 175.110 174.568 0.542 RESID 67 (I): CA 58.220 58.220 58.758 -0.538 RESID 67 (I): H 8.310 8.310 8.231 0.079 RESID 68 (N): N 127.190 127.190 120.571 6.619 RESID 68 (N): CA 49.840 49.840 51.835 -1.995 RESID 68 (N): H 8.750 8.750 8.406 0.344 RESID 70 (K): N 128.540 128.540 117.479 11.061 RESID 70 (K): HA 4.530 4.530 4.555 -0.025 RESID 70 (K): CA 57.270 57.270 56.098 1.172 RESID 70 (K): H 8.870 8.870 8.071 0.799 RESID 71 (T): C 174.770 174.770 174.196 0.574 RESID 71 (T): CA 60.650 60.650 60.490 0.160 RESID 72 (K): N 116.540 116.540 120.588 -4.048 RESID 72 (K): C 174.500 174.500 176.993 -2.493 RESID 72 (K): CA 56.710 56.710 57.085 -0.375 RESID 72 (K): H 8.450 8.450 8.636 -0.186 RESID 73 (Q): N 117.620 117.620 119.075 -1.455 RESID 73 (Q): HA 4.200 4.200 4.243 -0.043 RESID 73 (Q): C 174.700 174.700 174.739 -0.039 RESID 73 (Q): CA 54.250 54.250 56.082 -1.832 RESID 73 (Q): H 7.600 7.600 7.834 -0.234 RESID 74 (K): N 122.530 122.530 122.464 0.066 RESID 74 (K): C 175.840 175.840 176.500 -0.660 RESID 74 (K): CA 55.900 55.900 56.554 -0.654 RESID 74 (K): H 8.500 8.500 8.444 0.056 RESID 75 (I): N 121.120 121.120 124.586 -3.466 RESID 75 (I): HA 4.440 4.440 4.151 0.289 RESID 75 (I): C 174.000 174.000 175.540 -1.540 RESID 75 (I): CA 58.750 58.750 60.941 -2.191 RESID 75 (I): H 8.480 8.480 8.246 0.234 RESID 76 (Q): N 123.280 123.280 126.651 -3.371 RESID 76 (Q): C 174.000 174.000 175.411 -1.411 RESID 76 (Q): CA 54.220 54.220 55.562 -1.342 RESID 76 (Q): H 8.510 8.510 8.755 -0.245 RESID 77 (I): N 115.590 115.590 127.685 -12.095 RESID 77 (I): CA 60.710 60.710 58.923 1.787 RESID 77 (I): H 8.420 8.420 8.404 0.016 RESID 78 (P): C 176.070 176.070 175.996 0.074 RESID 79 (A): N 123.150 123.150 121.010 2.140 RESID 79 (A): HA 3.990 3.990 4.922 -0.932 RESID 79 (A): C 176.740 176.740 177.560 -0.820 RESID 79 (A): CA 51.670 51.670 51.022 0.648 RESID 79 (A): CB 18.710 18.710 20.279 -1.569 RESID 79 (A): H 8.490 8.490 8.196 0.294 RESID 80 (G): N 109.540 109.540 111.363 -1.823 RESID 80 (G): C 172.350 172.350 172.310 0.040 RESID 80 (G): CA 43.650 43.650 44.388 -0.738 RESID 80 (G): H 7.960 7.960 8.324 -0.364 RESID 81 (K): N 120.310 120.310 120.674 -0.364 RESID 81 (K): C 174.920 174.920 175.864 -0.944 RESID 81 (K): CA 54.330 54.330 55.308 -0.978 RESID 81 (K): H 8.330 8.330 8.357 -0.027 RESID 82 (K): N 121.710 121.710 120.680 1.030 RESID 82 (K): HA 4.670 4.670 4.582 0.088 RESID 82 (K): C 173.360 173.360 174.545 -1.185 RESID 82 (K): CA 53.910 53.910 55.194 -1.284 RESID 82 (K): CB 35.200 35.200 35.389 -0.189 RESID 82 (K): H 8.970 8.970 8.389 0.581 RESID 83 (I): N 123.310 123.310 120.971 2.339 RESID 83 (I): HA 4.700 4.700 4.618 0.082 RESID 83 (I): C 173.820 173.820 175.737 -1.917 RESID 83 (I): CA 60.200 60.200 58.965 1.235 RESID 83 (I): CB 37.960 37.960 38.799 -0.839 RESID 83 (I): H 8.470 8.470 8.376 0.094 RESID 84 (K): N 127.190 127.190 125.734 1.456 RESID 84 (K): HA 4.700 4.700 4.657 0.043 RESID 84 (K): C 173.770 173.770 174.535 -0.765 RESID 84 (K): CA 53.260 53.260 54.685 -1.425 RESID 84 (K): CB 35.070 35.070 36.206 -1.136 RESID 84 (K): H 9.160 9.160 9.062 0.098 RESID 85 (L): N 125.120 125.120 127.204 -2.084 RESID 85 (L): HA 4.690 4.690 4.592 0.098 RESID 85 (L): C 175.520 175.520 176.010 -0.490 RESID 85 (L): CA 52.080 52.080 54.693 -2.613 RESID 85 (L): CB 43.670 43.670 42.989 0.681 RESID 85 (L): H 8.620 8.620 8.576 0.044 RESID 86 (T): N 124.610 124.610 117.993 6.617 RESID 86 (T): HA 4.550 4.550 4.606 -0.056 RESID 86 (T): C 174.770 174.770 172.687 2.083 RESID 86 (T): CA 60.440 60.440 60.418 0.022 RESID 86 (T): CB 68.040 68.040 71.015 -2.975 RESID 86 (T): H 8.770 8.770 8.706 0.064 RESID 87 (V): C 174.810 174.810 174.838 -0.028 RESID 87 (V): CA 63.170 63.170 59.483 3.687 RESID 88 (S): N 122.640 122.640 119.042 3.598 RESID 88 (S): HA 4.470 4.470 4.732 -0.262 RESID 88 (S): CA 56.790 56.790 56.185 0.605 RESID 88 (S): H 8.330 8.330 8.553 -0.223 RESID 89 (K): C 176.560 176.560 177.439 -0.879 RESID 90 (I): N 117.640 117.640 119.911 -2.271 RESID 90 (I): HA 3.700 3.700 3.828 -0.128 RESID 90 (I): C 178.250 178.250 176.201 2.049 RESID 90 (I): CA 63.200 63.200 63.611 -0.411 RESID 90 (I): CB 36.230 36.230 38.389 -2.159 RESID 90 (I): H 7.930 7.930 7.367 0.563 RESID 91 (L): N 121.350 121.350 109.760 11.590 RESID 91 (L): HA 4.210 4.210 4.868 -0.658 RESID 91 (L): C 177.410 177.410 175.737 1.673 RESID 91 (L): CA 56.750 56.750 54.195 2.555 RESID 91 (L): CB 39.561 39.561 42.678 -3.117 RESID 91 (L): H 7.380 7.380 7.473 -0.093 RESID 92 (T): N 113.940 113.940 115.485 -1.545 RESID 92 (T): HA 3.670 3.670 4.751 -1.081 RESID 92 (T): C 176.170 176.170 173.971 2.199 RESID 92 (T): CA 66.150 66.150 62.192 3.958 RESID 92 (T): CB 66.950 66.950 69.838 -2.889 RESID 92 (T): H 7.780 7.780 7.617 0.163 RESID 93 (D): N 121.580 121.580 121.678 -0.098 RESID 93 (D): HA 4.360 4.360 4.856 -0.496 RESID 93 (D): C 178.020 178.020 174.948 3.072 RESID 93 (D): CA 56.140 56.140 54.132 2.009 RESID 93 (D): CB 38.730 38.730 42.387 -3.657 RESID 93 (D): H 8.790 8.790 7.745 1.045 RESID 94 (A): N 124.610 124.610 126.237 -1.627 RESID 94 (A): HA 4.130 4.130 3.999 0.131 RESID 94 (A): C 180.080 180.080 175.800 4.280 RESID 94 (A): CA 54.120 54.120 53.283 0.837 RESID 94 (A): CB 17.110 17.110 18.522 -1.412 RESID 94 (A): H 8.050 8.050 8.737 -0.687 RESID 95 (V): N 119.040 119.040 117.157 1.883 RESID 95 (V): HA 3.650 3.650 4.351 -0.701 RESID 95 (V): C 177.260 177.260 175.206 2.054 RESID 95 (V): CA 65.350 65.350 61.752 3.598 RESID 95 (V): CB 30.640 30.640 33.807 -3.167 RESID 95 (V): H 8.110 8.110 7.535 0.575 RESID 96 (D): N 119.550 119.550 125.747 -6.197 RESID 96 (D): HA 4.460 4.460 4.352 0.108 RESID 96 (D): C 176.710 176.710 176.678 0.032 RESID 96 (D): CA 55.790 55.790 56.914 -1.125 RESID 96 (D): CB 40.140 40.140 39.798 0.342 RESID 96 (D): H 7.970 7.970 8.760 -0.790 RESID 97 (S): N 112.600 112.600 117.739 -5.139 RESID 97 (S): HA 4.420 4.420 4.425 -0.005 RESID 97 (S): CA 58.290 58.290 59.604 -1.314 RESID 97 (S): CB 62.720 62.720 64.536 -1.816 RESID 97 (S): H 7.870 7.870 8.417 -0.547 RESID 98 (H): N 122.580 122.580 120.141 2.439 RESID 98 (H): HA 4.090 4.090 4.747 -0.657 RESID 98 (H): C 173.400 173.400 172.862 0.538 RESID 98 (H): CA 57.400 57.400 56.308 1.092 RESID 98 (H): CB 29.810 29.810 30.392 -0.582 RESID 98 (H): H 7.340 7.340 7.624 -0.284 N HA C CA CB H RESID 3 (K): -2.854 ----- 0.204 -1.184 ----- -0.351 RESID 4 (I): -3.775 -0.121 0.361 -1.467 ----- -0.035 RESID 5 (K): -0.723 ----- -0.970 -0.612 ----- -0.022 RESID 6 (S): 2.823 ----- 0.236 -1.496 ----- -0.039 RESID 7 (L): 4.231 ----- 1.151 0.136 -0.690 0.743 RESID 8 (S): 8.980 -0.061 -1.874 -0.765 0.035 0.615 RESID 9 (A): 0.207 0.249 -0.154 0.488 ----- 0.129 RESID 10 (A): -1.482 ----- 1.248 -0.195 -1.133 -0.123 RESID 11 (E): 1.473 -0.139 -0.176 -0.007 -0.375 -0.292 RESID 12 (Y): 6.000 ----- 2.472 -0.062 -1.743 1.008 RESID 13 (L): -0.988 0.471 -0.472 0.909 0.020 1.194 RESID 14 (K): 2.334 -0.076 -1.151 -0.139 -1.012 0.330 RESID 15 (E): 0.754 -0.208 2.279 1.549 -2.204 0.665 RESID 16 (M): -1.584 -0.069 2.782 3.993 2.149 0.177 RESID 17 (A): 5.221 0.150 1.261 0.292 -0.851 1.277 RESID 18 (D): 3.860 0.023 0.120 -0.263 -1.700 0.505 RESID 19 (E): -0.342 -0.106 0.714 0.791 -0.789 -0.099 RESID 20 (T): -6.049 -0.319 0.515 -0.187 1.734 0.467 RESID 21 (N): -7.876 -0.391 -2.346 0.259 -2.314 -0.059 RESID 22 (I): 4.955 -0.227 -0.645 -2.597 -2.303 -0.505 RESID 23 (K): 3.682 -0.493 3.814 0.559 -3.904 1.052 RESID 24 (V): 1.238 ----- 0.757 2.013 -2.508 0.135 RESID 25 (Q): -2.232 ----- -0.257 0.127 -1.616 0.674 RESID 26 (D): 0.658 0.038 -0.652 -0.580 -1.303 -1.537 RESID 27 (I): 1.049 ----- 0.016 1.504 -1.790 -0.061 RESID 28 (R): -1.117 ----- -0.304 -0.796 -1.073 0.991 RESID 29 (L): 0.645 -0.158 0.203 -0.287 -1.124 -0.264 RESID 30 (V): -1.190 -0.263 -1.938 -0.091 -1.244 0.469 RESID 31 (V): -0.313 -0.501 0.280 0.002 -1.089 0.542 RESID 32 (T): 3.962 ----- -0.900 0.586 -1.461 0.326 RESID 33 (S): -0.934 0.125 -0.884 -1.109 0.226 -0.388 RESID 34 (L): -0.227 ----- 1.953 1.172 0.428 1.264 RESID 35 (Q): 1.172 -0.580 -1.461 1.724 -0.313 -0.129 RESID 36 (K): 2.325 -0.128 -0.036 -0.524 -1.446 -0.123 RESID 37 (V): 1.177 -0.446 -0.923 0.950 ----- 0.455 RESID 38 (L): -0.714 ----- -1.467 0.408 -0.027 -0.361 RESID 39 (A): -3.594 0.087 -1.540 -1.486 -0.408 -0.694 RESID 40 (K): -0.280 -0.660 0.593 -1.601 -2.714 -0.196 RESID 41 (E): 0.613 -0.280 0.427 -0.828 -0.911 1.303 RESID 42 (L): 0.248 -0.818 -2.909 0.721 -1.102 0.322 RESID 43 (A): -3.655 -0.210 -0.211 -0.946 0.715 -0.561 RESID 44 (T): -1.053 -0.077 -0.408 0.251 -0.431 0.200 RESID 45 (T): 3.696 0.224 1.462 -0.114 0.592 1.038 RESID 46 (G): -0.237 ----- -0.836 0.475 ----- 0.546 RESID 47 (E): -11.880 1.122 -2.568 -2.765 1.754 -1.453 RESID 48 (V): -8.944 0.089 -2.802 -0.914 -0.342 0.672 RESID 49 (R): 1.152 0.164 -2.075 -0.621 -0.908 0.714 RESID 50 (L): 0.694 -0.049 -3.721 -2.691 -0.035 0.248 RESID 51 (F): -4.088 -0.509 -2.407 0.062 -2.683 -0.621 RESID 52 (D): -1.259 1.086 0.623 -1.454 1.258 0.609 RESID 53 (I): 2.645 -0.218 -0.223 1.106 -2.845 0.967 RESID 54 (G): -4.734 ----- -1.450 -1.379 ----- -1.398 RESID 55 (K): -1.021 -0.255 -0.379 -0.611 -2.633 -0.202 RESID 56 (F): 2.303 0.237 -0.887 -1.824 1.823 0.629 RESID 57 (K): -4.394 0.352 -1.343 0.254 0.675 0.076 RESID 58 (L): -1.352 0.123 -2.188 -1.710 1.024 -0.255 RESID 59 (V): 4.908 -0.230 -0.311 -0.685 -0.770 0.629 RESID 60 (T): 4.165 ----- 0.585 -0.741 -5.088 0.362 RESID 61 (T): 0.981 ----- -0.642 -1.372 ----- -0.443 RESID 62 (K): -1.383 -0.033 ----- -1.016 ----- -0.190 RESID 63 (P): ----- ----- 0.203 ----- ----- ----- RESID 64 (R): -2.621 ----- 2.449 1.810 ----- -0.711 RESID 65 (T): 12.283 ----- 0.387 0.532 ----- -0.976 RESID 66 (G): 0.742 ----- -0.792 -0.316 ----- 0.124 RESID 67 (I): 4.849 ----- 0.542 -0.538 ----- 0.079 RESID 68 (N): 6.619 ----- ----- -1.995 ----- 0.344 RESID 70 (K): 11.061 -0.025 ----- 1.172 ----- 0.799 RESID 71 (T): ----- ----- 0.574 0.160 ----- ----- RESID 72 (K): -4.048 ----- -2.493 -0.375 ----- -0.186 RESID 73 (Q): -1.455 -0.043 -0.039 -1.832 ----- -0.234 RESID 74 (K): 0.066 ----- -0.660 -0.654 ----- 0.056 RESID 75 (I): -3.466 0.289 -1.540 -2.191 ----- 0.234 RESID 76 (Q): -3.371 ----- -1.411 -1.342 ----- -0.245 RESID 77 (I): -12.095 ----- ----- 1.787 ----- 0.016 RESID 78 (P): ----- ----- 0.074 ----- ----- ----- RESID 79 (A): 2.140 -0.932 -0.820 0.648 -1.569 0.294 RESID 80 (G): -1.823 ----- 0.040 -0.738 ----- -0.364 RESID 81 (K): -0.364 ----- -0.944 -0.978 ----- -0.027 RESID 82 (K): 1.030 0.088 -1.185 -1.284 -0.189 0.581 RESID 83 (I): 2.339 0.082 -1.917 1.235 -0.839 0.094 RESID 84 (K): 1.456 0.043 -0.765 -1.425 -1.136 0.098 RESID 85 (L): -2.084 0.098 -0.490 -2.613 0.681 0.044 RESID 86 (T): 6.617 -0.056 2.083 0.022 -2.975 0.064 RESID 87 (V): ----- ----- -0.028 3.687 ----- ----- RESID 88 (S): 3.598 -0.262 ----- 0.605 ----- -0.223 RESID 89 (K): ----- ----- -0.879 ----- ----- ----- RESID 90 (I): -2.271 -0.128 2.049 -0.411 -2.159 0.563 RESID 91 (L): 11.590 -0.658 1.673 2.555 -3.117 -0.093 RESID 92 (T): -1.545 -1.081 2.199 3.958 -2.889 0.163 RESID 93 (D): -0.098 -0.496 3.072 2.009 -3.657 1.045 RESID 94 (A): -1.627 0.131 4.280 0.837 -1.412 -0.687 RESID 95 (V): 1.883 -0.701 2.054 3.598 -3.167 0.575 RESID 96 (D): -6.197 0.108 0.032 -1.125 0.342 -0.790 RESID 97 (S): -5.139 -0.005 ----- -1.314 -1.816 -0.547 RESID 98 (H): 2.439 -0.657 0.538 1.092 -0.582 -0.284 DATA CS_STAT_INFO N RMS: 4.209 ppm Count: 91 Average Difference: -0.209 +/- 4.227 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 66 Average Difference: 0.085 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.512 ppm Count: 90 Average Difference: 0.129 +/- 1.515 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 93 Average Difference: 0.087 +/- 1.408 ppm DATA CS_STAT_INFO CB RMS: 1.787 ppm Count: 65 Average Difference: 1.030 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 91 Average Difference: -0.117 +/- 0.591 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 123.953 1.737 RESID 2 (A): C 176.530 176.530 177.233 -0.703 RESID 2 (A): CA 51.730 51.730 51.713 0.017 RESID 2 (A): H 8.250 8.250 8.271 -0.021 RESID 3 (K): N 121.040 121.040 120.736 0.304 RESID 3 (K): C 175.520 175.520 175.647 -0.127 RESID 3 (K): CA 55.230 55.230 56.037 -0.807 RESID 3 (K): H 8.210 8.210 8.253 -0.043 RESID 4 (I): N 122.490 122.490 120.703 1.787 RESID 4 (I): HA 4.180 4.180 4.249 -0.069 RESID 4 (I): C 174.950 174.950 175.252 -0.302 RESID 4 (I): CA 59.870 59.870 60.963 -1.093 RESID 4 (I): H 8.170 8.170 8.258 -0.088 RESID 5 (K): N 126.600 126.600 126.607 -0.007 RESID 5 (K): C 174.330 174.330 175.495 -1.165 RESID 5 (K): CA 55.060 55.060 56.031 -0.971 RESID 5 (K): H 8.320 8.320 8.559 -0.239 RESID 6 (S): N 118.400 118.400 118.008 0.392 RESID 6 (S): C 174.220 174.220 173.962 0.258 RESID 6 (S): CA 56.300 56.300 57.905 -1.605 RESID 6 (S): H 8.200 8.200 8.411 -0.211 RESID 7 (L): N 125.400 125.400 118.316 7.084 RESID 7 (L): C 177.730 177.730 175.024 2.706 RESID 7 (L): CA 54.950 54.950 54.818 0.132 RESID 7 (L): CB 42.000 42.000 43.737 -1.737 RESID 7 (L): H 9.050 9.050 8.475 0.575 RESID 8 (S): N 124.870 124.870 115.410 9.460 RESID 8 (S): HA 4.510 4.510 4.618 -0.108 RESID 8 (S): C 173.810 173.810 175.680 -1.870 RESID 8 (S): CA 56.740 56.740 57.835 -1.095 RESID 8 (S): CB 64.390 64.390 63.987 0.403 RESID 8 (S): H 9.140 9.140 8.710 0.430 RESID 9 (A): N 124.340 124.340 124.162 0.178 RESID 9 (A): HA 4.400 4.400 4.252 0.148 RESID 9 (A): C 178.940 178.940 179.176 -0.236 RESID 9 (A): CA 54.940 54.940 54.174 0.766 RESID 9 (A): H 8.710 8.710 8.558 0.152 RESID 10 (A): N 117.990 117.990 120.260 -2.270 RESID 10 (A): C 180.600 180.600 179.274 1.326 RESID 10 (A): CA 54.380 54.380 54.214 0.166 RESID 10 (A): CB 17.240 17.240 18.291 -1.051 RESID 10 (A): H 8.380 8.380 8.505 -0.125 RESID 11 (E): N 118.900 118.900 118.723 0.177 RESID 11 (E): HA 4.040 4.040 4.218 -0.178 RESID 11 (E): C 177.770 177.770 178.713 -0.943 RESID 11 (E): CA 58.210 58.210 58.027 0.183 RESID 11 (E): CB 29.310 29.310 29.672 -0.362 RESID 11 (E): H 7.780 7.780 8.166 -0.386 RESID 12 (Y): N 125.590 125.590 121.348 4.242 RESID 12 (Y): C 179.280 179.280 176.626 2.654 RESID 12 (Y): CA 59.690 59.690 61.302 -1.612 RESID 12 (Y): CB 37.530 37.530 38.557 -1.027 RESID 12 (Y): H 8.800 8.800 7.923 0.877 RESID 13 (L): N 118.240 118.240 115.637 2.603 RESID 13 (L): HA 4.130 4.130 3.974 0.156 RESID 13 (L): C 177.790 177.790 177.714 0.076 RESID 13 (L): CA 58.180 58.180 56.221 1.959 RESID 13 (L): CB 41.290 41.290 41.186 0.104 RESID 13 (L): H 8.770 8.770 7.714 1.056 RESID 14 (K): N 118.870 118.870 118.354 0.516 RESID 14 (K): HA 3.980 3.980 4.064 -0.084 RESID 14 (K): C 177.090 177.090 177.766 -0.676 RESID 14 (K): CA 58.610 58.610 58.688 -0.078 RESID 14 (K): CB 31.220 31.220 32.373 -1.153 RESID 14 (K): H 7.790 7.790 7.347 0.443 RESID 15 (E): N 119.560 119.560 119.161 0.399 RESID 15 (E): HA 4.050 4.050 4.162 -0.112 RESID 15 (E): C 179.660 179.660 177.909 1.751 RESID 15 (E): CA 59.260 59.260 58.276 0.984 RESID 15 (E): CB 28.010 28.010 29.647 -1.637 RESID 15 (E): H 8.330 8.330 7.439 0.891 RESID 16 (M): N 116.760 116.760 118.601 -1.841 RESID 16 (M): HA 4.420 4.420 4.420 0.000 RESID 16 (M): C 178.960 178.960 176.654 2.306 RESID 16 (M): CA 58.200 58.200 53.597 4.603 RESID 16 (M): CB 34.370 34.370 31.647 2.723 RESID 16 (M): H 7.940 7.940 8.068 -0.128 RESID 17 (A): N 128.000 128.000 124.330 3.670 RESID 17 (A): HA 4.210 4.210 4.002 0.208 RESID 17 (A): C 179.620 179.620 179.145 0.475 RESID 17 (A): CA 54.760 54.760 55.043 -0.283 RESID 17 (A): CB 17.750 17.750 18.424 -0.674 RESID 17 (A): H 8.820 8.820 7.564 1.256 RESID 18 (D): N 119.660 119.660 116.273 3.387 RESID 18 (D): HA 4.420 4.420 4.582 -0.162 RESID 18 (D): C 177.750 177.750 176.774 0.976 RESID 18 (D): CA 55.790 55.790 55.423 0.367 RESID 18 (D): CB 38.980 38.980 40.991 -2.011 RESID 18 (D): H 8.770 8.770 8.390 0.380 RESID 19 (E): N 117.150 117.150 118.289 -1.139 RESID 19 (E): HA 4.190 4.190 4.643 -0.453 RESID 19 (E): C 177.540 177.540 175.470 2.070 RESID 19 (E): CA 57.750 57.750 55.261 2.489 RESID 19 (E): CB 29.360 29.360 30.686 -1.326 RESID 19 (E): H 7.620 7.620 7.560 0.060 RESID 20 (T): N 105.730 105.730 112.655 -6.925 RESID 20 (T): HA 4.120 4.120 4.707 -0.587 RESID 20 (T): C 174.800 174.800 173.662 1.138 RESID 20 (T): CA 62.200 62.200 61.825 0.375 RESID 20 (T): CB 70.870 70.870 69.156 1.714 RESID 20 (T): H 7.900 7.900 7.554 0.346 RESID 21 (N): N 116.950 116.950 120.539 -3.589 RESID 21 (N): HA 4.390 4.390 4.739 -0.349 RESID 21 (N): C 173.060 173.060 175.070 -2.010 RESID 21 (N): CA 54.210 54.210 53.724 0.486 RESID 21 (N): CB 36.870 36.870 39.006 -2.136 RESID 21 (N): H 8.460 8.460 8.650 -0.190 RESID 22 (I): N 121.830 121.830 114.103 7.727 RESID 22 (I): HA 4.140 4.140 4.512 -0.372 RESID 22 (I): C 174.780 174.780 174.967 -0.187 RESID 22 (I): CA 59.100 59.100 61.419 -2.319 RESID 22 (I): CB 37.060 37.060 39.024 -1.964 RESID 22 (I): H 7.680 7.680 7.735 -0.055 RESID 23 (K): N 124.750 124.750 118.992 5.758 RESID 23 (K): HA 4.140 4.140 4.592 -0.452 RESID 23 (K): C 178.550 178.550 173.724 4.826 RESID 23 (K): CA 55.940 55.940 55.582 0.358 RESID 23 (K): CB 31.670 31.670 34.873 -3.203 RESID 23 (K): H 8.510 8.510 7.356 1.154 RESID 24 (V): N 122.570 122.570 119.607 2.963 RESID 24 (V): C 176.350 176.350 176.336 0.014 RESID 24 (V): CA 66.090 66.090 63.705 2.385 RESID 24 (V): CB 30.640 30.640 33.641 -3.001 RESID 24 (V): H 8.800 8.800 8.888 -0.088 RESID 25 (Q): N 117.730 117.730 120.326 -2.596 RESID 25 (Q): C 177.420 177.420 177.415 0.005 RESID 25 (Q): CA 58.500 58.500 59.070 -0.570 RESID 25 (Q): CB 26.800 26.800 28.491 -1.691 RESID 25 (Q): H 8.950 8.950 8.697 0.253 RESID 26 (D): N 120.360 120.360 119.966 0.394 RESID 26 (D): HA 4.610 4.610 4.416 0.194 RESID 26 (D): C 177.320 177.320 178.113 -0.793 RESID 26 (D): CA 55.980 55.980 57.321 -1.341 RESID 26 (D): CB 39.240 39.240 39.873 -0.633 RESID 26 (D): H 7.100 7.100 8.811 -1.711 RESID 27 (I): N 120.730 120.730 119.745 0.985 RESID 27 (I): C 177.470 177.470 177.247 0.223 RESID 27 (I): CA 65.110 65.110 63.654 1.456 RESID 27 (I): CB 35.840 35.840 37.676 -1.836 RESID 27 (I): H 7.950 7.950 7.475 0.475 RESID 28 (R): N 118.340 118.340 119.434 -1.094 RESID 28 (R): C 178.150 178.150 178.774 -0.624 RESID 28 (R): CA 59.040 59.040 59.477 -0.437 RESID 28 (R): CB 28.910 28.910 29.710 -0.800 RESID 28 (R): H 8.640 8.640 7.714 0.926 RESID 29 (L): N 119.800 119.800 118.376 1.424 RESID 29 (L): HA 4.050 4.050 4.179 -0.129 RESID 29 (L): C 178.970 178.970 178.701 0.269 RESID 29 (L): CA 57.150 57.150 57.301 -0.151 RESID 29 (L): CB 40.840 40.840 41.640 -0.800 RESID 29 (L): H 7.340 7.340 7.765 -0.425 RESID 30 (V): N 120.200 120.200 119.924 0.276 RESID 30 (V): HA 3.410 3.410 3.840 -0.430 RESID 30 (V): C 176.580 176.580 178.564 -1.984 RESID 30 (V): CA 66.490 66.490 65.263 1.227 RESID 30 (V): CB 30.390 30.390 31.039 -0.649 RESID 30 (V): H 7.930 7.930 7.550 0.380 RESID 31 (V): N 119.110 119.110 120.006 -0.896 RESID 31 (V): HA 3.210 3.210 3.648 -0.438 RESID 31 (V): C 177.750 177.750 178.201 -0.451 RESID 31 (V): CA 66.040 66.040 66.594 -0.554 RESID 31 (V): CB 29.870 29.870 30.773 -0.903 RESID 31 (V): H 8.520 8.520 8.170 0.350 RESID 32 (T): N 118.400 118.400 113.788 4.612 RESID 32 (T): C 175.680 175.680 176.546 -0.866 RESID 32 (T): CA 66.440 66.440 66.196 0.244 RESID 32 (T): CB 67.470 67.470 69.028 -1.558 RESID 32 (T): H 8.220 8.220 7.517 0.703 RESID 33 (S): N 118.470 118.470 117.922 0.548 RESID 33 (S): HA 4.330 4.330 4.357 -0.027 RESID 33 (S): C 175.560 175.560 176.377 -0.817 RESID 33 (S): CA 60.860 60.860 61.446 -0.586 RESID 33 (S): CB 62.720 62.720 63.192 -0.472 RESID 33 (S): H 7.820 7.820 8.112 -0.292 RESID 34 (L): N 120.790 120.790 123.364 -2.574 RESID 34 (L): C 180.120 180.120 178.825 1.295 RESID 34 (L): CA 58.680 58.680 58.624 0.056 RESID 34 (L): CB 41.870 41.870 41.583 0.287 RESID 34 (L): H 8.940 8.940 7.645 1.295 RESID 35 (Q): N 117.680 117.680 116.382 1.298 RESID 35 (Q): HA 3.800 3.800 4.162 -0.362 RESID 35 (Q): C 176.160 176.160 178.485 -2.325 RESID 35 (Q): CA 58.910 58.910 58.080 0.830 RESID 35 (Q): CB 29.040 29.040 28.177 0.863 RESID 35 (Q): H 7.670 7.670 7.657 0.013 RESID 36 (K): N 124.070 124.070 121.151 2.919 RESID 36 (K): HA 4.000 4.000 4.046 -0.046 RESID 36 (K): C 178.720 178.720 178.957 -0.237 RESID 36 (K): CA 59.100 59.100 59.228 -0.129 RESID 36 (K): CB 31.480 31.480 32.084 -0.604 RESID 36 (K): H 8.100 8.100 7.326 0.774 RESID 37 (V): N 120.470 120.470 118.752 1.718 RESID 37 (V): HA 3.420 3.420 3.693 -0.273 RESID 37 (V): C 176.250 176.250 178.659 -2.409 RESID 37 (V): CA 65.610 65.610 66.114 -0.504 RESID 37 (V): H 8.560 8.560 7.946 0.614 RESID 38 (L): N 119.990 119.990 121.073 -1.083 RESID 38 (L): C 176.920 176.920 178.194 -1.274 RESID 38 (L): CA 57.720 57.720 57.726 -0.006 RESID 38 (L): CB 41.040 41.040 40.922 0.118 RESID 38 (L): H 7.120 7.120 7.470 -0.350 RESID 39 (A): N 117.870 117.870 117.953 -0.083 RESID 39 (A): HA 3.780 3.780 3.971 -0.191 RESID 39 (A): C 177.770 177.770 178.873 -1.103 RESID 39 (A): CA 53.910 53.910 54.067 -0.157 RESID 39 (A): CB 17.370 17.370 17.966 -0.596 RESID 39 (A): H 7.540 7.540 7.815 -0.275 RESID 40 (K): N 117.340 117.340 119.101 -1.761 RESID 40 (K): HA 3.220 3.220 4.040 -0.820 RESID 40 (K): C 179.390 179.390 179.219 0.171 RESID 40 (K): CA 58.170 58.170 59.163 -0.993 RESID 40 (K): CB 29.750 29.750 32.356 -2.606 RESID 40 (K): H 7.760 7.760 7.387 0.373 RESID 41 (E): N 119.510 119.510 120.043 -0.533 RESID 41 (E): HA 3.900 3.900 4.143 -0.243 RESID 41 (E): C 179.390 179.390 179.222 0.168 RESID 41 (E): CA 57.850 57.850 58.486 -0.636 RESID 41 (E): CB 28.720 28.720 29.378 -0.658 RESID 41 (E): H 8.810 8.810 8.148 0.662 RESID 42 (L): N 120.430 120.430 119.695 0.735 RESID 42 (L): HA 3.670 3.670 4.148 -0.478 RESID 42 (L): C 176.370 176.370 178.745 -2.375 RESID 42 (L): CA 57.650 57.650 56.914 0.736 RESID 42 (L): CB 41.040 41.040 41.934 -0.894 RESID 42 (L): H 8.200 8.200 7.520 0.680 RESID 43 (A): N 117.000 117.000 118.493 -1.493 RESID 43 (A): HA 4.030 4.030 4.216 -0.186 RESID 43 (A): C 177.510 177.510 177.852 -0.342 RESID 43 (A): CA 53.130 53.130 53.065 0.065 RESID 43 (A): CB 19.230 19.230 18.647 0.583 RESID 43 (A): H 7.850 7.850 7.498 0.352 RESID 44 (T): N 107.520 107.520 110.001 -2.481 RESID 44 (T): HA 4.370 4.370 4.355 0.015 RESID 44 (T): C 174.160 174.160 174.742 -0.582 RESID 44 (T): CA 61.030 61.030 61.189 -0.159 RESID 44 (T): CB 69.200 69.200 69.987 -0.787 RESID 44 (T): H 7.570 7.570 7.344 0.226 RESID 45 (T): N 120.020 120.020 117.118 2.902 RESID 45 (T): HA 4.170 4.170 3.950 0.220 RESID 45 (T): C 175.160 175.160 173.689 1.471 RESID 45 (T): CA 63.160 63.160 63.786 -0.626 RESID 45 (T): CB 68.750 68.750 67.536 1.214 RESID 45 (T): H 8.690 8.690 7.450 1.240 RESID 46 (G): N 108.110 108.110 109.278 -1.168 RESID 46 (G): C 171.890 171.890 173.724 -1.834 RESID 46 (G): CA 44.600 44.600 44.477 0.123 RESID 46 (G): H 8.300 8.300 7.859 0.441 RESID 47 (E): N 115.320 115.320 126.914 -11.594 RESID 47 (E): HA 5.330 5.330 4.435 0.895 RESID 47 (E): C 173.280 173.280 176.079 -2.799 RESID 47 (E): CA 54.060 54.060 55.418 -1.358 RESID 47 (E): CB 32.280 32.280 28.801 3.479 RESID 47 (E): H 7.210 7.210 8.651 -1.441 RESID 48 (V): N 118.460 118.460 122.277 -3.817 RESID 48 (V): HA 4.450 4.450 3.914 0.536 RESID 48 (V): C 171.500 171.500 175.025 -3.525 RESID 48 (V): CA 60.080 60.080 63.367 -3.287 RESID 48 (V): CB 32.510 32.510 32.357 0.153 RESID 48 (V): H 8.810 8.810 7.653 1.157 RESID 49 (R): N 129.960 129.960 128.948 1.012 RESID 49 (R): HA 4.700 4.700 4.720 -0.020 RESID 49 (R): C 173.520 173.520 175.270 -1.750 RESID 49 (R): CA 54.960 54.960 55.213 -0.253 RESID 49 (R): CB 29.170 29.170 31.665 -2.495 RESID 49 (R): H 9.510 9.510 8.591 0.919 RESID 50 (L): N 129.550 129.550 129.072 0.478 RESID 50 (L): HA 4.440 4.440 4.680 -0.240 RESID 50 (L): C 171.890 171.890 175.772 -3.882 RESID 50 (L): CA 51.100 51.100 53.557 -2.457 RESID 50 (L): CB 41.740 41.740 42.912 -1.172 RESID 50 (L): H 8.960 8.960 8.755 0.205 RESID 51 (F): N 122.720 122.720 127.973 -5.253 RESID 51 (F): HA 3.750 3.750 4.308 -0.558 RESID 51 (F): C 173.520 173.520 175.783 -2.263 RESID 51 (F): CA 59.750 59.750 59.243 0.507 RESID 51 (F): CB 36.610 36.610 39.047 -2.437 RESID 51 (F): H 7.960 7.960 8.824 -0.864 RESID 52 (D): N 122.670 122.670 123.959 -1.289 RESID 52 (D): HA 5.070 5.070 4.130 0.940 RESID 52 (D): C 175.160 175.160 174.517 0.643 RESID 52 (D): CA 53.380 53.380 54.638 -1.258 RESID 52 (D): CB 39.950 39.950 38.466 1.484 RESID 52 (D): H 8.690 8.690 8.218 0.472 RESID 53 (I): N 121.190 121.190 116.819 4.371 RESID 53 (I): HA 3.980 3.980 4.322 -0.342 RESID 53 (I): C 174.950 174.950 175.227 -0.277 RESID 53 (I): CA 63.530 63.530 61.990 1.540 RESID 53 (I): CB 37.000 37.000 39.827 -2.827 RESID 53 (I): H 8.710 8.710 7.900 0.810 RESID 54 (G): N 101.400 101.400 107.005 -5.605 RESID 54 (G): C 169.840 169.840 171.436 -1.596 RESID 54 (G): CA 43.740 43.740 45.123 -1.383 RESID 54 (G): H 6.690 6.690 7.902 -1.212 RESID 55 (K): N 119.440 119.440 120.725 -1.285 RESID 55 (K): HA 4.930 4.930 5.192 -0.262 RESID 55 (K): C 174.340 174.340 174.366 -0.026 RESID 55 (K): CA 54.190 54.190 54.907 -0.717 RESID 55 (K): CB 33.660 33.660 36.407 -2.747 RESID 55 (K): H 8.110 8.110 7.741 0.369 RESID 56 (F): N 128.540 128.540 123.325 5.215 RESID 56 (F): HA 5.170 5.170 5.032 0.138 RESID 56 (F): C 174.040 174.040 175.625 -1.585 RESID 56 (F): CA 56.140 56.140 57.388 -1.248 RESID 56 (F): CB 41.100 41.100 40.065 1.035 RESID 56 (F): H 9.420 9.420 9.255 0.165 RESID 57 (K): N 120.820 120.820 123.503 -2.683 RESID 57 (K): HA 5.030 5.030 4.649 0.381 RESID 57 (K): C 173.280 173.280 175.134 -1.854 RESID 57 (K): CA 54.190 54.190 55.197 -1.007 RESID 57 (K): CB 36.420 36.420 34.578 1.842 RESID 57 (K): H 9.060 9.060 8.897 0.163 RESID 58 (L): N 125.690 125.690 126.710 -1.020 RESID 58 (L): HA 4.950 4.950 5.015 -0.065 RESID 58 (L): C 175.180 175.180 177.023 -1.843 RESID 58 (L): CA 52.890 52.890 54.032 -1.142 RESID 58 (L): CB 42.320 42.320 42.400 -0.080 RESID 58 (L): H 8.420 8.420 8.692 -0.272 RESID 59 (V): N 125.770 125.770 121.684 4.086 RESID 59 (V): HA 4.540 4.540 4.582 -0.042 RESID 59 (V): C 174.690 174.690 174.927 -0.237 RESID 59 (V): CA 59.780 59.780 60.734 -0.954 RESID 59 (V): CB 32.950 32.950 32.860 0.090 RESID 59 (V): H 9.260 9.260 8.346 0.914 RESID 60 (T): N 119.180 119.180 114.089 5.091 RESID 60 (T): C 174.250 174.250 173.337 0.913 RESID 60 (T): CA 60.740 60.740 61.476 -0.736 RESID 60 (T): CB 65.260 65.260 70.257 -4.997 RESID 60 (T): H 8.480 8.480 8.275 0.205 RESID 61 (T): N 117.840 117.840 118.676 -0.836 RESID 61 (T): C 173.550 173.550 173.914 -0.364 RESID 61 (T): CA 59.290 59.290 60.986 -1.696 RESID 61 (T): H 8.610 8.610 8.620 -0.010 RESID 62 (K): N 122.610 122.610 124.280 -1.670 RESID 62 (K): HA 4.480 4.480 4.572 -0.092 RESID 62 (K): CA 53.750 53.750 54.518 -0.768 RESID 62 (K): H 8.380 8.380 8.333 0.047 RESID 63 (P): C 176.780 176.780 176.550 0.230 RESID 64 (R): N 116.830 116.830 120.433 -3.603 RESID 64 (R): C 177.070 177.070 174.912 2.158 RESID 64 (R): CA 57.230 57.230 55.293 1.937 RESID 64 (R): H 8.130 8.130 8.597 -0.467 RESID 65 (T): N 127.240 127.240 112.841 14.399 RESID 65 (T): C 173.780 173.780 173.794 -0.014 RESID 65 (T): CA 60.680 60.680 59.655 1.025 RESID 65 (T): H 7.370 7.370 8.250 -0.880 RESID 66 (G): N 112.840 112.840 108.105 4.735 RESID 66 (G): C 171.630 171.630 171.760 -0.130 RESID 66 (G): CA 43.610 43.610 44.991 -1.381 RESID 66 (G): H 8.760 8.760 8.228 0.532 RESID 67 (I): N 119.560 119.560 119.754 -0.194 RESID 67 (I): C 175.110 175.110 175.179 -0.069 RESID 67 (I): CA 58.220 58.220 59.978 -1.758 RESID 67 (I): H 8.310 8.310 8.367 -0.057 RESID 68 (N): N 127.190 127.190 125.953 1.237 RESID 68 (N): CA 49.840 49.840 52.159 -2.319 RESID 68 (N): H 8.750 8.750 8.146 0.604 RESID 70 (K): N 128.540 128.540 119.072 9.468 RESID 70 (K): HA 4.530 4.530 4.531 -0.001 RESID 70 (K): CA 57.270 57.270 56.297 0.973 RESID 70 (K): H 8.870 8.870 8.404 0.466 RESID 71 (T): C 174.770 174.770 173.105 1.665 RESID 71 (T): CA 60.650 60.650 60.909 -0.259 RESID 72 (K): N 116.540 116.540 120.509 -3.969 RESID 72 (K): C 174.500 174.500 176.453 -1.953 RESID 72 (K): CA 56.710 56.710 56.347 0.363 RESID 72 (K): H 8.450 8.450 8.502 -0.052 RESID 73 (Q): N 117.620 117.620 119.253 -1.633 RESID 73 (Q): HA 4.200 4.200 4.339 -0.139 RESID 73 (Q): C 174.700 174.700 174.782 -0.082 RESID 73 (Q): CA 54.250 54.250 55.313 -1.063 RESID 73 (Q): H 7.600 7.600 7.693 -0.093 RESID 74 (K): N 122.530 122.530 120.968 1.562 RESID 74 (K): C 175.840 175.840 176.323 -0.483 RESID 74 (K): CA 55.900 55.900 56.051 -0.151 RESID 74 (K): H 8.500 8.500 8.419 0.081 RESID 75 (I): N 121.120 121.120 124.009 -2.889 RESID 75 (I): HA 4.440 4.440 4.207 0.233 RESID 75 (I): C 174.000 174.000 174.793 -0.793 RESID 75 (I): CA 58.750 58.750 61.523 -2.773 RESID 75 (I): H 8.480 8.480 8.187 0.293 RESID 76 (Q): N 123.280 123.280 125.510 -2.230 RESID 76 (Q): C 174.000 174.000 174.729 -0.729 RESID 76 (Q): CA 54.220 54.220 54.652 -0.432 RESID 76 (Q): H 8.510 8.510 8.582 -0.072 RESID 77 (I): N 115.590 115.590 126.131 -10.541 RESID 77 (I): CA 60.710 60.710 58.713 1.997 RESID 77 (I): H 8.420 8.420 8.153 0.267 RESID 78 (P): C 176.070 176.070 176.010 0.060 RESID 79 (A): N 123.150 123.150 121.002 2.148 RESID 79 (A): HA 3.990 3.990 4.625 -0.635 RESID 79 (A): C 176.740 176.740 177.768 -1.028 RESID 79 (A): CA 51.670 51.670 51.525 0.145 RESID 79 (A): CB 18.710 18.710 19.890 -1.180 RESID 79 (A): H 8.490 8.490 8.356 0.134 RESID 80 (G): N 109.540 109.540 109.406 0.134 RESID 80 (G): C 172.350 172.350 172.236 0.114 RESID 80 (G): CA 43.650 43.650 44.449 -0.799 RESID 80 (G): H 7.960 7.960 8.289 -0.329 RESID 81 (K): N 120.310 120.310 118.680 1.630 RESID 81 (K): C 174.920 174.920 175.109 -0.189 RESID 81 (K): CA 54.330 54.330 54.281 0.049 RESID 81 (K): H 8.330 8.330 8.168 0.162 RESID 82 (K): N 121.710 121.710 122.824 -1.114 RESID 82 (K): HA 4.670 4.670 4.584 0.086 RESID 82 (K): C 173.360 173.360 174.468 -1.108 RESID 82 (K): CA 53.910 53.910 55.597 -1.687 RESID 82 (K): CB 35.200 35.200 36.053 -0.853 RESID 82 (K): H 8.970 8.970 8.857 0.113 RESID 83 (I): N 123.310 123.310 124.713 -1.403 RESID 83 (I): HA 4.700 4.700 4.265 0.435 RESID 83 (I): C 173.820 173.820 175.564 -1.744 RESID 83 (I): CA 60.200 60.200 61.409 -1.209 RESID 83 (I): CB 37.960 37.960 38.356 -0.397 RESID 83 (I): H 8.470 8.470 8.492 -0.022 RESID 84 (K): N 127.190 127.190 128.791 -1.601 RESID 84 (K): HA 4.700 4.700 4.694 0.006 RESID 84 (K): C 173.770 173.770 174.616 -0.846 RESID 84 (K): CA 53.260 53.260 54.852 -1.593 RESID 84 (K): CB 35.070 35.070 35.315 -0.245 RESID 84 (K): H 9.160 9.160 9.097 0.063 RESID 85 (L): N 125.120 125.120 129.113 -3.993 RESID 85 (L): HA 4.690 4.690 4.318 0.372 RESID 85 (L): C 175.520 175.520 176.501 -0.981 RESID 85 (L): CA 52.080 52.080 55.438 -3.358 RESID 85 (L): CB 43.670 43.670 42.778 0.892 RESID 85 (L): H 8.620 8.620 8.701 -0.081 RESID 86 (T): N 124.610 124.610 119.404 5.206 RESID 86 (T): HA 4.550 4.550 4.562 -0.012 RESID 86 (T): C 174.770 174.770 172.652 2.118 RESID 86 (T): CA 60.440 60.440 60.696 -0.256 RESID 86 (T): CB 68.040 68.040 71.493 -3.453 RESID 86 (T): H 8.770 8.770 8.717 0.053 RESID 87 (V): C 174.810 174.810 174.448 0.362 RESID 87 (V): CA 63.170 63.170 60.020 3.150 RESID 88 (S): N 122.640 122.640 118.604 4.036 RESID 88 (S): HA 4.470 4.470 4.787 -0.317 RESID 88 (S): CA 56.790 56.790 56.240 0.550 RESID 88 (S): H 8.330 8.330 8.562 -0.232 RESID 89 (K): C 176.560 176.560 178.004 -1.444 RESID 90 (I): N 117.640 117.640 118.833 -1.193 RESID 90 (I): HA 3.700 3.700 3.920 -0.220 RESID 90 (I): C 178.250 178.250 175.893 2.357 RESID 90 (I): CA 63.200 63.200 63.370 -0.170 RESID 90 (I): CB 36.230 36.230 38.162 -1.932 RESID 90 (I): H 7.930 7.930 7.847 0.083 RESID 91 (L): N 121.350 121.350 110.922 10.428 RESID 91 (L): HA 4.210 4.210 4.896 -0.686 RESID 91 (L): C 177.410 177.410 175.771 1.639 RESID 91 (L): CA 56.750 56.750 54.093 2.657 RESID 91 (L): CB 39.561 39.561 42.278 -2.717 RESID 91 (L): H 7.380 7.380 7.926 -0.546 RESID 92 (T): N 113.940 113.940 115.037 -1.097 RESID 92 (T): HA 3.670 3.670 4.692 -1.022 RESID 92 (T): C 176.170 176.170 174.033 2.137 RESID 92 (T): CA 66.150 66.150 62.525 3.625 RESID 92 (T): CB 66.950 66.950 69.876 -2.926 RESID 92 (T): H 7.780 7.780 7.580 0.200 RESID 93 (D): N 121.580 121.580 122.924 -1.344 RESID 93 (D): HA 4.360 4.360 4.840 -0.480 RESID 93 (D): C 178.020 178.020 175.303 2.717 RESID 93 (D): CA 56.140 56.140 53.580 2.560 RESID 93 (D): CB 38.730 38.730 41.912 -3.182 RESID 93 (D): H 8.790 8.790 7.838 0.952 RESID 94 (A): N 124.610 124.610 127.392 -2.782 RESID 94 (A): HA 4.130 4.130 3.929 0.201 RESID 94 (A): C 180.080 180.080 176.056 4.024 RESID 94 (A): CA 54.120 54.120 53.232 0.888 RESID 94 (A): CB 17.110 17.110 18.294 -1.184 RESID 94 (A): H 8.050 8.050 8.270 -0.220 RESID 95 (V): N 119.040 119.040 115.781 3.259 RESID 95 (V): HA 3.650 3.650 4.213 -0.563 RESID 95 (V): C 177.260 177.260 174.539 2.721 RESID 95 (V): CA 65.350 65.350 62.420 2.930 RESID 95 (V): CB 30.640 30.640 33.841 -3.201 RESID 95 (V): H 8.110 8.110 7.669 0.441 RESID 96 (D): N 119.550 119.550 125.332 -5.782 RESID 96 (D): HA 4.460 4.460 4.351 0.109 RESID 96 (D): C 176.710 176.710 176.268 0.442 RESID 96 (D): CA 55.790 55.790 56.711 -0.921 RESID 96 (D): CB 40.140 40.140 39.828 0.312 RESID 96 (D): H 7.970 7.970 8.656 -0.686 RESID 97 (S): N 112.600 112.600 117.022 -4.422 RESID 97 (S): HA 4.420 4.420 4.335 0.085 RESID 97 (S): CA 58.290 58.290 59.727 -1.437 RESID 97 (S): CB 62.720 62.720 64.948 -2.228 RESID 97 (S): H 7.870 7.870 8.338 -0.468 RESID 98 (H): N 122.580 122.580 121.430 1.150 RESID 98 (H): HA 4.090 4.090 4.761 -0.671 RESID 98 (H): C 173.400 173.400 172.902 0.498 RESID 98 (H): CA 57.400 57.400 55.820 1.580 RESID 98 (H): CB 29.810 29.810 31.215 -1.405 RESID 98 (H): H 7.340 7.340 7.566 -0.226 N HA C CA CB H RESID 3 (K): 0.304 ----- -0.127 -0.807 ----- -0.043 RESID 4 (I): 1.787 -0.069 -0.302 -1.093 ----- -0.088 RESID 5 (K): -0.007 ----- -1.165 -0.971 ----- -0.239 RESID 6 (S): 0.392 ----- 0.258 -1.605 ----- -0.211 RESID 7 (L): 7.084 ----- 2.706 0.132 -1.737 0.575 RESID 8 (S): 9.460 -0.108 -1.870 -1.095 0.403 0.430 RESID 9 (A): 0.178 0.148 -0.236 0.766 ----- 0.152 RESID 10 (A): -2.270 ----- 1.326 0.166 -1.051 -0.125 RESID 11 (E): 0.177 -0.178 -0.943 0.183 -0.362 -0.386 RESID 12 (Y): 4.242 ----- 2.654 -1.612 -1.027 0.877 RESID 13 (L): 2.603 0.156 0.076 1.959 0.104 1.056 RESID 14 (K): 0.516 -0.084 -0.676 -0.078 -1.153 0.443 RESID 15 (E): 0.399 -0.112 1.751 0.984 -1.637 0.891 RESID 16 (M): -1.841 0.000 2.306 4.603 2.723 -0.128 RESID 17 (A): 3.670 0.208 0.475 -0.283 -0.674 1.256 RESID 18 (D): 3.387 -0.162 0.976 0.367 -2.011 0.380 RESID 19 (E): -1.139 -0.453 2.070 2.489 -1.326 0.060 RESID 20 (T): -6.925 -0.587 1.138 0.375 1.714 0.346 RESID 21 (N): -3.589 -0.349 -2.010 0.486 -2.136 -0.190 RESID 22 (I): 7.727 -0.372 -0.187 -2.319 -1.964 -0.055 RESID 23 (K): 5.758 -0.452 4.826 0.358 -3.203 1.154 RESID 24 (V): 2.963 ----- 0.014 2.385 -3.001 -0.088 RESID 25 (Q): -2.596 ----- 0.005 -0.570 -1.691 0.253 RESID 26 (D): 0.394 0.194 -0.793 -1.341 -0.633 -1.711 RESID 27 (I): 0.985 ----- 0.223 1.456 -1.836 0.475 RESID 28 (R): -1.094 ----- -0.624 -0.437 -0.800 0.926 RESID 29 (L): 1.424 -0.129 0.269 -0.151 -0.800 -0.425 RESID 30 (V): 0.276 -0.430 -1.984 1.227 -0.649 0.380 RESID 31 (V): -0.896 -0.438 -0.451 -0.554 -0.903 0.350 RESID 32 (T): 4.612 ----- -0.866 0.244 -1.558 0.703 RESID 33 (S): 0.548 -0.027 -0.817 -0.586 -0.472 -0.292 RESID 34 (L): -2.574 ----- 1.295 0.056 0.287 1.295 RESID 35 (Q): 1.298 -0.362 -2.325 0.830 0.863 0.013 RESID 36 (K): 2.919 -0.046 -0.237 -0.129 -0.604 0.774 RESID 37 (V): 1.718 -0.273 -2.409 -0.504 ----- 0.614 RESID 38 (L): -1.083 ----- -1.274 -0.006 0.118 -0.350 RESID 39 (A): -0.083 -0.191 -1.103 -0.157 -0.596 -0.275 RESID 40 (K): -1.761 -0.820 0.171 -0.993 -2.606 0.373 RESID 41 (E): -0.533 -0.243 0.168 -0.636 -0.658 0.662 RESID 42 (L): 0.735 -0.478 -2.375 0.736 -0.894 0.680 RESID 43 (A): -1.493 -0.186 -0.342 0.065 0.583 0.352 RESID 44 (T): -2.481 0.015 -0.582 -0.159 -0.787 0.226 RESID 45 (T): 2.902 0.220 1.471 -0.626 1.214 1.240 RESID 46 (G): -1.168 ----- -1.834 0.123 ----- 0.441 RESID 47 (E): -11.594 0.895 -2.799 -1.358 3.479 -1.441 RESID 48 (V): -3.817 0.536 -3.525 -3.287 0.153 1.157 RESID 49 (R): 1.012 -0.020 -1.750 -0.253 -2.495 0.919 RESID 50 (L): 0.478 -0.240 -3.882 -2.457 -1.172 0.205 RESID 51 (F): -5.253 -0.558 -2.263 0.507 -2.437 -0.864 RESID 52 (D): -1.289 0.940 0.643 -1.258 1.484 0.472 RESID 53 (I): 4.371 -0.342 -0.277 1.540 -2.827 0.810 RESID 54 (G): -5.605 ----- -1.596 -1.383 ----- -1.212 RESID 55 (K): -1.285 -0.262 -0.026 -0.717 -2.747 0.369 RESID 56 (F): 5.215 0.138 -1.585 -1.248 1.035 0.165 RESID 57 (K): -2.683 0.381 -1.854 -1.007 1.842 0.163 RESID 58 (L): -1.020 -0.065 -1.843 -1.142 -0.080 -0.272 RESID 59 (V): 4.086 -0.042 -0.237 -0.954 0.090 0.914 RESID 60 (T): 5.091 ----- 0.913 -0.736 -4.997 0.205 RESID 61 (T): -0.836 ----- -0.364 -1.696 ----- -0.010 RESID 62 (K): -1.670 -0.092 ----- -0.768 ----- 0.047 RESID 63 (P): ----- ----- 0.230 ----- ----- ----- RESID 64 (R): -3.603 ----- 2.158 1.937 ----- -0.467 RESID 65 (T): 14.399 ----- -0.014 1.025 ----- -0.880 RESID 66 (G): 4.735 ----- -0.130 -1.381 ----- 0.532 RESID 67 (I): -0.194 ----- -0.069 -1.758 ----- -0.057 RESID 68 (N): 1.237 ----- ----- -2.319 ----- 0.604 RESID 70 (K): 9.468 -0.001 ----- 0.973 ----- 0.466 RESID 71 (T): ----- ----- 1.665 -0.259 ----- ----- RESID 72 (K): -3.969 ----- -1.953 0.363 ----- -0.052 RESID 73 (Q): -1.633 -0.139 -0.082 -1.063 ----- -0.093 RESID 74 (K): 1.562 ----- -0.483 -0.151 ----- 0.081 RESID 75 (I): -2.889 0.233 -0.793 -2.773 ----- 0.293 RESID 76 (Q): -2.230 ----- -0.729 -0.432 ----- -0.072 RESID 77 (I): -10.541 ----- ----- 1.997 ----- 0.267 RESID 78 (P): ----- ----- 0.060 ----- ----- ----- RESID 79 (A): 2.148 -0.635 -1.028 0.145 -1.180 0.134 RESID 80 (G): 0.134 ----- 0.114 -0.799 ----- -0.329 RESID 81 (K): 1.630 ----- -0.189 0.049 ----- 0.162 RESID 82 (K): -1.114 0.086 -1.108 -1.687 -0.853 0.113 RESID 83 (I): -1.403 0.435 -1.744 -1.209 -0.397 -0.022 RESID 84 (K): -1.601 0.006 -0.846 -1.593 -0.245 0.063 RESID 85 (L): -3.993 0.372 -0.981 -3.358 0.892 -0.081 RESID 86 (T): 5.206 -0.012 2.118 -0.256 -3.453 0.053 RESID 87 (V): ----- ----- 0.362 3.150 ----- ----- RESID 88 (S): 4.036 -0.317 ----- 0.550 ----- -0.232 RESID 89 (K): ----- ----- -1.444 ----- ----- ----- RESID 90 (I): -1.193 -0.220 2.357 -0.170 -1.932 0.083 RESID 91 (L): 10.428 -0.686 1.639 2.657 -2.717 -0.546 RESID 92 (T): -1.097 -1.022 2.137 3.625 -2.926 0.200 RESID 93 (D): -1.344 -0.480 2.717 2.560 -3.182 0.952 RESID 94 (A): -2.782 0.201 4.024 0.888 -1.184 -0.220 RESID 95 (V): 3.259 -0.563 2.721 2.930 -3.201 0.441 RESID 96 (D): -5.782 0.109 0.442 -0.921 0.312 -0.686 RESID 97 (S): -4.422 0.085 ----- -1.437 -2.228 -0.468 RESID 98 (H): 1.150 -0.671 0.498 1.580 -1.405 -0.226 DATA CS_STAT_INFO N RMS: 4.054 ppm Count: 91 Average Difference: -0.368 +/- 4.060 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 66 Average Difference: 0.085 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.589 ppm Count: 90 Average Difference: 0.121 +/- 1.594 ppm DATA CS_STAT_INFO CA RMS: 1.459 ppm Count: 93 Average Difference: 0.108 +/- 1.463 ppm DATA CS_STAT_INFO CB RMS: 1.815 ppm Count: 65 Average Difference: 0.941 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 91 Average Difference: -0.158 +/- 0.564 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 127.553 -1.863 RESID 2 (A): C 176.530 176.530 177.223 -0.693 RESID 2 (A): CA 51.730 51.730 52.058 -0.328 RESID 2 (A): H 8.250 8.250 8.419 -0.169 RESID 3 (K): N 121.040 121.040 121.828 -0.788 RESID 3 (K): C 175.520 175.520 176.160 -0.640 RESID 3 (K): CA 55.230 55.230 55.958 -0.728 RESID 3 (K): H 8.210 8.210 8.502 -0.292 RESID 4 (I): N 122.490 122.490 121.824 0.666 RESID 4 (I): HA 4.180 4.180 4.258 -0.078 RESID 4 (I): C 174.950 174.950 175.899 -0.949 RESID 4 (I): CA 59.870 59.870 60.822 -0.952 RESID 4 (I): H 8.170 8.170 8.145 0.025 RESID 5 (K): N 126.600 126.600 126.019 0.581 RESID 5 (K): C 174.330 174.330 176.241 -1.911 RESID 5 (K): CA 55.060 55.060 55.942 -0.882 RESID 5 (K): H 8.320 8.320 8.399 -0.079 RESID 6 (S): N 118.400 118.400 120.868 -2.468 RESID 6 (S): C 174.220 174.220 174.081 0.139 RESID 6 (S): CA 56.300 56.300 59.068 -2.768 RESID 6 (S): H 8.200 8.200 8.556 -0.356 RESID 7 (L): N 125.400 125.400 122.105 3.295 RESID 7 (L): C 177.730 177.730 175.257 2.473 RESID 7 (L): CA 54.950 54.950 54.755 0.195 RESID 7 (L): CB 42.000 42.000 43.259 -1.259 RESID 7 (L): H 9.050 9.050 8.390 0.660 RESID 8 (S): N 124.870 124.870 114.920 9.950 RESID 8 (S): HA 4.510 4.510 4.644 -0.134 RESID 8 (S): C 173.810 173.810 175.182 -1.372 RESID 8 (S): CA 56.740 56.740 58.290 -1.550 RESID 8 (S): CB 64.390 64.390 63.612 0.778 RESID 8 (S): H 9.140 9.140 8.555 0.585 RESID 9 (A): N 124.340 124.340 124.681 -0.341 RESID 9 (A): HA 4.400 4.400 4.501 -0.101 RESID 9 (A): C 178.940 178.940 179.438 -0.498 RESID 9 (A): CA 54.940 54.940 54.034 0.906 RESID 9 (A): H 8.710 8.710 8.413 0.297 RESID 10 (A): N 117.990 117.990 122.103 -4.113 RESID 10 (A): C 180.600 180.600 179.497 1.103 RESID 10 (A): CA 54.380 54.380 54.615 -0.235 RESID 10 (A): CB 17.240 17.240 18.354 -1.114 RESID 10 (A): H 8.380 8.380 8.511 -0.131 RESID 11 (E): N 118.900 118.900 118.650 0.250 RESID 11 (E): HA 4.040 4.040 4.086 -0.046 RESID 11 (E): C 177.770 177.770 178.764 -0.994 RESID 11 (E): CA 58.210 58.210 58.604 -0.394 RESID 11 (E): CB 29.310 29.310 29.340 -0.030 RESID 11 (E): H 7.780 7.780 8.136 -0.356 RESID 12 (Y): N 125.590 125.590 121.242 4.348 RESID 12 (Y): C 179.280 179.280 177.323 1.957 RESID 12 (Y): CA 59.690 59.690 60.901 -1.211 RESID 12 (Y): CB 37.530 37.530 38.517 -0.987 RESID 12 (Y): H 8.800 8.800 7.637 1.163 RESID 13 (L): N 118.240 118.240 118.178 0.062 RESID 13 (L): HA 4.130 4.130 3.968 0.162 RESID 13 (L): C 177.790 177.790 178.648 -0.858 RESID 13 (L): CA 58.180 58.180 56.718 1.462 RESID 13 (L): CB 41.290 41.290 41.209 0.081 RESID 13 (L): H 8.770 8.770 8.042 0.728 RESID 14 (K): N 118.870 118.870 118.148 0.722 RESID 14 (K): HA 3.980 3.980 4.102 -0.122 RESID 14 (K): C 177.090 177.090 177.213 -0.123 RESID 14 (K): CA 58.610 58.610 58.283 0.327 RESID 14 (K): CB 31.220 31.220 32.271 -1.051 RESID 14 (K): H 7.790 7.790 7.366 0.424 RESID 15 (E): N 119.560 119.560 117.962 1.598 RESID 15 (E): HA 4.050 4.050 4.310 -0.260 RESID 15 (E): C 179.660 179.660 176.229 3.431 RESID 15 (E): CA 59.260 59.260 56.294 2.966 RESID 15 (E): CB 28.010 28.010 29.870 -1.860 RESID 15 (E): H 8.330 8.330 7.518 0.812 RESID 16 (M): N 116.760 116.760 118.713 -1.953 RESID 16 (M): HA 4.420 4.420 4.527 -0.107 RESID 16 (M): C 178.960 178.960 176.419 2.541 RESID 16 (M): CA 58.200 58.200 55.634 2.566 RESID 16 (M): CB 34.370 34.370 33.001 1.369 RESID 16 (M): H 7.940 7.940 7.348 0.592 RESID 17 (A): N 128.000 128.000 122.448 5.552 RESID 17 (A): HA 4.210 4.210 4.104 0.106 RESID 17 (A): C 179.620 179.620 177.611 2.009 RESID 17 (A): CA 54.760 54.760 53.997 0.763 RESID 17 (A): CB 17.750 17.750 18.076 -0.326 RESID 17 (A): H 8.820 8.820 8.122 0.698 RESID 18 (D): N 119.660 119.660 116.660 3.000 RESID 18 (D): HA 4.420 4.420 4.585 -0.165 RESID 18 (D): C 177.750 177.750 176.441 1.309 RESID 18 (D): CA 55.790 55.790 55.149 0.641 RESID 18 (D): CB 38.980 38.980 40.873 -1.893 RESID 18 (D): H 8.770 8.770 8.152 0.618 RESID 19 (E): N 117.150 117.150 119.902 -2.752 RESID 19 (E): HA 4.190 4.190 4.533 -0.343 RESID 19 (E): C 177.540 177.540 175.052 2.488 RESID 19 (E): CA 57.750 57.750 56.931 0.819 RESID 19 (E): CB 29.360 29.360 30.126 -0.766 RESID 19 (E): H 7.620 7.620 8.152 -0.532 RESID 20 (T): N 105.730 105.730 112.788 -7.058 RESID 20 (T): HA 4.120 4.120 4.903 -0.783 RESID 20 (T): C 174.800 174.800 173.900 0.900 RESID 20 (T): CA 62.200 62.200 60.932 1.268 RESID 20 (T): CB 70.870 70.870 68.916 1.954 RESID 20 (T): H 7.900 7.900 8.323 -0.423 RESID 21 (N): N 116.950 116.950 120.724 -3.774 RESID 21 (N): HA 4.390 4.390 4.769 -0.379 RESID 21 (N): C 173.060 173.060 176.271 -3.211 RESID 21 (N): CA 54.210 54.210 52.980 1.230 RESID 21 (N): CB 36.870 36.870 38.387 -1.517 RESID 21 (N): H 8.460 8.460 8.328 0.132 RESID 22 (I): N 121.830 121.830 116.280 5.550 RESID 22 (I): HA 4.140 4.140 4.456 -0.316 RESID 22 (I): C 174.780 174.780 175.122 -0.342 RESID 22 (I): CA 59.100 59.100 61.899 -2.799 RESID 22 (I): CB 37.060 37.060 38.182 -1.122 RESID 22 (I): H 7.680 7.680 8.072 -0.392 RESID 23 (K): N 124.750 124.750 118.438 6.312 RESID 23 (K): HA 4.140 4.140 4.530 -0.390 RESID 23 (K): C 178.550 178.550 174.270 4.280 RESID 23 (K): CA 55.940 55.940 55.174 0.766 RESID 23 (K): CB 31.670 31.670 35.226 -3.556 RESID 23 (K): H 8.510 8.510 7.280 1.230 RESID 24 (V): N 122.570 122.570 120.729 1.841 RESID 24 (V): C 176.350 176.350 175.207 1.143 RESID 24 (V): CA 66.090 66.090 64.187 1.903 RESID 24 (V): CB 30.640 30.640 33.766 -3.126 RESID 24 (V): H 8.800 8.800 8.775 0.025 RESID 25 (Q): N 117.730 117.730 118.201 -0.471 RESID 25 (Q): C 177.420 177.420 177.590 -0.170 RESID 25 (Q): CA 58.500 58.500 57.509 0.991 RESID 25 (Q): CB 26.800 26.800 28.873 -2.073 RESID 25 (Q): H 8.950 8.950 8.345 0.605 RESID 26 (D): N 120.360 120.360 121.553 -1.193 RESID 26 (D): HA 4.610 4.610 4.516 0.094 RESID 26 (D): C 177.320 177.320 178.255 -0.935 RESID 26 (D): CA 55.980 55.980 56.638 -0.658 RESID 26 (D): CB 39.240 39.240 40.157 -0.917 RESID 26 (D): H 7.100 7.100 8.706 -1.606 RESID 27 (I): N 120.730 120.730 119.538 1.192 RESID 27 (I): C 177.470 177.470 177.460 0.010 RESID 27 (I): CA 65.110 65.110 63.686 1.424 RESID 27 (I): CB 35.840 35.840 37.039 -1.199 RESID 27 (I): H 7.950 7.950 8.103 -0.153 RESID 28 (R): N 118.340 118.340 119.387 -1.047 RESID 28 (R): C 178.150 178.150 178.550 -0.400 RESID 28 (R): CA 59.040 59.040 59.434 -0.394 RESID 28 (R): CB 28.910 28.910 30.028 -1.118 RESID 28 (R): H 8.640 8.640 7.565 1.075 RESID 29 (L): N 119.800 119.800 118.890 0.910 RESID 29 (L): HA 4.050 4.050 4.203 -0.153 RESID 29 (L): C 178.970 178.970 178.369 0.601 RESID 29 (L): CA 57.150 57.150 57.488 -0.338 RESID 29 (L): CB 40.840 40.840 41.780 -0.940 RESID 29 (L): H 7.340 7.340 7.993 -0.653 RESID 30 (V): N 120.200 120.200 119.720 0.480 RESID 30 (V): HA 3.410 3.410 3.742 -0.332 RESID 30 (V): C 176.580 176.580 177.863 -1.283 RESID 30 (V): CA 66.490 66.490 65.756 0.734 RESID 30 (V): CB 30.390 30.390 31.355 -0.965 RESID 30 (V): H 7.930 7.930 7.148 0.782 RESID 31 (V): N 119.110 119.110 119.811 -0.701 RESID 31 (V): HA 3.210 3.210 3.590 -0.380 RESID 31 (V): C 177.750 177.750 178.096 -0.346 RESID 31 (V): CA 66.040 66.040 66.644 -0.604 RESID 31 (V): CB 29.870 29.870 31.474 -1.604 RESID 31 (V): H 8.520 8.520 7.789 0.731 RESID 32 (T): N 118.400 118.400 113.976 4.424 RESID 32 (T): C 175.680 175.680 175.944 -0.264 RESID 32 (T): CA 66.440 66.440 65.999 0.441 RESID 32 (T): CB 67.470 67.470 68.476 -1.006 RESID 32 (T): H 8.220 8.220 7.773 0.447 RESID 33 (S): N 118.470 118.470 117.792 0.678 RESID 33 (S): HA 4.330 4.330 4.236 0.094 RESID 33 (S): C 175.560 175.560 175.992 -0.432 RESID 33 (S): CA 60.860 60.860 61.602 -0.743 RESID 33 (S): CB 62.720 62.720 62.897 -0.177 RESID 33 (S): H 7.820 7.820 7.823 -0.003 RESID 34 (L): N 120.790 120.790 122.175 -1.385 RESID 34 (L): C 180.120 180.120 178.795 1.325 RESID 34 (L): CA 58.680 58.680 57.500 1.180 RESID 34 (L): CB 41.870 41.870 41.665 0.205 RESID 34 (L): H 8.940 8.940 7.456 1.484 RESID 35 (Q): N 117.680 117.680 118.257 -0.577 RESID 35 (Q): HA 3.800 3.800 3.939 -0.139 RESID 35 (Q): C 176.160 176.160 178.583 -2.423 RESID 35 (Q): CA 58.910 58.910 58.452 0.458 RESID 35 (Q): CB 29.040 29.040 27.756 1.284 RESID 35 (Q): H 7.670 7.670 8.299 -0.629 RESID 36 (K): N 124.070 124.070 118.970 5.100 RESID 36 (K): HA 4.000 4.000 4.156 -0.156 RESID 36 (K): C 178.720 178.720 178.966 -0.246 RESID 36 (K): CA 59.100 59.100 58.936 0.164 RESID 36 (K): CB 31.480 31.480 32.464 -0.984 RESID 36 (K): H 8.100 8.100 7.551 0.549 RESID 37 (V): N 120.470 120.470 119.434 1.036 RESID 37 (V): HA 3.420 3.420 3.717 -0.297 RESID 37 (V): C 176.250 176.250 177.338 -1.088 RESID 37 (V): CA 65.610 65.610 65.309 0.301 RESID 37 (V): H 8.560 8.560 7.171 1.389 RESID 38 (L): N 119.990 119.990 121.091 -1.101 RESID 38 (L): C 176.920 176.920 178.428 -1.508 RESID 38 (L): CA 57.720 57.720 58.028 -0.308 RESID 38 (L): CB 41.040 41.040 41.074 -0.034 RESID 38 (L): H 7.120 7.120 7.488 -0.368 RESID 39 (A): N 117.870 117.870 120.474 -2.604 RESID 39 (A): HA 3.780 3.780 3.848 -0.068 RESID 39 (A): C 177.770 177.770 179.848 -2.078 RESID 39 (A): CA 53.910 53.910 55.137 -1.227 RESID 39 (A): CB 17.370 17.370 18.008 -0.637 RESID 39 (A): H 7.540 7.540 7.802 -0.262 RESID 40 (K): N 117.340 117.340 118.291 -0.951 RESID 40 (K): HA 3.220 3.220 4.077 -0.857 RESID 40 (K): C 179.390 179.390 178.890 0.500 RESID 40 (K): CA 58.170 58.170 59.269 -1.099 RESID 40 (K): CB 29.750 29.750 32.522 -2.772 RESID 40 (K): H 7.760 7.760 7.550 0.210 RESID 41 (E): N 119.510 119.510 121.458 -1.948 RESID 41 (E): HA 3.900 3.900 4.185 -0.285 RESID 41 (E): C 179.390 179.390 179.021 0.369 RESID 41 (E): CA 57.850 57.850 58.624 -0.774 RESID 41 (E): CB 28.720 28.720 29.367 -0.647 RESID 41 (E): H 8.810 8.810 7.707 1.103 RESID 42 (L): N 120.430 120.430 118.929 1.501 RESID 42 (L): HA 3.670 3.670 4.543 -0.873 RESID 42 (L): C 176.370 176.370 179.446 -3.076 RESID 42 (L): CA 57.650 57.650 57.225 0.425 RESID 42 (L): CB 41.040 41.040 42.003 -0.963 RESID 42 (L): H 8.200 8.200 8.627 -0.427 RESID 43 (A): N 117.000 117.000 119.052 -2.052 RESID 43 (A): HA 4.030 4.030 4.259 -0.229 RESID 43 (A): C 177.510 177.510 178.031 -0.521 RESID 43 (A): CA 53.130 53.130 53.709 -0.579 RESID 43 (A): CB 19.230 19.230 18.811 0.419 RESID 43 (A): H 7.850 7.850 7.525 0.325 RESID 44 (T): N 107.520 107.520 109.150 -1.630 RESID 44 (T): HA 4.370 4.370 4.386 -0.016 RESID 44 (T): C 174.160 174.160 175.061 -0.901 RESID 44 (T): CA 61.030 61.030 61.056 -0.027 RESID 44 (T): CB 69.200 69.200 69.416 -0.216 RESID 44 (T): H 7.570 7.570 7.256 0.314 RESID 45 (T): N 120.020 120.020 115.579 4.441 RESID 45 (T): HA 4.170 4.170 4.021 0.149 RESID 45 (T): C 175.160 175.160 174.120 1.040 RESID 45 (T): CA 63.160 63.160 64.026 -0.866 RESID 45 (T): CB 68.750 68.750 67.168 1.582 RESID 45 (T): H 8.690 8.690 7.812 0.878 RESID 46 (G): N 108.110 108.110 108.546 -0.436 RESID 46 (G): C 171.890 171.890 172.301 -0.411 RESID 46 (G): CA 44.600 44.600 44.168 0.432 RESID 46 (G): H 8.300 8.300 7.910 0.390 RESID 47 (E): N 115.320 115.320 124.806 -9.486 RESID 47 (E): HA 5.330 5.330 4.472 0.858 RESID 47 (E): C 173.280 173.280 175.940 -2.660 RESID 47 (E): CA 54.060 54.060 55.874 -1.814 RESID 47 (E): CB 32.280 32.280 30.680 1.600 RESID 47 (E): H 7.210 7.210 8.573 -1.363 RESID 48 (V): N 118.460 118.460 129.016 -10.556 RESID 48 (V): HA 4.450 4.450 4.336 0.114 RESID 48 (V): C 171.500 171.500 174.944 -3.444 RESID 48 (V): CA 60.080 60.080 60.999 -0.919 RESID 48 (V): CB 32.510 32.510 31.528 0.982 RESID 48 (V): H 8.810 8.810 8.174 0.636 RESID 49 (R): N 129.960 129.960 127.768 2.192 RESID 49 (R): HA 4.700 4.700 4.457 0.243 RESID 49 (R): C 173.520 173.520 176.105 -2.585 RESID 49 (R): CA 54.960 54.960 56.308 -1.348 RESID 49 (R): CB 29.170 29.170 31.124 -1.954 RESID 49 (R): H 9.510 9.510 8.656 0.854 RESID 50 (L): N 129.550 129.550 126.459 3.091 RESID 50 (L): HA 4.440 4.440 4.709 -0.269 RESID 50 (L): C 171.890 171.890 175.536 -3.646 RESID 50 (L): CA 51.100 51.100 53.507 -2.407 RESID 50 (L): CB 41.740 41.740 43.042 -1.302 RESID 50 (L): H 8.960 8.960 9.265 -0.305 RESID 51 (F): N 122.720 122.720 124.712 -1.992 RESID 51 (F): HA 3.750 3.750 4.311 -0.561 RESID 51 (F): C 173.520 173.520 176.123 -2.603 RESID 51 (F): CA 59.750 59.750 59.797 -0.047 RESID 51 (F): CB 36.610 36.610 39.252 -2.642 RESID 51 (F): H 7.960 7.960 8.502 -0.542 RESID 52 (D): N 122.670 122.670 123.691 -1.021 RESID 52 (D): HA 5.070 5.070 3.927 1.143 RESID 52 (D): C 175.160 175.160 174.852 0.308 RESID 52 (D): CA 53.380 53.380 54.689 -1.309 RESID 52 (D): CB 39.950 39.950 38.834 1.116 RESID 52 (D): H 8.690 8.690 7.830 0.860 RESID 53 (I): N 121.190 121.190 119.499 1.691 RESID 53 (I): HA 3.980 3.980 4.112 -0.132 RESID 53 (I): C 174.950 174.950 175.651 -0.701 RESID 53 (I): CA 63.530 63.530 62.893 0.637 RESID 53 (I): CB 37.000 37.000 38.973 -1.973 RESID 53 (I): H 8.710 8.710 7.946 0.764 RESID 54 (G): N 101.400 101.400 106.028 -4.628 RESID 54 (G): C 169.840 169.840 171.708 -1.868 RESID 54 (G): CA 43.740 43.740 44.414 -0.674 RESID 54 (G): H 6.690 6.690 7.776 -1.086 RESID 55 (K): N 119.440 119.440 118.525 0.915 RESID 55 (K): HA 4.930 4.930 5.486 -0.556 RESID 55 (K): C 174.340 174.340 175.322 -0.982 RESID 55 (K): CA 54.190 54.190 54.121 0.069 RESID 55 (K): CB 33.660 33.660 36.512 -2.852 RESID 55 (K): H 8.110 8.110 8.199 -0.089 RESID 56 (F): N 128.540 128.540 122.855 5.685 RESID 56 (F): HA 5.170 5.170 4.744 0.426 RESID 56 (F): C 174.040 174.040 175.105 -1.065 RESID 56 (F): CA 56.140 56.140 57.726 -1.586 RESID 56 (F): CB 41.100 41.100 39.688 1.412 RESID 56 (F): H 9.420 9.420 8.946 0.474 RESID 57 (K): N 120.820 120.820 125.646 -4.826 RESID 57 (K): HA 5.030 5.030 4.688 0.342 RESID 57 (K): C 173.280 173.280 174.793 -1.513 RESID 57 (K): CA 54.190 54.190 55.278 -1.088 RESID 57 (K): CB 36.420 36.420 34.504 1.916 RESID 57 (K): H 9.060 9.060 8.339 0.721 RESID 58 (L): N 125.690 125.690 125.667 0.023 RESID 58 (L): HA 4.950 4.950 5.332 -0.382 RESID 58 (L): C 175.180 175.180 177.125 -1.945 RESID 58 (L): CA 52.890 52.890 53.967 -1.077 RESID 58 (L): CB 42.320 42.320 43.534 -1.214 RESID 58 (L): H 8.420 8.420 8.553 -0.133 RESID 59 (V): N 125.770 125.770 118.873 6.897 RESID 59 (V): HA 4.540 4.540 4.721 -0.181 RESID 59 (V): C 174.690 174.690 174.255 0.435 RESID 59 (V): CA 59.780 59.780 60.059 -0.279 RESID 59 (V): CB 32.950 32.950 35.688 -2.738 RESID 59 (V): H 9.260 9.260 8.910 0.350 RESID 60 (T): N 119.180 119.180 118.645 0.535 RESID 60 (T): C 174.250 174.250 174.449 -0.199 RESID 60 (T): CA 60.740 60.740 60.744 -0.004 RESID 60 (T): CB 65.260 65.260 69.280 -4.020 RESID 60 (T): H 8.480 8.480 8.243 0.237 RESID 61 (T): N 117.840 117.840 119.578 -1.738 RESID 61 (T): C 173.550 173.550 174.418 -0.868 RESID 61 (T): CA 59.290 59.290 61.062 -1.772 RESID 61 (T): H 8.610 8.610 8.814 -0.204 RESID 62 (K): N 122.610 122.610 124.005 -1.395 RESID 62 (K): HA 4.480 4.480 4.608 -0.128 RESID 62 (K): CA 53.750 53.750 54.479 -0.729 RESID 62 (K): H 8.380 8.380 8.471 -0.091 RESID 63 (P): C 176.780 176.780 176.139 0.641 RESID 64 (R): N 116.830 116.830 116.269 0.561 RESID 64 (R): C 177.070 177.070 174.297 2.773 RESID 64 (R): CA 57.230 57.230 55.352 1.878 RESID 64 (R): H 8.130 8.130 8.606 -0.476 RESID 65 (T): N 127.240 127.240 115.303 11.937 RESID 65 (T): C 173.780 173.780 173.631 0.149 RESID 65 (T): CA 60.680 60.680 59.993 0.687 RESID 65 (T): H 7.370 7.370 8.365 -0.995 RESID 66 (G): N 112.840 112.840 113.895 -1.055 RESID 66 (G): C 171.630 171.630 172.136 -0.506 RESID 66 (G): CA 43.610 43.610 43.465 0.145 RESID 66 (G): H 8.760 8.760 8.917 -0.157 RESID 67 (I): N 119.560 119.560 119.069 0.491 RESID 67 (I): C 175.110 175.110 175.272 -0.162 RESID 67 (I): CA 58.220 58.220 60.199 -1.979 RESID 67 (I): H 8.310 8.310 8.280 0.030 RESID 68 (N): N 127.190 127.190 124.282 2.908 RESID 68 (N): CA 49.840 49.840 52.183 -2.343 RESID 68 (N): H 8.750 8.750 8.241 0.509 RESID 70 (K): N 128.540 128.540 119.012 9.528 RESID 70 (K): HA 4.530 4.530 4.371 0.159 RESID 70 (K): CA 57.270 57.270 57.048 0.222 RESID 70 (K): H 8.870 8.870 8.565 0.305 RESID 71 (T): C 174.770 174.770 173.943 0.827 RESID 71 (T): CA 60.650 60.650 60.062 0.588 RESID 72 (K): N 116.540 116.540 119.742 -3.202 RESID 72 (K): C 174.500 174.500 176.396 -1.896 RESID 72 (K): CA 56.710 56.710 56.629 0.081 RESID 72 (K): H 8.450 8.450 8.311 0.139 RESID 73 (Q): N 117.620 117.620 120.367 -2.747 RESID 73 (Q): HA 4.200 4.200 4.158 0.042 RESID 73 (Q): C 174.700 174.700 175.671 -0.971 RESID 73 (Q): CA 54.250 54.250 56.404 -2.154 RESID 73 (Q): H 7.600 7.600 7.810 -0.210 RESID 74 (K): N 122.530 122.530 123.538 -1.008 RESID 74 (K): C 175.840 175.840 176.724 -0.884 RESID 74 (K): CA 55.900 55.900 56.533 -0.633 RESID 74 (K): H 8.500 8.500 8.351 0.149 RESID 75 (I): N 121.120 121.120 124.611 -3.491 RESID 75 (I): HA 4.440 4.440 4.386 0.054 RESID 75 (I): C 174.000 174.000 174.691 -0.691 RESID 75 (I): CA 58.750 58.750 60.310 -1.560 RESID 75 (I): H 8.480 8.480 8.920 -0.440 RESID 76 (Q): N 123.280 123.280 124.145 -0.865 RESID 76 (Q): C 174.000 174.000 174.993 -0.993 RESID 76 (Q): CA 54.220 54.220 54.135 0.086 RESID 76 (Q): H 8.510 8.510 8.569 -0.059 RESID 77 (I): N 115.590 115.590 126.590 -11.000 RESID 77 (I): CA 60.710 60.710 58.682 2.028 RESID 77 (I): H 8.420 8.420 8.859 -0.439 RESID 78 (P): C 176.070 176.070 175.850 0.220 RESID 79 (A): N 123.150 123.150 123.055 0.095 RESID 79 (A): HA 3.990 3.990 4.386 -0.396 RESID 79 (A): C 176.740 176.740 177.058 -0.318 RESID 79 (A): CA 51.670 51.670 51.964 -0.294 RESID 79 (A): CB 18.710 18.710 19.676 -0.966 RESID 79 (A): H 8.490 8.490 8.329 0.161 RESID 80 (G): N 109.540 109.540 110.021 -0.481 RESID 80 (G): C 172.350 172.350 172.412 -0.062 RESID 80 (G): CA 43.650 43.650 44.276 -0.626 RESID 80 (G): H 7.960 7.960 8.285 -0.325 RESID 81 (K): N 120.310 120.310 116.884 3.426 RESID 81 (K): C 174.920 174.920 174.811 0.109 RESID 81 (K): CA 54.330 54.330 55.280 -0.950 RESID 81 (K): H 8.330 8.330 8.287 0.043 RESID 82 (K): N 121.710 121.710 117.768 3.942 RESID 82 (K): HA 4.670 4.670 4.691 -0.021 RESID 82 (K): C 173.360 173.360 174.497 -1.137 RESID 82 (K): CA 53.910 53.910 55.323 -1.413 RESID 82 (K): CB 35.200 35.200 35.610 -0.410 RESID 82 (K): H 8.970 8.970 8.879 0.091 RESID 83 (I): N 123.310 123.310 121.888 1.422 RESID 83 (I): HA 4.700 4.700 4.841 -0.141 RESID 83 (I): C 173.820 173.820 176.439 -2.619 RESID 83 (I): CA 60.200 60.200 61.121 -0.921 RESID 83 (I): CB 37.960 37.960 39.317 -1.357 RESID 83 (I): H 8.470 8.470 8.603 -0.133 RESID 84 (K): N 127.190 127.190 123.629 3.561 RESID 84 (K): HA 4.700 4.700 4.689 0.011 RESID 84 (K): C 173.770 173.770 174.318 -0.548 RESID 84 (K): CA 53.260 53.260 54.671 -1.411 RESID 84 (K): CB 35.070 35.070 35.506 -0.436 RESID 84 (K): H 9.160 9.160 8.958 0.202 RESID 85 (L): N 125.120 125.120 125.981 -0.861 RESID 85 (L): HA 4.690 4.690 4.283 0.407 RESID 85 (L): C 175.520 175.520 176.190 -0.670 RESID 85 (L): CA 52.080 52.080 54.220 -2.140 RESID 85 (L): CB 43.670 43.670 43.213 0.457 RESID 85 (L): H 8.620 8.620 8.542 0.078 RESID 86 (T): N 124.610 124.610 120.786 3.824 RESID 86 (T): HA 4.550 4.550 4.572 -0.022 RESID 86 (T): C 174.770 174.770 173.493 1.277 RESID 86 (T): CA 60.440 60.440 61.256 -0.816 RESID 86 (T): CB 68.040 68.040 68.864 -0.824 RESID 86 (T): H 8.770 8.770 8.278 0.492 RESID 87 (V): C 174.810 174.810 175.247 -0.437 RESID 87 (V): CA 63.170 63.170 59.553 3.617 RESID 88 (S): N 122.640 122.640 118.489 4.151 RESID 88 (S): HA 4.470 4.470 4.601 -0.131 RESID 88 (S): CA 56.790 56.790 56.923 -0.133 RESID 88 (S): H 8.330 8.330 8.534 -0.204 RESID 89 (K): C 176.560 176.560 177.666 -1.106 RESID 90 (I): N 117.640 117.640 119.247 -1.607 RESID 90 (I): HA 3.700 3.700 4.076 -0.376 RESID 90 (I): C 178.250 178.250 175.312 2.938 RESID 90 (I): CA 63.200 63.200 61.883 1.317 RESID 90 (I): CB 36.230 36.230 38.203 -1.973 RESID 90 (I): H 7.930 7.930 7.566 0.364 RESID 91 (L): N 121.350 121.350 112.266 9.084 RESID 91 (L): HA 4.210 4.210 5.154 -0.944 RESID 91 (L): C 177.410 177.410 175.632 1.778 RESID 91 (L): CA 56.750 56.750 53.616 3.134 RESID 91 (L): CB 39.561 39.561 41.913 -2.352 RESID 91 (L): H 7.380 7.380 7.971 -0.591 RESID 92 (T): N 113.940 113.940 115.641 -1.701 RESID 92 (T): HA 3.670 3.670 4.808 -1.138 RESID 92 (T): C 176.170 176.170 173.101 3.069 RESID 92 (T): CA 66.150 66.150 62.833 3.317 RESID 92 (T): CB 66.950 66.950 70.052 -3.102 RESID 92 (T): H 7.780 7.780 7.668 0.112 RESID 93 (D): N 121.580 121.580 123.246 -1.666 RESID 93 (D): HA 4.360 4.360 4.891 -0.531 RESID 93 (D): C 178.020 178.020 175.996 2.024 RESID 93 (D): CA 56.140 56.140 52.857 3.283 RESID 93 (D): CB 38.730 38.730 41.588 -2.858 RESID 93 (D): H 8.790 8.790 7.948 0.842 RESID 94 (A): N 124.610 124.610 127.955 -3.345 RESID 94 (A): HA 4.130 4.130 3.832 0.298 RESID 94 (A): C 180.080 180.080 176.242 3.838 RESID 94 (A): CA 54.120 54.120 53.405 0.715 RESID 94 (A): CB 17.110 17.110 18.072 -0.962 RESID 94 (A): H 8.050 8.050 8.506 -0.456 RESID 95 (V): N 119.040 119.040 118.310 0.730 RESID 95 (V): HA 3.650 3.650 4.314 -0.664 RESID 95 (V): C 177.260 177.260 174.830 2.430 RESID 95 (V): CA 65.350 65.350 60.976 4.374 RESID 95 (V): CB 30.640 30.640 33.772 -3.131 RESID 95 (V): H 8.110 8.110 7.618 0.492 RESID 96 (D): N 119.550 119.550 125.041 -5.491 RESID 96 (D): HA 4.460 4.460 4.195 0.265 RESID 96 (D): C 176.710 176.710 176.546 0.164 RESID 96 (D): CA 55.790 55.790 57.090 -1.300 RESID 96 (D): CB 40.140 40.140 39.713 0.427 RESID 96 (D): H 7.970 7.970 8.833 -0.863 RESID 97 (S): N 112.600 112.600 117.705 -5.105 RESID 97 (S): HA 4.420 4.420 4.303 0.117 RESID 97 (S): CA 58.290 58.290 59.984 -1.694 RESID 97 (S): CB 62.720 62.720 64.650 -1.929 RESID 97 (S): H 7.870 7.870 8.117 -0.247 RESID 98 (H): N 122.580 122.580 121.641 0.939 RESID 98 (H): HA 4.090 4.090 4.834 -0.744 RESID 98 (H): C 173.400 173.400 172.975 0.425 RESID 98 (H): CA 57.400 57.400 55.780 1.620 RESID 98 (H): CB 29.810 29.810 31.125 -1.315 RESID 98 (H): H 7.340 7.340 7.532 -0.192 N HA C CA CB H RESID 3 (K): -0.788 ----- -0.640 -0.728 ----- -0.292 RESID 4 (I): 0.666 -0.078 -0.949 -0.952 ----- 0.025 RESID 5 (K): 0.581 ----- -1.911 -0.882 ----- -0.079 RESID 6 (S): -2.468 ----- 0.139 -2.768 ----- -0.356 RESID 7 (L): 3.295 ----- 2.473 0.195 -1.259 0.660 RESID 8 (S): 9.950 -0.134 -1.372 -1.550 0.778 0.585 RESID 9 (A): -0.341 -0.101 -0.498 0.906 ----- 0.297 RESID 10 (A): -4.113 ----- 1.103 -0.235 -1.114 -0.131 RESID 11 (E): 0.250 -0.046 -0.994 -0.394 -0.030 -0.356 RESID 12 (Y): 4.348 ----- 1.957 -1.211 -0.987 1.163 RESID 13 (L): 0.062 0.162 -0.858 1.462 0.081 0.728 RESID 14 (K): 0.722 -0.122 -0.123 0.327 -1.051 0.424 RESID 15 (E): 1.598 -0.260 3.431 2.966 -1.860 0.812 RESID 16 (M): -1.953 -0.107 2.541 2.566 1.369 0.592 RESID 17 (A): 5.552 0.106 2.009 0.763 -0.326 0.698 RESID 18 (D): 3.000 -0.165 1.309 0.641 -1.893 0.618 RESID 19 (E): -2.752 -0.343 2.488 0.819 -0.766 -0.532 RESID 20 (T): -7.058 -0.783 0.900 1.268 1.954 -0.423 RESID 21 (N): -3.774 -0.379 -3.211 1.230 -1.517 0.132 RESID 22 (I): 5.550 -0.316 -0.342 -2.799 -1.122 -0.392 RESID 23 (K): 6.312 -0.390 4.280 0.766 -3.556 1.230 RESID 24 (V): 1.841 ----- 1.143 1.903 -3.126 0.025 RESID 25 (Q): -0.471 ----- -0.170 0.991 -2.073 0.605 RESID 26 (D): -1.193 0.094 -0.935 -0.658 -0.917 -1.606 RESID 27 (I): 1.192 ----- 0.010 1.424 -1.199 -0.153 RESID 28 (R): -1.047 ----- -0.400 -0.394 -1.118 1.075 RESID 29 (L): 0.910 -0.153 0.601 -0.338 -0.940 -0.653 RESID 30 (V): 0.480 -0.332 -1.283 0.734 -0.965 0.782 RESID 31 (V): -0.701 -0.380 -0.346 -0.604 -1.604 0.731 RESID 32 (T): 4.424 ----- -0.264 0.441 -1.006 0.447 RESID 33 (S): 0.678 0.094 -0.432 -0.743 -0.177 -0.003 RESID 34 (L): -1.385 ----- 1.325 1.180 0.205 1.484 RESID 35 (Q): -0.577 -0.139 -2.423 0.458 1.284 -0.629 RESID 36 (K): 5.100 -0.156 -0.246 0.164 -0.984 0.549 RESID 37 (V): 1.036 -0.297 -1.088 0.301 ----- 1.389 RESID 38 (L): -1.101 ----- -1.508 -0.308 -0.034 -0.368 RESID 39 (A): -2.604 -0.068 -2.078 -1.227 -0.637 -0.262 RESID 40 (K): -0.951 -0.857 0.500 -1.099 -2.772 0.210 RESID 41 (E): -1.948 -0.285 0.369 -0.774 -0.647 1.103 RESID 42 (L): 1.501 -0.873 -3.076 0.425 -0.963 -0.427 RESID 43 (A): -2.052 -0.229 -0.521 -0.579 0.419 0.325 RESID 44 (T): -1.630 -0.016 -0.901 -0.027 -0.216 0.314 RESID 45 (T): 4.441 0.149 1.040 -0.866 1.582 0.878 RESID 46 (G): -0.436 ----- -0.411 0.432 ----- 0.390 RESID 47 (E): -9.486 0.858 -2.660 -1.814 1.600 -1.363 RESID 48 (V): -10.556 0.114 -3.444 -0.919 0.982 0.636 RESID 49 (R): 2.192 0.243 -2.585 -1.348 -1.954 0.854 RESID 50 (L): 3.091 -0.269 -3.646 -2.407 -1.302 -0.305 RESID 51 (F): -1.992 -0.561 -2.603 -0.047 -2.642 -0.542 RESID 52 (D): -1.021 1.143 0.308 -1.309 1.116 0.860 RESID 53 (I): 1.691 -0.132 -0.701 0.637 -1.973 0.764 RESID 54 (G): -4.628 ----- -1.868 -0.674 ----- -1.086 RESID 55 (K): 0.915 -0.556 -0.982 0.069 -2.852 -0.089 RESID 56 (F): 5.685 0.426 -1.065 -1.586 1.412 0.474 RESID 57 (K): -4.826 0.342 -1.513 -1.088 1.916 0.721 RESID 58 (L): 0.023 -0.382 -1.945 -1.077 -1.214 -0.133 RESID 59 (V): 6.897 -0.181 0.435 -0.279 -2.738 0.350 RESID 60 (T): 0.535 ----- -0.199 -0.004 -4.020 0.237 RESID 61 (T): -1.738 ----- -0.868 -1.772 ----- -0.204 RESID 62 (K): -1.395 -0.128 ----- -0.729 ----- -0.091 RESID 63 (P): ----- ----- 0.641 ----- ----- ----- RESID 64 (R): 0.561 ----- 2.773 1.878 ----- -0.476 RESID 65 (T): 11.937 ----- 0.149 0.687 ----- -0.995 RESID 66 (G): -1.055 ----- -0.506 0.145 ----- -0.157 RESID 67 (I): 0.491 ----- -0.162 -1.979 ----- 0.030 RESID 68 (N): 2.908 ----- ----- -2.343 ----- 0.509 RESID 70 (K): 9.528 0.159 ----- 0.222 ----- 0.305 RESID 71 (T): ----- ----- 0.827 0.588 ----- ----- RESID 72 (K): -3.202 ----- -1.896 0.081 ----- 0.139 RESID 73 (Q): -2.747 0.042 -0.971 -2.154 ----- -0.210 RESID 74 (K): -1.008 ----- -0.884 -0.633 ----- 0.149 RESID 75 (I): -3.491 0.054 -0.691 -1.560 ----- -0.440 RESID 76 (Q): -0.865 ----- -0.993 0.086 ----- -0.059 RESID 77 (I): -11.000 ----- ----- 2.028 ----- -0.439 RESID 78 (P): ----- ----- 0.220 ----- ----- ----- RESID 79 (A): 0.095 -0.396 -0.318 -0.294 -0.966 0.161 RESID 80 (G): -0.481 ----- -0.062 -0.626 ----- -0.325 RESID 81 (K): 3.426 ----- 0.109 -0.950 ----- 0.043 RESID 82 (K): 3.942 -0.021 -1.137 -1.413 -0.410 0.091 RESID 83 (I): 1.422 -0.141 -2.619 -0.921 -1.357 -0.133 RESID 84 (K): 3.561 0.011 -0.548 -1.411 -0.436 0.202 RESID 85 (L): -0.861 0.407 -0.670 -2.140 0.457 0.078 RESID 86 (T): 3.824 -0.022 1.277 -0.816 -0.824 0.492 RESID 87 (V): ----- ----- -0.437 3.617 ----- ----- RESID 88 (S): 4.151 -0.131 ----- -0.133 ----- -0.204 RESID 89 (K): ----- ----- -1.106 ----- ----- ----- RESID 90 (I): -1.607 -0.376 2.938 1.317 -1.973 0.364 RESID 91 (L): 9.084 -0.944 1.778 3.134 -2.352 -0.591 RESID 92 (T): -1.701 -1.138 3.069 3.317 -3.102 0.112 RESID 93 (D): -1.666 -0.531 2.024 3.283 -2.858 0.842 RESID 94 (A): -3.345 0.298 3.838 0.715 -0.962 -0.456 RESID 95 (V): 0.730 -0.664 2.430 4.374 -3.131 0.492 RESID 96 (D): -5.491 0.265 0.164 -1.300 0.427 -0.863 RESID 97 (S): -5.105 0.117 ----- -1.694 -1.929 -0.247 RESID 98 (H): 0.939 -0.744 0.425 1.620 -1.315 -0.192 DATA CS_STAT_INFO N RMS: 3.965 ppm Count: 91 Average Difference: -0.227 +/- 3.981 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 66 Average Difference: 0.111 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.652 ppm Count: 90 Average Difference: 0.153 +/- 1.654 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 93 Average Difference: 0.051 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 1.667 ppm Count: 65 Average Difference: 0.917 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 91 Average Difference: -0.118 +/- 0.592 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 125.649 0.041 RESID 2 (A): C 176.530 176.530 177.034 -0.504 RESID 2 (A): CA 51.730 51.730 51.748 -0.018 RESID 2 (A): H 8.250 8.250 8.311 -0.061 RESID 3 (K): N 121.040 121.040 122.875 -1.835 RESID 3 (K): C 175.520 175.520 176.141 -0.621 RESID 3 (K): CA 55.230 55.230 55.996 -0.766 RESID 3 (K): H 8.210 8.210 8.316 -0.106 RESID 4 (I): N 122.490 122.490 124.059 -1.569 RESID 4 (I): HA 4.180 4.180 4.212 -0.032 RESID 4 (I): C 174.950 174.950 175.862 -0.912 RESID 4 (I): CA 59.870 59.870 60.890 -1.020 RESID 4 (I): H 8.170 8.170 8.485 -0.315 RESID 5 (K): N 126.600 126.600 127.958 -1.358 RESID 5 (K): C 174.330 174.330 175.961 -1.631 RESID 5 (K): CA 55.060 55.060 55.855 -0.794 RESID 5 (K): H 8.320 8.320 8.460 -0.140 RESID 6 (S): N 118.400 118.400 119.528 -1.128 RESID 6 (S): C 174.220 174.220 174.002 0.218 RESID 6 (S): CA 56.300 56.300 58.256 -1.956 RESID 6 (S): H 8.200 8.200 8.423 -0.223 RESID 7 (L): N 125.400 125.400 121.009 4.391 RESID 7 (L): C 177.730 177.730 175.489 2.241 RESID 7 (L): CA 54.950 54.950 54.265 0.685 RESID 7 (L): CB 42.000 42.000 42.458 -0.458 RESID 7 (L): H 9.050 9.050 7.915 1.135 RESID 8 (S): N 124.870 124.870 115.095 9.775 RESID 8 (S): HA 4.510 4.510 4.781 -0.271 RESID 8 (S): C 173.810 173.810 174.606 -0.796 RESID 8 (S): CA 56.740 56.740 57.685 -0.945 RESID 8 (S): CB 64.390 64.390 63.978 0.412 RESID 8 (S): H 9.140 9.140 8.376 0.764 RESID 9 (A): N 124.340 124.340 124.529 -0.189 RESID 9 (A): HA 4.400 4.400 4.226 0.174 RESID 9 (A): C 178.940 178.940 178.959 -0.019 RESID 9 (A): CA 54.940 54.940 54.210 0.730 RESID 9 (A): H 8.710 8.710 8.394 0.316 RESID 10 (A): N 117.990 117.990 120.301 -2.311 RESID 10 (A): C 180.600 180.600 179.474 1.126 RESID 10 (A): CA 54.380 54.380 54.195 0.185 RESID 10 (A): CB 17.240 17.240 18.233 -0.993 RESID 10 (A): H 8.380 8.380 8.520 -0.140 RESID 11 (E): N 118.900 118.900 119.422 -0.522 RESID 11 (E): HA 4.040 4.040 4.162 -0.122 RESID 11 (E): C 177.770 177.770 178.591 -0.821 RESID 11 (E): CA 58.210 58.210 58.142 0.068 RESID 11 (E): CB 29.310 29.310 29.422 -0.112 RESID 11 (E): H 7.780 7.780 8.212 -0.432 RESID 12 (Y): N 125.590 125.590 121.342 4.248 RESID 12 (Y): C 179.280 179.280 177.065 2.215 RESID 12 (Y): CA 59.690 59.690 61.007 -1.317 RESID 12 (Y): CB 37.530 37.530 38.515 -0.985 RESID 12 (Y): H 8.800 8.800 7.875 0.925 RESID 13 (L): N 118.240 118.240 115.067 3.173 RESID 13 (L): HA 4.130 4.130 3.871 0.259 RESID 13 (L): C 177.790 177.790 177.787 0.003 RESID 13 (L): CA 58.180 58.180 56.376 1.804 RESID 13 (L): CB 41.290 41.290 41.281 0.010 RESID 13 (L): H 8.770 8.770 7.551 1.219 RESID 14 (K): N 118.870 118.870 117.324 1.546 RESID 14 (K): HA 3.980 3.980 4.011 -0.031 RESID 14 (K): C 177.090 177.090 178.667 -1.577 RESID 14 (K): CA 58.610 58.610 58.787 -0.177 RESID 14 (K): CB 31.220 31.220 32.068 -0.848 RESID 14 (K): H 7.790 7.790 7.296 0.494 RESID 15 (E): N 119.560 119.560 121.365 -1.805 RESID 15 (E): HA 4.050 4.050 4.026 0.025 RESID 15 (E): C 179.660 179.660 177.886 1.774 RESID 15 (E): CA 59.260 59.260 58.278 0.982 RESID 15 (E): CB 28.010 28.010 29.251 -1.241 RESID 15 (E): H 8.330 8.330 7.557 0.773 RESID 16 (M): N 116.760 116.760 118.282 -1.522 RESID 16 (M): HA 4.420 4.420 4.383 0.037 RESID 16 (M): C 178.960 178.960 176.524 2.436 RESID 16 (M): CA 58.200 58.200 54.465 3.735 RESID 16 (M): CB 34.370 34.370 31.545 2.825 RESID 16 (M): H 7.940 7.940 7.360 0.580 RESID 17 (A): N 128.000 128.000 124.355 3.645 RESID 17 (A): HA 4.210 4.210 3.936 0.274 RESID 17 (A): C 179.620 179.620 178.932 0.688 RESID 17 (A): CA 54.760 54.760 55.207 -0.447 RESID 17 (A): CB 17.750 17.750 18.411 -0.661 RESID 17 (A): H 8.820 8.820 7.379 1.441 RESID 18 (D): N 119.660 119.660 115.538 4.122 RESID 18 (D): HA 4.420 4.420 4.732 -0.312 RESID 18 (D): C 177.750 177.750 175.933 1.817 RESID 18 (D): CA 55.790 55.790 54.824 0.966 RESID 18 (D): CB 38.980 38.980 40.796 -1.816 RESID 18 (D): H 8.770 8.770 8.591 0.179 RESID 19 (E): N 117.150 117.150 119.402 -2.252 RESID 19 (E): HA 4.190 4.190 4.561 -0.371 RESID 19 (E): C 177.540 177.540 175.184 2.356 RESID 19 (E): CA 57.750 57.750 55.421 2.329 RESID 19 (E): CB 29.360 29.360 30.384 -1.024 RESID 19 (E): H 7.620 7.620 7.584 0.036 RESID 20 (T): N 105.730 105.730 113.164 -7.434 RESID 20 (T): HA 4.120 4.120 4.828 -0.708 RESID 20 (T): C 174.800 174.800 173.919 0.881 RESID 20 (T): CA 62.200 62.200 60.985 1.215 RESID 20 (T): CB 70.870 70.870 69.270 1.600 RESID 20 (T): H 7.900 7.900 7.506 0.394 RESID 21 (N): N 116.950 116.950 121.756 -4.806 RESID 21 (N): HA 4.390 4.390 4.749 -0.359 RESID 21 (N): C 173.060 173.060 175.808 -2.748 RESID 21 (N): CA 54.210 54.210 53.658 0.552 RESID 21 (N): CB 36.870 36.870 38.438 -1.568 RESID 21 (N): H 8.460 8.460 8.495 -0.035 RESID 22 (I): N 121.830 121.830 116.228 5.602 RESID 22 (I): HA 4.140 4.140 4.574 -0.434 RESID 22 (I): C 174.780 174.780 175.246 -0.466 RESID 22 (I): CA 59.100 59.100 61.696 -2.596 RESID 22 (I): CB 37.060 37.060 38.591 -1.531 RESID 22 (I): H 7.680 7.680 7.993 -0.313 RESID 23 (K): N 124.750 124.750 119.129 5.621 RESID 23 (K): HA 4.140 4.140 4.568 -0.428 RESID 23 (K): C 178.550 178.550 174.282 4.268 RESID 23 (K): CA 55.940 55.940 55.035 0.904 RESID 23 (K): CB 31.670 31.670 35.223 -3.553 RESID 23 (K): H 8.510 8.510 7.355 1.155 RESID 24 (V): N 122.570 122.570 118.324 4.246 RESID 24 (V): C 176.350 176.350 176.528 -0.178 RESID 24 (V): CA 66.090 66.090 64.131 1.959 RESID 24 (V): CB 30.640 30.640 33.311 -2.671 RESID 24 (V): H 8.800 8.800 8.838 -0.038 RESID 25 (Q): N 117.730 117.730 120.239 -2.509 RESID 25 (Q): C 177.420 177.420 177.093 0.327 RESID 25 (Q): CA 58.500 58.500 58.673 -0.173 RESID 25 (Q): CB 26.800 26.800 28.759 -1.959 RESID 25 (Q): H 8.950 8.950 8.633 0.317 RESID 26 (D): N 120.360 120.360 119.426 0.934 RESID 26 (D): HA 4.610 4.610 4.563 0.047 RESID 26 (D): C 177.320 177.320 176.589 0.731 RESID 26 (D): CA 55.980 55.980 56.125 -0.145 RESID 26 (D): CB 39.240 39.240 40.241 -1.001 RESID 26 (D): H 7.100 7.100 8.689 -1.589 RESID 27 (I): N 120.730 120.730 118.049 2.681 RESID 27 (I): C 177.470 177.470 177.256 0.214 RESID 27 (I): CA 65.110 65.110 60.850 4.260 RESID 27 (I): CB 35.840 35.840 37.907 -2.067 RESID 27 (I): H 7.950 7.950 7.340 0.610 RESID 28 (R): N 118.340 118.340 120.223 -1.883 RESID 28 (R): C 178.150 178.150 178.562 -0.412 RESID 28 (R): CA 59.040 59.040 59.714 -0.674 RESID 28 (R): CB 28.910 28.910 30.023 -1.113 RESID 28 (R): H 8.640 8.640 7.689 0.951 RESID 29 (L): N 119.800 119.800 118.959 0.841 RESID 29 (L): HA 4.050 4.050 4.163 -0.113 RESID 29 (L): C 178.970 178.970 178.434 0.536 RESID 29 (L): CA 57.150 57.150 57.375 -0.225 RESID 29 (L): CB 40.840 40.840 41.770 -0.930 RESID 29 (L): H 7.340 7.340 8.111 -0.771 RESID 30 (V): N 120.200 120.200 118.632 1.568 RESID 30 (V): HA 3.410 3.410 3.823 -0.413 RESID 30 (V): C 176.580 176.580 177.686 -1.106 RESID 30 (V): CA 66.490 66.490 65.437 1.053 RESID 30 (V): CB 30.390 30.390 31.975 -1.585 RESID 30 (V): H 7.930 7.930 7.550 0.380 RESID 31 (V): N 119.110 119.110 118.122 0.988 RESID 31 (V): HA 3.210 3.210 3.731 -0.521 RESID 31 (V): C 177.750 177.750 177.186 0.564 RESID 31 (V): CA 66.040 66.040 65.016 1.024 RESID 31 (V): CB 29.870 29.870 31.669 -1.799 RESID 31 (V): H 8.520 8.520 7.353 1.167 RESID 32 (T): N 118.400 118.400 115.360 3.040 RESID 32 (T): C 175.680 175.680 176.847 -1.167 RESID 32 (T): CA 66.440 66.440 66.038 0.402 RESID 32 (T): CB 67.470 67.470 68.963 -1.493 RESID 32 (T): H 8.220 8.220 7.479 0.741 RESID 33 (S): N 118.470 118.470 118.996 -0.526 RESID 33 (S): HA 4.330 4.330 4.185 0.145 RESID 33 (S): C 175.560 175.560 176.571 -1.011 RESID 33 (S): CA 60.860 60.860 61.837 -0.977 RESID 33 (S): CB 62.720 62.720 62.797 -0.076 RESID 33 (S): H 7.820 7.820 8.034 -0.213 RESID 34 (L): N 120.790 120.790 122.807 -2.017 RESID 34 (L): C 180.120 180.120 179.060 1.060 RESID 34 (L): CA 58.680 58.680 58.027 0.653 RESID 34 (L): CB 41.870 41.870 41.359 0.511 RESID 34 (L): H 8.940 8.940 8.105 0.835 RESID 35 (Q): N 117.680 117.680 116.141 1.539 RESID 35 (Q): HA 3.800 3.800 4.109 -0.309 RESID 35 (Q): C 176.160 176.160 178.191 -2.031 RESID 35 (Q): CA 58.910 58.910 57.412 1.498 RESID 35 (Q): CB 29.040 29.040 27.651 1.389 RESID 35 (Q): H 7.670 7.670 7.967 -0.297 RESID 36 (K): N 124.070 124.070 119.361 4.709 RESID 36 (K): HA 4.000 4.000 4.218 -0.217 RESID 36 (K): C 178.720 178.720 177.871 0.849 RESID 36 (K): CA 59.100 59.100 58.302 0.798 RESID 36 (K): CB 31.480 31.480 32.494 -1.014 RESID 36 (K): H 8.100 8.100 7.388 0.712 RESID 37 (V): N 120.470 120.470 118.457 2.013 RESID 37 (V): HA 3.420 3.420 3.796 -0.376 RESID 37 (V): C 176.250 176.250 177.148 -0.898 RESID 37 (V): CA 65.610 65.610 64.968 0.642 RESID 37 (V): H 8.560 8.560 7.721 0.839 RESID 38 (L): N 119.990 119.990 121.218 -1.228 RESID 38 (L): C 176.920 176.920 178.654 -1.734 RESID 38 (L): CA 57.720 57.720 58.221 -0.501 RESID 38 (L): CB 41.040 41.040 40.745 0.295 RESID 38 (L): H 7.120 7.120 7.443 -0.323 RESID 39 (A): N 117.870 117.870 118.544 -0.674 RESID 39 (A): HA 3.780 3.780 4.022 -0.242 RESID 39 (A): C 177.770 177.770 178.380 -0.610 RESID 39 (A): CA 53.910 53.910 54.574 -0.664 RESID 39 (A): CB 17.370 17.370 18.106 -0.736 RESID 39 (A): H 7.540 7.540 7.741 -0.201 RESID 40 (K): N 117.340 117.340 118.356 -1.016 RESID 40 (K): HA 3.220 3.220 4.181 -0.961 RESID 40 (K): C 179.390 179.390 178.556 0.834 RESID 40 (K): CA 58.170 58.170 58.682 -0.513 RESID 40 (K): CB 29.750 29.750 32.818 -3.068 RESID 40 (K): H 7.760 7.760 7.320 0.440 RESID 41 (E): N 119.510 119.510 121.631 -2.121 RESID 41 (E): HA 3.900 3.900 4.133 -0.233 RESID 41 (E): C 179.390 179.390 179.085 0.305 RESID 41 (E): CA 57.850 57.850 59.072 -1.222 RESID 41 (E): CB 28.720 28.720 29.403 -0.683 RESID 41 (E): H 8.810 8.810 7.716 1.094 RESID 42 (L): N 120.430 120.430 118.318 2.112 RESID 42 (L): HA 3.670 3.670 4.143 -0.473 RESID 42 (L): C 176.370 176.370 179.147 -2.777 RESID 42 (L): CA 57.650 57.650 57.314 0.336 RESID 42 (L): CB 41.040 41.040 41.816 -0.776 RESID 42 (L): H 8.200 8.200 8.330 -0.130 RESID 43 (A): N 117.000 117.000 119.029 -2.029 RESID 43 (A): HA 4.030 4.030 4.272 -0.242 RESID 43 (A): C 177.510 177.510 177.583 -0.073 RESID 43 (A): CA 53.130 53.130 53.593 -0.463 RESID 43 (A): CB 19.230 19.230 18.544 0.686 RESID 43 (A): H 7.850 7.850 7.962 -0.112 RESID 44 (T): N 107.520 107.520 107.132 0.388 RESID 44 (T): HA 4.370 4.370 4.502 -0.132 RESID 44 (T): C 174.160 174.160 174.927 -0.767 RESID 44 (T): CA 61.030 61.030 60.726 0.304 RESID 44 (T): CB 69.200 69.200 69.460 -0.260 RESID 44 (T): H 7.570 7.570 7.271 0.299 RESID 45 (T): N 120.020 120.020 112.999 7.021 RESID 45 (T): HA 4.170 4.170 3.923 0.247 RESID 45 (T): C 175.160 175.160 174.219 0.941 RESID 45 (T): CA 63.160 63.160 63.359 -0.199 RESID 45 (T): CB 68.750 68.750 67.403 1.347 RESID 45 (T): H 8.690 8.690 7.445 1.245 RESID 46 (G): N 108.110 108.110 108.958 -0.848 RESID 46 (G): C 171.890 171.890 172.943 -1.053 RESID 46 (G): CA 44.600 44.600 44.258 0.342 RESID 46 (G): H 8.300 8.300 7.940 0.360 RESID 47 (E): N 115.320 115.320 124.305 -8.985 RESID 47 (E): HA 5.330 5.330 4.383 0.947 RESID 47 (E): C 173.280 173.280 176.218 -2.938 RESID 47 (E): CA 54.060 54.060 55.981 -1.921 RESID 47 (E): CB 32.280 32.280 30.788 1.492 RESID 47 (E): H 7.210 7.210 8.593 -1.383 RESID 48 (V): N 118.460 118.460 128.545 -10.085 RESID 48 (V): HA 4.450 4.450 4.254 0.196 RESID 48 (V): C 171.500 171.500 174.982 -3.482 RESID 48 (V): CA 60.080 60.080 61.284 -1.204 RESID 48 (V): CB 32.510 32.510 31.941 0.569 RESID 48 (V): H 8.810 8.810 8.728 0.082 RESID 49 (R): N 129.960 129.960 125.941 4.019 RESID 49 (R): HA 4.700 4.700 4.375 0.325 RESID 49 (R): C 173.520 173.520 176.003 -2.483 RESID 49 (R): CA 54.960 54.960 56.299 -1.339 RESID 49 (R): CB 29.170 29.170 30.921 -1.751 RESID 49 (R): H 9.510 9.510 8.351 1.159 RESID 50 (L): N 129.550 129.550 126.860 2.690 RESID 50 (L): HA 4.440 4.440 4.708 -0.268 RESID 50 (L): C 171.890 171.890 175.818 -3.928 RESID 50 (L): CA 51.100 51.100 53.376 -2.276 RESID 50 (L): CB 41.740 41.740 43.381 -1.641 RESID 50 (L): H 8.960 8.960 8.648 0.312 RESID 51 (F): N 122.720 122.720 124.368 -1.648 RESID 51 (F): HA 3.750 3.750 4.149 -0.399 RESID 51 (F): C 173.520 173.520 176.274 -2.754 RESID 51 (F): CA 59.750 59.750 60.123 -0.373 RESID 51 (F): CB 36.610 36.610 39.177 -2.567 RESID 51 (F): H 7.960 7.960 8.592 -0.632 RESID 52 (D): N 122.670 122.670 124.493 -1.823 RESID 52 (D): HA 5.070 5.070 4.272 0.798 RESID 52 (D): C 175.160 175.160 175.174 -0.014 RESID 52 (D): CA 53.380 53.380 54.992 -1.612 RESID 52 (D): CB 39.950 39.950 39.636 0.314 RESID 52 (D): H 8.690 8.690 8.466 0.224 RESID 53 (I): N 121.190 121.190 119.959 1.231 RESID 53 (I): HA 3.980 3.980 4.107 -0.127 RESID 53 (I): C 174.950 174.950 175.149 -0.199 RESID 53 (I): CA 63.530 63.530 62.676 0.854 RESID 53 (I): CB 37.000 37.000 40.072 -3.072 RESID 53 (I): H 8.710 8.710 8.086 0.624 RESID 54 (G): N 101.400 101.400 105.829 -4.429 RESID 54 (G): C 169.840 169.840 172.158 -2.318 RESID 54 (G): CA 43.740 43.740 45.086 -1.346 RESID 54 (G): H 6.690 6.690 8.338 -1.648 RESID 55 (K): N 119.440 119.440 118.892 0.548 RESID 55 (K): HA 4.930 4.930 4.684 0.246 RESID 55 (K): C 174.340 174.340 174.121 0.219 RESID 55 (K): CA 54.190 54.190 55.682 -1.492 RESID 55 (K): CB 33.660 33.660 35.344 -1.684 RESID 55 (K): H 8.110 8.110 7.795 0.315 RESID 56 (F): N 128.540 128.540 119.350 9.190 RESID 56 (F): HA 5.170 5.170 5.043 0.127 RESID 56 (F): C 174.040 174.040 176.102 -2.062 RESID 56 (F): CA 56.140 56.140 57.961 -1.821 RESID 56 (F): CB 41.100 41.100 40.577 0.523 RESID 56 (F): H 9.420 9.420 8.212 1.208 RESID 57 (K): N 120.820 120.820 124.034 -3.214 RESID 57 (K): HA 5.030 5.030 4.675 0.355 RESID 57 (K): C 173.280 173.280 174.913 -1.633 RESID 57 (K): CA 54.190 54.190 54.866 -0.676 RESID 57 (K): CB 36.420 36.420 34.949 1.471 RESID 57 (K): H 9.060 9.060 9.229 -0.169 RESID 58 (L): N 125.690 125.690 127.032 -1.342 RESID 58 (L): HA 4.950 4.950 4.657 0.293 RESID 58 (L): C 175.180 175.180 176.583 -1.403 RESID 58 (L): CA 52.890 52.890 54.678 -1.788 RESID 58 (L): CB 42.320 42.320 42.914 -0.595 RESID 58 (L): H 8.420 8.420 8.541 -0.121 RESID 59 (V): N 125.770 125.770 123.707 2.063 RESID 59 (V): HA 4.540 4.540 4.543 -0.003 RESID 59 (V): C 174.690 174.690 174.490 0.200 RESID 59 (V): CA 59.780 59.780 60.961 -1.181 RESID 59 (V): CB 32.950 32.950 35.441 -2.491 RESID 59 (V): H 9.260 9.260 8.331 0.929 RESID 60 (T): N 119.180 119.180 118.068 1.112 RESID 60 (T): C 174.250 174.250 173.065 1.185 RESID 60 (T): CA 60.740 60.740 59.892 0.849 RESID 60 (T): CB 65.260 65.260 69.801 -4.541 RESID 60 (T): H 8.480 8.480 8.224 0.256 RESID 61 (T): N 117.840 117.840 116.314 1.526 RESID 61 (T): C 173.550 173.550 173.915 -0.365 RESID 61 (T): CA 59.290 59.290 60.255 -0.965 RESID 61 (T): H 8.610 8.610 8.181 0.429 RESID 62 (K): N 122.610 122.610 122.961 -0.351 RESID 62 (K): HA 4.480 4.480 4.463 0.017 RESID 62 (K): CA 53.750 53.750 55.053 -1.303 RESID 62 (K): H 8.380 8.380 8.485 -0.105 RESID 63 (P): C 176.780 176.780 176.549 0.231 RESID 64 (R): N 116.830 116.830 117.598 -0.768 RESID 64 (R): C 177.070 177.070 174.709 2.361 RESID 64 (R): CA 57.230 57.230 55.391 1.839 RESID 64 (R): H 8.130 8.130 8.371 -0.241 RESID 65 (T): N 127.240 127.240 115.643 11.597 RESID 65 (T): C 173.780 173.780 173.330 0.450 RESID 65 (T): CA 60.680 60.680 59.812 0.868 RESID 65 (T): H 7.370 7.370 8.309 -0.939 RESID 66 (G): N 112.840 112.840 111.847 0.993 RESID 66 (G): C 171.630 171.630 171.992 -0.362 RESID 66 (G): CA 43.610 43.610 44.174 -0.564 RESID 66 (G): H 8.760 8.760 8.591 0.169 RESID 67 (I): N 119.560 119.560 118.782 0.778 RESID 67 (I): C 175.110 175.110 175.378 -0.268 RESID 67 (I): CA 58.220 58.220 59.438 -1.218 RESID 67 (I): H 8.310 8.310 8.257 0.053 RESID 68 (N): N 127.190 127.190 127.080 0.110 RESID 68 (N): CA 49.840 49.840 52.088 -2.248 RESID 68 (N): H 8.750 8.750 8.461 0.289 RESID 70 (K): N 128.540 128.540 118.393 10.147 RESID 70 (K): HA 4.530 4.530 4.326 0.204 RESID 70 (K): CA 57.270 57.270 57.277 -0.007 RESID 70 (K): H 8.870 8.870 8.346 0.524 RESID 71 (T): C 174.770 174.770 173.855 0.915 RESID 71 (T): CA 60.650 60.650 60.071 0.579 RESID 72 (K): N 116.540 116.540 120.591 -4.051 RESID 72 (K): C 174.500 174.500 175.623 -1.123 RESID 72 (K): CA 56.710 56.710 55.266 1.444 RESID 72 (K): H 8.450 8.450 8.517 -0.067 RESID 73 (Q): N 117.620 117.620 120.103 -2.483 RESID 73 (Q): HA 4.200 4.200 4.500 -0.300 RESID 73 (Q): C 174.700 174.700 174.776 -0.076 RESID 73 (Q): CA 54.250 54.250 54.404 -0.154 RESID 73 (Q): H 7.600 7.600 7.579 0.021 RESID 74 (K): N 122.530 122.530 125.061 -2.531 RESID 74 (K): C 175.840 175.840 176.291 -0.451 RESID 74 (K): CA 55.900 55.900 55.800 0.100 RESID 74 (K): H 8.500 8.500 8.561 -0.061 RESID 75 (I): N 121.120 121.120 127.135 -6.015 RESID 75 (I): HA 4.440 4.440 4.331 0.109 RESID 75 (I): C 174.000 174.000 174.661 -0.661 RESID 75 (I): CA 58.750 58.750 60.522 -1.772 RESID 75 (I): H 8.480 8.480 9.083 -0.603 RESID 76 (Q): N 123.280 123.280 126.847 -3.567 RESID 76 (Q): C 174.000 174.000 175.165 -1.165 RESID 76 (Q): CA 54.220 54.220 54.974 -0.754 RESID 76 (Q): H 8.510 8.510 8.658 -0.148 RESID 77 (I): N 115.590 115.590 127.773 -12.183 RESID 77 (I): CA 60.710 60.710 58.484 2.226 RESID 77 (I): H 8.420 8.420 8.023 0.398 RESID 78 (P): C 176.070 176.070 176.210 -0.140 RESID 79 (A): N 123.150 123.150 122.565 0.585 RESID 79 (A): HA 3.990 3.990 4.434 -0.444 RESID 79 (A): C 176.740 176.740 177.319 -0.579 RESID 79 (A): CA 51.670 51.670 51.727 -0.057 RESID 79 (A): CB 18.710 18.710 19.791 -1.081 RESID 79 (A): H 8.490 8.490 8.178 0.312 RESID 80 (G): N 109.540 109.540 106.070 3.470 RESID 80 (G): C 172.350 172.350 172.074 0.276 RESID 80 (G): CA 43.650 43.650 44.495 -0.845 RESID 80 (G): H 7.960 7.960 8.851 -0.891 RESID 81 (K): N 120.310 120.310 119.122 1.188 RESID 81 (K): C 174.920 174.920 175.308 -0.388 RESID 81 (K): CA 54.330 54.330 55.093 -0.762 RESID 81 (K): H 8.330 8.330 8.271 0.059 RESID 82 (K): N 121.710 121.710 121.123 0.587 RESID 82 (K): HA 4.670 4.670 4.839 -0.169 RESID 82 (K): C 173.360 173.360 174.483 -1.123 RESID 82 (K): CA 53.910 53.910 55.367 -1.457 RESID 82 (K): CB 35.200 35.200 36.989 -1.790 RESID 82 (K): H 8.970 8.970 8.473 0.497 RESID 83 (I): N 123.310 123.310 116.264 7.046 RESID 83 (I): HA 4.700 4.700 5.384 -0.684 RESID 83 (I): C 173.820 173.820 174.654 -0.834 RESID 83 (I): CA 60.200 60.200 59.430 0.770 RESID 83 (I): CB 37.960 37.960 42.068 -4.108 RESID 83 (I): H 8.470 8.470 8.395 0.075 RESID 84 (K): N 127.190 127.190 120.750 6.440 RESID 84 (K): HA 4.700 4.700 4.688 0.012 RESID 84 (K): C 173.770 173.770 173.971 -0.201 RESID 84 (K): CA 53.260 53.260 54.870 -1.610 RESID 84 (K): CB 35.070 35.070 35.886 -0.816 RESID 84 (K): H 9.160 9.160 8.515 0.645 RESID 85 (L): N 125.120 125.120 123.971 1.149 RESID 85 (L): HA 4.690 4.690 4.089 0.601 RESID 85 (L): C 175.520 175.520 176.300 -0.780 RESID 85 (L): CA 52.080 52.080 54.385 -2.305 RESID 85 (L): CB 43.670 43.670 43.347 0.323 RESID 85 (L): H 8.620 8.620 8.565 0.055 RESID 86 (T): N 124.610 124.610 119.413 5.197 RESID 86 (T): HA 4.550 4.550 4.570 -0.020 RESID 86 (T): C 174.770 174.770 173.740 1.030 RESID 86 (T): CA 60.440 60.440 60.767 -0.327 RESID 86 (T): CB 68.040 68.040 69.543 -1.503 RESID 86 (T): H 8.770 8.770 8.917 -0.147 RESID 87 (V): C 174.810 174.810 175.484 -0.674 RESID 87 (V): CA 63.170 63.170 61.233 1.937 RESID 88 (S): N 122.640 122.640 118.243 4.397 RESID 88 (S): HA 4.470 4.470 4.781 -0.311 RESID 88 (S): CA 56.790 56.790 55.912 0.878 RESID 88 (S): H 8.330 8.330 8.523 -0.193 RESID 89 (K): C 176.560 176.560 177.715 -1.155 RESID 90 (I): N 117.640 117.640 119.405 -1.765 RESID 90 (I): HA 3.700 3.700 3.885 -0.185 RESID 90 (I): C 178.250 178.250 175.936 2.314 RESID 90 (I): CA 63.200 63.200 63.110 0.090 RESID 90 (I): CB 36.230 36.230 38.191 -1.961 RESID 90 (I): H 7.930 7.930 8.047 -0.117 RESID 91 (L): N 121.350 121.350 110.532 10.818 RESID 91 (L): HA 4.210 4.210 4.842 -0.632 RESID 91 (L): C 177.410 177.410 175.539 1.871 RESID 91 (L): CA 56.750 56.750 54.219 2.531 RESID 91 (L): CB 39.561 39.561 41.855 -2.294 RESID 91 (L): H 7.380 7.380 7.579 -0.199 RESID 92 (T): N 113.940 113.940 115.281 -1.341 RESID 92 (T): HA 3.670 3.670 4.580 -0.910 RESID 92 (T): C 176.170 176.170 173.763 2.407 RESID 92 (T): CA 66.150 66.150 62.719 3.431 RESID 92 (T): CB 66.950 66.950 69.725 -2.775 RESID 92 (T): H 7.780 7.780 7.727 0.053 RESID 93 (D): N 121.580 121.580 122.377 -0.797 RESID 93 (D): HA 4.360 4.360 4.887 -0.527 RESID 93 (D): C 178.020 178.020 175.065 2.955 RESID 93 (D): CA 56.140 56.140 54.465 1.675 RESID 93 (D): CB 38.730 38.730 41.790 -3.060 RESID 93 (D): H 8.790 8.790 7.932 0.858 RESID 94 (A): N 124.610 124.610 127.558 -2.948 RESID 94 (A): HA 4.130 4.130 3.915 0.215 RESID 94 (A): C 180.080 180.080 175.903 4.177 RESID 94 (A): CA 54.120 54.120 53.169 0.951 RESID 94 (A): CB 17.110 17.110 18.474 -1.364 RESID 94 (A): H 8.050 8.050 8.534 -0.484 RESID 95 (V): N 119.040 119.040 116.550 2.490 RESID 95 (V): HA 3.650 3.650 4.343 -0.693 RESID 95 (V): C 177.260 177.260 174.642 2.618 RESID 95 (V): CA 65.350 65.350 60.804 4.546 RESID 95 (V): CB 30.640 30.640 33.424 -2.784 RESID 95 (V): H 8.110 8.110 7.420 0.690 RESID 96 (D): N 119.550 119.550 125.510 -5.960 RESID 96 (D): HA 4.460 4.460 4.294 0.166 RESID 96 (D): C 176.710 176.710 176.994 -0.284 RESID 96 (D): CA 55.790 55.790 56.833 -1.043 RESID 96 (D): CB 40.140 40.140 39.768 0.372 RESID 96 (D): H 7.970 7.970 8.671 -0.701 RESID 97 (S): N 112.600 112.600 118.523 -5.923 RESID 97 (S): HA 4.420 4.420 4.311 0.109 RESID 97 (S): CA 58.290 58.290 60.325 -2.035 RESID 97 (S): CB 62.720 62.720 64.229 -1.509 RESID 97 (S): H 7.870 7.870 8.330 -0.460 RESID 98 (H): N 122.580 122.580 119.796 2.784 RESID 98 (H): HA 4.090 4.090 4.719 -0.629 RESID 98 (H): C 173.400 173.400 173.039 0.361 RESID 98 (H): CA 57.400 57.400 55.539 1.861 RESID 98 (H): CB 29.810 29.810 29.952 -0.142 RESID 98 (H): H 7.340 7.340 7.551 -0.211 N HA C CA CB H RESID 3 (K): -1.835 ----- -0.621 -0.766 ----- -0.106 RESID 4 (I): -1.569 -0.032 -0.912 -1.020 ----- -0.315 RESID 5 (K): -1.358 ----- -1.631 -0.794 ----- -0.140 RESID 6 (S): -1.128 ----- 0.218 -1.956 ----- -0.223 RESID 7 (L): 4.391 ----- 2.241 0.685 -0.458 1.135 RESID 8 (S): 9.775 -0.271 -0.796 -0.945 0.412 0.764 RESID 9 (A): -0.189 0.174 -0.019 0.730 ----- 0.316 RESID 10 (A): -2.311 ----- 1.126 0.185 -0.993 -0.140 RESID 11 (E): -0.522 -0.122 -0.821 0.068 -0.112 -0.432 RESID 12 (Y): 4.248 ----- 2.215 -1.317 -0.985 0.925 RESID 13 (L): 3.173 0.259 0.003 1.804 0.010 1.219 RESID 14 (K): 1.546 -0.031 -1.577 -0.177 -0.848 0.494 RESID 15 (E): -1.805 0.025 1.774 0.982 -1.241 0.773 RESID 16 (M): -1.522 0.037 2.436 3.735 2.825 0.580 RESID 17 (A): 3.645 0.274 0.688 -0.447 -0.661 1.441 RESID 18 (D): 4.122 -0.312 1.817 0.966 -1.816 0.179 RESID 19 (E): -2.252 -0.371 2.356 2.329 -1.024 0.036 RESID 20 (T): -7.434 -0.708 0.881 1.215 1.600 0.394 RESID 21 (N): -4.806 -0.359 -2.748 0.552 -1.568 -0.035 RESID 22 (I): 5.602 -0.434 -0.466 -2.596 -1.531 -0.313 RESID 23 (K): 5.621 -0.428 4.268 0.904 -3.553 1.155 RESID 24 (V): 4.246 ----- -0.178 1.959 -2.671 -0.038 RESID 25 (Q): -2.509 ----- 0.327 -0.173 -1.959 0.317 RESID 26 (D): 0.934 0.047 0.731 -0.145 -1.001 -1.589 RESID 27 (I): 2.681 ----- 0.214 4.260 -2.067 0.610 RESID 28 (R): -1.883 ----- -0.412 -0.674 -1.113 0.951 RESID 29 (L): 0.841 -0.113 0.536 -0.225 -0.930 -0.771 RESID 30 (V): 1.568 -0.413 -1.106 1.053 -1.585 0.380 RESID 31 (V): 0.988 -0.521 0.564 1.024 -1.799 1.167 RESID 32 (T): 3.040 ----- -1.167 0.402 -1.493 0.741 RESID 33 (S): -0.526 0.145 -1.011 -0.977 -0.076 -0.213 RESID 34 (L): -2.017 ----- 1.060 0.653 0.511 0.835 RESID 35 (Q): 1.539 -0.309 -2.031 1.498 1.389 -0.297 RESID 36 (K): 4.709 -0.217 0.849 0.798 -1.014 0.712 RESID 37 (V): 2.013 -0.376 -0.898 0.642 ----- 0.839 RESID 38 (L): -1.228 ----- -1.734 -0.501 0.295 -0.323 RESID 39 (A): -0.674 -0.242 -0.610 -0.664 -0.736 -0.201 RESID 40 (K): -1.016 -0.961 0.834 -0.513 -3.068 0.440 RESID 41 (E): -2.121 -0.233 0.305 -1.222 -0.683 1.094 RESID 42 (L): 2.112 -0.473 -2.777 0.336 -0.776 -0.130 RESID 43 (A): -2.029 -0.242 -0.073 -0.463 0.686 -0.112 RESID 44 (T): 0.388 -0.132 -0.767 0.304 -0.260 0.299 RESID 45 (T): 7.021 0.247 0.941 -0.199 1.347 1.245 RESID 46 (G): -0.848 ----- -1.053 0.342 ----- 0.360 RESID 47 (E): -8.985 0.947 -2.938 -1.921 1.492 -1.383 RESID 48 (V): -10.085 0.196 -3.482 -1.204 0.569 0.082 RESID 49 (R): 4.019 0.325 -2.483 -1.339 -1.751 1.159 RESID 50 (L): 2.690 -0.268 -3.928 -2.276 -1.641 0.312 RESID 51 (F): -1.648 -0.399 -2.754 -0.373 -2.567 -0.632 RESID 52 (D): -1.823 0.798 -0.014 -1.612 0.314 0.224 RESID 53 (I): 1.231 -0.127 -0.199 0.854 -3.072 0.624 RESID 54 (G): -4.429 ----- -2.318 -1.346 ----- -1.648 RESID 55 (K): 0.548 0.246 0.219 -1.492 -1.684 0.315 RESID 56 (F): 9.190 0.127 -2.062 -1.821 0.523 1.208 RESID 57 (K): -3.214 0.355 -1.633 -0.676 1.471 -0.169 RESID 58 (L): -1.342 0.293 -1.403 -1.788 -0.595 -0.121 RESID 59 (V): 2.063 -0.003 0.200 -1.181 -2.491 0.929 RESID 60 (T): 1.112 ----- 1.185 0.849 -4.541 0.256 RESID 61 (T): 1.526 ----- -0.365 -0.965 ----- 0.429 RESID 62 (K): -0.351 0.017 ----- -1.303 ----- -0.105 RESID 63 (P): ----- ----- 0.231 ----- ----- ----- RESID 64 (R): -0.768 ----- 2.361 1.839 ----- -0.241 RESID 65 (T): 11.597 ----- 0.450 0.868 ----- -0.939 RESID 66 (G): 0.993 ----- -0.362 -0.564 ----- 0.169 RESID 67 (I): 0.778 ----- -0.268 -1.218 ----- 0.053 RESID 68 (N): 0.110 ----- ----- -2.248 ----- 0.289 RESID 70 (K): 10.147 0.204 ----- -0.007 ----- 0.524 RESID 71 (T): ----- ----- 0.915 0.579 ----- ----- RESID 72 (K): -4.051 ----- -1.123 1.444 ----- -0.067 RESID 73 (Q): -2.483 -0.300 -0.076 -0.154 ----- 0.021 RESID 74 (K): -2.531 ----- -0.451 0.100 ----- -0.061 RESID 75 (I): -6.015 0.109 -0.661 -1.772 ----- -0.603 RESID 76 (Q): -3.567 ----- -1.165 -0.754 ----- -0.148 RESID 77 (I): -12.183 ----- ----- 2.226 ----- 0.398 RESID 78 (P): ----- ----- -0.140 ----- ----- ----- RESID 79 (A): 0.585 -0.444 -0.579 -0.057 -1.081 0.312 RESID 80 (G): 3.470 ----- 0.276 -0.845 ----- -0.891 RESID 81 (K): 1.188 ----- -0.388 -0.762 ----- 0.059 RESID 82 (K): 0.587 -0.169 -1.123 -1.457 -1.790 0.497 RESID 83 (I): 7.046 -0.684 -0.834 0.770 -4.108 0.075 RESID 84 (K): 6.440 0.012 -0.201 -1.610 -0.816 0.645 RESID 85 (L): 1.149 0.601 -0.780 -2.305 0.323 0.055 RESID 86 (T): 5.197 -0.020 1.030 -0.327 -1.503 -0.147 RESID 87 (V): ----- ----- -0.674 1.937 ----- ----- RESID 88 (S): 4.397 -0.311 ----- 0.878 ----- -0.193 RESID 89 (K): ----- ----- -1.155 ----- ----- ----- RESID 90 (I): -1.765 -0.185 2.314 0.090 -1.961 -0.117 RESID 91 (L): 10.818 -0.632 1.871 2.531 -2.294 -0.199 RESID 92 (T): -1.341 -0.910 2.407 3.431 -2.775 0.053 RESID 93 (D): -0.797 -0.527 2.955 1.675 -3.060 0.858 RESID 94 (A): -2.948 0.215 4.177 0.951 -1.364 -0.484 RESID 95 (V): 2.490 -0.693 2.618 4.546 -2.784 0.690 RESID 96 (D): -5.960 0.166 -0.284 -1.043 0.372 -0.701 RESID 97 (S): -5.923 0.109 ----- -2.035 -1.509 -0.460 RESID 98 (H): 2.784 -0.629 0.361 1.861 -0.142 -0.211 DATA CS_STAT_INFO N RMS: 4.275 ppm Count: 91 Average Difference: -0.468 +/- 4.273 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 66 Average Difference: 0.082 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.566 ppm Count: 90 Average Difference: 0.087 +/- 1.572 ppm DATA CS_STAT_INFO CA RMS: 1.458 ppm Count: 93 Average Difference: -0.028 +/- 1.465 ppm DATA CS_STAT_INFO CB RMS: 1.753 ppm Count: 65 Average Difference: 1.006 +/- 1.447 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 91 Average Difference: -0.161 +/- 0.619 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 126.262 -0.572 RESID 2 (A): C 176.530 176.530 177.035 -0.505 RESID 2 (A): CA 51.730 51.730 51.740 -0.010 RESID 2 (A): H 8.250 8.250 8.278 -0.028 RESID 3 (K): N 121.040 121.040 122.883 -1.843 RESID 3 (K): C 175.520 175.520 175.734 -0.214 RESID 3 (K): CA 55.230 55.230 56.132 -0.902 RESID 3 (K): H 8.210 8.210 8.209 0.001 RESID 4 (I): N 122.490 122.490 124.661 -2.171 RESID 4 (I): HA 4.180 4.180 4.128 0.052 RESID 4 (I): C 174.950 174.950 176.175 -1.225 RESID 4 (I): CA 59.870 59.870 61.661 -1.791 RESID 4 (I): H 8.170 8.170 8.240 -0.070 RESID 5 (K): N 126.600 126.600 128.440 -1.840 RESID 5 (K): C 174.330 174.330 176.179 -1.849 RESID 5 (K): CA 55.060 55.060 56.048 -0.988 RESID 5 (K): H 8.320 8.320 8.376 -0.056 RESID 6 (S): N 118.400 118.400 119.857 -1.457 RESID 6 (S): C 174.220 174.220 173.880 0.340 RESID 6 (S): CA 56.300 56.300 58.382 -2.082 RESID 6 (S): H 8.200 8.200 8.392 -0.192 RESID 7 (L): N 125.400 125.400 120.454 4.946 RESID 7 (L): C 177.730 177.730 175.110 2.620 RESID 7 (L): CA 54.950 54.950 54.646 0.304 RESID 7 (L): CB 42.000 42.000 43.092 -1.092 RESID 7 (L): H 9.050 9.050 8.173 0.877 RESID 8 (S): N 124.870 124.870 115.263 9.607 RESID 8 (S): HA 4.510 4.510 4.664 -0.154 RESID 8 (S): C 173.810 173.810 175.458 -1.648 RESID 8 (S): CA 56.740 56.740 57.615 -0.875 RESID 8 (S): CB 64.390 64.390 64.252 0.137 RESID 8 (S): H 9.140 9.140 8.164 0.976 RESID 9 (A): N 124.340 124.340 124.236 0.104 RESID 9 (A): HA 4.400 4.400 4.357 0.043 RESID 9 (A): C 178.940 178.940 179.349 -0.409 RESID 9 (A): CA 54.940 54.940 54.389 0.551 RESID 9 (A): H 8.710 8.710 8.450 0.260 RESID 10 (A): N 117.990 117.990 120.004 -2.014 RESID 10 (A): C 180.600 180.600 179.153 1.447 RESID 10 (A): CA 54.380 54.380 54.027 0.353 RESID 10 (A): CB 17.240 17.240 18.209 -0.969 RESID 10 (A): H 8.380 8.380 8.491 -0.111 RESID 11 (E): N 118.900 118.900 118.880 0.020 RESID 11 (E): HA 4.040 4.040 4.176 -0.136 RESID 11 (E): C 177.770 177.770 178.200 -0.430 RESID 11 (E): CA 58.210 58.210 57.909 0.301 RESID 11 (E): CB 29.310 29.310 29.587 -0.277 RESID 11 (E): H 7.780 7.780 7.982 -0.202 RESID 12 (Y): N 125.590 125.590 120.492 5.098 RESID 12 (Y): C 179.280 179.280 176.962 2.318 RESID 12 (Y): CA 59.690 59.690 60.671 -0.981 RESID 12 (Y): CB 37.530 37.530 39.000 -1.470 RESID 12 (Y): H 8.800 8.800 7.690 1.110 RESID 13 (L): N 118.240 118.240 117.336 0.904 RESID 13 (L): HA 4.130 4.130 3.830 0.300 RESID 13 (L): C 177.790 177.790 177.820 -0.030 RESID 13 (L): CA 58.180 58.180 56.915 1.265 RESID 13 (L): CB 41.290 41.290 41.033 0.257 RESID 13 (L): H 8.770 8.770 7.998 0.772 RESID 14 (K): N 118.870 118.870 116.528 2.342 RESID 14 (K): HA 3.980 3.980 4.102 -0.122 RESID 14 (K): C 177.090 177.090 179.089 -1.999 RESID 14 (K): CA 58.610 58.610 57.968 0.642 RESID 14 (K): CB 31.220 31.220 32.159 -0.939 RESID 14 (K): H 7.790 7.790 7.464 0.326 RESID 15 (E): N 119.560 119.560 120.775 -1.215 RESID 15 (E): HA 4.050 4.050 4.133 -0.083 RESID 15 (E): C 179.660 179.660 176.985 2.675 RESID 15 (E): CA 59.260 59.260 57.795 1.465 RESID 15 (E): CB 28.010 28.010 29.452 -1.442 RESID 15 (E): H 8.330 8.330 7.900 0.430 RESID 16 (M): N 116.760 116.760 118.747 -1.987 RESID 16 (M): HA 4.420 4.420 4.653 -0.233 RESID 16 (M): C 178.960 178.960 175.435 3.525 RESID 16 (M): CA 58.200 58.200 54.300 3.900 RESID 16 (M): CB 34.370 34.370 33.002 1.368 RESID 16 (M): H 7.940 7.940 7.729 0.211 RESID 17 (A): N 128.000 128.000 122.247 5.753 RESID 17 (A): HA 4.210 4.210 4.319 -0.109 RESID 17 (A): C 179.620 179.620 177.277 2.343 RESID 17 (A): CA 54.760 54.760 53.705 1.055 RESID 17 (A): CB 17.750 17.750 19.008 -1.258 RESID 17 (A): H 8.820 8.820 7.550 1.270 RESID 18 (D): N 119.660 119.660 116.899 2.761 RESID 18 (D): HA 4.420 4.420 4.666 -0.246 RESID 18 (D): C 177.750 177.750 176.603 1.147 RESID 18 (D): CA 55.790 55.790 55.280 0.510 RESID 18 (D): CB 38.980 38.980 41.157 -2.177 RESID 18 (D): H 8.770 8.770 8.234 0.536 RESID 19 (E): N 117.150 117.150 119.088 -1.938 RESID 19 (E): HA 4.190 4.190 4.425 -0.235 RESID 19 (E): C 177.540 177.540 176.646 0.894 RESID 19 (E): CA 57.750 57.750 56.332 1.418 RESID 19 (E): CB 29.360 29.360 30.762 -1.401 RESID 19 (E): H 7.620 7.620 8.014 -0.394 RESID 20 (T): N 105.730 105.730 113.687 -7.957 RESID 20 (T): HA 4.120 4.120 4.394 -0.274 RESID 20 (T): C 174.800 174.800 173.922 0.878 RESID 20 (T): CA 62.200 62.200 62.176 0.024 RESID 20 (T): CB 70.870 70.870 69.875 0.995 RESID 20 (T): H 7.900 7.900 7.593 0.307 RESID 21 (N): N 116.950 116.950 123.233 -6.283 RESID 21 (N): HA 4.390 4.390 4.739 -0.348 RESID 21 (N): C 173.060 173.060 175.917 -2.857 RESID 21 (N): CA 54.210 54.210 53.926 0.284 RESID 21 (N): CB 36.870 36.870 38.635 -1.765 RESID 21 (N): H 8.460 8.460 8.669 -0.209 RESID 22 (I): N 121.830 121.830 116.696 5.134 RESID 22 (I): HA 4.140 4.140 4.421 -0.281 RESID 22 (I): C 174.780 174.780 175.677 -0.897 RESID 22 (I): CA 59.100 59.100 61.952 -2.852 RESID 22 (I): CB 37.060 37.060 38.575 -1.515 RESID 22 (I): H 7.680 7.680 7.918 -0.238 RESID 23 (K): N 124.750 124.750 119.847 4.903 RESID 23 (K): HA 4.140 4.140 4.508 -0.368 RESID 23 (K): C 178.550 178.550 174.326 4.224 RESID 23 (K): CA 55.940 55.940 55.389 0.551 RESID 23 (K): CB 31.670 31.670 35.517 -3.847 RESID 23 (K): H 8.510 8.510 7.305 1.205 RESID 24 (V): N 122.570 122.570 120.756 1.814 RESID 24 (V): C 176.350 176.350 176.530 -0.180 RESID 24 (V): CA 66.090 66.090 63.729 2.361 RESID 24 (V): CB 30.640 30.640 33.628 -2.988 RESID 24 (V): H 8.800 8.800 8.800 0.000 RESID 25 (Q): N 117.730 117.730 119.973 -2.243 RESID 25 (Q): C 177.420 177.420 177.228 0.192 RESID 25 (Q): CA 58.500 58.500 58.438 0.062 RESID 25 (Q): CB 26.800 26.800 28.617 -1.817 RESID 25 (Q): H 8.950 8.950 8.486 0.464 RESID 26 (D): N 120.360 120.360 120.633 -0.273 RESID 26 (D): HA 4.610 4.610 4.438 0.172 RESID 26 (D): C 177.320 177.320 178.239 -0.919 RESID 26 (D): CA 55.980 55.980 57.231 -1.251 RESID 26 (D): CB 39.240 39.240 40.234 -0.994 RESID 26 (D): H 7.100 7.100 8.767 -1.667 RESID 27 (I): N 120.730 120.730 118.722 2.008 RESID 27 (I): C 177.470 177.470 177.545 -0.075 RESID 27 (I): CA 65.110 65.110 62.676 2.433 RESID 27 (I): CB 35.840 35.840 36.680 -0.840 RESID 27 (I): H 7.950 7.950 7.424 0.526 RESID 28 (R): N 118.340 118.340 119.579 -1.239 RESID 28 (R): C 178.150 178.150 178.862 -0.712 RESID 28 (R): CA 59.040 59.040 59.493 -0.453 RESID 28 (R): CB 28.910 28.910 29.841 -0.931 RESID 28 (R): H 8.640 8.640 7.498 1.141 RESID 29 (L): N 119.800 119.800 119.187 0.613 RESID 29 (L): HA 4.050 4.050 4.018 0.032 RESID 29 (L): C 178.970 178.970 178.877 0.093 RESID 29 (L): CA 57.150 57.150 57.894 -0.744 RESID 29 (L): CB 40.840 40.840 41.281 -0.441 RESID 29 (L): H 7.340 7.340 7.696 -0.356 RESID 30 (V): N 120.200 120.200 118.967 1.233 RESID 30 (V): HA 3.410 3.410 3.568 -0.158 RESID 30 (V): C 176.580 176.580 178.379 -1.799 RESID 30 (V): CA 66.490 66.490 66.199 0.291 RESID 30 (V): CB 30.390 30.390 31.325 -0.935 RESID 30 (V): H 7.930 7.930 7.205 0.725 RESID 31 (V): N 119.110 119.110 116.434 2.676 RESID 31 (V): HA 3.210 3.210 3.695 -0.485 RESID 31 (V): C 177.750 177.750 177.092 0.658 RESID 31 (V): CA 66.040 66.040 65.047 0.993 RESID 31 (V): CB 29.870 29.870 31.144 -1.274 RESID 31 (V): H 8.520 8.520 7.641 0.879 RESID 32 (T): N 118.400 118.400 114.858 3.542 RESID 32 (T): C 175.680 175.680 175.990 -0.310 RESID 32 (T): CA 66.440 66.440 65.833 0.607 RESID 32 (T): CB 67.470 67.470 69.219 -1.749 RESID 32 (T): H 8.220 8.220 7.716 0.504 RESID 33 (S): N 118.470 118.470 118.888 -0.418 RESID 33 (S): HA 4.330 4.330 4.121 0.209 RESID 33 (S): C 175.560 175.560 175.820 -0.260 RESID 33 (S): CA 60.860 60.860 61.888 -1.028 RESID 33 (S): CB 62.720 62.720 62.792 -0.072 RESID 33 (S): H 7.820 7.820 8.180 -0.360 RESID 34 (L): N 120.790 120.790 121.196 -0.406 RESID 34 (L): C 180.120 180.120 179.004 1.116 RESID 34 (L): CA 58.680 58.680 57.963 0.717 RESID 34 (L): CB 41.870 41.870 41.511 0.359 RESID 34 (L): H 8.940 8.940 7.921 1.018 RESID 35 (Q): N 117.680 117.680 117.773 -0.093 RESID 35 (Q): HA 3.800 3.800 4.034 -0.234 RESID 35 (Q): C 176.160 176.160 178.924 -2.764 RESID 35 (Q): CA 58.910 58.910 58.059 0.851 RESID 35 (Q): CB 29.040 29.040 27.698 1.342 RESID 35 (Q): H 7.670 7.670 7.881 -0.211 RESID 36 (K): N 124.070 124.070 118.605 5.465 RESID 36 (K): HA 4.000 4.000 4.132 -0.132 RESID 36 (K): C 178.720 178.720 177.741 0.979 RESID 36 (K): CA 59.100 59.100 57.943 1.157 RESID 36 (K): CB 31.480 31.480 32.202 -0.722 RESID 36 (K): H 8.100 8.100 7.583 0.517 RESID 37 (V): N 120.470 120.470 118.763 1.707 RESID 37 (V): HA 3.420 3.420 3.975 -0.555 RESID 37 (V): C 176.250 176.250 177.271 -1.021 RESID 37 (V): CA 65.610 65.610 64.049 1.561 RESID 37 (V): H 8.560 8.560 7.530 1.030 RESID 38 (L): N 119.990 119.990 121.167 -1.177 RESID 38 (L): C 176.920 176.920 178.570 -1.650 RESID 38 (L): CA 57.720 57.720 58.176 -0.456 RESID 38 (L): CB 41.040 41.040 40.965 0.075 RESID 38 (L): H 7.120 7.120 8.238 -1.118 RESID 39 (A): N 117.870 117.870 120.535 -2.665 RESID 39 (A): HA 3.780 3.780 4.043 -0.263 RESID 39 (A): C 177.770 177.770 178.127 -0.357 RESID 39 (A): CA 53.910 53.910 54.330 -0.420 RESID 39 (A): CB 17.370 17.370 18.213 -0.843 RESID 39 (A): H 7.540 7.540 7.567 -0.027 RESID 40 (K): N 117.340 117.340 118.783 -1.443 RESID 40 (K): HA 3.220 3.220 4.141 -0.921 RESID 40 (K): C 179.390 179.390 178.505 0.885 RESID 40 (K): CA 58.170 58.170 58.693 -0.523 RESID 40 (K): CB 29.750 29.750 32.799 -3.049 RESID 40 (K): H 7.760 7.760 7.144 0.616 RESID 41 (E): N 119.510 119.510 121.575 -2.065 RESID 41 (E): HA 3.900 3.900 4.155 -0.255 RESID 41 (E): C 179.390 179.390 179.069 0.321 RESID 41 (E): CA 57.850 57.850 58.989 -1.139 RESID 41 (E): CB 28.720 28.720 29.533 -0.813 RESID 41 (E): H 8.810 8.810 8.669 0.141 RESID 42 (L): N 120.430 120.430 117.432 2.998 RESID 42 (L): HA 3.670 3.670 4.333 -0.663 RESID 42 (L): C 176.370 176.370 178.533 -2.163 RESID 42 (L): CA 57.650 57.650 56.241 1.409 RESID 42 (L): CB 41.040 41.040 42.056 -1.016 RESID 42 (L): H 8.200 8.200 7.972 0.228 RESID 43 (A): N 117.000 117.000 121.200 -4.200 RESID 43 (A): HA 4.030 4.030 4.224 -0.194 RESID 43 (A): C 177.510 177.510 179.139 -1.629 RESID 43 (A): CA 53.130 53.130 54.376 -1.246 RESID 43 (A): CB 19.230 19.230 18.957 0.273 RESID 43 (A): H 7.850 7.850 7.464 0.386 RESID 44 (T): N 107.520 107.520 109.825 -2.305 RESID 44 (T): HA 4.370 4.370 4.139 0.231 RESID 44 (T): C 174.160 174.160 175.267 -1.107 RESID 44 (T): CA 61.030 61.030 64.135 -3.106 RESID 44 (T): CB 69.200 69.200 69.101 0.099 RESID 44 (T): H 7.570 7.570 7.722 -0.152 RESID 45 (T): N 120.020 120.020 114.243 5.777 RESID 45 (T): HA 4.170 4.170 3.986 0.184 RESID 45 (T): C 175.160 175.160 173.131 2.029 RESID 45 (T): CA 63.160 63.160 63.569 -0.409 RESID 45 (T): CB 68.750 68.750 67.371 1.379 RESID 45 (T): H 8.690 8.690 7.604 1.086 RESID 46 (G): N 108.110 108.110 108.811 -0.701 RESID 46 (G): C 171.890 171.890 172.431 -0.541 RESID 46 (G): CA 44.600 44.600 44.412 0.188 RESID 46 (G): H 8.300 8.300 8.403 -0.103 RESID 47 (E): N 115.320 115.320 126.771 -11.451 RESID 47 (E): HA 5.330 5.330 4.415 0.915 RESID 47 (E): C 173.280 173.280 175.861 -2.581 RESID 47 (E): CA 54.060 54.060 56.598 -2.538 RESID 47 (E): CB 32.280 32.280 30.488 1.792 RESID 47 (E): H 7.210 7.210 8.617 -1.407 RESID 48 (V): N 118.460 118.460 128.474 -10.014 RESID 48 (V): HA 4.450 4.450 4.402 0.048 RESID 48 (V): C 171.500 171.500 174.751 -3.251 RESID 48 (V): CA 60.080 60.080 60.980 -0.899 RESID 48 (V): CB 32.510 32.510 33.277 -0.767 RESID 48 (V): H 8.810 8.810 8.139 0.671 RESID 49 (R): N 129.960 129.960 127.748 2.212 RESID 49 (R): HA 4.700 4.700 4.523 0.177 RESID 49 (R): C 173.520 173.520 175.828 -2.308 RESID 49 (R): CA 54.960 54.960 55.652 -0.692 RESID 49 (R): CB 29.170 29.170 31.200 -2.030 RESID 49 (R): H 9.510 9.510 8.792 0.718 RESID 50 (L): N 129.550 129.550 127.367 2.183 RESID 50 (L): HA 4.440 4.440 4.655 -0.215 RESID 50 (L): C 171.890 171.890 175.409 -3.519 RESID 50 (L): CA 51.100 51.100 53.465 -2.365 RESID 50 (L): CB 41.740 41.740 43.218 -1.478 RESID 50 (L): H 8.960 8.960 8.552 0.408 RESID 51 (F): N 122.720 122.720 125.542 -2.822 RESID 51 (F): HA 3.750 3.750 4.285 -0.535 RESID 51 (F): C 173.520 173.520 175.791 -2.271 RESID 51 (F): CA 59.750 59.750 58.977 0.773 RESID 51 (F): CB 36.610 36.610 38.654 -2.044 RESID 51 (F): H 7.960 7.960 8.783 -0.823 RESID 52 (D): N 122.670 122.670 123.202 -0.532 RESID 52 (D): HA 5.070 5.070 4.239 0.831 RESID 52 (D): C 175.160 175.160 174.652 0.508 RESID 52 (D): CA 53.380 53.380 54.763 -1.383 RESID 52 (D): CB 39.950 39.950 38.779 1.171 RESID 52 (D): H 8.690 8.690 8.598 0.092 RESID 53 (I): N 121.190 121.190 118.237 2.953 RESID 53 (I): HA 3.980 3.980 4.263 -0.283 RESID 53 (I): C 174.950 174.950 175.503 -0.553 RESID 53 (I): CA 63.530 63.530 62.308 1.222 RESID 53 (I): CB 37.000 37.000 40.134 -3.134 RESID 53 (I): H 8.710 8.710 8.086 0.624 RESID 54 (G): N 101.400 101.400 107.859 -6.459 RESID 54 (G): C 169.840 169.840 171.958 -2.118 RESID 54 (G): CA 43.740 43.740 44.932 -1.192 RESID 54 (G): H 6.690 6.690 8.267 -1.577 RESID 55 (K): N 119.440 119.440 119.507 -0.067 RESID 55 (K): HA 4.930 4.930 4.953 -0.023 RESID 55 (K): C 174.340 174.340 174.217 0.123 RESID 55 (K): CA 54.190 54.190 54.932 -0.742 RESID 55 (K): CB 33.660 33.660 36.510 -2.850 RESID 55 (K): H 8.110 8.110 8.730 -0.620 RESID 56 (F): N 128.540 128.540 120.140 8.400 RESID 56 (F): HA 5.170 5.170 5.055 0.115 RESID 56 (F): C 174.040 174.040 175.451 -1.411 RESID 56 (F): CA 56.140 56.140 57.363 -1.223 RESID 56 (F): CB 41.100 41.100 39.115 1.985 RESID 56 (F): H 9.420 9.420 8.881 0.539 RESID 57 (K): N 120.820 120.820 125.413 -4.593 RESID 57 (K): HA 5.030 5.030 4.599 0.431 RESID 57 (K): C 173.280 173.280 174.697 -1.417 RESID 57 (K): CA 54.190 54.190 55.149 -0.959 RESID 57 (K): CB 36.420 36.420 34.851 1.569 RESID 57 (K): H 9.060 9.060 9.007 0.053 RESID 58 (L): N 125.690 125.690 126.976 -1.286 RESID 58 (L): HA 4.950 4.950 4.800 0.150 RESID 58 (L): C 175.180 175.180 176.912 -1.732 RESID 58 (L): CA 52.890 52.890 53.976 -1.086 RESID 58 (L): CB 42.320 42.320 42.008 0.312 RESID 58 (L): H 8.420 8.420 8.475 -0.055 RESID 59 (V): N 125.770 125.770 126.652 -0.882 RESID 59 (V): HA 4.540 4.540 4.300 0.240 RESID 59 (V): C 174.690 174.690 174.867 -0.177 RESID 59 (V): CA 59.780 59.780 61.881 -2.101 RESID 59 (V): CB 32.950 32.950 33.531 -0.581 RESID 59 (V): H 9.260 9.260 8.602 0.658 RESID 60 (T): N 119.180 119.180 120.771 -1.591 RESID 60 (T): C 174.250 174.250 173.591 0.659 RESID 60 (T): CA 60.740 60.740 59.906 0.835 RESID 60 (T): CB 65.260 65.260 70.526 -5.266 RESID 60 (T): H 8.480 8.480 8.493 -0.013 RESID 61 (T): N 117.840 117.840 118.540 -0.700 RESID 61 (T): C 173.550 173.550 174.439 -0.889 RESID 61 (T): CA 59.290 59.290 60.662 -1.372 RESID 61 (T): H 8.610 8.610 8.715 -0.105 RESID 62 (K): N 122.610 122.610 126.747 -4.137 RESID 62 (K): HA 4.480 4.480 4.225 0.255 RESID 62 (K): CA 53.750 53.750 55.663 -1.913 RESID 62 (K): H 8.380 8.380 8.570 -0.190 RESID 63 (P): C 176.780 176.780 175.993 0.787 RESID 64 (R): N 116.830 116.830 118.582 -1.752 RESID 64 (R): C 177.070 177.070 174.567 2.503 RESID 64 (R): CA 57.230 57.230 55.065 2.165 RESID 64 (R): H 8.130 8.130 8.424 -0.294 RESID 65 (T): N 127.240 127.240 113.603 13.637 RESID 65 (T): C 173.780 173.780 173.563 0.217 RESID 65 (T): CA 60.680 60.680 60.450 0.230 RESID 65 (T): H 7.370 7.370 8.270 -0.900 RESID 66 (G): N 112.840 112.840 113.047 -0.207 RESID 66 (G): C 171.630 171.630 172.366 -0.736 RESID 66 (G): CA 43.610 43.610 43.730 -0.120 RESID 66 (G): H 8.760 8.760 8.917 -0.157 RESID 67 (I): N 119.560 119.560 118.385 1.175 RESID 67 (I): C 175.110 175.110 175.007 0.103 RESID 67 (I): CA 58.220 58.220 59.406 -1.186 RESID 67 (I): H 8.310 8.310 8.277 0.033 RESID 68 (N): N 127.190 127.190 124.285 2.905 RESID 68 (N): CA 49.840 49.840 51.472 -1.632 RESID 68 (N): H 8.750 8.750 8.887 -0.137 RESID 70 (K): N 128.540 128.540 118.830 9.710 RESID 70 (K): HA 4.530 4.530 4.440 0.090 RESID 70 (K): CA 57.270 57.270 56.936 0.334 RESID 70 (K): H 8.870 8.870 8.527 0.343 RESID 71 (T): C 174.770 174.770 173.578 1.192 RESID 71 (T): CA 60.650 60.650 60.487 0.163 RESID 72 (K): N 116.540 116.540 123.456 -6.916 RESID 72 (K): C 174.500 174.500 175.682 -1.182 RESID 72 (K): CA 56.710 56.710 56.617 0.093 RESID 72 (K): H 8.450 8.450 8.627 -0.177 RESID 73 (Q): N 117.620 117.620 121.465 -3.845 RESID 73 (Q): HA 4.200 4.200 4.572 -0.372 RESID 73 (Q): C 174.700 174.700 174.317 0.383 RESID 73 (Q): CA 54.250 54.250 54.455 -0.205 RESID 73 (Q): H 7.600 7.600 7.821 -0.221 RESID 74 (K): N 122.530 122.530 121.703 0.827 RESID 74 (K): C 175.840 175.840 176.101 -0.261 RESID 74 (K): CA 55.900 55.900 56.113 -0.213 RESID 74 (K): H 8.500 8.500 8.505 -0.005 RESID 75 (I): N 121.120 121.120 122.271 -1.151 RESID 75 (I): HA 4.440 4.440 4.319 0.121 RESID 75 (I): C 174.000 174.000 174.719 -0.719 RESID 75 (I): CA 58.750 58.750 60.298 -1.548 RESID 75 (I): H 8.480 8.480 8.625 -0.145 RESID 76 (Q): N 123.280 123.280 124.369 -1.089 RESID 76 (Q): C 174.000 174.000 174.611 -0.611 RESID 76 (Q): CA 54.220 54.220 54.278 -0.058 RESID 76 (Q): H 8.510 8.510 8.569 -0.059 RESID 77 (I): N 115.590 115.590 126.189 -10.599 RESID 77 (I): CA 60.710 60.710 58.515 2.195 RESID 77 (I): H 8.420 8.420 8.491 -0.071 RESID 78 (P): C 176.070 176.070 176.430 -0.360 RESID 79 (A): N 123.150 123.150 123.009 0.141 RESID 79 (A): HA 3.990 3.990 4.456 -0.466 RESID 79 (A): C 176.740 176.740 177.474 -0.734 RESID 79 (A): CA 51.670 51.670 51.801 -0.131 RESID 79 (A): CB 18.710 18.710 19.434 -0.724 RESID 79 (A): H 8.490 8.490 8.328 0.162 RESID 80 (G): N 109.540 109.540 110.893 -1.353 RESID 80 (G): C 172.350 172.350 172.383 -0.033 RESID 80 (G): CA 43.650 43.650 44.275 -0.625 RESID 80 (G): H 7.960 7.960 8.605 -0.645 RESID 81 (K): N 120.310 120.310 119.814 0.496 RESID 81 (K): C 174.920 174.920 175.376 -0.456 RESID 81 (K): CA 54.330 54.330 54.711 -0.381 RESID 81 (K): H 8.330 8.330 8.203 0.127 RESID 82 (K): N 121.710 121.710 121.313 0.397 RESID 82 (K): HA 4.670 4.670 4.876 -0.206 RESID 82 (K): C 173.360 173.360 174.504 -1.144 RESID 82 (K): CA 53.910 53.910 54.784 -0.874 RESID 82 (K): CB 35.200 35.200 36.985 -1.785 RESID 82 (K): H 8.970 8.970 9.132 -0.162 RESID 83 (I): N 123.310 123.310 115.292 8.018 RESID 83 (I): HA 4.700 4.700 5.402 -0.702 RESID 83 (I): C 173.820 173.820 174.876 -1.056 RESID 83 (I): CA 60.200 60.200 59.102 1.098 RESID 83 (I): CB 37.960 37.960 42.528 -4.568 RESID 83 (I): H 8.470 8.470 8.324 0.146 RESID 84 (K): N 127.190 127.190 121.110 6.080 RESID 84 (K): HA 4.700 4.700 4.745 -0.045 RESID 84 (K): C 173.770 173.770 174.382 -0.612 RESID 84 (K): CA 53.260 53.260 54.315 -1.055 RESID 84 (K): CB 35.070 35.070 36.018 -0.948 RESID 84 (K): H 9.160 9.160 8.787 0.373 RESID 85 (L): N 125.120 125.120 125.293 -0.173 RESID 85 (L): HA 4.690 4.690 4.451 0.239 RESID 85 (L): C 175.520 175.520 176.677 -1.157 RESID 85 (L): CA 52.080 52.080 55.244 -3.164 RESID 85 (L): CB 43.670 43.670 42.108 1.562 RESID 85 (L): H 8.620 8.620 8.664 -0.044 RESID 86 (T): N 124.610 124.610 120.751 3.859 RESID 86 (T): HA 4.550 4.550 4.677 -0.127 RESID 86 (T): C 174.770 174.770 173.506 1.264 RESID 86 (T): CA 60.440 60.440 60.607 -0.167 RESID 86 (T): CB 68.040 68.040 70.160 -2.120 RESID 86 (T): H 8.770 8.770 8.999 -0.229 RESID 87 (V): C 174.810 174.810 175.301 -0.491 RESID 87 (V): CA 63.170 63.170 58.891 4.279 RESID 88 (S): N 122.640 122.640 118.892 3.748 RESID 88 (S): HA 4.470 4.470 4.608 -0.138 RESID 88 (S): CA 56.790 56.790 57.574 -0.784 RESID 88 (S): H 8.330 8.330 8.948 -0.618 RESID 89 (K): C 176.560 176.560 177.783 -1.223 RESID 90 (I): N 117.640 117.640 120.275 -2.635 RESID 90 (I): HA 3.700 3.700 3.939 -0.239 RESID 90 (I): C 178.250 178.250 175.840 2.410 RESID 90 (I): CA 63.200 63.200 63.187 0.013 RESID 90 (I): CB 36.230 36.230 38.264 -2.034 RESID 90 (I): H 7.930 7.930 7.778 0.152 RESID 91 (L): N 121.350 121.350 110.644 10.706 RESID 91 (L): HA 4.210 4.210 5.077 -0.867 RESID 91 (L): C 177.410 177.410 175.693 1.717 RESID 91 (L): CA 56.750 56.750 54.448 2.302 RESID 91 (L): CB 39.561 39.561 42.309 -2.748 RESID 91 (L): H 7.380 7.380 7.455 -0.075 RESID 92 (T): N 113.940 113.940 115.531 -1.591 RESID 92 (T): HA 3.670 3.670 4.655 -0.985 RESID 92 (T): C 176.170 176.170 173.460 2.710 RESID 92 (T): CA 66.150 66.150 63.537 2.613 RESID 92 (T): CB 66.950 66.950 70.187 -3.237 RESID 92 (T): H 7.780 7.780 7.998 -0.218 RESID 93 (D): N 121.580 121.580 124.991 -3.411 RESID 93 (D): HA 4.360 4.360 4.721 -0.361 RESID 93 (D): C 178.020 178.020 175.869 2.151 RESID 93 (D): CA 56.140 56.140 53.820 2.320 RESID 93 (D): CB 38.730 38.730 40.367 -1.637 RESID 93 (D): H 8.790 8.790 8.113 0.677 RESID 94 (A): N 124.610 124.610 125.534 -0.924 RESID 94 (A): HA 4.130 4.130 4.157 -0.027 RESID 94 (A): C 180.080 180.080 175.512 4.568 RESID 94 (A): CA 54.120 54.120 53.145 0.975 RESID 94 (A): CB 17.110 17.110 18.462 -1.352 RESID 94 (A): H 8.050 8.050 8.294 -0.244 RESID 95 (V): N 119.040 119.040 114.903 4.137 RESID 95 (V): HA 3.650 3.650 4.196 -0.546 RESID 95 (V): C 177.260 177.260 174.814 2.446 RESID 95 (V): CA 65.350 65.350 60.805 4.545 RESID 95 (V): CB 30.640 30.640 34.689 -4.049 RESID 95 (V): H 8.110 8.110 7.510 0.600 RESID 96 (D): N 119.550 119.550 123.362 -3.812 RESID 96 (D): HA 4.460 4.460 4.355 0.105 RESID 96 (D): C 176.710 176.710 177.310 -0.600 RESID 96 (D): CA 55.790 55.790 56.947 -1.157 RESID 96 (D): CB 40.140 40.140 39.552 0.588 RESID 96 (D): H 7.970 7.970 8.788 -0.818 RESID 97 (S): N 112.600 112.600 118.030 -5.430 RESID 97 (S): HA 4.420 4.420 4.410 0.010 RESID 97 (S): CA 58.290 58.290 60.318 -2.027 RESID 97 (S): CB 62.720 62.720 64.477 -1.757 RESID 97 (S): H 7.870 7.870 8.198 -0.328 RESID 98 (H): N 122.580 122.580 120.468 2.112 RESID 98 (H): HA 4.090 4.090 4.848 -0.758 RESID 98 (H): C 173.400 173.400 172.714 0.686 RESID 98 (H): CA 57.400 57.400 55.335 2.065 RESID 98 (H): CB 29.810 29.810 30.262 -0.452 RESID 98 (H): H 7.340 7.340 7.487 -0.147 N HA C CA CB H RESID 3 (K): -1.843 ----- -0.214 -0.902 ----- 0.001 RESID 4 (I): -2.171 0.052 -1.225 -1.791 ----- -0.070 RESID 5 (K): -1.840 ----- -1.849 -0.988 ----- -0.056 RESID 6 (S): -1.457 ----- 0.340 -2.082 ----- -0.192 RESID 7 (L): 4.946 ----- 2.620 0.304 -1.092 0.877 RESID 8 (S): 9.607 -0.154 -1.648 -0.875 0.137 0.976 RESID 9 (A): 0.104 0.043 -0.409 0.551 ----- 0.260 RESID 10 (A): -2.014 ----- 1.447 0.353 -0.969 -0.111 RESID 11 (E): 0.020 -0.136 -0.430 0.301 -0.277 -0.202 RESID 12 (Y): 5.098 ----- 2.318 -0.981 -1.470 1.110 RESID 13 (L): 0.904 0.300 -0.030 1.265 0.257 0.772 RESID 14 (K): 2.342 -0.122 -1.999 0.642 -0.939 0.326 RESID 15 (E): -1.215 -0.083 2.675 1.465 -1.442 0.430 RESID 16 (M): -1.987 -0.233 3.525 3.900 1.368 0.211 RESID 17 (A): 5.753 -0.109 2.343 1.055 -1.258 1.270 RESID 18 (D): 2.761 -0.246 1.147 0.510 -2.177 0.536 RESID 19 (E): -1.938 -0.235 0.894 1.418 -1.401 -0.394 RESID 20 (T): -7.957 -0.274 0.878 0.024 0.995 0.307 RESID 21 (N): -6.283 -0.348 -2.857 0.284 -1.765 -0.209 RESID 22 (I): 5.134 -0.281 -0.897 -2.852 -1.515 -0.238 RESID 23 (K): 4.903 -0.368 4.224 0.551 -3.847 1.205 RESID 24 (V): 1.814 ----- -0.180 2.361 -2.988 0.000 RESID 25 (Q): -2.243 ----- 0.192 0.062 -1.817 0.464 RESID 26 (D): -0.273 0.172 -0.919 -1.251 -0.994 -1.667 RESID 27 (I): 2.008 ----- -0.075 2.433 -0.840 0.526 RESID 28 (R): -1.239 ----- -0.712 -0.453 -0.931 1.141 RESID 29 (L): 0.613 0.032 0.093 -0.744 -0.441 -0.356 RESID 30 (V): 1.233 -0.158 -1.799 0.291 -0.935 0.725 RESID 31 (V): 2.676 -0.485 0.658 0.993 -1.274 0.879 RESID 32 (T): 3.542 ----- -0.310 0.607 -1.749 0.504 RESID 33 (S): -0.418 0.209 -0.260 -1.028 -0.072 -0.360 RESID 34 (L): -0.406 ----- 1.116 0.717 0.359 1.018 RESID 35 (Q): -0.093 -0.234 -2.764 0.851 1.342 -0.211 RESID 36 (K): 5.465 -0.132 0.979 1.157 -0.722 0.517 RESID 37 (V): 1.707 -0.555 -1.021 1.561 ----- 1.030 RESID 38 (L): -1.177 ----- -1.650 -0.456 0.075 -1.118 RESID 39 (A): -2.665 -0.263 -0.357 -0.420 -0.843 -0.027 RESID 40 (K): -1.443 -0.921 0.885 -0.523 -3.049 0.616 RESID 41 (E): -2.065 -0.255 0.321 -1.139 -0.813 0.141 RESID 42 (L): 2.998 -0.663 -2.163 1.409 -1.016 0.228 RESID 43 (A): -4.200 -0.194 -1.629 -1.246 0.273 0.386 RESID 44 (T): -2.305 0.231 -1.107 -3.106 0.099 -0.152 RESID 45 (T): 5.777 0.184 2.029 -0.409 1.379 1.086 RESID 46 (G): -0.701 ----- -0.541 0.188 ----- -0.103 RESID 47 (E): -11.451 0.915 -2.581 -2.538 1.792 -1.407 RESID 48 (V): -10.014 0.048 -3.251 -0.899 -0.767 0.671 RESID 49 (R): 2.212 0.177 -2.308 -0.692 -2.030 0.718 RESID 50 (L): 2.183 -0.215 -3.519 -2.365 -1.478 0.408 RESID 51 (F): -2.822 -0.535 -2.271 0.773 -2.044 -0.823 RESID 52 (D): -0.532 0.831 0.508 -1.383 1.171 0.092 RESID 53 (I): 2.953 -0.283 -0.553 1.222 -3.134 0.624 RESID 54 (G): -6.459 ----- -2.118 -1.192 ----- -1.577 RESID 55 (K): -0.067 -0.023 0.123 -0.742 -2.850 -0.620 RESID 56 (F): 8.400 0.115 -1.411 -1.223 1.985 0.539 RESID 57 (K): -4.593 0.431 -1.417 -0.959 1.569 0.053 RESID 58 (L): -1.286 0.150 -1.732 -1.086 0.312 -0.055 RESID 59 (V): -0.882 0.240 -0.177 -2.101 -0.581 0.658 RESID 60 (T): -1.591 ----- 0.659 0.835 -5.266 -0.013 RESID 61 (T): -0.700 ----- -0.889 -1.372 ----- -0.105 RESID 62 (K): -4.137 0.255 ----- -1.913 ----- -0.190 RESID 63 (P): ----- ----- 0.787 ----- ----- ----- RESID 64 (R): -1.752 ----- 2.503 2.165 ----- -0.294 RESID 65 (T): 13.637 ----- 0.217 0.230 ----- -0.900 RESID 66 (G): -0.207 ----- -0.736 -0.120 ----- -0.157 RESID 67 (I): 1.175 ----- 0.103 -1.186 ----- 0.033 RESID 68 (N): 2.905 ----- ----- -1.632 ----- -0.137 RESID 70 (K): 9.710 0.090 ----- 0.334 ----- 0.343 RESID 71 (T): ----- ----- 1.192 0.163 ----- ----- RESID 72 (K): -6.916 ----- -1.182 0.093 ----- -0.177 RESID 73 (Q): -3.845 -0.372 0.383 -0.205 ----- -0.221 RESID 74 (K): 0.827 ----- -0.261 -0.213 ----- -0.005 RESID 75 (I): -1.151 0.121 -0.719 -1.548 ----- -0.145 RESID 76 (Q): -1.089 ----- -0.611 -0.058 ----- -0.059 RESID 77 (I): -10.599 ----- ----- 2.195 ----- -0.071 RESID 78 (P): ----- ----- -0.360 ----- ----- ----- RESID 79 (A): 0.141 -0.466 -0.734 -0.131 -0.724 0.162 RESID 80 (G): -1.353 ----- -0.033 -0.625 ----- -0.645 RESID 81 (K): 0.496 ----- -0.456 -0.381 ----- 0.127 RESID 82 (K): 0.397 -0.206 -1.144 -0.874 -1.785 -0.162 RESID 83 (I): 8.018 -0.702 -1.056 1.098 -4.568 0.146 RESID 84 (K): 6.080 -0.045 -0.612 -1.055 -0.948 0.373 RESID 85 (L): -0.173 0.239 -1.157 -3.164 1.562 -0.044 RESID 86 (T): 3.859 -0.127 1.264 -0.167 -2.120 -0.229 RESID 87 (V): ----- ----- -0.491 4.279 ----- ----- RESID 88 (S): 3.748 -0.138 ----- -0.784 ----- -0.618 RESID 89 (K): ----- ----- -1.223 ----- ----- ----- RESID 90 (I): -2.635 -0.239 2.410 0.013 -2.034 0.152 RESID 91 (L): 10.706 -0.867 1.717 2.302 -2.748 -0.075 RESID 92 (T): -1.591 -0.985 2.710 2.613 -3.237 -0.218 RESID 93 (D): -3.411 -0.361 2.151 2.320 -1.637 0.677 RESID 94 (A): -0.924 -0.027 4.568 0.975 -1.352 -0.244 RESID 95 (V): 4.137 -0.546 2.446 4.545 -4.049 0.600 RESID 96 (D): -3.812 0.105 -0.600 -1.157 0.588 -0.818 RESID 97 (S): -5.430 0.010 ----- -2.027 -1.757 -0.328 RESID 98 (H): 2.112 -0.758 0.686 2.065 -0.452 -0.147 DATA CS_STAT_INFO N RMS: 4.372 ppm Count: 91 Average Difference: -0.167 +/- 4.393 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 66 Average Difference: 0.101 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.619 ppm Count: 90 Average Difference: 0.089 +/- 1.626 ppm DATA CS_STAT_INFO CA RMS: 1.506 ppm Count: 93 Average Difference: 0.017 +/- 1.514 ppm DATA CS_STAT_INFO CB RMS: 1.851 ppm Count: 65 Average Difference: 1.030 +/- 1.550 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 91 Average Difference: -0.087 +/- 0.585 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 126.962 -1.272 RESID 2 (A): C 176.530 176.530 176.572 -0.042 RESID 2 (A): CA 51.730 51.730 51.874 -0.144 RESID 2 (A): H 8.250 8.250 8.436 -0.186 RESID 3 (K): N 121.040 121.040 123.851 -2.811 RESID 3 (K): C 175.520 175.520 175.628 -0.108 RESID 3 (K): CA 55.230 55.230 56.023 -0.793 RESID 3 (K): H 8.210 8.210 8.337 -0.127 RESID 4 (I): N 122.490 122.490 124.549 -2.059 RESID 4 (I): HA 4.180 4.180 4.178 0.002 RESID 4 (I): C 174.950 174.950 175.857 -0.907 RESID 4 (I): CA 59.870 59.870 60.855 -0.985 RESID 4 (I): H 8.170 8.170 8.461 -0.291 RESID 5 (K): N 126.600 126.600 128.712 -2.112 RESID 5 (K): C 174.330 174.330 176.238 -1.908 RESID 5 (K): CA 55.060 55.060 56.529 -1.469 RESID 5 (K): H 8.320 8.320 8.412 -0.092 RESID 6 (S): N 118.400 118.400 119.525 -1.125 RESID 6 (S): C 174.220 174.220 174.616 -0.396 RESID 6 (S): CA 56.300 56.300 57.885 -1.585 RESID 6 (S): H 8.200 8.200 8.305 -0.105 RESID 7 (L): N 125.400 125.400 122.074 3.326 RESID 7 (L): C 177.730 177.730 175.485 2.245 RESID 7 (L): CA 54.950 54.950 54.593 0.357 RESID 7 (L): CB 42.000 42.000 43.640 -1.640 RESID 7 (L): H 9.050 9.050 8.340 0.710 RESID 8 (S): N 124.870 124.870 115.133 9.737 RESID 8 (S): HA 4.510 4.510 4.623 -0.113 RESID 8 (S): C 173.810 173.810 175.508 -1.698 RESID 8 (S): CA 56.740 56.740 57.684 -0.944 RESID 8 (S): CB 64.390 64.390 64.025 0.365 RESID 8 (S): H 9.140 9.140 8.239 0.901 RESID 9 (A): N 124.340 124.340 124.036 0.304 RESID 9 (A): HA 4.400 4.400 4.510 -0.110 RESID 9 (A): C 178.940 178.940 178.848 0.092 RESID 9 (A): CA 54.940 54.940 53.684 1.256 RESID 9 (A): H 8.710 8.710 8.436 0.274 RESID 10 (A): N 117.990 117.990 120.075 -2.085 RESID 10 (A): C 180.600 180.600 178.192 2.408 RESID 10 (A): CA 54.380 54.380 53.422 0.958 RESID 10 (A): CB 17.240 17.240 18.713 -1.473 RESID 10 (A): H 8.380 8.380 8.125 0.255 RESID 11 (E): N 118.900 118.900 118.068 0.832 RESID 11 (E): HA 4.040 4.040 4.370 -0.330 RESID 11 (E): C 177.770 177.770 176.801 0.969 RESID 11 (E): CA 58.210 58.210 56.308 1.902 RESID 11 (E): CB 29.310 29.310 29.594 -0.284 RESID 11 (E): H 7.780 7.780 8.051 -0.271 RESID 12 (Y): N 125.590 125.590 119.699 5.891 RESID 12 (Y): C 179.280 179.280 176.660 2.620 RESID 12 (Y): CA 59.690 59.690 59.929 -0.239 RESID 12 (Y): CB 37.530 37.530 39.269 -1.739 RESID 12 (Y): H 8.800 8.800 7.750 1.050 RESID 13 (L): N 118.240 118.240 118.823 -0.583 RESID 13 (L): HA 4.130 4.130 3.744 0.386 RESID 13 (L): C 177.790 177.790 178.990 -1.200 RESID 13 (L): CA 58.180 58.180 57.768 0.412 RESID 13 (L): CB 41.290 41.290 41.105 0.186 RESID 13 (L): H 8.770 8.770 7.805 0.965 RESID 14 (K): N 118.870 118.870 117.119 1.751 RESID 14 (K): HA 3.980 3.980 4.015 -0.035 RESID 14 (K): C 177.090 177.090 178.287 -1.197 RESID 14 (K): CA 58.610 58.610 58.354 0.256 RESID 14 (K): CB 31.220 31.220 31.319 -0.099 RESID 14 (K): H 7.790 7.790 8.497 -0.707 RESID 15 (E): N 119.560 119.560 118.496 1.064 RESID 15 (E): HA 4.050 4.050 4.286 -0.236 RESID 15 (E): C 179.660 179.660 176.665 2.995 RESID 15 (E): CA 59.260 59.260 56.660 2.600 RESID 15 (E): CB 28.010 28.010 29.702 -1.692 RESID 15 (E): H 8.330 8.330 7.756 0.574 RESID 16 (M): N 116.760 116.760 118.676 -1.916 RESID 16 (M): HA 4.420 4.420 4.523 -0.103 RESID 16 (M): C 178.960 178.960 176.203 2.757 RESID 16 (M): CA 58.200 58.200 54.283 3.917 RESID 16 (M): CB 34.370 34.370 32.844 1.526 RESID 16 (M): H 7.940 7.940 7.832 0.108 RESID 17 (A): N 128.000 128.000 122.860 5.140 RESID 17 (A): HA 4.210 4.210 3.962 0.248 RESID 17 (A): C 179.620 179.620 177.729 1.891 RESID 17 (A): CA 54.760 54.760 55.216 -0.456 RESID 17 (A): CB 17.750 17.750 18.694 -0.944 RESID 17 (A): H 8.820 8.820 7.623 1.197 RESID 18 (D): N 119.660 119.660 115.815 3.845 RESID 18 (D): HA 4.420 4.420 4.417 0.003 RESID 18 (D): C 177.750 177.750 177.301 0.449 RESID 18 (D): CA 55.790 55.790 55.452 0.338 RESID 18 (D): CB 38.980 38.980 40.395 -1.415 RESID 18 (D): H 8.770 8.770 8.158 0.612 RESID 19 (E): N 117.150 117.150 118.724 -1.574 RESID 19 (E): HA 4.190 4.190 4.179 0.011 RESID 19 (E): C 177.540 177.540 176.583 0.957 RESID 19 (E): CA 57.750 57.750 57.009 0.741 RESID 19 (E): CB 29.360 29.360 29.552 -0.192 RESID 19 (E): H 7.620 7.620 8.348 -0.728 RESID 20 (T): N 105.730 105.730 111.935 -6.205 RESID 20 (T): HA 4.120 4.120 4.640 -0.520 RESID 20 (T): C 174.800 174.800 173.884 0.916 RESID 20 (T): CA 62.200 62.200 60.919 1.280 RESID 20 (T): CB 70.870 70.870 69.422 1.448 RESID 20 (T): H 7.900 7.900 7.811 0.089 RESID 21 (N): N 116.950 116.950 123.046 -6.096 RESID 21 (N): HA 4.390 4.390 4.753 -0.363 RESID 21 (N): C 173.060 173.060 175.408 -2.348 RESID 21 (N): CA 54.210 54.210 54.075 0.135 RESID 21 (N): CB 36.870 36.870 39.538 -2.668 RESID 21 (N): H 8.460 8.460 8.408 0.052 RESID 22 (I): N 121.830 121.830 114.983 6.847 RESID 22 (I): HA 4.140 4.140 4.290 -0.150 RESID 22 (I): C 174.780 174.780 175.434 -0.654 RESID 22 (I): CA 59.100 59.100 61.885 -2.785 RESID 22 (I): CB 37.060 37.060 38.843 -1.784 RESID 22 (I): H 7.680 7.680 8.088 -0.408 RESID 23 (K): N 124.750 124.750 119.695 5.055 RESID 23 (K): HA 4.140 4.140 4.521 -0.381 RESID 23 (K): C 178.550 178.550 174.166 4.384 RESID 23 (K): CA 55.940 55.940 55.427 0.513 RESID 23 (K): CB 31.670 31.670 35.417 -3.747 RESID 23 (K): H 8.510 8.510 7.223 1.287 RESID 24 (V): N 122.570 122.570 118.893 3.677 RESID 24 (V): C 176.350 176.350 175.996 0.354 RESID 24 (V): CA 66.090 66.090 63.740 2.350 RESID 24 (V): CB 30.640 30.640 33.327 -2.687 RESID 24 (V): H 8.800 8.800 8.882 -0.082 RESID 25 (Q): N 117.730 117.730 118.395 -0.665 RESID 25 (Q): C 177.420 177.420 176.230 1.190 RESID 25 (Q): CA 58.500 58.500 57.243 1.256 RESID 25 (Q): CB 26.800 26.800 28.986 -2.186 RESID 25 (Q): H 8.950 8.950 8.435 0.515 RESID 26 (D): N 120.360 120.360 120.995 -0.635 RESID 26 (D): HA 4.610 4.610 4.545 0.065 RESID 26 (D): C 177.320 177.320 176.548 0.772 RESID 26 (D): CA 55.980 55.980 56.394 -0.414 RESID 26 (D): CB 39.240 39.240 39.749 -0.509 RESID 26 (D): H 7.100 7.100 8.804 -1.704 RESID 27 (I): N 120.730 120.730 117.948 2.782 RESID 27 (I): C 177.470 177.470 177.306 0.164 RESID 27 (I): CA 65.110 65.110 62.181 2.929 RESID 27 (I): CB 35.840 35.840 37.534 -1.694 RESID 27 (I): H 7.950 7.950 7.320 0.630 RESID 28 (R): N 118.340 118.340 120.295 -1.955 RESID 28 (R): C 178.150 178.150 179.118 -0.968 RESID 28 (R): CA 59.040 59.040 59.537 -0.497 RESID 28 (R): CB 28.910 28.910 29.961 -1.051 RESID 28 (R): H 8.640 8.640 7.738 0.902 RESID 29 (L): N 119.800 119.800 117.394 2.406 RESID 29 (L): HA 4.050 4.050 4.152 -0.102 RESID 29 (L): C 178.970 178.970 177.980 0.990 RESID 29 (L): CA 57.150 57.150 56.773 0.377 RESID 29 (L): CB 40.840 40.840 41.667 -0.827 RESID 29 (L): H 7.340 7.340 7.824 -0.484 RESID 30 (V): N 120.200 120.200 117.214 2.986 RESID 30 (V): HA 3.410 3.410 3.708 -0.298 RESID 30 (V): C 176.580 176.580 177.946 -1.366 RESID 30 (V): CA 66.490 66.490 65.717 0.773 RESID 30 (V): CB 30.390 30.390 31.931 -1.542 RESID 30 (V): H 7.930 7.930 7.138 0.792 RESID 31 (V): N 119.110 119.110 118.800 0.310 RESID 31 (V): HA 3.210 3.210 3.657 -0.447 RESID 31 (V): C 177.750 177.750 177.703 0.047 RESID 31 (V): CA 66.040 66.040 65.923 0.117 RESID 31 (V): CB 29.870 29.870 30.709 -0.839 RESID 31 (V): H 8.520 8.520 7.490 1.030 RESID 32 (T): N 118.400 118.400 113.619 4.781 RESID 32 (T): C 175.680 175.680 175.637 0.043 RESID 32 (T): CA 66.440 66.440 65.495 0.945 RESID 32 (T): CB 67.470 67.470 68.666 -1.196 RESID 32 (T): H 8.220 8.220 7.779 0.441 RESID 33 (S): N 118.470 118.470 117.172 1.298 RESID 33 (S): HA 4.330 4.330 4.366 -0.036 RESID 33 (S): C 175.560 175.560 176.424 -0.864 RESID 33 (S): CA 60.860 60.860 60.967 -0.107 RESID 33 (S): CB 62.720 62.720 63.595 -0.875 RESID 33 (S): H 7.820 7.820 7.790 0.030 RESID 34 (L): N 120.790 120.790 124.074 -3.284 RESID 34 (L): C 180.120 180.120 178.747 1.373 RESID 34 (L): CA 58.680 58.680 58.279 0.401 RESID 34 (L): CB 41.870 41.870 41.413 0.457 RESID 34 (L): H 8.940 8.940 7.503 1.437 RESID 35 (Q): N 117.680 117.680 116.170 1.510 RESID 35 (Q): HA 3.800 3.800 3.977 -0.177 RESID 35 (Q): C 176.160 176.160 178.581 -2.421 RESID 35 (Q): CA 58.910 58.910 58.090 0.820 RESID 35 (Q): CB 29.040 29.040 27.836 1.204 RESID 35 (Q): H 7.670 7.670 8.432 -0.762 RESID 36 (K): N 124.070 124.070 118.940 5.130 RESID 36 (K): HA 4.000 4.000 4.178 -0.178 RESID 36 (K): C 178.720 178.720 178.442 0.278 RESID 36 (K): CA 59.100 59.100 58.336 0.764 RESID 36 (K): CB 31.480 31.480 32.505 -1.025 RESID 36 (K): H 8.100 8.100 7.432 0.668 RESID 37 (V): N 120.470 120.470 119.615 0.855 RESID 37 (V): HA 3.420 3.420 3.761 -0.341 RESID 37 (V): C 176.250 176.250 177.176 -0.926 RESID 37 (V): CA 65.610 65.610 65.745 -0.135 RESID 37 (V): H 8.560 8.560 7.365 1.195 RESID 38 (L): N 119.990 119.990 119.483 0.507 RESID 38 (L): C 176.920 176.920 178.223 -1.303 RESID 38 (L): CA 57.720 57.720 57.377 0.343 RESID 38 (L): CB 41.040 41.040 41.474 -0.434 RESID 38 (L): H 7.120 7.120 7.782 -0.662 RESID 39 (A): N 117.870 117.870 119.705 -1.835 RESID 39 (A): HA 3.780 3.780 4.108 -0.328 RESID 39 (A): C 177.770 177.770 178.287 -0.517 RESID 39 (A): CA 53.910 53.910 54.100 -0.190 RESID 39 (A): CB 17.370 17.370 18.186 -0.816 RESID 39 (A): H 7.540 7.540 7.830 -0.290 RESID 40 (K): N 117.340 117.340 118.443 -1.103 RESID 40 (K): HA 3.220 3.220 4.228 -1.008 RESID 40 (K): C 179.390 179.390 178.750 0.640 RESID 40 (K): CA 58.170 58.170 58.997 -0.827 RESID 40 (K): CB 29.750 29.750 32.907 -3.157 RESID 40 (K): H 7.760 7.760 7.518 0.242 RESID 41 (E): N 119.510 119.510 121.617 -2.107 RESID 41 (E): HA 3.900 3.900 4.250 -0.350 RESID 41 (E): C 179.390 179.390 179.044 0.346 RESID 41 (E): CA 57.850 57.850 58.759 -0.909 RESID 41 (E): CB 28.720 28.720 29.559 -0.839 RESID 41 (E): H 8.810 8.810 7.635 1.175 RESID 42 (L): N 120.430 120.430 118.496 1.934 RESID 42 (L): HA 3.670 3.670 4.248 -0.578 RESID 42 (L): C 176.370 176.370 178.332 -1.962 RESID 42 (L): CA 57.650 57.650 56.867 0.783 RESID 42 (L): CB 41.040 41.040 41.914 -0.874 RESID 42 (L): H 8.200 8.200 7.672 0.528 RESID 43 (A): N 117.000 117.000 118.187 -1.187 RESID 43 (A): HA 4.030 4.030 4.228 -0.198 RESID 43 (A): C 177.510 177.510 178.215 -0.705 RESID 43 (A): CA 53.130 53.130 53.922 -0.792 RESID 43 (A): CB 19.230 19.230 19.210 0.020 RESID 43 (A): H 7.850 7.850 7.798 0.052 RESID 44 (T): N 107.520 107.520 108.272 -0.752 RESID 44 (T): HA 4.370 4.370 4.444 -0.074 RESID 44 (T): C 174.160 174.160 174.585 -0.425 RESID 44 (T): CA 61.030 61.030 61.849 -0.819 RESID 44 (T): CB 69.200 69.200 69.647 -0.447 RESID 44 (T): H 7.570 7.570 7.460 0.110 RESID 45 (T): N 120.020 120.020 114.472 5.548 RESID 45 (T): HA 4.170 4.170 4.019 0.151 RESID 45 (T): C 175.160 175.160 173.498 1.662 RESID 45 (T): CA 63.160 63.160 62.955 0.205 RESID 45 (T): CB 68.750 68.750 67.173 1.577 RESID 45 (T): H 8.690 8.690 7.890 0.800 RESID 46 (G): N 108.110 108.110 108.289 -0.179 RESID 46 (G): C 171.890 171.890 171.946 -0.056 RESID 46 (G): CA 44.600 44.600 44.034 0.566 RESID 46 (G): H 8.300 8.300 8.009 0.291 RESID 47 (E): N 115.320 115.320 121.074 -5.754 RESID 47 (E): HA 5.330 5.330 4.467 0.863 RESID 47 (E): C 173.280 173.280 175.850 -2.570 RESID 47 (E): CA 54.060 54.060 56.058 -1.998 RESID 47 (E): CB 32.280 32.280 31.548 0.732 RESID 47 (E): H 7.210 7.210 8.391 -1.181 RESID 48 (V): N 118.460 118.460 123.276 -4.816 RESID 48 (V): HA 4.450 4.450 4.368 0.082 RESID 48 (V): C 171.500 171.500 174.208 -2.708 RESID 48 (V): CA 60.080 60.080 61.535 -1.456 RESID 48 (V): CB 32.510 32.510 35.191 -2.681 RESID 48 (V): H 8.810 8.810 8.461 0.349 RESID 49 (R): N 129.960 129.960 127.214 2.746 RESID 49 (R): HA 4.700 4.700 4.643 0.057 RESID 49 (R): C 173.520 173.520 175.753 -2.233 RESID 49 (R): CA 54.960 54.960 55.464 -0.504 RESID 49 (R): CB 29.170 29.170 30.846 -1.676 RESID 49 (R): H 9.510 9.510 8.653 0.857 RESID 50 (L): N 129.550 129.550 127.809 1.741 RESID 50 (L): HA 4.440 4.440 4.678 -0.238 RESID 50 (L): C 171.890 171.890 175.430 -3.540 RESID 50 (L): CA 51.100 51.100 53.293 -2.193 RESID 50 (L): CB 41.740 41.740 43.274 -1.534 RESID 50 (L): H 8.960 8.960 8.897 0.063 RESID 51 (F): N 122.720 122.720 127.090 -4.370 RESID 51 (F): HA 3.750 3.750 4.301 -0.551 RESID 51 (F): C 173.520 173.520 175.718 -2.198 RESID 51 (F): CA 59.750 59.750 59.542 0.208 RESID 51 (F): CB 36.610 36.610 39.144 -2.534 RESID 51 (F): H 7.960 7.960 8.869 -0.909 RESID 52 (D): N 122.670 122.670 124.310 -1.640 RESID 52 (D): HA 5.070 5.070 4.121 0.949 RESID 52 (D): C 175.160 175.160 175.104 0.056 RESID 52 (D): CA 53.380 53.380 54.611 -1.230 RESID 52 (D): CB 39.950 39.950 39.252 0.698 RESID 52 (D): H 8.690 8.690 8.077 0.613 RESID 53 (I): N 121.190 121.190 119.142 2.048 RESID 53 (I): HA 3.980 3.980 4.119 -0.139 RESID 53 (I): C 174.950 174.950 175.073 -0.123 RESID 53 (I): CA 63.530 63.530 62.718 0.812 RESID 53 (I): CB 37.000 37.000 39.781 -2.781 RESID 53 (I): H 8.710 8.710 7.936 0.774 RESID 54 (G): N 101.400 101.400 106.171 -4.771 RESID 54 (G): C 169.840 169.840 171.675 -1.835 RESID 54 (G): CA 43.740 43.740 44.883 -1.143 RESID 54 (G): H 6.690 6.690 8.230 -1.540 RESID 55 (K): N 119.440 119.440 119.574 -0.134 RESID 55 (K): HA 4.930 4.930 4.899 0.031 RESID 55 (K): C 174.340 174.340 174.815 -0.475 RESID 55 (K): CA 54.190 54.190 55.166 -0.976 RESID 55 (K): CB 33.660 33.660 36.151 -2.491 RESID 55 (K): H 8.110 8.110 7.896 0.214 RESID 56 (F): N 128.540 128.540 122.422 6.118 RESID 56 (F): HA 5.170 5.170 4.766 0.404 RESID 56 (F): C 174.040 174.040 174.579 -0.539 RESID 56 (F): CA 56.140 56.140 57.883 -1.744 RESID 56 (F): CB 41.100 41.100 38.926 2.174 RESID 56 (F): H 9.420 9.420 8.947 0.472 RESID 57 (K): N 120.820 120.820 124.869 -4.049 RESID 57 (K): HA 5.030 5.030 4.728 0.302 RESID 57 (K): C 173.280 173.280 174.740 -1.460 RESID 57 (K): CA 54.190 54.190 54.383 -0.193 RESID 57 (K): CB 36.420 36.420 35.703 0.717 RESID 57 (K): H 9.060 9.060 9.119 -0.059 RESID 58 (L): N 125.690 125.690 126.334 -0.644 RESID 58 (L): HA 4.950 4.950 4.740 0.210 RESID 58 (L): C 175.180 175.180 176.765 -1.585 RESID 58 (L): CA 52.890 52.890 54.629 -1.739 RESID 58 (L): CB 42.320 42.320 42.003 0.317 RESID 58 (L): H 8.420 8.420 8.575 -0.155 RESID 59 (V): N 125.770 125.770 119.900 5.870 RESID 59 (V): HA 4.540 4.540 4.829 -0.289 RESID 59 (V): C 174.690 174.690 174.196 0.494 RESID 59 (V): CA 59.780 59.780 59.443 0.337 RESID 59 (V): CB 32.950 32.950 36.015 -3.065 RESID 59 (V): H 9.260 9.260 8.903 0.357 RESID 60 (T): N 119.180 119.180 115.945 3.235 RESID 60 (T): C 174.250 174.250 174.378 -0.128 RESID 60 (T): CA 60.740 60.740 60.688 0.052 RESID 60 (T): CB 65.260 65.260 70.421 -5.161 RESID 60 (T): H 8.480 8.480 8.220 0.261 RESID 61 (T): N 117.840 117.840 117.843 -0.003 RESID 61 (T): C 173.550 173.550 174.398 -0.848 RESID 61 (T): CA 59.290 59.290 61.136 -1.847 RESID 61 (T): H 8.610 8.610 8.445 0.165 RESID 62 (K): N 122.610 122.610 128.257 -5.647 RESID 62 (K): HA 4.480 4.480 4.121 0.359 RESID 62 (K): CA 53.750 53.750 56.119 -2.369 RESID 62 (K): H 8.380 8.380 8.525 -0.145 RESID 63 (P): C 176.780 176.780 176.356 0.424 RESID 64 (R): N 116.830 116.830 116.741 0.089 RESID 64 (R): C 177.070 177.070 174.833 2.237 RESID 64 (R): CA 57.230 57.230 55.069 2.161 RESID 64 (R): H 8.130 8.130 8.692 -0.562 RESID 65 (T): N 127.240 127.240 113.588 13.652 RESID 65 (T): C 173.780 173.780 173.034 0.746 RESID 65 (T): CA 60.680 60.680 60.706 -0.027 RESID 65 (T): H 7.370 7.370 8.224 -0.854 RESID 66 (G): N 112.840 112.840 112.110 0.730 RESID 66 (G): C 171.630 171.630 172.099 -0.469 RESID 66 (G): CA 43.610 43.610 44.111 -0.501 RESID 66 (G): H 8.760 8.760 8.848 -0.088 RESID 67 (I): N 119.560 119.560 114.678 4.882 RESID 67 (I): C 175.110 175.110 174.321 0.789 RESID 67 (I): CA 58.220 58.220 59.040 -0.820 RESID 67 (I): H 8.310 8.310 8.166 0.144 RESID 68 (N): N 127.190 127.190 123.519 3.671 RESID 68 (N): CA 49.840 49.840 51.253 -1.413 RESID 68 (N): H 8.750 8.750 8.347 0.403 RESID 70 (K): N 128.540 128.540 120.430 8.110 RESID 70 (K): HA 4.530 4.530 4.311 0.219 RESID 70 (K): CA 57.270 57.270 57.638 -0.368 RESID 70 (K): H 8.870 8.870 8.899 -0.029 RESID 71 (T): C 174.770 174.770 174.029 0.741 RESID 71 (T): CA 60.650 60.650 60.187 0.463 RESID 72 (K): N 116.540 116.540 123.912 -7.372 RESID 72 (K): C 174.500 174.500 175.931 -1.431 RESID 72 (K): CA 56.710 56.710 56.272 0.438 RESID 72 (K): H 8.450 8.450 8.632 -0.182 RESID 73 (Q): N 117.620 117.620 119.808 -2.188 RESID 73 (Q): HA 4.200 4.200 4.365 -0.165 RESID 73 (Q): C 174.700 174.700 174.903 -0.203 RESID 73 (Q): CA 54.250 54.250 54.968 -0.717 RESID 73 (Q): H 7.600 7.600 7.603 -0.003 RESID 74 (K): N 122.530 122.530 124.804 -2.274 RESID 74 (K): C 175.840 175.840 176.317 -0.477 RESID 74 (K): CA 55.900 55.900 55.150 0.750 RESID 74 (K): H 8.500 8.500 8.452 0.048 RESID 75 (I): N 121.120 121.120 128.299 -7.179 RESID 75 (I): HA 4.440 4.440 4.207 0.233 RESID 75 (I): C 174.000 174.000 175.249 -1.249 RESID 75 (I): CA 58.750 58.750 61.208 -2.458 RESID 75 (I): H 8.480 8.480 8.675 -0.195 RESID 76 (Q): N 123.280 123.280 126.322 -3.042 RESID 76 (Q): C 174.000 174.000 174.962 -0.962 RESID 76 (Q): CA 54.220 54.220 54.367 -0.146 RESID 76 (Q): H 8.510 8.510 8.651 -0.141 RESID 77 (I): N 115.590 115.590 123.654 -8.064 RESID 77 (I): CA 60.710 60.710 58.264 2.446 RESID 77 (I): H 8.420 8.420 8.100 0.320 RESID 78 (P): C 176.070 176.070 176.200 -0.130 RESID 79 (A): N 123.150 123.150 121.162 1.988 RESID 79 (A): HA 3.990 3.990 4.419 -0.429 RESID 79 (A): C 176.740 176.740 177.434 -0.694 RESID 79 (A): CA 51.670 51.670 51.152 0.518 RESID 79 (A): CB 18.710 18.710 20.540 -1.830 RESID 79 (A): H 8.490 8.490 8.294 0.196 RESID 80 (G): N 109.540 109.540 106.637 2.903 RESID 80 (G): C 172.350 172.350 172.695 -0.345 RESID 80 (G): CA 43.650 43.650 44.708 -1.058 RESID 80 (G): H 7.960 7.960 8.343 -0.383 RESID 81 (K): N 120.310 120.310 122.764 -2.454 RESID 81 (K): C 174.920 174.920 175.621 -0.701 RESID 81 (K): CA 54.330 54.330 55.167 -0.837 RESID 81 (K): H 8.330 8.330 8.346 -0.016 RESID 82 (K): N 121.710 121.710 120.611 1.099 RESID 82 (K): HA 4.670 4.670 4.796 -0.126 RESID 82 (K): C 173.360 173.360 174.614 -1.254 RESID 82 (K): CA 53.910 53.910 55.149 -1.239 RESID 82 (K): CB 35.200 35.200 37.047 -1.847 RESID 82 (K): H 8.970 8.970 8.894 0.076 RESID 83 (I): N 123.310 123.310 116.683 6.627 RESID 83 (I): HA 4.700 4.700 5.310 -0.610 RESID 83 (I): C 173.820 173.820 174.542 -0.722 RESID 83 (I): CA 60.200 60.200 59.377 0.823 RESID 83 (I): CB 37.960 37.960 42.137 -4.177 RESID 83 (I): H 8.470 8.470 8.400 0.070 RESID 84 (K): N 127.190 127.190 121.934 5.256 RESID 84 (K): HA 4.700 4.700 4.718 -0.018 RESID 84 (K): C 173.770 173.770 174.039 -0.269 RESID 84 (K): CA 53.260 53.260 54.718 -1.458 RESID 84 (K): CB 35.070 35.070 36.425 -1.355 RESID 84 (K): H 9.160 9.160 8.974 0.186 RESID 85 (L): N 125.120 125.120 124.075 1.045 RESID 85 (L): HA 4.690 4.690 4.806 -0.116 RESID 85 (L): C 175.520 175.520 176.553 -1.033 RESID 85 (L): CA 52.080 52.080 54.393 -2.313 RESID 85 (L): CB 43.670 43.670 42.947 0.723 RESID 85 (L): H 8.620 8.620 8.618 0.002 RESID 86 (T): N 124.610 124.610 119.133 5.477 RESID 86 (T): HA 4.550 4.550 4.619 -0.069 RESID 86 (T): C 174.770 174.770 173.455 1.315 RESID 86 (T): CA 60.440 60.440 60.659 -0.219 RESID 86 (T): CB 68.040 68.040 70.943 -2.903 RESID 86 (T): H 8.770 8.770 8.437 0.333 RESID 87 (V): C 174.810 174.810 175.796 -0.986 RESID 87 (V): CA 63.170 63.170 59.500 3.670 RESID 88 (S): N 122.640 122.640 121.726 0.914 RESID 88 (S): HA 4.470 4.470 4.428 0.042 RESID 88 (S): CA 56.790 56.790 58.661 -1.871 RESID 88 (S): H 8.330 8.330 8.894 -0.564 RESID 89 (K): C 176.560 176.560 178.864 -2.304 RESID 90 (I): N 117.640 117.640 119.894 -2.254 RESID 90 (I): HA 3.700 3.700 3.918 -0.218 RESID 90 (I): C 178.250 178.250 175.422 2.828 RESID 90 (I): CA 63.200 63.200 62.941 0.260 RESID 90 (I): CB 36.230 36.230 37.957 -1.727 RESID 90 (I): H 7.930 7.930 8.128 -0.198 RESID 91 (L): N 121.350 121.350 111.362 9.988 RESID 91 (L): HA 4.210 4.210 4.875 -0.665 RESID 91 (L): C 177.410 177.410 175.728 1.682 RESID 91 (L): CA 56.750 56.750 54.017 2.732 RESID 91 (L): CB 39.561 39.561 41.511 -1.950 RESID 91 (L): H 7.380 7.380 7.407 -0.027 RESID 92 (T): N 113.940 113.940 116.293 -2.353 RESID 92 (T): HA 3.670 3.670 4.737 -1.067 RESID 92 (T): C 176.170 176.170 173.392 2.778 RESID 92 (T): CA 66.150 66.150 63.691 2.459 RESID 92 (T): CB 66.950 66.950 70.764 -3.814 RESID 92 (T): H 7.780 7.780 8.337 -0.557 RESID 93 (D): N 121.580 121.580 125.285 -3.705 RESID 93 (D): HA 4.360 4.360 4.656 -0.296 RESID 93 (D): C 178.020 178.020 175.919 2.101 RESID 93 (D): CA 56.140 56.140 53.702 2.438 RESID 93 (D): CB 38.730 38.730 40.038 -1.308 RESID 93 (D): H 8.790 8.790 7.987 0.803 RESID 94 (A): N 124.610 124.610 125.981 -1.371 RESID 94 (A): HA 4.130 4.130 3.952 0.178 RESID 94 (A): C 180.080 180.080 175.350 4.730 RESID 94 (A): CA 54.120 54.120 52.833 1.287 RESID 94 (A): CB 17.110 17.110 17.406 -0.296 RESID 94 (A): H 8.050 8.050 7.887 0.163 RESID 95 (V): N 119.040 119.040 116.867 2.173 RESID 95 (V): HA 3.650 3.650 4.376 -0.726 RESID 95 (V): C 177.260 177.260 174.602 2.658 RESID 95 (V): CA 65.350 65.350 60.301 5.049 RESID 95 (V): CB 30.640 30.640 33.636 -2.996 RESID 95 (V): H 8.110 8.110 7.078 1.032 RESID 96 (D): N 119.550 119.550 124.788 -5.238 RESID 96 (D): HA 4.460 4.460 4.283 0.177 RESID 96 (D): C 176.710 176.710 177.260 -0.550 RESID 96 (D): CA 55.790 55.790 57.145 -1.355 RESID 96 (D): CB 40.140 40.140 39.670 0.470 RESID 96 (D): H 7.970 7.970 8.846 -0.876 RESID 97 (S): N 112.600 112.600 118.099 -5.499 RESID 97 (S): HA 4.420 4.420 4.394 0.026 RESID 97 (S): CA 58.290 58.290 60.390 -2.100 RESID 97 (S): CB 62.720 62.720 64.139 -1.419 RESID 97 (S): H 7.870 7.870 8.522 -0.652 RESID 98 (H): N 122.580 122.580 121.034 1.546 RESID 98 (H): HA 4.090 4.090 4.883 -0.793 RESID 98 (H): C 173.400 173.400 172.919 0.481 RESID 98 (H): CA 57.400 57.400 54.813 2.587 RESID 98 (H): CB 29.810 29.810 30.043 -0.233 RESID 98 (H): H 7.340 7.340 7.586 -0.246 N HA C CA CB H RESID 3 (K): -2.811 ----- -0.108 -0.793 ----- -0.127 RESID 4 (I): -2.059 0.002 -0.907 -0.985 ----- -0.291 RESID 5 (K): -2.112 ----- -1.908 -1.469 ----- -0.092 RESID 6 (S): -1.125 ----- -0.396 -1.585 ----- -0.105 RESID 7 (L): 3.326 ----- 2.245 0.357 -1.640 0.710 RESID 8 (S): 9.737 -0.113 -1.698 -0.944 0.365 0.901 RESID 9 (A): 0.304 -0.110 0.092 1.256 ----- 0.274 RESID 10 (A): -2.085 ----- 2.408 0.958 -1.473 0.255 RESID 11 (E): 0.832 -0.330 0.969 1.902 -0.284 -0.271 RESID 12 (Y): 5.891 ----- 2.620 -0.239 -1.739 1.050 RESID 13 (L): -0.583 0.386 -1.200 0.412 0.186 0.965 RESID 14 (K): 1.751 -0.035 -1.197 0.256 -0.099 -0.707 RESID 15 (E): 1.064 -0.236 2.995 2.600 -1.692 0.574 RESID 16 (M): -1.916 -0.103 2.757 3.917 1.526 0.108 RESID 17 (A): 5.140 0.248 1.891 -0.456 -0.944 1.197 RESID 18 (D): 3.845 0.003 0.449 0.338 -1.415 0.612 RESID 19 (E): -1.574 0.011 0.957 0.741 -0.192 -0.728 RESID 20 (T): -6.205 -0.520 0.916 1.280 1.448 0.089 RESID 21 (N): -6.096 -0.363 -2.348 0.135 -2.668 0.052 RESID 22 (I): 6.847 -0.150 -0.654 -2.785 -1.784 -0.408 RESID 23 (K): 5.055 -0.381 4.384 0.513 -3.747 1.287 RESID 24 (V): 3.677 ----- 0.354 2.350 -2.687 -0.082 RESID 25 (Q): -0.665 ----- 1.190 1.256 -2.186 0.515 RESID 26 (D): -0.635 0.065 0.772 -0.414 -0.509 -1.704 RESID 27 (I): 2.782 ----- 0.164 2.929 -1.694 0.630 RESID 28 (R): -1.955 ----- -0.968 -0.497 -1.051 0.902 RESID 29 (L): 2.406 -0.102 0.990 0.377 -0.827 -0.484 RESID 30 (V): 2.986 -0.298 -1.366 0.773 -1.542 0.792 RESID 31 (V): 0.310 -0.447 0.047 0.117 -0.839 1.030 RESID 32 (T): 4.781 ----- 0.043 0.945 -1.196 0.441 RESID 33 (S): 1.298 -0.036 -0.864 -0.107 -0.875 0.030 RESID 34 (L): -3.284 ----- 1.373 0.401 0.457 1.437 RESID 35 (Q): 1.510 -0.177 -2.421 0.820 1.204 -0.762 RESID 36 (K): 5.130 -0.178 0.278 0.764 -1.025 0.668 RESID 37 (V): 0.855 -0.341 -0.926 -0.135 ----- 1.195 RESID 38 (L): 0.507 ----- -1.303 0.343 -0.434 -0.662 RESID 39 (A): -1.835 -0.328 -0.517 -0.190 -0.816 -0.290 RESID 40 (K): -1.103 -1.008 0.640 -0.827 -3.157 0.242 RESID 41 (E): -2.107 -0.350 0.346 -0.909 -0.839 1.175 RESID 42 (L): 1.934 -0.578 -1.962 0.783 -0.874 0.528 RESID 43 (A): -1.187 -0.198 -0.705 -0.792 0.020 0.052 RESID 44 (T): -0.752 -0.074 -0.425 -0.819 -0.447 0.110 RESID 45 (T): 5.548 0.151 1.662 0.205 1.577 0.800 RESID 46 (G): -0.179 ----- -0.056 0.566 ----- 0.291 RESID 47 (E): -5.754 0.863 -2.570 -1.998 0.732 -1.181 RESID 48 (V): -4.816 0.082 -2.708 -1.456 -2.681 0.349 RESID 49 (R): 2.746 0.057 -2.233 -0.504 -1.676 0.857 RESID 50 (L): 1.741 -0.238 -3.540 -2.193 -1.534 0.063 RESID 51 (F): -4.370 -0.551 -2.198 0.208 -2.534 -0.909 RESID 52 (D): -1.640 0.949 0.056 -1.230 0.698 0.613 RESID 53 (I): 2.048 -0.139 -0.123 0.812 -2.781 0.774 RESID 54 (G): -4.771 ----- -1.835 -1.143 ----- -1.540 RESID 55 (K): -0.134 0.031 -0.475 -0.976 -2.491 0.214 RESID 56 (F): 6.118 0.404 -0.539 -1.744 2.174 0.472 RESID 57 (K): -4.049 0.302 -1.460 -0.193 0.717 -0.059 RESID 58 (L): -0.644 0.210 -1.585 -1.739 0.317 -0.155 RESID 59 (V): 5.870 -0.289 0.494 0.337 -3.065 0.357 RESID 60 (T): 3.235 ----- -0.128 0.052 -5.161 0.261 RESID 61 (T): -0.003 ----- -0.848 -1.847 ----- 0.165 RESID 62 (K): -5.647 0.359 ----- -2.369 ----- -0.145 RESID 63 (P): ----- ----- 0.424 ----- ----- ----- RESID 64 (R): 0.089 ----- 2.237 2.161 ----- -0.562 RESID 65 (T): 13.652 ----- 0.746 -0.027 ----- -0.854 RESID 66 (G): 0.730 ----- -0.469 -0.501 ----- -0.088 RESID 67 (I): 4.882 ----- 0.789 -0.820 ----- 0.144 RESID 68 (N): 3.671 ----- ----- -1.413 ----- 0.403 RESID 70 (K): 8.110 0.219 ----- -0.368 ----- -0.029 RESID 71 (T): ----- ----- 0.741 0.463 ----- ----- RESID 72 (K): -7.372 ----- -1.431 0.438 ----- -0.182 RESID 73 (Q): -2.188 -0.165 -0.203 -0.717 ----- -0.003 RESID 74 (K): -2.274 ----- -0.477 0.750 ----- 0.048 RESID 75 (I): -7.179 0.233 -1.249 -2.458 ----- -0.195 RESID 76 (Q): -3.042 ----- -0.962 -0.146 ----- -0.141 RESID 77 (I): -8.064 ----- ----- 2.446 ----- 0.320 RESID 78 (P): ----- ----- -0.130 ----- ----- ----- RESID 79 (A): 1.988 -0.429 -0.694 0.518 -1.830 0.196 RESID 80 (G): 2.903 ----- -0.345 -1.058 ----- -0.383 RESID 81 (K): -2.454 ----- -0.701 -0.837 ----- -0.016 RESID 82 (K): 1.099 -0.126 -1.254 -1.239 -1.847 0.076 RESID 83 (I): 6.627 -0.610 -0.722 0.823 -4.177 0.070 RESID 84 (K): 5.256 -0.018 -0.269 -1.458 -1.355 0.186 RESID 85 (L): 1.045 -0.116 -1.033 -2.313 0.723 0.002 RESID 86 (T): 5.477 -0.069 1.315 -0.219 -2.903 0.333 RESID 87 (V): ----- ----- -0.986 3.670 ----- ----- RESID 88 (S): 0.914 0.042 ----- -1.871 ----- -0.564 RESID 89 (K): ----- ----- -2.304 ----- ----- ----- RESID 90 (I): -2.254 -0.218 2.828 0.260 -1.727 -0.198 RESID 91 (L): 9.988 -0.665 1.682 2.732 -1.950 -0.027 RESID 92 (T): -2.353 -1.067 2.778 2.459 -3.814 -0.557 RESID 93 (D): -3.705 -0.296 2.101 2.438 -1.308 0.803 RESID 94 (A): -1.371 0.178 4.730 1.287 -0.296 0.163 RESID 95 (V): 2.173 -0.726 2.658 5.049 -2.996 1.032 RESID 96 (D): -5.238 0.177 -0.550 -1.355 0.470 -0.876 RESID 97 (S): -5.499 0.026 ----- -2.100 -1.419 -0.652 RESID 98 (H): 1.546 -0.793 0.481 2.587 -0.233 -0.246 DATA CS_STAT_INFO N RMS: 4.136 ppm Count: 91 Average Difference: -0.473 +/- 4.132 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 66 Average Difference: 0.091 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.579 ppm Count: 90 Average Difference: 0.015 +/- 1.588 ppm DATA CS_STAT_INFO CA RMS: 1.503 ppm Count: 93 Average Difference: -0.069 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 1.869 ppm Count: 65 Average Difference: 1.136 +/- 1.496 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 91 Average Difference: -0.114 +/- 0.614 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 125.436 0.254 RESID 2 (A): C 176.530 176.530 176.428 0.102 RESID 2 (A): CA 51.730 51.730 51.608 0.122 RESID 2 (A): H 8.250 8.250 8.458 -0.208 RESID 3 (K): N 121.040 121.040 120.201 0.839 RESID 3 (K): C 175.520 175.520 175.692 -0.172 RESID 3 (K): CA 55.230 55.230 55.942 -0.712 RESID 3 (K): H 8.210 8.210 8.170 0.040 RESID 4 (I): N 122.490 122.490 122.746 -0.256 RESID 4 (I): HA 4.180 4.180 4.207 -0.027 RESID 4 (I): C 174.950 174.950 175.209 -0.259 RESID 4 (I): CA 59.870 59.870 60.487 -0.617 RESID 4 (I): H 8.170 8.170 8.421 -0.251 RESID 5 (K): N 126.600 126.600 128.139 -1.539 RESID 5 (K): C 174.330 174.330 176.260 -1.930 RESID 5 (K): CA 55.060 55.060 56.331 -1.272 RESID 5 (K): H 8.320 8.320 8.479 -0.159 RESID 6 (S): N 118.400 118.400 121.182 -2.782 RESID 6 (S): C 174.220 174.220 174.574 -0.354 RESID 6 (S): CA 56.300 56.300 58.430 -2.130 RESID 6 (S): H 8.200 8.200 8.499 -0.299 RESID 7 (L): N 125.400 125.400 121.543 3.857 RESID 7 (L): C 177.730 177.730 175.511 2.219 RESID 7 (L): CA 54.950 54.950 54.745 0.205 RESID 7 (L): CB 42.000 42.000 43.712 -1.712 RESID 7 (L): H 9.050 9.050 8.355 0.695 RESID 8 (S): N 124.870 124.870 115.402 9.468 RESID 8 (S): HA 4.510 4.510 4.659 -0.149 RESID 8 (S): C 173.810 173.810 175.676 -1.866 RESID 8 (S): CA 56.740 56.740 57.654 -0.913 RESID 8 (S): CB 64.390 64.390 64.105 0.285 RESID 8 (S): H 9.140 9.140 8.311 0.829 RESID 9 (A): N 124.340 124.340 124.608 -0.268 RESID 9 (A): HA 4.400 4.400 4.215 0.185 RESID 9 (A): C 178.940 178.940 179.606 -0.666 RESID 9 (A): CA 54.940 54.940 54.602 0.338 RESID 9 (A): H 8.710 8.710 8.445 0.265 RESID 10 (A): N 117.990 117.990 121.102 -3.112 RESID 10 (A): C 180.600 180.600 179.998 0.602 RESID 10 (A): CA 54.380 54.380 54.592 -0.212 RESID 10 (A): CB 17.240 17.240 18.235 -0.995 RESID 10 (A): H 8.380 8.380 8.480 -0.100 RESID 11 (E): N 118.900 118.900 117.789 1.111 RESID 11 (E): HA 4.040 4.040 4.176 -0.136 RESID 11 (E): C 177.770 177.770 177.723 0.047 RESID 11 (E): CA 58.210 58.210 58.076 0.134 RESID 11 (E): CB 29.310 29.310 29.491 -0.181 RESID 11 (E): H 7.780 7.780 8.108 -0.328 RESID 12 (Y): N 125.590 125.590 118.372 7.218 RESID 12 (Y): C 179.280 179.280 176.326 2.954 RESID 12 (Y): CA 59.690 59.690 59.483 0.207 RESID 12 (Y): CB 37.530 37.530 39.550 -2.020 RESID 12 (Y): H 8.800 8.800 7.775 1.025 RESID 13 (L): N 118.240 118.240 117.574 0.666 RESID 13 (L): HA 4.130 4.130 3.912 0.218 RESID 13 (L): C 177.790 177.790 177.748 0.042 RESID 13 (L): CA 58.180 58.180 56.723 1.457 RESID 13 (L): CB 41.290 41.290 41.629 -0.339 RESID 13 (L): H 8.770 8.770 7.586 1.184 RESID 14 (K): N 118.870 118.870 116.569 2.301 RESID 14 (K): HA 3.980 3.980 4.074 -0.094 RESID 14 (K): C 177.090 177.090 179.101 -2.011 RESID 14 (K): CA 58.610 58.610 58.413 0.197 RESID 14 (K): CB 31.220 31.220 32.001 -0.781 RESID 14 (K): H 7.790 7.790 7.927 -0.137 RESID 15 (E): N 119.560 119.560 119.705 -0.145 RESID 15 (E): HA 4.050 4.050 4.287 -0.237 RESID 15 (E): C 179.660 179.660 177.394 2.266 RESID 15 (E): CA 59.260 59.260 57.419 1.841 RESID 15 (E): CB 28.010 28.010 29.814 -1.804 RESID 15 (E): H 8.330 8.330 7.652 0.678 RESID 16 (M): N 116.760 116.760 119.725 -2.965 RESID 16 (M): HA 4.420 4.420 4.504 -0.084 RESID 16 (M): C 178.960 178.960 176.068 2.892 RESID 16 (M): CA 58.200 58.200 54.468 3.732 RESID 16 (M): CB 34.370 34.370 32.221 2.149 RESID 16 (M): H 7.940 7.940 7.430 0.510 RESID 17 (A): N 128.000 128.000 122.824 5.176 RESID 17 (A): HA 4.210 4.210 3.975 0.235 RESID 17 (A): C 179.620 179.620 178.725 0.895 RESID 17 (A): CA 54.760 54.760 55.116 -0.356 RESID 17 (A): CB 17.750 17.750 18.515 -0.765 RESID 17 (A): H 8.820 8.820 7.666 1.154 RESID 18 (D): N 119.660 119.660 115.191 4.469 RESID 18 (D): HA 4.420 4.420 4.479 -0.059 RESID 18 (D): C 177.750 177.750 176.068 1.682 RESID 18 (D): CA 55.790 55.790 54.932 0.858 RESID 18 (D): CB 38.980 38.980 40.335 -1.355 RESID 18 (D): H 8.770 8.770 8.288 0.482 RESID 19 (E): N 117.150 117.150 119.794 -2.644 RESID 19 (E): HA 4.190 4.190 4.519 -0.329 RESID 19 (E): C 177.540 177.540 175.101 2.439 RESID 19 (E): CA 57.750 57.750 55.823 1.927 RESID 19 (E): CB 29.360 29.360 30.404 -1.044 RESID 19 (E): H 7.620 7.620 7.817 -0.197 RESID 20 (T): N 105.730 105.730 113.276 -7.546 RESID 20 (T): HA 4.120 4.120 4.627 -0.507 RESID 20 (T): C 174.800 174.800 173.457 1.343 RESID 20 (T): CA 62.200 62.200 60.777 1.423 RESID 20 (T): CB 70.870 70.870 70.523 0.347 RESID 20 (T): H 7.900 7.900 7.503 0.397 RESID 21 (N): N 116.950 116.950 121.583 -4.633 RESID 21 (N): HA 4.390 4.390 4.766 -0.377 RESID 21 (N): C 173.060 173.060 175.816 -2.756 RESID 21 (N): CA 54.210 54.210 53.571 0.639 RESID 21 (N): CB 36.870 36.870 39.083 -2.213 RESID 21 (N): H 8.460 8.460 8.394 0.066 RESID 22 (I): N 121.830 121.830 115.196 6.634 RESID 22 (I): HA 4.140 4.140 4.597 -0.457 RESID 22 (I): C 174.780 174.780 175.135 -0.355 RESID 22 (I): CA 59.100 59.100 61.157 -2.057 RESID 22 (I): CB 37.060 37.060 39.050 -1.990 RESID 22 (I): H 7.680 7.680 7.982 -0.302 RESID 23 (K): N 124.750 124.750 120.052 4.698 RESID 23 (K): HA 4.140 4.140 4.525 -0.385 RESID 23 (K): C 178.550 178.550 174.019 4.531 RESID 23 (K): CA 55.940 55.940 55.206 0.734 RESID 23 (K): CB 31.670 31.670 35.526 -3.856 RESID 23 (K): H 8.510 8.510 7.348 1.162 RESID 24 (V): N 122.570 122.570 117.645 4.925 RESID 24 (V): C 176.350 176.350 176.294 0.056 RESID 24 (V): CA 66.090 66.090 63.917 2.173 RESID 24 (V): CB 30.640 30.640 33.921 -3.281 RESID 24 (V): H 8.800 8.800 8.550 0.250 RESID 25 (Q): N 117.730 117.730 119.876 -2.146 RESID 25 (Q): C 177.420 177.420 177.620 -0.200 RESID 25 (Q): CA 58.500 58.500 57.759 0.741 RESID 25 (Q): CB 26.800 26.800 28.083 -1.283 RESID 25 (Q): H 8.950 8.950 8.566 0.384 RESID 26 (D): N 120.360 120.360 120.876 -0.516 RESID 26 (D): HA 4.610 4.610 4.516 0.095 RESID 26 (D): C 177.320 177.320 177.950 -0.630 RESID 26 (D): CA 55.980 55.980 56.797 -0.817 RESID 26 (D): CB 39.240 39.240 40.016 -0.776 RESID 26 (D): H 7.100 7.100 8.786 -1.686 RESID 27 (I): N 120.730 120.730 119.214 1.516 RESID 27 (I): C 177.470 177.470 177.692 -0.222 RESID 27 (I): CA 65.110 65.110 63.129 1.981 RESID 27 (I): CB 35.840 35.840 37.098 -1.258 RESID 27 (I): H 7.950 7.950 7.375 0.575 RESID 28 (R): N 118.340 118.340 118.055 0.285 RESID 28 (R): C 178.150 178.150 178.730 -0.580 RESID 28 (R): CA 59.040 59.040 58.941 0.099 RESID 28 (R): CB 28.910 28.910 30.047 -1.137 RESID 28 (R): H 8.640 8.640 7.603 1.037 RESID 29 (L): N 119.800 119.800 119.205 0.595 RESID 29 (L): HA 4.050 4.050 4.081 -0.031 RESID 29 (L): C 178.970 178.970 178.502 0.468 RESID 29 (L): CA 57.150 57.150 57.494 -0.344 RESID 29 (L): CB 40.840 40.840 41.871 -1.031 RESID 29 (L): H 7.340 7.340 7.494 -0.154 RESID 30 (V): N 120.200 120.200 118.622 1.578 RESID 30 (V): HA 3.410 3.410 3.754 -0.344 RESID 30 (V): C 176.580 176.580 178.278 -1.698 RESID 30 (V): CA 66.490 66.490 65.787 0.703 RESID 30 (V): CB 30.390 30.390 30.755 -0.364 RESID 30 (V): H 7.930 7.930 7.582 0.348 RESID 31 (V): N 119.110 119.110 118.307 0.803 RESID 31 (V): HA 3.210 3.210 3.740 -0.530 RESID 31 (V): C 177.750 177.750 177.774 -0.024 RESID 31 (V): CA 66.040 66.040 65.635 0.405 RESID 31 (V): CB 29.870 29.870 30.678 -0.808 RESID 31 (V): H 8.520 8.520 7.556 0.964 RESID 32 (T): N 118.400 118.400 113.713 4.687 RESID 32 (T): C 175.680 175.680 176.278 -0.598 RESID 32 (T): CA 66.440 66.440 66.953 -0.513 RESID 32 (T): CB 67.470 67.470 68.625 -1.155 RESID 32 (T): H 8.220 8.220 7.399 0.821 RESID 33 (S): N 118.470 118.470 117.883 0.587 RESID 33 (S): HA 4.330 4.330 4.233 0.097 RESID 33 (S): C 175.560 175.560 176.354 -0.794 RESID 33 (S): CA 60.860 60.860 61.449 -0.589 RESID 33 (S): CB 62.720 62.720 62.470 0.250 RESID 33 (S): H 7.820 7.820 7.523 0.297 RESID 34 (L): N 120.790 120.790 121.395 -0.605 RESID 34 (L): C 180.120 180.120 178.837 1.283 RESID 34 (L): CA 58.680 58.680 57.217 1.463 RESID 34 (L): CB 41.870 41.870 41.727 0.143 RESID 34 (L): H 8.940 8.940 7.332 1.608 RESID 35 (Q): N 117.680 117.680 116.822 0.858 RESID 35 (Q): HA 3.800 3.800 4.205 -0.405 RESID 35 (Q): C 176.160 176.160 178.505 -2.345 RESID 35 (Q): CA 58.910 58.910 57.314 1.596 RESID 35 (Q): CB 29.040 29.040 28.261 0.779 RESID 35 (Q): H 7.670 7.670 7.648 0.022 RESID 36 (K): N 124.070 124.070 119.721 4.349 RESID 36 (K): HA 4.000 4.000 4.075 -0.075 RESID 36 (K): C 178.720 178.720 177.602 1.118 RESID 36 (K): CA 59.100 59.100 58.692 0.408 RESID 36 (K): CB 31.480 31.480 32.020 -0.540 RESID 36 (K): H 8.100 8.100 7.595 0.505 RESID 37 (V): N 120.470 120.470 118.164 2.306 RESID 37 (V): HA 3.420 3.420 3.890 -0.470 RESID 37 (V): C 176.250 176.250 177.176 -0.926 RESID 37 (V): CA 65.610 65.610 64.105 1.505 RESID 37 (V): H 8.560 8.560 7.532 1.028 RESID 38 (L): N 119.990 119.990 120.716 -0.726 RESID 38 (L): C 176.920 176.920 179.003 -2.083 RESID 38 (L): CA 57.720 57.720 58.031 -0.311 RESID 38 (L): CB 41.040 41.040 40.764 0.276 RESID 38 (L): H 7.120 7.120 7.637 -0.517 RESID 39 (A): N 117.870 117.870 119.736 -1.866 RESID 39 (A): HA 3.780 3.780 3.968 -0.188 RESID 39 (A): C 177.770 177.770 178.560 -0.790 RESID 39 (A): CA 53.910 53.910 54.705 -0.795 RESID 39 (A): CB 17.370 17.370 18.415 -1.045 RESID 39 (A): H 7.540 7.540 7.849 -0.309 RESID 40 (K): N 117.340 117.340 117.756 -0.416 RESID 40 (K): HA 3.220 3.220 4.275 -1.055 RESID 40 (K): C 179.390 179.390 178.454 0.936 RESID 40 (K): CA 58.170 58.170 58.034 0.136 RESID 40 (K): CB 29.750 29.750 33.207 -3.457 RESID 40 (K): H 7.760 7.760 7.651 0.109 RESID 41 (E): N 119.510 119.510 121.167 -1.657 RESID 41 (E): HA 3.900 3.900 4.094 -0.194 RESID 41 (E): C 179.390 179.390 178.835 0.555 RESID 41 (E): CA 57.850 57.850 58.973 -1.123 RESID 41 (E): CB 28.720 28.720 29.493 -0.773 RESID 41 (E): H 8.810 8.810 7.918 0.892 RESID 42 (L): N 120.430 120.430 115.616 4.814 RESID 42 (L): HA 3.670 3.670 4.396 -0.726 RESID 42 (L): C 176.370 176.370 177.266 -0.896 RESID 42 (L): CA 57.650 57.650 54.910 2.740 RESID 42 (L): CB 41.040 41.040 41.337 -0.297 RESID 42 (L): H 8.200 8.200 7.409 0.791 RESID 43 (A): N 117.000 117.000 122.203 -5.203 RESID 43 (A): HA 4.030 4.030 4.422 -0.392 RESID 43 (A): C 177.510 177.510 178.226 -0.716 RESID 43 (A): CA 53.130 53.130 53.602 -0.472 RESID 43 (A): CB 19.230 19.230 20.383 -1.153 RESID 43 (A): H 7.850 7.850 7.854 -0.004 RESID 44 (T): N 107.520 107.520 109.444 -1.924 RESID 44 (T): HA 4.370 4.370 4.139 0.231 RESID 44 (T): C 174.160 174.160 175.154 -0.994 RESID 44 (T): CA 61.030 61.030 63.713 -2.683 RESID 44 (T): CB 69.200 69.200 69.111 0.089 RESID 44 (T): H 7.570 7.570 7.859 -0.289 RESID 45 (T): N 120.020 120.020 114.155 5.865 RESID 45 (T): HA 4.170 4.170 4.096 0.074 RESID 45 (T): C 175.160 175.160 173.693 1.467 RESID 45 (T): CA 63.160 63.160 63.076 0.084 RESID 45 (T): CB 68.750 68.750 67.840 0.910 RESID 45 (T): H 8.690 8.690 7.476 1.214 RESID 46 (G): N 108.110 108.110 108.186 -0.076 RESID 46 (G): C 171.890 171.890 172.527 -0.637 RESID 46 (G): CA 44.600 44.600 43.408 1.192 RESID 46 (G): H 8.300 8.300 7.872 0.428 RESID 47 (E): N 115.320 115.320 120.631 -5.311 RESID 47 (E): HA 5.330 5.330 4.600 0.730 RESID 47 (E): C 173.280 173.280 175.322 -2.042 RESID 47 (E): CA 54.060 54.060 55.621 -1.561 RESID 47 (E): CB 32.280 32.280 31.473 0.807 RESID 47 (E): H 7.210 7.210 8.532 -1.322 RESID 48 (V): N 118.460 118.460 124.924 -6.464 RESID 48 (V): HA 4.450 4.450 4.385 0.065 RESID 48 (V): C 171.500 171.500 174.459 -2.959 RESID 48 (V): CA 60.080 60.080 61.910 -1.830 RESID 48 (V): CB 32.510 32.510 34.729 -2.219 RESID 48 (V): H 8.810 8.810 8.687 0.123 RESID 49 (R): N 129.960 129.960 127.083 2.877 RESID 49 (R): HA 4.700 4.700 4.816 -0.116 RESID 49 (R): C 173.520 173.520 175.819 -2.299 RESID 49 (R): CA 54.960 54.960 55.315 -0.355 RESID 49 (R): CB 29.170 29.170 30.910 -1.740 RESID 49 (R): H 9.510 9.510 8.603 0.907 RESID 50 (L): N 129.550 129.550 127.828 1.722 RESID 50 (L): HA 4.440 4.440 4.697 -0.257 RESID 50 (L): C 171.890 171.890 175.405 -3.515 RESID 50 (L): CA 51.100 51.100 53.281 -2.181 RESID 50 (L): CB 41.740 41.740 43.364 -1.624 RESID 50 (L): H 8.960 8.960 8.928 0.032 RESID 51 (F): N 122.720 122.720 126.886 -4.166 RESID 51 (F): HA 3.750 3.750 4.280 -0.530 RESID 51 (F): C 173.520 173.520 175.622 -2.102 RESID 51 (F): CA 59.750 59.750 59.849 -0.099 RESID 51 (F): CB 36.610 36.610 39.216 -2.606 RESID 51 (F): H 7.960 7.960 8.860 -0.900 RESID 52 (D): N 122.670 122.670 125.324 -2.654 RESID 52 (D): HA 5.070 5.070 4.155 0.915 RESID 52 (D): C 175.160 175.160 175.179 -0.019 RESID 52 (D): CA 53.380 53.380 54.739 -1.359 RESID 52 (D): CB 39.950 39.950 39.433 0.517 RESID 52 (D): H 8.690 8.690 8.548 0.142 RESID 53 (I): N 121.190 121.190 119.043 2.147 RESID 53 (I): HA 3.980 3.980 4.162 -0.182 RESID 53 (I): C 174.950 174.950 174.929 0.021 RESID 53 (I): CA 63.530 63.530 62.672 0.858 RESID 53 (I): CB 37.000 37.000 39.992 -2.992 RESID 53 (I): H 8.710 8.710 7.937 0.773 RESID 54 (G): N 101.400 101.400 106.102 -4.702 RESID 54 (G): C 169.840 169.840 171.786 -1.946 RESID 54 (G): CA 43.740 43.740 44.929 -1.189 RESID 54 (G): H 6.690 6.690 8.212 -1.522 RESID 55 (K): N 119.440 119.440 120.394 -0.954 RESID 55 (K): HA 4.930 4.930 5.220 -0.290 RESID 55 (K): C 174.340 174.340 174.862 -0.522 RESID 55 (K): CA 54.190 54.190 54.133 0.057 RESID 55 (K): CB 33.660 33.660 36.544 -2.884 RESID 55 (K): H 8.110 8.110 7.683 0.427 RESID 56 (F): N 128.540 128.540 119.782 8.758 RESID 56 (F): HA 5.170 5.170 4.877 0.293 RESID 56 (F): C 174.040 174.040 175.238 -1.198 RESID 56 (F): CA 56.140 56.140 58.344 -2.204 RESID 56 (F): CB 41.100 41.100 39.928 1.172 RESID 56 (F): H 9.420 9.420 8.464 0.956 RESID 57 (K): N 120.820 120.820 124.360 -3.540 RESID 57 (K): HA 5.030 5.030 4.763 0.267 RESID 57 (K): C 173.280 173.280 174.684 -1.404 RESID 57 (K): CA 54.190 54.190 54.572 -0.382 RESID 57 (K): CB 36.420 36.420 35.424 0.996 RESID 57 (K): H 9.060 9.060 9.185 -0.125 RESID 58 (L): N 125.690 125.690 126.591 -0.901 RESID 58 (L): HA 4.950 4.950 4.770 0.180 RESID 58 (L): C 175.180 175.180 177.066 -1.886 RESID 58 (L): CA 52.890 52.890 53.353 -0.463 RESID 58 (L): CB 42.320 42.320 40.850 1.470 RESID 58 (L): H 8.420 8.420 8.596 -0.176 RESID 59 (V): N 125.770 125.770 122.213 3.557 RESID 59 (V): HA 4.540 4.540 4.800 -0.260 RESID 59 (V): C 174.690 174.690 174.250 0.440 RESID 59 (V): CA 59.780 59.780 60.123 -0.343 RESID 59 (V): CB 32.950 32.950 35.032 -2.082 RESID 59 (V): H 9.260 9.260 8.573 0.687 RESID 60 (T): N 119.180 119.180 119.541 -0.361 RESID 60 (T): C 174.250 174.250 174.917 -0.667 RESID 60 (T): CA 60.740 60.740 60.397 0.343 RESID 60 (T): CB 65.260 65.260 69.716 -4.456 RESID 60 (T): H 8.480 8.480 8.336 0.144 RESID 61 (T): N 117.840 117.840 120.725 -2.885 RESID 61 (T): C 173.550 173.550 174.768 -1.218 RESID 61 (T): CA 59.290 59.290 61.456 -2.166 RESID 61 (T): H 8.610 8.610 8.417 0.193 RESID 62 (K): N 122.610 122.610 121.235 1.375 RESID 62 (K): HA 4.480 4.480 4.316 0.164 RESID 62 (K): CA 53.750 53.750 55.659 -1.909 RESID 62 (K): H 8.380 8.380 8.430 -0.050 RESID 63 (P): C 176.780 176.780 176.587 0.193 RESID 64 (R): N 116.830 116.830 120.325 -3.495 RESID 64 (R): C 177.070 177.070 174.971 2.099 RESID 64 (R): CA 57.230 57.230 55.099 2.131 RESID 64 (R): H 8.130 8.130 8.486 -0.356 RESID 65 (T): N 127.240 127.240 116.120 11.120 RESID 65 (T): C 173.780 173.780 173.595 0.185 RESID 65 (T): CA 60.680 60.680 60.922 -0.242 RESID 65 (T): H 7.370 7.370 8.405 -1.035 RESID 66 (G): N 112.840 112.840 114.376 -1.536 RESID 66 (G): C 171.630 171.630 172.483 -0.853 RESID 66 (G): CA 43.610 43.610 43.670 -0.060 RESID 66 (G): H 8.760 8.760 8.324 0.436 RESID 67 (I): N 119.560 119.560 116.028 3.532 RESID 67 (I): C 175.110 175.110 174.645 0.465 RESID 67 (I): CA 58.220 58.220 58.814 -0.594 RESID 67 (I): H 8.310 8.310 8.109 0.201 RESID 68 (N): N 127.190 127.190 121.977 5.213 RESID 68 (N): CA 49.840 49.840 51.719 -1.879 RESID 68 (N): H 8.750 8.750 8.615 0.135 RESID 70 (K): N 128.540 128.540 116.111 12.429 RESID 70 (K): HA 4.530 4.530 4.510 0.020 RESID 70 (K): CA 57.270 57.270 56.365 0.905 RESID 70 (K): H 8.870 8.870 8.548 0.322 RESID 71 (T): C 174.770 174.770 173.707 1.063 RESID 71 (T): CA 60.650 60.650 60.102 0.548 RESID 72 (K): N 116.540 116.540 123.143 -6.603 RESID 72 (K): C 174.500 174.500 175.888 -1.388 RESID 72 (K): CA 56.710 56.710 56.762 -0.052 RESID 72 (K): H 8.450 8.450 8.612 -0.162 RESID 73 (Q): N 117.620 117.620 118.875 -1.255 RESID 73 (Q): HA 4.200 4.200 4.634 -0.434 RESID 73 (Q): C 174.700 174.700 173.952 0.748 RESID 73 (Q): CA 54.250 54.250 54.157 0.093 RESID 73 (Q): H 7.600 7.600 7.715 -0.115 RESID 74 (K): N 122.530 122.530 122.173 0.357 RESID 74 (K): C 175.840 175.840 175.351 0.489 RESID 74 (K): CA 55.900 55.900 54.951 0.949 RESID 74 (K): H 8.500 8.500 8.422 0.078 RESID 75 (I): N 121.120 121.120 124.728 -3.608 RESID 75 (I): HA 4.440 4.440 4.457 -0.017 RESID 75 (I): C 174.000 174.000 175.217 -1.217 RESID 75 (I): CA 58.750 58.750 59.665 -0.915 RESID 75 (I): H 8.480 8.480 8.745 -0.265 RESID 76 (Q): N 123.280 123.280 123.788 -0.508 RESID 76 (Q): C 174.000 174.000 175.098 -1.098 RESID 76 (Q): CA 54.220 54.220 54.477 -0.257 RESID 76 (Q): H 8.510 8.510 8.589 -0.079 RESID 77 (I): N 115.590 115.590 127.121 -11.531 RESID 77 (I): CA 60.710 60.710 58.753 1.957 RESID 77 (I): H 8.420 8.420 8.230 0.190 RESID 78 (P): C 176.070 176.070 176.290 -0.220 RESID 79 (A): N 123.150 123.150 122.137 1.013 RESID 79 (A): HA 3.990 3.990 4.596 -0.606 RESID 79 (A): C 176.740 176.740 177.303 -0.563 RESID 79 (A): CA 51.670 51.670 51.892 -0.222 RESID 79 (A): CB 18.710 18.710 19.948 -1.238 RESID 79 (A): H 8.490 8.490 8.397 0.093 RESID 80 (G): N 109.540 109.540 107.945 1.595 RESID 80 (G): C 172.350 172.350 172.129 0.221 RESID 80 (G): CA 43.650 43.650 44.361 -0.711 RESID 80 (G): H 7.960 7.960 8.441 -0.481 RESID 81 (K): N 120.310 120.310 117.962 2.348 RESID 81 (K): C 174.920 174.920 175.458 -0.538 RESID 81 (K): CA 54.330 54.330 54.910 -0.580 RESID 81 (K): H 8.330 8.330 8.204 0.126 RESID 82 (K): N 121.710 121.710 120.561 1.149 RESID 82 (K): HA 4.670 4.670 4.869 -0.199 RESID 82 (K): C 173.360 173.360 175.168 -1.808 RESID 82 (K): CA 53.910 53.910 54.120 -0.210 RESID 82 (K): CB 35.200 35.200 35.312 -0.112 RESID 82 (K): H 8.970 8.970 8.770 0.200 RESID 83 (I): N 123.310 123.310 119.691 3.619 RESID 83 (I): HA 4.700 4.700 5.183 -0.483 RESID 83 (I): C 173.820 173.820 175.864 -2.044 RESID 83 (I): CA 60.200 60.200 59.961 0.239 RESID 83 (I): CB 37.960 37.960 41.440 -3.480 RESID 83 (I): H 8.470 8.470 8.309 0.162 RESID 84 (K): N 127.190 127.190 123.555 3.635 RESID 84 (K): HA 4.700 4.700 4.765 -0.065 RESID 84 (K): C 173.770 173.770 174.147 -0.377 RESID 84 (K): CA 53.260 53.260 55.037 -1.777 RESID 84 (K): CB 35.070 35.070 36.253 -1.183 RESID 84 (K): H 9.160 9.160 9.182 -0.022 RESID 85 (L): N 125.120 125.120 125.173 -0.053 RESID 85 (L): HA 4.690 4.690 4.740 -0.050 RESID 85 (L): C 175.520 175.520 176.216 -0.696 RESID 85 (L): CA 52.080 52.080 54.325 -2.245 RESID 85 (L): CB 43.670 43.670 42.947 0.723 RESID 85 (L): H 8.620 8.620 8.718 -0.098 RESID 86 (T): N 124.610 124.610 121.403 3.207 RESID 86 (T): HA 4.550 4.550 4.527 0.023 RESID 86 (T): C 174.770 174.770 173.104 1.666 RESID 86 (T): CA 60.440 60.440 61.013 -0.573 RESID 86 (T): CB 68.040 68.040 70.194 -2.154 RESID 86 (T): H 8.770 8.770 8.408 0.362 RESID 87 (V): C 174.810 174.810 176.024 -1.214 RESID 87 (V): CA 63.170 63.170 60.565 2.605 RESID 88 (S): N 122.640 122.640 119.216 3.424 RESID 88 (S): HA 4.470 4.470 4.707 -0.237 RESID 88 (S): CA 56.790 56.790 57.417 -0.627 RESID 88 (S): H 8.330 8.330 8.892 -0.562 RESID 89 (K): C 176.560 176.560 178.001 -1.441 RESID 90 (I): N 117.640 117.640 118.739 -1.099 RESID 90 (I): HA 3.700 3.700 3.898 -0.198 RESID 90 (I): C 178.250 178.250 176.253 1.997 RESID 90 (I): CA 63.200 63.200 62.957 0.243 RESID 90 (I): CB 36.230 36.230 37.914 -1.684 RESID 90 (I): H 7.930 7.930 7.968 -0.038 RESID 91 (L): N 121.350 121.350 118.315 3.035 RESID 91 (L): HA 4.210 4.210 4.785 -0.575 RESID 91 (L): C 177.410 177.410 175.095 2.315 RESID 91 (L): CA 56.750 56.750 54.861 1.889 RESID 91 (L): CB 39.561 39.561 45.033 -5.472 RESID 91 (L): H 7.380 7.380 7.861 -0.481 RESID 92 (T): N 113.940 113.940 114.307 -0.367 RESID 92 (T): HA 3.670 3.670 4.717 -1.047 RESID 92 (T): C 176.170 176.170 173.509 2.661 RESID 92 (T): CA 66.150 66.150 62.533 3.617 RESID 92 (T): CB 66.950 66.950 69.318 -2.368 RESID 92 (T): H 7.780 7.780 7.651 0.129 RESID 93 (D): N 121.580 121.580 122.333 -0.753 RESID 93 (D): HA 4.360 4.360 4.730 -0.370 RESID 93 (D): C 178.020 178.020 175.046 2.974 RESID 93 (D): CA 56.140 56.140 54.085 2.055 RESID 93 (D): CB 38.730 38.730 41.767 -3.038 RESID 93 (D): H 8.790 8.790 7.816 0.974 RESID 94 (A): N 124.610 124.610 129.018 -4.408 RESID 94 (A): HA 4.130 4.130 3.990 0.140 RESID 94 (A): C 180.080 180.080 175.608 4.472 RESID 94 (A): CA 54.120 54.120 53.146 0.974 RESID 94 (A): CB 17.110 17.110 18.541 -1.431 RESID 94 (A): H 8.050 8.050 8.828 -0.778 RESID 95 (V): N 119.040 119.040 116.910 2.130 RESID 95 (V): HA 3.650 3.650 4.417 -0.767 RESID 95 (V): C 177.260 177.260 174.787 2.473 RESID 95 (V): CA 65.350 65.350 61.067 4.283 RESID 95 (V): CB 30.640 30.640 33.895 -3.255 RESID 95 (V): H 8.110 8.110 7.272 0.838 RESID 96 (D): N 119.550 119.550 124.660 -5.110 RESID 96 (D): HA 4.460 4.460 4.289 0.171 RESID 96 (D): C 176.710 176.710 177.384 -0.674 RESID 96 (D): CA 55.790 55.790 57.045 -1.255 RESID 96 (D): CB 40.140 40.140 39.766 0.374 RESID 96 (D): H 7.970 7.970 8.739 -0.768 RESID 97 (S): N 112.600 112.600 117.701 -5.101 RESID 97 (S): HA 4.420 4.420 4.313 0.107 RESID 97 (S): CA 58.290 58.290 60.158 -1.868 RESID 97 (S): CB 62.720 62.720 64.350 -1.630 RESID 97 (S): H 7.870 7.870 8.314 -0.444 RESID 98 (H): N 122.580 122.580 121.078 1.502 RESID 98 (H): HA 4.090 4.090 4.770 -0.680 RESID 98 (H): C 173.400 173.400 173.088 0.312 RESID 98 (H): CA 57.400 57.400 55.990 1.410 RESID 98 (H): CB 29.810 29.810 31.089 -1.279 RESID 98 (H): H 7.340 7.340 7.834 -0.494 N HA C CA CB H RESID 3 (K): 0.839 ----- -0.172 -0.712 ----- 0.040 RESID 4 (I): -0.256 -0.027 -0.259 -0.617 ----- -0.251 RESID 5 (K): -1.539 ----- -1.930 -1.272 ----- -0.159 RESID 6 (S): -2.782 ----- -0.354 -2.130 ----- -0.299 RESID 7 (L): 3.857 ----- 2.219 0.205 -1.712 0.695 RESID 8 (S): 9.468 -0.149 -1.866 -0.913 0.285 0.829 RESID 9 (A): -0.268 0.185 -0.666 0.338 ----- 0.265 RESID 10 (A): -3.112 ----- 0.602 -0.212 -0.995 -0.100 RESID 11 (E): 1.111 -0.136 0.047 0.134 -0.181 -0.328 RESID 12 (Y): 7.218 ----- 2.954 0.207 -2.020 1.025 RESID 13 (L): 0.666 0.218 0.042 1.457 -0.339 1.184 RESID 14 (K): 2.301 -0.094 -2.011 0.197 -0.781 -0.137 RESID 15 (E): -0.145 -0.237 2.266 1.841 -1.804 0.678 RESID 16 (M): -2.965 -0.084 2.892 3.732 2.149 0.510 RESID 17 (A): 5.176 0.235 0.895 -0.356 -0.765 1.154 RESID 18 (D): 4.469 -0.059 1.682 0.858 -1.355 0.482 RESID 19 (E): -2.644 -0.329 2.439 1.927 -1.044 -0.197 RESID 20 (T): -7.546 -0.507 1.343 1.423 0.347 0.397 RESID 21 (N): -4.633 -0.377 -2.756 0.639 -2.213 0.066 RESID 22 (I): 6.634 -0.457 -0.355 -2.057 -1.990 -0.302 RESID 23 (K): 4.698 -0.385 4.531 0.734 -3.856 1.162 RESID 24 (V): 4.925 ----- 0.056 2.173 -3.281 0.250 RESID 25 (Q): -2.146 ----- -0.200 0.741 -1.283 0.384 RESID 26 (D): -0.516 0.095 -0.630 -0.817 -0.776 -1.686 RESID 27 (I): 1.516 ----- -0.222 1.981 -1.258 0.575 RESID 28 (R): 0.285 ----- -0.580 0.099 -1.137 1.037 RESID 29 (L): 0.595 -0.031 0.468 -0.344 -1.031 -0.154 RESID 30 (V): 1.578 -0.344 -1.698 0.703 -0.364 0.348 RESID 31 (V): 0.803 -0.530 -0.024 0.405 -0.808 0.964 RESID 32 (T): 4.687 ----- -0.598 -0.513 -1.155 0.821 RESID 33 (S): 0.587 0.097 -0.794 -0.589 0.250 0.297 RESID 34 (L): -0.605 ----- 1.283 1.463 0.143 1.608 RESID 35 (Q): 0.858 -0.405 -2.345 1.596 0.779 0.022 RESID 36 (K): 4.349 -0.075 1.118 0.408 -0.540 0.505 RESID 37 (V): 2.306 -0.470 -0.926 1.505 ----- 1.028 RESID 38 (L): -0.726 ----- -2.083 -0.311 0.276 -0.517 RESID 39 (A): -1.866 -0.188 -0.790 -0.795 -1.045 -0.309 RESID 40 (K): -0.416 -1.055 0.936 0.136 -3.457 0.109 RESID 41 (E): -1.657 -0.194 0.555 -1.123 -0.773 0.892 RESID 42 (L): 4.814 -0.726 -0.896 2.740 -0.297 0.791 RESID 43 (A): -5.203 -0.392 -0.716 -0.472 -1.153 -0.004 RESID 44 (T): -1.924 0.231 -0.994 -2.683 0.089 -0.289 RESID 45 (T): 5.865 0.074 1.467 0.084 0.910 1.214 RESID 46 (G): -0.076 ----- -0.637 1.192 ----- 0.428 RESID 47 (E): -5.311 0.730 -2.042 -1.561 0.807 -1.322 RESID 48 (V): -6.464 0.065 -2.959 -1.830 -2.219 0.123 RESID 49 (R): 2.877 -0.116 -2.299 -0.355 -1.740 0.907 RESID 50 (L): 1.722 -0.257 -3.515 -2.181 -1.624 0.032 RESID 51 (F): -4.166 -0.530 -2.102 -0.099 -2.606 -0.900 RESID 52 (D): -2.654 0.915 -0.019 -1.359 0.517 0.142 RESID 53 (I): 2.147 -0.182 0.021 0.858 -2.992 0.773 RESID 54 (G): -4.702 ----- -1.946 -1.189 ----- -1.522 RESID 55 (K): -0.954 -0.290 -0.522 0.057 -2.884 0.427 RESID 56 (F): 8.758 0.293 -1.198 -2.204 1.172 0.956 RESID 57 (K): -3.540 0.267 -1.404 -0.382 0.996 -0.125 RESID 58 (L): -0.901 0.180 -1.886 -0.463 1.470 -0.176 RESID 59 (V): 3.557 -0.260 0.440 -0.343 -2.082 0.687 RESID 60 (T): -0.361 ----- -0.667 0.343 -4.456 0.144 RESID 61 (T): -2.885 ----- -1.218 -2.166 ----- 0.193 RESID 62 (K): 1.375 0.164 ----- -1.909 ----- -0.050 RESID 63 (P): ----- ----- 0.193 ----- ----- ----- RESID 64 (R): -3.495 ----- 2.099 2.131 ----- -0.356 RESID 65 (T): 11.120 ----- 0.185 -0.242 ----- -1.035 RESID 66 (G): -1.536 ----- -0.853 -0.060 ----- 0.436 RESID 67 (I): 3.532 ----- 0.465 -0.594 ----- 0.201 RESID 68 (N): 5.213 ----- ----- -1.879 ----- 0.135 RESID 70 (K): 12.429 0.020 ----- 0.905 ----- 0.322 RESID 71 (T): ----- ----- 1.063 0.548 ----- ----- RESID 72 (K): -6.603 ----- -1.388 -0.052 ----- -0.162 RESID 73 (Q): -1.255 -0.434 0.748 0.093 ----- -0.115 RESID 74 (K): 0.357 ----- 0.489 0.949 ----- 0.078 RESID 75 (I): -3.608 -0.017 -1.217 -0.915 ----- -0.265 RESID 76 (Q): -0.508 ----- -1.098 -0.257 ----- -0.079 RESID 77 (I): -11.531 ----- ----- 1.957 ----- 0.190 RESID 78 (P): ----- ----- -0.220 ----- ----- ----- RESID 79 (A): 1.013 -0.606 -0.563 -0.222 -1.238 0.093 RESID 80 (G): 1.595 ----- 0.221 -0.711 ----- -0.481 RESID 81 (K): 2.348 ----- -0.538 -0.580 ----- 0.126 RESID 82 (K): 1.149 -0.199 -1.808 -0.210 -0.112 0.200 RESID 83 (I): 3.619 -0.483 -2.044 0.239 -3.480 0.162 RESID 84 (K): 3.635 -0.065 -0.377 -1.777 -1.183 -0.022 RESID 85 (L): -0.053 -0.050 -0.696 -2.245 0.723 -0.098 RESID 86 (T): 3.207 0.023 1.666 -0.573 -2.154 0.362 RESID 87 (V): ----- ----- -1.214 2.605 ----- ----- RESID 88 (S): 3.424 -0.237 ----- -0.627 ----- -0.562 RESID 89 (K): ----- ----- -1.441 ----- ----- ----- RESID 90 (I): -1.099 -0.198 1.997 0.243 -1.684 -0.038 RESID 91 (L): 3.035 -0.575 2.315 1.889 -5.472 -0.481 RESID 92 (T): -0.367 -1.047 2.661 3.617 -2.368 0.129 RESID 93 (D): -0.753 -0.370 2.974 2.055 -3.038 0.974 RESID 94 (A): -4.408 0.140 4.472 0.974 -1.431 -0.778 RESID 95 (V): 2.130 -0.767 2.473 4.283 -3.255 0.838 RESID 96 (D): -5.110 0.171 -0.674 -1.255 0.374 -0.768 RESID 97 (S): -5.101 0.107 ----- -1.868 -1.630 -0.444 RESID 98 (H): 1.502 -0.680 0.312 1.410 -1.279 -0.494 DATA CS_STAT_INFO N RMS: 4.043 ppm Count: 91 Average Difference: -0.453 +/- 4.040 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 66 Average Difference: 0.131 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.603 ppm Count: 90 Average Difference: 0.086 +/- 1.610 ppm DATA CS_STAT_INFO CA RMS: 1.406 ppm Count: 93 Average Difference: -0.088 +/- 1.411 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 65 Average Difference: 1.155 +/- 1.493 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 91 Average Difference: -0.145 +/- 0.613 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 126.010 -0.320 RESID 2 (A): C 176.530 176.530 175.832 0.698 RESID 2 (A): CA 51.730 51.730 51.477 0.253 RESID 2 (A): H 8.250 8.250 8.542 -0.292 RESID 3 (K): N 121.040 121.040 120.694 0.346 RESID 3 (K): C 175.520 175.520 175.270 0.250 RESID 3 (K): CA 55.230 55.230 55.729 -0.499 RESID 3 (K): H 8.210 8.210 8.412 -0.202 RESID 4 (I): N 122.490 122.490 122.594 -0.104 RESID 4 (I): HA 4.180 4.180 4.115 0.065 RESID 4 (I): C 174.950 174.950 176.012 -1.062 RESID 4 (I): CA 59.870 59.870 61.255 -1.385 RESID 4 (I): H 8.170 8.170 8.342 -0.172 RESID 5 (K): N 126.600 126.600 128.056 -1.456 RESID 5 (K): C 174.330 174.330 176.065 -1.735 RESID 5 (K): CA 55.060 55.060 56.070 -1.010 RESID 5 (K): H 8.320 8.320 8.368 -0.048 RESID 6 (S): N 118.400 118.400 119.173 -0.773 RESID 6 (S): C 174.220 174.220 173.923 0.297 RESID 6 (S): CA 56.300 56.300 58.063 -1.763 RESID 6 (S): H 8.200 8.200 8.403 -0.203 RESID 7 (L): N 125.400 125.400 121.437 3.963 RESID 7 (L): C 177.730 177.730 175.317 2.413 RESID 7 (L): CA 54.950 54.950 55.024 -0.074 RESID 7 (L): CB 42.000 42.000 43.333 -1.333 RESID 7 (L): H 9.050 9.050 8.256 0.794 RESID 8 (S): N 124.870 124.870 116.414 8.456 RESID 8 (S): HA 4.510 4.510 4.762 -0.252 RESID 8 (S): C 173.810 173.810 175.909 -2.099 RESID 8 (S): CA 56.740 56.740 56.947 -0.207 RESID 8 (S): CB 64.390 64.390 64.407 -0.017 RESID 8 (S): H 9.140 9.140 8.216 0.924 RESID 9 (A): N 124.340 124.340 124.881 -0.541 RESID 9 (A): HA 4.400 4.400 4.117 0.283 RESID 9 (A): C 178.940 178.940 179.563 -0.623 RESID 9 (A): CA 54.940 54.940 54.972 -0.032 RESID 9 (A): H 8.710 8.710 8.499 0.211 RESID 10 (A): N 117.990 117.990 119.488 -1.498 RESID 10 (A): C 180.600 180.600 179.624 0.976 RESID 10 (A): CA 54.380 54.380 53.943 0.437 RESID 10 (A): CB 17.240 17.240 18.266 -1.026 RESID 10 (A): H 8.380 8.380 8.408 -0.028 RESID 11 (E): N 118.900 118.900 119.169 -0.269 RESID 11 (E): HA 4.040 4.040 4.173 -0.133 RESID 11 (E): C 177.770 177.770 177.575 0.195 RESID 11 (E): CA 58.210 58.210 57.516 0.694 RESID 11 (E): CB 29.310 29.310 29.343 -0.033 RESID 11 (E): H 7.780 7.780 8.083 -0.303 RESID 12 (Y): N 125.590 125.590 119.263 6.327 RESID 12 (Y): C 179.280 179.280 176.743 2.537 RESID 12 (Y): CA 59.690 59.690 59.119 0.571 RESID 12 (Y): CB 37.530 37.530 39.058 -1.528 RESID 12 (Y): H 8.800 8.800 7.671 1.129 RESID 13 (L): N 118.240 118.240 117.706 0.534 RESID 13 (L): HA 4.130 4.130 3.661 0.469 RESID 13 (L): C 177.790 177.790 177.825 -0.035 RESID 13 (L): CA 58.180 58.180 57.427 0.753 RESID 13 (L): CB 41.290 41.290 41.491 -0.201 RESID 13 (L): H 8.770 8.770 7.458 1.312 RESID 14 (K): N 118.870 118.870 116.288 2.582 RESID 14 (K): HA 3.980 3.980 3.966 0.014 RESID 14 (K): C 177.090 177.090 178.760 -1.670 RESID 14 (K): CA 58.610 58.610 58.698 -0.088 RESID 14 (K): CB 31.220 31.220 31.880 -0.659 RESID 14 (K): H 7.790 7.790 8.028 -0.238 RESID 15 (E): N 119.560 119.560 119.890 -0.330 RESID 15 (E): HA 4.050 4.050 4.227 -0.177 RESID 15 (E): C 179.660 179.660 178.155 1.505 RESID 15 (E): CA 59.260 59.260 57.821 1.439 RESID 15 (E): CB 28.010 28.010 29.537 -1.527 RESID 15 (E): H 8.330 8.330 7.926 0.404 RESID 16 (M): N 116.760 116.760 118.883 -2.123 RESID 16 (M): HA 4.420 4.420 4.216 0.204 RESID 16 (M): C 178.960 178.960 176.754 2.206 RESID 16 (M): CA 58.200 58.200 56.071 2.129 RESID 16 (M): CB 34.370 34.370 32.084 2.286 RESID 16 (M): H 7.940 7.940 7.269 0.671 RESID 17 (A): N 128.000 128.000 122.009 5.991 RESID 17 (A): HA 4.210 4.210 3.993 0.217 RESID 17 (A): C 179.620 179.620 179.185 0.435 RESID 17 (A): CA 54.760 54.760 54.698 0.062 RESID 17 (A): CB 17.750 17.750 18.166 -0.416 RESID 17 (A): H 8.820 8.820 7.604 1.216 RESID 18 (D): N 119.660 119.660 117.035 2.625 RESID 18 (D): HA 4.420 4.420 4.490 -0.070 RESID 18 (D): C 177.750 177.750 177.175 0.575 RESID 18 (D): CA 55.790 55.790 55.547 0.243 RESID 18 (D): CB 38.980 38.980 40.667 -1.687 RESID 18 (D): H 8.770 8.770 8.473 0.297 RESID 19 (E): N 117.150 117.150 119.222 -2.072 RESID 19 (E): HA 4.190 4.190 4.227 -0.037 RESID 19 (E): C 177.540 177.540 177.167 0.373 RESID 19 (E): CA 57.750 57.750 57.639 0.111 RESID 19 (E): CB 29.360 29.360 30.390 -1.030 RESID 19 (E): H 7.620 7.620 7.812 -0.192 RESID 20 (T): N 105.730 105.730 114.532 -8.802 RESID 20 (T): HA 4.120 4.120 4.250 -0.130 RESID 20 (T): C 174.800 174.800 174.337 0.463 RESID 20 (T): CA 62.200 62.200 63.120 -0.920 RESID 20 (T): CB 70.870 70.870 67.827 3.043 RESID 20 (T): H 7.900 7.900 7.939 -0.039 RESID 21 (N): N 116.950 116.950 123.982 -7.032 RESID 21 (N): HA 4.390 4.390 4.806 -0.416 RESID 21 (N): C 173.060 173.060 175.741 -2.681 RESID 21 (N): CA 54.210 54.210 53.714 0.496 RESID 21 (N): CB 36.870 36.870 39.510 -2.640 RESID 21 (N): H 8.460 8.460 8.339 0.121 RESID 22 (I): N 121.830 121.830 115.027 6.803 RESID 22 (I): HA 4.140 4.140 4.340 -0.200 RESID 22 (I): C 174.780 174.780 175.159 -0.379 RESID 22 (I): CA 59.100 59.100 61.474 -2.374 RESID 22 (I): CB 37.060 37.060 38.415 -1.355 RESID 22 (I): H 7.680 7.680 8.288 -0.608 RESID 23 (K): N 124.750 124.750 118.159 6.591 RESID 23 (K): HA 4.140 4.140 4.453 -0.313 RESID 23 (K): C 178.550 178.550 173.827 4.723 RESID 23 (K): CA 55.940 55.940 55.707 0.233 RESID 23 (K): CB 31.670 31.670 34.827 -3.156 RESID 23 (K): H 8.510 8.510 7.222 1.288 RESID 24 (V): N 122.570 122.570 118.829 3.741 RESID 24 (V): C 176.350 176.350 176.127 0.223 RESID 24 (V): CA 66.090 66.090 63.764 2.326 RESID 24 (V): CB 30.640 30.640 33.986 -3.346 RESID 24 (V): H 8.800 8.800 8.730 0.070 RESID 25 (Q): N 117.730 117.730 120.170 -2.440 RESID 25 (Q): C 177.420 177.420 177.968 -0.548 RESID 25 (Q): CA 58.500 58.500 58.137 0.363 RESID 25 (Q): CB 26.800 26.800 27.818 -1.018 RESID 25 (Q): H 8.950 8.950 8.641 0.309 RESID 26 (D): N 120.360 120.360 120.197 0.163 RESID 26 (D): HA 4.610 4.610 4.489 0.120 RESID 26 (D): C 177.320 177.320 178.325 -1.005 RESID 26 (D): CA 55.980 55.980 56.857 -0.877 RESID 26 (D): CB 39.240 39.240 40.153 -0.913 RESID 26 (D): H 7.100 7.100 8.665 -1.565 RESID 27 (I): N 120.730 120.730 119.689 1.041 RESID 27 (I): C 177.470 177.470 177.420 0.050 RESID 27 (I): CA 65.110 65.110 62.406 2.704 RESID 27 (I): CB 35.840 35.840 36.760 -0.920 RESID 27 (I): H 7.950 7.950 7.388 0.562 RESID 28 (R): N 118.340 118.340 119.477 -1.137 RESID 28 (R): C 178.150 178.150 178.453 -0.303 RESID 28 (R): CA 59.040 59.040 59.642 -0.602 RESID 28 (R): CB 28.910 28.910 29.910 -1.000 RESID 28 (R): H 8.640 8.640 7.650 0.990 RESID 29 (L): N 119.800 119.800 119.641 0.159 RESID 29 (L): HA 4.050 4.050 4.225 -0.175 RESID 29 (L): C 178.970 178.970 178.380 0.590 RESID 29 (L): CA 57.150 57.150 57.611 -0.461 RESID 29 (L): CB 40.840 40.840 41.757 -0.917 RESID 29 (L): H 7.340 7.340 7.516 -0.176 RESID 30 (V): N 120.200 120.200 120.708 -0.508 RESID 30 (V): HA 3.410 3.410 3.819 -0.409 RESID 30 (V): C 176.580 176.580 179.188 -2.608 RESID 30 (V): CA 66.490 66.490 66.017 0.473 RESID 30 (V): CB 30.390 30.390 30.971 -0.581 RESID 30 (V): H 7.930 7.930 7.346 0.584 RESID 31 (V): N 119.110 119.110 119.093 0.017 RESID 31 (V): HA 3.210 3.210 3.739 -0.529 RESID 31 (V): C 177.750 177.750 177.316 0.434 RESID 31 (V): CA 66.040 66.040 66.188 -0.148 RESID 31 (V): CB 29.870 29.870 31.147 -1.277 RESID 31 (V): H 8.520 8.520 8.147 0.373 RESID 32 (T): N 118.400 118.400 115.536 2.864 RESID 32 (T): C 175.680 175.680 176.573 -0.893 RESID 32 (T): CA 66.440 66.440 66.217 0.223 RESID 32 (T): CB 67.470 67.470 68.932 -1.462 RESID 32 (T): H 8.220 8.220 7.484 0.736 RESID 33 (S): N 118.470 118.470 118.500 -0.030 RESID 33 (S): HA 4.330 4.330 4.165 0.165 RESID 33 (S): C 175.560 175.560 176.694 -1.134 RESID 33 (S): CA 60.860 60.860 61.645 -0.785 RESID 33 (S): CB 62.720 62.720 62.294 0.426 RESID 33 (S): H 7.820 7.820 8.582 -0.762 RESID 34 (L): N 120.790 120.790 121.434 -0.644 RESID 34 (L): C 180.120 180.120 178.771 1.349 RESID 34 (L): CA 58.680 58.680 57.180 1.500 RESID 34 (L): CB 41.870 41.870 41.697 0.173 RESID 34 (L): H 8.940 8.940 7.302 1.638 RESID 35 (Q): N 117.680 117.680 116.944 0.736 RESID 35 (Q): HA 3.800 3.800 4.132 -0.332 RESID 35 (Q): C 176.160 176.160 178.488 -2.328 RESID 35 (Q): CA 58.910 58.910 57.685 1.224 RESID 35 (Q): CB 29.040 29.040 28.361 0.679 RESID 35 (Q): H 7.670 7.670 7.762 -0.092 RESID 36 (K): N 124.070 124.070 119.660 4.410 RESID 36 (K): HA 4.000 4.000 4.030 -0.030 RESID 36 (K): C 178.720 178.720 178.294 0.426 RESID 36 (K): CA 59.100 59.100 59.085 0.015 RESID 36 (K): CB 31.480 31.480 32.223 -0.743 RESID 36 (K): H 8.100 8.100 7.387 0.713 RESID 37 (V): N 120.470 120.470 117.099 3.371 RESID 37 (V): HA 3.420 3.420 3.878 -0.458 RESID 37 (V): C 176.250 176.250 177.241 -0.991 RESID 37 (V): CA 65.610 65.610 65.249 0.361 RESID 37 (V): H 8.560 8.560 7.638 0.922 RESID 38 (L): N 119.990 119.990 120.666 -0.676 RESID 38 (L): C 176.920 176.920 178.115 -1.195 RESID 38 (L): CA 57.720 57.720 56.729 0.991 RESID 38 (L): CB 41.040 41.040 40.759 0.281 RESID 38 (L): H 7.120 7.120 7.685 -0.565 RESID 39 (A): N 117.870 117.870 120.764 -2.894 RESID 39 (A): HA 3.780 3.780 4.056 -0.276 RESID 39 (A): C 177.770 177.770 178.499 -0.729 RESID 39 (A): CA 53.910 53.910 54.817 -0.907 RESID 39 (A): CB 17.370 17.370 18.235 -0.865 RESID 39 (A): H 7.540 7.540 7.878 -0.338 RESID 40 (K): N 117.340 117.340 116.669 0.671 RESID 40 (K): HA 3.220 3.220 4.326 -1.106 RESID 40 (K): C 179.390 179.390 178.466 0.924 RESID 40 (K): CA 58.170 58.170 57.671 0.499 RESID 40 (K): CB 29.750 29.750 33.535 -3.785 RESID 40 (K): H 7.760 7.760 7.390 0.370 RESID 41 (E): N 119.510 119.510 122.059 -2.549 RESID 41 (E): HA 3.900 3.900 4.126 -0.226 RESID 41 (E): C 179.390 179.390 178.990 0.400 RESID 41 (E): CA 57.850 57.850 58.713 -0.863 RESID 41 (E): CB 28.720 28.720 29.468 -0.748 RESID 41 (E): H 8.810 8.810 7.962 0.848 RESID 42 (L): N 120.430 120.430 119.514 0.916 RESID 42 (L): HA 3.670 3.670 4.296 -0.626 RESID 42 (L): C 176.370 176.370 179.261 -2.891 RESID 42 (L): CA 57.650 57.650 56.760 0.890 RESID 42 (L): CB 41.040 41.040 40.986 0.054 RESID 42 (L): H 8.200 8.200 7.937 0.263 RESID 43 (A): N 117.000 117.000 120.503 -3.503 RESID 43 (A): HA 4.030 4.030 4.041 -0.011 RESID 43 (A): C 177.510 177.510 177.930 -0.420 RESID 43 (A): CA 53.130 53.130 54.480 -1.351 RESID 43 (A): CB 19.230 19.230 18.712 0.517 RESID 43 (A): H 7.850 7.850 8.227 -0.377 RESID 44 (T): N 107.520 107.520 106.272 1.248 RESID 44 (T): HA 4.370 4.370 4.371 -0.001 RESID 44 (T): C 174.160 174.160 174.546 -0.386 RESID 44 (T): CA 61.030 61.030 61.309 -0.279 RESID 44 (T): CB 69.200 69.200 68.828 0.372 RESID 44 (T): H 7.570 7.570 7.436 0.134 RESID 45 (T): N 120.020 120.020 112.846 7.174 RESID 45 (T): HA 4.170 4.170 3.963 0.207 RESID 45 (T): C 175.160 175.160 174.119 1.041 RESID 45 (T): CA 63.160 63.160 63.839 -0.679 RESID 45 (T): CB 68.750 68.750 66.900 1.850 RESID 45 (T): H 8.690 8.690 7.799 0.891 RESID 46 (G): N 108.110 108.110 107.524 0.586 RESID 46 (G): C 171.890 171.890 172.922 -1.032 RESID 46 (G): CA 44.600 44.600 43.881 0.719 RESID 46 (G): H 8.300 8.300 7.893 0.407 RESID 47 (E): N 115.320 115.320 122.881 -7.561 RESID 47 (E): HA 5.330 5.330 4.502 0.828 RESID 47 (E): C 173.280 173.280 175.462 -2.182 RESID 47 (E): CA 54.060 54.060 55.728 -1.668 RESID 47 (E): CB 32.280 32.280 31.648 0.632 RESID 47 (E): H 7.210 7.210 8.610 -1.400 RESID 48 (V): N 118.460 118.460 124.362 -5.902 RESID 48 (V): HA 4.450 4.450 4.467 -0.017 RESID 48 (V): C 171.500 171.500 174.458 -2.958 RESID 48 (V): CA 60.080 60.080 61.000 -0.920 RESID 48 (V): CB 32.510 32.510 35.427 -2.917 RESID 48 (V): H 8.810 8.810 8.627 0.183 RESID 49 (R): N 129.960 129.960 125.975 3.985 RESID 49 (R): HA 4.700 4.700 4.745 -0.045 RESID 49 (R): C 173.520 173.520 175.114 -1.594 RESID 49 (R): CA 54.960 54.960 55.208 -0.248 RESID 49 (R): CB 29.170 29.170 32.473 -3.303 RESID 49 (R): H 9.510 9.510 8.637 0.873 RESID 50 (L): N 129.550 129.550 126.320 3.230 RESID 50 (L): HA 4.440 4.440 4.766 -0.326 RESID 50 (L): C 171.890 171.890 175.430 -3.540 RESID 50 (L): CA 51.100 51.100 53.639 -2.538 RESID 50 (L): CB 41.740 41.740 43.952 -2.212 RESID 50 (L): H 8.960 8.960 9.022 -0.062 RESID 51 (F): N 122.720 122.720 125.457 -2.737 RESID 51 (F): HA 3.750 3.750 4.394 -0.644 RESID 51 (F): C 173.520 173.520 176.208 -2.688 RESID 51 (F): CA 59.750 59.750 59.995 -0.245 RESID 51 (F): CB 36.610 36.610 40.096 -3.486 RESID 51 (F): H 7.960 7.960 8.707 -0.747 RESID 52 (D): N 122.670 122.670 123.733 -1.063 RESID 52 (D): HA 5.070 5.070 4.089 0.981 RESID 52 (D): C 175.160 175.160 175.096 0.064 RESID 52 (D): CA 53.380 53.380 55.402 -2.022 RESID 52 (D): CB 39.950 39.950 39.503 0.447 RESID 52 (D): H 8.690 8.690 8.308 0.382 RESID 53 (I): N 121.190 121.190 118.227 2.963 RESID 53 (I): HA 3.980 3.980 4.213 -0.233 RESID 53 (I): C 174.950 174.950 175.061 -0.111 RESID 53 (I): CA 63.530 63.530 62.352 1.179 RESID 53 (I): CB 37.000 37.000 39.889 -2.889 RESID 53 (I): H 8.710 8.710 7.352 1.358 RESID 54 (G): N 101.400 101.400 105.356 -3.956 RESID 54 (G): C 169.840 169.840 171.469 -1.629 RESID 54 (G): CA 43.740 43.740 45.587 -1.847 RESID 54 (G): H 6.690 6.690 8.008 -1.318 RESID 55 (K): N 119.440 119.440 117.856 1.584 RESID 55 (K): HA 4.930 4.930 4.895 0.035 RESID 55 (K): C 174.340 174.340 174.686 -0.346 RESID 55 (K): CA 54.190 54.190 54.350 -0.160 RESID 55 (K): CB 33.660 33.660 36.306 -2.646 RESID 55 (K): H 8.110 8.110 8.534 -0.424 RESID 56 (F): N 128.540 128.540 120.946 7.594 RESID 56 (F): HA 5.170 5.170 4.959 0.211 RESID 56 (F): C 174.040 174.040 175.598 -1.558 RESID 56 (F): CA 56.140 56.140 57.781 -1.641 RESID 56 (F): CB 41.100 41.100 39.867 1.233 RESID 56 (F): H 9.420 9.420 9.263 0.157 RESID 57 (K): N 120.820 120.820 124.501 -3.681 RESID 57 (K): HA 5.030 5.030 4.711 0.319 RESID 57 (K): C 173.280 173.280 174.811 -1.531 RESID 57 (K): CA 54.190 54.190 55.221 -1.030 RESID 57 (K): CB 36.420 36.420 34.882 1.538 RESID 57 (K): H 9.060 9.060 9.156 -0.096 RESID 58 (L): N 125.690 125.690 124.637 1.053 RESID 58 (L): HA 4.950 4.950 4.937 0.013 RESID 58 (L): C 175.180 175.180 177.299 -2.119 RESID 58 (L): CA 52.890 52.890 52.856 0.034 RESID 58 (L): CB 42.320 42.320 41.154 1.166 RESID 58 (L): H 8.420 8.420 8.542 -0.122 RESID 59 (V): N 125.770 125.770 120.747 5.023 RESID 59 (V): HA 4.540 4.540 4.783 -0.243 RESID 59 (V): C 174.690 174.690 174.961 -0.271 RESID 59 (V): CA 59.780 59.780 60.132 -0.352 RESID 59 (V): CB 32.950 32.950 34.529 -1.579 RESID 59 (V): H 9.260 9.260 8.972 0.288 RESID 60 (T): N 119.180 119.180 115.598 3.582 RESID 60 (T): C 174.250 174.250 174.489 -0.239 RESID 60 (T): CA 60.740 60.740 60.095 0.645 RESID 60 (T): CB 65.260 65.260 70.362 -5.102 RESID 60 (T): H 8.480 8.480 8.223 0.257 RESID 61 (T): N 117.840 117.840 115.643 2.197 RESID 61 (T): C 173.550 173.550 174.185 -0.635 RESID 61 (T): CA 59.290 59.290 60.703 -1.413 RESID 61 (T): H 8.610 8.610 8.831 -0.221 RESID 62 (K): N 122.610 122.610 127.051 -4.441 RESID 62 (K): HA 4.480 4.480 4.235 0.245 RESID 62 (K): CA 53.750 53.750 56.122 -2.372 RESID 62 (K): H 8.380 8.380 8.626 -0.246 RESID 63 (P): C 176.780 176.780 176.506 0.274 RESID 64 (R): N 116.830 116.830 117.990 -1.160 RESID 64 (R): C 177.070 177.070 174.985 2.085 RESID 64 (R): CA 57.230 57.230 55.074 2.156 RESID 64 (R): H 8.130 8.130 8.302 -0.172 RESID 65 (T): N 127.240 127.240 114.395 12.845 RESID 65 (T): C 173.780 173.780 173.892 -0.112 RESID 65 (T): CA 60.680 60.680 59.622 1.058 RESID 65 (T): H 7.370 7.370 8.287 -0.917 RESID 66 (G): N 112.840 112.840 111.010 1.830 RESID 66 (G): C 171.630 171.630 171.931 -0.301 RESID 66 (G): CA 43.610 43.610 44.492 -0.882 RESID 66 (G): H 8.760 8.760 8.093 0.667 RESID 67 (I): N 119.560 119.560 115.216 4.344 RESID 67 (I): C 175.110 175.110 174.248 0.862 RESID 67 (I): CA 58.220 58.220 58.483 -0.263 RESID 67 (I): H 8.310 8.310 8.125 0.185 RESID 68 (N): N 127.190 127.190 121.902 5.288 RESID 68 (N): CA 49.840 49.840 51.611 -1.770 RESID 68 (N): H 8.750 8.750 8.838 -0.088 RESID 70 (K): N 128.540 128.540 118.075 10.465 RESID 70 (K): HA 4.530 4.530 4.540 -0.010 RESID 70 (K): CA 57.270 57.270 56.200 1.070 RESID 70 (K): H 8.870 8.870 8.810 0.060 RESID 71 (T): C 174.770 174.770 173.774 0.996 RESID 71 (T): CA 60.650 60.650 60.481 0.169 RESID 72 (K): N 116.540 116.540 122.228 -5.688 RESID 72 (K): C 174.500 174.500 175.825 -1.325 RESID 72 (K): CA 56.710 56.710 56.221 0.489 RESID 72 (K): H 8.450 8.450 8.604 -0.154 RESID 73 (Q): N 117.620 117.620 119.231 -1.611 RESID 73 (Q): HA 4.200 4.200 4.520 -0.320 RESID 73 (Q): C 174.700 174.700 174.545 0.155 RESID 73 (Q): CA 54.250 54.250 54.508 -0.258 RESID 73 (Q): H 7.600 7.600 7.614 -0.014 RESID 74 (K): N 122.530 122.530 124.729 -2.199 RESID 74 (K): C 175.840 175.840 175.689 0.151 RESID 74 (K): CA 55.900 55.900 55.925 -0.025 RESID 74 (K): H 8.500 8.500 8.465 0.035 RESID 75 (I): N 121.120 121.120 122.990 -1.870 RESID 75 (I): HA 4.440 4.440 4.397 0.043 RESID 75 (I): C 174.000 174.000 174.953 -0.953 RESID 75 (I): CA 58.750 58.750 59.248 -0.498 RESID 75 (I): H 8.480 8.480 8.658 -0.178 RESID 76 (Q): N 123.280 123.280 126.016 -2.736 RESID 76 (Q): C 174.000 174.000 175.234 -1.234 RESID 76 (Q): CA 54.220 54.220 54.553 -0.333 RESID 76 (Q): H 8.510 8.510 8.491 0.019 RESID 77 (I): N 115.590 115.590 126.132 -10.542 RESID 77 (I): CA 60.710 60.710 58.172 2.538 RESID 77 (I): H 8.420 8.420 8.481 -0.061 RESID 78 (P): C 176.070 176.070 175.808 0.262 RESID 79 (A): N 123.150 123.150 122.397 0.753 RESID 79 (A): HA 3.990 3.990 4.514 -0.524 RESID 79 (A): C 176.740 176.740 177.454 -0.714 RESID 79 (A): CA 51.670 51.670 51.952 -0.282 RESID 79 (A): CB 18.710 18.710 19.746 -1.036 RESID 79 (A): H 8.490 8.490 8.203 0.287 RESID 80 (G): N 109.540 109.540 105.850 3.690 RESID 80 (G): C 172.350 172.350 171.955 0.395 RESID 80 (G): CA 43.650 43.650 44.396 -0.746 RESID 80 (G): H 7.960 7.960 8.388 -0.428 RESID 81 (K): N 120.310 120.310 117.667 2.643 RESID 81 (K): C 174.920 174.920 175.234 -0.314 RESID 81 (K): CA 54.330 54.330 55.089 -0.758 RESID 81 (K): H 8.330 8.330 8.273 0.057 RESID 82 (K): N 121.710 121.710 122.551 -0.841 RESID 82 (K): HA 4.670 4.670 4.756 -0.086 RESID 82 (K): C 173.360 173.360 174.820 -1.460 RESID 82 (K): CA 53.910 53.910 54.805 -0.895 RESID 82 (K): CB 35.200 35.200 36.541 -1.341 RESID 82 (K): H 8.970 8.970 8.448 0.522 RESID 83 (I): N 123.310 123.310 120.011 3.299 RESID 83 (I): HA 4.700 4.700 5.098 -0.398 RESID 83 (I): C 173.820 173.820 175.561 -1.741 RESID 83 (I): CA 60.200 60.200 59.898 0.302 RESID 83 (I): CB 37.960 37.960 40.422 -2.462 RESID 83 (I): H 8.470 8.470 8.332 0.138 RESID 84 (K): N 127.190 127.190 125.216 1.974 RESID 84 (K): HA 4.700 4.700 4.695 0.005 RESID 84 (K): C 173.770 173.770 174.057 -0.287 RESID 84 (K): CA 53.260 53.260 54.924 -1.664 RESID 84 (K): CB 35.070 35.070 36.875 -1.805 RESID 84 (K): H 9.160 9.160 8.952 0.208 RESID 85 (L): N 125.120 125.120 126.311 -1.191 RESID 85 (L): HA 4.690 4.690 4.278 0.412 RESID 85 (L): C 175.520 175.520 176.247 -0.727 RESID 85 (L): CA 52.080 52.080 54.367 -2.287 RESID 85 (L): CB 43.670 43.670 43.177 0.493 RESID 85 (L): H 8.620 8.620 8.547 0.073 RESID 86 (T): N 124.610 124.610 120.364 4.246 RESID 86 (T): HA 4.550 4.550 4.487 0.063 RESID 86 (T): C 174.770 174.770 172.929 1.841 RESID 86 (T): CA 60.440 60.440 60.873 -0.433 RESID 86 (T): CB 68.040 68.040 70.183 -2.143 RESID 86 (T): H 8.770 8.770 8.597 0.173 RESID 87 (V): C 174.810 174.810 175.638 -0.828 RESID 87 (V): CA 63.170 63.170 60.619 2.551 RESID 88 (S): N 122.640 122.640 120.861 1.779 RESID 88 (S): HA 4.470 4.470 4.535 -0.065 RESID 88 (S): CA 56.790 56.790 58.018 -1.228 RESID 88 (S): H 8.330 8.330 8.508 -0.178 RESID 89 (K): C 176.560 176.560 178.807 -2.247 RESID 90 (I): N 117.640 117.640 119.820 -2.180 RESID 90 (I): HA 3.700 3.700 3.867 -0.167 RESID 90 (I): C 178.250 178.250 176.736 1.514 RESID 90 (I): CA 63.200 63.200 63.200 0.000 RESID 90 (I): CB 36.230 36.230 37.601 -1.371 RESID 90 (I): H 7.930 7.930 7.957 -0.027 RESID 91 (L): N 121.350 121.350 117.244 4.106 RESID 91 (L): HA 4.210 4.210 4.413 -0.203 RESID 91 (L): C 177.410 177.410 176.355 1.055 RESID 91 (L): CA 56.750 56.750 55.423 1.327 RESID 91 (L): CB 39.561 39.561 42.943 -3.382 RESID 91 (L): H 7.380 7.380 7.484 -0.104 RESID 92 (T): N 113.940 113.940 113.432 0.508 RESID 92 (T): HA 3.670 3.670 4.609 -0.939 RESID 92 (T): C 176.170 176.170 173.232 2.938 RESID 92 (T): CA 66.150 66.150 61.771 4.379 RESID 92 (T): CB 66.950 66.950 68.656 -1.706 RESID 92 (T): H 7.780 7.780 7.818 -0.038 RESID 93 (D): N 121.580 121.580 120.846 0.734 RESID 93 (D): HA 4.360 4.360 4.932 -0.572 RESID 93 (D): C 178.020 178.020 175.729 2.291 RESID 93 (D): CA 56.140 56.140 53.908 2.232 RESID 93 (D): CB 38.730 38.730 43.127 -4.397 RESID 93 (D): H 8.790 8.790 7.568 1.222 RESID 94 (A): N 124.610 124.610 126.706 -2.096 RESID 94 (A): HA 4.130 4.130 3.899 0.231 RESID 94 (A): C 180.080 180.080 175.364 4.716 RESID 94 (A): CA 54.120 54.120 54.203 -0.083 RESID 94 (A): CB 17.110 17.110 18.184 -1.074 RESID 94 (A): H 8.050 8.050 8.653 -0.603 RESID 95 (V): N 119.040 119.040 115.732 3.308 RESID 95 (V): HA 3.650 3.650 4.316 -0.666 RESID 95 (V): C 177.260 177.260 174.293 2.967 RESID 95 (V): CA 65.350 65.350 60.254 5.096 RESID 95 (V): CB 30.640 30.640 33.268 -2.628 RESID 95 (V): H 8.110 8.110 7.826 0.284 RESID 96 (D): N 119.550 119.550 121.254 -1.704 RESID 96 (D): HA 4.460 4.460 4.379 0.081 RESID 96 (D): C 176.710 176.710 177.380 -0.670 RESID 96 (D): CA 55.790 55.790 56.450 -0.660 RESID 96 (D): CB 40.140 40.140 39.719 0.421 RESID 96 (D): H 7.970 7.970 8.416 -0.446 RESID 97 (S): N 112.600 112.600 118.786 -6.186 RESID 97 (S): HA 4.420 4.420 4.258 0.162 RESID 97 (S): CA 58.290 58.290 60.994 -2.704 RESID 97 (S): CB 62.720 62.720 63.936 -1.216 RESID 97 (S): H 7.870 7.870 8.423 -0.553 RESID 98 (H): N 122.580 122.580 118.449 4.131 RESID 98 (H): HA 4.090 4.090 4.769 -0.679 RESID 98 (H): C 173.400 173.400 172.899 0.501 RESID 98 (H): CA 57.400 57.400 55.308 2.092 RESID 98 (H): CB 29.810 29.810 29.727 0.083 RESID 98 (H): H 7.340 7.340 7.602 -0.262 N HA C CA CB H RESID 3 (K): 0.346 ----- 0.250 -0.499 ----- -0.202 RESID 4 (I): -0.104 0.065 -1.062 -1.385 ----- -0.172 RESID 5 (K): -1.456 ----- -1.735 -1.010 ----- -0.048 RESID 6 (S): -0.773 ----- 0.297 -1.763 ----- -0.203 RESID 7 (L): 3.963 ----- 2.413 -0.074 -1.333 0.794 RESID 8 (S): 8.456 -0.252 -2.099 -0.207 -0.017 0.924 RESID 9 (A): -0.541 0.283 -0.623 -0.032 ----- 0.211 RESID 10 (A): -1.498 ----- 0.976 0.437 -1.026 -0.028 RESID 11 (E): -0.269 -0.133 0.195 0.694 -0.033 -0.303 RESID 12 (Y): 6.327 ----- 2.537 0.571 -1.528 1.129 RESID 13 (L): 0.534 0.469 -0.035 0.753 -0.201 1.312 RESID 14 (K): 2.582 0.014 -1.670 -0.088 -0.659 -0.238 RESID 15 (E): -0.330 -0.177 1.505 1.439 -1.527 0.404 RESID 16 (M): -2.123 0.204 2.206 2.129 2.286 0.671 RESID 17 (A): 5.991 0.217 0.435 0.062 -0.416 1.216 RESID 18 (D): 2.625 -0.070 0.575 0.243 -1.687 0.297 RESID 19 (E): -2.072 -0.037 0.373 0.111 -1.030 -0.192 RESID 20 (T): -8.802 -0.130 0.463 -0.920 3.043 -0.039 RESID 21 (N): -7.032 -0.416 -2.681 0.496 -2.640 0.121 RESID 22 (I): 6.803 -0.200 -0.379 -2.374 -1.355 -0.608 RESID 23 (K): 6.591 -0.313 4.723 0.233 -3.156 1.288 RESID 24 (V): 3.741 ----- 0.223 2.326 -3.346 0.070 RESID 25 (Q): -2.440 ----- -0.548 0.363 -1.018 0.309 RESID 26 (D): 0.163 0.120 -1.005 -0.877 -0.913 -1.565 RESID 27 (I): 1.041 ----- 0.050 2.704 -0.920 0.562 RESID 28 (R): -1.137 ----- -0.303 -0.602 -1.000 0.990 RESID 29 (L): 0.159 -0.175 0.590 -0.461 -0.917 -0.176 RESID 30 (V): -0.508 -0.409 -2.608 0.473 -0.581 0.584 RESID 31 (V): 0.017 -0.529 0.434 -0.148 -1.277 0.373 RESID 32 (T): 2.864 ----- -0.893 0.223 -1.462 0.736 RESID 33 (S): -0.030 0.165 -1.134 -0.785 0.426 -0.762 RESID 34 (L): -0.644 ----- 1.349 1.500 0.173 1.638 RESID 35 (Q): 0.736 -0.332 -2.328 1.224 0.679 -0.092 RESID 36 (K): 4.410 -0.030 0.426 0.015 -0.743 0.713 RESID 37 (V): 3.371 -0.458 -0.991 0.361 ----- 0.922 RESID 38 (L): -0.676 ----- -1.195 0.991 0.281 -0.565 RESID 39 (A): -2.894 -0.276 -0.729 -0.907 -0.865 -0.338 RESID 40 (K): 0.671 -1.106 0.924 0.499 -3.785 0.370 RESID 41 (E): -2.549 -0.226 0.400 -0.863 -0.748 0.848 RESID 42 (L): 0.916 -0.626 -2.891 0.890 0.054 0.263 RESID 43 (A): -3.503 -0.011 -0.420 -1.351 0.517 -0.377 RESID 44 (T): 1.248 -0.001 -0.386 -0.279 0.372 0.134 RESID 45 (T): 7.174 0.207 1.041 -0.679 1.850 0.891 RESID 46 (G): 0.586 ----- -1.032 0.719 ----- 0.407 RESID 47 (E): -7.561 0.828 -2.182 -1.668 0.632 -1.400 RESID 48 (V): -5.902 -0.017 -2.958 -0.920 -2.917 0.183 RESID 49 (R): 3.985 -0.045 -1.594 -0.248 -3.303 0.873 RESID 50 (L): 3.230 -0.326 -3.540 -2.538 -2.212 -0.062 RESID 51 (F): -2.737 -0.644 -2.688 -0.245 -3.486 -0.747 RESID 52 (D): -1.063 0.981 0.064 -2.022 0.447 0.382 RESID 53 (I): 2.963 -0.233 -0.111 1.179 -2.889 1.358 RESID 54 (G): -3.956 ----- -1.629 -1.847 ----- -1.318 RESID 55 (K): 1.584 0.035 -0.346 -0.160 -2.646 -0.424 RESID 56 (F): 7.594 0.211 -1.558 -1.641 1.233 0.157 RESID 57 (K): -3.681 0.319 -1.531 -1.030 1.538 -0.096 RESID 58 (L): 1.053 0.013 -2.119 0.034 1.166 -0.122 RESID 59 (V): 5.023 -0.243 -0.271 -0.352 -1.579 0.288 RESID 60 (T): 3.582 ----- -0.239 0.645 -5.102 0.257 RESID 61 (T): 2.197 ----- -0.635 -1.413 ----- -0.221 RESID 62 (K): -4.441 0.245 ----- -2.372 ----- -0.246 RESID 63 (P): ----- ----- 0.274 ----- ----- ----- RESID 64 (R): -1.160 ----- 2.085 2.156 ----- -0.172 RESID 65 (T): 12.845 ----- -0.112 1.058 ----- -0.917 RESID 66 (G): 1.830 ----- -0.301 -0.882 ----- 0.667 RESID 67 (I): 4.344 ----- 0.862 -0.263 ----- 0.185 RESID 68 (N): 5.288 ----- ----- -1.770 ----- -0.088 RESID 70 (K): 10.465 -0.010 ----- 1.070 ----- 0.060 RESID 71 (T): ----- ----- 0.996 0.169 ----- ----- RESID 72 (K): -5.688 ----- -1.325 0.489 ----- -0.154 RESID 73 (Q): -1.611 -0.320 0.155 -0.258 ----- -0.014 RESID 74 (K): -2.199 ----- 0.151 -0.025 ----- 0.035 RESID 75 (I): -1.870 0.043 -0.953 -0.498 ----- -0.178 RESID 76 (Q): -2.736 ----- -1.234 -0.333 ----- 0.019 RESID 77 (I): -10.542 ----- ----- 2.538 ----- -0.061 RESID 78 (P): ----- ----- 0.262 ----- ----- ----- RESID 79 (A): 0.753 -0.524 -0.714 -0.282 -1.036 0.287 RESID 80 (G): 3.690 ----- 0.395 -0.746 ----- -0.428 RESID 81 (K): 2.643 ----- -0.314 -0.758 ----- 0.057 RESID 82 (K): -0.841 -0.086 -1.460 -0.895 -1.341 0.522 RESID 83 (I): 3.299 -0.398 -1.741 0.302 -2.462 0.138 RESID 84 (K): 1.974 0.005 -0.287 -1.664 -1.805 0.208 RESID 85 (L): -1.191 0.412 -0.727 -2.287 0.493 0.073 RESID 86 (T): 4.246 0.063 1.841 -0.433 -2.143 0.173 RESID 87 (V): ----- ----- -0.828 2.551 ----- ----- RESID 88 (S): 1.779 -0.065 ----- -1.228 ----- -0.178 RESID 89 (K): ----- ----- -2.247 ----- ----- ----- RESID 90 (I): -2.180 -0.167 1.514 0.000 -1.371 -0.027 RESID 91 (L): 4.106 -0.203 1.055 1.327 -3.382 -0.104 RESID 92 (T): 0.508 -0.939 2.938 4.379 -1.706 -0.038 RESID 93 (D): 0.734 -0.572 2.291 2.232 -4.397 1.222 RESID 94 (A): -2.096 0.231 4.716 -0.083 -1.074 -0.603 RESID 95 (V): 3.308 -0.666 2.967 5.096 -2.628 0.284 RESID 96 (D): -1.704 0.081 -0.670 -0.660 0.421 -0.446 RESID 97 (S): -6.186 0.162 ----- -2.704 -1.216 -0.553 RESID 98 (H): 4.131 -0.679 0.501 2.092 0.083 -0.262 DATA CS_STAT_INFO N RMS: 4.040 ppm Count: 91 Average Difference: -0.653 +/- 4.009 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 66 Average Difference: 0.079 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.563 ppm Count: 90 Average Difference: 0.166 +/- 1.563 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 93 Average Difference: 0.005 +/- 1.392 ppm DATA CS_STAT_INFO CB RMS: 1.899 ppm Count: 65 Average Difference: 1.034 +/- 1.606 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 91 Average Difference: -0.116 +/- 0.597 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 126.525 -0.835 RESID 2 (A): C 176.530 176.530 176.876 -0.346 RESID 2 (A): CA 51.730 51.730 52.015 -0.285 RESID 2 (A): H 8.250 8.250 8.509 -0.259 RESID 3 (K): N 121.040 121.040 123.425 -2.385 RESID 3 (K): C 175.520 175.520 175.725 -0.205 RESID 3 (K): CA 55.230 55.230 55.718 -0.488 RESID 3 (K): H 8.210 8.210 8.397 -0.187 RESID 4 (I): N 122.490 122.490 123.139 -0.649 RESID 4 (I): HA 4.180 4.180 4.162 0.018 RESID 4 (I): C 174.950 174.950 176.473 -1.523 RESID 4 (I): CA 59.870 59.870 60.892 -1.022 RESID 4 (I): H 8.170 8.170 8.398 -0.228 RESID 5 (K): N 126.600 126.600 126.594 0.006 RESID 5 (K): C 174.330 174.330 175.860 -1.530 RESID 5 (K): CA 55.060 55.060 56.481 -1.421 RESID 5 (K): H 8.320 8.320 8.545 -0.225 RESID 6 (S): N 118.400 118.400 119.601 -1.201 RESID 6 (S): C 174.220 174.220 173.319 0.901 RESID 6 (S): CA 56.300 56.300 57.639 -1.339 RESID 6 (S): H 8.200 8.200 8.518 -0.318 RESID 7 (L): N 125.400 125.400 121.670 3.730 RESID 7 (L): C 177.730 177.730 175.505 2.225 RESID 7 (L): CA 54.950 54.950 54.455 0.495 RESID 7 (L): CB 42.000 42.000 43.233 -1.233 RESID 7 (L): H 9.050 9.050 8.304 0.746 RESID 8 (S): N 124.870 124.870 114.942 9.928 RESID 8 (S): HA 4.510 4.510 4.551 -0.041 RESID 8 (S): C 173.810 173.810 175.655 -1.845 RESID 8 (S): CA 56.740 56.740 58.053 -1.313 RESID 8 (S): CB 64.390 64.390 64.100 0.290 RESID 8 (S): H 9.140 9.140 8.024 1.116 RESID 9 (A): N 124.340 124.340 124.743 -0.403 RESID 9 (A): HA 4.400 4.400 4.261 0.139 RESID 9 (A): C 178.940 178.940 179.455 -0.515 RESID 9 (A): CA 54.940 54.940 54.257 0.683 RESID 9 (A): H 8.710 8.710 8.616 0.094 RESID 10 (A): N 117.990 117.990 121.771 -3.781 RESID 10 (A): C 180.600 180.600 179.656 0.944 RESID 10 (A): CA 54.380 54.380 54.733 -0.353 RESID 10 (A): CB 17.240 17.240 18.364 -1.124 RESID 10 (A): H 8.380 8.380 8.407 -0.027 RESID 11 (E): N 118.900 118.900 117.906 0.994 RESID 11 (E): HA 4.040 4.040 4.198 -0.158 RESID 11 (E): C 177.770 177.770 177.984 -0.214 RESID 11 (E): CA 58.210 58.210 57.912 0.298 RESID 11 (E): CB 29.310 29.310 29.537 -0.227 RESID 11 (E): H 7.780 7.780 7.899 -0.119 RESID 12 (Y): N 125.590 125.590 118.857 6.733 RESID 12 (Y): C 179.280 179.280 176.147 3.133 RESID 12 (Y): CA 59.690 59.690 59.761 -0.071 RESID 12 (Y): CB 37.530 37.530 39.446 -1.916 RESID 12 (Y): H 8.800 8.800 7.577 1.223 RESID 13 (L): N 118.240 118.240 117.409 0.831 RESID 13 (L): HA 4.130 4.130 3.905 0.225 RESID 13 (L): C 177.790 177.790 177.007 0.783 RESID 13 (L): CA 58.180 58.180 56.171 2.009 RESID 13 (L): CB 41.290 41.290 41.577 -0.286 RESID 13 (L): H 8.770 8.770 7.573 1.197 RESID 14 (K): N 118.870 118.870 115.602 3.268 RESID 14 (K): HA 3.980 3.980 4.077 -0.097 RESID 14 (K): C 177.090 177.090 178.044 -0.954 RESID 14 (K): CA 58.610 58.610 58.048 0.562 RESID 14 (K): CB 31.220 31.220 32.128 -0.908 RESID 14 (K): H 7.790 7.790 7.658 0.132 RESID 15 (E): N 119.560 119.560 120.784 -1.224 RESID 15 (E): HA 4.050 4.050 4.206 -0.156 RESID 15 (E): C 179.660 179.660 178.804 0.856 RESID 15 (E): CA 59.260 59.260 57.771 1.489 RESID 15 (E): CB 28.010 28.010 29.627 -1.617 RESID 15 (E): H 8.330 8.330 7.636 0.694 RESID 16 (M): N 116.760 116.760 119.420 -2.660 RESID 16 (M): HA 4.420 4.420 4.168 0.252 RESID 16 (M): C 178.960 178.960 175.853 3.107 RESID 16 (M): CA 58.200 58.200 55.511 2.688 RESID 16 (M): CB 34.370 34.370 31.644 2.726 RESID 16 (M): H 7.940 7.940 7.514 0.426 RESID 17 (A): N 128.000 128.000 121.017 6.983 RESID 17 (A): HA 4.210 4.210 4.239 -0.029 RESID 17 (A): C 179.620 179.620 177.615 2.005 RESID 17 (A): CA 54.760 54.760 53.264 1.496 RESID 17 (A): CB 17.750 17.750 18.666 -0.916 RESID 17 (A): H 8.820 8.820 7.309 1.511 RESID 18 (D): N 119.660 119.660 116.620 3.040 RESID 18 (D): HA 4.420 4.420 4.520 -0.100 RESID 18 (D): C 177.750 177.750 177.184 0.566 RESID 18 (D): CA 55.790 55.790 55.675 0.115 RESID 18 (D): CB 38.980 38.980 41.335 -2.355 RESID 18 (D): H 8.770 8.770 8.104 0.666 RESID 19 (E): N 117.150 117.150 118.510 -1.360 RESID 19 (E): HA 4.190 4.190 4.276 -0.086 RESID 19 (E): C 177.540 177.540 176.281 1.259 RESID 19 (E): CA 57.750 57.750 56.655 1.095 RESID 19 (E): CB 29.360 29.360 29.586 -0.226 RESID 19 (E): H 7.620 7.620 8.569 -0.949 RESID 20 (T): N 105.730 105.730 112.911 -7.181 RESID 20 (T): HA 4.120 4.120 4.629 -0.509 RESID 20 (T): C 174.800 174.800 173.668 1.132 RESID 20 (T): CA 62.200 62.200 60.978 1.222 RESID 20 (T): CB 70.870 70.870 68.258 2.612 RESID 20 (T): H 7.900 7.900 7.417 0.483 RESID 21 (N): N 116.950 116.950 123.971 -7.021 RESID 21 (N): HA 4.390 4.390 4.832 -0.442 RESID 21 (N): C 173.060 173.060 175.812 -2.752 RESID 21 (N): CA 54.210 54.210 53.997 0.213 RESID 21 (N): CB 36.870 36.870 39.257 -2.387 RESID 21 (N): H 8.460 8.460 8.647 -0.187 RESID 22 (I): N 121.830 121.830 119.099 2.731 RESID 22 (I): HA 4.140 4.140 4.124 0.016 RESID 22 (I): C 174.780 174.780 175.935 -1.155 RESID 22 (I): CA 59.100 59.100 62.153 -3.053 RESID 22 (I): CB 37.060 37.060 38.597 -1.537 RESID 22 (I): H 7.680 7.680 8.346 -0.666 RESID 23 (K): N 124.750 124.750 118.259 6.491 RESID 23 (K): HA 4.140 4.140 4.503 -0.363 RESID 23 (K): C 178.550 178.550 174.228 4.322 RESID 23 (K): CA 55.940 55.940 55.495 0.445 RESID 23 (K): CB 31.670 31.670 35.445 -3.775 RESID 23 (K): H 8.510 8.510 7.242 1.268 RESID 24 (V): N 122.570 122.570 117.998 4.572 RESID 24 (V): C 176.350 176.350 176.638 -0.288 RESID 24 (V): CA 66.090 66.090 64.179 1.911 RESID 24 (V): CB 30.640 30.640 33.771 -3.131 RESID 24 (V): H 8.800 8.800 8.700 0.100 RESID 25 (Q): N 117.730 117.730 120.615 -2.885 RESID 25 (Q): C 177.420 177.420 177.802 -0.382 RESID 25 (Q): CA 58.500 58.500 58.705 -0.205 RESID 25 (Q): CB 26.800 26.800 27.608 -0.808 RESID 25 (Q): H 8.950 8.950 8.725 0.225 RESID 26 (D): N 120.360 120.360 118.501 1.859 RESID 26 (D): HA 4.610 4.610 4.633 -0.023 RESID 26 (D): C 177.320 177.320 177.668 -0.348 RESID 26 (D): CA 55.980 55.980 56.212 -0.232 RESID 26 (D): CB 39.240 39.240 40.345 -1.105 RESID 26 (D): H 7.100 7.100 8.768 -1.668 RESID 27 (I): N 120.730 120.730 119.852 0.878 RESID 27 (I): C 177.470 177.470 177.759 -0.289 RESID 27 (I): CA 65.110 65.110 63.194 1.915 RESID 27 (I): CB 35.840 35.840 37.054 -1.214 RESID 27 (I): H 7.950 7.950 7.433 0.517 RESID 28 (R): N 118.340 118.340 119.825 -1.485 RESID 28 (R): C 178.150 178.150 178.780 -0.630 RESID 28 (R): CA 59.040 59.040 59.694 -0.654 RESID 28 (R): CB 28.910 28.910 29.936 -1.026 RESID 28 (R): H 8.640 8.640 7.574 1.066 RESID 29 (L): N 119.800 119.800 119.816 -0.016 RESID 29 (L): HA 4.050 4.050 4.023 0.027 RESID 29 (L): C 178.970 178.970 178.714 0.256 RESID 29 (L): CA 57.150 57.150 57.498 -0.348 RESID 29 (L): CB 40.840 40.840 41.822 -0.982 RESID 29 (L): H 7.340 7.340 7.827 -0.487 RESID 30 (V): N 120.200 120.200 119.331 0.869 RESID 30 (V): HA 3.410 3.410 3.525 -0.115 RESID 30 (V): C 176.580 176.580 178.443 -1.863 RESID 30 (V): CA 66.490 66.490 66.411 0.079 RESID 30 (V): CB 30.390 30.390 31.324 -0.934 RESID 30 (V): H 7.930 7.930 7.607 0.323 RESID 31 (V): N 119.110 119.110 117.202 1.908 RESID 31 (V): HA 3.210 3.210 3.734 -0.524 RESID 31 (V): C 177.750 177.750 178.306 -0.556 RESID 31 (V): CA 66.040 66.040 65.785 0.255 RESID 31 (V): CB 29.870 29.870 30.847 -0.977 RESID 31 (V): H 8.520 8.520 7.955 0.565 RESID 32 (T): N 118.400 118.400 115.877 2.523 RESID 32 (T): C 175.680 175.680 177.083 -1.403 RESID 32 (T): CA 66.440 66.440 66.798 -0.358 RESID 32 (T): CB 67.470 67.470 68.756 -1.286 RESID 32 (T): H 8.220 8.220 7.586 0.634 RESID 33 (S): N 118.470 118.470 118.263 0.207 RESID 33 (S): HA 4.330 4.330 4.192 0.138 RESID 33 (S): C 175.560 175.560 176.160 -0.600 RESID 33 (S): CA 60.860 60.860 62.051 -1.191 RESID 33 (S): CB 62.720 62.720 62.995 -0.275 RESID 33 (S): H 7.820 7.820 7.803 0.017 RESID 34 (L): N 120.790 120.790 121.650 -0.860 RESID 34 (L): C 180.120 180.120 178.911 1.209 RESID 34 (L): CA 58.680 58.680 58.068 0.612 RESID 34 (L): CB 41.870 41.870 41.688 0.181 RESID 34 (L): H 8.940 8.940 7.673 1.267 RESID 35 (Q): N 117.680 117.680 117.036 0.644 RESID 35 (Q): HA 3.800 3.800 4.216 -0.416 RESID 35 (Q): C 176.160 176.160 178.533 -2.373 RESID 35 (Q): CA 58.910 58.910 57.527 1.383 RESID 35 (Q): CB 29.040 29.040 28.079 0.961 RESID 35 (Q): H 7.670 7.670 8.139 -0.469 RESID 36 (K): N 124.070 124.070 120.887 3.183 RESID 36 (K): HA 4.000 4.000 4.140 -0.140 RESID 36 (K): C 178.720 178.720 178.989 -0.269 RESID 36 (K): CA 59.100 59.100 59.272 -0.172 RESID 36 (K): CB 31.480 31.480 32.279 -0.799 RESID 36 (K): H 8.100 8.100 7.460 0.640 RESID 37 (V): N 120.470 120.470 119.015 1.455 RESID 37 (V): HA 3.420 3.420 3.807 -0.387 RESID 37 (V): C 176.250 176.250 177.348 -1.098 RESID 37 (V): CA 65.610 65.610 65.347 0.262 RESID 37 (V): H 8.560 8.560 7.482 1.078 RESID 38 (L): N 119.990 119.990 120.408 -0.418 RESID 38 (L): C 176.920 176.920 178.608 -1.688 RESID 38 (L): CA 57.720 57.720 57.298 0.422 RESID 38 (L): CB 41.040 41.040 41.219 -0.179 RESID 38 (L): H 7.120 7.120 7.493 -0.373 RESID 39 (A): N 117.870 117.870 120.816 -2.946 RESID 39 (A): HA 3.780 3.780 3.893 -0.113 RESID 39 (A): C 177.770 177.770 178.725 -0.955 RESID 39 (A): CA 53.910 53.910 54.974 -1.063 RESID 39 (A): CB 17.370 17.370 18.118 -0.748 RESID 39 (A): H 7.540 7.540 7.700 -0.160 RESID 40 (K): N 117.340 117.340 117.463 -0.123 RESID 40 (K): HA 3.220 3.220 4.215 -0.995 RESID 40 (K): C 179.390 179.390 178.609 0.781 RESID 40 (K): CA 58.170 58.170 58.526 -0.356 RESID 40 (K): CB 29.750 29.750 32.998 -3.248 RESID 40 (K): H 7.760 7.760 7.577 0.183 RESID 41 (E): N 119.510 119.510 121.418 -1.908 RESID 41 (E): HA 3.900 3.900 4.134 -0.234 RESID 41 (E): C 179.390 179.390 179.129 0.261 RESID 41 (E): CA 57.850 57.850 59.077 -1.227 RESID 41 (E): CB 28.720 28.720 29.478 -0.758 RESID 41 (E): H 8.810 8.810 7.607 1.203 RESID 42 (L): N 120.430 120.430 118.625 1.805 RESID 42 (L): HA 3.670 3.670 4.265 -0.595 RESID 42 (L): C 176.370 176.370 178.331 -1.961 RESID 42 (L): CA 57.650 57.650 56.685 0.965 RESID 42 (L): CB 41.040 41.040 41.945 -0.905 RESID 42 (L): H 8.200 8.200 8.027 0.173 RESID 43 (A): N 117.000 117.000 119.761 -2.761 RESID 43 (A): HA 4.030 4.030 4.135 -0.105 RESID 43 (A): C 177.510 177.510 178.438 -0.928 RESID 43 (A): CA 53.130 53.130 53.876 -0.746 RESID 43 (A): CB 19.230 19.230 18.796 0.434 RESID 43 (A): H 7.850 7.850 7.888 -0.038 RESID 44 (T): N 107.520 107.520 108.232 -0.712 RESID 44 (T): HA 4.370 4.370 4.398 -0.028 RESID 44 (T): C 174.160 174.160 174.287 -0.127 RESID 44 (T): CA 61.030 61.030 61.070 -0.040 RESID 44 (T): CB 69.200 69.200 68.556 0.644 RESID 44 (T): H 7.570 7.570 7.432 0.138 RESID 45 (T): N 120.020 120.020 113.056 6.964 RESID 45 (T): HA 4.170 4.170 3.903 0.267 RESID 45 (T): C 175.160 175.160 173.647 1.513 RESID 45 (T): CA 63.160 63.160 63.866 -0.706 RESID 45 (T): CB 68.750 68.750 67.035 1.714 RESID 45 (T): H 8.690 8.690 7.441 1.249 RESID 46 (G): N 108.110 108.110 107.485 0.625 RESID 46 (G): C 171.890 171.890 171.798 0.092 RESID 46 (G): CA 44.600 44.600 44.350 0.249 RESID 46 (G): H 8.300 8.300 7.939 0.361 RESID 47 (E): N 115.320 115.320 121.965 -6.645 RESID 47 (E): HA 5.330 5.330 4.754 0.576 RESID 47 (E): C 173.280 173.280 175.406 -2.126 RESID 47 (E): CA 54.060 54.060 55.154 -1.094 RESID 47 (E): CB 32.280 32.280 32.615 -0.335 RESID 47 (E): H 7.210 7.210 8.500 -1.290 RESID 48 (V): N 118.460 118.460 124.339 -5.879 RESID 48 (V): HA 4.450 4.450 4.346 0.104 RESID 48 (V): C 171.500 171.500 175.403 -3.903 RESID 48 (V): CA 60.080 60.080 60.996 -0.916 RESID 48 (V): CB 32.510 32.510 33.978 -1.468 RESID 48 (V): H 8.810 8.810 8.523 0.287 RESID 49 (R): N 129.960 129.960 125.902 4.058 RESID 49 (R): HA 4.700 4.700 4.524 0.176 RESID 49 (R): C 173.520 173.520 175.802 -2.282 RESID 49 (R): CA 54.960 54.960 54.454 0.506 RESID 49 (R): CB 29.170 29.170 30.293 -1.123 RESID 49 (R): H 9.510 9.510 8.668 0.842 RESID 50 (L): N 129.550 129.550 125.768 3.782 RESID 50 (L): HA 4.440 4.440 4.711 -0.271 RESID 50 (L): C 171.890 171.890 175.847 -3.957 RESID 50 (L): CA 51.100 51.100 53.500 -2.400 RESID 50 (L): CB 41.740 41.740 42.998 -1.258 RESID 50 (L): H 8.960 8.960 8.965 -0.005 RESID 51 (F): N 122.720 122.720 126.167 -3.447 RESID 51 (F): HA 3.750 3.750 4.335 -0.585 RESID 51 (F): C 173.520 173.520 176.428 -2.908 RESID 51 (F): CA 59.750 59.750 60.423 -0.673 RESID 51 (F): CB 36.610 36.610 39.688 -3.078 RESID 51 (F): H 7.960 7.960 8.780 -0.820 RESID 52 (D): N 122.670 122.670 123.262 -0.592 RESID 52 (D): HA 5.070 5.070 4.173 0.897 RESID 52 (D): C 175.160 175.160 174.991 0.169 RESID 52 (D): CA 53.380 53.380 55.464 -2.084 RESID 52 (D): CB 39.950 39.950 40.250 -0.300 RESID 52 (D): H 8.690 8.690 8.281 0.409 RESID 53 (I): N 121.190 121.190 115.825 5.365 RESID 53 (I): HA 3.980 3.980 4.235 -0.255 RESID 53 (I): C 174.950 174.950 175.133 -0.183 RESID 53 (I): CA 63.530 63.530 62.311 1.219 RESID 53 (I): CB 37.000 37.000 40.465 -3.466 RESID 53 (I): H 8.710 8.710 7.443 1.267 RESID 54 (G): N 101.400 101.400 106.238 -4.838 RESID 54 (G): C 169.840 169.840 171.736 -1.896 RESID 54 (G): CA 43.740 43.740 45.183 -1.443 RESID 54 (G): H 6.690 6.690 8.027 -1.337 RESID 55 (K): N 119.440 119.440 119.210 0.230 RESID 55 (K): HA 4.930 4.930 4.841 0.089 RESID 55 (K): C 174.340 174.340 174.459 -0.119 RESID 55 (K): CA 54.190 54.190 54.319 -0.129 RESID 55 (K): CB 33.660 33.660 36.281 -2.621 RESID 55 (K): H 8.110 8.110 8.510 -0.400 RESID 56 (F): N 128.540 128.540 118.310 10.230 RESID 56 (F): HA 5.170 5.170 5.027 0.143 RESID 56 (F): C 174.040 174.040 175.950 -1.910 RESID 56 (F): CA 56.140 56.140 57.908 -1.768 RESID 56 (F): CB 41.100 41.100 40.660 0.439 RESID 56 (F): H 9.420 9.420 7.989 1.431 RESID 57 (K): N 120.820 120.820 124.373 -3.553 RESID 57 (K): HA 5.030 5.030 4.635 0.395 RESID 57 (K): C 173.280 173.280 175.115 -1.835 RESID 57 (K): CA 54.190 54.190 55.181 -0.991 RESID 57 (K): CB 36.420 36.420 34.291 2.129 RESID 57 (K): H 9.060 9.060 9.224 -0.164 RESID 58 (L): N 125.690 125.690 127.342 -1.652 RESID 58 (L): HA 4.950 4.950 4.513 0.437 RESID 58 (L): C 175.180 175.180 176.233 -1.053 RESID 58 (L): CA 52.890 52.890 53.533 -0.644 RESID 58 (L): CB 42.320 42.320 40.635 1.685 RESID 58 (L): H 8.420 8.420 8.765 -0.345 RESID 59 (V): N 125.770 125.770 126.361 -0.591 RESID 59 (V): HA 4.540 4.540 4.358 0.182 RESID 59 (V): C 174.690 174.690 175.133 -0.443 RESID 59 (V): CA 59.780 59.780 61.386 -1.605 RESID 59 (V): CB 32.950 32.950 32.793 0.157 RESID 59 (V): H 9.260 9.260 9.034 0.226 RESID 60 (T): N 119.180 119.180 121.723 -2.543 RESID 60 (T): C 174.250 174.250 173.935 0.315 RESID 60 (T): CA 60.740 60.740 60.425 0.316 RESID 60 (T): CB 65.260 65.260 70.594 -5.334 RESID 60 (T): H 8.480 8.480 8.498 -0.018 RESID 61 (T): N 117.840 117.840 121.837 -3.997 RESID 61 (T): C 173.550 173.550 174.801 -1.251 RESID 61 (T): CA 59.290 59.290 60.713 -1.423 RESID 61 (T): H 8.610 8.610 8.778 -0.168 RESID 62 (K): N 122.610 122.610 125.839 -3.229 RESID 62 (K): HA 4.480 4.480 4.207 0.273 RESID 62 (K): CA 53.750 53.750 55.467 -1.717 RESID 62 (K): H 8.380 8.380 8.435 -0.055 RESID 63 (P): C 176.780 176.780 176.008 0.772 RESID 64 (R): N 116.830 116.830 119.916 -3.086 RESID 64 (R): C 177.070 177.070 174.597 2.473 RESID 64 (R): CA 57.230 57.230 55.097 2.133 RESID 64 (R): H 8.130 8.130 8.817 -0.687 RESID 65 (T): N 127.240 127.240 115.102 12.138 RESID 65 (T): C 173.780 173.780 173.657 0.123 RESID 65 (T): CA 60.680 60.680 60.630 0.050 RESID 65 (T): H 7.370 7.370 8.395 -1.025 RESID 66 (G): N 112.840 112.840 114.984 -2.144 RESID 66 (G): C 171.630 171.630 172.338 -0.708 RESID 66 (G): CA 43.610 43.610 43.549 0.061 RESID 66 (G): H 8.760 8.760 9.014 -0.254 RESID 67 (I): N 119.560 119.560 114.605 4.955 RESID 67 (I): C 175.110 175.110 174.608 0.502 RESID 67 (I): CA 58.220 58.220 59.215 -0.995 RESID 67 (I): H 8.310 8.310 8.039 0.271 RESID 68 (N): N 127.190 127.190 122.687 4.503 RESID 68 (N): CA 49.840 49.840 52.985 -3.145 RESID 68 (N): H 8.750 8.750 8.515 0.235 RESID 70 (K): N 128.540 128.540 117.440 11.100 RESID 70 (K): HA 4.530 4.530 4.446 0.084 RESID 70 (K): CA 57.270 57.270 56.760 0.511 RESID 70 (K): H 8.870 8.870 8.549 0.321 RESID 71 (T): C 174.770 174.770 173.147 1.623 RESID 71 (T): CA 60.650 60.650 60.371 0.279 RESID 72 (K): N 116.540 116.540 122.451 -5.911 RESID 72 (K): C 174.500 174.500 175.734 -1.234 RESID 72 (K): CA 56.710 56.710 56.336 0.374 RESID 72 (K): H 8.450 8.450 8.469 -0.019 RESID 73 (Q): N 117.620 117.620 121.845 -4.225 RESID 73 (Q): HA 4.200 4.200 4.479 -0.279 RESID 73 (Q): C 174.700 174.700 174.180 0.520 RESID 73 (Q): CA 54.250 54.250 55.203 -0.953 RESID 73 (Q): H 7.600 7.600 8.401 -0.801 RESID 74 (K): N 122.530 122.530 124.788 -2.258 RESID 74 (K): C 175.840 175.840 176.242 -0.402 RESID 74 (K): CA 55.900 55.900 55.876 0.024 RESID 74 (K): H 8.500 8.500 8.496 0.004 RESID 75 (I): N 121.120 121.120 126.266 -5.146 RESID 75 (I): HA 4.440 4.440 4.336 0.104 RESID 75 (I): C 174.000 174.000 174.923 -0.923 RESID 75 (I): CA 58.750 58.750 58.968 -0.217 RESID 75 (I): H 8.480 8.480 8.569 -0.089 RESID 76 (Q): N 123.280 123.280 125.649 -2.369 RESID 76 (Q): C 174.000 174.000 175.328 -1.328 RESID 76 (Q): CA 54.220 54.220 54.687 -0.467 RESID 76 (Q): H 8.510 8.510 8.600 -0.090 RESID 77 (I): N 115.590 115.590 125.871 -10.281 RESID 77 (I): CA 60.710 60.710 58.431 2.279 RESID 77 (I): H 8.420 8.420 8.759 -0.339 RESID 78 (P): C 176.070 176.070 175.837 0.233 RESID 79 (A): N 123.150 123.150 122.346 0.804 RESID 79 (A): HA 3.990 3.990 4.370 -0.380 RESID 79 (A): C 176.740 176.740 177.594 -0.854 RESID 79 (A): CA 51.670 51.670 52.006 -0.336 RESID 79 (A): CB 18.710 18.710 19.641 -0.931 RESID 79 (A): H 8.490 8.490 8.326 0.164 RESID 80 (G): N 109.540 109.540 110.121 -0.581 RESID 80 (G): C 172.350 172.350 172.214 0.136 RESID 80 (G): CA 43.650 43.650 44.541 -0.891 RESID 80 (G): H 7.960 7.960 8.246 -0.286 RESID 81 (K): N 120.310 120.310 118.819 1.491 RESID 81 (K): C 174.920 174.920 174.982 -0.062 RESID 81 (K): CA 54.330 54.330 55.114 -0.784 RESID 81 (K): H 8.330 8.330 8.189 0.141 RESID 82 (K): N 121.710 121.710 121.464 0.246 RESID 82 (K): HA 4.670 4.670 4.703 -0.033 RESID 82 (K): C 173.360 173.360 174.982 -1.622 RESID 82 (K): CA 53.910 53.910 55.208 -1.298 RESID 82 (K): CB 35.200 35.200 36.636 -1.436 RESID 82 (K): H 8.970 8.970 8.806 0.164 RESID 83 (I): N 123.310 123.310 121.512 1.798 RESID 83 (I): HA 4.700 4.700 4.361 0.339 RESID 83 (I): C 173.820 173.820 176.152 -2.332 RESID 83 (I): CA 60.200 60.200 61.178 -0.978 RESID 83 (I): CB 37.960 37.960 39.431 -1.471 RESID 83 (I): H 8.470 8.470 8.543 -0.073 RESID 84 (K): N 127.190 127.190 128.488 -1.298 RESID 84 (K): HA 4.700 4.700 4.673 0.027 RESID 84 (K): C 173.770 173.770 174.723 -0.953 RESID 84 (K): CA 53.260 53.260 54.780 -1.520 RESID 84 (K): CB 35.070 35.070 35.936 -0.866 RESID 84 (K): H 9.160 9.160 8.776 0.384 RESID 85 (L): N 125.120 125.120 128.752 -3.632 RESID 85 (L): HA 4.690 4.690 3.939 0.751 RESID 85 (L): C 175.520 175.520 175.835 -0.315 RESID 85 (L): CA 52.080 52.080 55.730 -3.650 RESID 85 (L): CB 43.670 43.670 42.567 1.103 RESID 85 (L): H 8.620 8.620 8.659 -0.039 RESID 86 (T): N 124.610 124.610 120.755 3.855 RESID 86 (T): HA 4.550 4.550 4.564 -0.014 RESID 86 (T): C 174.770 174.770 173.882 0.888 RESID 86 (T): CA 60.440 60.440 60.609 -0.169 RESID 86 (T): CB 68.040 68.040 69.188 -1.148 RESID 86 (T): H 8.770 8.770 8.770 -0.000 RESID 87 (V): C 174.810 174.810 175.810 -1.000 RESID 87 (V): CA 63.170 63.170 62.044 1.126 RESID 88 (S): N 122.640 122.640 121.477 1.163 RESID 88 (S): HA 4.470 4.470 4.619 -0.149 RESID 88 (S): CA 56.790 56.790 57.131 -0.341 RESID 88 (S): H 8.330 8.330 8.940 -0.610 RESID 89 (K): C 176.560 176.560 177.857 -1.297 RESID 90 (I): N 117.640 117.640 118.350 -0.710 RESID 90 (I): HA 3.700 3.700 3.836 -0.136 RESID 90 (I): C 178.250 178.250 176.666 1.584 RESID 90 (I): CA 63.200 63.200 63.234 -0.034 RESID 90 (I): CB 36.230 36.230 38.112 -1.882 RESID 90 (I): H 7.930 7.930 7.817 0.113 RESID 91 (L): N 121.350 121.350 115.523 5.827 RESID 91 (L): HA 4.210 4.210 4.710 -0.500 RESID 91 (L): C 177.410 177.410 175.178 2.232 RESID 91 (L): CA 56.750 56.750 55.833 0.917 RESID 91 (L): CB 39.561 39.561 45.366 -5.805 RESID 91 (L): H 7.380 7.380 7.682 -0.302 RESID 92 (T): N 113.940 113.940 114.972 -1.032 RESID 92 (T): HA 3.670 3.670 4.647 -0.977 RESID 92 (T): C 176.170 176.170 173.314 2.856 RESID 92 (T): CA 66.150 66.150 62.911 3.239 RESID 92 (T): CB 66.950 66.950 68.737 -1.787 RESID 92 (T): H 7.780 7.780 7.464 0.316 RESID 93 (D): N 121.580 121.580 121.584 -0.004 RESID 93 (D): HA 4.360 4.360 4.692 -0.332 RESID 93 (D): C 178.020 178.020 174.736 3.284 RESID 93 (D): CA 56.140 56.140 54.117 2.023 RESID 93 (D): CB 38.730 38.730 42.331 -3.601 RESID 93 (D): H 8.790 8.790 7.658 1.132 RESID 94 (A): N 124.610 124.610 126.619 -2.009 RESID 94 (A): HA 4.130 4.130 3.916 0.214 RESID 94 (A): C 180.080 180.080 176.050 4.030 RESID 94 (A): CA 54.120 54.120 53.261 0.859 RESID 94 (A): CB 17.110 17.110 18.085 -0.975 RESID 94 (A): H 8.050 8.050 8.222 -0.172 RESID 95 (V): N 119.040 119.040 116.475 2.565 RESID 95 (V): HA 3.650 3.650 4.298 -0.648 RESID 95 (V): C 177.260 177.260 175.541 1.719 RESID 95 (V): CA 65.350 65.350 61.407 3.943 RESID 95 (V): CB 30.640 30.640 35.004 -4.364 RESID 95 (V): H 8.110 8.110 7.471 0.639 RESID 96 (D): N 119.550 119.550 124.594 -5.044 RESID 96 (D): HA 4.460 4.460 4.265 0.195 RESID 96 (D): C 176.710 176.710 176.339 0.371 RESID 96 (D): CA 55.790 55.790 57.194 -1.404 RESID 96 (D): CB 40.140 40.140 40.300 -0.161 RESID 96 (D): H 7.970 7.970 8.803 -0.833 RESID 97 (S): N 112.600 112.600 115.860 -3.260 RESID 97 (S): HA 4.420 4.420 4.391 0.029 RESID 97 (S): CA 58.290 58.290 59.693 -1.403 RESID 97 (S): CB 62.720 62.720 65.389 -2.669 RESID 97 (S): H 7.870 7.870 8.391 -0.521 RESID 98 (H): N 122.580 122.580 121.508 1.072 RESID 98 (H): HA 4.090 4.090 4.745 -0.655 RESID 98 (H): C 173.400 173.400 172.723 0.677 RESID 98 (H): CA 57.400 57.400 56.237 1.163 RESID 98 (H): CB 29.810 29.810 31.417 -1.607 RESID 98 (H): H 7.340 7.340 7.915 -0.575 N HA C CA CB H RESID 3 (K): -2.385 ----- -0.205 -0.488 ----- -0.187 RESID 4 (I): -0.649 0.018 -1.523 -1.022 ----- -0.228 RESID 5 (K): 0.006 ----- -1.530 -1.421 ----- -0.225 RESID 6 (S): -1.201 ----- 0.901 -1.339 ----- -0.318 RESID 7 (L): 3.730 ----- 2.225 0.495 -1.233 0.746 RESID 8 (S): 9.928 -0.041 -1.845 -1.313 0.290 1.116 RESID 9 (A): -0.403 0.139 -0.515 0.683 ----- 0.094 RESID 10 (A): -3.781 ----- 0.944 -0.353 -1.124 -0.027 RESID 11 (E): 0.994 -0.158 -0.214 0.298 -0.227 -0.119 RESID 12 (Y): 6.733 ----- 3.133 -0.071 -1.916 1.223 RESID 13 (L): 0.831 0.225 0.783 2.009 -0.286 1.197 RESID 14 (K): 3.268 -0.097 -0.954 0.562 -0.908 0.132 RESID 15 (E): -1.224 -0.156 0.856 1.489 -1.617 0.694 RESID 16 (M): -2.660 0.252 3.107 2.688 2.726 0.426 RESID 17 (A): 6.983 -0.029 2.005 1.496 -0.916 1.511 RESID 18 (D): 3.040 -0.100 0.566 0.115 -2.355 0.666 RESID 19 (E): -1.360 -0.086 1.259 1.095 -0.226 -0.949 RESID 20 (T): -7.181 -0.509 1.132 1.222 2.612 0.483 RESID 21 (N): -7.021 -0.442 -2.752 0.213 -2.387 -0.187 RESID 22 (I): 2.731 0.016 -1.155 -3.053 -1.537 -0.666 RESID 23 (K): 6.491 -0.363 4.322 0.445 -3.775 1.268 RESID 24 (V): 4.572 ----- -0.288 1.911 -3.131 0.100 RESID 25 (Q): -2.885 ----- -0.382 -0.205 -0.808 0.225 RESID 26 (D): 1.859 -0.023 -0.348 -0.232 -1.105 -1.668 RESID 27 (I): 0.878 ----- -0.289 1.915 -1.214 0.517 RESID 28 (R): -1.485 ----- -0.630 -0.654 -1.026 1.066 RESID 29 (L): -0.016 0.027 0.256 -0.348 -0.982 -0.487 RESID 30 (V): 0.869 -0.115 -1.863 0.079 -0.934 0.323 RESID 31 (V): 1.908 -0.524 -0.556 0.255 -0.977 0.565 RESID 32 (T): 2.523 ----- -1.403 -0.358 -1.286 0.634 RESID 33 (S): 0.207 0.138 -0.600 -1.191 -0.275 0.017 RESID 34 (L): -0.860 ----- 1.209 0.612 0.181 1.267 RESID 35 (Q): 0.644 -0.416 -2.373 1.383 0.961 -0.469 RESID 36 (K): 3.183 -0.140 -0.269 -0.172 -0.799 0.640 RESID 37 (V): 1.455 -0.387 -1.098 0.262 ----- 1.078 RESID 38 (L): -0.418 ----- -1.688 0.422 -0.179 -0.373 RESID 39 (A): -2.946 -0.113 -0.955 -1.063 -0.748 -0.160 RESID 40 (K): -0.123 -0.995 0.781 -0.356 -3.248 0.183 RESID 41 (E): -1.908 -0.234 0.261 -1.227 -0.758 1.203 RESID 42 (L): 1.805 -0.595 -1.961 0.965 -0.905 0.173 RESID 43 (A): -2.761 -0.105 -0.928 -0.746 0.434 -0.038 RESID 44 (T): -0.712 -0.028 -0.127 -0.040 0.644 0.138 RESID 45 (T): 6.964 0.267 1.513 -0.706 1.714 1.249 RESID 46 (G): 0.625 ----- 0.092 0.249 ----- 0.361 RESID 47 (E): -6.645 0.576 -2.126 -1.094 -0.335 -1.290 RESID 48 (V): -5.879 0.104 -3.903 -0.916 -1.468 0.287 RESID 49 (R): 4.058 0.176 -2.282 0.506 -1.123 0.842 RESID 50 (L): 3.782 -0.271 -3.957 -2.400 -1.258 -0.005 RESID 51 (F): -3.447 -0.585 -2.908 -0.673 -3.078 -0.820 RESID 52 (D): -0.592 0.897 0.169 -2.084 -0.300 0.409 RESID 53 (I): 5.365 -0.255 -0.183 1.219 -3.466 1.267 RESID 54 (G): -4.838 ----- -1.896 -1.443 ----- -1.337 RESID 55 (K): 0.230 0.089 -0.119 -0.129 -2.621 -0.400 RESID 56 (F): 10.230 0.143 -1.910 -1.768 0.439 1.431 RESID 57 (K): -3.553 0.395 -1.835 -0.991 2.129 -0.164 RESID 58 (L): -1.652 0.437 -1.053 -0.644 1.685 -0.345 RESID 59 (V): -0.591 0.182 -0.443 -1.605 0.157 0.226 RESID 60 (T): -2.543 ----- 0.315 0.316 -5.334 -0.018 RESID 61 (T): -3.997 ----- -1.251 -1.423 ----- -0.168 RESID 62 (K): -3.229 0.273 ----- -1.717 ----- -0.055 RESID 63 (P): ----- ----- 0.772 ----- ----- ----- RESID 64 (R): -3.086 ----- 2.473 2.133 ----- -0.687 RESID 65 (T): 12.138 ----- 0.123 0.050 ----- -1.025 RESID 66 (G): -2.144 ----- -0.708 0.061 ----- -0.254 RESID 67 (I): 4.955 ----- 0.502 -0.995 ----- 0.271 RESID 68 (N): 4.503 ----- ----- -3.145 ----- 0.235 RESID 70 (K): 11.100 0.084 ----- 0.511 ----- 0.321 RESID 71 (T): ----- ----- 1.623 0.279 ----- ----- RESID 72 (K): -5.911 ----- -1.234 0.374 ----- -0.019 RESID 73 (Q): -4.225 -0.279 0.520 -0.953 ----- -0.801 RESID 74 (K): -2.258 ----- -0.402 0.024 ----- 0.004 RESID 75 (I): -5.146 0.104 -0.923 -0.217 ----- -0.089 RESID 76 (Q): -2.369 ----- -1.328 -0.467 ----- -0.090 RESID 77 (I): -10.281 ----- ----- 2.279 ----- -0.339 RESID 78 (P): ----- ----- 0.233 ----- ----- ----- RESID 79 (A): 0.804 -0.380 -0.854 -0.336 -0.931 0.164 RESID 80 (G): -0.581 ----- 0.136 -0.891 ----- -0.286 RESID 81 (K): 1.491 ----- -0.062 -0.784 ----- 0.141 RESID 82 (K): 0.246 -0.033 -1.622 -1.298 -1.436 0.164 RESID 83 (I): 1.798 0.339 -2.332 -0.978 -1.471 -0.073 RESID 84 (K): -1.298 0.027 -0.953 -1.520 -0.866 0.384 RESID 85 (L): -3.632 0.751 -0.315 -3.650 1.103 -0.039 RESID 86 (T): 3.855 -0.014 0.888 -0.169 -1.148 -0.000 RESID 87 (V): ----- ----- -1.000 1.126 ----- ----- RESID 88 (S): 1.163 -0.149 ----- -0.341 ----- -0.610 RESID 89 (K): ----- ----- -1.297 ----- ----- ----- RESID 90 (I): -0.710 -0.136 1.584 -0.034 -1.882 0.113 RESID 91 (L): 5.827 -0.500 2.232 0.917 -5.805 -0.302 RESID 92 (T): -1.032 -0.977 2.856 3.239 -1.787 0.316 RESID 93 (D): -0.004 -0.332 3.284 2.023 -3.601 1.132 RESID 94 (A): -2.009 0.214 4.030 0.859 -0.975 -0.172 RESID 95 (V): 2.565 -0.648 1.719 3.943 -4.364 0.639 RESID 96 (D): -5.044 0.195 0.371 -1.404 -0.161 -0.833 RESID 97 (S): -3.260 0.029 ----- -1.403 -2.669 -0.521 RESID 98 (H): 1.072 -0.655 0.677 1.163 -1.607 -0.575 DATA CS_STAT_INFO N RMS: 4.084 ppm Count: 91 Average Difference: -0.161 +/- 4.103 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 66 Average Difference: 0.045 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.618 ppm Count: 90 Average Difference: 0.154 +/- 1.619 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 93 Average Difference: 0.110 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.964 ppm Count: 65 Average Difference: 1.069 +/- 1.660 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 91 Average Difference: -0.109 +/- 0.652 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 128.608 -2.918 RESID 2 (A): C 176.530 176.530 176.706 -0.176 RESID 2 (A): CA 51.730 51.730 51.660 0.070 RESID 2 (A): H 8.250 8.250 8.662 -0.412 RESID 3 (K): N 121.040 121.040 122.527 -1.487 RESID 3 (K): C 175.520 175.520 176.045 -0.525 RESID 3 (K): CA 55.230 55.230 55.662 -0.432 RESID 3 (K): H 8.210 8.210 7.868 0.342 RESID 4 (I): N 122.490 122.490 122.076 0.414 RESID 4 (I): HA 4.180 4.180 4.197 -0.017 RESID 4 (I): C 174.950 174.950 176.328 -1.378 RESID 4 (I): CA 59.870 59.870 60.438 -0.568 RESID 4 (I): H 8.170 8.170 8.380 -0.210 RESID 5 (K): N 126.600 126.600 127.781 -1.181 RESID 5 (K): C 174.330 174.330 175.824 -1.494 RESID 5 (K): CA 55.060 55.060 56.223 -1.163 RESID 5 (K): H 8.320 8.320 8.519 -0.199 RESID 6 (S): N 118.400 118.400 119.936 -1.536 RESID 6 (S): C 174.220 174.220 173.736 0.484 RESID 6 (S): CA 56.300 56.300 57.890 -1.590 RESID 6 (S): H 8.200 8.200 8.598 -0.398 RESID 7 (L): N 125.400 125.400 120.218 5.182 RESID 7 (L): C 177.730 177.730 175.098 2.632 RESID 7 (L): CA 54.950 54.950 54.160 0.790 RESID 7 (L): CB 42.000 42.000 44.543 -2.543 RESID 7 (L): H 9.050 9.050 8.812 0.238 RESID 8 (S): N 124.870 124.870 114.561 10.309 RESID 8 (S): HA 4.510 4.510 4.765 -0.255 RESID 8 (S): C 173.810 173.810 174.279 -0.469 RESID 8 (S): CA 56.740 56.740 57.631 -0.891 RESID 8 (S): CB 64.390 64.390 64.659 -0.269 RESID 8 (S): H 9.140 9.140 8.378 0.762 RESID 9 (A): N 124.340 124.340 124.178 0.162 RESID 9 (A): HA 4.400 4.400 4.409 -0.009 RESID 9 (A): C 178.940 178.940 178.899 0.041 RESID 9 (A): CA 54.940 54.940 54.169 0.770 RESID 9 (A): H 8.710 8.710 8.503 0.207 RESID 10 (A): N 117.990 117.990 120.625 -2.635 RESID 10 (A): C 180.600 180.600 179.517 1.083 RESID 10 (A): CA 54.380 54.380 54.483 -0.102 RESID 10 (A): CB 17.240 17.240 18.519 -1.279 RESID 10 (A): H 8.380 8.380 8.160 0.220 RESID 11 (E): N 118.900 118.900 118.673 0.227 RESID 11 (E): HA 4.040 4.040 4.168 -0.128 RESID 11 (E): C 177.770 177.770 178.037 -0.267 RESID 11 (E): CA 58.210 58.210 58.227 -0.017 RESID 11 (E): CB 29.310 29.310 29.837 -0.527 RESID 11 (E): H 7.780 7.780 7.888 -0.108 RESID 12 (Y): N 125.590 125.590 119.811 5.779 RESID 12 (Y): C 179.280 179.280 176.881 2.399 RESID 12 (Y): CA 59.690 59.690 60.715 -1.024 RESID 12 (Y): CB 37.530 37.530 38.588 -1.058 RESID 12 (Y): H 8.800 8.800 7.573 1.227 RESID 13 (L): N 118.240 118.240 118.893 -0.653 RESID 13 (L): HA 4.130 4.130 3.549 0.581 RESID 13 (L): C 177.790 177.790 178.237 -0.447 RESID 13 (L): CA 58.180 58.180 57.387 0.793 RESID 13 (L): CB 41.290 41.290 41.803 -0.513 RESID 13 (L): H 8.770 8.770 7.649 1.121 RESID 14 (K): N 118.870 118.870 115.412 3.458 RESID 14 (K): HA 3.980 3.980 4.049 -0.069 RESID 14 (K): C 177.090 177.090 178.152 -1.062 RESID 14 (K): CA 58.610 58.610 58.506 0.104 RESID 14 (K): CB 31.220 31.220 31.752 -0.532 RESID 14 (K): H 7.790 7.790 7.643 0.147 RESID 15 (E): N 119.560 119.560 119.974 -0.414 RESID 15 (E): HA 4.050 4.050 4.208 -0.158 RESID 15 (E): C 179.660 179.660 177.597 2.063 RESID 15 (E): CA 59.260 59.260 58.182 1.077 RESID 15 (E): CB 28.010 28.010 29.666 -1.656 RESID 15 (E): H 8.330 8.330 7.785 0.545 RESID 16 (M): N 116.760 116.760 117.784 -1.024 RESID 16 (M): HA 4.420 4.420 4.423 -0.003 RESID 16 (M): C 178.960 178.960 177.324 1.636 RESID 16 (M): CA 58.200 58.200 54.297 3.902 RESID 16 (M): CB 34.370 34.370 31.424 2.946 RESID 16 (M): H 7.940 7.940 7.303 0.637 RESID 17 (A): N 128.000 128.000 123.544 4.456 RESID 17 (A): HA 4.210 4.210 3.872 0.338 RESID 17 (A): C 179.620 179.620 179.152 0.468 RESID 17 (A): CA 54.760 54.760 55.260 -0.500 RESID 17 (A): CB 17.750 17.750 18.076 -0.327 RESID 17 (A): H 8.820 8.820 7.599 1.221 RESID 18 (D): N 119.660 119.660 117.610 2.050 RESID 18 (D): HA 4.420 4.420 4.361 0.059 RESID 18 (D): C 177.750 177.750 178.359 -0.609 RESID 18 (D): CA 55.790 55.790 56.435 -0.645 RESID 18 (D): CB 38.980 38.980 40.915 -1.935 RESID 18 (D): H 8.770 8.770 8.218 0.552 RESID 19 (E): N 117.150 117.150 118.732 -1.582 RESID 19 (E): HA 4.190 4.190 4.189 0.001 RESID 19 (E): C 177.540 177.540 178.658 -1.118 RESID 19 (E): CA 57.750 57.750 58.626 -0.876 RESID 19 (E): CB 29.360 29.360 30.045 -0.685 RESID 19 (E): H 7.620 7.620 7.931 -0.311 RESID 20 (T): N 105.730 105.730 112.135 -6.405 RESID 20 (T): HA 4.120 4.120 4.238 -0.118 RESID 20 (T): C 174.800 174.800 174.297 0.503 RESID 20 (T): CA 62.200 62.200 61.928 0.272 RESID 20 (T): CB 70.870 70.870 67.458 3.412 RESID 20 (T): H 7.900 7.900 7.746 0.154 RESID 21 (N): N 116.950 116.950 118.513 -1.563 RESID 21 (N): HA 4.390 4.390 4.591 -0.201 RESID 21 (N): C 173.060 173.060 176.305 -3.245 RESID 21 (N): CA 54.210 54.210 54.640 -0.430 RESID 21 (N): CB 36.870 36.870 38.408 -1.538 RESID 21 (N): H 8.460 8.460 7.932 0.528 RESID 22 (I): N 121.830 121.830 118.904 2.926 RESID 22 (I): HA 4.140 4.140 3.946 0.194 RESID 22 (I): C 174.780 174.780 176.134 -1.354 RESID 22 (I): CA 59.100 59.100 62.803 -3.703 RESID 22 (I): CB 37.060 37.060 38.542 -1.482 RESID 22 (I): H 7.680 7.680 8.299 -0.619 RESID 23 (K): N 124.750 124.750 116.094 8.656 RESID 23 (K): HA 4.140 4.140 4.386 -0.246 RESID 23 (K): C 178.550 178.550 174.007 4.543 RESID 23 (K): CA 55.940 55.940 55.823 0.117 RESID 23 (K): CB 31.670 31.670 34.917 -3.247 RESID 23 (K): H 8.510 8.510 7.252 1.258 RESID 24 (V): N 122.570 122.570 118.568 4.002 RESID 24 (V): C 176.350 176.350 177.042 -0.692 RESID 24 (V): CA 66.090 66.090 64.239 1.851 RESID 24 (V): CB 30.640 30.640 33.930 -3.290 RESID 24 (V): H 8.800 8.800 8.830 -0.030 RESID 25 (Q): N 117.730 117.730 119.978 -2.248 RESID 25 (Q): C 177.420 177.420 177.199 0.221 RESID 25 (Q): CA 58.500 58.500 58.085 0.415 RESID 25 (Q): CB 26.800 26.800 28.586 -1.786 RESID 25 (Q): H 8.950 8.950 8.646 0.304 RESID 26 (D): N 120.360 120.360 120.264 0.096 RESID 26 (D): HA 4.610 4.610 4.707 -0.097 RESID 26 (D): C 177.320 177.320 177.351 -0.031 RESID 26 (D): CA 55.980 55.980 56.065 -0.085 RESID 26 (D): CB 39.240 39.240 40.660 -1.420 RESID 26 (D): H 7.100 7.100 8.707 -1.607 RESID 27 (I): N 120.730 120.730 119.544 1.186 RESID 27 (I): C 177.470 177.470 177.363 0.107 RESID 27 (I): CA 65.110 65.110 62.361 2.749 RESID 27 (I): CB 35.840 35.840 37.037 -1.197 RESID 27 (I): H 7.950 7.950 7.343 0.607 RESID 28 (R): N 118.340 118.340 120.142 -1.802 RESID 28 (R): C 178.150 178.150 178.728 -0.578 RESID 28 (R): CA 59.040 59.040 59.731 -0.691 RESID 28 (R): CB 28.910 28.910 30.011 -1.101 RESID 28 (R): H 8.640 8.640 7.712 0.928 RESID 29 (L): N 119.800 119.800 119.469 0.331 RESID 29 (L): HA 4.050 4.050 4.139 -0.089 RESID 29 (L): C 178.970 178.970 178.777 0.193 RESID 29 (L): CA 57.150 57.150 57.608 -0.458 RESID 29 (L): CB 40.840 40.840 41.718 -0.878 RESID 29 (L): H 7.340 7.340 7.641 -0.301 RESID 30 (V): N 120.200 120.200 119.543 0.657 RESID 30 (V): HA 3.410 3.410 3.757 -0.347 RESID 30 (V): C 176.580 176.580 178.656 -2.076 RESID 30 (V): CA 66.490 66.490 65.896 0.594 RESID 30 (V): CB 30.390 30.390 31.606 -1.216 RESID 30 (V): H 7.930 7.930 7.330 0.600 RESID 31 (V): N 119.110 119.110 121.014 -1.904 RESID 31 (V): HA 3.210 3.210 3.531 -0.321 RESID 31 (V): C 177.750 177.750 177.693 0.057 RESID 31 (V): CA 66.040 66.040 66.889 -0.849 RESID 31 (V): CB 29.870 29.870 31.456 -1.586 RESID 31 (V): H 8.520 8.520 8.356 0.164 RESID 32 (T): N 118.400 118.400 115.175 3.225 RESID 32 (T): C 175.680 175.680 176.536 -0.856 RESID 32 (T): CA 66.440 66.440 66.923 -0.483 RESID 32 (T): CB 67.470 67.470 68.793 -1.323 RESID 32 (T): H 8.220 8.220 8.090 0.130 RESID 33 (S): N 118.470 118.470 118.930 -0.460 RESID 33 (S): HA 4.330 4.330 4.017 0.313 RESID 33 (S): C 175.560 175.560 176.757 -1.197 RESID 33 (S): CA 60.860 60.860 62.090 -1.230 RESID 33 (S): CB 62.720 62.720 62.605 0.115 RESID 33 (S): H 7.820 7.820 7.993 -0.173 RESID 34 (L): N 120.790 120.790 121.093 -0.303 RESID 34 (L): C 180.120 180.120 179.284 0.836 RESID 34 (L): CA 58.680 58.680 57.441 1.239 RESID 34 (L): CB 41.870 41.870 41.420 0.450 RESID 34 (L): H 8.940 8.940 7.505 1.435 RESID 35 (Q): N 117.680 117.680 116.655 1.025 RESID 35 (Q): HA 3.800 3.800 4.134 -0.334 RESID 35 (Q): C 176.160 176.160 178.580 -2.420 RESID 35 (Q): CA 58.910 58.910 57.415 1.495 RESID 35 (Q): CB 29.040 29.040 28.053 0.987 RESID 35 (Q): H 7.670 7.670 7.649 0.021 RESID 36 (K): N 124.070 124.070 120.475 3.595 RESID 36 (K): HA 4.000 4.000 4.022 -0.022 RESID 36 (K): C 178.720 178.720 178.738 -0.018 RESID 36 (K): CA 59.100 59.100 59.718 -0.618 RESID 36 (K): CB 31.480 31.480 32.249 -0.769 RESID 36 (K): H 8.100 8.100 8.124 -0.024 RESID 37 (V): N 120.470 120.470 118.405 2.065 RESID 37 (V): HA 3.420 3.420 3.721 -0.301 RESID 37 (V): C 176.250 176.250 177.647 -1.397 RESID 37 (V): CA 65.610 65.610 65.778 -0.168 RESID 37 (V): H 8.560 8.560 7.562 0.998 RESID 38 (L): N 119.990 119.990 120.211 -0.221 RESID 38 (L): C 176.920 176.920 178.876 -1.956 RESID 38 (L): CA 57.720 57.720 57.790 -0.070 RESID 38 (L): CB 41.040 41.040 40.719 0.320 RESID 38 (L): H 7.120 7.120 7.307 -0.187 RESID 39 (A): N 117.870 117.870 120.565 -2.695 RESID 39 (A): HA 3.780 3.780 3.966 -0.186 RESID 39 (A): C 177.770 177.770 178.567 -0.797 RESID 39 (A): CA 53.910 53.910 54.814 -0.904 RESID 39 (A): CB 17.370 17.370 18.248 -0.878 RESID 39 (A): H 7.540 7.540 7.673 -0.133 RESID 40 (K): N 117.340 117.340 117.035 0.305 RESID 40 (K): HA 3.220 3.220 4.272 -1.052 RESID 40 (K): C 179.390 179.390 178.292 1.098 RESID 40 (K): CA 58.170 58.170 58.397 -0.227 RESID 40 (K): CB 29.750 29.750 33.348 -3.598 RESID 40 (K): H 7.760 7.760 7.514 0.246 RESID 41 (E): N 119.510 119.510 121.237 -1.727 RESID 41 (E): HA 3.900 3.900 4.271 -0.371 RESID 41 (E): C 179.390 179.390 178.868 0.522 RESID 41 (E): CA 57.850 57.850 58.450 -0.600 RESID 41 (E): CB 28.720 28.720 29.619 -0.899 RESID 41 (E): H 8.810 8.810 8.182 0.628 RESID 42 (L): N 120.430 120.430 117.495 2.935 RESID 42 (L): HA 3.670 3.670 4.180 -0.510 RESID 42 (L): C 176.370 176.370 178.082 -1.712 RESID 42 (L): CA 57.650 57.650 56.739 0.911 RESID 42 (L): CB 41.040 41.040 41.637 -0.597 RESID 42 (L): H 8.200 8.200 7.747 0.453 RESID 43 (A): N 117.000 117.000 120.801 -3.801 RESID 43 (A): HA 4.030 4.030 4.266 -0.236 RESID 43 (A): C 177.510 177.510 179.159 -1.649 RESID 43 (A): CA 53.130 53.130 54.105 -0.975 RESID 43 (A): CB 19.230 19.230 19.499 -0.269 RESID 43 (A): H 7.850 7.850 7.252 0.598 RESID 44 (T): N 107.520 107.520 110.700 -3.180 RESID 44 (T): HA 4.370 4.370 4.138 0.232 RESID 44 (T): C 174.160 174.160 175.680 -1.520 RESID 44 (T): CA 61.030 61.030 64.791 -3.761 RESID 44 (T): CB 69.200 69.200 69.508 -0.308 RESID 44 (T): H 7.570 7.570 8.060 -0.490 RESID 45 (T): N 120.020 120.020 116.134 3.886 RESID 45 (T): HA 4.170 4.170 4.132 0.038 RESID 45 (T): C 175.160 175.160 173.296 1.864 RESID 45 (T): CA 63.160 63.160 63.212 -0.052 RESID 45 (T): CB 68.750 68.750 68.404 0.346 RESID 45 (T): H 8.690 8.690 7.801 0.889 RESID 46 (G): N 108.110 108.110 110.842 -2.732 RESID 46 (G): C 171.890 171.890 172.367 -0.477 RESID 46 (G): CA 44.600 44.600 44.230 0.370 RESID 46 (G): H 8.300 8.300 7.854 0.446 RESID 47 (E): N 115.320 115.320 119.758 -4.438 RESID 47 (E): HA 5.330 5.330 4.570 0.760 RESID 47 (E): C 173.280 173.280 175.099 -1.819 RESID 47 (E): CA 54.060 54.060 55.446 -1.386 RESID 47 (E): CB 32.280 32.280 32.108 0.172 RESID 47 (E): H 7.210 7.210 8.464 -1.254 RESID 48 (V): N 118.460 118.460 126.029 -7.569 RESID 48 (V): HA 4.450 4.450 4.459 -0.009 RESID 48 (V): C 171.500 171.500 174.723 -3.223 RESID 48 (V): CA 60.080 60.080 61.505 -1.425 RESID 48 (V): CB 32.510 32.510 33.738 -1.228 RESID 48 (V): H 8.810 8.810 8.332 0.478 RESID 49 (R): N 129.960 129.960 126.744 3.216 RESID 49 (R): HA 4.700 4.700 4.835 -0.135 RESID 49 (R): C 173.520 173.520 175.435 -1.915 RESID 49 (R): CA 54.960 54.960 55.089 -0.129 RESID 49 (R): CB 29.170 29.170 32.246 -3.076 RESID 49 (R): H 9.510 9.510 8.679 0.831 RESID 50 (L): N 129.550 129.550 126.769 2.781 RESID 50 (L): HA 4.440 4.440 4.767 -0.327 RESID 50 (L): C 171.890 171.890 175.388 -3.498 RESID 50 (L): CA 51.100 51.100 53.471 -2.371 RESID 50 (L): CB 41.740 41.740 44.148 -2.408 RESID 50 (L): H 8.960 8.960 9.198 -0.238 RESID 51 (F): N 122.720 122.720 126.155 -3.435 RESID 51 (F): HA 3.750 3.750 4.220 -0.470 RESID 51 (F): C 173.520 173.520 176.420 -2.900 RESID 51 (F): CA 59.750 59.750 59.679 0.071 RESID 51 (F): CB 36.610 36.610 39.215 -2.604 RESID 51 (F): H 7.960 7.960 8.644 -0.684 RESID 52 (D): N 122.670 122.670 123.407 -0.737 RESID 52 (D): HA 5.070 5.070 4.033 1.037 RESID 52 (D): C 175.160 175.160 175.081 0.079 RESID 52 (D): CA 53.380 53.380 55.635 -2.255 RESID 52 (D): CB 39.950 39.950 39.990 -0.041 RESID 52 (D): H 8.690 8.690 8.300 0.390 RESID 53 (I): N 121.190 121.190 118.034 3.156 RESID 53 (I): HA 3.980 3.980 4.070 -0.090 RESID 53 (I): C 174.950 174.950 175.937 -0.987 RESID 53 (I): CA 63.530 63.530 62.793 0.737 RESID 53 (I): CB 37.000 37.000 39.518 -2.518 RESID 53 (I): H 8.710 8.710 7.528 1.182 RESID 54 (G): N 101.400 101.400 106.697 -5.297 RESID 54 (G): C 169.840 169.840 171.659 -1.819 RESID 54 (G): CA 43.740 43.740 44.502 -0.762 RESID 54 (G): H 6.690 6.690 8.258 -1.568 RESID 55 (K): N 119.440 119.440 119.781 -0.341 RESID 55 (K): HA 4.930 4.930 5.338 -0.408 RESID 55 (K): C 174.340 174.340 175.927 -1.587 RESID 55 (K): CA 54.190 54.190 54.254 -0.064 RESID 55 (K): CB 33.660 33.660 35.917 -2.257 RESID 55 (K): H 8.110 8.110 8.319 -0.209 RESID 56 (F): N 128.540 128.540 123.367 5.173 RESID 56 (F): HA 5.170 5.170 4.799 0.371 RESID 56 (F): C 174.040 174.040 176.077 -2.037 RESID 56 (F): CA 56.140 56.140 59.296 -3.156 RESID 56 (F): CB 41.100 41.100 39.623 1.477 RESID 56 (F): H 9.420 9.420 8.433 0.987 RESID 57 (K): N 120.820 120.820 119.051 1.769 RESID 57 (K): HA 5.030 5.030 4.850 0.180 RESID 57 (K): C 173.280 173.280 174.714 -1.434 RESID 57 (K): CA 54.190 54.190 54.997 -0.807 RESID 57 (K): CB 36.420 36.420 36.307 0.113 RESID 57 (K): H 9.060 9.060 9.221 -0.161 RESID 58 (L): N 125.690 125.690 122.056 3.634 RESID 58 (L): HA 4.950 4.950 5.016 -0.066 RESID 58 (L): C 175.180 175.180 177.364 -2.184 RESID 58 (L): CA 52.890 52.890 54.755 -1.865 RESID 58 (L): CB 42.320 42.320 43.075 -0.755 RESID 58 (L): H 8.420 8.420 8.542 -0.122 RESID 59 (V): N 125.770 125.770 126.337 -0.567 RESID 59 (V): HA 4.540 4.540 4.326 0.214 RESID 59 (V): C 174.690 174.690 174.800 -0.110 RESID 59 (V): CA 59.780 59.780 61.985 -2.205 RESID 59 (V): CB 32.950 32.950 31.654 1.296 RESID 59 (V): H 9.260 9.260 8.668 0.592 RESID 60 (T): N 119.180 119.180 120.584 -1.404 RESID 60 (T): C 174.250 174.250 173.202 1.048 RESID 60 (T): CA 60.740 60.740 59.477 1.262 RESID 60 (T): CB 65.260 65.260 70.055 -4.795 RESID 60 (T): H 8.480 8.480 8.311 0.169 RESID 61 (T): N 117.840 117.840 113.042 4.798 RESID 61 (T): C 173.550 173.550 173.164 0.386 RESID 61 (T): CA 59.290 59.290 60.663 -1.373 RESID 61 (T): H 8.610 8.610 8.200 0.410 RESID 62 (K): N 122.610 122.610 119.832 2.778 RESID 62 (K): HA 4.480 4.480 4.572 -0.092 RESID 62 (K): CA 53.750 53.750 54.355 -0.605 RESID 62 (K): H 8.380 8.380 8.318 0.062 RESID 63 (P): C 176.780 176.780 176.439 0.341 RESID 64 (R): N 116.830 116.830 119.965 -3.135 RESID 64 (R): C 177.070 177.070 174.579 2.491 RESID 64 (R): CA 57.230 57.230 55.090 2.140 RESID 64 (R): H 8.130 8.130 9.035 -0.905 RESID 65 (T): N 127.240 127.240 114.857 12.383 RESID 65 (T): C 173.780 173.780 173.049 0.731 RESID 65 (T): CA 60.680 60.680 60.694 -0.014 RESID 65 (T): H 7.370 7.370 8.266 -0.896 RESID 66 (G): N 112.840 112.840 111.987 0.853 RESID 66 (G): C 171.630 171.630 172.032 -0.402 RESID 66 (G): CA 43.610 43.610 44.677 -1.067 RESID 66 (G): H 8.760 8.760 8.528 0.232 RESID 67 (I): N 119.560 119.560 116.085 3.475 RESID 67 (I): C 175.110 175.110 174.279 0.831 RESID 67 (I): CA 58.220 58.220 57.474 0.746 RESID 67 (I): H 8.310 8.310 8.125 0.185 RESID 68 (N): N 127.190 127.190 122.598 4.592 RESID 68 (N): CA 49.840 49.840 50.287 -0.447 RESID 68 (N): H 8.750 8.750 8.255 0.495 RESID 70 (K): N 128.540 128.540 118.158 10.382 RESID 70 (K): HA 4.530 4.530 4.365 0.165 RESID 70 (K): CA 57.270 57.270 57.210 0.060 RESID 70 (K): H 8.870 8.870 9.253 -0.383 RESID 71 (T): C 174.770 174.770 173.271 1.499 RESID 71 (T): CA 60.650 60.650 60.483 0.167 RESID 72 (K): N 116.540 116.540 122.861 -6.321 RESID 72 (K): C 174.500 174.500 175.610 -1.110 RESID 72 (K): CA 56.710 56.710 56.282 0.428 RESID 72 (K): H 8.450 8.450 8.528 -0.078 RESID 73 (Q): N 117.620 117.620 120.775 -3.155 RESID 73 (Q): HA 4.200 4.200 4.643 -0.443 RESID 73 (Q): C 174.700 174.700 174.353 0.347 RESID 73 (Q): CA 54.250 54.250 54.163 0.087 RESID 73 (Q): H 7.600 7.600 7.944 -0.344 RESID 74 (K): N 122.530 122.530 121.082 1.448 RESID 74 (K): C 175.840 175.840 175.640 0.200 RESID 74 (K): CA 55.900 55.900 55.070 0.830 RESID 74 (K): H 8.500 8.500 8.419 0.081 RESID 75 (I): N 121.120 121.120 122.580 -1.460 RESID 75 (I): HA 4.440 4.440 4.430 0.010 RESID 75 (I): C 174.000 174.000 175.303 -1.303 RESID 75 (I): CA 58.750 58.750 58.906 -0.156 RESID 75 (I): H 8.480 8.480 8.722 -0.242 RESID 76 (Q): N 123.280 123.280 125.847 -2.567 RESID 76 (Q): C 174.000 174.000 175.269 -1.269 RESID 76 (Q): CA 54.220 54.220 54.459 -0.239 RESID 76 (Q): H 8.510 8.510 8.524 -0.014 RESID 77 (I): N 115.590 115.590 125.635 -10.045 RESID 77 (I): CA 60.710 60.710 58.545 2.165 RESID 77 (I): H 8.420 8.420 8.829 -0.409 RESID 78 (P): C 176.070 176.070 175.778 0.292 RESID 79 (A): N 123.150 123.150 121.449 1.701 RESID 79 (A): HA 3.990 3.990 4.578 -0.588 RESID 79 (A): C 176.740 176.740 177.471 -0.731 RESID 79 (A): CA 51.670 51.670 51.055 0.615 RESID 79 (A): CB 18.710 18.710 21.061 -2.351 RESID 79 (A): H 8.490 8.490 8.162 0.328 RESID 80 (G): N 109.540 109.540 108.721 0.819 RESID 80 (G): C 172.350 172.350 172.850 -0.500 RESID 80 (G): CA 43.650 43.650 44.889 -1.239 RESID 80 (G): H 7.960 7.960 8.584 -0.624 RESID 81 (K): N 120.310 120.310 121.469 -1.159 RESID 81 (K): C 174.920 174.920 175.859 -0.939 RESID 81 (K): CA 54.330 54.330 54.598 -0.268 RESID 81 (K): H 8.330 8.330 8.325 0.005 RESID 82 (K): N 121.710 121.710 120.635 1.075 RESID 82 (K): HA 4.670 4.670 4.680 -0.010 RESID 82 (K): C 173.360 173.360 174.707 -1.347 RESID 82 (K): CA 53.910 53.910 55.425 -1.515 RESID 82 (K): CB 35.200 35.200 35.061 0.139 RESID 82 (K): H 8.970 8.970 8.419 0.551 RESID 83 (I): N 123.310 123.310 123.098 0.212 RESID 83 (I): HA 4.700 4.700 4.933 -0.233 RESID 83 (I): C 173.820 173.820 175.840 -2.020 RESID 83 (I): CA 60.200 60.200 60.491 -0.291 RESID 83 (I): CB 37.960 37.960 39.562 -1.602 RESID 83 (I): H 8.470 8.470 8.639 -0.169 RESID 84 (K): N 127.190 127.190 128.527 -1.337 RESID 84 (K): HA 4.700 4.700 4.744 -0.044 RESID 84 (K): C 173.770 173.770 174.356 -0.586 RESID 84 (K): CA 53.260 53.260 54.923 -1.663 RESID 84 (K): CB 35.070 35.070 36.473 -1.403 RESID 84 (K): H 9.160 9.160 8.813 0.347 RESID 85 (L): N 125.120 125.120 124.728 0.392 RESID 85 (L): HA 4.690 4.690 4.838 -0.148 RESID 85 (L): C 175.520 175.520 176.111 -0.591 RESID 85 (L): CA 52.080 52.080 54.079 -1.999 RESID 85 (L): CB 43.670 43.670 44.446 -0.776 RESID 85 (L): H 8.620 8.620 8.454 0.166 RESID 86 (T): N 124.610 124.610 117.888 6.722 RESID 86 (T): HA 4.550 4.550 4.557 -0.007 RESID 86 (T): C 174.770 174.770 173.646 1.124 RESID 86 (T): CA 60.440 60.440 61.222 -0.783 RESID 86 (T): CB 68.040 68.040 69.857 -1.817 RESID 86 (T): H 8.770 8.770 8.576 0.194 RESID 87 (V): C 174.810 174.810 176.020 -1.210 RESID 87 (V): CA 63.170 63.170 61.880 1.290 RESID 88 (S): N 122.640 122.640 121.245 1.395 RESID 88 (S): HA 4.470 4.470 4.525 -0.055 RESID 88 (S): CA 56.790 56.790 57.681 -0.891 RESID 88 (S): H 8.330 8.330 8.559 -0.229 RESID 89 (K): C 176.560 176.560 177.611 -1.051 RESID 90 (I): N 117.640 117.640 119.222 -1.582 RESID 90 (I): HA 3.700 3.700 3.977 -0.277 RESID 90 (I): C 178.250 178.250 176.264 1.986 RESID 90 (I): CA 63.200 63.200 62.634 0.566 RESID 90 (I): CB 36.230 36.230 38.089 -1.859 RESID 90 (I): H 7.930 7.930 7.656 0.274 RESID 91 (L): N 121.350 121.350 119.299 2.051 RESID 91 (L): HA 4.210 4.210 4.705 -0.495 RESID 91 (L): C 177.410 177.410 175.431 1.979 RESID 91 (L): CA 56.750 56.750 55.092 1.658 RESID 91 (L): CB 39.561 39.561 45.356 -5.795 RESID 91 (L): H 7.380 7.380 8.135 -0.755 RESID 92 (T): N 113.940 113.940 113.628 0.312 RESID 92 (T): HA 3.670 3.670 4.700 -1.030 RESID 92 (T): C 176.170 176.170 173.619 2.551 RESID 92 (T): CA 66.150 66.150 62.479 3.671 RESID 92 (T): CB 66.950 66.950 69.132 -2.182 RESID 92 (T): H 7.780 7.780 7.649 0.131 RESID 93 (D): N 121.580 121.580 121.530 0.050 RESID 93 (D): HA 4.360 4.360 4.737 -0.377 RESID 93 (D): C 178.020 178.020 175.002 3.018 RESID 93 (D): CA 56.140 56.140 54.342 1.798 RESID 93 (D): CB 38.730 38.730 42.825 -4.095 RESID 93 (D): H 8.790 8.790 7.877 0.913 RESID 94 (A): N 124.610 124.610 126.657 -2.047 RESID 94 (A): HA 4.130 4.130 3.885 0.245 RESID 94 (A): C 180.080 180.080 176.019 4.061 RESID 94 (A): CA 54.120 54.120 53.686 0.434 RESID 94 (A): CB 17.110 17.110 18.334 -1.224 RESID 94 (A): H 8.050 8.050 8.322 -0.272 RESID 95 (V): N 119.040 119.040 116.099 2.941 RESID 95 (V): HA 3.650 3.650 4.414 -0.764 RESID 95 (V): C 177.260 177.260 175.443 1.817 RESID 95 (V): CA 65.350 65.350 61.106 4.244 RESID 95 (V): CB 30.640 30.640 34.211 -3.571 RESID 95 (V): H 8.110 8.110 7.412 0.698 RESID 96 (D): N 119.550 119.550 122.934 -3.384 RESID 96 (D): HA 4.460 4.460 4.342 0.118 RESID 96 (D): C 176.710 176.710 176.292 0.418 RESID 96 (D): CA 55.790 55.790 56.997 -1.207 RESID 96 (D): CB 40.140 40.140 40.019 0.121 RESID 96 (D): H 7.970 7.970 8.749 -0.779 RESID 97 (S): N 112.600 112.600 117.632 -5.032 RESID 97 (S): HA 4.420 4.420 4.400 0.020 RESID 97 (S): CA 58.290 58.290 59.516 -1.226 RESID 97 (S): CB 62.720 62.720 65.001 -2.281 RESID 97 (S): H 7.870 7.870 8.278 -0.408 RESID 98 (H): N 122.580 122.580 121.180 1.400 RESID 98 (H): HA 4.090 4.090 4.800 -0.710 RESID 98 (H): C 173.400 173.400 172.633 0.767 RESID 98 (H): CA 57.400 57.400 56.375 1.025 RESID 98 (H): CB 29.810 29.810 31.277 -1.467 RESID 98 (H): H 7.340 7.340 7.627 -0.287 N HA C CA CB H RESID 3 (K): -1.487 ----- -0.525 -0.432 ----- 0.342 RESID 4 (I): 0.414 -0.017 -1.378 -0.568 ----- -0.210 RESID 5 (K): -1.181 ----- -1.494 -1.163 ----- -0.199 RESID 6 (S): -1.536 ----- 0.484 -1.590 ----- -0.398 RESID 7 (L): 5.182 ----- 2.632 0.790 -2.543 0.238 RESID 8 (S): 10.309 -0.255 -0.469 -0.891 -0.269 0.762 RESID 9 (A): 0.162 -0.009 0.041 0.770 ----- 0.207 RESID 10 (A): -2.635 ----- 1.083 -0.102 -1.279 0.220 RESID 11 (E): 0.227 -0.128 -0.267 -0.017 -0.527 -0.108 RESID 12 (Y): 5.779 ----- 2.399 -1.024 -1.058 1.227 RESID 13 (L): -0.653 0.581 -0.447 0.793 -0.513 1.121 RESID 14 (K): 3.458 -0.069 -1.062 0.104 -0.532 0.147 RESID 15 (E): -0.414 -0.158 2.063 1.077 -1.656 0.545 RESID 16 (M): -1.024 -0.003 1.636 3.902 2.946 0.637 RESID 17 (A): 4.456 0.338 0.468 -0.500 -0.327 1.221 RESID 18 (D): 2.050 0.059 -0.609 -0.645 -1.935 0.552 RESID 19 (E): -1.582 0.001 -1.118 -0.876 -0.685 -0.311 RESID 20 (T): -6.405 -0.118 0.503 0.272 3.412 0.154 RESID 21 (N): -1.563 -0.201 -3.245 -0.430 -1.538 0.528 RESID 22 (I): 2.926 0.194 -1.354 -3.703 -1.482 -0.619 RESID 23 (K): 8.656 -0.246 4.543 0.117 -3.247 1.258 RESID 24 (V): 4.002 ----- -0.692 1.851 -3.290 -0.030 RESID 25 (Q): -2.248 ----- 0.221 0.415 -1.786 0.304 RESID 26 (D): 0.096 -0.097 -0.031 -0.085 -1.420 -1.607 RESID 27 (I): 1.186 ----- 0.107 2.749 -1.197 0.607 RESID 28 (R): -1.802 ----- -0.578 -0.691 -1.101 0.928 RESID 29 (L): 0.331 -0.089 0.193 -0.458 -0.878 -0.301 RESID 30 (V): 0.657 -0.347 -2.076 0.594 -1.216 0.600 RESID 31 (V): -1.904 -0.321 0.057 -0.849 -1.586 0.164 RESID 32 (T): 3.225 ----- -0.856 -0.483 -1.323 0.130 RESID 33 (S): -0.460 0.313 -1.197 -1.230 0.115 -0.173 RESID 34 (L): -0.303 ----- 0.836 1.239 0.450 1.435 RESID 35 (Q): 1.025 -0.334 -2.420 1.495 0.987 0.021 RESID 36 (K): 3.595 -0.022 -0.018 -0.618 -0.769 -0.024 RESID 37 (V): 2.065 -0.301 -1.397 -0.168 ----- 0.998 RESID 38 (L): -0.221 ----- -1.956 -0.070 0.320 -0.187 RESID 39 (A): -2.695 -0.186 -0.797 -0.904 -0.878 -0.133 RESID 40 (K): 0.305 -1.052 1.098 -0.227 -3.598 0.246 RESID 41 (E): -1.727 -0.371 0.522 -0.600 -0.899 0.628 RESID 42 (L): 2.935 -0.510 -1.712 0.911 -0.597 0.453 RESID 43 (A): -3.801 -0.236 -1.649 -0.975 -0.269 0.598 RESID 44 (T): -3.180 0.232 -1.520 -3.761 -0.308 -0.490 RESID 45 (T): 3.886 0.038 1.864 -0.052 0.346 0.889 RESID 46 (G): -2.732 ----- -0.477 0.370 ----- 0.446 RESID 47 (E): -4.438 0.760 -1.819 -1.386 0.172 -1.254 RESID 48 (V): -7.569 -0.009 -3.223 -1.425 -1.228 0.478 RESID 49 (R): 3.216 -0.135 -1.915 -0.129 -3.076 0.831 RESID 50 (L): 2.781 -0.327 -3.498 -2.371 -2.408 -0.238 RESID 51 (F): -3.435 -0.470 -2.900 0.071 -2.604 -0.684 RESID 52 (D): -0.737 1.037 0.079 -2.255 -0.041 0.390 RESID 53 (I): 3.156 -0.090 -0.987 0.737 -2.518 1.182 RESID 54 (G): -5.297 ----- -1.819 -0.762 ----- -1.568 RESID 55 (K): -0.341 -0.408 -1.587 -0.064 -2.257 -0.209 RESID 56 (F): 5.173 0.371 -2.037 -3.156 1.477 0.987 RESID 57 (K): 1.769 0.180 -1.434 -0.807 0.113 -0.161 RESID 58 (L): 3.634 -0.066 -2.184 -1.865 -0.755 -0.122 RESID 59 (V): -0.567 0.214 -0.110 -2.205 1.296 0.592 RESID 60 (T): -1.404 ----- 1.048 1.262 -4.795 0.169 RESID 61 (T): 4.798 ----- 0.386 -1.373 ----- 0.410 RESID 62 (K): 2.778 -0.092 ----- -0.605 ----- 0.062 RESID 63 (P): ----- ----- 0.341 ----- ----- ----- RESID 64 (R): -3.135 ----- 2.491 2.140 ----- -0.905 RESID 65 (T): 12.383 ----- 0.731 -0.014 ----- -0.896 RESID 66 (G): 0.853 ----- -0.402 -1.067 ----- 0.232 RESID 67 (I): 3.475 ----- 0.831 0.746 ----- 0.185 RESID 68 (N): 4.592 ----- ----- -0.447 ----- 0.495 RESID 70 (K): 10.382 0.165 ----- 0.060 ----- -0.383 RESID 71 (T): ----- ----- 1.499 0.167 ----- ----- RESID 72 (K): -6.321 ----- -1.110 0.428 ----- -0.078 RESID 73 (Q): -3.155 -0.443 0.347 0.087 ----- -0.344 RESID 74 (K): 1.448 ----- 0.200 0.830 ----- 0.081 RESID 75 (I): -1.460 0.010 -1.303 -0.156 ----- -0.242 RESID 76 (Q): -2.567 ----- -1.269 -0.239 ----- -0.014 RESID 77 (I): -10.045 ----- ----- 2.165 ----- -0.409 RESID 78 (P): ----- ----- 0.292 ----- ----- ----- RESID 79 (A): 1.701 -0.588 -0.731 0.615 -2.351 0.328 RESID 80 (G): 0.819 ----- -0.500 -1.239 ----- -0.624 RESID 81 (K): -1.159 ----- -0.939 -0.268 ----- 0.005 RESID 82 (K): 1.075 -0.010 -1.347 -1.515 0.139 0.551 RESID 83 (I): 0.212 -0.233 -2.020 -0.291 -1.602 -0.169 RESID 84 (K): -1.337 -0.044 -0.586 -1.663 -1.403 0.347 RESID 85 (L): 0.392 -0.148 -0.591 -1.999 -0.776 0.166 RESID 86 (T): 6.722 -0.007 1.124 -0.783 -1.817 0.194 RESID 87 (V): ----- ----- -1.210 1.290 ----- ----- RESID 88 (S): 1.395 -0.055 ----- -0.891 ----- -0.229 RESID 89 (K): ----- ----- -1.051 ----- ----- ----- RESID 90 (I): -1.582 -0.277 1.986 0.566 -1.859 0.274 RESID 91 (L): 2.051 -0.495 1.979 1.658 -5.795 -0.755 RESID 92 (T): 0.312 -1.030 2.551 3.671 -2.182 0.131 RESID 93 (D): 0.050 -0.377 3.018 1.798 -4.095 0.913 RESID 94 (A): -2.047 0.245 4.061 0.434 -1.224 -0.272 RESID 95 (V): 2.941 -0.764 1.817 4.244 -3.571 0.698 RESID 96 (D): -3.384 0.118 0.418 -1.207 0.121 -0.779 RESID 97 (S): -5.032 0.020 ----- -1.226 -2.281 -0.408 RESID 98 (H): 1.400 -0.710 0.767 1.025 -1.467 -0.287 DATA CS_STAT_INFO N RMS: 3.753 ppm Count: 91 Average Difference: -0.428 +/- 3.750 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 66 Average Difference: 0.077 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.576 ppm Count: 90 Average Difference: 0.215 +/- 1.570 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 93 Average Difference: 0.140 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 1.967 ppm Count: 65 Average Difference: 1.183 +/- 1.583 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 91 Average Difference: -0.122 +/- 0.600 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 125.701 -0.011 RESID 2 (A): C 176.530 176.530 176.886 -0.356 RESID 2 (A): CA 51.730 51.730 51.494 0.236 RESID 2 (A): H 8.250 8.250 8.427 -0.177 RESID 3 (K): N 121.040 121.040 123.343 -2.303 RESID 3 (K): C 175.520 175.520 175.531 -0.011 RESID 3 (K): CA 55.230 55.230 55.852 -0.623 RESID 3 (K): H 8.210 8.210 8.436 -0.226 RESID 4 (I): N 122.490 122.490 125.093 -2.603 RESID 4 (I): HA 4.180 4.180 4.246 -0.066 RESID 4 (I): C 174.950 174.950 175.912 -0.962 RESID 4 (I): CA 59.870 59.870 59.093 0.777 RESID 4 (I): H 8.170 8.170 8.412 -0.242 RESID 5 (K): N 126.600 126.600 127.746 -1.146 RESID 5 (K): C 174.330 174.330 176.195 -1.865 RESID 5 (K): CA 55.060 55.060 56.078 -1.018 RESID 5 (K): H 8.320 8.320 8.551 -0.231 RESID 6 (S): N 118.400 118.400 121.041 -2.641 RESID 6 (S): C 174.220 174.220 174.147 0.073 RESID 6 (S): CA 56.300 56.300 58.531 -2.231 RESID 6 (S): H 8.200 8.200 8.539 -0.339 RESID 7 (L): N 125.400 125.400 122.020 3.380 RESID 7 (L): C 177.730 177.730 175.266 2.464 RESID 7 (L): CA 54.950 54.950 54.402 0.548 RESID 7 (L): CB 42.000 42.000 43.725 -1.725 RESID 7 (L): H 9.050 9.050 8.308 0.742 RESID 8 (S): N 124.870 124.870 115.984 8.886 RESID 8 (S): HA 4.510 4.510 4.667 -0.157 RESID 8 (S): C 173.810 173.810 175.433 -1.623 RESID 8 (S): CA 56.740 56.740 57.982 -1.242 RESID 8 (S): CB 64.390 64.390 63.964 0.426 RESID 8 (S): H 9.140 9.140 8.662 0.478 RESID 9 (A): N 124.340 124.340 124.879 -0.539 RESID 9 (A): HA 4.400 4.400 4.557 -0.157 RESID 9 (A): C 178.940 178.940 179.194 -0.254 RESID 9 (A): CA 54.940 54.940 53.517 1.423 RESID 9 (A): H 8.710 8.710 8.450 0.260 RESID 10 (A): N 117.990 117.990 122.389 -4.399 RESID 10 (A): C 180.600 180.600 180.080 0.520 RESID 10 (A): CA 54.380 54.380 54.733 -0.353 RESID 10 (A): CB 17.240 17.240 18.471 -1.231 RESID 10 (A): H 8.380 8.380 8.321 0.059 RESID 11 (E): N 118.900 118.900 118.040 0.860 RESID 11 (E): HA 4.040 4.040 4.101 -0.061 RESID 11 (E): C 177.770 177.770 177.588 0.182 RESID 11 (E): CA 58.210 58.210 58.552 -0.342 RESID 11 (E): CB 29.310 29.310 29.395 -0.085 RESID 11 (E): H 7.780 7.780 8.388 -0.608 RESID 12 (Y): N 125.590 125.590 117.342 8.248 RESID 12 (Y): C 179.280 179.280 176.462 2.818 RESID 12 (Y): CA 59.690 59.690 58.651 1.039 RESID 12 (Y): CB 37.530 37.530 39.687 -2.157 RESID 12 (Y): H 8.800 8.800 7.753 1.047 RESID 13 (L): N 118.240 118.240 119.414 -1.174 RESID 13 (L): HA 4.130 4.130 3.873 0.257 RESID 13 (L): C 177.790 177.790 178.833 -1.043 RESID 13 (L): CA 58.180 58.180 57.725 0.455 RESID 13 (L): CB 41.290 41.290 41.579 -0.289 RESID 13 (L): H 8.770 8.770 7.367 1.403 RESID 14 (K): N 118.870 118.870 116.824 2.046 RESID 14 (K): HA 3.980 3.980 4.198 -0.218 RESID 14 (K): C 177.090 177.090 177.848 -0.758 RESID 14 (K): CA 58.610 58.610 58.019 0.591 RESID 14 (K): CB 31.220 31.220 31.541 -0.321 RESID 14 (K): H 7.790 7.790 8.222 -0.432 RESID 15 (E): N 119.560 119.560 118.815 0.745 RESID 15 (E): HA 4.050 4.050 4.383 -0.333 RESID 15 (E): C 179.660 179.660 176.456 3.204 RESID 15 (E): CA 59.260 59.260 56.532 2.728 RESID 15 (E): CB 28.010 28.010 29.918 -1.908 RESID 15 (E): H 8.330 8.330 7.676 0.654 RESID 16 (M): N 116.760 116.760 117.586 -0.826 RESID 16 (M): HA 4.420 4.420 4.620 -0.200 RESID 16 (M): C 178.960 178.960 175.286 3.674 RESID 16 (M): CA 58.200 58.200 54.056 4.144 RESID 16 (M): CB 34.370 34.370 32.970 1.400 RESID 16 (M): H 7.940 7.940 7.593 0.347 RESID 17 (A): N 128.000 128.000 121.824 6.176 RESID 17 (A): HA 4.210 4.210 4.260 -0.050 RESID 17 (A): C 179.620 179.620 176.508 3.112 RESID 17 (A): CA 54.760 54.760 52.702 2.058 RESID 17 (A): CB 17.750 17.750 17.406 0.344 RESID 17 (A): H 8.820 8.820 8.024 0.796 RESID 18 (D): N 119.660 119.660 117.894 1.766 RESID 18 (D): HA 4.420 4.420 4.525 -0.105 RESID 18 (D): C 177.750 177.750 176.995 0.755 RESID 18 (D): CA 55.790 55.790 55.074 0.716 RESID 18 (D): CB 38.980 38.980 41.173 -2.193 RESID 18 (D): H 8.770 8.770 8.219 0.551 RESID 19 (E): N 117.150 117.150 120.864 -3.714 RESID 19 (E): HA 4.190 4.190 4.161 0.029 RESID 19 (E): C 177.540 177.540 177.134 0.406 RESID 19 (E): CA 57.750 57.750 58.179 -0.429 RESID 19 (E): CB 29.360 29.360 30.091 -0.731 RESID 19 (E): H 7.620 7.620 8.551 -0.931 RESID 20 (T): N 105.730 105.730 113.034 -7.304 RESID 20 (T): HA 4.120 4.120 4.360 -0.240 RESID 20 (T): C 174.800 174.800 174.358 0.442 RESID 20 (T): CA 62.200 62.200 62.059 0.141 RESID 20 (T): CB 70.870 70.870 68.741 2.129 RESID 20 (T): H 7.900 7.900 7.756 0.144 RESID 21 (N): N 116.950 116.950 123.571 -6.621 RESID 21 (N): HA 4.390 4.390 4.867 -0.477 RESID 21 (N): C 173.060 173.060 175.937 -2.877 RESID 21 (N): CA 54.210 54.210 53.804 0.406 RESID 21 (N): CB 36.870 36.870 38.803 -1.933 RESID 21 (N): H 8.460 8.460 8.537 -0.077 RESID 22 (I): N 121.830 121.830 119.408 2.422 RESID 22 (I): HA 4.140 4.140 4.156 -0.016 RESID 22 (I): C 174.780 174.780 176.317 -1.537 RESID 22 (I): CA 59.100 59.100 62.321 -3.221 RESID 22 (I): CB 37.060 37.060 38.317 -1.257 RESID 22 (I): H 7.680 7.680 8.209 -0.529 RESID 23 (K): N 124.750 124.750 118.212 6.538 RESID 23 (K): HA 4.140 4.140 4.501 -0.361 RESID 23 (K): C 178.550 178.550 174.662 3.888 RESID 23 (K): CA 55.940 55.940 55.398 0.542 RESID 23 (K): CB 31.670 31.670 35.788 -4.118 RESID 23 (K): H 8.510 8.510 7.467 1.043 RESID 24 (V): N 122.570 122.570 118.544 4.026 RESID 24 (V): C 176.350 176.350 175.170 1.180 RESID 24 (V): CA 66.090 66.090 63.876 2.214 RESID 24 (V): CB 30.640 30.640 32.947 -2.307 RESID 24 (V): H 8.800 8.800 8.279 0.521 RESID 25 (Q): N 117.730 117.730 120.142 -2.412 RESID 25 (Q): C 177.420 177.420 177.292 0.128 RESID 25 (Q): CA 58.500 58.500 58.565 -0.065 RESID 25 (Q): CB 26.800 26.800 28.345 -1.545 RESID 25 (Q): H 8.950 8.950 8.448 0.502 RESID 26 (D): N 120.360 120.360 118.130 2.230 RESID 26 (D): HA 4.610 4.610 4.540 0.070 RESID 26 (D): C 177.320 177.320 177.855 -0.535 RESID 26 (D): CA 55.980 55.980 56.303 -0.323 RESID 26 (D): CB 39.240 39.240 39.761 -0.521 RESID 26 (D): H 7.100 7.100 8.885 -1.785 RESID 27 (I): N 120.730 120.730 119.062 1.668 RESID 27 (I): C 177.470 177.470 177.503 -0.033 RESID 27 (I): CA 65.110 65.110 62.867 2.243 RESID 27 (I): CB 35.840 35.840 37.183 -1.343 RESID 27 (I): H 7.950 7.950 7.124 0.826 RESID 28 (R): N 118.340 118.340 119.366 -1.026 RESID 28 (R): C 178.150 178.150 178.807 -0.657 RESID 28 (R): CA 59.040 59.040 59.618 -0.578 RESID 28 (R): CB 28.910 28.910 29.931 -1.021 RESID 28 (R): H 8.640 8.640 7.574 1.066 RESID 29 (L): N 119.800 119.800 118.547 1.253 RESID 29 (L): HA 4.050 4.050 4.261 -0.211 RESID 29 (L): C 178.970 178.970 178.713 0.257 RESID 29 (L): CA 57.150 57.150 57.096 0.055 RESID 29 (L): CB 40.840 40.840 42.194 -1.354 RESID 29 (L): H 7.340 7.340 7.460 -0.120 RESID 30 (V): N 120.200 120.200 119.869 0.331 RESID 30 (V): HA 3.410 3.410 3.732 -0.322 RESID 30 (V): C 176.580 176.580 178.015 -1.435 RESID 30 (V): CA 66.490 66.490 66.198 0.292 RESID 30 (V): CB 30.390 30.390 31.253 -0.863 RESID 30 (V): H 7.930 7.930 7.353 0.577 RESID 31 (V): N 119.110 119.110 117.622 1.488 RESID 31 (V): HA 3.210 3.210 3.721 -0.511 RESID 31 (V): C 177.750 177.750 177.703 0.047 RESID 31 (V): CA 66.040 66.040 66.168 -0.128 RESID 31 (V): CB 29.870 29.870 30.932 -1.062 RESID 31 (V): H 8.520 8.520 7.729 0.791 RESID 32 (T): N 118.400 118.400 114.707 3.693 RESID 32 (T): C 175.680 175.680 176.490 -0.810 RESID 32 (T): CA 66.440 66.440 66.677 -0.237 RESID 32 (T): CB 67.470 67.470 68.816 -1.345 RESID 32 (T): H 8.220 8.220 7.211 1.009 RESID 33 (S): N 118.470 118.470 118.936 -0.466 RESID 33 (S): HA 4.330 4.330 4.138 0.192 RESID 33 (S): C 175.560 175.560 176.660 -1.100 RESID 33 (S): CA 60.860 60.860 61.943 -1.083 RESID 33 (S): CB 62.720 62.720 62.648 0.072 RESID 33 (S): H 7.820 7.820 7.736 0.084 RESID 34 (L): N 120.790 120.790 120.520 0.270 RESID 34 (L): C 180.120 180.120 178.926 1.194 RESID 34 (L): CA 58.680 58.680 57.064 1.616 RESID 34 (L): CB 41.870 41.870 41.449 0.421 RESID 34 (L): H 8.940 8.940 7.454 1.486 RESID 35 (Q): N 117.680 117.680 117.998 -0.318 RESID 35 (Q): HA 3.800 3.800 4.106 -0.306 RESID 35 (Q): C 176.160 176.160 178.350 -2.190 RESID 35 (Q): CA 58.910 58.910 57.831 1.079 RESID 35 (Q): CB 29.040 29.040 28.303 0.737 RESID 35 (Q): H 7.670 7.670 7.667 0.003 RESID 36 (K): N 124.070 124.070 120.353 3.717 RESID 36 (K): HA 4.000 4.000 3.969 0.031 RESID 36 (K): C 178.720 178.720 178.885 -0.165 RESID 36 (K): CA 59.100 59.100 59.840 -0.740 RESID 36 (K): CB 31.480 31.480 32.043 -0.563 RESID 36 (K): H 8.100 8.100 7.528 0.572 RESID 37 (V): N 120.470 120.470 118.624 1.846 RESID 37 (V): HA 3.420 3.420 3.625 -0.205 RESID 37 (V): C 176.250 176.250 177.731 -1.481 RESID 37 (V): CA 65.610 65.610 66.096 -0.486 RESID 37 (V): H 8.560 8.560 7.390 1.170 RESID 38 (L): N 119.990 119.990 119.035 0.955 RESID 38 (L): C 176.920 176.920 178.951 -2.031 RESID 38 (L): CA 57.720 57.720 57.896 -0.176 RESID 38 (L): CB 41.040 41.040 40.459 0.581 RESID 38 (L): H 7.120 7.120 7.215 -0.095 RESID 39 (A): N 117.870 117.870 121.427 -3.557 RESID 39 (A): HA 3.780 3.780 3.919 -0.139 RESID 39 (A): C 177.770 177.770 179.288 -1.518 RESID 39 (A): CA 53.910 53.910 55.257 -1.347 RESID 39 (A): CB 17.370 17.370 18.020 -0.650 RESID 39 (A): H 7.540 7.540 8.204 -0.664 RESID 40 (K): N 117.340 117.340 118.267 -0.927 RESID 40 (K): HA 3.220 3.220 3.986 -0.766 RESID 40 (K): C 179.390 179.390 178.894 0.496 RESID 40 (K): CA 58.170 58.170 59.329 -1.159 RESID 40 (K): CB 29.750 29.750 32.559 -2.809 RESID 40 (K): H 7.760 7.760 7.870 -0.110 RESID 41 (E): N 119.510 119.510 120.404 -0.894 RESID 41 (E): HA 3.900 3.900 4.152 -0.252 RESID 41 (E): C 179.390 179.390 179.116 0.274 RESID 41 (E): CA 57.850 57.850 58.720 -0.870 RESID 41 (E): CB 28.720 28.720 29.321 -0.601 RESID 41 (E): H 8.810 8.810 7.721 1.089 RESID 42 (L): N 120.430 120.430 119.722 0.708 RESID 42 (L): HA 3.670 3.670 3.964 -0.294 RESID 42 (L): C 176.370 176.370 179.386 -3.016 RESID 42 (L): CA 57.650 57.650 57.954 -0.304 RESID 42 (L): CB 41.040 41.040 41.795 -0.755 RESID 42 (L): H 8.200 8.200 7.949 0.251 RESID 43 (A): N 117.000 117.000 120.756 -3.756 RESID 43 (A): HA 4.030 4.030 4.052 -0.022 RESID 43 (A): C 177.510 177.510 179.668 -2.158 RESID 43 (A): CA 53.130 53.130 54.804 -1.674 RESID 43 (A): CB 19.230 19.230 18.647 0.583 RESID 43 (A): H 7.850 7.850 7.770 0.080 RESID 44 (T): N 107.520 107.520 107.240 0.280 RESID 44 (T): HA 4.370 4.370 4.157 0.213 RESID 44 (T): C 174.160 174.160 174.722 -0.562 RESID 44 (T): CA 61.030 61.030 62.730 -1.700 RESID 44 (T): CB 69.200 69.200 69.119 0.081 RESID 44 (T): H 7.570 7.570 7.705 -0.135 RESID 45 (T): N 120.020 120.020 114.747 5.273 RESID 45 (T): HA 4.170 4.170 4.127 0.043 RESID 45 (T): C 175.160 175.160 173.898 1.262 RESID 45 (T): CA 63.160 63.160 63.666 -0.506 RESID 45 (T): CB 68.750 68.750 67.709 1.041 RESID 45 (T): H 8.690 8.690 7.419 1.271 RESID 46 (G): N 108.110 108.110 108.700 -0.590 RESID 46 (G): C 171.890 171.890 172.397 -0.507 RESID 46 (G): CA 44.600 44.600 44.651 -0.051 RESID 46 (G): H 8.300 8.300 8.201 0.099 RESID 47 (E): N 115.320 115.320 120.527 -5.207 RESID 47 (E): HA 5.330 5.330 5.196 0.134 RESID 47 (E): C 173.280 173.280 175.122 -1.842 RESID 47 (E): CA 54.060 54.060 55.727 -1.667 RESID 47 (E): CB 32.280 32.280 33.227 -0.947 RESID 47 (E): H 7.210 7.210 8.264 -1.054 RESID 48 (V): N 118.460 118.460 125.952 -7.492 RESID 48 (V): HA 4.450 4.450 4.443 0.007 RESID 48 (V): C 171.500 171.500 174.816 -3.316 RESID 48 (V): CA 60.080 60.080 61.031 -0.951 RESID 48 (V): CB 32.510 32.510 33.568 -1.058 RESID 48 (V): H 8.810 8.810 9.291 -0.481 RESID 49 (R): N 129.960 129.960 126.918 3.042 RESID 49 (R): HA 4.700 4.700 4.613 0.087 RESID 49 (R): C 173.520 173.520 175.462 -1.942 RESID 49 (R): CA 54.960 54.960 55.222 -0.262 RESID 49 (R): CB 29.170 29.170 30.330 -1.160 RESID 49 (R): H 9.510 9.510 8.619 0.891 RESID 50 (L): N 129.550 129.550 125.829 3.721 RESID 50 (L): HA 4.440 4.440 4.555 -0.115 RESID 50 (L): C 171.890 171.890 176.794 -4.904 RESID 50 (L): CA 51.100 51.100 54.401 -3.301 RESID 50 (L): CB 41.740 41.740 43.130 -1.391 RESID 50 (L): H 8.960 8.960 8.327 0.633 RESID 51 (F): N 122.720 122.720 123.966 -1.246 RESID 51 (F): HA 3.750 3.750 4.428 -0.678 RESID 51 (F): C 173.520 173.520 176.236 -2.716 RESID 51 (F): CA 59.750 59.750 59.134 0.616 RESID 51 (F): CB 36.610 36.610 39.194 -2.584 RESID 51 (F): H 7.960 7.960 8.370 -0.410 RESID 52 (D): N 122.670 122.670 123.579 -0.909 RESID 52 (D): HA 5.070 5.070 4.013 1.057 RESID 52 (D): C 175.160 175.160 174.924 0.236 RESID 52 (D): CA 53.380 53.380 55.844 -2.464 RESID 52 (D): CB 39.950 39.950 39.530 0.420 RESID 52 (D): H 8.690 8.690 8.486 0.204 RESID 53 (I): N 121.190 121.190 116.783 4.407 RESID 53 (I): HA 3.980 3.980 3.991 -0.011 RESID 53 (I): C 174.950 174.950 176.018 -1.068 RESID 53 (I): CA 63.530 63.530 62.526 1.004 RESID 53 (I): CB 37.000 37.000 38.782 -1.782 RESID 53 (I): H 8.710 8.710 7.705 1.005 RESID 54 (G): N 101.400 101.400 104.915 -3.515 RESID 54 (G): C 169.840 169.840 171.719 -1.879 RESID 54 (G): CA 43.740 43.740 44.570 -0.830 RESID 54 (G): H 6.690 6.690 7.766 -1.076 RESID 55 (K): N 119.440 119.440 119.582 -0.142 RESID 55 (K): HA 4.930 4.930 5.439 -0.509 RESID 55 (K): C 174.340 174.340 174.749 -0.409 RESID 55 (K): CA 54.190 54.190 54.449 -0.259 RESID 55 (K): CB 33.660 33.660 36.173 -2.513 RESID 55 (K): H 8.110 8.110 7.808 0.302 RESID 56 (F): N 128.540 128.540 121.521 7.019 RESID 56 (F): HA 5.170 5.170 4.927 0.243 RESID 56 (F): C 174.040 174.040 174.594 -0.554 RESID 56 (F): CA 56.140 56.140 57.448 -1.308 RESID 56 (F): CB 41.100 41.100 40.527 0.573 RESID 56 (F): H 9.420 9.420 9.215 0.205 RESID 57 (K): N 120.820 120.820 121.039 -0.219 RESID 57 (K): HA 5.030 5.030 5.239 -0.209 RESID 57 (K): C 173.280 173.280 174.250 -0.970 RESID 57 (K): CA 54.190 54.190 54.925 -0.735 RESID 57 (K): CB 36.420 36.420 36.754 -0.334 RESID 57 (K): H 9.060 9.060 8.807 0.253 RESID 58 (L): N 125.690 125.690 119.233 6.457 RESID 58 (L): HA 4.950 4.950 5.115 -0.165 RESID 58 (L): C 175.180 175.180 176.879 -1.699 RESID 58 (L): CA 52.890 52.890 53.839 -0.949 RESID 58 (L): CB 42.320 42.320 44.214 -1.894 RESID 58 (L): H 8.420 8.420 8.314 0.106 RESID 59 (V): N 125.770 125.770 122.551 3.219 RESID 59 (V): HA 4.540 4.540 4.373 0.167 RESID 59 (V): C 174.690 174.690 174.789 -0.099 RESID 59 (V): CA 59.780 59.780 61.399 -1.619 RESID 59 (V): CB 32.950 32.950 34.197 -1.247 RESID 59 (V): H 9.260 9.260 9.076 0.184 RESID 60 (T): N 119.180 119.180 119.268 -0.088 RESID 60 (T): C 174.250 174.250 173.734 0.516 RESID 60 (T): CA 60.740 60.740 60.687 0.053 RESID 60 (T): CB 65.260 65.260 70.621 -5.362 RESID 60 (T): H 8.480 8.480 8.436 0.044 RESID 61 (T): N 117.840 117.840 119.043 -1.203 RESID 61 (T): C 173.550 173.550 174.540 -0.990 RESID 61 (T): CA 59.290 59.290 61.018 -1.728 RESID 61 (T): H 8.610 8.610 8.778 -0.168 RESID 62 (K): N 122.610 122.610 124.436 -1.826 RESID 62 (K): HA 4.480 4.480 4.507 -0.027 RESID 62 (K): CA 53.750 53.750 55.056 -1.306 RESID 62 (K): H 8.380 8.380 8.477 -0.097 RESID 63 (P): C 176.780 176.780 176.071 0.709 RESID 64 (R): N 116.830 116.830 118.857 -2.027 RESID 64 (R): C 177.070 177.070 174.876 2.194 RESID 64 (R): CA 57.230 57.230 55.055 2.175 RESID 64 (R): H 8.130 8.130 8.996 -0.866 RESID 65 (T): N 127.240 127.240 115.441 11.799 RESID 65 (T): C 173.780 173.780 173.262 0.518 RESID 65 (T): CA 60.680 60.680 60.905 -0.225 RESID 65 (T): H 7.370 7.370 8.322 -0.952 RESID 66 (G): N 112.840 112.840 112.319 0.521 RESID 66 (G): C 171.630 171.630 171.931 -0.301 RESID 66 (G): CA 43.610 43.610 44.607 -0.997 RESID 66 (G): H 8.760 8.760 8.254 0.506 RESID 67 (I): N 119.560 119.560 116.674 2.886 RESID 67 (I): C 175.110 175.110 174.449 0.661 RESID 67 (I): CA 58.220 58.220 58.708 -0.487 RESID 67 (I): H 8.310 8.310 8.205 0.105 RESID 68 (N): N 127.190 127.190 122.432 4.758 RESID 68 (N): CA 49.840 49.840 50.567 -0.727 RESID 68 (N): H 8.750 8.750 8.270 0.480 RESID 70 (K): N 128.540 128.540 117.998 10.542 RESID 70 (K): HA 4.530 4.530 4.396 0.134 RESID 70 (K): CA 57.270 57.270 56.998 0.272 RESID 70 (K): H 8.870 8.870 8.500 0.370 RESID 71 (T): C 174.770 174.770 173.258 1.512 RESID 71 (T): CA 60.650 60.650 60.170 0.480 RESID 72 (K): N 116.540 116.540 123.581 -7.041 RESID 72 (K): C 174.500 174.500 175.577 -1.077 RESID 72 (K): CA 56.710 56.710 56.811 -0.101 RESID 72 (K): H 8.450 8.450 8.614 -0.164 RESID 73 (Q): N 117.620 117.620 122.668 -5.048 RESID 73 (Q): HA 4.200 4.200 4.532 -0.332 RESID 73 (Q): C 174.700 174.700 174.299 0.401 RESID 73 (Q): CA 54.250 54.250 54.580 -0.329 RESID 73 (Q): H 7.600 7.600 7.867 -0.267 RESID 74 (K): N 122.530 122.530 123.105 -0.575 RESID 74 (K): C 175.840 175.840 175.883 -0.043 RESID 74 (K): CA 55.900 55.900 55.690 0.210 RESID 74 (K): H 8.500 8.500 8.480 0.020 RESID 75 (I): N 121.120 121.120 125.341 -4.221 RESID 75 (I): HA 4.440 4.440 4.347 0.093 RESID 75 (I): C 174.000 174.000 175.117 -1.117 RESID 75 (I): CA 58.750 58.750 59.152 -0.402 RESID 75 (I): H 8.480 8.480 9.000 -0.520 RESID 76 (Q): N 123.280 123.280 125.378 -2.098 RESID 76 (Q): C 174.000 174.000 175.186 -1.186 RESID 76 (Q): CA 54.220 54.220 53.958 0.262 RESID 76 (Q): H 8.510 8.510 8.656 -0.146 RESID 77 (I): N 115.590 115.590 126.410 -10.820 RESID 77 (I): CA 60.710 60.710 58.690 2.020 RESID 77 (I): H 8.420 8.420 8.628 -0.208 RESID 78 (P): C 176.070 176.070 176.137 -0.067 RESID 79 (A): N 123.150 123.150 121.315 1.835 RESID 79 (A): HA 3.990 3.990 4.336 -0.346 RESID 79 (A): C 176.740 176.740 177.882 -1.142 RESID 79 (A): CA 51.670 51.670 51.994 -0.324 RESID 79 (A): CB 18.710 18.710 19.827 -1.117 RESID 79 (A): H 8.490 8.490 8.122 0.368 RESID 80 (G): N 109.540 109.540 110.018 -0.478 RESID 80 (G): C 172.350 172.350 172.318 0.032 RESID 80 (G): CA 43.650 43.650 44.523 -0.873 RESID 80 (G): H 7.960 7.960 8.281 -0.321 RESID 81 (K): N 120.310 120.310 120.802 -0.492 RESID 81 (K): C 174.920 174.920 175.284 -0.364 RESID 81 (K): CA 54.330 54.330 54.496 -0.166 RESID 81 (K): H 8.330 8.330 8.147 0.183 RESID 82 (K): N 121.710 121.710 120.886 0.824 RESID 82 (K): HA 4.670 4.670 4.693 -0.023 RESID 82 (K): C 173.360 173.360 174.702 -1.342 RESID 82 (K): CA 53.910 53.910 55.040 -1.130 RESID 82 (K): CB 35.200 35.200 35.714 -0.514 RESID 82 (K): H 8.970 8.970 9.146 -0.176 RESID 83 (I): N 123.310 123.310 123.268 0.042 RESID 83 (I): HA 4.700 4.700 4.677 0.023 RESID 83 (I): C 173.820 173.820 175.975 -2.155 RESID 83 (I): CA 60.200 60.200 61.136 -0.936 RESID 83 (I): CB 37.960 37.960 38.928 -0.968 RESID 83 (I): H 8.470 8.470 8.585 -0.115 RESID 84 (K): N 127.190 127.190 127.939 -0.749 RESID 84 (K): HA 4.700 4.700 4.630 0.070 RESID 84 (K): C 173.770 173.770 174.118 -0.348 RESID 84 (K): CA 53.260 53.260 54.950 -1.690 RESID 84 (K): CB 35.070 35.070 36.442 -1.372 RESID 84 (K): H 9.160 9.160 8.934 0.226 RESID 85 (L): N 125.120 125.120 126.166 -1.046 RESID 85 (L): HA 4.690 4.690 4.936 -0.246 RESID 85 (L): C 175.520 175.520 176.376 -0.856 RESID 85 (L): CA 52.080 52.080 53.558 -1.478 RESID 85 (L): CB 43.670 43.670 43.634 0.036 RESID 85 (L): H 8.620 8.620 8.438 0.182 RESID 86 (T): N 124.610 124.610 118.033 6.577 RESID 86 (T): HA 4.550 4.550 4.505 0.045 RESID 86 (T): C 174.770 174.770 173.104 1.666 RESID 86 (T): CA 60.440 60.440 60.688 -0.248 RESID 86 (T): CB 68.040 68.040 71.083 -3.043 RESID 86 (T): H 8.770 8.770 8.368 0.402 RESID 87 (V): C 174.810 174.810 175.683 -0.873 RESID 87 (V): CA 63.170 63.170 60.853 2.317 RESID 88 (S): N 122.640 122.640 121.385 1.255 RESID 88 (S): HA 4.470 4.470 4.550 -0.080 RESID 88 (S): CA 56.790 56.790 57.330 -0.540 RESID 88 (S): H 8.330 8.330 8.617 -0.287 RESID 89 (K): C 176.560 176.560 178.541 -1.981 RESID 90 (I): N 117.640 117.640 118.316 -0.676 RESID 90 (I): HA 3.700 3.700 3.942 -0.242 RESID 90 (I): C 178.250 178.250 177.036 1.214 RESID 90 (I): CA 63.200 63.200 62.513 0.687 RESID 90 (I): CB 36.230 36.230 37.973 -1.743 RESID 90 (I): H 7.930 7.930 8.097 -0.167 RESID 91 (L): N 121.350 121.350 117.929 3.421 RESID 91 (L): HA 4.210 4.210 4.608 -0.398 RESID 91 (L): C 177.410 177.410 176.080 1.330 RESID 91 (L): CA 56.750 56.750 55.041 1.709 RESID 91 (L): CB 39.561 39.561 43.959 -4.398 RESID 91 (L): H 7.380 7.380 7.873 -0.493 RESID 92 (T): N 113.940 113.940 113.908 0.032 RESID 92 (T): HA 3.670 3.670 4.724 -1.054 RESID 92 (T): C 176.170 176.170 173.417 2.753 RESID 92 (T): CA 66.150 66.150 62.248 3.902 RESID 92 (T): CB 66.950 66.950 69.135 -2.185 RESID 92 (T): H 7.780 7.780 7.807 -0.027 RESID 93 (D): N 121.580 121.580 122.223 -0.643 RESID 93 (D): HA 4.360 4.360 4.716 -0.356 RESID 93 (D): C 178.020 178.020 175.332 2.688 RESID 93 (D): CA 56.140 56.140 53.600 2.540 RESID 93 (D): CB 38.730 38.730 41.890 -3.160 RESID 93 (D): H 8.790 8.790 7.798 0.992 RESID 94 (A): N 124.610 124.610 125.017 -0.407 RESID 94 (A): HA 4.130 4.130 3.953 0.177 RESID 94 (A): C 180.080 180.080 175.836 4.244 RESID 94 (A): CA 54.120 54.120 53.200 0.920 RESID 94 (A): CB 17.110 17.110 17.911 -0.801 RESID 94 (A): H 8.050 8.050 7.983 0.067 RESID 95 (V): N 119.040 119.040 116.287 2.753 RESID 95 (V): HA 3.650 3.650 4.422 -0.772 RESID 95 (V): C 177.260 177.260 175.350 1.910 RESID 95 (V): CA 65.350 65.350 61.279 4.071 RESID 95 (V): CB 30.640 30.640 34.086 -3.446 RESID 95 (V): H 8.110 8.110 7.532 0.578 RESID 96 (D): N 119.550 119.550 123.342 -3.792 RESID 96 (D): HA 4.460 4.460 4.340 0.120 RESID 96 (D): C 176.710 176.710 176.090 0.620 RESID 96 (D): CA 55.790 55.790 57.097 -1.307 RESID 96 (D): CB 40.140 40.140 40.063 0.077 RESID 96 (D): H 7.970 7.970 8.815 -0.845 RESID 97 (S): N 112.600 112.600 116.262 -3.662 RESID 97 (S): HA 4.420 4.420 4.368 0.052 RESID 97 (S): CA 58.290 58.290 59.632 -1.342 RESID 97 (S): CB 62.720 62.720 64.915 -2.195 RESID 97 (S): H 7.870 7.870 8.472 -0.602 RESID 98 (H): N 122.580 122.580 122.887 -0.307 RESID 98 (H): HA 4.090 4.090 4.769 -0.679 RESID 98 (H): C 173.400 173.400 172.555 0.845 RESID 98 (H): CA 57.400 57.400 55.252 2.148 RESID 98 (H): CB 29.810 29.810 30.081 -0.272 RESID 98 (H): H 7.340 7.340 7.629 -0.289 N HA C CA CB H RESID 3 (K): -2.303 ----- -0.011 -0.623 ----- -0.226 RESID 4 (I): -2.603 -0.066 -0.962 0.777 ----- -0.242 RESID 5 (K): -1.146 ----- -1.865 -1.018 ----- -0.231 RESID 6 (S): -2.641 ----- 0.073 -2.231 ----- -0.339 RESID 7 (L): 3.380 ----- 2.464 0.548 -1.725 0.742 RESID 8 (S): 8.886 -0.157 -1.623 -1.242 0.426 0.478 RESID 9 (A): -0.539 -0.157 -0.254 1.423 ----- 0.260 RESID 10 (A): -4.399 ----- 0.520 -0.353 -1.231 0.059 RESID 11 (E): 0.860 -0.061 0.182 -0.342 -0.085 -0.608 RESID 12 (Y): 8.248 ----- 2.818 1.039 -2.157 1.047 RESID 13 (L): -1.174 0.257 -1.043 0.455 -0.289 1.403 RESID 14 (K): 2.046 -0.218 -0.758 0.591 -0.321 -0.432 RESID 15 (E): 0.745 -0.333 3.204 2.728 -1.908 0.654 RESID 16 (M): -0.826 -0.200 3.674 4.144 1.400 0.347 RESID 17 (A): 6.176 -0.050 3.112 2.058 0.344 0.796 RESID 18 (D): 1.766 -0.105 0.755 0.716 -2.193 0.551 RESID 19 (E): -3.714 0.029 0.406 -0.429 -0.731 -0.931 RESID 20 (T): -7.304 -0.240 0.442 0.141 2.129 0.144 RESID 21 (N): -6.621 -0.477 -2.877 0.406 -1.933 -0.077 RESID 22 (I): 2.422 -0.016 -1.537 -3.221 -1.257 -0.529 RESID 23 (K): 6.538 -0.361 3.888 0.542 -4.118 1.043 RESID 24 (V): 4.026 ----- 1.180 2.214 -2.307 0.521 RESID 25 (Q): -2.412 ----- 0.128 -0.065 -1.545 0.502 RESID 26 (D): 2.230 0.070 -0.535 -0.323 -0.521 -1.785 RESID 27 (I): 1.668 ----- -0.033 2.243 -1.343 0.826 RESID 28 (R): -1.026 ----- -0.657 -0.578 -1.021 1.066 RESID 29 (L): 1.253 -0.211 0.257 0.055 -1.354 -0.120 RESID 30 (V): 0.331 -0.322 -1.435 0.292 -0.863 0.577 RESID 31 (V): 1.488 -0.511 0.047 -0.128 -1.062 0.791 RESID 32 (T): 3.693 ----- -0.810 -0.237 -1.345 1.009 RESID 33 (S): -0.466 0.192 -1.100 -1.083 0.072 0.084 RESID 34 (L): 0.270 ----- 1.194 1.616 0.421 1.486 RESID 35 (Q): -0.318 -0.306 -2.190 1.079 0.737 0.003 RESID 36 (K): 3.717 0.031 -0.165 -0.740 -0.563 0.572 RESID 37 (V): 1.846 -0.205 -1.481 -0.486 ----- 1.170 RESID 38 (L): 0.955 ----- -2.031 -0.176 0.581 -0.095 RESID 39 (A): -3.557 -0.139 -1.518 -1.347 -0.650 -0.664 RESID 40 (K): -0.927 -0.766 0.496 -1.159 -2.809 -0.110 RESID 41 (E): -0.894 -0.252 0.274 -0.870 -0.601 1.089 RESID 42 (L): 0.708 -0.294 -3.016 -0.304 -0.755 0.251 RESID 43 (A): -3.756 -0.022 -2.158 -1.674 0.583 0.080 RESID 44 (T): 0.280 0.213 -0.562 -1.700 0.081 -0.135 RESID 45 (T): 5.273 0.043 1.262 -0.506 1.041 1.271 RESID 46 (G): -0.590 ----- -0.507 -0.051 ----- 0.099 RESID 47 (E): -5.207 0.134 -1.842 -1.667 -0.947 -1.054 RESID 48 (V): -7.492 0.007 -3.316 -0.951 -1.058 -0.481 RESID 49 (R): 3.042 0.087 -1.942 -0.262 -1.160 0.891 RESID 50 (L): 3.721 -0.115 -4.904 -3.301 -1.391 0.633 RESID 51 (F): -1.246 -0.678 -2.716 0.616 -2.584 -0.410 RESID 52 (D): -0.909 1.057 0.236 -2.464 0.420 0.204 RESID 53 (I): 4.407 -0.011 -1.068 1.004 -1.782 1.005 RESID 54 (G): -3.515 ----- -1.879 -0.830 ----- -1.076 RESID 55 (K): -0.142 -0.509 -0.409 -0.259 -2.513 0.302 RESID 56 (F): 7.019 0.243 -0.554 -1.308 0.573 0.205 RESID 57 (K): -0.219 -0.209 -0.970 -0.735 -0.334 0.253 RESID 58 (L): 6.457 -0.165 -1.699 -0.949 -1.894 0.106 RESID 59 (V): 3.219 0.167 -0.099 -1.619 -1.247 0.184 RESID 60 (T): -0.088 ----- 0.516 0.053 -5.362 0.044 RESID 61 (T): -1.203 ----- -0.990 -1.728 ----- -0.168 RESID 62 (K): -1.826 -0.027 ----- -1.306 ----- -0.097 RESID 63 (P): ----- ----- 0.709 ----- ----- ----- RESID 64 (R): -2.027 ----- 2.194 2.175 ----- -0.866 RESID 65 (T): 11.799 ----- 0.518 -0.225 ----- -0.952 RESID 66 (G): 0.521 ----- -0.301 -0.997 ----- 0.506 RESID 67 (I): 2.886 ----- 0.661 -0.487 ----- 0.105 RESID 68 (N): 4.758 ----- ----- -0.727 ----- 0.480 RESID 70 (K): 10.542 0.134 ----- 0.272 ----- 0.370 RESID 71 (T): ----- ----- 1.512 0.480 ----- ----- RESID 72 (K): -7.041 ----- -1.077 -0.101 ----- -0.164 RESID 73 (Q): -5.048 -0.332 0.401 -0.329 ----- -0.267 RESID 74 (K): -0.575 ----- -0.043 0.210 ----- 0.020 RESID 75 (I): -4.221 0.093 -1.117 -0.402 ----- -0.520 RESID 76 (Q): -2.098 ----- -1.186 0.262 ----- -0.146 RESID 77 (I): -10.820 ----- ----- 2.020 ----- -0.208 RESID 78 (P): ----- ----- -0.067 ----- ----- ----- RESID 79 (A): 1.835 -0.346 -1.142 -0.324 -1.117 0.368 RESID 80 (G): -0.478 ----- 0.032 -0.873 ----- -0.321 RESID 81 (K): -0.492 ----- -0.364 -0.166 ----- 0.183 RESID 82 (K): 0.824 -0.023 -1.342 -1.130 -0.514 -0.176 RESID 83 (I): 0.042 0.023 -2.155 -0.936 -0.968 -0.115 RESID 84 (K): -0.749 0.070 -0.348 -1.690 -1.372 0.226 RESID 85 (L): -1.046 -0.246 -0.856 -1.478 0.036 0.182 RESID 86 (T): 6.577 0.045 1.666 -0.248 -3.043 0.402 RESID 87 (V): ----- ----- -0.873 2.317 ----- ----- RESID 88 (S): 1.255 -0.080 ----- -0.540 ----- -0.287 RESID 89 (K): ----- ----- -1.981 ----- ----- ----- RESID 90 (I): -0.676 -0.242 1.214 0.687 -1.743 -0.167 RESID 91 (L): 3.421 -0.398 1.330 1.709 -4.398 -0.493 RESID 92 (T): 0.032 -1.054 2.753 3.902 -2.185 -0.027 RESID 93 (D): -0.643 -0.356 2.688 2.540 -3.160 0.992 RESID 94 (A): -0.407 0.177 4.244 0.920 -0.801 0.067 RESID 95 (V): 2.753 -0.772 1.910 4.071 -3.446 0.578 RESID 96 (D): -3.792 0.120 0.620 -1.307 0.077 -0.845 RESID 97 (S): -3.662 0.052 ----- -1.342 -2.195 -0.602 RESID 98 (H): -0.307 -0.679 0.845 2.148 -0.272 -0.289 DATA CS_STAT_INFO N RMS: 3.890 ppm Count: 91 Average Difference: -0.338 +/- 3.897 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 66 Average Difference: 0.111 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.666 ppm Count: 90 Average Difference: 0.159 +/- 1.668 ppm DATA CS_STAT_INFO CA RMS: 1.424 ppm Count: 93 Average Difference: 0.031 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 1.754 ppm Count: 65 Average Difference: 1.096 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 91 Average Difference: -0.119 +/- 0.609 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 124.810 0.880 RESID 2 (A): C 176.530 176.530 176.366 0.164 RESID 2 (A): CA 51.730 51.730 51.542 0.188 RESID 2 (A): H 8.250 8.250 8.514 -0.264 RESID 3 (K): N 121.040 121.040 121.577 -0.537 RESID 3 (K): C 175.520 175.520 175.232 0.288 RESID 3 (K): CA 55.230 55.230 56.017 -0.787 RESID 3 (K): H 8.210 8.210 8.377 -0.167 RESID 4 (I): N 122.490 122.490 124.232 -1.742 RESID 4 (I): HA 4.180 4.180 4.223 -0.043 RESID 4 (I): C 174.950 174.950 175.818 -0.868 RESID 4 (I): CA 59.870 59.870 60.827 -0.957 RESID 4 (I): H 8.170 8.170 8.505 -0.335 RESID 5 (K): N 126.600 126.600 128.094 -1.494 RESID 5 (K): C 174.330 174.330 176.259 -1.929 RESID 5 (K): CA 55.060 55.060 55.975 -0.915 RESID 5 (K): H 8.320 8.320 8.441 -0.121 RESID 6 (S): N 118.400 118.400 120.477 -2.077 RESID 6 (S): C 174.220 174.220 173.956 0.264 RESID 6 (S): CA 56.300 56.300 58.284 -1.984 RESID 6 (S): H 8.200 8.200 8.475 -0.275 RESID 7 (L): N 125.400 125.400 121.012 4.388 RESID 7 (L): C 177.730 177.730 175.001 2.729 RESID 7 (L): CA 54.950 54.950 55.169 -0.219 RESID 7 (L): CB 42.000 42.000 42.816 -0.816 RESID 7 (L): H 9.050 9.050 8.256 0.794 RESID 8 (S): N 124.870 124.870 114.803 10.067 RESID 8 (S): HA 4.510 4.510 4.546 -0.036 RESID 8 (S): C 173.810 173.810 175.306 -1.496 RESID 8 (S): CA 56.740 56.740 58.059 -1.319 RESID 8 (S): CB 64.390 64.390 63.569 0.821 RESID 8 (S): H 9.140 9.140 8.121 1.019 RESID 9 (A): N 124.340 124.340 124.929 -0.589 RESID 9 (A): HA 4.400 4.400 4.228 0.172 RESID 9 (A): C 178.940 178.940 179.418 -0.478 RESID 9 (A): CA 54.940 54.940 54.553 0.387 RESID 9 (A): H 8.710 8.710 8.457 0.253 RESID 10 (A): N 117.990 117.990 121.156 -3.166 RESID 10 (A): C 180.600 180.600 179.880 0.720 RESID 10 (A): CA 54.380 54.380 54.788 -0.409 RESID 10 (A): CB 17.240 17.240 18.380 -1.140 RESID 10 (A): H 8.380 8.380 8.284 0.096 RESID 11 (E): N 118.900 118.900 117.748 1.152 RESID 11 (E): HA 4.040 4.040 4.072 -0.032 RESID 11 (E): C 177.770 177.770 178.231 -0.461 RESID 11 (E): CA 58.210 58.210 59.001 -0.791 RESID 11 (E): CB 29.310 29.310 29.545 -0.235 RESID 11 (E): H 7.780 7.780 7.846 -0.066 RESID 12 (Y): N 125.590 125.590 119.519 6.071 RESID 12 (Y): C 179.280 179.280 177.540 1.740 RESID 12 (Y): CA 59.690 59.690 61.375 -1.685 RESID 12 (Y): CB 37.530 37.530 38.266 -0.736 RESID 12 (Y): H 8.800 8.800 7.520 1.280 RESID 13 (L): N 118.240 118.240 116.856 1.384 RESID 13 (L): HA 4.130 4.130 3.836 0.294 RESID 13 (L): C 177.790 177.790 178.533 -0.743 RESID 13 (L): CA 58.180 58.180 56.837 1.343 RESID 13 (L): CB 41.290 41.290 41.661 -0.371 RESID 13 (L): H 8.770 8.770 7.508 1.262 RESID 14 (K): N 118.870 118.870 117.719 1.151 RESID 14 (K): HA 3.980 3.980 4.047 -0.067 RESID 14 (K): C 177.090 177.090 178.125 -1.035 RESID 14 (K): CA 58.610 58.610 58.839 -0.229 RESID 14 (K): CB 31.220 31.220 32.422 -1.202 RESID 14 (K): H 7.790 7.790 7.797 -0.007 RESID 15 (E): N 119.560 119.560 118.825 0.735 RESID 15 (E): HA 4.050 4.050 4.323 -0.273 RESID 15 (E): C 179.660 179.660 178.235 1.425 RESID 15 (E): CA 59.260 59.260 57.820 1.440 RESID 15 (E): CB 28.010 28.010 30.299 -2.289 RESID 15 (E): H 8.330 8.330 7.535 0.795 RESID 16 (M): N 116.760 116.760 119.653 -2.893 RESID 16 (M): HA 4.420 4.420 4.589 -0.169 RESID 16 (M): C 178.960 178.960 176.259 2.701 RESID 16 (M): CA 58.200 58.200 53.257 4.944 RESID 16 (M): CB 34.370 34.370 30.567 3.803 RESID 16 (M): H 7.940 7.940 7.936 0.004 RESID 17 (A): N 128.000 128.000 123.393 4.607 RESID 17 (A): HA 4.210 4.210 3.976 0.234 RESID 17 (A): C 179.620 179.620 179.012 0.608 RESID 17 (A): CA 54.760 54.760 55.065 -0.305 RESID 17 (A): CB 17.750 17.750 18.405 -0.655 RESID 17 (A): H 8.820 8.820 7.236 1.584 RESID 18 (D): N 119.660 119.660 117.078 2.582 RESID 18 (D): HA 4.420 4.420 4.418 0.002 RESID 18 (D): C 177.750 177.750 177.557 0.193 RESID 18 (D): CA 55.790 55.790 56.054 -0.264 RESID 18 (D): CB 38.980 38.980 40.983 -2.003 RESID 18 (D): H 8.770 8.770 8.366 0.404 RESID 19 (E): N 117.150 117.150 116.960 0.190 RESID 19 (E): HA 4.190 4.190 4.410 -0.220 RESID 19 (E): C 177.540 177.540 176.337 1.203 RESID 19 (E): CA 57.750 57.750 56.912 0.838 RESID 19 (E): CB 29.360 29.360 31.561 -2.201 RESID 19 (E): H 7.620 7.620 7.782 -0.162 RESID 20 (T): N 105.730 105.730 112.872 -7.142 RESID 20 (T): HA 4.120 4.120 4.877 -0.757 RESID 20 (T): C 174.800 174.800 173.556 1.244 RESID 20 (T): CA 62.200 62.200 60.870 1.330 RESID 20 (T): CB 70.870 70.870 69.174 1.696 RESID 20 (T): H 7.900 7.900 8.064 -0.164 RESID 21 (N): N 116.950 116.950 123.730 -6.780 RESID 21 (N): HA 4.390 4.390 4.789 -0.399 RESID 21 (N): C 173.060 173.060 175.925 -2.865 RESID 21 (N): CA 54.210 54.210 54.001 0.209 RESID 21 (N): CB 36.870 36.870 38.936 -2.066 RESID 21 (N): H 8.460 8.460 8.023 0.437 RESID 22 (I): N 121.830 121.830 120.099 1.731 RESID 22 (I): HA 4.140 4.140 3.993 0.147 RESID 22 (I): C 174.780 174.780 176.439 -1.659 RESID 22 (I): CA 59.100 59.100 63.584 -4.484 RESID 22 (I): CB 37.060 37.060 38.421 -1.361 RESID 22 (I): H 7.680 7.680 8.097 -0.417 RESID 23 (K): N 124.750 124.750 119.611 5.139 RESID 23 (K): HA 4.140 4.140 4.446 -0.306 RESID 23 (K): C 178.550 178.550 174.289 4.261 RESID 23 (K): CA 55.940 55.940 55.829 0.111 RESID 23 (K): CB 31.670 31.670 34.063 -2.393 RESID 23 (K): H 8.510 8.510 7.481 1.029 RESID 24 (V): N 122.570 122.570 124.808 -2.238 RESID 24 (V): C 176.350 176.350 175.698 0.652 RESID 24 (V): CA 66.090 66.090 64.348 1.742 RESID 24 (V): CB 30.640 30.640 32.920 -2.280 RESID 24 (V): H 8.800 8.800 8.692 0.108 RESID 25 (Q): N 117.730 117.730 120.119 -2.389 RESID 25 (Q): C 177.420 177.420 177.898 -0.478 RESID 25 (Q): CA 58.500 58.500 58.554 -0.054 RESID 25 (Q): CB 26.800 26.800 28.256 -1.456 RESID 25 (Q): H 8.950 8.950 8.492 0.459 RESID 26 (D): N 120.360 120.360 118.972 1.388 RESID 26 (D): HA 4.610 4.610 4.508 0.102 RESID 26 (D): C 177.320 177.320 177.896 -0.576 RESID 26 (D): CA 55.980 55.980 56.678 -0.698 RESID 26 (D): CB 39.240 39.240 40.167 -0.927 RESID 26 (D): H 7.100 7.100 8.634 -1.534 RESID 27 (I): N 120.730 120.730 118.395 2.335 RESID 27 (I): C 177.470 177.470 177.403 0.067 RESID 27 (I): CA 65.110 65.110 63.668 1.442 RESID 27 (I): CB 35.840 35.840 37.098 -1.258 RESID 27 (I): H 7.950 7.950 8.101 -0.151 RESID 28 (R): N 118.340 118.340 119.211 -0.871 RESID 28 (R): C 178.150 178.150 179.034 -0.884 RESID 28 (R): CA 59.040 59.040 59.306 -0.266 RESID 28 (R): CB 28.910 28.910 29.884 -0.973 RESID 28 (R): H 8.640 8.640 7.534 1.106 RESID 29 (L): N 119.800 119.800 119.233 0.567 RESID 29 (L): HA 4.050 4.050 4.065 -0.015 RESID 29 (L): C 178.970 178.970 178.634 0.336 RESID 29 (L): CA 57.150 57.150 57.626 -0.475 RESID 29 (L): CB 40.840 40.840 41.493 -0.653 RESID 29 (L): H 7.340 7.340 7.642 -0.302 RESID 30 (V): N 120.200 120.200 119.202 0.998 RESID 30 (V): HA 3.410 3.410 3.846 -0.436 RESID 30 (V): C 176.580 176.580 178.552 -1.972 RESID 30 (V): CA 66.490 66.490 65.786 0.704 RESID 30 (V): CB 30.390 30.390 31.407 -1.017 RESID 30 (V): H 7.930 7.930 7.575 0.355 RESID 31 (V): N 119.110 119.110 120.897 -1.787 RESID 31 (V): HA 3.210 3.210 3.619 -0.409 RESID 31 (V): C 177.750 177.750 178.059 -0.309 RESID 31 (V): CA 66.040 66.040 66.080 -0.040 RESID 31 (V): CB 29.870 29.870 30.668 -0.798 RESID 31 (V): H 8.520 8.520 8.088 0.432 RESID 32 (T): N 118.400 118.400 115.579 2.821 RESID 32 (T): C 175.680 175.680 176.451 -0.771 RESID 32 (T): CA 66.440 66.440 66.885 -0.445 RESID 32 (T): CB 67.470 67.470 68.426 -0.956 RESID 32 (T): H 8.220 8.220 8.268 -0.048 RESID 33 (S): N 118.470 118.470 117.307 1.163 RESID 33 (S): HA 4.330 4.330 4.294 0.036 RESID 33 (S): C 175.560 175.560 176.270 -0.710 RESID 33 (S): CA 60.860 60.860 61.457 -0.597 RESID 33 (S): CB 62.720 62.720 62.639 0.081 RESID 33 (S): H 7.820 7.820 8.491 -0.671 RESID 34 (L): N 120.790 120.790 121.932 -1.142 RESID 34 (L): C 180.120 180.120 178.721 1.399 RESID 34 (L): CA 58.680 58.680 56.969 1.711 RESID 34 (L): CB 41.870 41.870 41.688 0.182 RESID 34 (L): H 8.940 8.940 7.311 1.629 RESID 35 (Q): N 117.680 117.680 118.537 -0.857 RESID 35 (Q): HA 3.800 3.800 4.040 -0.240 RESID 35 (Q): C 176.160 176.160 178.173 -2.013 RESID 35 (Q): CA 58.910 58.910 57.820 1.090 RESID 35 (Q): CB 29.040 29.040 28.092 0.948 RESID 35 (Q): H 7.670 7.670 7.617 0.053 RESID 36 (K): N 124.070 124.070 119.488 4.582 RESID 36 (K): HA 4.000 4.000 4.042 -0.042 RESID 36 (K): C 178.720 178.720 177.641 1.079 RESID 36 (K): CA 59.100 59.100 59.118 -0.018 RESID 36 (K): CB 31.480 31.480 32.367 -0.887 RESID 36 (K): H 8.100 8.100 7.934 0.166 RESID 37 (V): N 120.470 120.470 117.939 2.531 RESID 37 (V): HA 3.420 3.420 3.866 -0.446 RESID 37 (V): C 176.250 176.250 177.608 -1.358 RESID 37 (V): CA 65.610 65.610 64.657 0.953 RESID 37 (V): H 8.560 8.560 7.449 1.111 RESID 38 (L): N 119.990 119.990 120.684 -0.694 RESID 38 (L): C 176.920 176.920 178.855 -1.935 RESID 38 (L): CA 57.720 57.720 58.077 -0.357 RESID 38 (L): CB 41.040 41.040 41.370 -0.330 RESID 38 (L): H 7.120 7.120 7.657 -0.537 RESID 39 (A): N 117.870 117.870 118.776 -0.906 RESID 39 (A): HA 3.780 3.780 3.994 -0.214 RESID 39 (A): C 177.770 177.770 178.912 -1.142 RESID 39 (A): CA 53.910 53.910 54.569 -0.659 RESID 39 (A): CB 17.370 17.370 18.235 -0.865 RESID 39 (A): H 7.540 7.540 8.470 -0.930 RESID 40 (K): N 117.340 117.340 119.371 -2.031 RESID 40 (K): HA 3.220 3.220 4.081 -0.861 RESID 40 (K): C 179.390 179.390 178.679 0.711 RESID 40 (K): CA 58.170 58.170 59.159 -0.989 RESID 40 (K): CB 29.750 29.750 32.516 -2.766 RESID 40 (K): H 7.760 7.760 7.637 0.123 RESID 41 (E): N 119.510 119.510 121.101 -1.591 RESID 41 (E): HA 3.900 3.900 4.140 -0.240 RESID 41 (E): C 179.390 179.390 179.196 0.194 RESID 41 (E): CA 57.850 57.850 59.089 -1.239 RESID 41 (E): CB 28.720 28.720 29.317 -0.597 RESID 41 (E): H 8.810 8.810 7.646 1.164 RESID 42 (L): N 120.430 120.430 118.750 1.680 RESID 42 (L): HA 3.670 3.670 4.009 -0.339 RESID 42 (L): C 176.370 176.370 178.963 -2.593 RESID 42 (L): CA 57.650 57.650 57.617 0.033 RESID 42 (L): CB 41.040 41.040 41.787 -0.747 RESID 42 (L): H 8.200 8.200 7.661 0.539 RESID 43 (A): N 117.000 117.000 119.733 -2.733 RESID 43 (A): HA 4.030 4.030 4.127 -0.097 RESID 43 (A): C 177.510 177.510 179.478 -1.968 RESID 43 (A): CA 53.130 53.130 54.539 -1.409 RESID 43 (A): CB 19.230 19.230 18.713 0.516 RESID 43 (A): H 7.850 7.850 7.601 0.249 RESID 44 (T): N 107.520 107.520 109.159 -1.639 RESID 44 (T): HA 4.370 4.370 4.194 0.176 RESID 44 (T): C 174.160 174.160 175.498 -1.338 RESID 44 (T): CA 61.030 61.030 63.464 -2.434 RESID 44 (T): CB 69.200 69.200 69.081 0.119 RESID 44 (T): H 7.570 7.570 7.765 -0.195 RESID 45 (T): N 120.020 120.020 115.798 4.222 RESID 45 (T): HA 4.170 4.170 4.015 0.155 RESID 45 (T): C 175.160 175.160 173.735 1.425 RESID 45 (T): CA 63.160 63.160 63.644 -0.484 RESID 45 (T): CB 68.750 68.750 67.433 1.317 RESID 45 (T): H 8.690 8.690 8.013 0.677 RESID 46 (G): N 108.110 108.110 109.462 -1.352 RESID 46 (G): C 171.890 171.890 172.067 -0.177 RESID 46 (G): CA 44.600 44.600 43.877 0.723 RESID 46 (G): H 8.300 8.300 8.075 0.225 RESID 47 (E): N 115.320 115.320 119.959 -4.639 RESID 47 (E): HA 5.330 5.330 5.097 0.233 RESID 47 (E): C 173.280 173.280 175.206 -1.926 RESID 47 (E): CA 54.060 54.060 55.382 -1.322 RESID 47 (E): CB 32.280 32.280 33.181 -0.901 RESID 47 (E): H 7.210 7.210 8.436 -1.226 RESID 48 (V): N 118.460 118.460 125.850 -7.390 RESID 48 (V): HA 4.450 4.450 4.483 -0.033 RESID 48 (V): C 171.500 171.500 174.793 -3.293 RESID 48 (V): CA 60.080 60.080 61.298 -1.218 RESID 48 (V): CB 32.510 32.510 33.959 -1.449 RESID 48 (V): H 8.810 8.810 9.271 -0.461 RESID 49 (R): N 129.960 129.960 127.076 2.884 RESID 49 (R): HA 4.700 4.700 4.508 0.192 RESID 49 (R): C 173.520 173.520 175.819 -2.299 RESID 49 (R): CA 54.960 54.960 55.239 -0.279 RESID 49 (R): CB 29.170 29.170 31.664 -2.494 RESID 49 (R): H 9.510 9.510 8.674 0.836 RESID 50 (L): N 129.550 129.550 124.626 4.924 RESID 50 (L): HA 4.440 4.440 4.665 -0.225 RESID 50 (L): C 171.890 171.890 176.953 -5.063 RESID 50 (L): CA 51.100 51.100 54.163 -3.063 RESID 50 (L): CB 41.740 41.740 43.016 -1.276 RESID 50 (L): H 8.960 8.960 8.558 0.402 RESID 51 (F): N 122.720 122.720 122.501 0.219 RESID 51 (F): HA 3.750 3.750 4.340 -0.590 RESID 51 (F): C 173.520 173.520 176.595 -3.075 RESID 51 (F): CA 59.750 59.750 59.475 0.275 RESID 51 (F): CB 36.610 36.610 39.276 -2.666 RESID 51 (F): H 7.960 7.960 8.714 -0.754 RESID 52 (D): N 122.670 122.670 126.035 -3.365 RESID 52 (D): HA 5.070 5.070 4.019 1.051 RESID 52 (D): C 175.160 175.160 176.602 -1.442 RESID 52 (D): CA 53.380 53.380 56.688 -3.308 RESID 52 (D): CB 39.950 39.950 40.013 -0.063 RESID 52 (D): H 8.690 8.690 8.582 0.108 RESID 53 (I): N 121.190 121.190 119.837 1.353 RESID 53 (I): HA 3.980 3.980 3.692 0.288 RESID 53 (I): C 174.950 174.950 176.305 -1.355 RESID 53 (I): CA 63.530 63.530 64.058 -0.528 RESID 53 (I): CB 37.000 37.000 38.796 -1.796 RESID 53 (I): H 8.710 8.710 8.106 0.604 RESID 54 (G): N 101.400 101.400 103.634 -2.234 RESID 54 (G): C 169.840 169.840 171.817 -1.977 RESID 54 (G): CA 43.740 43.740 44.180 -0.440 RESID 54 (G): H 6.690 6.690 7.317 -0.627 RESID 55 (K): N 119.440 119.440 118.316 1.124 RESID 55 (K): HA 4.930 4.930 5.313 -0.383 RESID 55 (K): C 174.340 174.340 174.694 -0.354 RESID 55 (K): CA 54.190 54.190 54.273 -0.083 RESID 55 (K): CB 33.660 33.660 36.324 -2.664 RESID 55 (K): H 8.110 8.110 8.575 -0.465 RESID 56 (F): N 128.540 128.540 121.545 6.995 RESID 56 (F): HA 5.170 5.170 4.828 0.342 RESID 56 (F): C 174.040 174.040 174.603 -0.563 RESID 56 (F): CA 56.140 56.140 58.123 -1.983 RESID 56 (F): CB 41.100 41.100 40.495 0.605 RESID 56 (F): H 9.420 9.420 9.165 0.255 RESID 57 (K): N 120.820 120.820 122.127 -1.307 RESID 57 (K): HA 5.030 5.030 4.979 0.051 RESID 57 (K): C 173.280 173.280 174.401 -1.121 RESID 57 (K): CA 54.190 54.190 54.537 -0.347 RESID 57 (K): CB 36.420 36.420 36.553 -0.133 RESID 57 (K): H 9.060 9.060 8.972 0.088 RESID 58 (L): N 125.690 125.690 120.017 5.673 RESID 58 (L): HA 4.950 4.950 4.857 0.093 RESID 58 (L): C 175.180 175.180 177.164 -1.984 RESID 58 (L): CA 52.890 52.890 54.112 -1.222 RESID 58 (L): CB 42.320 42.320 44.177 -1.857 RESID 58 (L): H 8.420 8.420 8.441 -0.021 RESID 59 (V): N 125.770 125.770 126.037 -0.267 RESID 59 (V): HA 4.540 4.540 4.095 0.445 RESID 59 (V): C 174.690 174.690 174.773 -0.083 RESID 59 (V): CA 59.780 59.780 62.630 -2.850 RESID 59 (V): CB 32.950 32.950 31.864 1.086 RESID 59 (V): H 9.260 9.260 8.970 0.290 RESID 60 (T): N 119.180 119.180 122.733 -3.553 RESID 60 (T): C 174.250 174.250 173.443 0.807 RESID 60 (T): CA 60.740 60.740 60.298 0.442 RESID 60 (T): CB 65.260 65.260 70.528 -5.268 RESID 60 (T): H 8.480 8.480 8.561 -0.081 RESID 61 (T): N 117.840 117.840 119.665 -1.825 RESID 61 (T): C 173.550 173.550 174.209 -0.659 RESID 61 (T): CA 59.290 59.290 60.714 -1.424 RESID 61 (T): H 8.610 8.610 8.151 0.459 RESID 62 (K): N 122.610 122.610 125.633 -3.023 RESID 62 (K): HA 4.480 4.480 4.520 -0.040 RESID 62 (K): CA 53.750 53.750 54.972 -1.222 RESID 62 (K): H 8.380 8.380 8.582 -0.202 RESID 63 (P): C 176.780 176.780 176.566 0.214 RESID 64 (R): N 116.830 116.830 116.316 0.514 RESID 64 (R): C 177.070 177.070 174.381 2.689 RESID 64 (R): CA 57.230 57.230 55.529 1.701 RESID 64 (R): H 8.130 8.130 8.458 -0.328 RESID 65 (T): N 127.240 127.240 115.742 11.498 RESID 65 (T): C 173.780 173.780 173.660 0.120 RESID 65 (T): CA 60.680 60.680 60.533 0.147 RESID 65 (T): H 7.370 7.370 8.343 -0.973 RESID 66 (G): N 112.840 112.840 113.439 -0.599 RESID 66 (G): C 171.630 171.630 172.480 -0.850 RESID 66 (G): CA 43.610 43.610 43.652 -0.042 RESID 66 (G): H 8.760 8.760 8.459 0.301 RESID 67 (I): N 119.560 119.560 116.994 2.566 RESID 67 (I): C 175.110 175.110 174.942 0.168 RESID 67 (I): CA 58.220 58.220 58.695 -0.475 RESID 67 (I): H 8.310 8.310 8.206 0.104 RESID 68 (N): N 127.190 127.190 121.374 5.816 RESID 68 (N): CA 49.840 49.840 51.406 -1.566 RESID 68 (N): H 8.750 8.750 8.217 0.533 RESID 70 (K): N 128.540 128.540 118.038 10.502 RESID 70 (K): HA 4.530 4.530 4.390 0.140 RESID 70 (K): CA 57.270 57.270 57.218 0.052 RESID 70 (K): H 8.870 8.870 8.947 -0.077 RESID 71 (T): C 174.770 174.770 173.758 1.012 RESID 71 (T): CA 60.650 60.650 60.218 0.432 RESID 72 (K): N 116.540 116.540 121.425 -4.885 RESID 72 (K): C 174.500 174.500 175.834 -1.334 RESID 72 (K): CA 56.710 56.710 56.832 -0.122 RESID 72 (K): H 8.450 8.450 8.566 -0.116 RESID 73 (Q): N 117.620 117.620 119.422 -1.802 RESID 73 (Q): HA 4.200 4.200 4.719 -0.519 RESID 73 (Q): C 174.700 174.700 174.220 0.480 RESID 73 (Q): CA 54.250 54.250 54.134 0.116 RESID 73 (Q): H 7.600 7.600 7.783 -0.183 RESID 74 (K): N 122.530 122.530 116.973 5.557 RESID 74 (K): C 175.840 175.840 175.262 0.578 RESID 74 (K): CA 55.900 55.900 55.244 0.656 RESID 74 (K): H 8.500 8.500 8.256 0.244 RESID 75 (I): N 121.120 121.120 122.565 -1.445 RESID 75 (I): HA 4.440 4.440 4.311 0.129 RESID 75 (I): C 174.000 174.000 175.048 -1.048 RESID 75 (I): CA 58.750 58.750 60.054 -1.304 RESID 75 (I): H 8.480 8.480 9.217 -0.737 RESID 76 (Q): N 123.280 123.280 125.638 -2.358 RESID 76 (Q): C 174.000 174.000 175.164 -1.164 RESID 76 (Q): CA 54.220 54.220 55.211 -0.991 RESID 76 (Q): H 8.510 8.510 8.601 -0.091 RESID 77 (I): N 115.590 115.590 127.425 -11.835 RESID 77 (I): CA 60.710 60.710 58.577 2.133 RESID 77 (I): H 8.420 8.420 8.769 -0.349 RESID 78 (P): C 176.070 176.070 175.762 0.308 RESID 79 (A): N 123.150 123.150 121.985 1.165 RESID 79 (A): HA 3.990 3.990 4.241 -0.251 RESID 79 (A): C 176.740 176.740 177.329 -0.589 RESID 79 (A): CA 51.670 51.670 51.853 -0.183 RESID 79 (A): CB 18.710 18.710 19.816 -1.106 RESID 79 (A): H 8.490 8.490 8.239 0.251 RESID 80 (G): N 109.540 109.540 107.770 1.770 RESID 80 (G): C 172.350 172.350 172.033 0.317 RESID 80 (G): CA 43.650 43.650 44.346 -0.696 RESID 80 (G): H 7.960 7.960 8.473 -0.513 RESID 81 (K): N 120.310 120.310 120.896 -0.586 RESID 81 (K): C 174.920 174.920 174.525 0.395 RESID 81 (K): CA 54.330 54.330 56.108 -1.778 RESID 81 (K): H 8.330 8.330 8.342 -0.012 RESID 82 (K): N 121.710 121.710 123.683 -1.973 RESID 82 (K): HA 4.670 4.670 4.699 -0.029 RESID 82 (K): C 173.360 173.360 174.519 -1.159 RESID 82 (K): CA 53.910 53.910 55.121 -1.211 RESID 82 (K): CB 35.200 35.200 35.954 -0.754 RESID 82 (K): H 8.970 8.970 9.146 -0.176 RESID 83 (I): N 123.310 123.310 122.612 0.698 RESID 83 (I): HA 4.700 4.700 4.305 0.395 RESID 83 (I): C 173.820 173.820 175.978 -2.158 RESID 83 (I): CA 60.200 60.200 61.801 -1.601 RESID 83 (I): CB 37.960 37.960 39.150 -1.190 RESID 83 (I): H 8.470 8.470 8.649 -0.179 RESID 84 (K): N 127.190 127.190 126.222 0.968 RESID 84 (K): HA 4.700 4.700 4.553 0.147 RESID 84 (K): C 173.770 173.770 174.421 -0.651 RESID 84 (K): CA 53.260 53.260 55.559 -2.299 RESID 84 (K): CB 35.070 35.070 35.701 -0.631 RESID 84 (K): H 9.160 9.160 9.045 0.115 RESID 85 (L): N 125.120 125.120 129.454 -4.334 RESID 85 (L): HA 4.690 4.690 4.417 0.273 RESID 85 (L): C 175.520 175.520 176.098 -0.578 RESID 85 (L): CA 52.080 52.080 54.552 -2.472 RESID 85 (L): CB 43.670 43.670 43.085 0.585 RESID 85 (L): H 8.620 8.620 8.603 0.017 RESID 86 (T): N 124.610 124.610 122.176 2.434 RESID 86 (T): HA 4.550 4.550 4.503 0.047 RESID 86 (T): C 174.770 174.770 173.818 0.952 RESID 86 (T): CA 60.440 60.440 60.615 -0.175 RESID 86 (T): CB 68.040 68.040 68.490 -0.450 RESID 86 (T): H 8.770 8.770 8.700 0.070 RESID 87 (V): C 174.810 174.810 176.579 -1.769 RESID 87 (V): CA 63.170 63.170 63.310 -0.140 RESID 88 (S): N 122.640 122.640 121.499 1.141 RESID 88 (S): HA 4.470 4.470 4.404 0.066 RESID 88 (S): CA 56.790 56.790 58.304 -1.514 RESID 88 (S): H 8.330 8.330 8.657 -0.327 RESID 89 (K): C 176.560 176.560 178.046 -1.486 RESID 90 (I): N 117.640 117.640 120.820 -3.180 RESID 90 (I): HA 3.700 3.700 3.823 -0.123 RESID 90 (I): C 178.250 178.250 177.417 0.833 RESID 90 (I): CA 63.200 63.200 63.640 -0.440 RESID 90 (I): CB 36.230 36.230 38.045 -1.815 RESID 90 (I): H 7.930 7.930 7.782 0.148 RESID 91 (L): N 121.350 121.350 117.303 4.047 RESID 91 (L): HA 4.210 4.210 4.325 -0.115 RESID 91 (L): C 177.410 177.410 177.011 0.399 RESID 91 (L): CA 56.750 56.750 55.934 0.816 RESID 91 (L): CB 39.561 39.561 42.106 -2.545 RESID 91 (L): H 7.380 7.380 7.659 -0.279 RESID 92 (T): N 113.940 113.940 112.532 1.408 RESID 92 (T): HA 3.670 3.670 4.772 -1.102 RESID 92 (T): C 176.170 176.170 173.013 3.157 RESID 92 (T): CA 66.150 66.150 61.560 4.590 RESID 92 (T): CB 66.950 66.950 69.313 -2.363 RESID 92 (T): H 7.780 7.780 7.755 0.025 RESID 93 (D): N 121.580 121.580 121.677 -0.097 RESID 93 (D): HA 4.360 4.360 4.697 -0.337 RESID 93 (D): C 178.020 178.020 175.127 2.893 RESID 93 (D): CA 56.140 56.140 53.872 2.268 RESID 93 (D): CB 38.730 38.730 42.242 -3.512 RESID 93 (D): H 8.790 8.790 7.521 1.269 RESID 94 (A): N 124.610 124.610 129.251 -4.641 RESID 94 (A): HA 4.130 4.130 3.931 0.199 RESID 94 (A): C 180.080 180.080 176.001 4.079 RESID 94 (A): CA 54.120 54.120 53.583 0.537 RESID 94 (A): CB 17.110 17.110 18.350 -1.240 RESID 94 (A): H 8.050 8.050 8.675 -0.625 RESID 95 (V): N 119.040 119.040 116.184 2.856 RESID 95 (V): HA 3.650 3.650 4.429 -0.779 RESID 95 (V): C 177.260 177.260 174.893 2.367 RESID 95 (V): CA 65.350 65.350 60.429 4.921 RESID 95 (V): CB 30.640 30.640 33.577 -2.937 RESID 95 (V): H 8.110 8.110 7.254 0.856 RESID 96 (D): N 119.550 119.550 121.993 -2.443 RESID 96 (D): HA 4.460 4.460 4.394 0.066 RESID 96 (D): C 176.710 176.710 175.934 0.776 RESID 96 (D): CA 55.790 55.790 56.866 -1.076 RESID 96 (D): CB 40.140 40.140 40.171 -0.031 RESID 96 (D): H 7.970 7.970 8.806 -0.836 RESID 97 (S): N 112.600 112.600 115.152 -2.552 RESID 97 (S): HA 4.420 4.420 4.531 -0.111 RESID 97 (S): CA 58.290 58.290 58.961 -0.671 RESID 97 (S): CB 62.720 62.720 66.293 -3.573 RESID 97 (S): H 7.870 7.870 8.304 -0.434 RESID 98 (H): N 122.580 122.580 121.377 1.203 RESID 98 (H): HA 4.090 4.090 4.685 -0.595 RESID 98 (H): C 173.400 173.400 172.603 0.797 RESID 98 (H): CA 57.400 57.400 56.874 0.526 RESID 98 (H): CB 29.810 29.810 31.826 -2.016 RESID 98 (H): H 7.340 7.340 7.627 -0.287 N HA C CA CB H RESID 3 (K): -0.537 ----- 0.288 -0.787 ----- -0.167 RESID 4 (I): -1.742 -0.043 -0.868 -0.957 ----- -0.335 RESID 5 (K): -1.494 ----- -1.929 -0.915 ----- -0.121 RESID 6 (S): -2.077 ----- 0.264 -1.984 ----- -0.275 RESID 7 (L): 4.388 ----- 2.729 -0.219 -0.816 0.794 RESID 8 (S): 10.067 -0.036 -1.496 -1.319 0.821 1.019 RESID 9 (A): -0.589 0.172 -0.478 0.387 ----- 0.253 RESID 10 (A): -3.166 ----- 0.720 -0.409 -1.140 0.096 RESID 11 (E): 1.152 -0.032 -0.461 -0.791 -0.235 -0.066 RESID 12 (Y): 6.071 ----- 1.740 -1.685 -0.736 1.280 RESID 13 (L): 1.384 0.294 -0.743 1.343 -0.371 1.262 RESID 14 (K): 1.151 -0.067 -1.035 -0.229 -1.202 -0.007 RESID 15 (E): 0.735 -0.273 1.425 1.440 -2.289 0.795 RESID 16 (M): -2.893 -0.169 2.701 4.944 3.803 0.004 RESID 17 (A): 4.607 0.234 0.608 -0.305 -0.655 1.584 RESID 18 (D): 2.582 0.002 0.193 -0.264 -2.003 0.404 RESID 19 (E): 0.190 -0.220 1.203 0.838 -2.201 -0.162 RESID 20 (T): -7.142 -0.757 1.244 1.330 1.696 -0.164 RESID 21 (N): -6.780 -0.399 -2.865 0.209 -2.066 0.437 RESID 22 (I): 1.731 0.147 -1.659 -4.484 -1.361 -0.417 RESID 23 (K): 5.139 -0.306 4.261 0.111 -2.393 1.029 RESID 24 (V): -2.238 ----- 0.652 1.742 -2.280 0.108 RESID 25 (Q): -2.389 ----- -0.478 -0.054 -1.456 0.459 RESID 26 (D): 1.388 0.102 -0.576 -0.698 -0.927 -1.534 RESID 27 (I): 2.335 ----- 0.067 1.442 -1.258 -0.151 RESID 28 (R): -0.871 ----- -0.884 -0.266 -0.973 1.106 RESID 29 (L): 0.567 -0.015 0.336 -0.475 -0.653 -0.302 RESID 30 (V): 0.998 -0.436 -1.972 0.704 -1.017 0.355 RESID 31 (V): -1.787 -0.409 -0.309 -0.040 -0.798 0.432 RESID 32 (T): 2.821 ----- -0.771 -0.445 -0.956 -0.048 RESID 33 (S): 1.163 0.036 -0.710 -0.597 0.081 -0.671 RESID 34 (L): -1.142 ----- 1.399 1.711 0.182 1.629 RESID 35 (Q): -0.857 -0.240 -2.013 1.090 0.948 0.053 RESID 36 (K): 4.582 -0.042 1.079 -0.018 -0.887 0.166 RESID 37 (V): 2.531 -0.446 -1.358 0.953 ----- 1.111 RESID 38 (L): -0.694 ----- -1.935 -0.357 -0.330 -0.537 RESID 39 (A): -0.906 -0.214 -1.142 -0.659 -0.865 -0.930 RESID 40 (K): -2.031 -0.861 0.711 -0.989 -2.766 0.123 RESID 41 (E): -1.591 -0.240 0.194 -1.239 -0.597 1.164 RESID 42 (L): 1.680 -0.339 -2.593 0.033 -0.747 0.539 RESID 43 (A): -2.733 -0.097 -1.968 -1.409 0.516 0.249 RESID 44 (T): -1.639 0.176 -1.338 -2.434 0.119 -0.195 RESID 45 (T): 4.222 0.155 1.425 -0.484 1.317 0.677 RESID 46 (G): -1.352 ----- -0.177 0.723 ----- 0.225 RESID 47 (E): -4.639 0.233 -1.926 -1.322 -0.901 -1.226 RESID 48 (V): -7.390 -0.033 -3.293 -1.218 -1.449 -0.461 RESID 49 (R): 2.884 0.192 -2.299 -0.279 -2.494 0.836 RESID 50 (L): 4.924 -0.225 -5.063 -3.063 -1.276 0.402 RESID 51 (F): 0.219 -0.590 -3.075 0.275 -2.666 -0.754 RESID 52 (D): -3.365 1.051 -1.442 -3.308 -0.063 0.108 RESID 53 (I): 1.353 0.288 -1.355 -0.528 -1.796 0.604 RESID 54 (G): -2.234 ----- -1.977 -0.440 ----- -0.627 RESID 55 (K): 1.124 -0.383 -0.354 -0.083 -2.664 -0.465 RESID 56 (F): 6.995 0.342 -0.563 -1.983 0.605 0.255 RESID 57 (K): -1.307 0.051 -1.121 -0.347 -0.133 0.088 RESID 58 (L): 5.673 0.093 -1.984 -1.222 -1.857 -0.021 RESID 59 (V): -0.267 0.445 -0.083 -2.850 1.086 0.290 RESID 60 (T): -3.553 ----- 0.807 0.442 -5.268 -0.081 RESID 61 (T): -1.825 ----- -0.659 -1.424 ----- 0.459 RESID 62 (K): -3.023 -0.040 ----- -1.222 ----- -0.202 RESID 63 (P): ----- ----- 0.214 ----- ----- ----- RESID 64 (R): 0.514 ----- 2.689 1.701 ----- -0.328 RESID 65 (T): 11.498 ----- 0.120 0.147 ----- -0.973 RESID 66 (G): -0.599 ----- -0.850 -0.042 ----- 0.301 RESID 67 (I): 2.566 ----- 0.168 -0.475 ----- 0.104 RESID 68 (N): 5.816 ----- ----- -1.566 ----- 0.533 RESID 70 (K): 10.502 0.140 ----- 0.052 ----- -0.077 RESID 71 (T): ----- ----- 1.012 0.432 ----- ----- RESID 72 (K): -4.885 ----- -1.334 -0.122 ----- -0.116 RESID 73 (Q): -1.802 -0.519 0.480 0.116 ----- -0.183 RESID 74 (K): 5.557 ----- 0.578 0.656 ----- 0.244 RESID 75 (I): -1.445 0.129 -1.048 -1.304 ----- -0.737 RESID 76 (Q): -2.358 ----- -1.164 -0.991 ----- -0.091 RESID 77 (I): -11.835 ----- ----- 2.133 ----- -0.349 RESID 78 (P): ----- ----- 0.308 ----- ----- ----- RESID 79 (A): 1.165 -0.251 -0.589 -0.183 -1.106 0.251 RESID 80 (G): 1.770 ----- 0.317 -0.696 ----- -0.513 RESID 81 (K): -0.586 ----- 0.395 -1.778 ----- -0.012 RESID 82 (K): -1.973 -0.029 -1.159 -1.211 -0.754 -0.176 RESID 83 (I): 0.698 0.395 -2.158 -1.601 -1.190 -0.179 RESID 84 (K): 0.968 0.147 -0.651 -2.299 -0.631 0.115 RESID 85 (L): -4.334 0.273 -0.578 -2.472 0.585 0.017 RESID 86 (T): 2.434 0.047 0.952 -0.175 -0.450 0.070 RESID 87 (V): ----- ----- -1.769 -0.140 ----- ----- RESID 88 (S): 1.141 0.066 ----- -1.514 ----- -0.327 RESID 89 (K): ----- ----- -1.486 ----- ----- ----- RESID 90 (I): -3.180 -0.123 0.833 -0.440 -1.815 0.148 RESID 91 (L): 4.047 -0.115 0.399 0.816 -2.545 -0.279 RESID 92 (T): 1.408 -1.102 3.157 4.590 -2.363 0.025 RESID 93 (D): -0.097 -0.337 2.893 2.268 -3.512 1.269 RESID 94 (A): -4.641 0.199 4.079 0.537 -1.240 -0.625 RESID 95 (V): 2.856 -0.779 2.367 4.921 -2.937 0.856 RESID 96 (D): -2.443 0.066 0.776 -1.076 -0.031 -0.836 RESID 97 (S): -2.552 -0.111 ----- -0.671 -3.573 -0.434 RESID 98 (H): 1.203 -0.595 0.797 0.526 -2.016 -0.287 DATA CS_STAT_INFO N RMS: 3.754 ppm Count: 91 Average Difference: -0.249 +/- 3.767 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 66 Average Difference: 0.056 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.625 ppm Count: 90 Average Difference: 0.233 +/- 1.617 ppm DATA CS_STAT_INFO CA RMS: 1.527 ppm Count: 93 Average Difference: 0.255 +/- 1.513 ppm DATA CS_STAT_INFO CB RMS: 1.733 ppm Count: 65 Average Difference: 1.030 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 91 Average Difference: -0.084 +/- 0.601 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.690 125.690 128.077 -2.387 RESID 2 (A): C 176.530 176.530 176.000 0.530 RESID 2 (A): CA 51.730 51.730 51.742 -0.012 RESID 2 (A): H 8.250 8.250 8.739 -0.489 RESID 3 (K): N 121.040 121.040 125.048 -4.008 RESID 3 (K): C 175.520 175.520 175.041 0.479 RESID 3 (K): CA 55.230 55.230 56.276 -1.046 RESID 3 (K): H 8.210 8.210 8.550 -0.340 RESID 4 (I): N 122.490 122.490 121.106 1.384 RESID 4 (I): HA 4.180 4.180 4.254 -0.074 RESID 4 (I): C 174.950 174.950 175.167 -0.217 RESID 4 (I): CA 59.870 59.870 60.672 -0.802 RESID 4 (I): H 8.170 8.170 7.834 0.336 RESID 5 (K): N 126.600 126.600 128.506 -1.906 RESID 5 (K): C 174.330 174.330 176.325 -1.995 RESID 5 (K): CA 55.060 55.060 56.402 -1.342 RESID 5 (K): H 8.320 8.320 8.407 -0.087 RESID 6 (S): N 118.400 118.400 119.678 -1.278 RESID 6 (S): C 174.220 174.220 174.113 0.107 RESID 6 (S): CA 56.300 56.300 57.818 -1.518 RESID 6 (S): H 8.200 8.200 8.348 -0.148 RESID 7 (L): N 125.400 125.400 121.380 4.020 RESID 7 (L): C 177.730 177.730 175.790 1.940 RESID 7 (L): CA 54.950 54.950 54.906 0.044 RESID 7 (L): CB 42.000 42.000 44.029 -2.029 RESID 7 (L): H 9.050 9.050 8.417 0.633 RESID 8 (S): N 124.870 124.870 116.123 8.747 RESID 8 (S): HA 4.510 4.510 4.645 -0.135 RESID 8 (S): C 173.810 173.810 175.248 -1.438 RESID 8 (S): CA 56.740 56.740 57.468 -0.728 RESID 8 (S): CB 64.390 64.390 64.299 0.091 RESID 8 (S): H 9.140 9.140 8.229 0.911 RESID 9 (A): N 124.340 124.340 124.551 -0.211 RESID 9 (A): HA 4.400 4.400 4.360 0.040 RESID 9 (A): C 178.940 178.940 179.168 -0.228 RESID 9 (A): CA 54.940 54.940 54.650 0.290 RESID 9 (A): H 8.710 8.710 8.523 0.187 RESID 10 (A): N 117.990 117.990 120.548 -2.558 RESID 10 (A): C 180.600 180.600 179.949 0.651 RESID 10 (A): CA 54.380 54.380 54.605 -0.224 RESID 10 (A): CB 17.240 17.240 18.503 -1.263 RESID 10 (A): H 8.380 8.380 8.225 0.155 RESID 11 (E): N 118.900 118.900 118.777 0.123 RESID 11 (E): HA 4.040 4.040 4.129 -0.089 RESID 11 (E): C 177.770 177.770 178.413 -0.643 RESID 11 (E): CA 58.210 58.210 58.901 -0.691 RESID 11 (E): CB 29.310 29.310 29.705 -0.395 RESID 11 (E): H 7.780 7.780 7.897 -0.117 RESID 12 (Y): N 125.590 125.590 119.782 5.808 RESID 12 (Y): C 179.280 179.280 177.787 1.493 RESID 12 (Y): CA 59.690 59.690 60.277 -0.587 RESID 12 (Y): CB 37.530 37.530 38.564 -1.034 RESID 12 (Y): H 8.800 8.800 7.546 1.254 RESID 13 (L): N 118.240 118.240 116.306 1.934 RESID 13 (L): HA 4.130 4.130 3.648 0.482 RESID 13 (L): C 177.790 177.790 178.032 -0.242 RESID 13 (L): CA 58.180 58.180 55.970 2.210 RESID 13 (L): CB 41.290 41.290 41.833 -0.543 RESID 13 (L): H 8.770 8.770 7.667 1.103 RESID 14 (K): N 118.870 118.870 116.959 1.911 RESID 14 (K): HA 3.980 3.980 3.969 0.011 RESID 14 (K): C 177.090 177.090 178.657 -1.567 RESID 14 (K): CA 58.610 58.610 58.831 -0.221 RESID 14 (K): CB 31.220 31.220 32.178 -0.958 RESID 14 (K): H 7.790 7.790 7.400 0.390 RESID 15 (E): N 119.560 119.560 119.962 -0.402 RESID 15 (E): HA 4.050 4.050 4.252 -0.202 RESID 15 (E): C 179.660 179.660 177.823 1.837 RESID 15 (E): CA 59.260 59.260 58.163 1.097 RESID 15 (E): CB 28.010 28.010 29.721 -1.711 RESID 15 (E): H 8.330 8.330 7.683 0.647 RESID 16 (M): N 116.760 116.760 118.308 -1.548 RESID 16 (M): HA 4.420 4.420 4.572 -0.152 RESID 16 (M): C 178.960 178.960 176.264 2.696 RESID 16 (M): CA 58.200 58.200 53.542 4.658 RESID 16 (M): CB 34.370 34.370 30.743 3.627 RESID 16 (M): H 7.940 7.940 7.394 0.546 RESID 17 (A): N 128.000 128.000 122.315 5.685 RESID 17 (A): HA 4.210 4.210 4.129 0.081 RESID 17 (A): C 179.620 179.620 178.507 1.113 RESID 17 (A): CA 54.760 54.760 54.314 0.446 RESID 17 (A): CB 17.750 17.750 18.603 -0.853 RESID 17 (A): H 8.820 8.820 7.659 1.161 RESID 18 (D): N 119.660 119.660 117.833 1.827 RESID 18 (D): HA 4.420 4.420 4.448 -0.028 RESID 18 (D): C 177.750 177.750 177.760 -0.010 RESID 18 (D): CA 55.790 55.790 55.901 -0.111 RESID 18 (D): CB 38.980 38.980 41.076 -2.096 RESID 18 (D): H 8.770 8.770 8.265 0.505 RESID 19 (E): N 117.150 117.150 118.049 -0.899 RESID 19 (E): HA 4.190 4.190 4.348 -0.158 RESID 19 (E): C 177.540 177.540 177.027 0.513 RESID 19 (E): CA 57.750 57.750 57.541 0.209 RESID 19 (E): CB 29.360 29.360 31.185 -1.825 RESID 19 (E): H 7.620 7.620 7.802 -0.182 RESID 20 (T): N 105.730 105.730 114.334 -8.604 RESID 20 (T): HA 4.120 4.120 4.638 -0.518 RESID 20 (T): C 174.800 174.800 173.964 0.836 RESID 20 (T): CA 62.200 62.200 60.819 1.381 RESID 20 (T): CB 70.870 70.870 68.820 2.050 RESID 20 (T): H 7.900 7.900 8.302 -0.402 RESID 21 (N): N 116.950 116.950 123.347 -6.397 RESID 21 (N): HA 4.390 4.390 4.848 -0.458 RESID 21 (N): C 173.060 173.060 175.697 -2.637 RESID 21 (N): CA 54.210 54.210 54.275 -0.065 RESID 21 (N): CB 36.870 36.870 38.555 -1.685 RESID 21 (N): H 8.460 8.460 8.800 -0.340 RESID 22 (I): N 121.830 121.830 120.170 1.660 RESID 22 (I): HA 4.140 4.140 4.139 0.001 RESID 22 (I): C 174.780 174.780 176.167 -1.387 RESID 22 (I): CA 59.100 59.100 61.996 -2.896 RESID 22 (I): CB 37.060 37.060 38.632 -1.572 RESID 22 (I): H 7.680 7.680 7.738 -0.058 RESID 23 (K): N 124.750 124.750 121.622 3.128 RESID 23 (K): HA 4.140 4.140 4.411 -0.271 RESID 23 (K): C 178.550 178.550 175.059 3.491 RESID 23 (K): CA 55.940 55.940 55.904 0.035 RESID 23 (K): CB 31.670 31.670 33.394 -1.724 RESID 23 (K): H 8.510 8.510 7.773 0.737 RESID 24 (V): N 122.570 122.570 124.354 -1.784 RESID 24 (V): C 176.350 176.350 175.864 0.486 RESID 24 (V): CA 66.090 66.090 63.745 2.345 RESID 24 (V): CB 30.640 30.640 32.517 -1.877 RESID 24 (V): H 8.800 8.800 8.593 0.207 RESID 25 (Q): N 117.730 117.730 119.572 -1.842 RESID 25 (Q): C 177.420 177.420 176.421 0.999 RESID 25 (Q): CA 58.500 58.500 57.710 0.790 RESID 25 (Q): CB 26.800 26.800 28.320 -1.520 RESID 25 (Q): H 8.950 8.950 8.386 0.564 RESID 26 (D): N 120.360 120.360 117.388 2.972 RESID 26 (D): HA 4.610 4.610 4.628 -0.018 RESID 26 (D): C 177.320 177.320 178.157 -0.837 RESID 26 (D): CA 55.980 55.980 55.717 0.263 RESID 26 (D): CB 39.240 39.240 40.873 -1.633 RESID 26 (D): H 7.100 7.100 8.200 -1.100 RESID 27 (I): N 120.730 120.730 120.092 0.638 RESID 27 (I): C 177.470 177.470 177.305 0.165 RESID 27 (I): CA 65.110 65.110 62.600 2.510 RESID 27 (I): CB 35.840 35.840 36.491 -0.651 RESID 27 (I): H 7.950 7.950 8.065 -0.115 RESID 28 (R): N 118.340 118.340 120.281 -1.941 RESID 28 (R): C 178.150 178.150 178.460 -0.310 RESID 28 (R): CA 59.040 59.040 59.516 -0.476 RESID 28 (R): CB 28.910 28.910 29.831 -0.921 RESID 28 (R): H 8.640 8.640 8.042 0.598 RESID 29 (L): N 119.800 119.800 117.721 2.079 RESID 29 (L): HA 4.050 4.050 4.261 -0.211 RESID 29 (L): C 178.970 178.970 178.484 0.486 RESID 29 (L): CA 57.150 57.150 56.590 0.560 RESID 29 (L): CB 40.840 40.840 41.944 -1.104 RESID 29 (L): H 7.340 7.340 7.599 -0.259 RESID 30 (V): N 120.200 120.200 119.995 0.205 RESID 30 (V): HA 3.410 3.410 3.732 -0.322 RESID 30 (V): C 176.580 176.580 177.769 -1.189 RESID 30 (V): CA 66.490 66.490 66.291 0.199 RESID 30 (V): CB 30.390 30.390 31.773 -1.383 RESID 30 (V): H 7.930 7.930 7.343 0.587 RESID 31 (V): N 119.110 119.110 119.876 -0.766 RESID 31 (V): HA 3.210 3.210 3.726 -0.516 RESID 31 (V): C 177.750 177.750 177.934 -0.184 RESID 31 (V): CA 66.040 66.040 66.769 -0.730 RESID 31 (V): CB 29.870 29.870 31.244 -1.374 RESID 31 (V): H 8.520 8.520 7.956 0.564 RESID 32 (T): N 118.400 118.400 115.642 2.758 RESID 32 (T): C 175.680 175.680 176.370 -0.690 RESID 32 (T): CA 66.440 66.440 66.666 -0.226 RESID 32 (T): CB 67.470 67.470 68.459 -0.989 RESID 32 (T): H 8.220 8.220 7.518 0.702 RESID 33 (S): N 118.470 118.470 117.657 0.813 RESID 33 (S): HA 4.330 4.330 4.203 0.127 RESID 33 (S): C 175.560 175.560 176.422 -0.862 RESID 33 (S): CA 60.860 60.860 61.468 -0.608 RESID 33 (S): CB 62.720 62.720 62.879 -0.159 RESID 33 (S): H 7.820 7.820 7.742 0.078 RESID 34 (L): N 120.790 120.790 120.948 -0.158 RESID 34 (L): C 180.120 180.120 178.716 1.404 RESID 34 (L): CA 58.680 58.680 57.887 0.793 RESID 34 (L): CB 41.870 41.870 41.810 0.060 RESID 34 (L): H 8.940 8.940 7.502 1.438 RESID 35 (Q): N 117.680 117.680 117.253 0.427 RESID 35 (Q): HA 3.800 3.800 3.994 -0.194 RESID 35 (Q): C 176.160 176.160 178.639 -2.479 RESID 35 (Q): CA 58.910 58.910 57.441 1.469 RESID 35 (Q): CB 29.040 29.040 27.603 1.437 RESID 35 (Q): H 7.670 7.670 7.771 -0.101 RESID 36 (K): N 124.070 124.070 121.366 2.704 RESID 36 (K): HA 4.000 4.000 4.003 -0.003 RESID 36 (K): C 178.720 178.720 178.990 -0.270 RESID 36 (K): CA 59.100 59.100 59.315 -0.215 RESID 36 (K): CB 31.480 31.480 31.870 -0.390 RESID 36 (K): H 8.100 8.100 7.710 0.390 RESID 37 (V): N 120.470 120.470 119.448 1.022 RESID 37 (V): HA 3.420 3.420 3.660 -0.240 RESID 37 (V): C 176.250 176.250 177.882 -1.632 RESID 37 (V): CA 65.610 65.610 66.456 -0.846 RESID 37 (V): H 8.560 8.560 7.344 1.216 RESID 38 (L): N 119.990 119.990 120.169 -0.179 RESID 38 (L): C 176.920 176.920 178.585 -1.665 RESID 38 (L): CA 57.720 57.720 58.204 -0.484 RESID 38 (L): CB 41.040 41.040 41.011 0.029 RESID 38 (L): H 7.120 7.120 7.685 -0.565 RESID 39 (A): N 117.870 117.870 119.844 -1.974 RESID 39 (A): HA 3.780 3.780 3.829 -0.049 RESID 39 (A): C 177.770 177.770 179.234 -1.464 RESID 39 (A): CA 53.910 53.910 55.237 -1.327 RESID 39 (A): CB 17.370 17.370 18.012 -0.642 RESID 39 (A): H 7.540 7.540 8.037 -0.497 RESID 40 (K): N 117.340 117.340 118.246 -0.906 RESID 40 (K): HA 3.220 3.220 4.025 -0.805 RESID 40 (K): C 179.390 179.390 178.751 0.639 RESID 40 (K): CA 58.170 58.170 59.257 -1.087 RESID 40 (K): CB 29.750 29.750 32.549 -2.799 RESID 40 (K): H 7.760 7.760 7.984 -0.224 RESID 41 (E): N 119.510 119.510 120.805 -1.295 RESID 41 (E): HA 3.900 3.900 4.088 -0.188 RESID 41 (E): C 179.390 179.390 178.814 0.576 RESID 41 (E): CA 57.850 57.850 59.057 -1.208 RESID 41 (E): CB 28.720 28.720 29.211 -0.491 RESID 41 (E): H 8.810 8.810 7.973 0.837 RESID 42 (L): N 120.430 120.430 119.888 0.542 RESID 42 (L): HA 3.670 3.670 4.060 -0.390 RESID 42 (L): C 176.370 176.370 179.650 -3.280 RESID 42 (L): CA 57.650 57.650 57.935 -0.285 RESID 42 (L): CB 41.040 41.040 41.829 -0.789 RESID 42 (L): H 8.200 8.200 7.807 0.393 RESID 43 (A): N 117.000 117.000 120.558 -3.558 RESID 43 (A): HA 4.030 4.030 4.120 -0.090 RESID 43 (A): C 177.510 177.510 178.440 -0.930 RESID 43 (A): CA 53.130 53.130 54.462 -1.332 RESID 43 (A): CB 19.230 19.230 18.699 0.531 RESID 43 (A): H 7.850 7.850 8.115 -0.265 RESID 44 (T): N 107.520 107.520 106.769 0.751 RESID 44 (T): HA 4.370 4.370 4.449 -0.079 RESID 44 (T): C 174.160 174.160 174.223 -0.063 RESID 44 (T): CA 61.030 61.030 61.475 -0.445 RESID 44 (T): CB 69.200 69.200 69.849 -0.649 RESID 44 (T): H 7.570 7.570 7.643 -0.073 RESID 45 (T): N 120.020 120.020 113.782 6.238 RESID 45 (T): HA 4.170 4.170 4.123 0.047 RESID 45 (T): C 175.160 175.160 173.796 1.364 RESID 45 (T): CA 63.160 63.160 63.479 -0.319 RESID 45 (T): CB 68.750 68.750 67.288 1.462 RESID 45 (T): H 8.690 8.690 8.008 0.682 RESID 46 (G): N 108.110 108.110 107.679 0.431 RESID 46 (G): C 171.890 171.890 172.503 -0.613 RESID 46 (G): CA 44.600 44.600 44.118 0.482 RESID 46 (G): H 8.300 8.300 8.081 0.219 RESID 47 (E): N 115.320 115.320 119.393 -4.073 RESID 47 (E): HA 5.330 5.330 5.019 0.311 RESID 47 (E): C 173.280 173.280 175.070 -1.790 RESID 47 (E): CA 54.060 54.060 55.590 -1.530 RESID 47 (E): CB 32.280 32.280 33.107 -0.827 RESID 47 (E): H 7.210 7.210 8.251 -1.041 RESID 48 (V): N 118.460 118.460 125.374 -6.914 RESID 48 (V): HA 4.450 4.450 4.489 -0.039 RESID 48 (V): C 171.500 171.500 174.634 -3.134 RESID 48 (V): CA 60.080 60.080 61.011 -0.930 RESID 48 (V): CB 32.510 32.510 34.873 -2.363 RESID 48 (V): H 8.810 8.810 8.595 0.215 RESID 49 (R): N 129.960 129.960 125.748 4.212 RESID 49 (R): HA 4.700 4.700 4.917 -0.217 RESID 49 (R): C 173.520 173.520 175.669 -2.149 RESID 49 (R): CA 54.960 54.960 54.902 0.058 RESID 49 (R): CB 29.170 29.170 30.950 -1.780 RESID 49 (R): H 9.510 9.510 8.532 0.978 RESID 50 (L): N 129.550 129.550 124.369 5.181 RESID 50 (L): HA 4.440 4.440 4.685 -0.245 RESID 50 (L): C 171.890 171.890 177.105 -5.215 RESID 50 (L): CA 51.100 51.100 54.109 -3.009 RESID 50 (L): CB 41.740 41.740 43.287 -1.547 RESID 50 (L): H 8.960 8.960 8.788 0.172 RESID 51 (F): N 122.720 122.720 123.698 -0.978 RESID 51 (F): HA 3.750 3.750 4.321 -0.571 RESID 51 (F): C 173.520 173.520 176.159 -2.639 RESID 51 (F): CA 59.750 59.750 59.788 -0.037 RESID 51 (F): CB 36.610 36.610 38.855 -2.245 RESID 51 (F): H 7.960 7.960 8.674 -0.714 RESID 52 (D): N 122.670 122.670 124.427 -1.757 RESID 52 (D): HA 5.070 5.070 4.140 0.930 RESID 52 (D): C 175.160 175.160 176.990 -1.830 RESID 52 (D): CA 53.380 53.380 55.733 -2.353 RESID 52 (D): CB 39.950 39.950 39.547 0.403 RESID 52 (D): H 8.690 8.690 8.246 0.444 RESID 53 (I): N 121.190 121.190 118.495 2.695 RESID 53 (I): HA 3.980 3.980 3.754 0.226 RESID 53 (I): C 174.950 174.950 176.617 -1.667 RESID 53 (I): CA 63.530 63.530 63.402 0.128 RESID 53 (I): CB 37.000 37.000 38.178 -1.178 RESID 53 (I): H 8.710 8.710 7.856 0.854 RESID 54 (G): N 101.400 101.400 105.476 -4.076 RESID 54 (G): C 169.840 169.840 171.939 -2.099 RESID 54 (G): CA 43.740 43.740 44.361 -0.621 RESID 54 (G): H 6.690 6.690 7.681 -0.991 RESID 55 (K): N 119.440 119.440 119.485 -0.045 RESID 55 (K): HA 4.930 4.930 5.687 -0.757 RESID 55 (K): C 174.340 174.340 175.316 -0.976 RESID 55 (K): CA 54.190 54.190 54.276 -0.087 RESID 55 (K): CB 33.660 33.660 36.194 -2.534 RESID 55 (K): H 8.110 8.110 8.196 -0.086 RESID 56 (F): N 128.540 128.540 122.475 6.065 RESID 56 (F): HA 5.170 5.170 5.303 -0.133 RESID 56 (F): C 174.040 174.040 175.135 -1.095 RESID 56 (F): CA 56.140 56.140 57.753 -1.613 RESID 56 (F): CB 41.100 41.100 40.925 0.175 RESID 56 (F): H 9.420 9.420 8.542 0.878 RESID 57 (K): N 120.820 120.820 119.494 1.326 RESID 57 (K): HA 5.030 5.030 4.948 0.082 RESID 57 (K): C 173.280 173.280 174.225 -0.945 RESID 57 (K): CA 54.190 54.190 54.963 -0.773 RESID 57 (K): CB 36.420 36.420 36.047 0.373 RESID 57 (K): H 9.060 9.060 9.126 -0.066 RESID 58 (L): N 125.690 125.690 119.597 6.093 RESID 58 (L): HA 4.950 4.950 5.293 -0.343 RESID 58 (L): C 175.180 175.180 177.285 -2.105 RESID 58 (L): CA 52.890 52.890 53.859 -0.970 RESID 58 (L): CB 42.320 42.320 44.952 -2.632 RESID 58 (L): H 8.420 8.420 8.379 0.041 RESID 59 (V): N 125.770 125.770 121.806 3.964 RESID 59 (V): HA 4.540 4.540 4.408 0.132 RESID 59 (V): C 174.690 174.690 175.094 -0.404 RESID 59 (V): CA 59.780 59.780 61.837 -2.057 RESID 59 (V): CB 32.950 32.950 33.108 -0.158 RESID 59 (V): H 9.260 9.260 9.026 0.234 RESID 60 (T): N 119.180 119.180 120.594 -1.414 RESID 60 (T): C 174.250 174.250 173.137 1.113 RESID 60 (T): CA 60.740 60.740 60.564 0.176 RESID 60 (T): CB 65.260 65.260 70.228 -4.968 RESID 60 (T): H 8.480 8.480 8.304 0.176 RESID 61 (T): N 117.840 117.840 118.012 -0.172 RESID 61 (T): C 173.550 173.550 173.525 0.025 RESID 61 (T): CA 59.290 59.290 60.891 -1.601 RESID 61 (T): H 8.610 8.610 9.132 -0.522 RESID 62 (K): N 122.610 122.610 124.424 -1.814 RESID 62 (K): HA 4.480 4.480 4.585 -0.105 RESID 62 (K): CA 53.750 53.750 54.317 -0.567 RESID 62 (K): H 8.380 8.380 8.384 -0.004 RESID 63 (P): C 176.780 176.780 176.703 0.077 RESID 64 (R): N 116.830 116.830 119.193 -2.363 RESID 64 (R): C 177.070 177.070 174.984 2.086 RESID 64 (R): CA 57.230 57.230 55.509 1.721 RESID 64 (R): H 8.130 8.130 8.665 -0.535 RESID 65 (T): N 127.240 127.240 114.590 12.650 RESID 65 (T): C 173.780 173.780 173.982 -0.202 RESID 65 (T): CA 60.680 60.680 59.894 0.786 RESID 65 (T): H 7.370 7.370 8.433 -1.063 RESID 66 (G): N 112.840 112.840 109.404 3.436 RESID 66 (G): C 171.630 171.630 172.238 -0.608 RESID 66 (G): CA 43.610 43.610 44.642 -1.032 RESID 66 (G): H 8.760 8.760 7.952 0.808 RESID 67 (I): N 119.560 119.560 118.406 1.154 RESID 67 (I): C 175.110 175.110 174.219 0.891 RESID 67 (I): CA 58.220 58.220 59.573 -1.353 RESID 67 (I): H 8.310 8.310 8.267 0.043 RESID 68 (N): N 127.190 127.190 124.096 3.094 RESID 68 (N): CA 49.840 49.840 52.625 -2.785 RESID 68 (N): H 8.750 8.750 8.777 -0.027 RESID 70 (K): N 128.540 128.540 118.942 9.598 RESID 70 (K): HA 4.530 4.530 4.341 0.189 RESID 70 (K): CA 57.270 57.270 57.235 0.035 RESID 70 (K): H 8.870 8.870 8.356 0.514 RESID 71 (T): C 174.770 174.770 173.037 1.733 RESID 71 (T): CA 60.650 60.650 60.515 0.135 RESID 72 (K): N 116.540 116.540 122.925 -6.385 RESID 72 (K): C 174.500 174.500 175.935 -1.435 RESID 72 (K): CA 56.710 56.710 57.264 -0.554 RESID 72 (K): H 8.450 8.450 8.569 -0.119 RESID 73 (Q): N 117.620 117.620 122.103 -4.483 RESID 73 (Q): HA 4.200 4.200 4.455 -0.255 RESID 73 (Q): C 174.700 174.700 174.360 0.340 RESID 73 (Q): CA 54.250 54.250 55.159 -0.909 RESID 73 (Q): H 7.600 7.600 8.090 -0.490 RESID 74 (K): N 122.530 122.530 123.589 -1.059 RESID 74 (K): C 175.840 175.840 175.571 0.269 RESID 74 (K): CA 55.900 55.900 57.616 -1.716 RESID 74 (K): H 8.500 8.500 8.523 -0.023 RESID 75 (I): N 121.120 121.120 123.998 -2.878 RESID 75 (I): HA 4.440 4.440 4.329 0.111 RESID 75 (I): C 174.000 174.000 174.420 -0.420 RESID 75 (I): CA 58.750 58.750 60.924 -2.174 RESID 75 (I): H 8.480 8.480 8.515 -0.035 RESID 76 (Q): N 123.280 123.280 126.342 -3.062 RESID 76 (Q): C 174.000 174.000 174.643 -0.643 RESID 76 (Q): CA 54.220 54.220 54.936 -0.716 RESID 76 (Q): H 8.510 8.510 8.593 -0.083 RESID 77 (I): N 115.590 115.590 125.012 -9.422 RESID 77 (I): CA 60.710 60.710 59.013 1.697 RESID 77 (I): H 8.420 8.420 8.809 -0.389 RESID 78 (P): C 176.070 176.070 176.260 -0.190 RESID 79 (A): N 123.150 123.150 121.391 1.759 RESID 79 (A): HA 3.990 3.990 4.183 -0.193 RESID 79 (A): C 176.740 176.740 177.681 -0.941 RESID 79 (A): CA 51.670 51.670 52.681 -1.011 RESID 79 (A): CB 18.710 18.710 19.450 -0.740 RESID 79 (A): H 8.490 8.490 8.374 0.116 RESID 80 (G): N 109.540 109.540 108.107 1.433 RESID 80 (G): C 172.350 172.350 172.107 0.243 RESID 80 (G): CA 43.650 43.650 45.078 -1.427 RESID 80 (G): H 7.960 7.960 8.295 -0.335 RESID 81 (K): N 120.310 120.310 121.231 -0.921 RESID 81 (K): C 174.920 174.920 174.990 -0.070 RESID 81 (K): CA 54.330 54.330 54.701 -0.371 RESID 81 (K): H 8.330 8.330 8.213 0.117 RESID 82 (K): N 121.710 121.710 120.077 1.633 RESID 82 (K): HA 4.670 4.670 4.721 -0.051 RESID 82 (K): C 173.360 173.360 174.820 -1.460 RESID 82 (K): CA 53.910 53.910 55.055 -1.145 RESID 82 (K): CB 35.200 35.200 35.717 -0.517 RESID 82 (K): H 8.970 8.970 8.978 -0.008 RESID 83 (I): N 123.310 123.310 123.296 0.014 RESID 83 (I): HA 4.700 4.700 4.180 0.520 RESID 83 (I): C 173.820 173.820 176.067 -2.247 RESID 83 (I): CA 60.200 60.200 62.535 -2.335 RESID 83 (I): CB 37.960 37.960 38.460 -0.500 RESID 83 (I): H 8.470 8.470 8.693 -0.223 RESID 84 (K): N 127.190 127.190 127.206 -0.016 RESID 84 (K): HA 4.700 4.700 4.672 0.028 RESID 84 (K): C 173.770 173.770 174.095 -0.325 RESID 84 (K): CA 53.260 53.260 55.011 -1.751 RESID 84 (K): CB 35.070 35.070 36.606 -1.536 RESID 84 (K): H 9.160 9.160 8.905 0.255 RESID 85 (L): N 125.120 125.120 123.587 1.533 RESID 85 (L): HA 4.690 4.690 4.522 0.168 RESID 85 (L): C 175.520 175.520 175.799 -0.279 RESID 85 (L): CA 52.080 52.080 54.536 -2.456 RESID 85 (L): CB 43.670 43.670 44.606 -0.936 RESID 85 (L): H 8.620 8.620 8.451 0.169 RESID 86 (T): N 124.610 124.610 121.274 3.336 RESID 86 (T): HA 4.550 4.550 4.514 0.036 RESID 86 (T): C 174.770 174.770 173.549 1.221 RESID 86 (T): CA 60.440 60.440 61.053 -0.613 RESID 86 (T): CB 68.040 68.040 68.322 -0.282 RESID 86 (T): H 8.770 8.770 9.114 -0.344 RESID 87 (V): C 174.810 174.810 176.401 -1.591 RESID 87 (V): CA 63.170 63.170 61.629 1.541 RESID 88 (S): N 122.640 122.640 118.199 4.441 RESID 88 (S): HA 4.470 4.470 4.477 -0.007 RESID 88 (S): CA 56.790 56.790 57.952 -1.162 RESID 88 (S): H 8.330 8.330 8.466 -0.136 RESID 89 (K): C 176.560 176.560 178.103 -1.543 RESID 90 (I): N 117.640 117.640 120.119 -2.479 RESID 90 (I): HA 3.700 3.700 3.958 -0.258 RESID 90 (I): C 178.250 178.250 176.064 2.186 RESID 90 (I): CA 63.200 63.200 62.955 0.245 RESID 90 (I): CB 36.230 36.230 38.065 -1.835 RESID 90 (I): H 7.930 7.930 7.482 0.448 RESID 91 (L): N 121.350 121.350 117.962 3.388 RESID 91 (L): HA 4.210 4.210 4.635 -0.425 RESID 91 (L): C 177.410 177.410 175.953 1.457 RESID 91 (L): CA 56.750 56.750 54.658 2.092 RESID 91 (L): CB 39.561 39.561 42.758 -3.197 RESID 91 (L): H 7.380 7.380 7.546 -0.166 RESID 92 (T): N 113.940 113.940 113.132 0.808 RESID 92 (T): HA 3.670 3.670 4.541 -0.871 RESID 92 (T): C 176.170 176.170 173.159 3.011 RESID 92 (T): CA 66.150 66.150 62.035 4.115 RESID 92 (T): CB 66.950 66.950 69.352 -2.402 RESID 92 (T): H 7.780 7.780 7.992 -0.212 RESID 93 (D): N 121.580 121.580 121.236 0.344 RESID 93 (D): HA 4.360 4.360 4.877 -0.517 RESID 93 (D): C 178.020 178.020 175.366 2.654 RESID 93 (D): CA 56.140 56.140 53.995 2.145 RESID 93 (D): CB 38.730 38.730 42.613 -3.883 RESID 93 (D): H 8.790 8.790 7.575 1.215 RESID 94 (A): N 124.610 124.610 127.151 -2.541 RESID 94 (A): HA 4.130 4.130 3.919 0.211 RESID 94 (A): C 180.080 180.080 175.933 4.147 RESID 94 (A): CA 54.120 54.120 54.044 0.076 RESID 94 (A): CB 17.110 17.110 18.492 -1.382 RESID 94 (A): H 8.050 8.050 8.808 -0.758 RESID 95 (V): N 119.040 119.040 115.283 3.757 RESID 95 (V): HA 3.650 3.650 4.274 -0.624 RESID 95 (V): C 177.260 177.260 175.152 2.108 RESID 95 (V): CA 65.350 65.350 60.880 4.470 RESID 95 (V): CB 30.640 30.640 34.249 -3.609 RESID 95 (V): H 8.110 8.110 7.283 0.827 RESID 96 (D): N 119.550 119.550 123.398 -3.848 RESID 96 (D): HA 4.460 4.460 4.440 0.020 RESID 96 (D): C 176.710 176.710 175.797 0.913 RESID 96 (D): CA 55.790 55.790 56.704 -0.914 RESID 96 (D): CB 40.140 40.140 40.099 0.041 RESID 96 (D): H 7.970 7.970 8.796 -0.826 RESID 97 (S): N 112.600 112.600 116.350 -3.750 RESID 97 (S): HA 4.420 4.420 4.585 -0.165 RESID 97 (S): CA 58.290 58.290 58.867 -0.577 RESID 97 (S): CB 62.720 62.720 65.339 -2.619 RESID 97 (S): H 7.870 7.870 8.272 -0.402 RESID 98 (H): N 122.580 122.580 120.852 1.728 RESID 98 (H): HA 4.090 4.090 4.643 -0.553 RESID 98 (H): C 173.400 173.400 172.782 0.618 RESID 98 (H): CA 57.400 57.400 56.677 0.723 RESID 98 (H): CB 29.810 29.810 32.309 -2.499 RESID 98 (H): H 7.340 7.340 7.391 -0.051 N HA C CA CB H RESID 3 (K): -4.008 ----- 0.479 -1.046 ----- -0.340 RESID 4 (I): 1.384 -0.074 -0.217 -0.802 ----- 0.336 RESID 5 (K): -1.906 ----- -1.995 -1.342 ----- -0.087 RESID 6 (S): -1.278 ----- 0.107 -1.518 ----- -0.148 RESID 7 (L): 4.020 ----- 1.940 0.044 -2.029 0.633 RESID 8 (S): 8.747 -0.135 -1.438 -0.728 0.091 0.911 RESID 9 (A): -0.211 0.040 -0.228 0.290 ----- 0.187 RESID 10 (A): -2.558 ----- 0.651 -0.224 -1.263 0.155 RESID 11 (E): 0.123 -0.089 -0.643 -0.691 -0.395 -0.117 RESID 12 (Y): 5.808 ----- 1.493 -0.587 -1.034 1.254 RESID 13 (L): 1.934 0.482 -0.242 2.210 -0.543 1.103 RESID 14 (K): 1.911 0.011 -1.567 -0.221 -0.958 0.390 RESID 15 (E): -0.402 -0.202 1.837 1.097 -1.711 0.647 RESID 16 (M): -1.548 -0.152 2.696 4.658 3.627 0.546 RESID 17 (A): 5.685 0.081 1.113 0.446 -0.853 1.161 RESID 18 (D): 1.827 -0.028 -0.010 -0.111 -2.096 0.505 RESID 19 (E): -0.899 -0.158 0.513 0.209 -1.825 -0.182 RESID 20 (T): -8.604 -0.518 0.836 1.381 2.050 -0.402 RESID 21 (N): -6.397 -0.458 -2.637 -0.065 -1.685 -0.340 RESID 22 (I): 1.660 0.001 -1.387 -2.896 -1.572 -0.058 RESID 23 (K): 3.128 -0.271 3.491 0.035 -1.724 0.737 RESID 24 (V): -1.784 ----- 0.486 2.345 -1.877 0.207 RESID 25 (Q): -1.842 ----- 0.999 0.790 -1.520 0.564 RESID 26 (D): 2.972 -0.018 -0.837 0.263 -1.633 -1.100 RESID 27 (I): 0.638 ----- 0.165 2.510 -0.651 -0.115 RESID 28 (R): -1.941 ----- -0.310 -0.476 -0.921 0.598 RESID 29 (L): 2.079 -0.211 0.486 0.560 -1.104 -0.259 RESID 30 (V): 0.205 -0.322 -1.189 0.199 -1.383 0.587 RESID 31 (V): -0.766 -0.516 -0.184 -0.730 -1.374 0.564 RESID 32 (T): 2.758 ----- -0.690 -0.226 -0.989 0.702 RESID 33 (S): 0.813 0.127 -0.862 -0.608 -0.159 0.078 RESID 34 (L): -0.158 ----- 1.404 0.793 0.060 1.438 RESID 35 (Q): 0.427 -0.194 -2.479 1.469 1.437 -0.101 RESID 36 (K): 2.704 -0.003 -0.270 -0.215 -0.390 0.390 RESID 37 (V): 1.022 -0.240 -1.632 -0.846 ----- 1.216 RESID 38 (L): -0.179 ----- -1.665 -0.484 0.029 -0.565 RESID 39 (A): -1.974 -0.049 -1.464 -1.327 -0.642 -0.497 RESID 40 (K): -0.906 -0.805 0.639 -1.087 -2.799 -0.224 RESID 41 (E): -1.295 -0.188 0.576 -1.208 -0.491 0.837 RESID 42 (L): 0.542 -0.390 -3.280 -0.285 -0.789 0.393 RESID 43 (A): -3.558 -0.090 -0.930 -1.332 0.531 -0.265 RESID 44 (T): 0.751 -0.079 -0.063 -0.445 -0.649 -0.073 RESID 45 (T): 6.238 0.047 1.364 -0.319 1.462 0.682 RESID 46 (G): 0.431 ----- -0.613 0.482 ----- 0.219 RESID 47 (E): -4.073 0.311 -1.790 -1.530 -0.827 -1.041 RESID 48 (V): -6.914 -0.039 -3.134 -0.930 -2.363 0.215 RESID 49 (R): 4.212 -0.217 -2.149 0.058 -1.780 0.978 RESID 50 (L): 5.181 -0.245 -5.215 -3.009 -1.547 0.172 RESID 51 (F): -0.978 -0.571 -2.639 -0.037 -2.245 -0.714 RESID 52 (D): -1.757 0.930 -1.830 -2.353 0.403 0.444 RESID 53 (I): 2.695 0.226 -1.667 0.128 -1.178 0.854 RESID 54 (G): -4.076 ----- -2.099 -0.621 ----- -0.991 RESID 55 (K): -0.045 -0.757 -0.976 -0.087 -2.534 -0.086 RESID 56 (F): 6.065 -0.133 -1.095 -1.613 0.175 0.878 RESID 57 (K): 1.326 0.082 -0.945 -0.773 0.373 -0.066 RESID 58 (L): 6.093 -0.343 -2.105 -0.970 -2.632 0.041 RESID 59 (V): 3.964 0.132 -0.404 -2.057 -0.158 0.234 RESID 60 (T): -1.414 ----- 1.113 0.176 -4.968 0.176 RESID 61 (T): -0.172 ----- 0.025 -1.601 ----- -0.522 RESID 62 (K): -1.814 -0.105 ----- -0.567 ----- -0.004 RESID 63 (P): ----- ----- 0.077 ----- ----- ----- RESID 64 (R): -2.363 ----- 2.086 1.721 ----- -0.535 RESID 65 (T): 12.650 ----- -0.202 0.786 ----- -1.063 RESID 66 (G): 3.436 ----- -0.608 -1.032 ----- 0.808 RESID 67 (I): 1.154 ----- 0.891 -1.353 ----- 0.043 RESID 68 (N): 3.094 ----- ----- -2.785 ----- -0.027 RESID 70 (K): 9.598 0.189 ----- 0.035 ----- 0.514 RESID 71 (T): ----- ----- 1.733 0.135 ----- ----- RESID 72 (K): -6.385 ----- -1.435 -0.554 ----- -0.119 RESID 73 (Q): -4.483 -0.255 0.340 -0.909 ----- -0.490 RESID 74 (K): -1.059 ----- 0.269 -1.716 ----- -0.023 RESID 75 (I): -2.878 0.111 -0.420 -2.174 ----- -0.035 RESID 76 (Q): -3.062 ----- -0.643 -0.716 ----- -0.083 RESID 77 (I): -9.422 ----- ----- 1.697 ----- -0.389 RESID 78 (P): ----- ----- -0.190 ----- ----- ----- RESID 79 (A): 1.759 -0.193 -0.941 -1.011 -0.740 0.116 RESID 80 (G): 1.433 ----- 0.243 -1.427 ----- -0.335 RESID 81 (K): -0.921 ----- -0.070 -0.371 ----- 0.117 RESID 82 (K): 1.633 -0.051 -1.460 -1.145 -0.517 -0.008 RESID 83 (I): 0.014 0.520 -2.247 -2.335 -0.500 -0.223 RESID 84 (K): -0.016 0.028 -0.325 -1.751 -1.536 0.255 RESID 85 (L): 1.533 0.168 -0.279 -2.456 -0.936 0.169 RESID 86 (T): 3.336 0.036 1.221 -0.613 -0.282 -0.344 RESID 87 (V): ----- ----- -1.591 1.541 ----- ----- RESID 88 (S): 4.441 -0.007 ----- -1.162 ----- -0.136 RESID 89 (K): ----- ----- -1.543 ----- ----- ----- RESID 90 (I): -2.479 -0.258 2.186 0.245 -1.835 0.448 RESID 91 (L): 3.388 -0.425 1.457 2.092 -3.197 -0.166 RESID 92 (T): 0.808 -0.871 3.011 4.115 -2.402 -0.212 RESID 93 (D): 0.344 -0.517 2.654 2.145 -3.883 1.215 RESID 94 (A): -2.541 0.211 4.147 0.076 -1.382 -0.758 RESID 95 (V): 3.757 -0.624 2.108 4.470 -3.609 0.827 RESID 96 (D): -3.848 0.020 0.913 -0.914 0.041 -0.826 RESID 97 (S): -3.750 -0.165 ----- -0.577 -2.619 -0.402 RESID 98 (H): 1.728 -0.553 0.618 0.723 -2.499 -0.051 DATA CS_STAT_INFO N RMS: 3.679 ppm Count: 91 Average Difference: -0.356 +/- 3.682 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 66 Average Difference: 0.093 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.593 ppm Count: 90 Average Difference: 0.199 +/- 1.590 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 93 Average Difference: 0.226 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 1.748 ppm Count: 65 Average Difference: 1.091 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 91 Average Difference: -0.116 +/- 0.561 ppm