For BMRB entry 25459: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 122.168 -1.818 RESID 12 (R): HA 4.270 4.270 4.467 -0.197 RESID 12 (R): C 177.000 177.000 176.545 0.455 RESID 12 (R): CA 56.540 56.540 55.540 1.000 RESID 12 (R): CB 30.550 30.550 30.798 -0.248 RESID 12 (R): H 8.158 8.158 8.432 -0.274 RESID 13 (E): N 120.740 120.740 123.431 -2.691 RESID 13 (E): HA 4.180 4.180 4.039 0.141 RESID 13 (E): C 176.890 176.890 176.787 0.103 RESID 13 (E): CA 57.510 57.510 58.015 -0.505 RESID 13 (E): CB 29.480 29.480 29.704 -0.224 RESID 13 (E): H 8.623 8.623 8.723 -0.100 RESID 14 (N): N 118.460 118.460 117.269 1.191 RESID 14 (N): HA 4.697 4.697 4.878 -0.181 RESID 14 (N): C 175.760 175.760 174.819 0.941 RESID 14 (N): CA 53.640 53.640 52.514 1.126 RESID 14 (N): CB 38.780 38.780 39.294 -0.514 RESID 14 (N): H 8.281 8.281 8.084 0.197 RESID 15 (L): N 121.630 121.630 119.633 1.997 RESID 15 (L): HA 4.174 4.174 4.772 -0.598 RESID 15 (L): C 177.510 177.510 176.634 0.876 RESID 15 (L): CA 55.820 55.820 53.868 1.952 RESID 15 (L): CB 42.230 42.230 42.541 -0.311 RESID 15 (L): H 7.987 7.987 8.375 -0.388 RESID 16 (Y): N 118.950 118.950 123.511 -4.561 RESID 16 (Y): HA 4.445 4.445 4.470 -0.025 RESID 16 (Y): C 176.240 176.240 174.480 1.760 RESID 16 (Y): CA 58.180 58.180 57.268 0.912 RESID 16 (Y): CB 38.540 38.540 36.834 1.706 RESID 16 (Y): H 7.930 7.930 8.458 -0.528 RESID 17 (F): N 120.450 120.450 124.437 -3.987 RESID 17 (F): HA 4.500 4.500 5.015 -0.515 RESID 17 (F): C 176.000 176.000 175.461 0.539 RESID 17 (F): CA 57.820 57.820 56.058 1.762 RESID 17 (F): CB 39.290 39.290 40.400 -1.110 RESID 17 (F): H 7.905 7.905 7.759 0.146 RESID 18 (Q): N 121.060 121.060 123.502 -2.442 RESID 18 (Q): HA 4.202 4.202 4.230 -0.028 RESID 18 (Q): C 176.650 176.650 175.807 0.843 RESID 18 (Q): CA 56.130 56.130 55.645 0.485 RESID 18 (Q): CB 28.920 28.920 27.886 1.034 RESID 18 (Q): H 8.108 8.108 8.967 -0.859 RESID 19 (G): N 108.550 108.550 110.470 -1.920 RESID 19 (G): C 174.300 174.300 172.593 1.707 RESID 19 (G): CA 45.480 45.480 45.178 0.302 RESID 19 (G): H 7.992 7.992 7.492 0.500 RESID 21 (M): N 120.770 120.770 124.416 -3.646 RESID 21 (M): HA 4.209 4.209 4.721 -0.512 RESID 21 (M): C 175.130 175.130 175.624 -0.494 RESID 21 (M): CA 55.080 55.080 55.358 -0.278 RESID 21 (M): CB 32.990 32.990 34.527 -1.537 RESID 21 (M): H 7.862 7.862 8.307 -0.445 RESID 22 (A): N 125.190 125.190 127.597 -2.407 RESID 22 (A): HA 4.295 4.295 4.379 -0.084 RESID 22 (A): C 177.160 177.160 176.701 0.459 RESID 22 (A): CA 51.430 51.430 51.863 -0.433 RESID 22 (A): CB 18.380 18.380 17.761 0.619 RESID 22 (A): H 8.020 8.020 8.440 -0.420 RESID 23 (W): N 121.410 121.410 126.343 -4.933 RESID 23 (W): HA 4.700 4.700 4.493 0.207 RESID 23 (W): C 177.300 177.300 176.438 0.862 RESID 23 (W): CA 57.330 57.330 57.251 0.079 RESID 23 (W): CB 30.760 30.760 30.078 0.681 RESID 23 (W): H 7.831 7.831 8.152 -0.321 RESID 24 (K): N 123.240 123.240 118.528 4.712 RESID 24 (K): HA 4.672 4.672 4.588 0.084 RESID 24 (K): C 177.240 177.240 177.818 -0.578 RESID 24 (K): CA 55.310 55.310 54.597 0.713 RESID 24 (K): CB 33.570 33.570 34.004 -0.434 RESID 24 (K): H 8.127 8.127 7.976 0.151 RESID 25 (D): N 119.330 119.330 119.806 -0.476 RESID 25 (D): HA 4.509 4.509 4.776 -0.267 RESID 25 (D): C 177.380 177.380 175.985 1.395 RESID 25 (D): CA 58.600 58.600 56.973 1.627 RESID 25 (D): CB 43.580 43.580 42.106 1.474 RESID 25 (D): H 8.268 8.268 8.462 -0.194 RESID 26 (C): N 113.790 113.790 116.652 -2.862 RESID 26 (C): HA 5.446 5.446 4.908 0.538 RESID 26 (C): C 175.350 175.350 173.100 2.250 RESID 26 (C): CA 52.180 52.180 58.021 -5.841 RESID 26 (C): CB 38.460 38.460 31.184 7.276 RESID 26 (C): H 8.859 8.859 8.362 0.497 RESID 27 (I): N 123.520 123.520 121.788 1.732 RESID 27 (I): HA 4.655 4.655 4.586 0.069 RESID 27 (I): C 174.910 174.910 173.208 1.702 RESID 27 (I): CA 60.080 60.080 59.635 0.445 RESID 27 (I): CB 40.130 40.130 41.704 -1.574 RESID 27 (I): H 9.092 9.092 9.140 -0.048 RESID 28 (I): N 128.950 128.950 128.876 0.074 RESID 28 (I): HA 5.081 5.081 5.115 -0.034 RESID 28 (I): C 175.610 175.610 174.820 0.790 RESID 28 (I): CA 57.920 57.920 58.147 -0.227 RESID 28 (I): CB 38.860 38.860 38.530 0.330 RESID 28 (I): H 9.102 9.102 8.828 0.274 RESID 29 (Q): N 125.250 125.250 126.071 -0.821 RESID 29 (Q): HA 4.767 4.767 4.979 -0.212 RESID 29 (Q): C 173.960 173.960 175.240 -1.280 RESID 29 (Q): CA 55.150 55.150 54.609 0.541 RESID 29 (Q): CB 31.780 31.780 32.241 -0.461 RESID 29 (Q): H 9.207 9.207 9.268 -0.061 RESID 30 (R): N 122.860 122.860 123.106 -0.246 RESID 30 (R): HA 5.352 5.352 4.967 0.385 RESID 30 (R): C 174.370 174.370 175.471 -1.101 RESID 30 (R): CA 53.970 53.970 55.510 -1.540 RESID 30 (R): CB 34.690 34.690 31.815 2.875 RESID 30 (R): H 8.345 8.345 9.064 -0.719 RESID 31 (Y): N 129.000 129.000 126.461 2.539 RESID 31 (Y): HA 5.082 5.082 4.945 0.137 RESID 31 (Y): C 176.100 176.100 175.460 0.640 RESID 31 (Y): CA 57.150 57.150 57.334 -0.184 RESID 31 (Y): CB 40.840 40.840 39.511 1.329 RESID 31 (Y): H 10.000 10.000 9.737 0.263 RESID 32 (K): N 123.100 123.100 125.265 -2.165 RESID 32 (K): HA 4.541 4.541 4.744 -0.203 RESID 32 (K): C 175.920 175.920 176.678 -0.758 RESID 32 (K): CA 56.330 56.330 55.253 1.077 RESID 32 (K): CB 35.680 35.680 33.793 1.887 RESID 32 (K): H 8.819 8.819 8.765 0.054 RESID 33 (D): N 125.570 125.570 125.106 0.464 RESID 33 (D): HA 4.311 4.311 4.370 -0.059 RESID 33 (D): C 176.370 176.370 176.289 0.081 RESID 33 (D): CA 55.850 55.850 55.419 0.431 RESID 33 (D): CB 39.770 39.770 39.629 0.141 RESID 33 (D): H 9.108 9.108 9.317 -0.209 RESID 34 (G): N 104.450 104.450 104.979 -0.529 RESID 34 (G): C 173.610 173.610 173.869 -0.259 RESID 34 (G): CA 45.660 45.660 45.354 0.306 RESID 34 (G): H 8.576 8.576 8.647 -0.071 RESID 35 (D): N 119.510 119.510 118.427 1.083 RESID 35 (D): HA 5.075 5.075 4.929 0.146 RESID 35 (D): C 175.890 175.890 174.375 1.515 RESID 35 (D): CA 52.610 52.610 52.279 0.331 RESID 35 (D): CB 43.860 43.860 43.597 0.263 RESID 35 (D): H 7.727 7.727 7.904 -0.177 RESID 36 (V): N 122.140 122.140 121.025 1.115 RESID 36 (V): HA 3.673 3.673 3.859 -0.186 RESID 36 (V): C 175.940 175.940 175.190 0.750 RESID 36 (V): CA 63.640 63.640 62.753 0.887 RESID 36 (V): CB 31.510 31.510 32.467 -0.957 RESID 36 (V): H 8.709 8.709 8.159 0.550 RESID 37 (N): N 127.390 127.390 126.215 1.175 RESID 37 (N): HA 4.781 4.781 4.697 0.084 RESID 37 (N): C 174.940 174.940 175.037 -0.097 RESID 37 (N): CA 53.900 53.900 54.080 -0.180 RESID 37 (N): CB 41.840 41.840 40.152 1.688 RESID 37 (N): H 9.259 9.259 8.865 0.394 RESID 38 (N): N 115.230 115.230 117.362 -2.132 RESID 38 (N): HA 4.694 4.694 5.318 -0.624 RESID 38 (N): C 172.760 172.760 173.627 -0.867 RESID 38 (N): CA 52.640 52.640 52.499 0.141 RESID 38 (N): CB 43.820 43.820 42.611 1.209 RESID 38 (N): H 7.836 7.836 7.586 0.250 RESID 39 (I): N 117.770 117.770 121.195 -3.425 RESID 39 (I): HA 4.747 4.747 4.447 0.300 RESID 39 (I): C 173.850 173.850 174.961 -1.111 RESID 39 (I): CA 59.720 59.720 60.854 -1.134 RESID 39 (I): CB 40.800 40.800 39.217 1.583 RESID 39 (I): H 7.927 7.927 8.505 -0.578 RESID 40 (Y): N 122.940 122.940 126.733 -3.793 RESID 40 (Y): HA 4.828 4.828 4.921 -0.093 RESID 40 (Y): C 174.790 174.790 174.676 0.114 RESID 40 (Y): CA 55.620 55.620 56.281 -0.661 RESID 40 (Y): CB 41.480 41.480 42.861 -1.381 RESID 40 (Y): H 9.170 9.170 9.068 0.102 RESID 41 (T): N 113.390 113.390 114.989 -1.599 RESID 41 (T): HA 5.329 5.329 4.655 0.674 RESID 41 (T): C 172.180 172.180 172.448 -0.268 RESID 41 (T): CA 59.080 59.080 60.981 -1.901 RESID 41 (T): CB 72.020 72.020 70.200 1.820 RESID 41 (T): H 8.675 8.675 8.328 0.347 RESID 42 (A): N 124.640 124.640 128.397 -3.757 RESID 42 (A): HA 4.477 4.477 4.788 -0.311 RESID 42 (A): C 175.610 175.610 174.970 0.640 RESID 42 (A): CA 51.360 51.360 50.762 0.598 RESID 42 (A): CB 24.130 24.130 22.811 1.319 RESID 42 (A): H 7.974 7.974 8.894 -0.920 RESID 43 (N): N 120.450 120.450 119.796 0.654 RESID 43 (N): HA 5.063 5.063 4.953 0.110 RESID 43 (N): C 173.950 173.950 175.006 -1.056 RESID 43 (N): CA 51.510 51.510 52.543 -1.033 RESID 43 (N): CB 39.340 39.340 40.528 -1.188 RESID 43 (N): H 9.139 9.139 9.257 -0.118 RESID 44 (R): N 115.130 115.130 119.861 -4.731 RESID 44 (R): HA 3.639 3.639 3.923 -0.284 RESID 44 (R): C 178.050 178.050 175.430 2.620 RESID 44 (R): CA 57.180 57.180 56.794 0.386 RESID 44 (R): CB 31.960 31.960 29.497 2.463 RESID 44 (R): H 8.532 8.532 8.432 0.100 RESID 45 (N): N 118.470 118.470 118.474 -0.004 RESID 45 (N): HA 4.425 4.425 4.115 0.310 RESID 45 (N): C 174.380 174.380 173.742 0.638 RESID 45 (N): CA 54.540 54.540 54.228 0.312 RESID 45 (N): CB 36.530 36.530 37.161 -0.631 RESID 45 (N): H 7.821 7.821 8.387 -0.566 RESID 46 (E): N 118.810 118.810 119.748 -0.938 RESID 46 (E): HA 4.592 4.592 4.589 0.003 RESID 46 (E): C 174.330 174.330 173.899 0.431 RESID 46 (E): CA 55.310 55.310 55.079 0.231 RESID 46 (E): CB 33.380 33.380 33.796 -0.416 RESID 46 (E): H 7.505 7.505 7.981 -0.476 RESID 47 (E): N 122.760 122.760 128.336 -5.576 RESID 47 (E): HA 5.284 5.284 5.219 0.065 RESID 47 (E): C 176.870 176.870 176.511 0.359 RESID 47 (E): CA 54.690 54.690 55.182 -0.492 RESID 47 (E): CB 32.040 32.040 30.868 1.172 RESID 47 (E): H 8.353 8.353 8.795 -0.442 RESID 48 (I): N 121.000 121.000 123.237 -2.237 RESID 48 (I): HA 4.782 4.782 4.756 0.026 RESID 48 (I): C 174.560 174.560 175.093 -0.533 RESID 48 (I): CA 59.590 59.590 59.751 -0.161 RESID 48 (I): CB 41.310 41.310 39.928 1.382 RESID 48 (I): H 9.274 9.274 8.996 0.278 RESID 49 (T): N 115.490 115.490 115.962 -0.472 RESID 49 (T): HA 4.994 4.994 5.023 -0.029 RESID 49 (T): C 174.710 174.710 173.645 1.065 RESID 49 (T): CA 61.030 61.030 61.926 -0.896 RESID 49 (T): CB 70.020 70.020 70.833 -0.813 RESID 49 (T): H 8.118 8.118 8.151 -0.033 RESID 50 (I): N 128.130 128.130 125.637 2.493 RESID 50 (I): HA 3.700 3.700 4.293 -0.593 RESID 50 (I): C 175.000 175.000 175.342 -0.342 RESID 50 (I): CA 60.900 60.900 60.706 0.195 RESID 50 (I): CB 39.580 39.580 38.990 0.590 RESID 50 (I): H 8.805 8.805 9.097 -0.292 RESID 51 (E): N 123.510 123.510 126.597 -3.087 RESID 51 (E): HA 3.604 3.604 3.778 -0.174 RESID 51 (E): C 175.570 175.570 174.845 0.725 RESID 51 (E): CA 58.490 58.490 57.220 1.270 RESID 51 (E): CB 26.490 26.490 28.188 -1.698 RESID 51 (E): H 8.829 8.829 9.106 -0.277 RESID 52 (E): N 117.480 117.480 110.143 7.337 RESID 52 (E): HA 4.121 4.121 3.888 0.233 RESID 52 (E): C 176.020 176.020 175.232 0.788 RESID 52 (E): CA 56.590 56.590 57.354 -0.764 RESID 52 (E): CB 29.040 29.040 27.983 1.057 RESID 52 (E): H 7.161 7.161 8.525 -1.364 RESID 53 (Y): N 122.990 122.990 120.010 2.980 RESID 53 (Y): HA 4.764 4.764 4.582 0.182 RESID 53 (Y): C 175.260 175.260 175.106 0.154 RESID 53 (Y): CA 56.180 56.180 55.457 0.723 RESID 53 (Y): CB 39.050 39.050 38.572 0.478 RESID 53 (Y): H 8.352 8.352 7.644 0.708 RESID 54 (K): N 122.720 122.720 125.068 -2.348 RESID 54 (K): HA 4.765 4.765 4.861 -0.096 RESID 54 (K): C 176.810 176.810 175.254 1.556 RESID 54 (K): CA 55.770 55.770 55.261 0.509 RESID 54 (K): CB 32.990 32.990 33.407 -0.417 RESID 54 (K): H 8.328 8.328 8.720 -0.392 RESID 55 (V): N 125.310 125.310 122.462 2.848 RESID 55 (V): HA 4.551 4.551 4.642 -0.091 RESID 55 (V): C 173.980 173.980 173.939 0.041 RESID 55 (V): CA 60.950 60.950 60.903 0.047 RESID 55 (V): CB 35.710 35.710 33.865 1.845 RESID 55 (V): H 8.924 8.924 8.838 0.086 RESID 56 (F): N 127.450 127.450 129.508 -2.058 RESID 56 (F): HA 4.918 4.918 5.016 -0.098 RESID 56 (F): C 174.240 174.240 174.012 0.228 RESID 56 (F): CA 57.310 57.310 55.666 1.644 RESID 56 (F): CB 41.680 41.680 40.891 0.789 RESID 56 (F): H 9.064 9.064 9.177 -0.113 RESID 57 (V): N 130.280 130.280 129.154 1.126 RESID 57 (V): HA 4.068 4.068 4.107 -0.039 RESID 57 (V): C 175.310 175.310 174.308 1.002 RESID 57 (V): CA 61.770 61.770 61.203 0.567 RESID 57 (V): CB 31.720 31.720 32.275 -0.555 RESID 57 (V): H 7.908 7.908 8.784 -0.876 RESID 58 (N): N 124.480 124.480 125.293 -0.813 RESID 58 (N): HA 4.597 4.597 4.383 0.214 RESID 58 (N): C 177.610 177.610 176.508 1.102 RESID 58 (N): CA 51.560 51.560 51.371 0.189 RESID 58 (N): CB 38.890 38.890 40.660 -1.770 RESID 58 (N): H 7.886 7.886 8.003 -0.117 RESID 59 (E): N 115.500 115.500 120.680 -5.180 RESID 59 (E): HA 3.945 3.945 3.962 -0.017 RESID 59 (E): C 175.740 175.740 176.389 -0.649 RESID 59 (E): CA 58.570 58.570 59.089 -0.519 RESID 59 (E): CB 28.850 28.850 29.063 -0.213 RESID 59 (E): H 8.585 8.585 8.862 -0.277 RESID 60 (A): N 123.070 123.070 119.585 3.485 RESID 60 (A): HA 4.708 4.708 4.497 0.211 RESID 60 (A): C 175.810 175.810 176.477 -0.667 RESID 60 (A): CA 50.560 50.560 51.403 -0.843 RESID 60 (A): CB 18.390 18.390 18.625 -0.235 RESID 60 (A): H 7.730 7.730 7.722 0.008 RESID 61 (C): N 107.570 107.570 114.461 -6.891 RESID 61 (C): HA 3.784 3.784 3.896 -0.112 RESID 61 (C): C 172.820 172.820 173.232 -0.412 RESID 61 (C): CA 54.720 54.720 59.336 -4.616 RESID 61 (C): CB 31.330 31.330 23.616 7.714 RESID 61 (C): H 7.729 7.729 7.571 0.158 RESID 62 (H): N 115.360 115.360 119.995 -4.635 RESID 62 (H): HA 5.011 5.011 4.832 0.179 RESID 62 (H): C 172.730 172.730 172.954 -0.224 RESID 62 (H): CA 52.560 52.560 53.582 -1.022 RESID 62 (H): CB 29.740 29.740 32.542 -2.802 RESID 62 (H): H 7.800 7.800 7.560 0.240 RESID 63 (P): HA 5.142 5.142 4.798 0.344 RESID 63 (P): C 175.740 175.740 175.058 0.682 RESID 63 (P): CA 61.440 61.440 62.033 -0.593 RESID 63 (P): CB 32.460 32.460 32.969 -0.509 RESID 64 (Y): N 118.700 118.700 119.734 -1.034 RESID 64 (Y): HA 4.476 4.476 4.896 -0.420 RESID 64 (Y): C 174.610 174.610 173.854 0.756 RESID 64 (Y): CA 56.690 56.690 55.655 1.035 RESID 64 (Y): CB 41.930 41.930 41.634 0.296 RESID 64 (Y): H 8.805 8.805 8.722 0.083 RESID 65 (P): HA 4.481 4.481 4.756 -0.275 RESID 65 (P): C 173.360 173.360 175.475 -2.115 RESID 65 (P): CA 62.750 62.750 62.784 -0.034 RESID 65 (P): CB 34.420 34.420 33.261 1.159 RESID 66 (V): N 113.010 113.010 118.106 -5.096 RESID 66 (V): HA 3.847 3.847 3.731 0.116 RESID 66 (V): C 175.210 175.210 176.265 -1.055 RESID 66 (V): CA 63.900 63.900 63.816 0.084 RESID 66 (V): CB 32.870 32.870 31.703 1.167 RESID 66 (V): H 7.680 7.680 7.966 -0.286 RESID 67 (I): N 116.180 116.180 118.119 -1.939 RESID 67 (I): HA 4.832 4.832 4.818 0.014 RESID 67 (I): C 176.980 176.980 176.143 0.837 RESID 67 (I): CA 58.900 58.900 60.099 -1.199 RESID 67 (I): CB 39.170 39.170 38.778 0.392 RESID 67 (I): H 7.227 7.227 7.473 -0.246 RESID 68 (L): N 126.140 126.140 128.240 -2.100 RESID 68 (L): HA 4.341 4.341 4.515 -0.174 RESID 68 (L): C 178.170 178.170 177.101 1.069 RESID 68 (L): CA 53.050 53.050 52.904 0.146 RESID 68 (L): CB 40.450 40.450 41.807 -1.357 RESID 68 (L): H 8.492 8.492 8.441 0.051 RESID 69 (P): HA 4.237 4.237 4.226 0.011 RESID 69 (P): C 176.490 176.490 176.611 -0.121 RESID 69 (P): CA 65.130 65.130 64.547 0.583 RESID 69 (P): CB 31.700 31.700 31.563 0.137 RESID 70 (D): N 113.540 113.540 117.134 -3.594 RESID 70 (D): HA 4.538 4.538 4.492 0.046 RESID 70 (D): C 176.690 176.690 175.957 0.733 RESID 70 (D): CA 53.100 53.100 54.087 -0.987 RESID 70 (D): CB 39.400 39.400 40.720 -1.320 RESID 70 (D): H 7.138 7.138 7.837 -0.699 RESID 71 (K): N 111.520 111.520 117.555 -6.035 RESID 71 (K): HA 3.641 3.641 3.964 -0.323 RESID 71 (K): C 176.130 176.130 174.331 1.799 RESID 71 (K): CA 58.540 58.540 56.500 2.040 RESID 71 (K): CB 26.530 26.530 30.777 -4.247 RESID 71 (K): H 8.417 8.417 7.747 0.670 RESID 72 (S): N 117.210 117.210 114.675 2.535 RESID 72 (S): HA 4.725 4.725 4.754 -0.029 RESID 72 (S): C 172.220 172.220 173.704 -1.484 RESID 72 (S): CA 59.360 59.360 57.827 1.533 RESID 72 (S): CB 63.970 63.970 65.580 -1.610 RESID 72 (S): H 8.224 8.224 7.705 0.519 RESID 73 (V): N 119.690 119.690 125.618 -5.928 RESID 73 (V): HA 4.897 4.897 4.097 0.800 RESID 73 (V): C 176.110 176.110 174.488 1.622 RESID 73 (V): CA 61.030 61.030 62.022 -0.992 RESID 73 (V): CB 35.230 35.230 31.617 3.613 RESID 73 (V): H 8.652 8.652 9.141 -0.489 RESID 74 (L): N 125.700 125.700 130.218 -4.518 RESID 74 (L): HA 5.653 5.653 5.393 0.260 RESID 74 (L): C 176.930 176.930 176.690 0.240 RESID 74 (L): CA 52.900 52.900 53.874 -0.974 RESID 74 (L): CB 45.120 45.120 42.700 2.420 RESID 74 (L): H 9.384 9.384 8.797 0.587 RESID 75 (S): N 113.950 113.950 119.524 -5.574 RESID 75 (S): HA 4.643 4.643 4.680 -0.037 RESID 75 (S): C 173.860 173.860 173.641 0.219 RESID 75 (S): CA 56.870 56.870 56.823 0.047 RESID 75 (S): CB 65.770 65.770 64.926 0.844 RESID 75 (S): H 8.779 8.779 9.142 -0.363 RESID 76 (G): N 112.190 112.190 113.325 -1.135 RESID 76 (G): C 172.910 172.910 172.912 -0.002 RESID 76 (G): CA 45.230 45.230 44.438 0.792 RESID 76 (G): H 8.964 8.964 8.605 0.359 RESID 77 (D): N 117.990 117.990 124.634 -6.644 RESID 77 (D): HA 4.657 4.657 4.968 -0.311 RESID 77 (D): C 175.280 175.280 174.548 0.732 RESID 77 (D): CA 52.130 52.130 52.700 -0.570 RESID 77 (D): CB 44.440 44.440 45.970 -1.530 RESID 77 (D): H 8.510 8.510 8.873 -0.363 RESID 78 (F): N 121.600 121.600 118.285 3.315 RESID 78 (F): HA 5.148 5.148 4.553 0.595 RESID 78 (F): C 178.580 178.580 177.731 0.849 RESID 78 (F): CA 58.360 58.360 59.071 -0.711 RESID 78 (F): CB 40.100 40.100 39.727 0.373 RESID 78 (F): H 9.561 9.561 8.922 0.639 RESID 79 (T): N 121.410 121.410 119.693 1.717 RESID 79 (T): HA 3.844 3.844 3.949 -0.105 RESID 79 (T): C 176.650 176.650 176.156 0.494 RESID 79 (T): CA 65.310 65.310 66.585 -1.275 RESID 79 (T): CB 68.770 68.770 68.396 0.374 RESID 79 (T): H 9.131 9.131 8.433 0.698 RESID 80 (S): N 114.950 114.950 116.584 -1.634 RESID 80 (S): HA 4.296 4.296 4.296 0.000 RESID 80 (S): C 175.280 175.280 175.110 0.170 RESID 80 (S): CA 59.640 59.640 60.853 -1.213 RESID 80 (S): CB 63.090 63.090 62.664 0.426 RESID 80 (S): H 8.374 8.374 8.537 -0.163 RESID 81 (A): N 124.730 124.730 121.876 2.854 RESID 81 (A): HA 4.212 4.212 4.463 -0.251 RESID 81 (A): C 178.240 178.240 176.421 1.819 RESID 81 (A): CA 53.230 53.230 52.736 0.494 RESID 81 (A): CB 18.700 18.700 19.137 -0.437 RESID 81 (A): H 7.915 7.915 7.863 0.052 RESID 82 (Y): N 118.210 118.210 118.074 0.136 RESID 82 (Y): HA 4.391 4.391 4.662 -0.271 RESID 82 (Y): C 175.840 175.840 176.424 -0.584 RESID 82 (Y): CA 58.410 58.410 58.535 -0.125 RESID 82 (Y): CB 38.880 38.880 39.465 -0.585 RESID 82 (Y): H 7.761 7.761 7.629 0.132 RESID 83 (A): N 124.170 124.170 122.142 2.028 RESID 83 (A): HA 4.229 4.229 3.955 0.274 RESID 83 (A): C 177.310 177.310 177.607 -0.297 RESID 83 (A): CA 52.310 52.310 53.116 -0.806 RESID 83 (A): CB 19.650 19.650 19.168 0.482 RESID 83 (A): H 7.758 7.758 8.046 -0.288 RESID 84 (D): N 119.930 119.930 115.314 4.616 RESID 84 (D): HA 4.580 4.580 4.249 0.331 RESID 84 (D): C 176.440 176.440 176.012 0.428 RESID 84 (D): CA 54.280 54.280 55.509 -1.229 RESID 84 (D): CB 41.360 41.360 39.757 1.603 RESID 84 (D): H 8.095 8.095 8.160 -0.065 RESID 85 (D): N 120.680 120.680 117.576 3.104 RESID 85 (D): HA 4.599 4.599 4.746 -0.147 RESID 85 (D): C 176.470 176.470 176.418 0.052 RESID 85 (D): CA 54.280 54.280 55.839 -1.559 RESID 85 (D): CB 41.340 41.340 41.550 -0.210 RESID 85 (D): H 8.211 8.211 8.292 -0.081 RESID 86 (D): N 120.940 120.940 119.628 1.312 RESID 86 (D): HA 4.602 4.602 4.748 -0.146 RESID 86 (D): C 176.960 176.960 176.373 0.587 RESID 86 (D): CA 54.540 54.540 54.864 -0.324 RESID 86 (D): CB 41.300 41.300 42.105 -0.805 RESID 86 (D): H 8.284 8.284 8.135 0.149 RESID 87 (E): N 121.200 121.200 124.821 -3.621 RESID 87 (E): HA 4.329 4.329 4.367 -0.038 RESID 87 (E): C 177.110 177.110 175.768 1.342 RESID 87 (E): CA 56.740 56.740 56.440 0.301 RESID 87 (E): CB 30.010 30.010 28.862 1.148 RESID 87 (E): H 8.341 8.341 8.629 -0.288 RESID 88 (S): N 117.100 117.100 117.517 -0.417 RESID 88 (S): HA 4.467 4.467 4.454 0.013 RESID 88 (S): C 174.200 174.200 173.686 0.514 RESID 88 (S): CA 58.590 58.590 60.313 -1.723 RESID 88 (S): CB 63.930 63.930 63.855 0.075 RESID 88 (S): H 8.331 8.331 8.361 -0.030 N HA C CA CB H RESID 13 (E): -2.691 0.141 0.103 -0.505 -0.224 -0.100 RESID 14 (N): 1.191 -0.181 0.941 1.126 -0.514 0.197 RESID 15 (L): 1.997 -0.598 0.876 1.952 -0.311 -0.388 RESID 16 (Y): -4.561 -0.025 1.760 0.912 1.706 -0.528 RESID 17 (F): -3.987 -0.515 0.539 1.762 -1.110 0.146 RESID 18 (Q): -2.442 -0.028 0.843 0.485 1.034 -0.859 RESID 19 (G): -1.920 ----- 1.707 0.302 ----- 0.500 RESID 21 (M): -3.646 -0.512 -0.494 -0.278 -1.537 -0.445 RESID 22 (A): -2.407 -0.084 0.459 -0.433 0.619 -0.420 RESID 23 (W): -4.933 0.207 0.862 0.079 0.681 -0.321 RESID 24 (K): 4.712 0.084 -0.578 0.713 -0.434 0.151 RESID 25 (D): -0.476 -0.267 1.395 1.627 1.474 -0.194 RESID 26 (C): -2.862 0.538 2.250 -5.841 7.276 0.497 RESID 27 (I): 1.732 0.069 1.702 0.445 -1.574 -0.048 RESID 28 (I): 0.074 -0.034 0.790 -0.227 0.330 0.274 RESID 29 (Q): -0.821 -0.212 -1.280 0.541 -0.461 -0.061 RESID 30 (R): -0.246 0.385 -1.101 -1.540 2.875 -0.719 RESID 31 (Y): 2.539 0.137 0.640 -0.184 1.329 0.263 RESID 32 (K): -2.165 -0.203 -0.758 1.077 1.887 0.054 RESID 33 (D): 0.464 -0.059 0.081 0.431 0.141 -0.209 RESID 34 (G): -0.529 ----- -0.259 0.306 ----- -0.071 RESID 35 (D): 1.083 0.146 1.515 0.331 0.263 -0.177 RESID 36 (V): 1.115 -0.186 0.750 0.887 -0.957 0.550 RESID 37 (N): 1.175 0.084 -0.097 -0.180 1.688 0.394 RESID 38 (N): -2.132 -0.624 -0.867 0.141 1.209 0.250 RESID 39 (I): -3.425 0.300 -1.111 -1.134 1.583 -0.578 RESID 40 (Y): -3.793 -0.093 0.114 -0.661 -1.381 0.102 RESID 41 (T): -1.599 0.674 -0.268 -1.901 1.820 0.347 RESID 42 (A): -3.757 -0.311 0.640 0.598 1.319 -0.920 RESID 43 (N): 0.654 0.110 -1.056 -1.033 -1.188 -0.118 RESID 44 (R): -4.731 -0.284 2.620 0.386 2.463 0.100 RESID 45 (N): -0.004 0.310 0.638 0.312 -0.631 -0.566 RESID 46 (E): -0.938 0.003 0.431 0.231 -0.416 -0.476 RESID 47 (E): -5.576 0.065 0.359 -0.492 1.172 -0.442 RESID 48 (I): -2.237 0.026 -0.533 -0.161 1.382 0.278 RESID 49 (T): -0.472 -0.029 1.065 -0.896 -0.813 -0.033 RESID 50 (I): 2.493 -0.593 -0.342 0.195 0.590 -0.292 RESID 51 (E): -3.087 -0.174 0.725 1.270 -1.698 -0.277 RESID 52 (E): 7.337 0.233 0.788 -0.764 1.057 -1.364 RESID 53 (Y): 2.980 0.182 0.154 0.723 0.478 0.708 RESID 54 (K): -2.348 -0.096 1.556 0.509 -0.417 -0.392 RESID 55 (V): 2.848 -0.091 0.041 0.047 1.845 0.086 RESID 56 (F): -2.058 -0.098 0.228 1.644 0.789 -0.113 RESID 57 (V): 1.126 -0.039 1.002 0.567 -0.555 -0.876 RESID 58 (N): -0.813 0.214 1.102 0.189 -1.770 -0.117 RESID 59 (E): -5.180 -0.017 -0.649 -0.519 -0.213 -0.277 RESID 60 (A): 3.485 0.211 -0.667 -0.843 -0.235 0.008 RESID 61 (C): -6.891 -0.112 -0.412 -4.616 7.714 0.158 RESID 62 (H): -4.635 0.179 -0.224 -1.022 -2.802 0.240 RESID 63 (P): ----- 0.344 0.682 -0.593 -0.509 ----- RESID 64 (Y): -1.034 -0.420 0.756 1.035 0.296 0.083 RESID 65 (P): ----- -0.275 -2.115 -0.034 1.159 ----- RESID 66 (V): -5.096 0.116 -1.055 0.084 1.167 -0.286 RESID 67 (I): -1.939 0.014 0.837 -1.199 0.392 -0.246 RESID 68 (L): -2.100 -0.174 1.069 0.146 -1.357 0.051 RESID 69 (P): ----- 0.011 -0.121 0.583 0.137 ----- RESID 70 (D): -3.594 0.046 0.733 -0.987 -1.320 -0.699 RESID 71 (K): -6.035 -0.323 1.799 2.040 -4.247 0.670 RESID 72 (S): 2.535 -0.029 -1.484 1.533 -1.610 0.519 RESID 73 (V): -5.928 0.800 1.622 -0.992 3.613 -0.489 RESID 74 (L): -4.518 0.260 0.240 -0.974 2.420 0.587 RESID 75 (S): -5.574 -0.037 0.219 0.047 0.844 -0.363 RESID 76 (G): -1.135 ----- -0.002 0.792 ----- 0.359 RESID 77 (D): -6.644 -0.311 0.732 -0.570 -1.530 -0.363 RESID 78 (F): 3.315 0.595 0.849 -0.711 0.373 0.639 RESID 79 (T): 1.717 -0.105 0.494 -1.275 0.374 0.698 RESID 80 (S): -1.634 0.000 0.170 -1.213 0.426 -0.163 RESID 81 (A): 2.854 -0.251 1.819 0.494 -0.437 0.052 RESID 82 (Y): 0.136 -0.271 -0.584 -0.125 -0.585 0.132 RESID 83 (A): 2.028 0.274 -0.297 -0.806 0.482 -0.288 RESID 84 (D): 4.616 0.331 0.428 -1.229 1.603 -0.065 RESID 85 (D): 3.104 -0.147 0.052 -1.559 -0.210 -0.081 RESID 86 (D): 1.312 -0.146 0.587 -0.324 -0.805 0.149 RESID 87 (E): -3.621 -0.038 1.342 0.301 1.148 -0.288 RESID 88 (S): -0.417 0.013 0.514 -1.723 0.075 -0.030 DATA CS_STAT_INFO N RMS: 3.241 ppm Count: 73 Average Difference: 1.094 +/- 3.072 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 79 Average Difference: 0.006 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 76 Average Difference: -0.365 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 76 Average Difference: 0.128 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.822 ppm Count: 73 Average Difference: -0.372 +/- 1.796 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 73 Average Difference: 0.079 +/- 0.415 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 120.636 -0.286 RESID 12 (R): HA 4.270 4.270 4.512 -0.242 RESID 12 (R): C 177.000 177.000 175.816 1.184 RESID 12 (R): CA 56.540 56.540 55.684 0.855 RESID 12 (R): CB 30.550 30.550 30.975 -0.425 RESID 12 (R): H 8.158 8.158 8.252 -0.094 RESID 13 (E): N 120.740 120.740 120.460 0.280 RESID 13 (E): HA 4.180 4.180 4.068 0.112 RESID 13 (E): C 176.890 176.890 174.600 2.290 RESID 13 (E): CA 57.510 57.510 56.629 0.881 RESID 13 (E): CB 29.480 29.480 28.741 0.739 RESID 13 (E): H 8.623 8.623 8.856 -0.233 RESID 14 (N): N 118.460 118.460 118.136 0.324 RESID 14 (N): HA 4.697 4.697 5.102 -0.405 RESID 14 (N): C 175.760 175.760 174.080 1.680 RESID 14 (N): CA 53.640 53.640 52.712 0.928 RESID 14 (N): CB 38.780 38.780 40.339 -1.558 RESID 14 (N): H 8.281 8.281 8.111 0.170 RESID 15 (L): N 121.630 121.630 118.304 3.326 RESID 15 (L): HA 4.174 4.174 4.928 -0.754 RESID 15 (L): C 177.510 177.510 175.557 1.953 RESID 15 (L): CA 55.820 55.820 54.178 1.642 RESID 15 (L): CB 42.230 42.230 43.953 -1.722 RESID 15 (L): H 7.987 7.987 8.246 -0.259 RESID 16 (Y): N 118.950 118.950 121.465 -2.515 RESID 16 (Y): HA 4.445 4.445 4.529 -0.084 RESID 16 (Y): C 176.240 176.240 174.351 1.889 RESID 16 (Y): CA 58.180 58.180 58.089 0.091 RESID 16 (Y): CB 38.540 38.540 37.417 1.123 RESID 16 (Y): H 7.930 7.930 8.305 -0.375 RESID 17 (F): N 120.450 120.450 128.620 -8.170 RESID 17 (F): HA 4.500 4.500 4.616 -0.116 RESID 17 (F): C 176.000 176.000 174.308 1.692 RESID 17 (F): CA 57.820 57.820 57.314 0.506 RESID 17 (F): CB 39.290 39.290 40.482 -1.192 RESID 17 (F): H 7.905 7.905 7.920 -0.015 RESID 18 (Q): N 121.060 121.060 126.823 -5.763 RESID 18 (Q): HA 4.202 4.202 4.275 -0.073 RESID 18 (Q): C 176.650 176.650 174.005 2.645 RESID 18 (Q): CA 56.130 56.130 55.031 1.099 RESID 18 (Q): CB 28.920 28.920 28.934 -0.014 RESID 18 (Q): H 8.108 8.108 8.080 0.028 RESID 19 (G): N 108.550 108.550 112.241 -3.691 RESID 19 (G): C 174.300 174.300 172.758 1.542 RESID 19 (G): CA 45.480 45.480 45.590 -0.110 RESID 19 (G): H 7.992 7.992 8.342 -0.350 RESID 21 (M): N 120.770 120.770 123.026 -2.256 RESID 21 (M): HA 4.209 4.209 4.806 -0.597 RESID 21 (M): C 175.130 175.130 175.371 -0.241 RESID 21 (M): CA 55.080 55.080 53.894 1.186 RESID 21 (M): CB 32.990 32.990 30.844 2.146 RESID 21 (M): H 7.862 7.862 8.830 -0.968 RESID 22 (A): N 125.190 125.190 129.306 -4.116 RESID 22 (A): HA 4.295 4.295 4.742 -0.447 RESID 22 (A): C 177.160 177.160 176.144 1.016 RESID 22 (A): CA 51.430 51.430 51.856 -0.426 RESID 22 (A): CB 18.380 18.380 18.434 -0.054 RESID 22 (A): H 8.020 8.020 8.351 -0.331 RESID 23 (W): N 121.410 121.410 124.146 -2.736 RESID 23 (W): HA 4.700 4.700 5.035 -0.335 RESID 23 (W): C 177.300 177.300 175.980 1.320 RESID 23 (W): CA 57.330 57.330 56.037 1.293 RESID 23 (W): CB 30.760 30.760 31.217 -0.457 RESID 23 (W): H 7.831 7.831 8.371 -0.540 RESID 24 (K): N 123.240 123.240 120.205 3.035 RESID 24 (K): HA 4.672 4.672 4.540 0.132 RESID 24 (K): C 177.240 177.240 177.804 -0.564 RESID 24 (K): CA 55.310 55.310 55.047 0.263 RESID 24 (K): CB 33.570 33.570 33.066 0.504 RESID 24 (K): H 8.127 8.127 8.374 -0.247 RESID 25 (D): N 119.330 119.330 121.031 -1.701 RESID 25 (D): HA 4.509 4.509 4.589 -0.080 RESID 25 (D): C 177.380 177.380 176.195 1.185 RESID 25 (D): CA 58.600 58.600 57.503 1.097 RESID 25 (D): CB 43.580 43.580 41.151 2.429 RESID 25 (D): H 8.268 8.268 8.657 -0.389 RESID 26 (C): N 113.790 113.790 115.793 -2.003 RESID 26 (C): HA 5.446 5.446 4.997 0.449 RESID 26 (C): C 175.350 175.350 173.521 1.829 RESID 26 (C): CA 52.180 52.180 58.322 -6.142 RESID 26 (C): CB 38.460 38.460 30.509 7.951 RESID 26 (C): H 8.859 8.859 8.490 0.369 RESID 27 (I): N 123.520 123.520 123.019 0.501 RESID 27 (I): HA 4.655 4.655 4.693 -0.038 RESID 27 (I): C 174.910 174.910 173.418 1.492 RESID 27 (I): CA 60.080 60.080 59.716 0.364 RESID 27 (I): CB 40.130 40.130 41.680 -1.550 RESID 27 (I): H 9.092 9.092 9.204 -0.112 RESID 28 (I): N 128.950 128.950 129.383 -0.433 RESID 28 (I): HA 5.081 5.081 5.118 -0.037 RESID 28 (I): C 175.610 175.610 174.845 0.765 RESID 28 (I): CA 57.920 57.920 57.673 0.247 RESID 28 (I): CB 38.860 38.860 38.276 0.584 RESID 28 (I): H 9.102 9.102 9.052 0.050 RESID 29 (Q): N 125.250 125.250 126.983 -1.733 RESID 29 (Q): HA 4.767 4.767 4.666 0.101 RESID 29 (Q): C 173.960 173.960 174.816 -0.856 RESID 29 (Q): CA 55.150 55.150 54.951 0.199 RESID 29 (Q): CB 31.780 31.780 30.524 1.256 RESID 29 (Q): H 9.207 9.207 8.822 0.385 RESID 30 (R): N 122.860 122.860 126.171 -3.311 RESID 30 (R): HA 5.352 5.352 4.761 0.591 RESID 30 (R): C 174.370 174.370 174.834 -0.464 RESID 30 (R): CA 53.970 53.970 55.235 -1.265 RESID 30 (R): CB 34.690 34.690 31.665 3.025 RESID 30 (R): H 8.345 8.345 8.760 -0.415 RESID 31 (Y): N 129.000 129.000 128.243 0.757 RESID 31 (Y): HA 5.082 5.082 5.118 -0.036 RESID 31 (Y): C 176.100 176.100 174.893 1.207 RESID 31 (Y): CA 57.150 57.150 57.874 -0.724 RESID 31 (Y): CB 40.840 40.840 40.267 0.573 RESID 31 (Y): H 10.000 10.000 9.693 0.307 RESID 32 (K): N 123.100 123.100 123.676 -0.576 RESID 32 (K): HA 4.541 4.541 4.773 -0.232 RESID 32 (K): C 175.920 175.920 176.252 -0.332 RESID 32 (K): CA 56.330 56.330 54.358 1.972 RESID 32 (K): CB 35.680 35.680 35.000 0.680 RESID 32 (K): H 8.819 8.819 8.936 -0.117 RESID 33 (D): N 125.570 125.570 127.499 -1.929 RESID 33 (D): HA 4.311 4.311 4.373 -0.062 RESID 33 (D): C 176.370 176.370 176.215 0.155 RESID 33 (D): CA 55.850 55.850 55.797 0.053 RESID 33 (D): CB 39.770 39.770 39.983 -0.213 RESID 33 (D): H 9.108 9.108 9.100 0.008 RESID 34 (G): N 104.450 104.450 104.447 0.003 RESID 34 (G): C 173.610 173.610 173.824 -0.214 RESID 34 (G): CA 45.660 45.660 45.148 0.512 RESID 34 (G): H 8.576 8.576 8.643 -0.067 RESID 35 (D): N 119.510 119.510 119.841 -0.331 RESID 35 (D): HA 5.075 5.075 4.920 0.155 RESID 35 (D): C 175.890 175.890 174.780 1.110 RESID 35 (D): CA 52.610 52.610 52.694 -0.083 RESID 35 (D): CB 43.860 43.860 43.685 0.175 RESID 35 (D): H 7.727 7.727 7.822 -0.095 RESID 36 (V): N 122.140 122.140 120.823 1.317 RESID 36 (V): HA 3.673 3.673 3.455 0.218 RESID 36 (V): C 175.940 175.940 175.049 0.891 RESID 36 (V): CA 63.640 63.640 62.250 1.390 RESID 36 (V): CB 31.510 31.510 32.263 -0.753 RESID 36 (V): H 8.709 8.709 8.388 0.321 RESID 37 (N): N 127.390 127.390 128.616 -1.226 RESID 37 (N): HA 4.781 4.781 4.613 0.168 RESID 37 (N): C 174.940 174.940 175.104 -0.164 RESID 37 (N): CA 53.900 53.900 54.929 -1.029 RESID 37 (N): CB 41.840 41.840 39.484 2.356 RESID 37 (N): H 9.259 9.259 8.739 0.520 RESID 38 (N): N 115.230 115.230 117.105 -1.875 RESID 38 (N): HA 4.694 4.694 4.786 -0.092 RESID 38 (N): C 172.760 172.760 173.168 -0.408 RESID 38 (N): CA 52.640 52.640 51.965 0.675 RESID 38 (N): CB 43.820 43.820 41.719 2.101 RESID 38 (N): H 7.836 7.836 8.077 -0.241 RESID 39 (I): N 117.770 117.770 121.720 -3.950 RESID 39 (I): HA 4.747 4.747 4.139 0.608 RESID 39 (I): C 173.850 173.850 175.319 -1.469 RESID 39 (I): CA 59.720 59.720 60.558 -0.838 RESID 39 (I): CB 40.800 40.800 39.078 1.722 RESID 39 (I): H 7.927 7.927 8.230 -0.303 RESID 40 (Y): N 122.940 122.940 127.307 -4.367 RESID 40 (Y): HA 4.828 4.828 4.882 -0.054 RESID 40 (Y): C 174.790 174.790 175.154 -0.364 RESID 40 (Y): CA 55.620 55.620 55.956 -0.336 RESID 40 (Y): CB 41.480 41.480 42.576 -1.096 RESID 40 (Y): H 9.170 9.170 9.163 0.007 RESID 41 (T): N 113.390 113.390 115.431 -2.041 RESID 41 (T): HA 5.329 5.329 4.722 0.607 RESID 41 (T): C 172.180 172.180 172.454 -0.274 RESID 41 (T): CA 59.080 59.080 61.298 -2.218 RESID 41 (T): CB 72.020 72.020 70.137 1.883 RESID 41 (T): H 8.675 8.675 8.336 0.339 RESID 42 (A): N 124.640 124.640 128.867 -4.227 RESID 42 (A): HA 4.477 4.477 4.713 -0.236 RESID 42 (A): C 175.610 175.610 174.791 0.819 RESID 42 (A): CA 51.360 51.360 50.510 0.850 RESID 42 (A): CB 24.130 24.130 22.414 1.716 RESID 42 (A): H 7.974 7.974 8.846 -0.872 RESID 43 (N): N 120.450 120.450 116.884 3.566 RESID 43 (N): HA 5.063 5.063 4.944 0.119 RESID 43 (N): C 173.950 173.950 174.734 -0.784 RESID 43 (N): CA 51.510 51.510 52.441 -0.932 RESID 43 (N): CB 39.340 39.340 39.889 -0.549 RESID 43 (N): H 9.139 9.139 8.552 0.587 RESID 44 (R): N 115.130 115.130 119.707 -4.577 RESID 44 (R): HA 3.639 3.639 4.104 -0.465 RESID 44 (R): C 178.050 178.050 175.525 2.525 RESID 44 (R): CA 57.180 57.180 56.793 0.387 RESID 44 (R): CB 31.960 31.960 29.236 2.724 RESID 44 (R): H 8.532 8.532 8.643 -0.111 RESID 45 (N): N 118.470 118.470 116.658 1.812 RESID 45 (N): HA 4.425 4.425 4.211 0.214 RESID 45 (N): C 174.380 174.380 173.618 0.762 RESID 45 (N): CA 54.540 54.540 54.071 0.469 RESID 45 (N): CB 36.530 36.530 37.349 -0.819 RESID 45 (N): H 7.821 7.821 8.538 -0.717 RESID 46 (E): N 118.810 118.810 119.798 -0.988 RESID 46 (E): HA 4.592 4.592 4.628 -0.036 RESID 46 (E): C 174.330 174.330 174.496 -0.166 RESID 46 (E): CA 55.310 55.310 54.674 0.636 RESID 46 (E): CB 33.380 33.380 33.516 -0.136 RESID 46 (E): H 7.505 7.505 7.915 -0.410 RESID 47 (E): N 122.760 122.760 128.528 -5.768 RESID 47 (E): HA 5.284 5.284 5.166 0.118 RESID 47 (E): C 176.870 176.870 175.715 1.155 RESID 47 (E): CA 54.690 54.690 55.037 -0.347 RESID 47 (E): CB 32.040 32.040 30.563 1.477 RESID 47 (E): H 8.353 8.353 8.758 -0.405 RESID 48 (I): N 121.000 121.000 122.958 -1.958 RESID 48 (I): HA 4.782 4.782 4.696 0.086 RESID 48 (I): C 174.560 174.560 174.461 0.099 RESID 48 (I): CA 59.590 59.590 59.376 0.214 RESID 48 (I): CB 41.310 41.310 41.149 0.161 RESID 48 (I): H 9.274 9.274 9.173 0.101 RESID 49 (T): N 115.490 115.490 116.020 -0.530 RESID 49 (T): HA 4.994 4.994 5.144 -0.150 RESID 49 (T): C 174.710 174.710 173.600 1.110 RESID 49 (T): CA 61.030 61.030 61.825 -0.795 RESID 49 (T): CB 70.020 70.020 70.825 -0.805 RESID 49 (T): H 8.118 8.118 8.085 0.033 RESID 50 (I): N 128.130 128.130 126.577 1.553 RESID 50 (I): HA 3.700 3.700 4.044 -0.344 RESID 50 (I): C 175.000 175.000 175.159 -0.159 RESID 50 (I): CA 60.900 60.900 60.608 0.292 RESID 50 (I): CB 39.580 39.580 39.044 0.536 RESID 50 (I): H 8.805 8.805 9.112 -0.307 RESID 51 (E): N 123.510 123.510 128.200 -4.690 RESID 51 (E): HA 3.604 3.604 3.853 -0.249 RESID 51 (E): C 175.570 175.570 174.902 0.668 RESID 51 (E): CA 58.490 58.490 57.536 0.954 RESID 51 (E): CB 26.490 26.490 27.803 -1.313 RESID 51 (E): H 8.829 8.829 9.106 -0.277 RESID 52 (E): N 117.480 117.480 109.298 8.182 RESID 52 (E): HA 4.121 4.121 3.779 0.342 RESID 52 (E): C 176.020 176.020 175.421 0.599 RESID 52 (E): CA 56.590 56.590 57.322 -0.732 RESID 52 (E): CB 29.040 29.040 28.135 0.905 RESID 52 (E): H 7.161 7.161 8.419 -1.258 RESID 53 (Y): N 122.990 122.990 119.739 3.251 RESID 53 (Y): HA 4.764 4.764 4.549 0.215 RESID 53 (Y): C 175.260 175.260 175.157 0.103 RESID 53 (Y): CA 56.180 56.180 56.139 0.041 RESID 53 (Y): CB 39.050 39.050 38.562 0.488 RESID 53 (Y): H 8.352 8.352 7.636 0.716 RESID 54 (K): N 122.720 122.720 126.052 -3.332 RESID 54 (K): HA 4.765 4.765 4.784 -0.019 RESID 54 (K): C 176.810 176.810 175.204 1.606 RESID 54 (K): CA 55.770 55.770 55.734 0.036 RESID 54 (K): CB 32.990 32.990 33.049 -0.059 RESID 54 (K): H 8.328 8.328 8.771 -0.443 RESID 55 (V): N 125.310 125.310 126.627 -1.317 RESID 55 (V): HA 4.551 4.551 4.696 -0.145 RESID 55 (V): C 173.980 173.980 174.001 -0.021 RESID 55 (V): CA 60.950 60.950 60.669 0.281 RESID 55 (V): CB 35.710 35.710 34.014 1.696 RESID 55 (V): H 8.924 8.924 8.982 -0.058 RESID 56 (F): N 127.450 127.450 129.278 -1.828 RESID 56 (F): HA 4.918 4.918 5.095 -0.177 RESID 56 (F): C 174.240 174.240 173.962 0.278 RESID 56 (F): CA 57.310 57.310 55.287 2.023 RESID 56 (F): CB 41.680 41.680 41.210 0.470 RESID 56 (F): H 9.064 9.064 9.355 -0.291 RESID 57 (V): N 130.280 130.280 129.229 1.051 RESID 57 (V): HA 4.068 4.068 4.074 -0.006 RESID 57 (V): C 175.310 175.310 174.582 0.728 RESID 57 (V): CA 61.770 61.770 61.450 0.320 RESID 57 (V): CB 31.720 31.720 32.191 -0.471 RESID 57 (V): H 7.908 7.908 8.793 -0.885 RESID 58 (N): N 124.480 124.480 127.165 -2.685 RESID 58 (N): HA 4.597 4.597 4.247 0.350 RESID 58 (N): C 177.610 177.610 176.066 1.544 RESID 58 (N): CA 51.560 51.560 52.565 -1.005 RESID 58 (N): CB 38.890 38.890 40.416 -1.526 RESID 58 (N): H 7.886 7.886 8.453 -0.567 RESID 59 (E): N 115.500 115.500 119.061 -3.561 RESID 59 (E): HA 3.945 3.945 4.044 -0.099 RESID 59 (E): C 175.740 175.740 176.104 -0.364 RESID 59 (E): CA 58.570 58.570 58.849 -0.279 RESID 59 (E): CB 28.850 28.850 29.072 -0.222 RESID 59 (E): H 8.585 8.585 8.932 -0.347 RESID 60 (A): N 123.070 123.070 120.922 2.148 RESID 60 (A): HA 4.708 4.708 4.527 0.181 RESID 60 (A): C 175.810 175.810 176.801 -0.991 RESID 60 (A): CA 50.560 50.560 51.499 -0.939 RESID 60 (A): CB 18.390 18.390 18.543 -0.153 RESID 60 (A): H 7.730 7.730 7.826 -0.096 RESID 61 (C): N 107.570 107.570 116.565 -8.995 RESID 61 (C): HA 3.784 3.784 3.888 -0.104 RESID 61 (C): C 172.820 172.820 173.328 -0.508 RESID 61 (C): CA 54.720 54.720 59.198 -4.478 RESID 61 (C): CB 31.330 31.330 23.709 7.621 RESID 61 (C): H 7.729 7.729 7.348 0.381 RESID 62 (H): N 115.360 115.360 120.697 -5.337 RESID 62 (H): HA 5.011 5.011 4.714 0.297 RESID 62 (H): C 172.730 172.730 172.229 0.501 RESID 62 (H): CA 52.560 52.560 54.053 -1.493 RESID 62 (H): CB 29.740 29.740 32.926 -3.186 RESID 62 (H): H 7.800 7.800 7.662 0.138 RESID 63 (P): HA 5.142 5.142 4.652 0.490 RESID 63 (P): C 175.740 175.740 174.621 1.119 RESID 63 (P): CA 61.440 61.440 62.164 -0.724 RESID 63 (P): CB 32.460 32.460 32.480 -0.020 RESID 64 (Y): N 118.700 118.700 122.001 -3.301 RESID 64 (Y): HA 4.476 4.476 4.863 -0.387 RESID 64 (Y): C 174.610 174.610 173.891 0.719 RESID 64 (Y): CA 56.690 56.690 55.378 1.312 RESID 64 (Y): CB 41.930 41.930 40.808 1.122 RESID 64 (Y): H 8.805 8.805 8.921 -0.116 RESID 65 (P): HA 4.481 4.481 4.836 -0.355 RESID 65 (P): C 173.360 173.360 175.354 -1.994 RESID 65 (P): CA 62.750 62.750 62.413 0.337 RESID 65 (P): CB 34.420 34.420 33.553 0.867 RESID 66 (V): N 113.010 113.010 117.071 -4.061 RESID 66 (V): HA 3.847 3.847 3.773 0.074 RESID 66 (V): C 175.210 175.210 176.275 -1.065 RESID 66 (V): CA 63.900 63.900 64.164 -0.264 RESID 66 (V): CB 32.870 32.870 32.216 0.654 RESID 66 (V): H 7.680 7.680 8.160 -0.480 RESID 67 (I): N 116.180 116.180 118.717 -2.537 RESID 67 (I): HA 4.832 4.832 4.868 -0.036 RESID 67 (I): C 176.980 176.980 175.902 1.078 RESID 67 (I): CA 58.900 58.900 59.858 -0.958 RESID 67 (I): CB 39.170 39.170 38.420 0.750 RESID 67 (I): H 7.227 7.227 7.529 -0.302 RESID 68 (L): N 126.140 126.140 128.616 -2.476 RESID 68 (L): HA 4.341 4.341 4.459 -0.118 RESID 68 (L): C 178.170 178.170 176.840 1.330 RESID 68 (L): CA 53.050 53.050 52.976 0.074 RESID 68 (L): CB 40.450 40.450 41.807 -1.357 RESID 68 (L): H 8.492 8.492 8.506 -0.014 RESID 69 (P): HA 4.237 4.237 4.228 0.009 RESID 69 (P): C 176.490 176.490 176.391 0.099 RESID 69 (P): CA 65.130 65.130 64.939 0.191 RESID 69 (P): CB 31.700 31.700 31.489 0.211 RESID 70 (D): N 113.540 113.540 118.150 -4.610 RESID 70 (D): HA 4.538 4.538 4.461 0.077 RESID 70 (D): C 176.690 176.690 175.463 1.227 RESID 70 (D): CA 53.100 53.100 53.669 -0.569 RESID 70 (D): CB 39.400 39.400 40.918 -1.518 RESID 70 (D): H 7.138 7.138 7.678 -0.540 RESID 71 (K): N 111.520 111.520 117.950 -6.430 RESID 71 (K): HA 3.641 3.641 3.903 -0.262 RESID 71 (K): C 176.130 176.130 174.250 1.880 RESID 71 (K): CA 58.540 58.540 56.732 1.808 RESID 71 (K): CB 26.530 26.530 30.491 -3.961 RESID 71 (K): H 8.417 8.417 7.919 0.498 RESID 72 (S): N 117.210 117.210 114.575 2.635 RESID 72 (S): HA 4.725 4.725 5.158 -0.433 RESID 72 (S): C 172.220 172.220 173.852 -1.632 RESID 72 (S): CA 59.360 59.360 57.347 2.013 RESID 72 (S): CB 63.970 63.970 65.151 -1.181 RESID 72 (S): H 8.224 8.224 7.617 0.607 RESID 73 (V): N 119.690 119.690 126.893 -7.203 RESID 73 (V): HA 4.897 4.897 4.281 0.616 RESID 73 (V): C 176.110 176.110 174.237 1.873 RESID 73 (V): CA 61.030 61.030 61.963 -0.933 RESID 73 (V): CB 35.230 35.230 31.772 3.458 RESID 73 (V): H 8.652 8.652 9.221 -0.569 RESID 74 (L): N 125.700 125.700 130.331 -4.631 RESID 74 (L): HA 5.653 5.653 5.451 0.202 RESID 74 (L): C 176.930 176.930 176.439 0.491 RESID 74 (L): CA 52.900 52.900 53.303 -0.403 RESID 74 (L): CB 45.120 45.120 43.904 1.216 RESID 74 (L): H 9.384 9.384 8.705 0.679 RESID 75 (S): N 113.950 113.950 117.624 -3.674 RESID 75 (S): HA 4.643 4.643 4.828 -0.185 RESID 75 (S): C 173.860 173.860 173.962 -0.102 RESID 75 (S): CA 56.870 56.870 56.798 0.072 RESID 75 (S): CB 65.770 65.770 66.286 -0.516 RESID 75 (S): H 8.779 8.779 8.982 -0.203 RESID 76 (G): N 112.190 112.190 109.853 2.337 RESID 76 (G): C 172.910 172.910 172.952 -0.042 RESID 76 (G): CA 45.230 45.230 44.545 0.685 RESID 76 (G): H 8.964 8.964 8.574 0.390 RESID 77 (D): N 117.990 117.990 125.104 -7.114 RESID 77 (D): HA 4.657 4.657 4.975 -0.318 RESID 77 (D): C 175.280 175.280 174.755 0.525 RESID 77 (D): CA 52.130 52.130 52.842 -0.712 RESID 77 (D): CB 44.440 44.440 45.533 -1.093 RESID 77 (D): H 8.510 8.510 8.746 -0.236 RESID 78 (F): N 121.600 121.600 120.050 1.550 RESID 78 (F): HA 5.148 5.148 4.679 0.469 RESID 78 (F): C 178.580 178.580 177.646 0.934 RESID 78 (F): CA 58.360 58.360 59.259 -0.899 RESID 78 (F): CB 40.100 40.100 39.754 0.346 RESID 78 (F): H 9.561 9.561 8.932 0.629 RESID 79 (T): N 121.410 121.410 120.499 0.911 RESID 79 (T): HA 3.844 3.844 4.167 -0.323 RESID 79 (T): C 176.650 176.650 176.349 0.301 RESID 79 (T): CA 65.310 65.310 65.470 -0.160 RESID 79 (T): CB 68.770 68.770 68.550 0.220 RESID 79 (T): H 9.131 9.131 8.897 0.234 RESID 80 (S): N 114.950 114.950 118.459 -3.509 RESID 80 (S): HA 4.296 4.296 4.204 0.092 RESID 80 (S): C 175.280 175.280 174.948 0.332 RESID 80 (S): CA 59.640 59.640 60.889 -1.249 RESID 80 (S): CB 63.090 63.090 62.851 0.239 RESID 80 (S): H 8.374 8.374 8.497 -0.123 RESID 81 (A): N 124.730 124.730 120.629 4.101 RESID 81 (A): HA 4.212 4.212 4.459 -0.247 RESID 81 (A): C 178.240 178.240 176.788 1.452 RESID 81 (A): CA 53.230 53.230 51.921 1.309 RESID 81 (A): CB 18.700 18.700 19.068 -0.368 RESID 81 (A): H 7.915 7.915 7.695 0.220 RESID 82 (Y): N 118.210 118.210 118.053 0.157 RESID 82 (Y): HA 4.391 4.391 4.726 -0.335 RESID 82 (Y): C 175.840 175.840 175.167 0.673 RESID 82 (Y): CA 58.410 58.410 57.752 0.658 RESID 82 (Y): CB 38.880 38.880 41.016 -2.136 RESID 82 (Y): H 7.761 7.761 7.413 0.348 RESID 83 (A): N 124.170 124.170 119.774 4.396 RESID 83 (A): HA 4.229 4.229 3.701 0.528 RESID 83 (A): C 177.310 177.310 177.142 0.168 RESID 83 (A): CA 52.310 52.310 52.870 -0.560 RESID 83 (A): CB 19.650 19.650 16.852 2.798 RESID 83 (A): H 7.758 7.758 8.497 -0.739 RESID 84 (D): N 119.930 119.930 114.475 5.455 RESID 84 (D): HA 4.580 4.580 4.370 0.210 RESID 84 (D): C 176.440 176.440 176.806 -0.366 RESID 84 (D): CA 54.280 54.280 54.082 0.198 RESID 84 (D): CB 41.360 41.360 39.544 1.816 RESID 84 (D): H 8.095 8.095 8.669 -0.574 RESID 85 (D): N 120.680 120.680 121.904 -1.224 RESID 85 (D): HA 4.599 4.599 4.399 0.200 RESID 85 (D): C 176.470 176.470 176.688 -0.218 RESID 85 (D): CA 54.280 54.280 56.412 -2.132 RESID 85 (D): CB 41.340 41.340 41.432 -0.092 RESID 85 (D): H 8.211 8.211 7.888 0.323 RESID 86 (D): N 120.940 120.940 119.786 1.154 RESID 86 (D): HA 4.602 4.602 4.808 -0.206 RESID 86 (D): C 176.960 176.960 174.203 2.757 RESID 86 (D): CA 54.540 54.540 53.907 0.633 RESID 86 (D): CB 41.300 41.300 40.684 0.616 RESID 86 (D): H 8.284 8.284 7.991 0.293 RESID 87 (E): N 121.200 121.200 122.203 -1.003 RESID 87 (E): HA 4.329 4.329 4.470 -0.141 RESID 87 (E): C 177.110 177.110 174.995 2.115 RESID 87 (E): CA 56.740 56.740 56.151 0.589 RESID 87 (E): CB 30.010 30.010 31.231 -1.221 RESID 87 (E): H 8.341 8.341 7.836 0.505 RESID 88 (S): N 117.100 117.100 120.163 -3.063 RESID 88 (S): HA 4.467 4.467 4.445 0.022 RESID 88 (S): C 174.200 174.200 174.069 0.131 RESID 88 (S): CA 58.590 58.590 59.477 -0.887 RESID 88 (S): CB 63.930 63.930 61.354 2.576 RESID 88 (S): H 8.331 8.331 8.403 -0.072 N HA C CA CB H RESID 13 (E): 0.280 0.112 2.290 0.881 0.739 -0.233 RESID 14 (N): 0.324 -0.405 1.680 0.928 -1.558 0.170 RESID 15 (L): 3.326 -0.754 1.953 1.642 -1.722 -0.259 RESID 16 (Y): -2.515 -0.084 1.889 0.091 1.123 -0.375 RESID 17 (F): -8.170 -0.116 1.692 0.506 -1.192 -0.015 RESID 18 (Q): -5.763 -0.073 2.645 1.099 -0.014 0.028 RESID 19 (G): -3.691 ----- 1.542 -0.110 ----- -0.350 RESID 21 (M): -2.256 -0.597 -0.241 1.186 2.146 -0.968 RESID 22 (A): -4.116 -0.447 1.016 -0.426 -0.054 -0.331 RESID 23 (W): -2.736 -0.335 1.320 1.293 -0.457 -0.540 RESID 24 (K): 3.035 0.132 -0.564 0.263 0.504 -0.247 RESID 25 (D): -1.701 -0.080 1.185 1.097 2.429 -0.389 RESID 26 (C): -2.003 0.449 1.829 -6.142 7.951 0.369 RESID 27 (I): 0.501 -0.038 1.492 0.364 -1.550 -0.112 RESID 28 (I): -0.433 -0.037 0.765 0.247 0.584 0.050 RESID 29 (Q): -1.733 0.101 -0.856 0.199 1.256 0.385 RESID 30 (R): -3.311 0.591 -0.464 -1.265 3.025 -0.415 RESID 31 (Y): 0.757 -0.036 1.207 -0.724 0.573 0.307 RESID 32 (K): -0.576 -0.232 -0.332 1.972 0.680 -0.117 RESID 33 (D): -1.929 -0.062 0.155 0.053 -0.213 0.008 RESID 34 (G): 0.003 ----- -0.214 0.512 ----- -0.067 RESID 35 (D): -0.331 0.155 1.110 -0.083 0.175 -0.095 RESID 36 (V): 1.317 0.218 0.891 1.390 -0.753 0.321 RESID 37 (N): -1.226 0.168 -0.164 -1.029 2.356 0.520 RESID 38 (N): -1.875 -0.092 -0.408 0.675 2.101 -0.241 RESID 39 (I): -3.950 0.608 -1.469 -0.838 1.722 -0.303 RESID 40 (Y): -4.367 -0.054 -0.364 -0.336 -1.096 0.007 RESID 41 (T): -2.041 0.607 -0.274 -2.218 1.883 0.339 RESID 42 (A): -4.227 -0.236 0.819 0.850 1.716 -0.872 RESID 43 (N): 3.566 0.119 -0.784 -0.932 -0.549 0.587 RESID 44 (R): -4.577 -0.465 2.525 0.387 2.724 -0.111 RESID 45 (N): 1.812 0.214 0.762 0.469 -0.819 -0.717 RESID 46 (E): -0.988 -0.036 -0.166 0.636 -0.136 -0.410 RESID 47 (E): -5.768 0.118 1.155 -0.347 1.477 -0.405 RESID 48 (I): -1.958 0.086 0.099 0.214 0.161 0.101 RESID 49 (T): -0.530 -0.150 1.110 -0.795 -0.805 0.033 RESID 50 (I): 1.553 -0.344 -0.159 0.292 0.536 -0.307 RESID 51 (E): -4.690 -0.249 0.668 0.954 -1.313 -0.277 RESID 52 (E): 8.182 0.342 0.599 -0.732 0.905 -1.258 RESID 53 (Y): 3.251 0.215 0.103 0.041 0.488 0.716 RESID 54 (K): -3.332 -0.019 1.606 0.036 -0.059 -0.443 RESID 55 (V): -1.317 -0.145 -0.021 0.281 1.696 -0.058 RESID 56 (F): -1.828 -0.177 0.278 2.023 0.470 -0.291 RESID 57 (V): 1.051 -0.006 0.728 0.320 -0.471 -0.885 RESID 58 (N): -2.685 0.350 1.544 -1.005 -1.526 -0.567 RESID 59 (E): -3.561 -0.099 -0.364 -0.279 -0.222 -0.347 RESID 60 (A): 2.148 0.181 -0.991 -0.939 -0.153 -0.096 RESID 61 (C): -8.995 -0.104 -0.508 -4.478 7.621 0.381 RESID 62 (H): -5.337 0.297 0.501 -1.493 -3.186 0.138 RESID 63 (P): ----- 0.490 1.119 -0.724 -0.020 ----- RESID 64 (Y): -3.301 -0.387 0.719 1.312 1.122 -0.116 RESID 65 (P): ----- -0.355 -1.994 0.337 0.867 ----- RESID 66 (V): -4.061 0.074 -1.065 -0.264 0.654 -0.480 RESID 67 (I): -2.537 -0.036 1.078 -0.958 0.750 -0.302 RESID 68 (L): -2.476 -0.118 1.330 0.074 -1.357 -0.014 RESID 69 (P): ----- 0.009 0.099 0.191 0.211 ----- RESID 70 (D): -4.610 0.077 1.227 -0.569 -1.518 -0.540 RESID 71 (K): -6.430 -0.262 1.880 1.808 -3.961 0.498 RESID 72 (S): 2.635 -0.433 -1.632 2.013 -1.181 0.607 RESID 73 (V): -7.203 0.616 1.873 -0.933 3.458 -0.569 RESID 74 (L): -4.631 0.202 0.491 -0.403 1.216 0.679 RESID 75 (S): -3.674 -0.185 -0.102 0.072 -0.516 -0.203 RESID 76 (G): 2.337 ----- -0.042 0.685 ----- 0.390 RESID 77 (D): -7.114 -0.318 0.525 -0.712 -1.093 -0.236 RESID 78 (F): 1.550 0.469 0.934 -0.899 0.346 0.629 RESID 79 (T): 0.911 -0.323 0.301 -0.160 0.220 0.234 RESID 80 (S): -3.509 0.092 0.332 -1.249 0.239 -0.123 RESID 81 (A): 4.101 -0.247 1.452 1.309 -0.368 0.220 RESID 82 (Y): 0.157 -0.335 0.673 0.658 -2.136 0.348 RESID 83 (A): 4.396 0.528 0.168 -0.560 2.798 -0.739 RESID 84 (D): 5.455 0.210 -0.366 0.198 1.816 -0.574 RESID 85 (D): -1.224 0.200 -0.218 -2.132 -0.092 0.323 RESID 86 (D): 1.154 -0.206 2.757 0.633 0.616 0.293 RESID 87 (E): -1.003 -0.141 2.115 0.589 -1.221 0.505 RESID 88 (S): -3.063 0.022 0.131 -0.887 2.576 -0.072 DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 73 Average Difference: 1.450 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 79 Average Difference: -0.005 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 76 Average Difference: -0.576 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 76 Average Difference: 0.039 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.925 ppm Count: 73 Average Difference: -0.441 +/- 1.887 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 73 Average Difference: 0.095 +/- 0.420 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 122.153 -1.803 RESID 12 (R): HA 4.270 4.270 4.667 -0.397 RESID 12 (R): C 177.000 177.000 176.169 0.831 RESID 12 (R): CA 56.540 56.540 56.817 -0.277 RESID 12 (R): CB 30.550 30.550 31.139 -0.589 RESID 12 (R): H 8.158 8.158 8.239 -0.081 RESID 13 (E): N 120.740 120.740 124.049 -3.309 RESID 13 (E): HA 4.180 4.180 4.299 -0.119 RESID 13 (E): C 176.890 176.890 176.077 0.813 RESID 13 (E): CA 57.510 57.510 56.407 1.103 RESID 13 (E): CB 29.480 29.480 29.918 -0.438 RESID 13 (E): H 8.623 8.623 8.830 -0.207 RESID 14 (N): N 118.460 118.460 119.479 -1.019 RESID 14 (N): HA 4.697 4.697 4.743 -0.046 RESID 14 (N): C 175.760 175.760 174.381 1.379 RESID 14 (N): CA 53.640 53.640 52.787 0.853 RESID 14 (N): CB 38.780 38.780 39.380 -0.600 RESID 14 (N): H 8.281 8.281 7.867 0.414 RESID 15 (L): N 121.630 121.630 115.453 6.177 RESID 15 (L): HA 4.174 4.174 4.650 -0.476 RESID 15 (L): C 177.510 177.510 176.776 0.734 RESID 15 (L): CA 55.820 55.820 52.961 2.859 RESID 15 (L): CB 42.230 42.230 43.856 -1.627 RESID 15 (L): H 7.987 7.987 7.674 0.313 RESID 16 (Y): N 118.950 118.950 120.810 -1.860 RESID 16 (Y): HA 4.445 4.445 4.510 -0.065 RESID 16 (Y): C 176.240 176.240 174.639 1.601 RESID 16 (Y): CA 58.180 58.180 57.741 0.439 RESID 16 (Y): CB 38.540 38.540 37.453 1.087 RESID 16 (Y): H 7.930 7.930 8.360 -0.430 RESID 17 (F): N 120.450 120.450 126.574 -6.124 RESID 17 (F): HA 4.500 4.500 4.252 0.248 RESID 17 (F): C 176.000 176.000 175.680 0.320 RESID 17 (F): CA 57.820 57.820 58.849 -1.029 RESID 17 (F): CB 39.290 39.290 39.427 -0.137 RESID 17 (F): H 7.905 7.905 7.644 0.261 RESID 18 (Q): N 121.060 121.060 124.435 -3.375 RESID 18 (Q): HA 4.202 4.202 4.209 -0.007 RESID 18 (Q): C 176.650 176.650 176.498 0.152 RESID 18 (Q): CA 56.130 56.130 55.947 0.183 RESID 18 (Q): CB 28.920 28.920 28.547 0.373 RESID 18 (Q): H 8.108 8.108 8.495 -0.387 RESID 19 (G): N 108.550 108.550 115.116 -6.566 RESID 19 (G): C 174.300 174.300 173.289 1.011 RESID 19 (G): CA 45.480 45.480 44.966 0.514 RESID 19 (G): H 7.992 7.992 8.361 -0.369 RESID 21 (M): N 120.770 120.770 126.812 -6.042 RESID 21 (M): HA 4.209 4.209 4.303 -0.094 RESID 21 (M): C 175.130 175.130 175.086 0.044 RESID 21 (M): CA 55.080 55.080 54.511 0.569 RESID 21 (M): CB 32.990 32.990 31.764 1.226 RESID 21 (M): H 7.862 7.862 7.728 0.134 RESID 22 (A): N 125.190 125.190 129.840 -4.650 RESID 22 (A): HA 4.295 4.295 4.379 -0.084 RESID 22 (A): C 177.160 177.160 176.724 0.436 RESID 22 (A): CA 51.430 51.430 52.105 -0.675 RESID 22 (A): CB 18.380 18.380 18.498 -0.118 RESID 22 (A): H 8.020 8.020 8.280 -0.260 RESID 23 (W): N 121.410 121.410 124.337 -2.927 RESID 23 (W): HA 4.700 4.700 5.080 -0.380 RESID 23 (W): C 177.300 177.300 176.100 1.200 RESID 23 (W): CA 57.330 57.330 55.838 1.492 RESID 23 (W): CB 30.760 30.760 31.104 -0.344 RESID 23 (W): H 7.831 7.831 8.038 -0.207 RESID 24 (K): N 123.240 123.240 119.949 3.291 RESID 24 (K): HA 4.672 4.672 4.544 0.128 RESID 24 (K): C 177.240 177.240 177.980 -0.740 RESID 24 (K): CA 55.310 55.310 55.222 0.088 RESID 24 (K): CB 33.570 33.570 33.344 0.226 RESID 24 (K): H 8.127 8.127 8.313 -0.186 RESID 25 (D): N 119.330 119.330 120.998 -1.668 RESID 25 (D): HA 4.509 4.509 4.812 -0.303 RESID 25 (D): C 177.380 177.380 175.883 1.497 RESID 25 (D): CA 58.600 58.600 56.651 1.949 RESID 25 (D): CB 43.580 43.580 42.143 1.437 RESID 25 (D): H 8.268 8.268 8.460 -0.192 RESID 26 (C): N 113.790 113.790 117.556 -3.766 RESID 26 (C): HA 5.446 5.446 5.058 0.388 RESID 26 (C): C 175.350 175.350 173.349 2.001 RESID 26 (C): CA 52.180 52.180 58.288 -6.108 RESID 26 (C): CB 38.460 38.460 30.159 8.301 RESID 26 (C): H 8.859 8.859 8.667 0.192 RESID 27 (I): N 123.520 123.520 123.644 -0.124 RESID 27 (I): HA 4.655 4.655 4.733 -0.078 RESID 27 (I): C 174.910 174.910 173.407 1.503 RESID 27 (I): CA 60.080 60.080 59.684 0.396 RESID 27 (I): CB 40.130 40.130 41.447 -1.317 RESID 27 (I): H 9.092 9.092 9.228 -0.136 RESID 28 (I): N 128.950 128.950 129.235 -0.285 RESID 28 (I): HA 5.081 5.081 4.843 0.238 RESID 28 (I): C 175.610 175.610 174.789 0.821 RESID 28 (I): CA 57.920 57.920 58.040 -0.120 RESID 28 (I): CB 38.860 38.860 38.414 0.446 RESID 28 (I): H 9.102 9.102 9.136 -0.034 RESID 29 (Q): N 125.250 125.250 126.955 -1.705 RESID 29 (Q): HA 4.767 4.767 4.846 -0.079 RESID 29 (Q): C 173.960 173.960 174.981 -1.021 RESID 29 (Q): CA 55.150 55.150 55.105 0.045 RESID 29 (Q): CB 31.780 31.780 30.827 0.953 RESID 29 (Q): H 9.207 9.207 9.267 -0.060 RESID 30 (R): N 122.860 122.860 126.006 -3.146 RESID 30 (R): HA 5.352 5.352 4.876 0.476 RESID 30 (R): C 174.370 174.370 174.962 -0.592 RESID 30 (R): CA 53.970 53.970 55.404 -1.434 RESID 30 (R): CB 34.690 34.690 32.021 2.669 RESID 30 (R): H 8.345 8.345 9.079 -0.734 RESID 31 (Y): N 129.000 129.000 128.440 0.560 RESID 31 (Y): HA 5.082 5.082 4.974 0.108 RESID 31 (Y): C 176.100 176.100 174.921 1.179 RESID 31 (Y): CA 57.150 57.150 56.517 0.633 RESID 31 (Y): CB 40.840 40.840 39.044 1.796 RESID 31 (Y): H 10.000 10.000 9.789 0.211 RESID 32 (K): N 123.100 123.100 124.330 -1.230 RESID 32 (K): HA 4.541 4.541 4.656 -0.115 RESID 32 (K): C 175.920 175.920 176.313 -0.393 RESID 32 (K): CA 56.330 56.330 54.640 1.690 RESID 32 (K): CB 35.680 35.680 34.160 1.520 RESID 32 (K): H 8.819 8.819 8.568 0.251 RESID 33 (D): N 125.570 125.570 127.704 -2.134 RESID 33 (D): HA 4.311 4.311 4.374 -0.063 RESID 33 (D): C 176.370 176.370 176.271 0.099 RESID 33 (D): CA 55.850 55.850 55.674 0.176 RESID 33 (D): CB 39.770 39.770 39.666 0.104 RESID 33 (D): H 9.108 9.108 9.136 -0.028 RESID 34 (G): N 104.450 104.450 104.318 0.132 RESID 34 (G): C 173.610 173.610 173.791 -0.181 RESID 34 (G): CA 45.660 45.660 45.215 0.445 RESID 34 (G): H 8.576 8.576 8.863 -0.287 RESID 35 (D): N 119.510 119.510 119.226 0.284 RESID 35 (D): HA 5.075 5.075 4.774 0.301 RESID 35 (D): C 175.890 175.890 174.683 1.207 RESID 35 (D): CA 52.610 52.610 52.111 0.499 RESID 35 (D): CB 43.860 43.860 43.462 0.398 RESID 35 (D): H 7.727 7.727 7.620 0.107 RESID 36 (V): N 122.140 122.140 120.662 1.478 RESID 36 (V): HA 3.673 3.673 3.375 0.298 RESID 36 (V): C 175.940 175.940 175.114 0.826 RESID 36 (V): CA 63.640 63.640 62.740 0.900 RESID 36 (V): CB 31.510 31.510 31.514 -0.003 RESID 36 (V): H 8.709 8.709 8.133 0.576 RESID 37 (N): N 127.390 127.390 128.613 -1.223 RESID 37 (N): HA 4.781 4.781 4.624 0.157 RESID 37 (N): C 174.940 174.940 175.088 -0.148 RESID 37 (N): CA 53.900 53.900 54.596 -0.696 RESID 37 (N): CB 41.840 41.840 39.790 2.050 RESID 37 (N): H 9.259 9.259 8.916 0.343 RESID 38 (N): N 115.230 115.230 117.306 -2.076 RESID 38 (N): HA 4.694 4.694 4.810 -0.116 RESID 38 (N): C 172.760 172.760 173.302 -0.542 RESID 38 (N): CA 52.640 52.640 52.005 0.635 RESID 38 (N): CB 43.820 43.820 41.593 2.227 RESID 38 (N): H 7.836 7.836 8.108 -0.272 RESID 39 (I): N 117.770 117.770 121.387 -3.617 RESID 39 (I): HA 4.747 4.747 4.202 0.545 RESID 39 (I): C 173.850 173.850 175.204 -1.354 RESID 39 (I): CA 59.720 59.720 60.541 -0.821 RESID 39 (I): CB 40.800 40.800 39.386 1.414 RESID 39 (I): H 7.927 7.927 8.144 -0.217 RESID 40 (Y): N 122.940 122.940 127.490 -4.550 RESID 40 (Y): HA 4.828 4.828 4.944 -0.116 RESID 40 (Y): C 174.790 174.790 174.710 0.080 RESID 40 (Y): CA 55.620 55.620 56.051 -0.431 RESID 40 (Y): CB 41.480 41.480 42.609 -1.129 RESID 40 (Y): H 9.170 9.170 9.112 0.058 RESID 41 (T): N 113.390 113.390 115.216 -1.826 RESID 41 (T): HA 5.329 5.329 4.879 0.450 RESID 41 (T): C 172.180 172.180 172.417 -0.237 RESID 41 (T): CA 59.080 59.080 60.918 -1.838 RESID 41 (T): CB 72.020 72.020 70.568 1.452 RESID 41 (T): H 8.675 8.675 8.295 0.380 RESID 42 (A): N 124.640 124.640 127.748 -3.108 RESID 42 (A): HA 4.477 4.477 4.634 -0.157 RESID 42 (A): C 175.610 175.610 174.685 0.925 RESID 42 (A): CA 51.360 51.360 50.904 0.456 RESID 42 (A): CB 24.130 24.130 22.849 1.282 RESID 42 (A): H 7.974 7.974 9.174 -1.200 RESID 43 (N): N 120.450 120.450 119.046 1.404 RESID 43 (N): HA 5.063 5.063 4.976 0.087 RESID 43 (N): C 173.950 173.950 175.041 -1.091 RESID 43 (N): CA 51.510 51.510 52.577 -1.067 RESID 43 (N): CB 39.340 39.340 40.467 -1.127 RESID 43 (N): H 9.139 9.139 8.527 0.612 RESID 44 (R): N 115.130 115.130 120.008 -4.878 RESID 44 (R): HA 3.639 3.639 4.146 -0.507 RESID 44 (R): C 178.050 178.050 175.348 2.702 RESID 44 (R): CA 57.180 57.180 56.528 0.652 RESID 44 (R): CB 31.960 31.960 29.032 2.928 RESID 44 (R): H 8.532 8.532 8.463 0.069 RESID 45 (N): N 118.470 118.470 119.168 -0.698 RESID 45 (N): HA 4.425 4.425 4.118 0.307 RESID 45 (N): C 174.380 174.380 173.855 0.525 RESID 45 (N): CA 54.540 54.540 54.133 0.407 RESID 45 (N): CB 36.530 36.530 37.264 -0.734 RESID 45 (N): H 7.821 7.821 8.320 -0.499 RESID 46 (E): N 118.810 118.810 119.756 -0.946 RESID 46 (E): HA 4.592 4.592 4.570 0.022 RESID 46 (E): C 174.330 174.330 174.000 0.330 RESID 46 (E): CA 55.310 55.310 55.255 0.055 RESID 46 (E): CB 33.380 33.380 33.917 -0.537 RESID 46 (E): H 7.505 7.505 7.963 -0.458 RESID 47 (E): N 122.760 122.760 128.180 -5.420 RESID 47 (E): HA 5.284 5.284 5.415 -0.131 RESID 47 (E): C 176.870 176.870 176.050 0.820 RESID 47 (E): CA 54.690 54.690 55.352 -0.662 RESID 47 (E): CB 32.040 32.040 31.105 0.935 RESID 47 (E): H 8.353 8.353 8.717 -0.364 RESID 48 (I): N 121.000 121.000 122.713 -1.713 RESID 48 (I): HA 4.782 4.782 4.810 -0.028 RESID 48 (I): C 174.560 174.560 174.519 0.041 RESID 48 (I): CA 59.590 59.590 58.974 0.616 RESID 48 (I): CB 41.310 41.310 41.326 -0.016 RESID 48 (I): H 9.274 9.274 9.022 0.252 RESID 49 (T): N 115.490 115.490 115.949 -0.459 RESID 49 (T): HA 4.994 4.994 5.024 -0.030 RESID 49 (T): C 174.710 174.710 173.595 1.115 RESID 49 (T): CA 61.030 61.030 61.924 -0.894 RESID 49 (T): CB 70.020 70.020 70.670 -0.650 RESID 49 (T): H 8.118 8.118 8.159 -0.041 RESID 50 (I): N 128.130 128.130 127.007 1.123 RESID 50 (I): HA 3.700 3.700 4.001 -0.301 RESID 50 (I): C 175.000 175.000 175.187 -0.187 RESID 50 (I): CA 60.900 60.900 60.469 0.431 RESID 50 (I): CB 39.580 39.580 38.854 0.726 RESID 50 (I): H 8.805 8.805 9.048 -0.243 RESID 51 (E): N 123.510 123.510 127.851 -4.341 RESID 51 (E): HA 3.604 3.604 3.846 -0.242 RESID 51 (E): C 175.570 175.570 175.067 0.503 RESID 51 (E): CA 58.490 58.490 57.614 0.876 RESID 51 (E): CB 26.490 26.490 27.842 -1.352 RESID 51 (E): H 8.829 8.829 9.096 -0.267 RESID 52 (E): N 117.480 117.480 110.166 7.314 RESID 52 (E): HA 4.121 4.121 3.822 0.299 RESID 52 (E): C 176.020 176.020 175.003 1.017 RESID 52 (E): CA 56.590 56.590 57.582 -0.992 RESID 52 (E): CB 29.040 29.040 28.310 0.730 RESID 52 (E): H 7.161 7.161 8.431 -1.270 RESID 53 (Y): N 122.990 122.990 118.973 4.017 RESID 53 (Y): HA 4.764 4.764 4.561 0.203 RESID 53 (Y): C 175.260 175.260 175.321 -0.061 RESID 53 (Y): CA 56.180 56.180 55.998 0.182 RESID 53 (Y): CB 39.050 39.050 38.635 0.415 RESID 53 (Y): H 8.352 8.352 7.724 0.628 RESID 54 (K): N 122.720 122.720 125.854 -3.134 RESID 54 (K): HA 4.765 4.765 4.610 0.155 RESID 54 (K): C 176.810 176.810 175.477 1.333 RESID 54 (K): CA 55.770 55.770 55.878 -0.108 RESID 54 (K): CB 32.990 32.990 33.085 -0.095 RESID 54 (K): H 8.328 8.328 8.773 -0.445 RESID 55 (V): N 125.310 125.310 127.051 -1.741 RESID 55 (V): HA 4.551 4.551 4.652 -0.101 RESID 55 (V): C 173.980 173.980 174.078 -0.098 RESID 55 (V): CA 60.950 60.950 61.045 -0.095 RESID 55 (V): CB 35.710 35.710 34.280 1.430 RESID 55 (V): H 8.924 8.924 8.977 -0.053 RESID 56 (F): N 127.450 127.450 129.685 -2.235 RESID 56 (F): HA 4.918 4.918 4.910 0.008 RESID 56 (F): C 174.240 174.240 173.735 0.505 RESID 56 (F): CA 57.310 57.310 55.876 1.434 RESID 56 (F): CB 41.680 41.680 40.883 0.797 RESID 56 (F): H 9.064 9.064 9.054 0.010 RESID 57 (V): N 130.280 130.280 128.529 1.751 RESID 57 (V): HA 4.068 4.068 4.002 0.066 RESID 57 (V): C 175.310 175.310 175.029 0.281 RESID 57 (V): CA 61.770 61.770 61.211 0.559 RESID 57 (V): CB 31.720 31.720 31.618 0.102 RESID 57 (V): H 7.908 7.908 8.752 -0.844 RESID 58 (N): N 124.480 124.480 124.749 -0.269 RESID 58 (N): HA 4.597 4.597 4.420 0.177 RESID 58 (N): C 177.610 177.610 176.671 0.939 RESID 58 (N): CA 51.560 51.560 51.748 -0.188 RESID 58 (N): CB 38.890 38.890 40.515 -1.625 RESID 58 (N): H 7.886 7.886 8.376 -0.490 RESID 59 (E): N 115.500 115.500 119.608 -4.108 RESID 59 (E): HA 3.945 3.945 4.061 -0.116 RESID 59 (E): C 175.740 175.740 176.143 -0.403 RESID 59 (E): CA 58.570 58.570 58.761 -0.191 RESID 59 (E): CB 28.850 28.850 29.367 -0.517 RESID 59 (E): H 8.585 8.585 8.772 -0.187 RESID 60 (A): N 123.070 123.070 119.944 3.126 RESID 60 (A): HA 4.708 4.708 4.352 0.356 RESID 60 (A): C 175.810 175.810 176.248 -0.438 RESID 60 (A): CA 50.560 50.560 51.079 -0.519 RESID 60 (A): CB 18.390 18.390 18.688 -0.298 RESID 60 (A): H 7.730 7.730 7.910 -0.180 RESID 61 (C): N 107.570 107.570 115.357 -7.787 RESID 61 (C): HA 3.784 3.784 3.891 -0.107 RESID 61 (C): C 172.820 172.820 173.061 -0.241 RESID 61 (C): CA 54.720 54.720 58.954 -4.234 RESID 61 (C): CB 31.330 31.330 23.619 7.711 RESID 61 (C): H 7.729 7.729 7.350 0.379 RESID 62 (H): N 115.360 115.360 118.946 -3.586 RESID 62 (H): HA 5.011 5.011 4.750 0.261 RESID 62 (H): C 172.730 172.730 172.801 -0.071 RESID 62 (H): CA 52.560 52.560 53.671 -1.111 RESID 62 (H): CB 29.740 29.740 33.027 -3.287 RESID 62 (H): H 7.800 7.800 7.619 0.181 RESID 63 (P): HA 5.142 5.142 4.694 0.448 RESID 63 (P): C 175.740 175.740 175.172 0.568 RESID 63 (P): CA 61.440 61.440 62.169 -0.729 RESID 63 (P): CB 32.460 32.460 32.938 -0.478 RESID 64 (Y): N 118.700 118.700 118.964 -0.264 RESID 64 (Y): HA 4.476 4.476 4.892 -0.416 RESID 64 (Y): C 174.610 174.610 173.698 0.912 RESID 64 (Y): CA 56.690 56.690 55.733 0.957 RESID 64 (Y): CB 41.930 41.930 41.307 0.623 RESID 64 (Y): H 8.805 8.805 8.683 0.122 RESID 65 (P): HA 4.481 4.481 4.880 -0.399 RESID 65 (P): C 173.360 173.360 175.333 -1.973 RESID 65 (P): CA 62.750 62.750 62.408 0.342 RESID 65 (P): CB 34.420 34.420 33.539 0.881 RESID 66 (V): N 113.010 113.010 118.705 -5.695 RESID 66 (V): HA 3.847 3.847 3.832 0.015 RESID 66 (V): C 175.210 175.210 176.211 -1.001 RESID 66 (V): CA 63.900 63.900 64.104 -0.204 RESID 66 (V): CB 32.870 32.870 31.945 0.925 RESID 66 (V): H 7.680 7.680 8.310 -0.630 RESID 67 (I): N 116.180 116.180 118.805 -2.625 RESID 67 (I): HA 4.832 4.832 4.869 -0.037 RESID 67 (I): C 176.980 176.980 175.837 1.143 RESID 67 (I): CA 58.900 58.900 59.796 -0.896 RESID 67 (I): CB 39.170 39.170 38.104 1.066 RESID 67 (I): H 7.227 7.227 7.467 -0.240 RESID 68 (L): N 126.140 126.140 128.655 -2.515 RESID 68 (L): HA 4.341 4.341 4.384 -0.043 RESID 68 (L): C 178.170 178.170 177.081 1.089 RESID 68 (L): CA 53.050 53.050 53.425 -0.375 RESID 68 (L): CB 40.450 40.450 41.434 -0.984 RESID 68 (L): H 8.492 8.492 8.430 0.062 RESID 69 (P): HA 4.237 4.237 4.158 0.079 RESID 69 (P): C 176.490 176.490 176.678 -0.188 RESID 69 (P): CA 65.130 65.130 65.270 -0.141 RESID 69 (P): CB 31.700 31.700 31.550 0.150 RESID 70 (D): N 113.540 113.540 117.145 -3.605 RESID 70 (D): HA 4.538 4.538 4.335 0.203 RESID 70 (D): C 176.690 176.690 175.436 1.254 RESID 70 (D): CA 53.100 53.100 53.976 -0.876 RESID 70 (D): CB 39.400 39.400 40.636 -1.236 RESID 70 (D): H 7.138 7.138 7.600 -0.462 RESID 71 (K): N 111.520 111.520 117.186 -5.666 RESID 71 (K): HA 3.641 3.641 3.892 -0.251 RESID 71 (K): C 176.130 176.130 174.151 1.979 RESID 71 (K): CA 58.540 58.540 56.494 2.046 RESID 71 (K): CB 26.530 26.530 30.511 -3.981 RESID 71 (K): H 8.417 8.417 7.792 0.625 RESID 72 (S): N 117.210 117.210 114.185 3.025 RESID 72 (S): HA 4.725 4.725 5.122 -0.397 RESID 72 (S): C 172.220 172.220 173.936 -1.716 RESID 72 (S): CA 59.360 59.360 57.601 1.759 RESID 72 (S): CB 63.970 63.970 65.511 -1.541 RESID 72 (S): H 8.224 8.224 7.539 0.685 RESID 73 (V): N 119.690 119.690 126.206 -6.516 RESID 73 (V): HA 4.897 4.897 4.156 0.741 RESID 73 (V): C 176.110 176.110 174.185 1.925 RESID 73 (V): CA 61.030 61.030 62.266 -1.236 RESID 73 (V): CB 35.230 35.230 32.614 2.616 RESID 73 (V): H 8.652 8.652 9.208 -0.556 RESID 74 (L): N 125.700 125.700 130.860 -5.160 RESID 74 (L): HA 5.653 5.653 5.209 0.444 RESID 74 (L): C 176.930 176.930 176.174 0.756 RESID 74 (L): CA 52.900 52.900 53.653 -0.753 RESID 74 (L): CB 45.120 45.120 42.923 2.197 RESID 74 (L): H 9.384 9.384 8.851 0.533 RESID 75 (S): N 113.950 113.950 121.299 -7.349 RESID 75 (S): HA 4.643 4.643 4.576 0.067 RESID 75 (S): C 173.860 173.860 173.637 0.223 RESID 75 (S): CA 56.870 56.870 56.828 0.042 RESID 75 (S): CB 65.770 65.770 64.693 1.077 RESID 75 (S): H 8.779 8.779 9.065 -0.286 RESID 76 (G): N 112.190 112.190 111.833 0.357 RESID 76 (G): C 172.910 172.910 172.688 0.222 RESID 76 (G): CA 45.230 45.230 43.998 1.232 RESID 76 (G): H 8.964 8.964 8.320 0.644 RESID 77 (D): N 117.990 117.990 122.907 -4.917 RESID 77 (D): HA 4.657 4.657 4.859 -0.202 RESID 77 (D): C 175.280 175.280 174.269 1.011 RESID 77 (D): CA 52.130 52.130 52.465 -0.335 RESID 77 (D): CB 44.440 44.440 44.830 -0.390 RESID 77 (D): H 8.510 8.510 8.908 -0.398 RESID 78 (F): N 121.600 121.600 117.823 3.777 RESID 78 (F): HA 5.148 5.148 4.684 0.464 RESID 78 (F): C 178.580 178.580 177.603 0.977 RESID 78 (F): CA 58.360 58.360 58.635 -0.275 RESID 78 (F): CB 40.100 40.100 40.104 -0.004 RESID 78 (F): H 9.561 9.561 8.991 0.570 RESID 79 (T): N 121.410 121.410 121.453 -0.043 RESID 79 (T): HA 3.844 3.844 4.224 -0.380 RESID 79 (T): C 176.650 176.650 176.385 0.265 RESID 79 (T): CA 65.310 65.310 65.491 -0.181 RESID 79 (T): CB 68.770 68.770 68.279 0.491 RESID 79 (T): H 9.131 9.131 9.171 -0.040 RESID 80 (S): N 114.950 114.950 118.269 -3.319 RESID 80 (S): HA 4.296 4.296 4.230 0.066 RESID 80 (S): C 175.280 175.280 174.059 1.221 RESID 80 (S): CA 59.640 59.640 61.782 -2.142 RESID 80 (S): CB 63.090 63.090 62.768 0.322 RESID 80 (S): H 8.374 8.374 8.336 0.038 RESID 81 (A): N 124.730 124.730 119.776 4.954 RESID 81 (A): HA 4.212 4.212 4.476 -0.264 RESID 81 (A): C 178.240 178.240 176.269 1.971 RESID 81 (A): CA 53.230 53.230 51.133 2.097 RESID 81 (A): CB 18.700 18.700 19.951 -1.250 RESID 81 (A): H 7.915 7.915 7.573 0.342 RESID 82 (Y): N 118.210 118.210 118.446 -0.236 RESID 82 (Y): HA 4.391 4.391 4.518 -0.127 RESID 82 (Y): C 175.840 175.840 174.645 1.195 RESID 82 (Y): CA 58.410 58.410 57.881 0.529 RESID 82 (Y): CB 38.880 38.880 40.380 -1.500 RESID 82 (Y): H 7.761 7.761 7.799 -0.038 RESID 83 (A): N 124.170 124.170 120.966 3.204 RESID 83 (A): HA 4.229 4.229 3.517 0.712 RESID 83 (A): C 177.310 177.310 176.731 0.579 RESID 83 (A): CA 52.310 52.310 53.293 -0.983 RESID 83 (A): CB 19.650 19.650 17.173 2.477 RESID 83 (A): H 7.758 7.758 8.683 -0.925 RESID 84 (D): N 119.930 119.930 114.482 5.448 RESID 84 (D): HA 4.580 4.580 4.216 0.363 RESID 84 (D): C 176.440 176.440 174.917 1.523 RESID 84 (D): CA 54.280 54.280 55.741 -1.461 RESID 84 (D): CB 41.360 41.360 40.944 0.416 RESID 84 (D): H 8.095 8.095 8.341 -0.246 RESID 85 (D): N 120.680 120.680 120.451 0.229 RESID 85 (D): HA 4.599 4.599 4.625 -0.026 RESID 85 (D): C 176.470 176.470 174.693 1.777 RESID 85 (D): CA 54.280 54.280 54.158 0.122 RESID 85 (D): CB 41.340 41.340 42.171 -0.831 RESID 85 (D): H 8.211 8.211 7.691 0.520 RESID 86 (D): N 120.940 120.940 124.560 -3.620 RESID 86 (D): HA 4.602 4.602 4.981 -0.379 RESID 86 (D): C 176.960 176.960 177.126 -0.166 RESID 86 (D): CA 54.540 54.540 52.252 2.288 RESID 86 (D): CB 41.300 41.300 43.932 -2.632 RESID 86 (D): H 8.284 8.284 8.276 0.008 RESID 87 (E): N 121.200 121.200 121.008 0.192 RESID 87 (E): HA 4.329 4.329 4.041 0.288 RESID 87 (E): C 177.110 177.110 177.092 0.018 RESID 87 (E): CA 56.740 56.740 58.506 -1.766 RESID 87 (E): CB 30.010 30.010 30.128 -0.118 RESID 87 (E): H 8.341 8.341 8.323 0.018 RESID 88 (S): N 117.100 117.100 117.503 -0.403 RESID 88 (S): HA 4.467 4.467 4.269 0.198 RESID 88 (S): C 174.200 174.200 173.387 0.813 RESID 88 (S): CA 58.590 58.590 60.166 -1.576 RESID 88 (S): CB 63.930 63.930 62.609 1.321 RESID 88 (S): H 8.331 8.331 8.800 -0.469 N HA C CA CB H RESID 13 (E): -3.309 -0.119 0.813 1.103 -0.438 -0.207 RESID 14 (N): -1.019 -0.046 1.379 0.853 -0.600 0.414 RESID 15 (L): 6.177 -0.476 0.734 2.859 -1.627 0.313 RESID 16 (Y): -1.860 -0.065 1.601 0.439 1.087 -0.430 RESID 17 (F): -6.124 0.248 0.320 -1.029 -0.137 0.261 RESID 18 (Q): -3.375 -0.007 0.152 0.183 0.373 -0.387 RESID 19 (G): -6.566 ----- 1.011 0.514 ----- -0.369 RESID 21 (M): -6.042 -0.094 0.044 0.569 1.226 0.134 RESID 22 (A): -4.650 -0.084 0.436 -0.675 -0.118 -0.260 RESID 23 (W): -2.927 -0.380 1.200 1.492 -0.344 -0.207 RESID 24 (K): 3.291 0.128 -0.740 0.088 0.226 -0.186 RESID 25 (D): -1.668 -0.303 1.497 1.949 1.437 -0.192 RESID 26 (C): -3.766 0.388 2.001 -6.108 8.301 0.192 RESID 27 (I): -0.124 -0.078 1.503 0.396 -1.317 -0.136 RESID 28 (I): -0.285 0.238 0.821 -0.120 0.446 -0.034 RESID 29 (Q): -1.705 -0.079 -1.021 0.045 0.953 -0.060 RESID 30 (R): -3.146 0.476 -0.592 -1.434 2.669 -0.734 RESID 31 (Y): 0.560 0.108 1.179 0.633 1.796 0.211 RESID 32 (K): -1.230 -0.115 -0.393 1.690 1.520 0.251 RESID 33 (D): -2.134 -0.063 0.099 0.176 0.104 -0.028 RESID 34 (G): 0.132 ----- -0.181 0.445 ----- -0.287 RESID 35 (D): 0.284 0.301 1.207 0.499 0.398 0.107 RESID 36 (V): 1.478 0.298 0.826 0.900 -0.003 0.576 RESID 37 (N): -1.223 0.157 -0.148 -0.696 2.050 0.343 RESID 38 (N): -2.076 -0.116 -0.542 0.635 2.227 -0.272 RESID 39 (I): -3.617 0.545 -1.354 -0.821 1.414 -0.217 RESID 40 (Y): -4.550 -0.116 0.080 -0.431 -1.129 0.058 RESID 41 (T): -1.826 0.450 -0.237 -1.838 1.452 0.380 RESID 42 (A): -3.108 -0.157 0.925 0.456 1.282 -1.200 RESID 43 (N): 1.404 0.087 -1.091 -1.067 -1.127 0.612 RESID 44 (R): -4.878 -0.507 2.702 0.652 2.928 0.069 RESID 45 (N): -0.698 0.307 0.525 0.407 -0.734 -0.499 RESID 46 (E): -0.946 0.022 0.330 0.055 -0.537 -0.458 RESID 47 (E): -5.420 -0.131 0.820 -0.662 0.935 -0.364 RESID 48 (I): -1.713 -0.028 0.041 0.616 -0.016 0.252 RESID 49 (T): -0.459 -0.030 1.115 -0.894 -0.650 -0.041 RESID 50 (I): 1.123 -0.301 -0.187 0.431 0.726 -0.243 RESID 51 (E): -4.341 -0.242 0.503 0.876 -1.352 -0.267 RESID 52 (E): 7.314 0.299 1.017 -0.992 0.730 -1.270 RESID 53 (Y): 4.017 0.203 -0.061 0.182 0.415 0.628 RESID 54 (K): -3.134 0.155 1.333 -0.108 -0.095 -0.445 RESID 55 (V): -1.741 -0.101 -0.098 -0.095 1.430 -0.053 RESID 56 (F): -2.235 0.008 0.505 1.434 0.797 0.010 RESID 57 (V): 1.751 0.066 0.281 0.559 0.102 -0.844 RESID 58 (N): -0.269 0.177 0.939 -0.188 -1.625 -0.490 RESID 59 (E): -4.108 -0.116 -0.403 -0.191 -0.517 -0.187 RESID 60 (A): 3.126 0.356 -0.438 -0.519 -0.298 -0.180 RESID 61 (C): -7.787 -0.107 -0.241 -4.234 7.711 0.379 RESID 62 (H): -3.586 0.261 -0.071 -1.111 -3.287 0.181 RESID 63 (P): ----- 0.448 0.568 -0.729 -0.478 ----- RESID 64 (Y): -0.264 -0.416 0.912 0.957 0.623 0.122 RESID 65 (P): ----- -0.399 -1.973 0.342 0.881 ----- RESID 66 (V): -5.695 0.015 -1.001 -0.204 0.925 -0.630 RESID 67 (I): -2.625 -0.037 1.143 -0.896 1.066 -0.240 RESID 68 (L): -2.515 -0.043 1.089 -0.375 -0.984 0.062 RESID 69 (P): ----- 0.079 -0.188 -0.141 0.150 ----- RESID 70 (D): -3.605 0.203 1.254 -0.876 -1.236 -0.462 RESID 71 (K): -5.666 -0.251 1.979 2.046 -3.981 0.625 RESID 72 (S): 3.025 -0.397 -1.716 1.759 -1.541 0.685 RESID 73 (V): -6.516 0.741 1.925 -1.236 2.616 -0.556 RESID 74 (L): -5.160 0.444 0.756 -0.753 2.197 0.533 RESID 75 (S): -7.349 0.067 0.223 0.042 1.077 -0.286 RESID 76 (G): 0.357 ----- 0.222 1.232 ----- 0.644 RESID 77 (D): -4.917 -0.202 1.011 -0.335 -0.390 -0.398 RESID 78 (F): 3.777 0.464 0.977 -0.275 -0.004 0.570 RESID 79 (T): -0.043 -0.380 0.265 -0.181 0.491 -0.040 RESID 80 (S): -3.319 0.066 1.221 -2.142 0.322 0.038 RESID 81 (A): 4.954 -0.264 1.971 2.097 -1.250 0.342 RESID 82 (Y): -0.236 -0.127 1.195 0.529 -1.500 -0.038 RESID 83 (A): 3.204 0.712 0.579 -0.983 2.477 -0.925 RESID 84 (D): 5.448 0.363 1.523 -1.461 0.416 -0.246 RESID 85 (D): 0.229 -0.026 1.777 0.122 -0.831 0.520 RESID 86 (D): -3.620 -0.379 -0.166 2.288 -2.632 0.008 RESID 87 (E): 0.192 0.288 0.018 -1.766 -0.118 0.018 RESID 88 (S): -0.403 0.198 0.813 -1.576 1.321 -0.469 DATA CS_STAT_INFO N RMS: 3.586 ppm Count: 73 Average Difference: 1.501 +/- 3.279 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 79 Average Difference: -0.048 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 76 Average Difference: -0.491 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 76 Average Difference: 0.064 +/- 1.329 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 73 Average Difference: -0.381 +/- 1.851 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 73 Average Difference: 0.074 +/- 0.422 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 119.863 0.487 RESID 12 (R): HA 4.270 4.270 4.612 -0.342 RESID 12 (R): C 177.000 177.000 176.290 0.710 RESID 12 (R): CA 56.540 56.540 56.704 -0.164 RESID 12 (R): CB 30.550 30.550 31.201 -0.651 RESID 12 (R): H 8.158 8.158 8.703 -0.545 RESID 13 (E): N 120.740 120.740 120.935 -0.195 RESID 13 (E): HA 4.180 4.180 4.437 -0.257 RESID 13 (E): C 176.890 176.890 174.807 2.083 RESID 13 (E): CA 57.510 57.510 55.969 1.541 RESID 13 (E): CB 29.480 29.480 30.620 -1.140 RESID 13 (E): H 8.623 8.623 8.163 0.460 RESID 14 (N): N 118.460 118.460 122.515 -4.055 RESID 14 (N): HA 4.697 4.697 5.141 -0.444 RESID 14 (N): C 175.760 175.760 173.704 2.056 RESID 14 (N): CA 53.640 53.640 52.638 1.002 RESID 14 (N): CB 38.780 38.780 39.984 -1.204 RESID 14 (N): H 8.281 8.281 8.668 -0.387 RESID 15 (L): N 121.630 121.630 120.684 0.946 RESID 15 (L): HA 4.174 4.174 4.391 -0.217 RESID 15 (L): C 177.510 177.510 176.098 1.412 RESID 15 (L): CA 55.820 55.820 53.492 2.328 RESID 15 (L): CB 42.230 42.230 42.887 -0.657 RESID 15 (L): H 7.987 7.987 7.401 0.586 RESID 16 (Y): N 118.950 118.950 121.444 -2.494 RESID 16 (Y): HA 4.445 4.445 4.210 0.235 RESID 16 (Y): C 176.240 176.240 174.996 1.244 RESID 16 (Y): CA 58.180 58.180 57.132 1.048 RESID 16 (Y): CB 38.540 38.540 37.231 1.309 RESID 16 (Y): H 7.930 7.930 8.268 -0.338 RESID 17 (F): N 120.450 120.450 124.431 -3.981 RESID 17 (F): HA 4.500 4.500 4.457 0.043 RESID 17 (F): C 176.000 176.000 175.671 0.329 RESID 17 (F): CA 57.820 57.820 57.271 0.549 RESID 17 (F): CB 39.290 39.290 39.388 -0.098 RESID 17 (F): H 7.905 7.905 7.434 0.471 RESID 18 (Q): N 121.060 121.060 119.239 1.821 RESID 18 (Q): HA 4.202 4.202 4.373 -0.171 RESID 18 (Q): C 176.650 176.650 177.166 -0.516 RESID 18 (Q): CA 56.130 56.130 56.808 -0.678 RESID 18 (Q): CB 28.920 28.920 29.972 -1.052 RESID 18 (Q): H 8.108 8.108 8.630 -0.522 RESID 19 (G): N 108.550 108.550 109.195 -0.645 RESID 19 (G): C 174.300 174.300 173.780 0.520 RESID 19 (G): CA 45.480 45.480 44.933 0.547 RESID 19 (G): H 7.992 7.992 8.219 -0.227 RESID 21 (M): N 120.770 120.770 123.186 -2.416 RESID 21 (M): HA 4.209 4.209 4.572 -0.363 RESID 21 (M): C 175.130 175.130 175.263 -0.133 RESID 21 (M): CA 55.080 55.080 54.194 0.886 RESID 21 (M): CB 32.990 32.990 32.029 0.961 RESID 21 (M): H 7.862 7.862 8.636 -0.774 RESID 22 (A): N 125.190 125.190 130.937 -5.747 RESID 22 (A): HA 4.295 4.295 4.583 -0.288 RESID 22 (A): C 177.160 177.160 176.708 0.452 RESID 22 (A): CA 51.430 51.430 51.636 -0.206 RESID 22 (A): CB 18.380 18.380 18.559 -0.179 RESID 22 (A): H 8.020 8.020 8.140 -0.120 RESID 23 (W): N 121.410 121.410 125.429 -4.019 RESID 23 (W): HA 4.700 4.700 4.565 0.135 RESID 23 (W): C 177.300 177.300 176.799 0.501 RESID 23 (W): CA 57.330 57.330 56.813 0.517 RESID 23 (W): CB 30.760 30.760 29.847 0.913 RESID 23 (W): H 7.831 7.831 8.294 -0.463 RESID 24 (K): N 123.240 123.240 119.004 4.236 RESID 24 (K): HA 4.672 4.672 4.458 0.214 RESID 24 (K): C 177.240 177.240 178.128 -0.888 RESID 24 (K): CA 55.310 55.310 55.096 0.214 RESID 24 (K): CB 33.570 33.570 33.238 0.332 RESID 24 (K): H 8.127 8.127 8.029 0.098 RESID 25 (D): N 119.330 119.330 120.300 -0.970 RESID 25 (D): HA 4.509 4.509 4.775 -0.266 RESID 25 (D): C 177.380 177.380 175.718 1.662 RESID 25 (D): CA 58.600 58.600 56.365 2.235 RESID 25 (D): CB 43.580 43.580 42.114 1.466 RESID 25 (D): H 8.268 8.268 8.457 -0.189 RESID 26 (C): N 113.790 113.790 117.347 -3.557 RESID 26 (C): HA 5.446 5.446 5.051 0.395 RESID 26 (C): C 175.350 175.350 173.483 1.867 RESID 26 (C): CA 52.180 52.180 58.306 -6.126 RESID 26 (C): CB 38.460 38.460 30.160 8.300 RESID 26 (C): H 8.859 8.859 8.308 0.551 RESID 27 (I): N 123.520 123.520 123.331 0.189 RESID 27 (I): HA 4.655 4.655 4.607 0.048 RESID 27 (I): C 174.910 174.910 173.352 1.558 RESID 27 (I): CA 60.080 60.080 59.603 0.477 RESID 27 (I): CB 40.130 40.130 41.583 -1.453 RESID 27 (I): H 9.092 9.092 9.223 -0.131 RESID 28 (I): N 128.950 128.950 129.197 -0.247 RESID 28 (I): HA 5.081 5.081 4.793 0.288 RESID 28 (I): C 175.610 175.610 174.809 0.801 RESID 28 (I): CA 57.920 57.920 58.102 -0.182 RESID 28 (I): CB 38.860 38.860 38.182 0.678 RESID 28 (I): H 9.102 9.102 9.101 0.001 RESID 29 (Q): N 125.250 125.250 127.141 -1.891 RESID 29 (Q): HA 4.767 4.767 4.780 -0.013 RESID 29 (Q): C 173.960 173.960 174.951 -0.991 RESID 29 (Q): CA 55.150 55.150 55.177 -0.027 RESID 29 (Q): CB 31.780 31.780 30.655 1.125 RESID 29 (Q): H 9.207 9.207 9.291 -0.084 RESID 30 (R): N 122.860 122.860 126.616 -3.756 RESID 30 (R): HA 5.352 5.352 4.972 0.380 RESID 30 (R): C 174.370 174.370 175.072 -0.702 RESID 30 (R): CA 53.970 53.970 55.486 -1.516 RESID 30 (R): CB 34.690 34.690 31.761 2.929 RESID 30 (R): H 8.345 8.345 8.965 -0.620 RESID 31 (Y): N 129.000 129.000 128.081 0.919 RESID 31 (Y): HA 5.082 5.082 5.138 -0.056 RESID 31 (Y): C 176.100 176.100 174.910 1.190 RESID 31 (Y): CA 57.150 57.150 57.374 -0.224 RESID 31 (Y): CB 40.840 40.840 40.298 0.542 RESID 31 (Y): H 10.000 10.000 9.796 0.204 RESID 32 (K): N 123.100 123.100 123.003 0.097 RESID 32 (K): HA 4.541 4.541 4.749 -0.208 RESID 32 (K): C 175.920 175.920 175.901 0.019 RESID 32 (K): CA 56.330 56.330 54.906 1.424 RESID 32 (K): CB 35.680 35.680 35.151 0.529 RESID 32 (K): H 8.819 8.819 8.979 -0.160 RESID 33 (D): N 125.570 125.570 127.364 -1.794 RESID 33 (D): HA 4.311 4.311 4.395 -0.084 RESID 33 (D): C 176.370 176.370 176.291 0.079 RESID 33 (D): CA 55.850 55.850 55.279 0.571 RESID 33 (D): CB 39.770 39.770 40.053 -0.283 RESID 33 (D): H 9.108 9.108 9.271 -0.163 RESID 34 (G): N 104.450 104.450 103.831 0.619 RESID 34 (G): C 173.610 173.610 173.910 -0.300 RESID 34 (G): CA 45.660 45.660 45.308 0.352 RESID 34 (G): H 8.576 8.576 8.778 -0.202 RESID 35 (D): N 119.510 119.510 118.721 0.789 RESID 35 (D): HA 5.075 5.075 4.820 0.255 RESID 35 (D): C 175.890 175.890 174.486 1.404 RESID 35 (D): CA 52.610 52.610 52.883 -0.273 RESID 35 (D): CB 43.860 43.860 43.639 0.221 RESID 35 (D): H 7.727 7.727 7.737 -0.010 RESID 36 (V): N 122.140 122.140 119.333 2.807 RESID 36 (V): HA 3.673 3.673 3.744 -0.071 RESID 36 (V): C 175.940 175.940 175.201 0.739 RESID 36 (V): CA 63.640 63.640 63.047 0.593 RESID 36 (V): CB 31.510 31.510 31.247 0.263 RESID 36 (V): H 8.709 8.709 8.195 0.514 RESID 37 (N): N 127.390 127.390 127.672 -0.282 RESID 37 (N): HA 4.781 4.781 4.508 0.273 RESID 37 (N): C 174.940 174.940 175.178 -0.238 RESID 37 (N): CA 53.900 53.900 55.044 -1.144 RESID 37 (N): CB 41.840 41.840 39.536 2.304 RESID 37 (N): H 9.259 9.259 8.840 0.419 RESID 38 (N): N 115.230 115.230 116.999 -1.769 RESID 38 (N): HA 4.694 4.694 4.794 -0.100 RESID 38 (N): C 172.760 172.760 173.193 -0.433 RESID 38 (N): CA 52.640 52.640 52.063 0.577 RESID 38 (N): CB 43.820 43.820 41.896 1.924 RESID 38 (N): H 7.836 7.836 8.155 -0.319 RESID 39 (I): N 117.770 117.770 121.720 -3.950 RESID 39 (I): HA 4.747 4.747 4.210 0.537 RESID 39 (I): C 173.850 173.850 175.313 -1.463 RESID 39 (I): CA 59.720 59.720 60.588 -0.868 RESID 39 (I): CB 40.800 40.800 38.878 1.922 RESID 39 (I): H 7.927 7.927 8.221 -0.294 RESID 40 (Y): N 122.940 122.940 127.998 -5.058 RESID 40 (Y): HA 4.828 4.828 4.990 -0.162 RESID 40 (Y): C 174.790 174.790 174.961 -0.171 RESID 40 (Y): CA 55.620 55.620 56.000 -0.380 RESID 40 (Y): CB 41.480 41.480 42.325 -0.846 RESID 40 (Y): H 9.170 9.170 9.136 0.034 RESID 41 (T): N 113.390 113.390 114.702 -1.312 RESID 41 (T): HA 5.329 5.329 4.783 0.546 RESID 41 (T): C 172.180 172.180 172.478 -0.298 RESID 41 (T): CA 59.080 59.080 61.289 -2.209 RESID 41 (T): CB 72.020 72.020 70.529 1.491 RESID 41 (T): H 8.675 8.675 8.360 0.315 RESID 42 (A): N 124.640 124.640 127.214 -2.574 RESID 42 (A): HA 4.477 4.477 4.929 -0.452 RESID 42 (A): C 175.610 175.610 175.253 0.357 RESID 42 (A): CA 51.360 51.360 50.614 0.746 RESID 42 (A): CB 24.130 24.130 22.746 1.384 RESID 42 (A): H 7.974 7.974 9.011 -1.037 RESID 43 (N): N 120.450 120.450 120.100 0.350 RESID 43 (N): HA 5.063 5.063 4.865 0.198 RESID 43 (N): C 173.950 173.950 175.075 -1.125 RESID 43 (N): CA 51.510 51.510 52.942 -1.432 RESID 43 (N): CB 39.340 39.340 40.210 -0.870 RESID 43 (N): H 9.139 9.139 9.026 0.113 RESID 44 (R): N 115.130 115.130 120.219 -5.089 RESID 44 (R): HA 3.639 3.639 4.098 -0.459 RESID 44 (R): C 178.050 178.050 175.369 2.681 RESID 44 (R): CA 57.180 57.180 56.561 0.619 RESID 44 (R): CB 31.960 31.960 29.049 2.911 RESID 44 (R): H 8.532 8.532 8.439 0.093 RESID 45 (N): N 118.470 118.470 118.718 -0.248 RESID 45 (N): HA 4.425 4.425 4.088 0.337 RESID 45 (N): C 174.380 174.380 173.463 0.917 RESID 45 (N): CA 54.540 54.540 54.336 0.204 RESID 45 (N): CB 36.530 36.530 37.245 -0.715 RESID 45 (N): H 7.821 7.821 8.381 -0.560 RESID 46 (E): N 118.810 118.810 119.173 -0.363 RESID 46 (E): HA 4.592 4.592 4.591 0.001 RESID 46 (E): C 174.330 174.330 174.239 0.091 RESID 46 (E): CA 55.310 55.310 55.153 0.157 RESID 46 (E): CB 33.380 33.380 33.598 -0.218 RESID 46 (E): H 7.505 7.505 7.773 -0.268 RESID 47 (E): N 122.760 122.760 128.018 -5.258 RESID 47 (E): HA 5.284 5.284 5.200 0.084 RESID 47 (E): C 176.870 176.870 175.858 1.012 RESID 47 (E): CA 54.690 54.690 55.543 -0.853 RESID 47 (E): CB 32.040 32.040 31.303 0.737 RESID 47 (E): H 8.353 8.353 8.774 -0.421 RESID 48 (I): N 121.000 121.000 121.453 -0.453 RESID 48 (I): HA 4.782 4.782 4.810 -0.028 RESID 48 (I): C 174.560 174.560 174.545 0.015 RESID 48 (I): CA 59.590 59.590 59.521 0.069 RESID 48 (I): CB 41.310 41.310 41.049 0.261 RESID 48 (I): H 9.274 9.274 9.077 0.197 RESID 49 (T): N 115.490 115.490 115.854 -0.364 RESID 49 (T): HA 4.994 4.994 5.059 -0.065 RESID 49 (T): C 174.710 174.710 173.497 1.213 RESID 49 (T): CA 61.030 61.030 61.761 -0.731 RESID 49 (T): CB 70.020 70.020 71.047 -1.027 RESID 49 (T): H 8.118 8.118 8.102 0.016 RESID 50 (I): N 128.130 128.130 126.157 1.973 RESID 50 (I): HA 3.700 3.700 4.062 -0.362 RESID 50 (I): C 175.000 175.000 175.087 -0.087 RESID 50 (I): CA 60.900 60.900 60.686 0.214 RESID 50 (I): CB 39.580 39.580 39.016 0.564 RESID 50 (I): H 8.805 8.805 9.069 -0.265 RESID 51 (E): N 123.510 123.510 127.859 -4.349 RESID 51 (E): HA 3.604 3.604 3.878 -0.274 RESID 51 (E): C 175.570 175.570 175.054 0.516 RESID 51 (E): CA 58.490 58.490 57.610 0.880 RESID 51 (E): CB 26.490 26.490 28.097 -1.607 RESID 51 (E): H 8.829 8.829 9.059 -0.230 RESID 52 (E): N 117.480 117.480 109.931 7.549 RESID 52 (E): HA 4.121 4.121 3.814 0.307 RESID 52 (E): C 176.020 176.020 175.051 0.969 RESID 52 (E): CA 56.590 56.590 57.451 -0.861 RESID 52 (E): CB 29.040 29.040 27.713 1.327 RESID 52 (E): H 7.161 7.161 8.476 -1.315 RESID 53 (Y): N 122.990 122.990 119.375 3.615 RESID 53 (Y): HA 4.764 4.764 4.555 0.209 RESID 53 (Y): C 175.260 175.260 175.083 0.177 RESID 53 (Y): CA 56.180 56.180 56.230 -0.050 RESID 53 (Y): CB 39.050 39.050 38.639 0.411 RESID 53 (Y): H 8.352 8.352 7.828 0.524 RESID 54 (K): N 122.720 122.720 125.757 -3.037 RESID 54 (K): HA 4.765 4.765 4.709 0.056 RESID 54 (K): C 176.810 176.810 175.142 1.668 RESID 54 (K): CA 55.770 55.770 55.574 0.196 RESID 54 (K): CB 32.990 32.990 33.239 -0.249 RESID 54 (K): H 8.328 8.328 8.708 -0.380 RESID 55 (V): N 125.310 125.310 125.873 -0.563 RESID 55 (V): HA 4.551 4.551 4.755 -0.204 RESID 55 (V): C 173.980 173.980 173.997 -0.017 RESID 55 (V): CA 60.950 60.950 60.455 0.495 RESID 55 (V): CB 35.710 35.710 34.639 1.071 RESID 55 (V): H 8.924 8.924 8.884 0.040 RESID 56 (F): N 127.450 127.450 128.121 -0.671 RESID 56 (F): HA 4.918 4.918 5.211 -0.293 RESID 56 (F): C 174.240 174.240 173.574 0.666 RESID 56 (F): CA 57.310 57.310 55.428 1.882 RESID 56 (F): CB 41.680 41.680 42.539 -0.859 RESID 56 (F): H 9.064 9.064 9.224 -0.160 RESID 57 (V): N 130.280 130.280 127.768 2.512 RESID 57 (V): HA 4.068 4.068 4.142 -0.074 RESID 57 (V): C 175.310 175.310 174.173 1.137 RESID 57 (V): CA 61.770 61.770 60.910 0.860 RESID 57 (V): CB 31.720 31.720 32.869 -1.149 RESID 57 (V): H 7.908 7.908 8.572 -0.664 RESID 58 (N): N 124.480 124.480 124.283 0.197 RESID 58 (N): HA 4.597 4.597 4.535 0.062 RESID 58 (N): C 177.610 177.610 176.886 0.724 RESID 58 (N): CA 51.560 51.560 51.945 -0.385 RESID 58 (N): CB 38.890 38.890 40.291 -1.401 RESID 58 (N): H 7.886 7.886 7.711 0.175 RESID 59 (E): N 115.500 115.500 120.244 -4.744 RESID 59 (E): HA 3.945 3.945 3.978 -0.033 RESID 59 (E): C 175.740 175.740 175.821 -0.081 RESID 59 (E): CA 58.570 58.570 59.045 -0.475 RESID 59 (E): CB 28.850 28.850 29.381 -0.531 RESID 59 (E): H 8.585 8.585 8.699 -0.114 RESID 60 (A): N 123.070 123.070 121.621 1.449 RESID 60 (A): HA 4.708 4.708 4.268 0.440 RESID 60 (A): C 175.810 175.810 176.671 -0.861 RESID 60 (A): CA 50.560 50.560 50.597 -0.037 RESID 60 (A): CB 18.390 18.390 18.804 -0.414 RESID 60 (A): H 7.730 7.730 7.554 0.176 RESID 61 (C): N 107.570 107.570 123.621 -16.051 RESID 61 (C): HA 3.784 3.784 3.907 -0.123 RESID 61 (C): C 172.820 172.820 173.869 -1.049 RESID 61 (C): CA 54.720 54.720 59.835 -5.115 RESID 61 (C): CB 31.330 31.330 23.970 7.361 RESID 61 (C): H 7.729 7.729 8.021 -0.292 RESID 62 (H): N 115.360 115.360 122.492 -7.132 RESID 62 (H): HA 5.011 5.011 4.585 0.426 RESID 62 (H): C 172.730 172.730 172.388 0.342 RESID 62 (H): CA 52.560 52.560 53.800 -1.240 RESID 62 (H): CB 29.740 29.740 33.295 -3.555 RESID 62 (H): H 7.800 7.800 7.633 0.167 RESID 63 (P): HA 5.142 5.142 4.814 0.328 RESID 63 (P): C 175.740 175.740 174.915 0.825 RESID 63 (P): CA 61.440 61.440 61.945 -0.505 RESID 63 (P): CB 32.460 32.460 33.130 -0.670 RESID 64 (Y): N 118.700 118.700 118.586 0.114 RESID 64 (Y): HA 4.476 4.476 4.874 -0.398 RESID 64 (Y): C 174.610 174.610 173.841 0.769 RESID 64 (Y): CA 56.690 56.690 55.489 1.202 RESID 64 (Y): CB 41.930 41.930 40.890 1.040 RESID 64 (Y): H 8.805 8.805 8.667 0.138 RESID 65 (P): HA 4.481 4.481 4.922 -0.441 RESID 65 (P): C 173.360 173.360 175.548 -2.188 RESID 65 (P): CA 62.750 62.750 62.954 -0.204 RESID 65 (P): CB 34.420 34.420 33.354 1.066 RESID 66 (V): N 113.010 113.010 118.616 -5.606 RESID 66 (V): HA 3.847 3.847 3.941 -0.094 RESID 66 (V): C 175.210 175.210 176.480 -1.270 RESID 66 (V): CA 63.900 63.900 64.009 -0.109 RESID 66 (V): CB 32.870 32.870 31.934 0.936 RESID 66 (V): H 7.680 7.680 8.231 -0.551 RESID 67 (I): N 116.180 116.180 119.434 -3.254 RESID 67 (I): HA 4.832 4.832 4.430 0.402 RESID 67 (I): C 176.980 176.980 176.208 0.772 RESID 67 (I): CA 58.900 58.900 60.602 -1.702 RESID 67 (I): CB 39.170 39.170 37.538 1.632 RESID 67 (I): H 7.227 7.227 7.643 -0.416 RESID 68 (L): N 126.140 126.140 129.084 -2.944 RESID 68 (L): HA 4.341 4.341 4.359 -0.018 RESID 68 (L): C 178.170 178.170 177.039 1.131 RESID 68 (L): CA 53.050 53.050 53.513 -0.463 RESID 68 (L): CB 40.450 40.450 41.430 -0.980 RESID 68 (L): H 8.492 8.492 8.637 -0.145 RESID 69 (P): HA 4.237 4.237 4.180 0.057 RESID 69 (P): C 176.490 176.490 176.600 -0.110 RESID 69 (P): CA 65.130 65.130 64.963 0.167 RESID 69 (P): CB 31.700 31.700 31.397 0.303 RESID 70 (D): N 113.540 113.540 116.571 -3.031 RESID 70 (D): HA 4.538 4.538 4.363 0.175 RESID 70 (D): C 176.690 176.690 176.735 -0.045 RESID 70 (D): CA 53.100 53.100 54.421 -1.321 RESID 70 (D): CB 39.400 39.400 40.548 -1.148 RESID 70 (D): H 7.138 7.138 7.813 -0.675 RESID 71 (K): N 111.520 111.520 116.157 -4.637 RESID 71 (K): HA 3.641 3.641 4.003 -0.362 RESID 71 (K): C 176.130 176.130 174.753 1.377 RESID 71 (K): CA 58.540 58.540 57.238 1.302 RESID 71 (K): CB 26.530 26.530 30.922 -4.392 RESID 71 (K): H 8.417 8.417 7.943 0.474 RESID 72 (S): N 117.210 117.210 113.955 3.255 RESID 72 (S): HA 4.725 4.725 4.590 0.135 RESID 72 (S): C 172.220 172.220 173.910 -1.690 RESID 72 (S): CA 59.360 59.360 58.971 0.389 RESID 72 (S): CB 63.970 63.970 63.966 0.004 RESID 72 (S): H 8.224 8.224 7.600 0.624 RESID 73 (V): N 119.690 119.690 125.274 -5.584 RESID 73 (V): HA 4.897 4.897 4.259 0.638 RESID 73 (V): C 176.110 176.110 174.443 1.667 RESID 73 (V): CA 61.030 61.030 62.151 -1.121 RESID 73 (V): CB 35.230 35.230 32.105 3.125 RESID 73 (V): H 8.652 8.652 9.009 -0.357 RESID 74 (L): N 125.700 125.700 130.676 -4.976 RESID 74 (L): HA 5.653 5.653 5.257 0.396 RESID 74 (L): C 176.930 176.930 176.304 0.626 RESID 74 (L): CA 52.900 52.900 53.819 -0.919 RESID 74 (L): CB 45.120 45.120 43.549 1.571 RESID 74 (L): H 9.384 9.384 8.913 0.471 RESID 75 (S): N 113.950 113.950 120.847 -6.897 RESID 75 (S): HA 4.643 4.643 4.822 -0.179 RESID 75 (S): C 173.860 173.860 173.964 -0.104 RESID 75 (S): CA 56.870 56.870 56.650 0.220 RESID 75 (S): CB 65.770 65.770 65.483 0.287 RESID 75 (S): H 8.779 8.779 9.138 -0.359 RESID 76 (G): N 112.190 112.190 111.428 0.762 RESID 76 (G): C 172.910 172.910 172.828 0.082 RESID 76 (G): CA 45.230 45.230 43.875 1.355 RESID 76 (G): H 8.964 8.964 8.567 0.397 RESID 77 (D): N 117.990 117.990 121.967 -3.977 RESID 77 (D): HA 4.657 4.657 4.835 -0.178 RESID 77 (D): C 175.280 175.280 174.237 1.043 RESID 77 (D): CA 52.130 52.130 52.654 -0.524 RESID 77 (D): CB 44.440 44.440 45.070 -0.630 RESID 77 (D): H 8.510 8.510 8.991 -0.481 RESID 78 (F): N 121.600 121.600 118.385 3.215 RESID 78 (F): HA 5.148 5.148 4.786 0.362 RESID 78 (F): C 178.580 178.580 177.543 1.037 RESID 78 (F): CA 58.360 58.360 58.755 -0.395 RESID 78 (F): CB 40.100 40.100 39.573 0.527 RESID 78 (F): H 9.561 9.561 8.925 0.636 RESID 79 (T): N 121.410 121.410 121.792 -0.382 RESID 79 (T): HA 3.844 3.844 4.004 -0.160 RESID 79 (T): C 176.650 176.650 176.148 0.502 RESID 79 (T): CA 65.310 65.310 66.157 -0.847 RESID 79 (T): CB 68.770 68.770 68.708 0.062 RESID 79 (T): H 9.131 9.131 8.964 0.167 RESID 80 (S): N 114.950 114.950 118.093 -3.143 RESID 80 (S): HA 4.296 4.296 4.264 0.032 RESID 80 (S): C 175.280 175.280 175.425 -0.145 RESID 80 (S): CA 59.640 59.640 61.151 -1.511 RESID 80 (S): CB 63.090 63.090 62.910 0.180 RESID 80 (S): H 8.374 8.374 8.541 -0.167 RESID 81 (A): N 124.730 124.730 122.286 2.444 RESID 81 (A): HA 4.212 4.212 4.318 -0.106 RESID 81 (A): C 178.240 178.240 176.744 1.496 RESID 81 (A): CA 53.230 53.230 52.804 0.426 RESID 81 (A): CB 18.700 18.700 19.195 -0.495 RESID 81 (A): H 7.915 7.915 7.759 0.156 RESID 82 (Y): N 118.210 118.210 117.481 0.729 RESID 82 (Y): HA 4.391 4.391 4.381 0.010 RESID 82 (Y): C 175.840 175.840 176.964 -1.124 RESID 82 (Y): CA 58.410 58.410 59.898 -1.488 RESID 82 (Y): CB 38.880 38.880 39.682 -0.802 RESID 82 (Y): H 7.761 7.761 7.765 -0.004 RESID 83 (A): N 124.170 124.170 121.897 2.273 RESID 83 (A): HA 4.229 4.229 3.831 0.398 RESID 83 (A): C 177.310 177.310 178.875 -1.565 RESID 83 (A): CA 52.310 52.310 54.399 -2.089 RESID 83 (A): CB 19.650 19.650 17.823 1.827 RESID 83 (A): H 7.758 7.758 8.085 -0.327 RESID 84 (D): N 119.930 119.930 117.709 2.221 RESID 84 (D): HA 4.580 4.580 4.551 0.029 RESID 84 (D): C 176.440 176.440 176.998 -0.558 RESID 84 (D): CA 54.280 54.280 55.413 -1.133 RESID 84 (D): CB 41.360 41.360 41.102 0.258 RESID 84 (D): H 8.095 8.095 8.149 -0.054 RESID 85 (D): N 120.680 120.680 117.699 2.981 RESID 85 (D): HA 4.599 4.599 4.221 0.378 RESID 85 (D): C 176.470 176.470 175.319 1.151 RESID 85 (D): CA 54.280 54.280 56.689 -2.409 RESID 85 (D): CB 41.340 41.340 40.183 1.157 RESID 85 (D): H 8.211 8.211 8.495 -0.284 RESID 86 (D): N 120.940 120.940 121.008 -0.068 RESID 86 (D): HA 4.602 4.602 4.538 0.064 RESID 86 (D): C 176.960 176.960 176.725 0.235 RESID 86 (D): CA 54.540 54.540 55.016 -0.476 RESID 86 (D): CB 41.300 41.300 41.210 0.090 RESID 86 (D): H 8.284 8.284 8.078 0.206 RESID 87 (E): N 121.200 121.200 125.403 -4.203 RESID 87 (E): HA 4.329 4.329 4.207 0.122 RESID 87 (E): C 177.110 177.110 176.421 0.689 RESID 87 (E): CA 56.740 56.740 57.110 -0.370 RESID 87 (E): CB 30.010 30.010 29.979 0.031 RESID 87 (E): H 8.341 8.341 8.596 -0.255 RESID 88 (S): N 117.100 117.100 117.872 -0.772 RESID 88 (S): HA 4.467 4.467 4.408 0.059 RESID 88 (S): C 174.200 174.200 173.329 0.871 RESID 88 (S): CA 58.590 58.590 59.555 -0.965 RESID 88 (S): CB 63.930 63.930 63.050 0.881 RESID 88 (S): H 8.331 8.331 8.215 0.116 N HA C CA CB H RESID 13 (E): -0.195 -0.257 2.083 1.541 -1.140 0.460 RESID 14 (N): -4.055 -0.444 2.056 1.002 -1.204 -0.387 RESID 15 (L): 0.946 -0.217 1.412 2.328 -0.657 0.586 RESID 16 (Y): -2.494 0.235 1.244 1.048 1.309 -0.338 RESID 17 (F): -3.981 0.043 0.329 0.549 -0.098 0.471 RESID 18 (Q): 1.821 -0.171 -0.516 -0.678 -1.052 -0.522 RESID 19 (G): -0.645 ----- 0.520 0.547 ----- -0.227 RESID 21 (M): -2.416 -0.363 -0.133 0.886 0.961 -0.774 RESID 22 (A): -5.747 -0.288 0.452 -0.206 -0.179 -0.120 RESID 23 (W): -4.019 0.135 0.501 0.517 0.913 -0.463 RESID 24 (K): 4.236 0.214 -0.888 0.214 0.332 0.098 RESID 25 (D): -0.970 -0.266 1.662 2.235 1.466 -0.189 RESID 26 (C): -3.557 0.395 1.867 -6.126 8.300 0.551 RESID 27 (I): 0.189 0.048 1.558 0.477 -1.453 -0.131 RESID 28 (I): -0.247 0.288 0.801 -0.182 0.678 0.001 RESID 29 (Q): -1.891 -0.013 -0.991 -0.027 1.125 -0.084 RESID 30 (R): -3.756 0.380 -0.702 -1.516 2.929 -0.620 RESID 31 (Y): 0.919 -0.056 1.190 -0.224 0.542 0.204 RESID 32 (K): 0.097 -0.208 0.019 1.424 0.529 -0.160 RESID 33 (D): -1.794 -0.084 0.079 0.571 -0.283 -0.163 RESID 34 (G): 0.619 ----- -0.300 0.352 ----- -0.202 RESID 35 (D): 0.789 0.255 1.404 -0.273 0.221 -0.010 RESID 36 (V): 2.807 -0.071 0.739 0.593 0.263 0.514 RESID 37 (N): -0.282 0.273 -0.238 -1.144 2.304 0.419 RESID 38 (N): -1.769 -0.100 -0.433 0.577 1.924 -0.319 RESID 39 (I): -3.950 0.537 -1.463 -0.868 1.922 -0.294 RESID 40 (Y): -5.058 -0.162 -0.171 -0.380 -0.846 0.034 RESID 41 (T): -1.312 0.546 -0.298 -2.209 1.491 0.315 RESID 42 (A): -2.574 -0.452 0.357 0.746 1.384 -1.037 RESID 43 (N): 0.350 0.198 -1.125 -1.432 -0.870 0.113 RESID 44 (R): -5.089 -0.459 2.681 0.619 2.911 0.093 RESID 45 (N): -0.248 0.337 0.917 0.204 -0.715 -0.560 RESID 46 (E): -0.363 0.001 0.091 0.157 -0.218 -0.268 RESID 47 (E): -5.258 0.084 1.012 -0.853 0.737 -0.421 RESID 48 (I): -0.453 -0.028 0.015 0.069 0.261 0.197 RESID 49 (T): -0.364 -0.065 1.213 -0.731 -1.027 0.016 RESID 50 (I): 1.973 -0.362 -0.087 0.214 0.564 -0.265 RESID 51 (E): -4.349 -0.274 0.516 0.880 -1.607 -0.230 RESID 52 (E): 7.549 0.307 0.969 -0.861 1.327 -1.315 RESID 53 (Y): 3.615 0.209 0.177 -0.050 0.411 0.524 RESID 54 (K): -3.037 0.056 1.668 0.196 -0.249 -0.380 RESID 55 (V): -0.563 -0.204 -0.017 0.495 1.071 0.040 RESID 56 (F): -0.671 -0.293 0.666 1.882 -0.859 -0.160 RESID 57 (V): 2.512 -0.074 1.137 0.860 -1.149 -0.664 RESID 58 (N): 0.197 0.062 0.724 -0.385 -1.401 0.175 RESID 59 (E): -4.744 -0.033 -0.081 -0.475 -0.531 -0.114 RESID 60 (A): 1.449 0.440 -0.861 -0.037 -0.414 0.176 RESID 61 (C): -16.051 -0.123 -1.049 -5.115 7.361 -0.292 RESID 62 (H): -7.132 0.426 0.342 -1.240 -3.555 0.167 RESID 63 (P): ----- 0.328 0.825 -0.505 -0.670 ----- RESID 64 (Y): 0.114 -0.398 0.769 1.202 1.040 0.138 RESID 65 (P): ----- -0.441 -2.188 -0.204 1.066 ----- RESID 66 (V): -5.606 -0.094 -1.270 -0.109 0.936 -0.551 RESID 67 (I): -3.254 0.402 0.772 -1.702 1.632 -0.416 RESID 68 (L): -2.944 -0.018 1.131 -0.463 -0.980 -0.145 RESID 69 (P): ----- 0.057 -0.110 0.167 0.303 ----- RESID 70 (D): -3.031 0.175 -0.045 -1.321 -1.148 -0.675 RESID 71 (K): -4.637 -0.362 1.377 1.302 -4.392 0.474 RESID 72 (S): 3.255 0.135 -1.690 0.389 0.004 0.624 RESID 73 (V): -5.584 0.638 1.667 -1.121 3.125 -0.357 RESID 74 (L): -4.976 0.396 0.626 -0.919 1.571 0.471 RESID 75 (S): -6.897 -0.179 -0.104 0.220 0.287 -0.359 RESID 76 (G): 0.762 ----- 0.082 1.355 ----- 0.397 RESID 77 (D): -3.977 -0.178 1.043 -0.524 -0.630 -0.481 RESID 78 (F): 3.215 0.362 1.037 -0.395 0.527 0.636 RESID 79 (T): -0.382 -0.160 0.502 -0.847 0.062 0.167 RESID 80 (S): -3.143 0.032 -0.145 -1.511 0.180 -0.167 RESID 81 (A): 2.444 -0.106 1.496 0.426 -0.495 0.156 RESID 82 (Y): 0.729 0.010 -1.124 -1.488 -0.802 -0.004 RESID 83 (A): 2.273 0.398 -1.565 -2.089 1.827 -0.327 RESID 84 (D): 2.221 0.029 -0.558 -1.133 0.258 -0.054 RESID 85 (D): 2.981 0.378 1.151 -2.409 1.157 -0.284 RESID 86 (D): -0.068 0.064 0.235 -0.476 0.090 0.206 RESID 87 (E): -4.203 0.122 0.689 -0.370 0.031 -0.255 RESID 88 (S): -0.772 0.059 0.871 -0.965 0.881 0.116 DATA CS_STAT_INFO N RMS: 3.675 ppm Count: 73 Average Difference: 1.369 +/- 3.434 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 79 Average Difference: -0.034 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 76 Average Difference: -0.358 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 76 Average Difference: 0.230 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.836 ppm Count: 73 Average Difference: -0.396 +/- 1.806 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 73 Average Difference: 0.093 +/- 0.397 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 120.682 -0.332 RESID 12 (R): HA 4.270 4.270 4.240 0.030 RESID 12 (R): C 177.000 177.000 176.059 0.941 RESID 12 (R): CA 56.540 56.540 57.044 -0.504 RESID 12 (R): CB 30.550 30.550 30.463 0.087 RESID 12 (R): H 8.158 8.158 8.275 -0.117 RESID 13 (E): N 120.740 120.740 122.223 -1.483 RESID 13 (E): HA 4.180 4.180 4.367 -0.187 RESID 13 (E): C 176.890 176.890 175.253 1.637 RESID 13 (E): CA 57.510 57.510 55.919 1.591 RESID 13 (E): CB 29.480 29.480 29.267 0.213 RESID 13 (E): H 8.623 8.623 8.405 0.218 RESID 14 (N): N 118.460 118.460 121.249 -2.789 RESID 14 (N): HA 4.697 4.697 4.899 -0.202 RESID 14 (N): C 175.760 175.760 174.269 1.491 RESID 14 (N): CA 53.640 53.640 52.596 1.044 RESID 14 (N): CB 38.780 38.780 39.347 -0.567 RESID 14 (N): H 8.281 8.281 8.382 -0.101 RESID 15 (L): N 121.630 121.630 119.370 2.260 RESID 15 (L): HA 4.174 4.174 4.566 -0.392 RESID 15 (L): C 177.510 177.510 176.412 1.098 RESID 15 (L): CA 55.820 55.820 54.196 1.624 RESID 15 (L): CB 42.230 42.230 43.172 -0.942 RESID 15 (L): H 7.987 7.987 8.270 -0.283 RESID 16 (Y): N 118.950 118.950 121.529 -2.579 RESID 16 (Y): HA 4.445 4.445 4.467 -0.022 RESID 16 (Y): C 176.240 176.240 175.464 0.776 RESID 16 (Y): CA 58.180 58.180 57.505 0.675 RESID 16 (Y): CB 38.540 38.540 37.386 1.154 RESID 16 (Y): H 7.930 7.930 8.719 -0.789 RESID 17 (F): N 120.450 120.450 125.807 -5.357 RESID 17 (F): HA 4.500 4.500 4.035 0.465 RESID 17 (F): C 176.000 176.000 177.090 -1.090 RESID 17 (F): CA 57.820 57.820 60.676 -2.857 RESID 17 (F): CB 39.290 39.290 39.398 -0.107 RESID 17 (F): H 7.905 7.905 8.013 -0.108 RESID 18 (Q): N 121.060 121.060 118.817 2.243 RESID 18 (Q): HA 4.202 4.202 3.980 0.222 RESID 18 (Q): C 176.650 176.650 176.211 0.439 RESID 18 (Q): CA 56.130 56.130 56.510 -0.380 RESID 18 (Q): CB 28.920 28.920 28.725 0.195 RESID 18 (Q): H 8.108 8.108 8.158 -0.050 RESID 19 (G): N 108.550 108.550 106.717 1.833 RESID 19 (G): C 174.300 174.300 173.251 1.049 RESID 19 (G): CA 45.480 45.480 44.865 0.615 RESID 19 (G): H 7.992 7.992 7.817 0.175 RESID 21 (M): N 120.770 120.770 121.828 -1.058 RESID 21 (M): HA 4.209 4.209 4.642 -0.433 RESID 21 (M): C 175.130 175.130 175.419 -0.289 RESID 21 (M): CA 55.080 55.080 55.176 -0.096 RESID 21 (M): CB 32.990 32.990 34.356 -1.367 RESID 21 (M): H 7.862 7.862 8.839 -0.977 RESID 22 (A): N 125.190 125.190 128.588 -3.398 RESID 22 (A): HA 4.295 4.295 4.515 -0.220 RESID 22 (A): C 177.160 177.160 176.814 0.346 RESID 22 (A): CA 51.430 51.430 51.659 -0.229 RESID 22 (A): CB 18.380 18.380 18.543 -0.163 RESID 22 (A): H 8.020 8.020 8.479 -0.459 RESID 23 (W): N 121.410 121.410 125.684 -4.274 RESID 23 (W): HA 4.700 4.700 4.649 0.051 RESID 23 (W): C 177.300 177.300 176.269 1.031 RESID 23 (W): CA 57.330 57.330 56.410 0.920 RESID 23 (W): CB 30.760 30.760 30.601 0.159 RESID 23 (W): H 7.831 7.831 8.429 -0.598 RESID 24 (K): N 123.240 123.240 119.610 3.630 RESID 24 (K): HA 4.672 4.672 4.495 0.177 RESID 24 (K): C 177.240 177.240 177.908 -0.668 RESID 24 (K): CA 55.310 55.310 54.633 0.677 RESID 24 (K): CB 33.570 33.570 33.544 0.026 RESID 24 (K): H 8.127 8.127 8.123 0.004 RESID 25 (D): N 119.330 119.330 120.558 -1.228 RESID 25 (D): HA 4.509 4.509 4.696 -0.187 RESID 25 (D): C 177.380 177.380 175.919 1.461 RESID 25 (D): CA 58.600 58.600 57.529 1.071 RESID 25 (D): CB 43.580 43.580 41.941 1.639 RESID 25 (D): H 8.268 8.268 8.513 -0.245 RESID 26 (C): N 113.790 113.790 116.718 -2.928 RESID 26 (C): HA 5.446 5.446 5.036 0.410 RESID 26 (C): C 175.350 175.350 173.402 1.948 RESID 26 (C): CA 52.180 52.180 58.328 -6.147 RESID 26 (C): CB 38.460 38.460 30.587 7.872 RESID 26 (C): H 8.859 8.859 8.578 0.281 RESID 27 (I): N 123.520 123.520 122.973 0.547 RESID 27 (I): HA 4.655 4.655 4.739 -0.084 RESID 27 (I): C 174.910 174.910 173.309 1.601 RESID 27 (I): CA 60.080 60.080 59.541 0.539 RESID 27 (I): CB 40.130 40.130 41.655 -1.525 RESID 27 (I): H 9.092 9.092 9.182 -0.090 RESID 28 (I): N 128.950 128.950 129.040 -0.090 RESID 28 (I): HA 5.081 5.081 4.887 0.194 RESID 28 (I): C 175.610 175.610 174.681 0.929 RESID 28 (I): CA 57.920 57.920 58.107 -0.187 RESID 28 (I): CB 38.860 38.860 38.836 0.025 RESID 28 (I): H 9.102 9.102 9.148 -0.046 RESID 29 (Q): N 125.250 125.250 126.936 -1.686 RESID 29 (Q): HA 4.767 4.767 4.816 -0.049 RESID 29 (Q): C 173.960 173.960 174.942 -0.982 RESID 29 (Q): CA 55.150 55.150 55.117 0.033 RESID 29 (Q): CB 31.780 31.780 30.535 1.245 RESID 29 (Q): H 9.207 9.207 9.288 -0.081 RESID 30 (R): N 122.860 122.860 126.375 -3.515 RESID 30 (R): HA 5.352 5.352 4.874 0.478 RESID 30 (R): C 174.370 174.370 174.959 -0.589 RESID 30 (R): CA 53.970 53.970 55.456 -1.486 RESID 30 (R): CB 34.690 34.690 31.974 2.716 RESID 30 (R): H 8.345 8.345 9.088 -0.743 RESID 31 (Y): N 129.000 129.000 128.480 0.520 RESID 31 (Y): HA 5.082 5.082 4.909 0.173 RESID 31 (Y): C 176.100 176.100 174.699 1.401 RESID 31 (Y): CA 57.150 57.150 57.739 -0.589 RESID 31 (Y): CB 40.840 40.840 39.591 1.249 RESID 31 (Y): H 10.000 10.000 9.810 0.190 RESID 32 (K): N 123.100 123.100 124.815 -1.715 RESID 32 (K): HA 4.541 4.541 4.656 -0.115 RESID 32 (K): C 175.920 175.920 176.487 -0.567 RESID 32 (K): CA 56.330 56.330 54.891 1.440 RESID 32 (K): CB 35.680 35.680 33.615 2.065 RESID 32 (K): H 8.819 8.819 8.582 0.237 RESID 33 (D): N 125.570 125.570 127.824 -2.254 RESID 33 (D): HA 4.311 4.311 4.392 -0.081 RESID 33 (D): C 176.370 176.370 176.210 0.160 RESID 33 (D): CA 55.850 55.850 55.707 0.143 RESID 33 (D): CB 39.770 39.770 39.748 0.022 RESID 33 (D): H 9.108 9.108 8.737 0.371 RESID 34 (G): N 104.450 104.450 104.120 0.330 RESID 34 (G): C 173.610 173.610 173.882 -0.272 RESID 34 (G): CA 45.660 45.660 45.229 0.431 RESID 34 (G): H 8.576 8.576 8.821 -0.245 RESID 35 (D): N 119.510 119.510 120.190 -0.680 RESID 35 (D): HA 5.075 5.075 4.997 0.078 RESID 35 (D): C 175.890 175.890 174.945 0.945 RESID 35 (D): CA 52.610 52.610 52.710 -0.100 RESID 35 (D): CB 43.860 43.860 43.847 0.013 RESID 35 (D): H 7.727 7.727 7.695 0.032 RESID 36 (V): N 122.140 122.140 120.924 1.216 RESID 36 (V): HA 3.673 3.673 3.473 0.200 RESID 36 (V): C 175.940 175.940 174.971 0.969 RESID 36 (V): CA 63.640 63.640 63.169 0.471 RESID 36 (V): CB 31.510 31.510 32.269 -0.759 RESID 36 (V): H 8.709 8.709 8.364 0.345 RESID 37 (N): N 127.390 127.390 127.492 -0.102 RESID 37 (N): HA 4.781 4.781 4.726 0.055 RESID 37 (N): C 174.940 174.940 175.055 -0.115 RESID 37 (N): CA 53.900 53.900 53.992 -0.092 RESID 37 (N): CB 41.840 41.840 40.537 1.303 RESID 37 (N): H 9.259 9.259 9.016 0.243 RESID 38 (N): N 115.230 115.230 117.180 -1.950 RESID 38 (N): HA 4.694 4.694 4.809 -0.115 RESID 38 (N): C 172.760 172.760 173.063 -0.303 RESID 38 (N): CA 52.640 52.640 52.424 0.216 RESID 38 (N): CB 43.820 43.820 42.161 1.659 RESID 38 (N): H 7.836 7.836 8.087 -0.251 RESID 39 (I): N 117.770 117.770 120.912 -3.142 RESID 39 (I): HA 4.747 4.747 4.309 0.438 RESID 39 (I): C 173.850 173.850 175.239 -1.389 RESID 39 (I): CA 59.720 59.720 60.497 -0.777 RESID 39 (I): CB 40.800 40.800 38.565 2.235 RESID 39 (I): H 7.927 7.927 8.225 -0.298 RESID 40 (Y): N 122.940 122.940 128.105 -5.165 RESID 40 (Y): HA 4.828 4.828 4.941 -0.113 RESID 40 (Y): C 174.790 174.790 174.909 -0.119 RESID 40 (Y): CA 55.620 55.620 56.447 -0.827 RESID 40 (Y): CB 41.480 41.480 42.569 -1.089 RESID 40 (Y): H 9.170 9.170 9.253 -0.083 RESID 41 (T): N 113.390 113.390 115.609 -2.219 RESID 41 (T): HA 5.329 5.329 4.757 0.572 RESID 41 (T): C 172.180 172.180 172.448 -0.268 RESID 41 (T): CA 59.080 59.080 61.298 -2.219 RESID 41 (T): CB 72.020 72.020 70.360 1.660 RESID 41 (T): H 8.675 8.675 8.367 0.308 RESID 42 (A): N 124.640 124.640 128.593 -3.953 RESID 42 (A): HA 4.477 4.477 4.741 -0.264 RESID 42 (A): C 175.610 175.610 174.848 0.762 RESID 42 (A): CA 51.360 51.360 50.754 0.606 RESID 42 (A): CB 24.130 24.130 22.835 1.295 RESID 42 (A): H 7.974 7.974 9.079 -1.105 RESID 43 (N): N 120.450 120.450 119.662 0.788 RESID 43 (N): HA 5.063 5.063 4.918 0.145 RESID 43 (N): C 173.950 173.950 175.031 -1.081 RESID 43 (N): CA 51.510 51.510 52.801 -1.291 RESID 43 (N): CB 39.340 39.340 40.253 -0.913 RESID 43 (N): H 9.139 9.139 9.176 -0.037 RESID 44 (R): N 115.130 115.130 119.810 -4.680 RESID 44 (R): HA 3.639 3.639 3.909 -0.270 RESID 44 (R): C 178.050 178.050 175.534 2.516 RESID 44 (R): CA 57.180 57.180 56.844 0.336 RESID 44 (R): CB 31.960 31.960 29.425 2.535 RESID 44 (R): H 8.532 8.532 8.489 0.043 RESID 45 (N): N 118.470 118.470 117.048 1.422 RESID 45 (N): HA 4.425 4.425 4.085 0.340 RESID 45 (N): C 174.380 174.380 173.552 0.828 RESID 45 (N): CA 54.540 54.540 53.999 0.541 RESID 45 (N): CB 36.530 36.530 37.136 -0.607 RESID 45 (N): H 7.821 7.821 8.551 -0.730 RESID 46 (E): N 118.810 118.810 118.396 0.414 RESID 46 (E): HA 4.592 4.592 4.598 -0.006 RESID 46 (E): C 174.330 174.330 174.288 0.042 RESID 46 (E): CA 55.310 55.310 54.969 0.341 RESID 46 (E): CB 33.380 33.380 32.919 0.461 RESID 46 (E): H 7.505 7.505 7.698 -0.193 RESID 47 (E): N 122.760 122.760 125.902 -3.142 RESID 47 (E): HA 5.284 5.284 5.203 0.081 RESID 47 (E): C 176.870 176.870 175.707 1.163 RESID 47 (E): CA 54.690 54.690 55.096 -0.406 RESID 47 (E): CB 32.040 32.040 31.499 0.541 RESID 47 (E): H 8.353 8.353 8.692 -0.339 RESID 48 (I): N 121.000 121.000 119.013 1.987 RESID 48 (I): HA 4.782 4.782 4.782 0.000 RESID 48 (I): C 174.560 174.560 175.186 -0.626 RESID 48 (I): CA 59.590 59.590 59.250 0.340 RESID 48 (I): CB 41.310 41.310 40.420 0.889 RESID 48 (I): H 9.274 9.274 8.910 0.364 RESID 49 (T): N 115.490 115.490 116.100 -0.610 RESID 49 (T): HA 4.994 4.994 5.001 -0.007 RESID 49 (T): C 174.710 174.710 173.640 1.070 RESID 49 (T): CA 61.030 61.030 61.882 -0.852 RESID 49 (T): CB 70.020 70.020 70.555 -0.535 RESID 49 (T): H 8.118 8.118 8.139 -0.021 RESID 50 (I): N 128.130 128.130 126.605 1.525 RESID 50 (I): HA 3.700 3.700 4.176 -0.476 RESID 50 (I): C 175.000 175.000 175.024 -0.024 RESID 50 (I): CA 60.900 60.900 60.416 0.484 RESID 50 (I): CB 39.580 39.580 38.508 1.072 RESID 50 (I): H 8.805 8.805 9.073 -0.268 RESID 51 (E): N 123.510 123.510 128.140 -4.630 RESID 51 (E): HA 3.604 3.604 3.880 -0.276 RESID 51 (E): C 175.570 175.570 175.035 0.535 RESID 51 (E): CA 58.490 58.490 57.557 0.933 RESID 51 (E): CB 26.490 26.490 27.980 -1.490 RESID 51 (E): H 8.829 8.829 9.093 -0.264 RESID 52 (E): N 117.480 117.480 109.835 7.645 RESID 52 (E): HA 4.121 4.121 3.829 0.292 RESID 52 (E): C 176.020 176.020 175.139 0.881 RESID 52 (E): CA 56.590 56.590 57.530 -0.940 RESID 52 (E): CB 29.040 29.040 27.818 1.222 RESID 52 (E): H 7.161 7.161 8.527 -1.366 RESID 53 (Y): N 122.990 122.990 120.043 2.947 RESID 53 (Y): HA 4.764 4.764 4.554 0.210 RESID 53 (Y): C 175.260 175.260 175.121 0.139 RESID 53 (Y): CA 56.180 56.180 55.829 0.351 RESID 53 (Y): CB 39.050 39.050 38.519 0.531 RESID 53 (Y): H 8.352 8.352 7.559 0.793 RESID 54 (K): N 122.720 122.720 125.487 -2.767 RESID 54 (K): HA 4.765 4.765 4.852 -0.087 RESID 54 (K): C 176.810 176.810 175.402 1.408 RESID 54 (K): CA 55.770 55.770 55.233 0.537 RESID 54 (K): CB 32.990 32.990 33.282 -0.292 RESID 54 (K): H 8.328 8.328 8.724 -0.396 RESID 55 (V): N 125.310 125.310 124.050 1.260 RESID 55 (V): HA 4.551 4.551 4.578 -0.027 RESID 55 (V): C 173.980 173.980 174.201 -0.221 RESID 55 (V): CA 60.950 60.950 61.179 -0.229 RESID 55 (V): CB 35.710 35.710 34.069 1.641 RESID 55 (V): H 8.924 8.924 8.919 0.005 RESID 56 (F): N 127.450 127.450 130.081 -2.631 RESID 56 (F): HA 4.918 4.918 4.902 0.016 RESID 56 (F): C 174.240 174.240 173.941 0.299 RESID 56 (F): CA 57.310 57.310 56.260 1.050 RESID 56 (F): CB 41.680 41.680 41.127 0.553 RESID 56 (F): H 9.064 9.064 9.137 -0.073 RESID 57 (V): N 130.280 130.280 129.172 1.108 RESID 57 (V): HA 4.068 4.068 4.221 -0.153 RESID 57 (V): C 175.310 175.310 174.577 0.733 RESID 57 (V): CA 61.770 61.770 61.381 0.389 RESID 57 (V): CB 31.720 31.720 31.970 -0.250 RESID 57 (V): H 7.908 7.908 8.653 -0.745 RESID 58 (N): N 124.480 124.480 127.081 -2.601 RESID 58 (N): HA 4.597 4.597 4.644 -0.047 RESID 58 (N): C 177.610 177.610 176.282 1.328 RESID 58 (N): CA 51.560 51.560 52.821 -1.261 RESID 58 (N): CB 38.890 38.890 41.147 -2.257 RESID 58 (N): H 7.886 7.886 8.623 -0.737 RESID 59 (E): N 115.500 115.500 120.222 -4.722 RESID 59 (E): HA 3.945 3.945 3.969 -0.024 RESID 59 (E): C 175.740 175.740 176.366 -0.626 RESID 59 (E): CA 58.570 58.570 59.173 -0.603 RESID 59 (E): CB 28.850 28.850 29.006 -0.156 RESID 59 (E): H 8.585 8.585 8.995 -0.410 RESID 60 (A): N 123.070 123.070 119.228 3.842 RESID 60 (A): HA 4.708 4.708 4.428 0.280 RESID 60 (A): C 175.810 175.810 176.721 -0.911 RESID 60 (A): CA 50.560 50.560 51.612 -1.052 RESID 60 (A): CB 18.390 18.390 18.583 -0.193 RESID 60 (A): H 7.730 7.730 7.885 -0.155 RESID 61 (C): N 107.570 107.570 113.599 -6.029 RESID 61 (C): HA 3.784 3.784 3.838 -0.054 RESID 61 (C): C 172.820 172.820 173.257 -0.437 RESID 61 (C): CA 54.720 54.720 59.119 -4.399 RESID 61 (C): CB 31.330 31.330 23.537 7.793 RESID 61 (C): H 7.729 7.729 7.630 0.099 RESID 62 (H): N 115.360 115.360 119.333 -3.973 RESID 62 (H): HA 5.011 5.011 4.707 0.304 RESID 62 (H): C 172.730 172.730 172.936 -0.206 RESID 62 (H): CA 52.560 52.560 53.160 -0.600 RESID 62 (H): CB 29.740 29.740 32.424 -2.684 RESID 62 (H): H 7.800 7.800 7.442 0.358 RESID 63 (P): HA 5.142 5.142 4.809 0.333 RESID 63 (P): C 175.740 175.740 175.220 0.520 RESID 63 (P): CA 61.440 61.440 62.242 -0.802 RESID 63 (P): CB 32.460 32.460 32.796 -0.336 RESID 64 (Y): N 118.700 118.700 121.764 -3.064 RESID 64 (Y): HA 4.476 4.476 4.952 -0.476 RESID 64 (Y): C 174.610 174.610 173.937 0.673 RESID 64 (Y): CA 56.690 56.690 55.632 1.058 RESID 64 (Y): CB 41.930 41.930 41.061 0.869 RESID 64 (Y): H 8.805 8.805 9.013 -0.208 RESID 65 (P): HA 4.481 4.481 4.865 -0.384 RESID 65 (P): C 173.360 173.360 175.307 -1.947 RESID 65 (P): CA 62.750 62.750 62.413 0.337 RESID 65 (P): CB 34.420 34.420 33.405 1.015 RESID 66 (V): N 113.010 113.010 117.275 -4.265 RESID 66 (V): HA 3.847 3.847 3.835 0.012 RESID 66 (V): C 175.210 175.210 176.278 -1.068 RESID 66 (V): CA 63.900 63.900 63.882 0.018 RESID 66 (V): CB 32.870 32.870 31.903 0.967 RESID 66 (V): H 7.680 7.680 8.273 -0.593 RESID 67 (I): N 116.180 116.180 118.717 -2.537 RESID 67 (I): HA 4.832 4.832 5.001 -0.169 RESID 67 (I): C 176.980 176.980 176.065 0.915 RESID 67 (I): CA 58.900 58.900 59.814 -0.914 RESID 67 (I): CB 39.170 39.170 38.411 0.759 RESID 67 (I): H 7.227 7.227 7.532 -0.305 RESID 68 (L): N 126.140 126.140 128.699 -2.559 RESID 68 (L): HA 4.341 4.341 4.429 -0.088 RESID 68 (L): C 178.170 178.170 176.910 1.260 RESID 68 (L): CA 53.050 53.050 53.155 -0.105 RESID 68 (L): CB 40.450 40.450 41.711 -1.261 RESID 68 (L): H 8.492 8.492 8.658 -0.166 RESID 69 (P): HA 4.237 4.237 4.161 0.076 RESID 69 (P): C 176.490 176.490 176.691 -0.201 RESID 69 (P): CA 65.130 65.130 64.614 0.516 RESID 69 (P): CB 31.700 31.700 31.523 0.177 RESID 70 (D): N 113.540 113.540 116.659 -3.119 RESID 70 (D): HA 4.538 4.538 4.525 0.013 RESID 70 (D): C 176.690 176.690 175.708 0.982 RESID 70 (D): CA 53.100 53.100 53.679 -0.579 RESID 70 (D): CB 39.400 39.400 40.754 -1.354 RESID 70 (D): H 7.138 7.138 7.697 -0.559 RESID 71 (K): N 111.520 111.520 118.488 -6.968 RESID 71 (K): HA 3.641 3.641 3.960 -0.319 RESID 71 (K): C 176.130 176.130 174.445 1.685 RESID 71 (K): CA 58.540 58.540 57.053 1.487 RESID 71 (K): CB 26.530 26.530 30.098 -3.568 RESID 71 (K): H 8.417 8.417 7.879 0.538 RESID 72 (S): N 117.210 117.210 114.510 2.700 RESID 72 (S): HA 4.725 4.725 5.222 -0.497 RESID 72 (S): C 172.220 172.220 173.872 -1.652 RESID 72 (S): CA 59.360 59.360 57.380 1.980 RESID 72 (S): CB 63.970 63.970 65.439 -1.469 RESID 72 (S): H 8.224 8.224 7.507 0.717 RESID 73 (V): N 119.690 119.690 126.596 -6.906 RESID 73 (V): HA 4.897 4.897 4.227 0.670 RESID 73 (V): C 176.110 176.110 174.182 1.928 RESID 73 (V): CA 61.030 61.030 62.308 -1.278 RESID 73 (V): CB 35.230 35.230 32.791 2.439 RESID 73 (V): H 8.652 8.652 9.279 -0.627 RESID 74 (L): N 125.700 125.700 129.761 -4.061 RESID 74 (L): HA 5.653 5.653 5.326 0.327 RESID 74 (L): C 176.930 176.930 176.086 0.844 RESID 74 (L): CA 52.900 52.900 53.702 -0.802 RESID 74 (L): CB 45.120 45.120 43.160 1.960 RESID 74 (L): H 9.384 9.384 8.870 0.514 RESID 75 (S): N 113.950 113.950 120.454 -6.504 RESID 75 (S): HA 4.643 4.643 4.727 -0.084 RESID 75 (S): C 173.860 173.860 173.385 0.475 RESID 75 (S): CA 56.870 56.870 57.389 -0.519 RESID 75 (S): CB 65.770 65.770 64.866 0.904 RESID 75 (S): H 8.779 8.779 9.166 -0.387 RESID 76 (G): N 112.190 112.190 113.753 -1.563 RESID 76 (G): C 172.910 172.910 171.970 0.940 RESID 76 (G): CA 45.230 45.230 44.418 0.812 RESID 76 (G): H 8.964 8.964 8.327 0.637 RESID 77 (D): N 117.990 117.990 122.883 -4.893 RESID 77 (D): HA 4.657 4.657 4.721 -0.064 RESID 77 (D): C 175.280 175.280 174.297 0.983 RESID 77 (D): CA 52.130 52.130 52.737 -0.607 RESID 77 (D): CB 44.440 44.440 44.778 -0.338 RESID 77 (D): H 8.510 8.510 8.673 -0.163 RESID 78 (F): N 121.600 121.600 117.904 3.696 RESID 78 (F): HA 5.148 5.148 4.675 0.473 RESID 78 (F): C 178.580 178.580 177.637 0.943 RESID 78 (F): CA 58.360 58.360 58.988 -0.628 RESID 78 (F): CB 40.100 40.100 39.360 0.740 RESID 78 (F): H 9.561 9.561 9.047 0.514 RESID 79 (T): N 121.410 121.410 120.855 0.555 RESID 79 (T): HA 3.844 3.844 4.092 -0.248 RESID 79 (T): C 176.650 176.650 176.587 0.063 RESID 79 (T): CA 65.310 65.310 65.123 0.187 RESID 79 (T): CB 68.770 68.770 68.566 0.204 RESID 79 (T): H 9.131 9.131 8.928 0.203 RESID 80 (S): N 114.950 114.950 118.034 -3.084 RESID 80 (S): HA 4.296 4.296 4.316 -0.020 RESID 80 (S): C 175.280 175.280 174.912 0.368 RESID 80 (S): CA 59.640 59.640 60.867 -1.227 RESID 80 (S): CB 63.090 63.090 62.931 0.159 RESID 80 (S): H 8.374 8.374 8.537 -0.163 RESID 81 (A): N 124.730 124.730 121.822 2.908 RESID 81 (A): HA 4.212 4.212 4.376 -0.164 RESID 81 (A): C 178.240 178.240 175.959 2.281 RESID 81 (A): CA 53.230 53.230 52.349 0.881 RESID 81 (A): CB 18.700 18.700 19.430 -0.730 RESID 81 (A): H 7.915 7.915 7.670 0.245 RESID 82 (Y): N 118.210 118.210 117.648 0.562 RESID 82 (Y): HA 4.391 4.391 4.485 -0.094 RESID 82 (Y): C 175.840 175.840 174.656 1.184 RESID 82 (Y): CA 58.410 58.410 57.721 0.689 RESID 82 (Y): CB 38.880 38.880 41.005 -2.125 RESID 82 (Y): H 7.761 7.761 7.285 0.476 RESID 83 (A): N 124.170 124.170 118.850 5.320 RESID 83 (A): HA 4.229 4.229 3.823 0.406 RESID 83 (A): C 177.310 177.310 177.718 -0.408 RESID 83 (A): CA 52.310 52.310 52.666 -0.355 RESID 83 (A): CB 19.650 19.650 16.955 2.695 RESID 83 (A): H 7.758 7.758 8.574 -0.816 RESID 84 (D): N 119.930 119.930 117.453 2.477 RESID 84 (D): HA 4.580 4.580 4.422 0.158 RESID 84 (D): C 176.440 176.440 176.323 0.117 RESID 84 (D): CA 54.280 54.280 54.584 -0.304 RESID 84 (D): CB 41.360 41.360 40.647 0.713 RESID 84 (D): H 8.095 8.095 8.370 -0.275 RESID 85 (D): N 120.680 120.680 115.578 5.102 RESID 85 (D): HA 4.599 4.599 4.415 0.184 RESID 85 (D): C 176.470 176.470 175.775 0.695 RESID 85 (D): CA 54.280 54.280 54.094 0.186 RESID 85 (D): CB 41.340 41.340 40.278 1.062 RESID 85 (D): H 8.211 8.211 7.909 0.302 RESID 86 (D): N 120.940 120.940 121.992 -1.052 RESID 86 (D): HA 4.602 4.602 4.459 0.143 RESID 86 (D): C 176.960 176.960 175.759 1.201 RESID 86 (D): CA 54.540 54.540 54.988 -0.448 RESID 86 (D): CB 41.300 41.300 41.539 -0.239 RESID 86 (D): H 8.284 8.284 7.582 0.702 RESID 87 (E): N 121.200 121.200 125.674 -4.474 RESID 87 (E): HA 4.329 4.329 4.224 0.105 RESID 87 (E): C 177.110 177.110 176.406 0.704 RESID 87 (E): CA 56.740 56.740 56.809 -0.069 RESID 87 (E): CB 30.010 30.010 30.431 -0.421 RESID 87 (E): H 8.341 8.341 8.502 -0.161 RESID 88 (S): N 117.100 117.100 119.180 -2.080 RESID 88 (S): HA 4.467 4.467 4.536 -0.069 RESID 88 (S): C 174.200 174.200 174.242 -0.042 RESID 88 (S): CA 58.590 58.590 58.060 0.530 RESID 88 (S): CB 63.930 63.930 63.875 0.055 RESID 88 (S): H 8.331 8.331 8.580 -0.249 N HA C CA CB H RESID 13 (E): -1.483 -0.187 1.637 1.591 0.213 0.218 RESID 14 (N): -2.789 -0.202 1.491 1.044 -0.567 -0.101 RESID 15 (L): 2.260 -0.392 1.098 1.624 -0.942 -0.283 RESID 16 (Y): -2.579 -0.022 0.776 0.675 1.154 -0.789 RESID 17 (F): -5.357 0.465 -1.090 -2.857 -0.107 -0.108 RESID 18 (Q): 2.243 0.222 0.439 -0.380 0.195 -0.050 RESID 19 (G): 1.833 ----- 1.049 0.615 ----- 0.175 RESID 21 (M): -1.058 -0.433 -0.289 -0.096 -1.367 -0.977 RESID 22 (A): -3.398 -0.220 0.346 -0.229 -0.163 -0.459 RESID 23 (W): -4.274 0.051 1.031 0.920 0.159 -0.598 RESID 24 (K): 3.630 0.177 -0.668 0.677 0.026 0.004 RESID 25 (D): -1.228 -0.187 1.461 1.071 1.639 -0.245 RESID 26 (C): -2.928 0.410 1.948 -6.147 7.872 0.281 RESID 27 (I): 0.547 -0.084 1.601 0.539 -1.525 -0.090 RESID 28 (I): -0.090 0.194 0.929 -0.187 0.025 -0.046 RESID 29 (Q): -1.686 -0.049 -0.982 0.033 1.245 -0.081 RESID 30 (R): -3.515 0.478 -0.589 -1.486 2.716 -0.743 RESID 31 (Y): 0.520 0.173 1.401 -0.589 1.249 0.190 RESID 32 (K): -1.715 -0.115 -0.567 1.440 2.065 0.237 RESID 33 (D): -2.254 -0.081 0.160 0.143 0.022 0.371 RESID 34 (G): 0.330 ----- -0.272 0.431 ----- -0.245 RESID 35 (D): -0.680 0.078 0.945 -0.100 0.013 0.032 RESID 36 (V): 1.216 0.200 0.969 0.471 -0.759 0.345 RESID 37 (N): -0.102 0.055 -0.115 -0.092 1.303 0.243 RESID 38 (N): -1.950 -0.115 -0.303 0.216 1.659 -0.251 RESID 39 (I): -3.142 0.438 -1.389 -0.777 2.235 -0.298 RESID 40 (Y): -5.165 -0.113 -0.119 -0.827 -1.089 -0.083 RESID 41 (T): -2.219 0.572 -0.268 -2.219 1.660 0.308 RESID 42 (A): -3.953 -0.264 0.762 0.606 1.295 -1.105 RESID 43 (N): 0.788 0.145 -1.081 -1.291 -0.913 -0.037 RESID 44 (R): -4.680 -0.270 2.516 0.336 2.535 0.043 RESID 45 (N): 1.422 0.340 0.828 0.541 -0.607 -0.730 RESID 46 (E): 0.414 -0.006 0.042 0.341 0.461 -0.193 RESID 47 (E): -3.142 0.081 1.163 -0.406 0.541 -0.339 RESID 48 (I): 1.987 0.000 -0.626 0.340 0.889 0.364 RESID 49 (T): -0.610 -0.007 1.070 -0.852 -0.535 -0.021 RESID 50 (I): 1.525 -0.476 -0.024 0.484 1.072 -0.268 RESID 51 (E): -4.630 -0.276 0.535 0.933 -1.490 -0.264 RESID 52 (E): 7.645 0.292 0.881 -0.940 1.222 -1.366 RESID 53 (Y): 2.947 0.210 0.139 0.351 0.531 0.793 RESID 54 (K): -2.767 -0.087 1.408 0.537 -0.292 -0.396 RESID 55 (V): 1.260 -0.027 -0.221 -0.229 1.641 0.005 RESID 56 (F): -2.631 0.016 0.299 1.050 0.553 -0.073 RESID 57 (V): 1.108 -0.153 0.733 0.389 -0.250 -0.745 RESID 58 (N): -2.601 -0.047 1.328 -1.261 -2.257 -0.737 RESID 59 (E): -4.722 -0.024 -0.626 -0.603 -0.156 -0.410 RESID 60 (A): 3.842 0.280 -0.911 -1.052 -0.193 -0.155 RESID 61 (C): -6.029 -0.054 -0.437 -4.399 7.793 0.099 RESID 62 (H): -3.973 0.304 -0.206 -0.600 -2.684 0.358 RESID 63 (P): ----- 0.333 0.520 -0.802 -0.336 ----- RESID 64 (Y): -3.064 -0.476 0.673 1.058 0.869 -0.208 RESID 65 (P): ----- -0.384 -1.947 0.337 1.015 ----- RESID 66 (V): -4.265 0.012 -1.068 0.018 0.967 -0.593 RESID 67 (I): -2.537 -0.169 0.915 -0.914 0.759 -0.305 RESID 68 (L): -2.559 -0.088 1.260 -0.105 -1.261 -0.166 RESID 69 (P): ----- 0.076 -0.201 0.516 0.177 ----- RESID 70 (D): -3.119 0.013 0.982 -0.579 -1.354 -0.559 RESID 71 (K): -6.968 -0.319 1.685 1.487 -3.568 0.538 RESID 72 (S): 2.700 -0.497 -1.652 1.980 -1.469 0.717 RESID 73 (V): -6.906 0.670 1.928 -1.278 2.439 -0.627 RESID 74 (L): -4.061 0.327 0.844 -0.802 1.960 0.514 RESID 75 (S): -6.504 -0.084 0.475 -0.519 0.904 -0.387 RESID 76 (G): -1.563 ----- 0.940 0.812 ----- 0.637 RESID 77 (D): -4.893 -0.064 0.983 -0.607 -0.338 -0.163 RESID 78 (F): 3.696 0.473 0.943 -0.628 0.740 0.514 RESID 79 (T): 0.555 -0.248 0.063 0.187 0.204 0.203 RESID 80 (S): -3.084 -0.020 0.368 -1.227 0.159 -0.163 RESID 81 (A): 2.908 -0.164 2.281 0.881 -0.730 0.245 RESID 82 (Y): 0.562 -0.094 1.184 0.689 -2.125 0.476 RESID 83 (A): 5.320 0.406 -0.408 -0.355 2.695 -0.816 RESID 84 (D): 2.477 0.158 0.117 -0.304 0.713 -0.275 RESID 85 (D): 5.102 0.184 0.695 0.186 1.062 0.302 RESID 86 (D): -1.052 0.143 1.201 -0.448 -0.239 0.702 RESID 87 (E): -4.474 0.105 0.704 -0.069 -0.421 -0.161 RESID 88 (S): -2.080 -0.069 -0.042 0.530 0.055 -0.249 DATA CS_STAT_INFO N RMS: 3.311 ppm Count: 73 Average Difference: 1.178 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 79 Average Difference: -0.030 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 76 Average Difference: -0.429 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 76 Average Difference: 0.141 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.812 ppm Count: 73 Average Difference: -0.425 +/- 1.774 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 73 Average Difference: 0.112 +/- 0.441 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 121.644 -1.294 RESID 12 (R): HA 4.270 4.270 4.125 0.145 RESID 12 (R): C 177.000 177.000 175.671 1.329 RESID 12 (R): CA 56.540 56.540 57.147 -0.607 RESID 12 (R): CB 30.550 30.550 30.455 0.095 RESID 12 (R): H 8.158 8.158 8.283 -0.125 RESID 13 (E): N 120.740 120.740 120.981 -0.241 RESID 13 (E): HA 4.180 4.180 4.385 -0.205 RESID 13 (E): C 176.890 176.890 175.348 1.542 RESID 13 (E): CA 57.510 57.510 55.335 2.175 RESID 13 (E): CB 29.480 29.480 29.149 0.331 RESID 13 (E): H 8.623 8.623 8.323 0.300 RESID 14 (N): N 118.460 118.460 121.913 -3.453 RESID 14 (N): HA 4.697 4.697 4.864 -0.167 RESID 14 (N): C 175.760 175.760 174.870 0.890 RESID 14 (N): CA 53.640 53.640 52.972 0.668 RESID 14 (N): CB 38.780 38.780 39.735 -0.955 RESID 14 (N): H 8.281 8.281 8.587 -0.306 RESID 15 (L): N 121.630 121.630 122.338 -0.708 RESID 15 (L): HA 4.174 4.174 4.635 -0.461 RESID 15 (L): C 177.510 177.510 176.252 1.258 RESID 15 (L): CA 55.820 55.820 54.258 1.562 RESID 15 (L): CB 42.230 42.230 43.456 -1.226 RESID 15 (L): H 7.987 7.987 8.409 -0.422 RESID 16 (Y): N 118.950 118.950 123.153 -4.203 RESID 16 (Y): HA 4.445 4.445 4.428 0.017 RESID 16 (Y): C 176.240 176.240 174.904 1.336 RESID 16 (Y): CA 58.180 58.180 57.268 0.912 RESID 16 (Y): CB 38.540 38.540 37.724 0.816 RESID 16 (Y): H 7.930 7.930 8.576 -0.646 RESID 17 (F): N 120.450 120.450 128.679 -8.229 RESID 17 (F): HA 4.500 4.500 4.267 0.233 RESID 17 (F): C 176.000 176.000 174.402 1.598 RESID 17 (F): CA 57.820 57.820 58.054 -0.234 RESID 17 (F): CB 39.290 39.290 38.453 0.837 RESID 17 (F): H 7.905 7.905 7.969 -0.064 RESID 18 (Q): N 121.060 121.060 125.990 -4.930 RESID 18 (Q): HA 4.202 4.202 4.253 -0.051 RESID 18 (Q): C 176.650 176.650 176.448 0.202 RESID 18 (Q): CA 56.130 56.130 56.065 0.066 RESID 18 (Q): CB 28.920 28.920 29.707 -0.787 RESID 18 (Q): H 8.108 8.108 7.728 0.380 RESID 19 (G): N 108.550 108.550 111.479 -2.929 RESID 19 (G): C 174.300 174.300 172.963 1.337 RESID 19 (G): CA 45.480 45.480 45.059 0.421 RESID 19 (G): H 7.992 7.992 8.816 -0.824 RESID 21 (M): N 120.770 120.770 119.402 1.368 RESID 21 (M): HA 4.209 4.209 4.628 -0.419 RESID 21 (M): C 175.130 175.130 174.809 0.321 RESID 21 (M): CA 55.080 55.080 55.207 -0.127 RESID 21 (M): CB 32.990 32.990 31.644 1.346 RESID 21 (M): H 7.862 7.862 8.704 -0.842 RESID 22 (A): N 125.190 125.190 126.708 -1.518 RESID 22 (A): HA 4.295 4.295 4.546 -0.251 RESID 22 (A): C 177.160 177.160 175.985 1.175 RESID 22 (A): CA 51.430 51.430 51.748 -0.318 RESID 22 (A): CB 18.380 18.380 19.773 -1.393 RESID 22 (A): H 8.020 8.020 8.358 -0.338 RESID 23 (W): N 121.410 121.410 124.410 -3.000 RESID 23 (W): HA 4.700 4.700 4.856 -0.156 RESID 23 (W): C 177.300 177.300 176.544 0.756 RESID 23 (W): CA 57.330 57.330 56.087 1.243 RESID 23 (W): CB 30.760 30.760 30.364 0.396 RESID 23 (W): H 7.831 7.831 9.677 -1.846 RESID 24 (K): N 123.240 123.240 118.844 4.396 RESID 24 (K): HA 4.672 4.672 4.744 -0.072 RESID 24 (K): C 177.240 177.240 178.215 -0.975 RESID 24 (K): CA 55.310 55.310 54.336 0.974 RESID 24 (K): CB 33.570 33.570 33.592 -0.022 RESID 24 (K): H 8.127 8.127 8.187 -0.060 RESID 25 (D): N 119.330 119.330 121.393 -2.063 RESID 25 (D): HA 4.509 4.509 4.691 -0.182 RESID 25 (D): C 177.380 177.380 176.476 0.904 RESID 25 (D): CA 58.600 58.600 57.711 0.889 RESID 25 (D): CB 43.580 43.580 41.760 1.820 RESID 25 (D): H 8.268 8.268 8.435 -0.167 RESID 26 (C): N 113.790 113.790 116.739 -2.949 RESID 26 (C): HA 5.446 5.446 5.063 0.383 RESID 26 (C): C 175.350 175.350 173.553 1.797 RESID 26 (C): CA 52.180 52.180 58.473 -6.293 RESID 26 (C): CB 38.460 38.460 30.575 7.885 RESID 26 (C): H 8.859 8.859 8.426 0.433 RESID 27 (I): N 123.520 123.520 122.876 0.644 RESID 27 (I): HA 4.655 4.655 4.576 0.079 RESID 27 (I): C 174.910 174.910 173.282 1.628 RESID 27 (I): CA 60.080 60.080 59.670 0.410 RESID 27 (I): CB 40.130 40.130 41.602 -1.472 RESID 27 (I): H 9.092 9.092 9.192 -0.100 RESID 28 (I): N 128.950 128.950 129.169 -0.219 RESID 28 (I): HA 5.081 5.081 4.934 0.147 RESID 28 (I): C 175.610 175.610 174.690 0.920 RESID 28 (I): CA 57.920 57.920 58.017 -0.097 RESID 28 (I): CB 38.860 38.860 38.616 0.244 RESID 28 (I): H 9.102 9.102 9.047 0.055 RESID 29 (Q): N 125.250 125.250 126.856 -1.606 RESID 29 (Q): HA 4.767 4.767 4.741 0.026 RESID 29 (Q): C 173.960 173.960 174.900 -0.940 RESID 29 (Q): CA 55.150 55.150 54.938 0.213 RESID 29 (Q): CB 31.780 31.780 30.763 1.017 RESID 29 (Q): H 9.207 9.207 9.257 -0.050 RESID 30 (R): N 122.860 122.860 126.730 -3.870 RESID 30 (R): HA 5.352 5.352 4.791 0.561 RESID 30 (R): C 174.370 174.370 174.912 -0.542 RESID 30 (R): CA 53.970 53.970 55.629 -1.659 RESID 30 (R): CB 34.690 34.690 31.730 2.960 RESID 30 (R): H 8.345 8.345 9.017 -0.672 RESID 31 (Y): N 129.000 129.000 128.309 0.691 RESID 31 (Y): HA 5.082 5.082 5.210 -0.128 RESID 31 (Y): C 176.100 176.100 175.048 1.052 RESID 31 (Y): CA 57.150 57.150 57.724 -0.574 RESID 31 (Y): CB 40.840 40.840 40.641 0.199 RESID 31 (Y): H 10.000 10.000 9.729 0.271 RESID 32 (K): N 123.100 123.100 123.346 -0.246 RESID 32 (K): HA 4.541 4.541 4.699 -0.158 RESID 32 (K): C 175.920 175.920 175.995 -0.075 RESID 32 (K): CA 56.330 56.330 54.474 1.856 RESID 32 (K): CB 35.680 35.680 34.698 0.982 RESID 32 (K): H 8.819 8.819 9.027 -0.208 RESID 33 (D): N 125.570 125.570 126.737 -1.167 RESID 33 (D): HA 4.311 4.311 4.392 -0.081 RESID 33 (D): C 176.370 176.370 176.291 0.079 RESID 33 (D): CA 55.850 55.850 55.961 -0.111 RESID 33 (D): CB 39.770 39.770 40.177 -0.407 RESID 33 (D): H 9.108 9.108 9.389 -0.281 RESID 34 (G): N 104.450 104.450 104.816 -0.366 RESID 34 (G): C 173.610 173.610 173.677 -0.067 RESID 34 (G): CA 45.660 45.660 45.114 0.546 RESID 34 (G): H 8.576 8.576 8.406 0.170 RESID 35 (D): N 119.510 119.510 119.612 -0.102 RESID 35 (D): HA 5.075 5.075 4.962 0.113 RESID 35 (D): C 175.890 175.890 174.908 0.982 RESID 35 (D): CA 52.610 52.610 52.426 0.184 RESID 35 (D): CB 43.860 43.860 43.381 0.479 RESID 35 (D): H 7.727 7.727 7.878 -0.151 RESID 36 (V): N 122.140 122.140 121.235 0.905 RESID 36 (V): HA 3.673 3.673 3.411 0.262 RESID 36 (V): C 175.940 175.940 175.074 0.866 RESID 36 (V): CA 63.640 63.640 62.244 1.396 RESID 36 (V): CB 31.510 31.510 32.173 -0.663 RESID 36 (V): H 8.709 8.709 8.312 0.397 RESID 37 (N): N 127.390 127.390 128.146 -0.756 RESID 37 (N): HA 4.781 4.781 4.681 0.100 RESID 37 (N): C 174.940 174.940 175.026 -0.086 RESID 37 (N): CA 53.900 53.900 54.718 -0.818 RESID 37 (N): CB 41.840 41.840 40.118 1.722 RESID 37 (N): H 9.259 9.259 8.826 0.433 RESID 38 (N): N 115.230 115.230 117.140 -1.910 RESID 38 (N): HA 4.694 4.694 4.799 -0.105 RESID 38 (N): C 172.760 172.760 173.108 -0.348 RESID 38 (N): CA 52.640 52.640 52.360 0.280 RESID 38 (N): CB 43.820 43.820 41.978 1.842 RESID 38 (N): H 7.836 7.836 8.153 -0.317 RESID 39 (I): N 117.770 117.770 120.917 -3.147 RESID 39 (I): HA 4.747 4.747 4.283 0.464 RESID 39 (I): C 173.850 173.850 175.170 -1.320 RESID 39 (I): CA 59.720 59.720 60.523 -0.802 RESID 39 (I): CB 40.800 40.800 38.657 2.143 RESID 39 (I): H 7.927 7.927 8.204 -0.277 RESID 40 (Y): N 122.940 122.940 127.838 -4.898 RESID 40 (Y): HA 4.828 4.828 4.887 -0.059 RESID 40 (Y): C 174.790 174.790 174.815 -0.025 RESID 40 (Y): CA 55.620 55.620 56.340 -0.720 RESID 40 (Y): CB 41.480 41.480 42.654 -1.174 RESID 40 (Y): H 9.170 9.170 9.181 -0.011 RESID 41 (T): N 113.390 113.390 114.662 -1.272 RESID 41 (T): HA 5.329 5.329 4.705 0.624 RESID 41 (T): C 172.180 172.180 172.469 -0.289 RESID 41 (T): CA 59.080 59.080 61.260 -2.180 RESID 41 (T): CB 72.020 72.020 70.395 1.625 RESID 41 (T): H 8.675 8.675 8.325 0.350 RESID 42 (A): N 124.640 124.640 127.413 -2.773 RESID 42 (A): HA 4.477 4.477 4.833 -0.356 RESID 42 (A): C 175.610 175.610 175.244 0.366 RESID 42 (A): CA 51.360 51.360 50.744 0.616 RESID 42 (A): CB 24.130 24.130 22.623 1.507 RESID 42 (A): H 7.974 7.974 8.954 -0.980 RESID 43 (N): N 120.450 120.450 120.583 -0.133 RESID 43 (N): HA 5.063 5.063 4.867 0.196 RESID 43 (N): C 173.950 173.950 175.079 -1.129 RESID 43 (N): CA 51.510 51.510 52.792 -1.282 RESID 43 (N): CB 39.340 39.340 40.208 -0.868 RESID 43 (N): H 9.139 9.139 9.243 -0.104 RESID 44 (R): N 115.130 115.130 119.775 -4.645 RESID 44 (R): HA 3.639 3.639 4.195 -0.556 RESID 44 (R): C 178.050 178.050 175.467 2.583 RESID 44 (R): CA 57.180 57.180 56.293 0.887 RESID 44 (R): CB 31.960 31.960 29.359 2.601 RESID 44 (R): H 8.532 8.532 8.597 -0.065 RESID 45 (N): N 118.470 118.470 119.449 -0.979 RESID 45 (N): HA 4.425 4.425 4.166 0.259 RESID 45 (N): C 174.380 174.380 173.951 0.429 RESID 45 (N): CA 54.540 54.540 54.386 0.154 RESID 45 (N): CB 36.530 36.530 37.344 -0.814 RESID 45 (N): H 7.821 7.821 8.429 -0.608 RESID 46 (E): N 118.810 118.810 119.988 -1.178 RESID 46 (E): HA 4.592 4.592 4.614 -0.022 RESID 46 (E): C 174.330 174.330 173.906 0.424 RESID 46 (E): CA 55.310 55.310 55.172 0.138 RESID 46 (E): CB 33.380 33.380 33.935 -0.555 RESID 46 (E): H 7.505 7.505 7.944 -0.439 RESID 47 (E): N 122.760 122.760 128.469 -5.709 RESID 47 (E): HA 5.284 5.284 5.321 -0.037 RESID 47 (E): C 176.870 176.870 176.231 0.639 RESID 47 (E): CA 54.690 54.690 54.923 -0.234 RESID 47 (E): CB 32.040 32.040 30.889 1.151 RESID 47 (E): H 8.353 8.353 8.738 -0.385 RESID 48 (I): N 121.000 121.000 122.991 -1.991 RESID 48 (I): HA 4.782 4.782 4.764 0.018 RESID 48 (I): C 174.560 174.560 174.786 -0.226 RESID 48 (I): CA 59.590 59.590 59.313 0.277 RESID 48 (I): CB 41.310 41.310 40.203 1.107 RESID 48 (I): H 9.274 9.274 8.883 0.391 RESID 49 (T): N 115.490 115.490 115.799 -0.309 RESID 49 (T): HA 4.994 4.994 5.071 -0.077 RESID 49 (T): C 174.710 174.710 173.603 1.107 RESID 49 (T): CA 61.030 61.030 61.656 -0.625 RESID 49 (T): CB 70.020 70.020 70.617 -0.597 RESID 49 (T): H 8.118 8.118 8.161 -0.043 RESID 50 (I): N 128.130 128.130 125.741 2.389 RESID 50 (I): HA 3.700 3.700 4.167 -0.467 RESID 50 (I): C 175.000 175.000 175.007 -0.007 RESID 50 (I): CA 60.900 60.900 60.530 0.370 RESID 50 (I): CB 39.580 39.580 39.577 0.003 RESID 50 (I): H 8.805 8.805 9.018 -0.213 RESID 51 (E): N 123.510 123.510 126.487 -2.977 RESID 51 (E): HA 3.604 3.604 3.789 -0.185 RESID 51 (E): C 175.570 175.570 174.811 0.759 RESID 51 (E): CA 58.490 58.490 57.617 0.873 RESID 51 (E): CB 26.490 26.490 27.882 -1.392 RESID 51 (E): H 8.829 8.829 9.097 -0.268 RESID 52 (E): N 117.480 117.480 109.981 7.499 RESID 52 (E): HA 4.121 4.121 3.817 0.304 RESID 52 (E): C 176.020 176.020 175.138 0.882 RESID 52 (E): CA 56.590 56.590 57.312 -0.722 RESID 52 (E): CB 29.040 29.040 27.932 1.108 RESID 52 (E): H 7.161 7.161 8.407 -1.246 RESID 53 (Y): N 122.990 122.990 119.545 3.445 RESID 53 (Y): HA 4.764 4.764 4.577 0.187 RESID 53 (Y): C 175.260 175.260 175.145 0.115 RESID 53 (Y): CA 56.180 56.180 55.551 0.629 RESID 53 (Y): CB 39.050 39.050 38.924 0.126 RESID 53 (Y): H 8.352 8.352 7.620 0.732 RESID 54 (K): N 122.720 122.720 124.873 -2.153 RESID 54 (K): HA 4.765 4.765 4.848 -0.083 RESID 54 (K): C 176.810 176.810 175.426 1.384 RESID 54 (K): CA 55.770 55.770 55.350 0.420 RESID 54 (K): CB 32.990 32.990 33.290 -0.300 RESID 54 (K): H 8.328 8.328 8.735 -0.407 RESID 55 (V): N 125.310 125.310 123.763 1.547 RESID 55 (V): HA 4.551 4.551 4.591 -0.040 RESID 55 (V): C 173.980 173.980 174.039 -0.059 RESID 55 (V): CA 60.950 60.950 61.153 -0.203 RESID 55 (V): CB 35.710 35.710 34.167 1.543 RESID 55 (V): H 8.924 8.924 8.929 -0.005 RESID 56 (F): N 127.450 127.450 129.826 -2.376 RESID 56 (F): HA 4.918 4.918 5.046 -0.128 RESID 56 (F): C 174.240 174.240 173.936 0.304 RESID 56 (F): CA 57.310 57.310 55.861 1.449 RESID 56 (F): CB 41.680 41.680 41.203 0.477 RESID 56 (F): H 9.064 9.064 9.178 -0.114 RESID 57 (V): N 130.280 130.280 128.428 1.852 RESID 57 (V): HA 4.068 4.068 4.225 -0.157 RESID 57 (V): C 175.310 175.310 174.901 0.409 RESID 57 (V): CA 61.770 61.770 60.535 1.235 RESID 57 (V): CB 31.720 31.720 31.967 -0.247 RESID 57 (V): H 7.908 7.908 8.756 -0.848 RESID 58 (N): N 124.480 124.480 124.453 0.027 RESID 58 (N): HA 4.597 4.597 4.395 0.202 RESID 58 (N): C 177.610 177.610 176.927 0.683 RESID 58 (N): CA 51.560 51.560 52.253 -0.693 RESID 58 (N): CB 38.890 38.890 40.208 -1.318 RESID 58 (N): H 7.886 7.886 7.775 0.111 RESID 59 (E): N 115.500 115.500 119.060 -3.560 RESID 59 (E): HA 3.945 3.945 4.127 -0.182 RESID 59 (E): C 175.740 175.740 175.290 0.450 RESID 59 (E): CA 58.570 58.570 58.340 0.230 RESID 59 (E): CB 28.850 28.850 29.494 -0.644 RESID 59 (E): H 8.585 8.585 8.741 -0.156 RESID 60 (A): N 123.070 123.070 122.280 0.790 RESID 60 (A): HA 4.708 4.708 4.484 0.224 RESID 60 (A): C 175.810 175.810 176.343 -0.533 RESID 60 (A): CA 50.560 50.560 50.343 0.217 RESID 60 (A): CB 18.390 18.390 19.564 -1.174 RESID 60 (A): H 7.730 7.730 7.534 0.196 RESID 61 (C): N 107.570 107.570 123.849 -16.279 RESID 61 (C): HA 3.784 3.784 3.893 -0.109 RESID 61 (C): C 172.820 172.820 173.901 -1.081 RESID 61 (C): CA 54.720 54.720 60.033 -5.313 RESID 61 (C): CB 31.330 31.330 23.805 7.525 RESID 61 (C): H 7.729 7.729 8.156 -0.427 RESID 62 (H): N 115.360 115.360 123.350 -7.990 RESID 62 (H): HA 5.011 5.011 4.607 0.404 RESID 62 (H): C 172.730 172.730 172.237 0.493 RESID 62 (H): CA 52.560 52.560 54.000 -1.440 RESID 62 (H): CB 29.740 29.740 33.299 -3.559 RESID 62 (H): H 7.800 7.800 7.873 -0.073 RESID 63 (P): HA 5.142 5.142 4.585 0.557 RESID 63 (P): C 175.740 175.740 174.485 1.255 RESID 63 (P): CA 61.440 61.440 62.084 -0.644 RESID 63 (P): CB 32.460 32.460 32.658 -0.198 RESID 64 (Y): N 118.700 118.700 120.529 -1.829 RESID 64 (Y): HA 4.476 4.476 4.891 -0.415 RESID 64 (Y): C 174.610 174.610 173.774 0.836 RESID 64 (Y): CA 56.690 56.690 55.371 1.319 RESID 64 (Y): CB 41.930 41.930 40.920 1.010 RESID 64 (Y): H 8.805 8.805 8.810 -0.005 RESID 65 (P): HA 4.481 4.481 4.765 -0.284 RESID 65 (P): C 173.360 173.360 175.212 -1.852 RESID 65 (P): CA 62.750 62.750 62.477 0.273 RESID 65 (P): CB 34.420 34.420 33.302 1.118 RESID 66 (V): N 113.010 113.010 117.589 -4.579 RESID 66 (V): HA 3.847 3.847 3.777 0.070 RESID 66 (V): C 175.210 175.210 176.589 -1.379 RESID 66 (V): CA 63.900 63.900 63.921 -0.021 RESID 66 (V): CB 32.870 32.870 31.965 0.905 RESID 66 (V): H 7.680 7.680 8.252 -0.572 RESID 67 (I): N 116.180 116.180 119.169 -2.989 RESID 67 (I): HA 4.832 4.832 4.634 0.198 RESID 67 (I): C 176.980 176.980 176.236 0.744 RESID 67 (I): CA 58.900 58.900 60.325 -1.425 RESID 67 (I): CB 39.170 39.170 37.688 1.482 RESID 67 (I): H 7.227 7.227 7.598 -0.371 RESID 68 (L): N 126.140 126.140 128.942 -2.802 RESID 68 (L): HA 4.341 4.341 4.348 -0.007 RESID 68 (L): C 178.170 178.170 177.179 0.991 RESID 68 (L): CA 53.050 53.050 53.537 -0.487 RESID 68 (L): CB 40.450 40.450 41.655 -1.205 RESID 68 (L): H 8.492 8.492 8.519 -0.027 RESID 69 (P): HA 4.237 4.237 4.190 0.047 RESID 69 (P): C 176.490 176.490 176.508 -0.018 RESID 69 (P): CA 65.130 65.130 65.041 0.089 RESID 69 (P): CB 31.700 31.700 31.426 0.274 RESID 70 (D): N 113.540 113.540 117.758 -4.218 RESID 70 (D): HA 4.538 4.538 4.475 0.063 RESID 70 (D): C 176.690 176.690 175.638 1.052 RESID 70 (D): CA 53.100 53.100 53.487 -0.387 RESID 70 (D): CB 39.400 39.400 40.816 -1.415 RESID 70 (D): H 7.138 7.138 7.761 -0.623 RESID 71 (K): N 111.520 111.520 117.815 -6.295 RESID 71 (K): HA 3.641 3.641 3.904 -0.263 RESID 71 (K): C 176.130 176.130 174.158 1.972 RESID 71 (K): CA 58.540 58.540 56.810 1.730 RESID 71 (K): CB 26.530 26.530 30.402 -3.872 RESID 71 (K): H 8.417 8.417 7.866 0.551 RESID 72 (S): N 117.210 117.210 113.587 3.623 RESID 72 (S): HA 4.725 4.725 5.020 -0.295 RESID 72 (S): C 172.220 172.220 173.231 -1.011 RESID 72 (S): CA 59.360 59.360 57.727 1.633 RESID 72 (S): CB 63.970 63.970 66.491 -2.521 RESID 72 (S): H 8.224 8.224 7.587 0.637 RESID 73 (V): N 119.690 119.690 125.667 -5.977 RESID 73 (V): HA 4.897 4.897 4.254 0.643 RESID 73 (V): C 176.110 176.110 174.462 1.648 RESID 73 (V): CA 61.030 61.030 62.558 -1.528 RESID 73 (V): CB 35.230 35.230 32.476 2.754 RESID 73 (V): H 8.652 8.652 9.166 -0.514 RESID 74 (L): N 125.700 125.700 130.985 -5.285 RESID 74 (L): HA 5.653 5.653 5.319 0.334 RESID 74 (L): C 176.930 176.930 176.372 0.558 RESID 74 (L): CA 52.900 52.900 53.871 -0.971 RESID 74 (L): CB 45.120 45.120 43.220 1.900 RESID 74 (L): H 9.384 9.384 8.832 0.552 RESID 75 (S): N 113.950 113.950 120.747 -6.797 RESID 75 (S): HA 4.643 4.643 4.776 -0.133 RESID 75 (S): C 173.860 173.860 173.788 0.072 RESID 75 (S): CA 56.870 56.870 56.750 0.120 RESID 75 (S): CB 65.770 65.770 65.693 0.077 RESID 75 (S): H 8.779 8.779 9.093 -0.314 RESID 76 (G): N 112.190 112.190 110.931 1.259 RESID 76 (G): C 172.910 172.910 172.559 0.351 RESID 76 (G): CA 45.230 45.230 44.067 1.163 RESID 76 (G): H 8.964 8.964 8.472 0.492 RESID 77 (D): N 117.990 117.990 122.962 -4.972 RESID 77 (D): HA 4.657 4.657 4.909 -0.252 RESID 77 (D): C 175.280 175.280 174.210 1.070 RESID 77 (D): CA 52.130 52.130 52.432 -0.302 RESID 77 (D): CB 44.440 44.440 45.150 -0.710 RESID 77 (D): H 8.510 8.510 8.932 -0.422 RESID 78 (F): N 121.600 121.600 117.922 3.678 RESID 78 (F): HA 5.148 5.148 4.790 0.358 RESID 78 (F): C 178.580 178.580 177.467 1.113 RESID 78 (F): CA 58.360 58.360 58.613 -0.253 RESID 78 (F): CB 40.100 40.100 39.835 0.265 RESID 78 (F): H 9.561 9.561 8.886 0.675 RESID 79 (T): N 121.410 121.410 120.958 0.452 RESID 79 (T): HA 3.844 3.844 4.057 -0.213 RESID 79 (T): C 176.650 176.650 176.269 0.381 RESID 79 (T): CA 65.310 65.310 66.224 -0.914 RESID 79 (T): CB 68.770 68.770 68.349 0.421 RESID 79 (T): H 9.131 9.131 8.837 0.294 RESID 80 (S): N 114.950 114.950 117.711 -2.761 RESID 80 (S): HA 4.296 4.296 4.213 0.083 RESID 80 (S): C 175.280 175.280 175.386 -0.106 RESID 80 (S): CA 59.640 59.640 61.388 -1.748 RESID 80 (S): CB 63.090 63.090 62.809 0.281 RESID 80 (S): H 8.374 8.374 8.510 -0.136 RESID 81 (A): N 124.730 124.730 120.755 3.975 RESID 81 (A): HA 4.212 4.212 4.452 -0.240 RESID 81 (A): C 178.240 178.240 176.683 1.557 RESID 81 (A): CA 53.230 53.230 52.071 1.159 RESID 81 (A): CB 18.700 18.700 18.428 0.272 RESID 81 (A): H 7.915 7.915 7.908 0.007 RESID 82 (Y): N 118.210 118.210 118.400 -0.190 RESID 82 (Y): HA 4.391 4.391 4.621 -0.230 RESID 82 (Y): C 175.840 175.840 176.243 -0.403 RESID 82 (Y): CA 58.410 58.410 59.020 -0.611 RESID 82 (Y): CB 38.880 38.880 40.183 -1.303 RESID 82 (Y): H 7.761 7.761 7.767 -0.006 RESID 83 (A): N 124.170 124.170 119.894 4.276 RESID 83 (A): HA 4.229 4.229 4.141 0.088 RESID 83 (A): C 177.310 177.310 177.184 0.126 RESID 83 (A): CA 52.310 52.310 52.390 -0.080 RESID 83 (A): CB 19.650 19.650 19.740 -0.090 RESID 83 (A): H 7.758 7.758 8.080 -0.322 RESID 84 (D): N 119.930 119.930 116.547 3.383 RESID 84 (D): HA 4.580 4.580 4.436 0.144 RESID 84 (D): C 176.440 176.440 175.826 0.614 RESID 84 (D): CA 54.280 54.280 55.142 -0.862 RESID 84 (D): CB 41.360 41.360 39.692 1.668 RESID 84 (D): H 8.095 8.095 7.900 0.195 RESID 85 (D): N 120.680 120.680 118.038 2.642 RESID 85 (D): HA 4.599 4.599 4.296 0.303 RESID 85 (D): C 176.470 176.470 176.294 0.176 RESID 85 (D): CA 54.280 54.280 56.844 -2.564 RESID 85 (D): CB 41.340 41.340 41.035 0.305 RESID 85 (D): H 8.211 8.211 8.281 -0.070 RESID 86 (D): N 120.940 120.940 118.421 2.519 RESID 86 (D): HA 4.602 4.602 4.740 -0.138 RESID 86 (D): C 176.960 176.960 176.635 0.325 RESID 86 (D): CA 54.540 54.540 53.385 1.155 RESID 86 (D): CB 41.300 41.300 42.978 -1.678 RESID 86 (D): H 8.284 8.284 8.325 -0.041 RESID 87 (E): N 121.200 121.200 120.711 0.489 RESID 87 (E): HA 4.329 4.329 4.228 0.101 RESID 87 (E): C 177.110 177.110 176.768 0.342 RESID 87 (E): CA 56.740 56.740 57.889 -1.149 RESID 87 (E): CB 30.010 30.010 30.181 -0.171 RESID 87 (E): H 8.341 8.341 8.623 -0.282 RESID 88 (S): N 117.100 117.100 115.063 2.037 RESID 88 (S): HA 4.467 4.467 4.703 -0.236 RESID 88 (S): C 174.200 174.200 173.312 0.888 RESID 88 (S): CA 58.590 58.590 57.598 0.992 RESID 88 (S): CB 63.930 63.930 64.797 -0.867 RESID 88 (S): H 8.331 8.331 8.884 -0.553 N HA C CA CB H RESID 13 (E): -0.241 -0.205 1.542 2.175 0.331 0.300 RESID 14 (N): -3.453 -0.167 0.890 0.668 -0.955 -0.306 RESID 15 (L): -0.708 -0.461 1.258 1.562 -1.226 -0.422 RESID 16 (Y): -4.203 0.017 1.336 0.912 0.816 -0.646 RESID 17 (F): -8.229 0.233 1.598 -0.234 0.837 -0.064 RESID 18 (Q): -4.930 -0.051 0.202 0.066 -0.787 0.380 RESID 19 (G): -2.929 ----- 1.337 0.421 ----- -0.824 RESID 21 (M): 1.368 -0.419 0.321 -0.127 1.346 -0.842 RESID 22 (A): -1.518 -0.251 1.175 -0.318 -1.393 -0.338 RESID 23 (W): -3.000 -0.156 0.756 1.243 0.396 -1.846 RESID 24 (K): 4.396 -0.072 -0.975 0.974 -0.022 -0.060 RESID 25 (D): -2.063 -0.182 0.904 0.889 1.820 -0.167 RESID 26 (C): -2.949 0.383 1.797 -6.293 7.885 0.433 RESID 27 (I): 0.644 0.079 1.628 0.410 -1.472 -0.100 RESID 28 (I): -0.219 0.147 0.920 -0.097 0.244 0.055 RESID 29 (Q): -1.606 0.026 -0.940 0.213 1.017 -0.050 RESID 30 (R): -3.870 0.561 -0.542 -1.659 2.960 -0.672 RESID 31 (Y): 0.691 -0.128 1.052 -0.574 0.199 0.271 RESID 32 (K): -0.246 -0.158 -0.075 1.856 0.982 -0.208 RESID 33 (D): -1.167 -0.081 0.079 -0.111 -0.407 -0.281 RESID 34 (G): -0.366 ----- -0.067 0.546 ----- 0.170 RESID 35 (D): -0.102 0.113 0.982 0.184 0.479 -0.151 RESID 36 (V): 0.905 0.262 0.866 1.396 -0.663 0.397 RESID 37 (N): -0.756 0.100 -0.086 -0.818 1.722 0.433 RESID 38 (N): -1.910 -0.105 -0.348 0.280 1.842 -0.317 RESID 39 (I): -3.147 0.464 -1.320 -0.802 2.143 -0.277 RESID 40 (Y): -4.898 -0.059 -0.025 -0.720 -1.174 -0.011 RESID 41 (T): -1.272 0.624 -0.289 -2.180 1.625 0.350 RESID 42 (A): -2.773 -0.356 0.366 0.616 1.507 -0.980 RESID 43 (N): -0.133 0.196 -1.129 -1.282 -0.868 -0.104 RESID 44 (R): -4.645 -0.556 2.583 0.887 2.601 -0.065 RESID 45 (N): -0.979 0.259 0.429 0.154 -0.814 -0.608 RESID 46 (E): -1.178 -0.022 0.424 0.138 -0.555 -0.439 RESID 47 (E): -5.709 -0.037 0.639 -0.234 1.151 -0.385 RESID 48 (I): -1.991 0.018 -0.226 0.277 1.107 0.391 RESID 49 (T): -0.309 -0.077 1.107 -0.625 -0.597 -0.043 RESID 50 (I): 2.389 -0.467 -0.007 0.370 0.003 -0.213 RESID 51 (E): -2.977 -0.185 0.759 0.873 -1.392 -0.268 RESID 52 (E): 7.499 0.304 0.882 -0.722 1.108 -1.246 RESID 53 (Y): 3.445 0.187 0.115 0.629 0.126 0.732 RESID 54 (K): -2.153 -0.083 1.384 0.420 -0.300 -0.407 RESID 55 (V): 1.547 -0.040 -0.059 -0.203 1.543 -0.005 RESID 56 (F): -2.376 -0.128 0.304 1.449 0.477 -0.114 RESID 57 (V): 1.852 -0.157 0.409 1.235 -0.247 -0.848 RESID 58 (N): 0.027 0.202 0.683 -0.693 -1.318 0.111 RESID 59 (E): -3.560 -0.182 0.450 0.230 -0.644 -0.156 RESID 60 (A): 0.790 0.224 -0.533 0.217 -1.174 0.196 RESID 61 (C): -16.279 -0.109 -1.081 -5.313 7.525 -0.427 RESID 62 (H): -7.990 0.404 0.493 -1.440 -3.559 -0.073 RESID 63 (P): ----- 0.557 1.255 -0.644 -0.198 ----- RESID 64 (Y): -1.829 -0.415 0.836 1.319 1.010 -0.005 RESID 65 (P): ----- -0.284 -1.852 0.273 1.118 ----- RESID 66 (V): -4.579 0.070 -1.379 -0.021 0.905 -0.572 RESID 67 (I): -2.989 0.198 0.744 -1.425 1.482 -0.371 RESID 68 (L): -2.802 -0.007 0.991 -0.487 -1.205 -0.027 RESID 69 (P): ----- 0.047 -0.018 0.089 0.274 ----- RESID 70 (D): -4.218 0.063 1.052 -0.387 -1.415 -0.623 RESID 71 (K): -6.295 -0.263 1.972 1.730 -3.872 0.551 RESID 72 (S): 3.623 -0.295 -1.011 1.633 -2.521 0.637 RESID 73 (V): -5.977 0.643 1.648 -1.528 2.754 -0.514 RESID 74 (L): -5.285 0.334 0.558 -0.971 1.900 0.552 RESID 75 (S): -6.797 -0.133 0.072 0.120 0.077 -0.314 RESID 76 (G): 1.259 ----- 0.351 1.163 ----- 0.492 RESID 77 (D): -4.972 -0.252 1.070 -0.302 -0.710 -0.422 RESID 78 (F): 3.678 0.358 1.113 -0.253 0.265 0.675 RESID 79 (T): 0.452 -0.213 0.381 -0.914 0.421 0.294 RESID 80 (S): -2.761 0.083 -0.106 -1.748 0.281 -0.136 RESID 81 (A): 3.975 -0.240 1.557 1.159 0.272 0.007 RESID 82 (Y): -0.190 -0.230 -0.403 -0.611 -1.303 -0.006 RESID 83 (A): 4.276 0.088 0.126 -0.080 -0.090 -0.322 RESID 84 (D): 3.383 0.144 0.614 -0.862 1.668 0.195 RESID 85 (D): 2.642 0.303 0.176 -2.564 0.305 -0.070 RESID 86 (D): 2.519 -0.138 0.325 1.155 -1.678 -0.041 RESID 87 (E): 0.489 0.101 0.342 -1.149 -0.171 -0.282 RESID 88 (S): 2.037 -0.236 0.888 0.992 -0.867 -0.553 DATA CS_STAT_INFO N RMS: 3.847 ppm Count: 73 Average Difference: 1.410 +/- 3.604 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 79 Average Difference: -0.024 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 76 Average Difference: -0.455 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 1.354 ppm Count: 76 Average Difference: 0.106 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.834 ppm Count: 73 Average Difference: -0.315 +/- 1.820 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 73 Average Difference: 0.147 +/- 0.453 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 121.946 -1.596 RESID 12 (R): HA 4.270 4.270 4.198 0.072 RESID 12 (R): C 177.000 177.000 176.253 0.747 RESID 12 (R): CA 56.540 56.540 55.840 0.700 RESID 12 (R): CB 30.550 30.550 29.024 1.526 RESID 12 (R): H 8.158 8.158 8.497 -0.339 RESID 13 (E): N 120.740 120.740 117.983 2.757 RESID 13 (E): HA 4.180 4.180 4.277 -0.097 RESID 13 (E): C 176.890 176.890 176.759 0.131 RESID 13 (E): CA 57.510 57.510 57.062 0.448 RESID 13 (E): CB 29.480 29.480 29.069 0.411 RESID 13 (E): H 8.623 8.623 7.707 0.916 RESID 14 (N): N 118.460 118.460 117.956 0.504 RESID 14 (N): HA 4.697 4.697 4.583 0.114 RESID 14 (N): C 175.760 175.760 175.834 -0.074 RESID 14 (N): CA 53.640 53.640 55.246 -1.606 RESID 14 (N): CB 38.780 38.780 38.418 0.362 RESID 14 (N): H 8.281 8.281 8.497 -0.216 RESID 15 (L): N 121.630 121.630 118.941 2.689 RESID 15 (L): HA 4.174 4.174 4.624 -0.450 RESID 15 (L): C 177.510 177.510 176.679 0.831 RESID 15 (L): CA 55.820 55.820 53.645 2.175 RESID 15 (L): CB 42.230 42.230 43.405 -1.175 RESID 15 (L): H 7.987 7.987 7.726 0.261 RESID 16 (Y): N 118.950 118.950 121.506 -2.556 RESID 16 (Y): HA 4.445 4.445 4.467 -0.022 RESID 16 (Y): C 176.240 176.240 174.333 1.907 RESID 16 (Y): CA 58.180 58.180 57.823 0.357 RESID 16 (Y): CB 38.540 38.540 37.063 1.476 RESID 16 (Y): H 7.930 7.930 8.559 -0.629 RESID 17 (F): N 120.450 120.450 129.273 -8.823 RESID 17 (F): HA 4.500 4.500 4.627 -0.127 RESID 17 (F): C 176.000 176.000 174.111 1.889 RESID 17 (F): CA 57.820 57.820 56.346 1.474 RESID 17 (F): CB 39.290 39.290 40.070 -0.780 RESID 17 (F): H 7.905 7.905 8.115 -0.210 RESID 18 (Q): N 121.060 121.060 125.813 -4.753 RESID 18 (Q): HA 4.202 4.202 4.049 0.153 RESID 18 (Q): C 176.650 176.650 175.516 1.134 RESID 18 (Q): CA 56.130 56.130 54.239 1.891 RESID 18 (Q): CB 28.920 28.920 29.632 -0.712 RESID 18 (Q): H 8.108 8.108 7.836 0.272 RESID 19 (G): N 108.550 108.550 109.305 -0.755 RESID 19 (G): C 174.300 174.300 173.743 0.557 RESID 19 (G): CA 45.480 45.480 44.563 0.917 RESID 19 (G): H 7.992 7.992 8.450 -0.458 RESID 21 (M): N 120.770 120.770 125.460 -4.690 RESID 21 (M): HA 4.209 4.209 4.844 -0.635 RESID 21 (M): C 175.130 175.130 175.267 -0.137 RESID 21 (M): CA 55.080 55.080 54.305 0.775 RESID 21 (M): CB 32.990 32.990 35.876 -2.885 RESID 21 (M): H 7.862 7.862 8.174 -0.312 RESID 22 (A): N 125.190 125.190 122.805 2.385 RESID 22 (A): HA 4.295 4.295 4.169 0.126 RESID 22 (A): C 177.160 177.160 176.148 1.012 RESID 22 (A): CA 51.430 51.430 52.530 -1.100 RESID 22 (A): CB 18.380 18.380 16.788 1.592 RESID 22 (A): H 8.020 8.020 9.421 -1.401 RESID 23 (W): N 121.410 121.410 119.794 1.616 RESID 23 (W): HA 4.700 4.700 4.562 0.138 RESID 23 (W): C 177.300 177.300 176.941 0.359 RESID 23 (W): CA 57.330 57.330 57.885 -0.554 RESID 23 (W): CB 30.760 30.760 30.129 0.631 RESID 23 (W): H 7.831 7.831 8.549 -0.718 RESID 24 (K): N 123.240 123.240 119.782 3.458 RESID 24 (K): HA 4.672 4.672 4.502 0.170 RESID 24 (K): C 177.240 177.240 177.856 -0.616 RESID 24 (K): CA 55.310 55.310 54.178 1.132 RESID 24 (K): CB 33.570 33.570 33.352 0.218 RESID 24 (K): H 8.127 8.127 8.164 -0.037 RESID 25 (D): N 119.330 119.330 121.168 -1.838 RESID 25 (D): HA 4.509 4.509 4.668 -0.159 RESID 25 (D): C 177.380 177.380 176.093 1.287 RESID 25 (D): CA 58.600 58.600 56.988 1.612 RESID 25 (D): CB 43.580 43.580 41.599 1.982 RESID 25 (D): H 8.268 8.268 8.567 -0.299 RESID 26 (C): N 113.790 113.790 117.274 -3.484 RESID 26 (C): HA 5.446 5.446 5.089 0.357 RESID 26 (C): C 175.350 175.350 173.574 1.776 RESID 26 (C): CA 52.180 52.180 58.272 -6.092 RESID 26 (C): CB 38.460 38.460 30.196 8.264 RESID 26 (C): H 8.859 8.859 8.436 0.423 RESID 27 (I): N 123.520 123.520 123.029 0.491 RESID 27 (I): HA 4.655 4.655 4.593 0.062 RESID 27 (I): C 174.910 174.910 173.287 1.623 RESID 27 (I): CA 60.080 60.080 59.657 0.423 RESID 27 (I): CB 40.130 40.130 41.672 -1.542 RESID 27 (I): H 9.092 9.092 9.183 -0.091 RESID 28 (I): N 128.950 128.950 129.313 -0.363 RESID 28 (I): HA 5.081 5.081 5.094 -0.013 RESID 28 (I): C 175.610 175.610 174.853 0.757 RESID 28 (I): CA 57.920 57.920 57.873 0.047 RESID 28 (I): CB 38.860 38.860 38.350 0.510 RESID 28 (I): H 9.102 9.102 8.846 0.256 RESID 29 (Q): N 125.250 125.250 125.744 -0.494 RESID 29 (Q): HA 4.767 4.767 5.018 -0.251 RESID 29 (Q): C 173.960 173.960 175.475 -1.515 RESID 29 (Q): CA 55.150 55.150 53.683 1.467 RESID 29 (Q): CB 31.780 31.780 31.104 0.676 RESID 29 (Q): H 9.207 9.207 8.967 0.240 RESID 30 (R): N 122.860 122.860 124.588 -1.728 RESID 30 (R): HA 5.352 5.352 4.887 0.465 RESID 30 (R): C 174.370 174.370 175.479 -1.109 RESID 30 (R): CA 53.970 53.970 55.898 -1.928 RESID 30 (R): CB 34.690 34.690 31.534 3.156 RESID 30 (R): H 8.345 8.345 9.029 -0.684 RESID 31 (Y): N 129.000 129.000 126.360 2.640 RESID 31 (Y): HA 5.082 5.082 4.976 0.106 RESID 31 (Y): C 176.100 176.100 175.056 1.044 RESID 31 (Y): CA 57.150 57.150 57.724 -0.574 RESID 31 (Y): CB 40.840 40.840 41.074 -0.234 RESID 31 (Y): H 10.000 10.000 9.756 0.244 RESID 32 (K): N 123.100 123.100 122.918 0.182 RESID 32 (K): HA 4.541 4.541 4.782 -0.241 RESID 32 (K): C 175.920 175.920 175.690 0.230 RESID 32 (K): CA 56.330 56.330 55.158 1.172 RESID 32 (K): CB 35.680 35.680 34.891 0.789 RESID 32 (K): H 8.819 8.819 9.119 -0.300 RESID 33 (D): N 125.570 125.570 126.742 -1.172 RESID 33 (D): HA 4.311 4.311 4.412 -0.101 RESID 33 (D): C 176.370 176.370 176.386 -0.016 RESID 33 (D): CA 55.850 55.850 55.262 0.588 RESID 33 (D): CB 39.770 39.770 39.841 -0.071 RESID 33 (D): H 9.108 9.108 9.130 -0.022 RESID 34 (G): N 104.450 104.450 106.268 -1.818 RESID 34 (G): C 173.610 173.610 173.876 -0.266 RESID 34 (G): CA 45.660 45.660 45.254 0.406 RESID 34 (G): H 8.576 8.576 8.573 0.003 RESID 35 (D): N 119.510 119.510 119.546 -0.036 RESID 35 (D): HA 5.075 5.075 4.751 0.324 RESID 35 (D): C 175.890 175.890 174.344 1.546 RESID 35 (D): CA 52.610 52.610 52.348 0.262 RESID 35 (D): CB 43.860 43.860 43.134 0.726 RESID 35 (D): H 7.727 7.727 7.710 0.017 RESID 36 (V): N 122.140 122.140 120.093 2.047 RESID 36 (V): HA 3.673 3.673 3.431 0.242 RESID 36 (V): C 175.940 175.940 175.027 0.913 RESID 36 (V): CA 63.640 63.640 62.552 1.088 RESID 36 (V): CB 31.510 31.510 32.826 -1.316 RESID 36 (V): H 8.709 8.709 7.953 0.756 RESID 37 (N): N 127.390 127.390 127.753 -0.363 RESID 37 (N): HA 4.781 4.781 4.687 0.094 RESID 37 (N): C 174.940 174.940 174.941 -0.001 RESID 37 (N): CA 53.900 53.900 53.877 0.023 RESID 37 (N): CB 41.840 41.840 40.490 1.350 RESID 37 (N): H 9.259 9.259 9.108 0.151 RESID 38 (N): N 115.230 115.230 117.809 -2.579 RESID 38 (N): HA 4.694 4.694 4.948 -0.254 RESID 38 (N): C 172.760 172.760 173.085 -0.325 RESID 38 (N): CA 52.640 52.640 52.003 0.637 RESID 38 (N): CB 43.820 43.820 41.899 1.921 RESID 38 (N): H 7.836 7.836 7.927 -0.091 RESID 39 (I): N 117.770 117.770 121.105 -3.335 RESID 39 (I): HA 4.747 4.747 5.041 -0.294 RESID 39 (I): C 173.850 173.850 175.477 -1.627 RESID 39 (I): CA 59.720 59.720 59.383 0.337 RESID 39 (I): CB 40.800 40.800 39.864 0.936 RESID 39 (I): H 7.927 7.927 8.299 -0.372 RESID 40 (Y): N 122.940 122.940 126.054 -3.114 RESID 40 (Y): HA 4.828 4.828 4.802 0.026 RESID 40 (Y): C 174.790 174.790 174.409 0.381 RESID 40 (Y): CA 55.620 55.620 56.539 -0.920 RESID 40 (Y): CB 41.480 41.480 42.884 -1.404 RESID 40 (Y): H 9.170 9.170 8.645 0.525 RESID 41 (T): N 113.390 113.390 114.933 -1.543 RESID 41 (T): HA 5.329 5.329 4.693 0.636 RESID 41 (T): C 172.180 172.180 172.545 -0.365 RESID 41 (T): CA 59.080 59.080 60.736 -1.657 RESID 41 (T): CB 72.020 72.020 70.715 1.306 RESID 41 (T): H 8.675 8.675 8.320 0.355 RESID 42 (A): N 124.640 124.640 128.437 -3.797 RESID 42 (A): HA 4.477 4.477 4.858 -0.381 RESID 42 (A): C 175.610 175.610 175.312 0.298 RESID 42 (A): CA 51.360 51.360 50.258 1.101 RESID 42 (A): CB 24.130 24.130 22.471 1.659 RESID 42 (A): H 7.974 7.974 9.026 -1.052 RESID 43 (N): N 120.450 120.450 121.016 -0.566 RESID 43 (N): HA 5.063 5.063 4.862 0.201 RESID 43 (N): C 173.950 173.950 174.695 -0.745 RESID 43 (N): CA 51.510 51.510 53.557 -2.047 RESID 43 (N): CB 39.340 39.340 40.257 -0.917 RESID 43 (N): H 9.139 9.139 9.124 0.015 RESID 44 (R): N 115.130 115.130 119.929 -4.799 RESID 44 (R): HA 3.639 3.639 4.074 -0.435 RESID 44 (R): C 178.050 178.050 175.511 2.539 RESID 44 (R): CA 57.180 57.180 56.455 0.725 RESID 44 (R): CB 31.960 31.960 29.537 2.423 RESID 44 (R): H 8.532 8.532 8.412 0.120 RESID 45 (N): N 118.470 118.470 118.662 -0.192 RESID 45 (N): HA 4.425 4.425 4.175 0.250 RESID 45 (N): C 174.380 174.380 173.563 0.817 RESID 45 (N): CA 54.540 54.540 54.414 0.126 RESID 45 (N): CB 36.530 36.530 37.280 -0.750 RESID 45 (N): H 7.821 7.821 8.452 -0.631 RESID 46 (E): N 118.810 118.810 120.216 -1.406 RESID 46 (E): HA 4.592 4.592 4.668 -0.076 RESID 46 (E): C 174.330 174.330 174.363 -0.033 RESID 46 (E): CA 55.310 55.310 55.130 0.180 RESID 46 (E): CB 33.380 33.380 33.575 -0.195 RESID 46 (E): H 7.505 7.505 7.841 -0.336 RESID 47 (E): N 122.760 122.760 127.939 -5.179 RESID 47 (E): HA 5.284 5.284 5.069 0.215 RESID 47 (E): C 176.870 176.870 176.560 0.310 RESID 47 (E): CA 54.690 54.690 56.237 -1.547 RESID 47 (E): CB 32.040 32.040 29.494 2.546 RESID 47 (E): H 8.353 8.353 8.890 -0.537 RESID 48 (I): N 121.000 121.000 121.346 -0.346 RESID 48 (I): HA 4.782 4.782 4.677 0.105 RESID 48 (I): C 174.560 174.560 174.927 -0.367 RESID 48 (I): CA 59.590 59.590 59.425 0.165 RESID 48 (I): CB 41.310 41.310 40.063 1.247 RESID 48 (I): H 9.274 9.274 8.907 0.367 RESID 49 (T): N 115.490 115.490 116.140 -0.650 RESID 49 (T): HA 4.994 4.994 5.100 -0.106 RESID 49 (T): C 174.710 174.710 173.589 1.121 RESID 49 (T): CA 61.030 61.030 61.794 -0.764 RESID 49 (T): CB 70.020 70.020 70.605 -0.585 RESID 49 (T): H 8.118 8.118 8.097 0.021 RESID 50 (I): N 128.130 128.130 126.533 1.597 RESID 50 (I): HA 3.700 3.700 4.019 -0.319 RESID 50 (I): C 175.000 175.000 175.133 -0.133 RESID 50 (I): CA 60.900 60.900 60.564 0.336 RESID 50 (I): CB 39.580 39.580 39.030 0.550 RESID 50 (I): H 8.805 8.805 9.053 -0.248 RESID 51 (E): N 123.510 123.510 127.155 -3.645 RESID 51 (E): HA 3.604 3.604 3.890 -0.286 RESID 51 (E): C 175.570 175.570 174.809 0.761 RESID 51 (E): CA 58.490 58.490 57.620 0.870 RESID 51 (E): CB 26.490 26.490 28.207 -1.717 RESID 51 (E): H 8.829 8.829 9.191 -0.362 RESID 52 (E): N 117.480 117.480 110.637 6.843 RESID 52 (E): HA 4.121 4.121 3.842 0.279 RESID 52 (E): C 176.020 176.020 175.316 0.704 RESID 52 (E): CA 56.590 56.590 57.190 -0.599 RESID 52 (E): CB 29.040 29.040 27.607 1.433 RESID 52 (E): H 7.161 7.161 8.612 -1.451 RESID 53 (Y): N 122.990 122.990 119.500 3.490 RESID 53 (Y): HA 4.764 4.764 4.570 0.194 RESID 53 (Y): C 175.260 175.260 174.942 0.318 RESID 53 (Y): CA 56.180 56.180 56.024 0.156 RESID 53 (Y): CB 39.050 39.050 38.702 0.348 RESID 53 (Y): H 8.352 8.352 7.619 0.733 RESID 54 (K): N 122.720 122.720 125.624 -2.904 RESID 54 (K): HA 4.765 4.765 4.773 -0.008 RESID 54 (K): C 176.810 176.810 175.834 0.976 RESID 54 (K): CA 55.770 55.770 55.823 -0.053 RESID 54 (K): CB 32.990 32.990 32.724 0.266 RESID 54 (K): H 8.328 8.328 8.778 -0.450 RESID 55 (V): N 125.310 125.310 128.095 -2.785 RESID 55 (V): HA 4.551 4.551 4.709 -0.158 RESID 55 (V): C 173.980 173.980 174.292 -0.312 RESID 55 (V): CA 60.950 60.950 60.828 0.122 RESID 55 (V): CB 35.710 35.710 34.032 1.678 RESID 55 (V): H 8.924 8.924 9.037 -0.113 RESID 56 (F): N 127.450 127.450 129.736 -2.286 RESID 56 (F): HA 4.918 4.918 5.066 -0.148 RESID 56 (F): C 174.240 174.240 173.982 0.258 RESID 56 (F): CA 57.310 57.310 55.910 1.400 RESID 56 (F): CB 41.680 41.680 41.185 0.495 RESID 56 (F): H 9.064 9.064 9.082 -0.018 RESID 57 (V): N 130.280 130.280 128.368 1.912 RESID 57 (V): HA 4.068 4.068 4.311 -0.243 RESID 57 (V): C 175.310 175.310 174.854 0.456 RESID 57 (V): CA 61.770 61.770 60.203 1.567 RESID 57 (V): CB 31.720 31.720 31.935 -0.215 RESID 57 (V): H 7.908 7.908 8.702 -0.794 RESID 58 (N): N 124.480 124.480 124.294 0.186 RESID 58 (N): HA 4.597 4.597 4.454 0.143 RESID 58 (N): C 177.610 177.610 176.790 0.820 RESID 58 (N): CA 51.560 51.560 52.177 -0.617 RESID 58 (N): CB 38.890 38.890 40.314 -1.424 RESID 58 (N): H 7.886 7.886 7.948 -0.062 RESID 59 (E): N 115.500 115.500 119.185 -3.685 RESID 59 (E): HA 3.945 3.945 4.109 -0.164 RESID 59 (E): C 175.740 175.740 175.456 0.284 RESID 59 (E): CA 58.570 58.570 58.454 0.116 RESID 59 (E): CB 28.850 28.850 29.610 -0.760 RESID 59 (E): H 8.585 8.585 8.635 -0.050 RESID 60 (A): N 123.070 123.070 122.294 0.776 RESID 60 (A): HA 4.708 4.708 4.456 0.252 RESID 60 (A): C 175.810 175.810 176.428 -0.618 RESID 60 (A): CA 50.560 50.560 50.538 0.022 RESID 60 (A): CB 18.390 18.390 18.859 -0.469 RESID 60 (A): H 7.730 7.730 7.578 0.152 RESID 61 (C): N 107.570 107.570 123.396 -15.826 RESID 61 (C): HA 3.784 3.784 3.874 -0.090 RESID 61 (C): C 172.820 172.820 173.840 -1.020 RESID 61 (C): CA 54.720 54.720 59.886 -5.166 RESID 61 (C): CB 31.330 31.330 23.862 7.468 RESID 61 (C): H 7.729 7.729 7.868 -0.139 RESID 62 (H): N 115.360 115.360 122.833 -7.473 RESID 62 (H): HA 5.011 5.011 4.604 0.407 RESID 62 (H): C 172.730 172.730 172.296 0.434 RESID 62 (H): CA 52.560 52.560 53.802 -1.242 RESID 62 (H): CB 29.740 29.740 33.419 -3.679 RESID 62 (H): H 7.800 7.800 7.663 0.137 RESID 63 (P): HA 5.142 5.142 4.917 0.225 RESID 63 (P): C 175.740 175.740 174.727 1.013 RESID 63 (P): CA 61.440 61.440 61.900 -0.460 RESID 63 (P): CB 32.460 32.460 32.977 -0.517 RESID 64 (Y): N 118.700 118.700 120.416 -1.716 RESID 64 (Y): HA 4.476 4.476 4.874 -0.398 RESID 64 (Y): C 174.610 174.610 173.907 0.703 RESID 64 (Y): CA 56.690 56.690 55.513 1.177 RESID 64 (Y): CB 41.930 41.930 41.151 0.778 RESID 64 (Y): H 8.805 8.805 8.956 -0.150 RESID 65 (P): HA 4.481 4.481 4.757 -0.276 RESID 65 (P): C 173.360 173.360 175.160 -1.800 RESID 65 (P): CA 62.750 62.750 62.473 0.277 RESID 65 (P): CB 34.420 34.420 33.256 1.164 RESID 66 (V): N 113.010 113.010 117.270 -4.260 RESID 66 (V): HA 3.847 3.847 3.738 0.109 RESID 66 (V): C 175.210 175.210 176.334 -1.124 RESID 66 (V): CA 63.900 63.900 63.783 0.117 RESID 66 (V): CB 32.870 32.870 31.780 1.090 RESID 66 (V): H 7.680 7.680 8.161 -0.481 RESID 67 (I): N 116.180 116.180 118.535 -2.355 RESID 67 (I): HA 4.832 4.832 4.740 0.092 RESID 67 (I): C 176.980 176.980 176.072 0.908 RESID 67 (I): CA 58.900 58.900 60.008 -1.108 RESID 67 (I): CB 39.170 39.170 38.202 0.968 RESID 67 (I): H 7.227 7.227 7.502 -0.275 RESID 68 (L): N 126.140 126.140 129.063 -2.923 RESID 68 (L): HA 4.341 4.341 4.368 -0.027 RESID 68 (L): C 178.170 178.170 177.227 0.943 RESID 68 (L): CA 53.050 53.050 52.928 0.121 RESID 68 (L): CB 40.450 40.450 41.422 -0.972 RESID 68 (L): H 8.492 8.492 8.516 -0.024 RESID 69 (P): HA 4.237 4.237 4.201 0.036 RESID 69 (P): C 176.490 176.490 176.752 -0.262 RESID 69 (P): CA 65.130 65.130 64.939 0.191 RESID 69 (P): CB 31.700 31.700 31.532 0.169 RESID 70 (D): N 113.540 113.540 118.112 -4.572 RESID 70 (D): HA 4.538 4.538 4.545 -0.007 RESID 70 (D): C 176.690 176.690 175.979 0.711 RESID 70 (D): CA 53.100 53.100 53.309 -0.208 RESID 70 (D): CB 39.400 39.400 41.235 -1.835 RESID 70 (D): H 7.138 7.138 7.974 -0.836 RESID 71 (K): N 111.520 111.520 119.808 -8.288 RESID 71 (K): HA 3.641 3.641 4.013 -0.372 RESID 71 (K): C 176.130 176.130 174.601 1.529 RESID 71 (K): CA 58.540 58.540 56.900 1.640 RESID 71 (K): CB 26.530 26.530 30.384 -3.854 RESID 71 (K): H 8.417 8.417 7.955 0.462 RESID 72 (S): N 117.210 117.210 114.998 2.212 RESID 72 (S): HA 4.725 4.725 4.800 -0.075 RESID 72 (S): C 172.220 172.220 173.964 -1.744 RESID 72 (S): CA 59.360 59.360 57.495 1.865 RESID 72 (S): CB 63.970 63.970 64.881 -0.911 RESID 72 (S): H 8.224 8.224 7.675 0.549 RESID 73 (V): N 119.690 119.690 126.217 -6.527 RESID 73 (V): HA 4.897 4.897 4.109 0.788 RESID 73 (V): C 176.110 176.110 174.393 1.717 RESID 73 (V): CA 61.030 61.030 61.867 -0.837 RESID 73 (V): CB 35.230 35.230 31.479 3.751 RESID 73 (V): H 8.652 8.652 9.101 -0.449 RESID 74 (L): N 125.700 125.700 131.044 -5.344 RESID 74 (L): HA 5.653 5.653 5.401 0.252 RESID 74 (L): C 176.930 176.930 176.586 0.344 RESID 74 (L): CA 52.900 52.900 53.298 -0.398 RESID 74 (L): CB 45.120 45.120 43.026 2.094 RESID 74 (L): H 9.384 9.384 8.848 0.536 RESID 75 (S): N 113.950 113.950 118.766 -4.816 RESID 75 (S): HA 4.643 4.643 4.663 -0.020 RESID 75 (S): C 173.860 173.860 174.380 -0.520 RESID 75 (S): CA 56.870 56.870 56.633 0.237 RESID 75 (S): CB 65.770 65.770 64.706 1.064 RESID 75 (S): H 8.779 8.779 8.960 -0.181 RESID 76 (G): N 112.190 112.190 111.514 0.676 RESID 76 (G): C 172.910 172.910 173.230 -0.320 RESID 76 (G): CA 45.230 45.230 44.411 0.819 RESID 76 (G): H 8.964 8.964 8.591 0.373 RESID 77 (D): N 117.990 117.990 124.953 -6.963 RESID 77 (D): HA 4.657 4.657 4.952 -0.295 RESID 77 (D): C 175.280 175.280 174.573 0.707 RESID 77 (D): CA 52.130 52.130 52.683 -0.553 RESID 77 (D): CB 44.440 44.440 45.920 -1.480 RESID 77 (D): H 8.510 8.510 8.879 -0.369 RESID 78 (F): N 121.600 121.600 118.927 2.673 RESID 78 (F): HA 5.148 5.148 4.754 0.394 RESID 78 (F): C 178.580 178.580 177.526 1.054 RESID 78 (F): CA 58.360 58.360 58.459 -0.099 RESID 78 (F): CB 40.100 40.100 39.854 0.246 RESID 78 (F): H 9.561 9.561 8.859 0.702 RESID 79 (T): N 121.410 121.410 120.543 0.867 RESID 79 (T): HA 3.844 3.844 4.100 -0.256 RESID 79 (T): C 176.650 176.650 176.225 0.425 RESID 79 (T): CA 65.310 65.310 65.879 -0.569 RESID 79 (T): CB 68.770 68.770 68.594 0.176 RESID 79 (T): H 9.131 9.131 9.144 -0.013 RESID 80 (S): N 114.950 114.950 118.218 -3.268 RESID 80 (S): HA 4.296 4.296 4.213 0.083 RESID 80 (S): C 175.280 175.280 175.391 -0.111 RESID 80 (S): CA 59.640 59.640 61.182 -1.542 RESID 80 (S): CB 63.090 63.090 62.775 0.315 RESID 80 (S): H 8.374 8.374 8.320 0.054 RESID 81 (A): N 124.730 124.730 121.137 3.593 RESID 81 (A): HA 4.212 4.212 4.452 -0.240 RESID 81 (A): C 178.240 178.240 176.772 1.468 RESID 81 (A): CA 53.230 53.230 52.206 1.024 RESID 81 (A): CB 18.700 18.700 18.561 0.139 RESID 81 (A): H 7.915 7.915 7.830 0.085 RESID 82 (Y): N 118.210 118.210 118.309 -0.099 RESID 82 (Y): HA 4.391 4.391 4.635 -0.244 RESID 82 (Y): C 175.840 175.840 176.373 -0.533 RESID 82 (Y): CA 58.410 58.410 58.842 -0.432 RESID 82 (Y): CB 38.880 38.880 39.726 -0.846 RESID 82 (Y): H 7.761 7.761 7.819 -0.058 RESID 83 (A): N 124.170 124.170 120.712 3.458 RESID 83 (A): HA 4.229 4.229 3.992 0.237 RESID 83 (A): C 177.310 177.310 177.412 -0.102 RESID 83 (A): CA 52.310 52.310 52.777 -0.467 RESID 83 (A): CB 19.650 19.650 19.604 0.046 RESID 83 (A): H 7.758 7.758 8.039 -0.281 RESID 84 (D): N 119.930 119.930 115.432 4.498 RESID 84 (D): HA 4.580 4.580 4.254 0.326 RESID 84 (D): C 176.440 176.440 176.307 0.133 RESID 84 (D): CA 54.280 54.280 55.687 -1.407 RESID 84 (D): CB 41.360 41.360 40.257 1.103 RESID 84 (D): H 8.095 8.095 7.814 0.281 RESID 85 (D): N 120.680 120.680 116.424 4.256 RESID 85 (D): HA 4.599 4.599 4.398 0.201 RESID 85 (D): C 176.470 176.470 176.433 0.037 RESID 85 (D): CA 54.280 54.280 55.690 -1.410 RESID 85 (D): CB 41.340 41.340 40.582 0.758 RESID 85 (D): H 8.211 8.211 8.353 -0.142 RESID 86 (D): N 120.940 120.940 121.044 -0.104 RESID 86 (D): HA 4.602 4.602 4.653 -0.051 RESID 86 (D): C 176.960 176.960 175.910 1.050 RESID 86 (D): CA 54.540 54.540 54.325 0.214 RESID 86 (D): CB 41.300 41.300 40.508 0.792 RESID 86 (D): H 8.284 8.284 8.194 0.090 RESID 87 (E): N 121.200 121.200 125.890 -4.690 RESID 87 (E): HA 4.329 4.329 4.269 0.060 RESID 87 (E): C 177.110 177.110 176.221 0.889 RESID 87 (E): CA 56.740 56.740 57.658 -0.918 RESID 87 (E): CB 30.010 30.010 29.771 0.239 RESID 87 (E): H 8.341 8.341 8.494 -0.153 RESID 88 (S): N 117.100 117.100 113.986 3.114 RESID 88 (S): HA 4.467 4.467 4.477 -0.010 RESID 88 (S): C 174.200 174.200 173.985 0.215 RESID 88 (S): CA 58.590 58.590 58.422 0.168 RESID 88 (S): CB 63.930 63.930 63.084 0.846 RESID 88 (S): H 8.331 8.331 8.388 -0.057 N HA C CA CB H RESID 13 (E): 2.757 -0.097 0.131 0.448 0.411 0.916 RESID 14 (N): 0.504 0.114 -0.074 -1.606 0.362 -0.216 RESID 15 (L): 2.689 -0.450 0.831 2.175 -1.175 0.261 RESID 16 (Y): -2.556 -0.022 1.907 0.357 1.476 -0.629 RESID 17 (F): -8.823 -0.127 1.889 1.474 -0.780 -0.210 RESID 18 (Q): -4.753 0.153 1.134 1.891 -0.712 0.272 RESID 19 (G): -0.755 ----- 0.557 0.917 ----- -0.458 RESID 21 (M): -4.690 -0.635 -0.137 0.775 -2.885 -0.312 RESID 22 (A): 2.385 0.126 1.012 -1.100 1.592 -1.401 RESID 23 (W): 1.616 0.138 0.359 -0.554 0.631 -0.718 RESID 24 (K): 3.458 0.170 -0.616 1.132 0.218 -0.037 RESID 25 (D): -1.838 -0.159 1.287 1.612 1.982 -0.299 RESID 26 (C): -3.484 0.357 1.776 -6.092 8.264 0.423 RESID 27 (I): 0.491 0.062 1.623 0.423 -1.542 -0.091 RESID 28 (I): -0.363 -0.013 0.757 0.047 0.510 0.256 RESID 29 (Q): -0.494 -0.251 -1.515 1.467 0.676 0.240 RESID 30 (R): -1.728 0.465 -1.109 -1.928 3.156 -0.684 RESID 31 (Y): 2.640 0.106 1.044 -0.574 -0.234 0.244 RESID 32 (K): 0.182 -0.241 0.230 1.172 0.789 -0.300 RESID 33 (D): -1.172 -0.101 -0.016 0.588 -0.071 -0.022 RESID 34 (G): -1.818 ----- -0.266 0.406 ----- 0.003 RESID 35 (D): -0.036 0.324 1.546 0.262 0.726 0.017 RESID 36 (V): 2.047 0.242 0.913 1.088 -1.316 0.756 RESID 37 (N): -0.363 0.094 -0.001 0.023 1.350 0.151 RESID 38 (N): -2.579 -0.254 -0.325 0.637 1.921 -0.091 RESID 39 (I): -3.335 -0.294 -1.627 0.337 0.936 -0.372 RESID 40 (Y): -3.114 0.026 0.381 -0.920 -1.404 0.525 RESID 41 (T): -1.543 0.636 -0.365 -1.657 1.306 0.355 RESID 42 (A): -3.797 -0.381 0.298 1.101 1.659 -1.052 RESID 43 (N): -0.566 0.201 -0.745 -2.047 -0.917 0.015 RESID 44 (R): -4.799 -0.435 2.539 0.725 2.423 0.120 RESID 45 (N): -0.192 0.250 0.817 0.126 -0.750 -0.631 RESID 46 (E): -1.406 -0.076 -0.033 0.180 -0.195 -0.336 RESID 47 (E): -5.179 0.215 0.310 -1.547 2.546 -0.537 RESID 48 (I): -0.346 0.105 -0.367 0.165 1.247 0.367 RESID 49 (T): -0.650 -0.106 1.121 -0.764 -0.585 0.021 RESID 50 (I): 1.597 -0.319 -0.133 0.336 0.550 -0.248 RESID 51 (E): -3.645 -0.286 0.761 0.870 -1.717 -0.362 RESID 52 (E): 6.843 0.279 0.704 -0.599 1.433 -1.451 RESID 53 (Y): 3.490 0.194 0.318 0.156 0.348 0.733 RESID 54 (K): -2.904 -0.008 0.976 -0.053 0.266 -0.450 RESID 55 (V): -2.785 -0.158 -0.312 0.122 1.678 -0.113 RESID 56 (F): -2.286 -0.148 0.258 1.400 0.495 -0.018 RESID 57 (V): 1.912 -0.243 0.456 1.567 -0.215 -0.794 RESID 58 (N): 0.186 0.143 0.820 -0.617 -1.424 -0.062 RESID 59 (E): -3.685 -0.164 0.284 0.116 -0.760 -0.050 RESID 60 (A): 0.776 0.252 -0.618 0.022 -0.469 0.152 RESID 61 (C): -15.826 -0.090 -1.020 -5.166 7.468 -0.139 RESID 62 (H): -7.473 0.407 0.434 -1.242 -3.679 0.137 RESID 63 (P): ----- 0.225 1.013 -0.460 -0.517 ----- RESID 64 (Y): -1.716 -0.398 0.703 1.177 0.778 -0.150 RESID 65 (P): ----- -0.276 -1.800 0.277 1.164 ----- RESID 66 (V): -4.260 0.109 -1.124 0.117 1.090 -0.481 RESID 67 (I): -2.355 0.092 0.908 -1.108 0.968 -0.275 RESID 68 (L): -2.923 -0.027 0.943 0.121 -0.972 -0.024 RESID 69 (P): ----- 0.036 -0.262 0.191 0.169 ----- RESID 70 (D): -4.572 -0.007 0.711 -0.208 -1.835 -0.836 RESID 71 (K): -8.288 -0.372 1.529 1.640 -3.854 0.462 RESID 72 (S): 2.212 -0.075 -1.744 1.865 -0.911 0.549 RESID 73 (V): -6.527 0.788 1.717 -0.837 3.751 -0.449 RESID 74 (L): -5.344 0.252 0.344 -0.398 2.094 0.536 RESID 75 (S): -4.816 -0.020 -0.520 0.237 1.064 -0.181 RESID 76 (G): 0.676 ----- -0.320 0.819 ----- 0.373 RESID 77 (D): -6.963 -0.295 0.707 -0.553 -1.480 -0.369 RESID 78 (F): 2.673 0.394 1.054 -0.099 0.246 0.702 RESID 79 (T): 0.867 -0.256 0.425 -0.569 0.176 -0.013 RESID 80 (S): -3.268 0.083 -0.111 -1.542 0.315 0.054 RESID 81 (A): 3.593 -0.240 1.468 1.024 0.139 0.085 RESID 82 (Y): -0.099 -0.244 -0.533 -0.432 -0.846 -0.058 RESID 83 (A): 3.458 0.237 -0.102 -0.467 0.046 -0.281 RESID 84 (D): 4.498 0.326 0.133 -1.407 1.103 0.281 RESID 85 (D): 4.256 0.201 0.037 -1.410 0.758 -0.142 RESID 86 (D): -0.104 -0.051 1.050 0.214 0.792 0.090 RESID 87 (E): -4.690 0.060 0.889 -0.918 0.239 -0.153 RESID 88 (S): 3.114 -0.010 0.215 0.168 0.846 -0.057 DATA CS_STAT_INFO N RMS: 3.893 ppm Count: 73 Average Difference: 1.337 +/- 3.682 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 79 Average Difference: -0.028 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 76 Average Difference: -0.346 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 76 Average Difference: 0.055 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.910 ppm Count: 73 Average Difference: -0.444 +/- 1.871 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 73 Average Difference: 0.093 +/- 0.453 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 121.377 -1.027 RESID 12 (R): HA 4.270 4.270 4.565 -0.295 RESID 12 (R): C 177.000 177.000 174.560 2.440 RESID 12 (R): CA 56.540 56.540 55.627 0.913 RESID 12 (R): CB 30.550 30.550 32.121 -1.571 RESID 12 (R): H 8.158 8.158 7.914 0.244 RESID 13 (E): N 120.740 120.740 122.438 -1.698 RESID 13 (E): HA 4.180 4.180 4.517 -0.337 RESID 13 (E): C 176.890 176.890 175.382 1.508 RESID 13 (E): CA 57.510 57.510 55.725 1.785 RESID 13 (E): CB 29.480 29.480 31.424 -1.944 RESID 13 (E): H 8.623 8.623 8.582 0.041 RESID 14 (N): N 118.460 118.460 119.272 -0.812 RESID 14 (N): HA 4.697 4.697 4.875 -0.178 RESID 14 (N): C 175.760 175.760 174.586 1.174 RESID 14 (N): CA 53.640 53.640 53.010 0.630 RESID 14 (N): CB 38.780 38.780 39.210 -0.430 RESID 14 (N): H 8.281 8.281 8.555 -0.274 RESID 15 (L): N 121.630 121.630 121.261 0.369 RESID 15 (L): HA 4.174 4.174 4.593 -0.419 RESID 15 (L): C 177.510 177.510 177.248 0.262 RESID 15 (L): CA 55.820 55.820 54.042 1.778 RESID 15 (L): CB 42.230 42.230 43.134 -0.904 RESID 15 (L): H 7.987 7.987 8.100 -0.113 RESID 16 (Y): N 118.950 118.950 122.158 -3.208 RESID 16 (Y): HA 4.445 4.445 4.458 -0.013 RESID 16 (Y): C 176.240 176.240 174.761 1.479 RESID 16 (Y): CA 58.180 58.180 57.482 0.698 RESID 16 (Y): CB 38.540 38.540 37.604 0.936 RESID 16 (Y): H 7.930 7.930 8.378 -0.448 RESID 17 (F): N 120.450 120.450 127.967 -7.517 RESID 17 (F): HA 4.500 4.500 4.303 0.197 RESID 17 (F): C 176.000 176.000 175.214 0.786 RESID 17 (F): CA 57.820 57.820 59.236 -1.416 RESID 17 (F): CB 39.290 39.290 39.259 0.031 RESID 17 (F): H 7.905 7.905 8.060 -0.155 RESID 18 (Q): N 121.060 121.060 127.216 -6.156 RESID 18 (Q): HA 4.202 4.202 4.454 -0.252 RESID 18 (Q): C 176.650 176.650 175.715 0.935 RESID 18 (Q): CA 56.130 56.130 54.971 1.159 RESID 18 (Q): CB 28.920 28.920 30.869 -1.949 RESID 18 (Q): H 8.108 8.108 8.529 -0.421 RESID 19 (G): N 108.550 108.550 114.565 -6.015 RESID 19 (G): C 174.300 174.300 173.608 0.692 RESID 19 (G): CA 45.480 45.480 45.276 0.204 RESID 19 (G): H 7.992 7.992 8.648 -0.656 RESID 21 (M): N 120.770 120.770 120.580 0.190 RESID 21 (M): HA 4.209 4.209 4.668 -0.459 RESID 21 (M): C 175.130 175.130 175.700 -0.570 RESID 21 (M): CA 55.080 55.080 55.227 -0.147 RESID 21 (M): CB 32.990 32.990 33.988 -0.998 RESID 21 (M): H 7.862 7.862 8.764 -0.902 RESID 22 (A): N 125.190 125.190 130.488 -5.298 RESID 22 (A): HA 4.295 4.295 4.403 -0.108 RESID 22 (A): C 177.160 177.160 176.397 0.763 RESID 22 (A): CA 51.430 51.430 51.620 -0.190 RESID 22 (A): CB 18.380 18.380 18.080 0.300 RESID 22 (A): H 8.020 8.020 8.607 -0.587 RESID 23 (W): N 121.410 121.410 124.449 -3.039 RESID 23 (W): HA 4.700 4.700 4.794 -0.094 RESID 23 (W): C 177.300 177.300 175.891 1.409 RESID 23 (W): CA 57.330 57.330 55.789 1.541 RESID 23 (W): CB 30.760 30.760 30.493 0.267 RESID 23 (W): H 7.831 7.831 8.142 -0.311 RESID 24 (K): N 123.240 123.240 120.194 3.046 RESID 24 (K): HA 4.672 4.672 4.477 0.195 RESID 24 (K): C 177.240 177.240 178.196 -0.956 RESID 24 (K): CA 55.310 55.310 56.045 -0.735 RESID 24 (K): CB 33.570 33.570 33.694 -0.124 RESID 24 (K): H 8.127 8.127 8.535 -0.408 RESID 25 (D): N 119.330 119.330 120.369 -1.039 RESID 25 (D): HA 4.509 4.509 4.706 -0.197 RESID 25 (D): C 177.380 177.380 175.866 1.514 RESID 25 (D): CA 58.600 58.600 57.271 1.329 RESID 25 (D): CB 43.580 43.580 41.809 1.771 RESID 25 (D): H 8.268 8.268 8.341 -0.073 RESID 26 (C): N 113.790 113.790 116.708 -2.918 RESID 26 (C): HA 5.446 5.446 4.990 0.456 RESID 26 (C): C 175.350 175.350 173.523 1.827 RESID 26 (C): CA 52.180 52.180 58.270 -6.090 RESID 26 (C): CB 38.460 38.460 30.366 8.094 RESID 26 (C): H 8.859 8.859 8.499 0.360 RESID 27 (I): N 123.520 123.520 123.240 0.280 RESID 27 (I): HA 4.655 4.655 4.601 0.054 RESID 27 (I): C 174.910 174.910 173.331 1.579 RESID 27 (I): CA 60.080 60.080 59.630 0.450 RESID 27 (I): CB 40.130 40.130 41.636 -1.506 RESID 27 (I): H 9.092 9.092 9.217 -0.125 RESID 28 (I): N 128.950 128.950 129.088 -0.138 RESID 28 (I): HA 5.081 5.081 4.788 0.293 RESID 28 (I): C 175.610 175.610 174.672 0.938 RESID 28 (I): CA 57.920 57.920 58.045 -0.125 RESID 28 (I): CB 38.860 38.860 38.308 0.552 RESID 28 (I): H 9.102 9.102 9.109 -0.007 RESID 29 (Q): N 125.250 125.250 127.122 -1.872 RESID 29 (Q): HA 4.767 4.767 4.608 0.159 RESID 29 (Q): C 173.960 173.960 174.798 -0.838 RESID 29 (Q): CA 55.150 55.150 55.113 0.037 RESID 29 (Q): CB 31.780 31.780 30.311 1.469 RESID 29 (Q): H 9.207 9.207 9.246 -0.039 RESID 30 (R): N 122.860 122.860 126.913 -4.053 RESID 30 (R): HA 5.352 5.352 4.842 0.510 RESID 30 (R): C 174.370 174.370 174.903 -0.533 RESID 30 (R): CA 53.970 53.970 55.470 -1.500 RESID 30 (R): CB 34.690 34.690 31.788 2.902 RESID 30 (R): H 8.345 8.345 8.973 -0.628 RESID 31 (Y): N 129.000 129.000 127.864 1.136 RESID 31 (Y): HA 5.082 5.082 5.160 -0.078 RESID 31 (Y): C 176.100 176.100 175.242 0.858 RESID 31 (Y): CA 57.150 57.150 57.872 -0.722 RESID 31 (Y): CB 40.840 40.840 40.633 0.207 RESID 31 (Y): H 10.000 10.000 9.716 0.284 RESID 32 (K): N 123.100 123.100 123.268 -0.168 RESID 32 (K): HA 4.541 4.541 4.780 -0.239 RESID 32 (K): C 175.920 175.920 175.998 -0.078 RESID 32 (K): CA 56.330 56.330 54.428 1.902 RESID 32 (K): CB 35.680 35.680 34.812 0.869 RESID 32 (K): H 8.819 8.819 9.233 -0.414 RESID 33 (D): N 125.570 125.570 128.173 -2.603 RESID 33 (D): HA 4.311 4.311 4.370 -0.059 RESID 33 (D): C 176.370 176.370 176.305 0.065 RESID 33 (D): CA 55.850 55.850 55.752 0.098 RESID 33 (D): CB 39.770 39.770 39.912 -0.142 RESID 33 (D): H 9.108 9.108 9.453 -0.345 RESID 34 (G): N 104.450 104.450 105.926 -1.476 RESID 34 (G): C 173.610 173.610 173.655 -0.045 RESID 34 (G): CA 45.660 45.660 45.104 0.556 RESID 34 (G): H 8.576 8.576 8.476 0.100 RESID 35 (D): N 119.510 119.510 119.958 -0.448 RESID 35 (D): HA 5.075 5.075 4.925 0.150 RESID 35 (D): C 175.890 175.890 174.842 1.048 RESID 35 (D): CA 52.610 52.610 52.516 0.095 RESID 35 (D): CB 43.860 43.860 43.345 0.515 RESID 35 (D): H 7.727 7.727 7.750 -0.023 RESID 36 (V): N 122.140 122.140 122.272 -0.132 RESID 36 (V): HA 3.673 3.673 3.596 0.077 RESID 36 (V): C 175.940 175.940 175.190 0.750 RESID 36 (V): CA 63.640 63.640 62.287 1.353 RESID 36 (V): CB 31.510 31.510 31.748 -0.238 RESID 36 (V): H 8.709 8.709 8.464 0.245 RESID 37 (N): N 127.390 127.390 127.815 -0.425 RESID 37 (N): HA 4.781 4.781 4.649 0.132 RESID 37 (N): C 174.940 174.940 175.085 -0.145 RESID 37 (N): CA 53.900 53.900 54.990 -1.090 RESID 37 (N): CB 41.840 41.840 39.732 2.108 RESID 37 (N): H 9.259 9.259 8.746 0.513 RESID 38 (N): N 115.230 115.230 117.125 -1.895 RESID 38 (N): HA 4.694 4.694 4.733 -0.039 RESID 38 (N): C 172.760 172.760 172.924 -0.164 RESID 38 (N): CA 52.640 52.640 52.293 0.347 RESID 38 (N): CB 43.820 43.820 41.634 2.186 RESID 38 (N): H 7.836 7.836 7.886 -0.050 RESID 39 (I): N 117.770 117.770 121.268 -3.498 RESID 39 (I): HA 4.747 4.747 4.209 0.538 RESID 39 (I): C 173.850 173.850 174.380 -0.530 RESID 39 (I): CA 59.720 59.720 60.164 -0.444 RESID 39 (I): CB 40.800 40.800 38.782 2.018 RESID 39 (I): H 7.927 7.927 8.191 -0.264 RESID 40 (Y): N 122.940 122.940 126.886 -3.946 RESID 40 (Y): HA 4.828 4.828 4.875 -0.047 RESID 40 (Y): C 174.790 174.790 175.035 -0.245 RESID 40 (Y): CA 55.620 55.620 56.059 -0.439 RESID 40 (Y): CB 41.480 41.480 42.346 -0.866 RESID 40 (Y): H 9.170 9.170 9.059 0.111 RESID 41 (T): N 113.390 113.390 115.243 -1.853 RESID 41 (T): HA 5.329 5.329 4.764 0.565 RESID 41 (T): C 172.180 172.180 172.244 -0.064 RESID 41 (T): CA 59.080 59.080 61.220 -2.140 RESID 41 (T): CB 72.020 72.020 70.543 1.477 RESID 41 (T): H 8.675 8.675 8.360 0.315 RESID 42 (A): N 124.640 124.640 127.949 -3.309 RESID 42 (A): HA 4.477 4.477 4.903 -0.426 RESID 42 (A): C 175.610 175.610 175.326 0.284 RESID 42 (A): CA 51.360 51.360 50.067 1.293 RESID 42 (A): CB 24.130 24.130 22.796 1.334 RESID 42 (A): H 7.974 7.974 9.033 -1.059 RESID 43 (N): N 120.450 120.450 120.116 0.334 RESID 43 (N): HA 5.063 5.063 4.916 0.147 RESID 43 (N): C 173.950 173.950 175.167 -1.217 RESID 43 (N): CA 51.510 51.510 52.838 -1.328 RESID 43 (N): CB 39.340 39.340 40.316 -0.977 RESID 43 (N): H 9.139 9.139 8.803 0.336 RESID 44 (R): N 115.130 115.130 119.131 -4.001 RESID 44 (R): HA 3.639 3.639 4.103 -0.464 RESID 44 (R): C 178.050 178.050 175.648 2.402 RESID 44 (R): CA 57.180 57.180 56.965 0.215 RESID 44 (R): CB 31.960 31.960 29.431 2.529 RESID 44 (R): H 8.532 8.532 8.506 0.026 RESID 45 (N): N 118.470 118.470 116.654 1.816 RESID 45 (N): HA 4.425 4.425 4.071 0.354 RESID 45 (N): C 174.380 174.380 173.449 0.931 RESID 45 (N): CA 54.540 54.540 54.376 0.164 RESID 45 (N): CB 36.530 36.530 36.989 -0.459 RESID 45 (N): H 7.821 7.821 8.529 -0.708 RESID 46 (E): N 118.810 118.810 118.769 0.041 RESID 46 (E): HA 4.592 4.592 4.632 -0.040 RESID 46 (E): C 174.330 174.330 174.183 0.147 RESID 46 (E): CA 55.310 55.310 54.612 0.698 RESID 46 (E): CB 33.380 33.380 34.055 -0.675 RESID 46 (E): H 7.505 7.505 7.773 -0.268 RESID 47 (E): N 122.760 122.760 127.557 -4.797 RESID 47 (E): HA 5.284 5.284 5.140 0.144 RESID 47 (E): C 176.870 176.870 176.112 0.758 RESID 47 (E): CA 54.690 54.690 55.298 -0.608 RESID 47 (E): CB 32.040 32.040 30.774 1.266 RESID 47 (E): H 8.353 8.353 8.727 -0.374 RESID 48 (I): N 121.000 121.000 121.098 -0.098 RESID 48 (I): HA 4.782 4.782 4.660 0.122 RESID 48 (I): C 174.560 174.560 174.256 0.304 RESID 48 (I): CA 59.590 59.590 59.041 0.549 RESID 48 (I): CB 41.310 41.310 39.911 1.399 RESID 48 (I): H 9.274 9.274 8.952 0.322 RESID 49 (T): N 115.490 115.490 115.464 0.026 RESID 49 (T): HA 4.994 4.994 5.197 -0.203 RESID 49 (T): C 174.710 174.710 173.715 0.995 RESID 49 (T): CA 61.030 61.030 61.648 -0.618 RESID 49 (T): CB 70.020 70.020 71.055 -1.035 RESID 49 (T): H 8.118 8.118 8.119 -0.001 RESID 50 (I): N 128.130 128.130 125.045 3.085 RESID 50 (I): HA 3.700 3.700 4.221 -0.521 RESID 50 (I): C 175.000 175.000 175.485 -0.485 RESID 50 (I): CA 60.900 60.900 60.252 0.648 RESID 50 (I): CB 39.580 39.580 39.665 -0.085 RESID 50 (I): H 8.805 8.805 9.022 -0.217 RESID 51 (E): N 123.510 123.510 128.317 -4.807 RESID 51 (E): HA 3.604 3.604 3.847 -0.243 RESID 51 (E): C 175.570 175.570 174.984 0.586 RESID 51 (E): CA 58.490 58.490 57.645 0.845 RESID 51 (E): CB 26.490 26.490 28.248 -1.758 RESID 51 (E): H 8.829 8.829 9.053 -0.224 RESID 52 (E): N 117.480 117.480 109.610 7.870 RESID 52 (E): HA 4.121 4.121 3.799 0.322 RESID 52 (E): C 176.020 176.020 175.119 0.901 RESID 52 (E): CA 56.590 56.590 57.557 -0.967 RESID 52 (E): CB 29.040 29.040 27.694 1.347 RESID 52 (E): H 7.161 7.161 8.502 -1.341 RESID 53 (Y): N 122.990 122.990 119.962 3.028 RESID 53 (Y): HA 4.764 4.764 4.537 0.227 RESID 53 (Y): C 175.260 175.260 175.120 0.140 RESID 53 (Y): CA 56.180 56.180 56.213 -0.033 RESID 53 (Y): CB 39.050 39.050 38.842 0.208 RESID 53 (Y): H 8.352 8.352 7.689 0.663 RESID 54 (K): N 122.720 122.720 124.714 -1.994 RESID 54 (K): HA 4.765 4.765 4.956 -0.191 RESID 54 (K): C 176.810 176.810 175.412 1.398 RESID 54 (K): CA 55.770 55.770 54.989 0.781 RESID 54 (K): CB 32.990 32.990 33.601 -0.611 RESID 54 (K): H 8.328 8.328 8.682 -0.354 RESID 55 (V): N 125.310 125.310 122.483 2.827 RESID 55 (V): HA 4.551 4.551 4.532 0.019 RESID 55 (V): C 173.980 173.980 173.904 0.076 RESID 55 (V): CA 60.950 60.950 61.284 -0.334 RESID 55 (V): CB 35.710 35.710 34.746 0.964 RESID 55 (V): H 8.924 8.924 8.840 0.084 RESID 56 (F): N 127.450 127.450 129.542 -2.092 RESID 56 (F): HA 4.918 4.918 5.087 -0.169 RESID 56 (F): C 174.240 174.240 174.170 0.070 RESID 56 (F): CA 57.310 57.310 55.640 1.670 RESID 56 (F): CB 41.680 41.680 40.824 0.856 RESID 56 (F): H 9.064 9.064 9.314 -0.250 RESID 57 (V): N 130.280 130.280 129.283 0.997 RESID 57 (V): HA 4.068 4.068 4.150 -0.082 RESID 57 (V): C 175.310 175.310 174.584 0.726 RESID 57 (V): CA 61.770 61.770 61.577 0.193 RESID 57 (V): CB 31.720 31.720 32.372 -0.652 RESID 57 (V): H 7.908 7.908 8.815 -0.907 RESID 58 (N): N 124.480 124.480 127.152 -2.672 RESID 58 (N): HA 4.597 4.597 4.346 0.251 RESID 58 (N): C 177.610 177.610 176.252 1.358 RESID 58 (N): CA 51.560 51.560 52.608 -1.048 RESID 58 (N): CB 38.890 38.890 40.279 -1.389 RESID 58 (N): H 7.886 7.886 8.446 -0.560 RESID 59 (E): N 115.500 115.500 118.400 -2.900 RESID 59 (E): HA 3.945 3.945 4.079 -0.134 RESID 59 (E): C 175.740 175.740 175.789 -0.049 RESID 59 (E): CA 58.570 58.570 58.896 -0.326 RESID 59 (E): CB 28.850 28.850 29.145 -0.295 RESID 59 (E): H 8.585 8.585 8.892 -0.307 RESID 60 (A): N 123.070 123.070 119.634 3.436 RESID 60 (A): HA 4.708 4.708 4.240 0.468 RESID 60 (A): C 175.810 175.810 176.383 -0.573 RESID 60 (A): CA 50.560 50.560 51.524 -0.964 RESID 60 (A): CB 18.390 18.390 18.750 -0.360 RESID 60 (A): H 7.730 7.730 7.850 -0.120 RESID 61 (C): N 107.570 107.570 113.582 -6.012 RESID 61 (C): HA 3.784 3.784 3.876 -0.092 RESID 61 (C): C 172.820 172.820 173.262 -0.442 RESID 61 (C): CA 54.720 54.720 58.945 -4.225 RESID 61 (C): CB 31.330 31.330 23.653 7.677 RESID 61 (C): H 7.729 7.729 7.309 0.420 RESID 62 (H): N 115.360 115.360 119.911 -4.551 RESID 62 (H): HA 5.011 5.011 4.749 0.262 RESID 62 (H): C 172.730 172.730 173.003 -0.273 RESID 62 (H): CA 52.560 52.560 53.455 -0.895 RESID 62 (H): CB 29.740 29.740 32.278 -2.538 RESID 62 (H): H 7.800 7.800 7.803 -0.003 RESID 63 (P): HA 5.142 5.142 4.537 0.605 RESID 63 (P): C 175.740 175.740 174.879 0.861 RESID 63 (P): CA 61.440 61.440 62.337 -0.897 RESID 63 (P): CB 32.460 32.460 32.534 -0.074 RESID 64 (Y): N 118.700 118.700 120.778 -2.078 RESID 64 (Y): HA 4.476 4.476 4.881 -0.405 RESID 64 (Y): C 174.610 174.610 173.817 0.793 RESID 64 (Y): CA 56.690 56.690 55.533 1.157 RESID 64 (Y): CB 41.930 41.930 41.400 0.530 RESID 64 (Y): H 8.805 8.805 8.731 0.074 RESID 65 (P): HA 4.481 4.481 4.810 -0.329 RESID 65 (P): C 173.360 173.360 175.638 -2.278 RESID 65 (P): CA 62.750 62.750 62.773 -0.023 RESID 65 (P): CB 34.420 34.420 33.278 1.142 RESID 66 (V): N 113.010 113.010 117.670 -4.660 RESID 66 (V): HA 3.847 3.847 3.808 0.039 RESID 66 (V): C 175.210 175.210 176.080 -0.870 RESID 66 (V): CA 63.900 63.900 63.848 0.052 RESID 66 (V): CB 32.870 32.870 31.936 0.933 RESID 66 (V): H 7.680 7.680 8.170 -0.490 RESID 67 (I): N 116.180 116.180 118.822 -2.642 RESID 67 (I): HA 4.832 4.832 4.906 -0.074 RESID 67 (I): C 176.980 176.980 176.024 0.956 RESID 67 (I): CA 58.900 58.900 59.882 -0.982 RESID 67 (I): CB 39.170 39.170 38.429 0.741 RESID 67 (I): H 7.227 7.227 7.513 -0.286 RESID 68 (L): N 126.140 126.140 128.755 -2.615 RESID 68 (L): HA 4.341 4.341 4.459 -0.118 RESID 68 (L): C 178.170 178.170 177.038 1.132 RESID 68 (L): CA 53.050 53.050 53.054 -0.005 RESID 68 (L): CB 40.450 40.450 41.862 -1.412 RESID 68 (L): H 8.492 8.492 8.489 0.003 RESID 69 (P): HA 4.237 4.237 4.124 0.113 RESID 69 (P): C 176.490 176.490 176.848 -0.358 RESID 69 (P): CA 65.130 65.130 64.780 0.350 RESID 69 (P): CB 31.700 31.700 31.413 0.287 RESID 70 (D): N 113.540 113.540 117.176 -3.636 RESID 70 (D): HA 4.538 4.538 4.552 -0.014 RESID 70 (D): C 176.690 176.690 176.093 0.597 RESID 70 (D): CA 53.100 53.100 54.132 -1.032 RESID 70 (D): CB 39.400 39.400 41.105 -1.705 RESID 70 (D): H 7.138 7.138 7.906 -0.768 RESID 71 (K): N 111.520 111.520 117.918 -6.398 RESID 71 (K): HA 3.641 3.641 3.941 -0.300 RESID 71 (K): C 176.130 176.130 174.278 1.852 RESID 71 (K): CA 58.540 58.540 56.841 1.699 RESID 71 (K): CB 26.530 26.530 30.282 -3.752 RESID 71 (K): H 8.417 8.417 7.971 0.446 RESID 72 (S): N 117.210 117.210 114.019 3.191 RESID 72 (S): HA 4.725 4.725 5.174 -0.449 RESID 72 (S): C 172.220 172.220 173.976 -1.756 RESID 72 (S): CA 59.360 59.360 56.988 2.372 RESID 72 (S): CB 63.970 63.970 65.421 -1.451 RESID 72 (S): H 8.224 8.224 7.546 0.678 RESID 73 (V): N 119.690 119.690 126.149 -6.459 RESID 73 (V): HA 4.897 4.897 4.103 0.794 RESID 73 (V): C 176.110 176.110 174.514 1.596 RESID 73 (V): CA 61.030 61.030 62.503 -1.473 RESID 73 (V): CB 35.230 35.230 32.559 2.671 RESID 73 (V): H 8.652 8.652 9.075 -0.423 RESID 74 (L): N 125.700 125.700 131.060 -5.360 RESID 74 (L): HA 5.653 5.653 5.218 0.435 RESID 74 (L): C 176.930 176.930 176.380 0.550 RESID 74 (L): CA 52.900 52.900 53.986 -1.086 RESID 74 (L): CB 45.120 45.120 43.094 2.026 RESID 74 (L): H 9.384 9.384 8.940 0.444 RESID 75 (S): N 113.950 113.950 121.243 -7.293 RESID 75 (S): HA 4.643 4.643 4.815 -0.172 RESID 75 (S): C 173.860 173.860 173.753 0.107 RESID 75 (S): CA 56.870 56.870 56.896 -0.026 RESID 75 (S): CB 65.770 65.770 65.444 0.326 RESID 75 (S): H 8.779 8.779 9.147 -0.368 RESID 76 (G): N 112.190 112.190 111.714 0.476 RESID 76 (G): C 172.910 172.910 172.929 -0.019 RESID 76 (G): CA 45.230 45.230 44.125 1.105 RESID 76 (G): H 8.964 8.964 8.535 0.429 RESID 77 (D): N 117.990 117.990 123.618 -5.628 RESID 77 (D): HA 4.657 4.657 4.936 -0.279 RESID 77 (D): C 175.280 175.280 174.709 0.571 RESID 77 (D): CA 52.130 52.130 52.706 -0.576 RESID 77 (D): CB 44.440 44.440 45.981 -1.542 RESID 77 (D): H 8.510 8.510 8.939 -0.429 RESID 78 (F): N 121.600 121.600 118.555 3.045 RESID 78 (F): HA 5.148 5.148 4.688 0.460 RESID 78 (F): C 178.580 178.580 177.938 0.642 RESID 78 (F): CA 58.360 58.360 59.423 -1.063 RESID 78 (F): CB 40.100 40.100 39.554 0.546 RESID 78 (F): H 9.561 9.561 8.961 0.600 RESID 79 (T): N 121.410 121.410 120.642 0.768 RESID 79 (T): HA 3.844 3.844 3.995 -0.151 RESID 79 (T): C 176.650 176.650 176.413 0.237 RESID 79 (T): CA 65.310 65.310 66.814 -1.504 RESID 79 (T): CB 68.770 68.770 68.426 0.344 RESID 79 (T): H 9.131 9.131 8.686 0.445 RESID 80 (S): N 114.950 114.950 116.564 -1.614 RESID 80 (S): HA 4.296 4.296 4.360 -0.064 RESID 80 (S): C 175.280 175.280 175.328 -0.048 RESID 80 (S): CA 59.640 59.640 61.279 -1.639 RESID 80 (S): CB 63.090 63.090 62.474 0.616 RESID 80 (S): H 8.374 8.374 8.605 -0.231 RESID 81 (A): N 124.730 124.730 121.117 3.613 RESID 81 (A): HA 4.212 4.212 4.481 -0.269 RESID 81 (A): C 178.240 178.240 177.195 1.045 RESID 81 (A): CA 53.230 53.230 52.795 0.434 RESID 81 (A): CB 18.700 18.700 19.315 -0.615 RESID 81 (A): H 7.915 7.915 7.851 0.064 RESID 82 (Y): N 118.210 118.210 118.094 0.116 RESID 82 (Y): HA 4.391 4.391 4.614 -0.223 RESID 82 (Y): C 175.840 175.840 175.209 0.631 RESID 82 (Y): CA 58.410 58.410 58.986 -0.576 RESID 82 (Y): CB 38.880 38.880 41.715 -2.835 RESID 82 (Y): H 7.761 7.761 7.920 -0.159 RESID 83 (A): N 124.170 124.170 121.501 2.669 RESID 83 (A): HA 4.229 4.229 4.448 -0.219 RESID 83 (A): C 177.310 177.310 175.545 1.765 RESID 83 (A): CA 52.310 52.310 51.174 1.136 RESID 83 (A): CB 19.650 19.650 20.332 -0.682 RESID 83 (A): H 7.758 7.758 8.277 -0.519 RESID 84 (D): N 119.930 119.930 123.022 -3.092 RESID 84 (D): HA 4.580 4.580 4.336 0.244 RESID 84 (D): C 176.440 176.440 175.515 0.925 RESID 84 (D): CA 54.280 54.280 56.344 -2.064 RESID 84 (D): CB 41.360 41.360 41.031 0.330 RESID 84 (D): H 8.095 8.095 8.610 -0.515 RESID 85 (D): N 120.680 120.680 119.541 1.139 RESID 85 (D): HA 4.599 4.599 4.579 0.020 RESID 85 (D): C 176.470 176.470 175.033 1.437 RESID 85 (D): CA 54.280 54.280 53.990 0.290 RESID 85 (D): CB 41.340 41.340 39.388 1.952 RESID 85 (D): H 8.211 8.211 8.099 0.112 RESID 86 (D): N 120.940 120.940 120.652 0.288 RESID 86 (D): HA 4.602 4.602 4.842 -0.240 RESID 86 (D): C 176.960 176.960 176.177 0.783 RESID 86 (D): CA 54.540 54.540 52.041 2.499 RESID 86 (D): CB 41.300 41.300 44.112 -2.812 RESID 86 (D): H 8.284 8.284 7.821 0.463 RESID 87 (E): N 121.200 121.200 124.900 -3.700 RESID 87 (E): HA 4.329 4.329 4.308 0.021 RESID 87 (E): C 177.110 177.110 175.193 1.917 RESID 87 (E): CA 56.740 56.740 56.609 0.131 RESID 87 (E): CB 30.010 30.010 28.717 1.293 RESID 87 (E): H 8.341 8.341 8.483 -0.142 RESID 88 (S): N 117.100 117.100 117.411 -0.311 RESID 88 (S): HA 4.467 4.467 4.586 -0.119 RESID 88 (S): C 174.200 174.200 172.777 1.423 RESID 88 (S): CA 58.590 58.590 57.949 0.641 RESID 88 (S): CB 63.930 63.930 64.047 -0.117 RESID 88 (S): H 8.331 8.331 8.311 0.020 N HA C CA CB H RESID 13 (E): -1.698 -0.337 1.508 1.785 -1.944 0.041 RESID 14 (N): -0.812 -0.178 1.174 0.630 -0.430 -0.274 RESID 15 (L): 0.369 -0.419 0.262 1.778 -0.904 -0.113 RESID 16 (Y): -3.208 -0.013 1.479 0.698 0.936 -0.448 RESID 17 (F): -7.517 0.197 0.786 -1.416 0.031 -0.155 RESID 18 (Q): -6.156 -0.252 0.935 1.159 -1.949 -0.421 RESID 19 (G): -6.015 ----- 0.692 0.204 ----- -0.656 RESID 21 (M): 0.190 -0.459 -0.570 -0.147 -0.998 -0.902 RESID 22 (A): -5.298 -0.108 0.763 -0.190 0.300 -0.587 RESID 23 (W): -3.039 -0.094 1.409 1.541 0.267 -0.311 RESID 24 (K): 3.046 0.195 -0.956 -0.735 -0.124 -0.408 RESID 25 (D): -1.039 -0.197 1.514 1.329 1.771 -0.073 RESID 26 (C): -2.918 0.456 1.827 -6.090 8.094 0.360 RESID 27 (I): 0.280 0.054 1.579 0.450 -1.506 -0.125 RESID 28 (I): -0.138 0.293 0.938 -0.125 0.552 -0.007 RESID 29 (Q): -1.872 0.159 -0.838 0.037 1.469 -0.039 RESID 30 (R): -4.053 0.510 -0.533 -1.500 2.902 -0.628 RESID 31 (Y): 1.136 -0.078 0.858 -0.722 0.207 0.284 RESID 32 (K): -0.168 -0.239 -0.078 1.902 0.869 -0.414 RESID 33 (D): -2.603 -0.059 0.065 0.098 -0.142 -0.345 RESID 34 (G): -1.476 ----- -0.045 0.556 ----- 0.100 RESID 35 (D): -0.448 0.150 1.048 0.095 0.515 -0.023 RESID 36 (V): -0.132 0.077 0.750 1.353 -0.238 0.245 RESID 37 (N): -0.425 0.132 -0.145 -1.090 2.108 0.513 RESID 38 (N): -1.895 -0.039 -0.164 0.347 2.186 -0.050 RESID 39 (I): -3.498 0.538 -0.530 -0.444 2.018 -0.264 RESID 40 (Y): -3.946 -0.047 -0.245 -0.439 -0.866 0.111 RESID 41 (T): -1.853 0.565 -0.064 -2.140 1.477 0.315 RESID 42 (A): -3.309 -0.426 0.284 1.293 1.334 -1.059 RESID 43 (N): 0.334 0.147 -1.217 -1.328 -0.977 0.336 RESID 44 (R): -4.001 -0.464 2.402 0.215 2.529 0.026 RESID 45 (N): 1.816 0.354 0.931 0.164 -0.459 -0.708 RESID 46 (E): 0.041 -0.040 0.147 0.698 -0.675 -0.268 RESID 47 (E): -4.797 0.144 0.758 -0.608 1.266 -0.374 RESID 48 (I): -0.098 0.122 0.304 0.549 1.399 0.322 RESID 49 (T): 0.026 -0.203 0.995 -0.618 -1.035 -0.001 RESID 50 (I): 3.085 -0.521 -0.485 0.648 -0.085 -0.217 RESID 51 (E): -4.807 -0.243 0.586 0.845 -1.758 -0.224 RESID 52 (E): 7.870 0.322 0.901 -0.967 1.347 -1.341 RESID 53 (Y): 3.028 0.227 0.140 -0.033 0.208 0.663 RESID 54 (K): -1.994 -0.191 1.398 0.781 -0.611 -0.354 RESID 55 (V): 2.827 0.019 0.076 -0.334 0.964 0.084 RESID 56 (F): -2.092 -0.169 0.070 1.670 0.856 -0.250 RESID 57 (V): 0.997 -0.082 0.726 0.193 -0.652 -0.907 RESID 58 (N): -2.672 0.251 1.358 -1.048 -1.389 -0.560 RESID 59 (E): -2.900 -0.134 -0.049 -0.326 -0.295 -0.307 RESID 60 (A): 3.436 0.468 -0.573 -0.964 -0.360 -0.120 RESID 61 (C): -6.012 -0.092 -0.442 -4.225 7.677 0.420 RESID 62 (H): -4.551 0.262 -0.273 -0.895 -2.538 -0.003 RESID 63 (P): ----- 0.605 0.861 -0.897 -0.074 ----- RESID 64 (Y): -2.078 -0.405 0.793 1.157 0.530 0.074 RESID 65 (P): ----- -0.329 -2.278 -0.023 1.142 ----- RESID 66 (V): -4.660 0.039 -0.870 0.052 0.933 -0.490 RESID 67 (I): -2.642 -0.074 0.956 -0.982 0.741 -0.286 RESID 68 (L): -2.615 -0.118 1.132 -0.005 -1.412 0.003 RESID 69 (P): ----- 0.113 -0.358 0.350 0.287 ----- RESID 70 (D): -3.636 -0.014 0.597 -1.032 -1.705 -0.768 RESID 71 (K): -6.398 -0.300 1.852 1.699 -3.752 0.446 RESID 72 (S): 3.191 -0.449 -1.756 2.372 -1.451 0.678 RESID 73 (V): -6.459 0.794 1.596 -1.473 2.671 -0.423 RESID 74 (L): -5.360 0.435 0.550 -1.086 2.026 0.444 RESID 75 (S): -7.293 -0.172 0.107 -0.026 0.326 -0.368 RESID 76 (G): 0.476 ----- -0.019 1.105 ----- 0.429 RESID 77 (D): -5.628 -0.279 0.571 -0.576 -1.542 -0.429 RESID 78 (F): 3.045 0.460 0.642 -1.063 0.546 0.600 RESID 79 (T): 0.768 -0.151 0.237 -1.504 0.344 0.445 RESID 80 (S): -1.614 -0.064 -0.048 -1.639 0.616 -0.231 RESID 81 (A): 3.613 -0.269 1.045 0.434 -0.615 0.064 RESID 82 (Y): 0.116 -0.223 0.631 -0.576 -2.835 -0.159 RESID 83 (A): 2.669 -0.219 1.765 1.136 -0.682 -0.519 RESID 84 (D): -3.092 0.244 0.925 -2.064 0.330 -0.515 RESID 85 (D): 1.139 0.020 1.437 0.290 1.952 0.112 RESID 86 (D): 0.288 -0.240 0.783 2.499 -2.812 0.463 RESID 87 (E): -3.700 0.021 1.917 0.131 1.293 -0.142 RESID 88 (S): -0.311 -0.119 1.423 0.641 -0.117 0.020 DATA CS_STAT_INFO N RMS: 3.398 ppm Count: 73 Average Difference: 1.509 +/- 3.066 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 79 Average Difference: -0.016 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 76 Average Difference: -0.505 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 76 Average Difference: 0.073 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.897 ppm Count: 73 Average Difference: -0.254 +/- 1.893 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 73 Average Difference: 0.129 +/- 0.417 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 120.111 0.239 RESID 12 (R): HA 4.270 4.270 4.545 -0.275 RESID 12 (R): C 177.000 177.000 175.776 1.224 RESID 12 (R): CA 56.540 56.540 55.438 1.102 RESID 12 (R): CB 30.550 30.550 31.909 -1.359 RESID 12 (R): H 8.158 8.158 8.305 -0.147 RESID 13 (E): N 120.740 120.740 121.071 -0.331 RESID 13 (E): HA 4.180 4.180 4.075 0.105 RESID 13 (E): C 176.890 176.890 175.402 1.488 RESID 13 (E): CA 57.510 57.510 56.500 1.010 RESID 13 (E): CB 29.480 29.480 29.525 -0.045 RESID 13 (E): H 8.623 8.623 8.632 -0.009 RESID 14 (N): N 118.460 118.460 120.712 -2.252 RESID 14 (N): HA 4.697 4.697 4.788 -0.091 RESID 14 (N): C 175.760 175.760 174.309 1.451 RESID 14 (N): CA 53.640 53.640 52.311 1.329 RESID 14 (N): CB 38.780 38.780 39.674 -0.894 RESID 14 (N): H 8.281 8.281 8.138 0.143 RESID 15 (L): N 121.630 121.630 119.693 1.937 RESID 15 (L): HA 4.174 4.174 4.569 -0.395 RESID 15 (L): C 177.510 177.510 177.718 -0.208 RESID 15 (L): CA 55.820 55.820 54.131 1.689 RESID 15 (L): CB 42.230 42.230 42.677 -0.447 RESID 15 (L): H 7.987 7.987 8.302 -0.315 RESID 16 (Y): N 118.950 118.950 121.176 -2.226 RESID 16 (Y): HA 4.445 4.445 4.399 0.046 RESID 16 (Y): C 176.240 176.240 174.328 1.912 RESID 16 (Y): CA 58.180 58.180 57.570 0.610 RESID 16 (Y): CB 38.540 38.540 37.165 1.375 RESID 16 (Y): H 7.930 7.930 8.454 -0.524 RESID 17 (F): N 120.450 120.450 128.635 -8.185 RESID 17 (F): HA 4.500 4.500 4.338 0.162 RESID 17 (F): C 176.000 176.000 174.673 1.327 RESID 17 (F): CA 57.820 57.820 58.593 -0.773 RESID 17 (F): CB 39.290 39.290 38.828 0.462 RESID 17 (F): H 7.905 7.905 8.033 -0.128 RESID 18 (Q): N 121.060 121.060 125.712 -4.652 RESID 18 (Q): HA 4.202 4.202 4.425 -0.223 RESID 18 (Q): C 176.650 176.650 174.226 2.424 RESID 18 (Q): CA 56.130 56.130 54.354 1.776 RESID 18 (Q): CB 28.920 28.920 31.418 -2.498 RESID 18 (Q): H 8.108 8.108 8.159 -0.051 RESID 19 (G): N 108.550 108.550 110.450 -1.900 RESID 19 (G): C 174.300 174.300 173.023 1.277 RESID 19 (G): CA 45.480 45.480 44.647 0.833 RESID 19 (G): H 7.992 7.992 8.548 -0.556 RESID 21 (M): N 120.770 120.770 125.809 -5.039 RESID 21 (M): HA 4.209 4.209 4.719 -0.510 RESID 21 (M): C 175.130 175.130 174.270 0.860 RESID 21 (M): CA 55.080 55.080 55.409 -0.329 RESID 21 (M): CB 32.990 32.990 35.509 -2.519 RESID 21 (M): H 7.862 7.862 8.364 -0.502 RESID 22 (A): N 125.190 125.190 130.520 -5.330 RESID 22 (A): HA 4.295 4.295 4.845 -0.550 RESID 22 (A): C 177.160 177.160 177.112 0.048 RESID 22 (A): CA 51.430 51.430 51.646 -0.216 RESID 22 (A): CB 18.380 18.380 19.087 -0.707 RESID 22 (A): H 8.020 8.020 9.052 -1.032 RESID 23 (W): N 121.410 121.410 124.959 -3.549 RESID 23 (W): HA 4.700 4.700 4.531 0.169 RESID 23 (W): C 177.300 177.300 176.631 0.669 RESID 23 (W): CA 57.330 57.330 57.014 0.316 RESID 23 (W): CB 30.760 30.760 29.935 0.825 RESID 23 (W): H 7.831 7.831 8.299 -0.468 RESID 24 (K): N 123.240 123.240 120.941 2.299 RESID 24 (K): HA 4.672 4.672 4.319 0.353 RESID 24 (K): C 177.240 177.240 177.869 -0.629 RESID 24 (K): CA 55.310 55.310 56.172 -0.862 RESID 24 (K): CB 33.570 33.570 33.088 0.482 RESID 24 (K): H 8.127 8.127 8.175 -0.048 RESID 25 (D): N 119.330 119.330 120.475 -1.145 RESID 25 (D): HA 4.509 4.509 4.683 -0.174 RESID 25 (D): C 177.380 177.380 175.671 1.709 RESID 25 (D): CA 58.600 58.600 56.274 2.326 RESID 25 (D): CB 43.580 43.580 41.415 2.165 RESID 25 (D): H 8.268 8.268 8.584 -0.316 RESID 26 (C): N 113.790 113.790 117.119 -3.329 RESID 26 (C): HA 5.446 5.446 5.045 0.401 RESID 26 (C): C 175.350 175.350 173.457 1.893 RESID 26 (C): CA 52.180 52.180 58.219 -6.039 RESID 26 (C): CB 38.460 38.460 30.217 8.243 RESID 26 (C): H 8.859 8.859 8.509 0.350 RESID 27 (I): N 123.520 123.520 123.474 0.046 RESID 27 (I): HA 4.655 4.655 4.622 0.033 RESID 27 (I): C 174.910 174.910 173.328 1.582 RESID 27 (I): CA 60.080 60.080 59.640 0.440 RESID 27 (I): CB 40.130 40.130 41.463 -1.333 RESID 27 (I): H 9.092 9.092 9.215 -0.123 RESID 28 (I): N 128.950 128.950 129.265 -0.315 RESID 28 (I): HA 5.081 5.081 4.759 0.322 RESID 28 (I): C 175.610 175.610 174.688 0.922 RESID 28 (I): CA 57.920 57.920 58.135 -0.215 RESID 28 (I): CB 38.860 38.860 38.612 0.248 RESID 28 (I): H 9.102 9.102 9.140 -0.038 RESID 29 (Q): N 125.250 125.250 127.021 -1.771 RESID 29 (Q): HA 4.767 4.767 4.647 0.120 RESID 29 (Q): C 173.960 173.960 174.891 -0.931 RESID 29 (Q): CA 55.150 55.150 55.237 -0.087 RESID 29 (Q): CB 31.780 31.780 30.449 1.331 RESID 29 (Q): H 9.207 9.207 9.300 -0.093 RESID 30 (R): N 122.860 122.860 126.445 -3.585 RESID 30 (R): HA 5.352 5.352 4.842 0.510 RESID 30 (R): C 174.370 174.370 174.881 -0.511 RESID 30 (R): CA 53.970 53.970 55.458 -1.488 RESID 30 (R): CB 34.690 34.690 31.925 2.765 RESID 30 (R): H 8.345 8.345 9.000 -0.655 RESID 31 (Y): N 129.000 129.000 128.105 0.895 RESID 31 (Y): HA 5.082 5.082 5.229 -0.147 RESID 31 (Y): C 176.100 176.100 175.157 0.943 RESID 31 (Y): CA 57.150 57.150 57.775 -0.625 RESID 31 (Y): CB 40.840 40.840 40.617 0.223 RESID 31 (Y): H 10.000 10.000 9.725 0.275 RESID 32 (K): N 123.100 123.100 123.587 -0.487 RESID 32 (K): HA 4.541 4.541 4.701 -0.160 RESID 32 (K): C 175.920 175.920 176.257 -0.337 RESID 32 (K): CA 56.330 56.330 54.605 1.725 RESID 32 (K): CB 35.680 35.680 34.652 1.028 RESID 32 (K): H 8.819 8.819 9.144 -0.325 RESID 33 (D): N 125.570 125.570 127.748 -2.178 RESID 33 (D): HA 4.311 4.311 4.356 -0.045 RESID 33 (D): C 176.370 176.370 176.235 0.135 RESID 33 (D): CA 55.850 55.850 55.864 -0.014 RESID 33 (D): CB 39.770 39.770 40.040 -0.270 RESID 33 (D): H 9.108 9.108 8.989 0.119 RESID 34 (G): N 104.450 104.450 104.271 0.179 RESID 34 (G): C 173.610 173.610 173.902 -0.292 RESID 34 (G): CA 45.660 45.660 45.097 0.563 RESID 34 (G): H 8.576 8.576 8.592 -0.016 RESID 35 (D): N 119.510 119.510 121.277 -1.767 RESID 35 (D): HA 5.075 5.075 4.912 0.163 RESID 35 (D): C 175.890 175.890 174.813 1.077 RESID 35 (D): CA 52.610 52.610 52.797 -0.187 RESID 35 (D): CB 43.860 43.860 43.779 0.081 RESID 35 (D): H 7.727 7.727 7.855 -0.128 RESID 36 (V): N 122.140 122.140 123.945 -1.805 RESID 36 (V): HA 3.673 3.673 3.460 0.213 RESID 36 (V): C 175.940 175.940 174.809 1.131 RESID 36 (V): CA 63.640 63.640 62.040 1.600 RESID 36 (V): CB 31.510 31.510 31.971 -0.461 RESID 36 (V): H 8.709 8.709 8.262 0.447 RESID 37 (N): N 127.390 127.390 128.597 -1.207 RESID 37 (N): HA 4.781 4.781 4.630 0.151 RESID 37 (N): C 174.940 174.940 175.183 -0.243 RESID 37 (N): CA 53.900 53.900 54.610 -0.710 RESID 37 (N): CB 41.840 41.840 39.741 2.099 RESID 37 (N): H 9.259 9.259 8.823 0.436 RESID 38 (N): N 115.230 115.230 117.217 -1.987 RESID 38 (N): HA 4.694 4.694 4.756 -0.062 RESID 38 (N): C 172.760 172.760 173.264 -0.504 RESID 38 (N): CA 52.640 52.640 52.135 0.505 RESID 38 (N): CB 43.820 43.820 41.268 2.552 RESID 38 (N): H 7.836 7.836 8.078 -0.242 RESID 39 (I): N 117.770 117.770 120.848 -3.078 RESID 39 (I): HA 4.747 4.747 4.200 0.547 RESID 39 (I): C 173.850 173.850 175.238 -1.388 RESID 39 (I): CA 59.720 59.720 60.385 -0.665 RESID 39 (I): CB 40.800 40.800 39.239 1.561 RESID 39 (I): H 7.927 7.927 8.164 -0.237 RESID 40 (Y): N 122.940 122.940 128.051 -5.111 RESID 40 (Y): HA 4.828 4.828 4.956 -0.128 RESID 40 (Y): C 174.790 174.790 174.901 -0.111 RESID 40 (Y): CA 55.620 55.620 56.362 -0.742 RESID 40 (Y): CB 41.480 41.480 42.678 -1.198 RESID 40 (Y): H 9.170 9.170 9.110 0.060 RESID 41 (T): N 113.390 113.390 115.374 -1.984 RESID 41 (T): HA 5.329 5.329 4.818 0.511 RESID 41 (T): C 172.180 172.180 172.285 -0.105 RESID 41 (T): CA 59.080 59.080 61.272 -2.192 RESID 41 (T): CB 72.020 72.020 70.672 1.348 RESID 41 (T): H 8.675 8.675 8.420 0.255 RESID 42 (A): N 124.640 124.640 127.451 -2.811 RESID 42 (A): HA 4.477 4.477 4.944 -0.467 RESID 42 (A): C 175.610 175.610 175.146 0.464 RESID 42 (A): CA 51.360 51.360 50.282 1.078 RESID 42 (A): CB 24.130 24.130 22.924 1.206 RESID 42 (A): H 7.974 7.974 9.067 -1.093 RESID 43 (N): N 120.450 120.450 119.584 0.866 RESID 43 (N): HA 5.063 5.063 4.837 0.226 RESID 43 (N): C 173.950 173.950 175.102 -1.152 RESID 43 (N): CA 51.510 51.510 52.873 -1.363 RESID 43 (N): CB 39.340 39.340 40.682 -1.343 RESID 43 (N): H 9.139 9.139 8.903 0.236 RESID 44 (R): N 115.130 115.130 120.772 -5.642 RESID 44 (R): HA 3.639 3.639 3.992 -0.353 RESID 44 (R): C 178.050 178.050 175.176 2.874 RESID 44 (R): CA 57.180 57.180 56.815 0.365 RESID 44 (R): CB 31.960 31.960 29.331 2.629 RESID 44 (R): H 8.532 8.532 8.486 0.046 RESID 45 (N): N 118.470 118.470 117.992 0.478 RESID 45 (N): HA 4.425 4.425 4.217 0.208 RESID 45 (N): C 174.380 174.380 173.507 0.873 RESID 45 (N): CA 54.540 54.540 54.216 0.324 RESID 45 (N): CB 36.530 36.530 36.916 -0.386 RESID 45 (N): H 7.821 7.821 8.577 -0.756 RESID 46 (E): N 118.810 118.810 120.135 -1.325 RESID 46 (E): HA 4.592 4.592 4.667 -0.075 RESID 46 (E): C 174.330 174.330 174.526 -0.196 RESID 46 (E): CA 55.310 55.310 55.064 0.246 RESID 46 (E): CB 33.380 33.380 33.443 -0.063 RESID 46 (E): H 7.505 7.505 7.839 -0.334 RESID 47 (E): N 122.760 122.760 127.695 -4.935 RESID 47 (E): HA 5.284 5.284 5.185 0.099 RESID 47 (E): C 176.870 176.870 176.758 0.112 RESID 47 (E): CA 54.690 54.690 56.589 -1.899 RESID 47 (E): CB 32.040 32.040 29.879 2.161 RESID 47 (E): H 8.353 8.353 8.912 -0.559 RESID 48 (I): N 121.000 121.000 120.985 0.015 RESID 48 (I): HA 4.782 4.782 4.732 0.050 RESID 48 (I): C 174.560 174.560 174.928 -0.368 RESID 48 (I): CA 59.590 59.590 59.090 0.500 RESID 48 (I): CB 41.310 41.310 41.340 -0.030 RESID 48 (I): H 9.274 9.274 8.997 0.277 RESID 49 (T): N 115.490 115.490 116.106 -0.616 RESID 49 (T): HA 4.994 4.994 5.017 -0.023 RESID 49 (T): C 174.710 174.710 173.530 1.180 RESID 49 (T): CA 61.030 61.030 61.822 -0.791 RESID 49 (T): CB 70.020 70.020 70.915 -0.895 RESID 49 (T): H 8.118 8.118 8.095 0.023 RESID 50 (I): N 128.130 128.130 126.416 1.714 RESID 50 (I): HA 3.700 3.700 4.032 -0.332 RESID 50 (I): C 175.000 175.000 175.090 -0.090 RESID 50 (I): CA 60.900 60.900 60.587 0.313 RESID 50 (I): CB 39.580 39.580 38.892 0.688 RESID 50 (I): H 8.805 8.805 9.031 -0.226 RESID 51 (E): N 123.510 123.510 128.263 -4.753 RESID 51 (E): HA 3.604 3.604 3.899 -0.295 RESID 51 (E): C 175.570 175.570 175.060 0.510 RESID 51 (E): CA 58.490 58.490 57.602 0.888 RESID 51 (E): CB 26.490 26.490 28.053 -1.563 RESID 51 (E): H 8.829 8.829 9.081 -0.252 RESID 52 (E): N 117.480 117.480 110.058 7.422 RESID 52 (E): HA 4.121 4.121 3.796 0.325 RESID 52 (E): C 176.020 176.020 175.092 0.928 RESID 52 (E): CA 56.590 56.590 57.642 -1.052 RESID 52 (E): CB 29.040 29.040 28.082 0.958 RESID 52 (E): H 7.161 7.161 8.529 -1.368 RESID 53 (Y): N 122.990 122.990 119.323 3.667 RESID 53 (Y): HA 4.764 4.764 4.564 0.200 RESID 53 (Y): C 175.260 175.260 175.133 0.127 RESID 53 (Y): CA 56.180 56.180 55.924 0.256 RESID 53 (Y): CB 39.050 39.050 38.415 0.635 RESID 53 (Y): H 8.352 8.352 7.691 0.661 RESID 54 (K): N 122.720 122.720 125.964 -3.244 RESID 54 (K): HA 4.765 4.765 4.690 0.075 RESID 54 (K): C 176.810 176.810 175.404 1.406 RESID 54 (K): CA 55.770 55.770 56.022 -0.252 RESID 54 (K): CB 32.990 32.990 32.955 0.036 RESID 54 (K): H 8.328 8.328 8.727 -0.399 RESID 55 (V): N 125.310 125.310 126.015 -0.705 RESID 55 (V): HA 4.551 4.551 4.500 0.051 RESID 55 (V): C 173.980 173.980 173.971 0.009 RESID 55 (V): CA 60.950 60.950 60.708 0.242 RESID 55 (V): CB 35.710 35.710 33.984 1.726 RESID 55 (V): H 8.924 8.924 8.855 0.069 RESID 56 (F): N 127.450 127.450 129.127 -1.677 RESID 56 (F): HA 4.918 4.918 5.098 -0.180 RESID 56 (F): C 174.240 174.240 173.727 0.513 RESID 56 (F): CA 57.310 57.310 55.251 2.059 RESID 56 (F): CB 41.680 41.680 41.319 0.361 RESID 56 (F): H 9.064 9.064 9.493 -0.429 RESID 57 (V): N 130.280 130.280 129.049 1.231 RESID 57 (V): HA 4.068 4.068 3.996 0.072 RESID 57 (V): C 175.310 175.310 174.382 0.928 RESID 57 (V): CA 61.770 61.770 61.240 0.530 RESID 57 (V): CB 31.720 31.720 32.231 -0.511 RESID 57 (V): H 7.908 7.908 8.615 -0.707 RESID 58 (N): N 124.480 124.480 125.230 -0.750 RESID 58 (N): HA 4.597 4.597 4.377 0.220 RESID 58 (N): C 177.610 177.610 176.613 0.997 RESID 58 (N): CA 51.560 51.560 51.974 -0.414 RESID 58 (N): CB 38.890 38.890 40.647 -1.757 RESID 58 (N): H 7.886 7.886 7.973 -0.087 RESID 59 (E): N 115.500 115.500 120.950 -5.450 RESID 59 (E): HA 3.945 3.945 3.986 -0.041 RESID 59 (E): C 175.740 175.740 176.243 -0.503 RESID 59 (E): CA 58.570 58.570 59.044 -0.474 RESID 59 (E): CB 28.850 28.850 29.287 -0.437 RESID 59 (E): H 8.585 8.585 8.577 0.008 RESID 60 (A): N 123.070 123.070 119.591 3.479 RESID 60 (A): HA 4.708 4.708 4.423 0.285 RESID 60 (A): C 175.810 175.810 176.638 -0.828 RESID 60 (A): CA 50.560 50.560 51.481 -0.921 RESID 60 (A): CB 18.390 18.390 18.754 -0.364 RESID 60 (A): H 7.730 7.730 7.810 -0.080 RESID 61 (C): N 107.570 107.570 114.952 -7.382 RESID 61 (C): HA 3.784 3.784 3.904 -0.120 RESID 61 (C): C 172.820 172.820 173.133 -0.313 RESID 61 (C): CA 54.720 54.720 59.201 -4.481 RESID 61 (C): CB 31.330 31.330 23.622 7.708 RESID 61 (C): H 7.729 7.729 7.453 0.276 RESID 62 (H): N 115.360 115.360 119.745 -4.385 RESID 62 (H): HA 5.011 5.011 4.751 0.260 RESID 62 (H): C 172.730 172.730 172.633 0.097 RESID 62 (H): CA 52.560 52.560 53.392 -0.832 RESID 62 (H): CB 29.740 29.740 32.593 -2.853 RESID 62 (H): H 7.800 7.800 7.535 0.265 RESID 63 (P): HA 5.142 5.142 4.528 0.614 RESID 63 (P): C 175.740 175.740 174.722 1.018 RESID 63 (P): CA 61.440 61.440 62.230 -0.790 RESID 63 (P): CB 32.460 32.460 32.489 -0.029 RESID 64 (Y): N 118.700 118.700 121.557 -2.857 RESID 64 (Y): HA 4.476 4.476 4.893 -0.417 RESID 64 (Y): C 174.610 174.610 173.433 1.177 RESID 64 (Y): CA 56.690 56.690 55.483 1.207 RESID 64 (Y): CB 41.930 41.930 40.853 1.077 RESID 64 (Y): H 8.805 8.805 8.912 -0.107 RESID 65 (P): HA 4.481 4.481 4.733 -0.252 RESID 65 (P): C 173.360 173.360 175.284 -1.924 RESID 65 (P): CA 62.750 62.750 62.829 -0.079 RESID 65 (P): CB 34.420 34.420 33.006 1.414 RESID 66 (V): N 113.010 113.010 118.454 -5.444 RESID 66 (V): HA 3.847 3.847 3.767 0.080 RESID 66 (V): C 175.210 175.210 176.461 -1.251 RESID 66 (V): CA 63.900 63.900 64.141 -0.241 RESID 66 (V): CB 32.870 32.870 32.068 0.802 RESID 66 (V): H 7.680 7.680 8.210 -0.530 RESID 67 (I): N 116.180 116.180 118.850 -2.670 RESID 67 (I): HA 4.832 4.832 4.779 0.053 RESID 67 (I): C 176.980 176.980 176.120 0.860 RESID 67 (I): CA 58.900 58.900 60.132 -1.232 RESID 67 (I): CB 39.170 39.170 38.030 1.140 RESID 67 (I): H 7.227 7.227 7.560 -0.333 RESID 68 (L): N 126.140 126.140 128.967 -2.827 RESID 68 (L): HA 4.341 4.341 4.486 -0.145 RESID 68 (L): C 178.170 178.170 176.951 1.219 RESID 68 (L): CA 53.050 53.050 52.873 0.177 RESID 68 (L): CB 40.450 40.450 41.614 -1.164 RESID 68 (L): H 8.492 8.492 8.531 -0.039 RESID 69 (P): HA 4.237 4.237 4.109 0.128 RESID 69 (P): C 176.490 176.490 176.883 -0.393 RESID 69 (P): CA 65.130 65.130 65.129 0.001 RESID 69 (P): CB 31.700 31.700 31.537 0.163 RESID 70 (D): N 113.540 113.540 116.818 -3.278 RESID 70 (D): HA 4.538 4.538 4.401 0.137 RESID 70 (D): C 176.690 176.690 176.627 0.063 RESID 70 (D): CA 53.100 53.100 54.256 -1.156 RESID 70 (D): CB 39.400 39.400 40.639 -1.239 RESID 70 (D): H 7.138 7.138 7.872 -0.734 RESID 71 (K): N 111.520 111.520 119.017 -7.497 RESID 71 (K): HA 3.641 3.641 3.923 -0.282 RESID 71 (K): C 176.130 176.130 174.299 1.831 RESID 71 (K): CA 58.540 58.540 56.926 1.614 RESID 71 (K): CB 26.530 26.530 30.444 -3.914 RESID 71 (K): H 8.417 8.417 7.878 0.539 RESID 72 (S): N 117.210 117.210 114.089 3.121 RESID 72 (S): HA 4.725 4.725 5.137 -0.412 RESID 72 (S): C 172.220 172.220 173.506 -1.286 RESID 72 (S): CA 59.360 59.360 57.057 2.303 RESID 72 (S): CB 63.970 63.970 65.877 -1.907 RESID 72 (S): H 8.224 8.224 7.549 0.675 RESID 73 (V): N 119.690 119.690 125.794 -6.104 RESID 73 (V): HA 4.897 4.897 4.291 0.606 RESID 73 (V): C 176.110 176.110 174.265 1.845 RESID 73 (V): CA 61.030 61.030 61.761 -0.732 RESID 73 (V): CB 35.230 35.230 31.897 3.333 RESID 73 (V): H 8.652 8.652 9.162 -0.510 RESID 74 (L): N 125.700 125.700 130.797 -5.097 RESID 74 (L): HA 5.653 5.653 5.234 0.419 RESID 74 (L): C 176.930 176.930 176.412 0.518 RESID 74 (L): CA 52.900 52.900 53.827 -0.927 RESID 74 (L): CB 45.120 45.120 43.301 1.819 RESID 74 (L): H 9.384 9.384 8.883 0.501 RESID 75 (S): N 113.950 113.950 121.342 -7.392 RESID 75 (S): HA 4.643 4.643 4.788 -0.145 RESID 75 (S): C 173.860 173.860 173.721 0.139 RESID 75 (S): CA 56.870 56.870 56.816 0.055 RESID 75 (S): CB 65.770 65.770 65.290 0.479 RESID 75 (S): H 8.779 8.779 9.185 -0.406 RESID 76 (G): N 112.190 112.190 111.479 0.711 RESID 76 (G): C 172.910 172.910 172.857 0.053 RESID 76 (G): CA 45.230 45.230 44.015 1.215 RESID 76 (G): H 8.964 8.964 8.523 0.441 RESID 77 (D): N 117.990 117.990 122.400 -4.410 RESID 77 (D): HA 4.657 4.657 4.965 -0.308 RESID 77 (D): C 175.280 175.280 174.660 0.620 RESID 77 (D): CA 52.130 52.130 52.746 -0.616 RESID 77 (D): CB 44.440 44.440 45.904 -1.464 RESID 77 (D): H 8.510 8.510 9.021 -0.511 RESID 78 (F): N 121.600 121.600 118.766 2.834 RESID 78 (F): HA 5.148 5.148 4.639 0.509 RESID 78 (F): C 178.580 178.580 177.856 0.724 RESID 78 (F): CA 58.360 58.360 58.905 -0.545 RESID 78 (F): CB 40.100 40.100 39.659 0.441 RESID 78 (F): H 9.561 9.561 9.039 0.522 RESID 79 (T): N 121.410 121.410 120.631 0.779 RESID 79 (T): HA 3.844 3.844 4.088 -0.244 RESID 79 (T): C 176.650 176.650 176.556 0.094 RESID 79 (T): CA 65.310 65.310 66.260 -0.951 RESID 79 (T): CB 68.770 68.770 68.449 0.321 RESID 79 (T): H 9.131 9.131 9.159 -0.028 RESID 80 (S): N 114.950 114.950 117.607 -2.657 RESID 80 (S): HA 4.296 4.296 4.289 0.007 RESID 80 (S): C 175.280 175.280 175.258 0.022 RESID 80 (S): CA 59.640 59.640 60.872 -1.232 RESID 80 (S): CB 63.090 63.090 62.919 0.171 RESID 80 (S): H 8.374 8.374 8.404 -0.030 RESID 81 (A): N 124.730 124.730 122.160 2.570 RESID 81 (A): HA 4.212 4.212 4.468 -0.256 RESID 81 (A): C 178.240 178.240 176.804 1.436 RESID 81 (A): CA 53.230 53.230 52.720 0.510 RESID 81 (A): CB 18.700 18.700 19.353 -0.653 RESID 81 (A): H 7.915 7.915 7.838 0.077 RESID 82 (Y): N 118.210 118.210 117.989 0.221 RESID 82 (Y): HA 4.391 4.391 4.558 -0.167 RESID 82 (Y): C 175.840 175.840 175.143 0.697 RESID 82 (Y): CA 58.410 58.410 58.848 -0.438 RESID 82 (Y): CB 38.880 38.880 41.126 -2.246 RESID 82 (Y): H 7.761 7.761 7.866 -0.105 RESID 83 (A): N 124.170 124.170 123.258 0.912 RESID 83 (A): HA 4.229 4.229 4.482 -0.253 RESID 83 (A): C 177.310 177.310 176.890 0.420 RESID 83 (A): CA 52.310 52.310 50.440 1.870 RESID 83 (A): CB 19.650 19.650 18.157 1.493 RESID 83 (A): H 7.758 7.758 8.017 -0.259 RESID 84 (D): N 119.930 119.930 123.200 -3.270 RESID 84 (D): HA 4.580 4.580 4.428 0.152 RESID 84 (D): C 176.440 176.440 175.380 1.060 RESID 84 (D): CA 54.280 54.280 54.877 -0.597 RESID 84 (D): CB 41.360 41.360 40.844 0.516 RESID 84 (D): H 8.095 8.095 8.039 0.056 RESID 85 (D): N 120.680 120.680 120.653 0.027 RESID 85 (D): HA 4.599 4.599 4.627 -0.028 RESID 85 (D): C 176.470 176.470 175.398 1.072 RESID 85 (D): CA 54.280 54.280 55.840 -1.560 RESID 85 (D): CB 41.340 41.340 41.125 0.215 RESID 85 (D): H 8.211 8.211 7.689 0.522 RESID 86 (D): N 120.940 120.940 123.117 -2.177 RESID 86 (D): HA 4.602 4.602 4.779 -0.177 RESID 86 (D): C 176.960 176.960 175.514 1.446 RESID 86 (D): CA 54.540 54.540 52.862 1.678 RESID 86 (D): CB 41.300 41.300 43.864 -2.564 RESID 86 (D): H 8.284 8.284 8.436 -0.152 RESID 87 (E): N 121.200 121.200 120.194 1.006 RESID 87 (E): HA 4.329 4.329 4.660 -0.331 RESID 87 (E): C 177.110 177.110 176.114 0.996 RESID 87 (E): CA 56.740 56.740 55.899 0.841 RESID 87 (E): CB 30.010 30.010 27.870 2.140 RESID 87 (E): H 8.341 8.341 8.598 -0.257 RESID 88 (S): N 117.100 117.100 119.630 -2.530 RESID 88 (S): HA 4.467 4.467 4.330 0.137 RESID 88 (S): C 174.200 174.200 173.235 0.965 RESID 88 (S): CA 58.590 58.590 59.232 -0.642 RESID 88 (S): CB 63.930 63.930 62.455 1.476 RESID 88 (S): H 8.331 8.331 8.314 0.017 N HA C CA CB H RESID 13 (E): -0.331 0.105 1.488 1.010 -0.045 -0.009 RESID 14 (N): -2.252 -0.091 1.451 1.329 -0.894 0.143 RESID 15 (L): 1.937 -0.395 -0.208 1.689 -0.447 -0.315 RESID 16 (Y): -2.226 0.046 1.912 0.610 1.375 -0.524 RESID 17 (F): -8.185 0.162 1.327 -0.773 0.462 -0.128 RESID 18 (Q): -4.652 -0.223 2.424 1.776 -2.498 -0.051 RESID 19 (G): -1.900 ----- 1.277 0.833 ----- -0.556 RESID 21 (M): -5.039 -0.510 0.860 -0.329 -2.519 -0.502 RESID 22 (A): -5.330 -0.550 0.048 -0.216 -0.707 -1.032 RESID 23 (W): -3.549 0.169 0.669 0.316 0.825 -0.468 RESID 24 (K): 2.299 0.353 -0.629 -0.862 0.482 -0.048 RESID 25 (D): -1.145 -0.174 1.709 2.326 2.165 -0.316 RESID 26 (C): -3.329 0.401 1.893 -6.039 8.243 0.350 RESID 27 (I): 0.046 0.033 1.582 0.440 -1.333 -0.123 RESID 28 (I): -0.315 0.322 0.922 -0.215 0.248 -0.038 RESID 29 (Q): -1.771 0.120 -0.931 -0.087 1.331 -0.093 RESID 30 (R): -3.585 0.510 -0.511 -1.488 2.765 -0.655 RESID 31 (Y): 0.895 -0.147 0.943 -0.625 0.223 0.275 RESID 32 (K): -0.487 -0.160 -0.337 1.725 1.028 -0.325 RESID 33 (D): -2.178 -0.045 0.135 -0.014 -0.270 0.119 RESID 34 (G): 0.179 ----- -0.292 0.563 ----- -0.016 RESID 35 (D): -1.767 0.163 1.077 -0.187 0.081 -0.128 RESID 36 (V): -1.805 0.213 1.131 1.600 -0.461 0.447 RESID 37 (N): -1.207 0.151 -0.243 -0.710 2.099 0.436 RESID 38 (N): -1.987 -0.062 -0.504 0.505 2.552 -0.242 RESID 39 (I): -3.078 0.547 -1.388 -0.665 1.561 -0.237 RESID 40 (Y): -5.111 -0.128 -0.111 -0.742 -1.198 0.060 RESID 41 (T): -1.984 0.511 -0.105 -2.192 1.348 0.255 RESID 42 (A): -2.811 -0.467 0.464 1.078 1.206 -1.093 RESID 43 (N): 0.866 0.226 -1.152 -1.363 -1.343 0.236 RESID 44 (R): -5.642 -0.353 2.874 0.365 2.629 0.046 RESID 45 (N): 0.478 0.208 0.873 0.324 -0.386 -0.756 RESID 46 (E): -1.325 -0.075 -0.196 0.246 -0.063 -0.334 RESID 47 (E): -4.935 0.099 0.112 -1.899 2.161 -0.559 RESID 48 (I): 0.015 0.050 -0.368 0.500 -0.030 0.277 RESID 49 (T): -0.616 -0.023 1.180 -0.791 -0.895 0.023 RESID 50 (I): 1.714 -0.332 -0.090 0.313 0.688 -0.226 RESID 51 (E): -4.753 -0.295 0.510 0.888 -1.563 -0.252 RESID 52 (E): 7.422 0.325 0.928 -1.052 0.958 -1.368 RESID 53 (Y): 3.667 0.200 0.127 0.256 0.635 0.661 RESID 54 (K): -3.244 0.075 1.406 -0.252 0.036 -0.399 RESID 55 (V): -0.705 0.051 0.009 0.242 1.726 0.069 RESID 56 (F): -1.677 -0.180 0.513 2.059 0.361 -0.429 RESID 57 (V): 1.231 0.072 0.928 0.530 -0.511 -0.707 RESID 58 (N): -0.750 0.220 0.997 -0.414 -1.757 -0.087 RESID 59 (E): -5.450 -0.041 -0.503 -0.474 -0.437 0.008 RESID 60 (A): 3.479 0.285 -0.828 -0.921 -0.364 -0.080 RESID 61 (C): -7.382 -0.120 -0.313 -4.481 7.708 0.276 RESID 62 (H): -4.385 0.260 0.097 -0.832 -2.853 0.265 RESID 63 (P): ----- 0.614 1.018 -0.790 -0.029 ----- RESID 64 (Y): -2.857 -0.417 1.177 1.207 1.077 -0.107 RESID 65 (P): ----- -0.252 -1.924 -0.079 1.414 ----- RESID 66 (V): -5.444 0.080 -1.251 -0.241 0.802 -0.530 RESID 67 (I): -2.670 0.053 0.860 -1.232 1.140 -0.333 RESID 68 (L): -2.827 -0.145 1.219 0.177 -1.164 -0.039 RESID 69 (P): ----- 0.128 -0.393 0.001 0.163 ----- RESID 70 (D): -3.278 0.137 0.063 -1.156 -1.239 -0.734 RESID 71 (K): -7.497 -0.282 1.831 1.614 -3.914 0.539 RESID 72 (S): 3.121 -0.412 -1.286 2.303 -1.907 0.675 RESID 73 (V): -6.104 0.606 1.845 -0.732 3.333 -0.510 RESID 74 (L): -5.097 0.419 0.518 -0.927 1.819 0.501 RESID 75 (S): -7.392 -0.145 0.139 0.055 0.479 -0.406 RESID 76 (G): 0.711 ----- 0.053 1.215 ----- 0.441 RESID 77 (D): -4.410 -0.308 0.620 -0.616 -1.464 -0.511 RESID 78 (F): 2.834 0.509 0.724 -0.545 0.441 0.522 RESID 79 (T): 0.779 -0.244 0.094 -0.951 0.321 -0.028 RESID 80 (S): -2.657 0.007 0.022 -1.232 0.171 -0.030 RESID 81 (A): 2.570 -0.256 1.436 0.510 -0.653 0.077 RESID 82 (Y): 0.221 -0.167 0.697 -0.438 -2.246 -0.105 RESID 83 (A): 0.912 -0.253 0.420 1.870 1.493 -0.259 RESID 84 (D): -3.270 0.152 1.060 -0.597 0.516 0.056 RESID 85 (D): 0.027 -0.028 1.072 -1.560 0.215 0.522 RESID 86 (D): -2.177 -0.177 1.446 1.678 -2.564 -0.152 RESID 87 (E): 1.006 -0.331 0.996 0.841 2.140 -0.257 RESID 88 (S): -2.530 0.137 0.965 -0.642 1.476 0.017 DATA CS_STAT_INFO N RMS: 3.452 ppm Count: 73 Average Difference: 1.760 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 79 Average Difference: -0.026 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 76 Average Difference: -0.497 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 76 Average Difference: 0.069 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.961 ppm Count: 73 Average Difference: -0.340 +/- 1.945 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 73 Average Difference: 0.123 +/- 0.407 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 121.216 -0.866 RESID 12 (R): HA 4.270 4.270 4.551 -0.281 RESID 12 (R): C 177.000 177.000 176.091 0.909 RESID 12 (R): CA 56.540 56.540 55.782 0.758 RESID 12 (R): CB 30.550 30.550 31.573 -1.023 RESID 12 (R): H 8.158 8.158 8.346 -0.188 RESID 13 (E): N 120.740 120.740 125.580 -4.840 RESID 13 (E): HA 4.180 4.180 4.355 -0.175 RESID 13 (E): C 176.890 176.890 175.795 1.095 RESID 13 (E): CA 57.510 57.510 56.018 1.492 RESID 13 (E): CB 29.480 29.480 29.388 0.092 RESID 13 (E): H 8.623 8.623 8.748 -0.125 RESID 14 (N): N 118.460 118.460 122.046 -3.586 RESID 14 (N): HA 4.697 4.697 4.837 -0.140 RESID 14 (N): C 175.760 175.760 174.884 0.876 RESID 14 (N): CA 53.640 53.640 52.850 0.790 RESID 14 (N): CB 38.780 38.780 39.450 -0.670 RESID 14 (N): H 8.281 8.281 8.127 0.154 RESID 15 (L): N 121.630 121.630 122.343 -0.713 RESID 15 (L): HA 4.174 4.174 4.542 -0.368 RESID 15 (L): C 177.510 177.510 176.179 1.331 RESID 15 (L): CA 55.820 55.820 54.884 0.936 RESID 15 (L): CB 42.230 42.230 42.968 -0.738 RESID 15 (L): H 7.987 7.987 8.511 -0.524 RESID 16 (Y): N 118.950 118.950 122.333 -3.383 RESID 16 (Y): HA 4.445 4.445 4.673 -0.228 RESID 16 (Y): C 176.240 176.240 174.341 1.899 RESID 16 (Y): CA 58.180 58.180 57.823 0.357 RESID 16 (Y): CB 38.540 38.540 37.779 0.761 RESID 16 (Y): H 7.930 7.930 8.679 -0.749 RESID 17 (F): N 120.450 120.450 124.128 -3.678 RESID 17 (F): HA 4.500 4.500 4.696 -0.196 RESID 17 (F): C 176.000 176.000 173.456 2.544 RESID 17 (F): CA 57.820 57.820 55.356 2.463 RESID 17 (F): CB 39.290 39.290 42.185 -2.895 RESID 17 (F): H 7.905 7.905 7.719 0.186 RESID 18 (Q): N 121.060 121.060 119.744 1.316 RESID 18 (Q): HA 4.202 4.202 3.336 0.866 RESID 18 (Q): C 176.650 176.650 175.858 0.792 RESID 18 (Q): CA 56.130 56.130 56.303 -0.173 RESID 18 (Q): CB 28.920 28.920 27.406 1.514 RESID 18 (Q): H 8.108 8.108 7.102 1.006 RESID 19 (G): N 108.550 108.550 112.648 -4.098 RESID 19 (G): C 174.300 174.300 174.883 -0.583 RESID 19 (G): CA 45.480 45.480 44.745 0.735 RESID 19 (G): H 7.992 7.992 8.367 -0.375 RESID 21 (M): N 120.770 120.770 118.600 2.170 RESID 21 (M): HA 4.209 4.209 4.767 -0.558 RESID 21 (M): C 175.130 175.130 174.574 0.556 RESID 21 (M): CA 55.080 55.080 53.846 1.234 RESID 21 (M): CB 32.990 32.990 33.544 -0.554 RESID 21 (M): H 7.862 7.862 8.037 -0.175 RESID 22 (A): N 125.190 125.190 125.946 -0.756 RESID 22 (A): HA 4.295 4.295 4.365 -0.070 RESID 22 (A): C 177.160 177.160 177.014 0.146 RESID 22 (A): CA 51.430 51.430 52.438 -1.008 RESID 22 (A): CB 18.380 18.380 18.091 0.289 RESID 22 (A): H 8.020 8.020 7.856 0.164 RESID 23 (W): N 121.410 121.410 124.803 -3.393 RESID 23 (W): HA 4.700 4.700 4.708 -0.008 RESID 23 (W): C 177.300 177.300 176.928 0.372 RESID 23 (W): CA 57.330 57.330 55.880 1.450 RESID 23 (W): CB 30.760 30.760 29.634 1.126 RESID 23 (W): H 7.831 7.831 7.912 -0.081 RESID 24 (K): N 123.240 123.240 118.594 4.646 RESID 24 (K): HA 4.672 4.672 4.359 0.313 RESID 24 (K): C 177.240 177.240 178.280 -1.040 RESID 24 (K): CA 55.310 55.310 55.605 -0.295 RESID 24 (K): CB 33.570 33.570 32.978 0.592 RESID 24 (K): H 8.127 8.127 8.086 0.041 RESID 25 (D): N 119.330 119.330 120.913 -1.583 RESID 25 (D): HA 4.509 4.509 4.710 -0.201 RESID 25 (D): C 177.380 177.380 176.210 1.170 RESID 25 (D): CA 58.600 58.600 58.012 0.588 RESID 25 (D): CB 43.580 43.580 41.719 1.861 RESID 25 (D): H 8.268 8.268 8.615 -0.347 RESID 26 (C): N 113.790 113.790 115.923 -2.133 RESID 26 (C): HA 5.446 5.446 4.938 0.508 RESID 26 (C): C 175.350 175.350 173.214 2.136 RESID 26 (C): CA 52.180 52.180 58.042 -5.862 RESID 26 (C): CB 38.460 38.460 30.937 7.523 RESID 26 (C): H 8.859 8.859 8.599 0.260 RESID 27 (I): N 123.520 123.520 122.795 0.725 RESID 27 (I): HA 4.655 4.655 4.638 0.017 RESID 27 (I): C 174.910 174.910 173.313 1.597 RESID 27 (I): CA 60.080 60.080 59.644 0.436 RESID 27 (I): CB 40.130 40.130 41.772 -1.641 RESID 27 (I): H 9.092 9.092 9.244 -0.152 RESID 28 (I): N 128.950 128.950 129.049 -0.099 RESID 28 (I): HA 5.081 5.081 4.971 0.110 RESID 28 (I): C 175.610 175.610 174.637 0.973 RESID 28 (I): CA 57.920 57.920 58.024 -0.104 RESID 28 (I): CB 38.860 38.860 38.664 0.196 RESID 28 (I): H 9.102 9.102 9.018 0.084 RESID 29 (Q): N 125.250 125.250 126.340 -1.090 RESID 29 (Q): HA 4.767 4.767 4.700 0.067 RESID 29 (Q): C 173.960 173.960 175.015 -1.055 RESID 29 (Q): CA 55.150 55.150 55.143 0.007 RESID 29 (Q): CB 31.780 31.780 30.888 0.892 RESID 29 (Q): H 9.207 9.207 9.142 0.065 RESID 30 (R): N 122.860 122.860 126.432 -3.572 RESID 30 (R): HA 5.352 5.352 4.864 0.488 RESID 30 (R): C 174.370 174.370 174.982 -0.612 RESID 30 (R): CA 53.970 53.970 55.536 -1.566 RESID 30 (R): CB 34.690 34.690 31.972 2.718 RESID 30 (R): H 8.345 8.345 9.055 -0.710 RESID 31 (Y): N 129.000 129.000 127.920 1.080 RESID 31 (Y): HA 5.082 5.082 5.093 -0.011 RESID 31 (Y): C 176.100 176.100 175.257 0.843 RESID 31 (Y): CA 57.150 57.150 57.318 -0.168 RESID 31 (Y): CB 40.840 40.840 40.364 0.476 RESID 31 (Y): H 10.000 10.000 9.730 0.270 RESID 32 (K): N 123.100 123.100 122.347 0.753 RESID 32 (K): HA 4.541 4.541 4.756 -0.215 RESID 32 (K): C 175.920 175.920 176.108 -0.188 RESID 32 (K): CA 56.330 56.330 54.828 1.502 RESID 32 (K): CB 35.680 35.680 35.662 0.018 RESID 32 (K): H 8.819 8.819 9.071 -0.252 RESID 33 (D): N 125.570 125.570 126.742 -1.172 RESID 33 (D): HA 4.311 4.311 4.373 -0.062 RESID 33 (D): C 176.370 176.370 176.350 0.020 RESID 33 (D): CA 55.850 55.850 55.698 0.152 RESID 33 (D): CB 39.770 39.770 39.928 -0.158 RESID 33 (D): H 9.108 9.108 9.492 -0.384 RESID 34 (G): N 104.450 104.450 104.658 -0.208 RESID 34 (G): C 173.610 173.610 173.666 -0.056 RESID 34 (G): CA 45.660 45.660 45.147 0.513 RESID 34 (G): H 8.576 8.576 8.637 -0.061 RESID 35 (D): N 119.510 119.510 120.266 -0.756 RESID 35 (D): HA 5.075 5.075 4.972 0.103 RESID 35 (D): C 175.890 175.890 174.768 1.122 RESID 35 (D): CA 52.610 52.610 52.496 0.114 RESID 35 (D): CB 43.860 43.860 43.713 0.147 RESID 35 (D): H 7.727 7.727 7.756 -0.029 RESID 36 (V): N 122.140 122.140 122.718 -0.578 RESID 36 (V): HA 3.673 3.673 3.401 0.272 RESID 36 (V): C 175.940 175.940 174.868 1.072 RESID 36 (V): CA 63.640 63.640 63.241 0.399 RESID 36 (V): CB 31.510 31.510 31.783 -0.273 RESID 36 (V): H 8.709 8.709 8.245 0.464 RESID 37 (N): N 127.390 127.390 128.712 -1.322 RESID 37 (N): HA 4.781 4.781 4.718 0.063 RESID 37 (N): C 174.940 174.940 175.114 -0.174 RESID 37 (N): CA 53.900 53.900 53.648 0.252 RESID 37 (N): CB 41.840 41.840 40.617 1.223 RESID 37 (N): H 9.259 9.259 9.124 0.135 RESID 38 (N): N 115.230 115.230 117.532 -2.302 RESID 38 (N): HA 4.694 4.694 4.841 -0.147 RESID 38 (N): C 172.760 172.760 173.503 -0.743 RESID 38 (N): CA 52.640 52.640 51.789 0.851 RESID 38 (N): CB 43.820 43.820 41.311 2.509 RESID 38 (N): H 7.836 7.836 8.345 -0.509 RESID 39 (I): N 117.770 117.770 121.014 -3.244 RESID 39 (I): HA 4.747 4.747 4.276 0.471 RESID 39 (I): C 173.850 173.850 175.149 -1.299 RESID 39 (I): CA 59.720 59.720 59.505 0.214 RESID 39 (I): CB 40.800 40.800 38.922 1.879 RESID 39 (I): H 7.927 7.927 8.147 -0.220 RESID 40 (Y): N 122.940 122.940 125.686 -2.746 RESID 40 (Y): HA 4.828 4.828 4.747 0.081 RESID 40 (Y): C 174.790 174.790 174.381 0.409 RESID 40 (Y): CA 55.620 55.620 56.954 -1.334 RESID 40 (Y): CB 41.480 41.480 43.009 -1.529 RESID 40 (Y): H 9.170 9.170 8.556 0.614 RESID 41 (T): N 113.390 113.390 116.449 -3.059 RESID 41 (T): HA 5.329 5.329 4.804 0.525 RESID 41 (T): C 172.180 172.180 172.437 -0.257 RESID 41 (T): CA 59.080 59.080 60.954 -1.874 RESID 41 (T): CB 72.020 72.020 70.305 1.715 RESID 41 (T): H 8.675 8.675 8.342 0.333 RESID 42 (A): N 124.640 124.640 128.913 -4.273 RESID 42 (A): HA 4.477 4.477 4.901 -0.424 RESID 42 (A): C 175.610 175.610 174.920 0.690 RESID 42 (A): CA 51.360 51.360 50.560 0.800 RESID 42 (A): CB 24.130 24.130 22.950 1.180 RESID 42 (A): H 7.974 7.974 9.088 -1.114 RESID 43 (N): N 120.450 120.450 119.000 1.450 RESID 43 (N): HA 5.063 5.063 4.997 0.066 RESID 43 (N): C 173.950 173.950 175.114 -1.164 RESID 43 (N): CA 51.510 51.510 52.347 -0.837 RESID 43 (N): CB 39.340 39.340 40.741 -1.401 RESID 43 (N): H 9.139 9.139 9.091 0.048 RESID 44 (R): N 115.130 115.130 120.163 -5.033 RESID 44 (R): HA 3.639 3.639 4.029 -0.390 RESID 44 (R): C 178.050 178.050 175.418 2.632 RESID 44 (R): CA 57.180 57.180 57.113 0.067 RESID 44 (R): CB 31.960 31.960 29.000 2.960 RESID 44 (R): H 8.532 8.532 8.539 -0.007 RESID 45 (N): N 118.470 118.470 117.490 0.980 RESID 45 (N): HA 4.425 4.425 4.171 0.254 RESID 45 (N): C 174.380 174.380 173.572 0.808 RESID 45 (N): CA 54.540 54.540 54.311 0.229 RESID 45 (N): CB 36.530 36.530 36.752 -0.222 RESID 45 (N): H 7.821 7.821 8.579 -0.758 RESID 46 (E): N 118.810 118.810 119.793 -0.983 RESID 46 (E): HA 4.592 4.592 4.673 -0.081 RESID 46 (E): C 174.330 174.330 174.565 -0.235 RESID 46 (E): CA 55.310 55.310 54.823 0.487 RESID 46 (E): CB 33.380 33.380 33.321 0.060 RESID 46 (E): H 7.505 7.505 7.930 -0.425 RESID 47 (E): N 122.760 122.760 127.979 -5.219 RESID 47 (E): HA 5.284 5.284 5.046 0.238 RESID 47 (E): C 176.870 176.870 176.631 0.239 RESID 47 (E): CA 54.690 54.690 56.430 -1.740 RESID 47 (E): CB 32.040 32.040 29.693 2.347 RESID 47 (E): H 8.353 8.353 8.881 -0.528 RESID 48 (I): N 121.000 121.000 120.960 0.040 RESID 48 (I): HA 4.782 4.782 4.710 0.072 RESID 48 (I): C 174.560 174.560 175.031 -0.471 RESID 48 (I): CA 59.590 59.590 59.186 0.404 RESID 48 (I): CB 41.310 41.310 40.623 0.688 RESID 48 (I): H 9.274 9.274 8.947 0.327 RESID 49 (T): N 115.490 115.490 115.968 -0.478 RESID 49 (T): HA 4.994 4.994 5.121 -0.127 RESID 49 (T): C 174.710 174.710 173.584 1.126 RESID 49 (T): CA 61.030 61.030 61.742 -0.713 RESID 49 (T): CB 70.020 70.020 70.856 -0.836 RESID 49 (T): H 8.118 8.118 8.116 0.002 RESID 50 (I): N 128.130 128.130 126.068 2.062 RESID 50 (I): HA 3.700 3.700 4.148 -0.448 RESID 50 (I): C 175.000 175.000 175.140 -0.140 RESID 50 (I): CA 60.900 60.900 60.392 0.508 RESID 50 (I): CB 39.580 39.580 39.044 0.536 RESID 50 (I): H 8.805 8.805 9.096 -0.291 RESID 51 (E): N 123.510 123.510 128.116 -4.606 RESID 51 (E): HA 3.604 3.604 3.984 -0.380 RESID 51 (E): C 175.570 175.570 175.203 0.367 RESID 51 (E): CA 58.490 58.490 57.825 0.666 RESID 51 (E): CB 26.490 26.490 28.299 -1.809 RESID 51 (E): H 8.829 8.829 9.190 -0.361 RESID 52 (E): N 117.480 117.480 109.895 7.585 RESID 52 (E): HA 4.121 4.121 3.829 0.292 RESID 52 (E): C 176.020 176.020 175.043 0.977 RESID 52 (E): CA 56.590 56.590 57.463 -0.873 RESID 52 (E): CB 29.040 29.040 27.544 1.496 RESID 52 (E): H 7.161 7.161 8.546 -1.385 RESID 53 (Y): N 122.990 122.990 119.727 3.263 RESID 53 (Y): HA 4.764 4.764 4.515 0.249 RESID 53 (Y): C 175.260 175.260 174.902 0.358 RESID 53 (Y): CA 56.180 56.180 56.817 -0.637 RESID 53 (Y): CB 39.050 39.050 38.854 0.196 RESID 53 (Y): H 8.352 8.352 7.901 0.451 RESID 54 (K): N 122.720 122.720 125.267 -2.547 RESID 54 (K): HA 4.765 4.765 4.782 -0.017 RESID 54 (K): C 176.810 176.810 175.818 0.992 RESID 54 (K): CA 55.770 55.770 55.631 0.139 RESID 54 (K): CB 32.990 32.990 33.061 -0.071 RESID 54 (K): H 8.328 8.328 8.742 -0.414 RESID 55 (V): N 125.310 125.310 127.679 -2.369 RESID 55 (V): HA 4.551 4.551 4.627 -0.076 RESID 55 (V): C 173.980 173.980 174.315 -0.335 RESID 55 (V): CA 60.950 60.950 60.916 0.034 RESID 55 (V): CB 35.710 35.710 33.995 1.714 RESID 55 (V): H 8.924 8.924 9.053 -0.129 RESID 56 (F): N 127.450 127.450 130.276 -2.826 RESID 56 (F): HA 4.918 4.918 4.918 0.000 RESID 56 (F): C 174.240 174.240 173.898 0.342 RESID 56 (F): CA 57.310 57.310 55.586 1.724 RESID 56 (F): CB 41.680 41.680 40.349 1.331 RESID 56 (F): H 9.064 9.064 9.217 -0.153 RESID 57 (V): N 130.280 130.280 129.670 0.610 RESID 57 (V): HA 4.068 4.068 4.112 -0.044 RESID 57 (V): C 175.310 175.310 174.839 0.471 RESID 57 (V): CA 61.770 61.770 61.287 0.483 RESID 57 (V): CB 31.720 31.720 31.970 -0.250 RESID 57 (V): H 7.908 7.908 8.847 -0.939 RESID 58 (N): N 124.480 124.480 125.365 -0.885 RESID 58 (N): HA 4.597 4.597 4.555 0.042 RESID 58 (N): C 177.610 177.610 176.996 0.614 RESID 58 (N): CA 51.560 51.560 53.094 -1.534 RESID 58 (N): CB 38.890 38.890 40.763 -1.873 RESID 58 (N): H 7.886 7.886 8.425 -0.539 RESID 59 (E): N 115.500 115.500 120.870 -5.370 RESID 59 (E): HA 3.945 3.945 3.978 -0.033 RESID 59 (E): C 175.740 175.740 176.429 -0.689 RESID 59 (E): CA 58.570 58.570 58.438 0.132 RESID 59 (E): CB 28.850 28.850 29.237 -0.387 RESID 59 (E): H 8.585 8.585 8.698 -0.113 RESID 60 (A): N 123.070 123.070 119.676 3.394 RESID 60 (A): HA 4.708 4.708 4.540 0.168 RESID 60 (A): C 175.810 175.810 176.489 -0.679 RESID 60 (A): CA 50.560 50.560 51.786 -1.226 RESID 60 (A): CB 18.390 18.390 19.746 -1.356 RESID 60 (A): H 7.730 7.730 8.190 -0.460 RESID 61 (C): N 107.570 107.570 116.076 -8.506 RESID 61 (C): HA 3.784 3.784 3.950 -0.166 RESID 61 (C): C 172.820 172.820 173.145 -0.325 RESID 61 (C): CA 54.720 54.720 59.112 -4.393 RESID 61 (C): CB 31.330 31.330 23.609 7.721 RESID 61 (C): H 7.729 7.729 7.560 0.169 RESID 62 (H): N 115.360 115.360 120.096 -4.736 RESID 62 (H): HA 5.011 5.011 4.805 0.206 RESID 62 (H): C 172.730 172.730 172.585 0.145 RESID 62 (H): CA 52.560 52.560 53.668 -1.108 RESID 62 (H): CB 29.740 29.740 32.970 -3.230 RESID 62 (H): H 7.800 7.800 7.536 0.264 RESID 63 (P): HA 5.142 5.142 4.642 0.500 RESID 63 (P): C 175.740 175.740 174.778 0.962 RESID 63 (P): CA 61.440 61.440 62.333 -0.893 RESID 63 (P): CB 32.460 32.460 32.509 -0.049 RESID 64 (Y): N 118.700 118.700 121.732 -3.032 RESID 64 (Y): HA 4.476 4.476 4.854 -0.378 RESID 64 (Y): C 174.610 174.610 173.887 0.723 RESID 64 (Y): CA 56.690 56.690 55.468 1.222 RESID 64 (Y): CB 41.930 41.930 41.330 0.601 RESID 64 (Y): H 8.805 8.805 8.902 -0.097 RESID 65 (P): HA 4.481 4.481 4.718 -0.237 RESID 65 (P): C 173.360 173.360 175.108 -1.748 RESID 65 (P): CA 62.750 62.750 62.490 0.260 RESID 65 (P): CB 34.420 34.420 33.250 1.170 RESID 66 (V): N 113.010 113.010 117.428 -4.418 RESID 66 (V): HA 3.847 3.847 3.711 0.136 RESID 66 (V): C 175.210 175.210 176.571 -1.361 RESID 66 (V): CA 63.900 63.900 63.932 -0.032 RESID 66 (V): CB 32.870 32.870 31.661 1.209 RESID 66 (V): H 7.680 7.680 8.020 -0.340 RESID 67 (I): N 116.180 116.180 119.026 -2.846 RESID 67 (I): HA 4.832 4.832 4.632 0.200 RESID 67 (I): C 176.980 176.980 176.159 0.821 RESID 67 (I): CA 58.900 58.900 60.250 -1.350 RESID 67 (I): CB 39.170 39.170 37.748 1.422 RESID 67 (I): H 7.227 7.227 7.514 -0.287 RESID 68 (L): N 126.140 126.140 128.878 -2.738 RESID 68 (L): HA 4.341 4.341 4.349 -0.008 RESID 68 (L): C 178.170 178.170 176.975 1.195 RESID 68 (L): CA 53.050 53.050 53.419 -0.369 RESID 68 (L): CB 40.450 40.450 41.506 -1.056 RESID 68 (L): H 8.492 8.492 8.398 0.094 RESID 69 (P): HA 4.237 4.237 4.253 -0.016 RESID 69 (P): C 176.490 176.490 176.151 0.339 RESID 69 (P): CA 65.130 65.130 64.571 0.559 RESID 69 (P): CB 31.700 31.700 31.658 0.042 RESID 70 (D): N 113.540 113.540 117.093 -3.553 RESID 70 (D): HA 4.538 4.538 4.422 0.116 RESID 70 (D): C 176.690 176.690 176.257 0.433 RESID 70 (D): CA 53.100 53.100 53.884 -0.784 RESID 70 (D): CB 39.400 39.400 41.008 -1.608 RESID 70 (D): H 7.138 7.138 7.584 -0.446 RESID 71 (K): N 111.520 111.520 118.317 -6.797 RESID 71 (K): HA 3.641 3.641 3.907 -0.266 RESID 71 (K): C 176.130 176.130 174.405 1.725 RESID 71 (K): CA 58.540 58.540 56.885 1.655 RESID 71 (K): CB 26.530 26.530 30.535 -4.005 RESID 71 (K): H 8.417 8.417 7.839 0.578 RESID 72 (S): N 117.210 117.210 114.065 3.145 RESID 72 (S): HA 4.725 4.725 5.068 -0.343 RESID 72 (S): C 172.220 172.220 173.824 -1.604 RESID 72 (S): CA 59.360 59.360 57.136 2.224 RESID 72 (S): CB 63.970 63.970 65.274 -1.304 RESID 72 (S): H 8.224 8.224 7.503 0.721 RESID 73 (V): N 119.690 119.690 126.508 -6.818 RESID 73 (V): HA 4.897 4.897 4.004 0.893 RESID 73 (V): C 176.110 176.110 174.317 1.793 RESID 73 (V): CA 61.030 61.030 62.433 -1.403 RESID 73 (V): CB 35.230 35.230 32.338 2.892 RESID 73 (V): H 8.652 8.652 8.913 -0.261 RESID 74 (L): N 125.700 125.700 130.697 -4.997 RESID 74 (L): HA 5.653 5.653 5.315 0.338 RESID 74 (L): C 176.930 176.930 176.574 0.356 RESID 74 (L): CA 52.900 52.900 53.700 -0.800 RESID 74 (L): CB 45.120 45.120 43.455 1.665 RESID 74 (L): H 9.384 9.384 8.652 0.732 RESID 75 (S): N 113.950 113.950 120.791 -6.841 RESID 75 (S): HA 4.643 4.643 4.662 -0.019 RESID 75 (S): C 173.860 173.860 173.846 0.014 RESID 75 (S): CA 56.870 56.870 56.879 -0.009 RESID 75 (S): CB 65.770 65.770 64.774 0.996 RESID 75 (S): H 8.779 8.779 9.138 -0.359 RESID 76 (G): N 112.190 112.190 111.947 0.243 RESID 76 (G): C 172.910 172.910 172.802 0.108 RESID 76 (G): CA 45.230 45.230 44.116 1.114 RESID 76 (G): H 8.964 8.964 8.467 0.497 RESID 77 (D): N 117.990 117.990 123.996 -6.006 RESID 77 (D): HA 4.657 4.657 4.916 -0.259 RESID 77 (D): C 175.280 175.280 174.328 0.952 RESID 77 (D): CA 52.130 52.130 52.719 -0.589 RESID 77 (D): CB 44.440 44.440 45.071 -0.631 RESID 77 (D): H 8.510 8.510 9.017 -0.507 RESID 78 (F): N 121.600 121.600 117.769 3.831 RESID 78 (F): HA 5.148 5.148 4.754 0.394 RESID 78 (F): C 178.580 178.580 177.637 0.943 RESID 78 (F): CA 58.360 58.360 59.041 -0.681 RESID 78 (F): CB 40.100 40.100 39.974 0.126 RESID 78 (F): H 9.561 9.561 8.955 0.606 RESID 79 (T): N 121.410 121.410 120.956 0.454 RESID 79 (T): HA 3.844 3.844 4.112 -0.268 RESID 79 (T): C 176.650 176.650 176.455 0.195 RESID 79 (T): CA 65.310 65.310 66.365 -1.055 RESID 79 (T): CB 68.770 68.770 68.539 0.231 RESID 79 (T): H 9.131 9.131 8.589 0.542 RESID 80 (S): N 114.950 114.950 117.926 -2.976 RESID 80 (S): HA 4.296 4.296 4.166 0.130 RESID 80 (S): C 175.280 175.280 174.932 0.348 RESID 80 (S): CA 59.640 59.640 61.024 -1.384 RESID 80 (S): CB 63.090 63.090 62.901 0.189 RESID 80 (S): H 8.374 8.374 8.720 -0.346 RESID 81 (A): N 124.730 124.730 121.461 3.269 RESID 81 (A): HA 4.212 4.212 4.322 -0.110 RESID 81 (A): C 178.240 178.240 176.086 2.154 RESID 81 (A): CA 53.230 53.230 52.544 0.686 RESID 81 (A): CB 18.700 18.700 19.493 -0.793 RESID 81 (A): H 7.915 7.915 7.705 0.210 RESID 82 (Y): N 118.210 118.210 116.967 1.243 RESID 82 (Y): HA 4.391 4.391 4.455 -0.064 RESID 82 (Y): C 175.840 175.840 174.619 1.221 RESID 82 (Y): CA 58.410 58.410 57.482 0.928 RESID 82 (Y): CB 38.880 38.880 39.868 -0.988 RESID 82 (Y): H 7.761 7.761 7.535 0.226 RESID 83 (A): N 124.170 124.170 119.671 4.499 RESID 83 (A): HA 4.229 4.229 3.508 0.721 RESID 83 (A): C 177.310 177.310 178.192 -0.882 RESID 83 (A): CA 52.310 52.310 53.214 -0.904 RESID 83 (A): CB 19.650 19.650 17.681 1.969 RESID 83 (A): H 7.758 7.758 8.611 -0.853 RESID 84 (D): N 119.930 119.930 115.126 4.804 RESID 84 (D): HA 4.580 4.580 4.149 0.431 RESID 84 (D): C 176.440 176.440 175.269 1.171 RESID 84 (D): CA 54.280 54.280 56.111 -1.831 RESID 84 (D): CB 41.360 41.360 40.538 0.822 RESID 84 (D): H 8.095 8.095 8.406 -0.311 RESID 85 (D): N 120.680 120.680 123.188 -2.508 RESID 85 (D): HA 4.599 4.599 4.453 0.146 RESID 85 (D): C 176.470 176.470 175.907 0.563 RESID 85 (D): CA 54.280 54.280 54.270 0.010 RESID 85 (D): CB 41.340 41.340 40.795 0.545 RESID 85 (D): H 8.211 8.211 7.833 0.378 RESID 86 (D): N 120.940 120.940 125.436 -4.496 RESID 86 (D): HA 4.602 4.602 4.329 0.273 RESID 86 (D): C 176.960 176.960 177.236 -0.276 RESID 86 (D): CA 54.540 54.540 55.285 -0.745 RESID 86 (D): CB 41.300 41.300 42.545 -1.245 RESID 86 (D): H 8.284 8.284 8.056 0.228 RESID 87 (E): N 121.200 121.200 122.982 -1.782 RESID 87 (E): HA 4.329 4.329 4.079 0.250 RESID 87 (E): C 177.110 177.110 176.884 0.226 RESID 87 (E): CA 56.740 56.740 58.950 -2.210 RESID 87 (E): CB 30.010 30.010 29.820 0.190 RESID 87 (E): H 8.341 8.341 8.823 -0.482 RESID 88 (S): N 117.100 117.100 115.496 1.604 RESID 88 (S): HA 4.467 4.467 4.640 -0.173 RESID 88 (S): C 174.200 174.200 173.297 0.903 RESID 88 (S): CA 58.590 58.590 57.946 0.644 RESID 88 (S): CB 63.930 63.930 62.528 1.402 RESID 88 (S): H 8.331 8.331 8.906 -0.575 N HA C CA CB H RESID 13 (E): -4.840 -0.175 1.095 1.492 0.092 -0.125 RESID 14 (N): -3.586 -0.140 0.876 0.790 -0.670 0.154 RESID 15 (L): -0.713 -0.368 1.331 0.936 -0.738 -0.524 RESID 16 (Y): -3.383 -0.228 1.899 0.357 0.761 -0.749 RESID 17 (F): -3.678 -0.196 2.544 2.463 -2.895 0.186 RESID 18 (Q): 1.316 0.866 0.792 -0.173 1.514 1.006 RESID 19 (G): -4.098 ----- -0.583 0.735 ----- -0.375 RESID 21 (M): 2.170 -0.558 0.556 1.234 -0.554 -0.175 RESID 22 (A): -0.756 -0.070 0.146 -1.008 0.289 0.164 RESID 23 (W): -3.393 -0.008 0.372 1.450 1.126 -0.081 RESID 24 (K): 4.646 0.313 -1.040 -0.295 0.592 0.041 RESID 25 (D): -1.583 -0.201 1.170 0.588 1.861 -0.347 RESID 26 (C): -2.133 0.508 2.136 -5.862 7.523 0.260 RESID 27 (I): 0.725 0.017 1.597 0.436 -1.641 -0.152 RESID 28 (I): -0.099 0.110 0.973 -0.104 0.196 0.084 RESID 29 (Q): -1.090 0.067 -1.055 0.007 0.892 0.065 RESID 30 (R): -3.572 0.488 -0.612 -1.566 2.718 -0.710 RESID 31 (Y): 1.080 -0.011 0.843 -0.168 0.476 0.270 RESID 32 (K): 0.753 -0.215 -0.188 1.502 0.018 -0.252 RESID 33 (D): -1.172 -0.062 0.020 0.152 -0.158 -0.384 RESID 34 (G): -0.208 ----- -0.056 0.513 ----- -0.061 RESID 35 (D): -0.756 0.103 1.122 0.114 0.147 -0.029 RESID 36 (V): -0.578 0.272 1.072 0.399 -0.273 0.464 RESID 37 (N): -1.322 0.063 -0.174 0.252 1.223 0.135 RESID 38 (N): -2.302 -0.147 -0.743 0.851 2.509 -0.509 RESID 39 (I): -3.244 0.471 -1.299 0.214 1.879 -0.220 RESID 40 (Y): -2.746 0.081 0.409 -1.334 -1.529 0.614 RESID 41 (T): -3.059 0.525 -0.257 -1.874 1.715 0.333 RESID 42 (A): -4.273 -0.424 0.690 0.800 1.180 -1.114 RESID 43 (N): 1.450 0.066 -1.164 -0.837 -1.401 0.048 RESID 44 (R): -5.033 -0.390 2.632 0.067 2.960 -0.007 RESID 45 (N): 0.980 0.254 0.808 0.229 -0.222 -0.758 RESID 46 (E): -0.983 -0.081 -0.235 0.487 0.060 -0.425 RESID 47 (E): -5.219 0.238 0.239 -1.740 2.347 -0.528 RESID 48 (I): 0.040 0.072 -0.471 0.404 0.688 0.327 RESID 49 (T): -0.478 -0.127 1.126 -0.713 -0.836 0.002 RESID 50 (I): 2.062 -0.448 -0.140 0.508 0.536 -0.291 RESID 51 (E): -4.606 -0.380 0.367 0.666 -1.809 -0.361 RESID 52 (E): 7.585 0.292 0.977 -0.873 1.496 -1.385 RESID 53 (Y): 3.263 0.249 0.358 -0.637 0.196 0.451 RESID 54 (K): -2.547 -0.017 0.992 0.139 -0.071 -0.414 RESID 55 (V): -2.369 -0.076 -0.335 0.034 1.714 -0.129 RESID 56 (F): -2.826 0.000 0.342 1.724 1.331 -0.153 RESID 57 (V): 0.610 -0.044 0.471 0.483 -0.250 -0.939 RESID 58 (N): -0.885 0.042 0.614 -1.534 -1.873 -0.539 RESID 59 (E): -5.370 -0.033 -0.689 0.132 -0.387 -0.113 RESID 60 (A): 3.394 0.168 -0.679 -1.226 -1.356 -0.460 RESID 61 (C): -8.506 -0.166 -0.325 -4.393 7.721 0.169 RESID 62 (H): -4.736 0.206 0.145 -1.108 -3.230 0.264 RESID 63 (P): ----- 0.500 0.962 -0.893 -0.049 ----- RESID 64 (Y): -3.032 -0.378 0.723 1.222 0.601 -0.097 RESID 65 (P): ----- -0.237 -1.748 0.260 1.170 ----- RESID 66 (V): -4.418 0.136 -1.361 -0.032 1.209 -0.340 RESID 67 (I): -2.846 0.200 0.821 -1.350 1.422 -0.287 RESID 68 (L): -2.738 -0.008 1.195 -0.369 -1.056 0.094 RESID 69 (P): ----- -0.016 0.339 0.559 0.042 ----- RESID 70 (D): -3.553 0.116 0.433 -0.784 -1.608 -0.446 RESID 71 (K): -6.797 -0.266 1.725 1.655 -4.005 0.578 RESID 72 (S): 3.145 -0.343 -1.604 2.224 -1.304 0.721 RESID 73 (V): -6.818 0.893 1.793 -1.403 2.892 -0.261 RESID 74 (L): -4.997 0.338 0.356 -0.800 1.665 0.732 RESID 75 (S): -6.841 -0.019 0.014 -0.009 0.996 -0.359 RESID 76 (G): 0.243 ----- 0.108 1.114 ----- 0.497 RESID 77 (D): -6.006 -0.259 0.952 -0.589 -0.631 -0.507 RESID 78 (F): 3.831 0.394 0.943 -0.681 0.126 0.606 RESID 79 (T): 0.454 -0.268 0.195 -1.055 0.231 0.542 RESID 80 (S): -2.976 0.130 0.348 -1.384 0.189 -0.346 RESID 81 (A): 3.269 -0.110 2.154 0.686 -0.793 0.210 RESID 82 (Y): 1.243 -0.064 1.221 0.928 -0.988 0.226 RESID 83 (A): 4.499 0.721 -0.882 -0.904 1.969 -0.853 RESID 84 (D): 4.804 0.431 1.171 -1.831 0.822 -0.311 RESID 85 (D): -2.508 0.146 0.563 0.010 0.545 0.378 RESID 86 (D): -4.496 0.273 -0.276 -0.745 -1.245 0.228 RESID 87 (E): -1.782 0.250 0.226 -2.210 0.190 -0.482 RESID 88 (S): 1.604 -0.173 0.903 0.644 1.402 -0.575 DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 73 Average Difference: 1.420 +/- 3.198 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 79 Average Difference: -0.056 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 76 Average Difference: -0.406 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 76 Average Difference: 0.135 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 73 Average Difference: -0.392 +/- 1.850 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 73 Average Difference: 0.103 +/- 0.454 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 123.873 -3.523 RESID 12 (R): HA 4.270 4.270 4.452 -0.182 RESID 12 (R): C 177.000 177.000 174.996 2.004 RESID 12 (R): CA 56.540 56.540 55.404 1.137 RESID 12 (R): CB 30.550 30.550 31.537 -0.987 RESID 12 (R): H 8.158 8.158 8.261 -0.103 RESID 13 (E): N 120.740 120.740 122.895 -2.155 RESID 13 (E): HA 4.180 4.180 4.174 0.006 RESID 13 (E): C 176.890 176.890 176.031 0.859 RESID 13 (E): CA 57.510 57.510 57.136 0.374 RESID 13 (E): CB 29.480 29.480 29.004 0.476 RESID 13 (E): H 8.623 8.623 8.736 -0.113 RESID 14 (N): N 118.460 118.460 121.174 -2.714 RESID 14 (N): HA 4.697 4.697 5.126 -0.429 RESID 14 (N): C 175.760 175.760 174.862 0.898 RESID 14 (N): CA 53.640 53.640 52.350 1.290 RESID 14 (N): CB 38.780 38.780 40.453 -1.673 RESID 14 (N): H 8.281 8.281 8.350 -0.069 RESID 15 (L): N 121.630 121.630 119.603 2.027 RESID 15 (L): HA 4.174 4.174 4.749 -0.575 RESID 15 (L): C 177.510 177.510 175.830 1.680 RESID 15 (L): CA 55.820 55.820 54.799 1.021 RESID 15 (L): CB 42.230 42.230 43.033 -0.803 RESID 15 (L): H 7.987 7.987 8.535 -0.548 RESID 16 (Y): N 118.950 118.950 121.553 -2.603 RESID 16 (Y): HA 4.445 4.445 4.593 -0.148 RESID 16 (Y): C 176.240 176.240 174.864 1.376 RESID 16 (Y): CA 58.180 58.180 56.883 1.297 RESID 16 (Y): CB 38.540 38.540 37.409 1.131 RESID 16 (Y): H 7.930 7.930 8.494 -0.564 RESID 17 (F): N 120.450 120.450 123.732 -3.282 RESID 17 (F): HA 4.500 4.500 4.829 -0.329 RESID 17 (F): C 176.000 176.000 174.770 1.230 RESID 17 (F): CA 57.820 57.820 55.175 2.645 RESID 17 (F): CB 39.290 39.290 40.227 -0.937 RESID 17 (F): H 7.905 7.905 7.811 0.094 RESID 18 (Q): N 121.060 121.060 119.057 2.003 RESID 18 (Q): HA 4.202 4.202 3.986 0.216 RESID 18 (Q): C 176.650 176.650 175.365 1.285 RESID 18 (Q): CA 56.130 56.130 55.267 0.863 RESID 18 (Q): CB 28.920 28.920 27.045 1.875 RESID 18 (Q): H 8.108 8.108 8.623 -0.515 RESID 19 (G): N 108.550 108.550 111.649 -3.099 RESID 19 (G): C 174.300 174.300 173.110 1.190 RESID 19 (G): CA 45.480 45.480 45.110 0.370 RESID 19 (G): H 7.992 7.992 7.582 0.410 RESID 21 (M): N 120.770 120.770 125.797 -5.027 RESID 21 (M): HA 4.209 4.209 4.777 -0.568 RESID 21 (M): C 175.130 175.130 175.117 0.013 RESID 21 (M): CA 55.080 55.080 54.953 0.127 RESID 21 (M): CB 32.990 32.990 34.828 -1.839 RESID 21 (M): H 7.862 7.862 8.423 -0.561 RESID 22 (A): N 125.190 125.190 127.553 -2.363 RESID 22 (A): HA 4.295 4.295 4.545 -0.250 RESID 22 (A): C 177.160 177.160 177.076 0.084 RESID 22 (A): CA 51.430 51.430 51.724 -0.293 RESID 22 (A): CB 18.380 18.380 18.338 0.042 RESID 22 (A): H 8.020 8.020 8.450 -0.430 RESID 23 (W): N 121.410 121.410 124.468 -3.058 RESID 23 (W): HA 4.700 4.700 4.806 -0.106 RESID 23 (W): C 177.300 177.300 176.241 1.059 RESID 23 (W): CA 57.330 57.330 56.309 1.021 RESID 23 (W): CB 30.760 30.760 30.492 0.268 RESID 23 (W): H 7.831 7.831 8.328 -0.497 RESID 24 (K): N 123.240 123.240 120.847 2.393 RESID 24 (K): HA 4.672 4.672 4.365 0.307 RESID 24 (K): C 177.240 177.240 177.908 -0.668 RESID 24 (K): CA 55.310 55.310 56.339 -1.029 RESID 24 (K): CB 33.570 33.570 33.146 0.424 RESID 24 (K): H 8.127 8.127 8.385 -0.258 RESID 25 (D): N 119.330 119.330 120.126 -0.796 RESID 25 (D): HA 4.509 4.509 4.687 -0.178 RESID 25 (D): C 177.380 177.380 175.975 1.405 RESID 25 (D): CA 58.600 58.600 56.478 2.122 RESID 25 (D): CB 43.580 43.580 41.343 2.237 RESID 25 (D): H 8.268 8.268 8.592 -0.324 RESID 26 (C): N 113.790 113.790 117.042 -3.252 RESID 26 (C): HA 5.446 5.446 5.038 0.408 RESID 26 (C): C 175.350 175.350 173.232 2.118 RESID 26 (C): CA 52.180 52.180 58.366 -6.186 RESID 26 (C): CB 38.460 38.460 30.810 7.650 RESID 26 (C): H 8.859 8.859 8.658 0.201 RESID 27 (I): N 123.520 123.520 123.410 0.110 RESID 27 (I): HA 4.655 4.655 4.621 0.034 RESID 27 (I): C 174.910 174.910 173.315 1.595 RESID 27 (I): CA 60.080 60.080 59.599 0.481 RESID 27 (I): CB 40.130 40.130 41.571 -1.441 RESID 27 (I): H 9.092 9.092 9.210 -0.118 RESID 28 (I): N 128.950 128.950 129.436 -0.486 RESID 28 (I): HA 5.081 5.081 4.692 0.389 RESID 28 (I): C 175.610 175.610 174.703 0.907 RESID 28 (I): CA 57.920 57.920 58.147 -0.227 RESID 28 (I): CB 38.860 38.860 37.991 0.869 RESID 28 (I): H 9.102 9.102 9.079 0.023 RESID 29 (Q): N 125.250 125.250 127.006 -1.756 RESID 29 (Q): HA 4.767 4.767 4.830 -0.063 RESID 29 (Q): C 173.960 173.960 174.864 -0.904 RESID 29 (Q): CA 55.150 55.150 54.847 0.303 RESID 29 (Q): CB 31.780 31.780 31.138 0.642 RESID 29 (Q): H 9.207 9.207 9.271 -0.064 RESID 30 (R): N 122.860 122.860 125.713 -2.853 RESID 30 (R): HA 5.352 5.352 4.889 0.463 RESID 30 (R): C 174.370 174.370 175.060 -0.690 RESID 30 (R): CA 53.970 53.970 55.477 -1.507 RESID 30 (R): CB 34.690 34.690 31.779 2.911 RESID 30 (R): H 8.345 8.345 8.929 -0.584 RESID 31 (Y): N 129.000 129.000 127.505 1.495 RESID 31 (Y): HA 5.082 5.082 4.989 0.093 RESID 31 (Y): C 176.100 176.100 175.058 1.042 RESID 31 (Y): CA 57.150 57.150 57.887 -0.737 RESID 31 (Y): CB 40.840 40.840 40.889 -0.049 RESID 31 (Y): H 10.000 10.000 9.751 0.249 RESID 32 (K): N 123.100 123.100 122.531 0.569 RESID 32 (K): HA 4.541 4.541 4.767 -0.226 RESID 32 (K): C 175.920 175.920 175.979 -0.059 RESID 32 (K): CA 56.330 56.330 54.657 1.673 RESID 32 (K): CB 35.680 35.680 34.747 0.933 RESID 32 (K): H 8.819 8.819 9.173 -0.354 RESID 33 (D): N 125.570 125.570 127.460 -1.890 RESID 33 (D): HA 4.311 4.311 4.380 -0.069 RESID 33 (D): C 176.370 176.370 176.241 0.129 RESID 33 (D): CA 55.850 55.850 55.600 0.250 RESID 33 (D): CB 39.770 39.770 39.987 -0.217 RESID 33 (D): H 9.108 9.108 9.393 -0.285 RESID 34 (G): N 104.450 104.450 105.668 -1.218 RESID 34 (G): C 173.610 173.610 173.744 -0.134 RESID 34 (G): CA 45.660 45.660 45.097 0.563 RESID 34 (G): H 8.576 8.576 8.418 0.158 RESID 35 (D): N 119.510 119.510 120.439 -0.929 RESID 35 (D): HA 5.075 5.075 4.889 0.186 RESID 35 (D): C 175.890 175.890 174.853 1.037 RESID 35 (D): CA 52.610 52.610 52.634 -0.024 RESID 35 (D): CB 43.860 43.860 43.540 0.320 RESID 35 (D): H 7.727 7.727 7.715 0.012 RESID 36 (V): N 122.140 122.140 120.886 1.254 RESID 36 (V): HA 3.673 3.673 3.326 0.347 RESID 36 (V): C 175.940 175.940 174.973 0.967 RESID 36 (V): CA 63.640 63.640 62.569 1.071 RESID 36 (V): CB 31.510 31.510 32.592 -1.082 RESID 36 (V): H 8.709 8.709 8.265 0.444 RESID 37 (N): N 127.390 127.390 128.562 -1.172 RESID 37 (N): HA 4.781 4.781 4.661 0.120 RESID 37 (N): C 174.940 174.940 175.001 -0.061 RESID 37 (N): CA 53.900 53.900 54.519 -0.619 RESID 37 (N): CB 41.840 41.840 40.221 1.619 RESID 37 (N): H 9.259 9.259 8.919 0.340 RESID 38 (N): N 115.230 115.230 117.730 -2.500 RESID 38 (N): HA 4.694 4.694 4.788 -0.094 RESID 38 (N): C 172.760 172.760 173.319 -0.559 RESID 38 (N): CA 52.640 52.640 51.979 0.661 RESID 38 (N): CB 43.820 43.820 41.721 2.099 RESID 38 (N): H 7.836 7.836 8.259 -0.423 RESID 39 (I): N 117.770 117.770 121.414 -3.644 RESID 39 (I): HA 4.747 4.747 4.156 0.591 RESID 39 (I): C 173.850 173.850 175.213 -1.363 RESID 39 (I): CA 59.720 59.720 60.537 -0.817 RESID 39 (I): CB 40.800 40.800 39.407 1.393 RESID 39 (I): H 7.927 7.927 8.150 -0.223 RESID 40 (Y): N 122.940 122.940 127.341 -4.401 RESID 40 (Y): HA 4.828 4.828 4.989 -0.161 RESID 40 (Y): C 174.790 174.790 174.748 0.042 RESID 40 (Y): CA 55.620 55.620 56.041 -0.421 RESID 40 (Y): CB 41.480 41.480 42.559 -1.079 RESID 40 (Y): H 9.170 9.170 9.094 0.076 RESID 41 (T): N 113.390 113.390 114.888 -1.498 RESID 41 (T): HA 5.329 5.329 4.887 0.442 RESID 41 (T): C 172.180 172.180 172.460 -0.280 RESID 41 (T): CA 59.080 59.080 60.526 -1.446 RESID 41 (T): CB 72.020 72.020 70.892 1.128 RESID 41 (T): H 8.675 8.675 8.391 0.284 RESID 42 (A): N 124.640 124.640 127.206 -2.566 RESID 42 (A): HA 4.477 4.477 4.946 -0.469 RESID 42 (A): C 175.610 175.610 175.049 0.561 RESID 42 (A): CA 51.360 51.360 50.352 1.008 RESID 42 (A): CB 24.130 24.130 22.602 1.528 RESID 42 (A): H 7.974 7.974 9.022 -1.048 RESID 43 (N): N 120.450 120.450 119.781 0.669 RESID 43 (N): HA 5.063 5.063 4.848 0.215 RESID 43 (N): C 173.950 173.950 174.873 -0.923 RESID 43 (N): CA 51.510 51.510 53.034 -1.524 RESID 43 (N): CB 39.340 39.340 41.002 -1.662 RESID 43 (N): H 9.139 9.139 8.935 0.204 RESID 44 (R): N 115.130 115.130 119.494 -4.364 RESID 44 (R): HA 3.639 3.639 3.993 -0.354 RESID 44 (R): C 178.050 178.050 175.619 2.431 RESID 44 (R): CA 57.180 57.180 57.118 0.062 RESID 44 (R): CB 31.960 31.960 29.691 2.269 RESID 44 (R): H 8.532 8.532 8.557 -0.025 RESID 45 (N): N 118.470 118.470 116.077 2.393 RESID 45 (N): HA 4.425 4.425 4.368 0.057 RESID 45 (N): C 174.380 174.380 173.553 0.827 RESID 45 (N): CA 54.540 54.540 54.566 -0.026 RESID 45 (N): CB 36.530 36.530 36.941 -0.410 RESID 45 (N): H 7.821 7.821 8.729 -0.908 RESID 46 (E): N 118.810 118.810 119.135 -0.325 RESID 46 (E): HA 4.592 4.592 4.670 -0.078 RESID 46 (E): C 174.330 174.330 174.425 -0.095 RESID 46 (E): CA 55.310 55.310 54.629 0.681 RESID 46 (E): CB 33.380 33.380 33.778 -0.398 RESID 46 (E): H 7.505 7.505 7.857 -0.352 RESID 47 (E): N 122.760 122.760 128.761 -6.001 RESID 47 (E): HA 5.284 5.284 5.145 0.139 RESID 47 (E): C 176.870 176.870 176.375 0.495 RESID 47 (E): CA 54.690 54.690 55.191 -0.501 RESID 47 (E): CB 32.040 32.040 30.456 1.584 RESID 47 (E): H 8.353 8.353 8.882 -0.529 RESID 48 (I): N 121.000 121.000 121.584 -0.584 RESID 48 (I): HA 4.782 4.782 4.595 0.187 RESID 48 (I): C 174.560 174.560 174.223 0.337 RESID 48 (I): CA 59.590 59.590 59.173 0.417 RESID 48 (I): CB 41.310 41.310 40.554 0.756 RESID 48 (I): H 9.274 9.274 9.013 0.261 RESID 49 (T): N 115.490 115.490 115.583 -0.093 RESID 49 (T): HA 4.994 4.994 4.988 0.006 RESID 49 (T): C 174.710 174.710 173.527 1.183 RESID 49 (T): CA 61.030 61.030 61.578 -0.548 RESID 49 (T): CB 70.020 70.020 70.992 -0.972 RESID 49 (T): H 8.118 8.118 8.143 -0.025 RESID 50 (I): N 128.130 128.130 125.115 3.015 RESID 50 (I): HA 3.700 3.700 4.048 -0.348 RESID 50 (I): C 175.000 175.000 175.212 -0.212 RESID 50 (I): CA 60.900 60.900 60.549 0.351 RESID 50 (I): CB 39.580 39.580 39.333 0.247 RESID 50 (I): H 8.805 8.805 9.034 -0.229 RESID 51 (E): N 123.510 123.510 127.436 -3.926 RESID 51 (E): HA 3.604 3.604 3.798 -0.194 RESID 51 (E): C 175.570 175.570 174.855 0.715 RESID 51 (E): CA 58.490 58.490 57.404 1.086 RESID 51 (E): CB 26.490 26.490 28.347 -1.857 RESID 51 (E): H 8.829 8.829 8.992 -0.163 RESID 52 (E): N 117.480 117.480 109.759 7.721 RESID 52 (E): HA 4.121 4.121 3.832 0.289 RESID 52 (E): C 176.020 176.020 174.947 1.073 RESID 52 (E): CA 56.590 56.590 57.499 -0.909 RESID 52 (E): CB 29.040 29.040 27.584 1.456 RESID 52 (E): H 7.161 7.161 8.411 -1.250 RESID 53 (Y): N 122.990 122.990 119.976 3.014 RESID 53 (Y): HA 4.764 4.764 4.569 0.195 RESID 53 (Y): C 175.260 175.260 174.982 0.278 RESID 53 (Y): CA 56.180 56.180 55.849 0.331 RESID 53 (Y): CB 39.050 39.050 38.791 0.259 RESID 53 (Y): H 8.352 8.352 7.766 0.586 RESID 54 (K): N 122.720 122.720 124.920 -2.200 RESID 54 (K): HA 4.765 4.765 4.841 -0.076 RESID 54 (K): C 176.810 176.810 175.236 1.574 RESID 54 (K): CA 55.770 55.770 55.098 0.672 RESID 54 (K): CB 32.990 32.990 33.355 -0.365 RESID 54 (K): H 8.328 8.328 8.697 -0.369 RESID 55 (V): N 125.310 125.310 123.354 1.956 RESID 55 (V): HA 4.551 4.551 4.664 -0.113 RESID 55 (V): C 173.980 173.980 174.048 -0.068 RESID 55 (V): CA 60.950 60.950 61.030 -0.080 RESID 55 (V): CB 35.710 35.710 34.767 0.943 RESID 55 (V): H 8.924 8.924 8.907 0.017 RESID 56 (F): N 127.450 127.450 129.674 -2.224 RESID 56 (F): HA 4.918 4.918 5.043 -0.125 RESID 56 (F): C 174.240 174.240 173.928 0.312 RESID 56 (F): CA 57.310 57.310 55.421 1.889 RESID 56 (F): CB 41.680 41.680 40.608 1.072 RESID 56 (F): H 9.064 9.064 9.312 -0.248 RESID 57 (V): N 130.280 130.280 129.388 0.892 RESID 57 (V): HA 4.068 4.068 4.128 -0.060 RESID 57 (V): C 175.310 175.310 174.504 0.806 RESID 57 (V): CA 61.770 61.770 61.075 0.695 RESID 57 (V): CB 31.720 31.720 32.401 -0.681 RESID 57 (V): H 7.908 7.908 8.851 -0.943 RESID 58 (N): N 124.480 124.480 127.042 -2.562 RESID 58 (N): HA 4.597 4.597 4.159 0.438 RESID 58 (N): C 177.610 177.610 176.222 1.388 RESID 58 (N): CA 51.560 51.560 52.724 -1.164 RESID 58 (N): CB 38.890 38.890 40.307 -1.417 RESID 58 (N): H 7.886 7.886 8.083 -0.197 RESID 59 (E): N 115.500 115.500 119.599 -4.099 RESID 59 (E): HA 3.945 3.945 4.035 -0.090 RESID 59 (E): C 175.740 175.740 175.839 -0.099 RESID 59 (E): CA 58.570 58.570 58.884 -0.314 RESID 59 (E): CB 28.850 28.850 28.992 -0.142 RESID 59 (E): H 8.585 8.585 8.916 -0.331 RESID 60 (A): N 123.070 123.070 119.595 3.475 RESID 60 (A): HA 4.708 4.708 4.278 0.430 RESID 60 (A): C 175.810 175.810 176.682 -0.872 RESID 60 (A): CA 50.560 50.560 51.655 -1.095 RESID 60 (A): CB 18.390 18.390 18.638 -0.248 RESID 60 (A): H 7.730 7.730 7.715 0.015 RESID 61 (C): N 107.570 107.570 114.564 -6.994 RESID 61 (C): HA 3.784 3.784 3.915 -0.131 RESID 61 (C): C 172.820 172.820 173.107 -0.287 RESID 61 (C): CA 54.720 54.720 59.052 -4.332 RESID 61 (C): CB 31.330 31.330 23.589 7.741 RESID 61 (C): H 7.729 7.729 7.395 0.334 RESID 62 (H): N 115.360 115.360 119.682 -4.322 RESID 62 (H): HA 5.011 5.011 4.800 0.211 RESID 62 (H): C 172.730 172.730 172.790 -0.060 RESID 62 (H): CA 52.560 52.560 53.480 -0.920 RESID 62 (H): CB 29.740 29.740 32.695 -2.955 RESID 62 (H): H 7.800 7.800 7.560 0.240 RESID 63 (P): HA 5.142 5.142 4.658 0.484 RESID 63 (P): C 175.740 175.740 174.907 0.833 RESID 63 (P): CA 61.440 61.440 62.105 -0.665 RESID 63 (P): CB 32.460 32.460 32.862 -0.402 RESID 64 (Y): N 118.700 118.700 120.016 -1.316 RESID 64 (Y): HA 4.476 4.476 4.880 -0.404 RESID 64 (Y): C 174.610 174.610 173.767 0.843 RESID 64 (Y): CA 56.690 56.690 55.696 0.994 RESID 64 (Y): CB 41.930 41.930 41.738 0.192 RESID 64 (Y): H 8.805 8.805 8.576 0.229 RESID 65 (P): HA 4.481 4.481 4.858 -0.377 RESID 65 (P): C 173.360 173.360 175.473 -2.113 RESID 65 (P): CA 62.750 62.750 62.890 -0.140 RESID 65 (P): CB 34.420 34.420 33.382 1.038 RESID 66 (V): N 113.010 113.010 117.841 -4.831 RESID 66 (V): HA 3.847 3.847 3.853 -0.006 RESID 66 (V): C 175.210 175.210 176.256 -1.046 RESID 66 (V): CA 63.900 63.900 63.785 0.116 RESID 66 (V): CB 32.870 32.870 31.941 0.929 RESID 66 (V): H 7.680 7.680 8.109 -0.429 RESID 67 (I): N 116.180 116.180 119.257 -3.077 RESID 67 (I): HA 4.832 4.832 4.865 -0.033 RESID 67 (I): C 176.980 176.980 176.132 0.848 RESID 67 (I): CA 58.900 58.900 60.134 -1.234 RESID 67 (I): CB 39.170 39.170 38.189 0.981 RESID 67 (I): H 7.227 7.227 7.567 -0.340 RESID 68 (L): N 126.140 126.140 129.174 -3.034 RESID 68 (L): HA 4.341 4.341 4.392 -0.051 RESID 68 (L): C 178.170 178.170 177.248 0.922 RESID 68 (L): CA 53.050 53.050 52.829 0.221 RESID 68 (L): CB 40.450 40.450 41.397 -0.946 RESID 68 (L): H 8.492 8.492 8.540 -0.048 RESID 69 (P): HA 4.237 4.237 4.129 0.108 RESID 69 (P): C 176.490 176.490 176.491 -0.001 RESID 69 (P): CA 65.130 65.130 64.875 0.255 RESID 69 (P): CB 31.700 31.700 31.452 0.248 RESID 70 (D): N 113.540 113.540 117.229 -3.689 RESID 70 (D): HA 4.538 4.538 4.486 0.052 RESID 70 (D): C 176.690 176.690 175.750 0.940 RESID 70 (D): CA 53.100 53.100 54.367 -1.267 RESID 70 (D): CB 39.400 39.400 40.877 -1.477 RESID 70 (D): H 7.138 7.138 8.094 -0.956 RESID 71 (K): N 111.520 111.520 117.925 -6.405 RESID 71 (K): HA 3.641 3.641 3.941 -0.300 RESID 71 (K): C 176.130 176.130 174.360 1.770 RESID 71 (K): CA 58.540 58.540 56.903 1.637 RESID 71 (K): CB 26.530 26.530 30.683 -4.153 RESID 71 (K): H 8.417 8.417 7.953 0.464 RESID 72 (S): N 117.210 117.210 114.390 2.820 RESID 72 (S): HA 4.725 4.725 5.046 -0.321 RESID 72 (S): C 172.220 172.220 173.840 -1.620 RESID 72 (S): CA 59.360 59.360 57.007 2.353 RESID 72 (S): CB 63.970 63.970 65.458 -1.488 RESID 72 (S): H 8.224 8.224 7.600 0.624 RESID 73 (V): N 119.690 119.690 125.824 -6.134 RESID 73 (V): HA 4.897 4.897 4.097 0.800 RESID 73 (V): C 176.110 176.110 174.271 1.839 RESID 73 (V): CA 61.030 61.030 61.786 -0.756 RESID 73 (V): CB 35.230 35.230 31.754 3.476 RESID 73 (V): H 8.652 8.652 9.166 -0.514 RESID 74 (L): N 125.700 125.700 130.928 -5.228 RESID 74 (L): HA 5.653 5.653 5.254 0.399 RESID 74 (L): C 176.930 176.930 176.483 0.447 RESID 74 (L): CA 52.900 52.900 54.038 -1.138 RESID 74 (L): CB 45.120 45.120 42.842 2.278 RESID 74 (L): H 9.384 9.384 8.655 0.729 RESID 75 (S): N 113.950 113.950 120.644 -6.694 RESID 75 (S): HA 4.643 4.643 4.799 -0.156 RESID 75 (S): C 173.860 173.860 173.726 0.134 RESID 75 (S): CA 56.870 56.870 56.752 0.118 RESID 75 (S): CB 65.770 65.770 65.937 -0.167 RESID 75 (S): H 8.779 8.779 9.192 -0.413 RESID 76 (G): N 112.190 112.190 111.037 1.153 RESID 76 (G): C 172.910 172.910 172.857 0.053 RESID 76 (G): CA 45.230 45.230 43.990 1.240 RESID 76 (G): H 8.964 8.964 8.518 0.446 RESID 77 (D): N 117.990 117.990 122.153 -4.163 RESID 77 (D): HA 4.657 4.657 4.935 -0.278 RESID 77 (D): C 175.280 175.280 174.663 0.617 RESID 77 (D): CA 52.130 52.130 52.676 -0.546 RESID 77 (D): CB 44.440 44.440 45.854 -1.414 RESID 77 (D): H 8.510 8.510 8.895 -0.385 RESID 78 (F): N 121.600 121.600 118.688 2.912 RESID 78 (F): HA 5.148 5.148 4.659 0.489 RESID 78 (F): C 178.580 178.580 177.800 0.780 RESID 78 (F): CA 58.360 58.360 59.116 -0.756 RESID 78 (F): CB 40.100 40.100 39.322 0.777 RESID 78 (F): H 9.561 9.561 9.041 0.520 RESID 79 (T): N 121.410 121.410 120.570 0.840 RESID 79 (T): HA 3.844 3.844 4.028 -0.184 RESID 79 (T): C 176.650 176.650 176.285 0.365 RESID 79 (T): CA 65.310 65.310 65.932 -0.622 RESID 79 (T): CB 68.770 68.770 68.615 0.155 RESID 79 (T): H 9.131 9.131 8.820 0.311 RESID 80 (S): N 114.950 114.950 118.031 -3.081 RESID 80 (S): HA 4.296 4.296 4.210 0.086 RESID 80 (S): C 175.280 175.280 175.168 0.112 RESID 80 (S): CA 59.640 59.640 60.978 -1.338 RESID 80 (S): CB 63.090 63.090 63.093 -0.003 RESID 80 (S): H 8.374 8.374 8.381 -0.007 RESID 81 (A): N 124.730 124.730 120.835 3.895 RESID 81 (A): HA 4.212 4.212 4.480 -0.268 RESID 81 (A): C 178.240 178.240 176.455 1.785 RESID 81 (A): CA 53.230 53.230 51.923 1.307 RESID 81 (A): CB 18.700 18.700 19.103 -0.403 RESID 81 (A): H 7.915 7.915 7.646 0.269 RESID 82 (Y): N 118.210 118.210 118.125 0.085 RESID 82 (Y): HA 4.391 4.391 4.448 -0.057 RESID 82 (Y): C 175.840 175.840 176.572 -0.732 RESID 82 (Y): CA 58.410 58.410 59.521 -1.111 RESID 82 (Y): CB 38.880 38.880 40.361 -1.481 RESID 82 (Y): H 7.761 7.761 7.812 -0.051 RESID 83 (A): N 124.170 124.170 120.449 3.721 RESID 83 (A): HA 4.229 4.229 4.035 0.194 RESID 83 (A): C 177.310 177.310 176.542 0.768 RESID 83 (A): CA 52.310 52.310 52.694 -0.384 RESID 83 (A): CB 19.650 19.650 19.062 0.588 RESID 83 (A): H 7.758 7.758 7.803 -0.045 RESID 84 (D): N 119.930 119.930 116.614 3.316 RESID 84 (D): HA 4.580 4.580 4.901 -0.321 RESID 84 (D): C 176.440 176.440 175.288 1.152 RESID 84 (D): CA 54.280 54.280 53.964 0.316 RESID 84 (D): CB 41.360 41.360 42.003 -0.643 RESID 84 (D): H 8.095 8.095 7.796 0.299 RESID 85 (D): N 120.680 120.680 119.599 1.081 RESID 85 (D): HA 4.599 4.599 4.686 -0.087 RESID 85 (D): C 176.470 176.470 175.156 1.314 RESID 85 (D): CA 54.280 54.280 53.810 0.470 RESID 85 (D): CB 41.340 41.340 42.959 -1.619 RESID 85 (D): H 8.211 8.211 7.239 0.972 RESID 86 (D): N 120.940 120.940 123.748 -2.808 RESID 86 (D): HA 4.602 4.602 4.822 -0.220 RESID 86 (D): C 176.960 176.960 176.857 0.103 RESID 86 (D): CA 54.540 54.540 53.278 1.262 RESID 86 (D): CB 41.300 41.300 43.688 -2.388 RESID 86 (D): H 8.284 8.284 8.519 -0.235 RESID 87 (E): N 121.200 121.200 120.611 0.589 RESID 87 (E): HA 4.329 4.329 4.074 0.255 RESID 87 (E): C 177.110 177.110 176.436 0.674 RESID 87 (E): CA 56.740 56.740 58.153 -1.413 RESID 87 (E): CB 30.010 30.010 29.904 0.106 RESID 87 (E): H 8.341 8.341 8.775 -0.434 RESID 88 (S): N 117.100 117.100 118.108 -1.008 RESID 88 (S): HA 4.467 4.467 4.275 0.192 RESID 88 (S): C 174.200 174.200 173.315 0.885 RESID 88 (S): CA 58.590 58.590 60.179 -1.589 RESID 88 (S): CB 63.930 63.930 62.433 1.497 RESID 88 (S): H 8.331 8.331 8.597 -0.266 N HA C CA CB H RESID 13 (E): -2.155 0.006 0.859 0.374 0.476 -0.113 RESID 14 (N): -2.714 -0.429 0.898 1.290 -1.673 -0.069 RESID 15 (L): 2.027 -0.575 1.680 1.021 -0.803 -0.548 RESID 16 (Y): -2.603 -0.148 1.376 1.297 1.131 -0.564 RESID 17 (F): -3.282 -0.329 1.230 2.645 -0.937 0.094 RESID 18 (Q): 2.003 0.216 1.285 0.863 1.875 -0.515 RESID 19 (G): -3.099 ----- 1.190 0.370 ----- 0.410 RESID 21 (M): -5.027 -0.568 0.013 0.127 -1.839 -0.561 RESID 22 (A): -2.363 -0.250 0.084 -0.293 0.042 -0.430 RESID 23 (W): -3.058 -0.106 1.059 1.021 0.268 -0.497 RESID 24 (K): 2.393 0.307 -0.668 -1.029 0.424 -0.258 RESID 25 (D): -0.796 -0.178 1.405 2.122 2.237 -0.324 RESID 26 (C): -3.252 0.408 2.118 -6.186 7.650 0.201 RESID 27 (I): 0.110 0.034 1.595 0.481 -1.441 -0.118 RESID 28 (I): -0.486 0.389 0.907 -0.227 0.869 0.023 RESID 29 (Q): -1.756 -0.063 -0.904 0.303 0.642 -0.064 RESID 30 (R): -2.853 0.463 -0.690 -1.507 2.911 -0.584 RESID 31 (Y): 1.495 0.093 1.042 -0.737 -0.049 0.249 RESID 32 (K): 0.569 -0.226 -0.059 1.673 0.933 -0.354 RESID 33 (D): -1.890 -0.069 0.129 0.250 -0.217 -0.285 RESID 34 (G): -1.218 ----- -0.134 0.563 ----- 0.158 RESID 35 (D): -0.929 0.186 1.037 -0.024 0.320 0.012 RESID 36 (V): 1.254 0.347 0.967 1.071 -1.082 0.444 RESID 37 (N): -1.172 0.120 -0.061 -0.619 1.619 0.340 RESID 38 (N): -2.500 -0.094 -0.559 0.661 2.099 -0.423 RESID 39 (I): -3.644 0.591 -1.363 -0.817 1.393 -0.223 RESID 40 (Y): -4.401 -0.161 0.042 -0.421 -1.079 0.076 RESID 41 (T): -1.498 0.442 -0.280 -1.446 1.128 0.284 RESID 42 (A): -2.566 -0.469 0.561 1.008 1.528 -1.048 RESID 43 (N): 0.669 0.215 -0.923 -1.524 -1.662 0.204 RESID 44 (R): -4.364 -0.354 2.431 0.062 2.269 -0.025 RESID 45 (N): 2.393 0.057 0.827 -0.026 -0.410 -0.908 RESID 46 (E): -0.325 -0.078 -0.095 0.681 -0.398 -0.352 RESID 47 (E): -6.001 0.139 0.495 -0.501 1.584 -0.529 RESID 48 (I): -0.584 0.187 0.337 0.417 0.756 0.261 RESID 49 (T): -0.093 0.006 1.183 -0.548 -0.972 -0.025 RESID 50 (I): 3.015 -0.348 -0.212 0.351 0.247 -0.229 RESID 51 (E): -3.926 -0.194 0.715 1.086 -1.857 -0.163 RESID 52 (E): 7.721 0.289 1.073 -0.909 1.456 -1.250 RESID 53 (Y): 3.014 0.195 0.278 0.331 0.259 0.586 RESID 54 (K): -2.200 -0.076 1.574 0.672 -0.365 -0.369 RESID 55 (V): 1.956 -0.113 -0.068 -0.080 0.943 0.017 RESID 56 (F): -2.224 -0.125 0.312 1.889 1.072 -0.248 RESID 57 (V): 0.892 -0.060 0.806 0.695 -0.681 -0.943 RESID 58 (N): -2.562 0.438 1.388 -1.164 -1.417 -0.197 RESID 59 (E): -4.099 -0.090 -0.099 -0.314 -0.142 -0.331 RESID 60 (A): 3.475 0.430 -0.872 -1.095 -0.248 0.015 RESID 61 (C): -6.994 -0.131 -0.287 -4.332 7.741 0.334 RESID 62 (H): -4.322 0.211 -0.060 -0.920 -2.955 0.240 RESID 63 (P): ----- 0.484 0.833 -0.665 -0.402 ----- RESID 64 (Y): -1.316 -0.404 0.843 0.994 0.192 0.229 RESID 65 (P): ----- -0.377 -2.113 -0.140 1.038 ----- RESID 66 (V): -4.831 -0.006 -1.046 0.116 0.929 -0.429 RESID 67 (I): -3.077 -0.033 0.848 -1.234 0.981 -0.340 RESID 68 (L): -3.034 -0.051 0.922 0.221 -0.946 -0.048 RESID 69 (P): ----- 0.108 -0.001 0.255 0.248 ----- RESID 70 (D): -3.689 0.052 0.940 -1.267 -1.477 -0.956 RESID 71 (K): -6.405 -0.300 1.770 1.637 -4.153 0.464 RESID 72 (S): 2.820 -0.321 -1.620 2.353 -1.488 0.624 RESID 73 (V): -6.134 0.800 1.839 -0.756 3.476 -0.514 RESID 74 (L): -5.228 0.399 0.447 -1.138 2.278 0.729 RESID 75 (S): -6.694 -0.156 0.134 0.118 -0.167 -0.413 RESID 76 (G): 1.153 ----- 0.053 1.240 ----- 0.446 RESID 77 (D): -4.163 -0.278 0.617 -0.546 -1.414 -0.385 RESID 78 (F): 2.912 0.489 0.780 -0.756 0.777 0.520 RESID 79 (T): 0.840 -0.184 0.365 -0.622 0.155 0.311 RESID 80 (S): -3.081 0.086 0.112 -1.338 -0.003 -0.007 RESID 81 (A): 3.895 -0.268 1.785 1.307 -0.403 0.269 RESID 82 (Y): 0.085 -0.057 -0.732 -1.111 -1.481 -0.051 RESID 83 (A): 3.721 0.194 0.768 -0.384 0.588 -0.045 RESID 84 (D): 3.316 -0.321 1.152 0.316 -0.643 0.299 RESID 85 (D): 1.081 -0.087 1.314 0.470 -1.619 0.972 RESID 86 (D): -2.808 -0.220 0.103 1.262 -2.388 -0.235 RESID 87 (E): 0.589 0.255 0.674 -1.413 0.106 -0.434 RESID 88 (S): -1.008 0.192 0.885 -1.589 1.497 -0.266 DATA CS_STAT_INFO N RMS: 3.234 ppm Count: 73 Average Difference: 1.268 +/- 2.996 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 79 Average Difference: -0.007 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 76 Average Difference: -0.490 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 76 Average Difference: 0.039 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.872 ppm Count: 73 Average Difference: -0.251 +/- 1.868 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 73 Average Difference: 0.109 +/- 0.429 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 120.842 -0.492 RESID 12 (R): HA 4.270 4.270 4.311 -0.041 RESID 12 (R): C 177.000 177.000 177.248 -0.248 RESID 12 (R): CA 56.540 56.540 57.693 -1.153 RESID 12 (R): CB 30.550 30.550 30.274 0.276 RESID 12 (R): H 8.158 8.158 8.449 -0.291 RESID 13 (E): N 120.740 120.740 119.703 1.037 RESID 13 (E): HA 4.180 4.180 4.246 -0.066 RESID 13 (E): C 176.890 176.890 176.640 0.250 RESID 13 (E): CA 57.510 57.510 58.161 -0.651 RESID 13 (E): CB 29.480 29.480 29.755 -0.275 RESID 13 (E): H 8.623 8.623 8.263 0.360 RESID 14 (N): N 118.460 118.460 114.581 3.879 RESID 14 (N): HA 4.697 4.697 4.671 0.026 RESID 14 (N): C 175.760 175.760 173.103 2.657 RESID 14 (N): CA 53.640 53.640 53.917 -0.277 RESID 14 (N): CB 38.780 38.780 39.296 -0.516 RESID 14 (N): H 8.281 8.281 8.186 0.095 RESID 15 (L): N 121.630 121.630 116.941 4.689 RESID 15 (L): HA 4.174 4.174 4.976 -0.802 RESID 15 (L): C 177.510 177.510 175.680 1.830 RESID 15 (L): CA 55.820 55.820 54.255 1.565 RESID 15 (L): CB 42.230 42.230 43.877 -1.647 RESID 15 (L): H 7.987 7.987 7.723 0.264 RESID 16 (Y): N 118.950 118.950 123.965 -5.015 RESID 16 (Y): HA 4.445 4.445 4.856 -0.411 RESID 16 (Y): C 176.240 176.240 174.053 2.187 RESID 16 (Y): CA 58.180 58.180 57.120 1.060 RESID 16 (Y): CB 38.540 38.540 38.257 0.283 RESID 16 (Y): H 7.930 7.930 8.760 -0.830 RESID 17 (F): N 120.450 120.450 122.844 -2.394 RESID 17 (F): HA 4.500 4.500 4.820 -0.320 RESID 17 (F): C 176.000 176.000 176.167 -0.167 RESID 17 (F): CA 57.820 57.820 56.746 1.074 RESID 17 (F): CB 39.290 39.290 40.763 -1.473 RESID 17 (F): H 7.905 7.905 8.276 -0.371 RESID 18 (Q): N 121.060 121.060 126.026 -4.966 RESID 18 (Q): HA 4.202 4.202 4.145 0.057 RESID 18 (Q): C 176.650 176.650 176.760 -0.110 RESID 18 (Q): CA 56.130 56.130 55.384 0.746 RESID 18 (Q): CB 28.920 28.920 27.088 1.832 RESID 18 (Q): H 8.108 8.108 8.923 -0.815 RESID 19 (G): N 108.550 108.550 108.987 -0.437 RESID 19 (G): C 174.300 174.300 173.481 0.819 RESID 19 (G): CA 45.480 45.480 45.315 0.165 RESID 19 (G): H 7.992 7.992 8.231 -0.239 RESID 21 (M): N 120.770 120.770 123.360 -2.590 RESID 21 (M): HA 4.209 4.209 4.627 -0.418 RESID 21 (M): C 175.130 175.130 174.546 0.584 RESID 21 (M): CA 55.080 55.080 54.073 1.007 RESID 21 (M): CB 32.990 32.990 35.930 -2.940 RESID 21 (M): H 7.862 7.862 8.700 -0.838 RESID 22 (A): N 125.190 125.190 129.129 -3.939 RESID 22 (A): HA 4.295 4.295 4.569 -0.274 RESID 22 (A): C 177.160 177.160 176.778 0.382 RESID 22 (A): CA 51.430 51.430 51.884 -0.454 RESID 22 (A): CB 18.380 18.380 18.713 -0.333 RESID 22 (A): H 8.020 8.020 8.204 -0.183 RESID 23 (W): N 121.410 121.410 124.846 -3.436 RESID 23 (W): HA 4.700 4.700 4.969 -0.269 RESID 23 (W): C 177.300 177.300 176.095 1.205 RESID 23 (W): CA 57.330 57.330 56.412 0.918 RESID 23 (W): CB 30.760 30.760 31.010 -0.250 RESID 23 (W): H 7.831 7.831 8.493 -0.662 RESID 24 (K): N 123.240 123.240 119.864 3.376 RESID 24 (K): HA 4.672 4.672 4.624 0.048 RESID 24 (K): C 177.240 177.240 177.719 -0.479 RESID 24 (K): CA 55.310 55.310 54.738 0.572 RESID 24 (K): CB 33.570 33.570 33.890 -0.320 RESID 24 (K): H 8.127 8.127 8.412 -0.285 RESID 25 (D): N 119.330 119.330 120.412 -1.082 RESID 25 (D): HA 4.509 4.509 4.652 -0.143 RESID 25 (D): C 177.380 177.380 175.886 1.494 RESID 25 (D): CA 58.600 58.600 57.732 0.868 RESID 25 (D): CB 43.580 43.580 41.487 2.093 RESID 25 (D): H 8.268 8.268 8.829 -0.561 RESID 26 (C): N 113.790 113.790 116.807 -3.017 RESID 26 (C): HA 5.446 5.446 5.040 0.406 RESID 26 (C): C 175.350 175.350 173.377 1.973 RESID 26 (C): CA 52.180 52.180 58.448 -6.268 RESID 26 (C): CB 38.460 38.460 30.735 7.725 RESID 26 (C): H 8.859 8.859 8.634 0.225 RESID 27 (I): N 123.520 123.520 123.058 0.462 RESID 27 (I): HA 4.655 4.655 4.629 0.026 RESID 27 (I): C 174.910 174.910 173.323 1.587 RESID 27 (I): CA 60.080 60.080 59.611 0.470 RESID 27 (I): CB 40.130 40.130 41.584 -1.454 RESID 27 (I): H 9.092 9.092 9.177 -0.085 RESID 28 (I): N 128.950 128.950 129.422 -0.472 RESID 28 (I): HA 5.081 5.081 4.924 0.157 RESID 28 (I): C 175.610 175.610 174.807 0.803 RESID 28 (I): CA 57.920 57.920 57.943 -0.023 RESID 28 (I): CB 38.860 38.860 38.351 0.509 RESID 28 (I): H 9.102 9.102 9.063 0.039 RESID 29 (Q): N 125.250 125.250 126.786 -1.536 RESID 29 (Q): HA 4.767 4.767 4.645 0.122 RESID 29 (Q): C 173.960 173.960 174.901 -0.941 RESID 29 (Q): CA 55.150 55.150 55.211 -0.061 RESID 29 (Q): CB 31.780 31.780 30.930 0.850 RESID 29 (Q): H 9.207 9.207 9.238 -0.031 RESID 30 (R): N 122.860 122.860 125.575 -2.715 RESID 30 (R): HA 5.352 5.352 4.961 0.391 RESID 30 (R): C 174.370 174.370 174.948 -0.578 RESID 30 (R): CA 53.970 53.970 55.195 -1.225 RESID 30 (R): CB 34.690 34.690 32.286 2.404 RESID 30 (R): H 8.345 8.345 8.949 -0.604 RESID 31 (Y): N 129.000 129.000 127.829 1.171 RESID 31 (Y): HA 5.082 5.082 5.105 -0.023 RESID 31 (Y): C 176.100 176.100 175.226 0.874 RESID 31 (Y): CA 57.150 57.150 57.099 0.051 RESID 31 (Y): CB 40.840 40.840 40.221 0.619 RESID 31 (Y): H 10.000 10.000 9.701 0.299 RESID 32 (K): N 123.100 123.100 122.796 0.304 RESID 32 (K): HA 4.541 4.541 4.751 -0.210 RESID 32 (K): C 175.920 175.920 176.036 -0.116 RESID 32 (K): CA 56.330 56.330 54.676 1.654 RESID 32 (K): CB 35.680 35.680 35.732 -0.052 RESID 32 (K): H 8.819 8.819 9.084 -0.265 RESID 33 (D): N 125.570 125.570 126.655 -1.085 RESID 33 (D): HA 4.311 4.311 4.372 -0.061 RESID 33 (D): C 176.370 176.370 176.333 0.037 RESID 33 (D): CA 55.850 55.850 55.822 0.028 RESID 33 (D): CB 39.770 39.770 40.164 -0.394 RESID 33 (D): H 9.108 9.108 9.433 -0.325 RESID 34 (G): N 104.450 104.450 104.707 -0.257 RESID 34 (G): C 173.610 173.610 173.957 -0.347 RESID 34 (G): CA 45.660 45.660 45.301 0.359 RESID 34 (G): H 8.576 8.576 8.716 -0.140 RESID 35 (D): N 119.510 119.510 120.081 -0.571 RESID 35 (D): HA 5.075 5.075 4.839 0.236 RESID 35 (D): C 175.890 175.890 174.890 1.000 RESID 35 (D): CA 52.610 52.610 52.432 0.178 RESID 35 (D): CB 43.860 43.860 43.334 0.526 RESID 35 (D): H 7.727 7.727 7.847 -0.120 RESID 36 (V): N 122.140 122.140 120.717 1.423 RESID 36 (V): HA 3.673 3.673 3.097 0.576 RESID 36 (V): C 175.940 175.940 174.771 1.169 RESID 36 (V): CA 63.640 63.640 62.488 1.152 RESID 36 (V): CB 31.510 31.510 31.652 -0.142 RESID 36 (V): H 8.709 8.709 8.251 0.458 RESID 37 (N): N 127.390 127.390 128.512 -1.122 RESID 37 (N): HA 4.781 4.781 4.618 0.163 RESID 37 (N): C 174.940 174.940 174.602 0.338 RESID 37 (N): CA 53.900 53.900 54.814 -0.914 RESID 37 (N): CB 41.840 41.840 40.196 1.644 RESID 37 (N): H 9.259 9.259 8.722 0.537 RESID 38 (N): N 115.230 115.230 116.026 -0.796 RESID 38 (N): HA 4.694 4.694 4.947 -0.253 RESID 38 (N): C 172.760 172.760 173.152 -0.392 RESID 38 (N): CA 52.640 52.640 51.516 1.124 RESID 38 (N): CB 43.820 43.820 41.383 2.437 RESID 38 (N): H 7.836 7.836 8.035 -0.199 RESID 39 (I): N 117.770 117.770 120.329 -2.559 RESID 39 (I): HA 4.747 4.747 4.165 0.582 RESID 39 (I): C 173.850 173.850 174.742 -0.892 RESID 39 (I): CA 59.720 59.720 59.569 0.151 RESID 39 (I): CB 40.800 40.800 40.778 0.022 RESID 39 (I): H 7.927 7.927 8.153 -0.226 RESID 40 (Y): N 122.940 122.940 125.569 -2.629 RESID 40 (Y): HA 4.828 4.828 4.879 -0.051 RESID 40 (Y): C 174.790 174.790 174.320 0.470 RESID 40 (Y): CA 55.620 55.620 56.357 -0.737 RESID 40 (Y): CB 41.480 41.480 42.622 -1.142 RESID 40 (Y): H 9.170 9.170 8.977 0.193 RESID 41 (T): N 113.390 113.390 115.140 -1.750 RESID 41 (T): HA 5.329 5.329 4.811 0.518 RESID 41 (T): C 172.180 172.180 172.530 -0.350 RESID 41 (T): CA 59.080 59.080 61.160 -2.080 RESID 41 (T): CB 72.020 72.020 70.573 1.447 RESID 41 (T): H 8.675 8.675 8.397 0.278 RESID 42 (A): N 124.640 124.640 128.093 -3.453 RESID 42 (A): HA 4.477 4.477 4.977 -0.500 RESID 42 (A): C 175.610 175.610 174.944 0.666 RESID 42 (A): CA 51.360 51.360 50.661 0.699 RESID 42 (A): CB 24.130 24.130 22.333 1.797 RESID 42 (A): H 7.974 7.974 8.931 -0.957 RESID 43 (N): N 120.450 120.450 117.967 2.483 RESID 43 (N): HA 5.063 5.063 4.877 0.186 RESID 43 (N): C 173.950 173.950 175.389 -1.439 RESID 43 (N): CA 51.510 51.510 53.776 -2.266 RESID 43 (N): CB 39.340 39.340 39.852 -0.512 RESID 43 (N): H 9.139 9.139 9.311 -0.172 RESID 44 (R): N 115.130 115.130 121.832 -6.702 RESID 44 (R): HA 3.639 3.639 3.908 -0.269 RESID 44 (R): C 178.050 178.050 175.683 2.367 RESID 44 (R): CA 57.180 57.180 56.637 0.543 RESID 44 (R): CB 31.960 31.960 29.623 2.337 RESID 44 (R): H 8.532 8.532 8.207 0.325 RESID 45 (N): N 118.470 118.470 118.425 0.045 RESID 45 (N): HA 4.425 4.425 4.231 0.194 RESID 45 (N): C 174.380 174.380 173.449 0.931 RESID 45 (N): CA 54.540 54.540 54.188 0.352 RESID 45 (N): CB 36.530 36.530 36.879 -0.349 RESID 45 (N): H 7.821 7.821 8.546 -0.725 RESID 46 (E): N 118.810 118.810 120.297 -1.487 RESID 46 (E): HA 4.592 4.592 4.646 -0.054 RESID 46 (E): C 174.330 174.330 174.505 -0.175 RESID 46 (E): CA 55.310 55.310 55.037 0.273 RESID 46 (E): CB 33.380 33.380 33.323 0.057 RESID 46 (E): H 7.505 7.505 7.959 -0.454 RESID 47 (E): N 122.760 122.760 128.161 -5.401 RESID 47 (E): HA 5.284 5.284 5.069 0.215 RESID 47 (E): C 176.870 176.870 176.795 0.075 RESID 47 (E): CA 54.690 54.690 56.392 -1.702 RESID 47 (E): CB 32.040 32.040 29.401 2.639 RESID 47 (E): H 8.353 8.353 8.919 -0.566 RESID 48 (I): N 121.000 121.000 120.751 0.249 RESID 48 (I): HA 4.782 4.782 4.576 0.206 RESID 48 (I): C 174.560 174.560 174.792 -0.232 RESID 48 (I): CA 59.590 59.590 59.610 -0.020 RESID 48 (I): CB 41.310 41.310 40.186 1.124 RESID 48 (I): H 9.274 9.274 8.983 0.291 RESID 49 (T): N 115.490 115.490 116.463 -0.973 RESID 49 (T): HA 4.994 4.994 4.925 0.069 RESID 49 (T): C 174.710 174.710 173.699 1.011 RESID 49 (T): CA 61.030 61.030 61.969 -0.940 RESID 49 (T): CB 70.020 70.020 70.104 -0.084 RESID 49 (T): H 8.118 8.118 8.115 0.003 RESID 50 (I): N 128.130 128.130 127.008 1.122 RESID 50 (I): HA 3.700 3.700 3.974 -0.274 RESID 50 (I): C 175.000 175.000 175.221 -0.221 RESID 50 (I): CA 60.900 60.900 60.377 0.523 RESID 50 (I): CB 39.580 39.580 38.018 1.562 RESID 50 (I): H 8.805 8.805 9.055 -0.250 RESID 51 (E): N 123.510 123.510 126.983 -3.473 RESID 51 (E): HA 3.604 3.604 3.715 -0.111 RESID 51 (E): C 175.570 175.570 174.723 0.847 RESID 51 (E): CA 58.490 58.490 57.119 1.371 RESID 51 (E): CB 26.490 26.490 27.977 -1.487 RESID 51 (E): H 8.829 8.829 8.990 -0.161 RESID 52 (E): N 117.480 117.480 109.972 7.508 RESID 52 (E): HA 4.121 4.121 3.854 0.267 RESID 52 (E): C 176.020 176.020 175.258 0.762 RESID 52 (E): CA 56.590 56.590 57.368 -0.778 RESID 52 (E): CB 29.040 29.040 27.907 1.133 RESID 52 (E): H 7.161 7.161 8.474 -1.313 RESID 53 (Y): N 122.990 122.990 119.268 3.722 RESID 53 (Y): HA 4.764 4.764 4.581 0.183 RESID 53 (Y): C 175.260 175.260 175.113 0.147 RESID 53 (Y): CA 56.180 56.180 55.246 0.934 RESID 53 (Y): CB 39.050 39.050 38.258 0.792 RESID 53 (Y): H 8.352 8.352 7.641 0.711 RESID 54 (K): N 122.720 122.720 125.762 -3.042 RESID 54 (K): HA 4.765 4.765 4.771 -0.006 RESID 54 (K): C 176.810 176.810 175.489 1.321 RESID 54 (K): CA 55.770 55.770 55.861 -0.091 RESID 54 (K): CB 32.990 32.990 33.016 -0.026 RESID 54 (K): H 8.328 8.328 8.739 -0.411 RESID 55 (V): N 125.310 125.310 126.240 -0.930 RESID 55 (V): HA 4.551 4.551 4.517 0.034 RESID 55 (V): C 173.980 173.980 174.105 -0.125 RESID 55 (V): CA 60.950 60.950 60.610 0.340 RESID 55 (V): CB 35.710 35.710 33.723 1.987 RESID 55 (V): H 8.924 8.924 8.874 0.050 RESID 56 (F): N 127.450 127.450 129.153 -1.703 RESID 56 (F): HA 4.918 4.918 4.930 -0.012 RESID 56 (F): C 174.240 174.240 173.956 0.284 RESID 56 (F): CA 57.310 57.310 55.660 1.650 RESID 56 (F): CB 41.680 41.680 40.776 0.904 RESID 56 (F): H 9.064 9.064 9.434 -0.370 RESID 57 (V): N 130.280 130.280 129.281 0.999 RESID 57 (V): HA 4.068 4.068 4.111 -0.043 RESID 57 (V): C 175.310 175.310 174.991 0.319 RESID 57 (V): CA 61.770 61.770 60.912 0.858 RESID 57 (V): CB 31.720 31.720 31.053 0.666 RESID 57 (V): H 7.908 7.908 8.837 -0.929 RESID 58 (N): N 124.480 124.480 125.579 -1.099 RESID 58 (N): HA 4.597 4.597 4.214 0.383 RESID 58 (N): C 177.610 177.610 176.447 1.163 RESID 58 (N): CA 51.560 51.560 52.279 -0.719 RESID 58 (N): CB 38.890 38.890 40.608 -1.718 RESID 58 (N): H 7.886 7.886 8.232 -0.346 RESID 59 (E): N 115.500 115.500 119.849 -4.349 RESID 59 (E): HA 3.945 3.945 4.049 -0.104 RESID 59 (E): C 175.740 175.740 175.743 -0.003 RESID 59 (E): CA 58.570 58.570 58.145 0.425 RESID 59 (E): CB 28.850 28.850 29.154 -0.304 RESID 59 (E): H 8.585 8.585 8.515 0.070 RESID 60 (A): N 123.070 123.070 119.690 3.380 RESID 60 (A): HA 4.708 4.708 4.680 0.028 RESID 60 (A): C 175.810 175.810 176.739 -0.929 RESID 60 (A): CA 50.560 50.560 51.526 -0.966 RESID 60 (A): CB 18.390 18.390 19.253 -0.863 RESID 60 (A): H 7.730 7.730 7.813 -0.083 RESID 61 (C): N 107.570 107.570 115.100 -7.530 RESID 61 (C): HA 3.784 3.784 3.914 -0.130 RESID 61 (C): C 172.820 172.820 173.165 -0.345 RESID 61 (C): CA 54.720 54.720 59.287 -4.567 RESID 61 (C): CB 31.330 31.330 23.732 7.598 RESID 61 (C): H 7.729 7.729 7.638 0.091 RESID 62 (H): N 115.360 115.360 119.795 -4.435 RESID 62 (H): HA 5.011 5.011 4.802 0.209 RESID 62 (H): C 172.730 172.730 172.750 -0.020 RESID 62 (H): CA 52.560 52.560 53.692 -1.132 RESID 62 (H): CB 29.740 29.740 32.791 -3.051 RESID 62 (H): H 7.800 7.800 7.519 0.281 RESID 63 (P): HA 5.142 5.142 4.637 0.505 RESID 63 (P): C 175.740 175.740 174.785 0.955 RESID 63 (P): CA 61.440 61.440 62.219 -0.779 RESID 63 (P): CB 32.460 32.460 32.429 0.031 RESID 64 (Y): N 118.700 118.700 121.598 -2.898 RESID 64 (Y): HA 4.476 4.476 4.916 -0.440 RESID 64 (Y): C 174.610 174.610 173.875 0.735 RESID 64 (Y): CA 56.690 56.690 55.567 1.123 RESID 64 (Y): CB 41.930 41.930 41.227 0.703 RESID 64 (Y): H 8.805 8.805 8.897 -0.092 RESID 65 (P): HA 4.481 4.481 4.875 -0.394 RESID 65 (P): C 173.360 173.360 175.667 -2.307 RESID 65 (P): CA 62.750 62.750 62.846 -0.096 RESID 65 (P): CB 34.420 34.420 33.321 1.099 RESID 66 (V): N 113.010 113.010 117.590 -4.580 RESID 66 (V): HA 3.847 3.847 3.819 0.028 RESID 66 (V): C 175.210 175.210 176.301 -1.091 RESID 66 (V): CA 63.900 63.900 63.993 -0.093 RESID 66 (V): CB 32.870 32.870 32.060 0.810 RESID 66 (V): H 7.680 7.680 8.273 -0.593 RESID 67 (I): N 116.180 116.180 119.423 -3.243 RESID 67 (I): HA 4.832 4.832 4.761 0.071 RESID 67 (I): C 176.980 176.980 176.186 0.794 RESID 67 (I): CA 58.900 58.900 60.145 -1.245 RESID 67 (I): CB 39.170 39.170 37.771 1.399 RESID 67 (I): H 7.227 7.227 7.578 -0.351 RESID 68 (L): N 126.140 126.140 128.957 -2.817 RESID 68 (L): HA 4.341 4.341 4.339 0.002 RESID 68 (L): C 178.170 178.170 176.998 1.172 RESID 68 (L): CA 53.050 53.050 53.423 -0.373 RESID 68 (L): CB 40.450 40.450 41.606 -1.156 RESID 68 (L): H 8.492 8.492 8.471 0.021 RESID 69 (P): HA 4.237 4.237 4.148 0.089 RESID 69 (P): C 176.490 176.490 176.700 -0.210 RESID 69 (P): CA 65.130 65.130 64.664 0.466 RESID 69 (P): CB 31.700 31.700 31.487 0.213 RESID 70 (D): N 113.540 113.540 117.085 -3.545 RESID 70 (D): HA 4.538 4.538 4.529 0.010 RESID 70 (D): C 176.690 176.690 175.922 0.768 RESID 70 (D): CA 53.100 53.100 53.972 -0.873 RESID 70 (D): CB 39.400 39.400 41.085 -1.685 RESID 70 (D): H 7.138 7.138 7.682 -0.544 RESID 71 (K): N 111.520 111.520 117.921 -6.401 RESID 71 (K): HA 3.641 3.641 3.924 -0.283 RESID 71 (K): C 176.130 176.130 174.229 1.901 RESID 71 (K): CA 58.540 58.540 56.865 1.675 RESID 71 (K): CB 26.530 26.530 30.221 -3.691 RESID 71 (K): H 8.417 8.417 7.926 0.491 RESID 72 (S): N 117.210 117.210 114.081 3.129 RESID 72 (S): HA 4.725 4.725 5.138 -0.413 RESID 72 (S): C 172.220 172.220 173.786 -1.566 RESID 72 (S): CA 59.360 59.360 57.089 2.271 RESID 72 (S): CB 63.970 63.970 65.523 -1.553 RESID 72 (S): H 8.224 8.224 7.537 0.687 RESID 73 (V): N 119.690 119.690 126.292 -6.602 RESID 73 (V): HA 4.897 4.897 4.051 0.846 RESID 73 (V): C 176.110 176.110 174.456 1.654 RESID 73 (V): CA 61.030 61.030 62.443 -1.413 RESID 73 (V): CB 35.230 35.230 32.392 2.837 RESID 73 (V): H 8.652 8.652 9.007 -0.355 RESID 74 (L): N 125.700 125.700 130.829 -5.129 RESID 74 (L): HA 5.653 5.653 5.336 0.317 RESID 74 (L): C 176.930 176.930 176.558 0.372 RESID 74 (L): CA 52.900 52.900 53.901 -1.002 RESID 74 (L): CB 45.120 45.120 43.051 2.069 RESID 74 (L): H 9.384 9.384 8.659 0.725 RESID 75 (S): N 113.950 113.950 119.770 -5.820 RESID 75 (S): HA 4.643 4.643 4.741 -0.098 RESID 75 (S): C 173.860 173.860 173.317 0.543 RESID 75 (S): CA 56.870 56.870 57.159 -0.289 RESID 75 (S): CB 65.770 65.770 66.317 -0.547 RESID 75 (S): H 8.779 8.779 9.143 -0.364 RESID 76 (G): N 112.190 112.190 110.738 1.452 RESID 76 (G): C 172.910 172.910 172.384 0.526 RESID 76 (G): CA 45.230 45.230 44.734 0.496 RESID 76 (G): H 8.964 8.964 8.394 0.570 RESID 77 (D): N 117.990 117.990 122.887 -4.897 RESID 77 (D): HA 4.657 4.657 5.009 -0.352 RESID 77 (D): C 175.280 175.280 174.683 0.597 RESID 77 (D): CA 52.130 52.130 52.774 -0.644 RESID 77 (D): CB 44.440 44.440 45.967 -1.527 RESID 77 (D): H 8.510 8.510 8.943 -0.433 RESID 78 (F): N 121.600 121.600 118.642 2.958 RESID 78 (F): HA 5.148 5.148 4.588 0.560 RESID 78 (F): C 178.580 178.580 177.919 0.661 RESID 78 (F): CA 58.360 58.360 59.432 -1.072 RESID 78 (F): CB 40.100 40.100 39.827 0.273 RESID 78 (F): H 9.561 9.561 9.085 0.476 RESID 79 (T): N 121.410 121.410 119.593 1.817 RESID 79 (T): HA 3.844 3.844 4.136 -0.292 RESID 79 (T): C 176.650 176.650 176.471 0.179 RESID 79 (T): CA 65.310 65.310 66.031 -0.721 RESID 79 (T): CB 68.770 68.770 68.387 0.383 RESID 79 (T): H 9.131 9.131 8.976 0.155 RESID 80 (S): N 114.950 114.950 118.546 -3.596 RESID 80 (S): HA 4.296 4.296 4.335 -0.039 RESID 80 (S): C 175.280 175.280 175.515 -0.235 RESID 80 (S): CA 59.640 59.640 60.918 -1.278 RESID 80 (S): CB 63.090 63.090 62.501 0.589 RESID 80 (S): H 8.374 8.374 8.748 -0.374 RESID 81 (A): N 124.730 124.730 121.283 3.447 RESID 81 (A): HA 4.212 4.212 4.445 -0.233 RESID 81 (A): C 178.240 178.240 176.548 1.692 RESID 81 (A): CA 53.230 53.230 52.622 0.608 RESID 81 (A): CB 18.700 18.700 19.235 -0.535 RESID 81 (A): H 7.915 7.915 7.861 0.054 RESID 82 (Y): N 118.210 118.210 117.689 0.521 RESID 82 (Y): HA 4.391 4.391 4.575 -0.184 RESID 82 (Y): C 175.840 175.840 175.099 0.741 RESID 82 (Y): CA 58.410 58.410 58.988 -0.578 RESID 82 (Y): CB 38.880 38.880 41.717 -2.837 RESID 82 (Y): H 7.761 7.761 7.808 -0.047 RESID 83 (A): N 124.170 124.170 122.273 1.897 RESID 83 (A): HA 4.229 4.229 4.530 -0.301 RESID 83 (A): C 177.310 177.310 175.325 1.985 RESID 83 (A): CA 52.310 52.310 51.604 0.706 RESID 83 (A): CB 19.650 19.650 19.764 -0.114 RESID 83 (A): H 7.758 7.758 7.874 -0.116 RESID 84 (D): N 119.930 119.930 123.592 -3.662 RESID 84 (D): HA 4.580 4.580 4.835 -0.255 RESID 84 (D): C 176.440 176.440 175.997 0.443 RESID 84 (D): CA 54.280 54.280 54.118 0.162 RESID 84 (D): CB 41.360 41.360 41.600 -0.240 RESID 84 (D): H 8.095 8.095 8.586 -0.491 RESID 85 (D): N 120.680 120.680 120.707 -0.027 RESID 85 (D): HA 4.599 4.599 4.703 -0.104 RESID 85 (D): C 176.470 176.470 176.122 0.348 RESID 85 (D): CA 54.280 54.280 55.480 -1.200 RESID 85 (D): CB 41.340 41.340 41.655 -0.315 RESID 85 (D): H 8.211 8.211 8.783 -0.572 RESID 86 (D): N 120.940 120.940 117.946 2.994 RESID 86 (D): HA 4.602 4.602 4.857 -0.255 RESID 86 (D): C 176.960 176.960 174.963 1.997 RESID 86 (D): CA 54.540 54.540 52.943 1.597 RESID 86 (D): CB 41.300 41.300 42.982 -1.682 RESID 86 (D): H 8.284 8.284 7.972 0.312 RESID 87 (E): N 121.200 121.200 119.997 1.203 RESID 87 (E): HA 4.329 4.329 4.465 -0.136 RESID 87 (E): C 177.110 177.110 177.544 -0.434 RESID 87 (E): CA 56.740 56.740 56.661 0.079 RESID 87 (E): CB 30.010 30.010 30.230 -0.220 RESID 87 (E): H 8.341 8.341 8.626 -0.285 RESID 88 (S): N 117.100 117.100 117.266 -0.166 RESID 88 (S): HA 4.467 4.467 4.515 -0.048 RESID 88 (S): C 174.200 174.200 174.586 -0.386 RESID 88 (S): CA 58.590 58.590 59.133 -0.543 RESID 88 (S): CB 63.930 63.930 63.319 0.611 RESID 88 (S): H 8.331 8.331 8.678 -0.347 N HA C CA CB H RESID 13 (E): 1.037 -0.066 0.250 -0.651 -0.275 0.360 RESID 14 (N): 3.879 0.026 2.657 -0.277 -0.516 0.095 RESID 15 (L): 4.689 -0.802 1.830 1.565 -1.647 0.264 RESID 16 (Y): -5.015 -0.411 2.187 1.060 0.283 -0.830 RESID 17 (F): -2.394 -0.320 -0.167 1.074 -1.473 -0.371 RESID 18 (Q): -4.966 0.057 -0.110 0.746 1.832 -0.815 RESID 19 (G): -0.437 ----- 0.819 0.165 ----- -0.239 RESID 21 (M): -2.590 -0.418 0.584 1.007 -2.940 -0.838 RESID 22 (A): -3.939 -0.274 0.382 -0.454 -0.333 -0.183 RESID 23 (W): -3.436 -0.269 1.205 0.918 -0.250 -0.662 RESID 24 (K): 3.376 0.048 -0.479 0.572 -0.320 -0.285 RESID 25 (D): -1.082 -0.143 1.494 0.868 2.093 -0.561 RESID 26 (C): -3.017 0.406 1.973 -6.268 7.725 0.225 RESID 27 (I): 0.462 0.026 1.587 0.470 -1.454 -0.085 RESID 28 (I): -0.472 0.157 0.803 -0.023 0.509 0.039 RESID 29 (Q): -1.536 0.122 -0.941 -0.061 0.850 -0.031 RESID 30 (R): -2.715 0.391 -0.578 -1.225 2.404 -0.604 RESID 31 (Y): 1.171 -0.023 0.874 0.051 0.619 0.299 RESID 32 (K): 0.304 -0.210 -0.116 1.654 -0.052 -0.265 RESID 33 (D): -1.085 -0.061 0.037 0.028 -0.394 -0.325 RESID 34 (G): -0.257 ----- -0.347 0.359 ----- -0.140 RESID 35 (D): -0.571 0.236 1.000 0.178 0.526 -0.120 RESID 36 (V): 1.423 0.576 1.169 1.152 -0.142 0.458 RESID 37 (N): -1.122 0.163 0.338 -0.914 1.644 0.537 RESID 38 (N): -0.796 -0.253 -0.392 1.124 2.437 -0.199 RESID 39 (I): -2.559 0.582 -0.892 0.151 0.022 -0.226 RESID 40 (Y): -2.629 -0.051 0.470 -0.737 -1.142 0.193 RESID 41 (T): -1.750 0.518 -0.350 -2.080 1.447 0.278 RESID 42 (A): -3.453 -0.500 0.666 0.699 1.797 -0.957 RESID 43 (N): 2.483 0.186 -1.439 -2.266 -0.512 -0.172 RESID 44 (R): -6.702 -0.269 2.367 0.543 2.337 0.325 RESID 45 (N): 0.045 0.194 0.931 0.352 -0.349 -0.725 RESID 46 (E): -1.487 -0.054 -0.175 0.273 0.057 -0.454 RESID 47 (E): -5.401 0.215 0.075 -1.702 2.639 -0.566 RESID 48 (I): 0.249 0.206 -0.232 -0.020 1.124 0.291 RESID 49 (T): -0.973 0.069 1.011 -0.940 -0.084 0.003 RESID 50 (I): 1.122 -0.274 -0.221 0.523 1.562 -0.250 RESID 51 (E): -3.473 -0.111 0.847 1.371 -1.487 -0.161 RESID 52 (E): 7.508 0.267 0.762 -0.778 1.133 -1.313 RESID 53 (Y): 3.722 0.183 0.147 0.934 0.792 0.711 RESID 54 (K): -3.042 -0.006 1.321 -0.091 -0.026 -0.411 RESID 55 (V): -0.930 0.034 -0.125 0.340 1.987 0.050 RESID 56 (F): -1.703 -0.012 0.284 1.650 0.904 -0.370 RESID 57 (V): 0.999 -0.043 0.319 0.858 0.666 -0.929 RESID 58 (N): -1.099 0.383 1.163 -0.719 -1.718 -0.346 RESID 59 (E): -4.349 -0.104 -0.003 0.425 -0.304 0.070 RESID 60 (A): 3.380 0.028 -0.929 -0.966 -0.863 -0.083 RESID 61 (C): -7.530 -0.130 -0.345 -4.567 7.598 0.091 RESID 62 (H): -4.435 0.209 -0.020 -1.132 -3.051 0.281 RESID 63 (P): ----- 0.505 0.955 -0.779 0.031 ----- RESID 64 (Y): -2.898 -0.440 0.735 1.123 0.703 -0.092 RESID 65 (P): ----- -0.394 -2.307 -0.096 1.099 ----- RESID 66 (V): -4.580 0.028 -1.091 -0.093 0.810 -0.593 RESID 67 (I): -3.243 0.071 0.794 -1.245 1.399 -0.351 RESID 68 (L): -2.817 0.002 1.172 -0.373 -1.156 0.021 RESID 69 (P): ----- 0.089 -0.210 0.466 0.213 ----- RESID 70 (D): -3.545 0.010 0.768 -0.873 -1.685 -0.544 RESID 71 (K): -6.401 -0.283 1.901 1.675 -3.691 0.491 RESID 72 (S): 3.129 -0.413 -1.566 2.271 -1.553 0.687 RESID 73 (V): -6.602 0.846 1.654 -1.413 2.837 -0.355 RESID 74 (L): -5.129 0.317 0.372 -1.002 2.069 0.725 RESID 75 (S): -5.820 -0.098 0.543 -0.289 -0.547 -0.364 RESID 76 (G): 1.452 ----- 0.526 0.496 ----- 0.570 RESID 77 (D): -4.897 -0.352 0.597 -0.644 -1.527 -0.433 RESID 78 (F): 2.958 0.560 0.661 -1.072 0.273 0.476 RESID 79 (T): 1.817 -0.292 0.179 -0.721 0.383 0.155 RESID 80 (S): -3.596 -0.039 -0.235 -1.278 0.589 -0.374 RESID 81 (A): 3.447 -0.233 1.692 0.608 -0.535 0.054 RESID 82 (Y): 0.521 -0.184 0.741 -0.578 -2.837 -0.047 RESID 83 (A): 1.897 -0.301 1.985 0.706 -0.114 -0.116 RESID 84 (D): -3.662 -0.255 0.443 0.162 -0.240 -0.491 RESID 85 (D): -0.027 -0.104 0.348 -1.200 -0.315 -0.572 RESID 86 (D): 2.994 -0.255 1.997 1.597 -1.682 0.312 RESID 87 (E): 1.203 -0.136 -0.434 0.079 -0.220 -0.285 RESID 88 (S): -0.166 -0.048 -0.386 -0.543 0.611 -0.347 DATA CS_STAT_INFO N RMS: 3.289 ppm Count: 73 Average Difference: 1.172 +/- 3.095 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 79 Average Difference: -0.008 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 76 Average Difference: -0.438 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 76 Average Difference: 0.118 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.870 ppm Count: 73 Average Difference: -0.286 +/- 1.861 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 73 Average Difference: 0.147 +/- 0.429 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 119.949 0.401 RESID 12 (R): HA 4.270 4.270 4.560 -0.290 RESID 12 (R): C 177.000 177.000 177.079 -0.079 RESID 12 (R): CA 56.540 56.540 55.220 1.320 RESID 12 (R): CB 30.550 30.550 31.527 -0.977 RESID 12 (R): H 8.158 8.158 8.381 -0.223 RESID 13 (E): N 120.740 120.740 121.276 -0.536 RESID 13 (E): HA 4.180 4.180 4.220 -0.040 RESID 13 (E): C 176.890 176.890 176.453 0.437 RESID 13 (E): CA 57.510 57.510 57.799 -0.289 RESID 13 (E): CB 29.480 29.480 29.158 0.322 RESID 13 (E): H 8.623 8.623 8.932 -0.309 RESID 14 (N): N 118.460 118.460 117.193 1.267 RESID 14 (N): HA 4.697 4.697 4.644 0.053 RESID 14 (N): C 175.760 175.760 175.280 0.480 RESID 14 (N): CA 53.640 53.640 54.569 -0.929 RESID 14 (N): CB 38.780 38.780 38.469 0.311 RESID 14 (N): H 8.281 8.281 8.322 -0.041 RESID 15 (L): N 121.630 121.630 119.729 1.901 RESID 15 (L): HA 4.174 4.174 4.428 -0.254 RESID 15 (L): C 177.510 177.510 176.697 0.813 RESID 15 (L): CA 55.820 55.820 53.802 2.018 RESID 15 (L): CB 42.230 42.230 42.003 0.227 RESID 15 (L): H 7.987 7.987 7.686 0.301 RESID 16 (Y): N 118.950 118.950 122.921 -3.971 RESID 16 (Y): HA 4.445 4.445 4.349 0.096 RESID 16 (Y): C 176.240 176.240 174.195 2.045 RESID 16 (Y): CA 58.180 58.180 57.773 0.407 RESID 16 (Y): CB 38.540 38.540 36.831 1.709 RESID 16 (Y): H 7.930 7.930 8.376 -0.446 RESID 17 (F): N 120.450 120.450 125.608 -5.158 RESID 17 (F): HA 4.500 4.500 4.547 -0.047 RESID 17 (F): C 176.000 176.000 175.775 0.225 RESID 17 (F): CA 57.820 57.820 56.645 1.175 RESID 17 (F): CB 39.290 39.290 40.383 -1.093 RESID 17 (F): H 7.905 7.905 7.807 0.098 RESID 18 (Q): N 121.060 121.060 122.748 -1.688 RESID 18 (Q): HA 4.202 4.202 4.017 0.185 RESID 18 (Q): C 176.650 176.650 176.451 0.199 RESID 18 (Q): CA 56.130 56.130 56.733 -0.603 RESID 18 (Q): CB 28.920 28.920 29.692 -0.772 RESID 18 (Q): H 8.108 8.108 8.782 -0.674 RESID 19 (G): N 108.550 108.550 107.644 0.906 RESID 19 (G): C 174.300 174.300 173.291 1.009 RESID 19 (G): CA 45.480 45.480 44.476 1.004 RESID 19 (G): H 7.992 7.992 7.869 0.123 RESID 21 (M): N 120.770 120.770 125.257 -4.487 RESID 21 (M): HA 4.209 4.209 4.373 -0.164 RESID 21 (M): C 175.130 175.130 174.824 0.306 RESID 21 (M): CA 55.080 55.080 54.552 0.528 RESID 21 (M): CB 32.990 32.990 33.115 -0.125 RESID 21 (M): H 7.862 7.862 8.961 -1.099 RESID 22 (A): N 125.190 125.190 130.195 -5.005 RESID 22 (A): HA 4.295 4.295 4.443 -0.148 RESID 22 (A): C 177.160 177.160 176.784 0.376 RESID 22 (A): CA 51.430 51.430 51.646 -0.216 RESID 22 (A): CB 18.380 18.380 18.566 -0.186 RESID 22 (A): H 8.020 8.020 8.394 -0.374 RESID 23 (W): N 121.410 121.410 124.715 -3.305 RESID 23 (W): HA 4.700 4.700 4.786 -0.086 RESID 23 (W): C 177.300 177.300 175.898 1.402 RESID 23 (W): CA 57.330 57.330 56.711 0.619 RESID 23 (W): CB 30.760 30.760 30.681 0.079 RESID 23 (W): H 7.831 7.831 8.233 -0.402 RESID 24 (K): N 123.240 123.240 119.312 3.928 RESID 24 (K): HA 4.672 4.672 4.414 0.258 RESID 24 (K): C 177.240 177.240 177.801 -0.561 RESID 24 (K): CA 55.310 55.310 55.451 -0.141 RESID 24 (K): CB 33.570 33.570 33.615 -0.045 RESID 24 (K): H 8.127 8.127 8.304 -0.177 RESID 25 (D): N 119.330 119.330 120.375 -1.045 RESID 25 (D): HA 4.509 4.509 4.687 -0.178 RESID 25 (D): C 177.380 177.380 176.018 1.362 RESID 25 (D): CA 58.600 58.600 57.805 0.795 RESID 25 (D): CB 43.580 43.580 41.623 1.957 RESID 25 (D): H 8.268 8.268 8.441 -0.173 RESID 26 (C): N 113.790 113.790 115.900 -2.110 RESID 26 (C): HA 5.446 5.446 5.052 0.394 RESID 26 (C): C 175.350 175.350 173.333 2.017 RESID 26 (C): CA 52.180 52.180 57.815 -5.635 RESID 26 (C): CB 38.460 38.460 30.459 8.001 RESID 26 (C): H 8.859 8.859 8.391 0.468 RESID 27 (I): N 123.520 123.520 122.757 0.763 RESID 27 (I): HA 4.655 4.655 4.596 0.059 RESID 27 (I): C 174.910 174.910 173.275 1.635 RESID 27 (I): CA 60.080 60.080 59.640 0.440 RESID 27 (I): CB 40.130 40.130 41.536 -1.407 RESID 27 (I): H 9.092 9.092 9.200 -0.108 RESID 28 (I): N 128.950 128.950 129.058 -0.108 RESID 28 (I): HA 5.081 5.081 4.712 0.369 RESID 28 (I): C 175.610 175.610 174.551 1.059 RESID 28 (I): CA 57.920 57.920 58.227 -0.307 RESID 28 (I): CB 38.860 38.860 38.536 0.324 RESID 28 (I): H 9.102 9.102 8.983 0.119 RESID 29 (Q): N 125.250 125.250 126.683 -1.433 RESID 29 (Q): HA 4.767 4.767 4.558 0.209 RESID 29 (Q): C 173.960 173.960 174.662 -0.702 RESID 29 (Q): CA 55.150 55.150 55.011 0.139 RESID 29 (Q): CB 31.780 31.780 30.928 0.852 RESID 29 (Q): H 9.207 9.207 9.209 -0.002 RESID 30 (R): N 122.860 122.860 125.540 -2.680 RESID 30 (R): HA 5.352 5.352 4.856 0.496 RESID 30 (R): C 174.370 174.370 174.771 -0.401 RESID 30 (R): CA 53.970 53.970 55.213 -1.243 RESID 30 (R): CB 34.690 34.690 32.086 2.604 RESID 30 (R): H 8.345 8.345 8.719 -0.374 RESID 31 (Y): N 129.000 129.000 127.537 1.463 RESID 31 (Y): HA 5.082 5.082 5.220 -0.138 RESID 31 (Y): C 176.100 176.100 175.483 0.617 RESID 31 (Y): CA 57.150 57.150 57.229 -0.079 RESID 31 (Y): CB 40.840 40.840 41.257 -0.416 RESID 31 (Y): H 10.000 10.000 9.673 0.327 RESID 32 (K): N 123.100 123.100 122.680 0.420 RESID 32 (K): HA 4.541 4.541 4.818 -0.277 RESID 32 (K): C 175.920 175.920 176.366 -0.446 RESID 32 (K): CA 56.330 56.330 54.458 1.872 RESID 32 (K): CB 35.680 35.680 34.382 1.298 RESID 32 (K): H 8.819 8.819 9.197 -0.378 RESID 33 (D): N 125.570 125.570 127.654 -2.084 RESID 33 (D): HA 4.311 4.311 4.311 0.000 RESID 33 (D): C 176.370 176.370 176.199 0.171 RESID 33 (D): CA 55.850 55.850 55.797 0.053 RESID 33 (D): CB 39.770 39.770 39.586 0.184 RESID 33 (D): H 9.108 9.108 9.234 -0.126 RESID 34 (G): N 104.450 104.450 103.868 0.582 RESID 34 (G): C 173.610 173.610 173.709 -0.099 RESID 34 (G): CA 45.660 45.660 45.070 0.590 RESID 34 (G): H 8.576 8.576 8.609 -0.033 RESID 35 (D): N 119.510 119.510 119.448 0.062 RESID 35 (D): HA 5.075 5.075 4.972 0.103 RESID 35 (D): C 175.890 175.890 174.886 1.004 RESID 35 (D): CA 52.610 52.610 52.476 0.134 RESID 35 (D): CB 43.860 43.860 43.480 0.380 RESID 35 (D): H 7.727 7.727 7.944 -0.217 RESID 36 (V): N 122.140 122.140 122.582 -0.442 RESID 36 (V): HA 3.673 3.673 3.667 0.006 RESID 36 (V): C 175.940 175.940 175.552 0.388 RESID 36 (V): CA 63.640 63.640 61.630 2.010 RESID 36 (V): CB 31.510 31.510 31.853 -0.343 RESID 36 (V): H 8.709 8.709 8.479 0.230 RESID 37 (N): N 127.390 127.390 126.507 0.883 RESID 37 (N): HA 4.781 4.781 4.606 0.175 RESID 37 (N): C 174.940 174.940 175.239 -0.299 RESID 37 (N): CA 53.900 53.900 54.040 -0.140 RESID 37 (N): CB 41.840 41.840 39.818 2.022 RESID 37 (N): H 9.259 9.259 8.894 0.365 RESID 38 (N): N 115.230 115.230 117.604 -2.374 RESID 38 (N): HA 4.694 4.694 4.842 -0.148 RESID 38 (N): C 172.760 172.760 172.595 0.165 RESID 38 (N): CA 52.640 52.640 52.546 0.094 RESID 38 (N): CB 43.820 43.820 42.440 1.380 RESID 38 (N): H 7.836 7.836 7.738 0.098 RESID 39 (I): N 117.770 117.770 120.472 -2.702 RESID 39 (I): HA 4.747 4.747 4.070 0.677 RESID 39 (I): C 173.850 173.850 174.894 -1.044 RESID 39 (I): CA 59.720 59.720 60.325 -0.605 RESID 39 (I): CB 40.800 40.800 39.661 1.139 RESID 39 (I): H 7.927 7.927 8.215 -0.288 RESID 40 (Y): N 122.940 122.940 126.507 -3.567 RESID 40 (Y): HA 4.828 4.828 4.918 -0.090 RESID 40 (Y): C 174.790 174.790 174.538 0.252 RESID 40 (Y): CA 55.620 55.620 55.963 -0.343 RESID 40 (Y): CB 41.480 41.480 42.517 -1.038 RESID 40 (Y): H 9.170 9.170 9.000 0.170 RESID 41 (T): N 113.390 113.390 115.086 -1.696 RESID 41 (T): HA 5.329 5.329 4.737 0.592 RESID 41 (T): C 172.180 172.180 172.366 -0.186 RESID 41 (T): CA 59.080 59.080 60.862 -1.782 RESID 41 (T): CB 72.020 72.020 70.614 1.406 RESID 41 (T): H 8.675 8.675 8.367 0.308 RESID 42 (A): N 124.640 124.640 128.186 -3.546 RESID 42 (A): HA 4.477 4.477 4.858 -0.381 RESID 42 (A): C 175.610 175.610 175.239 0.371 RESID 42 (A): CA 51.360 51.360 50.243 1.117 RESID 42 (A): CB 24.130 24.130 22.534 1.596 RESID 42 (A): H 7.974 7.974 8.828 -0.854 RESID 43 (N): N 120.450 120.450 119.246 1.204 RESID 43 (N): HA 5.063 5.063 4.795 0.268 RESID 43 (N): C 173.950 173.950 175.512 -1.562 RESID 43 (N): CA 51.510 51.510 53.107 -1.597 RESID 43 (N): CB 39.340 39.340 39.989 -0.649 RESID 43 (N): H 9.139 9.139 8.293 0.846 RESID 44 (R): N 115.130 115.130 120.656 -5.526 RESID 44 (R): HA 3.639 3.639 3.992 -0.353 RESID 44 (R): C 178.050 178.050 175.309 2.741 RESID 44 (R): CA 57.180 57.180 56.879 0.301 RESID 44 (R): CB 31.960 31.960 28.806 3.154 RESID 44 (R): H 8.532 8.532 8.511 0.021 RESID 45 (N): N 118.470 118.470 118.280 0.190 RESID 45 (N): HA 4.425 4.425 4.083 0.342 RESID 45 (N): C 174.380 174.380 173.400 0.980 RESID 45 (N): CA 54.540 54.540 54.152 0.388 RESID 45 (N): CB 36.530 36.530 37.135 -0.605 RESID 45 (N): H 7.821 7.821 8.524 -0.703 RESID 46 (E): N 118.810 118.810 119.547 -0.737 RESID 46 (E): HA 4.592 4.592 4.585 0.007 RESID 46 (E): C 174.330 174.330 174.445 -0.115 RESID 46 (E): CA 55.310 55.310 55.125 0.185 RESID 46 (E): CB 33.380 33.380 33.498 -0.118 RESID 46 (E): H 7.505 7.505 7.863 -0.358 RESID 47 (E): N 122.760 122.760 128.410 -5.650 RESID 47 (E): HA 5.284 5.284 5.126 0.158 RESID 47 (E): C 176.870 176.870 176.067 0.803 RESID 47 (E): CA 54.690 54.690 55.675 -0.985 RESID 47 (E): CB 32.040 32.040 30.636 1.404 RESID 47 (E): H 8.353 8.353 8.806 -0.453 RESID 48 (I): N 121.000 121.000 122.179 -1.179 RESID 48 (I): HA 4.782 4.782 4.817 -0.035 RESID 48 (I): C 174.560 174.560 174.521 0.039 RESID 48 (I): CA 59.590 59.590 59.347 0.243 RESID 48 (I): CB 41.310 41.310 41.141 0.169 RESID 48 (I): H 9.274 9.274 8.954 0.320 RESID 49 (T): N 115.490 115.490 116.309 -0.819 RESID 49 (T): HA 4.994 4.994 4.971 0.023 RESID 49 (T): C 174.710 174.710 173.592 1.118 RESID 49 (T): CA 61.030 61.030 61.501 -0.471 RESID 49 (T): CB 70.020 70.020 70.289 -0.269 RESID 49 (T): H 8.118 8.118 8.085 0.033 RESID 50 (I): N 128.130 128.130 127.222 0.908 RESID 50 (I): HA 3.700 3.700 4.076 -0.376 RESID 50 (I): C 175.000 175.000 175.075 -0.075 RESID 50 (I): CA 60.900 60.900 60.484 0.416 RESID 50 (I): CB 39.580 39.580 39.117 0.463 RESID 50 (I): H 8.805 8.805 9.205 -0.400 RESID 51 (E): N 123.510 123.510 128.617 -5.107 RESID 51 (E): HA 3.604 3.604 3.881 -0.277 RESID 51 (E): C 175.570 175.570 175.019 0.551 RESID 51 (E): CA 58.490 58.490 57.629 0.861 RESID 51 (E): CB 26.490 26.490 27.926 -1.436 RESID 51 (E): H 8.829 8.829 9.099 -0.270 RESID 52 (E): N 117.480 117.480 109.763 7.717 RESID 52 (E): HA 4.121 4.121 3.793 0.328 RESID 52 (E): C 176.020 176.020 175.193 0.827 RESID 52 (E): CA 56.590 56.590 57.770 -1.180 RESID 52 (E): CB 29.040 29.040 28.080 0.960 RESID 52 (E): H 7.161 7.161 8.541 -1.380 RESID 53 (Y): N 122.990 122.990 120.105 2.885 RESID 53 (Y): HA 4.764 4.764 4.562 0.202 RESID 53 (Y): C 175.260 175.260 174.990 0.270 RESID 53 (Y): CA 56.180 56.180 56.186 -0.006 RESID 53 (Y): CB 39.050 39.050 38.632 0.418 RESID 53 (Y): H 8.352 8.352 7.690 0.662 RESID 54 (K): N 122.720 122.720 124.551 -1.831 RESID 54 (K): HA 4.765 4.765 4.876 -0.111 RESID 54 (K): C 176.810 176.810 175.323 1.487 RESID 54 (K): CA 55.770 55.770 55.268 0.502 RESID 54 (K): CB 32.990 32.990 33.442 -0.452 RESID 54 (K): H 8.328 8.328 8.703 -0.375 RESID 55 (V): N 125.310 125.310 121.944 3.366 RESID 55 (V): HA 4.551 4.551 4.615 -0.064 RESID 55 (V): C 173.980 173.980 174.029 -0.049 RESID 55 (V): CA 60.950 60.950 60.825 0.126 RESID 55 (V): CB 35.710 35.710 34.199 1.511 RESID 55 (V): H 8.924 8.924 8.947 -0.023 RESID 56 (F): N 127.450 127.450 129.525 -2.075 RESID 56 (F): HA 4.918 4.918 5.021 -0.103 RESID 56 (F): C 174.240 174.240 174.008 0.232 RESID 56 (F): CA 57.310 57.310 55.513 1.797 RESID 56 (F): CB 41.680 41.680 40.876 0.804 RESID 56 (F): H 9.064 9.064 9.132 -0.068 RESID 57 (V): N 130.280 130.280 129.745 0.535 RESID 57 (V): HA 4.068 4.068 4.045 0.023 RESID 57 (V): C 175.310 175.310 174.612 0.698 RESID 57 (V): CA 61.770 61.770 61.617 0.152 RESID 57 (V): CB 31.720 31.720 31.831 -0.111 RESID 57 (V): H 7.908 7.908 8.777 -0.869 RESID 58 (N): N 124.480 124.480 125.574 -1.094 RESID 58 (N): HA 4.597 4.597 4.329 0.268 RESID 58 (N): C 177.610 177.610 176.556 1.054 RESID 58 (N): CA 51.560 51.560 51.942 -0.382 RESID 58 (N): CB 38.890 38.890 40.697 -1.807 RESID 58 (N): H 7.886 7.886 8.003 -0.117 RESID 59 (E): N 115.500 115.500 120.991 -5.491 RESID 59 (E): HA 3.945 3.945 4.008 -0.063 RESID 59 (E): C 175.740 175.740 176.287 -0.547 RESID 59 (E): CA 58.570 58.570 58.892 -0.322 RESID 59 (E): CB 28.850 28.850 29.029 -0.179 RESID 59 (E): H 8.585 8.585 8.841 -0.256 RESID 60 (A): N 123.070 123.070 120.013 3.057 RESID 60 (A): HA 4.708 4.708 4.346 0.362 RESID 60 (A): C 175.810 175.810 176.358 -0.548 RESID 60 (A): CA 50.560 50.560 51.386 -0.826 RESID 60 (A): CB 18.390 18.390 18.649 -0.259 RESID 60 (A): H 7.730 7.730 7.720 0.010 RESID 61 (C): N 107.570 107.570 114.848 -7.278 RESID 61 (C): HA 3.784 3.784 3.913 -0.129 RESID 61 (C): C 172.820 172.820 173.072 -0.252 RESID 61 (C): CA 54.720 54.720 59.259 -4.539 RESID 61 (C): CB 31.330 31.330 23.591 7.739 RESID 61 (C): H 7.729 7.729 7.589 0.140 RESID 62 (H): N 115.360 115.360 119.618 -4.258 RESID 62 (H): HA 5.011 5.011 4.794 0.217 RESID 62 (H): C 172.730 172.730 172.691 0.039 RESID 62 (H): CA 52.560 52.560 53.474 -0.914 RESID 62 (H): CB 29.740 29.740 32.986 -3.246 RESID 62 (H): H 7.800 7.800 7.482 0.318 RESID 63 (P): HA 5.142 5.142 4.470 0.672 RESID 63 (P): C 175.740 175.740 174.747 0.993 RESID 63 (P): CA 61.440 61.440 62.462 -1.022 RESID 63 (P): CB 32.460 32.460 32.355 0.105 RESID 64 (Y): N 118.700 118.700 121.880 -3.180 RESID 64 (Y): HA 4.476 4.476 4.819 -0.343 RESID 64 (Y): C 174.610 174.610 174.005 0.605 RESID 64 (Y): CA 56.690 56.690 55.547 1.143 RESID 64 (Y): CB 41.930 41.930 40.892 1.038 RESID 64 (Y): H 8.805 8.805 8.769 0.036 RESID 65 (P): HA 4.481 4.481 4.766 -0.285 RESID 65 (P): C 173.360 173.360 175.237 -1.877 RESID 65 (P): CA 62.750 62.750 62.360 0.390 RESID 65 (P): CB 34.420 34.420 33.438 0.981 RESID 66 (V): N 113.010 113.010 117.154 -4.144 RESID 66 (V): HA 3.847 3.847 3.773 0.074 RESID 66 (V): C 175.210 175.210 176.356 -1.146 RESID 66 (V): CA 63.900 63.900 63.714 0.186 RESID 66 (V): CB 32.870 32.870 32.162 0.708 RESID 66 (V): H 7.680 7.680 8.156 -0.476 RESID 67 (I): N 116.180 116.180 119.214 -3.034 RESID 67 (I): HA 4.832 4.832 4.742 0.090 RESID 67 (I): C 176.980 176.980 175.842 1.138 RESID 67 (I): CA 58.900 58.900 60.086 -1.186 RESID 67 (I): CB 39.170 39.170 37.866 1.304 RESID 67 (I): H 7.227 7.227 7.486 -0.259 RESID 68 (L): N 126.140 126.140 128.943 -2.803 RESID 68 (L): HA 4.341 4.341 4.395 -0.054 RESID 68 (L): C 178.170 178.170 176.881 1.289 RESID 68 (L): CA 53.050 53.050 53.018 0.032 RESID 68 (L): CB 40.450 40.450 41.706 -1.256 RESID 68 (L): H 8.492 8.492 8.458 0.034 RESID 69 (P): HA 4.237 4.237 4.167 0.070 RESID 69 (P): C 176.490 176.490 176.142 0.348 RESID 69 (P): CA 65.130 65.130 64.664 0.466 RESID 69 (P): CB 31.700 31.700 31.486 0.214 RESID 70 (D): N 113.540 113.540 117.842 -4.302 RESID 70 (D): HA 4.538 4.538 4.475 0.063 RESID 70 (D): C 176.690 176.690 175.913 0.777 RESID 70 (D): CA 53.100 53.100 54.162 -1.062 RESID 70 (D): CB 39.400 39.400 41.084 -1.684 RESID 70 (D): H 7.138 7.138 7.879 -0.741 RESID 71 (K): N 111.520 111.520 118.309 -6.789 RESID 71 (K): HA 3.641 3.641 3.908 -0.267 RESID 71 (K): C 176.130 176.130 174.358 1.772 RESID 71 (K): CA 58.540 58.540 56.849 1.691 RESID 71 (K): CB 26.530 26.530 30.426 -3.896 RESID 71 (K): H 8.417 8.417 8.087 0.330 RESID 72 (S): N 117.210 117.210 115.409 1.801 RESID 72 (S): HA 4.725 4.725 5.107 -0.382 RESID 72 (S): C 172.220 172.220 173.668 -1.448 RESID 72 (S): CA 59.360 59.360 57.287 2.073 RESID 72 (S): CB 63.970 63.970 65.153 -1.183 RESID 72 (S): H 8.224 8.224 7.657 0.567 RESID 73 (V): N 119.690 119.690 126.818 -7.128 RESID 73 (V): HA 4.897 4.897 4.097 0.800 RESID 73 (V): C 176.110 176.110 174.202 1.908 RESID 73 (V): CA 61.030 61.030 61.840 -0.810 RESID 73 (V): CB 35.230 35.230 31.675 3.555 RESID 73 (V): H 8.652 8.652 9.171 -0.519 RESID 74 (L): N 125.700 125.700 130.540 -4.840 RESID 74 (L): HA 5.653 5.653 5.337 0.316 RESID 74 (L): C 176.930 176.930 176.699 0.231 RESID 74 (L): CA 52.900 52.900 53.739 -0.839 RESID 74 (L): CB 45.120 45.120 43.594 1.526 RESID 74 (L): H 9.384 9.384 8.538 0.846 RESID 75 (S): N 113.950 113.950 119.340 -5.390 RESID 75 (S): HA 4.643 4.643 4.774 -0.131 RESID 75 (S): C 173.860 173.860 173.251 0.609 RESID 75 (S): CA 56.870 56.870 57.439 -0.569 RESID 75 (S): CB 65.770 65.770 65.891 -0.121 RESID 75 (S): H 8.779 8.779 9.283 -0.504 RESID 76 (G): N 112.190 112.190 111.495 0.695 RESID 76 (G): C 172.910 172.910 172.332 0.578 RESID 76 (G): CA 45.230 45.230 43.958 1.272 RESID 76 (G): H 8.964 8.964 8.649 0.315 RESID 77 (D): N 117.990 117.990 122.216 -4.226 RESID 77 (D): HA 4.657 4.657 4.906 -0.249 RESID 77 (D): C 175.280 175.280 174.361 0.919 RESID 77 (D): CA 52.130 52.130 52.828 -0.698 RESID 77 (D): CB 44.440 44.440 45.060 -0.620 RESID 77 (D): H 8.510 8.510 8.796 -0.286 RESID 78 (F): N 121.600 121.600 118.316 3.284 RESID 78 (F): HA 5.148 5.148 4.689 0.459 RESID 78 (F): C 178.580 178.580 177.553 1.027 RESID 78 (F): CA 58.360 58.360 58.858 -0.498 RESID 78 (F): CB 40.100 40.100 39.488 0.612 RESID 78 (F): H 9.561 9.561 9.045 0.516 RESID 79 (T): N 121.410 121.410 120.098 1.312 RESID 79 (T): HA 3.844 3.844 4.125 -0.281 RESID 79 (T): C 176.650 176.650 176.391 0.259 RESID 79 (T): CA 65.310 65.310 66.046 -0.736 RESID 79 (T): CB 68.770 68.770 68.414 0.356 RESID 79 (T): H 9.131 9.131 8.755 0.376 RESID 80 (S): N 114.950 114.950 117.871 -2.921 RESID 80 (S): HA 4.296 4.296 4.540 -0.244 RESID 80 (S): C 175.280 175.280 175.342 -0.062 RESID 80 (S): CA 59.640 59.640 60.610 -0.970 RESID 80 (S): CB 63.090 63.090 62.883 0.207 RESID 80 (S): H 8.374 8.374 8.489 -0.115 RESID 81 (A): N 124.730 124.730 121.760 2.970 RESID 81 (A): HA 4.212 4.212 4.451 -0.239 RESID 81 (A): C 178.240 178.240 176.097 2.143 RESID 81 (A): CA 53.230 53.230 52.154 1.076 RESID 81 (A): CB 18.700 18.700 19.018 -0.318 RESID 81 (A): H 7.915 7.915 7.831 0.084 RESID 82 (Y): N 118.210 118.210 118.172 0.038 RESID 82 (Y): HA 4.391 4.391 4.571 -0.180 RESID 82 (Y): C 175.840 175.840 176.242 -0.402 RESID 82 (Y): CA 58.410 58.410 58.630 -0.220 RESID 82 (Y): CB 38.880 38.880 39.745 -0.865 RESID 82 (Y): H 7.761 7.761 7.838 -0.077 RESID 83 (A): N 124.170 124.170 121.431 2.739 RESID 83 (A): HA 4.229 4.229 3.730 0.499 RESID 83 (A): C 177.310 177.310 177.096 0.214 RESID 83 (A): CA 52.310 52.310 53.509 -1.199 RESID 83 (A): CB 19.650 19.650 18.234 1.416 RESID 83 (A): H 7.758 7.758 7.983 -0.225 RESID 84 (D): N 119.930 119.930 115.509 4.421 RESID 84 (D): HA 4.580 4.580 4.236 0.344 RESID 84 (D): C 176.440 176.440 175.781 0.659 RESID 84 (D): CA 54.280 54.280 55.380 -1.100 RESID 84 (D): CB 41.360 41.360 39.829 1.531 RESID 84 (D): H 8.095 8.095 7.967 0.128 RESID 85 (D): N 120.680 120.680 119.619 1.061 RESID 85 (D): HA 4.599 4.599 4.230 0.369 RESID 85 (D): C 176.470 176.470 175.916 0.554 RESID 85 (D): CA 54.280 54.280 56.409 -2.129 RESID 85 (D): CB 41.340 41.340 41.257 0.083 RESID 85 (D): H 8.211 8.211 8.121 0.090 RESID 86 (D): N 120.940 120.940 116.265 4.675 RESID 86 (D): HA 4.602 4.602 4.324 0.278 RESID 86 (D): C 176.960 176.960 176.838 0.122 RESID 86 (D): CA 54.540 54.540 53.073 1.467 RESID 86 (D): CB 41.300 41.300 43.943 -2.643 RESID 86 (D): H 8.284 8.284 7.661 0.623 RESID 87 (E): N 121.200 121.200 119.993 1.207 RESID 87 (E): HA 4.329 4.329 4.240 0.089 RESID 87 (E): C 177.110 177.110 176.700 0.410 RESID 87 (E): CA 56.740 56.740 58.145 -1.405 RESID 87 (E): CB 30.010 30.010 30.032 -0.022 RESID 87 (E): H 8.341 8.341 8.991 -0.650 RESID 88 (S): N 117.100 117.100 117.748 -0.648 RESID 88 (S): HA 4.467 4.467 4.457 0.010 RESID 88 (S): C 174.200 174.200 173.110 1.090 RESID 88 (S): CA 58.590 58.590 59.722 -1.133 RESID 88 (S): CB 63.930 63.930 61.468 2.462 RESID 88 (S): H 8.331 8.331 8.813 -0.482 N HA C CA CB H RESID 13 (E): -0.536 -0.040 0.437 -0.289 0.322 -0.309 RESID 14 (N): 1.267 0.053 0.480 -0.929 0.311 -0.041 RESID 15 (L): 1.901 -0.254 0.813 2.018 0.227 0.301 RESID 16 (Y): -3.971 0.096 2.045 0.407 1.709 -0.446 RESID 17 (F): -5.158 -0.047 0.225 1.175 -1.093 0.098 RESID 18 (Q): -1.688 0.185 0.199 -0.603 -0.772 -0.674 RESID 19 (G): 0.906 ----- 1.009 1.004 ----- 0.123 RESID 21 (M): -4.487 -0.164 0.306 0.528 -0.125 -1.099 RESID 22 (A): -5.005 -0.148 0.376 -0.216 -0.186 -0.374 RESID 23 (W): -3.305 -0.086 1.402 0.619 0.079 -0.402 RESID 24 (K): 3.928 0.258 -0.561 -0.141 -0.045 -0.177 RESID 25 (D): -1.045 -0.178 1.362 0.795 1.957 -0.173 RESID 26 (C): -2.110 0.394 2.017 -5.635 8.001 0.468 RESID 27 (I): 0.763 0.059 1.635 0.440 -1.407 -0.108 RESID 28 (I): -0.108 0.369 1.059 -0.307 0.324 0.119 RESID 29 (Q): -1.433 0.209 -0.702 0.139 0.852 -0.002 RESID 30 (R): -2.680 0.496 -0.401 -1.243 2.604 -0.374 RESID 31 (Y): 1.463 -0.138 0.617 -0.079 -0.416 0.327 RESID 32 (K): 0.420 -0.277 -0.446 1.872 1.298 -0.378 RESID 33 (D): -2.084 0.000 0.171 0.053 0.184 -0.126 RESID 34 (G): 0.582 ----- -0.099 0.590 ----- -0.033 RESID 35 (D): 0.062 0.103 1.004 0.134 0.380 -0.217 RESID 36 (V): -0.442 0.006 0.388 2.010 -0.343 0.230 RESID 37 (N): 0.883 0.175 -0.299 -0.140 2.022 0.365 RESID 38 (N): -2.374 -0.148 0.165 0.094 1.380 0.098 RESID 39 (I): -2.702 0.677 -1.044 -0.605 1.139 -0.288 RESID 40 (Y): -3.567 -0.090 0.252 -0.343 -1.038 0.170 RESID 41 (T): -1.696 0.592 -0.186 -1.782 1.406 0.308 RESID 42 (A): -3.546 -0.381 0.371 1.117 1.596 -0.854 RESID 43 (N): 1.204 0.268 -1.562 -1.597 -0.649 0.846 RESID 44 (R): -5.526 -0.353 2.741 0.301 3.154 0.021 RESID 45 (N): 0.190 0.342 0.980 0.388 -0.605 -0.703 RESID 46 (E): -0.737 0.007 -0.115 0.185 -0.118 -0.358 RESID 47 (E): -5.650 0.158 0.803 -0.985 1.404 -0.453 RESID 48 (I): -1.179 -0.035 0.039 0.243 0.169 0.320 RESID 49 (T): -0.819 0.023 1.118 -0.471 -0.269 0.033 RESID 50 (I): 0.908 -0.376 -0.075 0.416 0.463 -0.400 RESID 51 (E): -5.107 -0.277 0.551 0.861 -1.436 -0.270 RESID 52 (E): 7.717 0.328 0.827 -1.180 0.960 -1.380 RESID 53 (Y): 2.885 0.202 0.270 -0.006 0.418 0.662 RESID 54 (K): -1.831 -0.111 1.487 0.502 -0.452 -0.375 RESID 55 (V): 3.366 -0.064 -0.049 0.126 1.511 -0.023 RESID 56 (F): -2.075 -0.103 0.232 1.797 0.804 -0.068 RESID 57 (V): 0.535 0.023 0.698 0.152 -0.111 -0.869 RESID 58 (N): -1.094 0.268 1.054 -0.382 -1.807 -0.117 RESID 59 (E): -5.491 -0.063 -0.547 -0.322 -0.179 -0.256 RESID 60 (A): 3.057 0.362 -0.548 -0.826 -0.259 0.010 RESID 61 (C): -7.278 -0.129 -0.252 -4.539 7.739 0.140 RESID 62 (H): -4.258 0.217 0.039 -0.914 -3.246 0.318 RESID 63 (P): ----- 0.672 0.993 -1.022 0.105 ----- RESID 64 (Y): -3.180 -0.343 0.605 1.143 1.038 0.036 RESID 65 (P): ----- -0.285 -1.877 0.390 0.981 ----- RESID 66 (V): -4.144 0.074 -1.146 0.186 0.708 -0.476 RESID 67 (I): -3.034 0.090 1.138 -1.186 1.304 -0.259 RESID 68 (L): -2.803 -0.054 1.289 0.032 -1.256 0.034 RESID 69 (P): ----- 0.070 0.348 0.466 0.214 ----- RESID 70 (D): -4.302 0.063 0.777 -1.062 -1.684 -0.741 RESID 71 (K): -6.789 -0.267 1.772 1.691 -3.896 0.330 RESID 72 (S): 1.801 -0.382 -1.448 2.073 -1.183 0.567 RESID 73 (V): -7.128 0.800 1.908 -0.810 3.555 -0.519 RESID 74 (L): -4.840 0.316 0.231 -0.839 1.526 0.846 RESID 75 (S): -5.390 -0.131 0.609 -0.569 -0.121 -0.504 RESID 76 (G): 0.695 ----- 0.578 1.272 ----- 0.315 RESID 77 (D): -4.226 -0.249 0.919 -0.698 -0.620 -0.286 RESID 78 (F): 3.284 0.459 1.027 -0.498 0.612 0.516 RESID 79 (T): 1.312 -0.281 0.259 -0.736 0.356 0.376 RESID 80 (S): -2.921 -0.244 -0.062 -0.970 0.207 -0.115 RESID 81 (A): 2.970 -0.239 2.143 1.076 -0.318 0.084 RESID 82 (Y): 0.038 -0.180 -0.402 -0.220 -0.865 -0.077 RESID 83 (A): 2.739 0.499 0.214 -1.199 1.416 -0.225 RESID 84 (D): 4.421 0.344 0.659 -1.100 1.531 0.128 RESID 85 (D): 1.061 0.369 0.554 -2.129 0.083 0.090 RESID 86 (D): 4.675 0.278 0.122 1.467 -2.643 0.623 RESID 87 (E): 1.207 0.089 0.410 -1.405 -0.022 -0.650 RESID 88 (S): -0.648 0.010 1.090 -1.133 2.462 -0.482 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 73 Average Difference: 1.120 +/- 3.127 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 79 Average Difference: -0.063 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 76 Average Difference: -0.433 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 76 Average Difference: 0.132 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.854 ppm Count: 73 Average Difference: -0.416 +/- 1.820 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 73 Average Difference: 0.096 +/- 0.428 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 119.329 1.021 RESID 12 (R): HA 4.270 4.270 4.307 -0.037 RESID 12 (R): C 177.000 177.000 176.840 0.160 RESID 12 (R): CA 56.540 56.540 56.582 -0.042 RESID 12 (R): CB 30.550 30.550 30.943 -0.393 RESID 12 (R): H 8.158 8.158 8.200 -0.042 RESID 13 (E): N 120.740 120.740 121.420 -0.680 RESID 13 (E): HA 4.180 4.180 4.349 -0.169 RESID 13 (E): C 176.890 176.890 175.454 1.436 RESID 13 (E): CA 57.510 57.510 55.997 1.513 RESID 13 (E): CB 29.480 29.480 29.245 0.235 RESID 13 (E): H 8.623 8.623 8.384 0.239 RESID 14 (N): N 118.460 118.460 122.982 -4.522 RESID 14 (N): HA 4.697 4.697 4.926 -0.229 RESID 14 (N): C 175.760 175.760 174.673 1.087 RESID 14 (N): CA 53.640 53.640 52.795 0.845 RESID 14 (N): CB 38.780 38.780 40.142 -1.361 RESID 14 (N): H 8.281 8.281 8.233 0.048 RESID 15 (L): N 121.630 121.630 122.928 -1.298 RESID 15 (L): HA 4.174 4.174 4.626 -0.452 RESID 15 (L): C 177.510 177.510 176.092 1.418 RESID 15 (L): CA 55.820 55.820 54.493 1.327 RESID 15 (L): CB 42.230 42.230 43.402 -1.172 RESID 15 (L): H 7.987 7.987 8.420 -0.433 RESID 16 (Y): N 118.950 118.950 125.011 -6.061 RESID 16 (Y): HA 4.445 4.445 4.706 -0.261 RESID 16 (Y): C 176.240 176.240 174.156 2.084 RESID 16 (Y): CA 58.180 58.180 57.195 0.985 RESID 16 (Y): CB 38.540 38.540 38.557 -0.017 RESID 16 (Y): H 7.930 7.930 8.225 -0.295 RESID 17 (F): N 120.450 120.450 123.049 -2.599 RESID 17 (F): HA 4.500 4.500 4.746 -0.246 RESID 17 (F): C 176.000 176.000 175.497 0.503 RESID 17 (F): CA 57.820 57.820 57.551 0.269 RESID 17 (F): CB 39.290 39.290 40.034 -0.744 RESID 17 (F): H 7.905 7.905 8.215 -0.310 RESID 18 (Q): N 121.060 121.060 122.853 -1.793 RESID 18 (Q): HA 4.202 4.202 4.655 -0.453 RESID 18 (Q): C 176.650 176.650 176.379 0.271 RESID 18 (Q): CA 56.130 56.130 54.815 1.315 RESID 18 (Q): CB 28.920 28.920 31.193 -2.273 RESID 18 (Q): H 8.108 8.108 8.641 -0.533 RESID 19 (G): N 108.550 108.550 108.045 0.505 RESID 19 (G): C 174.300 174.300 174.232 0.068 RESID 19 (G): CA 45.480 45.480 45.278 0.202 RESID 19 (G): H 7.992 7.992 8.570 -0.578 RESID 21 (M): N 120.770 120.770 121.588 -0.818 RESID 21 (M): HA 4.209 4.209 4.860 -0.651 RESID 21 (M): C 175.130 175.130 175.200 -0.070 RESID 21 (M): CA 55.080 55.080 53.672 1.407 RESID 21 (M): CB 32.990 32.990 30.107 2.883 RESID 21 (M): H 7.862 7.862 8.758 -0.896 RESID 22 (A): N 125.190 125.190 128.202 -3.012 RESID 22 (A): HA 4.295 4.295 4.678 -0.383 RESID 22 (A): C 177.160 177.160 176.228 0.932 RESID 22 (A): CA 51.430 51.430 51.670 -0.240 RESID 22 (A): CB 18.380 18.380 18.108 0.272 RESID 22 (A): H 8.020 8.020 8.559 -0.539 RESID 23 (W): N 121.410 121.410 122.046 -0.636 RESID 23 (W): HA 4.700 4.700 5.044 -0.344 RESID 23 (W): C 177.300 177.300 176.002 1.298 RESID 23 (W): CA 57.330 57.330 56.191 1.139 RESID 23 (W): CB 30.760 30.760 31.311 -0.551 RESID 23 (W): H 7.831 7.831 7.860 -0.029 RESID 24 (K): N 123.240 123.240 119.755 3.485 RESID 24 (K): HA 4.672 4.672 4.582 0.090 RESID 24 (K): C 177.240 177.240 177.799 -0.559 RESID 24 (K): CA 55.310 55.310 54.818 0.492 RESID 24 (K): CB 33.570 33.570 33.477 0.093 RESID 24 (K): H 8.127 8.127 8.305 -0.178 RESID 25 (D): N 119.330 119.330 120.501 -1.171 RESID 25 (D): HA 4.509 4.509 4.639 -0.130 RESID 25 (D): C 177.380 177.380 176.030 1.350 RESID 25 (D): CA 58.600 58.600 57.829 0.771 RESID 25 (D): CB 43.580 43.580 41.475 2.105 RESID 25 (D): H 8.268 8.268 8.834 -0.566 RESID 26 (C): N 113.790 113.790 116.771 -2.981 RESID 26 (C): HA 5.446 5.446 5.020 0.426 RESID 26 (C): C 175.350 175.350 173.408 1.942 RESID 26 (C): CA 52.180 52.180 58.553 -6.373 RESID 26 (C): CB 38.460 38.460 30.777 7.683 RESID 26 (C): H 8.859 8.859 8.686 0.173 RESID 27 (I): N 123.520 123.520 123.047 0.473 RESID 27 (I): HA 4.655 4.655 4.591 0.064 RESID 27 (I): C 174.910 174.910 173.414 1.496 RESID 27 (I): CA 60.080 60.080 59.779 0.301 RESID 27 (I): CB 40.130 40.130 41.381 -1.251 RESID 27 (I): H 9.092 9.092 9.193 -0.101 RESID 28 (I): N 128.950 128.950 129.339 -0.389 RESID 28 (I): HA 5.081 5.081 4.757 0.324 RESID 28 (I): C 175.610 175.610 174.678 0.932 RESID 28 (I): CA 57.920 57.920 58.158 -0.238 RESID 28 (I): CB 38.860 38.860 38.176 0.684 RESID 28 (I): H 9.102 9.102 8.929 0.173 RESID 29 (Q): N 125.250 125.250 126.726 -1.476 RESID 29 (Q): HA 4.767 4.767 4.578 0.189 RESID 29 (Q): C 173.960 173.960 174.739 -0.779 RESID 29 (Q): CA 55.150 55.150 55.039 0.111 RESID 29 (Q): CB 31.780 31.780 30.744 1.036 RESID 29 (Q): H 9.207 9.207 9.206 0.001 RESID 30 (R): N 122.860 122.860 125.709 -2.849 RESID 30 (R): HA 5.352 5.352 4.992 0.360 RESID 30 (R): C 174.370 174.370 174.871 -0.501 RESID 30 (R): CA 53.970 53.970 55.106 -1.136 RESID 30 (R): CB 34.690 34.690 32.198 2.492 RESID 30 (R): H 8.345 8.345 8.759 -0.414 RESID 31 (Y): N 129.000 129.000 127.544 1.456 RESID 31 (Y): HA 5.082 5.082 5.010 0.072 RESID 31 (Y): C 176.100 176.100 175.150 0.950 RESID 31 (Y): CA 57.150 57.150 57.121 0.029 RESID 31 (Y): CB 40.840 40.840 40.788 0.052 RESID 31 (Y): H 10.000 10.000 9.753 0.247 RESID 32 (K): N 123.100 123.100 123.399 -0.299 RESID 32 (K): HA 4.541 4.541 4.788 -0.247 RESID 32 (K): C 175.920 175.920 176.496 -0.576 RESID 32 (K): CA 56.330 56.330 54.406 1.924 RESID 32 (K): CB 35.680 35.680 33.173 2.507 RESID 32 (K): H 8.819 8.819 8.798 0.021 RESID 33 (D): N 125.570 125.570 125.669 -0.099 RESID 33 (D): HA 4.311 4.311 4.374 -0.063 RESID 33 (D): C 176.370 176.370 176.321 0.049 RESID 33 (D): CA 55.850 55.850 55.375 0.475 RESID 33 (D): CB 39.770 39.770 40.049 -0.279 RESID 33 (D): H 9.108 9.108 9.114 -0.006 RESID 34 (G): N 104.450 104.450 104.550 -0.100 RESID 34 (G): C 173.610 173.610 173.597 0.013 RESID 34 (G): CA 45.660 45.660 44.951 0.709 RESID 34 (G): H 8.576 8.576 8.381 0.195 RESID 35 (D): N 119.510 119.510 119.754 -0.244 RESID 35 (D): HA 5.075 5.075 4.938 0.138 RESID 35 (D): C 175.890 175.890 174.804 1.086 RESID 35 (D): CA 52.610 52.610 52.754 -0.144 RESID 35 (D): CB 43.860 43.860 43.474 0.386 RESID 35 (D): H 7.727 7.727 7.789 -0.062 RESID 36 (V): N 122.140 122.140 122.132 0.008 RESID 36 (V): HA 3.673 3.673 3.536 0.137 RESID 36 (V): C 175.940 175.940 175.600 0.340 RESID 36 (V): CA 63.640 63.640 62.424 1.216 RESID 36 (V): CB 31.510 31.510 32.072 -0.562 RESID 36 (V): H 8.709 8.709 8.458 0.251 RESID 37 (N): N 127.390 127.390 128.081 -0.691 RESID 37 (N): HA 4.781 4.781 4.653 0.128 RESID 37 (N): C 174.940 174.940 175.005 -0.065 RESID 37 (N): CA 53.900 53.900 53.918 -0.018 RESID 37 (N): CB 41.840 41.840 39.878 1.962 RESID 37 (N): H 9.259 9.259 8.999 0.260 RESID 38 (N): N 115.230 115.230 118.386 -3.156 RESID 38 (N): HA 4.694 4.694 4.799 -0.105 RESID 38 (N): C 172.760 172.760 173.136 -0.376 RESID 38 (N): CA 52.640 52.640 51.954 0.686 RESID 38 (N): CB 43.820 43.820 41.568 2.252 RESID 38 (N): H 7.836 7.836 7.953 -0.117 RESID 39 (I): N 117.770 117.770 121.535 -3.765 RESID 39 (I): HA 4.747 4.747 4.223 0.524 RESID 39 (I): C 173.850 173.850 175.168 -1.318 RESID 39 (I): CA 59.720 59.720 59.496 0.224 RESID 39 (I): CB 40.800 40.800 38.846 1.954 RESID 39 (I): H 7.927 7.927 8.254 -0.327 RESID 40 (Y): N 122.940 122.940 126.301 -3.361 RESID 40 (Y): HA 4.828 4.828 4.877 -0.049 RESID 40 (Y): C 174.790 174.790 174.637 0.153 RESID 40 (Y): CA 55.620 55.620 56.131 -0.511 RESID 40 (Y): CB 41.480 41.480 42.321 -0.841 RESID 40 (Y): H 9.170 9.170 8.707 0.463 RESID 41 (T): N 113.390 113.390 115.379 -1.989 RESID 41 (T): HA 5.329 5.329 4.838 0.491 RESID 41 (T): C 172.180 172.180 172.408 -0.228 RESID 41 (T): CA 59.080 59.080 61.030 -1.950 RESID 41 (T): CB 72.020 72.020 70.457 1.563 RESID 41 (T): H 8.675 8.675 8.340 0.335 RESID 42 (A): N 124.640 124.640 128.468 -3.828 RESID 42 (A): HA 4.477 4.477 4.854 -0.377 RESID 42 (A): C 175.610 175.610 174.876 0.734 RESID 42 (A): CA 51.360 51.360 50.580 0.780 RESID 42 (A): CB 24.130 24.130 22.863 1.267 RESID 42 (A): H 7.974 7.974 9.058 -1.084 RESID 43 (N): N 120.450 120.450 118.451 1.999 RESID 43 (N): HA 5.063 5.063 4.904 0.159 RESID 43 (N): C 173.950 173.950 175.168 -1.218 RESID 43 (N): CA 51.510 51.510 53.410 -1.901 RESID 43 (N): CB 39.340 39.340 39.798 -0.458 RESID 43 (N): H 9.139 9.139 9.147 -0.008 RESID 44 (R): N 115.130 115.130 122.211 -7.081 RESID 44 (R): HA 3.639 3.639 3.848 -0.209 RESID 44 (R): C 178.050 178.050 175.769 2.281 RESID 44 (R): CA 57.180 57.180 56.784 0.396 RESID 44 (R): CB 31.960 31.960 29.668 2.292 RESID 44 (R): H 8.532 8.532 8.272 0.260 RESID 45 (N): N 118.470 118.470 118.280 0.190 RESID 45 (N): HA 4.425 4.425 4.284 0.141 RESID 45 (N): C 174.380 174.380 173.483 0.897 RESID 45 (N): CA 54.540 54.540 54.223 0.317 RESID 45 (N): CB 36.530 36.530 36.944 -0.414 RESID 45 (N): H 7.821 7.821 8.614 -0.793 RESID 46 (E): N 118.810 118.810 120.113 -1.303 RESID 46 (E): HA 4.592 4.592 4.707 -0.115 RESID 46 (E): C 174.330 174.330 174.301 0.029 RESID 46 (E): CA 55.310 55.310 55.079 0.231 RESID 46 (E): CB 33.380 33.380 33.789 -0.409 RESID 46 (E): H 7.505 7.505 7.974 -0.469 RESID 47 (E): N 122.760 122.760 127.008 -4.248 RESID 47 (E): HA 5.284 5.284 5.251 0.033 RESID 47 (E): C 176.870 176.870 176.665 0.205 RESID 47 (E): CA 54.690 54.690 55.803 -1.113 RESID 47 (E): CB 32.040 32.040 30.098 1.942 RESID 47 (E): H 8.353 8.353 8.893 -0.540 RESID 48 (I): N 121.000 121.000 121.806 -0.806 RESID 48 (I): HA 4.782 4.782 4.676 0.106 RESID 48 (I): C 174.560 174.560 175.030 -0.470 RESID 48 (I): CA 59.590 59.590 59.489 0.101 RESID 48 (I): CB 41.310 41.310 40.171 1.139 RESID 48 (I): H 9.274 9.274 9.018 0.256 RESID 49 (T): N 115.490 115.490 116.197 -0.707 RESID 49 (T): HA 4.994 4.994 5.085 -0.091 RESID 49 (T): C 174.710 174.710 173.592 1.118 RESID 49 (T): CA 61.030 61.030 61.753 -0.723 RESID 49 (T): CB 70.020 70.020 70.678 -0.658 RESID 49 (T): H 8.118 8.118 8.065 0.053 RESID 50 (I): N 128.130 128.130 126.319 1.811 RESID 50 (I): HA 3.700 3.700 4.152 -0.452 RESID 50 (I): C 175.000 175.000 175.353 -0.353 RESID 50 (I): CA 60.900 60.900 60.698 0.202 RESID 50 (I): CB 39.580 39.580 39.397 0.183 RESID 50 (I): H 8.805 8.805 9.084 -0.279 RESID 51 (E): N 123.510 123.510 128.472 -4.962 RESID 51 (E): HA 3.604 3.604 3.917 -0.313 RESID 51 (E): C 175.570 175.570 175.141 0.429 RESID 51 (E): CA 58.490 58.490 57.731 0.759 RESID 51 (E): CB 26.490 26.490 28.253 -1.763 RESID 51 (E): H 8.829 8.829 9.101 -0.272 RESID 52 (E): N 117.480 117.480 109.891 7.589 RESID 52 (E): HA 4.121 4.121 3.807 0.314 RESID 52 (E): C 176.020 176.020 175.138 0.882 RESID 52 (E): CA 56.590 56.590 57.533 -0.943 RESID 52 (E): CB 29.040 29.040 27.633 1.407 RESID 52 (E): H 7.161 7.161 8.557 -1.396 RESID 53 (Y): N 122.990 122.990 119.638 3.352 RESID 53 (Y): HA 4.764 4.764 4.541 0.223 RESID 53 (Y): C 175.260 175.260 175.167 0.093 RESID 53 (Y): CA 56.180 56.180 56.434 -0.254 RESID 53 (Y): CB 39.050 39.050 38.603 0.447 RESID 53 (Y): H 8.352 8.352 7.737 0.615 RESID 54 (K): N 122.720 122.720 126.170 -3.450 RESID 54 (K): HA 4.765 4.765 4.930 -0.165 RESID 54 (K): C 176.810 176.810 175.606 1.204 RESID 54 (K): CA 55.770 55.770 55.511 0.259 RESID 54 (K): CB 32.990 32.990 33.118 -0.128 RESID 54 (K): H 8.328 8.328 8.729 -0.401 RESID 55 (V): N 125.310 125.310 126.743 -1.433 RESID 55 (V): HA 4.551 4.551 4.506 0.045 RESID 55 (V): C 173.980 173.980 174.131 -0.151 RESID 55 (V): CA 60.950 60.950 60.995 -0.045 RESID 55 (V): CB 35.710 35.710 34.468 1.242 RESID 55 (V): H 8.924 8.924 8.888 0.036 RESID 56 (F): N 127.450 127.450 129.067 -1.617 RESID 56 (F): HA 4.918 4.918 5.256 -0.338 RESID 56 (F): C 174.240 174.240 174.071 0.169 RESID 56 (F): CA 57.310 57.310 55.123 2.187 RESID 56 (F): CB 41.680 41.680 41.276 0.404 RESID 56 (F): H 9.064 9.064 9.303 -0.239 RESID 57 (V): N 130.280 130.280 129.269 1.011 RESID 57 (V): HA 4.068 4.068 4.002 0.066 RESID 57 (V): C 175.310 175.310 174.381 0.929 RESID 57 (V): CA 61.770 61.770 61.376 0.394 RESID 57 (V): CB 31.720 31.720 31.964 -0.244 RESID 57 (V): H 7.908 7.908 8.900 -0.992 RESID 58 (N): N 124.480 124.480 125.573 -1.093 RESID 58 (N): HA 4.597 4.597 4.266 0.331 RESID 58 (N): C 177.610 177.610 176.469 1.141 RESID 58 (N): CA 51.560 51.560 51.693 -0.133 RESID 58 (N): CB 38.890 38.890 40.609 -1.719 RESID 58 (N): H 7.886 7.886 8.121 -0.235 RESID 59 (E): N 115.500 115.500 121.177 -5.677 RESID 59 (E): HA 3.945 3.945 3.995 -0.050 RESID 59 (E): C 175.740 175.740 176.416 -0.676 RESID 59 (E): CA 58.570 58.570 58.967 -0.397 RESID 59 (E): CB 28.850 28.850 29.035 -0.185 RESID 59 (E): H 8.585 8.585 8.703 -0.118 RESID 60 (A): N 123.070 123.070 120.005 3.065 RESID 60 (A): HA 4.708 4.708 4.309 0.399 RESID 60 (A): C 175.810 175.810 176.460 -0.650 RESID 60 (A): CA 50.560 50.560 51.542 -0.982 RESID 60 (A): CB 18.390 18.390 18.588 -0.198 RESID 60 (A): H 7.730 7.730 7.721 0.009 RESID 61 (C): N 107.570 107.570 114.391 -6.821 RESID 61 (C): HA 3.784 3.784 3.856 -0.072 RESID 61 (C): C 172.820 172.820 173.041 -0.221 RESID 61 (C): CA 54.720 54.720 59.249 -4.529 RESID 61 (C): CB 31.330 31.330 23.565 7.765 RESID 61 (C): H 7.729 7.729 7.594 0.135 RESID 62 (H): N 115.360 115.360 119.830 -4.470 RESID 62 (H): HA 5.011 5.011 4.804 0.207 RESID 62 (H): C 172.730 172.730 172.626 0.104 RESID 62 (H): CA 52.560 52.560 53.631 -1.071 RESID 62 (H): CB 29.740 29.740 32.773 -3.033 RESID 62 (H): H 7.800 7.800 7.434 0.366 RESID 63 (P): HA 5.142 5.142 4.813 0.329 RESID 63 (P): C 175.740 175.740 174.831 0.909 RESID 63 (P): CA 61.440 61.440 61.925 -0.485 RESID 63 (P): CB 32.460 32.460 32.906 -0.446 RESID 64 (Y): N 118.700 118.700 120.090 -1.390 RESID 64 (Y): HA 4.476 4.476 4.865 -0.389 RESID 64 (Y): C 174.610 174.610 173.836 0.774 RESID 64 (Y): CA 56.690 56.690 55.619 1.071 RESID 64 (Y): CB 41.930 41.930 41.335 0.595 RESID 64 (Y): H 8.805 8.805 8.885 -0.080 RESID 65 (P): HA 4.481 4.481 4.813 -0.332 RESID 65 (P): C 173.360 173.360 175.212 -1.852 RESID 65 (P): CA 62.750 62.750 62.469 0.281 RESID 65 (P): CB 34.420 34.420 33.361 1.059 RESID 66 (V): N 113.010 113.010 117.112 -4.102 RESID 66 (V): HA 3.847 3.847 3.809 0.038 RESID 66 (V): C 175.210 175.210 176.314 -1.104 RESID 66 (V): CA 63.900 63.900 63.776 0.124 RESID 66 (V): CB 32.870 32.870 32.016 0.854 RESID 66 (V): H 7.680 7.680 8.234 -0.554 RESID 67 (I): N 116.180 116.180 118.678 -2.498 RESID 67 (I): HA 4.832 4.832 4.864 -0.032 RESID 67 (I): C 176.980 176.980 176.051 0.929 RESID 67 (I): CA 58.900 58.900 59.957 -1.057 RESID 67 (I): CB 39.170 39.170 38.414 0.756 RESID 67 (I): H 7.227 7.227 7.556 -0.330 RESID 68 (L): N 126.140 126.140 129.001 -2.861 RESID 68 (L): HA 4.341 4.341 4.488 -0.147 RESID 68 (L): C 178.170 178.170 177.250 0.920 RESID 68 (L): CA 53.050 53.050 52.738 0.312 RESID 68 (L): CB 40.450 40.450 41.515 -1.065 RESID 68 (L): H 8.492 8.492 8.545 -0.053 RESID 69 (P): HA 4.237 4.237 4.199 0.038 RESID 69 (P): C 176.490 176.490 176.774 -0.284 RESID 69 (P): CA 65.130 65.130 64.997 0.133 RESID 69 (P): CB 31.700 31.700 31.528 0.172 RESID 70 (D): N 113.540 113.540 117.791 -4.251 RESID 70 (D): HA 4.538 4.538 4.469 0.069 RESID 70 (D): C 176.690 176.690 175.361 1.329 RESID 70 (D): CA 53.100 53.100 53.929 -0.829 RESID 70 (D): CB 39.400 39.400 41.162 -1.762 RESID 70 (D): H 7.138 7.138 7.825 -0.687 RESID 71 (K): N 111.520 111.520 118.290 -6.770 RESID 71 (K): HA 3.641 3.641 3.924 -0.283 RESID 71 (K): C 176.130 176.130 174.662 1.468 RESID 71 (K): CA 58.540 58.540 56.888 1.652 RESID 71 (K): CB 26.530 26.530 30.450 -3.920 RESID 71 (K): H 8.417 8.417 8.085 0.332 RESID 72 (S): N 117.210 117.210 115.808 1.402 RESID 72 (S): HA 4.725 4.725 4.996 -0.271 RESID 72 (S): C 172.220 172.220 173.833 -1.613 RESID 72 (S): CA 59.360 59.360 57.617 1.743 RESID 72 (S): CB 63.970 63.970 64.844 -0.874 RESID 72 (S): H 8.224 8.224 7.755 0.469 RESID 73 (V): N 119.690 119.690 126.772 -7.082 RESID 73 (V): HA 4.897 4.897 4.125 0.772 RESID 73 (V): C 176.110 176.110 174.298 1.812 RESID 73 (V): CA 61.030 61.030 61.895 -0.865 RESID 73 (V): CB 35.230 35.230 31.566 3.664 RESID 73 (V): H 8.652 8.652 9.227 -0.575 RESID 74 (L): N 125.700 125.700 130.498 -4.798 RESID 74 (L): HA 5.653 5.653 5.244 0.409 RESID 74 (L): C 176.930 176.930 176.676 0.254 RESID 74 (L): CA 52.900 52.900 53.852 -0.952 RESID 74 (L): CB 45.120 45.120 43.606 1.514 RESID 74 (L): H 9.384 9.384 8.733 0.651 RESID 75 (S): N 113.950 113.950 119.792 -5.842 RESID 75 (S): HA 4.643 4.643 4.766 -0.123 RESID 75 (S): C 173.860 173.860 173.636 0.224 RESID 75 (S): CA 56.870 56.870 56.865 0.005 RESID 75 (S): CB 65.770 65.770 65.602 0.168 RESID 75 (S): H 8.779 8.779 9.159 -0.380 RESID 76 (G): N 112.190 112.190 111.311 0.879 RESID 76 (G): C 172.910 172.910 172.772 0.138 RESID 76 (G): CA 45.230 45.230 43.962 1.268 RESID 76 (G): H 8.964 8.964 8.530 0.434 RESID 77 (D): N 117.990 117.990 122.439 -4.449 RESID 77 (D): HA 4.657 4.657 4.917 -0.260 RESID 77 (D): C 175.280 175.280 174.311 0.969 RESID 77 (D): CA 52.130 52.130 52.378 -0.248 RESID 77 (D): CB 44.440 44.440 45.074 -0.634 RESID 77 (D): H 8.510 8.510 9.022 -0.512 RESID 78 (F): N 121.600 121.600 118.243 3.357 RESID 78 (F): HA 5.148 5.148 4.671 0.477 RESID 78 (F): C 178.580 178.580 177.580 1.000 RESID 78 (F): CA 58.360 58.360 58.487 -0.127 RESID 78 (F): CB 40.100 40.100 39.792 0.307 RESID 78 (F): H 9.561 9.561 8.977 0.584 RESID 79 (T): N 121.410 121.410 121.987 -0.577 RESID 79 (T): HA 3.844 3.844 3.990 -0.146 RESID 79 (T): C 176.650 176.650 176.079 0.571 RESID 79 (T): CA 65.310 65.310 66.034 -0.724 RESID 79 (T): CB 68.770 68.770 68.575 0.195 RESID 79 (T): H 9.131 9.131 8.777 0.354 RESID 80 (S): N 114.950 114.950 117.837 -2.887 RESID 80 (S): HA 4.296 4.296 4.289 0.007 RESID 80 (S): C 175.280 175.280 175.159 0.121 RESID 80 (S): CA 59.640 59.640 61.152 -1.512 RESID 80 (S): CB 63.090 63.090 63.289 -0.199 RESID 80 (S): H 8.374 8.374 8.457 -0.083 RESID 81 (A): N 124.730 124.730 120.562 4.168 RESID 81 (A): HA 4.212 4.212 4.305 -0.093 RESID 81 (A): C 178.240 178.240 176.874 1.366 RESID 81 (A): CA 53.230 53.230 52.386 0.844 RESID 81 (A): CB 18.700 18.700 19.446 -0.746 RESID 81 (A): H 7.915 7.915 7.860 0.055 RESID 82 (Y): N 118.210 118.210 116.934 1.276 RESID 82 (Y): HA 4.391 4.391 4.374 0.017 RESID 82 (Y): C 175.840 175.840 175.635 0.205 RESID 82 (Y): CA 58.410 58.410 59.821 -1.411 RESID 82 (Y): CB 38.880 38.880 39.644 -0.764 RESID 82 (Y): H 7.761 7.761 7.677 0.084 RESID 83 (A): N 124.170 124.170 120.437 3.733 RESID 83 (A): HA 4.229 4.229 3.959 0.270 RESID 83 (A): C 177.310 177.310 178.213 -0.903 RESID 83 (A): CA 52.310 52.310 53.502 -1.192 RESID 83 (A): CB 19.650 19.650 18.446 1.204 RESID 83 (A): H 7.758 7.758 7.781 -0.023 RESID 84 (D): N 119.930 119.930 117.537 2.393 RESID 84 (D): HA 4.580 4.580 4.604 -0.024 RESID 84 (D): C 176.440 176.440 175.999 0.441 RESID 84 (D): CA 54.280 54.280 55.377 -1.097 RESID 84 (D): CB 41.360 41.360 41.669 -0.309 RESID 84 (D): H 8.095 8.095 7.796 0.299 RESID 85 (D): N 120.680 120.680 116.982 3.698 RESID 85 (D): HA 4.599 4.599 4.685 -0.086 RESID 85 (D): C 176.470 176.470 174.905 1.565 RESID 85 (D): CA 54.280 54.280 52.872 1.408 RESID 85 (D): CB 41.340 41.340 43.225 -1.885 RESID 85 (D): H 8.211 8.211 7.269 0.942 RESID 86 (D): N 120.940 120.940 119.730 1.210 RESID 86 (D): HA 4.602 4.602 4.692 -0.090 RESID 86 (D): C 176.960 176.960 175.693 1.267 RESID 86 (D): CA 54.540 54.540 53.799 0.741 RESID 86 (D): CB 41.300 41.300 40.083 1.217 RESID 86 (D): H 8.284 8.284 8.470 -0.186 RESID 87 (E): N 121.200 121.200 124.439 -3.239 RESID 87 (E): HA 4.329 4.329 4.132 0.197 RESID 87 (E): C 177.110 177.110 176.116 0.994 RESID 87 (E): CA 56.740 56.740 57.498 -0.757 RESID 87 (E): CB 30.010 30.010 30.181 -0.171 RESID 87 (E): H 8.341 8.341 8.335 0.006 RESID 88 (S): N 117.100 117.100 116.289 0.811 RESID 88 (S): HA 4.467 4.467 4.661 -0.194 RESID 88 (S): C 174.200 174.200 174.167 0.033 RESID 88 (S): CA 58.590 58.590 58.177 0.413 RESID 88 (S): CB 63.930 63.930 64.157 -0.227 RESID 88 (S): H 8.331 8.331 8.295 0.036 N HA C CA CB H RESID 13 (E): -0.680 -0.169 1.436 1.513 0.235 0.239 RESID 14 (N): -4.522 -0.229 1.087 0.845 -1.361 0.048 RESID 15 (L): -1.298 -0.452 1.418 1.327 -1.172 -0.433 RESID 16 (Y): -6.061 -0.261 2.084 0.985 -0.017 -0.295 RESID 17 (F): -2.599 -0.246 0.503 0.269 -0.744 -0.310 RESID 18 (Q): -1.793 -0.453 0.271 1.315 -2.273 -0.533 RESID 19 (G): 0.505 ----- 0.068 0.202 ----- -0.578 RESID 21 (M): -0.818 -0.651 -0.070 1.407 2.883 -0.896 RESID 22 (A): -3.012 -0.383 0.932 -0.240 0.272 -0.539 RESID 23 (W): -0.636 -0.344 1.298 1.139 -0.551 -0.029 RESID 24 (K): 3.485 0.090 -0.559 0.492 0.093 -0.178 RESID 25 (D): -1.171 -0.130 1.350 0.771 2.105 -0.566 RESID 26 (C): -2.981 0.426 1.942 -6.373 7.683 0.173 RESID 27 (I): 0.473 0.064 1.496 0.301 -1.251 -0.101 RESID 28 (I): -0.389 0.324 0.932 -0.238 0.684 0.173 RESID 29 (Q): -1.476 0.189 -0.779 0.111 1.036 0.001 RESID 30 (R): -2.849 0.360 -0.501 -1.136 2.492 -0.414 RESID 31 (Y): 1.456 0.072 0.950 0.029 0.052 0.247 RESID 32 (K): -0.299 -0.247 -0.576 1.924 2.507 0.021 RESID 33 (D): -0.099 -0.063 0.049 0.475 -0.279 -0.006 RESID 34 (G): -0.100 ----- 0.013 0.709 ----- 0.195 RESID 35 (D): -0.244 0.138 1.086 -0.144 0.386 -0.062 RESID 36 (V): 0.008 0.137 0.340 1.216 -0.562 0.251 RESID 37 (N): -0.691 0.128 -0.065 -0.018 1.962 0.260 RESID 38 (N): -3.156 -0.105 -0.376 0.686 2.252 -0.117 RESID 39 (I): -3.765 0.524 -1.318 0.224 1.954 -0.327 RESID 40 (Y): -3.361 -0.049 0.153 -0.511 -0.841 0.463 RESID 41 (T): -1.989 0.491 -0.228 -1.950 1.563 0.335 RESID 42 (A): -3.828 -0.377 0.734 0.780 1.267 -1.084 RESID 43 (N): 1.999 0.159 -1.218 -1.901 -0.458 -0.008 RESID 44 (R): -7.081 -0.209 2.281 0.396 2.292 0.260 RESID 45 (N): 0.190 0.141 0.897 0.317 -0.414 -0.793 RESID 46 (E): -1.303 -0.115 0.029 0.231 -0.409 -0.469 RESID 47 (E): -4.248 0.033 0.205 -1.113 1.942 -0.540 RESID 48 (I): -0.806 0.106 -0.470 0.101 1.139 0.256 RESID 49 (T): -0.707 -0.091 1.118 -0.723 -0.658 0.053 RESID 50 (I): 1.811 -0.452 -0.353 0.202 0.183 -0.279 RESID 51 (E): -4.962 -0.313 0.429 0.759 -1.763 -0.272 RESID 52 (E): 7.589 0.314 0.882 -0.943 1.407 -1.396 RESID 53 (Y): 3.352 0.223 0.093 -0.254 0.447 0.615 RESID 54 (K): -3.450 -0.165 1.204 0.259 -0.128 -0.401 RESID 55 (V): -1.433 0.045 -0.151 -0.045 1.242 0.036 RESID 56 (F): -1.617 -0.338 0.169 2.187 0.404 -0.239 RESID 57 (V): 1.011 0.066 0.929 0.394 -0.244 -0.992 RESID 58 (N): -1.093 0.331 1.141 -0.133 -1.719 -0.235 RESID 59 (E): -5.677 -0.050 -0.676 -0.397 -0.185 -0.118 RESID 60 (A): 3.065 0.399 -0.650 -0.982 -0.198 0.009 RESID 61 (C): -6.821 -0.072 -0.221 -4.529 7.765 0.135 RESID 62 (H): -4.470 0.207 0.104 -1.071 -3.033 0.366 RESID 63 (P): ----- 0.329 0.909 -0.485 -0.446 ----- RESID 64 (Y): -1.390 -0.389 0.774 1.071 0.595 -0.080 RESID 65 (P): ----- -0.332 -1.852 0.281 1.059 ----- RESID 66 (V): -4.102 0.038 -1.104 0.124 0.854 -0.554 RESID 67 (I): -2.498 -0.032 0.929 -1.057 0.756 -0.330 RESID 68 (L): -2.861 -0.147 0.920 0.312 -1.065 -0.053 RESID 69 (P): ----- 0.038 -0.284 0.133 0.172 ----- RESID 70 (D): -4.251 0.069 1.329 -0.829 -1.762 -0.687 RESID 71 (K): -6.770 -0.283 1.468 1.652 -3.920 0.332 RESID 72 (S): 1.402 -0.271 -1.613 1.743 -0.874 0.469 RESID 73 (V): -7.082 0.772 1.812 -0.865 3.664 -0.575 RESID 74 (L): -4.798 0.409 0.254 -0.952 1.514 0.651 RESID 75 (S): -5.842 -0.123 0.224 0.005 0.168 -0.380 RESID 76 (G): 0.879 ----- 0.138 1.268 ----- 0.434 RESID 77 (D): -4.449 -0.260 0.969 -0.248 -0.634 -0.512 RESID 78 (F): 3.357 0.477 1.000 -0.127 0.307 0.584 RESID 79 (T): -0.577 -0.146 0.571 -0.724 0.195 0.354 RESID 80 (S): -2.887 0.007 0.121 -1.512 -0.199 -0.083 RESID 81 (A): 4.168 -0.093 1.366 0.844 -0.746 0.055 RESID 82 (Y): 1.276 0.017 0.205 -1.411 -0.764 0.084 RESID 83 (A): 3.733 0.270 -0.903 -1.192 1.204 -0.023 RESID 84 (D): 2.393 -0.024 0.441 -1.097 -0.309 0.299 RESID 85 (D): 3.698 -0.086 1.565 1.408 -1.885 0.942 RESID 86 (D): 1.210 -0.090 1.267 0.741 1.217 -0.186 RESID 87 (E): -3.239 0.197 0.994 -0.757 -0.171 0.006 RESID 88 (S): 0.811 -0.194 0.033 0.413 -0.227 0.036 DATA CS_STAT_INFO N RMS: 3.271 ppm Count: 73 Average Difference: 1.279 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 79 Average Difference: -0.001 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 76 Average Difference: -0.409 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 76 Average Difference: 0.032 +/- 1.285 ppm DATA CS_STAT_INFO CB RMS: 1.863 ppm Count: 73 Average Difference: -0.360 +/- 1.840 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 73 Average Difference: 0.100 +/- 0.427 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 120.303 0.047 RESID 12 (R): HA 4.270 4.270 4.526 -0.256 RESID 12 (R): C 177.000 177.000 176.355 0.645 RESID 12 (R): CA 56.540 56.540 55.989 0.551 RESID 12 (R): CB 30.550 30.550 32.008 -1.458 RESID 12 (R): H 8.158 8.158 8.622 -0.464 RESID 13 (E): N 120.740 120.740 122.002 -1.262 RESID 13 (E): HA 4.180 4.180 4.617 -0.437 RESID 13 (E): C 176.890 176.890 174.951 1.939 RESID 13 (E): CA 57.510 57.510 55.979 1.531 RESID 13 (E): CB 29.480 29.480 30.239 -0.759 RESID 13 (E): H 8.623 8.623 8.434 0.189 RESID 14 (N): N 118.460 118.460 120.528 -2.068 RESID 14 (N): HA 4.697 4.697 4.839 -0.142 RESID 14 (N): C 175.760 175.760 175.076 0.684 RESID 14 (N): CA 53.640 53.640 53.312 0.327 RESID 14 (N): CB 38.780 38.780 39.352 -0.572 RESID 14 (N): H 8.281 8.281 8.422 -0.141 RESID 15 (L): N 121.630 121.630 121.797 -0.167 RESID 15 (L): HA 4.174 4.174 4.578 -0.404 RESID 15 (L): C 177.510 177.510 176.478 1.032 RESID 15 (L): CA 55.820 55.820 54.010 1.810 RESID 15 (L): CB 42.230 42.230 44.181 -1.950 RESID 15 (L): H 7.987 7.987 8.293 -0.306 RESID 16 (Y): N 118.950 118.950 125.638 -6.688 RESID 16 (Y): HA 4.445 4.445 4.183 0.262 RESID 16 (Y): C 176.240 176.240 175.712 0.528 RESID 16 (Y): CA 58.180 58.180 58.784 -0.604 RESID 16 (Y): CB 38.540 38.540 37.089 1.451 RESID 16 (Y): H 7.930 7.930 8.701 -0.771 RESID 17 (F): N 120.450 120.450 119.824 0.626 RESID 17 (F): HA 4.500 4.500 4.023 0.477 RESID 17 (F): C 176.000 176.000 174.097 1.903 RESID 17 (F): CA 57.820 57.820 59.235 -1.415 RESID 17 (F): CB 39.290 39.290 36.967 2.323 RESID 17 (F): H 7.905 7.905 7.833 0.072 RESID 18 (Q): N 121.060 121.060 118.771 2.289 RESID 18 (Q): HA 4.202 4.202 4.520 -0.318 RESID 18 (Q): C 176.650 176.650 175.872 0.778 RESID 18 (Q): CA 56.130 56.130 54.745 1.385 RESID 18 (Q): CB 28.920 28.920 29.295 -0.375 RESID 18 (Q): H 8.108 8.108 8.060 0.048 RESID 19 (G): N 108.550 108.550 108.910 -0.360 RESID 19 (G): C 174.300 174.300 173.595 0.705 RESID 19 (G): CA 45.480 45.480 45.227 0.253 RESID 19 (G): H 7.992 7.992 7.761 0.231 RESID 21 (M): N 120.770 120.770 125.696 -4.926 RESID 21 (M): HA 4.209 4.209 4.750 -0.541 RESID 21 (M): C 175.130 175.130 174.845 0.285 RESID 21 (M): CA 55.080 55.080 53.257 1.823 RESID 21 (M): CB 32.990 32.990 29.577 3.413 RESID 21 (M): H 7.862 7.862 8.232 -0.370 RESID 22 (A): N 125.190 125.190 127.979 -2.789 RESID 22 (A): HA 4.295 4.295 4.692 -0.397 RESID 22 (A): C 177.160 177.160 176.615 0.545 RESID 22 (A): CA 51.430 51.430 51.742 -0.312 RESID 22 (A): CB 18.380 18.380 18.337 0.043 RESID 22 (A): H 8.020 8.020 8.313 -0.293 RESID 23 (W): N 121.410 121.410 123.824 -2.414 RESID 23 (W): HA 4.700 4.700 4.985 -0.285 RESID 23 (W): C 177.300 177.300 175.963 1.337 RESID 23 (W): CA 57.330 57.330 56.096 1.234 RESID 23 (W): CB 30.760 30.760 31.039 -0.279 RESID 23 (W): H 7.831 7.831 7.983 -0.152 RESID 24 (K): N 123.240 123.240 120.101 3.139 RESID 24 (K): HA 4.672 4.672 4.536 0.136 RESID 24 (K): C 177.240 177.240 178.009 -0.769 RESID 24 (K): CA 55.310 55.310 55.611 -0.301 RESID 24 (K): CB 33.570 33.570 33.865 -0.295 RESID 24 (K): H 8.127 8.127 8.173 -0.046 RESID 25 (D): N 119.330 119.330 120.788 -1.458 RESID 25 (D): HA 4.509 4.509 4.773 -0.264 RESID 25 (D): C 177.380 177.380 176.165 1.215 RESID 25 (D): CA 58.600 58.600 57.545 1.055 RESID 25 (D): CB 43.580 43.580 41.773 1.807 RESID 25 (D): H 8.268 8.268 8.643 -0.375 RESID 26 (C): N 113.790 113.790 116.887 -3.097 RESID 26 (C): HA 5.446 5.446 5.053 0.393 RESID 26 (C): C 175.350 175.350 173.331 2.019 RESID 26 (C): CA 52.180 52.180 58.344 -6.164 RESID 26 (C): CB 38.460 38.460 30.626 7.834 RESID 26 (C): H 8.859 8.859 8.619 0.240 RESID 27 (I): N 123.520 123.520 123.358 0.162 RESID 27 (I): HA 4.655 4.655 4.616 0.039 RESID 27 (I): C 174.910 174.910 173.323 1.587 RESID 27 (I): CA 60.080 60.080 59.652 0.428 RESID 27 (I): CB 40.130 40.130 41.665 -1.535 RESID 27 (I): H 9.092 9.092 9.195 -0.103 RESID 28 (I): N 128.950 128.950 129.257 -0.307 RESID 28 (I): HA 5.081 5.081 4.776 0.305 RESID 28 (I): C 175.610 175.610 174.667 0.943 RESID 28 (I): CA 57.920 57.920 58.265 -0.345 RESID 28 (I): CB 38.860 38.860 38.235 0.625 RESID 28 (I): H 9.102 9.102 8.997 0.105 RESID 29 (Q): N 125.250 125.250 126.484 -1.234 RESID 29 (Q): HA 4.767 4.767 4.729 0.038 RESID 29 (Q): C 173.960 173.960 174.903 -0.943 RESID 29 (Q): CA 55.150 55.150 54.988 0.162 RESID 29 (Q): CB 31.780 31.780 31.375 0.405 RESID 29 (Q): H 9.207 9.207 9.297 -0.090 RESID 30 (R): N 122.860 122.860 125.613 -2.753 RESID 30 (R): HA 5.352 5.352 4.947 0.405 RESID 30 (R): C 174.370 174.370 175.151 -0.781 RESID 30 (R): CA 53.970 53.970 55.520 -1.550 RESID 30 (R): CB 34.690 34.690 31.872 2.818 RESID 30 (R): H 8.345 8.345 8.939 -0.594 RESID 31 (Y): N 129.000 129.000 127.437 1.563 RESID 31 (Y): HA 5.082 5.082 5.175 -0.093 RESID 31 (Y): C 176.100 176.100 175.117 0.983 RESID 31 (Y): CA 57.150 57.150 57.388 -0.238 RESID 31 (Y): CB 40.840 40.840 40.913 -0.073 RESID 31 (Y): H 10.000 10.000 9.767 0.233 RESID 32 (K): N 123.100 123.100 121.988 1.112 RESID 32 (K): HA 4.541 4.541 4.736 -0.195 RESID 32 (K): C 175.920 175.920 175.617 0.303 RESID 32 (K): CA 56.330 56.330 55.128 1.202 RESID 32 (K): CB 35.680 35.680 35.260 0.420 RESID 32 (K): H 8.819 8.819 9.125 -0.306 RESID 33 (D): N 125.570 125.570 127.744 -2.174 RESID 33 (D): HA 4.311 4.311 4.388 -0.077 RESID 33 (D): C 176.370 176.370 176.457 -0.087 RESID 33 (D): CA 55.850 55.850 55.663 0.187 RESID 33 (D): CB 39.770 39.770 39.815 -0.045 RESID 33 (D): H 9.108 9.108 9.475 -0.367 RESID 34 (G): N 104.450 104.450 104.880 -0.430 RESID 34 (G): C 173.610 173.610 174.100 -0.490 RESID 34 (G): CA 45.660 45.660 45.329 0.331 RESID 34 (G): H 8.576 8.576 8.715 -0.139 RESID 35 (D): N 119.510 119.510 120.346 -0.836 RESID 35 (D): HA 5.075 5.075 4.729 0.346 RESID 35 (D): C 175.890 175.890 174.407 1.483 RESID 35 (D): CA 52.610 52.610 52.358 0.253 RESID 35 (D): CB 43.860 43.860 44.004 -0.144 RESID 35 (D): H 7.727 7.727 7.696 0.031 RESID 36 (V): N 122.140 122.140 119.724 2.416 RESID 36 (V): HA 3.673 3.673 3.426 0.247 RESID 36 (V): C 175.940 175.940 174.723 1.217 RESID 36 (V): CA 63.640 63.640 62.571 1.069 RESID 36 (V): CB 31.510 31.510 32.437 -0.927 RESID 36 (V): H 8.709 8.709 7.952 0.757 RESID 37 (N): N 127.390 127.390 128.052 -0.662 RESID 37 (N): HA 4.781 4.781 4.646 0.135 RESID 37 (N): C 174.940 174.940 175.101 -0.161 RESID 37 (N): CA 53.900 53.900 53.809 0.091 RESID 37 (N): CB 41.840 41.840 40.016 1.825 RESID 37 (N): H 9.259 9.259 9.096 0.163 RESID 38 (N): N 115.230 115.230 117.445 -2.215 RESID 38 (N): HA 4.694 4.694 4.932 -0.238 RESID 38 (N): C 172.760 172.760 173.050 -0.290 RESID 38 (N): CA 52.640 52.640 51.799 0.841 RESID 38 (N): CB 43.820 43.820 41.844 1.976 RESID 38 (N): H 7.836 7.836 8.100 -0.264 RESID 39 (I): N 117.770 117.770 120.245 -2.475 RESID 39 (I): HA 4.747 4.747 4.267 0.480 RESID 39 (I): C 173.850 173.850 175.305 -1.455 RESID 39 (I): CA 59.720 59.720 59.695 0.025 RESID 39 (I): CB 40.800 40.800 39.279 1.521 RESID 39 (I): H 7.927 7.927 8.220 -0.293 RESID 40 (Y): N 122.940 122.940 125.485 -2.545 RESID 40 (Y): HA 4.828 4.828 4.901 -0.073 RESID 40 (Y): C 174.790 174.790 174.250 0.540 RESID 40 (Y): CA 55.620 55.620 56.960 -1.340 RESID 40 (Y): CB 41.480 41.480 42.794 -1.314 RESID 40 (Y): H 9.170 9.170 8.743 0.427 RESID 41 (T): N 113.390 113.390 114.886 -1.496 RESID 41 (T): HA 5.329 5.329 4.880 0.449 RESID 41 (T): C 172.180 172.180 172.147 0.033 RESID 41 (T): CA 59.080 59.080 61.137 -2.057 RESID 41 (T): CB 72.020 72.020 70.367 1.653 RESID 41 (T): H 8.675 8.675 8.451 0.224 RESID 42 (A): N 124.640 124.640 126.687 -2.047 RESID 42 (A): HA 4.477 4.477 5.142 -0.665 RESID 42 (A): C 175.610 175.610 175.314 0.296 RESID 42 (A): CA 51.360 51.360 50.077 1.283 RESID 42 (A): CB 24.130 24.130 23.056 1.074 RESID 42 (A): H 7.974 7.974 9.081 -1.107 RESID 43 (N): N 120.450 120.450 119.667 0.783 RESID 43 (N): HA 5.063 5.063 4.937 0.126 RESID 43 (N): C 173.950 173.950 175.324 -1.374 RESID 43 (N): CA 51.510 51.510 52.709 -1.199 RESID 43 (N): CB 39.340 39.340 40.132 -0.792 RESID 43 (N): H 9.139 9.139 9.007 0.132 RESID 44 (R): N 115.130 115.130 120.810 -5.680 RESID 44 (R): HA 3.639 3.639 3.953 -0.314 RESID 44 (R): C 178.050 178.050 175.304 2.746 RESID 44 (R): CA 57.180 57.180 56.774 0.406 RESID 44 (R): CB 31.960 31.960 28.971 2.989 RESID 44 (R): H 8.532 8.532 8.535 -0.003 RESID 45 (N): N 118.470 118.470 118.524 -0.054 RESID 45 (N): HA 4.425 4.425 4.388 0.037 RESID 45 (N): C 174.380 174.380 173.861 0.519 RESID 45 (N): CA 54.540 54.540 54.094 0.445 RESID 45 (N): CB 36.530 36.530 37.166 -0.636 RESID 45 (N): H 7.821 7.821 8.508 -0.687 RESID 46 (E): N 118.810 118.810 119.910 -1.100 RESID 46 (E): HA 4.592 4.592 4.701 -0.109 RESID 46 (E): C 174.330 174.330 174.181 0.149 RESID 46 (E): CA 55.310 55.310 55.135 0.175 RESID 46 (E): CB 33.380 33.380 33.395 -0.015 RESID 46 (E): H 7.505 7.505 8.077 -0.572 RESID 47 (E): N 122.760 122.760 126.038 -3.278 RESID 47 (E): HA 5.284 5.284 5.404 -0.120 RESID 47 (E): C 176.870 176.870 176.598 0.272 RESID 47 (E): CA 54.690 54.690 55.756 -1.066 RESID 47 (E): CB 32.040 32.040 30.277 1.763 RESID 47 (E): H 8.353 8.353 8.778 -0.425 RESID 48 (I): N 121.000 121.000 119.634 1.366 RESID 48 (I): HA 4.782 4.782 4.635 0.147 RESID 48 (I): C 174.560 174.560 174.501 0.059 RESID 48 (I): CA 59.590 59.590 58.744 0.846 RESID 48 (I): CB 41.310 41.310 40.584 0.726 RESID 48 (I): H 9.274 9.274 9.024 0.250 RESID 49 (T): N 115.490 115.490 115.914 -0.424 RESID 49 (T): HA 4.994 4.994 4.935 0.059 RESID 49 (T): C 174.710 174.710 173.553 1.157 RESID 49 (T): CA 61.030 61.030 61.651 -0.621 RESID 49 (T): CB 70.020 70.020 70.768 -0.748 RESID 49 (T): H 8.118 8.118 8.174 -0.056 RESID 50 (I): N 128.130 128.130 125.815 2.315 RESID 50 (I): HA 3.700 3.700 3.975 -0.275 RESID 50 (I): C 175.000 175.000 175.139 -0.139 RESID 50 (I): CA 60.900 60.900 60.371 0.529 RESID 50 (I): CB 39.580 39.580 38.725 0.855 RESID 50 (I): H 8.805 8.805 9.034 -0.229 RESID 51 (E): N 123.510 123.510 127.043 -3.533 RESID 51 (E): HA 3.604 3.604 3.758 -0.154 RESID 51 (E): C 175.570 175.570 174.799 0.771 RESID 51 (E): CA 58.490 58.490 57.224 1.266 RESID 51 (E): CB 26.490 26.490 28.104 -1.614 RESID 51 (E): H 8.829 8.829 9.048 -0.219 RESID 52 (E): N 117.480 117.480 110.241 7.239 RESID 52 (E): HA 4.121 4.121 3.849 0.272 RESID 52 (E): C 176.020 176.020 175.255 0.765 RESID 52 (E): CA 56.590 56.590 57.396 -0.806 RESID 52 (E): CB 29.040 29.040 28.270 0.770 RESID 52 (E): H 7.161 7.161 8.437 -1.276 RESID 53 (Y): N 122.990 122.990 119.394 3.596 RESID 53 (Y): HA 4.764 4.764 4.595 0.169 RESID 53 (Y): C 175.260 175.260 174.986 0.274 RESID 53 (Y): CA 56.180 56.180 55.525 0.655 RESID 53 (Y): CB 39.050 39.050 38.356 0.694 RESID 53 (Y): H 8.352 8.352 7.748 0.604 RESID 54 (K): N 122.720 122.720 125.456 -2.736 RESID 54 (K): HA 4.765 4.765 4.745 0.020 RESID 54 (K): C 176.810 176.810 175.772 1.038 RESID 54 (K): CA 55.770 55.770 55.902 -0.132 RESID 54 (K): CB 32.990 32.990 32.889 0.102 RESID 54 (K): H 8.328 8.328 8.751 -0.423 RESID 55 (V): N 125.310 125.310 126.811 -1.501 RESID 55 (V): HA 4.551 4.551 4.566 -0.015 RESID 55 (V): C 173.980 173.980 174.165 -0.185 RESID 55 (V): CA 60.950 60.950 60.593 0.357 RESID 55 (V): CB 35.710 35.710 34.059 1.651 RESID 55 (V): H 8.924 8.924 9.025 -0.101 RESID 56 (F): N 127.450 127.450 129.317 -1.867 RESID 56 (F): HA 4.918 4.918 5.270 -0.352 RESID 56 (F): C 174.240 174.240 173.834 0.406 RESID 56 (F): CA 57.310 57.310 55.180 2.130 RESID 56 (F): CB 41.680 41.680 41.310 0.370 RESID 56 (F): H 9.064 9.064 9.172 -0.108 RESID 57 (V): N 130.280 130.280 128.709 1.571 RESID 57 (V): HA 4.068 4.068 4.147 -0.079 RESID 57 (V): C 175.310 175.310 174.343 0.967 RESID 57 (V): CA 61.770 61.770 60.968 0.802 RESID 57 (V): CB 31.720 31.720 32.712 -0.992 RESID 57 (V): H 7.908 7.908 8.833 -0.925 RESID 58 (N): N 124.480 124.480 125.258 -0.778 RESID 58 (N): HA 4.597 4.597 4.393 0.204 RESID 58 (N): C 177.610 177.610 176.651 0.959 RESID 58 (N): CA 51.560 51.560 51.818 -0.258 RESID 58 (N): CB 38.890 38.890 40.702 -1.812 RESID 58 (N): H 7.886 7.886 8.206 -0.320 RESID 59 (E): N 115.500 115.500 119.766 -4.266 RESID 59 (E): HA 3.945 3.945 4.027 -0.082 RESID 59 (E): C 175.740 175.740 175.956 -0.216 RESID 59 (E): CA 58.570 58.570 58.825 -0.256 RESID 59 (E): CB 28.850 28.850 29.358 -0.508 RESID 59 (E): H 8.585 8.585 8.718 -0.133 RESID 60 (A): N 123.070 123.070 119.097 3.973 RESID 60 (A): HA 4.708 4.708 4.426 0.282 RESID 60 (A): C 175.810 175.810 176.505 -0.695 RESID 60 (A): CA 50.560 50.560 51.382 -0.822 RESID 60 (A): CB 18.390 18.390 18.643 -0.253 RESID 60 (A): H 7.730 7.730 7.849 -0.119 RESID 61 (C): N 107.570 107.570 114.333 -6.763 RESID 61 (C): HA 3.784 3.784 3.904 -0.120 RESID 61 (C): C 172.820 172.820 173.128 -0.308 RESID 61 (C): CA 54.720 54.720 59.065 -4.345 RESID 61 (C): CB 31.330 31.330 23.620 7.710 RESID 61 (C): H 7.729 7.729 7.444 0.285 RESID 62 (H): N 115.360 115.360 119.872 -4.512 RESID 62 (H): HA 5.011 5.011 4.753 0.258 RESID 62 (H): C 172.730 172.730 172.867 -0.137 RESID 62 (H): CA 52.560 52.560 53.678 -1.118 RESID 62 (H): CB 29.740 29.740 32.511 -2.771 RESID 62 (H): H 7.800 7.800 7.584 0.216 RESID 63 (P): HA 5.142 5.142 4.654 0.488 RESID 63 (P): C 175.740 175.740 174.887 0.853 RESID 63 (P): CA 61.440 61.440 62.244 -0.804 RESID 63 (P): CB 32.460 32.460 32.689 -0.229 RESID 64 (Y): N 118.700 118.700 120.749 -2.049 RESID 64 (Y): HA 4.476 4.476 4.898 -0.422 RESID 64 (Y): C 174.610 174.610 173.820 0.790 RESID 64 (Y): CA 56.690 56.690 55.606 1.084 RESID 64 (Y): CB 41.930 41.930 41.424 0.506 RESID 64 (Y): H 8.805 8.805 8.938 -0.133 RESID 65 (P): HA 4.481 4.481 4.842 -0.361 RESID 65 (P): C 173.360 173.360 175.603 -2.243 RESID 65 (P): CA 62.750 62.750 62.793 -0.043 RESID 65 (P): CB 34.420 34.420 33.289 1.131 RESID 66 (V): N 113.010 113.010 117.555 -4.545 RESID 66 (V): HA 3.847 3.847 3.790 0.057 RESID 66 (V): C 175.210 175.210 176.177 -0.967 RESID 66 (V): CA 63.900 63.900 63.926 -0.026 RESID 66 (V): CB 32.870 32.870 31.989 0.881 RESID 66 (V): H 7.680 7.680 8.222 -0.542 RESID 67 (I): N 116.180 116.180 118.903 -2.723 RESID 67 (I): HA 4.832 4.832 4.872 -0.040 RESID 67 (I): C 176.980 176.980 176.100 0.880 RESID 67 (I): CA 58.900 58.900 60.032 -1.132 RESID 67 (I): CB 39.170 39.170 38.088 1.082 RESID 67 (I): H 7.227 7.227 7.545 -0.318 RESID 68 (L): N 126.140 126.140 129.096 -2.956 RESID 68 (L): HA 4.341 4.341 4.433 -0.092 RESID 68 (L): C 178.170 178.170 177.256 0.914 RESID 68 (L): CA 53.050 53.050 52.797 0.253 RESID 68 (L): CB 40.450 40.450 41.555 -1.105 RESID 68 (L): H 8.492 8.492 8.582 -0.090 RESID 69 (P): HA 4.237 4.237 4.236 0.001 RESID 69 (P): C 176.490 176.490 176.608 -0.118 RESID 69 (P): CA 65.130 65.130 64.840 0.290 RESID 69 (P): CB 31.700 31.700 31.509 0.191 RESID 70 (D): N 113.540 113.540 117.752 -4.212 RESID 70 (D): HA 4.538 4.538 4.551 -0.013 RESID 70 (D): C 176.690 176.690 175.948 0.742 RESID 70 (D): CA 53.100 53.100 53.388 -0.288 RESID 70 (D): CB 39.400 39.400 41.060 -1.660 RESID 70 (D): H 7.138 7.138 7.960 -0.822 RESID 71 (K): N 111.520 111.520 118.306 -6.786 RESID 71 (K): HA 3.641 3.641 3.988 -0.347 RESID 71 (K): C 176.130 176.130 174.574 1.556 RESID 71 (K): CA 58.540 58.540 56.826 1.714 RESID 71 (K): CB 26.530 26.530 30.528 -3.998 RESID 71 (K): H 8.417 8.417 7.987 0.430 RESID 72 (S): N 117.210 117.210 113.550 3.660 RESID 72 (S): HA 4.725 4.725 4.626 0.099 RESID 72 (S): C 172.220 172.220 174.556 -2.336 RESID 72 (S): CA 59.360 59.360 58.601 0.759 RESID 72 (S): CB 63.970 63.970 64.091 -0.121 RESID 72 (S): H 8.224 8.224 7.581 0.643 RESID 73 (V): N 119.690 119.690 126.152 -6.462 RESID 73 (V): HA 4.897 4.897 4.193 0.704 RESID 73 (V): C 176.110 176.110 174.518 1.592 RESID 73 (V): CA 61.030 61.030 61.873 -0.843 RESID 73 (V): CB 35.230 35.230 31.473 3.757 RESID 73 (V): H 8.652 8.652 9.130 -0.478 RESID 74 (L): N 125.700 125.700 130.879 -5.179 RESID 74 (L): HA 5.653 5.653 5.092 0.561 RESID 74 (L): C 176.930 176.930 176.398 0.532 RESID 74 (L): CA 52.900 52.900 53.998 -1.098 RESID 74 (L): CB 45.120 45.120 42.746 2.374 RESID 74 (L): H 9.384 9.384 8.844 0.540 RESID 75 (S): N 113.950 113.950 120.931 -6.981 RESID 75 (S): HA 4.643 4.643 4.719 -0.076 RESID 75 (S): C 173.860 173.860 173.619 0.241 RESID 75 (S): CA 56.870 56.870 56.699 0.171 RESID 75 (S): CB 65.770 65.770 65.443 0.327 RESID 75 (S): H 8.779 8.779 9.170 -0.391 RESID 76 (G): N 112.190 112.190 110.697 1.493 RESID 76 (G): C 172.910 172.910 172.793 0.117 RESID 76 (G): CA 45.230 45.230 43.790 1.440 RESID 76 (G): H 8.964 8.964 8.661 0.303 RESID 77 (D): N 117.990 117.990 121.295 -3.305 RESID 77 (D): HA 4.657 4.657 4.838 -0.181 RESID 77 (D): C 175.280 175.280 174.264 1.016 RESID 77 (D): CA 52.130 52.130 52.611 -0.481 RESID 77 (D): CB 44.440 44.440 44.411 0.029 RESID 77 (D): H 8.510 8.510 8.735 -0.225 RESID 78 (F): N 121.600 121.600 117.544 4.056 RESID 78 (F): HA 5.148 5.148 4.664 0.484 RESID 78 (F): C 178.580 178.580 177.542 1.038 RESID 78 (F): CA 58.360 58.360 58.994 -0.634 RESID 78 (F): CB 40.100 40.100 39.466 0.634 RESID 78 (F): H 9.561 9.561 8.913 0.648 RESID 79 (T): N 121.410 121.410 121.925 -0.515 RESID 79 (T): HA 3.844 3.844 4.058 -0.214 RESID 79 (T): C 176.650 176.650 176.764 -0.114 RESID 79 (T): CA 65.310 65.310 66.246 -0.936 RESID 79 (T): CB 68.770 68.770 68.723 0.047 RESID 79 (T): H 9.131 9.131 8.822 0.309 RESID 80 (S): N 114.950 114.950 118.355 -3.405 RESID 80 (S): HA 4.296 4.296 4.244 0.052 RESID 80 (S): C 175.280 175.280 174.851 0.429 RESID 80 (S): CA 59.640 59.640 61.129 -1.489 RESID 80 (S): CB 63.090 63.090 62.806 0.284 RESID 80 (S): H 8.374 8.374 8.499 -0.125 RESID 81 (A): N 124.730 124.730 120.161 4.569 RESID 81 (A): HA 4.212 4.212 4.536 -0.324 RESID 81 (A): C 178.240 178.240 176.529 1.711 RESID 81 (A): CA 53.230 53.230 52.457 0.773 RESID 81 (A): CB 18.700 18.700 19.600 -0.900 RESID 81 (A): H 7.915 7.915 7.808 0.107 RESID 82 (Y): N 118.210 118.210 118.176 0.034 RESID 82 (Y): HA 4.391 4.391 4.626 -0.235 RESID 82 (Y): C 175.840 175.840 176.625 -0.785 RESID 82 (Y): CA 58.410 58.410 59.199 -0.789 RESID 82 (Y): CB 38.880 38.880 40.009 -1.129 RESID 82 (Y): H 7.761 7.761 8.041 -0.280 RESID 83 (A): N 124.170 124.170 121.499 2.671 RESID 83 (A): HA 4.229 4.229 4.298 -0.069 RESID 83 (A): C 177.310 177.310 177.689 -0.379 RESID 83 (A): CA 52.310 52.310 52.046 0.264 RESID 83 (A): CB 19.650 19.650 17.681 1.969 RESID 83 (A): H 7.758 7.758 7.885 -0.127 RESID 84 (D): N 119.930 119.930 119.119 0.811 RESID 84 (D): HA 4.580 4.580 4.405 0.175 RESID 84 (D): C 176.440 176.440 175.524 0.916 RESID 84 (D): CA 54.280 54.280 55.649 -1.369 RESID 84 (D): CB 41.360 41.360 41.389 -0.029 RESID 84 (D): H 8.095 8.095 7.686 0.409 RESID 85 (D): N 120.680 120.680 119.213 1.467 RESID 85 (D): HA 4.599 4.599 4.592 0.007 RESID 85 (D): C 176.470 176.470 174.942 1.528 RESID 85 (D): CA 54.280 54.280 54.046 0.234 RESID 85 (D): CB 41.340 41.340 42.253 -0.913 RESID 85 (D): H 8.211 8.211 7.488 0.723 RESID 86 (D): N 120.940 120.940 125.418 -4.478 RESID 86 (D): HA 4.602 4.602 4.651 -0.049 RESID 86 (D): C 176.960 176.960 176.873 0.087 RESID 86 (D): CA 54.540 54.540 52.984 1.556 RESID 86 (D): CB 41.300 41.300 43.252 -1.952 RESID 86 (D): H 8.284 8.284 8.446 -0.162 RESID 87 (E): N 121.200 121.200 123.074 -1.874 RESID 87 (E): HA 4.329 4.329 4.321 0.008 RESID 87 (E): C 177.110 177.110 176.214 0.896 RESID 87 (E): CA 56.740 56.740 58.188 -1.448 RESID 87 (E): CB 30.010 30.010 29.692 0.318 RESID 87 (E): H 8.341 8.341 8.678 -0.337 RESID 88 (S): N 117.100 117.100 114.781 2.319 RESID 88 (S): HA 4.467 4.467 4.672 -0.205 RESID 88 (S): C 174.200 174.200 173.415 0.785 RESID 88 (S): CA 58.590 58.590 57.936 0.654 RESID 88 (S): CB 63.930 63.930 62.813 1.117 RESID 88 (S): H 8.331 8.331 8.193 0.138 N HA C CA CB H RESID 13 (E): -1.262 -0.437 1.939 1.531 -0.759 0.189 RESID 14 (N): -2.068 -0.142 0.684 0.327 -0.572 -0.141 RESID 15 (L): -0.167 -0.404 1.032 1.810 -1.950 -0.306 RESID 16 (Y): -6.688 0.262 0.528 -0.604 1.451 -0.771 RESID 17 (F): 0.626 0.477 1.903 -1.415 2.323 0.072 RESID 18 (Q): 2.289 -0.318 0.778 1.385 -0.375 0.048 RESID 19 (G): -0.360 ----- 0.705 0.253 ----- 0.231 RESID 21 (M): -4.926 -0.541 0.285 1.823 3.413 -0.370 RESID 22 (A): -2.789 -0.397 0.545 -0.312 0.043 -0.293 RESID 23 (W): -2.414 -0.285 1.337 1.234 -0.279 -0.152 RESID 24 (K): 3.139 0.136 -0.769 -0.301 -0.295 -0.046 RESID 25 (D): -1.458 -0.264 1.215 1.055 1.807 -0.375 RESID 26 (C): -3.097 0.393 2.019 -6.164 7.834 0.240 RESID 27 (I): 0.162 0.039 1.587 0.428 -1.535 -0.103 RESID 28 (I): -0.307 0.305 0.943 -0.345 0.625 0.105 RESID 29 (Q): -1.234 0.038 -0.943 0.162 0.405 -0.090 RESID 30 (R): -2.753 0.405 -0.781 -1.550 2.818 -0.594 RESID 31 (Y): 1.563 -0.093 0.983 -0.238 -0.073 0.233 RESID 32 (K): 1.112 -0.195 0.303 1.202 0.420 -0.306 RESID 33 (D): -2.174 -0.077 -0.087 0.187 -0.045 -0.367 RESID 34 (G): -0.430 ----- -0.490 0.331 ----- -0.139 RESID 35 (D): -0.836 0.346 1.483 0.253 -0.144 0.031 RESID 36 (V): 2.416 0.247 1.217 1.069 -0.927 0.757 RESID 37 (N): -0.662 0.135 -0.161 0.091 1.825 0.163 RESID 38 (N): -2.215 -0.238 -0.290 0.841 1.976 -0.264 RESID 39 (I): -2.475 0.480 -1.455 0.025 1.521 -0.293 RESID 40 (Y): -2.545 -0.073 0.540 -1.340 -1.314 0.427 RESID 41 (T): -1.496 0.449 0.033 -2.057 1.653 0.224 RESID 42 (A): -2.047 -0.665 0.296 1.283 1.074 -1.107 RESID 43 (N): 0.783 0.126 -1.374 -1.199 -0.792 0.132 RESID 44 (R): -5.680 -0.314 2.746 0.406 2.989 -0.003 RESID 45 (N): -0.054 0.037 0.519 0.445 -0.636 -0.687 RESID 46 (E): -1.100 -0.109 0.149 0.175 -0.015 -0.572 RESID 47 (E): -3.278 -0.120 0.272 -1.066 1.763 -0.425 RESID 48 (I): 1.366 0.147 0.059 0.846 0.726 0.250 RESID 49 (T): -0.424 0.059 1.157 -0.621 -0.748 -0.056 RESID 50 (I): 2.315 -0.275 -0.139 0.529 0.855 -0.229 RESID 51 (E): -3.533 -0.154 0.771 1.266 -1.614 -0.219 RESID 52 (E): 7.239 0.272 0.765 -0.806 0.770 -1.276 RESID 53 (Y): 3.596 0.169 0.274 0.655 0.694 0.604 RESID 54 (K): -2.736 0.020 1.038 -0.132 0.102 -0.423 RESID 55 (V): -1.501 -0.015 -0.185 0.357 1.651 -0.101 RESID 56 (F): -1.867 -0.352 0.406 2.130 0.370 -0.108 RESID 57 (V): 1.571 -0.079 0.967 0.802 -0.992 -0.925 RESID 58 (N): -0.778 0.204 0.959 -0.258 -1.812 -0.320 RESID 59 (E): -4.266 -0.082 -0.216 -0.256 -0.508 -0.133 RESID 60 (A): 3.973 0.282 -0.695 -0.822 -0.253 -0.119 RESID 61 (C): -6.763 -0.120 -0.308 -4.345 7.710 0.285 RESID 62 (H): -4.512 0.258 -0.137 -1.118 -2.771 0.216 RESID 63 (P): ----- 0.488 0.853 -0.804 -0.229 ----- RESID 64 (Y): -2.049 -0.422 0.790 1.084 0.506 -0.133 RESID 65 (P): ----- -0.361 -2.243 -0.043 1.131 ----- RESID 66 (V): -4.545 0.057 -0.967 -0.026 0.881 -0.542 RESID 67 (I): -2.723 -0.040 0.880 -1.132 1.082 -0.318 RESID 68 (L): -2.956 -0.092 0.914 0.253 -1.105 -0.090 RESID 69 (P): ----- 0.001 -0.118 0.290 0.191 ----- RESID 70 (D): -4.212 -0.013 0.742 -0.288 -1.660 -0.822 RESID 71 (K): -6.786 -0.347 1.556 1.714 -3.998 0.430 RESID 72 (S): 3.660 0.099 -2.336 0.759 -0.121 0.643 RESID 73 (V): -6.462 0.704 1.592 -0.843 3.757 -0.478 RESID 74 (L): -5.179 0.561 0.532 -1.098 2.374 0.540 RESID 75 (S): -6.981 -0.076 0.241 0.171 0.327 -0.391 RESID 76 (G): 1.493 ----- 0.117 1.440 ----- 0.303 RESID 77 (D): -3.305 -0.181 1.016 -0.481 0.029 -0.225 RESID 78 (F): 4.056 0.484 1.038 -0.634 0.634 0.648 RESID 79 (T): -0.515 -0.214 -0.114 -0.936 0.047 0.309 RESID 80 (S): -3.405 0.052 0.429 -1.489 0.284 -0.125 RESID 81 (A): 4.569 -0.324 1.711 0.773 -0.900 0.107 RESID 82 (Y): 0.034 -0.235 -0.785 -0.789 -1.129 -0.280 RESID 83 (A): 2.671 -0.069 -0.379 0.264 1.969 -0.127 RESID 84 (D): 0.811 0.175 0.916 -1.369 -0.029 0.409 RESID 85 (D): 1.467 0.007 1.528 0.234 -0.913 0.723 RESID 86 (D): -4.478 -0.049 0.087 1.556 -1.952 -0.162 RESID 87 (E): -1.874 0.008 0.896 -1.448 0.318 -0.337 RESID 88 (S): 2.319 -0.205 0.785 0.654 1.117 0.138 DATA CS_STAT_INFO N RMS: 3.200 ppm Count: 73 Average Difference: 1.138 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 79 Average Difference: -0.005 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 76 Average Difference: -0.431 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 76 Average Difference: 0.048 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.912 ppm Count: 73 Average Difference: -0.405 +/- 1.882 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 73 Average Difference: 0.101 +/- 0.410 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 122.338 -1.988 RESID 12 (R): HA 4.270 4.270 4.544 -0.274 RESID 12 (R): C 177.000 177.000 175.386 1.614 RESID 12 (R): CA 56.540 56.540 55.802 0.738 RESID 12 (R): CB 30.550 30.550 31.446 -0.896 RESID 12 (R): H 8.158 8.158 8.281 -0.123 RESID 13 (E): N 120.740 120.740 124.109 -3.369 RESID 13 (E): HA 4.180 4.180 4.386 -0.206 RESID 13 (E): C 176.890 176.890 175.786 1.104 RESID 13 (E): CA 57.510 57.510 56.273 1.237 RESID 13 (E): CB 29.480 29.480 30.233 -0.753 RESID 13 (E): H 8.623 8.623 8.643 -0.020 RESID 14 (N): N 118.460 118.460 122.158 -3.698 RESID 14 (N): HA 4.697 4.697 5.072 -0.375 RESID 14 (N): C 175.760 175.760 174.210 1.550 RESID 14 (N): CA 53.640 53.640 52.627 1.013 RESID 14 (N): CB 38.780 38.780 40.259 -1.479 RESID 14 (N): H 8.281 8.281 8.517 -0.236 RESID 15 (L): N 121.630 121.630 118.590 3.040 RESID 15 (L): HA 4.174 4.174 4.848 -0.674 RESID 15 (L): C 177.510 177.510 175.764 1.746 RESID 15 (L): CA 55.820 55.820 54.275 1.546 RESID 15 (L): CB 42.230 42.230 43.390 -1.160 RESID 15 (L): H 7.987 7.987 8.435 -0.448 RESID 16 (Y): N 118.950 118.950 120.373 -1.423 RESID 16 (Y): HA 4.445 4.445 4.542 -0.097 RESID 16 (Y): C 176.240 176.240 174.760 1.480 RESID 16 (Y): CA 58.180 58.180 58.039 0.140 RESID 16 (Y): CB 38.540 38.540 37.450 1.090 RESID 16 (Y): H 7.930 7.930 8.470 -0.540 RESID 17 (F): N 120.450 120.450 125.993 -5.543 RESID 17 (F): HA 4.500 4.500 4.664 -0.164 RESID 17 (F): C 176.000 176.000 174.888 1.112 RESID 17 (F): CA 57.820 57.820 57.448 0.372 RESID 17 (F): CB 39.290 39.290 38.007 1.284 RESID 17 (F): H 7.905 7.905 8.224 -0.319 RESID 18 (Q): N 121.060 121.060 123.195 -2.135 RESID 18 (Q): HA 4.202 4.202 4.501 -0.299 RESID 18 (Q): C 176.650 176.650 175.465 1.185 RESID 18 (Q): CA 56.130 56.130 54.994 1.136 RESID 18 (Q): CB 28.920 28.920 28.362 0.558 RESID 18 (Q): H 8.108 8.108 7.983 0.125 RESID 19 (G): N 108.550 108.550 109.665 -1.115 RESID 19 (G): C 174.300 174.300 173.547 0.753 RESID 19 (G): CA 45.480 45.480 45.037 0.443 RESID 19 (G): H 7.992 7.992 7.603 0.389 RESID 21 (M): N 120.770 120.770 116.703 4.067 RESID 21 (M): HA 4.209 4.209 4.996 -0.787 RESID 21 (M): C 175.130 175.130 174.258 0.872 RESID 21 (M): CA 55.080 55.080 54.244 0.836 RESID 21 (M): CB 32.990 32.990 36.527 -3.537 RESID 21 (M): H 7.862 7.862 7.915 -0.053 RESID 22 (A): N 125.190 125.190 124.776 0.414 RESID 22 (A): HA 4.295 4.295 4.565 -0.270 RESID 22 (A): C 177.160 177.160 175.456 1.704 RESID 22 (A): CA 51.430 51.430 52.030 -0.600 RESID 22 (A): CB 18.380 18.380 19.583 -1.203 RESID 22 (A): H 8.020 8.020 8.784 -0.764 RESID 23 (W): N 121.410 121.410 124.138 -2.728 RESID 23 (W): HA 4.700 4.700 5.020 -0.320 RESID 23 (W): C 177.300 177.300 175.613 1.687 RESID 23 (W): CA 57.330 57.330 55.927 1.403 RESID 23 (W): CB 30.760 30.760 31.801 -1.041 RESID 23 (W): H 7.831 7.831 8.304 -0.473 RESID 24 (K): N 123.240 123.240 119.180 4.060 RESID 24 (K): HA 4.672 4.672 4.404 0.268 RESID 24 (K): C 177.240 177.240 178.144 -0.904 RESID 24 (K): CA 55.310 55.310 55.509 -0.199 RESID 24 (K): CB 33.570 33.570 33.644 -0.074 RESID 24 (K): H 8.127 8.127 8.165 -0.038 RESID 25 (D): N 119.330 119.330 120.743 -1.413 RESID 25 (D): HA 4.509 4.509 4.694 -0.185 RESID 25 (D): C 177.380 177.380 176.145 1.235 RESID 25 (D): CA 58.600 58.600 57.786 0.814 RESID 25 (D): CB 43.580 43.580 41.489 2.091 RESID 25 (D): H 8.268 8.268 8.400 -0.132 RESID 26 (C): N 113.790 113.790 116.176 -2.386 RESID 26 (C): HA 5.446 5.446 5.003 0.443 RESID 26 (C): C 175.350 175.350 173.302 2.048 RESID 26 (C): CA 52.180 52.180 58.088 -5.908 RESID 26 (C): CB 38.460 38.460 30.325 8.136 RESID 26 (C): H 8.859 8.859 8.531 0.328 RESID 27 (I): N 123.520 123.520 123.521 -0.001 RESID 27 (I): HA 4.655 4.655 4.622 0.033 RESID 27 (I): C 174.910 174.910 173.370 1.540 RESID 27 (I): CA 60.080 60.080 59.691 0.389 RESID 27 (I): CB 40.130 40.130 41.473 -1.343 RESID 27 (I): H 9.092 9.092 9.220 -0.128 RESID 28 (I): N 128.950 128.950 129.368 -0.418 RESID 28 (I): HA 5.081 5.081 4.789 0.292 RESID 28 (I): C 175.610 175.610 174.682 0.928 RESID 28 (I): CA 57.920 57.920 58.053 -0.134 RESID 28 (I): CB 38.860 38.860 38.400 0.460 RESID 28 (I): H 9.102 9.102 9.126 -0.024 RESID 29 (Q): N 125.250 125.250 126.859 -1.609 RESID 29 (Q): HA 4.767 4.767 4.540 0.227 RESID 29 (Q): C 173.960 173.960 174.764 -0.804 RESID 29 (Q): CA 55.150 55.150 55.213 -0.063 RESID 29 (Q): CB 31.780 31.780 30.748 1.032 RESID 29 (Q): H 9.207 9.207 9.238 -0.031 RESID 30 (R): N 122.860 122.860 125.173 -2.313 RESID 30 (R): HA 5.352 5.352 4.930 0.422 RESID 30 (R): C 174.370 174.370 174.922 -0.552 RESID 30 (R): CA 53.970 53.970 55.055 -1.085 RESID 30 (R): CB 34.690 34.690 32.200 2.490 RESID 30 (R): H 8.345 8.345 8.815 -0.470 RESID 31 (Y): N 129.000 129.000 127.442 1.558 RESID 31 (Y): HA 5.082 5.082 5.131 -0.049 RESID 31 (Y): C 176.100 176.100 175.032 1.068 RESID 31 (Y): CA 57.150 57.150 57.831 -0.681 RESID 31 (Y): CB 40.840 40.840 40.889 -0.049 RESID 31 (Y): H 10.000 10.000 9.732 0.268 RESID 32 (K): N 123.100 123.100 122.745 0.355 RESID 32 (K): HA 4.541 4.541 4.800 -0.259 RESID 32 (K): C 175.920 175.920 175.869 0.051 RESID 32 (K): CA 56.330 56.330 54.655 1.675 RESID 32 (K): CB 35.680 35.680 34.526 1.154 RESID 32 (K): H 8.819 8.819 9.143 -0.324 RESID 33 (D): N 125.570 125.570 127.504 -1.934 RESID 33 (D): HA 4.311 4.311 4.381 -0.070 RESID 33 (D): C 176.370 176.370 176.243 0.127 RESID 33 (D): CA 55.850 55.850 55.445 0.405 RESID 33 (D): CB 39.770 39.770 39.924 -0.154 RESID 33 (D): H 9.108 9.108 9.341 -0.233 RESID 34 (G): N 104.450 104.450 104.499 -0.049 RESID 34 (G): C 173.610 173.610 173.949 -0.339 RESID 34 (G): CA 45.660 45.660 45.182 0.478 RESID 34 (G): H 8.576 8.576 8.642 -0.066 RESID 35 (D): N 119.510 119.510 120.369 -0.859 RESID 35 (D): HA 5.075 5.075 4.929 0.146 RESID 35 (D): C 175.890 175.890 174.713 1.177 RESID 35 (D): CA 52.610 52.610 52.795 -0.186 RESID 35 (D): CB 43.860 43.860 43.727 0.133 RESID 35 (D): H 7.727 7.727 7.824 -0.097 RESID 36 (V): N 122.140 122.140 120.958 1.182 RESID 36 (V): HA 3.673 3.673 3.634 0.039 RESID 36 (V): C 175.940 175.940 175.062 0.878 RESID 36 (V): CA 63.640 63.640 61.966 1.674 RESID 36 (V): CB 31.510 31.510 32.241 -0.731 RESID 36 (V): H 8.709 8.709 8.401 0.308 RESID 37 (N): N 127.390 127.390 127.948 -0.558 RESID 37 (N): HA 4.781 4.781 4.608 0.173 RESID 37 (N): C 174.940 174.940 175.283 -0.343 RESID 37 (N): CA 53.900 53.900 54.146 -0.246 RESID 37 (N): CB 41.840 41.840 39.648 2.192 RESID 37 (N): H 9.259 9.259 8.882 0.377 RESID 38 (N): N 115.230 115.230 116.749 -1.519 RESID 38 (N): HA 4.694 4.694 4.866 -0.172 RESID 38 (N): C 172.760 172.760 172.854 -0.094 RESID 38 (N): CA 52.640 52.640 52.445 0.195 RESID 38 (N): CB 43.820 43.820 42.132 1.688 RESID 38 (N): H 7.836 7.836 7.847 -0.011 RESID 39 (I): N 117.770 117.770 120.288 -2.518 RESID 39 (I): HA 4.747 4.747 4.163 0.584 RESID 39 (I): C 173.850 173.850 174.947 -1.097 RESID 39 (I): CA 59.720 59.720 60.298 -0.578 RESID 39 (I): CB 40.800 40.800 39.928 0.872 RESID 39 (I): H 7.927 7.927 8.242 -0.315 RESID 40 (Y): N 122.940 122.940 126.669 -3.729 RESID 40 (Y): HA 4.828 4.828 4.924 -0.096 RESID 40 (Y): C 174.790 174.790 174.552 0.238 RESID 40 (Y): CA 55.620 55.620 55.985 -0.365 RESID 40 (Y): CB 41.480 41.480 42.522 -1.042 RESID 40 (Y): H 9.170 9.170 9.050 0.120 RESID 41 (T): N 113.390 113.390 115.442 -2.052 RESID 41 (T): HA 5.329 5.329 4.839 0.490 RESID 41 (T): C 172.180 172.180 172.325 -0.145 RESID 41 (T): CA 59.080 59.080 60.993 -1.913 RESID 41 (T): CB 72.020 72.020 70.726 1.294 RESID 41 (T): H 8.675 8.675 8.350 0.325 RESID 42 (A): N 124.640 124.640 127.639 -2.999 RESID 42 (A): HA 4.477 4.477 4.826 -0.349 RESID 42 (A): C 175.610 175.610 175.248 0.362 RESID 42 (A): CA 51.360 51.360 50.150 1.210 RESID 42 (A): CB 24.130 24.130 22.633 1.497 RESID 42 (A): H 7.974 7.974 9.072 -1.098 RESID 43 (N): N 120.450 120.450 119.426 1.024 RESID 43 (N): HA 5.063 5.063 4.913 0.150 RESID 43 (N): C 173.950 173.950 175.235 -1.285 RESID 43 (N): CA 51.510 51.510 52.685 -1.175 RESID 43 (N): CB 39.340 39.340 40.139 -0.799 RESID 43 (N): H 9.139 9.139 9.109 0.030 RESID 44 (R): N 115.130 115.130 120.366 -5.236 RESID 44 (R): HA 3.639 3.639 3.975 -0.336 RESID 44 (R): C 178.050 178.050 175.286 2.764 RESID 44 (R): CA 57.180 57.180 56.738 0.442 RESID 44 (R): CB 31.960 31.960 29.328 2.632 RESID 44 (R): H 8.532 8.532 8.440 0.092 RESID 45 (N): N 118.470 118.470 118.328 0.142 RESID 45 (N): HA 4.425 4.425 4.114 0.311 RESID 45 (N): C 174.380 174.380 173.723 0.657 RESID 45 (N): CA 54.540 54.540 53.973 0.567 RESID 45 (N): CB 36.530 36.530 36.915 -0.385 RESID 45 (N): H 7.821 7.821 8.381 -0.560 RESID 46 (E): N 118.810 118.810 119.825 -1.015 RESID 46 (E): HA 4.592 4.592 4.549 0.043 RESID 46 (E): C 174.330 174.330 173.830 0.500 RESID 46 (E): CA 55.310 55.310 55.062 0.248 RESID 46 (E): CB 33.380 33.380 33.806 -0.426 RESID 46 (E): H 7.505 7.505 7.938 -0.433 RESID 47 (E): N 122.760 122.760 127.499 -4.739 RESID 47 (E): HA 5.284 5.284 5.312 -0.028 RESID 47 (E): C 176.870 176.870 176.328 0.542 RESID 47 (E): CA 54.690 54.690 55.377 -0.687 RESID 47 (E): CB 32.040 32.040 31.002 1.038 RESID 47 (E): H 8.353 8.353 8.737 -0.384 RESID 48 (I): N 121.000 121.000 123.088 -2.088 RESID 48 (I): HA 4.782 4.782 4.800 -0.018 RESID 48 (I): C 174.560 174.560 174.644 -0.084 RESID 48 (I): CA 59.590 59.590 59.160 0.430 RESID 48 (I): CB 41.310 41.310 40.476 0.834 RESID 48 (I): H 9.274 9.274 8.969 0.305 RESID 49 (T): N 115.490 115.490 115.985 -0.495 RESID 49 (T): HA 4.994 4.994 5.193 -0.199 RESID 49 (T): C 174.710 174.710 173.597 1.113 RESID 49 (T): CA 61.030 61.030 61.623 -0.593 RESID 49 (T): CB 70.020 70.020 70.649 -0.629 RESID 49 (T): H 8.118 8.118 8.128 -0.010 RESID 50 (I): N 128.130 128.130 126.249 1.881 RESID 50 (I): HA 3.700 3.700 4.012 -0.312 RESID 50 (I): C 175.000 175.000 175.170 -0.170 RESID 50 (I): CA 60.900 60.900 60.734 0.166 RESID 50 (I): CB 39.580 39.580 39.668 -0.088 RESID 50 (I): H 8.805 8.805 9.104 -0.299 RESID 51 (E): N 123.510 123.510 127.106 -3.596 RESID 51 (E): HA 3.604 3.604 3.807 -0.203 RESID 51 (E): C 175.570 175.570 174.847 0.723 RESID 51 (E): CA 58.490 58.490 57.507 0.983 RESID 51 (E): CB 26.490 26.490 27.860 -1.370 RESID 51 (E): H 8.829 8.829 9.034 -0.205 RESID 52 (E): N 117.480 117.480 109.643 7.837 RESID 52 (E): HA 4.121 4.121 3.801 0.320 RESID 52 (E): C 176.020 176.020 175.252 0.768 RESID 52 (E): CA 56.590 56.590 57.272 -0.682 RESID 52 (E): CB 29.040 29.040 27.921 1.119 RESID 52 (E): H 7.161 7.161 8.418 -1.257 RESID 53 (Y): N 122.990 122.990 119.630 3.360 RESID 53 (Y): HA 4.764 4.764 4.574 0.190 RESID 53 (Y): C 175.260 175.260 175.027 0.233 RESID 53 (Y): CA 56.180 56.180 55.919 0.261 RESID 53 (Y): CB 39.050 39.050 39.186 -0.136 RESID 53 (Y): H 8.352 8.352 7.749 0.603 RESID 54 (K): N 122.720 122.720 124.440 -1.720 RESID 54 (K): HA 4.765 4.765 4.970 -0.205 RESID 54 (K): C 176.810 176.810 175.141 1.669 RESID 54 (K): CA 55.770 55.770 55.011 0.759 RESID 54 (K): CB 32.990 32.990 33.647 -0.657 RESID 54 (K): H 8.328 8.328 8.691 -0.363 RESID 55 (V): N 125.310 125.310 122.443 2.867 RESID 55 (V): HA 4.551 4.551 4.584 -0.033 RESID 55 (V): C 173.980 173.980 173.929 0.051 RESID 55 (V): CA 60.950 60.950 60.902 0.048 RESID 55 (V): CB 35.710 35.710 34.370 1.340 RESID 55 (V): H 8.924 8.924 8.918 0.006 RESID 56 (F): N 127.450 127.450 129.232 -1.782 RESID 56 (F): HA 4.918 4.918 5.015 -0.097 RESID 56 (F): C 174.240 174.240 174.007 0.233 RESID 56 (F): CA 57.310 57.310 55.747 1.563 RESID 56 (F): CB 41.680 41.680 41.227 0.452 RESID 56 (F): H 9.064 9.064 9.091 -0.027 RESID 57 (V): N 130.280 130.280 129.019 1.261 RESID 57 (V): HA 4.068 4.068 4.149 -0.081 RESID 57 (V): C 175.310 175.310 174.852 0.458 RESID 57 (V): CA 61.770 61.770 60.680 1.090 RESID 57 (V): CB 31.720 31.720 31.154 0.566 RESID 57 (V): H 7.908 7.908 8.797 -0.889 RESID 58 (N): N 124.480 124.480 125.794 -1.314 RESID 58 (N): HA 4.597 4.597 4.377 0.220 RESID 58 (N): C 177.610 177.610 176.618 0.992 RESID 58 (N): CA 51.560 51.560 52.334 -0.773 RESID 58 (N): CB 38.890 38.890 40.490 -1.600 RESID 58 (N): H 7.886 7.886 8.263 -0.377 RESID 59 (E): N 115.500 115.500 120.975 -5.475 RESID 59 (E): HA 3.945 3.945 3.945 0.000 RESID 59 (E): C 175.740 175.740 175.989 -0.249 RESID 59 (E): CA 58.570 58.570 58.890 -0.320 RESID 59 (E): CB 28.850 28.850 29.228 -0.378 RESID 59 (E): H 8.585 8.585 8.477 0.108 RESID 60 (A): N 123.070 123.070 119.440 3.630 RESID 60 (A): HA 4.708 4.708 4.364 0.344 RESID 60 (A): C 175.810 175.810 176.532 -0.722 RESID 60 (A): CA 50.560 50.560 51.602 -1.042 RESID 60 (A): CB 18.390 18.390 18.783 -0.393 RESID 60 (A): H 7.730 7.730 7.646 0.084 RESID 61 (C): N 107.570 107.570 114.648 -7.078 RESID 61 (C): HA 3.784 3.784 3.884 -0.100 RESID 61 (C): C 172.820 172.820 173.087 -0.267 RESID 61 (C): CA 54.720 54.720 59.278 -4.558 RESID 61 (C): CB 31.330 31.330 23.645 7.685 RESID 61 (C): H 7.729 7.729 7.617 0.112 RESID 62 (H): N 115.360 115.360 119.830 -4.470 RESID 62 (H): HA 5.011 5.011 4.788 0.223 RESID 62 (H): C 172.730 172.730 172.666 0.064 RESID 62 (H): CA 52.560 52.560 53.648 -1.088 RESID 62 (H): CB 29.740 29.740 32.781 -3.041 RESID 62 (H): H 7.800 7.800 7.457 0.343 RESID 63 (P): HA 5.142 5.142 4.585 0.557 RESID 63 (P): C 175.740 175.740 174.705 1.035 RESID 63 (P): CA 61.440 61.440 62.141 -0.701 RESID 63 (P): CB 32.460 32.460 32.647 -0.187 RESID 64 (Y): N 118.700 118.700 120.970 -2.270 RESID 64 (Y): HA 4.476 4.476 4.908 -0.432 RESID 64 (Y): C 174.610 174.610 173.770 0.840 RESID 64 (Y): CA 56.690 56.690 55.489 1.202 RESID 64 (Y): CB 41.930 41.930 41.004 0.926 RESID 64 (Y): H 8.805 8.805 8.684 0.121 RESID 65 (P): HA 4.481 4.481 4.813 -0.332 RESID 65 (P): C 173.360 173.360 175.229 -1.869 RESID 65 (P): CA 62.750 62.750 62.377 0.373 RESID 65 (P): CB 34.420 34.420 33.398 1.022 RESID 66 (V): N 113.010 113.010 117.317 -4.307 RESID 66 (V): HA 3.847 3.847 3.850 -0.003 RESID 66 (V): C 175.210 175.210 176.492 -1.282 RESID 66 (V): CA 63.900 63.900 63.889 0.011 RESID 66 (V): CB 32.870 32.870 32.118 0.752 RESID 66 (V): H 7.680 7.680 8.278 -0.598 RESID 67 (I): N 116.180 116.180 119.093 -2.913 RESID 67 (I): HA 4.832 4.832 4.843 -0.011 RESID 67 (I): C 176.980 176.980 176.157 0.823 RESID 67 (I): CA 58.900 58.900 60.234 -1.334 RESID 67 (I): CB 39.170 39.170 38.026 1.144 RESID 67 (I): H 7.227 7.227 7.617 -0.390 RESID 68 (L): N 126.140 126.140 128.974 -2.834 RESID 68 (L): HA 4.341 4.341 4.494 -0.153 RESID 68 (L): C 178.170 178.170 176.895 1.275 RESID 68 (L): CA 53.050 53.050 52.927 0.123 RESID 68 (L): CB 40.450 40.450 41.850 -1.400 RESID 68 (L): H 8.492 8.492 8.629 -0.137 RESID 69 (P): HA 4.237 4.237 4.156 0.081 RESID 69 (P): C 176.490 176.490 176.881 -0.391 RESID 69 (P): CA 65.130 65.130 65.029 0.101 RESID 69 (P): CB 31.700 31.700 31.476 0.224 RESID 70 (D): N 113.540 113.540 116.881 -3.341 RESID 70 (D): HA 4.538 4.538 4.519 0.019 RESID 70 (D): C 176.690 176.690 176.288 0.402 RESID 70 (D): CA 53.100 53.100 53.884 -0.784 RESID 70 (D): CB 39.400 39.400 41.008 -1.607 RESID 70 (D): H 7.138 7.138 8.011 -0.873 RESID 71 (K): N 111.520 111.520 117.704 -6.184 RESID 71 (K): HA 3.641 3.641 3.992 -0.351 RESID 71 (K): C 176.130 176.130 174.667 1.463 RESID 71 (K): CA 58.540 58.540 56.949 1.591 RESID 71 (K): CB 26.530 26.530 30.414 -3.884 RESID 71 (K): H 8.417 8.417 8.122 0.295 RESID 72 (S): N 117.210 117.210 113.453 3.757 RESID 72 (S): HA 4.725 4.725 4.608 0.117 RESID 72 (S): C 172.220 172.220 174.459 -2.239 RESID 72 (S): CA 59.360 59.360 58.712 0.648 RESID 72 (S): CB 63.970 63.970 63.889 0.081 RESID 72 (S): H 8.224 8.224 7.564 0.660 RESID 73 (V): N 119.690 119.690 126.414 -6.724 RESID 73 (V): HA 4.897 4.897 4.154 0.743 RESID 73 (V): C 176.110 176.110 174.569 1.541 RESID 73 (V): CA 61.030 61.030 62.011 -0.981 RESID 73 (V): CB 35.230 35.230 31.386 3.845 RESID 73 (V): H 8.652 8.652 9.115 -0.463 RESID 74 (L): N 125.700 125.700 130.121 -4.421 RESID 74 (L): HA 5.653 5.653 5.383 0.270 RESID 74 (L): C 176.930 176.930 176.425 0.505 RESID 74 (L): CA 52.900 52.900 53.599 -0.699 RESID 74 (L): CB 45.120 45.120 43.731 1.389 RESID 74 (L): H 9.384 9.384 8.945 0.439 RESID 75 (S): N 113.950 113.950 119.143 -5.193 RESID 75 (S): HA 4.643 4.643 4.859 -0.216 RESID 75 (S): C 173.860 173.860 172.838 1.022 RESID 75 (S): CA 56.870 56.870 57.153 -0.283 RESID 75 (S): CB 65.770 65.770 65.780 -0.010 RESID 75 (S): H 8.779 8.779 9.013 -0.234 RESID 76 (G): N 112.190 112.190 112.591 -0.401 RESID 76 (G): C 172.910 172.910 172.018 0.892 RESID 76 (G): CA 45.230 45.230 44.574 0.656 RESID 76 (G): H 8.964 8.964 8.590 0.374 RESID 77 (D): N 117.990 117.990 122.638 -4.648 RESID 77 (D): HA 4.657 4.657 4.945 -0.288 RESID 77 (D): C 175.280 175.280 174.442 0.838 RESID 77 (D): CA 52.130 52.130 52.671 -0.541 RESID 77 (D): CB 44.440 44.440 45.060 -0.620 RESID 77 (D): H 8.510 8.510 8.768 -0.258 RESID 78 (F): N 121.600 121.600 118.139 3.461 RESID 78 (F): HA 5.148 5.148 4.669 0.479 RESID 78 (F): C 178.580 178.580 177.562 1.018 RESID 78 (F): CA 58.360 58.360 59.400 -1.040 RESID 78 (F): CB 40.100 40.100 39.450 0.650 RESID 78 (F): H 9.561 9.561 9.037 0.524 RESID 79 (T): N 121.410 121.410 121.039 0.371 RESID 79 (T): HA 3.844 3.844 4.070 -0.226 RESID 79 (T): C 176.650 176.650 176.211 0.439 RESID 79 (T): CA 65.310 65.310 66.822 -1.512 RESID 79 (T): CB 68.770 68.770 68.592 0.178 RESID 79 (T): H 9.131 9.131 8.852 0.279 RESID 80 (S): N 114.950 114.950 117.530 -2.580 RESID 80 (S): HA 4.296 4.296 4.270 0.026 RESID 80 (S): C 175.280 175.280 175.196 0.084 RESID 80 (S): CA 59.640 59.640 61.032 -1.392 RESID 80 (S): CB 63.090 63.090 62.842 0.248 RESID 80 (S): H 8.374 8.374 8.609 -0.235 RESID 81 (A): N 124.730 124.730 122.073 2.657 RESID 81 (A): HA 4.212 4.212 4.368 -0.156 RESID 81 (A): C 178.240 178.240 176.611 1.629 RESID 81 (A): CA 53.230 53.230 52.797 0.433 RESID 81 (A): CB 18.700 18.700 19.259 -0.559 RESID 81 (A): H 7.915 7.915 7.825 0.090 RESID 82 (Y): N 118.210 118.210 117.929 0.281 RESID 82 (Y): HA 4.391 4.391 4.597 -0.206 RESID 82 (Y): C 175.840 175.840 175.318 0.522 RESID 82 (Y): CA 58.410 58.410 59.030 -0.620 RESID 82 (Y): CB 38.880 38.880 41.410 -2.530 RESID 82 (Y): H 7.761 7.761 7.770 -0.009 RESID 83 (A): N 124.170 124.170 123.090 1.080 RESID 83 (A): HA 4.229 4.229 4.500 -0.271 RESID 83 (A): C 177.310 177.310 176.425 0.885 RESID 83 (A): CA 52.310 52.310 51.050 1.260 RESID 83 (A): CB 19.650 19.650 18.548 1.102 RESID 83 (A): H 7.758 7.758 8.184 -0.426 RESID 84 (D): N 119.930 119.930 122.752 -2.822 RESID 84 (D): HA 4.580 4.580 4.533 0.047 RESID 84 (D): C 176.440 176.440 174.786 1.654 RESID 84 (D): CA 54.280 54.280 53.471 0.809 RESID 84 (D): CB 41.360 41.360 40.493 0.867 RESID 84 (D): H 8.095 8.095 8.686 -0.591 RESID 85 (D): N 120.680 120.680 122.153 -1.473 RESID 85 (D): HA 4.599 4.599 4.559 0.040 RESID 85 (D): C 176.470 176.470 175.279 1.191 RESID 85 (D): CA 54.280 54.280 54.361 -0.081 RESID 85 (D): CB 41.340 41.340 40.196 1.144 RESID 85 (D): H 8.211 8.211 7.449 0.762 RESID 86 (D): N 120.940 120.940 123.569 -2.629 RESID 86 (D): HA 4.602 4.602 4.574 0.028 RESID 86 (D): C 176.960 176.960 177.303 -0.343 RESID 86 (D): CA 54.540 54.540 54.578 -0.038 RESID 86 (D): CB 41.300 41.300 42.958 -1.657 RESID 86 (D): H 8.284 8.284 7.926 0.358 RESID 87 (E): N 121.200 121.200 121.405 -0.205 RESID 87 (E): HA 4.329 4.329 4.555 -0.226 RESID 87 (E): C 177.110 177.110 177.451 -0.341 RESID 87 (E): CA 56.740 56.740 58.027 -1.287 RESID 87 (E): CB 30.010 30.010 29.504 0.506 RESID 87 (E): H 8.341 8.341 8.922 -0.581 RESID 88 (S): N 117.100 117.100 118.090 -0.990 RESID 88 (S): HA 4.467 4.467 4.491 -0.024 RESID 88 (S): C 174.200 174.200 173.795 0.405 RESID 88 (S): CA 58.590 58.590 59.506 -0.916 RESID 88 (S): CB 63.930 63.930 62.137 1.793 RESID 88 (S): H 8.331 8.331 8.323 0.008 N HA C CA CB H RESID 13 (E): -3.369 -0.206 1.104 1.237 -0.753 -0.020 RESID 14 (N): -3.698 -0.375 1.550 1.013 -1.479 -0.236 RESID 15 (L): 3.040 -0.674 1.746 1.546 -1.160 -0.448 RESID 16 (Y): -1.423 -0.097 1.480 0.140 1.090 -0.540 RESID 17 (F): -5.543 -0.164 1.112 0.372 1.284 -0.319 RESID 18 (Q): -2.135 -0.299 1.185 1.136 0.558 0.125 RESID 19 (G): -1.115 ----- 0.753 0.443 ----- 0.389 RESID 21 (M): 4.067 -0.787 0.872 0.836 -3.537 -0.053 RESID 22 (A): 0.414 -0.270 1.704 -0.600 -1.203 -0.764 RESID 23 (W): -2.728 -0.320 1.687 1.403 -1.041 -0.473 RESID 24 (K): 4.060 0.268 -0.904 -0.199 -0.074 -0.038 RESID 25 (D): -1.413 -0.185 1.235 0.814 2.091 -0.132 RESID 26 (C): -2.386 0.443 2.048 -5.908 8.136 0.328 RESID 27 (I): -0.001 0.033 1.540 0.389 -1.343 -0.128 RESID 28 (I): -0.418 0.292 0.928 -0.134 0.460 -0.024 RESID 29 (Q): -1.609 0.227 -0.804 -0.063 1.032 -0.031 RESID 30 (R): -2.313 0.422 -0.552 -1.085 2.490 -0.470 RESID 31 (Y): 1.558 -0.049 1.068 -0.681 -0.049 0.268 RESID 32 (K): 0.355 -0.259 0.051 1.675 1.154 -0.324 RESID 33 (D): -1.934 -0.070 0.127 0.405 -0.154 -0.233 RESID 34 (G): -0.049 ----- -0.339 0.478 ----- -0.066 RESID 35 (D): -0.859 0.146 1.177 -0.186 0.133 -0.097 RESID 36 (V): 1.182 0.039 0.878 1.674 -0.731 0.308 RESID 37 (N): -0.558 0.173 -0.343 -0.246 2.192 0.377 RESID 38 (N): -1.519 -0.172 -0.094 0.195 1.688 -0.011 RESID 39 (I): -2.518 0.584 -1.097 -0.578 0.872 -0.315 RESID 40 (Y): -3.729 -0.096 0.238 -0.365 -1.042 0.120 RESID 41 (T): -2.052 0.490 -0.145 -1.913 1.294 0.325 RESID 42 (A): -2.999 -0.349 0.362 1.210 1.497 -1.098 RESID 43 (N): 1.024 0.150 -1.285 -1.175 -0.799 0.030 RESID 44 (R): -5.236 -0.336 2.764 0.442 2.632 0.092 RESID 45 (N): 0.142 0.311 0.657 0.567 -0.385 -0.560 RESID 46 (E): -1.015 0.043 0.500 0.248 -0.426 -0.433 RESID 47 (E): -4.739 -0.028 0.542 -0.687 1.038 -0.384 RESID 48 (I): -2.088 -0.018 -0.084 0.430 0.834 0.305 RESID 49 (T): -0.495 -0.199 1.113 -0.593 -0.629 -0.010 RESID 50 (I): 1.881 -0.312 -0.170 0.166 -0.088 -0.299 RESID 51 (E): -3.596 -0.203 0.723 0.983 -1.370 -0.205 RESID 52 (E): 7.837 0.320 0.768 -0.682 1.119 -1.257 RESID 53 (Y): 3.360 0.190 0.233 0.261 -0.136 0.603 RESID 54 (K): -1.720 -0.205 1.669 0.759 -0.657 -0.363 RESID 55 (V): 2.867 -0.033 0.051 0.048 1.340 0.006 RESID 56 (F): -1.782 -0.097 0.233 1.563 0.452 -0.027 RESID 57 (V): 1.261 -0.081 0.458 1.090 0.566 -0.889 RESID 58 (N): -1.314 0.220 0.992 -0.773 -1.600 -0.377 RESID 59 (E): -5.475 0.000 -0.249 -0.320 -0.378 0.108 RESID 60 (A): 3.630 0.344 -0.722 -1.042 -0.393 0.084 RESID 61 (C): -7.078 -0.100 -0.267 -4.558 7.685 0.112 RESID 62 (H): -4.470 0.223 0.064 -1.088 -3.041 0.343 RESID 63 (P): ----- 0.557 1.035 -0.701 -0.187 ----- RESID 64 (Y): -2.270 -0.432 0.840 1.202 0.926 0.121 RESID 65 (P): ----- -0.332 -1.869 0.373 1.022 ----- RESID 66 (V): -4.307 -0.003 -1.282 0.011 0.752 -0.598 RESID 67 (I): -2.913 -0.011 0.823 -1.334 1.144 -0.390 RESID 68 (L): -2.834 -0.153 1.275 0.123 -1.400 -0.137 RESID 69 (P): ----- 0.081 -0.391 0.101 0.224 ----- RESID 70 (D): -3.341 0.019 0.402 -0.784 -1.607 -0.873 RESID 71 (K): -6.184 -0.351 1.463 1.591 -3.884 0.295 RESID 72 (S): 3.757 0.117 -2.239 0.648 0.081 0.660 RESID 73 (V): -6.724 0.743 1.541 -0.981 3.845 -0.463 RESID 74 (L): -4.421 0.270 0.505 -0.699 1.389 0.439 RESID 75 (S): -5.193 -0.216 1.022 -0.283 -0.010 -0.234 RESID 76 (G): -0.401 ----- 0.892 0.656 ----- 0.374 RESID 77 (D): -4.648 -0.288 0.838 -0.541 -0.620 -0.258 RESID 78 (F): 3.461 0.479 1.018 -1.040 0.650 0.524 RESID 79 (T): 0.371 -0.226 0.439 -1.512 0.178 0.279 RESID 80 (S): -2.580 0.026 0.084 -1.392 0.248 -0.235 RESID 81 (A): 2.657 -0.156 1.629 0.433 -0.559 0.090 RESID 82 (Y): 0.281 -0.206 0.522 -0.620 -2.530 -0.009 RESID 83 (A): 1.080 -0.271 0.885 1.260 1.102 -0.426 RESID 84 (D): -2.822 0.047 1.654 0.809 0.867 -0.591 RESID 85 (D): -1.473 0.040 1.191 -0.081 1.144 0.762 RESID 86 (D): -2.629 0.028 -0.343 -0.038 -1.657 0.358 RESID 87 (E): -0.205 -0.226 -0.341 -1.287 0.506 -0.581 RESID 88 (S): -0.990 -0.024 0.405 -0.916 1.793 0.008 DATA CS_STAT_INFO N RMS: 3.133 ppm Count: 73 Average Difference: 1.247 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 79 Average Difference: 0.016 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 76 Average Difference: -0.529 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 76 Average Difference: 0.074 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.897 ppm Count: 73 Average Difference: -0.297 +/- 1.887 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 73 Average Difference: 0.106 +/- 0.402 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 121.877 -1.527 RESID 12 (R): HA 4.270 4.270 4.365 -0.095 RESID 12 (R): C 177.000 177.000 174.587 2.413 RESID 12 (R): CA 56.540 56.540 55.727 0.813 RESID 12 (R): CB 30.550 30.550 32.283 -1.733 RESID 12 (R): H 8.158 8.158 8.164 -0.006 RESID 13 (E): N 120.740 120.740 123.019 -2.279 RESID 13 (E): HA 4.180 4.180 4.489 -0.309 RESID 13 (E): C 176.890 176.890 175.860 1.030 RESID 13 (E): CA 57.510 57.510 56.118 1.392 RESID 13 (E): CB 29.480 29.480 30.294 -0.814 RESID 13 (E): H 8.623 8.623 8.627 -0.004 RESID 14 (N): N 118.460 118.460 120.723 -2.263 RESID 14 (N): HA 4.697 4.697 4.670 0.027 RESID 14 (N): C 175.760 175.760 175.585 0.175 RESID 14 (N): CA 53.640 53.640 54.477 -0.837 RESID 14 (N): CB 38.780 38.780 39.031 -0.251 RESID 14 (N): H 8.281 8.281 8.707 -0.426 RESID 15 (L): N 121.630 121.630 116.487 5.143 RESID 15 (L): HA 4.174 4.174 4.605 -0.431 RESID 15 (L): C 177.510 177.510 175.516 1.994 RESID 15 (L): CA 55.820 55.820 54.104 1.716 RESID 15 (L): CB 42.230 42.230 45.022 -2.792 RESID 15 (L): H 7.987 7.987 7.656 0.331 RESID 16 (Y): N 118.950 118.950 121.853 -2.903 RESID 16 (Y): HA 4.445 4.445 4.493 -0.048 RESID 16 (Y): C 176.240 176.240 173.880 2.360 RESID 16 (Y): CA 58.180 58.180 58.082 0.098 RESID 16 (Y): CB 38.540 38.540 36.944 1.596 RESID 16 (Y): H 7.930 7.930 8.742 -0.812 RESID 17 (F): N 120.450 120.450 123.973 -3.523 RESID 17 (F): HA 4.500 4.500 4.608 -0.108 RESID 17 (F): C 176.000 176.000 175.794 0.206 RESID 17 (F): CA 57.820 57.820 58.145 -0.326 RESID 17 (F): CB 39.290 39.290 40.621 -1.331 RESID 17 (F): H 7.905 7.905 7.940 -0.035 RESID 18 (Q): N 121.060 121.060 120.391 0.669 RESID 18 (Q): HA 4.202 4.202 4.420 -0.218 RESID 18 (Q): C 176.650 176.650 175.706 0.944 RESID 18 (Q): CA 56.130 56.130 55.639 0.491 RESID 18 (Q): CB 28.920 28.920 28.827 0.093 RESID 18 (Q): H 8.108 8.108 8.202 -0.094 RESID 19 (G): N 108.550 108.550 111.262 -2.712 RESID 19 (G): C 174.300 174.300 172.767 1.533 RESID 19 (G): CA 45.480 45.480 45.027 0.453 RESID 19 (G): H 7.992 7.992 8.113 -0.121 RESID 21 (M): N 120.770 120.770 124.972 -4.202 RESID 21 (M): HA 4.209 4.209 4.502 -0.293 RESID 21 (M): C 175.130 175.130 175.207 -0.077 RESID 21 (M): CA 55.080 55.080 55.419 -0.339 RESID 21 (M): CB 32.990 32.990 31.806 1.184 RESID 21 (M): H 7.862 7.862 8.223 -0.361 RESID 22 (A): N 125.190 125.190 130.632 -5.442 RESID 22 (A): HA 4.295 4.295 4.784 -0.489 RESID 22 (A): C 177.160 177.160 175.643 1.517 RESID 22 (A): CA 51.430 51.430 51.476 -0.046 RESID 22 (A): CB 18.380 18.380 19.530 -1.150 RESID 22 (A): H 8.020 8.020 8.498 -0.478 RESID 23 (W): N 121.410 121.410 124.325 -2.915 RESID 23 (W): HA 4.700 4.700 4.942 -0.242 RESID 23 (W): C 177.300 177.300 176.535 0.765 RESID 23 (W): CA 57.330 57.330 56.093 1.237 RESID 23 (W): CB 30.760 30.760 30.451 0.309 RESID 23 (W): H 7.831 7.831 9.598 -1.767 RESID 24 (K): N 123.240 123.240 119.260 3.980 RESID 24 (K): HA 4.672 4.672 4.482 0.190 RESID 24 (K): C 177.240 177.240 178.096 -0.856 RESID 24 (K): CA 55.310 55.310 55.291 0.019 RESID 24 (K): CB 33.570 33.570 33.217 0.353 RESID 24 (K): H 8.127 8.127 8.096 0.031 RESID 25 (D): N 119.330 119.330 121.333 -2.003 RESID 25 (D): HA 4.509 4.509 4.673 -0.164 RESID 25 (D): C 177.380 177.380 176.654 0.726 RESID 25 (D): CA 58.600 58.600 58.018 0.582 RESID 25 (D): CB 43.580 43.580 41.417 2.163 RESID 25 (D): H 8.268 8.268 8.419 -0.151 RESID 26 (C): N 113.790 113.790 115.858 -2.068 RESID 26 (C): HA 5.446 5.446 4.920 0.526 RESID 26 (C): C 175.350 175.350 173.260 2.090 RESID 26 (C): CA 52.180 52.180 58.144 -5.964 RESID 26 (C): CB 38.460 38.460 30.618 7.842 RESID 26 (C): H 8.859 8.859 8.561 0.298 RESID 27 (I): N 123.520 123.520 122.334 1.186 RESID 27 (I): HA 4.655 4.655 4.597 0.058 RESID 27 (I): C 174.910 174.910 173.259 1.651 RESID 27 (I): CA 60.080 60.080 59.619 0.461 RESID 27 (I): CB 40.130 40.130 41.788 -1.658 RESID 27 (I): H 9.092 9.092 9.103 -0.011 RESID 28 (I): N 128.950 128.950 128.975 -0.025 RESID 28 (I): HA 5.081 5.081 4.865 0.216 RESID 28 (I): C 175.610 175.610 174.690 0.920 RESID 28 (I): CA 57.920 57.920 58.178 -0.258 RESID 28 (I): CB 38.860 38.860 38.470 0.390 RESID 28 (I): H 9.102 9.102 8.983 0.119 RESID 29 (Q): N 125.250 125.250 126.617 -1.367 RESID 29 (Q): HA 4.767 4.767 4.925 -0.158 RESID 29 (Q): C 173.960 173.960 174.835 -0.875 RESID 29 (Q): CA 55.150 55.150 54.892 0.258 RESID 29 (Q): CB 31.780 31.780 31.933 -0.153 RESID 29 (Q): H 9.207 9.207 9.274 -0.067 RESID 30 (R): N 122.860 122.860 125.270 -2.410 RESID 30 (R): HA 5.352 5.352 4.928 0.424 RESID 30 (R): C 174.370 174.370 175.203 -0.833 RESID 30 (R): CA 53.970 53.970 55.547 -1.577 RESID 30 (R): CB 34.690 34.690 31.876 2.814 RESID 30 (R): H 8.345 8.345 9.043 -0.698 RESID 31 (Y): N 129.000 129.000 127.669 1.331 RESID 31 (Y): HA 5.082 5.082 4.941 0.141 RESID 31 (Y): C 176.100 176.100 174.773 1.327 RESID 31 (Y): CA 57.150 57.150 55.952 1.198 RESID 31 (Y): CB 40.840 40.840 40.006 0.834 RESID 31 (Y): H 10.000 10.000 9.748 0.252 RESID 32 (K): N 123.100 123.100 123.072 0.028 RESID 32 (K): HA 4.541 4.541 4.791 -0.250 RESID 32 (K): C 175.920 175.920 176.239 -0.319 RESID 32 (K): CA 56.330 56.330 54.527 1.803 RESID 32 (K): CB 35.680 35.680 35.365 0.315 RESID 32 (K): H 8.819 8.819 8.984 -0.165 RESID 33 (D): N 125.570 125.570 129.023 -3.453 RESID 33 (D): HA 4.311 4.311 4.357 -0.046 RESID 33 (D): C 176.370 176.370 176.355 0.015 RESID 33 (D): CA 55.850 55.850 55.567 0.283 RESID 33 (D): CB 39.770 39.770 39.499 0.271 RESID 33 (D): H 9.108 9.108 9.497 -0.389 RESID 34 (G): N 104.450 104.450 105.098 -0.648 RESID 34 (G): C 173.610 173.610 173.491 0.119 RESID 34 (G): CA 45.660 45.660 45.142 0.518 RESID 34 (G): H 8.576 8.576 8.704 -0.128 RESID 35 (D): N 119.510 119.510 119.261 0.249 RESID 35 (D): HA 5.075 5.075 4.663 0.412 RESID 35 (D): C 175.890 175.890 174.334 1.556 RESID 35 (D): CA 52.610 52.610 53.034 -0.424 RESID 35 (D): CB 43.860 43.860 43.717 0.143 RESID 35 (D): H 7.727 7.727 7.515 0.212 RESID 36 (V): N 122.140 122.140 122.119 0.021 RESID 36 (V): HA 3.673 3.673 3.348 0.325 RESID 36 (V): C 175.940 175.940 174.834 1.106 RESID 36 (V): CA 63.640 63.640 63.568 0.072 RESID 36 (V): CB 31.510 31.510 32.064 -0.554 RESID 36 (V): H 8.709 8.709 8.141 0.568 RESID 37 (N): N 127.390 127.390 127.983 -0.593 RESID 37 (N): HA 4.781 4.781 4.725 0.056 RESID 37 (N): C 174.940 174.940 174.790 0.150 RESID 37 (N): CA 53.900 53.900 53.484 0.416 RESID 37 (N): CB 41.840 41.840 40.452 1.388 RESID 37 (N): H 9.259 9.259 9.109 0.150 RESID 38 (N): N 115.230 115.230 117.834 -2.604 RESID 38 (N): HA 4.694 4.694 4.871 -0.177 RESID 38 (N): C 172.760 172.760 173.442 -0.682 RESID 38 (N): CA 52.640 52.640 52.050 0.590 RESID 38 (N): CB 43.820 43.820 41.413 2.407 RESID 38 (N): H 7.836 7.836 8.342 -0.506 RESID 39 (I): N 117.770 117.770 121.136 -3.366 RESID 39 (I): HA 4.747 4.747 4.210 0.537 RESID 39 (I): C 173.850 173.850 175.094 -1.244 RESID 39 (I): CA 59.720 59.720 60.665 -0.945 RESID 39 (I): CB 40.800 40.800 39.819 0.981 RESID 39 (I): H 7.927 7.927 8.131 -0.204 RESID 40 (Y): N 122.940 122.940 126.681 -3.741 RESID 40 (Y): HA 4.828 4.828 4.948 -0.120 RESID 40 (Y): C 174.790 174.790 174.603 0.187 RESID 40 (Y): CA 55.620 55.620 56.139 -0.519 RESID 40 (Y): CB 41.480 41.480 42.727 -1.247 RESID 40 (Y): H 9.170 9.170 9.073 0.097 RESID 41 (T): N 113.390 113.390 115.203 -1.813 RESID 41 (T): HA 5.329 5.329 4.651 0.678 RESID 41 (T): C 172.180 172.180 172.407 -0.227 RESID 41 (T): CA 59.080 59.080 60.868 -1.788 RESID 41 (T): CB 72.020 72.020 70.419 1.601 RESID 41 (T): H 8.675 8.675 8.325 0.350 RESID 42 (A): N 124.640 124.640 127.826 -3.186 RESID 42 (A): HA 4.477 4.477 4.978 -0.501 RESID 42 (A): C 175.610 175.610 174.846 0.764 RESID 42 (A): CA 51.360 51.360 50.744 0.616 RESID 42 (A): CB 24.130 24.130 22.727 1.403 RESID 42 (A): H 7.974 7.974 8.981 -1.007 RESID 43 (N): N 120.450 120.450 118.677 1.773 RESID 43 (N): HA 5.063 5.063 5.032 0.031 RESID 43 (N): C 173.950 173.950 174.755 -0.805 RESID 43 (N): CA 51.510 51.510 52.719 -1.209 RESID 43 (N): CB 39.340 39.340 40.157 -0.817 RESID 43 (N): H 9.139 9.139 9.050 0.089 RESID 44 (R): N 115.130 115.130 119.858 -4.728 RESID 44 (R): HA 3.639 3.639 4.011 -0.372 RESID 44 (R): C 178.050 178.050 175.670 2.380 RESID 44 (R): CA 57.180 57.180 56.929 0.251 RESID 44 (R): CB 31.960 31.960 29.573 2.388 RESID 44 (R): H 8.532 8.532 8.655 -0.123 RESID 45 (N): N 118.470 118.470 116.487 1.983 RESID 45 (N): HA 4.425 4.425 4.130 0.295 RESID 45 (N): C 174.380 174.380 173.457 0.923 RESID 45 (N): CA 54.540 54.540 54.296 0.244 RESID 45 (N): CB 36.530 36.530 36.970 -0.440 RESID 45 (N): H 7.821 7.821 8.530 -0.709 RESID 46 (E): N 118.810 118.810 119.597 -0.787 RESID 46 (E): HA 4.592 4.592 4.678 -0.086 RESID 46 (E): C 174.330 174.330 174.620 -0.290 RESID 46 (E): CA 55.310 55.310 54.535 0.775 RESID 46 (E): CB 33.380 33.380 33.643 -0.263 RESID 46 (E): H 7.505 7.505 7.788 -0.283 RESID 47 (E): N 122.760 122.760 126.840 -4.080 RESID 47 (E): HA 5.284 5.284 5.137 0.147 RESID 47 (E): C 176.870 176.870 176.573 0.297 RESID 47 (E): CA 54.690 54.690 55.918 -1.228 RESID 47 (E): CB 32.040 32.040 30.112 1.928 RESID 47 (E): H 8.353 8.353 8.895 -0.542 RESID 48 (I): N 121.000 121.000 122.200 -1.200 RESID 48 (I): HA 4.782 4.782 4.715 0.067 RESID 48 (I): C 174.560 174.560 175.138 -0.578 RESID 48 (I): CA 59.590 59.590 59.470 0.120 RESID 48 (I): CB 41.310 41.310 40.350 0.960 RESID 48 (I): H 9.274 9.274 8.956 0.318 RESID 49 (T): N 115.490 115.490 116.064 -0.574 RESID 49 (T): HA 4.994 4.994 5.082 -0.088 RESID 49 (T): C 174.710 174.710 173.506 1.204 RESID 49 (T): CA 61.030 61.030 61.821 -0.791 RESID 49 (T): CB 70.020 70.020 70.888 -0.868 RESID 49 (T): H 8.118 8.118 8.065 0.053 RESID 50 (I): N 128.130 128.130 126.112 2.018 RESID 50 (I): HA 3.700 3.700 3.991 -0.291 RESID 50 (I): C 175.000 175.000 175.149 -0.149 RESID 50 (I): CA 60.900 60.900 60.674 0.226 RESID 50 (I): CB 39.580 39.580 39.330 0.250 RESID 50 (I): H 8.805 8.805 9.064 -0.259 RESID 51 (E): N 123.510 123.510 128.130 -4.620 RESID 51 (E): HA 3.604 3.604 3.918 -0.314 RESID 51 (E): C 175.570 175.570 175.038 0.532 RESID 51 (E): CA 58.490 58.490 57.652 0.838 RESID 51 (E): CB 26.490 26.490 28.155 -1.665 RESID 51 (E): H 8.829 8.829 9.073 -0.244 RESID 52 (E): N 117.480 117.480 110.037 7.443 RESID 52 (E): HA 4.121 4.121 3.787 0.334 RESID 52 (E): C 176.020 176.020 174.893 1.127 RESID 52 (E): CA 56.590 56.590 57.419 -0.829 RESID 52 (E): CB 29.040 29.040 27.525 1.515 RESID 52 (E): H 7.161 7.161 8.524 -1.363 RESID 53 (Y): N 122.990 122.990 119.596 3.394 RESID 53 (Y): HA 4.764 4.764 4.580 0.184 RESID 53 (Y): C 175.260 175.260 174.871 0.389 RESID 53 (Y): CA 56.180 56.180 56.076 0.104 RESID 53 (Y): CB 39.050 39.050 39.240 -0.190 RESID 53 (Y): H 8.352 8.352 7.777 0.575 RESID 54 (K): N 122.720 122.720 125.758 -3.038 RESID 54 (K): HA 4.765 4.765 4.841 -0.076 RESID 54 (K): C 176.810 176.810 175.202 1.608 RESID 54 (K): CA 55.770 55.770 55.339 0.431 RESID 54 (K): CB 32.990 32.990 33.213 -0.223 RESID 54 (K): H 8.328 8.328 8.706 -0.378 RESID 55 (V): N 125.310 125.310 124.519 0.791 RESID 55 (V): HA 4.551 4.551 4.525 0.026 RESID 55 (V): C 173.980 173.980 174.032 -0.052 RESID 55 (V): CA 60.950 60.950 61.082 -0.132 RESID 55 (V): CB 35.710 35.710 34.731 0.979 RESID 55 (V): H 8.924 8.924 8.845 0.079 RESID 56 (F): N 127.450 127.450 129.495 -2.045 RESID 56 (F): HA 4.918 4.918 5.108 -0.190 RESID 56 (F): C 174.240 174.240 174.235 0.005 RESID 56 (F): CA 57.310 57.310 55.540 1.770 RESID 56 (F): CB 41.680 41.680 40.643 1.037 RESID 56 (F): H 9.064 9.064 9.036 0.028 RESID 57 (V): N 130.280 130.280 129.452 0.828 RESID 57 (V): HA 4.068 4.068 3.930 0.138 RESID 57 (V): C 175.310 175.310 174.634 0.676 RESID 57 (V): CA 61.770 61.770 61.682 0.088 RESID 57 (V): CB 31.720 31.720 31.842 -0.122 RESID 57 (V): H 7.908 7.908 8.818 -0.910 RESID 58 (N): N 124.480 124.480 127.429 -2.949 RESID 58 (N): HA 4.597 4.597 4.161 0.436 RESID 58 (N): C 177.610 177.610 176.222 1.388 RESID 58 (N): CA 51.560 51.560 52.799 -1.239 RESID 58 (N): CB 38.890 38.890 40.374 -1.484 RESID 58 (N): H 7.886 7.886 8.323 -0.437 RESID 59 (E): N 115.500 115.500 119.144 -3.644 RESID 59 (E): HA 3.945 3.945 4.032 -0.087 RESID 59 (E): C 175.740 175.740 175.771 -0.031 RESID 59 (E): CA 58.570 58.570 58.907 -0.337 RESID 59 (E): CB 28.850 28.850 29.043 -0.193 RESID 59 (E): H 8.585 8.585 8.922 -0.337 RESID 60 (A): N 123.070 123.070 119.719 3.351 RESID 60 (A): HA 4.708 4.708 4.395 0.313 RESID 60 (A): C 175.810 175.810 176.653 -0.843 RESID 60 (A): CA 50.560 50.560 51.569 -1.009 RESID 60 (A): CB 18.390 18.390 18.725 -0.335 RESID 60 (A): H 7.730 7.730 7.714 0.016 RESID 61 (C): N 107.570 107.570 114.831 -7.261 RESID 61 (C): HA 3.784 3.784 3.813 -0.029 RESID 61 (C): C 172.820 172.820 172.993 -0.173 RESID 61 (C): CA 54.720 54.720 59.149 -4.429 RESID 61 (C): CB 31.330 31.330 23.597 7.733 RESID 61 (C): H 7.729 7.729 7.359 0.370 RESID 62 (H): N 115.360 115.360 119.479 -4.119 RESID 62 (H): HA 5.011 5.011 4.708 0.303 RESID 62 (H): C 172.730 172.730 172.645 0.085 RESID 62 (H): CA 52.560 52.560 53.412 -0.852 RESID 62 (H): CB 29.740 29.740 32.597 -2.857 RESID 62 (H): H 7.800 7.800 7.478 0.322 RESID 63 (P): HA 5.142 5.142 4.510 0.632 RESID 63 (P): C 175.740 175.740 174.766 0.974 RESID 63 (P): CA 61.440 61.440 62.274 -0.834 RESID 63 (P): CB 32.460 32.460 32.333 0.127 RESID 64 (Y): N 118.700 118.700 121.679 -2.979 RESID 64 (Y): HA 4.476 4.476 4.894 -0.418 RESID 64 (Y): C 174.610 174.610 173.892 0.718 RESID 64 (Y): CA 56.690 56.690 55.443 1.247 RESID 64 (Y): CB 41.930 41.930 40.857 1.073 RESID 64 (Y): H 8.805 8.805 8.796 0.009 RESID 65 (P): HA 4.481 4.481 4.806 -0.325 RESID 65 (P): C 173.360 173.360 175.342 -1.982 RESID 65 (P): CA 62.750 62.750 62.396 0.354 RESID 65 (P): CB 34.420 34.420 33.453 0.967 RESID 66 (V): N 113.010 113.010 117.092 -4.082 RESID 66 (V): HA 3.847 3.847 3.791 0.056 RESID 66 (V): C 175.210 175.210 176.041 -0.831 RESID 66 (V): CA 63.900 63.900 63.730 0.170 RESID 66 (V): CB 32.870 32.870 32.072 0.798 RESID 66 (V): H 7.680 7.680 8.268 -0.588 RESID 67 (I): N 116.180 116.180 118.160 -1.980 RESID 67 (I): HA 4.832 4.832 4.991 -0.159 RESID 67 (I): C 176.980 176.980 175.745 1.235 RESID 67 (I): CA 58.900 58.900 59.684 -0.784 RESID 67 (I): CB 39.170 39.170 38.846 0.324 RESID 67 (I): H 7.227 7.227 7.437 -0.210 RESID 68 (L): N 126.140 126.140 128.809 -2.669 RESID 68 (L): HA 4.341 4.341 4.519 -0.178 RESID 68 (L): C 178.170 178.170 177.161 1.009 RESID 68 (L): CA 53.050 53.050 52.416 0.633 RESID 68 (L): CB 40.450 40.450 41.573 -1.123 RESID 68 (L): H 8.492 8.492 8.542 -0.050 RESID 69 (P): HA 4.237 4.237 4.233 0.004 RESID 69 (P): C 176.490 176.490 176.503 -0.013 RESID 69 (P): CA 65.130 65.130 65.029 0.101 RESID 69 (P): CB 31.700 31.700 31.529 0.171 RESID 70 (D): N 113.540 113.540 117.897 -4.357 RESID 70 (D): HA 4.538 4.538 4.489 0.049 RESID 70 (D): C 176.690 176.690 175.327 1.363 RESID 70 (D): CA 53.100 53.100 53.784 -0.684 RESID 70 (D): CB 39.400 39.400 41.014 -1.614 RESID 70 (D): H 7.138 7.138 7.783 -0.645 RESID 71 (K): N 111.520 111.520 118.029 -6.509 RESID 71 (K): HA 3.641 3.641 3.931 -0.290 RESID 71 (K): C 176.130 176.130 174.388 1.742 RESID 71 (K): CA 58.540 58.540 56.787 1.753 RESID 71 (K): CB 26.530 26.530 30.537 -4.007 RESID 71 (K): H 8.417 8.417 7.836 0.581 RESID 72 (S): N 117.210 117.210 114.758 2.452 RESID 72 (S): HA 4.725 4.725 5.074 -0.349 RESID 72 (S): C 172.220 172.220 174.079 -1.859 RESID 72 (S): CA 59.360 59.360 57.189 2.171 RESID 72 (S): CB 63.970 63.970 64.841 -0.871 RESID 72 (S): H 8.224 8.224 7.600 0.624 RESID 73 (V): N 119.690 119.690 126.912 -7.222 RESID 73 (V): HA 4.897 4.897 4.116 0.781 RESID 73 (V): C 176.110 176.110 174.236 1.874 RESID 73 (V): CA 61.030 61.030 61.855 -0.825 RESID 73 (V): CB 35.230 35.230 31.692 3.538 RESID 73 (V): H 8.652 8.652 9.232 -0.580 RESID 74 (L): N 125.700 125.700 130.823 -5.123 RESID 74 (L): HA 5.653 5.653 5.101 0.552 RESID 74 (L): C 176.930 176.930 176.476 0.454 RESID 74 (L): CA 52.900 52.900 53.744 -0.844 RESID 74 (L): CB 45.120 45.120 42.770 2.350 RESID 74 (L): H 9.384 9.384 8.817 0.567 RESID 75 (S): N 113.950 113.950 121.259 -7.309 RESID 75 (S): HA 4.643 4.643 4.566 0.077 RESID 75 (S): C 173.860 173.860 173.581 0.279 RESID 75 (S): CA 56.870 56.870 56.861 0.009 RESID 75 (S): CB 65.770 65.770 64.301 1.469 RESID 75 (S): H 8.779 8.779 9.015 -0.236 RESID 76 (G): N 112.190 112.190 111.796 0.394 RESID 76 (G): C 172.910 172.910 172.633 0.277 RESID 76 (G): CA 45.230 45.230 44.398 0.832 RESID 76 (G): H 8.964 8.964 8.348 0.616 RESID 77 (D): N 117.990 117.990 123.697 -5.707 RESID 77 (D): HA 4.657 4.657 4.846 -0.189 RESID 77 (D): C 175.280 175.280 174.443 0.837 RESID 77 (D): CA 52.130 52.130 52.822 -0.692 RESID 77 (D): CB 44.440 44.440 45.782 -1.342 RESID 77 (D): H 8.510 8.510 8.499 0.011 RESID 78 (F): N 121.600 121.600 118.785 2.815 RESID 78 (F): HA 5.148 5.148 4.649 0.499 RESID 78 (F): C 178.580 178.580 178.163 0.417 RESID 78 (F): CA 58.360 58.360 59.369 -1.009 RESID 78 (F): CB 40.100 40.100 39.184 0.916 RESID 78 (F): H 9.561 9.561 9.022 0.539 RESID 79 (T): N 121.410 121.410 120.339 1.071 RESID 79 (T): HA 3.844 3.844 3.953 -0.109 RESID 79 (T): C 176.650 176.650 176.198 0.452 RESID 79 (T): CA 65.310 65.310 66.474 -1.164 RESID 79 (T): CB 68.770 68.770 68.221 0.549 RESID 79 (T): H 9.131 9.131 8.556 0.575 RESID 80 (S): N 114.950 114.950 117.509 -2.559 RESID 80 (S): HA 4.296 4.296 4.496 -0.200 RESID 80 (S): C 175.280 175.280 175.835 -0.555 RESID 80 (S): CA 59.640 59.640 61.156 -1.516 RESID 80 (S): CB 63.090 63.090 62.620 0.470 RESID 80 (S): H 8.374 8.374 8.556 -0.182 RESID 81 (A): N 124.730 124.730 121.808 2.922 RESID 81 (A): HA 4.212 4.212 4.374 -0.162 RESID 81 (A): C 178.240 178.240 177.532 0.708 RESID 81 (A): CA 53.230 53.230 53.592 -0.362 RESID 81 (A): CB 18.700 18.700 18.793 -0.093 RESID 81 (A): H 7.915 7.915 7.828 0.087 RESID 82 (Y): N 118.210 118.210 118.405 -0.195 RESID 82 (Y): HA 4.391 4.391 4.680 -0.289 RESID 82 (Y): C 175.840 175.840 176.426 -0.586 RESID 82 (Y): CA 58.410 58.410 58.446 -0.036 RESID 82 (Y): CB 38.880 38.880 40.008 -1.128 RESID 82 (Y): H 7.761 7.761 7.650 0.111 RESID 83 (A): N 124.170 124.170 119.397 4.773 RESID 83 (A): HA 4.229 4.229 4.357 -0.129 RESID 83 (A): C 177.310 177.310 177.353 -0.043 RESID 83 (A): CA 52.310 52.310 51.570 0.740 RESID 83 (A): CB 19.650 19.650 18.959 0.691 RESID 83 (A): H 7.758 7.758 8.342 -0.584 RESID 84 (D): N 119.930 119.930 117.870 2.060 RESID 84 (D): HA 4.580 4.580 4.269 0.311 RESID 84 (D): C 176.440 176.440 177.023 -0.583 RESID 84 (D): CA 54.280 54.280 57.514 -3.233 RESID 84 (D): CB 41.360 41.360 39.948 1.412 RESID 84 (D): H 8.095 8.095 8.023 0.072 RESID 85 (D): N 120.680 120.680 119.491 1.189 RESID 85 (D): HA 4.599 4.599 4.122 0.477 RESID 85 (D): C 176.470 176.470 175.272 1.198 RESID 85 (D): CA 54.280 54.280 56.663 -2.383 RESID 85 (D): CB 41.340 41.340 40.472 0.868 RESID 85 (D): H 8.211 8.211 8.346 -0.135 RESID 86 (D): N 120.940 120.940 122.314 -1.374 RESID 86 (D): HA 4.602 4.602 4.560 0.042 RESID 86 (D): C 176.960 176.960 175.918 1.042 RESID 86 (D): CA 54.540 54.540 54.997 -0.457 RESID 86 (D): CB 41.300 41.300 41.043 0.257 RESID 86 (D): H 8.284 8.284 8.220 0.064 RESID 87 (E): N 121.200 121.200 124.009 -2.809 RESID 87 (E): HA 4.329 4.329 4.284 0.045 RESID 87 (E): C 177.110 177.110 175.918 1.192 RESID 87 (E): CA 56.740 56.740 57.177 -0.437 RESID 87 (E): CB 30.010 30.010 29.675 0.334 RESID 87 (E): H 8.341 8.341 8.548 -0.207 RESID 88 (S): N 117.100 117.100 118.478 -1.378 RESID 88 (S): HA 4.467 4.467 4.502 -0.035 RESID 88 (S): C 174.200 174.200 174.350 -0.150 RESID 88 (S): CA 58.590 58.590 58.569 0.021 RESID 88 (S): CB 63.930 63.930 63.482 0.448 RESID 88 (S): H 8.331 8.331 8.608 -0.277 N HA C CA CB H RESID 13 (E): -2.279 -0.309 1.030 1.392 -0.814 -0.004 RESID 14 (N): -2.263 0.027 0.175 -0.837 -0.251 -0.426 RESID 15 (L): 5.143 -0.431 1.994 1.716 -2.792 0.331 RESID 16 (Y): -2.903 -0.048 2.360 0.098 1.596 -0.812 RESID 17 (F): -3.523 -0.108 0.206 -0.326 -1.331 -0.035 RESID 18 (Q): 0.669 -0.218 0.944 0.491 0.093 -0.094 RESID 19 (G): -2.712 ----- 1.533 0.453 ----- -0.121 RESID 21 (M): -4.202 -0.293 -0.077 -0.339 1.184 -0.361 RESID 22 (A): -5.442 -0.489 1.517 -0.046 -1.150 -0.478 RESID 23 (W): -2.915 -0.242 0.765 1.237 0.309 -1.767 RESID 24 (K): 3.980 0.190 -0.856 0.019 0.353 0.031 RESID 25 (D): -2.003 -0.164 0.726 0.582 2.163 -0.151 RESID 26 (C): -2.068 0.526 2.090 -5.964 7.842 0.298 RESID 27 (I): 1.186 0.058 1.651 0.461 -1.658 -0.011 RESID 28 (I): -0.025 0.216 0.920 -0.258 0.390 0.119 RESID 29 (Q): -1.367 -0.158 -0.875 0.258 -0.153 -0.067 RESID 30 (R): -2.410 0.424 -0.833 -1.577 2.814 -0.698 RESID 31 (Y): 1.331 0.141 1.327 1.198 0.834 0.252 RESID 32 (K): 0.028 -0.250 -0.319 1.803 0.315 -0.165 RESID 33 (D): -3.453 -0.046 0.015 0.283 0.271 -0.389 RESID 34 (G): -0.648 ----- 0.119 0.518 ----- -0.128 RESID 35 (D): 0.249 0.412 1.556 -0.424 0.143 0.212 RESID 36 (V): 0.021 0.325 1.106 0.072 -0.554 0.568 RESID 37 (N): -0.593 0.056 0.150 0.416 1.388 0.150 RESID 38 (N): -2.604 -0.177 -0.682 0.590 2.407 -0.506 RESID 39 (I): -3.366 0.537 -1.244 -0.945 0.981 -0.204 RESID 40 (Y): -3.741 -0.120 0.187 -0.519 -1.247 0.097 RESID 41 (T): -1.813 0.678 -0.227 -1.788 1.601 0.350 RESID 42 (A): -3.186 -0.501 0.764 0.616 1.403 -1.007 RESID 43 (N): 1.773 0.031 -0.805 -1.209 -0.817 0.089 RESID 44 (R): -4.728 -0.372 2.380 0.251 2.388 -0.123 RESID 45 (N): 1.983 0.295 0.923 0.244 -0.440 -0.709 RESID 46 (E): -0.787 -0.086 -0.290 0.775 -0.263 -0.283 RESID 47 (E): -4.080 0.147 0.297 -1.228 1.928 -0.542 RESID 48 (I): -1.200 0.067 -0.578 0.120 0.960 0.318 RESID 49 (T): -0.574 -0.088 1.204 -0.791 -0.868 0.053 RESID 50 (I): 2.018 -0.291 -0.149 0.226 0.250 -0.259 RESID 51 (E): -4.620 -0.314 0.532 0.838 -1.665 -0.244 RESID 52 (E): 7.443 0.334 1.127 -0.829 1.515 -1.363 RESID 53 (Y): 3.394 0.184 0.389 0.104 -0.190 0.575 RESID 54 (K): -3.038 -0.076 1.608 0.431 -0.223 -0.378 RESID 55 (V): 0.791 0.026 -0.052 -0.132 0.979 0.079 RESID 56 (F): -2.045 -0.190 0.005 1.770 1.037 0.028 RESID 57 (V): 0.828 0.138 0.676 0.088 -0.122 -0.910 RESID 58 (N): -2.949 0.436 1.388 -1.239 -1.484 -0.437 RESID 59 (E): -3.644 -0.087 -0.031 -0.337 -0.193 -0.337 RESID 60 (A): 3.351 0.313 -0.843 -1.009 -0.335 0.016 RESID 61 (C): -7.261 -0.029 -0.173 -4.429 7.733 0.370 RESID 62 (H): -4.119 0.303 0.085 -0.852 -2.857 0.322 RESID 63 (P): ----- 0.632 0.974 -0.834 0.127 ----- RESID 64 (Y): -2.979 -0.418 0.718 1.247 1.073 0.009 RESID 65 (P): ----- -0.325 -1.982 0.354 0.967 ----- RESID 66 (V): -4.082 0.056 -0.831 0.170 0.798 -0.588 RESID 67 (I): -1.980 -0.159 1.235 -0.784 0.324 -0.210 RESID 68 (L): -2.669 -0.178 1.009 0.633 -1.123 -0.050 RESID 69 (P): ----- 0.004 -0.013 0.101 0.171 ----- RESID 70 (D): -4.357 0.049 1.363 -0.684 -1.614 -0.645 RESID 71 (K): -6.509 -0.290 1.742 1.753 -4.007 0.581 RESID 72 (S): 2.452 -0.349 -1.859 2.171 -0.871 0.624 RESID 73 (V): -7.222 0.781 1.874 -0.825 3.538 -0.580 RESID 74 (L): -5.123 0.552 0.454 -0.844 2.350 0.567 RESID 75 (S): -7.309 0.077 0.279 0.009 1.469 -0.236 RESID 76 (G): 0.394 ----- 0.277 0.832 ----- 0.616 RESID 77 (D): -5.707 -0.189 0.837 -0.692 -1.342 0.011 RESID 78 (F): 2.815 0.499 0.417 -1.009 0.916 0.539 RESID 79 (T): 1.071 -0.109 0.452 -1.164 0.549 0.575 RESID 80 (S): -2.559 -0.200 -0.555 -1.516 0.470 -0.182 RESID 81 (A): 2.922 -0.162 0.708 -0.362 -0.093 0.087 RESID 82 (Y): -0.195 -0.289 -0.586 -0.036 -1.128 0.111 RESID 83 (A): 4.773 -0.129 -0.043 0.740 0.691 -0.584 RESID 84 (D): 2.060 0.311 -0.583 -3.233 1.412 0.072 RESID 85 (D): 1.189 0.477 1.198 -2.383 0.868 -0.135 RESID 86 (D): -1.374 0.042 1.042 -0.457 0.257 0.064 RESID 87 (E): -2.809 0.045 1.192 -0.437 0.334 -0.207 RESID 88 (S): -1.378 -0.035 -0.150 0.021 0.448 -0.277 DATA CS_STAT_INFO N RMS: 3.327 ppm Count: 73 Average Difference: 1.349 +/- 3.062 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 79 Average Difference: -0.031 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 76 Average Difference: -0.464 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 76 Average Difference: 0.190 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.862 ppm Count: 73 Average Difference: -0.388 +/- 1.834 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 73 Average Difference: 0.118 +/- 0.453 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 122.937 -2.587 RESID 12 (R): HA 4.270 4.270 4.258 0.012 RESID 12 (R): C 177.000 177.000 175.507 1.493 RESID 12 (R): CA 56.540 56.540 56.665 -0.125 RESID 12 (R): CB 30.550 30.550 29.159 1.391 RESID 12 (R): H 8.158 8.158 8.642 -0.484 RESID 13 (E): N 120.740 120.740 126.594 -5.854 RESID 13 (E): HA 4.180 4.180 4.508 -0.328 RESID 13 (E): C 176.890 176.890 175.080 1.810 RESID 13 (E): CA 57.510 57.510 55.931 1.579 RESID 13 (E): CB 29.480 29.480 29.441 0.039 RESID 13 (E): H 8.623 8.623 8.279 0.344 RESID 14 (N): N 118.460 118.460 121.422 -2.962 RESID 14 (N): HA 4.697 4.697 4.840 -0.143 RESID 14 (N): C 175.760 175.760 174.097 1.663 RESID 14 (N): CA 53.640 53.640 52.675 0.965 RESID 14 (N): CB 38.780 38.780 39.778 -0.998 RESID 14 (N): H 8.281 8.281 8.217 0.064 RESID 15 (L): N 121.630 121.630 121.075 0.555 RESID 15 (L): HA 4.174 4.174 4.573 -0.399 RESID 15 (L): C 177.510 177.510 177.383 0.127 RESID 15 (L): CA 55.820 55.820 53.803 2.017 RESID 15 (L): CB 42.230 42.230 43.552 -1.322 RESID 15 (L): H 7.987 7.987 8.573 -0.586 RESID 16 (Y): N 118.950 118.950 122.967 -4.017 RESID 16 (Y): HA 4.445 4.445 4.419 0.026 RESID 16 (Y): C 176.240 176.240 174.223 2.017 RESID 16 (Y): CA 58.180 58.180 57.264 0.916 RESID 16 (Y): CB 38.540 38.540 36.706 1.834 RESID 16 (Y): H 7.930 7.930 8.279 -0.349 RESID 17 (F): N 120.450 120.450 124.124 -3.674 RESID 17 (F): HA 4.500 4.500 4.648 -0.148 RESID 17 (F): C 176.000 176.000 175.550 0.450 RESID 17 (F): CA 57.820 57.820 56.357 1.463 RESID 17 (F): CB 39.290 39.290 41.023 -1.733 RESID 17 (F): H 7.905 7.905 7.639 0.266 RESID 18 (Q): N 121.060 121.060 121.840 -0.780 RESID 18 (Q): HA 4.202 4.202 4.173 0.029 RESID 18 (Q): C 176.650 176.650 176.887 -0.237 RESID 18 (Q): CA 56.130 56.130 55.882 0.249 RESID 18 (Q): CB 28.920 28.920 29.361 -0.441 RESID 18 (Q): H 8.108 8.108 8.469 -0.361 RESID 19 (G): N 108.550 108.550 109.009 -0.459 RESID 19 (G): C 174.300 174.300 173.029 1.271 RESID 19 (G): CA 45.480 45.480 44.441 1.039 RESID 19 (G): H 7.992 7.992 8.298 -0.306 RESID 21 (M): N 120.770 120.770 127.250 -6.480 RESID 21 (M): HA 4.209 4.209 4.504 -0.295 RESID 21 (M): C 175.130 175.130 175.285 -0.155 RESID 21 (M): CA 55.080 55.080 55.536 -0.456 RESID 21 (M): CB 32.990 32.990 33.610 -0.620 RESID 21 (M): H 7.862 7.862 8.415 -0.553 RESID 22 (A): N 125.190 125.190 130.140 -4.950 RESID 22 (A): HA 4.295 4.295 4.545 -0.250 RESID 22 (A): C 177.160 177.160 177.080 0.080 RESID 22 (A): CA 51.430 51.430 51.871 -0.441 RESID 22 (A): CB 18.380 18.380 18.663 -0.283 RESID 22 (A): H 8.020 8.020 8.388 -0.368 RESID 23 (W): N 121.410 121.410 124.874 -3.464 RESID 23 (W): HA 4.700 4.700 4.888 -0.188 RESID 23 (W): C 177.300 177.300 176.113 1.187 RESID 23 (W): CA 57.330 57.330 56.274 1.056 RESID 23 (W): CB 30.760 30.760 30.559 0.201 RESID 23 (W): H 7.831 7.831 8.445 -0.614 RESID 24 (K): N 123.240 123.240 119.306 3.934 RESID 24 (K): HA 4.672 4.672 4.581 0.091 RESID 24 (K): C 177.240 177.240 177.757 -0.517 RESID 24 (K): CA 55.310 55.310 55.472 -0.162 RESID 24 (K): CB 33.570 33.570 33.953 -0.383 RESID 24 (K): H 8.127 8.127 8.327 -0.200 RESID 25 (D): N 119.330 119.330 120.398 -1.068 RESID 25 (D): HA 4.509 4.509 4.723 -0.214 RESID 25 (D): C 177.380 177.380 176.235 1.145 RESID 25 (D): CA 58.600 58.600 57.904 0.696 RESID 25 (D): CB 43.580 43.580 41.395 2.185 RESID 25 (D): H 8.268 8.268 8.804 -0.536 RESID 26 (C): N 113.790 113.790 116.135 -2.345 RESID 26 (C): HA 5.446 5.446 5.065 0.381 RESID 26 (C): C 175.350 175.350 173.371 1.979 RESID 26 (C): CA 52.180 52.180 58.106 -5.926 RESID 26 (C): CB 38.460 38.460 30.574 7.886 RESID 26 (C): H 8.859 8.859 8.489 0.370 RESID 27 (I): N 123.520 123.520 122.944 0.576 RESID 27 (I): HA 4.655 4.655 4.612 0.043 RESID 27 (I): C 174.910 174.910 173.275 1.635 RESID 27 (I): CA 60.080 60.080 59.627 0.453 RESID 27 (I): CB 40.130 40.130 41.638 -1.508 RESID 27 (I): H 9.092 9.092 9.249 -0.157 RESID 28 (I): N 128.950 128.950 129.149 -0.199 RESID 28 (I): HA 5.081 5.081 5.175 -0.094 RESID 28 (I): C 175.610 175.610 174.809 0.801 RESID 28 (I): CA 57.920 57.920 57.970 -0.050 RESID 28 (I): CB 38.860 38.860 38.600 0.260 RESID 28 (I): H 9.102 9.102 8.831 0.271 RESID 29 (Q): N 125.250 125.250 126.639 -1.389 RESID 29 (Q): HA 4.767 4.767 4.774 -0.007 RESID 29 (Q): C 173.960 173.960 174.813 -0.853 RESID 29 (Q): CA 55.150 55.150 54.751 0.399 RESID 29 (Q): CB 31.780 31.780 31.297 0.483 RESID 29 (Q): H 9.207 9.207 9.153 0.054 RESID 30 (R): N 122.860 122.860 125.562 -2.702 RESID 30 (R): HA 5.352 5.352 4.815 0.537 RESID 30 (R): C 174.370 174.370 175.075 -0.705 RESID 30 (R): CA 53.970 53.970 55.459 -1.489 RESID 30 (R): CB 34.690 34.690 31.633 3.057 RESID 30 (R): H 8.345 8.345 8.881 -0.536 RESID 31 (Y): N 129.000 129.000 128.302 0.698 RESID 31 (Y): HA 5.082 5.082 4.949 0.133 RESID 31 (Y): C 176.100 176.100 174.911 1.189 RESID 31 (Y): CA 57.150 57.150 57.737 -0.587 RESID 31 (Y): CB 40.840 40.840 39.596 1.244 RESID 31 (Y): H 10.000 10.000 9.758 0.242 RESID 32 (K): N 123.100 123.100 125.351 -2.251 RESID 32 (K): HA 4.541 4.541 4.638 -0.097 RESID 32 (K): C 175.920 175.920 176.472 -0.552 RESID 32 (K): CA 56.330 56.330 54.812 1.518 RESID 32 (K): CB 35.680 35.680 33.105 2.575 RESID 32 (K): H 8.819 8.819 8.547 0.272 RESID 33 (D): N 125.570 125.570 128.151 -2.581 RESID 33 (D): HA 4.311 4.311 4.395 -0.084 RESID 33 (D): C 176.370 176.370 176.088 0.282 RESID 33 (D): CA 55.850 55.850 55.613 0.237 RESID 33 (D): CB 39.770 39.770 39.589 0.181 RESID 33 (D): H 9.108 9.108 8.801 0.307 RESID 34 (G): N 104.450 104.450 104.408 0.042 RESID 34 (G): C 173.610 173.610 173.938 -0.328 RESID 34 (G): CA 45.660 45.660 45.260 0.401 RESID 34 (G): H 8.576 8.576 8.835 -0.259 RESID 35 (D): N 119.510 119.510 120.282 -0.772 RESID 35 (D): HA 5.075 5.075 4.885 0.190 RESID 35 (D): C 175.890 175.890 174.864 1.026 RESID 35 (D): CA 52.610 52.610 52.734 -0.124 RESID 35 (D): CB 43.860 43.860 43.582 0.278 RESID 35 (D): H 7.727 7.727 7.702 0.025 RESID 36 (V): N 122.140 122.140 120.680 1.460 RESID 36 (V): HA 3.673 3.673 3.407 0.266 RESID 36 (V): C 175.940 175.940 174.825 1.115 RESID 36 (V): CA 63.640 63.640 62.247 1.393 RESID 36 (V): CB 31.510 31.510 32.141 -0.631 RESID 36 (V): H 8.709 8.709 8.288 0.421 RESID 37 (N): N 127.390 127.390 128.624 -1.234 RESID 37 (N): HA 4.781 4.781 4.643 0.138 RESID 37 (N): C 174.940 174.940 175.074 -0.134 RESID 37 (N): CA 53.900 53.900 54.465 -0.565 RESID 37 (N): CB 41.840 41.840 39.723 2.117 RESID 37 (N): H 9.259 9.259 8.791 0.468 RESID 38 (N): N 115.230 115.230 117.435 -2.205 RESID 38 (N): HA 4.694 4.694 4.774 -0.080 RESID 38 (N): C 172.760 172.760 173.347 -0.587 RESID 38 (N): CA 52.640 52.640 51.972 0.668 RESID 38 (N): CB 43.820 43.820 41.306 2.514 RESID 38 (N): H 7.836 7.836 8.107 -0.272 RESID 39 (I): N 117.770 117.770 121.004 -3.234 RESID 39 (I): HA 4.747 4.747 4.145 0.602 RESID 39 (I): C 173.850 173.850 174.645 -0.795 RESID 39 (I): CA 59.720 59.720 60.675 -0.954 RESID 39 (I): CB 40.800 40.800 39.145 1.655 RESID 39 (I): H 7.927 7.927 8.192 -0.265 RESID 40 (Y): N 122.940 122.940 126.452 -3.512 RESID 40 (Y): HA 4.828 4.828 4.855 -0.027 RESID 40 (Y): C 174.790 174.790 175.159 -0.369 RESID 40 (Y): CA 55.620 55.620 56.507 -0.887 RESID 40 (Y): CB 41.480 41.480 42.740 -1.260 RESID 40 (Y): H 9.170 9.170 9.226 -0.056 RESID 41 (T): N 113.390 113.390 115.229 -1.839 RESID 41 (T): HA 5.329 5.329 4.687 0.642 RESID 41 (T): C 172.180 172.180 172.288 -0.108 RESID 41 (T): CA 59.080 59.080 61.257 -2.177 RESID 41 (T): CB 72.020 72.020 70.554 1.466 RESID 41 (T): H 8.675 8.675 8.356 0.319 RESID 42 (A): N 124.640 124.640 127.766 -3.126 RESID 42 (A): HA 4.477 4.477 4.963 -0.486 RESID 42 (A): C 175.610 175.610 175.032 0.578 RESID 42 (A): CA 51.360 51.360 50.201 1.159 RESID 42 (A): CB 24.130 24.130 22.686 1.444 RESID 42 (A): H 7.974 7.974 8.996 -1.022 RESID 43 (N): N 120.450 120.450 119.123 1.327 RESID 43 (N): HA 5.063 5.063 4.880 0.183 RESID 43 (N): C 173.950 173.950 174.998 -1.048 RESID 43 (N): CA 51.510 51.510 52.888 -1.378 RESID 43 (N): CB 39.340 39.340 40.964 -1.624 RESID 43 (N): H 9.139 9.139 9.267 -0.128 RESID 44 (R): N 115.130 115.130 120.932 -5.802 RESID 44 (R): HA 3.639 3.639 3.995 -0.356 RESID 44 (R): C 178.050 178.050 175.249 2.801 RESID 44 (R): CA 57.180 57.180 56.949 0.231 RESID 44 (R): CB 31.960 31.960 28.892 3.068 RESID 44 (R): H 8.532 8.532 8.562 -0.030 RESID 45 (N): N 118.470 118.470 117.768 0.702 RESID 45 (N): HA 4.425 4.425 4.179 0.246 RESID 45 (N): C 174.380 174.380 173.491 0.889 RESID 45 (N): CA 54.540 54.540 54.169 0.372 RESID 45 (N): CB 36.530 36.530 36.974 -0.444 RESID 45 (N): H 7.821 7.821 8.612 -0.791 RESID 46 (E): N 118.810 118.810 120.260 -1.450 RESID 46 (E): HA 4.592 4.592 4.681 -0.089 RESID 46 (E): C 174.330 174.330 174.631 -0.301 RESID 46 (E): CA 55.310 55.310 54.904 0.407 RESID 46 (E): CB 33.380 33.380 33.085 0.295 RESID 46 (E): H 7.505 7.505 7.863 -0.358 RESID 47 (E): N 122.760 122.760 128.169 -5.409 RESID 47 (E): HA 5.284 5.284 5.166 0.118 RESID 47 (E): C 176.870 176.870 176.794 0.076 RESID 47 (E): CA 54.690 54.690 56.702 -2.012 RESID 47 (E): CB 32.040 32.040 29.752 2.288 RESID 47 (E): H 8.353 8.353 8.960 -0.608 RESID 48 (I): N 121.000 121.000 121.110 -0.110 RESID 48 (I): HA 4.782 4.782 4.689 0.093 RESID 48 (I): C 174.560 174.560 174.632 -0.072 RESID 48 (I): CA 59.590 59.590 59.380 0.210 RESID 48 (I): CB 41.310 41.310 41.038 0.272 RESID 48 (I): H 9.274 9.274 8.967 0.307 RESID 49 (T): N 115.490 115.490 115.947 -0.457 RESID 49 (T): HA 4.994 4.994 5.023 -0.029 RESID 49 (T): C 174.710 174.710 173.490 1.220 RESID 49 (T): CA 61.030 61.030 61.443 -0.413 RESID 49 (T): CB 70.020 70.020 70.475 -0.455 RESID 49 (T): H 8.118 8.118 8.067 0.051 RESID 50 (I): N 128.130 128.130 126.336 1.794 RESID 50 (I): HA 3.700 3.700 4.067 -0.367 RESID 50 (I): C 175.000 175.000 175.160 -0.160 RESID 50 (I): CA 60.900 60.900 60.682 0.218 RESID 50 (I): CB 39.580 39.580 39.390 0.190 RESID 50 (I): H 8.805 8.805 9.103 -0.298 RESID 51 (E): N 123.510 123.510 128.359 -4.849 RESID 51 (E): HA 3.604 3.604 3.899 -0.295 RESID 51 (E): C 175.570 175.570 175.048 0.522 RESID 51 (E): CA 58.490 58.490 57.619 0.871 RESID 51 (E): CB 26.490 26.490 28.076 -1.586 RESID 51 (E): H 8.829 8.829 9.066 -0.237 RESID 52 (E): N 117.480 117.480 109.519 7.961 RESID 52 (E): HA 4.121 4.121 3.799 0.322 RESID 52 (E): C 176.020 176.020 175.123 0.897 RESID 52 (E): CA 56.590 56.590 57.601 -1.011 RESID 52 (E): CB 29.040 29.040 27.711 1.329 RESID 52 (E): H 7.161 7.161 8.543 -1.382 RESID 53 (Y): N 122.990 122.990 119.622 3.368 RESID 53 (Y): HA 4.764 4.764 4.550 0.214 RESID 53 (Y): C 175.260 175.260 175.264 -0.004 RESID 53 (Y): CA 56.180 56.180 56.059 0.121 RESID 53 (Y): CB 39.050 39.050 38.499 0.550 RESID 53 (Y): H 8.352 8.352 7.555 0.797 RESID 54 (K): N 122.720 122.720 125.762 -3.042 RESID 54 (K): HA 4.765 4.765 4.767 -0.002 RESID 54 (K): C 176.810 176.810 175.458 1.352 RESID 54 (K): CA 55.770 55.770 55.940 -0.170 RESID 54 (K): CB 32.990 32.990 32.960 0.030 RESID 54 (K): H 8.328 8.328 8.732 -0.404 RESID 55 (V): N 125.310 125.310 126.025 -0.715 RESID 55 (V): HA 4.551 4.551 4.536 0.015 RESID 55 (V): C 173.980 173.980 174.050 -0.070 RESID 55 (V): CA 60.950 60.950 60.617 0.334 RESID 55 (V): CB 35.710 35.710 34.168 1.542 RESID 55 (V): H 8.924 8.924 8.933 -0.009 RESID 56 (F): N 127.450 127.450 128.987 -1.537 RESID 56 (F): HA 4.918 4.918 5.023 -0.105 RESID 56 (F): C 174.240 174.240 173.867 0.373 RESID 56 (F): CA 57.310 57.310 55.266 2.044 RESID 56 (F): CB 41.680 41.680 40.980 0.700 RESID 56 (F): H 9.064 9.064 9.391 -0.327 RESID 57 (V): N 130.280 130.280 129.531 0.749 RESID 57 (V): HA 4.068 4.068 4.007 0.061 RESID 57 (V): C 175.310 175.310 174.518 0.792 RESID 57 (V): CA 61.770 61.770 61.528 0.242 RESID 57 (V): CB 31.720 31.720 31.773 -0.054 RESID 57 (V): H 7.908 7.908 8.682 -0.774 RESID 58 (N): N 124.480 124.480 125.849 -1.369 RESID 58 (N): HA 4.597 4.597 4.268 0.329 RESID 58 (N): C 177.610 177.610 176.530 1.080 RESID 58 (N): CA 51.560 51.560 52.013 -0.453 RESID 58 (N): CB 38.890 38.890 40.839 -1.949 RESID 58 (N): H 7.886 7.886 8.344 -0.458 RESID 59 (E): N 115.500 115.500 120.483 -4.983 RESID 59 (E): HA 3.945 3.945 4.077 -0.132 RESID 59 (E): C 175.740 175.740 176.243 -0.503 RESID 59 (E): CA 58.570 58.570 58.751 -0.181 RESID 59 (E): CB 28.850 28.850 29.164 -0.314 RESID 59 (E): H 8.585 8.585 8.777 -0.192 RESID 60 (A): N 123.070 123.070 120.051 3.019 RESID 60 (A): HA 4.708 4.708 4.427 0.281 RESID 60 (A): C 175.810 175.810 176.437 -0.627 RESID 60 (A): CA 50.560 50.560 51.297 -0.737 RESID 60 (A): CB 18.390 18.390 18.606 -0.216 RESID 60 (A): H 7.730 7.730 7.702 0.028 RESID 61 (C): N 107.570 107.570 114.972 -7.402 RESID 61 (C): HA 3.784 3.784 3.910 -0.126 RESID 61 (C): C 172.820 172.820 173.198 -0.378 RESID 61 (C): CA 54.720 54.720 59.270 -4.550 RESID 61 (C): CB 31.330 31.330 23.607 7.723 RESID 61 (C): H 7.729 7.729 7.554 0.175 RESID 62 (H): N 115.360 115.360 120.146 -4.786 RESID 62 (H): HA 5.011 5.011 4.837 0.174 RESID 62 (H): C 172.730 172.730 172.877 -0.147 RESID 62 (H): CA 52.560 52.560 53.516 -0.956 RESID 62 (H): CB 29.740 29.740 32.582 -2.842 RESID 62 (H): H 7.800 7.800 7.498 0.302 RESID 63 (P): HA 5.142 5.142 4.884 0.258 RESID 63 (P): C 175.740 175.740 174.941 0.799 RESID 63 (P): CA 61.440 61.440 62.146 -0.706 RESID 63 (P): CB 32.460 32.460 32.606 -0.146 RESID 64 (Y): N 118.700 118.700 122.609 -3.909 RESID 64 (Y): HA 4.476 4.476 4.860 -0.384 RESID 64 (Y): C 174.610 174.610 173.641 0.969 RESID 64 (Y): CA 56.690 56.690 55.765 0.925 RESID 64 (Y): CB 41.930 41.930 41.423 0.507 RESID 64 (Y): H 8.805 8.805 9.053 -0.248 RESID 65 (P): HA 4.481 4.481 4.677 -0.196 RESID 65 (P): C 173.360 173.360 175.082 -1.722 RESID 65 (P): CA 62.750 62.750 62.695 0.055 RESID 65 (P): CB 34.420 34.420 33.084 1.336 RESID 66 (V): N 113.010 113.010 118.315 -5.305 RESID 66 (V): HA 3.847 3.847 3.724 0.123 RESID 66 (V): C 175.210 175.210 176.212 -1.002 RESID 66 (V): CA 63.900 63.900 63.836 0.064 RESID 66 (V): CB 32.870 32.870 32.056 0.814 RESID 66 (V): H 7.680 7.680 8.004 -0.324 RESID 67 (I): N 116.180 116.180 118.448 -2.268 RESID 67 (I): HA 4.832 4.832 4.901 -0.069 RESID 67 (I): C 176.980 176.980 175.777 1.203 RESID 67 (I): CA 58.900 58.900 59.822 -0.922 RESID 67 (I): CB 39.170 39.170 38.367 0.803 RESID 67 (I): H 7.227 7.227 7.407 -0.180 RESID 68 (L): N 126.140 126.140 128.931 -2.791 RESID 68 (L): HA 4.341 4.341 4.443 -0.102 RESID 68 (L): C 178.170 178.170 176.874 1.296 RESID 68 (L): CA 53.050 53.050 52.894 0.156 RESID 68 (L): CB 40.450 40.450 41.803 -1.353 RESID 68 (L): H 8.492 8.492 8.540 -0.048 RESID 69 (P): HA 4.237 4.237 4.127 0.110 RESID 69 (P): C 176.490 176.490 176.882 -0.392 RESID 69 (P): CA 65.130 65.130 64.850 0.280 RESID 69 (P): CB 31.700 31.700 31.537 0.163 RESID 70 (D): N 113.540 113.540 117.191 -3.651 RESID 70 (D): HA 4.538 4.538 4.506 0.032 RESID 70 (D): C 176.690 176.690 175.128 1.562 RESID 70 (D): CA 53.100 53.100 54.214 -1.114 RESID 70 (D): CB 39.400 39.400 40.885 -1.485 RESID 70 (D): H 7.138 7.138 7.871 -0.733 RESID 71 (K): N 111.520 111.520 117.302 -5.782 RESID 71 (K): HA 3.641 3.641 3.911 -0.270 RESID 71 (K): C 176.130 176.130 174.163 1.967 RESID 71 (K): CA 58.540 58.540 56.619 1.921 RESID 71 (K): CB 26.530 26.530 30.392 -3.862 RESID 71 (K): H 8.417 8.417 8.020 0.397 RESID 72 (S): N 117.210 117.210 114.953 2.257 RESID 72 (S): HA 4.725 4.725 5.018 -0.293 RESID 72 (S): C 172.220 172.220 173.769 -1.549 RESID 72 (S): CA 59.360 59.360 57.321 2.039 RESID 72 (S): CB 63.970 63.970 65.080 -1.110 RESID 72 (S): H 8.224 8.224 7.630 0.594 RESID 73 (V): N 119.690 119.690 126.751 -7.061 RESID 73 (V): HA 4.897 4.897 4.114 0.783 RESID 73 (V): C 176.110 176.110 174.276 1.834 RESID 73 (V): CA 61.030 61.030 61.925 -0.895 RESID 73 (V): CB 35.230 35.230 31.789 3.441 RESID 73 (V): H 8.652 8.652 9.275 -0.623 RESID 74 (L): N 125.700 125.700 130.006 -4.306 RESID 74 (L): HA 5.653 5.653 5.182 0.471 RESID 74 (L): C 176.930 176.930 176.407 0.523 RESID 74 (L): CA 52.900 52.900 53.679 -0.779 RESID 74 (L): CB 45.120 45.120 42.632 2.488 RESID 74 (L): H 9.384 9.384 8.771 0.613 RESID 75 (S): N 113.950 113.950 119.849 -5.899 RESID 75 (S): HA 4.643 4.643 4.689 -0.046 RESID 75 (S): C 173.860 173.860 173.948 -0.088 RESID 75 (S): CA 56.870 56.870 57.282 -0.412 RESID 75 (S): CB 65.770 65.770 64.723 1.047 RESID 75 (S): H 8.779 8.779 9.189 -0.410 RESID 76 (G): N 112.190 112.190 113.501 -1.311 RESID 76 (G): C 172.910 172.910 172.613 0.297 RESID 76 (G): CA 45.230 45.230 44.502 0.728 RESID 76 (G): H 8.964 8.964 8.496 0.468 RESID 77 (D): N 117.990 117.990 124.558 -6.568 RESID 77 (D): HA 4.657 4.657 4.979 -0.322 RESID 77 (D): C 175.280 175.280 174.330 0.950 RESID 77 (D): CA 52.130 52.130 52.218 -0.088 RESID 77 (D): CB 44.440 44.440 45.349 -0.909 RESID 77 (D): H 8.510 8.510 8.934 -0.424 RESID 78 (F): N 121.600 121.600 118.010 3.590 RESID 78 (F): HA 5.148 5.148 4.772 0.376 RESID 78 (F): C 178.580 178.580 177.614 0.966 RESID 78 (F): CA 58.360 58.360 58.786 -0.426 RESID 78 (F): CB 40.100 40.100 40.022 0.078 RESID 78 (F): H 9.561 9.561 9.003 0.558 RESID 79 (T): N 121.410 121.410 121.170 0.240 RESID 79 (T): HA 3.844 3.844 4.233 -0.389 RESID 79 (T): C 176.650 176.650 176.641 0.009 RESID 79 (T): CA 65.310 65.310 65.023 0.286 RESID 79 (T): CB 68.770 68.770 68.709 0.061 RESID 79 (T): H 9.131 9.131 8.980 0.151 RESID 80 (S): N 114.950 114.950 118.226 -3.276 RESID 80 (S): HA 4.296 4.296 4.360 -0.064 RESID 80 (S): C 175.280 175.280 174.849 0.431 RESID 80 (S): CA 59.640 59.640 60.829 -1.189 RESID 80 (S): CB 63.090 63.090 62.848 0.242 RESID 80 (S): H 8.374 8.374 8.613 -0.239 RESID 81 (A): N 124.730 124.730 121.673 3.057 RESID 81 (A): HA 4.212 4.212 4.417 -0.205 RESID 81 (A): C 178.240 178.240 175.938 2.302 RESID 81 (A): CA 53.230 53.230 52.269 0.961 RESID 81 (A): CB 18.700 18.700 19.504 -0.804 RESID 81 (A): H 7.915 7.915 7.770 0.145 RESID 82 (Y): N 118.210 118.210 118.196 0.014 RESID 82 (Y): HA 4.391 4.391 4.679 -0.288 RESID 82 (Y): C 175.840 175.840 174.694 1.146 RESID 82 (Y): CA 58.410 58.410 57.317 1.093 RESID 82 (Y): CB 38.880 38.880 40.842 -1.962 RESID 82 (Y): H 7.761 7.761 7.367 0.394 RESID 83 (A): N 124.170 124.170 118.792 5.378 RESID 83 (A): HA 4.229 4.229 3.330 0.899 RESID 83 (A): C 177.310 177.310 176.377 0.933 RESID 83 (A): CA 52.310 52.310 52.701 -0.391 RESID 83 (A): CB 19.650 19.650 17.452 2.198 RESID 83 (A): H 7.758 7.758 8.370 -0.612 RESID 84 (D): N 119.930 119.930 114.909 5.021 RESID 84 (D): HA 4.580 4.580 4.552 0.028 RESID 84 (D): C 176.440 176.440 176.083 0.357 RESID 84 (D): CA 54.280 54.280 54.293 -0.013 RESID 84 (D): CB 41.360 41.360 40.715 0.645 RESID 84 (D): H 8.095 8.095 8.333 -0.238 RESID 85 (D): N 120.680 120.680 120.650 0.030 RESID 85 (D): HA 4.599 4.599 4.583 0.016 RESID 85 (D): C 176.470 176.470 175.393 1.077 RESID 85 (D): CA 54.280 54.280 53.650 0.630 RESID 85 (D): CB 41.340 41.340 39.826 1.514 RESID 85 (D): H 8.211 8.211 8.054 0.157 RESID 86 (D): N 120.940 120.940 122.825 -1.885 RESID 86 (D): HA 4.602 4.602 4.713 -0.111 RESID 86 (D): C 176.960 176.960 177.248 -0.288 RESID 86 (D): CA 54.540 54.540 53.383 1.157 RESID 86 (D): CB 41.300 41.300 43.190 -1.890 RESID 86 (D): H 8.284 8.284 7.792 0.492 RESID 87 (E): N 121.200 121.200 119.079 2.121 RESID 87 (E): HA 4.329 4.329 4.171 0.158 RESID 87 (E): C 177.110 177.110 177.278 -0.168 RESID 87 (E): CA 56.740 56.740 58.267 -1.526 RESID 87 (E): CB 30.010 30.010 29.753 0.257 RESID 87 (E): H 8.341 8.341 8.899 -0.558 RESID 88 (S): N 117.100 117.100 118.706 -1.606 RESID 88 (S): HA 4.467 4.467 4.411 0.056 RESID 88 (S): C 174.200 174.200 173.646 0.554 RESID 88 (S): CA 58.590 58.590 59.527 -0.937 RESID 88 (S): CB 63.930 63.930 62.930 1.000 RESID 88 (S): H 8.331 8.331 8.158 0.173 N HA C CA CB H RESID 13 (E): -5.854 -0.328 1.810 1.579 0.039 0.344 RESID 14 (N): -2.962 -0.143 1.663 0.965 -0.998 0.064 RESID 15 (L): 0.555 -0.399 0.127 2.017 -1.322 -0.586 RESID 16 (Y): -4.017 0.026 2.017 0.916 1.834 -0.349 RESID 17 (F): -3.674 -0.148 0.450 1.463 -1.733 0.266 RESID 18 (Q): -0.780 0.029 -0.237 0.249 -0.441 -0.361 RESID 19 (G): -0.459 ----- 1.271 1.039 ----- -0.306 RESID 21 (M): -6.480 -0.295 -0.155 -0.456 -0.620 -0.553 RESID 22 (A): -4.950 -0.250 0.080 -0.441 -0.283 -0.368 RESID 23 (W): -3.464 -0.188 1.187 1.056 0.201 -0.614 RESID 24 (K): 3.934 0.091 -0.517 -0.162 -0.383 -0.200 RESID 25 (D): -1.068 -0.214 1.145 0.696 2.185 -0.536 RESID 26 (C): -2.345 0.381 1.979 -5.926 7.886 0.370 RESID 27 (I): 0.576 0.043 1.635 0.453 -1.508 -0.157 RESID 28 (I): -0.199 -0.094 0.801 -0.050 0.260 0.271 RESID 29 (Q): -1.389 -0.007 -0.853 0.399 0.483 0.054 RESID 30 (R): -2.702 0.537 -0.705 -1.489 3.057 -0.536 RESID 31 (Y): 0.698 0.133 1.189 -0.587 1.244 0.242 RESID 32 (K): -2.251 -0.097 -0.552 1.518 2.575 0.272 RESID 33 (D): -2.581 -0.084 0.282 0.237 0.181 0.307 RESID 34 (G): 0.042 ----- -0.328 0.401 ----- -0.259 RESID 35 (D): -0.772 0.190 1.026 -0.124 0.278 0.025 RESID 36 (V): 1.460 0.266 1.115 1.393 -0.631 0.421 RESID 37 (N): -1.234 0.138 -0.134 -0.565 2.117 0.468 RESID 38 (N): -2.205 -0.080 -0.587 0.668 2.514 -0.272 RESID 39 (I): -3.234 0.602 -0.795 -0.954 1.655 -0.265 RESID 40 (Y): -3.512 -0.027 -0.369 -0.887 -1.260 -0.056 RESID 41 (T): -1.839 0.642 -0.108 -2.177 1.466 0.319 RESID 42 (A): -3.126 -0.486 0.578 1.159 1.444 -1.022 RESID 43 (N): 1.327 0.183 -1.048 -1.378 -1.624 -0.128 RESID 44 (R): -5.802 -0.356 2.801 0.231 3.068 -0.030 RESID 45 (N): 0.702 0.246 0.889 0.372 -0.444 -0.791 RESID 46 (E): -1.450 -0.089 -0.301 0.407 0.295 -0.358 RESID 47 (E): -5.409 0.118 0.076 -2.012 2.288 -0.608 RESID 48 (I): -0.110 0.093 -0.072 0.210 0.272 0.307 RESID 49 (T): -0.457 -0.029 1.220 -0.413 -0.455 0.051 RESID 50 (I): 1.794 -0.367 -0.160 0.218 0.190 -0.298 RESID 51 (E): -4.849 -0.295 0.522 0.871 -1.586 -0.237 RESID 52 (E): 7.961 0.322 0.897 -1.011 1.329 -1.382 RESID 53 (Y): 3.368 0.214 -0.004 0.121 0.550 0.797 RESID 54 (K): -3.042 -0.002 1.352 -0.170 0.030 -0.404 RESID 55 (V): -0.715 0.015 -0.070 0.334 1.542 -0.009 RESID 56 (F): -1.537 -0.105 0.373 2.044 0.700 -0.327 RESID 57 (V): 0.749 0.061 0.792 0.242 -0.054 -0.774 RESID 58 (N): -1.369 0.329 1.080 -0.453 -1.949 -0.458 RESID 59 (E): -4.983 -0.132 -0.503 -0.181 -0.314 -0.192 RESID 60 (A): 3.019 0.281 -0.627 -0.737 -0.216 0.028 RESID 61 (C): -7.402 -0.126 -0.378 -4.550 7.723 0.175 RESID 62 (H): -4.786 0.174 -0.147 -0.956 -2.842 0.302 RESID 63 (P): ----- 0.258 0.799 -0.706 -0.146 ----- RESID 64 (Y): -3.909 -0.384 0.969 0.925 0.507 -0.248 RESID 65 (P): ----- -0.196 -1.722 0.055 1.336 ----- RESID 66 (V): -5.305 0.123 -1.002 0.064 0.814 -0.324 RESID 67 (I): -2.268 -0.069 1.203 -0.922 0.803 -0.180 RESID 68 (L): -2.791 -0.102 1.296 0.156 -1.353 -0.048 RESID 69 (P): ----- 0.110 -0.392 0.280 0.163 ----- RESID 70 (D): -3.651 0.032 1.562 -1.114 -1.485 -0.733 RESID 71 (K): -5.782 -0.270 1.967 1.921 -3.862 0.397 RESID 72 (S): 2.257 -0.293 -1.549 2.039 -1.110 0.594 RESID 73 (V): -7.061 0.783 1.834 -0.895 3.441 -0.623 RESID 74 (L): -4.306 0.471 0.523 -0.779 2.488 0.613 RESID 75 (S): -5.899 -0.046 -0.088 -0.412 1.047 -0.410 RESID 76 (G): -1.311 ----- 0.297 0.728 ----- 0.468 RESID 77 (D): -6.568 -0.322 0.950 -0.088 -0.909 -0.424 RESID 78 (F): 3.590 0.376 0.966 -0.426 0.078 0.558 RESID 79 (T): 0.240 -0.389 0.009 0.286 0.061 0.151 RESID 80 (S): -3.276 -0.064 0.431 -1.189 0.242 -0.239 RESID 81 (A): 3.057 -0.205 2.302 0.961 -0.804 0.145 RESID 82 (Y): 0.014 -0.288 1.146 1.093 -1.962 0.394 RESID 83 (A): 5.378 0.899 0.933 -0.391 2.198 -0.612 RESID 84 (D): 5.021 0.028 0.357 -0.013 0.645 -0.238 RESID 85 (D): 0.030 0.016 1.077 0.630 1.514 0.157 RESID 86 (D): -1.885 -0.111 -0.288 1.157 -1.890 0.492 RESID 87 (E): 2.121 0.158 -0.168 -1.526 0.257 -0.558 RESID 88 (S): -1.606 0.056 0.554 -0.937 1.000 0.173 DATA CS_STAT_INFO N RMS: 3.506 ppm Count: 73 Average Difference: 1.552 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 79 Average Difference: -0.036 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 76 Average Difference: -0.463 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 76 Average Difference: 0.048 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.945 ppm Count: 73 Average Difference: -0.455 +/- 1.904 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 73 Average Difference: 0.114 +/- 0.428 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 119.651 0.699 RESID 12 (R): HA 4.270 4.270 3.994 0.276 RESID 12 (R): C 177.000 177.000 176.294 0.706 RESID 12 (R): CA 56.540 56.540 57.176 -0.636 RESID 12 (R): CB 30.550 30.550 30.042 0.508 RESID 12 (R): H 8.158 8.158 8.015 0.143 RESID 13 (E): N 120.740 120.740 118.274 2.466 RESID 13 (E): HA 4.180 4.180 4.390 -0.210 RESID 13 (E): C 176.890 176.890 175.561 1.329 RESID 13 (E): CA 57.510 57.510 54.995 2.515 RESID 13 (E): CB 29.480 29.480 30.659 -1.179 RESID 13 (E): H 8.623 8.623 7.680 0.943 RESID 14 (N): N 118.460 118.460 117.088 1.372 RESID 14 (N): HA 4.697 4.697 4.607 0.090 RESID 14 (N): C 175.760 175.760 175.264 0.496 RESID 14 (N): CA 53.640 53.640 53.913 -0.273 RESID 14 (N): CB 38.780 38.780 38.844 -0.064 RESID 14 (N): H 8.281 8.281 8.423 -0.142 RESID 15 (L): N 121.630 121.630 121.253 0.377 RESID 15 (L): HA 4.174 4.174 4.303 -0.129 RESID 15 (L): C 177.510 177.510 177.682 -0.172 RESID 15 (L): CA 55.820 55.820 54.455 1.365 RESID 15 (L): CB 42.230 42.230 41.438 0.792 RESID 15 (L): H 7.987 7.987 7.554 0.433 RESID 16 (Y): N 118.950 118.950 122.692 -3.742 RESID 16 (Y): HA 4.445 4.445 4.345 0.100 RESID 16 (Y): C 176.240 176.240 174.709 1.531 RESID 16 (Y): CA 58.180 58.180 57.703 0.477 RESID 16 (Y): CB 38.540 38.540 36.815 1.725 RESID 16 (Y): H 7.930 7.930 8.612 -0.682 RESID 17 (F): N 120.450 120.450 130.034 -9.584 RESID 17 (F): HA 4.500 4.500 4.435 0.065 RESID 17 (F): C 176.000 176.000 174.260 1.740 RESID 17 (F): CA 57.820 57.820 57.482 0.338 RESID 17 (F): CB 39.290 39.290 39.101 0.189 RESID 17 (F): H 7.905 7.905 8.289 -0.384 RESID 18 (Q): N 121.060 121.060 127.805 -6.745 RESID 18 (Q): HA 4.202 4.202 4.029 0.173 RESID 18 (Q): C 176.650 176.650 174.453 2.197 RESID 18 (Q): CA 56.130 56.130 54.447 1.683 RESID 18 (Q): CB 28.920 28.920 28.714 0.206 RESID 18 (Q): H 8.108 8.108 8.137 -0.029 RESID 19 (G): N 108.550 108.550 113.117 -4.567 RESID 19 (G): C 174.300 174.300 173.177 1.123 RESID 19 (G): CA 45.480 45.480 44.596 0.884 RESID 19 (G): H 7.992 7.992 8.153 -0.161 RESID 21 (M): N 120.770 120.770 125.840 -5.070 RESID 21 (M): HA 4.209 4.209 4.717 -0.508 RESID 21 (M): C 175.130 175.130 174.921 0.209 RESID 21 (M): CA 55.080 55.080 55.869 -0.789 RESID 21 (M): CB 32.990 32.990 31.751 1.239 RESID 21 (M): H 7.862 7.862 9.005 -1.143 RESID 22 (A): N 125.190 125.190 125.440 -0.250 RESID 22 (A): HA 4.295 4.295 5.183 -0.888 RESID 22 (A): C 177.160 177.160 176.349 0.811 RESID 22 (A): CA 51.430 51.430 51.069 0.361 RESID 22 (A): CB 18.380 18.380 19.692 -1.312 RESID 22 (A): H 8.020 8.020 8.323 -0.303 RESID 23 (W): N 121.410 121.410 124.662 -3.252 RESID 23 (W): HA 4.700 4.700 4.772 -0.072 RESID 23 (W): C 177.300 177.300 176.816 0.484 RESID 23 (W): CA 57.330 57.330 56.401 0.930 RESID 23 (W): CB 30.760 30.760 30.207 0.553 RESID 23 (W): H 7.831 7.831 9.398 -1.567 RESID 24 (K): N 123.240 123.240 119.785 3.455 RESID 24 (K): HA 4.672 4.672 4.418 0.254 RESID 24 (K): C 177.240 177.240 177.759 -0.519 RESID 24 (K): CA 55.310 55.310 56.273 -0.962 RESID 24 (K): CB 33.570 33.570 33.264 0.306 RESID 24 (K): H 8.127 8.127 8.151 -0.024 RESID 25 (D): N 119.330 119.330 120.745 -1.415 RESID 25 (D): HA 4.509 4.509 4.660 -0.151 RESID 25 (D): C 177.380 177.380 176.554 0.826 RESID 25 (D): CA 58.600 58.600 57.356 1.244 RESID 25 (D): CB 43.580 43.580 41.255 2.325 RESID 25 (D): H 8.268 8.268 8.637 -0.369 RESID 26 (C): N 113.790 113.790 116.251 -2.461 RESID 26 (C): HA 5.446 5.446 4.990 0.456 RESID 26 (C): C 175.350 175.350 173.316 2.034 RESID 26 (C): CA 52.180 52.180 58.297 -6.117 RESID 26 (C): CB 38.460 38.460 30.276 8.184 RESID 26 (C): H 8.859 8.859 8.549 0.310 RESID 27 (I): N 123.520 123.520 123.330 0.190 RESID 27 (I): HA 4.655 4.655 4.632 0.023 RESID 27 (I): C 174.910 174.910 173.324 1.586 RESID 27 (I): CA 60.080 60.080 59.616 0.464 RESID 27 (I): CB 40.130 40.130 41.713 -1.583 RESID 27 (I): H 9.092 9.092 9.194 -0.102 RESID 28 (I): N 128.950 128.950 129.158 -0.208 RESID 28 (I): HA 5.081 5.081 4.843 0.238 RESID 28 (I): C 175.610 175.610 174.769 0.841 RESID 28 (I): CA 57.920 57.920 58.103 -0.183 RESID 28 (I): CB 38.860 38.860 38.381 0.479 RESID 28 (I): H 9.102 9.102 9.072 0.030 RESID 29 (Q): N 125.250 125.250 126.997 -1.747 RESID 29 (Q): HA 4.767 4.767 4.803 -0.036 RESID 29 (Q): C 173.960 173.960 174.942 -0.982 RESID 29 (Q): CA 55.150 55.150 55.154 -0.004 RESID 29 (Q): CB 31.780 31.780 30.721 1.060 RESID 29 (Q): H 9.207 9.207 9.351 -0.144 RESID 30 (R): N 122.860 122.860 126.557 -3.697 RESID 30 (R): HA 5.352 5.352 4.890 0.462 RESID 30 (R): C 174.370 174.370 175.009 -0.639 RESID 30 (R): CA 53.970 53.970 55.618 -1.648 RESID 30 (R): CB 34.690 34.690 32.059 2.631 RESID 30 (R): H 8.345 8.345 9.165 -0.820 RESID 31 (Y): N 129.000 129.000 128.360 0.640 RESID 31 (Y): HA 5.082 5.082 5.146 -0.064 RESID 31 (Y): C 176.100 176.100 175.089 1.011 RESID 31 (Y): CA 57.150 57.150 57.775 -0.625 RESID 31 (Y): CB 40.840 40.840 40.344 0.496 RESID 31 (Y): H 10.000 10.000 9.764 0.236 RESID 32 (K): N 123.100 123.100 123.089 0.011 RESID 32 (K): HA 4.541 4.541 4.798 -0.257 RESID 32 (K): C 175.920 175.920 176.024 -0.104 RESID 32 (K): CA 56.330 56.330 54.733 1.597 RESID 32 (K): CB 35.680 35.680 35.930 -0.250 RESID 32 (K): H 8.819 8.819 9.101 -0.282 RESID 33 (D): N 125.570 125.570 127.449 -1.879 RESID 33 (D): HA 4.311 4.311 4.355 -0.044 RESID 33 (D): C 176.370 176.370 176.374 -0.004 RESID 33 (D): CA 55.850 55.850 55.638 0.212 RESID 33 (D): CB 39.770 39.770 39.778 -0.008 RESID 33 (D): H 9.108 9.108 9.439 -0.331 RESID 34 (G): N 104.450 104.450 103.897 0.553 RESID 34 (G): C 173.610 173.610 173.800 -0.190 RESID 34 (G): CA 45.660 45.660 45.211 0.449 RESID 34 (G): H 8.576 8.576 8.577 -0.001 RESID 35 (D): N 119.510 119.510 119.562 -0.052 RESID 35 (D): HA 5.075 5.075 4.806 0.269 RESID 35 (D): C 175.890 175.890 174.196 1.694 RESID 35 (D): CA 52.610 52.610 52.591 0.019 RESID 35 (D): CB 43.860 43.860 43.843 0.017 RESID 35 (D): H 7.727 7.727 7.734 -0.007 RESID 36 (V): N 122.140 122.140 122.949 -0.809 RESID 36 (V): HA 3.673 3.673 3.506 0.167 RESID 36 (V): C 175.940 175.940 175.160 0.780 RESID 36 (V): CA 63.640 63.640 63.113 0.527 RESID 36 (V): CB 31.510 31.510 31.640 -0.130 RESID 36 (V): H 8.709 8.709 7.878 0.831 RESID 37 (N): N 127.390 127.390 128.108 -0.718 RESID 37 (N): HA 4.781 4.781 4.642 0.139 RESID 37 (N): C 174.940 174.940 175.183 -0.243 RESID 37 (N): CA 53.900 53.900 54.434 -0.534 RESID 37 (N): CB 41.840 41.840 39.822 2.018 RESID 37 (N): H 9.259 9.259 9.047 0.212 RESID 38 (N): N 115.230 115.230 117.157 -1.927 RESID 38 (N): HA 4.694 4.694 4.873 -0.179 RESID 38 (N): C 172.760 172.760 173.312 -0.552 RESID 38 (N): CA 52.640 52.640 52.259 0.381 RESID 38 (N): CB 43.820 43.820 41.654 2.166 RESID 38 (N): H 7.836 7.836 8.065 -0.229 RESID 39 (I): N 117.770 117.770 121.524 -3.754 RESID 39 (I): HA 4.747 4.747 4.290 0.457 RESID 39 (I): C 173.850 173.850 175.260 -1.410 RESID 39 (I): CA 59.720 59.720 60.581 -0.861 RESID 39 (I): CB 40.800 40.800 39.235 1.565 RESID 39 (I): H 7.927 7.927 8.200 -0.273 RESID 40 (Y): N 122.940 122.940 127.093 -4.153 RESID 40 (Y): HA 4.828 4.828 4.929 -0.101 RESID 40 (Y): C 174.790 174.790 174.671 0.119 RESID 40 (Y): CA 55.620 55.620 56.462 -0.842 RESID 40 (Y): CB 41.480 41.480 42.986 -1.506 RESID 40 (Y): H 9.170 9.170 9.239 -0.069 RESID 41 (T): N 113.390 113.390 115.214 -1.824 RESID 41 (T): HA 5.329 5.329 4.899 0.430 RESID 41 (T): C 172.180 172.180 172.307 -0.127 RESID 41 (T): CA 59.080 59.080 61.197 -2.118 RESID 41 (T): CB 72.020 72.020 70.826 1.194 RESID 41 (T): H 8.675 8.675 8.381 0.294 RESID 42 (A): N 124.640 124.640 127.216 -2.576 RESID 42 (A): HA 4.477 4.477 5.195 -0.718 RESID 42 (A): C 175.610 175.610 175.270 0.340 RESID 42 (A): CA 51.360 51.360 50.283 1.077 RESID 42 (A): CB 24.130 24.130 22.701 1.429 RESID 42 (A): H 7.974 7.974 9.037 -1.063 RESID 43 (N): N 120.450 120.450 118.891 1.559 RESID 43 (N): HA 5.063 5.063 4.878 0.185 RESID 43 (N): C 173.950 173.950 174.957 -1.007 RESID 43 (N): CA 51.510 51.510 53.075 -1.565 RESID 43 (N): CB 39.340 39.340 39.766 -0.426 RESID 43 (N): H 9.139 9.139 8.804 0.335 RESID 44 (R): N 115.130 115.130 120.097 -4.967 RESID 44 (R): HA 3.639 3.639 4.088 -0.449 RESID 44 (R): C 178.050 178.050 175.494 2.556 RESID 44 (R): CA 57.180 57.180 56.618 0.562 RESID 44 (R): CB 31.960 31.960 28.918 3.042 RESID 44 (R): H 8.532 8.532 8.531 0.001 RESID 45 (N): N 118.470 118.470 118.378 0.092 RESID 45 (N): HA 4.425 4.425 4.197 0.228 RESID 45 (N): C 174.380 174.380 173.373 1.007 RESID 45 (N): CA 54.540 54.540 53.794 0.747 RESID 45 (N): CB 36.530 36.530 37.582 -1.052 RESID 45 (N): H 7.821 7.821 8.459 -0.638 RESID 46 (E): N 118.810 118.810 119.733 -0.923 RESID 46 (E): HA 4.592 4.592 4.618 -0.026 RESID 46 (E): C 174.330 174.330 174.375 -0.045 RESID 46 (E): CA 55.310 55.310 54.962 0.348 RESID 46 (E): CB 33.380 33.380 33.700 -0.320 RESID 46 (E): H 7.505 7.505 7.921 -0.416 RESID 47 (E): N 122.760 122.760 129.282 -6.522 RESID 47 (E): HA 5.284 5.284 5.220 0.064 RESID 47 (E): C 176.870 176.870 176.206 0.664 RESID 47 (E): CA 54.690 54.690 55.929 -1.239 RESID 47 (E): CB 32.040 32.040 30.413 1.627 RESID 47 (E): H 8.353 8.353 8.882 -0.529 RESID 48 (I): N 121.000 121.000 121.267 -0.267 RESID 48 (I): HA 4.782 4.782 4.637 0.145 RESID 48 (I): C 174.560 174.560 174.063 0.497 RESID 48 (I): CA 59.590 59.590 58.815 0.775 RESID 48 (I): CB 41.310 41.310 41.062 0.249 RESID 48 (I): H 9.274 9.274 9.028 0.246 RESID 49 (T): N 115.490 115.490 115.611 -0.121 RESID 49 (T): HA 4.994 4.994 5.071 -0.077 RESID 49 (T): C 174.710 174.710 173.587 1.123 RESID 49 (T): CA 61.030 61.030 61.632 -0.602 RESID 49 (T): CB 70.020 70.020 71.206 -1.186 RESID 49 (T): H 8.118 8.118 8.154 -0.036 RESID 50 (I): N 128.130 128.130 125.400 2.730 RESID 50 (I): HA 3.700 3.700 4.146 -0.446 RESID 50 (I): C 175.000 175.000 175.236 -0.236 RESID 50 (I): CA 60.900 60.900 60.554 0.346 RESID 50 (I): CB 39.580 39.580 39.209 0.372 RESID 50 (I): H 8.805 8.805 9.061 -0.256 RESID 51 (E): N 123.510 123.510 127.966 -4.456 RESID 51 (E): HA 3.604 3.604 3.870 -0.266 RESID 51 (E): C 175.570 175.570 175.044 0.526 RESID 51 (E): CA 58.490 58.490 57.523 0.967 RESID 51 (E): CB 26.490 26.490 28.730 -2.240 RESID 51 (E): H 8.829 8.829 9.031 -0.202 RESID 52 (E): N 117.480 117.480 110.358 7.122 RESID 52 (E): HA 4.121 4.121 3.831 0.290 RESID 52 (E): C 176.020 176.020 175.060 0.960 RESID 52 (E): CA 56.590 56.590 57.669 -1.079 RESID 52 (E): CB 29.040 29.040 27.934 1.105 RESID 52 (E): H 7.161 7.161 8.498 -1.337 RESID 53 (Y): N 122.990 122.990 119.505 3.485 RESID 53 (Y): HA 4.764 4.764 4.564 0.200 RESID 53 (Y): C 175.260 175.260 174.945 0.315 RESID 53 (Y): CA 56.180 56.180 55.879 0.301 RESID 53 (Y): CB 39.050 39.050 38.439 0.611 RESID 53 (Y): H 8.352 8.352 7.734 0.618 RESID 54 (K): N 122.720 122.720 126.405 -3.685 RESID 54 (K): HA 4.765 4.765 4.760 0.005 RESID 54 (K): C 176.810 176.810 175.311 1.499 RESID 54 (K): CA 55.770 55.770 55.598 0.172 RESID 54 (K): CB 32.990 32.990 33.034 -0.044 RESID 54 (K): H 8.328 8.328 8.706 -0.378 RESID 55 (V): N 125.310 125.310 125.579 -0.269 RESID 55 (V): HA 4.551 4.551 4.547 0.004 RESID 55 (V): C 173.980 173.980 173.808 0.172 RESID 55 (V): CA 60.950 60.950 61.010 -0.060 RESID 55 (V): CB 35.710 35.710 35.253 0.457 RESID 55 (V): H 8.924 8.924 8.773 0.151 RESID 56 (F): N 127.450 127.450 128.360 -0.910 RESID 56 (F): HA 4.918 4.918 5.032 -0.114 RESID 56 (F): C 174.240 174.240 173.725 0.515 RESID 56 (F): CA 57.310 57.310 55.532 1.778 RESID 56 (F): CB 41.680 41.680 41.606 0.074 RESID 56 (F): H 9.064 9.064 9.266 -0.202 RESID 57 (V): N 130.280 130.280 128.689 1.591 RESID 57 (V): HA 4.068 4.068 4.213 -0.145 RESID 57 (V): C 175.310 175.310 174.809 0.501 RESID 57 (V): CA 61.770 61.770 60.836 0.934 RESID 57 (V): CB 31.720 31.720 31.504 0.216 RESID 57 (V): H 7.908 7.908 8.667 -0.759 RESID 58 (N): N 124.480 124.480 127.500 -3.020 RESID 58 (N): HA 4.597 4.597 4.361 0.236 RESID 58 (N): C 177.610 177.610 176.308 1.302 RESID 58 (N): CA 51.560 51.560 52.642 -1.082 RESID 58 (N): CB 38.890 38.890 40.645 -1.755 RESID 58 (N): H 7.886 7.886 8.429 -0.543 RESID 59 (E): N 115.500 115.500 118.954 -3.454 RESID 59 (E): HA 3.945 3.945 4.048 -0.103 RESID 59 (E): C 175.740 175.740 176.270 -0.530 RESID 59 (E): CA 58.570 58.570 58.911 -0.341 RESID 59 (E): CB 28.850 28.850 29.144 -0.294 RESID 59 (E): H 8.585 8.585 8.913 -0.328 RESID 60 (A): N 123.070 123.070 119.915 3.155 RESID 60 (A): HA 4.708 4.708 4.337 0.371 RESID 60 (A): C 175.810 175.810 176.729 -0.919 RESID 60 (A): CA 50.560 50.560 51.533 -0.973 RESID 60 (A): CB 18.390 18.390 18.627 -0.237 RESID 60 (A): H 7.730 7.730 7.909 -0.179 RESID 61 (C): N 107.570 107.570 113.933 -6.363 RESID 61 (C): HA 3.784 3.784 3.858 -0.074 RESID 61 (C): C 172.820 172.820 173.127 -0.307 RESID 61 (C): CA 54.720 54.720 58.981 -4.261 RESID 61 (C): CB 31.330 31.330 23.591 7.739 RESID 61 (C): H 7.729 7.729 7.257 0.472 RESID 62 (H): N 115.360 115.360 119.402 -4.042 RESID 62 (H): HA 5.011 5.011 4.751 0.260 RESID 62 (H): C 172.730 172.730 172.882 -0.152 RESID 62 (H): CA 52.560 52.560 53.592 -1.032 RESID 62 (H): CB 29.740 29.740 32.663 -2.922 RESID 62 (H): H 7.800 7.800 7.681 0.119 RESID 63 (P): HA 5.142 5.142 4.701 0.441 RESID 63 (P): C 175.740 175.740 174.876 0.864 RESID 63 (P): CA 61.440 61.440 62.199 -0.759 RESID 63 (P): CB 32.460 32.460 32.534 -0.074 RESID 64 (Y): N 118.700 118.700 121.761 -3.061 RESID 64 (Y): HA 4.476 4.476 4.903 -0.427 RESID 64 (Y): C 174.610 174.610 173.940 0.670 RESID 64 (Y): CA 56.690 56.690 55.645 1.045 RESID 64 (Y): CB 41.930 41.930 41.305 0.625 RESID 64 (Y): H 8.805 8.805 8.950 -0.145 RESID 65 (P): HA 4.481 4.481 4.844 -0.363 RESID 65 (P): C 173.360 173.360 175.173 -1.813 RESID 65 (P): CA 62.750 62.750 62.241 0.509 RESID 65 (P): CB 34.420 34.420 33.518 0.902 RESID 66 (V): N 113.010 113.010 116.751 -3.741 RESID 66 (V): HA 3.847 3.847 3.744 0.103 RESID 66 (V): C 175.210 175.210 176.139 -0.929 RESID 66 (V): CA 63.900 63.900 63.598 0.302 RESID 66 (V): CB 32.870 32.870 31.884 0.986 RESID 66 (V): H 7.680 7.680 8.177 -0.497 RESID 67 (I): N 116.180 116.180 118.956 -2.776 RESID 67 (I): HA 4.832 4.832 4.900 -0.068 RESID 67 (I): C 176.980 176.980 175.987 0.993 RESID 67 (I): CA 58.900 58.900 59.773 -0.873 RESID 67 (I): CB 39.170 39.170 38.354 0.816 RESID 67 (I): H 7.227 7.227 7.506 -0.279 RESID 68 (L): N 126.140 126.140 128.564 -2.424 RESID 68 (L): HA 4.341 4.341 4.417 -0.076 RESID 68 (L): C 178.170 178.170 176.957 1.213 RESID 68 (L): CA 53.050 53.050 53.113 -0.063 RESID 68 (L): CB 40.450 40.450 41.569 -1.119 RESID 68 (L): H 8.492 8.492 8.525 -0.033 RESID 69 (P): HA 4.237 4.237 4.182 0.055 RESID 69 (P): C 176.490 176.490 176.286 0.204 RESID 69 (P): CA 65.130 65.130 64.756 0.374 RESID 69 (P): CB 31.700 31.700 31.521 0.179 RESID 70 (D): N 113.540 113.540 117.890 -4.350 RESID 70 (D): HA 4.538 4.538 4.375 0.163 RESID 70 (D): C 176.690 176.690 175.819 0.871 RESID 70 (D): CA 53.100 53.100 54.114 -1.014 RESID 70 (D): CB 39.400 39.400 40.743 -1.343 RESID 70 (D): H 7.138 7.138 7.755 -0.617 RESID 71 (K): N 111.520 111.520 118.114 -6.594 RESID 71 (K): HA 3.641 3.641 3.869 -0.228 RESID 71 (K): C 176.130 176.130 174.284 1.846 RESID 71 (K): CA 58.540 58.540 56.747 1.793 RESID 71 (K): CB 26.530 26.530 30.456 -3.926 RESID 71 (K): H 8.417 8.417 8.030 0.387 RESID 72 (S): N 117.210 117.210 115.042 2.168 RESID 72 (S): HA 4.725 4.725 5.219 -0.494 RESID 72 (S): C 172.220 172.220 173.616 -1.396 RESID 72 (S): CA 59.360 59.360 57.117 2.243 RESID 72 (S): CB 63.970 63.970 65.540 -1.570 RESID 72 (S): H 8.224 8.224 7.617 0.607 RESID 73 (V): N 119.690 119.690 125.882 -6.192 RESID 73 (V): HA 4.897 4.897 4.453 0.444 RESID 73 (V): C 176.110 176.110 174.445 1.665 RESID 73 (V): CA 61.030 61.030 61.733 -0.703 RESID 73 (V): CB 35.230 35.230 32.261 2.969 RESID 73 (V): H 8.652 8.652 9.151 -0.499 RESID 74 (L): N 125.700 125.700 129.788 -4.088 RESID 74 (L): HA 5.653 5.653 5.115 0.538 RESID 74 (L): C 176.930 176.930 175.933 0.997 RESID 74 (L): CA 52.900 52.900 53.719 -0.819 RESID 74 (L): CB 45.120 45.120 43.035 2.085 RESID 74 (L): H 9.384 9.384 8.867 0.517 RESID 75 (S): N 113.950 113.950 120.436 -6.486 RESID 75 (S): HA 4.643 4.643 4.683 -0.040 RESID 75 (S): C 173.860 173.860 173.357 0.503 RESID 75 (S): CA 56.870 56.870 56.886 -0.016 RESID 75 (S): CB 65.770 65.770 64.678 1.092 RESID 75 (S): H 8.779 8.779 9.091 -0.312 RESID 76 (G): N 112.190 112.190 112.760 -0.570 RESID 76 (G): C 172.910 172.910 172.615 0.295 RESID 76 (G): CA 45.230 45.230 44.384 0.846 RESID 76 (G): H 8.964 8.964 8.520 0.444 RESID 77 (D): N 117.990 117.990 123.288 -5.298 RESID 77 (D): HA 4.657 4.657 4.846 -0.189 RESID 77 (D): C 175.280 175.280 174.496 0.784 RESID 77 (D): CA 52.130 52.130 52.622 -0.492 RESID 77 (D): CB 44.440 44.440 45.819 -1.379 RESID 77 (D): H 8.510 8.510 8.749 -0.239 RESID 78 (F): N 121.600 121.600 118.444 3.156 RESID 78 (F): HA 5.148 5.148 4.627 0.521 RESID 78 (F): C 178.580 178.580 177.800 0.780 RESID 78 (F): CA 58.360 58.360 59.229 -0.869 RESID 78 (F): CB 40.100 40.100 39.184 0.916 RESID 78 (F): H 9.561 9.561 8.945 0.616 RESID 79 (T): N 121.410 121.410 122.231 -0.821 RESID 79 (T): HA 3.844 3.844 4.039 -0.195 RESID 79 (T): C 176.650 176.650 176.505 0.145 RESID 79 (T): CA 65.310 65.310 66.300 -0.990 RESID 79 (T): CB 68.770 68.770 68.512 0.258 RESID 79 (T): H 9.131 9.131 8.865 0.266 RESID 80 (S): N 114.950 114.950 117.125 -2.175 RESID 80 (S): HA 4.296 4.296 4.574 -0.278 RESID 80 (S): C 175.280 175.280 174.657 0.623 RESID 80 (S): CA 59.640 59.640 60.670 -1.030 RESID 80 (S): CB 63.090 63.090 62.935 0.155 RESID 80 (S): H 8.374 8.374 8.483 -0.109 RESID 81 (A): N 124.730 124.730 121.066 3.664 RESID 81 (A): HA 4.212 4.212 4.565 -0.353 RESID 81 (A): C 178.240 178.240 176.412 1.828 RESID 81 (A): CA 53.230 53.230 52.168 1.062 RESID 81 (A): CB 18.700 18.700 19.326 -0.626 RESID 81 (A): H 7.915 7.915 7.739 0.176 RESID 82 (Y): N 118.210 118.210 119.280 -1.070 RESID 82 (Y): HA 4.391 4.391 4.696 -0.305 RESID 82 (Y): C 175.840 175.840 176.513 -0.673 RESID 82 (Y): CA 58.410 58.410 58.694 -0.284 RESID 82 (Y): CB 38.880 38.880 39.986 -1.106 RESID 82 (Y): H 7.761 7.761 8.140 -0.379 RESID 83 (A): N 124.170 124.170 121.135 3.035 RESID 83 (A): HA 4.229 4.229 4.101 0.128 RESID 83 (A): C 177.310 177.310 176.968 0.342 RESID 83 (A): CA 52.310 52.310 52.565 -0.255 RESID 83 (A): CB 19.650 19.650 18.768 0.882 RESID 83 (A): H 7.758 7.758 7.824 -0.066 RESID 84 (D): N 119.930 119.930 115.546 4.384 RESID 84 (D): HA 4.580 4.580 4.264 0.316 RESID 84 (D): C 176.440 176.440 174.669 1.771 RESID 84 (D): CA 54.280 54.280 54.783 -0.503 RESID 84 (D): CB 41.360 41.360 39.409 1.951 RESID 84 (D): H 8.095 8.095 8.293 -0.198 RESID 85 (D): N 120.680 120.680 119.646 1.034 RESID 85 (D): HA 4.599 4.599 4.493 0.106 RESID 85 (D): C 176.470 176.470 176.034 0.436 RESID 85 (D): CA 54.280 54.280 55.303 -1.023 RESID 85 (D): CB 41.340 41.340 41.666 -0.326 RESID 85 (D): H 8.211 8.211 7.752 0.459 RESID 86 (D): N 120.940 120.940 127.889 -6.949 RESID 86 (D): HA 4.602 4.602 4.713 -0.111 RESID 86 (D): C 176.960 176.960 175.688 1.272 RESID 86 (D): CA 54.540 54.540 53.933 0.607 RESID 86 (D): CB 41.300 41.300 42.307 -1.007 RESID 86 (D): H 8.284 8.284 8.768 -0.484 RESID 87 (E): N 121.200 121.200 127.269 -6.069 RESID 87 (E): HA 4.329 4.329 4.234 0.095 RESID 87 (E): C 177.110 177.110 175.809 1.301 RESID 87 (E): CA 56.740 56.740 57.458 -0.718 RESID 87 (E): CB 30.010 30.010 30.061 -0.051 RESID 87 (E): H 8.341 8.341 8.397 -0.056 RESID 88 (S): N 117.100 117.100 122.199 -5.099 RESID 88 (S): HA 4.467 4.467 4.793 -0.326 RESID 88 (S): C 174.200 174.200 174.107 0.093 RESID 88 (S): CA 58.590 58.590 57.789 0.801 RESID 88 (S): CB 63.930 63.930 62.454 1.476 RESID 88 (S): H 8.331 8.331 8.590 -0.259 N HA C CA CB H RESID 13 (E): 2.466 -0.210 1.329 2.515 -1.179 0.943 RESID 14 (N): 1.372 0.090 0.496 -0.273 -0.064 -0.142 RESID 15 (L): 0.377 -0.129 -0.172 1.365 0.792 0.433 RESID 16 (Y): -3.742 0.100 1.531 0.477 1.725 -0.682 RESID 17 (F): -9.584 0.065 1.740 0.338 0.189 -0.384 RESID 18 (Q): -6.745 0.173 2.197 1.683 0.206 -0.029 RESID 19 (G): -4.567 ----- 1.123 0.884 ----- -0.161 RESID 21 (M): -5.070 -0.508 0.209 -0.789 1.239 -1.143 RESID 22 (A): -0.250 -0.888 0.811 0.361 -1.312 -0.303 RESID 23 (W): -3.252 -0.072 0.484 0.930 0.553 -1.567 RESID 24 (K): 3.455 0.254 -0.519 -0.962 0.306 -0.024 RESID 25 (D): -1.415 -0.151 0.826 1.244 2.325 -0.369 RESID 26 (C): -2.461 0.456 2.034 -6.117 8.184 0.310 RESID 27 (I): 0.190 0.023 1.586 0.464 -1.583 -0.102 RESID 28 (I): -0.208 0.238 0.841 -0.183 0.479 0.030 RESID 29 (Q): -1.747 -0.036 -0.982 -0.004 1.060 -0.144 RESID 30 (R): -3.697 0.462 -0.639 -1.648 2.631 -0.820 RESID 31 (Y): 0.640 -0.064 1.011 -0.625 0.496 0.236 RESID 32 (K): 0.011 -0.257 -0.104 1.597 -0.250 -0.282 RESID 33 (D): -1.879 -0.044 -0.004 0.212 -0.008 -0.331 RESID 34 (G): 0.553 ----- -0.190 0.449 ----- -0.001 RESID 35 (D): -0.052 0.269 1.694 0.019 0.017 -0.007 RESID 36 (V): -0.809 0.167 0.780 0.527 -0.130 0.831 RESID 37 (N): -0.718 0.139 -0.243 -0.534 2.018 0.212 RESID 38 (N): -1.927 -0.179 -0.552 0.381 2.166 -0.229 RESID 39 (I): -3.754 0.457 -1.410 -0.861 1.565 -0.273 RESID 40 (Y): -4.153 -0.101 0.119 -0.842 -1.506 -0.069 RESID 41 (T): -1.824 0.430 -0.127 -2.118 1.194 0.294 RESID 42 (A): -2.576 -0.718 0.340 1.077 1.429 -1.063 RESID 43 (N): 1.559 0.185 -1.007 -1.565 -0.426 0.335 RESID 44 (R): -4.967 -0.449 2.556 0.562 3.042 0.001 RESID 45 (N): 0.092 0.228 1.007 0.747 -1.052 -0.638 RESID 46 (E): -0.923 -0.026 -0.045 0.348 -0.320 -0.416 RESID 47 (E): -6.522 0.064 0.664 -1.239 1.627 -0.529 RESID 48 (I): -0.267 0.145 0.497 0.775 0.249 0.246 RESID 49 (T): -0.121 -0.077 1.123 -0.602 -1.186 -0.036 RESID 50 (I): 2.730 -0.446 -0.236 0.346 0.372 -0.256 RESID 51 (E): -4.456 -0.266 0.526 0.967 -2.240 -0.202 RESID 52 (E): 7.122 0.290 0.960 -1.079 1.105 -1.337 RESID 53 (Y): 3.485 0.200 0.315 0.301 0.611 0.618 RESID 54 (K): -3.685 0.005 1.499 0.172 -0.044 -0.378 RESID 55 (V): -0.269 0.004 0.172 -0.060 0.457 0.151 RESID 56 (F): -0.910 -0.114 0.515 1.778 0.074 -0.202 RESID 57 (V): 1.591 -0.145 0.501 0.934 0.216 -0.759 RESID 58 (N): -3.020 0.236 1.302 -1.082 -1.755 -0.543 RESID 59 (E): -3.454 -0.103 -0.530 -0.341 -0.294 -0.328 RESID 60 (A): 3.155 0.371 -0.919 -0.973 -0.237 -0.179 RESID 61 (C): -6.363 -0.074 -0.307 -4.261 7.739 0.472 RESID 62 (H): -4.042 0.260 -0.152 -1.032 -2.922 0.119 RESID 63 (P): ----- 0.441 0.864 -0.759 -0.074 ----- RESID 64 (Y): -3.061 -0.427 0.670 1.045 0.625 -0.145 RESID 65 (P): ----- -0.363 -1.813 0.509 0.902 ----- RESID 66 (V): -3.741 0.103 -0.929 0.302 0.986 -0.497 RESID 67 (I): -2.776 -0.068 0.993 -0.873 0.816 -0.279 RESID 68 (L): -2.424 -0.076 1.213 -0.063 -1.119 -0.033 RESID 69 (P): ----- 0.055 0.204 0.374 0.179 ----- RESID 70 (D): -4.350 0.163 0.871 -1.014 -1.343 -0.617 RESID 71 (K): -6.594 -0.228 1.846 1.793 -3.926 0.387 RESID 72 (S): 2.168 -0.494 -1.396 2.243 -1.570 0.607 RESID 73 (V): -6.192 0.444 1.665 -0.703 2.969 -0.499 RESID 74 (L): -4.088 0.538 0.997 -0.819 2.085 0.517 RESID 75 (S): -6.486 -0.040 0.503 -0.016 1.092 -0.312 RESID 76 (G): -0.570 ----- 0.295 0.846 ----- 0.444 RESID 77 (D): -5.298 -0.189 0.784 -0.492 -1.379 -0.239 RESID 78 (F): 3.156 0.521 0.780 -0.869 0.916 0.616 RESID 79 (T): -0.821 -0.195 0.145 -0.990 0.258 0.266 RESID 80 (S): -2.175 -0.278 0.623 -1.030 0.155 -0.109 RESID 81 (A): 3.664 -0.353 1.828 1.062 -0.626 0.176 RESID 82 (Y): -1.070 -0.305 -0.673 -0.284 -1.106 -0.379 RESID 83 (A): 3.035 0.128 0.342 -0.255 0.882 -0.066 RESID 84 (D): 4.384 0.316 1.771 -0.503 1.951 -0.198 RESID 85 (D): 1.034 0.106 0.436 -1.023 -0.326 0.459 RESID 86 (D): -6.949 -0.111 1.272 0.607 -1.007 -0.484 RESID 87 (E): -6.069 0.095 1.301 -0.718 -0.051 -0.056 RESID 88 (S): -5.099 -0.326 0.093 0.801 1.476 -0.259 DATA CS_STAT_INFO N RMS: 3.645 ppm Count: 73 Average Difference: 1.647 +/- 3.274 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 79 Average Difference: -0.019 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 76 Average Difference: -0.501 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 76 Average Difference: 0.095 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.863 ppm Count: 73 Average Difference: -0.422 +/- 1.827 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 73 Average Difference: 0.127 +/- 0.468 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 12 (R): N 120.350 120.350 120.874 -0.524 RESID 12 (R): HA 4.270 4.270 4.552 -0.282 RESID 12 (R): C 177.000 177.000 176.768 0.232 RESID 12 (R): CA 56.540 56.540 58.595 -2.055 RESID 12 (R): CB 30.550 30.550 30.383 0.167 RESID 12 (R): H 8.158 8.158 8.841 -0.683 RESID 13 (E): N 120.740 120.740 117.697 3.043 RESID 13 (E): HA 4.180 4.180 4.380 -0.200 RESID 13 (E): C 176.890 176.890 174.554 2.336 RESID 13 (E): CA 57.510 57.510 55.471 2.038 RESID 13 (E): CB 29.480 29.480 30.169 -0.689 RESID 13 (E): H 8.623 8.623 8.101 0.522 RESID 14 (N): N 118.460 118.460 117.890 0.570 RESID 14 (N): HA 4.697 4.697 4.940 -0.243 RESID 14 (N): C 175.760 175.760 174.154 1.606 RESID 14 (N): CA 53.640 53.640 52.639 1.001 RESID 14 (N): CB 38.780 38.780 40.553 -1.773 RESID 14 (N): H 8.281 8.281 8.514 -0.233 RESID 15 (L): N 121.630 121.630 117.136 4.494 RESID 15 (L): HA 4.174 4.174 4.774 -0.600 RESID 15 (L): C 177.510 177.510 176.609 0.901 RESID 15 (L): CA 55.820 55.820 54.175 1.645 RESID 15 (L): CB 42.230 42.230 42.617 -0.387 RESID 15 (L): H 7.987 7.987 8.196 -0.209 RESID 16 (Y): N 118.950 118.950 123.162 -4.212 RESID 16 (Y): HA 4.445 4.445 4.537 -0.092 RESID 16 (Y): C 176.240 176.240 174.654 1.586 RESID 16 (Y): CA 58.180 58.180 57.823 0.357 RESID 16 (Y): CB 38.540 38.540 37.760 0.780 RESID 16 (Y): H 7.930 7.930 8.551 -0.621 RESID 17 (F): N 120.450 120.450 128.318 -7.868 RESID 17 (F): HA 4.500 4.500 4.756 -0.256 RESID 17 (F): C 176.000 176.000 174.046 1.954 RESID 17 (F): CA 57.820 57.820 57.118 0.702 RESID 17 (F): CB 39.290 39.290 39.666 -0.376 RESID 17 (F): H 7.905 7.905 7.932 -0.027 RESID 18 (Q): N 121.060 121.060 127.526 -6.466 RESID 18 (Q): HA 4.202 4.202 4.208 -0.006 RESID 18 (Q): C 176.650 176.650 175.937 0.713 RESID 18 (Q): CA 56.130 56.130 53.684 2.446 RESID 18 (Q): CB 28.920 28.920 31.233 -2.313 RESID 18 (Q): H 8.108 8.108 8.197 -0.089 RESID 19 (G): N 108.550 108.550 111.895 -3.345 RESID 19 (G): C 174.300 174.300 174.728 -0.428 RESID 19 (G): CA 45.480 45.480 46.343 -0.863 RESID 19 (G): H 7.992 7.992 8.638 -0.646 RESID 21 (M): N 120.770 120.770 116.326 4.444 RESID 21 (M): HA 4.209 4.209 4.067 0.142 RESID 21 (M): C 175.130 175.130 174.229 0.901 RESID 21 (M): CA 55.080 55.080 56.465 -1.385 RESID 21 (M): CB 32.990 32.990 32.353 0.637 RESID 21 (M): H 7.862 7.862 7.268 0.594 RESID 22 (A): N 125.190 125.190 126.308 -1.118 RESID 22 (A): HA 4.295 4.295 4.829 -0.534 RESID 22 (A): C 177.160 177.160 175.992 1.168 RESID 22 (A): CA 51.430 51.430 51.887 -0.457 RESID 22 (A): CB 18.380 18.380 20.682 -2.302 RESID 22 (A): H 8.020 8.020 8.298 -0.278 RESID 23 (W): N 121.410 121.410 124.858 -3.448 RESID 23 (W): HA 4.700 4.700 5.082 -0.382 RESID 23 (W): C 177.300 177.300 176.345 0.955 RESID 23 (W): CA 57.330 57.330 56.119 1.211 RESID 23 (W): CB 30.760 30.760 30.697 0.063 RESID 23 (W): H 7.831 7.831 8.984 -1.153 RESID 24 (K): N 123.240 123.240 119.183 4.057 RESID 24 (K): HA 4.672 4.672 4.624 0.048 RESID 24 (K): C 177.240 177.240 177.884 -0.644 RESID 24 (K): CA 55.310 55.310 54.341 0.969 RESID 24 (K): CB 33.570 33.570 33.631 -0.061 RESID 24 (K): H 8.127 8.127 8.088 0.039 RESID 25 (D): N 119.330 119.330 120.969 -1.639 RESID 25 (D): HA 4.509 4.509 4.788 -0.279 RESID 25 (D): C 177.380 177.380 175.877 1.503 RESID 25 (D): CA 58.600 58.600 56.603 1.997 RESID 25 (D): CB 43.580 43.580 42.037 1.543 RESID 25 (D): H 8.268 8.268 8.506 -0.238 RESID 26 (C): N 113.790 113.790 116.976 -3.186 RESID 26 (C): HA 5.446 5.446 5.076 0.370 RESID 26 (C): C 175.350 175.350 173.445 1.905 RESID 26 (C): CA 52.180 52.180 58.103 -5.923 RESID 26 (C): CB 38.460 38.460 30.385 8.075 RESID 26 (C): H 8.859 8.859 8.614 0.245 RESID 27 (I): N 123.520 123.520 123.324 0.196 RESID 27 (I): HA 4.655 4.655 4.738 -0.083 RESID 27 (I): C 174.910 174.910 173.424 1.486 RESID 27 (I): CA 60.080 60.080 59.633 0.447 RESID 27 (I): CB 40.130 40.130 41.540 -1.410 RESID 27 (I): H 9.092 9.092 9.223 -0.131 RESID 28 (I): N 128.950 128.950 129.532 -0.582 RESID 28 (I): HA 5.081 5.081 5.149 -0.068 RESID 28 (I): C 175.610 175.610 175.033 0.577 RESID 28 (I): CA 57.920 57.920 57.676 0.244 RESID 28 (I): CB 38.860 38.860 38.112 0.748 RESID 28 (I): H 9.102 9.102 9.073 0.029 RESID 29 (Q): N 125.250 125.250 126.753 -1.503 RESID 29 (Q): HA 4.767 4.767 4.724 0.043 RESID 29 (Q): C 173.960 173.960 175.098 -1.138 RESID 29 (Q): CA 55.150 55.150 54.949 0.201 RESID 29 (Q): CB 31.780 31.780 30.802 0.978 RESID 29 (Q): H 9.207 9.207 9.111 0.096 RESID 30 (R): N 122.860 122.860 124.565 -1.705 RESID 30 (R): HA 5.352 5.352 4.917 0.435 RESID 30 (R): C 174.370 174.370 174.880 -0.510 RESID 30 (R): CA 53.970 53.970 54.982 -1.012 RESID 30 (R): CB 34.690 34.690 32.306 2.384 RESID 30 (R): H 8.345 8.345 8.910 -0.565 RESID 31 (Y): N 129.000 129.000 128.130 0.870 RESID 31 (Y): HA 5.082 5.082 4.802 0.280 RESID 31 (Y): C 176.100 176.100 174.841 1.259 RESID 31 (Y): CA 57.150 57.150 57.394 -0.244 RESID 31 (Y): CB 40.840 40.840 39.267 1.573 RESID 31 (Y): H 10.000 10.000 9.820 0.180 RESID 32 (K): N 123.100 123.100 125.125 -2.025 RESID 32 (K): HA 4.541 4.541 4.530 0.011 RESID 32 (K): C 175.920 175.920 176.563 -0.643 RESID 32 (K): CA 56.330 56.330 55.192 1.138 RESID 32 (K): CB 35.680 35.680 33.341 2.339 RESID 32 (K): H 8.819 8.819 8.733 0.086 RESID 33 (D): N 125.570 125.570 126.779 -1.209 RESID 33 (D): HA 4.311 4.311 4.372 -0.061 RESID 33 (D): C 176.370 176.370 176.176 0.194 RESID 33 (D): CA 55.850 55.850 55.825 0.025 RESID 33 (D): CB 39.770 39.770 39.732 0.038 RESID 33 (D): H 9.108 9.108 8.860 0.248 RESID 34 (G): N 104.450 104.450 105.368 -0.918 RESID 34 (G): C 173.610 173.610 173.662 -0.052 RESID 34 (G): CA 45.660 45.660 45.156 0.504 RESID 34 (G): H 8.576 8.576 8.485 0.091 RESID 35 (D): N 119.510 119.510 119.566 -0.056 RESID 35 (D): HA 5.075 5.075 4.912 0.163 RESID 35 (D): C 175.890 175.890 174.826 1.064 RESID 35 (D): CA 52.610 52.610 52.632 -0.022 RESID 35 (D): CB 43.860 43.860 43.740 0.120 RESID 35 (D): H 7.727 7.727 7.809 -0.082 RESID 36 (V): N 122.140 122.140 121.342 0.798 RESID 36 (V): HA 3.673 3.673 3.413 0.260 RESID 36 (V): C 175.940 175.940 174.709 1.231 RESID 36 (V): CA 63.640 63.640 63.111 0.529 RESID 36 (V): CB 31.510 31.510 32.065 -0.554 RESID 36 (V): H 8.709 8.709 8.341 0.368 RESID 37 (N): N 127.390 127.390 127.550 -0.160 RESID 37 (N): HA 4.781 4.781 4.702 0.079 RESID 37 (N): C 174.940 174.940 175.124 -0.184 RESID 37 (N): CA 53.900 53.900 53.694 0.206 RESID 37 (N): CB 41.840 41.840 40.465 1.375 RESID 37 (N): H 9.259 9.259 8.908 0.351 RESID 38 (N): N 115.230 115.230 117.315 -2.085 RESID 38 (N): HA 4.694 4.694 4.785 -0.091 RESID 38 (N): C 172.760 172.760 173.177 -0.417 RESID 38 (N): CA 52.640 52.640 52.434 0.205 RESID 38 (N): CB 43.820 43.820 41.318 2.502 RESID 38 (N): H 7.836 7.836 8.038 -0.202 RESID 39 (I): N 117.770 117.770 121.026 -3.256 RESID 39 (I): HA 4.747 4.747 4.145 0.602 RESID 39 (I): C 173.850 173.850 175.063 -1.213 RESID 39 (I): CA 59.720 59.720 60.523 -0.803 RESID 39 (I): CB 40.800 40.800 39.344 1.456 RESID 39 (I): H 7.927 7.927 8.164 -0.237 RESID 40 (Y): N 122.940 122.940 127.278 -4.338 RESID 40 (Y): HA 4.828 4.828 4.992 -0.164 RESID 40 (Y): C 174.790 174.790 174.747 0.043 RESID 40 (Y): CA 55.620 55.620 55.728 -0.108 RESID 40 (Y): CB 41.480 41.480 42.362 -0.882 RESID 40 (Y): H 9.170 9.170 9.064 0.106 RESID 41 (T): N 113.390 113.390 115.099 -1.709 RESID 41 (T): HA 5.329 5.329 4.833 0.496 RESID 41 (T): C 172.180 172.180 172.454 -0.274 RESID 41 (T): CA 59.080 59.080 60.867 -1.787 RESID 41 (T): CB 72.020 72.020 70.612 1.407 RESID 41 (T): H 8.675 8.675 8.332 0.343 RESID 42 (A): N 124.640 124.640 127.805 -3.165 RESID 42 (A): HA 4.477 4.477 4.733 -0.256 RESID 42 (A): C 175.610 175.610 174.796 0.814 RESID 42 (A): CA 51.360 51.360 50.900 0.460 RESID 42 (A): CB 24.130 24.130 22.812 1.318 RESID 42 (A): H 7.974 7.974 9.146 -1.172 RESID 43 (N): N 120.450 120.450 119.751 0.699 RESID 43 (N): HA 5.063 5.063 4.982 0.081 RESID 43 (N): C 173.950 173.950 174.956 -1.006 RESID 43 (N): CA 51.510 51.510 52.622 -1.112 RESID 43 (N): CB 39.340 39.340 40.340 -1.000 RESID 43 (N): H 9.139 9.139 9.154 -0.015 RESID 44 (R): N 115.130 115.130 119.794 -4.664 RESID 44 (R): HA 3.639 3.639 3.891 -0.252 RESID 44 (R): C 178.050 178.050 175.493 2.557 RESID 44 (R): CA 57.180 57.180 56.857 0.323 RESID 44 (R): CB 31.960 31.960 29.610 2.350 RESID 44 (R): H 8.532 8.532 8.466 0.066 RESID 45 (N): N 118.470 118.470 118.234 0.236 RESID 45 (N): HA 4.425 4.425 4.115 0.310 RESID 45 (N): C 174.380 174.380 173.843 0.537 RESID 45 (N): CA 54.540 54.540 54.055 0.485 RESID 45 (N): CB 36.530 36.530 36.944 -0.414 RESID 45 (N): H 7.821 7.821 8.400 -0.579 RESID 46 (E): N 118.810 118.810 119.510 -0.700 RESID 46 (E): HA 4.592 4.592 4.552 0.040 RESID 46 (E): C 174.330 174.330 173.937 0.393 RESID 46 (E): CA 55.310 55.310 55.220 0.090 RESID 46 (E): CB 33.380 33.380 33.562 -0.182 RESID 46 (E): H 7.505 7.505 7.937 -0.432 RESID 47 (E): N 122.760 122.760 128.905 -6.145 RESID 47 (E): HA 5.284 5.284 5.325 -0.041 RESID 47 (E): C 176.870 176.870 176.336 0.534 RESID 47 (E): CA 54.690 54.690 55.455 -0.765 RESID 47 (E): CB 32.040 32.040 30.567 1.474 RESID 47 (E): H 8.353 8.353 8.758 -0.405 RESID 48 (I): N 121.000 121.000 123.460 -2.460 RESID 48 (I): HA 4.782 4.782 4.745 0.037 RESID 48 (I): C 174.560 174.560 174.752 -0.192 RESID 48 (I): CA 59.590 59.590 59.325 0.265 RESID 48 (I): CB 41.310 41.310 40.515 0.795 RESID 48 (I): H 9.274 9.274 9.008 0.266 RESID 49 (T): N 115.490 115.490 115.461 0.029 RESID 49 (T): HA 4.994 4.994 4.893 0.101 RESID 49 (T): C 174.710 174.710 173.465 1.245 RESID 49 (T): CA 61.030 61.030 61.350 -0.320 RESID 49 (T): CB 70.020 70.020 70.484 -0.465 RESID 49 (T): H 8.118 8.118 8.041 0.077 RESID 50 (I): N 128.130 128.130 126.164 1.966 RESID 50 (I): HA 3.700 3.700 4.081 -0.381 RESID 50 (I): C 175.000 175.000 175.299 -0.299 RESID 50 (I): CA 60.900 60.900 60.755 0.145 RESID 50 (I): CB 39.580 39.580 39.554 0.026 RESID 50 (I): H 8.805 8.805 9.094 -0.289 RESID 51 (E): N 123.510 123.510 127.897 -4.387 RESID 51 (E): HA 3.604 3.604 3.933 -0.329 RESID 51 (E): C 175.570 175.570 175.204 0.366 RESID 51 (E): CA 58.490 58.490 57.736 0.754 RESID 51 (E): CB 26.490 26.490 28.314 -1.824 RESID 51 (E): H 8.829 8.829 9.070 -0.241 RESID 52 (E): N 117.480 117.480 109.811 7.669 RESID 52 (E): HA 4.121 4.121 3.818 0.303 RESID 52 (E): C 176.020 176.020 175.167 0.853 RESID 52 (E): CA 56.590 56.590 57.598 -1.008 RESID 52 (E): CB 29.040 29.040 27.774 1.266 RESID 52 (E): H 7.161 7.161 8.521 -1.360 RESID 53 (Y): N 122.990 122.990 120.514 2.476 RESID 53 (Y): HA 4.764 4.764 4.533 0.231 RESID 53 (Y): C 175.260 175.260 175.015 0.245 RESID 53 (Y): CA 56.180 56.180 56.637 -0.457 RESID 53 (Y): CB 39.050 39.050 38.440 0.610 RESID 53 (Y): H 8.352 8.352 7.765 0.587 RESID 54 (K): N 122.720 122.720 124.156 -1.436 RESID 54 (K): HA 4.765 4.765 4.831 -0.066 RESID 54 (K): C 176.810 176.810 175.856 0.954 RESID 54 (K): CA 55.770 55.770 55.460 0.310 RESID 54 (K): CB 32.990 32.990 33.585 -0.595 RESID 54 (K): H 8.328 8.328 8.606 -0.278 RESID 55 (V): N 125.310 125.310 120.617 4.693 RESID 55 (V): HA 4.551 4.551 4.534 0.017 RESID 55 (V): C 173.980 173.980 173.870 0.110 RESID 55 (V): CA 60.950 60.950 61.301 -0.351 RESID 55 (V): CB 35.710 35.710 34.852 0.858 RESID 55 (V): H 8.924 8.924 8.804 0.120 RESID 56 (F): N 127.450 127.450 129.096 -1.646 RESID 56 (F): HA 4.918 4.918 4.937 -0.019 RESID 56 (F): C 174.240 174.240 174.050 0.190 RESID 56 (F): CA 57.310 57.310 55.691 1.619 RESID 56 (F): CB 41.680 41.680 40.792 0.888 RESID 56 (F): H 9.064 9.064 9.274 -0.210 RESID 57 (V): N 130.280 130.280 129.129 1.151 RESID 57 (V): HA 4.068 4.068 4.039 0.029 RESID 57 (V): C 175.310 175.310 174.856 0.454 RESID 57 (V): CA 61.770 61.770 61.063 0.707 RESID 57 (V): CB 31.720 31.720 31.211 0.509 RESID 57 (V): H 7.908 7.908 8.814 -0.906 RESID 58 (N): N 124.480 124.480 124.942 -0.462 RESID 58 (N): HA 4.597 4.597 4.741 -0.144 RESID 58 (N): C 177.610 177.610 176.902 0.708 RESID 58 (N): CA 51.560 51.560 51.623 -0.063 RESID 58 (N): CB 38.890 38.890 40.998 -2.108 RESID 58 (N): H 7.886 7.886 8.423 -0.537 RESID 59 (E): N 115.500 115.500 120.532 -5.032 RESID 59 (E): HA 3.945 3.945 3.979 -0.034 RESID 59 (E): C 175.740 175.740 176.128 -0.388 RESID 59 (E): CA 58.570 58.570 59.118 -0.548 RESID 59 (E): CB 28.850 28.850 29.288 -0.438 RESID 59 (E): H 8.585 8.585 8.363 0.222 RESID 60 (A): N 123.070 123.070 119.041 4.029 RESID 60 (A): HA 4.708 4.708 4.519 0.189 RESID 60 (A): C 175.810 175.810 176.584 -0.774 RESID 60 (A): CA 50.560 50.560 51.443 -0.883 RESID 60 (A): CB 18.390 18.390 18.764 -0.374 RESID 60 (A): H 7.730 7.730 7.709 0.021 RESID 61 (C): N 107.570 107.570 115.068 -7.498 RESID 61 (C): HA 3.784 3.784 3.898 -0.114 RESID 61 (C): C 172.820 172.820 173.344 -0.524 RESID 61 (C): CA 54.720 54.720 59.280 -4.560 RESID 61 (C): CB 31.330 31.330 23.687 7.643 RESID 61 (C): H 7.729 7.729 7.548 0.181 RESID 62 (H): N 115.360 115.360 120.082 -4.722 RESID 62 (H): HA 5.011 5.011 4.752 0.259 RESID 62 (H): C 172.730 172.730 172.845 -0.115 RESID 62 (H): CA 52.560 52.560 53.499 -0.939 RESID 62 (H): CB 29.740 29.740 32.334 -2.594 RESID 62 (H): H 7.800 7.800 7.530 0.270 RESID 63 (P): HA 5.142 5.142 4.606 0.536 RESID 63 (P): C 175.740 175.740 174.881 0.859 RESID 63 (P): CA 61.440 61.440 62.121 -0.681 RESID 63 (P): CB 32.460 32.460 32.701 -0.241 RESID 64 (Y): N 118.700 118.700 120.113 -1.413 RESID 64 (Y): HA 4.476 4.476 4.838 -0.362 RESID 64 (Y): C 174.610 174.610 173.959 0.651 RESID 64 (Y): CA 56.690 56.690 55.539 1.151 RESID 64 (Y): CB 41.930 41.930 41.042 0.888 RESID 64 (Y): H 8.805 8.805 8.721 0.084 RESID 65 (P): HA 4.481 4.481 4.804 -0.323 RESID 65 (P): C 173.360 173.360 175.210 -1.850 RESID 65 (P): CA 62.750 62.750 62.329 0.421 RESID 65 (P): CB 34.420 34.420 33.450 0.970 RESID 66 (V): N 113.010 113.010 117.089 -4.079 RESID 66 (V): HA 3.847 3.847 3.844 0.003 RESID 66 (V): C 175.210 175.210 176.408 -1.198 RESID 66 (V): CA 63.900 63.900 63.740 0.160 RESID 66 (V): CB 32.870 32.870 31.925 0.945 RESID 66 (V): H 7.680 7.680 8.142 -0.462 RESID 67 (I): N 116.180 116.180 119.105 -2.925 RESID 67 (I): HA 4.832 4.832 4.465 0.367 RESID 67 (I): C 176.980 176.980 176.040 0.940 RESID 67 (I): CA 58.900 58.900 60.285 -1.385 RESID 67 (I): CB 39.170 39.170 38.011 1.159 RESID 67 (I): H 7.227 7.227 7.562 -0.335 RESID 68 (L): N 126.140 126.140 128.888 -2.748 RESID 68 (L): HA 4.341 4.341 4.419 -0.078 RESID 68 (L): C 178.170 178.170 176.882 1.288 RESID 68 (L): CA 53.050 53.050 53.049 0.001 RESID 68 (L): CB 40.450 40.450 41.701 -1.251 RESID 68 (L): H 8.492 8.492 8.586 -0.094 RESID 69 (P): HA 4.237 4.237 4.273 -0.036 RESID 69 (P): C 176.490 176.490 176.341 0.149 RESID 69 (P): CA 65.130 65.130 64.780 0.350 RESID 69 (P): CB 31.700 31.700 31.536 0.164 RESID 70 (D): N 113.540 113.540 118.400 -4.860 RESID 70 (D): HA 4.538 4.538 4.439 0.099 RESID 70 (D): C 176.690 176.690 175.576 1.114 RESID 70 (D): CA 53.100 53.100 53.632 -0.532 RESID 70 (D): CB 39.400 39.400 41.006 -1.606 RESID 70 (D): H 7.138 7.138 7.578 -0.440 RESID 71 (K): N 111.520 111.520 117.984 -6.464 RESID 71 (K): HA 3.641 3.641 3.878 -0.237 RESID 71 (K): C 176.130 176.130 174.308 1.822 RESID 71 (K): CA 58.540 58.540 56.845 1.695 RESID 71 (K): CB 26.530 26.530 30.467 -3.937 RESID 71 (K): H 8.417 8.417 7.866 0.551 RESID 72 (S): N 117.210 117.210 114.497 2.713 RESID 72 (S): HA 4.725 4.725 5.054 -0.329 RESID 72 (S): C 172.220 172.220 173.229 -1.009 RESID 72 (S): CA 59.360 59.360 57.771 1.589 RESID 72 (S): CB 63.970 63.970 65.764 -1.794 RESID 72 (S): H 8.224 8.224 7.665 0.559 RESID 73 (V): N 119.690 119.690 126.532 -6.842 RESID 73 (V): HA 4.897 4.897 4.145 0.752 RESID 73 (V): C 176.110 176.110 174.323 1.787 RESID 73 (V): CA 61.030 61.030 62.039 -1.009 RESID 73 (V): CB 35.230 35.230 31.917 3.313 RESID 73 (V): H 8.652 8.652 9.212 -0.560 RESID 74 (L): N 125.700 125.700 129.322 -3.622 RESID 74 (L): HA 5.653 5.653 5.533 0.120 RESID 74 (L): C 176.930 176.930 176.519 0.411 RESID 74 (L): CA 52.900 52.900 53.423 -0.523 RESID 74 (L): CB 45.120 45.120 43.509 1.611 RESID 74 (L): H 9.384 9.384 8.721 0.663 RESID 75 (S): N 113.950 113.950 116.948 -2.998 RESID 75 (S): HA 4.643 4.643 4.664 -0.021 RESID 75 (S): C 173.860 173.860 173.182 0.678 RESID 75 (S): CA 56.870 56.870 56.924 -0.054 RESID 75 (S): CB 65.770 65.770 65.669 0.101 RESID 75 (S): H 8.779 8.779 8.938 -0.159 RESID 76 (G): N 112.190 112.190 112.651 -0.461 RESID 76 (G): C 172.910 172.910 172.512 0.398 RESID 76 (G): CA 45.230 45.230 44.529 0.701 RESID 76 (G): H 8.964 8.964 8.774 0.190 RESID 77 (D): N 117.990 117.990 124.712 -6.722 RESID 77 (D): HA 4.657 4.657 4.954 -0.297 RESID 77 (D): C 175.280 175.280 174.679 0.601 RESID 77 (D): CA 52.130 52.130 52.642 -0.512 RESID 77 (D): CB 44.440 44.440 45.429 -0.989 RESID 77 (D): H 8.510 8.510 8.822 -0.312 RESID 78 (F): N 121.600 121.600 119.165 2.435 RESID 78 (F): HA 5.148 5.148 4.876 0.272 RESID 78 (F): C 178.580 178.580 177.790 0.790 RESID 78 (F): CA 58.360 58.360 58.924 -0.564 RESID 78 (F): CB 40.100 40.100 39.665 0.435 RESID 78 (F): H 9.561 9.561 8.902 0.659 RESID 79 (T): N 121.410 121.410 120.878 0.532 RESID 79 (T): HA 3.844 3.844 4.033 -0.189 RESID 79 (T): C 176.650 176.650 176.246 0.404 RESID 79 (T): CA 65.310 65.310 66.177 -0.867 RESID 79 (T): CB 68.770 68.770 68.520 0.250 RESID 79 (T): H 9.131 9.131 9.074 0.057 RESID 80 (S): N 114.950 114.950 117.562 -2.612 RESID 80 (S): HA 4.296 4.296 4.189 0.107 RESID 80 (S): C 175.280 175.280 175.522 -0.242 RESID 80 (S): CA 59.640 59.640 61.624 -1.984 RESID 80 (S): CB 63.090 63.090 62.739 0.351 RESID 80 (S): H 8.374 8.374 8.480 -0.106 RESID 81 (A): N 124.730 124.730 121.088 3.642 RESID 81 (A): HA 4.212 4.212 4.398 -0.186 RESID 81 (A): C 178.240 178.240 176.917 1.323 RESID 81 (A): CA 53.230 53.230 52.464 0.766 RESID 81 (A): CB 18.700 18.700 18.743 -0.043 RESID 81 (A): H 7.915 7.915 7.792 0.123 RESID 82 (Y): N 118.210 118.210 118.356 -0.146 RESID 82 (Y): HA 4.391 4.391 4.619 -0.228 RESID 82 (Y): C 175.840 175.840 176.786 -0.946 RESID 82 (Y): CA 58.410 58.410 58.646 -0.236 RESID 82 (Y): CB 38.880 38.880 39.375 -0.495 RESID 82 (Y): H 7.761 7.761 7.923 -0.162 RESID 83 (A): N 124.170 124.170 120.988 3.182 RESID 83 (A): HA 4.229 4.229 3.824 0.405 RESID 83 (A): C 177.310 177.310 177.941 -0.631 RESID 83 (A): CA 52.310 52.310 53.007 -0.696 RESID 83 (A): CB 19.650 19.650 18.927 0.723 RESID 83 (A): H 7.758 7.758 8.069 -0.311 RESID 84 (D): N 119.930 119.930 115.791 4.139 RESID 84 (D): HA 4.580 4.580 4.432 0.148 RESID 84 (D): C 176.440 176.440 176.377 0.063 RESID 84 (D): CA 54.280 54.280 56.008 -1.728 RESID 84 (D): CB 41.360 41.360 39.982 1.378 RESID 84 (D): H 8.095 8.095 7.731 0.364 RESID 85 (D): N 120.680 120.680 117.102 3.578 RESID 85 (D): HA 4.599 4.599 4.420 0.179 RESID 85 (D): C 176.470 176.470 175.928 0.542 RESID 85 (D): CA 54.280 54.280 56.150 -1.870 RESID 85 (D): CB 41.340 41.340 40.659 0.681 RESID 85 (D): H 8.211 8.211 8.385 -0.174 RESID 86 (D): N 120.940 120.940 121.384 -0.444 RESID 86 (D): HA 4.602 4.602 4.581 0.021 RESID 86 (D): C 176.960 176.960 175.338 1.622 RESID 86 (D): CA 54.540 54.540 54.426 0.114 RESID 86 (D): CB 41.300 41.300 41.030 0.270 RESID 86 (D): H 8.284 8.284 8.015 0.269 RESID 87 (E): N 121.200 121.200 123.731 -2.531 RESID 87 (E): HA 4.329 4.329 3.946 0.383 RESID 87 (E): C 177.110 177.110 174.922 2.188 RESID 87 (E): CA 56.740 56.740 56.751 -0.011 RESID 87 (E): CB 30.010 30.010 29.385 0.625 RESID 87 (E): H 8.341 8.341 8.720 -0.379 RESID 88 (S): N 117.100 117.100 114.620 2.480 RESID 88 (S): HA 4.467 4.467 4.799 -0.332 RESID 88 (S): C 174.200 174.200 174.506 -0.306 RESID 88 (S): CA 58.590 58.590 57.775 0.815 RESID 88 (S): CB 63.930 63.930 64.949 -1.019 RESID 88 (S): H 8.331 8.331 8.271 0.060 N HA C CA CB H RESID 13 (E): 3.043 -0.200 2.336 2.038 -0.689 0.522 RESID 14 (N): 0.570 -0.243 1.606 1.001 -1.773 -0.233 RESID 15 (L): 4.494 -0.600 0.901 1.645 -0.387 -0.209 RESID 16 (Y): -4.212 -0.092 1.586 0.357 0.780 -0.621 RESID 17 (F): -7.868 -0.256 1.954 0.702 -0.376 -0.027 RESID 18 (Q): -6.466 -0.006 0.713 2.446 -2.313 -0.089 RESID 19 (G): -3.345 ----- -0.428 -0.863 ----- -0.646 RESID 21 (M): 4.444 0.142 0.901 -1.385 0.637 0.594 RESID 22 (A): -1.118 -0.534 1.168 -0.457 -2.302 -0.278 RESID 23 (W): -3.448 -0.382 0.955 1.211 0.063 -1.153 RESID 24 (K): 4.057 0.048 -0.644 0.969 -0.061 0.039 RESID 25 (D): -1.639 -0.279 1.503 1.997 1.543 -0.238 RESID 26 (C): -3.186 0.370 1.905 -5.923 8.075 0.245 RESID 27 (I): 0.196 -0.083 1.486 0.447 -1.410 -0.131 RESID 28 (I): -0.582 -0.068 0.577 0.244 0.748 0.029 RESID 29 (Q): -1.503 0.043 -1.138 0.201 0.978 0.096 RESID 30 (R): -1.705 0.435 -0.510 -1.012 2.384 -0.565 RESID 31 (Y): 0.870 0.280 1.259 -0.244 1.573 0.180 RESID 32 (K): -2.025 0.011 -0.643 1.138 2.339 0.086 RESID 33 (D): -1.209 -0.061 0.194 0.025 0.038 0.248 RESID 34 (G): -0.918 ----- -0.052 0.504 ----- 0.091 RESID 35 (D): -0.056 0.163 1.064 -0.022 0.120 -0.082 RESID 36 (V): 0.798 0.260 1.231 0.529 -0.554 0.368 RESID 37 (N): -0.160 0.079 -0.184 0.206 1.375 0.351 RESID 38 (N): -2.085 -0.091 -0.417 0.205 2.502 -0.202 RESID 39 (I): -3.256 0.602 -1.213 -0.803 1.456 -0.237 RESID 40 (Y): -4.338 -0.164 0.043 -0.108 -0.882 0.106 RESID 41 (T): -1.709 0.496 -0.274 -1.787 1.407 0.343 RESID 42 (A): -3.165 -0.256 0.814 0.460 1.318 -1.172 RESID 43 (N): 0.699 0.081 -1.006 -1.112 -1.000 -0.015 RESID 44 (R): -4.664 -0.252 2.557 0.323 2.350 0.066 RESID 45 (N): 0.236 0.310 0.537 0.485 -0.414 -0.579 RESID 46 (E): -0.700 0.040 0.393 0.090 -0.182 -0.432 RESID 47 (E): -6.145 -0.041 0.534 -0.765 1.474 -0.405 RESID 48 (I): -2.460 0.037 -0.192 0.265 0.795 0.266 RESID 49 (T): 0.029 0.101 1.245 -0.320 -0.465 0.077 RESID 50 (I): 1.966 -0.381 -0.299 0.145 0.026 -0.289 RESID 51 (E): -4.387 -0.329 0.366 0.754 -1.824 -0.241 RESID 52 (E): 7.669 0.303 0.853 -1.008 1.266 -1.360 RESID 53 (Y): 2.476 0.231 0.245 -0.457 0.610 0.587 RESID 54 (K): -1.436 -0.066 0.954 0.310 -0.595 -0.278 RESID 55 (V): 4.693 0.017 0.110 -0.351 0.858 0.120 RESID 56 (F): -1.646 -0.019 0.190 1.619 0.888 -0.210 RESID 57 (V): 1.151 0.029 0.454 0.707 0.509 -0.906 RESID 58 (N): -0.462 -0.144 0.708 -0.063 -2.108 -0.537 RESID 59 (E): -5.032 -0.034 -0.388 -0.548 -0.438 0.222 RESID 60 (A): 4.029 0.189 -0.774 -0.883 -0.374 0.021 RESID 61 (C): -7.498 -0.114 -0.524 -4.560 7.643 0.181 RESID 62 (H): -4.722 0.259 -0.115 -0.939 -2.594 0.270 RESID 63 (P): ----- 0.536 0.859 -0.681 -0.241 ----- RESID 64 (Y): -1.413 -0.362 0.651 1.151 0.888 0.084 RESID 65 (P): ----- -0.323 -1.850 0.421 0.970 ----- RESID 66 (V): -4.079 0.003 -1.198 0.160 0.945 -0.462 RESID 67 (I): -2.925 0.367 0.940 -1.385 1.159 -0.335 RESID 68 (L): -2.748 -0.078 1.288 0.001 -1.251 -0.094 RESID 69 (P): ----- -0.036 0.149 0.350 0.164 ----- RESID 70 (D): -4.860 0.099 1.114 -0.532 -1.606 -0.440 RESID 71 (K): -6.464 -0.237 1.822 1.695 -3.937 0.551 RESID 72 (S): 2.713 -0.329 -1.009 1.589 -1.794 0.559 RESID 73 (V): -6.842 0.752 1.787 -1.009 3.313 -0.560 RESID 74 (L): -3.622 0.120 0.411 -0.523 1.611 0.663 RESID 75 (S): -2.998 -0.021 0.678 -0.054 0.101 -0.159 RESID 76 (G): -0.461 ----- 0.398 0.701 ----- 0.190 RESID 77 (D): -6.722 -0.297 0.601 -0.512 -0.989 -0.312 RESID 78 (F): 2.435 0.272 0.790 -0.564 0.435 0.659 RESID 79 (T): 0.532 -0.189 0.404 -0.867 0.250 0.057 RESID 80 (S): -2.612 0.107 -0.242 -1.984 0.351 -0.106 RESID 81 (A): 3.642 -0.186 1.323 0.766 -0.043 0.123 RESID 82 (Y): -0.146 -0.228 -0.946 -0.236 -0.495 -0.162 RESID 83 (A): 3.182 0.405 -0.631 -0.696 0.723 -0.311 RESID 84 (D): 4.139 0.148 0.063 -1.728 1.378 0.364 RESID 85 (D): 3.578 0.179 0.542 -1.870 0.681 -0.174 RESID 86 (D): -0.444 0.021 1.622 0.114 0.270 0.269 RESID 87 (E): -2.531 0.383 2.188 -0.011 0.625 -0.379 RESID 88 (S): 2.480 -0.332 -0.306 0.815 -1.019 0.060 DATA CS_STAT_INFO N RMS: 3.490 ppm Count: 73 Average Difference: 1.074 +/- 3.343 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 79 Average Difference: -0.028 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 76 Average Difference: -0.450 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 76 Average Difference: 0.125 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.847 ppm Count: 73 Average Difference: -0.352 +/- 1.826 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 73 Average Difference: 0.091 +/- 0.421 ppm