For BMRB entry 19231: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 122.415 -0.425 RESID 2 (Q): HA 4.337 4.337 4.360 -0.023 RESID 2 (Q): C 176.320 176.320 176.391 -0.071 RESID 2 (Q): CA 56.295 56.295 56.165 0.130 RESID 2 (Q): CB 29.270 29.270 27.090 2.180 RESID 2 (Q): H 8.705 8.705 8.501 0.204 RESID 3 (G): N 110.481 110.481 108.730 1.751 RESID 3 (G): C 174.116 174.116 173.463 0.653 RESID 3 (G): CA 45.115 45.115 45.168 -0.053 RESID 3 (G): H 8.540 8.540 8.477 0.063 RESID 4 (D): N 120.750 120.750 118.786 1.964 RESID 4 (D): HA 4.641 4.641 4.686 -0.045 RESID 4 (D): C 175.974 175.974 173.628 2.346 RESID 4 (D): CA 54.456 54.456 53.985 0.471 RESID 4 (D): CB 41.190 41.190 42.794 -1.604 RESID 4 (D): H 8.251 8.251 7.864 0.387 RESID 5 (N): N 118.421 118.421 119.451 -1.030 RESID 5 (N): HA 4.761 4.761 4.886 -0.125 RESID 5 (N): C 174.017 174.017 172.961 1.056 RESID 5 (N): CA 53.354 53.354 52.942 0.412 RESID 5 (N): CB 38.936 38.936 40.726 -1.790 RESID 5 (N): H 8.513 8.513 8.257 0.256 RESID 6 (E): N 120.905 120.905 119.624 1.281 RESID 6 (E): HA 5.472 5.472 4.832 0.640 RESID 6 (E): C 175.808 175.808 173.837 1.971 RESID 6 (E): CA 55.095 55.095 55.732 -0.637 RESID 6 (E): CB 33.013 33.013 32.268 0.745 RESID 6 (E): H 8.116 8.116 8.203 -0.087 RESID 7 (I): N 122.567 122.567 115.064 7.503 RESID 7 (I): HA 4.534 4.534 4.749 -0.215 RESID 7 (I): C 174.653 174.653 174.281 0.372 RESID 7 (I): CA 60.113 60.113 59.995 0.118 RESID 7 (I): CB 41.342 41.342 41.589 -0.247 RESID 7 (I): H 8.966 8.966 8.432 0.534 RESID 8 (S): N 120.446 120.446 116.968 3.478 RESID 8 (S): HA 5.536 5.536 5.324 0.212 RESID 8 (S): C 174.082 174.082 173.432 0.650 RESID 8 (S): CA 57.050 57.050 57.760 -0.710 RESID 8 (S): CB 65.470 65.470 66.473 -1.003 RESID 8 (S): H 8.773 8.773 8.313 0.460 RESID 9 (V): N 124.896 124.896 121.392 3.504 RESID 9 (V): HA 4.190 4.190 4.299 -0.109 RESID 9 (V): C 176.141 176.141 175.755 0.386 RESID 9 (V): CA 61.298 61.298 61.408 -0.110 RESID 9 (V): CB 33.763 33.763 33.012 0.751 RESID 9 (V): H 8.874 8.874 8.802 0.072 RESID 10 (G): N 117.992 117.992 117.708 0.284 RESID 10 (G): C 174.785 174.785 174.258 0.527 RESID 10 (G): CA 47.330 47.330 46.664 0.666 RESID 10 (G): H 9.114 9.114 8.359 0.755 RESID 11 (N): N 124.908 124.908 122.365 2.543 RESID 11 (N): HA 4.688 4.688 4.834 -0.146 RESID 11 (N): C 174.765 174.765 174.874 -0.109 RESID 11 (N): CA 52.878 52.878 52.609 0.268 RESID 11 (N): CB 37.277 37.277 38.527 -1.250 RESID 11 (N): H 8.609 8.609 8.560 0.049 RESID 12 (L): N 123.550 123.550 121.424 2.126 RESID 12 (L): HA 5.415 5.415 5.037 0.378 RESID 12 (L): C 175.653 175.653 176.058 -0.405 RESID 12 (L): CA 53.937 53.937 53.966 -0.029 RESID 12 (L): CB 44.438 44.438 43.236 1.202 RESID 12 (L): H 8.256 8.256 7.417 0.839 RESID 13 (R): N 124.719 124.719 122.135 2.584 RESID 13 (R): HA 5.227 5.227 4.768 0.459 RESID 13 (R): C 173.394 173.394 174.593 -1.199 RESID 13 (R): CA 55.017 55.017 54.913 0.104 RESID 13 (R): CB 34.507 34.507 33.542 0.965 RESID 13 (R): H 9.169 9.169 8.382 0.787 RESID 14 (L): N 127.743 127.743 123.342 4.401 RESID 14 (L): HA 5.316 5.316 5.324 -0.008 RESID 14 (L): C 174.807 174.807 174.544 0.263 RESID 14 (L): CA 53.816 53.816 53.805 0.011 RESID 14 (L): CB 45.806 45.806 46.834 -1.028 RESID 14 (L): H 9.394 9.394 9.246 0.148 RESID 15 (N): N 125.577 125.577 123.535 2.042 RESID 15 (N): HA 5.407 5.407 5.305 0.102 RESID 15 (N): C 175.621 175.621 175.881 -0.260 RESID 15 (N): CA 52.044 52.044 52.640 -0.596 RESID 15 (N): CB 40.067 40.067 39.908 0.159 RESID 15 (N): H 9.520 9.520 8.962 0.558 RESID 16 (V): N 123.478 123.478 124.489 -1.011 RESID 16 (V): HA 4.080 4.080 3.895 0.185 RESID 16 (V): C 177.902 177.902 176.636 1.266 RESID 16 (V): CA 64.414 64.414 65.823 -1.409 RESID 16 (V): CB 32.204 32.204 32.155 0.049 RESID 16 (V): H 8.759 8.759 8.232 0.527 RESID 17 (T): N 117.004 117.004 113.333 3.671 RESID 17 (T): HA 4.340 4.340 4.087 0.253 RESID 17 (T): C 176.177 176.177 175.735 0.442 RESID 17 (T): CA 65.922 65.922 64.775 1.147 RESID 17 (T): CB 68.899 68.899 69.350 -0.451 RESID 17 (T): H 8.045 8.045 7.461 0.584 RESID 18 (R): N 117.565 117.565 118.529 -0.964 RESID 18 (R): HA 4.198 4.198 4.420 -0.222 RESID 18 (R): C 174.802 174.802 175.832 -1.030 RESID 18 (R): CA 55.605 55.605 56.073 -0.468 RESID 18 (R): CB 31.225 31.225 31.017 0.208 RESID 18 (R): H 8.035 8.035 8.204 -0.169 RESID 19 (R): N 117.471 117.471 118.349 -0.878 RESID 19 (R): HA 3.914 3.914 3.289 0.625 RESID 19 (R): C 174.359 174.359 173.838 0.521 RESID 19 (R): CA 56.487 56.487 56.617 -0.130 RESID 19 (R): CB 26.248 26.248 27.080 -0.832 RESID 19 (R): H 7.877 7.877 8.145 -0.268 RESID 20 (L): N 118.701 118.701 117.263 1.438 RESID 20 (L): HA 4.530 4.530 4.606 -0.076 RESID 20 (L): C 174.619 174.619 174.396 0.223 RESID 20 (L): CA 52.854 52.854 53.337 -0.483 RESID 20 (L): CB 47.247 47.247 46.246 1.001 RESID 20 (L): H 7.565 7.565 7.750 -0.185 RESID 21 (V): N 120.636 120.636 117.786 2.850 RESID 21 (V): HA 5.197 5.197 4.986 0.211 RESID 21 (V): C 174.036 174.036 174.885 -0.849 RESID 21 (V): CA 59.871 59.871 61.224 -1.353 RESID 21 (V): CB 34.448 34.448 34.798 -0.350 RESID 21 (V): H 8.466 8.466 8.228 0.238 RESID 22 (W): N 126.709 126.709 125.524 1.185 RESID 22 (W): HA 5.130 5.130 5.170 -0.040 RESID 22 (W): C 174.877 174.877 175.061 -0.184 RESID 22 (W): CA 57.067 57.067 56.047 1.020 RESID 22 (W): CB 33.137 33.137 33.263 -0.126 RESID 22 (W): H 9.596 9.596 9.279 0.317 RESID 23 (L): N 123.443 123.443 120.645 2.798 RESID 23 (L): HA 5.034 5.034 4.707 0.327 RESID 23 (L): C 177.552 177.552 176.946 0.606 RESID 23 (L): CA 53.427 53.427 54.701 -1.274 RESID 23 (L): CB 43.922 43.922 45.000 -1.078 RESID 23 (L): H 8.834 8.834 9.148 -0.314 RESID 24 (G): N 117.546 117.546 115.688 1.858 RESID 24 (G): C 174.915 174.915 175.044 -0.129 RESID 24 (G): CA 47.220 47.220 45.726 1.494 RESID 24 (G): H 9.401 9.401 8.788 0.613 RESID 25 (E): N 124.565 124.565 113.511 11.054 RESID 25 (E): HA 4.328 4.328 3.904 0.424 RESID 25 (E): C 176.350 176.350 175.766 0.584 RESID 25 (E): CA 56.400 56.400 57.919 -1.519 RESID 25 (E): CB 29.811 29.811 28.530 1.280 RESID 25 (E): H 9.051 9.051 8.831 0.220 RESID 26 (T): N 117.538 117.538 111.454 6.084 RESID 26 (T): HA 4.305 4.305 4.629 -0.324 RESID 26 (T): C 173.226 173.226 173.712 -0.486 RESID 26 (T): CA 62.118 62.118 60.698 1.420 RESID 26 (T): CB 70.399 70.399 70.673 -0.274 RESID 26 (T): H 8.140 8.140 7.617 0.523 RESID 27 (A): N 131.183 131.183 128.044 3.139 RESID 27 (A): HA 4.090 4.090 3.994 0.096 RESID 27 (A): C 177.483 177.483 176.757 0.726 RESID 27 (A): CA 52.434 52.434 52.088 0.346 RESID 27 (A): CB 17.915 17.915 18.789 -0.874 RESID 27 (A): H 8.937 8.937 8.585 0.352 RESID 28 (L): N 124.160 124.160 125.783 -1.623 RESID 28 (L): HA 4.336 4.336 4.387 -0.051 RESID 28 (L): C 176.114 176.114 176.221 -0.107 RESID 28 (L): CA 53.606 53.606 54.618 -1.012 RESID 28 (L): CB 43.322 43.322 44.165 -0.843 RESID 28 (L): H 8.663 8.663 7.650 1.013 RESID 29 (D): N 124.715 124.715 125.750 -1.035 RESID 29 (D): HA 4.710 4.710 4.813 -0.103 RESID 29 (D): C 174.721 174.721 175.361 -0.640 RESID 29 (D): CA 53.324 53.324 53.728 -0.404 RESID 29 (D): CB 40.336 40.336 40.881 -0.545 RESID 29 (D): H 8.690 8.690 8.475 0.215 RESID 30 (L): N 123.472 123.472 121.342 2.130 RESID 30 (L): HA 4.831 4.831 4.827 0.004 RESID 30 (L): C 177.944 177.944 176.646 1.298 RESID 30 (L): CA 52.937 52.937 53.654 -0.717 RESID 30 (L): CB 43.980 43.980 44.710 -0.730 RESID 30 (L): H 7.969 7.969 7.929 0.040 RESID 31 (T): N 115.969 115.969 112.110 3.859 RESID 31 (T): HA 4.700 4.700 4.432 0.268 RESID 31 (T): C 173.645 173.645 174.783 -1.138 RESID 31 (T): CA 60.704 60.704 60.118 0.586 RESID 31 (T): CB 67.869 67.869 68.736 -0.867 RESID 31 (T): H 8.864 8.864 8.349 0.515 RESID 32 (P): HA 4.280 4.280 4.092 0.188 RESID 32 (P): C 178.657 178.657 178.684 -0.027 RESID 32 (P): CA 66.504 66.504 65.885 0.619 RESID 32 (P): CB 31.979 31.979 31.859 0.120 RESID 33 (K): N 116.417 116.417 116.228 0.189 RESID 33 (K): HA 3.924 3.924 4.029 -0.105 RESID 33 (K): C 178.084 178.084 178.838 -0.754 RESID 33 (K): CA 59.665 59.665 59.931 -0.266 RESID 33 (K): CB 32.572 32.572 32.044 0.528 RESID 33 (K): H 8.044 8.044 8.322 -0.278 RESID 34 (E): N 118.272 118.272 118.660 -0.388 RESID 34 (E): HA 3.620 3.620 3.984 -0.364 RESID 34 (E): C 178.512 178.512 178.566 -0.054 RESID 34 (E): CA 59.544 59.544 58.868 0.676 RESID 34 (E): CB 30.521 30.521 29.008 1.513 RESID 34 (E): H 7.376 7.376 7.889 -0.513 RESID 35 (Y): N 118.351 118.351 119.490 -1.139 RESID 35 (Y): HA 3.697 3.697 4.150 -0.453 RESID 35 (Y): C 177.597 177.597 177.047 0.550 RESID 35 (Y): CA 62.301 62.301 61.316 0.985 RESID 35 (Y): CB 37.934 37.934 38.093 -0.160 RESID 35 (Y): H 8.950 8.950 7.566 1.384 RESID 36 (A): N 123.913 123.913 122.569 1.344 RESID 36 (A): HA 3.743 3.743 4.115 -0.372 RESID 36 (A): C 180.061 180.061 179.125 0.936 RESID 36 (A): CA 55.413 55.413 55.030 0.383 RESID 36 (A): CB 18.062 18.062 18.317 -0.254 RESID 36 (A): H 8.147 8.147 7.720 0.427 RESID 37 (L): N 116.924 116.924 119.466 -2.542 RESID 37 (L): HA 3.910 3.910 3.984 -0.074 RESID 37 (L): C 177.760 177.760 179.207 -1.447 RESID 37 (L): CA 57.336 57.336 58.052 -0.716 RESID 37 (L): CB 43.043 43.043 41.429 1.614 RESID 37 (L): H 7.651 7.651 7.528 0.123 RESID 38 (L): N 118.232 118.232 120.011 -1.779 RESID 38 (L): HA 3.870 3.870 3.835 0.035 RESID 38 (L): C 178.524 178.524 178.287 0.237 RESID 38 (L): CA 57.397 57.397 58.148 -0.751 RESID 38 (L): CB 41.129 41.129 41.297 -0.168 RESID 38 (L): H 8.550 8.550 8.724 -0.174 RESID 39 (S): N 113.045 113.045 113.318 -0.273 RESID 39 (S): HA 3.700 3.700 3.959 -0.259 RESID 39 (S): C 175.854 175.854 176.740 -0.886 RESID 39 (S): CA 62.126 62.126 61.454 0.672 RESID 39 (S): CB 68.227 68.227 62.433 5.794 RESID 39 (S): H 8.540 8.540 8.013 0.527 RESID 40 (R): N 121.521 121.521 121.084 0.437 RESID 40 (R): HA 4.010 4.010 4.148 -0.138 RESID 40 (R): C 178.731 178.731 178.075 0.656 RESID 40 (R): CA 58.311 58.311 58.413 -0.102 RESID 40 (R): CB 28.525 28.525 29.680 -1.155 RESID 40 (R): H 7.112 7.112 7.276 -0.164 RESID 41 (L): N 115.939 115.939 120.451 -4.512 RESID 41 (L): HA 3.992 3.992 3.942 0.050 RESID 41 (L): C 180.049 180.049 178.780 1.269 RESID 41 (L): CA 57.836 57.836 58.507 -0.671 RESID 41 (L): CB 42.016 42.016 41.837 0.179 RESID 41 (L): H 7.960 7.960 7.406 0.554 RESID 42 (M): N 116.335 116.335 115.801 0.534 RESID 42 (M): HA 3.877 3.877 4.051 -0.174 RESID 42 (M): C 178.748 178.748 178.780 -0.032 RESID 42 (M): CA 59.530 59.530 58.417 1.113 RESID 42 (M): CB 33.449 33.449 32.672 0.777 RESID 42 (M): H 8.825 8.825 7.645 1.180 RESID 43 (M): N 119.000 119.000 120.077 -1.077 RESID 43 (M): HA 4.137 4.137 4.178 -0.041 RESID 43 (M): C 176.813 176.813 176.925 -0.112 RESID 43 (M): CA 58.405 58.405 58.395 0.010 RESID 43 (M): CB 32.382 32.382 32.919 -0.537 RESID 43 (M): H 8.250 8.250 7.435 0.815 RESID 44 (K): N 117.715 117.715 118.176 -0.461 RESID 44 (K): HA 4.631 4.631 4.529 0.102 RESID 44 (K): C 175.226 175.226 174.688 0.538 RESID 44 (K): CA 52.826 52.826 54.759 -1.933 RESID 44 (K): CB 31.471 31.471 32.852 -1.381 RESID 44 (K): H 7.088 7.088 7.515 -0.427 RESID 45 (A): N 122.613 122.613 123.950 -1.337 RESID 45 (A): HA 4.319 4.319 4.402 -0.083 RESID 45 (A): C 178.994 178.994 177.235 1.759 RESID 45 (A): CA 54.674 54.674 53.227 1.448 RESID 45 (A): CB 19.397 19.397 18.003 1.393 RESID 45 (A): H 6.952 6.952 7.817 -0.865 RESID 46 (G): N 109.561 109.561 111.743 -2.182 RESID 46 (G): C 173.547 173.547 173.956 -0.409 RESID 46 (G): CA 45.466 45.466 45.257 0.209 RESID 46 (G): H 8.944 8.944 8.296 0.648 RESID 47 (S): N 116.886 116.886 116.490 0.396 RESID 47 (S): HA 5.130 5.130 5.079 0.051 RESID 47 (S): C 170.481 170.481 171.975 -1.494 RESID 47 (S): CA 55.988 55.988 55.976 0.012 RESID 47 (S): CB 65.098 65.098 65.215 -0.117 RESID 47 (S): H 8.759 8.759 7.741 1.018 RESID 48 (P): HA 4.418 4.418 4.682 -0.264 RESID 48 (P): C 175.854 175.854 176.101 -0.247 RESID 48 (P): CA 62.446 62.446 62.637 -0.191 RESID 48 (P): CB 32.909 32.909 32.154 0.755 RESID 49 (V): N 124.173 124.173 124.058 0.115 RESID 49 (V): HA 4.411 4.411 4.179 0.232 RESID 49 (V): C 175.186 175.186 175.592 -0.406 RESID 49 (V): CA 61.459 61.459 60.315 1.144 RESID 49 (V): CB 33.496 33.496 33.727 -0.231 RESID 49 (V): H 9.235 9.235 8.745 0.490 RESID 50 (H): N 128.035 128.035 127.464 0.571 RESID 50 (H): HA 3.570 3.570 4.232 -0.662 RESID 50 (H): C 177.130 177.130 176.045 1.085 RESID 50 (H): CA 58.453 58.453 57.321 1.132 RESID 50 (H): CB 31.542 31.542 30.650 0.892 RESID 50 (H): H 8.791 8.791 8.742 0.049 RESID 51 (R): N 125.631 125.631 124.157 1.474 RESID 51 (R): HA 3.880 3.880 4.023 -0.143 RESID 51 (R): C 176.786 176.786 177.720 -0.934 RESID 51 (R): CA 60.079 60.079 58.598 1.481 RESID 51 (R): CB 30.150 30.150 30.307 -0.157 RESID 51 (R): H 8.544 8.544 7.994 0.550 RESID 52 (E): N 120.964 120.964 120.344 0.620 RESID 52 (E): HA 4.080 4.080 4.141 -0.061 RESID 52 (E): C 179.334 179.334 178.190 1.144 RESID 52 (E): CA 59.769 59.769 58.900 0.869 RESID 52 (E): CB 29.228 29.228 29.460 -0.232 RESID 52 (E): H 10.831 10.831 6.771 4.061 RESID 53 (I): N 119.337 119.337 119.188 0.149 RESID 53 (I): HA 3.871 3.871 3.760 0.111 RESID 53 (I): C 178.080 178.080 177.995 0.085 RESID 53 (I): CA 63.110 63.110 64.537 -1.427 RESID 53 (I): CB 37.496 37.496 37.805 -0.309 RESID 53 (I): H 7.239 7.239 7.870 -0.631 RESID 54 (L): N 118.502 118.502 120.306 -1.804 RESID 54 (L): HA 4.160 4.160 3.820 0.340 RESID 54 (L): C 178.676 178.676 179.635 -0.959 RESID 54 (L): CA 57.074 57.074 57.821 -0.747 RESID 54 (L): CB 41.323 41.323 41.006 0.317 RESID 54 (L): H 7.198 7.198 7.402 -0.204 RESID 55 (Y): N 117.114 117.114 118.627 -1.513 RESID 55 (Y): HA 4.135 4.135 3.845 0.290 RESID 55 (Y): C 177.987 177.987 177.568 0.419 RESID 55 (Y): CA 61.137 61.137 61.725 -0.588 RESID 55 (Y): CB 38.107 38.107 37.396 0.711 RESID 55 (Y): H 8.872 8.872 7.572 1.300 RESID 56 (N): N 116.720 116.720 115.332 1.388 RESID 56 (N): HA 4.485 4.485 4.531 -0.046 RESID 56 (N): C 177.439 177.439 176.100 1.339 RESID 56 (N): CA 56.013 56.013 54.770 1.243 RESID 56 (N): CB 38.290 38.290 37.889 0.401 RESID 56 (N): H 7.796 7.796 7.803 -0.007 RESID 57 (D): N 118.532 118.532 120.357 -1.825 RESID 57 (D): HA 4.540 4.540 4.374 0.166 RESID 57 (D): C 177.886 177.886 177.472 0.414 RESID 57 (D): CA 57.086 57.086 56.588 0.498 RESID 57 (D): CB 40.880 40.880 40.943 -0.063 RESID 57 (D): H 7.842 7.842 7.852 -0.010 RESID 58 (I): N 109.975 109.975 118.074 -8.099 RESID 58 (I): HA 4.300 4.300 4.075 0.225 RESID 58 (I): C 175.916 175.916 176.259 -0.343 RESID 58 (I): CA 61.340 61.340 62.464 -1.124 RESID 58 (I): CB 38.830 38.830 39.281 -0.451 RESID 58 (I): H 7.277 7.277 7.746 -0.469 RESID 59 (Y): N 122.761 122.761 113.809 8.952 RESID 59 (Y): HA 4.296 4.296 4.862 -0.566 RESID 59 (Y): C 176.037 176.037 174.403 1.634 RESID 59 (Y): CA 59.170 59.170 56.897 2.273 RESID 59 (Y): CB 38.277 38.277 39.834 -1.557 RESID 59 (Y): H 7.788 7.788 7.645 0.143 RESID 60 (S): N 117.350 117.350 118.848 -1.498 RESID 60 (S): HA 4.292 4.292 4.670 -0.378 RESID 60 (S): C 174.206 174.206 174.296 -0.090 RESID 60 (S): CA 57.976 57.976 57.684 0.292 RESID 60 (S): CB 63.884 63.884 62.790 1.094 RESID 60 (S): H 7.721 7.721 8.709 -0.988 RESID 61 (W): N 122.170 122.170 123.045 -0.875 RESID 61 (W): HA 4.477 4.477 4.570 -0.093 RESID 61 (W): C 175.798 175.798 174.968 0.830 RESID 61 (W): CA 57.863 57.863 58.422 -0.559 RESID 61 (W): CB 28.826 28.826 30.066 -1.240 RESID 61 (W): H 7.990 7.990 8.128 -0.138 RESID 62 (D): N 119.118 119.118 118.763 0.355 RESID 62 (D): HA 4.440 4.440 4.539 -0.099 RESID 62 (D): C 175.559 175.559 175.961 -0.402 RESID 62 (D): CA 53.811 53.811 55.184 -1.373 RESID 62 (D): CB 40.716 40.716 40.861 -0.145 RESID 62 (D): H 7.900 7.900 8.360 -0.460 RESID 63 (N): N 117.586 117.586 121.359 -3.773 RESID 63 (N): HA 4.546 4.546 4.774 -0.228 RESID 63 (N): C 174.737 174.737 175.339 -0.602 RESID 63 (N): CA 53.158 53.158 53.971 -0.813 RESID 63 (N): CB 38.743 38.743 39.531 -0.788 RESID 63 (N): H 8.080 8.080 8.400 -0.320 RESID 64 (E): N 121.831 121.831 119.274 2.557 RESID 64 (E): HA 4.580 4.580 4.666 -0.086 RESID 64 (E): C 174.706 174.706 174.274 0.432 RESID 64 (E): CA 54.760 54.760 54.972 -0.212 RESID 64 (E): CB 29.829 29.829 30.122 -0.293 RESID 64 (E): H 8.224 8.224 8.762 -0.538 RESID 65 (P): HA 4.394 4.394 4.587 -0.193 RESID 65 (P): C 177.312 177.312 176.460 0.852 RESID 65 (P): CA 63.824 63.824 62.748 1.076 RESID 65 (P): CB 31.871 31.871 31.058 0.813 RESID 66 (A): N 122.755 122.755 127.240 -4.485 RESID 66 (A): HA 4.350 4.350 4.254 0.096 RESID 66 (A): C 178.352 178.352 177.528 0.824 RESID 66 (A): CA 52.848 52.848 53.456 -0.608 RESID 66 (A): CB 19.086 19.086 19.157 -0.071 RESID 66 (A): H 8.465 8.465 7.905 0.560 RESID 67 (T): N 111.079 111.079 116.044 -4.965 RESID 67 (T): HA 4.287 4.287 4.305 -0.018 RESID 67 (T): C 175.040 175.040 173.780 1.260 RESID 67 (T): CA 62.505 62.505 62.725 -0.220 RESID 67 (T): CB 69.187 69.187 69.505 -0.318 RESID 67 (T): H 8.002 8.002 7.961 0.041 RESID 68 (N): N 120.768 120.768 122.323 -1.555 RESID 68 (N): HA 4.979 4.979 4.689 0.290 RESID 68 (N): C 175.250 175.250 175.004 0.246 RESID 68 (N): CA 53.036 53.036 53.933 -0.897 RESID 68 (N): CB 38.678 38.678 38.650 0.028 RESID 68 (N): H 8.280 8.280 8.623 -0.343 RESID 69 (T): N 112.288 112.288 116.256 -3.968 RESID 69 (T): HA 4.480 4.480 4.283 0.197 RESID 69 (T): C 175.830 175.830 175.136 0.694 RESID 69 (T): CA 62.328 62.328 63.274 -0.946 RESID 69 (T): CB 69.927 69.927 69.681 0.246 RESID 69 (T): H 7.691 7.691 8.312 -0.621 RESID 70 (L): N 123.384 123.384 122.306 1.078 RESID 70 (L): HA 4.080 4.080 4.136 -0.056 RESID 70 (L): C 177.457 177.457 179.038 -1.581 RESID 70 (L): CA 58.608 58.608 59.328 -0.720 RESID 70 (L): CB 41.494 41.494 41.837 -0.343 RESID 70 (L): H 8.843 8.843 8.622 0.221 RESID 71 (E): N 116.878 116.878 117.982 -1.104 RESID 71 (E): HA 3.705 3.705 4.095 -0.390 RESID 71 (E): C 179.305 179.305 178.314 0.991 RESID 71 (E): CA 61.171 61.171 59.330 1.841 RESID 71 (E): CB 28.828 28.828 29.044 -0.216 RESID 71 (E): H 8.652 8.652 8.502 0.150 RESID 72 (V): N 121.419 121.419 119.489 1.930 RESID 72 (V): HA 3.685 3.685 3.863 -0.178 RESID 72 (V): C 177.680 177.680 178.148 -0.468 RESID 72 (V): CA 66.111 66.111 65.663 0.448 RESID 72 (V): CB 31.467 31.467 31.092 0.375 RESID 72 (V): H 7.559 7.559 7.900 -0.341 RESID 73 (H): N 118.272 118.272 120.930 -2.658 RESID 73 (H): HA 4.460 4.460 4.489 -0.029 RESID 73 (H): C 178.616 178.616 177.876 0.740 RESID 73 (H): CA 60.206 60.206 59.518 0.688 RESID 73 (H): CB 31.269 31.269 29.608 1.661 RESID 73 (H): H 7.420 7.420 8.630 -1.210 RESID 74 (I): N 118.940 118.940 119.423 -0.483 RESID 74 (I): HA 3.570 3.570 3.392 0.178 RESID 74 (I): C 177.819 177.819 177.697 0.122 RESID 74 (I): CA 61.943 61.943 65.319 -3.376 RESID 74 (I): CB 34.275 34.275 37.523 -3.248 RESID 74 (I): H 8.515 8.515 7.597 0.918 RESID 75 (H): N 120.484 120.484 118.984 1.500 RESID 75 (H): HA 4.270 4.270 4.348 -0.078 RESID 75 (H): C 177.445 177.445 177.965 -0.520 RESID 75 (H): CA 60.116 60.116 58.723 1.393 RESID 75 (H): CB 28.812 28.812 29.151 -0.339 RESID 75 (H): H 8.189 8.189 7.516 0.673 RESID 76 (N): N 119.098 119.098 119.158 -0.060 RESID 76 (N): HA 4.389 4.389 4.520 -0.131 RESID 76 (N): C 178.615 178.615 177.903 0.712 RESID 76 (N): CA 55.505 55.505 56.582 -1.077 RESID 76 (N): CB 37.309 37.309 38.633 -1.324 RESID 76 (N): H 8.456 8.456 8.231 0.225 RESID 77 (L): N 120.517 120.517 120.538 -0.021 RESID 77 (L): HA 3.951 3.951 3.951 0.000 RESID 77 (L): C 178.945 178.945 178.101 0.844 RESID 77 (L): CA 57.996 57.996 57.424 0.572 RESID 77 (L): CB 43.106 43.106 41.432 1.674 RESID 77 (L): H 8.579 8.579 8.255 0.324 RESID 78 (R): N 119.521 119.521 120.370 -0.849 RESID 78 (R): HA 3.660 3.660 3.801 -0.141 RESID 78 (R): C 178.766 178.766 178.582 0.184 RESID 78 (R): CA 59.435 59.435 60.135 -0.700 RESID 78 (R): CB 30.834 30.834 30.155 0.679 RESID 78 (R): H 8.687 8.687 8.527 0.160 RESID 79 (E): N 116.882 116.882 116.373 0.509 RESID 79 (E): HA 3.929 3.929 4.130 -0.201 RESID 79 (E): C 178.226 178.226 178.786 -0.560 RESID 79 (E): CA 58.666 58.666 58.709 -0.043 RESID 79 (E): CB 29.551 29.551 29.073 0.478 RESID 79 (E): H 7.717 7.717 7.841 -0.124 RESID 80 (K): N 116.574 116.574 118.468 -1.894 RESID 80 (K): HA 4.252 4.252 4.081 0.171 RESID 80 (K): C 178.413 178.413 178.931 -0.518 RESID 80 (K): CA 59.061 59.061 58.528 0.533 RESID 80 (K): CB 34.438 34.438 32.699 1.739 RESID 80 (K): H 7.419 7.419 7.666 -0.247 RESID 81 (I): N 108.393 108.393 111.821 -3.428 RESID 81 (I): HA 4.684 4.684 3.951 0.733 RESID 81 (I): C 174.986 174.986 176.360 -1.374 RESID 81 (I): CA 61.146 61.146 61.802 -0.656 RESID 81 (I): CB 39.212 39.212 38.072 1.140 RESID 81 (I): H 8.162 8.162 7.686 0.476 RESID 82 (G): N 113.636 113.636 109.375 4.261 RESID 82 (G): C 175.419 175.419 174.895 0.524 RESID 82 (G): CA 44.856 44.856 44.876 -0.020 RESID 82 (G): H 7.852 7.852 7.519 0.333 RESID 83 (K): N 125.732 125.732 124.054 1.678 RESID 83 (K): HA 3.730 3.730 3.916 -0.186 RESID 83 (K): C 178.177 178.177 178.047 0.130 RESID 83 (K): CA 59.922 59.922 58.727 1.195 RESID 83 (K): CB 32.366 32.366 32.235 0.131 RESID 83 (K): H 8.511 8.511 8.288 0.223 RESID 84 (S): N 110.852 110.852 114.620 -3.768 RESID 84 (S): HA 4.346 4.346 4.230 0.116 RESID 84 (S): C 175.008 175.008 175.892 -0.884 RESID 84 (S): CA 58.935 58.935 61.000 -2.065 RESID 84 (S): CB 63.140 63.140 62.978 0.162 RESID 84 (S): H 8.438 8.438 8.391 0.047 RESID 85 (R): N 118.561 118.561 118.028 0.533 RESID 85 (R): HA 4.230 4.230 4.451 -0.221 RESID 85 (R): C 176.208 176.208 175.174 1.034 RESID 85 (R): CA 57.156 57.156 54.903 2.253 RESID 85 (R): CB 30.388 30.388 30.090 0.298 RESID 85 (R): H 7.656 7.656 7.801 -0.145 RESID 86 (I): N 113.200 113.200 118.382 -5.182 RESID 86 (I): HA 4.895 4.895 4.353 0.542 RESID 86 (I): C 175.573 175.573 175.243 0.330 RESID 86 (I): CA 59.461 59.461 58.754 0.707 RESID 86 (I): CB 39.188 39.188 40.292 -1.104 RESID 86 (I): H 6.880 6.880 7.517 -0.637 RESID 87 (R): N 128.727 128.727 122.347 6.380 RESID 87 (R): HA 4.797 4.797 4.684 0.113 RESID 87 (R): C 176.501 176.501 174.774 1.727 RESID 87 (R): CA 53.664 53.664 55.017 -1.353 RESID 87 (R): CB 32.011 32.011 33.234 -1.223 RESID 87 (R): H 9.786 9.786 8.371 1.415 RESID 88 (T): N 122.821 122.821 116.961 5.860 RESID 88 (T): HA 4.138 4.138 3.956 0.182 RESID 88 (T): C 173.802 173.802 174.304 -0.502 RESID 88 (T): CA 63.514 63.514 60.995 2.519 RESID 88 (T): CB 68.908 68.908 69.438 -0.530 RESID 88 (T): H 9.421 9.421 8.433 0.988 RESID 89 (V): N 130.400 130.400 127.276 3.124 RESID 89 (V): HA 4.180 4.180 4.244 -0.064 RESID 89 (V): CA 61.378 61.378 61.368 0.010 RESID 89 (V): CB 30.886 30.886 31.559 -0.673 RESID 89 (V): H 8.400 8.400 7.848 0.552 RESID 91 (G): C 173.530 173.530 173.075 0.455 RESID 91 (G): CA 45.525 45.525 44.990 0.535 RESID 92 (F): N 119.601 119.601 120.607 -1.006 RESID 92 (F): HA 4.441 4.441 4.690 -0.249 RESID 92 (F): C 174.744 174.744 173.435 1.309 RESID 92 (F): CA 60.054 60.054 58.178 1.876 RESID 92 (F): CB 43.433 43.433 41.955 1.478 RESID 92 (F): H 8.332 8.332 7.873 0.459 RESID 93 (G): N 105.445 105.445 104.534 0.911 RESID 93 (G): C 171.776 171.776 171.842 -0.066 RESID 93 (G): CA 46.715 46.715 45.769 0.946 RESID 93 (G): H 8.377 8.377 7.425 0.952 RESID 94 (Y): N 122.471 122.471 118.077 4.394 RESID 94 (Y): HA 5.430 5.430 4.831 0.599 RESID 94 (Y): C 172.889 172.889 173.799 -0.910 RESID 94 (Y): CA 57.369 57.369 57.467 -0.098 RESID 94 (Y): CB 44.052 44.052 43.851 0.201 RESID 94 (Y): H 8.475 8.475 8.006 0.469 RESID 95 (M): N 118.643 118.643 119.562 -0.919 RESID 95 (M): HA 4.890 4.890 4.867 0.023 RESID 95 (M): C 173.438 173.438 173.641 -0.203 RESID 95 (M): CA 54.125 54.125 55.160 -1.036 RESID 95 (M): CB 39.364 39.364 36.947 2.417 RESID 95 (M): H 8.936 8.936 8.824 0.112 RESID 96 (L): N 130.194 130.194 124.521 5.673 RESID 96 (L): HA 5.080 5.080 4.562 0.518 RESID 96 (L): C 174.912 174.912 176.341 -1.429 RESID 96 (L): CA 53.482 53.482 53.733 -0.251 RESID 96 (L): CB 43.756 43.756 43.313 0.443 RESID 96 (L): H 9.848 9.848 8.717 1.131 RESID 97 (A): N 131.168 131.168 125.912 5.256 RESID 97 (A): HA 4.336 4.336 4.149 0.187 RESID 97 (A): C 176.560 176.560 177.393 -0.833 RESID 97 (A): CA 51.895 51.895 52.675 -0.780 RESID 97 (A): CB 20.011 20.011 18.835 1.176 RESID 97 (A): H 8.681 8.681 8.657 0.024 RESID 98 (N): N 118.268 118.268 124.668 -6.400 RESID 98 (N): HA 4.680 4.680 4.479 0.201 RESID 98 (N): C 174.939 174.939 174.761 0.178 RESID 98 (N): CA 52.429 52.429 52.454 -0.025 RESID 98 (N): CB 38.912 38.912 37.477 1.435 RESID 98 (N): H 8.654 8.654 8.537 0.117 RESID 99 (N): N 117.488 117.488 116.120 1.368 RESID 99 (N): HA 4.800 4.800 4.389 0.411 RESID 99 (N): C 174.744 174.744 175.202 -0.458 RESID 99 (N): CA 53.048 53.048 54.178 -1.130 RESID 99 (N): CB 39.039 39.039 37.207 1.832 RESID 99 (N): H 8.131 8.131 8.933 -0.802 RESID 100 (I): N 118.881 118.881 113.476 5.405 RESID 100 (I): HA 4.240 4.240 3.917 0.323 RESID 100 (I): C 175.769 175.769 177.233 -1.464 RESID 100 (I): CA 61.004 61.004 62.440 -1.436 RESID 100 (I): CB 38.679 38.679 37.988 0.691 RESID 100 (I): H 8.139 8.139 7.953 0.186 RESID 101 (D): N 123.516 123.516 119.574 3.942 RESID 101 (D): HA 4.720 4.720 4.439 0.281 RESID 101 (D): C 176.210 176.210 177.775 -1.565 RESID 101 (D): CA 54.513 54.513 57.096 -2.583 RESID 101 (D): CB 41.221 41.221 40.465 0.756 RESID 101 (D): H 8.426 8.426 8.522 -0.096 RESID 102 (T): N 113.358 113.358 113.793 -0.435 RESID 102 (T): HA 4.360 4.360 4.266 0.094 RESID 102 (T): C 173.733 173.733 174.020 -0.287 RESID 102 (T): CA 61.477 61.477 61.421 0.056 RESID 102 (T): CB 69.788 69.788 67.506 2.282 RESID 102 (T): H 8.045 8.045 7.761 0.284 N HA C CA CB H RESID 3 (G): 1.751 ----- 0.653 -0.053 ----- 0.063 RESID 4 (D): 1.964 -0.045 2.346 0.471 -1.604 0.387 RESID 5 (N): -1.030 -0.125 1.056 0.412 -1.790 0.256 RESID 6 (E): 1.281 0.640 1.971 -0.637 0.745 -0.087 RESID 7 (I): 7.503 -0.215 0.372 0.118 -0.247 0.534 RESID 8 (S): 3.478 0.212 0.650 -0.710 -1.003 0.460 RESID 9 (V): 3.504 -0.109 0.386 -0.110 0.751 0.072 RESID 10 (G): 0.284 ----- 0.527 0.666 ----- 0.755 RESID 11 (N): 2.543 -0.146 -0.109 0.268 -1.250 0.049 RESID 12 (L): 2.126 0.378 -0.405 -0.029 1.202 0.839 RESID 13 (R): 2.584 0.459 -1.199 0.104 0.965 0.787 RESID 14 (L): 4.401 -0.008 0.263 0.011 -1.028 0.148 RESID 15 (N): 2.042 0.102 -0.260 -0.596 0.159 0.558 RESID 16 (V): -1.011 0.185 1.266 -1.409 0.049 0.527 RESID 17 (T): 3.671 0.253 0.442 1.147 -0.451 0.584 RESID 18 (R): -0.964 -0.222 -1.030 -0.468 0.208 -0.169 RESID 19 (R): -0.878 0.625 0.521 -0.130 -0.832 -0.268 RESID 20 (L): 1.438 -0.076 0.223 -0.483 1.001 -0.185 RESID 21 (V): 2.850 0.211 -0.849 -1.353 -0.350 0.238 RESID 22 (W): 1.185 -0.040 -0.184 1.020 -0.126 0.317 RESID 23 (L): 2.798 0.327 0.606 -1.274 -1.078 -0.314 RESID 24 (G): 1.858 ----- -0.129 1.494 ----- 0.613 RESID 25 (E): 11.054 0.424 0.584 -1.519 1.280 0.220 RESID 26 (T): 6.084 -0.324 -0.486 1.420 -0.274 0.523 RESID 27 (A): 3.139 0.096 0.726 0.346 -0.874 0.352 RESID 28 (L): -1.623 -0.051 -0.107 -1.012 -0.843 1.013 RESID 29 (D): -1.035 -0.103 -0.640 -0.404 -0.545 0.215 RESID 30 (L): 2.130 0.004 1.298 -0.717 -0.730 0.040 RESID 31 (T): 3.859 0.268 -1.138 0.586 -0.867 0.515 RESID 32 (P): ----- 0.188 -0.027 0.619 0.120 ----- RESID 33 (K): 0.189 -0.105 -0.754 -0.266 0.528 -0.278 RESID 34 (E): -0.388 -0.364 -0.054 0.676 1.513 -0.513 RESID 35 (Y): -1.139 -0.453 0.550 0.985 -0.160 1.384 RESID 36 (A): 1.344 -0.372 0.936 0.383 -0.254 0.427 RESID 37 (L): -2.542 -0.074 -1.447 -0.716 1.614 0.123 RESID 38 (L): -1.779 0.035 0.237 -0.751 -0.168 -0.174 RESID 39 (S): -0.273 -0.259 -0.886 0.672 5.794 0.527 RESID 40 (R): 0.437 -0.138 0.656 -0.102 -1.155 -0.164 RESID 41 (L): -4.512 0.050 1.269 -0.671 0.179 0.554 RESID 42 (M): 0.534 -0.174 -0.032 1.113 0.777 1.180 RESID 43 (M): -1.077 -0.041 -0.112 0.010 -0.537 0.815 RESID 44 (K): -0.461 0.102 0.538 -1.933 -1.381 -0.427 RESID 45 (A): -1.337 -0.083 1.759 1.448 1.393 -0.865 RESID 46 (G): -2.182 ----- -0.409 0.209 ----- 0.648 RESID 47 (S): 0.396 0.051 -1.494 0.012 -0.117 1.018 RESID 48 (P): ----- -0.264 -0.247 -0.191 0.755 ----- RESID 49 (V): 0.115 0.232 -0.406 1.144 -0.231 0.490 RESID 50 (H): 0.571 -0.662 1.085 1.132 0.892 0.049 RESID 51 (R): 1.474 -0.143 -0.934 1.481 -0.157 0.550 RESID 52 (E): 0.620 -0.061 1.144 0.869 -0.232 4.061 RESID 53 (I): 0.149 0.111 0.085 -1.427 -0.309 -0.631 RESID 54 (L): -1.804 0.340 -0.959 -0.747 0.317 -0.204 RESID 55 (Y): -1.513 0.290 0.419 -0.588 0.711 1.300 RESID 56 (N): 1.388 -0.046 1.339 1.243 0.401 -0.007 RESID 57 (D): -1.825 0.166 0.414 0.498 -0.063 -0.010 RESID 58 (I): -8.099 0.225 -0.343 -1.124 -0.451 -0.469 RESID 59 (Y): 8.952 -0.566 1.634 2.273 -1.557 0.143 RESID 60 (S): -1.498 -0.378 -0.090 0.292 1.094 -0.988 RESID 61 (W): -0.875 -0.093 0.830 -0.559 -1.240 -0.138 RESID 62 (D): 0.355 -0.099 -0.402 -1.373 -0.145 -0.460 RESID 63 (N): -3.773 -0.228 -0.602 -0.813 -0.788 -0.320 RESID 64 (E): 2.557 -0.086 0.432 -0.212 -0.293 -0.538 RESID 65 (P): ----- -0.193 0.852 1.076 0.813 ----- RESID 66 (A): -4.485 0.096 0.824 -0.608 -0.071 0.560 RESID 67 (T): -4.965 -0.018 1.260 -0.220 -0.318 0.041 RESID 68 (N): -1.555 0.290 0.246 -0.897 0.028 -0.343 RESID 69 (T): -3.968 0.197 0.694 -0.946 0.246 -0.621 RESID 70 (L): 1.078 -0.056 -1.581 -0.720 -0.343 0.221 RESID 71 (E): -1.104 -0.390 0.991 1.841 -0.216 0.150 RESID 72 (V): 1.930 -0.178 -0.468 0.448 0.375 -0.341 RESID 73 (H): -2.658 -0.029 0.740 0.688 1.661 -1.210 RESID 74 (I): -0.483 0.178 0.122 -3.376 -3.248 0.918 RESID 75 (H): 1.500 -0.078 -0.520 1.393 -0.339 0.673 RESID 76 (N): -0.060 -0.131 0.712 -1.077 -1.324 0.225 RESID 77 (L): -0.021 0.000 0.844 0.572 1.674 0.324 RESID 78 (R): -0.849 -0.141 0.184 -0.700 0.679 0.160 RESID 79 (E): 0.509 -0.201 -0.560 -0.043 0.478 -0.124 RESID 80 (K): -1.894 0.171 -0.518 0.533 1.739 -0.247 RESID 81 (I): -3.428 0.733 -1.374 -0.656 1.140 0.476 RESID 82 (G): 4.261 ----- 0.524 -0.020 ----- 0.333 RESID 83 (K): 1.678 -0.186 0.130 1.195 0.131 0.223 RESID 84 (S): -3.768 0.116 -0.884 -2.065 0.162 0.047 RESID 85 (R): 0.533 -0.221 1.034 2.253 0.298 -0.145 RESID 86 (I): -5.182 0.542 0.330 0.707 -1.104 -0.637 RESID 87 (R): 6.380 0.113 1.727 -1.353 -1.223 1.415 RESID 88 (T): 5.860 0.182 -0.502 2.519 -0.530 0.988 RESID 89 (V): 3.124 -0.064 ----- 0.010 -0.673 0.552 RESID 91 (G): ----- ----- 0.455 0.535 ----- ----- RESID 92 (F): -1.006 -0.249 1.309 1.876 1.478 0.459 RESID 93 (G): 0.911 ----- -0.066 0.946 ----- 0.952 RESID 94 (Y): 4.394 0.599 -0.910 -0.098 0.201 0.469 RESID 95 (M): -0.919 0.023 -0.203 -1.036 2.417 0.112 RESID 96 (L): 5.673 0.518 -1.429 -0.251 0.443 1.131 RESID 97 (A): 5.256 0.187 -0.833 -0.780 1.176 0.024 RESID 98 (N): -6.400 0.201 0.178 -0.025 1.435 0.117 RESID 99 (N): 1.368 0.411 -0.458 -1.130 1.832 -0.802 RESID 100 (I): 5.405 0.323 -1.464 -1.436 0.691 0.186 RESID 101 (D): 3.942 0.281 -1.565 -2.583 0.756 -0.096 RESID 102 (T): -0.435 0.094 -0.287 0.056 2.282 0.284 DATA CS_STAT_INFO N RMS: 3.227 ppm Count: 96 Average Difference: -0.637 +/- 3.180 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 107 Average Difference: -0.057 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 99 Average Difference: -0.111 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 100 Average Difference: 0.025 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 93 Average Difference: -0.153 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 96 Average Difference: -0.238 +/- 0.656 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 118.296 3.694 RESID 2 (Q): HA 4.337 4.337 4.097 0.240 RESID 2 (Q): C 176.320 176.320 175.288 1.032 RESID 2 (Q): CA 56.295 56.295 56.620 -0.325 RESID 2 (Q): CB 29.270 29.270 27.843 1.427 RESID 2 (Q): H 8.705 8.705 8.798 -0.093 RESID 3 (G): N 110.481 110.481 106.448 4.033 RESID 3 (G): C 174.116 174.116 173.645 0.471 RESID 3 (G): CA 45.115 45.115 44.734 0.381 RESID 3 (G): H 8.540 8.540 8.092 0.448 RESID 4 (D): N 120.750 120.750 119.386 1.364 RESID 4 (D): HA 4.641 4.641 4.584 0.057 RESID 4 (D): C 175.974 175.974 175.111 0.863 RESID 4 (D): CA 54.456 54.456 53.868 0.588 RESID 4 (D): CB 41.190 41.190 41.137 0.053 RESID 4 (D): H 8.251 8.251 8.128 0.123 RESID 5 (N): N 118.421 118.421 115.650 2.771 RESID 5 (N): HA 4.761 4.761 4.828 -0.067 RESID 5 (N): C 174.017 174.017 173.039 0.978 RESID 5 (N): CA 53.354 53.354 52.614 0.740 RESID 5 (N): CB 38.936 38.936 40.635 -1.699 RESID 5 (N): H 8.513 8.513 8.498 0.015 RESID 6 (E): N 120.905 120.905 119.160 1.745 RESID 6 (E): HA 5.472 5.472 4.751 0.721 RESID 6 (E): C 175.808 175.808 174.150 1.658 RESID 6 (E): CA 55.095 55.095 55.681 -0.586 RESID 6 (E): CB 33.013 33.013 33.049 -0.036 RESID 6 (E): H 8.116 8.116 8.182 -0.066 RESID 7 (I): N 122.567 122.567 114.664 7.903 RESID 7 (I): HA 4.534 4.534 4.729 -0.195 RESID 7 (I): C 174.653 174.653 173.980 0.673 RESID 7 (I): CA 60.113 60.113 59.262 0.851 RESID 7 (I): CB 41.342 41.342 41.940 -0.598 RESID 7 (I): H 8.966 8.966 8.585 0.381 RESID 8 (S): N 120.446 120.446 117.689 2.757 RESID 8 (S): HA 5.536 5.536 5.435 0.101 RESID 8 (S): C 174.082 174.082 174.153 -0.071 RESID 8 (S): CA 57.050 57.050 56.827 0.223 RESID 8 (S): CB 65.470 65.470 65.481 -0.011 RESID 8 (S): H 8.773 8.773 8.343 0.430 RESID 9 (V): N 124.896 124.896 125.878 -0.982 RESID 9 (V): HA 4.190 4.190 4.264 -0.074 RESID 9 (V): C 176.141 176.141 176.010 0.131 RESID 9 (V): CA 61.298 61.298 61.031 0.267 RESID 9 (V): CB 33.763 33.763 31.294 2.469 RESID 9 (V): H 8.874 8.874 8.902 -0.028 RESID 10 (G): N 117.992 117.992 117.943 0.049 RESID 10 (G): C 174.785 174.785 174.612 0.173 RESID 10 (G): CA 47.330 47.330 46.522 0.808 RESID 10 (G): H 9.114 9.114 8.358 0.756 RESID 11 (N): N 124.908 124.908 122.701 2.207 RESID 11 (N): HA 4.688 4.688 4.936 -0.248 RESID 11 (N): C 174.765 174.765 174.176 0.589 RESID 11 (N): CA 52.878 52.878 52.488 0.390 RESID 11 (N): CB 37.277 37.277 39.287 -2.010 RESID 11 (N): H 8.609 8.609 8.595 0.014 RESID 12 (L): N 123.550 123.550 122.614 0.936 RESID 12 (L): HA 5.415 5.415 5.119 0.296 RESID 12 (L): C 175.653 175.653 175.900 -0.247 RESID 12 (L): CA 53.937 53.937 54.289 -0.352 RESID 12 (L): CB 44.438 44.438 43.136 1.302 RESID 12 (L): H 8.256 8.256 7.535 0.721 RESID 13 (R): N 124.719 124.719 123.980 0.739 RESID 13 (R): HA 5.227 5.227 4.755 0.472 RESID 13 (R): C 173.394 173.394 174.823 -1.429 RESID 13 (R): CA 55.017 55.017 55.252 -0.235 RESID 13 (R): CB 34.507 34.507 31.942 2.565 RESID 13 (R): H 9.169 9.169 8.372 0.797 RESID 14 (L): N 127.743 127.743 126.083 1.660 RESID 14 (L): HA 5.316 5.316 4.754 0.562 RESID 14 (L): C 174.807 174.807 174.808 -0.001 RESID 14 (L): CA 53.816 53.816 53.841 -0.025 RESID 14 (L): CB 45.806 45.806 45.285 0.521 RESID 14 (L): H 9.394 9.394 9.077 0.317 RESID 15 (N): N 125.577 125.577 124.202 1.375 RESID 15 (N): HA 5.407 5.407 5.249 0.158 RESID 15 (N): C 175.621 175.621 175.926 -0.305 RESID 15 (N): CA 52.044 52.044 52.637 -0.593 RESID 15 (N): CB 40.067 40.067 39.853 0.214 RESID 15 (N): H 9.520 9.520 8.579 0.941 RESID 16 (V): N 123.478 123.478 125.986 -2.508 RESID 16 (V): HA 4.080 4.080 4.060 0.020 RESID 16 (V): C 177.902 177.902 177.283 0.619 RESID 16 (V): CA 64.414 64.414 65.304 -0.890 RESID 16 (V): CB 32.204 32.204 32.120 0.084 RESID 16 (V): H 8.759 8.759 8.339 0.420 RESID 17 (T): N 117.004 117.004 115.245 1.759 RESID 17 (T): HA 4.340 4.340 3.994 0.346 RESID 17 (T): C 176.177 176.177 175.774 0.403 RESID 17 (T): CA 65.922 65.922 65.713 0.209 RESID 17 (T): CB 68.899 68.899 69.128 -0.229 RESID 17 (T): H 8.045 8.045 7.705 0.340 RESID 18 (R): N 117.565 117.565 118.104 -0.539 RESID 18 (R): HA 4.198 4.198 4.359 -0.161 RESID 18 (R): C 174.802 174.802 175.508 -0.706 RESID 18 (R): CA 55.605 55.605 55.762 -0.157 RESID 18 (R): CB 31.225 31.225 30.435 0.790 RESID 18 (R): H 8.035 8.035 8.391 -0.356 RESID 19 (R): N 117.471 117.471 116.963 0.508 RESID 19 (R): HA 3.914 3.914 3.410 0.504 RESID 19 (R): C 174.359 174.359 174.467 -0.108 RESID 19 (R): CA 56.487 56.487 56.383 0.104 RESID 19 (R): CB 26.248 26.248 27.142 -0.894 RESID 19 (R): H 7.877 7.877 7.923 -0.046 RESID 20 (L): N 118.701 118.701 119.095 -0.394 RESID 20 (L): HA 4.530 4.530 4.588 -0.058 RESID 20 (L): C 174.619 174.619 173.709 0.910 RESID 20 (L): CA 52.854 52.854 53.905 -1.051 RESID 20 (L): CB 47.247 47.247 46.664 0.583 RESID 20 (L): H 7.565 7.565 7.979 -0.414 RESID 21 (V): N 120.636 120.636 120.000 0.636 RESID 21 (V): HA 5.197 5.197 5.108 0.089 RESID 21 (V): C 174.036 174.036 174.578 -0.542 RESID 21 (V): CA 59.871 59.871 60.455 -0.584 RESID 21 (V): CB 34.448 34.448 35.623 -1.175 RESID 21 (V): H 8.466 8.466 8.166 0.300 RESID 22 (W): N 126.709 126.709 124.325 2.384 RESID 22 (W): HA 5.130 5.130 5.388 -0.258 RESID 22 (W): C 174.877 174.877 174.431 0.446 RESID 22 (W): CA 57.067 57.067 56.088 0.979 RESID 22 (W): CB 33.137 33.137 33.600 -0.463 RESID 22 (W): H 9.596 9.596 8.708 0.888 RESID 23 (L): N 123.443 123.443 124.240 -0.797 RESID 23 (L): HA 5.034 5.034 4.722 0.312 RESID 23 (L): C 177.552 177.552 175.577 1.975 RESID 23 (L): CA 53.427 53.427 53.449 -0.022 RESID 23 (L): CB 43.922 43.922 43.299 0.623 RESID 23 (L): H 8.834 8.834 9.175 -0.341 RESID 24 (G): N 117.546 117.546 115.838 1.708 RESID 24 (G): C 174.915 174.915 174.636 0.279 RESID 24 (G): CA 47.220 47.220 45.844 1.376 RESID 24 (G): H 9.401 9.401 8.460 0.941 RESID 25 (E): N 124.565 124.565 115.293 9.272 RESID 25 (E): HA 4.328 4.328 3.986 0.342 RESID 25 (E): C 176.350 176.350 175.370 0.980 RESID 25 (E): CA 56.400 56.400 58.104 -1.704 RESID 25 (E): CB 29.811 29.811 29.453 0.358 RESID 25 (E): H 9.051 9.051 8.675 0.376 RESID 26 (T): N 117.538 117.538 111.639 5.899 RESID 26 (T): HA 4.305 4.305 4.550 -0.245 RESID 26 (T): C 173.226 173.226 174.095 -0.869 RESID 26 (T): CA 62.118 62.118 61.426 0.692 RESID 26 (T): CB 70.399 70.399 70.381 0.018 RESID 26 (T): H 8.140 8.140 7.468 0.672 RESID 27 (A): N 131.183 131.183 127.986 3.197 RESID 27 (A): HA 4.090 4.090 3.782 0.308 RESID 27 (A): C 177.483 177.483 176.852 0.631 RESID 27 (A): CA 52.434 52.434 52.214 0.220 RESID 27 (A): CB 17.915 17.915 18.620 -0.706 RESID 27 (A): H 8.937 8.937 8.664 0.273 RESID 28 (L): N 124.160 124.160 125.613 -1.453 RESID 28 (L): HA 4.336 4.336 4.315 0.021 RESID 28 (L): C 176.114 176.114 176.121 -0.007 RESID 28 (L): CA 53.606 53.606 54.934 -1.327 RESID 28 (L): CB 43.322 43.322 43.278 0.044 RESID 28 (L): H 8.663 8.663 8.088 0.575 RESID 29 (D): N 124.715 124.715 127.609 -2.894 RESID 29 (D): HA 4.710 4.710 4.768 -0.058 RESID 29 (D): C 174.721 174.721 175.290 -0.569 RESID 29 (D): CA 53.324 53.324 53.649 -0.325 RESID 29 (D): CB 40.336 40.336 40.203 0.133 RESID 29 (D): H 8.690 8.690 8.528 0.162 RESID 30 (L): N 123.472 123.472 121.197 2.275 RESID 30 (L): HA 4.831 4.831 4.833 -0.002 RESID 30 (L): C 177.944 177.944 176.665 1.279 RESID 30 (L): CA 52.937 52.937 53.419 -0.482 RESID 30 (L): CB 43.980 43.980 44.008 -0.028 RESID 30 (L): H 7.969 7.969 7.693 0.276 RESID 31 (T): N 115.969 115.969 113.731 2.238 RESID 31 (T): HA 4.700 4.700 4.391 0.309 RESID 31 (T): C 173.645 173.645 175.167 -1.522 RESID 31 (T): CA 60.704 60.704 60.671 0.033 RESID 31 (T): CB 67.869 67.869 68.605 -0.736 RESID 31 (T): H 8.864 8.864 8.326 0.538 RESID 32 (P): HA 4.280 4.280 4.232 0.048 RESID 32 (P): C 178.657 178.657 178.762 -0.105 RESID 32 (P): CA 66.504 66.504 65.680 0.824 RESID 32 (P): CB 31.979 31.979 31.864 0.115 RESID 33 (K): N 116.417 116.417 117.411 -0.994 RESID 33 (K): HA 3.924 3.924 4.012 -0.088 RESID 33 (K): C 178.084 178.084 178.748 -0.664 RESID 33 (K): CA 59.665 59.665 59.911 -0.246 RESID 33 (K): CB 32.572 32.572 31.997 0.575 RESID 33 (K): H 8.044 8.044 8.422 -0.378 RESID 34 (E): N 118.272 118.272 119.121 -0.849 RESID 34 (E): HA 3.620 3.620 3.929 -0.309 RESID 34 (E): C 178.512 178.512 178.546 -0.034 RESID 34 (E): CA 59.544 59.544 59.396 0.148 RESID 34 (E): CB 30.521 30.521 29.460 1.060 RESID 34 (E): H 7.376 7.376 7.849 -0.473 RESID 35 (Y): N 118.351 118.351 119.180 -0.829 RESID 35 (Y): HA 3.697 3.697 4.122 -0.425 RESID 35 (Y): C 177.597 177.597 176.834 0.763 RESID 35 (Y): CA 62.301 62.301 60.871 1.430 RESID 35 (Y): CB 37.934 37.934 38.080 -0.146 RESID 35 (Y): H 8.950 8.950 7.465 1.485 RESID 36 (A): N 123.913 123.913 122.097 1.816 RESID 36 (A): HA 3.743 3.743 4.080 -0.337 RESID 36 (A): C 180.061 180.061 179.447 0.614 RESID 36 (A): CA 55.413 55.413 55.099 0.314 RESID 36 (A): CB 18.062 18.062 18.040 0.022 RESID 36 (A): H 8.147 8.147 7.934 0.213 RESID 37 (L): N 116.924 116.924 119.813 -2.889 RESID 37 (L): HA 3.910 3.910 4.210 -0.300 RESID 37 (L): C 177.760 177.760 179.092 -1.332 RESID 37 (L): CA 57.336 57.336 57.875 -0.539 RESID 37 (L): CB 43.043 43.043 41.280 1.763 RESID 37 (L): H 7.651 7.651 7.498 0.153 RESID 38 (L): N 118.232 118.232 120.344 -2.112 RESID 38 (L): HA 3.870 3.870 3.745 0.125 RESID 38 (L): C 178.524 178.524 178.040 0.484 RESID 38 (L): CA 57.397 57.397 58.471 -1.074 RESID 38 (L): CB 41.129 41.129 41.369 -0.240 RESID 38 (L): H 8.550 8.550 8.446 0.104 RESID 39 (S): N 113.045 113.045 114.037 -0.992 RESID 39 (S): HA 3.700 3.700 4.073 -0.373 RESID 39 (S): C 175.854 175.854 176.786 -0.932 RESID 39 (S): CA 62.126 62.126 61.941 0.185 RESID 39 (S): CB 68.227 68.227 62.906 5.321 RESID 39 (S): H 8.540 8.540 7.907 0.633 RESID 40 (R): N 121.521 121.521 120.705 0.816 RESID 40 (R): HA 4.010 4.010 4.150 -0.140 RESID 40 (R): C 178.731 178.731 178.796 -0.065 RESID 40 (R): CA 58.311 58.311 58.383 -0.071 RESID 40 (R): CB 28.525 28.525 30.036 -1.511 RESID 40 (R): H 7.112 7.112 7.849 -0.737 RESID 41 (L): N 115.939 115.939 119.979 -4.040 RESID 41 (L): HA 3.992 3.992 3.957 0.035 RESID 41 (L): C 180.049 180.049 179.535 0.514 RESID 41 (L): CA 57.836 57.836 58.346 -0.510 RESID 41 (L): CB 42.016 42.016 41.714 0.302 RESID 41 (L): H 7.960 7.960 8.368 -0.408 RESID 42 (M): N 116.335 116.335 117.912 -1.577 RESID 42 (M): HA 3.877 3.877 4.153 -0.276 RESID 42 (M): C 178.748 178.748 178.228 0.520 RESID 42 (M): CA 59.530 59.530 57.914 1.616 RESID 42 (M): CB 33.449 33.449 31.816 1.633 RESID 42 (M): H 8.825 8.825 8.533 0.292 RESID 43 (M): N 119.000 119.000 120.413 -1.413 RESID 43 (M): HA 4.137 4.137 4.284 -0.147 RESID 43 (M): C 176.813 176.813 176.774 0.039 RESID 43 (M): CA 58.405 58.405 57.407 0.998 RESID 43 (M): CB 32.382 32.382 32.734 -0.352 RESID 43 (M): H 8.250 8.250 7.705 0.545 RESID 44 (K): N 117.715 117.715 117.491 0.224 RESID 44 (K): HA 4.631 4.631 4.522 0.109 RESID 44 (K): C 175.226 175.226 175.003 0.223 RESID 44 (K): CA 52.826 52.826 54.742 -1.916 RESID 44 (K): CB 31.471 31.471 32.707 -1.236 RESID 44 (K): H 7.088 7.088 7.448 -0.360 RESID 45 (A): N 122.613 122.613 122.083 0.530 RESID 45 (A): HA 4.319 4.319 4.244 0.075 RESID 45 (A): C 178.994 178.994 178.476 0.518 RESID 45 (A): CA 54.674 54.674 53.793 0.881 RESID 45 (A): CB 19.397 19.397 18.736 0.661 RESID 45 (A): H 6.952 6.952 7.759 -0.807 RESID 46 (G): N 109.561 109.561 110.916 -1.355 RESID 46 (G): C 173.547 173.547 174.503 -0.956 RESID 46 (G): CA 45.466 45.466 45.121 0.345 RESID 46 (G): H 8.944 8.944 8.643 0.301 RESID 47 (S): N 116.886 116.886 118.133 -1.247 RESID 47 (S): HA 5.130 5.130 4.901 0.229 RESID 47 (S): C 170.481 170.481 172.406 -1.925 RESID 47 (S): CA 55.988 55.988 54.945 1.043 RESID 47 (S): CB 65.098 65.098 64.905 0.193 RESID 47 (S): H 8.759 8.759 7.805 0.954 RESID 48 (P): HA 4.418 4.418 4.511 -0.093 RESID 48 (P): C 175.854 175.854 176.280 -0.426 RESID 48 (P): CA 62.446 62.446 63.015 -0.569 RESID 48 (P): CB 32.909 32.909 31.812 1.097 RESID 49 (V): N 124.173 124.173 124.059 0.114 RESID 49 (V): HA 4.411 4.411 4.234 0.177 RESID 49 (V): C 175.186 175.186 175.748 -0.562 RESID 49 (V): CA 61.459 61.459 60.750 0.709 RESID 49 (V): CB 33.496 33.496 33.850 -0.354 RESID 49 (V): H 9.235 9.235 8.638 0.597 RESID 50 (H): N 128.035 128.035 126.435 1.600 RESID 50 (H): HA 3.570 3.570 3.897 -0.327 RESID 50 (H): C 177.130 177.130 176.016 1.114 RESID 50 (H): CA 58.453 58.453 56.110 2.343 RESID 50 (H): CB 31.542 31.542 30.127 1.415 RESID 50 (H): H 8.791 8.791 8.780 0.011 RESID 51 (R): N 125.631 125.631 128.261 -2.630 RESID 51 (R): HA 3.880 3.880 3.955 -0.075 RESID 51 (R): C 176.786 176.786 177.270 -0.484 RESID 51 (R): CA 60.079 60.079 59.334 0.745 RESID 51 (R): CB 30.150 30.150 30.346 -0.196 RESID 51 (R): H 8.544 8.544 8.328 0.216 RESID 52 (E): N 120.964 120.964 119.519 1.445 RESID 52 (E): HA 4.080 4.080 3.940 0.140 RESID 52 (E): C 179.334 179.334 178.615 0.719 RESID 52 (E): CA 59.769 59.769 59.022 0.747 RESID 52 (E): CB 29.228 29.228 28.644 0.584 RESID 52 (E): H 10.831 10.831 7.285 3.546 RESID 53 (I): N 119.337 119.337 119.221 0.116 RESID 53 (I): HA 3.871 3.871 3.622 0.249 RESID 53 (I): C 178.080 178.080 177.763 0.317 RESID 53 (I): CA 63.110 63.110 64.804 -1.694 RESID 53 (I): CB 37.496 37.496 37.772 -0.276 RESID 53 (I): H 7.239 7.239 7.536 -0.297 RESID 54 (L): N 118.502 118.502 118.397 0.105 RESID 54 (L): HA 4.160 4.160 4.203 -0.043 RESID 54 (L): C 178.676 178.676 179.007 -0.331 RESID 54 (L): CA 57.074 57.074 57.217 -0.143 RESID 54 (L): CB 41.323 41.323 41.445 -0.122 RESID 54 (L): H 7.198 7.198 7.329 -0.131 RESID 55 (Y): N 117.114 117.114 119.633 -2.519 RESID 55 (Y): HA 4.135 4.135 4.183 -0.048 RESID 55 (Y): C 177.987 177.987 177.445 0.542 RESID 55 (Y): CA 61.137 61.137 61.036 0.101 RESID 55 (Y): CB 38.107 38.107 38.662 -0.555 RESID 55 (Y): H 8.872 8.872 7.741 1.131 RESID 56 (N): N 116.720 116.720 115.686 1.034 RESID 56 (N): HA 4.485 4.485 4.519 -0.034 RESID 56 (N): C 177.439 177.439 175.026 2.413 RESID 56 (N): CA 56.013 56.013 56.003 0.010 RESID 56 (N): CB 38.290 38.290 38.261 0.029 RESID 56 (N): H 7.796 7.796 7.773 0.023 RESID 57 (D): N 118.532 118.532 118.956 -0.424 RESID 57 (D): HA 4.540 4.540 4.363 0.177 RESID 57 (D): C 177.886 177.886 177.931 -0.045 RESID 57 (D): CA 57.086 57.086 56.858 0.228 RESID 57 (D): CB 40.880 40.880 40.825 0.055 RESID 57 (D): H 7.842 7.842 7.388 0.454 RESID 58 (I): N 109.975 109.975 117.409 -7.434 RESID 58 (I): HA 4.300 4.300 3.594 0.706 RESID 58 (I): C 175.916 175.916 175.504 0.412 RESID 58 (I): CA 61.340 61.340 62.501 -1.161 RESID 58 (I): CB 38.830 38.830 37.894 0.936 RESID 58 (I): H 7.277 7.277 7.295 -0.018 RESID 59 (Y): N 122.761 122.761 116.599 6.162 RESID 59 (Y): HA 4.296 4.296 4.148 0.148 RESID 59 (Y): C 176.037 176.037 174.512 1.525 RESID 59 (Y): CA 59.170 59.170 56.211 2.959 RESID 59 (Y): CB 38.277 38.277 37.735 0.542 RESID 59 (Y): H 7.788 7.788 7.123 0.665 RESID 60 (S): N 117.350 117.350 119.021 -1.671 RESID 60 (S): HA 4.292 4.292 4.296 -0.004 RESID 60 (S): C 174.206 174.206 175.463 -1.257 RESID 60 (S): CA 57.976 57.976 59.756 -1.780 RESID 60 (S): CB 63.884 63.884 63.564 0.320 RESID 60 (S): H 7.721 7.721 7.787 -0.066 RESID 61 (W): N 122.170 122.170 119.042 3.128 RESID 61 (W): HA 4.477 4.477 4.896 -0.419 RESID 61 (W): C 175.798 175.798 174.792 1.006 RESID 61 (W): CA 57.863 57.863 56.135 1.728 RESID 61 (W): CB 28.826 28.826 27.991 0.835 RESID 61 (W): H 7.990 7.990 7.530 0.460 RESID 62 (D): N 119.118 119.118 120.391 -1.273 RESID 62 (D): HA 4.440 4.440 4.681 -0.240 RESID 62 (D): C 175.559 175.559 174.958 0.601 RESID 62 (D): CA 53.811 53.811 55.164 -1.353 RESID 62 (D): CB 40.716 40.716 43.541 -2.825 RESID 62 (D): H 7.900 7.900 7.466 0.434 RESID 63 (N): N 117.586 117.586 118.585 -0.999 RESID 63 (N): HA 4.546 4.546 4.399 0.147 RESID 63 (N): C 174.737 174.737 173.908 0.829 RESID 63 (N): CA 53.158 53.158 54.218 -1.060 RESID 63 (N): CB 38.743 38.743 38.178 0.565 RESID 63 (N): H 8.080 8.080 8.077 0.003 RESID 64 (E): N 121.831 121.831 122.154 -0.323 RESID 64 (E): HA 4.580 4.580 4.679 -0.099 RESID 64 (E): C 174.706 174.706 175.015 -0.309 RESID 64 (E): CA 54.760 54.760 54.907 -0.147 RESID 64 (E): CB 29.829 29.829 30.244 -0.415 RESID 64 (E): H 8.224 8.224 8.544 -0.321 RESID 65 (P): HA 4.394 4.394 4.158 0.236 RESID 65 (P): C 177.312 177.312 176.280 1.032 RESID 65 (P): CA 63.824 63.824 62.908 0.916 RESID 65 (P): CB 31.871 31.871 31.781 0.090 RESID 66 (A): N 122.755 122.755 121.235 1.520 RESID 66 (A): HA 4.350 4.350 4.151 0.199 RESID 66 (A): C 178.352 178.352 178.493 -0.141 RESID 66 (A): CA 52.848 52.848 53.210 -0.362 RESID 66 (A): CB 19.086 19.086 18.812 0.274 RESID 66 (A): H 8.465 8.465 8.273 0.192 RESID 67 (T): N 111.079 111.079 112.660 -1.581 RESID 67 (T): HA 4.287 4.287 4.061 0.226 RESID 67 (T): C 175.040 175.040 174.356 0.684 RESID 67 (T): CA 62.505 62.505 62.552 -0.047 RESID 67 (T): CB 69.187 69.187 69.442 -0.255 RESID 67 (T): H 8.002 8.002 7.745 0.257 RESID 68 (N): N 120.768 120.768 117.321 3.447 RESID 68 (N): HA 4.979 4.979 4.703 0.276 RESID 68 (N): C 175.250 175.250 174.122 1.128 RESID 68 (N): CA 53.036 53.036 52.701 0.335 RESID 68 (N): CB 38.678 38.678 40.530 -1.852 RESID 68 (N): H 8.280 8.280 8.005 0.275 RESID 69 (T): N 112.288 112.288 110.397 1.891 RESID 69 (T): HA 4.480 4.480 4.069 0.411 RESID 69 (T): C 175.830 175.830 175.689 0.141 RESID 69 (T): CA 62.328 62.328 64.249 -1.921 RESID 69 (T): CB 69.927 69.927 68.023 1.904 RESID 69 (T): H 7.691 7.691 8.468 -0.777 RESID 70 (L): N 123.384 123.384 118.880 4.504 RESID 70 (L): HA 4.080 4.080 4.297 -0.217 RESID 70 (L): C 177.457 177.457 178.512 -1.055 RESID 70 (L): CA 58.608 58.608 58.272 0.336 RESID 70 (L): CB 41.494 41.494 41.366 0.128 RESID 70 (L): H 8.843 8.843 7.815 1.028 RESID 71 (E): N 116.878 116.878 119.962 -3.084 RESID 71 (E): HA 3.705 3.705 4.189 -0.484 RESID 71 (E): C 179.305 179.305 178.703 0.602 RESID 71 (E): CA 61.171 61.171 59.198 1.973 RESID 71 (E): CB 28.828 28.828 29.359 -0.531 RESID 71 (E): H 8.652 8.652 8.690 -0.038 RESID 72 (V): N 121.419 121.419 119.182 2.237 RESID 72 (V): HA 3.685 3.685 3.736 -0.051 RESID 72 (V): C 177.680 177.680 177.640 0.040 RESID 72 (V): CA 66.111 66.111 66.001 0.110 RESID 72 (V): CB 31.467 31.467 31.628 -0.161 RESID 72 (V): H 7.559 7.559 8.042 -0.483 RESID 73 (H): N 118.272 118.272 120.043 -1.771 RESID 73 (H): HA 4.460 4.460 4.302 0.158 RESID 73 (H): C 178.616 178.616 177.507 1.109 RESID 73 (H): CA 60.206 60.206 59.284 0.922 RESID 73 (H): CB 31.269 31.269 29.535 1.734 RESID 73 (H): H 7.420 7.420 8.202 -0.782 RESID 74 (I): N 118.940 118.940 118.907 0.033 RESID 74 (I): HA 3.570 3.570 3.425 0.145 RESID 74 (I): C 177.819 177.819 177.263 0.556 RESID 74 (I): CA 61.943 61.943 65.549 -3.606 RESID 74 (I): CB 34.275 34.275 37.548 -3.273 RESID 74 (I): H 8.515 8.515 7.619 0.896 RESID 75 (H): N 120.484 120.484 119.546 0.938 RESID 75 (H): HA 4.270 4.270 4.182 0.088 RESID 75 (H): C 177.445 177.445 177.427 0.018 RESID 75 (H): CA 60.116 60.116 60.352 -0.236 RESID 75 (H): CB 28.812 28.812 29.727 -0.915 RESID 75 (H): H 8.189 8.189 7.959 0.230 RESID 76 (N): N 119.098 119.098 117.778 1.320 RESID 76 (N): HA 4.389 4.389 4.507 -0.118 RESID 76 (N): C 178.615 178.615 177.775 0.840 RESID 76 (N): CA 55.505 55.505 55.535 -0.030 RESID 76 (N): CB 37.309 37.309 38.617 -1.308 RESID 76 (N): H 8.456 8.456 8.068 0.388 RESID 77 (L): N 120.517 120.517 120.961 -0.444 RESID 77 (L): HA 3.951 3.951 3.960 -0.009 RESID 77 (L): C 178.945 178.945 178.703 0.242 RESID 77 (L): CA 57.996 57.996 57.563 0.433 RESID 77 (L): CB 43.106 43.106 41.406 1.700 RESID 77 (L): H 8.579 8.579 8.337 0.242 RESID 78 (R): N 119.521 119.521 120.246 -0.725 RESID 78 (R): HA 3.660 3.660 3.729 -0.069 RESID 78 (R): C 178.766 178.766 178.405 0.361 RESID 78 (R): CA 59.435 59.435 60.088 -0.653 RESID 78 (R): CB 30.834 30.834 30.095 0.739 RESID 78 (R): H 8.687 8.687 8.603 0.084 RESID 79 (E): N 116.882 116.882 116.496 0.386 RESID 79 (E): HA 3.929 3.929 4.018 -0.089 RESID 79 (E): C 178.226 178.226 178.482 -0.256 RESID 79 (E): CA 58.666 58.666 58.636 0.030 RESID 79 (E): CB 29.551 29.551 29.153 0.398 RESID 79 (E): H 7.717 7.717 7.645 0.072 RESID 80 (K): N 116.574 116.574 117.902 -1.328 RESID 80 (K): HA 4.252 4.252 4.099 0.153 RESID 80 (K): C 178.413 178.413 178.372 0.041 RESID 80 (K): CA 59.061 59.061 58.574 0.487 RESID 80 (K): CB 34.438 34.438 32.995 1.443 RESID 80 (K): H 7.419 7.419 7.726 -0.307 RESID 81 (I): N 108.393 108.393 111.313 -2.920 RESID 81 (I): HA 4.684 4.684 4.013 0.671 RESID 81 (I): C 174.986 174.986 176.487 -1.501 RESID 81 (I): CA 61.146 61.146 61.822 -0.676 RESID 81 (I): CB 39.212 39.212 38.430 0.782 RESID 81 (I): H 8.162 8.162 7.550 0.612 RESID 82 (G): N 113.636 113.636 109.684 3.952 RESID 82 (G): C 175.419 175.419 175.043 0.376 RESID 82 (G): CA 44.856 44.856 44.824 0.032 RESID 82 (G): H 7.852 7.852 7.918 -0.066 RESID 83 (K): N 125.732 125.732 123.077 2.655 RESID 83 (K): HA 3.730 3.730 3.849 -0.119 RESID 83 (K): C 178.177 178.177 178.271 -0.094 RESID 83 (K): CA 59.922 59.922 58.815 1.107 RESID 83 (K): CB 32.366 32.366 31.790 0.576 RESID 83 (K): H 8.511 8.511 8.170 0.341 RESID 84 (S): N 110.852 110.852 116.435 -5.583 RESID 84 (S): HA 4.346 4.346 4.132 0.214 RESID 84 (S): C 175.008 175.008 175.443 -0.435 RESID 84 (S): CA 58.935 58.935 61.121 -2.186 RESID 84 (S): CB 63.140 63.140 62.796 0.344 RESID 84 (S): H 8.438 8.438 8.295 0.143 RESID 85 (R): N 118.561 118.561 116.928 1.633 RESID 85 (R): HA 4.230 4.230 4.431 -0.201 RESID 85 (R): C 176.208 176.208 175.545 0.663 RESID 85 (R): CA 57.156 57.156 54.632 2.524 RESID 85 (R): CB 30.388 30.388 29.845 0.543 RESID 85 (R): H 7.656 7.656 7.904 -0.248 RESID 86 (I): N 113.200 113.200 118.304 -5.104 RESID 86 (I): HA 4.895 4.895 4.284 0.611 RESID 86 (I): C 175.573 175.573 174.598 0.975 RESID 86 (I): CA 59.461 59.461 60.187 -0.726 RESID 86 (I): CB 39.188 39.188 42.007 -2.819 RESID 86 (I): H 6.880 6.880 7.905 -1.025 RESID 87 (R): N 128.727 128.727 123.667 5.060 RESID 87 (R): HA 4.797 4.797 4.756 0.041 RESID 87 (R): C 176.501 176.501 174.936 1.565 RESID 87 (R): CA 53.664 53.664 54.650 -0.986 RESID 87 (R): CB 32.011 32.011 33.652 -1.641 RESID 87 (R): H 9.786 9.786 8.756 1.030 RESID 88 (T): N 122.821 122.821 116.528 6.293 RESID 88 (T): HA 4.138 4.138 4.307 -0.169 RESID 88 (T): C 173.802 173.802 174.027 -0.225 RESID 88 (T): CA 63.514 63.514 61.010 2.504 RESID 88 (T): CB 68.908 68.908 69.826 -0.918 RESID 88 (T): H 9.421 9.421 8.484 0.937 RESID 89 (V): N 130.400 130.400 125.620 4.780 RESID 89 (V): HA 4.180 4.180 4.137 0.043 RESID 89 (V): CA 61.378 61.378 60.892 0.486 RESID 89 (V): CB 30.886 30.886 31.983 -1.097 RESID 89 (V): H 8.400 8.400 7.419 0.981 RESID 91 (G): C 173.530 173.530 174.564 -1.034 RESID 91 (G): CA 45.525 45.525 45.868 -0.343 RESID 92 (F): N 119.601 119.601 115.251 4.350 RESID 92 (F): HA 4.441 4.441 4.742 -0.301 RESID 92 (F): C 174.744 174.744 173.541 1.203 RESID 92 (F): CA 60.054 60.054 55.961 4.093 RESID 92 (F): CB 43.433 43.433 38.904 4.529 RESID 92 (F): H 8.332 8.332 7.841 0.491 RESID 93 (G): N 105.445 105.445 107.911 -2.466 RESID 93 (G): C 171.776 171.776 171.357 0.419 RESID 93 (G): CA 46.715 46.715 44.950 1.765 RESID 93 (G): H 8.377 8.377 7.201 1.176 RESID 94 (Y): N 122.471 122.471 116.331 6.140 RESID 94 (Y): HA 5.430 5.430 4.808 0.622 RESID 94 (Y): C 172.889 172.889 173.596 -0.707 RESID 94 (Y): CA 57.369 57.369 57.668 -0.299 RESID 94 (Y): CB 44.052 44.052 43.992 0.060 RESID 94 (Y): H 8.475 8.475 8.009 0.466 RESID 95 (M): N 118.643 118.643 117.363 1.280 RESID 95 (M): HA 4.890 4.890 4.827 0.063 RESID 95 (M): C 173.438 173.438 173.594 -0.156 RESID 95 (M): CA 54.125 54.125 55.542 -1.417 RESID 95 (M): CB 39.364 39.364 36.908 2.456 RESID 95 (M): H 8.936 8.936 8.442 0.494 RESID 96 (L): N 130.194 130.194 125.296 4.898 RESID 96 (L): HA 5.080 5.080 4.550 0.530 RESID 96 (L): C 174.912 174.912 176.279 -1.367 RESID 96 (L): CA 53.482 53.482 54.097 -0.615 RESID 96 (L): CB 43.756 43.756 42.849 0.907 RESID 96 (L): H 9.848 9.848 8.638 1.210 RESID 97 (A): N 131.168 131.168 125.980 5.188 RESID 97 (A): HA 4.336 4.336 4.287 0.049 RESID 97 (A): C 176.560 176.560 177.465 -0.905 RESID 97 (A): CA 51.895 51.895 52.417 -0.522 RESID 97 (A): CB 20.011 20.011 19.447 0.564 RESID 97 (A): H 8.681 8.681 7.993 0.688 RESID 98 (N): N 118.268 118.268 121.426 -3.158 RESID 98 (N): HA 4.680 4.680 4.437 0.243 RESID 98 (N): C 174.939 174.939 174.346 0.593 RESID 98 (N): CA 52.429 52.429 55.617 -3.188 RESID 98 (N): CB 38.912 38.912 38.873 0.039 RESID 98 (N): H 8.654 8.654 8.880 -0.226 RESID 99 (N): N 117.488 117.488 113.959 3.529 RESID 99 (N): HA 4.800 4.800 4.777 0.023 RESID 99 (N): C 174.744 174.744 174.936 -0.192 RESID 99 (N): CA 53.048 53.048 52.663 0.385 RESID 99 (N): CB 39.039 39.039 39.291 -0.252 RESID 99 (N): H 8.131 8.131 8.009 0.122 RESID 100 (I): N 118.881 118.881 121.147 -2.266 RESID 100 (I): HA 4.240 4.240 3.918 0.322 RESID 100 (I): C 175.769 175.769 176.723 -0.954 RESID 100 (I): CA 61.004 61.004 61.686 -0.682 RESID 100 (I): CB 38.679 38.679 37.045 1.634 RESID 100 (I): H 8.139 8.139 8.616 -0.477 RESID 101 (D): N 123.516 123.516 121.494 2.022 RESID 101 (D): HA 4.720 4.720 4.454 0.266 RESID 101 (D): C 176.210 176.210 177.513 -1.303 RESID 101 (D): CA 54.513 54.513 56.761 -2.248 RESID 101 (D): CB 41.221 41.221 40.624 0.597 RESID 101 (D): H 8.426 8.426 8.677 -0.251 RESID 102 (T): N 113.358 113.358 110.928 2.430 RESID 102 (T): HA 4.360 4.360 4.135 0.225 RESID 102 (T): C 173.733 173.733 175.327 -1.594 RESID 102 (T): CA 61.477 61.477 63.265 -1.788 RESID 102 (T): CB 69.788 69.788 69.184 0.604 RESID 102 (T): H 8.045 8.045 7.531 0.514 N HA C CA CB H RESID 3 (G): 4.033 ----- 0.471 0.381 ----- 0.448 RESID 4 (D): 1.364 0.057 0.863 0.588 0.053 0.123 RESID 5 (N): 2.771 -0.067 0.978 0.740 -1.699 0.015 RESID 6 (E): 1.745 0.721 1.658 -0.586 -0.036 -0.066 RESID 7 (I): 7.903 -0.195 0.673 0.851 -0.598 0.381 RESID 8 (S): 2.757 0.101 -0.071 0.223 -0.011 0.430 RESID 9 (V): -0.982 -0.074 0.131 0.267 2.469 -0.028 RESID 10 (G): 0.049 ----- 0.173 0.808 ----- 0.756 RESID 11 (N): 2.207 -0.248 0.589 0.390 -2.010 0.014 RESID 12 (L): 0.936 0.296 -0.247 -0.352 1.302 0.721 RESID 13 (R): 0.739 0.472 -1.429 -0.235 2.565 0.797 RESID 14 (L): 1.660 0.562 -0.001 -0.025 0.521 0.317 RESID 15 (N): 1.375 0.158 -0.305 -0.593 0.214 0.941 RESID 16 (V): -2.508 0.020 0.619 -0.890 0.084 0.420 RESID 17 (T): 1.759 0.346 0.403 0.209 -0.229 0.340 RESID 18 (R): -0.539 -0.161 -0.706 -0.157 0.790 -0.356 RESID 19 (R): 0.508 0.504 -0.108 0.104 -0.894 -0.046 RESID 20 (L): -0.394 -0.058 0.910 -1.051 0.583 -0.414 RESID 21 (V): 0.636 0.089 -0.542 -0.584 -1.175 0.300 RESID 22 (W): 2.384 -0.258 0.446 0.979 -0.463 0.888 RESID 23 (L): -0.797 0.312 1.975 -0.022 0.623 -0.341 RESID 24 (G): 1.708 ----- 0.279 1.376 ----- 0.941 RESID 25 (E): 9.272 0.342 0.980 -1.704 0.358 0.376 RESID 26 (T): 5.899 -0.245 -0.869 0.692 0.018 0.672 RESID 27 (A): 3.197 0.308 0.631 0.220 -0.706 0.273 RESID 28 (L): -1.453 0.021 -0.007 -1.327 0.044 0.575 RESID 29 (D): -2.894 -0.058 -0.569 -0.325 0.133 0.162 RESID 30 (L): 2.275 -0.002 1.279 -0.482 -0.028 0.276 RESID 31 (T): 2.238 0.309 -1.522 0.033 -0.736 0.538 RESID 32 (P): ----- 0.048 -0.105 0.824 0.115 ----- RESID 33 (K): -0.994 -0.088 -0.664 -0.246 0.575 -0.378 RESID 34 (E): -0.849 -0.309 -0.034 0.148 1.060 -0.473 RESID 35 (Y): -0.829 -0.425 0.763 1.430 -0.146 1.485 RESID 36 (A): 1.816 -0.337 0.614 0.314 0.022 0.213 RESID 37 (L): -2.889 -0.300 -1.332 -0.539 1.763 0.153 RESID 38 (L): -2.112 0.125 0.484 -1.074 -0.240 0.104 RESID 39 (S): -0.992 -0.373 -0.932 0.185 5.321 0.633 RESID 40 (R): 0.816 -0.140 -0.065 -0.071 -1.511 -0.737 RESID 41 (L): -4.040 0.035 0.514 -0.510 0.302 -0.408 RESID 42 (M): -1.577 -0.276 0.520 1.616 1.633 0.292 RESID 43 (M): -1.413 -0.147 0.039 0.998 -0.352 0.545 RESID 44 (K): 0.224 0.109 0.223 -1.916 -1.236 -0.360 RESID 45 (A): 0.530 0.075 0.518 0.881 0.661 -0.807 RESID 46 (G): -1.355 ----- -0.956 0.345 ----- 0.301 RESID 47 (S): -1.247 0.229 -1.925 1.043 0.193 0.954 RESID 48 (P): ----- -0.093 -0.426 -0.569 1.097 ----- RESID 49 (V): 0.114 0.177 -0.562 0.709 -0.354 0.597 RESID 50 (H): 1.600 -0.327 1.114 2.343 1.415 0.011 RESID 51 (R): -2.630 -0.075 -0.484 0.745 -0.196 0.216 RESID 52 (E): 1.445 0.140 0.719 0.747 0.584 3.546 RESID 53 (I): 0.116 0.249 0.317 -1.694 -0.276 -0.297 RESID 54 (L): 0.105 -0.043 -0.331 -0.143 -0.122 -0.131 RESID 55 (Y): -2.519 -0.048 0.542 0.101 -0.555 1.131 RESID 56 (N): 1.034 -0.034 2.413 0.010 0.029 0.023 RESID 57 (D): -0.424 0.177 -0.045 0.228 0.055 0.454 RESID 58 (I): -7.434 0.706 0.412 -1.161 0.936 -0.018 RESID 59 (Y): 6.162 0.148 1.525 2.959 0.542 0.665 RESID 60 (S): -1.671 -0.004 -1.257 -1.780 0.320 -0.066 RESID 61 (W): 3.128 -0.419 1.006 1.728 0.835 0.460 RESID 62 (D): -1.273 -0.240 0.601 -1.353 -2.825 0.434 RESID 63 (N): -0.999 0.147 0.829 -1.060 0.565 0.003 RESID 64 (E): -0.323 -0.099 -0.309 -0.147 -0.415 -0.321 RESID 65 (P): ----- 0.236 1.032 0.916 0.090 ----- RESID 66 (A): 1.520 0.199 -0.141 -0.362 0.274 0.192 RESID 67 (T): -1.581 0.226 0.684 -0.047 -0.255 0.257 RESID 68 (N): 3.447 0.276 1.128 0.335 -1.852 0.275 RESID 69 (T): 1.891 0.411 0.141 -1.921 1.904 -0.777 RESID 70 (L): 4.504 -0.217 -1.055 0.336 0.128 1.028 RESID 71 (E): -3.084 -0.484 0.602 1.973 -0.531 -0.038 RESID 72 (V): 2.237 -0.051 0.040 0.110 -0.161 -0.483 RESID 73 (H): -1.771 0.158 1.109 0.922 1.734 -0.782 RESID 74 (I): 0.033 0.145 0.556 -3.606 -3.273 0.896 RESID 75 (H): 0.938 0.088 0.018 -0.236 -0.915 0.230 RESID 76 (N): 1.320 -0.118 0.840 -0.030 -1.308 0.388 RESID 77 (L): -0.444 -0.009 0.242 0.433 1.700 0.242 RESID 78 (R): -0.725 -0.069 0.361 -0.653 0.739 0.084 RESID 79 (E): 0.386 -0.089 -0.256 0.030 0.398 0.072 RESID 80 (K): -1.328 0.153 0.041 0.487 1.443 -0.307 RESID 81 (I): -2.920 0.671 -1.501 -0.676 0.782 0.612 RESID 82 (G): 3.952 ----- 0.376 0.032 ----- -0.066 RESID 83 (K): 2.655 -0.119 -0.094 1.107 0.576 0.341 RESID 84 (S): -5.583 0.214 -0.435 -2.186 0.344 0.143 RESID 85 (R): 1.633 -0.201 0.663 2.524 0.543 -0.248 RESID 86 (I): -5.104 0.611 0.975 -0.726 -2.819 -1.025 RESID 87 (R): 5.060 0.041 1.565 -0.986 -1.641 1.030 RESID 88 (T): 6.293 -0.169 -0.225 2.504 -0.918 0.937 RESID 89 (V): 4.780 0.043 ----- 0.486 -1.097 0.981 RESID 91 (G): ----- ----- -1.034 -0.343 ----- ----- RESID 92 (F): 4.350 -0.301 1.203 4.093 4.529 0.491 RESID 93 (G): -2.466 ----- 0.419 1.765 ----- 1.176 RESID 94 (Y): 6.140 0.622 -0.707 -0.299 0.060 0.466 RESID 95 (M): 1.280 0.063 -0.156 -1.417 2.456 0.494 RESID 96 (L): 4.898 0.530 -1.367 -0.615 0.907 1.210 RESID 97 (A): 5.188 0.049 -0.905 -0.522 0.564 0.688 RESID 98 (N): -3.158 0.243 0.593 -3.188 0.039 -0.226 RESID 99 (N): 3.529 0.023 -0.192 0.385 -0.252 0.122 RESID 100 (I): -2.266 0.322 -0.954 -0.682 1.634 -0.477 RESID 101 (D): 2.022 0.266 -1.303 -2.248 0.597 -0.251 RESID 102 (T): 2.430 0.225 -1.594 -1.788 0.604 0.514 DATA CS_STAT_INFO N RMS: 2.999 ppm Count: 96 Average Difference: -0.762 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 107 Average Difference: -0.084 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 99 Average Difference: -0.122 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 100 Average Difference: -0.002 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 93 Average Difference: -0.209 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 96 Average Difference: -0.268 +/- 0.604 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 122.222 -0.232 RESID 2 (Q): HA 4.337 4.337 4.351 -0.014 RESID 2 (Q): C 176.320 176.320 176.084 0.236 RESID 2 (Q): CA 56.295 56.295 56.104 0.191 RESID 2 (Q): CB 29.270 29.270 27.361 1.909 RESID 2 (Q): H 8.705 8.705 8.530 0.175 RESID 3 (G): N 110.481 110.481 109.554 0.927 RESID 3 (G): C 174.116 174.116 173.139 0.977 RESID 3 (G): CA 45.115 45.115 45.424 -0.309 RESID 3 (G): H 8.540 8.540 8.565 -0.025 RESID 4 (D): N 120.750 120.750 117.914 2.836 RESID 4 (D): HA 4.641 4.641 4.716 -0.075 RESID 4 (D): C 175.974 175.974 173.481 2.493 RESID 4 (D): CA 54.456 54.456 53.838 0.618 RESID 4 (D): CB 41.190 41.190 42.762 -1.572 RESID 4 (D): H 8.251 8.251 7.913 0.338 RESID 5 (N): N 118.421 118.421 119.484 -1.063 RESID 5 (N): HA 4.761 4.761 4.992 -0.231 RESID 5 (N): C 174.017 174.017 173.127 0.890 RESID 5 (N): CA 53.354 53.354 53.266 0.088 RESID 5 (N): CB 38.936 38.936 41.494 -2.558 RESID 5 (N): H 8.513 8.513 8.508 0.005 RESID 6 (E): N 120.905 120.905 119.397 1.508 RESID 6 (E): HA 5.472 5.472 4.799 0.673 RESID 6 (E): C 175.808 175.808 174.169 1.639 RESID 6 (E): CA 55.095 55.095 55.670 -0.575 RESID 6 (E): CB 33.013 33.013 33.577 -0.564 RESID 6 (E): H 8.116 8.116 8.301 -0.185 RESID 7 (I): N 122.567 122.567 114.780 7.787 RESID 7 (I): HA 4.534 4.534 4.759 -0.225 RESID 7 (I): C 174.653 174.653 174.000 0.653 RESID 7 (I): CA 60.113 60.113 59.708 0.405 RESID 7 (I): CB 41.342 41.342 41.533 -0.192 RESID 7 (I): H 8.966 8.966 8.405 0.561 RESID 8 (S): N 120.446 120.446 117.690 2.756 RESID 8 (S): HA 5.536 5.536 5.474 0.062 RESID 8 (S): C 174.082 174.082 173.640 0.442 RESID 8 (S): CA 57.050 57.050 57.307 -0.257 RESID 8 (S): CB 65.470 65.470 66.165 -0.695 RESID 8 (S): H 8.773 8.773 8.422 0.351 RESID 9 (V): N 124.896 124.896 123.745 1.151 RESID 9 (V): HA 4.190 4.190 4.295 -0.105 RESID 9 (V): C 176.141 176.141 176.195 -0.054 RESID 9 (V): CA 61.298 61.298 62.017 -0.718 RESID 9 (V): CB 33.763 33.763 32.163 1.600 RESID 9 (V): H 8.874 8.874 8.937 -0.063 RESID 10 (G): N 117.992 117.992 117.908 0.084 RESID 10 (G): C 174.785 174.785 174.747 0.038 RESID 10 (G): CA 47.330 47.330 46.461 0.869 RESID 10 (G): H 9.114 9.114 8.648 0.466 RESID 11 (N): N 124.908 124.908 122.556 2.352 RESID 11 (N): HA 4.688 4.688 4.981 -0.293 RESID 11 (N): C 174.765 174.765 173.917 0.848 RESID 11 (N): CA 52.878 52.878 52.395 0.483 RESID 11 (N): CB 37.277 37.277 39.346 -2.069 RESID 11 (N): H 8.609 8.609 8.558 0.051 RESID 12 (L): N 123.550 123.550 122.342 1.208 RESID 12 (L): HA 5.415 5.415 5.086 0.329 RESID 12 (L): C 175.653 175.653 175.932 -0.279 RESID 12 (L): CA 53.937 53.937 54.418 -0.481 RESID 12 (L): CB 44.438 44.438 42.938 1.500 RESID 12 (L): H 8.256 8.256 7.364 0.892 RESID 13 (R): N 124.719 124.719 123.583 1.136 RESID 13 (R): HA 5.227 5.227 4.786 0.441 RESID 13 (R): C 173.394 173.394 174.868 -1.474 RESID 13 (R): CA 55.017 55.017 55.189 -0.172 RESID 13 (R): CB 34.507 34.507 32.396 2.111 RESID 13 (R): H 9.169 9.169 8.285 0.884 RESID 14 (L): N 127.743 127.743 124.773 2.970 RESID 14 (L): HA 5.316 5.316 4.818 0.498 RESID 14 (L): C 174.807 174.807 175.934 -1.127 RESID 14 (L): CA 53.816 53.816 54.215 -0.398 RESID 14 (L): CB 45.806 45.806 44.472 1.334 RESID 14 (L): H 9.394 9.394 9.241 0.153 RESID 15 (N): N 125.577 125.577 122.402 3.175 RESID 15 (N): HA 5.407 5.407 5.187 0.220 RESID 15 (N): C 175.621 175.621 175.322 0.299 RESID 15 (N): CA 52.044 52.044 52.901 -0.857 RESID 15 (N): CB 40.067 40.067 40.747 -0.680 RESID 15 (N): H 9.520 9.520 8.730 0.790 RESID 16 (V): N 123.478 123.478 125.615 -2.137 RESID 16 (V): HA 4.080 4.080 4.120 -0.040 RESID 16 (V): C 177.902 177.902 177.572 0.330 RESID 16 (V): CA 64.414 64.414 65.343 -0.929 RESID 16 (V): CB 32.204 32.204 31.472 0.732 RESID 16 (V): H 8.759 8.759 8.718 0.041 RESID 17 (T): N 117.004 117.004 115.186 1.818 RESID 17 (T): HA 4.340 4.340 4.079 0.261 RESID 17 (T): C 176.177 176.177 175.887 0.290 RESID 17 (T): CA 65.922 65.922 64.515 1.407 RESID 17 (T): CB 68.899 68.899 69.148 -0.249 RESID 17 (T): H 8.045 8.045 7.697 0.348 RESID 18 (R): N 117.565 117.565 118.640 -1.075 RESID 18 (R): HA 4.198 4.198 4.330 -0.132 RESID 18 (R): C 174.802 174.802 176.063 -1.261 RESID 18 (R): CA 55.605 55.605 55.291 0.313 RESID 18 (R): CB 31.225 31.225 30.026 1.200 RESID 18 (R): H 8.035 8.035 8.412 -0.377 RESID 19 (R): N 117.471 117.471 118.181 -0.710 RESID 19 (R): HA 3.914 3.914 3.487 0.427 RESID 19 (R): C 174.359 174.359 174.245 0.114 RESID 19 (R): CA 56.487 56.487 56.220 0.267 RESID 19 (R): CB 26.248 26.248 28.041 -1.793 RESID 19 (R): H 7.877 7.877 8.005 -0.128 RESID 20 (L): N 118.701 118.701 120.512 -1.811 RESID 20 (L): HA 4.530 4.530 4.572 -0.042 RESID 20 (L): C 174.619 174.619 173.703 0.916 RESID 20 (L): CA 52.854 52.854 53.993 -1.139 RESID 20 (L): CB 47.247 47.247 46.483 0.764 RESID 20 (L): H 7.565 7.565 7.974 -0.409 RESID 21 (V): N 120.636 120.636 119.829 0.807 RESID 21 (V): HA 5.197 5.197 5.116 0.081 RESID 21 (V): C 174.036 174.036 174.515 -0.479 RESID 21 (V): CA 59.871 59.871 60.611 -0.740 RESID 21 (V): CB 34.448 34.448 35.606 -1.158 RESID 21 (V): H 8.466 8.466 7.879 0.587 RESID 22 (W): N 126.709 126.709 124.875 1.834 RESID 22 (W): HA 5.130 5.130 5.430 -0.300 RESID 22 (W): C 174.877 174.877 174.703 0.174 RESID 22 (W): CA 57.067 57.067 56.226 0.841 RESID 22 (W): CB 33.137 33.137 33.432 -0.295 RESID 22 (W): H 9.596 9.596 9.125 0.471 RESID 23 (L): N 123.443 123.443 123.097 0.346 RESID 23 (L): HA 5.034 5.034 4.742 0.292 RESID 23 (L): C 177.552 177.552 176.597 0.955 RESID 23 (L): CA 53.427 53.427 53.774 -0.347 RESID 23 (L): CB 43.922 43.922 43.589 0.333 RESID 23 (L): H 8.834 8.834 9.296 -0.462 RESID 24 (G): N 117.546 117.546 117.186 0.360 RESID 24 (G): C 174.915 174.915 174.986 -0.071 RESID 24 (G): CA 47.220 47.220 45.523 1.698 RESID 24 (G): H 9.401 9.401 8.546 0.855 RESID 25 (E): N 124.565 124.565 112.130 12.435 RESID 25 (E): HA 4.328 4.328 3.809 0.519 RESID 25 (E): C 176.350 176.350 175.624 0.726 RESID 25 (E): CA 56.400 56.400 58.391 -1.991 RESID 25 (E): CB 29.811 29.811 28.399 1.412 RESID 25 (E): H 9.051 9.051 8.442 0.609 RESID 26 (T): N 117.538 117.538 111.182 6.356 RESID 26 (T): HA 4.305 4.305 4.665 -0.360 RESID 26 (T): C 173.226 173.226 173.900 -0.674 RESID 26 (T): CA 62.118 62.118 60.605 1.513 RESID 26 (T): CB 70.399 70.399 70.923 -0.524 RESID 26 (T): H 8.140 8.140 7.385 0.755 RESID 27 (A): N 131.183 131.183 127.788 3.395 RESID 27 (A): HA 4.090 4.090 3.678 0.412 RESID 27 (A): C 177.483 177.483 176.564 0.919 RESID 27 (A): CA 52.434 52.434 52.257 0.177 RESID 27 (A): CB 17.915 17.915 18.884 -0.969 RESID 27 (A): H 8.937 8.937 8.754 0.183 RESID 28 (L): N 124.160 124.160 125.344 -1.184 RESID 28 (L): HA 4.336 4.336 4.386 -0.050 RESID 28 (L): C 176.114 176.114 175.708 0.406 RESID 28 (L): CA 53.606 53.606 54.615 -1.010 RESID 28 (L): CB 43.322 43.322 44.126 -0.804 RESID 28 (L): H 8.663 8.663 8.398 0.265 RESID 29 (D): N 124.715 124.715 126.140 -1.425 RESID 29 (D): HA 4.710 4.710 4.923 -0.213 RESID 29 (D): C 174.721 174.721 175.057 -0.336 RESID 29 (D): CA 53.324 53.324 53.002 0.322 RESID 29 (D): CB 40.336 40.336 41.663 -1.327 RESID 29 (D): H 8.690 8.690 8.463 0.227 RESID 30 (L): N 123.472 123.472 121.643 1.829 RESID 30 (L): HA 4.831 4.831 4.876 -0.045 RESID 30 (L): C 177.944 177.944 175.830 2.114 RESID 30 (L): CA 52.937 52.937 53.003 -0.066 RESID 30 (L): CB 43.980 43.980 45.071 -1.091 RESID 30 (L): H 7.969 7.969 7.905 0.064 RESID 31 (T): N 115.969 115.969 110.312 5.657 RESID 31 (T): HA 4.700 4.700 4.585 0.115 RESID 31 (T): C 173.645 173.645 174.476 -0.831 RESID 31 (T): CA 60.704 60.704 60.353 0.351 RESID 31 (T): CB 67.869 67.869 69.217 -1.348 RESID 31 (T): H 8.864 8.864 8.232 0.632 RESID 32 (P): HA 4.280 4.280 4.055 0.225 RESID 32 (P): C 178.657 178.657 178.527 0.130 RESID 32 (P): CA 66.504 66.504 65.695 0.809 RESID 32 (P): CB 31.979 31.979 31.765 0.214 RESID 33 (K): N 116.417 116.417 116.833 -0.416 RESID 33 (K): HA 3.924 3.924 3.966 -0.042 RESID 33 (K): C 178.084 178.084 178.878 -0.794 RESID 33 (K): CA 59.665 59.665 60.000 -0.335 RESID 33 (K): CB 32.572 32.572 31.901 0.671 RESID 33 (K): H 8.044 8.044 8.213 -0.169 RESID 34 (E): N 118.272 118.272 118.100 0.172 RESID 34 (E): HA 3.620 3.620 4.047 -0.427 RESID 34 (E): C 178.512 178.512 178.891 -0.379 RESID 34 (E): CA 59.544 59.544 58.924 0.620 RESID 34 (E): CB 30.521 30.521 29.278 1.243 RESID 34 (E): H 7.376 7.376 7.875 -0.499 RESID 35 (Y): N 118.351 118.351 119.214 -0.863 RESID 35 (Y): HA 3.697 3.697 4.154 -0.457 RESID 35 (Y): C 177.597 177.597 177.031 0.566 RESID 35 (Y): CA 62.301 62.301 61.509 0.792 RESID 35 (Y): CB 37.934 37.934 38.240 -0.306 RESID 35 (Y): H 8.950 8.950 7.649 1.300 RESID 36 (A): N 123.913 123.913 122.781 1.132 RESID 36 (A): HA 3.743 3.743 4.153 -0.410 RESID 36 (A): C 180.061 180.061 179.186 0.875 RESID 36 (A): CA 55.413 55.413 54.621 0.791 RESID 36 (A): CB 18.062 18.062 18.499 -0.437 RESID 36 (A): H 8.147 8.147 7.621 0.526 RESID 37 (L): N 116.924 116.924 119.234 -2.310 RESID 37 (L): HA 3.910 3.910 4.250 -0.340 RESID 37 (L): C 177.760 177.760 179.287 -1.527 RESID 37 (L): CA 57.336 57.336 57.566 -0.231 RESID 37 (L): CB 43.043 43.043 41.413 1.630 RESID 37 (L): H 7.651 7.651 7.883 -0.232 RESID 38 (L): N 118.232 118.232 120.340 -2.108 RESID 38 (L): HA 3.870 3.870 3.883 -0.013 RESID 38 (L): C 178.524 178.524 178.083 0.441 RESID 38 (L): CA 57.397 57.397 57.801 -0.404 RESID 38 (L): CB 41.129 41.129 40.997 0.132 RESID 38 (L): H 8.550 8.550 8.143 0.407 RESID 39 (S): N 113.045 113.045 115.407 -2.362 RESID 39 (S): HA 3.700 3.700 4.060 -0.360 RESID 39 (S): C 175.854 175.854 176.883 -1.029 RESID 39 (S): CA 62.126 62.126 61.542 0.584 RESID 39 (S): CB 68.227 68.227 62.765 5.462 RESID 39 (S): H 8.540 8.540 7.894 0.646 RESID 40 (R): N 121.521 121.521 120.871 0.650 RESID 40 (R): HA 4.010 4.010 4.248 -0.238 RESID 40 (R): C 178.731 178.731 178.634 0.097 RESID 40 (R): CA 58.311 58.311 57.976 0.335 RESID 40 (R): CB 28.525 28.525 30.135 -1.610 RESID 40 (R): H 7.112 7.112 7.400 -0.288 RESID 41 (L): N 115.939 115.939 121.794 -5.855 RESID 41 (L): HA 3.992 3.992 4.102 -0.110 RESID 41 (L): C 180.049 180.049 178.095 1.954 RESID 41 (L): CA 57.836 57.836 57.592 0.244 RESID 41 (L): CB 42.016 42.016 41.803 0.213 RESID 41 (L): H 7.960 7.960 8.127 -0.167 RESID 42 (M): N 116.335 116.335 115.473 0.862 RESID 42 (M): HA 3.877 3.877 4.008 -0.131 RESID 42 (M): C 178.748 178.748 178.402 0.346 RESID 42 (M): CA 59.530 59.530 58.627 0.903 RESID 42 (M): CB 33.449 33.449 32.521 0.928 RESID 42 (M): H 8.825 8.825 8.467 0.358 RESID 43 (M): N 119.000 119.000 120.571 -1.571 RESID 43 (M): HA 4.137 4.137 4.244 -0.107 RESID 43 (M): C 176.813 176.813 176.860 -0.047 RESID 43 (M): CA 58.405 58.405 57.823 0.582 RESID 43 (M): CB 32.382 32.382 32.391 -0.009 RESID 43 (M): H 8.250 8.250 7.628 0.622 RESID 44 (K): N 117.715 117.715 117.115 0.600 RESID 44 (K): HA 4.631 4.631 4.569 0.062 RESID 44 (K): C 175.226 175.226 175.103 0.123 RESID 44 (K): CA 52.826 52.826 54.824 -1.998 RESID 44 (K): CB 31.471 31.471 32.309 -0.838 RESID 44 (K): H 7.088 7.088 7.410 -0.322 RESID 45 (A): N 122.613 122.613 121.935 0.678 RESID 45 (A): HA 4.319 4.319 4.373 -0.054 RESID 45 (A): C 178.994 178.994 178.393 0.601 RESID 45 (A): CA 54.674 54.674 53.432 1.242 RESID 45 (A): CB 19.397 19.397 19.140 0.257 RESID 45 (A): H 6.952 6.952 7.866 -0.914 RESID 46 (G): N 109.561 109.561 111.393 -1.832 RESID 46 (G): C 173.547 173.547 174.468 -0.921 RESID 46 (G): CA 45.466 45.466 45.147 0.319 RESID 46 (G): H 8.944 8.944 8.695 0.249 RESID 47 (S): N 116.886 116.886 116.757 0.129 RESID 47 (S): HA 5.130 5.130 4.880 0.250 RESID 47 (S): C 170.481 170.481 172.150 -1.669 RESID 47 (S): CA 55.988 55.988 55.379 0.609 RESID 47 (S): CB 65.098 65.098 65.024 0.074 RESID 47 (S): H 8.759 8.759 7.599 1.160 RESID 48 (P): HA 4.418 4.418 4.778 -0.360 RESID 48 (P): C 175.854 175.854 176.197 -0.343 RESID 48 (P): CA 62.446 62.446 62.656 -0.210 RESID 48 (P): CB 32.909 32.909 32.005 0.904 RESID 49 (V): N 124.173 124.173 124.155 0.018 RESID 49 (V): HA 4.411 4.411 4.327 0.084 RESID 49 (V): C 175.186 175.186 175.386 -0.200 RESID 49 (V): CA 61.459 61.459 61.011 0.448 RESID 49 (V): CB 33.496 33.496 34.144 -0.648 RESID 49 (V): H 9.235 9.235 8.898 0.337 RESID 50 (H): N 128.035 128.035 125.390 2.645 RESID 50 (H): HA 3.570 3.570 4.266 -0.697 RESID 50 (H): C 177.130 177.130 175.837 1.293 RESID 50 (H): CA 58.453 58.453 55.323 3.130 RESID 50 (H): CB 31.542 31.542 30.747 0.795 RESID 50 (H): H 8.791 8.791 8.858 -0.067 RESID 51 (R): N 125.631 125.631 125.962 -0.331 RESID 51 (R): HA 3.880 3.880 3.921 -0.041 RESID 51 (R): C 176.786 176.786 177.309 -0.523 RESID 51 (R): CA 60.079 60.079 59.098 0.981 RESID 51 (R): CB 30.150 30.150 29.861 0.289 RESID 51 (R): H 8.544 8.544 8.757 -0.213 RESID 52 (E): N 120.964 120.964 120.414 0.550 RESID 52 (E): HA 4.080 4.080 3.890 0.190 RESID 52 (E): C 179.334 179.334 178.557 0.777 RESID 52 (E): CA 59.769 59.769 58.943 0.827 RESID 52 (E): CB 29.228 29.228 28.723 0.505 RESID 52 (E): H 10.831 10.831 7.403 3.428 RESID 53 (I): N 119.337 119.337 118.946 0.391 RESID 53 (I): HA 3.871 3.871 3.727 0.144 RESID 53 (I): C 178.080 178.080 178.264 -0.184 RESID 53 (I): CA 63.110 63.110 64.283 -1.173 RESID 53 (I): CB 37.496 37.496 37.735 -0.239 RESID 53 (I): H 7.239 7.239 7.453 -0.214 RESID 54 (L): N 118.502 118.502 119.677 -1.175 RESID 54 (L): HA 4.160 4.160 4.228 -0.068 RESID 54 (L): C 178.676 178.676 179.791 -1.115 RESID 54 (L): CA 57.074 57.074 57.377 -0.303 RESID 54 (L): CB 41.323 41.323 41.569 -0.246 RESID 54 (L): H 7.198 7.198 7.249 -0.051 RESID 55 (Y): N 117.114 117.114 120.637 -3.523 RESID 55 (Y): HA 4.135 4.135 4.041 0.094 RESID 55 (Y): C 177.987 177.987 177.302 0.685 RESID 55 (Y): CA 61.137 61.137 61.585 -0.448 RESID 55 (Y): CB 38.107 38.107 38.079 0.028 RESID 55 (Y): H 8.872 8.872 8.400 0.472 RESID 56 (N): N 116.720 116.720 117.130 -0.410 RESID 56 (N): HA 4.485 4.485 4.521 -0.036 RESID 56 (N): C 177.439 177.439 176.375 1.064 RESID 56 (N): CA 56.013 56.013 55.468 0.545 RESID 56 (N): CB 38.290 38.290 38.052 0.238 RESID 56 (N): H 7.796 7.796 7.772 0.024 RESID 57 (D): N 118.532 118.532 120.452 -1.920 RESID 57 (D): HA 4.540 4.540 4.369 0.171 RESID 57 (D): C 177.886 177.886 177.620 0.266 RESID 57 (D): CA 57.086 57.086 56.700 0.386 RESID 57 (D): CB 40.880 40.880 40.649 0.231 RESID 57 (D): H 7.842 7.842 8.391 -0.549 RESID 58 (I): N 109.975 109.975 117.007 -7.032 RESID 58 (I): HA 4.300 4.300 3.892 0.408 RESID 58 (I): C 175.916 175.916 176.090 -0.174 RESID 58 (I): CA 61.340 61.340 61.285 0.055 RESID 58 (I): CB 38.830 38.830 38.098 0.732 RESID 58 (I): H 7.277 7.277 7.473 -0.196 RESID 59 (Y): N 122.761 122.761 117.884 4.877 RESID 59 (Y): HA 4.296 4.296 4.419 -0.123 RESID 59 (Y): C 176.037 176.037 175.755 0.282 RESID 59 (Y): CA 59.170 59.170 57.329 1.841 RESID 59 (Y): CB 38.277 38.277 40.065 -1.788 RESID 59 (Y): H 7.788 7.788 7.584 0.204 RESID 60 (S): N 117.350 117.350 115.035 2.315 RESID 60 (S): HA 4.292 4.292 4.550 -0.258 RESID 60 (S): C 174.206 174.206 173.405 0.801 RESID 60 (S): CA 57.976 57.976 58.919 -0.943 RESID 60 (S): CB 63.884 63.884 63.529 0.354 RESID 60 (S): H 7.721 7.721 8.602 -0.881 RESID 61 (W): N 122.170 122.170 120.863 1.307 RESID 61 (W): HA 4.477 4.477 4.812 -0.335 RESID 61 (W): C 175.798 175.798 175.518 0.280 RESID 61 (W): CA 57.863 57.863 57.120 0.743 RESID 61 (W): CB 28.826 28.826 28.392 0.434 RESID 61 (W): H 7.990 7.990 7.696 0.294 RESID 62 (D): N 119.118 119.118 121.563 -2.445 RESID 62 (D): HA 4.440 4.440 3.973 0.467 RESID 62 (D): C 175.559 175.559 175.682 -0.123 RESID 62 (D): CA 53.811 53.811 55.234 -1.423 RESID 62 (D): CB 40.716 40.716 40.543 0.173 RESID 62 (D): H 7.900 7.900 7.754 0.146 RESID 63 (N): N 117.586 117.586 117.316 0.270 RESID 63 (N): HA 4.546 4.546 4.744 -0.198 RESID 63 (N): C 174.737 174.737 173.919 0.818 RESID 63 (N): CA 53.158 53.158 53.452 -0.294 RESID 63 (N): CB 38.743 38.743 39.549 -0.806 RESID 63 (N): H 8.080 8.080 8.319 -0.239 RESID 64 (E): N 121.831 121.831 120.593 1.238 RESID 64 (E): HA 4.580 4.580 4.581 -0.001 RESID 64 (E): C 174.706 174.706 174.144 0.562 RESID 64 (E): CA 54.760 54.760 55.492 -0.732 RESID 64 (E): CB 29.829 29.829 30.346 -0.517 RESID 64 (E): H 8.224 8.224 8.344 -0.120 RESID 65 (P): HA 4.394 4.394 4.515 -0.121 RESID 65 (P): C 177.312 177.312 176.342 0.970 RESID 65 (P): CA 63.824 63.824 62.501 1.323 RESID 65 (P): CB 31.871 31.871 30.648 1.223 RESID 66 (A): N 122.755 122.755 125.107 -2.352 RESID 66 (A): HA 4.350 4.350 4.012 0.338 RESID 66 (A): C 178.352 178.352 177.650 0.702 RESID 66 (A): CA 52.848 52.848 53.036 -0.188 RESID 66 (A): CB 19.086 19.086 18.816 0.270 RESID 66 (A): H 8.465 8.465 7.673 0.792 RESID 67 (T): N 111.079 111.079 113.221 -2.142 RESID 67 (T): HA 4.287 4.287 4.051 0.236 RESID 67 (T): C 175.040 175.040 174.416 0.624 RESID 67 (T): CA 62.505 62.505 62.261 0.243 RESID 67 (T): CB 69.187 69.187 69.866 -0.679 RESID 67 (T): H 8.002 8.002 7.333 0.669 RESID 68 (N): N 120.768 120.768 121.888 -1.120 RESID 68 (N): HA 4.979 4.979 4.421 0.558 RESID 68 (N): C 175.250 175.250 174.387 0.863 RESID 68 (N): CA 53.036 53.036 54.439 -1.403 RESID 68 (N): CB 38.678 38.678 38.275 0.403 RESID 68 (N): H 8.280 8.280 8.587 -0.307 RESID 69 (T): N 112.288 112.288 119.294 -7.006 RESID 69 (T): HA 4.480 4.480 4.108 0.372 RESID 69 (T): C 175.830 175.830 175.034 0.796 RESID 69 (T): CA 62.328 62.328 63.312 -0.984 RESID 69 (T): CB 69.927 69.927 69.328 0.599 RESID 69 (T): H 7.691 7.691 8.020 -0.329 RESID 70 (L): N 123.384 123.384 121.721 1.663 RESID 70 (L): HA 4.080 4.080 4.244 -0.164 RESID 70 (L): C 177.457 177.457 178.225 -0.768 RESID 70 (L): CA 58.608 58.608 58.564 0.044 RESID 70 (L): CB 41.494 41.494 41.223 0.271 RESID 70 (L): H 8.843 8.843 8.337 0.506 RESID 71 (E): N 116.878 116.878 118.930 -2.052 RESID 71 (E): HA 3.705 3.705 4.062 -0.357 RESID 71 (E): C 179.305 179.305 178.310 0.995 RESID 71 (E): CA 61.171 61.171 59.031 2.140 RESID 71 (E): CB 28.828 28.828 29.079 -0.251 RESID 71 (E): H 8.652 8.652 8.425 0.227 RESID 72 (V): N 121.419 121.419 120.171 1.248 RESID 72 (V): HA 3.685 3.685 3.696 -0.011 RESID 72 (V): C 177.680 177.680 177.940 -0.260 RESID 72 (V): CA 66.111 66.111 66.325 -0.214 RESID 72 (V): CB 31.467 31.467 31.433 0.034 RESID 72 (V): H 7.559 7.559 7.482 0.077 RESID 73 (H): N 118.272 118.272 119.261 -0.989 RESID 73 (H): HA 4.460 4.460 4.305 0.155 RESID 73 (H): C 178.616 178.616 178.344 0.272 RESID 73 (H): CA 60.206 60.206 58.852 1.354 RESID 73 (H): CB 31.269 31.269 29.067 2.203 RESID 73 (H): H 7.420 7.420 7.832 -0.412 RESID 74 (I): N 118.940 118.940 119.262 -0.322 RESID 74 (I): HA 3.570 3.570 3.809 -0.239 RESID 74 (I): C 177.819 177.819 177.997 -0.178 RESID 74 (I): CA 61.943 61.943 64.478 -2.535 RESID 74 (I): CB 34.275 34.275 36.876 -2.601 RESID 74 (I): H 8.515 8.515 7.846 0.669 RESID 75 (H): N 120.484 120.484 119.940 0.544 RESID 75 (H): HA 4.270 4.270 4.184 0.086 RESID 75 (H): C 177.445 177.445 177.388 0.057 RESID 75 (H): CA 60.116 60.116 60.423 -0.307 RESID 75 (H): CB 28.812 28.812 30.202 -1.390 RESID 75 (H): H 8.189 8.189 7.926 0.263 RESID 76 (N): N 119.098 119.098 118.196 0.902 RESID 76 (N): HA 4.389 4.389 4.641 -0.252 RESID 76 (N): C 178.615 178.615 177.666 0.949 RESID 76 (N): CA 55.505 55.505 55.676 -0.171 RESID 76 (N): CB 37.309 37.309 38.633 -1.323 RESID 76 (N): H 8.456 8.456 8.163 0.293 RESID 77 (L): N 120.517 120.517 120.793 -0.276 RESID 77 (L): HA 3.951 3.951 3.987 -0.036 RESID 77 (L): C 178.945 178.945 178.714 0.231 RESID 77 (L): CA 57.996 57.996 57.899 0.097 RESID 77 (L): CB 43.106 43.106 41.654 1.452 RESID 77 (L): H 8.579 8.579 8.232 0.347 RESID 78 (R): N 119.521 119.521 119.331 0.190 RESID 78 (R): HA 3.660 3.660 3.829 -0.169 RESID 78 (R): C 178.766 178.766 178.771 -0.005 RESID 78 (R): CA 59.435 59.435 60.252 -0.817 RESID 78 (R): CB 30.834 30.834 29.902 0.932 RESID 78 (R): H 8.687 8.687 8.392 0.295 RESID 79 (E): N 116.882 116.882 117.401 -0.519 RESID 79 (E): HA 3.929 3.929 4.075 -0.146 RESID 79 (E): C 178.226 178.226 178.395 -0.169 RESID 79 (E): CA 58.666 58.666 58.734 -0.068 RESID 79 (E): CB 29.551 29.551 29.228 0.323 RESID 79 (E): H 7.717 7.717 7.741 -0.024 RESID 80 (K): N 116.574 116.574 117.703 -1.129 RESID 80 (K): HA 4.252 4.252 4.141 0.111 RESID 80 (K): C 178.413 178.413 178.337 0.076 RESID 80 (K): CA 59.061 59.061 58.621 0.440 RESID 80 (K): CB 34.438 34.438 33.136 1.302 RESID 80 (K): H 7.419 7.419 7.872 -0.453 RESID 81 (I): N 108.393 108.393 111.486 -3.093 RESID 81 (I): HA 4.684 4.684 4.146 0.538 RESID 81 (I): C 174.986 174.986 176.550 -1.564 RESID 81 (I): CA 61.146 61.146 61.788 -0.642 RESID 81 (I): CB 39.212 39.212 38.795 0.417 RESID 81 (I): H 8.162 8.162 7.584 0.578 RESID 82 (G): N 113.636 113.636 109.850 3.786 RESID 82 (G): C 175.419 175.419 174.706 0.713 RESID 82 (G): CA 44.856 44.856 44.755 0.101 RESID 82 (G): H 7.852 7.852 8.262 -0.410 RESID 83 (K): N 125.732 125.732 122.357 3.375 RESID 83 (K): HA 3.730 3.730 3.865 -0.135 RESID 83 (K): C 178.177 178.177 178.090 0.087 RESID 83 (K): CA 59.922 59.922 59.127 0.795 RESID 83 (K): CB 32.366 32.366 31.917 0.449 RESID 83 (K): H 8.511 8.511 7.708 0.803 RESID 84 (S): N 110.852 110.852 115.900 -5.048 RESID 84 (S): HA 4.346 4.346 4.092 0.254 RESID 84 (S): C 175.008 175.008 175.766 -0.758 RESID 84 (S): CA 58.935 58.935 61.643 -2.708 RESID 84 (S): CB 63.140 63.140 62.757 0.383 RESID 84 (S): H 8.438 8.438 8.401 0.037 RESID 85 (R): N 118.561 118.561 117.602 0.959 RESID 85 (R): HA 4.230 4.230 4.193 0.037 RESID 85 (R): C 176.208 176.208 175.662 0.546 RESID 85 (R): CA 57.156 57.156 56.811 0.345 RESID 85 (R): CB 30.388 30.388 29.592 0.796 RESID 85 (R): H 7.656 7.656 7.896 -0.240 RESID 86 (I): N 113.200 113.200 117.857 -4.657 RESID 86 (I): HA 4.895 4.895 4.346 0.549 RESID 86 (I): C 175.573 175.573 174.686 0.887 RESID 86 (I): CA 59.461 59.461 59.971 -0.510 RESID 86 (I): CB 39.188 39.188 42.365 -3.177 RESID 86 (I): H 6.880 6.880 7.838 -0.958 RESID 87 (R): N 128.727 128.727 123.425 5.302 RESID 87 (R): HA 4.797 4.797 4.735 0.062 RESID 87 (R): C 176.501 176.501 174.803 1.698 RESID 87 (R): CA 53.664 53.664 54.906 -1.242 RESID 87 (R): CB 32.011 32.011 33.823 -1.812 RESID 87 (R): H 9.786 9.786 8.417 1.369 RESID 88 (T): N 122.821 122.821 117.592 5.229 RESID 88 (T): HA 4.138 4.138 4.090 0.048 RESID 88 (T): C 173.802 173.802 174.040 -0.238 RESID 88 (T): CA 63.514 63.514 60.908 2.606 RESID 88 (T): CB 68.908 68.908 69.647 -0.739 RESID 88 (T): H 9.421 9.421 8.385 1.036 RESID 89 (V): N 130.400 130.400 126.328 4.072 RESID 89 (V): HA 4.180 4.180 4.100 0.080 RESID 89 (V): CA 61.378 61.378 61.787 -0.409 RESID 89 (V): CB 30.886 30.886 31.394 -0.508 RESID 89 (V): H 8.400 8.400 7.916 0.484 RESID 91 (G): C 173.530 173.530 173.988 -0.458 RESID 91 (G): CA 45.525 45.525 46.013 -0.488 RESID 92 (F): N 119.601 119.601 120.180 -0.579 RESID 92 (F): HA 4.441 4.441 4.634 -0.193 RESID 92 (F): C 174.744 174.744 173.987 0.757 RESID 92 (F): CA 60.054 60.054 58.644 1.410 RESID 92 (F): CB 43.433 43.433 40.324 3.109 RESID 92 (F): H 8.332 8.332 7.796 0.536 RESID 93 (G): N 105.445 105.445 105.285 0.160 RESID 93 (G): C 171.776 171.776 172.869 -1.093 RESID 93 (G): CA 46.715 46.715 44.244 2.471 RESID 93 (G): H 8.377 8.377 7.943 0.434 RESID 94 (Y): N 122.471 122.471 116.277 6.194 RESID 94 (Y): HA 5.430 5.430 4.805 0.625 RESID 94 (Y): C 172.889 172.889 173.926 -1.037 RESID 94 (Y): CA 57.369 57.369 57.763 -0.394 RESID 94 (Y): CB 44.052 44.052 43.994 0.058 RESID 94 (Y): H 8.475 8.475 8.240 0.235 RESID 95 (M): N 118.643 118.643 118.548 0.095 RESID 95 (M): HA 4.890 4.890 4.839 0.051 RESID 95 (M): C 173.438 173.438 173.648 -0.210 RESID 95 (M): CA 54.125 54.125 55.517 -1.392 RESID 95 (M): CB 39.364 39.364 37.168 2.196 RESID 95 (M): H 8.936 8.936 8.425 0.511 RESID 96 (L): N 130.194 130.194 125.494 4.700 RESID 96 (L): HA 5.080 5.080 4.661 0.419 RESID 96 (L): C 174.912 174.912 176.498 -1.586 RESID 96 (L): CA 53.482 53.482 53.774 -0.292 RESID 96 (L): CB 43.756 43.756 42.944 0.812 RESID 96 (L): H 9.848 9.848 8.737 1.111 RESID 97 (A): N 131.168 131.168 128.106 3.062 RESID 97 (A): HA 4.336 4.336 4.209 0.127 RESID 97 (A): C 176.560 176.560 176.941 -0.381 RESID 97 (A): CA 51.895 51.895 51.933 -0.038 RESID 97 (A): CB 20.011 20.011 18.673 1.338 RESID 97 (A): H 8.681 8.681 8.307 0.374 RESID 98 (N): N 118.268 118.268 123.412 -5.144 RESID 98 (N): HA 4.680 4.680 4.506 0.174 RESID 98 (N): C 174.939 174.939 174.476 0.463 RESID 98 (N): CA 52.429 52.429 53.615 -1.186 RESID 98 (N): CB 38.912 38.912 38.603 0.309 RESID 98 (N): H 8.654 8.654 8.214 0.440 RESID 99 (N): N 117.488 117.488 116.184 1.304 RESID 99 (N): HA 4.800 4.800 4.424 0.376 RESID 99 (N): C 174.744 174.744 175.453 -0.709 RESID 99 (N): CA 53.048 53.048 53.678 -0.630 RESID 99 (N): CB 39.039 39.039 37.897 1.142 RESID 99 (N): H 8.131 8.131 8.491 -0.360 RESID 100 (I): N 118.881 118.881 118.854 0.027 RESID 100 (I): HA 4.240 4.240 3.927 0.313 RESID 100 (I): C 175.769 175.769 175.713 0.056 RESID 100 (I): CA 61.004 61.004 63.099 -2.095 RESID 100 (I): CB 38.679 38.679 37.703 0.976 RESID 100 (I): H 8.139 8.139 8.501 -0.362 RESID 101 (D): N 123.516 123.516 113.632 9.884 RESID 101 (D): HA 4.720 4.720 4.541 0.179 RESID 101 (D): C 176.210 176.210 176.113 0.097 RESID 101 (D): CA 54.513 54.513 54.191 0.322 RESID 101 (D): CB 41.221 41.221 40.122 1.099 RESID 101 (D): H 8.426 8.426 8.021 0.405 RESID 102 (T): N 113.358 113.358 113.041 0.317 RESID 102 (T): HA 4.360 4.360 4.252 0.108 RESID 102 (T): C 173.733 173.733 175.328 -1.595 RESID 102 (T): CA 61.477 61.477 62.070 -0.593 RESID 102 (T): CB 69.788 69.788 69.529 0.259 RESID 102 (T): H 8.045 8.045 7.511 0.534 N HA C CA CB H RESID 3 (G): 0.927 ----- 0.977 -0.309 ----- -0.025 RESID 4 (D): 2.836 -0.075 2.493 0.618 -1.572 0.338 RESID 5 (N): -1.063 -0.231 0.890 0.088 -2.558 0.005 RESID 6 (E): 1.508 0.673 1.639 -0.575 -0.564 -0.185 RESID 7 (I): 7.787 -0.225 0.653 0.405 -0.192 0.561 RESID 8 (S): 2.756 0.062 0.442 -0.257 -0.695 0.351 RESID 9 (V): 1.151 -0.105 -0.054 -0.718 1.600 -0.063 RESID 10 (G): 0.084 ----- 0.038 0.869 ----- 0.466 RESID 11 (N): 2.352 -0.293 0.848 0.483 -2.069 0.051 RESID 12 (L): 1.208 0.329 -0.279 -0.481 1.500 0.892 RESID 13 (R): 1.136 0.441 -1.474 -0.172 2.111 0.884 RESID 14 (L): 2.970 0.498 -1.127 -0.398 1.334 0.153 RESID 15 (N): 3.175 0.220 0.299 -0.857 -0.680 0.790 RESID 16 (V): -2.137 -0.040 0.330 -0.929 0.732 0.041 RESID 17 (T): 1.818 0.261 0.290 1.407 -0.249 0.348 RESID 18 (R): -1.075 -0.132 -1.261 0.313 1.200 -0.377 RESID 19 (R): -0.710 0.427 0.114 0.267 -1.793 -0.128 RESID 20 (L): -1.811 -0.042 0.916 -1.139 0.764 -0.409 RESID 21 (V): 0.807 0.081 -0.479 -0.740 -1.158 0.587 RESID 22 (W): 1.834 -0.300 0.174 0.841 -0.295 0.471 RESID 23 (L): 0.346 0.292 0.955 -0.347 0.333 -0.462 RESID 24 (G): 0.360 ----- -0.071 1.698 ----- 0.855 RESID 25 (E): 12.435 0.519 0.726 -1.991 1.412 0.609 RESID 26 (T): 6.356 -0.360 -0.674 1.513 -0.524 0.755 RESID 27 (A): 3.395 0.412 0.919 0.177 -0.969 0.183 RESID 28 (L): -1.184 -0.050 0.406 -1.010 -0.804 0.265 RESID 29 (D): -1.425 -0.213 -0.336 0.322 -1.327 0.227 RESID 30 (L): 1.829 -0.045 2.114 -0.066 -1.091 0.064 RESID 31 (T): 5.657 0.115 -0.831 0.351 -1.348 0.632 RESID 32 (P): ----- 0.225 0.130 0.809 0.214 ----- RESID 33 (K): -0.416 -0.042 -0.794 -0.335 0.671 -0.169 RESID 34 (E): 0.172 -0.427 -0.379 0.620 1.243 -0.499 RESID 35 (Y): -0.863 -0.457 0.566 0.792 -0.306 1.300 RESID 36 (A): 1.132 -0.410 0.875 0.791 -0.437 0.526 RESID 37 (L): -2.310 -0.340 -1.527 -0.231 1.630 -0.232 RESID 38 (L): -2.108 -0.013 0.441 -0.404 0.132 0.407 RESID 39 (S): -2.362 -0.360 -1.029 0.584 5.462 0.646 RESID 40 (R): 0.650 -0.238 0.097 0.335 -1.610 -0.288 RESID 41 (L): -5.855 -0.110 1.954 0.244 0.213 -0.167 RESID 42 (M): 0.862 -0.131 0.346 0.903 0.928 0.358 RESID 43 (M): -1.571 -0.107 -0.047 0.582 -0.009 0.622 RESID 44 (K): 0.600 0.062 0.123 -1.998 -0.838 -0.322 RESID 45 (A): 0.678 -0.054 0.601 1.242 0.257 -0.914 RESID 46 (G): -1.832 ----- -0.921 0.319 ----- 0.249 RESID 47 (S): 0.129 0.250 -1.669 0.609 0.074 1.160 RESID 48 (P): ----- -0.360 -0.343 -0.210 0.904 ----- RESID 49 (V): 0.018 0.084 -0.200 0.448 -0.648 0.337 RESID 50 (H): 2.645 -0.697 1.293 3.130 0.795 -0.067 RESID 51 (R): -0.331 -0.041 -0.523 0.981 0.289 -0.213 RESID 52 (E): 0.550 0.190 0.777 0.827 0.505 3.428 RESID 53 (I): 0.391 0.144 -0.184 -1.173 -0.239 -0.214 RESID 54 (L): -1.175 -0.068 -1.115 -0.303 -0.246 -0.051 RESID 55 (Y): -3.523 0.094 0.685 -0.448 0.028 0.472 RESID 56 (N): -0.410 -0.036 1.064 0.545 0.238 0.024 RESID 57 (D): -1.920 0.171 0.266 0.386 0.231 -0.549 RESID 58 (I): -7.032 0.408 -0.174 0.055 0.732 -0.196 RESID 59 (Y): 4.877 -0.123 0.282 1.841 -1.788 0.204 RESID 60 (S): 2.315 -0.258 0.801 -0.943 0.354 -0.881 RESID 61 (W): 1.307 -0.335 0.280 0.743 0.434 0.294 RESID 62 (D): -2.445 0.467 -0.123 -1.423 0.173 0.146 RESID 63 (N): 0.270 -0.198 0.818 -0.294 -0.806 -0.239 RESID 64 (E): 1.238 -0.001 0.562 -0.732 -0.517 -0.120 RESID 65 (P): ----- -0.121 0.970 1.323 1.223 ----- RESID 66 (A): -2.352 0.338 0.702 -0.188 0.270 0.792 RESID 67 (T): -2.142 0.236 0.624 0.243 -0.679 0.669 RESID 68 (N): -1.120 0.558 0.863 -1.403 0.403 -0.307 RESID 69 (T): -7.006 0.372 0.796 -0.984 0.599 -0.329 RESID 70 (L): 1.663 -0.164 -0.768 0.044 0.271 0.506 RESID 71 (E): -2.052 -0.357 0.995 2.140 -0.251 0.227 RESID 72 (V): 1.248 -0.011 -0.260 -0.214 0.034 0.077 RESID 73 (H): -0.989 0.155 0.272 1.354 2.203 -0.412 RESID 74 (I): -0.322 -0.239 -0.178 -2.535 -2.601 0.669 RESID 75 (H): 0.544 0.086 0.057 -0.307 -1.390 0.263 RESID 76 (N): 0.902 -0.252 0.949 -0.171 -1.323 0.293 RESID 77 (L): -0.276 -0.036 0.231 0.097 1.452 0.347 RESID 78 (R): 0.190 -0.169 -0.005 -0.817 0.932 0.295 RESID 79 (E): -0.519 -0.146 -0.169 -0.068 0.323 -0.024 RESID 80 (K): -1.129 0.111 0.076 0.440 1.302 -0.453 RESID 81 (I): -3.093 0.538 -1.564 -0.642 0.417 0.578 RESID 82 (G): 3.786 ----- 0.713 0.101 ----- -0.410 RESID 83 (K): 3.375 -0.135 0.087 0.795 0.449 0.803 RESID 84 (S): -5.048 0.254 -0.758 -2.708 0.383 0.037 RESID 85 (R): 0.959 0.037 0.546 0.345 0.796 -0.240 RESID 86 (I): -4.657 0.549 0.887 -0.510 -3.177 -0.958 RESID 87 (R): 5.302 0.062 1.698 -1.242 -1.812 1.369 RESID 88 (T): 5.229 0.048 -0.238 2.606 -0.739 1.036 RESID 89 (V): 4.072 0.080 ----- -0.409 -0.508 0.484 RESID 91 (G): ----- ----- -0.458 -0.488 ----- ----- RESID 92 (F): -0.579 -0.193 0.757 1.410 3.109 0.536 RESID 93 (G): 0.160 ----- -1.093 2.471 ----- 0.434 RESID 94 (Y): 6.194 0.625 -1.037 -0.394 0.058 0.235 RESID 95 (M): 0.095 0.051 -0.210 -1.392 2.196 0.511 RESID 96 (L): 4.700 0.419 -1.586 -0.292 0.812 1.111 RESID 97 (A): 3.062 0.127 -0.381 -0.038 1.338 0.374 RESID 98 (N): -5.144 0.174 0.463 -1.186 0.309 0.440 RESID 99 (N): 1.304 0.376 -0.709 -0.630 1.142 -0.360 RESID 100 (I): 0.027 0.313 0.056 -2.095 0.976 -0.362 RESID 101 (D): 9.884 0.179 0.097 0.322 1.099 0.405 RESID 102 (T): 0.317 0.108 -1.595 -0.593 0.259 0.534 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 96 Average Difference: -0.556 +/- 3.144 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 107 Average Difference: -0.079 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 99 Average Difference: -0.128 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 100 Average Difference: -0.022 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 93 Average Difference: -0.139 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 96 Average Difference: -0.232 +/- 0.579 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 122.047 -0.057 RESID 2 (Q): HA 4.337 4.337 4.445 -0.108 RESID 2 (Q): C 176.320 176.320 175.878 0.442 RESID 2 (Q): CA 56.295 56.295 55.710 0.585 RESID 2 (Q): CB 29.270 29.270 27.717 1.553 RESID 2 (Q): H 8.705 8.705 8.397 0.308 RESID 3 (G): N 110.481 110.481 106.954 3.527 RESID 3 (G): C 174.116 174.116 173.419 0.697 RESID 3 (G): CA 45.115 45.115 45.365 -0.250 RESID 3 (G): H 8.540 8.540 7.837 0.703 RESID 4 (D): N 120.750 120.750 119.650 1.100 RESID 4 (D): HA 4.641 4.641 4.251 0.390 RESID 4 (D): C 175.974 175.974 174.309 1.665 RESID 4 (D): CA 54.456 54.456 54.899 -0.443 RESID 4 (D): CB 41.190 41.190 39.910 1.280 RESID 4 (D): H 8.251 8.251 8.389 -0.138 RESID 5 (N): N 118.421 118.421 118.305 0.116 RESID 5 (N): HA 4.761 4.761 4.946 -0.185 RESID 5 (N): C 174.017 174.017 173.067 0.950 RESID 5 (N): CA 53.354 53.354 52.915 0.439 RESID 5 (N): CB 38.936 38.936 40.689 -1.753 RESID 5 (N): H 8.513 8.513 8.183 0.330 RESID 6 (E): N 120.905 120.905 120.531 0.374 RESID 6 (E): HA 5.472 5.472 5.380 0.092 RESID 6 (E): C 175.808 175.808 174.655 1.153 RESID 6 (E): CA 55.095 55.095 55.424 -0.329 RESID 6 (E): CB 33.013 33.013 33.483 -0.470 RESID 6 (E): H 8.116 8.116 8.342 -0.226 RESID 7 (I): N 122.567 122.567 115.133 7.434 RESID 7 (I): HA 4.534 4.534 4.744 -0.210 RESID 7 (I): C 174.653 174.653 173.855 0.798 RESID 7 (I): CA 60.113 60.113 59.852 0.261 RESID 7 (I): CB 41.342 41.342 41.792 -0.450 RESID 7 (I): H 8.966 8.966 8.963 0.003 RESID 8 (S): N 120.446 120.446 117.085 3.361 RESID 8 (S): HA 5.536 5.536 5.562 -0.026 RESID 8 (S): C 174.082 174.082 173.308 0.774 RESID 8 (S): CA 57.050 57.050 57.363 -0.313 RESID 8 (S): CB 65.470 65.470 65.520 -0.050 RESID 8 (S): H 8.773 8.773 8.311 0.462 RESID 9 (V): N 124.896 124.896 123.811 1.085 RESID 9 (V): HA 4.190 4.190 4.425 -0.235 RESID 9 (V): C 176.141 176.141 175.091 1.050 RESID 9 (V): CA 61.298 61.298 61.842 -0.544 RESID 9 (V): CB 33.763 33.763 33.371 0.392 RESID 9 (V): H 8.874 8.874 8.885 -0.011 RESID 10 (G): N 117.992 117.992 117.351 0.641 RESID 10 (G): C 174.785 174.785 174.308 0.477 RESID 10 (G): CA 47.330 47.330 46.797 0.533 RESID 10 (G): H 9.114 9.114 8.752 0.362 RESID 11 (N): N 124.908 124.908 122.713 2.195 RESID 11 (N): HA 4.688 4.688 4.738 -0.050 RESID 11 (N): C 174.765 174.765 174.743 0.022 RESID 11 (N): CA 52.878 52.878 52.671 0.207 RESID 11 (N): CB 37.277 37.277 39.553 -2.276 RESID 11 (N): H 8.609 8.609 8.352 0.257 RESID 12 (L): N 123.550 123.550 123.095 0.455 RESID 12 (L): HA 5.415 5.415 4.977 0.438 RESID 12 (L): C 175.653 175.653 176.001 -0.348 RESID 12 (L): CA 53.937 53.937 54.685 -0.748 RESID 12 (L): CB 44.438 44.438 42.906 1.532 RESID 12 (L): H 8.256 8.256 7.502 0.754 RESID 13 (R): N 124.719 124.719 123.810 0.909 RESID 13 (R): HA 5.227 5.227 4.955 0.272 RESID 13 (R): C 173.394 173.394 174.645 -1.251 RESID 13 (R): CA 55.017 55.017 55.018 -0.001 RESID 13 (R): CB 34.507 34.507 32.891 1.616 RESID 13 (R): H 9.169 9.169 8.311 0.858 RESID 14 (L): N 127.743 127.743 126.638 1.105 RESID 14 (L): HA 5.316 5.316 4.921 0.395 RESID 14 (L): C 174.807 174.807 174.415 0.392 RESID 14 (L): CA 53.816 53.816 53.596 0.220 RESID 14 (L): CB 45.806 45.806 45.230 0.576 RESID 14 (L): H 9.394 9.394 9.263 0.131 RESID 15 (N): N 125.577 125.577 125.869 -0.292 RESID 15 (N): HA 5.407 5.407 5.232 0.175 RESID 15 (N): C 175.621 175.621 175.830 -0.209 RESID 15 (N): CA 52.044 52.044 52.806 -0.762 RESID 15 (N): CB 40.067 40.067 40.235 -0.168 RESID 15 (N): H 9.520 9.520 8.966 0.554 RESID 16 (V): N 123.478 123.478 125.464 -1.986 RESID 16 (V): HA 4.080 4.080 3.936 0.144 RESID 16 (V): C 177.902 177.902 177.217 0.685 RESID 16 (V): CA 64.414 64.414 65.726 -1.312 RESID 16 (V): CB 32.204 32.204 32.123 0.081 RESID 16 (V): H 8.759 8.759 8.355 0.404 RESID 17 (T): N 117.004 117.004 114.622 2.382 RESID 17 (T): HA 4.340 4.340 4.014 0.326 RESID 17 (T): C 176.177 176.177 175.703 0.474 RESID 17 (T): CA 65.922 65.922 65.234 0.688 RESID 17 (T): CB 68.899 68.899 68.978 -0.079 RESID 17 (T): H 8.045 8.045 7.549 0.496 RESID 18 (R): N 117.565 117.565 118.144 -0.579 RESID 18 (R): HA 4.198 4.198 4.356 -0.158 RESID 18 (R): C 174.802 174.802 176.073 -1.271 RESID 18 (R): CA 55.605 55.605 56.525 -0.920 RESID 18 (R): CB 31.225 31.225 30.612 0.613 RESID 18 (R): H 8.035 8.035 8.454 -0.419 RESID 19 (R): N 117.471 117.471 118.456 -0.985 RESID 19 (R): HA 3.914 3.914 3.468 0.446 RESID 19 (R): C 174.359 174.359 174.218 0.141 RESID 19 (R): CA 56.487 56.487 56.647 -0.160 RESID 19 (R): CB 26.248 26.248 27.622 -1.374 RESID 19 (R): H 7.877 7.877 7.856 0.021 RESID 20 (L): N 118.701 118.701 119.138 -0.437 RESID 20 (L): HA 4.530 4.530 4.529 0.001 RESID 20 (L): C 174.619 174.619 174.388 0.231 RESID 20 (L): CA 52.854 52.854 53.574 -0.720 RESID 20 (L): CB 47.247 47.247 46.898 0.349 RESID 20 (L): H 7.565 7.565 8.053 -0.488 RESID 21 (V): N 120.636 120.636 117.708 2.928 RESID 21 (V): HA 5.197 5.197 5.070 0.127 RESID 21 (V): C 174.036 174.036 175.023 -0.987 RESID 21 (V): CA 59.871 59.871 60.761 -0.890 RESID 21 (V): CB 34.448 34.448 34.456 -0.008 RESID 21 (V): H 8.466 8.466 8.239 0.227 RESID 22 (W): N 126.709 126.709 126.732 -0.023 RESID 22 (W): HA 5.130 5.130 5.210 -0.080 RESID 22 (W): C 174.877 174.877 174.948 -0.071 RESID 22 (W): CA 57.067 57.067 56.208 0.859 RESID 22 (W): CB 33.137 33.137 33.183 -0.046 RESID 22 (W): H 9.596 9.596 8.874 0.722 RESID 23 (L): N 123.443 123.443 122.992 0.451 RESID 23 (L): HA 5.034 5.034 4.665 0.369 RESID 23 (L): C 177.552 177.552 176.061 1.491 RESID 23 (L): CA 53.427 53.427 54.189 -0.762 RESID 23 (L): CB 43.922 43.922 44.202 -0.280 RESID 23 (L): H 8.834 8.834 9.211 -0.377 RESID 24 (G): N 117.546 117.546 115.853 1.693 RESID 24 (G): C 174.915 174.915 175.137 -0.222 RESID 24 (G): CA 47.220 47.220 45.689 1.531 RESID 24 (G): H 9.401 9.401 8.561 0.840 RESID 25 (E): N 124.565 124.565 112.923 11.642 RESID 25 (E): HA 4.328 4.328 3.868 0.460 RESID 25 (E): C 176.350 176.350 175.793 0.557 RESID 25 (E): CA 56.400 56.400 58.020 -1.620 RESID 25 (E): CB 29.811 29.811 28.831 0.980 RESID 25 (E): H 9.051 9.051 8.799 0.252 RESID 26 (T): N 117.538 117.538 111.778 5.760 RESID 26 (T): HA 4.305 4.305 4.586 -0.281 RESID 26 (T): C 173.226 173.226 173.872 -0.646 RESID 26 (T): CA 62.118 62.118 60.935 1.183 RESID 26 (T): CB 70.399 70.399 70.458 -0.059 RESID 26 (T): H 8.140 8.140 7.500 0.640 RESID 27 (A): N 131.183 131.183 127.940 3.243 RESID 27 (A): HA 4.090 4.090 3.894 0.196 RESID 27 (A): C 177.483 177.483 176.770 0.713 RESID 27 (A): CA 52.434 52.434 52.065 0.369 RESID 27 (A): CB 17.915 17.915 18.804 -0.889 RESID 27 (A): H 8.937 8.937 8.608 0.329 RESID 28 (L): N 124.160 124.160 125.547 -1.387 RESID 28 (L): HA 4.336 4.336 4.340 -0.004 RESID 28 (L): C 176.114 176.114 176.195 -0.081 RESID 28 (L): CA 53.606 53.606 54.847 -1.241 RESID 28 (L): CB 43.322 43.322 43.512 -0.190 RESID 28 (L): H 8.663 8.663 8.082 0.581 RESID 29 (D): N 124.715 124.715 126.190 -1.475 RESID 29 (D): HA 4.710 4.710 4.873 -0.163 RESID 29 (D): C 174.721 174.721 175.577 -0.856 RESID 29 (D): CA 53.324 53.324 53.663 -0.339 RESID 29 (D): CB 40.336 40.336 40.950 -0.615 RESID 29 (D): H 8.690 8.690 8.459 0.231 RESID 30 (L): N 123.472 123.472 121.066 2.406 RESID 30 (L): HA 4.831 4.831 4.831 0.000 RESID 30 (L): C 177.944 177.944 176.321 1.623 RESID 30 (L): CA 52.937 52.937 52.918 0.019 RESID 30 (L): CB 43.980 43.980 44.788 -0.808 RESID 30 (L): H 7.969 7.969 8.065 -0.096 RESID 31 (T): N 115.969 115.969 110.791 5.178 RESID 31 (T): HA 4.700 4.700 4.417 0.283 RESID 31 (T): C 173.645 173.645 175.205 -1.560 RESID 31 (T): CA 60.704 60.704 60.188 0.516 RESID 31 (T): CB 67.869 67.869 68.888 -1.018 RESID 31 (T): H 8.864 8.864 8.401 0.463 RESID 32 (P): HA 4.280 4.280 4.249 0.031 RESID 32 (P): C 178.657 178.657 178.873 -0.216 RESID 32 (P): CA 66.504 66.504 65.762 0.742 RESID 32 (P): CB 31.979 31.979 31.954 0.025 RESID 33 (K): N 116.417 116.417 117.517 -1.100 RESID 33 (K): HA 3.924 3.924 4.010 -0.086 RESID 33 (K): C 178.084 178.084 179.005 -0.921 RESID 33 (K): CA 59.665 59.665 59.934 -0.269 RESID 33 (K): CB 32.572 32.572 32.030 0.542 RESID 33 (K): H 8.044 8.044 8.512 -0.468 RESID 34 (E): N 118.272 118.272 118.828 -0.556 RESID 34 (E): HA 3.620 3.620 4.022 -0.402 RESID 34 (E): C 178.512 178.512 178.761 -0.249 RESID 34 (E): CA 59.544 59.544 59.172 0.372 RESID 34 (E): CB 30.521 30.521 29.384 1.137 RESID 34 (E): H 7.376 7.376 8.119 -0.743 RESID 35 (Y): N 118.351 118.351 120.026 -1.675 RESID 35 (Y): HA 3.697 3.697 4.102 -0.405 RESID 35 (Y): C 177.597 177.597 176.794 0.803 RESID 35 (Y): CA 62.301 62.301 61.160 1.141 RESID 35 (Y): CB 37.934 37.934 38.067 -0.133 RESID 35 (Y): H 8.950 8.950 7.519 1.431 RESID 36 (A): N 123.913 123.913 122.054 1.859 RESID 36 (A): HA 3.743 3.743 4.105 -0.362 RESID 36 (A): C 180.061 180.061 179.471 0.590 RESID 36 (A): CA 55.413 55.413 55.083 0.330 RESID 36 (A): CB 18.062 18.062 18.079 -0.017 RESID 36 (A): H 8.147 8.147 7.695 0.452 RESID 37 (L): N 116.924 116.924 119.732 -2.808 RESID 37 (L): HA 3.910 3.910 4.225 -0.315 RESID 37 (L): C 177.760 177.760 179.141 -1.381 RESID 37 (L): CA 57.336 57.336 58.039 -0.703 RESID 37 (L): CB 43.043 43.043 41.512 1.531 RESID 37 (L): H 7.651 7.651 7.516 0.135 RESID 38 (L): N 118.232 118.232 120.211 -1.979 RESID 38 (L): HA 3.870 3.870 3.794 0.076 RESID 38 (L): C 178.524 178.524 178.465 0.059 RESID 38 (L): CA 57.397 57.397 58.461 -1.064 RESID 38 (L): CB 41.129 41.129 41.319 -0.190 RESID 38 (L): H 8.550 8.550 8.731 -0.181 RESID 39 (S): N 113.045 113.045 113.653 -0.608 RESID 39 (S): HA 3.700 3.700 4.034 -0.334 RESID 39 (S): C 175.854 175.854 176.694 -0.840 RESID 39 (S): CA 62.126 62.126 61.747 0.379 RESID 39 (S): CB 68.227 68.227 62.895 5.332 RESID 39 (S): H 8.540 8.540 8.181 0.359 RESID 40 (R): N 121.521 121.521 121.000 0.521 RESID 40 (R): HA 4.010 4.010 4.181 -0.171 RESID 40 (R): C 178.731 178.731 178.636 0.095 RESID 40 (R): CA 58.311 58.311 58.209 0.103 RESID 40 (R): CB 28.525 28.525 29.821 -1.296 RESID 40 (R): H 7.112 7.112 7.462 -0.350 RESID 41 (L): N 115.939 115.939 120.726 -4.787 RESID 41 (L): HA 3.992 3.992 3.902 0.090 RESID 41 (L): C 180.049 180.049 178.721 1.328 RESID 41 (L): CA 57.836 57.836 58.120 -0.284 RESID 41 (L): CB 42.016 42.016 41.880 0.136 RESID 41 (L): H 7.960 7.960 8.137 -0.177 RESID 42 (M): N 116.335 116.335 116.998 -0.663 RESID 42 (M): HA 3.877 3.877 4.169 -0.292 RESID 42 (M): C 178.748 178.748 178.562 0.186 RESID 42 (M): CA 59.530 59.530 56.953 2.577 RESID 42 (M): CB 33.449 33.449 32.611 0.838 RESID 42 (M): H 8.825 8.825 8.396 0.429 RESID 43 (M): N 119.000 119.000 119.611 -0.611 RESID 43 (M): HA 4.137 4.137 4.169 -0.032 RESID 43 (M): C 176.813 176.813 176.840 -0.027 RESID 43 (M): CA 58.405 58.405 58.019 0.386 RESID 43 (M): CB 32.382 32.382 32.769 -0.387 RESID 43 (M): H 8.250 8.250 7.547 0.703 RESID 44 (K): N 117.715 117.715 116.540 1.175 RESID 44 (K): HA 4.631 4.631 4.582 0.049 RESID 44 (K): C 175.226 175.226 174.723 0.503 RESID 44 (K): CA 52.826 52.826 54.836 -2.010 RESID 44 (K): CB 31.471 31.471 32.820 -1.349 RESID 44 (K): H 7.088 7.088 7.398 -0.310 RESID 45 (A): N 122.613 122.613 121.961 0.652 RESID 45 (A): HA 4.319 4.319 4.305 0.014 RESID 45 (A): C 178.994 178.994 178.276 0.718 RESID 45 (A): CA 54.674 54.674 53.550 1.124 RESID 45 (A): CB 19.397 19.397 19.095 0.302 RESID 45 (A): H 6.952 6.952 7.728 -0.776 RESID 46 (G): N 109.561 109.561 110.485 -0.924 RESID 46 (G): C 173.547 173.547 174.252 -0.705 RESID 46 (G): CA 45.466 45.466 44.998 0.468 RESID 46 (G): H 8.944 8.944 8.585 0.359 RESID 47 (S): N 116.886 116.886 116.708 0.178 RESID 47 (S): HA 5.130 5.130 4.948 0.182 RESID 47 (S): C 170.481 170.481 172.118 -1.637 RESID 47 (S): CA 55.988 55.988 55.146 0.842 RESID 47 (S): CB 65.098 65.098 64.705 0.393 RESID 47 (S): H 8.759 8.759 7.570 1.189 RESID 48 (P): HA 4.418 4.418 4.721 -0.303 RESID 48 (P): C 175.854 175.854 176.181 -0.327 RESID 48 (P): CA 62.446 62.446 62.630 -0.184 RESID 48 (P): CB 32.909 32.909 31.855 1.054 RESID 49 (V): N 124.173 124.173 124.432 -0.259 RESID 49 (V): HA 4.411 4.411 4.200 0.211 RESID 49 (V): C 175.186 175.186 175.726 -0.540 RESID 49 (V): CA 61.459 61.459 60.950 0.509 RESID 49 (V): CB 33.496 33.496 33.629 -0.133 RESID 49 (V): H 9.235 9.235 8.672 0.563 RESID 50 (H): N 128.035 128.035 125.953 2.082 RESID 50 (H): HA 3.570 3.570 4.122 -0.552 RESID 50 (H): C 177.130 177.130 176.570 0.560 RESID 50 (H): CA 58.453 58.453 55.627 2.826 RESID 50 (H): CB 31.542 31.542 30.249 1.293 RESID 50 (H): H 8.791 8.791 8.723 0.068 RESID 51 (R): N 125.631 125.631 126.097 -0.466 RESID 51 (R): HA 3.880 3.880 3.888 -0.008 RESID 51 (R): C 176.786 176.786 177.609 -0.823 RESID 51 (R): CA 60.079 60.079 59.259 0.820 RESID 51 (R): CB 30.150 30.150 29.690 0.460 RESID 51 (R): H 8.544 8.544 8.346 0.198 RESID 52 (E): N 120.964 120.964 119.762 1.202 RESID 52 (E): HA 4.080 4.080 3.793 0.287 RESID 52 (E): C 179.334 179.334 178.564 0.770 RESID 52 (E): CA 59.769 59.769 58.758 1.011 RESID 52 (E): CB 29.228 29.228 28.863 0.365 RESID 52 (E): H 10.831 10.831 7.588 3.243 RESID 53 (I): N 119.337 119.337 119.443 -0.106 RESID 53 (I): HA 3.871 3.871 3.703 0.168 RESID 53 (I): C 178.080 178.080 178.178 -0.098 RESID 53 (I): CA 63.110 63.110 64.618 -1.508 RESID 53 (I): CB 37.496 37.496 37.630 -0.134 RESID 53 (I): H 7.239 7.239 7.668 -0.429 RESID 54 (L): N 118.502 118.502 118.375 0.127 RESID 54 (L): HA 4.160 4.160 4.317 -0.157 RESID 54 (L): C 178.676 178.676 179.330 -0.654 RESID 54 (L): CA 57.074 57.074 57.272 -0.198 RESID 54 (L): CB 41.323 41.323 41.590 -0.267 RESID 54 (L): H 7.198 7.198 7.340 -0.142 RESID 55 (Y): N 117.114 117.114 118.937 -1.823 RESID 55 (Y): HA 4.135 4.135 4.341 -0.206 RESID 55 (Y): C 177.987 177.987 178.042 -0.055 RESID 55 (Y): CA 61.137 61.137 59.710 1.427 RESID 55 (Y): CB 38.107 38.107 37.877 0.230 RESID 55 (Y): H 8.872 8.872 7.921 0.951 RESID 56 (N): N 116.720 116.720 115.997 0.723 RESID 56 (N): HA 4.485 4.485 4.622 -0.137 RESID 56 (N): C 177.439 177.439 175.881 1.558 RESID 56 (N): CA 56.013 56.013 55.919 0.094 RESID 56 (N): CB 38.290 38.290 38.242 0.048 RESID 56 (N): H 7.796 7.796 8.058 -0.262 RESID 57 (D): N 118.532 118.532 120.084 -1.552 RESID 57 (D): HA 4.540 4.540 4.424 0.116 RESID 57 (D): C 177.886 177.886 177.110 0.776 RESID 57 (D): CA 57.086 57.086 56.769 0.317 RESID 57 (D): CB 40.880 40.880 41.171 -0.291 RESID 57 (D): H 7.842 7.842 7.710 0.132 RESID 58 (I): N 109.975 109.975 115.997 -6.022 RESID 58 (I): HA 4.300 4.300 3.942 0.358 RESID 58 (I): C 175.916 175.916 174.056 1.860 RESID 58 (I): CA 61.340 61.340 60.704 0.636 RESID 58 (I): CB 38.830 38.830 38.829 0.001 RESID 58 (I): H 7.277 7.277 7.314 -0.037 RESID 59 (Y): N 122.761 122.761 119.506 3.255 RESID 59 (Y): HA 4.296 4.296 4.747 -0.451 RESID 59 (Y): C 176.037 176.037 175.410 0.627 RESID 59 (Y): CA 59.170 59.170 57.547 1.623 RESID 59 (Y): CB 38.277 38.277 39.323 -1.046 RESID 59 (Y): H 7.788 7.788 8.077 -0.289 RESID 60 (S): N 117.350 117.350 118.107 -0.757 RESID 60 (S): HA 4.292 4.292 4.425 -0.133 RESID 60 (S): C 174.206 174.206 175.439 -1.233 RESID 60 (S): CA 57.976 57.976 58.714 -0.738 RESID 60 (S): CB 63.884 63.884 63.056 0.828 RESID 60 (S): H 7.721 7.721 8.495 -0.774 RESID 61 (W): N 122.170 122.170 120.607 1.563 RESID 61 (W): HA 4.477 4.477 4.480 -0.003 RESID 61 (W): C 175.798 175.798 175.944 -0.146 RESID 61 (W): CA 57.863 57.863 57.825 0.038 RESID 61 (W): CB 28.826 28.826 29.492 -0.666 RESID 61 (W): H 7.990 7.990 7.461 0.529 RESID 62 (D): N 119.118 119.118 117.072 2.046 RESID 62 (D): HA 4.440 4.440 4.356 0.084 RESID 62 (D): C 175.559 175.559 176.883 -1.324 RESID 62 (D): CA 53.811 53.811 55.378 -1.567 RESID 62 (D): CB 40.716 40.716 40.813 -0.097 RESID 62 (D): H 7.900 7.900 8.266 -0.366 RESID 63 (N): N 117.586 117.586 117.344 0.242 RESID 63 (N): HA 4.546 4.546 4.463 0.083 RESID 63 (N): C 174.737 174.737 175.385 -0.648 RESID 63 (N): CA 53.158 53.158 54.585 -1.427 RESID 63 (N): CB 38.743 38.743 38.387 0.356 RESID 63 (N): H 8.080 8.080 8.404 -0.324 RESID 64 (E): N 121.831 121.831 120.271 1.560 RESID 64 (E): HA 4.580 4.580 4.328 0.252 RESID 64 (E): C 174.706 174.706 174.315 0.391 RESID 64 (E): CA 54.760 54.760 55.890 -1.130 RESID 64 (E): CB 29.829 29.829 28.985 0.845 RESID 64 (E): H 8.224 8.224 8.604 -0.380 RESID 65 (P): HA 4.394 4.394 4.355 0.039 RESID 65 (P): C 177.312 177.312 176.428 0.884 RESID 65 (P): CA 63.824 63.824 63.172 0.652 RESID 65 (P): CB 31.871 31.871 32.289 -0.418 RESID 66 (A): N 122.755 122.755 125.559 -2.804 RESID 66 (A): HA 4.350 4.350 4.194 0.156 RESID 66 (A): C 178.352 178.352 177.820 0.532 RESID 66 (A): CA 52.848 52.848 53.410 -0.562 RESID 66 (A): CB 19.086 19.086 19.040 0.046 RESID 66 (A): H 8.465 8.465 8.327 0.138 RESID 67 (T): N 111.079 111.079 112.022 -0.943 RESID 67 (T): HA 4.287 4.287 4.239 0.048 RESID 67 (T): C 175.040 175.040 174.052 0.988 RESID 67 (T): CA 62.505 62.505 61.267 1.238 RESID 67 (T): CB 69.187 69.187 69.343 -0.156 RESID 67 (T): H 8.002 8.002 7.562 0.440 RESID 68 (N): N 120.768 120.768 123.552 -2.784 RESID 68 (N): HA 4.979 4.979 4.663 0.316 RESID 68 (N): C 175.250 175.250 174.932 0.318 RESID 68 (N): CA 53.036 53.036 54.447 -1.411 RESID 68 (N): CB 38.678 38.678 38.504 0.174 RESID 68 (N): H 8.280 8.280 8.596 -0.316 RESID 69 (T): N 112.288 112.288 116.747 -4.459 RESID 69 (T): HA 4.480 4.480 4.364 0.116 RESID 69 (T): C 175.830 175.830 175.083 0.747 RESID 69 (T): CA 62.328 62.328 63.290 -0.962 RESID 69 (T): CB 69.927 69.927 69.508 0.419 RESID 69 (T): H 7.691 7.691 8.204 -0.513 RESID 70 (L): N 123.384 123.384 122.332 1.052 RESID 70 (L): HA 4.080 4.080 3.669 0.411 RESID 70 (L): C 177.457 177.457 178.270 -0.813 RESID 70 (L): CA 58.608 58.608 57.855 0.753 RESID 70 (L): CB 41.494 41.494 41.491 0.003 RESID 70 (L): H 8.843 8.843 8.486 0.357 RESID 71 (E): N 116.878 116.878 118.082 -1.204 RESID 71 (E): HA 3.705 3.705 4.040 -0.335 RESID 71 (E): C 179.305 179.305 178.762 0.543 RESID 71 (E): CA 61.171 61.171 59.389 1.782 RESID 71 (E): CB 28.828 28.828 29.275 -0.447 RESID 71 (E): H 8.652 8.652 8.738 -0.086 RESID 72 (V): N 121.419 121.419 118.797 2.622 RESID 72 (V): HA 3.685 3.685 3.772 -0.087 RESID 72 (V): C 177.680 177.680 177.629 0.051 RESID 72 (V): CA 66.111 66.111 66.407 -0.296 RESID 72 (V): CB 31.467 31.467 31.866 -0.399 RESID 72 (V): H 7.559 7.559 7.741 -0.182 RESID 73 (H): N 118.272 118.272 119.477 -1.205 RESID 73 (H): HA 4.460 4.460 4.208 0.252 RESID 73 (H): C 178.616 178.616 178.048 0.568 RESID 73 (H): CA 60.206 60.206 59.495 0.711 RESID 73 (H): CB 31.269 31.269 29.724 1.545 RESID 73 (H): H 7.420 7.420 7.600 -0.180 RESID 74 (I): N 118.940 118.940 119.907 -0.967 RESID 74 (I): HA 3.570 3.570 3.652 -0.082 RESID 74 (I): C 177.819 177.819 177.587 0.232 RESID 74 (I): CA 61.943 61.943 65.540 -3.597 RESID 74 (I): CB 34.275 34.275 37.727 -3.452 RESID 74 (I): H 8.515 8.515 8.001 0.514 RESID 75 (H): N 120.484 120.484 119.766 0.718 RESID 75 (H): HA 4.270 4.270 4.200 0.070 RESID 75 (H): C 177.445 177.445 177.231 0.214 RESID 75 (H): CA 60.116 60.116 58.994 1.122 RESID 75 (H): CB 28.812 28.812 29.370 -0.558 RESID 75 (H): H 8.189 8.189 7.925 0.264 RESID 76 (N): N 119.098 119.098 117.738 1.360 RESID 76 (N): HA 4.389 4.389 4.523 -0.134 RESID 76 (N): C 178.615 178.615 177.704 0.911 RESID 76 (N): CA 55.505 55.505 55.591 -0.086 RESID 76 (N): CB 37.309 37.309 38.825 -1.516 RESID 76 (N): H 8.456 8.456 7.904 0.552 RESID 77 (L): N 120.517 120.517 121.337 -0.820 RESID 77 (L): HA 3.951 3.951 4.141 -0.190 RESID 77 (L): C 178.945 178.945 178.055 0.890 RESID 77 (L): CA 57.996 57.996 57.482 0.514 RESID 77 (L): CB 43.106 43.106 41.436 1.670 RESID 77 (L): H 8.579 8.579 8.408 0.171 RESID 78 (R): N 119.521 119.521 120.086 -0.565 RESID 78 (R): HA 3.660 3.660 3.820 -0.160 RESID 78 (R): C 178.766 178.766 178.274 0.492 RESID 78 (R): CA 59.435 59.435 60.106 -0.671 RESID 78 (R): CB 30.834 30.834 30.297 0.537 RESID 78 (R): H 8.687 8.687 8.918 -0.231 RESID 79 (E): N 116.882 116.882 117.038 -0.156 RESID 79 (E): HA 3.929 3.929 4.140 -0.211 RESID 79 (E): C 178.226 178.226 178.595 -0.369 RESID 79 (E): CA 58.666 58.666 58.818 -0.152 RESID 79 (E): CB 29.551 29.551 28.932 0.619 RESID 79 (E): H 7.717 7.717 7.911 -0.194 RESID 80 (K): N 116.574 116.574 118.570 -1.996 RESID 80 (K): HA 4.252 4.252 4.094 0.158 RESID 80 (K): C 178.413 178.413 178.518 -0.105 RESID 80 (K): CA 59.061 59.061 58.773 0.288 RESID 80 (K): CB 34.438 34.438 32.612 1.826 RESID 80 (K): H 7.419 7.419 7.379 0.040 RESID 81 (I): N 108.393 108.393 111.127 -2.734 RESID 81 (I): HA 4.684 4.684 4.027 0.657 RESID 81 (I): C 174.986 174.986 176.528 -1.542 RESID 81 (I): CA 61.146 61.146 61.950 -0.804 RESID 81 (I): CB 39.212 39.212 38.520 0.692 RESID 81 (I): H 8.162 8.162 7.619 0.543 RESID 82 (G): N 113.636 113.636 109.715 3.921 RESID 82 (G): C 175.419 175.419 175.053 0.366 RESID 82 (G): CA 44.856 44.856 44.858 -0.001 RESID 82 (G): H 7.852 7.852 7.829 0.023 RESID 83 (K): N 125.732 125.732 121.807 3.925 RESID 83 (K): HA 3.730 3.730 3.940 -0.210 RESID 83 (K): C 178.177 178.177 178.348 -0.171 RESID 83 (K): CA 59.922 59.922 59.047 0.875 RESID 83 (K): CB 32.366 32.366 31.930 0.436 RESID 83 (K): H 8.511 8.511 7.930 0.581 RESID 84 (S): N 110.852 110.852 116.888 -6.036 RESID 84 (S): HA 4.346 4.346 4.158 0.188 RESID 84 (S): C 175.008 175.008 175.950 -0.942 RESID 84 (S): CA 58.935 58.935 61.328 -2.393 RESID 84 (S): CB 63.140 63.140 62.463 0.677 RESID 84 (S): H 8.438 8.438 8.371 0.067 RESID 85 (R): N 118.561 118.561 117.535 1.026 RESID 85 (R): HA 4.230 4.230 4.408 -0.178 RESID 85 (R): C 176.208 176.208 175.420 0.788 RESID 85 (R): CA 57.156 57.156 55.668 1.488 RESID 85 (R): CB 30.388 30.388 30.131 0.257 RESID 85 (R): H 7.656 7.656 7.821 -0.165 RESID 86 (I): N 113.200 113.200 117.821 -4.621 RESID 86 (I): HA 4.895 4.895 4.272 0.623 RESID 86 (I): C 175.573 175.573 174.733 0.840 RESID 86 (I): CA 59.461 59.461 59.951 -0.490 RESID 86 (I): CB 39.188 39.188 41.758 -2.570 RESID 86 (I): H 6.880 6.880 7.817 -0.937 RESID 87 (R): N 128.727 128.727 124.103 4.624 RESID 87 (R): HA 4.797 4.797 4.735 0.062 RESID 87 (R): C 176.501 176.501 175.314 1.187 RESID 87 (R): CA 53.664 53.664 54.530 -0.866 RESID 87 (R): CB 32.011 32.011 31.595 0.416 RESID 87 (R): H 9.786 9.786 8.838 0.948 RESID 88 (T): N 122.821 122.821 115.824 6.997 RESID 88 (T): HA 4.138 4.138 4.071 0.067 RESID 88 (T): C 173.802 173.802 174.528 -0.726 RESID 88 (T): CA 63.514 63.514 62.417 1.097 RESID 88 (T): CB 68.908 68.908 69.309 -0.401 RESID 88 (T): H 9.421 9.421 8.509 0.912 RESID 89 (V): N 130.400 130.400 126.381 4.019 RESID 89 (V): HA 4.180 4.180 4.055 0.125 RESID 89 (V): CA 61.378 61.378 61.124 0.254 RESID 89 (V): CB 30.886 30.886 32.166 -1.280 RESID 89 (V): H 8.400 8.400 7.604 0.796 RESID 91 (G): C 173.530 173.530 173.935 -0.405 RESID 91 (G): CA 45.525 45.525 46.141 -0.616 RESID 92 (F): N 119.601 119.601 119.256 0.345 RESID 92 (F): HA 4.441 4.441 4.846 -0.405 RESID 92 (F): C 174.744 174.744 173.527 1.217 RESID 92 (F): CA 60.054 60.054 56.732 3.322 RESID 92 (F): CB 43.433 43.433 39.487 3.946 RESID 92 (F): H 8.332 8.332 7.869 0.463 RESID 93 (G): N 105.445 105.445 107.650 -2.205 RESID 93 (G): C 171.776 171.776 171.380 0.396 RESID 93 (G): CA 46.715 46.715 45.523 1.192 RESID 93 (G): H 8.377 8.377 7.217 1.160 RESID 94 (Y): N 122.471 122.471 116.682 5.789 RESID 94 (Y): HA 5.430 5.430 4.758 0.672 RESID 94 (Y): C 172.889 172.889 173.669 -0.780 RESID 94 (Y): CA 57.369 57.369 57.542 -0.173 RESID 94 (Y): CB 44.052 44.052 44.035 0.016 RESID 94 (Y): H 8.475 8.475 7.857 0.618 RESID 95 (M): N 118.643 118.643 118.551 0.092 RESID 95 (M): HA 4.890 4.890 4.794 0.096 RESID 95 (M): C 173.438 173.438 173.698 -0.260 RESID 95 (M): CA 54.125 54.125 55.442 -1.317 RESID 95 (M): CB 39.364 39.364 36.620 2.744 RESID 95 (M): H 8.936 8.936 8.396 0.540 RESID 96 (L): N 130.194 130.194 125.468 4.726 RESID 96 (L): HA 5.080 5.080 4.494 0.586 RESID 96 (L): C 174.912 174.912 176.143 -1.231 RESID 96 (L): CA 53.482 53.482 54.295 -0.813 RESID 96 (L): CB 43.756 43.756 42.689 1.067 RESID 96 (L): H 9.848 9.848 8.796 1.052 RESID 97 (A): N 131.168 131.168 126.464 4.704 RESID 97 (A): HA 4.336 4.336 4.256 0.080 RESID 97 (A): C 176.560 176.560 176.446 0.114 RESID 97 (A): CA 51.895 51.895 51.870 0.025 RESID 97 (A): CB 20.011 20.011 18.840 1.171 RESID 97 (A): H 8.681 8.681 8.393 0.288 RESID 98 (N): N 118.268 118.268 123.412 -5.144 RESID 98 (N): HA 4.680 4.680 4.485 0.195 RESID 98 (N): C 174.939 174.939 174.812 0.127 RESID 98 (N): CA 52.429 52.429 52.928 -0.499 RESID 98 (N): CB 38.912 38.912 39.046 -0.134 RESID 98 (N): H 8.654 8.654 8.058 0.596 RESID 99 (N): N 117.488 117.488 117.681 -0.193 RESID 99 (N): HA 4.800 4.800 4.419 0.381 RESID 99 (N): C 174.744 174.744 175.293 -0.549 RESID 99 (N): CA 53.048 53.048 53.916 -0.868 RESID 99 (N): CB 39.039 39.039 38.000 1.039 RESID 99 (N): H 8.131 8.131 8.669 -0.538 RESID 100 (I): N 118.881 118.881 121.607 -2.726 RESID 100 (I): HA 4.240 4.240 3.981 0.259 RESID 100 (I): C 175.769 175.769 176.875 -1.106 RESID 100 (I): CA 61.004 61.004 62.644 -1.640 RESID 100 (I): CB 38.679 38.679 36.430 2.249 RESID 100 (I): H 8.139 8.139 8.829 -0.690 RESID 101 (D): N 123.516 123.516 117.007 6.509 RESID 101 (D): HA 4.720 4.720 4.555 0.165 RESID 101 (D): C 176.210 176.210 176.507 -0.297 RESID 101 (D): CA 54.513 54.513 54.787 -0.274 RESID 101 (D): CB 41.221 41.221 40.988 0.233 RESID 101 (D): H 8.426 8.426 8.261 0.166 RESID 102 (T): N 113.358 113.358 114.683 -1.325 RESID 102 (T): HA 4.360 4.360 4.386 -0.026 RESID 102 (T): C 173.733 173.733 172.109 1.624 RESID 102 (T): CA 61.477 61.477 61.920 -0.443 RESID 102 (T): CB 69.788 69.788 70.386 -0.598 RESID 102 (T): H 8.045 8.045 7.581 0.464 N HA C CA CB H RESID 3 (G): 3.527 ----- 0.697 -0.250 ----- 0.703 RESID 4 (D): 1.100 0.390 1.665 -0.443 1.280 -0.138 RESID 5 (N): 0.116 -0.185 0.950 0.439 -1.753 0.330 RESID 6 (E): 0.374 0.092 1.153 -0.329 -0.470 -0.226 RESID 7 (I): 7.434 -0.210 0.798 0.261 -0.450 0.003 RESID 8 (S): 3.361 -0.026 0.774 -0.313 -0.050 0.462 RESID 9 (V): 1.085 -0.235 1.050 -0.544 0.392 -0.011 RESID 10 (G): 0.641 ----- 0.477 0.533 ----- 0.362 RESID 11 (N): 2.195 -0.050 0.022 0.207 -2.276 0.257 RESID 12 (L): 0.455 0.438 -0.348 -0.748 1.532 0.754 RESID 13 (R): 0.909 0.272 -1.251 -0.001 1.616 0.858 RESID 14 (L): 1.105 0.395 0.392 0.220 0.576 0.131 RESID 15 (N): -0.292 0.175 -0.209 -0.762 -0.168 0.554 RESID 16 (V): -1.986 0.144 0.685 -1.312 0.081 0.404 RESID 17 (T): 2.382 0.326 0.474 0.688 -0.079 0.496 RESID 18 (R): -0.579 -0.158 -1.271 -0.920 0.613 -0.419 RESID 19 (R): -0.985 0.446 0.141 -0.160 -1.374 0.021 RESID 20 (L): -0.437 0.001 0.231 -0.720 0.349 -0.488 RESID 21 (V): 2.928 0.127 -0.987 -0.890 -0.008 0.227 RESID 22 (W): -0.023 -0.080 -0.071 0.859 -0.046 0.722 RESID 23 (L): 0.451 0.369 1.491 -0.762 -0.280 -0.377 RESID 24 (G): 1.693 ----- -0.222 1.531 ----- 0.840 RESID 25 (E): 11.642 0.460 0.557 -1.620 0.980 0.252 RESID 26 (T): 5.760 -0.281 -0.646 1.183 -0.059 0.640 RESID 27 (A): 3.243 0.196 0.713 0.369 -0.889 0.329 RESID 28 (L): -1.387 -0.004 -0.081 -1.241 -0.190 0.581 RESID 29 (D): -1.475 -0.163 -0.856 -0.339 -0.615 0.231 RESID 30 (L): 2.406 0.000 1.623 0.019 -0.808 -0.096 RESID 31 (T): 5.178 0.283 -1.560 0.516 -1.018 0.463 RESID 32 (P): ----- 0.031 -0.216 0.742 0.025 ----- RESID 33 (K): -1.100 -0.086 -0.921 -0.269 0.542 -0.468 RESID 34 (E): -0.556 -0.402 -0.249 0.372 1.137 -0.743 RESID 35 (Y): -1.675 -0.405 0.803 1.141 -0.133 1.431 RESID 36 (A): 1.859 -0.362 0.590 0.330 -0.017 0.452 RESID 37 (L): -2.808 -0.315 -1.381 -0.703 1.531 0.135 RESID 38 (L): -1.979 0.076 0.059 -1.064 -0.190 -0.181 RESID 39 (S): -0.608 -0.334 -0.840 0.379 5.332 0.359 RESID 40 (R): 0.521 -0.171 0.095 0.103 -1.296 -0.350 RESID 41 (L): -4.787 0.090 1.328 -0.284 0.136 -0.177 RESID 42 (M): -0.663 -0.292 0.186 2.577 0.838 0.429 RESID 43 (M): -0.611 -0.032 -0.027 0.386 -0.387 0.703 RESID 44 (K): 1.175 0.049 0.503 -2.010 -1.349 -0.310 RESID 45 (A): 0.652 0.014 0.718 1.124 0.302 -0.776 RESID 46 (G): -0.924 ----- -0.705 0.468 ----- 0.359 RESID 47 (S): 0.178 0.182 -1.637 0.842 0.393 1.189 RESID 48 (P): ----- -0.303 -0.327 -0.184 1.054 ----- RESID 49 (V): -0.259 0.211 -0.540 0.509 -0.133 0.563 RESID 50 (H): 2.082 -0.552 0.560 2.826 1.293 0.068 RESID 51 (R): -0.466 -0.008 -0.823 0.820 0.460 0.198 RESID 52 (E): 1.202 0.287 0.770 1.011 0.365 3.243 RESID 53 (I): -0.106 0.168 -0.098 -1.508 -0.134 -0.429 RESID 54 (L): 0.127 -0.157 -0.654 -0.198 -0.267 -0.142 RESID 55 (Y): -1.823 -0.206 -0.055 1.427 0.230 0.951 RESID 56 (N): 0.723 -0.137 1.558 0.094 0.048 -0.262 RESID 57 (D): -1.552 0.116 0.776 0.317 -0.291 0.132 RESID 58 (I): -6.022 0.358 1.860 0.636 0.001 -0.037 RESID 59 (Y): 3.255 -0.451 0.627 1.623 -1.046 -0.289 RESID 60 (S): -0.757 -0.133 -1.233 -0.738 0.828 -0.774 RESID 61 (W): 1.563 -0.003 -0.146 0.038 -0.666 0.529 RESID 62 (D): 2.046 0.084 -1.324 -1.567 -0.097 -0.366 RESID 63 (N): 0.242 0.083 -0.648 -1.427 0.356 -0.324 RESID 64 (E): 1.560 0.252 0.391 -1.130 0.845 -0.380 RESID 65 (P): ----- 0.039 0.884 0.652 -0.418 ----- RESID 66 (A): -2.804 0.156 0.532 -0.562 0.046 0.138 RESID 67 (T): -0.943 0.048 0.988 1.238 -0.156 0.440 RESID 68 (N): -2.784 0.316 0.318 -1.411 0.174 -0.316 RESID 69 (T): -4.459 0.116 0.747 -0.962 0.419 -0.513 RESID 70 (L): 1.052 0.411 -0.813 0.753 0.003 0.357 RESID 71 (E): -1.204 -0.335 0.543 1.782 -0.447 -0.086 RESID 72 (V): 2.622 -0.087 0.051 -0.296 -0.399 -0.182 RESID 73 (H): -1.205 0.252 0.568 0.711 1.545 -0.180 RESID 74 (I): -0.967 -0.082 0.232 -3.597 -3.452 0.514 RESID 75 (H): 0.718 0.070 0.214 1.122 -0.558 0.264 RESID 76 (N): 1.360 -0.134 0.911 -0.086 -1.516 0.552 RESID 77 (L): -0.820 -0.190 0.890 0.514 1.670 0.171 RESID 78 (R): -0.565 -0.160 0.492 -0.671 0.537 -0.231 RESID 79 (E): -0.156 -0.211 -0.369 -0.152 0.619 -0.194 RESID 80 (K): -1.996 0.158 -0.105 0.288 1.826 0.040 RESID 81 (I): -2.734 0.657 -1.542 -0.804 0.692 0.543 RESID 82 (G): 3.921 ----- 0.366 -0.001 ----- 0.023 RESID 83 (K): 3.925 -0.210 -0.171 0.875 0.436 0.581 RESID 84 (S): -6.036 0.188 -0.942 -2.393 0.677 0.067 RESID 85 (R): 1.026 -0.178 0.788 1.488 0.257 -0.165 RESID 86 (I): -4.621 0.623 0.840 -0.490 -2.570 -0.937 RESID 87 (R): 4.624 0.062 1.187 -0.866 0.416 0.948 RESID 88 (T): 6.997 0.067 -0.726 1.097 -0.401 0.912 RESID 89 (V): 4.019 0.125 ----- 0.254 -1.280 0.796 RESID 91 (G): ----- ----- -0.405 -0.616 ----- ----- RESID 92 (F): 0.345 -0.405 1.217 3.322 3.946 0.463 RESID 93 (G): -2.205 ----- 0.396 1.192 ----- 1.160 RESID 94 (Y): 5.789 0.672 -0.780 -0.173 0.016 0.618 RESID 95 (M): 0.092 0.096 -0.260 -1.317 2.744 0.540 RESID 96 (L): 4.726 0.586 -1.231 -0.813 1.067 1.052 RESID 97 (A): 4.704 0.080 0.114 0.025 1.171 0.288 RESID 98 (N): -5.144 0.195 0.127 -0.499 -0.134 0.596 RESID 99 (N): -0.193 0.381 -0.549 -0.868 1.039 -0.538 RESID 100 (I): -2.726 0.259 -1.106 -1.640 2.249 -0.690 RESID 101 (D): 6.509 0.165 -0.297 -0.274 0.233 0.166 RESID 102 (T): -1.325 -0.026 1.624 -0.443 -0.598 0.464 DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 96 Average Difference: -0.529 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 107 Average Difference: -0.063 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 99 Average Difference: -0.107 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 100 Average Difference: 0.009 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 93 Average Difference: -0.194 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 96 Average Difference: -0.214 +/- 0.578 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 121.849 0.141 RESID 2 (Q): HA 4.337 4.337 4.310 0.027 RESID 2 (Q): C 176.320 176.320 176.485 -0.165 RESID 2 (Q): CA 56.295 56.295 56.501 -0.206 RESID 2 (Q): CB 29.270 29.270 26.775 2.495 RESID 2 (Q): H 8.705 8.705 8.258 0.447 RESID 3 (G): N 110.481 110.481 109.921 0.560 RESID 3 (G): C 174.116 174.116 173.164 0.952 RESID 3 (G): CA 45.115 45.115 45.339 -0.224 RESID 3 (G): H 8.540 8.540 8.734 -0.194 RESID 4 (D): N 120.750 120.750 116.011 4.739 RESID 4 (D): HA 4.641 4.641 4.774 -0.133 RESID 4 (D): C 175.974 175.974 173.396 2.578 RESID 4 (D): CA 54.456 54.456 52.845 1.611 RESID 4 (D): CB 41.190 41.190 41.944 -0.755 RESID 4 (D): H 8.251 8.251 7.762 0.489 RESID 5 (N): N 118.421 118.421 116.970 1.451 RESID 5 (N): HA 4.761 4.761 4.753 0.008 RESID 5 (N): C 174.017 174.017 172.802 1.215 RESID 5 (N): CA 53.354 53.354 53.875 -0.521 RESID 5 (N): CB 38.936 38.936 39.923 -0.987 RESID 5 (N): H 8.513 8.513 8.497 0.016 RESID 6 (E): N 120.905 120.905 122.093 -1.188 RESID 6 (E): HA 5.472 5.472 4.847 0.625 RESID 6 (E): C 175.808 175.808 174.630 1.178 RESID 6 (E): CA 55.095 55.095 55.637 -0.542 RESID 6 (E): CB 33.013 33.013 32.927 0.086 RESID 6 (E): H 8.116 8.116 8.270 -0.154 RESID 7 (I): N 122.567 122.567 115.383 7.184 RESID 7 (I): HA 4.534 4.534 4.765 -0.231 RESID 7 (I): C 174.653 174.653 174.062 0.591 RESID 7 (I): CA 60.113 60.113 59.404 0.709 RESID 7 (I): CB 41.342 41.342 41.710 -0.368 RESID 7 (I): H 8.966 8.966 8.268 0.698 RESID 8 (S): N 120.446 120.446 117.379 3.067 RESID 8 (S): HA 5.536 5.536 5.583 -0.047 RESID 8 (S): C 174.082 174.082 173.574 0.508 RESID 8 (S): CA 57.050 57.050 57.117 -0.067 RESID 8 (S): CB 65.470 65.470 66.660 -1.190 RESID 8 (S): H 8.773 8.773 8.294 0.479 RESID 9 (V): N 124.896 124.896 121.753 3.143 RESID 9 (V): HA 4.190 4.190 4.299 -0.109 RESID 9 (V): C 176.141 176.141 175.976 0.165 RESID 9 (V): CA 61.298 61.298 62.145 -0.847 RESID 9 (V): CB 33.763 33.763 33.129 0.634 RESID 9 (V): H 8.874 8.874 8.750 0.124 RESID 10 (G): N 117.992 117.992 117.256 0.736 RESID 10 (G): C 174.785 174.785 174.350 0.435 RESID 10 (G): CA 47.330 47.330 46.775 0.555 RESID 10 (G): H 9.114 9.114 8.634 0.480 RESID 11 (N): N 124.908 124.908 122.918 1.990 RESID 11 (N): HA 4.688 4.688 4.750 -0.062 RESID 11 (N): C 174.765 174.765 174.661 0.104 RESID 11 (N): CA 52.878 52.878 53.194 -0.316 RESID 11 (N): CB 37.277 37.277 39.276 -1.999 RESID 11 (N): H 8.609 8.609 8.513 0.096 RESID 12 (L): N 123.550 123.550 122.086 1.464 RESID 12 (L): HA 5.415 5.415 5.008 0.407 RESID 12 (L): C 175.653 175.653 175.783 -0.130 RESID 12 (L): CA 53.937 53.937 54.222 -0.285 RESID 12 (L): CB 44.438 44.438 42.942 1.496 RESID 12 (L): H 8.256 8.256 7.428 0.828 RESID 13 (R): N 124.719 124.719 123.034 1.685 RESID 13 (R): HA 5.227 5.227 4.993 0.234 RESID 13 (R): C 173.394 173.394 174.525 -1.131 RESID 13 (R): CA 55.017 55.017 55.153 -0.136 RESID 13 (R): CB 34.507 34.507 33.230 1.278 RESID 13 (R): H 9.169 9.169 8.258 0.911 RESID 14 (L): N 127.743 127.743 125.441 2.302 RESID 14 (L): HA 5.316 5.316 4.769 0.547 RESID 14 (L): C 174.807 174.807 174.841 -0.034 RESID 14 (L): CA 53.816 53.816 53.774 0.042 RESID 14 (L): CB 45.806 45.806 45.975 -0.169 RESID 14 (L): H 9.394 9.394 9.179 0.215 RESID 15 (N): N 125.577 125.577 123.805 1.772 RESID 15 (N): HA 5.407 5.407 5.142 0.265 RESID 15 (N): C 175.621 175.621 175.384 0.237 RESID 15 (N): CA 52.044 52.044 52.917 -0.874 RESID 15 (N): CB 40.067 40.067 39.803 0.264 RESID 15 (N): H 9.520 9.520 8.644 0.876 RESID 16 (V): N 123.478 123.478 124.689 -1.211 RESID 16 (V): HA 4.080 4.080 3.874 0.206 RESID 16 (V): C 177.902 177.902 177.231 0.671 RESID 16 (V): CA 64.414 64.414 65.202 -0.788 RESID 16 (V): CB 32.204 32.204 31.844 0.360 RESID 16 (V): H 8.759 8.759 8.286 0.473 RESID 17 (T): N 117.004 117.004 115.028 1.976 RESID 17 (T): HA 4.340 4.340 3.990 0.350 RESID 17 (T): C 176.177 176.177 175.481 0.696 RESID 17 (T): CA 65.922 65.922 65.253 0.669 RESID 17 (T): CB 68.899 68.899 69.072 -0.173 RESID 17 (T): H 8.045 8.045 7.706 0.339 RESID 18 (R): N 117.565 117.565 118.255 -0.690 RESID 18 (R): HA 4.198 4.198 4.376 -0.178 RESID 18 (R): C 174.802 174.802 175.810 -1.008 RESID 18 (R): CA 55.605 55.605 55.314 0.291 RESID 18 (R): CB 31.225 31.225 30.418 0.807 RESID 18 (R): H 8.035 8.035 8.235 -0.200 RESID 19 (R): N 117.471 117.471 119.006 -1.535 RESID 19 (R): HA 3.914 3.914 3.418 0.496 RESID 19 (R): C 174.359 174.359 174.164 0.195 RESID 19 (R): CA 56.487 56.487 56.236 0.251 RESID 19 (R): CB 26.248 26.248 28.279 -2.031 RESID 19 (R): H 7.877 7.877 7.740 0.137 RESID 20 (L): N 118.701 118.701 120.844 -2.143 RESID 20 (L): HA 4.530 4.530 4.560 -0.030 RESID 20 (L): C 174.619 174.619 173.629 0.990 RESID 20 (L): CA 52.854 52.854 53.702 -0.848 RESID 20 (L): CB 47.247 47.247 46.796 0.451 RESID 20 (L): H 7.565 7.565 8.153 -0.588 RESID 21 (V): N 120.636 120.636 119.793 0.843 RESID 21 (V): HA 5.197 5.197 4.858 0.339 RESID 21 (V): C 174.036 174.036 174.577 -0.541 RESID 21 (V): CA 59.871 59.871 60.232 -0.361 RESID 21 (V): CB 34.448 34.448 34.843 -0.395 RESID 21 (V): H 8.466 8.466 8.307 0.159 RESID 22 (W): N 126.709 126.709 125.756 0.953 RESID 22 (W): HA 5.130 5.130 5.149 -0.019 RESID 22 (W): C 174.877 174.877 174.926 -0.049 RESID 22 (W): CA 57.067 57.067 56.287 0.780 RESID 22 (W): CB 33.137 33.137 32.563 0.574 RESID 22 (W): H 9.596 9.596 8.639 0.957 RESID 23 (L): N 123.443 123.443 124.768 -1.325 RESID 23 (L): HA 5.034 5.034 4.688 0.346 RESID 23 (L): C 177.552 177.552 176.964 0.588 RESID 23 (L): CA 53.427 53.427 53.186 0.241 RESID 23 (L): CB 43.922 43.922 42.941 0.981 RESID 23 (L): H 8.834 8.834 8.990 -0.156 RESID 24 (G): N 117.546 117.546 117.995 -0.449 RESID 24 (G): C 174.915 174.915 174.980 -0.065 RESID 24 (G): CA 47.220 47.220 46.867 0.353 RESID 24 (G): H 9.401 9.401 8.658 0.743 RESID 25 (E): N 124.565 124.565 121.714 2.851 RESID 25 (E): HA 4.328 4.328 4.551 -0.223 RESID 25 (E): C 176.350 176.350 174.876 1.474 RESID 25 (E): CA 56.400 56.400 55.775 0.625 RESID 25 (E): CB 29.811 29.811 31.744 -1.933 RESID 25 (E): H 9.051 9.051 8.649 0.402 RESID 26 (T): N 117.538 117.538 112.985 4.553 RESID 26 (T): HA 4.305 4.305 4.702 -0.397 RESID 26 (T): C 173.226 173.226 173.207 0.019 RESID 26 (T): CA 62.118 62.118 61.082 1.036 RESID 26 (T): CB 70.399 70.399 71.717 -1.318 RESID 26 (T): H 8.140 8.140 7.795 0.345 RESID 27 (A): N 131.183 131.183 127.976 3.207 RESID 27 (A): HA 4.090 4.090 4.248 -0.158 RESID 27 (A): C 177.483 177.483 176.893 0.590 RESID 27 (A): CA 52.434 52.434 52.430 0.004 RESID 27 (A): CB 17.915 17.915 19.167 -1.252 RESID 27 (A): H 8.937 8.937 8.660 0.277 RESID 28 (L): N 124.160 124.160 126.038 -1.878 RESID 28 (L): HA 4.336 4.336 4.416 -0.080 RESID 28 (L): C 176.114 176.114 175.974 0.140 RESID 28 (L): CA 53.606 53.606 54.760 -1.154 RESID 28 (L): CB 43.322 43.322 43.686 -0.364 RESID 28 (L): H 8.663 8.663 8.344 0.319 RESID 29 (D): N 124.715 124.715 125.691 -0.976 RESID 29 (D): HA 4.710 4.710 4.839 -0.129 RESID 29 (D): C 174.721 174.721 175.157 -0.436 RESID 29 (D): CA 53.324 53.324 53.283 0.041 RESID 29 (D): CB 40.336 40.336 41.027 -0.691 RESID 29 (D): H 8.690 8.690 8.496 0.194 RESID 30 (L): N 123.472 123.472 120.731 2.741 RESID 30 (L): HA 4.831 4.831 4.834 -0.003 RESID 30 (L): C 177.944 177.944 176.764 1.180 RESID 30 (L): CA 52.937 52.937 53.273 -0.336 RESID 30 (L): CB 43.980 43.980 44.774 -0.794 RESID 30 (L): H 7.969 7.969 8.025 -0.056 RESID 31 (T): N 115.969 115.969 112.675 3.294 RESID 31 (T): HA 4.700 4.700 4.426 0.274 RESID 31 (T): C 173.645 173.645 174.900 -1.255 RESID 31 (T): CA 60.704 60.704 60.741 -0.037 RESID 31 (T): CB 67.869 67.869 68.721 -0.852 RESID 31 (T): H 8.864 8.864 8.606 0.258 RESID 32 (P): HA 4.280 4.280 4.076 0.204 RESID 32 (P): C 178.657 178.657 178.591 0.066 RESID 32 (P): CA 66.504 66.504 65.998 0.506 RESID 32 (P): CB 31.979 31.979 31.836 0.143 RESID 33 (K): N 116.417 116.417 116.430 -0.013 RESID 33 (K): HA 3.924 3.924 4.022 -0.098 RESID 33 (K): C 178.084 178.084 178.925 -0.841 RESID 33 (K): CA 59.665 59.665 59.519 0.146 RESID 33 (K): CB 32.572 32.572 31.754 0.818 RESID 33 (K): H 8.044 8.044 8.420 -0.376 RESID 34 (E): N 118.272 118.272 119.269 -0.997 RESID 34 (E): HA 3.620 3.620 3.950 -0.330 RESID 34 (E): C 178.512 178.512 178.462 0.050 RESID 34 (E): CA 59.544 59.544 59.423 0.120 RESID 34 (E): CB 30.521 30.521 29.631 0.890 RESID 34 (E): H 7.376 7.376 7.629 -0.253 RESID 35 (Y): N 118.351 118.351 119.513 -1.162 RESID 35 (Y): HA 3.697 3.697 4.096 -0.399 RESID 35 (Y): C 177.597 177.597 176.883 0.714 RESID 35 (Y): CA 62.301 62.301 61.063 1.238 RESID 35 (Y): CB 37.934 37.934 38.052 -0.118 RESID 35 (Y): H 8.950 8.950 7.541 1.409 RESID 36 (A): N 123.913 123.913 122.283 1.630 RESID 36 (A): HA 3.743 3.743 4.064 -0.321 RESID 36 (A): C 180.061 180.061 179.161 0.900 RESID 36 (A): CA 55.413 55.413 55.121 0.292 RESID 36 (A): CB 18.062 18.062 18.192 -0.130 RESID 36 (A): H 8.147 8.147 7.705 0.442 RESID 37 (L): N 116.924 116.924 119.537 -2.613 RESID 37 (L): HA 3.910 3.910 4.032 -0.122 RESID 37 (L): C 177.760 177.760 179.246 -1.486 RESID 37 (L): CA 57.336 57.336 57.886 -0.550 RESID 37 (L): CB 43.043 43.043 41.329 1.714 RESID 37 (L): H 7.651 7.651 7.451 0.200 RESID 38 (L): N 118.232 118.232 120.371 -2.139 RESID 38 (L): HA 3.870 3.870 3.764 0.106 RESID 38 (L): C 178.524 178.524 178.039 0.485 RESID 38 (L): CA 57.397 57.397 58.238 -0.841 RESID 38 (L): CB 41.129 41.129 41.414 -0.285 RESID 38 (L): H 8.550 8.550 8.703 -0.153 RESID 39 (S): N 113.045 113.045 114.503 -1.458 RESID 39 (S): HA 3.700 3.700 3.959 -0.259 RESID 39 (S): C 175.854 175.854 176.987 -1.133 RESID 39 (S): CA 62.126 62.126 61.899 0.227 RESID 39 (S): CB 68.227 68.227 62.358 5.869 RESID 39 (S): H 8.540 8.540 8.236 0.304 RESID 40 (R): N 121.521 121.521 121.584 -0.063 RESID 40 (R): HA 4.010 4.010 4.133 -0.123 RESID 40 (R): C 178.731 178.731 178.166 0.565 RESID 40 (R): CA 58.311 58.311 58.583 -0.272 RESID 40 (R): CB 28.525 28.525 29.731 -1.206 RESID 40 (R): H 7.112 7.112 8.198 -1.086 RESID 41 (L): N 115.939 115.939 119.390 -3.451 RESID 41 (L): HA 3.992 3.992 3.916 0.076 RESID 41 (L): C 180.049 180.049 178.603 1.446 RESID 41 (L): CA 57.836 57.836 57.834 0.002 RESID 41 (L): CB 42.016 42.016 41.717 0.299 RESID 41 (L): H 7.960 7.960 7.277 0.683 RESID 42 (M): N 116.335 116.335 115.347 0.988 RESID 42 (M): HA 3.877 3.877 4.117 -0.240 RESID 42 (M): C 178.748 178.748 179.018 -0.270 RESID 42 (M): CA 59.530 59.530 57.167 2.363 RESID 42 (M): CB 33.449 33.449 32.074 1.375 RESID 42 (M): H 8.825 8.825 7.640 1.185 RESID 43 (M): N 119.000 119.000 119.139 -0.139 RESID 43 (M): HA 4.137 4.137 4.220 -0.083 RESID 43 (M): C 176.813 176.813 176.470 0.343 RESID 43 (M): CA 58.405 58.405 58.451 -0.046 RESID 43 (M): CB 32.382 32.382 32.854 -0.472 RESID 43 (M): H 8.250 8.250 7.449 0.801 RESID 44 (K): N 117.715 117.715 117.377 0.338 RESID 44 (K): HA 4.631 4.631 4.506 0.125 RESID 44 (K): C 175.226 175.226 174.923 0.303 RESID 44 (K): CA 52.826 52.826 54.694 -1.868 RESID 44 (K): CB 31.471 31.471 32.261 -0.790 RESID 44 (K): H 7.088 7.088 7.312 -0.224 RESID 45 (A): N 122.613 122.613 122.007 0.606 RESID 45 (A): HA 4.319 4.319 4.293 0.026 RESID 45 (A): C 178.994 178.994 178.256 0.738 RESID 45 (A): CA 54.674 54.674 53.643 1.031 RESID 45 (A): CB 19.397 19.397 18.763 0.634 RESID 45 (A): H 6.952 6.952 7.642 -0.690 RESID 46 (G): N 109.561 109.561 111.559 -1.998 RESID 46 (G): C 173.547 173.547 174.176 -0.629 RESID 46 (G): CA 45.466 45.466 44.992 0.474 RESID 46 (G): H 8.944 8.944 8.758 0.186 RESID 47 (S): N 116.886 116.886 115.854 1.032 RESID 47 (S): HA 5.130 5.130 4.956 0.174 RESID 47 (S): C 170.481 170.481 171.932 -1.451 RESID 47 (S): CA 55.988 55.988 55.108 0.880 RESID 47 (S): CB 65.098 65.098 64.581 0.517 RESID 47 (S): H 8.759 8.759 7.708 1.051 RESID 48 (P): HA 4.418 4.418 4.852 -0.434 RESID 48 (P): C 175.854 175.854 176.331 -0.477 RESID 48 (P): CA 62.446 62.446 62.592 -0.146 RESID 48 (P): CB 32.909 32.909 32.090 0.819 RESID 49 (V): N 124.173 124.173 125.054 -0.881 RESID 49 (V): HA 4.411 4.411 4.273 0.138 RESID 49 (V): C 175.186 175.186 175.501 -0.315 RESID 49 (V): CA 61.459 61.459 60.958 0.501 RESID 49 (V): CB 33.496 33.496 33.555 -0.059 RESID 49 (V): H 9.235 9.235 9.006 0.229 RESID 50 (H): N 128.035 128.035 126.249 1.786 RESID 50 (H): HA 3.570 3.570 4.316 -0.746 RESID 50 (H): C 177.130 177.130 176.026 1.104 RESID 50 (H): CA 58.453 58.453 55.454 2.999 RESID 50 (H): CB 31.542 31.542 30.815 0.727 RESID 50 (H): H 8.791 8.791 8.856 -0.065 RESID 51 (R): N 125.631 125.631 126.074 -0.443 RESID 51 (R): HA 3.880 3.880 3.889 -0.009 RESID 51 (R): C 176.786 176.786 177.434 -0.648 RESID 51 (R): CA 60.079 60.079 59.337 0.742 RESID 51 (R): CB 30.150 30.150 29.733 0.417 RESID 51 (R): H 8.544 8.544 8.508 0.036 RESID 52 (E): N 120.964 120.964 119.946 1.018 RESID 52 (E): HA 4.080 4.080 3.971 0.109 RESID 52 (E): C 179.334 179.334 178.279 1.055 RESID 52 (E): CA 59.769 59.769 59.080 0.689 RESID 52 (E): CB 29.228 29.228 28.998 0.230 RESID 52 (E): H 10.831 10.831 7.602 3.229 RESID 53 (I): N 119.337 119.337 119.219 0.118 RESID 53 (I): HA 3.871 3.871 3.784 0.087 RESID 53 (I): C 178.080 178.080 178.295 -0.215 RESID 53 (I): CA 63.110 63.110 63.581 -0.471 RESID 53 (I): CB 37.496 37.496 36.517 0.979 RESID 53 (I): H 7.239 7.239 7.879 -0.640 RESID 54 (L): N 118.502 118.502 119.593 -1.091 RESID 54 (L): HA 4.160 4.160 3.862 0.298 RESID 54 (L): C 178.676 178.676 179.239 -0.563 RESID 54 (L): CA 57.074 57.074 57.874 -0.800 RESID 54 (L): CB 41.323 41.323 41.046 0.277 RESID 54 (L): H 7.198 7.198 7.235 -0.037 RESID 55 (Y): N 117.114 117.114 118.312 -1.198 RESID 55 (Y): HA 4.135 4.135 4.123 0.012 RESID 55 (Y): C 177.987 177.987 178.304 -0.317 RESID 55 (Y): CA 61.137 61.137 61.926 -0.789 RESID 55 (Y): CB 38.107 38.107 37.919 0.188 RESID 55 (Y): H 8.872 8.872 7.689 1.183 RESID 56 (N): N 116.720 116.720 116.365 0.355 RESID 56 (N): HA 4.485 4.485 4.625 -0.140 RESID 56 (N): C 177.439 177.439 176.574 0.865 RESID 56 (N): CA 56.013 56.013 55.599 0.414 RESID 56 (N): CB 38.290 38.290 38.218 0.072 RESID 56 (N): H 7.796 7.796 8.281 -0.485 RESID 57 (D): N 118.532 118.532 120.667 -2.135 RESID 57 (D): HA 4.540 4.540 4.414 0.126 RESID 57 (D): C 177.886 177.886 177.350 0.536 RESID 57 (D): CA 57.086 57.086 56.782 0.304 RESID 57 (D): CB 40.880 40.880 40.995 -0.115 RESID 57 (D): H 7.842 7.842 7.749 0.093 RESID 58 (I): N 109.975 109.975 117.179 -7.204 RESID 58 (I): HA 4.300 4.300 3.890 0.410 RESID 58 (I): C 175.916 175.916 176.501 -0.585 RESID 58 (I): CA 61.340 61.340 62.448 -1.108 RESID 58 (I): CB 38.830 38.830 38.767 0.063 RESID 58 (I): H 7.277 7.277 7.676 -0.399 RESID 59 (Y): N 122.761 122.761 117.722 5.039 RESID 59 (Y): HA 4.296 4.296 4.728 -0.432 RESID 59 (Y): C 176.037 176.037 176.342 -0.305 RESID 59 (Y): CA 59.170 59.170 56.955 2.215 RESID 59 (Y): CB 38.277 38.277 40.033 -1.756 RESID 59 (Y): H 7.788 7.788 8.191 -0.403 RESID 60 (S): N 117.350 117.350 111.754 5.596 RESID 60 (S): HA 4.292 4.292 4.724 -0.432 RESID 60 (S): C 174.206 174.206 173.900 0.306 RESID 60 (S): CA 57.976 57.976 58.964 -0.988 RESID 60 (S): CB 63.884 63.884 64.914 -1.030 RESID 60 (S): H 7.721 7.721 8.936 -1.215 RESID 61 (W): N 122.170 122.170 123.651 -1.481 RESID 61 (W): HA 4.477 4.477 4.757 -0.280 RESID 61 (W): C 175.798 175.798 175.506 0.292 RESID 61 (W): CA 57.863 57.863 55.379 2.484 RESID 61 (W): CB 28.826 28.826 28.025 0.801 RESID 61 (W): H 7.990 7.990 8.177 -0.187 RESID 62 (D): N 119.118 119.118 122.599 -3.481 RESID 62 (D): HA 4.440 4.440 4.063 0.377 RESID 62 (D): C 175.559 175.559 176.063 -0.504 RESID 62 (D): CA 53.811 53.811 54.071 -0.260 RESID 62 (D): CB 40.716 40.716 40.634 0.082 RESID 62 (D): H 7.900 7.900 7.878 0.022 RESID 63 (N): N 117.586 117.586 114.334 3.252 RESID 63 (N): HA 4.546 4.546 4.322 0.224 RESID 63 (N): C 174.737 174.737 174.265 0.472 RESID 63 (N): CA 53.158 53.158 54.163 -1.005 RESID 63 (N): CB 38.743 38.743 37.693 1.050 RESID 63 (N): H 8.080 8.080 8.525 -0.445 RESID 64 (E): N 121.831 121.831 119.402 2.429 RESID 64 (E): HA 4.580 4.580 4.228 0.352 RESID 64 (E): C 174.706 174.706 174.664 0.042 RESID 64 (E): CA 54.760 54.760 55.226 -0.466 RESID 64 (E): CB 29.829 29.829 29.614 0.214 RESID 64 (E): H 8.224 8.224 7.743 0.481 RESID 65 (P): HA 4.394 4.394 4.482 -0.088 RESID 65 (P): C 177.312 177.312 176.763 0.549 RESID 65 (P): CA 63.824 63.824 62.567 1.257 RESID 65 (P): CB 31.871 31.871 32.443 -0.572 RESID 66 (A): N 122.755 122.755 123.737 -0.982 RESID 66 (A): HA 4.350 4.350 4.210 0.140 RESID 66 (A): C 178.352 178.352 177.269 1.083 RESID 66 (A): CA 52.848 52.848 52.191 0.656 RESID 66 (A): CB 19.086 19.086 18.630 0.456 RESID 66 (A): H 8.465 8.465 8.362 0.103 RESID 67 (T): N 111.079 111.079 115.671 -4.592 RESID 67 (T): HA 4.287 4.287 4.176 0.111 RESID 67 (T): C 175.040 175.040 174.688 0.352 RESID 67 (T): CA 62.505 62.505 62.670 -0.165 RESID 67 (T): CB 69.187 69.187 69.097 0.089 RESID 67 (T): H 8.002 8.002 7.495 0.507 RESID 68 (N): N 120.768 120.768 122.863 -2.095 RESID 68 (N): HA 4.979 4.979 4.467 0.512 RESID 68 (N): C 175.250 175.250 174.902 0.348 RESID 68 (N): CA 53.036 53.036 54.031 -0.995 RESID 68 (N): CB 38.678 38.678 38.401 0.277 RESID 68 (N): H 8.280 8.280 8.481 -0.201 RESID 69 (T): N 112.288 112.288 115.264 -2.976 RESID 69 (T): HA 4.480 4.480 4.271 0.209 RESID 69 (T): C 175.830 175.830 174.369 1.461 RESID 69 (T): CA 62.328 62.328 62.953 -0.625 RESID 69 (T): CB 69.927 69.927 69.663 0.264 RESID 69 (T): H 7.691 7.691 7.838 -0.147 RESID 70 (L): N 123.384 123.384 122.760 0.624 RESID 70 (L): HA 4.080 4.080 3.882 0.198 RESID 70 (L): C 177.457 177.457 178.091 -0.634 RESID 70 (L): CA 58.608 58.608 57.240 1.368 RESID 70 (L): CB 41.494 41.494 41.717 -0.223 RESID 70 (L): H 8.843 8.843 8.355 0.488 RESID 71 (E): N 116.878 116.878 119.812 -2.934 RESID 71 (E): HA 3.705 3.705 3.898 -0.193 RESID 71 (E): C 179.305 179.305 178.328 0.977 RESID 71 (E): CA 61.171 61.171 59.390 1.781 RESID 71 (E): CB 28.828 28.828 29.423 -0.595 RESID 71 (E): H 8.652 8.652 8.468 0.184 RESID 72 (V): N 121.419 121.419 117.250 4.169 RESID 72 (V): HA 3.685 3.685 3.617 0.068 RESID 72 (V): C 177.680 177.680 177.949 -0.269 RESID 72 (V): CA 66.111 66.111 65.404 0.707 RESID 72 (V): CB 31.467 31.467 31.845 -0.378 RESID 72 (V): H 7.559 7.559 7.253 0.306 RESID 73 (H): N 118.272 118.272 119.443 -1.171 RESID 73 (H): HA 4.460 4.460 4.191 0.269 RESID 73 (H): C 178.616 178.616 177.915 0.701 RESID 73 (H): CA 60.206 60.206 59.064 1.142 RESID 73 (H): CB 31.269 31.269 29.745 1.524 RESID 73 (H): H 7.420 7.420 7.350 0.070 RESID 74 (I): N 118.940 118.940 119.114 -0.174 RESID 74 (I): HA 3.570 3.570 3.641 -0.071 RESID 74 (I): C 177.819 177.819 177.605 0.214 RESID 74 (I): CA 61.943 61.943 65.324 -3.381 RESID 74 (I): CB 34.275 34.275 37.612 -3.337 RESID 74 (I): H 8.515 8.515 8.334 0.181 RESID 75 (H): N 120.484 120.484 115.793 4.691 RESID 75 (H): HA 4.270 4.270 4.462 -0.192 RESID 75 (H): C 177.445 177.445 177.561 -0.116 RESID 75 (H): CA 60.116 60.116 57.879 2.237 RESID 75 (H): CB 28.812 28.812 29.258 -0.446 RESID 75 (H): H 8.189 8.189 7.435 0.754 RESID 76 (N): N 119.098 119.098 118.946 0.152 RESID 76 (N): HA 4.389 4.389 4.641 -0.252 RESID 76 (N): C 178.615 178.615 177.274 1.341 RESID 76 (N): CA 55.505 55.505 55.547 -0.042 RESID 76 (N): CB 37.309 37.309 38.617 -1.308 RESID 76 (N): H 8.456 8.456 7.912 0.544 RESID 77 (L): N 120.517 120.517 117.971 2.546 RESID 77 (L): HA 3.951 3.951 4.320 -0.369 RESID 77 (L): C 178.945 178.945 179.232 -0.287 RESID 77 (L): CA 57.996 57.996 57.855 0.141 RESID 77 (L): CB 43.106 43.106 41.341 1.765 RESID 77 (L): H 8.579 8.579 7.986 0.593 RESID 78 (R): N 119.521 119.521 120.571 -1.050 RESID 78 (R): HA 3.660 3.660 3.901 -0.241 RESID 78 (R): C 178.766 178.766 178.065 0.701 RESID 78 (R): CA 59.435 59.435 59.687 -0.252 RESID 78 (R): CB 30.834 30.834 30.150 0.684 RESID 78 (R): H 8.687 8.687 8.245 0.442 RESID 79 (E): N 116.882 116.882 116.164 0.718 RESID 79 (E): HA 3.929 3.929 4.159 -0.230 RESID 79 (E): C 178.226 178.226 178.350 -0.124 RESID 79 (E): CA 58.666 58.666 58.234 0.432 RESID 79 (E): CB 29.551 29.551 29.207 0.344 RESID 79 (E): H 7.717 7.717 7.782 -0.065 RESID 80 (K): N 116.574 116.574 119.629 -3.055 RESID 80 (K): HA 4.252 4.252 4.216 0.036 RESID 80 (K): C 178.413 178.413 178.339 0.074 RESID 80 (K): CA 59.061 59.061 58.102 0.959 RESID 80 (K): CB 34.438 34.438 32.807 1.631 RESID 80 (K): H 7.419 7.419 7.985 -0.566 RESID 81 (I): N 108.393 108.393 112.222 -3.829 RESID 81 (I): HA 4.684 4.684 4.105 0.579 RESID 81 (I): C 174.986 174.986 176.388 -1.402 RESID 81 (I): CA 61.146 61.146 61.628 -0.482 RESID 81 (I): CB 39.212 39.212 38.277 0.935 RESID 81 (I): H 8.162 8.162 7.389 0.773 RESID 82 (G): N 113.636 113.636 109.463 4.173 RESID 82 (G): C 175.419 175.419 175.236 0.183 RESID 82 (G): CA 44.856 44.856 44.855 0.001 RESID 82 (G): H 7.852 7.852 7.535 0.317 RESID 83 (K): N 125.732 125.732 122.338 3.394 RESID 83 (K): HA 3.730 3.730 3.887 -0.157 RESID 83 (K): C 178.177 178.177 178.151 0.026 RESID 83 (K): CA 59.922 59.922 58.991 0.931 RESID 83 (K): CB 32.366 32.366 31.834 0.532 RESID 83 (K): H 8.511 8.511 8.027 0.484 RESID 84 (S): N 110.852 110.852 117.008 -6.156 RESID 84 (S): HA 4.346 4.346 4.122 0.224 RESID 84 (S): C 175.008 175.008 175.826 -0.818 RESID 84 (S): CA 58.935 58.935 61.058 -2.123 RESID 84 (S): CB 63.140 63.140 62.475 0.665 RESID 84 (S): H 8.438 8.438 8.425 0.013 RESID 85 (R): N 118.561 118.561 117.222 1.339 RESID 85 (R): HA 4.230 4.230 4.292 -0.062 RESID 85 (R): C 176.208 176.208 175.916 0.292 RESID 85 (R): CA 57.156 57.156 56.570 0.586 RESID 85 (R): CB 30.388 30.388 29.850 0.538 RESID 85 (R): H 7.656 7.656 7.837 -0.181 RESID 86 (I): N 113.200 113.200 118.164 -4.964 RESID 86 (I): HA 4.895 4.895 4.309 0.586 RESID 86 (I): C 175.573 175.573 174.622 0.951 RESID 86 (I): CA 59.461 59.461 60.145 -0.684 RESID 86 (I): CB 39.188 39.188 42.361 -3.173 RESID 86 (I): H 6.880 6.880 7.904 -1.024 RESID 87 (R): N 128.727 128.727 123.535 5.192 RESID 87 (R): HA 4.797 4.797 4.726 0.071 RESID 87 (R): C 176.501 176.501 174.778 1.723 RESID 87 (R): CA 53.664 53.664 54.917 -1.253 RESID 87 (R): CB 32.011 32.011 33.859 -1.849 RESID 87 (R): H 9.786 9.786 8.468 1.318 RESID 88 (T): N 122.821 122.821 117.151 5.670 RESID 88 (T): HA 4.138 4.138 4.151 -0.013 RESID 88 (T): C 173.802 173.802 173.616 0.186 RESID 88 (T): CA 63.514 63.514 60.985 2.529 RESID 88 (T): CB 68.908 68.908 69.738 -0.830 RESID 88 (T): H 9.421 9.421 8.331 1.090 RESID 89 (V): N 130.400 130.400 124.580 5.820 RESID 89 (V): HA 4.180 4.180 4.181 -0.001 RESID 89 (V): CA 61.378 61.378 60.349 1.029 RESID 89 (V): CB 30.886 30.886 32.894 -2.007 RESID 89 (V): H 8.400 8.400 8.133 0.267 RESID 91 (G): C 173.530 173.530 173.397 0.133 RESID 91 (G): CA 45.525 45.525 45.998 -0.473 RESID 92 (F): N 119.601 119.601 119.176 0.425 RESID 92 (F): HA 4.441 4.441 4.719 -0.278 RESID 92 (F): C 174.744 174.744 174.247 0.497 RESID 92 (F): CA 60.054 60.054 58.621 1.433 RESID 92 (F): CB 43.433 43.433 40.798 2.635 RESID 92 (F): H 8.332 8.332 7.785 0.547 RESID 93 (G): N 105.445 105.445 106.744 -1.299 RESID 93 (G): C 171.776 171.776 172.977 -1.201 RESID 93 (G): CA 46.715 46.715 44.105 2.611 RESID 93 (G): H 8.377 8.377 7.717 0.660 RESID 94 (Y): N 122.471 122.471 116.461 6.010 RESID 94 (Y): HA 5.430 5.430 4.687 0.743 RESID 94 (Y): C 172.889 172.889 173.977 -1.088 RESID 94 (Y): CA 57.369 57.369 57.795 -0.426 RESID 94 (Y): CB 44.052 44.052 43.795 0.257 RESID 94 (Y): H 8.475 8.475 8.160 0.315 RESID 95 (M): N 118.643 118.643 119.405 -0.762 RESID 95 (M): HA 4.890 4.890 4.812 0.078 RESID 95 (M): C 173.438 173.438 173.669 -0.231 RESID 95 (M): CA 54.125 54.125 55.573 -1.448 RESID 95 (M): CB 39.364 39.364 36.888 2.476 RESID 95 (M): H 8.936 8.936 8.438 0.498 RESID 96 (L): N 130.194 130.194 126.522 3.672 RESID 96 (L): HA 5.080 5.080 4.675 0.406 RESID 96 (L): C 174.912 174.912 176.370 -1.458 RESID 96 (L): CA 53.482 53.482 53.616 -0.134 RESID 96 (L): CB 43.756 43.756 43.053 0.703 RESID 96 (L): H 9.848 9.848 8.731 1.117 RESID 97 (A): N 131.168 131.168 125.348 5.820 RESID 97 (A): HA 4.336 4.336 4.158 0.178 RESID 97 (A): C 176.560 176.560 178.079 -1.519 RESID 97 (A): CA 51.895 51.895 52.785 -0.890 RESID 97 (A): CB 20.011 20.011 19.592 0.419 RESID 97 (A): H 8.681 8.681 8.266 0.415 RESID 98 (N): N 118.268 118.268 120.940 -2.672 RESID 98 (N): HA 4.680 4.680 4.411 0.269 RESID 98 (N): C 174.939 174.939 175.098 -0.159 RESID 98 (N): CA 52.429 52.429 55.771 -3.342 RESID 98 (N): CB 38.912 38.912 38.776 0.136 RESID 98 (N): H 8.654 8.654 8.657 -0.003 RESID 99 (N): N 117.488 117.488 114.091 3.397 RESID 99 (N): HA 4.800 4.800 4.862 -0.062 RESID 99 (N): C 174.744 174.744 174.972 -0.228 RESID 99 (N): CA 53.048 53.048 53.013 0.035 RESID 99 (N): CB 39.039 39.039 39.597 -0.558 RESID 99 (N): H 8.131 8.131 8.166 -0.035 RESID 100 (I): N 118.881 118.881 119.207 -0.326 RESID 100 (I): HA 4.240 4.240 4.004 0.236 RESID 100 (I): C 175.769 175.769 176.327 -0.558 RESID 100 (I): CA 61.004 61.004 62.814 -1.810 RESID 100 (I): CB 38.679 38.679 37.365 1.313 RESID 100 (I): H 8.139 8.139 8.045 0.094 RESID 101 (D): N 123.516 123.516 120.362 3.154 RESID 101 (D): HA 4.720 4.720 4.505 0.215 RESID 101 (D): C 176.210 176.210 176.805 -0.595 RESID 101 (D): CA 54.513 54.513 54.960 -0.447 RESID 101 (D): CB 41.221 41.221 40.861 0.360 RESID 101 (D): H 8.426 8.426 8.172 0.254 RESID 102 (T): N 113.358 113.358 115.614 -2.256 RESID 102 (T): HA 4.360 4.360 4.067 0.293 RESID 102 (T): C 173.733 173.733 174.845 -1.112 RESID 102 (T): CA 61.477 61.477 63.198 -1.721 RESID 102 (T): CB 69.788 69.788 68.033 1.755 RESID 102 (T): H 8.045 8.045 7.559 0.486 N HA C CA CB H RESID 3 (G): 0.560 ----- 0.952 -0.224 ----- -0.194 RESID 4 (D): 4.739 -0.133 2.578 1.611 -0.755 0.489 RESID 5 (N): 1.451 0.008 1.215 -0.521 -0.987 0.016 RESID 6 (E): -1.188 0.625 1.178 -0.542 0.086 -0.154 RESID 7 (I): 7.184 -0.231 0.591 0.709 -0.368 0.698 RESID 8 (S): 3.067 -0.047 0.508 -0.067 -1.190 0.479 RESID 9 (V): 3.143 -0.109 0.165 -0.847 0.634 0.124 RESID 10 (G): 0.736 ----- 0.435 0.555 ----- 0.480 RESID 11 (N): 1.990 -0.062 0.104 -0.316 -1.999 0.096 RESID 12 (L): 1.464 0.407 -0.130 -0.285 1.496 0.828 RESID 13 (R): 1.685 0.234 -1.131 -0.136 1.278 0.911 RESID 14 (L): 2.302 0.547 -0.034 0.042 -0.169 0.215 RESID 15 (N): 1.772 0.265 0.237 -0.874 0.264 0.876 RESID 16 (V): -1.211 0.206 0.671 -0.788 0.360 0.473 RESID 17 (T): 1.976 0.350 0.696 0.669 -0.173 0.339 RESID 18 (R): -0.690 -0.178 -1.008 0.291 0.807 -0.200 RESID 19 (R): -1.535 0.496 0.195 0.251 -2.031 0.137 RESID 20 (L): -2.143 -0.030 0.990 -0.848 0.451 -0.588 RESID 21 (V): 0.843 0.339 -0.541 -0.361 -0.395 0.159 RESID 22 (W): 0.953 -0.019 -0.049 0.780 0.574 0.957 RESID 23 (L): -1.325 0.346 0.588 0.241 0.981 -0.156 RESID 24 (G): -0.449 ----- -0.065 0.353 ----- 0.743 RESID 25 (E): 2.851 -0.223 1.474 0.625 -1.933 0.402 RESID 26 (T): 4.553 -0.397 0.019 1.036 -1.318 0.345 RESID 27 (A): 3.207 -0.158 0.590 0.004 -1.252 0.277 RESID 28 (L): -1.878 -0.080 0.140 -1.154 -0.364 0.319 RESID 29 (D): -0.976 -0.129 -0.436 0.041 -0.691 0.194 RESID 30 (L): 2.741 -0.003 1.180 -0.336 -0.794 -0.056 RESID 31 (T): 3.294 0.274 -1.255 -0.037 -0.852 0.258 RESID 32 (P): ----- 0.204 0.066 0.506 0.143 ----- RESID 33 (K): -0.013 -0.098 -0.841 0.146 0.818 -0.376 RESID 34 (E): -0.997 -0.330 0.050 0.120 0.890 -0.253 RESID 35 (Y): -1.162 -0.399 0.714 1.238 -0.118 1.409 RESID 36 (A): 1.630 -0.321 0.900 0.292 -0.130 0.442 RESID 37 (L): -2.613 -0.122 -1.486 -0.550 1.714 0.200 RESID 38 (L): -2.139 0.106 0.485 -0.841 -0.285 -0.153 RESID 39 (S): -1.458 -0.259 -1.133 0.227 5.869 0.304 RESID 40 (R): -0.063 -0.123 0.565 -0.272 -1.206 -1.086 RESID 41 (L): -3.451 0.076 1.446 0.002 0.299 0.683 RESID 42 (M): 0.988 -0.240 -0.270 2.363 1.375 1.185 RESID 43 (M): -0.139 -0.083 0.343 -0.046 -0.472 0.801 RESID 44 (K): 0.338 0.125 0.303 -1.868 -0.790 -0.224 RESID 45 (A): 0.606 0.026 0.738 1.031 0.634 -0.690 RESID 46 (G): -1.998 ----- -0.629 0.474 ----- 0.186 RESID 47 (S): 1.032 0.174 -1.451 0.880 0.517 1.051 RESID 48 (P): ----- -0.434 -0.477 -0.146 0.819 ----- RESID 49 (V): -0.881 0.138 -0.315 0.501 -0.059 0.229 RESID 50 (H): 1.786 -0.746 1.104 2.999 0.727 -0.065 RESID 51 (R): -0.443 -0.009 -0.648 0.742 0.417 0.036 RESID 52 (E): 1.018 0.109 1.055 0.689 0.230 3.229 RESID 53 (I): 0.118 0.087 -0.215 -0.471 0.979 -0.640 RESID 54 (L): -1.091 0.298 -0.563 -0.800 0.277 -0.037 RESID 55 (Y): -1.198 0.012 -0.317 -0.789 0.188 1.183 RESID 56 (N): 0.355 -0.140 0.865 0.414 0.072 -0.485 RESID 57 (D): -2.135 0.126 0.536 0.304 -0.115 0.093 RESID 58 (I): -7.204 0.410 -0.585 -1.108 0.063 -0.399 RESID 59 (Y): 5.039 -0.432 -0.305 2.215 -1.756 -0.403 RESID 60 (S): 5.596 -0.432 0.306 -0.988 -1.030 -1.215 RESID 61 (W): -1.481 -0.280 0.292 2.484 0.801 -0.187 RESID 62 (D): -3.481 0.377 -0.504 -0.260 0.082 0.022 RESID 63 (N): 3.252 0.224 0.472 -1.005 1.050 -0.445 RESID 64 (E): 2.429 0.352 0.042 -0.466 0.214 0.481 RESID 65 (P): ----- -0.088 0.549 1.257 -0.572 ----- RESID 66 (A): -0.982 0.140 1.083 0.656 0.456 0.103 RESID 67 (T): -4.592 0.111 0.352 -0.165 0.089 0.507 RESID 68 (N): -2.095 0.512 0.348 -0.995 0.277 -0.201 RESID 69 (T): -2.976 0.209 1.461 -0.625 0.264 -0.147 RESID 70 (L): 0.624 0.198 -0.634 1.368 -0.223 0.488 RESID 71 (E): -2.934 -0.193 0.977 1.781 -0.595 0.184 RESID 72 (V): 4.169 0.068 -0.269 0.707 -0.378 0.306 RESID 73 (H): -1.171 0.269 0.701 1.142 1.524 0.070 RESID 74 (I): -0.174 -0.071 0.214 -3.381 -3.337 0.181 RESID 75 (H): 4.691 -0.192 -0.116 2.237 -0.446 0.754 RESID 76 (N): 0.152 -0.252 1.341 -0.042 -1.308 0.544 RESID 77 (L): 2.546 -0.369 -0.287 0.141 1.765 0.593 RESID 78 (R): -1.050 -0.241 0.701 -0.252 0.684 0.442 RESID 79 (E): 0.718 -0.230 -0.124 0.432 0.344 -0.065 RESID 80 (K): -3.055 0.036 0.074 0.959 1.631 -0.566 RESID 81 (I): -3.829 0.579 -1.402 -0.482 0.935 0.773 RESID 82 (G): 4.173 ----- 0.183 0.001 ----- 0.317 RESID 83 (K): 3.394 -0.157 0.026 0.931 0.532 0.484 RESID 84 (S): -6.156 0.224 -0.818 -2.123 0.665 0.013 RESID 85 (R): 1.339 -0.062 0.292 0.586 0.538 -0.181 RESID 86 (I): -4.964 0.586 0.951 -0.684 -3.173 -1.024 RESID 87 (R): 5.192 0.071 1.723 -1.253 -1.849 1.318 RESID 88 (T): 5.670 -0.013 0.186 2.529 -0.830 1.090 RESID 89 (V): 5.820 -0.001 ----- 1.029 -2.007 0.267 RESID 91 (G): ----- ----- 0.133 -0.473 ----- ----- RESID 92 (F): 0.425 -0.278 0.497 1.433 2.635 0.547 RESID 93 (G): -1.299 ----- -1.201 2.611 ----- 0.660 RESID 94 (Y): 6.010 0.743 -1.088 -0.426 0.257 0.315 RESID 95 (M): -0.762 0.078 -0.231 -1.448 2.476 0.498 RESID 96 (L): 3.672 0.406 -1.458 -0.134 0.703 1.117 RESID 97 (A): 5.820 0.178 -1.519 -0.890 0.419 0.415 RESID 98 (N): -2.672 0.269 -0.159 -3.342 0.136 -0.003 RESID 99 (N): 3.397 -0.062 -0.228 0.035 -0.558 -0.035 RESID 100 (I): -0.326 0.236 -0.558 -1.810 1.313 0.094 RESID 101 (D): 3.154 0.215 -0.595 -0.447 0.360 0.254 RESID 102 (T): -2.256 0.293 -1.112 -1.721 1.755 0.486 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 96 Average Difference: -0.533 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 107 Average Difference: -0.081 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.800 ppm Count: 99 Average Difference: -0.103 +/- 0.797 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 100 Average Difference: -0.068 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 93 Average Difference: -0.117 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 96 Average Difference: -0.254 +/- 0.593 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 121.579 0.411 RESID 2 (Q): HA 4.337 4.337 4.235 0.102 RESID 2 (Q): C 176.320 176.320 175.843 0.477 RESID 2 (Q): CA 56.295 56.295 55.843 0.452 RESID 2 (Q): CB 29.270 29.270 26.936 2.334 RESID 2 (Q): H 8.705 8.705 8.601 0.104 RESID 3 (G): N 110.481 110.481 106.716 3.765 RESID 3 (G): C 174.116 174.116 173.262 0.854 RESID 3 (G): CA 45.115 45.115 45.565 -0.450 RESID 3 (G): H 8.540 8.540 8.258 0.282 RESID 4 (D): N 120.750 120.750 120.374 0.376 RESID 4 (D): HA 4.641 4.641 4.681 -0.040 RESID 4 (D): C 175.974 175.974 173.853 2.121 RESID 4 (D): CA 54.456 54.456 54.557 -0.101 RESID 4 (D): CB 41.190 41.190 42.015 -0.825 RESID 4 (D): H 8.251 8.251 7.916 0.335 RESID 5 (N): N 118.421 118.421 121.546 -3.125 RESID 5 (N): HA 4.761 4.761 4.804 -0.043 RESID 5 (N): C 174.017 174.017 173.026 0.991 RESID 5 (N): CA 53.354 53.354 53.175 0.179 RESID 5 (N): CB 38.936 38.936 40.000 -1.064 RESID 5 (N): H 8.513 8.513 8.389 0.124 RESID 6 (E): N 120.905 120.905 122.840 -1.935 RESID 6 (E): HA 5.472 5.472 5.121 0.351 RESID 6 (E): C 175.808 175.808 174.668 1.140 RESID 6 (E): CA 55.095 55.095 55.346 -0.251 RESID 6 (E): CB 33.013 33.013 33.145 -0.132 RESID 6 (E): H 8.116 8.116 8.283 -0.167 RESID 7 (I): N 122.567 122.567 116.408 6.159 RESID 7 (I): HA 4.534 4.534 4.760 -0.226 RESID 7 (I): C 174.653 174.653 174.317 0.336 RESID 7 (I): CA 60.113 60.113 60.247 -0.134 RESID 7 (I): CB 41.342 41.342 41.638 -0.296 RESID 7 (I): H 8.966 8.966 9.088 -0.122 RESID 8 (S): N 120.446 120.446 117.150 3.296 RESID 8 (S): HA 5.536 5.536 5.564 -0.028 RESID 8 (S): C 174.082 174.082 173.193 0.889 RESID 8 (S): CA 57.050 57.050 57.662 -0.612 RESID 8 (S): CB 65.470 65.470 66.157 -0.687 RESID 8 (S): H 8.773 8.773 8.295 0.478 RESID 9 (V): N 124.896 124.896 123.599 1.297 RESID 9 (V): HA 4.190 4.190 4.374 -0.184 RESID 9 (V): C 176.141 176.141 175.572 0.569 RESID 9 (V): CA 61.298 61.298 61.217 0.081 RESID 9 (V): CB 33.763 33.763 33.176 0.587 RESID 9 (V): H 8.874 8.874 8.906 -0.032 RESID 10 (G): N 117.992 117.992 116.964 1.028 RESID 10 (G): C 174.785 174.785 174.780 0.005 RESID 10 (G): CA 47.330 47.330 46.725 0.605 RESID 10 (G): H 9.114 9.114 8.551 0.563 RESID 11 (N): N 124.908 124.908 123.182 1.726 RESID 11 (N): HA 4.688 4.688 5.021 -0.333 RESID 11 (N): C 174.765 174.765 174.127 0.638 RESID 11 (N): CA 52.878 52.878 52.650 0.228 RESID 11 (N): CB 37.277 37.277 39.381 -2.104 RESID 11 (N): H 8.609 8.609 8.532 0.077 RESID 12 (L): N 123.550 123.550 121.967 1.583 RESID 12 (L): HA 5.415 5.415 5.125 0.290 RESID 12 (L): C 175.653 175.653 176.007 -0.354 RESID 12 (L): CA 53.937 53.937 53.998 -0.061 RESID 12 (L): CB 44.438 44.438 42.227 2.211 RESID 12 (L): H 8.256 8.256 7.453 0.803 RESID 13 (R): N 124.719 124.719 123.170 1.549 RESID 13 (R): HA 5.227 5.227 5.032 0.195 RESID 13 (R): C 173.394 173.394 174.562 -1.168 RESID 13 (R): CA 55.017 55.017 54.996 0.021 RESID 13 (R): CB 34.507 34.507 33.339 1.168 RESID 13 (R): H 9.169 9.169 8.360 0.809 RESID 14 (L): N 127.743 127.743 125.069 2.674 RESID 14 (L): HA 5.316 5.316 4.952 0.364 RESID 14 (L): C 174.807 174.807 174.154 0.653 RESID 14 (L): CA 53.816 53.816 53.999 -0.183 RESID 14 (L): CB 45.806 45.806 46.350 -0.544 RESID 14 (L): H 9.394 9.394 9.253 0.141 RESID 15 (N): N 125.577 125.577 125.670 -0.093 RESID 15 (N): HA 5.407 5.407 5.304 0.103 RESID 15 (N): C 175.621 175.621 175.771 -0.150 RESID 15 (N): CA 52.044 52.044 52.203 -0.159 RESID 15 (N): CB 40.067 40.067 39.807 0.260 RESID 15 (N): H 9.520 9.520 8.551 0.969 RESID 16 (V): N 123.478 123.478 126.438 -2.960 RESID 16 (V): HA 4.080 4.080 3.969 0.111 RESID 16 (V): C 177.902 177.902 177.342 0.560 RESID 16 (V): CA 64.414 64.414 65.340 -0.926 RESID 16 (V): CB 32.204 32.204 32.023 0.181 RESID 16 (V): H 8.759 8.759 8.561 0.198 RESID 17 (T): N 117.004 117.004 115.367 1.637 RESID 17 (T): HA 4.340 4.340 4.056 0.284 RESID 17 (T): C 176.177 176.177 176.134 0.043 RESID 17 (T): CA 65.922 65.922 64.982 0.940 RESID 17 (T): CB 68.899 68.899 68.958 -0.059 RESID 17 (T): H 8.045 8.045 7.687 0.358 RESID 18 (R): N 117.565 117.565 118.643 -1.078 RESID 18 (R): HA 4.198 4.198 4.305 -0.107 RESID 18 (R): C 174.802 174.802 176.245 -1.443 RESID 18 (R): CA 55.605 55.605 56.852 -1.247 RESID 18 (R): CB 31.225 31.225 30.524 0.701 RESID 18 (R): H 8.035 8.035 8.450 -0.415 RESID 19 (R): N 117.471 117.471 118.915 -1.444 RESID 19 (R): HA 3.914 3.914 3.291 0.623 RESID 19 (R): C 174.359 174.359 174.124 0.235 RESID 19 (R): CA 56.487 56.487 56.271 0.216 RESID 19 (R): CB 26.248 26.248 28.181 -1.933 RESID 19 (R): H 7.877 7.877 7.964 -0.087 RESID 20 (L): N 118.701 118.701 121.170 -2.469 RESID 20 (L): HA 4.530 4.530 4.498 0.032 RESID 20 (L): C 174.619 174.619 173.734 0.885 RESID 20 (L): CA 52.854 52.854 54.068 -1.214 RESID 20 (L): CB 47.247 47.247 45.499 1.748 RESID 20 (L): H 7.565 7.565 7.635 -0.070 RESID 21 (V): N 120.636 120.636 124.766 -4.130 RESID 21 (V): HA 5.197 5.197 4.943 0.254 RESID 21 (V): C 174.036 174.036 175.054 -1.018 RESID 21 (V): CA 59.871 59.871 61.124 -1.253 RESID 21 (V): CB 34.448 34.448 33.632 0.816 RESID 21 (V): H 8.466 8.466 8.367 0.099 RESID 22 (W): N 126.709 126.709 126.050 0.659 RESID 22 (W): HA 5.130 5.130 5.325 -0.195 RESID 22 (W): C 174.877 174.877 174.979 -0.102 RESID 22 (W): CA 57.067 57.067 56.109 0.958 RESID 22 (W): CB 33.137 33.137 32.903 0.234 RESID 22 (W): H 9.596 9.596 9.148 0.448 RESID 23 (L): N 123.443 123.443 123.949 -0.506 RESID 23 (L): HA 5.034 5.034 4.652 0.382 RESID 23 (L): C 177.552 177.552 176.940 0.612 RESID 23 (L): CA 53.427 53.427 53.639 -0.212 RESID 23 (L): CB 43.922 43.922 43.169 0.753 RESID 23 (L): H 8.834 8.834 9.220 -0.386 RESID 24 (G): N 117.546 117.546 117.460 0.086 RESID 24 (G): C 174.915 174.915 174.929 -0.014 RESID 24 (G): CA 47.220 47.220 45.562 1.658 RESID 24 (G): H 9.401 9.401 8.593 0.808 RESID 25 (E): N 124.565 124.565 112.852 11.713 RESID 25 (E): HA 4.328 4.328 3.818 0.510 RESID 25 (E): C 176.350 176.350 175.820 0.530 RESID 25 (E): CA 56.400 56.400 58.083 -1.683 RESID 25 (E): CB 29.811 29.811 28.424 1.387 RESID 25 (E): H 9.051 9.051 8.858 0.193 RESID 26 (T): N 117.538 117.538 111.145 6.393 RESID 26 (T): HA 4.305 4.305 4.644 -0.339 RESID 26 (T): C 173.226 173.226 173.891 -0.665 RESID 26 (T): CA 62.118 62.118 60.627 1.491 RESID 26 (T): CB 70.399 70.399 70.999 -0.600 RESID 26 (T): H 8.140 8.140 7.416 0.724 RESID 27 (A): N 131.183 131.183 127.903 3.280 RESID 27 (A): HA 4.090 4.090 3.893 0.197 RESID 27 (A): C 177.483 177.483 176.927 0.556 RESID 27 (A): CA 52.434 52.434 52.191 0.243 RESID 27 (A): CB 17.915 17.915 18.706 -0.791 RESID 27 (A): H 8.937 8.937 8.726 0.211 RESID 28 (L): N 124.160 124.160 125.697 -1.537 RESID 28 (L): HA 4.336 4.336 4.291 0.045 RESID 28 (L): C 176.114 176.114 176.371 -0.257 RESID 28 (L): CA 53.606 53.606 55.041 -1.435 RESID 28 (L): CB 43.322 43.322 43.301 0.021 RESID 28 (L): H 8.663 8.663 7.817 0.846 RESID 29 (D): N 124.715 124.715 127.525 -2.810 RESID 29 (D): HA 4.710 4.710 4.708 0.002 RESID 29 (D): C 174.721 174.721 175.358 -0.637 RESID 29 (D): CA 53.324 53.324 54.222 -0.898 RESID 29 (D): CB 40.336 40.336 39.685 0.651 RESID 29 (D): H 8.690 8.690 8.577 0.113 RESID 30 (L): N 123.472 123.472 120.514 2.958 RESID 30 (L): HA 4.831 4.831 4.918 -0.087 RESID 30 (L): C 177.944 177.944 176.157 1.787 RESID 30 (L): CA 52.937 52.937 53.062 -0.125 RESID 30 (L): CB 43.980 43.980 44.307 -0.327 RESID 30 (L): H 7.969 7.969 7.517 0.452 RESID 31 (T): N 115.969 115.969 111.871 4.098 RESID 31 (T): HA 4.700 4.700 4.463 0.237 RESID 31 (T): C 173.645 173.645 174.994 -1.349 RESID 31 (T): CA 60.704 60.704 60.255 0.448 RESID 31 (T): CB 67.869 67.869 69.465 -1.596 RESID 31 (T): H 8.864 8.864 8.191 0.673 RESID 32 (P): HA 4.280 4.280 4.041 0.239 RESID 32 (P): C 178.657 178.657 178.639 0.018 RESID 32 (P): CA 66.504 66.504 65.804 0.700 RESID 32 (P): CB 31.979 31.979 31.690 0.289 RESID 33 (K): N 116.417 116.417 117.290 -0.873 RESID 33 (K): HA 3.924 3.924 3.901 0.023 RESID 33 (K): C 178.084 178.084 179.084 -1.000 RESID 33 (K): CA 59.665 59.665 59.705 -0.040 RESID 33 (K): CB 32.572 32.572 31.828 0.744 RESID 33 (K): H 8.044 8.044 8.281 -0.237 RESID 34 (E): N 118.272 118.272 119.097 -0.825 RESID 34 (E): HA 3.620 3.620 3.923 -0.303 RESID 34 (E): C 178.512 178.512 178.756 -0.244 RESID 34 (E): CA 59.544 59.544 59.197 0.347 RESID 34 (E): CB 30.521 30.521 29.499 1.022 RESID 34 (E): H 7.376 7.376 7.597 -0.221 RESID 35 (Y): N 118.351 118.351 120.007 -1.656 RESID 35 (Y): HA 3.697 3.697 4.003 -0.306 RESID 35 (Y): C 177.597 177.597 177.011 0.586 RESID 35 (Y): CA 62.301 62.301 61.087 1.214 RESID 35 (Y): CB 37.934 37.934 38.270 -0.336 RESID 35 (Y): H 8.950 8.950 7.901 1.049 RESID 36 (A): N 123.913 123.913 121.465 2.448 RESID 36 (A): HA 3.743 3.743 4.068 -0.325 RESID 36 (A): C 180.061 180.061 179.182 0.879 RESID 36 (A): CA 55.413 55.413 54.853 0.559 RESID 36 (A): CB 18.062 18.062 18.108 -0.046 RESID 36 (A): H 8.147 8.147 7.774 0.373 RESID 37 (L): N 116.924 116.924 119.818 -2.894 RESID 37 (L): HA 3.910 3.910 4.094 -0.184 RESID 37 (L): C 177.760 177.760 179.209 -1.449 RESID 37 (L): CA 57.336 57.336 57.460 -0.124 RESID 37 (L): CB 43.043 43.043 41.321 1.722 RESID 37 (L): H 7.651 7.651 7.424 0.227 RESID 38 (L): N 118.232 118.232 119.264 -1.032 RESID 38 (L): HA 3.870 3.870 3.730 0.140 RESID 38 (L): C 178.524 178.524 178.669 -0.145 RESID 38 (L): CA 57.397 57.397 58.532 -1.135 RESID 38 (L): CB 41.129 41.129 40.980 0.149 RESID 38 (L): H 8.550 8.550 8.388 0.162 RESID 39 (S): N 113.045 113.045 113.916 -0.871 RESID 39 (S): HA 3.700 3.700 3.939 -0.239 RESID 39 (S): C 175.854 175.854 176.520 -0.666 RESID 39 (S): CA 62.126 62.126 62.136 -0.010 RESID 39 (S): CB 68.227 68.227 62.690 5.537 RESID 39 (S): H 8.540 8.540 7.857 0.683 RESID 40 (R): N 121.521 121.521 121.914 -0.393 RESID 40 (R): HA 4.010 4.010 4.167 -0.157 RESID 40 (R): C 178.731 178.731 178.186 0.545 RESID 40 (R): CA 58.311 58.311 58.206 0.105 RESID 40 (R): CB 28.525 28.525 29.906 -1.381 RESID 40 (R): H 7.112 7.112 7.437 -0.325 RESID 41 (L): N 115.939 115.939 120.494 -4.555 RESID 41 (L): HA 3.992 3.992 3.894 0.098 RESID 41 (L): C 180.049 180.049 179.570 0.479 RESID 41 (L): CA 57.836 57.836 58.248 -0.412 RESID 41 (L): CB 42.016 42.016 41.852 0.164 RESID 41 (L): H 7.960 7.960 8.114 -0.154 RESID 42 (M): N 116.335 116.335 117.220 -0.885 RESID 42 (M): HA 3.877 3.877 4.068 -0.191 RESID 42 (M): C 178.748 178.748 178.429 0.319 RESID 42 (M): CA 59.530 59.530 58.687 0.843 RESID 42 (M): CB 33.449 33.449 32.558 0.891 RESID 42 (M): H 8.825 8.825 8.530 0.295 RESID 43 (M): N 119.000 119.000 119.202 -0.202 RESID 43 (M): HA 4.137 4.137 4.222 -0.085 RESID 43 (M): C 176.813 176.813 176.454 0.359 RESID 43 (M): CA 58.405 58.405 58.255 0.150 RESID 43 (M): CB 32.382 32.382 32.834 -0.452 RESID 43 (M): H 8.250 8.250 7.521 0.729 RESID 44 (K): N 117.715 117.715 117.551 0.164 RESID 44 (K): HA 4.631 4.631 4.556 0.075 RESID 44 (K): C 175.226 175.226 175.004 0.222 RESID 44 (K): CA 52.826 52.826 54.629 -1.803 RESID 44 (K): CB 31.471 31.471 32.305 -0.834 RESID 44 (K): H 7.088 7.088 7.377 -0.289 RESID 45 (A): N 122.613 122.613 122.724 -0.111 RESID 45 (A): HA 4.319 4.319 4.290 0.029 RESID 45 (A): C 178.994 178.994 177.524 1.470 RESID 45 (A): CA 54.674 54.674 53.551 1.123 RESID 45 (A): CB 19.397 19.397 17.939 1.458 RESID 45 (A): H 6.952 6.952 7.853 -0.901 RESID 46 (G): N 109.561 109.561 111.824 -2.263 RESID 46 (G): C 173.547 173.547 174.080 -0.533 RESID 46 (G): CA 45.466 45.466 45.078 0.389 RESID 46 (G): H 8.944 8.944 8.241 0.703 RESID 47 (S): N 116.886 116.886 117.025 -0.139 RESID 47 (S): HA 5.130 5.130 5.013 0.117 RESID 47 (S): C 170.481 170.481 171.881 -1.400 RESID 47 (S): CA 55.988 55.988 56.342 -0.353 RESID 47 (S): CB 65.098 65.098 65.570 -0.472 RESID 47 (S): H 8.759 8.759 7.994 0.765 RESID 48 (P): HA 4.418 4.418 4.708 -0.290 RESID 48 (P): C 175.854 175.854 176.234 -0.380 RESID 48 (P): CA 62.446 62.446 62.542 -0.096 RESID 48 (P): CB 32.909 32.909 32.046 0.863 RESID 49 (V): N 124.173 124.173 124.139 0.034 RESID 49 (V): HA 4.411 4.411 4.214 0.197 RESID 49 (V): C 175.186 175.186 175.760 -0.574 RESID 49 (V): CA 61.459 61.459 61.256 0.203 RESID 49 (V): CB 33.496 33.496 33.322 0.174 RESID 49 (V): H 9.235 9.235 8.967 0.268 RESID 50 (H): N 128.035 128.035 126.054 1.981 RESID 50 (H): HA 3.570 3.570 4.149 -0.579 RESID 50 (H): C 177.130 177.130 175.909 1.221 RESID 50 (H): CA 58.453 58.453 55.636 2.817 RESID 50 (H): CB 31.542 31.542 30.411 1.131 RESID 50 (H): H 8.791 8.791 8.807 -0.016 RESID 51 (R): N 125.631 125.631 126.618 -0.987 RESID 51 (R): HA 3.880 3.880 3.920 -0.040 RESID 51 (R): C 176.786 176.786 177.455 -0.669 RESID 51 (R): CA 60.079 60.079 59.105 0.974 RESID 51 (R): CB 30.150 30.150 29.740 0.410 RESID 51 (R): H 8.544 8.544 8.371 0.173 RESID 52 (E): N 120.964 120.964 119.396 1.568 RESID 52 (E): HA 4.080 4.080 3.899 0.181 RESID 52 (E): C 179.334 179.334 178.387 0.947 RESID 52 (E): CA 59.769 59.769 58.719 1.050 RESID 52 (E): CB 29.228 29.228 28.608 0.620 RESID 52 (E): H 10.831 10.831 7.647 3.184 RESID 53 (I): N 119.337 119.337 119.483 -0.146 RESID 53 (I): HA 3.871 3.871 3.651 0.220 RESID 53 (I): C 178.080 178.080 178.153 -0.073 RESID 53 (I): CA 63.110 63.110 64.471 -1.361 RESID 53 (I): CB 37.496 37.496 37.518 -0.022 RESID 53 (I): H 7.239 7.239 7.639 -0.400 RESID 54 (L): N 118.502 118.502 118.302 0.200 RESID 54 (L): HA 4.160 4.160 4.135 0.025 RESID 54 (L): C 178.676 178.676 178.972 -0.296 RESID 54 (L): CA 57.074 57.074 57.171 -0.097 RESID 54 (L): CB 41.323 41.323 41.371 -0.048 RESID 54 (L): H 7.198 7.198 7.301 -0.103 RESID 55 (Y): N 117.114 117.114 119.577 -2.463 RESID 55 (Y): HA 4.135 4.135 4.001 0.134 RESID 55 (Y): C 177.987 177.987 177.219 0.768 RESID 55 (Y): CA 61.137 61.137 61.300 -0.163 RESID 55 (Y): CB 38.107 38.107 38.641 -0.534 RESID 55 (Y): H 8.872 8.872 7.757 1.115 RESID 56 (N): N 116.720 116.720 116.524 0.196 RESID 56 (N): HA 4.485 4.485 4.262 0.223 RESID 56 (N): C 177.439 177.439 175.824 1.615 RESID 56 (N): CA 56.013 56.013 56.078 -0.065 RESID 56 (N): CB 38.290 38.290 38.014 0.276 RESID 56 (N): H 7.796 7.796 7.893 -0.097 RESID 57 (D): N 118.532 118.532 119.765 -1.233 RESID 57 (D): HA 4.540 4.540 4.232 0.308 RESID 57 (D): C 177.886 177.886 177.046 0.840 RESID 57 (D): CA 57.086 57.086 56.720 0.366 RESID 57 (D): CB 40.880 40.880 40.506 0.374 RESID 57 (D): H 7.842 7.842 7.211 0.631 RESID 58 (I): N 109.975 109.975 117.031 -7.056 RESID 58 (I): HA 4.300 4.300 3.761 0.539 RESID 58 (I): C 175.916 175.916 175.642 0.274 RESID 58 (I): CA 61.340 61.340 61.798 -0.458 RESID 58 (I): CB 38.830 38.830 37.545 1.285 RESID 58 (I): H 7.277 7.277 7.240 0.037 RESID 59 (Y): N 122.761 122.761 111.899 10.862 RESID 59 (Y): HA 4.296 4.296 4.345 -0.049 RESID 59 (Y): C 176.037 176.037 173.836 2.201 RESID 59 (Y): CA 59.170 59.170 56.875 2.295 RESID 59 (Y): CB 38.277 38.277 38.339 -0.062 RESID 59 (Y): H 7.788 7.788 7.477 0.311 RESID 60 (S): N 117.350 117.350 114.726 2.624 RESID 60 (S): HA 4.292 4.292 4.566 -0.274 RESID 60 (S): C 174.206 174.206 174.327 -0.121 RESID 60 (S): CA 57.976 57.976 58.458 -0.481 RESID 60 (S): CB 63.884 63.884 63.496 0.388 RESID 60 (S): H 7.721 7.721 8.499 -0.778 RESID 61 (W): N 122.170 122.170 121.626 0.544 RESID 61 (W): HA 4.477 4.477 4.560 -0.083 RESID 61 (W): C 175.798 175.798 175.847 -0.049 RESID 61 (W): CA 57.863 57.863 58.541 -0.678 RESID 61 (W): CB 28.826 28.826 29.109 -0.283 RESID 61 (W): H 7.990 7.990 7.884 0.106 RESID 62 (D): N 119.118 119.118 116.414 2.704 RESID 62 (D): HA 4.440 4.440 4.706 -0.266 RESID 62 (D): C 175.559 175.559 174.531 1.028 RESID 62 (D): CA 53.811 53.811 53.597 0.214 RESID 62 (D): CB 40.716 40.716 41.873 -1.157 RESID 62 (D): H 7.900 7.900 7.572 0.328 RESID 63 (N): N 117.586 117.586 118.314 -0.728 RESID 63 (N): HA 4.546 4.546 4.358 0.188 RESID 63 (N): C 174.737 174.737 173.550 1.187 RESID 63 (N): CA 53.158 53.158 53.905 -0.747 RESID 63 (N): CB 38.743 38.743 38.374 0.369 RESID 63 (N): H 8.080 8.080 8.414 -0.334 RESID 64 (E): N 121.831 121.831 121.006 0.825 RESID 64 (E): HA 4.580 4.580 4.492 0.088 RESID 64 (E): C 174.706 174.706 174.179 0.527 RESID 64 (E): CA 54.760 54.760 54.580 0.180 RESID 64 (E): CB 29.829 29.829 30.147 -0.318 RESID 64 (E): H 8.224 8.224 8.395 -0.171 RESID 65 (P): HA 4.394 4.394 4.702 -0.308 RESID 65 (P): C 177.312 177.312 176.857 0.455 RESID 65 (P): CA 63.824 63.824 62.626 1.198 RESID 65 (P): CB 31.871 31.871 32.310 -0.439 RESID 66 (A): N 122.755 122.755 123.802 -1.047 RESID 66 (A): HA 4.350 4.350 4.232 0.118 RESID 66 (A): C 178.352 178.352 178.111 0.241 RESID 66 (A): CA 52.848 52.848 53.307 -0.459 RESID 66 (A): CB 19.086 19.086 18.698 0.389 RESID 66 (A): H 8.465 8.465 8.367 0.098 RESID 67 (T): N 111.079 111.079 115.721 -4.642 RESID 67 (T): HA 4.287 4.287 4.224 0.063 RESID 67 (T): C 175.040 175.040 173.615 1.425 RESID 67 (T): CA 62.505 62.505 62.496 0.009 RESID 67 (T): CB 69.187 69.187 69.357 -0.170 RESID 67 (T): H 8.002 8.002 7.808 0.194 RESID 68 (N): N 120.768 120.768 120.292 0.476 RESID 68 (N): HA 4.979 4.979 4.647 0.332 RESID 68 (N): C 175.250 175.250 174.784 0.466 RESID 68 (N): CA 53.036 53.036 53.748 -0.712 RESID 68 (N): CB 38.678 38.678 38.784 -0.106 RESID 68 (N): H 8.280 8.280 8.498 -0.218 RESID 69 (T): N 112.288 112.288 115.286 -2.998 RESID 69 (T): HA 4.480 4.480 4.395 0.085 RESID 69 (T): C 175.830 175.830 175.179 0.651 RESID 69 (T): CA 62.328 62.328 63.897 -1.569 RESID 69 (T): CB 69.927 69.927 69.471 0.456 RESID 69 (T): H 7.691 7.691 8.294 -0.603 RESID 70 (L): N 123.384 123.384 121.440 1.944 RESID 70 (L): HA 4.080 4.080 4.489 -0.409 RESID 70 (L): C 177.457 177.457 178.032 -0.575 RESID 70 (L): CA 58.608 58.608 58.636 -0.028 RESID 70 (L): CB 41.494 41.494 40.455 1.039 RESID 70 (L): H 8.843 8.843 8.422 0.421 RESID 71 (E): N 116.878 116.878 119.044 -2.166 RESID 71 (E): HA 3.705 3.705 4.243 -0.538 RESID 71 (E): C 179.305 179.305 178.820 0.485 RESID 71 (E): CA 61.171 61.171 59.106 2.065 RESID 71 (E): CB 28.828 28.828 28.627 0.201 RESID 71 (E): H 8.652 8.652 8.825 -0.173 RESID 72 (V): N 121.419 121.419 120.365 1.054 RESID 72 (V): HA 3.685 3.685 3.872 -0.187 RESID 72 (V): C 177.680 177.680 177.460 0.220 RESID 72 (V): CA 66.111 66.111 66.149 -0.038 RESID 72 (V): CB 31.467 31.467 31.280 0.187 RESID 72 (V): H 7.559 7.559 7.892 -0.333 RESID 73 (H): N 118.272 118.272 120.321 -2.049 RESID 73 (H): HA 4.460 4.460 4.272 0.188 RESID 73 (H): C 178.616 178.616 177.946 0.670 RESID 73 (H): CA 60.206 60.206 60.393 -0.187 RESID 73 (H): CB 31.269 31.269 29.936 1.333 RESID 73 (H): H 7.420 7.420 8.161 -0.741 RESID 74 (I): N 118.940 118.940 119.487 -0.547 RESID 74 (I): HA 3.570 3.570 3.779 -0.209 RESID 74 (I): C 177.819 177.819 177.489 0.330 RESID 74 (I): CA 61.943 61.943 65.441 -3.498 RESID 74 (I): CB 34.275 34.275 37.783 -3.508 RESID 74 (I): H 8.515 8.515 7.860 0.655 RESID 75 (H): N 120.484 120.484 119.921 0.563 RESID 75 (H): HA 4.270 4.270 4.199 0.071 RESID 75 (H): C 177.445 177.445 177.426 0.019 RESID 75 (H): CA 60.116 60.116 60.088 0.028 RESID 75 (H): CB 28.812 28.812 29.781 -0.969 RESID 75 (H): H 8.189 8.189 7.989 0.200 RESID 76 (N): N 119.098 119.098 117.505 1.593 RESID 76 (N): HA 4.389 4.389 4.588 -0.199 RESID 76 (N): C 178.615 178.615 178.078 0.537 RESID 76 (N): CA 55.505 55.505 55.884 -0.379 RESID 76 (N): CB 37.309 37.309 38.567 -1.258 RESID 76 (N): H 8.456 8.456 8.248 0.208 RESID 77 (L): N 120.517 120.517 122.080 -1.563 RESID 77 (L): HA 3.951 3.951 4.321 -0.370 RESID 77 (L): C 178.945 178.945 178.348 0.597 RESID 77 (L): CA 57.996 57.996 57.474 0.522 RESID 77 (L): CB 43.106 43.106 41.529 1.577 RESID 77 (L): H 8.579 8.579 8.364 0.215 RESID 78 (R): N 119.521 119.521 119.951 -0.430 RESID 78 (R): HA 3.660 3.660 3.873 -0.213 RESID 78 (R): C 178.766 178.766 178.488 0.278 RESID 78 (R): CA 59.435 59.435 59.070 0.365 RESID 78 (R): CB 30.834 30.834 29.543 1.291 RESID 78 (R): H 8.687 8.687 8.807 -0.120 RESID 79 (E): N 116.882 116.882 116.652 0.230 RESID 79 (E): HA 3.929 3.929 4.112 -0.183 RESID 79 (E): C 178.226 178.226 178.752 -0.526 RESID 79 (E): CA 58.666 58.666 58.600 0.066 RESID 79 (E): CB 29.551 29.551 29.162 0.389 RESID 79 (E): H 7.717 7.717 7.786 -0.069 RESID 80 (K): N 116.574 116.574 118.300 -1.726 RESID 80 (K): HA 4.252 4.252 4.104 0.148 RESID 80 (K): C 178.413 178.413 178.546 -0.133 RESID 80 (K): CA 59.061 59.061 58.769 0.292 RESID 80 (K): CB 34.438 34.438 32.837 1.601 RESID 80 (K): H 7.419 7.419 7.481 -0.062 RESID 81 (I): N 108.393 108.393 111.326 -2.933 RESID 81 (I): HA 4.684 4.684 4.006 0.678 RESID 81 (I): C 174.986 174.986 176.530 -1.544 RESID 81 (I): CA 61.146 61.146 61.941 -0.795 RESID 81 (I): CB 39.212 39.212 38.381 0.831 RESID 81 (I): H 8.162 8.162 7.603 0.559 RESID 82 (G): N 113.636 113.636 109.719 3.917 RESID 82 (G): C 175.419 175.419 175.074 0.345 RESID 82 (G): CA 44.856 44.856 44.859 -0.003 RESID 82 (G): H 7.852 7.852 7.641 0.211 RESID 83 (K): N 125.732 125.732 122.408 3.324 RESID 83 (K): HA 3.730 3.730 3.883 -0.153 RESID 83 (K): C 178.177 178.177 178.242 -0.065 RESID 83 (K): CA 59.922 59.922 58.965 0.957 RESID 83 (K): CB 32.366 32.366 31.782 0.584 RESID 83 (K): H 8.511 8.511 7.712 0.799 RESID 84 (S): N 110.852 110.852 116.675 -5.823 RESID 84 (S): HA 4.346 4.346 4.219 0.127 RESID 84 (S): C 175.008 175.008 175.986 -0.978 RESID 84 (S): CA 58.935 58.935 60.985 -2.050 RESID 84 (S): CB 63.140 63.140 62.566 0.574 RESID 84 (S): H 8.438 8.438 8.364 0.074 RESID 85 (R): N 118.561 118.561 117.851 0.710 RESID 85 (R): HA 4.230 4.230 4.495 -0.265 RESID 85 (R): C 176.208 176.208 175.544 0.664 RESID 85 (R): CA 57.156 57.156 55.231 1.925 RESID 85 (R): CB 30.388 30.388 30.308 0.080 RESID 85 (R): H 7.656 7.656 7.735 -0.079 RESID 86 (I): N 113.200 113.200 118.120 -4.920 RESID 86 (I): HA 4.895 4.895 4.355 0.540 RESID 86 (I): C 175.573 175.573 175.387 0.186 RESID 86 (I): CA 59.461 59.461 58.797 0.664 RESID 86 (I): CB 39.188 39.188 39.980 -0.792 RESID 86 (I): H 6.880 6.880 7.989 -1.109 RESID 87 (R): N 128.727 128.727 122.739 5.988 RESID 87 (R): HA 4.797 4.797 4.686 0.111 RESID 87 (R): C 176.501 176.501 174.761 1.740 RESID 87 (R): CA 53.664 53.664 55.048 -1.384 RESID 87 (R): CB 32.011 32.011 33.242 -1.231 RESID 87 (R): H 9.786 9.786 8.367 1.419 RESID 88 (T): N 122.821 122.821 117.326 5.495 RESID 88 (T): HA 4.138 4.138 4.126 0.012 RESID 88 (T): C 173.802 173.802 174.183 -0.381 RESID 88 (T): CA 63.514 63.514 60.625 2.889 RESID 88 (T): CB 68.908 68.908 69.821 -0.913 RESID 88 (T): H 9.421 9.421 8.441 0.980 RESID 89 (V): N 130.400 130.400 126.305 4.095 RESID 89 (V): HA 4.180 4.180 4.165 0.015 RESID 89 (V): CA 61.378 61.378 61.281 0.097 RESID 89 (V): CB 30.886 30.886 32.113 -1.227 RESID 89 (V): H 8.400 8.400 8.061 0.339 RESID 91 (G): C 173.530 173.530 174.092 -0.562 RESID 91 (G): CA 45.525 45.525 46.136 -0.611 RESID 92 (F): N 119.601 119.601 121.391 -1.790 RESID 92 (F): HA 4.441 4.441 4.353 0.088 RESID 92 (F): C 174.744 174.744 175.717 -0.973 RESID 92 (F): CA 60.054 60.054 60.698 -0.644 RESID 92 (F): CB 43.433 43.433 39.960 3.473 RESID 92 (F): H 8.332 8.332 7.909 0.423 RESID 93 (G): N 105.445 105.445 103.942 1.503 RESID 93 (G): C 171.776 171.776 172.735 -0.959 RESID 93 (G): CA 46.715 46.715 44.344 2.371 RESID 93 (G): H 8.377 8.377 7.807 0.570 RESID 94 (Y): N 122.471 122.471 116.318 6.153 RESID 94 (Y): HA 5.430 5.430 4.779 0.651 RESID 94 (Y): C 172.889 172.889 173.845 -0.956 RESID 94 (Y): CA 57.369 57.369 57.846 -0.477 RESID 94 (Y): CB 44.052 44.052 43.955 0.097 RESID 94 (Y): H 8.475 8.475 8.173 0.302 RESID 95 (M): N 118.643 118.643 119.722 -1.079 RESID 95 (M): HA 4.890 4.890 4.855 0.035 RESID 95 (M): C 173.438 173.438 173.690 -0.252 RESID 95 (M): CA 54.125 54.125 55.330 -1.205 RESID 95 (M): CB 39.364 39.364 37.019 2.345 RESID 95 (M): H 8.936 8.936 8.647 0.289 RESID 96 (L): N 130.194 130.194 125.684 4.510 RESID 96 (L): HA 5.080 5.080 4.503 0.577 RESID 96 (L): C 174.912 174.912 176.439 -1.527 RESID 96 (L): CA 53.482 53.482 54.021 -0.539 RESID 96 (L): CB 43.756 43.756 42.725 1.031 RESID 96 (L): H 9.848 9.848 8.675 1.173 RESID 97 (A): N 131.168 131.168 126.958 4.210 RESID 97 (A): HA 4.336 4.336 4.144 0.192 RESID 97 (A): C 176.560 176.560 177.287 -0.727 RESID 97 (A): CA 51.895 51.895 52.765 -0.870 RESID 97 (A): CB 20.011 20.011 18.951 1.060 RESID 97 (A): H 8.681 8.681 8.659 0.022 RESID 98 (N): N 118.268 118.268 124.555 -6.287 RESID 98 (N): HA 4.680 4.680 4.551 0.129 RESID 98 (N): C 174.939 174.939 174.018 0.921 RESID 98 (N): CA 52.429 52.429 52.960 -0.531 RESID 98 (N): CB 38.912 38.912 37.953 0.959 RESID 98 (N): H 8.654 8.654 8.619 0.035 RESID 99 (N): N 117.488 117.488 118.143 -0.655 RESID 99 (N): HA 4.800 4.800 4.465 0.335 RESID 99 (N): C 174.744 174.744 173.921 0.823 RESID 99 (N): CA 53.048 53.048 54.131 -1.083 RESID 99 (N): CB 39.039 39.039 36.974 2.065 RESID 99 (N): H 8.131 8.131 8.572 -0.441 RESID 100 (I): N 118.881 118.881 115.785 3.096 RESID 100 (I): HA 4.240 4.240 4.233 0.007 RESID 100 (I): C 175.769 175.769 175.724 0.045 RESID 100 (I): CA 61.004 61.004 60.932 0.072 RESID 100 (I): CB 38.679 38.679 38.764 -0.085 RESID 100 (I): H 8.139 8.139 8.303 -0.164 RESID 101 (D): N 123.516 123.516 121.160 2.356 RESID 101 (D): HA 4.720 4.720 4.506 0.214 RESID 101 (D): C 176.210 176.210 176.776 -0.566 RESID 101 (D): CA 54.513 54.513 55.776 -1.263 RESID 101 (D): CB 41.221 41.221 40.858 0.363 RESID 101 (D): H 8.426 8.426 8.462 -0.036 RESID 102 (T): N 113.358 113.358 117.186 -3.828 RESID 102 (T): HA 4.360 4.360 4.359 0.001 RESID 102 (T): C 173.733 173.733 174.845 -1.112 RESID 102 (T): CA 61.477 61.477 62.623 -1.146 RESID 102 (T): CB 69.788 69.788 69.115 0.673 RESID 102 (T): H 8.045 8.045 7.876 0.169 N HA C CA CB H RESID 3 (G): 3.765 ----- 0.854 -0.450 ----- 0.282 RESID 4 (D): 0.376 -0.040 2.121 -0.101 -0.825 0.335 RESID 5 (N): -3.125 -0.043 0.991 0.179 -1.064 0.124 RESID 6 (E): -1.935 0.351 1.140 -0.251 -0.132 -0.167 RESID 7 (I): 6.159 -0.226 0.336 -0.134 -0.296 -0.122 RESID 8 (S): 3.296 -0.028 0.889 -0.612 -0.687 0.478 RESID 9 (V): 1.297 -0.184 0.569 0.081 0.587 -0.032 RESID 10 (G): 1.028 ----- 0.005 0.605 ----- 0.563 RESID 11 (N): 1.726 -0.333 0.638 0.228 -2.104 0.077 RESID 12 (L): 1.583 0.290 -0.354 -0.061 2.211 0.803 RESID 13 (R): 1.549 0.195 -1.168 0.021 1.168 0.809 RESID 14 (L): 2.674 0.364 0.653 -0.183 -0.544 0.141 RESID 15 (N): -0.093 0.103 -0.150 -0.159 0.260 0.969 RESID 16 (V): -2.960 0.111 0.560 -0.926 0.181 0.198 RESID 17 (T): 1.637 0.284 0.043 0.940 -0.059 0.358 RESID 18 (R): -1.078 -0.107 -1.443 -1.247 0.701 -0.415 RESID 19 (R): -1.444 0.623 0.235 0.216 -1.933 -0.087 RESID 20 (L): -2.469 0.032 0.885 -1.214 1.748 -0.070 RESID 21 (V): -4.130 0.254 -1.018 -1.253 0.816 0.099 RESID 22 (W): 0.659 -0.195 -0.102 0.958 0.234 0.448 RESID 23 (L): -0.506 0.382 0.612 -0.212 0.753 -0.386 RESID 24 (G): 0.086 ----- -0.014 1.658 ----- 0.808 RESID 25 (E): 11.713 0.510 0.530 -1.683 1.387 0.193 RESID 26 (T): 6.393 -0.339 -0.665 1.491 -0.600 0.724 RESID 27 (A): 3.280 0.197 0.556 0.243 -0.791 0.211 RESID 28 (L): -1.537 0.045 -0.257 -1.435 0.021 0.846 RESID 29 (D): -2.810 0.002 -0.637 -0.898 0.651 0.113 RESID 30 (L): 2.958 -0.087 1.787 -0.125 -0.327 0.452 RESID 31 (T): 4.098 0.237 -1.349 0.448 -1.596 0.673 RESID 32 (P): ----- 0.239 0.018 0.700 0.289 ----- RESID 33 (K): -0.873 0.023 -1.000 -0.040 0.744 -0.237 RESID 34 (E): -0.825 -0.303 -0.244 0.347 1.022 -0.221 RESID 35 (Y): -1.656 -0.306 0.586 1.214 -0.336 1.049 RESID 36 (A): 2.448 -0.325 0.879 0.559 -0.046 0.373 RESID 37 (L): -2.894 -0.184 -1.449 -0.124 1.722 0.227 RESID 38 (L): -1.032 0.140 -0.145 -1.135 0.149 0.162 RESID 39 (S): -0.871 -0.239 -0.666 -0.010 5.537 0.683 RESID 40 (R): -0.393 -0.157 0.545 0.105 -1.381 -0.325 RESID 41 (L): -4.555 0.098 0.479 -0.412 0.164 -0.154 RESID 42 (M): -0.885 -0.191 0.319 0.843 0.891 0.295 RESID 43 (M): -0.202 -0.085 0.359 0.150 -0.452 0.729 RESID 44 (K): 0.164 0.075 0.222 -1.803 -0.834 -0.289 RESID 45 (A): -0.111 0.029 1.470 1.123 1.458 -0.901 RESID 46 (G): -2.263 ----- -0.533 0.389 ----- 0.703 RESID 47 (S): -0.139 0.117 -1.400 -0.353 -0.472 0.765 RESID 48 (P): ----- -0.290 -0.380 -0.096 0.863 ----- RESID 49 (V): 0.034 0.197 -0.574 0.203 0.174 0.268 RESID 50 (H): 1.981 -0.579 1.221 2.817 1.131 -0.016 RESID 51 (R): -0.987 -0.040 -0.669 0.974 0.410 0.173 RESID 52 (E): 1.568 0.181 0.947 1.050 0.620 3.184 RESID 53 (I): -0.146 0.220 -0.073 -1.361 -0.022 -0.400 RESID 54 (L): 0.200 0.025 -0.296 -0.097 -0.048 -0.103 RESID 55 (Y): -2.463 0.134 0.768 -0.163 -0.534 1.115 RESID 56 (N): 0.196 0.223 1.615 -0.065 0.276 -0.097 RESID 57 (D): -1.233 0.308 0.840 0.366 0.374 0.631 RESID 58 (I): -7.056 0.539 0.274 -0.458 1.285 0.037 RESID 59 (Y): 10.862 -0.049 2.201 2.295 -0.062 0.311 RESID 60 (S): 2.624 -0.274 -0.121 -0.481 0.388 -0.778 RESID 61 (W): 0.544 -0.083 -0.049 -0.678 -0.283 0.106 RESID 62 (D): 2.704 -0.266 1.028 0.214 -1.157 0.328 RESID 63 (N): -0.728 0.188 1.187 -0.747 0.369 -0.334 RESID 64 (E): 0.825 0.088 0.527 0.180 -0.318 -0.171 RESID 65 (P): ----- -0.308 0.455 1.198 -0.439 ----- RESID 66 (A): -1.047 0.118 0.241 -0.459 0.389 0.098 RESID 67 (T): -4.642 0.063 1.425 0.009 -0.170 0.194 RESID 68 (N): 0.476 0.332 0.466 -0.712 -0.106 -0.218 RESID 69 (T): -2.998 0.085 0.651 -1.569 0.456 -0.603 RESID 70 (L): 1.944 -0.409 -0.575 -0.028 1.039 0.421 RESID 71 (E): -2.166 -0.538 0.485 2.065 0.201 -0.173 RESID 72 (V): 1.054 -0.187 0.220 -0.038 0.187 -0.333 RESID 73 (H): -2.049 0.188 0.670 -0.187 1.333 -0.741 RESID 74 (I): -0.547 -0.209 0.330 -3.498 -3.508 0.655 RESID 75 (H): 0.563 0.071 0.019 0.028 -0.969 0.200 RESID 76 (N): 1.593 -0.199 0.537 -0.379 -1.258 0.208 RESID 77 (L): -1.563 -0.370 0.597 0.522 1.577 0.215 RESID 78 (R): -0.430 -0.213 0.278 0.365 1.291 -0.120 RESID 79 (E): 0.230 -0.183 -0.526 0.066 0.389 -0.069 RESID 80 (K): -1.726 0.148 -0.133 0.292 1.601 -0.062 RESID 81 (I): -2.933 0.678 -1.544 -0.795 0.831 0.559 RESID 82 (G): 3.917 ----- 0.345 -0.003 ----- 0.211 RESID 83 (K): 3.324 -0.153 -0.065 0.957 0.584 0.799 RESID 84 (S): -5.823 0.127 -0.978 -2.050 0.574 0.074 RESID 85 (R): 0.710 -0.265 0.664 1.925 0.080 -0.079 RESID 86 (I): -4.920 0.540 0.186 0.664 -0.792 -1.109 RESID 87 (R): 5.988 0.111 1.740 -1.384 -1.231 1.419 RESID 88 (T): 5.495 0.012 -0.381 2.889 -0.913 0.980 RESID 89 (V): 4.095 0.015 ----- 0.097 -1.227 0.339 RESID 91 (G): ----- ----- -0.562 -0.611 ----- ----- RESID 92 (F): -1.790 0.088 -0.973 -0.644 3.473 0.423 RESID 93 (G): 1.503 ----- -0.959 2.371 ----- 0.570 RESID 94 (Y): 6.153 0.651 -0.956 -0.477 0.097 0.302 RESID 95 (M): -1.079 0.035 -0.252 -1.205 2.345 0.289 RESID 96 (L): 4.510 0.577 -1.527 -0.539 1.031 1.173 RESID 97 (A): 4.210 0.192 -0.727 -0.870 1.060 0.022 RESID 98 (N): -6.287 0.129 0.921 -0.531 0.959 0.035 RESID 99 (N): -0.655 0.335 0.823 -1.083 2.065 -0.441 RESID 100 (I): 3.096 0.007 0.045 0.072 -0.085 -0.164 RESID 101 (D): 2.356 0.214 -0.566 -1.263 0.363 -0.036 RESID 102 (T): -3.828 0.001 -1.112 -1.146 0.673 0.169 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 96 Average Difference: -0.356 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 107 Average Difference: -0.070 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 99 Average Difference: -0.140 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 100 Average Difference: 0.039 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 93 Average Difference: -0.279 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 96 Average Difference: -0.217 +/- 0.553 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 121.959 0.031 RESID 2 (Q): HA 4.337 4.337 4.318 0.019 RESID 2 (Q): C 176.320 176.320 176.444 -0.124 RESID 2 (Q): CA 56.295 56.295 56.355 -0.060 RESID 2 (Q): CB 29.270 29.270 26.892 2.378 RESID 2 (Q): H 8.705 8.705 8.517 0.188 RESID 3 (G): N 110.481 110.481 109.232 1.249 RESID 3 (G): C 174.116 174.116 173.345 0.771 RESID 3 (G): CA 45.115 45.115 45.175 -0.060 RESID 3 (G): H 8.540 8.540 8.507 0.033 RESID 4 (D): N 120.750 120.750 118.501 2.249 RESID 4 (D): HA 4.641 4.641 4.708 -0.067 RESID 4 (D): C 175.974 175.974 173.424 2.550 RESID 4 (D): CA 54.456 54.456 53.516 0.940 RESID 4 (D): CB 41.190 41.190 42.459 -1.269 RESID 4 (D): H 8.251 8.251 7.739 0.512 RESID 5 (N): N 118.421 118.421 117.763 0.658 RESID 5 (N): HA 4.761 4.761 4.892 -0.131 RESID 5 (N): C 174.017 174.017 173.091 0.926 RESID 5 (N): CA 53.354 53.354 53.061 0.293 RESID 5 (N): CB 38.936 38.936 41.870 -2.934 RESID 5 (N): H 8.513 8.513 8.273 0.240 RESID 6 (E): N 120.905 120.905 120.067 0.838 RESID 6 (E): HA 5.472 5.472 4.779 0.693 RESID 6 (E): C 175.808 175.808 174.597 1.211 RESID 6 (E): CA 55.095 55.095 55.821 -0.726 RESID 6 (E): CB 33.013 33.013 32.469 0.544 RESID 6 (E): H 8.116 8.116 8.377 -0.261 RESID 7 (I): N 122.567 122.567 115.081 7.486 RESID 7 (I): HA 4.534 4.534 4.728 -0.194 RESID 7 (I): C 174.653 174.653 173.839 0.814 RESID 7 (I): CA 60.113 60.113 59.680 0.433 RESID 7 (I): CB 41.342 41.342 41.784 -0.442 RESID 7 (I): H 8.966 8.966 8.497 0.469 RESID 8 (S): N 120.446 120.446 117.369 3.077 RESID 8 (S): HA 5.536 5.536 5.568 -0.032 RESID 8 (S): C 174.082 174.082 173.758 0.324 RESID 8 (S): CA 57.050 57.050 56.637 0.413 RESID 8 (S): CB 65.470 65.470 65.388 0.082 RESID 8 (S): H 8.773 8.773 8.365 0.408 RESID 9 (V): N 124.896 124.896 125.168 -0.272 RESID 9 (V): HA 4.190 4.190 4.399 -0.209 RESID 9 (V): C 176.141 176.141 175.910 0.231 RESID 9 (V): CA 61.298 61.298 61.443 -0.145 RESID 9 (V): CB 33.763 33.763 31.987 1.776 RESID 9 (V): H 8.874 8.874 8.851 0.023 RESID 10 (G): N 117.992 117.992 118.087 -0.095 RESID 10 (G): C 174.785 174.785 174.840 -0.055 RESID 10 (G): CA 47.330 47.330 46.871 0.459 RESID 10 (G): H 9.114 9.114 8.730 0.384 RESID 11 (N): N 124.908 124.908 123.776 1.132 RESID 11 (N): HA 4.688 4.688 4.838 -0.150 RESID 11 (N): C 174.765 174.765 174.254 0.511 RESID 11 (N): CA 52.878 52.878 52.905 -0.027 RESID 11 (N): CB 37.277 37.277 39.480 -2.203 RESID 11 (N): H 8.609 8.609 8.372 0.237 RESID 12 (L): N 123.550 123.550 122.457 1.093 RESID 12 (L): HA 5.415 5.415 5.089 0.326 RESID 12 (L): C 175.653 175.653 176.097 -0.444 RESID 12 (L): CA 53.937 53.937 54.005 -0.069 RESID 12 (L): CB 44.438 44.438 41.817 2.621 RESID 12 (L): H 8.256 8.256 7.596 0.660 RESID 13 (R): N 124.719 124.719 124.480 0.239 RESID 13 (R): HA 5.227 5.227 4.742 0.485 RESID 13 (R): C 173.394 173.394 175.082 -1.688 RESID 13 (R): CA 55.017 55.017 55.444 -0.428 RESID 13 (R): CB 34.507 34.507 31.790 2.717 RESID 13 (R): H 9.169 9.169 8.264 0.905 RESID 14 (L): N 127.743 127.743 125.792 1.951 RESID 14 (L): HA 5.316 5.316 4.801 0.515 RESID 14 (L): C 174.807 174.807 175.872 -1.065 RESID 14 (L): CA 53.816 53.816 54.164 -0.348 RESID 14 (L): CB 45.806 45.806 44.038 1.768 RESID 14 (L): H 9.394 9.394 9.117 0.277 RESID 15 (N): N 125.577 125.577 121.775 3.802 RESID 15 (N): HA 5.407 5.407 5.206 0.201 RESID 15 (N): C 175.621 175.621 176.258 -0.637 RESID 15 (N): CA 52.044 52.044 52.903 -0.859 RESID 15 (N): CB 40.067 40.067 40.223 -0.156 RESID 15 (N): H 9.520 9.520 8.690 0.830 RESID 16 (V): N 123.478 123.478 125.898 -2.420 RESID 16 (V): HA 4.080 4.080 3.931 0.149 RESID 16 (V): C 177.902 177.902 176.790 1.112 RESID 16 (V): CA 64.414 64.414 64.521 -0.107 RESID 16 (V): CB 32.204 32.204 31.825 0.379 RESID 16 (V): H 8.759 8.759 8.493 0.266 RESID 17 (T): N 117.004 117.004 114.988 2.016 RESID 17 (T): HA 4.340 4.340 4.058 0.282 RESID 17 (T): C 176.177 176.177 175.803 0.374 RESID 17 (T): CA 65.922 65.922 65.142 0.780 RESID 17 (T): CB 68.899 68.899 69.164 -0.265 RESID 17 (T): H 8.045 8.045 7.609 0.436 RESID 18 (R): N 117.565 117.565 117.810 -0.245 RESID 18 (R): HA 4.198 4.198 4.435 -0.237 RESID 18 (R): C 174.802 174.802 175.719 -0.917 RESID 18 (R): CA 55.605 55.605 55.549 0.056 RESID 18 (R): CB 31.225 31.225 30.620 0.605 RESID 18 (R): H 8.035 8.035 8.258 -0.223 RESID 19 (R): N 117.471 117.471 119.089 -1.618 RESID 19 (R): HA 3.914 3.914 3.373 0.541 RESID 19 (R): C 174.359 174.359 174.152 0.207 RESID 19 (R): CA 56.487 56.487 56.272 0.215 RESID 19 (R): CB 26.248 26.248 28.323 -2.075 RESID 19 (R): H 7.877 7.877 7.793 0.084 RESID 20 (L): N 118.701 118.701 121.308 -2.607 RESID 20 (L): HA 4.530 4.530 4.573 -0.043 RESID 20 (L): C 174.619 174.619 173.563 1.056 RESID 20 (L): CA 52.854 52.854 53.969 -1.115 RESID 20 (L): CB 47.247 47.247 46.475 0.772 RESID 20 (L): H 7.565 7.565 8.073 -0.508 RESID 21 (V): N 120.636 120.636 119.492 1.144 RESID 21 (V): HA 5.197 5.197 5.063 0.134 RESID 21 (V): C 174.036 174.036 174.417 -0.381 RESID 21 (V): CA 59.871 59.871 60.673 -0.802 RESID 21 (V): CB 34.448 34.448 35.592 -1.144 RESID 21 (V): H 8.466 8.466 8.246 0.220 RESID 22 (W): N 126.709 126.709 123.896 2.813 RESID 22 (W): HA 5.130 5.130 5.311 -0.181 RESID 22 (W): C 174.877 174.877 174.683 0.194 RESID 22 (W): CA 57.067 57.067 55.990 1.077 RESID 22 (W): CB 33.137 33.137 33.317 -0.180 RESID 22 (W): H 9.596 9.596 8.635 0.961 RESID 23 (L): N 123.443 123.443 125.085 -1.642 RESID 23 (L): HA 5.034 5.034 4.681 0.353 RESID 23 (L): C 177.552 177.552 175.952 1.600 RESID 23 (L): CA 53.427 53.427 53.491 -0.064 RESID 23 (L): CB 43.922 43.922 43.244 0.678 RESID 23 (L): H 8.834 8.834 9.270 -0.436 RESID 24 (G): N 117.546 117.546 115.490 2.056 RESID 24 (G): C 174.915 174.915 174.966 -0.051 RESID 24 (G): CA 47.220 47.220 45.666 1.554 RESID 24 (G): H 9.401 9.401 8.571 0.830 RESID 25 (E): N 124.565 124.565 115.432 9.133 RESID 25 (E): HA 4.328 4.328 3.927 0.401 RESID 25 (E): C 176.350 176.350 175.444 0.906 RESID 25 (E): CA 56.400 56.400 57.880 -1.480 RESID 25 (E): CB 29.811 29.811 29.597 0.214 RESID 25 (E): H 9.051 9.051 8.718 0.333 RESID 26 (T): N 117.538 117.538 111.234 6.304 RESID 26 (T): HA 4.305 4.305 4.631 -0.326 RESID 26 (T): C 173.226 173.226 173.622 -0.396 RESID 26 (T): CA 62.118 62.118 60.880 1.238 RESID 26 (T): CB 70.399 70.399 70.838 -0.439 RESID 26 (T): H 8.140 8.140 7.456 0.684 RESID 27 (A): N 131.183 131.183 128.977 2.206 RESID 27 (A): HA 4.090 4.090 4.024 0.066 RESID 27 (A): C 177.483 177.483 176.799 0.684 RESID 27 (A): CA 52.434 52.434 52.179 0.255 RESID 27 (A): CB 17.915 17.915 18.906 -0.991 RESID 27 (A): H 8.937 8.937 8.681 0.256 RESID 28 (L): N 124.160 124.160 125.888 -1.728 RESID 28 (L): HA 4.336 4.336 4.457 -0.121 RESID 28 (L): C 176.114 176.114 176.218 -0.104 RESID 28 (L): CA 53.606 53.606 54.422 -0.816 RESID 28 (L): CB 43.322 43.322 44.383 -1.061 RESID 28 (L): H 8.663 8.663 7.634 1.029 RESID 29 (D): N 124.715 124.715 125.258 -0.543 RESID 29 (D): HA 4.710 4.710 4.683 0.027 RESID 29 (D): C 174.721 174.721 175.148 -0.427 RESID 29 (D): CA 53.324 53.324 53.052 0.272 RESID 29 (D): CB 40.336 40.336 39.927 0.409 RESID 29 (D): H 8.690 8.690 8.457 0.232 RESID 30 (L): N 123.472 123.472 120.235 3.237 RESID 30 (L): HA 4.831 4.831 4.852 -0.021 RESID 30 (L): C 177.944 177.944 176.437 1.507 RESID 30 (L): CA 52.937 52.937 53.522 -0.585 RESID 30 (L): CB 43.980 43.980 44.053 -0.073 RESID 30 (L): H 7.969 7.969 7.772 0.197 RESID 31 (T): N 115.969 115.969 112.982 2.987 RESID 31 (T): HA 4.700 4.700 4.473 0.227 RESID 31 (T): C 173.645 173.645 174.893 -1.248 RESID 31 (T): CA 60.704 60.704 59.944 0.760 RESID 31 (T): CB 67.869 67.869 69.235 -1.366 RESID 31 (T): H 8.864 8.864 8.301 0.563 RESID 32 (P): HA 4.280 4.280 4.068 0.212 RESID 32 (P): C 178.657 178.657 178.617 0.040 RESID 32 (P): CA 66.504 66.504 65.695 0.809 RESID 32 (P): CB 31.979 31.979 31.684 0.295 RESID 33 (K): N 116.417 116.417 117.499 -1.082 RESID 33 (K): HA 3.924 3.924 3.906 0.018 RESID 33 (K): C 178.084 178.084 179.158 -1.074 RESID 33 (K): CA 59.665 59.665 59.701 -0.036 RESID 33 (K): CB 32.572 32.572 31.775 0.797 RESID 33 (K): H 8.044 8.044 8.026 0.018 RESID 34 (E): N 118.272 118.272 118.886 -0.614 RESID 34 (E): HA 3.620 3.620 3.978 -0.358 RESID 34 (E): C 178.512 178.512 178.828 -0.316 RESID 34 (E): CA 59.544 59.544 59.290 0.254 RESID 34 (E): CB 30.521 30.521 29.143 1.378 RESID 34 (E): H 7.376 7.376 7.613 -0.237 RESID 35 (Y): N 118.351 118.351 119.829 -1.478 RESID 35 (Y): HA 3.697 3.697 4.080 -0.383 RESID 35 (Y): C 177.597 177.597 177.027 0.570 RESID 35 (Y): CA 62.301 62.301 61.286 1.014 RESID 35 (Y): CB 37.934 37.934 38.194 -0.260 RESID 35 (Y): H 8.950 8.950 7.696 1.254 RESID 36 (A): N 123.913 123.913 122.394 1.519 RESID 36 (A): HA 3.743 3.743 4.054 -0.311 RESID 36 (A): C 180.061 180.061 179.166 0.895 RESID 36 (A): CA 55.413 55.413 55.059 0.354 RESID 36 (A): CB 18.062 18.062 18.188 -0.126 RESID 36 (A): H 8.147 8.147 7.948 0.199 RESID 37 (L): N 116.924 116.924 119.524 -2.600 RESID 37 (L): HA 3.910 3.910 4.161 -0.251 RESID 37 (L): C 177.760 177.760 179.223 -1.463 RESID 37 (L): CA 57.336 57.336 58.222 -0.886 RESID 37 (L): CB 43.043 43.043 41.224 1.819 RESID 37 (L): H 7.651 7.651 7.526 0.125 RESID 38 (L): N 118.232 118.232 120.007 -1.775 RESID 38 (L): HA 3.870 3.870 3.794 0.076 RESID 38 (L): C 178.524 178.524 178.189 0.335 RESID 38 (L): CA 57.397 57.397 58.371 -0.974 RESID 38 (L): CB 41.129 41.129 41.184 -0.054 RESID 38 (L): H 8.550 8.550 8.278 0.272 RESID 39 (S): N 113.045 113.045 114.378 -1.333 RESID 39 (S): HA 3.700 3.700 4.061 -0.361 RESID 39 (S): C 175.854 175.854 177.051 -1.197 RESID 39 (S): CA 62.126 62.126 61.502 0.624 RESID 39 (S): CB 68.227 68.227 62.260 5.967 RESID 39 (S): H 8.540 8.540 8.045 0.495 RESID 40 (R): N 121.521 121.521 122.269 -0.748 RESID 40 (R): HA 4.010 4.010 4.248 -0.238 RESID 40 (R): C 178.731 178.731 178.585 0.146 RESID 40 (R): CA 58.311 58.311 58.151 0.160 RESID 40 (R): CB 28.525 28.525 29.976 -1.451 RESID 40 (R): H 7.112 7.112 7.355 -0.243 RESID 41 (L): N 115.939 115.939 119.777 -3.838 RESID 41 (L): HA 3.992 3.992 3.960 0.032 RESID 41 (L): C 180.049 180.049 179.535 0.514 RESID 41 (L): CA 57.836 57.836 58.458 -0.622 RESID 41 (L): CB 42.016 42.016 41.984 0.032 RESID 41 (L): H 7.960 7.960 8.137 -0.177 RESID 42 (M): N 116.335 116.335 116.810 -0.475 RESID 42 (M): HA 3.877 3.877 4.129 -0.252 RESID 42 (M): C 178.748 178.748 178.216 0.532 RESID 42 (M): CA 59.530 59.530 58.394 1.137 RESID 42 (M): CB 33.449 33.449 32.281 1.168 RESID 42 (M): H 8.825 8.825 8.640 0.185 RESID 43 (M): N 119.000 119.000 119.748 -0.748 RESID 43 (M): HA 4.137 4.137 4.262 -0.125 RESID 43 (M): C 176.813 176.813 176.568 0.245 RESID 43 (M): CA 58.405 58.405 58.072 0.333 RESID 43 (M): CB 32.382 32.382 32.855 -0.473 RESID 43 (M): H 8.250 8.250 7.593 0.657 RESID 44 (K): N 117.715 117.715 117.298 0.417 RESID 44 (K): HA 4.631 4.631 4.530 0.101 RESID 44 (K): C 175.226 175.226 174.953 0.273 RESID 44 (K): CA 52.826 52.826 54.726 -1.900 RESID 44 (K): CB 31.471 31.471 33.002 -1.531 RESID 44 (K): H 7.088 7.088 7.402 -0.314 RESID 45 (A): N 122.613 122.613 122.150 0.463 RESID 45 (A): HA 4.319 4.319 4.267 0.052 RESID 45 (A): C 178.994 178.994 178.240 0.754 RESID 45 (A): CA 54.674 54.674 53.737 0.937 RESID 45 (A): CB 19.397 19.397 18.854 0.543 RESID 45 (A): H 6.952 6.952 7.803 -0.851 RESID 46 (G): N 109.561 109.561 110.965 -1.404 RESID 46 (G): C 173.547 173.547 174.229 -0.682 RESID 46 (G): CA 45.466 45.466 45.039 0.427 RESID 46 (G): H 8.944 8.944 8.708 0.236 RESID 47 (S): N 116.886 116.886 116.053 0.833 RESID 47 (S): HA 5.130 5.130 4.978 0.152 RESID 47 (S): C 170.481 170.481 171.869 -1.388 RESID 47 (S): CA 55.988 55.988 55.367 0.620 RESID 47 (S): CB 65.098 65.098 64.948 0.149 RESID 47 (S): H 8.759 8.759 7.750 1.009 RESID 48 (P): HA 4.418 4.418 4.894 -0.476 RESID 48 (P): C 175.854 175.854 176.489 -0.635 RESID 48 (P): CA 62.446 62.446 62.486 -0.040 RESID 48 (P): CB 32.909 32.909 32.222 0.687 RESID 49 (V): N 124.173 124.173 124.103 0.070 RESID 49 (V): HA 4.411 4.411 4.300 0.111 RESID 49 (V): C 175.186 175.186 175.735 -0.549 RESID 49 (V): CA 61.459 61.459 61.015 0.444 RESID 49 (V): CB 33.496 33.496 33.715 -0.219 RESID 49 (V): H 9.235 9.235 8.619 0.616 RESID 50 (H): N 128.035 128.035 126.332 1.703 RESID 50 (H): HA 3.570 3.570 4.292 -0.722 RESID 50 (H): C 177.130 177.130 176.517 0.613 RESID 50 (H): CA 58.453 58.453 55.908 2.545 RESID 50 (H): CB 31.542 31.542 30.031 1.511 RESID 50 (H): H 8.791 8.791 8.879 -0.088 RESID 51 (R): N 125.631 125.631 126.665 -1.034 RESID 51 (R): HA 3.880 3.880 4.007 -0.127 RESID 51 (R): C 176.786 176.786 177.726 -0.940 RESID 51 (R): CA 60.079 60.079 59.090 0.989 RESID 51 (R): CB 30.150 30.150 29.941 0.209 RESID 51 (R): H 8.544 8.544 8.262 0.282 RESID 52 (E): N 120.964 120.964 120.054 0.910 RESID 52 (E): HA 4.080 4.080 3.952 0.128 RESID 52 (E): C 179.334 179.334 178.433 0.901 RESID 52 (E): CA 59.769 59.769 58.448 1.321 RESID 52 (E): CB 29.228 29.228 28.473 0.755 RESID 52 (E): H 10.831 10.831 7.450 3.381 RESID 53 (I): N 119.337 119.337 119.301 0.036 RESID 53 (I): HA 3.871 3.871 3.704 0.167 RESID 53 (I): C 178.080 178.080 178.264 -0.184 RESID 53 (I): CA 63.110 63.110 64.318 -1.208 RESID 53 (I): CB 37.496 37.496 37.793 -0.297 RESID 53 (I): H 7.239 7.239 7.415 -0.176 RESID 54 (L): N 118.502 118.502 118.371 0.131 RESID 54 (L): HA 4.160 4.160 4.260 -0.100 RESID 54 (L): C 178.676 178.676 178.894 -0.218 RESID 54 (L): CA 57.074 57.074 57.000 0.074 RESID 54 (L): CB 41.323 41.323 41.459 -0.136 RESID 54 (L): H 7.198 7.198 7.335 -0.137 RESID 55 (Y): N 117.114 117.114 119.801 -2.687 RESID 55 (Y): HA 4.135 4.135 4.170 -0.035 RESID 55 (Y): C 177.987 177.987 177.345 0.642 RESID 55 (Y): CA 61.137 61.137 61.344 -0.207 RESID 55 (Y): CB 38.107 38.107 38.629 -0.522 RESID 55 (Y): H 8.872 8.872 7.812 1.060 RESID 56 (N): N 116.720 116.720 117.359 -0.639 RESID 56 (N): HA 4.485 4.485 4.575 -0.090 RESID 56 (N): C 177.439 177.439 176.162 1.277 RESID 56 (N): CA 56.013 56.013 56.519 -0.506 RESID 56 (N): CB 38.290 38.290 38.196 0.095 RESID 56 (N): H 7.796 7.796 7.779 0.017 RESID 57 (D): N 118.532 118.532 120.083 -1.551 RESID 57 (D): HA 4.540 4.540 4.353 0.187 RESID 57 (D): C 177.886 177.886 178.005 -0.119 RESID 57 (D): CA 57.086 57.086 57.226 -0.140 RESID 57 (D): CB 40.880 40.880 40.500 0.380 RESID 57 (D): H 7.842 7.842 7.417 0.425 RESID 58 (I): N 109.975 109.975 116.931 -6.956 RESID 58 (I): HA 4.300 4.300 3.717 0.583 RESID 58 (I): C 175.916 175.916 176.061 -0.145 RESID 58 (I): CA 61.340 61.340 62.898 -1.558 RESID 58 (I): CB 38.830 38.830 38.121 0.709 RESID 58 (I): H 7.277 7.277 7.321 -0.044 RESID 59 (Y): N 122.761 122.761 119.617 3.144 RESID 59 (Y): HA 4.296 4.296 4.307 -0.011 RESID 59 (Y): C 176.037 176.037 174.491 1.546 RESID 59 (Y): CA 59.170 59.170 57.700 1.470 RESID 59 (Y): CB 38.277 38.277 39.226 -0.949 RESID 59 (Y): H 7.788 7.788 7.389 0.399 RESID 60 (S): N 117.350 117.350 116.973 0.377 RESID 60 (S): HA 4.292 4.292 4.685 -0.393 RESID 60 (S): C 174.206 174.206 173.703 0.503 RESID 60 (S): CA 57.976 57.976 58.466 -0.490 RESID 60 (S): CB 63.884 63.884 64.120 -0.236 RESID 60 (S): H 7.721 7.721 8.718 -0.997 RESID 61 (W): N 122.170 122.170 116.786 5.384 RESID 61 (W): HA 4.477 4.477 4.984 -0.507 RESID 61 (W): C 175.798 175.798 175.261 0.537 RESID 61 (W): CA 57.863 57.863 57.589 0.274 RESID 61 (W): CB 28.826 28.826 30.125 -1.298 RESID 61 (W): H 7.990 7.990 7.481 0.509 RESID 62 (D): N 119.118 119.118 121.315 -2.197 RESID 62 (D): HA 4.440 4.440 4.094 0.346 RESID 62 (D): C 175.559 175.559 175.529 0.030 RESID 62 (D): CA 53.811 53.811 55.274 -1.463 RESID 62 (D): CB 40.716 40.716 40.241 0.475 RESID 62 (D): H 7.900 7.900 7.140 0.760 RESID 63 (N): N 117.586 117.586 117.351 0.235 RESID 63 (N): HA 4.546 4.546 4.464 0.082 RESID 63 (N): C 174.737 174.737 173.772 0.965 RESID 63 (N): CA 53.158 53.158 53.309 -0.150 RESID 63 (N): CB 38.743 38.743 38.493 0.250 RESID 63 (N): H 8.080 8.080 7.973 0.107 RESID 64 (E): N 121.831 121.831 121.169 0.662 RESID 64 (E): HA 4.580 4.580 4.575 0.005 RESID 64 (E): C 174.706 174.706 173.855 0.851 RESID 64 (E): CA 54.760 54.760 54.645 0.115 RESID 64 (E): CB 29.829 29.829 29.913 -0.083 RESID 64 (E): H 8.224 8.224 8.091 0.133 RESID 65 (P): HA 4.394 4.394 4.169 0.225 RESID 65 (P): C 177.312 177.312 176.075 1.237 RESID 65 (P): CA 63.824 63.824 63.355 0.469 RESID 65 (P): CB 31.871 31.871 31.611 0.260 RESID 66 (A): N 122.755 122.755 128.328 -5.573 RESID 66 (A): HA 4.350 4.350 4.115 0.235 RESID 66 (A): C 178.352 178.352 177.611 0.741 RESID 66 (A): CA 52.848 52.848 53.403 -0.555 RESID 66 (A): CB 19.086 19.086 18.639 0.447 RESID 66 (A): H 8.465 8.465 8.564 -0.099 RESID 67 (T): N 111.079 111.079 109.599 1.480 RESID 67 (T): HA 4.287 4.287 3.846 0.441 RESID 67 (T): C 175.040 175.040 173.389 1.651 RESID 67 (T): CA 62.505 62.505 63.584 -1.079 RESID 67 (T): CB 69.187 69.187 67.525 1.663 RESID 67 (T): H 8.002 8.002 8.043 -0.041 RESID 68 (N): N 120.768 120.768 116.559 4.209 RESID 68 (N): HA 4.979 4.979 4.745 0.234 RESID 68 (N): C 175.250 175.250 174.705 0.545 RESID 68 (N): CA 53.036 53.036 52.543 0.493 RESID 68 (N): CB 38.678 38.678 39.779 -1.101 RESID 68 (N): H 8.280 8.280 7.310 0.970 RESID 69 (T): N 112.288 112.288 111.896 0.392 RESID 69 (T): HA 4.480 4.480 3.712 0.768 RESID 69 (T): C 175.830 175.830 174.977 0.853 RESID 69 (T): CA 62.328 62.328 64.744 -2.416 RESID 69 (T): CB 69.927 69.927 66.843 3.084 RESID 69 (T): H 7.691 7.691 8.488 -0.797 RESID 70 (L): N 123.384 123.384 117.577 5.807 RESID 70 (L): HA 4.080 4.080 4.215 -0.135 RESID 70 (L): C 177.457 177.457 177.782 -0.325 RESID 70 (L): CA 58.608 58.608 58.121 0.487 RESID 70 (L): CB 41.494 41.494 41.609 -0.115 RESID 70 (L): H 8.843 8.843 7.586 1.257 RESID 71 (E): N 116.878 116.878 119.229 -2.351 RESID 71 (E): HA 3.705 3.705 3.941 -0.236 RESID 71 (E): C 179.305 179.305 177.710 1.595 RESID 71 (E): CA 61.171 61.171 58.845 2.326 RESID 71 (E): CB 28.828 28.828 28.719 0.109 RESID 71 (E): H 8.652 8.652 8.381 0.271 RESID 72 (V): N 121.419 121.419 120.613 0.806 RESID 72 (V): HA 3.685 3.685 3.472 0.213 RESID 72 (V): C 177.680 177.680 177.961 -0.281 RESID 72 (V): CA 66.111 66.111 65.298 0.813 RESID 72 (V): CB 31.467 31.467 31.316 0.151 RESID 72 (V): H 7.559 7.559 7.600 -0.041 RESID 73 (H): N 118.272 118.272 118.952 -0.680 RESID 73 (H): HA 4.460 4.460 4.276 0.184 RESID 73 (H): C 178.616 178.616 178.366 0.250 RESID 73 (H): CA 60.206 60.206 58.978 1.228 RESID 73 (H): CB 31.269 31.269 29.054 2.215 RESID 73 (H): H 7.420 7.420 7.673 -0.253 RESID 74 (I): N 118.940 118.940 119.946 -1.006 RESID 74 (I): HA 3.570 3.570 3.671 -0.101 RESID 74 (I): C 177.819 177.819 177.743 0.076 RESID 74 (I): CA 61.943 61.943 65.540 -3.597 RESID 74 (I): CB 34.275 34.275 37.678 -3.403 RESID 74 (I): H 8.515 8.515 7.849 0.666 RESID 75 (H): N 120.484 120.484 119.030 1.454 RESID 75 (H): HA 4.270 4.270 4.180 0.090 RESID 75 (H): C 177.445 177.445 177.769 -0.324 RESID 75 (H): CA 60.116 60.116 59.371 0.745 RESID 75 (H): CB 28.812 28.812 29.840 -1.028 RESID 75 (H): H 8.189 8.189 8.053 0.136 RESID 76 (N): N 119.098 119.098 118.232 0.866 RESID 76 (N): HA 4.389 4.389 4.576 -0.187 RESID 76 (N): C 178.615 178.615 177.675 0.940 RESID 76 (N): CA 55.505 55.505 56.239 -0.734 RESID 76 (N): CB 37.309 37.309 38.563 -1.254 RESID 76 (N): H 8.456 8.456 8.341 0.115 RESID 77 (L): N 120.517 120.517 121.848 -1.331 RESID 77 (L): HA 3.951 3.951 4.170 -0.219 RESID 77 (L): C 178.945 178.945 178.013 0.932 RESID 77 (L): CA 57.996 57.996 57.772 0.224 RESID 77 (L): CB 43.106 43.106 41.561 1.545 RESID 77 (L): H 8.579 8.579 8.334 0.245 RESID 78 (R): N 119.521 119.521 119.995 -0.474 RESID 78 (R): HA 3.660 3.660 3.793 -0.133 RESID 78 (R): C 178.766 178.766 178.449 0.317 RESID 78 (R): CA 59.435 59.435 60.086 -0.651 RESID 78 (R): CB 30.834 30.834 30.130 0.704 RESID 78 (R): H 8.687 8.687 8.881 -0.194 RESID 79 (E): N 116.882 116.882 116.644 0.238 RESID 79 (E): HA 3.929 3.929 4.088 -0.159 RESID 79 (E): C 178.226 178.226 178.711 -0.485 RESID 79 (E): CA 58.666 58.666 58.795 -0.129 RESID 79 (E): CB 29.551 29.551 29.296 0.255 RESID 79 (E): H 7.717 7.717 7.824 -0.107 RESID 80 (K): N 116.574 116.574 118.092 -1.518 RESID 80 (K): HA 4.252 4.252 4.094 0.158 RESID 80 (K): C 178.413 178.413 178.802 -0.389 RESID 80 (K): CA 59.061 59.061 58.586 0.475 RESID 80 (K): CB 34.438 34.438 32.865 1.573 RESID 80 (K): H 7.419 7.419 7.651 -0.232 RESID 81 (I): N 108.393 108.393 111.963 -3.570 RESID 81 (I): HA 4.684 4.684 3.960 0.724 RESID 81 (I): C 174.986 174.986 176.516 -1.530 RESID 81 (I): CA 61.146 61.146 61.796 -0.650 RESID 81 (I): CB 39.212 39.212 38.212 1.000 RESID 81 (I): H 8.162 8.162 7.671 0.491 RESID 82 (G): N 113.636 113.636 109.766 3.870 RESID 82 (G): C 175.419 175.419 175.240 0.179 RESID 82 (G): CA 44.856 44.856 44.942 -0.086 RESID 82 (G): H 7.852 7.852 7.676 0.176 RESID 83 (K): N 125.732 125.732 121.851 3.881 RESID 83 (K): HA 3.730 3.730 3.961 -0.231 RESID 83 (K): C 178.177 178.177 178.445 -0.268 RESID 83 (K): CA 59.922 59.922 58.856 1.066 RESID 83 (K): CB 32.366 32.366 31.867 0.499 RESID 83 (K): H 8.511 8.511 8.089 0.422 RESID 84 (S): N 110.852 110.852 116.986 -6.134 RESID 84 (S): HA 4.346 4.346 4.139 0.207 RESID 84 (S): C 175.008 175.008 175.671 -0.663 RESID 84 (S): CA 58.935 58.935 61.327 -2.392 RESID 84 (S): CB 63.140 63.140 62.859 0.281 RESID 84 (S): H 8.438 8.438 8.319 0.119 RESID 85 (R): N 118.561 118.561 116.746 1.815 RESID 85 (R): HA 4.230 4.230 4.463 -0.234 RESID 85 (R): C 176.208 176.208 175.194 1.014 RESID 85 (R): CA 57.156 57.156 55.309 1.847 RESID 85 (R): CB 30.388 30.388 30.075 0.313 RESID 85 (R): H 7.656 7.656 7.688 -0.032 RESID 86 (I): N 113.200 113.200 117.891 -4.691 RESID 86 (I): HA 4.895 4.895 4.380 0.515 RESID 86 (I): C 175.573 175.573 175.618 -0.045 RESID 86 (I): CA 59.461 59.461 58.905 0.556 RESID 86 (I): CB 39.188 39.188 40.123 -0.935 RESID 86 (I): H 6.880 6.880 7.837 -0.957 RESID 87 (R): N 128.727 128.727 121.195 7.532 RESID 87 (R): HA 4.797 4.797 4.746 0.051 RESID 87 (R): C 176.501 176.501 175.143 1.358 RESID 87 (R): CA 53.664 53.664 54.952 -1.288 RESID 87 (R): CB 32.011 32.011 33.299 -1.288 RESID 87 (R): H 9.786 9.786 8.379 1.407 RESID 88 (T): N 122.821 122.821 115.169 7.652 RESID 88 (T): HA 4.138 4.138 4.075 0.063 RESID 88 (T): C 173.802 173.802 174.284 -0.482 RESID 88 (T): CA 63.514 63.514 61.323 2.191 RESID 88 (T): CB 68.908 68.908 69.492 -0.584 RESID 88 (T): H 9.421 9.421 8.490 0.931 RESID 89 (V): N 130.400 130.400 127.922 2.478 RESID 89 (V): HA 4.180 4.180 4.201 -0.021 RESID 89 (V): CA 61.378 61.378 61.493 -0.116 RESID 89 (V): CB 30.886 30.886 31.309 -0.423 RESID 89 (V): H 8.400 8.400 8.004 0.396 RESID 91 (G): C 173.530 173.530 173.375 0.155 RESID 91 (G): CA 45.525 45.525 44.840 0.685 RESID 92 (F): N 119.601 119.601 120.834 -1.233 RESID 92 (F): HA 4.441 4.441 4.665 -0.225 RESID 92 (F): C 174.744 174.744 173.410 1.334 RESID 92 (F): CA 60.054 60.054 58.190 1.864 RESID 92 (F): CB 43.433 43.433 41.959 1.474 RESID 92 (F): H 8.332 8.332 7.774 0.558 RESID 93 (G): N 105.445 105.445 105.692 -0.247 RESID 93 (G): C 171.776 171.776 172.089 -0.313 RESID 93 (G): CA 46.715 46.715 45.911 0.804 RESID 93 (G): H 8.377 8.377 7.375 1.002 RESID 94 (Y): N 122.471 122.471 117.735 4.736 RESID 94 (Y): HA 5.430 5.430 4.804 0.626 RESID 94 (Y): C 172.889 172.889 173.547 -0.658 RESID 94 (Y): CA 57.369 57.369 57.895 -0.526 RESID 94 (Y): CB 44.052 44.052 44.051 0.001 RESID 94 (Y): H 8.475 8.475 7.964 0.511 RESID 95 (M): N 118.643 118.643 118.262 0.381 RESID 95 (M): HA 4.890 4.890 4.834 0.056 RESID 95 (M): C 173.438 173.438 173.722 -0.284 RESID 95 (M): CA 54.125 54.125 55.551 -1.426 RESID 95 (M): CB 39.364 39.364 36.742 2.622 RESID 95 (M): H 8.936 8.936 8.502 0.434 RESID 96 (L): N 130.194 130.194 125.072 5.122 RESID 96 (L): HA 5.080 5.080 4.502 0.578 RESID 96 (L): C 174.912 174.912 176.357 -1.445 RESID 96 (L): CA 53.482 53.482 54.272 -0.790 RESID 96 (L): CB 43.756 43.756 42.844 0.912 RESID 96 (L): H 9.848 9.848 8.681 1.167 RESID 97 (A): N 131.168 131.168 125.659 5.509 RESID 97 (A): HA 4.336 4.336 4.261 0.075 RESID 97 (A): C 176.560 176.560 177.207 -0.647 RESID 97 (A): CA 51.895 51.895 52.308 -0.413 RESID 97 (A): CB 20.011 20.011 19.189 0.821 RESID 97 (A): H 8.681 8.681 8.502 0.179 RESID 98 (N): N 118.268 118.268 120.694 -2.426 RESID 98 (N): HA 4.680 4.680 4.466 0.214 RESID 98 (N): C 174.939 174.939 173.896 1.043 RESID 98 (N): CA 52.429 52.429 54.259 -1.830 RESID 98 (N): CB 38.912 38.912 38.887 0.025 RESID 98 (N): H 8.654 8.654 8.847 -0.193 RESID 99 (N): N 117.488 117.488 112.495 4.993 RESID 99 (N): HA 4.800 4.800 4.739 0.061 RESID 99 (N): C 174.744 174.744 175.183 -0.439 RESID 99 (N): CA 53.048 53.048 52.633 0.415 RESID 99 (N): CB 39.039 39.039 40.059 -1.020 RESID 99 (N): H 8.131 8.131 7.545 0.586 RESID 100 (I): N 118.881 118.881 121.344 -2.463 RESID 100 (I): HA 4.240 4.240 3.926 0.314 RESID 100 (I): C 175.769 175.769 175.783 -0.014 RESID 100 (I): CA 61.004 61.004 62.378 -1.374 RESID 100 (I): CB 38.679 38.679 36.809 1.869 RESID 100 (I): H 8.139 8.139 8.783 -0.644 RESID 101 (D): N 123.516 123.516 117.999 5.517 RESID 101 (D): HA 4.720 4.720 4.573 0.147 RESID 101 (D): C 176.210 176.210 176.706 -0.496 RESID 101 (D): CA 54.513 54.513 54.271 0.242 RESID 101 (D): CB 41.221 41.221 40.821 0.400 RESID 101 (D): H 8.426 8.426 8.139 0.287 RESID 102 (T): N 113.358 113.358 115.859 -2.501 RESID 102 (T): HA 4.360 4.360 3.992 0.368 RESID 102 (T): C 173.733 173.733 174.683 -0.950 RESID 102 (T): CA 61.477 61.477 64.038 -2.561 RESID 102 (T): CB 69.788 69.788 69.831 -0.043 RESID 102 (T): H 8.045 8.045 7.811 0.234 N HA C CA CB H RESID 3 (G): 1.249 ----- 0.771 -0.060 ----- 0.033 RESID 4 (D): 2.249 -0.067 2.550 0.940 -1.269 0.512 RESID 5 (N): 0.658 -0.131 0.926 0.293 -2.934 0.240 RESID 6 (E): 0.838 0.693 1.211 -0.726 0.544 -0.261 RESID 7 (I): 7.486 -0.194 0.814 0.433 -0.442 0.469 RESID 8 (S): 3.077 -0.032 0.324 0.413 0.082 0.408 RESID 9 (V): -0.272 -0.209 0.231 -0.145 1.776 0.023 RESID 10 (G): -0.095 ----- -0.055 0.459 ----- 0.384 RESID 11 (N): 1.132 -0.150 0.511 -0.027 -2.203 0.237 RESID 12 (L): 1.093 0.326 -0.444 -0.069 2.621 0.660 RESID 13 (R): 0.239 0.485 -1.688 -0.428 2.717 0.905 RESID 14 (L): 1.951 0.515 -1.065 -0.348 1.768 0.277 RESID 15 (N): 3.802 0.201 -0.637 -0.859 -0.156 0.830 RESID 16 (V): -2.420 0.149 1.112 -0.107 0.379 0.266 RESID 17 (T): 2.016 0.282 0.374 0.780 -0.265 0.436 RESID 18 (R): -0.245 -0.237 -0.917 0.056 0.605 -0.223 RESID 19 (R): -1.618 0.541 0.207 0.215 -2.075 0.084 RESID 20 (L): -2.607 -0.043 1.056 -1.115 0.772 -0.508 RESID 21 (V): 1.144 0.134 -0.381 -0.802 -1.144 0.220 RESID 22 (W): 2.813 -0.181 0.194 1.077 -0.180 0.961 RESID 23 (L): -1.642 0.353 1.600 -0.064 0.678 -0.436 RESID 24 (G): 2.056 ----- -0.051 1.554 ----- 0.830 RESID 25 (E): 9.133 0.401 0.906 -1.480 0.214 0.333 RESID 26 (T): 6.304 -0.326 -0.396 1.238 -0.439 0.684 RESID 27 (A): 2.206 0.066 0.684 0.255 -0.991 0.256 RESID 28 (L): -1.728 -0.121 -0.104 -0.816 -1.061 1.029 RESID 29 (D): -0.543 0.027 -0.427 0.272 0.409 0.232 RESID 30 (L): 3.237 -0.021 1.507 -0.585 -0.073 0.197 RESID 31 (T): 2.987 0.227 -1.248 0.760 -1.366 0.563 RESID 32 (P): ----- 0.212 0.040 0.809 0.295 ----- RESID 33 (K): -1.082 0.018 -1.074 -0.036 0.797 0.018 RESID 34 (E): -0.614 -0.358 -0.316 0.254 1.378 -0.237 RESID 35 (Y): -1.478 -0.383 0.570 1.014 -0.260 1.254 RESID 36 (A): 1.519 -0.311 0.895 0.354 -0.126 0.199 RESID 37 (L): -2.600 -0.251 -1.463 -0.886 1.819 0.125 RESID 38 (L): -1.775 0.076 0.335 -0.974 -0.054 0.272 RESID 39 (S): -1.333 -0.361 -1.197 0.624 5.967 0.495 RESID 40 (R): -0.748 -0.238 0.146 0.160 -1.451 -0.243 RESID 41 (L): -3.838 0.032 0.514 -0.622 0.032 -0.177 RESID 42 (M): -0.475 -0.252 0.532 1.137 1.168 0.185 RESID 43 (M): -0.748 -0.125 0.245 0.333 -0.473 0.657 RESID 44 (K): 0.417 0.101 0.273 -1.900 -1.531 -0.314 RESID 45 (A): 0.463 0.052 0.754 0.937 0.543 -0.851 RESID 46 (G): -1.404 ----- -0.682 0.427 ----- 0.236 RESID 47 (S): 0.833 0.152 -1.388 0.620 0.149 1.009 RESID 48 (P): ----- -0.476 -0.635 -0.040 0.687 ----- RESID 49 (V): 0.070 0.111 -0.549 0.444 -0.219 0.616 RESID 50 (H): 1.703 -0.722 0.613 2.545 1.511 -0.088 RESID 51 (R): -1.034 -0.127 -0.940 0.989 0.209 0.282 RESID 52 (E): 0.910 0.128 0.901 1.321 0.755 3.381 RESID 53 (I): 0.036 0.167 -0.184 -1.208 -0.297 -0.176 RESID 54 (L): 0.131 -0.100 -0.218 0.074 -0.136 -0.137 RESID 55 (Y): -2.687 -0.035 0.642 -0.207 -0.522 1.060 RESID 56 (N): -0.639 -0.090 1.277 -0.506 0.095 0.017 RESID 57 (D): -1.551 0.187 -0.119 -0.140 0.380 0.425 RESID 58 (I): -6.956 0.583 -0.145 -1.558 0.709 -0.044 RESID 59 (Y): 3.144 -0.011 1.546 1.470 -0.949 0.399 RESID 60 (S): 0.377 -0.393 0.503 -0.490 -0.236 -0.997 RESID 61 (W): 5.384 -0.507 0.537 0.274 -1.298 0.509 RESID 62 (D): -2.197 0.346 0.030 -1.463 0.475 0.760 RESID 63 (N): 0.235 0.082 0.965 -0.150 0.250 0.107 RESID 64 (E): 0.662 0.005 0.851 0.115 -0.083 0.133 RESID 65 (P): ----- 0.225 1.237 0.469 0.260 ----- RESID 66 (A): -5.573 0.235 0.741 -0.555 0.447 -0.099 RESID 67 (T): 1.480 0.441 1.651 -1.079 1.663 -0.041 RESID 68 (N): 4.209 0.234 0.545 0.493 -1.101 0.970 RESID 69 (T): 0.392 0.768 0.853 -2.416 3.084 -0.797 RESID 70 (L): 5.807 -0.135 -0.325 0.487 -0.115 1.257 RESID 71 (E): -2.351 -0.236 1.595 2.326 0.109 0.271 RESID 72 (V): 0.806 0.213 -0.281 0.813 0.151 -0.041 RESID 73 (H): -0.680 0.184 0.250 1.228 2.215 -0.253 RESID 74 (I): -1.006 -0.101 0.076 -3.597 -3.403 0.666 RESID 75 (H): 1.454 0.090 -0.324 0.745 -1.028 0.136 RESID 76 (N): 0.866 -0.187 0.940 -0.734 -1.254 0.115 RESID 77 (L): -1.331 -0.219 0.932 0.224 1.545 0.245 RESID 78 (R): -0.474 -0.133 0.317 -0.651 0.704 -0.194 RESID 79 (E): 0.238 -0.159 -0.485 -0.129 0.255 -0.107 RESID 80 (K): -1.518 0.158 -0.389 0.475 1.573 -0.232 RESID 81 (I): -3.570 0.724 -1.530 -0.650 1.000 0.491 RESID 82 (G): 3.870 ----- 0.179 -0.086 ----- 0.176 RESID 83 (K): 3.881 -0.231 -0.268 1.066 0.499 0.422 RESID 84 (S): -6.134 0.207 -0.663 -2.392 0.281 0.119 RESID 85 (R): 1.815 -0.234 1.014 1.847 0.313 -0.032 RESID 86 (I): -4.691 0.515 -0.045 0.556 -0.935 -0.957 RESID 87 (R): 7.532 0.051 1.358 -1.288 -1.288 1.407 RESID 88 (T): 7.652 0.063 -0.482 2.191 -0.584 0.931 RESID 89 (V): 2.478 -0.021 ----- -0.116 -0.423 0.396 RESID 91 (G): ----- ----- 0.155 0.685 ----- ----- RESID 92 (F): -1.233 -0.225 1.334 1.864 1.474 0.558 RESID 93 (G): -0.247 ----- -0.313 0.804 ----- 1.002 RESID 94 (Y): 4.736 0.626 -0.658 -0.526 0.001 0.511 RESID 95 (M): 0.381 0.056 -0.284 -1.426 2.622 0.434 RESID 96 (L): 5.122 0.578 -1.445 -0.790 0.912 1.167 RESID 97 (A): 5.509 0.075 -0.647 -0.413 0.821 0.179 RESID 98 (N): -2.426 0.214 1.043 -1.830 0.025 -0.193 RESID 99 (N): 4.993 0.061 -0.439 0.415 -1.020 0.586 RESID 100 (I): -2.463 0.314 -0.014 -1.374 1.869 -0.644 RESID 101 (D): 5.517 0.147 -0.496 0.242 0.400 0.287 RESID 102 (T): -2.501 0.368 -0.950 -2.561 -0.043 0.234 DATA CS_STAT_INFO N RMS: 3.072 ppm Count: 96 Average Difference: -0.644 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 107 Average Difference: -0.079 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 99 Average Difference: -0.150 +/- 0.833 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 100 Average Difference: 0.009 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 93 Average Difference: -0.225 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 96 Average Difference: -0.288 +/- 0.578 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 117.881 4.109 RESID 2 (Q): HA 4.337 4.337 4.080 0.257 RESID 2 (Q): C 176.320 176.320 176.347 -0.027 RESID 2 (Q): CA 56.295 56.295 56.441 -0.146 RESID 2 (Q): CB 29.270 29.270 28.178 1.092 RESID 2 (Q): H 8.705 8.705 8.562 0.143 RESID 3 (G): N 110.481 110.481 105.781 4.700 RESID 3 (G): C 174.116 174.116 174.214 -0.098 RESID 3 (G): CA 45.115 45.115 45.188 -0.073 RESID 3 (G): H 8.540 8.540 8.219 0.321 RESID 4 (D): N 120.750 120.750 121.230 -0.480 RESID 4 (D): HA 4.641 4.641 4.716 -0.075 RESID 4 (D): C 175.974 175.974 174.931 1.043 RESID 4 (D): CA 54.456 54.456 54.047 0.409 RESID 4 (D): CB 41.190 41.190 40.039 1.151 RESID 4 (D): H 8.251 8.251 8.073 0.178 RESID 5 (N): N 118.421 118.421 122.224 -3.803 RESID 5 (N): HA 4.761 4.761 4.768 -0.007 RESID 5 (N): C 174.017 174.017 172.794 1.223 RESID 5 (N): CA 53.354 53.354 53.607 -0.253 RESID 5 (N): CB 38.936 38.936 40.132 -1.196 RESID 5 (N): H 8.513 8.513 8.255 0.258 RESID 6 (E): N 120.905 120.905 121.971 -1.066 RESID 6 (E): HA 5.472 5.472 5.144 0.328 RESID 6 (E): C 175.808 175.808 174.643 1.165 RESID 6 (E): CA 55.095 55.095 55.761 -0.666 RESID 6 (E): CB 33.013 33.013 32.595 0.418 RESID 6 (E): H 8.116 8.116 8.275 -0.159 RESID 7 (I): N 122.567 122.567 115.328 7.239 RESID 7 (I): HA 4.534 4.534 4.758 -0.224 RESID 7 (I): C 174.653 174.653 174.234 0.419 RESID 7 (I): CA 60.113 60.113 59.896 0.217 RESID 7 (I): CB 41.342 41.342 42.032 -0.690 RESID 7 (I): H 8.966 8.966 8.673 0.293 RESID 8 (S): N 120.446 120.446 116.849 3.597 RESID 8 (S): HA 5.536 5.536 5.529 0.007 RESID 8 (S): C 174.082 174.082 173.455 0.627 RESID 8 (S): CA 57.050 57.050 57.592 -0.542 RESID 8 (S): CB 65.470 65.470 66.489 -1.018 RESID 8 (S): H 8.773 8.773 8.279 0.494 RESID 9 (V): N 124.896 124.896 121.552 3.344 RESID 9 (V): HA 4.190 4.190 4.283 -0.093 RESID 9 (V): C 176.141 176.141 175.875 0.266 RESID 9 (V): CA 61.298 61.298 62.026 -0.728 RESID 9 (V): CB 33.763 33.763 32.821 0.943 RESID 9 (V): H 8.874 8.874 8.914 -0.040 RESID 10 (G): N 117.992 117.992 117.907 0.085 RESID 10 (G): C 174.785 174.785 174.694 0.091 RESID 10 (G): CA 47.330 47.330 46.836 0.494 RESID 10 (G): H 9.114 9.114 8.576 0.538 RESID 11 (N): N 124.908 124.908 122.099 2.809 RESID 11 (N): HA 4.688 4.688 4.789 -0.101 RESID 11 (N): C 174.765 174.765 174.612 0.153 RESID 11 (N): CA 52.878 52.878 52.652 0.226 RESID 11 (N): CB 37.277 37.277 39.405 -2.128 RESID 11 (N): H 8.609 8.609 8.382 0.227 RESID 12 (L): N 123.550 123.550 123.648 -0.098 RESID 12 (L): HA 5.415 5.415 4.904 0.511 RESID 12 (L): C 175.653 175.653 175.923 -0.270 RESID 12 (L): CA 53.937 53.937 54.755 -0.818 RESID 12 (L): CB 44.438 44.438 42.202 2.236 RESID 12 (L): H 8.256 8.256 7.627 0.629 RESID 13 (R): N 124.719 124.719 123.729 0.990 RESID 13 (R): HA 5.227 5.227 4.696 0.531 RESID 13 (R): C 173.394 173.394 174.365 -0.971 RESID 13 (R): CA 55.017 55.017 55.122 -0.105 RESID 13 (R): CB 34.507 34.507 32.966 1.541 RESID 13 (R): H 9.169 9.169 8.302 0.867 RESID 14 (L): N 127.743 127.743 125.677 2.066 RESID 14 (L): HA 5.316 5.316 4.955 0.361 RESID 14 (L): C 174.807 174.807 174.566 0.241 RESID 14 (L): CA 53.816 53.816 53.642 0.174 RESID 14 (L): CB 45.806 45.806 45.785 0.021 RESID 14 (L): H 9.394 9.394 9.336 0.058 RESID 15 (N): N 125.577 125.577 126.366 -0.789 RESID 15 (N): HA 5.407 5.407 5.217 0.190 RESID 15 (N): C 175.621 175.621 175.036 0.585 RESID 15 (N): CA 52.044 52.044 52.857 -0.813 RESID 15 (N): CB 40.067 40.067 40.384 -0.317 RESID 15 (N): H 9.520 9.520 9.025 0.495 RESID 16 (V): N 123.478 123.478 124.787 -1.309 RESID 16 (V): HA 4.080 4.080 4.033 0.047 RESID 16 (V): C 177.902 177.902 177.507 0.395 RESID 16 (V): CA 64.414 64.414 65.185 -0.771 RESID 16 (V): CB 32.204 32.204 31.863 0.341 RESID 16 (V): H 8.759 8.759 8.611 0.148 RESID 17 (T): N 117.004 117.004 114.925 2.079 RESID 17 (T): HA 4.340 4.340 4.258 0.082 RESID 17 (T): C 176.177 176.177 175.997 0.180 RESID 17 (T): CA 65.922 65.922 65.040 0.882 RESID 17 (T): CB 68.899 68.899 68.922 -0.023 RESID 17 (T): H 8.045 8.045 7.531 0.514 RESID 18 (R): N 117.565 117.565 118.714 -1.149 RESID 18 (R): HA 4.198 4.198 4.420 -0.222 RESID 18 (R): C 174.802 174.802 175.672 -0.870 RESID 18 (R): CA 55.605 55.605 55.960 -0.355 RESID 18 (R): CB 31.225 31.225 30.907 0.319 RESID 18 (R): H 8.035 8.035 8.279 -0.244 RESID 19 (R): N 117.471 117.471 118.673 -1.202 RESID 19 (R): HA 3.914 3.914 3.527 0.387 RESID 19 (R): C 174.359 174.359 174.060 0.299 RESID 19 (R): CA 56.487 56.487 56.684 -0.197 RESID 19 (R): CB 26.248 26.248 27.095 -0.847 RESID 19 (R): H 7.877 7.877 8.012 -0.135 RESID 20 (L): N 118.701 118.701 118.821 -0.120 RESID 20 (L): HA 4.530 4.530 4.586 -0.056 RESID 20 (L): C 174.619 174.619 174.276 0.343 RESID 20 (L): CA 52.854 52.854 53.449 -0.595 RESID 20 (L): CB 47.247 47.247 46.710 0.537 RESID 20 (L): H 7.565 7.565 8.076 -0.511 RESID 21 (V): N 120.636 120.636 117.960 2.676 RESID 21 (V): HA 5.197 5.197 5.076 0.121 RESID 21 (V): C 174.036 174.036 174.882 -0.846 RESID 21 (V): CA 59.871 59.871 61.149 -1.278 RESID 21 (V): CB 34.448 34.448 34.699 -0.251 RESID 21 (V): H 8.466 8.466 8.213 0.253 RESID 22 (W): N 126.709 126.709 126.462 0.247 RESID 22 (W): HA 5.130 5.130 5.390 -0.260 RESID 22 (W): C 174.877 174.877 174.906 -0.029 RESID 22 (W): CA 57.067 57.067 56.018 1.049 RESID 22 (W): CB 33.137 33.137 33.270 -0.133 RESID 22 (W): H 9.596 9.596 9.017 0.579 RESID 23 (L): N 123.443 123.443 123.583 -0.140 RESID 23 (L): HA 5.034 5.034 4.705 0.329 RESID 23 (L): C 177.552 177.552 176.022 1.530 RESID 23 (L): CA 53.427 53.427 53.723 -0.296 RESID 23 (L): CB 43.922 43.922 43.311 0.611 RESID 23 (L): H 8.834 8.834 9.203 -0.369 RESID 24 (G): N 117.546 117.546 116.456 1.090 RESID 24 (G): C 174.915 174.915 175.072 -0.157 RESID 24 (G): CA 47.220 47.220 45.425 1.794 RESID 24 (G): H 9.401 9.401 8.412 0.989 RESID 25 (E): N 124.565 124.565 112.315 12.250 RESID 25 (E): HA 4.328 4.328 3.807 0.521 RESID 25 (E): C 176.350 176.350 175.487 0.863 RESID 25 (E): CA 56.400 56.400 58.221 -1.821 RESID 25 (E): CB 29.811 29.811 28.609 1.202 RESID 25 (E): H 9.051 9.051 8.550 0.501 RESID 26 (T): N 117.538 117.538 111.081 6.457 RESID 26 (T): HA 4.305 4.305 4.643 -0.338 RESID 26 (T): C 173.226 173.226 173.673 -0.447 RESID 26 (T): CA 62.118 62.118 60.559 1.559 RESID 26 (T): CB 70.399 70.399 70.758 -0.359 RESID 26 (T): H 8.140 8.140 7.299 0.841 RESID 27 (A): N 131.183 131.183 128.019 3.164 RESID 27 (A): HA 4.090 4.090 3.732 0.358 RESID 27 (A): C 177.483 177.483 176.846 0.637 RESID 27 (A): CA 52.434 52.434 52.173 0.261 RESID 27 (A): CB 17.915 17.915 18.698 -0.783 RESID 27 (A): H 8.937 8.937 8.641 0.296 RESID 28 (L): N 124.160 124.160 125.605 -1.445 RESID 28 (L): HA 4.336 4.336 4.322 0.014 RESID 28 (L): C 176.114 176.114 176.044 0.070 RESID 28 (L): CA 53.606 53.606 54.962 -1.356 RESID 28 (L): CB 43.322 43.322 43.577 -0.255 RESID 28 (L): H 8.663 8.663 7.841 0.822 RESID 29 (D): N 124.715 124.715 126.638 -1.923 RESID 29 (D): HA 4.710 4.710 4.848 -0.138 RESID 29 (D): C 174.721 174.721 175.310 -0.589 RESID 29 (D): CA 53.324 53.324 53.733 -0.409 RESID 29 (D): CB 40.336 40.336 40.857 -0.521 RESID 29 (D): H 8.690 8.690 8.466 0.224 RESID 30 (L): N 123.472 123.472 120.981 2.491 RESID 30 (L): HA 4.831 4.831 4.824 0.007 RESID 30 (L): C 177.944 177.944 176.385 1.559 RESID 30 (L): CA 52.937 52.937 53.694 -0.757 RESID 30 (L): CB 43.980 43.980 44.930 -0.950 RESID 30 (L): H 7.969 7.969 8.033 -0.064 RESID 31 (T): N 115.969 115.969 111.521 4.448 RESID 31 (T): HA 4.700 4.700 4.473 0.227 RESID 31 (T): C 173.645 173.645 175.067 -1.422 RESID 31 (T): CA 60.704 60.704 60.013 0.691 RESID 31 (T): CB 67.869 67.869 68.642 -0.773 RESID 31 (T): H 8.864 8.864 8.375 0.489 RESID 32 (P): HA 4.280 4.280 4.281 -0.001 RESID 32 (P): C 178.657 178.657 178.749 -0.092 RESID 32 (P): CA 66.504 66.504 65.536 0.968 RESID 32 (P): CB 31.979 31.979 31.994 -0.015 RESID 33 (K): N 116.417 116.417 117.459 -1.042 RESID 33 (K): HA 3.924 3.924 4.045 -0.121 RESID 33 (K): C 178.084 178.084 178.872 -0.788 RESID 33 (K): CA 59.665 59.665 60.021 -0.356 RESID 33 (K): CB 32.572 32.572 31.973 0.599 RESID 33 (K): H 8.044 8.044 8.346 -0.302 RESID 34 (E): N 118.272 118.272 119.248 -0.976 RESID 34 (E): HA 3.620 3.620 3.990 -0.370 RESID 34 (E): C 178.512 178.512 178.449 0.063 RESID 34 (E): CA 59.544 59.544 58.796 0.748 RESID 34 (E): CB 30.521 30.521 29.139 1.382 RESID 34 (E): H 7.376 7.376 7.828 -0.452 RESID 35 (Y): N 118.351 118.351 119.949 -1.598 RESID 35 (Y): HA 3.697 3.697 4.077 -0.380 RESID 35 (Y): C 177.597 177.597 177.231 0.366 RESID 35 (Y): CA 62.301 62.301 61.524 0.777 RESID 35 (Y): CB 37.934 37.934 38.135 -0.201 RESID 35 (Y): H 8.950 8.950 7.741 1.209 RESID 36 (A): N 123.913 123.913 122.123 1.790 RESID 36 (A): HA 3.743 3.743 4.128 -0.385 RESID 36 (A): C 180.061 180.061 179.264 0.797 RESID 36 (A): CA 55.413 55.413 55.003 0.410 RESID 36 (A): CB 18.062 18.062 18.178 -0.116 RESID 36 (A): H 8.147 8.147 7.756 0.391 RESID 37 (L): N 116.924 116.924 120.318 -3.394 RESID 37 (L): HA 3.910 3.910 4.179 -0.269 RESID 37 (L): C 177.760 177.760 179.321 -1.561 RESID 37 (L): CA 57.336 57.336 58.223 -0.887 RESID 37 (L): CB 43.043 43.043 41.516 1.527 RESID 37 (L): H 7.651 7.651 7.564 0.087 RESID 38 (L): N 118.232 118.232 119.310 -1.078 RESID 38 (L): HA 3.870 3.870 3.789 0.081 RESID 38 (L): C 178.524 178.524 178.373 0.151 RESID 38 (L): CA 57.397 57.397 58.074 -0.677 RESID 38 (L): CB 41.129 41.129 41.453 -0.324 RESID 38 (L): H 8.550 8.550 8.794 -0.244 RESID 39 (S): N 113.045 113.045 114.594 -1.549 RESID 39 (S): HA 3.700 3.700 3.909 -0.209 RESID 39 (S): C 175.854 175.854 176.997 -1.143 RESID 39 (S): CA 62.126 62.126 61.982 0.144 RESID 39 (S): CB 68.227 68.227 62.803 5.424 RESID 39 (S): H 8.540 8.540 8.102 0.438 RESID 40 (R): N 121.521 121.521 120.816 0.705 RESID 40 (R): HA 4.010 4.010 4.187 -0.177 RESID 40 (R): C 178.731 178.731 178.533 0.198 RESID 40 (R): CA 58.311 58.311 58.687 -0.376 RESID 40 (R): CB 28.525 28.525 30.244 -1.719 RESID 40 (R): H 7.112 7.112 7.393 -0.281 RESID 41 (L): N 115.939 115.939 121.055 -5.116 RESID 41 (L): HA 3.992 3.992 4.033 -0.041 RESID 41 (L): C 180.049 180.049 178.080 1.969 RESID 41 (L): CA 57.836 57.836 57.700 0.136 RESID 41 (L): CB 42.016 42.016 41.950 0.066 RESID 41 (L): H 7.960 7.960 7.627 0.333 RESID 42 (M): N 116.335 116.335 117.534 -1.199 RESID 42 (M): HA 3.877 3.877 4.134 -0.257 RESID 42 (M): C 178.748 178.748 178.494 0.254 RESID 42 (M): CA 59.530 59.530 57.154 2.376 RESID 42 (M): CB 33.449 33.449 32.507 0.942 RESID 42 (M): H 8.825 8.825 8.319 0.506 RESID 43 (M): N 119.000 119.000 119.583 -0.583 RESID 43 (M): HA 4.137 4.137 4.159 -0.022 RESID 43 (M): C 176.813 176.813 176.898 -0.085 RESID 43 (M): CA 58.405 58.405 58.138 0.267 RESID 43 (M): CB 32.382 32.382 32.745 -0.363 RESID 43 (M): H 8.250 8.250 7.399 0.851 RESID 44 (K): N 117.715 117.715 117.008 0.707 RESID 44 (K): HA 4.631 4.631 4.567 0.064 RESID 44 (K): C 175.226 175.226 175.072 0.154 RESID 44 (K): CA 52.826 52.826 54.741 -1.915 RESID 44 (K): CB 31.471 31.471 32.388 -0.917 RESID 44 (K): H 7.088 7.088 7.383 -0.295 RESID 45 (A): N 122.613 122.613 122.167 0.446 RESID 45 (A): HA 4.319 4.319 4.326 -0.007 RESID 45 (A): C 178.994 178.994 178.498 0.496 RESID 45 (A): CA 54.674 54.674 53.727 0.947 RESID 45 (A): CB 19.397 19.397 19.015 0.382 RESID 45 (A): H 6.952 6.952 8.016 -1.064 RESID 46 (G): N 109.561 109.561 111.326 -1.765 RESID 46 (G): C 173.547 173.547 174.302 -0.755 RESID 46 (G): CA 45.466 45.466 44.926 0.540 RESID 46 (G): H 8.944 8.944 8.935 0.009 RESID 47 (S): N 116.886 116.886 117.181 -0.295 RESID 47 (S): HA 5.130 5.130 4.948 0.182 RESID 47 (S): C 170.481 170.481 172.113 -1.632 RESID 47 (S): CA 55.988 55.988 55.438 0.550 RESID 47 (S): CB 65.098 65.098 65.168 -0.070 RESID 47 (S): H 8.759 8.759 7.629 1.130 RESID 48 (P): HA 4.418 4.418 4.972 -0.554 RESID 48 (P): C 175.854 175.854 176.365 -0.511 RESID 48 (P): CA 62.446 62.446 62.557 -0.111 RESID 48 (P): CB 32.909 32.909 32.096 0.812 RESID 49 (V): N 124.173 124.173 125.254 -1.081 RESID 49 (V): HA 4.411 4.411 4.352 0.059 RESID 49 (V): C 175.186 175.186 175.490 -0.304 RESID 49 (V): CA 61.459 61.459 60.630 0.829 RESID 49 (V): CB 33.496 33.496 34.303 -0.807 RESID 49 (V): H 9.235 9.235 8.705 0.530 RESID 50 (H): N 128.035 128.035 126.016 2.019 RESID 50 (H): HA 3.570 3.570 4.682 -1.112 RESID 50 (H): C 177.130 177.130 176.429 0.701 RESID 50 (H): CA 58.453 58.453 55.994 2.459 RESID 50 (H): CB 31.542 31.542 30.209 1.333 RESID 50 (H): H 8.791 8.791 8.787 0.004 RESID 51 (R): N 125.631 125.631 126.021 -0.390 RESID 51 (R): HA 3.880 3.880 3.960 -0.080 RESID 51 (R): C 176.786 176.786 177.826 -1.040 RESID 51 (R): CA 60.079 60.079 59.196 0.883 RESID 51 (R): CB 30.150 30.150 29.947 0.203 RESID 51 (R): H 8.544 8.544 8.619 -0.075 RESID 52 (E): N 120.964 120.964 120.889 0.075 RESID 52 (E): HA 4.080 4.080 4.250 -0.170 RESID 52 (E): C 179.334 179.334 178.722 0.612 RESID 52 (E): CA 59.769 59.769 59.278 0.491 RESID 52 (E): CB 29.228 29.228 29.396 -0.168 RESID 52 (E): H 10.831 10.831 8.514 2.317 RESID 53 (I): N 119.337 119.337 118.983 0.354 RESID 53 (I): HA 3.871 3.871 3.727 0.144 RESID 53 (I): C 178.080 178.080 178.010 0.070 RESID 53 (I): CA 63.110 63.110 64.149 -1.039 RESID 53 (I): CB 37.496 37.496 37.669 -0.173 RESID 53 (I): H 7.239 7.239 7.518 -0.279 RESID 54 (L): N 118.502 118.502 119.858 -1.356 RESID 54 (L): HA 4.160 4.160 4.148 0.012 RESID 54 (L): C 178.676 178.676 179.701 -1.025 RESID 54 (L): CA 57.074 57.074 57.470 -0.396 RESID 54 (L): CB 41.323 41.323 41.483 -0.160 RESID 54 (L): H 7.198 7.198 7.232 -0.034 RESID 55 (Y): N 117.114 117.114 119.067 -1.953 RESID 55 (Y): HA 4.135 4.135 3.799 0.336 RESID 55 (Y): C 177.987 177.987 177.710 0.277 RESID 55 (Y): CA 61.137 61.137 62.078 -0.941 RESID 55 (Y): CB 38.107 38.107 37.348 0.759 RESID 55 (Y): H 8.872 8.872 7.769 1.103 RESID 56 (N): N 116.720 116.720 116.124 0.596 RESID 56 (N): HA 4.485 4.485 4.596 -0.111 RESID 56 (N): C 177.439 177.439 176.049 1.390 RESID 56 (N): CA 56.013 56.013 55.552 0.461 RESID 56 (N): CB 38.290 38.290 38.159 0.131 RESID 56 (N): H 7.796 7.796 7.555 0.241 RESID 57 (D): N 118.532 118.532 120.243 -1.711 RESID 57 (D): HA 4.540 4.540 4.363 0.177 RESID 57 (D): C 177.886 177.886 177.331 0.555 RESID 57 (D): CA 57.086 57.086 56.617 0.469 RESID 57 (D): CB 40.880 40.880 40.626 0.254 RESID 57 (D): H 7.842 7.842 8.340 -0.498 RESID 58 (I): N 109.975 109.975 116.274 -6.299 RESID 58 (I): HA 4.300 4.300 4.256 0.044 RESID 58 (I): C 175.916 175.916 176.078 -0.162 RESID 58 (I): CA 61.340 61.340 61.761 -0.421 RESID 58 (I): CB 38.830 38.830 39.371 -0.541 RESID 58 (I): H 7.277 7.277 7.594 -0.317 RESID 59 (Y): N 122.761 122.761 112.700 10.061 RESID 59 (Y): HA 4.296 4.296 4.711 -0.415 RESID 59 (Y): C 176.037 176.037 173.327 2.710 RESID 59 (Y): CA 59.170 59.170 57.275 1.895 RESID 59 (Y): CB 38.277 38.277 39.028 -0.751 RESID 59 (Y): H 7.788 7.788 7.516 0.272 RESID 60 (S): N 117.350 117.350 114.040 3.310 RESID 60 (S): HA 4.292 4.292 4.561 -0.269 RESID 60 (S): C 174.206 174.206 173.943 0.263 RESID 60 (S): CA 57.976 57.976 58.820 -0.844 RESID 60 (S): CB 63.884 63.884 64.142 -0.259 RESID 60 (S): H 7.721 7.721 8.509 -0.788 RESID 61 (W): N 122.170 122.170 119.476 2.694 RESID 61 (W): HA 4.477 4.477 4.920 -0.443 RESID 61 (W): C 175.798 175.798 175.684 0.114 RESID 61 (W): CA 57.863 57.863 57.439 0.424 RESID 61 (W): CB 28.826 28.826 29.018 -0.192 RESID 61 (W): H 7.990 7.990 8.090 -0.100 RESID 62 (D): N 119.118 119.118 121.286 -2.168 RESID 62 (D): HA 4.440 4.440 4.003 0.437 RESID 62 (D): C 175.559 175.559 176.174 -0.615 RESID 62 (D): CA 53.811 53.811 55.533 -1.722 RESID 62 (D): CB 40.716 40.716 40.207 0.509 RESID 62 (D): H 7.900 7.900 7.696 0.204 RESID 63 (N): N 117.586 117.586 116.194 1.392 RESID 63 (N): HA 4.546 4.546 4.717 -0.171 RESID 63 (N): C 174.737 174.737 174.586 0.151 RESID 63 (N): CA 53.158 53.158 52.874 0.284 RESID 63 (N): CB 38.743 38.743 39.577 -0.834 RESID 63 (N): H 8.080 8.080 7.892 0.188 RESID 64 (E): N 121.831 121.831 122.594 -0.763 RESID 64 (E): HA 4.580 4.580 4.254 0.326 RESID 64 (E): C 174.706 174.706 176.089 -1.383 RESID 64 (E): CA 54.760 54.760 58.792 -4.032 RESID 64 (E): CB 29.829 29.829 28.798 1.031 RESID 64 (E): H 8.224 8.224 9.003 -0.779 RESID 65 (P): HA 4.394 4.394 4.569 -0.175 RESID 65 (P): C 177.312 177.312 175.521 1.791 RESID 65 (P): CA 63.824 63.824 62.143 1.681 RESID 65 (P): CB 31.871 31.871 30.154 1.717 RESID 66 (A): N 122.755 122.755 121.817 0.938 RESID 66 (A): HA 4.350 4.350 4.220 0.130 RESID 66 (A): C 178.352 178.352 177.021 1.331 RESID 66 (A): CA 52.848 52.848 52.475 0.373 RESID 66 (A): CB 19.086 19.086 18.800 0.286 RESID 66 (A): H 8.465 8.465 7.617 0.848 RESID 67 (T): N 111.079 111.079 112.580 -1.501 RESID 67 (T): HA 4.287 4.287 3.872 0.415 RESID 67 (T): C 175.040 175.040 174.423 0.617 RESID 67 (T): CA 62.505 62.505 63.206 -0.702 RESID 67 (T): CB 69.187 69.187 67.860 1.327 RESID 67 (T): H 8.002 8.002 7.721 0.281 RESID 68 (N): N 120.768 120.768 124.211 -3.443 RESID 68 (N): HA 4.979 4.979 4.559 0.420 RESID 68 (N): C 175.250 175.250 174.693 0.557 RESID 68 (N): CA 53.036 53.036 54.271 -1.235 RESID 68 (N): CB 38.678 38.678 38.221 0.457 RESID 68 (N): H 8.280 8.280 8.512 -0.232 RESID 69 (T): N 112.288 112.288 119.886 -7.598 RESID 69 (T): HA 4.480 4.480 4.402 0.078 RESID 69 (T): C 175.830 175.830 175.223 0.607 RESID 69 (T): CA 62.328 62.328 63.309 -0.982 RESID 69 (T): CB 69.927 69.927 69.615 0.312 RESID 69 (T): H 7.691 7.691 8.180 -0.489 RESID 70 (L): N 123.384 123.384 123.237 0.147 RESID 70 (L): HA 4.080 4.080 3.744 0.336 RESID 70 (L): C 177.457 177.457 178.194 -0.737 RESID 70 (L): CA 58.608 58.608 58.977 -0.369 RESID 70 (L): CB 41.494 41.494 41.560 -0.067 RESID 70 (L): H 8.843 8.843 8.361 0.482 RESID 71 (E): N 116.878 116.878 118.797 -1.919 RESID 71 (E): HA 3.705 3.705 4.141 -0.436 RESID 71 (E): C 179.305 179.305 178.873 0.432 RESID 71 (E): CA 61.171 61.171 59.450 1.722 RESID 71 (E): CB 28.828 28.828 29.560 -0.732 RESID 71 (E): H 8.652 8.652 8.522 0.130 RESID 72 (V): N 121.419 121.419 118.959 2.460 RESID 72 (V): HA 3.685 3.685 3.820 -0.135 RESID 72 (V): C 177.680 177.680 178.500 -0.820 RESID 72 (V): CA 66.111 66.111 65.755 0.356 RESID 72 (V): CB 31.467 31.467 31.240 0.227 RESID 72 (V): H 7.559 7.559 7.366 0.193 RESID 73 (H): N 118.272 118.272 119.651 -1.379 RESID 73 (H): HA 4.460 4.460 4.308 0.152 RESID 73 (H): C 178.616 178.616 178.266 0.350 RESID 73 (H): CA 60.206 60.206 59.680 0.526 RESID 73 (H): CB 31.269 31.269 28.999 2.270 RESID 73 (H): H 7.420 7.420 8.433 -1.013 RESID 74 (I): N 118.940 118.940 119.743 -0.803 RESID 74 (I): HA 3.570 3.570 3.785 -0.215 RESID 74 (I): C 177.819 177.819 177.935 -0.116 RESID 74 (I): CA 61.943 61.943 63.345 -1.402 RESID 74 (I): CB 34.275 34.275 36.627 -2.352 RESID 74 (I): H 8.515 8.515 7.860 0.655 RESID 75 (H): N 120.484 120.484 120.375 0.109 RESID 75 (H): HA 4.270 4.270 4.194 0.076 RESID 75 (H): C 177.445 177.445 177.850 -0.405 RESID 75 (H): CA 60.116 60.116 60.653 -0.537 RESID 75 (H): CB 28.812 28.812 30.092 -1.280 RESID 75 (H): H 8.189 8.189 8.098 0.091 RESID 76 (N): N 119.098 119.098 117.789 1.309 RESID 76 (N): HA 4.389 4.389 4.522 -0.133 RESID 76 (N): C 178.615 178.615 177.924 0.691 RESID 76 (N): CA 55.505 55.505 56.478 -0.973 RESID 76 (N): CB 37.309 37.309 38.953 -1.644 RESID 76 (N): H 8.456 8.456 8.552 -0.096 RESID 77 (L): N 120.517 120.517 120.773 -0.256 RESID 77 (L): HA 3.951 3.951 4.041 -0.090 RESID 77 (L): C 178.945 178.945 178.257 0.688 RESID 77 (L): CA 57.996 57.996 57.721 0.275 RESID 77 (L): CB 43.106 43.106 41.850 1.256 RESID 77 (L): H 8.579 8.579 8.453 0.126 RESID 78 (R): N 119.521 119.521 120.189 -0.668 RESID 78 (R): HA 3.660 3.660 3.752 -0.092 RESID 78 (R): C 178.766 178.766 178.046 0.720 RESID 78 (R): CA 59.435 59.435 59.992 -0.557 RESID 78 (R): CB 30.834 30.834 29.873 0.961 RESID 78 (R): H 8.687 8.687 8.702 -0.015 RESID 79 (E): N 116.882 116.882 117.880 -0.998 RESID 79 (E): HA 3.929 3.929 4.035 -0.106 RESID 79 (E): C 178.226 178.226 178.464 -0.238 RESID 79 (E): CA 58.666 58.666 58.808 -0.142 RESID 79 (E): CB 29.551 29.551 29.257 0.294 RESID 79 (E): H 7.717 7.717 7.735 -0.018 RESID 80 (K): N 116.574 116.574 117.157 -0.583 RESID 80 (K): HA 4.252 4.252 4.115 0.137 RESID 80 (K): C 178.413 178.413 178.190 0.223 RESID 80 (K): CA 59.061 59.061 58.854 0.207 RESID 80 (K): CB 34.438 34.438 33.218 1.220 RESID 80 (K): H 7.419 7.419 7.795 -0.376 RESID 81 (I): N 108.393 108.393 111.455 -3.062 RESID 81 (I): HA 4.684 4.684 4.131 0.553 RESID 81 (I): C 174.986 174.986 176.424 -1.438 RESID 81 (I): CA 61.146 61.146 61.605 -0.459 RESID 81 (I): CB 39.212 39.212 38.990 0.222 RESID 81 (I): H 8.162 8.162 7.638 0.524 RESID 82 (G): N 113.636 113.636 109.407 4.229 RESID 82 (G): C 175.419 175.419 174.953 0.466 RESID 82 (G): CA 44.856 44.856 44.727 0.128 RESID 82 (G): H 7.852 7.852 8.168 -0.316 RESID 83 (K): N 125.732 125.732 122.719 3.013 RESID 83 (K): HA 3.730 3.730 3.881 -0.151 RESID 83 (K): C 178.177 178.177 178.122 0.055 RESID 83 (K): CA 59.922 59.922 58.641 1.281 RESID 83 (K): CB 32.366 32.366 32.108 0.258 RESID 83 (K): H 8.511 8.511 8.509 0.002 RESID 84 (S): N 110.852 110.852 117.135 -6.283 RESID 84 (S): HA 4.346 4.346 4.190 0.156 RESID 84 (S): C 175.008 175.008 175.924 -0.916 RESID 84 (S): CA 58.935 58.935 60.784 -1.849 RESID 84 (S): CB 63.140 63.140 62.866 0.274 RESID 84 (S): H 8.438 8.438 8.029 0.409 RESID 85 (R): N 118.561 118.561 118.874 -0.313 RESID 85 (R): HA 4.230 4.230 4.147 0.083 RESID 85 (R): C 176.208 176.208 175.665 0.543 RESID 85 (R): CA 57.156 57.156 57.788 -0.632 RESID 85 (R): CB 30.388 30.388 30.720 -0.332 RESID 85 (R): H 7.656 7.656 7.766 -0.110 RESID 86 (I): N 113.200 113.200 117.242 -4.042 RESID 86 (I): HA 4.895 4.895 4.304 0.591 RESID 86 (I): C 175.573 175.573 174.772 0.801 RESID 86 (I): CA 59.461 59.461 59.945 -0.484 RESID 86 (I): CB 39.188 39.188 40.342 -1.154 RESID 86 (I): H 6.880 6.880 7.360 -0.480 RESID 87 (R): N 128.727 128.727 126.874 1.853 RESID 87 (R): HA 4.797 4.797 4.682 0.115 RESID 87 (R): C 176.501 176.501 176.105 0.396 RESID 87 (R): CA 53.664 53.664 55.180 -1.516 RESID 87 (R): CB 32.011 32.011 31.866 0.145 RESID 87 (R): H 9.786 9.786 8.774 1.012 RESID 88 (T): N 122.821 122.821 115.290 7.531 RESID 88 (T): HA 4.138 4.138 3.957 0.181 RESID 88 (T): C 173.802 173.802 174.639 -0.837 RESID 88 (T): CA 63.514 63.514 61.788 1.726 RESID 88 (T): CB 68.908 68.908 69.279 -0.371 RESID 88 (T): H 9.421 9.421 8.532 0.889 RESID 89 (V): N 130.400 130.400 129.027 1.373 RESID 89 (V): HA 4.180 4.180 4.206 -0.026 RESID 89 (V): CA 61.378 61.378 61.233 0.145 RESID 89 (V): CB 30.886 30.886 31.219 -0.333 RESID 89 (V): H 8.400 8.400 7.767 0.633 RESID 91 (G): C 173.530 173.530 173.166 0.364 RESID 91 (G): CA 45.525 45.525 44.938 0.587 RESID 92 (F): N 119.601 119.601 121.019 -1.418 RESID 92 (F): HA 4.441 4.441 4.546 -0.105 RESID 92 (F): C 174.744 174.744 173.242 1.502 RESID 92 (F): CA 60.054 60.054 57.961 2.093 RESID 92 (F): CB 43.433 43.433 41.771 1.662 RESID 92 (F): H 8.332 8.332 7.807 0.525 RESID 93 (G): N 105.445 105.445 105.306 0.139 RESID 93 (G): C 171.776 171.776 171.908 -0.132 RESID 93 (G): CA 46.715 46.715 45.724 0.991 RESID 93 (G): H 8.377 8.377 7.265 1.112 RESID 94 (Y): N 122.471 122.471 117.229 5.242 RESID 94 (Y): HA 5.430 5.430 4.963 0.467 RESID 94 (Y): C 172.889 172.889 173.802 -0.913 RESID 94 (Y): CA 57.369 57.369 57.550 -0.181 RESID 94 (Y): CB 44.052 44.052 44.047 0.005 RESID 94 (Y): H 8.475 8.475 8.378 0.097 RESID 95 (M): N 118.643 118.643 117.891 0.752 RESID 95 (M): HA 4.890 4.890 4.837 0.053 RESID 95 (M): C 173.438 173.438 173.522 -0.084 RESID 95 (M): CA 54.125 54.125 54.762 -0.637 RESID 95 (M): CB 39.364 39.364 37.351 2.013 RESID 95 (M): H 8.936 8.936 8.804 0.132 RESID 96 (L): N 130.194 130.194 124.752 5.442 RESID 96 (L): HA 5.080 5.080 4.615 0.465 RESID 96 (L): C 174.912 174.912 176.379 -1.467 RESID 96 (L): CA 53.482 53.482 53.657 -0.175 RESID 96 (L): CB 43.756 43.756 43.246 0.510 RESID 96 (L): H 9.848 9.848 8.849 0.999 RESID 97 (A): N 131.168 131.168 127.073 4.095 RESID 97 (A): HA 4.336 4.336 4.130 0.206 RESID 97 (A): C 176.560 176.560 177.954 -1.394 RESID 97 (A): CA 51.895 51.895 52.798 -0.903 RESID 97 (A): CB 20.011 20.011 19.164 0.847 RESID 97 (A): H 8.681 8.681 8.452 0.229 RESID 98 (N): N 118.268 118.268 123.913 -5.645 RESID 98 (N): HA 4.680 4.680 4.500 0.180 RESID 98 (N): C 174.939 174.939 175.125 -0.186 RESID 98 (N): CA 52.429 52.429 53.227 -0.798 RESID 98 (N): CB 38.912 38.912 37.779 1.133 RESID 98 (N): H 8.654 8.654 8.669 -0.015 RESID 99 (N): N 117.488 117.488 117.481 0.007 RESID 99 (N): HA 4.800 4.800 4.491 0.309 RESID 99 (N): C 174.744 174.744 174.904 -0.160 RESID 99 (N): CA 53.048 53.048 54.219 -1.171 RESID 99 (N): CB 39.039 39.039 37.639 1.400 RESID 99 (N): H 8.131 8.131 8.912 -0.781 RESID 100 (I): N 118.881 118.881 116.187 2.694 RESID 100 (I): HA 4.240 4.240 4.030 0.210 RESID 100 (I): C 175.769 175.769 176.271 -0.502 RESID 100 (I): CA 61.004 61.004 62.518 -1.514 RESID 100 (I): CB 38.679 38.679 37.059 1.620 RESID 100 (I): H 8.139 8.139 8.182 -0.043 RESID 101 (D): N 123.516 123.516 119.086 4.430 RESID 101 (D): HA 4.720 4.720 4.469 0.251 RESID 101 (D): C 176.210 176.210 177.349 -1.139 RESID 101 (D): CA 54.513 54.513 55.990 -1.477 RESID 101 (D): CB 41.221 41.221 40.069 1.152 RESID 101 (D): H 8.426 8.426 8.410 0.016 RESID 102 (T): N 113.358 113.358 114.675 -1.317 RESID 102 (T): HA 4.360 4.360 4.024 0.336 RESID 102 (T): C 173.733 173.733 175.083 -1.350 RESID 102 (T): CA 61.477 61.477 64.530 -3.053 RESID 102 (T): CB 69.788 69.788 69.272 0.516 RESID 102 (T): H 8.045 8.045 7.469 0.576 N HA C CA CB H RESID 3 (G): 4.700 ----- -0.098 -0.073 ----- 0.321 RESID 4 (D): -0.480 -0.075 1.043 0.409 1.151 0.178 RESID 5 (N): -3.803 -0.007 1.223 -0.253 -1.196 0.258 RESID 6 (E): -1.066 0.328 1.165 -0.666 0.418 -0.159 RESID 7 (I): 7.239 -0.224 0.419 0.217 -0.690 0.293 RESID 8 (S): 3.597 0.007 0.627 -0.542 -1.018 0.494 RESID 9 (V): 3.344 -0.093 0.266 -0.728 0.943 -0.040 RESID 10 (G): 0.085 ----- 0.091 0.494 ----- 0.538 RESID 11 (N): 2.809 -0.101 0.153 0.226 -2.128 0.227 RESID 12 (L): -0.098 0.511 -0.270 -0.818 2.236 0.629 RESID 13 (R): 0.990 0.531 -0.971 -0.105 1.541 0.867 RESID 14 (L): 2.066 0.361 0.241 0.174 0.021 0.058 RESID 15 (N): -0.789 0.190 0.585 -0.813 -0.317 0.495 RESID 16 (V): -1.309 0.047 0.395 -0.771 0.341 0.148 RESID 17 (T): 2.079 0.082 0.180 0.882 -0.023 0.514 RESID 18 (R): -1.149 -0.222 -0.870 -0.355 0.319 -0.244 RESID 19 (R): -1.202 0.387 0.299 -0.197 -0.847 -0.135 RESID 20 (L): -0.120 -0.056 0.343 -0.595 0.537 -0.511 RESID 21 (V): 2.676 0.121 -0.846 -1.278 -0.251 0.253 RESID 22 (W): 0.247 -0.260 -0.029 1.049 -0.133 0.579 RESID 23 (L): -0.140 0.329 1.530 -0.296 0.611 -0.369 RESID 24 (G): 1.090 ----- -0.157 1.794 ----- 0.989 RESID 25 (E): 12.250 0.521 0.863 -1.821 1.202 0.501 RESID 26 (T): 6.457 -0.338 -0.447 1.559 -0.359 0.841 RESID 27 (A): 3.164 0.358 0.637 0.261 -0.783 0.296 RESID 28 (L): -1.445 0.014 0.070 -1.356 -0.255 0.822 RESID 29 (D): -1.923 -0.138 -0.589 -0.409 -0.521 0.224 RESID 30 (L): 2.491 0.007 1.559 -0.757 -0.950 -0.064 RESID 31 (T): 4.448 0.227 -1.422 0.691 -0.773 0.489 RESID 32 (P): ----- -0.001 -0.092 0.968 -0.015 ----- RESID 33 (K): -1.042 -0.121 -0.788 -0.356 0.599 -0.302 RESID 34 (E): -0.976 -0.370 0.063 0.748 1.382 -0.452 RESID 35 (Y): -1.598 -0.380 0.366 0.777 -0.201 1.209 RESID 36 (A): 1.790 -0.385 0.797 0.410 -0.116 0.391 RESID 37 (L): -3.394 -0.269 -1.561 -0.887 1.527 0.087 RESID 38 (L): -1.078 0.081 0.151 -0.677 -0.324 -0.244 RESID 39 (S): -1.549 -0.209 -1.143 0.144 5.424 0.438 RESID 40 (R): 0.705 -0.177 0.198 -0.376 -1.719 -0.281 RESID 41 (L): -5.116 -0.041 1.969 0.136 0.066 0.333 RESID 42 (M): -1.199 -0.257 0.254 2.376 0.942 0.506 RESID 43 (M): -0.583 -0.022 -0.085 0.267 -0.363 0.851 RESID 44 (K): 0.707 0.064 0.154 -1.915 -0.917 -0.295 RESID 45 (A): 0.446 -0.007 0.496 0.947 0.382 -1.064 RESID 46 (G): -1.765 ----- -0.755 0.540 ----- 0.009 RESID 47 (S): -0.295 0.182 -1.632 0.550 -0.070 1.130 RESID 48 (P): ----- -0.554 -0.511 -0.111 0.812 ----- RESID 49 (V): -1.081 0.059 -0.304 0.829 -0.807 0.530 RESID 50 (H): 2.019 -1.112 0.701 2.459 1.333 0.004 RESID 51 (R): -0.390 -0.080 -1.040 0.883 0.203 -0.075 RESID 52 (E): 0.075 -0.170 0.612 0.491 -0.168 2.317 RESID 53 (I): 0.354 0.144 0.070 -1.039 -0.173 -0.279 RESID 54 (L): -1.356 0.012 -1.025 -0.396 -0.160 -0.034 RESID 55 (Y): -1.953 0.336 0.277 -0.941 0.759 1.103 RESID 56 (N): 0.596 -0.111 1.390 0.461 0.131 0.241 RESID 57 (D): -1.711 0.177 0.555 0.469 0.254 -0.498 RESID 58 (I): -6.299 0.044 -0.162 -0.421 -0.541 -0.317 RESID 59 (Y): 10.061 -0.415 2.710 1.895 -0.751 0.272 RESID 60 (S): 3.310 -0.269 0.263 -0.844 -0.259 -0.788 RESID 61 (W): 2.694 -0.443 0.114 0.424 -0.192 -0.100 RESID 62 (D): -2.168 0.437 -0.615 -1.722 0.509 0.204 RESID 63 (N): 1.392 -0.171 0.151 0.284 -0.834 0.188 RESID 64 (E): -0.763 0.326 -1.383 -4.032 1.031 -0.779 RESID 65 (P): ----- -0.175 1.791 1.681 1.717 ----- RESID 66 (A): 0.938 0.130 1.331 0.373 0.286 0.848 RESID 67 (T): -1.501 0.415 0.617 -0.702 1.327 0.281 RESID 68 (N): -3.443 0.420 0.557 -1.235 0.457 -0.232 RESID 69 (T): -7.598 0.078 0.607 -0.982 0.312 -0.489 RESID 70 (L): 0.147 0.336 -0.737 -0.369 -0.067 0.482 RESID 71 (E): -1.919 -0.436 0.432 1.722 -0.732 0.130 RESID 72 (V): 2.460 -0.135 -0.820 0.356 0.227 0.193 RESID 73 (H): -1.379 0.152 0.350 0.526 2.270 -1.013 RESID 74 (I): -0.803 -0.215 -0.116 -1.402 -2.352 0.655 RESID 75 (H): 0.109 0.076 -0.405 -0.537 -1.280 0.091 RESID 76 (N): 1.309 -0.133 0.691 -0.973 -1.644 -0.096 RESID 77 (L): -0.256 -0.090 0.688 0.275 1.256 0.126 RESID 78 (R): -0.668 -0.092 0.720 -0.557 0.961 -0.015 RESID 79 (E): -0.998 -0.106 -0.238 -0.142 0.294 -0.018 RESID 80 (K): -0.583 0.137 0.223 0.207 1.220 -0.376 RESID 81 (I): -3.062 0.553 -1.438 -0.459 0.222 0.524 RESID 82 (G): 4.229 ----- 0.466 0.128 ----- -0.316 RESID 83 (K): 3.013 -0.151 0.055 1.281 0.258 0.002 RESID 84 (S): -6.283 0.156 -0.916 -1.849 0.274 0.409 RESID 85 (R): -0.313 0.083 0.543 -0.632 -0.332 -0.110 RESID 86 (I): -4.042 0.591 0.801 -0.484 -1.154 -0.480 RESID 87 (R): 1.853 0.115 0.396 -1.516 0.145 1.012 RESID 88 (T): 7.531 0.181 -0.837 1.726 -0.371 0.889 RESID 89 (V): 1.373 -0.026 ----- 0.145 -0.333 0.633 RESID 91 (G): ----- ----- 0.364 0.587 ----- ----- RESID 92 (F): -1.418 -0.105 1.502 2.093 1.662 0.525 RESID 93 (G): 0.139 ----- -0.132 0.991 ----- 1.112 RESID 94 (Y): 5.242 0.467 -0.913 -0.181 0.005 0.097 RESID 95 (M): 0.752 0.053 -0.084 -0.637 2.013 0.132 RESID 96 (L): 5.442 0.465 -1.467 -0.175 0.510 0.999 RESID 97 (A): 4.095 0.206 -1.394 -0.903 0.847 0.229 RESID 98 (N): -5.645 0.180 -0.186 -0.798 1.133 -0.015 RESID 99 (N): 0.007 0.309 -0.160 -1.171 1.400 -0.781 RESID 100 (I): 2.694 0.210 -0.502 -1.514 1.620 -0.043 RESID 101 (D): 4.430 0.251 -1.139 -1.477 1.152 0.016 RESID 102 (T): -1.317 0.336 -1.350 -3.053 0.516 0.576 DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 96 Average Difference: -0.465 +/- 3.230 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 107 Average Difference: -0.059 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.838 ppm Count: 99 Average Difference: -0.055 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 100 Average Difference: 0.115 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 93 Average Difference: -0.234 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 96 Average Difference: -0.197 +/- 0.532 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 121.968 0.022 RESID 2 (Q): HA 4.337 4.337 4.302 0.035 RESID 2 (Q): C 176.320 176.320 175.781 0.539 RESID 2 (Q): CA 56.295 56.295 56.405 -0.110 RESID 2 (Q): CB 29.270 29.270 26.556 2.714 RESID 2 (Q): H 8.705 8.705 8.433 0.272 RESID 3 (G): N 110.481 110.481 109.516 0.965 RESID 3 (G): C 174.116 174.116 173.189 0.927 RESID 3 (G): CA 45.115 45.115 45.548 -0.433 RESID 3 (G): H 8.540 8.540 8.543 -0.003 RESID 4 (D): N 120.750 120.750 119.129 1.621 RESID 4 (D): HA 4.641 4.641 4.600 0.041 RESID 4 (D): C 175.974 175.974 173.580 2.394 RESID 4 (D): CA 54.456 54.456 53.798 0.658 RESID 4 (D): CB 41.190 41.190 42.698 -1.508 RESID 4 (D): H 8.251 8.251 7.954 0.297 RESID 5 (N): N 118.421 118.421 120.090 -1.669 RESID 5 (N): HA 4.761 4.761 4.814 -0.053 RESID 5 (N): C 174.017 174.017 173.063 0.954 RESID 5 (N): CA 53.354 53.354 53.268 0.086 RESID 5 (N): CB 38.936 38.936 40.626 -1.690 RESID 5 (N): H 8.513 8.513 8.564 -0.051 RESID 6 (E): N 120.905 120.905 121.534 -0.629 RESID 6 (E): HA 5.472 5.472 5.134 0.338 RESID 6 (E): C 175.808 175.808 174.588 1.220 RESID 6 (E): CA 55.095 55.095 55.445 -0.350 RESID 6 (E): CB 33.013 33.013 33.215 -0.202 RESID 6 (E): H 8.116 8.116 8.392 -0.276 RESID 7 (I): N 122.567 122.567 115.011 7.556 RESID 7 (I): HA 4.534 4.534 4.732 -0.198 RESID 7 (I): C 174.653 174.653 174.122 0.531 RESID 7 (I): CA 60.113 60.113 59.811 0.302 RESID 7 (I): CB 41.342 41.342 41.456 -0.114 RESID 7 (I): H 8.966 8.966 8.428 0.538 RESID 8 (S): N 120.446 120.446 117.550 2.896 RESID 8 (S): HA 5.536 5.536 5.535 0.001 RESID 8 (S): C 174.082 174.082 173.729 0.353 RESID 8 (S): CA 57.050 57.050 57.566 -0.516 RESID 8 (S): CB 65.470 65.470 65.600 -0.130 RESID 8 (S): H 8.773 8.773 8.360 0.413 RESID 9 (V): N 124.896 124.896 124.412 0.484 RESID 9 (V): HA 4.190 4.190 4.302 -0.112 RESID 9 (V): C 176.141 176.141 175.901 0.240 RESID 9 (V): CA 61.298 61.298 61.886 -0.588 RESID 9 (V): CB 33.763 33.763 32.449 1.314 RESID 9 (V): H 8.874 8.874 8.822 0.052 RESID 10 (G): N 117.992 117.992 117.134 0.858 RESID 10 (G): C 174.785 174.785 174.489 0.296 RESID 10 (G): CA 47.330 47.330 46.637 0.693 RESID 10 (G): H 9.114 9.114 8.646 0.468 RESID 11 (N): N 124.908 124.908 122.723 2.185 RESID 11 (N): HA 4.688 4.688 4.943 -0.255 RESID 11 (N): C 174.765 174.765 174.497 0.268 RESID 11 (N): CA 52.878 52.878 52.913 -0.035 RESID 11 (N): CB 37.277 37.277 39.700 -2.423 RESID 11 (N): H 8.609 8.609 8.453 0.156 RESID 12 (L): N 123.550 123.550 121.651 1.899 RESID 12 (L): HA 5.415 5.415 5.138 0.277 RESID 12 (L): C 175.653 175.653 176.025 -0.372 RESID 12 (L): CA 53.937 53.937 53.909 0.028 RESID 12 (L): CB 44.438 44.438 42.253 2.185 RESID 12 (L): H 8.256 8.256 7.397 0.859 RESID 13 (R): N 124.719 124.719 122.723 1.996 RESID 13 (R): HA 5.227 5.227 5.094 0.133 RESID 13 (R): C 173.394 173.394 174.710 -1.316 RESID 13 (R): CA 55.017 55.017 54.882 0.135 RESID 13 (R): CB 34.507 34.507 32.927 1.580 RESID 13 (R): H 9.169 9.169 8.321 0.848 RESID 14 (L): N 127.743 127.743 125.152 2.591 RESID 14 (L): HA 5.316 5.316 5.087 0.229 RESID 14 (L): C 174.807 174.807 174.799 0.008 RESID 14 (L): CA 53.816 53.816 53.515 0.301 RESID 14 (L): CB 45.806 45.806 46.032 -0.227 RESID 14 (L): H 9.394 9.394 9.106 0.288 RESID 15 (N): N 125.577 125.577 125.084 0.493 RESID 15 (N): HA 5.407 5.407 5.248 0.159 RESID 15 (N): C 175.621 175.621 175.657 -0.036 RESID 15 (N): CA 52.044 52.044 53.056 -1.012 RESID 15 (N): CB 40.067 40.067 40.781 -0.714 RESID 15 (N): H 9.520 9.520 8.768 0.752 RESID 16 (V): N 123.478 123.478 126.240 -2.762 RESID 16 (V): HA 4.080 4.080 4.048 0.032 RESID 16 (V): C 177.902 177.902 177.554 0.348 RESID 16 (V): CA 64.414 64.414 65.473 -1.059 RESID 16 (V): CB 32.204 32.204 32.134 0.070 RESID 16 (V): H 8.759 8.759 8.803 -0.044 RESID 17 (T): N 117.004 117.004 116.128 0.876 RESID 17 (T): HA 4.340 4.340 4.077 0.263 RESID 17 (T): C 176.177 176.177 176.063 0.114 RESID 17 (T): CA 65.922 65.922 65.196 0.726 RESID 17 (T): CB 68.899 68.899 69.087 -0.188 RESID 17 (T): H 8.045 8.045 7.719 0.326 RESID 18 (R): N 117.565 117.565 118.370 -0.805 RESID 18 (R): HA 4.198 4.198 4.395 -0.197 RESID 18 (R): C 174.802 174.802 175.831 -1.029 RESID 18 (R): CA 55.605 55.605 55.964 -0.359 RESID 18 (R): CB 31.225 31.225 31.107 0.118 RESID 18 (R): H 8.035 8.035 8.282 -0.247 RESID 19 (R): N 117.471 117.471 119.176 -1.705 RESID 19 (R): HA 3.914 3.914 3.666 0.248 RESID 19 (R): C 174.359 174.359 174.090 0.269 RESID 19 (R): CA 56.487 56.487 56.654 -0.167 RESID 19 (R): CB 26.248 26.248 27.256 -1.008 RESID 19 (R): H 7.877 7.877 8.035 -0.158 RESID 20 (L): N 118.701 118.701 119.832 -1.131 RESID 20 (L): HA 4.530 4.530 4.477 0.053 RESID 20 (L): C 174.619 174.619 174.069 0.550 RESID 20 (L): CA 52.854 52.854 53.816 -0.962 RESID 20 (L): CB 47.247 47.247 46.041 1.206 RESID 20 (L): H 7.565 7.565 8.448 -0.883 RESID 21 (V): N 120.636 120.636 118.826 1.810 RESID 21 (V): HA 5.197 5.197 5.049 0.148 RESID 21 (V): C 174.036 174.036 175.015 -0.979 RESID 21 (V): CA 59.871 59.871 60.172 -0.301 RESID 21 (V): CB 34.448 34.448 33.986 0.462 RESID 21 (V): H 8.466 8.466 8.308 0.158 RESID 22 (W): N 126.709 126.709 126.873 -0.164 RESID 22 (W): HA 5.130 5.130 5.350 -0.220 RESID 22 (W): C 174.877 174.877 174.668 0.209 RESID 22 (W): CA 57.067 57.067 56.081 0.986 RESID 22 (W): CB 33.137 33.137 33.192 -0.055 RESID 22 (W): H 9.596 9.596 9.337 0.259 RESID 23 (L): N 123.443 123.443 123.531 -0.088 RESID 23 (L): HA 5.034 5.034 4.695 0.339 RESID 23 (L): C 177.552 177.552 176.640 0.912 RESID 23 (L): CA 53.427 53.427 53.718 -0.291 RESID 23 (L): CB 43.922 43.922 43.256 0.666 RESID 23 (L): H 8.834 8.834 9.169 -0.335 RESID 24 (G): N 117.546 117.546 117.606 -0.060 RESID 24 (G): C 174.915 174.915 174.802 0.113 RESID 24 (G): CA 47.220 47.220 45.386 1.834 RESID 24 (G): H 9.401 9.401 8.576 0.825 RESID 25 (E): N 124.565 124.565 113.680 10.885 RESID 25 (E): HA 4.328 4.328 3.968 0.360 RESID 25 (E): C 176.350 176.350 175.425 0.925 RESID 25 (E): CA 56.400 56.400 58.024 -1.624 RESID 25 (E): CB 29.811 29.811 27.913 1.898 RESID 25 (E): H 9.051 9.051 8.389 0.662 RESID 26 (T): N 117.538 117.538 110.133 7.405 RESID 26 (T): HA 4.305 4.305 4.620 -0.315 RESID 26 (T): C 173.226 173.226 173.776 -0.550 RESID 26 (T): CA 62.118 62.118 60.769 1.349 RESID 26 (T): CB 70.399 70.399 71.109 -0.710 RESID 26 (T): H 8.140 8.140 7.256 0.884 RESID 27 (A): N 131.183 131.183 127.553 3.630 RESID 27 (A): HA 4.090 4.090 3.623 0.467 RESID 27 (A): C 177.483 177.483 176.706 0.777 RESID 27 (A): CA 52.434 52.434 52.215 0.219 RESID 27 (A): CB 17.915 17.915 18.688 -0.773 RESID 27 (A): H 8.937 8.937 8.667 0.270 RESID 28 (L): N 124.160 124.160 125.874 -1.714 RESID 28 (L): HA 4.336 4.336 4.369 -0.033 RESID 28 (L): C 176.114 176.114 175.953 0.161 RESID 28 (L): CA 53.606 53.606 54.764 -1.158 RESID 28 (L): CB 43.322 43.322 43.722 -0.400 RESID 28 (L): H 8.663 8.663 8.204 0.459 RESID 29 (D): N 124.715 124.715 126.851 -2.136 RESID 29 (D): HA 4.710 4.710 4.832 -0.122 RESID 29 (D): C 174.721 174.721 175.304 -0.583 RESID 29 (D): CA 53.324 53.324 53.841 -0.517 RESID 29 (D): CB 40.336 40.336 41.320 -0.984 RESID 29 (D): H 8.690 8.690 8.491 0.199 RESID 30 (L): N 123.472 123.472 121.234 2.238 RESID 30 (L): HA 4.831 4.831 4.899 -0.068 RESID 30 (L): C 177.944 177.944 176.621 1.323 RESID 30 (L): CA 52.937 52.937 53.648 -0.711 RESID 30 (L): CB 43.980 43.980 44.920 -0.940 RESID 30 (L): H 7.969 7.969 8.080 -0.111 RESID 31 (T): N 115.969 115.969 112.505 3.464 RESID 31 (T): HA 4.700 4.700 4.390 0.310 RESID 31 (T): C 173.645 173.645 174.925 -1.280 RESID 31 (T): CA 60.704 60.704 60.301 0.403 RESID 31 (T): CB 67.869 67.869 68.473 -0.604 RESID 31 (T): H 8.864 8.864 8.499 0.365 RESID 32 (P): HA 4.280 4.280 4.252 0.028 RESID 32 (P): C 178.657 178.657 178.372 0.285 RESID 32 (P): CA 66.504 66.504 65.459 1.045 RESID 32 (P): CB 31.979 31.979 31.895 0.084 RESID 33 (K): N 116.417 116.417 117.333 -0.916 RESID 33 (K): HA 3.924 3.924 4.031 -0.107 RESID 33 (K): C 178.084 178.084 178.967 -0.883 RESID 33 (K): CA 59.665 59.665 59.025 0.640 RESID 33 (K): CB 32.572 32.572 31.249 1.323 RESID 33 (K): H 8.044 8.044 8.406 -0.362 RESID 34 (E): N 118.272 118.272 119.420 -1.148 RESID 34 (E): HA 3.620 3.620 3.981 -0.361 RESID 34 (E): C 178.512 178.512 178.629 -0.117 RESID 34 (E): CA 59.544 59.544 58.830 0.714 RESID 34 (E): CB 30.521 30.521 29.161 1.360 RESID 34 (E): H 7.376 7.376 7.766 -0.390 RESID 35 (Y): N 118.351 118.351 120.071 -1.720 RESID 35 (Y): HA 3.697 3.697 4.069 -0.372 RESID 35 (Y): C 177.597 177.597 177.091 0.506 RESID 35 (Y): CA 62.301 62.301 61.505 0.796 RESID 35 (Y): CB 37.934 37.934 38.080 -0.146 RESID 35 (Y): H 8.950 8.950 7.668 1.282 RESID 36 (A): N 123.913 123.913 122.257 1.656 RESID 36 (A): HA 3.743 3.743 4.069 -0.326 RESID 36 (A): C 180.061 180.061 179.308 0.753 RESID 36 (A): CA 55.413 55.413 55.016 0.397 RESID 36 (A): CB 18.062 18.062 18.225 -0.163 RESID 36 (A): H 8.147 8.147 7.838 0.309 RESID 37 (L): N 116.924 116.924 119.529 -2.605 RESID 37 (L): HA 3.910 3.910 4.133 -0.223 RESID 37 (L): C 177.760 177.760 179.200 -1.440 RESID 37 (L): CA 57.336 57.336 57.773 -0.437 RESID 37 (L): CB 43.043 43.043 41.173 1.870 RESID 37 (L): H 7.651 7.651 7.488 0.163 RESID 38 (L): N 118.232 118.232 120.863 -2.631 RESID 38 (L): HA 3.870 3.870 3.822 0.048 RESID 38 (L): C 178.524 178.524 177.989 0.535 RESID 38 (L): CA 57.397 57.397 58.615 -1.218 RESID 38 (L): CB 41.129 41.129 41.451 -0.322 RESID 38 (L): H 8.550 8.550 8.506 0.044 RESID 39 (S): N 113.045 113.045 114.867 -1.822 RESID 39 (S): HA 3.700 3.700 4.028 -0.328 RESID 39 (S): C 175.854 175.854 176.984 -1.130 RESID 39 (S): CA 62.126 62.126 61.686 0.440 RESID 39 (S): CB 68.227 68.227 62.781 5.446 RESID 39 (S): H 8.540 8.540 8.155 0.385 RESID 40 (R): N 121.521 121.521 121.561 -0.040 RESID 40 (R): HA 4.010 4.010 4.199 -0.189 RESID 40 (R): C 178.731 178.731 178.438 0.293 RESID 40 (R): CA 58.311 58.311 58.042 0.269 RESID 40 (R): CB 28.525 28.525 29.894 -1.369 RESID 40 (R): H 7.112 7.112 7.832 -0.720 RESID 41 (L): N 115.939 115.939 119.995 -4.056 RESID 41 (L): HA 3.992 3.992 3.935 0.057 RESID 41 (L): C 180.049 180.049 178.859 1.190 RESID 41 (L): CA 57.836 57.836 58.300 -0.464 RESID 41 (L): CB 42.016 42.016 41.869 0.147 RESID 41 (L): H 7.960 7.960 8.160 -0.200 RESID 42 (M): N 116.335 116.335 115.042 1.293 RESID 42 (M): HA 3.877 3.877 4.174 -0.297 RESID 42 (M): C 178.748 178.748 178.465 0.283 RESID 42 (M): CA 59.530 59.530 57.530 2.000 RESID 42 (M): CB 33.449 33.449 32.167 1.282 RESID 42 (M): H 8.825 8.825 8.364 0.461 RESID 43 (M): N 119.000 119.000 120.227 -1.227 RESID 43 (M): HA 4.137 4.137 4.237 -0.100 RESID 43 (M): C 176.813 176.813 176.410 0.403 RESID 43 (M): CA 58.405 58.405 58.047 0.358 RESID 43 (M): CB 32.382 32.382 32.910 -0.528 RESID 43 (M): H 8.250 8.250 7.553 0.697 RESID 44 (K): N 117.715 117.715 117.595 0.120 RESID 44 (K): HA 4.631 4.631 4.557 0.074 RESID 44 (K): C 175.226 175.226 175.037 0.189 RESID 44 (K): CA 52.826 52.826 54.748 -1.923 RESID 44 (K): CB 31.471 31.471 32.470 -0.999 RESID 44 (K): H 7.088 7.088 7.329 -0.241 RESID 45 (A): N 122.613 122.613 122.188 0.425 RESID 45 (A): HA 4.319 4.319 4.305 0.014 RESID 45 (A): C 178.994 178.994 178.503 0.491 RESID 45 (A): CA 54.674 54.674 53.628 1.046 RESID 45 (A): CB 19.397 19.397 18.960 0.436 RESID 45 (A): H 6.952 6.952 7.840 -0.888 RESID 46 (G): N 109.561 109.561 111.048 -1.487 RESID 46 (G): C 173.547 173.547 174.592 -1.045 RESID 46 (G): CA 45.466 45.466 45.135 0.331 RESID 46 (G): H 8.944 8.944 8.742 0.202 RESID 47 (S): N 116.886 116.886 117.502 -0.616 RESID 47 (S): HA 5.130 5.130 4.864 0.266 RESID 47 (S): C 170.481 170.481 172.494 -2.013 RESID 47 (S): CA 55.988 55.988 55.079 0.909 RESID 47 (S): CB 65.098 65.098 64.899 0.199 RESID 47 (S): H 8.759 8.759 7.739 1.020 RESID 48 (P): HA 4.418 4.418 4.567 -0.149 RESID 48 (P): C 175.854 175.854 176.420 -0.566 RESID 48 (P): CA 62.446 62.446 63.274 -0.828 RESID 48 (P): CB 32.909 32.909 31.884 1.024 RESID 49 (V): N 124.173 124.173 124.460 -0.287 RESID 49 (V): HA 4.411 4.411 4.325 0.086 RESID 49 (V): C 175.186 175.186 175.618 -0.432 RESID 49 (V): CA 61.459 61.459 61.047 0.412 RESID 49 (V): CB 33.496 33.496 34.423 -0.927 RESID 49 (V): H 9.235 9.235 8.852 0.383 RESID 50 (H): N 128.035 128.035 125.575 2.460 RESID 50 (H): HA 3.570 3.570 4.262 -0.692 RESID 50 (H): C 177.130 177.130 175.556 1.574 RESID 50 (H): CA 58.453 58.453 55.572 2.881 RESID 50 (H): CB 31.542 31.542 30.769 0.773 RESID 50 (H): H 8.791 8.791 8.829 -0.038 RESID 51 (R): N 125.631 125.631 128.031 -2.400 RESID 51 (R): HA 3.880 3.880 3.850 0.030 RESID 51 (R): C 176.786 176.786 177.319 -0.533 RESID 51 (R): CA 60.079 60.079 59.349 0.730 RESID 51 (R): CB 30.150 30.150 30.222 -0.072 RESID 51 (R): H 8.544 8.544 8.638 -0.094 RESID 52 (E): N 120.964 120.964 119.323 1.641 RESID 52 (E): HA 4.080 4.080 4.023 0.057 RESID 52 (E): C 179.334 179.334 178.410 0.924 RESID 52 (E): CA 59.769 59.769 59.135 0.634 RESID 52 (E): CB 29.228 29.228 28.989 0.239 RESID 52 (E): H 10.831 10.831 7.431 3.400 RESID 53 (I): N 119.337 119.337 119.386 -0.049 RESID 53 (I): HA 3.871 3.871 3.715 0.156 RESID 53 (I): C 178.080 178.080 178.286 -0.206 RESID 53 (I): CA 63.110 63.110 64.486 -1.376 RESID 53 (I): CB 37.496 37.496 37.702 -0.206 RESID 53 (I): H 7.239 7.239 7.683 -0.444 RESID 54 (L): N 118.502 118.502 120.045 -1.543 RESID 54 (L): HA 4.160 4.160 3.915 0.245 RESID 54 (L): C 178.676 178.676 179.760 -1.084 RESID 54 (L): CA 57.074 57.074 57.801 -0.727 RESID 54 (L): CB 41.323 41.323 41.126 0.197 RESID 54 (L): H 7.198 7.198 7.275 -0.077 RESID 55 (Y): N 117.114 117.114 118.399 -1.285 RESID 55 (Y): HA 4.135 4.135 4.274 -0.139 RESID 55 (Y): C 177.987 177.987 178.112 -0.125 RESID 55 (Y): CA 61.137 61.137 61.990 -0.853 RESID 55 (Y): CB 38.107 38.107 37.789 0.318 RESID 55 (Y): H 8.872 8.872 7.686 1.186 RESID 56 (N): N 116.720 116.720 116.208 0.512 RESID 56 (N): HA 4.485 4.485 4.889 -0.404 RESID 56 (N): C 177.439 177.439 177.165 0.274 RESID 56 (N): CA 56.013 56.013 55.965 0.048 RESID 56 (N): CB 38.290 38.290 38.157 0.133 RESID 56 (N): H 7.796 7.796 8.018 -0.222 RESID 57 (D): N 118.532 118.532 120.808 -2.276 RESID 57 (D): HA 4.540 4.540 4.419 0.121 RESID 57 (D): C 177.886 177.886 177.439 0.447 RESID 57 (D): CA 57.086 57.086 56.690 0.396 RESID 57 (D): CB 40.880 40.880 40.935 -0.055 RESID 57 (D): H 7.842 7.842 7.994 -0.152 RESID 58 (I): N 109.975 109.975 116.314 -6.339 RESID 58 (I): HA 4.300 4.300 3.906 0.394 RESID 58 (I): C 175.916 175.916 176.764 -0.848 RESID 58 (I): CA 61.340 61.340 62.095 -0.755 RESID 58 (I): CB 38.830 38.830 39.051 -0.221 RESID 58 (I): H 7.277 7.277 7.364 -0.087 RESID 59 (Y): N 122.761 122.761 120.926 1.835 RESID 59 (Y): HA 4.296 4.296 4.702 -0.406 RESID 59 (Y): C 176.037 176.037 176.612 -0.575 RESID 59 (Y): CA 59.170 59.170 56.697 2.473 RESID 59 (Y): CB 38.277 38.277 36.256 2.021 RESID 59 (Y): H 7.788 7.788 8.348 -0.560 RESID 60 (S): N 117.350 117.350 119.883 -2.533 RESID 60 (S): HA 4.292 4.292 4.394 -0.102 RESID 60 (S): C 174.206 174.206 176.059 -1.853 RESID 60 (S): CA 57.976 57.976 61.356 -3.380 RESID 60 (S): CB 63.884 63.884 63.452 0.432 RESID 60 (S): H 7.721 7.721 8.021 -0.300 RESID 61 (W): N 122.170 122.170 122.517 -0.347 RESID 61 (W): HA 4.477 4.477 4.907 -0.430 RESID 61 (W): C 175.798 175.798 176.196 -0.398 RESID 61 (W): CA 57.863 57.863 55.560 2.303 RESID 61 (W): CB 28.826 28.826 27.616 1.210 RESID 61 (W): H 7.990 7.990 8.132 -0.142 RESID 62 (D): N 119.118 119.118 122.382 -3.264 RESID 62 (D): HA 4.440 4.440 4.497 -0.057 RESID 62 (D): C 175.559 175.559 176.815 -1.256 RESID 62 (D): CA 53.811 53.811 55.226 -1.415 RESID 62 (D): CB 40.716 40.716 41.731 -1.015 RESID 62 (D): H 7.900 7.900 7.921 -0.021 RESID 63 (N): N 117.586 117.586 118.350 -0.764 RESID 63 (N): HA 4.546 4.546 4.388 0.158 RESID 63 (N): C 174.737 174.737 173.806 0.931 RESID 63 (N): CA 53.158 53.158 53.840 -0.682 RESID 63 (N): CB 38.743 38.743 37.937 0.806 RESID 63 (N): H 8.080 8.080 8.708 -0.628 RESID 64 (E): N 121.831 121.831 119.576 2.255 RESID 64 (E): HA 4.580 4.580 4.519 0.061 RESID 64 (E): C 174.706 174.706 173.918 0.788 RESID 64 (E): CA 54.760 54.760 55.341 -0.581 RESID 64 (E): CB 29.829 29.829 30.284 -0.455 RESID 64 (E): H 8.224 8.224 8.132 0.092 RESID 65 (P): HA 4.394 4.394 4.573 -0.179 RESID 65 (P): C 177.312 177.312 176.241 1.071 RESID 65 (P): CA 63.824 63.824 62.630 1.194 RESID 65 (P): CB 31.871 31.871 32.133 -0.262 RESID 66 (A): N 122.755 122.755 128.030 -5.275 RESID 66 (A): HA 4.350 4.350 4.191 0.159 RESID 66 (A): C 178.352 178.352 177.414 0.938 RESID 66 (A): CA 52.848 52.848 53.673 -0.825 RESID 66 (A): CB 19.086 19.086 19.334 -0.248 RESID 66 (A): H 8.465 8.465 8.479 -0.014 RESID 67 (T): N 111.079 111.079 108.829 2.250 RESID 67 (T): HA 4.287 4.287 4.251 0.036 RESID 67 (T): C 175.040 175.040 173.006 2.034 RESID 67 (T): CA 62.505 62.505 61.266 1.239 RESID 67 (T): CB 69.187 69.187 69.600 -0.413 RESID 67 (T): H 8.002 8.002 7.534 0.468 RESID 68 (N): N 120.768 120.768 119.745 1.023 RESID 68 (N): HA 4.979 4.979 4.482 0.497 RESID 68 (N): C 175.250 175.250 174.763 0.487 RESID 68 (N): CA 53.036 53.036 54.976 -1.940 RESID 68 (N): CB 38.678 38.678 38.613 0.065 RESID 68 (N): H 8.280 8.280 8.523 -0.243 RESID 69 (T): N 112.288 112.288 119.171 -6.883 RESID 69 (T): HA 4.480 4.480 4.142 0.338 RESID 69 (T): C 175.830 175.830 175.127 0.703 RESID 69 (T): CA 62.328 62.328 63.120 -0.792 RESID 69 (T): CB 69.927 69.927 69.776 0.151 RESID 69 (T): H 7.691 7.691 8.237 -0.546 RESID 70 (L): N 123.384 123.384 122.522 0.862 RESID 70 (L): HA 4.080 4.080 4.361 -0.281 RESID 70 (L): C 177.457 177.457 178.540 -1.083 RESID 70 (L): CA 58.608 58.608 58.154 0.454 RESID 70 (L): CB 41.494 41.494 41.477 0.017 RESID 70 (L): H 8.843 8.843 7.974 0.869 RESID 71 (E): N 116.878 116.878 116.914 -0.036 RESID 71 (E): HA 3.705 3.705 4.265 -0.560 RESID 71 (E): C 179.305 179.305 179.063 0.242 RESID 71 (E): CA 61.171 61.171 59.136 2.035 RESID 71 (E): CB 28.828 28.828 28.979 -0.151 RESID 71 (E): H 8.652 8.652 8.643 0.009 RESID 72 (V): N 121.419 121.419 119.169 2.250 RESID 72 (V): HA 3.685 3.685 3.830 -0.145 RESID 72 (V): C 177.680 177.680 178.133 -0.453 RESID 72 (V): CA 66.111 66.111 65.977 0.134 RESID 72 (V): CB 31.467 31.467 31.261 0.206 RESID 72 (V): H 7.559 7.559 7.659 -0.100 RESID 73 (H): N 118.272 118.272 120.149 -1.877 RESID 73 (H): HA 4.460 4.460 4.218 0.242 RESID 73 (H): C 178.616 178.616 178.237 0.379 RESID 73 (H): CA 60.206 60.206 59.781 0.425 RESID 73 (H): CB 31.269 31.269 29.707 1.562 RESID 73 (H): H 7.420 7.420 7.957 -0.537 RESID 74 (I): N 118.940 118.940 118.993 -0.053 RESID 74 (I): HA 3.570 3.570 3.734 -0.164 RESID 74 (I): C 177.819 177.819 178.049 -0.230 RESID 74 (I): CA 61.943 61.943 63.680 -1.737 RESID 74 (I): CB 34.275 34.275 36.562 -2.287 RESID 74 (I): H 8.515 8.515 7.835 0.680 RESID 75 (H): N 120.484 120.484 120.876 -0.392 RESID 75 (H): HA 4.270 4.270 4.257 0.013 RESID 75 (H): C 177.445 177.445 177.392 0.053 RESID 75 (H): CA 60.116 60.116 59.377 0.739 RESID 75 (H): CB 28.812 28.812 29.921 -1.109 RESID 75 (H): H 8.189 8.189 7.939 0.250 RESID 76 (N): N 119.098 119.098 118.381 0.717 RESID 76 (N): HA 4.389 4.389 4.334 0.055 RESID 76 (N): C 178.615 178.615 178.286 0.329 RESID 76 (N): CA 55.505 55.505 56.360 -0.855 RESID 76 (N): CB 37.309 37.309 38.261 -0.953 RESID 76 (N): H 8.456 8.456 8.616 -0.160 RESID 77 (L): N 120.517 120.517 121.218 -0.701 RESID 77 (L): HA 3.951 3.951 4.019 -0.068 RESID 77 (L): C 178.945 178.945 178.420 0.525 RESID 77 (L): CA 57.996 57.996 57.852 0.144 RESID 77 (L): CB 43.106 43.106 41.611 1.495 RESID 77 (L): H 8.579 8.579 8.595 -0.016 RESID 78 (R): N 119.521 119.521 120.459 -0.938 RESID 78 (R): HA 3.660 3.660 3.839 -0.179 RESID 78 (R): C 178.766 178.766 178.175 0.591 RESID 78 (R): CA 59.435 59.435 60.202 -0.767 RESID 78 (R): CB 30.834 30.834 30.054 0.780 RESID 78 (R): H 8.687 8.687 8.458 0.229 RESID 79 (E): N 116.882 116.882 117.242 -0.360 RESID 79 (E): HA 3.929 3.929 4.112 -0.183 RESID 79 (E): C 178.226 178.226 178.220 0.006 RESID 79 (E): CA 58.666 58.666 58.887 -0.221 RESID 79 (E): CB 29.551 29.551 29.194 0.357 RESID 79 (E): H 7.717 7.717 7.892 -0.175 RESID 80 (K): N 116.574 116.574 117.322 -0.748 RESID 80 (K): HA 4.252 4.252 4.178 0.074 RESID 80 (K): C 178.413 178.413 178.201 0.212 RESID 80 (K): CA 59.061 59.061 57.495 1.566 RESID 80 (K): CB 34.438 34.438 32.856 1.582 RESID 80 (K): H 7.419 7.419 7.871 -0.452 RESID 81 (I): N 108.393 108.393 113.050 -4.657 RESID 81 (I): HA 4.684 4.684 4.090 0.594 RESID 81 (I): C 174.986 174.986 176.427 -1.441 RESID 81 (I): CA 61.146 61.146 61.911 -0.765 RESID 81 (I): CB 39.212 39.212 38.819 0.393 RESID 81 (I): H 8.162 8.162 7.693 0.469 RESID 82 (G): N 113.636 113.636 109.451 4.185 RESID 82 (G): C 175.419 175.419 174.984 0.435 RESID 82 (G): CA 44.856 44.856 44.755 0.101 RESID 82 (G): H 7.852 7.852 8.223 -0.371 RESID 83 (K): N 125.732 125.732 122.535 3.197 RESID 83 (K): HA 3.730 3.730 3.963 -0.233 RESID 83 (K): C 178.177 178.177 177.934 0.243 RESID 83 (K): CA 59.922 59.922 58.983 0.939 RESID 83 (K): CB 32.366 32.366 31.977 0.389 RESID 83 (K): H 8.511 8.511 8.685 -0.174 RESID 84 (S): N 110.852 110.852 116.591 -5.739 RESID 84 (S): HA 4.346 4.346 4.138 0.208 RESID 84 (S): C 175.008 175.008 175.910 -0.902 RESID 84 (S): CA 58.935 58.935 60.740 -1.805 RESID 84 (S): CB 63.140 63.140 62.130 1.010 RESID 84 (S): H 8.438 8.438 8.073 0.365 RESID 85 (R): N 118.561 118.561 121.576 -3.015 RESID 85 (R): HA 4.230 4.230 4.089 0.141 RESID 85 (R): C 176.208 176.208 175.777 0.431 RESID 85 (R): CA 57.156 57.156 57.902 -0.746 RESID 85 (R): CB 30.388 30.388 30.645 -0.257 RESID 85 (R): H 7.656 7.656 7.817 -0.161 RESID 86 (I): N 113.200 113.200 109.834 3.366 RESID 86 (I): HA 4.895 4.895 4.479 0.416 RESID 86 (I): C 175.573 175.573 173.934 1.639 RESID 86 (I): CA 59.461 59.461 58.948 0.513 RESID 86 (I): CB 39.188 39.188 41.479 -2.291 RESID 86 (I): H 6.880 6.880 7.288 -0.408 RESID 87 (R): N 128.727 128.727 121.173 7.554 RESID 87 (R): HA 4.797 4.797 4.754 0.043 RESID 87 (R): C 176.501 176.501 175.012 1.489 RESID 87 (R): CA 53.664 53.664 54.897 -1.233 RESID 87 (R): CB 32.011 32.011 33.857 -1.846 RESID 87 (R): H 9.786 9.786 8.265 1.521 RESID 88 (T): N 122.821 122.821 117.649 5.172 RESID 88 (T): HA 4.138 4.138 4.081 0.057 RESID 88 (T): C 173.802 173.802 174.054 -0.252 RESID 88 (T): CA 63.514 63.514 60.938 2.576 RESID 88 (T): CB 68.908 68.908 69.298 -0.390 RESID 88 (T): H 9.421 9.421 8.331 1.090 RESID 89 (V): N 130.400 130.400 125.763 4.637 RESID 89 (V): HA 4.180 4.180 4.151 0.029 RESID 89 (V): CA 61.378 61.378 61.304 0.074 RESID 89 (V): CB 30.886 30.886 32.618 -1.732 RESID 89 (V): H 8.400 8.400 7.924 0.476 RESID 91 (G): C 173.530 173.530 173.343 0.187 RESID 91 (G): CA 45.525 45.525 46.050 -0.525 RESID 92 (F): N 119.601 119.601 118.971 0.630 RESID 92 (F): HA 4.441 4.441 4.707 -0.266 RESID 92 (F): C 174.744 174.744 174.353 0.391 RESID 92 (F): CA 60.054 60.054 58.649 1.405 RESID 92 (F): CB 43.433 43.433 40.807 2.626 RESID 92 (F): H 8.332 8.332 7.709 0.623 RESID 93 (G): N 105.445 105.445 106.462 -1.017 RESID 93 (G): C 171.776 171.776 172.911 -1.135 RESID 93 (G): CA 46.715 46.715 44.151 2.564 RESID 93 (G): H 8.377 8.377 7.740 0.637 RESID 94 (Y): N 122.471 122.471 116.231 6.240 RESID 94 (Y): HA 5.430 5.430 4.912 0.518 RESID 94 (Y): C 172.889 172.889 173.992 -1.103 RESID 94 (Y): CA 57.369 57.369 57.727 -0.358 RESID 94 (Y): CB 44.052 44.052 44.008 0.044 RESID 94 (Y): H 8.475 8.475 8.255 0.220 RESID 95 (M): N 118.643 118.643 118.670 -0.027 RESID 95 (M): HA 4.890 4.890 4.801 0.089 RESID 95 (M): C 173.438 173.438 173.684 -0.246 RESID 95 (M): CA 54.125 54.125 55.532 -1.407 RESID 95 (M): CB 39.364 39.364 36.796 2.568 RESID 95 (M): H 8.936 8.936 8.562 0.374 RESID 96 (L): N 130.194 130.194 126.372 3.822 RESID 96 (L): HA 5.080 5.080 4.580 0.499 RESID 96 (L): C 174.912 174.912 176.644 -1.732 RESID 96 (L): CA 53.482 53.482 54.133 -0.651 RESID 96 (L): CB 43.756 43.756 42.791 0.965 RESID 96 (L): H 9.848 9.848 8.752 1.096 RESID 97 (A): N 131.168 131.168 127.252 3.916 RESID 97 (A): HA 4.336 4.336 4.238 0.098 RESID 97 (A): C 176.560 176.560 176.785 -0.225 RESID 97 (A): CA 51.895 51.895 52.327 -0.432 RESID 97 (A): CB 20.011 20.011 19.047 0.964 RESID 97 (A): H 8.681 8.681 8.402 0.279 RESID 98 (N): N 118.268 118.268 123.284 -5.016 RESID 98 (N): HA 4.680 4.680 4.652 0.028 RESID 98 (N): C 174.939 174.939 174.347 0.592 RESID 98 (N): CA 52.429 52.429 52.978 -0.549 RESID 98 (N): CB 38.912 38.912 38.668 0.244 RESID 98 (N): H 8.654 8.654 8.621 0.033 RESID 99 (N): N 117.488 117.488 119.017 -1.529 RESID 99 (N): HA 4.800 4.800 4.413 0.387 RESID 99 (N): C 174.744 174.744 176.014 -1.270 RESID 99 (N): CA 53.048 53.048 53.513 -0.465 RESID 99 (N): CB 39.039 39.039 38.266 0.773 RESID 99 (N): H 8.131 8.131 8.375 -0.244 RESID 100 (I): N 118.881 118.881 120.338 -1.457 RESID 100 (I): HA 4.240 4.240 4.103 0.137 RESID 100 (I): C 175.769 175.769 176.333 -0.564 RESID 100 (I): CA 61.004 61.004 62.644 -1.640 RESID 100 (I): CB 38.679 38.679 37.799 0.880 RESID 100 (I): H 8.139 8.139 8.670 -0.531 RESID 101 (D): N 123.516 123.516 119.228 4.288 RESID 101 (D): HA 4.720 4.720 4.771 -0.051 RESID 101 (D): C 176.210 176.210 174.860 1.350 RESID 101 (D): CA 54.513 54.513 54.007 0.506 RESID 101 (D): CB 41.221 41.221 40.093 1.128 RESID 101 (D): H 8.426 8.426 7.830 0.596 RESID 102 (T): N 113.358 113.358 114.066 -0.708 RESID 102 (T): HA 4.360 4.360 3.984 0.376 RESID 102 (T): C 173.733 173.733 174.311 -0.578 RESID 102 (T): CA 61.477 61.477 63.598 -2.121 RESID 102 (T): CB 69.788 69.788 68.203 1.585 RESID 102 (T): H 8.045 8.045 8.064 -0.019 N HA C CA CB H RESID 3 (G): 0.965 ----- 0.927 -0.433 ----- -0.003 RESID 4 (D): 1.621 0.041 2.394 0.658 -1.508 0.297 RESID 5 (N): -1.669 -0.053 0.954 0.086 -1.690 -0.051 RESID 6 (E): -0.629 0.338 1.220 -0.350 -0.202 -0.276 RESID 7 (I): 7.556 -0.198 0.531 0.302 -0.114 0.538 RESID 8 (S): 2.896 0.001 0.353 -0.516 -0.130 0.413 RESID 9 (V): 0.484 -0.112 0.240 -0.588 1.314 0.052 RESID 10 (G): 0.858 ----- 0.296 0.693 ----- 0.468 RESID 11 (N): 2.185 -0.255 0.268 -0.035 -2.423 0.156 RESID 12 (L): 1.899 0.277 -0.372 0.028 2.185 0.859 RESID 13 (R): 1.996 0.133 -1.316 0.135 1.580 0.848 RESID 14 (L): 2.591 0.229 0.008 0.301 -0.227 0.288 RESID 15 (N): 0.493 0.159 -0.036 -1.012 -0.714 0.752 RESID 16 (V): -2.762 0.032 0.348 -1.059 0.070 -0.044 RESID 17 (T): 0.876 0.263 0.114 0.726 -0.188 0.326 RESID 18 (R): -0.805 -0.197 -1.029 -0.359 0.118 -0.247 RESID 19 (R): -1.705 0.248 0.269 -0.167 -1.008 -0.158 RESID 20 (L): -1.131 0.053 0.550 -0.962 1.206 -0.883 RESID 21 (V): 1.810 0.148 -0.979 -0.301 0.462 0.158 RESID 22 (W): -0.164 -0.220 0.209 0.986 -0.055 0.259 RESID 23 (L): -0.088 0.339 0.912 -0.291 0.666 -0.335 RESID 24 (G): -0.060 ----- 0.113 1.834 ----- 0.825 RESID 25 (E): 10.885 0.360 0.925 -1.624 1.898 0.662 RESID 26 (T): 7.405 -0.315 -0.550 1.349 -0.710 0.884 RESID 27 (A): 3.630 0.467 0.777 0.219 -0.773 0.270 RESID 28 (L): -1.714 -0.033 0.161 -1.158 -0.400 0.459 RESID 29 (D): -2.136 -0.122 -0.583 -0.517 -0.984 0.199 RESID 30 (L): 2.238 -0.068 1.323 -0.711 -0.940 -0.111 RESID 31 (T): 3.464 0.310 -1.280 0.403 -0.604 0.365 RESID 32 (P): ----- 0.028 0.285 1.045 0.084 ----- RESID 33 (K): -0.916 -0.107 -0.883 0.640 1.323 -0.362 RESID 34 (E): -1.148 -0.361 -0.117 0.714 1.360 -0.390 RESID 35 (Y): -1.720 -0.372 0.506 0.796 -0.146 1.282 RESID 36 (A): 1.656 -0.326 0.753 0.397 -0.163 0.309 RESID 37 (L): -2.605 -0.223 -1.440 -0.437 1.870 0.163 RESID 38 (L): -2.631 0.048 0.535 -1.218 -0.322 0.044 RESID 39 (S): -1.822 -0.328 -1.130 0.440 5.446 0.385 RESID 40 (R): -0.040 -0.189 0.293 0.269 -1.369 -0.720 RESID 41 (L): -4.056 0.057 1.190 -0.464 0.147 -0.200 RESID 42 (M): 1.293 -0.297 0.283 2.000 1.282 0.461 RESID 43 (M): -1.227 -0.100 0.403 0.358 -0.528 0.697 RESID 44 (K): 0.120 0.074 0.189 -1.923 -0.999 -0.241 RESID 45 (A): 0.425 0.014 0.491 1.046 0.436 -0.888 RESID 46 (G): -1.487 ----- -1.045 0.331 ----- 0.202 RESID 47 (S): -0.616 0.266 -2.013 0.909 0.199 1.020 RESID 48 (P): ----- -0.149 -0.566 -0.828 1.024 ----- RESID 49 (V): -0.287 0.086 -0.432 0.412 -0.927 0.383 RESID 50 (H): 2.460 -0.692 1.574 2.881 0.773 -0.038 RESID 51 (R): -2.400 0.030 -0.533 0.730 -0.072 -0.094 RESID 52 (E): 1.641 0.057 0.924 0.634 0.239 3.400 RESID 53 (I): -0.049 0.156 -0.206 -1.376 -0.206 -0.444 RESID 54 (L): -1.543 0.245 -1.084 -0.727 0.197 -0.077 RESID 55 (Y): -1.285 -0.139 -0.125 -0.853 0.318 1.186 RESID 56 (N): 0.512 -0.404 0.274 0.048 0.133 -0.222 RESID 57 (D): -2.276 0.121 0.447 0.396 -0.055 -0.152 RESID 58 (I): -6.339 0.394 -0.848 -0.755 -0.221 -0.087 RESID 59 (Y): 1.835 -0.406 -0.575 2.473 2.021 -0.560 RESID 60 (S): -2.533 -0.102 -1.853 -3.380 0.432 -0.300 RESID 61 (W): -0.347 -0.430 -0.398 2.303 1.210 -0.142 RESID 62 (D): -3.264 -0.057 -1.256 -1.415 -1.015 -0.021 RESID 63 (N): -0.764 0.158 0.931 -0.682 0.806 -0.628 RESID 64 (E): 2.255 0.061 0.788 -0.581 -0.455 0.092 RESID 65 (P): ----- -0.179 1.071 1.194 -0.262 ----- RESID 66 (A): -5.275 0.159 0.938 -0.825 -0.248 -0.014 RESID 67 (T): 2.250 0.036 2.034 1.239 -0.413 0.468 RESID 68 (N): 1.023 0.497 0.487 -1.940 0.065 -0.243 RESID 69 (T): -6.883 0.338 0.703 -0.792 0.151 -0.546 RESID 70 (L): 0.862 -0.281 -1.083 0.454 0.017 0.869 RESID 71 (E): -0.036 -0.560 0.242 2.035 -0.151 0.009 RESID 72 (V): 2.250 -0.145 -0.453 0.134 0.206 -0.100 RESID 73 (H): -1.877 0.242 0.379 0.425 1.562 -0.537 RESID 74 (I): -0.053 -0.164 -0.230 -1.737 -2.287 0.680 RESID 75 (H): -0.392 0.013 0.053 0.739 -1.109 0.250 RESID 76 (N): 0.717 0.055 0.329 -0.855 -0.953 -0.160 RESID 77 (L): -0.701 -0.068 0.525 0.144 1.495 -0.016 RESID 78 (R): -0.938 -0.179 0.591 -0.767 0.780 0.229 RESID 79 (E): -0.360 -0.183 0.006 -0.221 0.357 -0.175 RESID 80 (K): -0.748 0.074 0.212 1.566 1.582 -0.452 RESID 81 (I): -4.657 0.594 -1.441 -0.765 0.393 0.469 RESID 82 (G): 4.185 ----- 0.435 0.101 ----- -0.371 RESID 83 (K): 3.197 -0.233 0.243 0.939 0.389 -0.174 RESID 84 (S): -5.739 0.208 -0.902 -1.805 1.010 0.365 RESID 85 (R): -3.015 0.141 0.431 -0.746 -0.257 -0.161 RESID 86 (I): 3.366 0.416 1.639 0.513 -2.291 -0.408 RESID 87 (R): 7.554 0.043 1.489 -1.233 -1.846 1.521 RESID 88 (T): 5.172 0.057 -0.252 2.576 -0.390 1.090 RESID 89 (V): 4.637 0.029 ----- 0.074 -1.732 0.476 RESID 91 (G): ----- ----- 0.187 -0.525 ----- ----- RESID 92 (F): 0.630 -0.266 0.391 1.405 2.626 0.623 RESID 93 (G): -1.017 ----- -1.135 2.564 ----- 0.637 RESID 94 (Y): 6.240 0.518 -1.103 -0.358 0.044 0.220 RESID 95 (M): -0.027 0.089 -0.246 -1.407 2.568 0.374 RESID 96 (L): 3.822 0.499 -1.732 -0.651 0.965 1.096 RESID 97 (A): 3.916 0.098 -0.225 -0.432 0.964 0.279 RESID 98 (N): -5.016 0.028 0.592 -0.549 0.244 0.033 RESID 99 (N): -1.529 0.387 -1.270 -0.465 0.773 -0.244 RESID 100 (I): -1.457 0.137 -0.564 -1.640 0.880 -0.531 RESID 101 (D): 4.288 -0.051 1.350 0.506 1.128 0.596 RESID 102 (T): -0.708 0.376 -0.578 -2.121 1.585 -0.019 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 96 Average Difference: -0.287 +/- 3.027 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 107 Average Difference: -0.049 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 99 Average Difference: -0.058 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 100 Average Difference: 0.015 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 93 Average Difference: -0.217 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 96 Average Difference: -0.182 +/- 0.589 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 121.232 0.758 RESID 2 (Q): HA 4.337 4.337 4.035 0.302 RESID 2 (Q): C 176.320 176.320 175.812 0.508 RESID 2 (Q): CA 56.295 56.295 56.293 0.002 RESID 2 (Q): CB 29.270 29.270 27.750 1.520 RESID 2 (Q): H 8.705 8.705 8.989 -0.284 RESID 3 (G): N 110.481 110.481 105.148 5.333 RESID 3 (G): C 174.116 174.116 174.084 0.032 RESID 3 (G): CA 45.115 45.115 45.319 -0.203 RESID 3 (G): H 8.540 8.540 8.398 0.142 RESID 4 (D): N 120.750 120.750 118.915 1.835 RESID 4 (D): HA 4.641 4.641 4.308 0.333 RESID 4 (D): C 175.974 175.974 175.876 0.098 RESID 4 (D): CA 54.456 54.456 54.609 -0.153 RESID 4 (D): CB 41.190 41.190 40.381 0.809 RESID 4 (D): H 8.251 8.251 7.639 0.612 RESID 5 (N): N 118.421 118.421 120.790 -2.369 RESID 5 (N): HA 4.761 4.761 4.773 -0.012 RESID 5 (N): C 174.017 174.017 172.958 1.059 RESID 5 (N): CA 53.354 53.354 52.953 0.401 RESID 5 (N): CB 38.936 38.936 40.768 -1.832 RESID 5 (N): H 8.513 8.513 8.328 0.185 RESID 6 (E): N 120.905 120.905 121.384 -0.479 RESID 6 (E): HA 5.472 5.472 5.371 0.101 RESID 6 (E): C 175.808 175.808 174.501 1.307 RESID 6 (E): CA 55.095 55.095 55.431 -0.336 RESID 6 (E): CB 33.013 33.013 33.379 -0.366 RESID 6 (E): H 8.116 8.116 8.365 -0.249 RESID 7 (I): N 122.567 122.567 114.656 7.911 RESID 7 (I): HA 4.534 4.534 4.736 -0.202 RESID 7 (I): C 174.653 174.653 174.106 0.547 RESID 7 (I): CA 60.113 60.113 59.956 0.157 RESID 7 (I): CB 41.342 41.342 41.877 -0.535 RESID 7 (I): H 8.966 8.966 8.916 0.050 RESID 8 (S): N 120.446 120.446 117.531 2.915 RESID 8 (S): HA 5.536 5.536 5.472 0.064 RESID 8 (S): C 174.082 174.082 173.083 0.999 RESID 8 (S): CA 57.050 57.050 57.554 -0.504 RESID 8 (S): CB 65.470 65.470 66.320 -0.850 RESID 8 (S): H 8.773 8.773 8.414 0.359 RESID 9 (V): N 124.896 124.896 122.635 2.261 RESID 9 (V): HA 4.190 4.190 4.390 -0.200 RESID 9 (V): C 176.141 176.141 175.559 0.582 RESID 9 (V): CA 61.298 61.298 61.310 -0.012 RESID 9 (V): CB 33.763 33.763 32.389 1.374 RESID 9 (V): H 8.874 8.874 8.863 0.011 RESID 10 (G): N 117.992 117.992 117.938 0.054 RESID 10 (G): C 174.785 174.785 174.863 -0.078 RESID 10 (G): CA 47.330 47.330 46.355 0.975 RESID 10 (G): H 9.114 9.114 8.630 0.484 RESID 11 (N): N 124.908 124.908 123.097 1.811 RESID 11 (N): HA 4.688 4.688 5.003 -0.315 RESID 11 (N): C 174.765 174.765 174.183 0.582 RESID 11 (N): CA 52.878 52.878 52.476 0.402 RESID 11 (N): CB 37.277 37.277 39.149 -1.872 RESID 11 (N): H 8.609 8.609 8.600 0.009 RESID 12 (L): N 123.550 123.550 121.604 1.946 RESID 12 (L): HA 5.415 5.415 5.144 0.271 RESID 12 (L): C 175.653 175.653 175.446 0.207 RESID 12 (L): CA 53.937 53.937 53.760 0.177 RESID 12 (L): CB 44.438 44.438 43.208 1.230 RESID 12 (L): H 8.256 8.256 7.358 0.898 RESID 13 (R): N 124.719 124.719 124.781 -0.062 RESID 13 (R): HA 5.227 5.227 4.908 0.319 RESID 13 (R): C 173.394 173.394 174.278 -0.884 RESID 13 (R): CA 55.017 55.017 54.964 0.053 RESID 13 (R): CB 34.507 34.507 33.465 1.042 RESID 13 (R): H 9.169 9.169 8.357 0.812 RESID 14 (L): N 127.743 127.743 128.004 -0.261 RESID 14 (L): HA 5.316 5.316 4.988 0.328 RESID 14 (L): C 174.807 174.807 174.418 0.389 RESID 14 (L): CA 53.816 53.816 54.030 -0.214 RESID 14 (L): CB 45.806 45.806 45.598 0.208 RESID 14 (L): H 9.394 9.394 9.378 0.016 RESID 15 (N): N 125.577 125.577 126.687 -1.110 RESID 15 (N): HA 5.407 5.407 5.264 0.143 RESID 15 (N): C 175.621 175.621 175.910 -0.289 RESID 15 (N): CA 52.044 52.044 51.996 0.048 RESID 15 (N): CB 40.067 40.067 39.022 1.045 RESID 15 (N): H 9.520 9.520 9.020 0.500 RESID 16 (V): N 123.478 123.478 125.256 -1.778 RESID 16 (V): HA 4.080 4.080 4.001 0.079 RESID 16 (V): C 177.902 177.902 176.689 1.213 RESID 16 (V): CA 64.414 64.414 65.345 -0.931 RESID 16 (V): CB 32.204 32.204 31.321 0.883 RESID 16 (V): H 8.759 8.759 8.393 0.366 RESID 17 (T): N 117.004 117.004 112.987 4.017 RESID 17 (T): HA 4.340 4.340 4.071 0.269 RESID 17 (T): C 176.177 176.177 176.443 -0.266 RESID 17 (T): CA 65.922 65.922 65.311 0.611 RESID 17 (T): CB 68.899 68.899 69.200 -0.301 RESID 17 (T): H 8.045 8.045 7.532 0.513 RESID 18 (R): N 117.565 117.565 118.179 -0.614 RESID 18 (R): HA 4.198 4.198 4.346 -0.148 RESID 18 (R): C 174.802 174.802 175.726 -0.924 RESID 18 (R): CA 55.605 55.605 55.952 -0.347 RESID 18 (R): CB 31.225 31.225 30.670 0.555 RESID 18 (R): H 8.035 8.035 8.345 -0.310 RESID 19 (R): N 117.471 117.471 116.436 1.035 RESID 19 (R): HA 3.914 3.914 3.436 0.478 RESID 19 (R): C 174.359 174.359 174.335 0.024 RESID 19 (R): CA 56.487 56.487 56.783 -0.296 RESID 19 (R): CB 26.248 26.248 26.603 -0.355 RESID 19 (R): H 7.877 7.877 8.011 -0.134 RESID 20 (L): N 118.701 118.701 118.750 -0.049 RESID 20 (L): HA 4.530 4.530 4.574 -0.044 RESID 20 (L): C 174.619 174.619 174.094 0.525 RESID 20 (L): CA 52.854 52.854 53.480 -0.626 RESID 20 (L): CB 47.247 47.247 46.574 0.673 RESID 20 (L): H 7.565 7.565 7.919 -0.354 RESID 21 (V): N 120.636 120.636 118.015 2.621 RESID 21 (V): HA 5.197 5.197 5.145 0.052 RESID 21 (V): C 174.036 174.036 175.029 -0.993 RESID 21 (V): CA 59.871 59.871 60.437 -0.566 RESID 21 (V): CB 34.448 34.448 34.318 0.130 RESID 21 (V): H 8.466 8.466 8.196 0.270 RESID 22 (W): N 126.709 126.709 126.854 -0.145 RESID 22 (W): HA 5.130 5.130 5.125 0.005 RESID 22 (W): C 174.877 174.877 174.771 0.106 RESID 22 (W): CA 57.067 57.067 56.184 0.883 RESID 22 (W): CB 33.137 33.137 33.084 0.053 RESID 22 (W): H 9.596 9.596 8.915 0.681 RESID 23 (L): N 123.443 123.443 120.875 2.568 RESID 23 (L): HA 5.034 5.034 4.770 0.264 RESID 23 (L): C 177.552 177.552 176.876 0.676 RESID 23 (L): CA 53.427 53.427 54.579 -1.152 RESID 23 (L): CB 43.922 43.922 44.963 -1.041 RESID 23 (L): H 8.834 8.834 9.147 -0.313 RESID 24 (G): N 117.546 117.546 116.963 0.583 RESID 24 (G): C 174.915 174.915 175.117 -0.202 RESID 24 (G): CA 47.220 47.220 45.976 1.244 RESID 24 (G): H 9.401 9.401 8.795 0.606 RESID 25 (E): N 124.565 124.565 115.482 9.083 RESID 25 (E): HA 4.328 4.328 3.913 0.415 RESID 25 (E): C 176.350 176.350 175.472 0.878 RESID 25 (E): CA 56.400 56.400 58.162 -1.762 RESID 25 (E): CB 29.811 29.811 29.518 0.293 RESID 25 (E): H 9.051 9.051 8.894 0.157 RESID 26 (T): N 117.538 117.538 111.229 6.309 RESID 26 (T): HA 4.305 4.305 4.589 -0.284 RESID 26 (T): C 173.226 173.226 173.744 -0.518 RESID 26 (T): CA 62.118 62.118 60.721 1.397 RESID 26 (T): CB 70.399 70.399 70.716 -0.317 RESID 26 (T): H 8.140 8.140 7.574 0.566 RESID 27 (A): N 131.183 131.183 128.226 2.957 RESID 27 (A): HA 4.090 4.090 3.889 0.201 RESID 27 (A): C 177.483 177.483 176.807 0.676 RESID 27 (A): CA 52.434 52.434 52.259 0.175 RESID 27 (A): CB 17.915 17.915 18.793 -0.878 RESID 27 (A): H 8.937 8.937 8.571 0.366 RESID 28 (L): N 124.160 124.160 125.599 -1.439 RESID 28 (L): HA 4.336 4.336 4.314 0.022 RESID 28 (L): C 176.114 176.114 176.131 -0.017 RESID 28 (L): CA 53.606 53.606 54.945 -1.339 RESID 28 (L): CB 43.322 43.322 43.318 0.004 RESID 28 (L): H 8.663 8.663 8.055 0.608 RESID 29 (D): N 124.715 124.715 127.626 -2.911 RESID 29 (D): HA 4.710 4.710 4.781 -0.071 RESID 29 (D): C 174.721 174.721 175.277 -0.556 RESID 29 (D): CA 53.324 53.324 53.781 -0.457 RESID 29 (D): CB 40.336 40.336 40.168 0.168 RESID 29 (D): H 8.690 8.690 8.545 0.145 RESID 30 (L): N 123.472 123.472 120.799 2.673 RESID 30 (L): HA 4.831 4.831 4.858 -0.027 RESID 30 (L): C 177.944 177.944 176.283 1.661 RESID 30 (L): CA 52.937 52.937 53.122 -0.185 RESID 30 (L): CB 43.980 43.980 44.456 -0.476 RESID 30 (L): H 7.969 7.969 7.760 0.209 RESID 31 (T): N 115.969 115.969 111.374 4.595 RESID 31 (T): HA 4.700 4.700 4.417 0.283 RESID 31 (T): C 173.645 173.645 174.880 -1.235 RESID 31 (T): CA 60.704 60.704 60.246 0.458 RESID 31 (T): CB 67.869 67.869 68.758 -0.889 RESID 31 (T): H 8.864 8.864 8.277 0.587 RESID 32 (P): HA 4.280 4.280 4.057 0.223 RESID 32 (P): C 178.657 178.657 178.387 0.270 RESID 32 (P): CA 66.504 66.504 66.103 0.401 RESID 32 (P): CB 31.979 31.979 31.634 0.345 RESID 33 (K): N 116.417 116.417 115.989 0.428 RESID 33 (K): HA 3.924 3.924 3.944 -0.020 RESID 33 (K): C 178.084 178.084 178.758 -0.674 RESID 33 (K): CA 59.665 59.665 59.441 0.224 RESID 33 (K): CB 32.572 32.572 31.458 1.114 RESID 33 (K): H 8.044 8.044 8.581 -0.537 RESID 34 (E): N 118.272 118.272 119.408 -1.136 RESID 34 (E): HA 3.620 3.620 4.005 -0.385 RESID 34 (E): C 178.512 178.512 178.755 -0.243 RESID 34 (E): CA 59.544 59.544 58.963 0.581 RESID 34 (E): CB 30.521 30.521 29.268 1.253 RESID 34 (E): H 7.376 7.376 7.939 -0.563 RESID 35 (Y): N 118.351 118.351 119.931 -1.580 RESID 35 (Y): HA 3.697 3.697 4.114 -0.417 RESID 35 (Y): C 177.597 177.597 176.845 0.752 RESID 35 (Y): CA 62.301 62.301 61.179 1.122 RESID 35 (Y): CB 37.934 37.934 38.082 -0.148 RESID 35 (Y): H 8.950 8.950 7.612 1.338 RESID 36 (A): N 123.913 123.913 122.570 1.343 RESID 36 (A): HA 3.743 3.743 4.149 -0.406 RESID 36 (A): C 180.061 180.061 179.198 0.863 RESID 36 (A): CA 55.413 55.413 54.603 0.810 RESID 36 (A): CB 18.062 18.062 18.407 -0.345 RESID 36 (A): H 8.147 8.147 7.572 0.575 RESID 37 (L): N 116.924 116.924 119.915 -2.991 RESID 37 (L): HA 3.910 3.910 4.292 -0.382 RESID 37 (L): C 177.760 177.760 179.363 -1.603 RESID 37 (L): CA 57.336 57.336 58.083 -0.747 RESID 37 (L): CB 43.043 43.043 41.575 1.468 RESID 37 (L): H 7.651 7.651 7.532 0.119 RESID 38 (L): N 118.232 118.232 119.557 -1.325 RESID 38 (L): HA 3.870 3.870 3.872 -0.002 RESID 38 (L): C 178.524 178.524 177.999 0.525 RESID 38 (L): CA 57.397 57.397 58.124 -0.727 RESID 38 (L): CB 41.129 41.129 41.569 -0.440 RESID 38 (L): H 8.550 8.550 8.657 -0.107 RESID 39 (S): N 113.045 113.045 114.578 -1.533 RESID 39 (S): HA 3.700 3.700 3.886 -0.186 RESID 39 (S): C 175.854 175.854 176.836 -0.982 RESID 39 (S): CA 62.126 62.126 61.138 0.988 RESID 39 (S): CB 68.227 68.227 62.684 5.543 RESID 39 (S): H 8.540 8.540 8.229 0.311 RESID 40 (R): N 121.521 121.521 122.014 -0.493 RESID 40 (R): HA 4.010 4.010 4.257 -0.247 RESID 40 (R): C 178.731 178.731 178.078 0.653 RESID 40 (R): CA 58.311 58.311 57.697 0.614 RESID 40 (R): CB 28.525 28.525 29.657 -1.133 RESID 40 (R): H 7.112 7.112 8.245 -1.133 RESID 41 (L): N 115.939 115.939 119.979 -4.040 RESID 41 (L): HA 3.992 3.992 3.950 0.042 RESID 41 (L): C 180.049 180.049 178.314 1.735 RESID 41 (L): CA 57.836 57.836 57.736 0.100 RESID 41 (L): CB 42.016 42.016 41.714 0.302 RESID 41 (L): H 7.960 7.960 7.424 0.536 RESID 42 (M): N 116.335 116.335 115.527 0.808 RESID 42 (M): HA 3.877 3.877 4.120 -0.243 RESID 42 (M): C 178.748 178.748 179.149 -0.401 RESID 42 (M): CA 59.530 59.530 57.552 1.978 RESID 42 (M): CB 33.449 33.449 32.148 1.302 RESID 42 (M): H 8.825 8.825 7.608 1.217 RESID 43 (M): N 119.000 119.000 118.731 0.269 RESID 43 (M): HA 4.137 4.137 4.184 -0.047 RESID 43 (M): C 176.813 176.813 177.761 -0.948 RESID 43 (M): CA 58.405 58.405 58.508 -0.103 RESID 43 (M): CB 32.382 32.382 32.505 -0.123 RESID 43 (M): H 8.250 8.250 7.505 0.745 RESID 44 (K): N 117.715 117.715 116.988 0.727 RESID 44 (K): HA 4.631 4.631 4.577 0.054 RESID 44 (K): C 175.226 175.226 175.229 -0.003 RESID 44 (K): CA 52.826 52.826 54.787 -1.961 RESID 44 (K): CB 31.471 31.471 31.841 -0.370 RESID 44 (K): H 7.088 7.088 7.475 -0.387 RESID 45 (A): N 122.613 122.613 122.555 0.058 RESID 45 (A): HA 4.319 4.319 4.334 -0.015 RESID 45 (A): C 178.994 178.994 177.524 1.470 RESID 45 (A): CA 54.674 54.674 53.447 1.227 RESID 45 (A): CB 19.397 19.397 17.940 1.457 RESID 45 (A): H 6.952 6.952 7.707 -0.755 RESID 46 (G): N 109.561 109.561 111.709 -2.148 RESID 46 (G): C 173.547 173.547 174.067 -0.520 RESID 46 (G): CA 45.466 45.466 45.141 0.325 RESID 46 (G): H 8.944 8.944 8.345 0.599 RESID 47 (S): N 116.886 116.886 117.210 -0.324 RESID 47 (S): HA 5.130 5.130 5.054 0.076 RESID 47 (S): C 170.481 170.481 171.918 -1.437 RESID 47 (S): CA 55.988 55.988 55.471 0.517 RESID 47 (S): CB 65.098 65.098 64.467 0.631 RESID 47 (S): H 8.759 8.759 7.832 0.927 RESID 48 (P): HA 4.418 4.418 4.824 -0.406 RESID 48 (P): C 175.854 175.854 176.361 -0.507 RESID 48 (P): CA 62.446 62.446 62.728 -0.282 RESID 48 (P): CB 32.909 32.909 31.806 1.103 RESID 49 (V): N 124.173 124.173 124.244 -0.071 RESID 49 (V): HA 4.411 4.411 4.293 0.118 RESID 49 (V): C 175.186 175.186 175.721 -0.535 RESID 49 (V): CA 61.459 61.459 61.332 0.127 RESID 49 (V): CB 33.496 33.496 33.894 -0.398 RESID 49 (V): H 9.235 9.235 8.871 0.364 RESID 50 (H): N 128.035 128.035 125.548 2.487 RESID 50 (H): HA 3.570 3.570 4.313 -0.743 RESID 50 (H): C 177.130 177.130 175.971 1.159 RESID 50 (H): CA 58.453 58.453 55.565 2.889 RESID 50 (H): CB 31.542 31.542 30.642 0.899 RESID 50 (H): H 8.791 8.791 8.848 -0.057 RESID 51 (R): N 125.631 125.631 125.675 -0.044 RESID 51 (R): HA 3.880 3.880 3.871 0.009 RESID 51 (R): C 176.786 176.786 177.390 -0.604 RESID 51 (R): CA 60.079 60.079 59.090 0.989 RESID 51 (R): CB 30.150 30.150 29.702 0.448 RESID 51 (R): H 8.544 8.544 8.484 0.060 RESID 52 (E): N 120.964 120.964 120.200 0.764 RESID 52 (E): HA 4.080 4.080 3.940 0.140 RESID 52 (E): C 179.334 179.334 178.471 0.863 RESID 52 (E): CA 59.769 59.769 58.684 1.085 RESID 52 (E): CB 29.228 29.228 28.939 0.289 RESID 52 (E): H 10.831 10.831 7.366 3.465 RESID 53 (I): N 119.337 119.337 119.448 -0.111 RESID 53 (I): HA 3.871 3.871 3.732 0.139 RESID 53 (I): C 178.080 178.080 178.282 -0.202 RESID 53 (I): CA 63.110 63.110 64.460 -1.350 RESID 53 (I): CB 37.496 37.496 37.743 -0.247 RESID 53 (I): H 7.239 7.239 7.658 -0.419 RESID 54 (L): N 118.502 118.502 119.939 -1.437 RESID 54 (L): HA 4.160 4.160 4.151 0.009 RESID 54 (L): C 178.676 178.676 179.827 -1.151 RESID 54 (L): CA 57.074 57.074 57.559 -0.485 RESID 54 (L): CB 41.323 41.323 41.398 -0.075 RESID 54 (L): H 7.198 7.198 7.265 -0.067 RESID 55 (Y): N 117.114 117.114 120.373 -3.259 RESID 55 (Y): HA 4.135 4.135 4.037 0.098 RESID 55 (Y): C 177.987 177.987 177.253 0.734 RESID 55 (Y): CA 61.137 61.137 61.752 -0.615 RESID 55 (Y): CB 38.107 38.107 38.179 -0.072 RESID 55 (Y): H 8.872 8.872 7.942 0.930 RESID 56 (N): N 116.720 116.720 115.459 1.261 RESID 56 (N): HA 4.485 4.485 4.396 0.089 RESID 56 (N): C 177.439 177.439 176.247 1.192 RESID 56 (N): CA 56.013 56.013 55.630 0.383 RESID 56 (N): CB 38.290 38.290 37.897 0.393 RESID 56 (N): H 7.796 7.796 7.824 -0.028 RESID 57 (D): N 118.532 118.532 119.853 -1.321 RESID 57 (D): HA 4.540 4.540 4.339 0.201 RESID 57 (D): C 177.886 177.886 177.115 0.771 RESID 57 (D): CA 57.086 57.086 56.385 0.701 RESID 57 (D): CB 40.880 40.880 40.793 0.087 RESID 57 (D): H 7.842 7.842 8.130 -0.288 RESID 58 (I): N 109.975 109.975 116.365 -6.390 RESID 58 (I): HA 4.300 4.300 3.796 0.504 RESID 58 (I): C 175.916 175.916 175.642 0.274 RESID 58 (I): CA 61.340 61.340 61.542 -0.202 RESID 58 (I): CB 38.830 38.830 39.090 -0.260 RESID 58 (I): H 7.277 7.277 7.159 0.118 RESID 59 (Y): N 122.761 122.761 120.996 1.765 RESID 59 (Y): HA 4.296 4.296 4.333 -0.037 RESID 59 (Y): C 176.037 176.037 175.132 0.905 RESID 59 (Y): CA 59.170 59.170 56.495 2.675 RESID 59 (Y): CB 38.277 38.277 36.497 1.780 RESID 59 (Y): H 7.788 7.788 8.102 -0.314 RESID 60 (S): N 117.350 117.350 122.211 -4.861 RESID 60 (S): HA 4.292 4.292 3.560 0.732 RESID 60 (S): C 174.206 174.206 173.591 0.615 RESID 60 (S): CA 57.976 57.976 58.495 -0.519 RESID 60 (S): CB 63.884 63.884 61.692 2.192 RESID 60 (S): H 7.721 7.721 8.723 -1.002 RESID 61 (W): N 122.170 122.170 119.439 2.731 RESID 61 (W): HA 4.477 4.477 4.353 0.124 RESID 61 (W): C 175.798 175.798 175.925 -0.127 RESID 61 (W): CA 57.863 57.863 57.059 0.805 RESID 61 (W): CB 28.826 28.826 26.064 2.762 RESID 61 (W): H 7.990 7.990 8.145 -0.155 RESID 62 (D): N 119.118 119.118 120.701 -1.583 RESID 62 (D): HA 4.440 4.440 4.527 -0.087 RESID 62 (D): C 175.559 175.559 177.591 -2.032 RESID 62 (D): CA 53.811 53.811 55.470 -1.659 RESID 62 (D): CB 40.716 40.716 41.264 -0.548 RESID 62 (D): H 7.900 7.900 8.206 -0.306 RESID 63 (N): N 117.586 117.586 117.838 -0.252 RESID 63 (N): HA 4.546 4.546 4.710 -0.164 RESID 63 (N): C 174.737 174.737 175.092 -0.355 RESID 63 (N): CA 53.158 53.158 53.575 -0.417 RESID 63 (N): CB 38.743 38.743 38.590 0.153 RESID 63 (N): H 8.080 8.080 8.590 -0.510 RESID 64 (E): N 121.831 121.831 120.155 1.676 RESID 64 (E): HA 4.580 4.580 4.188 0.393 RESID 64 (E): C 174.706 174.706 174.252 0.454 RESID 64 (E): CA 54.760 54.760 55.669 -0.909 RESID 64 (E): CB 29.829 29.829 29.388 0.441 RESID 64 (E): H 8.224 8.224 8.706 -0.482 RESID 65 (P): HA 4.394 4.394 4.346 0.048 RESID 65 (P): C 177.312 177.312 176.698 0.614 RESID 65 (P): CA 63.824 63.824 63.254 0.570 RESID 65 (P): CB 31.871 31.871 32.101 -0.230 RESID 66 (A): N 122.755 122.755 124.241 -1.486 RESID 66 (A): HA 4.350 4.350 4.235 0.115 RESID 66 (A): C 178.352 178.352 177.786 0.566 RESID 66 (A): CA 52.848 52.848 53.187 -0.339 RESID 66 (A): CB 19.086 19.086 19.713 -0.627 RESID 66 (A): H 8.465 8.465 8.481 -0.016 RESID 67 (T): N 111.079 111.079 109.941 1.138 RESID 67 (T): HA 4.287 4.287 4.255 0.032 RESID 67 (T): C 175.040 175.040 173.164 1.876 RESID 67 (T): CA 62.505 62.505 61.939 0.566 RESID 67 (T): CB 69.187 69.187 69.252 -0.065 RESID 67 (T): H 8.002 8.002 7.472 0.530 RESID 68 (N): N 120.768 120.768 120.865 -0.097 RESID 68 (N): HA 4.979 4.979 4.402 0.577 RESID 68 (N): C 175.250 175.250 173.816 1.434 RESID 68 (N): CA 53.036 53.036 54.080 -1.044 RESID 68 (N): CB 38.678 38.678 38.217 0.461 RESID 68 (N): H 8.280 8.280 8.908 -0.628 RESID 69 (T): N 112.288 112.288 111.769 0.519 RESID 69 (T): HA 4.480 4.480 4.337 0.143 RESID 69 (T): C 175.830 175.830 175.213 0.617 RESID 69 (T): CA 62.328 62.328 62.771 -0.443 RESID 69 (T): CB 69.927 69.927 68.851 1.076 RESID 69 (T): H 7.691 7.691 7.608 0.083 RESID 70 (L): N 123.384 123.384 121.114 2.270 RESID 70 (L): HA 4.080 4.080 4.248 -0.168 RESID 70 (L): C 177.457 177.457 178.197 -0.740 RESID 70 (L): CA 58.608 58.608 57.868 0.740 RESID 70 (L): CB 41.494 41.494 40.664 0.830 RESID 70 (L): H 8.843 8.843 8.004 0.839 RESID 71 (E): N 116.878 116.878 119.381 -2.503 RESID 71 (E): HA 3.705 3.705 4.044 -0.339 RESID 71 (E): C 179.305 179.305 179.139 0.166 RESID 71 (E): CA 61.171 61.171 59.419 1.752 RESID 71 (E): CB 28.828 28.828 28.984 -0.156 RESID 71 (E): H 8.652 8.652 8.684 -0.032 RESID 72 (V): N 121.419 121.419 119.192 2.227 RESID 72 (V): HA 3.685 3.685 3.726 -0.041 RESID 72 (V): C 177.680 177.680 178.035 -0.355 RESID 72 (V): CA 66.111 66.111 66.255 -0.144 RESID 72 (V): CB 31.467 31.467 31.799 -0.332 RESID 72 (V): H 7.559 7.559 7.378 0.181 RESID 73 (H): N 118.272 118.272 119.101 -0.829 RESID 73 (H): HA 4.460 4.460 4.278 0.182 RESID 73 (H): C 178.616 178.616 177.930 0.686 RESID 73 (H): CA 60.206 60.206 60.395 -0.189 RESID 73 (H): CB 31.269 31.269 29.153 2.116 RESID 73 (H): H 7.420 7.420 7.850 -0.430 RESID 74 (I): N 118.940 118.940 119.828 -0.888 RESID 74 (I): HA 3.570 3.570 3.638 -0.068 RESID 74 (I): C 177.819 177.819 177.432 0.387 RESID 74 (I): CA 61.943 61.943 65.406 -3.463 RESID 74 (I): CB 34.275 34.275 37.694 -3.419 RESID 74 (I): H 8.515 8.515 7.825 0.690 RESID 75 (H): N 120.484 120.484 120.083 0.401 RESID 75 (H): HA 4.270 4.270 4.167 0.103 RESID 75 (H): C 177.445 177.445 177.434 0.011 RESID 75 (H): CA 60.116 60.116 60.669 -0.553 RESID 75 (H): CB 28.812 28.812 29.869 -1.058 RESID 75 (H): H 8.189 8.189 8.050 0.139 RESID 76 (N): N 119.098 119.098 117.626 1.472 RESID 76 (N): HA 4.389 4.389 4.545 -0.156 RESID 76 (N): C 178.615 178.615 177.762 0.853 RESID 76 (N): CA 55.505 55.505 55.746 -0.241 RESID 76 (N): CB 37.309 37.309 38.268 -0.959 RESID 76 (N): H 8.456 8.456 8.112 0.344 RESID 77 (L): N 120.517 120.517 122.663 -2.146 RESID 77 (L): HA 3.951 3.951 4.375 -0.424 RESID 77 (L): C 178.945 178.945 178.345 0.600 RESID 77 (L): CA 57.996 57.996 57.602 0.394 RESID 77 (L): CB 43.106 43.106 41.619 1.487 RESID 77 (L): H 8.579 8.579 8.393 0.186 RESID 78 (R): N 119.521 119.521 119.905 -0.384 RESID 78 (R): HA 3.660 3.660 3.795 -0.135 RESID 78 (R): C 178.766 178.766 178.365 0.401 RESID 78 (R): CA 59.435 59.435 59.880 -0.445 RESID 78 (R): CB 30.834 30.834 30.030 0.804 RESID 78 (R): H 8.687 8.687 8.788 -0.101 RESID 79 (E): N 116.882 116.882 116.300 0.582 RESID 79 (E): HA 3.929 3.929 4.070 -0.141 RESID 79 (E): C 178.226 178.226 178.614 -0.388 RESID 79 (E): CA 58.666 58.666 58.656 0.010 RESID 79 (E): CB 29.551 29.551 29.052 0.499 RESID 79 (E): H 7.717 7.717 7.701 0.016 RESID 80 (K): N 116.574 116.574 117.848 -1.274 RESID 80 (K): HA 4.252 4.252 4.120 0.132 RESID 80 (K): C 178.413 178.413 178.892 -0.479 RESID 80 (K): CA 59.061 59.061 58.354 0.707 RESID 80 (K): CB 34.438 34.438 32.965 1.473 RESID 80 (K): H 7.419 7.419 7.640 -0.221 RESID 81 (I): N 108.393 108.393 111.932 -3.539 RESID 81 (I): HA 4.684 4.684 3.964 0.720 RESID 81 (I): C 174.986 174.986 176.504 -1.518 RESID 81 (I): CA 61.146 61.146 61.786 -0.640 RESID 81 (I): CB 39.212 39.212 38.311 0.901 RESID 81 (I): H 8.162 8.162 7.686 0.476 RESID 82 (G): N 113.636 113.636 109.712 3.924 RESID 82 (G): C 175.419 175.419 175.049 0.370 RESID 82 (G): CA 44.856 44.856 44.894 -0.038 RESID 82 (G): H 7.852 7.852 7.834 0.018 RESID 83 (K): N 125.732 125.732 121.831 3.901 RESID 83 (K): HA 3.730 3.730 3.924 -0.194 RESID 83 (K): C 178.177 178.177 178.268 -0.091 RESID 83 (K): CA 59.922 59.922 59.022 0.900 RESID 83 (K): CB 32.366 32.366 31.760 0.606 RESID 83 (K): H 8.511 8.511 7.980 0.531 RESID 84 (S): N 110.852 110.852 116.788 -5.936 RESID 84 (S): HA 4.346 4.346 4.206 0.140 RESID 84 (S): C 175.008 175.008 175.780 -0.772 RESID 84 (S): CA 58.935 58.935 60.918 -1.983 RESID 84 (S): CB 63.140 63.140 62.537 0.603 RESID 84 (S): H 8.438 8.438 8.207 0.231 RESID 85 (R): N 118.561 118.561 120.096 -1.535 RESID 85 (R): HA 4.230 4.230 4.420 -0.190 RESID 85 (R): C 176.208 176.208 174.891 1.317 RESID 85 (R): CA 57.156 57.156 55.694 1.462 RESID 85 (R): CB 30.388 30.388 30.214 0.174 RESID 85 (R): H 7.656 7.656 7.781 -0.125 RESID 86 (I): N 113.200 113.200 117.446 -4.246 RESID 86 (I): HA 4.895 4.895 4.310 0.585 RESID 86 (I): C 175.573 175.573 174.741 0.832 RESID 86 (I): CA 59.461 59.461 60.123 -0.662 RESID 86 (I): CB 39.188 39.188 42.184 -2.996 RESID 86 (I): H 6.880 6.880 7.822 -0.942 RESID 87 (R): N 128.727 128.727 122.809 5.918 RESID 87 (R): HA 4.797 4.797 4.773 0.024 RESID 87 (R): C 176.501 176.501 174.739 1.762 RESID 87 (R): CA 53.664 53.664 54.896 -1.232 RESID 87 (R): CB 32.011 32.011 34.041 -2.030 RESID 87 (R): H 9.786 9.786 8.326 1.460 RESID 88 (T): N 122.821 122.821 116.357 6.464 RESID 88 (T): HA 4.138 4.138 4.115 0.023 RESID 88 (T): C 173.802 173.802 174.424 -0.622 RESID 88 (T): CA 63.514 63.514 60.926 2.588 RESID 88 (T): CB 68.908 68.908 69.638 -0.730 RESID 88 (T): H 9.421 9.421 8.340 1.081 RESID 89 (V): N 130.400 130.400 125.212 5.188 RESID 89 (V): HA 4.180 4.180 4.163 0.017 RESID 89 (V): CA 61.378 61.378 61.344 0.034 RESID 89 (V): CB 30.886 30.886 32.332 -1.446 RESID 89 (V): H 8.400 8.400 8.172 0.228 RESID 91 (G): C 173.530 173.530 173.858 -0.328 RESID 91 (G): CA 45.525 45.525 45.955 -0.429 RESID 92 (F): N 119.601 119.601 119.327 0.274 RESID 92 (F): HA 4.441 4.441 4.695 -0.254 RESID 92 (F): C 174.744 174.744 174.382 0.362 RESID 92 (F): CA 60.054 60.054 58.678 1.377 RESID 92 (F): CB 43.433 43.433 40.380 3.053 RESID 92 (F): H 8.332 8.332 7.707 0.625 RESID 93 (G): N 105.445 105.445 106.087 -0.642 RESID 93 (G): C 171.776 171.776 172.777 -1.001 RESID 93 (G): CA 46.715 46.715 44.024 2.691 RESID 93 (G): H 8.377 8.377 7.730 0.647 RESID 94 (Y): N 122.471 122.471 116.362 6.109 RESID 94 (Y): HA 5.430 5.430 4.765 0.665 RESID 94 (Y): C 172.889 172.889 173.999 -1.110 RESID 94 (Y): CA 57.369 57.369 57.829 -0.460 RESID 94 (Y): CB 44.052 44.052 43.927 0.125 RESID 94 (Y): H 8.475 8.475 8.096 0.379 RESID 95 (M): N 118.643 118.643 120.245 -1.602 RESID 95 (M): HA 4.890 4.890 4.859 0.031 RESID 95 (M): C 173.438 173.438 173.666 -0.228 RESID 95 (M): CA 54.125 54.125 54.796 -0.671 RESID 95 (M): CB 39.364 39.364 36.626 2.738 RESID 95 (M): H 8.936 8.936 8.432 0.504 RESID 96 (L): N 130.194 130.194 126.283 3.911 RESID 96 (L): HA 5.080 5.080 4.469 0.611 RESID 96 (L): C 174.912 174.912 176.469 -1.557 RESID 96 (L): CA 53.482 53.482 54.157 -0.675 RESID 96 (L): CB 43.756 43.756 42.528 1.228 RESID 96 (L): H 9.848 9.848 8.796 1.052 RESID 97 (A): N 131.168 131.168 126.003 5.165 RESID 97 (A): HA 4.336 4.336 4.116 0.220 RESID 97 (A): C 176.560 176.560 177.694 -1.134 RESID 97 (A): CA 51.895 51.895 52.708 -0.813 RESID 97 (A): CB 20.011 20.011 19.145 0.866 RESID 97 (A): H 8.681 8.681 8.636 0.045 RESID 98 (N): N 118.268 118.268 124.887 -6.619 RESID 98 (N): HA 4.680 4.680 4.499 0.181 RESID 98 (N): C 174.939 174.939 175.051 -0.112 RESID 98 (N): CA 52.429 52.429 53.267 -0.837 RESID 98 (N): CB 38.912 38.912 37.602 1.310 RESID 98 (N): H 8.654 8.654 8.683 -0.029 RESID 99 (N): N 117.488 117.488 117.956 -0.468 RESID 99 (N): HA 4.800 4.800 4.369 0.431 RESID 99 (N): C 174.744 174.744 175.050 -0.306 RESID 99 (N): CA 53.048 53.048 54.017 -0.969 RESID 99 (N): CB 39.039 39.039 37.985 1.054 RESID 99 (N): H 8.131 8.131 8.785 -0.654 RESID 100 (I): N 118.881 118.881 116.042 2.839 RESID 100 (I): HA 4.240 4.240 3.925 0.315 RESID 100 (I): C 175.769 175.769 176.353 -0.584 RESID 100 (I): CA 61.004 61.004 62.407 -1.403 RESID 100 (I): CB 38.679 38.679 37.105 1.574 RESID 100 (I): H 8.139 8.139 8.259 -0.120 RESID 101 (D): N 123.516 123.516 118.760 4.756 RESID 101 (D): HA 4.720 4.720 4.404 0.316 RESID 101 (D): C 176.210 176.210 176.530 -0.320 RESID 101 (D): CA 54.513 54.513 55.341 -0.828 RESID 101 (D): CB 41.221 41.221 40.952 0.269 RESID 101 (D): H 8.426 8.426 8.196 0.230 RESID 102 (T): N 113.358 113.358 113.978 -0.620 RESID 102 (T): HA 4.360 4.360 4.280 0.080 RESID 102 (T): C 173.733 173.733 174.640 -0.907 RESID 102 (T): CA 61.477 61.477 62.238 -0.761 RESID 102 (T): CB 69.788 69.788 69.616 0.172 RESID 102 (T): H 8.045 8.045 7.467 0.578 N HA C CA CB H RESID 3 (G): 5.333 ----- 0.032 -0.203 ----- 0.142 RESID 4 (D): 1.835 0.333 0.098 -0.153 0.809 0.612 RESID 5 (N): -2.369 -0.012 1.059 0.401 -1.832 0.185 RESID 6 (E): -0.479 0.101 1.307 -0.336 -0.366 -0.249 RESID 7 (I): 7.911 -0.202 0.547 0.157 -0.535 0.050 RESID 8 (S): 2.915 0.064 0.999 -0.504 -0.850 0.359 RESID 9 (V): 2.261 -0.200 0.582 -0.012 1.374 0.011 RESID 10 (G): 0.054 ----- -0.078 0.975 ----- 0.484 RESID 11 (N): 1.811 -0.315 0.582 0.402 -1.872 0.009 RESID 12 (L): 1.946 0.271 0.207 0.177 1.230 0.898 RESID 13 (R): -0.062 0.319 -0.884 0.053 1.042 0.812 RESID 14 (L): -0.261 0.328 0.389 -0.214 0.208 0.016 RESID 15 (N): -1.110 0.143 -0.289 0.048 1.045 0.500 RESID 16 (V): -1.778 0.079 1.213 -0.931 0.883 0.366 RESID 17 (T): 4.017 0.269 -0.266 0.611 -0.301 0.513 RESID 18 (R): -0.614 -0.148 -0.924 -0.347 0.555 -0.310 RESID 19 (R): 1.035 0.478 0.024 -0.296 -0.355 -0.134 RESID 20 (L): -0.049 -0.044 0.525 -0.626 0.673 -0.354 RESID 21 (V): 2.621 0.052 -0.993 -0.566 0.130 0.270 RESID 22 (W): -0.145 0.005 0.106 0.883 0.053 0.681 RESID 23 (L): 2.568 0.264 0.676 -1.152 -1.041 -0.313 RESID 24 (G): 0.583 ----- -0.202 1.244 ----- 0.606 RESID 25 (E): 9.083 0.415 0.878 -1.762 0.293 0.157 RESID 26 (T): 6.309 -0.284 -0.518 1.397 -0.317 0.566 RESID 27 (A): 2.957 0.201 0.676 0.175 -0.878 0.366 RESID 28 (L): -1.439 0.022 -0.017 -1.339 0.004 0.608 RESID 29 (D): -2.911 -0.071 -0.556 -0.457 0.168 0.145 RESID 30 (L): 2.673 -0.027 1.661 -0.185 -0.476 0.209 RESID 31 (T): 4.595 0.283 -1.235 0.458 -0.889 0.587 RESID 32 (P): ----- 0.223 0.270 0.401 0.345 ----- RESID 33 (K): 0.428 -0.020 -0.674 0.224 1.114 -0.537 RESID 34 (E): -1.136 -0.385 -0.243 0.581 1.253 -0.563 RESID 35 (Y): -1.580 -0.417 0.752 1.122 -0.148 1.338 RESID 36 (A): 1.343 -0.406 0.863 0.810 -0.345 0.575 RESID 37 (L): -2.991 -0.382 -1.603 -0.747 1.468 0.119 RESID 38 (L): -1.325 -0.002 0.525 -0.727 -0.440 -0.107 RESID 39 (S): -1.533 -0.186 -0.982 0.988 5.543 0.311 RESID 40 (R): -0.493 -0.247 0.653 0.614 -1.133 -1.133 RESID 41 (L): -4.040 0.042 1.735 0.100 0.302 0.536 RESID 42 (M): 0.808 -0.243 -0.401 1.978 1.302 1.217 RESID 43 (M): 0.269 -0.047 -0.948 -0.103 -0.123 0.745 RESID 44 (K): 0.727 0.054 -0.003 -1.961 -0.370 -0.387 RESID 45 (A): 0.058 -0.015 1.470 1.227 1.457 -0.755 RESID 46 (G): -2.148 ----- -0.520 0.325 ----- 0.599 RESID 47 (S): -0.324 0.076 -1.437 0.517 0.631 0.927 RESID 48 (P): ----- -0.406 -0.507 -0.282 1.103 ----- RESID 49 (V): -0.071 0.118 -0.535 0.127 -0.398 0.364 RESID 50 (H): 2.487 -0.743 1.159 2.889 0.899 -0.057 RESID 51 (R): -0.044 0.009 -0.604 0.989 0.448 0.060 RESID 52 (E): 0.764 0.140 0.863 1.085 0.289 3.465 RESID 53 (I): -0.111 0.139 -0.202 -1.350 -0.247 -0.419 RESID 54 (L): -1.437 0.009 -1.151 -0.485 -0.075 -0.067 RESID 55 (Y): -3.259 0.098 0.734 -0.615 -0.072 0.930 RESID 56 (N): 1.261 0.089 1.192 0.383 0.393 -0.028 RESID 57 (D): -1.321 0.201 0.771 0.701 0.087 -0.288 RESID 58 (I): -6.390 0.504 0.274 -0.202 -0.260 0.118 RESID 59 (Y): 1.765 -0.037 0.905 2.675 1.780 -0.314 RESID 60 (S): -4.861 0.732 0.615 -0.519 2.192 -1.002 RESID 61 (W): 2.731 0.124 -0.127 0.805 2.762 -0.155 RESID 62 (D): -1.583 -0.087 -2.032 -1.659 -0.548 -0.306 RESID 63 (N): -0.252 -0.164 -0.355 -0.417 0.153 -0.510 RESID 64 (E): 1.676 0.393 0.454 -0.909 0.441 -0.482 RESID 65 (P): ----- 0.048 0.614 0.570 -0.230 ----- RESID 66 (A): -1.486 0.115 0.566 -0.339 -0.627 -0.016 RESID 67 (T): 1.138 0.032 1.876 0.566 -0.065 0.530 RESID 68 (N): -0.097 0.577 1.434 -1.044 0.461 -0.628 RESID 69 (T): 0.519 0.143 0.617 -0.443 1.076 0.083 RESID 70 (L): 2.270 -0.168 -0.740 0.740 0.830 0.839 RESID 71 (E): -2.503 -0.339 0.166 1.752 -0.156 -0.032 RESID 72 (V): 2.227 -0.041 -0.355 -0.144 -0.332 0.181 RESID 73 (H): -0.829 0.182 0.686 -0.189 2.116 -0.430 RESID 74 (I): -0.888 -0.068 0.387 -3.463 -3.419 0.690 RESID 75 (H): 0.401 0.103 0.011 -0.553 -1.058 0.139 RESID 76 (N): 1.472 -0.156 0.853 -0.241 -0.959 0.344 RESID 77 (L): -2.146 -0.424 0.600 0.394 1.487 0.186 RESID 78 (R): -0.384 -0.135 0.401 -0.445 0.804 -0.101 RESID 79 (E): 0.582 -0.141 -0.388 0.010 0.499 0.016 RESID 80 (K): -1.274 0.132 -0.479 0.707 1.473 -0.221 RESID 81 (I): -3.539 0.720 -1.518 -0.640 0.901 0.476 RESID 82 (G): 3.924 ----- 0.370 -0.038 ----- 0.018 RESID 83 (K): 3.901 -0.194 -0.091 0.900 0.606 0.531 RESID 84 (S): -5.936 0.140 -0.772 -1.983 0.603 0.231 RESID 85 (R): -1.535 -0.190 1.317 1.462 0.174 -0.125 RESID 86 (I): -4.246 0.585 0.832 -0.662 -2.996 -0.942 RESID 87 (R): 5.918 0.024 1.762 -1.232 -2.030 1.460 RESID 88 (T): 6.464 0.023 -0.622 2.588 -0.730 1.081 RESID 89 (V): 5.188 0.017 ----- 0.034 -1.446 0.228 RESID 91 (G): ----- ----- -0.328 -0.429 ----- ----- RESID 92 (F): 0.274 -0.254 0.362 1.377 3.053 0.625 RESID 93 (G): -0.642 ----- -1.001 2.691 ----- 0.647 RESID 94 (Y): 6.109 0.665 -1.110 -0.460 0.125 0.379 RESID 95 (M): -1.602 0.031 -0.228 -0.671 2.738 0.504 RESID 96 (L): 3.911 0.611 -1.557 -0.675 1.228 1.052 RESID 97 (A): 5.165 0.220 -1.134 -0.813 0.866 0.045 RESID 98 (N): -6.619 0.181 -0.112 -0.837 1.310 -0.029 RESID 99 (N): -0.468 0.431 -0.306 -0.969 1.054 -0.654 RESID 100 (I): 2.839 0.315 -0.584 -1.403 1.574 -0.120 RESID 101 (D): 4.756 0.316 -0.320 -0.828 0.269 0.230 RESID 102 (T): -0.620 0.080 -0.907 -0.761 0.172 0.578 DATA CS_STAT_INFO N RMS: 2.997 ppm Count: 96 Average Difference: -0.539 +/- 2.964 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 107 Average Difference: -0.090 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 99 Average Difference: -0.074 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 100 Average Difference: -0.010 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 93 Average Difference: -0.317 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 96 Average Difference: -0.203 +/- 0.609 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 121.936 0.054 RESID 2 (Q): HA 4.337 4.337 4.477 -0.140 RESID 2 (Q): C 176.320 176.320 175.923 0.397 RESID 2 (Q): CA 56.295 56.295 55.710 0.585 RESID 2 (Q): CB 29.270 29.270 29.182 0.088 RESID 2 (Q): H 8.705 8.705 8.965 -0.260 RESID 3 (G): N 110.481 110.481 109.798 0.683 RESID 3 (G): C 174.116 174.116 173.899 0.217 RESID 3 (G): CA 45.115 45.115 45.163 -0.048 RESID 3 (G): H 8.540 8.540 8.264 0.276 RESID 4 (D): N 120.750 120.750 118.310 2.440 RESID 4 (D): HA 4.641 4.641 4.405 0.236 RESID 4 (D): C 175.974 175.974 175.482 0.492 RESID 4 (D): CA 54.456 54.456 53.716 0.740 RESID 4 (D): CB 41.190 41.190 41.520 -0.330 RESID 4 (D): H 8.251 8.251 8.051 0.200 RESID 5 (N): N 118.421 118.421 119.555 -1.134 RESID 5 (N): HA 4.761 4.761 4.830 -0.069 RESID 5 (N): C 174.017 174.017 172.682 1.335 RESID 5 (N): CA 53.354 53.354 53.274 0.080 RESID 5 (N): CB 38.936 38.936 40.114 -1.178 RESID 5 (N): H 8.513 8.513 8.626 -0.113 RESID 6 (E): N 120.905 120.905 120.008 0.897 RESID 6 (E): HA 5.472 5.472 4.836 0.636 RESID 6 (E): C 175.808 175.808 173.974 1.834 RESID 6 (E): CA 55.095 55.095 55.489 -0.394 RESID 6 (E): CB 33.013 33.013 33.141 -0.128 RESID 6 (E): H 8.116 8.116 8.078 0.038 RESID 7 (I): N 122.567 122.567 114.922 7.645 RESID 7 (I): HA 4.534 4.534 4.756 -0.222 RESID 7 (I): C 174.653 174.653 174.114 0.539 RESID 7 (I): CA 60.113 60.113 59.798 0.315 RESID 7 (I): CB 41.342 41.342 41.649 -0.307 RESID 7 (I): H 8.966 8.966 8.686 0.280 RESID 8 (S): N 120.446 120.446 117.732 2.714 RESID 8 (S): HA 5.536 5.536 5.511 0.025 RESID 8 (S): C 174.082 174.082 173.713 0.369 RESID 8 (S): CA 57.050 57.050 57.178 -0.128 RESID 8 (S): CB 65.470 65.470 65.750 -0.280 RESID 8 (S): H 8.773 8.773 8.387 0.386 RESID 9 (V): N 124.896 124.896 123.596 1.300 RESID 9 (V): HA 4.190 4.190 4.350 -0.160 RESID 9 (V): C 176.141 176.141 176.250 -0.109 RESID 9 (V): CA 61.298 61.298 61.519 -0.221 RESID 9 (V): CB 33.763 33.763 32.232 1.531 RESID 9 (V): H 8.874 8.874 8.896 -0.022 RESID 10 (G): N 117.992 117.992 117.198 0.794 RESID 10 (G): C 174.785 174.785 174.089 0.696 RESID 10 (G): CA 47.330 47.330 46.953 0.378 RESID 10 (G): H 9.114 9.114 8.825 0.289 RESID 11 (N): N 124.908 124.908 121.575 3.333 RESID 11 (N): HA 4.688 4.688 4.852 -0.164 RESID 11 (N): C 174.765 174.765 175.056 -0.291 RESID 11 (N): CA 52.878 52.878 52.646 0.232 RESID 11 (N): CB 37.277 37.277 39.076 -1.799 RESID 11 (N): H 8.609 8.609 8.383 0.226 RESID 12 (L): N 123.550 123.550 123.316 0.234 RESID 12 (L): HA 5.415 5.415 5.062 0.353 RESID 12 (L): C 175.653 175.653 176.072 -0.419 RESID 12 (L): CA 53.937 53.937 54.574 -0.637 RESID 12 (L): CB 44.438 44.438 42.597 1.841 RESID 12 (L): H 8.256 8.256 7.582 0.674 RESID 13 (R): N 124.719 124.719 124.808 -0.089 RESID 13 (R): HA 5.227 5.227 4.883 0.344 RESID 13 (R): C 173.394 173.394 175.053 -1.659 RESID 13 (R): CA 55.017 55.017 55.322 -0.305 RESID 13 (R): CB 34.507 34.507 31.721 2.786 RESID 13 (R): H 9.169 9.169 8.307 0.862 RESID 14 (L): N 127.743 127.743 125.979 1.764 RESID 14 (L): HA 5.316 5.316 4.718 0.598 RESID 14 (L): C 174.807 174.807 175.700 -0.893 RESID 14 (L): CA 53.816 53.816 54.248 -0.432 RESID 14 (L): CB 45.806 45.806 43.933 1.873 RESID 14 (L): H 9.394 9.394 9.167 0.227 RESID 15 (N): N 125.577 125.577 122.294 3.283 RESID 15 (N): HA 5.407 5.407 5.249 0.158 RESID 15 (N): C 175.621 175.621 175.899 -0.278 RESID 15 (N): CA 52.044 52.044 52.642 -0.598 RESID 15 (N): CB 40.067 40.067 39.681 0.386 RESID 15 (N): H 9.520 9.520 8.405 1.115 RESID 16 (V): N 123.478 123.478 125.549 -2.071 RESID 16 (V): HA 4.080 4.080 3.838 0.242 RESID 16 (V): C 177.902 177.902 177.159 0.743 RESID 16 (V): CA 64.414 64.414 65.822 -1.408 RESID 16 (V): CB 32.204 32.204 32.017 0.187 RESID 16 (V): H 8.759 8.759 8.377 0.382 RESID 17 (T): N 117.004 117.004 115.559 1.445 RESID 17 (T): HA 4.340 4.340 4.052 0.288 RESID 17 (T): C 176.177 176.177 176.154 0.023 RESID 17 (T): CA 65.922 65.922 65.268 0.654 RESID 17 (T): CB 68.899 68.899 69.115 -0.216 RESID 17 (T): H 8.045 8.045 7.734 0.311 RESID 18 (R): N 117.565 117.565 118.411 -0.846 RESID 18 (R): HA 4.198 4.198 4.412 -0.214 RESID 18 (R): C 174.802 174.802 175.435 -0.633 RESID 18 (R): CA 55.605 55.605 55.644 -0.039 RESID 18 (R): CB 31.225 31.225 31.036 0.189 RESID 18 (R): H 8.035 8.035 8.253 -0.218 RESID 19 (R): N 117.471 117.471 120.080 -2.609 RESID 19 (R): HA 3.914 3.914 3.343 0.571 RESID 19 (R): C 174.359 174.359 174.021 0.338 RESID 19 (R): CA 56.487 56.487 56.778 -0.291 RESID 19 (R): CB 26.248 26.248 27.680 -1.432 RESID 19 (R): H 7.877 7.877 7.920 -0.043 RESID 20 (L): N 118.701 118.701 122.589 -3.888 RESID 20 (L): HA 4.530 4.530 4.374 0.156 RESID 20 (L): C 174.619 174.619 173.581 1.038 RESID 20 (L): CA 52.854 52.854 54.287 -1.433 RESID 20 (L): CB 47.247 47.247 45.989 1.258 RESID 20 (L): H 7.565 7.565 7.724 -0.159 RESID 21 (V): N 120.636 120.636 122.135 -1.499 RESID 21 (V): HA 5.197 5.197 4.916 0.281 RESID 21 (V): C 174.036 174.036 174.868 -0.832 RESID 21 (V): CA 59.871 59.871 60.258 -0.388 RESID 21 (V): CB 34.448 34.448 34.247 0.201 RESID 21 (V): H 8.466 8.466 8.386 0.080 RESID 22 (W): N 126.709 126.709 126.684 0.025 RESID 22 (W): HA 5.130 5.130 5.201 -0.071 RESID 22 (W): C 174.877 174.877 174.894 -0.017 RESID 22 (W): CA 57.067 57.067 56.192 0.875 RESID 22 (W): CB 33.137 33.137 31.903 1.234 RESID 22 (W): H 9.596 9.596 8.728 0.868 RESID 23 (L): N 123.443 123.443 125.762 -2.319 RESID 23 (L): HA 5.034 5.034 4.611 0.423 RESID 23 (L): C 177.552 177.552 177.206 0.346 RESID 23 (L): CA 53.427 53.427 53.425 0.002 RESID 23 (L): CB 43.922 43.922 43.114 0.808 RESID 23 (L): H 8.834 8.834 9.270 -0.436 RESID 24 (G): N 117.546 117.546 117.295 0.251 RESID 24 (G): C 174.915 174.915 175.115 -0.200 RESID 24 (G): CA 47.220 47.220 45.759 1.461 RESID 24 (G): H 9.401 9.401 8.669 0.732 RESID 25 (E): N 124.565 124.565 115.218 9.347 RESID 25 (E): HA 4.328 4.328 3.944 0.384 RESID 25 (E): C 176.350 176.350 175.367 0.983 RESID 25 (E): CA 56.400 56.400 57.930 -1.530 RESID 25 (E): CB 29.811 29.811 29.509 0.302 RESID 25 (E): H 9.051 9.051 8.731 0.320 RESID 26 (T): N 117.538 117.538 111.427 6.111 RESID 26 (T): HA 4.305 4.305 4.633 -0.328 RESID 26 (T): C 173.226 173.226 173.727 -0.501 RESID 26 (T): CA 62.118 62.118 61.011 1.107 RESID 26 (T): CB 70.399 70.399 70.691 -0.292 RESID 26 (T): H 8.140 8.140 7.658 0.482 RESID 27 (A): N 131.183 131.183 128.977 2.206 RESID 27 (A): HA 4.090 4.090 3.995 0.095 RESID 27 (A): C 177.483 177.483 176.830 0.653 RESID 27 (A): CA 52.434 52.434 52.207 0.227 RESID 27 (A): CB 17.915 17.915 18.741 -0.826 RESID 27 (A): H 8.937 8.937 8.672 0.265 RESID 28 (L): N 124.160 124.160 125.801 -1.641 RESID 28 (L): HA 4.336 4.336 4.406 -0.070 RESID 28 (L): C 176.114 176.114 176.346 -0.232 RESID 28 (L): CA 53.606 53.606 54.553 -0.947 RESID 28 (L): CB 43.322 43.322 44.118 -0.796 RESID 28 (L): H 8.663 8.663 7.783 0.880 RESID 29 (D): N 124.715 124.715 125.670 -0.955 RESID 29 (D): HA 4.710 4.710 4.696 0.014 RESID 29 (D): C 174.721 174.721 175.022 -0.301 RESID 29 (D): CA 53.324 53.324 53.447 -0.123 RESID 29 (D): CB 40.336 40.336 39.912 0.424 RESID 29 (D): H 8.690 8.690 8.492 0.199 RESID 30 (L): N 123.472 123.472 119.226 4.246 RESID 30 (L): HA 4.831 4.831 4.964 -0.133 RESID 30 (L): C 177.944 177.944 176.199 1.745 RESID 30 (L): CA 52.937 52.937 52.837 0.100 RESID 30 (L): CB 43.980 43.980 44.501 -0.521 RESID 30 (L): H 7.969 7.969 7.858 0.111 RESID 31 (T): N 115.969 115.969 112.827 3.142 RESID 31 (T): HA 4.700 4.700 4.358 0.342 RESID 31 (T): C 173.645 173.645 174.847 -1.202 RESID 31 (T): CA 60.704 60.704 60.944 -0.240 RESID 31 (T): CB 67.869 67.869 68.467 -0.598 RESID 31 (T): H 8.864 8.864 8.529 0.335 RESID 32 (P): HA 4.280 4.280 4.267 0.013 RESID 32 (P): C 178.657 178.657 178.781 -0.124 RESID 32 (P): CA 66.504 66.504 65.770 0.734 RESID 32 (P): CB 31.979 31.979 31.956 0.023 RESID 33 (K): N 116.417 116.417 117.591 -1.174 RESID 33 (K): HA 3.924 3.924 4.024 -0.100 RESID 33 (K): C 178.084 178.084 179.041 -0.957 RESID 33 (K): CA 59.665 59.665 59.933 -0.268 RESID 33 (K): CB 32.572 32.572 31.924 0.648 RESID 33 (K): H 8.044 8.044 8.499 -0.455 RESID 34 (E): N 118.272 118.272 119.345 -1.073 RESID 34 (E): HA 3.620 3.620 4.017 -0.397 RESID 34 (E): C 178.512 178.512 178.538 -0.026 RESID 34 (E): CA 59.544 59.544 59.231 0.313 RESID 34 (E): CB 30.521 30.521 29.471 1.050 RESID 34 (E): H 7.376 7.376 8.066 -0.690 RESID 35 (Y): N 118.351 118.351 120.081 -1.730 RESID 35 (Y): HA 3.697 3.697 4.055 -0.358 RESID 35 (Y): C 177.597 177.597 176.588 1.009 RESID 35 (Y): CA 62.301 62.301 61.264 1.037 RESID 35 (Y): CB 37.934 37.934 38.233 -0.300 RESID 35 (Y): H 8.950 8.950 7.822 1.128 RESID 36 (A): N 123.913 123.913 122.282 1.631 RESID 36 (A): HA 3.743 3.743 4.136 -0.393 RESID 36 (A): C 180.061 180.061 179.249 0.812 RESID 36 (A): CA 55.413 55.413 54.688 0.725 RESID 36 (A): CB 18.062 18.062 18.357 -0.295 RESID 36 (A): H 8.147 8.147 7.662 0.485 RESID 37 (L): N 116.924 116.924 120.044 -3.120 RESID 37 (L): HA 3.910 3.910 4.264 -0.354 RESID 37 (L): C 177.760 177.760 179.293 -1.533 RESID 37 (L): CA 57.336 57.336 57.922 -0.586 RESID 37 (L): CB 43.043 43.043 41.377 1.666 RESID 37 (L): H 7.651 7.651 7.497 0.154 RESID 38 (L): N 118.232 118.232 120.085 -1.853 RESID 38 (L): HA 3.870 3.870 3.750 0.120 RESID 38 (L): C 178.524 178.524 178.175 0.349 RESID 38 (L): CA 57.397 57.397 58.485 -1.088 RESID 38 (L): CB 41.129 41.129 41.289 -0.160 RESID 38 (L): H 8.550 8.550 8.549 0.001 RESID 39 (S): N 113.045 113.045 114.505 -1.460 RESID 39 (S): HA 3.700 3.700 4.008 -0.308 RESID 39 (S): C 175.854 175.854 176.769 -0.915 RESID 39 (S): CA 62.126 62.126 61.925 0.201 RESID 39 (S): CB 68.227 68.227 62.386 5.841 RESID 39 (S): H 8.540 8.540 7.963 0.577 RESID 40 (R): N 121.521 121.521 121.473 0.048 RESID 40 (R): HA 4.010 4.010 4.186 -0.176 RESID 40 (R): C 178.731 178.731 178.507 0.224 RESID 40 (R): CA 58.311 58.311 58.233 0.078 RESID 40 (R): CB 28.525 28.525 29.722 -1.197 RESID 40 (R): H 7.112 7.112 7.505 -0.393 RESID 41 (L): N 115.939 115.939 120.242 -4.303 RESID 41 (L): HA 3.992 3.992 3.986 0.006 RESID 41 (L): C 180.049 180.049 179.584 0.465 RESID 41 (L): CA 57.836 57.836 58.098 -0.262 RESID 41 (L): CB 42.016 42.016 41.751 0.265 RESID 41 (L): H 7.960 7.960 7.953 0.007 RESID 42 (M): N 116.335 116.335 117.209 -0.874 RESID 42 (M): HA 3.877 3.877 4.183 -0.306 RESID 42 (M): C 178.748 178.748 178.210 0.538 RESID 42 (M): CA 59.530 59.530 57.748 1.782 RESID 42 (M): CB 33.449 33.449 31.834 1.615 RESID 42 (M): H 8.825 8.825 8.606 0.219 RESID 43 (M): N 119.000 119.000 119.901 -0.901 RESID 43 (M): HA 4.137 4.137 4.238 -0.101 RESID 43 (M): C 176.813 176.813 176.612 0.201 RESID 43 (M): CA 58.405 58.405 57.992 0.413 RESID 43 (M): CB 32.382 32.382 32.848 -0.466 RESID 43 (M): H 8.250 8.250 7.739 0.511 RESID 44 (K): N 117.715 117.715 117.564 0.151 RESID 44 (K): HA 4.631 4.631 4.548 0.083 RESID 44 (K): C 175.226 175.226 174.871 0.355 RESID 44 (K): CA 52.826 52.826 54.601 -1.775 RESID 44 (K): CB 31.471 31.471 32.792 -1.321 RESID 44 (K): H 7.088 7.088 7.381 -0.293 RESID 45 (A): N 122.613 122.613 122.157 0.456 RESID 45 (A): HA 4.319 4.319 4.272 0.047 RESID 45 (A): C 178.994 178.994 178.414 0.580 RESID 45 (A): CA 54.674 54.674 53.776 0.898 RESID 45 (A): CB 19.397 19.397 18.803 0.594 RESID 45 (A): H 6.952 6.952 7.778 -0.826 RESID 46 (G): N 109.561 109.561 111.516 -1.955 RESID 46 (G): C 173.547 173.547 174.292 -0.745 RESID 46 (G): CA 45.466 45.466 45.087 0.379 RESID 46 (G): H 8.944 8.944 8.631 0.313 RESID 47 (S): N 116.886 116.886 116.176 0.710 RESID 47 (S): HA 5.130 5.130 4.982 0.148 RESID 47 (S): C 170.481 170.481 172.073 -1.592 RESID 47 (S): CA 55.988 55.988 55.683 0.305 RESID 47 (S): CB 65.098 65.098 64.980 0.118 RESID 47 (S): H 8.759 8.759 7.719 1.040 RESID 48 (P): HA 4.418 4.418 4.713 -0.295 RESID 48 (P): C 175.854 175.854 176.088 -0.234 RESID 48 (P): CA 62.446 62.446 62.472 -0.027 RESID 48 (P): CB 32.909 32.909 32.147 0.762 RESID 49 (V): N 124.173 124.173 124.081 0.092 RESID 49 (V): HA 4.411 4.411 4.242 0.169 RESID 49 (V): C 175.186 175.186 175.342 -0.156 RESID 49 (V): CA 61.459 61.459 61.095 0.364 RESID 49 (V): CB 33.496 33.496 33.679 -0.183 RESID 49 (V): H 9.235 9.235 8.707 0.528 RESID 50 (H): N 128.035 128.035 124.214 3.821 RESID 50 (H): HA 3.570 3.570 4.233 -0.663 RESID 50 (H): C 177.130 177.130 176.195 0.935 RESID 50 (H): CA 58.453 58.453 55.570 2.883 RESID 50 (H): CB 31.542 31.542 30.571 0.971 RESID 50 (H): H 8.791 8.791 8.731 0.060 RESID 51 (R): N 125.631 125.631 126.109 -0.478 RESID 51 (R): HA 3.880 3.880 3.898 -0.018 RESID 51 (R): C 176.786 176.786 177.640 -0.854 RESID 51 (R): CA 60.079 60.079 59.028 1.051 RESID 51 (R): CB 30.150 30.150 29.761 0.389 RESID 51 (R): H 8.544 8.544 8.491 0.053 RESID 52 (E): N 120.964 120.964 119.646 1.318 RESID 52 (E): HA 4.080 4.080 3.947 0.133 RESID 52 (E): C 179.334 179.334 178.666 0.668 RESID 52 (E): CA 59.769 59.769 58.741 1.028 RESID 52 (E): CB 29.228 29.228 28.476 0.753 RESID 52 (E): H 10.831 10.831 7.623 3.208 RESID 53 (I): N 119.337 119.337 119.510 -0.173 RESID 53 (I): HA 3.871 3.871 3.726 0.145 RESID 53 (I): C 178.080 178.080 178.291 -0.211 RESID 53 (I): CA 63.110 63.110 64.465 -1.355 RESID 53 (I): CB 37.496 37.496 37.681 -0.185 RESID 53 (I): H 7.239 7.239 7.642 -0.403 RESID 54 (L): N 118.502 118.502 118.069 0.433 RESID 54 (L): HA 4.160 4.160 4.267 -0.107 RESID 54 (L): C 178.676 178.676 178.906 -0.230 RESID 54 (L): CA 57.074 57.074 56.984 0.090 RESID 54 (L): CB 41.323 41.323 41.453 -0.130 RESID 54 (L): H 7.198 7.198 7.314 -0.116 RESID 55 (Y): N 117.114 117.114 119.786 -2.672 RESID 55 (Y): HA 4.135 4.135 4.183 -0.048 RESID 55 (Y): C 177.987 177.987 177.443 0.544 RESID 55 (Y): CA 61.137 61.137 61.078 0.059 RESID 55 (Y): CB 38.107 38.107 38.709 -0.602 RESID 55 (Y): H 8.872 8.872 8.056 0.816 RESID 56 (N): N 116.720 116.720 116.926 -0.206 RESID 56 (N): HA 4.485 4.485 4.600 -0.115 RESID 56 (N): C 177.439 177.439 176.263 1.176 RESID 56 (N): CA 56.013 56.013 56.419 -0.406 RESID 56 (N): CB 38.290 38.290 38.157 0.133 RESID 56 (N): H 7.796 7.796 7.953 -0.157 RESID 57 (D): N 118.532 118.532 120.501 -1.969 RESID 57 (D): HA 4.540 4.540 4.406 0.134 RESID 57 (D): C 177.886 177.886 177.810 0.076 RESID 57 (D): CA 57.086 57.086 57.004 0.082 RESID 57 (D): CB 40.880 40.880 40.608 0.272 RESID 57 (D): H 7.842 7.842 7.573 0.269 RESID 58 (I): N 109.975 109.975 116.898 -6.923 RESID 58 (I): HA 4.300 4.300 3.831 0.469 RESID 58 (I): C 175.916 175.916 176.275 -0.359 RESID 58 (I): CA 61.340 61.340 62.652 -1.312 RESID 58 (I): CB 38.830 38.830 38.614 0.216 RESID 58 (I): H 7.277 7.277 7.354 -0.077 RESID 59 (Y): N 122.761 122.761 117.539 5.222 RESID 59 (Y): HA 4.296 4.296 4.599 -0.303 RESID 59 (Y): C 176.037 176.037 174.990 1.047 RESID 59 (Y): CA 59.170 59.170 57.566 1.604 RESID 59 (Y): CB 38.277 38.277 41.331 -3.054 RESID 59 (Y): H 7.788 7.788 7.915 -0.127 RESID 60 (S): N 117.350 117.350 113.818 3.532 RESID 60 (S): HA 4.292 4.292 4.526 -0.234 RESID 60 (S): C 174.206 174.206 174.305 -0.099 RESID 60 (S): CA 57.976 57.976 58.905 -0.929 RESID 60 (S): CB 63.884 63.884 64.393 -0.509 RESID 60 (S): H 7.721 7.721 8.986 -1.265 RESID 61 (W): N 122.170 122.170 122.025 0.145 RESID 61 (W): HA 4.477 4.477 4.688 -0.211 RESID 61 (W): C 175.798 175.798 175.602 0.196 RESID 61 (W): CA 57.863 57.863 58.069 -0.207 RESID 61 (W): CB 28.826 28.826 30.021 -1.195 RESID 61 (W): H 7.990 7.990 8.266 -0.276 RESID 62 (D): N 119.118 119.118 118.506 0.612 RESID 62 (D): HA 4.440 4.440 4.855 -0.415 RESID 62 (D): C 175.559 175.559 175.890 -0.331 RESID 62 (D): CA 53.811 53.811 54.062 -0.251 RESID 62 (D): CB 40.716 40.716 42.292 -1.576 RESID 62 (D): H 7.900 7.900 7.959 -0.059 RESID 63 (N): N 117.586 117.586 121.069 -3.483 RESID 63 (N): HA 4.546 4.546 4.565 -0.019 RESID 63 (N): C 174.737 174.737 175.081 -0.344 RESID 63 (N): CA 53.158 53.158 54.929 -1.771 RESID 63 (N): CB 38.743 38.743 38.919 -0.176 RESID 63 (N): H 8.080 8.080 8.620 -0.540 RESID 64 (E): N 121.831 121.831 115.762 6.069 RESID 64 (E): HA 4.580 4.580 4.171 0.409 RESID 64 (E): C 174.706 174.706 174.130 0.576 RESID 64 (E): CA 54.760 54.760 55.888 -1.128 RESID 64 (E): CB 29.829 29.829 29.060 0.769 RESID 64 (E): H 8.224 8.224 8.464 -0.240 RESID 65 (P): HA 4.394 4.394 4.379 0.015 RESID 65 (P): C 177.312 177.312 176.270 1.042 RESID 65 (P): CA 63.824 63.824 62.567 1.257 RESID 65 (P): CB 31.871 31.871 31.812 0.059 RESID 66 (A): N 122.755 122.755 129.395 -6.640 RESID 66 (A): HA 4.350 4.350 4.227 0.123 RESID 66 (A): C 178.352 178.352 177.428 0.924 RESID 66 (A): CA 52.848 52.848 53.377 -0.529 RESID 66 (A): CB 19.086 19.086 18.577 0.509 RESID 66 (A): H 8.465 8.465 8.469 -0.004 RESID 67 (T): N 111.079 111.079 111.297 -0.218 RESID 67 (T): HA 4.287 4.287 4.082 0.205 RESID 67 (T): C 175.040 175.040 173.947 1.093 RESID 67 (T): CA 62.505 62.505 64.679 -2.174 RESID 67 (T): CB 69.187 69.187 66.805 2.382 RESID 67 (T): H 8.002 8.002 8.507 -0.505 RESID 68 (N): N 120.768 120.768 114.595 6.173 RESID 68 (N): HA 4.979 4.979 4.798 0.181 RESID 68 (N): C 175.250 175.250 174.057 1.193 RESID 68 (N): CA 53.036 53.036 52.873 0.163 RESID 68 (N): CB 38.678 38.678 39.649 -0.971 RESID 68 (N): H 8.280 8.280 7.796 0.484 RESID 69 (T): N 112.288 112.288 113.153 -0.865 RESID 69 (T): HA 4.480 4.480 4.360 0.120 RESID 69 (T): C 175.830 175.830 175.667 0.163 RESID 69 (T): CA 62.328 62.328 62.699 -0.371 RESID 69 (T): CB 69.927 69.927 69.201 0.726 RESID 69 (T): H 7.691 7.691 7.978 -0.287 RESID 70 (L): N 123.384 123.384 123.720 -0.336 RESID 70 (L): HA 4.080 4.080 4.265 -0.185 RESID 70 (L): C 177.457 177.457 178.825 -1.368 RESID 70 (L): CA 58.608 58.608 58.475 0.133 RESID 70 (L): CB 41.494 41.494 40.998 0.496 RESID 70 (L): H 8.843 8.843 8.127 0.716 RESID 71 (E): N 116.878 116.878 118.638 -1.760 RESID 71 (E): HA 3.705 3.705 4.194 -0.489 RESID 71 (E): C 179.305 179.305 178.990 0.315 RESID 71 (E): CA 61.171 61.171 59.049 2.122 RESID 71 (E): CB 28.828 28.828 29.191 -0.363 RESID 71 (E): H 8.652 8.652 8.683 -0.031 RESID 72 (V): N 121.419 121.419 120.231 1.188 RESID 72 (V): HA 3.685 3.685 3.862 -0.177 RESID 72 (V): C 177.680 177.680 177.855 -0.175 RESID 72 (V): CA 66.111 66.111 66.335 -0.224 RESID 72 (V): CB 31.467 31.467 31.307 0.160 RESID 72 (V): H 7.559 7.559 7.892 -0.333 RESID 73 (H): N 118.272 118.272 119.904 -1.632 RESID 73 (H): HA 4.460 4.460 4.258 0.202 RESID 73 (H): C 178.616 178.616 177.631 0.985 RESID 73 (H): CA 60.206 60.206 60.035 0.171 RESID 73 (H): CB 31.269 31.269 29.856 1.413 RESID 73 (H): H 7.420 7.420 8.701 -1.281 RESID 74 (I): N 118.940 118.940 119.396 -0.456 RESID 74 (I): HA 3.570 3.570 3.529 0.041 RESID 74 (I): C 177.819 177.819 177.325 0.494 RESID 74 (I): CA 61.943 61.943 65.421 -3.478 RESID 74 (I): CB 34.275 34.275 37.705 -3.430 RESID 74 (I): H 8.515 8.515 7.812 0.703 RESID 75 (H): N 120.484 120.484 120.355 0.129 RESID 75 (H): HA 4.270 4.270 4.167 0.103 RESID 75 (H): C 177.445 177.445 177.533 -0.088 RESID 75 (H): CA 60.116 60.116 60.404 -0.288 RESID 75 (H): CB 28.812 28.812 29.752 -0.940 RESID 75 (H): H 8.189 8.189 8.002 0.187 RESID 76 (N): N 119.098 119.098 117.700 1.398 RESID 76 (N): HA 4.389 4.389 4.537 -0.148 RESID 76 (N): C 178.615 178.615 177.761 0.854 RESID 76 (N): CA 55.505 55.505 55.792 -0.287 RESID 76 (N): CB 37.309 37.309 38.857 -1.548 RESID 76 (N): H 8.456 8.456 8.188 0.268 RESID 77 (L): N 120.517 120.517 121.638 -1.121 RESID 77 (L): HA 3.951 3.951 4.152 -0.201 RESID 77 (L): C 178.945 178.945 177.854 1.091 RESID 77 (L): CA 57.996 57.996 57.326 0.670 RESID 77 (L): CB 43.106 43.106 41.349 1.757 RESID 77 (L): H 8.579 8.579 8.153 0.426 RESID 78 (R): N 119.521 119.521 119.892 -0.371 RESID 78 (R): HA 3.660 3.660 3.745 -0.085 RESID 78 (R): C 178.766 178.766 178.245 0.521 RESID 78 (R): CA 59.435 59.435 59.875 -0.440 RESID 78 (R): CB 30.834 30.834 29.922 0.912 RESID 78 (R): H 8.687 8.687 8.697 -0.010 RESID 79 (E): N 116.882 116.882 116.800 0.082 RESID 79 (E): HA 3.929 3.929 4.071 -0.142 RESID 79 (E): C 178.226 178.226 178.564 -0.338 RESID 79 (E): CA 58.666 58.666 58.770 -0.104 RESID 79 (E): CB 29.551 29.551 29.058 0.493 RESID 79 (E): H 7.717 7.717 7.732 -0.015 RESID 80 (K): N 116.574 116.574 117.519 -0.945 RESID 80 (K): HA 4.252 4.252 4.087 0.165 RESID 80 (K): C 178.413 178.413 178.761 -0.348 RESID 80 (K): CA 59.061 59.061 58.311 0.750 RESID 80 (K): CB 34.438 34.438 32.620 1.818 RESID 80 (K): H 7.419 7.419 7.615 -0.196 RESID 81 (I): N 108.393 108.393 112.064 -3.671 RESID 81 (I): HA 4.684 4.684 3.967 0.717 RESID 81 (I): C 174.986 174.986 176.881 -1.895 RESID 81 (I): CA 61.146 61.146 61.888 -0.742 RESID 81 (I): CB 39.212 39.212 38.389 0.823 RESID 81 (I): H 8.162 8.162 7.597 0.565 RESID 82 (G): N 113.636 113.636 109.511 4.125 RESID 82 (G): C 175.419 175.419 175.054 0.365 RESID 82 (G): CA 44.856 44.856 44.806 0.050 RESID 82 (G): H 7.852 7.852 8.178 -0.326 RESID 83 (K): N 125.732 125.732 122.795 2.937 RESID 83 (K): HA 3.730 3.730 3.911 -0.181 RESID 83 (K): C 178.177 178.177 178.204 -0.027 RESID 83 (K): CA 59.922 59.922 58.770 1.152 RESID 83 (K): CB 32.366 32.366 31.848 0.518 RESID 83 (K): H 8.511 8.511 8.344 0.167 RESID 84 (S): N 110.852 110.852 115.753 -4.901 RESID 84 (S): HA 4.346 4.346 4.219 0.127 RESID 84 (S): C 175.008 175.008 175.748 -0.740 RESID 84 (S): CA 58.935 58.935 60.968 -2.033 RESID 84 (S): CB 63.140 63.140 63.061 0.079 RESID 84 (S): H 8.438 8.438 8.282 0.156 RESID 85 (R): N 118.561 118.561 118.011 0.550 RESID 85 (R): HA 4.230 4.230 4.477 -0.247 RESID 85 (R): C 176.208 176.208 175.096 1.112 RESID 85 (R): CA 57.156 57.156 54.936 2.220 RESID 85 (R): CB 30.388 30.388 30.061 0.327 RESID 85 (R): H 7.656 7.656 7.791 -0.135 RESID 86 (I): N 113.200 113.200 117.795 -4.595 RESID 86 (I): HA 4.895 4.895 4.310 0.585 RESID 86 (I): C 175.573 175.573 174.924 0.649 RESID 86 (I): CA 59.461 59.461 60.080 -0.619 RESID 86 (I): CB 39.188 39.188 42.112 -2.924 RESID 86 (I): H 6.880 6.880 7.503 -0.623 RESID 87 (R): N 128.727 128.727 122.576 6.151 RESID 87 (R): HA 4.797 4.797 4.771 0.026 RESID 87 (R): C 176.501 176.501 174.730 1.771 RESID 87 (R): CA 53.664 53.664 54.894 -1.230 RESID 87 (R): CB 32.011 32.011 34.183 -2.172 RESID 87 (R): H 9.786 9.786 8.282 1.504 RESID 88 (T): N 122.821 122.821 116.527 6.294 RESID 88 (T): HA 4.138 4.138 3.977 0.161 RESID 88 (T): C 173.802 173.802 174.430 -0.628 RESID 88 (T): CA 63.514 63.514 61.084 2.430 RESID 88 (T): CB 68.908 68.908 69.481 -0.573 RESID 88 (T): H 9.421 9.421 8.332 1.089 RESID 89 (V): N 130.400 130.400 125.518 4.882 RESID 89 (V): HA 4.180 4.180 4.142 0.038 RESID 89 (V): CA 61.378 61.378 61.240 0.138 RESID 89 (V): CB 30.886 30.886 32.248 -1.363 RESID 89 (V): H 8.400 8.400 8.047 0.352 RESID 91 (G): C 173.530 173.530 173.444 0.086 RESID 91 (G): CA 45.525 45.525 45.987 -0.462 RESID 92 (F): N 119.601 119.601 118.932 0.669 RESID 92 (F): HA 4.441 4.441 4.691 -0.250 RESID 92 (F): C 174.744 174.744 173.985 0.759 RESID 92 (F): CA 60.054 60.054 58.628 1.426 RESID 92 (F): CB 43.433 43.433 40.715 2.718 RESID 92 (F): H 8.332 8.332 7.702 0.630 RESID 93 (G): N 105.445 105.445 105.089 0.356 RESID 93 (G): C 171.776 171.776 172.811 -1.035 RESID 93 (G): CA 46.715 46.715 44.176 2.539 RESID 93 (G): H 8.377 8.377 7.844 0.533 RESID 94 (Y): N 122.471 122.471 116.678 5.793 RESID 94 (Y): HA 5.430 5.430 4.745 0.685 RESID 94 (Y): C 172.889 172.889 174.150 -1.261 RESID 94 (Y): CA 57.369 57.369 57.978 -0.610 RESID 94 (Y): CB 44.052 44.052 43.792 0.260 RESID 94 (Y): H 8.475 8.475 7.980 0.495 RESID 95 (M): N 118.643 118.643 119.368 -0.725 RESID 95 (M): HA 4.890 4.890 5.030 -0.140 RESID 95 (M): C 173.438 173.438 174.186 -0.748 RESID 95 (M): CA 54.125 54.125 54.851 -0.726 RESID 95 (M): CB 39.364 39.364 36.057 3.307 RESID 95 (M): H 8.936 8.936 8.471 0.465 RESID 96 (L): N 130.194 130.194 125.360 4.834 RESID 96 (L): HA 5.080 5.080 4.462 0.618 RESID 96 (L): C 174.912 174.912 176.927 -2.015 RESID 96 (L): CA 53.482 53.482 54.102 -0.620 RESID 96 (L): CB 43.756 43.756 42.373 1.383 RESID 96 (L): H 9.848 9.848 8.676 1.172 RESID 97 (A): N 131.168 131.168 126.692 4.476 RESID 97 (A): HA 4.336 4.336 4.157 0.179 RESID 97 (A): C 176.560 176.560 177.533 -0.973 RESID 97 (A): CA 51.895 51.895 52.858 -0.963 RESID 97 (A): CB 20.011 20.011 19.459 0.552 RESID 97 (A): H 8.681 8.681 8.201 0.480 RESID 98 (N): N 118.268 118.268 122.367 -4.099 RESID 98 (N): HA 4.680 4.680 4.416 0.264 RESID 98 (N): C 174.939 174.939 175.002 -0.063 RESID 98 (N): CA 52.429 52.429 55.560 -3.131 RESID 98 (N): CB 38.912 38.912 38.958 -0.046 RESID 98 (N): H 8.654 8.654 8.837 -0.183 RESID 99 (N): N 117.488 117.488 114.433 3.055 RESID 99 (N): HA 4.800 4.800 4.909 -0.109 RESID 99 (N): C 174.744 174.744 175.107 -0.363 RESID 99 (N): CA 53.048 53.048 53.016 0.032 RESID 99 (N): CB 39.039 39.039 39.451 -0.412 RESID 99 (N): H 8.131 8.131 8.193 -0.062 RESID 100 (I): N 118.881 118.881 120.479 -1.598 RESID 100 (I): HA 4.240 4.240 3.930 0.310 RESID 100 (I): C 175.769 175.769 175.664 0.105 RESID 100 (I): CA 61.004 61.004 63.192 -2.188 RESID 100 (I): CB 38.679 38.679 37.523 1.156 RESID 100 (I): H 8.139 8.139 8.146 -0.007 RESID 101 (D): N 123.516 123.516 117.640 5.876 RESID 101 (D): HA 4.720 4.720 4.662 0.058 RESID 101 (D): C 176.210 176.210 176.669 -0.459 RESID 101 (D): CA 54.513 54.513 54.668 -0.155 RESID 101 (D): CB 41.221 41.221 39.886 1.335 RESID 101 (D): H 8.426 8.426 8.117 0.309 RESID 102 (T): N 113.358 113.358 115.707 -2.349 RESID 102 (T): HA 4.360 4.360 4.195 0.165 RESID 102 (T): C 173.733 173.733 174.872 -1.139 RESID 102 (T): CA 61.477 61.477 62.353 -0.876 RESID 102 (T): CB 69.788 69.788 70.083 -0.295 RESID 102 (T): H 8.045 8.045 7.311 0.734 N HA C CA CB H RESID 3 (G): 0.683 ----- 0.217 -0.048 ----- 0.276 RESID 4 (D): 2.440 0.236 0.492 0.740 -0.330 0.200 RESID 5 (N): -1.134 -0.069 1.335 0.080 -1.178 -0.113 RESID 6 (E): 0.897 0.636 1.834 -0.394 -0.128 0.038 RESID 7 (I): 7.645 -0.222 0.539 0.315 -0.307 0.280 RESID 8 (S): 2.714 0.025 0.369 -0.128 -0.280 0.386 RESID 9 (V): 1.300 -0.160 -0.109 -0.221 1.531 -0.022 RESID 10 (G): 0.794 ----- 0.696 0.378 ----- 0.289 RESID 11 (N): 3.333 -0.164 -0.291 0.232 -1.799 0.226 RESID 12 (L): 0.234 0.353 -0.419 -0.637 1.841 0.674 RESID 13 (R): -0.089 0.344 -1.659 -0.305 2.786 0.862 RESID 14 (L): 1.764 0.598 -0.893 -0.432 1.873 0.227 RESID 15 (N): 3.283 0.158 -0.278 -0.598 0.386 1.115 RESID 16 (V): -2.071 0.242 0.743 -1.408 0.187 0.382 RESID 17 (T): 1.445 0.288 0.023 0.654 -0.216 0.311 RESID 18 (R): -0.846 -0.214 -0.633 -0.039 0.189 -0.218 RESID 19 (R): -2.609 0.571 0.338 -0.291 -1.432 -0.043 RESID 20 (L): -3.888 0.156 1.038 -1.433 1.258 -0.159 RESID 21 (V): -1.499 0.281 -0.832 -0.388 0.201 0.080 RESID 22 (W): 0.025 -0.071 -0.017 0.875 1.234 0.868 RESID 23 (L): -2.319 0.423 0.346 0.002 0.808 -0.436 RESID 24 (G): 0.251 ----- -0.200 1.461 ----- 0.732 RESID 25 (E): 9.347 0.384 0.983 -1.530 0.302 0.320 RESID 26 (T): 6.111 -0.328 -0.501 1.107 -0.292 0.482 RESID 27 (A): 2.206 0.095 0.653 0.227 -0.826 0.265 RESID 28 (L): -1.641 -0.070 -0.232 -0.947 -0.796 0.880 RESID 29 (D): -0.955 0.014 -0.301 -0.123 0.424 0.199 RESID 30 (L): 4.246 -0.133 1.745 0.100 -0.521 0.111 RESID 31 (T): 3.142 0.342 -1.202 -0.240 -0.598 0.335 RESID 32 (P): ----- 0.013 -0.124 0.734 0.023 ----- RESID 33 (K): -1.174 -0.100 -0.957 -0.268 0.648 -0.455 RESID 34 (E): -1.073 -0.397 -0.026 0.313 1.050 -0.690 RESID 35 (Y): -1.730 -0.358 1.009 1.037 -0.300 1.128 RESID 36 (A): 1.631 -0.393 0.812 0.725 -0.295 0.485 RESID 37 (L): -3.120 -0.354 -1.533 -0.586 1.666 0.154 RESID 38 (L): -1.853 0.120 0.349 -1.088 -0.160 0.001 RESID 39 (S): -1.460 -0.308 -0.915 0.201 5.841 0.577 RESID 40 (R): 0.048 -0.176 0.224 0.078 -1.197 -0.393 RESID 41 (L): -4.303 0.006 0.465 -0.262 0.265 0.007 RESID 42 (M): -0.874 -0.306 0.538 1.782 1.615 0.219 RESID 43 (M): -0.901 -0.101 0.201 0.413 -0.466 0.511 RESID 44 (K): 0.151 0.083 0.355 -1.775 -1.321 -0.293 RESID 45 (A): 0.456 0.047 0.580 0.898 0.594 -0.826 RESID 46 (G): -1.955 ----- -0.745 0.379 ----- 0.313 RESID 47 (S): 0.710 0.148 -1.592 0.305 0.118 1.040 RESID 48 (P): ----- -0.295 -0.234 -0.027 0.762 ----- RESID 49 (V): 0.092 0.169 -0.156 0.364 -0.183 0.528 RESID 50 (H): 3.821 -0.663 0.935 2.883 0.971 0.060 RESID 51 (R): -0.478 -0.018 -0.854 1.051 0.389 0.053 RESID 52 (E): 1.318 0.133 0.668 1.028 0.753 3.208 RESID 53 (I): -0.173 0.145 -0.211 -1.355 -0.185 -0.403 RESID 54 (L): 0.433 -0.107 -0.230 0.090 -0.130 -0.116 RESID 55 (Y): -2.672 -0.048 0.544 0.059 -0.602 0.816 RESID 56 (N): -0.206 -0.115 1.176 -0.406 0.133 -0.157 RESID 57 (D): -1.969 0.134 0.076 0.082 0.272 0.269 RESID 58 (I): -6.923 0.469 -0.359 -1.312 0.216 -0.077 RESID 59 (Y): 5.222 -0.303 1.047 1.604 -3.054 -0.127 RESID 60 (S): 3.532 -0.234 -0.099 -0.929 -0.509 -1.265 RESID 61 (W): 0.145 -0.211 0.196 -0.207 -1.195 -0.276 RESID 62 (D): 0.612 -0.415 -0.331 -0.251 -1.576 -0.059 RESID 63 (N): -3.483 -0.019 -0.344 -1.771 -0.176 -0.540 RESID 64 (E): 6.069 0.409 0.576 -1.128 0.769 -0.240 RESID 65 (P): ----- 0.015 1.042 1.257 0.059 ----- RESID 66 (A): -6.640 0.123 0.924 -0.529 0.509 -0.004 RESID 67 (T): -0.218 0.205 1.093 -2.174 2.382 -0.505 RESID 68 (N): 6.173 0.181 1.193 0.163 -0.971 0.484 RESID 69 (T): -0.865 0.120 0.163 -0.371 0.726 -0.287 RESID 70 (L): -0.336 -0.185 -1.368 0.133 0.496 0.716 RESID 71 (E): -1.760 -0.489 0.315 2.122 -0.363 -0.031 RESID 72 (V): 1.188 -0.177 -0.175 -0.224 0.160 -0.333 RESID 73 (H): -1.632 0.202 0.985 0.171 1.413 -1.281 RESID 74 (I): -0.456 0.041 0.494 -3.478 -3.430 0.703 RESID 75 (H): 0.129 0.103 -0.088 -0.288 -0.940 0.187 RESID 76 (N): 1.398 -0.148 0.854 -0.287 -1.548 0.268 RESID 77 (L): -1.121 -0.201 1.091 0.670 1.757 0.426 RESID 78 (R): -0.371 -0.085 0.521 -0.440 0.912 -0.010 RESID 79 (E): 0.082 -0.142 -0.338 -0.104 0.493 -0.015 RESID 80 (K): -0.945 0.165 -0.348 0.750 1.818 -0.196 RESID 81 (I): -3.671 0.717 -1.895 -0.742 0.823 0.565 RESID 82 (G): 4.125 ----- 0.365 0.050 ----- -0.326 RESID 83 (K): 2.937 -0.181 -0.027 1.152 0.518 0.167 RESID 84 (S): -4.901 0.127 -0.740 -2.033 0.079 0.156 RESID 85 (R): 0.550 -0.247 1.112 2.220 0.327 -0.135 RESID 86 (I): -4.595 0.585 0.649 -0.619 -2.924 -0.623 RESID 87 (R): 6.151 0.026 1.771 -1.230 -2.172 1.504 RESID 88 (T): 6.294 0.161 -0.628 2.430 -0.573 1.089 RESID 89 (V): 4.882 0.038 ----- 0.138 -1.363 0.352 RESID 91 (G): ----- ----- 0.086 -0.462 ----- ----- RESID 92 (F): 0.669 -0.250 0.759 1.426 2.718 0.630 RESID 93 (G): 0.356 ----- -1.035 2.539 ----- 0.533 RESID 94 (Y): 5.793 0.685 -1.261 -0.610 0.260 0.495 RESID 95 (M): -0.725 -0.140 -0.748 -0.726 3.307 0.465 RESID 96 (L): 4.834 0.618 -2.015 -0.620 1.383 1.172 RESID 97 (A): 4.476 0.179 -0.973 -0.963 0.552 0.480 RESID 98 (N): -4.099 0.264 -0.063 -3.131 -0.046 -0.183 RESID 99 (N): 3.055 -0.109 -0.363 0.032 -0.412 -0.062 RESID 100 (I): -1.598 0.310 0.105 -2.188 1.156 -0.007 RESID 101 (D): 5.876 0.058 -0.459 -0.155 1.335 0.309 RESID 102 (T): -2.349 0.165 -1.139 -0.876 -0.295 0.734 DATA CS_STAT_INFO N RMS: 3.129 ppm Count: 96 Average Difference: -0.494 +/- 3.106 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 107 Average Difference: -0.071 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 99 Average Difference: -0.051 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 100 Average Difference: 0.067 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 93 Average Difference: -0.186 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 96 Average Difference: -0.200 +/- 0.584 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 118.580 3.410 RESID 2 (Q): HA 4.337 4.337 4.620 -0.283 RESID 2 (Q): C 176.320 176.320 176.097 0.223 RESID 2 (Q): CA 56.295 56.295 55.448 0.847 RESID 2 (Q): CB 29.270 29.270 28.788 0.482 RESID 2 (Q): H 8.705 8.705 8.311 0.394 RESID 3 (G): N 110.481 110.481 108.957 1.524 RESID 3 (G): C 174.116 174.116 173.113 1.003 RESID 3 (G): CA 45.115 45.115 45.250 -0.135 RESID 3 (G): H 8.540 8.540 8.486 0.054 RESID 4 (D): N 120.750 120.750 115.540 5.210 RESID 4 (D): HA 4.641 4.641 4.742 -0.101 RESID 4 (D): C 175.974 175.974 173.848 2.126 RESID 4 (D): CA 54.456 54.456 53.246 1.210 RESID 4 (D): CB 41.190 41.190 42.207 -1.017 RESID 4 (D): H 8.251 8.251 7.741 0.510 RESID 5 (N): N 118.421 118.421 115.599 2.822 RESID 5 (N): HA 4.761 4.761 4.831 -0.070 RESID 5 (N): C 174.017 174.017 173.311 0.706 RESID 5 (N): CA 53.354 53.354 53.358 -0.004 RESID 5 (N): CB 38.936 38.936 39.329 -0.393 RESID 5 (N): H 8.513 8.513 8.563 -0.050 RESID 6 (E): N 120.905 120.905 118.536 2.369 RESID 6 (E): HA 5.472 5.472 5.293 0.179 RESID 6 (E): C 175.808 175.808 174.078 1.730 RESID 6 (E): CA 55.095 55.095 55.521 -0.426 RESID 6 (E): CB 33.013 33.013 33.372 -0.359 RESID 6 (E): H 8.116 8.116 8.176 -0.060 RESID 7 (I): N 122.567 122.567 115.266 7.301 RESID 7 (I): HA 4.534 4.534 4.736 -0.202 RESID 7 (I): C 174.653 174.653 173.825 0.828 RESID 7 (I): CA 60.113 60.113 59.730 0.383 RESID 7 (I): CB 41.342 41.342 41.676 -0.334 RESID 7 (I): H 8.966 8.966 8.722 0.244 RESID 8 (S): N 120.446 120.446 117.146 3.300 RESID 8 (S): HA 5.536 5.536 5.383 0.153 RESID 8 (S): C 174.082 174.082 173.933 0.149 RESID 8 (S): CA 57.050 57.050 56.924 0.126 RESID 8 (S): CB 65.470 65.470 64.995 0.475 RESID 8 (S): H 8.773 8.773 8.293 0.480 RESID 9 (V): N 124.896 124.896 126.469 -1.573 RESID 9 (V): HA 4.190 4.190 4.386 -0.196 RESID 9 (V): C 176.141 176.141 175.580 0.561 RESID 9 (V): CA 61.298 61.298 61.628 -0.330 RESID 9 (V): CB 33.763 33.763 32.422 1.341 RESID 9 (V): H 8.874 8.874 8.932 -0.058 RESID 10 (G): N 117.992 117.992 117.184 0.808 RESID 10 (G): C 174.785 174.785 174.562 0.223 RESID 10 (G): CA 47.330 47.330 46.501 0.829 RESID 10 (G): H 9.114 9.114 8.596 0.518 RESID 11 (N): N 124.908 124.908 123.866 1.042 RESID 11 (N): HA 4.688 4.688 4.845 -0.157 RESID 11 (N): C 174.765 174.765 174.366 0.399 RESID 11 (N): CA 52.878 52.878 52.738 0.140 RESID 11 (N): CB 37.277 37.277 39.066 -1.789 RESID 11 (N): H 8.609 8.609 8.476 0.133 RESID 12 (L): N 123.550 123.550 122.117 1.433 RESID 12 (L): HA 5.415 5.415 5.149 0.266 RESID 12 (L): C 175.653 175.653 175.926 -0.273 RESID 12 (L): CA 53.937 53.937 53.977 -0.040 RESID 12 (L): CB 44.438 44.438 42.795 1.643 RESID 12 (L): H 8.256 8.256 7.365 0.891 RESID 13 (R): N 124.719 124.719 123.075 1.644 RESID 13 (R): HA 5.227 5.227 5.048 0.179 RESID 13 (R): C 173.394 173.394 174.724 -1.330 RESID 13 (R): CA 55.017 55.017 54.823 0.194 RESID 13 (R): CB 34.507 34.507 32.943 1.565 RESID 13 (R): H 9.169 9.169 8.312 0.857 RESID 14 (L): N 127.743 127.743 123.424 4.319 RESID 14 (L): HA 5.316 5.316 4.960 0.356 RESID 14 (L): C 174.807 174.807 174.526 0.281 RESID 14 (L): CA 53.816 53.816 54.157 -0.341 RESID 14 (L): CB 45.806 45.806 45.947 -0.141 RESID 14 (L): H 9.394 9.394 9.081 0.313 RESID 15 (N): N 125.577 125.577 126.387 -0.810 RESID 15 (N): HA 5.407 5.407 5.293 0.114 RESID 15 (N): C 175.621 175.621 175.655 -0.034 RESID 15 (N): CA 52.044 52.044 52.115 -0.071 RESID 15 (N): CB 40.067 40.067 39.358 0.709 RESID 15 (N): H 9.520 9.520 9.144 0.376 RESID 16 (V): N 123.478 123.478 124.311 -0.833 RESID 16 (V): HA 4.080 4.080 4.106 -0.026 RESID 16 (V): C 177.902 177.902 176.981 0.921 RESID 16 (V): CA 64.414 64.414 64.548 -0.134 RESID 16 (V): CB 32.204 32.204 32.207 -0.003 RESID 16 (V): H 8.759 8.759 8.413 0.346 RESID 17 (T): N 117.004 117.004 114.508 2.496 RESID 17 (T): HA 4.340 4.340 4.083 0.257 RESID 17 (T): C 176.177 176.177 175.784 0.393 RESID 17 (T): CA 65.922 65.922 64.734 1.188 RESID 17 (T): CB 68.899 68.899 68.978 -0.079 RESID 17 (T): H 8.045 8.045 7.868 0.177 RESID 18 (R): N 117.565 117.565 119.060 -1.495 RESID 18 (R): HA 4.198 4.198 4.405 -0.207 RESID 18 (R): C 174.802 174.802 175.705 -0.903 RESID 18 (R): CA 55.605 55.605 56.061 -0.456 RESID 18 (R): CB 31.225 31.225 30.862 0.363 RESID 18 (R): H 8.035 8.035 8.217 -0.182 RESID 19 (R): N 117.471 117.471 118.342 -0.871 RESID 19 (R): HA 3.914 3.914 3.605 0.309 RESID 19 (R): C 174.359 174.359 174.274 0.085 RESID 19 (R): CA 56.487 56.487 56.687 -0.200 RESID 19 (R): CB 26.248 26.248 27.605 -1.357 RESID 19 (R): H 7.877 7.877 8.047 -0.170 RESID 20 (L): N 118.701 118.701 118.691 0.010 RESID 20 (L): HA 4.530 4.530 4.558 -0.028 RESID 20 (L): C 174.619 174.619 174.155 0.464 RESID 20 (L): CA 52.854 52.854 53.488 -0.634 RESID 20 (L): CB 47.247 47.247 46.815 0.432 RESID 20 (L): H 7.565 7.565 8.000 -0.435 RESID 21 (V): N 120.636 120.636 117.678 2.958 RESID 21 (V): HA 5.197 5.197 4.947 0.250 RESID 21 (V): C 174.036 174.036 174.976 -0.940 RESID 21 (V): CA 59.871 59.871 60.345 -0.474 RESID 21 (V): CB 34.448 34.448 34.517 -0.069 RESID 21 (V): H 8.466 8.466 8.183 0.283 RESID 22 (W): N 126.709 126.709 126.319 0.390 RESID 22 (W): HA 5.130 5.130 5.101 0.029 RESID 22 (W): C 174.877 174.877 174.737 0.140 RESID 22 (W): CA 57.067 57.067 56.064 1.003 RESID 22 (W): CB 33.137 33.137 33.225 -0.088 RESID 22 (W): H 9.596 9.596 8.631 0.965 RESID 23 (L): N 123.443 123.443 120.792 2.651 RESID 23 (L): HA 5.034 5.034 4.752 0.282 RESID 23 (L): C 177.552 177.552 176.942 0.610 RESID 23 (L): CA 53.427 53.427 54.593 -1.166 RESID 23 (L): CB 43.922 43.922 44.948 -1.026 RESID 23 (L): H 8.834 8.834 9.158 -0.324 RESID 24 (G): N 117.546 117.546 116.922 0.624 RESID 24 (G): C 174.915 174.915 175.022 -0.107 RESID 24 (G): CA 47.220 47.220 45.826 1.394 RESID 24 (G): H 9.401 9.401 8.757 0.644 RESID 25 (E): N 124.565 124.565 112.908 11.657 RESID 25 (E): HA 4.328 4.328 3.840 0.488 RESID 25 (E): C 176.350 176.350 175.809 0.541 RESID 25 (E): CA 56.400 56.400 58.150 -1.750 RESID 25 (E): CB 29.811 29.811 28.401 1.410 RESID 25 (E): H 9.051 9.051 8.908 0.143 RESID 26 (T): N 117.538 117.538 110.930 6.608 RESID 26 (T): HA 4.305 4.305 4.663 -0.358 RESID 26 (T): C 173.226 173.226 173.787 -0.561 RESID 26 (T): CA 62.118 62.118 60.266 1.852 RESID 26 (T): CB 70.399 70.399 71.070 -0.672 RESID 26 (T): H 8.140 8.140 7.552 0.588 RESID 27 (A): N 131.183 131.183 128.026 3.157 RESID 27 (A): HA 4.090 4.090 3.938 0.152 RESID 27 (A): C 177.483 177.483 176.820 0.663 RESID 27 (A): CA 52.434 52.434 52.271 0.163 RESID 27 (A): CB 17.915 17.915 18.828 -0.913 RESID 27 (A): H 8.937 8.937 8.669 0.268 RESID 28 (L): N 124.160 124.160 125.699 -1.539 RESID 28 (L): HA 4.336 4.336 4.345 -0.009 RESID 28 (L): C 176.114 176.114 176.194 -0.080 RESID 28 (L): CA 53.606 53.606 54.841 -1.235 RESID 28 (L): CB 43.322 43.322 43.571 -0.249 RESID 28 (L): H 8.663 8.663 7.806 0.857 RESID 29 (D): N 124.715 124.715 126.723 -2.008 RESID 29 (D): HA 4.710 4.710 4.735 -0.025 RESID 29 (D): C 174.721 174.721 175.220 -0.499 RESID 29 (D): CA 53.324 53.324 53.257 0.067 RESID 29 (D): CB 40.336 40.336 40.061 0.275 RESID 29 (D): H 8.690 8.690 8.503 0.187 RESID 30 (L): N 123.472 123.472 120.237 3.235 RESID 30 (L): HA 4.831 4.831 4.818 0.013 RESID 30 (L): C 177.944 177.944 176.291 1.653 RESID 30 (L): CA 52.937 52.937 52.985 -0.048 RESID 30 (L): CB 43.980 43.980 44.736 -0.756 RESID 30 (L): H 7.969 7.969 7.865 0.104 RESID 31 (T): N 115.969 115.969 112.310 3.659 RESID 31 (T): HA 4.700 4.700 4.457 0.243 RESID 31 (T): C 173.645 173.645 174.749 -1.104 RESID 31 (T): CA 60.704 60.704 60.684 0.021 RESID 31 (T): CB 67.869 67.869 68.593 -0.724 RESID 31 (T): H 8.864 8.864 8.700 0.164 RESID 32 (P): HA 4.280 4.280 4.071 0.209 RESID 32 (P): C 178.657 178.657 178.716 -0.059 RESID 32 (P): CA 66.504 66.504 66.127 0.377 RESID 32 (P): CB 31.979 31.979 31.765 0.214 RESID 33 (K): N 116.417 116.417 116.032 0.385 RESID 33 (K): HA 3.924 3.924 3.878 0.046 RESID 33 (K): C 178.084 178.084 178.781 -0.697 RESID 33 (K): CA 59.665 59.665 60.076 -0.411 RESID 33 (K): CB 32.572 32.572 31.837 0.735 RESID 33 (K): H 8.044 8.044 8.372 -0.328 RESID 34 (E): N 118.272 118.272 118.721 -0.449 RESID 34 (E): HA 3.620 3.620 3.969 -0.349 RESID 34 (E): C 178.512 178.512 178.854 -0.342 RESID 34 (E): CA 59.544 59.544 59.216 0.328 RESID 34 (E): CB 30.521 30.521 29.373 1.148 RESID 34 (E): H 7.376 7.376 7.825 -0.449 RESID 35 (Y): N 118.351 118.351 119.485 -1.134 RESID 35 (Y): HA 3.697 3.697 4.123 -0.426 RESID 35 (Y): C 177.597 177.597 177.135 0.462 RESID 35 (Y): CA 62.301 62.301 61.460 0.841 RESID 35 (Y): CB 37.934 37.934 38.057 -0.123 RESID 35 (Y): H 8.950 8.950 7.556 1.394 RESID 36 (A): N 123.913 123.913 122.393 1.520 RESID 36 (A): HA 3.743 3.743 4.107 -0.364 RESID 36 (A): C 180.061 180.061 178.907 1.154 RESID 36 (A): CA 55.413 55.413 54.836 0.577 RESID 36 (A): CB 18.062 18.062 18.086 -0.024 RESID 36 (A): H 8.147 8.147 7.824 0.323 RESID 37 (L): N 116.924 116.924 120.935 -4.011 RESID 37 (L): HA 3.910 3.910 4.283 -0.373 RESID 37 (L): C 177.760 177.760 178.846 -1.086 RESID 37 (L): CA 57.336 57.336 57.724 -0.388 RESID 37 (L): CB 43.043 43.043 42.097 0.946 RESID 37 (L): H 7.651 7.651 7.726 -0.075 RESID 38 (L): N 118.232 118.232 119.256 -1.024 RESID 38 (L): HA 3.870 3.870 3.872 -0.002 RESID 38 (L): C 178.524 178.524 178.380 0.144 RESID 38 (L): CA 57.397 57.397 58.267 -0.871 RESID 38 (L): CB 41.129 41.129 41.334 -0.205 RESID 38 (L): H 8.550 8.550 8.635 -0.085 RESID 39 (S): N 113.045 113.045 114.471 -1.426 RESID 39 (S): HA 3.700 3.700 3.978 -0.278 RESID 39 (S): C 175.854 175.854 176.882 -1.028 RESID 39 (S): CA 62.126 62.126 61.996 0.130 RESID 39 (S): CB 68.227 68.227 62.908 5.319 RESID 39 (S): H 8.540 8.540 8.108 0.432 RESID 40 (R): N 121.521 121.521 121.350 0.171 RESID 40 (R): HA 4.010 4.010 4.175 -0.165 RESID 40 (R): C 178.731 178.731 178.453 0.278 RESID 40 (R): CA 58.311 58.311 58.376 -0.064 RESID 40 (R): CB 28.525 28.525 29.977 -1.452 RESID 40 (R): H 7.112 7.112 7.574 -0.462 RESID 41 (L): N 115.939 115.939 121.193 -5.254 RESID 41 (L): HA 3.992 3.992 4.032 -0.040 RESID 41 (L): C 180.049 180.049 178.259 1.790 RESID 41 (L): CA 57.836 57.836 57.799 0.037 RESID 41 (L): CB 42.016 42.016 41.964 0.052 RESID 41 (L): H 7.960 7.960 7.953 0.007 RESID 42 (M): N 116.335 116.335 116.216 0.119 RESID 42 (M): HA 3.877 3.877 4.046 -0.169 RESID 42 (M): C 178.748 178.748 178.758 -0.010 RESID 42 (M): CA 59.530 59.530 58.647 0.883 RESID 42 (M): CB 33.449 33.449 32.751 0.698 RESID 42 (M): H 8.825 8.825 8.361 0.464 RESID 43 (M): N 119.000 119.000 119.580 -0.580 RESID 43 (M): HA 4.137 4.137 4.211 -0.074 RESID 43 (M): C 176.813 176.813 176.251 0.562 RESID 43 (M): CA 58.405 58.405 58.376 0.029 RESID 43 (M): CB 32.382 32.382 32.880 -0.499 RESID 43 (M): H 8.250 8.250 7.501 0.749 RESID 44 (K): N 117.715 117.715 117.666 0.049 RESID 44 (K): HA 4.631 4.631 4.542 0.089 RESID 44 (K): C 175.226 175.226 175.139 0.087 RESID 44 (K): CA 52.826 52.826 54.831 -2.005 RESID 44 (K): CB 31.471 31.471 32.280 -0.809 RESID 44 (K): H 7.088 7.088 7.295 -0.207 RESID 45 (A): N 122.613 122.613 121.982 0.631 RESID 45 (A): HA 4.319 4.319 4.366 -0.047 RESID 45 (A): C 178.994 178.994 178.369 0.625 RESID 45 (A): CA 54.674 54.674 53.412 1.262 RESID 45 (A): CB 19.397 19.397 19.141 0.256 RESID 45 (A): H 6.952 6.952 7.957 -1.005 RESID 46 (G): N 109.561 109.561 111.279 -1.718 RESID 46 (G): C 173.547 173.547 174.219 -0.672 RESID 46 (G): CA 45.466 45.466 44.933 0.533 RESID 46 (G): H 8.944 8.944 8.866 0.078 RESID 47 (S): N 116.886 116.886 117.577 -0.691 RESID 47 (S): HA 5.130 5.130 4.914 0.216 RESID 47 (S): C 170.481 170.481 172.419 -1.938 RESID 47 (S): CA 55.988 55.988 55.772 0.216 RESID 47 (S): CB 65.098 65.098 64.947 0.151 RESID 47 (S): H 8.759 8.759 7.645 1.114 RESID 48 (P): HA 4.418 4.418 4.862 -0.444 RESID 48 (P): C 175.854 175.854 176.260 -0.406 RESID 48 (P): CA 62.446 62.446 62.657 -0.212 RESID 48 (P): CB 32.909 32.909 31.800 1.109 RESID 49 (V): N 124.173 124.173 124.406 -0.233 RESID 49 (V): HA 4.411 4.411 4.332 0.079 RESID 49 (V): C 175.186 175.186 175.582 -0.396 RESID 49 (V): CA 61.459 61.459 61.115 0.344 RESID 49 (V): CB 33.496 33.496 34.218 -0.722 RESID 49 (V): H 9.235 9.235 8.870 0.365 RESID 50 (H): N 128.035 128.035 125.848 2.187 RESID 50 (H): HA 3.570 3.570 4.246 -0.676 RESID 50 (H): C 177.130 177.130 175.473 1.657 RESID 50 (H): CA 58.453 58.453 55.572 2.881 RESID 50 (H): CB 31.542 31.542 30.829 0.713 RESID 50 (H): H 8.791 8.791 8.867 -0.076 RESID 51 (R): N 125.631 125.631 128.120 -2.489 RESID 51 (R): HA 3.880 3.880 3.917 -0.037 RESID 51 (R): C 176.786 176.786 177.282 -0.496 RESID 51 (R): CA 60.079 60.079 59.237 0.842 RESID 51 (R): CB 30.150 30.150 30.237 -0.087 RESID 51 (R): H 8.544 8.544 8.559 -0.015 RESID 52 (E): N 120.964 120.964 119.452 1.512 RESID 52 (E): HA 4.080 4.080 3.863 0.217 RESID 52 (E): C 179.334 179.334 178.659 0.675 RESID 52 (E): CA 59.769 59.769 59.153 0.616 RESID 52 (E): CB 29.228 29.228 28.684 0.544 RESID 52 (E): H 10.831 10.831 7.253 3.578 RESID 53 (I): N 119.337 119.337 118.786 0.551 RESID 53 (I): HA 3.871 3.871 3.700 0.171 RESID 53 (I): C 178.080 178.080 178.136 -0.056 RESID 53 (I): CA 63.110 63.110 64.339 -1.229 RESID 53 (I): CB 37.496 37.496 37.617 -0.121 RESID 53 (I): H 7.239 7.239 7.439 -0.200 RESID 54 (L): N 118.502 118.502 118.513 -0.011 RESID 54 (L): HA 4.160 4.160 4.295 -0.135 RESID 54 (L): C 178.676 178.676 179.122 -0.446 RESID 54 (L): CA 57.074 57.074 57.226 -0.152 RESID 54 (L): CB 41.323 41.323 41.425 -0.102 RESID 54 (L): H 7.198 7.198 7.386 -0.188 RESID 55 (Y): N 117.114 117.114 120.180 -3.066 RESID 55 (Y): HA 4.135 4.135 4.177 -0.042 RESID 55 (Y): C 177.987 177.987 177.432 0.555 RESID 55 (Y): CA 61.137 61.137 61.392 -0.255 RESID 55 (Y): CB 38.107 38.107 38.623 -0.516 RESID 55 (Y): H 8.872 8.872 7.941 0.931 RESID 56 (N): N 116.720 116.720 118.093 -1.373 RESID 56 (N): HA 4.485 4.485 4.589 -0.104 RESID 56 (N): C 177.439 177.439 175.802 1.637 RESID 56 (N): CA 56.013 56.013 55.834 0.179 RESID 56 (N): CB 38.290 38.290 38.040 0.250 RESID 56 (N): H 7.796 7.796 8.044 -0.248 RESID 57 (D): N 118.532 118.532 119.821 -1.289 RESID 57 (D): HA 4.540 4.540 4.478 0.062 RESID 57 (D): C 177.886 177.886 177.603 0.283 RESID 57 (D): CA 57.086 57.086 56.325 0.761 RESID 57 (D): CB 40.880 40.880 40.642 0.238 RESID 57 (D): H 7.842 7.842 7.403 0.439 RESID 58 (I): N 109.975 109.975 117.609 -7.634 RESID 58 (I): HA 4.300 4.300 3.720 0.580 RESID 58 (I): C 175.916 175.916 176.002 -0.086 RESID 58 (I): CA 61.340 61.340 63.421 -2.081 RESID 58 (I): CB 38.830 38.830 38.502 0.329 RESID 58 (I): H 7.277 7.277 7.323 -0.046 RESID 59 (Y): N 122.761 122.761 115.972 6.789 RESID 59 (Y): HA 4.296 4.296 4.591 -0.295 RESID 59 (Y): C 176.037 176.037 175.175 0.862 RESID 59 (Y): CA 59.170 59.170 56.816 2.354 RESID 59 (Y): CB 38.277 38.277 40.858 -2.581 RESID 59 (Y): H 7.788 7.788 8.064 -0.276 RESID 60 (S): N 117.350 117.350 112.590 4.760 RESID 60 (S): HA 4.292 4.292 4.411 -0.119 RESID 60 (S): C 174.206 174.206 174.099 0.107 RESID 60 (S): CA 57.976 57.976 59.354 -1.378 RESID 60 (S): CB 63.884 63.884 62.937 0.947 RESID 60 (S): H 7.721 7.721 8.433 -0.712 RESID 61 (W): N 122.170 122.170 122.954 -0.784 RESID 61 (W): HA 4.477 4.477 4.684 -0.207 RESID 61 (W): C 175.798 175.798 175.720 0.078 RESID 61 (W): CA 57.863 57.863 58.015 -0.152 RESID 61 (W): CB 28.826 28.826 29.907 -1.081 RESID 61 (W): H 7.990 7.990 8.247 -0.257 RESID 62 (D): N 119.118 119.118 117.345 1.773 RESID 62 (D): HA 4.440 4.440 4.489 -0.049 RESID 62 (D): C 175.559 175.559 176.025 -0.466 RESID 62 (D): CA 53.811 53.811 55.368 -1.557 RESID 62 (D): CB 40.716 40.716 40.780 -0.064 RESID 62 (D): H 7.900 7.900 8.303 -0.403 RESID 63 (N): N 117.586 117.586 122.052 -4.466 RESID 63 (N): HA 4.546 4.546 4.714 -0.168 RESID 63 (N): C 174.737 174.737 175.738 -1.001 RESID 63 (N): CA 53.158 53.158 54.599 -1.441 RESID 63 (N): CB 38.743 38.743 39.336 -0.593 RESID 63 (N): H 8.080 8.080 8.756 -0.676 RESID 64 (E): N 121.831 121.831 118.485 3.346 RESID 64 (E): HA 4.580 4.580 4.611 -0.031 RESID 64 (E): C 174.706 174.706 174.176 0.530 RESID 64 (E): CA 54.760 54.760 55.179 -0.419 RESID 64 (E): CB 29.829 29.829 30.123 -0.294 RESID 64 (E): H 8.224 8.224 8.428 -0.204 RESID 65 (P): HA 4.394 4.394 4.638 -0.244 RESID 65 (P): C 177.312 177.312 176.397 0.915 RESID 65 (P): CA 63.824 63.824 62.724 1.099 RESID 65 (P): CB 31.871 31.871 32.008 -0.136 RESID 66 (A): N 122.755 122.755 127.860 -5.105 RESID 66 (A): HA 4.350 4.350 4.177 0.173 RESID 66 (A): C 178.352 178.352 177.650 0.702 RESID 66 (A): CA 52.848 52.848 53.813 -0.965 RESID 66 (A): CB 19.086 19.086 19.369 -0.283 RESID 66 (A): H 8.465 8.465 8.862 -0.397 RESID 67 (T): N 111.079 111.079 110.286 0.793 RESID 67 (T): HA 4.287 4.287 4.280 0.007 RESID 67 (T): C 175.040 175.040 172.736 2.304 RESID 67 (T): CA 62.505 62.505 62.398 0.107 RESID 67 (T): CB 69.187 69.187 69.291 -0.104 RESID 67 (T): H 8.002 8.002 7.940 0.062 RESID 68 (N): N 120.768 120.768 122.806 -2.038 RESID 68 (N): HA 4.979 4.979 4.520 0.459 RESID 68 (N): C 175.250 175.250 175.047 0.203 RESID 68 (N): CA 53.036 53.036 54.032 -0.996 RESID 68 (N): CB 38.678 38.678 37.557 1.121 RESID 68 (N): H 8.280 8.280 8.426 -0.146 RESID 69 (T): N 112.288 112.288 115.686 -3.398 RESID 69 (T): HA 4.480 4.480 4.252 0.228 RESID 69 (T): C 175.830 175.830 174.622 1.208 RESID 69 (T): CA 62.328 62.328 62.759 -0.431 RESID 69 (T): CB 69.927 69.927 69.511 0.416 RESID 69 (T): H 7.691 7.691 7.668 0.023 RESID 70 (L): N 123.384 123.384 121.533 1.851 RESID 70 (L): HA 4.080 4.080 3.915 0.165 RESID 70 (L): C 177.457 177.457 178.074 -0.617 RESID 70 (L): CA 58.608 58.608 57.751 0.857 RESID 70 (L): CB 41.494 41.494 41.288 0.206 RESID 70 (L): H 8.843 8.843 8.205 0.638 RESID 71 (E): N 116.878 116.878 118.492 -1.614 RESID 71 (E): HA 3.705 3.705 3.911 -0.206 RESID 71 (E): C 179.305 179.305 178.524 0.781 RESID 71 (E): CA 61.171 61.171 58.915 2.256 RESID 71 (E): CB 28.828 28.828 28.737 0.091 RESID 71 (E): H 8.652 8.652 8.379 0.273 RESID 72 (V): N 121.419 121.419 119.487 1.932 RESID 72 (V): HA 3.685 3.685 3.433 0.252 RESID 72 (V): C 177.680 177.680 178.136 -0.456 RESID 72 (V): CA 66.111 66.111 65.764 0.346 RESID 72 (V): CB 31.467 31.467 31.758 -0.291 RESID 72 (V): H 7.559 7.559 7.018 0.541 RESID 73 (H): N 118.272 118.272 118.767 -0.495 RESID 73 (H): HA 4.460 4.460 4.285 0.175 RESID 73 (H): C 178.616 178.616 178.120 0.496 RESID 73 (H): CA 60.206 60.206 58.233 1.973 RESID 73 (H): CB 31.269 31.269 28.776 2.493 RESID 73 (H): H 7.420 7.420 7.434 -0.014 RESID 74 (I): N 118.940 118.940 120.161 -1.221 RESID 74 (I): HA 3.570 3.570 3.687 -0.117 RESID 74 (I): C 177.819 177.819 177.829 -0.010 RESID 74 (I): CA 61.943 61.943 65.668 -3.725 RESID 74 (I): CB 34.275 34.275 37.620 -3.345 RESID 74 (I): H 8.515 8.515 8.245 0.270 RESID 75 (H): N 120.484 120.484 118.565 1.919 RESID 75 (H): HA 4.270 4.270 4.157 0.113 RESID 75 (H): C 177.445 177.445 177.520 -0.075 RESID 75 (H): CA 60.116 60.116 59.182 0.934 RESID 75 (H): CB 28.812 28.812 29.767 -0.955 RESID 75 (H): H 8.189 8.189 8.063 0.126 RESID 76 (N): N 119.098 119.098 118.572 0.526 RESID 76 (N): HA 4.389 4.389 4.709 -0.320 RESID 76 (N): C 178.615 178.615 177.834 0.781 RESID 76 (N): CA 55.505 55.505 55.651 -0.146 RESID 76 (N): CB 37.309 37.309 39.267 -1.958 RESID 76 (N): H 8.456 8.456 8.293 0.163 RESID 77 (L): N 120.517 120.517 121.005 -0.488 RESID 77 (L): HA 3.951 3.951 4.228 -0.277 RESID 77 (L): C 178.945 178.945 178.049 0.896 RESID 77 (L): CA 57.996 57.996 57.540 0.456 RESID 77 (L): CB 43.106 43.106 41.536 1.570 RESID 77 (L): H 8.579 8.579 8.273 0.306 RESID 78 (R): N 119.521 119.521 120.155 -0.634 RESID 78 (R): HA 3.660 3.660 3.837 -0.177 RESID 78 (R): C 178.766 178.766 178.281 0.485 RESID 78 (R): CA 59.435 59.435 60.094 -0.659 RESID 78 (R): CB 30.834 30.834 30.277 0.557 RESID 78 (R): H 8.687 8.687 8.950 -0.263 RESID 79 (E): N 116.882 116.882 116.568 0.314 RESID 79 (E): HA 3.929 3.929 4.130 -0.201 RESID 79 (E): C 178.226 178.226 178.602 -0.376 RESID 79 (E): CA 58.666 58.666 58.716 -0.050 RESID 79 (E): CB 29.551 29.551 28.996 0.555 RESID 79 (E): H 7.717 7.717 7.937 -0.220 RESID 80 (K): N 116.574 116.574 118.466 -1.892 RESID 80 (K): HA 4.252 4.252 4.125 0.127 RESID 80 (K): C 178.413 178.413 178.338 0.075 RESID 80 (K): CA 59.061 59.061 58.783 0.278 RESID 80 (K): CB 34.438 34.438 32.913 1.525 RESID 80 (K): H 7.419 7.419 7.577 -0.158 RESID 81 (I): N 108.393 108.393 111.158 -2.765 RESID 81 (I): HA 4.684 4.684 4.030 0.654 RESID 81 (I): C 174.986 174.986 176.514 -1.528 RESID 81 (I): CA 61.146 61.146 61.953 -0.807 RESID 81 (I): CB 39.212 39.212 38.468 0.744 RESID 81 (I): H 8.162 8.162 7.633 0.529 RESID 82 (G): N 113.636 113.636 109.744 3.892 RESID 82 (G): C 175.419 175.419 175.059 0.360 RESID 82 (G): CA 44.856 44.856 44.904 -0.048 RESID 82 (G): H 7.852 7.852 7.777 0.075 RESID 83 (K): N 125.732 125.732 122.627 3.105 RESID 83 (K): HA 3.730 3.730 3.917 -0.187 RESID 83 (K): C 178.177 178.177 178.336 -0.159 RESID 83 (K): CA 59.922 59.922 59.036 0.886 RESID 83 (K): CB 32.366 32.366 31.778 0.588 RESID 83 (K): H 8.511 8.511 8.012 0.499 RESID 84 (S): N 110.852 110.852 116.424 -5.572 RESID 84 (S): HA 4.346 4.346 4.128 0.218 RESID 84 (S): C 175.008 175.008 176.113 -1.105 RESID 84 (S): CA 58.935 58.935 60.995 -2.060 RESID 84 (S): CB 63.140 63.140 62.847 0.293 RESID 84 (S): H 8.438 8.438 8.137 0.301 RESID 85 (R): N 118.561 118.561 119.195 -0.634 RESID 85 (R): HA 4.230 4.230 4.385 -0.155 RESID 85 (R): C 176.208 176.208 175.715 0.493 RESID 85 (R): CA 57.156 57.156 55.672 1.484 RESID 85 (R): CB 30.388 30.388 29.940 0.448 RESID 85 (R): H 7.656 7.656 7.736 -0.080 RESID 86 (I): N 113.200 113.200 117.237 -4.037 RESID 86 (I): HA 4.895 4.895 4.316 0.579 RESID 86 (I): C 175.573 175.573 175.145 0.428 RESID 86 (I): CA 59.461 59.461 60.132 -0.671 RESID 86 (I): CB 39.188 39.188 42.017 -2.829 RESID 86 (I): H 6.880 6.880 7.767 -0.887 RESID 87 (R): N 128.727 128.727 121.999 6.728 RESID 87 (R): HA 4.797 4.797 4.794 0.003 RESID 87 (R): C 176.501 176.501 175.017 1.484 RESID 87 (R): CA 53.664 53.664 54.888 -1.224 RESID 87 (R): CB 32.011 32.011 33.997 -1.986 RESID 87 (R): H 9.786 9.786 8.342 1.444 RESID 88 (T): N 122.821 122.821 115.314 7.507 RESID 88 (T): HA 4.138 4.138 4.030 0.108 RESID 88 (T): C 173.802 173.802 174.262 -0.460 RESID 88 (T): CA 63.514 63.514 60.947 2.567 RESID 88 (T): CB 68.908 68.908 69.472 -0.564 RESID 88 (T): H 9.421 9.421 8.377 1.044 RESID 89 (V): N 130.400 130.400 125.303 5.097 RESID 89 (V): HA 4.180 4.180 4.179 0.001 RESID 89 (V): CA 61.378 61.378 61.306 0.072 RESID 89 (V): CB 30.886 30.886 32.702 -1.816 RESID 89 (V): H 8.400 8.400 8.008 0.392 RESID 91 (G): C 173.530 173.530 173.398 0.132 RESID 91 (G): CA 45.525 45.525 45.690 -0.165 RESID 92 (F): N 119.601 119.601 119.327 0.274 RESID 92 (F): HA 4.441 4.441 4.797 -0.356 RESID 92 (F): C 174.744 174.744 174.084 0.660 RESID 92 (F): CA 60.054 60.054 58.430 1.624 RESID 92 (F): CB 43.433 43.433 40.718 2.715 RESID 92 (F): H 8.332 8.332 7.953 0.379 RESID 93 (G): N 105.445 105.445 105.633 -0.188 RESID 93 (G): C 171.776 171.776 172.925 -1.149 RESID 93 (G): CA 46.715 46.715 44.179 2.536 RESID 93 (G): H 8.377 8.377 7.724 0.653 RESID 94 (Y): N 122.471 122.471 116.588 5.883 RESID 94 (Y): HA 5.430 5.430 4.760 0.670 RESID 94 (Y): C 172.889 172.889 173.876 -0.987 RESID 94 (Y): CA 57.369 57.369 57.904 -0.535 RESID 94 (Y): CB 44.052 44.052 44.005 0.047 RESID 94 (Y): H 8.475 8.475 8.183 0.292 RESID 95 (M): N 118.643 118.643 119.621 -0.978 RESID 95 (M): HA 4.890 4.890 4.860 0.030 RESID 95 (M): C 173.438 173.438 173.748 -0.310 RESID 95 (M): CA 54.125 54.125 55.485 -1.360 RESID 95 (M): CB 39.364 39.364 36.938 2.426 RESID 95 (M): H 8.936 8.936 8.491 0.445 RESID 96 (L): N 130.194 130.194 126.722 3.472 RESID 96 (L): HA 5.080 5.080 4.615 0.465 RESID 96 (L): C 174.912 174.912 176.453 -1.541 RESID 96 (L): CA 53.482 53.482 53.818 -0.336 RESID 96 (L): CB 43.756 43.756 42.944 0.812 RESID 96 (L): H 9.848 9.848 8.739 1.109 RESID 97 (A): N 131.168 131.168 125.743 5.425 RESID 97 (A): HA 4.336 4.336 4.146 0.190 RESID 97 (A): C 176.560 176.560 178.055 -1.495 RESID 97 (A): CA 51.895 51.895 52.937 -1.042 RESID 97 (A): CB 20.011 20.011 19.405 0.606 RESID 97 (A): H 8.681 8.681 8.317 0.364 RESID 98 (N): N 118.268 118.268 121.433 -3.165 RESID 98 (N): HA 4.680 4.680 4.393 0.287 RESID 98 (N): C 174.939 174.939 175.274 -0.335 RESID 98 (N): CA 52.429 52.429 55.851 -3.422 RESID 98 (N): CB 38.912 38.912 38.791 0.121 RESID 98 (N): H 8.654 8.654 8.658 -0.004 RESID 99 (N): N 117.488 117.488 114.324 3.164 RESID 99 (N): HA 4.800 4.800 4.879 -0.079 RESID 99 (N): C 174.744 174.744 174.900 -0.156 RESID 99 (N): CA 53.048 53.048 53.167 -0.119 RESID 99 (N): CB 39.039 39.039 39.240 -0.201 RESID 99 (N): H 8.131 8.131 8.314 -0.183 RESID 100 (I): N 118.881 118.881 118.704 0.177 RESID 100 (I): HA 4.240 4.240 4.019 0.221 RESID 100 (I): C 175.769 175.769 176.381 -0.612 RESID 100 (I): CA 61.004 61.004 62.185 -1.181 RESID 100 (I): CB 38.679 38.679 37.893 0.786 RESID 100 (I): H 8.139 8.139 8.004 0.135 RESID 101 (D): N 123.516 123.516 119.523 3.993 RESID 101 (D): HA 4.720 4.720 4.507 0.213 RESID 101 (D): C 176.210 176.210 176.842 -0.632 RESID 101 (D): CA 54.513 54.513 56.152 -1.639 RESID 101 (D): CB 41.221 41.221 40.805 0.416 RESID 101 (D): H 8.426 8.426 8.506 -0.080 RESID 102 (T): N 113.358 113.358 112.838 0.520 RESID 102 (T): HA 4.360 4.360 4.339 0.021 RESID 102 (T): C 173.733 173.733 173.764 -0.031 RESID 102 (T): CA 61.477 61.477 62.008 -0.531 RESID 102 (T): CB 69.788 69.788 70.239 -0.451 RESID 102 (T): H 8.045 8.045 7.610 0.435 N HA C CA CB H RESID 3 (G): 1.524 ----- 1.003 -0.135 ----- 0.054 RESID 4 (D): 5.210 -0.101 2.126 1.210 -1.017 0.510 RESID 5 (N): 2.822 -0.070 0.706 -0.004 -0.393 -0.050 RESID 6 (E): 2.369 0.179 1.730 -0.426 -0.359 -0.060 RESID 7 (I): 7.301 -0.202 0.828 0.383 -0.334 0.244 RESID 8 (S): 3.300 0.153 0.149 0.126 0.475 0.480 RESID 9 (V): -1.573 -0.196 0.561 -0.330 1.341 -0.058 RESID 10 (G): 0.808 ----- 0.223 0.829 ----- 0.518 RESID 11 (N): 1.042 -0.157 0.399 0.140 -1.789 0.133 RESID 12 (L): 1.433 0.266 -0.273 -0.040 1.643 0.891 RESID 13 (R): 1.644 0.179 -1.330 0.194 1.565 0.857 RESID 14 (L): 4.319 0.356 0.281 -0.341 -0.141 0.313 RESID 15 (N): -0.810 0.114 -0.034 -0.071 0.709 0.376 RESID 16 (V): -0.833 -0.026 0.921 -0.134 -0.003 0.346 RESID 17 (T): 2.496 0.257 0.393 1.188 -0.079 0.177 RESID 18 (R): -1.495 -0.207 -0.903 -0.456 0.363 -0.182 RESID 19 (R): -0.871 0.309 0.085 -0.200 -1.357 -0.170 RESID 20 (L): 0.010 -0.028 0.464 -0.634 0.432 -0.435 RESID 21 (V): 2.958 0.250 -0.940 -0.474 -0.069 0.283 RESID 22 (W): 0.390 0.029 0.140 1.003 -0.088 0.965 RESID 23 (L): 2.651 0.282 0.610 -1.166 -1.026 -0.324 RESID 24 (G): 0.624 ----- -0.107 1.394 ----- 0.644 RESID 25 (E): 11.657 0.488 0.541 -1.750 1.410 0.143 RESID 26 (T): 6.608 -0.358 -0.561 1.852 -0.672 0.588 RESID 27 (A): 3.157 0.152 0.663 0.163 -0.913 0.268 RESID 28 (L): -1.539 -0.009 -0.080 -1.235 -0.249 0.857 RESID 29 (D): -2.008 -0.025 -0.499 0.067 0.275 0.187 RESID 30 (L): 3.235 0.013 1.653 -0.048 -0.756 0.104 RESID 31 (T): 3.659 0.243 -1.104 0.021 -0.724 0.164 RESID 32 (P): ----- 0.209 -0.059 0.377 0.214 ----- RESID 33 (K): 0.385 0.046 -0.697 -0.411 0.735 -0.328 RESID 34 (E): -0.449 -0.349 -0.342 0.328 1.148 -0.449 RESID 35 (Y): -1.134 -0.426 0.462 0.841 -0.123 1.394 RESID 36 (A): 1.520 -0.364 1.154 0.577 -0.024 0.323 RESID 37 (L): -4.011 -0.373 -1.086 -0.388 0.946 -0.075 RESID 38 (L): -1.024 -0.002 0.144 -0.871 -0.205 -0.085 RESID 39 (S): -1.426 -0.278 -1.028 0.130 5.319 0.432 RESID 40 (R): 0.171 -0.165 0.278 -0.064 -1.452 -0.462 RESID 41 (L): -5.254 -0.040 1.790 0.037 0.052 0.007 RESID 42 (M): 0.119 -0.169 -0.010 0.883 0.698 0.464 RESID 43 (M): -0.580 -0.074 0.562 0.029 -0.499 0.749 RESID 44 (K): 0.049 0.089 0.087 -2.005 -0.809 -0.207 RESID 45 (A): 0.631 -0.047 0.625 1.262 0.256 -1.005 RESID 46 (G): -1.718 ----- -0.672 0.533 ----- 0.078 RESID 47 (S): -0.691 0.216 -1.938 0.216 0.151 1.114 RESID 48 (P): ----- -0.444 -0.406 -0.212 1.109 ----- RESID 49 (V): -0.233 0.079 -0.396 0.344 -0.722 0.365 RESID 50 (H): 2.187 -0.676 1.657 2.881 0.713 -0.076 RESID 51 (R): -2.489 -0.037 -0.496 0.842 -0.087 -0.015 RESID 52 (E): 1.512 0.217 0.675 0.616 0.544 3.578 RESID 53 (I): 0.551 0.171 -0.056 -1.229 -0.121 -0.200 RESID 54 (L): -0.011 -0.135 -0.446 -0.152 -0.102 -0.188 RESID 55 (Y): -3.066 -0.042 0.555 -0.255 -0.516 0.931 RESID 56 (N): -1.373 -0.104 1.637 0.179 0.250 -0.248 RESID 57 (D): -1.289 0.062 0.283 0.761 0.238 0.439 RESID 58 (I): -7.634 0.580 -0.086 -2.081 0.329 -0.046 RESID 59 (Y): 6.789 -0.295 0.862 2.354 -2.581 -0.276 RESID 60 (S): 4.760 -0.119 0.107 -1.378 0.947 -0.712 RESID 61 (W): -0.784 -0.207 0.078 -0.152 -1.081 -0.257 RESID 62 (D): 1.773 -0.049 -0.466 -1.557 -0.064 -0.403 RESID 63 (N): -4.466 -0.168 -1.001 -1.441 -0.593 -0.676 RESID 64 (E): 3.346 -0.031 0.530 -0.419 -0.294 -0.204 RESID 65 (P): ----- -0.244 0.915 1.099 -0.136 ----- RESID 66 (A): -5.105 0.173 0.702 -0.965 -0.283 -0.397 RESID 67 (T): 0.793 0.007 2.304 0.107 -0.104 0.062 RESID 68 (N): -2.038 0.459 0.203 -0.996 1.121 -0.146 RESID 69 (T): -3.398 0.228 1.208 -0.431 0.416 0.023 RESID 70 (L): 1.851 0.165 -0.617 0.857 0.206 0.638 RESID 71 (E): -1.614 -0.206 0.781 2.256 0.091 0.273 RESID 72 (V): 1.932 0.252 -0.456 0.346 -0.291 0.541 RESID 73 (H): -0.495 0.175 0.496 1.973 2.493 -0.014 RESID 74 (I): -1.221 -0.117 -0.010 -3.725 -3.345 0.270 RESID 75 (H): 1.919 0.113 -0.075 0.934 -0.955 0.126 RESID 76 (N): 0.526 -0.320 0.781 -0.146 -1.958 0.163 RESID 77 (L): -0.488 -0.277 0.896 0.456 1.570 0.306 RESID 78 (R): -0.634 -0.177 0.485 -0.659 0.557 -0.263 RESID 79 (E): 0.314 -0.201 -0.376 -0.050 0.555 -0.220 RESID 80 (K): -1.892 0.127 0.075 0.278 1.525 -0.158 RESID 81 (I): -2.765 0.654 -1.528 -0.807 0.744 0.529 RESID 82 (G): 3.892 ----- 0.360 -0.048 ----- 0.075 RESID 83 (K): 3.105 -0.187 -0.159 0.886 0.588 0.499 RESID 84 (S): -5.572 0.218 -1.105 -2.060 0.293 0.301 RESID 85 (R): -0.634 -0.155 0.493 1.484 0.448 -0.080 RESID 86 (I): -4.037 0.579 0.428 -0.671 -2.829 -0.887 RESID 87 (R): 6.728 0.003 1.484 -1.224 -1.986 1.444 RESID 88 (T): 7.507 0.108 -0.460 2.567 -0.564 1.044 RESID 89 (V): 5.097 0.001 ----- 0.072 -1.816 0.392 RESID 91 (G): ----- ----- 0.132 -0.165 ----- ----- RESID 92 (F): 0.274 -0.356 0.660 1.624 2.715 0.379 RESID 93 (G): -0.188 ----- -1.149 2.536 ----- 0.653 RESID 94 (Y): 5.883 0.670 -0.987 -0.535 0.047 0.292 RESID 95 (M): -0.978 0.030 -0.310 -1.360 2.426 0.445 RESID 96 (L): 3.472 0.465 -1.541 -0.336 0.812 1.109 RESID 97 (A): 5.425 0.190 -1.495 -1.042 0.606 0.364 RESID 98 (N): -3.165 0.287 -0.335 -3.422 0.121 -0.004 RESID 99 (N): 3.164 -0.079 -0.156 -0.119 -0.201 -0.183 RESID 100 (I): 0.177 0.221 -0.612 -1.181 0.786 0.135 RESID 101 (D): 3.993 0.213 -0.632 -1.639 0.416 -0.080 RESID 102 (T): 0.520 0.021 -0.031 -0.531 -0.451 0.435 DATA CS_STAT_INFO N RMS: 3.260 ppm Count: 96 Average Difference: -0.750 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 107 Average Difference: -0.058 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 99 Average Difference: -0.106 +/- 0.832 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 100 Average Difference: 0.021 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 93 Average Difference: -0.072 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 96 Average Difference: -0.211 +/- 0.576 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 118.018 3.972 RESID 2 (Q): HA 4.337 4.337 4.204 0.133 RESID 2 (Q): C 176.320 176.320 174.898 1.422 RESID 2 (Q): CA 56.295 56.295 56.265 0.030 RESID 2 (Q): CB 29.270 29.270 27.918 1.353 RESID 2 (Q): H 8.705 8.705 8.794 -0.089 RESID 3 (G): N 110.481 110.481 107.450 3.031 RESID 3 (G): C 174.116 174.116 173.353 0.763 RESID 3 (G): CA 45.115 45.115 45.017 0.098 RESID 3 (G): H 8.540 8.540 8.197 0.343 RESID 4 (D): N 120.750 120.750 119.236 1.514 RESID 4 (D): HA 4.641 4.641 4.463 0.178 RESID 4 (D): C 175.974 175.974 174.843 1.131 RESID 4 (D): CA 54.456 54.456 54.853 -0.397 RESID 4 (D): CB 41.190 41.190 40.864 0.326 RESID 4 (D): H 8.251 8.251 8.147 0.104 RESID 5 (N): N 118.421 118.421 118.143 0.278 RESID 5 (N): HA 4.761 4.761 4.719 0.042 RESID 5 (N): C 174.017 174.017 172.704 1.313 RESID 5 (N): CA 53.354 53.354 53.547 -0.193 RESID 5 (N): CB 38.936 38.936 40.214 -1.278 RESID 5 (N): H 8.513 8.513 8.467 0.046 RESID 6 (E): N 120.905 120.905 124.268 -3.363 RESID 6 (E): HA 5.472 5.472 5.433 0.039 RESID 6 (E): C 175.808 175.808 174.431 1.377 RESID 6 (E): CA 55.095 55.095 55.119 -0.024 RESID 6 (E): CB 33.013 33.013 32.823 0.190 RESID 6 (E): H 8.116 8.116 8.300 -0.184 RESID 7 (I): N 122.567 122.567 120.263 2.304 RESID 7 (I): HA 4.534 4.534 4.744 -0.210 RESID 7 (I): C 174.653 174.653 173.650 1.003 RESID 7 (I): CA 60.113 60.113 59.836 0.277 RESID 7 (I): CB 41.342 41.342 41.998 -0.656 RESID 7 (I): H 8.966 8.966 8.900 0.066 RESID 8 (S): N 120.446 120.446 117.181 3.265 RESID 8 (S): HA 5.536 5.536 5.487 0.049 RESID 8 (S): C 174.082 174.082 173.637 0.445 RESID 8 (S): CA 57.050 57.050 57.007 0.043 RESID 8 (S): CB 65.470 65.470 65.441 0.029 RESID 8 (S): H 8.773 8.773 8.348 0.425 RESID 9 (V): N 124.896 124.896 124.334 0.562 RESID 9 (V): HA 4.190 4.190 4.407 -0.217 RESID 9 (V): C 176.141 176.141 175.804 0.337 RESID 9 (V): CA 61.298 61.298 61.572 -0.274 RESID 9 (V): CB 33.763 33.763 32.002 1.761 RESID 9 (V): H 8.874 8.874 8.829 0.045 RESID 10 (G): N 117.992 117.992 118.062 -0.070 RESID 10 (G): C 174.785 174.785 174.771 0.014 RESID 10 (G): CA 47.330 47.330 46.448 0.882 RESID 10 (G): H 9.114 9.114 8.754 0.360 RESID 11 (N): N 124.908 124.908 123.586 1.322 RESID 11 (N): HA 4.688 4.688 4.860 -0.172 RESID 11 (N): C 174.765 174.765 174.328 0.437 RESID 11 (N): CA 52.878 52.878 52.853 0.024 RESID 11 (N): CB 37.277 37.277 39.133 -1.855 RESID 11 (N): H 8.609 8.609 8.518 0.091 RESID 12 (L): N 123.550 123.550 122.101 1.449 RESID 12 (L): HA 5.415 5.415 5.206 0.209 RESID 12 (L): C 175.653 175.653 175.982 -0.329 RESID 12 (L): CA 53.937 53.937 53.842 0.095 RESID 12 (L): CB 44.438 44.438 42.174 2.264 RESID 12 (L): H 8.256 8.256 7.365 0.891 RESID 13 (R): N 124.719 124.719 123.995 0.724 RESID 13 (R): HA 5.227 5.227 4.915 0.312 RESID 13 (R): C 173.394 173.394 175.022 -1.628 RESID 13 (R): CA 55.017 55.017 55.207 -0.190 RESID 13 (R): CB 34.507 34.507 32.233 2.274 RESID 13 (R): H 9.169 9.169 8.279 0.890 RESID 14 (L): N 127.743 127.743 125.705 2.038 RESID 14 (L): HA 5.316 5.316 4.694 0.622 RESID 14 (L): C 174.807 174.807 175.280 -0.473 RESID 14 (L): CA 53.816 53.816 54.324 -0.508 RESID 14 (L): CB 45.806 45.806 43.883 1.923 RESID 14 (L): H 9.394 9.394 9.029 0.365 RESID 15 (N): N 125.577 125.577 124.085 1.492 RESID 15 (N): HA 5.407 5.407 5.252 0.155 RESID 15 (N): C 175.621 175.621 175.256 0.365 RESID 15 (N): CA 52.044 52.044 52.763 -0.719 RESID 15 (N): CB 40.067 40.067 40.449 -0.382 RESID 15 (N): H 9.520 9.520 8.402 1.118 RESID 16 (V): N 123.478 123.478 125.454 -1.976 RESID 16 (V): HA 4.080 4.080 4.049 0.031 RESID 16 (V): C 177.902 177.902 177.502 0.400 RESID 16 (V): CA 64.414 64.414 65.135 -0.721 RESID 16 (V): CB 32.204 32.204 31.507 0.697 RESID 16 (V): H 8.759 8.759 8.462 0.297 RESID 17 (T): N 117.004 117.004 115.181 1.823 RESID 17 (T): HA 4.340 4.340 4.001 0.339 RESID 17 (T): C 176.177 176.177 175.887 0.290 RESID 17 (T): CA 65.922 65.922 65.612 0.309 RESID 17 (T): CB 68.899 68.899 69.219 -0.320 RESID 17 (T): H 8.045 8.045 7.713 0.332 RESID 18 (R): N 117.565 117.565 118.209 -0.644 RESID 18 (R): HA 4.198 4.198 4.345 -0.147 RESID 18 (R): C 174.802 174.802 175.675 -0.873 RESID 18 (R): CA 55.605 55.605 55.877 -0.272 RESID 18 (R): CB 31.225 31.225 30.514 0.711 RESID 18 (R): H 8.035 8.035 8.359 -0.324 RESID 19 (R): N 117.471 117.471 117.363 0.108 RESID 19 (R): HA 3.914 3.914 3.388 0.526 RESID 19 (R): C 174.359 174.359 174.372 -0.013 RESID 19 (R): CA 56.487 56.487 56.681 -0.195 RESID 19 (R): CB 26.248 26.248 27.101 -0.853 RESID 19 (R): H 7.877 7.877 7.994 -0.117 RESID 20 (L): N 118.701 118.701 119.740 -1.039 RESID 20 (L): HA 4.530 4.530 4.515 0.015 RESID 20 (L): C 174.619 174.619 173.924 0.695 RESID 20 (L): CA 52.854 52.854 54.013 -1.159 RESID 20 (L): CB 47.247 47.247 45.977 1.270 RESID 20 (L): H 7.565 7.565 7.771 -0.206 RESID 21 (V): N 120.636 120.636 122.742 -2.106 RESID 21 (V): HA 5.197 5.197 5.021 0.176 RESID 21 (V): C 174.036 174.036 174.973 -0.937 RESID 21 (V): CA 59.871 59.871 60.071 -0.200 RESID 21 (V): CB 34.448 34.448 34.272 0.176 RESID 21 (V): H 8.466 8.466 8.419 0.047 RESID 22 (W): N 126.709 126.709 126.301 0.408 RESID 22 (W): HA 5.130 5.130 5.317 -0.187 RESID 22 (W): C 174.877 174.877 174.573 0.304 RESID 22 (W): CA 57.067 57.067 56.235 0.832 RESID 22 (W): CB 33.137 33.137 32.709 0.428 RESID 22 (W): H 9.596 9.596 8.757 0.839 RESID 23 (L): N 123.443 123.443 123.818 -0.375 RESID 23 (L): HA 5.034 5.034 4.731 0.303 RESID 23 (L): C 177.552 177.552 177.056 0.496 RESID 23 (L): CA 53.427 53.427 53.668 -0.241 RESID 23 (L): CB 43.922 43.922 43.715 0.207 RESID 23 (L): H 8.834 8.834 9.261 -0.427 RESID 24 (G): N 117.546 117.546 117.333 0.213 RESID 24 (G): C 174.915 174.915 175.082 -0.167 RESID 24 (G): CA 47.220 47.220 45.666 1.554 RESID 24 (G): H 9.401 9.401 8.729 0.672 RESID 25 (E): N 124.565 124.565 114.627 9.938 RESID 25 (E): HA 4.328 4.328 3.916 0.412 RESID 25 (E): C 176.350 176.350 175.052 1.298 RESID 25 (E): CA 56.400 56.400 58.181 -1.782 RESID 25 (E): CB 29.811 29.811 29.559 0.252 RESID 25 (E): H 9.051 9.051 8.544 0.507 RESID 26 (T): N 117.538 117.538 111.311 6.227 RESID 26 (T): HA 4.305 4.305 4.631 -0.326 RESID 26 (T): C 173.226 173.226 173.739 -0.513 RESID 26 (T): CA 62.118 62.118 60.684 1.434 RESID 26 (T): CB 70.399 70.399 70.806 -0.407 RESID 26 (T): H 8.140 8.140 7.518 0.622 RESID 27 (A): N 131.183 131.183 128.728 2.455 RESID 27 (A): HA 4.090 4.090 3.789 0.301 RESID 27 (A): C 177.483 177.483 176.813 0.670 RESID 27 (A): CA 52.434 52.434 52.490 -0.056 RESID 27 (A): CB 17.915 17.915 18.648 -0.733 RESID 27 (A): H 8.937 8.937 8.684 0.253 RESID 28 (L): N 124.160 124.160 125.524 -1.364 RESID 28 (L): HA 4.336 4.336 4.310 0.026 RESID 28 (L): C 176.114 176.114 176.212 -0.098 RESID 28 (L): CA 53.606 53.606 54.900 -1.294 RESID 28 (L): CB 43.322 43.322 43.309 0.013 RESID 28 (L): H 8.663 8.663 8.266 0.397 RESID 29 (D): N 124.715 124.715 128.067 -3.352 RESID 29 (D): HA 4.710 4.710 4.798 -0.088 RESID 29 (D): C 174.721 174.721 175.002 -0.281 RESID 29 (D): CA 53.324 53.324 53.959 -0.635 RESID 29 (D): CB 40.336 40.336 40.144 0.192 RESID 29 (D): H 8.690 8.690 8.628 0.062 RESID 30 (L): N 123.472 123.472 120.152 3.320 RESID 30 (L): HA 4.831 4.831 4.907 -0.076 RESID 30 (L): C 177.944 177.944 175.917 2.027 RESID 30 (L): CA 52.937 52.937 53.438 -0.501 RESID 30 (L): CB 43.980 43.980 44.390 -0.410 RESID 30 (L): H 7.969 7.969 7.562 0.407 RESID 31 (T): N 115.969 115.969 113.086 2.883 RESID 31 (T): HA 4.700 4.700 4.466 0.234 RESID 31 (T): C 173.645 173.645 174.794 -1.149 RESID 31 (T): CA 60.704 60.704 60.114 0.590 RESID 31 (T): CB 67.869 67.869 68.700 -0.831 RESID 31 (T): H 8.864 8.864 8.294 0.570 RESID 32 (P): HA 4.280 4.280 4.043 0.237 RESID 32 (P): C 178.657 178.657 178.592 0.065 RESID 32 (P): CA 66.504 66.504 65.853 0.651 RESID 32 (P): CB 31.979 31.979 31.770 0.209 RESID 33 (K): N 116.417 116.417 115.129 1.288 RESID 33 (K): HA 3.924 3.924 3.955 -0.031 RESID 33 (K): C 178.084 178.084 178.930 -0.846 RESID 33 (K): CA 59.665 59.665 59.896 -0.231 RESID 33 (K): CB 32.572 32.572 31.654 0.918 RESID 33 (K): H 8.044 8.044 8.393 -0.349 RESID 34 (E): N 118.272 118.272 119.174 -0.902 RESID 34 (E): HA 3.620 3.620 4.074 -0.454 RESID 34 (E): C 178.512 178.512 178.326 0.186 RESID 34 (E): CA 59.544 59.544 58.744 0.800 RESID 34 (E): CB 30.521 30.521 29.004 1.517 RESID 34 (E): H 7.376 7.376 8.048 -0.672 RESID 35 (Y): N 118.351 118.351 120.366 -2.015 RESID 35 (Y): HA 3.697 3.697 4.120 -0.423 RESID 35 (Y): C 177.597 177.597 176.736 0.861 RESID 35 (Y): CA 62.301 62.301 61.584 0.717 RESID 35 (Y): CB 37.934 37.934 38.020 -0.086 RESID 35 (Y): H 8.950 8.950 7.692 1.258 RESID 36 (A): N 123.913 123.913 121.559 2.354 RESID 36 (A): HA 3.743 3.743 4.102 -0.359 RESID 36 (A): C 180.061 180.061 179.467 0.594 RESID 36 (A): CA 55.413 55.413 54.616 0.797 RESID 36 (A): CB 18.062 18.062 18.385 -0.323 RESID 36 (A): H 8.147 8.147 7.331 0.816 RESID 37 (L): N 116.924 116.924 120.448 -3.524 RESID 37 (L): HA 3.910 3.910 4.089 -0.179 RESID 37 (L): C 177.760 177.760 178.847 -1.087 RESID 37 (L): CA 57.336 57.336 57.612 -0.276 RESID 37 (L): CB 43.043 43.043 42.075 0.968 RESID 37 (L): H 7.651 7.651 7.538 0.113 RESID 38 (L): N 118.232 118.232 119.113 -0.881 RESID 38 (L): HA 3.870 3.870 3.846 0.024 RESID 38 (L): C 178.524 178.524 178.381 0.143 RESID 38 (L): CA 57.397 57.397 57.924 -0.527 RESID 38 (L): CB 41.129 41.129 41.502 -0.373 RESID 38 (L): H 8.550 8.550 8.687 -0.137 RESID 39 (S): N 113.045 113.045 114.251 -1.206 RESID 39 (S): HA 3.700 3.700 4.070 -0.370 RESID 39 (S): C 175.854 175.854 177.044 -1.190 RESID 39 (S): CA 62.126 62.126 61.556 0.570 RESID 39 (S): CB 68.227 68.227 62.334 5.893 RESID 39 (S): H 8.540 8.540 7.974 0.566 RESID 40 (R): N 121.521 121.521 120.865 0.656 RESID 40 (R): HA 4.010 4.010 4.230 -0.220 RESID 40 (R): C 178.731 178.731 178.400 0.331 RESID 40 (R): CA 58.311 58.311 57.698 0.613 RESID 40 (R): CB 28.525 28.525 30.066 -1.541 RESID 40 (R): H 7.112 7.112 7.625 -0.513 RESID 41 (L): N 115.939 115.939 119.393 -3.454 RESID 41 (L): HA 3.992 3.992 4.010 -0.018 RESID 41 (L): C 180.049 180.049 179.579 0.470 RESID 41 (L): CA 57.836 57.836 58.070 -0.234 RESID 41 (L): CB 42.016 42.016 41.460 0.556 RESID 41 (L): H 7.960 7.960 7.563 0.397 RESID 42 (M): N 116.335 116.335 116.216 0.119 RESID 42 (M): HA 3.877 3.877 4.252 -0.375 RESID 42 (M): C 178.748 178.748 178.286 0.462 RESID 42 (M): CA 59.530 59.530 57.539 1.991 RESID 42 (M): CB 33.449 33.449 31.843 1.606 RESID 42 (M): H 8.825 8.825 8.403 0.422 RESID 43 (M): N 119.000 119.000 121.075 -2.075 RESID 43 (M): HA 4.137 4.137 4.256 -0.119 RESID 43 (M): C 176.813 176.813 177.066 -0.253 RESID 43 (M): CA 58.405 58.405 57.972 0.433 RESID 43 (M): CB 32.382 32.382 32.848 -0.466 RESID 43 (M): H 8.250 8.250 7.504 0.746 RESID 44 (K): N 117.715 117.715 117.274 0.441 RESID 44 (K): HA 4.631 4.631 4.573 0.058 RESID 44 (K): C 175.226 175.226 174.873 0.353 RESID 44 (K): CA 52.826 52.826 54.660 -1.834 RESID 44 (K): CB 31.471 31.471 32.508 -1.037 RESID 44 (K): H 7.088 7.088 7.471 -0.383 RESID 45 (A): N 122.613 122.613 122.366 0.247 RESID 45 (A): HA 4.319 4.319 4.259 0.060 RESID 45 (A): C 178.994 178.994 178.353 0.641 RESID 45 (A): CA 54.674 54.674 53.867 0.807 RESID 45 (A): CB 19.397 19.397 18.683 0.714 RESID 45 (A): H 6.952 6.952 7.400 -0.448 RESID 46 (G): N 109.561 109.561 112.036 -2.475 RESID 46 (G): C 173.547 173.547 174.417 -0.870 RESID 46 (G): CA 45.466 45.466 45.058 0.408 RESID 46 (G): H 8.944 8.944 8.800 0.144 RESID 47 (S): N 116.886 116.886 116.529 0.357 RESID 47 (S): HA 5.130 5.130 4.995 0.135 RESID 47 (S): C 170.481 170.481 172.112 -1.631 RESID 47 (S): CA 55.988 55.988 55.796 0.192 RESID 47 (S): CB 65.098 65.098 64.906 0.191 RESID 47 (S): H 8.759 8.759 7.962 0.797 RESID 48 (P): HA 4.418 4.418 4.903 -0.485 RESID 48 (P): C 175.854 175.854 176.284 -0.430 RESID 48 (P): CA 62.446 62.446 62.411 0.035 RESID 48 (P): CB 32.909 32.909 32.221 0.688 RESID 49 (V): N 124.173 124.173 124.973 -0.800 RESID 49 (V): HA 4.411 4.411 4.210 0.201 RESID 49 (V): C 175.186 175.186 175.691 -0.505 RESID 49 (V): CA 61.459 61.459 61.299 0.160 RESID 49 (V): CB 33.496 33.496 33.109 0.387 RESID 49 (V): H 9.235 9.235 8.625 0.610 RESID 50 (H): N 128.035 128.035 126.357 1.678 RESID 50 (H): HA 3.570 3.570 4.263 -0.693 RESID 50 (H): C 177.130 177.130 175.948 1.182 RESID 50 (H): CA 58.453 58.453 55.745 2.708 RESID 50 (H): CB 31.542 31.542 31.122 0.420 RESID 50 (H): H 8.791 8.791 8.818 -0.027 RESID 51 (R): N 125.631 125.631 126.564 -0.933 RESID 51 (R): HA 3.880 3.880 3.888 -0.008 RESID 51 (R): C 176.786 176.786 177.527 -0.741 RESID 51 (R): CA 60.079 60.079 59.169 0.910 RESID 51 (R): CB 30.150 30.150 29.738 0.411 RESID 51 (R): H 8.544 8.544 8.535 0.009 RESID 52 (E): N 120.964 120.964 119.202 1.762 RESID 52 (E): HA 4.080 4.080 3.979 0.101 RESID 52 (E): C 179.334 179.334 178.251 1.083 RESID 52 (E): CA 59.769 59.769 58.342 1.427 RESID 52 (E): CB 29.228 29.228 29.126 0.102 RESID 52 (E): H 10.831 10.831 7.126 3.705 RESID 53 (I): N 119.337 119.337 118.662 0.675 RESID 53 (I): HA 3.871 3.871 3.876 -0.005 RESID 53 (I): C 178.080 178.080 177.840 0.240 RESID 53 (I): CA 63.110 63.110 64.316 -1.206 RESID 53 (I): CB 37.496 37.496 38.425 -0.929 RESID 53 (I): H 7.239 7.239 7.674 -0.435 RESID 54 (L): N 118.502 118.502 117.595 0.907 RESID 54 (L): HA 4.160 4.160 4.528 -0.368 RESID 54 (L): C 178.676 178.676 178.829 -0.153 RESID 54 (L): CA 57.074 57.074 57.145 -0.071 RESID 54 (L): CB 41.323 41.323 41.096 0.227 RESID 54 (L): H 7.198 7.198 7.530 -0.332 RESID 55 (Y): N 117.114 117.114 120.700 -3.586 RESID 55 (Y): HA 4.135 4.135 4.136 -0.001 RESID 55 (Y): C 177.987 177.987 176.512 1.475 RESID 55 (Y): CA 61.137 61.137 61.427 -0.290 RESID 55 (Y): CB 38.107 38.107 38.394 -0.287 RESID 55 (Y): H 8.872 8.872 7.754 1.118 RESID 56 (N): N 116.720 116.720 115.759 0.961 RESID 56 (N): HA 4.485 4.485 4.579 -0.094 RESID 56 (N): C 177.439 177.439 176.395 1.044 RESID 56 (N): CA 56.013 56.013 55.944 0.069 RESID 56 (N): CB 38.290 38.290 37.983 0.307 RESID 56 (N): H 7.796 7.796 7.958 -0.162 RESID 57 (D): N 118.532 118.532 121.234 -2.702 RESID 57 (D): HA 4.540 4.540 4.416 0.124 RESID 57 (D): C 177.886 177.886 177.628 0.258 RESID 57 (D): CA 57.086 57.086 56.609 0.477 RESID 57 (D): CB 40.880 40.880 40.623 0.257 RESID 57 (D): H 7.842 7.842 7.733 0.109 RESID 58 (I): N 109.975 109.975 117.423 -7.448 RESID 58 (I): HA 4.300 4.300 3.779 0.521 RESID 58 (I): C 175.916 175.916 176.086 -0.170 RESID 58 (I): CA 61.340 61.340 63.133 -1.793 RESID 58 (I): CB 38.830 38.830 38.433 0.397 RESID 58 (I): H 7.277 7.277 7.383 -0.106 RESID 59 (Y): N 122.761 122.761 117.991 4.770 RESID 59 (Y): HA 4.296 4.296 4.534 -0.238 RESID 59 (Y): C 176.037 176.037 176.172 -0.135 RESID 59 (Y): CA 59.170 59.170 56.740 2.430 RESID 59 (Y): CB 38.277 38.277 39.995 -1.718 RESID 59 (Y): H 7.788 7.788 7.617 0.171 RESID 60 (S): N 117.350 117.350 122.260 -4.910 RESID 60 (S): HA 4.292 4.292 4.434 -0.142 RESID 60 (S): C 174.206 174.206 174.084 0.122 RESID 60 (S): CA 57.976 57.976 58.576 -0.600 RESID 60 (S): CB 63.884 63.884 62.238 1.646 RESID 60 (S): H 7.721 7.721 9.086 -1.365 RESID 61 (W): N 122.170 122.170 122.391 -0.221 RESID 61 (W): HA 4.477 4.477 4.384 0.093 RESID 61 (W): C 175.798 175.798 175.358 0.440 RESID 61 (W): CA 57.863 57.863 58.349 -0.486 RESID 61 (W): CB 28.826 28.826 28.101 0.725 RESID 61 (W): H 7.990 7.990 8.328 -0.338 RESID 62 (D): N 119.118 119.118 121.442 -2.324 RESID 62 (D): HA 4.440 4.440 4.280 0.160 RESID 62 (D): C 175.559 175.559 175.616 -0.057 RESID 62 (D): CA 53.811 53.811 54.729 -0.918 RESID 62 (D): CB 40.716 40.716 40.960 -0.244 RESID 62 (D): H 7.900 7.900 8.410 -0.510 RESID 63 (N): N 117.586 117.586 118.131 -0.545 RESID 63 (N): HA 4.546 4.546 4.394 0.152 RESID 63 (N): C 174.737 174.737 173.981 0.756 RESID 63 (N): CA 53.158 53.158 53.221 -0.063 RESID 63 (N): CB 38.743 38.743 38.029 0.714 RESID 63 (N): H 8.080 8.080 8.227 -0.147 RESID 64 (E): N 121.831 121.831 120.096 1.735 RESID 64 (E): HA 4.580 4.580 4.369 0.211 RESID 64 (E): C 174.706 174.706 174.446 0.260 RESID 64 (E): CA 54.760 54.760 57.213 -2.453 RESID 64 (E): CB 29.829 29.829 29.683 0.146 RESID 64 (E): H 8.224 8.224 8.524 -0.300 RESID 65 (P): HA 4.394 4.394 4.570 -0.176 RESID 65 (P): C 177.312 177.312 175.748 1.564 RESID 65 (P): CA 63.824 63.824 62.291 1.533 RESID 65 (P): CB 31.871 31.871 30.649 1.222 RESID 66 (A): N 122.755 122.755 125.948 -3.193 RESID 66 (A): HA 4.350 4.350 4.145 0.205 RESID 66 (A): C 178.352 178.352 177.688 0.664 RESID 66 (A): CA 52.848 52.848 53.194 -0.346 RESID 66 (A): CB 19.086 19.086 18.882 0.204 RESID 66 (A): H 8.465 8.465 7.890 0.575 RESID 67 (T): N 111.079 111.079 112.909 -1.830 RESID 67 (T): HA 4.287 4.287 4.128 0.159 RESID 67 (T): C 175.040 175.040 174.360 0.680 RESID 67 (T): CA 62.505 62.505 61.708 0.797 RESID 67 (T): CB 69.187 69.187 69.606 -0.419 RESID 67 (T): H 8.002 8.002 7.591 0.411 RESID 68 (N): N 120.768 120.768 120.326 0.442 RESID 68 (N): HA 4.979 4.979 4.532 0.447 RESID 68 (N): C 175.250 175.250 174.642 0.608 RESID 68 (N): CA 53.036 53.036 54.113 -1.077 RESID 68 (N): CB 38.678 38.678 38.834 -0.156 RESID 68 (N): H 8.280 8.280 8.637 -0.357 RESID 69 (T): N 112.288 112.288 118.091 -5.803 RESID 69 (T): HA 4.480 4.480 4.441 0.039 RESID 69 (T): C 175.830 175.830 175.440 0.390 RESID 69 (T): CA 62.328 62.328 63.616 -1.288 RESID 69 (T): CB 69.927 69.927 69.909 0.018 RESID 69 (T): H 7.691 7.691 8.443 -0.752 RESID 70 (L): N 123.384 123.384 121.518 1.866 RESID 70 (L): HA 4.080 4.080 4.395 -0.315 RESID 70 (L): C 177.457 177.457 178.060 -0.603 RESID 70 (L): CA 58.608 58.608 58.608 0.000 RESID 70 (L): CB 41.494 41.494 41.151 0.343 RESID 70 (L): H 8.843 8.843 7.860 0.983 RESID 71 (E): N 116.878 116.878 120.113 -3.235 RESID 71 (E): HA 3.705 3.705 4.164 -0.459 RESID 71 (E): C 179.305 179.305 178.557 0.748 RESID 71 (E): CA 61.171 61.171 59.186 1.985 RESID 71 (E): CB 28.828 28.828 29.011 -0.183 RESID 71 (E): H 8.652 8.652 8.510 0.142 RESID 72 (V): N 121.419 121.419 119.038 2.381 RESID 72 (V): HA 3.685 3.685 3.791 -0.106 RESID 72 (V): C 177.680 177.680 177.511 0.169 RESID 72 (V): CA 66.111 66.111 66.345 -0.234 RESID 72 (V): CB 31.467 31.467 31.141 0.326 RESID 72 (V): H 7.559 7.559 8.027 -0.468 RESID 73 (H): N 118.272 118.272 120.608 -2.336 RESID 73 (H): HA 4.460 4.460 4.295 0.165 RESID 73 (H): C 178.616 178.616 178.075 0.541 RESID 73 (H): CA 60.206 60.206 60.208 -0.002 RESID 73 (H): CB 31.269 31.269 30.321 0.948 RESID 73 (H): H 7.420 7.420 8.018 -0.598 RESID 74 (I): N 118.940 118.940 118.931 0.009 RESID 74 (I): HA 3.570 3.570 3.598 -0.028 RESID 74 (I): C 177.819 177.819 177.178 0.641 RESID 74 (I): CA 61.943 61.943 65.802 -3.859 RESID 74 (I): CB 34.275 34.275 37.831 -3.556 RESID 74 (I): H 8.515 8.515 7.755 0.760 RESID 75 (H): N 120.484 120.484 119.543 0.941 RESID 75 (H): HA 4.270 4.270 4.171 0.099 RESID 75 (H): C 177.445 177.445 177.347 0.098 RESID 75 (H): CA 60.116 60.116 60.401 -0.285 RESID 75 (H): CB 28.812 28.812 29.872 -1.060 RESID 75 (H): H 8.189 8.189 7.613 0.576 RESID 76 (N): N 119.098 119.098 118.100 0.998 RESID 76 (N): HA 4.389 4.389 4.676 -0.287 RESID 76 (N): C 178.615 178.615 177.800 0.815 RESID 76 (N): CA 55.505 55.505 55.783 -0.278 RESID 76 (N): CB 37.309 37.309 38.639 -1.330 RESID 76 (N): H 8.456 8.456 7.744 0.712 RESID 77 (L): N 120.517 120.517 120.838 -0.321 RESID 77 (L): HA 3.951 3.951 3.877 0.074 RESID 77 (L): C 178.945 178.945 178.363 0.582 RESID 77 (L): CA 57.996 57.996 57.664 0.332 RESID 77 (L): CB 43.106 43.106 41.509 1.597 RESID 77 (L): H 8.579 8.579 7.787 0.792 RESID 78 (R): N 119.521 119.521 120.219 -0.698 RESID 78 (R): HA 3.660 3.660 3.734 -0.074 RESID 78 (R): C 178.766 178.766 178.063 0.703 RESID 78 (R): CA 59.435 59.435 59.836 -0.401 RESID 78 (R): CB 30.834 30.834 30.276 0.558 RESID 78 (R): H 8.687 8.687 8.660 0.027 RESID 79 (E): N 116.882 116.882 116.161 0.721 RESID 79 (E): HA 3.929 3.929 3.997 -0.068 RESID 79 (E): C 178.226 178.226 178.457 -0.231 RESID 79 (E): CA 58.666 58.666 58.521 0.145 RESID 79 (E): CB 29.551 29.551 28.970 0.581 RESID 79 (E): H 7.717 7.717 7.760 -0.043 RESID 80 (K): N 116.574 116.574 119.618 -3.044 RESID 80 (K): HA 4.252 4.252 4.081 0.171 RESID 80 (K): C 178.413 178.413 178.306 0.107 RESID 80 (K): CA 59.061 59.061 58.321 0.740 RESID 80 (K): CB 34.438 34.438 32.499 1.939 RESID 80 (K): H 7.419 7.419 7.614 -0.195 RESID 81 (I): N 108.393 108.393 111.594 -3.201 RESID 81 (I): HA 4.684 4.684 4.031 0.653 RESID 81 (I): C 174.986 174.986 176.643 -1.657 RESID 81 (I): CA 61.146 61.146 61.885 -0.739 RESID 81 (I): CB 39.212 39.212 38.276 0.936 RESID 81 (I): H 8.162 8.162 7.645 0.517 RESID 82 (G): N 113.636 113.636 109.677 3.959 RESID 82 (G): C 175.419 175.419 175.086 0.333 RESID 82 (G): CA 44.856 44.856 44.831 0.025 RESID 82 (G): H 7.852 7.852 7.656 0.196 RESID 83 (K): N 125.732 125.732 121.864 3.868 RESID 83 (K): HA 3.730 3.730 3.890 -0.160 RESID 83 (K): C 178.177 178.177 178.311 -0.134 RESID 83 (K): CA 59.922 59.922 59.053 0.869 RESID 83 (K): CB 32.366 32.366 31.917 0.449 RESID 83 (K): H 8.511 8.511 7.958 0.553 RESID 84 (S): N 110.852 110.852 116.457 -5.605 RESID 84 (S): HA 4.346 4.346 4.262 0.084 RESID 84 (S): C 175.008 175.008 176.045 -1.037 RESID 84 (S): CA 58.935 58.935 61.302 -2.367 RESID 84 (S): CB 63.140 63.140 62.912 0.228 RESID 84 (S): H 8.438 8.438 8.223 0.215 RESID 85 (R): N 118.561 118.561 118.952 -0.391 RESID 85 (R): HA 4.230 4.230 4.309 -0.079 RESID 85 (R): C 176.208 176.208 174.975 1.233 RESID 85 (R): CA 57.156 57.156 55.936 1.220 RESID 85 (R): CB 30.388 30.388 29.949 0.439 RESID 85 (R): H 7.656 7.656 7.784 -0.128 RESID 86 (I): N 113.200 113.200 116.282 -3.082 RESID 86 (I): HA 4.895 4.895 4.321 0.574 RESID 86 (I): C 175.573 175.573 173.742 1.831 RESID 86 (I): CA 59.461 59.461 59.464 -0.003 RESID 86 (I): CB 39.188 39.188 41.681 -2.493 RESID 86 (I): H 6.880 6.880 7.589 -0.709 RESID 87 (R): N 128.727 128.727 124.268 4.459 RESID 87 (R): HA 4.797 4.797 4.798 -0.001 RESID 87 (R): C 176.501 176.501 174.831 1.670 RESID 87 (R): CA 53.664 53.664 54.666 -1.002 RESID 87 (R): CB 32.011 32.011 33.920 -1.909 RESID 87 (R): H 9.786 9.786 8.566 1.220 RESID 88 (T): N 122.821 122.821 115.835 6.986 RESID 88 (T): HA 4.138 4.138 4.101 0.037 RESID 88 (T): C 173.802 173.802 174.509 -0.707 RESID 88 (T): CA 63.514 63.514 60.679 2.835 RESID 88 (T): CB 68.908 68.908 69.924 -1.016 RESID 88 (T): H 9.421 9.421 8.476 0.945 RESID 89 (V): N 130.400 130.400 126.276 4.124 RESID 89 (V): HA 4.180 4.180 4.165 0.015 RESID 89 (V): CA 61.378 61.378 61.532 -0.155 RESID 89 (V): CB 30.886 30.886 30.776 0.110 RESID 89 (V): H 8.400 8.400 7.787 0.613 RESID 91 (G): C 173.530 173.530 174.346 -0.816 RESID 91 (G): CA 45.525 45.525 45.983 -0.458 RESID 92 (F): N 119.601 119.601 121.833 -2.232 RESID 92 (F): HA 4.441 4.441 4.404 0.037 RESID 92 (F): C 174.744 174.744 175.355 -0.611 RESID 92 (F): CA 60.054 60.054 60.867 -0.813 RESID 92 (F): CB 43.433 43.433 39.974 3.459 RESID 92 (F): H 8.332 8.332 8.222 0.110 RESID 93 (G): N 105.445 105.445 103.748 1.697 RESID 93 (G): C 171.776 171.776 172.499 -0.723 RESID 93 (G): CA 46.715 46.715 44.475 2.240 RESID 93 (G): H 8.377 8.377 7.837 0.540 RESID 94 (Y): N 122.471 122.471 116.227 6.244 RESID 94 (Y): HA 5.430 5.430 4.874 0.556 RESID 94 (Y): C 172.889 172.889 173.987 -1.098 RESID 94 (Y): CA 57.369 57.369 57.800 -0.431 RESID 94 (Y): CB 44.052 44.052 43.990 0.062 RESID 94 (Y): H 8.475 8.475 7.902 0.573 RESID 95 (M): N 118.643 118.643 119.281 -0.638 RESID 95 (M): HA 4.890 4.890 4.857 0.033 RESID 95 (M): C 173.438 173.438 173.680 -0.242 RESID 95 (M): CA 54.125 54.125 54.925 -0.800 RESID 95 (M): CB 39.364 39.364 36.871 2.493 RESID 95 (M): H 8.936 8.936 8.533 0.403 RESID 96 (L): N 130.194 130.194 125.862 4.332 RESID 96 (L): HA 5.080 5.080 4.445 0.635 RESID 96 (L): C 174.912 174.912 176.343 -1.431 RESID 96 (L): CA 53.482 53.482 54.459 -0.977 RESID 96 (L): CB 43.756 43.756 42.539 1.217 RESID 96 (L): H 9.848 9.848 8.832 1.016 RESID 97 (A): N 131.168 131.168 125.226 5.942 RESID 97 (A): HA 4.336 4.336 4.278 0.058 RESID 97 (A): C 176.560 176.560 177.351 -0.791 RESID 97 (A): CA 51.895 51.895 52.121 -0.226 RESID 97 (A): CB 20.011 20.011 19.393 0.618 RESID 97 (A): H 8.681 8.681 8.483 0.198 RESID 98 (N): N 118.268 118.268 121.094 -2.826 RESID 98 (N): HA 4.680 4.680 4.454 0.226 RESID 98 (N): C 174.939 174.939 173.727 1.212 RESID 98 (N): CA 52.429 52.429 54.923 -2.494 RESID 98 (N): CB 38.912 38.912 38.687 0.225 RESID 98 (N): H 8.654 8.654 8.930 -0.276 RESID 99 (N): N 117.488 117.488 112.464 5.024 RESID 99 (N): HA 4.800 4.800 4.759 0.041 RESID 99 (N): C 174.744 174.744 174.406 0.338 RESID 99 (N): CA 53.048 53.048 52.282 0.766 RESID 99 (N): CB 39.039 39.039 39.040 -0.001 RESID 99 (N): H 8.131 8.131 7.716 0.415 RESID 100 (I): N 118.881 118.881 119.630 -0.749 RESID 100 (I): HA 4.240 4.240 3.953 0.287 RESID 100 (I): C 175.769 175.769 175.799 -0.030 RESID 100 (I): CA 61.004 61.004 62.966 -1.962 RESID 100 (I): CB 38.679 38.679 38.029 0.650 RESID 100 (I): H 8.139 8.139 8.612 -0.473 RESID 101 (D): N 123.516 123.516 112.346 11.170 RESID 101 (D): HA 4.720 4.720 4.624 0.096 RESID 101 (D): C 176.210 176.210 176.344 -0.134 RESID 101 (D): CA 54.513 54.513 54.590 -0.077 RESID 101 (D): CB 41.221 41.221 39.752 1.468 RESID 101 (D): H 8.426 8.426 7.918 0.508 RESID 102 (T): N 113.358 113.358 118.031 -4.673 RESID 102 (T): HA 4.360 4.360 4.267 0.093 RESID 102 (T): C 173.733 173.733 174.180 -0.447 RESID 102 (T): CA 61.477 61.477 62.703 -1.226 RESID 102 (T): CB 69.788 69.788 67.822 1.966 RESID 102 (T): H 8.045 8.045 8.196 -0.151 N HA C CA CB H RESID 3 (G): 3.031 ----- 0.763 0.098 ----- 0.343 RESID 4 (D): 1.514 0.178 1.131 -0.397 0.326 0.104 RESID 5 (N): 0.278 0.042 1.313 -0.193 -1.278 0.046 RESID 6 (E): -3.363 0.039 1.377 -0.024 0.190 -0.184 RESID 7 (I): 2.304 -0.210 1.003 0.277 -0.656 0.066 RESID 8 (S): 3.265 0.049 0.445 0.043 0.029 0.425 RESID 9 (V): 0.562 -0.217 0.337 -0.274 1.761 0.045 RESID 10 (G): -0.070 ----- 0.014 0.882 ----- 0.360 RESID 11 (N): 1.322 -0.172 0.437 0.024 -1.855 0.091 RESID 12 (L): 1.449 0.209 -0.329 0.095 2.264 0.891 RESID 13 (R): 0.724 0.312 -1.628 -0.190 2.274 0.890 RESID 14 (L): 2.038 0.622 -0.473 -0.508 1.923 0.365 RESID 15 (N): 1.492 0.155 0.365 -0.719 -0.382 1.118 RESID 16 (V): -1.976 0.031 0.400 -0.721 0.697 0.297 RESID 17 (T): 1.823 0.339 0.290 0.309 -0.320 0.332 RESID 18 (R): -0.644 -0.147 -0.873 -0.272 0.711 -0.324 RESID 19 (R): 0.108 0.526 -0.013 -0.195 -0.853 -0.117 RESID 20 (L): -1.039 0.015 0.695 -1.159 1.270 -0.206 RESID 21 (V): -2.106 0.176 -0.937 -0.200 0.176 0.047 RESID 22 (W): 0.408 -0.187 0.304 0.832 0.428 0.839 RESID 23 (L): -0.375 0.303 0.496 -0.241 0.207 -0.427 RESID 24 (G): 0.213 ----- -0.167 1.554 ----- 0.672 RESID 25 (E): 9.938 0.412 1.298 -1.782 0.252 0.507 RESID 26 (T): 6.227 -0.326 -0.513 1.434 -0.407 0.622 RESID 27 (A): 2.455 0.301 0.670 -0.056 -0.733 0.253 RESID 28 (L): -1.364 0.026 -0.098 -1.294 0.013 0.397 RESID 29 (D): -3.352 -0.088 -0.281 -0.635 0.192 0.062 RESID 30 (L): 3.320 -0.076 2.027 -0.501 -0.410 0.407 RESID 31 (T): 2.883 0.234 -1.149 0.590 -0.831 0.570 RESID 32 (P): ----- 0.237 0.065 0.651 0.209 ----- RESID 33 (K): 1.288 -0.031 -0.846 -0.231 0.918 -0.349 RESID 34 (E): -0.902 -0.454 0.186 0.800 1.517 -0.672 RESID 35 (Y): -2.015 -0.423 0.861 0.717 -0.086 1.258 RESID 36 (A): 2.354 -0.359 0.594 0.797 -0.323 0.816 RESID 37 (L): -3.524 -0.179 -1.087 -0.276 0.968 0.113 RESID 38 (L): -0.881 0.024 0.143 -0.527 -0.373 -0.137 RESID 39 (S): -1.206 -0.370 -1.190 0.570 5.893 0.566 RESID 40 (R): 0.656 -0.220 0.331 0.613 -1.541 -0.513 RESID 41 (L): -3.454 -0.018 0.470 -0.234 0.556 0.397 RESID 42 (M): 0.119 -0.375 0.462 1.991 1.606 0.422 RESID 43 (M): -2.075 -0.119 -0.253 0.433 -0.466 0.746 RESID 44 (K): 0.441 0.058 0.353 -1.834 -1.037 -0.383 RESID 45 (A): 0.247 0.060 0.641 0.807 0.714 -0.448 RESID 46 (G): -2.475 ----- -0.870 0.408 ----- 0.144 RESID 47 (S): 0.357 0.135 -1.631 0.192 0.191 0.797 RESID 48 (P): ----- -0.485 -0.430 0.035 0.688 ----- RESID 49 (V): -0.800 0.201 -0.505 0.160 0.387 0.610 RESID 50 (H): 1.678 -0.693 1.182 2.708 0.420 -0.027 RESID 51 (R): -0.933 -0.008 -0.741 0.910 0.411 0.009 RESID 52 (E): 1.762 0.101 1.083 1.427 0.102 3.705 RESID 53 (I): 0.675 -0.005 0.240 -1.206 -0.929 -0.435 RESID 54 (L): 0.907 -0.368 -0.153 -0.071 0.227 -0.332 RESID 55 (Y): -3.586 -0.001 1.475 -0.290 -0.287 1.118 RESID 56 (N): 0.961 -0.094 1.044 0.069 0.307 -0.162 RESID 57 (D): -2.702 0.124 0.258 0.477 0.257 0.109 RESID 58 (I): -7.448 0.521 -0.170 -1.793 0.397 -0.106 RESID 59 (Y): 4.770 -0.238 -0.135 2.430 -1.718 0.171 RESID 60 (S): -4.910 -0.142 0.122 -0.600 1.646 -1.365 RESID 61 (W): -0.221 0.093 0.440 -0.486 0.725 -0.338 RESID 62 (D): -2.324 0.160 -0.057 -0.918 -0.244 -0.510 RESID 63 (N): -0.545 0.152 0.756 -0.063 0.714 -0.147 RESID 64 (E): 1.735 0.211 0.260 -2.453 0.146 -0.300 RESID 65 (P): ----- -0.176 1.564 1.533 1.222 ----- RESID 66 (A): -3.193 0.205 0.664 -0.346 0.204 0.575 RESID 67 (T): -1.830 0.159 0.680 0.797 -0.419 0.411 RESID 68 (N): 0.442 0.447 0.608 -1.077 -0.156 -0.357 RESID 69 (T): -5.803 0.039 0.390 -1.288 0.018 -0.752 RESID 70 (L): 1.866 -0.315 -0.603 0.000 0.343 0.983 RESID 71 (E): -3.235 -0.459 0.748 1.985 -0.183 0.142 RESID 72 (V): 2.381 -0.106 0.169 -0.234 0.326 -0.468 RESID 73 (H): -2.336 0.165 0.541 -0.002 0.948 -0.598 RESID 74 (I): 0.009 -0.028 0.641 -3.859 -3.556 0.760 RESID 75 (H): 0.941 0.099 0.098 -0.285 -1.060 0.576 RESID 76 (N): 0.998 -0.287 0.815 -0.278 -1.330 0.712 RESID 77 (L): -0.321 0.074 0.582 0.332 1.597 0.792 RESID 78 (R): -0.698 -0.074 0.703 -0.401 0.558 0.027 RESID 79 (E): 0.721 -0.068 -0.231 0.145 0.581 -0.043 RESID 80 (K): -3.044 0.171 0.107 0.740 1.939 -0.195 RESID 81 (I): -3.201 0.653 -1.657 -0.739 0.936 0.517 RESID 82 (G): 3.959 ----- 0.333 0.025 ----- 0.196 RESID 83 (K): 3.868 -0.160 -0.134 0.869 0.449 0.553 RESID 84 (S): -5.605 0.084 -1.037 -2.367 0.228 0.215 RESID 85 (R): -0.391 -0.079 1.233 1.220 0.439 -0.128 RESID 86 (I): -3.082 0.574 1.831 -0.003 -2.493 -0.709 RESID 87 (R): 4.459 -0.001 1.670 -1.002 -1.909 1.220 RESID 88 (T): 6.986 0.037 -0.707 2.835 -1.016 0.945 RESID 89 (V): 4.124 0.015 ----- -0.155 0.110 0.613 RESID 91 (G): ----- ----- -0.816 -0.458 ----- ----- RESID 92 (F): -2.232 0.037 -0.611 -0.813 3.459 0.110 RESID 93 (G): 1.697 ----- -0.723 2.240 ----- 0.540 RESID 94 (Y): 6.244 0.556 -1.098 -0.431 0.062 0.573 RESID 95 (M): -0.638 0.033 -0.242 -0.800 2.493 0.403 RESID 96 (L): 4.332 0.635 -1.431 -0.977 1.217 1.016 RESID 97 (A): 5.942 0.058 -0.791 -0.226 0.618 0.198 RESID 98 (N): -2.826 0.226 1.212 -2.494 0.225 -0.276 RESID 99 (N): 5.024 0.041 0.338 0.766 -0.001 0.415 RESID 100 (I): -0.749 0.287 -0.030 -1.962 0.650 -0.473 RESID 101 (D): 11.170 0.096 -0.134 -0.077 1.468 0.508 RESID 102 (T): -4.673 0.093 -0.447 -1.226 1.966 -0.151 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 96 Average Difference: -0.357 +/- 3.192 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 107 Average Difference: -0.070 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 99 Average Difference: -0.156 +/- 0.807 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 100 Average Difference: 0.060 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 93 Average Difference: -0.304 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 96 Average Difference: -0.229 +/- 0.618 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 119.179 2.811 RESID 2 (Q): HA 4.337 4.337 4.103 0.234 RESID 2 (Q): C 176.320 176.320 175.384 0.936 RESID 2 (Q): CA 56.295 56.295 56.677 -0.382 RESID 2 (Q): CB 29.270 29.270 27.584 1.686 RESID 2 (Q): H 8.705 8.705 8.773 -0.068 RESID 3 (G): N 110.481 110.481 107.388 3.093 RESID 3 (G): C 174.116 174.116 173.082 1.034 RESID 3 (G): CA 45.115 45.115 45.065 0.050 RESID 3 (G): H 8.540 8.540 8.416 0.124 RESID 4 (D): N 120.750 120.750 121.796 -1.046 RESID 4 (D): HA 4.641 4.641 4.694 -0.053 RESID 4 (D): C 175.974 175.974 175.215 0.759 RESID 4 (D): CA 54.456 54.456 54.713 -0.257 RESID 4 (D): CB 41.190 41.190 41.694 -0.504 RESID 4 (D): H 8.251 8.251 8.300 -0.049 RESID 5 (N): N 118.421 118.421 118.243 0.178 RESID 5 (N): HA 4.761 4.761 4.895 -0.134 RESID 5 (N): C 174.017 174.017 173.137 0.880 RESID 5 (N): CA 53.354 53.354 53.375 -0.021 RESID 5 (N): CB 38.936 38.936 41.917 -2.981 RESID 5 (N): H 8.513 8.513 8.226 0.287 RESID 6 (E): N 120.905 120.905 120.158 0.747 RESID 6 (E): HA 5.472 5.472 4.957 0.515 RESID 6 (E): C 175.808 175.808 174.646 1.162 RESID 6 (E): CA 55.095 55.095 55.594 -0.499 RESID 6 (E): CB 33.013 33.013 33.304 -0.291 RESID 6 (E): H 8.116 8.116 8.372 -0.256 RESID 7 (I): N 122.567 122.567 115.100 7.467 RESID 7 (I): HA 4.534 4.534 4.770 -0.236 RESID 7 (I): C 174.653 174.653 173.883 0.770 RESID 7 (I): CA 60.113 60.113 59.427 0.686 RESID 7 (I): CB 41.342 41.342 41.803 -0.461 RESID 7 (I): H 8.966 8.966 8.555 0.411 RESID 8 (S): N 120.446 120.446 117.373 3.073 RESID 8 (S): HA 5.536 5.536 5.663 -0.127 RESID 8 (S): C 174.082 174.082 173.616 0.466 RESID 8 (S): CA 57.050 57.050 56.836 0.214 RESID 8 (S): CB 65.470 65.470 66.593 -1.123 RESID 8 (S): H 8.773 8.773 8.328 0.445 RESID 9 (V): N 124.896 124.896 121.533 3.363 RESID 9 (V): HA 4.190 4.190 4.283 -0.093 RESID 9 (V): C 176.141 176.141 176.067 0.074 RESID 9 (V): CA 61.298 61.298 62.072 -0.774 RESID 9 (V): CB 33.763 33.763 32.722 1.041 RESID 9 (V): H 8.874 8.874 8.786 0.088 RESID 10 (G): N 117.992 117.992 117.283 0.709 RESID 10 (G): C 174.785 174.785 174.644 0.141 RESID 10 (G): CA 47.330 47.330 46.679 0.651 RESID 10 (G): H 9.114 9.114 8.563 0.551 RESID 11 (N): N 124.908 124.908 122.967 1.941 RESID 11 (N): HA 4.688 4.688 4.768 -0.080 RESID 11 (N): C 174.765 174.765 174.772 -0.007 RESID 11 (N): CA 52.878 52.878 52.870 0.008 RESID 11 (N): CB 37.277 37.277 39.245 -1.968 RESID 11 (N): H 8.609 8.609 8.522 0.087 RESID 12 (L): N 123.550 123.550 122.324 1.226 RESID 12 (L): HA 5.415 5.415 5.021 0.394 RESID 12 (L): C 175.653 175.653 176.060 -0.407 RESID 12 (L): CA 53.937 53.937 54.008 -0.071 RESID 12 (L): CB 44.438 44.438 42.394 2.044 RESID 12 (L): H 8.256 8.256 7.399 0.857 RESID 13 (R): N 124.719 124.719 123.923 0.796 RESID 13 (R): HA 5.227 5.227 4.808 0.419 RESID 13 (R): C 173.394 173.394 174.569 -1.175 RESID 13 (R): CA 55.017 55.017 55.303 -0.286 RESID 13 (R): CB 34.507 34.507 32.635 1.872 RESID 13 (R): H 9.169 9.169 8.266 0.903 RESID 14 (L): N 127.743 127.743 125.882 1.861 RESID 14 (L): HA 5.316 5.316 4.699 0.617 RESID 14 (L): C 174.807 174.807 174.708 0.099 RESID 14 (L): CA 53.816 53.816 53.652 0.164 RESID 14 (L): CB 45.806 45.806 45.381 0.425 RESID 14 (L): H 9.394 9.394 9.236 0.158 RESID 15 (N): N 125.577 125.577 125.518 0.059 RESID 15 (N): HA 5.407 5.407 5.187 0.220 RESID 15 (N): C 175.621 175.621 175.443 0.178 RESID 15 (N): CA 52.044 52.044 52.863 -0.819 RESID 15 (N): CB 40.067 40.067 40.477 -0.410 RESID 15 (N): H 9.520 9.520 8.368 1.152 RESID 16 (V): N 123.478 123.478 126.196 -2.718 RESID 16 (V): HA 4.080 4.080 4.051 0.029 RESID 16 (V): C 177.902 177.902 177.363 0.539 RESID 16 (V): CA 64.414 64.414 65.484 -1.070 RESID 16 (V): CB 32.204 32.204 32.152 0.052 RESID 16 (V): H 8.759 8.759 8.597 0.162 RESID 17 (T): N 117.004 117.004 115.117 1.887 RESID 17 (T): HA 4.340 4.340 4.082 0.258 RESID 17 (T): C 176.177 176.177 175.896 0.281 RESID 17 (T): CA 65.922 65.922 64.898 1.024 RESID 17 (T): CB 68.899 68.899 69.217 -0.318 RESID 17 (T): H 8.045 8.045 7.630 0.415 RESID 18 (R): N 117.565 117.565 118.920 -1.355 RESID 18 (R): HA 4.198 4.198 4.325 -0.127 RESID 18 (R): C 174.802 174.802 175.782 -0.980 RESID 18 (R): CA 55.605 55.605 56.043 -0.438 RESID 18 (R): CB 31.225 31.225 30.561 0.664 RESID 18 (R): H 8.035 8.035 8.329 -0.294 RESID 19 (R): N 117.471 117.471 118.694 -1.223 RESID 19 (R): HA 3.914 3.914 3.410 0.504 RESID 19 (R): C 174.359 174.359 174.127 0.232 RESID 19 (R): CA 56.487 56.487 56.247 0.240 RESID 19 (R): CB 26.248 26.248 28.068 -1.820 RESID 19 (R): H 7.877 7.877 7.823 0.054 RESID 20 (L): N 118.701 118.701 120.230 -1.529 RESID 20 (L): HA 4.530 4.530 4.561 -0.031 RESID 20 (L): C 174.619 174.619 173.632 0.987 RESID 20 (L): CA 52.854 52.854 53.899 -1.045 RESID 20 (L): CB 47.247 47.247 46.424 0.823 RESID 20 (L): H 7.565 7.565 7.766 -0.201 RESID 21 (V): N 120.636 120.636 120.134 0.502 RESID 21 (V): HA 5.197 5.197 4.832 0.365 RESID 21 (V): C 174.036 174.036 174.581 -0.545 RESID 21 (V): CA 59.871 59.871 60.905 -1.034 RESID 21 (V): CB 34.448 34.448 35.130 -0.682 RESID 21 (V): H 8.466 8.466 8.363 0.103 RESID 22 (W): N 126.709 126.709 126.311 0.398 RESID 22 (W): HA 5.130 5.130 5.238 -0.108 RESID 22 (W): C 174.877 174.877 175.036 -0.159 RESID 22 (W): CA 57.067 57.067 56.509 0.558 RESID 22 (W): CB 33.137 33.137 31.054 2.083 RESID 22 (W): H 9.596 9.596 8.523 1.073 RESID 23 (L): N 123.443 123.443 126.201 -2.758 RESID 23 (L): HA 5.034 5.034 4.646 0.388 RESID 23 (L): C 177.552 177.552 176.577 0.975 RESID 23 (L): CA 53.427 53.427 53.867 -0.440 RESID 23 (L): CB 43.922 43.922 43.288 0.635 RESID 23 (L): H 8.834 8.834 9.276 -0.442 RESID 24 (G): N 117.546 117.546 116.438 1.108 RESID 24 (G): C 174.915 174.915 174.940 -0.025 RESID 24 (G): CA 47.220 47.220 45.703 1.517 RESID 24 (G): H 9.401 9.401 8.581 0.820 RESID 25 (E): N 124.565 124.565 113.006 11.559 RESID 25 (E): HA 4.328 4.328 3.870 0.458 RESID 25 (E): C 176.350 176.350 175.787 0.563 RESID 25 (E): CA 56.400 56.400 57.874 -1.474 RESID 25 (E): CB 29.811 29.811 27.797 2.014 RESID 25 (E): H 9.051 9.051 8.852 0.199 RESID 26 (T): N 117.538 117.538 110.804 6.734 RESID 26 (T): HA 4.305 4.305 4.613 -0.308 RESID 26 (T): C 173.226 173.226 173.674 -0.448 RESID 26 (T): CA 62.118 62.118 60.557 1.560 RESID 26 (T): CB 70.399 70.399 71.097 -0.698 RESID 26 (T): H 8.140 8.140 7.563 0.577 RESID 27 (A): N 131.183 131.183 128.962 2.221 RESID 27 (A): HA 4.090 4.090 4.066 0.024 RESID 27 (A): C 177.483 177.483 176.904 0.579 RESID 27 (A): CA 52.434 52.434 52.575 -0.141 RESID 27 (A): CB 17.915 17.915 18.788 -0.873 RESID 27 (A): H 8.937 8.937 8.739 0.198 RESID 28 (L): N 124.160 124.160 125.717 -1.557 RESID 28 (L): HA 4.336 4.336 4.295 0.041 RESID 28 (L): C 176.114 176.114 176.252 -0.138 RESID 28 (L): CA 53.606 53.606 55.163 -1.557 RESID 28 (L): CB 43.322 43.322 43.120 0.202 RESID 28 (L): H 8.663 8.663 8.371 0.292 RESID 29 (D): N 124.715 124.715 128.040 -3.325 RESID 29 (D): HA 4.710 4.710 4.832 -0.122 RESID 29 (D): C 174.721 174.721 175.080 -0.359 RESID 29 (D): CA 53.324 53.324 54.149 -0.825 RESID 29 (D): CB 40.336 40.336 40.612 -0.276 RESID 29 (D): H 8.690 8.690 8.544 0.146 RESID 30 (L): N 123.472 123.472 121.751 1.721 RESID 30 (L): HA 4.831 4.831 4.857 -0.026 RESID 30 (L): C 177.944 177.944 175.564 2.380 RESID 30 (L): CA 52.937 52.937 53.083 -0.146 RESID 30 (L): CB 43.980 43.980 44.864 -0.884 RESID 30 (L): H 7.969 7.969 7.868 0.101 RESID 31 (T): N 115.969 115.969 111.069 4.900 RESID 31 (T): HA 4.700 4.700 4.455 0.245 RESID 31 (T): C 173.645 173.645 174.928 -1.283 RESID 31 (T): CA 60.704 60.704 59.838 0.866 RESID 31 (T): CB 67.869 67.869 68.469 -0.599 RESID 31 (T): H 8.864 8.864 8.196 0.668 RESID 32 (P): HA 4.280 4.280 4.216 0.064 RESID 32 (P): C 178.657 178.657 178.363 0.294 RESID 32 (P): CA 66.504 66.504 65.575 0.929 RESID 32 (P): CB 31.979 31.979 31.697 0.282 RESID 33 (K): N 116.417 116.417 116.874 -0.457 RESID 33 (K): HA 3.924 3.924 4.059 -0.135 RESID 33 (K): C 178.084 178.084 179.250 -1.166 RESID 33 (K): CA 59.665 59.665 59.048 0.617 RESID 33 (K): CB 32.572 32.572 31.252 1.320 RESID 33 (K): H 8.044 8.044 8.684 -0.640 RESID 34 (E): N 118.272 118.272 119.127 -0.855 RESID 34 (E): HA 3.620 3.620 4.139 -0.519 RESID 34 (E): C 178.512 178.512 178.492 0.020 RESID 34 (E): CA 59.544 59.544 58.257 1.287 RESID 34 (E): CB 30.521 30.521 28.831 1.690 RESID 34 (E): H 7.376 7.376 7.676 -0.300 RESID 35 (Y): N 118.351 118.351 120.658 -2.307 RESID 35 (Y): HA 3.697 3.697 4.052 -0.355 RESID 35 (Y): C 177.597 177.597 176.815 0.782 RESID 35 (Y): CA 62.301 62.301 61.619 0.682 RESID 35 (Y): CB 37.934 37.934 38.149 -0.215 RESID 35 (Y): H 8.950 8.950 7.766 1.184 RESID 36 (A): N 123.913 123.913 121.714 2.199 RESID 36 (A): HA 3.743 3.743 4.096 -0.353 RESID 36 (A): C 180.061 180.061 179.100 0.961 RESID 36 (A): CA 55.413 55.413 54.824 0.589 RESID 36 (A): CB 18.062 18.062 18.464 -0.402 RESID 36 (A): H 8.147 8.147 7.323 0.824 RESID 37 (L): N 116.924 116.924 119.591 -2.667 RESID 37 (L): HA 3.910 3.910 4.022 -0.112 RESID 37 (L): C 177.760 177.760 179.289 -1.529 RESID 37 (L): CA 57.336 57.336 57.538 -0.202 RESID 37 (L): CB 43.043 43.043 41.549 1.494 RESID 37 (L): H 7.651 7.651 7.446 0.205 RESID 38 (L): N 118.232 118.232 119.757 -1.525 RESID 38 (L): HA 3.870 3.870 3.726 0.144 RESID 38 (L): C 178.524 178.524 178.494 0.030 RESID 38 (L): CA 57.397 57.397 58.215 -0.818 RESID 38 (L): CB 41.129 41.129 41.554 -0.425 RESID 38 (L): H 8.550 8.550 8.791 -0.241 RESID 39 (S): N 113.045 113.045 114.539 -1.494 RESID 39 (S): HA 3.700 3.700 3.940 -0.240 RESID 39 (S): C 175.854 175.854 176.782 -0.928 RESID 39 (S): CA 62.126 62.126 61.356 0.770 RESID 39 (S): CB 68.227 68.227 62.835 5.392 RESID 39 (S): H 8.540 8.540 7.713 0.827 RESID 40 (R): N 121.521 121.521 122.355 -0.834 RESID 40 (R): HA 4.010 4.010 4.097 -0.087 RESID 40 (R): C 178.731 178.731 179.095 -0.364 RESID 40 (R): CA 58.311 58.311 58.401 -0.090 RESID 40 (R): CB 28.525 28.525 29.347 -0.822 RESID 40 (R): H 7.112 7.112 7.515 -0.403 RESID 41 (L): N 115.939 115.939 119.824 -3.885 RESID 41 (L): HA 3.992 3.992 3.971 0.021 RESID 41 (L): C 180.049 180.049 178.898 1.151 RESID 41 (L): CA 57.836 57.836 57.780 0.056 RESID 41 (L): CB 42.016 42.016 41.657 0.359 RESID 41 (L): H 7.960 7.960 7.966 -0.006 RESID 42 (M): N 116.335 116.335 116.759 -0.424 RESID 42 (M): HA 3.877 3.877 4.144 -0.267 RESID 42 (M): C 178.748 178.748 179.153 -0.405 RESID 42 (M): CA 59.530 59.530 57.166 2.364 RESID 42 (M): CB 33.449 33.449 32.281 1.168 RESID 42 (M): H 8.825 8.825 7.846 0.979 RESID 43 (M): N 119.000 119.000 118.068 0.932 RESID 43 (M): HA 4.137 4.137 4.166 -0.029 RESID 43 (M): C 176.813 176.813 177.522 -0.709 RESID 43 (M): CA 58.405 58.405 58.645 -0.240 RESID 43 (M): CB 32.382 32.382 32.719 -0.337 RESID 43 (M): H 8.250 8.250 8.383 -0.133 RESID 44 (K): N 117.715 117.715 116.947 0.768 RESID 44 (K): HA 4.631 4.631 4.546 0.085 RESID 44 (K): C 175.226 175.226 174.952 0.274 RESID 44 (K): CA 52.826 52.826 54.810 -1.984 RESID 44 (K): CB 31.471 31.471 32.572 -1.101 RESID 44 (K): H 7.088 7.088 7.370 -0.282 RESID 45 (A): N 122.613 122.613 122.375 0.238 RESID 45 (A): HA 4.319 4.319 4.446 -0.127 RESID 45 (A): C 178.994 178.994 178.142 0.852 RESID 45 (A): CA 54.674 54.674 53.180 1.494 RESID 45 (A): CB 19.397 19.397 19.079 0.318 RESID 45 (A): H 6.952 6.952 7.611 -0.659 RESID 46 (G): N 109.561 109.561 110.776 -1.215 RESID 46 (G): C 173.547 173.547 174.162 -0.615 RESID 46 (G): CA 45.466 45.466 45.108 0.358 RESID 46 (G): H 8.944 8.944 8.507 0.437 RESID 47 (S): N 116.886 116.886 116.189 0.697 RESID 47 (S): HA 5.130 5.130 4.924 0.206 RESID 47 (S): C 170.481 170.481 171.701 -1.220 RESID 47 (S): CA 55.988 55.988 55.414 0.574 RESID 47 (S): CB 65.098 65.098 65.251 -0.153 RESID 47 (S): H 8.759 8.759 7.686 1.073 RESID 48 (P): HA 4.418 4.418 4.782 -0.364 RESID 48 (P): C 175.854 175.854 176.369 -0.515 RESID 48 (P): CA 62.446 62.446 62.552 -0.106 RESID 48 (P): CB 32.909 32.909 32.109 0.800 RESID 49 (V): N 124.173 124.173 124.138 0.035 RESID 49 (V): HA 4.411 4.411 4.248 0.163 RESID 49 (V): C 175.186 175.186 175.627 -0.441 RESID 49 (V): CA 61.459 61.459 61.135 0.324 RESID 49 (V): CB 33.496 33.496 33.539 -0.043 RESID 49 (V): H 9.235 9.235 8.926 0.309 RESID 50 (H): N 128.035 128.035 126.737 1.298 RESID 50 (H): HA 3.570 3.570 4.223 -0.653 RESID 50 (H): C 177.130 177.130 176.113 1.017 RESID 50 (H): CA 58.453 58.453 55.747 2.706 RESID 50 (H): CB 31.542 31.542 30.870 0.672 RESID 50 (H): H 8.791 8.791 8.759 0.032 RESID 51 (R): N 125.631 125.631 126.637 -1.006 RESID 51 (R): HA 3.880 3.880 3.850 0.030 RESID 51 (R): C 176.786 176.786 177.063 -0.277 RESID 51 (R): CA 60.079 60.079 58.423 1.655 RESID 51 (R): CB 30.150 30.150 28.886 1.264 RESID 51 (R): H 8.544 8.544 8.682 -0.138 RESID 52 (E): N 120.964 120.964 119.922 1.042 RESID 52 (E): HA 4.080 4.080 3.944 0.136 RESID 52 (E): C 179.334 179.334 178.408 0.926 RESID 52 (E): CA 59.769 59.769 59.144 0.625 RESID 52 (E): CB 29.228 29.228 29.496 -0.268 RESID 52 (E): H 10.831 10.831 7.038 3.793 RESID 53 (I): N 119.337 119.337 118.985 0.352 RESID 53 (I): HA 3.871 3.871 3.819 0.052 RESID 53 (I): C 178.080 178.080 178.482 -0.402 RESID 53 (I): CA 63.110 63.110 63.720 -0.610 RESID 53 (I): CB 37.496 37.496 36.680 0.816 RESID 53 (I): H 7.239 7.239 7.828 -0.589 RESID 54 (L): N 118.502 118.502 119.692 -1.190 RESID 54 (L): HA 4.160 4.160 3.922 0.238 RESID 54 (L): C 178.676 178.676 179.827 -1.151 RESID 54 (L): CA 57.074 57.074 57.819 -0.745 RESID 54 (L): CB 41.323 41.323 41.243 0.080 RESID 54 (L): H 7.198 7.198 7.307 -0.109 RESID 55 (Y): N 117.114 117.114 120.449 -3.335 RESID 55 (Y): HA 4.135 4.135 4.146 -0.011 RESID 55 (Y): C 177.987 177.987 177.398 0.589 RESID 55 (Y): CA 61.137 61.137 61.882 -0.745 RESID 55 (Y): CB 38.107 38.107 38.341 -0.234 RESID 55 (Y): H 8.872 8.872 8.072 0.800 RESID 56 (N): N 116.720 116.720 114.812 1.908 RESID 56 (N): HA 4.485 4.485 4.627 -0.142 RESID 56 (N): C 177.439 177.439 176.565 0.874 RESID 56 (N): CA 56.013 56.013 55.890 0.123 RESID 56 (N): CB 38.290 38.290 38.084 0.206 RESID 56 (N): H 7.796 7.796 8.011 -0.215 RESID 57 (D): N 118.532 118.532 120.348 -1.816 RESID 57 (D): HA 4.540 4.540 4.402 0.138 RESID 57 (D): C 177.886 177.886 176.989 0.897 RESID 57 (D): CA 57.086 57.086 56.687 0.399 RESID 57 (D): CB 40.880 40.880 41.156 -0.276 RESID 57 (D): H 7.842 7.842 8.014 -0.172 RESID 58 (I): N 109.975 109.975 116.493 -6.518 RESID 58 (I): HA 4.300 4.300 3.865 0.435 RESID 58 (I): C 175.916 175.916 176.550 -0.634 RESID 58 (I): CA 61.340 61.340 61.023 0.317 RESID 58 (I): CB 38.830 38.830 38.130 0.701 RESID 58 (I): H 7.277 7.277 7.436 -0.159 RESID 59 (Y): N 122.761 122.761 118.347 4.414 RESID 59 (Y): HA 4.296 4.296 4.253 0.043 RESID 59 (Y): C 176.037 176.037 176.007 0.030 RESID 59 (Y): CA 59.170 59.170 57.563 1.607 RESID 59 (Y): CB 38.277 38.277 39.715 -1.438 RESID 59 (Y): H 7.788 7.788 7.793 -0.005 RESID 60 (S): N 117.350 117.350 110.325 7.025 RESID 60 (S): HA 4.292 4.292 4.497 -0.205 RESID 60 (S): C 174.206 174.206 173.604 0.602 RESID 60 (S): CA 57.976 57.976 58.912 -0.936 RESID 60 (S): CB 63.884 63.884 64.669 -0.785 RESID 60 (S): H 7.721 7.721 8.498 -0.777 RESID 61 (W): N 122.170 122.170 118.431 3.739 RESID 61 (W): HA 4.477 4.477 5.049 -0.572 RESID 61 (W): C 175.798 175.798 175.348 0.450 RESID 61 (W): CA 57.863 57.863 57.059 0.804 RESID 61 (W): CB 28.826 28.826 29.291 -0.465 RESID 61 (W): H 7.990 7.990 7.319 0.671 RESID 62 (D): N 119.118 119.118 121.355 -2.237 RESID 62 (D): HA 4.440 4.440 4.549 -0.109 RESID 62 (D): C 175.559 175.559 176.264 -0.705 RESID 62 (D): CA 53.811 53.811 54.140 -0.329 RESID 62 (D): CB 40.716 40.716 40.755 -0.039 RESID 62 (D): H 7.900 7.900 7.781 0.119 RESID 63 (N): N 117.586 117.586 117.575 0.011 RESID 63 (N): HA 4.546 4.546 4.456 0.090 RESID 63 (N): C 174.737 174.737 175.792 -1.055 RESID 63 (N): CA 53.158 53.158 54.691 -1.533 RESID 63 (N): CB 38.743 38.743 38.903 -0.160 RESID 63 (N): H 8.080 8.080 7.853 0.227 RESID 64 (E): N 121.831 121.831 118.540 3.291 RESID 64 (E): HA 4.580 4.580 4.221 0.359 RESID 64 (E): C 174.706 174.706 174.181 0.525 RESID 64 (E): CA 54.760 54.760 55.773 -1.012 RESID 64 (E): CB 29.829 29.829 29.538 0.291 RESID 64 (E): H 8.224 8.224 8.601 -0.377 RESID 65 (P): HA 4.394 4.394 4.178 0.216 RESID 65 (P): C 177.312 177.312 176.114 1.198 RESID 65 (P): CA 63.824 63.824 63.534 0.290 RESID 65 (P): CB 31.871 31.871 31.061 0.810 RESID 66 (A): N 122.755 122.755 127.162 -4.407 RESID 66 (A): HA 4.350 4.350 4.230 0.120 RESID 66 (A): C 178.352 178.352 177.565 0.787 RESID 66 (A): CA 52.848 52.848 53.672 -0.825 RESID 66 (A): CB 19.086 19.086 19.871 -0.785 RESID 66 (A): H 8.465 8.465 8.563 -0.098 RESID 67 (T): N 111.079 111.079 112.143 -1.064 RESID 67 (T): HA 4.287 4.287 4.363 -0.076 RESID 67 (T): C 175.040 175.040 172.718 2.322 RESID 67 (T): CA 62.505 62.505 60.641 1.864 RESID 67 (T): CB 69.187 69.187 70.959 -1.772 RESID 67 (T): H 8.002 8.002 7.690 0.312 RESID 68 (N): N 120.768 120.768 121.358 -0.590 RESID 68 (N): HA 4.979 4.979 4.618 0.361 RESID 68 (N): C 175.250 175.250 174.581 0.669 RESID 68 (N): CA 53.036 53.036 54.429 -1.393 RESID 68 (N): CB 38.678 38.678 39.083 -0.405 RESID 68 (N): H 8.280 8.280 8.528 -0.248 RESID 69 (T): N 112.288 112.288 116.273 -3.985 RESID 69 (T): HA 4.480 4.480 4.352 0.128 RESID 69 (T): C 175.830 175.830 175.620 0.210 RESID 69 (T): CA 62.328 62.328 63.259 -0.931 RESID 69 (T): CB 69.927 69.927 69.412 0.515 RESID 69 (T): H 7.691 7.691 8.066 -0.375 RESID 70 (L): N 123.384 123.384 122.879 0.505 RESID 70 (L): HA 4.080 4.080 4.115 -0.035 RESID 70 (L): C 177.457 177.457 178.821 -1.364 RESID 70 (L): CA 58.608 58.608 58.805 -0.197 RESID 70 (L): CB 41.494 41.494 40.660 0.834 RESID 70 (L): H 8.843 8.843 8.393 0.450 RESID 71 (E): N 116.878 116.878 119.238 -2.360 RESID 71 (E): HA 3.705 3.705 4.199 -0.494 RESID 71 (E): C 179.305 179.305 178.585 0.720 RESID 71 (E): CA 61.171 61.171 59.380 1.791 RESID 71 (E): CB 28.828 28.828 28.864 -0.037 RESID 71 (E): H 8.652 8.652 8.539 0.113 RESID 72 (V): N 121.419 121.419 119.415 2.004 RESID 72 (V): HA 3.685 3.685 3.817 -0.132 RESID 72 (V): C 177.680 177.680 177.862 -0.182 RESID 72 (V): CA 66.111 66.111 66.114 -0.003 RESID 72 (V): CB 31.467 31.467 31.541 -0.074 RESID 72 (V): H 7.559 7.559 7.836 -0.277 RESID 73 (H): N 118.272 118.272 119.869 -1.597 RESID 73 (H): HA 4.460 4.460 4.257 0.203 RESID 73 (H): C 178.616 178.616 177.824 0.792 RESID 73 (H): CA 60.206 60.206 60.406 -0.200 RESID 73 (H): CB 31.269 31.269 29.857 1.412 RESID 73 (H): H 7.420 7.420 8.660 -1.240 RESID 74 (I): N 118.940 118.940 119.740 -0.800 RESID 74 (I): HA 3.570 3.570 3.610 -0.040 RESID 74 (I): C 177.819 177.819 177.440 0.379 RESID 74 (I): CA 61.943 61.943 65.504 -3.561 RESID 74 (I): CB 34.275 34.275 37.943 -3.668 RESID 74 (I): H 8.515 8.515 7.725 0.790 RESID 75 (H): N 120.484 120.484 119.852 0.632 RESID 75 (H): HA 4.270 4.270 4.170 0.100 RESID 75 (H): C 177.445 177.445 177.417 0.028 RESID 75 (H): CA 60.116 60.116 60.108 0.008 RESID 75 (H): CB 28.812 28.812 29.753 -0.941 RESID 75 (H): H 8.189 8.189 8.506 -0.317 RESID 76 (N): N 119.098 119.098 117.992 1.106 RESID 76 (N): HA 4.389 4.389 4.553 -0.164 RESID 76 (N): C 178.615 178.615 177.606 1.009 RESID 76 (N): CA 55.505 55.505 55.350 0.155 RESID 76 (N): CB 37.309 37.309 38.231 -0.922 RESID 76 (N): H 8.456 8.456 8.533 -0.077 RESID 77 (L): N 120.517 120.517 121.302 -0.785 RESID 77 (L): HA 3.951 3.951 4.026 -0.075 RESID 77 (L): C 178.945 178.945 177.994 0.951 RESID 77 (L): CA 57.996 57.996 57.945 0.051 RESID 77 (L): CB 43.106 43.106 41.309 1.797 RESID 77 (L): H 8.579 8.579 8.052 0.527 RESID 78 (R): N 119.521 119.521 120.086 -0.565 RESID 78 (R): HA 3.660 3.660 3.725 -0.065 RESID 78 (R): C 178.766 178.766 178.271 0.495 RESID 78 (R): CA 59.435 59.435 60.041 -0.606 RESID 78 (R): CB 30.834 30.834 30.031 0.803 RESID 78 (R): H 8.687 8.687 8.593 0.094 RESID 79 (E): N 116.882 116.882 116.458 0.424 RESID 79 (E): HA 3.929 3.929 4.012 -0.083 RESID 79 (E): C 178.226 178.226 178.504 -0.278 RESID 79 (E): CA 58.666 58.666 58.667 -0.001 RESID 79 (E): CB 29.551 29.551 29.125 0.426 RESID 79 (E): H 7.717 7.717 7.644 0.073 RESID 80 (K): N 116.574 116.574 117.787 -1.213 RESID 80 (K): HA 4.252 4.252 4.082 0.170 RESID 80 (K): C 178.413 178.413 178.339 0.074 RESID 80 (K): CA 59.061 59.061 58.586 0.475 RESID 80 (K): CB 34.438 34.438 32.977 1.461 RESID 80 (K): H 7.419 7.419 7.590 -0.171 RESID 81 (I): N 108.393 108.393 111.283 -2.890 RESID 81 (I): HA 4.684 4.684 4.023 0.661 RESID 81 (I): C 174.986 174.986 176.568 -1.582 RESID 81 (I): CA 61.146 61.146 61.873 -0.727 RESID 81 (I): CB 39.212 39.212 38.486 0.726 RESID 81 (I): H 8.162 8.162 7.678 0.484 RESID 82 (G): N 113.636 113.636 109.807 3.829 RESID 82 (G): C 175.419 175.419 174.954 0.465 RESID 82 (G): CA 44.856 44.856 44.828 0.028 RESID 82 (G): H 7.852 7.852 7.934 -0.082 RESID 83 (K): N 125.732 125.732 122.265 3.467 RESID 83 (K): HA 3.730 3.730 3.896 -0.166 RESID 83 (K): C 178.177 178.177 178.346 -0.169 RESID 83 (K): CA 59.922 59.922 58.950 0.972 RESID 83 (K): CB 32.366 32.366 31.719 0.647 RESID 83 (K): H 8.511 8.511 7.842 0.669 RESID 84 (S): N 110.852 110.852 116.640 -5.788 RESID 84 (S): HA 4.346 4.346 4.205 0.141 RESID 84 (S): C 175.008 175.008 175.716 -0.708 RESID 84 (S): CA 58.935 58.935 60.915 -1.980 RESID 84 (S): CB 63.140 63.140 62.732 0.408 RESID 84 (S): H 8.438 8.438 8.301 0.137 RESID 85 (R): N 118.561 118.561 119.175 -0.614 RESID 85 (R): HA 4.230 4.230 4.478 -0.248 RESID 85 (R): C 176.208 176.208 175.248 0.960 RESID 85 (R): CA 57.156 57.156 55.181 1.975 RESID 85 (R): CB 30.388 30.388 30.160 0.228 RESID 85 (R): H 7.656 7.656 7.835 -0.179 RESID 86 (I): N 113.200 113.200 119.127 -5.927 RESID 86 (I): HA 4.895 4.895 4.367 0.528 RESID 86 (I): C 175.573 175.573 175.311 0.262 RESID 86 (I): CA 59.461 59.461 58.611 0.850 RESID 86 (I): CB 39.188 39.188 40.024 -0.836 RESID 86 (I): H 6.880 6.880 7.971 -1.091 RESID 87 (R): N 128.727 128.727 123.527 5.200 RESID 87 (R): HA 4.797 4.797 4.688 0.109 RESID 87 (R): C 176.501 176.501 174.932 1.569 RESID 87 (R): CA 53.664 53.664 54.891 -1.227 RESID 87 (R): CB 32.011 32.011 33.125 -1.114 RESID 87 (R): H 9.786 9.786 8.369 1.417 RESID 88 (T): N 122.821 122.821 116.836 5.985 RESID 88 (T): HA 4.138 4.138 4.068 0.070 RESID 88 (T): C 173.802 173.802 174.583 -0.781 RESID 88 (T): CA 63.514 63.514 61.265 2.249 RESID 88 (T): CB 68.908 68.908 69.592 -0.684 RESID 88 (T): H 9.421 9.421 8.446 0.975 RESID 89 (V): N 130.400 130.400 127.019 3.381 RESID 89 (V): HA 4.180 4.180 4.187 -0.007 RESID 89 (V): CA 61.378 61.378 61.554 -0.176 RESID 89 (V): CB 30.886 30.886 31.719 -0.833 RESID 89 (V): H 8.400 8.400 7.953 0.447 RESID 91 (G): C 173.530 173.530 174.234 -0.704 RESID 91 (G): CA 45.525 45.525 46.216 -0.691 RESID 92 (F): N 119.601 119.601 121.911 -2.310 RESID 92 (F): HA 4.441 4.441 4.405 0.036 RESID 92 (F): C 174.744 174.744 175.642 -0.898 RESID 92 (F): CA 60.054 60.054 60.624 -0.570 RESID 92 (F): CB 43.433 43.433 40.000 3.433 RESID 92 (F): H 8.332 8.332 8.005 0.327 RESID 93 (G): N 105.445 105.445 104.117 1.328 RESID 93 (G): C 171.776 171.776 172.750 -0.974 RESID 93 (G): CA 46.715 46.715 44.428 2.287 RESID 93 (G): H 8.377 8.377 7.929 0.448 RESID 94 (Y): N 122.471 122.471 116.168 6.303 RESID 94 (Y): HA 5.430 5.430 4.775 0.655 RESID 94 (Y): C 172.889 172.889 173.889 -1.000 RESID 94 (Y): CA 57.369 57.369 57.808 -0.439 RESID 94 (Y): CB 44.052 44.052 43.929 0.123 RESID 94 (Y): H 8.475 8.475 8.098 0.377 RESID 95 (M): N 118.643 118.643 119.312 -0.669 RESID 95 (M): HA 4.890 4.890 4.821 0.069 RESID 95 (M): C 173.438 173.438 173.653 -0.215 RESID 95 (M): CA 54.125 54.125 55.367 -1.242 RESID 95 (M): CB 39.364 39.364 37.120 2.244 RESID 95 (M): H 8.936 8.936 8.494 0.442 RESID 96 (L): N 130.194 130.194 125.967 4.227 RESID 96 (L): HA 5.080 5.080 4.612 0.468 RESID 96 (L): C 174.912 174.912 176.475 -1.563 RESID 96 (L): CA 53.482 53.482 53.748 -0.266 RESID 96 (L): CB 43.756 43.756 42.934 0.822 RESID 96 (L): H 9.848 9.848 8.753 1.095 RESID 97 (A): N 131.168 131.168 127.168 4.000 RESID 97 (A): HA 4.336 4.336 4.145 0.191 RESID 97 (A): C 176.560 176.560 177.066 -0.506 RESID 97 (A): CA 51.895 51.895 52.907 -1.012 RESID 97 (A): CB 20.011 20.011 19.205 0.806 RESID 97 (A): H 8.681 8.681 8.233 0.448 RESID 98 (N): N 118.268 118.268 123.133 -4.865 RESID 98 (N): HA 4.680 4.680 4.511 0.169 RESID 98 (N): C 174.939 174.939 174.833 0.106 RESID 98 (N): CA 52.429 52.429 52.774 -0.345 RESID 98 (N): CB 38.912 38.912 38.312 0.600 RESID 98 (N): H 8.654 8.654 8.464 0.190 RESID 99 (N): N 117.488 117.488 120.558 -3.070 RESID 99 (N): HA 4.800 4.800 4.385 0.415 RESID 99 (N): C 174.744 174.744 175.976 -1.232 RESID 99 (N): CA 53.048 53.048 53.927 -0.879 RESID 99 (N): CB 39.039 39.039 38.045 0.994 RESID 99 (N): H 8.131 8.131 8.219 -0.088 RESID 100 (I): N 118.881 118.881 121.278 -2.397 RESID 100 (I): HA 4.240 4.240 3.729 0.511 RESID 100 (I): C 175.769 175.769 177.145 -1.376 RESID 100 (I): CA 61.004 61.004 63.640 -2.636 RESID 100 (I): CB 38.679 38.679 37.898 0.781 RESID 100 (I): H 8.139 8.139 8.752 -0.613 RESID 101 (D): N 123.516 123.516 119.300 4.216 RESID 101 (D): HA 4.720 4.720 4.573 0.147 RESID 101 (D): C 176.210 176.210 176.248 -0.038 RESID 101 (D): CA 54.513 54.513 55.521 -1.008 RESID 101 (D): CB 41.221 41.221 40.753 0.468 RESID 101 (D): H 8.426 8.426 8.171 0.255 RESID 102 (T): N 113.358 113.358 114.720 -1.362 RESID 102 (T): HA 4.360 4.360 4.075 0.285 RESID 102 (T): C 173.733 173.733 174.025 -0.292 RESID 102 (T): CA 61.477 61.477 63.135 -1.658 RESID 102 (T): CB 69.788 69.788 68.474 1.314 RESID 102 (T): H 8.045 8.045 7.649 0.396 N HA C CA CB H RESID 3 (G): 3.093 ----- 1.034 0.050 ----- 0.124 RESID 4 (D): -1.046 -0.053 0.759 -0.257 -0.504 -0.049 RESID 5 (N): 0.178 -0.134 0.880 -0.021 -2.981 0.287 RESID 6 (E): 0.747 0.515 1.162 -0.499 -0.291 -0.256 RESID 7 (I): 7.467 -0.236 0.770 0.686 -0.461 0.411 RESID 8 (S): 3.073 -0.127 0.466 0.214 -1.123 0.445 RESID 9 (V): 3.363 -0.093 0.074 -0.774 1.041 0.088 RESID 10 (G): 0.709 ----- 0.141 0.651 ----- 0.551 RESID 11 (N): 1.941 -0.080 -0.007 0.008 -1.968 0.087 RESID 12 (L): 1.226 0.394 -0.407 -0.071 2.044 0.857 RESID 13 (R): 0.796 0.419 -1.175 -0.286 1.872 0.903 RESID 14 (L): 1.861 0.617 0.099 0.164 0.425 0.158 RESID 15 (N): 0.059 0.220 0.178 -0.819 -0.410 1.152 RESID 16 (V): -2.718 0.029 0.539 -1.070 0.052 0.162 RESID 17 (T): 1.887 0.258 0.281 1.024 -0.318 0.415 RESID 18 (R): -1.355 -0.127 -0.980 -0.438 0.664 -0.294 RESID 19 (R): -1.223 0.504 0.232 0.240 -1.820 0.054 RESID 20 (L): -1.529 -0.031 0.987 -1.045 0.823 -0.201 RESID 21 (V): 0.502 0.365 -0.545 -1.034 -0.682 0.103 RESID 22 (W): 0.398 -0.108 -0.159 0.558 2.083 1.073 RESID 23 (L): -2.758 0.388 0.975 -0.440 0.635 -0.442 RESID 24 (G): 1.108 ----- -0.025 1.517 ----- 0.820 RESID 25 (E): 11.559 0.458 0.563 -1.474 2.014 0.199 RESID 26 (T): 6.734 -0.308 -0.448 1.560 -0.698 0.577 RESID 27 (A): 2.221 0.024 0.579 -0.141 -0.873 0.198 RESID 28 (L): -1.557 0.041 -0.138 -1.557 0.202 0.292 RESID 29 (D): -3.325 -0.122 -0.359 -0.825 -0.276 0.146 RESID 30 (L): 1.721 -0.026 2.380 -0.146 -0.884 0.101 RESID 31 (T): 4.900 0.245 -1.283 0.866 -0.599 0.668 RESID 32 (P): ----- 0.064 0.294 0.929 0.282 ----- RESID 33 (K): -0.457 -0.135 -1.166 0.617 1.320 -0.640 RESID 34 (E): -0.855 -0.519 0.020 1.287 1.690 -0.300 RESID 35 (Y): -2.307 -0.355 0.782 0.682 -0.215 1.184 RESID 36 (A): 2.199 -0.353 0.961 0.589 -0.402 0.824 RESID 37 (L): -2.667 -0.112 -1.529 -0.202 1.494 0.205 RESID 38 (L): -1.525 0.144 0.030 -0.818 -0.425 -0.241 RESID 39 (S): -1.494 -0.240 -0.928 0.770 5.392 0.827 RESID 40 (R): -0.834 -0.087 -0.364 -0.090 -0.822 -0.403 RESID 41 (L): -3.885 0.021 1.151 0.056 0.359 -0.006 RESID 42 (M): -0.424 -0.267 -0.405 2.364 1.168 0.979 RESID 43 (M): 0.932 -0.029 -0.709 -0.240 -0.337 -0.133 RESID 44 (K): 0.768 0.085 0.274 -1.984 -1.101 -0.282 RESID 45 (A): 0.238 -0.127 0.852 1.494 0.318 -0.659 RESID 46 (G): -1.215 ----- -0.615 0.358 ----- 0.437 RESID 47 (S): 0.697 0.206 -1.220 0.574 -0.153 1.073 RESID 48 (P): ----- -0.364 -0.515 -0.106 0.800 ----- RESID 49 (V): 0.035 0.163 -0.441 0.324 -0.043 0.309 RESID 50 (H): 1.298 -0.653 1.017 2.706 0.672 0.032 RESID 51 (R): -1.006 0.030 -0.277 1.655 1.264 -0.138 RESID 52 (E): 1.042 0.136 0.926 0.625 -0.268 3.793 RESID 53 (I): 0.352 0.052 -0.402 -0.610 0.816 -0.589 RESID 54 (L): -1.190 0.238 -1.151 -0.745 0.080 -0.109 RESID 55 (Y): -3.335 -0.011 0.589 -0.745 -0.234 0.800 RESID 56 (N): 1.908 -0.142 0.874 0.123 0.206 -0.215 RESID 57 (D): -1.816 0.138 0.897 0.399 -0.276 -0.172 RESID 58 (I): -6.518 0.435 -0.634 0.317 0.701 -0.159 RESID 59 (Y): 4.414 0.043 0.030 1.607 -1.438 -0.005 RESID 60 (S): 7.025 -0.205 0.602 -0.936 -0.785 -0.777 RESID 61 (W): 3.739 -0.572 0.450 0.804 -0.465 0.671 RESID 62 (D): -2.237 -0.109 -0.705 -0.329 -0.039 0.119 RESID 63 (N): 0.011 0.090 -1.055 -1.533 -0.160 0.227 RESID 64 (E): 3.291 0.359 0.525 -1.012 0.291 -0.377 RESID 65 (P): ----- 0.216 1.198 0.290 0.810 ----- RESID 66 (A): -4.407 0.120 0.787 -0.825 -0.785 -0.098 RESID 67 (T): -1.064 -0.076 2.322 1.864 -1.772 0.312 RESID 68 (N): -0.590 0.361 0.669 -1.393 -0.405 -0.248 RESID 69 (T): -3.985 0.128 0.210 -0.931 0.515 -0.375 RESID 70 (L): 0.505 -0.035 -1.364 -0.197 0.834 0.450 RESID 71 (E): -2.360 -0.494 0.720 1.791 -0.037 0.113 RESID 72 (V): 2.004 -0.132 -0.182 -0.003 -0.074 -0.277 RESID 73 (H): -1.597 0.203 0.792 -0.200 1.412 -1.240 RESID 74 (I): -0.800 -0.040 0.379 -3.561 -3.668 0.790 RESID 75 (H): 0.632 0.100 0.028 0.008 -0.941 -0.317 RESID 76 (N): 1.106 -0.164 1.009 0.155 -0.922 -0.077 RESID 77 (L): -0.785 -0.075 0.951 0.051 1.797 0.527 RESID 78 (R): -0.565 -0.065 0.495 -0.606 0.803 0.094 RESID 79 (E): 0.424 -0.083 -0.278 -0.001 0.426 0.073 RESID 80 (K): -1.213 0.170 0.074 0.475 1.461 -0.171 RESID 81 (I): -2.890 0.661 -1.582 -0.727 0.726 0.484 RESID 82 (G): 3.829 ----- 0.465 0.028 ----- -0.082 RESID 83 (K): 3.467 -0.166 -0.169 0.972 0.647 0.669 RESID 84 (S): -5.788 0.141 -0.708 -1.980 0.408 0.137 RESID 85 (R): -0.614 -0.248 0.960 1.975 0.228 -0.179 RESID 86 (I): -5.927 0.528 0.262 0.850 -0.836 -1.091 RESID 87 (R): 5.200 0.109 1.569 -1.227 -1.114 1.417 RESID 88 (T): 5.985 0.070 -0.781 2.249 -0.684 0.975 RESID 89 (V): 3.381 -0.007 ----- -0.176 -0.833 0.447 RESID 91 (G): ----- ----- -0.704 -0.691 ----- ----- RESID 92 (F): -2.310 0.036 -0.898 -0.570 3.433 0.327 RESID 93 (G): 1.328 ----- -0.974 2.287 ----- 0.448 RESID 94 (Y): 6.303 0.655 -1.000 -0.439 0.123 0.377 RESID 95 (M): -0.669 0.069 -0.215 -1.242 2.244 0.442 RESID 96 (L): 4.227 0.468 -1.563 -0.266 0.822 1.095 RESID 97 (A): 4.000 0.191 -0.506 -1.012 0.806 0.448 RESID 98 (N): -4.865 0.169 0.106 -0.345 0.600 0.190 RESID 99 (N): -3.070 0.415 -1.232 -0.879 0.994 -0.088 RESID 100 (I): -2.397 0.511 -1.376 -2.636 0.781 -0.613 RESID 101 (D): 4.216 0.147 -0.038 -1.008 0.468 0.255 RESID 102 (T): -1.362 0.285 -0.292 -1.658 1.314 0.396 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 96 Average Difference: -0.400 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 107 Average Difference: -0.096 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 99 Average Difference: -0.048 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 100 Average Difference: 0.044 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 93 Average Difference: -0.204 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 96 Average Difference: -0.213 +/- 0.623 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 121.990 121.990 122.101 -0.111 RESID 2 (Q): HA 4.337 4.337 4.266 0.071 RESID 2 (Q): C 176.320 176.320 175.639 0.681 RESID 2 (Q): CA 56.295 56.295 56.774 -0.479 RESID 2 (Q): CB 29.270 29.270 27.526 1.744 RESID 2 (Q): H 8.705 8.705 8.422 0.283 RESID 3 (G): N 110.481 110.481 110.140 0.341 RESID 3 (G): C 174.116 174.116 173.325 0.791 RESID 3 (G): CA 45.115 45.115 45.238 -0.123 RESID 3 (G): H 8.540 8.540 8.650 -0.110 RESID 4 (D): N 120.750 120.750 119.257 1.493 RESID 4 (D): HA 4.641 4.641 4.656 -0.015 RESID 4 (D): C 175.974 175.974 173.497 2.477 RESID 4 (D): CA 54.456 54.456 53.307 1.149 RESID 4 (D): CB 41.190 41.190 41.909 -0.719 RESID 4 (D): H 8.251 8.251 7.672 0.579 RESID 5 (N): N 118.421 118.421 117.986 0.435 RESID 5 (N): HA 4.761 4.761 4.857 -0.096 RESID 5 (N): C 174.017 174.017 173.169 0.848 RESID 5 (N): CA 53.354 53.354 53.281 0.073 RESID 5 (N): CB 38.936 38.936 39.737 -0.801 RESID 5 (N): H 8.513 8.513 8.475 0.038 RESID 6 (E): N 120.905 120.905 120.978 -0.073 RESID 6 (E): HA 5.472 5.472 5.150 0.322 RESID 6 (E): C 175.808 175.808 174.024 1.784 RESID 6 (E): CA 55.095 55.095 55.535 -0.440 RESID 6 (E): CB 33.013 33.013 32.917 0.096 RESID 6 (E): H 8.116 8.116 8.265 -0.149 RESID 7 (I): N 122.567 122.567 120.562 2.005 RESID 7 (I): HA 4.534 4.534 4.611 -0.077 RESID 7 (I): C 174.653 174.653 174.376 0.277 RESID 7 (I): CA 60.113 60.113 59.962 0.151 RESID 7 (I): CB 41.342 41.342 42.311 -0.969 RESID 7 (I): H 8.966 8.966 8.699 0.267 RESID 8 (S): N 120.446 120.446 118.492 1.954 RESID 8 (S): HA 5.536 5.536 5.361 0.175 RESID 8 (S): C 174.082 174.082 173.463 0.619 RESID 8 (S): CA 57.050 57.050 57.471 -0.421 RESID 8 (S): CB 65.470 65.470 65.874 -0.404 RESID 8 (S): H 8.773 8.773 8.438 0.335 RESID 9 (V): N 124.896 124.896 124.210 0.686 RESID 9 (V): HA 4.190 4.190 4.339 -0.149 RESID 9 (V): C 176.141 176.141 176.098 0.043 RESID 9 (V): CA 61.298 61.298 61.269 0.029 RESID 9 (V): CB 33.763 33.763 31.806 1.957 RESID 9 (V): H 8.874 8.874 8.878 -0.004 RESID 10 (G): N 117.992 117.992 118.005 -0.013 RESID 10 (G): C 174.785 174.785 174.506 0.279 RESID 10 (G): CA 47.330 47.330 46.371 0.959 RESID 10 (G): H 9.114 9.114 8.682 0.432 RESID 11 (N): N 124.908 124.908 121.937 2.971 RESID 11 (N): HA 4.688 4.688 4.693 -0.005 RESID 11 (N): C 174.765 174.765 174.384 0.381 RESID 11 (N): CA 52.878 52.878 52.652 0.226 RESID 11 (N): CB 37.277 37.277 39.238 -1.961 RESID 11 (N): H 8.609 8.609 8.583 0.026 RESID 12 (L): N 123.550 123.550 122.915 0.635 RESID 12 (L): HA 5.415 5.415 5.148 0.267 RESID 12 (L): C 175.653 175.653 175.210 0.443 RESID 12 (L): CA 53.937 53.937 54.040 -0.103 RESID 12 (L): CB 44.438 44.438 43.994 0.444 RESID 12 (L): H 8.256 8.256 7.343 0.913 RESID 13 (R): N 124.719 124.719 126.020 -1.301 RESID 13 (R): HA 5.227 5.227 4.843 0.384 RESID 13 (R): C 173.394 173.394 174.314 -0.920 RESID 13 (R): CA 55.017 55.017 54.906 0.111 RESID 13 (R): CB 34.507 34.507 33.647 0.860 RESID 13 (R): H 9.169 9.169 8.343 0.826 RESID 14 (L): N 127.743 127.743 125.520 2.223 RESID 14 (L): HA 5.316 5.316 5.339 -0.023 RESID 14 (L): C 174.807 174.807 174.159 0.648 RESID 14 (L): CA 53.816 53.816 53.879 -0.063 RESID 14 (L): CB 45.806 45.806 46.229 -0.423 RESID 14 (L): H 9.394 9.394 9.164 0.230 RESID 15 (N): N 125.577 125.577 126.110 -0.533 RESID 15 (N): HA 5.407 5.407 5.277 0.130 RESID 15 (N): C 175.621 175.621 175.892 -0.271 RESID 15 (N): CA 52.044 52.044 52.102 -0.058 RESID 15 (N): CB 40.067 40.067 39.501 0.566 RESID 15 (N): H 9.520 9.520 9.166 0.354 RESID 16 (V): N 123.478 123.478 125.923 -2.445 RESID 16 (V): HA 4.080 4.080 3.986 0.094 RESID 16 (V): C 177.902 177.902 177.378 0.524 RESID 16 (V): CA 64.414 64.414 65.480 -1.066 RESID 16 (V): CB 32.204 32.204 31.605 0.599 RESID 16 (V): H 8.759 8.759 8.583 0.176 RESID 17 (T): N 117.004 117.004 115.394 1.610 RESID 17 (T): HA 4.340 4.340 4.064 0.276 RESID 17 (T): C 176.177 176.177 176.172 0.005 RESID 17 (T): CA 65.922 65.922 65.109 0.812 RESID 17 (T): CB 68.899 68.899 68.990 -0.091 RESID 17 (T): H 8.045 8.045 7.737 0.308 RESID 18 (R): N 117.565 117.565 118.487 -0.922 RESID 18 (R): HA 4.198 4.198 4.344 -0.146 RESID 18 (R): C 174.802 174.802 175.917 -1.115 RESID 18 (R): CA 55.605 55.605 56.248 -0.643 RESID 18 (R): CB 31.225 31.225 31.080 0.145 RESID 18 (R): H 8.035 8.035 8.287 -0.252 RESID 19 (R): N 117.471 117.471 118.808 -1.337 RESID 19 (R): HA 3.914 3.914 3.450 0.464 RESID 19 (R): C 174.359 174.359 174.007 0.352 RESID 19 (R): CA 56.487 56.487 56.699 -0.212 RESID 19 (R): CB 26.248 26.248 27.344 -1.096 RESID 19 (R): H 7.877 7.877 7.960 -0.083 RESID 20 (L): N 118.701 118.701 119.383 -0.682 RESID 20 (L): HA 4.530 4.530 4.443 0.087 RESID 20 (L): C 174.619 174.619 173.852 0.767 RESID 20 (L): CA 52.854 52.854 53.444 -0.590 RESID 20 (L): CB 47.247 47.247 46.544 0.703 RESID 20 (L): H 7.565 7.565 7.690 -0.125 RESID 21 (V): N 120.636 120.636 118.114 2.522 RESID 21 (V): HA 5.197 5.197 5.071 0.126 RESID 21 (V): C 174.036 174.036 174.673 -0.637 RESID 21 (V): CA 59.871 59.871 61.195 -1.324 RESID 21 (V): CB 34.448 34.448 35.003 -0.555 RESID 21 (V): H 8.466 8.466 8.179 0.287 RESID 22 (W): N 126.709 126.709 126.317 0.392 RESID 22 (W): HA 5.130 5.130 5.381 -0.251 RESID 22 (W): C 174.877 174.877 174.910 -0.033 RESID 22 (W): CA 57.067 57.067 56.066 1.001 RESID 22 (W): CB 33.137 33.137 33.256 -0.119 RESID 22 (W): H 9.596 9.596 9.222 0.374 RESID 23 (L): N 123.443 123.443 123.099 0.344 RESID 23 (L): HA 5.034 5.034 4.676 0.358 RESID 23 (L): C 177.552 177.552 176.705 0.847 RESID 23 (L): CA 53.427 53.427 53.950 -0.523 RESID 23 (L): CB 43.922 43.922 43.595 0.327 RESID 23 (L): H 8.834 8.834 9.237 -0.403 RESID 24 (G): N 117.546 117.546 117.414 0.132 RESID 24 (G): C 174.915 174.915 175.136 -0.221 RESID 24 (G): CA 47.220 47.220 45.697 1.522 RESID 24 (G): H 9.401 9.401 8.697 0.704 RESID 25 (E): N 124.565 124.565 115.524 9.041 RESID 25 (E): HA 4.328 4.328 3.911 0.417 RESID 25 (E): C 176.350 176.350 175.543 0.807 RESID 25 (E): CA 56.400 56.400 58.217 -1.817 RESID 25 (E): CB 29.811 29.811 29.479 0.332 RESID 25 (E): H 9.051 9.051 8.914 0.137 RESID 26 (T): N 117.538 117.538 111.347 6.191 RESID 26 (T): HA 4.305 4.305 4.552 -0.247 RESID 26 (T): C 173.226 173.226 173.716 -0.490 RESID 26 (T): CA 62.118 62.118 61.032 1.086 RESID 26 (T): CB 70.399 70.399 70.659 -0.260 RESID 26 (T): H 8.140 8.140 7.389 0.751 RESID 27 (A): N 131.183 131.183 127.958 3.225 RESID 27 (A): HA 4.090 4.090 3.924 0.166 RESID 27 (A): C 177.483 177.483 176.900 0.583 RESID 27 (A): CA 52.434 52.434 52.122 0.312 RESID 27 (A): CB 17.915 17.915 18.855 -0.940 RESID 27 (A): H 8.937 8.937 8.548 0.389 RESID 28 (L): N 124.160 124.160 125.673 -1.513 RESID 28 (L): HA 4.336 4.336 4.342 -0.006 RESID 28 (L): C 176.114 176.114 176.237 -0.123 RESID 28 (L): CA 53.606 53.606 54.823 -1.217 RESID 28 (L): CB 43.322 43.322 43.641 -0.319 RESID 28 (L): H 8.663 8.663 8.159 0.504 RESID 29 (D): N 124.715 124.715 126.250 -1.535 RESID 29 (D): HA 4.710 4.710 4.687 0.023 RESID 29 (D): C 174.721 174.721 174.932 -0.211 RESID 29 (D): CA 53.324 53.324 53.162 0.162 RESID 29 (D): CB 40.336 40.336 39.921 0.415 RESID 29 (D): H 8.690 8.690 8.452 0.238 RESID 30 (L): N 123.472 123.472 120.115 3.357 RESID 30 (L): HA 4.831 4.831 4.937 -0.106 RESID 30 (L): C 177.944 177.944 176.321 1.623 RESID 30 (L): CA 52.937 52.937 53.239 -0.302 RESID 30 (L): CB 43.980 43.980 44.587 -0.607 RESID 30 (L): H 7.969 7.969 7.675 0.294 RESID 31 (T): N 115.969 115.969 113.351 2.618 RESID 31 (T): HA 4.700 4.700 4.488 0.212 RESID 31 (T): C 173.645 173.645 174.301 -0.656 RESID 31 (T): CA 60.704 60.704 60.640 0.064 RESID 31 (T): CB 67.869 67.869 68.547 -0.678 RESID 31 (T): H 8.864 8.864 9.370 -0.506 RESID 32 (P): HA 4.280 4.280 4.020 0.260 RESID 32 (P): C 178.657 178.657 178.608 0.049 RESID 32 (P): CA 66.504 66.504 66.106 0.398 RESID 32 (P): CB 31.979 31.979 31.718 0.261 RESID 33 (K): N 116.417 116.417 116.002 0.415 RESID 33 (K): HA 3.924 3.924 3.944 -0.020 RESID 33 (K): C 178.084 178.084 178.813 -0.729 RESID 33 (K): CA 59.665 59.665 59.575 0.090 RESID 33 (K): CB 32.572 32.572 31.516 1.056 RESID 33 (K): H 8.044 8.044 8.407 -0.363 RESID 34 (E): N 118.272 118.272 119.799 -1.527 RESID 34 (E): HA 3.620 3.620 3.850 -0.230 RESID 34 (E): C 178.512 178.512 178.828 -0.316 RESID 34 (E): CA 59.544 59.544 59.209 0.335 RESID 34 (E): CB 30.521 30.521 29.485 1.036 RESID 34 (E): H 7.376 7.376 7.481 -0.105 RESID 35 (Y): N 118.351 118.351 119.515 -1.164 RESID 35 (Y): HA 3.697 3.697 4.052 -0.355 RESID 35 (Y): C 177.597 177.597 176.991 0.606 RESID 35 (Y): CA 62.301 62.301 61.202 1.099 RESID 35 (Y): CB 37.934 37.934 38.246 -0.312 RESID 35 (Y): H 8.950 8.950 7.734 1.216 RESID 36 (A): N 123.913 123.913 122.296 1.617 RESID 36 (A): HA 3.743 3.743 4.058 -0.315 RESID 36 (A): C 180.061 180.061 178.846 1.215 RESID 36 (A): CA 55.413 55.413 54.693 0.720 RESID 36 (A): CB 18.062 18.062 18.295 -0.233 RESID 36 (A): H 8.147 8.147 7.693 0.454 RESID 37 (L): N 116.924 116.924 120.465 -3.541 RESID 37 (L): HA 3.910 3.910 4.033 -0.123 RESID 37 (L): C 177.760 177.760 178.627 -0.867 RESID 37 (L): CA 57.336 57.336 57.752 -0.416 RESID 37 (L): CB 43.043 43.043 42.048 0.995 RESID 37 (L): H 7.651 7.651 7.414 0.237 RESID 38 (L): N 118.232 118.232 119.220 -0.988 RESID 38 (L): HA 3.870 3.870 3.859 0.011 RESID 38 (L): C 178.524 178.524 178.251 0.273 RESID 38 (L): CA 57.397 57.397 57.538 -0.141 RESID 38 (L): CB 41.129 41.129 41.114 0.015 RESID 38 (L): H 8.550 8.550 8.475 0.075 RESID 39 (S): N 113.045 113.045 114.021 -0.976 RESID 39 (S): HA 3.700 3.700 3.933 -0.233 RESID 39 (S): C 175.854 175.854 176.808 -0.954 RESID 39 (S): CA 62.126 62.126 61.801 0.325 RESID 39 (S): CB 68.227 68.227 62.781 5.446 RESID 39 (S): H 8.540 8.540 7.975 0.565 RESID 40 (R): N 121.521 121.521 121.827 -0.306 RESID 40 (R): HA 4.010 4.010 4.184 -0.174 RESID 40 (R): C 178.731 178.731 178.267 0.464 RESID 40 (R): CA 58.311 58.311 57.979 0.332 RESID 40 (R): CB 28.525 28.525 29.606 -1.081 RESID 40 (R): H 7.112 7.112 7.349 -0.237 RESID 41 (L): N 115.939 115.939 120.347 -4.408 RESID 41 (L): HA 3.992 3.992 3.921 0.071 RESID 41 (L): C 180.049 180.049 179.398 0.651 RESID 41 (L): CA 57.836 57.836 58.171 -0.335 RESID 41 (L): CB 42.016 42.016 41.754 0.262 RESID 41 (L): H 7.960 7.960 7.589 0.371 RESID 42 (M): N 116.335 116.335 116.121 0.214 RESID 42 (M): HA 3.877 3.877 4.100 -0.223 RESID 42 (M): C 178.748 178.748 178.348 0.400 RESID 42 (M): CA 59.530 59.530 56.632 2.898 RESID 42 (M): CB 33.449 33.449 31.721 1.728 RESID 42 (M): H 8.825 8.825 8.078 0.747 RESID 43 (M): N 119.000 119.000 118.943 0.057 RESID 43 (M): HA 4.137 4.137 4.251 -0.114 RESID 43 (M): C 176.813 176.813 176.435 0.378 RESID 43 (M): CA 58.405 58.405 58.293 0.112 RESID 43 (M): CB 32.382 32.382 32.891 -0.509 RESID 43 (M): H 8.250 8.250 7.432 0.818 RESID 44 (K): N 117.715 117.715 117.644 0.071 RESID 44 (K): HA 4.631 4.631 4.557 0.074 RESID 44 (K): C 175.226 175.226 174.796 0.430 RESID 44 (K): CA 52.826 52.826 54.651 -1.825 RESID 44 (K): CB 31.471 31.471 32.799 -1.328 RESID 44 (K): H 7.088 7.088 7.399 -0.311 RESID 45 (A): N 122.613 122.613 122.052 0.561 RESID 45 (A): HA 4.319 4.319 4.323 -0.004 RESID 45 (A): C 178.994 178.994 178.421 0.573 RESID 45 (A): CA 54.674 54.674 53.585 1.089 RESID 45 (A): CB 19.397 19.397 18.941 0.456 RESID 45 (A): H 6.952 6.952 7.504 -0.552 RESID 46 (G): N 109.561 109.561 110.714 -1.153 RESID 46 (G): C 173.547 173.547 174.343 -0.796 RESID 46 (G): CA 45.466 45.466 44.960 0.506 RESID 46 (G): H 8.944 8.944 8.724 0.220 RESID 47 (S): N 116.886 116.886 116.392 0.494 RESID 47 (S): HA 5.130 5.130 4.931 0.199 RESID 47 (S): C 170.481 170.481 171.936 -1.455 RESID 47 (S): CA 55.988 55.988 55.205 0.783 RESID 47 (S): CB 65.098 65.098 64.995 0.103 RESID 47 (S): H 8.759 8.759 7.638 1.121 RESID 48 (P): HA 4.418 4.418 4.885 -0.467 RESID 48 (P): C 175.854 175.854 176.383 -0.529 RESID 48 (P): CA 62.446 62.446 62.623 -0.177 RESID 48 (P): CB 32.909 32.909 32.003 0.906 RESID 49 (V): N 124.173 124.173 124.141 0.032 RESID 49 (V): HA 4.411 4.411 4.387 0.024 RESID 49 (V): C 175.186 175.186 175.305 -0.119 RESID 49 (V): CA 61.459 61.459 60.931 0.528 RESID 49 (V): CB 33.496 33.496 34.658 -1.162 RESID 49 (V): H 9.235 9.235 8.976 0.259 RESID 50 (H): N 128.035 128.035 126.090 1.945 RESID 50 (H): HA 3.570 3.570 4.255 -0.685 RESID 50 (H): C 177.130 177.130 175.839 1.291 RESID 50 (H): CA 58.453 58.453 55.209 3.244 RESID 50 (H): CB 31.542 31.542 31.140 0.402 RESID 50 (H): H 8.791 8.791 8.859 -0.068 RESID 51 (R): N 125.631 125.631 128.565 -2.934 RESID 51 (R): HA 3.880 3.880 3.898 -0.018 RESID 51 (R): C 176.786 176.786 177.343 -0.557 RESID 51 (R): CA 60.079 60.079 59.472 0.607 RESID 51 (R): CB 30.150 30.150 30.208 -0.058 RESID 51 (R): H 8.544 8.544 8.907 -0.363 RESID 52 (E): N 120.964 120.964 119.209 1.755 RESID 52 (E): HA 4.080 4.080 3.886 0.194 RESID 52 (E): C 179.334 179.334 178.730 0.604 RESID 52 (E): CA 59.769 59.769 58.857 0.912 RESID 52 (E): CB 29.228 29.228 28.846 0.382 RESID 52 (E): H 10.831 10.831 7.492 3.339 RESID 53 (I): N 119.337 119.337 118.943 0.394 RESID 53 (I): HA 3.871 3.871 3.821 0.050 RESID 53 (I): C 178.080 178.080 178.092 -0.012 RESID 53 (I): CA 63.110 63.110 64.477 -1.367 RESID 53 (I): CB 37.496 37.496 38.184 -0.688 RESID 53 (I): H 7.239 7.239 8.145 -0.906 RESID 54 (L): N 118.502 118.502 119.667 -1.165 RESID 54 (L): HA 4.160 4.160 4.224 -0.064 RESID 54 (L): C 178.676 178.676 178.881 -0.205 RESID 54 (L): CA 57.074 57.074 56.849 0.225 RESID 54 (L): CB 41.323 41.323 41.482 -0.159 RESID 54 (L): H 7.198 7.198 7.350 -0.152 RESID 55 (Y): N 117.114 117.114 119.865 -2.751 RESID 55 (Y): HA 4.135 4.135 3.944 0.191 RESID 55 (Y): C 177.987 177.987 177.158 0.829 RESID 55 (Y): CA 61.137 61.137 62.702 -1.565 RESID 55 (Y): CB 38.107 38.107 38.377 -0.270 RESID 55 (Y): H 8.872 8.872 8.351 0.521 RESID 56 (N): N 116.720 116.720 115.719 1.001 RESID 56 (N): HA 4.485 4.485 4.463 0.022 RESID 56 (N): C 177.439 177.439 177.296 0.143 RESID 56 (N): CA 56.013 56.013 56.349 -0.336 RESID 56 (N): CB 38.290 38.290 37.820 0.470 RESID 56 (N): H 7.796 7.796 8.113 -0.317 RESID 57 (D): N 118.532 118.532 121.407 -2.875 RESID 57 (D): HA 4.540 4.540 4.393 0.147 RESID 57 (D): C 177.886 177.886 177.755 0.131 RESID 57 (D): CA 57.086 57.086 56.684 0.402 RESID 57 (D): CB 40.880 40.880 40.621 0.259 RESID 57 (D): H 7.842 7.842 7.714 0.128 RESID 58 (I): N 109.975 109.975 118.769 -8.794 RESID 58 (I): HA 4.300 4.300 3.750 0.550 RESID 58 (I): C 175.916 175.916 177.094 -1.178 RESID 58 (I): CA 61.340 61.340 60.973 0.367 RESID 58 (I): CB 38.830 38.830 36.712 2.118 RESID 58 (I): H 7.277 7.277 7.160 0.117 RESID 59 (Y): N 122.761 122.761 119.994 2.767 RESID 59 (Y): HA 4.296 4.296 3.939 0.357 RESID 59 (Y): C 176.037 176.037 176.870 -0.833 RESID 59 (Y): CA 59.170 59.170 60.587 -1.417 RESID 59 (Y): CB 38.277 38.277 38.692 -0.415 RESID 59 (Y): H 7.788 7.788 8.251 -0.463 RESID 60 (S): N 117.350 117.350 112.537 4.813 RESID 60 (S): HA 4.292 4.292 3.604 0.688 RESID 60 (S): C 174.206 174.206 173.921 0.285 RESID 60 (S): CA 57.976 57.976 59.602 -1.627 RESID 60 (S): CB 63.884 63.884 61.994 1.890 RESID 60 (S): H 7.721 7.721 7.514 0.207 RESID 61 (W): N 122.170 122.170 115.698 6.472 RESID 61 (W): HA 4.477 4.477 4.401 0.076 RESID 61 (W): C 175.798 175.798 175.919 -0.121 RESID 61 (W): CA 57.863 57.863 57.203 0.660 RESID 61 (W): CB 28.826 28.826 26.796 2.030 RESID 61 (W): H 7.990 7.990 7.887 0.103 RESID 62 (D): N 119.118 119.118 117.817 1.301 RESID 62 (D): HA 4.440 4.440 4.720 -0.280 RESID 62 (D): C 175.559 175.559 177.253 -1.694 RESID 62 (D): CA 53.811 53.811 55.181 -1.370 RESID 62 (D): CB 40.716 40.716 41.898 -1.181 RESID 62 (D): H 7.900 7.900 8.270 -0.370 RESID 63 (N): N 117.586 117.586 119.607 -2.021 RESID 63 (N): HA 4.546 4.546 4.530 0.016 RESID 63 (N): C 174.737 174.737 174.728 0.009 RESID 63 (N): CA 53.158 53.158 54.700 -1.542 RESID 63 (N): CB 38.743 38.743 38.715 0.028 RESID 63 (N): H 8.080 8.080 7.830 0.250 RESID 64 (E): N 121.831 121.831 116.895 4.936 RESID 64 (E): HA 4.580 4.580 4.262 0.318 RESID 64 (E): C 174.706 174.706 174.001 0.705 RESID 64 (E): CA 54.760 54.760 55.813 -1.053 RESID 64 (E): CB 29.829 29.829 29.465 0.364 RESID 64 (E): H 8.224 8.224 8.644 -0.420 RESID 65 (P): HA 4.394 4.394 4.321 0.073 RESID 65 (P): C 177.312 177.312 176.196 1.116 RESID 65 (P): CA 63.824 63.824 63.549 0.275 RESID 65 (P): CB 31.871 31.871 31.955 -0.084 RESID 66 (A): N 122.755 122.755 127.061 -4.306 RESID 66 (A): HA 4.350 4.350 4.290 0.060 RESID 66 (A): C 178.352 178.352 178.013 0.339 RESID 66 (A): CA 52.848 52.848 53.445 -0.597 RESID 66 (A): CB 19.086 19.086 19.031 0.055 RESID 66 (A): H 8.465 8.465 8.588 -0.123 RESID 67 (T): N 111.079 111.079 109.592 1.487 RESID 67 (T): HA 4.287 4.287 4.382 -0.095 RESID 67 (T): C 175.040 175.040 172.941 2.099 RESID 67 (T): CA 62.505 62.505 61.675 0.830 RESID 67 (T): CB 69.187 69.187 68.643 0.544 RESID 67 (T): H 8.002 8.002 7.569 0.433 RESID 68 (N): N 120.768 120.768 120.223 0.545 RESID 68 (N): HA 4.979 4.979 4.595 0.384 RESID 68 (N): C 175.250 175.250 175.083 0.167 RESID 68 (N): CA 53.036 53.036 54.800 -1.764 RESID 68 (N): CB 38.678 38.678 38.449 0.229 RESID 68 (N): H 8.280 8.280 8.620 -0.340 RESID 69 (T): N 112.288 112.288 117.409 -5.121 RESID 69 (T): HA 4.480 4.480 4.261 0.219 RESID 69 (T): C 175.830 175.830 175.441 0.389 RESID 69 (T): CA 62.328 62.328 62.771 -0.443 RESID 69 (T): CB 69.927 69.927 69.734 0.193 RESID 69 (T): H 7.691 7.691 8.358 -0.667 RESID 70 (L): N 123.384 123.384 122.161 1.223 RESID 70 (L): HA 4.080 4.080 4.042 0.038 RESID 70 (L): C 177.457 177.457 178.198 -0.741 RESID 70 (L): CA 58.608 58.608 58.843 -0.235 RESID 70 (L): CB 41.494 41.494 41.335 0.159 RESID 70 (L): H 8.843 8.843 7.947 0.896 RESID 71 (E): N 116.878 116.878 119.127 -2.249 RESID 71 (E): HA 3.705 3.705 4.102 -0.397 RESID 71 (E): C 179.305 179.305 179.027 0.278 RESID 71 (E): CA 61.171 61.171 59.462 1.708 RESID 71 (E): CB 28.828 28.828 29.155 -0.327 RESID 71 (E): H 8.652 8.652 8.665 -0.013 RESID 72 (V): N 121.419 121.419 118.280 3.139 RESID 72 (V): HA 3.685 3.685 3.726 -0.041 RESID 72 (V): C 177.680 177.680 177.665 0.015 RESID 72 (V): CA 66.111 66.111 66.379 -0.268 RESID 72 (V): CB 31.467 31.467 31.806 -0.339 RESID 72 (V): H 7.559 7.559 7.825 -0.266 RESID 73 (H): N 118.272 118.272 120.284 -2.012 RESID 73 (H): HA 4.460 4.460 4.286 0.174 RESID 73 (H): C 178.616 178.616 177.592 1.024 RESID 73 (H): CA 60.206 60.206 59.177 1.029 RESID 73 (H): CB 31.269 31.269 29.468 1.800 RESID 73 (H): H 7.420 7.420 8.191 -0.771 RESID 74 (I): N 118.940 118.940 119.406 -0.466 RESID 74 (I): HA 3.570 3.570 3.540 0.030 RESID 74 (I): C 177.819 177.819 177.508 0.311 RESID 74 (I): CA 61.943 61.943 65.460 -3.517 RESID 74 (I): CB 34.275 34.275 37.515 -3.240 RESID 74 (I): H 8.515 8.515 7.878 0.637 RESID 75 (H): N 120.484 120.484 119.774 0.710 RESID 75 (H): HA 4.270 4.270 4.109 0.161 RESID 75 (H): C 177.445 177.445 177.219 0.226 RESID 75 (H): CA 60.116 60.116 59.833 0.283 RESID 75 (H): CB 28.812 28.812 30.177 -1.365 RESID 75 (H): H 8.189 8.189 7.919 0.270 RESID 76 (N): N 119.098 119.098 118.554 0.544 RESID 76 (N): HA 4.389 4.389 4.408 -0.019 RESID 76 (N): C 178.615 178.615 177.604 1.011 RESID 76 (N): CA 55.505 55.505 55.668 -0.163 RESID 76 (N): CB 37.309 37.309 38.960 -1.651 RESID 76 (N): H 8.456 8.456 7.982 0.474 RESID 77 (L): N 120.517 120.517 119.491 1.026 RESID 77 (L): HA 3.951 3.951 4.278 -0.327 RESID 77 (L): C 178.945 178.945 178.327 0.618 RESID 77 (L): CA 57.996 57.996 57.520 0.476 RESID 77 (L): CB 43.106 43.106 41.386 1.720 RESID 77 (L): H 8.579 8.579 8.313 0.266 RESID 78 (R): N 119.521 119.521 120.040 -0.519 RESID 78 (R): HA 3.660 3.660 3.796 -0.136 RESID 78 (R): C 178.766 178.766 178.360 0.406 RESID 78 (R): CA 59.435 59.435 60.231 -0.796 RESID 78 (R): CB 30.834 30.834 30.273 0.561 RESID 78 (R): H 8.687 8.687 8.733 -0.046 RESID 79 (E): N 116.882 116.882 116.183 0.699 RESID 79 (E): HA 3.929 3.929 4.075 -0.146 RESID 79 (E): C 178.226 178.226 178.149 0.077 RESID 79 (E): CA 58.666 58.666 58.454 0.212 RESID 79 (E): CB 29.551 29.551 29.183 0.368 RESID 79 (E): H 7.717 7.717 7.706 0.011 RESID 80 (K): N 116.574 116.574 117.640 -1.066 RESID 80 (K): HA 4.252 4.252 4.190 0.062 RESID 80 (K): C 178.413 178.413 178.228 0.185 RESID 80 (K): CA 59.061 59.061 58.315 0.746 RESID 80 (K): CB 34.438 34.438 33.473 0.965 RESID 80 (K): H 7.419 7.419 7.617 -0.198 RESID 81 (I): N 108.393 108.393 112.071 -3.678 RESID 81 (I): HA 4.684 4.684 4.151 0.533 RESID 81 (I): C 174.986 174.986 176.274 -1.288 RESID 81 (I): CA 61.146 61.146 61.518 -0.372 RESID 81 (I): CB 39.212 39.212 38.397 0.815 RESID 81 (I): H 8.162 8.162 7.401 0.761 RESID 82 (G): N 113.636 113.636 109.979 3.657 RESID 82 (G): C 175.419 175.419 175.049 0.370 RESID 82 (G): CA 44.856 44.856 44.917 -0.061 RESID 82 (G): H 7.852 7.852 7.850 0.002 RESID 83 (K): N 125.732 125.732 122.517 3.215 RESID 83 (K): HA 3.730 3.730 3.897 -0.167 RESID 83 (K): C 178.177 178.177 178.234 -0.057 RESID 83 (K): CA 59.922 59.922 58.998 0.924 RESID 83 (K): CB 32.366 32.366 31.767 0.599 RESID 83 (K): H 8.511 8.511 8.140 0.371 RESID 84 (S): N 110.852 110.852 116.409 -5.557 RESID 84 (S): HA 4.346 4.346 4.148 0.198 RESID 84 (S): C 175.008 175.008 175.793 -0.785 RESID 84 (S): CA 58.935 58.935 61.094 -2.159 RESID 84 (S): CB 63.140 63.140 62.454 0.686 RESID 84 (S): H 8.438 8.438 8.354 0.084 RESID 85 (R): N 118.561 118.561 119.053 -0.492 RESID 85 (R): HA 4.230 4.230 4.325 -0.095 RESID 85 (R): C 176.208 176.208 175.674 0.534 RESID 85 (R): CA 57.156 57.156 55.120 2.036 RESID 85 (R): CB 30.388 30.388 29.644 0.744 RESID 85 (R): H 7.656 7.656 7.775 -0.119 RESID 86 (I): N 113.200 113.200 119.496 -6.296 RESID 86 (I): HA 4.895 4.895 4.281 0.614 RESID 86 (I): C 175.573 175.573 174.097 1.476 RESID 86 (I): CA 59.461 59.461 60.454 -0.993 RESID 86 (I): CB 39.188 39.188 41.484 -2.296 RESID 86 (I): H 6.880 6.880 8.137 -1.257 RESID 87 (R): N 128.727 128.727 128.056 0.671 RESID 87 (R): HA 4.797 4.797 4.692 0.105 RESID 87 (R): C 176.501 176.501 175.548 0.953 RESID 87 (R): CA 53.664 53.664 53.896 -0.232 RESID 87 (R): CB 32.011 32.011 30.121 1.890 RESID 87 (R): H 9.786 9.786 9.216 0.570 RESID 88 (T): N 122.821 122.821 117.260 5.561 RESID 88 (T): HA 4.138 4.138 3.975 0.163 RESID 88 (T): C 173.802 173.802 174.150 -0.348 RESID 88 (T): CA 63.514 63.514 62.178 1.335 RESID 88 (T): CB 68.908 68.908 69.304 -0.396 RESID 88 (T): H 9.421 9.421 8.221 1.200 RESID 89 (V): N 130.400 130.400 127.021 3.379 RESID 89 (V): HA 4.180 4.180 4.167 0.013 RESID 89 (V): CA 61.378 61.378 61.222 0.156 RESID 89 (V): CB 30.886 30.886 32.187 -1.301 RESID 89 (V): H 8.400 8.400 7.872 0.528 RESID 91 (G): C 173.530 173.530 174.941 -1.411 RESID 91 (G): CA 45.525 45.525 45.911 -0.386 RESID 92 (F): N 119.601 119.601 122.718 -3.117 RESID 92 (F): HA 4.441 4.441 4.284 0.157 RESID 92 (F): C 174.744 174.744 175.403 -0.659 RESID 92 (F): CA 60.054 60.054 60.910 -0.856 RESID 92 (F): CB 43.433 43.433 39.685 3.748 RESID 92 (F): H 8.332 8.332 8.064 0.268 RESID 93 (G): N 105.445 105.445 103.748 1.697 RESID 93 (G): C 171.776 171.776 172.745 -0.969 RESID 93 (G): CA 46.715 46.715 44.418 2.297 RESID 93 (G): H 8.377 8.377 7.689 0.688 RESID 94 (Y): N 122.471 122.471 116.283 6.188 RESID 94 (Y): HA 5.430 5.430 4.701 0.729 RESID 94 (Y): C 172.889 172.889 173.876 -0.987 RESID 94 (Y): CA 57.369 57.369 57.904 -0.535 RESID 94 (Y): CB 44.052 44.052 43.931 0.121 RESID 94 (Y): H 8.475 8.475 8.348 0.127 RESID 95 (M): N 118.643 118.643 118.942 -0.299 RESID 95 (M): HA 4.890 4.890 4.820 0.070 RESID 95 (M): C 173.438 173.438 173.581 -0.143 RESID 95 (M): CA 54.125 54.125 55.315 -1.190 RESID 95 (M): CB 39.364 39.364 37.119 2.245 RESID 95 (M): H 8.936 8.936 8.439 0.497 RESID 96 (L): N 130.194 130.194 125.585 4.609 RESID 96 (L): HA 5.080 5.080 4.663 0.417 RESID 96 (L): C 174.912 174.912 176.151 -1.239 RESID 96 (L): CA 53.482 53.482 53.724 -0.242 RESID 96 (L): CB 43.756 43.756 42.998 0.758 RESID 96 (L): H 9.848 9.848 8.720 1.128 RESID 97 (A): N 131.168 131.168 127.095 4.073 RESID 97 (A): HA 4.336 4.336 4.299 0.037 RESID 97 (A): C 176.560 176.560 177.037 -0.477 RESID 97 (A): CA 51.895 51.895 52.141 -0.246 RESID 97 (A): CB 20.011 20.011 19.455 0.556 RESID 97 (A): H 8.681 8.681 8.315 0.366 RESID 98 (N): N 118.268 118.268 124.250 -5.982 RESID 98 (N): HA 4.680 4.680 4.623 0.057 RESID 98 (N): C 174.939 174.939 174.889 0.050 RESID 98 (N): CA 52.429 52.429 52.737 -0.308 RESID 98 (N): CB 38.912 38.912 38.158 0.754 RESID 98 (N): H 8.654 8.654 8.582 0.072 RESID 99 (N): N 117.488 117.488 119.572 -2.084 RESID 99 (N): HA 4.800 4.800 4.416 0.384 RESID 99 (N): C 174.744 174.744 175.217 -0.473 RESID 99 (N): CA 53.048 53.048 53.818 -0.770 RESID 99 (N): CB 39.039 39.039 37.440 1.599 RESID 99 (N): H 8.131 8.131 8.625 -0.494 RESID 100 (I): N 118.881 118.881 121.093 -2.212 RESID 100 (I): HA 4.240 4.240 3.993 0.247 RESID 100 (I): C 175.769 175.769 176.801 -1.032 RESID 100 (I): CA 61.004 61.004 61.652 -0.648 RESID 100 (I): CB 38.679 38.679 37.845 0.834 RESID 100 (I): H 8.139 8.139 8.321 -0.182 RESID 101 (D): N 123.516 123.516 119.959 3.557 RESID 101 (D): HA 4.720 4.720 4.457 0.263 RESID 101 (D): C 176.210 176.210 175.122 1.088 RESID 101 (D): CA 54.513 54.513 55.349 -0.836 RESID 101 (D): CB 41.221 41.221 39.997 1.224 RESID 101 (D): H 8.426 8.426 8.389 0.037 RESID 102 (T): N 113.358 113.358 113.034 0.324 RESID 102 (T): HA 4.360 4.360 4.473 -0.113 RESID 102 (T): C 173.733 173.733 172.906 0.827 RESID 102 (T): CA 61.477 61.477 61.687 -0.210 RESID 102 (T): CB 69.788 69.788 70.730 -0.942 RESID 102 (T): H 8.045 8.045 7.714 0.331 N HA C CA CB H RESID 3 (G): 0.341 ----- 0.791 -0.123 ----- -0.110 RESID 4 (D): 1.493 -0.015 2.477 1.149 -0.719 0.579 RESID 5 (N): 0.435 -0.096 0.848 0.073 -0.801 0.038 RESID 6 (E): -0.073 0.322 1.784 -0.440 0.096 -0.149 RESID 7 (I): 2.005 -0.077 0.277 0.151 -0.969 0.267 RESID 8 (S): 1.954 0.175 0.619 -0.421 -0.404 0.335 RESID 9 (V): 0.686 -0.149 0.043 0.029 1.957 -0.004 RESID 10 (G): -0.013 ----- 0.279 0.959 ----- 0.432 RESID 11 (N): 2.971 -0.005 0.381 0.226 -1.961 0.026 RESID 12 (L): 0.635 0.267 0.443 -0.103 0.444 0.913 RESID 13 (R): -1.301 0.384 -0.920 0.111 0.860 0.826 RESID 14 (L): 2.223 -0.023 0.648 -0.063 -0.423 0.230 RESID 15 (N): -0.533 0.130 -0.271 -0.058 0.566 0.354 RESID 16 (V): -2.445 0.094 0.524 -1.066 0.599 0.176 RESID 17 (T): 1.610 0.276 0.005 0.812 -0.091 0.308 RESID 18 (R): -0.922 -0.146 -1.115 -0.643 0.145 -0.252 RESID 19 (R): -1.337 0.464 0.352 -0.212 -1.096 -0.083 RESID 20 (L): -0.682 0.087 0.767 -0.590 0.703 -0.125 RESID 21 (V): 2.522 0.126 -0.637 -1.324 -0.555 0.287 RESID 22 (W): 0.392 -0.251 -0.033 1.001 -0.119 0.374 RESID 23 (L): 0.344 0.358 0.847 -0.523 0.327 -0.403 RESID 24 (G): 0.132 ----- -0.221 1.522 ----- 0.704 RESID 25 (E): 9.041 0.417 0.807 -1.817 0.332 0.137 RESID 26 (T): 6.191 -0.247 -0.490 1.086 -0.260 0.751 RESID 27 (A): 3.225 0.166 0.583 0.312 -0.940 0.389 RESID 28 (L): -1.513 -0.006 -0.123 -1.217 -0.319 0.504 RESID 29 (D): -1.535 0.023 -0.211 0.162 0.415 0.238 RESID 30 (L): 3.357 -0.106 1.623 -0.302 -0.607 0.294 RESID 31 (T): 2.618 0.212 -0.656 0.064 -0.678 -0.506 RESID 32 (P): ----- 0.260 0.049 0.398 0.261 ----- RESID 33 (K): 0.415 -0.020 -0.729 0.090 1.056 -0.363 RESID 34 (E): -1.527 -0.230 -0.316 0.335 1.036 -0.105 RESID 35 (Y): -1.164 -0.355 0.606 1.099 -0.312 1.216 RESID 36 (A): 1.617 -0.315 1.215 0.720 -0.233 0.454 RESID 37 (L): -3.541 -0.123 -0.867 -0.416 0.995 0.237 RESID 38 (L): -0.988 0.011 0.273 -0.141 0.015 0.075 RESID 39 (S): -0.976 -0.233 -0.954 0.325 5.446 0.565 RESID 40 (R): -0.306 -0.174 0.464 0.332 -1.081 -0.237 RESID 41 (L): -4.408 0.071 0.651 -0.335 0.262 0.371 RESID 42 (M): 0.214 -0.223 0.400 2.898 1.728 0.747 RESID 43 (M): 0.057 -0.114 0.378 0.112 -0.509 0.818 RESID 44 (K): 0.071 0.074 0.430 -1.825 -1.328 -0.311 RESID 45 (A): 0.561 -0.004 0.573 1.089 0.456 -0.552 RESID 46 (G): -1.153 ----- -0.796 0.506 ----- 0.220 RESID 47 (S): 0.494 0.199 -1.455 0.783 0.103 1.121 RESID 48 (P): ----- -0.467 -0.529 -0.177 0.906 ----- RESID 49 (V): 0.032 0.024 -0.119 0.528 -1.162 0.259 RESID 50 (H): 1.945 -0.685 1.291 3.244 0.402 -0.068 RESID 51 (R): -2.934 -0.018 -0.557 0.607 -0.058 -0.363 RESID 52 (E): 1.755 0.194 0.604 0.912 0.382 3.339 RESID 53 (I): 0.394 0.050 -0.012 -1.367 -0.688 -0.906 RESID 54 (L): -1.165 -0.064 -0.205 0.225 -0.159 -0.152 RESID 55 (Y): -2.751 0.191 0.829 -1.565 -0.270 0.521 RESID 56 (N): 1.001 0.022 0.143 -0.336 0.470 -0.317 RESID 57 (D): -2.875 0.147 0.131 0.402 0.259 0.128 RESID 58 (I): -8.794 0.550 -1.178 0.367 2.118 0.117 RESID 59 (Y): 2.767 0.357 -0.833 -1.417 -0.415 -0.463 RESID 60 (S): 4.813 0.688 0.285 -1.627 1.890 0.207 RESID 61 (W): 6.472 0.076 -0.121 0.660 2.030 0.103 RESID 62 (D): 1.301 -0.280 -1.694 -1.370 -1.181 -0.370 RESID 63 (N): -2.021 0.016 0.009 -1.542 0.028 0.250 RESID 64 (E): 4.936 0.318 0.705 -1.053 0.364 -0.420 RESID 65 (P): ----- 0.073 1.116 0.275 -0.084 ----- RESID 66 (A): -4.306 0.060 0.339 -0.597 0.055 -0.123 RESID 67 (T): 1.487 -0.095 2.099 0.830 0.544 0.433 RESID 68 (N): 0.545 0.384 0.167 -1.764 0.229 -0.340 RESID 69 (T): -5.121 0.219 0.389 -0.443 0.193 -0.667 RESID 70 (L): 1.223 0.038 -0.741 -0.235 0.159 0.896 RESID 71 (E): -2.249 -0.397 0.278 1.708 -0.327 -0.013 RESID 72 (V): 3.139 -0.041 0.015 -0.268 -0.339 -0.266 RESID 73 (H): -2.012 0.174 1.024 1.029 1.800 -0.771 RESID 74 (I): -0.466 0.030 0.311 -3.517 -3.240 0.637 RESID 75 (H): 0.710 0.161 0.226 0.283 -1.365 0.270 RESID 76 (N): 0.544 -0.019 1.011 -0.163 -1.651 0.474 RESID 77 (L): 1.026 -0.327 0.618 0.476 1.720 0.266 RESID 78 (R): -0.519 -0.136 0.406 -0.796 0.561 -0.046 RESID 79 (E): 0.699 -0.146 0.077 0.212 0.368 0.011 RESID 80 (K): -1.066 0.062 0.185 0.746 0.965 -0.198 RESID 81 (I): -3.678 0.533 -1.288 -0.372 0.815 0.761 RESID 82 (G): 3.657 ----- 0.370 -0.061 ----- 0.002 RESID 83 (K): 3.215 -0.167 -0.057 0.924 0.599 0.371 RESID 84 (S): -5.557 0.198 -0.785 -2.159 0.686 0.084 RESID 85 (R): -0.492 -0.095 0.534 2.036 0.744 -0.119 RESID 86 (I): -6.296 0.614 1.476 -0.993 -2.296 -1.257 RESID 87 (R): 0.671 0.105 0.953 -0.232 1.890 0.570 RESID 88 (T): 5.561 0.163 -0.348 1.335 -0.396 1.200 RESID 89 (V): 3.379 0.013 ----- 0.156 -1.301 0.528 RESID 91 (G): ----- ----- -1.411 -0.386 ----- ----- RESID 92 (F): -3.117 0.157 -0.659 -0.856 3.748 0.268 RESID 93 (G): 1.697 ----- -0.969 2.297 ----- 0.688 RESID 94 (Y): 6.188 0.729 -0.987 -0.535 0.121 0.127 RESID 95 (M): -0.299 0.070 -0.143 -1.190 2.245 0.497 RESID 96 (L): 4.609 0.417 -1.239 -0.242 0.758 1.128 RESID 97 (A): 4.073 0.037 -0.477 -0.246 0.556 0.366 RESID 98 (N): -5.982 0.057 0.050 -0.308 0.754 0.072 RESID 99 (N): -2.084 0.384 -0.473 -0.770 1.599 -0.494 RESID 100 (I): -2.212 0.247 -1.032 -0.648 0.834 -0.182 RESID 101 (D): 3.557 0.263 1.088 -0.836 1.224 0.037 RESID 102 (T): 0.324 -0.113 0.827 -0.210 -0.942 0.331 DATA CS_STAT_INFO N RMS: 2.930 ppm Count: 96 Average Difference: -0.279 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 107 Average Difference: -0.098 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.798 ppm Count: 99 Average Difference: -0.118 +/- 0.793 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 100 Average Difference: 0.048 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 93 Average Difference: -0.240 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 96 Average Difference: -0.192 +/- 0.562 ppm