For BMRB entry 25098: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 122.338 -2.372 RESID 28 (M): H 8.438 8.438 7.734 0.704 RESID 29 (G): N 109.326 109.326 109.825 -0.499 RESID 29 (G): CA 44.803 44.803 44.402 0.401 RESID 29 (G): H 8.343 8.343 8.297 0.046 RESID 30 (Q): N 121.171 121.171 119.383 1.788 RESID 30 (Q): HA 4.548 4.548 4.539 0.009 RESID 30 (Q): CA 54.981 54.981 54.704 0.277 RESID 30 (Q): CB 30.824 30.824 32.180 -1.356 RESID 30 (Q): H 8.174 8.174 8.844 -0.670 RESID 31 (K): N 125.160 125.160 125.349 -0.189 RESID 31 (K): HA 4.829 4.829 4.362 0.467 RESID 31 (K): CA 55.952 55.952 56.034 -0.082 RESID 31 (K): CB 33.322 33.322 33.244 0.078 RESID 31 (K): H 8.713 8.713 8.752 -0.039 RESID 32 (A): N 123.842 123.842 129.446 -5.604 RESID 32 (A): HA 4.125 4.125 4.279 -0.154 RESID 32 (A): CA 52.301 52.301 51.855 0.446 RESID 32 (A): CB 18.956 18.956 20.061 -1.105 RESID 32 (A): H 8.152 8.152 8.178 -0.026 RESID 33 (Q): N 121.807 121.807 120.291 1.516 RESID 33 (Q): HA 4.380 4.380 4.309 0.071 RESID 33 (Q): CA 55.299 55.299 55.322 -0.023 RESID 33 (Q): CB 29.835 29.835 29.551 0.284 RESID 33 (Q): H 8.808 8.808 8.405 0.403 RESID 34 (Q): N 124.320 124.320 124.614 -0.294 RESID 34 (Q): HA 4.212 4.212 4.348 -0.136 RESID 34 (Q): CA 55.368 55.368 55.474 -0.106 RESID 34 (Q): CB 27.615 27.615 29.189 -1.573 RESID 34 (Q): H 9.025 9.025 8.519 0.506 RESID 35 (K): N 126.662 126.662 123.796 2.866 RESID 35 (K): HA 4.441 4.441 4.269 0.172 RESID 35 (K): CA 54.126 54.126 54.218 -0.092 RESID 35 (K): CB 31.475 31.475 32.737 -1.262 RESID 35 (K): H 8.479 8.479 8.619 -0.140 RESID 36 (N): N 118.026 118.026 118.840 -0.814 RESID 36 (N): HA 4.611 4.611 4.571 0.040 RESID 36 (N): CA 53.478 53.478 53.881 -0.403 RESID 36 (N): CB 36.839 36.839 37.141 -0.302 RESID 36 (N): H 8.062 8.062 8.297 -0.235 RESID 37 (G): N 111.719 111.719 107.876 3.843 RESID 37 (G): CA 45.230 45.230 45.540 -0.310 RESID 37 (G): H 8.285 8.285 8.182 0.103 RESID 38 (Y): N 114.733 114.733 114.124 0.609 RESID 38 (Y): HA 5.107 5.107 5.274 -0.167 RESID 38 (Y): CA 55.398 55.398 55.265 0.133 RESID 38 (Y): CB 39.246 39.246 40.195 -0.949 RESID 38 (Y): H 7.158 7.158 7.208 -0.050 RESID 39 (Q): N 117.964 117.964 117.185 0.779 RESID 39 (Q): HA 5.472 5.472 5.117 0.355 RESID 39 (Q): CA 52.396 52.396 53.786 -1.390 RESID 39 (Q): CB 30.812 30.812 32.645 -1.833 RESID 39 (Q): H 9.401 9.401 9.028 0.373 RESID 40 (E): N 123.527 123.527 121.410 2.117 RESID 40 (E): HA 5.809 5.809 5.554 0.255 RESID 40 (E): CA 54.574 54.574 54.977 -0.403 RESID 40 (E): CB 35.999 35.999 34.412 1.587 RESID 40 (E): H 9.027 9.027 8.813 0.214 RESID 41 (I): N 124.884 124.884 122.830 2.054 RESID 41 (I): HA 4.686 4.686 4.510 0.176 RESID 41 (I): CA 59.126 59.126 60.339 -1.213 RESID 41 (I): CB 42.658 42.658 42.073 0.585 RESID 41 (I): H 8.503 8.503 8.338 0.165 RESID 42 (R): N 127.316 127.316 129.121 -1.805 RESID 42 (R): HA 5.136 5.136 4.583 0.553 RESID 42 (R): CA 54.461 54.461 55.774 -1.313 RESID 42 (R): CB 32.141 32.141 30.538 1.603 RESID 42 (R): H 7.942 7.942 8.630 -0.689 RESID 43 (V): N 126.060 126.060 127.485 -1.425 RESID 43 (V): HA 4.357 4.357 4.225 0.132 RESID 43 (V): CA 61.020 61.020 61.896 -0.876 RESID 43 (V): CB 34.375 34.375 32.755 1.620 RESID 43 (V): H 9.158 9.158 8.912 0.246 RESID 44 (E): N 127.592 127.592 129.392 -1.800 RESID 44 (E): HA 4.782 4.782 4.320 0.462 RESID 44 (E): CA 55.944 55.944 56.930 -0.986 RESID 44 (E): CB 31.779 31.779 30.204 1.575 RESID 44 (E): H 9.086 9.086 8.859 0.227 RESID 45 (V): N 126.323 126.323 128.558 -2.235 RESID 45 (V): HA 4.910 4.910 4.699 0.211 RESID 45 (V): CA 61.122 61.122 62.523 -1.401 RESID 45 (V): CB 31.501 31.501 32.143 -0.642 RESID 45 (V): H 8.617 8.617 8.980 -0.363 RESID 46 (M): N 127.658 127.658 124.072 3.586 RESID 46 (M): HA 4.755 4.755 4.891 -0.136 RESID 46 (M): CA 55.999 55.999 54.317 1.682 RESID 46 (M): CB 32.530 32.530 33.273 -0.743 RESID 46 (M): H 8.319 8.319 8.095 0.224 RESID 47 (G): N 119.231 119.231 108.271 10.960 RESID 47 (G): CA 46.863 46.863 45.490 1.373 RESID 47 (G): H 10.065 10.065 8.421 1.644 RESID 48 (G): N 102.924 102.924 105.294 -2.370 RESID 48 (G): CA 43.176 43.176 44.087 -0.911 RESID 48 (G): H 6.639 6.639 7.493 -0.854 RESID 49 (Y): N 120.115 120.115 119.194 0.921 RESID 49 (Y): HA 5.267 5.267 4.989 0.278 RESID 49 (Y): CA 56.991 56.991 57.309 -0.318 RESID 49 (Y): CB 40.490 40.490 38.290 2.200 RESID 49 (Y): H 8.364 8.364 8.503 -0.139 RESID 50 (T): N 117.545 117.545 119.238 -1.693 RESID 50 (T): HA 4.742 4.742 4.367 0.375 RESID 50 (T): CA 59.224 59.224 65.005 -5.781 RESID 50 (T): CB 71.576 71.576 67.563 4.013 RESID 50 (T): H 8.574 8.574 8.360 0.214 RESID 51 (P): HA 4.928 4.928 4.534 0.394 RESID 51 (P): CA 63.206 63.206 62.981 0.225 RESID 51 (P): CB 34.946 34.946 30.988 3.958 RESID 52 (E): N 114.661 114.661 121.563 -6.902 RESID 52 (E): HA 4.468 4.468 4.084 0.384 RESID 52 (E): CA 55.828 55.828 58.960 -3.132 RESID 52 (E): CB 30.239 30.239 29.971 0.268 RESID 52 (E): H 8.351 8.351 8.462 -0.111 RESID 53 (L): N 123.273 123.273 115.970 7.303 RESID 53 (L): HA 5.504 5.504 5.526 -0.022 RESID 53 (L): CA 54.005 54.005 52.613 1.392 RESID 53 (L): CB 44.276 44.276 44.116 0.160 RESID 53 (L): H 7.476 7.476 7.562 -0.086 RESID 54 (I): N 121.159 121.159 120.222 0.937 RESID 54 (I): HA 5.238 5.238 5.310 -0.072 RESID 54 (I): CA 59.006 59.006 59.176 -0.170 RESID 54 (I): CB 41.979 41.979 39.105 2.874 RESID 54 (I): H 8.732 8.732 9.217 -0.485 RESID 55 (V): N 123.295 123.295 126.882 -3.587 RESID 55 (V): HA 5.138 5.138 4.944 0.194 RESID 55 (V): CA 61.216 61.216 62.112 -0.896 RESID 55 (V): CB 33.376 33.376 32.747 0.629 RESID 55 (V): H 8.456 8.456 8.701 -0.245 RESID 56 (L): N 129.681 129.681 126.953 2.728 RESID 56 (L): HA 4.637 4.637 4.985 -0.348 RESID 56 (L): CA 53.044 53.044 53.423 -0.379 RESID 56 (L): CB 45.712 45.712 46.705 -0.993 RESID 56 (L): H 9.646 9.646 9.234 0.412 RESID 57 (K): N 121.874 121.874 119.759 2.115 RESID 57 (K): HA 4.815 4.815 4.551 0.264 RESID 57 (K): CA 55.095 55.095 54.430 0.665 RESID 57 (K): CB 33.701 33.701 33.832 -0.131 RESID 57 (K): H 9.619 9.619 8.793 0.826 RESID 58 (K): N 124.865 124.865 120.815 4.050 RESID 58 (K): HA 3.714 3.714 4.583 -0.869 RESID 58 (K): CA 57.532 57.532 55.403 2.129 RESID 58 (K): CB 33.246 33.246 34.078 -0.832 RESID 58 (K): H 8.793 8.793 8.302 0.491 RESID 59 (S): N 113.482 113.482 117.654 -4.172 RESID 59 (S): HA 4.084 4.084 4.110 -0.026 RESID 59 (S): CA 61.005 61.005 59.841 1.164 RESID 59 (S): CB 60.917 60.917 62.630 -1.713 RESID 59 (S): H 8.946 8.946 9.097 -0.151 RESID 60 (V): N 123.081 123.081 120.917 2.164 RESID 60 (V): HA 4.448 4.448 4.606 -0.158 RESID 60 (V): CA 59.101 59.101 58.517 0.584 RESID 60 (V): CB 33.818 33.818 34.717 -0.898 RESID 60 (V): H 6.974 6.974 7.508 -0.534 RESID 61 (P): HA 4.405 4.405 4.679 -0.274 RESID 61 (P): CA 64.752 64.752 63.043 1.709 RESID 61 (P): CB 32.273 32.273 31.199 1.074 RESID 62 (A): N 124.881 124.881 126.837 -1.956 RESID 62 (A): HA 5.452 5.452 5.327 0.125 RESID 62 (A): CA 49.746 49.746 50.286 -0.540 RESID 62 (A): CB 22.483 22.483 22.799 -0.316 RESID 62 (A): H 9.244 9.244 9.216 0.028 RESID 63 (R): N 122.869 122.869 122.145 0.724 RESID 63 (R): HA 4.498 4.498 5.426 -0.928 RESID 63 (R): CA 55.022 55.022 53.461 1.561 RESID 63 (R): CB 31.637 31.637 32.697 -1.060 RESID 63 (R): H 8.858 8.858 9.025 -0.167 RESID 64 (I): N 125.797 125.797 124.914 0.883 RESID 64 (I): HA 4.367 4.367 4.363 0.004 RESID 64 (I): CA 60.028 60.028 58.697 1.331 RESID 64 (I): CB 37.499 37.499 37.367 0.132 RESID 64 (I): H 9.033 9.033 8.844 0.189 RESID 65 (V): N 127.998 127.998 128.044 -0.046 RESID 65 (V): HA 4.122 4.122 4.186 -0.064 RESID 65 (V): CA 61.697 61.697 62.118 -0.421 RESID 65 (V): CB 32.480 32.480 30.833 1.647 RESID 65 (V): H 8.800 8.800 8.934 -0.134 RESID 66 (F): N 126.431 126.431 128.576 -2.145 RESID 66 (F): HA 5.190 5.190 5.066 0.124 RESID 66 (F): CA 58.012 58.012 56.900 1.112 RESID 66 (F): CB 41.731 41.731 39.390 2.341 RESID 66 (F): H 9.536 9.536 9.386 0.150 RESID 67 (D): N 123.469 123.469 125.312 -1.843 RESID 67 (D): HA 4.986 4.986 5.026 -0.040 RESID 67 (D): CA 52.158 52.158 53.825 -1.667 RESID 67 (D): CB 42.083 42.083 42.376 -0.293 RESID 67 (D): H 8.806 8.806 8.661 0.145 RESID 68 (R): N 124.864 124.864 128.556 -3.692 RESID 68 (R): HA 4.760 4.760 4.460 0.300 RESID 68 (R): CA 58.018 58.018 56.457 1.561 RESID 68 (R): CB 30.605 30.605 30.051 0.554 RESID 68 (R): H 8.598 8.598 8.441 0.157 RESID 69 (K): N 126.910 126.910 127.116 -0.206 RESID 69 (K): HA 4.662 4.662 4.421 0.241 RESID 69 (K): CA 55.222 55.222 56.626 -1.404 RESID 69 (K): CB 34.788 34.788 33.529 1.259 RESID 69 (K): H 8.348 8.348 8.975 -0.627 RESID 70 (D): N 119.420 119.420 119.374 0.046 RESID 70 (D): HA 5.085 5.085 4.973 0.112 RESID 70 (D): CA 49.872 49.872 50.968 -1.096 RESID 70 (D): CB 45.194 45.194 42.844 2.350 RESID 70 (D): H 6.675 6.675 7.890 -1.215 RESID 71 (P): HA 4.589 4.589 4.538 0.051 RESID 71 (P): CA 63.781 63.781 62.569 1.212 RESID 72 (S): N 121.578 121.578 118.576 3.002 RESID 72 (S): HA 4.462 4.462 4.530 -0.068 RESID 72 (S): CA 57.029 57.029 56.614 0.416 RESID 72 (S): CB 63.781 63.781 62.818 0.963 RESID 72 (S): H 8.624 8.624 7.727 0.897 RESID 73 (P): HA 4.348 4.348 4.343 0.005 RESID 73 (P): CA 64.297 64.297 65.121 -0.824 RESID 74 (C): N 114.456 114.456 114.142 0.314 RESID 74 (C): HA 4.320 4.320 4.402 -0.082 RESID 74 (C): CA 60.192 60.192 57.795 2.397 RESID 74 (C): CB 27.035 27.035 26.345 0.690 RESID 74 (C): H 8.010 8.010 8.054 -0.044 RESID 75 (L): N 120.476 120.476 119.507 0.969 RESID 75 (L): HA 4.546 4.546 4.480 0.066 RESID 75 (L): CA 53.987 53.987 54.110 -0.123 RESID 75 (L): CB 41.083 41.083 42.385 -1.302 RESID 75 (L): H 7.629 7.629 7.494 0.135 RESID 76 (D): N 117.861 117.861 121.025 -3.164 RESID 76 (D): HA 4.466 4.466 4.482 -0.016 RESID 76 (D): CB 41.608 41.608 42.378 -0.770 RESID 76 (D): H 7.465 7.465 7.679 -0.214 RESID 77 (Q): HA 5.368 5.368 4.817 0.551 RESID 77 (Q): CA 53.830 53.830 54.558 -0.728 RESID 77 (Q): CB 33.290 33.290 32.955 0.335 RESID 78 (I): N 123.134 123.134 121.995 1.139 RESID 78 (I): HA 4.893 4.893 4.411 0.482 RESID 78 (I): CA 56.862 56.862 60.148 -3.286 RESID 78 (I): CB 42.611 42.611 42.024 0.587 RESID 78 (I): H 9.043 9.043 9.098 -0.055 RESID 79 (V): N 125.068 125.068 128.795 -3.727 RESID 79 (V): HA 4.911 4.911 5.367 -0.456 RESID 79 (V): CB 35.336 35.336 35.749 -0.413 RESID 79 (V): H 8.911 8.911 8.229 0.682 RESID 80 (F): N 123.479 123.479 128.881 -5.402 RESID 80 (F): HA 5.574 5.574 5.253 0.321 RESID 80 (F): CA 53.684 53.684 55.556 -1.872 RESID 80 (F): CB 39.905 39.905 39.322 0.583 RESID 80 (F): H 8.628 8.628 9.602 -0.974 RESID 81 (P): HA 4.427 4.427 4.376 0.051 RESID 81 (P): CA 65.254 65.254 65.048 0.206 RESID 81 (P): CB 32.319 32.319 31.498 0.821 RESID 82 (D): N 114.119 114.119 118.160 -4.041 RESID 82 (D): HA 4.484 4.484 4.610 -0.126 RESID 82 (D): CA 55.569 55.569 55.150 0.419 RESID 82 (D): CB 41.625 41.625 41.798 -0.173 RESID 82 (D): H 8.692 8.692 8.561 0.131 RESID 83 (F): N 113.198 113.198 117.878 -4.680 RESID 83 (F): HA 4.618 4.618 4.535 0.083 RESID 83 (F): CA 57.454 57.454 57.994 -0.540 RESID 83 (F): CB 41.445 41.445 41.999 -0.554 RESID 83 (F): H 7.434 7.434 7.672 -0.238 RESID 84 (G): N 108.212 108.212 109.096 -0.884 RESID 84 (G): CA 46.552 46.552 45.472 1.080 RESID 84 (G): H 7.677 7.677 8.510 -0.833 RESID 85 (V): N 117.875 117.875 122.614 -4.739 RESID 85 (V): HA 4.270 4.270 4.110 0.160 RESID 85 (V): CA 61.664 61.664 61.820 -0.156 RESID 85 (V): CB 34.286 34.286 32.612 1.674 RESID 85 (V): H 7.075 7.075 7.425 -0.350 RESID 86 (H): N 129.355 129.355 124.200 5.155 RESID 86 (H): HA 5.204 5.204 5.581 -0.377 RESID 86 (H): CA 55.513 55.513 53.353 2.160 RESID 86 (H): CB 31.131 31.131 30.523 0.608 RESID 86 (H): H 8.921 8.921 8.341 0.580 RESID 87 (A): N 126.717 126.717 128.021 -1.304 RESID 87 (A): HA 4.749 4.749 4.777 -0.028 RESID 87 (A): CA 50.886 50.886 50.194 0.692 RESID 87 (A): CB 22.088 22.088 22.772 -0.684 RESID 87 (A): H 8.799 8.799 9.165 -0.366 RESID 88 (N): N 119.348 119.348 118.366 0.982 RESID 88 (N): HA 5.125 5.125 4.956 0.169 RESID 88 (N): CA 51.796 51.796 51.683 0.113 RESID 88 (N): CB 39.015 39.015 40.292 -1.277 RESID 88 (N): H 8.230 8.230 8.241 -0.011 RESID 89 (L): N 122.766 122.766 120.363 2.403 RESID 89 (L): HA 4.440 4.440 4.764 -0.324 RESID 89 (L): CA 50.791 50.791 51.819 -1.028 RESID 89 (L): CB 42.662 42.662 42.964 -0.302 RESID 89 (L): H 8.356 8.356 8.689 -0.333 RESID 90 (P): HA 4.434 4.434 4.573 -0.139 RESID 90 (P): CA 61.669 61.669 62.120 -0.451 RESID 91 (M): N 121.751 121.751 125.622 -3.871 RESID 91 (M): HA 4.144 4.144 4.144 0.000 RESID 91 (M): CA 55.460 55.460 55.386 0.074 RESID 91 (M): CB 30.951 30.951 32.222 -1.272 RESID 91 (M): H 8.709 8.709 8.602 0.107 RESID 92 (G): N 112.856 112.856 113.808 -0.952 RESID 92 (G): CA 46.265 46.265 44.971 1.294 RESID 92 (G): H 8.325 8.325 8.584 -0.259 RESID 93 (E): N 116.930 116.930 118.810 -1.880 RESID 93 (E): HA 4.747 4.747 4.715 0.032 RESID 93 (E): CA 54.151 54.151 54.509 -0.358 RESID 93 (E): CB 33.784 33.784 33.262 0.522 RESID 93 (E): H 7.331 7.331 7.866 -0.535 RESID 94 (E): N 119.837 119.837 118.957 0.880 RESID 94 (E): HA 5.103 5.103 5.271 -0.168 RESID 94 (E): CA 55.340 55.340 54.925 0.415 RESID 94 (E): CB 31.196 31.196 31.684 -0.488 RESID 94 (E): H 8.418 8.418 8.616 -0.198 RESID 95 (Y): N 124.949 124.949 125.588 -0.639 RESID 95 (Y): HA 4.637 4.637 4.705 -0.068 RESID 95 (Y): CA 58.125 58.125 57.499 0.625 RESID 95 (Y): CB 43.144 43.144 40.469 2.675 RESID 95 (Y): H 9.059 9.059 9.096 -0.037 RESID 96 (V): N 128.075 128.075 127.024 1.051 RESID 96 (V): HA 4.440 4.440 4.887 -0.447 RESID 96 (V): CA 61.772 61.772 59.804 1.968 RESID 96 (V): CB 32.805 32.805 33.775 -0.970 RESID 96 (V): H 7.795 7.795 8.322 -0.527 RESID 97 (V): N 129.541 129.541 129.861 -0.320 RESID 97 (V): HA 3.917 3.917 4.253 -0.336 RESID 97 (V): CA 61.821 61.821 60.823 0.998 RESID 97 (V): CB 33.313 33.313 32.640 0.673 RESID 97 (V): H 9.110 9.110 8.935 0.175 RESID 98 (E): N 127.575 127.575 129.072 -1.497 RESID 98 (E): HA 5.237 5.237 4.736 0.501 RESID 98 (E): CA 54.576 54.576 56.340 -1.764 RESID 98 (E): CB 30.995 30.995 30.232 0.763 RESID 98 (E): H 8.166 8.166 8.717 -0.551 RESID 99 (I): N 118.374 118.374 120.856 -2.482 RESID 99 (I): HA 4.386 4.386 4.579 -0.193 RESID 99 (I): CA 59.143 59.143 58.924 0.219 RESID 99 (I): CB 43.580 43.580 42.100 1.480 RESID 99 (I): H 7.881 7.881 8.891 -1.010 RESID 100 (T): N 119.619 119.619 116.932 2.687 RESID 100 (T): HA 4.717 4.717 4.964 -0.247 RESID 100 (T): CA 58.983 58.983 59.260 -0.277 RESID 100 (T): CB 69.121 69.121 69.612 -0.491 RESID 100 (T): H 8.885 8.885 8.454 0.431 RESID 101 (P): HA 4.620 4.620 4.877 -0.257 RESID 101 (P): CA 62.096 62.096 63.063 -0.967 RESID 101 (P): CB 32.296 32.296 32.432 -0.136 RESID 102 (E): N 124.589 124.589 124.538 0.051 RESID 102 (E): HA 4.379 4.379 4.348 0.031 RESID 102 (E): CA 56.649 56.649 57.318 -0.669 RESID 102 (E): CB 30.740 30.740 30.551 0.189 RESID 102 (E): H 8.574 8.574 8.379 0.195 RESID 103 (Q): N 118.304 118.304 117.226 1.078 RESID 103 (Q): HA 4.662 4.662 4.562 0.100 RESID 103 (Q): CA 53.956 53.956 54.744 -0.788 RESID 103 (Q): CB 31.762 31.762 32.093 -0.331 RESID 103 (Q): H 8.518 8.518 7.753 0.765 RESID 104 (A): N 124.603 124.603 126.313 -1.710 RESID 104 (A): HA 4.195 4.195 4.387 -0.192 RESID 104 (A): CA 51.886 51.886 52.059 -0.172 RESID 104 (A): CB 19.377 19.377 19.151 0.226 RESID 104 (A): H 8.575 8.575 8.453 0.122 RESID 105 (G): N 108.486 108.486 111.332 -2.846 RESID 105 (G): CA 44.726 44.726 45.104 -0.378 RESID 105 (G): H 8.710 8.710 7.613 1.097 RESID 106 (E): N 118.462 118.462 120.621 -2.159 RESID 106 (E): HA 5.098 5.098 4.872 0.226 RESID 106 (E): CA 54.382 54.382 55.865 -1.483 RESID 106 (E): CB 31.878 31.878 30.780 1.098 RESID 106 (E): H 7.620 7.620 8.293 -0.673 RESID 107 (F): N 123.388 123.388 124.939 -1.551 RESID 107 (F): HA 4.999 4.999 5.220 -0.221 RESID 107 (F): CA 56.623 56.623 55.790 0.833 RESID 107 (F): CB 43.035 43.035 42.127 0.908 RESID 107 (F): H 9.381 9.381 9.261 0.120 RESID 108 (S): N 117.621 117.621 114.249 3.372 RESID 108 (S): HA 5.137 5.137 5.051 0.086 RESID 108 (S): CA 58.465 58.465 57.513 0.952 RESID 108 (S): CB 65.864 65.864 66.338 -0.474 RESID 108 (S): H 8.846 8.846 9.140 -0.294 RESID 109 (F): N 116.119 116.119 114.350 1.769 RESID 109 (F): HA 5.154 5.154 4.787 0.367 RESID 109 (F): CA 55.800 55.800 56.419 -0.619 RESID 109 (F): CB 39.858 39.858 41.062 -1.204 RESID 109 (F): H 7.646 7.646 8.163 -0.517 RESID 110 (A): N 121.615 121.615 121.598 0.017 RESID 110 (A): HA 5.258 5.258 4.842 0.416 RESID 110 (A): CA 50.940 50.940 51.495 -0.555 RESID 110 (A): CB 24.724 24.724 22.619 2.105 RESID 110 (A): H 8.826 8.826 8.181 0.645 RESID 111 (C): N 114.162 114.162 119.488 -5.326 RESID 111 (C): HA 5.372 5.372 5.034 0.338 RESID 111 (C): CA 55.651 55.651 58.235 -2.584 RESID 111 (C): CB 33.551 33.551 28.477 5.074 RESID 111 (C): H 7.820 7.820 8.702 -0.882 RESID 112 (G): N 108.348 108.348 115.552 -7.204 RESID 112 (G): H 8.277 8.277 8.510 -0.233 RESID 117 (H): N 117.324 117.324 120.035 -2.711 RESID 117 (H): HA 4.540 4.540 4.768 -0.228 RESID 117 (H): CA 56.897 56.897 56.131 0.766 RESID 117 (H): CB 29.675 29.675 31.772 -2.097 RESID 117 (H): H 8.670 8.670 8.393 0.277 RESID 118 (G): N 109.716 109.716 110.840 -1.124 RESID 118 (G): CA 43.143 43.143 44.227 -1.084 RESID 118 (G): H 8.350 8.350 8.067 0.283 RESID 119 (K): N 120.631 120.631 125.431 -4.800 RESID 119 (K): HA 4.949 4.949 5.012 -0.063 RESID 119 (K): CA 55.192 55.192 54.244 0.948 RESID 119 (K): CB 36.931 36.931 37.164 -0.234 RESID 119 (K): H 8.561 8.561 9.004 -0.443 RESID 120 (M): N 123.525 123.525 123.207 0.318 RESID 120 (M): HA 5.565 5.565 5.342 0.223 RESID 120 (M): CA 53.142 53.142 54.637 -1.495 RESID 120 (M): CB 37.448 37.448 37.584 -0.136 RESID 120 (M): H 9.329 9.329 9.215 0.114 RESID 121 (I): N 127.707 127.707 126.297 1.410 RESID 121 (I): HA 4.890 4.890 4.762 0.128 RESID 121 (I): CA 60.048 60.048 60.190 -0.142 RESID 121 (I): CB 39.806 39.806 40.100 -0.294 RESID 121 (I): H 9.471 9.471 9.285 0.186 RESID 122 (V): N 127.738 127.738 127.732 0.006 RESID 122 (V): HA 4.994 4.994 4.813 0.181 RESID 122 (V): CA 60.618 60.618 61.179 -0.561 RESID 122 (V): CB 33.297 33.297 32.678 0.619 RESID 122 (V): H 9.350 9.350 8.517 0.833 N HA C CA CB H RESID 29 (G): -0.499 ----- ----- 0.401 ----- 0.046 RESID 30 (Q): 1.788 0.009 ----- 0.277 -1.356 -0.670 RESID 31 (K): -0.189 0.467 ----- -0.082 0.078 -0.039 RESID 32 (A): -5.604 -0.154 ----- 0.446 -1.105 -0.026 RESID 33 (Q): 1.516 0.071 ----- -0.023 0.284 0.403 RESID 34 (Q): -0.294 -0.136 ----- -0.106 -1.573 0.506 RESID 35 (K): 2.866 0.172 ----- -0.092 -1.262 -0.140 RESID 36 (N): -0.814 0.040 ----- -0.403 -0.302 -0.235 RESID 37 (G): 3.843 ----- ----- -0.310 ----- 0.103 RESID 38 (Y): 0.609 -0.167 ----- 0.133 -0.949 -0.050 RESID 39 (Q): 0.779 0.355 ----- -1.390 -1.833 0.373 RESID 40 (E): 2.117 0.255 ----- -0.403 1.587 0.214 RESID 41 (I): 2.054 0.176 ----- -1.213 0.585 0.165 RESID 42 (R): -1.805 0.553 ----- -1.313 1.603 -0.689 RESID 43 (V): -1.425 0.132 ----- -0.876 1.620 0.246 RESID 44 (E): -1.800 0.462 ----- -0.986 1.575 0.227 RESID 45 (V): -2.235 0.211 ----- -1.401 -0.642 -0.363 RESID 46 (M): 3.586 -0.136 ----- 1.682 -0.743 0.224 RESID 47 (G): 10.960 ----- ----- 1.373 ----- 1.644 RESID 48 (G): -2.370 ----- ----- -0.911 ----- -0.854 RESID 49 (Y): 0.921 0.278 ----- -0.318 2.200 -0.139 RESID 50 (T): -1.693 0.375 ----- -5.781 4.013 0.214 RESID 51 (P): ----- 0.394 ----- 0.225 3.958 ----- RESID 52 (E): -6.902 0.384 ----- -3.132 0.268 -0.111 RESID 53 (L): 7.303 -0.022 ----- 1.392 0.160 -0.086 RESID 54 (I): 0.937 -0.072 ----- -0.170 2.874 -0.485 RESID 55 (V): -3.587 0.194 ----- -0.896 0.629 -0.245 RESID 56 (L): 2.728 -0.348 ----- -0.379 -0.993 0.412 RESID 57 (K): 2.115 0.264 ----- 0.665 -0.131 0.826 RESID 58 (K): 4.050 -0.869 ----- 2.129 -0.832 0.491 RESID 59 (S): -4.172 -0.026 ----- 1.164 -1.713 -0.151 RESID 60 (V): 2.164 -0.158 ----- 0.584 -0.898 -0.534 RESID 61 (P): ----- -0.274 ----- 1.709 1.074 ----- RESID 62 (A): -1.956 0.125 ----- -0.540 -0.316 0.028 RESID 63 (R): 0.724 -0.928 ----- 1.561 -1.060 -0.167 RESID 64 (I): 0.883 0.004 ----- 1.331 0.132 0.189 RESID 65 (V): -0.046 -0.064 ----- -0.421 1.647 -0.134 RESID 66 (F): -2.145 0.124 ----- 1.112 2.341 0.150 RESID 67 (D): -1.843 -0.040 ----- -1.667 -0.293 0.145 RESID 68 (R): -3.692 0.300 ----- 1.561 0.554 0.157 RESID 69 (K): -0.206 0.241 ----- -1.404 1.259 -0.627 RESID 70 (D): 0.046 0.112 ----- -1.096 2.350 -1.215 RESID 71 (P): ----- 0.051 ----- 1.212 ----- ----- RESID 72 (S): 3.002 -0.068 ----- 0.416 0.963 0.897 RESID 73 (P): ----- 0.005 ----- -0.824 ----- ----- RESID 74 (C): 0.314 -0.082 ----- 2.397 0.690 -0.044 RESID 75 (L): 0.969 0.066 ----- -0.123 -1.302 0.135 RESID 76 (D): -3.164 -0.016 ----- ----- -0.770 -0.214 RESID 77 (Q): ----- 0.551 ----- -0.728 0.335 ----- RESID 78 (I): 1.139 0.482 ----- -3.286 0.587 -0.055 RESID 79 (V): -3.727 -0.456 ----- ----- -0.413 0.682 RESID 80 (F): -5.402 0.321 ----- -1.872 0.583 -0.974 RESID 81 (P): ----- 0.051 ----- 0.206 0.821 ----- RESID 82 (D): -4.041 -0.126 ----- 0.419 -0.173 0.131 RESID 83 (F): -4.680 0.083 ----- -0.540 -0.554 -0.238 RESID 84 (G): -0.884 ----- ----- 1.080 ----- -0.833 RESID 85 (V): -4.739 0.160 ----- -0.156 1.674 -0.350 RESID 86 (H): 5.155 -0.377 ----- 2.160 0.608 0.580 RESID 87 (A): -1.304 -0.028 ----- 0.692 -0.684 -0.366 RESID 88 (N): 0.982 0.169 ----- 0.113 -1.277 -0.011 RESID 89 (L): 2.403 -0.324 ----- -1.028 -0.302 -0.333 RESID 90 (P): ----- -0.139 ----- -0.451 ----- ----- RESID 91 (M): -3.871 0.000 ----- 0.074 -1.272 0.107 RESID 92 (G): -0.952 ----- ----- 1.294 ----- -0.259 RESID 93 (E): -1.880 0.032 ----- -0.358 0.522 -0.535 RESID 94 (E): 0.880 -0.168 ----- 0.415 -0.488 -0.198 RESID 95 (Y): -0.639 -0.068 ----- 0.625 2.675 -0.037 RESID 96 (V): 1.051 -0.447 ----- 1.968 -0.970 -0.527 RESID 97 (V): -0.320 -0.336 ----- 0.998 0.673 0.175 RESID 98 (E): -1.497 0.501 ----- -1.764 0.763 -0.551 RESID 99 (I): -2.482 -0.193 ----- 0.219 1.480 -1.010 RESID 100 (T): 2.687 -0.247 ----- -0.277 -0.491 0.431 RESID 101 (P): ----- -0.257 ----- -0.967 -0.136 ----- RESID 102 (E): 0.051 0.031 ----- -0.669 0.189 0.195 RESID 103 (Q): 1.078 0.100 ----- -0.788 -0.331 0.765 RESID 104 (A): -1.710 -0.192 ----- -0.172 0.226 0.122 RESID 105 (G): -2.846 ----- ----- -0.378 ----- 1.097 RESID 106 (E): -2.159 0.226 ----- -1.483 1.098 -0.673 RESID 107 (F): -1.551 -0.221 ----- 0.833 0.908 0.120 RESID 108 (S): 3.372 0.086 ----- 0.952 -0.474 -0.294 RESID 109 (F): 1.769 0.367 ----- -0.619 -1.204 -0.517 RESID 110 (A): 0.017 0.416 ----- -0.555 2.105 0.645 RESID 111 (C): -5.326 0.338 ----- -2.584 5.074 -0.882 RESID 112 (G): -7.204 ----- ----- ----- ----- -0.233 RESID 117 (H): -2.711 -0.228 ----- 0.766 -2.097 0.277 RESID 118 (G): -1.124 ----- ----- -1.084 ----- 0.283 RESID 119 (K): -4.800 -0.063 ----- 0.948 -0.234 -0.443 RESID 120 (M): 0.318 0.223 ----- -1.495 -0.136 0.114 RESID 121 (I): 1.410 0.128 ----- -0.142 -0.294 0.186 RESID 122 (V): 0.006 0.181 ----- -0.561 0.619 0.833 DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 83 Average Difference: 0.435 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 97 Average Difference: -0.038 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 87 Average Difference: 0.146 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 78 Average Difference: -0.305 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 83 Average Difference: 0.016 +/- 0.502 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 123.196 -3.230 RESID 28 (M): H 8.438 8.438 8.386 0.052 RESID 29 (G): N 109.326 109.326 109.590 -0.264 RESID 29 (G): CA 44.803 44.803 44.432 0.371 RESID 29 (G): H 8.343 8.343 7.875 0.468 RESID 30 (Q): N 121.171 121.171 120.469 0.702 RESID 30 (Q): HA 4.548 4.548 4.569 -0.021 RESID 30 (Q): CA 54.981 54.981 55.108 -0.127 RESID 30 (Q): CB 30.824 30.824 32.939 -2.115 RESID 30 (Q): H 8.174 8.174 8.700 -0.526 RESID 31 (K): N 125.160 125.160 126.331 -1.171 RESID 31 (K): HA 4.829 4.829 4.330 0.499 RESID 31 (K): CA 55.952 55.952 55.931 0.021 RESID 31 (K): CB 33.322 33.322 33.356 -0.034 RESID 31 (K): H 8.713 8.713 8.745 -0.032 RESID 32 (A): N 123.842 123.842 129.866 -6.024 RESID 32 (A): HA 4.125 4.125 4.250 -0.124 RESID 32 (A): CA 52.301 52.301 52.042 0.259 RESID 32 (A): CB 18.956 18.956 20.083 -1.127 RESID 32 (A): H 8.152 8.152 8.057 0.095 RESID 33 (Q): N 121.807 121.807 120.611 1.196 RESID 33 (Q): HA 4.380 4.380 4.338 0.042 RESID 33 (Q): CA 55.299 55.299 55.248 0.051 RESID 33 (Q): CB 29.835 29.835 29.651 0.184 RESID 33 (Q): H 8.808 8.808 8.489 0.319 RESID 34 (Q): N 124.320 124.320 123.950 0.370 RESID 34 (Q): HA 4.212 4.212 4.364 -0.152 RESID 34 (Q): CA 55.368 55.368 55.730 -0.362 RESID 34 (Q): CB 27.615 27.615 29.119 -1.504 RESID 34 (Q): H 9.025 9.025 8.493 0.532 RESID 35 (K): N 126.662 126.662 123.716 2.946 RESID 35 (K): HA 4.441 4.441 4.267 0.174 RESID 35 (K): CA 54.126 54.126 54.228 -0.102 RESID 35 (K): CB 31.475 31.475 32.577 -1.102 RESID 35 (K): H 8.479 8.479 8.551 -0.072 RESID 36 (N): N 118.026 118.026 118.592 -0.566 RESID 36 (N): HA 4.611 4.611 4.531 0.080 RESID 36 (N): CA 53.478 53.478 53.649 -0.171 RESID 36 (N): CB 36.839 36.839 37.315 -0.475 RESID 36 (N): H 8.062 8.062 8.188 -0.126 RESID 37 (G): N 111.719 111.719 108.659 3.060 RESID 37 (G): CA 45.230 45.230 45.544 -0.314 RESID 37 (G): H 8.285 8.285 8.204 0.081 RESID 38 (Y): N 114.733 114.733 114.377 0.356 RESID 38 (Y): HA 5.107 5.107 5.298 -0.191 RESID 38 (Y): CA 55.398 55.398 55.229 0.169 RESID 38 (Y): CB 39.246 39.246 40.319 -1.073 RESID 38 (Y): H 7.158 7.158 7.200 -0.042 RESID 39 (Q): N 117.964 117.964 117.778 0.186 RESID 39 (Q): HA 5.472 5.472 5.109 0.363 RESID 39 (Q): CA 52.396 52.396 53.881 -1.485 RESID 39 (Q): CB 30.812 30.812 32.361 -1.549 RESID 39 (Q): H 9.401 9.401 8.994 0.407 RESID 40 (E): N 123.527 123.527 121.121 2.406 RESID 40 (E): HA 5.809 5.809 5.594 0.215 RESID 40 (E): CA 54.574 54.574 54.881 -0.307 RESID 40 (E): CB 35.999 35.999 34.415 1.584 RESID 40 (E): H 9.027 9.027 8.901 0.126 RESID 41 (I): N 124.884 124.884 122.781 2.103 RESID 41 (I): HA 4.686 4.686 4.540 0.146 RESID 41 (I): CA 59.126 59.126 60.361 -1.235 RESID 41 (I): CB 42.658 42.658 42.102 0.556 RESID 41 (I): H 8.503 8.503 8.244 0.259 RESID 42 (R): N 127.316 127.316 129.186 -1.870 RESID 42 (R): HA 5.136 5.136 4.557 0.579 RESID 42 (R): CA 54.461 54.461 55.866 -1.405 RESID 42 (R): CB 32.141 32.141 30.327 1.814 RESID 42 (R): H 7.942 7.942 8.684 -0.742 RESID 43 (V): N 126.060 126.060 126.972 -0.912 RESID 43 (V): HA 4.357 4.357 4.284 0.073 RESID 43 (V): CA 61.020 61.020 61.713 -0.693 RESID 43 (V): CB 34.375 34.375 32.590 1.785 RESID 43 (V): H 9.158 9.158 8.954 0.204 RESID 44 (E): N 127.592 127.592 129.620 -2.028 RESID 44 (E): HA 4.782 4.782 4.320 0.462 RESID 44 (E): CA 55.944 55.944 56.721 -0.777 RESID 44 (E): CB 31.779 31.779 30.183 1.596 RESID 44 (E): H 9.086 9.086 8.934 0.152 RESID 45 (V): N 126.323 126.323 128.367 -2.044 RESID 45 (V): HA 4.910 4.910 4.769 0.141 RESID 45 (V): CA 61.122 61.122 62.101 -0.979 RESID 45 (V): CB 31.501 31.501 32.296 -0.795 RESID 45 (V): H 8.617 8.617 8.963 -0.346 RESID 46 (M): N 127.658 127.658 124.425 3.233 RESID 46 (M): HA 4.755 4.755 4.817 -0.062 RESID 46 (M): CA 55.999 55.999 54.376 1.623 RESID 46 (M): CB 32.530 32.530 33.252 -0.723 RESID 46 (M): H 8.319 8.319 7.792 0.527 RESID 47 (G): N 119.231 119.231 107.541 11.690 RESID 47 (G): CA 46.863 46.863 45.271 1.592 RESID 47 (G): H 10.065 10.065 8.673 1.392 RESID 48 (G): N 102.924 102.924 106.071 -3.147 RESID 48 (G): CA 43.176 43.176 44.461 -1.285 RESID 48 (G): H 6.639 6.639 7.667 -1.028 RESID 49 (Y): N 120.115 120.115 118.087 2.028 RESID 49 (Y): HA 5.267 5.267 5.071 0.196 RESID 49 (Y): CA 56.991 56.991 57.646 -0.655 RESID 49 (Y): CB 40.490 40.490 39.837 0.654 RESID 49 (Y): H 8.364 8.364 8.300 0.064 RESID 50 (T): N 117.545 117.545 118.882 -1.337 RESID 50 (T): HA 4.742 4.742 4.367 0.375 RESID 50 (T): CA 59.224 59.224 64.899 -5.675 RESID 50 (T): CB 71.576 71.576 67.857 3.719 RESID 50 (T): H 8.574 8.574 8.405 0.169 RESID 51 (P): HA 4.928 4.928 4.606 0.322 RESID 51 (P): CA 63.206 63.206 63.066 0.140 RESID 51 (P): CB 34.946 34.946 31.204 3.742 RESID 52 (E): N 114.661 114.661 121.896 -7.235 RESID 52 (E): HA 4.468 4.468 3.951 0.517 RESID 52 (E): CA 55.828 55.828 59.051 -3.223 RESID 52 (E): CB 30.239 30.239 29.766 0.473 RESID 52 (E): H 8.351 8.351 8.439 -0.088 RESID 53 (L): N 123.273 123.273 116.328 6.945 RESID 53 (L): HA 5.504 5.504 5.417 0.087 RESID 53 (L): CA 54.005 54.005 52.260 1.745 RESID 53 (L): CB 44.276 44.276 44.126 0.150 RESID 53 (L): H 7.476 7.476 7.295 0.181 RESID 54 (I): N 121.159 121.159 120.033 1.126 RESID 54 (I): HA 5.238 5.238 5.389 -0.151 RESID 54 (I): CA 59.006 59.006 59.009 -0.003 RESID 54 (I): CB 41.979 41.979 39.238 2.741 RESID 54 (I): H 8.732 8.732 9.253 -0.521 RESID 55 (V): N 123.295 123.295 126.809 -3.514 RESID 55 (V): HA 5.138 5.138 4.750 0.388 RESID 55 (V): CA 61.216 61.216 62.371 -1.155 RESID 55 (V): CB 33.376 33.376 32.520 0.856 RESID 55 (V): H 8.456 8.456 8.599 -0.143 RESID 56 (L): N 129.681 129.681 127.954 1.727 RESID 56 (L): HA 4.637 4.637 4.841 -0.204 RESID 56 (L): CA 53.044 53.044 53.156 -0.112 RESID 56 (L): CB 45.712 45.712 46.355 -0.643 RESID 56 (L): H 9.646 9.646 9.128 0.518 RESID 57 (K): N 121.874 121.874 119.222 2.652 RESID 57 (K): HA 4.815 4.815 4.701 0.114 RESID 57 (K): CA 55.095 55.095 55.469 -0.374 RESID 57 (K): CB 33.701 33.701 34.340 -0.639 RESID 57 (K): H 9.619 9.619 8.397 1.222 RESID 58 (K): N 124.865 124.865 121.626 3.239 RESID 58 (K): HA 3.714 3.714 4.583 -0.869 RESID 58 (K): CA 57.532 57.532 55.789 1.742 RESID 58 (K): CB 33.246 33.246 33.758 -0.512 RESID 58 (K): H 8.793 8.793 7.938 0.855 RESID 59 (S): N 113.482 113.482 117.907 -4.425 RESID 59 (S): HA 4.084 4.084 4.121 -0.037 RESID 59 (S): CA 61.005 61.005 59.809 1.196 RESID 59 (S): CB 60.917 60.917 62.727 -1.810 RESID 59 (S): H 8.946 8.946 9.091 -0.145 RESID 60 (V): N 123.081 123.081 121.798 1.283 RESID 60 (V): HA 4.448 4.448 4.595 -0.147 RESID 60 (V): CA 59.101 59.101 58.249 0.852 RESID 60 (V): CB 33.818 33.818 34.963 -1.145 RESID 60 (V): H 6.974 6.974 7.521 -0.547 RESID 61 (P): HA 4.405 4.405 4.623 -0.218 RESID 61 (P): CA 64.752 64.752 62.891 1.861 RESID 61 (P): CB 32.273 32.273 31.392 0.881 RESID 62 (A): N 124.881 124.881 126.623 -1.742 RESID 62 (A): HA 5.452 5.452 5.294 0.158 RESID 62 (A): CA 49.746 49.746 50.291 -0.545 RESID 62 (A): CB 22.483 22.483 22.802 -0.319 RESID 62 (A): H 9.244 9.244 9.196 0.048 RESID 63 (R): N 122.869 122.869 122.307 0.562 RESID 63 (R): HA 4.498 4.498 5.482 -0.984 RESID 63 (R): CA 55.022 55.022 53.573 1.449 RESID 63 (R): CB 31.637 31.637 32.879 -1.242 RESID 63 (R): H 8.858 8.858 9.043 -0.185 RESID 64 (I): N 125.797 125.797 125.446 0.351 RESID 64 (I): HA 4.367 4.367 4.200 0.167 RESID 64 (I): CA 60.028 60.028 58.708 1.320 RESID 64 (I): CB 37.499 37.499 37.170 0.329 RESID 64 (I): H 9.033 9.033 8.910 0.123 RESID 65 (V): N 127.998 127.998 128.377 -0.379 RESID 65 (V): HA 4.122 4.122 4.268 -0.146 RESID 65 (V): CA 61.697 61.697 60.970 0.727 RESID 65 (V): CB 32.480 32.480 30.379 2.101 RESID 65 (V): H 8.800 8.800 8.868 -0.068 RESID 66 (F): N 126.431 126.431 128.095 -1.664 RESID 66 (F): HA 5.190 5.190 5.116 0.074 RESID 66 (F): CA 58.012 58.012 57.337 0.675 RESID 66 (F): CB 41.731 41.731 40.337 1.394 RESID 66 (F): H 9.536 9.536 9.506 0.030 RESID 67 (D): N 123.469 123.469 125.418 -1.949 RESID 67 (D): HA 4.986 4.986 4.980 0.006 RESID 67 (D): CA 52.158 52.158 53.285 -1.127 RESID 67 (D): CB 42.083 42.083 42.273 -0.190 RESID 67 (D): H 8.806 8.806 9.037 -0.231 RESID 68 (R): N 124.864 124.864 128.904 -4.040 RESID 68 (R): HA 4.760 4.760 4.329 0.431 RESID 68 (R): CA 58.018 58.018 56.861 1.157 RESID 68 (R): CB 30.605 30.605 29.750 0.855 RESID 68 (R): H 8.598 8.598 8.140 0.458 RESID 69 (K): N 126.910 126.910 125.360 1.550 RESID 69 (K): HA 4.662 4.662 4.358 0.304 RESID 69 (K): CA 55.222 55.222 57.487 -2.265 RESID 69 (K): CB 34.788 34.788 33.194 1.594 RESID 69 (K): H 8.348 8.348 8.479 -0.132 RESID 70 (D): N 119.420 119.420 119.599 -0.179 RESID 70 (D): HA 5.085 5.085 4.920 0.165 RESID 70 (D): CA 49.872 49.872 51.114 -1.242 RESID 70 (D): CB 45.194 45.194 42.453 2.741 RESID 70 (D): H 6.675 6.675 7.861 -1.186 RESID 71 (P): HA 4.589 4.589 4.529 0.060 RESID 71 (P): CA 63.781 63.781 62.395 1.385 RESID 72 (S): N 121.578 121.578 118.060 3.518 RESID 72 (S): HA 4.462 4.462 4.535 -0.073 RESID 72 (S): CA 57.029 57.029 56.980 0.049 RESID 72 (S): CB 63.781 63.781 63.962 -0.181 RESID 72 (S): H 8.624 8.624 7.597 1.027 RESID 73 (P): HA 4.348 4.348 4.304 0.044 RESID 73 (P): CA 64.297 64.297 64.831 -0.534 RESID 74 (C): N 114.456 114.456 113.902 0.554 RESID 74 (C): HA 4.320 4.320 4.401 -0.081 RESID 74 (C): CA 60.192 60.192 58.711 1.481 RESID 74 (C): CB 27.035 27.035 25.627 1.408 RESID 74 (C): H 8.010 8.010 8.270 -0.260 RESID 75 (L): N 120.476 120.476 118.893 1.583 RESID 75 (L): HA 4.546 4.546 4.395 0.151 RESID 75 (L): CA 53.987 53.987 54.175 -0.188 RESID 75 (L): CB 41.083 41.083 41.810 -0.728 RESID 75 (L): H 7.629 7.629 7.485 0.144 RESID 76 (D): N 117.861 117.861 118.782 -0.921 RESID 76 (D): HA 4.466 4.466 4.387 0.079 RESID 76 (D): CB 41.608 41.608 42.241 -0.633 RESID 76 (D): H 7.465 7.465 7.439 0.026 RESID 77 (Q): HA 5.368 5.368 4.877 0.491 RESID 77 (Q): CA 53.830 53.830 54.420 -0.591 RESID 77 (Q): CB 33.290 33.290 33.112 0.178 RESID 78 (I): N 123.134 123.134 120.310 2.824 RESID 78 (I): HA 4.893 4.893 4.453 0.440 RESID 78 (I): CA 56.862 56.862 60.183 -3.321 RESID 78 (I): CB 42.611 42.611 41.455 1.156 RESID 78 (I): H 9.043 9.043 8.953 0.090 RESID 79 (V): N 125.068 125.068 128.615 -3.547 RESID 79 (V): HA 4.911 4.911 5.428 -0.517 RESID 79 (V): CB 35.336 35.336 35.210 0.126 RESID 79 (V): H 8.911 8.911 8.174 0.737 RESID 80 (F): N 123.479 123.479 127.720 -4.241 RESID 80 (F): HA 5.574 5.574 5.229 0.345 RESID 80 (F): CA 53.684 53.684 55.694 -2.010 RESID 80 (F): CB 39.905 39.905 39.275 0.630 RESID 80 (F): H 8.628 8.628 9.509 -0.881 RESID 81 (P): HA 4.427 4.427 4.380 0.047 RESID 81 (P): CA 65.254 65.254 65.099 0.155 RESID 81 (P): CB 32.319 32.319 31.528 0.791 RESID 82 (D): N 114.119 114.119 116.731 -2.612 RESID 82 (D): HA 4.484 4.484 4.620 -0.136 RESID 82 (D): CA 55.569 55.569 55.300 0.269 RESID 82 (D): CB 41.625 41.625 41.513 0.112 RESID 82 (D): H 8.692 8.692 8.572 0.120 RESID 83 (F): N 113.198 113.198 118.334 -5.136 RESID 83 (F): HA 4.618 4.618 4.590 0.028 RESID 83 (F): CA 57.454 57.454 58.360 -0.906 RESID 83 (F): CB 41.445 41.445 40.689 0.756 RESID 83 (F): H 7.434 7.434 7.721 -0.287 RESID 84 (G): N 108.212 108.212 109.199 -0.987 RESID 84 (G): CA 46.552 46.552 45.605 0.947 RESID 84 (G): H 7.677 7.677 8.530 -0.853 RESID 85 (V): N 117.875 117.875 122.162 -4.287 RESID 85 (V): HA 4.270 4.270 4.141 0.129 RESID 85 (V): CA 61.664 61.664 61.533 0.131 RESID 85 (V): CB 34.286 34.286 33.378 0.908 RESID 85 (V): H 7.075 7.075 7.412 -0.337 RESID 86 (H): N 129.355 129.355 124.889 4.466 RESID 86 (H): HA 5.204 5.204 5.626 -0.422 RESID 86 (H): CA 55.513 55.513 53.257 2.256 RESID 86 (H): CB 31.131 31.131 30.267 0.864 RESID 86 (H): H 8.921 8.921 8.269 0.652 RESID 87 (A): N 126.717 126.717 125.325 1.392 RESID 87 (A): HA 4.749 4.749 4.611 0.138 RESID 87 (A): CA 50.886 50.886 50.640 0.246 RESID 87 (A): CB 22.088 22.088 22.314 -0.226 RESID 87 (A): H 8.799 8.799 9.354 -0.555 RESID 88 (N): N 119.348 119.348 117.821 1.527 RESID 88 (N): HA 5.125 5.125 5.014 0.111 RESID 88 (N): CA 51.796 51.796 51.913 -0.116 RESID 88 (N): CB 39.015 39.015 40.512 -1.497 RESID 88 (N): H 8.230 8.230 8.116 0.114 RESID 89 (L): N 122.766 122.766 125.254 -2.488 RESID 89 (L): HA 4.440 4.440 4.729 -0.289 RESID 89 (L): CA 50.791 50.791 51.590 -0.799 RESID 89 (L): CB 42.662 42.662 43.060 -0.398 RESID 89 (L): H 8.356 8.356 8.712 -0.356 RESID 90 (P): HA 4.434 4.434 4.543 -0.109 RESID 90 (P): CA 61.669 61.669 62.223 -0.554 RESID 91 (M): N 121.751 121.751 125.242 -3.491 RESID 91 (M): HA 4.144 4.144 4.093 0.051 RESID 91 (M): CA 55.460 55.460 55.019 0.441 RESID 91 (M): CB 30.951 30.951 32.289 -1.338 RESID 91 (M): H 8.709 8.709 8.447 0.262 RESID 92 (G): N 112.856 112.856 114.220 -1.364 RESID 92 (G): CA 46.265 46.265 45.043 1.222 RESID 92 (G): H 8.325 8.325 8.773 -0.448 RESID 93 (E): N 116.930 116.930 118.753 -1.823 RESID 93 (E): HA 4.747 4.747 4.673 0.074 RESID 93 (E): CA 54.151 54.151 54.438 -0.287 RESID 93 (E): CB 33.784 33.784 33.115 0.668 RESID 93 (E): H 7.331 7.331 7.818 -0.487 RESID 94 (E): N 119.837 119.837 119.392 0.445 RESID 94 (E): HA 5.103 5.103 5.255 -0.152 RESID 94 (E): CA 55.340 55.340 55.382 -0.042 RESID 94 (E): CB 31.196 31.196 31.599 -0.403 RESID 94 (E): H 8.418 8.418 8.637 -0.219 RESID 95 (Y): N 124.949 124.949 126.775 -1.826 RESID 95 (Y): HA 4.637 4.637 4.761 -0.124 RESID 95 (Y): CA 58.125 58.125 57.462 0.663 RESID 95 (Y): CB 43.144 43.144 41.271 1.873 RESID 95 (Y): H 9.059 9.059 9.219 -0.160 RESID 96 (V): N 128.075 128.075 127.147 0.928 RESID 96 (V): HA 4.440 4.440 4.932 -0.492 RESID 96 (V): CA 61.772 61.772 59.382 2.390 RESID 96 (V): CB 32.805 32.805 34.211 -1.406 RESID 96 (V): H 7.795 7.795 8.270 -0.475 RESID 97 (V): N 129.541 129.541 129.793 -0.252 RESID 97 (V): HA 3.917 3.917 4.249 -0.332 RESID 97 (V): CA 61.821 61.821 61.274 0.547 RESID 97 (V): CB 33.313 33.313 33.130 0.183 RESID 97 (V): H 9.110 9.110 8.930 0.180 RESID 98 (E): N 127.575 127.575 129.165 -1.590 RESID 98 (E): HA 5.237 5.237 4.753 0.484 RESID 98 (E): CA 54.576 54.576 56.277 -1.701 RESID 98 (E): CB 30.995 30.995 30.335 0.660 RESID 98 (E): H 8.166 8.166 8.735 -0.569 RESID 99 (I): N 118.374 118.374 122.387 -4.013 RESID 99 (I): HA 4.386 4.386 4.601 -0.215 RESID 99 (I): CA 59.143 59.143 58.953 0.190 RESID 99 (I): CB 43.580 43.580 42.039 1.541 RESID 99 (I): H 7.881 7.881 8.980 -1.099 RESID 100 (T): N 119.619 119.619 117.873 1.746 RESID 100 (T): HA 4.717 4.717 4.897 -0.180 RESID 100 (T): CA 58.983 58.983 59.269 -0.286 RESID 100 (T): CB 69.121 69.121 68.747 0.374 RESID 100 (T): H 8.885 8.885 8.447 0.438 RESID 101 (P): HA 4.620 4.620 4.929 -0.309 RESID 101 (P): CA 62.096 62.096 63.064 -0.968 RESID 101 (P): CB 32.296 32.296 32.323 -0.027 RESID 102 (E): N 124.589 124.589 124.544 0.045 RESID 102 (E): HA 4.379 4.379 4.332 0.047 RESID 102 (E): CA 56.649 56.649 57.400 -0.751 RESID 102 (E): CB 30.740 30.740 30.618 0.122 RESID 102 (E): H 8.574 8.574 8.409 0.165 RESID 103 (Q): N 118.304 118.304 117.344 0.960 RESID 103 (Q): HA 4.662 4.662 4.603 0.059 RESID 103 (Q): CA 53.956 53.956 54.623 -0.667 RESID 103 (Q): CB 31.762 31.762 32.094 -0.332 RESID 103 (Q): H 8.518 8.518 7.771 0.747 RESID 104 (A): N 124.603 124.603 126.010 -1.407 RESID 104 (A): HA 4.195 4.195 4.456 -0.261 RESID 104 (A): CA 51.886 51.886 51.882 0.004 RESID 104 (A): CB 19.377 19.377 19.401 -0.024 RESID 104 (A): H 8.575 8.575 8.444 0.131 RESID 105 (G): N 108.486 108.486 111.117 -2.631 RESID 105 (G): CA 44.726 44.726 45.095 -0.369 RESID 105 (G): H 8.710 8.710 7.712 0.998 RESID 106 (E): N 118.462 118.462 120.592 -2.130 RESID 106 (E): HA 5.098 5.098 4.719 0.379 RESID 106 (E): CA 54.382 54.382 55.818 -1.436 RESID 106 (E): CB 31.878 31.878 30.707 1.171 RESID 106 (E): H 7.620 7.620 8.268 -0.648 RESID 107 (F): N 123.388 123.388 125.277 -1.889 RESID 107 (F): HA 4.999 4.999 4.998 0.001 RESID 107 (F): CA 56.623 56.623 55.907 0.716 RESID 107 (F): CB 43.035 43.035 42.428 0.607 RESID 107 (F): H 9.381 9.381 9.226 0.155 RESID 108 (S): N 117.621 117.621 114.927 2.694 RESID 108 (S): HA 5.137 5.137 5.256 -0.119 RESID 108 (S): CA 58.465 58.465 57.541 0.924 RESID 108 (S): CB 65.864 65.864 66.542 -0.678 RESID 108 (S): H 8.846 8.846 9.590 -0.744 RESID 109 (F): N 116.119 116.119 114.830 1.289 RESID 109 (F): HA 5.154 5.154 4.834 0.320 RESID 109 (F): CA 55.800 55.800 56.238 -0.438 RESID 109 (F): CB 39.858 39.858 41.123 -1.265 RESID 109 (F): H 7.646 7.646 8.448 -0.802 RESID 110 (A): N 121.615 121.615 123.454 -1.839 RESID 110 (A): HA 5.258 5.258 4.969 0.289 RESID 110 (A): CA 50.940 50.940 52.191 -1.251 RESID 110 (A): CB 24.724 24.724 22.244 2.479 RESID 110 (A): H 8.826 8.826 8.031 0.795 RESID 111 (C): N 114.162 114.162 118.741 -4.579 RESID 111 (C): HA 5.372 5.372 4.789 0.583 RESID 111 (C): CA 55.651 55.651 58.221 -2.570 RESID 111 (C): CB 33.551 33.551 29.621 3.930 RESID 111 (C): H 7.820 7.820 8.939 -1.119 RESID 112 (G): N 108.348 108.348 112.905 -4.557 RESID 112 (G): H 8.277 8.277 8.551 -0.274 RESID 117 (H): N 117.324 117.324 117.790 -0.466 RESID 117 (H): HA 4.540 4.540 4.986 -0.446 RESID 117 (H): CA 56.897 56.897 54.691 2.206 RESID 117 (H): CB 29.675 29.675 32.212 -2.538 RESID 117 (H): H 8.670 8.670 7.741 0.929 RESID 118 (G): N 109.716 109.716 106.829 2.887 RESID 118 (G): CA 43.143 43.143 43.559 -0.415 RESID 118 (G): H 8.350 8.350 8.395 -0.045 RESID 119 (K): N 120.631 120.631 122.550 -1.919 RESID 119 (K): HA 4.949 4.949 4.934 0.015 RESID 119 (K): CA 55.192 55.192 54.709 0.483 RESID 119 (K): CB 36.931 36.931 36.889 0.042 RESID 119 (K): H 8.561 8.561 8.931 -0.370 RESID 120 (M): N 123.525 123.525 124.392 -0.867 RESID 120 (M): HA 5.565 5.565 5.347 0.218 RESID 120 (M): CA 53.142 53.142 54.807 -1.665 RESID 120 (M): CB 37.448 37.448 36.904 0.544 RESID 120 (M): H 9.329 9.329 9.279 0.050 RESID 121 (I): N 127.707 127.707 128.323 -0.616 RESID 121 (I): HA 4.890 4.890 4.720 0.170 RESID 121 (I): CA 60.048 60.048 60.343 -0.295 RESID 121 (I): CB 39.806 39.806 39.277 0.529 RESID 121 (I): H 9.471 9.471 9.267 0.204 RESID 122 (V): N 127.738 127.738 128.550 -0.812 RESID 122 (V): HA 4.994 4.994 4.774 0.220 RESID 122 (V): CA 60.618 60.618 60.578 0.041 RESID 122 (V): CB 33.297 33.297 31.390 1.907 RESID 122 (V): H 9.350 9.350 8.487 0.863 N HA C CA CB H RESID 29 (G): -0.264 ----- ----- 0.371 ----- 0.468 RESID 30 (Q): 0.702 -0.021 ----- -0.127 -2.115 -0.526 RESID 31 (K): -1.171 0.499 ----- 0.021 -0.034 -0.032 RESID 32 (A): -6.024 -0.124 ----- 0.259 -1.127 0.095 RESID 33 (Q): 1.196 0.042 ----- 0.051 0.184 0.319 RESID 34 (Q): 0.370 -0.152 ----- -0.362 -1.504 0.532 RESID 35 (K): 2.946 0.174 ----- -0.102 -1.102 -0.072 RESID 36 (N): -0.566 0.080 ----- -0.171 -0.475 -0.126 RESID 37 (G): 3.060 ----- ----- -0.314 ----- 0.081 RESID 38 (Y): 0.356 -0.191 ----- 0.169 -1.073 -0.042 RESID 39 (Q): 0.186 0.363 ----- -1.485 -1.549 0.407 RESID 40 (E): 2.406 0.215 ----- -0.307 1.584 0.126 RESID 41 (I): 2.103 0.146 ----- -1.235 0.556 0.259 RESID 42 (R): -1.870 0.579 ----- -1.405 1.814 -0.742 RESID 43 (V): -0.912 0.073 ----- -0.693 1.785 0.204 RESID 44 (E): -2.028 0.462 ----- -0.777 1.596 0.152 RESID 45 (V): -2.044 0.141 ----- -0.979 -0.795 -0.346 RESID 46 (M): 3.233 -0.062 ----- 1.623 -0.723 0.527 RESID 47 (G): 11.690 ----- ----- 1.592 ----- 1.392 RESID 48 (G): -3.147 ----- ----- -1.285 ----- -1.028 RESID 49 (Y): 2.028 0.196 ----- -0.655 0.654 0.064 RESID 50 (T): -1.337 0.375 ----- -5.675 3.719 0.169 RESID 51 (P): ----- 0.322 ----- 0.140 3.742 ----- RESID 52 (E): -7.235 0.517 ----- -3.223 0.473 -0.088 RESID 53 (L): 6.945 0.087 ----- 1.745 0.150 0.181 RESID 54 (I): 1.126 -0.151 ----- -0.003 2.741 -0.521 RESID 55 (V): -3.514 0.388 ----- -1.155 0.856 -0.143 RESID 56 (L): 1.727 -0.204 ----- -0.112 -0.643 0.518 RESID 57 (K): 2.652 0.114 ----- -0.374 -0.639 1.222 RESID 58 (K): 3.239 -0.869 ----- 1.742 -0.512 0.855 RESID 59 (S): -4.425 -0.037 ----- 1.196 -1.810 -0.145 RESID 60 (V): 1.283 -0.147 ----- 0.852 -1.145 -0.547 RESID 61 (P): ----- -0.218 ----- 1.861 0.881 ----- RESID 62 (A): -1.742 0.158 ----- -0.545 -0.319 0.048 RESID 63 (R): 0.562 -0.984 ----- 1.449 -1.242 -0.185 RESID 64 (I): 0.351 0.167 ----- 1.320 0.329 0.123 RESID 65 (V): -0.379 -0.146 ----- 0.727 2.101 -0.068 RESID 66 (F): -1.664 0.074 ----- 0.675 1.394 0.030 RESID 67 (D): -1.949 0.006 ----- -1.127 -0.190 -0.231 RESID 68 (R): -4.040 0.431 ----- 1.157 0.855 0.458 RESID 69 (K): 1.550 0.304 ----- -2.265 1.594 -0.132 RESID 70 (D): -0.179 0.165 ----- -1.242 2.741 -1.186 RESID 71 (P): ----- 0.060 ----- 1.385 ----- ----- RESID 72 (S): 3.518 -0.073 ----- 0.049 -0.181 1.027 RESID 73 (P): ----- 0.044 ----- -0.534 ----- ----- RESID 74 (C): 0.554 -0.081 ----- 1.481 1.408 -0.260 RESID 75 (L): 1.583 0.151 ----- -0.188 -0.728 0.144 RESID 76 (D): -0.921 0.079 ----- ----- -0.633 0.026 RESID 77 (Q): ----- 0.491 ----- -0.591 0.178 ----- RESID 78 (I): 2.824 0.440 ----- -3.321 1.156 0.090 RESID 79 (V): -3.547 -0.517 ----- ----- 0.126 0.737 RESID 80 (F): -4.241 0.345 ----- -2.010 0.630 -0.881 RESID 81 (P): ----- 0.047 ----- 0.155 0.791 ----- RESID 82 (D): -2.612 -0.136 ----- 0.269 0.112 0.120 RESID 83 (F): -5.136 0.028 ----- -0.906 0.756 -0.287 RESID 84 (G): -0.987 ----- ----- 0.947 ----- -0.853 RESID 85 (V): -4.287 0.129 ----- 0.131 0.908 -0.337 RESID 86 (H): 4.466 -0.422 ----- 2.256 0.864 0.652 RESID 87 (A): 1.392 0.138 ----- 0.246 -0.226 -0.555 RESID 88 (N): 1.527 0.111 ----- -0.116 -1.497 0.114 RESID 89 (L): -2.488 -0.289 ----- -0.799 -0.398 -0.356 RESID 90 (P): ----- -0.109 ----- -0.554 ----- ----- RESID 91 (M): -3.491 0.051 ----- 0.441 -1.338 0.262 RESID 92 (G): -1.364 ----- ----- 1.222 ----- -0.448 RESID 93 (E): -1.823 0.074 ----- -0.287 0.668 -0.487 RESID 94 (E): 0.445 -0.152 ----- -0.042 -0.403 -0.219 RESID 95 (Y): -1.826 -0.124 ----- 0.663 1.873 -0.160 RESID 96 (V): 0.928 -0.492 ----- 2.390 -1.406 -0.475 RESID 97 (V): -0.252 -0.332 ----- 0.547 0.183 0.180 RESID 98 (E): -1.590 0.484 ----- -1.701 0.660 -0.569 RESID 99 (I): -4.013 -0.215 ----- 0.190 1.541 -1.099 RESID 100 (T): 1.746 -0.180 ----- -0.286 0.374 0.438 RESID 101 (P): ----- -0.309 ----- -0.968 -0.027 ----- RESID 102 (E): 0.045 0.047 ----- -0.751 0.122 0.165 RESID 103 (Q): 0.960 0.059 ----- -0.667 -0.332 0.747 RESID 104 (A): -1.407 -0.261 ----- 0.004 -0.024 0.131 RESID 105 (G): -2.631 ----- ----- -0.369 ----- 0.998 RESID 106 (E): -2.130 0.379 ----- -1.436 1.171 -0.648 RESID 107 (F): -1.889 0.001 ----- 0.716 0.607 0.155 RESID 108 (S): 2.694 -0.119 ----- 0.924 -0.678 -0.744 RESID 109 (F): 1.289 0.320 ----- -0.438 -1.265 -0.802 RESID 110 (A): -1.839 0.289 ----- -1.251 2.479 0.795 RESID 111 (C): -4.579 0.583 ----- -2.570 3.930 -1.119 RESID 112 (G): -4.557 ----- ----- ----- ----- -0.274 RESID 117 (H): -0.466 -0.446 ----- 2.206 -2.538 0.929 RESID 118 (G): 2.887 ----- ----- -0.415 ----- -0.045 RESID 119 (K): -1.919 0.015 ----- 0.483 0.042 -0.370 RESID 120 (M): -0.867 0.218 ----- -1.665 0.544 0.050 RESID 121 (I): -0.616 0.170 ----- -0.295 0.529 0.204 RESID 122 (V): -0.812 0.220 ----- 0.041 1.907 0.863 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 83 Average Difference: 0.403 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 97 Average Difference: -0.053 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 87 Average Difference: 0.162 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.364 ppm Count: 78 Average Difference: -0.316 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 83 Average Difference: 0.000 +/- 0.540 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 115.951 4.015 RESID 28 (M): H 8.438 8.438 8.199 0.239 RESID 29 (G): N 109.326 109.326 107.391 1.935 RESID 29 (G): CA 44.803 44.803 44.387 0.416 RESID 29 (G): H 8.343 8.343 7.335 1.008 RESID 30 (Q): N 121.171 121.171 120.466 0.705 RESID 30 (Q): HA 4.548 4.548 4.500 0.048 RESID 30 (Q): CA 54.981 54.981 54.541 0.440 RESID 30 (Q): CB 30.824 30.824 31.917 -1.093 RESID 30 (Q): H 8.174 8.174 8.744 -0.570 RESID 31 (K): N 125.160 125.160 126.787 -1.627 RESID 31 (K): HA 4.829 4.829 4.327 0.501 RESID 31 (K): CA 55.952 55.952 56.116 -0.164 RESID 31 (K): CB 33.322 33.322 33.319 0.003 RESID 31 (K): H 8.713 8.713 8.774 -0.061 RESID 32 (A): N 123.842 123.842 129.804 -5.962 RESID 32 (A): HA 4.125 4.125 4.263 -0.138 RESID 32 (A): CA 52.301 52.301 51.946 0.355 RESID 32 (A): CB 18.956 18.956 20.069 -1.113 RESID 32 (A): H 8.152 8.152 8.238 -0.086 RESID 33 (Q): N 121.807 121.807 119.967 1.840 RESID 33 (Q): HA 4.380 4.380 4.324 0.056 RESID 33 (Q): CA 55.299 55.299 55.348 -0.049 RESID 33 (Q): CB 29.835 29.835 29.677 0.158 RESID 33 (Q): H 8.808 8.808 8.433 0.375 RESID 34 (Q): N 124.320 124.320 123.699 0.621 RESID 34 (Q): HA 4.212 4.212 4.377 -0.165 RESID 34 (Q): CA 55.368 55.368 55.479 -0.111 RESID 34 (Q): CB 27.615 27.615 29.445 -1.830 RESID 34 (Q): H 9.025 9.025 8.493 0.532 RESID 35 (K): N 126.662 126.662 123.426 3.236 RESID 35 (K): HA 4.441 4.441 4.315 0.126 RESID 35 (K): CA 54.126 54.126 54.094 0.032 RESID 35 (K): CB 31.475 31.475 32.745 -1.270 RESID 35 (K): H 8.479 8.479 8.571 -0.092 RESID 36 (N): N 118.026 118.026 118.623 -0.597 RESID 36 (N): HA 4.611 4.611 4.526 0.085 RESID 36 (N): CA 53.478 53.478 53.661 -0.183 RESID 36 (N): CB 36.839 36.839 37.309 -0.470 RESID 36 (N): H 8.062 8.062 8.197 -0.135 RESID 37 (G): N 111.719 111.719 109.018 2.701 RESID 37 (G): CA 45.230 45.230 45.590 -0.360 RESID 37 (G): H 8.285 8.285 8.224 0.061 RESID 38 (Y): N 114.733 114.733 114.305 0.428 RESID 38 (Y): HA 5.107 5.107 5.286 -0.179 RESID 38 (Y): CA 55.398 55.398 55.239 0.159 RESID 38 (Y): CB 39.246 39.246 40.308 -1.062 RESID 38 (Y): H 7.158 7.158 7.200 -0.042 RESID 39 (Q): N 117.964 117.964 117.230 0.734 RESID 39 (Q): HA 5.472 5.472 5.100 0.372 RESID 39 (Q): CA 52.396 52.396 53.756 -1.360 RESID 39 (Q): CB 30.812 30.812 32.543 -1.731 RESID 39 (Q): H 9.401 9.401 8.932 0.469 RESID 40 (E): N 123.527 123.527 121.324 2.203 RESID 40 (E): HA 5.809 5.809 5.598 0.211 RESID 40 (E): CA 54.574 54.574 54.815 -0.241 RESID 40 (E): CB 35.999 35.999 34.430 1.569 RESID 40 (E): H 9.027 9.027 8.813 0.214 RESID 41 (I): N 124.884 124.884 122.794 2.090 RESID 41 (I): HA 4.686 4.686 4.519 0.167 RESID 41 (I): CA 59.126 59.126 60.286 -1.161 RESID 41 (I): CB 42.658 42.658 42.109 0.549 RESID 41 (I): H 8.503 8.503 8.274 0.229 RESID 42 (R): N 127.316 127.316 128.954 -1.638 RESID 42 (R): HA 5.136 5.136 4.583 0.553 RESID 42 (R): CA 54.461 54.461 55.895 -1.434 RESID 42 (R): CB 32.141 32.141 30.694 1.448 RESID 42 (R): H 7.942 7.942 8.618 -0.676 RESID 43 (V): N 126.060 126.060 127.174 -1.114 RESID 43 (V): HA 4.357 4.357 4.309 0.048 RESID 43 (V): CA 61.020 61.020 60.097 0.923 RESID 43 (V): CB 34.375 34.375 32.248 2.127 RESID 43 (V): H 9.158 9.158 8.973 0.185 RESID 44 (E): N 127.592 127.592 128.829 -1.237 RESID 44 (E): HA 4.782 4.782 4.331 0.451 RESID 44 (E): CA 55.944 55.944 56.710 -0.766 RESID 44 (E): CB 31.779 31.779 29.954 1.825 RESID 44 (E): H 9.086 9.086 8.887 0.199 RESID 45 (V): N 126.323 126.323 128.590 -2.267 RESID 45 (V): HA 4.910 4.910 4.654 0.256 RESID 45 (V): CA 61.122 61.122 61.971 -0.849 RESID 45 (V): CB 31.501 31.501 31.609 -0.108 RESID 45 (V): H 8.617 8.617 8.962 -0.345 RESID 46 (M): N 127.658 127.658 124.570 3.088 RESID 46 (M): HA 4.755 4.755 4.754 0.001 RESID 46 (M): CA 55.999 55.999 54.449 1.550 RESID 46 (M): CB 32.530 32.530 33.255 -0.725 RESID 46 (M): H 8.319 8.319 7.962 0.357 RESID 47 (G): N 119.231 119.231 108.126 11.105 RESID 47 (G): CA 46.863 46.863 45.599 1.264 RESID 47 (G): H 10.065 10.065 8.680 1.385 RESID 48 (G): N 102.924 102.924 105.775 -2.851 RESID 48 (G): CA 43.176 43.176 44.566 -1.390 RESID 48 (G): H 6.639 6.639 7.572 -0.933 RESID 49 (Y): N 120.115 120.115 119.372 0.743 RESID 49 (Y): HA 5.267 5.267 5.144 0.123 RESID 49 (Y): CA 56.991 56.991 57.149 -0.158 RESID 49 (Y): CB 40.490 40.490 40.354 0.136 RESID 49 (Y): H 8.364 8.364 8.334 0.030 RESID 50 (T): N 117.545 117.545 118.646 -1.101 RESID 50 (T): HA 4.742 4.742 4.431 0.311 RESID 50 (T): CA 59.224 59.224 64.333 -5.109 RESID 50 (T): CB 71.576 71.576 67.697 3.879 RESID 50 (T): H 8.574 8.574 8.376 0.198 RESID 51 (P): HA 4.928 4.928 4.566 0.362 RESID 51 (P): CA 63.206 63.206 63.005 0.201 RESID 51 (P): CB 34.946 34.946 31.322 3.624 RESID 52 (E): N 114.661 114.661 122.311 -7.650 RESID 52 (E): HA 4.468 4.468 3.986 0.482 RESID 52 (E): CA 55.828 55.828 59.002 -3.174 RESID 52 (E): CB 30.239 30.239 29.802 0.437 RESID 52 (E): H 8.351 8.351 8.389 -0.038 RESID 53 (L): N 123.273 123.273 116.208 7.065 RESID 53 (L): HA 5.504 5.504 5.475 0.029 RESID 53 (L): CA 54.005 54.005 52.657 1.349 RESID 53 (L): CB 44.276 44.276 43.908 0.368 RESID 53 (L): H 7.476 7.476 7.482 -0.006 RESID 54 (I): N 121.159 121.159 120.321 0.838 RESID 54 (I): HA 5.238 5.238 5.302 -0.064 RESID 54 (I): CA 59.006 59.006 59.234 -0.228 RESID 54 (I): CB 41.979 41.979 39.312 2.667 RESID 54 (I): H 8.732 8.732 9.223 -0.491 RESID 55 (V): N 123.295 123.295 126.285 -2.990 RESID 55 (V): HA 5.138 5.138 4.987 0.151 RESID 55 (V): CA 61.216 61.216 60.828 0.388 RESID 55 (V): CB 33.376 33.376 31.720 1.656 RESID 55 (V): H 8.456 8.456 8.752 -0.296 RESID 56 (L): N 129.681 129.681 127.412 2.269 RESID 56 (L): HA 4.637 4.637 5.072 -0.435 RESID 56 (L): CA 53.044 53.044 53.422 -0.378 RESID 56 (L): CB 45.712 45.712 46.575 -0.863 RESID 56 (L): H 9.646 9.646 9.187 0.459 RESID 57 (K): N 121.874 121.874 119.708 2.166 RESID 57 (K): HA 4.815 4.815 4.498 0.317 RESID 57 (K): CA 55.095 55.095 55.895 -0.800 RESID 57 (K): CB 33.701 33.701 33.904 -0.202 RESID 57 (K): H 9.619 9.619 8.915 0.704 RESID 58 (K): N 124.865 124.865 120.914 3.951 RESID 58 (K): HA 3.714 3.714 4.552 -0.838 RESID 58 (K): CA 57.532 57.532 55.223 2.309 RESID 58 (K): CB 33.246 33.246 34.141 -0.895 RESID 58 (K): H 8.793 8.793 8.123 0.670 RESID 59 (S): N 113.482 113.482 118.042 -4.560 RESID 59 (S): HA 4.084 4.084 4.081 0.003 RESID 59 (S): CA 61.005 61.005 59.883 1.122 RESID 59 (S): CB 60.917 60.917 62.701 -1.784 RESID 59 (S): H 8.946 8.946 9.125 -0.179 RESID 60 (V): N 123.081 123.081 121.673 1.408 RESID 60 (V): HA 4.448 4.448 4.606 -0.158 RESID 60 (V): CA 59.101 59.101 58.535 0.566 RESID 60 (V): CB 33.818 33.818 35.114 -1.296 RESID 60 (V): H 6.974 6.974 7.622 -0.648 RESID 61 (P): HA 4.405 4.405 4.597 -0.192 RESID 61 (P): CA 64.752 64.752 62.999 1.753 RESID 61 (P): CB 32.273 32.273 31.191 1.082 RESID 62 (A): N 124.881 124.881 126.457 -1.576 RESID 62 (A): HA 5.452 5.452 5.292 0.160 RESID 62 (A): CA 49.746 49.746 50.267 -0.520 RESID 62 (A): CB 22.483 22.483 22.788 -0.305 RESID 62 (A): H 9.244 9.244 9.144 0.100 RESID 63 (R): N 122.869 122.869 122.239 0.630 RESID 63 (R): HA 4.498 4.498 5.459 -0.961 RESID 63 (R): CA 55.022 55.022 53.557 1.465 RESID 63 (R): CB 31.637 31.637 32.926 -1.289 RESID 63 (R): H 8.858 8.858 9.057 -0.199 RESID 64 (I): N 125.797 125.797 125.205 0.592 RESID 64 (I): HA 4.367 4.367 4.340 0.027 RESID 64 (I): CA 60.028 60.028 58.654 1.374 RESID 64 (I): CB 37.499 37.499 37.442 0.057 RESID 64 (I): H 9.033 9.033 8.911 0.122 RESID 65 (V): N 127.998 127.998 128.003 -0.005 RESID 65 (V): HA 4.122 4.122 4.186 -0.064 RESID 65 (V): CA 61.697 61.697 62.124 -0.427 RESID 65 (V): CB 32.480 32.480 30.909 1.571 RESID 65 (V): H 8.800 8.800 8.916 -0.116 RESID 66 (F): N 126.431 126.431 128.288 -1.857 RESID 66 (F): HA 5.190 5.190 5.078 0.112 RESID 66 (F): CA 58.012 58.012 56.933 1.079 RESID 66 (F): CB 41.731 41.731 39.379 2.352 RESID 66 (F): H 9.536 9.536 9.469 0.067 RESID 67 (D): N 123.469 123.469 125.801 -2.332 RESID 67 (D): HA 4.986 4.986 5.004 -0.018 RESID 67 (D): CA 52.158 52.158 53.820 -1.662 RESID 67 (D): CB 42.083 42.083 42.092 -0.009 RESID 67 (D): H 8.806 8.806 8.649 0.157 RESID 68 (R): N 124.864 124.864 128.556 -3.692 RESID 68 (R): HA 4.760 4.760 4.375 0.385 RESID 68 (R): CA 58.018 58.018 56.759 1.259 RESID 68 (R): CB 30.605 30.605 30.018 0.587 RESID 68 (R): H 8.598 8.598 8.583 0.015 RESID 69 (K): N 126.910 126.910 124.829 2.081 RESID 69 (K): HA 4.662 4.662 4.333 0.329 RESID 69 (K): CA 55.222 55.222 57.528 -2.305 RESID 69 (K): CB 34.788 34.788 33.438 1.350 RESID 69 (K): H 8.348 8.348 8.655 -0.307 RESID 70 (D): N 119.420 119.420 119.510 -0.090 RESID 70 (D): HA 5.085 5.085 5.055 0.030 RESID 70 (D): CA 49.872 49.872 51.709 -1.837 RESID 70 (D): CB 45.194 45.194 42.907 2.287 RESID 70 (D): H 6.675 6.675 7.694 -1.019 RESID 71 (P): HA 4.589 4.589 4.510 0.079 RESID 71 (P): CA 63.781 63.781 62.650 1.131 RESID 72 (S): N 121.578 121.578 118.515 3.063 RESID 72 (S): HA 4.462 4.462 4.493 -0.031 RESID 72 (S): CA 57.029 57.029 57.081 -0.052 RESID 72 (S): CB 63.781 63.781 63.019 0.762 RESID 72 (S): H 8.624 8.624 7.663 0.961 RESID 73 (P): HA 4.348 4.348 4.347 0.001 RESID 73 (P): CA 64.297 64.297 65.156 -0.859 RESID 74 (C): N 114.456 114.456 112.874 1.582 RESID 74 (C): HA 4.320 4.320 4.391 -0.071 RESID 74 (C): CA 60.192 60.192 59.412 0.780 RESID 74 (C): CB 27.035 27.035 26.460 0.575 RESID 74 (C): H 8.010 8.010 8.098 -0.088 RESID 75 (L): N 120.476 120.476 118.383 2.093 RESID 75 (L): HA 4.546 4.546 4.519 0.027 RESID 75 (L): CA 53.987 53.987 53.976 0.011 RESID 75 (L): CB 41.083 41.083 42.636 -1.553 RESID 75 (L): H 7.629 7.629 7.489 0.140 RESID 76 (D): N 117.861 117.861 119.058 -1.197 RESID 76 (D): HA 4.466 4.466 4.382 0.084 RESID 76 (D): CB 41.608 41.608 42.073 -0.465 RESID 76 (D): H 7.465 7.465 7.481 -0.016 RESID 77 (Q): HA 5.368 5.368 4.632 0.736 RESID 77 (Q): CA 53.830 53.830 54.276 -0.446 RESID 77 (Q): CB 33.290 33.290 33.204 0.086 RESID 78 (I): N 123.134 123.134 119.760 3.374 RESID 78 (I): HA 4.893 4.893 4.389 0.504 RESID 78 (I): CA 56.862 56.862 60.538 -3.676 RESID 78 (I): CB 42.611 42.611 41.942 0.669 RESID 78 (I): H 9.043 9.043 8.918 0.125 RESID 79 (V): N 125.068 125.068 128.446 -3.378 RESID 79 (V): HA 4.911 4.911 5.446 -0.535 RESID 79 (V): CB 35.336 35.336 35.483 -0.147 RESID 79 (V): H 8.911 8.911 8.089 0.822 RESID 80 (F): N 123.479 123.479 128.559 -5.080 RESID 80 (F): HA 5.574 5.574 5.284 0.290 RESID 80 (F): CA 53.684 53.684 55.889 -2.205 RESID 80 (F): CB 39.905 39.905 39.351 0.554 RESID 80 (F): H 8.628 8.628 9.599 -0.971 RESID 81 (P): HA 4.427 4.427 4.354 0.073 RESID 81 (P): CA 65.254 65.254 65.223 0.031 RESID 81 (P): CB 32.319 32.319 31.578 0.741 RESID 82 (D): N 114.119 114.119 115.777 -1.658 RESID 82 (D): HA 4.484 4.484 4.745 -0.261 RESID 82 (D): CA 55.569 55.569 55.502 0.067 RESID 82 (D): CB 41.625 41.625 41.758 -0.133 RESID 82 (D): H 8.692 8.692 8.533 0.159 RESID 83 (F): N 113.198 113.198 118.660 -5.462 RESID 83 (F): HA 4.618 4.618 4.737 -0.119 RESID 83 (F): CA 57.454 57.454 58.744 -1.290 RESID 83 (F): CB 41.445 41.445 40.959 0.486 RESID 83 (F): H 7.434 7.434 7.881 -0.447 RESID 84 (G): N 108.212 108.212 108.847 -0.635 RESID 84 (G): CA 46.552 46.552 45.576 0.976 RESID 84 (G): H 7.677 7.677 8.683 -1.006 RESID 85 (V): N 117.875 117.875 123.021 -5.146 RESID 85 (V): HA 4.270 4.270 4.143 0.127 RESID 85 (V): CA 61.664 61.664 60.907 0.756 RESID 85 (V): CB 34.286 34.286 32.459 1.827 RESID 85 (V): H 7.075 7.075 7.455 -0.380 RESID 86 (H): N 129.355 129.355 124.511 4.844 RESID 86 (H): HA 5.204 5.204 5.608 -0.404 RESID 86 (H): CA 55.513 55.513 53.287 2.226 RESID 86 (H): CB 31.131 31.131 30.561 0.570 RESID 86 (H): H 8.921 8.921 8.339 0.582 RESID 87 (A): N 126.717 126.717 126.004 0.713 RESID 87 (A): HA 4.749 4.749 4.666 0.083 RESID 87 (A): CA 50.886 50.886 50.736 0.150 RESID 87 (A): CB 22.088 22.088 22.183 -0.095 RESID 87 (A): H 8.799 8.799 9.294 -0.495 RESID 88 (N): N 119.348 119.348 116.963 2.385 RESID 88 (N): HA 5.125 5.125 4.764 0.361 RESID 88 (N): CA 51.796 51.796 52.379 -0.583 RESID 88 (N): CB 39.015 39.015 40.331 -1.316 RESID 88 (N): H 8.230 8.230 8.231 -0.001 RESID 89 (L): N 122.766 122.766 124.151 -1.385 RESID 89 (L): HA 4.440 4.440 4.774 -0.334 RESID 89 (L): CA 50.791 50.791 51.841 -1.050 RESID 89 (L): CB 42.662 42.662 43.036 -0.374 RESID 89 (L): H 8.356 8.356 8.769 -0.413 RESID 90 (P): HA 4.434 4.434 4.544 -0.110 RESID 90 (P): CA 61.669 61.669 62.138 -0.469 RESID 91 (M): N 121.751 121.751 125.636 -3.885 RESID 91 (M): HA 4.144 4.144 4.125 0.019 RESID 91 (M): CA 55.460 55.460 55.373 0.087 RESID 91 (M): CB 30.951 30.951 32.190 -1.239 RESID 91 (M): H 8.709 8.709 8.580 0.129 RESID 92 (G): N 112.856 112.856 113.923 -1.067 RESID 92 (G): CA 46.265 46.265 44.982 1.283 RESID 92 (G): H 8.325 8.325 8.664 -0.339 RESID 93 (E): N 116.930 116.930 118.472 -1.542 RESID 93 (E): HA 4.747 4.747 4.705 0.042 RESID 93 (E): CA 54.151 54.151 54.498 -0.346 RESID 93 (E): CB 33.784 33.784 33.013 0.771 RESID 93 (E): H 7.331 7.331 7.780 -0.449 RESID 94 (E): N 119.837 119.837 118.933 0.904 RESID 94 (E): HA 5.103 5.103 5.248 -0.145 RESID 94 (E): CA 55.340 55.340 54.919 0.421 RESID 94 (E): CB 31.196 31.196 31.691 -0.495 RESID 94 (E): H 8.418 8.418 8.613 -0.195 RESID 95 (Y): N 124.949 124.949 124.964 -0.015 RESID 95 (Y): HA 4.637 4.637 4.761 -0.124 RESID 95 (Y): CA 58.125 58.125 57.298 0.827 RESID 95 (Y): CB 43.144 43.144 40.940 2.204 RESID 95 (Y): H 9.059 9.059 9.113 -0.054 RESID 96 (V): N 128.075 128.075 127.422 0.653 RESID 96 (V): HA 4.440 4.440 4.861 -0.421 RESID 96 (V): CA 61.772 61.772 60.485 1.287 RESID 96 (V): CB 32.805 32.805 33.797 -0.992 RESID 96 (V): H 7.795 7.795 8.316 -0.521 RESID 97 (V): N 129.541 129.541 129.360 0.181 RESID 97 (V): HA 3.917 3.917 4.278 -0.361 RESID 97 (V): CA 61.821 61.821 61.461 0.360 RESID 97 (V): CB 33.313 33.313 33.512 -0.199 RESID 97 (V): H 9.110 9.110 8.961 0.149 RESID 98 (E): N 127.575 127.575 129.004 -1.429 RESID 98 (E): HA 5.237 5.237 4.771 0.466 RESID 98 (E): CA 54.576 54.576 56.225 -1.649 RESID 98 (E): CB 30.995 30.995 30.317 0.678 RESID 98 (E): H 8.166 8.166 8.667 -0.501 RESID 99 (I): N 118.374 118.374 122.200 -3.826 RESID 99 (I): HA 4.386 4.386 4.525 -0.139 RESID 99 (I): CA 59.143 59.143 58.831 0.312 RESID 99 (I): CB 43.580 43.580 41.857 1.723 RESID 99 (I): H 7.881 7.881 8.939 -1.058 RESID 100 (T): N 119.619 119.619 117.697 1.922 RESID 100 (T): HA 4.717 4.717 4.833 -0.116 RESID 100 (T): CA 58.983 58.983 59.148 -0.165 RESID 100 (T): CB 69.121 69.121 68.765 0.356 RESID 100 (T): H 8.885 8.885 8.357 0.528 RESID 101 (P): HA 4.620 4.620 4.685 -0.065 RESID 101 (P): CA 62.096 62.096 62.974 -0.877 RESID 101 (P): CB 32.296 32.296 31.614 0.682 RESID 102 (E): N 124.589 124.589 123.844 0.745 RESID 102 (E): HA 4.379 4.379 4.423 -0.044 RESID 102 (E): CA 56.649 56.649 56.506 0.143 RESID 102 (E): CB 30.740 30.740 30.230 0.510 RESID 102 (E): H 8.574 8.574 8.507 0.067 RESID 103 (Q): N 118.304 118.304 117.504 0.800 RESID 103 (Q): HA 4.662 4.662 4.462 0.200 RESID 103 (Q): CA 53.956 53.956 55.628 -1.672 RESID 103 (Q): CB 31.762 31.762 32.203 -0.441 RESID 103 (Q): H 8.518 8.518 7.526 0.992 RESID 104 (A): N 124.603 124.603 126.031 -1.428 RESID 104 (A): HA 4.195 4.195 4.605 -0.410 RESID 104 (A): CA 51.886 51.886 52.016 -0.130 RESID 104 (A): CB 19.377 19.377 19.203 0.175 RESID 104 (A): H 8.575 8.575 8.436 0.139 RESID 105 (G): N 108.486 108.486 111.774 -3.288 RESID 105 (G): CA 44.726 44.726 45.360 -0.634 RESID 105 (G): H 8.710 8.710 8.082 0.628 RESID 106 (E): N 118.462 118.462 120.672 -2.210 RESID 106 (E): HA 5.098 5.098 5.181 -0.083 RESID 106 (E): CA 54.382 54.382 55.785 -1.403 RESID 106 (E): CB 31.878 31.878 31.368 0.510 RESID 106 (E): H 7.620 7.620 8.307 -0.687 RESID 107 (F): N 123.388 123.388 124.617 -1.229 RESID 107 (F): HA 4.999 4.999 5.124 -0.125 RESID 107 (F): CA 56.623 56.623 56.871 -0.248 RESID 107 (F): CB 43.035 43.035 43.197 -0.162 RESID 107 (F): H 9.381 9.381 9.508 -0.127 RESID 108 (S): N 117.621 117.621 114.559 3.062 RESID 108 (S): HA 5.137 5.137 4.987 0.150 RESID 108 (S): CA 58.465 58.465 57.753 0.712 RESID 108 (S): CB 65.864 65.864 66.054 -0.190 RESID 108 (S): H 8.846 8.846 9.142 -0.296 RESID 109 (F): N 116.119 116.119 114.919 1.200 RESID 109 (F): HA 5.154 5.154 4.891 0.263 RESID 109 (F): CA 55.800 55.800 56.168 -0.368 RESID 109 (F): CB 39.858 39.858 41.199 -1.341 RESID 109 (F): H 7.646 7.646 8.111 -0.465 RESID 110 (A): N 121.615 121.615 122.699 -1.084 RESID 110 (A): HA 5.258 5.258 4.903 0.355 RESID 110 (A): CA 50.940 50.940 51.646 -0.706 RESID 110 (A): CB 24.724 24.724 22.621 2.103 RESID 110 (A): H 8.826 8.826 8.221 0.605 RESID 111 (C): N 114.162 114.162 116.765 -2.603 RESID 111 (C): HA 5.372 5.372 4.631 0.741 RESID 111 (C): CA 55.651 55.651 58.543 -2.892 RESID 111 (C): CB 33.551 33.551 29.581 3.970 RESID 111 (C): H 7.820 7.820 8.825 -1.005 RESID 112 (G): N 108.348 108.348 117.026 -8.678 RESID 112 (G): H 8.277 8.277 8.662 -0.385 RESID 117 (H): N 117.324 117.324 116.807 0.517 RESID 117 (H): HA 4.540 4.540 4.921 -0.381 RESID 117 (H): CA 56.897 56.897 54.732 2.165 RESID 117 (H): CB 29.675 29.675 32.000 -2.325 RESID 117 (H): H 8.670 8.670 7.837 0.833 RESID 118 (G): N 109.716 109.716 105.979 3.737 RESID 118 (G): CA 43.143 43.143 43.338 -0.195 RESID 118 (G): H 8.350 8.350 8.303 0.047 RESID 119 (K): N 120.631 120.631 120.312 0.319 RESID 119 (K): HA 4.949 4.949 4.983 -0.034 RESID 119 (K): CA 55.192 55.192 54.854 0.338 RESID 119 (K): CB 36.931 36.931 37.163 -0.232 RESID 119 (K): H 8.561 8.561 8.645 -0.084 RESID 120 (M): N 123.525 123.525 123.452 0.073 RESID 120 (M): HA 5.565 5.565 5.437 0.128 RESID 120 (M): CA 53.142 53.142 54.517 -1.375 RESID 120 (M): CB 37.448 37.448 37.667 -0.219 RESID 120 (M): H 9.329 9.329 9.272 0.057 RESID 121 (I): N 127.707 127.707 126.243 1.464 RESID 121 (I): HA 4.890 4.890 5.042 -0.152 RESID 121 (I): CA 60.048 60.048 60.443 -0.395 RESID 121 (I): CB 39.806 39.806 40.535 -0.729 RESID 121 (I): H 9.471 9.471 9.288 0.183 RESID 122 (V): N 127.738 127.738 127.293 0.445 RESID 122 (V): HA 4.994 4.994 4.971 0.023 RESID 122 (V): CA 60.618 60.618 60.691 -0.073 RESID 122 (V): CB 33.297 33.297 31.657 1.640 RESID 122 (V): H 9.350 9.350 8.912 0.438 N HA C CA CB H RESID 29 (G): 1.935 ----- ----- 0.416 ----- 1.008 RESID 30 (Q): 0.705 0.048 ----- 0.440 -1.093 -0.570 RESID 31 (K): -1.627 0.501 ----- -0.164 0.003 -0.061 RESID 32 (A): -5.962 -0.138 ----- 0.355 -1.113 -0.086 RESID 33 (Q): 1.840 0.056 ----- -0.049 0.158 0.375 RESID 34 (Q): 0.621 -0.165 ----- -0.111 -1.830 0.532 RESID 35 (K): 3.236 0.126 ----- 0.032 -1.270 -0.092 RESID 36 (N): -0.597 0.085 ----- -0.183 -0.470 -0.135 RESID 37 (G): 2.701 ----- ----- -0.360 ----- 0.061 RESID 38 (Y): 0.428 -0.179 ----- 0.159 -1.062 -0.042 RESID 39 (Q): 0.734 0.372 ----- -1.360 -1.731 0.469 RESID 40 (E): 2.203 0.211 ----- -0.241 1.569 0.214 RESID 41 (I): 2.090 0.167 ----- -1.161 0.549 0.229 RESID 42 (R): -1.638 0.553 ----- -1.434 1.448 -0.676 RESID 43 (V): -1.114 0.048 ----- 0.923 2.127 0.185 RESID 44 (E): -1.237 0.451 ----- -0.766 1.825 0.199 RESID 45 (V): -2.267 0.256 ----- -0.849 -0.108 -0.345 RESID 46 (M): 3.088 0.001 ----- 1.550 -0.725 0.357 RESID 47 (G): 11.105 ----- ----- 1.264 ----- 1.385 RESID 48 (G): -2.851 ----- ----- -1.390 ----- -0.933 RESID 49 (Y): 0.743 0.123 ----- -0.158 0.136 0.030 RESID 50 (T): -1.101 0.311 ----- -5.109 3.879 0.198 RESID 51 (P): ----- 0.362 ----- 0.201 3.624 ----- RESID 52 (E): -7.650 0.482 ----- -3.174 0.437 -0.038 RESID 53 (L): 7.065 0.029 ----- 1.349 0.368 -0.006 RESID 54 (I): 0.838 -0.064 ----- -0.228 2.667 -0.491 RESID 55 (V): -2.990 0.151 ----- 0.388 1.656 -0.296 RESID 56 (L): 2.269 -0.435 ----- -0.378 -0.863 0.459 RESID 57 (K): 2.166 0.317 ----- -0.800 -0.202 0.704 RESID 58 (K): 3.951 -0.838 ----- 2.309 -0.895 0.670 RESID 59 (S): -4.560 0.003 ----- 1.122 -1.784 -0.179 RESID 60 (V): 1.408 -0.158 ----- 0.566 -1.296 -0.648 RESID 61 (P): ----- -0.192 ----- 1.753 1.082 ----- RESID 62 (A): -1.576 0.160 ----- -0.520 -0.305 0.100 RESID 63 (R): 0.630 -0.961 ----- 1.465 -1.289 -0.199 RESID 64 (I): 0.592 0.027 ----- 1.374 0.057 0.122 RESID 65 (V): -0.005 -0.064 ----- -0.427 1.571 -0.116 RESID 66 (F): -1.857 0.112 ----- 1.079 2.352 0.067 RESID 67 (D): -2.332 -0.018 ----- -1.662 -0.009 0.157 RESID 68 (R): -3.692 0.385 ----- 1.259 0.587 0.015 RESID 69 (K): 2.081 0.329 ----- -2.305 1.350 -0.307 RESID 70 (D): -0.090 0.030 ----- -1.837 2.287 -1.019 RESID 71 (P): ----- 0.079 ----- 1.131 ----- ----- RESID 72 (S): 3.063 -0.031 ----- -0.052 0.762 0.961 RESID 73 (P): ----- 0.001 ----- -0.859 ----- ----- RESID 74 (C): 1.582 -0.071 ----- 0.780 0.575 -0.088 RESID 75 (L): 2.093 0.027 ----- 0.011 -1.553 0.140 RESID 76 (D): -1.197 0.084 ----- ----- -0.465 -0.016 RESID 77 (Q): ----- 0.736 ----- -0.446 0.086 ----- RESID 78 (I): 3.374 0.504 ----- -3.676 0.669 0.125 RESID 79 (V): -3.378 -0.535 ----- ----- -0.147 0.822 RESID 80 (F): -5.080 0.290 ----- -2.205 0.554 -0.971 RESID 81 (P): ----- 0.073 ----- 0.031 0.741 ----- RESID 82 (D): -1.658 -0.261 ----- 0.067 -0.133 0.159 RESID 83 (F): -5.462 -0.119 ----- -1.290 0.486 -0.447 RESID 84 (G): -0.635 ----- ----- 0.976 ----- -1.006 RESID 85 (V): -5.146 0.127 ----- 0.756 1.827 -0.380 RESID 86 (H): 4.844 -0.404 ----- 2.226 0.570 0.582 RESID 87 (A): 0.713 0.083 ----- 0.150 -0.095 -0.495 RESID 88 (N): 2.385 0.361 ----- -0.583 -1.316 -0.001 RESID 89 (L): -1.385 -0.334 ----- -1.050 -0.374 -0.413 RESID 90 (P): ----- -0.110 ----- -0.469 ----- ----- RESID 91 (M): -3.885 0.019 ----- 0.087 -1.239 0.129 RESID 92 (G): -1.067 ----- ----- 1.283 ----- -0.339 RESID 93 (E): -1.542 0.042 ----- -0.346 0.771 -0.449 RESID 94 (E): 0.904 -0.145 ----- 0.421 -0.495 -0.195 RESID 95 (Y): -0.015 -0.124 ----- 0.827 2.204 -0.054 RESID 96 (V): 0.653 -0.421 ----- 1.287 -0.992 -0.521 RESID 97 (V): 0.181 -0.361 ----- 0.360 -0.199 0.149 RESID 98 (E): -1.429 0.466 ----- -1.649 0.678 -0.501 RESID 99 (I): -3.826 -0.139 ----- 0.312 1.723 -1.058 RESID 100 (T): 1.922 -0.116 ----- -0.165 0.356 0.528 RESID 101 (P): ----- -0.065 ----- -0.877 0.682 ----- RESID 102 (E): 0.745 -0.044 ----- 0.143 0.510 0.067 RESID 103 (Q): 0.800 0.200 ----- -1.672 -0.441 0.992 RESID 104 (A): -1.428 -0.410 ----- -0.130 0.175 0.139 RESID 105 (G): -3.288 ----- ----- -0.634 ----- 0.628 RESID 106 (E): -2.210 -0.083 ----- -1.403 0.510 -0.687 RESID 107 (F): -1.229 -0.125 ----- -0.248 -0.162 -0.127 RESID 108 (S): 3.062 0.150 ----- 0.712 -0.190 -0.296 RESID 109 (F): 1.200 0.263 ----- -0.368 -1.341 -0.465 RESID 110 (A): -1.084 0.355 ----- -0.706 2.103 0.605 RESID 111 (C): -2.603 0.741 ----- -2.892 3.970 -1.005 RESID 112 (G): -8.678 ----- ----- ----- ----- -0.385 RESID 117 (H): 0.517 -0.381 ----- 2.165 -2.325 0.833 RESID 118 (G): 3.737 ----- ----- -0.195 ----- 0.047 RESID 119 (K): 0.319 -0.034 ----- 0.338 -0.232 -0.084 RESID 120 (M): 0.073 0.128 ----- -1.375 -0.219 0.057 RESID 121 (I): 1.464 -0.152 ----- -0.395 -0.729 0.183 RESID 122 (V): 0.445 0.023 ----- -0.073 1.640 0.438 DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 83 Average Difference: 0.107 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 97 Average Difference: -0.048 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 87 Average Difference: 0.188 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 78 Average Difference: -0.290 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 83 Average Difference: 0.010 +/- 0.502 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 119.684 0.282 RESID 28 (M): H 8.438 8.438 7.694 0.744 RESID 29 (G): N 109.326 109.326 111.813 -2.487 RESID 29 (G): CA 44.803 44.803 44.540 0.263 RESID 29 (G): H 8.343 8.343 8.126 0.217 RESID 30 (Q): N 121.171 121.171 121.051 0.120 RESID 30 (Q): HA 4.548 4.548 4.592 -0.044 RESID 30 (Q): CA 54.981 54.981 55.264 -0.283 RESID 30 (Q): CB 30.824 30.824 32.753 -1.929 RESID 30 (Q): H 8.174 8.174 8.705 -0.531 RESID 31 (K): N 125.160 125.160 126.350 -1.190 RESID 31 (K): HA 4.829 4.829 4.341 0.488 RESID 31 (K): CA 55.952 55.952 56.212 -0.259 RESID 31 (K): CB 33.322 33.322 33.188 0.134 RESID 31 (K): H 8.713 8.713 8.744 -0.031 RESID 32 (A): N 123.842 123.842 129.270 -5.428 RESID 32 (A): HA 4.125 4.125 4.249 -0.124 RESID 32 (A): CA 52.301 52.301 51.949 0.352 RESID 32 (A): CB 18.956 18.956 19.980 -1.024 RESID 32 (A): H 8.152 8.152 8.059 0.093 RESID 33 (Q): N 121.807 121.807 120.507 1.300 RESID 33 (Q): HA 4.380 4.380 4.340 0.040 RESID 33 (Q): CA 55.299 55.299 55.313 -0.014 RESID 33 (Q): CB 29.835 29.835 29.745 0.090 RESID 33 (Q): H 8.808 8.808 8.505 0.303 RESID 34 (Q): N 124.320 124.320 123.755 0.565 RESID 34 (Q): HA 4.212 4.212 4.334 -0.122 RESID 34 (Q): CA 55.368 55.368 55.440 -0.072 RESID 34 (Q): CB 27.615 27.615 29.386 -1.771 RESID 34 (Q): H 9.025 9.025 8.522 0.503 RESID 35 (K): N 126.662 126.662 123.296 3.366 RESID 35 (K): HA 4.441 4.441 4.264 0.177 RESID 35 (K): CA 54.126 54.126 54.203 -0.077 RESID 35 (K): CB 31.475 31.475 32.865 -1.391 RESID 35 (K): H 8.479 8.479 8.629 -0.150 RESID 36 (N): N 118.026 118.026 119.358 -1.332 RESID 36 (N): HA 4.611 4.611 4.535 0.076 RESID 36 (N): CA 53.478 53.478 53.308 0.170 RESID 36 (N): CB 36.839 36.839 36.487 0.352 RESID 36 (N): H 8.062 8.062 8.120 -0.058 RESID 37 (G): N 111.719 111.719 108.729 2.990 RESID 37 (G): CA 45.230 45.230 45.582 -0.352 RESID 37 (G): H 8.285 8.285 8.070 0.215 RESID 38 (Y): N 114.733 114.733 114.245 0.488 RESID 38 (Y): HA 5.107 5.107 5.288 -0.181 RESID 38 (Y): CA 55.398 55.398 55.282 0.116 RESID 38 (Y): CB 39.246 39.246 40.206 -0.960 RESID 38 (Y): H 7.158 7.158 7.115 0.043 RESID 39 (Q): N 117.964 117.964 117.153 0.811 RESID 39 (Q): HA 5.472 5.472 5.108 0.364 RESID 39 (Q): CA 52.396 52.396 53.859 -1.463 RESID 39 (Q): CB 30.812 30.812 32.519 -1.707 RESID 39 (Q): H 9.401 9.401 8.967 0.434 RESID 40 (E): N 123.527 123.527 121.422 2.105 RESID 40 (E): HA 5.809 5.809 5.607 0.202 RESID 40 (E): CA 54.574 54.574 54.832 -0.258 RESID 40 (E): CB 35.999 35.999 34.469 1.530 RESID 40 (E): H 9.027 9.027 8.991 0.036 RESID 41 (I): N 124.884 124.884 122.532 2.352 RESID 41 (I): HA 4.686 4.686 4.455 0.231 RESID 41 (I): CA 59.126 59.126 60.446 -1.320 RESID 41 (I): CB 42.658 42.658 41.878 0.780 RESID 41 (I): H 8.503 8.503 8.310 0.193 RESID 42 (R): N 127.316 127.316 129.051 -1.735 RESID 42 (R): HA 5.136 5.136 4.692 0.444 RESID 42 (R): CA 54.461 54.461 55.907 -1.446 RESID 42 (R): CB 32.141 32.141 30.573 1.568 RESID 42 (R): H 7.942 7.942 8.586 -0.644 RESID 43 (V): N 126.060 126.060 127.025 -0.965 RESID 43 (V): HA 4.357 4.357 4.312 0.045 RESID 43 (V): CA 61.020 61.020 61.820 -0.800 RESID 43 (V): CB 34.375 34.375 33.410 0.965 RESID 43 (V): H 9.158 9.158 8.988 0.170 RESID 44 (E): N 127.592 127.592 129.277 -1.685 RESID 44 (E): HA 4.782 4.782 4.365 0.417 RESID 44 (E): CA 55.944 55.944 56.470 -0.526 RESID 44 (E): CB 31.779 31.779 30.268 1.511 RESID 44 (E): H 9.086 9.086 8.986 0.100 RESID 45 (V): N 126.323 126.323 128.870 -2.547 RESID 45 (V): HA 4.910 4.910 4.515 0.395 RESID 45 (V): CA 61.122 61.122 61.947 -0.825 RESID 45 (V): CB 31.501 31.501 31.467 0.034 RESID 45 (V): H 8.617 8.617 8.974 -0.357 RESID 46 (M): N 127.658 127.658 123.986 3.672 RESID 46 (M): HA 4.755 4.755 4.772 -0.017 RESID 46 (M): CA 55.999 55.999 54.325 1.674 RESID 46 (M): CB 32.530 32.530 33.253 -0.723 RESID 46 (M): H 8.319 8.319 8.016 0.303 RESID 47 (G): N 119.231 119.231 108.276 10.955 RESID 47 (G): CA 46.863 46.863 45.511 1.352 RESID 47 (G): H 10.065 10.065 8.649 1.416 RESID 48 (G): N 102.924 102.924 106.386 -3.462 RESID 48 (G): CA 43.176 43.176 44.847 -1.671 RESID 48 (G): H 6.639 6.639 7.781 -1.142 RESID 49 (Y): N 120.115 120.115 119.544 0.571 RESID 49 (Y): HA 5.267 5.267 5.142 0.125 RESID 49 (Y): CA 56.991 56.991 56.941 0.050 RESID 49 (Y): CB 40.490 40.490 41.152 -0.662 RESID 49 (Y): H 8.364 8.364 8.211 0.153 RESID 50 (T): N 117.545 117.545 118.145 -0.600 RESID 50 (T): HA 4.742 4.742 4.494 0.248 RESID 50 (T): CA 59.224 59.224 63.892 -4.668 RESID 50 (T): CB 71.576 71.576 67.828 3.748 RESID 50 (T): H 8.574 8.574 8.426 0.148 RESID 51 (P): HA 4.928 4.928 4.607 0.321 RESID 51 (P): CA 63.206 63.206 63.013 0.194 RESID 51 (P): CB 34.946 34.946 31.195 3.751 RESID 52 (E): N 114.661 114.661 122.315 -7.654 RESID 52 (E): HA 4.468 4.468 3.940 0.528 RESID 52 (E): CA 55.828 55.828 59.027 -3.199 RESID 52 (E): CB 30.239 30.239 29.753 0.486 RESID 52 (E): H 8.351 8.351 8.493 -0.142 RESID 53 (L): N 123.273 123.273 116.518 6.755 RESID 53 (L): HA 5.504 5.504 5.558 -0.054 RESID 53 (L): CA 54.005 54.005 52.185 1.820 RESID 53 (L): CB 44.276 44.276 44.221 0.055 RESID 53 (L): H 7.476 7.476 7.304 0.172 RESID 54 (I): N 121.159 121.159 120.220 0.939 RESID 54 (I): HA 5.238 5.238 5.278 -0.040 RESID 54 (I): CA 59.006 59.006 59.215 -0.209 RESID 54 (I): CB 41.979 41.979 39.246 2.733 RESID 54 (I): H 8.732 8.732 9.330 -0.598 RESID 55 (V): N 123.295 123.295 126.670 -3.375 RESID 55 (V): HA 5.138 5.138 4.936 0.202 RESID 55 (V): CA 61.216 61.216 60.939 0.277 RESID 55 (V): CB 33.376 33.376 31.778 1.598 RESID 55 (V): H 8.456 8.456 8.712 -0.256 RESID 56 (L): N 129.681 129.681 127.308 2.373 RESID 56 (L): HA 4.637 4.637 5.024 -0.387 RESID 56 (L): CA 53.044 53.044 53.346 -0.303 RESID 56 (L): CB 45.712 45.712 46.738 -1.026 RESID 56 (L): H 9.646 9.646 9.270 0.376 RESID 57 (K): N 121.874 121.874 119.932 1.942 RESID 57 (K): HA 4.815 4.815 4.662 0.153 RESID 57 (K): CA 55.095 55.095 54.504 0.591 RESID 57 (K): CB 33.701 33.701 33.919 -0.218 RESID 57 (K): H 9.619 9.619 8.827 0.792 RESID 58 (K): N 124.865 124.865 121.146 3.719 RESID 58 (K): HA 3.714 3.714 4.523 -0.809 RESID 58 (K): CA 57.532 57.532 55.654 1.878 RESID 58 (K): CB 33.246 33.246 33.983 -0.737 RESID 58 (K): H 8.793 8.793 7.907 0.886 RESID 59 (S): N 113.482 113.482 117.992 -4.510 RESID 59 (S): HA 4.084 4.084 4.087 -0.003 RESID 59 (S): CA 61.005 61.005 59.867 1.138 RESID 59 (S): CB 60.917 60.917 62.712 -1.795 RESID 59 (S): H 8.946 8.946 9.123 -0.177 RESID 60 (V): N 123.081 123.081 121.686 1.395 RESID 60 (V): HA 4.448 4.448 4.606 -0.158 RESID 60 (V): CA 59.101 59.101 58.546 0.555 RESID 60 (V): CB 33.818 33.818 35.107 -1.289 RESID 60 (V): H 6.974 6.974 7.636 -0.662 RESID 61 (P): HA 4.405 4.405 4.609 -0.204 RESID 61 (P): CA 64.752 64.752 62.993 1.759 RESID 61 (P): CB 32.273 32.273 31.182 1.091 RESID 62 (A): N 124.881 124.881 126.578 -1.697 RESID 62 (A): HA 5.452 5.452 5.269 0.183 RESID 62 (A): CA 49.746 49.746 50.268 -0.522 RESID 62 (A): CB 22.483 22.483 22.690 -0.207 RESID 62 (A): H 9.244 9.244 9.194 0.050 RESID 63 (R): N 122.869 122.869 122.715 0.154 RESID 63 (R): HA 4.498 4.498 5.445 -0.947 RESID 63 (R): CA 55.022 55.022 53.525 1.497 RESID 63 (R): CB 31.637 31.637 32.697 -1.060 RESID 63 (R): H 8.858 8.858 9.114 -0.256 RESID 64 (I): N 125.797 125.797 125.215 0.582 RESID 64 (I): HA 4.367 4.367 4.322 0.045 RESID 64 (I): CA 60.028 60.028 58.697 1.331 RESID 64 (I): CB 37.499 37.499 37.228 0.271 RESID 64 (I): H 9.033 9.033 8.886 0.147 RESID 65 (V): N 127.998 127.998 128.277 -0.279 RESID 65 (V): HA 4.122 4.122 4.217 -0.095 RESID 65 (V): CA 61.697 61.697 61.468 0.229 RESID 65 (V): CB 32.480 32.480 30.451 2.029 RESID 65 (V): H 8.800 8.800 8.877 -0.077 RESID 66 (F): N 126.431 126.431 128.274 -1.843 RESID 66 (F): HA 5.190 5.190 5.171 0.019 RESID 66 (F): CA 58.012 58.012 57.251 0.761 RESID 66 (F): CB 41.731 41.731 40.196 1.535 RESID 66 (F): H 9.536 9.536 9.409 0.127 RESID 67 (D): N 123.469 123.469 125.215 -1.746 RESID 67 (D): HA 4.986 4.986 5.161 -0.175 RESID 67 (D): CA 52.158 52.158 53.176 -1.018 RESID 67 (D): CB 42.083 42.083 42.785 -0.702 RESID 67 (D): H 8.806 8.806 9.072 -0.266 RESID 68 (R): N 124.864 124.864 128.654 -3.790 RESID 68 (R): HA 4.760 4.760 4.286 0.474 RESID 68 (R): CA 58.018 58.018 56.291 1.727 RESID 68 (R): CB 30.605 30.605 29.687 0.918 RESID 68 (R): H 8.598 8.598 8.073 0.525 RESID 69 (K): N 126.910 126.910 126.856 0.054 RESID 69 (K): HA 4.662 4.662 4.379 0.283 RESID 69 (K): CA 55.222 55.222 56.762 -1.540 RESID 69 (K): CB 34.788 34.788 33.322 1.466 RESID 69 (K): H 8.348 8.348 8.693 -0.345 RESID 70 (D): N 119.420 119.420 119.134 0.286 RESID 70 (D): HA 5.085 5.085 4.951 0.134 RESID 70 (D): CA 49.872 49.872 51.026 -1.154 RESID 70 (D): CB 45.194 45.194 42.651 2.542 RESID 70 (D): H 6.675 6.675 7.860 -1.185 RESID 71 (P): HA 4.589 4.589 4.556 0.033 RESID 71 (P): CA 63.781 63.781 62.324 1.457 RESID 72 (S): N 121.578 121.578 117.591 3.987 RESID 72 (S): HA 4.462 4.462 4.541 -0.079 RESID 72 (S): CA 57.029 57.029 56.794 0.235 RESID 72 (S): CB 63.781 63.781 63.271 0.510 RESID 72 (S): H 8.624 8.624 7.670 0.954 RESID 73 (P): HA 4.348 4.348 4.477 -0.129 RESID 73 (P): CA 64.297 64.297 65.098 -0.801 RESID 74 (C): N 114.456 114.456 115.178 -0.722 RESID 74 (C): HA 4.320 4.320 4.515 -0.195 RESID 74 (C): CA 60.192 60.192 58.508 1.684 RESID 74 (C): CB 27.035 27.035 26.346 0.689 RESID 74 (C): H 8.010 8.010 8.201 -0.191 RESID 75 (L): N 120.476 120.476 118.583 1.893 RESID 75 (L): HA 4.546 4.546 4.485 0.061 RESID 75 (L): CA 53.987 53.987 53.912 0.075 RESID 75 (L): CB 41.083 41.083 42.433 -1.350 RESID 75 (L): H 7.629 7.629 7.351 0.278 RESID 76 (D): N 117.861 117.861 119.419 -1.558 RESID 76 (D): HA 4.466 4.466 4.420 0.046 RESID 76 (D): CB 41.608 41.608 42.104 -0.496 RESID 76 (D): H 7.465 7.465 7.333 0.132 RESID 77 (Q): HA 5.368 5.368 4.877 0.491 RESID 77 (Q): CA 53.830 53.830 54.725 -0.895 RESID 77 (Q): CB 33.290 33.290 31.791 1.499 RESID 78 (I): N 123.134 123.134 124.669 -1.535 RESID 78 (I): HA 4.893 4.893 4.378 0.515 RESID 78 (I): CA 56.862 56.862 59.871 -3.009 RESID 78 (I): CB 42.611 42.611 41.482 1.129 RESID 78 (I): H 9.043 9.043 9.039 0.004 RESID 79 (V): N 125.068 125.068 128.663 -3.595 RESID 79 (V): HA 4.911 4.911 5.387 -0.476 RESID 79 (V): CB 35.336 35.336 35.317 0.019 RESID 79 (V): H 8.911 8.911 8.100 0.811 RESID 80 (F): N 123.479 123.479 128.995 -5.516 RESID 80 (F): HA 5.574 5.574 5.287 0.287 RESID 80 (F): CA 53.684 53.684 55.893 -2.209 RESID 80 (F): CB 39.905 39.905 39.259 0.646 RESID 80 (F): H 8.628 8.628 9.736 -1.108 RESID 81 (P): HA 4.427 4.427 4.391 0.036 RESID 81 (P): CA 65.254 65.254 65.186 0.068 RESID 81 (P): CB 32.319 32.319 31.486 0.833 RESID 82 (D): N 114.119 114.119 116.747 -2.628 RESID 82 (D): HA 4.484 4.484 4.762 -0.278 RESID 82 (D): CA 55.569 55.569 55.553 0.016 RESID 82 (D): CB 41.625 41.625 41.879 -0.254 RESID 82 (D): H 8.692 8.692 8.583 0.109 RESID 83 (F): N 113.198 113.198 118.490 -5.292 RESID 83 (F): HA 4.618 4.618 4.767 -0.149 RESID 83 (F): CA 57.454 57.454 58.780 -1.326 RESID 83 (F): CB 41.445 41.445 41.031 0.414 RESID 83 (F): H 7.434 7.434 7.966 -0.532 RESID 84 (G): N 108.212 108.212 107.971 0.241 RESID 84 (G): CA 46.552 46.552 45.750 0.802 RESID 84 (G): H 7.677 7.677 8.913 -1.236 RESID 85 (V): N 117.875 117.875 124.666 -6.791 RESID 85 (V): HA 4.270 4.270 4.289 -0.019 RESID 85 (V): CA 61.664 61.664 62.349 -0.685 RESID 85 (V): CB 34.286 34.286 31.300 2.986 RESID 85 (V): H 7.075 7.075 7.834 -0.759 RESID 86 (H): N 129.355 129.355 124.398 4.957 RESID 86 (H): HA 5.204 5.204 5.791 -0.587 RESID 86 (H): CA 55.513 55.513 53.453 2.060 RESID 86 (H): CB 31.131 31.131 31.023 0.108 RESID 86 (H): H 8.921 8.921 8.455 0.466 RESID 87 (A): N 126.717 126.717 127.789 -1.072 RESID 87 (A): HA 4.749 4.749 4.642 0.107 RESID 87 (A): CA 50.886 50.886 50.481 0.405 RESID 87 (A): CB 22.088 22.088 22.545 -0.457 RESID 87 (A): H 8.799 8.799 9.202 -0.403 RESID 88 (N): N 119.348 119.348 117.759 1.589 RESID 88 (N): HA 5.125 5.125 5.145 -0.020 RESID 88 (N): CA 51.796 51.796 52.137 -0.341 RESID 88 (N): CB 39.015 39.015 40.450 -1.435 RESID 88 (N): H 8.230 8.230 8.225 0.005 RESID 89 (L): N 122.766 122.766 122.616 0.150 RESID 89 (L): HA 4.440 4.440 4.744 -0.304 RESID 89 (L): CA 50.791 50.791 51.892 -1.101 RESID 89 (L): CB 42.662 42.662 42.288 0.374 RESID 89 (L): H 8.356 8.356 8.834 -0.478 RESID 90 (P): HA 4.434 4.434 4.495 -0.061 RESID 90 (P): CA 61.669 61.669 62.211 -0.542 RESID 91 (M): N 121.751 121.751 125.300 -3.549 RESID 91 (M): HA 4.144 4.144 4.089 0.055 RESID 91 (M): CA 55.460 55.460 55.337 0.124 RESID 91 (M): CB 30.951 30.951 32.367 -1.416 RESID 91 (M): H 8.709 8.709 8.507 0.202 RESID 92 (G): N 112.856 112.856 114.184 -1.328 RESID 92 (G): CA 46.265 46.265 45.043 1.222 RESID 92 (G): H 8.325 8.325 8.692 -0.367 RESID 93 (E): N 116.930 116.930 119.304 -2.374 RESID 93 (E): HA 4.747 4.747 4.712 0.035 RESID 93 (E): CA 54.151 54.151 54.655 -0.504 RESID 93 (E): CB 33.784 33.784 33.071 0.713 RESID 93 (E): H 7.331 7.331 7.890 -0.559 RESID 94 (E): N 119.837 119.837 119.300 0.537 RESID 94 (E): HA 5.103 5.103 5.207 -0.104 RESID 94 (E): CA 55.340 55.340 55.316 0.023 RESID 94 (E): CB 31.196 31.196 31.455 -0.259 RESID 94 (E): H 8.418 8.418 8.656 -0.238 RESID 95 (Y): N 124.949 124.949 126.465 -1.516 RESID 95 (Y): HA 4.637 4.637 4.792 -0.155 RESID 95 (Y): CA 58.125 58.125 57.340 0.785 RESID 95 (Y): CB 43.144 43.144 41.453 1.691 RESID 95 (Y): H 9.059 9.059 9.296 -0.237 RESID 96 (V): N 128.075 128.075 126.469 1.606 RESID 96 (V): HA 4.440 4.440 4.816 -0.376 RESID 96 (V): CA 61.772 61.772 60.589 1.183 RESID 96 (V): CB 32.805 32.805 33.868 -1.063 RESID 96 (V): H 7.795 7.795 8.319 -0.524 RESID 97 (V): N 129.541 129.541 129.572 -0.031 RESID 97 (V): HA 3.917 3.917 4.263 -0.346 RESID 97 (V): CA 61.821 61.821 61.016 0.805 RESID 97 (V): CB 33.313 33.313 32.947 0.366 RESID 97 (V): H 9.110 9.110 8.885 0.225 RESID 98 (E): N 127.575 127.575 129.035 -1.460 RESID 98 (E): HA 5.237 5.237 4.759 0.478 RESID 98 (E): CA 54.576 54.576 56.174 -1.598 RESID 98 (E): CB 30.995 30.995 30.265 0.730 RESID 98 (E): H 8.166 8.166 8.701 -0.535 RESID 99 (I): N 118.374 118.374 122.272 -3.898 RESID 99 (I): HA 4.386 4.386 4.550 -0.164 RESID 99 (I): CA 59.143 59.143 58.768 0.375 RESID 99 (I): CB 43.580 43.580 41.801 1.779 RESID 99 (I): H 7.881 7.881 8.937 -1.056 RESID 100 (T): N 119.619 119.619 117.697 1.922 RESID 100 (T): HA 4.717 4.717 4.829 -0.112 RESID 100 (T): CA 58.983 58.983 59.168 -0.185 RESID 100 (T): CB 69.121 69.121 68.700 0.421 RESID 100 (T): H 8.885 8.885 8.376 0.509 RESID 101 (P): HA 4.620 4.620 4.704 -0.084 RESID 101 (P): CA 62.096 62.096 62.957 -0.861 RESID 101 (P): CB 32.296 32.296 31.677 0.619 RESID 102 (E): N 124.589 124.589 123.626 0.963 RESID 102 (E): HA 4.379 4.379 4.421 -0.042 RESID 102 (E): CA 56.649 56.649 56.422 0.227 RESID 102 (E): CB 30.740 30.740 30.109 0.631 RESID 102 (E): H 8.574 8.574 8.364 0.210 RESID 103 (Q): N 118.304 118.304 117.330 0.974 RESID 103 (Q): HA 4.662 4.662 4.512 0.150 RESID 103 (Q): CA 53.956 53.956 55.383 -1.427 RESID 103 (Q): CB 31.762 31.762 31.995 -0.233 RESID 103 (Q): H 8.518 8.518 7.644 0.874 RESID 104 (A): N 124.603 124.603 126.302 -1.699 RESID 104 (A): HA 4.195 4.195 4.561 -0.366 RESID 104 (A): CA 51.886 51.886 52.292 -0.406 RESID 104 (A): CB 19.377 19.377 19.111 0.266 RESID 104 (A): H 8.575 8.575 8.508 0.067 RESID 105 (G): N 108.486 108.486 112.008 -3.522 RESID 105 (G): CA 44.726 44.726 45.382 -0.655 RESID 105 (G): H 8.710 8.710 8.040 0.670 RESID 106 (E): N 118.462 118.462 120.449 -1.987 RESID 106 (E): HA 5.098 5.098 5.325 -0.227 RESID 106 (E): CA 54.382 54.382 55.794 -1.412 RESID 106 (E): CB 31.878 31.878 31.316 0.562 RESID 106 (E): H 7.620 7.620 8.220 -0.600 RESID 107 (F): N 123.388 123.388 124.964 -1.576 RESID 107 (F): HA 4.999 4.999 5.252 -0.253 RESID 107 (F): CA 56.623 56.623 56.630 -0.007 RESID 107 (F): CB 43.035 43.035 43.379 -0.344 RESID 107 (F): H 9.381 9.381 9.550 -0.169 RESID 108 (S): N 117.621 117.621 114.989 2.632 RESID 108 (S): HA 5.137 5.137 5.417 -0.280 RESID 108 (S): CA 58.465 58.465 57.339 1.126 RESID 108 (S): CB 65.864 65.864 66.493 -0.629 RESID 108 (S): H 8.846 8.846 9.288 -0.442 RESID 109 (F): N 116.119 116.119 114.801 1.318 RESID 109 (F): HA 5.154 5.154 4.826 0.328 RESID 109 (F): CA 55.800 55.800 56.266 -0.466 RESID 109 (F): CB 39.858 39.858 40.980 -1.122 RESID 109 (F): H 7.646 7.646 8.462 -0.816 RESID 110 (A): N 121.615 121.615 122.596 -0.981 RESID 110 (A): HA 5.258 5.258 5.144 0.114 RESID 110 (A): CA 50.940 50.940 51.632 -0.692 RESID 110 (A): CB 24.724 24.724 22.948 1.776 RESID 110 (A): H 8.826 8.826 8.127 0.699 RESID 111 (C): N 114.162 114.162 118.379 -4.217 RESID 111 (C): HA 5.372 5.372 5.101 0.271 RESID 111 (C): CA 55.651 55.651 57.024 -1.373 RESID 111 (C): CB 33.551 33.551 28.887 4.664 RESID 111 (C): H 7.820 7.820 9.081 -1.261 RESID 112 (G): N 108.348 108.348 114.807 -6.459 RESID 112 (G): H 8.277 8.277 8.608 -0.331 RESID 117 (H): N 117.324 117.324 119.017 -1.693 RESID 117 (H): HA 4.540 4.540 5.095 -0.555 RESID 117 (H): CA 56.897 56.897 54.636 2.261 RESID 117 (H): CB 29.675 29.675 32.206 -2.530 RESID 117 (H): H 8.670 8.670 7.980 0.690 RESID 118 (G): N 109.716 109.716 106.882 2.834 RESID 118 (G): CA 43.143 43.143 43.414 -0.271 RESID 118 (G): H 8.350 8.350 8.398 -0.048 RESID 119 (K): N 120.631 120.631 122.719 -2.088 RESID 119 (K): HA 4.949 4.949 5.102 -0.153 RESID 119 (K): CA 55.192 55.192 54.473 0.719 RESID 119 (K): CB 36.931 36.931 36.750 0.181 RESID 119 (K): H 8.561 8.561 8.815 -0.254 RESID 120 (M): N 123.525 123.525 124.481 -0.956 RESID 120 (M): HA 5.565 5.565 5.407 0.158 RESID 120 (M): CA 53.142 53.142 54.465 -1.323 RESID 120 (M): CB 37.448 37.448 37.439 0.009 RESID 120 (M): H 9.329 9.329 9.285 0.044 RESID 121 (I): N 127.707 127.707 126.757 0.950 RESID 121 (I): HA 4.890 4.890 5.026 -0.136 RESID 121 (I): CA 60.048 60.048 60.382 -0.334 RESID 121 (I): CB 39.806 39.806 40.154 -0.348 RESID 121 (I): H 9.471 9.471 9.331 0.140 RESID 122 (V): N 127.738 127.738 128.747 -1.009 RESID 122 (V): HA 4.994 4.994 4.853 0.141 RESID 122 (V): CA 60.618 60.618 61.961 -1.343 RESID 122 (V): CB 33.297 33.297 32.674 0.623 RESID 122 (V): H 9.350 9.350 9.095 0.255 N HA C CA CB H RESID 29 (G): -2.487 ----- ----- 0.263 ----- 0.217 RESID 30 (Q): 0.120 -0.044 ----- -0.283 -1.929 -0.531 RESID 31 (K): -1.190 0.488 ----- -0.259 0.134 -0.031 RESID 32 (A): -5.428 -0.124 ----- 0.352 -1.024 0.093 RESID 33 (Q): 1.300 0.040 ----- -0.014 0.090 0.303 RESID 34 (Q): 0.565 -0.122 ----- -0.072 -1.771 0.503 RESID 35 (K): 3.366 0.177 ----- -0.077 -1.391 -0.150 RESID 36 (N): -1.332 0.076 ----- 0.170 0.352 -0.058 RESID 37 (G): 2.990 ----- ----- -0.352 ----- 0.215 RESID 38 (Y): 0.488 -0.181 ----- 0.116 -0.960 0.043 RESID 39 (Q): 0.811 0.364 ----- -1.463 -1.707 0.434 RESID 40 (E): 2.105 0.202 ----- -0.258 1.530 0.036 RESID 41 (I): 2.352 0.231 ----- -1.320 0.780 0.193 RESID 42 (R): -1.735 0.444 ----- -1.446 1.568 -0.644 RESID 43 (V): -0.965 0.045 ----- -0.800 0.965 0.170 RESID 44 (E): -1.685 0.417 ----- -0.526 1.511 0.100 RESID 45 (V): -2.547 0.395 ----- -0.825 0.034 -0.357 RESID 46 (M): 3.672 -0.017 ----- 1.674 -0.723 0.303 RESID 47 (G): 10.955 ----- ----- 1.352 ----- 1.416 RESID 48 (G): -3.462 ----- ----- -1.671 ----- -1.142 RESID 49 (Y): 0.571 0.125 ----- 0.050 -0.662 0.153 RESID 50 (T): -0.600 0.248 ----- -4.668 3.748 0.148 RESID 51 (P): ----- 0.321 ----- 0.194 3.751 ----- RESID 52 (E): -7.654 0.528 ----- -3.199 0.486 -0.142 RESID 53 (L): 6.755 -0.054 ----- 1.820 0.055 0.172 RESID 54 (I): 0.939 -0.040 ----- -0.209 2.733 -0.598 RESID 55 (V): -3.375 0.202 ----- 0.277 1.598 -0.256 RESID 56 (L): 2.373 -0.387 ----- -0.303 -1.026 0.376 RESID 57 (K): 1.942 0.153 ----- 0.591 -0.218 0.792 RESID 58 (K): 3.719 -0.809 ----- 1.878 -0.737 0.886 RESID 59 (S): -4.510 -0.003 ----- 1.138 -1.795 -0.177 RESID 60 (V): 1.395 -0.158 ----- 0.555 -1.289 -0.662 RESID 61 (P): ----- -0.204 ----- 1.759 1.091 ----- RESID 62 (A): -1.697 0.183 ----- -0.522 -0.207 0.050 RESID 63 (R): 0.154 -0.947 ----- 1.497 -1.060 -0.256 RESID 64 (I): 0.582 0.045 ----- 1.331 0.271 0.147 RESID 65 (V): -0.279 -0.095 ----- 0.229 2.029 -0.077 RESID 66 (F): -1.843 0.019 ----- 0.761 1.535 0.127 RESID 67 (D): -1.746 -0.175 ----- -1.018 -0.702 -0.266 RESID 68 (R): -3.790 0.474 ----- 1.727 0.918 0.525 RESID 69 (K): 0.054 0.283 ----- -1.540 1.466 -0.345 RESID 70 (D): 0.286 0.134 ----- -1.154 2.542 -1.185 RESID 71 (P): ----- 0.033 ----- 1.457 ----- ----- RESID 72 (S): 3.987 -0.079 ----- 0.235 0.510 0.954 RESID 73 (P): ----- -0.129 ----- -0.801 ----- ----- RESID 74 (C): -0.722 -0.195 ----- 1.684 0.689 -0.191 RESID 75 (L): 1.893 0.061 ----- 0.075 -1.350 0.278 RESID 76 (D): -1.558 0.046 ----- ----- -0.496 0.132 RESID 77 (Q): ----- 0.491 ----- -0.895 1.499 ----- RESID 78 (I): -1.535 0.515 ----- -3.009 1.129 0.004 RESID 79 (V): -3.595 -0.476 ----- ----- 0.019 0.811 RESID 80 (F): -5.516 0.287 ----- -2.209 0.646 -1.108 RESID 81 (P): ----- 0.036 ----- 0.068 0.833 ----- RESID 82 (D): -2.628 -0.278 ----- 0.016 -0.254 0.109 RESID 83 (F): -5.292 -0.149 ----- -1.326 0.414 -0.532 RESID 84 (G): 0.241 ----- ----- 0.802 ----- -1.236 RESID 85 (V): -6.791 -0.019 ----- -0.685 2.986 -0.759 RESID 86 (H): 4.957 -0.587 ----- 2.060 0.108 0.466 RESID 87 (A): -1.072 0.107 ----- 0.405 -0.457 -0.403 RESID 88 (N): 1.589 -0.020 ----- -0.341 -1.435 0.005 RESID 89 (L): 0.150 -0.304 ----- -1.101 0.374 -0.478 RESID 90 (P): ----- -0.061 ----- -0.542 ----- ----- RESID 91 (M): -3.549 0.055 ----- 0.124 -1.416 0.202 RESID 92 (G): -1.328 ----- ----- 1.222 ----- -0.367 RESID 93 (E): -2.374 0.035 ----- -0.504 0.713 -0.559 RESID 94 (E): 0.537 -0.104 ----- 0.023 -0.259 -0.238 RESID 95 (Y): -1.516 -0.155 ----- 0.785 1.691 -0.237 RESID 96 (V): 1.606 -0.376 ----- 1.183 -1.063 -0.524 RESID 97 (V): -0.031 -0.346 ----- 0.805 0.366 0.225 RESID 98 (E): -1.460 0.478 ----- -1.598 0.730 -0.535 RESID 99 (I): -3.898 -0.164 ----- 0.375 1.779 -1.056 RESID 100 (T): 1.922 -0.112 ----- -0.185 0.421 0.509 RESID 101 (P): ----- -0.084 ----- -0.861 0.619 ----- RESID 102 (E): 0.963 -0.042 ----- 0.227 0.631 0.210 RESID 103 (Q): 0.974 0.150 ----- -1.427 -0.233 0.874 RESID 104 (A): -1.699 -0.366 ----- -0.406 0.266 0.067 RESID 105 (G): -3.522 ----- ----- -0.655 ----- 0.670 RESID 106 (E): -1.987 -0.227 ----- -1.412 0.562 -0.600 RESID 107 (F): -1.576 -0.253 ----- -0.007 -0.344 -0.169 RESID 108 (S): 2.632 -0.280 ----- 1.126 -0.629 -0.442 RESID 109 (F): 1.318 0.328 ----- -0.466 -1.122 -0.816 RESID 110 (A): -0.981 0.114 ----- -0.692 1.776 0.699 RESID 111 (C): -4.217 0.271 ----- -1.373 4.664 -1.261 RESID 112 (G): -6.459 ----- ----- ----- ----- -0.331 RESID 117 (H): -1.693 -0.555 ----- 2.261 -2.530 0.690 RESID 118 (G): 2.834 ----- ----- -0.271 ----- -0.048 RESID 119 (K): -2.088 -0.153 ----- 0.719 0.181 -0.254 RESID 120 (M): -0.956 0.158 ----- -1.323 0.009 0.044 RESID 121 (I): 0.950 -0.136 ----- -0.334 -0.348 0.140 RESID 122 (V): -1.009 0.141 ----- -1.343 0.623 0.255 DATA CS_STAT_INFO N RMS: 3.010 ppm Count: 83 Average Difference: 0.495 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 97 Average Difference: -0.018 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 87 Average Difference: 0.142 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 78 Average Difference: -0.311 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 83 Average Difference: 0.043 +/- 0.538 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 117.683 2.283 RESID 28 (M): H 8.438 8.438 7.928 0.510 RESID 29 (G): N 109.326 109.326 107.395 1.931 RESID 29 (G): CA 44.803 44.803 44.498 0.305 RESID 29 (G): H 8.343 8.343 7.999 0.344 RESID 30 (Q): N 121.171 121.171 120.274 0.897 RESID 30 (Q): HA 4.548 4.548 4.599 -0.051 RESID 30 (Q): CA 54.981 54.981 54.780 0.201 RESID 30 (Q): CB 30.824 30.824 32.754 -1.930 RESID 30 (Q): H 8.174 8.174 8.759 -0.585 RESID 31 (K): N 125.160 125.160 125.621 -0.461 RESID 31 (K): HA 4.829 4.829 4.324 0.505 RESID 31 (K): CA 55.952 55.952 55.943 0.009 RESID 31 (K): CB 33.322 33.322 33.443 -0.121 RESID 31 (K): H 8.713 8.713 8.748 -0.035 RESID 32 (A): N 123.842 123.842 129.206 -5.364 RESID 32 (A): HA 4.125 4.125 4.262 -0.137 RESID 32 (A): CA 52.301 52.301 51.915 0.386 RESID 32 (A): CB 18.956 18.956 20.106 -1.150 RESID 32 (A): H 8.152 8.152 7.957 0.195 RESID 33 (Q): N 121.807 121.807 120.332 1.475 RESID 33 (Q): HA 4.380 4.380 4.362 0.018 RESID 33 (Q): CA 55.299 55.299 55.157 0.142 RESID 33 (Q): CB 29.835 29.835 29.699 0.136 RESID 33 (Q): H 8.808 8.808 8.479 0.329 RESID 34 (Q): N 124.320 124.320 124.168 0.152 RESID 34 (Q): HA 4.212 4.212 4.349 -0.137 RESID 34 (Q): CA 55.368 55.368 55.626 -0.258 RESID 34 (Q): CB 27.615 27.615 29.410 -1.795 RESID 34 (Q): H 9.025 9.025 8.526 0.499 RESID 35 (K): N 126.662 126.662 123.703 2.959 RESID 35 (K): HA 4.441 4.441 4.265 0.176 RESID 35 (K): CA 54.126 54.126 54.253 -0.127 RESID 35 (K): CB 31.475 31.475 32.737 -1.262 RESID 35 (K): H 8.479 8.479 8.580 -0.101 RESID 36 (N): N 118.026 118.026 118.809 -0.783 RESID 36 (N): HA 4.611 4.611 4.560 0.051 RESID 36 (N): CA 53.478 53.478 53.795 -0.317 RESID 36 (N): CB 36.839 36.839 37.083 -0.244 RESID 36 (N): H 8.062 8.062 8.214 -0.152 RESID 37 (G): N 111.719 111.719 107.478 4.241 RESID 37 (G): CA 45.230 45.230 45.515 -0.285 RESID 37 (G): H 8.285 8.285 8.121 0.164 RESID 38 (Y): N 114.733 114.733 113.946 0.787 RESID 38 (Y): HA 5.107 5.107 5.260 -0.153 RESID 38 (Y): CA 55.398 55.398 55.215 0.183 RESID 38 (Y): CB 39.246 39.246 40.160 -0.914 RESID 38 (Y): H 7.158 7.158 7.140 0.018 RESID 39 (Q): N 117.964 117.964 117.284 0.680 RESID 39 (Q): HA 5.472 5.472 5.117 0.355 RESID 39 (Q): CA 52.396 52.396 53.805 -1.409 RESID 39 (Q): CB 30.812 30.812 32.434 -1.622 RESID 39 (Q): H 9.401 9.401 9.032 0.369 RESID 40 (E): N 123.527 123.527 121.451 2.076 RESID 40 (E): HA 5.809 5.809 5.581 0.228 RESID 40 (E): CA 54.574 54.574 54.806 -0.232 RESID 40 (E): CB 35.999 35.999 34.449 1.550 RESID 40 (E): H 9.027 9.027 8.901 0.126 RESID 41 (I): N 124.884 124.884 122.729 2.155 RESID 41 (I): HA 4.686 4.686 4.514 0.172 RESID 41 (I): CA 59.126 59.126 60.396 -1.270 RESID 41 (I): CB 42.658 42.658 42.099 0.559 RESID 41 (I): H 8.503 8.503 8.288 0.215 RESID 42 (R): N 127.316 127.316 128.972 -1.656 RESID 42 (R): HA 5.136 5.136 4.556 0.580 RESID 42 (R): CA 54.461 54.461 55.955 -1.494 RESID 42 (R): CB 32.141 32.141 30.648 1.492 RESID 42 (R): H 7.942 7.942 8.614 -0.672 RESID 43 (V): N 126.060 126.060 128.631 -2.571 RESID 43 (V): HA 4.357 4.357 4.215 0.142 RESID 43 (V): CA 61.020 61.020 60.201 0.819 RESID 43 (V): CB 34.375 34.375 32.152 2.223 RESID 43 (V): H 9.158 9.158 9.044 0.114 RESID 44 (E): N 127.592 127.592 129.038 -1.446 RESID 44 (E): HA 4.782 4.782 4.367 0.415 RESID 44 (E): CA 55.944 55.944 56.548 -0.604 RESID 44 (E): CB 31.779 31.779 30.193 1.586 RESID 44 (E): H 9.086 9.086 8.924 0.162 RESID 45 (V): N 126.323 126.323 128.995 -2.672 RESID 45 (V): HA 4.910 4.910 4.513 0.397 RESID 45 (V): CA 61.122 61.122 61.932 -0.810 RESID 45 (V): CB 31.501 31.501 31.453 0.048 RESID 45 (V): H 8.617 8.617 9.008 -0.391 RESID 46 (M): N 127.658 127.658 124.740 2.918 RESID 46 (M): HA 4.755 4.755 4.721 0.034 RESID 46 (M): CA 55.999 55.999 54.455 1.544 RESID 46 (M): CB 32.530 32.530 33.334 -0.804 RESID 46 (M): H 8.319 8.319 7.879 0.440 RESID 47 (G): N 119.231 119.231 107.996 11.235 RESID 47 (G): CA 46.863 46.863 44.960 1.903 RESID 47 (G): H 10.065 10.065 8.630 1.435 RESID 48 (G): N 102.924 102.924 105.986 -3.062 RESID 48 (G): CA 43.176 43.176 45.069 -1.893 RESID 48 (G): H 6.639 6.639 7.717 -1.078 RESID 49 (Y): N 120.115 120.115 119.466 0.649 RESID 49 (Y): HA 5.267 5.267 5.116 0.151 RESID 49 (Y): CA 56.991 56.991 57.198 -0.207 RESID 49 (Y): CB 40.490 40.490 40.544 -0.054 RESID 49 (Y): H 8.364 8.364 8.239 0.125 RESID 50 (T): N 117.545 117.545 118.737 -1.192 RESID 50 (T): HA 4.742 4.742 4.428 0.314 RESID 50 (T): CA 59.224 59.224 64.821 -5.597 RESID 50 (T): CB 71.576 71.576 68.121 3.455 RESID 50 (T): H 8.574 8.574 8.351 0.223 RESID 51 (P): HA 4.928 4.928 4.913 0.015 RESID 51 (P): CA 63.206 63.206 62.794 0.412 RESID 51 (P): CB 34.946 34.946 31.595 3.351 RESID 52 (E): N 114.661 114.661 122.207 -7.546 RESID 52 (E): HA 4.468 4.468 3.953 0.515 RESID 52 (E): CA 55.828 55.828 58.914 -3.086 RESID 52 (E): CB 30.239 30.239 29.859 0.380 RESID 52 (E): H 8.351 8.351 8.406 -0.055 RESID 53 (L): N 123.273 123.273 116.273 7.000 RESID 53 (L): HA 5.504 5.504 5.482 0.022 RESID 53 (L): CA 54.005 54.005 52.737 1.268 RESID 53 (L): CB 44.276 44.276 44.025 0.251 RESID 53 (L): H 7.476 7.476 7.560 -0.084 RESID 54 (I): N 121.159 121.159 119.810 1.349 RESID 54 (I): HA 5.238 5.238 5.374 -0.136 RESID 54 (I): CA 59.006 59.006 59.121 -0.115 RESID 54 (I): CB 41.979 41.979 39.394 2.585 RESID 54 (I): H 8.732 8.732 9.295 -0.563 RESID 55 (V): N 123.295 123.295 126.632 -3.337 RESID 55 (V): HA 5.138 5.138 4.833 0.305 RESID 55 (V): CA 61.216 61.216 62.003 -0.787 RESID 55 (V): CB 33.376 33.376 32.519 0.857 RESID 55 (V): H 8.456 8.456 8.475 -0.019 RESID 56 (L): N 129.681 129.681 128.572 1.109 RESID 56 (L): HA 4.637 4.637 5.096 -0.459 RESID 56 (L): CA 53.044 53.044 52.311 0.733 RESID 56 (L): CB 45.712 45.712 46.438 -0.726 RESID 56 (L): H 9.646 9.646 9.260 0.386 RESID 57 (K): N 121.874 121.874 120.333 1.541 RESID 57 (K): HA 4.815 4.815 4.746 0.069 RESID 57 (K): CA 55.095 55.095 55.563 -0.468 RESID 57 (K): CB 33.701 33.701 34.270 -0.569 RESID 57 (K): H 9.619 9.619 8.680 0.939 RESID 58 (K): N 124.865 124.865 121.413 3.452 RESID 58 (K): HA 3.714 3.714 4.575 -0.861 RESID 58 (K): CA 57.532 57.532 55.651 1.881 RESID 58 (K): CB 33.246 33.246 33.780 -0.534 RESID 58 (K): H 8.793 8.793 7.907 0.886 RESID 59 (S): N 113.482 113.482 117.908 -4.426 RESID 59 (S): HA 4.084 4.084 4.089 -0.005 RESID 59 (S): CA 61.005 61.005 59.805 1.200 RESID 59 (S): CB 60.917 60.917 62.618 -1.701 RESID 59 (S): H 8.946 8.946 9.068 -0.122 RESID 60 (V): N 123.081 123.081 120.928 2.153 RESID 60 (V): HA 4.448 4.448 4.585 -0.137 RESID 60 (V): CA 59.101 59.101 58.494 0.607 RESID 60 (V): CB 33.818 33.818 34.754 -0.936 RESID 60 (V): H 6.974 6.974 7.464 -0.490 RESID 61 (P): HA 4.405 4.405 4.599 -0.194 RESID 61 (P): CA 64.752 64.752 63.029 1.724 RESID 61 (P): CB 32.273 32.273 31.182 1.091 RESID 62 (A): N 124.881 124.881 126.818 -1.937 RESID 62 (A): HA 5.452 5.452 5.290 0.162 RESID 62 (A): CA 49.746 49.746 50.259 -0.513 RESID 62 (A): CB 22.483 22.483 22.631 -0.148 RESID 62 (A): H 9.244 9.244 9.237 0.007 RESID 63 (R): N 122.869 122.869 122.904 -0.035 RESID 63 (R): HA 4.498 4.498 5.426 -0.928 RESID 63 (R): CA 55.022 55.022 53.479 1.543 RESID 63 (R): CB 31.637 31.637 32.586 -0.949 RESID 63 (R): H 8.858 8.858 9.112 -0.254 RESID 64 (I): N 125.797 125.797 125.152 0.645 RESID 64 (I): HA 4.367 4.367 4.341 0.026 RESID 64 (I): CA 60.028 60.028 58.605 1.423 RESID 64 (I): CB 37.499 37.499 37.247 0.252 RESID 64 (I): H 9.033 9.033 8.904 0.129 RESID 65 (V): N 127.998 127.998 128.418 -0.420 RESID 65 (V): HA 4.122 4.122 4.219 -0.097 RESID 65 (V): CA 61.697 61.697 61.016 0.681 RESID 65 (V): CB 32.480 32.480 30.258 2.223 RESID 65 (V): H 8.800 8.800 8.888 -0.088 RESID 66 (F): N 126.431 126.431 128.456 -2.025 RESID 66 (F): HA 5.190 5.190 5.145 0.045 RESID 66 (F): CA 58.012 58.012 57.015 0.997 RESID 66 (F): CB 41.731 41.731 40.001 1.730 RESID 66 (F): H 9.536 9.536 9.424 0.112 RESID 67 (D): N 123.469 123.469 125.070 -1.601 RESID 67 (D): HA 4.986 4.986 5.124 -0.138 RESID 67 (D): CA 52.158 52.158 52.862 -0.704 RESID 67 (D): CB 42.083 42.083 42.145 -0.062 RESID 67 (D): H 8.806 8.806 9.098 -0.291 RESID 68 (R): N 124.864 124.864 128.491 -3.627 RESID 68 (R): HA 4.760 4.760 4.309 0.451 RESID 68 (R): CA 58.018 58.018 56.717 1.302 RESID 68 (R): CB 30.605 30.605 29.704 0.901 RESID 68 (R): H 8.598 8.598 8.095 0.503 RESID 69 (K): N 126.910 126.910 126.816 0.094 RESID 69 (K): HA 4.662 4.662 4.319 0.343 RESID 69 (K): CA 55.222 55.222 57.232 -2.010 RESID 69 (K): CB 34.788 34.788 33.286 1.502 RESID 69 (K): H 8.348 8.348 8.781 -0.433 RESID 70 (D): N 119.420 119.420 119.433 -0.013 RESID 70 (D): HA 5.085 5.085 4.923 0.162 RESID 70 (D): CA 49.872 49.872 51.147 -1.274 RESID 70 (D): CB 45.194 45.194 42.360 2.834 RESID 70 (D): H 6.675 6.675 7.881 -1.206 RESID 71 (P): HA 4.589 4.589 4.489 0.100 RESID 71 (P): CA 63.781 63.781 62.429 1.352 RESID 72 (S): N 121.578 121.578 116.680 4.898 RESID 72 (S): HA 4.462 4.462 4.485 -0.023 RESID 72 (S): CA 57.029 57.029 55.518 1.511 RESID 72 (S): CB 63.781 63.781 64.472 -0.691 RESID 72 (S): H 8.624 8.624 7.568 1.056 RESID 73 (P): HA 4.348 4.348 4.407 -0.059 RESID 73 (P): CA 64.297 64.297 64.703 -0.406 RESID 74 (C): N 114.456 114.456 116.057 -1.601 RESID 74 (C): HA 4.320 4.320 4.375 -0.055 RESID 74 (C): CA 60.192 60.192 60.140 0.052 RESID 74 (C): CB 27.035 27.035 27.183 -0.148 RESID 74 (C): H 8.010 8.010 7.657 0.353 RESID 75 (L): N 120.476 120.476 117.694 2.782 RESID 75 (L): HA 4.546 4.546 4.406 0.140 RESID 75 (L): CA 53.987 53.987 53.862 0.125 RESID 75 (L): CB 41.083 41.083 42.272 -1.189 RESID 75 (L): H 7.629 7.629 7.414 0.215 RESID 76 (D): N 117.861 117.861 119.211 -1.350 RESID 76 (D): HA 4.466 4.466 4.416 0.050 RESID 76 (D): CB 41.608 41.608 42.163 -0.555 RESID 76 (D): H 7.465 7.465 7.500 -0.035 RESID 77 (Q): HA 5.368 5.368 4.613 0.755 RESID 77 (Q): CA 53.830 53.830 54.857 -1.027 RESID 77 (Q): CB 33.290 33.290 33.377 -0.087 RESID 78 (I): N 123.134 123.134 119.747 3.387 RESID 78 (I): HA 4.893 4.893 4.417 0.476 RESID 78 (I): CA 56.862 56.862 60.452 -3.590 RESID 78 (I): CB 42.611 42.611 42.117 0.494 RESID 78 (I): H 9.043 9.043 8.989 0.054 RESID 79 (V): N 125.068 125.068 128.578 -3.510 RESID 79 (V): HA 4.911 4.911 5.362 -0.451 RESID 79 (V): CB 35.336 35.336 35.157 0.179 RESID 79 (V): H 8.911 8.911 8.098 0.813 RESID 80 (F): N 123.479 123.479 128.909 -5.430 RESID 80 (F): HA 5.574 5.574 5.264 0.310 RESID 80 (F): CA 53.684 53.684 55.895 -2.211 RESID 80 (F): CB 39.905 39.905 39.423 0.482 RESID 80 (F): H 8.628 8.628 9.704 -1.076 RESID 81 (P): HA 4.427 4.427 4.398 0.029 RESID 81 (P): CA 65.254 65.254 65.201 0.053 RESID 81 (P): CB 32.319 32.319 31.514 0.805 RESID 82 (D): N 114.119 114.119 116.778 -2.659 RESID 82 (D): HA 4.484 4.484 4.789 -0.305 RESID 82 (D): CA 55.569 55.569 55.465 0.103 RESID 82 (D): CB 41.625 41.625 41.757 -0.132 RESID 82 (D): H 8.692 8.692 8.660 0.032 RESID 83 (F): N 113.198 113.198 118.443 -5.245 RESID 83 (F): HA 4.618 4.618 4.767 -0.149 RESID 83 (F): CA 57.454 57.454 58.754 -1.300 RESID 83 (F): CB 41.445 41.445 40.998 0.447 RESID 83 (F): H 7.434 7.434 7.942 -0.508 RESID 84 (G): N 108.212 108.212 108.165 0.047 RESID 84 (G): CA 46.552 46.552 45.636 0.916 RESID 84 (G): H 7.677 7.677 8.905 -1.228 RESID 85 (V): N 117.875 117.875 124.469 -6.594 RESID 85 (V): HA 4.270 4.270 4.281 -0.011 RESID 85 (V): CA 61.664 61.664 63.358 -1.694 RESID 85 (V): CB 34.286 34.286 31.623 2.663 RESID 85 (V): H 7.075 7.075 7.875 -0.800 RESID 86 (H): N 129.355 129.355 124.159 5.196 RESID 86 (H): HA 5.204 5.204 5.770 -0.566 RESID 86 (H): CA 55.513 55.513 53.666 1.847 RESID 86 (H): CB 31.131 31.131 31.019 0.112 RESID 86 (H): H 8.921 8.921 8.484 0.437 RESID 87 (A): N 126.717 126.717 127.956 -1.239 RESID 87 (A): HA 4.749 4.749 4.660 0.089 RESID 87 (A): CA 50.886 50.886 50.314 0.572 RESID 87 (A): CB 22.088 22.088 22.525 -0.437 RESID 87 (A): H 8.799 8.799 9.227 -0.428 RESID 88 (N): N 119.348 119.348 117.474 1.874 RESID 88 (N): HA 5.125 5.125 4.694 0.431 RESID 88 (N): CA 51.796 51.796 51.886 -0.090 RESID 88 (N): CB 39.015 39.015 40.054 -1.039 RESID 88 (N): H 8.230 8.230 8.192 0.038 RESID 89 (L): N 122.766 122.766 120.825 1.941 RESID 89 (L): HA 4.440 4.440 4.734 -0.294 RESID 89 (L): CA 50.791 50.791 51.824 -1.033 RESID 89 (L): CB 42.662 42.662 42.775 -0.113 RESID 89 (L): H 8.356 8.356 8.663 -0.307 RESID 90 (P): HA 4.434 4.434 4.553 -0.119 RESID 90 (P): CA 61.669 61.669 62.101 -0.432 RESID 91 (M): N 121.751 121.751 125.640 -3.889 RESID 91 (M): HA 4.144 4.144 4.073 0.071 RESID 91 (M): CA 55.460 55.460 55.367 0.093 RESID 91 (M): CB 30.951 30.951 32.261 -1.310 RESID 91 (M): H 8.709 8.709 8.592 0.117 RESID 92 (G): N 112.856 112.856 113.973 -1.117 RESID 92 (G): CA 46.265 46.265 44.997 1.268 RESID 92 (G): H 8.325 8.325 8.690 -0.365 RESID 93 (E): N 116.930 116.930 119.212 -2.282 RESID 93 (E): HA 4.747 4.747 4.648 0.099 RESID 93 (E): CA 54.151 54.151 54.277 -0.126 RESID 93 (E): CB 33.784 33.784 33.291 0.493 RESID 93 (E): H 7.331 7.331 8.000 -0.669 RESID 94 (E): N 119.837 119.837 119.312 0.525 RESID 94 (E): HA 5.103 5.103 5.248 -0.145 RESID 94 (E): CA 55.340 55.340 55.446 -0.106 RESID 94 (E): CB 31.196 31.196 31.618 -0.422 RESID 94 (E): H 8.418 8.418 8.645 -0.227 RESID 95 (Y): N 124.949 124.949 125.564 -0.615 RESID 95 (Y): HA 4.637 4.637 4.796 -0.159 RESID 95 (Y): CA 58.125 58.125 57.263 0.862 RESID 95 (Y): CB 43.144 43.144 41.550 1.594 RESID 95 (Y): H 9.059 9.059 9.272 -0.213 RESID 96 (V): N 128.075 128.075 127.191 0.884 RESID 96 (V): HA 4.440 4.440 4.816 -0.376 RESID 96 (V): CA 61.772 61.772 60.278 1.494 RESID 96 (V): CB 32.805 32.805 33.829 -1.024 RESID 96 (V): H 7.795 7.795 8.304 -0.509 RESID 97 (V): N 129.541 129.541 129.013 0.528 RESID 97 (V): HA 3.917 3.917 4.262 -0.345 RESID 97 (V): CA 61.821 61.821 61.207 0.614 RESID 97 (V): CB 33.313 33.313 33.416 -0.103 RESID 97 (V): H 9.110 9.110 8.899 0.211 RESID 98 (E): N 127.575 127.575 129.173 -1.598 RESID 98 (E): HA 5.237 5.237 4.686 0.551 RESID 98 (E): CA 54.576 54.576 56.199 -1.623 RESID 98 (E): CB 30.995 30.995 30.226 0.770 RESID 98 (E): H 8.166 8.166 8.719 -0.553 RESID 99 (I): N 118.374 118.374 122.090 -3.716 RESID 99 (I): HA 4.386 4.386 4.579 -0.193 RESID 99 (I): CA 59.143 59.143 58.770 0.373 RESID 99 (I): CB 43.580 43.580 41.812 1.768 RESID 99 (I): H 7.881 7.881 8.939 -1.058 RESID 100 (T): N 119.619 119.619 117.527 2.092 RESID 100 (T): HA 4.717 4.717 4.844 -0.127 RESID 100 (T): CA 58.983 58.983 59.192 -0.209 RESID 100 (T): CB 69.121 69.121 68.736 0.385 RESID 100 (T): H 8.885 8.885 8.388 0.497 RESID 101 (P): HA 4.620 4.620 4.708 -0.088 RESID 101 (P): CA 62.096 62.096 62.993 -0.897 RESID 101 (P): CB 32.296 32.296 31.715 0.581 RESID 102 (E): N 124.589 124.589 124.062 0.527 RESID 102 (E): HA 4.379 4.379 4.331 0.048 RESID 102 (E): CA 56.649 56.649 57.562 -0.913 RESID 102 (E): CB 30.740 30.740 30.434 0.306 RESID 102 (E): H 8.574 8.574 8.328 0.246 RESID 103 (Q): N 118.304 118.304 117.210 1.094 RESID 103 (Q): HA 4.662 4.662 4.602 0.060 RESID 103 (Q): CA 53.956 53.956 54.740 -0.784 RESID 103 (Q): CB 31.762 31.762 32.058 -0.296 RESID 103 (Q): H 8.518 8.518 7.715 0.803 RESID 104 (A): N 124.603 124.603 126.445 -1.842 RESID 104 (A): HA 4.195 4.195 4.600 -0.405 RESID 104 (A): CA 51.886 51.886 51.998 -0.112 RESID 104 (A): CB 19.377 19.377 19.342 0.035 RESID 104 (A): H 8.575 8.575 8.525 0.050 RESID 105 (G): N 108.486 108.486 111.751 -3.265 RESID 105 (G): CA 44.726 44.726 45.398 -0.672 RESID 105 (G): H 8.710 8.710 8.058 0.652 RESID 106 (E): N 118.462 118.462 120.472 -2.010 RESID 106 (E): HA 5.098 5.098 5.219 -0.121 RESID 106 (E): CA 54.382 54.382 55.695 -1.313 RESID 106 (E): CB 31.878 31.878 31.192 0.686 RESID 106 (E): H 7.620 7.620 8.195 -0.575 RESID 107 (F): N 123.388 123.388 125.667 -2.279 RESID 107 (F): HA 4.999 4.999 5.055 -0.056 RESID 107 (F): CA 56.623 56.623 57.085 -0.462 RESID 107 (F): CB 43.035 43.035 43.931 -0.896 RESID 107 (F): H 9.381 9.381 9.605 -0.224 RESID 108 (S): N 117.621 117.621 114.538 3.083 RESID 108 (S): HA 5.137 5.137 5.285 -0.148 RESID 108 (S): CA 58.465 58.465 57.588 0.877 RESID 108 (S): CB 65.864 65.864 66.568 -0.704 RESID 108 (S): H 8.846 8.846 9.245 -0.399 RESID 109 (F): N 116.119 116.119 117.472 -1.353 RESID 109 (F): HA 5.154 5.154 4.789 0.365 RESID 109 (F): CA 55.800 55.800 55.591 0.209 RESID 109 (F): CB 39.858 39.858 41.035 -1.177 RESID 109 (F): H 7.646 7.646 8.359 -0.713 RESID 110 (A): N 121.615 121.615 122.437 -0.822 RESID 110 (A): HA 5.258 5.258 4.919 0.339 RESID 110 (A): CA 50.940 50.940 51.755 -0.815 RESID 110 (A): CB 24.724 24.724 22.680 2.044 RESID 110 (A): H 8.826 8.826 8.118 0.708 RESID 111 (C): N 114.162 114.162 118.587 -4.425 RESID 111 (C): HA 5.372 5.372 4.789 0.583 RESID 111 (C): CA 55.651 55.651 58.423 -2.772 RESID 111 (C): CB 33.551 33.551 28.475 5.076 RESID 111 (C): H 7.820 7.820 8.926 -1.106 RESID 112 (G): N 108.348 108.348 116.625 -8.277 RESID 112 (G): H 8.277 8.277 8.311 -0.034 RESID 117 (H): N 117.324 117.324 119.131 -1.807 RESID 117 (H): HA 4.540 4.540 5.105 -0.565 RESID 117 (H): CA 56.897 56.897 54.751 2.146 RESID 117 (H): CB 29.675 29.675 32.220 -2.545 RESID 117 (H): H 8.670 8.670 7.994 0.676 RESID 118 (G): N 109.716 109.716 106.136 3.580 RESID 118 (G): CA 43.143 43.143 43.411 -0.268 RESID 118 (G): H 8.350 8.350 8.375 -0.025 RESID 119 (K): N 120.631 120.631 122.730 -2.099 RESID 119 (K): HA 4.949 4.949 5.099 -0.150 RESID 119 (K): CA 55.192 55.192 54.458 0.734 RESID 119 (K): CB 36.931 36.931 36.995 -0.064 RESID 119 (K): H 8.561 8.561 8.778 -0.217 RESID 120 (M): N 123.525 123.525 124.042 -0.517 RESID 120 (M): HA 5.565 5.565 5.455 0.110 RESID 120 (M): CA 53.142 53.142 54.508 -1.367 RESID 120 (M): CB 37.448 37.448 37.498 -0.050 RESID 120 (M): H 9.329 9.329 9.388 -0.059 RESID 121 (I): N 127.707 127.707 126.964 0.743 RESID 121 (I): HA 4.890 4.890 5.026 -0.136 RESID 121 (I): CA 60.048 60.048 60.312 -0.264 RESID 121 (I): CB 39.806 39.806 40.031 -0.225 RESID 121 (I): H 9.471 9.471 9.376 0.095 RESID 122 (V): N 127.738 127.738 128.371 -0.633 RESID 122 (V): HA 4.994 4.994 5.048 -0.054 RESID 122 (V): CA 60.618 60.618 60.631 -0.013 RESID 122 (V): CB 33.297 33.297 31.711 1.586 RESID 122 (V): H 9.350 9.350 8.929 0.421 N HA C CA CB H RESID 29 (G): 1.931 ----- ----- 0.305 ----- 0.344 RESID 30 (Q): 0.897 -0.051 ----- 0.201 -1.930 -0.585 RESID 31 (K): -0.461 0.505 ----- 0.009 -0.121 -0.035 RESID 32 (A): -5.364 -0.137 ----- 0.386 -1.150 0.195 RESID 33 (Q): 1.475 0.018 ----- 0.142 0.136 0.329 RESID 34 (Q): 0.152 -0.137 ----- -0.258 -1.795 0.499 RESID 35 (K): 2.959 0.176 ----- -0.127 -1.262 -0.101 RESID 36 (N): -0.783 0.051 ----- -0.317 -0.244 -0.152 RESID 37 (G): 4.241 ----- ----- -0.285 ----- 0.164 RESID 38 (Y): 0.787 -0.153 ----- 0.183 -0.914 0.018 RESID 39 (Q): 0.680 0.355 ----- -1.409 -1.622 0.369 RESID 40 (E): 2.076 0.228 ----- -0.232 1.550 0.126 RESID 41 (I): 2.155 0.172 ----- -1.270 0.559 0.215 RESID 42 (R): -1.656 0.580 ----- -1.494 1.492 -0.672 RESID 43 (V): -2.571 0.142 ----- 0.819 2.223 0.114 RESID 44 (E): -1.446 0.415 ----- -0.604 1.586 0.162 RESID 45 (V): -2.672 0.397 ----- -0.810 0.048 -0.391 RESID 46 (M): 2.918 0.034 ----- 1.544 -0.804 0.440 RESID 47 (G): 11.235 ----- ----- 1.903 ----- 1.435 RESID 48 (G): -3.062 ----- ----- -1.893 ----- -1.078 RESID 49 (Y): 0.649 0.151 ----- -0.207 -0.054 0.125 RESID 50 (T): -1.192 0.314 ----- -5.597 3.455 0.223 RESID 51 (P): ----- 0.015 ----- 0.412 3.351 ----- RESID 52 (E): -7.546 0.515 ----- -3.086 0.380 -0.055 RESID 53 (L): 7.000 0.022 ----- 1.268 0.251 -0.084 RESID 54 (I): 1.349 -0.136 ----- -0.115 2.585 -0.563 RESID 55 (V): -3.337 0.305 ----- -0.787 0.857 -0.019 RESID 56 (L): 1.109 -0.459 ----- 0.733 -0.726 0.386 RESID 57 (K): 1.541 0.069 ----- -0.468 -0.569 0.939 RESID 58 (K): 3.452 -0.861 ----- 1.881 -0.534 0.886 RESID 59 (S): -4.426 -0.005 ----- 1.200 -1.701 -0.122 RESID 60 (V): 2.153 -0.137 ----- 0.607 -0.936 -0.490 RESID 61 (P): ----- -0.194 ----- 1.724 1.091 ----- RESID 62 (A): -1.937 0.162 ----- -0.513 -0.148 0.007 RESID 63 (R): -0.035 -0.928 ----- 1.543 -0.949 -0.254 RESID 64 (I): 0.645 0.026 ----- 1.423 0.252 0.129 RESID 65 (V): -0.420 -0.097 ----- 0.681 2.223 -0.088 RESID 66 (F): -2.025 0.045 ----- 0.997 1.730 0.112 RESID 67 (D): -1.601 -0.138 ----- -0.704 -0.062 -0.291 RESID 68 (R): -3.627 0.451 ----- 1.302 0.901 0.503 RESID 69 (K): 0.094 0.343 ----- -2.010 1.502 -0.433 RESID 70 (D): -0.013 0.162 ----- -1.274 2.834 -1.206 RESID 71 (P): ----- 0.100 ----- 1.352 ----- ----- RESID 72 (S): 4.898 -0.023 ----- 1.511 -0.691 1.056 RESID 73 (P): ----- -0.059 ----- -0.406 ----- ----- RESID 74 (C): -1.601 -0.055 ----- 0.052 -0.148 0.353 RESID 75 (L): 2.782 0.140 ----- 0.125 -1.189 0.215 RESID 76 (D): -1.350 0.050 ----- ----- -0.555 -0.035 RESID 77 (Q): ----- 0.755 ----- -1.027 -0.087 ----- RESID 78 (I): 3.387 0.476 ----- -3.590 0.494 0.054 RESID 79 (V): -3.510 -0.451 ----- ----- 0.179 0.813 RESID 80 (F): -5.430 0.310 ----- -2.211 0.482 -1.076 RESID 81 (P): ----- 0.029 ----- 0.053 0.805 ----- RESID 82 (D): -2.659 -0.305 ----- 0.103 -0.132 0.032 RESID 83 (F): -5.245 -0.149 ----- -1.300 0.447 -0.508 RESID 84 (G): 0.047 ----- ----- 0.916 ----- -1.228 RESID 85 (V): -6.594 -0.011 ----- -1.694 2.663 -0.800 RESID 86 (H): 5.196 -0.566 ----- 1.847 0.112 0.437 RESID 87 (A): -1.239 0.089 ----- 0.572 -0.437 -0.428 RESID 88 (N): 1.874 0.431 ----- -0.090 -1.039 0.038 RESID 89 (L): 1.941 -0.294 ----- -1.033 -0.113 -0.307 RESID 90 (P): ----- -0.119 ----- -0.432 ----- ----- RESID 91 (M): -3.889 0.071 ----- 0.093 -1.310 0.117 RESID 92 (G): -1.117 ----- ----- 1.268 ----- -0.365 RESID 93 (E): -2.282 0.099 ----- -0.126 0.493 -0.669 RESID 94 (E): 0.525 -0.145 ----- -0.106 -0.422 -0.227 RESID 95 (Y): -0.615 -0.159 ----- 0.862 1.594 -0.213 RESID 96 (V): 0.884 -0.376 ----- 1.494 -1.024 -0.509 RESID 97 (V): 0.528 -0.345 ----- 0.614 -0.103 0.211 RESID 98 (E): -1.598 0.551 ----- -1.623 0.770 -0.553 RESID 99 (I): -3.716 -0.193 ----- 0.373 1.768 -1.058 RESID 100 (T): 2.092 -0.127 ----- -0.209 0.385 0.497 RESID 101 (P): ----- -0.088 ----- -0.897 0.581 ----- RESID 102 (E): 0.527 0.048 ----- -0.913 0.306 0.246 RESID 103 (Q): 1.094 0.060 ----- -0.784 -0.296 0.803 RESID 104 (A): -1.842 -0.405 ----- -0.112 0.035 0.050 RESID 105 (G): -3.265 ----- ----- -0.672 ----- 0.652 RESID 106 (E): -2.010 -0.121 ----- -1.313 0.686 -0.575 RESID 107 (F): -2.279 -0.056 ----- -0.462 -0.896 -0.224 RESID 108 (S): 3.083 -0.148 ----- 0.877 -0.704 -0.399 RESID 109 (F): -1.353 0.365 ----- 0.209 -1.177 -0.713 RESID 110 (A): -0.822 0.339 ----- -0.815 2.044 0.708 RESID 111 (C): -4.425 0.583 ----- -2.772 5.076 -1.106 RESID 112 (G): -8.277 ----- ----- ----- ----- -0.034 RESID 117 (H): -1.807 -0.565 ----- 2.146 -2.545 0.676 RESID 118 (G): 3.580 ----- ----- -0.268 ----- -0.025 RESID 119 (K): -2.099 -0.150 ----- 0.734 -0.064 -0.217 RESID 120 (M): -0.517 0.110 ----- -1.367 -0.050 -0.059 RESID 121 (I): 0.743 -0.136 ----- -0.264 -0.225 0.095 RESID 122 (V): -0.633 -0.054 ----- -0.013 1.586 0.421 DATA CS_STAT_INFO N RMS: 3.142 ppm Count: 83 Average Difference: 0.354 +/- 3.141 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 97 Average Difference: -0.038 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 87 Average Difference: 0.155 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 78 Average Difference: -0.266 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 83 Average Difference: 0.027 +/- 0.532 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 121.602 -1.636 RESID 28 (M): H 8.438 8.438 8.175 0.263 RESID 29 (G): N 109.326 109.326 108.324 1.002 RESID 29 (G): CA 44.803 44.803 44.393 0.410 RESID 29 (G): H 8.343 8.343 7.787 0.556 RESID 30 (Q): N 121.171 121.171 120.342 0.829 RESID 30 (Q): HA 4.548 4.548 4.647 -0.099 RESID 30 (Q): CA 54.981 54.981 54.670 0.311 RESID 30 (Q): CB 30.824 30.824 32.377 -1.553 RESID 30 (Q): H 8.174 8.174 8.847 -0.673 RESID 31 (K): N 125.160 125.160 125.253 -0.093 RESID 31 (K): HA 4.829 4.829 4.348 0.481 RESID 31 (K): CA 55.952 55.952 55.974 -0.022 RESID 31 (K): CB 33.322 33.322 33.411 -0.089 RESID 31 (K): H 8.713 8.713 8.780 -0.067 RESID 32 (A): N 123.842 123.842 129.229 -5.387 RESID 32 (A): HA 4.125 4.125 4.251 -0.126 RESID 32 (A): CA 52.301 52.301 51.916 0.385 RESID 32 (A): CB 18.956 18.956 20.067 -1.111 RESID 32 (A): H 8.152 8.152 8.103 0.049 RESID 33 (Q): N 121.807 121.807 121.122 0.685 RESID 33 (Q): HA 4.380 4.380 4.238 0.142 RESID 33 (Q): CA 55.299 55.299 55.648 -0.349 RESID 33 (Q): CB 29.835 29.835 29.495 0.340 RESID 33 (Q): H 8.808 8.808 8.493 0.315 RESID 34 (Q): N 124.320 124.320 124.288 0.032 RESID 34 (Q): HA 4.212 4.212 4.362 -0.150 RESID 34 (Q): CA 55.368 55.368 55.710 -0.342 RESID 34 (Q): CB 27.615 27.615 29.369 -1.754 RESID 34 (Q): H 9.025 9.025 8.479 0.546 RESID 35 (K): N 126.662 126.662 123.522 3.140 RESID 35 (K): HA 4.441 4.441 4.255 0.186 RESID 35 (K): CA 54.126 54.126 54.183 -0.057 RESID 35 (K): CB 31.475 31.475 32.663 -1.188 RESID 35 (K): H 8.479 8.479 8.561 -0.082 RESID 36 (N): N 118.026 118.026 119.318 -1.292 RESID 36 (N): HA 4.611 4.611 4.552 0.059 RESID 36 (N): CA 53.478 53.478 53.263 0.215 RESID 36 (N): CB 36.839 36.839 36.565 0.274 RESID 36 (N): H 8.062 8.062 8.211 -0.149 RESID 37 (G): N 111.719 111.719 109.266 2.453 RESID 37 (G): CA 45.230 45.230 45.594 -0.364 RESID 37 (G): H 8.285 8.285 8.133 0.152 RESID 38 (Y): N 114.733 114.733 114.557 0.176 RESID 38 (Y): HA 5.107 5.107 5.281 -0.174 RESID 38 (Y): CA 55.398 55.398 55.224 0.174 RESID 38 (Y): CB 39.246 39.246 40.240 -0.994 RESID 38 (Y): H 7.158 7.158 7.213 -0.055 RESID 39 (Q): N 117.964 117.964 117.173 0.791 RESID 39 (Q): HA 5.472 5.472 5.062 0.410 RESID 39 (Q): CA 52.396 52.396 53.797 -1.401 RESID 39 (Q): CB 30.812 30.812 32.580 -1.768 RESID 39 (Q): H 9.401 9.401 8.926 0.475 RESID 40 (E): N 123.527 123.527 121.222 2.305 RESID 40 (E): HA 5.809 5.809 5.586 0.223 RESID 40 (E): CA 54.574 54.574 54.761 -0.187 RESID 40 (E): CB 35.999 35.999 34.454 1.545 RESID 40 (E): H 9.027 9.027 8.882 0.145 RESID 41 (I): N 124.884 124.884 122.610 2.274 RESID 41 (I): HA 4.686 4.686 4.524 0.162 RESID 41 (I): CA 59.126 59.126 60.286 -1.160 RESID 41 (I): CB 42.658 42.658 42.056 0.602 RESID 41 (I): H 8.503 8.503 8.226 0.277 RESID 42 (R): N 127.316 127.316 128.968 -1.652 RESID 42 (R): HA 5.136 5.136 4.550 0.586 RESID 42 (R): CA 54.461 54.461 56.139 -1.678 RESID 42 (R): CB 32.141 32.141 30.418 1.723 RESID 42 (R): H 7.942 7.942 8.647 -0.705 RESID 43 (V): N 126.060 126.060 127.156 -1.096 RESID 43 (V): HA 4.357 4.357 4.304 0.053 RESID 43 (V): CA 61.020 61.020 60.057 0.963 RESID 43 (V): CB 34.375 34.375 32.055 2.320 RESID 43 (V): H 9.158 9.158 8.985 0.173 RESID 44 (E): N 127.592 127.592 129.244 -1.652 RESID 44 (E): HA 4.782 4.782 4.479 0.303 RESID 44 (E): CA 55.944 55.944 56.538 -0.594 RESID 44 (E): CB 31.779 31.779 30.105 1.675 RESID 44 (E): H 9.086 9.086 8.874 0.212 RESID 45 (V): N 126.323 126.323 128.832 -2.509 RESID 45 (V): HA 4.910 4.910 4.762 0.148 RESID 45 (V): CA 61.122 61.122 62.294 -1.172 RESID 45 (V): CB 31.501 31.501 32.199 -0.698 RESID 45 (V): H 8.617 8.617 9.128 -0.511 RESID 46 (M): N 127.658 127.658 124.142 3.516 RESID 46 (M): HA 4.755 4.755 4.876 -0.121 RESID 46 (M): CA 55.999 55.999 54.322 1.677 RESID 46 (M): CB 32.530 32.530 33.281 -0.750 RESID 46 (M): H 8.319 8.319 8.038 0.281 RESID 47 (G): N 119.231 119.231 108.375 10.856 RESID 47 (G): CA 46.863 46.863 45.534 1.329 RESID 47 (G): H 10.065 10.065 8.451 1.614 RESID 48 (G): N 102.924 102.924 105.466 -2.542 RESID 48 (G): CA 43.176 43.176 44.085 -0.909 RESID 48 (G): H 6.639 6.639 7.495 -0.856 RESID 49 (Y): N 120.115 120.115 119.144 0.971 RESID 49 (Y): HA 5.267 5.267 5.032 0.235 RESID 49 (Y): CA 56.991 56.991 57.422 -0.431 RESID 49 (Y): CB 40.490 40.490 38.730 1.760 RESID 49 (Y): H 8.364 8.364 8.494 -0.130 RESID 50 (T): N 117.545 117.545 119.014 -1.469 RESID 50 (T): HA 4.742 4.742 4.392 0.350 RESID 50 (T): CA 59.224 59.224 64.787 -5.563 RESID 50 (T): CB 71.576 71.576 67.589 3.987 RESID 50 (T): H 8.574 8.574 8.372 0.202 RESID 51 (P): HA 4.928 4.928 4.532 0.396 RESID 51 (P): CA 63.206 63.206 63.002 0.204 RESID 51 (P): CB 34.946 34.946 31.001 3.945 RESID 52 (E): N 114.661 114.661 121.290 -6.629 RESID 52 (E): HA 4.468 4.468 4.049 0.419 RESID 52 (E): CA 55.828 55.828 59.049 -3.221 RESID 52 (E): CB 30.239 30.239 29.886 0.353 RESID 52 (E): H 8.351 8.351 8.449 -0.098 RESID 53 (L): N 123.273 123.273 116.379 6.894 RESID 53 (L): HA 5.504 5.504 5.554 -0.050 RESID 53 (L): CA 54.005 54.005 52.239 1.766 RESID 53 (L): CB 44.276 44.276 44.119 0.157 RESID 53 (L): H 7.476 7.476 7.350 0.126 RESID 54 (I): N 121.159 121.159 120.333 0.826 RESID 54 (I): HA 5.238 5.238 5.303 -0.065 RESID 54 (I): CA 59.006 59.006 59.157 -0.151 RESID 54 (I): CB 41.979 41.979 39.358 2.621 RESID 54 (I): H 8.732 8.732 9.180 -0.448 RESID 55 (V): N 123.295 123.295 126.480 -3.185 RESID 55 (V): HA 5.138 5.138 5.006 0.132 RESID 55 (V): CA 61.216 61.216 60.859 0.357 RESID 55 (V): CB 33.376 33.376 31.799 1.577 RESID 55 (V): H 8.456 8.456 8.744 -0.288 RESID 56 (L): N 129.681 129.681 127.169 2.512 RESID 56 (L): HA 4.637 4.637 5.094 -0.457 RESID 56 (L): CA 53.044 53.044 53.285 -0.241 RESID 56 (L): CB 45.712 45.712 46.773 -1.061 RESID 56 (L): H 9.646 9.646 9.340 0.306 RESID 57 (K): N 121.874 121.874 119.835 2.039 RESID 57 (K): HA 4.815 4.815 4.744 0.071 RESID 57 (K): CA 55.095 55.095 55.297 -0.202 RESID 57 (K): CB 33.701 33.701 34.569 -0.868 RESID 57 (K): H 9.619 9.619 8.924 0.695 RESID 58 (K): N 124.865 124.865 121.150 3.715 RESID 58 (K): HA 3.714 3.714 4.567 -0.853 RESID 58 (K): CA 57.532 57.532 55.591 1.941 RESID 58 (K): CB 33.246 33.246 33.903 -0.657 RESID 58 (K): H 8.793 8.793 7.919 0.874 RESID 59 (S): N 113.482 113.482 117.784 -4.302 RESID 59 (S): HA 4.084 4.084 4.080 0.004 RESID 59 (S): CA 61.005 61.005 59.810 1.195 RESID 59 (S): CB 60.917 60.917 62.600 -1.683 RESID 59 (S): H 8.946 8.946 9.070 -0.124 RESID 60 (V): N 123.081 123.081 120.941 2.140 RESID 60 (V): HA 4.448 4.448 4.581 -0.133 RESID 60 (V): CA 59.101 59.101 58.486 0.615 RESID 60 (V): CB 33.818 33.818 34.716 -0.898 RESID 60 (V): H 6.974 6.974 7.468 -0.494 RESID 61 (P): HA 4.405 4.405 4.573 -0.168 RESID 61 (P): CA 64.752 64.752 63.046 1.706 RESID 61 (P): CB 32.273 32.273 31.130 1.143 RESID 62 (A): N 124.881 124.881 126.619 -1.738 RESID 62 (A): HA 5.452 5.452 5.265 0.187 RESID 62 (A): CA 49.746 49.746 50.212 -0.466 RESID 62 (A): CB 22.483 22.483 22.714 -0.231 RESID 62 (A): H 9.244 9.244 9.128 0.116 RESID 63 (R): N 122.869 122.869 122.351 0.518 RESID 63 (R): HA 4.498 4.498 5.434 -0.936 RESID 63 (R): CA 55.022 55.022 53.534 1.488 RESID 63 (R): CB 31.637 31.637 32.851 -1.214 RESID 63 (R): H 8.858 8.858 9.028 -0.170 RESID 64 (I): N 125.797 125.797 125.386 0.411 RESID 64 (I): HA 4.367 4.367 4.150 0.217 RESID 64 (I): CA 60.028 60.028 58.832 1.196 RESID 64 (I): CB 37.499 37.499 37.177 0.322 RESID 64 (I): H 9.033 9.033 8.917 0.116 RESID 65 (V): N 127.998 127.998 128.281 -0.283 RESID 65 (V): HA 4.122 4.122 4.258 -0.136 RESID 65 (V): CA 61.697 61.697 61.112 0.584 RESID 65 (V): CB 32.480 32.480 30.529 1.951 RESID 65 (V): H 8.800 8.800 8.853 -0.053 RESID 66 (F): N 126.431 126.431 128.083 -1.652 RESID 66 (F): HA 5.190 5.190 5.149 0.041 RESID 66 (F): CA 58.012 58.012 57.192 0.820 RESID 66 (F): CB 41.731 41.731 40.116 1.615 RESID 66 (F): H 9.536 9.536 9.511 0.025 RESID 67 (D): N 123.469 123.469 125.622 -2.153 RESID 67 (D): HA 4.986 4.986 4.992 -0.006 RESID 67 (D): CA 52.158 52.158 53.370 -1.212 RESID 67 (D): CB 42.083 42.083 42.627 -0.544 RESID 67 (D): H 8.806 8.806 8.963 -0.157 RESID 68 (R): N 124.864 124.864 128.642 -3.778 RESID 68 (R): HA 4.760 4.760 4.309 0.451 RESID 68 (R): CA 58.018 58.018 56.446 1.572 RESID 68 (R): CB 30.605 30.605 29.976 0.629 RESID 68 (R): H 8.598 8.598 8.048 0.550 RESID 69 (K): N 126.910 126.910 127.043 -0.133 RESID 69 (K): HA 4.662 4.662 4.408 0.254 RESID 69 (K): CA 55.222 55.222 56.860 -1.638 RESID 69 (K): CB 34.788 34.788 33.642 1.146 RESID 69 (K): H 8.348 8.348 8.890 -0.542 RESID 70 (D): N 119.420 119.420 119.333 0.087 RESID 70 (D): HA 5.085 5.085 4.960 0.125 RESID 70 (D): CA 49.872 49.872 51.082 -1.210 RESID 70 (D): CB 45.194 45.194 42.651 2.543 RESID 70 (D): H 6.675 6.675 7.899 -1.224 RESID 71 (P): HA 4.589 4.589 4.524 0.065 RESID 71 (P): CA 63.781 63.781 62.582 1.199 RESID 72 (S): N 121.578 121.578 118.603 2.975 RESID 72 (S): HA 4.462 4.462 4.524 -0.062 RESID 72 (S): CA 57.029 57.029 56.570 0.459 RESID 72 (S): CB 63.781 63.781 62.824 0.957 RESID 72 (S): H 8.624 8.624 7.727 0.897 RESID 73 (P): HA 4.348 4.348 4.463 -0.115 RESID 73 (P): CA 64.297 64.297 65.108 -0.811 RESID 74 (C): N 114.456 114.456 113.244 1.212 RESID 74 (C): HA 4.320 4.320 4.425 -0.105 RESID 74 (C): CA 60.192 60.192 58.169 2.023 RESID 74 (C): CB 27.035 27.035 26.358 0.677 RESID 74 (C): H 8.010 8.010 8.204 -0.194 RESID 75 (L): N 120.476 120.476 119.051 1.425 RESID 75 (L): HA 4.546 4.546 4.425 0.121 RESID 75 (L): CA 53.987 53.987 54.032 -0.046 RESID 75 (L): CB 41.083 41.083 42.052 -0.969 RESID 75 (L): H 7.629 7.629 7.343 0.286 RESID 76 (D): N 117.861 117.861 119.236 -1.375 RESID 76 (D): HA 4.466 4.466 4.432 0.034 RESID 76 (D): CB 41.608 41.608 42.210 -0.602 RESID 76 (D): H 7.465 7.465 7.370 0.095 RESID 77 (Q): HA 5.368 5.368 4.851 0.517 RESID 77 (Q): CA 53.830 53.830 54.588 -0.758 RESID 77 (Q): CB 33.290 33.290 31.867 1.423 RESID 78 (I): N 123.134 123.134 125.789 -2.655 RESID 78 (I): HA 4.893 4.893 4.390 0.503 RESID 78 (I): CA 56.862 56.862 59.910 -3.048 RESID 78 (I): CB 42.611 42.611 41.439 1.172 RESID 78 (I): H 9.043 9.043 9.238 -0.195 RESID 79 (V): N 125.068 125.068 129.029 -3.961 RESID 79 (V): HA 4.911 4.911 5.380 -0.469 RESID 79 (V): CB 35.336 35.336 35.548 -0.212 RESID 79 (V): H 8.911 8.911 8.069 0.842 RESID 80 (F): N 123.479 123.479 128.722 -5.243 RESID 80 (F): HA 5.574 5.574 5.264 0.310 RESID 80 (F): CA 53.684 53.684 55.703 -2.019 RESID 80 (F): CB 39.905 39.905 39.315 0.591 RESID 80 (F): H 8.628 8.628 9.598 -0.970 RESID 81 (P): HA 4.427 4.427 4.407 0.020 RESID 81 (P): CA 65.254 65.254 65.139 0.115 RESID 81 (P): CB 32.319 32.319 31.564 0.755 RESID 82 (D): N 114.119 114.119 116.781 -2.662 RESID 82 (D): HA 4.484 4.484 4.761 -0.277 RESID 82 (D): CA 55.569 55.569 55.463 0.106 RESID 82 (D): CB 41.625 41.625 41.811 -0.186 RESID 82 (D): H 8.692 8.692 8.573 0.119 RESID 83 (F): N 113.198 113.198 118.660 -5.462 RESID 83 (F): HA 4.618 4.618 4.727 -0.109 RESID 83 (F): CA 57.454 57.454 58.654 -1.200 RESID 83 (F): CB 41.445 41.445 40.857 0.588 RESID 83 (F): H 7.434 7.434 7.805 -0.371 RESID 84 (G): N 108.212 108.212 109.148 -0.936 RESID 84 (G): CA 46.552 46.552 45.633 0.919 RESID 84 (G): H 7.677 7.677 8.565 -0.888 RESID 85 (V): N 117.875 117.875 122.188 -4.313 RESID 85 (V): HA 4.270 4.270 4.162 0.108 RESID 85 (V): CA 61.664 61.664 61.557 0.107 RESID 85 (V): CB 34.286 34.286 33.476 0.810 RESID 85 (V): H 7.075 7.075 7.451 -0.376 RESID 86 (H): N 129.355 129.355 125.850 3.505 RESID 86 (H): HA 5.204 5.204 5.589 -0.385 RESID 86 (H): CA 55.513 55.513 53.201 2.312 RESID 86 (H): CB 31.131 31.131 30.412 0.719 RESID 86 (H): H 8.921 8.921 8.203 0.718 RESID 87 (A): N 126.717 126.717 127.055 -0.338 RESID 87 (A): HA 4.749 4.749 4.743 0.006 RESID 87 (A): CA 50.886 50.886 50.762 0.124 RESID 87 (A): CB 22.088 22.088 23.109 -1.021 RESID 87 (A): H 8.799 8.799 9.083 -0.284 RESID 88 (N): N 119.348 119.348 119.408 -0.060 RESID 88 (N): HA 5.125 5.125 5.027 0.098 RESID 88 (N): CA 51.796 51.796 52.197 -0.401 RESID 88 (N): CB 39.015 39.015 40.026 -1.012 RESID 88 (N): H 8.230 8.230 8.417 -0.187 RESID 89 (L): N 122.766 122.766 125.755 -2.989 RESID 89 (L): HA 4.440 4.440 4.694 -0.254 RESID 89 (L): CA 50.791 50.791 51.715 -0.924 RESID 89 (L): CB 42.662 42.662 42.781 -0.119 RESID 89 (L): H 8.356 8.356 8.868 -0.512 RESID 90 (P): HA 4.434 4.434 4.584 -0.150 RESID 90 (P): CA 61.669 61.669 62.165 -0.496 RESID 91 (M): N 121.751 121.751 125.327 -3.576 RESID 91 (M): HA 4.144 4.144 4.184 -0.040 RESID 91 (M): CA 55.460 55.460 55.271 0.189 RESID 91 (M): CB 30.951 30.951 32.297 -1.345 RESID 91 (M): H 8.709 8.709 8.541 0.168 RESID 92 (G): N 112.856 112.856 114.011 -1.155 RESID 92 (G): CA 46.265 46.265 45.081 1.184 RESID 92 (G): H 8.325 8.325 8.658 -0.333 RESID 93 (E): N 116.930 116.930 118.574 -1.644 RESID 93 (E): HA 4.747 4.747 4.763 -0.016 RESID 93 (E): CA 54.151 54.151 54.715 -0.564 RESID 93 (E): CB 33.784 33.784 33.123 0.661 RESID 93 (E): H 7.331 7.331 7.838 -0.507 RESID 94 (E): N 119.837 119.837 119.357 0.480 RESID 94 (E): HA 5.103 5.103 5.245 -0.142 RESID 94 (E): CA 55.340 55.340 55.299 0.041 RESID 94 (E): CB 31.196 31.196 31.592 -0.396 RESID 94 (E): H 8.418 8.418 8.664 -0.246 RESID 95 (Y): N 124.949 124.949 126.159 -1.210 RESID 95 (Y): HA 4.637 4.637 4.823 -0.186 RESID 95 (Y): CA 58.125 58.125 57.425 0.700 RESID 95 (Y): CB 43.144 43.144 41.817 1.327 RESID 95 (Y): H 9.059 9.059 9.178 -0.119 RESID 96 (V): N 128.075 128.075 126.880 1.195 RESID 96 (V): HA 4.440 4.440 4.998 -0.558 RESID 96 (V): CA 61.772 61.772 60.340 1.432 RESID 96 (V): CB 32.805 32.805 34.221 -1.416 RESID 96 (V): H 7.795 7.795 8.283 -0.488 RESID 97 (V): N 129.541 129.541 129.854 -0.313 RESID 97 (V): HA 3.917 3.917 4.276 -0.359 RESID 97 (V): CA 61.821 61.821 61.502 0.319 RESID 97 (V): CB 33.313 33.313 33.611 -0.298 RESID 97 (V): H 9.110 9.110 8.958 0.152 RESID 98 (E): N 127.575 127.575 129.001 -1.426 RESID 98 (E): HA 5.237 5.237 4.771 0.466 RESID 98 (E): CA 54.576 54.576 56.215 -1.639 RESID 98 (E): CB 30.995 30.995 30.309 0.686 RESID 98 (E): H 8.166 8.166 8.665 -0.499 RESID 99 (I): N 118.374 118.374 122.060 -3.686 RESID 99 (I): HA 4.386 4.386 4.580 -0.194 RESID 99 (I): CA 59.143 59.143 59.063 0.080 RESID 99 (I): CB 43.580 43.580 41.910 1.670 RESID 99 (I): H 7.881 7.881 8.919 -1.038 RESID 100 (T): N 119.619 119.619 117.840 1.779 RESID 100 (T): HA 4.717 4.717 4.804 -0.087 RESID 100 (T): CA 58.983 58.983 58.838 0.145 RESID 100 (T): CB 69.121 69.121 69.152 -0.031 RESID 100 (T): H 8.885 8.885 8.326 0.558 RESID 101 (P): HA 4.620 4.620 4.647 -0.027 RESID 101 (P): CA 62.096 62.096 62.967 -0.871 RESID 101 (P): CB 32.296 32.296 31.724 0.572 RESID 102 (E): N 124.589 124.589 124.118 0.471 RESID 102 (E): HA 4.379 4.379 4.352 0.027 RESID 102 (E): CA 56.649 56.649 57.397 -0.748 RESID 102 (E): CB 30.740 30.740 30.475 0.265 RESID 102 (E): H 8.574 8.574 8.355 0.219 RESID 103 (Q): N 118.304 118.304 117.382 0.922 RESID 103 (Q): HA 4.662 4.662 4.607 0.055 RESID 103 (Q): CA 53.956 53.956 54.567 -0.611 RESID 103 (Q): CB 31.762 31.762 32.149 -0.387 RESID 103 (Q): H 8.518 8.518 7.715 0.803 RESID 104 (A): N 124.603 124.603 126.375 -1.772 RESID 104 (A): HA 4.195 4.195 4.580 -0.385 RESID 104 (A): CA 51.886 51.886 52.038 -0.152 RESID 104 (A): CB 19.377 19.377 19.373 0.004 RESID 104 (A): H 8.575 8.575 8.506 0.069 RESID 105 (G): N 108.486 108.486 111.895 -3.409 RESID 105 (G): CA 44.726 44.726 45.306 -0.580 RESID 105 (G): H 8.710 8.710 8.164 0.546 RESID 106 (E): N 118.462 118.462 120.608 -2.146 RESID 106 (E): HA 5.098 5.098 5.280 -0.182 RESID 106 (E): CA 54.382 54.382 55.682 -1.300 RESID 106 (E): CB 31.878 31.878 31.255 0.623 RESID 106 (E): H 7.620 7.620 8.202 -0.582 RESID 107 (F): N 123.388 123.388 124.993 -1.605 RESID 107 (F): HA 4.999 4.999 5.224 -0.225 RESID 107 (F): CA 56.623 56.623 56.620 0.003 RESID 107 (F): CB 43.035 43.035 43.291 -0.256 RESID 107 (F): H 9.381 9.381 9.535 -0.154 RESID 108 (S): N 117.621 117.621 114.767 2.854 RESID 108 (S): HA 5.137 5.137 5.144 -0.007 RESID 108 (S): CA 58.465 58.465 57.458 1.007 RESID 108 (S): CB 65.864 65.864 66.348 -0.484 RESID 108 (S): H 8.846 8.846 9.104 -0.258 RESID 109 (F): N 116.119 116.119 115.212 0.907 RESID 109 (F): HA 5.154 5.154 4.807 0.347 RESID 109 (F): CA 55.800 55.800 56.477 -0.677 RESID 109 (F): CB 39.858 39.858 40.776 -0.918 RESID 109 (F): H 7.646 7.646 8.231 -0.585 RESID 110 (A): N 121.615 121.615 122.032 -0.417 RESID 110 (A): HA 5.258 5.258 4.690 0.568 RESID 110 (A): CA 50.940 50.940 51.755 -0.816 RESID 110 (A): CB 24.724 24.724 22.558 2.167 RESID 110 (A): H 8.826 8.826 8.298 0.528 RESID 111 (C): N 114.162 114.162 118.853 -4.691 RESID 111 (C): HA 5.372 5.372 4.817 0.555 RESID 111 (C): CA 55.651 55.651 57.679 -2.028 RESID 111 (C): CB 33.551 33.551 29.351 4.200 RESID 111 (C): H 7.820 7.820 8.637 -0.817 RESID 112 (G): N 108.348 108.348 116.743 -8.395 RESID 112 (G): H 8.277 8.277 8.958 -0.681 RESID 117 (H): N 117.324 117.324 120.940 -3.616 RESID 117 (H): HA 4.540 4.540 4.724 -0.184 RESID 117 (H): CA 56.897 56.897 56.010 0.887 RESID 117 (H): CB 29.675 29.675 32.162 -2.487 RESID 117 (H): H 8.670 8.670 8.534 0.136 RESID 118 (G): N 109.716 109.716 110.433 -0.717 RESID 118 (G): CA 43.143 43.143 44.512 -1.369 RESID 118 (G): H 8.350 8.350 8.013 0.337 RESID 119 (K): N 120.631 120.631 125.606 -4.975 RESID 119 (K): HA 4.949 4.949 5.074 -0.125 RESID 119 (K): CA 55.192 55.192 54.199 0.993 RESID 119 (K): CB 36.931 36.931 37.193 -0.262 RESID 119 (K): H 8.561 8.561 9.006 -0.445 RESID 120 (M): N 123.525 123.525 123.074 0.451 RESID 120 (M): HA 5.565 5.565 5.340 0.225 RESID 120 (M): CA 53.142 53.142 54.682 -1.540 RESID 120 (M): CB 37.448 37.448 37.614 -0.166 RESID 120 (M): H 9.329 9.329 9.184 0.145 RESID 121 (I): N 127.707 127.707 126.338 1.369 RESID 121 (I): HA 4.890 4.890 5.048 -0.158 RESID 121 (I): CA 60.048 60.048 60.423 -0.375 RESID 121 (I): CB 39.806 39.806 40.554 -0.748 RESID 121 (I): H 9.471 9.471 9.336 0.135 RESID 122 (V): N 127.738 127.738 128.183 -0.445 RESID 122 (V): HA 4.994 4.994 5.019 -0.025 RESID 122 (V): CA 60.618 60.618 60.512 0.106 RESID 122 (V): CB 33.297 33.297 32.037 1.260 RESID 122 (V): H 9.350 9.350 9.116 0.234 N HA C CA CB H RESID 29 (G): 1.002 ----- ----- 0.410 ----- 0.556 RESID 30 (Q): 0.829 -0.099 ----- 0.311 -1.553 -0.673 RESID 31 (K): -0.093 0.481 ----- -0.022 -0.089 -0.067 RESID 32 (A): -5.387 -0.126 ----- 0.385 -1.111 0.049 RESID 33 (Q): 0.685 0.142 ----- -0.349 0.340 0.315 RESID 34 (Q): 0.032 -0.150 ----- -0.342 -1.754 0.546 RESID 35 (K): 3.140 0.186 ----- -0.057 -1.188 -0.082 RESID 36 (N): -1.292 0.059 ----- 0.215 0.274 -0.149 RESID 37 (G): 2.453 ----- ----- -0.364 ----- 0.152 RESID 38 (Y): 0.176 -0.174 ----- 0.174 -0.994 -0.055 RESID 39 (Q): 0.791 0.410 ----- -1.401 -1.768 0.475 RESID 40 (E): 2.305 0.223 ----- -0.187 1.545 0.145 RESID 41 (I): 2.274 0.162 ----- -1.160 0.602 0.277 RESID 42 (R): -1.652 0.586 ----- -1.678 1.723 -0.705 RESID 43 (V): -1.096 0.053 ----- 0.963 2.320 0.173 RESID 44 (E): -1.652 0.303 ----- -0.594 1.675 0.212 RESID 45 (V): -2.509 0.148 ----- -1.172 -0.698 -0.511 RESID 46 (M): 3.516 -0.121 ----- 1.677 -0.750 0.281 RESID 47 (G): 10.856 ----- ----- 1.329 ----- 1.614 RESID 48 (G): -2.542 ----- ----- -0.909 ----- -0.856 RESID 49 (Y): 0.971 0.235 ----- -0.431 1.760 -0.130 RESID 50 (T): -1.469 0.350 ----- -5.563 3.987 0.202 RESID 51 (P): ----- 0.396 ----- 0.204 3.945 ----- RESID 52 (E): -6.629 0.419 ----- -3.221 0.353 -0.098 RESID 53 (L): 6.894 -0.050 ----- 1.766 0.157 0.126 RESID 54 (I): 0.826 -0.065 ----- -0.151 2.621 -0.448 RESID 55 (V): -3.185 0.132 ----- 0.357 1.577 -0.288 RESID 56 (L): 2.512 -0.457 ----- -0.241 -1.061 0.306 RESID 57 (K): 2.039 0.071 ----- -0.202 -0.868 0.695 RESID 58 (K): 3.715 -0.853 ----- 1.941 -0.657 0.874 RESID 59 (S): -4.302 0.004 ----- 1.195 -1.683 -0.124 RESID 60 (V): 2.140 -0.133 ----- 0.615 -0.898 -0.494 RESID 61 (P): ----- -0.168 ----- 1.706 1.143 ----- RESID 62 (A): -1.738 0.187 ----- -0.466 -0.231 0.116 RESID 63 (R): 0.518 -0.936 ----- 1.488 -1.214 -0.170 RESID 64 (I): 0.411 0.217 ----- 1.196 0.322 0.116 RESID 65 (V): -0.283 -0.136 ----- 0.584 1.951 -0.053 RESID 66 (F): -1.652 0.041 ----- 0.820 1.615 0.025 RESID 67 (D): -2.153 -0.006 ----- -1.212 -0.544 -0.157 RESID 68 (R): -3.778 0.451 ----- 1.572 0.629 0.550 RESID 69 (K): -0.133 0.254 ----- -1.638 1.146 -0.542 RESID 70 (D): 0.087 0.125 ----- -1.210 2.543 -1.224 RESID 71 (P): ----- 0.065 ----- 1.199 ----- ----- RESID 72 (S): 2.975 -0.062 ----- 0.459 0.957 0.897 RESID 73 (P): ----- -0.115 ----- -0.811 ----- ----- RESID 74 (C): 1.212 -0.105 ----- 2.023 0.677 -0.194 RESID 75 (L): 1.425 0.121 ----- -0.046 -0.969 0.286 RESID 76 (D): -1.375 0.034 ----- ----- -0.602 0.095 RESID 77 (Q): ----- 0.517 ----- -0.758 1.423 ----- RESID 78 (I): -2.655 0.503 ----- -3.048 1.172 -0.195 RESID 79 (V): -3.961 -0.469 ----- ----- -0.212 0.842 RESID 80 (F): -5.243 0.310 ----- -2.019 0.591 -0.970 RESID 81 (P): ----- 0.020 ----- 0.115 0.755 ----- RESID 82 (D): -2.662 -0.277 ----- 0.106 -0.186 0.119 RESID 83 (F): -5.462 -0.109 ----- -1.200 0.588 -0.371 RESID 84 (G): -0.936 ----- ----- 0.919 ----- -0.888 RESID 85 (V): -4.313 0.108 ----- 0.107 0.810 -0.376 RESID 86 (H): 3.505 -0.385 ----- 2.312 0.719 0.718 RESID 87 (A): -0.338 0.006 ----- 0.124 -1.021 -0.284 RESID 88 (N): -0.060 0.098 ----- -0.401 -1.012 -0.187 RESID 89 (L): -2.989 -0.254 ----- -0.924 -0.119 -0.512 RESID 90 (P): ----- -0.150 ----- -0.496 ----- ----- RESID 91 (M): -3.576 -0.040 ----- 0.189 -1.345 0.168 RESID 92 (G): -1.155 ----- ----- 1.184 ----- -0.333 RESID 93 (E): -1.644 -0.016 ----- -0.564 0.661 -0.507 RESID 94 (E): 0.480 -0.142 ----- 0.041 -0.396 -0.246 RESID 95 (Y): -1.210 -0.186 ----- 0.700 1.327 -0.119 RESID 96 (V): 1.195 -0.558 ----- 1.432 -1.416 -0.488 RESID 97 (V): -0.313 -0.359 ----- 0.319 -0.298 0.152 RESID 98 (E): -1.426 0.466 ----- -1.639 0.686 -0.499 RESID 99 (I): -3.686 -0.194 ----- 0.080 1.670 -1.038 RESID 100 (T): 1.779 -0.087 ----- 0.145 -0.031 0.558 RESID 101 (P): ----- -0.027 ----- -0.871 0.572 ----- RESID 102 (E): 0.471 0.027 ----- -0.748 0.265 0.219 RESID 103 (Q): 0.922 0.055 ----- -0.611 -0.387 0.803 RESID 104 (A): -1.772 -0.385 ----- -0.152 0.004 0.069 RESID 105 (G): -3.409 ----- ----- -0.580 ----- 0.546 RESID 106 (E): -2.146 -0.182 ----- -1.300 0.623 -0.582 RESID 107 (F): -1.605 -0.225 ----- 0.003 -0.256 -0.154 RESID 108 (S): 2.854 -0.007 ----- 1.007 -0.484 -0.258 RESID 109 (F): 0.907 0.347 ----- -0.677 -0.918 -0.585 RESID 110 (A): -0.417 0.568 ----- -0.816 2.167 0.528 RESID 111 (C): -4.691 0.555 ----- -2.028 4.200 -0.817 RESID 112 (G): -8.395 ----- ----- ----- ----- -0.681 RESID 117 (H): -3.616 -0.184 ----- 0.887 -2.487 0.136 RESID 118 (G): -0.717 ----- ----- -1.369 ----- 0.337 RESID 119 (K): -4.975 -0.125 ----- 0.993 -0.262 -0.445 RESID 120 (M): 0.451 0.225 ----- -1.540 -0.166 0.145 RESID 121 (I): 1.369 -0.158 ----- -0.375 -0.748 0.135 RESID 122 (V): -0.445 -0.025 ----- 0.106 1.260 0.234 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 83 Average Difference: 0.610 +/- 2.933 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 97 Average Difference: -0.034 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 87 Average Difference: 0.140 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 78 Average Difference: -0.295 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 83 Average Difference: 0.030 +/- 0.500 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 121.919 -1.953 RESID 28 (M): H 8.438 8.438 8.025 0.413 RESID 29 (G): N 109.326 109.326 111.781 -2.455 RESID 29 (G): CA 44.803 44.803 44.538 0.265 RESID 29 (G): H 8.343 8.343 7.898 0.445 RESID 30 (Q): N 121.171 121.171 120.923 0.248 RESID 30 (Q): HA 4.548 4.548 4.670 -0.122 RESID 30 (Q): CA 54.981 54.981 55.325 -0.344 RESID 30 (Q): CB 30.824 30.824 32.855 -2.031 RESID 30 (Q): H 8.174 8.174 8.746 -0.572 RESID 31 (K): N 125.160 125.160 126.005 -0.845 RESID 31 (K): HA 4.829 4.829 4.347 0.482 RESID 31 (K): CA 55.952 55.952 55.974 -0.022 RESID 31 (K): CB 33.322 33.322 33.445 -0.123 RESID 31 (K): H 8.713 8.713 8.742 -0.029 RESID 32 (A): N 123.842 123.842 129.263 -5.421 RESID 32 (A): HA 4.125 4.125 4.272 -0.147 RESID 32 (A): CA 52.301 52.301 51.925 0.376 RESID 32 (A): CB 18.956 18.956 20.134 -1.178 RESID 32 (A): H 8.152 8.152 8.031 0.121 RESID 33 (Q): N 121.807 121.807 120.498 1.309 RESID 33 (Q): HA 4.380 4.380 4.323 0.057 RESID 33 (Q): CA 55.299 55.299 55.353 -0.055 RESID 33 (Q): CB 29.835 29.835 29.684 0.151 RESID 33 (Q): H 8.808 8.808 8.476 0.332 RESID 34 (Q): N 124.320 124.320 123.763 0.557 RESID 34 (Q): HA 4.212 4.212 4.339 -0.127 RESID 34 (Q): CA 55.368 55.368 55.489 -0.121 RESID 34 (Q): CB 27.615 27.615 29.429 -1.814 RESID 34 (Q): H 9.025 9.025 8.514 0.511 RESID 35 (K): N 126.662 126.662 123.584 3.078 RESID 35 (K): HA 4.441 4.441 4.264 0.177 RESID 35 (K): CA 54.126 54.126 54.359 -0.233 RESID 35 (K): CB 31.475 31.475 32.813 -1.338 RESID 35 (K): H 8.479 8.479 8.595 -0.117 RESID 36 (N): N 118.026 118.026 118.586 -0.560 RESID 36 (N): HA 4.611 4.611 4.532 0.079 RESID 36 (N): CA 53.478 53.478 53.619 -0.141 RESID 36 (N): CB 36.839 36.839 37.275 -0.436 RESID 36 (N): H 8.062 8.062 8.164 -0.102 RESID 37 (G): N 111.719 111.719 108.569 3.150 RESID 37 (G): CA 45.230 45.230 45.538 -0.308 RESID 37 (G): H 8.285 8.285 8.180 0.105 RESID 38 (Y): N 114.733 114.733 114.229 0.504 RESID 38 (Y): HA 5.107 5.107 5.307 -0.200 RESID 38 (Y): CA 55.398 55.398 55.194 0.204 RESID 38 (Y): CB 39.246 39.246 40.275 -1.029 RESID 38 (Y): H 7.158 7.158 7.182 -0.024 RESID 39 (Q): N 117.964 117.964 117.682 0.282 RESID 39 (Q): HA 5.472 5.472 5.118 0.354 RESID 39 (Q): CA 52.396 52.396 53.880 -1.484 RESID 39 (Q): CB 30.812 30.812 32.411 -1.599 RESID 39 (Q): H 9.401 9.401 8.982 0.419 RESID 40 (E): N 123.527 123.527 121.196 2.331 RESID 40 (E): HA 5.809 5.809 5.594 0.215 RESID 40 (E): CA 54.574 54.574 54.834 -0.260 RESID 40 (E): CB 35.999 35.999 34.463 1.536 RESID 40 (E): H 9.027 9.027 8.925 0.102 RESID 41 (I): N 124.884 124.884 122.537 2.347 RESID 41 (I): HA 4.686 4.686 4.530 0.156 RESID 41 (I): CA 59.126 59.126 60.442 -1.316 RESID 41 (I): CB 42.658 42.658 42.089 0.569 RESID 41 (I): H 8.503 8.503 8.253 0.250 RESID 42 (R): N 127.316 127.316 129.217 -1.901 RESID 42 (R): HA 5.136 5.136 4.557 0.579 RESID 42 (R): CA 54.461 54.461 55.868 -1.407 RESID 42 (R): CB 32.141 32.141 30.421 1.720 RESID 42 (R): H 7.942 7.942 8.660 -0.718 RESID 43 (V): N 126.060 126.060 126.855 -0.795 RESID 43 (V): HA 4.357 4.357 4.315 0.042 RESID 43 (V): CA 61.020 61.020 61.671 -0.651 RESID 43 (V): CB 34.375 34.375 32.887 1.488 RESID 43 (V): H 9.158 9.158 8.942 0.216 RESID 44 (E): N 127.592 127.592 129.093 -1.501 RESID 44 (E): HA 4.782 4.782 4.344 0.438 RESID 44 (E): CA 55.944 55.944 56.710 -0.766 RESID 44 (E): CB 31.779 31.779 30.140 1.639 RESID 44 (E): H 9.086 9.086 8.977 0.109 RESID 45 (V): N 126.323 126.323 127.311 -0.988 RESID 45 (V): HA 4.910 4.910 4.642 0.268 RESID 45 (V): CA 61.122 61.122 61.215 -0.093 RESID 45 (V): CB 31.501 31.501 32.081 -0.580 RESID 45 (V): H 8.617 8.617 8.980 -0.363 RESID 46 (M): N 127.658 127.658 124.207 3.451 RESID 46 (M): HA 4.755 4.755 4.826 -0.071 RESID 46 (M): CA 55.999 55.999 54.451 1.548 RESID 46 (M): CB 32.530 32.530 33.292 -0.762 RESID 46 (M): H 8.319 8.319 7.773 0.546 RESID 47 (G): N 119.231 119.231 107.831 11.400 RESID 47 (G): CA 46.863 46.863 44.885 1.978 RESID 47 (G): H 10.065 10.065 8.654 1.411 RESID 48 (G): N 102.924 102.924 105.804 -2.880 RESID 48 (G): CA 43.176 43.176 45.012 -1.836 RESID 48 (G): H 6.639 6.639 7.728 -1.089 RESID 49 (Y): N 120.115 120.115 119.402 0.713 RESID 49 (Y): HA 5.267 5.267 5.378 -0.111 RESID 49 (Y): CA 56.991 56.991 56.661 0.330 RESID 49 (Y): CB 40.490 40.490 40.596 -0.106 RESID 49 (Y): H 8.364 8.364 8.208 0.156 RESID 50 (T): N 117.545 117.545 118.384 -0.839 RESID 50 (T): HA 4.742 4.742 4.431 0.311 RESID 50 (T): CA 59.224 59.224 64.439 -5.215 RESID 50 (T): CB 71.576 71.576 67.796 3.780 RESID 50 (T): H 8.574 8.574 8.365 0.209 RESID 51 (P): HA 4.928 4.928 4.619 0.309 RESID 51 (P): CA 63.206 63.206 62.965 0.241 RESID 51 (P): CB 34.946 34.946 31.038 3.908 RESID 52 (E): N 114.661 114.661 122.146 -7.485 RESID 52 (E): HA 4.468 4.468 3.959 0.509 RESID 52 (E): CA 55.828 55.828 59.042 -3.214 RESID 52 (E): CB 30.239 30.239 29.771 0.468 RESID 52 (E): H 8.351 8.351 8.451 -0.100 RESID 53 (L): N 123.273 123.273 116.334 6.939 RESID 53 (L): HA 5.504 5.504 5.383 0.121 RESID 53 (L): CA 54.005 54.005 52.265 1.740 RESID 53 (L): CB 44.276 44.276 44.099 0.177 RESID 53 (L): H 7.476 7.476 7.299 0.177 RESID 54 (I): N 121.159 121.159 120.060 1.099 RESID 54 (I): HA 5.238 5.238 5.370 -0.132 RESID 54 (I): CA 59.006 59.006 59.061 -0.055 RESID 54 (I): CB 41.979 41.979 39.213 2.766 RESID 54 (I): H 8.732 8.732 9.230 -0.498 RESID 55 (V): N 123.295 123.295 126.890 -3.595 RESID 55 (V): HA 5.138 5.138 4.746 0.392 RESID 55 (V): CA 61.216 61.216 62.461 -1.245 RESID 55 (V): CB 33.376 33.376 32.475 0.901 RESID 55 (V): H 8.456 8.456 8.659 -0.203 RESID 56 (L): N 129.681 129.681 127.839 1.842 RESID 56 (L): HA 4.637 4.637 4.856 -0.219 RESID 56 (L): CA 53.044 53.044 53.102 -0.058 RESID 56 (L): CB 45.712 45.712 46.373 -0.661 RESID 56 (L): H 9.646 9.646 9.112 0.534 RESID 57 (K): N 121.874 121.874 119.255 2.619 RESID 57 (K): HA 4.815 4.815 4.712 0.103 RESID 57 (K): CA 55.095 55.095 55.352 -0.257 RESID 57 (K): CB 33.701 33.701 34.426 -0.725 RESID 57 (K): H 9.619 9.619 8.382 1.237 RESID 58 (K): N 124.865 124.865 121.521 3.344 RESID 58 (K): HA 3.714 3.714 4.551 -0.837 RESID 58 (K): CA 57.532 57.532 55.842 1.690 RESID 58 (K): CB 33.246 33.246 33.779 -0.533 RESID 58 (K): H 8.793 8.793 7.945 0.848 RESID 59 (S): N 113.482 113.482 118.170 -4.688 RESID 59 (S): HA 4.084 4.084 4.124 -0.040 RESID 59 (S): CA 61.005 61.005 59.817 1.188 RESID 59 (S): CB 60.917 60.917 62.709 -1.792 RESID 59 (S): H 8.946 8.946 9.113 -0.167 RESID 60 (V): N 123.081 123.081 121.755 1.326 RESID 60 (V): HA 4.448 4.448 4.598 -0.150 RESID 60 (V): CA 59.101 59.101 58.241 0.860 RESID 60 (V): CB 33.818 33.818 34.968 -1.150 RESID 60 (V): H 6.974 6.974 7.548 -0.574 RESID 61 (P): HA 4.405 4.405 4.624 -0.219 RESID 61 (P): CA 64.752 64.752 62.898 1.854 RESID 61 (P): CB 32.273 32.273 31.377 0.896 RESID 62 (A): N 124.881 124.881 126.614 -1.733 RESID 62 (A): HA 5.452 5.452 5.321 0.131 RESID 62 (A): CA 49.746 49.746 50.276 -0.530 RESID 62 (A): CB 22.483 22.483 22.820 -0.337 RESID 62 (A): H 9.244 9.244 9.232 0.012 RESID 63 (R): N 122.869 122.869 122.304 0.565 RESID 63 (R): HA 4.498 4.498 5.461 -0.963 RESID 63 (R): CA 55.022 55.022 53.606 1.416 RESID 63 (R): CB 31.637 31.637 32.773 -1.136 RESID 63 (R): H 8.858 8.858 9.060 -0.202 RESID 64 (I): N 125.797 125.797 125.153 0.644 RESID 64 (I): HA 4.367 4.367 4.327 0.040 RESID 64 (I): CA 60.028 60.028 58.309 1.719 RESID 64 (I): CB 37.499 37.499 36.951 0.548 RESID 64 (I): H 9.033 9.033 8.789 0.244 RESID 65 (V): N 127.998 127.998 128.881 -0.883 RESID 65 (V): HA 4.122 4.122 4.183 -0.061 RESID 65 (V): CA 61.697 61.697 62.089 -0.392 RESID 65 (V): CB 32.480 32.480 31.118 1.362 RESID 65 (V): H 8.800 8.800 8.870 -0.070 RESID 66 (F): N 126.431 126.431 128.813 -2.382 RESID 66 (F): HA 5.190 5.190 5.196 -0.006 RESID 66 (F): CA 58.012 58.012 56.953 1.059 RESID 66 (F): CB 41.731 41.731 40.041 1.690 RESID 66 (F): H 9.536 9.536 9.369 0.167 RESID 67 (D): N 123.469 123.469 125.273 -1.804 RESID 67 (D): HA 4.986 4.986 4.984 0.002 RESID 67 (D): CA 52.158 52.158 53.255 -1.097 RESID 67 (D): CB 42.083 42.083 42.553 -0.470 RESID 67 (D): H 8.806 8.806 9.066 -0.260 RESID 68 (R): N 124.864 124.864 128.632 -3.768 RESID 68 (R): HA 4.760 4.760 4.462 0.298 RESID 68 (R): CA 58.018 58.018 56.365 1.653 RESID 68 (R): CB 30.605 30.605 30.026 0.579 RESID 68 (R): H 8.598 8.598 8.124 0.474 RESID 69 (K): N 126.910 126.910 127.811 -0.901 RESID 69 (K): HA 4.662 4.662 4.409 0.253 RESID 69 (K): CA 55.222 55.222 56.913 -1.691 RESID 69 (K): CB 34.788 34.788 33.583 1.205 RESID 69 (K): H 8.348 8.348 8.895 -0.547 RESID 70 (D): N 119.420 119.420 119.674 -0.254 RESID 70 (D): HA 5.085 5.085 4.941 0.144 RESID 70 (D): CA 49.872 49.872 51.012 -1.140 RESID 70 (D): CB 45.194 45.194 42.472 2.722 RESID 70 (D): H 6.675 6.675 7.916 -1.241 RESID 71 (P): HA 4.589 4.589 4.525 0.064 RESID 71 (P): CA 63.781 63.781 62.568 1.213 RESID 72 (S): N 121.578 121.578 118.808 2.770 RESID 72 (S): HA 4.462 4.462 4.538 -0.076 RESID 72 (S): CA 57.029 57.029 56.429 0.600 RESID 72 (S): CB 63.781 63.781 63.666 0.115 RESID 72 (S): H 8.624 8.624 7.635 0.989 RESID 73 (P): HA 4.348 4.348 4.319 0.029 RESID 73 (P): CA 64.297 64.297 64.919 -0.622 RESID 74 (C): N 114.456 114.456 113.848 0.608 RESID 74 (C): HA 4.320 4.320 4.455 -0.135 RESID 74 (C): CA 60.192 60.192 58.319 1.873 RESID 74 (C): CB 27.035 27.035 26.483 0.552 RESID 74 (C): H 8.010 8.010 8.079 -0.069 RESID 75 (L): N 120.476 120.476 119.592 0.884 RESID 75 (L): HA 4.546 4.546 4.491 0.055 RESID 75 (L): CA 53.987 53.987 54.139 -0.152 RESID 75 (L): CB 41.083 41.083 42.148 -1.065 RESID 75 (L): H 7.629 7.629 7.508 0.121 RESID 76 (D): N 117.861 117.861 121.127 -3.266 RESID 76 (D): HA 4.466 4.466 4.463 0.003 RESID 76 (D): CB 41.608 41.608 42.303 -0.695 RESID 76 (D): H 7.465 7.465 7.678 -0.213 RESID 77 (Q): HA 5.368 5.368 4.569 0.799 RESID 77 (Q): CA 53.830 53.830 54.749 -0.919 RESID 77 (Q): CB 33.290 33.290 33.580 -0.290 RESID 78 (I): N 123.134 123.134 120.483 2.651 RESID 78 (I): HA 4.893 4.893 4.472 0.421 RESID 78 (I): CA 56.862 56.862 60.200 -3.338 RESID 78 (I): CB 42.611 42.611 42.251 0.360 RESID 78 (I): H 9.043 9.043 9.017 0.026 RESID 79 (V): N 125.068 125.068 126.281 -1.213 RESID 79 (V): HA 4.911 4.911 5.412 -0.501 RESID 79 (V): CB 35.336 35.336 35.135 0.201 RESID 79 (V): H 8.911 8.911 8.064 0.847 RESID 80 (F): N 123.479 123.479 127.740 -4.261 RESID 80 (F): HA 5.574 5.574 5.301 0.273 RESID 80 (F): CA 53.684 53.684 55.611 -1.927 RESID 80 (F): CB 39.905 39.905 39.558 0.347 RESID 80 (F): H 8.628 8.628 9.603 -0.975 RESID 81 (P): HA 4.427 4.427 4.361 0.066 RESID 81 (P): CA 65.254 65.254 65.051 0.203 RESID 81 (P): CB 32.319 32.319 31.502 0.817 RESID 82 (D): N 114.119 114.119 118.259 -4.140 RESID 82 (D): HA 4.484 4.484 4.624 -0.140 RESID 82 (D): CA 55.569 55.569 55.146 0.423 RESID 82 (D): CB 41.625 41.625 41.816 -0.191 RESID 82 (D): H 8.692 8.692 8.638 0.054 RESID 83 (F): N 113.198 113.198 117.856 -4.658 RESID 83 (F): HA 4.618 4.618 4.573 0.045 RESID 83 (F): CA 57.454 57.454 57.934 -0.480 RESID 83 (F): CB 41.445 41.445 41.970 -0.525 RESID 83 (F): H 7.434 7.434 7.698 -0.264 RESID 84 (G): N 108.212 108.212 109.408 -1.196 RESID 84 (G): CA 46.552 46.552 45.598 0.954 RESID 84 (G): H 7.677 7.677 8.606 -0.929 RESID 85 (V): N 117.875 117.875 122.072 -4.197 RESID 85 (V): HA 4.270 4.270 4.345 -0.075 RESID 85 (V): CA 61.664 61.664 62.062 -0.398 RESID 85 (V): CB 34.286 34.286 32.898 1.388 RESID 85 (V): H 7.075 7.075 7.554 -0.479 RESID 86 (H): N 129.355 129.355 129.176 0.179 RESID 86 (H): HA 5.204 5.204 5.571 -0.367 RESID 86 (H): CA 55.513 55.513 55.167 0.346 RESID 86 (H): CB 31.131 31.131 31.242 -0.111 RESID 86 (H): H 8.921 8.921 8.880 0.041 RESID 87 (A): N 126.717 126.717 130.554 -3.837 RESID 87 (A): HA 4.749 4.749 4.604 0.145 RESID 87 (A): CA 50.886 50.886 50.219 0.667 RESID 87 (A): CB 22.088 22.088 22.839 -0.751 RESID 87 (A): H 8.799 8.799 8.979 -0.180 RESID 88 (N): N 119.348 119.348 117.269 2.079 RESID 88 (N): HA 5.125 5.125 4.718 0.407 RESID 88 (N): CA 51.796 51.796 52.481 -0.685 RESID 88 (N): CB 39.015 39.015 40.116 -1.101 RESID 88 (N): H 8.230 8.230 8.145 0.085 RESID 89 (L): N 122.766 122.766 121.242 1.524 RESID 89 (L): HA 4.440 4.440 4.758 -0.318 RESID 89 (L): CA 50.791 50.791 51.956 -1.165 RESID 89 (L): CB 42.662 42.662 42.945 -0.283 RESID 89 (L): H 8.356 8.356 8.723 -0.367 RESID 90 (P): HA 4.434 4.434 4.553 -0.119 RESID 90 (P): CA 61.669 61.669 62.116 -0.447 RESID 91 (M): N 121.751 121.751 125.506 -3.755 RESID 91 (M): HA 4.144 4.144 4.153 -0.009 RESID 91 (M): CA 55.460 55.460 55.364 0.096 RESID 91 (M): CB 30.951 30.951 32.259 -1.308 RESID 91 (M): H 8.709 8.709 8.568 0.141 RESID 92 (G): N 112.856 112.856 113.817 -0.961 RESID 92 (G): CA 46.265 46.265 45.007 1.258 RESID 92 (G): H 8.325 8.325 8.600 -0.275 RESID 93 (E): N 116.930 116.930 119.068 -2.138 RESID 93 (E): HA 4.747 4.747 4.650 0.097 RESID 93 (E): CA 54.151 54.151 54.380 -0.229 RESID 93 (E): CB 33.784 33.784 33.362 0.422 RESID 93 (E): H 7.331 7.331 7.903 -0.572 RESID 94 (E): N 119.837 119.837 119.473 0.364 RESID 94 (E): HA 5.103 5.103 5.304 -0.201 RESID 94 (E): CA 55.340 55.340 55.420 -0.080 RESID 94 (E): CB 31.196 31.196 31.522 -0.326 RESID 94 (E): H 8.418 8.418 8.664 -0.246 RESID 95 (Y): N 124.949 124.949 125.825 -0.876 RESID 95 (Y): HA 4.637 4.637 4.796 -0.159 RESID 95 (Y): CA 58.125 58.125 57.303 0.821 RESID 95 (Y): CB 43.144 43.144 41.332 1.812 RESID 95 (Y): H 9.059 9.059 9.287 -0.228 RESID 96 (V): N 128.075 128.075 126.797 1.278 RESID 96 (V): HA 4.440 4.440 4.934 -0.494 RESID 96 (V): CA 61.772 61.772 60.172 1.600 RESID 96 (V): CB 32.805 32.805 33.964 -1.159 RESID 96 (V): H 7.795 7.795 8.312 -0.517 RESID 97 (V): N 129.541 129.541 129.048 0.493 RESID 97 (V): HA 3.917 3.917 4.286 -0.369 RESID 97 (V): CA 61.821 61.821 60.604 1.217 RESID 97 (V): CB 33.313 33.313 32.792 0.521 RESID 97 (V): H 9.110 9.110 8.860 0.250 RESID 98 (E): N 127.575 127.575 129.007 -1.432 RESID 98 (E): HA 5.237 5.237 4.792 0.445 RESID 98 (E): CA 54.576 54.576 56.322 -1.746 RESID 98 (E): CB 30.995 30.995 30.320 0.675 RESID 98 (E): H 8.166 8.166 8.714 -0.548 RESID 99 (I): N 118.374 118.374 122.303 -3.929 RESID 99 (I): HA 4.386 4.386 4.651 -0.265 RESID 99 (I): CA 59.143 59.143 59.211 -0.068 RESID 99 (I): CB 43.580 43.580 42.104 1.476 RESID 99 (I): H 7.881 7.881 8.963 -1.082 RESID 100 (T): N 119.619 119.619 118.170 1.449 RESID 100 (T): HA 4.717 4.717 4.877 -0.160 RESID 100 (T): CA 58.983 58.983 58.904 0.079 RESID 100 (T): CB 69.121 69.121 69.181 -0.060 RESID 100 (T): H 8.885 8.885 8.418 0.467 RESID 101 (P): HA 4.620 4.620 4.875 -0.255 RESID 101 (P): CA 62.096 62.096 63.059 -0.964 RESID 101 (P): CB 32.296 32.296 32.438 -0.141 RESID 102 (E): N 124.589 124.589 123.388 1.201 RESID 102 (E): HA 4.379 4.379 4.443 -0.064 RESID 102 (E): CA 56.649 56.649 56.389 0.260 RESID 102 (E): CB 30.740 30.740 30.125 0.615 RESID 102 (E): H 8.574 8.574 8.493 0.081 RESID 103 (Q): N 118.304 118.304 117.469 0.835 RESID 103 (Q): HA 4.662 4.662 4.502 0.160 RESID 103 (Q): CA 53.956 53.956 55.029 -1.073 RESID 103 (Q): CB 31.762 31.762 31.918 -0.156 RESID 103 (Q): H 8.518 8.518 7.684 0.834 RESID 104 (A): N 124.603 124.603 126.556 -1.953 RESID 104 (A): HA 4.195 4.195 4.463 -0.268 RESID 104 (A): CA 51.886 51.886 51.986 -0.099 RESID 104 (A): CB 19.377 19.377 19.230 0.147 RESID 104 (A): H 8.575 8.575 8.447 0.128 RESID 105 (G): N 108.486 108.486 111.266 -2.780 RESID 105 (G): CA 44.726 44.726 45.121 -0.395 RESID 105 (G): H 8.710 8.710 7.671 1.039 RESID 106 (E): N 118.462 118.462 120.499 -2.037 RESID 106 (E): HA 5.098 5.098 4.742 0.356 RESID 106 (E): CA 54.382 54.382 55.934 -1.552 RESID 106 (E): CB 31.878 31.878 30.676 1.202 RESID 106 (E): H 7.620 7.620 8.270 -0.650 RESID 107 (F): N 123.388 123.388 125.185 -1.797 RESID 107 (F): HA 4.999 4.999 4.989 0.010 RESID 107 (F): CA 56.623 56.623 55.958 0.665 RESID 107 (F): CB 43.035 43.035 42.504 0.531 RESID 107 (F): H 9.381 9.381 9.248 0.133 RESID 108 (S): N 117.621 117.621 114.674 2.947 RESID 108 (S): HA 5.137 5.137 5.101 0.036 RESID 108 (S): CA 58.465 58.465 57.680 0.785 RESID 108 (S): CB 65.864 65.864 66.394 -0.530 RESID 108 (S): H 8.846 8.846 9.426 -0.580 RESID 109 (F): N 116.119 116.119 114.562 1.557 RESID 109 (F): HA 5.154 5.154 4.881 0.273 RESID 109 (F): CA 55.800 55.800 56.149 -0.349 RESID 109 (F): CB 39.858 39.858 41.195 -1.337 RESID 109 (F): H 7.646 7.646 8.320 -0.674 RESID 110 (A): N 121.615 121.615 122.585 -0.970 RESID 110 (A): HA 5.258 5.258 4.983 0.275 RESID 110 (A): CA 50.940 50.940 51.523 -0.583 RESID 110 (A): CB 24.724 24.724 22.534 2.190 RESID 110 (A): H 8.826 8.826 8.282 0.544 RESID 111 (C): N 114.162 114.162 118.286 -4.124 RESID 111 (C): HA 5.372 5.372 4.838 0.534 RESID 111 (C): CA 55.651 55.651 57.499 -1.848 RESID 111 (C): CB 33.551 33.551 30.525 3.026 RESID 111 (C): H 7.820 7.820 9.114 -1.294 RESID 112 (G): N 108.348 108.348 116.027 -7.679 RESID 112 (G): H 8.277 8.277 8.905 -0.628 RESID 117 (H): N 117.324 117.324 116.612 0.712 RESID 117 (H): HA 4.540 4.540 5.022 -0.482 RESID 117 (H): CA 56.897 56.897 54.579 2.318 RESID 117 (H): CB 29.675 29.675 32.707 -3.032 RESID 117 (H): H 8.670 8.670 7.875 0.795 RESID 118 (G): N 109.716 109.716 106.665 3.051 RESID 118 (G): CA 43.143 43.143 43.328 -0.184 RESID 118 (G): H 8.350 8.350 8.479 -0.129 RESID 119 (K): N 120.631 120.631 121.467 -0.836 RESID 119 (K): HA 4.949 4.949 4.911 0.038 RESID 119 (K): CA 55.192 55.192 54.792 0.400 RESID 119 (K): CB 36.931 36.931 37.127 -0.196 RESID 119 (K): H 8.561 8.561 8.804 -0.243 RESID 120 (M): N 123.525 123.525 123.414 0.111 RESID 120 (M): HA 5.565 5.565 5.319 0.246 RESID 120 (M): CA 53.142 53.142 54.875 -1.733 RESID 120 (M): CB 37.448 37.448 37.214 0.234 RESID 120 (M): H 9.329 9.329 9.264 0.065 RESID 121 (I): N 127.707 127.707 128.127 -0.420 RESID 121 (I): HA 4.890 4.890 4.741 0.149 RESID 121 (I): CA 60.048 60.048 60.308 -0.260 RESID 121 (I): CB 39.806 39.806 39.463 0.343 RESID 121 (I): H 9.471 9.471 9.291 0.180 RESID 122 (V): N 127.738 127.738 128.771 -1.033 RESID 122 (V): HA 4.994 4.994 4.732 0.262 RESID 122 (V): CA 60.618 60.618 60.642 -0.024 RESID 122 (V): CB 33.297 33.297 31.267 2.030 RESID 122 (V): H 9.350 9.350 8.479 0.871 N HA C CA CB H RESID 29 (G): -2.455 ----- ----- 0.265 ----- 0.445 RESID 30 (Q): 0.248 -0.122 ----- -0.344 -2.031 -0.572 RESID 31 (K): -0.845 0.482 ----- -0.022 -0.123 -0.029 RESID 32 (A): -5.421 -0.147 ----- 0.376 -1.178 0.121 RESID 33 (Q): 1.309 0.057 ----- -0.055 0.151 0.332 RESID 34 (Q): 0.557 -0.127 ----- -0.121 -1.814 0.511 RESID 35 (K): 3.078 0.177 ----- -0.233 -1.338 -0.117 RESID 36 (N): -0.560 0.079 ----- -0.141 -0.436 -0.102 RESID 37 (G): 3.150 ----- ----- -0.308 ----- 0.105 RESID 38 (Y): 0.504 -0.200 ----- 0.204 -1.029 -0.024 RESID 39 (Q): 0.282 0.354 ----- -1.484 -1.599 0.419 RESID 40 (E): 2.331 0.215 ----- -0.260 1.536 0.102 RESID 41 (I): 2.347 0.156 ----- -1.316 0.569 0.250 RESID 42 (R): -1.901 0.579 ----- -1.407 1.720 -0.718 RESID 43 (V): -0.795 0.042 ----- -0.651 1.488 0.216 RESID 44 (E): -1.501 0.438 ----- -0.766 1.639 0.109 RESID 45 (V): -0.988 0.268 ----- -0.093 -0.580 -0.363 RESID 46 (M): 3.451 -0.071 ----- 1.548 -0.762 0.546 RESID 47 (G): 11.400 ----- ----- 1.978 ----- 1.411 RESID 48 (G): -2.880 ----- ----- -1.836 ----- -1.089 RESID 49 (Y): 0.713 -0.111 ----- 0.330 -0.106 0.156 RESID 50 (T): -0.839 0.311 ----- -5.215 3.780 0.209 RESID 51 (P): ----- 0.309 ----- 0.241 3.908 ----- RESID 52 (E): -7.485 0.509 ----- -3.214 0.468 -0.100 RESID 53 (L): 6.939 0.121 ----- 1.740 0.177 0.177 RESID 54 (I): 1.099 -0.132 ----- -0.055 2.766 -0.498 RESID 55 (V): -3.595 0.392 ----- -1.245 0.901 -0.203 RESID 56 (L): 1.842 -0.219 ----- -0.058 -0.661 0.534 RESID 57 (K): 2.619 0.103 ----- -0.257 -0.725 1.237 RESID 58 (K): 3.344 -0.837 ----- 1.690 -0.533 0.848 RESID 59 (S): -4.688 -0.040 ----- 1.188 -1.792 -0.167 RESID 60 (V): 1.326 -0.150 ----- 0.860 -1.150 -0.574 RESID 61 (P): ----- -0.219 ----- 1.854 0.896 ----- RESID 62 (A): -1.733 0.131 ----- -0.530 -0.337 0.012 RESID 63 (R): 0.565 -0.963 ----- 1.416 -1.136 -0.202 RESID 64 (I): 0.644 0.040 ----- 1.719 0.548 0.244 RESID 65 (V): -0.883 -0.061 ----- -0.392 1.362 -0.070 RESID 66 (F): -2.382 -0.006 ----- 1.059 1.690 0.167 RESID 67 (D): -1.804 0.002 ----- -1.097 -0.470 -0.260 RESID 68 (R): -3.768 0.298 ----- 1.653 0.579 0.474 RESID 69 (K): -0.901 0.253 ----- -1.691 1.205 -0.547 RESID 70 (D): -0.254 0.144 ----- -1.140 2.722 -1.241 RESID 71 (P): ----- 0.064 ----- 1.213 ----- ----- RESID 72 (S): 2.770 -0.076 ----- 0.600 0.115 0.989 RESID 73 (P): ----- 0.029 ----- -0.622 ----- ----- RESID 74 (C): 0.608 -0.135 ----- 1.873 0.552 -0.069 RESID 75 (L): 0.884 0.055 ----- -0.152 -1.065 0.121 RESID 76 (D): -3.266 0.003 ----- ----- -0.695 -0.213 RESID 77 (Q): ----- 0.799 ----- -0.919 -0.290 ----- RESID 78 (I): 2.651 0.421 ----- -3.338 0.360 0.026 RESID 79 (V): -1.213 -0.501 ----- ----- 0.201 0.847 RESID 80 (F): -4.261 0.273 ----- -1.927 0.347 -0.975 RESID 81 (P): ----- 0.066 ----- 0.203 0.817 ----- RESID 82 (D): -4.140 -0.140 ----- 0.423 -0.191 0.054 RESID 83 (F): -4.658 0.045 ----- -0.480 -0.525 -0.264 RESID 84 (G): -1.196 ----- ----- 0.954 ----- -0.929 RESID 85 (V): -4.197 -0.075 ----- -0.398 1.388 -0.479 RESID 86 (H): 0.179 -0.367 ----- 0.346 -0.111 0.041 RESID 87 (A): -3.837 0.145 ----- 0.667 -0.751 -0.180 RESID 88 (N): 2.079 0.407 ----- -0.685 -1.101 0.085 RESID 89 (L): 1.524 -0.318 ----- -1.165 -0.283 -0.367 RESID 90 (P): ----- -0.119 ----- -0.447 ----- ----- RESID 91 (M): -3.755 -0.009 ----- 0.096 -1.308 0.141 RESID 92 (G): -0.961 ----- ----- 1.258 ----- -0.275 RESID 93 (E): -2.138 0.097 ----- -0.229 0.422 -0.572 RESID 94 (E): 0.364 -0.201 ----- -0.080 -0.326 -0.246 RESID 95 (Y): -0.876 -0.159 ----- 0.821 1.812 -0.228 RESID 96 (V): 1.278 -0.494 ----- 1.600 -1.159 -0.517 RESID 97 (V): 0.493 -0.369 ----- 1.217 0.521 0.250 RESID 98 (E): -1.432 0.445 ----- -1.746 0.675 -0.548 RESID 99 (I): -3.929 -0.265 ----- -0.068 1.476 -1.082 RESID 100 (T): 1.449 -0.160 ----- 0.079 -0.060 0.467 RESID 101 (P): ----- -0.255 ----- -0.964 -0.141 ----- RESID 102 (E): 1.201 -0.064 ----- 0.260 0.615 0.081 RESID 103 (Q): 0.835 0.160 ----- -1.073 -0.156 0.834 RESID 104 (A): -1.953 -0.268 ----- -0.099 0.147 0.128 RESID 105 (G): -2.780 ----- ----- -0.395 ----- 1.039 RESID 106 (E): -2.037 0.356 ----- -1.552 1.202 -0.650 RESID 107 (F): -1.797 0.010 ----- 0.665 0.531 0.133 RESID 108 (S): 2.947 0.036 ----- 0.785 -0.530 -0.580 RESID 109 (F): 1.557 0.273 ----- -0.349 -1.337 -0.674 RESID 110 (A): -0.970 0.275 ----- -0.583 2.190 0.544 RESID 111 (C): -4.124 0.534 ----- -1.848 3.026 -1.294 RESID 112 (G): -7.679 ----- ----- ----- ----- -0.628 RESID 117 (H): 0.712 -0.482 ----- 2.318 -3.032 0.795 RESID 118 (G): 3.051 ----- ----- -0.184 ----- -0.129 RESID 119 (K): -0.836 0.038 ----- 0.400 -0.196 -0.243 RESID 120 (M): 0.111 0.246 ----- -1.733 0.234 0.065 RESID 121 (I): -0.420 0.149 ----- -0.260 0.343 0.180 RESID 122 (V): -1.033 0.262 ----- -0.024 2.030 0.871 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 83 Average Difference: 0.466 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 97 Average Difference: -0.047 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 87 Average Difference: 0.130 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.315 ppm Count: 78 Average Difference: -0.206 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 83 Average Difference: 0.016 +/- 0.548 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 122.467 -2.501 RESID 28 (M): H 8.438 8.438 8.007 0.431 RESID 29 (G): N 109.326 109.326 110.508 -1.182 RESID 29 (G): CA 44.803 44.803 44.585 0.218 RESID 29 (G): H 8.343 8.343 7.877 0.466 RESID 30 (Q): N 121.171 121.171 120.533 0.638 RESID 30 (Q): HA 4.548 4.548 4.661 -0.113 RESID 30 (Q): CA 54.981 54.981 54.773 0.208 RESID 30 (Q): CB 30.824 30.824 31.649 -0.825 RESID 30 (Q): H 8.174 8.174 8.853 -0.679 RESID 31 (K): N 125.160 125.160 126.420 -1.260 RESID 31 (K): HA 4.829 4.829 4.355 0.474 RESID 31 (K): CA 55.952 55.952 55.936 0.016 RESID 31 (K): CB 33.322 33.322 33.424 -0.102 RESID 31 (K): H 8.713 8.713 8.828 -0.115 RESID 32 (A): N 123.842 123.842 129.628 -5.786 RESID 32 (A): HA 4.125 4.125 4.271 -0.146 RESID 32 (A): CA 52.301 52.301 51.852 0.448 RESID 32 (A): CB 18.956 18.956 20.140 -1.185 RESID 32 (A): H 8.152 8.152 8.204 -0.052 RESID 33 (Q): N 121.807 121.807 119.785 2.022 RESID 33 (Q): HA 4.380 4.380 4.279 0.101 RESID 33 (Q): CA 55.299 55.299 55.365 -0.066 RESID 33 (Q): CB 29.835 29.835 29.426 0.409 RESID 33 (Q): H 8.808 8.808 8.388 0.420 RESID 34 (Q): N 124.320 124.320 124.910 -0.590 RESID 34 (Q): HA 4.212 4.212 4.332 -0.120 RESID 34 (Q): CA 55.368 55.368 55.510 -0.142 RESID 34 (Q): CB 27.615 27.615 29.035 -1.420 RESID 34 (Q): H 9.025 9.025 8.516 0.509 RESID 35 (K): N 126.662 126.662 123.411 3.251 RESID 35 (K): HA 4.441 4.441 4.228 0.213 RESID 35 (K): CA 54.126 54.126 54.253 -0.127 RESID 35 (K): CB 31.475 31.475 32.651 -1.176 RESID 35 (K): H 8.479 8.479 8.488 -0.009 RESID 36 (N): N 118.026 118.026 119.268 -1.242 RESID 36 (N): HA 4.611 4.611 4.556 0.055 RESID 36 (N): CA 53.478 53.478 53.258 0.220 RESID 36 (N): CB 36.839 36.839 36.606 0.233 RESID 36 (N): H 8.062 8.062 8.199 -0.137 RESID 37 (G): N 111.719 111.719 109.397 2.322 RESID 37 (G): CA 45.230 45.230 45.606 -0.376 RESID 37 (G): H 8.285 8.285 8.134 0.151 RESID 38 (Y): N 114.733 114.733 114.839 -0.106 RESID 38 (Y): HA 5.107 5.107 5.018 0.089 RESID 38 (Y): CA 55.398 55.398 55.160 0.238 RESID 38 (Y): CB 39.246 39.246 39.824 -0.578 RESID 38 (Y): H 7.158 7.158 7.209 -0.051 RESID 39 (Q): N 117.964 117.964 117.159 0.805 RESID 39 (Q): HA 5.472 5.472 5.076 0.396 RESID 39 (Q): CA 52.396 52.396 53.846 -1.450 RESID 39 (Q): CB 30.812 30.812 32.858 -2.046 RESID 39 (Q): H 9.401 9.401 8.344 1.057 RESID 40 (E): N 123.527 123.527 121.274 2.253 RESID 40 (E): HA 5.809 5.809 5.569 0.240 RESID 40 (E): CA 54.574 54.574 54.888 -0.314 RESID 40 (E): CB 35.999 35.999 34.417 1.581 RESID 40 (E): H 9.027 9.027 8.698 0.329 RESID 41 (I): N 124.884 124.884 122.430 2.454 RESID 41 (I): HA 4.686 4.686 4.449 0.237 RESID 41 (I): CA 59.126 59.126 60.484 -1.358 RESID 41 (I): CB 42.658 42.658 41.846 0.812 RESID 41 (I): H 8.503 8.503 8.262 0.241 RESID 42 (R): N 127.316 127.316 129.102 -1.786 RESID 42 (R): HA 5.136 5.136 4.699 0.437 RESID 42 (R): CA 54.461 54.461 55.902 -1.441 RESID 42 (R): CB 32.141 32.141 30.709 1.433 RESID 42 (R): H 7.942 7.942 8.581 -0.639 RESID 43 (V): N 126.060 126.060 128.694 -2.634 RESID 43 (V): HA 4.357 4.357 4.174 0.183 RESID 43 (V): CA 61.020 61.020 60.197 0.823 RESID 43 (V): CB 34.375 34.375 31.852 2.523 RESID 43 (V): H 9.158 9.158 9.064 0.094 RESID 44 (E): N 127.592 127.592 129.073 -1.481 RESID 44 (E): HA 4.782 4.782 4.365 0.417 RESID 44 (E): CA 55.944 55.944 56.704 -0.760 RESID 44 (E): CB 31.779 31.779 29.980 1.799 RESID 44 (E): H 9.086 9.086 8.918 0.168 RESID 45 (V): N 126.323 126.323 128.783 -2.460 RESID 45 (V): HA 4.910 4.910 4.728 0.182 RESID 45 (V): CA 61.122 61.122 61.821 -0.699 RESID 45 (V): CB 31.501 31.501 32.201 -0.700 RESID 45 (V): H 8.617 8.617 9.088 -0.471 RESID 46 (M): N 127.658 127.658 124.637 3.021 RESID 46 (M): HA 4.755 4.755 4.868 -0.113 RESID 46 (M): CA 55.999 55.999 54.306 1.693 RESID 46 (M): CB 32.530 32.530 33.149 -0.619 RESID 46 (M): H 8.319 8.319 7.924 0.395 RESID 47 (G): N 119.231 119.231 107.052 12.179 RESID 47 (G): CA 46.863 46.863 45.313 1.550 RESID 47 (G): H 10.065 10.065 8.673 1.392 RESID 48 (G): N 102.924 102.924 105.439 -2.515 RESID 48 (G): CA 43.176 43.176 44.029 -0.853 RESID 48 (G): H 6.639 6.639 7.571 -0.932 RESID 49 (Y): N 120.115 120.115 118.689 1.426 RESID 49 (Y): HA 5.267 5.267 4.975 0.292 RESID 49 (Y): CA 56.991 56.991 57.369 -0.378 RESID 49 (Y): CB 40.490 40.490 38.108 2.382 RESID 49 (Y): H 8.364 8.364 8.453 -0.089 RESID 50 (T): N 117.545 117.545 119.233 -1.688 RESID 50 (T): HA 4.742 4.742 4.324 0.418 RESID 50 (T): CA 59.224 59.224 65.540 -6.316 RESID 50 (T): CB 71.576 71.576 67.831 3.745 RESID 50 (T): H 8.574 8.574 8.388 0.186 RESID 51 (P): HA 4.928 4.928 4.667 0.261 RESID 51 (P): CA 63.206 63.206 63.008 0.198 RESID 51 (P): CB 34.946 34.946 31.218 3.728 RESID 52 (E): N 114.661 114.661 122.030 -7.369 RESID 52 (E): HA 4.468 4.468 4.094 0.374 RESID 52 (E): CA 55.828 55.828 58.826 -2.998 RESID 52 (E): CB 30.239 30.239 30.030 0.209 RESID 52 (E): H 8.351 8.351 8.385 -0.034 RESID 53 (L): N 123.273 123.273 116.457 6.816 RESID 53 (L): HA 5.504 5.504 5.485 0.019 RESID 53 (L): CA 54.005 54.005 52.919 1.086 RESID 53 (L): CB 44.276 44.276 44.202 0.074 RESID 53 (L): H 7.476 7.476 7.578 -0.102 RESID 54 (I): N 121.159 121.159 119.969 1.190 RESID 54 (I): HA 5.238 5.238 5.293 -0.055 RESID 54 (I): CA 59.006 59.006 59.249 -0.243 RESID 54 (I): CB 41.979 41.979 39.158 2.821 RESID 54 (I): H 8.732 8.732 9.197 -0.465 RESID 55 (V): N 123.295 123.295 126.302 -3.007 RESID 55 (V): HA 5.138 5.138 4.962 0.176 RESID 55 (V): CA 61.216 61.216 61.922 -0.706 RESID 55 (V): CB 33.376 33.376 32.257 1.119 RESID 55 (V): H 8.456 8.456 8.920 -0.464 RESID 56 (L): N 129.681 129.681 127.366 2.315 RESID 56 (L): HA 4.637 4.637 5.039 -0.402 RESID 56 (L): CA 53.044 53.044 53.440 -0.396 RESID 56 (L): CB 45.712 45.712 46.570 -0.858 RESID 56 (L): H 9.646 9.646 9.373 0.273 RESID 57 (K): N 121.874 121.874 120.723 1.151 RESID 57 (K): HA 4.815 4.815 4.447 0.368 RESID 57 (K): CA 55.095 55.095 55.191 -0.095 RESID 57 (K): CB 33.701 33.701 33.825 -0.124 RESID 57 (K): H 9.619 9.619 8.652 0.967 RESID 58 (K): N 124.865 124.865 120.745 4.120 RESID 58 (K): HA 3.714 3.714 4.490 -0.776 RESID 58 (K): CA 57.532 57.532 55.569 1.962 RESID 58 (K): CB 33.246 33.246 34.090 -0.844 RESID 58 (K): H 8.793 8.793 8.351 0.442 RESID 59 (S): N 113.482 113.482 118.356 -4.874 RESID 59 (S): HA 4.084 4.084 4.079 0.005 RESID 59 (S): CA 61.005 61.005 59.827 1.178 RESID 59 (S): CB 60.917 60.917 62.604 -1.687 RESID 59 (S): H 8.946 8.946 9.148 -0.202 RESID 60 (V): N 123.081 123.081 121.389 1.692 RESID 60 (V): HA 4.448 4.448 4.600 -0.152 RESID 60 (V): CA 59.101 59.101 58.654 0.447 RESID 60 (V): CB 33.818 33.818 35.416 -1.598 RESID 60 (V): H 6.974 6.974 7.652 -0.678 RESID 61 (P): HA 4.405 4.405 4.601 -0.196 RESID 61 (P): CA 64.752 64.752 62.924 1.828 RESID 61 (P): CB 32.273 32.273 30.309 1.964 RESID 62 (A): N 124.881 124.881 128.769 -3.888 RESID 62 (A): HA 5.452 5.452 5.068 0.384 RESID 62 (A): CA 49.746 49.746 50.212 -0.466 RESID 62 (A): CB 22.483 22.483 21.770 0.713 RESID 62 (A): H 9.244 9.244 8.756 0.488 RESID 63 (R): N 122.869 122.869 122.101 0.768 RESID 63 (R): HA 4.498 4.498 5.415 -0.917 RESID 63 (R): CA 55.022 55.022 53.402 1.620 RESID 63 (R): CB 31.637 31.637 32.776 -1.139 RESID 63 (R): H 8.858 8.858 8.959 -0.101 RESID 64 (I): N 125.797 125.797 124.915 0.882 RESID 64 (I): HA 4.367 4.367 4.345 0.022 RESID 64 (I): CA 60.028 60.028 58.400 1.628 RESID 64 (I): CB 37.499 37.499 37.064 0.435 RESID 64 (I): H 9.033 9.033 8.811 0.222 RESID 65 (V): N 127.998 127.998 128.773 -0.775 RESID 65 (V): HA 4.122 4.122 4.202 -0.080 RESID 65 (V): CA 61.697 61.697 62.139 -0.442 RESID 65 (V): CB 32.480 32.480 31.184 1.296 RESID 65 (V): H 8.800 8.800 8.869 -0.069 RESID 66 (F): N 126.431 126.431 128.801 -2.370 RESID 66 (F): HA 5.190 5.190 5.161 0.029 RESID 66 (F): CA 58.012 58.012 57.118 0.894 RESID 66 (F): CB 41.731 41.731 40.151 1.580 RESID 66 (F): H 9.536 9.536 9.452 0.084 RESID 67 (D): N 123.469 123.469 125.181 -1.712 RESID 67 (D): HA 4.986 4.986 5.005 -0.019 RESID 67 (D): CA 52.158 52.158 53.206 -1.048 RESID 67 (D): CB 42.083 42.083 42.641 -0.558 RESID 67 (D): H 8.806 8.806 9.037 -0.231 RESID 68 (R): N 124.864 124.864 128.599 -3.735 RESID 68 (R): HA 4.760 4.760 4.478 0.282 RESID 68 (R): CA 58.018 58.018 56.385 1.633 RESID 68 (R): CB 30.605 30.605 30.062 0.543 RESID 68 (R): H 8.598 8.598 8.114 0.484 RESID 69 (K): N 126.910 126.910 128.240 -1.330 RESID 69 (K): HA 4.662 4.662 4.376 0.286 RESID 69 (K): CA 55.222 55.222 56.931 -1.709 RESID 69 (K): CB 34.788 34.788 33.625 1.163 RESID 69 (K): H 8.348 8.348 8.869 -0.521 RESID 70 (D): N 119.420 119.420 119.571 -0.151 RESID 70 (D): HA 5.085 5.085 4.975 0.110 RESID 70 (D): CA 49.872 49.872 50.971 -1.099 RESID 70 (D): CB 45.194 45.194 42.796 2.398 RESID 70 (D): H 6.675 6.675 7.911 -1.236 RESID 71 (P): HA 4.589 4.589 4.494 0.095 RESID 71 (P): CA 63.781 63.781 62.555 1.226 RESID 72 (S): N 121.578 121.578 117.431 4.147 RESID 72 (S): HA 4.462 4.462 4.477 -0.015 RESID 72 (S): CA 57.029 57.029 55.204 1.825 RESID 72 (S): CB 63.781 63.781 64.198 -0.417 RESID 72 (S): H 8.624 8.624 7.647 0.977 RESID 73 (P): HA 4.348 4.348 4.349 -0.001 RESID 73 (P): CA 64.297 64.297 64.477 -0.180 RESID 74 (C): N 114.456 114.456 116.145 -1.689 RESID 74 (C): HA 4.320 4.320 4.337 -0.017 RESID 74 (C): CA 60.192 60.192 60.657 -0.465 RESID 74 (C): CB 27.035 27.035 27.139 -0.104 RESID 74 (C): H 8.010 8.010 7.737 0.273 RESID 75 (L): N 120.476 120.476 118.178 2.298 RESID 75 (L): HA 4.546 4.546 4.456 0.090 RESID 75 (L): CA 53.987 53.987 54.308 -0.321 RESID 75 (L): CB 41.083 41.083 42.140 -1.057 RESID 75 (L): H 7.629 7.629 7.369 0.260 RESID 76 (D): N 117.861 117.861 119.358 -1.497 RESID 76 (D): HA 4.466 4.466 4.429 0.037 RESID 76 (D): CB 41.608 41.608 42.026 -0.418 RESID 76 (D): H 7.465 7.465 7.337 0.128 RESID 77 (Q): HA 5.368 5.368 4.914 0.454 RESID 77 (Q): CA 53.830 53.830 54.940 -1.110 RESID 77 (Q): CB 33.290 33.290 32.759 0.531 RESID 78 (I): N 123.134 123.134 123.000 0.134 RESID 78 (I): HA 4.893 4.893 4.503 0.390 RESID 78 (I): CA 56.862 56.862 59.865 -3.003 RESID 78 (I): CB 42.611 42.611 41.363 1.248 RESID 78 (I): H 9.043 9.043 9.145 -0.102 RESID 79 (V): N 125.068 125.068 128.719 -3.651 RESID 79 (V): HA 4.911 4.911 5.416 -0.505 RESID 79 (V): CB 35.336 35.336 35.216 0.120 RESID 79 (V): H 8.911 8.911 8.123 0.788 RESID 80 (F): N 123.479 123.479 127.666 -4.187 RESID 80 (F): HA 5.574 5.574 5.239 0.335 RESID 80 (F): CA 53.684 53.684 55.759 -2.075 RESID 80 (F): CB 39.905 39.905 39.204 0.701 RESID 80 (F): H 8.628 8.628 9.528 -0.900 RESID 81 (P): HA 4.427 4.427 4.414 0.013 RESID 81 (P): CA 65.254 65.254 65.159 0.094 RESID 81 (P): CB 32.319 32.319 31.577 0.742 RESID 82 (D): N 114.119 114.119 116.819 -2.700 RESID 82 (D): HA 4.484 4.484 4.796 -0.312 RESID 82 (D): CA 55.569 55.569 55.449 0.120 RESID 82 (D): CB 41.625 41.625 41.772 -0.147 RESID 82 (D): H 8.692 8.692 8.629 0.063 RESID 83 (F): N 113.198 113.198 118.596 -5.398 RESID 83 (F): HA 4.618 4.618 4.719 -0.101 RESID 83 (F): CA 57.454 57.454 58.582 -1.128 RESID 83 (F): CB 41.445 41.445 40.802 0.643 RESID 83 (F): H 7.434 7.434 7.844 -0.410 RESID 84 (G): N 108.212 108.212 109.345 -1.133 RESID 84 (G): CA 46.552 46.552 45.537 1.015 RESID 84 (G): H 7.677 7.677 8.658 -0.981 RESID 85 (V): N 117.875 117.875 122.515 -4.640 RESID 85 (V): HA 4.270 4.270 4.151 0.119 RESID 85 (V): CA 61.664 61.664 61.711 -0.047 RESID 85 (V): CB 34.286 34.286 32.707 1.579 RESID 85 (V): H 7.075 7.075 7.488 -0.413 RESID 86 (H): N 129.355 129.355 124.344 5.011 RESID 86 (H): HA 5.204 5.204 5.588 -0.384 RESID 86 (H): CA 55.513 55.513 53.273 2.240 RESID 86 (H): CB 31.131 31.131 30.808 0.323 RESID 86 (H): H 8.921 8.921 8.342 0.579 RESID 87 (A): N 126.717 126.717 126.454 0.263 RESID 87 (A): HA 4.749 4.749 4.725 0.024 RESID 87 (A): CA 50.886 50.886 50.583 0.303 RESID 87 (A): CB 22.088 22.088 22.891 -0.803 RESID 87 (A): H 8.799 8.799 9.200 -0.401 RESID 88 (N): N 119.348 119.348 119.237 0.111 RESID 88 (N): HA 5.125 5.125 4.979 0.146 RESID 88 (N): CA 51.796 51.796 52.160 -0.364 RESID 88 (N): CB 39.015 39.015 39.953 -0.938 RESID 88 (N): H 8.230 8.230 8.371 -0.141 RESID 89 (L): N 122.766 122.766 125.494 -2.728 RESID 89 (L): HA 4.440 4.440 4.718 -0.278 RESID 89 (L): CA 50.791 50.791 51.673 -0.882 RESID 89 (L): CB 42.662 42.662 42.898 -0.236 RESID 89 (L): H 8.356 8.356 8.839 -0.483 RESID 90 (P): HA 4.434 4.434 4.581 -0.147 RESID 90 (P): CA 61.669 61.669 62.190 -0.521 RESID 91 (M): N 121.751 121.751 125.578 -3.827 RESID 91 (M): HA 4.144 4.144 4.157 -0.013 RESID 91 (M): CA 55.460 55.460 55.461 -0.001 RESID 91 (M): CB 30.951 30.951 32.289 -1.338 RESID 91 (M): H 8.709 8.709 8.575 0.134 RESID 92 (G): N 112.856 112.856 113.950 -1.094 RESID 92 (G): CA 46.265 46.265 45.049 1.216 RESID 92 (G): H 8.325 8.325 8.617 -0.292 RESID 93 (E): N 116.930 116.930 118.944 -2.014 RESID 93 (E): HA 4.747 4.747 4.741 0.006 RESID 93 (E): CA 54.151 54.151 54.614 -0.463 RESID 93 (E): CB 33.784 33.784 33.223 0.561 RESID 93 (E): H 7.331 7.331 7.948 -0.617 RESID 94 (E): N 119.837 119.837 119.329 0.508 RESID 94 (E): HA 5.103 5.103 5.249 -0.146 RESID 94 (E): CA 55.340 55.340 55.392 -0.052 RESID 94 (E): CB 31.196 31.196 31.485 -0.289 RESID 94 (E): H 8.418 8.418 8.681 -0.263 RESID 95 (Y): N 124.949 124.949 125.601 -0.652 RESID 95 (Y): HA 4.637 4.637 4.813 -0.176 RESID 95 (Y): CA 58.125 58.125 57.322 0.803 RESID 95 (Y): CB 43.144 43.144 41.709 1.435 RESID 95 (Y): H 9.059 9.059 9.285 -0.226 RESID 96 (V): N 128.075 128.075 126.494 1.581 RESID 96 (V): HA 4.440 4.440 4.980 -0.540 RESID 96 (V): CA 61.772 61.772 60.022 1.750 RESID 96 (V): CB 32.805 32.805 34.129 -1.324 RESID 96 (V): H 7.795 7.795 8.256 -0.461 RESID 97 (V): N 129.541 129.541 128.708 0.833 RESID 97 (V): HA 3.917 3.917 4.278 -0.361 RESID 97 (V): CA 61.821 61.821 60.742 1.079 RESID 97 (V): CB 33.313 33.313 32.982 0.331 RESID 97 (V): H 9.110 9.110 8.820 0.290 RESID 98 (E): N 127.575 127.575 128.948 -1.373 RESID 98 (E): HA 5.237 5.237 4.806 0.431 RESID 98 (E): CA 54.576 54.576 56.193 -1.617 RESID 98 (E): CB 30.995 30.995 30.370 0.625 RESID 98 (E): H 8.166 8.166 8.702 -0.536 RESID 99 (I): N 118.374 118.374 120.933 -2.559 RESID 99 (I): HA 4.386 4.386 4.540 -0.154 RESID 99 (I): CA 59.143 59.143 59.054 0.089 RESID 99 (I): CB 43.580 43.580 41.919 1.661 RESID 99 (I): H 7.881 7.881 8.837 -0.956 RESID 100 (T): N 119.619 119.619 117.468 2.151 RESID 100 (T): HA 4.717 4.717 5.106 -0.389 RESID 100 (T): CA 58.983 58.983 59.080 -0.097 RESID 100 (T): CB 69.121 69.121 69.453 -0.332 RESID 100 (T): H 8.885 8.885 8.396 0.489 RESID 101 (P): HA 4.620 4.620 4.655 -0.035 RESID 101 (P): CA 62.096 62.096 62.788 -0.692 RESID 101 (P): CB 32.296 32.296 31.923 0.373 RESID 102 (E): N 124.589 124.589 123.416 1.173 RESID 102 (E): HA 4.379 4.379 4.396 -0.017 RESID 102 (E): CA 56.649 56.649 56.336 0.313 RESID 102 (E): CB 30.740 30.740 29.951 0.789 RESID 102 (E): H 8.574 8.574 8.427 0.147 RESID 103 (Q): N 118.304 118.304 117.325 0.979 RESID 103 (Q): HA 4.662 4.662 4.503 0.159 RESID 103 (Q): CA 53.956 53.956 55.013 -1.057 RESID 103 (Q): CB 31.762 31.762 32.029 -0.267 RESID 103 (Q): H 8.518 8.518 7.609 0.909 RESID 104 (A): N 124.603 124.603 126.616 -2.013 RESID 104 (A): HA 4.195 4.195 4.679 -0.484 RESID 104 (A): CA 51.886 51.886 52.077 -0.191 RESID 104 (A): CB 19.377 19.377 19.339 0.038 RESID 104 (A): H 8.575 8.575 8.490 0.085 RESID 105 (G): N 108.486 108.486 111.903 -3.417 RESID 105 (G): CA 44.726 44.726 45.320 -0.594 RESID 105 (G): H 8.710 8.710 8.249 0.461 RESID 106 (E): N 118.462 118.462 120.411 -1.949 RESID 106 (E): HA 5.098 5.098 5.230 -0.132 RESID 106 (E): CA 54.382 54.382 55.831 -1.450 RESID 106 (E): CB 31.878 31.878 31.203 0.675 RESID 106 (E): H 7.620 7.620 8.201 -0.581 RESID 107 (F): N 123.388 123.388 125.263 -1.875 RESID 107 (F): HA 4.999 4.999 4.856 0.143 RESID 107 (F): CA 56.623 56.623 57.062 -0.438 RESID 107 (F): CB 43.035 43.035 43.526 -0.491 RESID 107 (F): H 9.381 9.381 9.539 -0.158 RESID 108 (S): N 117.621 117.621 115.236 2.385 RESID 108 (S): HA 5.137 5.137 5.291 -0.154 RESID 108 (S): CA 58.465 58.465 57.078 1.387 RESID 108 (S): CB 65.864 65.864 66.420 -0.556 RESID 108 (S): H 8.846 8.846 9.484 -0.638 RESID 109 (F): N 116.119 116.119 115.523 0.596 RESID 109 (F): HA 5.154 5.154 4.810 0.344 RESID 109 (F): CA 55.800 55.800 56.541 -0.741 RESID 109 (F): CB 39.858 39.858 40.828 -0.970 RESID 109 (F): H 7.646 7.646 8.310 -0.664 RESID 110 (A): N 121.615 121.615 124.238 -2.623 RESID 110 (A): HA 5.258 5.258 5.003 0.255 RESID 110 (A): CA 50.940 50.940 52.101 -1.161 RESID 110 (A): CB 24.724 24.724 22.108 2.616 RESID 110 (A): H 8.826 8.826 7.940 0.886 RESID 111 (C): N 114.162 114.162 118.877 -4.715 RESID 111 (C): HA 5.372 5.372 4.807 0.565 RESID 111 (C): CA 55.651 55.651 58.138 -2.486 RESID 111 (C): CB 33.551 33.551 29.659 3.892 RESID 111 (C): H 7.820 7.820 8.887 -1.067 RESID 112 (G): N 108.348 108.348 113.215 -4.867 RESID 112 (G): H 8.277 8.277 8.593 -0.316 RESID 117 (H): N 117.324 117.324 119.221 -1.897 RESID 117 (H): HA 4.540 4.540 4.754 -0.214 RESID 117 (H): CA 56.897 56.897 55.780 1.117 RESID 117 (H): CB 29.675 29.675 32.007 -2.332 RESID 117 (H): H 8.670 8.670 8.790 -0.120 RESID 118 (G): N 109.716 109.716 110.799 -1.083 RESID 118 (G): CA 43.143 43.143 44.500 -1.357 RESID 118 (G): H 8.350 8.350 8.120 0.230 RESID 119 (K): N 120.631 120.631 126.011 -5.380 RESID 119 (K): HA 4.949 4.949 5.066 -0.117 RESID 119 (K): CA 55.192 55.192 54.460 0.732 RESID 119 (K): CB 36.931 36.931 37.144 -0.213 RESID 119 (K): H 8.561 8.561 8.889 -0.328 RESID 120 (M): N 123.525 123.525 123.772 -0.247 RESID 120 (M): HA 5.565 5.565 5.330 0.235 RESID 120 (M): CA 53.142 53.142 54.871 -1.729 RESID 120 (M): CB 37.448 37.448 37.714 -0.266 RESID 120 (M): H 9.329 9.329 9.207 0.122 RESID 121 (I): N 127.707 127.707 126.463 1.244 RESID 121 (I): HA 4.890 4.890 4.996 -0.106 RESID 121 (I): CA 60.048 60.048 60.290 -0.242 RESID 121 (I): CB 39.806 39.806 40.260 -0.454 RESID 121 (I): H 9.471 9.471 9.328 0.143 RESID 122 (V): N 127.738 127.738 127.777 -0.039 RESID 122 (V): HA 4.994 4.994 4.880 0.114 RESID 122 (V): CA 60.618 60.618 61.194 -0.576 RESID 122 (V): CB 33.297 33.297 32.713 0.584 RESID 122 (V): H 9.350 9.350 9.092 0.258 N HA C CA CB H RESID 29 (G): -1.182 ----- ----- 0.218 ----- 0.466 RESID 30 (Q): 0.638 -0.113 ----- 0.208 -0.825 -0.679 RESID 31 (K): -1.260 0.474 ----- 0.016 -0.102 -0.115 RESID 32 (A): -5.786 -0.146 ----- 0.448 -1.185 -0.052 RESID 33 (Q): 2.022 0.101 ----- -0.066 0.409 0.420 RESID 34 (Q): -0.590 -0.120 ----- -0.142 -1.420 0.509 RESID 35 (K): 3.251 0.213 ----- -0.127 -1.176 -0.009 RESID 36 (N): -1.242 0.055 ----- 0.220 0.233 -0.137 RESID 37 (G): 2.322 ----- ----- -0.376 ----- 0.151 RESID 38 (Y): -0.106 0.089 ----- 0.238 -0.578 -0.051 RESID 39 (Q): 0.805 0.396 ----- -1.450 -2.046 1.057 RESID 40 (E): 2.253 0.240 ----- -0.314 1.581 0.329 RESID 41 (I): 2.454 0.237 ----- -1.358 0.812 0.241 RESID 42 (R): -1.786 0.437 ----- -1.441 1.433 -0.639 RESID 43 (V): -2.634 0.183 ----- 0.823 2.523 0.094 RESID 44 (E): -1.481 0.417 ----- -0.760 1.799 0.168 RESID 45 (V): -2.460 0.182 ----- -0.699 -0.700 -0.471 RESID 46 (M): 3.021 -0.113 ----- 1.693 -0.619 0.395 RESID 47 (G): 12.179 ----- ----- 1.550 ----- 1.392 RESID 48 (G): -2.515 ----- ----- -0.853 ----- -0.932 RESID 49 (Y): 1.426 0.292 ----- -0.378 2.382 -0.089 RESID 50 (T): -1.688 0.418 ----- -6.316 3.745 0.186 RESID 51 (P): ----- 0.261 ----- 0.198 3.728 ----- RESID 52 (E): -7.369 0.374 ----- -2.998 0.209 -0.034 RESID 53 (L): 6.816 0.019 ----- 1.086 0.074 -0.102 RESID 54 (I): 1.190 -0.055 ----- -0.243 2.821 -0.465 RESID 55 (V): -3.007 0.176 ----- -0.706 1.119 -0.464 RESID 56 (L): 2.315 -0.402 ----- -0.396 -0.858 0.273 RESID 57 (K): 1.151 0.368 ----- -0.095 -0.124 0.967 RESID 58 (K): 4.120 -0.776 ----- 1.962 -0.844 0.442 RESID 59 (S): -4.874 0.005 ----- 1.178 -1.687 -0.202 RESID 60 (V): 1.692 -0.152 ----- 0.447 -1.598 -0.678 RESID 61 (P): ----- -0.196 ----- 1.828 1.964 ----- RESID 62 (A): -3.888 0.384 ----- -0.466 0.713 0.488 RESID 63 (R): 0.768 -0.917 ----- 1.620 -1.139 -0.101 RESID 64 (I): 0.882 0.022 ----- 1.628 0.435 0.222 RESID 65 (V): -0.775 -0.080 ----- -0.442 1.296 -0.069 RESID 66 (F): -2.370 0.029 ----- 0.894 1.580 0.084 RESID 67 (D): -1.712 -0.019 ----- -1.048 -0.558 -0.231 RESID 68 (R): -3.735 0.282 ----- 1.633 0.543 0.484 RESID 69 (K): -1.330 0.286 ----- -1.709 1.163 -0.521 RESID 70 (D): -0.151 0.110 ----- -1.099 2.398 -1.236 RESID 71 (P): ----- 0.095 ----- 1.226 ----- ----- RESID 72 (S): 4.147 -0.015 ----- 1.825 -0.417 0.977 RESID 73 (P): ----- -0.001 ----- -0.180 ----- ----- RESID 74 (C): -1.689 -0.017 ----- -0.465 -0.104 0.273 RESID 75 (L): 2.298 0.090 ----- -0.321 -1.057 0.260 RESID 76 (D): -1.497 0.037 ----- ----- -0.418 0.128 RESID 77 (Q): ----- 0.454 ----- -1.110 0.531 ----- RESID 78 (I): 0.134 0.390 ----- -3.003 1.248 -0.102 RESID 79 (V): -3.651 -0.505 ----- ----- 0.120 0.788 RESID 80 (F): -4.187 0.335 ----- -2.075 0.701 -0.900 RESID 81 (P): ----- 0.013 ----- 0.094 0.742 ----- RESID 82 (D): -2.700 -0.312 ----- 0.120 -0.147 0.063 RESID 83 (F): -5.398 -0.101 ----- -1.128 0.643 -0.410 RESID 84 (G): -1.133 ----- ----- 1.015 ----- -0.981 RESID 85 (V): -4.640 0.119 ----- -0.047 1.579 -0.413 RESID 86 (H): 5.011 -0.384 ----- 2.240 0.323 0.579 RESID 87 (A): 0.263 0.024 ----- 0.303 -0.803 -0.401 RESID 88 (N): 0.111 0.146 ----- -0.364 -0.938 -0.141 RESID 89 (L): -2.728 -0.278 ----- -0.882 -0.236 -0.483 RESID 90 (P): ----- -0.147 ----- -0.521 ----- ----- RESID 91 (M): -3.827 -0.013 ----- -0.001 -1.338 0.134 RESID 92 (G): -1.094 ----- ----- 1.216 ----- -0.292 RESID 93 (E): -2.014 0.006 ----- -0.463 0.561 -0.617 RESID 94 (E): 0.508 -0.146 ----- -0.052 -0.289 -0.263 RESID 95 (Y): -0.652 -0.176 ----- 0.803 1.435 -0.226 RESID 96 (V): 1.581 -0.540 ----- 1.750 -1.324 -0.461 RESID 97 (V): 0.833 -0.361 ----- 1.079 0.331 0.290 RESID 98 (E): -1.373 0.431 ----- -1.617 0.625 -0.536 RESID 99 (I): -2.559 -0.154 ----- 0.089 1.661 -0.956 RESID 100 (T): 2.151 -0.389 ----- -0.097 -0.332 0.489 RESID 101 (P): ----- -0.035 ----- -0.692 0.373 ----- RESID 102 (E): 1.173 -0.017 ----- 0.313 0.789 0.147 RESID 103 (Q): 0.979 0.159 ----- -1.057 -0.267 0.909 RESID 104 (A): -2.013 -0.484 ----- -0.191 0.038 0.085 RESID 105 (G): -3.417 ----- ----- -0.594 ----- 0.461 RESID 106 (E): -1.949 -0.132 ----- -1.450 0.675 -0.581 RESID 107 (F): -1.875 0.143 ----- -0.438 -0.491 -0.158 RESID 108 (S): 2.385 -0.154 ----- 1.387 -0.556 -0.638 RESID 109 (F): 0.596 0.344 ----- -0.741 -0.970 -0.664 RESID 110 (A): -2.623 0.255 ----- -1.161 2.616 0.886 RESID 111 (C): -4.715 0.565 ----- -2.486 3.892 -1.067 RESID 112 (G): -4.867 ----- ----- ----- ----- -0.316 RESID 117 (H): -1.897 -0.214 ----- 1.117 -2.332 -0.120 RESID 118 (G): -1.083 ----- ----- -1.357 ----- 0.230 RESID 119 (K): -5.380 -0.117 ----- 0.732 -0.213 -0.328 RESID 120 (M): -0.247 0.235 ----- -1.729 -0.266 0.122 RESID 121 (I): 1.244 -0.106 ----- -0.242 -0.454 0.143 RESID 122 (V): -0.039 0.114 ----- -0.576 0.584 0.258 DATA CS_STAT_INFO N RMS: 3.053 ppm Count: 83 Average Difference: 0.614 +/- 3.008 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 97 Average Difference: -0.038 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 87 Average Difference: 0.176 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 78 Average Difference: -0.308 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 83 Average Difference: 0.028 +/- 0.522 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 122.950 -2.984 RESID 28 (M): H 8.438 8.438 8.244 0.194 RESID 29 (G): N 109.326 109.326 110.255 -0.929 RESID 29 (G): CA 44.803 44.803 44.317 0.486 RESID 29 (G): H 8.343 8.343 8.388 -0.045 RESID 30 (Q): N 121.171 121.171 119.477 1.694 RESID 30 (Q): HA 4.548 4.548 4.605 -0.057 RESID 30 (Q): CA 54.981 54.981 54.108 0.873 RESID 30 (Q): CB 30.824 30.824 32.408 -1.584 RESID 30 (Q): H 8.174 8.174 8.830 -0.656 RESID 31 (K): N 125.160 125.160 125.636 -0.476 RESID 31 (K): HA 4.829 4.829 4.357 0.472 RESID 31 (K): CA 55.952 55.952 55.921 0.031 RESID 31 (K): CB 33.322 33.322 33.409 -0.087 RESID 31 (K): H 8.713 8.713 8.772 -0.059 RESID 32 (A): N 123.842 123.842 129.452 -5.610 RESID 32 (A): HA 4.125 4.125 4.234 -0.109 RESID 32 (A): CA 52.301 52.301 52.040 0.261 RESID 32 (A): CB 18.956 18.956 19.984 -1.028 RESID 32 (A): H 8.152 8.152 8.119 0.033 RESID 33 (Q): N 121.807 121.807 120.643 1.164 RESID 33 (Q): HA 4.380 4.380 4.329 0.051 RESID 33 (Q): CA 55.299 55.299 55.333 -0.034 RESID 33 (Q): CB 29.835 29.835 29.732 0.103 RESID 33 (Q): H 8.808 8.808 8.493 0.315 RESID 34 (Q): N 124.320 124.320 123.860 0.460 RESID 34 (Q): HA 4.212 4.212 4.345 -0.133 RESID 34 (Q): CA 55.368 55.368 55.434 -0.066 RESID 34 (Q): CB 27.615 27.615 29.403 -1.788 RESID 34 (Q): H 9.025 9.025 8.518 0.507 RESID 35 (K): N 126.662 126.662 123.578 3.084 RESID 35 (K): HA 4.441 4.441 4.266 0.175 RESID 35 (K): CA 54.126 54.126 54.319 -0.193 RESID 35 (K): CB 31.475 31.475 32.885 -1.410 RESID 35 (K): H 8.479 8.479 8.614 -0.135 RESID 36 (N): N 118.026 118.026 118.574 -0.548 RESID 36 (N): HA 4.611 4.611 4.523 0.088 RESID 36 (N): CA 53.478 53.478 53.618 -0.140 RESID 36 (N): CB 36.839 36.839 37.251 -0.412 RESID 36 (N): H 8.062 8.062 8.160 -0.098 RESID 37 (G): N 111.719 111.719 108.602 3.117 RESID 37 (G): CA 45.230 45.230 45.536 -0.306 RESID 37 (G): H 8.285 8.285 8.177 0.108 RESID 38 (Y): N 114.733 114.733 114.249 0.484 RESID 38 (Y): HA 5.107 5.107 5.301 -0.194 RESID 38 (Y): CA 55.398 55.398 55.204 0.194 RESID 38 (Y): CB 39.246 39.246 40.276 -1.030 RESID 38 (Y): H 7.158 7.158 7.164 -0.006 RESID 39 (Q): N 117.964 117.964 117.254 0.710 RESID 39 (Q): HA 5.472 5.472 5.119 0.353 RESID 39 (Q): CA 52.396 52.396 53.800 -1.404 RESID 39 (Q): CB 30.812 30.812 32.525 -1.713 RESID 39 (Q): H 9.401 9.401 8.942 0.459 RESID 40 (E): N 123.527 123.527 121.549 1.978 RESID 40 (E): HA 5.809 5.809 5.605 0.204 RESID 40 (E): CA 54.574 54.574 54.741 -0.167 RESID 40 (E): CB 35.999 35.999 34.445 1.554 RESID 40 (E): H 9.027 9.027 8.936 0.091 RESID 41 (I): N 124.884 124.884 123.129 1.755 RESID 41 (I): HA 4.686 4.686 4.535 0.151 RESID 41 (I): CA 59.126 59.126 60.258 -1.132 RESID 41 (I): CB 42.658 42.658 42.054 0.604 RESID 41 (I): H 8.503 8.503 8.238 0.265 RESID 42 (R): N 127.316 127.316 129.208 -1.892 RESID 42 (R): HA 5.136 5.136 4.502 0.634 RESID 42 (R): CA 54.461 54.461 55.934 -1.474 RESID 42 (R): CB 32.141 32.141 30.289 1.852 RESID 42 (R): H 7.942 7.942 8.685 -0.743 RESID 43 (V): N 126.060 126.060 128.654 -2.594 RESID 43 (V): HA 4.357 4.357 4.156 0.201 RESID 43 (V): CA 61.020 61.020 61.684 -0.663 RESID 43 (V): CB 34.375 34.375 32.300 2.075 RESID 43 (V): H 9.158 9.158 8.986 0.172 RESID 44 (E): N 127.592 127.592 129.474 -1.882 RESID 44 (E): HA 4.782 4.782 4.317 0.465 RESID 44 (E): CA 55.944 55.944 56.649 -0.705 RESID 44 (E): CB 31.779 31.779 30.151 1.628 RESID 44 (E): H 9.086 9.086 8.931 0.155 RESID 45 (V): N 126.323 126.323 128.558 -2.235 RESID 45 (V): HA 4.910 4.910 4.727 0.183 RESID 45 (V): CA 61.122 61.122 62.063 -0.941 RESID 45 (V): CB 31.501 31.501 32.047 -0.546 RESID 45 (V): H 8.617 8.617 8.959 -0.342 RESID 46 (M): N 127.658 127.658 124.635 3.023 RESID 46 (M): HA 4.755 4.755 4.814 -0.059 RESID 46 (M): CA 55.999 55.999 54.368 1.631 RESID 46 (M): CB 32.530 32.530 33.271 -0.741 RESID 46 (M): H 8.319 8.319 7.772 0.547 RESID 47 (G): N 119.231 119.231 107.433 11.798 RESID 47 (G): CA 46.863 46.863 44.892 1.971 RESID 47 (G): H 10.065 10.065 8.617 1.448 RESID 48 (G): N 102.924 102.924 105.475 -2.551 RESID 48 (G): CA 43.176 43.176 44.802 -1.626 RESID 48 (G): H 6.639 6.639 7.704 -1.065 RESID 49 (Y): N 120.115 120.115 119.389 0.726 RESID 49 (Y): HA 5.267 5.267 5.073 0.194 RESID 49 (Y): CA 56.991 56.991 57.356 -0.365 RESID 49 (Y): CB 40.490 40.490 39.597 0.893 RESID 49 (Y): H 8.364 8.364 8.323 0.041 RESID 50 (T): N 117.545 117.545 118.829 -1.284 RESID 50 (T): HA 4.742 4.742 4.392 0.350 RESID 50 (T): CA 59.224 59.224 64.478 -5.254 RESID 50 (T): CB 71.576 71.576 67.602 3.974 RESID 50 (T): H 8.574 8.574 8.366 0.208 RESID 51 (P): HA 4.928 4.928 4.574 0.354 RESID 51 (P): CA 63.206 63.206 62.867 0.339 RESID 51 (P): CB 34.946 34.946 31.391 3.555 RESID 52 (E): N 114.661 114.661 122.098 -7.437 RESID 52 (E): HA 4.468 4.468 3.977 0.491 RESID 52 (E): CA 55.828 55.828 58.849 -3.022 RESID 52 (E): CB 30.239 30.239 29.864 0.374 RESID 52 (E): H 8.351 8.351 8.471 -0.120 RESID 53 (L): N 123.273 123.273 116.117 7.156 RESID 53 (L): HA 5.504 5.504 5.534 -0.030 RESID 53 (L): CA 54.005 54.005 52.634 1.371 RESID 53 (L): CB 44.276 44.276 44.151 0.125 RESID 53 (L): H 7.476 7.476 7.555 -0.079 RESID 54 (I): N 121.159 121.159 119.897 1.262 RESID 54 (I): HA 5.238 5.238 5.215 0.023 RESID 54 (I): CA 59.006 59.006 59.357 -0.351 RESID 54 (I): CB 41.979 41.979 39.109 2.870 RESID 54 (I): H 8.732 8.732 9.317 -0.585 RESID 55 (V): N 123.295 123.295 126.355 -3.060 RESID 55 (V): HA 5.138 5.138 4.942 0.196 RESID 55 (V): CA 61.216 61.216 61.996 -0.780 RESID 55 (V): CB 33.376 33.376 32.341 1.035 RESID 55 (V): H 8.456 8.456 8.883 -0.427 RESID 56 (L): N 129.681 129.681 127.367 2.314 RESID 56 (L): HA 4.637 4.637 5.061 -0.424 RESID 56 (L): CA 53.044 53.044 53.450 -0.406 RESID 56 (L): CB 45.712 45.712 46.614 -0.902 RESID 56 (L): H 9.646 9.646 9.274 0.372 RESID 57 (K): N 121.874 121.874 119.690 2.184 RESID 57 (K): HA 4.815 4.815 4.662 0.153 RESID 57 (K): CA 55.095 55.095 55.137 -0.042 RESID 57 (K): CB 33.701 33.701 34.073 -0.372 RESID 57 (K): H 9.619 9.619 8.880 0.739 RESID 58 (K): N 124.865 124.865 120.816 4.049 RESID 58 (K): HA 3.714 3.714 4.562 -0.848 RESID 58 (K): CA 57.532 57.532 55.482 2.050 RESID 58 (K): CB 33.246 33.246 34.141 -0.895 RESID 58 (K): H 8.793 8.793 7.948 0.845 RESID 59 (S): N 113.482 113.482 117.866 -4.384 RESID 59 (S): HA 4.084 4.084 4.094 -0.010 RESID 59 (S): CA 61.005 61.005 59.793 1.212 RESID 59 (S): CB 60.917 60.917 62.689 -1.772 RESID 59 (S): H 8.946 8.946 9.060 -0.114 RESID 60 (V): N 123.081 123.081 121.745 1.336 RESID 60 (V): HA 4.448 4.448 4.584 -0.136 RESID 60 (V): CA 59.101 59.101 58.111 0.990 RESID 60 (V): CB 33.818 33.818 34.920 -1.102 RESID 60 (V): H 6.974 6.974 7.487 -0.513 RESID 61 (P): HA 4.405 4.405 4.583 -0.178 RESID 61 (P): CA 64.752 64.752 62.856 1.896 RESID 61 (P): CB 32.273 32.273 31.354 0.919 RESID 62 (A): N 124.881 124.881 126.540 -1.659 RESID 62 (A): HA 5.452 5.452 5.289 0.163 RESID 62 (A): CA 49.746 49.746 50.263 -0.517 RESID 62 (A): CB 22.483 22.483 22.732 -0.249 RESID 62 (A): H 9.244 9.244 9.153 0.091 RESID 63 (R): N 122.869 122.869 122.530 0.339 RESID 63 (R): HA 4.498 4.498 5.437 -0.939 RESID 63 (R): CA 55.022 55.022 53.532 1.490 RESID 63 (R): CB 31.637 31.637 32.755 -1.118 RESID 63 (R): H 8.858 8.858 9.108 -0.250 RESID 64 (I): N 125.797 125.797 125.332 0.465 RESID 64 (I): HA 4.367 4.367 4.189 0.178 RESID 64 (I): CA 60.028 60.028 58.486 1.542 RESID 64 (I): CB 37.499 37.499 37.106 0.393 RESID 64 (I): H 9.033 9.033 8.876 0.157 RESID 65 (V): N 127.998 127.998 128.725 -0.727 RESID 65 (V): HA 4.122 4.122 4.155 -0.033 RESID 65 (V): CA 61.697 61.697 62.386 -0.689 RESID 65 (V): CB 32.480 32.480 31.411 1.069 RESID 65 (V): H 8.800 8.800 8.843 -0.043 RESID 66 (F): N 126.431 126.431 128.557 -2.126 RESID 66 (F): HA 5.190 5.190 5.215 -0.025 RESID 66 (F): CA 58.012 58.012 56.876 1.136 RESID 66 (F): CB 41.731 41.731 39.919 1.812 RESID 66 (F): H 9.536 9.536 9.428 0.108 RESID 67 (D): N 123.469 123.469 125.849 -2.380 RESID 67 (D): HA 4.986 4.986 5.040 -0.054 RESID 67 (D): CA 52.158 52.158 53.876 -1.718 RESID 67 (D): CB 42.083 42.083 42.534 -0.451 RESID 67 (D): H 8.806 8.806 8.788 0.018 RESID 68 (R): N 124.864 124.864 128.573 -3.709 RESID 68 (R): HA 4.760 4.760 4.287 0.473 RESID 68 (R): CA 58.018 58.018 56.547 1.471 RESID 68 (R): CB 30.605 30.605 29.904 0.701 RESID 68 (R): H 8.598 8.598 8.469 0.129 RESID 69 (K): N 126.910 126.910 127.446 -0.536 RESID 69 (K): HA 4.662 4.662 4.397 0.265 RESID 69 (K): CA 55.222 55.222 56.581 -1.359 RESID 69 (K): CB 34.788 34.788 33.657 1.131 RESID 69 (K): H 8.348 8.348 8.863 -0.515 RESID 70 (D): N 119.420 119.420 119.604 -0.184 RESID 70 (D): HA 5.085 5.085 4.938 0.147 RESID 70 (D): CA 49.872 49.872 51.236 -1.364 RESID 70 (D): CB 45.194 45.194 43.109 2.085 RESID 70 (D): H 6.675 6.675 7.874 -1.199 RESID 71 (P): HA 4.589 4.589 4.514 0.075 RESID 71 (P): CA 63.781 63.781 62.540 1.241 RESID 72 (S): N 121.578 121.578 116.700 4.878 RESID 72 (S): HA 4.462 4.462 4.468 -0.006 RESID 72 (S): CA 57.029 57.029 55.628 1.401 RESID 72 (S): CB 63.781 63.781 64.563 -0.782 RESID 72 (S): H 8.624 8.624 7.612 1.012 RESID 73 (P): HA 4.348 4.348 4.360 -0.012 RESID 73 (P): CA 64.297 64.297 64.535 -0.238 RESID 74 (C): N 114.456 114.456 116.233 -1.777 RESID 74 (C): HA 4.320 4.320 4.372 -0.052 RESID 74 (C): CA 60.192 60.192 60.133 0.059 RESID 74 (C): CB 27.035 27.035 27.041 -0.006 RESID 74 (C): H 8.010 8.010 7.707 0.303 RESID 75 (L): N 120.476 120.476 117.219 3.257 RESID 75 (L): HA 4.546 4.546 4.482 0.064 RESID 75 (L): CA 53.987 53.987 53.912 0.075 RESID 75 (L): CB 41.083 41.083 42.621 -1.538 RESID 75 (L): H 7.629 7.629 7.320 0.309 RESID 76 (D): N 117.861 117.861 119.385 -1.524 RESID 76 (D): HA 4.466 4.466 4.366 0.100 RESID 76 (D): CB 41.608 41.608 41.869 -0.261 RESID 76 (D): H 7.465 7.465 7.401 0.064 RESID 77 (Q): HA 5.368 5.368 4.716 0.652 RESID 77 (Q): CA 53.830 53.830 55.000 -1.170 RESID 77 (Q): CB 33.290 33.290 33.271 0.019 RESID 78 (I): N 123.134 123.134 120.369 2.765 RESID 78 (I): HA 4.893 4.893 4.452 0.441 RESID 78 (I): CA 56.862 56.862 60.080 -3.218 RESID 78 (I): CB 42.611 42.611 41.821 0.790 RESID 78 (I): H 9.043 9.043 9.003 0.040 RESID 79 (V): N 125.068 125.068 128.851 -3.783 RESID 79 (V): HA 4.911 4.911 5.429 -0.518 RESID 79 (V): CB 35.336 35.336 35.484 -0.149 RESID 79 (V): H 8.911 8.911 8.163 0.748 RESID 80 (F): N 123.479 123.479 128.526 -5.047 RESID 80 (F): HA 5.574 5.574 5.279 0.295 RESID 80 (F): CA 53.684 53.684 55.639 -1.955 RESID 80 (F): CB 39.905 39.905 39.436 0.469 RESID 80 (F): H 8.628 8.628 9.595 -0.967 RESID 81 (P): HA 4.427 4.427 4.415 0.012 RESID 81 (P): CA 65.254 65.254 65.143 0.111 RESID 81 (P): CB 32.319 32.319 31.559 0.760 RESID 82 (D): N 114.119 114.119 116.806 -2.687 RESID 82 (D): HA 4.484 4.484 4.771 -0.287 RESID 82 (D): CA 55.569 55.569 55.454 0.115 RESID 82 (D): CB 41.625 41.625 41.769 -0.144 RESID 82 (D): H 8.692 8.692 8.608 0.084 RESID 83 (F): N 113.198 113.198 118.644 -5.446 RESID 83 (F): HA 4.618 4.618 4.734 -0.116 RESID 83 (F): CA 57.454 57.454 58.728 -1.274 RESID 83 (F): CB 41.445 41.445 40.946 0.499 RESID 83 (F): H 7.434 7.434 7.837 -0.403 RESID 84 (G): N 108.212 108.212 108.982 -0.770 RESID 84 (G): CA 46.552 46.552 45.570 0.982 RESID 84 (G): H 7.677 7.677 8.585 -0.908 RESID 85 (V): N 117.875 117.875 122.346 -4.471 RESID 85 (V): HA 4.270 4.270 4.145 0.125 RESID 85 (V): CA 61.664 61.664 61.660 0.004 RESID 85 (V): CB 34.286 34.286 33.358 0.928 RESID 85 (V): H 7.075 7.075 7.446 -0.371 RESID 86 (H): N 129.355 129.355 124.598 4.757 RESID 86 (H): HA 5.204 5.204 5.645 -0.441 RESID 86 (H): CA 55.513 55.513 53.364 2.149 RESID 86 (H): CB 31.131 31.131 30.363 0.768 RESID 86 (H): H 8.921 8.921 8.290 0.631 RESID 87 (A): N 126.717 126.717 126.565 0.152 RESID 87 (A): HA 4.749 4.749 4.733 0.016 RESID 87 (A): CA 50.886 50.886 50.715 0.171 RESID 87 (A): CB 22.088 22.088 22.274 -0.186 RESID 87 (A): H 8.799 8.799 9.287 -0.488 RESID 88 (N): N 119.348 119.348 117.470 1.878 RESID 88 (N): HA 5.125 5.125 4.829 0.296 RESID 88 (N): CA 51.796 51.796 51.909 -0.113 RESID 88 (N): CB 39.015 39.015 40.626 -1.611 RESID 88 (N): H 8.230 8.230 8.166 0.064 RESID 89 (L): N 122.766 122.766 121.421 1.345 RESID 89 (L): HA 4.440 4.440 4.781 -0.341 RESID 89 (L): CA 50.791 50.791 51.802 -1.011 RESID 89 (L): CB 42.662 42.662 42.493 0.169 RESID 89 (L): H 8.356 8.356 8.689 -0.333 RESID 90 (P): HA 4.434 4.434 4.475 -0.041 RESID 90 (P): CA 61.669 61.669 62.256 -0.587 RESID 91 (M): N 121.751 121.751 125.465 -3.714 RESID 91 (M): HA 4.144 4.144 4.121 0.023 RESID 91 (M): CA 55.460 55.460 55.379 0.081 RESID 91 (M): CB 30.951 30.951 32.197 -1.246 RESID 91 (M): H 8.709 8.709 8.501 0.208 RESID 92 (G): N 112.856 112.856 113.930 -1.074 RESID 92 (G): CA 46.265 46.265 44.970 1.295 RESID 92 (G): H 8.325 8.325 8.656 -0.331 RESID 93 (E): N 116.930 116.930 118.873 -1.943 RESID 93 (E): HA 4.747 4.747 4.683 0.064 RESID 93 (E): CA 54.151 54.151 54.414 -0.264 RESID 93 (E): CB 33.784 33.784 33.424 0.360 RESID 93 (E): H 7.331 7.331 7.878 -0.547 RESID 94 (E): N 119.837 119.837 118.894 0.943 RESID 94 (E): HA 5.103 5.103 5.271 -0.168 RESID 94 (E): CA 55.340 55.340 54.775 0.565 RESID 94 (E): CB 31.196 31.196 31.743 -0.547 RESID 94 (E): H 8.418 8.418 8.520 -0.102 RESID 95 (Y): N 124.949 124.949 125.353 -0.404 RESID 95 (Y): HA 4.637 4.637 4.713 -0.076 RESID 95 (Y): CA 58.125 58.125 57.518 0.607 RESID 95 (Y): CB 43.144 43.144 40.770 2.374 RESID 95 (Y): H 9.059 9.059 9.151 -0.092 RESID 96 (V): N 128.075 128.075 127.165 0.910 RESID 96 (V): HA 4.440 4.440 4.873 -0.433 RESID 96 (V): CA 61.772 61.772 59.707 2.065 RESID 96 (V): CB 32.805 32.805 33.984 -1.179 RESID 96 (V): H 7.795 7.795 8.259 -0.464 RESID 97 (V): N 129.541 129.541 129.747 -0.206 RESID 97 (V): HA 3.917 3.917 4.262 -0.345 RESID 97 (V): CA 61.821 61.821 61.366 0.455 RESID 97 (V): CB 33.313 33.313 33.507 -0.194 RESID 97 (V): H 9.110 9.110 8.973 0.137 RESID 98 (E): N 127.575 127.575 128.991 -1.416 RESID 98 (E): HA 5.237 5.237 4.749 0.488 RESID 98 (E): CA 54.576 54.576 56.240 -1.665 RESID 98 (E): CB 30.995 30.995 30.270 0.725 RESID 98 (E): H 8.166 8.166 8.667 -0.501 RESID 99 (I): N 118.374 118.374 122.017 -3.643 RESID 99 (I): HA 4.386 4.386 4.554 -0.168 RESID 99 (I): CA 59.143 59.143 58.812 0.331 RESID 99 (I): CB 43.580 43.580 41.806 1.774 RESID 99 (I): H 7.881 7.881 8.848 -0.967 RESID 100 (T): N 119.619 119.619 117.450 2.169 RESID 100 (T): HA 4.717 4.717 4.840 -0.123 RESID 100 (T): CA 58.983 58.983 59.173 -0.190 RESID 100 (T): CB 69.121 69.121 69.061 0.060 RESID 100 (T): H 8.885 8.885 8.368 0.517 RESID 101 (P): HA 4.620 4.620 4.644 -0.024 RESID 101 (P): CA 62.096 62.096 62.875 -0.779 RESID 101 (P): CB 32.296 32.296 31.873 0.423 RESID 102 (E): N 124.589 124.589 124.144 0.445 RESID 102 (E): HA 4.379 4.379 4.350 0.029 RESID 102 (E): CA 56.649 56.649 57.474 -0.825 RESID 102 (E): CB 30.740 30.740 30.496 0.244 RESID 102 (E): H 8.574 8.574 8.340 0.234 RESID 103 (Q): N 118.304 118.304 117.454 0.850 RESID 103 (Q): HA 4.662 4.662 4.616 0.046 RESID 103 (Q): CA 53.956 53.956 54.476 -0.520 RESID 103 (Q): CB 31.762 31.762 32.147 -0.385 RESID 103 (Q): H 8.518 8.518 7.717 0.801 RESID 104 (A): N 124.603 124.603 126.280 -1.677 RESID 104 (A): HA 4.195 4.195 4.590 -0.395 RESID 104 (A): CA 51.886 51.886 52.071 -0.185 RESID 104 (A): CB 19.377 19.377 19.364 0.013 RESID 104 (A): H 8.575 8.575 8.507 0.068 RESID 105 (G): N 108.486 108.486 111.847 -3.361 RESID 105 (G): CA 44.726 44.726 45.315 -0.589 RESID 105 (G): H 8.710 8.710 8.134 0.576 RESID 106 (E): N 118.462 118.462 120.601 -2.139 RESID 106 (E): HA 5.098 5.098 5.303 -0.205 RESID 106 (E): CA 54.382 54.382 55.714 -1.332 RESID 106 (E): CB 31.878 31.878 31.230 0.648 RESID 106 (E): H 7.620 7.620 8.213 -0.593 RESID 107 (F): N 123.388 123.388 125.095 -1.707 RESID 107 (F): HA 4.999 4.999 5.258 -0.259 RESID 107 (F): CA 56.623 56.623 56.611 0.012 RESID 107 (F): CB 43.035 43.035 43.287 -0.252 RESID 107 (F): H 9.381 9.381 9.554 -0.173 RESID 108 (S): N 117.621 117.621 114.747 2.874 RESID 108 (S): HA 5.137 5.137 5.258 -0.121 RESID 108 (S): CA 58.465 58.465 57.599 0.866 RESID 108 (S): CB 65.864 65.864 66.327 -0.463 RESID 108 (S): H 8.846 8.846 9.204 -0.358 RESID 109 (F): N 116.119 116.119 115.077 1.042 RESID 109 (F): HA 5.154 5.154 4.844 0.310 RESID 109 (F): CA 55.800 55.800 56.266 -0.466 RESID 109 (F): CB 39.858 39.858 40.991 -1.133 RESID 109 (F): H 7.646 7.646 8.439 -0.793 RESID 110 (A): N 121.615 121.615 124.797 -3.182 RESID 110 (A): HA 5.258 5.258 4.935 0.323 RESID 110 (A): CA 50.940 50.940 51.916 -0.976 RESID 110 (A): CB 24.724 24.724 22.400 2.324 RESID 110 (A): H 8.826 8.826 7.986 0.841 RESID 111 (C): N 114.162 114.162 120.518 -6.356 RESID 111 (C): HA 5.372 5.372 4.734 0.638 RESID 111 (C): CA 55.651 55.651 58.459 -2.808 RESID 111 (C): CB 33.551 33.551 29.584 3.967 RESID 111 (C): H 7.820 7.820 9.067 -1.247 RESID 112 (G): N 108.348 108.348 114.989 -6.641 RESID 112 (G): H 8.277 8.277 8.350 -0.073 RESID 117 (H): N 117.324 117.324 118.186 -0.862 RESID 117 (H): HA 4.540 4.540 5.075 -0.535 RESID 117 (H): CA 56.897 56.897 54.620 2.277 RESID 117 (H): CB 29.675 29.675 32.303 -2.628 RESID 117 (H): H 8.670 8.670 7.912 0.758 RESID 118 (G): N 109.716 109.716 106.545 3.171 RESID 118 (G): CA 43.143 43.143 43.482 -0.339 RESID 118 (G): H 8.350 8.350 8.365 -0.015 RESID 119 (K): N 120.631 120.631 122.879 -2.248 RESID 119 (K): HA 4.949 4.949 5.038 -0.089 RESID 119 (K): CA 55.192 55.192 54.358 0.834 RESID 119 (K): CB 36.931 36.931 36.890 0.041 RESID 119 (K): H 8.561 8.561 8.946 -0.385 RESID 120 (M): N 123.525 123.525 123.699 -0.174 RESID 120 (M): HA 5.565 5.565 5.369 0.196 RESID 120 (M): CA 53.142 53.142 54.584 -1.442 RESID 120 (M): CB 37.448 37.448 37.507 -0.059 RESID 120 (M): H 9.329 9.329 9.245 0.084 RESID 121 (I): N 127.707 127.707 126.640 1.067 RESID 121 (I): HA 4.890 4.890 5.048 -0.158 RESID 121 (I): CA 60.048 60.048 60.406 -0.358 RESID 121 (I): CB 39.806 39.806 40.326 -0.520 RESID 121 (I): H 9.471 9.471 9.323 0.148 RESID 122 (V): N 127.738 127.738 128.116 -0.378 RESID 122 (V): HA 4.994 4.994 4.920 0.074 RESID 122 (V): CA 60.618 60.618 60.572 0.046 RESID 122 (V): CB 33.297 33.297 31.689 1.608 RESID 122 (V): H 9.350 9.350 9.045 0.305 N HA C CA CB H RESID 29 (G): -0.929 ----- ----- 0.486 ----- -0.045 RESID 30 (Q): 1.694 -0.057 ----- 0.873 -1.584 -0.656 RESID 31 (K): -0.476 0.472 ----- 0.031 -0.087 -0.059 RESID 32 (A): -5.610 -0.109 ----- 0.261 -1.028 0.033 RESID 33 (Q): 1.164 0.051 ----- -0.034 0.103 0.315 RESID 34 (Q): 0.460 -0.133 ----- -0.066 -1.788 0.507 RESID 35 (K): 3.084 0.175 ----- -0.193 -1.410 -0.135 RESID 36 (N): -0.548 0.088 ----- -0.140 -0.412 -0.098 RESID 37 (G): 3.117 ----- ----- -0.306 ----- 0.108 RESID 38 (Y): 0.484 -0.194 ----- 0.194 -1.030 -0.006 RESID 39 (Q): 0.710 0.353 ----- -1.404 -1.713 0.459 RESID 40 (E): 1.978 0.204 ----- -0.167 1.554 0.091 RESID 41 (I): 1.755 0.151 ----- -1.132 0.604 0.265 RESID 42 (R): -1.892 0.634 ----- -1.474 1.852 -0.743 RESID 43 (V): -2.594 0.201 ----- -0.663 2.075 0.172 RESID 44 (E): -1.882 0.465 ----- -0.705 1.628 0.155 RESID 45 (V): -2.235 0.183 ----- -0.941 -0.546 -0.342 RESID 46 (M): 3.023 -0.059 ----- 1.631 -0.741 0.547 RESID 47 (G): 11.798 ----- ----- 1.971 ----- 1.448 RESID 48 (G): -2.551 ----- ----- -1.626 ----- -1.065 RESID 49 (Y): 0.726 0.194 ----- -0.365 0.893 0.041 RESID 50 (T): -1.284 0.350 ----- -5.254 3.974 0.208 RESID 51 (P): ----- 0.354 ----- 0.339 3.555 ----- RESID 52 (E): -7.437 0.491 ----- -3.022 0.374 -0.120 RESID 53 (L): 7.156 -0.030 ----- 1.371 0.125 -0.079 RESID 54 (I): 1.262 0.023 ----- -0.351 2.870 -0.585 RESID 55 (V): -3.060 0.196 ----- -0.780 1.035 -0.427 RESID 56 (L): 2.314 -0.424 ----- -0.406 -0.902 0.372 RESID 57 (K): 2.184 0.153 ----- -0.042 -0.372 0.739 RESID 58 (K): 4.049 -0.848 ----- 2.050 -0.895 0.845 RESID 59 (S): -4.384 -0.010 ----- 1.212 -1.772 -0.114 RESID 60 (V): 1.336 -0.136 ----- 0.990 -1.102 -0.513 RESID 61 (P): ----- -0.178 ----- 1.896 0.919 ----- RESID 62 (A): -1.659 0.163 ----- -0.517 -0.249 0.091 RESID 63 (R): 0.339 -0.939 ----- 1.490 -1.118 -0.250 RESID 64 (I): 0.465 0.178 ----- 1.542 0.393 0.157 RESID 65 (V): -0.727 -0.033 ----- -0.689 1.069 -0.043 RESID 66 (F): -2.126 -0.025 ----- 1.136 1.812 0.108 RESID 67 (D): -2.380 -0.054 ----- -1.718 -0.451 0.018 RESID 68 (R): -3.709 0.473 ----- 1.471 0.701 0.129 RESID 69 (K): -0.536 0.265 ----- -1.359 1.131 -0.515 RESID 70 (D): -0.184 0.147 ----- -1.364 2.085 -1.199 RESID 71 (P): ----- 0.075 ----- 1.241 ----- ----- RESID 72 (S): 4.878 -0.006 ----- 1.401 -0.782 1.012 RESID 73 (P): ----- -0.012 ----- -0.238 ----- ----- RESID 74 (C): -1.777 -0.052 ----- 0.059 -0.006 0.303 RESID 75 (L): 3.257 0.064 ----- 0.075 -1.538 0.309 RESID 76 (D): -1.524 0.100 ----- ----- -0.261 0.064 RESID 77 (Q): ----- 0.652 ----- -1.170 0.019 ----- RESID 78 (I): 2.765 0.441 ----- -3.218 0.790 0.040 RESID 79 (V): -3.783 -0.518 ----- ----- -0.149 0.748 RESID 80 (F): -5.047 0.295 ----- -1.955 0.469 -0.967 RESID 81 (P): ----- 0.012 ----- 0.111 0.760 ----- RESID 82 (D): -2.687 -0.287 ----- 0.115 -0.144 0.084 RESID 83 (F): -5.446 -0.116 ----- -1.274 0.499 -0.403 RESID 84 (G): -0.770 ----- ----- 0.982 ----- -0.908 RESID 85 (V): -4.471 0.125 ----- 0.004 0.928 -0.371 RESID 86 (H): 4.757 -0.441 ----- 2.149 0.768 0.631 RESID 87 (A): 0.152 0.016 ----- 0.171 -0.186 -0.488 RESID 88 (N): 1.878 0.296 ----- -0.113 -1.611 0.064 RESID 89 (L): 1.345 -0.341 ----- -1.011 0.169 -0.333 RESID 90 (P): ----- -0.041 ----- -0.587 ----- ----- RESID 91 (M): -3.714 0.023 ----- 0.081 -1.246 0.208 RESID 92 (G): -1.074 ----- ----- 1.295 ----- -0.331 RESID 93 (E): -1.943 0.064 ----- -0.264 0.360 -0.547 RESID 94 (E): 0.943 -0.168 ----- 0.565 -0.547 -0.102 RESID 95 (Y): -0.404 -0.076 ----- 0.607 2.374 -0.092 RESID 96 (V): 0.910 -0.433 ----- 2.065 -1.179 -0.464 RESID 97 (V): -0.206 -0.345 ----- 0.455 -0.194 0.137 RESID 98 (E): -1.416 0.488 ----- -1.665 0.725 -0.501 RESID 99 (I): -3.643 -0.168 ----- 0.331 1.774 -0.967 RESID 100 (T): 2.169 -0.123 ----- -0.190 0.060 0.517 RESID 101 (P): ----- -0.024 ----- -0.779 0.423 ----- RESID 102 (E): 0.445 0.029 ----- -0.825 0.244 0.234 RESID 103 (Q): 0.850 0.046 ----- -0.520 -0.385 0.801 RESID 104 (A): -1.677 -0.395 ----- -0.185 0.013 0.068 RESID 105 (G): -3.361 ----- ----- -0.589 ----- 0.576 RESID 106 (E): -2.139 -0.205 ----- -1.332 0.648 -0.593 RESID 107 (F): -1.707 -0.259 ----- 0.012 -0.252 -0.173 RESID 108 (S): 2.874 -0.121 ----- 0.866 -0.463 -0.358 RESID 109 (F): 1.042 0.310 ----- -0.466 -1.133 -0.793 RESID 110 (A): -3.182 0.323 ----- -0.976 2.324 0.841 RESID 111 (C): -6.356 0.638 ----- -2.808 3.967 -1.247 RESID 112 (G): -6.641 ----- ----- ----- ----- -0.073 RESID 117 (H): -0.862 -0.535 ----- 2.277 -2.628 0.758 RESID 118 (G): 3.171 ----- ----- -0.339 ----- -0.015 RESID 119 (K): -2.248 -0.089 ----- 0.834 0.041 -0.385 RESID 120 (M): -0.174 0.196 ----- -1.442 -0.059 0.084 RESID 121 (I): 1.067 -0.158 ----- -0.358 -0.520 0.148 RESID 122 (V): -0.378 0.074 ----- 0.046 1.608 0.305 DATA CS_STAT_INFO N RMS: 3.103 ppm Count: 83 Average Difference: 0.412 +/- 3.094 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 97 Average Difference: -0.031 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 87 Average Difference: 0.142 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 78 Average Difference: -0.221 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 83 Average Difference: 0.026 +/- 0.512 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 122.449 -2.483 RESID 28 (M): H 8.438 8.438 7.970 0.468 RESID 29 (G): N 109.326 109.326 112.050 -2.724 RESID 29 (G): CA 44.803 44.803 44.365 0.438 RESID 29 (G): H 8.343 8.343 7.964 0.379 RESID 30 (Q): N 121.171 121.171 120.797 0.374 RESID 30 (Q): HA 4.548 4.548 4.616 -0.068 RESID 30 (Q): CA 54.981 54.981 54.128 0.853 RESID 30 (Q): CB 30.824 30.824 32.462 -1.638 RESID 30 (Q): H 8.174 8.174 8.683 -0.509 RESID 31 (K): N 125.160 125.160 126.053 -0.893 RESID 31 (K): HA 4.829 4.829 4.341 0.488 RESID 31 (K): CA 55.952 55.952 55.901 0.051 RESID 31 (K): CB 33.322 33.322 33.396 -0.074 RESID 31 (K): H 8.713 8.713 8.790 -0.077 RESID 32 (A): N 123.842 123.842 129.857 -6.015 RESID 32 (A): HA 4.125 4.125 4.247 -0.122 RESID 32 (A): CA 52.301 52.301 52.049 0.252 RESID 32 (A): CB 18.956 18.956 20.000 -1.044 RESID 32 (A): H 8.152 8.152 8.090 0.062 RESID 33 (Q): N 121.807 121.807 120.883 0.924 RESID 33 (Q): HA 4.380 4.380 4.322 0.058 RESID 33 (Q): CA 55.299 55.299 55.318 -0.019 RESID 33 (Q): CB 29.835 29.835 29.632 0.203 RESID 33 (Q): H 8.808 8.808 8.540 0.268 RESID 34 (Q): N 124.320 124.320 124.028 0.292 RESID 34 (Q): HA 4.212 4.212 4.361 -0.149 RESID 34 (Q): CA 55.368 55.368 55.709 -0.341 RESID 34 (Q): CB 27.615 27.615 29.211 -1.596 RESID 34 (Q): H 9.025 9.025 8.492 0.533 RESID 35 (K): N 126.662 126.662 123.573 3.089 RESID 35 (K): HA 4.441 4.441 4.229 0.212 RESID 35 (K): CA 54.126 54.126 54.350 -0.224 RESID 35 (K): CB 31.475 31.475 32.637 -1.162 RESID 35 (K): H 8.479 8.479 8.554 -0.075 RESID 36 (N): N 118.026 118.026 119.365 -1.339 RESID 36 (N): HA 4.611 4.611 4.537 0.074 RESID 36 (N): CA 53.478 53.478 53.252 0.226 RESID 36 (N): CB 36.839 36.839 36.478 0.361 RESID 36 (N): H 8.062 8.062 8.069 -0.007 RESID 37 (G): N 111.719 111.719 108.586 3.133 RESID 37 (G): CA 45.230 45.230 45.639 -0.409 RESID 37 (G): H 8.285 8.285 8.064 0.221 RESID 38 (Y): N 114.733 114.733 114.114 0.619 RESID 38 (Y): HA 5.107 5.107 5.261 -0.154 RESID 38 (Y): CA 55.398 55.398 55.205 0.193 RESID 38 (Y): CB 39.246 39.246 40.192 -0.946 RESID 38 (Y): H 7.158 7.158 7.123 0.035 RESID 39 (Q): N 117.964 117.964 117.649 0.315 RESID 39 (Q): HA 5.472 5.472 5.100 0.372 RESID 39 (Q): CA 52.396 52.396 53.899 -1.503 RESID 39 (Q): CB 30.812 30.812 32.416 -1.604 RESID 39 (Q): H 9.401 9.401 9.036 0.365 RESID 40 (E): N 123.527 123.527 121.131 2.396 RESID 40 (E): HA 5.809 5.809 5.542 0.267 RESID 40 (E): CA 54.574 54.574 54.937 -0.363 RESID 40 (E): CB 35.999 35.999 34.418 1.581 RESID 40 (E): H 9.027 9.027 8.966 0.061 RESID 41 (I): N 124.884 124.884 122.634 2.250 RESID 41 (I): HA 4.686 4.686 4.464 0.222 RESID 41 (I): CA 59.126 59.126 60.379 -1.253 RESID 41 (I): CB 42.658 42.658 41.890 0.768 RESID 41 (I): H 8.503 8.503 8.356 0.147 RESID 42 (R): N 127.316 127.316 129.340 -2.024 RESID 42 (R): HA 5.136 5.136 4.587 0.549 RESID 42 (R): CA 54.461 54.461 55.872 -1.411 RESID 42 (R): CB 32.141 32.141 30.373 1.768 RESID 42 (R): H 7.942 7.942 8.638 -0.696 RESID 43 (V): N 126.060 126.060 128.668 -2.608 RESID 43 (V): HA 4.357 4.357 4.154 0.203 RESID 43 (V): CA 61.020 61.020 61.697 -0.677 RESID 43 (V): CB 34.375 34.375 32.246 2.129 RESID 43 (V): H 9.158 9.158 8.940 0.218 RESID 44 (E): N 127.592 127.592 129.256 -1.664 RESID 44 (E): HA 4.782 4.782 4.317 0.465 RESID 44 (E): CA 55.944 55.944 56.587 -0.643 RESID 44 (E): CB 31.779 31.779 30.014 1.765 RESID 44 (E): H 9.086 9.086 8.906 0.180 RESID 45 (V): N 126.323 126.323 128.745 -2.422 RESID 45 (V): HA 4.910 4.910 4.664 0.246 RESID 45 (V): CA 61.122 61.122 62.099 -0.977 RESID 45 (V): CB 31.501 31.501 31.610 -0.109 RESID 45 (V): H 8.617 8.617 9.027 -0.410 RESID 46 (M): N 127.658 127.658 124.684 2.974 RESID 46 (M): HA 4.755 4.755 4.741 0.014 RESID 46 (M): CA 55.999 55.999 54.367 1.631 RESID 46 (M): CB 32.530 32.530 33.096 -0.566 RESID 46 (M): H 8.319 8.319 7.828 0.491 RESID 47 (G): N 119.231 119.231 107.472 11.759 RESID 47 (G): CA 46.863 46.863 44.870 1.992 RESID 47 (G): H 10.065 10.065 8.604 1.461 RESID 48 (G): N 102.924 102.924 105.756 -2.832 RESID 48 (G): CA 43.176 43.176 44.964 -1.788 RESID 48 (G): H 6.639 6.639 7.740 -1.101 RESID 49 (Y): N 120.115 120.115 119.537 0.578 RESID 49 (Y): HA 5.267 5.267 5.106 0.161 RESID 49 (Y): CA 56.991 56.991 57.201 -0.210 RESID 49 (Y): CB 40.490 40.490 39.746 0.744 RESID 49 (Y): H 8.364 8.364 8.217 0.147 RESID 50 (T): N 117.545 117.545 118.868 -1.323 RESID 50 (T): HA 4.742 4.742 4.387 0.355 RESID 50 (T): CA 59.224 59.224 65.068 -5.844 RESID 50 (T): CB 71.576 71.576 68.030 3.546 RESID 50 (T): H 8.574 8.574 8.353 0.221 RESID 51 (P): HA 4.928 4.928 4.510 0.418 RESID 51 (P): CA 63.206 63.206 63.056 0.150 RESID 51 (P): CB 34.946 34.946 31.074 3.872 RESID 52 (E): N 114.661 114.661 122.092 -7.431 RESID 52 (E): HA 4.468 4.468 3.950 0.518 RESID 52 (E): CA 55.828 55.828 58.971 -3.143 RESID 52 (E): CB 30.239 30.239 29.765 0.474 RESID 52 (E): H 8.351 8.351 8.480 -0.129 RESID 53 (L): N 123.273 123.273 116.606 6.667 RESID 53 (L): HA 5.504 5.504 5.546 -0.042 RESID 53 (L): CA 54.005 54.005 52.218 1.788 RESID 53 (L): CB 44.276 44.276 44.154 0.122 RESID 53 (L): H 7.476 7.476 7.322 0.154 RESID 54 (I): N 121.159 121.159 119.911 1.248 RESID 54 (I): HA 5.238 5.238 5.224 0.014 RESID 54 (I): CA 59.006 59.006 59.336 -0.330 RESID 54 (I): CB 41.979 41.979 39.098 2.881 RESID 54 (I): H 8.732 8.732 9.347 -0.615 RESID 55 (V): N 123.295 123.295 126.475 -3.180 RESID 55 (V): HA 5.138 5.138 4.867 0.271 RESID 55 (V): CA 61.216 61.216 62.166 -0.951 RESID 55 (V): CB 33.376 33.376 32.227 1.149 RESID 55 (V): H 8.456 8.456 8.926 -0.470 RESID 56 (L): N 129.681 129.681 128.098 1.583 RESID 56 (L): HA 4.637 4.637 4.766 -0.129 RESID 56 (L): CA 53.044 53.044 53.447 -0.403 RESID 56 (L): CB 45.712 45.712 46.005 -0.293 RESID 56 (L): H 9.646 9.646 9.249 0.397 RESID 57 (K): N 121.874 121.874 118.858 3.016 RESID 57 (K): HA 4.815 4.815 4.588 0.227 RESID 57 (K): CA 55.095 55.095 55.664 -0.569 RESID 57 (K): CB 33.701 33.701 34.071 -0.370 RESID 57 (K): H 9.619 9.619 8.397 1.222 RESID 58 (K): N 124.865 124.865 121.776 3.089 RESID 58 (K): HA 3.714 3.714 4.549 -0.835 RESID 58 (K): CA 57.532 57.532 55.654 1.877 RESID 58 (K): CB 33.246 33.246 33.715 -0.469 RESID 58 (K): H 8.793 8.793 7.919 0.874 RESID 59 (S): N 113.482 113.482 117.930 -4.448 RESID 59 (S): HA 4.084 4.084 4.085 -0.001 RESID 59 (S): CA 61.005 61.005 59.858 1.147 RESID 59 (S): CB 60.917 60.917 62.709 -1.792 RESID 59 (S): H 8.946 8.946 9.134 -0.188 RESID 60 (V): N 123.081 123.081 121.779 1.302 RESID 60 (V): HA 4.448 4.448 4.608 -0.160 RESID 60 (V): CA 59.101 59.101 58.566 0.535 RESID 60 (V): CB 33.818 33.818 35.149 -1.331 RESID 60 (V): H 6.974 6.974 7.604 -0.630 RESID 61 (P): HA 4.405 4.405 4.605 -0.200 RESID 61 (P): CA 64.752 64.752 62.997 1.755 RESID 61 (P): CB 32.273 32.273 31.214 1.059 RESID 62 (A): N 124.881 124.881 126.576 -1.695 RESID 62 (A): HA 5.452 5.452 5.318 0.134 RESID 62 (A): CA 49.746 49.746 50.279 -0.533 RESID 62 (A): CB 22.483 22.483 22.749 -0.266 RESID 62 (A): H 9.244 9.244 9.181 0.063 RESID 63 (R): N 122.869 122.869 122.539 0.330 RESID 63 (R): HA 4.498 4.498 5.388 -0.890 RESID 63 (R): CA 55.022 55.022 53.528 1.494 RESID 63 (R): CB 31.637 31.637 32.568 -0.931 RESID 63 (R): H 8.858 8.858 9.039 -0.181 RESID 64 (I): N 125.797 125.797 125.100 0.697 RESID 64 (I): HA 4.367 4.367 4.314 0.053 RESID 64 (I): CA 60.028 60.028 58.507 1.521 RESID 64 (I): CB 37.499 37.499 37.050 0.449 RESID 64 (I): H 9.033 9.033 8.850 0.183 RESID 65 (V): N 127.998 127.998 128.733 -0.735 RESID 65 (V): HA 4.122 4.122 4.119 0.003 RESID 65 (V): CA 61.697 61.697 62.351 -0.654 RESID 65 (V): CB 32.480 32.480 31.370 1.110 RESID 65 (V): H 8.800 8.800 8.868 -0.068 RESID 66 (F): N 126.431 126.431 128.919 -2.488 RESID 66 (F): HA 5.190 5.190 5.175 0.015 RESID 66 (F): CA 58.012 58.012 56.686 1.326 RESID 66 (F): CB 41.731 41.731 39.548 2.183 RESID 66 (F): H 9.536 9.536 9.384 0.152 RESID 67 (D): N 123.469 123.469 125.505 -2.036 RESID 67 (D): HA 4.986 4.986 4.995 -0.009 RESID 67 (D): CA 52.158 52.158 53.943 -1.785 RESID 67 (D): CB 42.083 42.083 42.211 -0.128 RESID 67 (D): H 8.806 8.806 8.794 0.012 RESID 68 (R): N 124.864 124.864 128.205 -3.341 RESID 68 (R): HA 4.760 4.760 4.497 0.263 RESID 68 (R): CA 58.018 58.018 56.661 1.357 RESID 68 (R): CB 30.605 30.605 29.886 0.719 RESID 68 (R): H 8.598 8.598 8.499 0.099 RESID 69 (K): N 126.910 126.910 126.043 0.867 RESID 69 (K): HA 4.662 4.662 4.384 0.278 RESID 69 (K): CA 55.222 55.222 56.508 -1.286 RESID 69 (K): CB 34.788 34.788 33.436 1.352 RESID 69 (K): H 8.348 8.348 8.783 -0.435 RESID 70 (D): N 119.420 119.420 119.563 -0.143 RESID 70 (D): HA 5.085 5.085 4.937 0.148 RESID 70 (D): CA 49.872 49.872 51.025 -1.153 RESID 70 (D): CB 45.194 45.194 42.477 2.717 RESID 70 (D): H 6.675 6.675 7.877 -1.202 RESID 71 (P): HA 4.589 4.589 4.536 0.053 RESID 71 (P): CA 63.781 63.781 62.596 1.185 RESID 72 (S): N 121.578 121.578 118.887 2.691 RESID 72 (S): HA 4.462 4.462 4.491 -0.029 RESID 72 (S): CA 57.029 57.029 56.617 0.412 RESID 72 (S): CB 63.781 63.781 63.376 0.405 RESID 72 (S): H 8.624 8.624 7.658 0.966 RESID 73 (P): HA 4.348 4.348 4.303 0.045 RESID 73 (P): CA 64.297 64.297 64.949 -0.652 RESID 74 (C): N 114.456 114.456 113.642 0.814 RESID 74 (C): HA 4.320 4.320 4.383 -0.063 RESID 74 (C): CA 60.192 60.192 59.517 0.675 RESID 74 (C): CB 27.035 27.035 26.434 0.601 RESID 74 (C): H 8.010 8.010 8.148 -0.138 RESID 75 (L): N 120.476 120.476 118.861 1.615 RESID 75 (L): HA 4.546 4.546 4.439 0.107 RESID 75 (L): CA 53.987 53.987 54.128 -0.141 RESID 75 (L): CB 41.083 41.083 42.066 -0.983 RESID 75 (L): H 7.629 7.629 7.440 0.189 RESID 76 (D): N 117.861 117.861 118.769 -0.908 RESID 76 (D): HA 4.466 4.466 4.384 0.082 RESID 76 (D): CB 41.608 41.608 42.013 -0.405 RESID 76 (D): H 7.465 7.465 7.459 0.006 RESID 77 (Q): HA 5.368 5.368 4.571 0.797 RESID 77 (Q): CA 53.830 53.830 54.679 -0.849 RESID 77 (Q): CB 33.290 33.290 33.702 -0.412 RESID 78 (I): N 123.134 123.134 119.867 3.267 RESID 78 (I): HA 4.893 4.893 4.466 0.427 RESID 78 (I): CA 56.862 56.862 60.083 -3.220 RESID 78 (I): CB 42.611 42.611 41.947 0.664 RESID 78 (I): H 9.043 9.043 8.951 0.092 RESID 79 (V): N 125.068 125.068 127.921 -2.853 RESID 79 (V): HA 4.911 4.911 5.479 -0.568 RESID 79 (V): CB 35.336 35.336 35.183 0.153 RESID 79 (V): H 8.911 8.911 8.236 0.675 RESID 80 (F): N 123.479 123.479 127.929 -4.450 RESID 80 (F): HA 5.574 5.574 5.314 0.260 RESID 80 (F): CA 53.684 53.684 55.822 -2.138 RESID 80 (F): CB 39.905 39.905 39.416 0.489 RESID 80 (F): H 8.628 8.628 9.629 -1.001 RESID 81 (P): HA 4.427 4.427 4.399 0.028 RESID 81 (P): CA 65.254 65.254 65.156 0.098 RESID 81 (P): CB 32.319 32.319 31.551 0.768 RESID 82 (D): N 114.119 114.119 116.768 -2.649 RESID 82 (D): HA 4.484 4.484 4.771 -0.287 RESID 82 (D): CA 55.569 55.569 55.477 0.092 RESID 82 (D): CB 41.625 41.625 41.807 -0.182 RESID 82 (D): H 8.692 8.692 8.583 0.109 RESID 83 (F): N 113.198 113.198 118.700 -5.502 RESID 83 (F): HA 4.618 4.618 4.763 -0.145 RESID 83 (F): CA 57.454 57.454 58.722 -1.268 RESID 83 (F): CB 41.445 41.445 40.909 0.536 RESID 83 (F): H 7.434 7.434 7.867 -0.433 RESID 84 (G): N 108.212 108.212 109.454 -1.242 RESID 84 (G): CA 46.552 46.552 45.618 0.934 RESID 84 (G): H 7.677 7.677 8.687 -1.010 RESID 85 (V): N 117.875 117.875 121.873 -3.998 RESID 85 (V): HA 4.270 4.270 4.397 -0.127 RESID 85 (V): CA 61.664 61.664 62.025 -0.360 RESID 85 (V): CB 34.286 34.286 33.125 1.161 RESID 85 (V): H 7.075 7.075 7.644 -0.569 RESID 86 (H): N 129.355 129.355 128.770 0.585 RESID 86 (H): HA 5.204 5.204 5.634 -0.430 RESID 86 (H): CA 55.513 55.513 54.611 0.902 RESID 86 (H): CB 31.131 31.131 32.095 -0.964 RESID 86 (H): H 8.921 8.921 8.869 0.052 RESID 87 (A): N 126.717 126.717 129.978 -3.261 RESID 87 (A): HA 4.749 4.749 4.490 0.259 RESID 87 (A): CA 50.886 50.886 50.188 0.698 RESID 87 (A): CB 22.088 22.088 22.863 -0.775 RESID 87 (A): H 8.799 8.799 9.120 -0.321 RESID 88 (N): N 119.348 119.348 117.650 1.698 RESID 88 (N): HA 5.125 5.125 4.677 0.448 RESID 88 (N): CA 51.796 51.796 52.291 -0.495 RESID 88 (N): CB 39.015 39.015 40.166 -1.151 RESID 88 (N): H 8.230 8.230 8.116 0.114 RESID 89 (L): N 122.766 122.766 122.510 0.256 RESID 89 (L): HA 4.440 4.440 4.772 -0.332 RESID 89 (L): CA 50.791 50.791 51.738 -0.947 RESID 89 (L): CB 42.662 42.662 42.672 -0.010 RESID 89 (L): H 8.356 8.356 8.610 -0.254 RESID 90 (P): HA 4.434 4.434 4.551 -0.117 RESID 90 (P): CA 61.669 61.669 62.118 -0.449 RESID 91 (M): N 121.751 121.751 125.746 -3.995 RESID 91 (M): HA 4.144 4.144 4.107 0.037 RESID 91 (M): CA 55.460 55.460 55.413 0.047 RESID 91 (M): CB 30.951 30.951 32.190 -1.239 RESID 91 (M): H 8.709 8.709 8.601 0.108 RESID 92 (G): N 112.856 112.856 113.944 -1.088 RESID 92 (G): CA 46.265 46.265 44.965 1.300 RESID 92 (G): H 8.325 8.325 8.699 -0.374 RESID 93 (E): N 116.930 116.930 118.650 -1.720 RESID 93 (E): HA 4.747 4.747 4.709 0.038 RESID 93 (E): CA 54.151 54.151 54.489 -0.338 RESID 93 (E): CB 33.784 33.784 33.098 0.686 RESID 93 (E): H 7.331 7.331 7.872 -0.541 RESID 94 (E): N 119.837 119.837 118.993 0.844 RESID 94 (E): HA 5.103 5.103 5.234 -0.131 RESID 94 (E): CA 55.340 55.340 54.956 0.384 RESID 94 (E): CB 31.196 31.196 31.682 -0.486 RESID 94 (E): H 8.418 8.418 8.613 -0.195 RESID 95 (Y): N 124.949 124.949 125.390 -0.441 RESID 95 (Y): HA 4.637 4.637 4.695 -0.058 RESID 95 (Y): CA 58.125 58.125 57.496 0.629 RESID 95 (Y): CB 43.144 43.144 40.681 2.463 RESID 95 (Y): H 9.059 9.059 9.118 -0.059 RESID 96 (V): N 128.075 128.075 126.753 1.322 RESID 96 (V): HA 4.440 4.440 4.870 -0.430 RESID 96 (V): CA 61.772 61.772 59.793 1.979 RESID 96 (V): CB 32.805 32.805 33.818 -1.013 RESID 96 (V): H 7.795 7.795 8.234 -0.439 RESID 97 (V): N 129.541 129.541 129.656 -0.115 RESID 97 (V): HA 3.917 3.917 4.262 -0.345 RESID 97 (V): CA 61.821 61.821 60.738 1.083 RESID 97 (V): CB 33.313 33.313 32.934 0.378 RESID 97 (V): H 9.110 9.110 8.920 0.190 RESID 98 (E): N 127.575 127.575 129.013 -1.438 RESID 98 (E): HA 5.237 5.237 4.731 0.506 RESID 98 (E): CA 54.576 54.576 56.274 -1.698 RESID 98 (E): CB 30.995 30.995 30.261 0.734 RESID 98 (E): H 8.166 8.166 8.711 -0.545 RESID 99 (I): N 118.374 118.374 122.016 -3.642 RESID 99 (I): HA 4.386 4.386 4.563 -0.177 RESID 99 (I): CA 59.143 59.143 58.834 0.309 RESID 99 (I): CB 43.580 43.580 41.784 1.796 RESID 99 (I): H 7.881 7.881 8.843 -0.962 RESID 100 (T): N 119.619 119.619 117.557 2.062 RESID 100 (T): HA 4.717 4.717 4.848 -0.131 RESID 100 (T): CA 58.983 58.983 59.178 -0.195 RESID 100 (T): CB 69.121 69.121 69.135 -0.014 RESID 100 (T): H 8.885 8.885 8.380 0.505 RESID 101 (P): HA 4.620 4.620 4.646 -0.026 RESID 101 (P): CA 62.096 62.096 62.866 -0.770 RESID 101 (P): CB 32.296 32.296 31.912 0.384 RESID 102 (E): N 124.589 124.589 124.184 0.405 RESID 102 (E): HA 4.379 4.379 4.364 0.015 RESID 102 (E): CA 56.649 56.649 57.337 -0.688 RESID 102 (E): CB 30.740 30.740 30.474 0.266 RESID 102 (E): H 8.574 8.574 8.381 0.193 RESID 103 (Q): N 118.304 118.304 117.413 0.891 RESID 103 (Q): HA 4.662 4.662 4.614 0.048 RESID 103 (Q): CA 53.956 53.956 54.519 -0.563 RESID 103 (Q): CB 31.762 31.762 32.206 -0.444 RESID 103 (Q): H 8.518 8.518 7.713 0.805 RESID 104 (A): N 124.603 124.603 126.179 -1.576 RESID 104 (A): HA 4.195 4.195 4.594 -0.399 RESID 104 (A): CA 51.886 51.886 52.062 -0.176 RESID 104 (A): CB 19.377 19.377 19.333 0.044 RESID 104 (A): H 8.575 8.575 8.508 0.067 RESID 105 (G): N 108.486 108.486 111.866 -3.380 RESID 105 (G): CA 44.726 44.726 45.354 -0.628 RESID 105 (G): H 8.710 8.710 8.122 0.588 RESID 106 (E): N 118.462 118.462 120.731 -2.269 RESID 106 (E): HA 5.098 5.098 5.241 -0.143 RESID 106 (E): CA 54.382 54.382 55.835 -1.453 RESID 106 (E): CB 31.878 31.878 31.354 0.524 RESID 106 (E): H 7.620 7.620 8.326 -0.706 RESID 107 (F): N 123.388 123.388 124.630 -1.242 RESID 107 (F): HA 4.999 4.999 5.126 -0.127 RESID 107 (F): CA 56.623 56.623 56.910 -0.287 RESID 107 (F): CB 43.035 43.035 43.130 -0.095 RESID 107 (F): H 9.381 9.381 9.531 -0.150 RESID 108 (S): N 117.621 117.621 114.782 2.839 RESID 108 (S): HA 5.137 5.137 5.278 -0.141 RESID 108 (S): CA 58.465 58.465 57.561 0.904 RESID 108 (S): CB 65.864 65.864 66.388 -0.524 RESID 108 (S): H 8.846 8.846 9.196 -0.350 RESID 109 (F): N 116.119 116.119 114.995 1.124 RESID 109 (F): HA 5.154 5.154 4.847 0.307 RESID 109 (F): CA 55.800 55.800 56.321 -0.521 RESID 109 (F): CB 39.858 39.858 41.017 -1.159 RESID 109 (F): H 7.646 7.646 8.438 -0.792 RESID 110 (A): N 121.615 121.615 123.710 -2.095 RESID 110 (A): HA 5.258 5.258 4.964 0.294 RESID 110 (A): CA 50.940 50.940 52.017 -1.077 RESID 110 (A): CB 24.724 24.724 22.641 2.083 RESID 110 (A): H 8.826 8.826 8.037 0.789 RESID 111 (C): N 114.162 114.162 117.791 -3.629 RESID 111 (C): HA 5.372 5.372 4.675 0.697 RESID 111 (C): CA 55.651 55.651 58.777 -3.126 RESID 111 (C): CB 33.551 33.551 30.936 2.615 RESID 111 (C): H 7.820 7.820 8.924 -1.104 RESID 112 (G): N 108.348 108.348 114.599 -6.251 RESID 112 (G): H 8.277 8.277 8.567 -0.290 RESID 117 (H): N 117.324 117.324 118.539 -1.215 RESID 117 (H): HA 4.540 4.540 5.108 -0.568 RESID 117 (H): CA 56.897 56.897 54.556 2.341 RESID 117 (H): CB 29.675 29.675 32.429 -2.754 RESID 117 (H): H 8.670 8.670 7.936 0.734 RESID 118 (G): N 109.716 109.716 107.238 2.478 RESID 118 (G): CA 43.143 43.143 43.431 -0.288 RESID 118 (G): H 8.350 8.350 8.472 -0.122 RESID 119 (K): N 120.631 120.631 122.316 -1.685 RESID 119 (K): HA 4.949 4.949 5.073 -0.124 RESID 119 (K): CA 55.192 55.192 54.573 0.619 RESID 119 (K): CB 36.931 36.931 36.985 -0.054 RESID 119 (K): H 8.561 8.561 8.959 -0.398 RESID 120 (M): N 123.525 123.525 123.837 -0.312 RESID 120 (M): HA 5.565 5.565 5.418 0.147 RESID 120 (M): CA 53.142 53.142 54.490 -1.348 RESID 120 (M): CB 37.448 37.448 37.496 -0.048 RESID 120 (M): H 9.329 9.329 9.246 0.083 RESID 121 (I): N 127.707 127.707 126.563 1.144 RESID 121 (I): HA 4.890 4.890 5.050 -0.160 RESID 121 (I): CA 60.048 60.048 60.403 -0.355 RESID 121 (I): CB 39.806 39.806 40.217 -0.411 RESID 121 (I): H 9.471 9.471 9.341 0.130 RESID 122 (V): N 127.738 127.738 128.702 -0.964 RESID 122 (V): HA 4.994 4.994 4.786 0.208 RESID 122 (V): CA 60.618 60.618 61.905 -1.287 RESID 122 (V): CB 33.297 33.297 32.825 0.471 RESID 122 (V): H 9.350 9.350 9.112 0.238 N HA C CA CB H RESID 29 (G): -2.724 ----- ----- 0.438 ----- 0.379 RESID 30 (Q): 0.374 -0.068 ----- 0.853 -1.638 -0.509 RESID 31 (K): -0.893 0.488 ----- 0.051 -0.074 -0.077 RESID 32 (A): -6.015 -0.122 ----- 0.252 -1.044 0.062 RESID 33 (Q): 0.924 0.058 ----- -0.019 0.203 0.268 RESID 34 (Q): 0.292 -0.149 ----- -0.341 -1.596 0.533 RESID 35 (K): 3.089 0.212 ----- -0.224 -1.162 -0.075 RESID 36 (N): -1.339 0.074 ----- 0.226 0.361 -0.007 RESID 37 (G): 3.133 ----- ----- -0.409 ----- 0.221 RESID 38 (Y): 0.619 -0.154 ----- 0.193 -0.946 0.035 RESID 39 (Q): 0.315 0.372 ----- -1.503 -1.604 0.365 RESID 40 (E): 2.396 0.267 ----- -0.363 1.581 0.061 RESID 41 (I): 2.250 0.222 ----- -1.253 0.768 0.147 RESID 42 (R): -2.024 0.549 ----- -1.411 1.768 -0.696 RESID 43 (V): -2.608 0.203 ----- -0.677 2.129 0.218 RESID 44 (E): -1.664 0.465 ----- -0.643 1.765 0.180 RESID 45 (V): -2.422 0.246 ----- -0.977 -0.109 -0.410 RESID 46 (M): 2.974 0.014 ----- 1.631 -0.566 0.491 RESID 47 (G): 11.759 ----- ----- 1.992 ----- 1.461 RESID 48 (G): -2.832 ----- ----- -1.788 ----- -1.101 RESID 49 (Y): 0.578 0.161 ----- -0.210 0.744 0.147 RESID 50 (T): -1.323 0.355 ----- -5.844 3.546 0.221 RESID 51 (P): ----- 0.418 ----- 0.150 3.872 ----- RESID 52 (E): -7.431 0.518 ----- -3.143 0.474 -0.129 RESID 53 (L): 6.667 -0.042 ----- 1.788 0.122 0.154 RESID 54 (I): 1.248 0.014 ----- -0.330 2.881 -0.615 RESID 55 (V): -3.180 0.271 ----- -0.951 1.149 -0.470 RESID 56 (L): 1.583 -0.129 ----- -0.403 -0.293 0.397 RESID 57 (K): 3.016 0.227 ----- -0.569 -0.370 1.222 RESID 58 (K): 3.089 -0.835 ----- 1.877 -0.469 0.874 RESID 59 (S): -4.448 -0.001 ----- 1.147 -1.792 -0.188 RESID 60 (V): 1.302 -0.160 ----- 0.535 -1.331 -0.630 RESID 61 (P): ----- -0.200 ----- 1.755 1.059 ----- RESID 62 (A): -1.695 0.134 ----- -0.533 -0.266 0.063 RESID 63 (R): 0.330 -0.890 ----- 1.494 -0.931 -0.181 RESID 64 (I): 0.697 0.053 ----- 1.521 0.449 0.183 RESID 65 (V): -0.735 0.003 ----- -0.654 1.110 -0.068 RESID 66 (F): -2.488 0.015 ----- 1.326 2.183 0.152 RESID 67 (D): -2.036 -0.009 ----- -1.785 -0.128 0.012 RESID 68 (R): -3.341 0.263 ----- 1.357 0.719 0.099 RESID 69 (K): 0.867 0.278 ----- -1.286 1.352 -0.435 RESID 70 (D): -0.143 0.148 ----- -1.153 2.717 -1.202 RESID 71 (P): ----- 0.053 ----- 1.185 ----- ----- RESID 72 (S): 2.691 -0.029 ----- 0.412 0.405 0.966 RESID 73 (P): ----- 0.045 ----- -0.652 ----- ----- RESID 74 (C): 0.814 -0.063 ----- 0.675 0.601 -0.138 RESID 75 (L): 1.615 0.107 ----- -0.141 -0.983 0.189 RESID 76 (D): -0.908 0.082 ----- ----- -0.405 0.006 RESID 77 (Q): ----- 0.797 ----- -0.849 -0.412 ----- RESID 78 (I): 3.267 0.427 ----- -3.220 0.664 0.092 RESID 79 (V): -2.853 -0.568 ----- ----- 0.153 0.675 RESID 80 (F): -4.450 0.260 ----- -2.138 0.489 -1.001 RESID 81 (P): ----- 0.028 ----- 0.098 0.768 ----- RESID 82 (D): -2.649 -0.287 ----- 0.092 -0.182 0.109 RESID 83 (F): -5.502 -0.145 ----- -1.268 0.536 -0.433 RESID 84 (G): -1.242 ----- ----- 0.934 ----- -1.010 RESID 85 (V): -3.998 -0.127 ----- -0.360 1.161 -0.569 RESID 86 (H): 0.585 -0.430 ----- 0.902 -0.964 0.052 RESID 87 (A): -3.261 0.259 ----- 0.698 -0.775 -0.321 RESID 88 (N): 1.698 0.448 ----- -0.495 -1.151 0.114 RESID 89 (L): 0.256 -0.332 ----- -0.947 -0.010 -0.254 RESID 90 (P): ----- -0.117 ----- -0.449 ----- ----- RESID 91 (M): -3.995 0.037 ----- 0.047 -1.239 0.108 RESID 92 (G): -1.088 ----- ----- 1.300 ----- -0.374 RESID 93 (E): -1.720 0.038 ----- -0.338 0.686 -0.541 RESID 94 (E): 0.844 -0.131 ----- 0.384 -0.486 -0.195 RESID 95 (Y): -0.441 -0.058 ----- 0.629 2.463 -0.059 RESID 96 (V): 1.322 -0.430 ----- 1.979 -1.013 -0.439 RESID 97 (V): -0.115 -0.345 ----- 1.083 0.378 0.190 RESID 98 (E): -1.438 0.506 ----- -1.698 0.734 -0.545 RESID 99 (I): -3.642 -0.177 ----- 0.309 1.796 -0.962 RESID 100 (T): 2.062 -0.131 ----- -0.195 -0.014 0.505 RESID 101 (P): ----- -0.026 ----- -0.770 0.384 ----- RESID 102 (E): 0.405 0.015 ----- -0.688 0.266 0.193 RESID 103 (Q): 0.891 0.048 ----- -0.563 -0.444 0.805 RESID 104 (A): -1.576 -0.399 ----- -0.176 0.044 0.067 RESID 105 (G): -3.380 ----- ----- -0.628 ----- 0.588 RESID 106 (E): -2.269 -0.143 ----- -1.453 0.524 -0.706 RESID 107 (F): -1.242 -0.127 ----- -0.287 -0.095 -0.150 RESID 108 (S): 2.839 -0.141 ----- 0.904 -0.524 -0.350 RESID 109 (F): 1.124 0.307 ----- -0.521 -1.159 -0.792 RESID 110 (A): -2.095 0.294 ----- -1.077 2.083 0.789 RESID 111 (C): -3.629 0.697 ----- -3.126 2.615 -1.104 RESID 112 (G): -6.251 ----- ----- ----- ----- -0.290 RESID 117 (H): -1.215 -0.568 ----- 2.341 -2.754 0.734 RESID 118 (G): 2.478 ----- ----- -0.288 ----- -0.122 RESID 119 (K): -1.685 -0.124 ----- 0.619 -0.054 -0.398 RESID 120 (M): -0.312 0.147 ----- -1.348 -0.048 0.083 RESID 121 (I): 1.144 -0.160 ----- -0.355 -0.411 0.130 RESID 122 (V): -0.964 0.208 ----- -1.287 0.471 0.238 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 83 Average Difference: 0.509 +/- 2.882 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 97 Average Difference: -0.048 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 87 Average Difference: 0.214 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 78 Average Difference: -0.266 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 83 Average Difference: 0.030 +/- 0.520 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 122.489 -2.523 RESID 28 (M): H 8.438 8.438 7.981 0.457 RESID 29 (G): N 109.326 109.326 114.199 -4.873 RESID 29 (G): CA 44.803 44.803 44.628 0.175 RESID 29 (G): H 8.343 8.343 8.520 -0.177 RESID 30 (Q): N 121.171 121.171 119.967 1.204 RESID 30 (Q): HA 4.548 4.548 4.638 -0.090 RESID 30 (Q): CA 54.981 54.981 54.449 0.532 RESID 30 (Q): CB 30.824 30.824 33.564 -2.740 RESID 30 (Q): H 8.174 8.174 8.755 -0.581 RESID 31 (K): N 125.160 125.160 123.908 1.252 RESID 31 (K): HA 4.829 4.829 4.399 0.430 RESID 31 (K): CA 55.952 55.952 55.548 0.404 RESID 31 (K): CB 33.322 33.322 33.833 -0.511 RESID 31 (K): H 8.713 8.713 8.700 0.013 RESID 32 (A): N 123.842 123.842 129.433 -5.591 RESID 32 (A): HA 4.125 4.125 4.262 -0.137 RESID 32 (A): CA 52.301 52.301 51.986 0.315 RESID 32 (A): CB 18.956 18.956 20.128 -1.172 RESID 32 (A): H 8.152 8.152 8.133 0.019 RESID 33 (Q): N 121.807 121.807 120.503 1.304 RESID 33 (Q): HA 4.380 4.380 4.367 0.013 RESID 33 (Q): CA 55.299 55.299 55.126 0.173 RESID 33 (Q): CB 29.835 29.835 29.824 0.011 RESID 33 (Q): H 8.808 8.808 8.355 0.453 RESID 34 (Q): N 124.320 124.320 123.440 0.880 RESID 34 (Q): HA 4.212 4.212 4.324 -0.112 RESID 34 (Q): CA 55.368 55.368 55.604 -0.236 RESID 34 (Q): CB 27.615 27.615 29.326 -1.711 RESID 34 (Q): H 9.025 9.025 8.508 0.517 RESID 35 (K): N 126.662 126.662 123.587 3.075 RESID 35 (K): HA 4.441 4.441 4.317 0.124 RESID 35 (K): CA 54.126 54.126 54.214 -0.088 RESID 35 (K): CB 31.475 31.475 32.785 -1.310 RESID 35 (K): H 8.479 8.479 8.588 -0.109 RESID 36 (N): N 118.026 118.026 118.602 -0.576 RESID 36 (N): HA 4.611 4.611 4.549 0.062 RESID 36 (N): CA 53.478 53.478 53.615 -0.137 RESID 36 (N): CB 36.839 36.839 37.246 -0.407 RESID 36 (N): H 8.062 8.062 8.299 -0.237 RESID 37 (G): N 111.719 111.719 108.387 3.332 RESID 37 (G): CA 45.230 45.230 45.429 -0.199 RESID 37 (G): H 8.285 8.285 8.187 0.098 RESID 38 (Y): N 114.733 114.733 115.069 -0.336 RESID 38 (Y): HA 5.107 5.107 5.346 -0.239 RESID 38 (Y): CA 55.398 55.398 55.380 0.018 RESID 38 (Y): CB 39.246 39.246 40.533 -1.287 RESID 38 (Y): H 7.158 7.158 7.231 -0.073 RESID 39 (Q): N 117.964 117.964 117.318 0.646 RESID 39 (Q): HA 5.472 5.472 5.085 0.387 RESID 39 (Q): CA 52.396 52.396 53.709 -1.313 RESID 39 (Q): CB 30.812 30.812 32.447 -1.635 RESID 39 (Q): H 9.401 9.401 9.007 0.394 RESID 40 (E): N 123.527 123.527 121.531 1.996 RESID 40 (E): HA 5.809 5.809 5.601 0.208 RESID 40 (E): CA 54.574 54.574 54.862 -0.288 RESID 40 (E): CB 35.999 35.999 34.340 1.659 RESID 40 (E): H 9.027 9.027 8.767 0.260 RESID 41 (I): N 124.884 124.884 123.326 1.558 RESID 41 (I): HA 4.686 4.686 4.532 0.154 RESID 41 (I): CA 59.126 59.126 60.255 -1.129 RESID 41 (I): CB 42.658 42.658 42.082 0.576 RESID 41 (I): H 8.503 8.503 8.247 0.256 RESID 42 (R): N 127.316 127.316 129.020 -1.704 RESID 42 (R): HA 5.136 5.136 4.537 0.599 RESID 42 (R): CA 54.461 54.461 56.013 -1.552 RESID 42 (R): CB 32.141 32.141 30.536 1.605 RESID 42 (R): H 7.942 7.942 8.633 -0.691 RESID 43 (V): N 126.060 126.060 128.805 -2.745 RESID 43 (V): HA 4.357 4.357 4.176 0.181 RESID 43 (V): CA 61.020 61.020 60.266 0.754 RESID 43 (V): CB 34.375 34.375 31.953 2.421 RESID 43 (V): H 9.158 9.158 9.021 0.137 RESID 44 (E): N 127.592 127.592 128.933 -1.341 RESID 44 (E): HA 4.782 4.782 4.361 0.421 RESID 44 (E): CA 55.944 55.944 56.643 -0.699 RESID 44 (E): CB 31.779 31.779 30.012 1.766 RESID 44 (E): H 9.086 9.086 8.925 0.161 RESID 45 (V): N 126.323 126.323 128.635 -2.312 RESID 45 (V): HA 4.910 4.910 4.832 0.078 RESID 45 (V): CA 61.122 61.122 61.522 -0.400 RESID 45 (V): CB 31.501 31.501 32.288 -0.787 RESID 45 (V): H 8.617 8.617 8.974 -0.357 RESID 46 (M): N 127.658 127.658 124.454 3.204 RESID 46 (M): HA 4.755 4.755 4.839 -0.084 RESID 46 (M): CA 55.999 55.999 54.398 1.601 RESID 46 (M): CB 32.530 32.530 33.270 -0.740 RESID 46 (M): H 8.319 8.319 7.919 0.400 RESID 47 (G): N 119.231 119.231 107.164 12.067 RESID 47 (G): CA 46.863 46.863 45.129 1.734 RESID 47 (G): H 10.065 10.065 8.692 1.373 RESID 48 (G): N 102.924 102.924 105.810 -2.886 RESID 48 (G): CA 43.176 43.176 44.523 -1.347 RESID 48 (G): H 6.639 6.639 7.590 -0.951 RESID 49 (Y): N 120.115 120.115 118.737 1.378 RESID 49 (Y): HA 5.267 5.267 5.141 0.126 RESID 49 (Y): CA 56.991 56.991 57.466 -0.475 RESID 49 (Y): CB 40.490 40.490 38.836 1.654 RESID 49 (Y): H 8.364 8.364 8.565 -0.201 RESID 50 (T): N 117.545 117.545 119.315 -1.770 RESID 50 (T): HA 4.742 4.742 4.336 0.406 RESID 50 (T): CA 59.224 59.224 65.589 -6.365 RESID 50 (T): CB 71.576 71.576 67.791 3.785 RESID 50 (T): H 8.574 8.574 8.486 0.088 RESID 51 (P): HA 4.928 4.928 4.564 0.364 RESID 51 (P): CA 63.206 63.206 63.045 0.161 RESID 51 (P): CB 34.946 34.946 31.139 3.807 RESID 52 (E): N 114.661 114.661 121.231 -6.570 RESID 52 (E): HA 4.468 4.468 4.134 0.334 RESID 52 (E): CA 55.828 55.828 59.140 -3.312 RESID 52 (E): CB 30.239 30.239 29.952 0.287 RESID 52 (E): H 8.351 8.351 8.471 -0.120 RESID 53 (L): N 123.273 123.273 116.245 7.028 RESID 53 (L): HA 5.504 5.504 5.481 0.023 RESID 53 (L): CA 54.005 54.005 52.281 1.724 RESID 53 (L): CB 44.276 44.276 44.153 0.123 RESID 53 (L): H 7.476 7.476 7.357 0.119 RESID 54 (I): N 121.159 121.159 120.149 1.010 RESID 54 (I): HA 5.238 5.238 5.280 -0.042 RESID 54 (I): CA 59.006 59.006 59.220 -0.214 RESID 54 (I): CB 41.979 41.979 39.073 2.906 RESID 54 (I): H 8.732 8.732 9.229 -0.497 RESID 55 (V): N 123.295 123.295 126.941 -3.646 RESID 55 (V): HA 5.138 5.138 4.836 0.302 RESID 55 (V): CA 61.216 61.216 62.393 -1.177 RESID 55 (V): CB 33.376 33.376 32.574 0.802 RESID 55 (V): H 8.456 8.456 8.738 -0.282 RESID 56 (L): N 129.681 129.681 127.786 1.895 RESID 56 (L): HA 4.637 4.637 4.753 -0.116 RESID 56 (L): CA 53.044 53.044 53.669 -0.625 RESID 56 (L): CB 45.712 45.712 46.123 -0.411 RESID 56 (L): H 9.646 9.646 9.295 0.351 RESID 57 (K): N 121.874 121.874 118.945 2.929 RESID 57 (K): HA 4.815 4.815 4.571 0.244 RESID 57 (K): CA 55.095 55.095 55.698 -0.603 RESID 57 (K): CB 33.701 33.701 34.277 -0.576 RESID 57 (K): H 9.619 9.619 8.395 1.224 RESID 58 (K): N 124.865 124.865 121.440 3.425 RESID 58 (K): HA 3.714 3.714 4.664 -0.950 RESID 58 (K): CA 57.532 57.532 55.352 2.179 RESID 58 (K): CB 33.246 33.246 33.856 -0.610 RESID 58 (K): H 8.793 8.793 8.097 0.696 RESID 59 (S): N 113.482 113.482 118.039 -4.557 RESID 59 (S): HA 4.084 4.084 4.111 -0.027 RESID 59 (S): CA 61.005 61.005 59.885 1.120 RESID 59 (S): CB 60.917 60.917 62.729 -1.812 RESID 59 (S): H 8.946 8.946 9.182 -0.236 RESID 60 (V): N 123.081 123.081 121.843 1.238 RESID 60 (V): HA 4.448 4.448 4.639 -0.191 RESID 60 (V): CA 59.101 59.101 58.404 0.697 RESID 60 (V): CB 33.818 33.818 35.147 -1.329 RESID 60 (V): H 6.974 6.974 7.604 -0.630 RESID 61 (P): HA 4.405 4.405 4.687 -0.282 RESID 61 (P): CA 64.752 64.752 62.967 1.785 RESID 61 (P): CB 32.273 32.273 31.226 1.048 RESID 62 (A): N 124.881 124.881 126.590 -1.709 RESID 62 (A): HA 5.452 5.452 5.340 0.112 RESID 62 (A): CA 49.746 49.746 50.324 -0.578 RESID 62 (A): CB 22.483 22.483 22.807 -0.324 RESID 62 (A): H 9.244 9.244 9.194 0.050 RESID 63 (R): N 122.869 122.869 122.489 0.380 RESID 63 (R): HA 4.498 4.498 5.489 -0.991 RESID 63 (R): CA 55.022 55.022 53.563 1.459 RESID 63 (R): CB 31.637 31.637 32.909 -1.272 RESID 63 (R): H 8.858 8.858 9.143 -0.285 RESID 64 (I): N 125.797 125.797 125.314 0.483 RESID 64 (I): HA 4.367 4.367 4.327 0.041 RESID 64 (I): CA 60.028 60.028 58.618 1.410 RESID 64 (I): CB 37.499 37.499 37.361 0.138 RESID 64 (I): H 9.033 9.033 8.912 0.121 RESID 65 (V): N 127.998 127.998 128.075 -0.077 RESID 65 (V): HA 4.122 4.122 4.175 -0.053 RESID 65 (V): CA 61.697 61.697 62.188 -0.491 RESID 65 (V): CB 32.480 32.480 30.877 1.603 RESID 65 (V): H 8.800 8.800 8.828 -0.028 RESID 66 (F): N 126.431 126.431 128.626 -2.195 RESID 66 (F): HA 5.190 5.190 5.133 0.057 RESID 66 (F): CA 58.012 58.012 56.824 1.188 RESID 66 (F): CB 41.731 41.731 39.703 2.028 RESID 66 (F): H 9.536 9.536 9.431 0.105 RESID 67 (D): N 123.469 123.469 125.339 -1.870 RESID 67 (D): HA 4.986 4.986 5.024 -0.038 RESID 67 (D): CA 52.158 52.158 53.850 -1.692 RESID 67 (D): CB 42.083 42.083 42.354 -0.271 RESID 67 (D): H 8.806 8.806 8.909 -0.103 RESID 68 (R): N 124.864 124.864 128.480 -3.616 RESID 68 (R): HA 4.760 4.760 4.362 0.398 RESID 68 (R): CA 58.018 58.018 56.698 1.320 RESID 68 (R): CB 30.605 30.605 29.750 0.855 RESID 68 (R): H 8.598 8.598 8.413 0.185 RESID 69 (K): N 126.910 126.910 126.544 0.366 RESID 69 (K): HA 4.662 4.662 4.345 0.317 RESID 69 (K): CA 55.222 55.222 56.870 -1.647 RESID 69 (K): CB 34.788 34.788 33.288 1.500 RESID 69 (K): H 8.348 8.348 8.820 -0.472 RESID 70 (D): N 119.420 119.420 119.597 -0.177 RESID 70 (D): HA 5.085 5.085 4.921 0.164 RESID 70 (D): CA 49.872 49.872 51.337 -1.465 RESID 70 (D): CB 45.194 45.194 42.825 2.369 RESID 70 (D): H 6.675 6.675 7.887 -1.212 RESID 71 (P): HA 4.589 4.589 4.522 0.067 RESID 71 (P): CA 63.781 63.781 62.500 1.281 RESID 72 (S): N 121.578 121.578 116.774 4.804 RESID 72 (S): HA 4.462 4.462 4.495 -0.033 RESID 72 (S): CA 57.029 57.029 55.544 1.485 RESID 72 (S): CB 63.781 63.781 64.578 -0.797 RESID 72 (S): H 8.624 8.624 7.596 1.028 RESID 73 (P): HA 4.348 4.348 4.332 0.016 RESID 73 (P): CA 64.297 64.297 64.635 -0.338 RESID 74 (C): N 114.456 114.456 115.579 -1.123 RESID 74 (C): HA 4.320 4.320 4.305 0.015 RESID 74 (C): CA 60.192 60.192 60.905 -0.713 RESID 74 (C): CB 27.035 27.035 27.452 -0.417 RESID 74 (C): H 8.010 8.010 7.605 0.405 RESID 75 (L): N 120.476 120.476 117.854 2.622 RESID 75 (L): HA 4.546 4.546 4.472 0.074 RESID 75 (L): CA 53.987 53.987 53.928 0.059 RESID 75 (L): CB 41.083 41.083 42.536 -1.453 RESID 75 (L): H 7.629 7.629 7.409 0.220 RESID 76 (D): N 117.861 117.861 119.250 -1.389 RESID 76 (D): HA 4.466 4.466 4.441 0.025 RESID 76 (D): CB 41.608 41.608 42.284 -0.676 RESID 76 (D): H 7.465 7.465 7.586 -0.121 RESID 77 (Q): HA 5.368 5.368 4.737 0.631 RESID 77 (Q): CA 53.830 53.830 54.696 -0.866 RESID 77 (Q): CB 33.290 33.290 33.631 -0.341 RESID 78 (I): N 123.134 123.134 121.220 1.914 RESID 78 (I): HA 4.893 4.893 4.469 0.424 RESID 78 (I): CA 56.862 56.862 60.535 -3.673 RESID 78 (I): CB 42.611 42.611 42.104 0.507 RESID 78 (I): H 9.043 9.043 9.107 -0.064 RESID 79 (V): N 125.068 125.068 127.863 -2.795 RESID 79 (V): HA 4.911 4.911 5.471 -0.560 RESID 79 (V): CB 35.336 35.336 35.757 -0.421 RESID 79 (V): H 8.911 8.911 8.174 0.737 RESID 80 (F): N 123.479 123.479 128.063 -4.584 RESID 80 (F): HA 5.574 5.574 5.316 0.258 RESID 80 (F): CA 53.684 53.684 55.502 -1.818 RESID 80 (F): CB 39.905 39.905 39.546 0.359 RESID 80 (F): H 8.628 8.628 9.629 -1.001 RESID 81 (P): HA 4.427 4.427 4.355 0.072 RESID 81 (P): CA 65.254 65.254 65.063 0.191 RESID 81 (P): CB 32.319 32.319 31.487 0.832 RESID 82 (D): N 114.119 114.119 118.084 -3.965 RESID 82 (D): HA 4.484 4.484 4.615 -0.131 RESID 82 (D): CA 55.569 55.569 55.150 0.419 RESID 82 (D): CB 41.625 41.625 41.816 -0.191 RESID 82 (D): H 8.692 8.692 8.538 0.154 RESID 83 (F): N 113.198 113.198 117.941 -4.743 RESID 83 (F): HA 4.618 4.618 4.554 0.064 RESID 83 (F): CA 57.454 57.454 58.024 -0.570 RESID 83 (F): CB 41.445 41.445 42.002 -0.556 RESID 83 (F): H 7.434 7.434 7.693 -0.259 RESID 84 (G): N 108.212 108.212 109.465 -1.253 RESID 84 (G): CA 46.552 46.552 45.586 0.966 RESID 84 (G): H 7.677 7.677 8.620 -0.943 RESID 85 (V): N 117.875 117.875 121.682 -3.807 RESID 85 (V): HA 4.270 4.270 4.378 -0.108 RESID 85 (V): CA 61.664 61.664 61.971 -0.307 RESID 85 (V): CB 34.286 34.286 33.296 0.990 RESID 85 (V): H 7.075 7.075 7.588 -0.513 RESID 86 (H): N 129.355 129.355 128.706 0.649 RESID 86 (H): HA 5.204 5.204 5.602 -0.398 RESID 86 (H): CA 55.513 55.513 54.578 0.935 RESID 86 (H): CB 31.131 31.131 31.940 -0.809 RESID 86 (H): H 8.921 8.921 8.870 0.051 RESID 87 (A): N 126.717 126.717 129.565 -2.848 RESID 87 (A): HA 4.749 4.749 4.504 0.245 RESID 87 (A): CA 50.886 50.886 50.249 0.637 RESID 87 (A): CB 22.088 22.088 22.552 -0.464 RESID 87 (A): H 8.799 8.799 9.158 -0.359 RESID 88 (N): N 119.348 119.348 116.680 2.668 RESID 88 (N): HA 5.125 5.125 4.896 0.229 RESID 88 (N): CA 51.796 51.796 51.696 0.100 RESID 88 (N): CB 39.015 39.015 39.979 -0.964 RESID 88 (N): H 8.230 8.230 8.062 0.168 RESID 89 (L): N 122.766 122.766 119.894 2.872 RESID 89 (L): HA 4.440 4.440 4.773 -0.333 RESID 89 (L): CA 50.791 50.791 51.891 -1.100 RESID 89 (L): CB 42.662 42.662 43.104 -0.442 RESID 89 (L): H 8.356 8.356 8.738 -0.382 RESID 90 (P): HA 4.434 4.434 4.562 -0.128 RESID 90 (P): CA 61.669 61.669 62.319 -0.650 RESID 91 (M): N 121.751 121.751 125.243 -3.492 RESID 91 (M): HA 4.144 4.144 4.085 0.059 RESID 91 (M): CA 55.460 55.460 55.075 0.385 RESID 91 (M): CB 30.951 30.951 32.228 -1.277 RESID 91 (M): H 8.709 8.709 8.478 0.231 RESID 92 (G): N 112.856 112.856 114.113 -1.257 RESID 92 (G): CA 46.265 46.265 44.988 1.277 RESID 92 (G): H 8.325 8.325 8.772 -0.447 RESID 93 (E): N 116.930 116.930 118.582 -1.652 RESID 93 (E): HA 4.747 4.747 4.707 0.040 RESID 93 (E): CA 54.151 54.151 54.522 -0.371 RESID 93 (E): CB 33.784 33.784 33.147 0.637 RESID 93 (E): H 7.331 7.331 7.839 -0.508 RESID 94 (E): N 119.837 119.837 118.979 0.858 RESID 94 (E): HA 5.103 5.103 5.219 -0.116 RESID 94 (E): CA 55.340 55.340 54.987 0.353 RESID 94 (E): CB 31.196 31.196 31.735 -0.539 RESID 94 (E): H 8.418 8.418 8.605 -0.187 RESID 95 (Y): N 124.949 124.949 125.047 -0.098 RESID 95 (Y): HA 4.637 4.637 4.764 -0.127 RESID 95 (Y): CA 58.125 58.125 57.383 0.742 RESID 95 (Y): CB 43.144 43.144 41.034 2.110 RESID 95 (Y): H 9.059 9.059 9.232 -0.173 RESID 96 (V): N 128.075 128.075 127.152 0.923 RESID 96 (V): HA 4.440 4.440 4.835 -0.395 RESID 96 (V): CA 61.772 61.772 60.719 1.052 RESID 96 (V): CB 32.805 32.805 33.883 -1.078 RESID 96 (V): H 7.795 7.795 8.317 -0.522 RESID 97 (V): N 129.541 129.541 130.121 -0.580 RESID 97 (V): HA 3.917 3.917 4.274 -0.357 RESID 97 (V): CA 61.821 61.821 61.615 0.206 RESID 97 (V): CB 33.313 33.313 33.469 -0.156 RESID 97 (V): H 9.110 9.110 8.998 0.112 RESID 98 (E): N 127.575 127.575 129.002 -1.427 RESID 98 (E): HA 5.237 5.237 4.729 0.508 RESID 98 (E): CA 54.576 54.576 56.298 -1.722 RESID 98 (E): CB 30.995 30.995 30.270 0.725 RESID 98 (E): H 8.166 8.166 8.679 -0.513 RESID 99 (I): N 118.374 118.374 120.776 -2.402 RESID 99 (I): HA 4.386 4.386 4.582 -0.196 RESID 99 (I): CA 59.143 59.143 58.996 0.147 RESID 99 (I): CB 43.580 43.580 42.189 1.391 RESID 99 (I): H 7.881 7.881 8.886 -1.005 RESID 100 (T): N 119.619 119.619 116.831 2.788 RESID 100 (T): HA 4.717 4.717 4.981 -0.264 RESID 100 (T): CA 58.983 58.983 59.324 -0.341 RESID 100 (T): CB 69.121 69.121 69.686 -0.565 RESID 100 (T): H 8.885 8.885 8.456 0.430 RESID 101 (P): HA 4.620 4.620 4.898 -0.278 RESID 101 (P): CA 62.096 62.096 63.069 -0.973 RESID 101 (P): CB 32.296 32.296 32.539 -0.243 RESID 102 (E): N 124.589 124.589 124.242 0.347 RESID 102 (E): HA 4.379 4.379 4.385 -0.006 RESID 102 (E): CA 56.649 56.649 57.486 -0.837 RESID 102 (E): CB 30.740 30.740 30.481 0.259 RESID 102 (E): H 8.574 8.574 8.416 0.158 RESID 103 (Q): N 118.304 118.304 117.416 0.888 RESID 103 (Q): HA 4.662 4.662 4.602 0.060 RESID 103 (Q): CA 53.956 53.956 54.526 -0.570 RESID 103 (Q): CB 31.762 31.762 32.407 -0.645 RESID 103 (Q): H 8.518 8.518 7.806 0.712 RESID 104 (A): N 124.603 124.603 125.800 -1.197 RESID 104 (A): HA 4.195 4.195 4.407 -0.212 RESID 104 (A): CA 51.886 51.886 51.909 -0.023 RESID 104 (A): CB 19.377 19.377 19.201 0.176 RESID 104 (A): H 8.575 8.575 8.451 0.124 RESID 105 (G): N 108.486 108.486 111.245 -2.759 RESID 105 (G): CA 44.726 44.726 45.142 -0.416 RESID 105 (G): H 8.710 8.710 7.593 1.117 RESID 106 (E): N 118.462 118.462 120.677 -2.215 RESID 106 (E): HA 5.098 5.098 4.838 0.260 RESID 106 (E): CA 54.382 54.382 55.889 -1.507 RESID 106 (E): CB 31.878 31.878 30.776 1.102 RESID 106 (E): H 7.620 7.620 8.292 -0.672 RESID 107 (F): N 123.388 123.388 125.131 -1.743 RESID 107 (F): HA 4.999 4.999 5.236 -0.237 RESID 107 (F): CA 56.623 56.623 55.752 0.871 RESID 107 (F): CB 43.035 43.035 42.169 0.866 RESID 107 (F): H 9.381 9.381 9.287 0.094 RESID 108 (S): N 117.621 117.621 114.298 3.323 RESID 108 (S): HA 5.137 5.137 5.051 0.086 RESID 108 (S): CA 58.465 58.465 57.479 0.986 RESID 108 (S): CB 65.864 65.864 66.393 -0.529 RESID 108 (S): H 8.846 8.846 9.173 -0.327 RESID 109 (F): N 116.119 116.119 114.285 1.834 RESID 109 (F): HA 5.154 5.154 4.830 0.324 RESID 109 (F): CA 55.800 55.800 56.449 -0.649 RESID 109 (F): CB 39.858 39.858 41.079 -1.221 RESID 109 (F): H 7.646 7.646 8.149 -0.503 RESID 110 (A): N 121.615 121.615 122.419 -0.804 RESID 110 (A): HA 5.258 5.258 4.908 0.350 RESID 110 (A): CA 50.940 50.940 51.448 -0.508 RESID 110 (A): CB 24.724 24.724 22.588 2.136 RESID 110 (A): H 8.826 8.826 8.208 0.618 RESID 111 (C): N 114.162 114.162 119.883 -5.721 RESID 111 (C): HA 5.372 5.372 4.674 0.698 RESID 111 (C): CA 55.651 55.651 58.177 -2.526 RESID 111 (C): CB 33.551 33.551 29.529 4.022 RESID 111 (C): H 7.820 7.820 8.577 -0.757 RESID 112 (G): N 108.348 108.348 115.226 -6.878 RESID 112 (G): H 8.277 8.277 8.402 -0.125 RESID 117 (H): N 117.324 117.324 120.497 -3.173 RESID 117 (H): HA 4.540 4.540 4.641 -0.101 RESID 117 (H): CA 56.897 56.897 56.095 0.802 RESID 117 (H): CB 29.675 29.675 31.361 -1.686 RESID 117 (H): H 8.670 8.670 8.476 0.194 RESID 118 (G): N 109.716 109.716 112.456 -2.740 RESID 118 (G): CA 43.143 43.143 44.312 -1.169 RESID 118 (G): H 8.350 8.350 8.000 0.350 RESID 119 (K): N 120.631 120.631 125.038 -4.407 RESID 119 (K): HA 4.949 4.949 4.983 -0.034 RESID 119 (K): CA 55.192 55.192 54.250 0.942 RESID 119 (K): CB 36.931 36.931 37.246 -0.315 RESID 119 (K): H 8.561 8.561 8.920 -0.359 RESID 120 (M): N 123.525 123.525 123.284 0.241 RESID 120 (M): HA 5.565 5.565 5.363 0.202 RESID 120 (M): CA 53.142 53.142 54.646 -1.504 RESID 120 (M): CB 37.448 37.448 37.464 -0.016 RESID 120 (M): H 9.329 9.329 9.232 0.097 RESID 121 (I): N 127.707 127.707 127.164 0.543 RESID 121 (I): HA 4.890 4.890 4.749 0.141 RESID 121 (I): CA 60.048 60.048 60.201 -0.153 RESID 121 (I): CB 39.806 39.806 39.812 -0.006 RESID 121 (I): H 9.471 9.471 9.262 0.209 RESID 122 (V): N 127.738 127.738 128.465 -0.727 RESID 122 (V): HA 4.994 4.994 4.715 0.279 RESID 122 (V): CA 60.618 60.618 60.631 -0.013 RESID 122 (V): CB 33.297 33.297 31.555 1.742 RESID 122 (V): H 9.350 9.350 8.456 0.894 N HA C CA CB H RESID 29 (G): -4.873 ----- ----- 0.175 ----- -0.177 RESID 30 (Q): 1.204 -0.090 ----- 0.532 -2.740 -0.581 RESID 31 (K): 1.252 0.430 ----- 0.404 -0.511 0.013 RESID 32 (A): -5.591 -0.137 ----- 0.315 -1.172 0.019 RESID 33 (Q): 1.304 0.013 ----- 0.173 0.011 0.453 RESID 34 (Q): 0.880 -0.112 ----- -0.236 -1.711 0.517 RESID 35 (K): 3.075 0.124 ----- -0.088 -1.310 -0.109 RESID 36 (N): -0.576 0.062 ----- -0.137 -0.407 -0.237 RESID 37 (G): 3.332 ----- ----- -0.199 ----- 0.098 RESID 38 (Y): -0.336 -0.239 ----- 0.018 -1.287 -0.073 RESID 39 (Q): 0.646 0.387 ----- -1.313 -1.635 0.394 RESID 40 (E): 1.996 0.208 ----- -0.288 1.659 0.260 RESID 41 (I): 1.558 0.154 ----- -1.129 0.576 0.256 RESID 42 (R): -1.704 0.599 ----- -1.552 1.605 -0.691 RESID 43 (V): -2.745 0.181 ----- 0.754 2.421 0.137 RESID 44 (E): -1.341 0.421 ----- -0.699 1.766 0.161 RESID 45 (V): -2.312 0.078 ----- -0.400 -0.787 -0.357 RESID 46 (M): 3.204 -0.084 ----- 1.601 -0.740 0.400 RESID 47 (G): 12.067 ----- ----- 1.734 ----- 1.373 RESID 48 (G): -2.886 ----- ----- -1.347 ----- -0.951 RESID 49 (Y): 1.378 0.126 ----- -0.475 1.654 -0.201 RESID 50 (T): -1.770 0.406 ----- -6.365 3.785 0.088 RESID 51 (P): ----- 0.364 ----- 0.161 3.807 ----- RESID 52 (E): -6.570 0.334 ----- -3.312 0.287 -0.120 RESID 53 (L): 7.028 0.023 ----- 1.724 0.123 0.119 RESID 54 (I): 1.010 -0.042 ----- -0.214 2.906 -0.497 RESID 55 (V): -3.646 0.302 ----- -1.177 0.802 -0.282 RESID 56 (L): 1.895 -0.116 ----- -0.625 -0.411 0.351 RESID 57 (K): 2.929 0.244 ----- -0.603 -0.576 1.224 RESID 58 (K): 3.425 -0.950 ----- 2.179 -0.610 0.696 RESID 59 (S): -4.557 -0.027 ----- 1.120 -1.812 -0.236 RESID 60 (V): 1.238 -0.191 ----- 0.697 -1.329 -0.630 RESID 61 (P): ----- -0.282 ----- 1.785 1.048 ----- RESID 62 (A): -1.709 0.112 ----- -0.578 -0.324 0.050 RESID 63 (R): 0.380 -0.991 ----- 1.459 -1.272 -0.285 RESID 64 (I): 0.483 0.041 ----- 1.410 0.138 0.121 RESID 65 (V): -0.077 -0.053 ----- -0.491 1.603 -0.028 RESID 66 (F): -2.195 0.057 ----- 1.188 2.028 0.105 RESID 67 (D): -1.870 -0.038 ----- -1.692 -0.271 -0.103 RESID 68 (R): -3.616 0.398 ----- 1.320 0.855 0.185 RESID 69 (K): 0.366 0.317 ----- -1.647 1.500 -0.472 RESID 70 (D): -0.177 0.164 ----- -1.465 2.369 -1.212 RESID 71 (P): ----- 0.067 ----- 1.281 ----- ----- RESID 72 (S): 4.804 -0.033 ----- 1.485 -0.797 1.028 RESID 73 (P): ----- 0.016 ----- -0.338 ----- ----- RESID 74 (C): -1.123 0.015 ----- -0.713 -0.417 0.405 RESID 75 (L): 2.622 0.074 ----- 0.059 -1.453 0.220 RESID 76 (D): -1.389 0.025 ----- ----- -0.676 -0.121 RESID 77 (Q): ----- 0.631 ----- -0.866 -0.341 ----- RESID 78 (I): 1.914 0.424 ----- -3.673 0.507 -0.064 RESID 79 (V): -2.795 -0.560 ----- ----- -0.421 0.737 RESID 80 (F): -4.584 0.258 ----- -1.818 0.359 -1.001 RESID 81 (P): ----- 0.072 ----- 0.191 0.832 ----- RESID 82 (D): -3.965 -0.131 ----- 0.419 -0.191 0.154 RESID 83 (F): -4.743 0.064 ----- -0.570 -0.556 -0.259 RESID 84 (G): -1.253 ----- ----- 0.966 ----- -0.943 RESID 85 (V): -3.807 -0.108 ----- -0.307 0.990 -0.513 RESID 86 (H): 0.649 -0.398 ----- 0.935 -0.809 0.051 RESID 87 (A): -2.848 0.245 ----- 0.637 -0.464 -0.359 RESID 88 (N): 2.668 0.229 ----- 0.100 -0.964 0.168 RESID 89 (L): 2.872 -0.333 ----- -1.100 -0.442 -0.382 RESID 90 (P): ----- -0.128 ----- -0.650 ----- ----- RESID 91 (M): -3.492 0.059 ----- 0.385 -1.277 0.231 RESID 92 (G): -1.257 ----- ----- 1.277 ----- -0.447 RESID 93 (E): -1.652 0.040 ----- -0.371 0.637 -0.508 RESID 94 (E): 0.858 -0.116 ----- 0.353 -0.539 -0.187 RESID 95 (Y): -0.098 -0.127 ----- 0.742 2.110 -0.173 RESID 96 (V): 0.923 -0.395 ----- 1.052 -1.078 -0.522 RESID 97 (V): -0.580 -0.357 ----- 0.206 -0.156 0.112 RESID 98 (E): -1.427 0.508 ----- -1.722 0.725 -0.513 RESID 99 (I): -2.402 -0.196 ----- 0.147 1.391 -1.005 RESID 100 (T): 2.788 -0.264 ----- -0.341 -0.565 0.430 RESID 101 (P): ----- -0.278 ----- -0.973 -0.243 ----- RESID 102 (E): 0.347 -0.006 ----- -0.837 0.259 0.158 RESID 103 (Q): 0.888 0.060 ----- -0.570 -0.645 0.712 RESID 104 (A): -1.197 -0.212 ----- -0.023 0.176 0.124 RESID 105 (G): -2.759 ----- ----- -0.416 ----- 1.117 RESID 106 (E): -2.215 0.260 ----- -1.507 1.102 -0.672 RESID 107 (F): -1.743 -0.237 ----- 0.871 0.866 0.094 RESID 108 (S): 3.323 0.086 ----- 0.986 -0.529 -0.327 RESID 109 (F): 1.834 0.324 ----- -0.649 -1.221 -0.503 RESID 110 (A): -0.804 0.350 ----- -0.508 2.136 0.618 RESID 111 (C): -5.721 0.698 ----- -2.526 4.022 -0.757 RESID 112 (G): -6.878 ----- ----- ----- ----- -0.125 RESID 117 (H): -3.173 -0.101 ----- 0.802 -1.686 0.194 RESID 118 (G): -2.740 ----- ----- -1.169 ----- 0.350 RESID 119 (K): -4.407 -0.034 ----- 0.942 -0.315 -0.359 RESID 120 (M): 0.241 0.202 ----- -1.504 -0.016 0.097 RESID 121 (I): 0.543 0.141 ----- -0.153 -0.006 0.209 RESID 122 (V): -0.727 0.279 ----- -0.013 1.742 0.894 DATA CS_STAT_INFO N RMS: 3.082 ppm Count: 83 Average Difference: 0.517 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 97 Average Difference: -0.052 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 87 Average Difference: 0.193 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 78 Average Difference: -0.181 +/- 1.378 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 83 Average Difference: 0.017 +/- 0.509 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 124.625 -4.659 RESID 28 (M): H 8.438 8.438 8.263 0.175 RESID 29 (G): N 109.326 109.326 112.156 -2.830 RESID 29 (G): CA 44.803 44.803 44.566 0.237 RESID 29 (G): H 8.343 8.343 8.045 0.298 RESID 30 (Q): N 121.171 121.171 119.629 1.542 RESID 30 (Q): HA 4.548 4.548 4.616 -0.068 RESID 30 (Q): CA 54.981 54.981 54.837 0.144 RESID 30 (Q): CB 30.824 30.824 32.696 -1.872 RESID 30 (Q): H 8.174 8.174 8.868 -0.694 RESID 31 (K): N 125.160 125.160 125.783 -0.623 RESID 31 (K): HA 4.829 4.829 4.358 0.471 RESID 31 (K): CA 55.952 55.952 55.946 0.006 RESID 31 (K): CB 33.322 33.322 33.532 -0.210 RESID 31 (K): H 8.713 8.713 8.771 -0.058 RESID 32 (A): N 123.842 123.842 129.071 -5.229 RESID 32 (A): HA 4.125 4.125 4.264 -0.139 RESID 32 (A): CA 52.301 52.301 51.879 0.422 RESID 32 (A): CB 18.956 18.956 20.100 -1.144 RESID 32 (A): H 8.152 8.152 8.114 0.038 RESID 33 (Q): N 121.807 121.807 120.694 1.113 RESID 33 (Q): HA 4.380 4.380 4.282 0.098 RESID 33 (Q): CA 55.299 55.299 55.453 -0.154 RESID 33 (Q): CB 29.835 29.835 29.585 0.250 RESID 33 (Q): H 8.808 8.808 8.490 0.318 RESID 34 (Q): N 124.320 124.320 124.172 0.148 RESID 34 (Q): HA 4.212 4.212 4.355 -0.143 RESID 34 (Q): CA 55.368 55.368 55.812 -0.445 RESID 34 (Q): CB 27.615 27.615 29.509 -1.894 RESID 34 (Q): H 9.025 9.025 8.506 0.519 RESID 35 (K): N 126.662 126.662 123.681 2.981 RESID 35 (K): HA 4.441 4.441 4.256 0.185 RESID 35 (K): CA 54.126 54.126 54.283 -0.157 RESID 35 (K): CB 31.475 31.475 32.725 -1.250 RESID 35 (K): H 8.479 8.479 8.611 -0.132 RESID 36 (N): N 118.026 118.026 118.580 -0.554 RESID 36 (N): HA 4.611 4.611 4.539 0.072 RESID 36 (N): CA 53.478 53.478 53.696 -0.218 RESID 36 (N): CB 36.839 36.839 37.292 -0.453 RESID 36 (N): H 8.062 8.062 8.258 -0.196 RESID 37 (G): N 111.719 111.719 108.696 3.023 RESID 37 (G): CA 45.230 45.230 45.471 -0.241 RESID 37 (G): H 8.285 8.285 8.181 0.104 RESID 38 (Y): N 114.733 114.733 114.536 0.197 RESID 38 (Y): HA 5.107 5.107 5.299 -0.192 RESID 38 (Y): CA 55.398 55.398 55.198 0.200 RESID 38 (Y): CB 39.246 39.246 40.252 -1.006 RESID 38 (Y): H 7.158 7.158 7.218 -0.060 RESID 39 (Q): N 117.964 117.964 117.091 0.873 RESID 39 (Q): HA 5.472 5.472 5.074 0.398 RESID 39 (Q): CA 52.396 52.396 53.776 -1.380 RESID 39 (Q): CB 30.812 30.812 32.539 -1.727 RESID 39 (Q): H 9.401 9.401 8.918 0.483 RESID 40 (E): N 123.527 123.527 121.394 2.133 RESID 40 (E): HA 5.809 5.809 5.593 0.216 RESID 40 (E): CA 54.574 54.574 54.741 -0.167 RESID 40 (E): CB 35.999 35.999 34.456 1.543 RESID 40 (E): H 9.027 9.027 8.879 0.148 RESID 41 (I): N 124.884 124.884 122.800 2.084 RESID 41 (I): HA 4.686 4.686 4.520 0.166 RESID 41 (I): CA 59.126 59.126 60.292 -1.166 RESID 41 (I): CB 42.658 42.658 42.031 0.627 RESID 41 (I): H 8.503 8.503 8.202 0.301 RESID 42 (R): N 127.316 127.316 129.234 -1.918 RESID 42 (R): HA 5.136 5.136 4.481 0.655 RESID 42 (R): CA 54.461 54.461 55.976 -1.515 RESID 42 (R): CB 32.141 32.141 30.257 1.884 RESID 42 (R): H 7.942 7.942 8.678 -0.736 RESID 43 (V): N 126.060 126.060 126.840 -0.780 RESID 43 (V): HA 4.357 4.357 4.289 0.068 RESID 43 (V): CA 61.020 61.020 61.654 -0.634 RESID 43 (V): CB 34.375 34.375 32.603 1.772 RESID 43 (V): H 9.158 9.158 8.925 0.233 RESID 44 (E): N 127.592 127.592 129.293 -1.701 RESID 44 (E): HA 4.782 4.782 4.344 0.438 RESID 44 (E): CA 55.944 55.944 56.482 -0.538 RESID 44 (E): CB 31.779 31.779 30.131 1.647 RESID 44 (E): H 9.086 9.086 8.950 0.136 RESID 45 (V): N 126.323 126.323 128.629 -2.306 RESID 45 (V): HA 4.910 4.910 4.782 0.128 RESID 45 (V): CA 61.122 61.122 61.580 -0.458 RESID 45 (V): CB 31.501 31.501 32.207 -0.706 RESID 45 (V): H 8.617 8.617 9.021 -0.404 RESID 46 (M): N 127.658 127.658 124.441 3.217 RESID 46 (M): HA 4.755 4.755 4.851 -0.096 RESID 46 (M): CA 55.999 55.999 54.330 1.669 RESID 46 (M): CB 32.530 32.530 33.158 -0.628 RESID 46 (M): H 8.319 8.319 7.950 0.369 RESID 47 (G): N 119.231 119.231 106.984 12.247 RESID 47 (G): CA 46.863 46.863 45.263 1.600 RESID 47 (G): H 10.065 10.065 8.649 1.417 RESID 48 (G): N 102.924 102.924 105.440 -2.516 RESID 48 (G): CA 43.176 43.176 44.023 -0.847 RESID 48 (G): H 6.639 6.639 7.560 -0.921 RESID 49 (Y): N 120.115 120.115 118.539 1.576 RESID 49 (Y): HA 5.267 5.267 5.011 0.256 RESID 49 (Y): CA 56.991 56.991 57.496 -0.505 RESID 49 (Y): CB 40.490 40.490 38.099 2.391 RESID 49 (Y): H 8.364 8.364 8.467 -0.103 RESID 50 (T): N 117.545 117.545 119.201 -1.656 RESID 50 (T): HA 4.742 4.742 4.348 0.394 RESID 50 (T): CA 59.224 59.224 65.390 -6.166 RESID 50 (T): CB 71.576 71.576 67.824 3.752 RESID 50 (T): H 8.574 8.574 8.420 0.154 RESID 51 (P): HA 4.928 4.928 4.695 0.233 RESID 51 (P): CA 63.206 63.206 62.964 0.242 RESID 51 (P): CB 34.946 34.946 31.443 3.503 RESID 52 (E): N 114.661 114.661 121.466 -6.805 RESID 52 (E): HA 4.468 4.468 4.091 0.377 RESID 52 (E): CA 55.828 55.828 58.913 -3.085 RESID 52 (E): CB 30.239 30.239 29.991 0.248 RESID 52 (E): H 8.351 8.351 8.452 -0.101 RESID 53 (L): N 123.273 123.273 116.212 7.061 RESID 53 (L): HA 5.504 5.504 5.562 -0.058 RESID 53 (L): CA 54.005 54.005 52.672 1.333 RESID 53 (L): CB 44.276 44.276 44.123 0.152 RESID 53 (L): H 7.476 7.476 7.584 -0.108 RESID 54 (I): N 121.159 121.159 120.338 0.821 RESID 54 (I): HA 5.238 5.238 5.324 -0.086 RESID 54 (I): CA 59.006 59.006 59.110 -0.104 RESID 54 (I): CB 41.979 41.979 39.410 2.569 RESID 54 (I): H 8.732 8.732 9.197 -0.465 RESID 55 (V): N 123.295 123.295 126.530 -3.235 RESID 55 (V): HA 5.138 5.138 5.006 0.132 RESID 55 (V): CA 61.216 61.216 60.861 0.355 RESID 55 (V): CB 33.376 33.376 31.810 1.566 RESID 55 (V): H 8.456 8.456 8.725 -0.269 RESID 56 (L): N 129.681 129.681 127.359 2.322 RESID 56 (L): HA 4.637 4.637 5.037 -0.400 RESID 56 (L): CA 53.044 53.044 53.403 -0.359 RESID 56 (L): CB 45.712 45.712 46.605 -0.893 RESID 56 (L): H 9.646 9.646 9.334 0.312 RESID 57 (K): N 121.874 121.874 119.816 2.058 RESID 57 (K): HA 4.815 4.815 4.743 0.072 RESID 57 (K): CA 55.095 55.095 55.656 -0.561 RESID 57 (K): CB 33.701 33.701 34.166 -0.465 RESID 57 (K): H 9.619 9.619 8.878 0.741 RESID 58 (K): N 124.865 124.865 120.903 3.962 RESID 58 (K): HA 3.714 3.714 4.608 -0.894 RESID 58 (K): CA 57.532 57.532 55.235 2.297 RESID 58 (K): CB 33.246 33.246 34.064 -0.818 RESID 58 (K): H 8.793 8.793 8.066 0.727 RESID 59 (S): N 113.482 113.482 117.863 -4.381 RESID 59 (S): HA 4.084 4.084 4.096 -0.012 RESID 59 (S): CA 61.005 61.005 59.794 1.211 RESID 59 (S): CB 60.917 60.917 62.680 -1.763 RESID 59 (S): H 8.946 8.946 9.049 -0.103 RESID 60 (V): N 123.081 123.081 121.543 1.538 RESID 60 (V): HA 4.448 4.448 4.580 -0.132 RESID 60 (V): CA 59.101 59.101 58.238 0.863 RESID 60 (V): CB 33.818 33.818 34.964 -1.146 RESID 60 (V): H 6.974 6.974 7.454 -0.480 RESID 61 (P): HA 4.405 4.405 4.584 -0.179 RESID 61 (P): CA 64.752 64.752 62.859 1.893 RESID 61 (P): CB 32.273 32.273 31.328 0.945 RESID 62 (A): N 124.881 124.881 126.589 -1.708 RESID 62 (A): HA 5.452 5.452 5.279 0.173 RESID 62 (A): CA 49.746 49.746 50.208 -0.462 RESID 62 (A): CB 22.483 22.483 22.750 -0.267 RESID 62 (A): H 9.244 9.244 9.163 0.081 RESID 63 (R): N 122.869 122.869 122.160 0.709 RESID 63 (R): HA 4.498 4.498 5.436 -0.938 RESID 63 (R): CA 55.022 55.022 53.545 1.477 RESID 63 (R): CB 31.637 31.637 32.897 -1.260 RESID 63 (R): H 8.858 8.858 9.073 -0.215 RESID 64 (I): N 125.797 125.797 125.329 0.468 RESID 64 (I): HA 4.367 4.367 4.161 0.206 RESID 64 (I): CA 60.028 60.028 58.662 1.366 RESID 64 (I): CB 37.499 37.499 37.179 0.320 RESID 64 (I): H 9.033 9.033 8.879 0.154 RESID 65 (V): N 127.998 127.998 128.134 -0.136 RESID 65 (V): HA 4.122 4.122 4.154 -0.032 RESID 65 (V): CA 61.697 61.697 61.913 -0.216 RESID 65 (V): CB 32.480 32.480 31.579 0.901 RESID 65 (V): H 8.800 8.800 8.783 0.017 RESID 66 (F): N 126.431 126.431 128.195 -1.764 RESID 66 (F): HA 5.190 5.190 5.191 -0.001 RESID 66 (F): CA 58.012 58.012 56.758 1.254 RESID 66 (F): CB 41.731 41.731 40.313 1.418 RESID 66 (F): H 9.536 9.536 9.491 0.045 RESID 67 (D): N 123.469 123.469 125.496 -2.027 RESID 67 (D): HA 4.986 4.986 4.978 0.008 RESID 67 (D): CA 52.158 52.158 53.292 -1.134 RESID 67 (D): CB 42.083 42.083 42.407 -0.324 RESID 67 (D): H 8.806 8.806 8.896 -0.090 RESID 68 (R): N 124.864 124.864 127.980 -3.116 RESID 68 (R): HA 4.760 4.760 4.481 0.279 RESID 68 (R): CA 58.018 58.018 56.757 1.261 RESID 68 (R): CB 30.605 30.605 29.859 0.746 RESID 68 (R): H 8.598 8.598 8.077 0.521 RESID 69 (K): N 126.910 126.910 126.073 0.837 RESID 69 (K): HA 4.662 4.662 4.366 0.296 RESID 69 (K): CA 55.222 55.222 56.594 -1.372 RESID 69 (K): CB 34.788 34.788 33.445 1.343 RESID 69 (K): H 8.348 8.348 8.785 -0.437 RESID 70 (D): N 119.420 119.420 119.705 -0.285 RESID 70 (D): HA 5.085 5.085 4.934 0.151 RESID 70 (D): CA 49.872 49.872 51.308 -1.436 RESID 70 (D): CB 45.194 45.194 42.971 2.223 RESID 70 (D): H 6.675 6.675 7.879 -1.204 RESID 71 (P): HA 4.589 4.589 4.538 0.051 RESID 71 (P): CA 63.781 63.781 62.703 1.078 RESID 72 (S): N 121.578 121.578 117.593 3.985 RESID 72 (S): HA 4.462 4.462 4.466 -0.004 RESID 72 (S): CA 57.029 57.029 55.518 1.511 RESID 72 (S): CB 63.781 63.781 64.103 -0.322 RESID 72 (S): H 8.624 8.624 7.587 1.037 RESID 73 (P): HA 4.348 4.348 4.353 -0.005 RESID 73 (P): CA 64.297 64.297 64.947 -0.650 RESID 74 (C): N 114.456 114.456 114.768 -0.312 RESID 74 (C): HA 4.320 4.320 4.403 -0.083 RESID 74 (C): CA 60.192 60.192 58.809 1.383 RESID 74 (C): CB 27.035 27.035 26.608 0.427 RESID 74 (C): H 8.010 8.010 8.147 -0.137 RESID 75 (L): N 120.476 120.476 118.022 2.454 RESID 75 (L): HA 4.546 4.546 4.461 0.085 RESID 75 (L): CA 53.987 53.987 54.057 -0.070 RESID 75 (L): CB 41.083 41.083 42.230 -1.147 RESID 75 (L): H 7.629 7.629 7.416 0.213 RESID 76 (D): N 117.861 117.861 119.316 -1.455 RESID 76 (D): HA 4.466 4.466 4.400 0.066 RESID 76 (D): CB 41.608 41.608 42.151 -0.543 RESID 76 (D): H 7.465 7.465 7.450 0.015 RESID 77 (Q): HA 5.368 5.368 4.747 0.621 RESID 77 (Q): CA 53.830 53.830 54.796 -0.966 RESID 77 (Q): CB 33.290 33.290 33.722 -0.432 RESID 78 (I): N 123.134 123.134 120.549 2.585 RESID 78 (I): HA 4.893 4.893 4.480 0.413 RESID 78 (I): CA 56.862 56.862 60.019 -3.157 RESID 78 (I): CB 42.611 42.611 41.913 0.699 RESID 78 (I): H 9.043 9.043 8.998 0.045 RESID 79 (V): N 125.068 125.068 128.629 -3.561 RESID 79 (V): HA 4.911 4.911 5.467 -0.556 RESID 79 (V): CB 35.336 35.336 35.247 0.089 RESID 79 (V): H 8.911 8.911 8.220 0.691 RESID 80 (F): N 123.479 123.479 128.503 -5.024 RESID 80 (F): HA 5.574 5.574 5.286 0.288 RESID 80 (F): CA 53.684 53.684 55.685 -2.001 RESID 80 (F): CB 39.905 39.905 39.535 0.370 RESID 80 (F): H 8.628 8.628 9.607 -0.979 RESID 81 (P): HA 4.427 4.427 4.404 0.023 RESID 81 (P): CA 65.254 65.254 65.147 0.107 RESID 81 (P): CB 32.319 32.319 31.567 0.752 RESID 82 (D): N 114.119 114.119 116.791 -2.672 RESID 82 (D): HA 4.484 4.484 4.774 -0.289 RESID 82 (D): CA 55.569 55.569 55.469 0.100 RESID 82 (D): CB 41.625 41.625 41.804 -0.179 RESID 82 (D): H 8.692 8.692 8.592 0.100 RESID 83 (F): N 113.198 113.198 118.686 -5.488 RESID 83 (F): HA 4.618 4.618 4.753 -0.135 RESID 83 (F): CA 57.454 57.454 58.657 -1.203 RESID 83 (F): CB 41.445 41.445 40.835 0.610 RESID 83 (F): H 7.434 7.434 7.849 -0.415 RESID 84 (G): N 108.212 108.212 109.362 -1.150 RESID 84 (G): CA 46.552 46.552 45.762 0.790 RESID 84 (G): H 7.677 7.677 8.577 -0.900 RESID 85 (V): N 117.875 117.875 121.642 -3.767 RESID 85 (V): HA 4.270 4.270 4.409 -0.139 RESID 85 (V): CA 61.664 61.664 61.877 -0.213 RESID 85 (V): CB 34.286 34.286 33.998 0.288 RESID 85 (V): H 7.075 7.075 7.616 -0.541 RESID 86 (H): N 129.355 129.355 128.884 0.471 RESID 86 (H): HA 5.204 5.204 5.573 -0.369 RESID 86 (H): CA 55.513 55.513 54.569 0.945 RESID 86 (H): CB 31.131 31.131 31.717 -0.586 RESID 86 (H): H 8.921 8.921 8.845 0.076 RESID 87 (A): N 126.717 126.717 130.209 -3.492 RESID 87 (A): HA 4.749 4.749 4.525 0.224 RESID 87 (A): CA 50.886 50.886 50.189 0.697 RESID 87 (A): CB 22.088 22.088 22.949 -0.861 RESID 87 (A): H 8.799 8.799 9.112 -0.313 RESID 88 (N): N 119.348 119.348 118.151 1.197 RESID 88 (N): HA 5.125 5.125 4.668 0.457 RESID 88 (N): CA 51.796 51.796 52.164 -0.368 RESID 88 (N): CB 39.015 39.015 39.939 -0.924 RESID 88 (N): H 8.230 8.230 8.207 0.023 RESID 89 (L): N 122.766 122.766 122.993 -0.227 RESID 89 (L): HA 4.440 4.440 4.691 -0.251 RESID 89 (L): CA 50.791 50.791 51.806 -1.016 RESID 89 (L): CB 42.662 42.662 42.441 0.221 RESID 89 (L): H 8.356 8.356 8.527 -0.171 RESID 90 (P): HA 4.434 4.434 4.559 -0.125 RESID 90 (P): CA 61.669 61.669 62.048 -0.379 RESID 91 (M): N 121.751 121.751 125.482 -3.731 RESID 91 (M): HA 4.144 4.144 4.142 0.002 RESID 91 (M): CA 55.460 55.460 55.299 0.161 RESID 91 (M): CB 30.951 30.951 32.263 -1.312 RESID 91 (M): H 8.709 8.709 8.574 0.135 RESID 92 (G): N 112.856 112.856 114.188 -1.332 RESID 92 (G): CA 46.265 46.265 45.068 1.197 RESID 92 (G): H 8.325 8.325 8.690 -0.365 RESID 93 (E): N 116.930 116.930 118.608 -1.678 RESID 93 (E): HA 4.747 4.747 4.755 -0.008 RESID 93 (E): CA 54.151 54.151 54.647 -0.496 RESID 93 (E): CB 33.784 33.784 33.157 0.627 RESID 93 (E): H 7.331 7.331 7.880 -0.549 RESID 94 (E): N 119.837 119.837 119.311 0.526 RESID 94 (E): HA 5.103 5.103 5.231 -0.128 RESID 94 (E): CA 55.340 55.340 55.346 -0.006 RESID 94 (E): CB 31.196 31.196 31.545 -0.349 RESID 94 (E): H 8.418 8.418 8.656 -0.238 RESID 95 (Y): N 124.949 124.949 126.029 -1.080 RESID 95 (Y): HA 4.637 4.637 4.809 -0.172 RESID 95 (Y): CA 58.125 58.125 57.422 0.703 RESID 95 (Y): CB 43.144 43.144 41.989 1.155 RESID 95 (Y): H 9.059 9.059 9.228 -0.169 RESID 96 (V): N 128.075 128.075 126.204 1.871 RESID 96 (V): HA 4.440 4.440 4.985 -0.545 RESID 96 (V): CA 61.772 61.772 60.166 1.606 RESID 96 (V): CB 32.805 32.805 34.264 -1.459 RESID 96 (V): H 7.795 7.795 8.215 -0.420 RESID 97 (V): N 129.541 129.541 129.536 0.005 RESID 97 (V): HA 3.917 3.917 4.279 -0.362 RESID 97 (V): CA 61.821 61.821 60.848 0.973 RESID 97 (V): CB 33.313 33.313 32.892 0.421 RESID 97 (V): H 9.110 9.110 8.923 0.187 RESID 98 (E): N 127.575 127.575 129.018 -1.443 RESID 98 (E): HA 5.237 5.237 4.838 0.399 RESID 98 (E): CA 54.576 54.576 56.182 -1.606 RESID 98 (E): CB 30.995 30.995 30.419 0.576 RESID 98 (E): H 8.166 8.166 8.699 -0.533 RESID 99 (I): N 118.374 118.374 121.956 -3.582 RESID 99 (I): HA 4.386 4.386 4.566 -0.180 RESID 99 (I): CA 59.143 59.143 58.834 0.309 RESID 99 (I): CB 43.580 43.580 41.853 1.726 RESID 99 (I): H 7.881 7.881 8.870 -0.989 RESID 100 (T): N 119.619 119.619 117.484 2.135 RESID 100 (T): HA 4.717 4.717 4.855 -0.138 RESID 100 (T): CA 58.983 58.983 59.166 -0.183 RESID 100 (T): CB 69.121 69.121 69.064 0.057 RESID 100 (T): H 8.885 8.885 8.379 0.506 RESID 101 (P): HA 4.620 4.620 4.646 -0.026 RESID 101 (P): CA 62.096 62.096 62.867 -0.771 RESID 101 (P): CB 32.296 32.296 31.951 0.345 RESID 102 (E): N 124.589 124.589 124.440 0.149 RESID 102 (E): HA 4.379 4.379 4.327 0.052 RESID 102 (E): CA 56.649 56.649 57.737 -1.088 RESID 102 (E): CB 30.740 30.740 30.527 0.212 RESID 102 (E): H 8.574 8.574 8.334 0.240 RESID 103 (Q): N 118.304 118.304 117.219 1.085 RESID 103 (Q): HA 4.662 4.662 4.595 0.067 RESID 103 (Q): CA 53.956 53.956 54.760 -0.804 RESID 103 (Q): CB 31.762 31.762 31.608 0.154 RESID 103 (Q): H 8.518 8.518 7.712 0.806 RESID 104 (A): N 124.603 124.603 126.571 -1.968 RESID 104 (A): HA 4.195 4.195 4.602 -0.407 RESID 104 (A): CA 51.886 51.886 52.016 -0.130 RESID 104 (A): CB 19.377 19.377 19.297 0.080 RESID 104 (A): H 8.575 8.575 8.510 0.065 RESID 105 (G): N 108.486 108.486 111.957 -3.471 RESID 105 (G): CA 44.726 44.726 45.395 -0.669 RESID 105 (G): H 8.710 8.710 8.096 0.614 RESID 106 (E): N 118.462 118.462 120.530 -2.068 RESID 106 (E): HA 5.098 5.098 5.284 -0.186 RESID 106 (E): CA 54.382 54.382 55.799 -1.417 RESID 106 (E): CB 31.878 31.878 31.230 0.648 RESID 106 (E): H 7.620 7.620 8.214 -0.594 RESID 107 (F): N 123.388 123.388 125.048 -1.660 RESID 107 (F): HA 4.999 4.999 5.240 -0.241 RESID 107 (F): CA 56.623 56.623 56.629 -0.006 RESID 107 (F): CB 43.035 43.035 43.256 -0.221 RESID 107 (F): H 9.381 9.381 9.550 -0.169 RESID 108 (S): N 117.621 117.621 114.877 2.744 RESID 108 (S): HA 5.137 5.137 5.261 -0.124 RESID 108 (S): CA 58.465 58.465 57.377 1.088 RESID 108 (S): CB 65.864 65.864 66.428 -0.564 RESID 108 (S): H 8.846 8.846 9.193 -0.347 RESID 109 (F): N 116.119 116.119 115.164 0.955 RESID 109 (F): HA 5.154 5.154 4.844 0.310 RESID 109 (F): CA 55.800 55.800 56.523 -0.723 RESID 109 (F): CB 39.858 39.858 40.885 -1.027 RESID 109 (F): H 7.646 7.646 8.318 -0.672 RESID 110 (A): N 121.615 121.615 124.388 -2.773 RESID 110 (A): HA 5.258 5.258 5.003 0.255 RESID 110 (A): CA 50.940 50.940 52.024 -1.084 RESID 110 (A): CB 24.724 24.724 22.216 2.508 RESID 110 (A): H 8.826 8.826 7.931 0.895 RESID 111 (C): N 114.162 114.162 117.395 -3.233 RESID 111 (C): HA 5.372 5.372 4.764 0.608 RESID 111 (C): CA 55.651 55.651 58.154 -2.503 RESID 111 (C): CB 33.551 33.551 30.314 3.237 RESID 111 (C): H 7.820 7.820 8.580 -0.760 RESID 112 (G): N 108.348 108.348 114.583 -6.235 RESID 112 (G): H 8.277 8.277 8.568 -0.291 RESID 117 (H): N 117.324 117.324 119.111 -1.787 RESID 117 (H): HA 4.540 4.540 4.754 -0.214 RESID 117 (H): CA 56.897 56.897 56.045 0.851 RESID 117 (H): CB 29.675 29.675 31.429 -1.754 RESID 117 (H): H 8.670 8.670 8.679 -0.009 RESID 118 (G): N 109.716 109.716 110.764 -1.048 RESID 118 (G): CA 43.143 43.143 44.505 -1.362 RESID 118 (G): H 8.350 8.350 8.072 0.278 RESID 119 (K): N 120.631 120.631 125.885 -5.254 RESID 119 (K): HA 4.949 4.949 5.115 -0.166 RESID 119 (K): CA 55.192 55.192 54.387 0.805 RESID 119 (K): CB 36.931 36.931 37.133 -0.202 RESID 119 (K): H 8.561 8.561 9.040 -0.479 RESID 120 (M): N 123.525 123.525 123.673 -0.148 RESID 120 (M): HA 5.565 5.565 5.377 0.188 RESID 120 (M): CA 53.142 53.142 54.565 -1.423 RESID 120 (M): CB 37.448 37.448 37.644 -0.195 RESID 120 (M): H 9.329 9.329 9.221 0.108 RESID 121 (I): N 127.707 127.707 126.270 1.437 RESID 121 (I): HA 4.890 4.890 5.039 -0.149 RESID 121 (I): CA 60.048 60.048 60.441 -0.393 RESID 121 (I): CB 39.806 39.806 40.457 -0.651 RESID 121 (I): H 9.471 9.471 9.376 0.095 RESID 122 (V): N 127.738 127.738 128.526 -0.788 RESID 122 (V): HA 4.994 4.994 4.869 0.125 RESID 122 (V): CA 60.618 60.618 61.754 -1.136 RESID 122 (V): CB 33.297 33.297 32.827 0.470 RESID 122 (V): H 9.350 9.350 9.105 0.245 N HA C CA CB H RESID 29 (G): -2.830 ----- ----- 0.237 ----- 0.298 RESID 30 (Q): 1.542 -0.068 ----- 0.144 -1.872 -0.694 RESID 31 (K): -0.623 0.471 ----- 0.006 -0.210 -0.058 RESID 32 (A): -5.229 -0.139 ----- 0.422 -1.144 0.038 RESID 33 (Q): 1.113 0.098 ----- -0.154 0.250 0.318 RESID 34 (Q): 0.148 -0.143 ----- -0.445 -1.894 0.519 RESID 35 (K): 2.981 0.185 ----- -0.157 -1.250 -0.132 RESID 36 (N): -0.554 0.072 ----- -0.218 -0.453 -0.196 RESID 37 (G): 3.023 ----- ----- -0.241 ----- 0.104 RESID 38 (Y): 0.197 -0.192 ----- 0.200 -1.006 -0.060 RESID 39 (Q): 0.873 0.398 ----- -1.380 -1.727 0.483 RESID 40 (E): 2.133 0.216 ----- -0.167 1.543 0.148 RESID 41 (I): 2.084 0.166 ----- -1.166 0.627 0.301 RESID 42 (R): -1.918 0.655 ----- -1.515 1.884 -0.736 RESID 43 (V): -0.780 0.068 ----- -0.634 1.772 0.233 RESID 44 (E): -1.701 0.438 ----- -0.538 1.647 0.136 RESID 45 (V): -2.306 0.128 ----- -0.458 -0.706 -0.404 RESID 46 (M): 3.217 -0.096 ----- 1.669 -0.628 0.369 RESID 47 (G): 12.247 ----- ----- 1.600 ----- 1.417 RESID 48 (G): -2.516 ----- ----- -0.847 ----- -0.921 RESID 49 (Y): 1.576 0.256 ----- -0.505 2.391 -0.103 RESID 50 (T): -1.656 0.394 ----- -6.166 3.752 0.154 RESID 51 (P): ----- 0.233 ----- 0.242 3.503 ----- RESID 52 (E): -6.805 0.377 ----- -3.085 0.248 -0.101 RESID 53 (L): 7.061 -0.058 ----- 1.333 0.152 -0.108 RESID 54 (I): 0.821 -0.086 ----- -0.104 2.569 -0.465 RESID 55 (V): -3.235 0.132 ----- 0.355 1.566 -0.269 RESID 56 (L): 2.322 -0.400 ----- -0.359 -0.893 0.312 RESID 57 (K): 2.058 0.072 ----- -0.561 -0.465 0.741 RESID 58 (K): 3.962 -0.894 ----- 2.297 -0.818 0.727 RESID 59 (S): -4.381 -0.012 ----- 1.211 -1.763 -0.103 RESID 60 (V): 1.538 -0.132 ----- 0.863 -1.146 -0.480 RESID 61 (P): ----- -0.179 ----- 1.893 0.945 ----- RESID 62 (A): -1.708 0.173 ----- -0.462 -0.267 0.081 RESID 63 (R): 0.709 -0.938 ----- 1.477 -1.260 -0.215 RESID 64 (I): 0.468 0.206 ----- 1.366 0.320 0.154 RESID 65 (V): -0.136 -0.032 ----- -0.216 0.901 0.017 RESID 66 (F): -1.764 -0.001 ----- 1.254 1.418 0.045 RESID 67 (D): -2.027 0.008 ----- -1.134 -0.324 -0.090 RESID 68 (R): -3.116 0.279 ----- 1.261 0.746 0.521 RESID 69 (K): 0.837 0.296 ----- -1.372 1.343 -0.437 RESID 70 (D): -0.285 0.151 ----- -1.436 2.223 -1.204 RESID 71 (P): ----- 0.051 ----- 1.078 ----- ----- RESID 72 (S): 3.985 -0.004 ----- 1.511 -0.322 1.037 RESID 73 (P): ----- -0.005 ----- -0.650 ----- ----- RESID 74 (C): -0.312 -0.083 ----- 1.383 0.427 -0.137 RESID 75 (L): 2.454 0.085 ----- -0.070 -1.147 0.213 RESID 76 (D): -1.455 0.066 ----- ----- -0.543 0.015 RESID 77 (Q): ----- 0.621 ----- -0.966 -0.432 ----- RESID 78 (I): 2.585 0.413 ----- -3.157 0.699 0.045 RESID 79 (V): -3.561 -0.556 ----- ----- 0.089 0.691 RESID 80 (F): -5.024 0.288 ----- -2.001 0.370 -0.979 RESID 81 (P): ----- 0.023 ----- 0.107 0.752 ----- RESID 82 (D): -2.672 -0.289 ----- 0.100 -0.179 0.100 RESID 83 (F): -5.488 -0.135 ----- -1.203 0.610 -0.415 RESID 84 (G): -1.150 ----- ----- 0.790 ----- -0.900 RESID 85 (V): -3.767 -0.139 ----- -0.213 0.288 -0.541 RESID 86 (H): 0.471 -0.369 ----- 0.945 -0.586 0.076 RESID 87 (A): -3.492 0.224 ----- 0.697 -0.861 -0.313 RESID 88 (N): 1.197 0.457 ----- -0.368 -0.924 0.023 RESID 89 (L): -0.227 -0.251 ----- -1.016 0.221 -0.171 RESID 90 (P): ----- -0.125 ----- -0.379 ----- ----- RESID 91 (M): -3.731 0.002 ----- 0.161 -1.312 0.135 RESID 92 (G): -1.332 ----- ----- 1.197 ----- -0.365 RESID 93 (E): -1.678 -0.008 ----- -0.496 0.627 -0.549 RESID 94 (E): 0.526 -0.128 ----- -0.006 -0.349 -0.238 RESID 95 (Y): -1.080 -0.172 ----- 0.703 1.155 -0.169 RESID 96 (V): 1.871 -0.545 ----- 1.606 -1.459 -0.420 RESID 97 (V): 0.005 -0.362 ----- 0.973 0.421 0.187 RESID 98 (E): -1.443 0.399 ----- -1.606 0.576 -0.533 RESID 99 (I): -3.582 -0.180 ----- 0.309 1.726 -0.989 RESID 100 (T): 2.135 -0.138 ----- -0.183 0.057 0.506 RESID 101 (P): ----- -0.026 ----- -0.771 0.345 ----- RESID 102 (E): 0.149 0.052 ----- -1.088 0.212 0.240 RESID 103 (Q): 1.085 0.067 ----- -0.804 0.154 0.806 RESID 104 (A): -1.968 -0.407 ----- -0.130 0.080 0.065 RESID 105 (G): -3.471 ----- ----- -0.669 ----- 0.614 RESID 106 (E): -2.068 -0.186 ----- -1.417 0.648 -0.594 RESID 107 (F): -1.660 -0.241 ----- -0.006 -0.221 -0.169 RESID 108 (S): 2.744 -0.124 ----- 1.088 -0.564 -0.347 RESID 109 (F): 0.955 0.310 ----- -0.723 -1.027 -0.672 RESID 110 (A): -2.773 0.255 ----- -1.084 2.508 0.895 RESID 111 (C): -3.233 0.608 ----- -2.503 3.237 -0.760 RESID 112 (G): -6.235 ----- ----- ----- ----- -0.291 RESID 117 (H): -1.787 -0.214 ----- 0.851 -1.754 -0.009 RESID 118 (G): -1.048 ----- ----- -1.362 ----- 0.278 RESID 119 (K): -5.254 -0.166 ----- 0.805 -0.202 -0.479 RESID 120 (M): -0.148 0.188 ----- -1.423 -0.195 0.108 RESID 121 (I): 1.437 -0.149 ----- -0.393 -0.651 0.095 RESID 122 (V): -0.788 0.125 ----- -1.136 0.470 0.245 DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 83 Average Difference: 0.556 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 97 Average Difference: -0.018 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 87 Average Difference: 0.196 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 78 Average Difference: -0.191 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 83 Average Difference: 0.038 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 114.879 5.087 RESID 28 (M): H 8.438 8.438 7.744 0.694 RESID 29 (G): N 109.326 109.326 106.841 2.485 RESID 29 (G): CA 44.803 44.803 44.176 0.627 RESID 29 (G): H 8.343 8.343 7.792 0.551 RESID 30 (Q): N 121.171 121.171 118.532 2.639 RESID 30 (Q): HA 4.548 4.548 4.710 -0.162 RESID 30 (Q): CA 54.981 54.981 54.214 0.767 RESID 30 (Q): CB 30.824 30.824 32.941 -2.117 RESID 30 (Q): H 8.174 8.174 8.829 -0.655 RESID 31 (K): N 125.160 125.160 124.910 0.250 RESID 31 (K): HA 4.829 4.829 4.366 0.463 RESID 31 (K): CA 55.952 55.952 56.131 -0.179 RESID 31 (K): CB 33.322 33.322 33.101 0.221 RESID 31 (K): H 8.713 8.713 8.742 -0.029 RESID 32 (A): N 123.842 123.842 129.249 -5.407 RESID 32 (A): HA 4.125 4.125 4.240 -0.115 RESID 32 (A): CA 52.301 52.301 51.994 0.307 RESID 32 (A): CB 18.956 18.956 20.018 -1.062 RESID 32 (A): H 8.152 8.152 8.157 -0.005 RESID 33 (Q): N 121.807 121.807 120.577 1.230 RESID 33 (Q): HA 4.380 4.380 4.318 0.062 RESID 33 (Q): CA 55.299 55.299 55.286 0.013 RESID 33 (Q): CB 29.835 29.835 29.582 0.252 RESID 33 (Q): H 8.808 8.808 8.468 0.340 RESID 34 (Q): N 124.320 124.320 124.288 0.032 RESID 34 (Q): HA 4.212 4.212 4.347 -0.135 RESID 34 (Q): CA 55.368 55.368 55.733 -0.365 RESID 34 (Q): CB 27.615 27.615 29.088 -1.473 RESID 34 (Q): H 9.025 9.025 8.491 0.534 RESID 35 (K): N 126.662 126.662 123.605 3.057 RESID 35 (K): HA 4.441 4.441 4.215 0.226 RESID 35 (K): CA 54.126 54.126 54.394 -0.268 RESID 35 (K): CB 31.475 31.475 32.563 -1.088 RESID 35 (K): H 8.479 8.479 8.491 -0.012 RESID 36 (N): N 118.026 118.026 119.382 -1.356 RESID 36 (N): HA 4.611 4.611 4.551 0.060 RESID 36 (N): CA 53.478 53.478 53.218 0.260 RESID 36 (N): CB 36.839 36.839 36.509 0.330 RESID 36 (N): H 8.062 8.062 8.147 -0.085 RESID 37 (G): N 111.719 111.719 109.034 2.685 RESID 37 (G): CA 45.230 45.230 45.612 -0.382 RESID 37 (G): H 8.285 8.285 8.089 0.196 RESID 38 (Y): N 114.733 114.733 114.277 0.456 RESID 38 (Y): HA 5.107 5.107 5.263 -0.156 RESID 38 (Y): CA 55.398 55.398 55.289 0.109 RESID 38 (Y): CB 39.246 39.246 40.260 -1.014 RESID 38 (Y): H 7.158 7.158 7.179 -0.021 RESID 39 (Q): N 117.964 117.964 117.560 0.404 RESID 39 (Q): HA 5.472 5.472 5.083 0.389 RESID 39 (Q): CA 52.396 52.396 53.853 -1.457 RESID 39 (Q): CB 30.812 30.812 32.498 -1.685 RESID 39 (Q): H 9.401 9.401 8.940 0.461 RESID 40 (E): N 123.527 123.527 120.954 2.573 RESID 40 (E): HA 5.809 5.809 5.565 0.244 RESID 40 (E): CA 54.574 54.574 54.823 -0.249 RESID 40 (E): CB 35.999 35.999 34.436 1.563 RESID 40 (E): H 9.027 9.027 8.843 0.184 RESID 41 (I): N 124.884 124.884 122.546 2.338 RESID 41 (I): HA 4.686 4.686 4.497 0.189 RESID 41 (I): CA 59.126 59.126 60.487 -1.361 RESID 41 (I): CB 42.658 42.658 42.126 0.532 RESID 41 (I): H 8.503 8.503 8.174 0.329 RESID 42 (R): N 127.316 127.316 129.306 -1.990 RESID 42 (R): HA 5.136 5.136 4.599 0.537 RESID 42 (R): CA 54.461 54.461 55.739 -1.278 RESID 42 (R): CB 32.141 32.141 30.526 1.615 RESID 42 (R): H 7.942 7.942 8.629 -0.687 RESID 43 (V): N 126.060 126.060 128.536 -2.476 RESID 43 (V): HA 4.357 4.357 4.201 0.156 RESID 43 (V): CA 61.020 61.020 61.681 -0.661 RESID 43 (V): CB 34.375 34.375 32.549 1.826 RESID 43 (V): H 9.158 9.158 9.002 0.156 RESID 44 (E): N 127.592 127.592 129.265 -1.673 RESID 44 (E): HA 4.782 4.782 4.320 0.462 RESID 44 (E): CA 55.944 55.944 56.955 -1.011 RESID 44 (E): CB 31.779 31.779 30.249 1.530 RESID 44 (E): H 9.086 9.086 8.964 0.122 RESID 45 (V): N 126.323 126.323 127.354 -1.031 RESID 45 (V): HA 4.910 4.910 4.752 0.158 RESID 45 (V): CA 61.122 61.122 61.389 -0.267 RESID 45 (V): CB 31.501 31.501 31.710 -0.210 RESID 45 (V): H 8.617 8.617 9.035 -0.418 RESID 46 (M): N 127.658 127.658 124.321 3.337 RESID 46 (M): HA 4.755 4.755 4.803 -0.048 RESID 46 (M): CA 55.999 55.999 54.404 1.595 RESID 46 (M): CB 32.530 32.530 33.072 -0.542 RESID 46 (M): H 8.319 8.319 7.925 0.394 RESID 47 (G): N 119.231 119.231 107.912 11.319 RESID 47 (G): CA 46.863 46.863 45.614 1.249 RESID 47 (G): H 10.065 10.065 8.367 1.698 RESID 48 (G): N 102.924 102.924 106.549 -3.625 RESID 48 (G): CA 43.176 43.176 44.545 -1.369 RESID 48 (G): H 6.639 6.639 7.609 -0.970 RESID 49 (Y): N 120.115 120.115 118.836 1.279 RESID 49 (Y): HA 5.267 5.267 5.434 -0.167 RESID 49 (Y): CA 56.991 56.991 56.842 0.149 RESID 49 (Y): CB 40.490 40.490 40.231 0.259 RESID 49 (Y): H 8.364 8.364 8.284 0.080 RESID 50 (T): N 117.545 117.545 118.533 -0.988 RESID 50 (T): HA 4.742 4.742 4.374 0.368 RESID 50 (T): CA 59.224 59.224 65.365 -6.141 RESID 50 (T): CB 71.576 71.576 68.110 3.466 RESID 50 (T): H 8.574 8.574 8.385 0.189 RESID 51 (P): HA 4.928 4.928 4.540 0.388 RESID 51 (P): CA 63.206 63.206 63.006 0.200 RESID 51 (P): CB 34.946 34.946 30.960 3.986 RESID 52 (E): N 114.661 114.661 121.475 -6.814 RESID 52 (E): HA 4.468 4.468 4.047 0.421 RESID 52 (E): CA 55.828 55.828 58.889 -3.061 RESID 52 (E): CB 30.239 30.239 29.943 0.296 RESID 52 (E): H 8.351 8.351 8.450 -0.099 RESID 53 (L): N 123.273 123.273 116.117 7.156 RESID 53 (L): HA 5.504 5.504 5.533 -0.029 RESID 53 (L): CA 54.005 54.005 52.500 1.505 RESID 53 (L): CB 44.276 44.276 44.117 0.159 RESID 53 (L): H 7.476 7.476 7.501 -0.025 RESID 54 (I): N 121.159 121.159 119.997 1.162 RESID 54 (I): HA 5.238 5.238 5.238 0.000 RESID 54 (I): CA 59.006 59.006 59.347 -0.341 RESID 54 (I): CB 41.979 41.979 39.010 2.969 RESID 54 (I): H 8.732 8.732 9.279 -0.547 RESID 55 (V): N 123.295 123.295 126.614 -3.319 RESID 55 (V): HA 5.138 5.138 4.960 0.178 RESID 55 (V): CA 61.216 61.216 61.971 -0.755 RESID 55 (V): CB 33.376 33.376 32.377 0.999 RESID 55 (V): H 8.456 8.456 8.837 -0.381 RESID 56 (L): N 129.681 129.681 127.515 2.166 RESID 56 (L): HA 4.637 4.637 4.773 -0.136 RESID 56 (L): CA 53.044 53.044 53.436 -0.392 RESID 56 (L): CB 45.712 45.712 45.925 -0.213 RESID 56 (L): H 9.646 9.646 9.203 0.443 RESID 57 (K): N 121.874 121.874 120.189 1.685 RESID 57 (K): HA 4.815 4.815 4.504 0.311 RESID 57 (K): CA 55.095 55.095 55.312 -0.217 RESID 57 (K): CB 33.701 33.701 33.827 -0.126 RESID 57 (K): H 9.619 9.619 8.301 1.318 RESID 58 (K): N 124.865 124.865 120.968 3.897 RESID 58 (K): HA 3.714 3.714 4.518 -0.804 RESID 58 (K): CA 57.532 57.532 55.611 1.921 RESID 58 (K): CB 33.246 33.246 33.824 -0.578 RESID 58 (K): H 8.793 8.793 8.132 0.661 RESID 59 (S): N 113.482 113.482 118.164 -4.682 RESID 59 (S): HA 4.084 4.084 4.077 0.007 RESID 59 (S): CA 61.005 61.005 59.866 1.139 RESID 59 (S): CB 60.917 60.917 62.700 -1.783 RESID 59 (S): H 8.946 8.946 9.113 -0.167 RESID 60 (V): N 123.081 123.081 121.714 1.367 RESID 60 (V): HA 4.448 4.448 4.603 -0.155 RESID 60 (V): CA 59.101 59.101 58.480 0.621 RESID 60 (V): CB 33.818 33.818 35.123 -1.305 RESID 60 (V): H 6.974 6.974 7.629 -0.655 RESID 61 (P): HA 4.405 4.405 4.590 -0.185 RESID 61 (P): CA 64.752 64.752 62.987 1.765 RESID 61 (P): CB 32.273 32.273 31.156 1.117 RESID 62 (A): N 124.881 124.881 126.592 -1.711 RESID 62 (A): HA 5.452 5.452 5.275 0.177 RESID 62 (A): CA 49.746 49.746 50.220 -0.474 RESID 62 (A): CB 22.483 22.483 22.747 -0.265 RESID 62 (A): H 9.244 9.244 9.141 0.103 RESID 63 (R): N 122.869 122.869 122.286 0.583 RESID 63 (R): HA 4.498 4.498 5.427 -0.929 RESID 63 (R): CA 55.022 55.022 53.539 1.483 RESID 63 (R): CB 31.637 31.637 32.840 -1.203 RESID 63 (R): H 8.858 8.858 9.063 -0.205 RESID 64 (I): N 125.797 125.797 125.269 0.528 RESID 64 (I): HA 4.367 4.367 4.330 0.037 RESID 64 (I): CA 60.028 60.028 58.478 1.550 RESID 64 (I): CB 37.499 37.499 37.232 0.267 RESID 64 (I): H 9.033 9.033 8.827 0.206 RESID 65 (V): N 127.998 127.998 128.082 -0.084 RESID 65 (V): HA 4.122 4.122 4.162 -0.040 RESID 65 (V): CA 61.697 61.697 61.820 -0.123 RESID 65 (V): CB 32.480 32.480 31.441 1.039 RESID 65 (V): H 8.800 8.800 8.851 -0.051 RESID 66 (F): N 126.431 126.431 128.677 -2.246 RESID 66 (F): HA 5.190 5.190 5.195 -0.005 RESID 66 (F): CA 58.012 58.012 56.763 1.249 RESID 66 (F): CB 41.731 41.731 40.119 1.612 RESID 66 (F): H 9.536 9.536 9.430 0.106 RESID 67 (D): N 123.469 123.469 125.216 -1.747 RESID 67 (D): HA 4.986 4.986 4.997 -0.011 RESID 67 (D): CA 52.158 52.158 53.209 -1.051 RESID 67 (D): CB 42.083 42.083 42.524 -0.441 RESID 67 (D): H 8.806 8.806 9.083 -0.277 RESID 68 (R): N 124.864 124.864 128.775 -3.911 RESID 68 (R): HA 4.760 4.760 4.368 0.392 RESID 68 (R): CA 58.018 58.018 56.464 1.554 RESID 68 (R): CB 30.605 30.605 30.155 0.450 RESID 68 (R): H 8.598 8.598 8.193 0.405 RESID 69 (K): N 126.910 126.910 127.175 -0.265 RESID 69 (K): HA 4.662 4.662 4.447 0.215 RESID 69 (K): CA 55.222 55.222 56.720 -1.498 RESID 69 (K): CB 34.788 34.788 33.887 0.901 RESID 69 (K): H 8.348 8.348 8.814 -0.466 RESID 70 (D): N 119.420 119.420 119.735 -0.315 RESID 70 (D): HA 5.085 5.085 4.959 0.126 RESID 70 (D): CA 49.872 49.872 51.112 -1.240 RESID 70 (D): CB 45.194 45.194 42.964 2.231 RESID 70 (D): H 6.675 6.675 7.870 -1.195 RESID 71 (P): HA 4.589 4.589 4.536 0.053 RESID 71 (P): CA 63.781 63.781 62.522 1.259 RESID 72 (S): N 121.578 121.578 118.575 3.003 RESID 72 (S): HA 4.462 4.462 4.518 -0.056 RESID 72 (S): CA 57.029 57.029 56.588 0.441 RESID 72 (S): CB 63.781 63.781 62.764 1.017 RESID 72 (S): H 8.624 8.624 7.705 0.919 RESID 73 (P): HA 4.348 4.348 4.373 -0.025 RESID 73 (P): CA 64.297 64.297 65.215 -0.918 RESID 74 (C): N 114.456 114.456 113.114 1.342 RESID 74 (C): HA 4.320 4.320 4.372 -0.052 RESID 74 (C): CA 60.192 60.192 58.604 1.588 RESID 74 (C): CB 27.035 27.035 25.872 1.163 RESID 74 (C): H 8.010 8.010 8.183 -0.173 RESID 75 (L): N 120.476 120.476 118.021 2.455 RESID 75 (L): HA 4.546 4.546 4.449 0.096 RESID 75 (L): CA 53.987 53.987 54.010 -0.023 RESID 75 (L): CB 41.083 41.083 42.454 -1.371 RESID 75 (L): H 7.629 7.629 7.356 0.273 RESID 76 (D): N 117.861 117.861 118.906 -1.045 RESID 76 (D): HA 4.466 4.466 4.379 0.087 RESID 76 (D): CB 41.608 41.608 42.155 -0.547 RESID 76 (D): H 7.465 7.465 7.431 0.034 RESID 77 (Q): HA 5.368 5.368 4.666 0.702 RESID 77 (Q): CA 53.830 53.830 54.366 -0.536 RESID 77 (Q): CB 33.290 33.290 33.142 0.149 RESID 78 (I): N 123.134 123.134 121.003 2.131 RESID 78 (I): HA 4.893 4.893 4.409 0.484 RESID 78 (I): CA 56.862 56.862 60.101 -3.239 RESID 78 (I): CB 42.611 42.611 41.626 0.985 RESID 78 (I): H 9.043 9.043 8.940 0.103 RESID 79 (V): N 125.068 125.068 128.566 -3.498 RESID 79 (V): HA 4.911 4.911 5.380 -0.469 RESID 79 (V): CB 35.336 35.336 35.013 0.323 RESID 79 (V): H 8.911 8.911 8.188 0.723 RESID 80 (F): N 123.479 123.479 128.008 -4.529 RESID 80 (F): HA 5.574 5.574 5.261 0.313 RESID 80 (F): CA 53.684 53.684 55.786 -2.102 RESID 80 (F): CB 39.905 39.905 39.365 0.540 RESID 80 (F): H 8.628 8.628 9.569 -0.941 RESID 81 (P): HA 4.427 4.427 4.398 0.029 RESID 81 (P): CA 65.254 65.254 65.135 0.119 RESID 81 (P): CB 32.319 32.319 31.540 0.779 RESID 82 (D): N 114.119 114.119 116.750 -2.631 RESID 82 (D): HA 4.484 4.484 4.759 -0.275 RESID 82 (D): CA 55.569 55.569 55.451 0.118 RESID 82 (D): CB 41.625 41.625 41.800 -0.175 RESID 82 (D): H 8.692 8.692 8.581 0.111 RESID 83 (F): N 113.198 113.198 118.653 -5.455 RESID 83 (F): HA 4.618 4.618 4.733 -0.115 RESID 83 (F): CA 57.454 57.454 58.707 -1.253 RESID 83 (F): CB 41.445 41.445 40.913 0.533 RESID 83 (F): H 7.434 7.434 7.838 -0.404 RESID 84 (G): N 108.212 108.212 108.971 -0.759 RESID 84 (G): CA 46.552 46.552 45.619 0.933 RESID 84 (G): H 7.677 7.677 8.580 -0.903 RESID 85 (V): N 117.875 117.875 122.358 -4.483 RESID 85 (V): HA 4.270 4.270 4.129 0.141 RESID 85 (V): CA 61.664 61.664 61.632 0.032 RESID 85 (V): CB 34.286 34.286 33.209 1.077 RESID 85 (V): H 7.075 7.075 7.413 -0.338 RESID 86 (H): N 129.355 129.355 124.843 4.512 RESID 86 (H): HA 5.204 5.204 5.608 -0.404 RESID 86 (H): CA 55.513 55.513 53.267 2.246 RESID 86 (H): CB 31.131 31.131 30.182 0.949 RESID 86 (H): H 8.921 8.921 8.283 0.638 RESID 87 (A): N 126.717 126.717 127.622 -0.905 RESID 87 (A): HA 4.749 4.749 4.791 -0.042 RESID 87 (A): CA 50.886 50.886 50.362 0.524 RESID 87 (A): CB 22.088 22.088 22.914 -0.826 RESID 87 (A): H 8.799 8.799 9.087 -0.288 RESID 88 (N): N 119.348 119.348 117.765 1.583 RESID 88 (N): HA 5.125 5.125 4.801 0.324 RESID 88 (N): CA 51.796 51.796 52.751 -0.955 RESID 88 (N): CB 39.015 39.015 40.343 -1.328 RESID 88 (N): H 8.230 8.230 8.327 -0.097 RESID 89 (L): N 122.766 122.766 123.211 -0.445 RESID 89 (L): HA 4.440 4.440 4.739 -0.299 RESID 89 (L): CA 50.791 50.791 51.937 -1.146 RESID 89 (L): CB 42.662 42.662 42.855 -0.193 RESID 89 (L): H 8.356 8.356 8.606 -0.250 RESID 90 (P): HA 4.434 4.434 4.556 -0.122 RESID 90 (P): CA 61.669 61.669 62.094 -0.426 RESID 91 (M): N 121.751 121.751 125.514 -3.763 RESID 91 (M): HA 4.144 4.144 4.152 -0.008 RESID 91 (M): CA 55.460 55.460 55.415 0.045 RESID 91 (M): CB 30.951 30.951 32.252 -1.301 RESID 91 (M): H 8.709 8.709 8.589 0.120 RESID 92 (G): N 112.856 112.856 113.969 -1.113 RESID 92 (G): CA 46.265 46.265 45.048 1.217 RESID 92 (G): H 8.325 8.325 8.611 -0.286 RESID 93 (E): N 116.930 116.930 118.957 -2.027 RESID 93 (E): HA 4.747 4.747 4.757 -0.010 RESID 93 (E): CA 54.151 54.151 54.693 -0.542 RESID 93 (E): CB 33.784 33.784 33.203 0.581 RESID 93 (E): H 7.331 7.331 7.959 -0.628 RESID 94 (E): N 119.837 119.837 119.258 0.579 RESID 94 (E): HA 5.103 5.103 5.299 -0.196 RESID 94 (E): CA 55.340 55.340 55.178 0.162 RESID 94 (E): CB 31.196 31.196 31.742 -0.546 RESID 94 (E): H 8.418 8.418 8.654 -0.236 RESID 95 (Y): N 124.949 124.949 125.935 -0.986 RESID 95 (Y): HA 4.637 4.637 4.817 -0.180 RESID 95 (Y): CA 58.125 58.125 57.407 0.718 RESID 95 (Y): CB 43.144 43.144 41.908 1.236 RESID 95 (Y): H 9.059 9.059 9.311 -0.252 RESID 96 (V): N 128.075 128.075 126.374 1.701 RESID 96 (V): HA 4.440 4.440 4.948 -0.508 RESID 96 (V): CA 61.772 61.772 60.344 1.428 RESID 96 (V): CB 32.805 32.805 34.071 -1.266 RESID 96 (V): H 7.795 7.795 8.236 -0.441 RESID 97 (V): N 129.541 129.541 129.491 0.050 RESID 97 (V): HA 3.917 3.917 4.276 -0.359 RESID 97 (V): CA 61.821 61.821 60.805 1.016 RESID 97 (V): CB 33.313 33.313 32.979 0.334 RESID 97 (V): H 9.110 9.110 8.885 0.225 RESID 98 (E): N 127.575 127.575 128.960 -1.385 RESID 98 (E): HA 5.237 5.237 4.785 0.452 RESID 98 (E): CA 54.576 54.576 56.184 -1.608 RESID 98 (E): CB 30.995 30.995 30.340 0.655 RESID 98 (E): H 8.166 8.166 8.689 -0.523 RESID 99 (I): N 118.374 118.374 122.073 -3.699 RESID 99 (I): HA 4.386 4.386 4.568 -0.182 RESID 99 (I): CA 59.143 59.143 59.046 0.097 RESID 99 (I): CB 43.580 43.580 41.880 1.700 RESID 99 (I): H 7.881 7.881 8.901 -1.020 RESID 100 (T): N 119.619 119.619 117.846 1.773 RESID 100 (T): HA 4.717 4.717 4.803 -0.086 RESID 100 (T): CA 58.983 58.983 58.780 0.203 RESID 100 (T): CB 69.121 69.121 69.174 -0.053 RESID 100 (T): H 8.885 8.885 8.316 0.569 RESID 101 (P): HA 4.620 4.620 4.625 -0.005 RESID 101 (P): CA 62.096 62.096 62.967 -0.871 RESID 101 (P): CB 32.296 32.296 31.638 0.658 RESID 102 (E): N 124.589 124.589 123.882 0.707 RESID 102 (E): HA 4.379 4.379 4.422 -0.043 RESID 102 (E): CA 56.649 56.649 56.509 0.140 RESID 102 (E): CB 30.740 30.740 30.217 0.523 RESID 102 (E): H 8.574 8.574 8.522 0.052 RESID 103 (Q): N 118.304 118.304 117.497 0.807 RESID 103 (Q): HA 4.662 4.662 4.458 0.204 RESID 103 (Q): CA 53.956 53.956 55.606 -1.650 RESID 103 (Q): CB 31.762 31.762 32.143 -0.381 RESID 103 (Q): H 8.518 8.518 7.506 1.012 RESID 104 (A): N 124.603 124.603 126.075 -1.472 RESID 104 (A): HA 4.195 4.195 4.617 -0.422 RESID 104 (A): CA 51.886 51.886 52.001 -0.115 RESID 104 (A): CB 19.377 19.377 19.210 0.167 RESID 104 (A): H 8.575 8.575 8.469 0.106 RESID 105 (G): N 108.486 108.486 111.834 -3.348 RESID 105 (G): CA 44.726 44.726 45.340 -0.614 RESID 105 (G): H 8.710 8.710 8.101 0.609 RESID 106 (E): N 118.462 118.462 120.601 -2.139 RESID 106 (E): HA 5.098 5.098 5.192 -0.094 RESID 106 (E): CA 54.382 54.382 55.815 -1.433 RESID 106 (E): CB 31.878 31.878 31.389 0.489 RESID 106 (E): H 7.620 7.620 8.309 -0.689 RESID 107 (F): N 123.388 123.388 124.314 -0.926 RESID 107 (F): HA 4.999 4.999 5.117 -0.118 RESID 107 (F): CA 56.623 56.623 56.861 -0.238 RESID 107 (F): CB 43.035 43.035 43.155 -0.120 RESID 107 (F): H 9.381 9.381 9.509 -0.128 RESID 108 (S): N 117.621 117.621 114.739 2.882 RESID 108 (S): HA 5.137 5.137 5.195 -0.058 RESID 108 (S): CA 58.465 58.465 57.532 0.933 RESID 108 (S): CB 65.864 65.864 66.374 -0.510 RESID 108 (S): H 8.846 8.846 9.160 -0.314 RESID 109 (F): N 116.119 116.119 114.867 1.252 RESID 109 (F): HA 5.154 5.154 4.768 0.386 RESID 109 (F): CA 55.800 55.800 56.388 -0.588 RESID 109 (F): CB 39.858 39.858 40.819 -0.961 RESID 109 (F): H 7.646 7.646 8.305 -0.659 RESID 110 (A): N 121.615 121.615 123.663 -2.048 RESID 110 (A): HA 5.258 5.258 4.913 0.345 RESID 110 (A): CA 50.940 50.940 51.718 -0.777 RESID 110 (A): CB 24.724 24.724 22.218 2.506 RESID 110 (A): H 8.826 8.826 7.941 0.885 RESID 111 (C): N 114.162 114.162 119.398 -5.236 RESID 111 (C): HA 5.372 5.372 4.670 0.702 RESID 111 (C): CA 55.651 55.651 58.404 -2.753 RESID 111 (C): CB 33.551 33.551 29.201 4.350 RESID 111 (C): H 7.820 7.820 8.990 -1.170 RESID 112 (G): N 108.348 108.348 115.040 -6.692 RESID 112 (G): H 8.277 8.277 8.341 -0.064 RESID 117 (H): N 117.324 117.324 118.513 -1.189 RESID 117 (H): HA 4.540 4.540 4.844 -0.304 RESID 117 (H): CA 56.897 56.897 56.573 0.324 RESID 117 (H): CB 29.675 29.675 33.763 -4.088 RESID 117 (H): H 8.670 8.670 8.629 0.041 RESID 118 (G): N 109.716 109.716 108.765 0.951 RESID 118 (G): CA 43.143 43.143 43.403 -0.260 RESID 118 (G): H 8.350 8.350 7.891 0.459 RESID 119 (K): N 120.631 120.631 124.313 -3.682 RESID 119 (K): HA 4.949 4.949 5.021 -0.072 RESID 119 (K): CA 55.192 55.192 54.354 0.838 RESID 119 (K): CB 36.931 36.931 37.020 -0.089 RESID 119 (K): H 8.561 8.561 8.935 -0.374 RESID 120 (M): N 123.525 123.525 123.403 0.122 RESID 120 (M): HA 5.565 5.565 5.355 0.210 RESID 120 (M): CA 53.142 53.142 54.619 -1.477 RESID 120 (M): CB 37.448 37.448 37.599 -0.151 RESID 120 (M): H 9.329 9.329 9.238 0.091 RESID 121 (I): N 127.707 127.707 126.022 1.685 RESID 121 (I): HA 4.890 4.890 5.052 -0.162 RESID 121 (I): CA 60.048 60.048 60.474 -0.426 RESID 121 (I): CB 39.806 39.806 40.604 -0.798 RESID 121 (I): H 9.471 9.471 9.315 0.156 RESID 122 (V): N 127.738 127.738 127.646 0.092 RESID 122 (V): HA 4.994 4.994 4.825 0.169 RESID 122 (V): CA 60.618 60.618 61.723 -1.105 RESID 122 (V): CB 33.297 33.297 32.819 0.478 RESID 122 (V): H 9.350 9.350 8.934 0.416 N HA C CA CB H RESID 29 (G): 2.485 ----- ----- 0.627 ----- 0.551 RESID 30 (Q): 2.639 -0.162 ----- 0.767 -2.117 -0.655 RESID 31 (K): 0.250 0.463 ----- -0.179 0.221 -0.029 RESID 32 (A): -5.407 -0.115 ----- 0.307 -1.062 -0.005 RESID 33 (Q): 1.230 0.062 ----- 0.013 0.252 0.340 RESID 34 (Q): 0.032 -0.135 ----- -0.365 -1.473 0.534 RESID 35 (K): 3.057 0.226 ----- -0.268 -1.088 -0.012 RESID 36 (N): -1.356 0.060 ----- 0.260 0.330 -0.085 RESID 37 (G): 2.685 ----- ----- -0.382 ----- 0.196 RESID 38 (Y): 0.456 -0.156 ----- 0.109 -1.014 -0.021 RESID 39 (Q): 0.404 0.389 ----- -1.457 -1.685 0.461 RESID 40 (E): 2.573 0.244 ----- -0.249 1.563 0.184 RESID 41 (I): 2.338 0.189 ----- -1.361 0.532 0.329 RESID 42 (R): -1.990 0.537 ----- -1.278 1.615 -0.687 RESID 43 (V): -2.476 0.156 ----- -0.661 1.826 0.156 RESID 44 (E): -1.673 0.462 ----- -1.011 1.530 0.122 RESID 45 (V): -1.031 0.158 ----- -0.267 -0.210 -0.418 RESID 46 (M): 3.337 -0.048 ----- 1.595 -0.542 0.394 RESID 47 (G): 11.319 ----- ----- 1.249 ----- 1.698 RESID 48 (G): -3.625 ----- ----- -1.369 ----- -0.970 RESID 49 (Y): 1.279 -0.167 ----- 0.149 0.259 0.080 RESID 50 (T): -0.988 0.368 ----- -6.141 3.466 0.189 RESID 51 (P): ----- 0.388 ----- 0.200 3.986 ----- RESID 52 (E): -6.814 0.421 ----- -3.061 0.296 -0.099 RESID 53 (L): 7.156 -0.029 ----- 1.505 0.159 -0.025 RESID 54 (I): 1.162 0.000 ----- -0.341 2.969 -0.547 RESID 55 (V): -3.319 0.178 ----- -0.755 0.999 -0.381 RESID 56 (L): 2.166 -0.136 ----- -0.392 -0.213 0.443 RESID 57 (K): 1.685 0.311 ----- -0.217 -0.126 1.318 RESID 58 (K): 3.897 -0.804 ----- 1.921 -0.578 0.661 RESID 59 (S): -4.682 0.007 ----- 1.139 -1.783 -0.167 RESID 60 (V): 1.367 -0.155 ----- 0.621 -1.305 -0.655 RESID 61 (P): ----- -0.185 ----- 1.765 1.117 ----- RESID 62 (A): -1.711 0.177 ----- -0.474 -0.265 0.103 RESID 63 (R): 0.583 -0.929 ----- 1.483 -1.203 -0.205 RESID 64 (I): 0.528 0.037 ----- 1.550 0.267 0.206 RESID 65 (V): -0.084 -0.040 ----- -0.123 1.039 -0.051 RESID 66 (F): -2.246 -0.005 ----- 1.249 1.612 0.106 RESID 67 (D): -1.747 -0.011 ----- -1.051 -0.441 -0.277 RESID 68 (R): -3.911 0.392 ----- 1.554 0.450 0.405 RESID 69 (K): -0.265 0.215 ----- -1.498 0.901 -0.466 RESID 70 (D): -0.315 0.126 ----- -1.240 2.231 -1.195 RESID 71 (P): ----- 0.053 ----- 1.259 ----- ----- RESID 72 (S): 3.003 -0.056 ----- 0.441 1.017 0.919 RESID 73 (P): ----- -0.025 ----- -0.918 ----- ----- RESID 74 (C): 1.342 -0.052 ----- 1.588 1.163 -0.173 RESID 75 (L): 2.455 0.096 ----- -0.023 -1.371 0.273 RESID 76 (D): -1.045 0.087 ----- ----- -0.547 0.034 RESID 77 (Q): ----- 0.702 ----- -0.536 0.149 ----- RESID 78 (I): 2.131 0.484 ----- -3.239 0.985 0.103 RESID 79 (V): -3.498 -0.469 ----- ----- 0.323 0.723 RESID 80 (F): -4.529 0.313 ----- -2.102 0.540 -0.941 RESID 81 (P): ----- 0.029 ----- 0.119 0.779 ----- RESID 82 (D): -2.631 -0.275 ----- 0.118 -0.175 0.111 RESID 83 (F): -5.455 -0.115 ----- -1.253 0.533 -0.404 RESID 84 (G): -0.759 ----- ----- 0.933 ----- -0.903 RESID 85 (V): -4.483 0.141 ----- 0.032 1.077 -0.338 RESID 86 (H): 4.512 -0.404 ----- 2.246 0.949 0.638 RESID 87 (A): -0.905 -0.042 ----- 0.524 -0.826 -0.288 RESID 88 (N): 1.583 0.324 ----- -0.955 -1.328 -0.097 RESID 89 (L): -0.445 -0.299 ----- -1.146 -0.193 -0.250 RESID 90 (P): ----- -0.122 ----- -0.426 ----- ----- RESID 91 (M): -3.763 -0.008 ----- 0.045 -1.301 0.120 RESID 92 (G): -1.113 ----- ----- 1.217 ----- -0.286 RESID 93 (E): -2.027 -0.010 ----- -0.542 0.581 -0.628 RESID 94 (E): 0.579 -0.196 ----- 0.162 -0.546 -0.236 RESID 95 (Y): -0.986 -0.180 ----- 0.718 1.236 -0.252 RESID 96 (V): 1.701 -0.508 ----- 1.428 -1.266 -0.441 RESID 97 (V): 0.050 -0.359 ----- 1.016 0.334 0.225 RESID 98 (E): -1.385 0.452 ----- -1.608 0.655 -0.523 RESID 99 (I): -3.699 -0.182 ----- 0.097 1.700 -1.020 RESID 100 (T): 1.773 -0.086 ----- 0.203 -0.053 0.569 RESID 101 (P): ----- -0.005 ----- -0.871 0.658 ----- RESID 102 (E): 0.707 -0.043 ----- 0.140 0.523 0.052 RESID 103 (Q): 0.807 0.204 ----- -1.650 -0.381 1.012 RESID 104 (A): -1.472 -0.422 ----- -0.115 0.167 0.106 RESID 105 (G): -3.348 ----- ----- -0.614 ----- 0.609 RESID 106 (E): -2.139 -0.094 ----- -1.433 0.489 -0.689 RESID 107 (F): -0.926 -0.118 ----- -0.238 -0.120 -0.128 RESID 108 (S): 2.882 -0.058 ----- 0.933 -0.510 -0.314 RESID 109 (F): 1.252 0.386 ----- -0.588 -0.961 -0.659 RESID 110 (A): -2.048 0.345 ----- -0.777 2.506 0.885 RESID 111 (C): -5.236 0.702 ----- -2.753 4.350 -1.170 RESID 112 (G): -6.692 ----- ----- ----- ----- -0.064 RESID 117 (H): -1.189 -0.304 ----- 0.324 -4.088 0.041 RESID 118 (G): 0.951 ----- ----- -0.260 ----- 0.459 RESID 119 (K): -3.682 -0.072 ----- 0.838 -0.089 -0.374 RESID 120 (M): 0.122 0.210 ----- -1.477 -0.151 0.091 RESID 121 (I): 1.685 -0.162 ----- -0.426 -0.798 0.156 RESID 122 (V): 0.092 0.169 ----- -1.105 0.478 0.416 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 83 Average Difference: 0.262 +/- 3.027 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 97 Average Difference: -0.028 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 87 Average Difference: 0.193 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.367 ppm Count: 78 Average Difference: -0.244 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 83 Average Difference: 0.005 +/- 0.537 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 119.816 0.150 RESID 28 (M): H 8.438 8.438 7.608 0.830 RESID 29 (G): N 109.326 109.326 106.580 2.746 RESID 29 (G): CA 44.803 44.803 43.944 0.859 RESID 29 (G): H 8.343 8.343 8.183 0.160 RESID 30 (Q): N 121.171 121.171 119.400 1.771 RESID 30 (Q): HA 4.548 4.548 4.648 -0.100 RESID 30 (Q): CA 54.981 54.981 54.812 0.168 RESID 30 (Q): CB 30.824 30.824 31.943 -1.119 RESID 30 (Q): H 8.174 8.174 8.899 -0.725 RESID 31 (K): N 125.160 125.160 126.718 -1.558 RESID 31 (K): HA 4.829 4.829 4.319 0.510 RESID 31 (K): CA 55.952 55.952 56.070 -0.118 RESID 31 (K): CB 33.322 33.322 33.278 0.044 RESID 31 (K): H 8.713 8.713 8.776 -0.063 RESID 32 (A): N 123.842 123.842 129.495 -5.653 RESID 32 (A): HA 4.125 4.125 4.249 -0.124 RESID 32 (A): CA 52.301 52.301 52.034 0.267 RESID 32 (A): CB 18.956 18.956 20.027 -1.071 RESID 32 (A): H 8.152 8.152 8.087 0.065 RESID 33 (Q): N 121.807 121.807 120.971 0.836 RESID 33 (Q): HA 4.380 4.380 4.308 0.072 RESID 33 (Q): CA 55.299 55.299 55.383 -0.084 RESID 33 (Q): CB 29.835 29.835 29.557 0.278 RESID 33 (Q): H 8.808 8.808 8.476 0.332 RESID 34 (Q): N 124.320 124.320 124.354 -0.034 RESID 34 (Q): HA 4.212 4.212 4.399 -0.187 RESID 34 (Q): CA 55.368 55.368 55.671 -0.303 RESID 34 (Q): CB 27.615 27.615 29.117 -1.502 RESID 34 (Q): H 9.025 9.025 8.488 0.537 RESID 35 (K): N 126.662 126.662 123.266 3.396 RESID 35 (K): HA 4.441 4.441 4.245 0.196 RESID 35 (K): CA 54.126 54.126 54.169 -0.043 RESID 35 (K): CB 31.475 31.475 32.589 -1.114 RESID 35 (K): H 8.479 8.479 8.530 -0.051 RESID 36 (N): N 118.026 118.026 119.404 -1.378 RESID 36 (N): HA 4.611 4.611 4.566 0.045 RESID 36 (N): CA 53.478 53.478 53.364 0.114 RESID 36 (N): CB 36.839 36.839 36.493 0.346 RESID 36 (N): H 8.062 8.062 8.279 -0.217 RESID 37 (G): N 111.719 111.719 108.918 2.801 RESID 37 (G): CA 45.230 45.230 45.487 -0.257 RESID 37 (G): H 8.285 8.285 8.115 0.170 RESID 38 (Y): N 114.733 114.733 115.128 -0.395 RESID 38 (Y): HA 5.107 5.107 5.296 -0.189 RESID 38 (Y): CA 55.398 55.398 55.448 -0.050 RESID 38 (Y): CB 39.246 39.246 40.352 -1.106 RESID 38 (Y): H 7.158 7.158 7.227 -0.069 RESID 39 (Q): N 117.964 117.964 117.011 0.953 RESID 39 (Q): HA 5.472 5.472 5.084 0.388 RESID 39 (Q): CA 52.396 52.396 53.837 -1.441 RESID 39 (Q): CB 30.812 30.812 32.721 -1.909 RESID 39 (Q): H 9.401 9.401 8.995 0.406 RESID 40 (E): N 123.527 123.527 121.186 2.341 RESID 40 (E): HA 5.809 5.809 5.605 0.204 RESID 40 (E): CA 54.574 54.574 54.887 -0.313 RESID 40 (E): CB 35.999 35.999 34.487 1.512 RESID 40 (E): H 9.027 9.027 8.884 0.143 RESID 41 (I): N 124.884 124.884 122.485 2.399 RESID 41 (I): HA 4.686 4.686 4.526 0.160 RESID 41 (I): CA 59.126 59.126 60.297 -1.171 RESID 41 (I): CB 42.658 42.658 42.151 0.507 RESID 41 (I): H 8.503 8.503 8.276 0.227 RESID 42 (R): N 127.316 127.316 128.939 -1.623 RESID 42 (R): HA 5.136 5.136 4.598 0.538 RESID 42 (R): CA 54.461 54.461 55.880 -1.419 RESID 42 (R): CB 32.141 32.141 30.700 1.442 RESID 42 (R): H 7.942 7.942 8.623 -0.681 RESID 43 (V): N 126.060 126.060 128.666 -2.606 RESID 43 (V): HA 4.357 4.357 4.196 0.161 RESID 43 (V): CA 61.020 61.020 60.209 0.811 RESID 43 (V): CB 34.375 34.375 32.034 2.341 RESID 43 (V): H 9.158 9.158 9.068 0.090 RESID 44 (E): N 127.592 127.592 129.054 -1.462 RESID 44 (E): HA 4.782 4.782 4.365 0.417 RESID 44 (E): CA 55.944 55.944 56.614 -0.670 RESID 44 (E): CB 31.779 31.779 30.003 1.776 RESID 44 (E): H 9.086 9.086 8.936 0.150 RESID 45 (V): N 126.323 126.323 128.848 -2.525 RESID 45 (V): HA 4.910 4.910 4.765 0.145 RESID 45 (V): CA 61.122 61.122 61.760 -0.637 RESID 45 (V): CB 31.501 31.501 32.378 -0.877 RESID 45 (V): H 8.617 8.617 9.025 -0.408 RESID 46 (M): N 127.658 127.658 124.508 3.150 RESID 46 (M): HA 4.755 4.755 4.842 -0.087 RESID 46 (M): CA 55.999 55.999 54.367 1.633 RESID 46 (M): CB 32.530 32.530 33.115 -0.585 RESID 46 (M): H 8.319 8.319 7.818 0.501 RESID 47 (G): N 119.231 119.231 106.967 12.264 RESID 47 (G): CA 46.863 46.863 45.288 1.575 RESID 47 (G): H 10.065 10.065 8.613 1.452 RESID 48 (G): N 102.924 102.924 106.406 -3.482 RESID 48 (G): CA 43.176 43.176 44.372 -1.196 RESID 48 (G): H 6.639 6.639 7.693 -1.054 RESID 49 (Y): N 120.115 120.115 118.771 1.344 RESID 49 (Y): HA 5.267 5.267 5.096 0.171 RESID 49 (Y): CA 56.991 56.991 57.376 -0.385 RESID 49 (Y): CB 40.490 40.490 38.940 1.550 RESID 49 (Y): H 8.364 8.364 8.272 0.092 RESID 50 (T): N 117.545 117.545 119.059 -1.514 RESID 50 (T): HA 4.742 4.742 4.322 0.420 RESID 50 (T): CA 59.224 59.224 65.221 -5.997 RESID 50 (T): CB 71.576 71.576 67.795 3.781 RESID 50 (T): H 8.574 8.574 8.397 0.177 RESID 51 (P): HA 4.928 4.928 4.522 0.406 RESID 51 (P): CA 63.206 63.206 63.059 0.147 RESID 51 (P): CB 34.946 34.946 31.437 3.509 RESID 52 (E): N 114.661 114.661 122.038 -7.377 RESID 52 (E): HA 4.468 4.468 3.970 0.498 RESID 52 (E): CA 55.828 55.828 58.882 -3.054 RESID 52 (E): CB 30.239 30.239 29.846 0.393 RESID 52 (E): H 8.351 8.351 8.456 -0.105 RESID 53 (L): N 123.273 123.273 115.986 7.287 RESID 53 (L): HA 5.504 5.504 5.471 0.033 RESID 53 (L): CA 54.005 54.005 52.587 1.418 RESID 53 (L): CB 44.276 44.276 44.121 0.155 RESID 53 (L): H 7.476 7.476 7.505 -0.029 RESID 54 (I): N 121.159 121.159 119.870 1.289 RESID 54 (I): HA 5.238 5.238 5.270 -0.032 RESID 54 (I): CA 59.006 59.006 59.261 -0.255 RESID 54 (I): CB 41.979 41.979 39.205 2.774 RESID 54 (I): H 8.732 8.732 9.240 -0.508 RESID 55 (V): N 123.295 123.295 126.238 -2.943 RESID 55 (V): HA 5.138 5.138 4.857 0.281 RESID 55 (V): CA 61.216 61.216 62.020 -0.805 RESID 55 (V): CB 33.376 33.376 32.325 1.051 RESID 55 (V): H 8.456 8.456 8.688 -0.232 RESID 56 (L): N 129.681 129.681 127.353 2.328 RESID 56 (L): HA 4.637 4.637 5.116 -0.479 RESID 56 (L): CA 53.044 53.044 53.311 -0.267 RESID 56 (L): CB 45.712 45.712 46.840 -1.128 RESID 56 (L): H 9.646 9.646 9.252 0.394 RESID 57 (K): N 121.874 121.874 119.851 2.023 RESID 57 (K): HA 4.815 4.815 4.814 0.001 RESID 57 (K): CA 55.095 55.095 54.960 0.135 RESID 57 (K): CB 33.701 33.701 34.629 -0.928 RESID 57 (K): H 9.619 9.619 8.981 0.638 RESID 58 (K): N 124.865 124.865 121.196 3.669 RESID 58 (K): HA 3.714 3.714 4.598 -0.884 RESID 58 (K): CA 57.532 57.532 55.729 1.803 RESID 58 (K): CB 33.246 33.246 33.931 -0.685 RESID 58 (K): H 8.793 8.793 7.918 0.875 RESID 59 (S): N 113.482 113.482 117.840 -4.358 RESID 59 (S): HA 4.084 4.084 4.109 -0.025 RESID 59 (S): CA 61.005 61.005 59.831 1.174 RESID 59 (S): CB 60.917 60.917 62.615 -1.698 RESID 59 (S): H 8.946 8.946 9.124 -0.178 RESID 60 (V): N 123.081 123.081 120.994 2.087 RESID 60 (V): HA 4.448 4.448 4.606 -0.158 RESID 60 (V): CA 59.101 59.101 58.520 0.581 RESID 60 (V): CB 33.818 33.818 34.742 -0.923 RESID 60 (V): H 6.974 6.974 7.517 -0.543 RESID 61 (P): HA 4.405 4.405 4.628 -0.223 RESID 61 (P): CA 64.752 64.752 63.078 1.675 RESID 61 (P): CB 32.273 32.273 31.177 1.096 RESID 62 (A): N 124.881 124.881 126.628 -1.747 RESID 62 (A): HA 5.452 5.452 5.349 0.103 RESID 62 (A): CA 49.746 49.746 50.318 -0.572 RESID 62 (A): CB 22.483 22.483 22.834 -0.350 RESID 62 (A): H 9.244 9.244 9.214 0.030 RESID 63 (R): N 122.869 122.869 122.249 0.620 RESID 63 (R): HA 4.498 4.498 5.479 -0.981 RESID 63 (R): CA 55.022 55.022 53.545 1.477 RESID 63 (R): CB 31.637 31.637 33.001 -1.364 RESID 63 (R): H 8.858 8.858 9.136 -0.278 RESID 64 (I): N 125.797 125.797 124.789 1.008 RESID 64 (I): HA 4.367 4.367 4.374 -0.007 RESID 64 (I): CA 60.028 60.028 58.502 1.526 RESID 64 (I): CB 37.499 37.499 37.326 0.173 RESID 64 (I): H 9.033 9.033 8.808 0.225 RESID 65 (V): N 127.998 127.998 128.062 -0.064 RESID 65 (V): HA 4.122 4.122 4.175 -0.053 RESID 65 (V): CA 61.697 61.697 61.844 -0.147 RESID 65 (V): CB 32.480 32.480 31.555 0.925 RESID 65 (V): H 8.800 8.800 8.909 -0.109 RESID 66 (F): N 126.431 126.431 128.384 -1.953 RESID 66 (F): HA 5.190 5.190 5.174 0.016 RESID 66 (F): CA 58.012 58.012 56.883 1.129 RESID 66 (F): CB 41.731 41.731 40.111 1.620 RESID 66 (F): H 9.536 9.536 9.465 0.071 RESID 67 (D): N 123.469 123.469 125.595 -2.126 RESID 67 (D): HA 4.986 4.986 4.989 -0.003 RESID 67 (D): CA 52.158 52.158 53.326 -1.168 RESID 67 (D): CB 42.083 42.083 42.527 -0.444 RESID 67 (D): H 8.806 8.806 8.874 -0.068 RESID 68 (R): N 124.864 124.864 128.506 -3.642 RESID 68 (R): HA 4.760 4.760 4.320 0.440 RESID 68 (R): CA 58.018 58.018 56.419 1.599 RESID 68 (R): CB 30.605 30.605 30.070 0.535 RESID 68 (R): H 8.598 8.598 8.062 0.536 RESID 69 (K): N 126.910 126.910 127.121 -0.211 RESID 69 (K): HA 4.662 4.662 4.426 0.236 RESID 69 (K): CA 55.222 55.222 56.464 -1.242 RESID 69 (K): CB 34.788 34.788 33.634 1.154 RESID 69 (K): H 8.348 8.348 8.916 -0.568 RESID 70 (D): N 119.420 119.420 119.668 -0.248 RESID 70 (D): HA 5.085 5.085 4.946 0.139 RESID 70 (D): CA 49.872 49.872 51.008 -1.136 RESID 70 (D): CB 45.194 45.194 42.521 2.673 RESID 70 (D): H 6.675 6.675 7.881 -1.206 RESID 71 (P): HA 4.589 4.589 4.528 0.061 RESID 71 (P): CA 63.781 63.781 62.551 1.230 RESID 72 (S): N 121.578 121.578 118.931 2.647 RESID 72 (S): HA 4.462 4.462 4.521 -0.059 RESID 72 (S): CA 57.029 57.029 56.539 0.490 RESID 72 (S): CB 63.781 63.781 63.528 0.253 RESID 72 (S): H 8.624 8.624 7.691 0.933 RESID 73 (P): HA 4.348 4.348 4.322 0.026 RESID 73 (P): CA 64.297 64.297 64.822 -0.525 RESID 74 (C): N 114.456 114.456 114.000 0.456 RESID 74 (C): HA 4.320 4.320 4.392 -0.072 RESID 74 (C): CA 60.192 60.192 59.614 0.578 RESID 74 (C): CB 27.035 27.035 26.244 0.791 RESID 74 (C): H 8.010 8.010 8.129 -0.119 RESID 75 (L): N 120.476 120.476 118.774 1.702 RESID 75 (L): HA 4.546 4.546 4.386 0.160 RESID 75 (L): CA 53.987 53.987 54.184 -0.197 RESID 75 (L): CB 41.083 41.083 41.884 -0.801 RESID 75 (L): H 7.629 7.629 7.491 0.138 RESID 76 (D): N 117.861 117.861 118.997 -1.136 RESID 76 (D): HA 4.466 4.466 4.385 0.081 RESID 76 (D): CB 41.608 41.608 42.070 -0.462 RESID 76 (D): H 7.465 7.465 7.405 0.060 RESID 77 (Q): HA 5.368 5.368 4.697 0.671 RESID 77 (Q): CA 53.830 53.830 54.586 -0.756 RESID 77 (Q): CB 33.290 33.290 33.564 -0.274 RESID 78 (I): N 123.134 123.134 120.100 3.034 RESID 78 (I): HA 4.893 4.893 4.429 0.464 RESID 78 (I): CA 56.862 56.862 60.118 -3.256 RESID 78 (I): CB 42.611 42.611 41.614 0.997 RESID 78 (I): H 9.043 9.043 8.983 0.060 RESID 79 (V): N 125.068 125.068 129.016 -3.948 RESID 79 (V): HA 4.911 4.911 5.375 -0.464 RESID 79 (V): CB 35.336 35.336 35.154 0.182 RESID 79 (V): H 8.911 8.911 8.257 0.654 RESID 80 (F): N 123.479 123.479 128.418 -4.939 RESID 80 (F): HA 5.574 5.574 5.231 0.343 RESID 80 (F): CA 53.684 53.684 55.659 -1.975 RESID 80 (F): CB 39.905 39.905 39.459 0.446 RESID 80 (F): H 8.628 8.628 9.535 -0.907 RESID 81 (P): HA 4.427 4.427 4.380 0.047 RESID 81 (P): CA 65.254 65.254 65.091 0.163 RESID 81 (P): CB 32.319 32.319 31.534 0.785 RESID 82 (D): N 114.119 114.119 118.202 -4.083 RESID 82 (D): HA 4.484 4.484 4.630 -0.146 RESID 82 (D): CA 55.569 55.569 55.116 0.453 RESID 82 (D): CB 41.625 41.625 41.705 -0.080 RESID 82 (D): H 8.692 8.692 8.602 0.090 RESID 83 (F): N 113.198 113.198 117.859 -4.661 RESID 83 (F): HA 4.618 4.618 4.542 0.076 RESID 83 (F): CA 57.454 57.454 57.994 -0.540 RESID 83 (F): CB 41.445 41.445 41.991 -0.546 RESID 83 (F): H 7.434 7.434 7.687 -0.253 RESID 84 (G): N 108.212 108.212 109.146 -0.934 RESID 84 (G): CA 46.552 46.552 45.492 1.060 RESID 84 (G): H 7.677 7.677 8.604 -0.927 RESID 85 (V): N 117.875 117.875 122.586 -4.711 RESID 85 (V): HA 4.270 4.270 4.117 0.153 RESID 85 (V): CA 61.664 61.664 61.773 -0.109 RESID 85 (V): CB 34.286 34.286 32.648 1.638 RESID 85 (V): H 7.075 7.075 7.434 -0.359 RESID 86 (H): N 129.355 129.355 124.411 4.944 RESID 86 (H): HA 5.204 5.204 5.534 -0.330 RESID 86 (H): CA 55.513 55.513 53.348 2.165 RESID 86 (H): CB 31.131 31.131 30.339 0.792 RESID 86 (H): H 8.921 8.921 8.341 0.580 RESID 87 (A): N 126.717 126.717 128.131 -1.414 RESID 87 (A): HA 4.749 4.749 4.802 -0.053 RESID 87 (A): CA 50.886 50.886 50.255 0.631 RESID 87 (A): CB 22.088 22.088 22.908 -0.820 RESID 87 (A): H 8.799 8.799 9.179 -0.380 RESID 88 (N): N 119.348 119.348 117.978 1.370 RESID 88 (N): HA 5.125 5.125 4.807 0.318 RESID 88 (N): CA 51.796 51.796 52.221 -0.425 RESID 88 (N): CB 39.015 39.015 40.536 -1.521 RESID 88 (N): H 8.230 8.230 8.296 -0.066 RESID 89 (L): N 122.766 122.766 122.685 0.081 RESID 89 (L): HA 4.440 4.440 4.725 -0.285 RESID 89 (L): CA 50.791 50.791 51.783 -0.992 RESID 89 (L): CB 42.662 42.662 42.588 0.074 RESID 89 (L): H 8.356 8.356 8.698 -0.342 RESID 90 (P): HA 4.434 4.434 4.565 -0.131 RESID 90 (P): CA 61.669 61.669 62.083 -0.414 RESID 91 (M): N 121.751 121.751 125.371 -3.620 RESID 91 (M): HA 4.144 4.144 4.169 -0.025 RESID 91 (M): CA 55.460 55.460 55.292 0.168 RESID 91 (M): CB 30.951 30.951 32.285 -1.335 RESID 91 (M): H 8.709 8.709 8.559 0.150 RESID 92 (G): N 112.856 112.856 114.042 -1.186 RESID 92 (G): CA 46.265 46.265 45.066 1.199 RESID 92 (G): H 8.325 8.325 8.632 -0.307 RESID 93 (E): N 116.930 116.930 119.041 -2.111 RESID 93 (E): HA 4.747 4.747 4.707 0.040 RESID 93 (E): CA 54.151 54.151 54.683 -0.532 RESID 93 (E): CB 33.784 33.784 33.116 0.668 RESID 93 (E): H 7.331 7.331 7.835 -0.504 RESID 94 (E): N 119.837 119.837 119.414 0.423 RESID 94 (E): HA 5.103 5.103 5.224 -0.121 RESID 94 (E): CA 55.340 55.340 55.413 -0.073 RESID 94 (E): CB 31.196 31.196 31.343 -0.147 RESID 94 (E): H 8.418 8.418 8.683 -0.265 RESID 95 (Y): N 124.949 124.949 125.746 -0.797 RESID 95 (Y): HA 4.637 4.637 4.810 -0.173 RESID 95 (Y): CA 58.125 58.125 57.346 0.779 RESID 95 (Y): CB 43.144 43.144 41.649 1.495 RESID 95 (Y): H 9.059 9.059 9.195 -0.136 RESID 96 (V): N 128.075 128.075 126.705 1.370 RESID 96 (V): HA 4.440 4.440 5.029 -0.589 RESID 96 (V): CA 61.772 61.772 59.952 1.820 RESID 96 (V): CB 32.805 32.805 34.158 -1.353 RESID 96 (V): H 7.795 7.795 8.280 -0.485 RESID 97 (V): N 129.541 129.541 128.929 0.612 RESID 97 (V): HA 3.917 3.917 4.279 -0.362 RESID 97 (V): CA 61.821 61.821 60.699 1.122 RESID 97 (V): CB 33.313 33.313 32.829 0.484 RESID 97 (V): H 9.110 9.110 8.872 0.238 RESID 98 (E): N 127.575 127.575 128.993 -1.418 RESID 98 (E): HA 5.237 5.237 4.758 0.479 RESID 98 (E): CA 54.576 54.576 56.245 -1.669 RESID 98 (E): CB 30.995 30.995 30.337 0.658 RESID 98 (E): H 8.166 8.166 8.706 -0.540 RESID 99 (I): N 118.374 118.374 121.963 -3.589 RESID 99 (I): HA 4.386 4.386 4.600 -0.214 RESID 99 (I): CA 59.143 59.143 58.903 0.240 RESID 99 (I): CB 43.580 43.580 41.902 1.678 RESID 99 (I): H 7.881 7.881 8.879 -0.998 RESID 100 (T): N 119.619 119.619 117.479 2.140 RESID 100 (T): HA 4.717 4.717 4.915 -0.198 RESID 100 (T): CA 58.983 58.983 59.228 -0.245 RESID 100 (T): CB 69.121 69.121 69.150 -0.029 RESID 100 (T): H 8.885 8.885 8.431 0.454 RESID 101 (P): HA 4.620 4.620 4.858 -0.238 RESID 101 (P): CA 62.096 62.096 63.059 -0.962 RESID 101 (P): CB 32.296 32.296 32.462 -0.166 RESID 102 (E): N 124.589 124.589 124.109 0.480 RESID 102 (E): HA 4.379 4.379 4.356 0.023 RESID 102 (E): CA 56.649 56.649 57.563 -0.914 RESID 102 (E): CB 30.740 30.740 30.439 0.301 RESID 102 (E): H 8.574 8.574 8.365 0.209 RESID 103 (Q): N 118.304 118.304 117.177 1.127 RESID 103 (Q): HA 4.662 4.662 4.579 0.083 RESID 103 (Q): CA 53.956 53.956 54.742 -0.786 RESID 103 (Q): CB 31.762 31.762 32.083 -0.321 RESID 103 (Q): H 8.518 8.518 7.777 0.741 RESID 104 (A): N 124.603 124.603 126.458 -1.855 RESID 104 (A): HA 4.195 4.195 4.420 -0.225 RESID 104 (A): CA 51.886 51.886 51.845 0.041 RESID 104 (A): CB 19.377 19.377 19.273 0.104 RESID 104 (A): H 8.575 8.575 8.456 0.119 RESID 105 (G): N 108.486 108.486 111.154 -2.668 RESID 105 (G): CA 44.726 44.726 45.132 -0.406 RESID 105 (G): H 8.710 8.710 7.619 1.091 RESID 106 (E): N 118.462 118.462 120.557 -2.095 RESID 106 (E): HA 5.098 5.098 4.837 0.261 RESID 106 (E): CA 54.382 54.382 55.880 -1.498 RESID 106 (E): CB 31.878 31.878 30.776 1.102 RESID 106 (E): H 7.620 7.620 8.286 -0.666 RESID 107 (F): N 123.388 123.388 125.291 -1.903 RESID 107 (F): HA 4.999 4.999 4.968 0.031 RESID 107 (F): CA 56.623 56.623 55.899 0.724 RESID 107 (F): CB 43.035 43.035 42.471 0.564 RESID 107 (F): H 9.381 9.381 9.279 0.102 RESID 108 (S): N 117.621 117.621 114.397 3.224 RESID 108 (S): HA 5.137 5.137 5.085 0.052 RESID 108 (S): CA 58.465 58.465 57.781 0.684 RESID 108 (S): CB 65.864 65.864 66.271 -0.407 RESID 108 (S): H 8.846 8.846 9.290 -0.444 RESID 109 (F): N 116.119 116.119 114.539 1.580 RESID 109 (F): HA 5.154 5.154 4.854 0.300 RESID 109 (F): CA 55.800 55.800 56.294 -0.494 RESID 109 (F): CB 39.858 39.858 41.186 -1.328 RESID 109 (F): H 7.646 7.646 8.413 -0.767 RESID 110 (A): N 121.615 121.615 123.341 -1.726 RESID 110 (A): HA 5.258 5.258 4.899 0.359 RESID 110 (A): CA 50.940 50.940 52.232 -1.292 RESID 110 (A): CB 24.724 24.724 22.563 2.161 RESID 110 (A): H 8.826 8.826 8.010 0.816 RESID 111 (C): N 114.162 114.162 119.992 -5.830 RESID 111 (C): HA 5.372 5.372 4.823 0.549 RESID 111 (C): CA 55.651 55.651 58.804 -3.153 RESID 111 (C): CB 33.551 33.551 30.366 3.185 RESID 111 (C): H 7.820 7.820 9.023 -1.203 RESID 112 (G): N 108.348 108.348 113.894 -5.546 RESID 112 (G): H 8.277 8.277 8.408 -0.131 RESID 117 (H): N 117.324 117.324 117.438 -0.114 RESID 117 (H): HA 4.540 4.540 4.990 -0.450 RESID 117 (H): CA 56.897 56.897 55.545 1.352 RESID 117 (H): CB 29.675 29.675 31.778 -2.103 RESID 117 (H): H 8.670 8.670 8.091 0.579 RESID 118 (G): N 109.716 109.716 106.749 2.967 RESID 118 (G): CA 43.143 43.143 43.428 -0.285 RESID 118 (G): H 8.350 8.350 8.579 -0.229 RESID 119 (K): N 120.631 120.631 121.944 -1.313 RESID 119 (K): HA 4.949 4.949 4.981 -0.032 RESID 119 (K): CA 55.192 55.192 54.497 0.695 RESID 119 (K): CB 36.931 36.931 37.016 -0.085 RESID 119 (K): H 8.561 8.561 8.956 -0.395 RESID 120 (M): N 123.525 123.525 123.416 0.109 RESID 120 (M): HA 5.565 5.565 5.378 0.187 RESID 120 (M): CA 53.142 53.142 54.594 -1.452 RESID 120 (M): CB 37.448 37.448 37.522 -0.073 RESID 120 (M): H 9.329 9.329 9.274 0.055 RESID 121 (I): N 127.707 127.707 126.572 1.135 RESID 121 (I): HA 4.890 4.890 4.760 0.130 RESID 121 (I): CA 60.048 60.048 60.168 -0.120 RESID 121 (I): CB 39.806 39.806 39.898 -0.092 RESID 121 (I): H 9.471 9.471 9.242 0.229 RESID 122 (V): N 127.738 127.738 128.144 -0.406 RESID 122 (V): HA 4.994 4.994 4.943 0.051 RESID 122 (V): CA 60.618 60.618 61.606 -0.988 RESID 122 (V): CB 33.297 33.297 32.623 0.674 RESID 122 (V): H 9.350 9.350 8.480 0.870 N HA C CA CB H RESID 29 (G): 2.746 ----- ----- 0.859 ----- 0.160 RESID 30 (Q): 1.771 -0.100 ----- 0.168 -1.119 -0.725 RESID 31 (K): -1.558 0.510 ----- -0.118 0.044 -0.063 RESID 32 (A): -5.653 -0.124 ----- 0.267 -1.071 0.065 RESID 33 (Q): 0.836 0.072 ----- -0.084 0.278 0.332 RESID 34 (Q): -0.034 -0.187 ----- -0.303 -1.502 0.537 RESID 35 (K): 3.396 0.196 ----- -0.043 -1.114 -0.051 RESID 36 (N): -1.378 0.045 ----- 0.114 0.346 -0.217 RESID 37 (G): 2.801 ----- ----- -0.257 ----- 0.170 RESID 38 (Y): -0.395 -0.189 ----- -0.050 -1.106 -0.069 RESID 39 (Q): 0.953 0.388 ----- -1.441 -1.909 0.406 RESID 40 (E): 2.341 0.204 ----- -0.313 1.512 0.143 RESID 41 (I): 2.399 0.160 ----- -1.171 0.507 0.227 RESID 42 (R): -1.623 0.538 ----- -1.419 1.442 -0.681 RESID 43 (V): -2.606 0.161 ----- 0.811 2.341 0.090 RESID 44 (E): -1.462 0.417 ----- -0.670 1.776 0.150 RESID 45 (V): -2.525 0.145 ----- -0.637 -0.877 -0.408 RESID 46 (M): 3.150 -0.087 ----- 1.633 -0.585 0.501 RESID 47 (G): 12.264 ----- ----- 1.575 ----- 1.452 RESID 48 (G): -3.482 ----- ----- -1.196 ----- -1.054 RESID 49 (Y): 1.344 0.171 ----- -0.385 1.550 0.092 RESID 50 (T): -1.514 0.420 ----- -5.997 3.781 0.177 RESID 51 (P): ----- 0.406 ----- 0.147 3.509 ----- RESID 52 (E): -7.377 0.498 ----- -3.054 0.393 -0.105 RESID 53 (L): 7.287 0.033 ----- 1.418 0.155 -0.029 RESID 54 (I): 1.289 -0.032 ----- -0.255 2.774 -0.508 RESID 55 (V): -2.943 0.281 ----- -0.805 1.051 -0.232 RESID 56 (L): 2.328 -0.479 ----- -0.267 -1.128 0.394 RESID 57 (K): 2.023 0.001 ----- 0.135 -0.928 0.638 RESID 58 (K): 3.669 -0.884 ----- 1.803 -0.685 0.875 RESID 59 (S): -4.358 -0.025 ----- 1.174 -1.698 -0.178 RESID 60 (V): 2.087 -0.158 ----- 0.581 -0.923 -0.543 RESID 61 (P): ----- -0.223 ----- 1.675 1.096 ----- RESID 62 (A): -1.747 0.103 ----- -0.572 -0.350 0.030 RESID 63 (R): 0.620 -0.981 ----- 1.477 -1.364 -0.278 RESID 64 (I): 1.008 -0.007 ----- 1.526 0.173 0.225 RESID 65 (V): -0.064 -0.053 ----- -0.147 0.925 -0.109 RESID 66 (F): -1.953 0.016 ----- 1.129 1.620 0.071 RESID 67 (D): -2.126 -0.003 ----- -1.168 -0.444 -0.068 RESID 68 (R): -3.642 0.440 ----- 1.599 0.535 0.536 RESID 69 (K): -0.211 0.236 ----- -1.242 1.154 -0.568 RESID 70 (D): -0.248 0.139 ----- -1.136 2.673 -1.206 RESID 71 (P): ----- 0.061 ----- 1.230 ----- ----- RESID 72 (S): 2.647 -0.059 ----- 0.490 0.253 0.933 RESID 73 (P): ----- 0.026 ----- -0.525 ----- ----- RESID 74 (C): 0.456 -0.072 ----- 0.578 0.791 -0.119 RESID 75 (L): 1.702 0.160 ----- -0.197 -0.801 0.138 RESID 76 (D): -1.136 0.081 ----- ----- -0.462 0.060 RESID 77 (Q): ----- 0.671 ----- -0.756 -0.274 ----- RESID 78 (I): 3.034 0.464 ----- -3.256 0.997 0.060 RESID 79 (V): -3.948 -0.464 ----- ----- 0.182 0.654 RESID 80 (F): -4.939 0.343 ----- -1.975 0.446 -0.907 RESID 81 (P): ----- 0.047 ----- 0.163 0.785 ----- RESID 82 (D): -4.083 -0.146 ----- 0.453 -0.080 0.090 RESID 83 (F): -4.661 0.076 ----- -0.540 -0.546 -0.253 RESID 84 (G): -0.934 ----- ----- 1.060 ----- -0.927 RESID 85 (V): -4.711 0.153 ----- -0.109 1.638 -0.359 RESID 86 (H): 4.944 -0.330 ----- 2.165 0.792 0.580 RESID 87 (A): -1.414 -0.053 ----- 0.631 -0.820 -0.380 RESID 88 (N): 1.370 0.318 ----- -0.425 -1.521 -0.066 RESID 89 (L): 0.081 -0.285 ----- -0.992 0.074 -0.342 RESID 90 (P): ----- -0.131 ----- -0.414 ----- ----- RESID 91 (M): -3.620 -0.025 ----- 0.168 -1.335 0.150 RESID 92 (G): -1.186 ----- ----- 1.199 ----- -0.307 RESID 93 (E): -2.111 0.040 ----- -0.532 0.668 -0.504 RESID 94 (E): 0.423 -0.121 ----- -0.073 -0.147 -0.265 RESID 95 (Y): -0.797 -0.173 ----- 0.779 1.495 -0.136 RESID 96 (V): 1.370 -0.589 ----- 1.820 -1.353 -0.485 RESID 97 (V): 0.612 -0.362 ----- 1.122 0.484 0.238 RESID 98 (E): -1.418 0.479 ----- -1.669 0.658 -0.540 RESID 99 (I): -3.589 -0.214 ----- 0.240 1.678 -0.998 RESID 100 (T): 2.140 -0.198 ----- -0.245 -0.029 0.454 RESID 101 (P): ----- -0.238 ----- -0.962 -0.166 ----- RESID 102 (E): 0.480 0.023 ----- -0.914 0.301 0.209 RESID 103 (Q): 1.127 0.083 ----- -0.786 -0.321 0.741 RESID 104 (A): -1.855 -0.225 ----- 0.041 0.104 0.119 RESID 105 (G): -2.668 ----- ----- -0.406 ----- 1.091 RESID 106 (E): -2.095 0.261 ----- -1.498 1.102 -0.666 RESID 107 (F): -1.903 0.031 ----- 0.724 0.564 0.102 RESID 108 (S): 3.224 0.052 ----- 0.684 -0.407 -0.444 RESID 109 (F): 1.580 0.300 ----- -0.494 -1.328 -0.767 RESID 110 (A): -1.726 0.359 ----- -1.292 2.161 0.816 RESID 111 (C): -5.830 0.549 ----- -3.153 3.185 -1.203 RESID 112 (G): -5.546 ----- ----- ----- ----- -0.131 RESID 117 (H): -0.114 -0.450 ----- 1.352 -2.103 0.579 RESID 118 (G): 2.967 ----- ----- -0.285 ----- -0.229 RESID 119 (K): -1.313 -0.032 ----- 0.695 -0.085 -0.395 RESID 120 (M): 0.109 0.187 ----- -1.452 -0.073 0.055 RESID 121 (I): 1.135 0.130 ----- -0.120 -0.092 0.229 RESID 122 (V): -0.406 0.051 ----- -0.988 0.674 0.870 DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 83 Average Difference: 0.302 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 97 Average Difference: -0.042 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 87 Average Difference: 0.151 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 78 Average Difference: -0.255 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 83 Average Difference: 0.015 +/- 0.528 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 122.439 -2.473 RESID 28 (M): H 8.438 8.438 8.310 0.128 RESID 29 (G): N 109.326 109.326 109.213 0.113 RESID 29 (G): CA 44.803 44.803 44.399 0.404 RESID 29 (G): H 8.343 8.343 7.939 0.404 RESID 30 (Q): N 121.171 121.171 120.509 0.662 RESID 30 (Q): HA 4.548 4.548 4.686 -0.138 RESID 30 (Q): CA 54.981 54.981 54.675 0.306 RESID 30 (Q): CB 30.824 30.824 32.267 -1.443 RESID 30 (Q): H 8.174 8.174 8.780 -0.606 RESID 31 (K): N 125.160 125.160 126.702 -1.542 RESID 31 (K): HA 4.829 4.829 4.353 0.476 RESID 31 (K): CA 55.952 55.952 55.930 0.022 RESID 31 (K): CB 33.322 33.322 33.370 -0.048 RESID 31 (K): H 8.713 8.713 8.803 -0.090 RESID 32 (A): N 123.842 123.842 130.155 -6.313 RESID 32 (A): HA 4.125 4.125 4.223 -0.098 RESID 32 (A): CA 52.301 52.301 52.171 0.130 RESID 32 (A): CB 18.956 18.956 19.943 -0.987 RESID 32 (A): H 8.152 8.152 8.294 -0.142 RESID 33 (Q): N 121.807 121.807 121.459 0.348 RESID 33 (Q): HA 4.380 4.380 4.362 0.018 RESID 33 (Q): CA 55.299 55.299 55.435 -0.136 RESID 33 (Q): CB 29.835 29.835 29.806 0.029 RESID 33 (Q): H 8.808 8.808 8.436 0.372 RESID 34 (Q): N 124.320 124.320 123.402 0.918 RESID 34 (Q): HA 4.212 4.212 4.352 -0.140 RESID 34 (Q): CA 55.368 55.368 55.285 0.083 RESID 34 (Q): CB 27.615 27.615 29.425 -1.810 RESID 34 (Q): H 9.025 9.025 8.480 0.545 RESID 35 (K): N 126.662 126.662 123.629 3.033 RESID 35 (K): HA 4.441 4.441 4.285 0.156 RESID 35 (K): CA 54.126 54.126 54.159 -0.033 RESID 35 (K): CB 31.475 31.475 32.791 -1.316 RESID 35 (K): H 8.479 8.479 8.561 -0.082 RESID 36 (N): N 118.026 118.026 118.801 -0.775 RESID 36 (N): HA 4.611 4.611 4.562 0.049 RESID 36 (N): CA 53.478 53.478 53.801 -0.323 RESID 36 (N): CB 36.839 36.839 37.086 -0.247 RESID 36 (N): H 8.062 8.062 8.251 -0.189 RESID 37 (G): N 111.719 111.719 108.029 3.690 RESID 37 (G): CA 45.230 45.230 45.583 -0.353 RESID 37 (G): H 8.285 8.285 8.156 0.129 RESID 38 (Y): N 114.733 114.733 114.423 0.310 RESID 38 (Y): HA 5.107 5.107 5.257 -0.150 RESID 38 (Y): CA 55.398 55.398 55.241 0.157 RESID 38 (Y): CB 39.246 39.246 40.283 -1.037 RESID 38 (Y): H 7.158 7.158 7.189 -0.031 RESID 39 (Q): N 117.964 117.964 117.605 0.359 RESID 39 (Q): HA 5.472 5.472 5.070 0.402 RESID 39 (Q): CA 52.396 52.396 53.880 -1.484 RESID 39 (Q): CB 30.812 30.812 32.444 -1.631 RESID 39 (Q): H 9.401 9.401 8.900 0.501 RESID 40 (E): N 123.527 123.527 121.185 2.342 RESID 40 (E): HA 5.809 5.809 5.583 0.226 RESID 40 (E): CA 54.574 54.574 54.762 -0.188 RESID 40 (E): CB 35.999 35.999 34.432 1.567 RESID 40 (E): H 9.027 9.027 8.903 0.124 RESID 41 (I): N 124.884 124.884 122.427 2.457 RESID 41 (I): HA 4.686 4.686 4.509 0.177 RESID 41 (I): CA 59.126 59.126 60.296 -1.170 RESID 41 (I): CB 42.658 42.658 42.045 0.613 RESID 41 (I): H 8.503 8.503 8.271 0.232 RESID 42 (R): N 127.316 127.316 129.023 -1.707 RESID 42 (R): HA 5.136 5.136 4.604 0.532 RESID 42 (R): CA 54.461 54.461 55.879 -1.418 RESID 42 (R): CB 32.141 32.141 30.627 1.514 RESID 42 (R): H 7.942 7.942 8.612 -0.670 RESID 43 (V): N 126.060 126.060 128.677 -2.617 RESID 43 (V): HA 4.357 4.357 4.180 0.177 RESID 43 (V): CA 61.020 61.020 60.206 0.814 RESID 43 (V): CB 34.375 34.375 31.978 2.397 RESID 43 (V): H 9.158 9.158 9.046 0.112 RESID 44 (E): N 127.592 127.592 129.066 -1.474 RESID 44 (E): HA 4.782 4.782 4.359 0.423 RESID 44 (E): CA 55.944 55.944 56.615 -0.671 RESID 44 (E): CB 31.779 31.779 30.069 1.710 RESID 44 (E): H 9.086 9.086 8.914 0.172 RESID 45 (V): N 126.323 126.323 128.567 -2.244 RESID 45 (V): HA 4.910 4.910 4.759 0.151 RESID 45 (V): CA 61.122 61.122 62.094 -0.973 RESID 45 (V): CB 31.501 31.501 31.629 -0.128 RESID 45 (V): H 8.617 8.617 9.035 -0.418 RESID 46 (M): N 127.658 127.658 124.228 3.430 RESID 46 (M): HA 4.755 4.755 4.825 -0.070 RESID 46 (M): CA 55.999 55.999 54.288 1.711 RESID 46 (M): CB 32.530 32.530 33.029 -0.499 RESID 46 (M): H 8.319 8.319 8.184 0.136 RESID 47 (G): N 119.231 119.231 108.321 10.910 RESID 47 (G): CA 46.863 46.863 45.477 1.387 RESID 47 (G): H 10.065 10.065 8.458 1.607 RESID 48 (G): N 102.924 102.924 105.311 -2.387 RESID 48 (G): CA 43.176 43.176 44.055 -0.879 RESID 48 (G): H 6.639 6.639 7.486 -0.847 RESID 49 (Y): N 120.115 120.115 119.170 0.945 RESID 49 (Y): HA 5.267 5.267 4.989 0.278 RESID 49 (Y): CA 56.991 56.991 57.302 -0.311 RESID 49 (Y): CB 40.490 40.490 38.211 2.279 RESID 49 (Y): H 8.364 8.364 8.493 -0.129 RESID 50 (T): N 117.545 117.545 119.278 -1.733 RESID 50 (T): HA 4.742 4.742 4.373 0.369 RESID 50 (T): CA 59.224 59.224 64.892 -5.668 RESID 50 (T): CB 71.576 71.576 67.555 4.021 RESID 50 (T): H 8.574 8.574 8.371 0.203 RESID 51 (P): HA 4.928 4.928 4.533 0.395 RESID 51 (P): CA 63.206 63.206 62.985 0.221 RESID 51 (P): CB 34.946 34.946 31.015 3.931 RESID 52 (E): N 114.661 114.661 121.369 -6.708 RESID 52 (E): HA 4.468 4.468 4.047 0.421 RESID 52 (E): CA 55.828 55.828 59.031 -3.203 RESID 52 (E): CB 30.239 30.239 29.878 0.361 RESID 52 (E): H 8.351 8.351 8.456 -0.105 RESID 53 (L): N 123.273 123.273 116.477 6.796 RESID 53 (L): HA 5.504 5.504 5.507 -0.003 RESID 53 (L): CA 54.005 54.005 52.247 1.758 RESID 53 (L): CB 44.276 44.276 44.056 0.220 RESID 53 (L): H 7.476 7.476 7.349 0.127 RESID 54 (I): N 121.159 121.159 120.258 0.901 RESID 54 (I): HA 5.238 5.238 5.314 -0.076 RESID 54 (I): CA 59.006 59.006 59.215 -0.209 RESID 54 (I): CB 41.979 41.979 39.011 2.968 RESID 54 (I): H 8.732 8.732 9.196 -0.464 RESID 55 (V): N 123.295 123.295 126.889 -3.594 RESID 55 (V): HA 5.138 5.138 5.024 0.114 RESID 55 (V): CA 61.216 61.216 61.775 -0.559 RESID 55 (V): CB 33.376 33.376 32.582 0.794 RESID 55 (V): H 8.456 8.456 8.792 -0.336 RESID 56 (L): N 129.681 129.681 127.499 2.182 RESID 56 (L): HA 4.637 4.637 4.777 -0.140 RESID 56 (L): CA 53.044 53.044 53.406 -0.362 RESID 56 (L): CB 45.712 45.712 45.897 -0.185 RESID 56 (L): H 9.646 9.646 9.234 0.412 RESID 57 (K): N 121.874 121.874 118.987 2.887 RESID 57 (K): HA 4.815 4.815 4.504 0.311 RESID 57 (K): CA 55.095 55.095 55.627 -0.532 RESID 57 (K): CB 33.701 33.701 34.257 -0.556 RESID 57 (K): H 9.619 9.619 8.350 1.269 RESID 58 (K): N 124.865 124.865 121.619 3.246 RESID 58 (K): HA 3.714 3.714 4.591 -0.877 RESID 58 (K): CA 57.532 57.532 55.529 2.003 RESID 58 (K): CB 33.246 33.246 33.812 -0.566 RESID 58 (K): H 8.793 8.793 8.043 0.750 RESID 59 (S): N 113.482 113.482 117.987 -4.505 RESID 59 (S): HA 4.084 4.084 4.080 0.004 RESID 59 (S): CA 61.005 61.005 59.815 1.190 RESID 59 (S): CB 60.917 60.917 62.603 -1.686 RESID 59 (S): H 8.946 8.946 9.095 -0.149 RESID 60 (V): N 123.081 123.081 120.969 2.112 RESID 60 (V): HA 4.448 4.448 4.583 -0.135 RESID 60 (V): CA 59.101 59.101 58.488 0.613 RESID 60 (V): CB 33.818 33.818 34.748 -0.930 RESID 60 (V): H 6.974 6.974 7.466 -0.492 RESID 61 (P): HA 4.405 4.405 4.584 -0.179 RESID 61 (P): CA 64.752 64.752 63.050 1.702 RESID 61 (P): CB 32.273 32.273 31.154 1.119 RESID 62 (A): N 124.881 124.881 126.524 -1.643 RESID 62 (A): HA 5.452 5.452 5.337 0.115 RESID 62 (A): CA 49.746 49.746 50.251 -0.505 RESID 62 (A): CB 22.483 22.483 22.777 -0.294 RESID 62 (A): H 9.244 9.244 9.146 0.098 RESID 63 (R): N 122.869 122.869 122.320 0.549 RESID 63 (R): HA 4.498 4.498 5.440 -0.942 RESID 63 (R): CA 55.022 55.022 53.553 1.468 RESID 63 (R): CB 31.637 31.637 32.914 -1.277 RESID 63 (R): H 8.858 8.858 9.132 -0.274 RESID 64 (I): N 125.797 125.797 124.950 0.847 RESID 64 (I): HA 4.367 4.367 4.326 0.041 RESID 64 (I): CA 60.028 60.028 58.488 1.540 RESID 64 (I): CB 37.499 37.499 37.106 0.393 RESID 64 (I): H 9.033 9.033 8.830 0.203 RESID 65 (V): N 127.998 127.998 128.666 -0.668 RESID 65 (V): HA 4.122 4.122 4.171 -0.049 RESID 65 (V): CA 61.697 61.697 62.365 -0.668 RESID 65 (V): CB 32.480 32.480 31.482 0.998 RESID 65 (V): H 8.800 8.800 8.863 -0.063 RESID 66 (F): N 126.431 126.431 128.589 -2.158 RESID 66 (F): HA 5.190 5.190 5.227 -0.037 RESID 66 (F): CA 58.012 58.012 57.087 0.925 RESID 66 (F): CB 41.731 41.731 40.596 1.135 RESID 66 (F): H 9.536 9.536 9.443 0.093 RESID 67 (D): N 123.469 123.469 125.153 -1.684 RESID 67 (D): HA 4.986 4.986 5.037 -0.051 RESID 67 (D): CA 52.158 52.158 53.209 -1.051 RESID 67 (D): CB 42.083 42.083 42.744 -0.661 RESID 67 (D): H 8.806 8.806 8.973 -0.167 RESID 68 (R): N 124.864 124.864 128.496 -3.632 RESID 68 (R): HA 4.760 4.760 4.324 0.436 RESID 68 (R): CA 58.018 58.018 56.303 1.715 RESID 68 (R): CB 30.605 30.605 29.794 0.811 RESID 68 (R): H 8.598 8.598 8.067 0.531 RESID 69 (K): N 126.910 126.910 126.882 0.028 RESID 69 (K): HA 4.662 4.662 4.398 0.264 RESID 69 (K): CA 55.222 55.222 56.693 -1.471 RESID 69 (K): CB 34.788 34.788 33.388 1.400 RESID 69 (K): H 8.348 8.348 8.913 -0.565 RESID 70 (D): N 119.420 119.420 119.247 0.173 RESID 70 (D): HA 5.085 5.085 4.975 0.110 RESID 70 (D): CA 49.872 49.872 50.942 -1.070 RESID 70 (D): CB 45.194 45.194 42.843 2.351 RESID 70 (D): H 6.675 6.675 7.850 -1.175 RESID 71 (P): HA 4.589 4.589 4.567 0.022 RESID 71 (P): CA 63.781 63.781 62.328 1.453 RESID 72 (S): N 121.578 121.578 117.644 3.934 RESID 72 (S): HA 4.462 4.462 4.529 -0.067 RESID 72 (S): CA 57.029 57.029 56.803 0.226 RESID 72 (S): CB 63.781 63.781 63.185 0.596 RESID 72 (S): H 8.624 8.624 7.691 0.933 RESID 73 (P): HA 4.348 4.348 4.338 0.010 RESID 73 (P): CA 64.297 64.297 65.123 -0.826 RESID 74 (C): N 114.456 114.456 114.521 -0.065 RESID 74 (C): HA 4.320 4.320 4.461 -0.141 RESID 74 (C): CA 60.192 60.192 57.665 2.527 RESID 74 (C): CB 27.035 27.035 25.882 1.153 RESID 74 (C): H 8.010 8.010 8.212 -0.202 RESID 75 (L): N 120.476 120.476 118.925 1.551 RESID 75 (L): HA 4.546 4.546 4.459 0.087 RESID 75 (L): CA 53.987 53.987 54.055 -0.068 RESID 75 (L): CB 41.083 41.083 42.194 -1.111 RESID 75 (L): H 7.629 7.629 7.436 0.193 RESID 76 (D): N 117.861 117.861 119.108 -1.247 RESID 76 (D): HA 4.466 4.466 4.394 0.072 RESID 76 (D): CB 41.608 41.608 42.184 -0.576 RESID 76 (D): H 7.465 7.465 7.444 0.021 RESID 77 (Q): HA 5.368 5.368 4.846 0.522 RESID 77 (Q): CA 53.830 53.830 54.643 -0.813 RESID 77 (Q): CB 33.290 33.290 32.739 0.551 RESID 78 (I): N 123.134 123.134 121.889 1.245 RESID 78 (I): HA 4.893 4.893 4.449 0.444 RESID 78 (I): CA 56.862 56.862 60.123 -3.261 RESID 78 (I): CB 42.611 42.611 41.823 0.788 RESID 78 (I): H 9.043 9.043 8.916 0.127 RESID 79 (V): N 125.068 125.068 128.176 -3.108 RESID 79 (V): HA 4.911 4.911 5.400 -0.489 RESID 79 (V): CB 35.336 35.336 35.342 -0.006 RESID 79 (V): H 8.911 8.911 8.155 0.756 RESID 80 (F): N 123.479 123.479 128.129 -4.650 RESID 80 (F): HA 5.574 5.574 5.281 0.293 RESID 80 (F): CA 53.684 53.684 55.826 -2.142 RESID 80 (F): CB 39.905 39.905 39.200 0.705 RESID 80 (F): H 8.628 8.628 9.612 -0.984 RESID 81 (P): HA 4.427 4.427 4.449 -0.022 RESID 81 (P): CA 65.254 65.254 64.565 0.689 RESID 81 (P): CB 32.319 32.319 31.685 0.634 RESID 82 (D): N 114.119 114.119 116.893 -2.774 RESID 82 (D): HA 4.484 4.484 4.781 -0.297 RESID 82 (D): CA 55.569 55.569 55.440 0.129 RESID 82 (D): CB 41.625 41.625 41.683 -0.058 RESID 82 (D): H 8.692 8.692 8.632 0.060 RESID 83 (F): N 113.198 113.198 118.539 -5.341 RESID 83 (F): HA 4.618 4.618 4.722 -0.104 RESID 83 (F): CA 57.454 57.454 58.601 -1.147 RESID 83 (F): CB 41.445 41.445 40.800 0.645 RESID 83 (F): H 7.434 7.434 7.779 -0.345 RESID 84 (G): N 108.212 108.212 109.096 -0.884 RESID 84 (G): CA 46.552 46.552 45.580 0.972 RESID 84 (G): H 7.677 7.677 8.619 -0.942 RESID 85 (V): N 117.875 117.875 122.792 -4.917 RESID 85 (V): HA 4.270 4.270 4.182 0.088 RESID 85 (V): CA 61.664 61.664 60.679 0.985 RESID 85 (V): CB 34.286 34.286 32.682 1.604 RESID 85 (V): H 7.075 7.075 7.491 -0.416 RESID 86 (H): N 129.355 129.355 124.797 4.558 RESID 86 (H): HA 5.204 5.204 5.545 -0.341 RESID 86 (H): CA 55.513 55.513 53.208 2.305 RESID 86 (H): CB 31.131 31.131 30.372 0.760 RESID 86 (H): H 8.921 8.921 8.328 0.593 RESID 87 (A): N 126.717 126.717 128.081 -1.364 RESID 87 (A): HA 4.749 4.749 4.795 -0.046 RESID 87 (A): CA 50.886 50.886 50.365 0.521 RESID 87 (A): CB 22.088 22.088 22.830 -0.742 RESID 87 (A): H 8.799 8.799 9.231 -0.432 RESID 88 (N): N 119.348 119.348 118.051 1.297 RESID 88 (N): HA 5.125 5.125 5.106 0.019 RESID 88 (N): CA 51.796 51.796 52.102 -0.306 RESID 88 (N): CB 39.015 39.015 40.824 -1.809 RESID 88 (N): H 8.230 8.230 8.246 -0.016 RESID 89 (L): N 122.766 122.766 122.363 0.403 RESID 89 (L): HA 4.440 4.440 4.739 -0.299 RESID 89 (L): CA 50.791 50.791 51.814 -1.023 RESID 89 (L): CB 42.662 42.662 42.380 0.282 RESID 89 (L): H 8.356 8.356 8.725 -0.369 RESID 90 (P): HA 4.434 4.434 4.495 -0.061 RESID 90 (P): CA 61.669 61.669 62.218 -0.549 RESID 91 (M): N 121.751 121.751 125.025 -3.274 RESID 91 (M): HA 4.144 4.144 4.126 0.018 RESID 91 (M): CA 55.460 55.460 55.173 0.287 RESID 91 (M): CB 30.951 30.951 32.357 -1.406 RESID 91 (M): H 8.709 8.709 8.475 0.234 RESID 92 (G): N 112.856 112.856 114.241 -1.385 RESID 92 (G): CA 46.265 46.265 45.059 1.206 RESID 92 (G): H 8.325 8.325 8.706 -0.381 RESID 93 (E): N 116.930 116.930 119.130 -2.200 RESID 93 (E): HA 4.747 4.747 4.712 0.035 RESID 93 (E): CA 54.151 54.151 54.676 -0.525 RESID 93 (E): CB 33.784 33.784 33.104 0.680 RESID 93 (E): H 7.331 7.331 7.851 -0.520 RESID 94 (E): N 119.837 119.837 119.304 0.533 RESID 94 (E): HA 5.103 5.103 5.245 -0.142 RESID 94 (E): CA 55.340 55.340 55.379 -0.039 RESID 94 (E): CB 31.196 31.196 31.541 -0.345 RESID 94 (E): H 8.418 8.418 8.664 -0.246 RESID 95 (Y): N 124.949 124.949 126.177 -1.228 RESID 95 (Y): HA 4.637 4.637 4.817 -0.180 RESID 95 (Y): CA 58.125 58.125 57.389 0.736 RESID 95 (Y): CB 43.144 43.144 41.802 1.342 RESID 95 (Y): H 9.059 9.059 9.325 -0.266 RESID 96 (V): N 128.075 128.075 126.856 1.219 RESID 96 (V): HA 4.440 4.440 4.956 -0.516 RESID 96 (V): CA 61.772 61.772 60.141 1.631 RESID 96 (V): CB 32.805 32.805 34.234 -1.429 RESID 96 (V): H 7.795 7.795 8.278 -0.483 RESID 97 (V): N 129.541 129.541 129.672 -0.131 RESID 97 (V): HA 3.917 3.917 4.268 -0.351 RESID 97 (V): CA 61.821 61.821 61.263 0.558 RESID 97 (V): CB 33.313 33.313 33.329 -0.016 RESID 97 (V): H 9.110 9.110 8.944 0.166 RESID 98 (E): N 127.575 127.575 129.165 -1.590 RESID 98 (E): HA 5.237 5.237 4.758 0.479 RESID 98 (E): CA 54.576 54.576 56.208 -1.632 RESID 98 (E): CB 30.995 30.995 30.338 0.657 RESID 98 (E): H 8.166 8.166 8.707 -0.541 RESID 99 (I): N 118.374 118.374 121.997 -3.623 RESID 99 (I): HA 4.386 4.386 4.576 -0.190 RESID 99 (I): CA 59.143 59.143 58.871 0.272 RESID 99 (I): CB 43.580 43.580 41.880 1.700 RESID 99 (I): H 7.881 7.881 8.865 -0.984 RESID 100 (T): N 119.619 119.619 117.455 2.164 RESID 100 (T): HA 4.717 4.717 4.857 -0.140 RESID 100 (T): CA 58.983 58.983 59.181 -0.198 RESID 100 (T): CB 69.121 69.121 69.121 0.000 RESID 100 (T): H 8.885 8.885 8.383 0.502 RESID 101 (P): HA 4.620 4.620 4.643 -0.023 RESID 101 (P): CA 62.096 62.096 62.863 -0.767 RESID 101 (P): CB 32.296 32.296 31.941 0.355 RESID 102 (E): N 124.589 124.589 124.195 0.394 RESID 102 (E): HA 4.379 4.379 4.353 0.026 RESID 102 (E): CA 56.649 56.649 57.380 -0.731 RESID 102 (E): CB 30.740 30.740 30.460 0.279 RESID 102 (E): H 8.574 8.574 8.374 0.200 RESID 103 (Q): N 118.304 118.304 117.432 0.872 RESID 103 (Q): HA 4.662 4.662 4.610 0.052 RESID 103 (Q): CA 53.956 53.956 54.518 -0.562 RESID 103 (Q): CB 31.762 31.762 32.215 -0.453 RESID 103 (Q): H 8.518 8.518 7.700 0.818 RESID 104 (A): N 124.603 124.603 126.081 -1.478 RESID 104 (A): HA 4.195 4.195 4.600 -0.405 RESID 104 (A): CA 51.886 51.886 52.010 -0.124 RESID 104 (A): CB 19.377 19.377 19.385 -0.008 RESID 104 (A): H 8.575 8.575 8.498 0.077 RESID 105 (G): N 108.486 108.486 111.889 -3.403 RESID 105 (G): CA 44.726 44.726 45.328 -0.602 RESID 105 (G): H 8.710 8.710 8.123 0.587 RESID 106 (E): N 118.462 118.462 120.571 -2.109 RESID 106 (E): HA 5.098 5.098 5.243 -0.145 RESID 106 (E): CA 54.382 54.382 55.786 -1.404 RESID 106 (E): CB 31.878 31.878 31.276 0.602 RESID 106 (E): H 7.620 7.620 8.192 -0.572 RESID 107 (F): N 123.388 123.388 124.821 -1.433 RESID 107 (F): HA 4.999 4.999 4.966 0.033 RESID 107 (F): CA 56.623 56.623 57.065 -0.442 RESID 107 (F): CB 43.035 43.035 43.785 -0.750 RESID 107 (F): H 9.381 9.381 9.559 -0.178 RESID 108 (S): N 117.621 117.621 113.633 3.988 RESID 108 (S): HA 5.137 5.137 5.195 -0.058 RESID 108 (S): CA 58.465 58.465 57.870 0.595 RESID 108 (S): CB 65.864 65.864 66.592 -0.728 RESID 108 (S): H 8.846 8.846 8.921 -0.075 RESID 109 (F): N 116.119 116.119 117.172 -1.053 RESID 109 (F): HA 5.154 5.154 4.791 0.363 RESID 109 (F): CA 55.800 55.800 55.853 -0.053 RESID 109 (F): CB 39.858 39.858 41.426 -1.568 RESID 109 (F): H 7.646 7.646 8.385 -0.739 RESID 110 (A): N 121.615 121.615 121.338 0.277 RESID 110 (A): HA 5.258 5.258 4.917 0.341 RESID 110 (A): CA 50.940 50.940 51.396 -0.456 RESID 110 (A): CB 24.724 24.724 22.364 2.360 RESID 110 (A): H 8.826 8.826 8.150 0.676 RESID 111 (C): N 114.162 114.162 119.506 -5.344 RESID 111 (C): HA 5.372 5.372 4.851 0.521 RESID 111 (C): CA 55.651 55.651 57.670 -2.019 RESID 111 (C): CB 33.551 33.551 29.485 4.066 RESID 111 (C): H 7.820 7.820 8.912 -1.092 RESID 112 (G): N 108.348 108.348 116.208 -7.860 RESID 112 (G): H 8.277 8.277 8.988 -0.711 RESID 117 (H): N 117.324 117.324 118.537 -1.213 RESID 117 (H): HA 4.540 4.540 4.710 -0.170 RESID 117 (H): CA 56.897 56.897 56.199 0.698 RESID 117 (H): CB 29.675 29.675 31.716 -2.041 RESID 117 (H): H 8.670 8.670 8.631 0.039 RESID 118 (G): N 109.716 109.716 110.501 -0.785 RESID 118 (G): CA 43.143 43.143 44.389 -1.246 RESID 118 (G): H 8.350 8.350 7.778 0.572 RESID 119 (K): N 120.631 120.631 125.398 -4.767 RESID 119 (K): HA 4.949 4.949 5.040 -0.091 RESID 119 (K): CA 55.192 55.192 54.307 0.885 RESID 119 (K): CB 36.931 36.931 37.091 -0.160 RESID 119 (K): H 8.561 8.561 8.978 -0.417 RESID 120 (M): N 123.525 123.525 123.091 0.434 RESID 120 (M): HA 5.565 5.565 5.367 0.198 RESID 120 (M): CA 53.142 53.142 54.642 -1.500 RESID 120 (M): CB 37.448 37.448 37.693 -0.245 RESID 120 (M): H 9.329 9.329 9.125 0.204 RESID 121 (I): N 127.707 127.707 125.961 1.746 RESID 121 (I): HA 4.890 4.890 5.069 -0.179 RESID 121 (I): CA 60.048 60.048 60.325 -0.277 RESID 121 (I): CB 39.806 39.806 40.651 -0.845 RESID 121 (I): H 9.471 9.471 9.333 0.138 RESID 122 (V): N 127.738 127.738 127.973 -0.235 RESID 122 (V): HA 4.994 4.994 4.762 0.232 RESID 122 (V): CA 60.618 60.618 61.401 -0.783 RESID 122 (V): CB 33.297 33.297 32.607 0.690 RESID 122 (V): H 9.350 9.350 9.047 0.303 N HA C CA CB H RESID 29 (G): 0.113 ----- ----- 0.404 ----- 0.404 RESID 30 (Q): 0.662 -0.138 ----- 0.306 -1.443 -0.606 RESID 31 (K): -1.542 0.476 ----- 0.022 -0.048 -0.090 RESID 32 (A): -6.313 -0.098 ----- 0.130 -0.987 -0.142 RESID 33 (Q): 0.348 0.018 ----- -0.136 0.029 0.372 RESID 34 (Q): 0.918 -0.140 ----- 0.083 -1.810 0.545 RESID 35 (K): 3.033 0.156 ----- -0.033 -1.316 -0.082 RESID 36 (N): -0.775 0.049 ----- -0.323 -0.247 -0.189 RESID 37 (G): 3.690 ----- ----- -0.353 ----- 0.129 RESID 38 (Y): 0.310 -0.150 ----- 0.157 -1.037 -0.031 RESID 39 (Q): 0.359 0.402 ----- -1.484 -1.631 0.501 RESID 40 (E): 2.342 0.226 ----- -0.188 1.567 0.124 RESID 41 (I): 2.457 0.177 ----- -1.170 0.613 0.232 RESID 42 (R): -1.707 0.532 ----- -1.418 1.514 -0.670 RESID 43 (V): -2.617 0.177 ----- 0.814 2.397 0.112 RESID 44 (E): -1.474 0.423 ----- -0.671 1.710 0.172 RESID 45 (V): -2.244 0.151 ----- -0.973 -0.128 -0.418 RESID 46 (M): 3.430 -0.070 ----- 1.711 -0.499 0.136 RESID 47 (G): 10.910 ----- ----- 1.387 ----- 1.607 RESID 48 (G): -2.387 ----- ----- -0.879 ----- -0.847 RESID 49 (Y): 0.945 0.278 ----- -0.311 2.279 -0.129 RESID 50 (T): -1.733 0.369 ----- -5.668 4.021 0.203 RESID 51 (P): ----- 0.395 ----- 0.221 3.931 ----- RESID 52 (E): -6.708 0.421 ----- -3.203 0.361 -0.105 RESID 53 (L): 6.796 -0.003 ----- 1.758 0.220 0.127 RESID 54 (I): 0.901 -0.076 ----- -0.209 2.968 -0.464 RESID 55 (V): -3.594 0.114 ----- -0.559 0.794 -0.336 RESID 56 (L): 2.182 -0.140 ----- -0.362 -0.185 0.412 RESID 57 (K): 2.887 0.311 ----- -0.532 -0.556 1.269 RESID 58 (K): 3.246 -0.877 ----- 2.003 -0.566 0.750 RESID 59 (S): -4.505 0.004 ----- 1.190 -1.686 -0.149 RESID 60 (V): 2.112 -0.135 ----- 0.613 -0.930 -0.492 RESID 61 (P): ----- -0.179 ----- 1.702 1.119 ----- RESID 62 (A): -1.643 0.115 ----- -0.505 -0.294 0.098 RESID 63 (R): 0.549 -0.942 ----- 1.468 -1.277 -0.274 RESID 64 (I): 0.847 0.041 ----- 1.540 0.393 0.203 RESID 65 (V): -0.668 -0.049 ----- -0.668 0.998 -0.063 RESID 66 (F): -2.158 -0.037 ----- 0.925 1.135 0.093 RESID 67 (D): -1.684 -0.051 ----- -1.051 -0.661 -0.167 RESID 68 (R): -3.632 0.436 ----- 1.715 0.811 0.531 RESID 69 (K): 0.028 0.264 ----- -1.471 1.400 -0.565 RESID 70 (D): 0.173 0.110 ----- -1.070 2.351 -1.175 RESID 71 (P): ----- 0.022 ----- 1.453 ----- ----- RESID 72 (S): 3.934 -0.067 ----- 0.226 0.596 0.933 RESID 73 (P): ----- 0.010 ----- -0.826 ----- ----- RESID 74 (C): -0.065 -0.141 ----- 2.527 1.153 -0.202 RESID 75 (L): 1.551 0.087 ----- -0.068 -1.111 0.193 RESID 76 (D): -1.247 0.072 ----- ----- -0.576 0.021 RESID 77 (Q): ----- 0.522 ----- -0.813 0.551 ----- RESID 78 (I): 1.245 0.444 ----- -3.261 0.788 0.127 RESID 79 (V): -3.108 -0.489 ----- ----- -0.006 0.756 RESID 80 (F): -4.650 0.293 ----- -2.142 0.705 -0.984 RESID 81 (P): ----- -0.022 ----- 0.689 0.634 ----- RESID 82 (D): -2.774 -0.297 ----- 0.129 -0.058 0.060 RESID 83 (F): -5.341 -0.104 ----- -1.147 0.645 -0.345 RESID 84 (G): -0.884 ----- ----- 0.972 ----- -0.942 RESID 85 (V): -4.917 0.088 ----- 0.985 1.604 -0.416 RESID 86 (H): 4.558 -0.341 ----- 2.305 0.760 0.593 RESID 87 (A): -1.364 -0.046 ----- 0.521 -0.742 -0.432 RESID 88 (N): 1.297 0.019 ----- -0.306 -1.809 -0.016 RESID 89 (L): 0.403 -0.299 ----- -1.023 0.282 -0.369 RESID 90 (P): ----- -0.061 ----- -0.549 ----- ----- RESID 91 (M): -3.274 0.018 ----- 0.287 -1.406 0.234 RESID 92 (G): -1.385 ----- ----- 1.206 ----- -0.381 RESID 93 (E): -2.200 0.035 ----- -0.525 0.680 -0.520 RESID 94 (E): 0.533 -0.142 ----- -0.039 -0.345 -0.246 RESID 95 (Y): -1.228 -0.180 ----- 0.736 1.342 -0.266 RESID 96 (V): 1.219 -0.516 ----- 1.631 -1.429 -0.483 RESID 97 (V): -0.131 -0.351 ----- 0.558 -0.016 0.166 RESID 98 (E): -1.590 0.479 ----- -1.632 0.657 -0.541 RESID 99 (I): -3.623 -0.190 ----- 0.272 1.700 -0.984 RESID 100 (T): 2.164 -0.140 ----- -0.198 0.000 0.502 RESID 101 (P): ----- -0.023 ----- -0.767 0.355 ----- RESID 102 (E): 0.394 0.026 ----- -0.731 0.279 0.200 RESID 103 (Q): 0.872 0.052 ----- -0.562 -0.453 0.818 RESID 104 (A): -1.478 -0.405 ----- -0.124 -0.008 0.077 RESID 105 (G): -3.403 ----- ----- -0.602 ----- 0.587 RESID 106 (E): -2.109 -0.145 ----- -1.404 0.602 -0.572 RESID 107 (F): -1.433 0.033 ----- -0.442 -0.750 -0.178 RESID 108 (S): 3.988 -0.058 ----- 0.595 -0.728 -0.075 RESID 109 (F): -1.053 0.363 ----- -0.053 -1.568 -0.739 RESID 110 (A): 0.277 0.341 ----- -0.456 2.360 0.676 RESID 111 (C): -5.344 0.521 ----- -2.019 4.066 -1.092 RESID 112 (G): -7.860 ----- ----- ----- ----- -0.711 RESID 117 (H): -1.213 -0.170 ----- 0.698 -2.041 0.039 RESID 118 (G): -0.785 ----- ----- -1.246 ----- 0.572 RESID 119 (K): -4.767 -0.091 ----- 0.885 -0.160 -0.417 RESID 120 (M): 0.434 0.198 ----- -1.500 -0.245 0.204 RESID 121 (I): 1.746 -0.179 ----- -0.277 -0.845 0.138 RESID 122 (V): -0.235 0.232 ----- -0.783 0.690 0.303 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 83 Average Difference: 0.500 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 97 Average Difference: -0.035 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 87 Average Difference: 0.137 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 78 Average Difference: -0.275 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 83 Average Difference: 0.031 +/- 0.518 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 117.979 1.987 RESID 28 (M): H 8.438 8.438 8.496 -0.058 RESID 29 (G): N 109.326 109.326 104.913 4.413 RESID 29 (G): CA 44.803 44.803 44.682 0.121 RESID 29 (G): H 8.343 8.343 7.850 0.493 RESID 30 (Q): N 121.171 121.171 119.290 1.881 RESID 30 (Q): HA 4.548 4.548 4.623 -0.075 RESID 30 (Q): CA 54.981 54.981 54.865 0.116 RESID 30 (Q): CB 30.824 30.824 32.648 -1.824 RESID 30 (Q): H 8.174 8.174 8.852 -0.678 RESID 31 (K): N 125.160 125.160 126.039 -0.879 RESID 31 (K): HA 4.829 4.829 4.368 0.461 RESID 31 (K): CA 55.952 55.952 56.106 -0.154 RESID 31 (K): CB 33.322 33.322 33.272 0.050 RESID 31 (K): H 8.713 8.713 8.777 -0.064 RESID 32 (A): N 123.842 123.842 129.411 -5.569 RESID 32 (A): HA 4.125 4.125 4.242 -0.117 RESID 32 (A): CA 52.301 52.301 52.026 0.275 RESID 32 (A): CB 18.956 18.956 19.981 -1.025 RESID 32 (A): H 8.152 8.152 8.115 0.037 RESID 33 (Q): N 121.807 121.807 121.278 0.529 RESID 33 (Q): HA 4.380 4.380 4.268 0.112 RESID 33 (Q): CA 55.299 55.299 55.572 -0.273 RESID 33 (Q): CB 29.835 29.835 29.558 0.277 RESID 33 (Q): H 8.808 8.808 8.375 0.433 RESID 34 (Q): N 124.320 124.320 123.974 0.346 RESID 34 (Q): HA 4.212 4.212 4.403 -0.191 RESID 34 (Q): CA 55.368 55.368 55.748 -0.380 RESID 34 (Q): CB 27.615 27.615 29.449 -1.834 RESID 34 (Q): H 9.025 9.025 8.484 0.541 RESID 35 (K): N 126.662 126.662 123.673 2.989 RESID 35 (K): HA 4.441 4.441 4.282 0.159 RESID 35 (K): CA 54.126 54.126 54.272 -0.146 RESID 35 (K): CB 31.475 31.475 32.651 -1.176 RESID 35 (K): H 8.479 8.479 8.539 -0.060 RESID 36 (N): N 118.026 118.026 118.562 -0.536 RESID 36 (N): HA 4.611 4.611 4.540 0.071 RESID 36 (N): CA 53.478 53.478 53.637 -0.159 RESID 36 (N): CB 36.839 36.839 37.263 -0.424 RESID 36 (N): H 8.062 8.062 8.268 -0.206 RESID 37 (G): N 111.719 111.719 108.638 3.081 RESID 37 (G): CA 45.230 45.230 45.453 -0.223 RESID 37 (G): H 8.285 8.285 8.173 0.112 RESID 38 (Y): N 114.733 114.733 114.850 -0.117 RESID 38 (Y): HA 5.107 5.107 5.292 -0.185 RESID 38 (Y): CA 55.398 55.398 55.364 0.034 RESID 38 (Y): CB 39.246 39.246 40.411 -1.165 RESID 38 (Y): H 7.158 7.158 7.212 -0.054 RESID 39 (Q): N 117.964 117.964 117.187 0.777 RESID 39 (Q): HA 5.472 5.472 5.065 0.407 RESID 39 (Q): CA 52.396 52.396 53.809 -1.413 RESID 39 (Q): CB 30.812 30.812 32.587 -1.775 RESID 39 (Q): H 9.401 9.401 8.938 0.463 RESID 40 (E): N 123.527 123.527 121.501 2.026 RESID 40 (E): HA 5.809 5.809 5.622 0.187 RESID 40 (E): CA 54.574 54.574 54.835 -0.261 RESID 40 (E): CB 35.999 35.999 34.450 1.549 RESID 40 (E): H 9.027 9.027 8.877 0.150 RESID 41 (I): N 124.884 124.884 122.872 2.012 RESID 41 (I): HA 4.686 4.686 4.532 0.154 RESID 41 (I): CA 59.126 59.126 60.195 -1.069 RESID 41 (I): CB 42.658 42.658 42.117 0.541 RESID 41 (I): H 8.503 8.503 8.231 0.272 RESID 42 (R): N 127.316 127.316 128.978 -1.662 RESID 42 (R): HA 5.136 5.136 4.604 0.532 RESID 42 (R): CA 54.461 54.461 56.004 -1.543 RESID 42 (R): CB 32.141 32.141 30.571 1.570 RESID 42 (R): H 7.942 7.942 8.627 -0.685 RESID 43 (V): N 126.060 126.060 127.281 -1.221 RESID 43 (V): HA 4.357 4.357 4.349 0.008 RESID 43 (V): CA 61.020 61.020 60.175 0.845 RESID 43 (V): CB 34.375 34.375 32.729 1.646 RESID 43 (V): H 9.158 9.158 9.030 0.128 RESID 44 (E): N 127.592 127.592 128.863 -1.271 RESID 44 (E): HA 4.782 4.782 4.373 0.409 RESID 44 (E): CA 55.944 55.944 56.819 -0.875 RESID 44 (E): CB 31.779 31.779 30.177 1.602 RESID 44 (E): H 9.086 9.086 8.972 0.114 RESID 45 (V): N 126.323 126.323 127.574 -1.251 RESID 45 (V): HA 4.910 4.910 4.840 0.070 RESID 45 (V): CA 61.122 61.122 61.470 -0.348 RESID 45 (V): CB 31.501 31.501 31.634 -0.133 RESID 45 (V): H 8.617 8.617 8.998 -0.381 RESID 46 (M): N 127.658 127.658 124.504 3.154 RESID 46 (M): HA 4.755 4.755 4.761 -0.006 RESID 46 (M): CA 55.999 55.999 54.507 1.492 RESID 46 (M): CB 32.530 32.530 33.120 -0.590 RESID 46 (M): H 8.319 8.319 7.808 0.511 RESID 47 (G): N 119.231 119.231 107.474 11.757 RESID 47 (G): CA 46.863 46.863 45.108 1.756 RESID 47 (G): H 10.065 10.065 8.728 1.337 RESID 48 (G): N 102.924 102.924 105.965 -3.041 RESID 48 (G): CA 43.176 43.176 44.676 -1.500 RESID 48 (G): H 6.639 6.639 7.635 -0.996 RESID 49 (Y): N 120.115 120.115 119.065 1.050 RESID 49 (Y): HA 5.267 5.267 5.440 -0.173 RESID 49 (Y): CA 56.991 56.991 56.280 0.711 RESID 49 (Y): CB 40.490 40.490 40.167 0.323 RESID 49 (Y): H 8.364 8.364 8.397 -0.033 RESID 50 (T): N 117.545 117.545 118.516 -0.971 RESID 50 (T): HA 4.742 4.742 4.408 0.334 RESID 50 (T): CA 59.224 59.224 64.972 -5.748 RESID 50 (T): CB 71.576 71.576 67.775 3.801 RESID 50 (T): H 8.574 8.574 8.369 0.205 RESID 51 (P): HA 4.928 4.928 4.753 0.175 RESID 51 (P): CA 63.206 63.206 62.897 0.310 RESID 51 (P): CB 34.946 34.946 31.201 3.745 RESID 52 (E): N 114.661 114.661 121.396 -6.735 RESID 52 (E): HA 4.468 4.468 4.115 0.353 RESID 52 (E): CA 55.828 55.828 58.963 -3.135 RESID 52 (E): CB 30.239 30.239 30.026 0.213 RESID 52 (E): H 8.351 8.351 8.452 -0.101 RESID 53 (L): N 123.273 123.273 115.721 7.552 RESID 53 (L): HA 5.504 5.504 5.456 0.048 RESID 53 (L): CA 54.005 54.005 52.635 1.370 RESID 53 (L): CB 44.276 44.276 44.203 0.074 RESID 53 (L): H 7.476 7.476 7.552 -0.076 RESID 54 (I): N 121.159 121.159 120.207 0.952 RESID 54 (I): HA 5.238 5.238 5.260 -0.022 RESID 54 (I): CA 59.006 59.006 59.184 -0.178 RESID 54 (I): CB 41.979 41.979 39.267 2.712 RESID 54 (I): H 8.732 8.732 9.241 -0.509 RESID 55 (V): N 123.295 123.295 126.634 -3.339 RESID 55 (V): HA 5.138 5.138 4.919 0.219 RESID 55 (V): CA 61.216 61.216 61.004 0.212 RESID 55 (V): CB 33.376 33.376 31.727 1.649 RESID 55 (V): H 8.456 8.456 8.857 -0.401 RESID 56 (L): N 129.681 129.681 127.276 2.405 RESID 56 (L): HA 4.637 4.637 5.087 -0.450 RESID 56 (L): CA 53.044 53.044 53.389 -0.345 RESID 56 (L): CB 45.712 45.712 46.764 -1.052 RESID 56 (L): H 9.646 9.646 9.347 0.299 RESID 57 (K): N 121.874 121.874 120.701 1.173 RESID 57 (K): HA 4.815 4.815 4.447 0.368 RESID 57 (K): CA 55.095 55.095 54.971 0.124 RESID 57 (K): CB 33.701 33.701 34.009 -0.308 RESID 57 (K): H 9.619 9.619 8.835 0.784 RESID 58 (K): N 124.865 124.865 120.793 4.072 RESID 58 (K): HA 3.714 3.714 4.532 -0.818 RESID 58 (K): CA 57.532 57.532 55.600 1.932 RESID 58 (K): CB 33.246 33.246 34.040 -0.794 RESID 58 (K): H 8.793 8.793 8.282 0.511 RESID 59 (S): N 113.482 113.482 117.927 -4.445 RESID 59 (S): HA 4.084 4.084 4.080 0.004 RESID 59 (S): CA 61.005 61.005 59.833 1.172 RESID 59 (S): CB 60.917 60.917 62.593 -1.676 RESID 59 (S): H 8.946 8.946 9.121 -0.175 RESID 60 (V): N 123.081 123.081 120.923 2.158 RESID 60 (V): HA 4.448 4.448 4.586 -0.138 RESID 60 (V): CA 59.101 59.101 58.498 0.603 RESID 60 (V): CB 33.818 33.818 34.726 -0.908 RESID 60 (V): H 6.974 6.974 7.483 -0.509 RESID 61 (P): HA 4.405 4.405 4.585 -0.180 RESID 61 (P): CA 64.752 64.752 63.083 1.669 RESID 61 (P): CB 32.273 32.273 31.051 1.222 RESID 62 (A): N 124.881 124.881 126.724 -1.843 RESID 62 (A): HA 5.452 5.452 5.307 0.145 RESID 62 (A): CA 49.746 49.746 50.261 -0.515 RESID 62 (A): CB 22.483 22.483 22.749 -0.266 RESID 62 (A): H 9.244 9.244 9.130 0.114 RESID 63 (R): N 122.869 122.869 122.238 0.631 RESID 63 (R): HA 4.498 4.498 5.505 -1.007 RESID 63 (R): CA 55.022 55.022 53.490 1.532 RESID 63 (R): CB 31.637 31.637 33.064 -1.427 RESID 63 (R): H 8.858 8.858 9.071 -0.213 RESID 64 (I): N 125.797 125.797 125.028 0.769 RESID 64 (I): HA 4.367 4.367 4.330 0.037 RESID 64 (I): CA 60.028 60.028 58.355 1.673 RESID 64 (I): CB 37.499 37.499 37.057 0.442 RESID 64 (I): H 9.033 9.033 8.771 0.262 RESID 65 (V): N 127.998 127.998 128.710 -0.712 RESID 65 (V): HA 4.122 4.122 4.187 -0.065 RESID 65 (V): CA 61.697 61.697 61.913 -0.217 RESID 65 (V): CB 32.480 32.480 31.127 1.353 RESID 65 (V): H 8.800 8.800 8.864 -0.064 RESID 66 (F): N 126.431 126.431 128.404 -1.973 RESID 66 (F): HA 5.190 5.190 5.236 -0.046 RESID 66 (F): CA 58.012 58.012 57.025 0.987 RESID 66 (F): CB 41.731 41.731 40.519 1.212 RESID 66 (F): H 9.536 9.536 9.447 0.089 RESID 67 (D): N 123.469 123.469 125.453 -1.984 RESID 67 (D): HA 4.986 4.986 5.013 -0.027 RESID 67 (D): CA 52.158 52.158 53.281 -1.123 RESID 67 (D): CB 42.083 42.083 42.474 -0.391 RESID 67 (D): H 8.806 8.806 9.042 -0.236 RESID 68 (R): N 124.864 124.864 127.785 -2.921 RESID 68 (R): HA 4.760 4.760 4.360 0.400 RESID 68 (R): CA 58.018 58.018 56.838 1.180 RESID 68 (R): CB 30.605 30.605 29.980 0.625 RESID 68 (R): H 8.598 8.598 8.052 0.546 RESID 69 (K): N 126.910 126.910 126.126 0.784 RESID 69 (K): HA 4.662 4.662 4.395 0.267 RESID 69 (K): CA 55.222 55.222 56.695 -1.473 RESID 69 (K): CB 34.788 34.788 33.508 1.280 RESID 69 (K): H 8.348 8.348 8.814 -0.466 RESID 70 (D): N 119.420 119.420 119.830 -0.410 RESID 70 (D): HA 5.085 5.085 4.949 0.136 RESID 70 (D): CA 49.872 49.872 51.088 -1.216 RESID 70 (D): CB 45.194 45.194 42.520 2.674 RESID 70 (D): H 6.675 6.675 7.902 -1.227 RESID 71 (P): HA 4.589 4.589 4.495 0.094 RESID 71 (P): CA 63.781 63.781 62.620 1.161 RESID 72 (S): N 121.578 121.578 117.451 4.127 RESID 72 (S): HA 4.462 4.462 4.508 -0.046 RESID 72 (S): CA 57.029 57.029 55.124 1.905 RESID 72 (S): CB 63.781 63.781 64.082 -0.301 RESID 72 (S): H 8.624 8.624 7.626 0.998 RESID 73 (P): HA 4.348 4.348 4.389 -0.041 RESID 73 (P): CA 64.297 64.297 64.659 -0.362 RESID 74 (C): N 114.456 114.456 115.969 -1.513 RESID 74 (C): HA 4.320 4.320 4.386 -0.066 RESID 74 (C): CA 60.192 60.192 60.278 -0.086 RESID 74 (C): CB 27.035 27.035 27.398 -0.364 RESID 74 (C): H 8.010 8.010 7.754 0.256 RESID 75 (L): N 120.476 120.476 118.004 2.472 RESID 75 (L): HA 4.546 4.546 4.445 0.101 RESID 75 (L): CA 53.987 53.987 54.202 -0.215 RESID 75 (L): CB 41.083 41.083 42.301 -1.218 RESID 75 (L): H 7.629 7.629 7.387 0.242 RESID 76 (D): N 117.861 117.861 119.524 -1.663 RESID 76 (D): HA 4.466 4.466 4.415 0.051 RESID 76 (D): CB 41.608 41.608 42.124 -0.516 RESID 76 (D): H 7.465 7.465 7.428 0.037 RESID 77 (Q): HA 5.368 5.368 4.825 0.543 RESID 77 (Q): CA 53.830 53.830 54.859 -1.029 RESID 77 (Q): CB 33.290 33.290 33.340 -0.050 RESID 78 (I): N 123.134 123.134 120.512 2.622 RESID 78 (I): HA 4.893 4.893 4.449 0.444 RESID 78 (I): CA 56.862 56.862 60.246 -3.384 RESID 78 (I): CB 42.611 42.611 41.538 1.073 RESID 78 (I): H 9.043 9.043 9.010 0.033 RESID 79 (V): N 125.068 125.068 128.679 -3.611 RESID 79 (V): HA 4.911 4.911 5.385 -0.474 RESID 79 (V): CB 35.336 35.336 35.050 0.286 RESID 79 (V): H 8.911 8.911 8.250 0.661 RESID 80 (F): N 123.479 123.479 127.959 -4.480 RESID 80 (F): HA 5.574 5.574 5.210 0.364 RESID 80 (F): CA 53.684 53.684 55.840 -2.156 RESID 80 (F): CB 39.905 39.905 39.283 0.622 RESID 80 (F): H 8.628 8.628 9.520 -0.892 RESID 81 (P): HA 4.427 4.427 4.423 0.004 RESID 81 (P): CA 65.254 65.254 65.140 0.114 RESID 81 (P): CB 32.319 32.319 31.588 0.731 RESID 82 (D): N 114.119 114.119 116.918 -2.799 RESID 82 (D): HA 4.484 4.484 4.803 -0.319 RESID 82 (D): CA 55.569 55.569 55.456 0.113 RESID 82 (D): CB 41.625 41.625 41.808 -0.183 RESID 82 (D): H 8.692 8.692 8.692 0.000 RESID 83 (F): N 113.198 113.198 118.369 -5.171 RESID 83 (F): HA 4.618 4.618 4.671 -0.053 RESID 83 (F): CA 57.454 57.454 58.346 -0.893 RESID 83 (F): CB 41.445 41.445 40.628 0.817 RESID 83 (F): H 7.434 7.434 7.750 -0.316 RESID 84 (G): N 108.212 108.212 109.190 -0.978 RESID 84 (G): CA 46.552 46.552 45.632 0.920 RESID 84 (G): H 7.677 7.677 8.559 -0.882 RESID 85 (V): N 117.875 117.875 122.731 -4.856 RESID 85 (V): HA 4.270 4.270 4.158 0.112 RESID 85 (V): CA 61.664 61.664 60.944 0.720 RESID 85 (V): CB 34.286 34.286 32.580 1.706 RESID 85 (V): H 7.075 7.075 7.480 -0.405 RESID 86 (H): N 129.355 129.355 125.159 4.196 RESID 86 (H): HA 5.204 5.204 5.515 -0.311 RESID 86 (H): CA 55.513 55.513 53.186 2.327 RESID 86 (H): CB 31.131 31.131 30.068 1.063 RESID 86 (H): H 8.921 8.921 8.291 0.630 RESID 87 (A): N 126.717 126.717 127.162 -0.445 RESID 87 (A): HA 4.749 4.749 4.766 -0.017 RESID 87 (A): CA 50.886 50.886 50.229 0.657 RESID 87 (A): CB 22.088 22.088 22.848 -0.760 RESID 87 (A): H 8.799 8.799 9.200 -0.401 RESID 88 (N): N 119.348 119.348 118.637 0.711 RESID 88 (N): HA 5.125 5.125 4.774 0.351 RESID 88 (N): CA 51.796 51.796 52.098 -0.302 RESID 88 (N): CB 39.015 39.015 40.196 -1.181 RESID 88 (N): H 8.230 8.230 8.314 -0.084 RESID 89 (L): N 122.766 122.766 125.189 -2.423 RESID 89 (L): HA 4.440 4.440 4.712 -0.272 RESID 89 (L): CA 50.791 50.791 51.641 -0.849 RESID 89 (L): CB 42.662 42.662 43.072 -0.410 RESID 89 (L): H 8.356 8.356 8.795 -0.439 RESID 90 (P): HA 4.434 4.434 4.576 -0.142 RESID 90 (P): CA 61.669 61.669 62.165 -0.496 RESID 91 (M): N 121.751 121.751 125.562 -3.811 RESID 91 (M): HA 4.144 4.144 4.143 0.001 RESID 91 (M): CA 55.460 55.460 55.386 0.074 RESID 91 (M): CB 30.951 30.951 32.227 -1.276 RESID 91 (M): H 8.709 8.709 8.563 0.146 RESID 92 (G): N 112.856 112.856 113.922 -1.066 RESID 92 (G): CA 46.265 46.265 45.029 1.236 RESID 92 (G): H 8.325 8.325 8.643 -0.318 RESID 93 (E): N 116.930 116.930 119.049 -2.119 RESID 93 (E): HA 4.747 4.747 4.646 0.101 RESID 93 (E): CA 54.151 54.151 54.543 -0.392 RESID 93 (E): CB 33.784 33.784 33.282 0.502 RESID 93 (E): H 7.331 7.331 7.868 -0.537 RESID 94 (E): N 119.837 119.837 119.426 0.411 RESID 94 (E): HA 5.103 5.103 5.299 -0.196 RESID 94 (E): CA 55.340 55.340 55.350 -0.010 RESID 94 (E): CB 31.196 31.196 31.611 -0.416 RESID 94 (E): H 8.418 8.418 8.646 -0.228 RESID 95 (Y): N 124.949 124.949 126.126 -1.177 RESID 95 (Y): HA 4.637 4.637 4.819 -0.182 RESID 95 (Y): CA 58.125 58.125 57.431 0.694 RESID 95 (Y): CB 43.144 43.144 41.881 1.263 RESID 95 (Y): H 9.059 9.059 9.204 -0.145 RESID 96 (V): N 128.075 128.075 126.168 1.907 RESID 96 (V): HA 4.440 4.440 4.990 -0.550 RESID 96 (V): CA 61.772 61.772 60.024 1.748 RESID 96 (V): CB 32.805 32.805 34.295 -1.490 RESID 96 (V): H 7.795 7.795 8.220 -0.425 RESID 97 (V): N 129.541 129.541 129.334 0.207 RESID 97 (V): HA 3.917 3.917 4.257 -0.340 RESID 97 (V): CA 61.821 61.821 61.400 0.421 RESID 97 (V): CB 33.313 33.313 33.025 0.288 RESID 97 (V): H 9.110 9.110 8.836 0.274 RESID 98 (E): N 127.575 127.575 128.994 -1.419 RESID 98 (E): HA 5.237 5.237 4.798 0.439 RESID 98 (E): CA 54.576 54.576 56.159 -1.583 RESID 98 (E): CB 30.995 30.995 30.351 0.644 RESID 98 (E): H 8.166 8.166 8.713 -0.547 RESID 99 (I): N 118.374 118.374 122.041 -3.667 RESID 99 (I): HA 4.386 4.386 4.624 -0.238 RESID 99 (I): CA 59.143 59.143 59.111 0.032 RESID 99 (I): CB 43.580 43.580 42.024 1.556 RESID 99 (I): H 7.881 7.881 8.926 -1.045 RESID 100 (T): N 119.619 119.619 117.751 1.868 RESID 100 (T): HA 4.717 4.717 4.828 -0.111 RESID 100 (T): CA 58.983 58.983 58.821 0.162 RESID 100 (T): CB 69.121 69.121 69.158 -0.037 RESID 100 (T): H 8.885 8.885 8.344 0.541 RESID 101 (P): HA 4.620 4.620 4.685 -0.065 RESID 101 (P): CA 62.096 62.096 62.983 -0.887 RESID 101 (P): CB 32.296 32.296 31.897 0.399 RESID 102 (E): N 124.589 124.589 124.784 -0.195 RESID 102 (E): HA 4.379 4.379 4.357 0.022 RESID 102 (E): CA 56.649 56.649 57.133 -0.484 RESID 102 (E): CB 30.740 30.740 30.528 0.212 RESID 102 (E): H 8.574 8.574 8.437 0.137 RESID 103 (Q): N 118.304 118.304 117.369 0.935 RESID 103 (Q): HA 4.662 4.662 4.578 0.084 RESID 103 (Q): CA 53.956 53.956 54.801 -0.845 RESID 103 (Q): CB 31.762 31.762 32.108 -0.346 RESID 103 (Q): H 8.518 8.518 7.668 0.850 RESID 104 (A): N 124.603 124.603 126.439 -1.836 RESID 104 (A): HA 4.195 4.195 4.577 -0.382 RESID 104 (A): CA 51.886 51.886 52.110 -0.224 RESID 104 (A): CB 19.377 19.377 19.372 0.005 RESID 104 (A): H 8.575 8.575 8.500 0.075 RESID 105 (G): N 108.486 108.486 111.863 -3.377 RESID 105 (G): CA 44.726 44.726 45.334 -0.608 RESID 105 (G): H 8.710 8.710 8.180 0.530 RESID 106 (E): N 118.462 118.462 120.343 -1.881 RESID 106 (E): HA 5.098 5.098 5.129 -0.031 RESID 106 (E): CA 54.382 54.382 55.533 -1.151 RESID 106 (E): CB 31.878 31.878 31.425 0.453 RESID 106 (E): H 7.620 7.620 8.094 -0.474 RESID 107 (F): N 123.388 123.388 125.335 -1.947 RESID 107 (F): HA 4.999 4.999 5.079 -0.080 RESID 107 (F): CA 56.623 56.623 56.926 -0.303 RESID 107 (F): CB 43.035 43.035 43.977 -0.942 RESID 107 (F): H 9.381 9.381 9.534 -0.153 RESID 108 (S): N 117.621 117.621 114.523 3.098 RESID 108 (S): HA 5.137 5.137 5.213 -0.076 RESID 108 (S): CA 58.465 58.465 57.455 1.010 RESID 108 (S): CB 65.864 65.864 66.512 -0.648 RESID 108 (S): H 8.846 8.846 9.202 -0.356 RESID 109 (F): N 116.119 116.119 117.936 -1.817 RESID 109 (F): HA 5.154 5.154 4.766 0.388 RESID 109 (F): CA 55.800 55.800 55.906 -0.106 RESID 109 (F): CB 39.858 39.858 40.893 -1.035 RESID 109 (F): H 7.646 7.646 8.360 -0.714 RESID 110 (A): N 121.615 121.615 123.330 -1.715 RESID 110 (A): HA 5.258 5.258 4.984 0.274 RESID 110 (A): CA 50.940 50.940 52.119 -1.179 RESID 110 (A): CB 24.724 24.724 21.955 2.769 RESID 110 (A): H 8.826 8.826 7.883 0.943 RESID 111 (C): N 114.162 114.162 118.354 -4.192 RESID 111 (C): HA 5.372 5.372 4.799 0.573 RESID 111 (C): CA 55.651 55.651 58.022 -2.371 RESID 111 (C): CB 33.551 33.551 29.923 3.628 RESID 111 (C): H 7.820 7.820 8.604 -0.784 RESID 112 (G): N 108.348 108.348 109.566 -1.218 RESID 112 (G): H 8.277 8.277 8.156 0.121 RESID 117 (H): N 117.324 117.324 120.990 -3.666 RESID 117 (H): HA 4.540 4.540 4.750 -0.210 RESID 117 (H): CA 56.897 56.897 56.138 0.759 RESID 117 (H): CB 29.675 29.675 31.862 -2.187 RESID 117 (H): H 8.670 8.670 8.576 0.094 RESID 118 (G): N 109.716 109.716 112.507 -2.791 RESID 118 (G): CA 43.143 43.143 44.462 -1.319 RESID 118 (G): H 8.350 8.350 8.204 0.146 RESID 119 (K): N 120.631 120.631 126.235 -5.604 RESID 119 (K): HA 4.949 4.949 5.024 -0.075 RESID 119 (K): CA 55.192 55.192 54.425 0.767 RESID 119 (K): CB 36.931 36.931 37.121 -0.190 RESID 119 (K): H 8.561 8.561 8.992 -0.431 RESID 120 (M): N 123.525 123.525 123.910 -0.385 RESID 120 (M): HA 5.565 5.565 5.333 0.232 RESID 120 (M): CA 53.142 53.142 54.885 -1.743 RESID 120 (M): CB 37.448 37.448 37.611 -0.163 RESID 120 (M): H 9.329 9.329 9.290 0.039 RESID 121 (I): N 127.707 127.707 127.141 0.566 RESID 121 (I): HA 4.890 4.890 4.992 -0.102 RESID 121 (I): CA 60.048 60.048 60.329 -0.281 RESID 121 (I): CB 39.806 39.806 40.125 -0.319 RESID 121 (I): H 9.471 9.471 9.312 0.159 RESID 122 (V): N 127.738 127.738 128.124 -0.386 RESID 122 (V): HA 4.994 4.994 4.909 0.085 RESID 122 (V): CA 60.618 60.618 61.722 -1.104 RESID 122 (V): CB 33.297 33.297 32.499 0.798 RESID 122 (V): H 9.350 9.350 8.878 0.472 N HA C CA CB H RESID 29 (G): 4.413 ----- ----- 0.121 ----- 0.493 RESID 30 (Q): 1.881 -0.075 ----- 0.116 -1.824 -0.678 RESID 31 (K): -0.879 0.461 ----- -0.154 0.050 -0.064 RESID 32 (A): -5.569 -0.117 ----- 0.275 -1.025 0.037 RESID 33 (Q): 0.529 0.112 ----- -0.273 0.277 0.433 RESID 34 (Q): 0.346 -0.191 ----- -0.380 -1.834 0.541 RESID 35 (K): 2.989 0.159 ----- -0.146 -1.176 -0.060 RESID 36 (N): -0.536 0.071 ----- -0.159 -0.424 -0.206 RESID 37 (G): 3.081 ----- ----- -0.223 ----- 0.112 RESID 38 (Y): -0.117 -0.185 ----- 0.034 -1.165 -0.054 RESID 39 (Q): 0.777 0.407 ----- -1.413 -1.775 0.463 RESID 40 (E): 2.026 0.187 ----- -0.261 1.549 0.150 RESID 41 (I): 2.012 0.154 ----- -1.069 0.541 0.272 RESID 42 (R): -1.662 0.532 ----- -1.543 1.570 -0.685 RESID 43 (V): -1.221 0.008 ----- 0.845 1.646 0.128 RESID 44 (E): -1.271 0.409 ----- -0.875 1.602 0.114 RESID 45 (V): -1.251 0.070 ----- -0.348 -0.133 -0.381 RESID 46 (M): 3.154 -0.006 ----- 1.492 -0.590 0.511 RESID 47 (G): 11.757 ----- ----- 1.756 ----- 1.337 RESID 48 (G): -3.041 ----- ----- -1.500 ----- -0.996 RESID 49 (Y): 1.050 -0.173 ----- 0.711 0.323 -0.033 RESID 50 (T): -0.971 0.334 ----- -5.748 3.801 0.205 RESID 51 (P): ----- 0.175 ----- 0.310 3.745 ----- RESID 52 (E): -6.735 0.353 ----- -3.135 0.213 -0.101 RESID 53 (L): 7.552 0.048 ----- 1.370 0.074 -0.076 RESID 54 (I): 0.952 -0.022 ----- -0.178 2.712 -0.509 RESID 55 (V): -3.339 0.219 ----- 0.212 1.649 -0.401 RESID 56 (L): 2.405 -0.450 ----- -0.345 -1.052 0.299 RESID 57 (K): 1.173 0.368 ----- 0.124 -0.308 0.784 RESID 58 (K): 4.072 -0.818 ----- 1.932 -0.794 0.511 RESID 59 (S): -4.445 0.004 ----- 1.172 -1.676 -0.175 RESID 60 (V): 2.158 -0.138 ----- 0.603 -0.908 -0.509 RESID 61 (P): ----- -0.180 ----- 1.669 1.222 ----- RESID 62 (A): -1.843 0.145 ----- -0.515 -0.266 0.114 RESID 63 (R): 0.631 -1.007 ----- 1.532 -1.427 -0.213 RESID 64 (I): 0.769 0.037 ----- 1.673 0.442 0.262 RESID 65 (V): -0.712 -0.065 ----- -0.217 1.353 -0.064 RESID 66 (F): -1.973 -0.046 ----- 0.987 1.212 0.089 RESID 67 (D): -1.984 -0.027 ----- -1.123 -0.391 -0.236 RESID 68 (R): -2.921 0.400 ----- 1.180 0.625 0.546 RESID 69 (K): 0.784 0.267 ----- -1.473 1.280 -0.466 RESID 70 (D): -0.410 0.136 ----- -1.216 2.674 -1.227 RESID 71 (P): ----- 0.094 ----- 1.161 ----- ----- RESID 72 (S): 4.127 -0.046 ----- 1.905 -0.301 0.998 RESID 73 (P): ----- -0.041 ----- -0.362 ----- ----- RESID 74 (C): -1.513 -0.066 ----- -0.086 -0.364 0.256 RESID 75 (L): 2.472 0.101 ----- -0.215 -1.218 0.242 RESID 76 (D): -1.663 0.051 ----- ----- -0.516 0.037 RESID 77 (Q): ----- 0.543 ----- -1.029 -0.050 ----- RESID 78 (I): 2.622 0.444 ----- -3.384 1.073 0.033 RESID 79 (V): -3.611 -0.474 ----- ----- 0.286 0.661 RESID 80 (F): -4.480 0.364 ----- -2.156 0.622 -0.892 RESID 81 (P): ----- 0.004 ----- 0.114 0.731 ----- RESID 82 (D): -2.799 -0.319 ----- 0.113 -0.183 0.000 RESID 83 (F): -5.171 -0.053 ----- -0.893 0.817 -0.316 RESID 84 (G): -0.978 ----- ----- 0.920 ----- -0.882 RESID 85 (V): -4.856 0.112 ----- 0.720 1.706 -0.405 RESID 86 (H): 4.196 -0.311 ----- 2.327 1.063 0.630 RESID 87 (A): -0.445 -0.017 ----- 0.657 -0.760 -0.401 RESID 88 (N): 0.711 0.351 ----- -0.302 -1.181 -0.084 RESID 89 (L): -2.423 -0.272 ----- -0.849 -0.410 -0.439 RESID 90 (P): ----- -0.142 ----- -0.496 ----- ----- RESID 91 (M): -3.811 0.001 ----- 0.074 -1.276 0.146 RESID 92 (G): -1.066 ----- ----- 1.236 ----- -0.318 RESID 93 (E): -2.119 0.101 ----- -0.392 0.502 -0.537 RESID 94 (E): 0.411 -0.196 ----- -0.010 -0.416 -0.228 RESID 95 (Y): -1.177 -0.182 ----- 0.694 1.263 -0.145 RESID 96 (V): 1.907 -0.550 ----- 1.748 -1.490 -0.425 RESID 97 (V): 0.207 -0.340 ----- 0.421 0.288 0.274 RESID 98 (E): -1.419 0.439 ----- -1.583 0.644 -0.547 RESID 99 (I): -3.667 -0.238 ----- 0.032 1.556 -1.045 RESID 100 (T): 1.868 -0.111 ----- 0.162 -0.037 0.541 RESID 101 (P): ----- -0.065 ----- -0.887 0.399 ----- RESID 102 (E): -0.195 0.022 ----- -0.484 0.212 0.137 RESID 103 (Q): 0.935 0.084 ----- -0.845 -0.346 0.850 RESID 104 (A): -1.836 -0.382 ----- -0.224 0.005 0.075 RESID 105 (G): -3.377 ----- ----- -0.608 ----- 0.530 RESID 106 (E): -1.881 -0.031 ----- -1.151 0.453 -0.474 RESID 107 (F): -1.947 -0.080 ----- -0.303 -0.942 -0.153 RESID 108 (S): 3.098 -0.076 ----- 1.010 -0.648 -0.356 RESID 109 (F): -1.817 0.388 ----- -0.106 -1.035 -0.714 RESID 110 (A): -1.715 0.274 ----- -1.179 2.769 0.943 RESID 111 (C): -4.192 0.573 ----- -2.371 3.628 -0.784 RESID 112 (G): -1.218 ----- ----- ----- ----- 0.121 RESID 117 (H): -3.666 -0.210 ----- 0.759 -2.187 0.094 RESID 118 (G): -2.791 ----- ----- -1.319 ----- 0.146 RESID 119 (K): -5.604 -0.075 ----- 0.767 -0.190 -0.431 RESID 120 (M): -0.385 0.232 ----- -1.743 -0.163 0.039 RESID 121 (I): 0.566 -0.102 ----- -0.281 -0.319 0.159 RESID 122 (V): -0.386 0.085 ----- -1.104 0.798 0.472 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 83 Average Difference: 0.403 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 97 Average Difference: -0.021 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 87 Average Difference: 0.158 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 78 Average Difference: -0.212 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 83 Average Difference: 0.024 +/- 0.489 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 120.461 -0.495 RESID 28 (M): H 8.438 8.438 8.052 0.386 RESID 29 (G): N 109.326 109.326 109.478 -0.152 RESID 29 (G): CA 44.803 44.803 44.605 0.198 RESID 29 (G): H 8.343 8.343 7.645 0.698 RESID 30 (Q): N 121.171 121.171 119.801 1.370 RESID 30 (Q): HA 4.548 4.548 4.662 -0.114 RESID 30 (Q): CA 54.981 54.981 54.806 0.175 RESID 30 (Q): CB 30.824 30.824 33.116 -2.292 RESID 30 (Q): H 8.174 8.174 8.660 -0.486 RESID 31 (K): N 125.160 125.160 126.550 -1.390 RESID 31 (K): HA 4.829 4.829 4.361 0.468 RESID 31 (K): CA 55.952 55.952 55.908 0.044 RESID 31 (K): CB 33.322 33.322 33.420 -0.098 RESID 31 (K): H 8.713 8.713 8.762 -0.049 RESID 32 (A): N 123.842 123.842 129.943 -6.101 RESID 32 (A): HA 4.125 4.125 4.251 -0.126 RESID 32 (A): CA 52.301 52.301 52.008 0.293 RESID 32 (A): CB 18.956 18.956 20.003 -1.047 RESID 32 (A): H 8.152 8.152 8.245 -0.093 RESID 33 (Q): N 121.807 121.807 120.643 1.164 RESID 33 (Q): HA 4.380 4.380 4.346 0.034 RESID 33 (Q): CA 55.299 55.299 55.223 0.076 RESID 33 (Q): CB 29.835 29.835 29.681 0.154 RESID 33 (Q): H 8.808 8.808 8.415 0.393 RESID 34 (Q): N 124.320 124.320 123.716 0.604 RESID 34 (Q): HA 4.212 4.212 4.307 -0.095 RESID 34 (Q): CA 55.368 55.368 55.651 -0.283 RESID 34 (Q): CB 27.615 27.615 29.416 -1.801 RESID 34 (Q): H 9.025 9.025 8.512 0.513 RESID 35 (K): N 126.662 126.662 123.105 3.557 RESID 35 (K): HA 4.441 4.441 4.288 0.153 RESID 35 (K): CA 54.126 54.126 53.988 0.138 RESID 35 (K): CB 31.475 31.475 32.654 -1.179 RESID 35 (K): H 8.479 8.479 8.578 -0.099 RESID 36 (N): N 118.026 118.026 119.456 -1.430 RESID 36 (N): HA 4.611 4.611 4.552 0.059 RESID 36 (N): CA 53.478 53.478 53.341 0.137 RESID 36 (N): CB 36.839 36.839 36.528 0.311 RESID 36 (N): H 8.062 8.062 8.162 -0.100 RESID 37 (G): N 111.719 111.719 108.982 2.737 RESID 37 (G): CA 45.230 45.230 45.655 -0.425 RESID 37 (G): H 8.285 8.285 8.108 0.177 RESID 38 (Y): N 114.733 114.733 114.200 0.533 RESID 38 (Y): HA 5.107 5.107 5.265 -0.158 RESID 38 (Y): CA 55.398 55.398 55.314 0.084 RESID 38 (Y): CB 39.246 39.246 40.274 -1.028 RESID 38 (Y): H 7.158 7.158 7.179 -0.021 RESID 39 (Q): N 117.964 117.964 117.659 0.305 RESID 39 (Q): HA 5.472 5.472 5.059 0.413 RESID 39 (Q): CA 52.396 52.396 53.903 -1.507 RESID 39 (Q): CB 30.812 30.812 32.383 -1.571 RESID 39 (Q): H 9.401 9.401 8.886 0.515 RESID 40 (E): N 123.527 123.527 121.319 2.208 RESID 40 (E): HA 5.809 5.809 5.579 0.230 RESID 40 (E): CA 54.574 54.574 54.933 -0.359 RESID 40 (E): CB 35.999 35.999 34.388 1.611 RESID 40 (E): H 9.027 9.027 8.907 0.120 RESID 41 (I): N 124.884 124.884 122.875 2.009 RESID 41 (I): HA 4.686 4.686 4.514 0.172 RESID 41 (I): CA 59.126 59.126 60.236 -1.110 RESID 41 (I): CB 42.658 42.658 42.107 0.551 RESID 41 (I): H 8.503 8.503 8.261 0.242 RESID 42 (R): N 127.316 127.316 128.913 -1.597 RESID 42 (R): HA 5.136 5.136 4.586 0.550 RESID 42 (R): CA 54.461 54.461 55.818 -1.357 RESID 42 (R): CB 32.141 32.141 30.602 1.539 RESID 42 (R): H 7.942 7.942 8.629 -0.687 RESID 43 (V): N 126.060 126.060 127.158 -1.098 RESID 43 (V): HA 4.357 4.357 4.265 0.092 RESID 43 (V): CA 61.020 61.020 61.820 -0.800 RESID 43 (V): CB 34.375 34.375 33.030 1.345 RESID 43 (V): H 9.158 9.158 8.971 0.187 RESID 44 (E): N 127.592 127.592 129.094 -1.502 RESID 44 (E): HA 4.782 4.782 4.337 0.445 RESID 44 (E): CA 55.944 55.944 56.748 -0.805 RESID 44 (E): CB 31.779 31.779 30.177 1.602 RESID 44 (E): H 9.086 9.086 8.932 0.154 RESID 45 (V): N 126.323 126.323 128.519 -2.196 RESID 45 (V): HA 4.910 4.910 4.673 0.237 RESID 45 (V): CA 61.122 61.122 61.730 -0.608 RESID 45 (V): CB 31.501 31.501 32.222 -0.721 RESID 45 (V): H 8.617 8.617 9.006 -0.389 RESID 46 (M): N 127.658 127.658 124.171 3.487 RESID 46 (M): HA 4.755 4.755 4.846 -0.091 RESID 46 (M): CA 55.999 55.999 54.309 1.690 RESID 46 (M): CB 32.530 32.530 33.314 -0.784 RESID 46 (M): H 8.319 8.319 8.155 0.164 RESID 47 (G): N 119.231 119.231 108.301 10.930 RESID 47 (G): CA 46.863 46.863 45.547 1.317 RESID 47 (G): H 10.065 10.065 8.470 1.595 RESID 48 (G): N 102.924 102.924 105.114 -2.190 RESID 48 (G): CA 43.176 43.176 44.019 -0.843 RESID 48 (G): H 6.639 6.639 7.451 -0.812 RESID 49 (Y): N 120.115 120.115 119.179 0.936 RESID 49 (Y): HA 5.267 5.267 4.934 0.333 RESID 49 (Y): CA 56.991 56.991 57.663 -0.671 RESID 49 (Y): CB 40.490 40.490 37.872 2.618 RESID 49 (Y): H 8.364 8.364 8.466 -0.102 RESID 50 (T): N 117.545 117.545 119.434 -1.889 RESID 50 (T): HA 4.742 4.742 4.337 0.405 RESID 50 (T): CA 59.224 59.224 65.516 -6.292 RESID 50 (T): CB 71.576 71.576 67.964 3.612 RESID 50 (T): H 8.574 8.574 8.326 0.248 RESID 51 (P): HA 4.928 4.928 4.671 0.257 RESID 51 (P): CA 63.206 63.206 62.987 0.219 RESID 51 (P): CB 34.946 34.946 31.208 3.738 RESID 52 (E): N 114.661 114.661 121.315 -6.654 RESID 52 (E): HA 4.468 4.468 4.048 0.420 RESID 52 (E): CA 55.828 55.828 59.090 -3.262 RESID 52 (E): CB 30.239 30.239 29.872 0.367 RESID 52 (E): H 8.351 8.351 8.439 -0.088 RESID 53 (L): N 123.273 123.273 116.339 6.934 RESID 53 (L): HA 5.504 5.504 5.535 -0.031 RESID 53 (L): CA 54.005 54.005 52.206 1.799 RESID 53 (L): CB 44.276 44.276 44.154 0.123 RESID 53 (L): H 7.476 7.476 7.338 0.138 RESID 54 (I): N 121.159 121.159 120.179 0.980 RESID 54 (I): HA 5.238 5.238 5.356 -0.118 RESID 54 (I): CA 59.006 59.006 59.104 -0.098 RESID 54 (I): CB 41.979 41.979 39.054 2.925 RESID 54 (I): H 8.732 8.732 9.154 -0.422 RESID 55 (V): N 123.295 123.295 126.964 -3.669 RESID 55 (V): HA 5.138 5.138 4.926 0.212 RESID 55 (V): CA 61.216 61.216 62.148 -0.932 RESID 55 (V): CB 33.376 33.376 32.591 0.785 RESID 55 (V): H 8.456 8.456 8.794 -0.338 RESID 56 (L): N 129.681 129.681 127.496 2.185 RESID 56 (L): HA 4.637 4.637 4.776 -0.139 RESID 56 (L): CA 53.044 53.044 53.591 -0.547 RESID 56 (L): CB 45.712 45.712 46.117 -0.404 RESID 56 (L): H 9.646 9.646 9.217 0.429 RESID 57 (K): N 121.874 121.874 118.832 3.042 RESID 57 (K): HA 4.815 4.815 4.426 0.389 RESID 57 (K): CA 55.095 55.095 55.600 -0.505 RESID 57 (K): CB 33.701 33.701 33.732 -0.031 RESID 57 (K): H 9.619 9.619 8.355 1.264 RESID 58 (K): N 124.865 124.865 120.995 3.870 RESID 58 (K): HA 3.714 3.714 4.548 -0.834 RESID 58 (K): CA 57.532 57.532 55.308 2.224 RESID 58 (K): CB 33.246 33.246 34.151 -0.905 RESID 58 (K): H 8.793 8.793 8.175 0.618 RESID 59 (S): N 113.482 113.482 117.978 -4.496 RESID 59 (S): HA 4.084 4.084 4.085 -0.001 RESID 59 (S): CA 61.005 61.005 59.828 1.177 RESID 59 (S): CB 60.917 60.917 62.594 -1.677 RESID 59 (S): H 8.946 8.946 9.072 -0.126 RESID 60 (V): N 123.081 123.081 120.947 2.134 RESID 60 (V): HA 4.448 4.448 4.579 -0.131 RESID 60 (V): CA 59.101 59.101 58.471 0.630 RESID 60 (V): CB 33.818 33.818 34.696 -0.878 RESID 60 (V): H 6.974 6.974 7.503 -0.529 RESID 61 (P): HA 4.405 4.405 4.574 -0.169 RESID 61 (P): CA 64.752 64.752 63.074 1.678 RESID 61 (P): CB 32.273 32.273 31.142 1.131 RESID 62 (A): N 124.881 124.881 126.551 -1.670 RESID 62 (A): HA 5.452 5.452 5.266 0.186 RESID 62 (A): CA 49.746 49.746 50.228 -0.483 RESID 62 (A): CB 22.483 22.483 22.754 -0.271 RESID 62 (A): H 9.244 9.244 9.099 0.145 RESID 63 (R): N 122.869 122.869 122.168 0.701 RESID 63 (R): HA 4.498 4.498 5.488 -0.990 RESID 63 (R): CA 55.022 55.022 53.552 1.470 RESID 63 (R): CB 31.637 31.637 33.036 -1.399 RESID 63 (R): H 8.858 8.858 9.094 -0.236 RESID 64 (I): N 125.797 125.797 125.090 0.707 RESID 64 (I): HA 4.367 4.367 4.348 0.019 RESID 64 (I): CA 60.028 60.028 58.292 1.736 RESID 64 (I): CB 37.499 37.499 37.108 0.391 RESID 64 (I): H 9.033 9.033 8.866 0.167 RESID 65 (V): N 127.998 127.998 128.978 -0.980 RESID 65 (V): HA 4.122 4.122 4.146 -0.024 RESID 65 (V): CA 61.697 61.697 62.154 -0.457 RESID 65 (V): CB 32.480 32.480 30.780 1.700 RESID 65 (V): H 8.800 8.800 8.864 -0.064 RESID 66 (F): N 126.431 126.431 128.913 -2.482 RESID 66 (F): HA 5.190 5.190 5.102 0.088 RESID 66 (F): CA 58.012 58.012 57.117 0.895 RESID 66 (F): CB 41.731 41.731 40.054 1.677 RESID 66 (F): H 9.536 9.536 9.218 0.318 RESID 67 (D): N 123.469 123.469 125.104 -1.635 RESID 67 (D): HA 4.986 4.986 5.124 -0.138 RESID 67 (D): CA 52.158 52.158 53.018 -0.860 RESID 67 (D): CB 42.083 42.083 42.335 -0.252 RESID 67 (D): H 8.806 8.806 9.035 -0.229 RESID 68 (R): N 124.864 124.864 128.736 -3.872 RESID 68 (R): HA 4.760 4.760 4.394 0.366 RESID 68 (R): CA 58.018 58.018 56.637 1.381 RESID 68 (R): CB 30.605 30.605 29.599 1.006 RESID 68 (R): H 8.598 8.598 8.267 0.331 RESID 69 (K): N 126.910 126.910 125.491 1.419 RESID 69 (K): HA 4.662 4.662 4.326 0.336 RESID 69 (K): CA 55.222 55.222 57.214 -1.992 RESID 69 (K): CB 34.788 34.788 33.195 1.593 RESID 69 (K): H 8.348 8.348 8.664 -0.316 RESID 70 (D): N 119.420 119.420 119.359 0.061 RESID 70 (D): HA 5.085 5.085 4.978 0.107 RESID 70 (D): CA 49.872 49.872 51.416 -1.544 RESID 70 (D): CB 45.194 45.194 42.883 2.312 RESID 70 (D): H 6.675 6.675 7.805 -1.130 RESID 71 (P): HA 4.589 4.589 4.523 0.066 RESID 71 (P): CA 63.781 63.781 62.690 1.091 RESID 72 (S): N 121.578 121.578 118.614 2.964 RESID 72 (S): HA 4.462 4.462 4.501 -0.039 RESID 72 (S): CA 57.029 57.029 57.119 -0.090 RESID 72 (S): CB 63.781 63.781 63.026 0.755 RESID 72 (S): H 8.624 8.624 7.716 0.908 RESID 73 (P): HA 4.348 4.348 4.463 -0.115 RESID 73 (P): CA 64.297 64.297 65.154 -0.857 RESID 74 (C): N 114.456 114.456 113.298 1.158 RESID 74 (C): HA 4.320 4.320 4.450 -0.130 RESID 74 (C): CA 60.192 60.192 58.092 2.100 RESID 74 (C): CB 27.035 27.035 25.892 1.143 RESID 74 (C): H 8.010 8.010 8.242 -0.232 RESID 75 (L): N 120.476 120.476 118.231 2.245 RESID 75 (L): HA 4.546 4.546 4.499 0.047 RESID 75 (L): CA 53.987 53.987 53.975 0.012 RESID 75 (L): CB 41.083 41.083 42.277 -1.194 RESID 75 (L): H 7.629 7.629 7.397 0.232 RESID 76 (D): N 117.861 117.861 119.554 -1.693 RESID 76 (D): HA 4.466 4.466 4.486 -0.020 RESID 76 (D): CB 41.608 41.608 42.233 -0.625 RESID 76 (D): H 7.465 7.465 7.418 0.047 RESID 77 (Q): HA 5.368 5.368 4.899 0.469 RESID 77 (Q): CA 53.830 53.830 54.655 -0.825 RESID 77 (Q): CB 33.290 33.290 32.042 1.248 RESID 78 (I): N 123.134 123.134 125.631 -2.497 RESID 78 (I): HA 4.893 4.893 4.406 0.487 RESID 78 (I): CA 56.862 56.862 59.785 -2.923 RESID 78 (I): CB 42.611 42.611 41.359 1.252 RESID 78 (I): H 9.043 9.043 9.151 -0.108 RESID 79 (V): N 125.068 125.068 127.954 -2.886 RESID 79 (V): HA 4.911 4.911 5.361 -0.450 RESID 79 (V): CB 35.336 35.336 35.081 0.255 RESID 79 (V): H 8.911 8.911 7.973 0.938 RESID 80 (F): N 123.479 123.479 127.904 -4.425 RESID 80 (F): HA 5.574 5.574 5.271 0.303 RESID 80 (F): CA 53.684 53.684 55.981 -2.297 RESID 80 (F): CB 39.905 39.905 38.974 0.931 RESID 80 (F): H 8.628 8.628 9.673 -1.045 RESID 81 (P): HA 4.427 4.427 4.334 0.093 RESID 81 (P): CA 65.254 65.254 65.288 -0.034 RESID 81 (P): CB 32.319 32.319 31.554 0.765 RESID 82 (D): N 114.119 114.119 115.708 -1.589 RESID 82 (D): HA 4.484 4.484 4.756 -0.272 RESID 82 (D): CA 55.569 55.569 55.623 -0.054 RESID 82 (D): CB 41.625 41.625 41.924 -0.299 RESID 82 (D): H 8.692 8.692 8.526 0.166 RESID 83 (F): N 113.198 113.198 118.504 -5.306 RESID 83 (F): HA 4.618 4.618 4.747 -0.129 RESID 83 (F): CA 57.454 57.454 58.632 -1.178 RESID 83 (F): CB 41.445 41.445 40.853 0.591 RESID 83 (F): H 7.434 7.434 7.993 -0.559 RESID 84 (G): N 108.212 108.212 108.234 -0.022 RESID 84 (G): CA 46.552 46.552 45.678 0.873 RESID 84 (G): H 7.677 7.677 8.902 -1.225 RESID 85 (V): N 117.875 117.875 124.381 -6.506 RESID 85 (V): HA 4.270 4.270 4.227 0.043 RESID 85 (V): CA 61.664 61.664 63.316 -1.651 RESID 85 (V): CB 34.286 34.286 31.496 2.790 RESID 85 (V): H 7.075 7.075 7.858 -0.783 RESID 86 (H): N 129.355 129.355 124.092 5.263 RESID 86 (H): HA 5.204 5.204 5.760 -0.556 RESID 86 (H): CA 55.513 55.513 53.526 1.987 RESID 86 (H): CB 31.131 31.131 31.142 -0.011 RESID 86 (H): H 8.921 8.921 8.428 0.493 RESID 87 (A): N 126.717 126.717 127.671 -0.954 RESID 87 (A): HA 4.749 4.749 4.733 0.016 RESID 87 (A): CA 50.886 50.886 50.449 0.437 RESID 87 (A): CB 22.088 22.088 22.704 -0.616 RESID 87 (A): H 8.799 8.799 9.089 -0.290 RESID 88 (N): N 119.348 119.348 119.252 0.096 RESID 88 (N): HA 5.125 5.125 5.150 -0.025 RESID 88 (N): CA 51.796 51.796 52.504 -0.708 RESID 88 (N): CB 39.015 39.015 39.491 -0.476 RESID 88 (N): H 8.230 8.230 8.673 -0.443 RESID 89 (L): N 122.766 122.766 124.590 -1.824 RESID 89 (L): HA 4.440 4.440 5.040 -0.600 RESID 89 (L): CA 50.791 50.791 52.601 -1.810 RESID 89 (L): CB 42.662 42.662 41.935 0.727 RESID 89 (L): H 8.356 8.356 8.729 -0.373 RESID 90 (P): HA 4.434 4.434 4.545 -0.111 RESID 90 (P): CA 61.669 61.669 62.127 -0.459 RESID 91 (M): N 121.751 121.751 125.649 -3.898 RESID 91 (M): HA 4.144 4.144 4.099 0.045 RESID 91 (M): CA 55.460 55.460 55.292 0.168 RESID 91 (M): CB 30.951 30.951 32.322 -1.371 RESID 91 (M): H 8.709 8.709 8.596 0.113 RESID 92 (G): N 112.856 112.856 113.948 -1.092 RESID 92 (G): CA 46.265 46.265 44.998 1.267 RESID 92 (G): H 8.325 8.325 8.720 -0.395 RESID 93 (E): N 116.930 116.930 119.049 -2.119 RESID 93 (E): HA 4.747 4.747 4.631 0.116 RESID 93 (E): CA 54.151 54.151 54.306 -0.155 RESID 93 (E): CB 33.784 33.784 33.307 0.477 RESID 93 (E): H 7.331 7.331 7.966 -0.635 RESID 94 (E): N 119.837 119.837 119.608 0.229 RESID 94 (E): HA 5.103 5.103 5.291 -0.188 RESID 94 (E): CA 55.340 55.340 55.467 -0.127 RESID 94 (E): CB 31.196 31.196 31.615 -0.419 RESID 94 (E): H 8.418 8.418 8.689 -0.271 RESID 95 (Y): N 124.949 124.949 126.218 -1.269 RESID 95 (Y): HA 4.637 4.637 4.835 -0.198 RESID 95 (Y): CA 58.125 58.125 55.745 2.380 RESID 95 (Y): CB 43.144 43.144 40.617 2.527 RESID 95 (Y): H 9.059 9.059 9.283 -0.224 RESID 96 (V): N 128.075 128.075 128.572 -0.497 RESID 96 (V): HA 4.440 4.440 4.793 -0.353 RESID 96 (V): CA 61.772 61.772 60.488 1.284 RESID 96 (V): CB 32.805 32.805 33.468 -0.663 RESID 96 (V): H 7.795 7.795 8.929 -1.134 RESID 97 (V): N 129.541 129.541 129.518 0.023 RESID 97 (V): HA 3.917 3.917 4.071 -0.154 RESID 97 (V): CA 61.821 61.821 61.261 0.560 RESID 97 (V): CB 33.313 33.313 32.964 0.349 RESID 97 (V): H 9.110 9.110 8.921 0.189 RESID 98 (E): N 127.575 127.575 129.175 -1.600 RESID 98 (E): HA 5.237 5.237 4.800 0.437 RESID 98 (E): CA 54.576 54.576 56.080 -1.504 RESID 98 (E): CB 30.995 30.995 30.409 0.586 RESID 98 (E): H 8.166 8.166 8.678 -0.512 RESID 99 (I): N 118.374 118.374 122.207 -3.833 RESID 99 (I): HA 4.386 4.386 4.558 -0.172 RESID 99 (I): CA 59.143 59.143 58.822 0.322 RESID 99 (I): CB 43.580 43.580 41.837 1.743 RESID 99 (I): H 7.881 7.881 8.934 -1.053 RESID 100 (T): N 119.619 119.619 117.617 2.002 RESID 100 (T): HA 4.717 4.717 4.831 -0.114 RESID 100 (T): CA 58.983 58.983 59.198 -0.215 RESID 100 (T): CB 69.121 69.121 68.728 0.393 RESID 100 (T): H 8.885 8.885 8.390 0.495 RESID 101 (P): HA 4.620 4.620 4.700 -0.080 RESID 101 (P): CA 62.096 62.096 62.917 -0.821 RESID 101 (P): CB 32.296 32.296 31.621 0.675 RESID 102 (E): N 124.589 124.589 123.861 0.728 RESID 102 (E): HA 4.379 4.379 4.415 -0.036 RESID 102 (E): CA 56.649 56.649 56.509 0.140 RESID 102 (E): CB 30.740 30.740 30.141 0.599 RESID 102 (E): H 8.574 8.574 8.496 0.078 RESID 103 (Q): N 118.304 118.304 117.457 0.847 RESID 103 (Q): HA 4.662 4.662 4.463 0.199 RESID 103 (Q): CA 53.956 53.956 55.609 -1.653 RESID 103 (Q): CB 31.762 31.762 32.281 -0.519 RESID 103 (Q): H 8.518 8.518 7.519 0.999 RESID 104 (A): N 124.603 124.603 126.003 -1.400 RESID 104 (A): HA 4.195 4.195 4.617 -0.422 RESID 104 (A): CA 51.886 51.886 51.952 -0.065 RESID 104 (A): CB 19.377 19.377 19.270 0.107 RESID 104 (A): H 8.575 8.575 8.426 0.149 RESID 105 (G): N 108.486 108.486 111.769 -3.283 RESID 105 (G): CA 44.726 44.726 45.338 -0.612 RESID 105 (G): H 8.710 8.710 8.140 0.570 RESID 106 (E): N 118.462 118.462 120.646 -2.184 RESID 106 (E): HA 5.098 5.098 5.131 -0.033 RESID 106 (E): CA 54.382 54.382 55.869 -1.487 RESID 106 (E): CB 31.878 31.878 31.234 0.644 RESID 106 (E): H 7.620 7.620 8.300 -0.680 RESID 107 (F): N 123.388 123.388 124.785 -1.397 RESID 107 (F): HA 4.999 4.999 5.091 -0.092 RESID 107 (F): CA 56.623 56.623 56.911 -0.288 RESID 107 (F): CB 43.035 43.035 42.965 0.070 RESID 107 (F): H 9.381 9.381 9.506 -0.125 RESID 108 (S): N 117.621 117.621 115.230 2.391 RESID 108 (S): HA 5.137 5.137 5.271 -0.134 RESID 108 (S): CA 58.465 58.465 57.039 1.426 RESID 108 (S): CB 65.864 65.864 66.502 -0.638 RESID 108 (S): H 8.846 8.846 9.411 -0.565 RESID 109 (F): N 116.119 116.119 115.258 0.861 RESID 109 (F): HA 5.154 5.154 4.824 0.330 RESID 109 (F): CA 55.800 55.800 56.605 -0.805 RESID 109 (F): CB 39.858 39.858 40.698 -0.840 RESID 109 (F): H 7.646 7.646 8.277 -0.631 RESID 110 (A): N 121.615 121.615 122.138 -0.523 RESID 110 (A): HA 5.258 5.258 4.758 0.500 RESID 110 (A): CA 50.940 50.940 51.732 -0.792 RESID 110 (A): CB 24.724 24.724 22.488 2.236 RESID 110 (A): H 8.826 8.826 8.355 0.471 RESID 111 (C): N 114.162 114.162 118.818 -4.656 RESID 111 (C): HA 5.372 5.372 4.836 0.536 RESID 111 (C): CA 55.651 55.651 57.797 -2.146 RESID 111 (C): CB 33.551 33.551 29.300 4.251 RESID 111 (C): H 7.820 7.820 8.628 -0.808 RESID 112 (G): N 108.348 108.348 116.648 -8.300 RESID 112 (G): H 8.277 8.277 8.920 -0.643 RESID 117 (H): N 117.324 117.324 119.479 -2.155 RESID 117 (H): HA 4.540 4.540 4.765 -0.225 RESID 117 (H): CA 56.897 56.897 56.233 0.665 RESID 117 (H): CB 29.675 29.675 31.638 -1.963 RESID 117 (H): H 8.670 8.670 8.773 -0.103 RESID 118 (G): N 109.716 109.716 110.812 -1.096 RESID 118 (G): CA 43.143 43.143 44.606 -1.463 RESID 118 (G): H 8.350 8.350 8.051 0.299 RESID 119 (K): N 120.631 120.631 125.926 -5.295 RESID 119 (K): HA 4.949 4.949 5.054 -0.105 RESID 119 (K): CA 55.192 55.192 54.462 0.730 RESID 119 (K): CB 36.931 36.931 37.200 -0.269 RESID 119 (K): H 8.561 8.561 8.928 -0.367 RESID 120 (M): N 123.525 123.525 123.897 -0.372 RESID 120 (M): HA 5.565 5.565 5.336 0.229 RESID 120 (M): CA 53.142 53.142 54.846 -1.704 RESID 120 (M): CB 37.448 37.448 37.611 -0.162 RESID 120 (M): H 9.329 9.329 9.210 0.119 RESID 121 (I): N 127.707 127.707 126.964 0.743 RESID 121 (I): HA 4.890 4.890 5.011 -0.121 RESID 121 (I): CA 60.048 60.048 60.373 -0.325 RESID 121 (I): CB 39.806 39.806 40.262 -0.456 RESID 121 (I): H 9.471 9.471 9.335 0.136 RESID 122 (V): N 127.738 127.738 127.803 -0.065 RESID 122 (V): HA 4.994 4.994 4.812 0.182 RESID 122 (V): CA 60.618 60.618 61.734 -1.116 RESID 122 (V): CB 33.297 33.297 32.657 0.640 RESID 122 (V): H 9.350 9.350 8.972 0.378 N HA C CA CB H RESID 29 (G): -0.152 ----- ----- 0.198 ----- 0.698 RESID 30 (Q): 1.370 -0.114 ----- 0.175 -2.292 -0.486 RESID 31 (K): -1.390 0.468 ----- 0.044 -0.098 -0.049 RESID 32 (A): -6.101 -0.126 ----- 0.293 -1.047 -0.093 RESID 33 (Q): 1.164 0.034 ----- 0.076 0.154 0.393 RESID 34 (Q): 0.604 -0.095 ----- -0.283 -1.801 0.513 RESID 35 (K): 3.557 0.153 ----- 0.138 -1.179 -0.099 RESID 36 (N): -1.430 0.059 ----- 0.137 0.311 -0.100 RESID 37 (G): 2.737 ----- ----- -0.425 ----- 0.177 RESID 38 (Y): 0.533 -0.158 ----- 0.084 -1.028 -0.021 RESID 39 (Q): 0.305 0.413 ----- -1.507 -1.571 0.515 RESID 40 (E): 2.208 0.230 ----- -0.359 1.611 0.120 RESID 41 (I): 2.009 0.172 ----- -1.110 0.551 0.242 RESID 42 (R): -1.597 0.550 ----- -1.357 1.539 -0.687 RESID 43 (V): -1.098 0.092 ----- -0.800 1.345 0.187 RESID 44 (E): -1.502 0.445 ----- -0.805 1.602 0.154 RESID 45 (V): -2.196 0.237 ----- -0.608 -0.721 -0.389 RESID 46 (M): 3.487 -0.091 ----- 1.690 -0.784 0.164 RESID 47 (G): 10.930 ----- ----- 1.317 ----- 1.595 RESID 48 (G): -2.190 ----- ----- -0.843 ----- -0.812 RESID 49 (Y): 0.936 0.333 ----- -0.671 2.618 -0.102 RESID 50 (T): -1.889 0.405 ----- -6.292 3.612 0.248 RESID 51 (P): ----- 0.257 ----- 0.219 3.738 ----- RESID 52 (E): -6.654 0.420 ----- -3.262 0.367 -0.088 RESID 53 (L): 6.934 -0.031 ----- 1.799 0.123 0.138 RESID 54 (I): 0.980 -0.118 ----- -0.098 2.925 -0.422 RESID 55 (V): -3.669 0.212 ----- -0.932 0.785 -0.338 RESID 56 (L): 2.185 -0.139 ----- -0.547 -0.404 0.429 RESID 57 (K): 3.042 0.389 ----- -0.505 -0.031 1.264 RESID 58 (K): 3.870 -0.834 ----- 2.224 -0.905 0.618 RESID 59 (S): -4.496 -0.001 ----- 1.177 -1.677 -0.126 RESID 60 (V): 2.134 -0.131 ----- 0.630 -0.878 -0.529 RESID 61 (P): ----- -0.169 ----- 1.678 1.131 ----- RESID 62 (A): -1.670 0.186 ----- -0.483 -0.271 0.145 RESID 63 (R): 0.701 -0.990 ----- 1.470 -1.399 -0.236 RESID 64 (I): 0.707 0.019 ----- 1.736 0.391 0.167 RESID 65 (V): -0.980 -0.024 ----- -0.457 1.700 -0.064 RESID 66 (F): -2.482 0.088 ----- 0.895 1.677 0.318 RESID 67 (D): -1.635 -0.138 ----- -0.860 -0.252 -0.229 RESID 68 (R): -3.872 0.366 ----- 1.381 1.006 0.331 RESID 69 (K): 1.419 0.336 ----- -1.992 1.593 -0.316 RESID 70 (D): 0.061 0.107 ----- -1.544 2.312 -1.130 RESID 71 (P): ----- 0.066 ----- 1.091 ----- ----- RESID 72 (S): 2.964 -0.039 ----- -0.090 0.755 0.908 RESID 73 (P): ----- -0.115 ----- -0.857 ----- ----- RESID 74 (C): 1.158 -0.130 ----- 2.100 1.143 -0.232 RESID 75 (L): 2.245 0.047 ----- 0.012 -1.194 0.232 RESID 76 (D): -1.693 -0.020 ----- ----- -0.625 0.047 RESID 77 (Q): ----- 0.469 ----- -0.825 1.248 ----- RESID 78 (I): -2.497 0.487 ----- -2.923 1.252 -0.108 RESID 79 (V): -2.886 -0.450 ----- ----- 0.255 0.938 RESID 80 (F): -4.425 0.303 ----- -2.297 0.931 -1.045 RESID 81 (P): ----- 0.093 ----- -0.034 0.765 ----- RESID 82 (D): -1.589 -0.272 ----- -0.054 -0.299 0.166 RESID 83 (F): -5.306 -0.129 ----- -1.178 0.591 -0.559 RESID 84 (G): -0.022 ----- ----- 0.873 ----- -1.225 RESID 85 (V): -6.506 0.043 ----- -1.651 2.790 -0.783 RESID 86 (H): 5.263 -0.556 ----- 1.987 -0.011 0.493 RESID 87 (A): -0.954 0.016 ----- 0.437 -0.616 -0.290 RESID 88 (N): 0.096 -0.025 ----- -0.708 -0.476 -0.443 RESID 89 (L): -1.824 -0.600 ----- -1.810 0.727 -0.373 RESID 90 (P): ----- -0.111 ----- -0.459 ----- ----- RESID 91 (M): -3.898 0.045 ----- 0.168 -1.371 0.113 RESID 92 (G): -1.092 ----- ----- 1.267 ----- -0.395 RESID 93 (E): -2.119 0.116 ----- -0.155 0.477 -0.635 RESID 94 (E): 0.229 -0.188 ----- -0.127 -0.419 -0.271 RESID 95 (Y): -1.269 -0.198 ----- 2.380 2.527 -0.224 RESID 96 (V): -0.497 -0.353 ----- 1.284 -0.663 -1.134 RESID 97 (V): 0.023 -0.154 ----- 0.560 0.349 0.189 RESID 98 (E): -1.600 0.437 ----- -1.504 0.586 -0.512 RESID 99 (I): -3.833 -0.172 ----- 0.322 1.743 -1.053 RESID 100 (T): 2.002 -0.114 ----- -0.215 0.393 0.495 RESID 101 (P): ----- -0.080 ----- -0.821 0.675 ----- RESID 102 (E): 0.728 -0.036 ----- 0.140 0.599 0.078 RESID 103 (Q): 0.847 0.199 ----- -1.653 -0.519 0.999 RESID 104 (A): -1.400 -0.422 ----- -0.065 0.107 0.149 RESID 105 (G): -3.283 ----- ----- -0.612 ----- 0.570 RESID 106 (E): -2.184 -0.033 ----- -1.487 0.644 -0.680 RESID 107 (F): -1.397 -0.092 ----- -0.288 0.070 -0.125 RESID 108 (S): 2.391 -0.134 ----- 1.426 -0.638 -0.565 RESID 109 (F): 0.861 0.330 ----- -0.805 -0.840 -0.631 RESID 110 (A): -0.523 0.500 ----- -0.792 2.236 0.471 RESID 111 (C): -4.656 0.536 ----- -2.146 4.251 -0.808 RESID 112 (G): -8.300 ----- ----- ----- ----- -0.643 RESID 117 (H): -2.155 -0.225 ----- 0.665 -1.963 -0.103 RESID 118 (G): -1.096 ----- ----- -1.463 ----- 0.299 RESID 119 (K): -5.295 -0.105 ----- 0.730 -0.269 -0.367 RESID 120 (M): -0.372 0.229 ----- -1.704 -0.162 0.119 RESID 121 (I): 0.743 -0.121 ----- -0.325 -0.456 0.136 RESID 122 (V): -0.065 0.182 ----- -1.116 0.640 0.378 DATA CS_STAT_INFO N RMS: 3.048 ppm Count: 83 Average Difference: 0.564 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 97 Average Difference: -0.042 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.357 ppm Count: 87 Average Difference: 0.243 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 78 Average Difference: -0.384 +/- 1.351 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 83 Average Difference: 0.047 +/- 0.540 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 28 (M): N 119.966 119.966 115.655 4.311 RESID 28 (M): H 8.438 8.438 7.922 0.516 RESID 29 (G): N 109.326 109.326 105.150 4.176 RESID 29 (G): CA 44.803 44.803 44.713 0.090 RESID 29 (G): H 8.343 8.343 8.137 0.206 RESID 30 (Q): N 121.171 121.171 121.853 -0.682 RESID 30 (Q): HA 4.548 4.548 4.658 -0.110 RESID 30 (Q): CA 54.981 54.981 54.884 0.097 RESID 30 (Q): CB 30.824 30.824 32.281 -1.457 RESID 30 (Q): H 8.174 8.174 9.021 -0.847 RESID 31 (K): N 125.160 125.160 126.079 -0.919 RESID 31 (K): HA 4.829 4.829 4.341 0.488 RESID 31 (K): CA 55.952 55.952 56.014 -0.062 RESID 31 (K): CB 33.322 33.322 33.461 -0.139 RESID 31 (K): H 8.713 8.713 8.799 -0.086 RESID 32 (A): N 123.842 123.842 129.248 -5.406 RESID 32 (A): HA 4.125 4.125 4.256 -0.131 RESID 32 (A): CA 52.301 52.301 51.933 0.368 RESID 32 (A): CB 18.956 18.956 20.095 -1.139 RESID 32 (A): H 8.152 8.152 8.128 0.024 RESID 33 (Q): N 121.807 121.807 120.578 1.229 RESID 33 (Q): HA 4.380 4.380 4.309 0.071 RESID 33 (Q): CA 55.299 55.299 55.361 -0.062 RESID 33 (Q): CB 29.835 29.835 29.658 0.177 RESID 33 (Q): H 8.808 8.808 8.485 0.323 RESID 34 (Q): N 124.320 124.320 123.786 0.534 RESID 34 (Q): HA 4.212 4.212 4.326 -0.114 RESID 34 (Q): CA 55.368 55.368 55.466 -0.098 RESID 34 (Q): CB 27.615 27.615 29.421 -1.806 RESID 34 (Q): H 9.025 9.025 8.503 0.522 RESID 35 (K): N 126.662 126.662 123.582 3.080 RESID 35 (K): HA 4.441 4.441 4.260 0.181 RESID 35 (K): CA 54.126 54.126 54.331 -0.205 RESID 35 (K): CB 31.475 31.475 32.812 -1.337 RESID 35 (K): H 8.479 8.479 8.581 -0.102 RESID 36 (N): N 118.026 118.026 118.607 -0.581 RESID 36 (N): HA 4.611 4.611 4.526 0.085 RESID 36 (N): CA 53.478 53.478 53.628 -0.150 RESID 36 (N): CB 36.839 36.839 37.264 -0.425 RESID 36 (N): H 8.062 8.062 8.178 -0.116 RESID 37 (G): N 111.719 111.719 108.591 3.128 RESID 37 (G): CA 45.230 45.230 45.524 -0.294 RESID 37 (G): H 8.285 8.285 8.185 0.100 RESID 38 (Y): N 114.733 114.733 114.329 0.404 RESID 38 (Y): HA 5.107 5.107 5.287 -0.180 RESID 38 (Y): CA 55.398 55.398 55.164 0.234 RESID 38 (Y): CB 39.246 39.246 40.261 -1.014 RESID 38 (Y): H 7.158 7.158 7.184 -0.026 RESID 39 (Q): N 117.964 117.964 117.635 0.329 RESID 39 (Q): HA 5.472 5.472 5.092 0.380 RESID 39 (Q): CA 52.396 52.396 53.849 -1.453 RESID 39 (Q): CB 30.812 30.812 32.395 -1.583 RESID 39 (Q): H 9.401 9.401 8.944 0.457 RESID 40 (E): N 123.527 123.527 121.150 2.377 RESID 40 (E): HA 5.809 5.809 5.583 0.226 RESID 40 (E): CA 54.574 54.574 54.780 -0.206 RESID 40 (E): CB 35.999 35.999 34.437 1.562 RESID 40 (E): H 9.027 9.027 8.917 0.110 RESID 41 (I): N 124.884 124.884 122.679 2.205 RESID 41 (I): HA 4.686 4.686 4.512 0.174 RESID 41 (I): CA 59.126 59.126 60.342 -1.216 RESID 41 (I): CB 42.658 42.658 42.064 0.594 RESID 41 (I): H 8.503 8.503 8.237 0.266 RESID 42 (R): N 127.316 127.316 129.324 -2.008 RESID 42 (R): HA 5.136 5.136 4.522 0.614 RESID 42 (R): CA 54.461 54.461 55.829 -1.368 RESID 42 (R): CB 32.141 32.141 30.351 1.790 RESID 42 (R): H 7.942 7.942 8.669 -0.727 RESID 43 (V): N 126.060 126.060 128.619 -2.559 RESID 43 (V): HA 4.357 4.357 4.148 0.209 RESID 43 (V): CA 61.020 61.020 61.735 -0.715 RESID 43 (V): CB 34.375 34.375 32.156 2.219 RESID 43 (V): H 9.158 9.158 8.948 0.210 RESID 44 (E): N 127.592 127.592 129.311 -1.719 RESID 44 (E): HA 4.782 4.782 4.326 0.456 RESID 44 (E): CA 55.944 55.944 56.673 -0.729 RESID 44 (E): CB 31.779 31.779 30.163 1.615 RESID 44 (E): H 9.086 9.086 8.922 0.164 RESID 45 (V): N 126.323 126.323 128.418 -2.095 RESID 45 (V): HA 4.910 4.910 4.709 0.201 RESID 45 (V): CA 61.122 61.122 61.641 -0.519 RESID 45 (V): CB 31.501 31.501 32.342 -0.841 RESID 45 (V): H 8.617 8.617 8.974 -0.357 RESID 46 (M): N 127.658 127.658 124.407 3.251 RESID 46 (M): HA 4.755 4.755 4.850 -0.095 RESID 46 (M): CA 55.999 55.999 54.300 1.699 RESID 46 (M): CB 32.530 32.530 33.106 -0.576 RESID 46 (M): H 8.319 8.319 8.017 0.302 RESID 47 (G): N 119.231 119.231 106.471 12.760 RESID 47 (G): CA 46.863 46.863 45.145 1.718 RESID 47 (G): H 10.065 10.065 8.671 1.394 RESID 48 (G): N 102.924 102.924 105.801 -2.877 RESID 48 (G): CA 43.176 43.176 44.513 -1.337 RESID 48 (G): H 6.639 6.639 7.530 -0.891 RESID 49 (Y): N 120.115 120.115 118.211 1.904 RESID 49 (Y): HA 5.267 5.267 4.925 0.342 RESID 49 (Y): CA 56.991 56.991 57.370 -0.379 RESID 49 (Y): CB 40.490 40.490 38.593 1.897 RESID 49 (Y): H 8.364 8.364 8.253 0.111 RESID 50 (T): N 117.545 117.545 119.377 -1.832 RESID 50 (T): HA 4.742 4.742 4.299 0.443 RESID 50 (T): CA 59.224 59.224 65.756 -6.532 RESID 50 (T): CB 71.576 71.576 67.779 3.797 RESID 50 (T): H 8.574 8.574 8.418 0.156 RESID 51 (P): HA 4.928 4.928 4.782 0.146 RESID 51 (P): CA 63.206 63.206 62.796 0.410 RESID 51 (P): CB 34.946 34.946 31.592 3.354 RESID 52 (E): N 114.661 114.661 121.964 -7.303 RESID 52 (E): HA 4.468 4.468 4.078 0.390 RESID 52 (E): CA 55.828 55.828 58.972 -3.144 RESID 52 (E): CB 30.239 30.239 29.895 0.344 RESID 52 (E): H 8.351 8.351 8.470 -0.119 RESID 53 (L): N 123.273 123.273 116.348 6.925 RESID 53 (L): HA 5.504 5.504 5.484 0.020 RESID 53 (L): CA 54.005 54.005 52.803 1.202 RESID 53 (L): CB 44.276 44.276 44.044 0.232 RESID 53 (L): H 7.476 7.476 7.537 -0.061 RESID 54 (I): N 121.159 121.159 120.378 0.781 RESID 54 (I): HA 5.238 5.238 5.325 -0.087 RESID 54 (I): CA 59.006 59.006 59.148 -0.142 RESID 54 (I): CB 41.979 41.979 39.391 2.588 RESID 54 (I): H 8.732 8.732 9.198 -0.466 RESID 55 (V): N 123.295 123.295 126.611 -3.316 RESID 55 (V): HA 5.138 5.138 5.012 0.126 RESID 55 (V): CA 61.216 61.216 60.916 0.300 RESID 55 (V): CB 33.376 33.376 31.711 1.665 RESID 55 (V): H 8.456 8.456 8.736 -0.280 RESID 56 (L): N 129.681 129.681 127.750 1.931 RESID 56 (L): HA 4.637 4.637 4.884 -0.247 RESID 56 (L): CA 53.044 53.044 53.133 -0.089 RESID 56 (L): CB 45.712 45.712 46.347 -0.635 RESID 56 (L): H 9.646 9.646 9.185 0.461 RESID 57 (K): N 121.874 121.874 119.207 2.667 RESID 57 (K): HA 4.815 4.815 4.591 0.224 RESID 57 (K): CA 55.095 55.095 55.427 -0.332 RESID 57 (K): CB 33.701 33.701 34.332 -0.631 RESID 57 (K): H 9.619 9.619 8.340 1.279 RESID 58 (K): N 124.865 124.865 121.500 3.365 RESID 58 (K): HA 3.714 3.714 4.553 -0.839 RESID 58 (K): CA 57.532 57.532 55.720 1.812 RESID 58 (K): CB 33.246 33.246 33.805 -0.559 RESID 58 (K): H 8.793 8.793 7.923 0.870 RESID 59 (S): N 113.482 113.482 117.803 -4.321 RESID 59 (S): HA 4.084 4.084 4.082 0.002 RESID 59 (S): CA 61.005 61.005 59.807 1.198 RESID 59 (S): CB 60.917 60.917 62.610 -1.693 RESID 59 (S): H 8.946 8.946 9.053 -0.107 RESID 60 (V): N 123.081 123.081 121.012 2.069 RESID 60 (V): HA 4.448 4.448 4.576 -0.128 RESID 60 (V): CA 59.101 59.101 58.488 0.613 RESID 60 (V): CB 33.818 33.818 34.739 -0.921 RESID 60 (V): H 6.974 6.974 7.471 -0.497 RESID 61 (P): HA 4.405 4.405 4.573 -0.168 RESID 61 (P): CA 64.752 64.752 63.033 1.719 RESID 61 (P): CB 32.273 32.273 31.191 1.082 RESID 62 (A): N 124.881 124.881 126.479 -1.598 RESID 62 (A): HA 5.452 5.452 5.271 0.181 RESID 62 (A): CA 49.746 49.746 50.236 -0.490 RESID 62 (A): CB 22.483 22.483 22.750 -0.268 RESID 62 (A): H 9.244 9.244 9.153 0.091 RESID 63 (R): N 122.869 122.869 122.381 0.488 RESID 63 (R): HA 4.498 4.498 5.433 -0.935 RESID 63 (R): CA 55.022 55.022 53.547 1.475 RESID 63 (R): CB 31.637 31.637 32.837 -1.200 RESID 63 (R): H 8.858 8.858 9.031 -0.173 RESID 64 (I): N 125.797 125.797 125.267 0.530 RESID 64 (I): HA 4.367 4.367 4.304 0.063 RESID 64 (I): CA 60.028 60.028 58.463 1.565 RESID 64 (I): CB 37.499 37.499 37.100 0.399 RESID 64 (I): H 9.033 9.033 8.849 0.184 RESID 65 (V): N 127.998 127.998 128.824 -0.826 RESID 65 (V): HA 4.122 4.122 4.180 -0.058 RESID 65 (V): CA 61.697 61.697 61.867 -0.170 RESID 65 (V): CB 32.480 32.480 30.901 1.579 RESID 65 (V): H 8.800 8.800 8.823 -0.023 RESID 66 (F): N 126.431 126.431 128.692 -2.261 RESID 66 (F): HA 5.190 5.190 5.169 0.021 RESID 66 (F): CA 58.012 58.012 56.911 1.101 RESID 66 (F): CB 41.731 41.731 40.157 1.574 RESID 66 (F): H 9.536 9.536 9.400 0.136 RESID 67 (D): N 123.469 123.469 125.174 -1.705 RESID 67 (D): HA 4.986 4.986 5.092 -0.106 RESID 67 (D): CA 52.158 52.158 53.078 -0.920 RESID 67 (D): CB 42.083 42.083 42.050 0.034 RESID 67 (D): H 8.806 8.806 8.929 -0.123 RESID 68 (R): N 124.864 124.864 128.554 -3.690 RESID 68 (R): HA 4.760 4.760 4.340 0.420 RESID 68 (R): CA 58.018 58.018 56.850 1.168 RESID 68 (R): CB 30.605 30.605 29.640 0.965 RESID 68 (R): H 8.598 8.598 8.257 0.341 RESID 69 (K): N 126.910 126.910 125.646 1.264 RESID 69 (K): HA 4.662 4.662 4.380 0.282 RESID 69 (K): CA 55.222 55.222 56.629 -1.407 RESID 69 (K): CB 34.788 34.788 33.496 1.292 RESID 69 (K): H 8.348 8.348 8.737 -0.389 RESID 70 (D): N 119.420 119.420 119.706 -0.286 RESID 70 (D): HA 5.085 5.085 4.950 0.135 RESID 70 (D): CA 49.872 49.872 50.980 -1.107 RESID 70 (D): CB 45.194 45.194 42.946 2.248 RESID 70 (D): H 6.675 6.675 7.840 -1.165 RESID 71 (P): HA 4.589 4.589 4.548 0.041 RESID 71 (P): CA 63.781 63.781 62.409 1.372 RESID 72 (S): N 121.578 121.578 118.044 3.534 RESID 72 (S): HA 4.462 4.462 4.512 -0.050 RESID 72 (S): CA 57.029 57.029 56.985 0.044 RESID 72 (S): CB 63.781 63.781 63.747 0.034 RESID 72 (S): H 8.624 8.624 7.599 1.025 RESID 73 (P): HA 4.348 4.348 4.300 0.048 RESID 73 (P): CA 64.297 64.297 64.798 -0.501 RESID 74 (C): N 114.456 114.456 113.056 1.400 RESID 74 (C): HA 4.320 4.320 4.372 -0.052 RESID 74 (C): CA 60.192 60.192 58.822 1.370 RESID 74 (C): CB 27.035 27.035 26.782 0.253 RESID 74 (C): H 8.010 8.010 8.012 -0.002 RESID 75 (L): N 120.476 120.476 118.178 2.298 RESID 75 (L): HA 4.546 4.546 4.457 0.089 RESID 75 (L): CA 53.987 53.987 53.985 0.002 RESID 75 (L): CB 41.083 41.083 42.570 -1.487 RESID 75 (L): H 7.629 7.629 7.409 0.220 RESID 76 (D): N 117.861 117.861 118.920 -1.059 RESID 76 (D): HA 4.466 4.466 4.394 0.072 RESID 76 (D): CB 41.608 41.608 42.144 -0.536 RESID 76 (D): H 7.465 7.465 7.450 0.015 RESID 77 (Q): HA 5.368 5.368 4.584 0.784 RESID 77 (Q): CA 53.830 53.830 54.599 -0.769 RESID 77 (Q): CB 33.290 33.290 33.383 -0.093 RESID 78 (I): N 123.134 123.134 120.427 2.707 RESID 78 (I): HA 4.893 4.893 4.402 0.491 RESID 78 (I): CA 56.862 56.862 60.227 -3.365 RESID 78 (I): CB 42.611 42.611 41.788 0.823 RESID 78 (I): H 9.043 9.043 8.887 0.156 RESID 79 (V): N 125.068 125.068 128.404 -3.336 RESID 79 (V): HA 4.911 4.911 5.370 -0.459 RESID 79 (V): CB 35.336 35.336 35.023 0.313 RESID 79 (V): H 8.911 8.911 8.015 0.896 RESID 80 (F): N 123.479 123.479 128.145 -4.666 RESID 80 (F): HA 5.574 5.574 5.288 0.286 RESID 80 (F): CA 53.684 53.684 55.829 -2.145 RESID 80 (F): CB 39.905 39.905 39.396 0.509 RESID 80 (F): H 8.628 8.628 9.587 -0.959 RESID 81 (P): HA 4.427 4.427 4.419 0.008 RESID 81 (P): CA 65.254 65.254 65.137 0.117 RESID 81 (P): CB 32.319 32.319 31.572 0.747 RESID 82 (D): N 114.119 114.119 116.788 -2.669 RESID 82 (D): HA 4.484 4.484 4.772 -0.288 RESID 82 (D): CA 55.569 55.569 55.482 0.087 RESID 82 (D): CB 41.625 41.625 41.843 -0.218 RESID 82 (D): H 8.692 8.692 8.617 0.075 RESID 83 (F): N 113.198 113.198 118.683 -5.485 RESID 83 (F): HA 4.618 4.618 4.737 -0.119 RESID 83 (F): CA 57.454 57.454 58.721 -1.268 RESID 83 (F): CB 41.445 41.445 40.940 0.506 RESID 83 (F): H 7.434 7.434 7.842 -0.408 RESID 84 (G): N 108.212 108.212 109.099 -0.887 RESID 84 (G): CA 46.552 46.552 45.506 1.046 RESID 84 (G): H 7.677 7.677 8.670 -0.993 RESID 85 (V): N 117.875 117.875 122.754 -4.879 RESID 85 (V): HA 4.270 4.270 4.131 0.139 RESID 85 (V): CA 61.664 61.664 61.780 -0.116 RESID 85 (V): CB 34.286 34.286 32.562 1.724 RESID 85 (V): H 7.075 7.075 7.473 -0.398 RESID 86 (H): N 129.355 129.355 124.330 5.025 RESID 86 (H): HA 5.204 5.204 5.575 -0.371 RESID 86 (H): CA 55.513 55.513 53.347 2.166 RESID 86 (H): CB 31.131 31.131 30.438 0.693 RESID 86 (H): H 8.921 8.921 8.356 0.565 RESID 87 (A): N 126.717 126.717 127.974 -1.257 RESID 87 (A): HA 4.749 4.749 4.795 -0.046 RESID 87 (A): CA 50.886 50.886 50.252 0.634 RESID 87 (A): CB 22.088 22.088 22.935 -0.847 RESID 87 (A): H 8.799 8.799 9.152 -0.353 RESID 88 (N): N 119.348 119.348 118.109 1.239 RESID 88 (N): HA 5.125 5.125 4.755 0.370 RESID 88 (N): CA 51.796 51.796 52.333 -0.537 RESID 88 (N): CB 39.015 39.015 40.187 -1.171 RESID 88 (N): H 8.230 8.230 8.309 -0.079 RESID 89 (L): N 122.766 122.766 122.928 -0.162 RESID 89 (L): HA 4.440 4.440 4.733 -0.293 RESID 89 (L): CA 50.791 50.791 51.777 -0.986 RESID 89 (L): CB 42.662 42.662 42.591 0.071 RESID 89 (L): H 8.356 8.356 8.509 -0.153 RESID 90 (P): HA 4.434 4.434 4.603 -0.169 RESID 90 (P): CA 61.669 61.669 62.291 -0.622 RESID 91 (M): N 121.751 121.751 125.499 -3.748 RESID 91 (M): HA 4.144 4.144 4.087 0.057 RESID 91 (M): CA 55.460 55.460 55.332 0.128 RESID 91 (M): CB 30.951 30.951 32.293 -1.342 RESID 91 (M): H 8.709 8.709 8.591 0.118 RESID 92 (G): N 112.856 112.856 113.959 -1.103 RESID 92 (G): CA 46.265 46.265 44.993 1.272 RESID 92 (G): H 8.325 8.325 8.749 -0.424 RESID 93 (E): N 116.930 116.930 119.116 -2.186 RESID 93 (E): HA 4.747 4.747 4.655 0.092 RESID 93 (E): CA 54.151 54.151 54.310 -0.159 RESID 93 (E): CB 33.784 33.784 33.378 0.406 RESID 93 (E): H 7.331 7.331 7.982 -0.651 RESID 94 (E): N 119.837 119.837 119.428 0.409 RESID 94 (E): HA 5.103 5.103 5.260 -0.157 RESID 94 (E): CA 55.340 55.340 55.454 -0.114 RESID 94 (E): CB 31.196 31.196 31.418 -0.222 RESID 94 (E): H 8.418 8.418 8.662 -0.244 RESID 95 (Y): N 124.949 124.949 126.313 -1.364 RESID 95 (Y): HA 4.637 4.637 4.806 -0.169 RESID 95 (Y): CA 58.125 58.125 57.355 0.770 RESID 95 (Y): CB 43.144 43.144 41.713 1.431 RESID 95 (Y): H 9.059 9.059 9.248 -0.189 RESID 96 (V): N 128.075 128.075 126.600 1.475 RESID 96 (V): HA 4.440 4.440 4.904 -0.464 RESID 96 (V): CA 61.772 61.772 60.253 1.519 RESID 96 (V): CB 32.805 32.805 34.026 -1.221 RESID 96 (V): H 7.795 7.795 8.263 -0.468 RESID 97 (V): N 129.541 129.541 129.636 -0.095 RESID 97 (V): HA 3.917 3.917 4.261 -0.344 RESID 97 (V): CA 61.821 61.821 61.468 0.353 RESID 97 (V): CB 33.313 33.313 33.099 0.214 RESID 97 (V): H 9.110 9.110 8.931 0.179 RESID 98 (E): N 127.575 127.575 129.143 -1.568 RESID 98 (E): HA 5.237 5.237 4.763 0.473 RESID 98 (E): CA 54.576 54.576 56.221 -1.645 RESID 98 (E): CB 30.995 30.995 30.286 0.709 RESID 98 (E): H 8.166 8.166 8.726 -0.560 RESID 99 (I): N 118.374 118.374 122.242 -3.868 RESID 99 (I): HA 4.386 4.386 4.524 -0.138 RESID 99 (I): CA 59.143 59.143 58.803 0.340 RESID 99 (I): CB 43.580 43.580 41.845 1.735 RESID 99 (I): H 7.881 7.881 8.930 -1.049 RESID 100 (T): N 119.619 119.619 117.635 1.984 RESID 100 (T): HA 4.717 4.717 4.823 -0.106 RESID 100 (T): CA 58.983 58.983 59.176 -0.193 RESID 100 (T): CB 69.121 69.121 68.754 0.367 RESID 100 (T): H 8.885 8.885 8.348 0.537 RESID 101 (P): HA 4.620 4.620 4.712 -0.092 RESID 101 (P): CA 62.096 62.096 62.959 -0.863 RESID 101 (P): CB 32.296 32.296 31.720 0.577 RESID 102 (E): N 124.589 124.589 124.420 0.169 RESID 102 (E): HA 4.379 4.379 4.372 0.007 RESID 102 (E): CA 56.649 56.649 57.320 -0.671 RESID 102 (E): CB 30.740 30.740 30.480 0.260 RESID 102 (E): H 8.574 8.574 8.326 0.248 RESID 103 (Q): N 118.304 118.304 117.281 1.023 RESID 103 (Q): HA 4.662 4.662 4.576 0.086 RESID 103 (Q): CA 53.956 53.956 55.009 -1.053 RESID 103 (Q): CB 31.762 31.762 32.051 -0.289 RESID 103 (Q): H 8.518 8.518 7.713 0.805 RESID 104 (A): N 124.603 124.603 126.197 -1.594 RESID 104 (A): HA 4.195 4.195 4.572 -0.377 RESID 104 (A): CA 51.886 51.886 52.129 -0.243 RESID 104 (A): CB 19.377 19.377 19.320 0.057 RESID 104 (A): H 8.575 8.575 8.494 0.081 RESID 105 (G): N 108.486 108.486 111.953 -3.467 RESID 105 (G): CA 44.726 44.726 45.326 -0.600 RESID 105 (G): H 8.710 8.710 8.131 0.579 RESID 106 (E): N 118.462 118.462 120.591 -2.129 RESID 106 (E): HA 5.098 5.098 5.200 -0.102 RESID 106 (E): CA 54.382 54.382 55.947 -1.565 RESID 106 (E): CB 31.878 31.878 31.347 0.531 RESID 106 (E): H 7.620 7.620 8.313 -0.693 RESID 107 (F): N 123.388 123.388 124.224 -0.836 RESID 107 (F): HA 4.999 4.999 5.117 -0.118 RESID 107 (F): CA 56.623 56.623 56.901 -0.278 RESID 107 (F): CB 43.035 43.035 43.230 -0.195 RESID 107 (F): H 9.381 9.381 9.521 -0.140 RESID 108 (S): N 117.621 117.621 114.775 2.846 RESID 108 (S): HA 5.137 5.137 5.135 0.002 RESID 108 (S): CA 58.465 58.465 57.742 0.723 RESID 108 (S): CB 65.864 65.864 66.425 -0.561 RESID 108 (S): H 8.846 8.846 9.091 -0.245 RESID 109 (F): N 116.119 116.119 114.779 1.340 RESID 109 (F): HA 5.154 5.154 4.830 0.324 RESID 109 (F): CA 55.800 55.800 56.545 -0.746 RESID 109 (F): CB 39.858 39.858 40.877 -1.019 RESID 109 (F): H 7.646 7.646 8.303 -0.657 RESID 110 (A): N 121.615 121.615 123.323 -1.708 RESID 110 (A): HA 5.258 5.258 4.834 0.424 RESID 110 (A): CA 50.940 50.940 51.529 -0.589 RESID 110 (A): CB 24.724 24.724 22.025 2.699 RESID 110 (A): H 8.826 8.826 7.960 0.866 RESID 111 (C): N 114.162 114.162 118.615 -4.453 RESID 111 (C): HA 5.372 5.372 4.673 0.699 RESID 111 (C): CA 55.651 55.651 58.657 -3.006 RESID 111 (C): CB 33.551 33.551 29.220 4.331 RESID 111 (C): H 7.820 7.820 8.772 -0.952 RESID 112 (G): N 108.348 108.348 114.901 -6.553 RESID 112 (G): H 8.277 8.277 8.317 -0.040 RESID 117 (H): N 117.324 117.324 122.844 -5.520 RESID 117 (H): HA 4.540 4.540 4.893 -0.353 RESID 117 (H): CA 56.897 56.897 56.132 0.765 RESID 117 (H): CB 29.675 29.675 33.512 -3.837 RESID 117 (H): H 8.670 8.670 8.438 0.232 RESID 118 (G): N 109.716 109.716 110.032 -0.316 RESID 118 (G): CA 43.143 43.143 44.004 -0.861 RESID 118 (G): H 8.350 8.350 8.557 -0.207 RESID 119 (K): N 120.631 120.631 122.146 -1.515 RESID 119 (K): HA 4.949 4.949 5.042 -0.093 RESID 119 (K): CA 55.192 55.192 54.783 0.409 RESID 119 (K): CB 36.931 36.931 37.277 -0.346 RESID 119 (K): H 8.561 8.561 8.883 -0.322 RESID 120 (M): N 123.525 123.525 122.886 0.639 RESID 120 (M): HA 5.565 5.565 5.379 0.186 RESID 120 (M): CA 53.142 53.142 54.637 -1.495 RESID 120 (M): CB 37.448 37.448 37.754 -0.306 RESID 120 (M): H 9.329 9.329 9.253 0.076 RESID 121 (I): N 127.707 127.707 125.884 1.823 RESID 121 (I): HA 4.890 4.890 5.070 -0.180 RESID 121 (I): CA 60.048 60.048 60.382 -0.334 RESID 121 (I): CB 39.806 39.806 40.629 -0.823 RESID 121 (I): H 9.471 9.471 9.328 0.143 RESID 122 (V): N 127.738 127.738 128.004 -0.266 RESID 122 (V): HA 4.994 4.994 4.860 0.134 RESID 122 (V): CA 60.618 60.618 61.356 -0.738 RESID 122 (V): CB 33.297 33.297 32.934 0.363 RESID 122 (V): H 9.350 9.350 9.100 0.250 N HA C CA CB H RESID 29 (G): 4.176 ----- ----- 0.090 ----- 0.206 RESID 30 (Q): -0.682 -0.110 ----- 0.097 -1.457 -0.847 RESID 31 (K): -0.919 0.488 ----- -0.062 -0.139 -0.086 RESID 32 (A): -5.406 -0.131 ----- 0.368 -1.139 0.024 RESID 33 (Q): 1.229 0.071 ----- -0.062 0.177 0.323 RESID 34 (Q): 0.534 -0.114 ----- -0.098 -1.806 0.522 RESID 35 (K): 3.080 0.181 ----- -0.205 -1.337 -0.102 RESID 36 (N): -0.581 0.085 ----- -0.150 -0.425 -0.116 RESID 37 (G): 3.128 ----- ----- -0.294 ----- 0.100 RESID 38 (Y): 0.404 -0.180 ----- 0.234 -1.014 -0.026 RESID 39 (Q): 0.329 0.380 ----- -1.453 -1.583 0.457 RESID 40 (E): 2.377 0.226 ----- -0.206 1.562 0.110 RESID 41 (I): 2.205 0.174 ----- -1.216 0.594 0.266 RESID 42 (R): -2.008 0.614 ----- -1.368 1.790 -0.727 RESID 43 (V): -2.559 0.209 ----- -0.715 2.219 0.210 RESID 44 (E): -1.719 0.456 ----- -0.729 1.615 0.164 RESID 45 (V): -2.095 0.201 ----- -0.519 -0.841 -0.357 RESID 46 (M): 3.251 -0.095 ----- 1.699 -0.576 0.302 RESID 47 (G): 12.760 ----- ----- 1.718 ----- 1.394 RESID 48 (G): -2.877 ----- ----- -1.337 ----- -0.891 RESID 49 (Y): 1.904 0.342 ----- -0.379 1.897 0.111 RESID 50 (T): -1.832 0.443 ----- -6.532 3.797 0.156 RESID 51 (P): ----- 0.146 ----- 0.410 3.354 ----- RESID 52 (E): -7.303 0.390 ----- -3.144 0.344 -0.119 RESID 53 (L): 6.925 0.020 ----- 1.202 0.232 -0.061 RESID 54 (I): 0.781 -0.087 ----- -0.142 2.588 -0.466 RESID 55 (V): -3.316 0.126 ----- 0.300 1.665 -0.280 RESID 56 (L): 1.931 -0.247 ----- -0.089 -0.635 0.461 RESID 57 (K): 2.667 0.224 ----- -0.332 -0.631 1.279 RESID 58 (K): 3.365 -0.839 ----- 1.812 -0.559 0.870 RESID 59 (S): -4.321 0.002 ----- 1.198 -1.693 -0.107 RESID 60 (V): 2.069 -0.128 ----- 0.613 -0.921 -0.497 RESID 61 (P): ----- -0.168 ----- 1.719 1.082 ----- RESID 62 (A): -1.598 0.181 ----- -0.490 -0.268 0.091 RESID 63 (R): 0.488 -0.935 ----- 1.475 -1.200 -0.173 RESID 64 (I): 0.530 0.063 ----- 1.565 0.399 0.184 RESID 65 (V): -0.826 -0.058 ----- -0.170 1.579 -0.023 RESID 66 (F): -2.261 0.021 ----- 1.101 1.574 0.136 RESID 67 (D): -1.705 -0.106 ----- -0.920 0.034 -0.123 RESID 68 (R): -3.690 0.420 ----- 1.168 0.965 0.341 RESID 69 (K): 1.264 0.282 ----- -1.407 1.292 -0.389 RESID 70 (D): -0.286 0.135 ----- -1.107 2.248 -1.165 RESID 71 (P): ----- 0.041 ----- 1.372 ----- ----- RESID 72 (S): 3.534 -0.050 ----- 0.044 0.034 1.025 RESID 73 (P): ----- 0.048 ----- -0.501 ----- ----- RESID 74 (C): 1.400 -0.052 ----- 1.370 0.253 -0.002 RESID 75 (L): 2.298 0.089 ----- 0.002 -1.487 0.220 RESID 76 (D): -1.059 0.072 ----- ----- -0.536 0.015 RESID 77 (Q): ----- 0.784 ----- -0.769 -0.093 ----- RESID 78 (I): 2.707 0.491 ----- -3.365 0.823 0.156 RESID 79 (V): -3.336 -0.459 ----- ----- 0.313 0.896 RESID 80 (F): -4.666 0.286 ----- -2.145 0.509 -0.959 RESID 81 (P): ----- 0.008 ----- 0.117 0.747 ----- RESID 82 (D): -2.669 -0.288 ----- 0.087 -0.218 0.075 RESID 83 (F): -5.485 -0.119 ----- -1.268 0.506 -0.408 RESID 84 (G): -0.887 ----- ----- 1.046 ----- -0.993 RESID 85 (V): -4.879 0.139 ----- -0.116 1.724 -0.398 RESID 86 (H): 5.025 -0.371 ----- 2.166 0.693 0.565 RESID 87 (A): -1.257 -0.046 ----- 0.634 -0.847 -0.353 RESID 88 (N): 1.239 0.370 ----- -0.537 -1.171 -0.079 RESID 89 (L): -0.162 -0.293 ----- -0.986 0.071 -0.153 RESID 90 (P): ----- -0.169 ----- -0.622 ----- ----- RESID 91 (M): -3.748 0.057 ----- 0.128 -1.342 0.118 RESID 92 (G): -1.103 ----- ----- 1.272 ----- -0.424 RESID 93 (E): -2.186 0.092 ----- -0.159 0.406 -0.651 RESID 94 (E): 0.409 -0.157 ----- -0.114 -0.222 -0.244 RESID 95 (Y): -1.364 -0.169 ----- 0.770 1.431 -0.189 RESID 96 (V): 1.475 -0.464 ----- 1.519 -1.221 -0.468 RESID 97 (V): -0.095 -0.344 ----- 0.353 0.214 0.179 RESID 98 (E): -1.568 0.473 ----- -1.645 0.709 -0.560 RESID 99 (I): -3.868 -0.138 ----- 0.340 1.735 -1.049 RESID 100 (T): 1.984 -0.106 ----- -0.193 0.367 0.537 RESID 101 (P): ----- -0.092 ----- -0.863 0.577 ----- RESID 102 (E): 0.169 0.007 ----- -0.671 0.260 0.248 RESID 103 (Q): 1.023 0.086 ----- -1.053 -0.289 0.805 RESID 104 (A): -1.594 -0.377 ----- -0.243 0.057 0.081 RESID 105 (G): -3.467 ----- ----- -0.600 ----- 0.579 RESID 106 (E): -2.129 -0.102 ----- -1.565 0.531 -0.693 RESID 107 (F): -0.836 -0.118 ----- -0.278 -0.195 -0.140 RESID 108 (S): 2.846 0.002 ----- 0.723 -0.561 -0.245 RESID 109 (F): 1.340 0.324 ----- -0.746 -1.019 -0.657 RESID 110 (A): -1.708 0.424 ----- -0.589 2.699 0.866 RESID 111 (C): -4.453 0.699 ----- -3.006 4.331 -0.952 RESID 112 (G): -6.553 ----- ----- ----- ----- -0.040 RESID 117 (H): -5.520 -0.353 ----- 0.765 -3.837 0.232 RESID 118 (G): -0.316 ----- ----- -0.861 ----- -0.207 RESID 119 (K): -1.515 -0.093 ----- 0.409 -0.346 -0.322 RESID 120 (M): 0.639 0.186 ----- -1.495 -0.306 0.076 RESID 121 (I): 1.823 -0.180 ----- -0.334 -0.823 0.143 RESID 122 (V): -0.266 0.134 ----- -0.738 0.363 0.250 DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 83 Average Difference: 0.302 +/- 3.148 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 97 Average Difference: -0.031 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 87 Average Difference: 0.215 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 78 Average Difference: -0.252 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 83 Average Difference: 0.017 +/- 0.512 ppm