For BMRB entry 19439: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 123.544 -0.234 RESID 59 (A): HA 4.232 4.232 4.404 -0.172 RESID 59 (A): CA 52.274 52.274 53.309 -1.035 RESID 59 (A): CB 19.623 19.623 18.906 0.717 RESID 59 (A): H 7.894 7.894 7.941 -0.047 RESID 60 (L): N 120.936 120.936 114.830 6.106 RESID 60 (L): HA 4.364 4.364 4.376 -0.012 RESID 60 (L): CA 54.130 54.130 54.677 -0.547 RESID 60 (L): CB 43.209 43.209 40.967 2.242 RESID 60 (L): H 8.046 8.046 7.687 0.359 RESID 61 (A): N 125.460 125.460 122.405 3.055 RESID 61 (A): HA 4.364 4.364 4.312 0.052 RESID 61 (A): CA 51.176 51.176 51.844 -0.668 RESID 61 (A): CB 20.172 20.172 19.715 0.457 RESID 61 (A): H 8.338 8.338 7.525 0.813 RESID 62 (A): N 127.765 127.765 127.119 0.646 RESID 62 (A): HA 4.394 4.394 4.671 -0.277 RESID 62 (A): CA 51.888 51.888 50.781 1.107 RESID 62 (A): CB 18.806 18.806 21.149 -2.343 RESID 62 (A): H 8.487 8.487 9.035 -0.548 RESID 63 (L): N 120.199 120.199 120.570 -0.371 RESID 63 (L): HA 4.828 4.828 4.948 -0.120 RESID 63 (L): CA 51.852 51.852 53.023 -1.171 RESID 63 (L): CB 44.081 44.081 45.587 -1.506 RESID 63 (L): H 7.927 7.927 8.271 -0.344 RESID 64 (H): N 122.277 122.277 119.187 3.090 RESID 64 (H): HA 4.114 4.114 4.575 -0.461 RESID 64 (H): CA 58.038 58.038 56.982 1.056 RESID 64 (H): CB 31.228 31.228 31.493 -0.265 RESID 64 (H): H 8.477 8.477 8.823 -0.346 RESID 65 (A): HA 4.339 4.339 4.447 -0.108 RESID 65 (A): CA 53.281 53.281 52.328 0.953 RESID 65 (A): CB 20.276 20.276 19.825 0.451 RESID 66 (E): N 113.868 113.868 117.347 -3.479 RESID 66 (E): HA 4.619 4.619 4.494 0.125 RESID 66 (E): CA 54.727 54.727 54.867 -0.140 RESID 66 (E): CB 32.894 32.894 31.938 0.956 RESID 66 (E): H 7.759 7.759 7.975 -0.216 RESID 68 (P): HA 4.219 4.219 4.276 -0.057 RESID 68 (P): CA 64.664 64.664 65.026 -0.362 RESID 68 (P): CB 32.066 32.066 31.682 0.384 RESID 69 (L): N 117.262 117.262 118.195 -0.933 RESID 69 (L): HA 4.182 4.182 4.168 0.014 RESID 69 (L): CA 52.430 52.430 53.608 -1.178 RESID 69 (L): CB 40.907 40.907 41.218 -0.311 RESID 69 (L): H 8.439 8.439 7.925 0.514 RESID 70 (A): N 120.426 120.426 120.960 -0.534 RESID 70 (A): HA 3.411 3.411 4.205 -0.794 RESID 70 (A): CA 53.685 53.685 53.488 0.197 RESID 70 (A): CB 17.914 17.914 18.633 -0.719 RESID 70 (A): H 7.113 7.113 7.418 -0.305 RESID 71 (G): N 108.911 108.911 112.676 -3.765 RESID 71 (G): CA 45.215 45.215 45.033 0.182 RESID 71 (G): H 8.856 8.856 8.754 0.102 RESID 72 (L): N 120.000 120.000 121.581 -1.581 RESID 72 (L): HA 4.769 4.769 4.913 -0.144 RESID 72 (L): CA 51.972 51.972 51.535 0.437 RESID 72 (L): CB 41.255 41.255 42.821 -1.566 RESID 72 (L): H 8.136 8.136 8.024 0.112 RESID 73 (P): HA 4.739 4.739 4.640 0.099 RESID 73 (P): CA 61.456 61.456 62.816 -1.360 RESID 73 (P): CB 31.245 31.245 31.939 -0.694 RESID 74 (V): N 121.723 121.723 120.027 1.696 RESID 74 (V): HA 3.446 3.446 3.746 -0.300 RESID 74 (V): CA 65.744 65.744 63.801 1.943 RESID 74 (V): CB 31.236 31.236 31.939 -0.703 RESID 74 (V): H 7.710 7.710 8.106 -0.396 RESID 75 (T): N 108.893 108.893 108.575 0.318 RESID 75 (T): HA 4.937 4.937 4.622 0.315 RESID 75 (T): CA 59.892 59.892 59.479 0.413 RESID 75 (T): CB 12.018 12.018 71.862 -59.844 RESID 75 (T): H 8.710 8.710 7.931 0.779 RESID 76 (R): HA 3.873 3.873 3.941 -0.068 RESID 76 (R): H 8.447 8.447 8.887 -0.440 RESID 77 (S): N 114.482 114.482 114.967 -0.485 RESID 77 (S): HA 4.061 4.061 4.202 -0.141 RESID 77 (S): CA 60.467 60.467 61.447 -0.980 RESID 77 (S): CB 62.449 62.449 62.646 -0.197 RESID 77 (S): H 8.105 8.105 8.004 0.101 RESID 78 (D): N 120.538 120.538 122.653 -2.115 RESID 78 (D): HA 4.333 4.333 4.332 0.001 RESID 78 (D): CA 58.020 58.020 57.272 0.749 RESID 78 (D): CB 43.252 43.252 40.350 2.902 RESID 78 (D): H 7.300 7.300 8.073 -0.773 RESID 79 (A): N 120.614 120.614 122.811 -2.197 RESID 79 (A): HA 3.672 3.672 3.866 -0.194 RESID 79 (A): CA 54.886 54.886 55.170 -0.284 RESID 79 (A): CB 19.628 19.628 18.285 1.343 RESID 79 (A): H 7.767 7.767 8.227 -0.460 RESID 80 (R): N 116.203 116.203 119.182 -2.979 RESID 80 (R): HA 3.732 3.732 4.006 -0.274 RESID 80 (R): CA 61.441 61.441 59.525 1.916 RESID 80 (R): CB 30.266 30.266 30.415 -0.149 RESID 80 (R): H 7.981 7.981 8.077 -0.096 RESID 81 (V): N 119.192 119.192 119.560 -0.368 RESID 81 (V): HA 3.582 3.582 3.947 -0.365 RESID 81 (V): CA 66.909 66.909 66.444 0.465 RESID 81 (V): CB 31.668 31.668 31.759 -0.091 RESID 81 (V): H 7.338 7.338 8.128 -0.790 RESID 82 (L): N 118.722 118.722 122.060 -3.338 RESID 82 (L): HA 4.044 4.044 3.966 0.078 RESID 82 (L): CA 58.356 58.356 58.668 -0.312 RESID 82 (L): CB 41.627 41.627 41.675 -0.048 RESID 82 (L): H 7.599 7.599 8.403 -0.804 RESID 83 (I): N 120.893 120.893 119.896 0.997 RESID 83 (I): HA 3.642 3.642 3.731 -0.089 RESID 83 (I): CA 65.669 65.669 65.557 0.112 RESID 83 (I): CB 38.579 38.579 37.973 0.606 RESID 83 (I): H 8.546 8.546 8.343 0.203 RESID 84 (F): N 123.343 123.343 120.589 2.754 RESID 84 (F): HA 4.084 4.084 4.051 0.033 RESID 84 (F): CA 62.593 62.593 60.708 1.885 RESID 84 (F): CB 39.211 39.211 38.715 0.496 RESID 84 (F): H 8.622 8.622 8.485 0.137 RESID 85 (N): N 118.037 118.037 118.562 -0.525 RESID 85 (N): HA 4.426 4.426 4.000 0.426 RESID 85 (N): CA 56.045 56.045 56.294 -0.249 RESID 85 (N): CB 37.785 37.785 38.060 -0.275 RESID 85 (N): H 8.834 8.834 8.560 0.274 RESID 86 (E): N 121.098 121.098 121.749 -0.651 RESID 86 (E): HA 4.052 4.052 3.979 0.073 RESID 86 (E): CA 59.328 59.328 59.575 -0.247 RESID 86 (E): CB 30.253 30.253 29.624 0.629 RESID 86 (E): H 8.105 8.105 8.254 -0.149 RESID 87 (W): N 122.584 122.584 121.897 0.687 RESID 87 (W): HA 4.006 4.006 4.146 -0.140 RESID 87 (W): CA 61.545 61.545 61.677 -0.132 RESID 87 (W): CB 27.943 27.943 29.412 -1.469 RESID 87 (W): H 8.099 8.099 8.704 -0.605 RESID 88 (E): N 117.357 117.357 119.527 -2.170 RESID 88 (E): HA 2.919 2.919 3.148 -0.229 RESID 88 (E): CA 59.804 59.804 59.221 0.583 RESID 88 (E): CB 29.546 29.546 28.956 0.590 RESID 88 (E): H 8.440 8.440 8.456 -0.016 RESID 89 (E): N 116.109 116.109 119.894 -3.785 RESID 89 (E): HA 3.995 3.995 3.860 0.135 RESID 89 (E): CA 58.329 58.329 59.468 -1.139 RESID 89 (E): CB 29.649 29.649 29.511 0.138 RESID 89 (E): H 7.244 7.244 7.942 -0.698 RESID 90 (R): N 120.512 120.512 118.351 2.161 RESID 90 (R): HA 3.920 3.920 3.885 0.035 RESID 90 (R): CA 58.683 58.683 58.844 -0.162 RESID 90 (R): CB 30.659 30.659 29.620 1.039 RESID 90 (R): H 8.368 8.368 8.311 0.057 RESID 91 (K): N 120.024 120.024 119.714 0.310 RESID 91 (K): HA 3.964 3.964 4.006 -0.042 RESID 91 (K): CA 57.278 57.278 58.797 -1.519 RESID 91 (K): CB 30.582 30.582 31.335 -0.753 RESID 91 (K): H 8.491 8.491 7.944 0.547 RESID 92 (K): N 118.192 118.192 118.787 -0.595 RESID 92 (K): HA 3.796 3.796 4.089 -0.293 RESID 92 (K): CA 58.976 58.976 58.713 0.263 RESID 92 (K): CB 32.188 32.188 32.320 -0.132 RESID 92 (K): H 6.933 6.933 7.785 -0.852 RESID 93 (S): N 110.447 110.447 113.810 -3.363 RESID 93 (S): HA 4.484 4.484 4.325 0.159 RESID 93 (S): CA 58.386 58.386 60.765 -2.379 RESID 93 (S): CB 64.173 64.173 64.174 -0.002 RESID 93 (S): H 7.282 7.282 7.724 -0.442 RESID 94 (D): N 120.163 120.163 119.817 0.346 RESID 94 (D): HA 4.872 4.872 5.175 -0.303 RESID 94 (D): CA 51.157 51.157 52.602 -1.445 RESID 94 (D): CB 41.256 41.256 43.789 -2.533 RESID 94 (D): H 7.303 7.303 8.280 -0.977 RESID 95 (P): CA 63.871 63.871 63.718 0.153 RESID 95 (P): CB 31.497 31.497 32.482 -0.985 RESID 96 (W): N 117.486 117.486 117.327 0.159 RESID 96 (W): HA 4.637 4.637 3.873 0.764 RESID 96 (W): CA 56.061 56.061 55.873 0.188 RESID 96 (W): CB 28.605 28.605 27.767 0.838 RESID 96 (W): H 7.484 7.484 7.876 -0.392 RESID 97 (L): N 123.510 123.510 121.566 1.944 RESID 97 (L): HA 4.098 4.098 3.219 0.879 RESID 97 (L): CA 56.024 56.024 54.744 1.280 RESID 97 (L): CB 42.893 42.893 42.944 -0.051 RESID 97 (L): H 7.137 7.137 6.806 0.331 RESID 98 (R): N 129.724 129.724 125.509 4.215 RESID 98 (R): HA 4.486 4.486 4.492 -0.006 RESID 98 (R): CA 55.622 55.622 54.956 0.666 RESID 98 (R): CB 31.229 31.229 31.522 -0.293 RESID 98 (R): H 8.825 8.825 8.332 0.493 RESID 99 (L): N 127.814 127.814 125.089 2.725 RESID 99 (L): HA 3.586 3.586 4.155 -0.569 RESID 99 (L): CA 54.352 54.352 54.497 -0.145 RESID 99 (L): CB 40.485 40.485 41.514 -1.029 RESID 99 (L): H 8.236 8.236 8.121 0.115 RESID 100 (D): N 126.633 126.633 128.797 -2.164 RESID 100 (D): HA 4.646 4.646 4.811 -0.165 RESID 100 (D): CA 52.894 52.894 54.042 -1.148 RESID 100 (D): CB 41.224 41.224 42.619 -1.395 RESID 100 (D): H 8.018 8.018 8.663 -0.645 RESID 101 (M): N 122.473 122.473 120.131 2.342 RESID 101 (M): HA 4.481 4.481 4.572 -0.091 RESID 101 (M): CA 53.398 53.398 54.092 -0.694 RESID 101 (M): CB 33.296 33.296 32.781 0.515 RESID 101 (M): H 8.639 8.639 7.879 0.760 RESID 102 (S): N 116.243 116.243 116.353 -0.110 RESID 102 (S): HA 4.114 4.114 4.358 -0.244 RESID 102 (S): CA 58.709 58.709 57.734 0.975 RESID 102 (S): CB 64.701 64.701 64.991 -0.290 RESID 102 (S): H 8.096 8.096 7.916 0.180 RESID 103 (D): N 121.639 121.639 123.417 -1.778 RESID 103 (D): HA 3.724 3.724 3.938 -0.214 RESID 103 (D): CA 57.296 57.296 57.608 -0.312 RESID 103 (D): CB 38.720 38.720 40.416 -1.696 RESID 103 (D): H 8.669 8.669 8.806 -0.137 RESID 104 (K): N 116.276 116.276 119.020 -2.744 RESID 104 (K): HA 3.678 3.678 4.008 -0.330 RESID 104 (K): CA 59.833 59.833 58.779 1.054 RESID 104 (K): CB 32.090 32.090 32.199 -0.109 RESID 104 (K): H 7.775 7.775 8.142 -0.367 RESID 105 (A): N 122.257 122.257 122.543 -0.286 RESID 105 (A): HA 3.873 3.873 4.017 -0.144 RESID 105 (A): CA 55.008 55.008 54.829 0.179 RESID 105 (A): CB 17.741 17.741 18.110 -0.369 RESID 105 (A): H 7.266 7.266 7.441 -0.175 RESID 106 (I): N 119.452 119.452 119.526 -0.074 RESID 106 (I): HA 3.419 3.419 3.771 -0.352 RESID 106 (I): CA 65.971 65.971 64.526 1.445 RESID 106 (I): CB 37.430 37.430 37.597 -0.167 RESID 106 (I): H 7.974 7.974 7.804 0.170 RESID 107 (F): N 117.814 117.814 118.746 -0.932 RESID 107 (F): HA 4.368 4.368 4.782 -0.414 RESID 107 (F): CA 56.844 56.844 58.253 -1.409 RESID 107 (F): CB 37.150 37.150 37.556 -0.406 RESID 107 (F): H 8.434 8.434 7.713 0.721 RESID 108 (R): N 117.368 117.368 119.223 -1.855 RESID 108 (R): HA 3.994 3.994 4.181 -0.187 RESID 108 (R): CA 58.682 58.682 58.235 0.447 RESID 108 (R): CB 30.287 30.287 29.743 0.544 RESID 108 (R): H 7.474 7.474 8.356 -0.882 RESID 109 (R): N 117.440 117.440 117.049 0.391 RESID 109 (R): HA 3.900 3.900 3.973 -0.073 RESID 109 (R): CA 57.312 57.312 58.133 -0.821 RESID 109 (R): CB 31.626 31.626 30.786 0.840 RESID 109 (R): H 7.118 7.118 7.655 -0.537 RESID 110 (Y): N 116.060 116.060 116.334 -0.274 RESID 110 (Y): HA 5.265 5.265 5.176 0.089 RESID 110 (Y): CA 54.188 54.188 54.621 -0.433 RESID 110 (Y): CB 38.484 38.484 38.227 0.257 RESID 110 (Y): H 8.707 8.707 8.087 0.620 RESID 111 (P): HA 4.388 4.388 4.696 -0.308 RESID 111 (P): CA 64.847 64.847 64.354 0.493 RESID 111 (P): CB 31.381 31.381 32.023 -0.642 RESID 112 (H): N 115.542 115.542 114.316 1.226 RESID 112 (H): HA 4.482 4.482 4.542 -0.060 RESID 112 (H): CA 58.498 58.498 56.980 1.518 RESID 112 (H): CB 29.654 29.654 28.615 1.039 RESID 112 (H): H 8.196 8.196 8.353 -0.157 RESID 113 (L): N 120.583 120.583 120.539 0.044 RESID 113 (L): HA 4.165 4.165 4.155 0.010 RESID 113 (L): CA 54.013 54.013 55.548 -1.535 RESID 113 (L): CB 41.669 41.669 41.781 -0.112 RESID 113 (L): H 7.527 7.527 7.545 -0.018 N HA C CA CB H RESID 60 (L): 6.106 -0.012 ----- -0.547 2.242 0.359 RESID 61 (A): 3.055 0.052 ----- -0.668 0.457 0.813 RESID 62 (A): 0.646 -0.277 ----- 1.107 -2.343 -0.548 RESID 63 (L): -0.371 -0.120 ----- -1.171 -1.506 -0.344 RESID 64 (H): 3.090 -0.461 ----- 1.056 -0.265 -0.346 RESID 65 (A): ----- -0.108 ----- 0.953 0.451 ----- RESID 66 (E): -3.479 0.125 ----- -0.140 0.956 -0.216 RESID 68 (P): ----- -0.057 ----- -0.362 0.384 ----- RESID 69 (L): -0.933 0.014 ----- -1.178 -0.311 0.514 RESID 70 (A): -0.534 -0.794 ----- 0.197 -0.719 -0.305 RESID 71 (G): -3.765 ----- ----- 0.182 ----- 0.102 RESID 72 (L): -1.581 -0.144 ----- 0.437 -1.566 0.112 RESID 73 (P): ----- 0.099 ----- -1.360 -0.694 ----- RESID 74 (V): 1.696 -0.300 ----- 1.943 -0.703 -0.396 RESID 75 (T): 0.318 0.315 ----- 0.413 -59.844 0.779 RESID 76 (R): ----- -0.068 ----- ----- ----- -0.440 RESID 77 (S): -0.485 -0.141 ----- -0.980 -0.197 0.101 RESID 78 (D): -2.115 0.001 ----- 0.749 2.902 -0.773 RESID 79 (A): -2.197 -0.194 ----- -0.284 1.343 -0.460 RESID 80 (R): -2.979 -0.274 ----- 1.916 -0.149 -0.096 RESID 81 (V): -0.368 -0.365 ----- 0.465 -0.091 -0.790 RESID 82 (L): -3.338 0.078 ----- -0.312 -0.048 -0.804 RESID 83 (I): 0.997 -0.089 ----- 0.112 0.606 0.203 RESID 84 (F): 2.754 0.033 ----- 1.885 0.496 0.137 RESID 85 (N): -0.525 0.426 ----- -0.249 -0.275 0.274 RESID 86 (E): -0.651 0.073 ----- -0.247 0.629 -0.149 RESID 87 (W): 0.687 -0.140 ----- -0.132 -1.469 -0.605 RESID 88 (E): -2.170 -0.229 ----- 0.583 0.590 -0.016 RESID 89 (E): -3.785 0.135 ----- -1.139 0.138 -0.698 RESID 90 (R): 2.161 0.035 ----- -0.162 1.039 0.057 RESID 91 (K): 0.310 -0.042 ----- -1.519 -0.753 0.547 RESID 92 (K): -0.595 -0.293 ----- 0.263 -0.132 -0.852 RESID 93 (S): -3.363 0.159 ----- -2.379 -0.002 -0.442 RESID 94 (D): 0.346 -0.303 ----- -1.445 -2.533 -0.977 RESID 95 (P): ----- ----- ----- 0.153 -0.985 ----- RESID 96 (W): 0.159 0.764 ----- 0.188 0.838 -0.392 RESID 97 (L): 1.944 0.879 ----- 1.280 -0.051 0.331 RESID 98 (R): 4.215 -0.006 ----- 0.666 -0.293 0.493 RESID 99 (L): 2.725 -0.569 ----- -0.145 -1.029 0.115 RESID 100 (D): -2.164 -0.165 ----- -1.148 -1.395 -0.645 RESID 101 (M): 2.342 -0.091 ----- -0.694 0.515 0.760 RESID 102 (S): -0.110 -0.244 ----- 0.975 -0.290 0.180 RESID 103 (D): -1.778 -0.214 ----- -0.312 -1.696 -0.137 RESID 104 (K): -2.744 -0.330 ----- 1.054 -0.109 -0.367 RESID 105 (A): -0.286 -0.144 ----- 0.179 -0.369 -0.175 RESID 106 (I): -0.074 -0.352 ----- 1.445 -0.167 0.170 RESID 107 (F): -0.932 -0.414 ----- -1.409 -0.406 0.721 RESID 108 (R): -1.855 -0.187 ----- 0.447 0.544 -0.882 RESID 109 (R): 0.391 -0.073 ----- -0.821 0.840 -0.537 RESID 110 (Y): -0.274 0.089 ----- -0.433 0.257 0.620 RESID 111 (P): ----- -0.308 ----- 0.493 -0.642 ----- RESID 112 (H): 1.226 -0.060 ----- 1.518 1.039 -0.157 RESID 113 (L): 0.044 0.010 ----- -1.535 -0.112 -0.018 DATA CS_STAT_INFO N RMS: 2.144 ppm Count: 48 Average Difference: 0.177 +/- 2.160 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 56 Average Difference: 0.057 +/- 0.301 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: 0.984 ppm Count: 53 Average Difference: 0.022 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 8.359 ppm Count: 52 Average Difference: 1.234 +/- 8.348 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 49 Average Difference: 0.107 +/- 0.483 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 123.020 0.290 RESID 59 (A): HA 4.232 4.232 4.473 -0.241 RESID 59 (A): CA 52.274 52.274 52.240 0.033 RESID 59 (A): CB 19.623 19.623 19.518 0.105 RESID 59 (A): H 7.894 7.894 8.040 -0.146 RESID 60 (L): N 120.936 120.936 121.623 -0.687 RESID 60 (L): HA 4.364 4.364 4.396 -0.032 RESID 60 (L): CA 54.130 54.130 54.495 -0.365 RESID 60 (L): CB 43.209 43.209 42.639 0.570 RESID 60 (L): H 8.046 8.046 8.234 -0.188 RESID 61 (A): N 125.460 125.460 122.867 2.593 RESID 61 (A): HA 4.364 4.364 4.274 0.090 RESID 61 (A): CA 51.176 51.176 52.458 -1.282 RESID 61 (A): CB 20.172 20.172 19.329 0.843 RESID 61 (A): H 8.338 8.338 8.313 0.025 RESID 62 (A): N 127.765 127.765 126.214 1.551 RESID 62 (A): HA 4.394 4.394 4.753 -0.359 RESID 62 (A): CA 51.888 51.888 50.467 1.421 RESID 62 (A): CB 18.806 18.806 21.010 -2.204 RESID 62 (A): H 8.487 8.487 8.831 -0.344 RESID 63 (L): N 120.199 120.199 120.542 -0.343 RESID 63 (L): HA 4.828 4.828 4.953 -0.125 RESID 63 (L): CA 51.852 51.852 52.971 -1.119 RESID 63 (L): CB 44.081 44.081 45.255 -1.174 RESID 63 (L): H 7.927 7.927 8.301 -0.374 RESID 64 (H): N 122.277 122.277 119.166 3.111 RESID 64 (H): HA 4.114 4.114 4.549 -0.435 RESID 64 (H): CA 58.038 58.038 57.094 0.944 RESID 64 (H): CB 31.228 31.228 31.395 -0.167 RESID 64 (H): H 8.477 8.477 8.777 -0.300 RESID 65 (A): HA 4.339 4.339 4.452 -0.113 RESID 65 (A): CA 53.281 53.281 52.505 0.775 RESID 65 (A): CB 20.276 20.276 19.925 0.351 RESID 66 (E): N 113.868 113.868 117.302 -3.434 RESID 66 (E): HA 4.619 4.619 4.512 0.107 RESID 66 (E): CA 54.727 54.727 55.047 -0.320 RESID 66 (E): CB 32.894 32.894 32.799 0.095 RESID 66 (E): H 7.759 7.759 8.007 -0.248 RESID 68 (P): HA 4.219 4.219 4.292 -0.073 RESID 68 (P): CA 64.664 64.664 65.024 -0.360 RESID 68 (P): CB 32.066 32.066 31.690 0.376 RESID 69 (L): N 117.262 117.262 118.508 -1.246 RESID 69 (L): HA 4.182 4.182 4.222 -0.040 RESID 69 (L): CA 52.430 52.430 53.709 -1.280 RESID 69 (L): CB 40.907 40.907 41.515 -0.608 RESID 69 (L): H 8.439 8.439 7.961 0.478 RESID 70 (A): N 120.426 120.426 121.069 -0.643 RESID 70 (A): HA 3.411 3.411 4.222 -0.811 RESID 70 (A): CA 53.685 53.685 53.486 0.199 RESID 70 (A): CB 17.914 17.914 18.639 -0.725 RESID 70 (A): H 7.113 7.113 7.427 -0.314 RESID 71 (G): N 108.911 108.911 112.692 -3.781 RESID 71 (G): CA 45.215 45.215 45.034 0.181 RESID 71 (G): H 8.856 8.856 8.791 0.065 RESID 72 (L): N 120.000 120.000 121.616 -1.616 RESID 72 (L): HA 4.769 4.769 4.924 -0.155 RESID 72 (L): CA 51.972 51.972 51.543 0.429 RESID 72 (L): CB 41.255 41.255 42.880 -1.625 RESID 72 (L): H 8.136 8.136 8.031 0.105 RESID 73 (P): HA 4.739 4.739 4.675 0.064 RESID 73 (P): CA 61.456 61.456 62.740 -1.284 RESID 73 (P): CB 31.245 31.245 32.013 -0.768 RESID 74 (V): N 121.723 121.723 120.683 1.040 RESID 74 (V): HA 3.446 3.446 3.806 -0.360 RESID 74 (V): CA 65.744 65.744 64.071 1.673 RESID 74 (V): CB 31.236 31.236 31.956 -0.720 RESID 74 (V): H 7.710 7.710 8.134 -0.424 RESID 75 (T): N 108.893 108.893 112.662 -3.769 RESID 75 (T): HA 4.937 4.937 4.557 0.380 RESID 75 (T): CA 59.892 59.892 59.390 0.502 RESID 75 (T): CB 12.018 12.018 70.809 -58.791 RESID 75 (T): H 8.710 8.710 8.213 0.497 RESID 76 (R): HA 3.873 3.873 4.034 -0.161 RESID 76 (R): H 8.447 8.447 8.854 -0.407 RESID 77 (S): N 114.482 114.482 114.758 -0.276 RESID 77 (S): HA 4.061 4.061 4.136 -0.075 RESID 77 (S): CA 60.467 60.467 61.452 -0.985 RESID 77 (S): CB 62.449 62.449 62.733 -0.284 RESID 77 (S): H 8.105 8.105 8.169 -0.064 RESID 78 (D): N 120.538 120.538 122.408 -1.870 RESID 78 (D): HA 4.333 4.333 4.437 -0.104 RESID 78 (D): CA 58.020 58.020 56.910 1.110 RESID 78 (D): CB 43.252 43.252 40.361 2.891 RESID 78 (D): H 7.300 7.300 7.689 -0.389 RESID 79 (A): N 120.614 120.614 123.109 -2.495 RESID 79 (A): HA 3.672 3.672 3.863 -0.191 RESID 79 (A): CA 54.886 54.886 55.198 -0.312 RESID 79 (A): CB 19.628 19.628 18.327 1.301 RESID 79 (A): H 7.767 7.767 8.146 -0.379 RESID 80 (R): N 116.203 116.203 119.383 -3.180 RESID 80 (R): HA 3.732 3.732 4.081 -0.349 RESID 80 (R): CA 61.441 61.441 59.433 2.008 RESID 80 (R): CB 30.266 30.266 30.442 -0.176 RESID 80 (R): H 7.981 7.981 8.332 -0.351 RESID 81 (V): N 119.192 119.192 120.049 -0.857 RESID 81 (V): HA 3.582 3.582 3.926 -0.344 RESID 81 (V): CA 66.909 66.909 67.006 -0.097 RESID 81 (V): CB 31.668 31.668 31.741 -0.073 RESID 81 (V): H 7.338 7.338 8.091 -0.753 RESID 82 (L): N 118.722 118.722 121.283 -2.561 RESID 82 (L): HA 4.044 4.044 3.970 0.074 RESID 82 (L): CA 58.356 58.356 58.706 -0.350 RESID 82 (L): CB 41.627 41.627 41.701 -0.074 RESID 82 (L): H 7.599 7.599 8.429 -0.830 RESID 83 (I): N 120.893 120.893 119.531 1.362 RESID 83 (I): HA 3.642 3.642 3.722 -0.080 RESID 83 (I): CA 65.669 65.669 65.599 0.070 RESID 83 (I): CB 38.579 38.579 37.972 0.607 RESID 83 (I): H 8.546 8.546 8.359 0.187 RESID 84 (F): N 123.343 123.343 121.115 2.228 RESID 84 (F): HA 4.084 4.084 4.172 -0.088 RESID 84 (F): CA 62.593 62.593 60.988 1.605 RESID 84 (F): CB 39.211 39.211 39.086 0.125 RESID 84 (F): H 8.622 8.622 8.755 -0.133 RESID 85 (N): N 118.037 118.037 117.746 0.291 RESID 85 (N): HA 4.426 4.426 4.121 0.305 RESID 85 (N): CA 56.045 56.045 56.728 -0.683 RESID 85 (N): CB 37.785 37.785 38.417 -0.632 RESID 85 (N): H 8.834 8.834 8.593 0.241 RESID 86 (E): N 121.098 121.098 122.274 -1.176 RESID 86 (E): HA 4.052 4.052 4.001 0.051 RESID 86 (E): CA 59.328 59.328 59.666 -0.338 RESID 86 (E): CB 30.253 30.253 29.631 0.622 RESID 86 (E): H 8.105 8.105 8.342 -0.237 RESID 87 (W): N 122.584 122.584 122.013 0.571 RESID 87 (W): HA 4.006 4.006 4.186 -0.180 RESID 87 (W): CA 61.545 61.545 61.700 -0.155 RESID 87 (W): CB 27.943 27.943 29.466 -1.523 RESID 87 (W): H 8.099 8.099 8.626 -0.527 RESID 88 (E): N 117.357 117.357 119.074 -1.717 RESID 88 (E): HA 2.919 2.919 2.962 -0.043 RESID 88 (E): CA 59.804 59.804 59.714 0.090 RESID 88 (E): CB 29.546 29.546 29.089 0.457 RESID 88 (E): H 8.440 8.440 8.576 -0.136 RESID 89 (E): N 116.109 116.109 119.702 -3.593 RESID 89 (E): HA 3.995 3.995 3.811 0.184 RESID 89 (E): CA 58.329 58.329 59.451 -1.122 RESID 89 (E): CB 29.649 29.649 29.466 0.183 RESID 89 (E): H 7.244 7.244 8.047 -0.803 RESID 90 (R): N 120.512 120.512 118.477 2.035 RESID 90 (R): HA 3.920 3.920 3.893 0.027 RESID 90 (R): CA 58.683 58.683 58.736 -0.053 RESID 90 (R): CB 30.659 30.659 29.643 1.016 RESID 90 (R): H 8.368 8.368 8.014 0.354 RESID 91 (K): N 120.024 120.024 119.732 0.292 RESID 91 (K): HA 3.964 3.964 3.995 -0.031 RESID 91 (K): CA 57.278 57.278 58.887 -1.609 RESID 91 (K): CB 30.582 30.582 31.344 -0.762 RESID 91 (K): H 8.491 8.491 7.935 0.556 RESID 92 (K): N 118.192 118.192 118.200 -0.008 RESID 92 (K): HA 3.796 3.796 4.003 -0.207 RESID 92 (K): CA 58.976 58.976 58.548 0.428 RESID 92 (K): CB 32.188 32.188 32.307 -0.119 RESID 92 (K): H 6.933 6.933 7.771 -0.838 RESID 93 (S): N 110.447 110.447 113.641 -3.194 RESID 93 (S): HA 4.484 4.484 4.348 0.136 RESID 93 (S): CA 58.386 58.386 60.451 -2.065 RESID 93 (S): CB 64.173 64.173 64.222 -0.049 RESID 93 (S): H 7.282 7.282 7.711 -0.429 RESID 94 (D): N 120.163 120.163 119.883 0.280 RESID 94 (D): HA 4.872 4.872 5.065 -0.193 RESID 94 (D): CA 51.157 51.157 52.554 -1.397 RESID 94 (D): CB 41.256 41.256 43.163 -1.907 RESID 94 (D): H 7.303 7.303 8.168 -0.865 RESID 95 (P): CA 63.871 63.871 63.934 -0.064 RESID 95 (P): CB 31.497 31.497 32.272 -0.775 RESID 96 (W): N 117.486 117.486 117.460 0.026 RESID 96 (W): HA 4.637 4.637 4.725 -0.088 RESID 96 (W): CA 56.061 56.061 55.696 0.365 RESID 96 (W): CB 28.605 28.605 28.476 0.129 RESID 96 (W): H 7.484 7.484 7.863 -0.379 RESID 97 (L): N 123.510 123.510 121.015 2.495 RESID 97 (L): HA 4.098 4.098 3.016 1.082 RESID 97 (L): CA 56.024 56.024 54.506 1.518 RESID 97 (L): CB 42.893 42.893 42.667 0.226 RESID 97 (L): H 7.137 7.137 6.589 0.548 RESID 98 (R): N 129.724 129.724 125.268 4.456 RESID 98 (R): HA 4.486 4.486 4.821 -0.335 RESID 98 (R): CA 55.622 55.622 55.309 0.313 RESID 98 (R): CB 31.229 31.229 31.240 -0.011 RESID 98 (R): H 8.825 8.825 8.249 0.576 RESID 99 (L): N 127.814 127.814 124.815 2.999 RESID 99 (L): HA 3.586 3.586 4.287 -0.701 RESID 99 (L): CA 54.352 54.352 54.542 -0.190 RESID 99 (L): CB 40.485 40.485 42.060 -1.575 RESID 99 (L): H 8.236 8.236 8.438 -0.202 RESID 100 (D): N 126.633 126.633 127.775 -1.142 RESID 100 (D): HA 4.646 4.646 4.939 -0.293 RESID 100 (D): CA 52.894 52.894 53.820 -0.926 RESID 100 (D): CB 41.224 41.224 42.348 -1.124 RESID 100 (D): H 8.018 8.018 8.506 -0.488 RESID 101 (M): N 122.473 122.473 120.012 2.461 RESID 101 (M): HA 4.481 4.481 4.752 -0.271 RESID 101 (M): CA 53.398 53.398 54.903 -1.505 RESID 101 (M): CB 33.296 33.296 35.402 -2.106 RESID 101 (M): H 8.639 8.639 8.107 0.532 RESID 102 (S): N 116.243 116.243 115.858 0.385 RESID 102 (S): HA 4.114 4.114 4.612 -0.498 RESID 102 (S): CA 58.709 58.709 56.679 2.030 RESID 102 (S): CB 64.701 64.701 65.366 -0.665 RESID 102 (S): H 8.096 8.096 8.298 -0.202 RESID 103 (D): N 121.639 121.639 122.245 -0.606 RESID 103 (D): HA 3.724 3.724 3.786 -0.062 RESID 103 (D): CA 57.296 57.296 57.388 -0.092 RESID 103 (D): CB 38.720 38.720 40.339 -1.619 RESID 103 (D): H 8.669 8.669 8.748 -0.080 RESID 104 (K): N 116.276 116.276 119.046 -2.770 RESID 104 (K): HA 3.678 3.678 4.072 -0.394 RESID 104 (K): CA 59.833 59.833 58.805 1.028 RESID 104 (K): CB 32.090 32.090 31.815 0.275 RESID 104 (K): H 7.775 7.775 7.918 -0.143 RESID 105 (A): N 122.257 122.257 122.299 -0.042 RESID 105 (A): HA 3.873 3.873 4.076 -0.203 RESID 105 (A): CA 55.008 55.008 54.785 0.223 RESID 105 (A): CB 17.741 17.741 18.061 -0.320 RESID 105 (A): H 7.266 7.266 7.491 -0.225 RESID 106 (I): N 119.452 119.452 119.774 -0.322 RESID 106 (I): HA 3.419 3.419 3.847 -0.428 RESID 106 (I): CA 65.971 65.971 64.598 1.373 RESID 106 (I): CB 37.430 37.430 37.712 -0.282 RESID 106 (I): H 7.974 7.974 7.926 0.048 RESID 107 (F): N 117.814 117.814 118.572 -0.758 RESID 107 (F): HA 4.368 4.368 4.763 -0.395 RESID 107 (F): CA 56.844 56.844 57.861 -1.016 RESID 107 (F): CB 37.150 37.150 37.588 -0.438 RESID 107 (F): H 8.434 8.434 8.379 0.055 RESID 108 (R): N 117.368 117.368 120.959 -3.591 RESID 108 (R): HA 3.994 3.994 4.235 -0.241 RESID 108 (R): CA 58.682 58.682 58.503 0.179 RESID 108 (R): CB 30.287 30.287 30.390 -0.103 RESID 108 (R): H 7.474 7.474 8.225 -0.751 RESID 109 (R): N 117.440 117.440 117.439 0.001 RESID 109 (R): HA 3.900 3.900 3.893 0.007 RESID 109 (R): CA 57.312 57.312 58.330 -1.018 RESID 109 (R): CB 31.626 31.626 30.547 1.079 RESID 109 (R): H 7.118 7.118 7.834 -0.716 RESID 110 (Y): N 116.060 116.060 116.399 -0.339 RESID 110 (Y): HA 5.265 5.265 5.172 0.093 RESID 110 (Y): CA 54.188 54.188 54.529 -0.341 RESID 110 (Y): CB 38.484 38.484 38.159 0.325 RESID 110 (Y): H 8.707 8.707 8.112 0.595 RESID 111 (P): HA 4.388 4.388 4.676 -0.288 RESID 111 (P): CA 64.847 64.847 64.173 0.674 RESID 111 (P): CB 31.381 31.381 32.173 -0.792 RESID 112 (H): N 115.542 115.542 112.921 2.621 RESID 112 (H): HA 4.482 4.482 4.543 -0.061 RESID 112 (H): CA 58.498 58.498 56.498 2.001 RESID 112 (H): CB 29.654 29.654 29.093 0.561 RESID 112 (H): H 8.196 8.196 8.165 0.031 RESID 113 (L): N 120.583 120.583 120.698 -0.115 RESID 113 (L): HA 4.165 4.165 4.279 -0.114 RESID 113 (L): CA 54.013 54.013 55.660 -1.647 RESID 113 (L): CB 41.669 41.669 42.099 -0.430 RESID 113 (L): H 7.527 7.527 7.469 0.058 N HA C CA CB H RESID 60 (L): -0.687 -0.032 ----- -0.365 0.570 -0.188 RESID 61 (A): 2.593 0.090 ----- -1.282 0.843 0.025 RESID 62 (A): 1.551 -0.359 ----- 1.421 -2.204 -0.344 RESID 63 (L): -0.343 -0.125 ----- -1.119 -1.174 -0.374 RESID 64 (H): 3.111 -0.435 ----- 0.944 -0.167 -0.300 RESID 65 (A): ----- -0.113 ----- 0.775 0.351 ----- RESID 66 (E): -3.434 0.107 ----- -0.320 0.095 -0.248 RESID 68 (P): ----- -0.073 ----- -0.360 0.376 ----- RESID 69 (L): -1.246 -0.040 ----- -1.280 -0.608 0.478 RESID 70 (A): -0.643 -0.811 ----- 0.199 -0.725 -0.314 RESID 71 (G): -3.781 ----- ----- 0.181 ----- 0.065 RESID 72 (L): -1.616 -0.155 ----- 0.429 -1.625 0.105 RESID 73 (P): ----- 0.064 ----- -1.284 -0.768 ----- RESID 74 (V): 1.040 -0.360 ----- 1.673 -0.720 -0.424 RESID 75 (T): -3.769 0.380 ----- 0.502 -58.791 0.497 RESID 76 (R): ----- -0.161 ----- ----- ----- -0.407 RESID 77 (S): -0.276 -0.075 ----- -0.985 -0.284 -0.064 RESID 78 (D): -1.870 -0.104 ----- 1.110 2.891 -0.389 RESID 79 (A): -2.495 -0.191 ----- -0.312 1.301 -0.379 RESID 80 (R): -3.180 -0.349 ----- 2.008 -0.176 -0.351 RESID 81 (V): -0.857 -0.344 ----- -0.097 -0.073 -0.753 RESID 82 (L): -2.561 0.074 ----- -0.350 -0.074 -0.830 RESID 83 (I): 1.362 -0.080 ----- 0.070 0.607 0.187 RESID 84 (F): 2.228 -0.088 ----- 1.605 0.125 -0.133 RESID 85 (N): 0.291 0.305 ----- -0.683 -0.632 0.241 RESID 86 (E): -1.176 0.051 ----- -0.338 0.622 -0.237 RESID 87 (W): 0.571 -0.180 ----- -0.155 -1.523 -0.527 RESID 88 (E): -1.717 -0.043 ----- 0.090 0.457 -0.136 RESID 89 (E): -3.593 0.184 ----- -1.122 0.183 -0.803 RESID 90 (R): 2.035 0.027 ----- -0.053 1.016 0.354 RESID 91 (K): 0.292 -0.031 ----- -1.609 -0.762 0.556 RESID 92 (K): -0.008 -0.207 ----- 0.428 -0.119 -0.838 RESID 93 (S): -3.194 0.136 ----- -2.065 -0.049 -0.429 RESID 94 (D): 0.280 -0.193 ----- -1.397 -1.907 -0.865 RESID 95 (P): ----- ----- ----- -0.064 -0.775 ----- RESID 96 (W): 0.026 -0.088 ----- 0.365 0.129 -0.379 RESID 97 (L): 2.495 1.082 ----- 1.518 0.226 0.548 RESID 98 (R): 4.456 -0.335 ----- 0.313 -0.011 0.576 RESID 99 (L): 2.999 -0.701 ----- -0.190 -1.575 -0.202 RESID 100 (D): -1.142 -0.293 ----- -0.926 -1.124 -0.488 RESID 101 (M): 2.461 -0.271 ----- -1.505 -2.106 0.532 RESID 102 (S): 0.385 -0.498 ----- 2.030 -0.665 -0.202 RESID 103 (D): -0.606 -0.062 ----- -0.092 -1.619 -0.080 RESID 104 (K): -2.770 -0.394 ----- 1.028 0.275 -0.143 RESID 105 (A): -0.042 -0.203 ----- 0.223 -0.320 -0.225 RESID 106 (I): -0.322 -0.428 ----- 1.373 -0.282 0.048 RESID 107 (F): -0.758 -0.395 ----- -1.016 -0.438 0.055 RESID 108 (R): -3.591 -0.241 ----- 0.179 -0.103 -0.751 RESID 109 (R): 0.001 0.007 ----- -1.018 1.079 -0.716 RESID 110 (Y): -0.339 0.093 ----- -0.341 0.325 0.595 RESID 111 (P): ----- -0.288 ----- 0.674 -0.792 ----- RESID 112 (H): 2.621 -0.061 ----- 2.001 0.561 0.031 RESID 113 (L): -0.115 -0.114 ----- -1.647 -0.430 0.058 DATA CS_STAT_INFO N RMS: 2.056 ppm Count: 48 Average Difference: 0.313 +/- 2.053 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 56 Average Difference: 0.096 +/- 0.306 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: 1.023 ppm Count: 53 Average Difference: 0.015 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 8.207 ppm Count: 52 Average Difference: 1.355 +/- 8.173 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 49 Average Difference: 0.157 +/- 0.407 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 123.739 -0.429 RESID 59 (A): HA 4.232 4.232 4.537 -0.305 RESID 59 (A): CA 52.274 52.274 52.773 -0.499 RESID 59 (A): CB 19.623 19.623 19.074 0.549 RESID 59 (A): H 7.894 7.894 8.044 -0.150 RESID 60 (L): N 120.936 120.936 120.763 0.173 RESID 60 (L): HA 4.364 4.364 4.667 -0.303 RESID 60 (L): CA 54.130 54.130 54.665 -0.535 RESID 60 (L): CB 43.209 43.209 44.562 -1.353 RESID 60 (L): H 8.046 8.046 8.088 -0.042 RESID 61 (A): N 125.460 125.460 122.662 2.798 RESID 61 (A): HA 4.364 4.364 4.881 -0.517 RESID 61 (A): CA 51.176 51.176 51.812 -0.636 RESID 61 (A): CB 20.172 20.172 21.881 -1.709 RESID 61 (A): H 8.338 8.338 8.247 0.091 RESID 62 (A): N 127.765 127.765 122.930 4.835 RESID 62 (A): HA 4.394 4.394 4.840 -0.446 RESID 62 (A): CA 51.888 51.888 50.442 1.446 RESID 62 (A): CB 18.806 18.806 20.953 -2.147 RESID 62 (A): H 8.487 8.487 8.998 -0.511 RESID 63 (L): N 120.199 120.199 120.998 -0.799 RESID 63 (L): HA 4.828 4.828 4.981 -0.153 RESID 63 (L): CA 51.852 51.852 53.035 -1.183 RESID 63 (L): CB 44.081 44.081 45.393 -1.312 RESID 63 (L): H 7.927 7.927 8.342 -0.415 RESID 64 (H): N 122.277 122.277 119.154 3.123 RESID 64 (H): HA 4.114 4.114 4.578 -0.464 RESID 64 (H): CA 58.038 58.038 56.959 1.079 RESID 64 (H): CB 31.228 31.228 31.489 -0.261 RESID 64 (H): H 8.477 8.477 8.851 -0.374 RESID 65 (A): HA 4.339 4.339 4.457 -0.118 RESID 65 (A): CA 53.281 53.281 52.488 0.793 RESID 65 (A): CB 20.276 20.276 19.952 0.324 RESID 66 (E): N 113.868 113.868 117.327 -3.459 RESID 66 (E): HA 4.619 4.619 4.514 0.105 RESID 66 (E): CA 54.727 54.727 55.023 -0.296 RESID 66 (E): CB 32.894 32.894 32.818 0.076 RESID 66 (E): H 7.759 7.759 7.999 -0.240 RESID 68 (P): HA 4.219 4.219 4.289 -0.070 RESID 68 (P): CA 64.664 64.664 65.029 -0.365 RESID 68 (P): CB 32.066 32.066 31.686 0.380 RESID 69 (L): N 117.262 117.262 118.494 -1.232 RESID 69 (L): HA 4.182 4.182 4.220 -0.038 RESID 69 (L): CA 52.430 52.430 53.674 -1.244 RESID 69 (L): CB 40.907 40.907 41.527 -0.620 RESID 69 (L): H 8.439 8.439 7.962 0.477 RESID 70 (A): N 120.426 120.426 121.108 -0.682 RESID 70 (A): HA 3.411 3.411 4.211 -0.800 RESID 70 (A): CA 53.685 53.685 53.493 0.192 RESID 70 (A): CB 17.914 17.914 18.644 -0.730 RESID 70 (A): H 7.113 7.113 7.430 -0.317 RESID 71 (G): N 108.911 108.911 113.883 -4.972 RESID 71 (G): CA 45.215 45.215 45.149 0.066 RESID 71 (G): H 8.856 8.856 8.898 -0.042 RESID 72 (L): N 120.000 120.000 120.681 -0.681 RESID 72 (L): HA 4.769 4.769 4.976 -0.207 RESID 72 (L): CA 51.972 51.972 51.541 0.431 RESID 72 (L): CB 41.255 41.255 42.938 -1.683 RESID 72 (L): H 8.136 8.136 7.937 0.199 RESID 73 (P): HA 4.739 4.739 4.666 0.073 RESID 73 (P): CA 61.456 61.456 62.757 -1.301 RESID 73 (P): CB 31.245 31.245 31.960 -0.715 RESID 74 (V): N 121.723 121.723 119.855 1.868 RESID 74 (V): HA 3.446 3.446 3.721 -0.275 RESID 74 (V): CA 65.744 65.744 63.767 1.977 RESID 74 (V): CB 31.236 31.236 31.873 -0.637 RESID 74 (V): H 7.710 7.710 8.123 -0.413 RESID 75 (T): N 108.893 108.893 108.936 -0.043 RESID 75 (T): HA 4.937 4.937 4.560 0.377 RESID 75 (T): CA 59.892 59.892 59.739 0.153 RESID 75 (T): CB 12.018 12.018 71.814 -59.796 RESID 75 (T): H 8.710 8.710 7.529 1.181 RESID 76 (R): HA 3.873 3.873 4.000 -0.127 RESID 76 (R): H 8.447 8.447 8.830 -0.383 RESID 77 (S): N 114.482 114.482 114.775 -0.293 RESID 77 (S): HA 4.061 4.061 4.201 -0.140 RESID 77 (S): CA 60.467 60.467 61.139 -0.672 RESID 77 (S): CB 62.449 62.449 62.668 -0.219 RESID 77 (S): H 8.105 8.105 7.854 0.251 RESID 78 (D): N 120.538 120.538 122.361 -1.823 RESID 78 (D): HA 4.333 4.333 4.350 -0.017 RESID 78 (D): CA 58.020 58.020 57.387 0.633 RESID 78 (D): CB 43.252 43.252 40.398 2.854 RESID 78 (D): H 7.300 7.300 8.107 -0.807 RESID 79 (A): N 120.614 120.614 122.815 -2.201 RESID 79 (A): HA 3.672 3.672 3.919 -0.247 RESID 79 (A): CA 54.886 54.886 55.247 -0.361 RESID 79 (A): CB 19.628 19.628 18.330 1.298 RESID 79 (A): H 7.767 7.767 8.286 -0.519 RESID 80 (R): N 116.203 116.203 119.222 -3.019 RESID 80 (R): HA 3.732 3.732 4.040 -0.308 RESID 80 (R): CA 61.441 61.441 59.533 1.907 RESID 80 (R): CB 30.266 30.266 30.407 -0.141 RESID 80 (R): H 7.981 7.981 8.227 -0.246 RESID 81 (V): N 119.192 119.192 119.574 -0.382 RESID 81 (V): HA 3.582 3.582 3.993 -0.411 RESID 81 (V): CA 66.909 66.909 66.229 0.680 RESID 81 (V): CB 31.668 31.668 31.630 0.038 RESID 81 (V): H 7.338 7.338 8.149 -0.811 RESID 82 (L): N 118.722 118.722 121.689 -2.967 RESID 82 (L): HA 4.044 4.044 3.952 0.092 RESID 82 (L): CA 58.356 58.356 58.767 -0.412 RESID 82 (L): CB 41.627 41.627 41.642 -0.015 RESID 82 (L): H 7.599 7.599 8.397 -0.798 RESID 83 (I): N 120.893 120.893 119.457 1.436 RESID 83 (I): HA 3.642 3.642 3.690 -0.048 RESID 83 (I): CA 65.669 65.669 65.621 0.048 RESID 83 (I): CB 38.579 38.579 37.938 0.641 RESID 83 (I): H 8.546 8.546 8.391 0.155 RESID 84 (F): N 123.343 123.343 120.688 2.655 RESID 84 (F): HA 4.084 4.084 4.089 -0.005 RESID 84 (F): CA 62.593 62.593 60.636 1.957 RESID 84 (F): CB 39.211 39.211 38.715 0.496 RESID 84 (F): H 8.622 8.622 8.539 0.083 RESID 85 (N): N 118.037 118.037 117.936 0.101 RESID 85 (N): HA 4.426 4.426 4.034 0.392 RESID 85 (N): CA 56.045 56.045 56.652 -0.607 RESID 85 (N): CB 37.785 37.785 38.429 -0.644 RESID 85 (N): H 8.834 8.834 8.566 0.268 RESID 86 (E): N 121.098 121.098 121.796 -0.698 RESID 86 (E): HA 4.052 4.052 3.974 0.078 RESID 86 (E): CA 59.328 59.328 59.622 -0.294 RESID 86 (E): CB 30.253 30.253 29.747 0.506 RESID 86 (E): H 8.105 8.105 8.277 -0.172 RESID 87 (W): N 122.584 122.584 122.073 0.511 RESID 87 (W): HA 4.006 4.006 4.162 -0.156 RESID 87 (W): CA 61.545 61.545 61.821 -0.276 RESID 87 (W): CB 27.943 27.943 29.523 -1.580 RESID 87 (W): H 8.099 8.099 8.675 -0.576 RESID 88 (E): N 117.357 117.357 118.819 -1.462 RESID 88 (E): HA 2.919 2.919 3.340 -0.421 RESID 88 (E): CA 59.804 59.804 59.997 -0.193 RESID 88 (E): CB 29.546 29.546 29.101 0.445 RESID 88 (E): H 8.440 8.440 8.525 -0.085 RESID 89 (E): N 116.109 116.109 119.682 -3.573 RESID 89 (E): HA 3.995 3.995 3.857 0.138 RESID 89 (E): CA 58.329 58.329 59.501 -1.171 RESID 89 (E): CB 29.649 29.649 29.508 0.141 RESID 89 (E): H 7.244 7.244 7.977 -0.733 RESID 90 (R): N 120.512 120.512 118.229 2.283 RESID 90 (R): HA 3.920 3.920 3.936 -0.016 RESID 90 (R): CA 58.683 58.683 58.705 -0.022 RESID 90 (R): CB 30.659 30.659 29.764 0.895 RESID 90 (R): H 8.368 8.368 8.045 0.323 RESID 91 (K): N 120.024 120.024 120.200 -0.176 RESID 91 (K): HA 3.964 3.964 3.905 0.059 RESID 91 (K): CA 57.278 57.278 58.572 -1.294 RESID 91 (K): CB 30.582 30.582 31.117 -0.535 RESID 91 (K): H 8.491 8.491 8.017 0.474 RESID 92 (K): N 118.192 118.192 117.369 0.823 RESID 92 (K): HA 3.796 3.796 4.102 -0.306 RESID 92 (K): CA 58.976 58.976 58.659 0.317 RESID 92 (K): CB 32.188 32.188 32.410 -0.222 RESID 92 (K): H 6.933 6.933 7.736 -0.803 RESID 93 (S): N 110.447 110.447 113.775 -3.328 RESID 93 (S): HA 4.484 4.484 4.387 0.097 RESID 93 (S): CA 58.386 58.386 60.354 -1.968 RESID 93 (S): CB 64.173 64.173 64.263 -0.090 RESID 93 (S): H 7.282 7.282 7.721 -0.439 RESID 94 (D): N 120.163 120.163 119.888 0.275 RESID 94 (D): HA 4.872 4.872 5.049 -0.177 RESID 94 (D): CA 51.157 51.157 52.577 -1.420 RESID 94 (D): CB 41.256 41.256 43.011 -1.755 RESID 94 (D): H 7.303 7.303 8.184 -0.881 RESID 95 (P): CA 63.871 63.871 64.126 -0.255 RESID 95 (P): CB 31.497 31.497 32.388 -0.891 RESID 96 (W): N 117.486 117.486 118.330 -0.844 RESID 96 (W): HA 4.637 4.637 4.554 0.083 RESID 96 (W): CA 56.061 56.061 55.617 0.444 RESID 96 (W): CB 28.605 28.605 28.213 0.392 RESID 96 (W): H 7.484 7.484 8.031 -0.547 RESID 97 (L): N 123.510 123.510 121.874 1.636 RESID 97 (L): HA 4.098 4.098 3.382 0.716 RESID 97 (L): CA 56.024 56.024 54.349 1.675 RESID 97 (L): CB 42.893 42.893 42.775 0.118 RESID 97 (L): H 7.137 7.137 6.852 0.285 RESID 98 (R): N 129.724 129.724 124.285 5.439 RESID 98 (R): HA 4.486 4.486 4.625 -0.139 RESID 98 (R): CA 55.622 55.622 54.836 0.786 RESID 98 (R): CB 31.229 31.229 32.206 -0.977 RESID 98 (R): H 8.825 8.825 8.284 0.541 RESID 99 (L): N 127.814 127.814 125.133 2.681 RESID 99 (L): HA 3.586 3.586 4.174 -0.588 RESID 99 (L): CA 54.352 54.352 54.398 -0.046 RESID 99 (L): CB 40.485 40.485 41.532 -1.047 RESID 99 (L): H 8.236 8.236 8.132 0.104 RESID 100 (D): N 126.633 126.633 127.404 -0.771 RESID 100 (D): HA 4.646 4.646 4.839 -0.193 RESID 100 (D): CA 52.894 52.894 54.004 -1.110 RESID 100 (D): CB 41.224 41.224 42.848 -1.624 RESID 100 (D): H 8.018 8.018 8.644 -0.626 RESID 101 (M): N 122.473 122.473 119.876 2.597 RESID 101 (M): HA 4.481 4.481 4.581 -0.100 RESID 101 (M): CA 53.398 53.398 54.275 -0.877 RESID 101 (M): CB 33.296 33.296 33.229 0.067 RESID 101 (M): H 8.639 8.639 7.963 0.676 RESID 102 (S): N 116.243 116.243 118.593 -2.350 RESID 102 (S): HA 4.114 4.114 4.421 -0.307 RESID 102 (S): CA 58.709 58.709 57.654 1.055 RESID 102 (S): CB 64.701 64.701 64.221 0.480 RESID 102 (S): H 8.096 8.096 7.974 0.122 RESID 103 (D): N 121.639 121.639 122.947 -1.308 RESID 103 (D): HA 3.724 3.724 3.849 -0.125 RESID 103 (D): CA 57.296 57.296 57.196 0.100 RESID 103 (D): CB 38.720 38.720 40.034 -1.314 RESID 103 (D): H 8.669 8.669 8.740 -0.071 RESID 104 (K): N 116.276 116.276 119.037 -2.761 RESID 104 (K): HA 3.678 3.678 4.080 -0.402 RESID 104 (K): CA 59.833 59.833 58.953 0.881 RESID 104 (K): CB 32.090 32.090 32.090 0.000 RESID 104 (K): H 7.775 7.775 8.299 -0.524 RESID 105 (A): N 122.257 122.257 122.575 -0.318 RESID 105 (A): HA 3.873 3.873 4.085 -0.212 RESID 105 (A): CA 55.008 55.008 54.780 0.228 RESID 105 (A): CB 17.741 17.741 18.118 -0.377 RESID 105 (A): H 7.266 7.266 7.567 -0.301 RESID 106 (I): N 119.452 119.452 119.796 -0.344 RESID 106 (I): HA 3.419 3.419 3.810 -0.391 RESID 106 (I): CA 65.971 65.971 64.344 1.627 RESID 106 (I): CB 37.430 37.430 37.570 -0.140 RESID 106 (I): H 7.974 7.974 7.846 0.128 RESID 107 (F): N 117.814 117.814 119.047 -1.233 RESID 107 (F): HA 4.368 4.368 4.772 -0.404 RESID 107 (F): CA 56.844 56.844 58.475 -1.631 RESID 107 (F): CB 37.150 37.150 37.619 -0.469 RESID 107 (F): H 8.434 8.434 8.147 0.287 RESID 108 (R): N 117.368 117.368 118.971 -1.603 RESID 108 (R): HA 3.994 3.994 4.217 -0.223 RESID 108 (R): CA 58.682 58.682 58.247 0.435 RESID 108 (R): CB 30.287 30.287 29.893 0.394 RESID 108 (R): H 7.474 7.474 8.267 -0.793 RESID 109 (R): N 117.440 117.440 118.538 -1.098 RESID 109 (R): HA 3.900 3.900 4.038 -0.138 RESID 109 (R): CA 57.312 57.312 58.299 -0.987 RESID 109 (R): CB 31.626 31.626 31.160 0.466 RESID 109 (R): H 7.118 7.118 7.748 -0.630 RESID 110 (Y): N 116.060 116.060 117.831 -1.771 RESID 110 (Y): HA 5.265 5.265 5.150 0.115 RESID 110 (Y): CA 54.188 54.188 54.303 -0.115 RESID 110 (Y): CB 38.484 38.484 38.513 -0.029 RESID 110 (Y): H 8.707 8.707 8.246 0.461 RESID 111 (P): HA 4.388 4.388 4.723 -0.335 RESID 111 (P): CA 64.847 64.847 64.290 0.557 RESID 111 (P): CB 31.381 31.381 32.178 -0.798 RESID 112 (H): N 115.542 115.542 114.497 1.045 RESID 112 (H): HA 4.482 4.482 4.557 -0.075 RESID 112 (H): CA 58.498 58.498 56.992 1.506 RESID 112 (H): CB 29.654 29.654 28.505 1.149 RESID 112 (H): H 8.196 8.196 8.425 -0.229 RESID 113 (L): N 120.583 120.583 120.280 0.303 RESID 113 (L): HA 4.165 4.165 4.359 -0.194 RESID 113 (L): CA 54.013 54.013 54.954 -0.941 RESID 113 (L): CB 41.669 41.669 41.699 -0.030 RESID 113 (L): H 7.527 7.527 7.293 0.234 N HA C CA CB H RESID 60 (L): 0.173 -0.303 ----- -0.535 -1.353 -0.042 RESID 61 (A): 2.798 -0.517 ----- -0.636 -1.709 0.091 RESID 62 (A): 4.835 -0.446 ----- 1.446 -2.147 -0.511 RESID 63 (L): -0.799 -0.153 ----- -1.183 -1.312 -0.415 RESID 64 (H): 3.123 -0.464 ----- 1.079 -0.261 -0.374 RESID 65 (A): ----- -0.118 ----- 0.793 0.324 ----- RESID 66 (E): -3.459 0.105 ----- -0.296 0.076 -0.240 RESID 68 (P): ----- -0.070 ----- -0.365 0.380 ----- RESID 69 (L): -1.232 -0.038 ----- -1.244 -0.620 0.477 RESID 70 (A): -0.682 -0.800 ----- 0.192 -0.730 -0.317 RESID 71 (G): -4.972 ----- ----- 0.066 ----- -0.042 RESID 72 (L): -0.681 -0.207 ----- 0.431 -1.683 0.199 RESID 73 (P): ----- 0.073 ----- -1.301 -0.715 ----- RESID 74 (V): 1.868 -0.275 ----- 1.977 -0.637 -0.413 RESID 75 (T): -0.043 0.377 ----- 0.153 -59.796 1.181 RESID 76 (R): ----- -0.127 ----- ----- ----- -0.383 RESID 77 (S): -0.293 -0.140 ----- -0.672 -0.219 0.251 RESID 78 (D): -1.823 -0.017 ----- 0.633 2.854 -0.807 RESID 79 (A): -2.201 -0.247 ----- -0.361 1.298 -0.519 RESID 80 (R): -3.019 -0.308 ----- 1.907 -0.141 -0.246 RESID 81 (V): -0.382 -0.411 ----- 0.680 0.038 -0.811 RESID 82 (L): -2.967 0.092 ----- -0.412 -0.015 -0.798 RESID 83 (I): 1.436 -0.048 ----- 0.048 0.641 0.155 RESID 84 (F): 2.655 -0.005 ----- 1.957 0.496 0.083 RESID 85 (N): 0.101 0.392 ----- -0.607 -0.644 0.268 RESID 86 (E): -0.698 0.078 ----- -0.294 0.506 -0.172 RESID 87 (W): 0.511 -0.156 ----- -0.276 -1.580 -0.576 RESID 88 (E): -1.462 -0.421 ----- -0.193 0.445 -0.085 RESID 89 (E): -3.573 0.138 ----- -1.171 0.141 -0.733 RESID 90 (R): 2.283 -0.016 ----- -0.022 0.895 0.323 RESID 91 (K): -0.176 0.059 ----- -1.294 -0.535 0.474 RESID 92 (K): 0.823 -0.306 ----- 0.317 -0.222 -0.803 RESID 93 (S): -3.328 0.097 ----- -1.968 -0.090 -0.439 RESID 94 (D): 0.275 -0.177 ----- -1.420 -1.755 -0.881 RESID 95 (P): ----- ----- ----- -0.255 -0.891 ----- RESID 96 (W): -0.844 0.083 ----- 0.444 0.392 -0.547 RESID 97 (L): 1.636 0.716 ----- 1.675 0.118 0.285 RESID 98 (R): 5.439 -0.139 ----- 0.786 -0.977 0.541 RESID 99 (L): 2.681 -0.588 ----- -0.046 -1.047 0.104 RESID 100 (D): -0.771 -0.193 ----- -1.110 -1.624 -0.626 RESID 101 (M): 2.597 -0.100 ----- -0.877 0.067 0.676 RESID 102 (S): -2.350 -0.307 ----- 1.055 0.480 0.122 RESID 103 (D): -1.308 -0.125 ----- 0.100 -1.314 -0.071 RESID 104 (K): -2.761 -0.402 ----- 0.881 0.000 -0.524 RESID 105 (A): -0.318 -0.212 ----- 0.228 -0.377 -0.301 RESID 106 (I): -0.344 -0.391 ----- 1.627 -0.140 0.128 RESID 107 (F): -1.233 -0.404 ----- -1.631 -0.469 0.287 RESID 108 (R): -1.603 -0.223 ----- 0.435 0.394 -0.793 RESID 109 (R): -1.098 -0.138 ----- -0.987 0.466 -0.630 RESID 110 (Y): -1.771 0.115 ----- -0.115 -0.029 0.461 RESID 111 (P): ----- -0.335 ----- 0.557 -0.798 ----- RESID 112 (H): 1.045 -0.075 ----- 1.506 1.149 -0.229 RESID 113 (L): 0.303 -0.194 ----- -0.941 -0.030 0.234 DATA CS_STAT_INFO N RMS: 2.164 ppm Count: 48 Average Difference: 0.251 +/- 2.172 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 56 Average Difference: 0.115 +/- 0.288 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: 0.972 ppm Count: 53 Average Difference: -0.005 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 8.344 ppm Count: 52 Average Difference: 1.388 +/- 8.308 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 49 Average Difference: 0.146 +/- 0.464 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 122.411 0.899 RESID 59 (A): HA 4.232 4.232 4.703 -0.471 RESID 59 (A): CA 52.274 52.274 52.614 -0.340 RESID 59 (A): CB 19.623 19.623 19.042 0.581 RESID 59 (A): H 7.894 7.894 8.087 -0.193 RESID 60 (L): N 120.936 120.936 119.040 1.896 RESID 60 (L): HA 4.364 4.364 4.195 0.169 RESID 60 (L): CA 54.130 54.130 55.603 -1.473 RESID 60 (L): CB 43.209 43.209 42.049 1.160 RESID 60 (L): H 8.046 8.046 8.088 -0.042 RESID 61 (A): N 125.460 125.460 120.606 4.854 RESID 61 (A): HA 4.364 4.364 4.384 -0.020 RESID 61 (A): CA 51.176 51.176 51.410 -0.234 RESID 61 (A): CB 20.172 20.172 19.658 0.514 RESID 61 (A): H 8.338 8.338 7.422 0.916 RESID 62 (A): N 127.765 127.765 126.039 1.726 RESID 62 (A): HA 4.394 4.394 4.672 -0.278 RESID 62 (A): CA 51.888 51.888 50.860 1.028 RESID 62 (A): CB 18.806 18.806 20.937 -2.131 RESID 62 (A): H 8.487 8.487 8.985 -0.498 RESID 63 (L): N 120.199 120.199 120.660 -0.461 RESID 63 (L): HA 4.828 4.828 4.941 -0.113 RESID 63 (L): CA 51.852 51.852 52.922 -1.070 RESID 63 (L): CB 44.081 44.081 45.624 -1.543 RESID 63 (L): H 7.927 7.927 8.257 -0.330 RESID 64 (H): N 122.277 122.277 119.433 2.844 RESID 64 (H): HA 4.114 4.114 4.564 -0.450 RESID 64 (H): CA 58.038 58.038 57.034 1.004 RESID 64 (H): CB 31.228 31.228 31.223 0.006 RESID 64 (H): H 8.477 8.477 8.816 -0.339 RESID 65 (A): HA 4.339 4.339 4.404 -0.065 RESID 65 (A): CA 53.281 53.281 52.874 0.407 RESID 65 (A): CB 20.276 20.276 19.828 0.448 RESID 66 (E): N 113.868 113.868 116.521 -2.653 RESID 66 (E): HA 4.619 4.619 4.514 0.105 RESID 66 (E): CA 54.727 54.727 55.079 -0.352 RESID 66 (E): CB 32.894 32.894 32.865 0.029 RESID 66 (E): H 7.759 7.759 8.059 -0.300 RESID 68 (P): HA 4.219 4.219 4.245 -0.026 RESID 68 (P): CA 64.664 64.664 65.056 -0.392 RESID 68 (P): CB 32.066 32.066 31.738 0.328 RESID 69 (L): N 117.262 117.262 117.427 -0.165 RESID 69 (L): HA 4.182 4.182 4.386 -0.204 RESID 69 (L): CA 52.430 52.430 53.396 -0.966 RESID 69 (L): CB 40.907 40.907 41.234 -0.327 RESID 69 (L): H 8.439 8.439 7.878 0.561 RESID 70 (A): N 120.426 120.426 121.589 -1.163 RESID 70 (A): HA 3.411 3.411 4.114 -0.703 RESID 70 (A): CA 53.685 53.685 53.464 0.221 RESID 70 (A): CB 17.914 17.914 18.699 -0.785 RESID 70 (A): H 7.113 7.113 7.583 -0.470 RESID 71 (G): N 108.911 108.911 113.252 -4.341 RESID 71 (G): CA 45.215 45.215 45.022 0.193 RESID 71 (G): H 8.856 8.856 8.987 -0.131 RESID 72 (L): N 120.000 120.000 120.760 -0.760 RESID 72 (L): HA 4.769 4.769 4.998 -0.229 RESID 72 (L): CA 51.972 51.972 51.576 0.396 RESID 72 (L): CB 41.255 41.255 42.951 -1.696 RESID 72 (L): H 8.136 8.136 7.937 0.199 RESID 73 (P): HA 4.739 4.739 4.677 0.062 RESID 73 (P): CA 61.456 61.456 62.804 -1.348 RESID 73 (P): CB 31.245 31.245 32.010 -0.765 RESID 74 (V): N 121.723 121.723 119.562 2.161 RESID 74 (V): HA 3.446 3.446 3.909 -0.463 RESID 74 (V): CA 65.744 65.744 63.607 2.137 RESID 74 (V): CB 31.236 31.236 31.954 -0.718 RESID 74 (V): H 7.710 7.710 8.114 -0.404 RESID 75 (T): N 108.893 108.893 109.012 -0.119 RESID 75 (T): HA 4.937 4.937 4.540 0.397 RESID 75 (T): CA 59.892 59.892 59.674 0.218 RESID 75 (T): CB 12.018 12.018 71.837 -59.819 RESID 75 (T): H 8.710 8.710 7.501 1.209 RESID 76 (R): HA 3.873 3.873 3.960 -0.087 RESID 76 (R): H 8.447 8.447 8.839 -0.392 RESID 77 (S): N 114.482 114.482 114.045 0.437 RESID 77 (S): HA 4.061 4.061 4.178 -0.117 RESID 77 (S): CA 60.467 60.467 61.353 -0.886 RESID 77 (S): CB 62.449 62.449 62.554 -0.105 RESID 77 (S): H 8.105 8.105 7.963 0.142 RESID 78 (D): N 120.538 120.538 121.927 -1.389 RESID 78 (D): HA 4.333 4.333 4.308 0.025 RESID 78 (D): CA 58.020 58.020 57.252 0.768 RESID 78 (D): CB 43.252 43.252 40.394 2.858 RESID 78 (D): H 7.300 7.300 8.153 -0.853 RESID 79 (A): N 120.614 120.614 122.793 -2.179 RESID 79 (A): HA 3.672 3.672 3.848 -0.176 RESID 79 (A): CA 54.886 54.886 55.217 -0.331 RESID 79 (A): CB 19.628 19.628 18.317 1.311 RESID 79 (A): H 7.767 7.767 8.287 -0.520 RESID 80 (R): N 116.203 116.203 119.168 -2.965 RESID 80 (R): HA 3.732 3.732 4.056 -0.324 RESID 80 (R): CA 61.441 61.441 59.417 2.023 RESID 80 (R): CB 30.266 30.266 30.390 -0.124 RESID 80 (R): H 7.981 7.981 8.156 -0.175 RESID 81 (V): N 119.192 119.192 120.136 -0.944 RESID 81 (V): HA 3.582 3.582 3.938 -0.356 RESID 81 (V): CA 66.909 66.909 66.681 0.228 RESID 81 (V): CB 31.668 31.668 31.719 -0.051 RESID 81 (V): H 7.338 7.338 8.297 -0.959 RESID 82 (L): N 118.722 118.722 121.387 -2.665 RESID 82 (L): HA 4.044 4.044 3.918 0.126 RESID 82 (L): CA 58.356 58.356 58.676 -0.320 RESID 82 (L): CB 41.627 41.627 41.647 -0.020 RESID 82 (L): H 7.599 7.599 8.338 -0.739 RESID 83 (I): N 120.893 120.893 119.753 1.140 RESID 83 (I): HA 3.642 3.642 3.752 -0.110 RESID 83 (I): CA 65.669 65.669 65.542 0.127 RESID 83 (I): CB 38.579 38.579 37.998 0.580 RESID 83 (I): H 8.546 8.546 8.345 0.201 RESID 84 (F): N 123.343 123.343 120.373 2.970 RESID 84 (F): HA 4.084 4.084 4.069 0.015 RESID 84 (F): CA 62.593 62.593 60.195 2.398 RESID 84 (F): CB 39.211 39.211 38.662 0.549 RESID 84 (F): H 8.622 8.622 8.461 0.161 RESID 85 (N): N 118.037 118.037 118.080 -0.043 RESID 85 (N): HA 4.426 4.426 4.113 0.313 RESID 85 (N): CA 56.045 56.045 56.850 -0.805 RESID 85 (N): CB 37.785 37.785 38.556 -0.771 RESID 85 (N): H 8.834 8.834 8.604 0.230 RESID 86 (E): N 121.098 121.098 121.926 -0.828 RESID 86 (E): HA 4.052 4.052 4.000 0.052 RESID 86 (E): CA 59.328 59.328 59.822 -0.494 RESID 86 (E): CB 30.253 30.253 29.612 0.641 RESID 86 (E): H 8.105 8.105 8.296 -0.191 RESID 87 (W): N 122.584 122.584 122.035 0.549 RESID 87 (W): HA 4.006 4.006 4.184 -0.178 RESID 87 (W): CA 61.545 61.545 61.826 -0.281 RESID 87 (W): CB 27.943 27.943 29.515 -1.572 RESID 87 (W): H 8.099 8.099 8.668 -0.569 RESID 88 (E): N 117.357 117.357 119.020 -1.663 RESID 88 (E): HA 2.919 2.919 3.466 -0.547 RESID 88 (E): CA 59.804 59.804 59.785 0.019 RESID 88 (E): CB 29.546 29.546 29.133 0.413 RESID 88 (E): H 8.440 8.440 8.665 -0.225 RESID 89 (E): N 116.109 116.109 118.967 -2.858 RESID 89 (E): HA 3.995 3.995 3.966 0.029 RESID 89 (E): CA 58.329 58.329 59.382 -1.053 RESID 89 (E): CB 29.649 29.649 29.331 0.318 RESID 89 (E): H 7.244 7.244 8.047 -0.803 RESID 90 (R): N 120.512 120.512 118.590 1.922 RESID 90 (R): HA 3.920 3.920 3.961 -0.041 RESID 90 (R): CA 58.683 58.683 58.721 -0.038 RESID 90 (R): CB 30.659 30.659 29.756 0.903 RESID 90 (R): H 8.368 8.368 8.405 -0.037 RESID 91 (K): N 120.024 120.024 120.030 -0.006 RESID 91 (K): HA 3.964 3.964 3.887 0.077 RESID 91 (K): CA 57.278 57.278 58.414 -1.136 RESID 91 (K): CB 30.582 30.582 31.217 -0.635 RESID 91 (K): H 8.491 8.491 8.021 0.470 RESID 92 (K): N 118.192 118.192 117.852 0.340 RESID 92 (K): HA 3.796 3.796 4.040 -0.244 RESID 92 (K): CA 58.976 58.976 59.184 -0.208 RESID 92 (K): CB 32.188 32.188 32.458 -0.270 RESID 92 (K): H 6.933 6.933 7.752 -0.819 RESID 93 (S): N 110.447 110.447 113.079 -2.632 RESID 93 (S): HA 4.484 4.484 4.330 0.154 RESID 93 (S): CA 58.386 58.386 60.260 -1.874 RESID 93 (S): CB 64.173 64.173 64.052 0.121 RESID 93 (S): H 7.282 7.282 7.815 -0.533 RESID 94 (D): N 120.163 120.163 119.519 0.644 RESID 94 (D): HA 4.872 4.872 4.987 -0.115 RESID 94 (D): CA 51.157 51.157 52.442 -1.285 RESID 94 (D): CB 41.256 41.256 43.067 -1.811 RESID 94 (D): H 7.303 7.303 8.033 -0.730 RESID 95 (P): CA 63.871 63.871 64.014 -0.144 RESID 95 (P): CB 31.497 31.497 32.221 -0.724 RESID 96 (W): N 117.486 117.486 117.485 0.001 RESID 96 (W): HA 4.637 4.637 4.636 0.001 RESID 96 (W): CA 56.061 56.061 55.995 0.066 RESID 96 (W): CB 28.605 28.605 28.219 0.386 RESID 96 (W): H 7.484 7.484 7.971 -0.487 RESID 97 (L): N 123.510 123.510 121.827 1.683 RESID 97 (L): HA 4.098 4.098 3.181 0.917 RESID 97 (L): CA 56.024 56.024 54.662 1.362 RESID 97 (L): CB 42.893 42.893 42.498 0.395 RESID 97 (L): H 7.137 7.137 6.726 0.411 RESID 98 (R): N 129.724 129.724 124.173 5.551 RESID 98 (R): HA 4.486 4.486 4.690 -0.204 RESID 98 (R): CA 55.622 55.622 54.579 1.043 RESID 98 (R): CB 31.229 31.229 32.317 -1.088 RESID 98 (R): H 8.825 8.825 8.306 0.519 RESID 99 (L): N 127.814 127.814 124.352 3.462 RESID 99 (L): HA 3.586 3.586 4.194 -0.608 RESID 99 (L): CA 54.352 54.352 54.367 -0.015 RESID 99 (L): CB 40.485 40.485 41.696 -1.210 RESID 99 (L): H 8.236 8.236 8.126 0.110 RESID 100 (D): N 126.633 126.633 127.592 -0.959 RESID 100 (D): HA 4.646 4.646 4.856 -0.210 RESID 100 (D): CA 52.894 52.894 53.853 -0.959 RESID 100 (D): CB 41.224 41.224 43.101 -1.877 RESID 100 (D): H 8.018 8.018 8.588 -0.570 RESID 101 (M): N 122.473 122.473 119.577 2.896 RESID 101 (M): HA 4.481 4.481 4.635 -0.154 RESID 101 (M): CA 53.398 53.398 54.535 -1.137 RESID 101 (M): CB 33.296 33.296 33.076 0.220 RESID 101 (M): H 8.639 8.639 8.006 0.633 RESID 102 (S): N 116.243 116.243 117.484 -1.241 RESID 102 (S): HA 4.114 4.114 4.274 -0.160 RESID 102 (S): CA 58.709 58.709 57.394 1.315 RESID 102 (S): CB 64.701 64.701 64.793 -0.092 RESID 102 (S): H 8.096 8.096 8.076 0.020 RESID 103 (D): N 121.639 121.639 123.834 -2.195 RESID 103 (D): HA 3.724 3.724 3.918 -0.194 RESID 103 (D): CA 57.296 57.296 56.462 0.834 RESID 103 (D): CB 38.720 38.720 40.178 -1.458 RESID 103 (D): H 8.669 8.669 8.784 -0.115 RESID 104 (K): N 116.276 116.276 119.620 -3.344 RESID 104 (K): HA 3.678 3.678 4.006 -0.328 RESID 104 (K): CA 59.833 59.833 59.072 0.761 RESID 104 (K): CB 32.090 32.090 32.224 -0.134 RESID 104 (K): H 7.775 7.775 7.474 0.301 RESID 105 (A): N 122.257 122.257 122.542 -0.285 RESID 105 (A): HA 3.873 3.873 4.092 -0.219 RESID 105 (A): CA 55.008 55.008 54.764 0.244 RESID 105 (A): CB 17.741 17.741 18.130 -0.389 RESID 105 (A): H 7.266 7.266 7.602 -0.336 RESID 106 (I): N 119.452 119.452 119.870 -0.418 RESID 106 (I): HA 3.419 3.419 3.826 -0.407 RESID 106 (I): CA 65.971 65.971 64.488 1.483 RESID 106 (I): CB 37.430 37.430 37.583 -0.153 RESID 106 (I): H 7.974 7.974 7.770 0.204 RESID 107 (F): N 117.814 117.814 118.867 -1.053 RESID 107 (F): HA 4.368 4.368 4.683 -0.315 RESID 107 (F): CA 56.844 56.844 58.576 -1.732 RESID 107 (F): CB 37.150 37.150 37.707 -0.557 RESID 107 (F): H 8.434 8.434 8.183 0.251 RESID 108 (R): N 117.368 117.368 120.181 -2.813 RESID 108 (R): HA 3.994 3.994 4.120 -0.126 RESID 108 (R): CA 58.682 58.682 58.895 -0.213 RESID 108 (R): CB 30.287 30.287 30.291 -0.004 RESID 108 (R): H 7.474 7.474 8.200 -0.726 RESID 109 (R): N 117.440 117.440 116.937 0.503 RESID 109 (R): HA 3.900 3.900 3.938 -0.038 RESID 109 (R): CA 57.312 57.312 58.209 -0.897 RESID 109 (R): CB 31.626 31.626 30.917 0.709 RESID 109 (R): H 7.118 7.118 7.669 -0.551 RESID 110 (Y): N 116.060 116.060 116.368 -0.308 RESID 110 (Y): HA 5.265 5.265 5.154 0.111 RESID 110 (Y): CA 54.188 54.188 54.701 -0.513 RESID 110 (Y): CB 38.484 38.484 38.434 0.050 RESID 110 (Y): H 8.707 8.707 8.090 0.617 RESID 111 (P): HA 4.388 4.388 4.680 -0.292 RESID 111 (P): CA 64.847 64.847 64.335 0.512 RESID 111 (P): CB 31.381 31.381 32.076 -0.695 RESID 112 (H): N 115.542 115.542 114.649 0.893 RESID 112 (H): HA 4.482 4.482 4.527 -0.045 RESID 112 (H): CA 58.498 58.498 57.243 1.255 RESID 112 (H): CB 29.654 29.654 28.536 1.118 RESID 112 (H): H 8.196 8.196 8.413 -0.217 RESID 113 (L): N 120.583 120.583 119.983 0.600 RESID 113 (L): HA 4.165 4.165 4.357 -0.192 RESID 113 (L): CA 54.013 54.013 55.046 -1.033 RESID 113 (L): CB 41.669 41.669 41.553 0.116 RESID 113 (L): H 7.527 7.527 7.434 0.093 N HA C CA CB H RESID 60 (L): 1.896 0.169 ----- -1.473 1.160 -0.042 RESID 61 (A): 4.854 -0.020 ----- -0.234 0.514 0.916 RESID 62 (A): 1.726 -0.278 ----- 1.028 -2.131 -0.498 RESID 63 (L): -0.461 -0.113 ----- -1.070 -1.543 -0.330 RESID 64 (H): 2.844 -0.450 ----- 1.004 0.006 -0.339 RESID 65 (A): ----- -0.065 ----- 0.407 0.448 ----- RESID 66 (E): -2.653 0.105 ----- -0.352 0.029 -0.300 RESID 68 (P): ----- -0.026 ----- -0.392 0.328 ----- RESID 69 (L): -0.165 -0.204 ----- -0.966 -0.327 0.561 RESID 70 (A): -1.163 -0.703 ----- 0.221 -0.785 -0.470 RESID 71 (G): -4.341 ----- ----- 0.193 ----- -0.131 RESID 72 (L): -0.760 -0.229 ----- 0.396 -1.696 0.199 RESID 73 (P): ----- 0.062 ----- -1.348 -0.765 ----- RESID 74 (V): 2.161 -0.463 ----- 2.137 -0.718 -0.404 RESID 75 (T): -0.119 0.397 ----- 0.218 -59.819 1.209 RESID 76 (R): ----- -0.087 ----- ----- ----- -0.392 RESID 77 (S): 0.437 -0.117 ----- -0.886 -0.105 0.142 RESID 78 (D): -1.389 0.025 ----- 0.768 2.858 -0.853 RESID 79 (A): -2.179 -0.176 ----- -0.331 1.311 -0.520 RESID 80 (R): -2.965 -0.324 ----- 2.023 -0.124 -0.175 RESID 81 (V): -0.944 -0.356 ----- 0.228 -0.051 -0.959 RESID 82 (L): -2.665 0.126 ----- -0.320 -0.020 -0.739 RESID 83 (I): 1.140 -0.110 ----- 0.127 0.580 0.201 RESID 84 (F): 2.970 0.015 ----- 2.398 0.549 0.161 RESID 85 (N): -0.043 0.313 ----- -0.805 -0.771 0.230 RESID 86 (E): -0.828 0.052 ----- -0.494 0.641 -0.191 RESID 87 (W): 0.549 -0.178 ----- -0.281 -1.572 -0.569 RESID 88 (E): -1.663 -0.547 ----- 0.019 0.413 -0.225 RESID 89 (E): -2.858 0.029 ----- -1.053 0.318 -0.803 RESID 90 (R): 1.922 -0.041 ----- -0.038 0.903 -0.037 RESID 91 (K): -0.006 0.077 ----- -1.136 -0.635 0.470 RESID 92 (K): 0.340 -0.244 ----- -0.208 -0.270 -0.819 RESID 93 (S): -2.632 0.154 ----- -1.874 0.121 -0.533 RESID 94 (D): 0.644 -0.115 ----- -1.285 -1.811 -0.730 RESID 95 (P): ----- ----- ----- -0.144 -0.724 ----- RESID 96 (W): 0.001 0.001 ----- 0.066 0.386 -0.487 RESID 97 (L): 1.683 0.917 ----- 1.362 0.395 0.411 RESID 98 (R): 5.551 -0.204 ----- 1.043 -1.088 0.519 RESID 99 (L): 3.462 -0.608 ----- -0.015 -1.210 0.110 RESID 100 (D): -0.959 -0.210 ----- -0.959 -1.877 -0.570 RESID 101 (M): 2.896 -0.154 ----- -1.137 0.220 0.633 RESID 102 (S): -1.241 -0.160 ----- 1.315 -0.092 0.020 RESID 103 (D): -2.195 -0.194 ----- 0.834 -1.458 -0.115 RESID 104 (K): -3.344 -0.328 ----- 0.761 -0.134 0.301 RESID 105 (A): -0.285 -0.219 ----- 0.244 -0.389 -0.336 RESID 106 (I): -0.418 -0.407 ----- 1.483 -0.153 0.204 RESID 107 (F): -1.053 -0.315 ----- -1.732 -0.557 0.251 RESID 108 (R): -2.813 -0.126 ----- -0.213 -0.004 -0.726 RESID 109 (R): 0.503 -0.038 ----- -0.897 0.709 -0.551 RESID 110 (Y): -0.308 0.111 ----- -0.513 0.050 0.617 RESID 111 (P): ----- -0.292 ----- 0.512 -0.695 ----- RESID 112 (H): 0.893 -0.045 ----- 1.255 1.118 -0.217 RESID 113 (L): 0.600 -0.192 ----- -1.033 0.116 0.093 DATA CS_STAT_INFO N RMS: 2.101 ppm Count: 48 Average Difference: 0.052 +/- 2.123 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 56 Average Difference: 0.087 +/- 0.294 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: 0.982 ppm Count: 53 Average Difference: 0.028 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 8.347 ppm Count: 52 Average Difference: 1.303 +/- 8.325 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 49 Average Difference: 0.122 +/- 0.489 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 122.012 1.298 RESID 59 (A): HA 4.232 4.232 4.651 -0.419 RESID 59 (A): CA 52.274 52.274 51.978 0.296 RESID 59 (A): CB 19.623 19.623 19.327 0.296 RESID 59 (A): H 7.894 7.894 8.205 -0.311 RESID 60 (L): N 120.936 120.936 114.842 6.094 RESID 60 (L): HA 4.364 4.364 4.331 0.033 RESID 60 (L): CA 54.130 54.130 54.908 -0.778 RESID 60 (L): CB 43.209 43.209 41.027 2.182 RESID 60 (L): H 8.046 8.046 7.657 0.389 RESID 61 (A): N 125.460 125.460 121.821 3.639 RESID 61 (A): HA 4.364 4.364 4.258 0.106 RESID 61 (A): CA 51.176 51.176 51.862 -0.686 RESID 61 (A): CB 20.172 20.172 19.558 0.614 RESID 61 (A): H 8.338 8.338 7.564 0.774 RESID 62 (A): N 127.765 127.765 126.767 0.998 RESID 62 (A): HA 4.394 4.394 4.662 -0.268 RESID 62 (A): CA 51.888 51.888 50.842 1.046 RESID 62 (A): CB 18.806 18.806 20.982 -2.176 RESID 62 (A): H 8.487 8.487 8.915 -0.428 RESID 63 (L): N 120.199 120.199 120.922 -0.723 RESID 63 (L): HA 4.828 4.828 4.973 -0.145 RESID 63 (L): CA 51.852 51.852 53.005 -1.153 RESID 63 (L): CB 44.081 44.081 45.392 -1.311 RESID 63 (L): H 7.927 7.927 8.286 -0.359 RESID 64 (H): N 122.277 122.277 119.249 3.028 RESID 64 (H): HA 4.114 4.114 4.570 -0.456 RESID 64 (H): CA 58.038 58.038 56.986 1.052 RESID 64 (H): CB 31.228 31.228 31.486 -0.258 RESID 64 (H): H 8.477 8.477 8.840 -0.363 RESID 65 (A): HA 4.339 4.339 4.442 -0.103 RESID 65 (A): CA 53.281 53.281 52.311 0.970 RESID 65 (A): CB 20.276 20.276 20.067 0.209 RESID 66 (E): N 113.868 113.868 117.527 -3.659 RESID 66 (E): HA 4.619 4.619 4.569 0.050 RESID 66 (E): CA 54.727 54.727 55.441 -0.714 RESID 66 (E): CB 32.894 32.894 32.389 0.505 RESID 66 (E): H 7.759 7.759 7.922 -0.163 RESID 68 (P): HA 4.219 4.219 4.283 -0.064 RESID 68 (P): CA 64.664 64.664 65.037 -0.373 RESID 68 (P): CB 32.066 32.066 31.683 0.383 RESID 69 (L): N 117.262 117.262 118.272 -1.010 RESID 69 (L): HA 4.182 4.182 4.197 -0.015 RESID 69 (L): CA 52.430 52.430 53.526 -1.096 RESID 69 (L): CB 40.907 40.907 41.248 -0.341 RESID 69 (L): H 8.439 8.439 7.925 0.514 RESID 70 (A): N 120.426 120.426 121.060 -0.634 RESID 70 (A): HA 3.411 3.411 4.211 -0.800 RESID 70 (A): CA 53.685 53.685 53.482 0.203 RESID 70 (A): CB 17.914 17.914 18.621 -0.707 RESID 70 (A): H 7.113 7.113 7.426 -0.313 RESID 71 (G): N 108.911 108.911 112.696 -3.785 RESID 71 (G): CA 45.215 45.215 45.050 0.166 RESID 71 (G): H 8.856 8.856 8.792 0.064 RESID 72 (L): N 120.000 120.000 121.639 -1.639 RESID 72 (L): HA 4.769 4.769 4.937 -0.168 RESID 72 (L): CA 51.972 51.972 51.575 0.397 RESID 72 (L): CB 41.255 41.255 42.857 -1.602 RESID 72 (L): H 8.136 8.136 8.049 0.087 RESID 73 (P): HA 4.739 4.739 4.659 0.080 RESID 73 (P): CA 61.456 61.456 62.814 -1.358 RESID 73 (P): CB 31.245 31.245 31.988 -0.742 RESID 74 (V): N 121.723 121.723 121.019 0.704 RESID 74 (V): HA 3.446 3.446 3.724 -0.278 RESID 74 (V): CA 65.744 65.744 64.251 1.493 RESID 74 (V): CB 31.236 31.236 31.939 -0.702 RESID 74 (V): H 7.710 7.710 8.148 -0.438 RESID 75 (T): N 108.893 108.893 112.746 -3.853 RESID 75 (T): HA 4.937 4.937 4.618 0.319 RESID 75 (T): CA 59.892 59.892 59.271 0.621 RESID 75 (T): CB 12.018 12.018 70.789 -58.771 RESID 75 (T): H 8.710 8.710 8.203 0.507 RESID 76 (R): HA 3.873 3.873 4.061 -0.188 RESID 76 (R): H 8.447 8.447 8.861 -0.414 RESID 77 (S): N 114.482 114.482 116.074 -1.592 RESID 77 (S): HA 4.061 4.061 4.177 -0.116 RESID 77 (S): CA 60.467 60.467 61.320 -0.853 RESID 77 (S): CB 62.449 62.449 62.847 -0.398 RESID 77 (S): H 8.105 8.105 7.926 0.179 RESID 78 (D): N 120.538 120.538 122.717 -2.179 RESID 78 (D): HA 4.333 4.333 4.387 -0.054 RESID 78 (D): CA 58.020 58.020 57.064 0.956 RESID 78 (D): CB 43.252 43.252 40.388 2.864 RESID 78 (D): H 7.300 7.300 7.750 -0.450 RESID 79 (A): N 120.614 120.614 122.976 -2.362 RESID 79 (A): HA 3.672 3.672 3.852 -0.180 RESID 79 (A): CA 54.886 54.886 55.181 -0.295 RESID 79 (A): CB 19.628 19.628 18.251 1.377 RESID 79 (A): H 7.767 7.767 8.104 -0.337 RESID 80 (R): N 116.203 116.203 119.115 -2.912 RESID 80 (R): HA 3.732 3.732 4.019 -0.287 RESID 80 (R): CA 61.441 61.441 59.591 1.850 RESID 80 (R): CB 30.266 30.266 30.414 -0.148 RESID 80 (R): H 7.981 7.981 8.226 -0.245 RESID 81 (V): N 119.192 119.192 119.692 -0.500 RESID 81 (V): HA 3.582 3.582 3.989 -0.407 RESID 81 (V): CA 66.909 66.909 66.588 0.321 RESID 81 (V): CB 31.668 31.668 31.751 -0.083 RESID 81 (V): H 7.338 7.338 8.031 -0.693 RESID 82 (L): N 118.722 118.722 121.836 -3.114 RESID 82 (L): HA 4.044 4.044 3.900 0.144 RESID 82 (L): CA 58.356 58.356 58.755 -0.399 RESID 82 (L): CB 41.627 41.627 41.605 0.022 RESID 82 (L): H 7.599 7.599 8.427 -0.828 RESID 83 (I): N 120.893 120.893 119.541 1.352 RESID 83 (I): HA 3.642 3.642 3.727 -0.085 RESID 83 (I): CA 65.669 65.669 65.583 0.086 RESID 83 (I): CB 38.579 38.579 37.932 0.647 RESID 83 (I): H 8.546 8.546 8.315 0.231 RESID 84 (F): N 123.343 123.343 120.359 2.984 RESID 84 (F): HA 4.084 4.084 4.111 -0.027 RESID 84 (F): CA 62.593 62.593 60.205 2.388 RESID 84 (F): CB 39.211 39.211 38.710 0.501 RESID 84 (F): H 8.622 8.622 8.659 -0.037 RESID 85 (N): N 118.037 118.037 118.976 -0.939 RESID 85 (N): HA 4.426 4.426 4.098 0.328 RESID 85 (N): CA 56.045 56.045 56.515 -0.470 RESID 85 (N): CB 37.785 37.785 38.559 -0.774 RESID 85 (N): H 8.834 8.834 8.604 0.230 RESID 86 (E): N 121.098 121.098 121.941 -0.843 RESID 86 (E): HA 4.052 4.052 3.997 0.055 RESID 86 (E): CA 59.328 59.328 59.673 -0.345 RESID 86 (E): CB 30.253 30.253 29.603 0.650 RESID 86 (E): H 8.105 8.105 8.184 -0.079 RESID 87 (W): N 122.584 122.584 122.172 0.412 RESID 87 (W): HA 4.006 4.006 4.200 -0.194 RESID 87 (W): CA 61.545 61.545 61.712 -0.167 RESID 87 (W): CB 27.943 27.943 29.530 -1.587 RESID 87 (W): H 8.099 8.099 8.824 -0.725 RESID 88 (E): N 117.357 117.357 119.560 -2.203 RESID 88 (E): HA 2.919 2.919 3.269 -0.350 RESID 88 (E): CA 59.804 59.804 59.590 0.214 RESID 88 (E): CB 29.546 29.546 29.118 0.428 RESID 88 (E): H 8.440 8.440 8.726 -0.286 RESID 89 (E): N 116.109 116.109 119.821 -3.712 RESID 89 (E): HA 3.995 3.995 3.888 0.107 RESID 89 (E): CA 58.329 58.329 59.472 -1.143 RESID 89 (E): CB 29.649 29.649 29.532 0.117 RESID 89 (E): H 7.244 7.244 7.996 -0.752 RESID 90 (R): N 120.512 120.512 118.279 2.233 RESID 90 (R): HA 3.920 3.920 3.966 -0.046 RESID 90 (R): CA 58.683 58.683 58.415 0.268 RESID 90 (R): CB 30.659 30.659 29.664 0.995 RESID 90 (R): H 8.368 8.368 8.056 0.312 RESID 91 (K): N 120.024 120.024 120.256 -0.232 RESID 91 (K): HA 3.964 3.964 3.960 0.004 RESID 91 (K): CA 57.278 57.278 58.704 -1.426 RESID 91 (K): CB 30.582 30.582 31.252 -0.670 RESID 91 (K): H 8.491 8.491 8.124 0.367 RESID 92 (K): N 118.192 118.192 118.534 -0.342 RESID 92 (K): HA 3.796 3.796 4.051 -0.255 RESID 92 (K): CA 58.976 58.976 58.638 0.338 RESID 92 (K): CB 32.188 32.188 32.122 0.066 RESID 92 (K): H 6.933 6.933 7.623 -0.690 RESID 93 (S): N 110.447 110.447 112.982 -2.535 RESID 93 (S): HA 4.484 4.484 4.336 0.148 RESID 93 (S): CA 58.386 58.386 60.049 -1.663 RESID 93 (S): CB 64.173 64.173 64.387 -0.214 RESID 93 (S): H 7.282 7.282 7.678 -0.396 RESID 94 (D): N 120.163 120.163 119.591 0.572 RESID 94 (D): HA 4.872 4.872 5.048 -0.176 RESID 94 (D): CA 51.157 51.157 52.816 -1.659 RESID 94 (D): CB 41.256 41.256 43.290 -2.034 RESID 94 (D): H 7.303 7.303 8.218 -0.915 RESID 95 (P): CA 63.871 63.871 64.176 -0.305 RESID 95 (P): CB 31.497 31.497 32.565 -1.068 RESID 96 (W): N 117.486 117.486 118.239 -0.753 RESID 96 (W): HA 4.637 4.637 4.578 0.059 RESID 96 (W): CA 56.061 56.061 55.773 0.288 RESID 96 (W): CB 28.605 28.605 28.171 0.434 RESID 96 (W): H 7.484 7.484 8.036 -0.552 RESID 97 (L): N 123.510 123.510 120.830 2.680 RESID 97 (L): HA 4.098 4.098 3.329 0.769 RESID 97 (L): CA 56.024 56.024 54.105 1.919 RESID 97 (L): CB 42.893 42.893 42.640 0.253 RESID 97 (L): H 7.137 7.137 6.840 0.297 RESID 98 (R): N 129.724 129.724 123.812 5.912 RESID 98 (R): HA 4.486 4.486 4.708 -0.222 RESID 98 (R): CA 55.622 55.622 54.490 1.132 RESID 98 (R): CB 31.229 31.229 31.763 -0.534 RESID 98 (R): H 8.825 8.825 8.256 0.569 RESID 99 (L): N 127.814 127.814 123.259 4.555 RESID 99 (L): HA 3.586 3.586 4.163 -0.577 RESID 99 (L): CA 54.352 54.352 54.168 0.184 RESID 99 (L): CB 40.485 40.485 41.536 -1.051 RESID 99 (L): H 8.236 8.236 8.102 0.134 RESID 100 (D): N 126.633 126.633 128.027 -1.394 RESID 100 (D): HA 4.646 4.646 4.861 -0.215 RESID 100 (D): CA 52.894 52.894 53.907 -1.014 RESID 100 (D): CB 41.224 41.224 42.871 -1.647 RESID 100 (D): H 8.018 8.018 8.603 -0.585 RESID 101 (M): N 122.473 122.473 120.163 2.310 RESID 101 (M): HA 4.481 4.481 4.610 -0.129 RESID 101 (M): CA 53.398 53.398 54.170 -0.772 RESID 101 (M): CB 33.296 33.296 32.675 0.621 RESID 101 (M): H 8.639 8.639 7.999 0.640 RESID 102 (S): N 116.243 116.243 116.487 -0.244 RESID 102 (S): HA 4.114 4.114 4.287 -0.173 RESID 102 (S): CA 58.709 58.709 57.530 1.179 RESID 102 (S): CB 64.701 64.701 64.212 0.489 RESID 102 (S): H 8.096 8.096 7.718 0.378 RESID 103 (D): N 121.639 121.639 125.941 -4.302 RESID 103 (D): HA 3.724 3.724 3.902 -0.178 RESID 103 (D): CA 57.296 57.296 57.424 -0.128 RESID 103 (D): CB 38.720 38.720 40.459 -1.739 RESID 103 (D): H 8.669 8.669 8.623 0.046 RESID 104 (K): N 116.276 116.276 118.987 -2.711 RESID 104 (K): HA 3.678 3.678 4.067 -0.389 RESID 104 (K): CA 59.833 59.833 58.798 1.035 RESID 104 (K): CB 32.090 32.090 31.823 0.267 RESID 104 (K): H 7.775 7.775 7.448 0.327 RESID 105 (A): N 122.257 122.257 122.359 -0.102 RESID 105 (A): HA 3.873 3.873 4.088 -0.215 RESID 105 (A): CA 55.008 55.008 54.806 0.202 RESID 105 (A): CB 17.741 17.741 18.062 -0.321 RESID 105 (A): H 7.266 7.266 7.565 -0.299 RESID 106 (I): N 119.452 119.452 119.785 -0.333 RESID 106 (I): HA 3.419 3.419 3.853 -0.434 RESID 106 (I): CA 65.971 65.971 64.417 1.554 RESID 106 (I): CB 37.430 37.430 37.585 -0.155 RESID 106 (I): H 7.974 7.974 7.780 0.194 RESID 107 (F): N 117.814 117.814 119.154 -1.340 RESID 107 (F): HA 4.368 4.368 4.684 -0.316 RESID 107 (F): CA 56.844 56.844 58.482 -1.638 RESID 107 (F): CB 37.150 37.150 37.570 -0.420 RESID 107 (F): H 8.434 8.434 8.260 0.174 RESID 108 (R): N 117.368 117.368 118.942 -1.574 RESID 108 (R): HA 3.994 3.994 4.204 -0.210 RESID 108 (R): CA 58.682 58.682 58.223 0.459 RESID 108 (R): CB 30.287 30.287 29.837 0.450 RESID 108 (R): H 7.474 7.474 8.226 -0.752 RESID 109 (R): N 117.440 117.440 117.033 0.407 RESID 109 (R): HA 3.900 3.900 3.982 -0.082 RESID 109 (R): CA 57.312 57.312 58.154 -0.842 RESID 109 (R): CB 31.626 31.626 30.875 0.751 RESID 109 (R): H 7.118 7.118 7.733 -0.615 RESID 110 (Y): N 116.060 116.060 116.678 -0.618 RESID 110 (Y): HA 5.265 5.265 5.137 0.128 RESID 110 (Y): CA 54.188 54.188 54.766 -0.578 RESID 110 (Y): CB 38.484 38.484 38.650 -0.166 RESID 110 (Y): H 8.707 8.707 8.186 0.521 RESID 111 (P): HA 4.388 4.388 4.701 -0.313 RESID 111 (P): CA 64.847 64.847 64.275 0.572 RESID 111 (P): CB 31.381 31.381 32.133 -0.752 RESID 112 (H): N 115.542 115.542 112.349 3.193 RESID 112 (H): HA 4.482 4.482 4.546 -0.064 RESID 112 (H): CA 58.498 58.498 56.743 1.755 RESID 112 (H): CB 29.654 29.654 28.743 0.911 RESID 112 (H): H 8.196 8.196 8.331 -0.135 RESID 113 (L): N 120.583 120.583 119.970 0.613 RESID 113 (L): HA 4.165 4.165 4.286 -0.121 RESID 113 (L): CA 54.013 54.013 55.302 -1.289 RESID 113 (L): CB 41.669 41.669 41.976 -0.307 RESID 113 (L): H 7.527 7.527 7.500 0.027 N HA C CA CB H RESID 60 (L): 6.094 0.033 ----- -0.778 2.182 0.389 RESID 61 (A): 3.639 0.106 ----- -0.686 0.614 0.774 RESID 62 (A): 0.998 -0.268 ----- 1.046 -2.176 -0.428 RESID 63 (L): -0.723 -0.145 ----- -1.153 -1.311 -0.359 RESID 64 (H): 3.028 -0.456 ----- 1.052 -0.258 -0.363 RESID 65 (A): ----- -0.103 ----- 0.970 0.209 ----- RESID 66 (E): -3.659 0.050 ----- -0.714 0.505 -0.163 RESID 68 (P): ----- -0.064 ----- -0.373 0.383 ----- RESID 69 (L): -1.010 -0.015 ----- -1.096 -0.341 0.514 RESID 70 (A): -0.634 -0.800 ----- 0.203 -0.707 -0.313 RESID 71 (G): -3.785 ----- ----- 0.166 ----- 0.064 RESID 72 (L): -1.639 -0.168 ----- 0.397 -1.602 0.087 RESID 73 (P): ----- 0.080 ----- -1.358 -0.742 ----- RESID 74 (V): 0.704 -0.278 ----- 1.493 -0.702 -0.438 RESID 75 (T): -3.853 0.319 ----- 0.621 -58.771 0.507 RESID 76 (R): ----- -0.188 ----- ----- ----- -0.414 RESID 77 (S): -1.592 -0.116 ----- -0.853 -0.398 0.179 RESID 78 (D): -2.179 -0.054 ----- 0.956 2.864 -0.450 RESID 79 (A): -2.362 -0.180 ----- -0.295 1.377 -0.337 RESID 80 (R): -2.912 -0.287 ----- 1.850 -0.148 -0.245 RESID 81 (V): -0.500 -0.407 ----- 0.321 -0.083 -0.693 RESID 82 (L): -3.114 0.144 ----- -0.399 0.022 -0.828 RESID 83 (I): 1.352 -0.085 ----- 0.086 0.647 0.231 RESID 84 (F): 2.984 -0.027 ----- 2.388 0.501 -0.037 RESID 85 (N): -0.939 0.328 ----- -0.470 -0.774 0.230 RESID 86 (E): -0.843 0.055 ----- -0.345 0.650 -0.079 RESID 87 (W): 0.412 -0.194 ----- -0.167 -1.587 -0.725 RESID 88 (E): -2.203 -0.350 ----- 0.214 0.428 -0.286 RESID 89 (E): -3.712 0.107 ----- -1.143 0.117 -0.752 RESID 90 (R): 2.233 -0.046 ----- 0.268 0.995 0.312 RESID 91 (K): -0.232 0.004 ----- -1.426 -0.670 0.367 RESID 92 (K): -0.342 -0.255 ----- 0.338 0.066 -0.690 RESID 93 (S): -2.535 0.148 ----- -1.663 -0.214 -0.396 RESID 94 (D): 0.572 -0.176 ----- -1.659 -2.034 -0.915 RESID 95 (P): ----- ----- ----- -0.305 -1.068 ----- RESID 96 (W): -0.753 0.059 ----- 0.288 0.434 -0.552 RESID 97 (L): 2.680 0.769 ----- 1.919 0.253 0.297 RESID 98 (R): 5.912 -0.222 ----- 1.132 -0.534 0.569 RESID 99 (L): 4.555 -0.577 ----- 0.184 -1.051 0.134 RESID 100 (D): -1.394 -0.215 ----- -1.014 -1.647 -0.585 RESID 101 (M): 2.310 -0.129 ----- -0.772 0.621 0.640 RESID 102 (S): -0.244 -0.173 ----- 1.179 0.489 0.378 RESID 103 (D): -4.302 -0.178 ----- -0.128 -1.739 0.046 RESID 104 (K): -2.711 -0.389 ----- 1.035 0.267 0.327 RESID 105 (A): -0.102 -0.215 ----- 0.202 -0.321 -0.299 RESID 106 (I): -0.333 -0.434 ----- 1.554 -0.155 0.194 RESID 107 (F): -1.340 -0.316 ----- -1.638 -0.420 0.174 RESID 108 (R): -1.574 -0.210 ----- 0.459 0.450 -0.752 RESID 109 (R): 0.407 -0.082 ----- -0.842 0.751 -0.615 RESID 110 (Y): -0.618 0.128 ----- -0.578 -0.166 0.521 RESID 111 (P): ----- -0.313 ----- 0.572 -0.752 ----- RESID 112 (H): 3.193 -0.064 ----- 1.755 0.911 -0.135 RESID 113 (L): 0.613 -0.121 ----- -1.289 -0.307 0.027 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 48 Average Difference: 0.191 +/- 2.504 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 56 Average Difference: 0.092 +/- 0.277 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: 1.005 ppm Count: 53 Average Difference: -0.034 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 8.207 ppm Count: 52 Average Difference: 1.243 +/- 8.192 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 49 Average Difference: 0.106 +/- 0.444 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 123.114 0.196 RESID 59 (A): HA 4.232 4.232 4.325 -0.093 RESID 59 (A): CA 52.274 52.274 52.204 0.070 RESID 59 (A): CB 19.623 19.623 17.287 2.336 RESID 59 (A): H 7.894 7.894 8.285 -0.391 RESID 60 (L): N 120.936 120.936 120.206 0.730 RESID 60 (L): HA 4.364 4.364 4.259 0.105 RESID 60 (L): CA 54.130 54.130 55.691 -1.561 RESID 60 (L): CB 43.209 43.209 42.388 0.821 RESID 60 (L): H 8.046 8.046 7.712 0.334 RESID 61 (A): N 125.460 125.460 120.886 4.574 RESID 61 (A): HA 4.364 4.364 4.333 0.031 RESID 61 (A): CA 51.176 51.176 51.703 -0.527 RESID 61 (A): CB 20.172 20.172 19.683 0.489 RESID 61 (A): H 8.338 8.338 7.726 0.612 RESID 62 (A): N 127.765 127.765 126.299 1.466 RESID 62 (A): HA 4.394 4.394 4.683 -0.289 RESID 62 (A): CA 51.888 51.888 50.789 1.099 RESID 62 (A): CB 18.806 18.806 21.074 -2.268 RESID 62 (A): H 8.487 8.487 8.982 -0.495 RESID 63 (L): N 120.199 120.199 120.692 -0.493 RESID 63 (L): HA 4.828 4.828 4.955 -0.127 RESID 63 (L): CA 51.852 51.852 52.895 -1.043 RESID 63 (L): CB 44.081 44.081 45.534 -1.453 RESID 63 (L): H 7.927 7.927 8.279 -0.352 RESID 64 (H): N 122.277 122.277 119.419 2.858 RESID 64 (H): HA 4.114 4.114 4.545 -0.431 RESID 64 (H): CA 58.038 58.038 57.117 0.921 RESID 64 (H): CB 31.228 31.228 31.203 0.025 RESID 64 (H): H 8.477 8.477 8.762 -0.285 RESID 65 (A): HA 4.339 4.339 4.376 -0.037 RESID 65 (A): CA 53.281 53.281 52.823 0.458 RESID 65 (A): CB 20.276 20.276 19.736 0.540 RESID 66 (E): N 113.868 113.868 116.642 -2.774 RESID 66 (E): HA 4.619 4.619 4.459 0.160 RESID 66 (E): CA 54.727 54.727 55.052 -0.325 RESID 66 (E): CB 32.894 32.894 31.861 1.033 RESID 66 (E): H 7.759 7.759 8.009 -0.250 RESID 68 (P): HA 4.219 4.219 4.246 -0.027 RESID 68 (P): CA 64.664 64.664 65.044 -0.380 RESID 68 (P): CB 32.066 32.066 31.741 0.325 RESID 69 (L): N 117.262 117.262 117.474 -0.212 RESID 69 (L): HA 4.182 4.182 4.394 -0.212 RESID 69 (L): CA 52.430 52.430 53.360 -0.930 RESID 69 (L): CB 40.907 40.907 41.186 -0.279 RESID 69 (L): H 8.439 8.439 7.839 0.600 RESID 70 (A): N 120.426 120.426 121.589 -1.163 RESID 70 (A): HA 3.411 3.411 4.117 -0.706 RESID 70 (A): CA 53.685 53.685 53.476 0.209 RESID 70 (A): CB 17.914 17.914 18.749 -0.835 RESID 70 (A): H 7.113 7.113 7.578 -0.465 RESID 71 (G): N 108.911 108.911 111.952 -3.041 RESID 71 (G): CA 45.215 45.215 45.078 0.137 RESID 71 (G): H 8.856 8.856 8.873 -0.017 RESID 72 (L): N 120.000 120.000 121.649 -1.649 RESID 72 (L): HA 4.769 4.769 4.947 -0.178 RESID 72 (L): CA 51.972 51.972 51.554 0.417 RESID 72 (L): CB 41.255 41.255 42.783 -1.528 RESID 72 (L): H 8.136 8.136 8.024 0.112 RESID 73 (P): HA 4.739 4.739 4.685 0.054 RESID 73 (P): CA 61.456 61.456 62.803 -1.347 RESID 73 (P): CB 31.245 31.245 31.947 -0.702 RESID 74 (V): N 121.723 121.723 120.191 1.532 RESID 74 (V): HA 3.446 3.446 3.858 -0.412 RESID 74 (V): CA 65.744 65.744 63.841 1.903 RESID 74 (V): CB 31.236 31.236 31.934 -0.698 RESID 74 (V): H 7.710 7.710 8.177 -0.467 RESID 75 (T): N 108.893 108.893 109.416 -0.523 RESID 75 (T): HA 4.937 4.937 4.595 0.342 RESID 75 (T): CA 59.892 59.892 59.621 0.271 RESID 75 (T): CB 12.018 12.018 71.989 -59.971 RESID 75 (T): H 8.710 8.710 7.900 0.810 RESID 76 (R): HA 3.873 3.873 4.038 -0.165 RESID 76 (R): H 8.447 8.447 8.795 -0.348 RESID 77 (S): N 114.482 114.482 115.310 -0.828 RESID 77 (S): HA 4.061 4.061 4.142 -0.081 RESID 77 (S): CA 60.467 60.467 61.869 -1.402 RESID 77 (S): CB 62.449 62.449 62.626 -0.177 RESID 77 (S): H 8.105 8.105 8.104 0.001 RESID 78 (D): N 120.538 120.538 122.464 -1.926 RESID 78 (D): HA 4.333 4.333 4.351 -0.018 RESID 78 (D): CA 58.020 58.020 57.236 0.784 RESID 78 (D): CB 43.252 43.252 40.335 2.917 RESID 78 (D): H 7.300 7.300 8.084 -0.784 RESID 79 (A): N 120.614 120.614 122.762 -2.148 RESID 79 (A): HA 3.672 3.672 3.852 -0.180 RESID 79 (A): CA 54.886 54.886 55.130 -0.244 RESID 79 (A): CB 19.628 19.628 18.324 1.304 RESID 79 (A): H 7.767 7.767 8.211 -0.444 RESID 80 (R): N 116.203 116.203 118.664 -2.461 RESID 80 (R): HA 3.732 3.732 4.046 -0.314 RESID 80 (R): CA 61.441 61.441 59.196 2.245 RESID 80 (R): CB 30.266 30.266 30.037 0.230 RESID 80 (R): H 7.981 7.981 8.234 -0.253 RESID 81 (V): N 119.192 119.192 120.212 -1.020 RESID 81 (V): HA 3.582 3.582 4.022 -0.440 RESID 81 (V): CA 66.909 66.909 66.700 0.209 RESID 81 (V): CB 31.668 31.668 31.590 0.078 RESID 81 (V): H 7.338 7.338 8.201 -0.863 RESID 82 (L): N 118.722 118.722 121.440 -2.718 RESID 82 (L): HA 4.044 4.044 3.944 0.100 RESID 82 (L): CA 58.356 58.356 58.722 -0.366 RESID 82 (L): CB 41.627 41.627 41.635 -0.007 RESID 82 (L): H 7.599 7.599 8.433 -0.834 RESID 83 (I): N 120.893 120.893 119.440 1.453 RESID 83 (I): HA 3.642 3.642 3.722 -0.080 RESID 83 (I): CA 65.669 65.669 65.600 0.069 RESID 83 (I): CB 38.579 38.579 37.917 0.662 RESID 83 (I): H 8.546 8.546 8.334 0.212 RESID 84 (F): N 123.343 123.343 120.838 2.505 RESID 84 (F): HA 4.084 4.084 4.159 -0.075 RESID 84 (F): CA 62.593 62.593 60.171 2.422 RESID 84 (F): CB 39.211 39.211 38.645 0.566 RESID 84 (F): H 8.622 8.622 8.597 0.025 RESID 85 (N): N 118.037 118.037 118.345 -0.308 RESID 85 (N): HA 4.426 4.426 4.158 0.268 RESID 85 (N): CA 56.045 56.045 55.962 0.083 RESID 85 (N): CB 37.785 37.785 38.160 -0.375 RESID 85 (N): H 8.834 8.834 8.655 0.179 RESID 86 (E): N 121.098 121.098 122.403 -1.305 RESID 86 (E): HA 4.052 4.052 4.011 0.041 RESID 86 (E): CA 59.328 59.328 59.583 -0.255 RESID 86 (E): CB 30.253 30.253 29.720 0.533 RESID 86 (E): H 8.105 8.105 8.417 -0.312 RESID 87 (W): N 122.584 122.584 122.080 0.504 RESID 87 (W): HA 4.006 4.006 4.228 -0.222 RESID 87 (W): CA 61.545 61.545 61.699 -0.154 RESID 87 (W): CB 27.943 27.943 29.489 -1.546 RESID 87 (W): H 8.099 8.099 8.779 -0.680 RESID 88 (E): N 117.357 117.357 119.064 -1.707 RESID 88 (E): HA 2.919 2.919 3.217 -0.298 RESID 88 (E): CA 59.804 59.804 59.277 0.527 RESID 88 (E): CB 29.546 29.546 29.311 0.234 RESID 88 (E): H 8.440 8.440 8.540 -0.100 RESID 89 (E): N 116.109 116.109 119.607 -3.498 RESID 89 (E): HA 3.995 3.995 3.900 0.095 RESID 89 (E): CA 58.329 58.329 59.402 -1.073 RESID 89 (E): CB 29.649 29.649 29.461 0.188 RESID 89 (E): H 7.244 7.244 8.108 -0.864 RESID 90 (R): N 120.512 120.512 118.520 1.992 RESID 90 (R): HA 3.920 3.920 3.940 -0.020 RESID 90 (R): CA 58.683 58.683 58.636 0.047 RESID 90 (R): CB 30.659 30.659 29.617 1.042 RESID 90 (R): H 8.368 8.368 8.180 0.188 RESID 91 (K): N 120.024 120.024 119.803 0.221 RESID 91 (K): HA 3.964 3.964 3.967 -0.003 RESID 91 (K): CA 57.278 57.278 58.943 -1.665 RESID 91 (K): CB 30.582 30.582 31.343 -0.761 RESID 91 (K): H 8.491 8.491 8.044 0.447 RESID 92 (K): N 118.192 118.192 118.941 -0.749 RESID 92 (K): HA 3.796 3.796 4.133 -0.337 RESID 92 (K): CA 58.976 58.976 58.622 0.354 RESID 92 (K): CB 32.188 32.188 31.904 0.284 RESID 92 (K): H 6.933 6.933 7.737 -0.804 RESID 93 (S): N 110.447 110.447 113.288 -2.841 RESID 93 (S): HA 4.484 4.484 4.338 0.146 RESID 93 (S): CA 58.386 58.386 60.163 -1.777 RESID 93 (S): CB 64.173 64.173 64.433 -0.260 RESID 93 (S): H 7.282 7.282 7.693 -0.411 RESID 94 (D): N 120.163 120.163 119.528 0.635 RESID 94 (D): HA 4.872 4.872 5.056 -0.184 RESID 94 (D): CA 51.157 51.157 52.908 -1.751 RESID 94 (D): CB 41.256 41.256 43.200 -1.944 RESID 94 (D): H 7.303 7.303 8.275 -0.972 RESID 95 (P): CA 63.871 63.871 63.608 0.263 RESID 95 (P): CB 31.497 31.497 32.367 -0.870 RESID 96 (W): N 117.486 117.486 117.498 -0.012 RESID 96 (W): HA 4.637 4.637 4.599 0.038 RESID 96 (W): CA 56.061 56.061 55.076 0.985 RESID 96 (W): CB 28.605 28.605 28.571 0.034 RESID 96 (W): H 7.484 7.484 7.957 -0.473 RESID 97 (L): N 123.510 123.510 121.917 1.593 RESID 97 (L): HA 4.098 4.098 3.209 0.889 RESID 97 (L): CA 56.024 56.024 54.284 1.740 RESID 97 (L): CB 42.893 42.893 42.362 0.531 RESID 97 (L): H 7.137 7.137 6.938 0.199 RESID 98 (R): N 129.724 129.724 124.826 4.898 RESID 98 (R): HA 4.486 4.486 4.455 0.031 RESID 98 (R): CA 55.622 55.622 55.225 0.397 RESID 98 (R): CB 31.229 31.229 30.988 0.240 RESID 98 (R): H 8.825 8.825 8.276 0.549 RESID 99 (L): N 127.814 127.814 123.797 4.017 RESID 99 (L): HA 3.586 3.586 4.221 -0.635 RESID 99 (L): CA 54.352 54.352 54.135 0.217 RESID 99 (L): CB 40.485 40.485 41.324 -0.839 RESID 99 (L): H 8.236 8.236 8.076 0.160 RESID 100 (D): N 126.633 126.633 127.731 -1.098 RESID 100 (D): HA 4.646 4.646 4.841 -0.195 RESID 100 (D): CA 52.894 52.894 53.732 -0.838 RESID 100 (D): CB 41.224 41.224 42.954 -1.730 RESID 100 (D): H 8.018 8.018 8.472 -0.454 RESID 101 (M): N 122.473 122.473 118.655 3.818 RESID 101 (M): HA 4.481 4.481 4.676 -0.195 RESID 101 (M): CA 53.398 53.398 54.512 -1.114 RESID 101 (M): CB 33.296 33.296 33.300 -0.004 RESID 101 (M): H 8.639 8.639 7.941 0.698 RESID 102 (S): N 116.243 116.243 117.364 -1.121 RESID 102 (S): HA 4.114 4.114 4.392 -0.278 RESID 102 (S): CA 58.709 58.709 57.879 0.830 RESID 102 (S): CB 64.701 64.701 65.322 -0.621 RESID 102 (S): H 8.096 8.096 8.265 -0.169 RESID 103 (D): N 121.639 121.639 122.939 -1.300 RESID 103 (D): HA 3.724 3.724 3.935 -0.211 RESID 103 (D): CA 57.296 57.296 57.571 -0.275 RESID 103 (D): CB 38.720 38.720 40.254 -1.534 RESID 103 (D): H 8.669 8.669 8.784 -0.115 RESID 104 (K): N 116.276 116.276 119.032 -2.756 RESID 104 (K): HA 3.678 3.678 3.995 -0.317 RESID 104 (K): CA 59.833 59.833 58.797 1.036 RESID 104 (K): CB 32.090 32.090 32.197 -0.107 RESID 104 (K): H 7.775 7.775 8.109 -0.334 RESID 105 (A): N 122.257 122.257 122.613 -0.356 RESID 105 (A): HA 3.873 3.873 4.037 -0.164 RESID 105 (A): CA 55.008 55.008 54.869 0.139 RESID 105 (A): CB 17.741 17.741 18.143 -0.402 RESID 105 (A): H 7.266 7.266 7.424 -0.158 RESID 106 (I): N 119.452 119.452 119.583 -0.131 RESID 106 (I): HA 3.419 3.419 3.803 -0.384 RESID 106 (I): CA 65.971 65.971 64.741 1.230 RESID 106 (I): CB 37.430 37.430 37.660 -0.230 RESID 106 (I): H 7.974 7.974 7.873 0.101 RESID 107 (F): N 117.814 117.814 118.931 -1.117 RESID 107 (F): HA 4.368 4.368 4.739 -0.371 RESID 107 (F): CA 56.844 56.844 58.267 -1.423 RESID 107 (F): CB 37.150 37.150 37.532 -0.383 RESID 107 (F): H 8.434 8.434 7.972 0.462 RESID 108 (R): N 117.368 117.368 119.270 -1.902 RESID 108 (R): HA 3.994 3.994 4.120 -0.126 RESID 108 (R): CA 58.682 58.682 58.951 -0.269 RESID 108 (R): CB 30.287 30.287 30.104 0.183 RESID 108 (R): H 7.474 7.474 8.327 -0.853 RESID 109 (R): N 117.440 117.440 117.374 0.066 RESID 109 (R): HA 3.900 3.900 3.948 -0.048 RESID 109 (R): CA 57.312 57.312 58.254 -0.942 RESID 109 (R): CB 31.626 31.626 30.744 0.882 RESID 109 (R): H 7.118 7.118 7.621 -0.503 RESID 110 (Y): N 116.060 116.060 116.918 -0.858 RESID 110 (Y): HA 5.265 5.265 5.117 0.148 RESID 110 (Y): CA 54.188 54.188 54.307 -0.119 RESID 110 (Y): CB 38.484 38.484 37.958 0.526 RESID 110 (Y): H 8.707 8.707 8.146 0.561 RESID 111 (P): HA 4.388 4.388 4.657 -0.269 RESID 111 (P): CA 64.847 64.847 64.394 0.453 RESID 111 (P): CB 31.381 31.381 32.079 -0.698 RESID 112 (H): N 115.542 115.542 115.242 0.300 RESID 112 (H): HA 4.482 4.482 4.509 -0.027 RESID 112 (H): CA 58.498 58.498 57.419 1.079 RESID 112 (H): CB 29.654 29.654 28.394 1.260 RESID 112 (H): H 8.196 8.196 8.438 -0.242 RESID 113 (L): N 120.583 120.583 119.277 1.306 RESID 113 (L): HA 4.165 4.165 4.400 -0.235 RESID 113 (L): CA 54.013 54.013 54.934 -0.921 RESID 113 (L): CB 41.669 41.669 41.351 0.318 RESID 113 (L): H 7.527 7.527 7.771 -0.244 N HA C CA CB H RESID 60 (L): 0.730 0.105 ----- -1.561 0.821 0.334 RESID 61 (A): 4.574 0.031 ----- -0.527 0.489 0.612 RESID 62 (A): 1.466 -0.289 ----- 1.099 -2.268 -0.495 RESID 63 (L): -0.493 -0.127 ----- -1.043 -1.453 -0.352 RESID 64 (H): 2.858 -0.431 ----- 0.921 0.025 -0.285 RESID 65 (A): ----- -0.037 ----- 0.458 0.540 ----- RESID 66 (E): -2.774 0.160 ----- -0.325 1.033 -0.250 RESID 68 (P): ----- -0.027 ----- -0.380 0.325 ----- RESID 69 (L): -0.212 -0.212 ----- -0.930 -0.279 0.600 RESID 70 (A): -1.163 -0.706 ----- 0.209 -0.835 -0.465 RESID 71 (G): -3.041 ----- ----- 0.137 ----- -0.017 RESID 72 (L): -1.649 -0.178 ----- 0.417 -1.528 0.112 RESID 73 (P): ----- 0.054 ----- -1.347 -0.702 ----- RESID 74 (V): 1.532 -0.412 ----- 1.903 -0.698 -0.467 RESID 75 (T): -0.523 0.342 ----- 0.271 -59.971 0.810 RESID 76 (R): ----- -0.165 ----- ----- ----- -0.348 RESID 77 (S): -0.828 -0.081 ----- -1.402 -0.177 0.001 RESID 78 (D): -1.926 -0.018 ----- 0.784 2.917 -0.784 RESID 79 (A): -2.148 -0.180 ----- -0.244 1.304 -0.444 RESID 80 (R): -2.461 -0.314 ----- 2.245 0.230 -0.253 RESID 81 (V): -1.020 -0.440 ----- 0.209 0.078 -0.863 RESID 82 (L): -2.718 0.100 ----- -0.366 -0.007 -0.834 RESID 83 (I): 1.453 -0.080 ----- 0.069 0.662 0.212 RESID 84 (F): 2.505 -0.075 ----- 2.422 0.566 0.025 RESID 85 (N): -0.308 0.268 ----- 0.083 -0.375 0.179 RESID 86 (E): -1.305 0.041 ----- -0.255 0.533 -0.312 RESID 87 (W): 0.504 -0.222 ----- -0.154 -1.546 -0.680 RESID 88 (E): -1.707 -0.298 ----- 0.527 0.234 -0.100 RESID 89 (E): -3.498 0.095 ----- -1.073 0.188 -0.864 RESID 90 (R): 1.992 -0.020 ----- 0.047 1.042 0.188 RESID 91 (K): 0.221 -0.003 ----- -1.665 -0.761 0.447 RESID 92 (K): -0.749 -0.337 ----- 0.354 0.284 -0.804 RESID 93 (S): -2.841 0.146 ----- -1.777 -0.260 -0.411 RESID 94 (D): 0.635 -0.184 ----- -1.751 -1.944 -0.972 RESID 95 (P): ----- ----- ----- 0.263 -0.870 ----- RESID 96 (W): -0.012 0.038 ----- 0.985 0.034 -0.473 RESID 97 (L): 1.593 0.889 ----- 1.740 0.531 0.199 RESID 98 (R): 4.898 0.031 ----- 0.397 0.240 0.549 RESID 99 (L): 4.017 -0.635 ----- 0.217 -0.839 0.160 RESID 100 (D): -1.098 -0.195 ----- -0.838 -1.730 -0.454 RESID 101 (M): 3.818 -0.195 ----- -1.114 -0.004 0.698 RESID 102 (S): -1.121 -0.278 ----- 0.830 -0.621 -0.169 RESID 103 (D): -1.300 -0.211 ----- -0.275 -1.534 -0.115 RESID 104 (K): -2.756 -0.317 ----- 1.036 -0.107 -0.334 RESID 105 (A): -0.356 -0.164 ----- 0.139 -0.402 -0.158 RESID 106 (I): -0.131 -0.384 ----- 1.230 -0.230 0.101 RESID 107 (F): -1.117 -0.371 ----- -1.423 -0.383 0.462 RESID 108 (R): -1.902 -0.126 ----- -0.269 0.183 -0.853 RESID 109 (R): 0.066 -0.048 ----- -0.942 0.882 -0.503 RESID 110 (Y): -0.858 0.148 ----- -0.119 0.526 0.561 RESID 111 (P): ----- -0.269 ----- 0.453 -0.698 ----- RESID 112 (H): 0.300 -0.027 ----- 1.079 1.260 -0.242 RESID 113 (L): 1.306 -0.235 ----- -0.921 0.318 -0.244 DATA CS_STAT_INFO N RMS: 2.012 ppm Count: 48 Average Difference: 0.153 +/- 2.028 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 56 Average Difference: 0.082 +/- 0.283 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: 0.992 ppm Count: 53 Average Difference: 0.002 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 8.374 ppm Count: 52 Average Difference: 1.205 +/- 8.368 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 49 Average Difference: 0.157 +/- 0.464 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 122.601 0.709 RESID 59 (A): HA 4.232 4.232 4.708 -0.476 RESID 59 (A): CA 52.274 52.274 51.637 0.637 RESID 59 (A): CB 19.623 19.623 21.517 -1.894 RESID 59 (A): H 7.894 7.894 8.055 -0.161 RESID 60 (L): N 120.936 120.936 118.128 2.808 RESID 60 (L): HA 4.364 4.364 4.891 -0.527 RESID 60 (L): CA 54.130 54.130 54.995 -0.865 RESID 60 (L): CB 43.209 43.209 44.225 -1.016 RESID 60 (L): H 8.046 8.046 8.410 -0.364 RESID 61 (A): N 125.460 125.460 123.196 2.264 RESID 61 (A): HA 4.364 4.364 4.769 -0.405 RESID 61 (A): CA 51.176 51.176 51.470 -0.294 RESID 61 (A): CB 20.172 20.172 21.733 -1.561 RESID 61 (A): H 8.338 8.338 8.187 0.151 RESID 62 (A): N 127.765 127.765 123.191 4.574 RESID 62 (A): HA 4.394 4.394 4.827 -0.433 RESID 62 (A): CA 51.888 51.888 50.418 1.470 RESID 62 (A): CB 18.806 18.806 21.052 -2.245 RESID 62 (A): H 8.487 8.487 8.975 -0.488 RESID 63 (L): N 120.199 120.199 120.612 -0.413 RESID 63 (L): HA 4.828 4.828 4.958 -0.130 RESID 63 (L): CA 51.852 51.852 53.075 -1.223 RESID 63 (L): CB 44.081 44.081 45.591 -1.510 RESID 63 (L): H 7.927 7.927 8.315 -0.388 RESID 64 (H): N 122.277 122.277 119.194 3.083 RESID 64 (H): HA 4.114 4.114 4.583 -0.469 RESID 64 (H): CA 58.038 58.038 56.940 1.098 RESID 64 (H): CB 31.228 31.228 31.512 -0.284 RESID 64 (H): H 8.477 8.477 8.851 -0.374 RESID 65 (A): HA 4.339 4.339 4.472 -0.133 RESID 65 (A): CA 53.281 53.281 52.386 0.895 RESID 65 (A): CB 20.276 20.276 20.003 0.273 RESID 66 (E): N 113.868 113.868 117.588 -3.720 RESID 66 (E): HA 4.619 4.619 4.514 0.105 RESID 66 (E): CA 54.727 54.727 55.028 -0.301 RESID 66 (E): CB 32.894 32.894 32.792 0.102 RESID 66 (E): H 7.759 7.759 7.996 -0.237 RESID 68 (P): HA 4.219 4.219 4.282 -0.063 RESID 68 (P): CA 64.664 64.664 65.028 -0.364 RESID 68 (P): CB 32.066 32.066 31.684 0.382 RESID 69 (L): N 117.262 117.262 118.257 -0.995 RESID 69 (L): HA 4.182 4.182 4.188 -0.006 RESID 69 (L): CA 52.430 52.430 53.557 -1.127 RESID 69 (L): CB 40.907 40.907 41.228 -0.321 RESID 69 (L): H 8.439 8.439 7.931 0.508 RESID 70 (A): N 120.426 120.426 121.013 -0.587 RESID 70 (A): HA 3.411 3.411 4.204 -0.793 RESID 70 (A): CA 53.685 53.685 53.486 0.199 RESID 70 (A): CB 17.914 17.914 18.627 -0.713 RESID 70 (A): H 7.113 7.113 7.424 -0.311 RESID 71 (G): N 108.911 108.911 113.873 -4.962 RESID 71 (G): CA 45.215 45.215 45.121 0.094 RESID 71 (G): H 8.856 8.856 8.884 -0.028 RESID 72 (L): N 120.000 120.000 120.745 -0.745 RESID 72 (L): HA 4.769 4.769 4.982 -0.213 RESID 72 (L): CA 51.972 51.972 51.572 0.400 RESID 72 (L): CB 41.255 41.255 42.962 -1.706 RESID 72 (L): H 8.136 8.136 7.942 0.194 RESID 73 (P): HA 4.739 4.739 4.652 0.087 RESID 73 (P): CA 61.456 61.456 62.793 -1.337 RESID 73 (P): CB 31.245 31.245 31.962 -0.716 RESID 74 (V): N 121.723 121.723 120.166 1.557 RESID 74 (V): HA 3.446 3.446 3.732 -0.286 RESID 74 (V): CA 65.744 65.744 63.971 1.773 RESID 74 (V): CB 31.236 31.236 31.921 -0.685 RESID 74 (V): H 7.710 7.710 8.122 -0.412 RESID 75 (T): N 108.893 108.893 109.407 -0.514 RESID 75 (T): HA 4.937 4.937 4.644 0.293 RESID 75 (T): CA 59.892 59.892 59.643 0.249 RESID 75 (T): CB 12.018 12.018 71.836 -59.818 RESID 75 (T): H 8.710 8.710 7.993 0.717 RESID 76 (R): HA 3.873 3.873 4.042 -0.169 RESID 76 (R): H 8.447 8.447 8.817 -0.370 RESID 77 (S): N 114.482 114.482 116.860 -2.378 RESID 77 (S): HA 4.061 4.061 4.199 -0.138 RESID 77 (S): CA 60.467 60.467 61.354 -0.887 RESID 77 (S): CB 62.449 62.449 62.734 -0.285 RESID 77 (S): H 8.105 8.105 7.830 0.275 RESID 78 (D): N 120.538 120.538 122.891 -2.353 RESID 78 (D): HA 4.333 4.333 4.350 -0.017 RESID 78 (D): CA 58.020 58.020 57.285 0.735 RESID 78 (D): CB 43.252 43.252 40.331 2.921 RESID 78 (D): H 7.300 7.300 8.078 -0.778 RESID 79 (A): N 120.614 120.614 122.817 -2.203 RESID 79 (A): HA 3.672 3.672 3.839 -0.167 RESID 79 (A): CA 54.886 54.886 55.209 -0.323 RESID 79 (A): CB 19.628 19.628 18.306 1.322 RESID 79 (A): H 7.767 7.767 8.291 -0.524 RESID 80 (R): N 116.203 116.203 119.181 -2.978 RESID 80 (R): HA 3.732 3.732 4.033 -0.301 RESID 80 (R): CA 61.441 61.441 59.513 1.928 RESID 80 (R): CB 30.266 30.266 30.378 -0.112 RESID 80 (R): H 7.981 7.981 8.174 -0.193 RESID 81 (V): N 119.192 119.192 119.773 -0.581 RESID 81 (V): HA 3.582 3.582 3.960 -0.378 RESID 81 (V): CA 66.909 66.909 66.447 0.462 RESID 81 (V): CB 31.668 31.668 31.671 -0.003 RESID 81 (V): H 7.338 7.338 8.092 -0.754 RESID 82 (L): N 118.722 118.722 121.424 -2.702 RESID 82 (L): HA 4.044 4.044 3.932 0.112 RESID 82 (L): CA 58.356 58.356 58.689 -0.333 RESID 82 (L): CB 41.627 41.627 41.637 -0.010 RESID 82 (L): H 7.599 7.599 8.386 -0.787 RESID 83 (I): N 120.893 120.893 119.588 1.305 RESID 83 (I): HA 3.642 3.642 3.703 -0.061 RESID 83 (I): CA 65.669 65.669 65.680 -0.011 RESID 83 (I): CB 38.579 38.579 37.934 0.645 RESID 83 (I): H 8.546 8.546 8.468 0.078 RESID 84 (F): N 123.343 123.343 120.633 2.710 RESID 84 (F): HA 4.084 4.084 4.094 -0.010 RESID 84 (F): CA 62.593 62.593 60.211 2.382 RESID 84 (F): CB 39.211 39.211 38.655 0.556 RESID 84 (F): H 8.622 8.622 8.517 0.105 RESID 85 (N): N 118.037 118.037 118.040 -0.003 RESID 85 (N): HA 4.426 4.426 4.061 0.365 RESID 85 (N): CA 56.045 56.045 56.511 -0.466 RESID 85 (N): CB 37.785 37.785 38.437 -0.652 RESID 85 (N): H 8.834 8.834 8.636 0.198 RESID 86 (E): N 121.098 121.098 121.660 -0.562 RESID 86 (E): HA 4.052 4.052 3.926 0.126 RESID 86 (E): CA 59.328 59.328 59.721 -0.393 RESID 86 (E): CB 30.253 30.253 29.689 0.565 RESID 86 (E): H 8.105 8.105 8.261 -0.156 RESID 87 (W): N 122.584 122.584 121.992 0.592 RESID 87 (W): HA 4.006 4.006 4.192 -0.186 RESID 87 (W): CA 61.545 61.545 61.864 -0.319 RESID 87 (W): CB 27.943 27.943 29.515 -1.573 RESID 87 (W): H 8.099 8.099 8.599 -0.500 RESID 88 (E): N 117.357 117.357 118.849 -1.492 RESID 88 (E): HA 2.919 2.919 3.272 -0.353 RESID 88 (E): CA 59.804 59.804 59.634 0.170 RESID 88 (E): CB 29.546 29.546 29.301 0.245 RESID 88 (E): H 8.440 8.440 8.630 -0.190 RESID 89 (E): N 116.109 116.109 119.833 -3.724 RESID 89 (E): HA 3.995 3.995 3.894 0.101 RESID 89 (E): CA 58.329 58.329 59.239 -0.909 RESID 89 (E): CB 29.649 29.649 29.297 0.352 RESID 89 (E): H 7.244 7.244 8.046 -0.802 RESID 90 (R): N 120.512 120.512 118.758 1.754 RESID 90 (R): HA 3.920 3.920 3.868 0.052 RESID 90 (R): CA 58.683 58.683 58.894 -0.211 RESID 90 (R): CB 30.659 30.659 29.561 1.098 RESID 90 (R): H 8.368 8.368 8.075 0.293 RESID 91 (K): N 120.024 120.024 119.782 0.242 RESID 91 (K): HA 3.964 3.964 3.958 0.006 RESID 91 (K): CA 57.278 57.278 58.716 -1.438 RESID 91 (K): CB 30.582 30.582 31.226 -0.644 RESID 91 (K): H 8.491 8.491 7.979 0.512 RESID 92 (K): N 118.192 118.192 118.230 -0.038 RESID 92 (K): HA 3.796 3.796 3.967 -0.171 RESID 92 (K): CA 58.976 58.976 58.693 0.283 RESID 92 (K): CB 32.188 32.188 32.258 -0.070 RESID 92 (K): H 6.933 6.933 7.948 -1.015 RESID 93 (S): N 110.447 110.447 113.963 -3.516 RESID 93 (S): HA 4.484 4.484 4.243 0.241 RESID 93 (S): CA 58.386 58.386 61.090 -2.704 RESID 93 (S): CB 64.173 64.173 64.360 -0.187 RESID 93 (S): H 7.282 7.282 7.751 -0.469 RESID 94 (D): N 120.163 120.163 118.036 2.127 RESID 94 (D): HA 4.872 4.872 5.135 -0.263 RESID 94 (D): CA 51.157 51.157 52.892 -1.735 RESID 94 (D): CB 41.256 41.256 43.602 -2.346 RESID 94 (D): H 7.303 7.303 8.077 -0.774 RESID 95 (P): CA 63.871 63.871 63.672 0.199 RESID 95 (P): CB 31.497 31.497 32.324 -0.827 RESID 96 (W): N 117.486 117.486 117.590 -0.104 RESID 96 (W): HA 4.637 4.637 4.564 0.073 RESID 96 (W): CA 56.061 56.061 55.321 0.740 RESID 96 (W): CB 28.605 28.605 27.906 0.699 RESID 96 (W): H 7.484 7.484 7.839 -0.355 RESID 97 (L): N 123.510 123.510 120.609 2.901 RESID 97 (L): HA 4.098 4.098 3.195 0.903 RESID 97 (L): CA 56.024 56.024 54.437 1.587 RESID 97 (L): CB 42.893 42.893 43.143 -0.250 RESID 97 (L): H 7.137 7.137 6.866 0.271 RESID 98 (R): N 129.724 129.724 125.011 4.713 RESID 98 (R): HA 4.486 4.486 4.579 -0.093 RESID 98 (R): CA 55.622 55.622 54.968 0.655 RESID 98 (R): CB 31.229 31.229 31.374 -0.145 RESID 98 (R): H 8.825 8.825 8.262 0.563 RESID 99 (L): N 127.814 127.814 122.698 5.116 RESID 99 (L): HA 3.586 3.586 4.325 -0.739 RESID 99 (L): CA 54.352 54.352 54.156 0.196 RESID 99 (L): CB 40.485 40.485 41.817 -1.332 RESID 99 (L): H 8.236 8.236 8.134 0.102 RESID 100 (D): N 126.633 126.633 127.769 -1.136 RESID 100 (D): HA 4.646 4.646 4.874 -0.228 RESID 100 (D): CA 52.894 52.894 53.892 -0.998 RESID 100 (D): CB 41.224 41.224 43.023 -1.799 RESID 100 (D): H 8.018 8.018 8.597 -0.579 RESID 101 (M): N 122.473 122.473 119.774 2.699 RESID 101 (M): HA 4.481 4.481 4.641 -0.160 RESID 101 (M): CA 53.398 53.398 54.320 -0.922 RESID 101 (M): CB 33.296 33.296 32.866 0.430 RESID 101 (M): H 8.639 8.639 7.953 0.686 RESID 102 (S): N 116.243 116.243 116.955 -0.712 RESID 102 (S): HA 4.114 4.114 4.397 -0.283 RESID 102 (S): CA 58.709 58.709 57.133 1.576 RESID 102 (S): CB 64.701 64.701 65.235 -0.534 RESID 102 (S): H 8.096 8.096 8.039 0.057 RESID 103 (D): N 121.639 121.639 124.246 -2.607 RESID 103 (D): HA 3.724 3.724 3.950 -0.226 RESID 103 (D): CA 57.296 57.296 56.935 0.361 RESID 103 (D): CB 38.720 38.720 40.289 -1.569 RESID 103 (D): H 8.669 8.669 8.775 -0.106 RESID 104 (K): N 116.276 116.276 119.085 -2.809 RESID 104 (K): HA 3.678 3.678 4.047 -0.369 RESID 104 (K): CA 59.833 59.833 58.805 1.028 RESID 104 (K): CB 32.090 32.090 31.806 0.284 RESID 104 (K): H 7.775 7.775 7.427 0.348 RESID 105 (A): N 122.257 122.257 122.351 -0.094 RESID 105 (A): HA 3.873 3.873 4.088 -0.215 RESID 105 (A): CA 55.008 55.008 54.798 0.210 RESID 105 (A): CB 17.741 17.741 18.077 -0.336 RESID 105 (A): H 7.266 7.266 7.599 -0.333 RESID 106 (I): N 119.452 119.452 119.875 -0.423 RESID 106 (I): HA 3.419 3.419 3.835 -0.416 RESID 106 (I): CA 65.971 65.971 64.623 1.348 RESID 106 (I): CB 37.430 37.430 37.640 -0.210 RESID 106 (I): H 7.974 7.974 7.775 0.199 RESID 107 (F): N 117.814 117.814 118.905 -1.091 RESID 107 (F): HA 4.368 4.368 4.691 -0.323 RESID 107 (F): CA 56.844 56.844 58.275 -1.431 RESID 107 (F): CB 37.150 37.150 37.694 -0.544 RESID 107 (F): H 8.434 8.434 8.289 0.145 RESID 108 (R): N 117.368 117.368 120.082 -2.714 RESID 108 (R): HA 3.994 3.994 4.124 -0.130 RESID 108 (R): CA 58.682 58.682 58.839 -0.157 RESID 108 (R): CB 30.287 30.287 30.294 -0.007 RESID 108 (R): H 7.474 7.474 8.195 -0.721 RESID 109 (R): N 117.440 117.440 117.120 0.320 RESID 109 (R): HA 3.900 3.900 3.918 -0.018 RESID 109 (R): CA 57.312 57.312 58.239 -0.927 RESID 109 (R): CB 31.626 31.626 30.814 0.812 RESID 109 (R): H 7.118 7.118 7.652 -0.534 RESID 110 (Y): N 116.060 116.060 116.354 -0.294 RESID 110 (Y): HA 5.265 5.265 5.169 0.096 RESID 110 (Y): CA 54.188 54.188 54.631 -0.443 RESID 110 (Y): CB 38.484 38.484 38.219 0.265 RESID 110 (Y): H 8.707 8.707 8.052 0.655 RESID 111 (P): HA 4.388 4.388 4.651 -0.263 RESID 111 (P): CA 64.847 64.847 64.384 0.463 RESID 111 (P): CB 31.381 31.381 32.051 -0.670 RESID 112 (H): N 115.542 115.542 113.314 2.228 RESID 112 (H): HA 4.482 4.482 4.517 -0.035 RESID 112 (H): CA 58.498 58.498 57.032 1.466 RESID 112 (H): CB 29.654 29.654 28.575 1.079 RESID 112 (H): H 8.196 8.196 8.383 -0.187 RESID 113 (L): N 120.583 120.583 120.038 0.545 RESID 113 (L): HA 4.165 4.165 4.299 -0.134 RESID 113 (L): CA 54.013 54.013 55.068 -1.055 RESID 113 (L): CB 41.669 41.669 41.620 0.049 RESID 113 (L): H 7.527 7.527 7.437 0.090 N HA C CA CB H RESID 60 (L): 2.808 -0.527 ----- -0.865 -1.016 -0.364 RESID 61 (A): 2.264 -0.405 ----- -0.294 -1.561 0.151 RESID 62 (A): 4.574 -0.433 ----- 1.470 -2.245 -0.488 RESID 63 (L): -0.413 -0.130 ----- -1.223 -1.510 -0.388 RESID 64 (H): 3.083 -0.469 ----- 1.098 -0.284 -0.374 RESID 65 (A): ----- -0.133 ----- 0.895 0.273 ----- RESID 66 (E): -3.720 0.105 ----- -0.301 0.102 -0.237 RESID 68 (P): ----- -0.063 ----- -0.364 0.382 ----- RESID 69 (L): -0.995 -0.006 ----- -1.127 -0.321 0.508 RESID 70 (A): -0.587 -0.793 ----- 0.199 -0.713 -0.311 RESID 71 (G): -4.962 ----- ----- 0.094 ----- -0.028 RESID 72 (L): -0.745 -0.213 ----- 0.400 -1.706 0.194 RESID 73 (P): ----- 0.087 ----- -1.337 -0.716 ----- RESID 74 (V): 1.557 -0.286 ----- 1.773 -0.685 -0.412 RESID 75 (T): -0.514 0.293 ----- 0.249 -59.818 0.717 RESID 76 (R): ----- -0.169 ----- ----- ----- -0.370 RESID 77 (S): -2.378 -0.138 ----- -0.887 -0.285 0.275 RESID 78 (D): -2.353 -0.017 ----- 0.735 2.921 -0.778 RESID 79 (A): -2.203 -0.167 ----- -0.323 1.322 -0.524 RESID 80 (R): -2.978 -0.301 ----- 1.928 -0.112 -0.193 RESID 81 (V): -0.581 -0.378 ----- 0.462 -0.003 -0.754 RESID 82 (L): -2.702 0.112 ----- -0.333 -0.010 -0.787 RESID 83 (I): 1.305 -0.061 ----- -0.011 0.645 0.078 RESID 84 (F): 2.710 -0.010 ----- 2.382 0.556 0.105 RESID 85 (N): -0.003 0.365 ----- -0.466 -0.652 0.198 RESID 86 (E): -0.562 0.126 ----- -0.393 0.565 -0.156 RESID 87 (W): 0.592 -0.186 ----- -0.319 -1.573 -0.500 RESID 88 (E): -1.492 -0.353 ----- 0.170 0.245 -0.190 RESID 89 (E): -3.724 0.101 ----- -0.909 0.352 -0.802 RESID 90 (R): 1.754 0.052 ----- -0.211 1.098 0.293 RESID 91 (K): 0.242 0.006 ----- -1.438 -0.644 0.512 RESID 92 (K): -0.038 -0.171 ----- 0.283 -0.070 -1.015 RESID 93 (S): -3.516 0.241 ----- -2.704 -0.187 -0.469 RESID 94 (D): 2.127 -0.263 ----- -1.735 -2.346 -0.774 RESID 95 (P): ----- ----- ----- 0.199 -0.827 ----- RESID 96 (W): -0.104 0.073 ----- 0.740 0.699 -0.355 RESID 97 (L): 2.901 0.903 ----- 1.587 -0.250 0.271 RESID 98 (R): 4.713 -0.093 ----- 0.655 -0.145 0.563 RESID 99 (L): 5.116 -0.739 ----- 0.196 -1.332 0.102 RESID 100 (D): -1.136 -0.228 ----- -0.998 -1.799 -0.579 RESID 101 (M): 2.699 -0.160 ----- -0.922 0.430 0.686 RESID 102 (S): -0.712 -0.283 ----- 1.576 -0.534 0.057 RESID 103 (D): -2.607 -0.226 ----- 0.361 -1.569 -0.106 RESID 104 (K): -2.809 -0.369 ----- 1.028 0.284 0.348 RESID 105 (A): -0.094 -0.215 ----- 0.210 -0.336 -0.333 RESID 106 (I): -0.423 -0.416 ----- 1.348 -0.210 0.199 RESID 107 (F): -1.091 -0.323 ----- -1.431 -0.544 0.145 RESID 108 (R): -2.714 -0.130 ----- -0.157 -0.007 -0.721 RESID 109 (R): 0.320 -0.018 ----- -0.927 0.812 -0.534 RESID 110 (Y): -0.294 0.096 ----- -0.443 0.265 0.655 RESID 111 (P): ----- -0.263 ----- 0.463 -0.670 ----- RESID 112 (H): 2.228 -0.035 ----- 1.466 1.079 -0.187 RESID 113 (L): 0.545 -0.134 ----- -1.055 0.049 0.090 DATA CS_STAT_INFO N RMS: 2.329 ppm Count: 48 Average Difference: 0.088 +/- 2.352 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 56 Average Difference: 0.108 +/- 0.303 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: 1.029 ppm Count: 53 Average Difference: -0.027 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 8.356 ppm Count: 52 Average Difference: 1.433 +/- 8.313 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 49 Average Difference: 0.138 +/- 0.442 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 124.440 -1.130 RESID 59 (A): HA 4.232 4.232 4.522 -0.290 RESID 59 (A): CA 52.274 52.274 51.852 0.422 RESID 59 (A): CB 19.623 19.623 19.091 0.532 RESID 59 (A): H 7.894 7.894 7.954 -0.060 RESID 60 (L): N 120.936 120.936 119.689 1.247 RESID 60 (L): HA 4.364 4.364 4.433 -0.069 RESID 60 (L): CA 54.130 54.130 55.798 -1.668 RESID 60 (L): CB 43.209 43.209 41.871 1.338 RESID 60 (L): H 8.046 8.046 8.126 -0.080 RESID 61 (A): N 125.460 125.460 121.588 3.872 RESID 61 (A): HA 4.364 4.364 4.356 0.008 RESID 61 (A): CA 51.176 51.176 51.550 -0.374 RESID 61 (A): CB 20.172 20.172 19.702 0.470 RESID 61 (A): H 8.338 8.338 7.511 0.827 RESID 62 (A): N 127.765 127.765 125.078 2.687 RESID 62 (A): HA 4.394 4.394 4.647 -0.253 RESID 62 (A): CA 51.888 51.888 50.985 0.903 RESID 62 (A): CB 18.806 18.806 20.369 -1.563 RESID 62 (A): H 8.487 8.487 8.912 -0.425 RESID 63 (L): N 120.199 120.199 118.333 1.866 RESID 63 (L): HA 4.828 4.828 5.036 -0.208 RESID 63 (L): CA 51.852 51.852 53.206 -1.354 RESID 63 (L): CB 44.081 44.081 45.643 -1.562 RESID 63 (L): H 7.927 7.927 8.182 -0.255 RESID 64 (H): N 122.277 122.277 118.484 3.793 RESID 64 (H): HA 4.114 4.114 4.591 -0.477 RESID 64 (H): CA 58.038 58.038 57.212 0.826 RESID 64 (H): CB 31.228 31.228 31.601 -0.373 RESID 64 (H): H 8.477 8.477 8.832 -0.355 RESID 65 (A): HA 4.339 4.339 4.470 -0.131 RESID 65 (A): CA 53.281 53.281 52.349 0.932 RESID 65 (A): CB 20.276 20.276 19.945 0.331 RESID 66 (E): N 113.868 113.868 117.578 -3.710 RESID 66 (E): HA 4.619 4.619 4.516 0.103 RESID 66 (E): CA 54.727 54.727 55.051 -0.324 RESID 66 (E): CB 32.894 32.894 32.806 0.089 RESID 66 (E): H 7.759 7.759 8.005 -0.246 RESID 68 (P): HA 4.219 4.219 4.294 -0.075 RESID 68 (P): CA 64.664 64.664 65.025 -0.361 RESID 68 (P): CB 32.066 32.066 31.691 0.375 RESID 69 (L): N 117.262 117.262 118.536 -1.274 RESID 69 (L): HA 4.182 4.182 4.230 -0.048 RESID 69 (L): CA 52.430 52.430 53.674 -1.244 RESID 69 (L): CB 40.907 40.907 41.514 -0.606 RESID 69 (L): H 8.439 8.439 7.958 0.481 RESID 70 (A): N 120.426 120.426 121.020 -0.594 RESID 70 (A): HA 3.411 3.411 4.185 -0.774 RESID 70 (A): CA 53.685 53.685 53.543 0.142 RESID 70 (A): CB 17.914 17.914 18.686 -0.772 RESID 70 (A): H 7.113 7.113 7.435 -0.322 RESID 71 (G): N 108.911 108.911 113.773 -4.862 RESID 71 (G): CA 45.215 45.215 45.128 0.087 RESID 71 (G): H 8.856 8.856 8.938 -0.082 RESID 72 (L): N 120.000 120.000 121.031 -1.031 RESID 72 (L): HA 4.769 4.769 4.978 -0.209 RESID 72 (L): CA 51.972 51.972 51.605 0.367 RESID 72 (L): CB 41.255 41.255 42.851 -1.596 RESID 72 (L): H 8.136 8.136 7.960 0.176 RESID 73 (P): HA 4.739 4.739 4.586 0.153 RESID 73 (P): CA 61.456 61.456 62.742 -1.286 RESID 73 (P): CB 31.245 31.245 32.023 -0.778 RESID 74 (V): N 121.723 121.723 119.423 2.300 RESID 74 (V): HA 3.446 3.446 3.833 -0.387 RESID 74 (V): CA 65.744 65.744 64.001 1.742 RESID 74 (V): CB 31.236 31.236 32.017 -0.781 RESID 74 (V): H 7.710 7.710 8.342 -0.632 RESID 75 (T): N 108.893 108.893 108.819 0.074 RESID 75 (T): HA 4.937 4.937 4.554 0.383 RESID 75 (T): CA 59.892 59.892 59.814 0.078 RESID 75 (T): CB 12.018 12.018 71.799 -59.782 RESID 75 (T): H 8.710 8.710 7.446 1.264 RESID 76 (R): HA 3.873 3.873 4.084 -0.211 RESID 76 (R): H 8.447 8.447 8.796 -0.349 RESID 77 (S): N 114.482 114.482 115.036 -0.554 RESID 77 (S): HA 4.061 4.061 4.199 -0.138 RESID 77 (S): CA 60.467 60.467 61.121 -0.654 RESID 77 (S): CB 62.449 62.449 62.678 -0.229 RESID 77 (S): H 8.105 8.105 7.956 0.149 RESID 78 (D): N 120.538 120.538 122.001 -1.463 RESID 78 (D): HA 4.333 4.333 4.374 -0.041 RESID 78 (D): CA 58.020 58.020 57.288 0.732 RESID 78 (D): CB 43.252 43.252 40.525 2.728 RESID 78 (D): H 7.300 7.300 8.145 -0.845 RESID 79 (A): N 120.614 120.614 123.118 -2.504 RESID 79 (A): HA 3.672 3.672 3.907 -0.235 RESID 79 (A): CA 54.886 54.886 55.312 -0.426 RESID 79 (A): CB 19.628 19.628 18.232 1.396 RESID 79 (A): H 7.767 7.767 8.383 -0.616 RESID 80 (R): N 116.203 116.203 119.330 -3.127 RESID 80 (R): HA 3.732 3.732 4.088 -0.356 RESID 80 (R): CA 61.441 61.441 59.145 2.296 RESID 80 (R): CB 30.266 30.266 30.061 0.206 RESID 80 (R): H 7.981 7.981 8.062 -0.081 RESID 81 (V): N 119.192 119.192 120.010 -0.818 RESID 81 (V): HA 3.582 3.582 3.946 -0.364 RESID 81 (V): CA 66.909 66.909 66.673 0.236 RESID 81 (V): CB 31.668 31.668 31.699 -0.031 RESID 81 (V): H 7.338 7.338 8.149 -0.811 RESID 82 (L): N 118.722 118.722 121.299 -2.577 RESID 82 (L): HA 4.044 4.044 3.970 0.074 RESID 82 (L): CA 58.356 58.356 58.622 -0.266 RESID 82 (L): CB 41.627 41.627 41.677 -0.050 RESID 82 (L): H 7.599 7.599 8.350 -0.751 RESID 83 (I): N 120.893 120.893 119.767 1.126 RESID 83 (I): HA 3.642 3.642 3.770 -0.128 RESID 83 (I): CA 65.669 65.669 65.574 0.095 RESID 83 (I): CB 38.579 38.579 38.021 0.558 RESID 83 (I): H 8.546 8.546 8.454 0.092 RESID 84 (F): N 123.343 123.343 120.468 2.875 RESID 84 (F): HA 4.084 4.084 4.134 -0.050 RESID 84 (F): CA 62.593 62.593 60.807 1.786 RESID 84 (F): CB 39.211 39.211 38.928 0.283 RESID 84 (F): H 8.622 8.622 8.622 -0.000 RESID 85 (N): N 118.037 118.037 117.844 0.193 RESID 85 (N): HA 4.426 4.426 4.105 0.321 RESID 85 (N): CA 56.045 56.045 56.768 -0.723 RESID 85 (N): CB 37.785 37.785 38.459 -0.674 RESID 85 (N): H 8.834 8.834 8.673 0.161 RESID 86 (E): N 121.098 121.098 122.369 -1.271 RESID 86 (E): HA 4.052 4.052 4.012 0.040 RESID 86 (E): CA 59.328 59.328 59.715 -0.387 RESID 86 (E): CB 30.253 30.253 29.553 0.700 RESID 86 (E): H 8.105 8.105 8.273 -0.168 RESID 87 (W): N 122.584 122.584 121.914 0.670 RESID 87 (W): HA 4.006 4.006 4.167 -0.161 RESID 87 (W): CA 61.545 61.545 61.796 -0.251 RESID 87 (W): CB 27.943 27.943 29.478 -1.535 RESID 87 (W): H 8.099 8.099 8.662 -0.562 RESID 88 (E): N 117.357 117.357 117.585 -0.228 RESID 88 (E): HA 2.919 2.919 3.344 -0.425 RESID 88 (E): CA 59.804 59.804 59.804 0.000 RESID 88 (E): CB 29.546 29.546 28.675 0.871 RESID 88 (E): H 8.440 8.440 8.409 0.031 RESID 89 (E): N 116.109 116.109 119.807 -3.698 RESID 89 (E): HA 3.995 3.995 3.777 0.218 RESID 89 (E): CA 58.329 58.329 59.301 -0.972 RESID 89 (E): CB 29.649 29.649 29.499 0.150 RESID 89 (E): H 7.244 7.244 7.976 -0.732 RESID 90 (R): N 120.512 120.512 118.067 2.445 RESID 90 (R): HA 3.920 3.920 3.924 -0.004 RESID 90 (R): CA 58.683 58.683 58.709 -0.026 RESID 90 (R): CB 30.659 30.659 29.676 0.983 RESID 90 (R): H 8.368 8.368 8.284 0.084 RESID 91 (K): N 120.024 120.024 119.712 0.312 RESID 91 (K): HA 3.964 3.964 3.992 -0.028 RESID 91 (K): CA 57.278 57.278 58.608 -1.330 RESID 91 (K): CB 30.582 30.582 31.323 -0.741 RESID 91 (K): H 8.491 8.491 7.933 0.558 RESID 92 (K): N 118.192 118.192 118.075 0.117 RESID 92 (K): HA 3.796 3.796 3.973 -0.177 RESID 92 (K): CA 58.976 58.976 58.674 0.302 RESID 92 (K): CB 32.188 32.188 32.172 0.015 RESID 92 (K): H 6.933 6.933 7.711 -0.778 RESID 93 (S): N 110.447 110.447 112.831 -2.384 RESID 93 (S): HA 4.484 4.484 4.415 0.069 RESID 93 (S): CA 58.386 58.386 60.686 -2.300 RESID 93 (S): CB 64.173 64.173 64.232 -0.059 RESID 93 (S): H 7.282 7.282 7.701 -0.419 RESID 94 (D): N 120.163 120.163 119.265 0.898 RESID 94 (D): HA 4.872 4.872 5.036 -0.164 RESID 94 (D): CA 51.157 51.157 52.723 -1.566 RESID 94 (D): CB 41.256 41.256 43.075 -1.819 RESID 94 (D): H 7.303 7.303 8.180 -0.877 RESID 95 (P): CA 63.871 63.871 63.607 0.264 RESID 95 (P): CB 31.497 31.497 32.222 -0.725 RESID 96 (W): N 117.486 117.486 117.147 0.339 RESID 96 (W): HA 4.637 4.637 4.586 0.051 RESID 96 (W): CA 56.061 56.061 54.950 1.111 RESID 96 (W): CB 28.605 28.605 28.619 -0.014 RESID 96 (W): H 7.484 7.484 7.908 -0.424 RESID 97 (L): N 123.510 123.510 121.812 1.698 RESID 97 (L): HA 4.098 4.098 3.119 0.979 RESID 97 (L): CA 56.024 56.024 54.539 1.485 RESID 97 (L): CB 42.893 42.893 42.159 0.734 RESID 97 (L): H 7.137 7.137 6.828 0.309 RESID 98 (R): N 129.724 129.724 125.178 4.546 RESID 98 (R): HA 4.486 4.486 4.555 -0.069 RESID 98 (R): CA 55.622 55.622 54.901 0.721 RESID 98 (R): CB 31.229 31.229 31.158 0.071 RESID 98 (R): H 8.825 8.825 8.327 0.498 RESID 99 (L): N 127.814 127.814 123.132 4.682 RESID 99 (L): HA 3.586 3.586 4.268 -0.682 RESID 99 (L): CA 54.352 54.352 54.356 -0.004 RESID 99 (L): CB 40.485 40.485 41.746 -1.261 RESID 99 (L): H 8.236 8.236 8.172 0.064 RESID 100 (D): N 126.633 126.633 128.856 -2.223 RESID 100 (D): HA 4.646 4.646 4.856 -0.210 RESID 100 (D): CA 52.894 52.894 54.209 -1.315 RESID 100 (D): CB 41.224 41.224 42.462 -1.238 RESID 100 (D): H 8.018 8.018 8.739 -0.721 RESID 101 (M): N 122.473 122.473 120.965 1.508 RESID 101 (M): HA 4.481 4.481 4.578 -0.097 RESID 101 (M): CA 53.398 53.398 54.434 -1.036 RESID 101 (M): CB 33.296 33.296 32.938 0.358 RESID 101 (M): H 8.639 8.639 8.007 0.632 RESID 102 (S): N 116.243 116.243 117.168 -0.925 RESID 102 (S): HA 4.114 4.114 4.406 -0.292 RESID 102 (S): CA 58.709 58.709 57.343 1.366 RESID 102 (S): CB 64.701 64.701 65.101 -0.400 RESID 102 (S): H 8.096 8.096 7.976 0.120 RESID 103 (D): N 121.639 121.639 124.109 -2.470 RESID 103 (D): HA 3.724 3.724 3.901 -0.177 RESID 103 (D): CA 57.296 57.296 57.164 0.132 RESID 103 (D): CB 38.720 38.720 40.467 -1.746 RESID 103 (D): H 8.669 8.669 8.746 -0.077 RESID 104 (K): N 116.276 116.276 118.982 -2.706 RESID 104 (K): HA 3.678 3.678 4.001 -0.323 RESID 104 (K): CA 59.833 59.833 58.830 1.003 RESID 104 (K): CB 32.090 32.090 32.200 -0.110 RESID 104 (K): H 7.775 7.775 7.627 0.148 RESID 105 (A): N 122.257 122.257 122.707 -0.450 RESID 105 (A): HA 3.873 3.873 4.073 -0.200 RESID 105 (A): CA 55.008 55.008 54.766 0.242 RESID 105 (A): CB 17.741 17.741 18.126 -0.385 RESID 105 (A): H 7.266 7.266 7.602 -0.336 RESID 106 (I): N 119.452 119.452 119.858 -0.406 RESID 106 (I): HA 3.419 3.419 3.808 -0.389 RESID 106 (I): CA 65.971 65.971 64.431 1.540 RESID 106 (I): CB 37.430 37.430 37.597 -0.167 RESID 106 (I): H 7.974 7.974 7.725 0.249 RESID 107 (F): N 117.814 117.814 118.657 -0.843 RESID 107 (F): HA 4.368 4.368 4.821 -0.453 RESID 107 (F): CA 56.844 56.844 58.111 -1.267 RESID 107 (F): CB 37.150 37.150 37.612 -0.462 RESID 107 (F): H 8.434 8.434 8.090 0.344 RESID 108 (R): N 117.368 117.368 120.240 -2.872 RESID 108 (R): HA 3.994 3.994 4.246 -0.252 RESID 108 (R): CA 58.682 58.682 58.103 0.579 RESID 108 (R): CB 30.287 30.287 30.116 0.171 RESID 108 (R): H 7.474 7.474 8.137 -0.663 RESID 109 (R): N 117.440 117.440 117.950 -0.510 RESID 109 (R): HA 3.900 3.900 4.052 -0.152 RESID 109 (R): CA 57.312 57.312 57.920 -0.608 RESID 109 (R): CB 31.626 31.626 31.238 0.388 RESID 109 (R): H 7.118 7.118 7.728 -0.610 RESID 110 (Y): N 116.060 116.060 118.054 -1.994 RESID 110 (Y): HA 5.265 5.265 5.153 0.112 RESID 110 (Y): CA 54.188 54.188 54.240 -0.052 RESID 110 (Y): CB 38.484 38.484 38.427 0.057 RESID 110 (Y): H 8.707 8.707 8.241 0.466 RESID 111 (P): HA 4.388 4.388 4.749 -0.361 RESID 111 (P): CA 64.847 64.847 64.238 0.609 RESID 111 (P): CB 31.381 31.381 32.180 -0.799 RESID 112 (H): N 115.542 115.542 114.701 0.841 RESID 112 (H): HA 4.482 4.482 4.559 -0.077 RESID 112 (H): CA 58.498 58.498 56.961 1.537 RESID 112 (H): CB 29.654 29.654 28.432 1.222 RESID 112 (H): H 8.196 8.196 8.419 -0.223 RESID 113 (L): N 120.583 120.583 119.113 1.470 RESID 113 (L): HA 4.165 4.165 4.345 -0.180 RESID 113 (L): CA 54.013 54.013 55.344 -1.331 RESID 113 (L): CB 41.669 41.669 41.907 -0.238 RESID 113 (L): H 7.527 7.527 7.550 -0.023 N HA C CA CB H RESID 60 (L): 1.247 -0.069 ----- -1.668 1.338 -0.080 RESID 61 (A): 3.872 0.008 ----- -0.374 0.470 0.827 RESID 62 (A): 2.687 -0.253 ----- 0.903 -1.563 -0.425 RESID 63 (L): 1.866 -0.208 ----- -1.354 -1.562 -0.255 RESID 64 (H): 3.793 -0.477 ----- 0.826 -0.373 -0.355 RESID 65 (A): ----- -0.131 ----- 0.932 0.331 ----- RESID 66 (E): -3.710 0.103 ----- -0.324 0.089 -0.246 RESID 68 (P): ----- -0.075 ----- -0.361 0.375 ----- RESID 69 (L): -1.274 -0.048 ----- -1.244 -0.606 0.481 RESID 70 (A): -0.594 -0.774 ----- 0.142 -0.772 -0.322 RESID 71 (G): -4.862 ----- ----- 0.087 ----- -0.082 RESID 72 (L): -1.031 -0.209 ----- 0.367 -1.596 0.176 RESID 73 (P): ----- 0.153 ----- -1.286 -0.778 ----- RESID 74 (V): 2.300 -0.387 ----- 1.742 -0.781 -0.632 RESID 75 (T): 0.074 0.383 ----- 0.078 -59.782 1.264 RESID 76 (R): ----- -0.211 ----- ----- ----- -0.349 RESID 77 (S): -0.554 -0.138 ----- -0.654 -0.229 0.149 RESID 78 (D): -1.463 -0.041 ----- 0.732 2.728 -0.845 RESID 79 (A): -2.504 -0.235 ----- -0.426 1.396 -0.616 RESID 80 (R): -3.127 -0.356 ----- 2.296 0.206 -0.081 RESID 81 (V): -0.818 -0.364 ----- 0.236 -0.031 -0.811 RESID 82 (L): -2.577 0.074 ----- -0.266 -0.050 -0.751 RESID 83 (I): 1.126 -0.128 ----- 0.095 0.558 0.092 RESID 84 (F): 2.875 -0.050 ----- 1.786 0.283 -0.000 RESID 85 (N): 0.193 0.321 ----- -0.723 -0.674 0.161 RESID 86 (E): -1.271 0.040 ----- -0.387 0.700 -0.168 RESID 87 (W): 0.670 -0.161 ----- -0.251 -1.535 -0.562 RESID 88 (E): -0.228 -0.425 ----- 0.000 0.871 0.031 RESID 89 (E): -3.698 0.218 ----- -0.972 0.150 -0.732 RESID 90 (R): 2.445 -0.004 ----- -0.026 0.983 0.084 RESID 91 (K): 0.312 -0.028 ----- -1.330 -0.741 0.558 RESID 92 (K): 0.117 -0.177 ----- 0.302 0.015 -0.778 RESID 93 (S): -2.384 0.069 ----- -2.300 -0.059 -0.419 RESID 94 (D): 0.898 -0.164 ----- -1.566 -1.819 -0.877 RESID 95 (P): ----- ----- ----- 0.264 -0.725 ----- RESID 96 (W): 0.339 0.051 ----- 1.111 -0.014 -0.424 RESID 97 (L): 1.698 0.979 ----- 1.485 0.734 0.309 RESID 98 (R): 4.546 -0.069 ----- 0.721 0.071 0.498 RESID 99 (L): 4.682 -0.682 ----- -0.004 -1.261 0.064 RESID 100 (D): -2.223 -0.210 ----- -1.315 -1.238 -0.721 RESID 101 (M): 1.508 -0.097 ----- -1.036 0.358 0.632 RESID 102 (S): -0.925 -0.292 ----- 1.366 -0.400 0.120 RESID 103 (D): -2.470 -0.177 ----- 0.132 -1.746 -0.077 RESID 104 (K): -2.706 -0.323 ----- 1.003 -0.110 0.148 RESID 105 (A): -0.450 -0.200 ----- 0.242 -0.385 -0.336 RESID 106 (I): -0.406 -0.389 ----- 1.540 -0.167 0.249 RESID 107 (F): -0.843 -0.453 ----- -1.267 -0.462 0.344 RESID 108 (R): -2.872 -0.252 ----- 0.579 0.171 -0.663 RESID 109 (R): -0.510 -0.152 ----- -0.608 0.388 -0.610 RESID 110 (Y): -1.994 0.112 ----- -0.052 0.057 0.466 RESID 111 (P): ----- -0.361 ----- 0.609 -0.799 ----- RESID 112 (H): 0.841 -0.077 ----- 1.537 1.222 -0.223 RESID 113 (L): 1.470 -0.180 ----- -1.331 -0.238 -0.023 DATA CS_STAT_INFO N RMS: 2.217 ppm Count: 48 Average Difference: 0.147 +/- 2.235 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 56 Average Difference: 0.101 +/- 0.295 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: 1.009 ppm Count: 53 Average Difference: -0.008 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 8.338 ppm Count: 52 Average Difference: 1.278 +/- 8.320 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 49 Average Difference: 0.120 +/- 0.477 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 122.530 0.780 RESID 59 (A): HA 4.232 4.232 3.963 0.269 RESID 59 (A): CA 52.274 52.274 52.233 0.041 RESID 59 (A): CB 19.623 19.623 18.508 1.115 RESID 59 (A): H 7.894 7.894 8.304 -0.410 RESID 60 (L): N 120.936 120.936 119.509 1.427 RESID 60 (L): HA 4.364 4.364 4.066 0.298 RESID 60 (L): CA 54.130 54.130 56.679 -2.549 RESID 60 (L): CB 43.209 43.209 42.091 1.118 RESID 60 (L): H 8.046 8.046 8.094 -0.048 RESID 61 (A): N 125.460 125.460 116.275 9.185 RESID 61 (A): HA 4.364 4.364 4.770 -0.406 RESID 61 (A): CA 51.176 51.176 50.887 0.289 RESID 61 (A): CB 20.172 20.172 21.325 -1.153 RESID 61 (A): H 8.338 8.338 7.436 0.902 RESID 62 (A): N 127.765 127.765 123.647 4.118 RESID 62 (A): HA 4.394 4.394 4.830 -0.436 RESID 62 (A): CA 51.888 51.888 50.333 1.555 RESID 62 (A): CB 18.806 18.806 21.130 -2.324 RESID 62 (A): H 8.487 8.487 9.043 -0.556 RESID 63 (L): N 120.199 120.199 120.671 -0.472 RESID 63 (L): HA 4.828 4.828 4.961 -0.133 RESID 63 (L): CA 51.852 51.852 53.031 -1.179 RESID 63 (L): CB 44.081 44.081 45.482 -1.401 RESID 63 (L): H 7.927 7.927 8.317 -0.390 RESID 64 (H): N 122.277 122.277 119.237 3.040 RESID 64 (H): HA 4.114 4.114 4.568 -0.454 RESID 64 (H): CA 58.038 58.038 57.016 1.022 RESID 64 (H): CB 31.228 31.228 31.458 -0.230 RESID 64 (H): H 8.477 8.477 8.826 -0.349 RESID 65 (A): HA 4.339 4.339 4.458 -0.119 RESID 65 (A): CA 53.281 53.281 52.489 0.792 RESID 65 (A): CB 20.276 20.276 19.949 0.327 RESID 66 (E): N 113.868 113.868 117.334 -3.466 RESID 66 (E): HA 4.619 4.619 4.514 0.105 RESID 66 (E): CA 54.727 54.727 55.042 -0.315 RESID 66 (E): CB 32.894 32.894 32.805 0.089 RESID 66 (E): H 7.759 7.759 8.007 -0.248 RESID 68 (P): HA 4.219 4.219 4.292 -0.073 RESID 68 (P): CA 64.664 64.664 65.029 -0.366 RESID 68 (P): CB 32.066 32.066 31.689 0.377 RESID 69 (L): N 117.262 117.262 118.504 -1.242 RESID 69 (L): HA 4.182 4.182 4.230 -0.048 RESID 69 (L): CA 52.430 52.430 53.683 -1.253 RESID 69 (L): CB 40.907 40.907 41.514 -0.607 RESID 69 (L): H 8.439 8.439 7.962 0.477 RESID 70 (A): N 120.426 120.426 121.102 -0.676 RESID 70 (A): HA 3.411 3.411 4.218 -0.807 RESID 70 (A): CA 53.685 53.685 53.492 0.193 RESID 70 (A): CB 17.914 17.914 18.648 -0.734 RESID 70 (A): H 7.113 7.113 7.432 -0.319 RESID 71 (G): N 108.911 108.911 112.698 -3.787 RESID 71 (G): CA 45.215 45.215 45.045 0.170 RESID 71 (G): H 8.856 8.856 8.792 0.064 RESID 72 (L): N 120.000 120.000 121.645 -1.645 RESID 72 (L): HA 4.769 4.769 4.933 -0.164 RESID 72 (L): CA 51.972 51.972 51.563 0.409 RESID 72 (L): CB 41.255 41.255 42.849 -1.594 RESID 72 (L): H 8.136 8.136 8.037 0.099 RESID 73 (P): HA 4.739 4.739 4.642 0.097 RESID 73 (P): CA 61.456 61.456 62.822 -1.366 RESID 73 (P): CB 31.245 31.245 31.936 -0.691 RESID 74 (V): N 121.723 121.723 120.445 1.278 RESID 74 (V): HA 3.446 3.446 3.712 -0.266 RESID 74 (V): CA 65.744 65.744 64.032 1.712 RESID 74 (V): CB 31.236 31.236 31.893 -0.657 RESID 74 (V): H 7.710 7.710 8.128 -0.418 RESID 75 (T): N 108.893 108.893 109.379 -0.486 RESID 75 (T): HA 4.937 4.937 4.519 0.418 RESID 75 (T): CA 59.892 59.892 59.573 0.319 RESID 75 (T): CB 12.018 12.018 71.914 -59.896 RESID 75 (T): H 8.710 8.710 8.012 0.698 RESID 76 (R): HA 3.873 3.873 4.046 -0.173 RESID 76 (R): H 8.447 8.447 8.862 -0.415 RESID 77 (S): N 114.482 114.482 115.374 -0.892 RESID 77 (S): HA 4.061 4.061 4.186 -0.124 RESID 77 (S): CA 60.467 60.467 61.502 -1.035 RESID 77 (S): CB 62.449 62.449 62.661 -0.212 RESID 77 (S): H 8.105 8.105 7.882 0.223 RESID 78 (D): N 120.538 120.538 122.720 -2.182 RESID 78 (D): HA 4.333 4.333 4.358 -0.025 RESID 78 (D): CA 58.020 58.020 57.239 0.781 RESID 78 (D): CB 43.252 43.252 40.319 2.933 RESID 78 (D): H 7.300 7.300 7.959 -0.659 RESID 79 (A): N 120.614 120.614 122.886 -2.272 RESID 79 (A): HA 3.672 3.672 3.861 -0.189 RESID 79 (A): CA 54.886 54.886 55.164 -0.279 RESID 79 (A): CB 19.628 19.628 18.278 1.350 RESID 79 (A): H 7.767 7.767 8.235 -0.468 RESID 80 (R): N 116.203 116.203 119.226 -3.023 RESID 80 (R): HA 3.732 3.732 4.002 -0.270 RESID 80 (R): CA 61.441 61.441 59.578 1.863 RESID 80 (R): CB 30.266 30.266 30.384 -0.118 RESID 80 (R): H 7.981 7.981 8.213 -0.232 RESID 81 (V): N 119.192 119.192 119.419 -0.227 RESID 81 (V): HA 3.582 3.582 4.011 -0.429 RESID 81 (V): CA 66.909 66.909 66.361 0.548 RESID 81 (V): CB 31.668 31.668 31.701 -0.033 RESID 81 (V): H 7.338 7.338 8.060 -0.722 RESID 82 (L): N 118.722 118.722 121.612 -2.890 RESID 82 (L): HA 4.044 4.044 3.872 0.172 RESID 82 (L): CA 58.356 58.356 58.797 -0.441 RESID 82 (L): CB 41.627 41.627 41.617 0.010 RESID 82 (L): H 7.599 7.599 8.434 -0.835 RESID 83 (I): N 120.893 120.893 119.398 1.495 RESID 83 (I): HA 3.642 3.642 3.700 -0.058 RESID 83 (I): CA 65.669 65.669 65.632 0.037 RESID 83 (I): CB 38.579 38.579 37.950 0.629 RESID 83 (I): H 8.546 8.546 8.353 0.193 RESID 84 (F): N 123.343 123.343 120.638 2.705 RESID 84 (F): HA 4.084 4.084 4.138 -0.054 RESID 84 (F): CA 62.593 62.593 60.153 2.440 RESID 84 (F): CB 39.211 39.211 38.649 0.562 RESID 84 (F): H 8.622 8.622 8.599 0.023 RESID 85 (N): N 118.037 118.037 117.931 0.106 RESID 85 (N): HA 4.426 4.426 4.228 0.198 RESID 85 (N): CA 56.045 56.045 56.149 -0.104 RESID 85 (N): CB 37.785 37.785 38.361 -0.576 RESID 85 (N): H 8.834 8.834 8.641 0.193 RESID 86 (E): N 121.098 121.098 122.435 -1.337 RESID 86 (E): HA 4.052 4.052 4.101 -0.049 RESID 86 (E): CA 59.328 59.328 59.767 -0.439 RESID 86 (E): CB 30.253 30.253 29.369 0.884 RESID 86 (E): H 8.105 8.105 8.342 -0.237 RESID 87 (W): N 122.584 122.584 121.445 1.139 RESID 87 (W): HA 4.006 4.006 4.190 -0.184 RESID 87 (W): CA 61.545 61.545 61.237 0.308 RESID 87 (W): CB 27.943 27.943 29.596 -1.653 RESID 87 (W): H 8.099 8.099 8.520 -0.421 RESID 88 (E): N 117.357 117.357 119.334 -1.977 RESID 88 (E): HA 2.919 2.919 3.257 -0.338 RESID 88 (E): CA 59.804 59.804 59.474 0.330 RESID 88 (E): CB 29.546 29.546 29.153 0.393 RESID 88 (E): H 8.440 8.440 8.678 -0.238 RESID 89 (E): N 116.109 116.109 119.888 -3.779 RESID 89 (E): HA 3.995 3.995 3.843 0.152 RESID 89 (E): CA 58.329 58.329 59.499 -1.170 RESID 89 (E): CB 29.649 29.649 29.526 0.123 RESID 89 (E): H 7.244 7.244 8.068 -0.824 RESID 90 (R): N 120.512 120.512 118.361 2.151 RESID 90 (R): HA 3.920 3.920 3.933 -0.013 RESID 90 (R): CA 58.683 58.683 58.908 -0.225 RESID 90 (R): CB 30.659 30.659 29.768 0.891 RESID 90 (R): H 8.368 8.368 8.093 0.275 RESID 91 (K): N 120.024 120.024 119.866 0.158 RESID 91 (K): HA 3.964 3.964 3.966 -0.002 RESID 91 (K): CA 57.278 57.278 58.510 -1.232 RESID 91 (K): CB 30.582 30.582 31.294 -0.712 RESID 91 (K): H 8.491 8.491 8.081 0.410 RESID 92 (K): N 118.192 118.192 118.394 -0.202 RESID 92 (K): HA 3.796 3.796 4.043 -0.247 RESID 92 (K): CA 58.976 58.976 58.273 0.703 RESID 92 (K): CB 32.188 32.188 31.813 0.375 RESID 92 (K): H 6.933 6.933 7.738 -0.805 RESID 93 (S): N 110.447 110.447 113.449 -3.002 RESID 93 (S): HA 4.484 4.484 4.329 0.155 RESID 93 (S): CA 58.386 58.386 60.605 -2.219 RESID 93 (S): CB 64.173 64.173 64.222 -0.049 RESID 93 (S): H 7.282 7.282 7.732 -0.450 RESID 94 (D): N 120.163 120.163 119.304 0.859 RESID 94 (D): HA 4.872 4.872 5.030 -0.158 RESID 94 (D): CA 51.157 51.157 52.784 -1.627 RESID 94 (D): CB 41.256 41.256 43.254 -1.998 RESID 94 (D): H 7.303 7.303 8.183 -0.880 RESID 95 (P): CA 63.871 63.871 64.159 -0.288 RESID 95 (P): CB 31.497 31.497 32.452 -0.955 RESID 96 (W): N 117.486 117.486 118.474 -0.988 RESID 96 (W): HA 4.637 4.637 4.559 0.078 RESID 96 (W): CA 56.061 56.061 56.027 0.034 RESID 96 (W): CB 28.605 28.605 28.304 0.301 RESID 96 (W): H 7.484 7.484 8.085 -0.601 RESID 97 (L): N 123.510 123.510 121.750 1.760 RESID 97 (L): HA 4.098 4.098 3.329 0.769 RESID 97 (L): CA 56.024 56.024 54.362 1.661 RESID 97 (L): CB 42.893 42.893 42.532 0.360 RESID 97 (L): H 7.137 7.137 6.826 0.311 RESID 98 (R): N 129.724 129.724 123.686 6.038 RESID 98 (R): HA 4.486 4.486 4.736 -0.250 RESID 98 (R): CA 55.622 55.622 54.428 1.194 RESID 98 (R): CB 31.229 31.229 32.146 -0.917 RESID 98 (R): H 8.825 8.825 8.280 0.545 RESID 99 (L): N 127.814 127.814 123.758 4.056 RESID 99 (L): HA 3.586 3.586 4.165 -0.579 RESID 99 (L): CA 54.352 54.352 54.412 -0.060 RESID 99 (L): CB 40.485 40.485 41.491 -1.006 RESID 99 (L): H 8.236 8.236 8.028 0.208 RESID 100 (D): N 126.633 126.633 128.609 -1.976 RESID 100 (D): HA 4.646 4.646 4.792 -0.146 RESID 100 (D): CA 52.894 52.894 54.030 -1.136 RESID 100 (D): CB 41.224 41.224 42.789 -1.565 RESID 100 (D): H 8.018 8.018 8.672 -0.654 RESID 101 (M): N 122.473 122.473 119.484 2.989 RESID 101 (M): HA 4.481 4.481 4.603 -0.122 RESID 101 (M): CA 53.398 53.398 54.310 -0.912 RESID 101 (M): CB 33.296 33.296 32.862 0.434 RESID 101 (M): H 8.639 8.639 7.898 0.741 RESID 102 (S): N 116.243 116.243 116.476 -0.233 RESID 102 (S): HA 4.114 4.114 4.338 -0.224 RESID 102 (S): CA 58.709 58.709 58.074 0.635 RESID 102 (S): CB 64.701 64.701 64.724 -0.023 RESID 102 (S): H 8.096 8.096 7.932 0.164 RESID 103 (D): N 121.639 121.639 122.754 -1.115 RESID 103 (D): HA 3.724 3.724 3.840 -0.116 RESID 103 (D): CA 57.296 57.296 57.961 -0.664 RESID 103 (D): CB 38.720 38.720 40.409 -1.689 RESID 103 (D): H 8.669 8.669 8.712 -0.043 RESID 104 (K): N 116.276 116.276 119.025 -2.749 RESID 104 (K): HA 3.678 3.678 4.037 -0.359 RESID 104 (K): CA 59.833 59.833 58.988 0.845 RESID 104 (K): CB 32.090 32.090 32.311 -0.221 RESID 104 (K): H 7.775 7.775 8.127 -0.352 RESID 105 (A): N 122.257 122.257 121.913 0.344 RESID 105 (A): HA 3.873 3.873 4.034 -0.161 RESID 105 (A): CA 55.008 55.008 54.931 0.077 RESID 105 (A): CB 17.741 17.741 18.167 -0.426 RESID 105 (A): H 7.266 7.266 7.541 -0.275 RESID 106 (I): N 119.452 119.452 119.573 -0.121 RESID 106 (I): HA 3.419 3.419 3.833 -0.414 RESID 106 (I): CA 65.971 65.971 64.430 1.541 RESID 106 (I): CB 37.430 37.430 37.628 -0.198 RESID 106 (I): H 7.974 7.974 7.909 0.065 RESID 107 (F): N 117.814 117.814 119.042 -1.228 RESID 107 (F): HA 4.368 4.368 4.724 -0.356 RESID 107 (F): CA 56.844 56.844 58.601 -1.757 RESID 107 (F): CB 37.150 37.150 37.611 -0.461 RESID 107 (F): H 8.434 8.434 7.985 0.449 RESID 108 (R): N 117.368 117.368 119.140 -1.772 RESID 108 (R): HA 3.994 3.994 4.205 -0.211 RESID 108 (R): CA 58.682 58.682 58.234 0.448 RESID 108 (R): CB 30.287 30.287 29.784 0.503 RESID 108 (R): H 7.474 7.474 8.479 -1.005 RESID 109 (R): N 117.440 117.440 117.092 0.348 RESID 109 (R): HA 3.900 3.900 3.963 -0.063 RESID 109 (R): CA 57.312 57.312 58.195 -0.883 RESID 109 (R): CB 31.626 31.626 30.809 0.817 RESID 109 (R): H 7.118 7.118 7.638 -0.520 RESID 110 (Y): N 116.060 116.060 116.320 -0.260 RESID 110 (Y): HA 5.265 5.265 5.164 0.101 RESID 110 (Y): CA 54.188 54.188 54.687 -0.499 RESID 110 (Y): CB 38.484 38.484 38.416 0.068 RESID 110 (Y): H 8.707 8.707 8.125 0.582 RESID 111 (P): HA 4.388 4.388 4.702 -0.314 RESID 111 (P): CA 64.847 64.847 64.337 0.510 RESID 111 (P): CB 31.381 31.381 32.047 -0.666 RESID 112 (H): N 115.542 115.542 112.823 2.719 RESID 112 (H): HA 4.482 4.482 4.526 -0.044 RESID 112 (H): CA 58.498 58.498 56.916 1.582 RESID 112 (H): CB 29.654 29.654 28.627 1.028 RESID 112 (H): H 8.196 8.196 8.369 -0.173 RESID 113 (L): N 120.583 120.583 120.090 0.493 RESID 113 (L): HA 4.165 4.165 4.300 -0.135 RESID 113 (L): CA 54.013 54.013 55.252 -1.239 RESID 113 (L): CB 41.669 41.669 41.807 -0.138 RESID 113 (L): H 7.527 7.527 7.487 0.040 N HA C CA CB H RESID 60 (L): 1.427 0.298 ----- -2.549 1.118 -0.048 RESID 61 (A): 9.185 -0.406 ----- 0.289 -1.153 0.902 RESID 62 (A): 4.118 -0.436 ----- 1.555 -2.324 -0.556 RESID 63 (L): -0.472 -0.133 ----- -1.179 -1.401 -0.390 RESID 64 (H): 3.040 -0.454 ----- 1.022 -0.230 -0.349 RESID 65 (A): ----- -0.119 ----- 0.792 0.327 ----- RESID 66 (E): -3.466 0.105 ----- -0.315 0.089 -0.248 RESID 68 (P): ----- -0.073 ----- -0.366 0.377 ----- RESID 69 (L): -1.242 -0.048 ----- -1.253 -0.607 0.477 RESID 70 (A): -0.676 -0.807 ----- 0.193 -0.734 -0.319 RESID 71 (G): -3.787 ----- ----- 0.170 ----- 0.064 RESID 72 (L): -1.645 -0.164 ----- 0.409 -1.594 0.099 RESID 73 (P): ----- 0.097 ----- -1.366 -0.691 ----- RESID 74 (V): 1.278 -0.266 ----- 1.712 -0.657 -0.418 RESID 75 (T): -0.486 0.418 ----- 0.319 -59.896 0.698 RESID 76 (R): ----- -0.173 ----- ----- ----- -0.415 RESID 77 (S): -0.892 -0.124 ----- -1.035 -0.212 0.223 RESID 78 (D): -2.182 -0.025 ----- 0.781 2.933 -0.659 RESID 79 (A): -2.272 -0.189 ----- -0.279 1.350 -0.468 RESID 80 (R): -3.023 -0.270 ----- 1.863 -0.118 -0.232 RESID 81 (V): -0.227 -0.429 ----- 0.548 -0.033 -0.722 RESID 82 (L): -2.890 0.172 ----- -0.441 0.010 -0.835 RESID 83 (I): 1.495 -0.058 ----- 0.037 0.629 0.193 RESID 84 (F): 2.705 -0.054 ----- 2.440 0.562 0.023 RESID 85 (N): 0.106 0.198 ----- -0.104 -0.576 0.193 RESID 86 (E): -1.337 -0.049 ----- -0.439 0.884 -0.237 RESID 87 (W): 1.139 -0.184 ----- 0.308 -1.653 -0.421 RESID 88 (E): -1.977 -0.338 ----- 0.330 0.393 -0.238 RESID 89 (E): -3.779 0.152 ----- -1.170 0.123 -0.824 RESID 90 (R): 2.151 -0.013 ----- -0.225 0.891 0.275 RESID 91 (K): 0.158 -0.002 ----- -1.232 -0.712 0.410 RESID 92 (K): -0.202 -0.247 ----- 0.703 0.375 -0.805 RESID 93 (S): -3.002 0.155 ----- -2.219 -0.049 -0.450 RESID 94 (D): 0.859 -0.158 ----- -1.627 -1.998 -0.880 RESID 95 (P): ----- ----- ----- -0.288 -0.955 ----- RESID 96 (W): -0.988 0.078 ----- 0.034 0.301 -0.601 RESID 97 (L): 1.760 0.769 ----- 1.661 0.360 0.311 RESID 98 (R): 6.038 -0.250 ----- 1.194 -0.917 0.545 RESID 99 (L): 4.056 -0.579 ----- -0.060 -1.006 0.208 RESID 100 (D): -1.976 -0.146 ----- -1.136 -1.565 -0.654 RESID 101 (M): 2.989 -0.122 ----- -0.912 0.434 0.741 RESID 102 (S): -0.233 -0.224 ----- 0.635 -0.023 0.164 RESID 103 (D): -1.115 -0.116 ----- -0.664 -1.689 -0.043 RESID 104 (K): -2.749 -0.359 ----- 0.845 -0.221 -0.352 RESID 105 (A): 0.344 -0.161 ----- 0.077 -0.426 -0.275 RESID 106 (I): -0.121 -0.414 ----- 1.541 -0.198 0.065 RESID 107 (F): -1.228 -0.356 ----- -1.757 -0.461 0.449 RESID 108 (R): -1.772 -0.211 ----- 0.448 0.503 -1.005 RESID 109 (R): 0.348 -0.063 ----- -0.883 0.817 -0.520 RESID 110 (Y): -0.260 0.101 ----- -0.499 0.068 0.582 RESID 111 (P): ----- -0.314 ----- 0.510 -0.666 ----- RESID 112 (H): 2.719 -0.044 ----- 1.582 1.028 -0.173 RESID 113 (L): 0.493 -0.135 ----- -1.239 -0.138 0.040 DATA CS_STAT_INFO N RMS: 2.546 ppm Count: 48 Average Difference: -0.066 +/- 2.572 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 56 Average Difference: 0.084 +/- 0.286 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: 1.073 ppm Count: 53 Average Difference: 0.023 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 8.361 ppm Count: 52 Average Difference: 1.312 +/- 8.338 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 49 Average Difference: 0.140 +/- 0.470 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 123.806 -0.496 RESID 59 (A): HA 4.232 4.232 4.401 -0.169 RESID 59 (A): CA 52.274 52.274 52.128 0.146 RESID 59 (A): CB 19.623 19.623 19.052 0.571 RESID 59 (A): H 7.894 7.894 8.355 -0.461 RESID 60 (L): N 120.936 120.936 117.873 3.063 RESID 60 (L): HA 4.364 4.364 3.912 0.452 RESID 60 (L): CA 54.130 54.130 55.586 -1.456 RESID 60 (L): CB 43.209 43.209 41.992 1.217 RESID 60 (L): H 8.046 8.046 7.462 0.584 RESID 61 (A): N 125.460 125.460 123.537 1.923 RESID 61 (A): HA 4.364 4.364 4.322 0.042 RESID 61 (A): CA 51.176 51.176 52.198 -1.022 RESID 61 (A): CB 20.172 20.172 19.445 0.727 RESID 61 (A): H 8.338 8.338 8.280 0.058 RESID 62 (A): N 127.765 127.765 126.664 1.101 RESID 62 (A): HA 4.394 4.394 4.664 -0.270 RESID 62 (A): CA 51.888 51.888 50.788 1.100 RESID 62 (A): CB 18.806 18.806 21.127 -2.321 RESID 62 (A): H 8.487 8.487 8.957 -0.470 RESID 63 (L): N 120.199 120.199 120.260 -0.061 RESID 63 (L): HA 4.828 4.828 4.936 -0.108 RESID 63 (L): CA 51.852 51.852 53.061 -1.209 RESID 63 (L): CB 44.081 44.081 45.718 -1.637 RESID 63 (L): H 7.927 7.927 8.251 -0.324 RESID 64 (H): N 122.277 122.277 119.254 3.023 RESID 64 (H): HA 4.114 4.114 4.594 -0.480 RESID 64 (H): CA 58.038 58.038 56.906 1.132 RESID 64 (H): CB 31.228 31.228 31.541 -0.313 RESID 64 (H): H 8.477 8.477 8.876 -0.399 RESID 65 (A): HA 4.339 4.339 4.467 -0.128 RESID 65 (A): CA 53.281 53.281 52.418 0.863 RESID 65 (A): CB 20.276 20.276 19.994 0.282 RESID 66 (E): N 113.868 113.868 117.495 -3.627 RESID 66 (E): HA 4.619 4.619 4.514 0.105 RESID 66 (E): CA 54.727 54.727 55.017 -0.290 RESID 66 (E): CB 32.894 32.894 32.810 0.084 RESID 66 (E): H 7.759 7.759 7.996 -0.237 RESID 68 (P): HA 4.219 4.219 4.282 -0.063 RESID 68 (P): CA 64.664 64.664 65.024 -0.360 RESID 68 (P): CB 32.066 32.066 31.680 0.386 RESID 69 (L): N 117.262 117.262 118.267 -1.005 RESID 69 (L): HA 4.182 4.182 4.190 -0.008 RESID 69 (L): CA 52.430 52.430 53.515 -1.085 RESID 69 (L): CB 40.907 40.907 41.239 -0.332 RESID 69 (L): H 8.439 8.439 7.933 0.506 RESID 70 (A): N 120.426 120.426 121.069 -0.643 RESID 70 (A): HA 3.411 3.411 4.202 -0.791 RESID 70 (A): CA 53.685 53.685 53.489 0.196 RESID 70 (A): CB 17.914 17.914 18.620 -0.706 RESID 70 (A): H 7.113 7.113 7.424 -0.311 RESID 71 (G): N 108.911 108.911 113.889 -4.978 RESID 71 (G): CA 45.215 45.215 45.113 0.102 RESID 71 (G): H 8.856 8.856 8.883 -0.027 RESID 72 (L): N 120.000 120.000 120.799 -0.799 RESID 72 (L): HA 4.769 4.769 4.997 -0.228 RESID 72 (L): CA 51.972 51.972 51.602 0.370 RESID 72 (L): CB 41.255 41.255 42.931 -1.675 RESID 72 (L): H 8.136 8.136 7.942 0.194 RESID 73 (P): HA 4.739 4.739 4.641 0.098 RESID 73 (P): CA 61.456 61.456 62.877 -1.421 RESID 73 (P): CB 31.245 31.245 31.968 -0.723 RESID 74 (V): N 121.723 121.723 119.880 1.843 RESID 74 (V): HA 3.446 3.446 3.804 -0.358 RESID 74 (V): CA 65.744 65.744 63.740 2.004 RESID 74 (V): CB 31.236 31.236 31.988 -0.752 RESID 74 (V): H 7.710 7.710 8.121 -0.411 RESID 75 (T): N 108.893 108.893 109.842 -0.949 RESID 75 (T): HA 4.937 4.937 4.616 0.321 RESID 75 (T): CA 59.892 59.892 59.668 0.224 RESID 75 (T): CB 12.018 12.018 72.039 -60.021 RESID 75 (T): H 8.710 8.710 8.040 0.670 RESID 76 (R): HA 3.873 3.873 4.054 -0.181 RESID 76 (R): H 8.447 8.447 8.737 -0.290 RESID 77 (S): N 114.482 114.482 115.936 -1.454 RESID 77 (S): HA 4.061 4.061 4.139 -0.078 RESID 77 (S): CA 60.467 60.467 61.562 -1.095 RESID 77 (S): CB 62.449 62.449 62.501 -0.052 RESID 77 (S): H 8.105 8.105 8.040 0.065 RESID 78 (D): N 120.538 120.538 122.453 -1.915 RESID 78 (D): HA 4.333 4.333 4.340 -0.007 RESID 78 (D): CA 58.020 58.020 57.195 0.825 RESID 78 (D): CB 43.252 43.252 40.303 2.949 RESID 78 (D): H 7.300 7.300 8.070 -0.770 RESID 79 (A): N 120.614 120.614 122.740 -2.126 RESID 79 (A): HA 3.672 3.672 3.761 -0.089 RESID 79 (A): CA 54.886 54.886 55.141 -0.255 RESID 79 (A): CB 19.628 19.628 18.263 1.365 RESID 79 (A): H 7.767 7.767 8.167 -0.400 RESID 80 (R): N 116.203 116.203 119.044 -2.841 RESID 80 (R): HA 3.732 3.732 3.997 -0.265 RESID 80 (R): CA 61.441 61.441 59.386 2.055 RESID 80 (R): CB 30.266 30.266 30.330 -0.064 RESID 80 (R): H 7.981 7.981 8.151 -0.170 RESID 81 (V): N 119.192 119.192 120.054 -0.862 RESID 81 (V): HA 3.582 3.582 3.904 -0.322 RESID 81 (V): CA 66.909 66.909 66.907 0.002 RESID 81 (V): CB 31.668 31.668 31.819 -0.151 RESID 81 (V): H 7.338 7.338 8.188 -0.850 RESID 82 (L): N 118.722 118.722 121.301 -2.579 RESID 82 (L): HA 4.044 4.044 3.906 0.138 RESID 82 (L): CA 58.356 58.356 58.657 -0.301 RESID 82 (L): CB 41.627 41.627 41.633 -0.006 RESID 82 (L): H 7.599 7.599 8.344 -0.745 RESID 83 (I): N 120.893 120.893 119.531 1.362 RESID 83 (I): HA 3.642 3.642 3.651 -0.009 RESID 83 (I): CA 65.669 65.669 65.553 0.116 RESID 83 (I): CB 38.579 38.579 37.893 0.686 RESID 83 (I): H 8.546 8.546 8.330 0.216 RESID 84 (F): N 123.343 123.343 120.509 2.834 RESID 84 (F): HA 4.084 4.084 3.973 0.111 RESID 84 (F): CA 62.593 62.593 60.428 2.165 RESID 84 (F): CB 39.211 39.211 38.501 0.710 RESID 84 (F): H 8.622 8.622 8.403 0.219 RESID 85 (N): N 118.037 118.037 118.079 -0.042 RESID 85 (N): HA 4.426 4.426 3.929 0.497 RESID 85 (N): CA 56.045 56.045 56.371 -0.326 RESID 85 (N): CB 37.785 37.785 38.479 -0.694 RESID 85 (N): H 8.834 8.834 8.547 0.287 RESID 86 (E): N 121.098 121.098 121.258 -0.160 RESID 86 (E): HA 4.052 4.052 3.914 0.138 RESID 86 (E): CA 59.328 59.328 59.556 -0.228 RESID 86 (E): CB 30.253 30.253 29.672 0.581 RESID 86 (E): H 8.105 8.105 8.145 -0.040 RESID 87 (W): N 122.584 122.584 121.941 0.643 RESID 87 (W): HA 4.006 4.006 4.168 -0.162 RESID 87 (W): CA 61.545 61.545 61.954 -0.409 RESID 87 (W): CB 27.943 27.943 29.471 -1.528 RESID 87 (W): H 8.099 8.099 8.640 -0.541 RESID 88 (E): N 117.357 117.357 118.704 -1.347 RESID 88 (E): HA 2.919 2.919 3.365 -0.446 RESID 88 (E): CA 59.804 59.804 59.867 -0.063 RESID 88 (E): CB 29.546 29.546 29.277 0.269 RESID 88 (E): H 8.440 8.440 8.486 -0.046 RESID 89 (E): N 116.109 116.109 118.951 -2.842 RESID 89 (E): HA 3.995 3.995 3.861 0.134 RESID 89 (E): CA 58.329 58.329 59.455 -1.126 RESID 89 (E): CB 29.649 29.649 29.497 0.152 RESID 89 (E): H 7.244 7.244 8.028 -0.784 RESID 90 (R): N 120.512 120.512 118.659 1.853 RESID 90 (R): HA 3.920 3.920 3.968 -0.048 RESID 90 (R): CA 58.683 58.683 58.734 -0.051 RESID 90 (R): CB 30.659 30.659 29.798 0.861 RESID 90 (R): H 8.368 8.368 8.150 0.218 RESID 91 (K): N 120.024 120.024 120.075 -0.051 RESID 91 (K): HA 3.964 3.964 4.006 -0.042 RESID 91 (K): CA 57.278 57.278 58.517 -1.240 RESID 91 (K): CB 30.582 30.582 31.210 -0.628 RESID 91 (K): H 8.491 8.491 8.033 0.458 RESID 92 (K): N 118.192 118.192 118.648 -0.456 RESID 92 (K): HA 3.796 3.796 4.003 -0.207 RESID 92 (K): CA 58.976 58.976 58.744 0.232 RESID 92 (K): CB 32.188 32.188 32.352 -0.164 RESID 92 (K): H 6.933 6.933 7.704 -0.771 RESID 93 (S): N 110.447 110.447 113.229 -2.782 RESID 93 (S): HA 4.484 4.484 4.352 0.132 RESID 93 (S): CA 58.386 58.386 60.442 -2.056 RESID 93 (S): CB 64.173 64.173 64.172 0.001 RESID 93 (S): H 7.282 7.282 7.713 -0.431 RESID 94 (D): N 120.163 120.163 119.703 0.460 RESID 94 (D): HA 4.872 4.872 5.055 -0.183 RESID 94 (D): CA 51.157 51.157 52.546 -1.389 RESID 94 (D): CB 41.256 41.256 43.067 -1.811 RESID 94 (D): H 7.303 7.303 8.161 -0.858 RESID 95 (P): CA 63.871 63.871 64.193 -0.322 RESID 95 (P): CB 31.497 31.497 32.464 -0.967 RESID 96 (W): N 117.486 117.486 117.122 0.364 RESID 96 (W): HA 4.637 4.637 4.622 0.015 RESID 96 (W): CA 56.061 56.061 55.847 0.214 RESID 96 (W): CB 28.605 28.605 28.075 0.530 RESID 96 (W): H 7.484 7.484 8.059 -0.575 RESID 97 (L): N 123.510 123.510 120.382 3.128 RESID 97 (L): HA 4.098 4.098 3.548 0.550 RESID 97 (L): CA 56.024 56.024 54.569 1.456 RESID 97 (L): CB 42.893 42.893 43.157 -0.264 RESID 97 (L): H 7.137 7.137 6.949 0.188 RESID 98 (R): N 129.724 129.724 123.563 6.161 RESID 98 (R): HA 4.486 4.486 4.686 -0.200 RESID 98 (R): CA 55.622 55.622 54.412 1.210 RESID 98 (R): CB 31.229 31.229 32.744 -1.515 RESID 98 (R): H 8.825 8.825 8.220 0.605 RESID 99 (L): N 127.814 127.814 123.707 4.107 RESID 99 (L): HA 3.586 3.586 4.003 -0.417 RESID 99 (L): CA 54.352 54.352 53.995 0.357 RESID 99 (L): CB 40.485 40.485 41.278 -0.793 RESID 99 (L): H 8.236 8.236 8.010 0.226 RESID 100 (D): N 126.633 126.633 126.412 0.221 RESID 100 (D): HA 4.646 4.646 4.766 -0.120 RESID 100 (D): CA 52.894 52.894 53.721 -0.827 RESID 100 (D): CB 41.224 41.224 42.909 -1.685 RESID 100 (D): H 8.018 8.018 8.406 -0.388 RESID 101 (M): N 122.473 122.473 120.049 2.424 RESID 101 (M): HA 4.481 4.481 4.617 -0.136 RESID 101 (M): CA 53.398 53.398 54.385 -0.987 RESID 101 (M): CB 33.296 33.296 32.957 0.339 RESID 101 (M): H 8.639 8.639 7.945 0.694 RESID 102 (S): N 116.243 116.243 117.444 -1.201 RESID 102 (S): HA 4.114 4.114 4.336 -0.222 RESID 102 (S): CA 58.709 58.709 57.385 1.324 RESID 102 (S): CB 64.701 64.701 65.081 -0.380 RESID 102 (S): H 8.096 8.096 8.209 -0.113 RESID 103 (D): N 121.639 121.639 124.327 -2.688 RESID 103 (D): HA 3.724 3.724 3.908 -0.184 RESID 103 (D): CA 57.296 57.296 57.165 0.131 RESID 103 (D): CB 38.720 38.720 40.393 -1.673 RESID 103 (D): H 8.669 8.669 8.789 -0.120 RESID 104 (K): N 116.276 116.276 118.973 -2.697 RESID 104 (K): HA 3.678 3.678 4.065 -0.387 RESID 104 (K): CA 59.833 59.833 58.669 1.164 RESID 104 (K): CB 32.090 32.090 31.847 0.243 RESID 104 (K): H 7.775 7.775 7.567 0.208 RESID 105 (A): N 122.257 122.257 122.580 -0.323 RESID 105 (A): HA 3.873 3.873 4.058 -0.185 RESID 105 (A): CA 55.008 55.008 54.796 0.212 RESID 105 (A): CB 17.741 17.741 18.049 -0.308 RESID 105 (A): H 7.266 7.266 7.573 -0.307 RESID 106 (I): N 119.452 119.452 119.769 -0.317 RESID 106 (I): HA 3.419 3.419 3.814 -0.395 RESID 106 (I): CA 65.971 65.971 64.449 1.522 RESID 106 (I): CB 37.430 37.430 37.565 -0.135 RESID 106 (I): H 7.974 7.974 7.710 0.264 RESID 107 (F): N 117.814 117.814 118.330 -0.516 RESID 107 (F): HA 4.368 4.368 4.730 -0.362 RESID 107 (F): CA 56.844 56.844 58.102 -1.258 RESID 107 (F): CB 37.150 37.150 37.597 -0.447 RESID 107 (F): H 8.434 8.434 8.016 0.418 RESID 108 (R): N 117.368 117.368 120.691 -3.323 RESID 108 (R): HA 3.994 3.994 4.094 -0.100 RESID 108 (R): CA 58.682 58.682 58.967 -0.285 RESID 108 (R): CB 30.287 30.287 30.341 -0.054 RESID 108 (R): H 7.474 7.474 8.125 -0.651 RESID 109 (R): N 117.440 117.440 116.487 0.953 RESID 109 (R): HA 3.900 3.900 4.032 -0.132 RESID 109 (R): CA 57.312 57.312 57.049 0.263 RESID 109 (R): CB 31.626 31.626 30.684 0.942 RESID 109 (R): H 7.118 7.118 7.728 -0.610 RESID 110 (Y): N 116.060 116.060 117.242 -1.182 RESID 110 (Y): HA 5.265 5.265 5.179 0.086 RESID 110 (Y): CA 54.188 54.188 54.752 -0.564 RESID 110 (Y): CB 38.484 38.484 38.406 0.078 RESID 110 (Y): H 8.707 8.707 8.101 0.606 RESID 111 (P): HA 4.388 4.388 4.704 -0.316 RESID 111 (P): CA 64.847 64.847 64.316 0.531 RESID 111 (P): CB 31.381 31.381 32.115 -0.734 RESID 112 (H): N 115.542 115.542 114.582 0.960 RESID 112 (H): HA 4.482 4.482 4.525 -0.043 RESID 112 (H): CA 58.498 58.498 57.218 1.280 RESID 112 (H): CB 29.654 29.654 28.501 1.153 RESID 112 (H): H 8.196 8.196 8.322 -0.126 RESID 113 (L): N 120.583 120.583 119.776 0.807 RESID 113 (L): HA 4.165 4.165 4.184 -0.019 RESID 113 (L): CA 54.013 54.013 55.860 -1.847 RESID 113 (L): CB 41.669 41.669 42.211 -0.542 RESID 113 (L): H 7.527 7.527 7.353 0.174 N HA C CA CB H RESID 60 (L): 3.063 0.452 ----- -1.456 1.217 0.584 RESID 61 (A): 1.923 0.042 ----- -1.022 0.727 0.058 RESID 62 (A): 1.101 -0.270 ----- 1.100 -2.321 -0.470 RESID 63 (L): -0.061 -0.108 ----- -1.209 -1.637 -0.324 RESID 64 (H): 3.023 -0.480 ----- 1.132 -0.313 -0.399 RESID 65 (A): ----- -0.128 ----- 0.863 0.282 ----- RESID 66 (E): -3.627 0.105 ----- -0.290 0.084 -0.237 RESID 68 (P): ----- -0.063 ----- -0.360 0.386 ----- RESID 69 (L): -1.005 -0.008 ----- -1.085 -0.332 0.506 RESID 70 (A): -0.643 -0.791 ----- 0.196 -0.706 -0.311 RESID 71 (G): -4.978 ----- ----- 0.102 ----- -0.027 RESID 72 (L): -0.799 -0.228 ----- 0.370 -1.675 0.194 RESID 73 (P): ----- 0.098 ----- -1.421 -0.723 ----- RESID 74 (V): 1.843 -0.358 ----- 2.004 -0.752 -0.411 RESID 75 (T): -0.949 0.321 ----- 0.224 -60.021 0.670 RESID 76 (R): ----- -0.181 ----- ----- ----- -0.290 RESID 77 (S): -1.454 -0.078 ----- -1.095 -0.052 0.065 RESID 78 (D): -1.915 -0.007 ----- 0.825 2.949 -0.770 RESID 79 (A): -2.126 -0.089 ----- -0.255 1.365 -0.400 RESID 80 (R): -2.841 -0.265 ----- 2.055 -0.064 -0.170 RESID 81 (V): -0.862 -0.322 ----- 0.002 -0.151 -0.850 RESID 82 (L): -2.579 0.138 ----- -0.301 -0.006 -0.745 RESID 83 (I): 1.362 -0.009 ----- 0.116 0.686 0.216 RESID 84 (F): 2.834 0.111 ----- 2.165 0.710 0.219 RESID 85 (N): -0.042 0.497 ----- -0.326 -0.694 0.287 RESID 86 (E): -0.160 0.138 ----- -0.228 0.581 -0.040 RESID 87 (W): 0.643 -0.162 ----- -0.409 -1.528 -0.541 RESID 88 (E): -1.347 -0.446 ----- -0.063 0.269 -0.046 RESID 89 (E): -2.842 0.134 ----- -1.126 0.152 -0.784 RESID 90 (R): 1.853 -0.048 ----- -0.051 0.861 0.218 RESID 91 (K): -0.051 -0.042 ----- -1.240 -0.628 0.458 RESID 92 (K): -0.456 -0.207 ----- 0.232 -0.164 -0.771 RESID 93 (S): -2.782 0.132 ----- -2.056 0.001 -0.431 RESID 94 (D): 0.460 -0.183 ----- -1.389 -1.811 -0.858 RESID 95 (P): ----- ----- ----- -0.322 -0.967 ----- RESID 96 (W): 0.364 0.015 ----- 0.214 0.530 -0.575 RESID 97 (L): 3.128 0.550 ----- 1.456 -0.264 0.188 RESID 98 (R): 6.161 -0.200 ----- 1.210 -1.515 0.605 RESID 99 (L): 4.107 -0.417 ----- 0.357 -0.793 0.226 RESID 100 (D): 0.221 -0.120 ----- -0.827 -1.685 -0.388 RESID 101 (M): 2.424 -0.136 ----- -0.987 0.339 0.694 RESID 102 (S): -1.201 -0.222 ----- 1.324 -0.380 -0.113 RESID 103 (D): -2.688 -0.184 ----- 0.131 -1.673 -0.120 RESID 104 (K): -2.697 -0.387 ----- 1.164 0.243 0.208 RESID 105 (A): -0.323 -0.185 ----- 0.212 -0.308 -0.307 RESID 106 (I): -0.317 -0.395 ----- 1.522 -0.135 0.264 RESID 107 (F): -0.516 -0.362 ----- -1.258 -0.447 0.418 RESID 108 (R): -3.323 -0.100 ----- -0.285 -0.054 -0.651 RESID 109 (R): 0.953 -0.132 ----- 0.263 0.942 -0.610 RESID 110 (Y): -1.182 0.086 ----- -0.564 0.078 0.606 RESID 111 (P): ----- -0.316 ----- 0.531 -0.734 ----- RESID 112 (H): 0.960 -0.043 ----- 1.280 1.153 -0.126 RESID 113 (L): 0.807 -0.019 ----- -1.847 -0.542 0.174 DATA CS_STAT_INFO N RMS: 2.177 ppm Count: 48 Average Difference: 0.147 +/- 2.195 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 56 Average Difference: 0.069 +/- 0.273 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: 1.012 ppm Count: 53 Average Difference: 0.005 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 8.379 ppm Count: 52 Average Difference: 1.326 +/- 8.354 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 49 Average Difference: 0.110 +/- 0.446 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 123.198 0.112 RESID 59 (A): HA 4.232 4.232 4.586 -0.354 RESID 59 (A): CA 52.274 52.274 52.038 0.236 RESID 59 (A): CB 19.623 19.623 19.487 0.136 RESID 59 (A): H 7.894 7.894 8.049 -0.155 RESID 60 (L): N 120.936 120.936 122.464 -1.528 RESID 60 (L): HA 4.364 4.364 4.416 -0.052 RESID 60 (L): CA 54.130 54.130 54.172 -0.042 RESID 60 (L): CB 43.209 43.209 42.727 0.482 RESID 60 (L): H 8.046 8.046 8.413 -0.367 RESID 61 (A): N 125.460 125.460 123.696 1.764 RESID 61 (A): HA 4.364 4.364 4.292 0.072 RESID 61 (A): CA 51.176 51.176 52.407 -1.231 RESID 61 (A): CB 20.172 20.172 19.148 1.024 RESID 61 (A): H 8.338 8.338 8.252 0.086 RESID 62 (A): N 127.765 127.765 126.591 1.174 RESID 62 (A): HA 4.394 4.394 4.637 -0.243 RESID 62 (A): CA 51.888 51.888 50.813 1.075 RESID 62 (A): CB 18.806 18.806 20.711 -1.905 RESID 62 (A): H 8.487 8.487 9.012 -0.525 RESID 63 (L): N 120.199 120.199 119.408 0.791 RESID 63 (L): HA 4.828 4.828 4.973 -0.145 RESID 63 (L): CA 51.852 51.852 53.283 -1.431 RESID 63 (L): CB 44.081 44.081 45.785 -1.704 RESID 63 (L): H 7.927 7.927 8.175 -0.248 RESID 64 (H): N 122.277 122.277 119.547 2.730 RESID 64 (H): HA 4.114 4.114 4.555 -0.441 RESID 64 (H): CA 58.038 58.038 57.067 0.971 RESID 64 (H): CB 31.228 31.228 31.118 0.110 RESID 64 (H): H 8.477 8.477 8.797 -0.320 RESID 65 (A): HA 4.339 4.339 4.408 -0.069 RESID 65 (A): CA 53.281 53.281 52.847 0.434 RESID 65 (A): CB 20.276 20.276 19.837 0.439 RESID 66 (E): N 113.868 113.868 116.586 -2.718 RESID 66 (E): HA 4.619 4.619 4.513 0.106 RESID 66 (E): CA 54.727 54.727 55.103 -0.376 RESID 66 (E): CB 32.894 32.894 32.854 0.040 RESID 66 (E): H 7.759 7.759 8.066 -0.307 RESID 68 (P): HA 4.219 4.219 4.246 -0.027 RESID 68 (P): CA 64.664 64.664 65.049 -0.385 RESID 68 (P): CB 32.066 32.066 31.738 0.329 RESID 69 (L): N 117.262 117.262 117.381 -0.119 RESID 69 (L): HA 4.182 4.182 4.412 -0.230 RESID 69 (L): CA 52.430 52.430 53.153 -0.723 RESID 69 (L): CB 40.907 40.907 40.923 -0.016 RESID 69 (L): H 8.439 8.439 7.892 0.547 RESID 70 (A): N 120.426 120.426 121.585 -1.159 RESID 70 (A): HA 3.411 3.411 4.120 -0.709 RESID 70 (A): CA 53.685 53.685 53.466 0.219 RESID 70 (A): CB 17.914 17.914 18.702 -0.788 RESID 70 (A): H 7.113 7.113 7.579 -0.466 RESID 71 (G): N 108.911 108.911 113.239 -4.328 RESID 71 (G): CA 45.215 45.215 44.996 0.219 RESID 71 (G): H 8.856 8.856 8.986 -0.130 RESID 72 (L): N 120.000 120.000 120.808 -0.808 RESID 72 (L): HA 4.769 4.769 4.987 -0.218 RESID 72 (L): CA 51.972 51.972 51.584 0.388 RESID 72 (L): CB 41.255 41.255 42.892 -1.637 RESID 72 (L): H 8.136 8.136 7.932 0.204 RESID 73 (P): HA 4.739 4.739 4.659 0.080 RESID 73 (P): CA 61.456 61.456 62.884 -1.428 RESID 73 (P): CB 31.245 31.245 32.035 -0.790 RESID 74 (V): N 121.723 121.723 119.541 2.182 RESID 74 (V): HA 3.446 3.446 3.954 -0.508 RESID 74 (V): CA 65.744 65.744 63.607 2.137 RESID 74 (V): CB 31.236 31.236 32.041 -0.805 RESID 74 (V): H 7.710 7.710 8.204 -0.494 RESID 75 (T): N 108.893 108.893 109.692 -0.799 RESID 75 (T): HA 4.937 4.937 4.587 0.350 RESID 75 (T): CA 59.892 59.892 59.619 0.273 RESID 75 (T): CB 12.018 12.018 71.964 -59.946 RESID 75 (T): H 8.710 8.710 8.059 0.651 RESID 76 (R): HA 3.873 3.873 4.020 -0.147 RESID 76 (R): H 8.447 8.447 8.777 -0.330 RESID 77 (S): N 114.482 114.482 114.854 -0.372 RESID 77 (S): HA 4.061 4.061 4.092 -0.031 RESID 77 (S): CA 60.467 60.467 61.468 -1.001 RESID 77 (S): CB 62.449 62.449 62.811 -0.362 RESID 77 (S): H 8.105 8.105 7.982 0.123 RESID 78 (D): N 120.538 120.538 121.986 -1.448 RESID 78 (D): HA 4.333 4.333 4.305 0.028 RESID 78 (D): CA 58.020 58.020 57.211 0.809 RESID 78 (D): CB 43.252 43.252 40.312 2.940 RESID 78 (D): H 7.300 7.300 8.119 -0.819 RESID 79 (A): N 120.614 120.614 122.752 -2.138 RESID 79 (A): HA 3.672 3.672 3.841 -0.169 RESID 79 (A): CA 54.886 54.886 55.192 -0.306 RESID 79 (A): CB 19.628 19.628 18.338 1.290 RESID 79 (A): H 7.767 7.767 8.257 -0.490 RESID 80 (R): N 116.203 116.203 119.129 -2.926 RESID 80 (R): HA 3.732 3.732 4.050 -0.318 RESID 80 (R): CA 61.441 61.441 59.425 2.016 RESID 80 (R): CB 30.266 30.266 30.363 -0.097 RESID 80 (R): H 7.981 7.981 8.183 -0.202 RESID 81 (V): N 119.192 119.192 120.009 -0.817 RESID 81 (V): HA 3.582 3.582 3.914 -0.332 RESID 81 (V): CA 66.909 66.909 66.998 -0.089 RESID 81 (V): CB 31.668 31.668 31.860 -0.192 RESID 81 (V): H 7.338 7.338 8.208 -0.870 RESID 82 (L): N 118.722 118.722 121.325 -2.603 RESID 82 (L): HA 4.044 4.044 3.946 0.098 RESID 82 (L): CA 58.356 58.356 58.700 -0.344 RESID 82 (L): CB 41.627 41.627 41.699 -0.072 RESID 82 (L): H 7.599 7.599 8.374 -0.775 RESID 83 (I): N 120.893 120.893 119.575 1.318 RESID 83 (I): HA 3.642 3.642 3.704 -0.062 RESID 83 (I): CA 65.669 65.669 65.685 -0.016 RESID 83 (I): CB 38.579 38.579 37.925 0.654 RESID 83 (I): H 8.546 8.546 8.483 0.063 RESID 84 (F): N 123.343 123.343 121.425 1.918 RESID 84 (F): HA 4.084 4.084 4.138 -0.054 RESID 84 (F): CA 62.593 62.593 61.310 1.283 RESID 84 (F): CB 39.211 39.211 38.923 0.288 RESID 84 (F): H 8.622 8.622 8.495 0.127 RESID 85 (N): N 118.037 118.037 117.350 0.687 RESID 85 (N): HA 4.426 4.426 4.098 0.328 RESID 85 (N): CA 56.045 56.045 56.585 -0.540 RESID 85 (N): CB 37.785 37.785 38.412 -0.627 RESID 85 (N): H 8.834 8.834 8.648 0.186 RESID 86 (E): N 121.098 121.098 121.949 -0.851 RESID 86 (E): HA 4.052 4.052 3.962 0.090 RESID 86 (E): CA 59.328 59.328 59.589 -0.261 RESID 86 (E): CB 30.253 30.253 29.760 0.493 RESID 86 (E): H 8.105 8.105 8.362 -0.257 RESID 87 (W): N 122.584 122.584 122.127 0.457 RESID 87 (W): HA 4.006 4.006 4.155 -0.149 RESID 87 (W): CA 61.545 61.545 61.713 -0.168 RESID 87 (W): CB 27.943 27.943 29.453 -1.510 RESID 87 (W): H 8.099 8.099 8.709 -0.610 RESID 88 (E): N 117.357 117.357 118.705 -1.348 RESID 88 (E): HA 2.919 2.919 3.142 -0.223 RESID 88 (E): CA 59.804 59.804 59.731 0.073 RESID 88 (E): CB 29.546 29.546 29.041 0.505 RESID 88 (E): H 8.440 8.440 8.395 0.045 RESID 89 (E): N 116.109 116.109 119.697 -3.588 RESID 89 (E): HA 3.995 3.995 3.922 0.073 RESID 89 (E): CA 58.329 58.329 59.330 -1.000 RESID 89 (E): CB 29.649 29.649 29.373 0.276 RESID 89 (E): H 7.244 7.244 7.900 -0.656 RESID 90 (R): N 120.512 120.512 118.541 1.971 RESID 90 (R): HA 3.920 3.920 3.937 -0.017 RESID 90 (R): CA 58.683 58.683 58.452 0.231 RESID 90 (R): CB 30.659 30.659 29.547 1.112 RESID 90 (R): H 8.368 8.368 8.041 0.327 RESID 91 (K): N 120.024 120.024 120.024 0.000 RESID 91 (K): HA 3.964 3.964 3.995 -0.031 RESID 91 (K): CA 57.278 57.278 58.866 -1.588 RESID 91 (K): CB 30.582 30.582 31.330 -0.748 RESID 91 (K): H 8.491 8.491 7.947 0.544 RESID 92 (K): N 118.192 118.192 118.594 -0.402 RESID 92 (K): HA 3.796 3.796 4.020 -0.224 RESID 92 (K): CA 58.976 58.976 58.631 0.345 RESID 92 (K): CB 32.188 32.188 32.232 -0.044 RESID 92 (K): H 6.933 6.933 7.696 -0.763 RESID 93 (S): N 110.447 110.447 112.949 -2.502 RESID 93 (S): HA 4.484 4.484 4.325 0.159 RESID 93 (S): CA 58.386 58.386 60.146 -1.760 RESID 93 (S): CB 64.173 64.173 64.287 -0.114 RESID 93 (S): H 7.282 7.282 7.634 -0.352 RESID 94 (D): N 120.163 120.163 119.642 0.521 RESID 94 (D): HA 4.872 4.872 5.054 -0.182 RESID 94 (D): CA 51.157 51.157 52.663 -1.506 RESID 94 (D): CB 41.256 41.256 43.091 -1.835 RESID 94 (D): H 7.303 7.303 8.171 -0.868 RESID 95 (P): CA 63.871 63.871 63.642 0.229 RESID 95 (P): CB 31.497 31.497 32.301 -0.804 RESID 96 (W): N 117.486 117.486 116.506 0.980 RESID 96 (W): HA 4.637 4.637 4.618 0.019 RESID 96 (W): CA 56.061 56.061 55.153 0.908 RESID 96 (W): CB 28.605 28.605 28.428 0.177 RESID 96 (W): H 7.484 7.484 7.925 -0.441 RESID 97 (L): N 123.510 123.510 121.503 2.007 RESID 97 (L): HA 4.098 4.098 2.869 1.229 RESID 97 (L): CA 56.024 56.024 54.134 1.890 RESID 97 (L): CB 42.893 42.893 42.282 0.611 RESID 97 (L): H 7.137 7.137 6.760 0.377 RESID 98 (R): N 129.724 129.724 125.131 4.593 RESID 98 (R): HA 4.486 4.486 4.173 0.313 RESID 98 (R): CA 55.622 55.622 54.974 0.648 RESID 98 (R): CB 31.229 31.229 30.705 0.524 RESID 98 (R): H 8.825 8.825 8.066 0.759 RESID 99 (L): N 127.814 127.814 122.655 5.159 RESID 99 (L): HA 3.586 3.586 4.381 -0.795 RESID 99 (L): CA 54.352 54.352 54.283 0.069 RESID 99 (L): CB 40.485 40.485 42.282 -1.797 RESID 99 (L): H 8.236 8.236 8.236 0.000 RESID 100 (D): N 126.633 126.633 127.239 -0.606 RESID 100 (D): HA 4.646 4.646 4.821 -0.175 RESID 100 (D): CA 52.894 52.894 53.959 -1.065 RESID 100 (D): CB 41.224 41.224 43.003 -1.779 RESID 100 (D): H 8.018 8.018 8.600 -0.582 RESID 101 (M): N 122.473 122.473 118.629 3.844 RESID 101 (M): HA 4.481 4.481 4.671 -0.190 RESID 101 (M): CA 53.398 53.398 54.424 -1.026 RESID 101 (M): CB 33.296 33.296 33.071 0.225 RESID 101 (M): H 8.639 8.639 7.864 0.775 RESID 102 (S): N 116.243 116.243 118.789 -2.546 RESID 102 (S): HA 4.114 4.114 4.308 -0.194 RESID 102 (S): CA 58.709 58.709 57.804 0.905 RESID 102 (S): CB 64.701 64.701 64.444 0.257 RESID 102 (S): H 8.096 8.096 7.858 0.238 RESID 103 (D): N 121.639 121.639 124.131 -2.492 RESID 103 (D): HA 3.724 3.724 3.849 -0.125 RESID 103 (D): CA 57.296 57.296 57.972 -0.676 RESID 103 (D): CB 38.720 38.720 40.491 -1.771 RESID 103 (D): H 8.669 8.669 8.652 0.017 RESID 104 (K): N 116.276 116.276 118.373 -2.097 RESID 104 (K): HA 3.678 3.678 4.017 -0.339 RESID 104 (K): CA 59.833 59.833 58.887 0.946 RESID 104 (K): CB 32.090 32.090 31.853 0.237 RESID 104 (K): H 7.775 7.775 8.204 -0.429 RESID 105 (A): N 122.257 122.257 122.471 -0.214 RESID 105 (A): HA 3.873 3.873 4.066 -0.193 RESID 105 (A): CA 55.008 55.008 54.595 0.413 RESID 105 (A): CB 17.741 17.741 18.063 -0.322 RESID 105 (A): H 7.266 7.266 7.621 -0.355 RESID 106 (I): N 119.452 119.452 119.785 -0.333 RESID 106 (I): HA 3.419 3.419 3.801 -0.382 RESID 106 (I): CA 65.971 65.971 64.538 1.433 RESID 106 (I): CB 37.430 37.430 37.581 -0.151 RESID 106 (I): H 7.974 7.974 7.667 0.307 RESID 107 (F): N 117.814 117.814 118.889 -1.075 RESID 107 (F): HA 4.368 4.368 4.724 -0.356 RESID 107 (F): CA 56.844 56.844 58.318 -1.474 RESID 107 (F): CB 37.150 37.150 37.560 -0.410 RESID 107 (F): H 8.434 8.434 8.104 0.330 RESID 108 (R): N 117.368 117.368 118.878 -1.510 RESID 108 (R): HA 3.994 3.994 4.179 -0.185 RESID 108 (R): CA 58.682 58.682 58.112 0.570 RESID 108 (R): CB 30.287 30.287 29.744 0.543 RESID 108 (R): H 7.474 7.474 8.180 -0.706 RESID 109 (R): N 117.440 117.440 117.261 0.179 RESID 109 (R): HA 3.900 3.900 3.939 -0.039 RESID 109 (R): CA 57.312 57.312 58.202 -0.890 RESID 109 (R): CB 31.626 31.626 30.708 0.918 RESID 109 (R): H 7.118 7.118 7.652 -0.534 RESID 110 (Y): N 116.060 116.060 116.389 -0.329 RESID 110 (Y): HA 5.265 5.265 5.170 0.095 RESID 110 (Y): CA 54.188 54.188 54.609 -0.421 RESID 110 (Y): CB 38.484 38.484 38.278 0.206 RESID 110 (Y): H 8.707 8.707 8.069 0.638 RESID 111 (P): HA 4.388 4.388 4.674 -0.286 RESID 111 (P): CA 64.847 64.847 64.276 0.571 RESID 111 (P): CB 31.381 31.381 32.031 -0.650 RESID 112 (H): N 115.542 115.542 114.286 1.256 RESID 112 (H): HA 4.482 4.482 4.534 -0.052 RESID 112 (H): CA 58.498 58.498 57.082 1.416 RESID 112 (H): CB 29.654 29.654 28.634 1.020 RESID 112 (H): H 8.196 8.196 8.370 -0.174 RESID 113 (L): N 120.583 120.583 119.016 1.567 RESID 113 (L): HA 4.165 4.165 4.194 -0.029 RESID 113 (L): CA 54.013 54.013 55.503 -1.490 RESID 113 (L): CB 41.669 41.669 42.173 -0.504 RESID 113 (L): H 7.527 7.527 7.459 0.068 N HA C CA CB H RESID 60 (L): -1.528 -0.052 ----- -0.042 0.482 -0.367 RESID 61 (A): 1.764 0.072 ----- -1.231 1.024 0.086 RESID 62 (A): 1.174 -0.243 ----- 1.075 -1.905 -0.525 RESID 63 (L): 0.791 -0.145 ----- -1.431 -1.704 -0.248 RESID 64 (H): 2.730 -0.441 ----- 0.971 0.110 -0.320 RESID 65 (A): ----- -0.069 ----- 0.434 0.439 ----- RESID 66 (E): -2.718 0.106 ----- -0.376 0.040 -0.307 RESID 68 (P): ----- -0.027 ----- -0.385 0.329 ----- RESID 69 (L): -0.119 -0.230 ----- -0.723 -0.016 0.547 RESID 70 (A): -1.159 -0.709 ----- 0.219 -0.788 -0.466 RESID 71 (G): -4.328 ----- ----- 0.219 ----- -0.130 RESID 72 (L): -0.808 -0.218 ----- 0.388 -1.637 0.204 RESID 73 (P): ----- 0.080 ----- -1.428 -0.790 ----- RESID 74 (V): 2.182 -0.508 ----- 2.137 -0.805 -0.494 RESID 75 (T): -0.799 0.350 ----- 0.273 -59.946 0.651 RESID 76 (R): ----- -0.147 ----- ----- ----- -0.330 RESID 77 (S): -0.372 -0.031 ----- -1.001 -0.362 0.123 RESID 78 (D): -1.448 0.028 ----- 0.809 2.940 -0.819 RESID 79 (A): -2.138 -0.169 ----- -0.306 1.290 -0.490 RESID 80 (R): -2.926 -0.318 ----- 2.016 -0.097 -0.202 RESID 81 (V): -0.817 -0.332 ----- -0.089 -0.192 -0.870 RESID 82 (L): -2.603 0.098 ----- -0.344 -0.072 -0.775 RESID 83 (I): 1.318 -0.062 ----- -0.016 0.654 0.063 RESID 84 (F): 1.918 -0.054 ----- 1.283 0.288 0.127 RESID 85 (N): 0.687 0.328 ----- -0.540 -0.627 0.186 RESID 86 (E): -0.851 0.090 ----- -0.261 0.493 -0.257 RESID 87 (W): 0.457 -0.149 ----- -0.168 -1.510 -0.610 RESID 88 (E): -1.348 -0.223 ----- 0.073 0.505 0.045 RESID 89 (E): -3.588 0.073 ----- -1.000 0.276 -0.656 RESID 90 (R): 1.971 -0.017 ----- 0.231 1.112 0.327 RESID 91 (K): 0.000 -0.031 ----- -1.588 -0.748 0.544 RESID 92 (K): -0.402 -0.224 ----- 0.345 -0.044 -0.763 RESID 93 (S): -2.502 0.159 ----- -1.760 -0.114 -0.352 RESID 94 (D): 0.521 -0.182 ----- -1.506 -1.835 -0.868 RESID 95 (P): ----- ----- ----- 0.229 -0.804 ----- RESID 96 (W): 0.980 0.019 ----- 0.908 0.177 -0.441 RESID 97 (L): 2.007 1.229 ----- 1.890 0.611 0.377 RESID 98 (R): 4.593 0.313 ----- 0.648 0.524 0.759 RESID 99 (L): 5.159 -0.795 ----- 0.069 -1.797 0.000 RESID 100 (D): -0.606 -0.175 ----- -1.065 -1.779 -0.582 RESID 101 (M): 3.844 -0.190 ----- -1.026 0.225 0.775 RESID 102 (S): -2.546 -0.194 ----- 0.905 0.257 0.238 RESID 103 (D): -2.492 -0.125 ----- -0.676 -1.771 0.017 RESID 104 (K): -2.097 -0.339 ----- 0.946 0.237 -0.429 RESID 105 (A): -0.214 -0.193 ----- 0.413 -0.322 -0.355 RESID 106 (I): -0.333 -0.382 ----- 1.433 -0.151 0.307 RESID 107 (F): -1.075 -0.356 ----- -1.474 -0.410 0.330 RESID 108 (R): -1.510 -0.185 ----- 0.570 0.543 -0.706 RESID 109 (R): 0.179 -0.039 ----- -0.890 0.918 -0.534 RESID 110 (Y): -0.329 0.095 ----- -0.421 0.206 0.638 RESID 111 (P): ----- -0.286 ----- 0.571 -0.650 ----- RESID 112 (H): 1.256 -0.052 ----- 1.416 1.020 -0.174 RESID 113 (L): 1.567 -0.029 ----- -1.490 -0.504 0.068 DATA CS_STAT_INFO N RMS: 2.021 ppm Count: 48 Average Difference: 0.134 +/- 2.038 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 56 Average Difference: 0.069 +/- 0.316 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: 0.973 ppm Count: 53 Average Difference: 0.010 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 8.366 ppm Count: 52 Average Difference: 1.280 +/- 8.349 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 49 Average Difference: 0.139 +/- 0.453 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 124.377 -1.067 RESID 59 (A): HA 4.232 4.232 4.431 -0.199 RESID 59 (A): CA 52.274 52.274 52.261 0.013 RESID 59 (A): CB 19.623 19.623 17.792 1.831 RESID 59 (A): H 7.894 7.894 8.113 -0.219 RESID 60 (L): N 120.936 120.936 116.182 4.754 RESID 60 (L): HA 4.364 4.364 4.458 -0.094 RESID 60 (L): CA 54.130 54.130 55.300 -1.169 RESID 60 (L): CB 43.209 43.209 41.518 1.691 RESID 60 (L): H 8.046 8.046 7.692 0.354 RESID 61 (A): N 125.460 125.460 121.919 3.541 RESID 61 (A): HA 4.364 4.364 4.298 0.066 RESID 61 (A): CA 51.176 51.176 51.831 -0.655 RESID 61 (A): CB 20.172 20.172 19.712 0.460 RESID 61 (A): H 8.338 8.338 7.725 0.613 RESID 62 (A): N 127.765 127.765 125.901 1.864 RESID 62 (A): HA 4.394 4.394 4.689 -0.295 RESID 62 (A): CA 51.888 51.888 50.864 1.024 RESID 62 (A): CB 18.806 18.806 21.191 -2.385 RESID 62 (A): H 8.487 8.487 8.958 -0.471 RESID 63 (L): N 120.199 120.199 120.838 -0.639 RESID 63 (L): HA 4.828 4.828 4.954 -0.126 RESID 63 (L): CA 51.852 51.852 53.020 -1.168 RESID 63 (L): CB 44.081 44.081 45.370 -1.289 RESID 63 (L): H 7.927 7.927 8.306 -0.379 RESID 64 (H): N 122.277 122.277 119.226 3.051 RESID 64 (H): HA 4.114 4.114 4.566 -0.452 RESID 64 (H): CA 58.038 58.038 57.018 1.020 RESID 64 (H): CB 31.228 31.228 31.461 -0.233 RESID 64 (H): H 8.477 8.477 8.817 -0.340 RESID 65 (A): HA 4.339 4.339 4.463 -0.124 RESID 65 (A): CA 53.281 53.281 52.444 0.836 RESID 65 (A): CB 20.276 20.276 19.972 0.304 RESID 66 (E): N 113.868 113.868 117.443 -3.575 RESID 66 (E): HA 4.619 4.619 4.515 0.104 RESID 66 (E): CA 54.727 54.727 55.033 -0.306 RESID 66 (E): CB 32.894 32.894 32.801 0.093 RESID 66 (E): H 7.759 7.759 8.002 -0.243 RESID 68 (P): HA 4.219 4.219 4.285 -0.066 RESID 68 (P): CA 64.664 64.664 65.039 -0.375 RESID 68 (P): CB 32.066 32.066 31.689 0.377 RESID 69 (L): N 117.262 117.262 118.457 -1.195 RESID 69 (L): HA 4.182 4.182 4.215 -0.033 RESID 69 (L): CA 52.430 52.430 53.710 -1.280 RESID 69 (L): CB 40.907 40.907 41.527 -0.620 RESID 69 (L): H 8.439 8.439 7.964 0.475 RESID 70 (A): N 120.426 120.426 121.065 -0.639 RESID 70 (A): HA 3.411 3.411 4.210 -0.799 RESID 70 (A): CA 53.685 53.685 53.490 0.195 RESID 70 (A): CB 17.914 17.914 18.630 -0.716 RESID 70 (A): H 7.113 7.113 7.428 -0.315 RESID 71 (G): N 108.911 108.911 113.886 -4.975 RESID 71 (G): CA 45.215 45.215 45.134 0.081 RESID 71 (G): H 8.856 8.856 8.910 -0.054 RESID 72 (L): N 120.000 120.000 120.675 -0.675 RESID 72 (L): HA 4.769 4.769 4.987 -0.218 RESID 72 (L): CA 51.972 51.972 51.545 0.427 RESID 72 (L): CB 41.255 41.255 42.948 -1.693 RESID 72 (L): H 8.136 8.136 7.930 0.206 RESID 73 (P): HA 4.739 4.739 4.627 0.112 RESID 73 (P): CA 61.456 61.456 62.865 -1.409 RESID 73 (P): CB 31.245 31.245 31.966 -0.721 RESID 74 (V): N 121.723 121.723 120.921 0.802 RESID 74 (V): HA 3.446 3.446 3.708 -0.262 RESID 74 (V): CA 65.744 65.744 64.213 1.531 RESID 74 (V): CB 31.236 31.236 31.938 -0.702 RESID 74 (V): H 7.710 7.710 8.130 -0.420 RESID 75 (T): N 108.893 108.893 112.681 -3.788 RESID 75 (T): HA 4.937 4.937 4.611 0.326 RESID 75 (T): CA 59.892 59.892 59.347 0.545 RESID 75 (T): CB 12.018 12.018 70.709 -58.691 RESID 75 (T): H 8.710 8.710 8.185 0.525 RESID 76 (R): HA 3.873 3.873 4.028 -0.155 RESID 76 (R): H 8.447 8.447 8.824 -0.377 RESID 77 (S): N 114.482 114.482 116.052 -1.570 RESID 77 (S): HA 4.061 4.061 4.098 -0.037 RESID 77 (S): CA 60.467 60.467 61.586 -1.119 RESID 77 (S): CB 62.449 62.449 62.914 -0.465 RESID 77 (S): H 8.105 8.105 7.906 0.199 RESID 78 (D): N 120.538 120.538 122.440 -1.902 RESID 78 (D): HA 4.333 4.333 4.400 -0.067 RESID 78 (D): CA 58.020 58.020 56.976 1.044 RESID 78 (D): CB 43.252 43.252 40.366 2.886 RESID 78 (D): H 7.300 7.300 7.688 -0.388 RESID 79 (A): N 120.614 120.614 122.966 -2.352 RESID 79 (A): HA 3.672 3.672 3.826 -0.154 RESID 79 (A): CA 54.886 54.886 55.139 -0.253 RESID 79 (A): CB 19.628 19.628 18.343 1.286 RESID 79 (A): H 7.767 7.767 8.118 -0.351 RESID 80 (R): N 116.203 116.203 118.993 -2.790 RESID 80 (R): HA 3.732 3.732 3.994 -0.262 RESID 80 (R): CA 61.441 61.441 59.532 1.909 RESID 80 (R): CB 30.266 30.266 30.229 0.037 RESID 80 (R): H 7.981 7.981 8.324 -0.343 RESID 81 (V): N 119.192 119.192 120.023 -0.831 RESID 81 (V): HA 3.582 3.582 3.948 -0.366 RESID 81 (V): CA 66.909 66.909 66.605 0.304 RESID 81 (V): CB 31.668 31.668 31.583 0.085 RESID 81 (V): H 7.338 7.338 8.083 -0.745 RESID 82 (L): N 118.722 118.722 121.634 -2.912 RESID 82 (L): HA 4.044 4.044 3.896 0.148 RESID 82 (L): CA 58.356 58.356 58.681 -0.325 RESID 82 (L): CB 41.627 41.627 41.616 0.011 RESID 82 (L): H 7.599 7.599 8.501 -0.902 RESID 83 (I): N 120.893 120.893 120.076 0.817 RESID 83 (I): HA 3.642 3.642 3.797 -0.155 RESID 83 (I): CA 65.669 65.669 65.539 0.130 RESID 83 (I): CB 38.579 38.579 38.008 0.571 RESID 83 (I): H 8.546 8.546 8.471 0.075 RESID 84 (F): N 123.343 123.343 120.587 2.756 RESID 84 (F): HA 4.084 4.084 4.109 -0.025 RESID 84 (F): CA 62.593 62.593 60.652 1.941 RESID 84 (F): CB 39.211 39.211 38.822 0.389 RESID 84 (F): H 8.622 8.622 8.742 -0.120 RESID 85 (N): N 118.037 118.037 118.981 -0.944 RESID 85 (N): HA 4.426 4.426 4.000 0.426 RESID 85 (N): CA 56.045 56.045 56.708 -0.663 RESID 85 (N): CB 37.785 37.785 38.480 -0.695 RESID 85 (N): H 8.834 8.834 8.563 0.271 RESID 86 (E): N 121.098 121.098 122.105 -1.007 RESID 86 (E): HA 4.052 4.052 4.008 0.044 RESID 86 (E): CA 59.328 59.328 59.652 -0.324 RESID 86 (E): CB 30.253 30.253 29.591 0.662 RESID 86 (E): H 8.105 8.105 8.346 -0.241 RESID 87 (W): N 122.584 122.584 122.021 0.563 RESID 87 (W): HA 4.006 4.006 4.172 -0.166 RESID 87 (W): CA 61.545 61.545 61.900 -0.355 RESID 87 (W): CB 27.943 27.943 29.492 -1.549 RESID 87 (W): H 8.099 8.099 8.763 -0.664 RESID 88 (E): N 117.357 117.357 118.494 -1.137 RESID 88 (E): HA 2.919 2.919 3.274 -0.355 RESID 88 (E): CA 59.804 59.804 59.782 0.022 RESID 88 (E): CB 29.546 29.546 29.296 0.250 RESID 88 (E): H 8.440 8.440 8.572 -0.132 RESID 89 (E): N 116.109 116.109 118.925 -2.816 RESID 89 (E): HA 3.995 3.995 3.863 0.132 RESID 89 (E): CA 58.329 58.329 59.389 -1.060 RESID 89 (E): CB 29.649 29.649 29.543 0.106 RESID 89 (E): H 7.244 7.244 8.018 -0.774 RESID 90 (R): N 120.512 120.512 118.651 1.861 RESID 90 (R): HA 3.920 3.920 3.914 0.006 RESID 90 (R): CA 58.683 58.683 58.971 -0.288 RESID 90 (R): CB 30.659 30.659 29.687 0.972 RESID 90 (R): H 8.368 8.368 8.221 0.147 RESID 91 (K): N 120.024 120.024 119.721 0.303 RESID 91 (K): HA 3.964 3.964 4.084 -0.120 RESID 91 (K): CA 57.278 57.278 58.552 -1.274 RESID 91 (K): CB 30.582 30.582 31.382 -0.800 RESID 91 (K): H 8.491 8.491 7.986 0.505 RESID 92 (K): N 118.192 118.192 118.197 -0.005 RESID 92 (K): HA 3.796 3.796 4.041 -0.245 RESID 92 (K): CA 58.976 58.976 58.767 0.209 RESID 92 (K): CB 32.188 32.188 32.106 0.082 RESID 92 (K): H 6.933 6.933 7.939 -1.006 RESID 93 (S): N 110.447 110.447 113.730 -3.283 RESID 93 (S): HA 4.484 4.484 4.321 0.163 RESID 93 (S): CA 58.386 58.386 60.225 -1.839 RESID 93 (S): CB 64.173 64.173 64.171 0.002 RESID 93 (S): H 7.282 7.282 7.676 -0.394 RESID 94 (D): N 120.163 120.163 119.793 0.370 RESID 94 (D): HA 4.872 4.872 5.053 -0.181 RESID 94 (D): CA 51.157 51.157 52.616 -1.459 RESID 94 (D): CB 41.256 41.256 43.060 -1.804 RESID 94 (D): H 7.303 7.303 8.137 -0.834 RESID 95 (P): CA 63.871 63.871 63.617 0.254 RESID 95 (P): CB 31.497 31.497 32.245 -0.747 RESID 96 (W): N 117.486 117.486 117.029 0.457 RESID 96 (W): HA 4.637 4.637 4.575 0.062 RESID 96 (W): CA 56.061 56.061 54.222 1.839 RESID 96 (W): CB 28.605 28.605 28.288 0.317 RESID 96 (W): H 7.484 7.484 7.884 -0.400 RESID 97 (L): N 123.510 123.510 121.346 2.164 RESID 97 (L): HA 4.098 4.098 3.124 0.974 RESID 97 (L): CA 56.024 56.024 54.497 1.527 RESID 97 (L): CB 42.893 42.893 42.178 0.715 RESID 97 (L): H 7.137 7.137 6.816 0.321 RESID 98 (R): N 129.724 129.724 125.252 4.472 RESID 98 (R): HA 4.486 4.486 4.615 -0.129 RESID 98 (R): CA 55.622 55.622 54.751 0.871 RESID 98 (R): CB 31.229 31.229 31.481 -0.252 RESID 98 (R): H 8.825 8.825 8.362 0.463 RESID 99 (L): N 127.814 127.814 123.066 4.748 RESID 99 (L): HA 3.586 3.586 4.277 -0.691 RESID 99 (L): CA 54.352 54.352 54.453 -0.101 RESID 99 (L): CB 40.485 40.485 41.734 -1.249 RESID 99 (L): H 8.236 8.236 8.159 0.077 RESID 100 (D): N 126.633 126.633 127.674 -1.041 RESID 100 (D): HA 4.646 4.646 4.882 -0.236 RESID 100 (D): CA 52.894 52.894 53.907 -1.012 RESID 100 (D): CB 41.224 41.224 42.831 -1.607 RESID 100 (D): H 8.018 8.018 8.597 -0.579 RESID 101 (M): N 122.473 122.473 119.604 2.869 RESID 101 (M): HA 4.481 4.481 4.660 -0.179 RESID 101 (M): CA 53.398 53.398 54.547 -1.149 RESID 101 (M): CB 33.296 33.296 32.921 0.375 RESID 101 (M): H 8.639 8.639 7.942 0.697 RESID 102 (S): N 116.243 116.243 116.548 -0.305 RESID 102 (S): HA 4.114 4.114 4.333 -0.219 RESID 102 (S): CA 58.709 58.709 57.619 1.090 RESID 102 (S): CB 64.701 64.701 65.075 -0.374 RESID 102 (S): H 8.096 8.096 7.893 0.203 RESID 103 (D): N 121.639 121.639 124.290 -2.651 RESID 103 (D): HA 3.724 3.724 3.984 -0.260 RESID 103 (D): CA 57.296 57.296 56.501 0.795 RESID 103 (D): CB 38.720 38.720 40.353 -1.633 RESID 103 (D): H 8.669 8.669 8.779 -0.110 RESID 104 (K): N 116.276 116.276 119.295 -3.019 RESID 104 (K): HA 3.678 3.678 3.935 -0.257 RESID 104 (K): CA 59.833 59.833 59.735 0.098 RESID 104 (K): CB 32.090 32.090 32.194 -0.104 RESID 104 (K): H 7.775 7.775 7.557 0.218 RESID 105 (A): N 122.257 122.257 122.421 -0.164 RESID 105 (A): HA 3.873 3.873 4.085 -0.212 RESID 105 (A): CA 55.008 55.008 54.782 0.226 RESID 105 (A): CB 17.741 17.741 18.099 -0.358 RESID 105 (A): H 7.266 7.266 7.648 -0.382 RESID 106 (I): N 119.452 119.452 119.836 -0.384 RESID 106 (I): HA 3.419 3.419 3.805 -0.386 RESID 106 (I): CA 65.971 65.971 64.553 1.418 RESID 106 (I): CB 37.430 37.430 37.551 -0.121 RESID 106 (I): H 7.974 7.974 7.679 0.295 RESID 107 (F): N 117.814 117.814 118.982 -1.168 RESID 107 (F): HA 4.368 4.368 4.672 -0.304 RESID 107 (F): CA 56.844 56.844 58.752 -1.908 RESID 107 (F): CB 37.150 37.150 37.572 -0.421 RESID 107 (F): H 8.434 8.434 8.143 0.291 RESID 108 (R): N 117.368 117.368 118.907 -1.539 RESID 108 (R): HA 3.994 3.994 4.181 -0.187 RESID 108 (R): CA 58.682 58.682 58.286 0.396 RESID 108 (R): CB 30.287 30.287 29.784 0.503 RESID 108 (R): H 7.474 7.474 8.190 -0.716 RESID 109 (R): N 117.440 117.440 116.974 0.466 RESID 109 (R): HA 3.900 3.900 3.979 -0.079 RESID 109 (R): CA 57.312 57.312 58.126 -0.814 RESID 109 (R): CB 31.626 31.626 30.861 0.765 RESID 109 (R): H 7.118 7.118 7.703 -0.585 RESID 110 (Y): N 116.060 116.060 116.670 -0.610 RESID 110 (Y): HA 5.265 5.265 5.149 0.116 RESID 110 (Y): CA 54.188 54.188 54.769 -0.581 RESID 110 (Y): CB 38.484 38.484 38.498 -0.014 RESID 110 (Y): H 8.707 8.707 8.205 0.502 RESID 111 (P): HA 4.388 4.388 4.667 -0.279 RESID 111 (P): CA 64.847 64.847 64.336 0.511 RESID 111 (P): CB 31.381 31.381 32.250 -0.869 RESID 112 (H): N 115.542 115.542 114.005 1.537 RESID 112 (H): HA 4.482 4.482 4.498 -0.016 RESID 112 (H): CA 58.498 58.498 57.182 1.316 RESID 112 (H): CB 29.654 29.654 28.593 1.061 RESID 112 (H): H 8.196 8.196 8.236 -0.040 RESID 113 (L): N 120.583 120.583 119.813 0.770 RESID 113 (L): HA 4.165 4.165 4.287 -0.122 RESID 113 (L): CA 54.013 54.013 55.193 -1.180 RESID 113 (L): CB 41.669 41.669 41.862 -0.194 RESID 113 (L): H 7.527 7.527 7.415 0.112 N HA C CA CB H RESID 60 (L): 4.754 -0.094 ----- -1.169 1.691 0.354 RESID 61 (A): 3.541 0.066 ----- -0.655 0.460 0.613 RESID 62 (A): 1.864 -0.295 ----- 1.024 -2.385 -0.471 RESID 63 (L): -0.639 -0.126 ----- -1.168 -1.289 -0.379 RESID 64 (H): 3.051 -0.452 ----- 1.020 -0.233 -0.340 RESID 65 (A): ----- -0.124 ----- 0.836 0.304 ----- RESID 66 (E): -3.575 0.104 ----- -0.306 0.093 -0.243 RESID 68 (P): ----- -0.066 ----- -0.375 0.377 ----- RESID 69 (L): -1.195 -0.033 ----- -1.280 -0.620 0.475 RESID 70 (A): -0.639 -0.799 ----- 0.195 -0.716 -0.315 RESID 71 (G): -4.975 ----- ----- 0.081 ----- -0.054 RESID 72 (L): -0.675 -0.218 ----- 0.427 -1.693 0.206 RESID 73 (P): ----- 0.112 ----- -1.409 -0.721 ----- RESID 74 (V): 0.802 -0.262 ----- 1.531 -0.702 -0.420 RESID 75 (T): -3.788 0.326 ----- 0.545 -58.691 0.525 RESID 76 (R): ----- -0.155 ----- ----- ----- -0.377 RESID 77 (S): -1.570 -0.037 ----- -1.119 -0.465 0.199 RESID 78 (D): -1.902 -0.067 ----- 1.044 2.886 -0.388 RESID 79 (A): -2.352 -0.154 ----- -0.253 1.286 -0.351 RESID 80 (R): -2.790 -0.262 ----- 1.909 0.037 -0.343 RESID 81 (V): -0.831 -0.366 ----- 0.304 0.085 -0.745 RESID 82 (L): -2.912 0.148 ----- -0.325 0.011 -0.902 RESID 83 (I): 0.817 -0.155 ----- 0.130 0.571 0.075 RESID 84 (F): 2.756 -0.025 ----- 1.941 0.389 -0.120 RESID 85 (N): -0.944 0.426 ----- -0.663 -0.695 0.271 RESID 86 (E): -1.007 0.044 ----- -0.324 0.662 -0.241 RESID 87 (W): 0.563 -0.166 ----- -0.355 -1.549 -0.664 RESID 88 (E): -1.137 -0.355 ----- 0.022 0.250 -0.132 RESID 89 (E): -2.816 0.132 ----- -1.060 0.106 -0.774 RESID 90 (R): 1.861 0.006 ----- -0.288 0.972 0.147 RESID 91 (K): 0.303 -0.120 ----- -1.274 -0.800 0.505 RESID 92 (K): -0.005 -0.245 ----- 0.209 0.082 -1.006 RESID 93 (S): -3.283 0.163 ----- -1.839 0.002 -0.394 RESID 94 (D): 0.370 -0.181 ----- -1.459 -1.804 -0.834 RESID 95 (P): ----- ----- ----- 0.254 -0.747 ----- RESID 96 (W): 0.457 0.062 ----- 1.839 0.317 -0.400 RESID 97 (L): 2.164 0.974 ----- 1.527 0.715 0.321 RESID 98 (R): 4.472 -0.129 ----- 0.871 -0.252 0.463 RESID 99 (L): 4.748 -0.691 ----- -0.101 -1.249 0.077 RESID 100 (D): -1.041 -0.236 ----- -1.012 -1.607 -0.579 RESID 101 (M): 2.869 -0.179 ----- -1.149 0.375 0.697 RESID 102 (S): -0.305 -0.219 ----- 1.090 -0.374 0.203 RESID 103 (D): -2.651 -0.260 ----- 0.795 -1.633 -0.110 RESID 104 (K): -3.019 -0.257 ----- 0.098 -0.104 0.218 RESID 105 (A): -0.164 -0.212 ----- 0.226 -0.358 -0.382 RESID 106 (I): -0.384 -0.386 ----- 1.418 -0.121 0.295 RESID 107 (F): -1.168 -0.304 ----- -1.908 -0.421 0.291 RESID 108 (R): -1.539 -0.187 ----- 0.396 0.503 -0.716 RESID 109 (R): 0.466 -0.079 ----- -0.814 0.765 -0.585 RESID 110 (Y): -0.610 0.116 ----- -0.581 -0.014 0.502 RESID 111 (P): ----- -0.279 ----- 0.511 -0.869 ----- RESID 112 (H): 1.537 -0.016 ----- 1.316 1.061 -0.040 RESID 113 (L): 0.770 -0.122 ----- -1.180 -0.194 0.112 DATA CS_STAT_INFO N RMS: 2.271 ppm Count: 48 Average Difference: 0.225 +/- 2.283 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 56 Average Difference: 0.083 +/- 0.289 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: 0.997 ppm Count: 53 Average Difference: 0.009 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 8.197 ppm Count: 52 Average Difference: 1.240 +/- 8.182 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 49 Average Difference: 0.122 +/- 0.441 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 122.135 1.175 RESID 59 (A): HA 4.232 4.232 4.626 -0.394 RESID 59 (A): CA 52.274 52.274 51.644 0.630 RESID 59 (A): CB 19.623 19.623 21.049 -1.426 RESID 59 (A): H 7.894 7.894 8.007 -0.113 RESID 60 (L): N 120.936 120.936 117.800 3.136 RESID 60 (L): HA 4.364 4.364 4.529 -0.165 RESID 60 (L): CA 54.130 54.130 55.196 -1.066 RESID 60 (L): CB 43.209 43.209 42.105 1.105 RESID 60 (L): H 8.046 8.046 8.499 -0.453 RESID 61 (A): N 125.460 125.460 122.449 3.011 RESID 61 (A): HA 4.364 4.364 4.364 -0.000 RESID 61 (A): CA 51.176 51.176 51.543 -0.367 RESID 61 (A): CB 20.172 20.172 19.689 0.483 RESID 61 (A): H 8.338 8.338 7.350 0.988 RESID 62 (A): N 127.765 127.765 125.025 2.740 RESID 62 (A): HA 4.394 4.394 4.660 -0.266 RESID 62 (A): CA 51.888 51.888 50.988 0.900 RESID 62 (A): CB 18.806 18.806 20.850 -2.044 RESID 62 (A): H 8.487 8.487 8.892 -0.405 RESID 63 (L): N 120.199 120.199 121.070 -0.871 RESID 63 (L): HA 4.828 4.828 4.951 -0.123 RESID 63 (L): CA 51.852 51.852 52.907 -1.055 RESID 63 (L): CB 44.081 44.081 45.537 -1.456 RESID 63 (L): H 7.927 7.927 8.286 -0.359 RESID 64 (H): N 122.277 122.277 119.476 2.801 RESID 64 (H): HA 4.114 4.114 4.557 -0.443 RESID 64 (H): CA 58.038 58.038 57.034 1.004 RESID 64 (H): CB 31.228 31.228 31.171 0.057 RESID 64 (H): H 8.477 8.477 8.816 -0.339 RESID 65 (A): HA 4.339 4.339 4.365 -0.026 RESID 65 (A): CA 53.281 53.281 53.061 0.220 RESID 65 (A): CB 20.276 20.276 19.762 0.513 RESID 66 (E): N 113.868 113.868 116.434 -2.566 RESID 66 (E): HA 4.619 4.619 4.509 0.110 RESID 66 (E): CA 54.727 54.727 55.364 -0.637 RESID 66 (E): CB 32.894 32.894 32.545 0.349 RESID 66 (E): H 7.759 7.759 7.940 -0.181 RESID 68 (P): HA 4.219 4.219 4.240 -0.021 RESID 68 (P): CA 64.664 64.664 65.080 -0.416 RESID 68 (P): CB 32.066 32.066 31.733 0.333 RESID 69 (L): N 117.262 117.262 117.330 -0.068 RESID 69 (L): HA 4.182 4.182 4.394 -0.212 RESID 69 (L): CA 52.430 52.430 53.220 -0.790 RESID 69 (L): CB 40.907 40.907 40.965 -0.058 RESID 69 (L): H 8.439 8.439 7.930 0.509 RESID 70 (A): N 120.426 120.426 121.561 -1.135 RESID 70 (A): HA 3.411 3.411 4.118 -0.707 RESID 70 (A): CA 53.685 53.685 53.452 0.233 RESID 70 (A): CB 17.914 17.914 18.654 -0.740 RESID 70 (A): H 7.113 7.113 7.583 -0.470 RESID 71 (G): N 108.911 108.911 112.063 -3.152 RESID 71 (G): CA 45.215 45.215 45.015 0.200 RESID 71 (G): H 8.856 8.856 8.904 -0.048 RESID 72 (L): N 120.000 120.000 121.673 -1.673 RESID 72 (L): HA 4.769 4.769 4.922 -0.153 RESID 72 (L): CA 51.972 51.972 51.537 0.435 RESID 72 (L): CB 41.255 41.255 42.804 -1.549 RESID 72 (L): H 8.136 8.136 8.034 0.102 RESID 73 (P): HA 4.739 4.739 4.643 0.096 RESID 73 (P): CA 61.456 61.456 62.851 -1.395 RESID 73 (P): CB 31.245 31.245 32.031 -0.786 RESID 74 (V): N 121.723 121.723 119.418 2.305 RESID 74 (V): HA 3.446 3.446 3.885 -0.439 RESID 74 (V): CA 65.744 65.744 63.788 1.956 RESID 74 (V): CB 31.236 31.236 31.935 -0.699 RESID 74 (V): H 7.710 7.710 8.011 -0.301 RESID 75 (T): N 108.893 108.893 108.475 0.418 RESID 75 (T): HA 4.937 4.937 4.590 0.347 RESID 75 (T): CA 59.892 59.892 59.829 0.063 RESID 75 (T): CB 12.018 12.018 71.766 -59.748 RESID 75 (T): H 8.710 8.710 7.357 1.353 RESID 76 (R): HA 3.873 3.873 4.092 -0.219 RESID 76 (R): H 8.447 8.447 8.807 -0.360 RESID 77 (S): N 114.482 114.482 115.868 -1.386 RESID 77 (S): HA 4.061 4.061 4.200 -0.139 RESID 77 (S): CA 60.467 60.467 61.208 -0.741 RESID 77 (S): CB 62.449 62.449 62.846 -0.397 RESID 77 (S): H 8.105 8.105 7.875 0.230 RESID 78 (D): N 120.538 120.538 122.085 -1.547 RESID 78 (D): HA 4.333 4.333 4.328 0.005 RESID 78 (D): CA 58.020 58.020 57.304 0.716 RESID 78 (D): CB 43.252 43.252 40.464 2.788 RESID 78 (D): H 7.300 7.300 8.098 -0.798 RESID 79 (A): N 120.614 120.614 123.041 -2.427 RESID 79 (A): HA 3.672 3.672 3.901 -0.229 RESID 79 (A): CA 54.886 54.886 55.279 -0.393 RESID 79 (A): CB 19.628 19.628 18.241 1.387 RESID 79 (A): H 7.767 7.767 8.371 -0.604 RESID 80 (R): N 116.203 116.203 119.327 -3.124 RESID 80 (R): HA 3.732 3.732 4.088 -0.356 RESID 80 (R): CA 61.441 61.441 59.127 2.314 RESID 80 (R): CB 30.266 30.266 30.134 0.132 RESID 80 (R): H 7.981 7.981 8.119 -0.138 RESID 81 (V): N 119.192 119.192 119.899 -0.707 RESID 81 (V): HA 3.582 3.582 3.969 -0.387 RESID 81 (V): CA 66.909 66.909 66.644 0.265 RESID 81 (V): CB 31.668 31.668 31.707 -0.039 RESID 81 (V): H 7.338 7.338 8.180 -0.842 RESID 82 (L): N 118.722 118.722 121.311 -2.589 RESID 82 (L): HA 4.044 4.044 3.938 0.106 RESID 82 (L): CA 58.356 58.356 58.673 -0.317 RESID 82 (L): CB 41.627 41.627 41.688 -0.061 RESID 82 (L): H 7.599 7.599 8.353 -0.754 RESID 83 (I): N 120.893 120.893 119.591 1.302 RESID 83 (I): HA 3.642 3.642 3.729 -0.087 RESID 83 (I): CA 65.669 65.669 65.606 0.063 RESID 83 (I): CB 38.579 38.579 37.923 0.656 RESID 83 (I): H 8.546 8.546 8.382 0.164 RESID 84 (F): N 123.343 123.343 120.515 2.828 RESID 84 (F): HA 4.084 4.084 4.103 -0.019 RESID 84 (F): CA 62.593 62.593 60.147 2.446 RESID 84 (F): CB 39.211 39.211 38.620 0.591 RESID 84 (F): H 8.622 8.622 8.537 0.085 RESID 85 (N): N 118.037 118.037 117.363 0.674 RESID 85 (N): HA 4.426 4.426 4.147 0.279 RESID 85 (N): CA 56.045 56.045 56.553 -0.508 RESID 85 (N): CB 37.785 37.785 38.617 -0.833 RESID 85 (N): H 8.834 8.834 8.613 0.221 RESID 86 (E): N 121.098 121.098 122.237 -1.139 RESID 86 (E): HA 4.052 4.052 4.016 0.036 RESID 86 (E): CA 59.328 59.328 59.657 -0.330 RESID 86 (E): CB 30.253 30.253 29.766 0.487 RESID 86 (E): H 8.105 8.105 8.332 -0.227 RESID 87 (W): N 122.584 122.584 122.225 0.359 RESID 87 (W): HA 4.006 4.006 4.209 -0.203 RESID 87 (W): CA 61.545 61.545 61.778 -0.233 RESID 87 (W): CB 27.943 27.943 29.566 -1.623 RESID 87 (W): H 8.099 8.099 8.754 -0.655 RESID 88 (E): N 117.357 117.357 118.737 -1.380 RESID 88 (E): HA 2.919 2.919 3.367 -0.448 RESID 88 (E): CA 59.804 59.804 59.696 0.108 RESID 88 (E): CB 29.546 29.546 29.043 0.503 RESID 88 (E): H 8.440 8.440 8.487 -0.047 RESID 89 (E): N 116.109 116.109 120.160 -4.051 RESID 89 (E): HA 3.995 3.995 3.891 0.104 RESID 89 (E): CA 58.329 58.329 59.312 -0.983 RESID 89 (E): CB 29.649 29.649 29.479 0.170 RESID 89 (E): H 7.244 7.244 8.029 -0.785 RESID 90 (R): N 120.512 120.512 118.453 2.059 RESID 90 (R): HA 3.920 3.920 3.976 -0.056 RESID 90 (R): CA 58.683 58.683 58.877 -0.194 RESID 90 (R): CB 30.659 30.659 29.842 0.817 RESID 90 (R): H 8.368 8.368 8.098 0.270 RESID 91 (K): N 120.024 120.024 119.875 0.149 RESID 91 (K): HA 3.964 3.964 3.939 0.025 RESID 91 (K): CA 57.278 57.278 58.514 -1.236 RESID 91 (K): CB 30.582 30.582 31.189 -0.608 RESID 91 (K): H 8.491 8.491 8.078 0.413 RESID 92 (K): N 118.192 118.192 117.179 1.013 RESID 92 (K): HA 3.796 3.796 4.040 -0.244 RESID 92 (K): CA 58.976 58.976 58.324 0.652 RESID 92 (K): CB 32.188 32.188 32.196 -0.008 RESID 92 (K): H 6.933 6.933 7.789 -0.856 RESID 93 (S): N 110.447 110.447 112.604 -2.157 RESID 93 (S): HA 4.484 4.484 4.114 0.370 RESID 93 (S): CA 58.386 58.386 60.458 -2.072 RESID 93 (S): CB 64.173 64.173 64.409 -0.236 RESID 93 (S): H 7.282 7.282 7.839 -0.557 RESID 94 (D): N 120.163 120.163 119.340 0.823 RESID 94 (D): HA 4.872 4.872 5.032 -0.160 RESID 94 (D): CA 51.157 51.157 52.584 -1.427 RESID 94 (D): CB 41.256 41.256 42.803 -1.547 RESID 94 (D): H 7.303 7.303 8.175 -0.872 RESID 95 (P): CA 63.871 63.871 64.255 -0.384 RESID 95 (P): CB 31.497 31.497 32.422 -0.925 RESID 96 (W): N 117.486 117.486 117.872 -0.386 RESID 96 (W): HA 4.637 4.637 4.621 0.016 RESID 96 (W): CA 56.061 56.061 55.483 0.579 RESID 96 (W): CB 28.605 28.605 28.100 0.505 RESID 96 (W): H 7.484 7.484 7.935 -0.451 RESID 97 (L): N 123.510 123.510 120.830 2.680 RESID 97 (L): HA 4.098 4.098 3.157 0.941 RESID 97 (L): CA 56.024 56.024 54.586 1.438 RESID 97 (L): CB 42.893 42.893 42.868 0.025 RESID 97 (L): H 7.137 7.137 6.866 0.271 RESID 98 (R): N 129.724 129.724 123.988 5.736 RESID 98 (R): HA 4.486 4.486 4.734 -0.248 RESID 98 (R): CA 55.622 55.622 54.397 1.225 RESID 98 (R): CB 31.229 31.229 31.984 -0.755 RESID 98 (R): H 8.825 8.825 8.269 0.556 RESID 99 (L): N 127.814 127.814 122.798 5.016 RESID 99 (L): HA 3.586 3.586 4.250 -0.664 RESID 99 (L): CA 54.352 54.352 54.157 0.195 RESID 99 (L): CB 40.485 40.485 41.810 -1.325 RESID 99 (L): H 8.236 8.236 8.068 0.168 RESID 100 (D): N 126.633 126.633 128.554 -1.921 RESID 100 (D): HA 4.646 4.646 4.838 -0.192 RESID 100 (D): CA 52.894 52.894 54.154 -1.260 RESID 100 (D): CB 41.224 41.224 42.679 -1.455 RESID 100 (D): H 8.018 8.018 8.704 -0.686 RESID 101 (M): N 122.473 122.473 120.229 2.244 RESID 101 (M): HA 4.481 4.481 4.552 -0.071 RESID 101 (M): CA 53.398 53.398 54.222 -0.824 RESID 101 (M): CB 33.296 33.296 33.239 0.057 RESID 101 (M): H 8.639 8.639 7.891 0.748 RESID 102 (S): N 116.243 116.243 116.412 -0.169 RESID 102 (S): HA 4.114 4.114 4.386 -0.272 RESID 102 (S): CA 58.709 58.709 57.750 0.959 RESID 102 (S): CB 64.701 64.701 64.493 0.208 RESID 102 (S): H 8.096 8.096 7.753 0.343 RESID 103 (D): N 121.639 121.639 123.055 -1.416 RESID 103 (D): HA 3.724 3.724 3.851 -0.127 RESID 103 (D): CA 57.296 57.296 57.919 -0.623 RESID 103 (D): CB 38.720 38.720 40.298 -1.578 RESID 103 (D): H 8.669 8.669 8.733 -0.064 RESID 104 (K): N 116.276 116.276 119.025 -2.749 RESID 104 (K): HA 3.678 3.678 3.960 -0.282 RESID 104 (K): CA 59.833 59.833 58.995 0.838 RESID 104 (K): CB 32.090 32.090 32.169 -0.079 RESID 104 (K): H 7.775 7.775 8.085 -0.310 RESID 105 (A): N 122.257 122.257 122.444 -0.187 RESID 105 (A): HA 3.873 3.873 4.043 -0.170 RESID 105 (A): CA 55.008 55.008 54.858 0.150 RESID 105 (A): CB 17.741 17.741 18.158 -0.417 RESID 105 (A): H 7.266 7.266 7.481 -0.215 RESID 106 (I): N 119.452 119.452 119.629 -0.177 RESID 106 (I): HA 3.419 3.419 3.823 -0.404 RESID 106 (I): CA 65.971 65.971 64.581 1.390 RESID 106 (I): CB 37.430 37.430 37.652 -0.222 RESID 106 (I): H 7.974 7.974 7.904 0.070 RESID 107 (F): N 117.814 117.814 119.120 -1.306 RESID 107 (F): HA 4.368 4.368 4.699 -0.331 RESID 107 (F): CA 56.844 56.844 58.385 -1.541 RESID 107 (F): CB 37.150 37.150 37.523 -0.373 RESID 107 (F): H 8.434 8.434 8.056 0.378 RESID 108 (R): N 117.368 117.368 118.925 -1.557 RESID 108 (R): HA 3.994 3.994 4.191 -0.197 RESID 108 (R): CA 58.682 58.682 58.229 0.453 RESID 108 (R): CB 30.287 30.287 29.807 0.480 RESID 108 (R): H 7.474 7.474 8.358 -0.884 RESID 109 (R): N 117.440 117.440 117.072 0.368 RESID 109 (R): HA 3.900 3.900 3.983 -0.083 RESID 109 (R): CA 57.312 57.312 58.172 -0.860 RESID 109 (R): CB 31.626 31.626 30.772 0.854 RESID 109 (R): H 7.118 7.118 7.675 -0.557 RESID 110 (Y): N 116.060 116.060 116.637 -0.577 RESID 110 (Y): HA 5.265 5.265 5.162 0.103 RESID 110 (Y): CA 54.188 54.188 54.573 -0.385 RESID 110 (Y): CB 38.484 38.484 38.368 0.116 RESID 110 (Y): H 8.707 8.707 8.181 0.526 RESID 111 (P): HA 4.388 4.388 4.683 -0.295 RESID 111 (P): CA 64.847 64.847 64.110 0.737 RESID 111 (P): CB 31.381 31.381 32.144 -0.763 RESID 112 (H): N 115.542 115.542 115.461 0.081 RESID 112 (H): HA 4.482 4.482 4.615 -0.133 RESID 112 (H): CA 58.498 58.498 56.644 1.854 RESID 112 (H): CB 29.654 29.654 28.888 0.766 RESID 112 (H): H 8.196 8.196 8.441 -0.245 RESID 113 (L): N 120.583 120.583 120.605 -0.022 RESID 113 (L): HA 4.165 4.165 4.164 0.001 RESID 113 (L): CA 54.013 54.013 55.644 -1.631 RESID 113 (L): CB 41.669 41.669 42.091 -0.422 RESID 113 (L): H 7.527 7.527 7.573 -0.046 N HA C CA CB H RESID 60 (L): 3.136 -0.165 ----- -1.066 1.105 -0.453 RESID 61 (A): 3.011 -0.000 ----- -0.367 0.483 0.988 RESID 62 (A): 2.740 -0.266 ----- 0.900 -2.044 -0.405 RESID 63 (L): -0.871 -0.123 ----- -1.055 -1.456 -0.359 RESID 64 (H): 2.801 -0.443 ----- 1.004 0.057 -0.339 RESID 65 (A): ----- -0.026 ----- 0.220 0.513 ----- RESID 66 (E): -2.566 0.110 ----- -0.637 0.349 -0.181 RESID 68 (P): ----- -0.021 ----- -0.416 0.333 ----- RESID 69 (L): -0.068 -0.212 ----- -0.790 -0.058 0.509 RESID 70 (A): -1.135 -0.707 ----- 0.233 -0.740 -0.470 RESID 71 (G): -3.152 ----- ----- 0.200 ----- -0.048 RESID 72 (L): -1.673 -0.153 ----- 0.435 -1.549 0.102 RESID 73 (P): ----- 0.096 ----- -1.395 -0.786 ----- RESID 74 (V): 2.305 -0.439 ----- 1.956 -0.699 -0.301 RESID 75 (T): 0.418 0.347 ----- 0.063 -59.748 1.353 RESID 76 (R): ----- -0.219 ----- ----- ----- -0.360 RESID 77 (S): -1.386 -0.139 ----- -0.741 -0.397 0.230 RESID 78 (D): -1.547 0.005 ----- 0.716 2.788 -0.798 RESID 79 (A): -2.427 -0.229 ----- -0.393 1.387 -0.604 RESID 80 (R): -3.124 -0.356 ----- 2.314 0.132 -0.138 RESID 81 (V): -0.707 -0.387 ----- 0.265 -0.039 -0.842 RESID 82 (L): -2.589 0.106 ----- -0.317 -0.061 -0.754 RESID 83 (I): 1.302 -0.087 ----- 0.063 0.656 0.164 RESID 84 (F): 2.828 -0.019 ----- 2.446 0.591 0.085 RESID 85 (N): 0.674 0.279 ----- -0.508 -0.833 0.221 RESID 86 (E): -1.139 0.036 ----- -0.330 0.487 -0.227 RESID 87 (W): 0.359 -0.203 ----- -0.233 -1.623 -0.655 RESID 88 (E): -1.380 -0.448 ----- 0.108 0.503 -0.047 RESID 89 (E): -4.051 0.104 ----- -0.983 0.170 -0.785 RESID 90 (R): 2.059 -0.056 ----- -0.194 0.817 0.270 RESID 91 (K): 0.149 0.025 ----- -1.236 -0.608 0.413 RESID 92 (K): 1.013 -0.244 ----- 0.652 -0.008 -0.856 RESID 93 (S): -2.157 0.370 ----- -2.072 -0.236 -0.557 RESID 94 (D): 0.823 -0.160 ----- -1.427 -1.547 -0.872 RESID 95 (P): ----- ----- ----- -0.384 -0.925 ----- RESID 96 (W): -0.386 0.016 ----- 0.579 0.505 -0.451 RESID 97 (L): 2.680 0.941 ----- 1.438 0.025 0.271 RESID 98 (R): 5.736 -0.248 ----- 1.225 -0.755 0.556 RESID 99 (L): 5.016 -0.664 ----- 0.195 -1.325 0.168 RESID 100 (D): -1.921 -0.192 ----- -1.260 -1.455 -0.686 RESID 101 (M): 2.244 -0.071 ----- -0.824 0.057 0.748 RESID 102 (S): -0.169 -0.272 ----- 0.959 0.208 0.343 RESID 103 (D): -1.416 -0.127 ----- -0.623 -1.578 -0.064 RESID 104 (K): -2.749 -0.282 ----- 0.838 -0.079 -0.310 RESID 105 (A): -0.187 -0.170 ----- 0.150 -0.417 -0.215 RESID 106 (I): -0.177 -0.404 ----- 1.390 -0.222 0.070 RESID 107 (F): -1.306 -0.331 ----- -1.541 -0.373 0.378 RESID 108 (R): -1.557 -0.197 ----- 0.453 0.480 -0.884 RESID 109 (R): 0.368 -0.083 ----- -0.860 0.854 -0.557 RESID 110 (Y): -0.577 0.103 ----- -0.385 0.116 0.526 RESID 111 (P): ----- -0.295 ----- 0.737 -0.763 ----- RESID 112 (H): 0.081 -0.133 ----- 1.854 0.766 -0.245 RESID 113 (L): -0.022 0.001 ----- -1.631 -0.422 -0.046 DATA CS_STAT_INFO N RMS: 2.134 ppm Count: 48 Average Difference: -0.010 +/- 2.156 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 56 Average Difference: 0.090 +/- 0.296 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: 1.017 ppm Count: 53 Average Difference: -0.007 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 8.335 ppm Count: 52 Average Difference: 1.323 +/- 8.310 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 49 Average Difference: 0.127 +/- 0.509 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 124.172 -0.862 RESID 59 (A): HA 4.232 4.232 4.562 -0.330 RESID 59 (A): CA 52.274 52.274 52.443 -0.169 RESID 59 (A): CB 19.623 19.623 19.375 0.248 RESID 59 (A): H 7.894 7.894 8.377 -0.483 RESID 60 (L): N 120.936 120.936 115.068 5.868 RESID 60 (L): HA 4.364 4.364 4.359 0.005 RESID 60 (L): CA 54.130 54.130 54.806 -0.676 RESID 60 (L): CB 43.209 43.209 40.902 2.307 RESID 60 (L): H 8.046 8.046 7.696 0.350 RESID 61 (A): N 125.460 125.460 121.894 3.566 RESID 61 (A): HA 4.364 4.364 4.308 0.056 RESID 61 (A): CA 51.176 51.176 51.823 -0.647 RESID 61 (A): CB 20.172 20.172 19.674 0.498 RESID 61 (A): H 8.338 8.338 7.656 0.682 RESID 62 (A): N 127.765 127.765 126.564 1.201 RESID 62 (A): HA 4.394 4.394 4.674 -0.280 RESID 62 (A): CA 51.888 51.888 50.807 1.081 RESID 62 (A): CB 18.806 18.806 21.181 -2.375 RESID 62 (A): H 8.487 8.487 9.010 -0.523 RESID 63 (L): N 120.199 120.199 120.584 -0.385 RESID 63 (L): HA 4.828 4.828 4.960 -0.132 RESID 63 (L): CA 51.852 51.852 53.041 -1.189 RESID 63 (L): CB 44.081 44.081 45.583 -1.502 RESID 63 (L): H 7.927 7.927 8.282 -0.355 RESID 64 (H): N 122.277 122.277 119.246 3.031 RESID 64 (H): HA 4.114 4.114 4.585 -0.471 RESID 64 (H): CA 58.038 58.038 56.945 1.093 RESID 64 (H): CB 31.228 31.228 31.527 -0.299 RESID 64 (H): H 8.477 8.477 8.870 -0.393 RESID 65 (A): HA 4.339 4.339 4.466 -0.127 RESID 65 (A): CA 53.281 53.281 52.439 0.842 RESID 65 (A): CB 20.276 20.276 19.988 0.288 RESID 66 (E): N 113.868 113.868 117.428 -3.560 RESID 66 (E): HA 4.619 4.619 4.514 0.105 RESID 66 (E): CA 54.727 54.727 55.023 -0.296 RESID 66 (E): CB 32.894 32.894 32.821 0.074 RESID 66 (E): H 7.759 7.759 7.996 -0.237 RESID 68 (P): HA 4.219 4.219 4.286 -0.067 RESID 68 (P): CA 64.664 64.664 65.028 -0.364 RESID 68 (P): CB 32.066 32.066 31.683 0.383 RESID 69 (L): N 117.262 117.262 118.257 -0.995 RESID 69 (L): HA 4.182 4.182 4.199 -0.017 RESID 69 (L): CA 52.430 52.430 53.507 -1.077 RESID 69 (L): CB 40.907 40.907 41.211 -0.304 RESID 69 (L): H 8.439 8.439 7.932 0.507 RESID 70 (A): N 120.426 120.426 121.076 -0.650 RESID 70 (A): HA 3.411 3.411 4.204 -0.793 RESID 70 (A): CA 53.685 53.685 53.489 0.196 RESID 70 (A): CB 17.914 17.914 18.639 -0.725 RESID 70 (A): H 7.113 7.113 7.427 -0.314 RESID 71 (G): N 108.911 108.911 112.685 -3.774 RESID 71 (G): CA 45.215 45.215 45.057 0.158 RESID 71 (G): H 8.856 8.856 8.784 0.072 RESID 72 (L): N 120.000 120.000 121.623 -1.623 RESID 72 (L): HA 4.769 4.769 4.937 -0.168 RESID 72 (L): CA 51.972 51.972 51.570 0.402 RESID 72 (L): CB 41.255 41.255 42.859 -1.604 RESID 72 (L): H 8.136 8.136 8.045 0.091 RESID 73 (P): HA 4.739 4.739 4.659 0.080 RESID 73 (P): CA 61.456 61.456 62.808 -1.352 RESID 73 (P): CB 31.245 31.245 31.953 -0.708 RESID 74 (V): N 121.723 121.723 120.269 1.454 RESID 74 (V): HA 3.446 3.446 3.726 -0.280 RESID 74 (V): CA 65.744 65.744 63.925 1.819 RESID 74 (V): CB 31.236 31.236 31.920 -0.684 RESID 74 (V): H 7.710 7.710 8.110 -0.400 RESID 75 (T): N 108.893 108.893 109.380 -0.487 RESID 75 (T): HA 4.937 4.937 4.643 0.294 RESID 75 (T): CA 59.892 59.892 59.662 0.230 RESID 75 (T): CB 12.018 12.018 71.864 -59.846 RESID 75 (T): H 8.710 8.710 7.863 0.847 RESID 76 (R): HA 3.873 3.873 4.050 -0.177 RESID 76 (R): H 8.447 8.447 8.810 -0.363 RESID 77 (S): N 114.482 114.482 116.550 -2.068 RESID 77 (S): HA 4.061 4.061 4.151 -0.090 RESID 77 (S): CA 60.467 60.467 61.768 -1.301 RESID 77 (S): CB 62.449 62.449 62.870 -0.421 RESID 77 (S): H 8.105 8.105 7.823 0.282 RESID 78 (D): N 120.538 120.538 122.579 -2.041 RESID 78 (D): HA 4.333 4.333 4.346 -0.013 RESID 78 (D): CA 58.020 58.020 57.232 0.788 RESID 78 (D): CB 43.252 43.252 40.346 2.906 RESID 78 (D): H 7.300 7.300 8.020 -0.720 RESID 79 (A): N 120.614 120.614 122.788 -2.174 RESID 79 (A): HA 3.672 3.672 3.850 -0.178 RESID 79 (A): CA 54.886 54.886 55.209 -0.323 RESID 79 (A): CB 19.628 19.628 18.310 1.318 RESID 79 (A): H 7.767 7.767 8.260 -0.493 RESID 80 (R): N 116.203 116.203 119.084 -2.881 RESID 80 (R): HA 3.732 3.732 4.049 -0.317 RESID 80 (R): CA 61.441 61.441 59.452 1.989 RESID 80 (R): CB 30.266 30.266 30.373 -0.107 RESID 80 (R): H 7.981 7.981 8.128 -0.147 RESID 81 (V): N 119.192 119.192 120.017 -0.825 RESID 81 (V): HA 3.582 3.582 3.936 -0.354 RESID 81 (V): CA 66.909 66.909 66.573 0.336 RESID 81 (V): CB 31.668 31.668 31.753 -0.085 RESID 81 (V): H 7.338 7.338 8.100 -0.762 RESID 82 (L): N 118.722 118.722 121.939 -3.217 RESID 82 (L): HA 4.044 4.044 3.956 0.088 RESID 82 (L): CA 58.356 58.356 58.658 -0.302 RESID 82 (L): CB 41.627 41.627 41.637 -0.010 RESID 82 (L): H 7.599 7.599 8.430 -0.831 RESID 83 (I): N 120.893 120.893 119.840 1.053 RESID 83 (I): HA 3.642 3.642 3.731 -0.089 RESID 83 (I): CA 65.669 65.669 65.657 0.012 RESID 83 (I): CB 38.579 38.579 37.947 0.632 RESID 83 (I): H 8.546 8.546 8.412 0.134 RESID 84 (F): N 123.343 123.343 120.723 2.620 RESID 84 (F): HA 4.084 4.084 4.099 -0.015 RESID 84 (F): CA 62.593 62.593 60.731 1.862 RESID 84 (F): CB 39.211 39.211 38.708 0.503 RESID 84 (F): H 8.622 8.622 8.487 0.135 RESID 85 (N): N 118.037 118.037 117.439 0.598 RESID 85 (N): HA 4.426 4.426 4.108 0.318 RESID 85 (N): CA 56.045 56.045 56.064 -0.019 RESID 85 (N): CB 37.785 37.785 38.187 -0.402 RESID 85 (N): H 8.834 8.834 8.538 0.296 RESID 86 (E): N 121.098 121.098 122.102 -1.004 RESID 86 (E): HA 4.052 4.052 4.011 0.041 RESID 86 (E): CA 59.328 59.328 59.669 -0.341 RESID 86 (E): CB 30.253 30.253 29.761 0.492 RESID 86 (E): H 8.105 8.105 8.349 -0.244 RESID 87 (W): N 122.584 122.584 122.055 0.529 RESID 87 (W): HA 4.006 4.006 4.196 -0.190 RESID 87 (W): CA 61.545 61.545 61.918 -0.373 RESID 87 (W): CB 27.943 27.943 29.477 -1.534 RESID 87 (W): H 8.099 8.099 8.765 -0.666 RESID 88 (E): N 117.357 117.357 118.284 -0.927 RESID 88 (E): HA 2.919 2.919 3.417 -0.498 RESID 88 (E): CA 59.804 59.804 60.020 -0.216 RESID 88 (E): CB 29.546 29.546 28.757 0.789 RESID 88 (E): H 8.440 8.440 8.538 -0.098 RESID 89 (E): N 116.109 116.109 119.714 -3.605 RESID 89 (E): HA 3.995 3.995 3.847 0.148 RESID 89 (E): CA 58.329 58.329 59.468 -1.139 RESID 89 (E): CB 29.649 29.649 29.573 0.076 RESID 89 (E): H 7.244 7.244 7.966 -0.722 RESID 90 (R): N 120.512 120.512 118.510 2.002 RESID 90 (R): HA 3.920 3.920 3.915 0.005 RESID 90 (R): CA 58.683 58.683 58.882 -0.199 RESID 90 (R): CB 30.659 30.659 29.650 1.009 RESID 90 (R): H 8.368 8.368 8.485 -0.117 RESID 91 (K): N 120.024 120.024 119.776 0.248 RESID 91 (K): HA 3.964 3.964 4.044 -0.080 RESID 91 (K): CA 57.278 57.278 58.770 -1.492 RESID 91 (K): CB 30.582 30.582 31.355 -0.773 RESID 91 (K): H 8.491 8.491 7.964 0.527 RESID 92 (K): N 118.192 118.192 117.215 0.977 RESID 92 (K): HA 3.796 3.796 4.125 -0.329 RESID 92 (K): CA 58.976 58.976 58.870 0.106 RESID 92 (K): CB 32.188 32.188 32.274 -0.086 RESID 92 (K): H 6.933 6.933 7.872 -0.939 RESID 93 (S): N 110.447 110.447 112.366 -1.919 RESID 93 (S): HA 4.484 4.484 4.428 0.056 RESID 93 (S): CA 58.386 58.386 60.311 -1.925 RESID 93 (S): CB 64.173 64.173 64.370 -0.197 RESID 93 (S): H 7.282 7.282 7.741 -0.459 RESID 94 (D): N 120.163 120.163 119.431 0.732 RESID 94 (D): HA 4.872 4.872 5.217 -0.345 RESID 94 (D): CA 51.157 51.157 53.095 -1.938 RESID 94 (D): CB 41.256 41.256 43.202 -1.946 RESID 94 (D): H 7.303 7.303 8.229 -0.926 RESID 95 (P): CA 63.871 63.871 63.596 0.275 RESID 95 (P): CB 31.497 31.497 31.937 -0.440 RESID 96 (W): N 117.486 117.486 117.283 0.203 RESID 96 (W): HA 4.637 4.637 4.563 0.074 RESID 96 (W): CA 56.061 56.061 54.941 1.120 RESID 96 (W): CB 28.605 28.605 28.557 0.048 RESID 96 (W): H 7.484 7.484 7.922 -0.438 RESID 97 (L): N 123.510 123.510 121.867 1.643 RESID 97 (L): HA 4.098 4.098 3.299 0.799 RESID 97 (L): CA 56.024 56.024 54.545 1.479 RESID 97 (L): CB 42.893 42.893 42.353 0.540 RESID 97 (L): H 7.137 7.137 6.895 0.242 RESID 98 (R): N 129.724 129.724 124.768 4.956 RESID 98 (R): HA 4.486 4.486 4.614 -0.128 RESID 98 (R): CA 55.622 55.622 54.834 0.788 RESID 98 (R): CB 31.229 31.229 31.566 -0.337 RESID 98 (R): H 8.825 8.825 8.275 0.550 RESID 99 (L): N 127.814 127.814 123.134 4.680 RESID 99 (L): HA 3.586 3.586 4.251 -0.665 RESID 99 (L): CA 54.352 54.352 54.208 0.144 RESID 99 (L): CB 40.485 40.485 41.600 -1.115 RESID 99 (L): H 8.236 8.236 8.079 0.157 RESID 100 (D): N 126.633 126.633 128.080 -1.447 RESID 100 (D): HA 4.646 4.646 4.878 -0.232 RESID 100 (D): CA 52.894 52.894 53.944 -1.050 RESID 100 (D): CB 41.224 41.224 43.017 -1.793 RESID 100 (D): H 8.018 8.018 8.608 -0.590 RESID 101 (M): N 122.473 122.473 119.647 2.826 RESID 101 (M): HA 4.481 4.481 4.638 -0.157 RESID 101 (M): CA 53.398 53.398 54.641 -1.243 RESID 101 (M): CB 33.296 33.296 33.139 0.157 RESID 101 (M): H 8.639 8.639 8.105 0.534 RESID 102 (S): N 116.243 116.243 117.319 -1.076 RESID 102 (S): HA 4.114 4.114 4.459 -0.345 RESID 102 (S): CA 58.709 58.709 56.877 1.832 RESID 102 (S): CB 64.701 64.701 65.263 -0.562 RESID 102 (S): H 8.096 8.096 8.224 -0.128 RESID 103 (D): N 121.639 121.639 122.760 -1.121 RESID 103 (D): HA 3.724 3.724 3.873 -0.149 RESID 103 (D): CA 57.296 57.296 57.311 -0.015 RESID 103 (D): CB 38.720 38.720 40.379 -1.659 RESID 103 (D): H 8.669 8.669 8.743 -0.074 RESID 104 (K): N 116.276 116.276 119.151 -2.875 RESID 104 (K): HA 3.678 3.678 4.050 -0.372 RESID 104 (K): CA 59.833 59.833 58.938 0.895 RESID 104 (K): CB 32.090 32.090 32.188 -0.098 RESID 104 (K): H 7.775 7.775 7.928 -0.153 RESID 105 (A): N 122.257 122.257 122.632 -0.375 RESID 105 (A): HA 3.873 3.873 4.098 -0.225 RESID 105 (A): CA 55.008 55.008 54.786 0.222 RESID 105 (A): CB 17.741 17.741 18.149 -0.408 RESID 105 (A): H 7.266 7.266 7.597 -0.331 RESID 106 (I): N 119.452 119.452 119.886 -0.434 RESID 106 (I): HA 3.419 3.419 3.844 -0.425 RESID 106 (I): CA 65.971 65.971 64.446 1.525 RESID 106 (I): CB 37.430 37.430 37.595 -0.165 RESID 106 (I): H 7.974 7.974 7.793 0.181 RESID 107 (F): N 117.814 117.814 118.941 -1.127 RESID 107 (F): HA 4.368 4.368 4.690 -0.322 RESID 107 (F): CA 56.844 56.844 58.408 -1.564 RESID 107 (F): CB 37.150 37.150 37.697 -0.547 RESID 107 (F): H 8.434 8.434 8.269 0.165 RESID 108 (R): N 117.368 117.368 120.226 -2.858 RESID 108 (R): HA 3.994 3.994 4.120 -0.126 RESID 108 (R): CA 58.682 58.682 58.917 -0.235 RESID 108 (R): CB 30.287 30.287 30.297 -0.010 RESID 108 (R): H 7.474 7.474 8.206 -0.732 RESID 109 (R): N 117.440 117.440 116.808 0.632 RESID 109 (R): HA 3.900 3.900 3.956 -0.056 RESID 109 (R): CA 57.312 57.312 58.184 -0.872 RESID 109 (R): CB 31.626 31.626 31.037 0.589 RESID 109 (R): H 7.118 7.118 7.689 -0.571 RESID 110 (Y): N 116.060 116.060 116.535 -0.475 RESID 110 (Y): HA 5.265 5.265 5.136 0.129 RESID 110 (Y): CA 54.188 54.188 54.836 -0.648 RESID 110 (Y): CB 38.484 38.484 38.678 -0.194 RESID 110 (Y): H 8.707 8.707 8.093 0.614 RESID 111 (P): HA 4.388 4.388 4.672 -0.284 RESID 111 (P): CA 64.847 64.847 64.315 0.532 RESID 111 (P): CB 31.381 31.381 32.111 -0.730 RESID 112 (H): N 115.542 115.542 113.327 2.215 RESID 112 (H): HA 4.482 4.482 4.535 -0.053 RESID 112 (H): CA 58.498 58.498 56.952 1.546 RESID 112 (H): CB 29.654 29.654 28.581 1.073 RESID 112 (H): H 8.196 8.196 8.403 -0.207 RESID 113 (L): N 120.583 120.583 119.997 0.586 RESID 113 (L): HA 4.165 4.165 4.320 -0.155 RESID 113 (L): CA 54.013 54.013 55.072 -1.059 RESID 113 (L): CB 41.669 41.669 41.708 -0.039 RESID 113 (L): H 7.527 7.527 7.382 0.145 N HA C CA CB H RESID 60 (L): 5.868 0.005 ----- -0.676 2.307 0.350 RESID 61 (A): 3.566 0.056 ----- -0.647 0.498 0.682 RESID 62 (A): 1.201 -0.280 ----- 1.081 -2.375 -0.523 RESID 63 (L): -0.385 -0.132 ----- -1.189 -1.502 -0.355 RESID 64 (H): 3.031 -0.471 ----- 1.093 -0.299 -0.393 RESID 65 (A): ----- -0.127 ----- 0.842 0.288 ----- RESID 66 (E): -3.560 0.105 ----- -0.296 0.074 -0.237 RESID 68 (P): ----- -0.067 ----- -0.364 0.383 ----- RESID 69 (L): -0.995 -0.017 ----- -1.077 -0.304 0.507 RESID 70 (A): -0.650 -0.793 ----- 0.196 -0.725 -0.314 RESID 71 (G): -3.774 ----- ----- 0.158 ----- 0.072 RESID 72 (L): -1.623 -0.168 ----- 0.402 -1.604 0.091 RESID 73 (P): ----- 0.080 ----- -1.352 -0.708 ----- RESID 74 (V): 1.454 -0.280 ----- 1.819 -0.684 -0.400 RESID 75 (T): -0.487 0.294 ----- 0.230 -59.846 0.847 RESID 76 (R): ----- -0.177 ----- ----- ----- -0.363 RESID 77 (S): -2.068 -0.090 ----- -1.301 -0.421 0.282 RESID 78 (D): -2.041 -0.013 ----- 0.788 2.906 -0.720 RESID 79 (A): -2.174 -0.178 ----- -0.323 1.318 -0.493 RESID 80 (R): -2.881 -0.317 ----- 1.989 -0.107 -0.147 RESID 81 (V): -0.825 -0.354 ----- 0.336 -0.085 -0.762 RESID 82 (L): -3.217 0.088 ----- -0.302 -0.010 -0.831 RESID 83 (I): 1.053 -0.089 ----- 0.012 0.632 0.134 RESID 84 (F): 2.620 -0.015 ----- 1.862 0.503 0.135 RESID 85 (N): 0.598 0.318 ----- -0.019 -0.402 0.296 RESID 86 (E): -1.004 0.041 ----- -0.341 0.492 -0.244 RESID 87 (W): 0.529 -0.190 ----- -0.373 -1.534 -0.666 RESID 88 (E): -0.927 -0.498 ----- -0.216 0.789 -0.098 RESID 89 (E): -3.605 0.148 ----- -1.139 0.076 -0.722 RESID 90 (R): 2.002 0.005 ----- -0.199 1.009 -0.117 RESID 91 (K): 0.248 -0.080 ----- -1.492 -0.773 0.527 RESID 92 (K): 0.977 -0.329 ----- 0.106 -0.086 -0.939 RESID 93 (S): -1.919 0.056 ----- -1.925 -0.197 -0.459 RESID 94 (D): 0.732 -0.345 ----- -1.938 -1.946 -0.926 RESID 95 (P): ----- ----- ----- 0.275 -0.440 ----- RESID 96 (W): 0.203 0.074 ----- 1.120 0.048 -0.438 RESID 97 (L): 1.643 0.799 ----- 1.479 0.540 0.242 RESID 98 (R): 4.956 -0.128 ----- 0.788 -0.337 0.550 RESID 99 (L): 4.680 -0.665 ----- 0.144 -1.115 0.157 RESID 100 (D): -1.447 -0.232 ----- -1.050 -1.793 -0.590 RESID 101 (M): 2.826 -0.157 ----- -1.243 0.157 0.534 RESID 102 (S): -1.076 -0.345 ----- 1.832 -0.562 -0.128 RESID 103 (D): -1.121 -0.149 ----- -0.015 -1.659 -0.074 RESID 104 (K): -2.875 -0.372 ----- 0.895 -0.098 -0.153 RESID 105 (A): -0.375 -0.225 ----- 0.222 -0.408 -0.331 RESID 106 (I): -0.434 -0.425 ----- 1.525 -0.165 0.181 RESID 107 (F): -1.127 -0.322 ----- -1.564 -0.547 0.165 RESID 108 (R): -2.858 -0.126 ----- -0.235 -0.010 -0.732 RESID 109 (R): 0.632 -0.056 ----- -0.872 0.589 -0.571 RESID 110 (Y): -0.475 0.129 ----- -0.648 -0.194 0.614 RESID 111 (P): ----- -0.284 ----- 0.532 -0.730 ----- RESID 112 (H): 2.215 -0.053 ----- 1.546 1.073 -0.207 RESID 113 (L): 0.586 -0.155 ----- -1.059 -0.039 0.145 DATA CS_STAT_INFO N RMS: 2.249 ppm Count: 48 Average Difference: 0.066 +/- 2.272 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 56 Average Difference: 0.101 +/- 0.283 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: 1.013 ppm Count: 53 Average Difference: 0.014 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 8.355 ppm Count: 52 Average Difference: 1.303 +/- 8.333 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 49 Average Difference: 0.141 +/- 0.459 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 123.000 0.310 RESID 59 (A): HA 4.232 4.232 4.556 -0.324 RESID 59 (A): CA 52.274 52.274 52.060 0.214 RESID 59 (A): CB 19.623 19.623 19.876 -0.253 RESID 59 (A): H 7.894 7.894 7.963 -0.069 RESID 60 (L): N 120.936 120.936 120.288 0.648 RESID 60 (L): HA 4.364 4.364 4.298 0.066 RESID 60 (L): CA 54.130 54.130 53.967 0.164 RESID 60 (L): CB 43.209 43.209 43.239 -0.030 RESID 60 (L): H 8.046 8.046 7.571 0.475 RESID 61 (A): N 125.460 125.460 124.775 0.685 RESID 61 (A): HA 4.364 4.364 4.284 0.080 RESID 61 (A): CA 51.176 51.176 52.454 -1.278 RESID 61 (A): CB 20.172 20.172 19.249 0.923 RESID 61 (A): H 8.338 8.338 8.227 0.111 RESID 62 (A): N 127.765 127.765 125.715 2.050 RESID 62 (A): HA 4.394 4.394 4.639 -0.245 RESID 62 (A): CA 51.888 51.888 50.765 1.123 RESID 62 (A): CB 18.806 18.806 20.853 -2.047 RESID 62 (A): H 8.487 8.487 8.847 -0.360 RESID 63 (L): N 120.199 120.199 120.327 -0.128 RESID 63 (L): HA 4.828 4.828 4.942 -0.114 RESID 63 (L): CA 51.852 51.852 53.328 -1.476 RESID 63 (L): CB 44.081 44.081 45.202 -1.121 RESID 63 (L): H 7.927 7.927 8.252 -0.325 RESID 64 (H): N 122.277 122.277 119.191 3.086 RESID 64 (H): HA 4.114 4.114 4.552 -0.438 RESID 64 (H): CA 58.038 58.038 57.062 0.976 RESID 64 (H): CB 31.228 31.228 31.434 -0.206 RESID 64 (H): H 8.477 8.477 8.825 -0.348 RESID 65 (A): HA 4.339 4.339 4.457 -0.118 RESID 65 (A): CA 53.281 53.281 52.474 0.807 RESID 65 (A): CB 20.276 20.276 19.948 0.328 RESID 66 (E): N 113.868 113.868 117.348 -3.480 RESID 66 (E): HA 4.619 4.619 4.511 0.108 RESID 66 (E): CA 54.727 54.727 55.044 -0.317 RESID 66 (E): CB 32.894 32.894 32.802 0.092 RESID 66 (E): H 7.759 7.759 8.004 -0.245 RESID 68 (P): HA 4.219 4.219 4.288 -0.069 RESID 68 (P): CA 64.664 64.664 65.027 -0.363 RESID 68 (P): CB 32.066 32.066 31.686 0.380 RESID 69 (L): N 117.262 117.262 118.486 -1.224 RESID 69 (L): HA 4.182 4.182 4.221 -0.039 RESID 69 (L): CA 52.430 52.430 53.671 -1.241 RESID 69 (L): CB 40.907 40.907 41.495 -0.588 RESID 69 (L): H 8.439 8.439 7.953 0.486 RESID 70 (A): N 120.426 120.426 121.082 -0.656 RESID 70 (A): HA 3.411 3.411 4.211 -0.800 RESID 70 (A): CA 53.685 53.685 53.490 0.195 RESID 70 (A): CB 17.914 17.914 18.650 -0.736 RESID 70 (A): H 7.113 7.113 7.425 -0.312 RESID 71 (G): N 108.911 108.911 112.681 -3.770 RESID 71 (G): CA 45.215 45.215 45.052 0.163 RESID 71 (G): H 8.856 8.856 8.792 0.064 RESID 72 (L): N 120.000 120.000 121.607 -1.607 RESID 72 (L): HA 4.769 4.769 4.933 -0.164 RESID 72 (L): CA 51.972 51.972 51.543 0.429 RESID 72 (L): CB 41.255 41.255 42.845 -1.590 RESID 72 (L): H 8.136 8.136 8.034 0.102 RESID 73 (P): HA 4.739 4.739 4.645 0.094 RESID 73 (P): CA 61.456 61.456 62.771 -1.315 RESID 73 (P): CB 31.245 31.245 31.961 -0.716 RESID 74 (V): N 121.723 121.723 120.717 1.006 RESID 74 (V): HA 3.446 3.446 3.715 -0.269 RESID 74 (V): CA 65.744 65.744 64.113 1.631 RESID 74 (V): CB 31.236 31.236 31.926 -0.690 RESID 74 (V): H 7.710 7.710 8.118 -0.408 RESID 75 (T): N 108.893 108.893 112.542 -3.649 RESID 75 (T): HA 4.937 4.937 4.593 0.344 RESID 75 (T): CA 59.892 59.892 59.353 0.538 RESID 75 (T): CB 12.018 12.018 70.668 -58.650 RESID 75 (T): H 8.710 8.710 8.243 0.467 RESID 76 (R): HA 3.873 3.873 4.027 -0.154 RESID 76 (R): H 8.447 8.447 8.850 -0.403 RESID 77 (S): N 114.482 114.482 114.965 -0.483 RESID 77 (S): HA 4.061 4.061 4.149 -0.088 RESID 77 (S): CA 60.467 60.467 61.262 -0.795 RESID 77 (S): CB 62.449 62.449 62.783 -0.334 RESID 77 (S): H 8.105 8.105 7.938 0.167 RESID 78 (D): N 120.538 120.538 122.216 -1.678 RESID 78 (D): HA 4.333 4.333 4.290 0.043 RESID 78 (D): CA 58.020 58.020 57.093 0.927 RESID 78 (D): CB 43.252 43.252 40.269 2.983 RESID 78 (D): H 7.300 7.300 7.650 -0.350 RESID 79 (A): N 120.614 120.614 122.946 -2.332 RESID 79 (A): HA 3.672 3.672 3.901 -0.229 RESID 79 (A): CA 54.886 54.886 55.227 -0.341 RESID 79 (A): CB 19.628 19.628 18.346 1.282 RESID 79 (A): H 7.767 7.767 8.158 -0.391 RESID 80 (R): N 116.203 116.203 119.587 -3.384 RESID 80 (R): HA 3.732 3.732 4.129 -0.397 RESID 80 (R): CA 61.441 61.441 59.406 2.035 RESID 80 (R): CB 30.266 30.266 30.381 -0.115 RESID 80 (R): H 7.981 7.981 8.287 -0.306 RESID 81 (V): N 119.192 119.192 119.769 -0.577 RESID 81 (V): HA 3.582 3.582 3.738 -0.156 RESID 81 (V): CA 66.909 66.909 66.521 0.388 RESID 81 (V): CB 31.668 31.668 31.542 0.126 RESID 81 (V): H 7.338 7.338 8.043 -0.705 RESID 82 (L): N 118.722 118.722 121.149 -2.427 RESID 82 (L): HA 4.044 4.044 3.991 0.053 RESID 82 (L): CA 58.356 58.356 58.650 -0.294 RESID 82 (L): CB 41.627 41.627 41.720 -0.093 RESID 82 (L): H 7.599 7.599 8.422 -0.823 RESID 83 (I): N 120.893 120.893 119.928 0.965 RESID 83 (I): HA 3.642 3.642 3.782 -0.140 RESID 83 (I): CA 65.669 65.669 65.501 0.168 RESID 83 (I): CB 38.579 38.579 38.055 0.524 RESID 83 (I): H 8.546 8.546 8.368 0.178 RESID 84 (F): N 123.343 123.343 120.903 2.440 RESID 84 (F): HA 4.084 4.084 4.187 -0.103 RESID 84 (F): CA 62.593 62.593 62.340 0.253 RESID 84 (F): CB 39.211 39.211 39.167 0.044 RESID 84 (F): H 8.622 8.622 8.828 -0.206 RESID 85 (N): N 118.037 118.037 117.820 0.217 RESID 85 (N): HA 4.426 4.426 4.226 0.200 RESID 85 (N): CA 56.045 56.045 56.806 -0.761 RESID 85 (N): CB 37.785 37.785 38.513 -0.728 RESID 85 (N): H 8.834 8.834 8.654 0.180 RESID 86 (E): N 121.098 121.098 121.810 -0.712 RESID 86 (E): HA 4.052 4.052 3.951 0.101 RESID 86 (E): CA 59.328 59.328 59.589 -0.261 RESID 86 (E): CB 30.253 30.253 29.713 0.540 RESID 86 (E): H 8.105 8.105 8.246 -0.141 RESID 87 (W): N 122.584 122.584 121.965 0.619 RESID 87 (W): HA 4.006 4.006 4.109 -0.103 RESID 87 (W): CA 61.545 61.545 61.524 0.021 RESID 87 (W): CB 27.943 27.943 29.327 -1.384 RESID 87 (W): H 8.099 8.099 8.553 -0.454 RESID 88 (E): N 117.357 117.357 119.059 -1.702 RESID 88 (E): HA 2.919 2.919 2.890 0.029 RESID 88 (E): CA 59.804 59.804 59.316 0.488 RESID 88 (E): CB 29.546 29.546 28.927 0.619 RESID 88 (E): H 8.440 8.440 8.440 0.000 RESID 89 (E): N 116.109 116.109 119.742 -3.633 RESID 89 (E): HA 3.995 3.995 3.882 0.113 RESID 89 (E): CA 58.329 58.329 59.394 -1.065 RESID 89 (E): CB 29.649 29.649 29.514 0.135 RESID 89 (E): H 7.244 7.244 7.886 -0.642 RESID 90 (R): N 120.512 120.512 118.284 2.228 RESID 90 (R): HA 3.920 3.920 3.888 0.032 RESID 90 (R): CA 58.683 58.683 58.931 -0.248 RESID 90 (R): CB 30.659 30.659 29.718 0.942 RESID 90 (R): H 8.368 8.368 8.186 0.182 RESID 91 (K): N 120.024 120.024 119.369 0.655 RESID 91 (K): HA 3.964 3.964 4.039 -0.075 RESID 91 (K): CA 57.278 57.278 58.577 -1.299 RESID 91 (K): CB 30.582 30.582 31.339 -0.757 RESID 91 (K): H 8.491 8.491 7.969 0.522 RESID 92 (K): N 118.192 118.192 119.324 -1.132 RESID 92 (K): HA 3.796 3.796 4.034 -0.238 RESID 92 (K): CA 58.976 58.976 58.399 0.577 RESID 92 (K): CB 32.188 32.188 32.037 0.151 RESID 92 (K): H 6.933 6.933 7.652 -0.719 RESID 93 (S): N 110.447 110.447 113.507 -3.060 RESID 93 (S): HA 4.484 4.484 4.304 0.180 RESID 93 (S): CA 58.386 58.386 60.530 -2.144 RESID 93 (S): CB 64.173 64.173 64.153 0.020 RESID 93 (S): H 7.282 7.282 7.717 -0.435 RESID 94 (D): N 120.163 120.163 119.429 0.734 RESID 94 (D): HA 4.872 4.872 5.046 -0.174 RESID 94 (D): CA 51.157 51.157 52.508 -1.351 RESID 94 (D): CB 41.256 41.256 42.976 -1.720 RESID 94 (D): H 7.303 7.303 8.119 -0.816 RESID 95 (P): CA 63.871 63.871 63.596 0.275 RESID 95 (P): CB 31.497 31.497 32.183 -0.686 RESID 96 (W): N 117.486 117.486 116.740 0.746 RESID 96 (W): HA 4.637 4.637 4.674 -0.037 RESID 96 (W): CA 56.061 56.061 54.695 1.366 RESID 96 (W): CB 28.605 28.605 28.157 0.448 RESID 96 (W): H 7.484 7.484 7.776 -0.292 RESID 97 (L): N 123.510 123.510 121.331 2.179 RESID 97 (L): HA 4.098 4.098 3.133 0.965 RESID 97 (L): CA 56.024 56.024 54.051 1.973 RESID 97 (L): CB 42.893 42.893 42.343 0.550 RESID 97 (L): H 7.137 7.137 6.624 0.513 RESID 98 (R): N 129.724 129.724 125.885 3.839 RESID 98 (R): HA 4.486 4.486 4.392 0.094 RESID 98 (R): CA 55.622 55.622 55.076 0.546 RESID 98 (R): CB 31.229 31.229 30.869 0.360 RESID 98 (R): H 8.825 8.825 8.210 0.615 RESID 99 (L): N 127.814 127.814 126.230 1.584 RESID 99 (L): HA 3.586 3.586 4.203 -0.617 RESID 99 (L): CA 54.352 54.352 54.871 -0.519 RESID 99 (L): CB 40.485 40.485 41.723 -1.238 RESID 99 (L): H 8.236 8.236 8.253 -0.017 RESID 100 (D): N 126.633 126.633 128.745 -2.112 RESID 100 (D): HA 4.646 4.646 4.914 -0.268 RESID 100 (D): CA 52.894 52.894 53.968 -1.074 RESID 100 (D): CB 41.224 41.224 42.138 -0.914 RESID 100 (D): H 8.018 8.018 8.625 -0.607 RESID 101 (M): N 122.473 122.473 122.138 0.335 RESID 101 (M): HA 4.481 4.481 4.722 -0.241 RESID 101 (M): CA 53.398 53.398 54.883 -1.485 RESID 101 (M): CB 33.296 33.296 35.635 -2.339 RESID 101 (M): H 8.639 8.639 8.125 0.514 RESID 102 (S): N 116.243 116.243 115.745 0.498 RESID 102 (S): HA 4.114 4.114 4.687 -0.573 RESID 102 (S): CA 58.709 58.709 56.601 2.108 RESID 102 (S): CB 64.701 64.701 65.615 -0.914 RESID 102 (S): H 8.096 8.096 8.342 -0.246 RESID 103 (D): N 121.639 121.639 122.202 -0.563 RESID 103 (D): HA 3.724 3.724 3.953 -0.229 RESID 103 (D): CA 57.296 57.296 57.284 0.012 RESID 103 (D): CB 38.720 38.720 40.370 -1.650 RESID 103 (D): H 8.669 8.669 8.721 -0.052 RESID 104 (K): N 116.276 116.276 119.104 -2.828 RESID 104 (K): HA 3.678 3.678 4.017 -0.339 RESID 104 (K): CA 59.833 59.833 59.058 0.775 RESID 104 (K): CB 32.090 32.090 32.159 -0.069 RESID 104 (K): H 7.775 7.775 8.027 -0.252 RESID 105 (A): N 122.257 122.257 122.571 -0.314 RESID 105 (A): HA 3.873 3.873 4.108 -0.235 RESID 105 (A): CA 55.008 55.008 54.780 0.228 RESID 105 (A): CB 17.741 17.741 18.149 -0.409 RESID 105 (A): H 7.266 7.266 7.605 -0.339 RESID 106 (I): N 119.452 119.452 119.891 -0.439 RESID 106 (I): HA 3.419 3.419 3.837 -0.418 RESID 106 (I): CA 65.971 65.971 64.528 1.443 RESID 106 (I): CB 37.430 37.430 37.648 -0.218 RESID 106 (I): H 7.974 7.974 7.869 0.105 RESID 107 (F): N 117.814 117.814 119.178 -1.364 RESID 107 (F): HA 4.368 4.368 4.709 -0.341 RESID 107 (F): CA 56.844 56.844 58.252 -1.408 RESID 107 (F): CB 37.150 37.150 37.672 -0.522 RESID 107 (F): H 8.434 8.434 8.330 0.104 RESID 108 (R): N 117.368 117.368 120.165 -2.797 RESID 108 (R): HA 3.994 3.994 4.114 -0.120 RESID 108 (R): CA 58.682 58.682 59.038 -0.356 RESID 108 (R): CB 30.287 30.287 30.311 -0.024 RESID 108 (R): H 7.474 7.474 8.193 -0.719 RESID 109 (R): N 117.440 117.440 117.994 -0.554 RESID 109 (R): HA 3.900 3.900 4.024 -0.124 RESID 109 (R): CA 57.312 57.312 58.093 -0.781 RESID 109 (R): CB 31.626 31.626 31.172 0.454 RESID 109 (R): H 7.118 7.118 7.682 -0.564 RESID 110 (Y): N 116.060 116.060 117.935 -1.875 RESID 110 (Y): HA 5.265 5.265 5.154 0.111 RESID 110 (Y): CA 54.188 54.188 54.211 -0.023 RESID 110 (Y): CB 38.484 38.484 38.330 0.154 RESID 110 (Y): H 8.707 8.707 8.190 0.517 RESID 111 (P): HA 4.388 4.388 4.675 -0.287 RESID 111 (P): CA 64.847 64.847 64.367 0.480 RESID 111 (P): CB 31.381 31.381 32.132 -0.751 RESID 112 (H): N 115.542 115.542 113.393 2.149 RESID 112 (H): HA 4.482 4.482 4.533 -0.051 RESID 112 (H): CA 58.498 58.498 56.904 1.594 RESID 112 (H): CB 29.654 29.654 28.539 1.115 RESID 112 (H): H 8.196 8.196 8.409 -0.213 RESID 113 (L): N 120.583 120.583 120.114 0.469 RESID 113 (L): HA 4.165 4.165 4.293 -0.128 RESID 113 (L): CA 54.013 54.013 55.108 -1.095 RESID 113 (L): CB 41.669 41.669 41.625 0.044 RESID 113 (L): H 7.527 7.527 7.364 0.163 N HA C CA CB H RESID 60 (L): 0.648 0.066 ----- 0.164 -0.030 0.475 RESID 61 (A): 0.685 0.080 ----- -1.278 0.923 0.111 RESID 62 (A): 2.050 -0.245 ----- 1.123 -2.047 -0.360 RESID 63 (L): -0.128 -0.114 ----- -1.476 -1.121 -0.325 RESID 64 (H): 3.086 -0.438 ----- 0.976 -0.206 -0.348 RESID 65 (A): ----- -0.118 ----- 0.807 0.328 ----- RESID 66 (E): -3.480 0.108 ----- -0.317 0.092 -0.245 RESID 68 (P): ----- -0.069 ----- -0.363 0.380 ----- RESID 69 (L): -1.224 -0.039 ----- -1.241 -0.588 0.486 RESID 70 (A): -0.656 -0.800 ----- 0.195 -0.736 -0.312 RESID 71 (G): -3.770 ----- ----- 0.163 ----- 0.064 RESID 72 (L): -1.607 -0.164 ----- 0.429 -1.590 0.102 RESID 73 (P): ----- 0.094 ----- -1.315 -0.716 ----- RESID 74 (V): 1.006 -0.269 ----- 1.631 -0.690 -0.408 RESID 75 (T): -3.649 0.344 ----- 0.538 -58.650 0.467 RESID 76 (R): ----- -0.154 ----- ----- ----- -0.403 RESID 77 (S): -0.483 -0.088 ----- -0.795 -0.334 0.167 RESID 78 (D): -1.678 0.043 ----- 0.927 2.983 -0.350 RESID 79 (A): -2.332 -0.229 ----- -0.341 1.282 -0.391 RESID 80 (R): -3.384 -0.397 ----- 2.035 -0.115 -0.306 RESID 81 (V): -0.577 -0.156 ----- 0.388 0.126 -0.705 RESID 82 (L): -2.427 0.053 ----- -0.294 -0.093 -0.823 RESID 83 (I): 0.965 -0.140 ----- 0.168 0.524 0.178 RESID 84 (F): 2.440 -0.103 ----- 0.253 0.044 -0.206 RESID 85 (N): 0.217 0.200 ----- -0.761 -0.728 0.180 RESID 86 (E): -0.712 0.101 ----- -0.261 0.540 -0.141 RESID 87 (W): 0.619 -0.103 ----- 0.021 -1.384 -0.454 RESID 88 (E): -1.702 0.029 ----- 0.488 0.619 0.000 RESID 89 (E): -3.633 0.113 ----- -1.065 0.135 -0.642 RESID 90 (R): 2.228 0.032 ----- -0.248 0.942 0.182 RESID 91 (K): 0.655 -0.075 ----- -1.299 -0.757 0.522 RESID 92 (K): -1.132 -0.238 ----- 0.577 0.151 -0.719 RESID 93 (S): -3.060 0.180 ----- -2.144 0.020 -0.435 RESID 94 (D): 0.734 -0.174 ----- -1.351 -1.720 -0.816 RESID 95 (P): ----- ----- ----- 0.275 -0.686 ----- RESID 96 (W): 0.746 -0.037 ----- 1.366 0.448 -0.292 RESID 97 (L): 2.179 0.965 ----- 1.973 0.550 0.513 RESID 98 (R): 3.839 0.094 ----- 0.546 0.360 0.615 RESID 99 (L): 1.584 -0.617 ----- -0.519 -1.238 -0.017 RESID 100 (D): -2.112 -0.268 ----- -1.074 -0.914 -0.607 RESID 101 (M): 0.335 -0.241 ----- -1.485 -2.339 0.514 RESID 102 (S): 0.498 -0.573 ----- 2.108 -0.914 -0.246 RESID 103 (D): -0.563 -0.229 ----- 0.012 -1.650 -0.052 RESID 104 (K): -2.828 -0.339 ----- 0.775 -0.069 -0.252 RESID 105 (A): -0.314 -0.235 ----- 0.228 -0.409 -0.339 RESID 106 (I): -0.439 -0.418 ----- 1.443 -0.218 0.105 RESID 107 (F): -1.364 -0.341 ----- -1.408 -0.522 0.104 RESID 108 (R): -2.797 -0.120 ----- -0.356 -0.024 -0.719 RESID 109 (R): -0.554 -0.124 ----- -0.781 0.454 -0.564 RESID 110 (Y): -1.875 0.111 ----- -0.023 0.154 0.517 RESID 111 (P): ----- -0.287 ----- 0.480 -0.751 ----- RESID 112 (H): 2.149 -0.051 ----- 1.594 1.115 -0.213 RESID 113 (L): 0.469 -0.128 ----- -1.095 0.044 0.163 DATA CS_STAT_INFO N RMS: 1.941 ppm Count: 48 Average Difference: 0.438 +/- 1.911 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 56 Average Difference: 0.083 +/- 0.289 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: 1.006 ppm Count: 53 Average Difference: -0.011 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 8.186 ppm Count: 52 Average Difference: 1.332 +/- 8.156 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 49 Average Difference: 0.129 +/- 0.396 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 124.160 -0.850 RESID 59 (A): HA 4.232 4.232 4.296 -0.064 RESID 59 (A): CA 52.274 52.274 53.117 -0.843 RESID 59 (A): CB 19.623 19.623 18.657 0.966 RESID 59 (A): H 7.894 7.894 7.940 -0.046 RESID 60 (L): N 120.936 120.936 119.183 1.753 RESID 60 (L): HA 4.364 4.364 4.225 0.139 RESID 60 (L): CA 54.130 54.130 55.712 -1.583 RESID 60 (L): CB 43.209 43.209 41.979 1.230 RESID 60 (L): H 8.046 8.046 7.656 0.390 RESID 61 (A): N 125.460 125.460 120.644 4.816 RESID 61 (A): HA 4.364 4.364 4.495 -0.131 RESID 61 (A): CA 51.176 51.176 51.235 -0.059 RESID 61 (A): CB 20.172 20.172 20.507 -0.335 RESID 61 (A): H 8.338 8.338 7.290 1.048 RESID 62 (A): N 127.765 127.765 124.142 3.623 RESID 62 (A): HA 4.394 4.394 4.756 -0.362 RESID 62 (A): CA 51.888 51.888 50.714 1.174 RESID 62 (A): CB 18.806 18.806 21.002 -2.196 RESID 62 (A): H 8.487 8.487 8.819 -0.332 RESID 63 (L): N 120.199 120.199 120.489 -0.290 RESID 63 (L): HA 4.828 4.828 4.922 -0.094 RESID 63 (L): CA 51.852 51.852 52.960 -1.108 RESID 63 (L): CB 44.081 44.081 45.816 -1.735 RESID 63 (L): H 7.927 7.927 8.270 -0.343 RESID 64 (H): N 122.277 122.277 119.614 2.663 RESID 64 (H): HA 4.114 4.114 4.561 -0.447 RESID 64 (H): CA 58.038 58.038 57.004 1.034 RESID 64 (H): CB 31.228 31.228 31.136 0.092 RESID 64 (H): H 8.477 8.477 8.803 -0.326 RESID 65 (A): HA 4.339 4.339 4.379 -0.040 RESID 65 (A): CA 53.281 53.281 52.795 0.486 RESID 65 (A): CB 20.276 20.276 19.773 0.502 RESID 66 (E): N 113.868 113.868 116.433 -2.565 RESID 66 (E): HA 4.619 4.619 4.483 0.136 RESID 66 (E): CA 54.727 54.727 54.895 -0.168 RESID 66 (E): CB 32.894 32.894 31.874 1.020 RESID 66 (E): H 7.759 7.759 8.009 -0.250 RESID 68 (P): HA 4.219 4.219 4.245 -0.026 RESID 68 (P): CA 64.664 64.664 65.071 -0.407 RESID 68 (P): CB 32.066 32.066 31.739 0.327 RESID 69 (L): N 117.262 117.262 117.360 -0.098 RESID 69 (L): HA 4.182 4.182 4.417 -0.235 RESID 69 (L): CA 52.430 52.430 53.162 -0.732 RESID 69 (L): CB 40.907 40.907 40.937 -0.030 RESID 69 (L): H 8.439 8.439 7.914 0.525 RESID 70 (A): N 120.426 120.426 121.617 -1.191 RESID 70 (A): HA 3.411 3.411 4.118 -0.707 RESID 70 (A): CA 53.685 53.685 53.466 0.219 RESID 70 (A): CB 17.914 17.914 18.662 -0.748 RESID 70 (A): H 7.113 7.113 7.591 -0.478 RESID 71 (G): N 108.911 108.911 112.064 -3.153 RESID 71 (G): CA 45.215 45.215 45.024 0.191 RESID 71 (G): H 8.856 8.856 8.885 -0.029 RESID 72 (L): N 120.000 120.000 121.737 -1.737 RESID 72 (L): HA 4.769 4.769 4.936 -0.167 RESID 72 (L): CA 51.972 51.972 51.577 0.395 RESID 72 (L): CB 41.255 41.255 42.741 -1.486 RESID 72 (L): H 8.136 8.136 8.038 0.098 RESID 73 (P): HA 4.739 4.739 4.625 0.114 RESID 73 (P): CA 61.456 61.456 62.893 -1.437 RESID 73 (P): CB 31.245 31.245 31.997 -0.752 RESID 74 (V): N 121.723 121.723 119.851 1.872 RESID 74 (V): HA 3.446 3.446 3.888 -0.442 RESID 74 (V): CA 65.744 65.744 63.899 1.845 RESID 74 (V): CB 31.236 31.236 31.964 -0.728 RESID 74 (V): H 7.710 7.710 8.140 -0.430 RESID 75 (T): N 108.893 108.893 109.396 -0.503 RESID 75 (T): HA 4.937 4.937 4.637 0.300 RESID 75 (T): CA 59.892 59.892 59.677 0.215 RESID 75 (T): CB 12.018 12.018 71.798 -59.780 RESID 75 (T): H 8.710 8.710 7.911 0.799 RESID 76 (R): HA 3.873 3.873 4.029 -0.156 RESID 76 (R): H 8.447 8.447 8.813 -0.366 RESID 77 (S): N 114.482 114.482 116.828 -2.346 RESID 77 (S): HA 4.061 4.061 4.213 -0.152 RESID 77 (S): CA 60.467 60.467 61.284 -0.817 RESID 77 (S): CB 62.449 62.449 62.817 -0.368 RESID 77 (S): H 8.105 8.105 7.815 0.290 RESID 78 (D): N 120.538 120.538 122.676 -2.138 RESID 78 (D): HA 4.333 4.333 4.356 -0.023 RESID 78 (D): CA 58.020 58.020 57.232 0.788 RESID 78 (D): CB 43.252 43.252 40.363 2.889 RESID 78 (D): H 7.300 7.300 8.085 -0.785 RESID 79 (A): N 120.614 120.614 122.882 -2.268 RESID 79 (A): HA 3.672 3.672 3.861 -0.189 RESID 79 (A): CA 54.886 54.886 55.233 -0.347 RESID 79 (A): CB 19.628 19.628 18.268 1.360 RESID 79 (A): H 7.767 7.767 8.321 -0.554 RESID 80 (R): N 116.203 116.203 119.152 -2.949 RESID 80 (R): HA 3.732 3.732 4.025 -0.293 RESID 80 (R): CA 61.441 61.441 59.511 1.930 RESID 80 (R): CB 30.266 30.266 30.386 -0.120 RESID 80 (R): H 7.981 7.981 8.083 -0.102 RESID 81 (V): N 119.192 119.192 119.765 -0.573 RESID 81 (V): HA 3.582 3.582 3.936 -0.354 RESID 81 (V): CA 66.909 66.909 66.697 0.212 RESID 81 (V): CB 31.668 31.668 31.760 -0.092 RESID 81 (V): H 7.338 7.338 8.091 -0.753 RESID 82 (L): N 118.722 118.722 121.753 -3.031 RESID 82 (L): HA 4.044 4.044 3.933 0.111 RESID 82 (L): CA 58.356 58.356 58.739 -0.383 RESID 82 (L): CB 41.627 41.627 41.651 -0.024 RESID 82 (L): H 7.599 7.599 8.405 -0.806 RESID 83 (I): N 120.893 120.893 119.741 1.152 RESID 83 (I): HA 3.642 3.642 3.718 -0.076 RESID 83 (I): CA 65.669 65.669 65.738 -0.069 RESID 83 (I): CB 38.579 38.579 37.905 0.674 RESID 83 (I): H 8.546 8.546 8.461 0.085 RESID 84 (F): N 123.343 123.343 120.275 3.068 RESID 84 (F): HA 4.084 4.084 4.121 -0.037 RESID 84 (F): CA 62.593 62.593 60.605 1.988 RESID 84 (F): CB 39.211 39.211 38.859 0.352 RESID 84 (F): H 8.622 8.622 8.591 0.031 RESID 85 (N): N 118.037 118.037 118.354 -0.317 RESID 85 (N): HA 4.426 4.426 4.007 0.419 RESID 85 (N): CA 56.045 56.045 56.963 -0.918 RESID 85 (N): CB 37.785 37.785 38.511 -0.726 RESID 85 (N): H 8.834 8.834 8.644 0.190 RESID 86 (E): N 121.098 121.098 121.567 -0.469 RESID 86 (E): HA 4.052 4.052 3.974 0.078 RESID 86 (E): CA 59.328 59.328 59.645 -0.318 RESID 86 (E): CB 30.253 30.253 29.574 0.679 RESID 86 (E): H 8.105 8.105 8.216 -0.111 RESID 87 (W): N 122.584 122.584 121.889 0.695 RESID 87 (W): HA 4.006 4.006 4.196 -0.190 RESID 87 (W): CA 61.545 61.545 61.681 -0.136 RESID 87 (W): CB 27.943 27.943 29.488 -1.545 RESID 87 (W): H 8.099 8.099 8.609 -0.510 RESID 88 (E): N 117.357 117.357 118.626 -1.269 RESID 88 (E): HA 2.919 2.919 3.398 -0.479 RESID 88 (E): CA 59.804 59.804 59.458 0.346 RESID 88 (E): CB 29.546 29.546 28.853 0.693 RESID 88 (E): H 8.440 8.440 8.412 0.028 RESID 89 (E): N 116.109 116.109 118.966 -2.857 RESID 89 (E): HA 3.995 3.995 3.955 0.040 RESID 89 (E): CA 58.329 58.329 59.047 -0.718 RESID 89 (E): CB 29.649 29.649 29.271 0.378 RESID 89 (E): H 7.244 7.244 7.985 -0.741 RESID 90 (R): N 120.512 120.512 118.935 1.577 RESID 90 (R): HA 3.920 3.920 4.007 -0.087 RESID 90 (R): CA 58.683 58.683 58.783 -0.100 RESID 90 (R): CB 30.659 30.659 29.794 0.865 RESID 90 (R): H 8.368 8.368 8.263 0.105 RESID 91 (K): N 120.024 120.024 119.212 0.812 RESID 91 (K): HA 3.964 3.964 3.972 -0.008 RESID 91 (K): CA 57.278 57.278 58.694 -1.416 RESID 91 (K): CB 30.582 30.582 31.321 -0.739 RESID 91 (K): H 8.491 8.491 8.005 0.486 RESID 92 (K): N 118.192 118.192 119.686 -1.494 RESID 92 (K): HA 3.796 3.796 4.056 -0.260 RESID 92 (K): CA 58.976 58.976 58.642 0.334 RESID 92 (K): CB 32.188 32.188 32.300 -0.112 RESID 92 (K): H 6.933 6.933 7.786 -0.853 RESID 93 (S): N 110.447 110.447 112.231 -1.784 RESID 93 (S): HA 4.484 4.484 4.434 0.050 RESID 93 (S): CA 58.386 58.386 59.447 -1.061 RESID 93 (S): CB 64.173 64.173 64.628 -0.455 RESID 93 (S): H 7.282 7.282 7.794 -0.512 RESID 94 (D): N 120.163 120.163 122.056 -1.893 RESID 94 (D): HA 4.872 4.872 5.069 -0.197 RESID 94 (D): CA 51.157 51.157 52.723 -1.566 RESID 94 (D): CB 41.256 41.256 43.410 -2.154 RESID 94 (D): H 7.303 7.303 8.341 -1.038 RESID 95 (P): CA 63.871 63.871 63.552 0.319 RESID 95 (P): CB 31.497 31.497 32.254 -0.757 RESID 96 (W): N 117.486 117.486 117.331 0.155 RESID 96 (W): HA 4.637 4.637 4.592 0.045 RESID 96 (W): CA 56.061 56.061 55.059 1.002 RESID 96 (W): CB 28.605 28.605 28.614 -0.009 RESID 96 (W): H 7.484 7.484 7.910 -0.426 RESID 97 (L): N 123.510 123.510 122.241 1.269 RESID 97 (L): HA 4.098 4.098 3.076 1.022 RESID 97 (L): CA 56.024 56.024 54.285 1.739 RESID 97 (L): CB 42.893 42.893 42.578 0.315 RESID 97 (L): H 7.137 7.137 6.929 0.208 RESID 98 (R): N 129.724 129.724 125.150 4.574 RESID 98 (R): HA 4.486 4.486 4.545 -0.059 RESID 98 (R): CA 55.622 55.622 54.974 0.648 RESID 98 (R): CB 31.229 31.229 31.292 -0.063 RESID 98 (R): H 8.825 8.825 8.233 0.592 RESID 99 (L): N 127.814 127.814 122.795 5.019 RESID 99 (L): HA 3.586 3.586 4.301 -0.715 RESID 99 (L): CA 54.352 54.352 54.157 0.195 RESID 99 (L): CB 40.485 40.485 41.834 -1.349 RESID 99 (L): H 8.236 8.236 8.133 0.103 RESID 100 (D): N 126.633 126.633 128.530 -1.897 RESID 100 (D): HA 4.646 4.646 4.941 -0.295 RESID 100 (D): CA 52.894 52.894 54.111 -1.216 RESID 100 (D): CB 41.224 41.224 42.827 -1.603 RESID 100 (D): H 8.018 8.018 8.715 -0.697 RESID 101 (M): N 122.473 122.473 119.781 2.692 RESID 101 (M): HA 4.481 4.481 4.683 -0.202 RESID 101 (M): CA 53.398 53.398 54.333 -0.935 RESID 101 (M): CB 33.296 33.296 33.000 0.296 RESID 101 (M): H 8.639 8.639 8.162 0.477 RESID 102 (S): N 116.243 116.243 115.794 0.449 RESID 102 (S): HA 4.114 4.114 4.291 -0.177 RESID 102 (S): CA 58.709 58.709 58.255 0.454 RESID 102 (S): CB 64.701 64.701 64.770 -0.069 RESID 102 (S): H 8.096 8.096 7.636 0.460 RESID 103 (D): N 121.639 121.639 124.039 -2.400 RESID 103 (D): HA 3.724 3.724 3.955 -0.231 RESID 103 (D): CA 57.296 57.296 58.008 -0.712 RESID 103 (D): CB 38.720 38.720 40.572 -1.852 RESID 103 (D): H 8.669 8.669 8.591 0.078 RESID 104 (K): N 116.276 116.276 119.619 -3.343 RESID 104 (K): HA 3.678 3.678 3.925 -0.247 RESID 104 (K): CA 59.833 59.833 59.602 0.231 RESID 104 (K): CB 32.090 32.090 32.266 -0.176 RESID 104 (K): H 7.775 7.775 8.284 -0.509 RESID 105 (A): N 122.257 122.257 121.575 0.682 RESID 105 (A): HA 3.873 3.873 4.066 -0.193 RESID 105 (A): CA 55.008 55.008 54.799 0.209 RESID 105 (A): CB 17.741 17.741 18.138 -0.397 RESID 105 (A): H 7.266 7.266 7.432 -0.166 RESID 106 (I): N 119.452 119.452 120.007 -0.555 RESID 106 (I): HA 3.419 3.419 3.751 -0.332 RESID 106 (I): CA 65.971 65.971 64.705 1.266 RESID 106 (I): CB 37.430 37.430 37.529 -0.099 RESID 106 (I): H 7.974 7.974 7.780 0.194 RESID 107 (F): N 117.814 117.814 118.804 -0.990 RESID 107 (F): HA 4.368 4.368 4.664 -0.296 RESID 107 (F): CA 56.844 56.844 58.739 -1.895 RESID 107 (F): CB 37.150 37.150 37.657 -0.506 RESID 107 (F): H 8.434 8.434 7.980 0.454 RESID 108 (R): N 117.368 117.368 120.324 -2.956 RESID 108 (R): HA 3.994 3.994 4.129 -0.135 RESID 108 (R): CA 58.682 58.682 58.888 -0.206 RESID 108 (R): CB 30.287 30.287 30.299 -0.012 RESID 108 (R): H 7.474 7.474 8.328 -0.854 RESID 109 (R): N 117.440 117.440 116.907 0.533 RESID 109 (R): HA 3.900 3.900 3.940 -0.040 RESID 109 (R): CA 57.312 57.312 58.239 -0.927 RESID 109 (R): CB 31.626 31.626 30.900 0.726 RESID 109 (R): H 7.118 7.118 7.631 -0.513 RESID 110 (Y): N 116.060 116.060 116.601 -0.541 RESID 110 (Y): HA 5.265 5.265 5.158 0.107 RESID 110 (Y): CA 54.188 54.188 54.744 -0.556 RESID 110 (Y): CB 38.484 38.484 38.413 0.070 RESID 110 (Y): H 8.707 8.707 8.180 0.527 RESID 111 (P): HA 4.388 4.388 4.682 -0.294 RESID 111 (P): CA 64.847 64.847 64.289 0.558 RESID 111 (P): CB 31.381 31.381 32.224 -0.843 RESID 112 (H): N 115.542 115.542 114.480 1.062 RESID 112 (H): HA 4.482 4.482 4.497 -0.015 RESID 112 (H): CA 58.498 58.498 57.463 1.035 RESID 112 (H): CB 29.654 29.654 28.516 1.138 RESID 112 (H): H 8.196 8.196 8.328 -0.132 RESID 113 (L): N 120.583 120.583 119.614 0.969 RESID 113 (L): HA 4.165 4.165 4.278 -0.113 RESID 113 (L): CA 54.013 54.013 55.051 -1.038 RESID 113 (L): CB 41.669 41.669 42.129 -0.460 RESID 113 (L): H 7.527 7.527 7.320 0.207 N HA C CA CB H RESID 60 (L): 1.753 0.139 ----- -1.583 1.230 0.390 RESID 61 (A): 4.816 -0.131 ----- -0.059 -0.335 1.048 RESID 62 (A): 3.623 -0.362 ----- 1.174 -2.196 -0.332 RESID 63 (L): -0.290 -0.094 ----- -1.108 -1.735 -0.343 RESID 64 (H): 2.663 -0.447 ----- 1.034 0.092 -0.326 RESID 65 (A): ----- -0.040 ----- 0.486 0.502 ----- RESID 66 (E): -2.565 0.136 ----- -0.168 1.020 -0.250 RESID 68 (P): ----- -0.026 ----- -0.407 0.327 ----- RESID 69 (L): -0.098 -0.235 ----- -0.732 -0.030 0.525 RESID 70 (A): -1.191 -0.707 ----- 0.219 -0.748 -0.478 RESID 71 (G): -3.153 ----- ----- 0.191 ----- -0.029 RESID 72 (L): -1.737 -0.167 ----- 0.395 -1.486 0.098 RESID 73 (P): ----- 0.114 ----- -1.437 -0.752 ----- RESID 74 (V): 1.872 -0.442 ----- 1.845 -0.728 -0.430 RESID 75 (T): -0.503 0.300 ----- 0.215 -59.780 0.799 RESID 76 (R): ----- -0.156 ----- ----- ----- -0.366 RESID 77 (S): -2.346 -0.152 ----- -0.817 -0.368 0.290 RESID 78 (D): -2.138 -0.023 ----- 0.788 2.889 -0.785 RESID 79 (A): -2.268 -0.189 ----- -0.347 1.360 -0.554 RESID 80 (R): -2.949 -0.293 ----- 1.930 -0.120 -0.102 RESID 81 (V): -0.573 -0.354 ----- 0.212 -0.092 -0.753 RESID 82 (L): -3.031 0.111 ----- -0.383 -0.024 -0.806 RESID 83 (I): 1.152 -0.076 ----- -0.069 0.674 0.085 RESID 84 (F): 3.068 -0.037 ----- 1.988 0.352 0.031 RESID 85 (N): -0.317 0.419 ----- -0.918 -0.726 0.190 RESID 86 (E): -0.469 0.078 ----- -0.318 0.679 -0.111 RESID 87 (W): 0.695 -0.190 ----- -0.136 -1.545 -0.510 RESID 88 (E): -1.269 -0.479 ----- 0.346 0.693 0.028 RESID 89 (E): -2.857 0.040 ----- -0.718 0.378 -0.741 RESID 90 (R): 1.577 -0.087 ----- -0.100 0.865 0.105 RESID 91 (K): 0.812 -0.008 ----- -1.416 -0.739 0.486 RESID 92 (K): -1.494 -0.260 ----- 0.334 -0.112 -0.853 RESID 93 (S): -1.784 0.050 ----- -1.061 -0.455 -0.512 RESID 94 (D): -1.893 -0.197 ----- -1.566 -2.154 -1.038 RESID 95 (P): ----- ----- ----- 0.319 -0.757 ----- RESID 96 (W): 0.155 0.045 ----- 1.002 -0.009 -0.426 RESID 97 (L): 1.269 1.022 ----- 1.739 0.315 0.208 RESID 98 (R): 4.574 -0.059 ----- 0.648 -0.063 0.592 RESID 99 (L): 5.019 -0.715 ----- 0.195 -1.349 0.103 RESID 100 (D): -1.897 -0.295 ----- -1.216 -1.603 -0.697 RESID 101 (M): 2.692 -0.202 ----- -0.935 0.296 0.477 RESID 102 (S): 0.449 -0.177 ----- 0.454 -0.069 0.460 RESID 103 (D): -2.400 -0.231 ----- -0.712 -1.852 0.078 RESID 104 (K): -3.343 -0.247 ----- 0.231 -0.176 -0.509 RESID 105 (A): 0.682 -0.193 ----- 0.209 -0.397 -0.166 RESID 106 (I): -0.555 -0.332 ----- 1.266 -0.099 0.194 RESID 107 (F): -0.990 -0.296 ----- -1.895 -0.506 0.454 RESID 108 (R): -2.956 -0.135 ----- -0.206 -0.012 -0.854 RESID 109 (R): 0.533 -0.040 ----- -0.927 0.726 -0.513 RESID 110 (Y): -0.541 0.107 ----- -0.556 0.070 0.527 RESID 111 (P): ----- -0.294 ----- 0.558 -0.843 ----- RESID 112 (H): 1.062 -0.015 ----- 1.035 1.138 -0.132 RESID 113 (L): 0.969 -0.113 ----- -1.038 -0.460 0.207 DATA CS_STAT_INFO N RMS: 2.178 ppm Count: 48 Average Difference: 0.146 +/- 2.196 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 56 Average Difference: 0.082 +/- 0.298 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: 0.940 ppm Count: 53 Average Difference: 0.054 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 8.346 ppm Count: 52 Average Difference: 1.303 +/- 8.324 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 49 Average Difference: 0.108 +/- 0.486 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 123.465 -0.155 RESID 59 (A): HA 4.232 4.232 4.409 -0.177 RESID 59 (A): CA 52.274 52.274 52.194 0.080 RESID 59 (A): CB 19.623 19.623 17.448 2.175 RESID 59 (A): H 7.894 7.894 8.309 -0.415 RESID 60 (L): N 120.936 120.936 119.551 1.385 RESID 60 (L): HA 4.364 4.364 4.174 0.190 RESID 60 (L): CA 54.130 54.130 55.007 -0.877 RESID 60 (L): CB 43.209 43.209 42.007 1.202 RESID 60 (L): H 8.046 8.046 7.567 0.479 RESID 61 (A): N 125.460 125.460 120.687 4.773 RESID 61 (A): HA 4.364 4.364 4.297 0.067 RESID 61 (A): CA 51.176 51.176 51.735 -0.559 RESID 61 (A): CB 20.172 20.172 19.804 0.368 RESID 61 (A): H 8.338 8.338 7.560 0.778 RESID 62 (A): N 127.765 127.765 125.793 1.972 RESID 62 (A): HA 4.394 4.394 4.705 -0.311 RESID 62 (A): CA 51.888 51.888 50.812 1.076 RESID 62 (A): CB 18.806 18.806 21.560 -2.754 RESID 62 (A): H 8.487 8.487 8.858 -0.371 RESID 63 (L): N 120.199 120.199 120.568 -0.369 RESID 63 (L): HA 4.828 4.828 4.946 -0.118 RESID 63 (L): CA 51.852 51.852 52.994 -1.142 RESID 63 (L): CB 44.081 44.081 45.301 -1.220 RESID 63 (L): H 7.927 7.927 8.313 -0.386 RESID 64 (H): N 122.277 122.277 119.131 3.146 RESID 64 (H): HA 4.114 4.114 4.563 -0.449 RESID 64 (H): CA 58.038 58.038 57.020 1.018 RESID 64 (H): CB 31.228 31.228 31.459 -0.231 RESID 64 (H): H 8.477 8.477 8.821 -0.344 RESID 65 (A): HA 4.339 4.339 4.448 -0.109 RESID 65 (A): CA 53.281 53.281 52.516 0.765 RESID 65 (A): CB 20.276 20.276 19.922 0.354 RESID 66 (E): N 113.868 113.868 117.247 -3.379 RESID 66 (E): HA 4.619 4.619 4.510 0.109 RESID 66 (E): CA 54.727 54.727 55.033 -0.306 RESID 66 (E): CB 32.894 32.894 32.815 0.079 RESID 66 (E): H 7.759 7.759 8.001 -0.242 RESID 68 (P): HA 4.219 4.219 4.289 -0.070 RESID 68 (P): CA 64.664 64.664 65.029 -0.365 RESID 68 (P): CB 32.066 32.066 31.685 0.381 RESID 69 (L): N 117.262 117.262 118.481 -1.219 RESID 69 (L): HA 4.182 4.182 4.219 -0.037 RESID 69 (L): CA 52.430 52.430 53.669 -1.239 RESID 69 (L): CB 40.907 40.907 41.506 -0.599 RESID 69 (L): H 8.439 8.439 7.955 0.484 RESID 70 (A): N 120.426 120.426 121.096 -0.670 RESID 70 (A): HA 3.411 3.411 4.209 -0.798 RESID 70 (A): CA 53.685 53.685 53.496 0.189 RESID 70 (A): CB 17.914 17.914 18.657 -0.743 RESID 70 (A): H 7.113 7.113 7.428 -0.315 RESID 71 (G): N 108.911 108.911 112.664 -3.753 RESID 71 (G): CA 45.215 45.215 45.065 0.150 RESID 71 (G): H 8.856 8.856 8.799 0.057 RESID 72 (L): N 120.000 120.000 121.543 -1.543 RESID 72 (L): HA 4.769 4.769 4.917 -0.148 RESID 72 (L): CA 51.972 51.972 51.524 0.448 RESID 72 (L): CB 41.255 41.255 42.910 -1.655 RESID 72 (L): H 8.136 8.136 8.029 0.107 RESID 73 (P): HA 4.739 4.739 4.665 0.074 RESID 73 (P): CA 61.456 61.456 62.774 -1.318 RESID 73 (P): CB 31.245 31.245 31.967 -0.722 RESID 74 (V): N 121.723 121.723 120.821 0.902 RESID 74 (V): HA 3.446 3.446 3.773 -0.327 RESID 74 (V): CA 65.744 65.744 64.041 1.703 RESID 74 (V): CB 31.236 31.236 31.979 -0.743 RESID 74 (V): H 7.710 7.710 8.139 -0.429 RESID 75 (T): N 108.893 108.893 112.375 -3.482 RESID 75 (T): HA 4.937 4.937 4.592 0.345 RESID 75 (T): CA 59.892 59.892 59.546 0.346 RESID 75 (T): CB 12.018 12.018 70.928 -58.910 RESID 75 (T): H 8.710 8.710 8.303 0.407 RESID 76 (R): HA 3.873 3.873 4.094 -0.221 RESID 76 (R): H 8.447 8.447 8.884 -0.437 RESID 77 (S): N 114.482 114.482 115.731 -1.249 RESID 77 (S): HA 4.061 4.061 4.132 -0.071 RESID 77 (S): CA 60.467 60.467 61.364 -0.897 RESID 77 (S): CB 62.449 62.449 62.719 -0.270 RESID 77 (S): H 8.105 8.105 8.138 -0.033 RESID 78 (D): N 120.538 120.538 122.506 -1.968 RESID 78 (D): HA 4.333 4.333 4.413 -0.080 RESID 78 (D): CA 58.020 58.020 56.918 1.102 RESID 78 (D): CB 43.252 43.252 40.345 2.907 RESID 78 (D): H 7.300 7.300 7.659 -0.359 RESID 79 (A): N 120.614 120.614 123.168 -2.554 RESID 79 (A): HA 3.672 3.672 3.874 -0.202 RESID 79 (A): CA 54.886 54.886 55.205 -0.319 RESID 79 (A): CB 19.628 19.628 18.251 1.377 RESID 79 (A): H 7.767 7.767 8.149 -0.382 RESID 80 (R): N 116.203 116.203 119.197 -2.994 RESID 80 (R): HA 3.732 3.732 4.073 -0.341 RESID 80 (R): CA 61.441 61.441 59.154 2.287 RESID 80 (R): CB 30.266 30.266 30.126 0.140 RESID 80 (R): H 7.981 7.981 8.386 -0.405 RESID 81 (V): N 119.192 119.192 119.889 -0.697 RESID 81 (V): HA 3.582 3.582 3.907 -0.325 RESID 81 (V): CA 66.909 66.909 66.879 0.029 RESID 81 (V): CB 31.668 31.668 31.656 0.012 RESID 81 (V): H 7.338 7.338 8.057 -0.719 RESID 82 (L): N 118.722 118.722 121.161 -2.439 RESID 82 (L): HA 4.044 4.044 3.935 0.109 RESID 82 (L): CA 58.356 58.356 58.694 -0.338 RESID 82 (L): CB 41.627 41.627 41.627 -0.000 RESID 82 (L): H 7.599 7.599 8.435 -0.836 RESID 83 (I): N 120.893 120.893 119.244 1.649 RESID 83 (I): HA 3.642 3.642 3.698 -0.056 RESID 83 (I): CA 65.669 65.669 65.566 0.103 RESID 83 (I): CB 38.579 38.579 37.910 0.669 RESID 83 (I): H 8.546 8.546 8.354 0.192 RESID 84 (F): N 123.343 123.343 120.701 2.642 RESID 84 (F): HA 4.084 4.084 4.083 0.001 RESID 84 (F): CA 62.593 62.593 59.699 2.894 RESID 84 (F): CB 39.211 39.211 38.449 0.762 RESID 84 (F): H 8.622 8.622 8.594 0.028 RESID 85 (N): N 118.037 118.037 118.265 -0.228 RESID 85 (N): HA 4.426 4.426 4.337 0.089 RESID 85 (N): CA 56.045 56.045 56.370 -0.325 RESID 85 (N): CB 37.785 37.785 38.664 -0.879 RESID 85 (N): H 8.834 8.834 8.665 0.169 RESID 86 (E): N 121.098 121.098 121.580 -0.482 RESID 86 (E): HA 4.052 4.052 3.970 0.082 RESID 86 (E): CA 59.328 59.328 59.709 -0.381 RESID 86 (E): CB 30.253 30.253 29.698 0.555 RESID 86 (E): H 8.105 8.105 8.322 -0.217 RESID 87 (W): N 122.584 122.584 122.040 0.544 RESID 87 (W): HA 4.006 4.006 4.212 -0.206 RESID 87 (W): CA 61.545 61.545 61.857 -0.312 RESID 87 (W): CB 27.943 27.943 29.489 -1.546 RESID 87 (W): H 8.099 8.099 8.684 -0.585 RESID 88 (E): N 117.357 117.357 119.750 -2.393 RESID 88 (E): HA 2.919 2.919 3.361 -0.442 RESID 88 (E): CA 59.804 59.804 59.965 -0.161 RESID 88 (E): CB 29.546 29.546 29.640 -0.094 RESID 88 (E): H 8.440 8.440 8.821 -0.381 RESID 89 (E): N 116.109 116.109 119.132 -3.023 RESID 89 (E): HA 3.995 3.995 3.957 0.038 RESID 89 (E): CA 58.329 58.329 59.348 -1.019 RESID 89 (E): CB 29.649 29.649 29.493 0.156 RESID 89 (E): H 7.244 7.244 8.197 -0.953 RESID 90 (R): N 120.512 120.512 118.753 1.759 RESID 90 (R): HA 3.920 3.920 3.957 -0.037 RESID 90 (R): CA 58.683 58.683 58.735 -0.052 RESID 90 (R): CB 30.659 30.659 29.640 1.019 RESID 90 (R): H 8.368 8.368 8.140 0.228 RESID 91 (K): N 120.024 120.024 119.858 0.166 RESID 91 (K): HA 3.964 3.964 4.054 -0.090 RESID 91 (K): CA 57.278 57.278 58.718 -1.440 RESID 91 (K): CB 30.582 30.582 31.319 -0.737 RESID 91 (K): H 8.491 8.491 8.043 0.448 RESID 92 (K): N 118.192 118.192 118.505 -0.313 RESID 92 (K): HA 3.796 3.796 4.018 -0.222 RESID 92 (K): CA 58.976 58.976 58.675 0.301 RESID 92 (K): CB 32.188 32.188 32.237 -0.049 RESID 92 (K): H 6.933 6.933 7.911 -0.978 RESID 93 (S): N 110.447 110.447 113.624 -3.177 RESID 93 (S): HA 4.484 4.484 4.333 0.151 RESID 93 (S): CA 58.386 58.386 60.295 -1.909 RESID 93 (S): CB 64.173 64.173 64.182 -0.009 RESID 93 (S): H 7.282 7.282 7.697 -0.415 RESID 94 (D): N 120.163 120.163 119.645 0.518 RESID 94 (D): HA 4.872 4.872 5.059 -0.187 RESID 94 (D): CA 51.157 51.157 52.728 -1.571 RESID 94 (D): CB 41.256 41.256 43.119 -1.863 RESID 94 (D): H 7.303 7.303 8.204 -0.901 RESID 95 (P): CA 63.871 63.871 63.965 -0.094 RESID 95 (P): CB 31.497 31.497 32.385 -0.888 RESID 96 (W): N 117.486 117.486 117.705 -0.219 RESID 96 (W): HA 4.637 4.637 4.648 -0.011 RESID 96 (W): CA 56.061 56.061 55.374 0.687 RESID 96 (W): CB 28.605 28.605 28.294 0.311 RESID 96 (W): H 7.484 7.484 8.010 -0.526 RESID 97 (L): N 123.510 123.510 121.380 2.130 RESID 97 (L): HA 4.098 4.098 3.342 0.756 RESID 97 (L): CA 56.024 56.024 54.416 1.608 RESID 97 (L): CB 42.893 42.893 42.374 0.519 RESID 97 (L): H 7.137 7.137 6.922 0.215 RESID 98 (R): N 129.724 129.724 125.153 4.571 RESID 98 (R): HA 4.486 4.486 4.614 -0.128 RESID 98 (R): CA 55.622 55.622 54.794 0.828 RESID 98 (R): CB 31.229 31.229 32.142 -0.913 RESID 98 (R): H 8.825 8.825 8.310 0.515 RESID 99 (L): N 127.814 127.814 124.950 2.864 RESID 99 (L): HA 3.586 3.586 4.088 -0.502 RESID 99 (L): CA 54.352 54.352 54.274 0.078 RESID 99 (L): CB 40.485 40.485 41.374 -0.889 RESID 99 (L): H 8.236 8.236 7.992 0.244 RESID 100 (D): N 126.633 126.633 126.729 -0.096 RESID 100 (D): HA 4.646 4.646 4.789 -0.143 RESID 100 (D): CA 52.894 52.894 53.760 -0.866 RESID 100 (D): CB 41.224 41.224 43.020 -1.796 RESID 100 (D): H 8.018 8.018 8.434 -0.416 RESID 101 (M): N 122.473 122.473 119.597 2.876 RESID 101 (M): HA 4.481 4.481 4.611 -0.130 RESID 101 (M): CA 53.398 53.398 54.321 -0.923 RESID 101 (M): CB 33.296 33.296 33.149 0.147 RESID 101 (M): H 8.639 8.639 7.823 0.816 RESID 102 (S): N 116.243 116.243 118.583 -2.340 RESID 102 (S): HA 4.114 4.114 4.409 -0.295 RESID 102 (S): CA 58.709 58.709 57.584 1.125 RESID 102 (S): CB 64.701 64.701 64.225 0.476 RESID 102 (S): H 8.096 8.096 7.958 0.138 RESID 103 (D): N 121.639 121.639 122.907 -1.268 RESID 103 (D): HA 3.724 3.724 3.841 -0.117 RESID 103 (D): CA 57.296 57.296 57.116 0.180 RESID 103 (D): CB 38.720 38.720 40.015 -1.295 RESID 103 (D): H 8.669 8.669 8.719 -0.050 RESID 104 (K): N 116.276 116.276 118.978 -2.702 RESID 104 (K): HA 3.678 3.678 4.028 -0.350 RESID 104 (K): CA 59.833 59.833 58.818 1.015 RESID 104 (K): CB 32.090 32.090 32.064 0.026 RESID 104 (K): H 7.775 7.775 8.252 -0.477 RESID 105 (A): N 122.257 122.257 122.663 -0.406 RESID 105 (A): HA 3.873 3.873 4.069 -0.196 RESID 105 (A): CA 55.008 55.008 54.761 0.247 RESID 105 (A): CB 17.741 17.741 18.119 -0.378 RESID 105 (A): H 7.266 7.266 7.579 -0.313 RESID 106 (I): N 119.452 119.452 119.802 -0.350 RESID 106 (I): HA 3.419 3.419 3.804 -0.385 RESID 106 (I): CA 65.971 65.971 64.412 1.559 RESID 106 (I): CB 37.430 37.430 37.583 -0.153 RESID 106 (I): H 7.974 7.974 7.819 0.155 RESID 107 (F): N 117.814 117.814 118.780 -0.966 RESID 107 (F): HA 4.368 4.368 4.752 -0.384 RESID 107 (F): CA 56.844 56.844 58.164 -1.320 RESID 107 (F): CB 37.150 37.150 37.682 -0.532 RESID 107 (F): H 8.434 8.434 8.107 0.327 RESID 108 (R): N 117.368 117.368 120.264 -2.896 RESID 108 (R): HA 3.994 3.994 4.120 -0.126 RESID 108 (R): CA 58.682 58.682 58.816 -0.134 RESID 108 (R): CB 30.287 30.287 30.342 -0.055 RESID 108 (R): H 7.474 7.474 8.146 -0.672 RESID 109 (R): N 117.440 117.440 117.258 0.182 RESID 109 (R): HA 3.900 3.900 3.921 -0.021 RESID 109 (R): CA 57.312 57.312 57.737 -0.425 RESID 109 (R): CB 31.626 31.626 30.651 0.976 RESID 109 (R): H 7.118 7.118 7.710 -0.592 RESID 110 (Y): N 116.060 116.060 117.111 -1.051 RESID 110 (Y): HA 5.265 5.265 5.107 0.158 RESID 110 (Y): CA 54.188 54.188 54.657 -0.469 RESID 110 (Y): CB 38.484 38.484 38.440 0.044 RESID 110 (Y): H 8.707 8.707 8.071 0.636 RESID 111 (P): HA 4.388 4.388 4.670 -0.282 RESID 111 (P): CA 64.847 64.847 64.370 0.477 RESID 111 (P): CB 31.381 31.381 32.149 -0.768 RESID 112 (H): N 115.542 115.542 115.151 0.391 RESID 112 (H): HA 4.482 4.482 4.512 -0.030 RESID 112 (H): CA 58.498 58.498 57.267 1.231 RESID 112 (H): CB 29.654 29.654 28.382 1.272 RESID 112 (H): H 8.196 8.196 8.402 -0.206 RESID 113 (L): N 120.583 120.583 119.617 0.966 RESID 113 (L): HA 4.165 4.165 4.336 -0.171 RESID 113 (L): CA 54.013 54.013 55.224 -1.211 RESID 113 (L): CB 41.669 41.669 41.480 0.189 RESID 113 (L): H 7.527 7.527 7.761 -0.234 N HA C CA CB H RESID 60 (L): 1.385 0.190 ----- -0.877 1.202 0.479 RESID 61 (A): 4.773 0.067 ----- -0.559 0.368 0.778 RESID 62 (A): 1.972 -0.311 ----- 1.076 -2.754 -0.371 RESID 63 (L): -0.369 -0.118 ----- -1.142 -1.220 -0.386 RESID 64 (H): 3.146 -0.449 ----- 1.018 -0.231 -0.344 RESID 65 (A): ----- -0.109 ----- 0.765 0.354 ----- RESID 66 (E): -3.379 0.109 ----- -0.306 0.079 -0.242 RESID 68 (P): ----- -0.070 ----- -0.365 0.381 ----- RESID 69 (L): -1.219 -0.037 ----- -1.239 -0.599 0.484 RESID 70 (A): -0.670 -0.798 ----- 0.189 -0.743 -0.315 RESID 71 (G): -3.753 ----- ----- 0.150 ----- 0.057 RESID 72 (L): -1.543 -0.148 ----- 0.448 -1.655 0.107 RESID 73 (P): ----- 0.074 ----- -1.318 -0.722 ----- RESID 74 (V): 0.902 -0.327 ----- 1.703 -0.743 -0.429 RESID 75 (T): -3.482 0.345 ----- 0.346 -58.910 0.407 RESID 76 (R): ----- -0.221 ----- ----- ----- -0.437 RESID 77 (S): -1.249 -0.071 ----- -0.897 -0.270 -0.033 RESID 78 (D): -1.968 -0.080 ----- 1.102 2.907 -0.359 RESID 79 (A): -2.554 -0.202 ----- -0.319 1.377 -0.382 RESID 80 (R): -2.994 -0.341 ----- 2.287 0.140 -0.405 RESID 81 (V): -0.697 -0.325 ----- 0.029 0.012 -0.719 RESID 82 (L): -2.439 0.109 ----- -0.338 -0.000 -0.836 RESID 83 (I): 1.649 -0.056 ----- 0.103 0.669 0.192 RESID 84 (F): 2.642 0.001 ----- 2.894 0.762 0.028 RESID 85 (N): -0.228 0.089 ----- -0.325 -0.879 0.169 RESID 86 (E): -0.482 0.082 ----- -0.381 0.555 -0.217 RESID 87 (W): 0.544 -0.206 ----- -0.312 -1.546 -0.585 RESID 88 (E): -2.393 -0.442 ----- -0.161 -0.094 -0.381 RESID 89 (E): -3.023 0.038 ----- -1.019 0.156 -0.953 RESID 90 (R): 1.759 -0.037 ----- -0.052 1.019 0.228 RESID 91 (K): 0.166 -0.090 ----- -1.440 -0.737 0.448 RESID 92 (K): -0.313 -0.222 ----- 0.301 -0.049 -0.978 RESID 93 (S): -3.177 0.151 ----- -1.909 -0.009 -0.415 RESID 94 (D): 0.518 -0.187 ----- -1.571 -1.863 -0.901 RESID 95 (P): ----- ----- ----- -0.094 -0.888 ----- RESID 96 (W): -0.219 -0.011 ----- 0.687 0.311 -0.526 RESID 97 (L): 2.130 0.756 ----- 1.608 0.519 0.215 RESID 98 (R): 4.571 -0.128 ----- 0.828 -0.913 0.515 RESID 99 (L): 2.864 -0.502 ----- 0.078 -0.889 0.244 RESID 100 (D): -0.096 -0.143 ----- -0.866 -1.796 -0.416 RESID 101 (M): 2.876 -0.130 ----- -0.923 0.147 0.816 RESID 102 (S): -2.340 -0.295 ----- 1.125 0.476 0.138 RESID 103 (D): -1.268 -0.117 ----- 0.180 -1.295 -0.050 RESID 104 (K): -2.702 -0.350 ----- 1.015 0.026 -0.477 RESID 105 (A): -0.406 -0.196 ----- 0.247 -0.378 -0.313 RESID 106 (I): -0.350 -0.385 ----- 1.559 -0.153 0.155 RESID 107 (F): -0.966 -0.384 ----- -1.320 -0.532 0.327 RESID 108 (R): -2.896 -0.126 ----- -0.134 -0.055 -0.672 RESID 109 (R): 0.182 -0.021 ----- -0.425 0.976 -0.592 RESID 110 (Y): -1.051 0.158 ----- -0.469 0.044 0.636 RESID 111 (P): ----- -0.282 ----- 0.477 -0.768 ----- RESID 112 (H): 0.391 -0.030 ----- 1.231 1.272 -0.206 RESID 113 (L): 0.966 -0.171 ----- -1.211 0.189 -0.234 DATA CS_STAT_INFO N RMS: 2.120 ppm Count: 48 Average Difference: 0.311 +/- 2.119 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 56 Average Difference: 0.088 +/- 0.268 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: 1.000 ppm Count: 53 Average Difference: -0.029 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 8.230 ppm Count: 52 Average Difference: 1.242 +/- 8.216 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 49 Average Difference: 0.146 +/- 0.455 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 122.581 0.729 RESID 59 (A): HA 4.232 4.232 4.778 -0.546 RESID 59 (A): CA 52.274 52.274 52.100 0.174 RESID 59 (A): CB 19.623 19.623 20.819 -1.196 RESID 59 (A): H 7.894 7.894 7.703 0.191 RESID 60 (L): N 120.936 120.936 116.800 4.136 RESID 60 (L): HA 4.364 4.364 4.967 -0.603 RESID 60 (L): CA 54.130 54.130 54.163 -0.033 RESID 60 (L): CB 43.209 43.209 44.731 -1.522 RESID 60 (L): H 8.046 8.046 8.372 -0.326 RESID 61 (A): N 125.460 125.460 122.356 3.104 RESID 61 (A): HA 4.364 4.364 4.985 -0.621 RESID 61 (A): CA 51.176 51.176 51.781 -0.605 RESID 61 (A): CB 20.172 20.172 21.600 -1.428 RESID 61 (A): H 8.338 8.338 8.355 -0.017 RESID 62 (A): N 127.765 127.765 123.187 4.578 RESID 62 (A): HA 4.394 4.394 4.760 -0.366 RESID 62 (A): CA 51.888 51.888 50.724 1.165 RESID 62 (A): CB 18.806 18.806 20.815 -2.009 RESID 62 (A): H 8.487 8.487 9.086 -0.599 RESID 63 (L): N 120.199 120.199 119.783 0.416 RESID 63 (L): HA 4.828 4.828 4.993 -0.165 RESID 63 (L): CA 51.852 51.852 53.330 -1.478 RESID 63 (L): CB 44.081 44.081 45.781 -1.700 RESID 63 (L): H 7.927 7.927 8.217 -0.290 RESID 64 (H): N 122.277 122.277 119.471 2.806 RESID 64 (H): HA 4.114 4.114 4.568 -0.454 RESID 64 (H): CA 58.038 58.038 57.027 1.011 RESID 64 (H): CB 31.228 31.228 31.250 -0.022 RESID 64 (H): H 8.477 8.477 8.821 -0.344 RESID 65 (A): HA 4.339 4.339 4.414 -0.075 RESID 65 (A): CA 53.281 53.281 52.813 0.468 RESID 65 (A): CB 20.276 20.276 19.855 0.421 RESID 66 (E): N 113.868 113.868 116.624 -2.756 RESID 66 (E): HA 4.619 4.619 4.514 0.105 RESID 66 (E): CA 54.727 54.727 55.080 -0.353 RESID 66 (E): CB 32.894 32.894 32.864 0.030 RESID 66 (E): H 7.759 7.759 8.056 -0.297 RESID 68 (P): HA 4.219 4.219 4.243 -0.024 RESID 68 (P): CA 64.664 64.664 65.062 -0.398 RESID 68 (P): CB 32.066 32.066 31.738 0.328 RESID 69 (L): N 117.262 117.262 117.395 -0.133 RESID 69 (L): HA 4.182 4.182 4.386 -0.204 RESID 69 (L): CA 52.430 52.430 53.405 -0.975 RESID 69 (L): CB 40.907 40.907 41.227 -0.320 RESID 69 (L): H 8.439 8.439 7.880 0.559 RESID 70 (A): N 120.426 120.426 121.586 -1.160 RESID 70 (A): HA 3.411 3.411 4.110 -0.699 RESID 70 (A): CA 53.685 53.685 53.463 0.222 RESID 70 (A): CB 17.914 17.914 18.682 -0.768 RESID 70 (A): H 7.113 7.113 7.585 -0.472 RESID 71 (G): N 108.911 108.911 113.248 -4.337 RESID 71 (G): CA 45.215 45.215 45.015 0.200 RESID 71 (G): H 8.856 8.856 8.991 -0.135 RESID 72 (L): N 120.000 120.000 120.741 -0.741 RESID 72 (L): HA 4.769 4.769 4.994 -0.225 RESID 72 (L): CA 51.972 51.972 51.569 0.403 RESID 72 (L): CB 41.255 41.255 42.941 -1.686 RESID 72 (L): H 8.136 8.136 7.938 0.198 RESID 73 (P): HA 4.739 4.739 4.647 0.092 RESID 73 (P): CA 61.456 61.456 62.860 -1.404 RESID 73 (P): CB 31.245 31.245 31.984 -0.739 RESID 74 (V): N 121.723 121.723 119.825 1.898 RESID 74 (V): HA 3.446 3.446 3.912 -0.466 RESID 74 (V): CA 65.744 65.744 63.804 1.940 RESID 74 (V): CB 31.236 31.236 32.006 -0.770 RESID 74 (V): H 7.710 7.710 8.152 -0.442 RESID 75 (T): N 108.893 108.893 109.823 -0.930 RESID 75 (T): HA 4.937 4.937 4.644 0.293 RESID 75 (T): CA 59.892 59.892 59.645 0.247 RESID 75 (T): CB 12.018 12.018 71.897 -59.879 RESID 75 (T): H 8.710 8.710 8.048 0.662 RESID 76 (R): HA 3.873 3.873 4.064 -0.191 RESID 76 (R): H 8.447 8.447 8.810 -0.363 RESID 77 (S): N 114.482 114.482 116.133 -1.651 RESID 77 (S): HA 4.061 4.061 4.133 -0.072 RESID 77 (S): CA 60.467 60.467 61.457 -0.990 RESID 77 (S): CB 62.449 62.449 63.059 -0.610 RESID 77 (S): H 8.105 8.105 7.822 0.283 RESID 78 (D): N 120.538 120.538 122.439 -1.901 RESID 78 (D): HA 4.333 4.333 4.323 0.010 RESID 78 (D): CA 58.020 58.020 57.334 0.686 RESID 78 (D): CB 43.252 43.252 40.330 2.922 RESID 78 (D): H 7.300 7.300 8.079 -0.779 RESID 79 (A): N 120.614 120.614 122.644 -2.030 RESID 79 (A): HA 3.672 3.672 3.829 -0.157 RESID 79 (A): CA 54.886 54.886 55.135 -0.249 RESID 79 (A): CB 19.628 19.628 18.351 1.277 RESID 79 (A): H 7.767 7.767 8.250 -0.483 RESID 80 (R): N 116.203 116.203 119.047 -2.844 RESID 80 (R): HA 3.732 3.732 4.017 -0.285 RESID 80 (R): CA 61.441 61.441 59.469 1.972 RESID 80 (R): CB 30.266 30.266 30.256 0.010 RESID 80 (R): H 7.981 7.981 8.183 -0.202 RESID 81 (V): N 119.192 119.192 120.110 -0.918 RESID 81 (V): HA 3.582 3.582 3.979 -0.397 RESID 81 (V): CA 66.909 66.909 66.454 0.455 RESID 81 (V): CB 31.668 31.668 31.512 0.156 RESID 81 (V): H 7.338 7.338 8.256 -0.918 RESID 82 (L): N 118.722 118.722 121.449 -2.727 RESID 82 (L): HA 4.044 4.044 3.961 0.083 RESID 82 (L): CA 58.356 58.356 58.662 -0.306 RESID 82 (L): CB 41.627 41.627 41.688 -0.061 RESID 82 (L): H 7.599 7.599 8.396 -0.797 RESID 83 (I): N 120.893 120.893 120.135 0.758 RESID 83 (I): HA 3.642 3.642 3.791 -0.149 RESID 83 (I): CA 65.669 65.669 65.518 0.151 RESID 83 (I): CB 38.579 38.579 38.025 0.554 RESID 83 (I): H 8.546 8.546 8.439 0.107 RESID 84 (F): N 123.343 123.343 120.461 2.882 RESID 84 (F): HA 4.084 4.084 4.103 -0.019 RESID 84 (F): CA 62.593 62.593 60.392 2.201 RESID 84 (F): CB 39.211 39.211 38.769 0.442 RESID 84 (F): H 8.622 8.622 8.648 -0.026 RESID 85 (N): N 118.037 118.037 118.421 -0.384 RESID 85 (N): HA 4.426 4.426 3.994 0.432 RESID 85 (N): CA 56.045 56.045 56.683 -0.638 RESID 85 (N): CB 37.785 37.785 38.473 -0.688 RESID 85 (N): H 8.834 8.834 8.563 0.271 RESID 86 (E): N 121.098 121.098 121.788 -0.690 RESID 86 (E): HA 4.052 4.052 3.966 0.086 RESID 86 (E): CA 59.328 59.328 59.695 -0.367 RESID 86 (E): CB 30.253 30.253 29.561 0.692 RESID 86 (E): H 8.105 8.105 8.271 -0.166 RESID 87 (W): N 122.584 122.584 122.050 0.534 RESID 87 (W): HA 4.006 4.006 4.176 -0.170 RESID 87 (W): CA 61.545 61.545 61.843 -0.298 RESID 87 (W): CB 27.943 27.943 29.509 -1.566 RESID 87 (W): H 8.099 8.099 8.706 -0.607 RESID 88 (E): N 117.357 117.357 118.874 -1.517 RESID 88 (E): HA 2.919 2.919 3.408 -0.489 RESID 88 (E): CA 59.804 59.804 59.856 -0.052 RESID 88 (E): CB 29.546 29.546 29.190 0.356 RESID 88 (E): H 8.440 8.440 8.553 -0.113 RESID 89 (E): N 116.109 116.109 118.550 -2.441 RESID 89 (E): HA 3.995 3.995 3.870 0.125 RESID 89 (E): CA 58.329 58.329 59.125 -0.796 RESID 89 (E): CB 29.649 29.649 29.260 0.389 RESID 89 (E): H 7.244 7.244 7.933 -0.689 RESID 90 (R): N 120.512 120.512 118.703 1.809 RESID 90 (R): HA 3.920 3.920 3.920 0.000 RESID 90 (R): CA 58.683 58.683 58.885 -0.202 RESID 90 (R): CB 30.659 30.659 29.626 1.033 RESID 90 (R): H 8.368 8.368 8.367 0.001 RESID 91 (K): N 120.024 120.024 119.664 0.360 RESID 91 (K): HA 3.964 3.964 4.044 -0.080 RESID 91 (K): CA 57.278 57.278 58.649 -1.371 RESID 91 (K): CB 30.582 30.582 31.341 -0.759 RESID 91 (K): H 8.491 8.491 7.962 0.529 RESID 92 (K): N 118.192 118.192 117.192 1.000 RESID 92 (K): HA 3.796 3.796 3.980 -0.184 RESID 92 (K): CA 58.976 58.976 58.856 0.120 RESID 92 (K): CB 32.188 32.188 32.157 0.031 RESID 92 (K): H 6.933 6.933 7.801 -0.868 RESID 93 (S): N 110.447 110.447 112.760 -2.313 RESID 93 (S): HA 4.484 4.484 4.412 0.072 RESID 93 (S): CA 58.386 58.386 59.863 -1.477 RESID 93 (S): CB 64.173 64.173 64.298 -0.125 RESID 93 (S): H 7.282 7.282 7.668 -0.386 RESID 94 (D): N 120.163 120.163 119.632 0.531 RESID 94 (D): HA 4.872 4.872 5.078 -0.206 RESID 94 (D): CA 51.157 51.157 52.643 -1.486 RESID 94 (D): CB 41.256 41.256 43.104 -1.848 RESID 94 (D): H 7.303 7.303 8.179 -0.876 RESID 95 (P): CA 63.871 63.871 63.668 0.203 RESID 95 (P): CB 31.497 31.497 32.263 -0.766 RESID 96 (W): N 117.486 117.486 117.032 0.454 RESID 96 (W): HA 4.637 4.637 4.549 0.088 RESID 96 (W): CA 56.061 56.061 55.265 0.796 RESID 96 (W): CB 28.605 28.605 28.088 0.517 RESID 96 (W): H 7.484 7.484 7.835 -0.351 RESID 97 (L): N 123.510 123.510 120.681 2.829 RESID 97 (L): HA 4.098 4.098 3.194 0.904 RESID 97 (L): CA 56.024 56.024 54.596 1.428 RESID 97 (L): CB 42.893 42.893 42.720 0.173 RESID 97 (L): H 7.137 7.137 6.882 0.255 RESID 98 (R): N 129.724 129.724 124.705 5.019 RESID 98 (R): HA 4.486 4.486 4.692 -0.206 RESID 98 (R): CA 55.622 55.622 54.460 1.162 RESID 98 (R): CB 31.229 31.229 31.465 -0.236 RESID 98 (R): H 8.825 8.825 8.324 0.501 RESID 99 (L): N 127.814 127.814 123.266 4.548 RESID 99 (L): HA 3.586 3.586 4.340 -0.754 RESID 99 (L): CA 54.352 54.352 54.326 0.026 RESID 99 (L): CB 40.485 40.485 41.827 -1.342 RESID 99 (L): H 8.236 8.236 8.138 0.098 RESID 100 (D): N 126.633 126.633 128.787 -2.154 RESID 100 (D): HA 4.646 4.646 4.861 -0.215 RESID 100 (D): CA 52.894 52.894 54.234 -1.341 RESID 100 (D): CB 41.224 41.224 42.591 -1.367 RESID 100 (D): H 8.018 8.018 8.746 -0.728 RESID 101 (M): N 122.473 122.473 120.221 2.252 RESID 101 (M): HA 4.481 4.481 4.637 -0.156 RESID 101 (M): CA 53.398 53.398 54.853 -1.455 RESID 101 (M): CB 33.296 33.296 33.244 0.052 RESID 101 (M): H 8.639 8.639 8.034 0.605 RESID 102 (S): N 116.243 116.243 117.141 -0.898 RESID 102 (S): HA 4.114 4.114 4.301 -0.187 RESID 102 (S): CA 58.709 58.709 57.574 1.135 RESID 102 (S): CB 64.701 64.701 64.933 -0.232 RESID 102 (S): H 8.096 8.096 8.121 -0.025 RESID 103 (D): N 121.639 121.639 123.676 -2.037 RESID 103 (D): HA 3.724 3.724 3.885 -0.161 RESID 103 (D): CA 57.296 57.296 57.646 -0.350 RESID 103 (D): CB 38.720 38.720 40.486 -1.766 RESID 103 (D): H 8.669 8.669 8.810 -0.141 RESID 104 (K): N 116.276 116.276 119.249 -2.973 RESID 104 (K): HA 3.678 3.678 4.048 -0.370 RESID 104 (K): CA 59.833 59.833 59.087 0.746 RESID 104 (K): CB 32.090 32.090 32.302 -0.212 RESID 104 (K): H 7.775 7.775 7.702 0.073 RESID 105 (A): N 122.257 122.257 122.648 -0.391 RESID 105 (A): HA 3.873 3.873 4.086 -0.213 RESID 105 (A): CA 55.008 55.008 54.780 0.228 RESID 105 (A): CB 17.741 17.741 18.120 -0.379 RESID 105 (A): H 7.266 7.266 7.639 -0.373 RESID 106 (I): N 119.452 119.452 119.903 -0.451 RESID 106 (I): HA 3.419 3.419 3.817 -0.398 RESID 106 (I): CA 65.971 65.971 64.492 1.479 RESID 106 (I): CB 37.430 37.430 37.585 -0.155 RESID 106 (I): H 7.974 7.974 7.738 0.236 RESID 107 (F): N 117.814 117.814 118.669 -0.855 RESID 107 (F): HA 4.368 4.368 4.688 -0.320 RESID 107 (F): CA 56.844 56.844 58.618 -1.774 RESID 107 (F): CB 37.150 37.150 37.661 -0.511 RESID 107 (F): H 8.434 8.434 8.084 0.350 RESID 108 (R): N 117.368 117.368 120.263 -2.895 RESID 108 (R): HA 3.994 3.994 4.120 -0.126 RESID 108 (R): CA 58.682 58.682 58.888 -0.206 RESID 108 (R): CB 30.287 30.287 30.279 0.008 RESID 108 (R): H 7.474 7.474 8.191 -0.717 RESID 109 (R): N 117.440 117.440 117.066 0.374 RESID 109 (R): HA 3.900 3.900 3.924 -0.024 RESID 109 (R): CA 57.312 57.312 58.268 -0.956 RESID 109 (R): CB 31.626 31.626 30.812 0.814 RESID 109 (R): H 7.118 7.118 7.632 -0.514 RESID 110 (Y): N 116.060 116.060 116.311 -0.251 RESID 110 (Y): HA 5.265 5.265 5.184 0.081 RESID 110 (Y): CA 54.188 54.188 54.632 -0.444 RESID 110 (Y): CB 38.484 38.484 38.158 0.326 RESID 110 (Y): H 8.707 8.707 8.111 0.596 RESID 111 (P): HA 4.388 4.388 4.655 -0.267 RESID 111 (P): CA 64.847 64.847 64.408 0.439 RESID 111 (P): CB 31.381 31.381 32.027 -0.646 RESID 112 (H): N 115.542 115.542 115.186 0.356 RESID 112 (H): HA 4.482 4.482 4.500 -0.018 RESID 112 (H): CA 58.498 58.498 57.500 0.998 RESID 112 (H): CB 29.654 29.654 28.440 1.214 RESID 112 (H): H 8.196 8.196 8.420 -0.224 RESID 113 (L): N 120.583 120.583 119.365 1.218 RESID 113 (L): HA 4.165 4.165 4.343 -0.178 RESID 113 (L): CA 54.013 54.013 55.275 -1.262 RESID 113 (L): CB 41.669 41.669 41.342 0.327 RESID 113 (L): H 7.527 7.527 7.584 -0.057 N HA C CA CB H RESID 60 (L): 4.136 -0.603 ----- -0.033 -1.522 -0.326 RESID 61 (A): 3.104 -0.621 ----- -0.605 -1.428 -0.017 RESID 62 (A): 4.578 -0.366 ----- 1.165 -2.009 -0.599 RESID 63 (L): 0.416 -0.165 ----- -1.478 -1.700 -0.290 RESID 64 (H): 2.806 -0.454 ----- 1.011 -0.022 -0.344 RESID 65 (A): ----- -0.075 ----- 0.468 0.421 ----- RESID 66 (E): -2.756 0.105 ----- -0.353 0.030 -0.297 RESID 68 (P): ----- -0.024 ----- -0.398 0.328 ----- RESID 69 (L): -0.133 -0.204 ----- -0.975 -0.320 0.559 RESID 70 (A): -1.160 -0.699 ----- 0.222 -0.768 -0.472 RESID 71 (G): -4.337 ----- ----- 0.200 ----- -0.135 RESID 72 (L): -0.741 -0.225 ----- 0.403 -1.686 0.198 RESID 73 (P): ----- 0.092 ----- -1.404 -0.739 ----- RESID 74 (V): 1.898 -0.466 ----- 1.940 -0.770 -0.442 RESID 75 (T): -0.930 0.293 ----- 0.247 -59.879 0.662 RESID 76 (R): ----- -0.191 ----- ----- ----- -0.363 RESID 77 (S): -1.651 -0.072 ----- -0.990 -0.610 0.283 RESID 78 (D): -1.901 0.010 ----- 0.686 2.922 -0.779 RESID 79 (A): -2.030 -0.157 ----- -0.249 1.277 -0.483 RESID 80 (R): -2.844 -0.285 ----- 1.972 0.010 -0.202 RESID 81 (V): -0.918 -0.397 ----- 0.455 0.156 -0.918 RESID 82 (L): -2.727 0.083 ----- -0.306 -0.061 -0.797 RESID 83 (I): 0.758 -0.149 ----- 0.151 0.554 0.107 RESID 84 (F): 2.882 -0.019 ----- 2.201 0.442 -0.026 RESID 85 (N): -0.384 0.432 ----- -0.638 -0.688 0.271 RESID 86 (E): -0.690 0.086 ----- -0.367 0.692 -0.166 RESID 87 (W): 0.534 -0.170 ----- -0.298 -1.566 -0.607 RESID 88 (E): -1.517 -0.489 ----- -0.052 0.356 -0.113 RESID 89 (E): -2.441 0.125 ----- -0.796 0.389 -0.689 RESID 90 (R): 1.809 0.000 ----- -0.202 1.033 0.001 RESID 91 (K): 0.360 -0.080 ----- -1.371 -0.759 0.529 RESID 92 (K): 1.000 -0.184 ----- 0.120 0.031 -0.868 RESID 93 (S): -2.313 0.072 ----- -1.477 -0.125 -0.386 RESID 94 (D): 0.531 -0.206 ----- -1.486 -1.848 -0.876 RESID 95 (P): ----- ----- ----- 0.203 -0.766 ----- RESID 96 (W): 0.454 0.088 ----- 0.796 0.517 -0.351 RESID 97 (L): 2.829 0.904 ----- 1.428 0.173 0.255 RESID 98 (R): 5.019 -0.206 ----- 1.162 -0.236 0.501 RESID 99 (L): 4.548 -0.754 ----- 0.026 -1.342 0.098 RESID 100 (D): -2.154 -0.215 ----- -1.341 -1.367 -0.728 RESID 101 (M): 2.252 -0.156 ----- -1.455 0.052 0.605 RESID 102 (S): -0.898 -0.187 ----- 1.135 -0.232 -0.025 RESID 103 (D): -2.037 -0.161 ----- -0.350 -1.766 -0.141 RESID 104 (K): -2.973 -0.370 ----- 0.746 -0.212 0.073 RESID 105 (A): -0.391 -0.213 ----- 0.228 -0.379 -0.373 RESID 106 (I): -0.451 -0.398 ----- 1.479 -0.155 0.236 RESID 107 (F): -0.855 -0.320 ----- -1.774 -0.511 0.350 RESID 108 (R): -2.895 -0.126 ----- -0.206 0.008 -0.717 RESID 109 (R): 0.374 -0.024 ----- -0.956 0.814 -0.514 RESID 110 (Y): -0.251 0.081 ----- -0.444 0.326 0.596 RESID 111 (P): ----- -0.267 ----- 0.439 -0.646 ----- RESID 112 (H): 0.356 -0.018 ----- 0.998 1.214 -0.224 RESID 113 (L): 1.218 -0.178 ----- -1.262 0.327 -0.057 DATA CS_STAT_INFO N RMS: 2.202 ppm Count: 48 Average Difference: -0.004 +/- 2.226 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 56 Average Difference: 0.120 +/- 0.313 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: 0.970 ppm Count: 53 Average Difference: 0.023 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 8.360 ppm Count: 52 Average Difference: 1.408 +/- 8.321 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 49 Average Difference: 0.159 +/- 0.436 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 123.446 -0.136 RESID 59 (A): HA 4.232 4.232 4.573 -0.341 RESID 59 (A): CA 52.274 52.274 52.117 0.157 RESID 59 (A): CB 19.623 19.623 18.970 0.653 RESID 59 (A): H 7.894 7.894 8.279 -0.385 RESID 60 (L): N 120.936 120.936 116.005 4.931 RESID 60 (L): HA 4.364 4.364 4.357 0.007 RESID 60 (L): CA 54.130 54.130 54.955 -0.825 RESID 60 (L): CB 43.209 43.209 41.327 1.882 RESID 60 (L): H 8.046 8.046 7.337 0.709 RESID 61 (A): N 125.460 125.460 122.020 3.440 RESID 61 (A): HA 4.364 4.364 4.306 0.058 RESID 61 (A): CA 51.176 51.176 51.795 -0.619 RESID 61 (A): CB 20.172 20.172 19.547 0.625 RESID 61 (A): H 8.338 8.338 7.563 0.775 RESID 62 (A): N 127.765 127.765 127.329 0.436 RESID 62 (A): HA 4.394 4.394 4.671 -0.277 RESID 62 (A): CA 51.888 51.888 50.796 1.092 RESID 62 (A): CB 18.806 18.806 21.070 -2.264 RESID 62 (A): H 8.487 8.487 9.024 -0.537 RESID 63 (L): N 120.199 120.199 120.691 -0.492 RESID 63 (L): HA 4.828 4.828 4.973 -0.145 RESID 63 (L): CA 51.852 51.852 53.016 -1.164 RESID 63 (L): CB 44.081 44.081 45.521 -1.440 RESID 63 (L): H 7.927 7.927 8.276 -0.349 RESID 64 (H): N 122.277 122.277 119.260 3.017 RESID 64 (H): HA 4.114 4.114 4.578 -0.464 RESID 64 (H): CA 58.038 58.038 56.988 1.050 RESID 64 (H): CB 31.228 31.228 31.477 -0.249 RESID 64 (H): H 8.477 8.477 8.848 -0.371 RESID 65 (A): HA 4.339 4.339 4.475 -0.136 RESID 65 (A): CA 53.281 53.281 52.379 0.902 RESID 65 (A): CB 20.276 20.276 19.997 0.279 RESID 66 (E): N 113.868 113.868 117.613 -3.745 RESID 66 (E): HA 4.619 4.619 4.517 0.102 RESID 66 (E): CA 54.727 54.727 55.034 -0.307 RESID 66 (E): CB 32.894 32.894 32.790 0.104 RESID 66 (E): H 7.759 7.759 8.001 -0.242 RESID 68 (P): HA 4.219 4.219 4.284 -0.065 RESID 68 (P): CA 64.664 64.664 65.026 -0.362 RESID 68 (P): CB 32.066 32.066 31.685 0.381 RESID 69 (L): N 117.262 117.262 118.288 -1.026 RESID 69 (L): HA 4.182 4.182 4.191 -0.009 RESID 69 (L): CA 52.430 52.430 53.548 -1.118 RESID 69 (L): CB 40.907 40.907 41.248 -0.341 RESID 69 (L): H 8.439 8.439 7.933 0.506 RESID 70 (A): N 120.426 120.426 121.038 -0.612 RESID 70 (A): HA 3.411 3.411 4.211 -0.800 RESID 70 (A): CA 53.685 53.685 53.492 0.193 RESID 70 (A): CB 17.914 17.914 18.620 -0.706 RESID 70 (A): H 7.113 7.113 7.427 -0.314 RESID 71 (G): N 108.911 108.911 113.884 -4.973 RESID 71 (G): CA 45.215 45.215 45.103 0.112 RESID 71 (G): H 8.856 8.856 8.897 -0.041 RESID 72 (L): N 120.000 120.000 120.785 -0.785 RESID 72 (L): HA 4.769 4.769 4.983 -0.214 RESID 72 (L): CA 51.972 51.972 51.574 0.398 RESID 72 (L): CB 41.255 41.255 42.959 -1.704 RESID 72 (L): H 8.136 8.136 7.941 0.195 RESID 73 (P): HA 4.739 4.739 4.655 0.084 RESID 73 (P): CA 61.456 61.456 62.858 -1.401 RESID 73 (P): CB 31.245 31.245 31.988 -0.743 RESID 74 (V): N 121.723 121.723 120.197 1.526 RESID 74 (V): HA 3.446 3.446 3.762 -0.316 RESID 74 (V): CA 65.744 65.744 63.937 1.807 RESID 74 (V): CB 31.236 31.236 31.932 -0.696 RESID 74 (V): H 7.710 7.710 8.136 -0.426 RESID 75 (T): N 108.893 108.893 109.504 -0.611 RESID 75 (T): HA 4.937 4.937 4.669 0.268 RESID 75 (T): CA 59.892 59.892 59.662 0.230 RESID 75 (T): CB 12.018 12.018 72.014 -59.996 RESID 75 (T): H 8.710 8.710 7.979 0.731 RESID 76 (R): HA 3.873 3.873 4.049 -0.176 RESID 76 (R): H 8.447 8.447 8.856 -0.409 RESID 77 (S): N 114.482 114.482 116.569 -2.087 RESID 77 (S): HA 4.061 4.061 4.215 -0.154 RESID 77 (S): CA 60.467 60.467 61.396 -0.929 RESID 77 (S): CB 62.449 62.449 62.689 -0.240 RESID 77 (S): H 8.105 8.105 7.801 0.304 RESID 78 (D): N 120.538 120.538 122.760 -2.222 RESID 78 (D): HA 4.333 4.333 4.353 -0.020 RESID 78 (D): CA 58.020 58.020 57.263 0.757 RESID 78 (D): CB 43.252 43.252 40.346 2.906 RESID 78 (D): H 7.300 7.300 8.046 -0.746 RESID 79 (A): N 120.614 120.614 122.807 -2.193 RESID 79 (A): HA 3.672 3.672 3.851 -0.179 RESID 79 (A): CA 54.886 54.886 55.195 -0.309 RESID 79 (A): CB 19.628 19.628 18.297 1.331 RESID 79 (A): H 7.767 7.767 8.240 -0.473 RESID 80 (R): N 116.203 116.203 119.155 -2.952 RESID 80 (R): HA 3.732 3.732 4.044 -0.312 RESID 80 (R): CA 61.441 61.441 59.524 1.917 RESID 80 (R): CB 30.266 30.266 30.418 -0.152 RESID 80 (R): H 7.981 7.981 8.207 -0.226 RESID 81 (V): N 119.192 119.192 119.770 -0.578 RESID 81 (V): HA 3.582 3.582 3.960 -0.378 RESID 81 (V): CA 66.909 66.909 66.515 0.394 RESID 81 (V): CB 31.668 31.668 31.768 -0.100 RESID 81 (V): H 7.338 7.338 8.100 -0.762 RESID 82 (L): N 118.722 118.722 121.579 -2.857 RESID 82 (L): HA 4.044 4.044 3.941 0.103 RESID 82 (L): CA 58.356 58.356 58.730 -0.374 RESID 82 (L): CB 41.627 41.627 41.644 -0.017 RESID 82 (L): H 7.599 7.599 8.416 -0.817 RESID 83 (I): N 120.893 120.893 119.528 1.365 RESID 83 (I): HA 3.642 3.642 3.701 -0.059 RESID 83 (I): CA 65.669 65.669 65.689 -0.020 RESID 83 (I): CB 38.579 38.579 37.942 0.637 RESID 83 (I): H 8.546 8.546 8.485 0.061 RESID 84 (F): N 123.343 123.343 120.594 2.749 RESID 84 (F): HA 4.084 4.084 4.117 -0.033 RESID 84 (F): CA 62.593 62.593 60.724 1.869 RESID 84 (F): CB 39.211 39.211 38.770 0.441 RESID 84 (F): H 8.622 8.622 8.542 0.080 RESID 85 (N): N 118.037 118.037 118.386 -0.349 RESID 85 (N): HA 4.426 4.426 4.032 0.394 RESID 85 (N): CA 56.045 56.045 56.619 -0.574 RESID 85 (N): CB 37.785 37.785 38.521 -0.736 RESID 85 (N): H 8.834 8.834 8.679 0.155 RESID 86 (E): N 121.098 121.098 121.402 -0.304 RESID 86 (E): HA 4.052 4.052 3.906 0.146 RESID 86 (E): CA 59.328 59.328 59.647 -0.319 RESID 86 (E): CB 30.253 30.253 29.680 0.573 RESID 86 (E): H 8.105 8.105 8.263 -0.158 RESID 87 (W): N 122.584 122.584 122.082 0.502 RESID 87 (W): HA 4.006 4.006 4.126 -0.120 RESID 87 (W): CA 61.545 61.545 61.922 -0.377 RESID 87 (W): CB 27.943 27.943 29.373 -1.430 RESID 87 (W): H 8.099 8.099 8.655 -0.556 RESID 88 (E): N 117.357 117.357 118.453 -1.096 RESID 88 (E): HA 2.919 2.919 3.156 -0.237 RESID 88 (E): CA 59.804 59.804 59.805 -0.001 RESID 88 (E): CB 29.546 29.546 29.107 0.439 RESID 88 (E): H 8.440 8.440 8.499 -0.059 RESID 89 (E): N 116.109 116.109 119.043 -2.934 RESID 89 (E): HA 3.995 3.995 3.874 0.121 RESID 89 (E): CA 58.329 58.329 59.278 -0.949 RESID 89 (E): CB 29.649 29.649 29.429 0.220 RESID 89 (E): H 7.244 7.244 8.012 -0.768 RESID 90 (R): N 120.512 120.512 118.614 1.898 RESID 90 (R): HA 3.920 3.920 3.923 -0.003 RESID 90 (R): CA 58.683 58.683 58.724 -0.041 RESID 90 (R): CB 30.659 30.659 29.613 1.046 RESID 90 (R): H 8.368 8.368 8.085 0.283 RESID 91 (K): N 120.024 120.024 119.744 0.280 RESID 91 (K): HA 3.964 3.964 4.022 -0.058 RESID 91 (K): CA 57.278 57.278 58.782 -1.504 RESID 91 (K): CB 30.582 30.582 31.309 -0.727 RESID 91 (K): H 8.491 8.491 7.990 0.501 RESID 92 (K): N 118.192 118.192 118.225 -0.033 RESID 92 (K): HA 3.796 3.796 4.008 -0.212 RESID 92 (K): CA 58.976 58.976 58.563 0.413 RESID 92 (K): CB 32.188 32.188 32.214 -0.026 RESID 92 (K): H 6.933 6.933 7.697 -0.764 RESID 93 (S): N 110.447 110.447 113.801 -3.354 RESID 93 (S): HA 4.484 4.484 4.325 0.159 RESID 93 (S): CA 58.386 58.386 60.283 -1.897 RESID 93 (S): CB 64.173 64.173 64.209 -0.036 RESID 93 (S): H 7.282 7.282 7.667 -0.385 RESID 94 (D): N 120.163 120.163 119.472 0.691 RESID 94 (D): HA 4.872 4.872 5.026 -0.154 RESID 94 (D): CA 51.157 51.157 52.916 -1.759 RESID 94 (D): CB 41.256 41.256 43.169 -1.913 RESID 94 (D): H 7.303 7.303 8.247 -0.944 RESID 95 (P): CA 63.871 63.871 63.734 0.137 RESID 95 (P): CB 31.497 31.497 32.323 -0.826 RESID 96 (W): N 117.486 117.486 117.651 -0.165 RESID 96 (W): HA 4.637 4.637 4.556 0.081 RESID 96 (W): CA 56.061 56.061 55.403 0.658 RESID 96 (W): CB 28.605 28.605 27.903 0.702 RESID 96 (W): H 7.484 7.484 7.857 -0.373 RESID 97 (L): N 123.510 123.510 121.883 1.627 RESID 97 (L): HA 4.098 4.098 3.614 0.484 RESID 97 (L): CA 56.024 56.024 54.291 1.733 RESID 97 (L): CB 42.893 42.893 42.952 -0.059 RESID 97 (L): H 7.137 7.137 6.987 0.150 RESID 98 (R): N 129.724 129.724 125.128 4.596 RESID 98 (R): HA 4.486 4.486 4.545 -0.059 RESID 98 (R): CA 55.622 55.622 55.362 0.260 RESID 98 (R): CB 31.229 31.229 31.643 -0.414 RESID 98 (R): H 8.825 8.825 8.295 0.530 RESID 99 (L): N 127.814 127.814 126.650 1.164 RESID 99 (L): HA 3.586 3.586 4.255 -0.669 RESID 99 (L): CA 54.352 54.352 54.851 -0.499 RESID 99 (L): CB 40.485 40.485 41.591 -1.106 RESID 99 (L): H 8.236 8.236 8.288 -0.052 RESID 100 (D): N 126.633 126.633 127.449 -0.816 RESID 100 (D): HA 4.646 4.646 4.886 -0.240 RESID 100 (D): CA 52.894 52.894 53.772 -0.878 RESID 100 (D): CB 41.224 41.224 43.149 -1.925 RESID 100 (D): H 8.018 8.018 8.550 -0.532 RESID 101 (M): N 122.473 122.473 119.959 2.514 RESID 101 (M): HA 4.481 4.481 4.643 -0.162 RESID 101 (M): CA 53.398 53.398 54.398 -1.000 RESID 101 (M): CB 33.296 33.296 32.980 0.316 RESID 101 (M): H 8.639 8.639 7.954 0.685 RESID 102 (S): N 116.243 116.243 117.153 -0.910 RESID 102 (S): HA 4.114 4.114 4.362 -0.248 RESID 102 (S): CA 58.709 58.709 57.387 1.322 RESID 102 (S): CB 64.701 64.701 65.127 -0.426 RESID 102 (S): H 8.096 8.096 8.109 -0.013 RESID 103 (D): N 121.639 121.639 125.569 -3.930 RESID 103 (D): HA 3.724 3.724 3.932 -0.208 RESID 103 (D): CA 57.296 57.296 56.924 0.372 RESID 103 (D): CB 38.720 38.720 40.321 -1.601 RESID 103 (D): H 8.669 8.669 8.757 -0.088 RESID 104 (K): N 116.276 116.276 119.755 -3.479 RESID 104 (K): HA 3.678 3.678 3.997 -0.319 RESID 104 (K): CA 59.833 59.833 59.237 0.596 RESID 104 (K): CB 32.090 32.090 32.386 -0.296 RESID 104 (K): H 7.775 7.775 7.431 0.344 RESID 105 (A): N 122.257 122.257 121.972 0.285 RESID 105 (A): HA 3.873 3.873 4.068 -0.195 RESID 105 (A): CA 55.008 55.008 54.815 0.193 RESID 105 (A): CB 17.741 17.741 18.109 -0.368 RESID 105 (A): H 7.266 7.266 7.610 -0.344 RESID 106 (I): N 119.452 119.452 119.938 -0.486 RESID 106 (I): HA 3.419 3.419 3.832 -0.413 RESID 106 (I): CA 65.971 65.971 64.581 1.390 RESID 106 (I): CB 37.430 37.430 37.616 -0.186 RESID 106 (I): H 7.974 7.974 7.723 0.251 RESID 107 (F): N 117.814 117.814 118.669 -0.855 RESID 107 (F): HA 4.368 4.368 4.701 -0.333 RESID 107 (F): CA 56.844 56.844 58.377 -1.533 RESID 107 (F): CB 37.150 37.150 37.638 -0.488 RESID 107 (F): H 8.434 8.434 8.203 0.231 RESID 108 (R): N 117.368 117.368 120.417 -3.049 RESID 108 (R): HA 3.994 3.994 4.109 -0.115 RESID 108 (R): CA 58.682 58.682 58.957 -0.275 RESID 108 (R): CB 30.287 30.287 30.279 0.008 RESID 108 (R): H 7.474 7.474 8.221 -0.747 RESID 109 (R): N 117.440 117.440 116.719 0.721 RESID 109 (R): HA 3.900 3.900 3.934 -0.034 RESID 109 (R): CA 57.312 57.312 58.162 -0.850 RESID 109 (R): CB 31.626 31.626 30.936 0.690 RESID 109 (R): H 7.118 7.118 7.663 -0.545 RESID 110 (Y): N 116.060 116.060 116.464 -0.404 RESID 110 (Y): HA 5.265 5.265 5.153 0.112 RESID 110 (Y): CA 54.188 54.188 54.749 -0.561 RESID 110 (Y): CB 38.484 38.484 38.566 -0.082 RESID 110 (Y): H 8.707 8.707 8.186 0.521 RESID 111 (P): HA 4.388 4.388 4.706 -0.318 RESID 111 (P): CA 64.847 64.847 64.190 0.657 RESID 111 (P): CB 31.381 31.381 32.098 -0.717 RESID 112 (H): N 115.542 115.542 114.026 1.516 RESID 112 (H): HA 4.482 4.482 4.566 -0.084 RESID 112 (H): CA 58.498 58.498 56.809 1.689 RESID 112 (H): CB 29.654 29.654 28.671 0.983 RESID 112 (H): H 8.196 8.196 8.358 -0.162 RESID 113 (L): N 120.583 120.583 120.255 0.328 RESID 113 (L): HA 4.165 4.165 4.218 -0.053 RESID 113 (L): CA 54.013 54.013 55.523 -1.510 RESID 113 (L): CB 41.669 41.669 42.466 -0.797 RESID 113 (L): H 7.527 7.527 7.386 0.141 N HA C CA CB H RESID 60 (L): 4.931 0.007 ----- -0.825 1.882 0.709 RESID 61 (A): 3.440 0.058 ----- -0.619 0.625 0.775 RESID 62 (A): 0.436 -0.277 ----- 1.092 -2.264 -0.537 RESID 63 (L): -0.492 -0.145 ----- -1.164 -1.440 -0.349 RESID 64 (H): 3.017 -0.464 ----- 1.050 -0.249 -0.371 RESID 65 (A): ----- -0.136 ----- 0.902 0.279 ----- RESID 66 (E): -3.745 0.102 ----- -0.307 0.104 -0.242 RESID 68 (P): ----- -0.065 ----- -0.362 0.381 ----- RESID 69 (L): -1.026 -0.009 ----- -1.118 -0.341 0.506 RESID 70 (A): -0.612 -0.800 ----- 0.193 -0.706 -0.314 RESID 71 (G): -4.973 ----- ----- 0.112 ----- -0.041 RESID 72 (L): -0.785 -0.214 ----- 0.398 -1.704 0.195 RESID 73 (P): ----- 0.084 ----- -1.401 -0.743 ----- RESID 74 (V): 1.526 -0.316 ----- 1.807 -0.696 -0.426 RESID 75 (T): -0.611 0.268 ----- 0.230 -59.996 0.731 RESID 76 (R): ----- -0.176 ----- ----- ----- -0.409 RESID 77 (S): -2.087 -0.154 ----- -0.929 -0.240 0.304 RESID 78 (D): -2.222 -0.020 ----- 0.757 2.906 -0.746 RESID 79 (A): -2.193 -0.179 ----- -0.309 1.331 -0.473 RESID 80 (R): -2.952 -0.312 ----- 1.917 -0.152 -0.226 RESID 81 (V): -0.578 -0.378 ----- 0.394 -0.100 -0.762 RESID 82 (L): -2.857 0.103 ----- -0.374 -0.017 -0.817 RESID 83 (I): 1.365 -0.059 ----- -0.020 0.637 0.061 RESID 84 (F): 2.749 -0.033 ----- 1.869 0.441 0.080 RESID 85 (N): -0.349 0.394 ----- -0.574 -0.736 0.155 RESID 86 (E): -0.304 0.146 ----- -0.319 0.573 -0.158 RESID 87 (W): 0.502 -0.120 ----- -0.377 -1.430 -0.556 RESID 88 (E): -1.096 -0.237 ----- -0.001 0.439 -0.059 RESID 89 (E): -2.934 0.121 ----- -0.949 0.220 -0.768 RESID 90 (R): 1.898 -0.003 ----- -0.041 1.046 0.283 RESID 91 (K): 0.280 -0.058 ----- -1.504 -0.727 0.501 RESID 92 (K): -0.033 -0.212 ----- 0.413 -0.026 -0.764 RESID 93 (S): -3.354 0.159 ----- -1.897 -0.036 -0.385 RESID 94 (D): 0.691 -0.154 ----- -1.759 -1.913 -0.944 RESID 95 (P): ----- ----- ----- 0.137 -0.826 ----- RESID 96 (W): -0.165 0.081 ----- 0.658 0.702 -0.373 RESID 97 (L): 1.627 0.484 ----- 1.733 -0.059 0.150 RESID 98 (R): 4.596 -0.059 ----- 0.260 -0.414 0.530 RESID 99 (L): 1.164 -0.669 ----- -0.499 -1.106 -0.052 RESID 100 (D): -0.816 -0.240 ----- -0.878 -1.925 -0.532 RESID 101 (M): 2.514 -0.162 ----- -1.000 0.316 0.685 RESID 102 (S): -0.910 -0.248 ----- 1.322 -0.426 -0.013 RESID 103 (D): -3.930 -0.208 ----- 0.372 -1.601 -0.088 RESID 104 (K): -3.479 -0.319 ----- 0.596 -0.296 0.344 RESID 105 (A): 0.285 -0.195 ----- 0.193 -0.368 -0.344 RESID 106 (I): -0.486 -0.413 ----- 1.390 -0.186 0.251 RESID 107 (F): -0.855 -0.333 ----- -1.533 -0.488 0.231 RESID 108 (R): -3.049 -0.115 ----- -0.275 0.008 -0.747 RESID 109 (R): 0.721 -0.034 ----- -0.850 0.690 -0.545 RESID 110 (Y): -0.404 0.112 ----- -0.561 -0.082 0.521 RESID 111 (P): ----- -0.318 ----- 0.657 -0.717 ----- RESID 112 (H): 1.516 -0.084 ----- 1.689 0.983 -0.162 RESID 113 (L): 0.328 -0.053 ----- -1.510 -0.797 0.141 DATA CS_STAT_INFO N RMS: 2.187 ppm Count: 48 Average Difference: 0.288 +/- 2.191 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 56 Average Difference: 0.090 +/- 0.262 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: 0.980 ppm Count: 53 Average Difference: 0.031 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 8.375 ppm Count: 52 Average Difference: 1.319 +/- 8.351 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 49 Average Difference: 0.111 +/- 0.464 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 59 (A): N 123.310 123.310 124.246 -0.936 RESID 59 (A): HA 4.232 4.232 4.470 -0.238 RESID 59 (A): CA 52.274 52.274 51.997 0.277 RESID 59 (A): CB 19.623 19.623 18.062 1.561 RESID 59 (A): H 7.894 7.894 8.357 -0.463 RESID 60 (L): N 120.936 120.936 116.757 4.179 RESID 60 (L): HA 4.364 4.364 4.382 -0.018 RESID 60 (L): CA 54.130 54.130 55.237 -1.107 RESID 60 (L): CB 43.209 43.209 41.500 1.709 RESID 60 (L): H 8.046 8.046 7.395 0.651 RESID 61 (A): N 125.460 125.460 121.942 3.518 RESID 61 (A): HA 4.364 4.364 4.310 0.054 RESID 61 (A): CA 51.176 51.176 51.677 -0.501 RESID 61 (A): CB 20.172 20.172 19.726 0.446 RESID 61 (A): H 8.338 8.338 7.526 0.812 RESID 62 (A): N 127.765 127.765 126.056 1.709 RESID 62 (A): HA 4.394 4.394 4.673 -0.279 RESID 62 (A): CA 51.888 51.888 50.859 1.028 RESID 62 (A): CB 18.806 18.806 21.023 -2.217 RESID 62 (A): H 8.487 8.487 9.028 -0.541 RESID 63 (L): N 120.199 120.199 120.520 -0.321 RESID 63 (L): HA 4.828 4.828 4.934 -0.106 RESID 63 (L): CA 51.852 51.852 52.959 -1.107 RESID 63 (L): CB 44.081 44.081 45.776 -1.695 RESID 63 (L): H 7.927 7.927 8.250 -0.323 RESID 64 (H): N 122.277 122.277 119.530 2.747 RESID 64 (H): HA 4.114 4.114 4.571 -0.457 RESID 64 (H): CA 58.038 58.038 56.997 1.041 RESID 64 (H): CB 31.228 31.228 31.181 0.047 RESID 64 (H): H 8.477 8.477 8.820 -0.343 RESID 65 (A): HA 4.339 4.339 4.405 -0.066 RESID 65 (A): CA 53.281 53.281 52.887 0.394 RESID 65 (A): CB 20.276 20.276 19.830 0.446 RESID 66 (E): N 113.868 113.868 116.497 -2.629 RESID 66 (E): HA 4.619 4.619 4.516 0.103 RESID 66 (E): CA 54.727 54.727 55.064 -0.337 RESID 66 (E): CB 32.894 32.894 32.876 0.018 RESID 66 (E): H 7.759 7.759 8.053 -0.294 RESID 68 (P): HA 4.219 4.219 4.247 -0.028 RESID 68 (P): CA 64.664 64.664 65.064 -0.400 RESID 68 (P): CB 32.066 32.066 31.740 0.326 RESID 69 (L): N 117.262 117.262 117.428 -0.166 RESID 69 (L): HA 4.182 4.182 4.401 -0.219 RESID 69 (L): CA 52.430 52.430 53.383 -0.953 RESID 69 (L): CB 40.907 40.907 41.250 -0.343 RESID 69 (L): H 8.439 8.439 7.884 0.555 RESID 70 (A): N 120.426 120.426 121.627 -1.201 RESID 70 (A): HA 3.411 3.411 4.117 -0.706 RESID 70 (A): CA 53.685 53.685 53.473 0.212 RESID 70 (A): CB 17.914 17.914 18.669 -0.755 RESID 70 (A): H 7.113 7.113 7.591 -0.478 RESID 71 (G): N 108.911 108.911 112.047 -3.136 RESID 71 (G): CA 45.215 45.215 45.039 0.176 RESID 71 (G): H 8.856 8.856 8.922 -0.066 RESID 72 (L): N 120.000 120.000 121.676 -1.676 RESID 72 (L): HA 4.769 4.769 4.963 -0.194 RESID 72 (L): CA 51.972 51.972 51.568 0.404 RESID 72 (L): CB 41.255 41.255 42.847 -1.592 RESID 72 (L): H 8.136 8.136 8.044 0.092 RESID 73 (P): HA 4.739 4.739 4.656 0.083 RESID 73 (P): CA 61.456 61.456 62.892 -1.436 RESID 73 (P): CB 31.245 31.245 32.002 -0.757 RESID 74 (V): N 121.723 121.723 119.933 1.790 RESID 74 (V): HA 3.446 3.446 3.910 -0.464 RESID 74 (V): CA 65.744 65.744 63.859 1.885 RESID 74 (V): CB 31.236 31.236 31.981 -0.745 RESID 74 (V): H 7.710 7.710 8.150 -0.440 RESID 75 (T): N 108.893 108.893 109.649 -0.756 RESID 75 (T): HA 4.937 4.937 4.651 0.286 RESID 75 (T): CA 59.892 59.892 59.650 0.242 RESID 75 (T): CB 12.018 12.018 71.895 -59.877 RESID 75 (T): H 8.710 8.710 7.909 0.801 RESID 76 (R): HA 3.873 3.873 4.053 -0.180 RESID 76 (R): H 8.447 8.447 8.820 -0.373 RESID 77 (S): N 114.482 114.482 115.758 -1.276 RESID 77 (S): HA 4.061 4.061 4.196 -0.135 RESID 77 (S): CA 60.467 60.467 61.201 -0.734 RESID 77 (S): CB 62.449 62.449 62.792 -0.343 RESID 77 (S): H 8.105 8.105 7.860 0.245 RESID 78 (D): N 120.538 120.538 122.068 -1.530 RESID 78 (D): HA 4.333 4.333 4.313 0.020 RESID 78 (D): CA 58.020 58.020 57.262 0.758 RESID 78 (D): CB 43.252 43.252 40.379 2.873 RESID 78 (D): H 7.300 7.300 8.100 -0.800 RESID 79 (A): N 120.614 120.614 122.797 -2.183 RESID 79 (A): HA 3.672 3.672 3.844 -0.172 RESID 79 (A): CA 54.886 54.886 55.198 -0.312 RESID 79 (A): CB 19.628 19.628 18.278 1.350 RESID 79 (A): H 7.767 7.767 8.263 -0.496 RESID 80 (R): N 116.203 116.203 119.214 -3.011 RESID 80 (R): HA 3.732 3.732 4.039 -0.307 RESID 80 (R): CA 61.441 61.441 59.495 1.946 RESID 80 (R): CB 30.266 30.266 30.396 -0.130 RESID 80 (R): H 7.981 7.981 8.077 -0.096 RESID 81 (V): N 119.192 119.192 119.859 -0.667 RESID 81 (V): HA 3.582 3.582 3.969 -0.387 RESID 81 (V): CA 66.909 66.909 66.642 0.266 RESID 81 (V): CB 31.668 31.668 31.728 -0.060 RESID 81 (V): H 7.338 7.338 8.201 -0.863 RESID 82 (L): N 118.722 118.722 121.528 -2.806 RESID 82 (L): HA 4.044 4.044 3.863 0.181 RESID 82 (L): CA 58.356 58.356 58.764 -0.408 RESID 82 (L): CB 41.627 41.627 41.618 0.009 RESID 82 (L): H 7.599 7.599 8.443 -0.844 RESID 83 (I): N 120.893 120.893 119.586 1.307 RESID 83 (I): HA 3.642 3.642 3.728 -0.086 RESID 83 (I): CA 65.669 65.669 65.584 0.085 RESID 83 (I): CB 38.579 38.579 37.936 0.643 RESID 83 (I): H 8.546 8.546 8.331 0.215 RESID 84 (F): N 123.343 123.343 120.393 2.950 RESID 84 (F): HA 4.084 4.084 4.126 -0.042 RESID 84 (F): CA 62.593 62.593 59.870 2.723 RESID 84 (F): CB 39.211 39.211 38.645 0.566 RESID 84 (F): H 8.622 8.622 8.574 0.048 RESID 85 (N): N 118.037 118.037 119.000 -0.963 RESID 85 (N): HA 4.426 4.426 4.229 0.197 RESID 85 (N): CA 56.045 56.045 56.675 -0.630 RESID 85 (N): CB 37.785 37.785 38.587 -0.801 RESID 85 (N): H 8.834 8.834 8.594 0.240 RESID 86 (E): N 121.098 121.098 122.443 -1.345 RESID 86 (E): HA 4.052 4.052 4.058 -0.006 RESID 86 (E): CA 59.328 59.328 59.701 -0.373 RESID 86 (E): CB 30.253 30.253 29.669 0.584 RESID 86 (E): H 8.105 8.105 8.358 -0.253 RESID 87 (W): N 122.584 122.584 122.220 0.364 RESID 87 (W): HA 4.006 4.006 4.200 -0.194 RESID 87 (W): CA 61.545 61.545 61.733 -0.189 RESID 87 (W): CB 27.943 27.943 29.462 -1.519 RESID 87 (W): H 8.099 8.099 8.837 -0.738 RESID 88 (E): N 117.357 117.357 119.566 -2.209 RESID 88 (E): HA 2.919 2.919 3.239 -0.320 RESID 88 (E): CA 59.804 59.804 59.560 0.244 RESID 88 (E): CB 29.546 29.546 29.011 0.535 RESID 88 (E): H 8.440 8.440 8.559 -0.119 RESID 89 (E): N 116.109 116.109 119.692 -3.583 RESID 89 (E): HA 3.995 3.995 3.946 0.049 RESID 89 (E): CA 58.329 58.329 59.424 -1.095 RESID 89 (E): CB 29.649 29.649 29.467 0.182 RESID 89 (E): H 7.244 7.244 7.961 -0.717 RESID 90 (R): N 120.512 120.512 118.569 1.943 RESID 90 (R): HA 3.920 3.920 3.990 -0.070 RESID 90 (R): CA 58.683 58.683 58.557 0.126 RESID 90 (R): CB 30.659 30.659 29.612 1.047 RESID 90 (R): H 8.368 8.368 8.229 0.139 RESID 91 (K): N 120.024 120.024 119.410 0.614 RESID 91 (K): HA 3.964 3.964 4.106 -0.142 RESID 91 (K): CA 57.278 57.278 58.526 -1.248 RESID 91 (K): CB 30.582 30.582 31.409 -0.827 RESID 91 (K): H 8.491 8.491 8.017 0.474 RESID 92 (K): N 118.192 118.192 118.976 -0.784 RESID 92 (K): HA 3.796 3.796 3.973 -0.177 RESID 92 (K): CA 58.976 58.976 58.801 0.175 RESID 92 (K): CB 32.188 32.188 32.006 0.182 RESID 92 (K): H 6.933 6.933 7.970 -1.037 RESID 93 (S): N 110.447 110.447 111.888 -1.441 RESID 93 (S): HA 4.484 4.484 4.435 0.049 RESID 93 (S): CA 58.386 58.386 60.225 -1.839 RESID 93 (S): CB 64.173 64.173 64.021 0.152 RESID 93 (S): H 7.282 7.282 7.743 -0.461 RESID 94 (D): N 120.163 120.163 118.986 1.177 RESID 94 (D): HA 4.872 4.872 5.274 -0.402 RESID 94 (D): CA 51.157 51.157 52.836 -1.679 RESID 94 (D): CB 41.256 41.256 43.156 -1.900 RESID 94 (D): H 7.303 7.303 8.256 -0.953 RESID 95 (P): CA 63.871 63.871 64.213 -0.342 RESID 95 (P): CB 31.497 31.497 32.443 -0.946 RESID 96 (W): N 117.486 117.486 118.770 -1.284 RESID 96 (W): HA 4.637 4.637 4.575 0.062 RESID 96 (W): CA 56.061 56.061 55.339 0.722 RESID 96 (W): CB 28.605 28.605 28.381 0.224 RESID 96 (W): H 7.484 7.484 8.137 -0.653 RESID 97 (L): N 123.510 123.510 120.512 2.998 RESID 97 (L): HA 4.098 4.098 3.315 0.783 RESID 97 (L): CA 56.024 56.024 54.368 1.656 RESID 97 (L): CB 42.893 42.893 42.421 0.472 RESID 97 (L): H 7.137 7.137 6.840 0.297 RESID 98 (R): N 129.724 129.724 125.158 4.566 RESID 98 (R): HA 4.486 4.486 4.533 -0.047 RESID 98 (R): CA 55.622 55.622 55.151 0.471 RESID 98 (R): CB 31.229 31.229 31.868 -0.639 RESID 98 (R): H 8.825 8.825 8.297 0.528 RESID 99 (L): N 127.814 127.814 122.615 5.199 RESID 99 (L): HA 3.586 3.586 4.161 -0.575 RESID 99 (L): CA 54.352 54.352 54.110 0.242 RESID 99 (L): CB 40.485 40.485 41.519 -1.034 RESID 99 (L): H 8.236 8.236 7.989 0.247 RESID 100 (D): N 126.633 126.633 127.222 -0.589 RESID 100 (D): HA 4.646 4.646 4.844 -0.198 RESID 100 (D): CA 52.894 52.894 53.835 -0.941 RESID 100 (D): CB 41.224 41.224 42.937 -1.713 RESID 100 (D): H 8.018 8.018 8.557 -0.539 RESID 101 (M): N 122.473 122.473 119.113 3.360 RESID 101 (M): HA 4.481 4.481 4.620 -0.139 RESID 101 (M): CA 53.398 53.398 54.388 -0.990 RESID 101 (M): CB 33.296 33.296 32.883 0.413 RESID 101 (M): H 8.639 8.639 7.954 0.685 RESID 102 (S): N 116.243 116.243 118.073 -1.830 RESID 102 (S): HA 4.114 4.114 4.334 -0.220 RESID 102 (S): CA 58.709 58.709 57.758 0.951 RESID 102 (S): CB 64.701 64.701 64.270 0.431 RESID 102 (S): H 8.096 8.096 7.764 0.332 RESID 103 (D): N 121.639 121.639 124.007 -2.368 RESID 103 (D): HA 3.724 3.724 3.881 -0.157 RESID 103 (D): CA 57.296 57.296 57.819 -0.523 RESID 103 (D): CB 38.720 38.720 40.483 -1.764 RESID 103 (D): H 8.669 8.669 8.666 0.003 RESID 104 (K): N 116.276 116.276 118.898 -2.622 RESID 104 (K): HA 3.678 3.678 4.051 -0.373 RESID 104 (K): CA 59.833 59.833 58.880 0.953 RESID 104 (K): CB 32.090 32.090 32.183 -0.093 RESID 104 (K): H 7.775 7.775 8.247 -0.472 RESID 105 (A): N 122.257 122.257 122.726 -0.469 RESID 105 (A): HA 3.873 3.873 4.088 -0.215 RESID 105 (A): CA 55.008 55.008 54.815 0.193 RESID 105 (A): CB 17.741 17.741 18.157 -0.416 RESID 105 (A): H 7.266 7.266 7.622 -0.356 RESID 106 (I): N 119.452 119.452 119.849 -0.397 RESID 106 (I): HA 3.419 3.419 3.852 -0.433 RESID 106 (I): CA 65.971 65.971 64.411 1.560 RESID 106 (I): CB 37.430 37.430 37.584 -0.154 RESID 106 (I): H 7.974 7.974 7.835 0.139 RESID 107 (F): N 117.814 117.814 118.742 -0.928 RESID 107 (F): HA 4.368 4.368 4.696 -0.328 RESID 107 (F): CA 56.844 56.844 58.413 -1.569 RESID 107 (F): CB 37.150 37.150 37.698 -0.548 RESID 107 (F): H 8.434 8.434 8.287 0.147 RESID 108 (R): N 117.368 117.368 120.291 -2.923 RESID 108 (R): HA 3.994 3.994 4.108 -0.114 RESID 108 (R): CA 58.682 58.682 58.971 -0.289 RESID 108 (R): CB 30.287 30.287 30.321 -0.034 RESID 108 (R): H 7.474 7.474 8.173 -0.699 RESID 109 (R): N 117.440 117.440 117.281 0.159 RESID 109 (R): HA 3.900 3.900 4.026 -0.126 RESID 109 (R): CA 57.312 57.312 57.667 -0.355 RESID 109 (R): CB 31.626 31.626 30.736 0.890 RESID 109 (R): H 7.118 7.118 7.750 -0.632 RESID 110 (Y): N 116.060 116.060 116.954 -0.894 RESID 110 (Y): HA 5.265 5.265 5.128 0.137 RESID 110 (Y): CA 54.188 54.188 54.699 -0.511 RESID 110 (Y): CB 38.484 38.484 38.662 -0.178 RESID 110 (Y): H 8.707 8.707 8.131 0.576 RESID 111 (P): HA 4.388 4.388 4.672 -0.284 RESID 111 (P): CA 64.847 64.847 64.293 0.554 RESID 111 (P): CB 31.381 31.381 32.079 -0.698 RESID 112 (H): N 115.542 115.542 114.303 1.239 RESID 112 (H): HA 4.482 4.482 4.524 -0.042 RESID 112 (H): CA 58.498 58.498 57.199 1.299 RESID 112 (H): CB 29.654 29.654 28.541 1.113 RESID 112 (H): H 8.196 8.196 8.388 -0.192 RESID 113 (L): N 120.583 120.583 119.744 0.839 RESID 113 (L): HA 4.165 4.165 4.344 -0.179 RESID 113 (L): CA 54.013 54.013 55.212 -1.198 RESID 113 (L): CB 41.669 41.669 42.019 -0.350 RESID 113 (L): H 7.527 7.527 7.452 0.075 N HA C CA CB H RESID 60 (L): 4.179 -0.018 ----- -1.107 1.709 0.651 RESID 61 (A): 3.518 0.054 ----- -0.501 0.446 0.812 RESID 62 (A): 1.709 -0.279 ----- 1.028 -2.217 -0.541 RESID 63 (L): -0.321 -0.106 ----- -1.107 -1.695 -0.323 RESID 64 (H): 2.747 -0.457 ----- 1.041 0.047 -0.343 RESID 65 (A): ----- -0.066 ----- 0.394 0.446 ----- RESID 66 (E): -2.629 0.103 ----- -0.337 0.018 -0.294 RESID 68 (P): ----- -0.028 ----- -0.400 0.326 ----- RESID 69 (L): -0.166 -0.219 ----- -0.953 -0.343 0.555 RESID 70 (A): -1.201 -0.706 ----- 0.212 -0.755 -0.478 RESID 71 (G): -3.136 ----- ----- 0.176 ----- -0.066 RESID 72 (L): -1.676 -0.194 ----- 0.404 -1.592 0.092 RESID 73 (P): ----- 0.083 ----- -1.436 -0.757 ----- RESID 74 (V): 1.790 -0.464 ----- 1.885 -0.745 -0.440 RESID 75 (T): -0.756 0.286 ----- 0.242 -59.877 0.801 RESID 76 (R): ----- -0.180 ----- ----- ----- -0.373 RESID 77 (S): -1.276 -0.135 ----- -0.734 -0.343 0.245 RESID 78 (D): -1.530 0.020 ----- 0.758 2.873 -0.800 RESID 79 (A): -2.183 -0.172 ----- -0.312 1.350 -0.496 RESID 80 (R): -3.011 -0.307 ----- 1.946 -0.130 -0.096 RESID 81 (V): -0.667 -0.387 ----- 0.266 -0.060 -0.863 RESID 82 (L): -2.806 0.181 ----- -0.408 0.009 -0.844 RESID 83 (I): 1.307 -0.086 ----- 0.085 0.643 0.215 RESID 84 (F): 2.950 -0.042 ----- 2.723 0.566 0.048 RESID 85 (N): -0.963 0.197 ----- -0.630 -0.801 0.240 RESID 86 (E): -1.345 -0.006 ----- -0.373 0.584 -0.253 RESID 87 (W): 0.364 -0.194 ----- -0.189 -1.519 -0.738 RESID 88 (E): -2.209 -0.320 ----- 0.244 0.535 -0.119 RESID 89 (E): -3.583 0.049 ----- -1.095 0.182 -0.717 RESID 90 (R): 1.943 -0.070 ----- 0.126 1.047 0.139 RESID 91 (K): 0.614 -0.142 ----- -1.248 -0.827 0.474 RESID 92 (K): -0.784 -0.177 ----- 0.175 0.182 -1.037 RESID 93 (S): -1.441 0.049 ----- -1.839 0.152 -0.461 RESID 94 (D): 1.177 -0.402 ----- -1.679 -1.900 -0.953 RESID 95 (P): ----- ----- ----- -0.342 -0.946 ----- RESID 96 (W): -1.284 0.062 ----- 0.722 0.224 -0.653 RESID 97 (L): 2.998 0.783 ----- 1.656 0.472 0.297 RESID 98 (R): 4.566 -0.047 ----- 0.471 -0.639 0.528 RESID 99 (L): 5.199 -0.575 ----- 0.242 -1.034 0.247 RESID 100 (D): -0.589 -0.198 ----- -0.941 -1.713 -0.539 RESID 101 (M): 3.360 -0.139 ----- -0.990 0.413 0.685 RESID 102 (S): -1.830 -0.220 ----- 0.951 0.431 0.332 RESID 103 (D): -2.368 -0.157 ----- -0.523 -1.764 0.003 RESID 104 (K): -2.622 -0.373 ----- 0.953 -0.093 -0.472 RESID 105 (A): -0.469 -0.215 ----- 0.193 -0.416 -0.356 RESID 106 (I): -0.397 -0.433 ----- 1.560 -0.154 0.139 RESID 107 (F): -0.928 -0.328 ----- -1.569 -0.548 0.147 RESID 108 (R): -2.923 -0.114 ----- -0.289 -0.034 -0.699 RESID 109 (R): 0.159 -0.126 ----- -0.355 0.890 -0.632 RESID 110 (Y): -0.894 0.137 ----- -0.511 -0.178 0.576 RESID 111 (P): ----- -0.284 ----- 0.554 -0.698 ----- RESID 112 (H): 1.239 -0.042 ----- 1.299 1.113 -0.192 RESID 113 (L): 0.839 -0.179 ----- -1.198 -0.350 0.075 DATA CS_STAT_INFO N RMS: 2.190 ppm Count: 48 Average Difference: 0.131 +/- 2.209 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 56 Average Difference: 0.097 +/- 0.272 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: 0.980 ppm Count: 53 Average Difference: 0.009 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 8.361 ppm Count: 52 Average Difference: 1.268 +/- 8.345 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 49 Average Difference: 0.142 +/- 0.498 ppm