For BMRB entry 18805: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 5.549 -0.549 RESID 16 (F): C 176.744 176.744 175.934 0.810 RESID 16 (F): CA 57.425 57.425 56.096 1.329 RESID 16 (F): CB 41.475 41.475 41.877 -0.402 RESID 16 (F): H 9.114 9.114 7.522 1.592 RESID 17 (T): N 113.394 113.394 114.121 -0.727 RESID 17 (T): HA 4.552 4.552 4.855 -0.303 RESID 17 (T): C 175.352 175.352 175.399 -0.047 RESID 17 (T): CA 60.392 60.392 59.188 1.204 RESID 17 (T): CB 71.013 71.013 70.003 1.010 RESID 17 (T): H 9.106 9.106 8.613 0.493 RESID 18 (S): HA 4.146 4.146 4.155 -0.009 RESID 18 (S): C 176.860 176.860 175.849 1.011 RESID 18 (S): CA 62.173 62.173 62.248 -0.075 RESID 18 (S): CB 62.172 62.172 63.005 -0.833 RESID 19 (Y): N 121.561 121.561 122.104 -0.543 RESID 19 (Y): HA 4.340 4.340 4.076 0.264 RESID 19 (Y): C 176.860 176.860 177.023 -0.163 RESID 19 (Y): CA 60.736 60.736 62.248 -1.512 RESID 19 (Y): CB 38.557 38.557 38.178 0.378 RESID 19 (Y): H 8.145 8.145 8.743 -0.598 RESID 20 (Q): N 116.967 116.967 118.279 -1.312 RESID 20 (Q): HA 3.359 3.359 3.824 -0.465 RESID 20 (Q): C 177.344 177.344 177.853 -0.509 RESID 20 (Q): CA 59.633 59.633 59.172 0.461 RESID 20 (Q): CB 27.866 27.866 28.225 -0.359 RESID 20 (Q): H 7.545 7.545 8.199 -0.654 RESID 21 (L): N 115.751 115.751 118.908 -3.157 RESID 21 (L): HA 3.532 3.532 3.625 -0.093 RESID 21 (L): C 178.858 178.858 179.162 -0.304 RESID 21 (L): CA 57.774 57.774 57.194 0.580 RESID 21 (L): CB 41.660 41.660 41.230 0.430 RESID 21 (L): H 8.116 8.116 8.104 0.012 RESID 22 (E): N 118.939 118.939 119.954 -1.015 RESID 22 (E): HA 3.876 3.876 3.892 -0.016 RESID 22 (E): C 179.617 179.617 179.038 0.579 RESID 22 (E): CA 59.244 59.244 59.395 -0.151 RESID 22 (E): CB 29.454 29.454 28.877 0.577 RESID 22 (E): H 8.108 8.108 7.998 0.110 RESID 23 (E): N 117.643 117.643 119.075 -1.432 RESID 23 (E): HA 3.699 3.699 3.912 -0.213 RESID 23 (E): C 179.328 179.328 179.154 0.174 RESID 23 (E): CA 58.616 58.616 58.699 -0.083 RESID 23 (E): CB 29.191 29.191 29.199 -0.008 RESID 23 (E): H 7.631 7.631 7.476 0.155 RESID 24 (L): N 122.218 122.218 119.781 2.437 RESID 24 (L): HA 3.490 3.490 3.606 -0.116 RESID 24 (L): C 177.731 177.731 178.940 -1.209 RESID 24 (L): CA 58.732 58.732 57.672 1.060 RESID 24 (L): CB 38.207 38.207 40.535 -2.329 RESID 24 (L): H 7.995 7.995 8.104 -0.109 RESID 25 (E): N 118.406 118.406 118.476 -0.070 RESID 25 (E): HA 4.278 4.278 4.194 0.084 RESID 25 (E): C 179.059 179.059 179.231 -0.172 RESID 25 (E): CA 58.612 58.612 59.437 -0.825 RESID 25 (E): CB 28.957 28.957 29.188 -0.231 RESID 25 (E): H 7.833 7.833 7.565 0.268 RESID 26 (K): N 118.033 118.033 120.114 -2.081 RESID 26 (K): HA 3.978 3.978 4.042 -0.064 RESID 26 (K): C 180.388 180.388 179.395 0.993 RESID 26 (K): CA 59.919 59.919 59.459 0.460 RESID 26 (K): CB 32.821 32.821 32.448 0.373 RESID 26 (K): H 7.795 7.795 7.839 -0.044 RESID 27 (V): N 118.207 118.207 119.528 -1.321 RESID 27 (V): HA 3.853 3.853 3.624 0.229 RESID 27 (V): C 177.057 177.057 177.779 -0.722 RESID 27 (V): CA 66.944 66.944 66.215 0.729 RESID 27 (V): CB 31.034 31.034 31.817 -0.783 RESID 27 (V): H 7.316 7.316 7.825 -0.509 RESID 28 (F): N 122.791 122.791 120.343 2.448 RESID 28 (F): HA 4.744 4.744 4.673 0.071 RESID 28 (F): C 175.721 175.721 177.188 -1.467 RESID 28 (F): CA 61.452 61.452 60.810 0.642 RESID 28 (F): CB 38.872 38.872 39.488 -0.616 RESID 28 (F): H 8.540 8.540 8.081 0.459 RESID 29 (Q): N 112.048 112.048 116.322 -4.274 RESID 29 (Q): HA 3.843 3.843 3.999 -0.156 RESID 29 (Q): C 177.467 177.467 177.311 0.156 RESID 29 (Q): CA 57.595 57.595 57.151 0.444 RESID 29 (Q): CB 28.204 28.204 28.702 -0.498 RESID 29 (Q): H 8.129 8.129 8.205 -0.076 RESID 30 (K): N 118.854 118.854 118.100 0.754 RESID 30 (K): HA 4.260 4.260 4.217 0.043 RESID 30 (K): C 176.920 176.920 176.591 0.329 RESID 30 (K): CA 57.449 57.449 57.474 -0.025 RESID 30 (K): CB 33.450 33.450 33.688 -0.238 RESID 30 (K): H 7.599 7.599 7.498 0.101 RESID 31 (T): N 115.210 115.210 111.008 4.202 RESID 31 (T): HA 4.279 4.279 4.182 0.097 RESID 31 (T): C 171.092 171.092 173.362 -2.270 RESID 31 (T): CA 59.113 59.113 60.772 -1.659 RESID 31 (T): CB 69.375 69.375 70.004 -0.629 RESID 31 (T): H 8.840 8.840 7.708 1.132 RESID 32 (H): N 123.048 123.048 124.981 -1.933 RESID 32 (H): HA 4.343 4.343 4.184 0.159 RESID 32 (H): C 174.598 174.598 174.534 0.064 RESID 32 (H): CA 55.323 55.323 57.320 -1.997 RESID 32 (H): CB 30.975 30.975 29.434 1.541 RESID 32 (H): H 8.342 8.342 8.395 -0.053 RESID 33 (Y): N 114.650 114.650 117.116 -2.466 RESID 33 (Y): HA 4.703 4.703 4.909 -0.206 RESID 33 (Y): C 172.558 172.558 173.179 -0.621 RESID 33 (Y): CA 55.146 55.146 53.302 1.844 RESID 33 (Y): CB 38.868 38.868 37.995 0.873 RESID 33 (Y): H 8.109 8.109 7.249 0.860 RESID 34 (P): HA 4.273 4.273 4.438 -0.165 RESID 34 (P): C 177.097 177.097 176.508 0.589 RESID 34 (P): CA 62.413 62.413 62.610 -0.197 RESID 34 (P): CB 30.790 30.790 32.334 -1.544 RESID 35 (D): N 124.197 124.197 124.410 -0.213 RESID 35 (D): HA 4.447 4.447 4.457 -0.010 RESID 35 (D): C 175.603 175.603 177.532 -1.929 RESID 35 (D): CA 52.685 52.685 54.005 -1.320 RESID 35 (D): CB 40.952 40.952 42.041 -1.089 RESID 35 (D): H 8.547 8.547 8.390 0.157 RESID 36 (V): N 118.006 118.006 119.224 -1.218 RESID 36 (V): HA 3.473 3.473 3.763 -0.290 RESID 36 (V): C 176.268 176.268 176.791 -0.523 RESID 36 (V): CA 66.404 66.404 65.270 1.134 RESID 36 (V): CB 31.419 31.419 31.942 -0.523 RESID 36 (V): H 8.281 8.281 8.424 -0.143 RESID 37 (Y): N 121.225 121.225 119.968 1.257 RESID 37 (Y): HA 4.305 4.305 4.690 -0.385 RESID 37 (Y): C 178.136 178.136 176.877 1.259 RESID 37 (Y): CA 60.808 60.808 60.766 0.042 RESID 37 (Y): CB 37.392 37.392 38.202 -0.810 RESID 37 (Y): H 7.423 7.423 7.853 -0.430 RESID 38 (A): N 122.550 122.550 121.340 1.210 RESID 38 (A): HA 4.071 4.071 3.939 0.132 RESID 38 (A): C 182.258 182.258 179.941 2.317 RESID 38 (A): CA 54.885 54.885 54.810 0.074 RESID 38 (A): CB 18.336 18.336 18.091 0.245 RESID 38 (A): H 8.376 8.376 8.002 0.374 RESID 39 (R): N 117.400 117.400 118.081 -0.681 RESID 39 (R): HA 3.834 3.834 3.957 -0.123 RESID 39 (R): C 178.142 178.142 178.936 -0.794 RESID 39 (R): CA 60.991 60.991 58.632 2.359 RESID 39 (R): CB 31.335 31.335 29.374 1.961 RESID 39 (R): H 8.699 8.699 8.274 0.425 RESID 40 (E): N 121.231 121.231 119.786 1.445 RESID 40 (E): HA 3.943 3.943 3.911 0.032 RESID 40 (E): C 179.598 179.598 178.831 0.767 RESID 40 (E): CA 59.805 59.805 59.577 0.228 RESID 40 (E): CB 29.508 29.508 29.210 0.298 RESID 40 (E): H 8.672 8.672 7.590 1.082 RESID 41 (Q): N 118.662 118.662 117.688 0.974 RESID 41 (Q): HA 3.958 3.958 3.982 -0.024 RESID 41 (Q): C 178.675 178.675 178.767 -0.092 RESID 41 (Q): CA 58.594 58.594 58.054 0.540 RESID 41 (Q): CB 28.396 28.396 28.300 0.096 RESID 41 (Q): H 8.264 8.264 7.790 0.474 RESID 42 (L): N 121.044 121.044 120.379 0.665 RESID 42 (L): HA 4.009 4.009 4.012 -0.003 RESID 42 (L): C 179.727 179.727 177.933 1.794 RESID 42 (L): CA 57.600 57.600 57.002 0.598 RESID 42 (L): CB 42.752 42.752 41.400 1.352 RESID 42 (L): H 7.909 7.909 7.702 0.207 RESID 43 (A): N 124.342 124.342 122.787 1.555 RESID 43 (A): HA 3.697 3.697 4.048 -0.351 RESID 43 (A): C 179.056 179.056 179.733 -0.677 RESID 43 (A): CA 55.561 55.561 54.959 0.602 RESID 43 (A): CB 17.186 17.186 18.751 -1.565 RESID 43 (A): H 8.647 8.647 7.824 0.823 RESID 44 (M): N 115.878 115.878 115.199 0.679 RESID 44 (M): HA 4.262 4.262 4.129 0.133 RESID 44 (M): C 179.154 179.154 178.413 0.741 RESID 44 (M): CA 58.569 58.569 58.339 0.230 RESID 44 (M): CB 32.138 32.138 32.380 -0.242 RESID 44 (M): H 7.926 7.926 7.723 0.203 RESID 45 (R): N 116.503 116.503 118.519 -2.016 RESID 45 (R): HA 4.402 4.402 4.277 0.125 RESID 45 (R): C 177.591 177.591 178.501 -0.910 RESID 45 (R): CA 58.315 58.315 58.197 0.117 RESID 45 (R): CB 30.909 30.909 30.633 0.276 RESID 45 (R): H 7.903 7.903 7.601 0.302 RESID 46 (T): N 105.711 105.711 109.480 -3.769 RESID 46 (T): HA 4.501 4.501 4.399 0.102 RESID 46 (T): C 174.417 174.417 175.085 -0.668 RESID 46 (T): CA 61.808 61.808 62.552 -0.744 RESID 46 (T): CB 70.714 70.714 69.254 1.460 RESID 46 (T): H 7.662 7.662 7.902 -0.240 RESID 47 (D): N 120.391 120.391 119.026 1.365 RESID 47 (D): HA 4.472 4.472 4.305 0.167 RESID 47 (D): C 174.537 174.537 175.224 -0.687 RESID 47 (D): CA 55.933 55.933 55.749 0.184 RESID 47 (D): CB 39.565 39.565 40.262 -0.697 RESID 47 (D): H 7.922 7.922 7.933 -0.011 RESID 48 (L): N 118.406 118.406 119.218 -0.812 RESID 48 (L): HA 4.891 4.891 4.548 0.343 RESID 48 (L): C 176.180 176.180 176.800 -0.620 RESID 48 (L): CA 52.943 52.943 54.318 -1.375 RESID 48 (L): CB 46.638 46.638 43.538 3.100 RESID 48 (L): H 8.072 8.072 7.441 0.631 RESID 49 (T): N 106.891 106.891 111.032 -4.141 RESID 49 (T): HA 4.597 4.597 4.405 0.192 RESID 49 (T): C 175.667 175.667 175.246 0.421 RESID 49 (T): CA 59.573 59.573 60.161 -0.588 RESID 49 (T): CB 71.085 71.085 70.476 0.609 RESID 49 (T): H 7.071 7.071 7.991 -0.920 RESID 50 (E): N 124.013 124.013 121.396 2.617 RESID 50 (E): HA 3.721 3.721 4.037 -0.316 RESID 50 (E): C 178.112 178.112 178.826 -0.714 RESID 50 (E): CA 60.982 60.982 60.089 0.893 RESID 50 (E): CB 28.654 28.654 29.250 -0.596 RESID 50 (E): H 9.271 9.271 8.973 0.298 RESID 51 (A): N 119.708 119.708 120.160 -0.452 RESID 51 (A): HA 4.108 4.108 4.383 -0.275 RESID 51 (A): C 180.493 180.493 180.327 0.166 RESID 51 (A): CA 55.200 55.200 55.014 0.186 RESID 51 (A): CB 18.397 18.397 18.427 -0.030 RESID 51 (A): H 8.377 8.377 8.373 0.004 RESID 52 (R): N 117.740 117.740 117.838 -0.098 RESID 52 (R): HA 4.213 4.213 4.329 -0.116 RESID 52 (R): C 179.734 179.734 178.993 0.741 RESID 52 (R): CA 59.006 59.006 57.984 1.022 RESID 52 (R): CB 30.626 30.626 29.839 0.787 RESID 52 (R): H 7.756 7.756 7.663 0.093 RESID 53 (V): N 120.607 120.607 120.656 -0.049 RESID 53 (V): HA 3.706 3.706 3.940 -0.234 RESID 53 (V): C 177.734 177.734 178.288 -0.554 RESID 53 (V): CA 67.350 67.350 66.158 1.192 RESID 53 (V): CB 31.900 31.900 31.022 0.878 RESID 53 (V): H 8.206 8.206 7.796 0.410 RESID 54 (Q): N 119.441 119.441 119.910 -0.469 RESID 54 (Q): HA 4.401 4.401 4.109 0.292 RESID 54 (Q): C 179.055 179.055 178.958 0.097 RESID 54 (Q): CA 60.036 60.036 59.580 0.456 RESID 54 (Q): CB 28.509 28.509 28.721 -0.212 RESID 54 (Q): H 8.747 8.747 8.185 0.562 RESID 55 (V): N 119.951 119.951 119.541 0.410 RESID 55 (V): HA 3.783 3.783 3.885 -0.102 RESID 55 (V): C 177.751 177.751 178.374 -0.623 RESID 55 (V): CA 66.575 66.575 66.846 -0.271 RESID 55 (V): CB 32.017 32.017 31.612 0.405 RESID 55 (V): H 7.973 7.973 7.765 0.208 RESID 56 (W): N 121.386 121.386 121.600 -0.214 RESID 56 (W): HA 4.075 4.075 4.171 -0.096 RESID 56 (W): C 179.849 179.849 178.046 1.803 RESID 56 (W): CA 63.249 63.249 61.876 1.373 RESID 56 (W): CB 28.266 28.266 29.500 -1.234 RESID 56 (W): H 8.351 8.351 7.927 0.424 RESID 57 (F): N 118.444 118.444 117.180 1.264 RESID 57 (F): HA 3.629 3.629 3.919 -0.290 RESID 57 (F): C 178.058 178.058 178.205 -0.147 RESID 57 (F): CA 63.831 63.831 62.572 1.259 RESID 57 (F): CB 39.161 39.161 39.041 0.120 RESID 57 (F): H 8.924 8.924 8.140 0.784 RESID 58 (Q): N 119.552 119.552 117.968 1.584 RESID 58 (Q): HA 3.958 3.958 4.039 -0.081 RESID 58 (Q): C 179.475 179.475 178.635 0.840 RESID 58 (Q): CA 59.730 59.730 58.935 0.795 RESID 58 (Q): CB 28.108 28.108 28.517 -0.409 RESID 58 (Q): H 8.322 8.322 8.398 -0.076 RESID 59 (N): N 119.095 119.095 117.689 1.406 RESID 59 (N): HA 4.344 4.344 4.440 -0.096 RESID 59 (N): C 177.212 177.212 176.919 0.293 RESID 59 (N): CA 55.536 55.536 55.636 -0.100 RESID 59 (N): CB 37.920 37.920 38.229 -0.309 RESID 59 (N): H 8.158 8.158 7.795 0.363 RESID 60 (R): N 124.480 124.480 120.736 3.744 RESID 60 (R): HA 3.383 3.383 3.635 -0.252 RESID 60 (R): C 179.622 179.622 178.491 1.131 RESID 60 (R): CA 56.532 56.532 57.845 -1.313 RESID 60 (R): CB 27.904 27.904 28.915 -1.011 RESID 60 (R): H 8.494 8.494 8.036 0.458 RESID 61 (R): N 118.870 118.870 117.973 0.897 RESID 61 (R): HA 3.946 3.946 4.284 -0.338 RESID 61 (R): C 178.392 178.392 178.303 0.089 RESID 61 (R): CA 60.599 60.599 59.329 1.270 RESID 61 (R): CB 31.546 31.546 30.069 1.478 RESID 61 (R): H 8.310 8.310 8.131 0.179 RESID 62 (A): N 121.373 121.373 122.559 -1.186 RESID 62 (A): HA 4.163 4.163 4.180 -0.017 RESID 62 (A): C 179.899 179.899 179.976 -0.077 RESID 62 (A): CA 55.109 55.109 54.988 0.121 RESID 62 (A): CB 17.754 17.754 18.178 -0.424 RESID 62 (A): H 7.382 7.382 7.624 -0.242 RESID 63 (K): N 118.540 118.540 119.524 -0.984 RESID 63 (K): HA 3.986 3.986 4.065 -0.079 RESID 63 (K): C 178.259 178.259 178.894 -0.635 RESID 63 (K): CA 58.727 58.727 59.148 -0.421 RESID 63 (K): CB 32.634 32.634 32.233 0.401 RESID 63 (K): H 7.573 7.573 7.527 0.046 RESID 64 (W): N 121.094 121.094 120.641 0.453 RESID 64 (W): HA 4.436 4.436 4.411 0.025 RESID 64 (W): C 177.662 177.662 176.870 0.792 RESID 64 (W): CA 60.130 60.130 60.552 -0.422 RESID 64 (W): CB 29.138 29.138 29.630 -0.492 RESID 64 (W): H 8.032 8.032 7.836 0.196 RESID 65 (R): N 118.674 118.674 116.146 2.528 RESID 65 (R): HA 3.783 3.783 3.947 -0.164 RESID 65 (R): C 177.342 177.342 177.336 0.006 RESID 65 (R): CA 58.290 58.290 57.153 1.137 RESID 65 (R): CB 30.580 30.580 30.066 0.514 RESID 65 (R): H 8.232 8.232 7.672 0.560 RESID 66 (K): N 118.567 118.567 121.060 -2.493 RESID 66 (K): HA 4.122 4.122 4.243 -0.121 RESID 66 (K): C 177.060 177.060 175.771 1.289 RESID 66 (K): CA 57.389 57.389 55.496 1.893 RESID 66 (K): CB 32.659 32.659 30.948 1.712 RESID 66 (K): H 7.591 7.591 7.560 0.031 RESID 67 (R): N 119.185 119.185 123.912 -4.727 RESID 67 (R): HA 4.183 4.183 4.187 -0.004 RESID 67 (R): C 176.830 176.830 176.017 0.813 RESID 67 (R): CA 56.879 56.879 56.191 0.688 RESID 67 (R): CB 30.226 30.226 29.626 0.600 RESID 67 (R): H 7.722 7.722 7.938 -0.216 RESID 68 (E): N 120.614 120.614 127.299 -6.685 RESID 68 (E): HA 4.087 4.087 4.242 -0.155 RESID 68 (E): C 176.803 176.803 175.943 0.860 RESID 68 (E): CA 57.076 57.076 56.012 1.064 RESID 68 (E): CB 30.099 30.099 30.111 -0.012 RESID 68 (E): H 8.157 8.157 8.784 -0.627 RESID 69 (R): N 120.012 120.012 118.017 1.995 RESID 69 (R): C 176.270 176.270 175.485 0.785 RESID 69 (R): CA 66.543 66.543 56.341 10.202 RESID 69 (R): CB 32.203 32.203 28.858 3.345 RESID 69 (R): H 7.974 7.974 7.659 0.315 RESID 70 (F): HA 4.577 4.577 4.390 0.187 RESID 70 (F): CA 58.021 58.021 59.679 -1.658 RESID 70 (F): CB 39.295 39.295 39.867 -0.572 N HA C CA CB H RESID 17 (T): -0.727 -0.303 -0.047 1.204 1.010 0.493 RESID 18 (S): ----- -0.009 1.011 -0.075 -0.833 ----- RESID 19 (Y): -0.543 0.264 -0.163 -1.512 0.378 -0.598 RESID 20 (Q): -1.312 -0.465 -0.509 0.461 -0.359 -0.654 RESID 21 (L): -3.157 -0.093 -0.304 0.580 0.430 0.012 RESID 22 (E): -1.015 -0.016 0.579 -0.151 0.577 0.110 RESID 23 (E): -1.432 -0.213 0.174 -0.083 -0.008 0.155 RESID 24 (L): 2.437 -0.116 -1.209 1.060 -2.329 -0.109 RESID 25 (E): -0.070 0.084 -0.172 -0.825 -0.231 0.268 RESID 26 (K): -2.081 -0.064 0.993 0.460 0.373 -0.044 RESID 27 (V): -1.321 0.229 -0.722 0.729 -0.783 -0.509 RESID 28 (F): 2.448 0.071 -1.467 0.642 -0.616 0.459 RESID 29 (Q): -4.274 -0.156 0.156 0.444 -0.498 -0.076 RESID 30 (K): 0.754 0.043 0.329 -0.025 -0.238 0.101 RESID 31 (T): 4.202 0.097 -2.270 -1.659 -0.629 1.132 RESID 32 (H): -1.933 0.159 0.064 -1.997 1.541 -0.053 RESID 33 (Y): -2.466 -0.206 -0.621 1.844 0.873 0.860 RESID 34 (P): ----- -0.165 0.589 -0.197 -1.544 ----- RESID 35 (D): -0.213 -0.010 -1.929 -1.320 -1.089 0.157 RESID 36 (V): -1.218 -0.290 -0.523 1.134 -0.523 -0.143 RESID 37 (Y): 1.257 -0.385 1.259 0.042 -0.810 -0.430 RESID 38 (A): 1.210 0.132 2.317 0.074 0.245 0.374 RESID 39 (R): -0.681 -0.123 -0.794 2.359 1.961 0.425 RESID 40 (E): 1.445 0.032 0.767 0.228 0.298 1.082 RESID 41 (Q): 0.974 -0.024 -0.092 0.540 0.096 0.474 RESID 42 (L): 0.665 -0.003 1.794 0.598 1.352 0.207 RESID 43 (A): 1.555 -0.351 -0.677 0.602 -1.565 0.823 RESID 44 (M): 0.679 0.133 0.741 0.230 -0.242 0.203 RESID 45 (R): -2.016 0.125 -0.910 0.117 0.276 0.302 RESID 46 (T): -3.769 0.102 -0.668 -0.744 1.460 -0.240 RESID 47 (D): 1.365 0.167 -0.687 0.184 -0.697 -0.011 RESID 48 (L): -0.812 0.343 -0.620 -1.375 3.100 0.631 RESID 49 (T): -4.141 0.192 0.421 -0.588 0.609 -0.920 RESID 50 (E): 2.617 -0.316 -0.714 0.893 -0.596 0.298 RESID 51 (A): -0.452 -0.275 0.166 0.186 -0.030 0.004 RESID 52 (R): -0.098 -0.116 0.741 1.022 0.787 0.093 RESID 53 (V): -0.049 -0.234 -0.554 1.192 0.878 0.410 RESID 54 (Q): -0.469 0.292 0.097 0.456 -0.212 0.562 RESID 55 (V): 0.410 -0.102 -0.623 -0.271 0.405 0.208 RESID 56 (W): -0.214 -0.096 1.803 1.373 -1.234 0.424 RESID 57 (F): 1.264 -0.290 -0.147 1.259 0.120 0.784 RESID 58 (Q): 1.584 -0.081 0.840 0.795 -0.409 -0.076 RESID 59 (N): 1.406 -0.096 0.293 -0.100 -0.309 0.363 RESID 60 (R): 3.744 -0.252 1.131 -1.313 -1.011 0.458 RESID 61 (R): 0.897 -0.338 0.089 1.270 1.478 0.179 RESID 62 (A): -1.186 -0.017 -0.077 0.121 -0.424 -0.242 RESID 63 (K): -0.984 -0.079 -0.635 -0.421 0.401 0.046 RESID 64 (W): 0.453 0.025 0.792 -0.422 -0.492 0.196 RESID 65 (R): 2.528 -0.164 0.006 1.137 0.514 0.560 RESID 66 (K): -2.493 -0.121 1.289 1.893 1.712 0.031 RESID 67 (R): -4.727 -0.004 0.813 0.688 0.600 -0.216 RESID 68 (E): -6.685 -0.155 0.860 1.064 -0.012 -0.627 RESID 69 (R): 1.995 ----- 0.785 10.202 3.345 0.315 RESID 70 (F): ----- 0.187 ----- -1.658 -0.572 ----- DATA CS_STAT_INFO N RMS: 2.187 ppm Count: 51 Average Difference: 0.287 +/- 2.189 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 54 Average Difference: 0.067 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 54 Average Difference: -0.085 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 1.688 ppm Count: 55 Average Difference: -0.431 +/- 1.647 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 55 Average Difference: -0.111 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 52 Average Difference: -0.189 +/- 0.468 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 4.274 0.726 RESID 16 (F): C 176.744 176.744 175.072 1.672 RESID 16 (F): CA 57.425 57.425 58.574 -1.149 RESID 16 (F): CB 41.475 41.475 38.820 2.655 RESID 16 (F): H 9.114 9.114 8.322 0.792 RESID 17 (T): N 113.394 113.394 110.324 3.070 RESID 17 (T): HA 4.552 4.552 4.851 -0.299 RESID 17 (T): C 175.352 175.352 175.788 -0.436 RESID 17 (T): CA 60.392 60.392 60.356 0.036 RESID 17 (T): CB 71.013 71.013 72.019 -1.006 RESID 17 (T): H 9.106 9.106 8.375 0.731 RESID 18 (S): HA 4.146 4.146 4.087 0.059 RESID 18 (S): C 176.860 176.860 176.514 0.346 RESID 18 (S): CA 62.173 62.173 61.721 0.452 RESID 18 (S): CB 62.172 62.172 62.487 -0.315 RESID 19 (Y): N 121.561 121.561 123.734 -2.173 RESID 19 (Y): HA 4.340 4.340 3.975 0.365 RESID 19 (Y): C 176.860 176.860 177.276 -0.416 RESID 19 (Y): CA 60.736 60.736 61.166 -0.430 RESID 19 (Y): CB 38.557 38.557 38.099 0.458 RESID 19 (Y): H 8.145 8.145 8.229 -0.084 RESID 20 (Q): N 116.967 116.967 117.874 -0.907 RESID 20 (Q): HA 3.359 3.359 3.539 -0.180 RESID 20 (Q): C 177.344 177.344 178.130 -0.786 RESID 20 (Q): CA 59.633 59.633 59.087 0.546 RESID 20 (Q): CB 27.866 27.866 28.697 -0.831 RESID 20 (Q): H 7.545 7.545 7.765 -0.220 RESID 21 (L): N 115.751 115.751 119.069 -3.318 RESID 21 (L): HA 3.532 3.532 3.495 0.037 RESID 21 (L): C 178.858 178.858 179.095 -0.237 RESID 21 (L): CA 57.774 57.774 57.435 0.339 RESID 21 (L): CB 41.660 41.660 41.265 0.395 RESID 21 (L): H 8.116 8.116 8.065 0.051 RESID 22 (E): N 118.939 118.939 118.924 0.015 RESID 22 (E): HA 3.876 3.876 3.841 0.035 RESID 22 (E): C 179.617 179.617 179.059 0.558 RESID 22 (E): CA 59.244 59.244 59.085 0.159 RESID 22 (E): CB 29.454 29.454 28.642 0.812 RESID 22 (E): H 8.108 8.108 7.578 0.530 RESID 23 (E): N 117.643 117.643 119.320 -1.677 RESID 23 (E): HA 3.699 3.699 3.881 -0.182 RESID 23 (E): C 179.328 179.328 179.139 0.189 RESID 23 (E): CA 58.616 58.616 58.583 0.033 RESID 23 (E): CB 29.191 29.191 29.018 0.173 RESID 23 (E): H 7.631 7.631 7.458 0.173 RESID 24 (L): N 122.218 122.218 119.424 2.794 RESID 24 (L): HA 3.490 3.490 3.458 0.032 RESID 24 (L): C 177.731 177.731 178.751 -1.020 RESID 24 (L): CA 58.732 58.732 57.883 0.849 RESID 24 (L): CB 38.207 38.207 40.304 -2.097 RESID 24 (L): H 7.995 7.995 7.943 0.052 RESID 25 (E): N 118.406 118.406 118.571 -0.165 RESID 25 (E): HA 4.278 4.278 4.192 0.086 RESID 25 (E): C 179.059 179.059 179.202 -0.143 RESID 25 (E): CA 58.612 58.612 59.456 -0.844 RESID 25 (E): CB 28.957 28.957 29.140 -0.183 RESID 25 (E): H 7.833 7.833 7.702 0.131 RESID 26 (K): N 118.033 118.033 119.698 -1.665 RESID 26 (K): HA 3.978 3.978 4.060 -0.082 RESID 26 (K): C 180.388 180.388 179.523 0.865 RESID 26 (K): CA 59.919 59.919 59.385 0.534 RESID 26 (K): CB 32.821 32.821 32.406 0.415 RESID 26 (K): H 7.795 7.795 7.879 -0.084 RESID 27 (V): N 118.207 118.207 119.140 -0.933 RESID 27 (V): HA 3.853 3.853 3.775 0.078 RESID 27 (V): C 177.057 177.057 177.511 -0.454 RESID 27 (V): CA 66.944 66.944 65.868 1.076 RESID 27 (V): CB 31.034 31.034 32.037 -1.003 RESID 27 (V): H 7.316 7.316 7.456 -0.140 RESID 28 (F): N 122.791 122.791 121.193 1.598 RESID 28 (F): HA 4.744 4.744 4.704 0.040 RESID 28 (F): C 175.721 175.721 176.799 -1.078 RESID 28 (F): CA 61.452 61.452 60.769 0.683 RESID 28 (F): CB 38.872 38.872 39.492 -0.620 RESID 28 (F): H 8.540 8.540 8.022 0.518 RESID 29 (Q): N 112.048 112.048 116.602 -4.554 RESID 29 (Q): HA 3.843 3.843 3.944 -0.101 RESID 29 (Q): C 177.467 177.467 177.429 0.038 RESID 29 (Q): CA 57.595 57.595 57.512 0.083 RESID 29 (Q): CB 28.204 28.204 28.524 -0.320 RESID 29 (Q): H 8.129 8.129 8.275 -0.146 RESID 30 (K): N 118.854 118.854 118.358 0.496 RESID 30 (K): HA 4.260 4.260 4.200 0.060 RESID 30 (K): C 176.920 176.920 177.116 -0.196 RESID 30 (K): CA 57.449 57.449 57.643 -0.194 RESID 30 (K): CB 33.450 33.450 33.492 -0.042 RESID 30 (K): H 7.599 7.599 7.851 -0.252 RESID 31 (T): N 115.210 115.210 112.403 2.807 RESID 31 (T): HA 4.279 4.279 4.485 -0.206 RESID 31 (T): C 171.092 171.092 173.528 -2.436 RESID 31 (T): CA 59.113 59.113 60.102 -0.989 RESID 31 (T): CB 69.375 69.375 70.350 -0.975 RESID 31 (T): H 8.840 8.840 7.939 0.901 RESID 32 (H): N 123.048 123.048 124.929 -1.881 RESID 32 (H): HA 4.343 4.343 4.173 0.170 RESID 32 (H): C 174.598 174.598 174.290 0.308 RESID 32 (H): CA 55.323 55.323 57.145 -1.822 RESID 32 (H): CB 30.975 30.975 29.374 1.601 RESID 32 (H): H 8.342 8.342 8.701 -0.359 RESID 33 (Y): N 114.650 114.650 118.825 -4.175 RESID 33 (Y): HA 4.703 4.703 4.798 -0.095 RESID 33 (Y): C 172.558 172.558 173.941 -1.383 RESID 33 (Y): CA 55.146 55.146 55.238 -0.092 RESID 33 (Y): CB 38.868 38.868 38.573 0.295 RESID 33 (Y): H 8.109 8.109 7.622 0.487 RESID 34 (P): HA 4.273 4.273 4.432 -0.159 RESID 34 (P): C 177.097 177.097 175.936 1.161 RESID 34 (P): CA 62.413 62.413 62.465 -0.052 RESID 34 (P): CB 30.790 30.790 32.504 -1.714 RESID 35 (D): N 124.197 124.197 123.035 1.162 RESID 35 (D): HA 4.447 4.447 4.485 -0.038 RESID 35 (D): C 175.603 175.603 177.990 -2.387 RESID 35 (D): CA 52.685 52.685 54.696 -2.011 RESID 35 (D): CB 40.952 40.952 42.349 -1.397 RESID 35 (D): H 8.547 8.547 8.372 0.175 RESID 36 (V): N 118.006 118.006 121.977 -3.971 RESID 36 (V): HA 3.473 3.473 3.811 -0.338 RESID 36 (V): C 176.268 176.268 177.253 -0.985 RESID 36 (V): CA 66.404 66.404 65.962 0.442 RESID 36 (V): CB 31.419 31.419 31.833 -0.414 RESID 36 (V): H 8.281 8.281 8.525 -0.244 RESID 37 (Y): N 121.225 121.225 120.982 0.243 RESID 37 (Y): HA 4.305 4.305 4.320 -0.015 RESID 37 (Y): C 178.136 178.136 177.076 1.060 RESID 37 (Y): CA 60.808 60.808 61.604 -0.796 RESID 37 (Y): CB 37.392 37.392 37.469 -0.077 RESID 37 (Y): H 7.423 7.423 8.276 -0.853 RESID 38 (A): N 122.550 122.550 121.802 0.748 RESID 38 (A): HA 4.071 4.071 4.074 -0.003 RESID 38 (A): C 182.258 182.258 179.874 2.384 RESID 38 (A): CA 54.885 54.885 55.134 -0.249 RESID 38 (A): CB 18.336 18.336 18.024 0.312 RESID 38 (A): H 8.376 8.376 8.420 -0.044 RESID 39 (R): N 117.400 117.400 118.196 -0.796 RESID 39 (R): HA 3.834 3.834 4.003 -0.169 RESID 39 (R): C 178.142 178.142 179.013 -0.871 RESID 39 (R): CA 60.991 60.991 59.644 1.347 RESID 39 (R): CB 31.335 31.335 30.028 1.307 RESID 39 (R): H 8.699 8.699 8.074 0.625 RESID 40 (E): N 121.231 121.231 119.627 1.604 RESID 40 (E): HA 3.943 3.943 3.950 -0.007 RESID 40 (E): C 179.598 179.598 178.868 0.730 RESID 40 (E): CA 59.805 59.805 59.113 0.692 RESID 40 (E): CB 29.508 29.508 29.022 0.486 RESID 40 (E): H 8.672 8.672 7.756 0.916 RESID 41 (Q): N 118.662 118.662 118.245 0.417 RESID 41 (Q): HA 3.958 3.958 3.940 0.018 RESID 41 (Q): C 178.675 178.675 178.859 -0.184 RESID 41 (Q): CA 58.594 58.594 58.372 0.222 RESID 41 (Q): CB 28.396 28.396 28.577 -0.181 RESID 41 (Q): H 8.264 8.264 7.622 0.642 RESID 42 (L): N 121.044 121.044 120.391 0.653 RESID 42 (L): HA 4.009 4.009 4.040 -0.031 RESID 42 (L): C 179.727 179.727 177.910 1.817 RESID 42 (L): CA 57.600 57.600 57.243 0.357 RESID 42 (L): CB 42.752 42.752 41.628 1.124 RESID 42 (L): H 7.909 7.909 7.788 0.121 RESID 43 (A): N 124.342 124.342 121.918 2.424 RESID 43 (A): HA 3.697 3.697 4.104 -0.407 RESID 43 (A): C 179.056 179.056 179.840 -0.784 RESID 43 (A): CA 55.561 55.561 54.600 0.961 RESID 43 (A): CB 17.186 17.186 18.633 -1.447 RESID 43 (A): H 8.647 8.647 7.915 0.732 RESID 44 (M): N 115.878 115.878 116.232 -0.354 RESID 44 (M): HA 4.262 4.262 4.125 0.137 RESID 44 (M): C 179.154 179.154 178.124 1.030 RESID 44 (M): CA 58.569 58.569 58.712 -0.143 RESID 44 (M): CB 32.138 32.138 32.635 -0.497 RESID 44 (M): H 7.926 7.926 7.718 0.208 RESID 45 (R): N 116.503 116.503 116.383 0.120 RESID 45 (R): HA 4.402 4.402 4.227 0.175 RESID 45 (R): C 177.591 177.591 178.751 -1.160 RESID 45 (R): CA 58.315 58.315 58.137 0.178 RESID 45 (R): CB 30.909 30.909 30.364 0.545 RESID 45 (R): H 7.903 7.903 7.705 0.198 RESID 46 (T): N 105.711 105.711 108.876 -3.165 RESID 46 (T): HA 4.501 4.501 4.339 0.162 RESID 46 (T): C 174.417 174.417 174.466 -0.049 RESID 46 (T): CA 61.808 61.808 62.768 -0.960 RESID 46 (T): CB 70.714 70.714 69.078 1.637 RESID 46 (T): H 7.662 7.662 8.097 -0.435 RESID 47 (D): N 120.391 120.391 117.761 2.630 RESID 47 (D): HA 4.472 4.472 4.383 0.089 RESID 47 (D): C 174.537 174.537 175.724 -1.187 RESID 47 (D): CA 55.933 55.933 55.766 0.168 RESID 47 (D): CB 39.565 39.565 39.306 0.259 RESID 47 (D): H 7.922 7.922 7.964 -0.042 RESID 48 (L): N 118.406 118.406 118.264 0.142 RESID 48 (L): HA 4.891 4.891 4.568 0.323 RESID 48 (L): C 176.180 176.180 176.970 -0.790 RESID 48 (L): CA 52.943 52.943 53.639 -0.695 RESID 48 (L): CB 46.638 46.638 43.308 3.330 RESID 48 (L): H 8.072 8.072 7.489 0.583 RESID 49 (T): N 106.891 106.891 110.542 -3.651 RESID 49 (T): HA 4.597 4.597 4.441 0.156 RESID 49 (T): C 175.667 175.667 175.504 0.163 RESID 49 (T): CA 59.573 59.573 60.953 -1.380 RESID 49 (T): CB 71.085 71.085 70.555 0.530 RESID 49 (T): H 7.071 7.071 7.991 -0.920 RESID 50 (E): N 124.013 124.013 125.510 -1.497 RESID 50 (E): HA 3.721 3.721 3.935 -0.214 RESID 50 (E): C 178.112 178.112 178.185 -0.073 RESID 50 (E): CA 60.982 60.982 60.227 0.755 RESID 50 (E): CB 28.654 28.654 29.443 -0.789 RESID 50 (E): H 9.271 9.271 9.069 0.202 RESID 51 (A): N 119.708 119.708 121.903 -2.195 RESID 51 (A): HA 4.108 4.108 4.154 -0.046 RESID 51 (A): C 180.493 180.493 179.713 0.780 RESID 51 (A): CA 55.200 55.200 55.032 0.168 RESID 51 (A): CB 18.397 18.397 18.102 0.295 RESID 51 (A): H 8.377 8.377 8.400 -0.023 RESID 52 (R): N 117.740 117.740 119.104 -1.364 RESID 52 (R): HA 4.213 4.213 4.215 -0.002 RESID 52 (R): C 179.734 179.734 178.808 0.926 RESID 52 (R): CA 59.006 59.006 59.063 -0.057 RESID 52 (R): CB 30.626 30.626 30.385 0.241 RESID 52 (R): H 7.756 7.756 7.595 0.162 RESID 53 (V): N 120.607 120.607 121.098 -0.491 RESID 53 (V): HA 3.706 3.706 3.794 -0.088 RESID 53 (V): C 177.734 177.734 178.503 -0.769 RESID 53 (V): CA 67.350 67.350 66.662 0.688 RESID 53 (V): CB 31.900 31.900 31.106 0.794 RESID 53 (V): H 8.206 8.206 8.349 -0.143 RESID 54 (Q): N 119.441 119.441 118.489 0.952 RESID 54 (Q): HA 4.401 4.401 4.260 0.141 RESID 54 (Q): C 179.055 179.055 179.097 -0.042 RESID 54 (Q): CA 60.036 60.036 58.986 1.050 RESID 54 (Q): CB 28.509 28.509 28.422 0.087 RESID 54 (Q): H 8.747 8.747 7.923 0.824 RESID 55 (V): N 119.951 119.951 120.111 -0.160 RESID 55 (V): HA 3.783 3.783 3.775 0.008 RESID 55 (V): C 177.751 177.751 177.936 -0.185 RESID 55 (V): CA 66.575 66.575 66.954 -0.379 RESID 55 (V): CB 32.017 32.017 31.395 0.622 RESID 55 (V): H 7.973 7.973 8.097 -0.124 RESID 56 (W): N 121.386 121.386 121.833 -0.447 RESID 56 (W): HA 4.075 4.075 4.136 -0.061 RESID 56 (W): C 179.849 179.849 178.070 1.779 RESID 56 (W): CA 63.249 63.249 61.835 1.414 RESID 56 (W): CB 28.266 28.266 29.382 -1.116 RESID 56 (W): H 8.351 8.351 8.188 0.163 RESID 57 (F): N 118.444 118.444 117.472 0.972 RESID 57 (F): HA 3.629 3.629 3.786 -0.157 RESID 57 (F): C 178.058 178.058 178.375 -0.317 RESID 57 (F): CA 63.831 63.831 62.567 1.264 RESID 57 (F): CB 39.161 39.161 38.666 0.495 RESID 57 (F): H 8.924 8.924 8.467 0.457 RESID 58 (Q): N 119.552 119.552 116.864 2.688 RESID 58 (Q): HA 3.958 3.958 4.031 -0.073 RESID 58 (Q): C 179.475 179.475 178.597 0.878 RESID 58 (Q): CA 59.730 59.730 58.324 1.406 RESID 58 (Q): CB 28.108 28.108 28.144 -0.036 RESID 58 (Q): H 8.322 8.322 8.358 -0.036 RESID 59 (N): N 119.095 119.095 118.853 0.242 RESID 59 (N): HA 4.344 4.344 4.423 -0.079 RESID 59 (N): C 177.212 177.212 177.504 -0.292 RESID 59 (N): CA 55.536 55.536 55.664 -0.128 RESID 59 (N): CB 37.920 37.920 38.494 -0.574 RESID 59 (N): H 8.158 8.158 7.941 0.217 RESID 60 (R): N 124.480 124.480 120.374 4.106 RESID 60 (R): HA 3.383 3.383 3.704 -0.321 RESID 60 (R): C 179.622 179.622 178.763 0.859 RESID 60 (R): CA 56.532 56.532 57.934 -1.402 RESID 60 (R): CB 27.904 27.904 28.930 -1.026 RESID 60 (R): H 8.494 8.494 7.911 0.583 RESID 61 (R): N 118.870 118.870 118.825 0.045 RESID 61 (R): HA 3.946 3.946 4.251 -0.305 RESID 61 (R): C 178.392 178.392 178.562 -0.170 RESID 61 (R): CA 60.599 60.599 59.736 0.863 RESID 61 (R): CB 31.546 31.546 30.140 1.406 RESID 61 (R): H 8.310 8.310 8.305 0.005 RESID 62 (A): N 121.373 121.373 122.438 -1.065 RESID 62 (A): HA 4.163 4.163 4.131 0.032 RESID 62 (A): C 179.899 179.899 178.500 1.399 RESID 62 (A): CA 55.109 55.109 54.880 0.229 RESID 62 (A): CB 17.754 17.754 18.369 -0.615 RESID 62 (A): H 7.382 7.382 7.763 -0.381 RESID 63 (K): N 118.540 118.540 115.617 2.923 RESID 63 (K): HA 3.986 3.986 4.136 -0.150 RESID 63 (K): C 178.259 178.259 179.298 -1.039 RESID 63 (K): CA 58.727 58.727 58.106 0.621 RESID 63 (K): CB 32.634 32.634 32.479 0.155 RESID 63 (K): H 7.573 7.573 7.562 0.011 RESID 64 (W): N 121.094 121.094 121.633 -0.539 RESID 64 (W): HA 4.436 4.436 4.462 -0.026 RESID 64 (W): C 177.662 177.662 176.712 0.950 RESID 64 (W): CA 60.130 60.130 60.149 -0.019 RESID 64 (W): CB 29.138 29.138 29.956 -0.818 RESID 64 (W): H 8.032 8.032 7.946 0.086 RESID 65 (R): N 118.674 118.674 117.158 1.516 RESID 65 (R): HA 3.783 3.783 4.231 -0.448 RESID 65 (R): C 177.342 177.342 176.132 1.210 RESID 65 (R): CA 58.290 58.290 54.944 3.345 RESID 65 (R): CB 30.580 30.580 29.732 0.848 RESID 65 (R): H 8.232 8.232 7.670 0.562 RESID 66 (K): N 118.567 118.567 121.912 -3.345 RESID 66 (K): HA 4.122 4.122 4.146 -0.024 RESID 66 (K): C 177.060 177.060 176.646 0.414 RESID 66 (K): CA 57.389 57.389 56.075 1.314 RESID 66 (K): CB 32.659 32.659 31.858 0.801 RESID 66 (K): H 7.591 7.591 7.147 0.444 RESID 67 (R): N 119.185 119.185 127.482 -8.297 RESID 67 (R): HA 4.183 4.183 4.256 -0.073 RESID 67 (R): C 176.830 176.830 175.508 1.322 RESID 67 (R): CA 56.879 56.879 55.662 1.217 RESID 67 (R): CB 30.226 30.226 31.274 -1.048 RESID 67 (R): H 7.722 7.722 8.307 -0.585 RESID 68 (E): N 120.614 120.614 118.765 1.849 RESID 68 (E): HA 4.087 4.087 4.179 -0.092 RESID 68 (E): C 176.803 176.803 174.748 2.055 RESID 68 (E): CA 57.076 57.076 56.932 0.144 RESID 68 (E): CB 30.099 30.099 29.727 0.372 RESID 68 (E): H 8.157 8.157 8.510 -0.353 RESID 69 (R): N 120.012 120.012 123.467 -3.455 RESID 69 (R): C 176.270 176.270 174.583 1.687 RESID 69 (R): CA 66.543 66.543 55.678 10.865 RESID 69 (R): CB 32.203 32.203 30.593 1.610 RESID 69 (R): H 7.974 7.974 8.395 -0.421 RESID 70 (F): HA 4.577 4.577 4.811 -0.234 RESID 70 (F): CA 58.021 58.021 56.960 1.061 RESID 70 (F): CB 39.295 39.295 40.525 -1.230 N HA C CA CB H RESID 17 (T): 3.070 -0.299 -0.436 0.036 -1.006 0.731 RESID 18 (S): ----- 0.059 0.346 0.452 -0.315 ----- RESID 19 (Y): -2.173 0.365 -0.416 -0.430 0.458 -0.084 RESID 20 (Q): -0.907 -0.180 -0.786 0.546 -0.831 -0.220 RESID 21 (L): -3.318 0.037 -0.237 0.339 0.395 0.051 RESID 22 (E): 0.015 0.035 0.558 0.159 0.812 0.530 RESID 23 (E): -1.677 -0.182 0.189 0.033 0.173 0.173 RESID 24 (L): 2.794 0.032 -1.020 0.849 -2.097 0.052 RESID 25 (E): -0.165 0.086 -0.143 -0.844 -0.183 0.131 RESID 26 (K): -1.665 -0.082 0.865 0.534 0.415 -0.084 RESID 27 (V): -0.933 0.078 -0.454 1.076 -1.003 -0.140 RESID 28 (F): 1.598 0.040 -1.078 0.683 -0.620 0.518 RESID 29 (Q): -4.554 -0.101 0.038 0.083 -0.320 -0.146 RESID 30 (K): 0.496 0.060 -0.196 -0.194 -0.042 -0.252 RESID 31 (T): 2.807 -0.206 -2.436 -0.989 -0.975 0.901 RESID 32 (H): -1.881 0.170 0.308 -1.822 1.601 -0.359 RESID 33 (Y): -4.175 -0.095 -1.383 -0.092 0.295 0.487 RESID 34 (P): ----- -0.159 1.161 -0.052 -1.714 ----- RESID 35 (D): 1.162 -0.038 -2.387 -2.011 -1.397 0.175 RESID 36 (V): -3.971 -0.338 -0.985 0.442 -0.414 -0.244 RESID 37 (Y): 0.243 -0.015 1.060 -0.796 -0.077 -0.853 RESID 38 (A): 0.748 -0.003 2.384 -0.249 0.312 -0.044 RESID 39 (R): -0.796 -0.169 -0.871 1.347 1.307 0.625 RESID 40 (E): 1.604 -0.007 0.730 0.692 0.486 0.916 RESID 41 (Q): 0.417 0.018 -0.184 0.222 -0.181 0.642 RESID 42 (L): 0.653 -0.031 1.817 0.357 1.124 0.121 RESID 43 (A): 2.424 -0.407 -0.784 0.961 -1.447 0.732 RESID 44 (M): -0.354 0.137 1.030 -0.143 -0.497 0.208 RESID 45 (R): 0.120 0.175 -1.160 0.178 0.545 0.198 RESID 46 (T): -3.165 0.162 -0.049 -0.960 1.637 -0.435 RESID 47 (D): 2.630 0.089 -1.187 0.168 0.259 -0.042 RESID 48 (L): 0.142 0.323 -0.790 -0.695 3.330 0.583 RESID 49 (T): -3.651 0.156 0.163 -1.380 0.530 -0.920 RESID 50 (E): -1.497 -0.214 -0.073 0.755 -0.789 0.202 RESID 51 (A): -2.195 -0.046 0.780 0.168 0.295 -0.023 RESID 52 (R): -1.364 -0.002 0.926 -0.057 0.241 0.162 RESID 53 (V): -0.491 -0.088 -0.769 0.688 0.794 -0.143 RESID 54 (Q): 0.952 0.141 -0.042 1.050 0.087 0.824 RESID 55 (V): -0.160 0.008 -0.185 -0.379 0.622 -0.124 RESID 56 (W): -0.447 -0.061 1.779 1.414 -1.116 0.163 RESID 57 (F): 0.972 -0.157 -0.317 1.264 0.495 0.457 RESID 58 (Q): 2.688 -0.073 0.878 1.406 -0.036 -0.036 RESID 59 (N): 0.242 -0.079 -0.292 -0.128 -0.574 0.217 RESID 60 (R): 4.106 -0.321 0.859 -1.402 -1.026 0.583 RESID 61 (R): 0.045 -0.305 -0.170 0.863 1.406 0.005 RESID 62 (A): -1.065 0.032 1.399 0.229 -0.615 -0.381 RESID 63 (K): 2.923 -0.150 -1.039 0.621 0.155 0.011 RESID 64 (W): -0.539 -0.026 0.950 -0.019 -0.818 0.086 RESID 65 (R): 1.516 -0.448 1.210 3.345 0.848 0.562 RESID 66 (K): -3.345 -0.024 0.414 1.314 0.801 0.444 RESID 67 (R): -8.297 -0.073 1.322 1.217 -1.048 -0.585 RESID 68 (E): 1.849 -0.092 2.055 0.144 0.372 -0.353 RESID 69 (R): -3.455 ----- 1.687 10.865 1.610 -0.421 RESID 70 (F): ----- -0.234 ----- 1.061 -1.230 ----- DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 51 Average Difference: 0.393 +/- 2.390 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 54 Average Difference: 0.033 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 54 Average Difference: -0.124 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.738 ppm Count: 55 Average Difference: -0.396 +/- 1.708 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 55 Average Difference: -0.067 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 52 Average Difference: -0.123 +/- 0.432 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 4.455 0.545 RESID 16 (F): C 176.744 176.744 175.170 1.574 RESID 16 (F): CA 57.425 57.425 58.179 -0.755 RESID 16 (F): CB 41.475 41.475 38.450 3.025 RESID 16 (F): H 9.114 9.114 8.238 0.876 RESID 17 (T): N 113.394 113.394 112.712 0.682 RESID 17 (T): HA 4.552 4.552 4.731 -0.179 RESID 17 (T): C 175.352 175.352 174.835 0.517 RESID 17 (T): CA 60.392 60.392 59.703 0.689 RESID 17 (T): CB 71.013 71.013 70.245 0.768 RESID 17 (T): H 9.106 9.106 8.448 0.658 RESID 18 (S): HA 4.146 4.146 4.198 -0.052 RESID 18 (S): C 176.860 176.860 176.072 0.788 RESID 18 (S): CA 62.173 62.173 61.588 0.585 RESID 18 (S): CB 62.172 62.172 63.059 -0.887 RESID 19 (Y): N 121.561 121.561 122.327 -0.766 RESID 19 (Y): HA 4.340 4.340 4.146 0.194 RESID 19 (Y): C 176.860 176.860 177.315 -0.455 RESID 19 (Y): CA 60.736 60.736 61.919 -1.183 RESID 19 (Y): CB 38.557 38.557 37.856 0.701 RESID 19 (Y): H 8.145 8.145 8.524 -0.379 RESID 20 (Q): N 116.967 116.967 117.275 -0.308 RESID 20 (Q): HA 3.359 3.359 3.686 -0.327 RESID 20 (Q): C 177.344 177.344 178.121 -0.777 RESID 20 (Q): CA 59.633 59.633 59.317 0.316 RESID 20 (Q): CB 27.866 27.866 28.451 -0.585 RESID 20 (Q): H 7.545 7.545 8.401 -0.856 RESID 21 (L): N 115.751 115.751 119.255 -3.504 RESID 21 (L): HA 3.532 3.532 3.547 -0.015 RESID 21 (L): C 178.858 178.858 178.731 0.127 RESID 21 (L): CA 57.774 57.774 58.094 -0.320 RESID 21 (L): CB 41.660 41.660 41.330 0.330 RESID 21 (L): H 8.116 8.116 8.270 -0.154 RESID 22 (E): N 118.939 118.939 119.150 -0.211 RESID 22 (E): HA 3.876 3.876 3.887 -0.011 RESID 22 (E): C 179.617 179.617 179.256 0.361 RESID 22 (E): CA 59.244 59.244 59.567 -0.323 RESID 22 (E): CB 29.454 29.454 29.172 0.282 RESID 22 (E): H 8.108 8.108 7.874 0.234 RESID 23 (E): N 117.643 117.643 118.714 -1.071 RESID 23 (E): HA 3.699 3.699 4.011 -0.312 RESID 23 (E): C 179.328 179.328 179.092 0.236 RESID 23 (E): CA 58.616 58.616 58.058 0.558 RESID 23 (E): CB 29.191 29.191 29.221 -0.030 RESID 23 (E): H 7.631 7.631 7.428 0.203 RESID 24 (L): N 122.218 122.218 120.417 1.801 RESID 24 (L): HA 3.490 3.490 3.503 -0.013 RESID 24 (L): C 177.731 177.731 178.536 -0.805 RESID 24 (L): CA 58.732 58.732 57.850 0.882 RESID 24 (L): CB 38.207 38.207 40.450 -2.243 RESID 24 (L): H 7.995 7.995 7.764 0.231 RESID 25 (E): N 118.406 118.406 118.189 0.217 RESID 25 (E): HA 4.278 4.278 4.052 0.226 RESID 25 (E): C 179.059 179.059 179.073 -0.014 RESID 25 (E): CA 58.612 58.612 59.569 -0.957 RESID 25 (E): CB 28.957 28.957 29.022 -0.065 RESID 25 (E): H 7.833 7.833 8.059 -0.226 RESID 26 (K): N 118.033 118.033 119.455 -1.422 RESID 26 (K): HA 3.978 3.978 3.996 -0.018 RESID 26 (K): C 180.388 180.388 179.226 1.162 RESID 26 (K): CA 59.919 59.919 59.308 0.611 RESID 26 (K): CB 32.821 32.821 32.317 0.504 RESID 26 (K): H 7.795 7.795 7.413 0.382 RESID 27 (V): N 118.207 118.207 118.296 -0.089 RESID 27 (V): HA 3.853 3.853 3.690 0.163 RESID 27 (V): C 177.057 177.057 178.111 -1.054 RESID 27 (V): CA 66.944 66.944 65.773 1.171 RESID 27 (V): CB 31.034 31.034 31.702 -0.668 RESID 27 (V): H 7.316 7.316 7.373 -0.057 RESID 28 (F): N 122.791 122.791 120.876 1.915 RESID 28 (F): HA 4.744 4.744 4.792 -0.048 RESID 28 (F): C 175.721 175.721 176.881 -1.160 RESID 28 (F): CA 61.452 61.452 60.786 0.666 RESID 28 (F): CB 38.872 38.872 39.653 -0.781 RESID 28 (F): H 8.540 8.540 7.957 0.583 RESID 29 (Q): N 112.048 112.048 116.965 -4.917 RESID 29 (Q): HA 3.843 3.843 4.075 -0.232 RESID 29 (Q): C 177.467 177.467 177.502 -0.035 RESID 29 (Q): CA 57.595 57.595 57.346 0.249 RESID 29 (Q): CB 28.204 28.204 28.599 -0.395 RESID 29 (Q): H 8.129 8.129 7.923 0.206 RESID 30 (K): N 118.854 118.854 118.055 0.799 RESID 30 (K): HA 4.260 4.260 4.188 0.072 RESID 30 (K): C 176.920 176.920 177.014 -0.094 RESID 30 (K): CA 57.449 57.449 57.568 -0.119 RESID 30 (K): CB 33.450 33.450 33.559 -0.109 RESID 30 (K): H 7.599 7.599 7.707 -0.108 RESID 31 (T): N 115.210 115.210 111.662 3.548 RESID 31 (T): HA 4.279 4.279 4.234 0.045 RESID 31 (T): C 171.092 171.092 173.455 -2.363 RESID 31 (T): CA 59.113 59.113 60.282 -1.169 RESID 31 (T): CB 69.375 69.375 69.945 -0.570 RESID 31 (T): H 8.840 8.840 7.917 0.923 RESID 32 (H): N 123.048 123.048 124.473 -1.425 RESID 32 (H): HA 4.343 4.343 3.986 0.357 RESID 32 (H): C 174.598 174.598 174.311 0.287 RESID 32 (H): CA 55.323 55.323 58.172 -2.849 RESID 32 (H): CB 30.975 30.975 29.684 1.291 RESID 32 (H): H 8.342 8.342 8.567 -0.225 RESID 33 (Y): N 114.650 114.650 116.137 -1.487 RESID 33 (Y): HA 4.703 4.703 4.936 -0.233 RESID 33 (Y): C 172.558 172.558 172.888 -0.330 RESID 33 (Y): CA 55.146 55.146 53.373 1.773 RESID 33 (Y): CB 38.868 38.868 37.737 1.131 RESID 33 (Y): H 8.109 8.109 7.398 0.711 RESID 34 (P): HA 4.273 4.273 4.333 -0.060 RESID 34 (P): C 177.097 177.097 176.130 0.967 RESID 34 (P): CA 62.413 62.413 62.295 0.118 RESID 34 (P): CB 30.790 30.790 31.918 -1.127 RESID 35 (D): N 124.197 124.197 123.879 0.318 RESID 35 (D): HA 4.447 4.447 4.438 0.009 RESID 35 (D): C 175.603 175.603 177.675 -2.072 RESID 35 (D): CA 52.685 52.685 53.997 -1.312 RESID 35 (D): CB 40.952 40.952 42.106 -1.154 RESID 35 (D): H 8.547 8.547 8.421 0.126 RESID 36 (V): N 118.006 118.006 119.509 -1.503 RESID 36 (V): HA 3.473 3.473 3.755 -0.282 RESID 36 (V): C 176.268 176.268 176.963 -0.695 RESID 36 (V): CA 66.404 66.404 65.338 1.066 RESID 36 (V): CB 31.419 31.419 31.635 -0.216 RESID 36 (V): H 8.281 8.281 8.532 -0.251 RESID 37 (Y): N 121.225 121.225 120.291 0.934 RESID 37 (Y): HA 4.305 4.305 4.250 0.055 RESID 37 (Y): C 178.136 178.136 176.553 1.583 RESID 37 (Y): CA 60.808 60.808 61.376 -0.568 RESID 37 (Y): CB 37.392 37.392 38.325 -0.933 RESID 37 (Y): H 7.423 7.423 7.787 -0.364 RESID 38 (A): N 122.550 122.550 122.458 0.092 RESID 38 (A): HA 4.071 4.071 4.408 -0.337 RESID 38 (A): C 182.258 182.258 179.825 2.433 RESID 38 (A): CA 54.885 54.885 54.352 0.533 RESID 38 (A): CB 18.336 18.336 18.461 -0.125 RESID 38 (A): H 8.376 8.376 8.062 0.314 RESID 39 (R): N 117.400 117.400 117.851 -0.451 RESID 39 (R): HA 3.834 3.834 3.965 -0.131 RESID 39 (R): C 178.142 178.142 178.784 -0.642 RESID 39 (R): CA 60.991 60.991 59.397 1.594 RESID 39 (R): CB 31.335 31.335 30.009 1.326 RESID 39 (R): H 8.699 8.699 8.202 0.497 RESID 40 (E): N 121.231 121.231 119.926 1.305 RESID 40 (E): HA 3.943 3.943 3.948 -0.005 RESID 40 (E): C 179.598 179.598 178.847 0.751 RESID 40 (E): CA 59.805 59.805 59.345 0.460 RESID 40 (E): CB 29.508 29.508 29.009 0.499 RESID 40 (E): H 8.672 8.672 7.648 1.024 RESID 41 (Q): N 118.662 118.662 118.272 0.390 RESID 41 (Q): HA 3.958 3.958 3.913 0.045 RESID 41 (Q): C 178.675 178.675 178.799 -0.124 RESID 41 (Q): CA 58.594 58.594 58.373 0.221 RESID 41 (Q): CB 28.396 28.396 28.535 -0.139 RESID 41 (Q): H 8.264 8.264 7.554 0.710 RESID 42 (L): N 121.044 121.044 119.611 1.433 RESID 42 (L): HA 4.009 4.009 4.056 -0.047 RESID 42 (L): C 179.727 179.727 177.965 1.762 RESID 42 (L): CA 57.600 57.600 56.877 0.723 RESID 42 (L): CB 42.752 42.752 41.667 1.085 RESID 42 (L): H 7.909 7.909 7.471 0.438 RESID 43 (A): N 124.342 124.342 122.573 1.769 RESID 43 (A): HA 3.697 3.697 4.203 -0.506 RESID 43 (A): C 179.056 179.056 179.482 -0.426 RESID 43 (A): CA 55.561 55.561 54.603 0.958 RESID 43 (A): CB 17.186 17.186 18.719 -1.533 RESID 43 (A): H 8.647 8.647 8.088 0.559 RESID 44 (M): N 115.878 115.878 115.504 0.374 RESID 44 (M): HA 4.262 4.262 4.332 -0.070 RESID 44 (M): C 179.154 179.154 177.589 1.565 RESID 44 (M): CA 58.569 58.569 56.045 2.524 RESID 44 (M): CB 32.138 32.138 31.343 0.795 RESID 44 (M): H 7.926 7.926 8.004 -0.078 RESID 45 (R): N 116.503 116.503 118.921 -2.418 RESID 45 (R): HA 4.402 4.402 4.488 -0.086 RESID 45 (R): C 177.591 177.591 178.434 -0.843 RESID 45 (R): CA 58.315 58.315 57.798 0.517 RESID 45 (R): CB 30.909 30.909 30.745 0.164 RESID 45 (R): H 7.903 7.903 7.678 0.225 RESID 46 (T): N 105.711 105.711 108.361 -2.650 RESID 46 (T): HA 4.501 4.501 4.484 0.017 RESID 46 (T): C 174.417 174.417 174.954 -0.537 RESID 46 (T): CA 61.808 61.808 62.333 -0.525 RESID 46 (T): CB 70.714 70.714 69.801 0.913 RESID 46 (T): H 7.662 7.662 8.011 -0.349 RESID 47 (D): N 120.391 120.391 118.295 2.096 RESID 47 (D): HA 4.472 4.472 4.318 0.154 RESID 47 (D): C 174.537 174.537 175.245 -0.708 RESID 47 (D): CA 55.933 55.933 56.000 -0.067 RESID 47 (D): CB 39.565 39.565 39.286 0.279 RESID 47 (D): H 7.922 7.922 8.205 -0.283 RESID 48 (L): N 118.406 118.406 119.324 -0.918 RESID 48 (L): HA 4.891 4.891 4.484 0.407 RESID 48 (L): C 176.180 176.180 177.323 -1.143 RESID 48 (L): CA 52.943 52.943 54.625 -1.682 RESID 48 (L): CB 46.638 46.638 42.897 3.741 RESID 48 (L): H 8.072 8.072 7.347 0.725 RESID 49 (T): N 106.891 106.891 117.001 -10.110 RESID 49 (T): HA 4.597 4.597 4.395 0.202 RESID 49 (T): C 175.667 175.667 176.065 -0.398 RESID 49 (T): CA 59.573 59.573 61.885 -2.312 RESID 49 (T): CB 71.085 71.085 69.890 1.195 RESID 49 (T): H 7.071 7.071 8.266 -1.195 RESID 50 (E): N 124.013 124.013 124.702 -0.689 RESID 50 (E): HA 3.721 3.721 3.878 -0.157 RESID 50 (E): C 178.112 178.112 178.554 -0.442 RESID 50 (E): CA 60.982 60.982 60.757 0.225 RESID 50 (E): CB 28.654 28.654 29.384 -0.730 RESID 50 (E): H 9.271 9.271 9.055 0.216 RESID 51 (A): N 119.708 119.708 121.824 -2.116 RESID 51 (A): HA 4.108 4.108 4.152 -0.044 RESID 51 (A): C 180.493 180.493 179.997 0.496 RESID 51 (A): CA 55.200 55.200 55.304 -0.104 RESID 51 (A): CB 18.397 18.397 18.146 0.251 RESID 51 (A): H 8.377 8.377 8.477 -0.100 RESID 52 (R): N 117.740 117.740 118.870 -1.130 RESID 52 (R): HA 4.213 4.213 4.229 -0.016 RESID 52 (R): C 179.734 179.734 179.220 0.514 RESID 52 (R): CA 59.006 59.006 59.093 -0.087 RESID 52 (R): CB 30.626 30.626 30.226 0.400 RESID 52 (R): H 7.756 7.756 7.867 -0.111 RESID 53 (V): N 120.607 120.607 120.750 -0.143 RESID 53 (V): HA 3.706 3.706 3.685 0.021 RESID 53 (V): C 177.734 177.734 177.993 -0.259 RESID 53 (V): CA 67.350 67.350 66.838 0.512 RESID 53 (V): CB 31.900 31.900 31.577 0.323 RESID 53 (V): H 8.206 8.206 8.391 -0.185 RESID 54 (Q): N 119.441 119.441 118.737 0.704 RESID 54 (Q): HA 4.401 4.401 4.105 0.296 RESID 54 (Q): C 179.055 179.055 178.932 0.123 RESID 54 (Q): CA 60.036 60.036 59.365 0.671 RESID 54 (Q): CB 28.509 28.509 28.757 -0.248 RESID 54 (Q): H 8.747 8.747 7.923 0.824 RESID 55 (V): N 119.951 119.951 119.848 0.103 RESID 55 (V): HA 3.783 3.783 3.797 -0.014 RESID 55 (V): C 177.751 177.751 177.553 0.198 RESID 55 (V): CA 66.575 66.575 67.207 -0.632 RESID 55 (V): CB 32.017 32.017 31.426 0.591 RESID 55 (V): H 7.973 7.973 8.388 -0.415 RESID 56 (W): N 121.386 121.386 121.602 -0.216 RESID 56 (W): HA 4.075 4.075 4.201 -0.126 RESID 56 (W): C 179.849 179.849 178.158 1.691 RESID 56 (W): CA 63.249 63.249 61.811 1.438 RESID 56 (W): CB 28.266 28.266 29.363 -1.097 RESID 56 (W): H 8.351 8.351 7.830 0.521 RESID 57 (F): N 118.444 118.444 117.118 1.326 RESID 57 (F): HA 3.629 3.629 4.020 -0.391 RESID 57 (F): C 178.058 178.058 178.356 -0.298 RESID 57 (F): CA 63.831 63.831 62.535 1.296 RESID 57 (F): CB 39.161 39.161 38.884 0.277 RESID 57 (F): H 8.924 8.924 8.244 0.680 RESID 58 (Q): N 119.552 119.552 118.301 1.251 RESID 58 (Q): HA 3.958 3.958 4.045 -0.087 RESID 58 (Q): C 179.475 179.475 178.485 0.990 RESID 58 (Q): CA 59.730 59.730 59.247 0.483 RESID 58 (Q): CB 28.108 28.108 28.400 -0.292 RESID 58 (Q): H 8.322 8.322 8.641 -0.319 RESID 59 (N): N 119.095 119.095 118.266 0.829 RESID 59 (N): HA 4.344 4.344 4.430 -0.086 RESID 59 (N): C 177.212 177.212 177.696 -0.484 RESID 59 (N): CA 55.536 55.536 56.024 -0.488 RESID 59 (N): CB 37.920 37.920 38.066 -0.146 RESID 59 (N): H 8.158 8.158 8.171 -0.013 RESID 60 (R): N 124.480 124.480 120.979 3.501 RESID 60 (R): HA 3.383 3.383 3.751 -0.368 RESID 60 (R): C 179.622 179.622 178.900 0.722 RESID 60 (R): CA 56.532 56.532 58.665 -2.133 RESID 60 (R): CB 27.904 27.904 29.011 -1.107 RESID 60 (R): H 8.494 8.494 7.725 0.769 RESID 61 (R): N 118.870 118.870 119.590 -0.720 RESID 61 (R): HA 3.946 3.946 4.340 -0.394 RESID 61 (R): C 178.392 178.392 178.818 -0.426 RESID 61 (R): CA 60.599 60.599 59.581 1.018 RESID 61 (R): CB 31.546 31.546 30.167 1.379 RESID 61 (R): H 8.310 8.310 8.441 -0.131 RESID 62 (A): N 121.373 121.373 121.587 -0.214 RESID 62 (A): HA 4.163 4.163 4.228 -0.065 RESID 62 (A): C 179.899 179.899 179.041 0.858 RESID 62 (A): CA 55.109 55.109 54.616 0.493 RESID 62 (A): CB 17.754 17.754 18.593 -0.839 RESID 62 (A): H 7.382 7.382 8.225 -0.843 RESID 63 (K): N 118.540 118.540 116.191 2.349 RESID 63 (K): HA 3.986 3.986 4.241 -0.255 RESID 63 (K): C 178.259 178.259 178.517 -0.258 RESID 63 (K): CA 58.727 58.727 58.632 0.095 RESID 63 (K): CB 32.634 32.634 32.852 -0.218 RESID 63 (K): H 7.573 7.573 7.834 -0.261 RESID 64 (W): N 121.094 121.094 122.614 -1.520 RESID 64 (W): HA 4.436 4.436 4.390 0.046 RESID 64 (W): C 177.662 177.662 177.280 0.382 RESID 64 (W): CA 60.130 60.130 60.666 -0.536 RESID 64 (W): CB 29.138 29.138 30.311 -1.173 RESID 64 (W): H 8.032 8.032 8.109 -0.077 RESID 65 (R): N 118.674 118.674 121.569 -2.895 RESID 65 (R): HA 3.783 3.783 4.061 -0.278 RESID 65 (R): C 177.342 177.342 175.107 2.235 RESID 65 (R): CA 58.290 58.290 56.033 2.257 RESID 65 (R): CB 30.580 30.580 28.885 1.695 RESID 65 (R): H 8.232 8.232 8.044 0.188 RESID 66 (K): N 118.567 118.567 120.740 -2.173 RESID 66 (K): HA 4.122 4.122 4.409 -0.287 RESID 66 (K): C 177.060 177.060 175.586 1.474 RESID 66 (K): CA 57.389 57.389 55.288 2.101 RESID 66 (K): CB 32.659 32.659 34.173 -1.514 RESID 66 (K): H 7.591 7.591 7.479 0.112 RESID 67 (R): N 119.185 119.185 120.851 -1.666 RESID 67 (R): HA 4.183 4.183 4.135 0.048 RESID 67 (R): C 176.830 176.830 177.028 -0.198 RESID 67 (R): CA 56.879 56.879 56.945 -0.066 RESID 67 (R): CB 30.226 30.226 30.541 -0.315 RESID 67 (R): H 7.722 7.722 8.537 -0.815 RESID 68 (E): N 120.614 120.614 121.322 -0.708 RESID 68 (E): HA 4.087 4.087 4.336 -0.249 RESID 68 (E): C 176.803 176.803 176.066 0.737 RESID 68 (E): CA 57.076 57.076 56.637 0.439 RESID 68 (E): CB 30.099 30.099 30.302 -0.202 RESID 68 (E): H 8.157 8.157 8.323 -0.166 RESID 69 (R): N 120.012 120.012 126.256 -6.244 RESID 69 (R): C 176.270 176.270 177.363 -1.093 RESID 69 (R): CA 66.543 66.543 57.163 9.380 RESID 69 (R): CB 32.203 32.203 30.954 1.249 RESID 69 (R): H 7.974 7.974 8.717 -0.743 RESID 70 (F): HA 4.577 4.577 4.283 0.294 RESID 70 (F): CA 58.021 58.021 60.144 -2.123 RESID 70 (F): CB 39.295 39.295 38.781 0.514 N HA C CA CB H RESID 17 (T): 0.682 -0.179 0.517 0.689 0.768 0.658 RESID 18 (S): ----- -0.052 0.788 0.585 -0.887 ----- RESID 19 (Y): -0.766 0.194 -0.455 -1.183 0.701 -0.379 RESID 20 (Q): -0.308 -0.327 -0.777 0.316 -0.585 -0.856 RESID 21 (L): -3.504 -0.015 0.127 -0.320 0.330 -0.154 RESID 22 (E): -0.211 -0.011 0.361 -0.323 0.282 0.234 RESID 23 (E): -1.071 -0.312 0.236 0.558 -0.030 0.203 RESID 24 (L): 1.801 -0.013 -0.805 0.882 -2.243 0.231 RESID 25 (E): 0.217 0.226 -0.014 -0.957 -0.065 -0.226 RESID 26 (K): -1.422 -0.018 1.162 0.611 0.504 0.382 RESID 27 (V): -0.089 0.163 -1.054 1.171 -0.668 -0.057 RESID 28 (F): 1.915 -0.048 -1.160 0.666 -0.781 0.583 RESID 29 (Q): -4.917 -0.232 -0.035 0.249 -0.395 0.206 RESID 30 (K): 0.799 0.072 -0.094 -0.119 -0.109 -0.108 RESID 31 (T): 3.548 0.045 -2.363 -1.169 -0.570 0.923 RESID 32 (H): -1.425 0.357 0.287 -2.849 1.291 -0.225 RESID 33 (Y): -1.487 -0.233 -0.330 1.773 1.131 0.711 RESID 34 (P): ----- -0.060 0.967 0.118 -1.127 ----- RESID 35 (D): 0.318 0.009 -2.072 -1.312 -1.154 0.126 RESID 36 (V): -1.503 -0.282 -0.695 1.066 -0.216 -0.251 RESID 37 (Y): 0.934 0.055 1.583 -0.568 -0.933 -0.364 RESID 38 (A): 0.092 -0.337 2.433 0.533 -0.125 0.314 RESID 39 (R): -0.451 -0.131 -0.642 1.594 1.326 0.497 RESID 40 (E): 1.305 -0.005 0.751 0.460 0.499 1.024 RESID 41 (Q): 0.390 0.045 -0.124 0.221 -0.139 0.710 RESID 42 (L): 1.433 -0.047 1.762 0.723 1.085 0.438 RESID 43 (A): 1.769 -0.506 -0.426 0.958 -1.533 0.559 RESID 44 (M): 0.374 -0.070 1.565 2.524 0.795 -0.078 RESID 45 (R): -2.418 -0.086 -0.843 0.517 0.164 0.225 RESID 46 (T): -2.650 0.017 -0.537 -0.525 0.913 -0.349 RESID 47 (D): 2.096 0.154 -0.708 -0.067 0.279 -0.283 RESID 48 (L): -0.918 0.407 -1.143 -1.682 3.741 0.725 RESID 49 (T): -10.110 0.202 -0.398 -2.312 1.195 -1.195 RESID 50 (E): -0.689 -0.157 -0.442 0.225 -0.730 0.216 RESID 51 (A): -2.116 -0.044 0.496 -0.104 0.251 -0.100 RESID 52 (R): -1.130 -0.016 0.514 -0.087 0.400 -0.111 RESID 53 (V): -0.143 0.021 -0.259 0.512 0.323 -0.185 RESID 54 (Q): 0.704 0.296 0.123 0.671 -0.248 0.824 RESID 55 (V): 0.103 -0.014 0.198 -0.632 0.591 -0.415 RESID 56 (W): -0.216 -0.126 1.691 1.438 -1.097 0.521 RESID 57 (F): 1.326 -0.391 -0.298 1.296 0.277 0.680 RESID 58 (Q): 1.251 -0.087 0.990 0.483 -0.292 -0.319 RESID 59 (N): 0.829 -0.086 -0.484 -0.488 -0.146 -0.013 RESID 60 (R): 3.501 -0.368 0.722 -2.133 -1.107 0.769 RESID 61 (R): -0.720 -0.394 -0.426 1.018 1.379 -0.131 RESID 62 (A): -0.214 -0.065 0.858 0.493 -0.839 -0.843 RESID 63 (K): 2.349 -0.255 -0.258 0.095 -0.218 -0.261 RESID 64 (W): -1.520 0.046 0.382 -0.536 -1.173 -0.077 RESID 65 (R): -2.895 -0.278 2.235 2.257 1.695 0.188 RESID 66 (K): -2.173 -0.287 1.474 2.101 -1.514 0.112 RESID 67 (R): -1.666 0.048 -0.198 -0.066 -0.315 -0.815 RESID 68 (E): -0.708 -0.249 0.737 0.439 -0.202 -0.166 RESID 69 (R): -6.244 ----- -1.093 9.380 1.249 -0.743 RESID 70 (F): ----- 0.294 ----- -2.123 0.514 ----- DATA CS_STAT_INFO N RMS: 2.356 ppm Count: 51 Average Difference: 0.509 +/- 2.323 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 54 Average Difference: 0.048 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 54 Average Difference: -0.119 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.687 ppm Count: 55 Average Difference: -0.297 +/- 1.676 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 55 Average Difference: -0.096 +/- 1.071 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 52 Average Difference: -0.081 +/- 0.509 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 5.158 -0.158 RESID 16 (F): C 176.744 176.744 175.919 0.825 RESID 16 (F): CA 57.425 57.425 56.294 1.131 RESID 16 (F): CB 41.475 41.475 42.079 -0.604 RESID 16 (F): H 9.114 9.114 7.610 1.504 RESID 17 (T): N 113.394 113.394 112.958 0.436 RESID 17 (T): HA 4.552 4.552 4.776 -0.224 RESID 17 (T): C 175.352 175.352 175.415 -0.063 RESID 17 (T): CA 60.392 60.392 60.141 0.251 RESID 17 (T): CB 71.013 71.013 70.889 0.124 RESID 17 (T): H 9.106 9.106 9.048 0.058 RESID 18 (S): HA 4.146 4.146 4.208 -0.062 RESID 18 (S): C 176.860 176.860 176.613 0.247 RESID 18 (S): CA 62.173 62.173 61.138 1.035 RESID 18 (S): CB 62.172 62.172 62.705 -0.533 RESID 19 (Y): N 121.561 121.561 122.250 -0.689 RESID 19 (Y): HA 4.340 4.340 4.386 -0.046 RESID 19 (Y): C 176.860 176.860 178.241 -1.381 RESID 19 (Y): CA 60.736 60.736 61.212 -0.476 RESID 19 (Y): CB 38.557 38.557 38.242 0.315 RESID 19 (Y): H 8.145 8.145 8.479 -0.334 RESID 20 (Q): N 116.967 116.967 117.965 -0.998 RESID 20 (Q): HA 3.359 3.359 3.740 -0.381 RESID 20 (Q): C 177.344 177.344 178.181 -0.837 RESID 20 (Q): CA 59.633 59.633 59.143 0.490 RESID 20 (Q): CB 27.866 27.866 28.712 -0.846 RESID 20 (Q): H 7.545 7.545 7.718 -0.173 RESID 21 (L): N 115.751 115.751 119.709 -3.958 RESID 21 (L): HA 3.532 3.532 3.515 0.017 RESID 21 (L): C 178.858 178.858 178.828 0.030 RESID 21 (L): CA 57.774 57.774 57.618 0.156 RESID 21 (L): CB 41.660 41.660 41.606 0.054 RESID 21 (L): H 8.116 8.116 7.852 0.264 RESID 22 (E): N 118.939 118.939 118.976 -0.037 RESID 22 (E): HA 3.876 3.876 3.868 0.008 RESID 22 (E): C 179.617 179.617 179.419 0.198 RESID 22 (E): CA 59.244 59.244 59.562 -0.318 RESID 22 (E): CB 29.454 29.454 29.194 0.260 RESID 22 (E): H 8.108 8.108 8.045 0.063 RESID 23 (E): N 117.643 117.643 119.409 -1.766 RESID 23 (E): HA 3.699 3.699 3.942 -0.243 RESID 23 (E): C 179.328 179.328 178.946 0.382 RESID 23 (E): CA 58.616 58.616 58.768 -0.152 RESID 23 (E): CB 29.191 29.191 29.284 -0.093 RESID 23 (E): H 7.631 7.631 7.583 0.048 RESID 24 (L): N 122.218 122.218 120.458 1.760 RESID 24 (L): HA 3.490 3.490 3.565 -0.075 RESID 24 (L): C 177.731 177.731 178.998 -1.267 RESID 24 (L): CA 58.732 58.732 57.657 1.075 RESID 24 (L): CB 38.207 38.207 40.500 -2.293 RESID 24 (L): H 7.995 7.995 7.890 0.105 RESID 25 (E): N 118.406 118.406 117.510 0.896 RESID 25 (E): HA 4.278 4.278 4.175 0.103 RESID 25 (E): C 179.059 179.059 178.947 0.112 RESID 25 (E): CA 58.612 58.612 59.320 -0.708 RESID 25 (E): CB 28.957 28.957 29.064 -0.107 RESID 25 (E): H 7.833 7.833 8.032 -0.199 RESID 26 (K): N 118.033 118.033 120.772 -2.739 RESID 26 (K): HA 3.978 3.978 4.039 -0.061 RESID 26 (K): C 180.388 180.388 179.148 1.240 RESID 26 (K): CA 59.919 59.919 59.483 0.437 RESID 26 (K): CB 32.821 32.821 32.342 0.479 RESID 26 (K): H 7.795 7.795 7.546 0.249 RESID 27 (V): N 118.207 118.207 118.774 -0.567 RESID 27 (V): HA 3.853 3.853 3.696 0.157 RESID 27 (V): C 177.057 177.057 178.183 -1.126 RESID 27 (V): CA 66.944 66.944 65.846 1.098 RESID 27 (V): CB 31.034 31.034 31.789 -0.755 RESID 27 (V): H 7.316 7.316 7.741 -0.425 RESID 28 (F): N 122.791 122.791 121.016 1.775 RESID 28 (F): HA 4.744 4.744 4.901 -0.157 RESID 28 (F): C 175.721 175.721 176.656 -0.935 RESID 28 (F): CA 61.452 61.452 60.448 1.004 RESID 28 (F): CB 38.872 38.872 39.486 -0.614 RESID 28 (F): H 8.540 8.540 8.091 0.449 RESID 29 (Q): N 112.048 112.048 116.746 -4.698 RESID 29 (Q): HA 3.843 3.843 3.980 -0.137 RESID 29 (Q): C 177.467 177.467 177.460 0.007 RESID 29 (Q): CA 57.595 57.595 56.864 0.731 RESID 29 (Q): CB 28.204 28.204 28.572 -0.368 RESID 29 (Q): H 8.129 8.129 7.988 0.141 RESID 30 (K): N 118.854 118.854 118.850 0.004 RESID 30 (K): HA 4.260 4.260 4.166 0.094 RESID 30 (K): C 176.920 176.920 176.845 0.075 RESID 30 (K): CA 57.449 57.449 57.948 -0.499 RESID 30 (K): CB 33.450 33.450 33.484 -0.034 RESID 30 (K): H 7.599 7.599 7.642 -0.043 RESID 31 (T): N 115.210 115.210 110.484 4.726 RESID 31 (T): HA 4.279 4.279 4.244 0.035 RESID 31 (T): C 171.092 171.092 173.121 -2.029 RESID 31 (T): CA 59.113 59.113 60.035 -0.922 RESID 31 (T): CB 69.375 69.375 69.556 -0.181 RESID 31 (T): H 8.840 8.840 7.820 1.020 RESID 32 (H): N 123.048 123.048 121.482 1.566 RESID 32 (H): HA 4.343 4.343 4.285 0.058 RESID 32 (H): C 174.598 174.598 174.507 0.091 RESID 32 (H): CA 55.323 55.323 57.673 -2.350 RESID 32 (H): CB 30.975 30.975 29.972 1.003 RESID 32 (H): H 8.342 8.342 8.358 -0.016 RESID 33 (Y): N 114.650 114.650 118.530 -3.880 RESID 33 (Y): HA 4.703 4.703 4.778 -0.075 RESID 33 (Y): C 172.558 172.558 173.679 -1.121 RESID 33 (Y): CA 55.146 55.146 54.488 0.658 RESID 33 (Y): CB 38.868 38.868 38.274 0.594 RESID 33 (Y): H 8.109 8.109 7.402 0.707 RESID 34 (P): HA 4.273 4.273 4.318 -0.045 RESID 34 (P): C 177.097 177.097 176.334 0.763 RESID 34 (P): CA 62.413 62.413 62.461 -0.048 RESID 34 (P): CB 30.790 30.790 32.229 -1.439 RESID 35 (D): N 124.197 124.197 124.217 -0.020 RESID 35 (D): HA 4.447 4.447 4.525 -0.078 RESID 35 (D): C 175.603 175.603 177.779 -2.176 RESID 35 (D): CA 52.685 52.685 54.747 -2.062 RESID 35 (D): CB 40.952 40.952 42.585 -1.633 RESID 35 (D): H 8.547 8.547 8.346 0.201 RESID 36 (V): N 118.006 118.006 121.806 -3.800 RESID 36 (V): HA 3.473 3.473 3.782 -0.309 RESID 36 (V): C 176.268 176.268 177.203 -0.935 RESID 36 (V): CA 66.404 66.404 65.783 0.621 RESID 36 (V): CB 31.419 31.419 32.066 -0.647 RESID 36 (V): H 8.281 8.281 8.494 -0.213 RESID 37 (Y): N 121.225 121.225 120.361 0.864 RESID 37 (Y): HA 4.305 4.305 4.383 -0.078 RESID 37 (Y): C 178.136 178.136 176.852 1.284 RESID 37 (Y): CA 60.808 60.808 61.073 -0.265 RESID 37 (Y): CB 37.392 37.392 37.636 -0.244 RESID 37 (Y): H 7.423 7.423 8.130 -0.707 RESID 38 (A): N 122.550 122.550 122.947 -0.397 RESID 38 (A): HA 4.071 4.071 4.299 -0.228 RESID 38 (A): C 182.258 182.258 179.973 2.285 RESID 38 (A): CA 54.885 54.885 54.624 0.261 RESID 38 (A): CB 18.336 18.336 18.289 0.047 RESID 38 (A): H 8.376 8.376 8.469 -0.093 RESID 39 (R): N 117.400 117.400 118.152 -0.752 RESID 39 (R): HA 3.834 3.834 3.942 -0.108 RESID 39 (R): C 178.142 178.142 178.865 -0.723 RESID 39 (R): CA 60.991 60.991 59.676 1.315 RESID 39 (R): CB 31.335 31.335 29.993 1.342 RESID 39 (R): H 8.699 8.699 8.157 0.542 RESID 40 (E): N 121.231 121.231 119.472 1.759 RESID 40 (E): HA 3.943 3.943 3.965 -0.022 RESID 40 (E): C 179.598 179.598 178.820 0.778 RESID 40 (E): CA 59.805 59.805 59.001 0.804 RESID 40 (E): CB 29.508 29.508 28.938 0.570 RESID 40 (E): H 8.672 8.672 7.608 1.064 RESID 41 (Q): N 118.662 118.662 118.523 0.139 RESID 41 (Q): HA 3.958 3.958 3.870 0.088 RESID 41 (Q): C 178.675 178.675 178.594 0.081 RESID 41 (Q): CA 58.594 58.594 58.747 -0.153 RESID 41 (Q): CB 28.396 28.396 28.523 -0.127 RESID 41 (Q): H 8.264 8.264 7.735 0.529 RESID 42 (L): N 121.044 121.044 120.548 0.496 RESID 42 (L): HA 4.009 4.009 4.039 -0.030 RESID 42 (L): C 179.727 179.727 178.331 1.396 RESID 42 (L): CA 57.600 57.600 57.473 0.127 RESID 42 (L): CB 42.752 42.752 41.620 1.132 RESID 42 (L): H 7.909 7.909 7.821 0.088 RESID 43 (A): N 124.342 124.342 121.972 2.370 RESID 43 (A): HA 3.697 3.697 4.069 -0.372 RESID 43 (A): C 179.056 179.056 179.976 -0.920 RESID 43 (A): CA 55.561 55.561 54.895 0.666 RESID 43 (A): CB 17.186 17.186 18.742 -1.556 RESID 43 (A): H 8.647 8.647 8.038 0.609 RESID 44 (M): N 115.878 115.878 115.781 0.097 RESID 44 (M): HA 4.262 4.262 4.221 0.041 RESID 44 (M): C 179.154 179.154 178.168 0.986 RESID 44 (M): CA 58.569 58.569 58.154 0.415 RESID 44 (M): CB 32.138 32.138 32.531 -0.392 RESID 44 (M): H 7.926 7.926 7.859 0.067 RESID 45 (R): N 116.503 116.503 119.436 -2.933 RESID 45 (R): HA 4.402 4.402 4.315 0.087 RESID 45 (R): C 177.591 177.591 178.685 -1.094 RESID 45 (R): CA 58.315 58.315 58.238 0.077 RESID 45 (R): CB 30.909 30.909 30.731 0.178 RESID 45 (R): H 7.903 7.903 7.889 0.014 RESID 46 (T): N 105.711 105.711 110.171 -4.460 RESID 46 (T): HA 4.501 4.501 4.466 0.035 RESID 46 (T): C 174.417 174.417 174.712 -0.295 RESID 46 (T): CA 61.808 61.808 63.351 -1.543 RESID 46 (T): CB 70.714 70.714 69.650 1.064 RESID 46 (T): H 7.662 7.662 7.953 -0.291 RESID 47 (D): N 120.391 120.391 120.719 -0.328 RESID 47 (D): HA 4.472 4.472 4.365 0.107 RESID 47 (D): C 174.537 174.537 174.660 -0.123 RESID 47 (D): CA 55.933 55.933 55.206 0.727 RESID 47 (D): CB 39.565 39.565 39.295 0.270 RESID 47 (D): H 7.922 7.922 7.841 0.081 RESID 48 (L): N 118.406 118.406 121.151 -2.745 RESID 48 (L): HA 4.891 4.891 4.688 0.203 RESID 48 (L): C 176.180 176.180 176.176 0.004 RESID 48 (L): CA 52.943 52.943 53.257 -0.314 RESID 48 (L): CB 46.638 46.638 45.466 1.172 RESID 48 (L): H 8.072 8.072 7.746 0.326 RESID 49 (T): N 106.891 106.891 116.262 -9.371 RESID 49 (T): HA 4.597 4.597 4.493 0.104 RESID 49 (T): C 175.667 175.667 175.988 -0.321 RESID 49 (T): CA 59.573 59.573 61.434 -1.861 RESID 49 (T): CB 71.085 71.085 69.767 1.318 RESID 49 (T): H 7.071 7.071 8.307 -1.236 RESID 50 (E): N 124.013 124.013 125.186 -1.173 RESID 50 (E): HA 3.721 3.721 3.910 -0.189 RESID 50 (E): C 178.112 178.112 178.650 -0.538 RESID 50 (E): CA 60.982 60.982 60.186 0.796 RESID 50 (E): CB 28.654 28.654 29.351 -0.697 RESID 50 (E): H 9.271 9.271 9.067 0.204 RESID 51 (A): N 119.708 119.708 121.652 -1.944 RESID 51 (A): HA 4.108 4.108 4.227 -0.119 RESID 51 (A): C 180.493 180.493 179.756 0.737 RESID 51 (A): CA 55.200 55.200 55.001 0.199 RESID 51 (A): CB 18.397 18.397 18.187 0.210 RESID 51 (A): H 8.377 8.377 8.341 0.036 RESID 52 (R): N 117.740 117.740 119.213 -1.473 RESID 52 (R): HA 4.213 4.213 4.260 -0.047 RESID 52 (R): C 179.734 179.734 178.962 0.772 RESID 52 (R): CA 59.006 59.006 58.658 0.348 RESID 52 (R): CB 30.626 30.626 29.767 0.859 RESID 52 (R): H 7.756 7.756 7.666 0.090 RESID 53 (V): N 120.607 120.607 119.975 0.632 RESID 53 (V): HA 3.706 3.706 3.896 -0.190 RESID 53 (V): C 177.734 177.734 178.198 -0.464 RESID 53 (V): CA 67.350 67.350 66.475 0.875 RESID 53 (V): CB 31.900 31.900 31.338 0.562 RESID 53 (V): H 8.206 8.206 8.186 0.020 RESID 54 (Q): N 119.441 119.441 120.239 -0.798 RESID 54 (Q): HA 4.401 4.401 4.231 0.170 RESID 54 (Q): C 179.055 179.055 178.773 0.282 RESID 54 (Q): CA 60.036 60.036 58.825 1.210 RESID 54 (Q): CB 28.509 28.509 28.293 0.216 RESID 54 (Q): H 8.747 8.747 8.117 0.630 RESID 55 (V): N 119.951 119.951 119.374 0.577 RESID 55 (V): HA 3.783 3.783 3.830 -0.047 RESID 55 (V): C 177.751 177.751 177.689 0.062 RESID 55 (V): CA 66.575 66.575 66.934 -0.359 RESID 55 (V): CB 32.017 32.017 31.438 0.579 RESID 55 (V): H 7.973 7.973 8.068 -0.095 RESID 56 (W): N 121.386 121.386 122.378 -0.992 RESID 56 (W): HA 4.075 4.075 4.190 -0.115 RESID 56 (W): C 179.849 179.849 177.989 1.860 RESID 56 (W): CA 63.249 63.249 61.889 1.360 RESID 56 (W): CB 28.266 28.266 29.437 -1.171 RESID 56 (W): H 8.351 8.351 7.624 0.727 RESID 57 (F): N 118.444 118.444 116.491 1.953 RESID 57 (F): HA 3.629 3.629 3.982 -0.353 RESID 57 (F): C 178.058 178.058 178.432 -0.374 RESID 57 (F): CA 63.831 63.831 62.248 1.583 RESID 57 (F): CB 39.161 39.161 38.837 0.324 RESID 57 (F): H 8.924 8.924 8.264 0.660 RESID 58 (Q): N 119.552 119.552 118.470 1.082 RESID 58 (Q): HA 3.958 3.958 4.015 -0.057 RESID 58 (Q): C 179.475 179.475 177.922 1.553 RESID 58 (Q): CA 59.730 59.730 59.176 0.554 RESID 58 (Q): CB 28.108 28.108 28.655 -0.547 RESID 58 (Q): H 8.322 8.322 7.856 0.466 RESID 59 (N): N 119.095 119.095 118.186 0.909 RESID 59 (N): HA 4.344 4.344 4.377 -0.033 RESID 59 (N): C 177.212 177.212 177.629 -0.417 RESID 59 (N): CA 55.536 55.536 55.831 -0.295 RESID 59 (N): CB 37.920 37.920 38.745 -0.825 RESID 59 (N): H 8.158 8.158 8.236 -0.078 RESID 60 (R): N 124.480 124.480 120.017 4.463 RESID 60 (R): HA 3.383 3.383 3.630 -0.247 RESID 60 (R): C 179.622 179.622 178.209 1.413 RESID 60 (R): CA 56.532 56.532 57.642 -1.110 RESID 60 (R): CB 27.904 27.904 28.770 -0.867 RESID 60 (R): H 8.494 8.494 8.102 0.392 RESID 61 (R): N 118.870 118.870 118.559 0.311 RESID 61 (R): HA 3.946 3.946 4.235 -0.289 RESID 61 (R): C 178.392 178.392 178.470 -0.078 RESID 61 (R): CA 60.599 60.599 59.234 1.365 RESID 61 (R): CB 31.546 31.546 30.070 1.476 RESID 61 (R): H 8.310 8.310 7.607 0.703 RESID 62 (A): N 121.373 121.373 122.715 -1.342 RESID 62 (A): HA 4.163 4.163 4.171 -0.008 RESID 62 (A): C 179.899 179.899 178.956 0.943 RESID 62 (A): CA 55.109 55.109 55.140 -0.031 RESID 62 (A): CB 17.754 17.754 18.273 -0.519 RESID 62 (A): H 7.382 7.382 8.017 -0.635 RESID 63 (K): N 118.540 118.540 118.907 -0.367 RESID 63 (K): HA 3.986 3.986 4.380 -0.394 RESID 63 (K): C 178.259 178.259 177.964 0.295 RESID 63 (K): CA 58.727 58.727 58.231 0.496 RESID 63 (K): CB 32.634 32.634 32.642 -0.009 RESID 63 (K): H 7.573 7.573 7.496 0.077 RESID 64 (W): N 121.094 121.094 119.719 1.375 RESID 64 (W): HA 4.436 4.436 4.433 0.003 RESID 64 (W): C 177.662 177.662 177.608 0.054 RESID 64 (W): CA 60.130 60.130 60.549 -0.419 RESID 64 (W): CB 29.138 29.138 29.733 -0.595 RESID 64 (W): H 8.032 8.032 7.916 0.116 RESID 65 (R): N 118.674 118.674 117.794 0.880 RESID 65 (R): HA 3.783 3.783 4.071 -0.288 RESID 65 (R): C 177.342 177.342 176.649 0.693 RESID 65 (R): CA 58.290 58.290 57.459 0.831 RESID 65 (R): CB 30.580 30.580 31.028 -0.448 RESID 65 (R): H 8.232 8.232 7.762 0.470 RESID 66 (K): N 118.567 118.567 119.167 -0.600 RESID 66 (K): HA 4.122 4.122 4.376 -0.254 RESID 66 (K): C 177.060 177.060 176.478 0.582 RESID 66 (K): CA 57.389 57.389 55.305 2.084 RESID 66 (K): CB 32.659 32.659 33.564 -0.905 RESID 66 (K): H 7.591 7.591 7.566 0.025 RESID 67 (R): N 119.185 119.185 127.391 -8.206 RESID 67 (R): HA 4.183 4.183 3.941 0.242 RESID 67 (R): C 176.830 176.830 176.039 0.791 RESID 67 (R): CA 56.879 56.879 59.236 -2.357 RESID 67 (R): CB 30.226 30.226 30.311 -0.085 RESID 67 (R): H 7.722 7.722 8.944 -1.222 RESID 68 (E): N 120.614 120.614 116.168 4.446 RESID 68 (E): HA 4.087 4.087 3.775 0.312 RESID 68 (E): C 176.803 176.803 174.744 2.059 RESID 68 (E): CA 57.076 57.076 57.116 -0.040 RESID 68 (E): CB 30.099 30.099 27.175 2.924 RESID 68 (E): H 8.157 8.157 8.525 -0.368 RESID 69 (R): N 120.012 120.012 118.327 1.685 RESID 69 (R): C 176.270 176.270 173.930 2.340 RESID 69 (R): CA 66.543 66.543 55.895 10.648 RESID 69 (R): CB 32.203 32.203 30.581 1.622 RESID 69 (R): H 7.974 7.974 7.425 0.549 RESID 70 (F): HA 4.577 4.577 4.638 -0.061 RESID 70 (F): CA 58.021 58.021 57.629 0.392 RESID 70 (F): CB 39.295 39.295 39.121 0.174 N HA C CA CB H RESID 17 (T): 0.436 -0.224 -0.063 0.251 0.124 0.058 RESID 18 (S): ----- -0.062 0.247 1.035 -0.533 ----- RESID 19 (Y): -0.689 -0.046 -1.381 -0.476 0.315 -0.334 RESID 20 (Q): -0.998 -0.381 -0.837 0.490 -0.846 -0.173 RESID 21 (L): -3.958 0.017 0.030 0.156 0.054 0.264 RESID 22 (E): -0.037 0.008 0.198 -0.318 0.260 0.063 RESID 23 (E): -1.766 -0.243 0.382 -0.152 -0.093 0.048 RESID 24 (L): 1.760 -0.075 -1.267 1.075 -2.293 0.105 RESID 25 (E): 0.896 0.103 0.112 -0.708 -0.107 -0.199 RESID 26 (K): -2.739 -0.061 1.240 0.437 0.479 0.249 RESID 27 (V): -0.567 0.157 -1.126 1.098 -0.755 -0.425 RESID 28 (F): 1.775 -0.157 -0.935 1.004 -0.614 0.449 RESID 29 (Q): -4.698 -0.137 0.007 0.731 -0.368 0.141 RESID 30 (K): 0.004 0.094 0.075 -0.499 -0.034 -0.043 RESID 31 (T): 4.726 0.035 -2.029 -0.922 -0.181 1.020 RESID 32 (H): 1.566 0.058 0.091 -2.350 1.003 -0.016 RESID 33 (Y): -3.880 -0.075 -1.121 0.658 0.594 0.707 RESID 34 (P): ----- -0.045 0.763 -0.048 -1.439 ----- RESID 35 (D): -0.020 -0.078 -2.176 -2.062 -1.633 0.201 RESID 36 (V): -3.800 -0.309 -0.935 0.621 -0.647 -0.213 RESID 37 (Y): 0.864 -0.078 1.284 -0.265 -0.244 -0.707 RESID 38 (A): -0.397 -0.228 2.285 0.261 0.047 -0.093 RESID 39 (R): -0.752 -0.108 -0.723 1.315 1.342 0.542 RESID 40 (E): 1.759 -0.022 0.778 0.804 0.570 1.064 RESID 41 (Q): 0.139 0.088 0.081 -0.153 -0.127 0.529 RESID 42 (L): 0.496 -0.030 1.396 0.127 1.132 0.088 RESID 43 (A): 2.370 -0.372 -0.920 0.666 -1.556 0.609 RESID 44 (M): 0.097 0.041 0.986 0.415 -0.392 0.067 RESID 45 (R): -2.933 0.087 -1.094 0.077 0.178 0.014 RESID 46 (T): -4.460 0.035 -0.295 -1.543 1.064 -0.291 RESID 47 (D): -0.328 0.107 -0.123 0.727 0.270 0.081 RESID 48 (L): -2.745 0.203 0.004 -0.314 1.172 0.326 RESID 49 (T): -9.371 0.104 -0.321 -1.861 1.318 -1.236 RESID 50 (E): -1.173 -0.189 -0.538 0.796 -0.697 0.204 RESID 51 (A): -1.944 -0.119 0.737 0.199 0.210 0.036 RESID 52 (R): -1.473 -0.047 0.772 0.348 0.859 0.090 RESID 53 (V): 0.632 -0.190 -0.464 0.875 0.562 0.020 RESID 54 (Q): -0.798 0.170 0.282 1.210 0.216 0.630 RESID 55 (V): 0.577 -0.047 0.062 -0.359 0.579 -0.095 RESID 56 (W): -0.992 -0.115 1.860 1.360 -1.171 0.727 RESID 57 (F): 1.953 -0.353 -0.374 1.583 0.324 0.660 RESID 58 (Q): 1.082 -0.057 1.553 0.554 -0.547 0.466 RESID 59 (N): 0.909 -0.033 -0.417 -0.295 -0.825 -0.078 RESID 60 (R): 4.463 -0.247 1.413 -1.110 -0.867 0.392 RESID 61 (R): 0.311 -0.289 -0.078 1.365 1.476 0.703 RESID 62 (A): -1.342 -0.008 0.943 -0.031 -0.519 -0.635 RESID 63 (K): -0.367 -0.394 0.295 0.496 -0.009 0.077 RESID 64 (W): 1.375 0.003 0.054 -0.419 -0.595 0.116 RESID 65 (R): 0.880 -0.288 0.693 0.831 -0.448 0.470 RESID 66 (K): -0.600 -0.254 0.582 2.084 -0.905 0.025 RESID 67 (R): -8.206 0.242 0.791 -2.357 -0.085 -1.222 RESID 68 (E): 4.446 0.312 2.059 -0.040 2.924 -0.368 RESID 69 (R): 1.685 ----- 2.340 10.648 1.622 0.549 RESID 70 (F): ----- -0.061 ----- 0.392 0.174 ----- DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 51 Average Difference: 0.507 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 54 Average Difference: 0.069 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 54 Average Difference: -0.148 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.729 ppm Count: 55 Average Difference: -0.355 +/- 1.708 ppm DATA CS_STAT_INFO CB RMS: 0.908 ppm Count: 55 Average Difference: 0.005 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 52 Average Difference: -0.138 +/- 0.502 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 5.012 -0.012 RESID 16 (F): C 176.744 176.744 175.840 0.904 RESID 16 (F): CA 57.425 57.425 56.216 1.209 RESID 16 (F): CB 41.475 41.475 40.337 1.138 RESID 16 (F): H 9.114 9.114 7.679 1.435 RESID 17 (T): N 113.394 113.394 112.265 1.129 RESID 17 (T): HA 4.552 4.552 4.578 -0.026 RESID 17 (T): C 175.352 175.352 176.196 -0.844 RESID 17 (T): CA 60.392 60.392 60.660 -0.268 RESID 17 (T): CB 71.013 71.013 71.229 -0.216 RESID 17 (T): H 9.106 9.106 8.586 0.520 RESID 18 (S): HA 4.146 4.146 4.093 0.053 RESID 18 (S): C 176.860 176.860 176.747 0.113 RESID 18 (S): CA 62.173 62.173 62.092 0.081 RESID 18 (S): CB 62.172 62.172 62.691 -0.519 RESID 19 (Y): N 121.561 121.561 122.683 -1.122 RESID 19 (Y): HA 4.340 4.340 4.089 0.251 RESID 19 (Y): C 176.860 176.860 177.319 -0.459 RESID 19 (Y): CA 60.736 60.736 61.621 -0.885 RESID 19 (Y): CB 38.557 38.557 38.297 0.260 RESID 19 (Y): H 8.145 8.145 8.185 -0.040 RESID 20 (Q): N 116.967 116.967 118.282 -1.315 RESID 20 (Q): HA 3.359 3.359 3.782 -0.423 RESID 20 (Q): C 177.344 177.344 178.136 -0.792 RESID 20 (Q): CA 59.633 59.633 59.160 0.473 RESID 20 (Q): CB 27.866 27.866 28.741 -0.875 RESID 20 (Q): H 7.545 7.545 7.670 -0.125 RESID 21 (L): N 115.751 115.751 119.148 -3.397 RESID 21 (L): HA 3.532 3.532 3.575 -0.043 RESID 21 (L): C 178.858 178.858 179.065 -0.207 RESID 21 (L): CA 57.774 57.774 57.454 0.320 RESID 21 (L): CB 41.660 41.660 41.335 0.325 RESID 21 (L): H 8.116 8.116 7.962 0.154 RESID 22 (E): N 118.939 118.939 119.258 -0.319 RESID 22 (E): HA 3.876 3.876 3.905 -0.029 RESID 22 (E): C 179.617 179.617 179.315 0.302 RESID 22 (E): CA 59.244 59.244 59.369 -0.125 RESID 22 (E): CB 29.454 29.454 28.814 0.640 RESID 22 (E): H 8.108 8.108 7.739 0.369 RESID 23 (E): N 117.643 117.643 119.163 -1.520 RESID 23 (E): HA 3.699 3.699 4.036 -0.337 RESID 23 (E): C 179.328 179.328 179.106 0.222 RESID 23 (E): CA 58.616 58.616 58.122 0.494 RESID 23 (E): CB 29.191 29.191 29.198 -0.007 RESID 23 (E): H 7.631 7.631 7.384 0.247 RESID 24 (L): N 122.218 122.218 120.064 2.154 RESID 24 (L): HA 3.490 3.490 3.688 -0.198 RESID 24 (L): C 177.731 177.731 178.802 -1.071 RESID 24 (L): CA 58.732 58.732 58.127 0.605 RESID 24 (L): CB 38.207 38.207 40.528 -2.321 RESID 24 (L): H 7.995 7.995 7.836 0.159 RESID 25 (E): N 118.406 118.406 118.013 0.393 RESID 25 (E): HA 4.278 4.278 4.115 0.163 RESID 25 (E): C 179.059 179.059 178.785 0.274 RESID 25 (E): CA 58.612 58.612 59.316 -0.704 RESID 25 (E): CB 28.957 28.957 29.236 -0.279 RESID 25 (E): H 7.833 7.833 7.635 0.198 RESID 26 (K): N 118.033 118.033 120.434 -2.401 RESID 26 (K): HA 3.978 3.978 4.004 -0.026 RESID 26 (K): C 180.388 180.388 179.261 1.127 RESID 26 (K): CA 59.919 59.919 59.516 0.403 RESID 26 (K): CB 32.821 32.821 32.360 0.461 RESID 26 (K): H 7.795 7.795 7.759 0.036 RESID 27 (V): N 118.207 118.207 118.107 0.100 RESID 27 (V): HA 3.853 3.853 3.724 0.129 RESID 27 (V): C 177.057 177.057 177.912 -0.855 RESID 27 (V): CA 66.944 66.944 65.774 1.170 RESID 27 (V): CB 31.034 31.034 31.835 -0.801 RESID 27 (V): H 7.316 7.316 7.755 -0.439 RESID 28 (F): N 122.791 122.791 121.230 1.561 RESID 28 (F): HA 4.744 4.744 4.798 -0.054 RESID 28 (F): C 175.721 175.721 177.155 -1.434 RESID 28 (F): CA 61.452 61.452 60.474 0.978 RESID 28 (F): CB 38.872 38.872 39.349 -0.477 RESID 28 (F): H 8.540 8.540 7.738 0.802 RESID 29 (Q): N 112.048 112.048 116.298 -4.250 RESID 29 (Q): HA 3.843 3.843 4.001 -0.158 RESID 29 (Q): C 177.467 177.467 177.271 0.196 RESID 29 (Q): CA 57.595 57.595 57.374 0.221 RESID 29 (Q): CB 28.204 28.204 28.328 -0.124 RESID 29 (Q): H 8.129 8.129 8.248 -0.119 RESID 30 (K): N 118.854 118.854 117.687 1.167 RESID 30 (K): HA 4.260 4.260 4.277 -0.017 RESID 30 (K): C 176.920 176.920 177.244 -0.324 RESID 30 (K): CA 57.449 57.449 57.352 0.097 RESID 30 (K): CB 33.450 33.450 33.644 -0.194 RESID 30 (K): H 7.599 7.599 7.515 0.084 RESID 31 (T): N 115.210 115.210 113.091 2.119 RESID 31 (T): HA 4.279 4.279 4.327 -0.048 RESID 31 (T): C 171.092 171.092 174.327 -3.235 RESID 31 (T): CA 59.113 59.113 60.031 -0.917 RESID 31 (T): CB 69.375 69.375 70.009 -0.634 RESID 31 (T): H 8.840 8.840 7.958 0.882 RESID 32 (H): N 123.048 123.048 126.645 -3.597 RESID 32 (H): HA 4.343 4.343 4.062 0.281 RESID 32 (H): C 174.598 174.598 175.365 -0.767 RESID 32 (H): CA 55.323 55.323 58.408 -3.085 RESID 32 (H): CB 30.975 30.975 29.758 1.217 RESID 32 (H): H 8.342 8.342 8.473 -0.131 RESID 33 (Y): N 114.650 114.650 118.532 -3.882 RESID 33 (Y): HA 4.703 4.703 4.833 -0.130 RESID 33 (Y): C 172.558 172.558 173.704 -1.146 RESID 33 (Y): CA 55.146 55.146 54.697 0.449 RESID 33 (Y): CB 38.868 38.868 38.205 0.663 RESID 33 (Y): H 8.109 8.109 7.656 0.453 RESID 34 (P): HA 4.273 4.273 4.373 -0.100 RESID 34 (P): C 177.097 177.097 176.481 0.616 RESID 34 (P): CA 62.413 62.413 62.702 -0.289 RESID 34 (P): CB 30.790 30.790 32.003 -1.213 RESID 35 (D): N 124.197 124.197 122.717 1.480 RESID 35 (D): HA 4.447 4.447 4.455 -0.008 RESID 35 (D): C 175.603 175.603 177.661 -2.058 RESID 35 (D): CA 52.685 52.685 53.692 -1.007 RESID 35 (D): CB 40.952 40.952 41.574 -0.622 RESID 35 (D): H 8.547 8.547 8.188 0.359 RESID 36 (V): N 118.006 118.006 119.683 -1.677 RESID 36 (V): HA 3.473 3.473 3.742 -0.269 RESID 36 (V): C 176.268 176.268 176.694 -0.426 RESID 36 (V): CA 66.404 66.404 65.309 1.095 RESID 36 (V): CB 31.419 31.419 31.723 -0.304 RESID 36 (V): H 8.281 8.281 8.442 -0.161 RESID 37 (Y): N 121.225 121.225 120.338 0.887 RESID 37 (Y): HA 4.305 4.305 4.138 0.167 RESID 37 (Y): C 178.136 178.136 176.788 1.348 RESID 37 (Y): CA 60.808 60.808 61.706 -0.898 RESID 37 (Y): CB 37.392 37.392 38.076 -0.684 RESID 37 (Y): H 7.423 7.423 7.849 -0.426 RESID 38 (A): N 122.550 122.550 121.363 1.187 RESID 38 (A): HA 4.071 4.071 4.030 0.041 RESID 38 (A): C 182.258 182.258 179.903 2.355 RESID 38 (A): CA 54.885 54.885 54.984 -0.099 RESID 38 (A): CB 18.336 18.336 18.172 0.165 RESID 38 (A): H 8.376 8.376 8.168 0.208 RESID 39 (R): N 117.400 117.400 117.149 0.251 RESID 39 (R): HA 3.834 3.834 4.002 -0.168 RESID 39 (R): C 178.142 178.142 178.901 -0.759 RESID 39 (R): CA 60.991 60.991 57.907 3.084 RESID 39 (R): CB 31.335 31.335 29.023 2.312 RESID 39 (R): H 8.699 8.699 7.803 0.896 RESID 40 (E): N 121.231 121.231 120.332 0.899 RESID 40 (E): HA 3.943 3.943 3.977 -0.034 RESID 40 (E): C 179.598 179.598 179.142 0.456 RESID 40 (E): CA 59.805 59.805 59.267 0.538 RESID 40 (E): CB 29.508 29.508 28.881 0.626 RESID 40 (E): H 8.672 8.672 7.791 0.881 RESID 41 (Q): N 118.662 118.662 117.404 1.258 RESID 41 (Q): HA 3.958 3.958 4.021 -0.063 RESID 41 (Q): C 178.675 178.675 178.801 -0.126 RESID 41 (Q): CA 58.594 58.594 57.842 0.752 RESID 41 (Q): CB 28.396 28.396 28.319 0.077 RESID 41 (Q): H 8.264 8.264 7.554 0.710 RESID 42 (L): N 121.044 121.044 120.746 0.298 RESID 42 (L): HA 4.009 4.009 3.987 0.022 RESID 42 (L): C 179.727 179.727 178.038 1.689 RESID 42 (L): CA 57.600 57.600 57.470 0.130 RESID 42 (L): CB 42.752 42.752 41.310 1.442 RESID 42 (L): H 7.909 7.909 7.747 0.162 RESID 43 (A): N 124.342 124.342 121.855 2.487 RESID 43 (A): HA 3.697 3.697 4.169 -0.472 RESID 43 (A): C 179.056 179.056 179.835 -0.779 RESID 43 (A): CA 55.561 55.561 54.679 0.882 RESID 43 (A): CB 17.186 17.186 18.587 -1.401 RESID 43 (A): H 8.647 8.647 7.824 0.823 RESID 44 (M): N 115.878 115.878 116.792 -0.914 RESID 44 (M): HA 4.262 4.262 4.116 0.146 RESID 44 (M): C 179.154 179.154 178.499 0.655 RESID 44 (M): CA 58.569 58.569 58.535 0.035 RESID 44 (M): CB 32.138 32.138 32.599 -0.461 RESID 44 (M): H 7.926 7.926 7.730 0.196 RESID 45 (R): N 116.503 116.503 118.519 -2.016 RESID 45 (R): HA 4.402 4.402 4.249 0.153 RESID 45 (R): C 177.591 177.591 178.579 -0.988 RESID 45 (R): CA 58.315 58.315 58.847 -0.532 RESID 45 (R): CB 30.909 30.909 30.504 0.405 RESID 45 (R): H 7.903 7.903 7.957 -0.054 RESID 46 (T): N 105.711 105.711 108.379 -2.668 RESID 46 (T): HA 4.501 4.501 4.409 0.092 RESID 46 (T): C 174.417 174.417 174.935 -0.518 RESID 46 (T): CA 61.808 61.808 62.686 -0.878 RESID 46 (T): CB 70.714 70.714 69.620 1.095 RESID 46 (T): H 7.662 7.662 7.883 -0.221 RESID 47 (D): N 120.391 120.391 119.093 1.298 RESID 47 (D): HA 4.472 4.472 4.334 0.138 RESID 47 (D): C 174.537 174.537 175.049 -0.512 RESID 47 (D): CA 55.933 55.933 55.699 0.234 RESID 47 (D): CB 39.565 39.565 40.060 -0.495 RESID 47 (D): H 7.922 7.922 7.945 -0.023 RESID 48 (L): N 118.406 118.406 120.076 -1.670 RESID 48 (L): HA 4.891 4.891 4.567 0.324 RESID 48 (L): C 176.180 176.180 177.035 -0.855 RESID 48 (L): CA 52.943 52.943 54.378 -1.435 RESID 48 (L): CB 46.638 46.638 43.127 3.511 RESID 48 (L): H 8.072 8.072 7.401 0.671 RESID 49 (T): N 106.891 106.891 118.533 -11.642 RESID 49 (T): HA 4.597 4.597 4.179 0.418 RESID 49 (T): C 175.667 175.667 175.846 -0.179 RESID 49 (T): CA 59.573 59.573 62.824 -3.251 RESID 49 (T): CB 71.085 71.085 69.915 1.170 RESID 49 (T): H 7.071 7.071 8.423 -1.352 RESID 50 (E): N 124.013 124.013 125.135 -1.122 RESID 50 (E): HA 3.721 3.721 3.975 -0.254 RESID 50 (E): C 178.112 178.112 178.592 -0.480 RESID 50 (E): CA 60.982 60.982 60.141 0.841 RESID 50 (E): CB 28.654 28.654 29.643 -0.989 RESID 50 (E): H 9.271 9.271 8.999 0.272 RESID 51 (A): N 119.708 119.708 121.149 -1.441 RESID 51 (A): HA 4.108 4.108 4.050 0.058 RESID 51 (A): C 180.493 180.493 179.849 0.644 RESID 51 (A): CA 55.200 55.200 55.372 -0.172 RESID 51 (A): CB 18.397 18.397 18.283 0.114 RESID 51 (A): H 8.377 8.377 8.536 -0.159 RESID 52 (R): N 117.740 117.740 118.790 -1.050 RESID 52 (R): HA 4.213 4.213 4.302 -0.089 RESID 52 (R): C 179.734 179.734 179.012 0.722 RESID 52 (R): CA 59.006 59.006 58.345 0.661 RESID 52 (R): CB 30.626 30.626 29.874 0.752 RESID 52 (R): H 7.756 7.756 7.756 0.000 RESID 53 (V): N 120.607 120.607 120.020 0.587 RESID 53 (V): HA 3.706 3.706 3.853 -0.147 RESID 53 (V): C 177.734 177.734 178.356 -0.622 RESID 53 (V): CA 67.350 67.350 66.055 1.295 RESID 53 (V): CB 31.900 31.900 30.961 0.939 RESID 53 (V): H 8.206 8.206 8.132 0.074 RESID 54 (Q): N 119.441 119.441 119.889 -0.448 RESID 54 (Q): HA 4.401 4.401 4.074 0.328 RESID 54 (Q): C 179.055 179.055 178.918 0.137 RESID 54 (Q): CA 60.036 60.036 59.541 0.495 RESID 54 (Q): CB 28.509 28.509 28.760 -0.251 RESID 54 (Q): H 8.747 8.747 8.085 0.662 RESID 55 (V): N 119.951 119.951 119.791 0.160 RESID 55 (V): HA 3.783 3.783 3.823 -0.040 RESID 55 (V): C 177.751 177.751 178.037 -0.286 RESID 55 (V): CA 66.575 66.575 67.208 -0.633 RESID 55 (V): CB 32.017 32.017 31.544 0.473 RESID 55 (V): H 7.973 7.973 7.740 0.233 RESID 56 (W): N 121.386 121.386 121.322 0.064 RESID 56 (W): HA 4.075 4.075 4.130 -0.055 RESID 56 (W): C 179.849 179.849 178.101 1.748 RESID 56 (W): CA 63.249 63.249 61.755 1.494 RESID 56 (W): CB 28.266 28.266 29.403 -1.137 RESID 56 (W): H 8.351 8.351 7.912 0.439 RESID 57 (F): N 118.444 118.444 117.673 0.771 RESID 57 (F): HA 3.629 3.629 3.802 -0.173 RESID 57 (F): C 178.058 178.058 178.237 -0.179 RESID 57 (F): CA 63.831 63.831 62.829 1.002 RESID 57 (F): CB 39.161 39.161 38.762 0.399 RESID 57 (F): H 8.924 8.924 8.199 0.725 RESID 58 (Q): N 119.552 119.552 117.913 1.639 RESID 58 (Q): HA 3.958 3.958 4.014 -0.056 RESID 58 (Q): C 179.475 179.475 178.779 0.696 RESID 58 (Q): CA 59.730 59.730 59.142 0.588 RESID 58 (Q): CB 28.108 28.108 28.548 -0.440 RESID 58 (Q): H 8.322 8.322 8.467 -0.145 RESID 59 (N): N 119.095 119.095 118.413 0.682 RESID 59 (N): HA 4.344 4.344 4.446 -0.102 RESID 59 (N): C 177.212 177.212 177.535 -0.323 RESID 59 (N): CA 55.536 55.536 56.114 -0.578 RESID 59 (N): CB 37.920 37.920 38.383 -0.463 RESID 59 (N): H 8.158 8.158 7.803 0.355 RESID 60 (R): N 124.480 124.480 121.030 3.450 RESID 60 (R): HA 3.383 3.383 3.671 -0.288 RESID 60 (R): C 179.622 179.622 178.452 1.170 RESID 60 (R): CA 56.532 56.532 57.851 -1.319 RESID 60 (R): CB 27.904 27.904 29.010 -1.106 RESID 60 (R): H 8.494 8.494 7.724 0.770 RESID 61 (R): N 118.870 118.870 119.121 -0.251 RESID 61 (R): HA 3.946 3.946 4.265 -0.319 RESID 61 (R): C 178.392 178.392 178.756 -0.364 RESID 61 (R): CA 60.599 60.599 59.078 1.521 RESID 61 (R): CB 31.546 31.546 30.122 1.424 RESID 61 (R): H 8.310 8.310 8.195 0.115 RESID 62 (A): N 121.373 121.373 121.982 -0.609 RESID 62 (A): HA 4.163 4.163 4.195 -0.032 RESID 62 (A): C 179.899 179.899 178.481 1.418 RESID 62 (A): CA 55.109 55.109 54.957 0.152 RESID 62 (A): CB 17.754 17.754 18.357 -0.603 RESID 62 (A): H 7.382 7.382 7.738 -0.356 RESID 63 (K): N 118.540 118.540 116.694 1.846 RESID 63 (K): HA 3.986 3.986 4.142 -0.156 RESID 63 (K): C 178.259 178.259 177.921 0.338 RESID 63 (K): CA 58.727 58.727 57.931 0.796 RESID 63 (K): CB 32.634 32.634 32.560 0.074 RESID 63 (K): H 7.573 7.573 7.546 0.027 RESID 64 (W): N 121.094 121.094 120.253 0.841 RESID 64 (W): HA 4.436 4.436 4.412 0.024 RESID 64 (W): C 177.662 177.662 176.520 1.142 RESID 64 (W): CA 60.130 60.130 58.755 1.375 RESID 64 (W): CB 29.138 29.138 29.895 -0.757 RESID 64 (W): H 8.032 8.032 7.507 0.525 RESID 65 (R): N 118.674 118.674 120.146 -1.472 RESID 65 (R): HA 3.783 3.783 3.935 -0.152 RESID 65 (R): C 177.342 177.342 175.662 1.680 RESID 65 (R): CA 58.290 58.290 55.372 2.918 RESID 65 (R): CB 30.580 30.580 30.309 0.271 RESID 65 (R): H 8.232 8.232 7.582 0.650 RESID 66 (K): N 118.567 118.567 126.173 -7.606 RESID 66 (K): HA 4.122 4.122 4.126 -0.004 RESID 66 (K): C 177.060 177.060 176.620 0.440 RESID 66 (K): CA 57.389 57.389 56.788 0.601 RESID 66 (K): CB 32.659 32.659 32.846 -0.187 RESID 66 (K): H 7.591 7.591 8.116 -0.525 RESID 67 (R): N 119.185 119.185 121.608 -2.423 RESID 67 (R): HA 4.183 4.183 4.059 0.124 RESID 67 (R): C 176.830 176.830 174.970 1.860 RESID 67 (R): CA 56.879 56.879 56.534 0.345 RESID 67 (R): CB 30.226 30.226 29.153 1.073 RESID 67 (R): H 7.722 7.722 8.511 -0.789 RESID 68 (E): N 120.614 120.614 122.086 -1.472 RESID 68 (E): HA 4.087 4.087 4.285 -0.198 RESID 68 (E): C 176.803 176.803 177.373 -0.570 RESID 68 (E): CA 57.076 57.076 56.482 0.594 RESID 68 (E): CB 30.099 30.099 29.942 0.157 RESID 68 (E): H 8.157 8.157 8.341 -0.184 RESID 69 (R): N 120.012 120.012 127.756 -7.744 RESID 69 (R): C 176.270 176.270 176.317 -0.047 RESID 69 (R): CA 66.543 66.543 57.065 9.478 RESID 69 (R): CB 32.203 32.203 29.928 2.275 RESID 69 (R): H 7.974 7.974 8.818 -0.844 RESID 70 (F): HA 4.577 4.577 4.255 0.322 RESID 70 (F): CA 58.021 58.021 57.898 0.123 RESID 70 (F): CB 39.295 39.295 37.657 1.638 N HA C CA CB H RESID 17 (T): 1.129 -0.026 -0.844 -0.268 -0.216 0.520 RESID 18 (S): ----- 0.053 0.113 0.081 -0.519 ----- RESID 19 (Y): -1.122 0.251 -0.459 -0.885 0.260 -0.040 RESID 20 (Q): -1.315 -0.423 -0.792 0.473 -0.875 -0.125 RESID 21 (L): -3.397 -0.043 -0.207 0.320 0.325 0.154 RESID 22 (E): -0.319 -0.029 0.302 -0.125 0.640 0.369 RESID 23 (E): -1.520 -0.337 0.222 0.494 -0.007 0.247 RESID 24 (L): 2.154 -0.198 -1.071 0.605 -2.321 0.159 RESID 25 (E): 0.393 0.163 0.274 -0.704 -0.279 0.198 RESID 26 (K): -2.401 -0.026 1.127 0.403 0.461 0.036 RESID 27 (V): 0.100 0.129 -0.855 1.170 -0.801 -0.439 RESID 28 (F): 1.561 -0.054 -1.434 0.978 -0.477 0.802 RESID 29 (Q): -4.250 -0.158 0.196 0.221 -0.124 -0.119 RESID 30 (K): 1.167 -0.017 -0.324 0.097 -0.194 0.084 RESID 31 (T): 2.119 -0.048 -3.235 -0.917 -0.634 0.882 RESID 32 (H): -3.597 0.281 -0.767 -3.085 1.217 -0.131 RESID 33 (Y): -3.882 -0.130 -1.146 0.449 0.663 0.453 RESID 34 (P): ----- -0.100 0.616 -0.289 -1.213 ----- RESID 35 (D): 1.480 -0.008 -2.058 -1.007 -0.622 0.359 RESID 36 (V): -1.677 -0.269 -0.426 1.095 -0.304 -0.161 RESID 37 (Y): 0.887 0.167 1.348 -0.898 -0.684 -0.426 RESID 38 (A): 1.187 0.041 2.355 -0.099 0.165 0.208 RESID 39 (R): 0.251 -0.168 -0.759 3.084 2.312 0.896 RESID 40 (E): 0.899 -0.034 0.456 0.538 0.626 0.881 RESID 41 (Q): 1.258 -0.063 -0.126 0.752 0.077 0.710 RESID 42 (L): 0.298 0.022 1.689 0.130 1.442 0.162 RESID 43 (A): 2.487 -0.472 -0.779 0.882 -1.401 0.823 RESID 44 (M): -0.914 0.146 0.655 0.035 -0.461 0.196 RESID 45 (R): -2.016 0.153 -0.988 -0.532 0.405 -0.054 RESID 46 (T): -2.668 0.092 -0.518 -0.878 1.095 -0.221 RESID 47 (D): 1.298 0.138 -0.512 0.234 -0.495 -0.023 RESID 48 (L): -1.670 0.324 -0.855 -1.435 3.511 0.671 RESID 49 (T): -11.642 0.418 -0.179 -3.251 1.170 -1.352 RESID 50 (E): -1.122 -0.254 -0.480 0.841 -0.989 0.272 RESID 51 (A): -1.441 0.058 0.644 -0.172 0.114 -0.159 RESID 52 (R): -1.050 -0.089 0.722 0.661 0.752 0.000 RESID 53 (V): 0.587 -0.147 -0.622 1.295 0.939 0.074 RESID 54 (Q): -0.448 0.328 0.137 0.495 -0.251 0.662 RESID 55 (V): 0.160 -0.040 -0.286 -0.633 0.473 0.233 RESID 56 (W): 0.064 -0.055 1.748 1.494 -1.137 0.439 RESID 57 (F): 0.771 -0.173 -0.179 1.002 0.399 0.725 RESID 58 (Q): 1.639 -0.056 0.696 0.588 -0.440 -0.145 RESID 59 (N): 0.682 -0.102 -0.323 -0.578 -0.463 0.355 RESID 60 (R): 3.450 -0.288 1.170 -1.319 -1.106 0.770 RESID 61 (R): -0.251 -0.319 -0.364 1.521 1.424 0.115 RESID 62 (A): -0.609 -0.032 1.418 0.152 -0.603 -0.356 RESID 63 (K): 1.846 -0.156 0.338 0.796 0.074 0.027 RESID 64 (W): 0.841 0.024 1.142 1.375 -0.757 0.525 RESID 65 (R): -1.472 -0.152 1.680 2.918 0.271 0.650 RESID 66 (K): -7.606 -0.004 0.440 0.601 -0.187 -0.525 RESID 67 (R): -2.423 0.124 1.860 0.345 1.073 -0.789 RESID 68 (E): -1.472 -0.198 -0.570 0.594 0.157 -0.184 RESID 69 (R): -7.744 ----- -0.047 9.478 2.275 -0.844 RESID 70 (F): ----- 0.322 ----- 0.123 1.638 ----- DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 51 Average Difference: 0.771 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 54 Average Difference: 0.027 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 54 Average Difference: -0.019 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.695 ppm Count: 55 Average Difference: -0.372 +/- 1.669 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 55 Average Difference: -0.137 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 52 Average Difference: -0.173 +/- 0.505 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 4.184 0.816 RESID 16 (F): C 176.744 176.744 174.743 2.001 RESID 16 (F): CA 57.425 57.425 59.348 -1.923 RESID 16 (F): CB 41.475 41.475 37.872 3.603 RESID 16 (F): H 9.114 9.114 8.149 0.965 RESID 17 (T): N 113.394 113.394 113.721 -0.327 RESID 17 (T): HA 4.552 4.552 4.707 -0.155 RESID 17 (T): C 175.352 175.352 175.550 -0.198 RESID 17 (T): CA 60.392 60.392 59.849 0.543 RESID 17 (T): CB 71.013 71.013 70.702 0.311 RESID 17 (T): H 9.106 9.106 8.477 0.629 RESID 18 (S): HA 4.146 4.146 4.245 -0.099 RESID 18 (S): C 176.860 176.860 176.042 0.818 RESID 18 (S): CA 62.173 62.173 61.722 0.451 RESID 18 (S): CB 62.172 62.172 63.121 -0.949 RESID 19 (Y): N 121.561 121.561 121.865 -0.304 RESID 19 (Y): HA 4.340 4.340 4.096 0.244 RESID 19 (Y): C 176.860 176.860 177.014 -0.154 RESID 19 (Y): CA 60.736 60.736 62.032 -1.296 RESID 19 (Y): CB 38.557 38.557 38.151 0.406 RESID 19 (Y): H 8.145 8.145 7.883 0.262 RESID 20 (Q): N 116.967 116.967 118.508 -1.541 RESID 20 (Q): HA 3.359 3.359 3.706 -0.347 RESID 20 (Q): C 177.344 177.344 177.849 -0.505 RESID 20 (Q): CA 59.633 59.633 59.043 0.590 RESID 20 (Q): CB 27.866 27.866 28.107 -0.241 RESID 20 (Q): H 7.545 7.545 8.133 -0.588 RESID 21 (L): N 115.751 115.751 119.283 -3.532 RESID 21 (L): HA 3.532 3.532 3.502 0.030 RESID 21 (L): C 178.858 178.858 178.969 -0.111 RESID 21 (L): CA 57.774 57.774 57.522 0.252 RESID 21 (L): CB 41.660 41.660 41.358 0.303 RESID 21 (L): H 8.116 8.116 7.870 0.246 RESID 22 (E): N 118.939 118.939 119.273 -0.334 RESID 22 (E): HA 3.876 3.876 3.931 -0.055 RESID 22 (E): C 179.617 179.617 179.395 0.222 RESID 22 (E): CA 59.244 59.244 59.262 -0.018 RESID 22 (E): CB 29.454 29.454 29.213 0.241 RESID 22 (E): H 8.108 8.108 7.657 0.451 RESID 23 (E): N 117.643 117.643 119.654 -2.011 RESID 23 (E): HA 3.699 3.699 3.942 -0.243 RESID 23 (E): C 179.328 179.328 178.923 0.405 RESID 23 (E): CA 58.616 58.616 58.468 0.148 RESID 23 (E): CB 29.191 29.191 29.263 -0.072 RESID 23 (E): H 7.631 7.631 7.620 0.011 RESID 24 (L): N 122.218 122.218 119.661 2.557 RESID 24 (L): HA 3.490 3.490 3.699 -0.209 RESID 24 (L): C 177.731 177.731 178.645 -0.914 RESID 24 (L): CA 58.732 58.732 58.052 0.680 RESID 24 (L): CB 38.207 38.207 40.648 -2.441 RESID 24 (L): H 7.995 7.995 7.960 0.035 RESID 25 (E): N 118.406 118.406 118.522 -0.116 RESID 25 (E): HA 4.278 4.278 4.055 0.223 RESID 25 (E): C 179.059 179.059 178.764 0.295 RESID 25 (E): CA 58.612 58.612 59.256 -0.644 RESID 25 (E): CB 28.957 28.957 29.421 -0.464 RESID 25 (E): H 7.833 7.833 7.607 0.226 RESID 26 (K): N 118.033 118.033 119.788 -1.755 RESID 26 (K): HA 3.978 3.978 3.926 0.052 RESID 26 (K): C 180.388 180.388 179.057 1.331 RESID 26 (K): CA 59.919 59.919 59.572 0.347 RESID 26 (K): CB 32.821 32.821 32.384 0.437 RESID 26 (K): H 7.795 7.795 7.247 0.548 RESID 27 (V): N 118.207 118.207 118.932 -0.725 RESID 27 (V): HA 3.853 3.853 3.682 0.171 RESID 27 (V): C 177.057 177.057 177.892 -0.835 RESID 27 (V): CA 66.944 66.944 66.080 0.864 RESID 27 (V): CB 31.034 31.034 31.786 -0.752 RESID 27 (V): H 7.316 7.316 7.499 -0.183 RESID 28 (F): N 122.791 122.791 119.979 2.812 RESID 28 (F): HA 4.744 4.744 4.586 0.158 RESID 28 (F): C 175.721 175.721 177.049 -1.328 RESID 28 (F): CA 61.452 61.452 60.699 0.753 RESID 28 (F): CB 38.872 38.872 39.255 -0.383 RESID 28 (F): H 8.540 8.540 7.848 0.692 RESID 29 (Q): N 112.048 112.048 117.416 -5.368 RESID 29 (Q): HA 3.843 3.843 3.943 -0.100 RESID 29 (Q): C 177.467 177.467 177.701 -0.234 RESID 29 (Q): CA 57.595 57.595 57.827 -0.232 RESID 29 (Q): CB 28.204 28.204 28.538 -0.334 RESID 29 (Q): H 8.129 8.129 7.836 0.293 RESID 30 (K): N 118.854 118.854 117.137 1.717 RESID 30 (K): HA 4.260 4.260 4.137 0.123 RESID 30 (K): C 176.920 176.920 177.362 -0.442 RESID 30 (K): CA 57.449 57.449 57.664 -0.215 RESID 30 (K): CB 33.450 33.450 33.400 0.050 RESID 30 (K): H 7.599 7.599 7.647 -0.048 RESID 31 (T): N 115.210 115.210 112.772 2.438 RESID 31 (T): HA 4.279 4.279 4.431 -0.152 RESID 31 (T): C 171.092 171.092 174.295 -3.203 RESID 31 (T): CA 59.113 59.113 61.304 -2.191 RESID 31 (T): CB 69.375 69.375 69.880 -0.505 RESID 31 (T): H 8.840 8.840 7.899 0.941 RESID 32 (H): N 123.048 123.048 126.604 -3.556 RESID 32 (H): HA 4.343 4.343 3.868 0.475 RESID 32 (H): C 174.598 174.598 175.104 -0.506 RESID 32 (H): CA 55.323 55.323 57.976 -2.653 RESID 32 (H): CB 30.975 30.975 29.271 1.704 RESID 32 (H): H 8.342 8.342 8.387 -0.045 RESID 33 (Y): N 114.650 114.650 119.322 -4.672 RESID 33 (Y): HA 4.703 4.703 4.706 -0.003 RESID 33 (Y): C 172.558 172.558 173.843 -1.285 RESID 33 (Y): CA 55.146 55.146 54.727 0.419 RESID 33 (Y): CB 38.868 38.868 38.536 0.332 RESID 33 (Y): H 8.109 8.109 7.629 0.480 RESID 34 (P): HA 4.273 4.273 4.473 -0.200 RESID 34 (P): C 177.097 177.097 176.353 0.744 RESID 34 (P): CA 62.413 62.413 62.604 -0.191 RESID 34 (P): CB 30.790 30.790 31.837 -1.047 RESID 35 (D): N 124.197 124.197 125.804 -1.607 RESID 35 (D): HA 4.447 4.447 4.501 -0.054 RESID 35 (D): C 175.603 175.603 177.848 -2.245 RESID 35 (D): CA 52.685 52.685 54.531 -1.846 RESID 35 (D): CB 40.952 40.952 41.579 -0.627 RESID 35 (D): H 8.547 8.547 8.339 0.208 RESID 36 (V): N 118.006 118.006 121.099 -3.093 RESID 36 (V): HA 3.473 3.473 3.714 -0.241 RESID 36 (V): C 176.268 176.268 177.545 -1.277 RESID 36 (V): CA 66.404 66.404 66.021 0.383 RESID 36 (V): CB 31.419 31.419 32.146 -0.727 RESID 36 (V): H 8.281 8.281 8.454 -0.173 RESID 37 (Y): N 121.225 121.225 120.578 0.647 RESID 37 (Y): HA 4.305 4.305 4.271 0.034 RESID 37 (Y): C 178.136 178.136 176.845 1.291 RESID 37 (Y): CA 60.808 60.808 61.311 -0.503 RESID 37 (Y): CB 37.392 37.392 37.359 0.033 RESID 37 (Y): H 7.423 7.423 8.302 -0.879 RESID 38 (A): N 122.550 122.550 121.739 0.811 RESID 38 (A): HA 4.071 4.071 4.032 0.039 RESID 38 (A): C 182.258 182.258 179.946 2.312 RESID 38 (A): CA 54.885 54.885 55.136 -0.252 RESID 38 (A): CB 18.336 18.336 18.019 0.317 RESID 38 (A): H 8.376 8.376 8.488 -0.112 RESID 39 (R): N 117.400 117.400 117.653 -0.253 RESID 39 (R): HA 3.834 3.834 3.965 -0.131 RESID 39 (R): C 178.142 178.142 178.908 -0.766 RESID 39 (R): CA 60.991 60.991 59.166 1.825 RESID 39 (R): CB 31.335 31.335 30.098 1.237 RESID 39 (R): H 8.699 8.699 8.135 0.564 RESID 40 (E): N 121.231 121.231 120.411 0.820 RESID 40 (E): HA 3.943 3.943 3.938 0.005 RESID 40 (E): C 179.598 179.598 178.792 0.806 RESID 40 (E): CA 59.805 59.805 59.378 0.427 RESID 40 (E): CB 29.508 29.508 29.140 0.368 RESID 40 (E): H 8.672 8.672 8.084 0.588 RESID 41 (Q): N 118.662 118.662 117.828 0.834 RESID 41 (Q): HA 3.958 3.958 3.948 0.010 RESID 41 (Q): C 178.675 178.675 178.703 -0.028 RESID 41 (Q): CA 58.594 58.594 57.871 0.723 RESID 41 (Q): CB 28.396 28.396 28.208 0.188 RESID 41 (Q): H 8.264 8.264 7.756 0.508 RESID 42 (L): N 121.044 121.044 120.905 0.139 RESID 42 (L): HA 4.009 4.009 4.017 -0.008 RESID 42 (L): C 179.727 179.727 177.850 1.877 RESID 42 (L): CA 57.600 57.600 57.189 0.411 RESID 42 (L): CB 42.752 42.752 41.329 1.423 RESID 42 (L): H 7.909 7.909 7.675 0.234 RESID 43 (A): N 124.342 124.342 121.314 3.028 RESID 43 (A): HA 3.697 3.697 4.223 -0.526 RESID 43 (A): C 179.056 179.056 179.003 0.053 RESID 43 (A): CA 55.561 55.561 54.376 1.185 RESID 43 (A): CB 17.186 17.186 18.613 -1.427 RESID 43 (A): H 8.647 8.647 7.917 0.730 RESID 44 (M): N 115.878 115.878 116.158 -0.280 RESID 44 (M): HA 4.262 4.262 4.293 -0.031 RESID 44 (M): C 179.154 179.154 178.283 0.871 RESID 44 (M): CA 58.569 58.569 56.379 2.190 RESID 44 (M): CB 32.138 32.138 31.585 0.553 RESID 44 (M): H 7.926 7.926 7.647 0.279 RESID 45 (R): N 116.503 116.503 119.382 -2.879 RESID 45 (R): HA 4.402 4.402 4.184 0.218 RESID 45 (R): C 177.591 177.591 178.494 -0.903 RESID 45 (R): CA 58.315 58.315 58.547 -0.232 RESID 45 (R): CB 30.909 30.909 29.855 1.054 RESID 45 (R): H 7.903 7.903 7.997 -0.094 RESID 46 (T): N 105.711 105.711 108.864 -3.153 RESID 46 (T): HA 4.501 4.501 4.492 0.009 RESID 46 (T): C 174.417 174.417 174.565 -0.148 RESID 46 (T): CA 61.808 61.808 62.376 -0.568 RESID 46 (T): CB 70.714 70.714 69.678 1.036 RESID 46 (T): H 7.662 7.662 7.897 -0.235 RESID 47 (D): N 120.391 120.391 118.877 1.514 RESID 47 (D): HA 4.472 4.472 4.395 0.077 RESID 47 (D): C 174.537 174.537 175.640 -1.103 RESID 47 (D): CA 55.933 55.933 55.521 0.412 RESID 47 (D): CB 39.565 39.565 39.492 0.073 RESID 47 (D): H 7.922 7.922 7.991 -0.069 RESID 48 (L): N 118.406 118.406 118.832 -0.426 RESID 48 (L): HA 4.891 4.891 4.549 0.342 RESID 48 (L): C 176.180 176.180 176.460 -0.280 RESID 48 (L): CA 52.943 52.943 54.436 -1.493 RESID 48 (L): CB 46.638 46.638 43.511 3.127 RESID 48 (L): H 8.072 8.072 7.524 0.548 RESID 49 (T): N 106.891 106.891 112.865 -5.974 RESID 49 (T): HA 4.597 4.597 4.574 0.023 RESID 49 (T): C 175.667 175.667 175.835 -0.168 RESID 49 (T): CA 59.573 59.573 60.578 -1.005 RESID 49 (T): CB 71.085 71.085 70.656 0.429 RESID 49 (T): H 7.071 7.071 8.089 -1.018 RESID 50 (E): N 124.013 124.013 123.482 0.531 RESID 50 (E): HA 3.721 3.721 3.903 -0.182 RESID 50 (E): C 178.112 178.112 178.627 -0.515 RESID 50 (E): CA 60.982 60.982 60.332 0.650 RESID 50 (E): CB 28.654 28.654 29.551 -0.897 RESID 50 (E): H 9.271 9.271 9.064 0.207 RESID 51 (A): N 119.708 119.708 122.445 -2.737 RESID 51 (A): HA 4.108 4.108 4.196 -0.088 RESID 51 (A): C 180.493 180.493 179.977 0.516 RESID 51 (A): CA 55.200 55.200 55.068 0.132 RESID 51 (A): CB 18.397 18.397 18.245 0.152 RESID 51 (A): H 8.377 8.377 8.403 -0.026 RESID 52 (R): N 117.740 117.740 118.790 -1.050 RESID 52 (R): HA 4.213 4.213 4.364 -0.151 RESID 52 (R): C 179.734 179.734 179.136 0.598 RESID 52 (R): CA 59.006 59.006 58.439 0.567 RESID 52 (R): CB 30.626 30.626 30.012 0.615 RESID 52 (R): H 7.756 7.756 7.809 -0.053 RESID 53 (V): N 120.607 120.607 120.353 0.254 RESID 53 (V): HA 3.706 3.706 3.818 -0.112 RESID 53 (V): C 177.734 177.734 177.827 -0.093 RESID 53 (V): CA 67.350 67.350 66.415 0.935 RESID 53 (V): CB 31.900 31.900 31.113 0.787 RESID 53 (V): H 8.206 8.206 8.080 0.126 RESID 54 (Q): N 119.441 119.441 120.372 -0.931 RESID 54 (Q): HA 4.401 4.401 4.108 0.293 RESID 54 (Q): C 179.055 179.055 178.640 0.415 RESID 54 (Q): CA 60.036 60.036 59.585 0.451 RESID 54 (Q): CB 28.509 28.509 28.777 -0.268 RESID 54 (Q): H 8.747 8.747 7.924 0.823 RESID 55 (V): N 119.951 119.951 119.258 0.693 RESID 55 (V): HA 3.783 3.783 3.767 0.016 RESID 55 (V): C 177.751 177.751 178.037 -0.286 RESID 55 (V): CA 66.575 66.575 66.890 -0.315 RESID 55 (V): CB 32.017 32.017 31.436 0.581 RESID 55 (V): H 7.973 7.973 8.013 -0.040 RESID 56 (W): N 121.386 121.386 121.911 -0.525 RESID 56 (W): HA 4.075 4.075 4.276 -0.201 RESID 56 (W): C 179.849 179.849 178.164 1.685 RESID 56 (W): CA 63.249 63.249 61.971 1.278 RESID 56 (W): CB 28.266 28.266 29.659 -1.393 RESID 56 (W): H 8.351 8.351 7.883 0.468 RESID 57 (F): N 118.444 118.444 117.407 1.037 RESID 57 (F): HA 3.629 3.629 4.048 -0.419 RESID 57 (F): C 178.058 178.058 178.444 -0.386 RESID 57 (F): CA 63.831 63.831 62.319 1.512 RESID 57 (F): CB 39.161 39.161 38.931 0.230 RESID 57 (F): H 8.924 8.924 8.340 0.584 RESID 58 (Q): N 119.552 119.552 118.203 1.349 RESID 58 (Q): HA 3.958 3.958 4.031 -0.073 RESID 58 (Q): C 179.475 179.475 178.765 0.710 RESID 58 (Q): CA 59.730 59.730 58.832 0.898 RESID 58 (Q): CB 28.108 28.108 28.162 -0.054 RESID 58 (Q): H 8.322 8.322 8.617 -0.295 RESID 59 (N): N 119.095 119.095 118.169 0.926 RESID 59 (N): HA 4.344 4.344 4.440 -0.096 RESID 59 (N): C 177.212 177.212 177.789 -0.577 RESID 59 (N): CA 55.536 55.536 55.567 -0.031 RESID 59 (N): CB 37.920 37.920 38.502 -0.582 RESID 59 (N): H 8.158 8.158 7.919 0.239 RESID 60 (R): N 124.480 124.480 120.323 4.157 RESID 60 (R): HA 3.383 3.383 3.766 -0.383 RESID 60 (R): C 179.622 179.622 178.808 0.814 RESID 60 (R): CA 56.532 56.532 58.016 -1.484 RESID 60 (R): CB 27.904 27.904 29.169 -1.266 RESID 60 (R): H 8.494 8.494 8.038 0.456 RESID 61 (R): N 118.870 118.870 118.355 0.515 RESID 61 (R): HA 3.946 3.946 4.217 -0.271 RESID 61 (R): C 178.392 178.392 178.247 0.145 RESID 61 (R): CA 60.599 60.599 59.480 1.119 RESID 61 (R): CB 31.546 31.546 30.128 1.418 RESID 61 (R): H 8.310 8.310 8.012 0.298 RESID 62 (A): N 121.373 121.373 121.988 -0.615 RESID 62 (A): HA 4.163 4.163 4.211 -0.048 RESID 62 (A): C 179.899 179.899 178.465 1.434 RESID 62 (A): CA 55.109 55.109 54.712 0.397 RESID 62 (A): CB 17.754 17.754 18.393 -0.639 RESID 62 (A): H 7.382 7.382 7.725 -0.343 RESID 63 (K): N 118.540 118.540 116.096 2.444 RESID 63 (K): HA 3.986 3.986 4.233 -0.247 RESID 63 (K): C 178.259 178.259 178.386 -0.127 RESID 63 (K): CA 58.727 58.727 58.261 0.466 RESID 63 (K): CB 32.634 32.634 32.616 0.018 RESID 63 (K): H 7.573 7.573 7.554 0.019 RESID 64 (W): N 121.094 121.094 120.790 0.304 RESID 64 (W): HA 4.436 4.436 4.434 0.002 RESID 64 (W): C 177.662 177.662 176.530 1.132 RESID 64 (W): CA 60.130 60.130 59.562 0.568 RESID 64 (W): CB 29.138 29.138 30.070 -0.932 RESID 64 (W): H 8.032 8.032 7.680 0.352 RESID 65 (R): N 118.674 118.674 118.217 0.457 RESID 65 (R): HA 3.783 3.783 4.268 -0.485 RESID 65 (R): C 177.342 177.342 175.959 1.383 RESID 65 (R): CA 58.290 58.290 55.346 2.944 RESID 65 (R): CB 30.580 30.580 30.687 -0.107 RESID 65 (R): H 8.232 8.232 7.620 0.612 RESID 66 (K): N 118.567 118.567 122.011 -3.444 RESID 66 (K): HA 4.122 4.122 4.140 -0.018 RESID 66 (K): C 177.060 177.060 176.038 1.022 RESID 66 (K): CA 57.389 57.389 56.517 0.872 RESID 66 (K): CB 32.659 32.659 30.989 1.670 RESID 66 (K): H 7.591 7.591 8.582 -0.991 RESID 67 (R): N 119.185 119.185 125.274 -6.089 RESID 67 (R): HA 4.183 4.183 4.537 -0.354 RESID 67 (R): C 176.830 176.830 176.081 0.749 RESID 67 (R): CA 56.879 56.879 55.973 0.906 RESID 67 (R): CB 30.226 30.226 31.343 -1.117 RESID 67 (R): H 7.722 7.722 8.033 -0.311 RESID 68 (E): N 120.614 120.614 126.374 -5.760 RESID 68 (E): HA 4.087 4.087 4.270 -0.183 RESID 68 (E): C 176.803 176.803 177.185 -0.382 RESID 68 (E): CA 57.076 57.076 57.796 -0.720 RESID 68 (E): CB 30.099 30.099 30.125 -0.025 RESID 68 (E): H 8.157 8.157 8.919 -0.762 RESID 69 (R): N 120.012 120.012 117.600 2.412 RESID 69 (R): C 176.270 176.270 175.348 0.922 RESID 69 (R): CA 66.543 66.543 55.961 10.582 RESID 69 (R): CB 32.203 32.203 31.474 0.729 RESID 69 (R): H 7.974 7.974 8.121 -0.147 RESID 70 (F): HA 4.577 4.577 4.371 0.206 RESID 70 (F): CA 58.021 58.021 59.114 -1.093 RESID 70 (F): CB 39.295 39.295 39.577 -0.282 N HA C CA CB H RESID 17 (T): -0.327 -0.155 -0.198 0.543 0.311 0.629 RESID 18 (S): ----- -0.099 0.818 0.451 -0.949 ----- RESID 19 (Y): -0.304 0.244 -0.154 -1.296 0.406 0.262 RESID 20 (Q): -1.541 -0.347 -0.505 0.590 -0.241 -0.588 RESID 21 (L): -3.532 0.030 -0.111 0.252 0.303 0.246 RESID 22 (E): -0.334 -0.055 0.222 -0.018 0.241 0.451 RESID 23 (E): -2.011 -0.243 0.405 0.148 -0.072 0.011 RESID 24 (L): 2.557 -0.209 -0.914 0.680 -2.441 0.035 RESID 25 (E): -0.116 0.223 0.295 -0.644 -0.464 0.226 RESID 26 (K): -1.755 0.052 1.331 0.347 0.437 0.548 RESID 27 (V): -0.725 0.171 -0.835 0.864 -0.752 -0.183 RESID 28 (F): 2.812 0.158 -1.328 0.753 -0.383 0.692 RESID 29 (Q): -5.368 -0.100 -0.234 -0.232 -0.334 0.293 RESID 30 (K): 1.717 0.123 -0.442 -0.215 0.050 -0.048 RESID 31 (T): 2.438 -0.152 -3.203 -2.191 -0.505 0.941 RESID 32 (H): -3.556 0.475 -0.506 -2.653 1.704 -0.045 RESID 33 (Y): -4.672 -0.003 -1.285 0.419 0.332 0.480 RESID 34 (P): ----- -0.200 0.744 -0.191 -1.047 ----- RESID 35 (D): -1.607 -0.054 -2.245 -1.846 -0.627 0.208 RESID 36 (V): -3.093 -0.241 -1.277 0.383 -0.727 -0.173 RESID 37 (Y): 0.647 0.034 1.291 -0.503 0.033 -0.879 RESID 38 (A): 0.811 0.039 2.312 -0.252 0.317 -0.112 RESID 39 (R): -0.253 -0.131 -0.766 1.825 1.237 0.564 RESID 40 (E): 0.820 0.005 0.806 0.427 0.368 0.588 RESID 41 (Q): 0.834 0.010 -0.028 0.723 0.188 0.508 RESID 42 (L): 0.139 -0.008 1.877 0.411 1.423 0.234 RESID 43 (A): 3.028 -0.526 0.053 1.185 -1.427 0.730 RESID 44 (M): -0.280 -0.031 0.871 2.190 0.553 0.279 RESID 45 (R): -2.879 0.218 -0.903 -0.232 1.054 -0.094 RESID 46 (T): -3.153 0.009 -0.148 -0.568 1.036 -0.235 RESID 47 (D): 1.514 0.077 -1.103 0.412 0.073 -0.069 RESID 48 (L): -0.426 0.342 -0.280 -1.493 3.127 0.548 RESID 49 (T): -5.974 0.023 -0.168 -1.005 0.429 -1.018 RESID 50 (E): 0.531 -0.182 -0.515 0.650 -0.897 0.207 RESID 51 (A): -2.737 -0.088 0.516 0.132 0.152 -0.026 RESID 52 (R): -1.050 -0.151 0.598 0.567 0.615 -0.053 RESID 53 (V): 0.254 -0.112 -0.093 0.935 0.787 0.126 RESID 54 (Q): -0.931 0.293 0.415 0.451 -0.268 0.823 RESID 55 (V): 0.693 0.016 -0.286 -0.315 0.581 -0.040 RESID 56 (W): -0.525 -0.201 1.685 1.278 -1.393 0.468 RESID 57 (F): 1.037 -0.419 -0.386 1.512 0.230 0.584 RESID 58 (Q): 1.349 -0.073 0.710 0.898 -0.054 -0.295 RESID 59 (N): 0.926 -0.096 -0.577 -0.031 -0.582 0.239 RESID 60 (R): 4.157 -0.383 0.814 -1.484 -1.266 0.456 RESID 61 (R): 0.515 -0.271 0.145 1.119 1.418 0.298 RESID 62 (A): -0.615 -0.048 1.434 0.397 -0.639 -0.343 RESID 63 (K): 2.444 -0.247 -0.127 0.466 0.018 0.019 RESID 64 (W): 0.304 0.002 1.132 0.568 -0.932 0.352 RESID 65 (R): 0.457 -0.485 1.383 2.944 -0.107 0.612 RESID 66 (K): -3.444 -0.018 1.022 0.872 1.670 -0.991 RESID 67 (R): -6.089 -0.354 0.749 0.906 -1.117 -0.311 RESID 68 (E): -5.760 -0.183 -0.382 -0.720 -0.025 -0.762 RESID 69 (R): 2.412 ----- 0.922 10.582 0.729 -0.147 RESID 70 (F): ----- 0.206 ----- -1.093 -0.282 ----- DATA CS_STAT_INFO N RMS: 2.490 ppm Count: 51 Average Difference: 0.601 +/- 2.440 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 54 Average Difference: 0.043 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 54 Average Difference: -0.103 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.777 ppm Count: 55 Average Difference: -0.327 +/- 1.762 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 55 Average Difference: -0.107 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 52 Average Difference: -0.139 +/- 0.464 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 5.182 -0.182 RESID 16 (F): C 176.744 176.744 176.531 0.213 RESID 16 (F): CA 57.425 57.425 55.702 1.723 RESID 16 (F): CB 41.475 41.475 41.176 0.299 RESID 16 (F): H 9.114 9.114 7.648 1.466 RESID 17 (T): N 113.394 113.394 114.242 -0.848 RESID 17 (T): HA 4.552 4.552 4.474 0.078 RESID 17 (T): C 175.352 175.352 175.931 -0.579 RESID 17 (T): CA 60.392 60.392 60.965 -0.573 RESID 17 (T): CB 71.013 71.013 70.653 0.360 RESID 17 (T): H 9.106 9.106 8.884 0.222 RESID 18 (S): HA 4.146 4.146 4.183 -0.037 RESID 18 (S): C 176.860 176.860 176.504 0.356 RESID 18 (S): CA 62.173 62.173 61.712 0.461 RESID 18 (S): CB 62.172 62.172 62.764 -0.592 RESID 19 (Y): N 121.561 121.561 121.149 0.412 RESID 19 (Y): HA 4.340 4.340 4.077 0.263 RESID 19 (Y): C 176.860 176.860 177.258 -0.398 RESID 19 (Y): CA 60.736 60.736 61.195 -0.459 RESID 19 (Y): CB 38.557 38.557 38.209 0.348 RESID 19 (Y): H 8.145 8.145 8.341 -0.196 RESID 20 (Q): N 116.967 116.967 117.891 -0.924 RESID 20 (Q): HA 3.359 3.359 3.627 -0.268 RESID 20 (Q): C 177.344 177.344 178.217 -0.873 RESID 20 (Q): CA 59.633 59.633 59.013 0.620 RESID 20 (Q): CB 27.866 27.866 28.715 -0.849 RESID 20 (Q): H 7.545 7.545 7.672 -0.127 RESID 21 (L): N 115.751 115.751 119.652 -3.901 RESID 21 (L): HA 3.532 3.532 3.509 0.023 RESID 21 (L): C 178.858 178.858 178.847 0.011 RESID 21 (L): CA 57.774 57.774 57.648 0.126 RESID 21 (L): CB 41.660 41.660 41.447 0.213 RESID 21 (L): H 8.116 8.116 7.869 0.247 RESID 22 (E): N 118.939 118.939 117.662 1.277 RESID 22 (E): HA 3.876 3.876 3.946 -0.070 RESID 22 (E): C 179.617 179.617 179.147 0.470 RESID 22 (E): CA 59.244 59.244 58.843 0.401 RESID 22 (E): CB 29.454 29.454 28.677 0.777 RESID 22 (E): H 8.108 8.108 7.674 0.434 RESID 23 (E): N 117.643 117.643 119.015 -1.372 RESID 23 (E): HA 3.699 3.699 4.016 -0.317 RESID 23 (E): C 179.328 179.328 178.846 0.482 RESID 23 (E): CA 58.616 58.616 57.997 0.619 RESID 23 (E): CB 29.191 29.191 29.314 -0.123 RESID 23 (E): H 7.631 7.631 7.319 0.312 RESID 24 (L): N 122.218 122.218 119.573 2.645 RESID 24 (L): HA 3.490 3.490 3.582 -0.092 RESID 24 (L): C 177.731 177.731 178.526 -0.795 RESID 24 (L): CA 58.732 58.732 57.826 0.906 RESID 24 (L): CB 38.207 38.207 40.598 -2.391 RESID 24 (L): H 7.995 7.995 7.804 0.191 RESID 25 (E): N 118.406 118.406 117.024 1.382 RESID 25 (E): HA 4.278 4.278 4.241 0.037 RESID 25 (E): C 179.059 179.059 178.642 0.417 RESID 25 (E): CA 58.612 58.612 58.801 -0.189 RESID 25 (E): CB 28.957 28.957 28.680 0.277 RESID 25 (E): H 7.833 7.833 8.003 -0.170 RESID 26 (K): N 118.033 118.033 120.985 -2.952 RESID 26 (K): HA 3.978 3.978 4.072 -0.094 RESID 26 (K): C 180.388 180.388 178.732 1.656 RESID 26 (K): CA 59.919 59.919 59.308 0.611 RESID 26 (K): CB 32.821 32.821 32.322 0.499 RESID 26 (K): H 7.795 7.795 7.472 0.323 RESID 27 (V): N 118.207 118.207 118.778 -0.571 RESID 27 (V): HA 3.853 3.853 3.720 0.133 RESID 27 (V): C 177.057 177.057 177.956 -0.899 RESID 27 (V): CA 66.944 66.944 65.401 1.543 RESID 27 (V): CB 31.034 31.034 31.661 -0.627 RESID 27 (V): H 7.316 7.316 7.774 -0.458 RESID 28 (F): N 122.791 122.791 121.502 1.289 RESID 28 (F): HA 4.744 4.744 4.859 -0.115 RESID 28 (F): C 175.721 175.721 176.521 -0.800 RESID 28 (F): CA 61.452 61.452 60.653 0.799 RESID 28 (F): CB 38.872 38.872 39.487 -0.615 RESID 28 (F): H 8.540 8.540 7.914 0.626 RESID 29 (Q): N 112.048 112.048 116.784 -4.736 RESID 29 (Q): HA 3.843 3.843 3.916 -0.073 RESID 29 (Q): C 177.467 177.467 177.507 -0.040 RESID 29 (Q): CA 57.595 57.595 57.301 0.294 RESID 29 (Q): CB 28.204 28.204 28.425 -0.222 RESID 29 (Q): H 8.129 8.129 7.738 0.391 RESID 30 (K): N 118.854 118.854 119.198 -0.344 RESID 30 (K): HA 4.260 4.260 3.996 0.264 RESID 30 (K): C 176.920 176.920 177.105 -0.185 RESID 30 (K): CA 57.449 57.449 57.969 -0.520 RESID 30 (K): CB 33.450 33.450 32.997 0.453 RESID 30 (K): H 7.599 7.599 7.777 -0.178 RESID 31 (T): N 115.210 115.210 111.269 3.941 RESID 31 (T): HA 4.279 4.279 4.128 0.151 RESID 31 (T): C 171.092 171.092 173.967 -2.875 RESID 31 (T): CA 59.113 59.113 61.527 -2.414 RESID 31 (T): CB 69.375 69.375 70.023 -0.648 RESID 31 (T): H 8.840 8.840 7.619 1.221 RESID 32 (H): N 123.048 123.048 126.017 -2.969 RESID 32 (H): HA 4.343 4.343 4.320 0.023 RESID 32 (H): C 174.598 174.598 174.707 -0.109 RESID 32 (H): CA 55.323 55.323 57.245 -1.923 RESID 32 (H): CB 30.975 30.975 29.569 1.406 RESID 32 (H): H 8.342 8.342 8.318 0.024 RESID 33 (Y): N 114.650 114.650 116.017 -1.367 RESID 33 (Y): HA 4.703 4.703 4.839 -0.136 RESID 33 (Y): C 172.558 172.558 173.494 -0.936 RESID 33 (Y): CA 55.146 55.146 53.440 1.706 RESID 33 (Y): CB 38.868 38.868 37.923 0.945 RESID 33 (Y): H 8.109 8.109 7.116 0.993 RESID 34 (P): HA 4.273 4.273 4.356 -0.083 RESID 34 (P): C 177.097 177.097 176.411 0.686 RESID 34 (P): CA 62.413 62.413 62.734 -0.321 RESID 34 (P): CB 30.790 30.790 32.122 -1.332 RESID 35 (D): N 124.197 124.197 123.657 0.540 RESID 35 (D): HA 4.447 4.447 4.491 -0.044 RESID 35 (D): C 175.603 175.603 177.796 -2.193 RESID 35 (D): CA 52.685 52.685 53.734 -1.050 RESID 35 (D): CB 40.952 40.952 41.864 -0.912 RESID 35 (D): H 8.547 8.547 8.141 0.406 RESID 36 (V): N 118.006 118.006 119.168 -1.162 RESID 36 (V): HA 3.473 3.473 3.758 -0.285 RESID 36 (V): C 176.268 176.268 176.842 -0.574 RESID 36 (V): CA 66.404 66.404 65.504 0.900 RESID 36 (V): CB 31.419 31.419 31.948 -0.529 RESID 36 (V): H 8.281 8.281 8.340 -0.059 RESID 37 (Y): N 121.225 121.225 119.666 1.559 RESID 37 (Y): HA 4.305 4.305 4.498 -0.193 RESID 37 (Y): C 178.136 178.136 176.832 1.304 RESID 37 (Y): CA 60.808 60.808 60.872 -0.064 RESID 37 (Y): CB 37.392 37.392 38.010 -0.618 RESID 37 (Y): H 7.423 7.423 8.085 -0.662 RESID 38 (A): N 122.550 122.550 120.501 2.049 RESID 38 (A): HA 4.071 4.071 3.890 0.181 RESID 38 (A): C 182.258 182.258 179.930 2.328 RESID 38 (A): CA 54.885 54.885 54.527 0.358 RESID 38 (A): CB 18.336 18.336 18.118 0.218 RESID 38 (A): H 8.376 8.376 7.867 0.509 RESID 39 (R): N 117.400 117.400 118.218 -0.818 RESID 39 (R): HA 3.834 3.834 4.019 -0.185 RESID 39 (R): C 178.142 178.142 178.815 -0.673 RESID 39 (R): CA 60.991 60.991 58.192 2.799 RESID 39 (R): CB 31.335 31.335 29.472 1.863 RESID 39 (R): H 8.699 8.699 8.102 0.597 RESID 40 (E): N 121.231 121.231 120.473 0.758 RESID 40 (E): HA 3.943 3.943 3.872 0.071 RESID 40 (E): C 179.598 179.598 178.903 0.695 RESID 40 (E): CA 59.805 59.805 59.850 -0.045 RESID 40 (E): CB 29.508 29.508 29.355 0.153 RESID 40 (E): H 8.672 8.672 8.195 0.477 RESID 41 (Q): N 118.662 118.662 117.366 1.296 RESID 41 (Q): HA 3.958 3.958 3.987 -0.029 RESID 41 (Q): C 178.675 178.675 178.541 0.134 RESID 41 (Q): CA 58.594 58.594 58.293 0.301 RESID 41 (Q): CB 28.396 28.396 28.288 0.108 RESID 41 (Q): H 8.264 8.264 7.602 0.662 RESID 42 (L): N 121.044 121.044 120.461 0.583 RESID 42 (L): HA 4.009 4.009 3.970 0.039 RESID 42 (L): C 179.727 179.727 178.141 1.586 RESID 42 (L): CA 57.600 57.600 57.105 0.495 RESID 42 (L): CB 42.752 42.752 41.291 1.461 RESID 42 (L): H 7.909 7.909 7.450 0.459 RESID 43 (A): N 124.342 124.342 122.486 1.856 RESID 43 (A): HA 3.697 3.697 4.040 -0.343 RESID 43 (A): C 179.056 179.056 179.767 -0.711 RESID 43 (A): CA 55.561 55.561 54.812 0.749 RESID 43 (A): CB 17.186 17.186 18.682 -1.496 RESID 43 (A): H 8.647 8.647 8.089 0.558 RESID 44 (M): N 115.878 115.878 115.503 0.375 RESID 44 (M): HA 4.262 4.262 4.177 0.085 RESID 44 (M): C 179.154 179.154 178.236 0.918 RESID 44 (M): CA 58.569 58.569 58.429 0.140 RESID 44 (M): CB 32.138 32.138 32.630 -0.492 RESID 44 (M): H 7.926 7.926 7.622 0.304 RESID 45 (R): N 116.503 116.503 116.732 -0.229 RESID 45 (R): HA 4.402 4.402 4.238 0.164 RESID 45 (R): C 177.591 177.591 178.266 -0.675 RESID 45 (R): CA 58.315 58.315 58.054 0.261 RESID 45 (R): CB 30.909 30.909 30.345 0.565 RESID 45 (R): H 7.903 7.903 7.839 0.064 RESID 46 (T): N 105.711 105.711 108.234 -2.523 RESID 46 (T): HA 4.501 4.501 4.363 0.138 RESID 46 (T): C 174.417 174.417 174.759 -0.342 RESID 46 (T): CA 61.808 61.808 62.721 -0.913 RESID 46 (T): CB 70.714 70.714 69.808 0.906 RESID 46 (T): H 7.662 7.662 7.925 -0.263 RESID 47 (D): N 120.391 120.391 118.977 1.414 RESID 47 (D): HA 4.472 4.472 4.385 0.087 RESID 47 (D): C 174.537 174.537 175.436 -0.899 RESID 47 (D): CA 55.933 55.933 55.698 0.235 RESID 47 (D): CB 39.565 39.565 40.186 -0.621 RESID 47 (D): H 7.922 7.922 8.023 -0.101 RESID 48 (L): N 118.406 118.406 118.762 -0.356 RESID 48 (L): HA 4.891 4.891 4.488 0.403 RESID 48 (L): C 176.180 176.180 176.805 -0.625 RESID 48 (L): CA 52.943 52.943 54.860 -1.917 RESID 48 (L): CB 46.638 46.638 43.181 3.457 RESID 48 (L): H 8.072 8.072 7.480 0.592 RESID 49 (T): N 106.891 106.891 114.881 -7.990 RESID 49 (T): HA 4.597 4.597 4.464 0.133 RESID 49 (T): C 175.667 175.667 175.492 0.175 RESID 49 (T): CA 59.573 59.573 61.215 -1.642 RESID 49 (T): CB 71.085 71.085 70.193 0.892 RESID 49 (T): H 7.071 7.071 8.046 -0.975 RESID 50 (E): N 124.013 124.013 126.063 -2.050 RESID 50 (E): HA 3.721 3.721 3.929 -0.207 RESID 50 (E): C 178.112 178.112 178.255 -0.143 RESID 50 (E): CA 60.982 60.982 60.317 0.665 RESID 50 (E): CB 28.654 28.654 29.603 -0.949 RESID 50 (E): H 9.271 9.271 9.046 0.225 RESID 51 (A): N 119.708 119.708 121.021 -1.313 RESID 51 (A): HA 4.108 4.108 4.159 -0.051 RESID 51 (A): C 180.493 180.493 180.364 0.129 RESID 51 (A): CA 55.200 55.200 55.156 0.044 RESID 51 (A): CB 18.397 18.397 18.209 0.188 RESID 51 (A): H 8.377 8.377 8.541 -0.164 RESID 52 (R): N 117.740 117.740 118.938 -1.198 RESID 52 (R): HA 4.213 4.213 4.318 -0.105 RESID 52 (R): C 179.734 179.734 179.167 0.567 RESID 52 (R): CA 59.006 59.006 58.633 0.373 RESID 52 (R): CB 30.626 30.626 29.944 0.682 RESID 52 (R): H 7.756 7.756 7.785 -0.029 RESID 53 (V): N 120.607 120.607 120.420 0.187 RESID 53 (V): HA 3.706 3.706 3.763 -0.057 RESID 53 (V): C 177.734 177.734 178.248 -0.514 RESID 53 (V): CA 67.350 67.350 66.371 0.979 RESID 53 (V): CB 31.900 31.900 30.948 0.952 RESID 53 (V): H 8.206 8.206 8.065 0.141 RESID 54 (Q): N 119.441 119.441 120.078 -0.637 RESID 54 (Q): HA 4.401 4.401 4.215 0.186 RESID 54 (Q): C 179.055 179.055 179.082 -0.027 RESID 54 (Q): CA 60.036 60.036 59.121 0.915 RESID 54 (Q): CB 28.509 28.509 28.491 0.018 RESID 54 (Q): H 8.747 8.747 8.138 0.609 RESID 55 (V): N 119.951 119.951 119.460 0.491 RESID 55 (V): HA 3.783 3.783 3.785 -0.002 RESID 55 (V): C 177.751 177.751 177.834 -0.083 RESID 55 (V): CA 66.575 66.575 66.957 -0.382 RESID 55 (V): CB 32.017 32.017 31.397 0.620 RESID 55 (V): H 7.973 7.973 7.942 0.031 RESID 56 (W): N 121.386 121.386 121.907 -0.521 RESID 56 (W): HA 4.075 4.075 4.166 -0.091 RESID 56 (W): C 179.849 179.849 178.034 1.815 RESID 56 (W): CA 63.249 63.249 61.794 1.455 RESID 56 (W): CB 28.266 28.266 29.279 -1.014 RESID 56 (W): H 8.351 8.351 7.799 0.552 RESID 57 (F): N 118.444 118.444 117.096 1.348 RESID 57 (F): HA 3.629 3.629 3.958 -0.329 RESID 57 (F): C 178.058 178.058 178.191 -0.133 RESID 57 (F): CA 63.831 63.831 62.123 1.708 RESID 57 (F): CB 39.161 39.161 38.869 0.292 RESID 57 (F): H 8.924 8.924 8.094 0.830 RESID 58 (Q): N 119.552 119.552 118.653 0.899 RESID 58 (Q): HA 3.958 3.958 4.035 -0.077 RESID 58 (Q): C 179.475 179.475 178.782 0.693 RESID 58 (Q): CA 59.730 59.730 58.922 0.808 RESID 58 (Q): CB 28.108 28.108 28.078 0.030 RESID 58 (Q): H 8.322 8.322 7.998 0.324 RESID 59 (N): N 119.095 119.095 118.618 0.477 RESID 59 (N): HA 4.344 4.344 4.381 -0.037 RESID 59 (N): C 177.212 177.212 177.644 -0.432 RESID 59 (N): CA 55.536 55.536 56.051 -0.515 RESID 59 (N): CB 37.920 37.920 38.297 -0.377 RESID 59 (N): H 8.158 8.158 7.940 0.218 RESID 60 (R): N 124.480 124.480 120.888 3.592 RESID 60 (R): HA 3.383 3.383 3.657 -0.274 RESID 60 (R): C 179.622 179.622 178.513 1.109 RESID 60 (R): CA 56.532 56.532 58.101 -1.569 RESID 60 (R): CB 27.904 27.904 29.145 -1.240 RESID 60 (R): H 8.494 8.494 7.894 0.600 RESID 61 (R): N 118.870 118.870 118.662 0.208 RESID 61 (R): HA 3.946 3.946 4.360 -0.414 RESID 61 (R): C 178.392 178.392 178.630 -0.238 RESID 61 (R): CA 60.599 60.599 59.004 1.595 RESID 61 (R): CB 31.546 31.546 30.193 1.353 RESID 61 (R): H 8.310 8.310 7.989 0.321 RESID 62 (A): N 121.373 121.373 123.029 -1.656 RESID 62 (A): HA 4.163 4.163 4.465 -0.302 RESID 62 (A): C 179.899 179.899 178.253 1.646 RESID 62 (A): CA 55.109 55.109 54.678 0.431 RESID 62 (A): CB 17.754 17.754 18.665 -0.910 RESID 62 (A): H 7.382 7.382 7.619 -0.237 RESID 63 (K): N 118.540 118.540 116.255 2.285 RESID 63 (K): HA 3.986 3.986 4.120 -0.134 RESID 63 (K): C 178.259 178.259 178.100 0.159 RESID 63 (K): CA 58.727 58.727 58.461 0.266 RESID 63 (K): CB 32.634 32.634 32.393 0.241 RESID 63 (K): H 7.573 7.573 7.665 -0.092 RESID 64 (W): N 121.094 121.094 120.860 0.234 RESID 64 (W): HA 4.436 4.436 4.411 0.025 RESID 64 (W): C 177.662 177.662 175.903 1.759 RESID 64 (W): CA 60.130 60.130 59.459 0.671 RESID 64 (W): CB 29.138 29.138 30.364 -1.226 RESID 64 (W): H 8.032 8.032 7.496 0.536 RESID 65 (R): N 118.674 118.674 119.525 -0.851 RESID 65 (R): HA 3.783 3.783 4.113 -0.330 RESID 65 (R): C 177.342 177.342 176.171 1.171 RESID 65 (R): CA 58.290 58.290 56.084 2.206 RESID 65 (R): CB 30.580 30.580 30.051 0.529 RESID 65 (R): H 8.232 8.232 7.943 0.289 RESID 66 (K): N 118.567 118.567 126.099 -7.532 RESID 66 (K): HA 4.122 4.122 4.154 -0.032 RESID 66 (K): C 177.060 177.060 176.590 0.470 RESID 66 (K): CA 57.389 57.389 57.416 -0.027 RESID 66 (K): CB 32.659 32.659 32.419 0.240 RESID 66 (K): H 7.591 7.591 8.414 -0.823 RESID 67 (R): N 119.185 119.185 118.534 0.651 RESID 67 (R): HA 4.183 4.183 4.072 0.111 RESID 67 (R): C 176.830 176.830 176.144 0.686 RESID 67 (R): CA 56.879 56.879 56.736 0.143 RESID 67 (R): CB 30.226 30.226 27.750 2.476 RESID 67 (R): H 7.722 7.722 8.614 -0.892 RESID 68 (E): N 120.614 120.614 120.505 0.109 RESID 68 (E): HA 4.087 4.087 4.292 -0.205 RESID 68 (E): C 176.803 176.803 176.767 0.036 RESID 68 (E): CA 57.076 57.076 56.754 0.322 RESID 68 (E): CB 30.099 30.099 31.083 -0.984 RESID 68 (E): H 8.157 8.157 7.947 0.210 RESID 69 (R): N 120.012 120.012 124.081 -4.069 RESID 69 (R): C 176.270 176.270 174.050 2.220 RESID 69 (R): CA 66.543 66.543 56.783 9.760 RESID 69 (R): CB 32.203 32.203 29.953 2.249 RESID 69 (R): H 7.974 7.974 8.913 -0.939 RESID 70 (F): HA 4.577 4.577 4.864 -0.287 RESID 70 (F): CA 58.021 58.021 55.496 2.525 RESID 70 (F): CB 39.295 39.295 40.376 -1.081 N HA C CA CB H RESID 17 (T): -0.848 0.078 -0.579 -0.573 0.360 0.222 RESID 18 (S): ----- -0.037 0.356 0.461 -0.592 ----- RESID 19 (Y): 0.412 0.263 -0.398 -0.459 0.348 -0.196 RESID 20 (Q): -0.924 -0.268 -0.873 0.620 -0.849 -0.127 RESID 21 (L): -3.901 0.023 0.011 0.126 0.213 0.247 RESID 22 (E): 1.277 -0.070 0.470 0.401 0.777 0.434 RESID 23 (E): -1.372 -0.317 0.482 0.619 -0.123 0.312 RESID 24 (L): 2.645 -0.092 -0.795 0.906 -2.391 0.191 RESID 25 (E): 1.382 0.037 0.417 -0.189 0.277 -0.170 RESID 26 (K): -2.952 -0.094 1.656 0.611 0.499 0.323 RESID 27 (V): -0.571 0.133 -0.899 1.543 -0.627 -0.458 RESID 28 (F): 1.289 -0.115 -0.800 0.799 -0.615 0.626 RESID 29 (Q): -4.736 -0.073 -0.040 0.294 -0.222 0.391 RESID 30 (K): -0.344 0.264 -0.185 -0.520 0.453 -0.178 RESID 31 (T): 3.941 0.151 -2.875 -2.414 -0.648 1.221 RESID 32 (H): -2.969 0.023 -0.109 -1.923 1.406 0.024 RESID 33 (Y): -1.367 -0.136 -0.936 1.706 0.945 0.993 RESID 34 (P): ----- -0.083 0.686 -0.321 -1.332 ----- RESID 35 (D): 0.540 -0.044 -2.193 -1.050 -0.912 0.406 RESID 36 (V): -1.162 -0.285 -0.574 0.900 -0.529 -0.059 RESID 37 (Y): 1.559 -0.193 1.304 -0.064 -0.618 -0.662 RESID 38 (A): 2.049 0.181 2.328 0.358 0.218 0.509 RESID 39 (R): -0.818 -0.185 -0.673 2.799 1.863 0.597 RESID 40 (E): 0.758 0.071 0.695 -0.045 0.153 0.477 RESID 41 (Q): 1.296 -0.029 0.134 0.301 0.108 0.662 RESID 42 (L): 0.583 0.039 1.586 0.495 1.461 0.459 RESID 43 (A): 1.856 -0.343 -0.711 0.749 -1.496 0.558 RESID 44 (M): 0.375 0.085 0.918 0.140 -0.492 0.304 RESID 45 (R): -0.229 0.164 -0.675 0.261 0.565 0.064 RESID 46 (T): -2.523 0.138 -0.342 -0.913 0.906 -0.263 RESID 47 (D): 1.414 0.087 -0.899 0.235 -0.621 -0.101 RESID 48 (L): -0.356 0.403 -0.625 -1.917 3.457 0.592 RESID 49 (T): -7.990 0.133 0.175 -1.642 0.892 -0.975 RESID 50 (E): -2.050 -0.207 -0.143 0.665 -0.949 0.225 RESID 51 (A): -1.313 -0.051 0.129 0.044 0.188 -0.164 RESID 52 (R): -1.198 -0.105 0.567 0.373 0.682 -0.029 RESID 53 (V): 0.187 -0.057 -0.514 0.979 0.952 0.141 RESID 54 (Q): -0.637 0.186 -0.027 0.915 0.018 0.609 RESID 55 (V): 0.491 -0.002 -0.083 -0.382 0.620 0.031 RESID 56 (W): -0.521 -0.091 1.815 1.455 -1.014 0.552 RESID 57 (F): 1.348 -0.329 -0.133 1.708 0.292 0.830 RESID 58 (Q): 0.899 -0.077 0.693 0.808 0.030 0.324 RESID 59 (N): 0.477 -0.037 -0.432 -0.515 -0.377 0.218 RESID 60 (R): 3.592 -0.274 1.109 -1.569 -1.240 0.600 RESID 61 (R): 0.208 -0.414 -0.238 1.595 1.353 0.321 RESID 62 (A): -1.656 -0.302 1.646 0.431 -0.910 -0.237 RESID 63 (K): 2.285 -0.134 0.159 0.266 0.241 -0.092 RESID 64 (W): 0.234 0.025 1.759 0.671 -1.226 0.536 RESID 65 (R): -0.851 -0.330 1.171 2.206 0.529 0.289 RESID 66 (K): -7.532 -0.032 0.470 -0.027 0.240 -0.823 RESID 67 (R): 0.651 0.111 0.686 0.143 2.476 -0.892 RESID 68 (E): 0.109 -0.205 0.036 0.322 -0.984 0.210 RESID 69 (R): -4.069 ----- 2.220 9.760 2.249 -0.939 RESID 70 (F): ----- -0.287 ----- 2.525 -1.081 ----- DATA CS_STAT_INFO N RMS: 2.355 ppm Count: 51 Average Difference: 0.412 +/- 2.342 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 54 Average Difference: 0.053 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 54 Average Difference: -0.132 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.710 ppm Count: 55 Average Difference: -0.480 +/- 1.656 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 55 Average Difference: -0.095 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 52 Average Difference: -0.185 +/- 0.506 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 4.784 0.216 RESID 16 (F): C 176.744 176.744 177.243 -0.499 RESID 16 (F): CA 57.425 57.425 56.986 0.439 RESID 16 (F): CB 41.475 41.475 39.162 2.313 RESID 16 (F): H 9.114 9.114 7.465 1.649 RESID 17 (T): N 113.394 113.394 116.878 -3.484 RESID 17 (T): HA 4.552 4.552 4.294 0.258 RESID 17 (T): C 175.352 175.352 175.040 0.312 RESID 17 (T): CA 60.392 60.392 63.895 -3.502 RESID 17 (T): CB 71.013 71.013 69.743 1.270 RESID 17 (T): H 9.106 9.106 8.837 0.269 RESID 18 (S): HA 4.146 4.146 4.542 -0.396 RESID 18 (S): C 176.860 176.860 175.329 1.531 RESID 18 (S): CA 62.173 62.173 59.128 3.045 RESID 18 (S): CB 62.172 62.172 62.792 -0.620 RESID 19 (Y): N 121.561 121.561 125.048 -3.487 RESID 19 (Y): HA 4.340 4.340 4.192 0.148 RESID 19 (Y): C 176.860 176.860 177.075 -0.215 RESID 19 (Y): CA 60.736 60.736 61.576 -0.840 RESID 19 (Y): CB 38.557 38.557 38.610 -0.053 RESID 19 (Y): H 8.145 8.145 8.541 -0.396 RESID 20 (Q): N 116.967 116.967 118.139 -1.172 RESID 20 (Q): HA 3.359 3.359 3.752 -0.393 RESID 20 (Q): C 177.344 177.344 177.784 -0.440 RESID 20 (Q): CA 59.633 59.633 59.613 0.020 RESID 20 (Q): CB 27.866 27.866 28.509 -0.643 RESID 20 (Q): H 7.545 7.545 7.861 -0.316 RESID 21 (L): N 115.751 115.751 118.865 -3.114 RESID 21 (L): HA 3.532 3.532 3.725 -0.193 RESID 21 (L): C 178.858 178.858 179.125 -0.267 RESID 21 (L): CA 57.774 57.774 57.251 0.523 RESID 21 (L): CB 41.660 41.660 41.145 0.515 RESID 21 (L): H 8.116 8.116 7.906 0.210 RESID 22 (E): N 118.939 118.939 119.870 -0.931 RESID 22 (E): HA 3.876 3.876 3.895 -0.019 RESID 22 (E): C 179.617 179.617 179.178 0.439 RESID 22 (E): CA 59.244 59.244 59.503 -0.259 RESID 22 (E): CB 29.454 29.454 29.006 0.448 RESID 22 (E): H 8.108 8.108 8.040 0.068 RESID 23 (E): N 117.643 117.643 119.113 -1.470 RESID 23 (E): HA 3.699 3.699 3.943 -0.244 RESID 23 (E): C 179.328 179.328 179.119 0.209 RESID 23 (E): CA 58.616 58.616 58.520 0.096 RESID 23 (E): CB 29.191 29.191 29.201 -0.010 RESID 23 (E): H 7.631 7.631 7.533 0.098 RESID 24 (L): N 122.218 122.218 119.918 2.300 RESID 24 (L): HA 3.490 3.490 3.548 -0.058 RESID 24 (L): C 177.731 177.731 178.830 -1.099 RESID 24 (L): CA 58.732 58.732 58.169 0.563 RESID 24 (L): CB 38.207 38.207 40.504 -2.297 RESID 24 (L): H 7.995 7.995 7.952 0.043 RESID 25 (E): N 118.406 118.406 117.815 0.591 RESID 25 (E): HA 4.278 4.278 4.172 0.106 RESID 25 (E): C 179.059 179.059 179.060 -0.001 RESID 25 (E): CA 58.612 58.612 59.426 -0.814 RESID 25 (E): CB 28.957 28.957 29.167 -0.210 RESID 25 (E): H 7.833 7.833 7.634 0.199 RESID 26 (K): N 118.033 118.033 120.497 -2.464 RESID 26 (K): HA 3.978 3.978 4.088 -0.110 RESID 26 (K): C 180.388 180.388 179.445 0.943 RESID 26 (K): CA 59.919 59.919 59.363 0.556 RESID 26 (K): CB 32.821 32.821 32.441 0.380 RESID 26 (K): H 7.795 7.795 7.786 0.009 RESID 27 (V): N 118.207 118.207 119.453 -1.246 RESID 27 (V): HA 3.853 3.853 3.674 0.179 RESID 27 (V): C 177.057 177.057 177.779 -0.722 RESID 27 (V): CA 66.944 66.944 66.151 0.793 RESID 27 (V): CB 31.034 31.034 31.872 -0.838 RESID 27 (V): H 7.316 7.316 8.120 -0.804 RESID 28 (F): N 122.791 122.791 120.661 2.130 RESID 28 (F): HA 4.744 4.744 4.824 -0.080 RESID 28 (F): C 175.721 175.721 177.068 -1.347 RESID 28 (F): CA 61.452 61.452 60.513 0.939 RESID 28 (F): CB 38.872 38.872 39.414 -0.542 RESID 28 (F): H 8.540 8.540 7.839 0.701 RESID 29 (Q): N 112.048 112.048 117.213 -5.165 RESID 29 (Q): HA 3.843 3.843 3.974 -0.131 RESID 29 (Q): C 177.467 177.467 177.512 -0.045 RESID 29 (Q): CA 57.595 57.595 57.415 0.180 RESID 29 (Q): CB 28.204 28.204 28.477 -0.272 RESID 29 (Q): H 8.129 8.129 8.227 -0.098 RESID 30 (K): N 118.854 118.854 118.731 0.123 RESID 30 (K): HA 4.260 4.260 4.162 0.098 RESID 30 (K): C 176.920 176.920 176.554 0.366 RESID 30 (K): CA 57.449 57.449 57.676 -0.227 RESID 30 (K): CB 33.450 33.450 33.650 -0.200 RESID 30 (K): H 7.599 7.599 7.531 0.068 RESID 31 (T): N 115.210 115.210 110.994 4.216 RESID 31 (T): HA 4.279 4.279 4.253 0.026 RESID 31 (T): C 171.092 171.092 173.392 -2.300 RESID 31 (T): CA 59.113 59.113 61.025 -1.912 RESID 31 (T): CB 69.375 69.375 69.970 -0.595 RESID 31 (T): H 8.840 8.840 7.821 1.019 RESID 32 (H): N 123.048 123.048 123.426 -0.378 RESID 32 (H): HA 4.343 4.343 4.075 0.268 RESID 32 (H): C 174.598 174.598 174.274 0.324 RESID 32 (H): CA 55.323 55.323 57.478 -2.155 RESID 32 (H): CB 30.975 30.975 29.512 1.463 RESID 32 (H): H 8.342 8.342 8.406 -0.064 RESID 33 (Y): N 114.650 114.650 119.257 -4.607 RESID 33 (Y): HA 4.703 4.703 4.747 -0.044 RESID 33 (Y): C 172.558 172.558 173.737 -1.179 RESID 33 (Y): CA 55.146 55.146 54.266 0.880 RESID 33 (Y): CB 38.868 38.868 39.249 -0.381 RESID 33 (Y): H 8.109 8.109 7.568 0.541 RESID 34 (P): HA 4.273 4.273 4.440 -0.167 RESID 34 (P): C 177.097 177.097 175.753 1.344 RESID 34 (P): CA 62.413 62.413 62.597 -0.184 RESID 34 (P): CB 30.790 30.790 31.062 -0.272 RESID 35 (D): N 124.197 124.197 123.710 0.487 RESID 35 (D): HA 4.447 4.447 4.455 -0.008 RESID 35 (D): C 175.603 175.603 178.006 -2.403 RESID 35 (D): CA 52.685 52.685 54.017 -1.332 RESID 35 (D): CB 40.952 40.952 42.590 -1.638 RESID 35 (D): H 8.547 8.547 7.792 0.755 RESID 36 (V): N 118.006 118.006 120.494 -2.488 RESID 36 (V): HA 3.473 3.473 3.777 -0.304 RESID 36 (V): C 176.268 176.268 176.918 -0.650 RESID 36 (V): CA 66.404 66.404 65.690 0.714 RESID 36 (V): CB 31.419 31.419 31.874 -0.455 RESID 36 (V): H 8.281 8.281 8.552 -0.271 RESID 37 (Y): N 121.225 121.225 119.929 1.296 RESID 37 (Y): HA 4.305 4.305 4.213 0.092 RESID 37 (Y): C 178.136 178.136 176.244 1.892 RESID 37 (Y): CA 60.808 60.808 61.093 -0.285 RESID 37 (Y): CB 37.392 37.392 37.948 -0.556 RESID 37 (Y): H 7.423 7.423 8.437 -1.014 RESID 38 (A): N 122.550 122.550 121.853 0.697 RESID 38 (A): HA 4.071 4.071 3.993 0.078 RESID 38 (A): C 182.258 182.258 179.974 2.284 RESID 38 (A): CA 54.885 54.885 54.625 0.260 RESID 38 (A): CB 18.336 18.336 17.898 0.438 RESID 38 (A): H 8.376 8.376 7.811 0.565 RESID 39 (R): N 117.400 117.400 118.459 -1.059 RESID 39 (R): HA 3.834 3.834 3.994 -0.160 RESID 39 (R): C 178.142 178.142 178.918 -0.776 RESID 39 (R): CA 60.991 60.991 58.684 2.307 RESID 39 (R): CB 31.335 31.335 29.463 1.872 RESID 39 (R): H 8.699 8.699 8.129 0.570 RESID 40 (E): N 121.231 121.231 119.469 1.762 RESID 40 (E): HA 3.943 3.943 4.008 -0.065 RESID 40 (E): C 179.598 179.598 179.161 0.437 RESID 40 (E): CA 59.805 59.805 59.072 0.733 RESID 40 (E): CB 29.508 29.508 28.834 0.674 RESID 40 (E): H 8.672 8.672 7.485 1.187 RESID 41 (Q): N 118.662 118.662 118.054 0.608 RESID 41 (Q): HA 3.958 3.958 3.949 0.009 RESID 41 (Q): C 178.675 178.675 178.460 0.215 RESID 41 (Q): CA 58.594 58.594 58.206 0.388 RESID 41 (Q): CB 28.396 28.396 28.232 0.164 RESID 41 (Q): H 8.264 8.264 7.598 0.666 RESID 42 (L): N 121.044 121.044 120.422 0.622 RESID 42 (L): HA 4.009 4.009 4.015 -0.006 RESID 42 (L): C 179.727 179.727 178.684 1.043 RESID 42 (L): CA 57.600 57.600 57.125 0.475 RESID 42 (L): CB 42.752 42.752 41.442 1.310 RESID 42 (L): H 7.909 7.909 7.780 0.129 RESID 43 (A): N 124.342 124.342 122.544 1.798 RESID 43 (A): HA 3.697 3.697 4.160 -0.463 RESID 43 (A): C 179.056 179.056 179.772 -0.716 RESID 43 (A): CA 55.561 55.561 54.872 0.689 RESID 43 (A): CB 17.186 17.186 18.632 -1.446 RESID 43 (A): H 8.647 8.647 7.882 0.765 RESID 44 (M): N 115.878 115.878 115.358 0.520 RESID 44 (M): HA 4.262 4.262 4.278 -0.016 RESID 44 (M): C 179.154 179.154 178.434 0.720 RESID 44 (M): CA 58.569 58.569 56.450 2.119 RESID 44 (M): CB 32.138 32.138 31.464 0.674 RESID 44 (M): H 7.926 7.926 7.773 0.153 RESID 45 (R): N 116.503 116.503 119.397 -2.894 RESID 45 (R): HA 4.402 4.402 4.347 0.055 RESID 45 (R): C 177.591 177.591 178.575 -0.984 RESID 45 (R): CA 58.315 58.315 58.344 -0.029 RESID 45 (R): CB 30.909 30.909 30.130 0.779 RESID 45 (R): H 7.903 7.903 7.987 -0.084 RESID 46 (T): N 105.711 105.711 109.036 -3.325 RESID 46 (T): HA 4.501 4.501 4.463 0.038 RESID 46 (T): C 174.417 174.417 174.791 -0.374 RESID 46 (T): CA 61.808 61.808 62.717 -0.909 RESID 46 (T): CB 70.714 70.714 70.105 0.609 RESID 46 (T): H 7.662 7.662 8.006 -0.344 RESID 47 (D): N 120.391 120.391 118.646 1.745 RESID 47 (D): HA 4.472 4.472 4.325 0.147 RESID 47 (D): C 174.537 174.537 174.878 -0.341 RESID 47 (D): CA 55.933 55.933 55.720 0.213 RESID 47 (D): CB 39.565 39.565 39.212 0.353 RESID 47 (D): H 7.922 7.922 8.167 -0.245 RESID 48 (L): N 118.406 118.406 120.153 -1.747 RESID 48 (L): HA 4.891 4.891 4.594 0.297 RESID 48 (L): C 176.180 176.180 177.091 -0.911 RESID 48 (L): CA 52.943 52.943 54.517 -1.574 RESID 48 (L): CB 46.638 46.638 43.162 3.476 RESID 48 (L): H 8.072 8.072 7.457 0.615 RESID 49 (T): N 106.891 106.891 113.699 -6.808 RESID 49 (T): HA 4.597 4.597 4.272 0.325 RESID 49 (T): C 175.667 175.667 175.725 -0.058 RESID 49 (T): CA 59.573 59.573 61.072 -1.499 RESID 49 (T): CB 71.085 71.085 70.091 0.994 RESID 49 (T): H 7.071 7.071 8.264 -1.193 RESID 50 (E): N 124.013 124.013 121.576 2.437 RESID 50 (E): HA 3.721 3.721 3.920 -0.199 RESID 50 (E): C 178.112 178.112 178.433 -0.321 RESID 50 (E): CA 60.982 60.982 60.097 0.885 RESID 50 (E): CB 28.654 28.654 29.278 -0.624 RESID 50 (E): H 9.271 9.271 8.930 0.341 RESID 51 (A): N 119.708 119.708 120.504 -0.796 RESID 51 (A): HA 4.108 4.108 4.404 -0.296 RESID 51 (A): C 180.493 180.493 180.368 0.125 RESID 51 (A): CA 55.200 55.200 54.917 0.283 RESID 51 (A): CB 18.397 18.397 18.354 0.043 RESID 51 (A): H 8.377 8.377 8.402 -0.025 RESID 52 (R): N 117.740 117.740 117.736 0.004 RESID 52 (R): HA 4.213 4.213 4.218 -0.005 RESID 52 (R): C 179.734 179.734 178.965 0.769 RESID 52 (R): CA 59.006 59.006 58.708 0.298 RESID 52 (R): CB 30.626 30.626 29.850 0.776 RESID 52 (R): H 7.756 7.756 7.541 0.215 RESID 53 (V): N 120.607 120.607 120.338 0.269 RESID 53 (V): HA 3.706 3.706 3.876 -0.170 RESID 53 (V): C 177.734 177.734 178.442 -0.708 RESID 53 (V): CA 67.350 67.350 66.329 1.022 RESID 53 (V): CB 31.900 31.900 31.081 0.819 RESID 53 (V): H 8.206 8.206 8.060 0.146 RESID 54 (Q): N 119.441 119.441 119.573 -0.132 RESID 54 (Q): HA 4.401 4.401 4.036 0.365 RESID 54 (Q): C 179.055 179.055 178.911 0.144 RESID 54 (Q): CA 60.036 60.036 59.504 0.532 RESID 54 (Q): CB 28.509 28.509 28.893 -0.384 RESID 54 (Q): H 8.747 8.747 8.295 0.452 RESID 55 (V): N 119.951 119.951 119.823 0.128 RESID 55 (V): HA 3.783 3.783 3.804 -0.021 RESID 55 (V): C 177.751 177.751 177.885 -0.134 RESID 55 (V): CA 66.575 66.575 67.515 -0.940 RESID 55 (V): CB 32.017 32.017 31.596 0.421 RESID 55 (V): H 7.973 7.973 8.157 -0.184 RESID 56 (W): N 121.386 121.386 121.476 -0.090 RESID 56 (W): HA 4.075 4.075 4.170 -0.095 RESID 56 (W): C 179.849 179.849 178.177 1.672 RESID 56 (W): CA 63.249 63.249 61.757 1.492 RESID 56 (W): CB 28.266 28.266 29.506 -1.240 RESID 56 (W): H 8.351 8.351 7.901 0.451 RESID 57 (F): N 118.444 118.444 116.799 1.645 RESID 57 (F): HA 3.629 3.629 3.983 -0.354 RESID 57 (F): C 178.058 178.058 178.151 -0.093 RESID 57 (F): CA 63.831 63.831 62.205 1.627 RESID 57 (F): CB 39.161 39.161 38.895 0.266 RESID 57 (F): H 8.924 8.924 8.109 0.815 RESID 58 (Q): N 119.552 119.552 119.759 -0.207 RESID 58 (Q): HA 3.958 3.958 3.988 -0.030 RESID 58 (Q): C 179.475 179.475 178.402 1.073 RESID 58 (Q): CA 59.730 59.730 59.553 0.177 RESID 58 (Q): CB 28.108 28.108 28.552 -0.444 RESID 58 (Q): H 8.322 8.322 8.376 -0.054 RESID 59 (N): N 119.095 119.095 118.661 0.434 RESID 59 (N): HA 4.344 4.344 4.362 -0.018 RESID 59 (N): C 177.212 177.212 177.486 -0.274 RESID 59 (N): CA 55.536 55.536 56.510 -0.974 RESID 59 (N): CB 37.920 37.920 38.130 -0.210 RESID 59 (N): H 8.158 8.158 8.179 -0.021 RESID 60 (R): N 124.480 124.480 120.642 3.838 RESID 60 (R): HA 3.383 3.383 3.585 -0.202 RESID 60 (R): C 179.622 179.622 178.117 1.505 RESID 60 (R): CA 56.532 56.532 58.175 -1.643 RESID 60 (R): CB 27.904 27.904 28.941 -1.037 RESID 60 (R): H 8.494 8.494 8.043 0.451 RESID 61 (R): N 118.870 118.870 118.298 0.572 RESID 61 (R): HA 3.946 3.946 4.147 -0.201 RESID 61 (R): C 178.392 178.392 178.590 -0.198 RESID 61 (R): CA 60.599 60.599 59.605 0.994 RESID 61 (R): CB 31.546 31.546 30.094 1.452 RESID 61 (R): H 8.310 8.310 8.020 0.290 RESID 62 (A): N 121.373 121.373 123.091 -1.718 RESID 62 (A): HA 4.163 4.163 4.076 0.087 RESID 62 (A): C 179.899 179.899 179.379 0.520 RESID 62 (A): CA 55.109 55.109 55.488 -0.379 RESID 62 (A): CB 17.754 17.754 18.347 -0.593 RESID 62 (A): H 7.382 7.382 7.929 -0.547 RESID 63 (K): N 118.540 118.540 117.834 0.706 RESID 63 (K): HA 3.986 3.986 4.041 -0.055 RESID 63 (K): C 178.259 178.259 178.633 -0.374 RESID 63 (K): CA 58.727 58.727 58.761 -0.034 RESID 63 (K): CB 32.634 32.634 32.321 0.313 RESID 63 (K): H 7.573 7.573 7.755 -0.182 RESID 64 (W): N 121.094 121.094 119.741 1.353 RESID 64 (W): HA 4.436 4.436 4.399 0.037 RESID 64 (W): C 177.662 177.662 177.849 -0.187 RESID 64 (W): CA 60.130 60.130 59.783 0.347 RESID 64 (W): CB 29.138 29.138 29.761 -0.623 RESID 64 (W): H 8.032 8.032 7.840 0.192 RESID 65 (R): N 118.674 118.674 117.072 1.602 RESID 65 (R): HA 3.783 3.783 3.958 -0.175 RESID 65 (R): C 177.342 177.342 177.058 0.284 RESID 65 (R): CA 58.290 58.290 57.921 0.369 RESID 65 (R): CB 30.580 30.580 30.415 0.165 RESID 65 (R): H 8.232 8.232 8.054 0.178 RESID 66 (K): N 118.567 118.567 115.251 3.316 RESID 66 (K): HA 4.122 4.122 4.292 -0.170 RESID 66 (K): C 177.060 177.060 174.709 2.351 RESID 66 (K): CA 57.389 57.389 56.635 0.754 RESID 66 (K): CB 32.659 32.659 35.080 -2.421 RESID 66 (K): H 7.591 7.591 8.331 -0.740 RESID 67 (R): N 119.185 119.185 117.706 1.479 RESID 67 (R): HA 4.183 4.183 4.594 -0.411 RESID 67 (R): C 176.830 176.830 173.999 2.831 RESID 67 (R): CA 56.879 56.879 55.777 1.102 RESID 67 (R): CB 30.226 30.226 32.018 -1.792 RESID 67 (R): H 7.722 7.722 7.741 -0.019 RESID 68 (E): N 120.614 120.614 118.737 1.877 RESID 68 (E): HA 4.087 4.087 4.405 -0.318 RESID 68 (E): C 176.803 176.803 178.424 -1.621 RESID 68 (E): CA 57.076 57.076 56.813 0.263 RESID 68 (E): CB 30.099 30.099 30.322 -0.223 RESID 68 (E): H 8.157 8.157 8.694 -0.537 RESID 69 (R): N 120.012 120.012 120.361 -0.349 RESID 69 (R): C 176.270 176.270 176.995 -0.725 RESID 69 (R): CA 66.543 66.543 58.061 8.482 RESID 69 (R): CB 32.203 32.203 29.968 2.235 RESID 69 (R): H 7.974 7.974 8.462 -0.488 RESID 70 (F): HA 4.577 4.577 4.478 0.099 RESID 70 (F): CA 58.021 58.021 58.033 -0.012 RESID 70 (F): CB 39.295 39.295 38.696 0.599 N HA C CA CB H RESID 17 (T): -3.484 0.258 0.312 -3.502 1.270 0.269 RESID 18 (S): ----- -0.396 1.531 3.045 -0.620 ----- RESID 19 (Y): -3.487 0.148 -0.215 -0.840 -0.053 -0.396 RESID 20 (Q): -1.172 -0.393 -0.440 0.020 -0.643 -0.316 RESID 21 (L): -3.114 -0.193 -0.267 0.523 0.515 0.210 RESID 22 (E): -0.931 -0.019 0.439 -0.259 0.448 0.068 RESID 23 (E): -1.470 -0.244 0.209 0.096 -0.010 0.098 RESID 24 (L): 2.300 -0.058 -1.099 0.563 -2.297 0.043 RESID 25 (E): 0.591 0.106 -0.001 -0.814 -0.210 0.199 RESID 26 (K): -2.464 -0.110 0.943 0.556 0.380 0.009 RESID 27 (V): -1.246 0.179 -0.722 0.793 -0.838 -0.804 RESID 28 (F): 2.130 -0.080 -1.347 0.939 -0.542 0.701 RESID 29 (Q): -5.165 -0.131 -0.045 0.180 -0.272 -0.098 RESID 30 (K): 0.123 0.098 0.366 -0.227 -0.200 0.068 RESID 31 (T): 4.216 0.026 -2.300 -1.912 -0.595 1.019 RESID 32 (H): -0.378 0.268 0.324 -2.155 1.463 -0.064 RESID 33 (Y): -4.607 -0.044 -1.179 0.880 -0.381 0.541 RESID 34 (P): ----- -0.167 1.344 -0.184 -0.272 ----- RESID 35 (D): 0.487 -0.008 -2.403 -1.332 -1.638 0.755 RESID 36 (V): -2.488 -0.304 -0.650 0.714 -0.455 -0.271 RESID 37 (Y): 1.296 0.092 1.892 -0.285 -0.556 -1.014 RESID 38 (A): 0.697 0.078 2.284 0.260 0.438 0.565 RESID 39 (R): -1.059 -0.160 -0.776 2.307 1.872 0.570 RESID 40 (E): 1.762 -0.065 0.437 0.733 0.674 1.187 RESID 41 (Q): 0.608 0.009 0.215 0.388 0.164 0.666 RESID 42 (L): 0.622 -0.006 1.043 0.475 1.310 0.129 RESID 43 (A): 1.798 -0.463 -0.716 0.689 -1.446 0.765 RESID 44 (M): 0.520 -0.016 0.720 2.119 0.674 0.153 RESID 45 (R): -2.894 0.055 -0.984 -0.029 0.779 -0.084 RESID 46 (T): -3.325 0.038 -0.374 -0.909 0.609 -0.344 RESID 47 (D): 1.745 0.147 -0.341 0.213 0.353 -0.245 RESID 48 (L): -1.747 0.297 -0.911 -1.574 3.476 0.615 RESID 49 (T): -6.808 0.325 -0.058 -1.499 0.994 -1.193 RESID 50 (E): 2.437 -0.199 -0.321 0.885 -0.624 0.341 RESID 51 (A): -0.796 -0.296 0.125 0.283 0.043 -0.025 RESID 52 (R): 0.004 -0.005 0.769 0.298 0.776 0.215 RESID 53 (V): 0.269 -0.170 -0.708 1.022 0.819 0.146 RESID 54 (Q): -0.132 0.365 0.144 0.532 -0.384 0.452 RESID 55 (V): 0.128 -0.021 -0.134 -0.940 0.421 -0.184 RESID 56 (W): -0.090 -0.095 1.672 1.492 -1.240 0.451 RESID 57 (F): 1.645 -0.354 -0.093 1.627 0.266 0.815 RESID 58 (Q): -0.207 -0.030 1.073 0.177 -0.444 -0.054 RESID 59 (N): 0.434 -0.018 -0.274 -0.974 -0.210 -0.021 RESID 60 (R): 3.838 -0.202 1.505 -1.643 -1.037 0.451 RESID 61 (R): 0.572 -0.201 -0.198 0.994 1.452 0.290 RESID 62 (A): -1.718 0.087 0.520 -0.379 -0.593 -0.547 RESID 63 (K): 0.706 -0.055 -0.374 -0.034 0.313 -0.182 RESID 64 (W): 1.353 0.037 -0.187 0.347 -0.623 0.192 RESID 65 (R): 1.602 -0.175 0.284 0.369 0.165 0.178 RESID 66 (K): 3.316 -0.170 2.351 0.754 -2.421 -0.740 RESID 67 (R): 1.479 -0.411 2.831 1.102 -1.792 -0.019 RESID 68 (E): 1.877 -0.318 -1.621 0.263 -0.223 -0.537 RESID 69 (R): -0.349 ----- -0.725 8.482 2.235 -0.488 RESID 70 (F): ----- 0.099 ----- -0.012 0.599 ----- DATA CS_STAT_INFO N RMS: 2.259 ppm Count: 51 Average Difference: 0.207 +/- 2.272 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 54 Average Difference: 0.049 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 54 Average Difference: -0.062 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.601 ppm Count: 55 Average Difference: -0.274 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 55 Average Difference: -0.076 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 52 Average Difference: -0.119 +/- 0.538 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 4.129 0.871 RESID 16 (F): C 176.744 176.744 174.223 2.521 RESID 16 (F): CA 57.425 57.425 59.297 -1.872 RESID 16 (F): CB 41.475 41.475 37.901 3.574 RESID 16 (F): H 9.114 9.114 7.650 1.464 RESID 17 (T): N 113.394 113.394 108.326 5.068 RESID 17 (T): HA 4.552 4.552 4.684 -0.132 RESID 17 (T): C 175.352 175.352 174.871 0.481 RESID 17 (T): CA 60.392 60.392 60.929 -0.537 RESID 17 (T): CB 71.013 71.013 71.172 -0.159 RESID 17 (T): H 9.106 9.106 7.963 1.143 RESID 18 (S): HA 4.146 4.146 4.162 -0.016 RESID 18 (S): C 176.860 176.860 176.096 0.764 RESID 18 (S): CA 62.173 62.173 61.666 0.507 RESID 18 (S): CB 62.172 62.172 62.892 -0.720 RESID 19 (Y): N 121.561 121.561 121.588 -0.027 RESID 19 (Y): HA 4.340 4.340 4.192 0.148 RESID 19 (Y): C 176.860 176.860 177.918 -1.058 RESID 19 (Y): CA 60.736 60.736 61.532 -0.796 RESID 19 (Y): CB 38.557 38.557 38.152 0.405 RESID 19 (Y): H 8.145 8.145 8.599 -0.454 RESID 20 (Q): N 116.967 116.967 117.889 -0.922 RESID 20 (Q): HA 3.359 3.359 3.851 -0.492 RESID 20 (Q): C 177.344 177.344 178.047 -0.703 RESID 20 (Q): CA 59.633 59.633 59.096 0.537 RESID 20 (Q): CB 27.866 27.866 28.183 -0.317 RESID 20 (Q): H 7.545 7.545 8.254 -0.709 RESID 21 (L): N 115.751 115.751 119.139 -3.388 RESID 21 (L): HA 3.532 3.532 3.603 -0.071 RESID 21 (L): C 178.858 178.858 179.278 -0.420 RESID 21 (L): CA 57.774 57.774 57.249 0.525 RESID 21 (L): CB 41.660 41.660 41.352 0.308 RESID 21 (L): H 8.116 8.116 7.701 0.415 RESID 22 (E): N 118.939 118.939 119.814 -0.875 RESID 22 (E): HA 3.876 3.876 3.919 -0.043 RESID 22 (E): C 179.617 179.617 179.180 0.437 RESID 22 (E): CA 59.244 59.244 59.643 -0.399 RESID 22 (E): CB 29.454 29.454 29.321 0.133 RESID 22 (E): H 8.108 8.108 8.106 0.002 RESID 23 (E): N 117.643 117.643 119.444 -1.801 RESID 23 (E): HA 3.699 3.699 4.013 -0.314 RESID 23 (E): C 179.328 179.328 179.095 0.233 RESID 23 (E): CA 58.616 58.616 58.353 0.263 RESID 23 (E): CB 29.191 29.191 29.287 -0.096 RESID 23 (E): H 7.631 7.631 7.419 0.212 RESID 24 (L): N 122.218 122.218 119.761 2.457 RESID 24 (L): HA 3.490 3.490 3.616 -0.126 RESID 24 (L): C 177.731 177.731 178.697 -0.966 RESID 24 (L): CA 58.732 58.732 58.090 0.642 RESID 24 (L): CB 38.207 38.207 40.505 -2.298 RESID 24 (L): H 7.995 7.995 8.270 -0.275 RESID 25 (E): N 118.406 118.406 118.065 0.341 RESID 25 (E): HA 4.278 4.278 4.137 0.141 RESID 25 (E): C 179.059 179.059 178.845 0.214 RESID 25 (E): CA 58.612 58.612 59.398 -0.786 RESID 25 (E): CB 28.957 28.957 29.186 -0.229 RESID 25 (E): H 7.833 7.833 7.511 0.322 RESID 26 (K): N 118.033 118.033 120.330 -2.297 RESID 26 (K): HA 3.978 3.978 4.020 -0.042 RESID 26 (K): C 180.388 180.388 179.338 1.050 RESID 26 (K): CA 59.919 59.919 59.455 0.464 RESID 26 (K): CB 32.821 32.821 32.406 0.415 RESID 26 (K): H 7.795 7.795 7.662 0.133 RESID 27 (V): N 118.207 118.207 118.329 -0.122 RESID 27 (V): HA 3.853 3.853 3.722 0.131 RESID 27 (V): C 177.057 177.057 177.806 -0.749 RESID 27 (V): CA 66.944 66.944 65.784 1.159 RESID 27 (V): CB 31.034 31.034 31.856 -0.822 RESID 27 (V): H 7.316 7.316 7.839 -0.523 RESID 28 (F): N 122.791 122.791 121.142 1.649 RESID 28 (F): HA 4.744 4.744 4.637 0.107 RESID 28 (F): C 175.721 175.721 176.781 -1.060 RESID 28 (F): CA 61.452 61.452 60.489 0.963 RESID 28 (F): CB 38.872 38.872 39.338 -0.466 RESID 28 (F): H 8.540 8.540 7.816 0.724 RESID 29 (Q): N 112.048 112.048 116.620 -4.572 RESID 29 (Q): HA 3.843 3.843 4.015 -0.172 RESID 29 (Q): C 177.467 177.467 177.407 0.060 RESID 29 (Q): CA 57.595 57.595 56.711 0.884 RESID 29 (Q): CB 28.204 28.204 28.457 -0.253 RESID 29 (Q): H 8.129 8.129 8.077 0.052 RESID 30 (K): N 118.854 118.854 118.839 0.015 RESID 30 (K): HA 4.260 4.260 4.092 0.168 RESID 30 (K): C 176.920 176.920 177.150 -0.230 RESID 30 (K): CA 57.449 57.449 58.025 -0.576 RESID 30 (K): CB 33.450 33.450 33.328 0.122 RESID 30 (K): H 7.599 7.599 7.607 -0.008 RESID 31 (T): N 115.210 115.210 110.777 4.433 RESID 31 (T): HA 4.279 4.279 4.099 0.180 RESID 31 (T): C 171.092 171.092 173.163 -2.071 RESID 31 (T): CA 59.113 59.113 60.505 -1.392 RESID 31 (T): CB 69.375 69.375 70.432 -1.057 RESID 31 (T): H 8.840 8.840 7.827 1.013 RESID 32 (H): N 123.048 123.048 123.322 -0.274 RESID 32 (H): HA 4.343 4.343 3.971 0.372 RESID 32 (H): C 174.598 174.598 174.929 -0.331 RESID 32 (H): CA 55.323 55.323 58.058 -2.735 RESID 32 (H): CB 30.975 30.975 29.489 1.486 RESID 32 (H): H 8.342 8.342 8.171 0.171 RESID 33 (Y): N 114.650 114.650 116.512 -1.862 RESID 33 (Y): HA 4.703 4.703 5.012 -0.309 RESID 33 (Y): C 172.558 172.558 173.567 -1.009 RESID 33 (Y): CA 55.146 55.146 53.722 1.423 RESID 33 (Y): CB 38.868 38.868 37.352 1.516 RESID 33 (Y): H 8.109 8.109 7.068 1.041 RESID 34 (P): HA 4.273 4.273 4.482 -0.209 RESID 34 (P): C 177.097 177.097 177.045 0.052 RESID 34 (P): CA 62.413 62.413 62.883 -0.470 RESID 34 (P): CB 30.790 30.790 32.564 -1.774 RESID 35 (D): N 124.197 124.197 123.260 0.937 RESID 35 (D): HA 4.447 4.447 4.470 -0.023 RESID 35 (D): C 175.603 175.603 178.040 -2.437 RESID 35 (D): CA 52.685 52.685 55.069 -2.384 RESID 35 (D): CB 40.952 40.952 41.411 -0.459 RESID 35 (D): H 8.547 8.547 8.190 0.357 RESID 36 (V): N 118.006 118.006 121.433 -3.427 RESID 36 (V): HA 3.473 3.473 3.732 -0.259 RESID 36 (V): C 176.268 176.268 177.051 -0.783 RESID 36 (V): CA 66.404 66.404 65.906 0.498 RESID 36 (V): CB 31.419 31.419 32.088 -0.669 RESID 36 (V): H 8.281 8.281 8.374 -0.093 RESID 37 (Y): N 121.225 121.225 119.991 1.234 RESID 37 (Y): HA 4.305 4.305 4.200 0.105 RESID 37 (Y): C 178.136 178.136 177.241 0.895 RESID 37 (Y): CA 60.808 60.808 61.950 -1.142 RESID 37 (Y): CB 37.392 37.392 37.582 -0.190 RESID 37 (Y): H 7.423 7.423 8.234 -0.811 RESID 38 (A): N 122.550 122.550 121.564 0.986 RESID 38 (A): HA 4.071 4.071 4.330 -0.259 RESID 38 (A): C 182.258 182.258 179.949 2.309 RESID 38 (A): CA 54.885 54.885 54.760 0.126 RESID 38 (A): CB 18.336 18.336 18.297 0.040 RESID 38 (A): H 8.376 8.376 8.443 -0.067 RESID 39 (R): N 117.400 117.400 116.890 0.510 RESID 39 (R): HA 3.834 3.834 4.002 -0.168 RESID 39 (R): C 178.142 178.142 178.877 -0.735 RESID 39 (R): CA 60.991 60.991 58.899 2.092 RESID 39 (R): CB 31.335 31.335 29.953 1.382 RESID 39 (R): H 8.699 8.699 7.719 0.980 RESID 40 (E): N 121.231 121.231 120.639 0.592 RESID 40 (E): HA 3.943 3.943 3.984 -0.041 RESID 40 (E): C 179.598 179.598 178.685 0.913 RESID 40 (E): CA 59.805 59.805 58.898 0.907 RESID 40 (E): CB 29.508 29.508 29.009 0.499 RESID 40 (E): H 8.672 8.672 8.190 0.482 RESID 41 (Q): N 118.662 118.662 118.833 -0.171 RESID 41 (Q): HA 3.958 3.958 3.936 0.022 RESID 41 (Q): C 178.675 178.675 178.572 0.103 RESID 41 (Q): CA 58.594 58.594 58.696 -0.102 RESID 41 (Q): CB 28.396 28.396 28.580 -0.184 RESID 41 (Q): H 8.264 8.264 7.659 0.605 RESID 42 (L): N 121.044 121.044 120.505 0.539 RESID 42 (L): HA 4.009 4.009 4.028 -0.019 RESID 42 (L): C 179.727 179.727 178.078 1.649 RESID 42 (L): CA 57.600 57.600 57.660 -0.060 RESID 42 (L): CB 42.752 42.752 41.574 1.178 RESID 42 (L): H 7.909 7.909 7.824 0.085 RESID 43 (A): N 124.342 124.342 121.145 3.197 RESID 43 (A): HA 3.697 3.697 4.080 -0.383 RESID 43 (A): C 179.056 179.056 179.721 -0.665 RESID 43 (A): CA 55.561 55.561 54.599 0.963 RESID 43 (A): CB 17.186 17.186 18.642 -1.456 RESID 43 (A): H 8.647 8.647 7.730 0.917 RESID 44 (M): N 115.878 115.878 116.494 -0.616 RESID 44 (M): HA 4.262 4.262 4.098 0.164 RESID 44 (M): C 179.154 179.154 178.665 0.489 RESID 44 (M): CA 58.569 58.569 58.795 -0.227 RESID 44 (M): CB 32.138 32.138 32.702 -0.564 RESID 44 (M): H 7.926 7.926 7.628 0.298 RESID 45 (R): N 116.503 116.503 118.081 -1.578 RESID 45 (R): HA 4.402 4.402 4.141 0.261 RESID 45 (R): C 177.591 177.591 178.858 -1.267 RESID 45 (R): CA 58.315 58.315 58.844 -0.529 RESID 45 (R): CB 30.909 30.909 30.325 0.584 RESID 45 (R): H 7.903 7.903 7.833 0.070 RESID 46 (T): N 105.711 105.711 109.237 -3.526 RESID 46 (T): HA 4.501 4.501 4.435 0.066 RESID 46 (T): C 174.417 174.417 174.511 -0.094 RESID 46 (T): CA 61.808 61.808 63.106 -1.298 RESID 46 (T): CB 70.714 70.714 69.334 1.380 RESID 46 (T): H 7.662 7.662 7.938 -0.276 RESID 47 (D): N 120.391 120.391 118.667 1.724 RESID 47 (D): HA 4.472 4.472 4.341 0.131 RESID 47 (D): C 174.537 174.537 175.003 -0.466 RESID 47 (D): CA 55.933 55.933 55.421 0.512 RESID 47 (D): CB 39.565 39.565 39.914 -0.349 RESID 47 (D): H 7.922 7.922 7.668 0.254 RESID 48 (L): N 118.406 118.406 118.580 -0.174 RESID 48 (L): HA 4.891 4.891 4.493 0.398 RESID 48 (L): C 176.180 176.180 177.257 -1.077 RESID 48 (L): CA 52.943 52.943 54.579 -1.636 RESID 48 (L): CB 46.638 46.638 43.103 3.534 RESID 48 (L): H 8.072 8.072 7.415 0.657 RESID 49 (T): N 106.891 106.891 115.883 -8.992 RESID 49 (T): HA 4.597 4.597 4.331 0.266 RESID 49 (T): C 175.667 175.667 175.657 0.010 RESID 49 (T): CA 59.573 59.573 62.577 -3.003 RESID 49 (T): CB 71.085 71.085 69.661 1.424 RESID 49 (T): H 7.071 7.071 8.201 -1.130 RESID 50 (E): N 124.013 124.013 126.913 -2.900 RESID 50 (E): HA 3.721 3.721 3.985 -0.264 RESID 50 (E): C 178.112 178.112 178.463 -0.351 RESID 50 (E): CA 60.982 60.982 60.298 0.684 RESID 50 (E): CB 28.654 28.654 29.689 -1.034 RESID 50 (E): H 9.271 9.271 9.041 0.230 RESID 51 (A): N 119.708 119.708 121.617 -1.909 RESID 51 (A): HA 4.108 4.108 4.173 -0.065 RESID 51 (A): C 180.493 180.493 179.773 0.720 RESID 51 (A): CA 55.200 55.200 54.896 0.304 RESID 51 (A): CB 18.397 18.397 18.138 0.259 RESID 51 (A): H 8.377 8.377 8.413 -0.036 RESID 52 (R): N 117.740 117.740 118.772 -1.032 RESID 52 (R): HA 4.213 4.213 4.280 -0.067 RESID 52 (R): C 179.734 179.734 178.743 0.991 RESID 52 (R): CA 59.006 59.006 58.998 0.008 RESID 52 (R): CB 30.626 30.626 30.255 0.371 RESID 52 (R): H 7.756 7.756 7.466 0.290 RESID 53 (V): N 120.607 120.607 120.852 -0.245 RESID 53 (V): HA 3.706 3.706 3.813 -0.107 RESID 53 (V): C 177.734 177.734 178.476 -0.742 RESID 53 (V): CA 67.350 67.350 66.375 0.975 RESID 53 (V): CB 31.900 31.900 31.087 0.813 RESID 53 (V): H 8.206 8.206 8.100 0.106 RESID 54 (Q): N 119.441 119.441 118.381 1.060 RESID 54 (Q): HA 4.401 4.401 4.158 0.243 RESID 54 (Q): C 179.055 179.055 179.099 -0.044 RESID 54 (Q): CA 60.036 60.036 58.817 1.219 RESID 54 (Q): CB 28.509 28.509 28.032 0.477 RESID 54 (Q): H 8.747 8.747 8.301 0.446 RESID 55 (V): N 119.951 119.951 119.952 -0.001 RESID 55 (V): HA 3.783 3.783 3.809 -0.026 RESID 55 (V): C 177.751 177.751 177.853 -0.102 RESID 55 (V): CA 66.575 66.575 66.815 -0.240 RESID 55 (V): CB 32.017 32.017 31.350 0.667 RESID 55 (V): H 7.973 7.973 7.615 0.358 RESID 56 (W): N 121.386 121.386 121.943 -0.557 RESID 56 (W): HA 4.075 4.075 4.247 -0.172 RESID 56 (W): C 179.849 179.849 178.209 1.640 RESID 56 (W): CA 63.249 63.249 61.829 1.420 RESID 56 (W): CB 28.266 28.266 29.631 -1.365 RESID 56 (W): H 8.351 8.351 7.739 0.612 RESID 57 (F): N 118.444 118.444 117.444 1.000 RESID 57 (F): HA 3.629 3.629 4.008 -0.379 RESID 57 (F): C 178.058 178.058 178.150 -0.092 RESID 57 (F): CA 63.831 63.831 62.501 1.330 RESID 57 (F): CB 39.161 39.161 38.883 0.278 RESID 57 (F): H 8.924 8.924 8.508 0.416 RESID 58 (Q): N 119.552 119.552 118.670 0.882 RESID 58 (Q): HA 3.958 3.958 4.011 -0.053 RESID 58 (Q): C 179.475 179.475 178.498 0.977 RESID 58 (Q): CA 59.730 59.730 59.132 0.598 RESID 58 (Q): CB 28.108 28.108 28.473 -0.364 RESID 58 (Q): H 8.322 8.322 8.553 -0.231 RESID 59 (N): N 119.095 119.095 118.139 0.956 RESID 59 (N): HA 4.344 4.344 4.373 -0.029 RESID 59 (N): C 177.212 177.212 177.686 -0.474 RESID 59 (N): CA 55.536 55.536 56.345 -0.809 RESID 59 (N): CB 37.920 37.920 38.527 -0.607 RESID 59 (N): H 8.158 8.158 8.126 0.032 RESID 60 (R): N 124.480 124.480 119.560 4.920 RESID 60 (R): HA 3.383 3.383 3.856 -0.473 RESID 60 (R): C 179.622 179.622 178.768 0.854 RESID 60 (R): CA 56.532 56.532 58.435 -1.903 RESID 60 (R): CB 27.904 27.904 29.113 -1.209 RESID 60 (R): H 8.494 8.494 7.543 0.951 RESID 61 (R): N 118.870 118.870 119.313 -0.443 RESID 61 (R): HA 3.946 3.946 4.345 -0.399 RESID 61 (R): C 178.392 178.392 178.918 -0.526 RESID 61 (R): CA 60.599 60.599 59.188 1.411 RESID 61 (R): CB 31.546 31.546 30.005 1.541 RESID 61 (R): H 8.310 8.310 8.326 -0.016 RESID 62 (A): N 121.373 121.373 121.915 -0.542 RESID 62 (A): HA 4.163 4.163 4.181 -0.018 RESID 62 (A): C 179.899 179.899 179.120 0.779 RESID 62 (A): CA 55.109 55.109 55.021 0.088 RESID 62 (A): CB 17.754 17.754 18.235 -0.481 RESID 62 (A): H 7.382 7.382 8.106 -0.724 RESID 63 (K): N 118.540 118.540 116.865 1.675 RESID 63 (K): HA 3.986 3.986 4.193 -0.207 RESID 63 (K): C 178.259 178.259 177.701 0.558 RESID 63 (K): CA 58.727 58.727 58.163 0.564 RESID 63 (K): CB 32.634 32.634 32.731 -0.097 RESID 63 (K): H 7.573 7.573 7.608 -0.035 RESID 64 (W): N 121.094 121.094 120.458 0.636 RESID 64 (W): HA 4.436 4.436 4.344 0.092 RESID 64 (W): C 177.662 177.662 177.990 -0.328 RESID 64 (W): CA 60.130 60.130 60.143 -0.013 RESID 64 (W): CB 29.138 29.138 29.820 -0.682 RESID 64 (W): H 8.032 8.032 8.259 -0.227 RESID 65 (R): N 118.674 118.674 118.895 -0.221 RESID 65 (R): HA 3.783 3.783 3.981 -0.198 RESID 65 (R): C 177.342 177.342 176.356 0.986 RESID 65 (R): CA 58.290 58.290 58.042 0.248 RESID 65 (R): CB 30.580 30.580 30.606 -0.026 RESID 65 (R): H 8.232 8.232 7.779 0.453 RESID 66 (K): N 118.567 118.567 119.150 -0.583 RESID 66 (K): HA 4.122 4.122 4.281 -0.159 RESID 66 (K): C 177.060 177.060 175.055 2.005 RESID 66 (K): CA 57.389 57.389 55.811 1.578 RESID 66 (K): CB 32.659 32.659 32.495 0.164 RESID 66 (K): H 7.591 7.591 7.666 -0.075 RESID 67 (R): N 119.185 119.185 126.928 -7.743 RESID 67 (R): HA 4.183 4.183 4.382 -0.199 RESID 67 (R): C 176.830 176.830 175.684 1.146 RESID 67 (R): CA 56.879 56.879 56.296 0.583 RESID 67 (R): CB 30.226 30.226 30.659 -0.433 RESID 67 (R): H 7.722 7.722 8.421 -0.699 RESID 68 (E): N 120.614 120.614 124.072 -3.458 RESID 68 (E): HA 4.087 4.087 4.514 -0.427 RESID 68 (E): C 176.803 176.803 175.966 0.837 RESID 68 (E): CA 57.076 57.076 55.640 1.436 RESID 68 (E): CB 30.099 30.099 30.383 -0.284 RESID 68 (E): H 8.157 8.157 8.531 -0.374 RESID 69 (R): N 120.012 120.012 120.106 -0.094 RESID 69 (R): C 176.270 176.270 177.203 -0.933 RESID 69 (R): CA 66.543 66.543 55.439 11.104 RESID 69 (R): CB 32.203 32.203 30.473 1.730 RESID 69 (R): H 7.974 7.974 8.539 -0.565 RESID 70 (F): HA 4.577 4.577 4.289 0.288 RESID 70 (F): CA 58.021 58.021 58.889 -0.868 RESID 70 (F): CB 39.295 39.295 39.506 -0.211 N HA C CA CB H RESID 17 (T): 5.068 -0.132 0.481 -0.537 -0.159 1.143 RESID 18 (S): ----- -0.016 0.764 0.507 -0.720 ----- RESID 19 (Y): -0.027 0.148 -1.058 -0.796 0.405 -0.454 RESID 20 (Q): -0.922 -0.492 -0.703 0.537 -0.317 -0.709 RESID 21 (L): -3.388 -0.071 -0.420 0.525 0.308 0.415 RESID 22 (E): -0.875 -0.043 0.437 -0.399 0.133 0.002 RESID 23 (E): -1.801 -0.314 0.233 0.263 -0.096 0.212 RESID 24 (L): 2.457 -0.126 -0.966 0.642 -2.298 -0.275 RESID 25 (E): 0.341 0.141 0.214 -0.786 -0.229 0.322 RESID 26 (K): -2.297 -0.042 1.050 0.464 0.415 0.133 RESID 27 (V): -0.122 0.131 -0.749 1.159 -0.822 -0.523 RESID 28 (F): 1.649 0.107 -1.060 0.963 -0.466 0.724 RESID 29 (Q): -4.572 -0.172 0.060 0.884 -0.253 0.052 RESID 30 (K): 0.015 0.168 -0.230 -0.576 0.122 -0.008 RESID 31 (T): 4.433 0.180 -2.071 -1.392 -1.057 1.013 RESID 32 (H): -0.274 0.372 -0.331 -2.735 1.486 0.171 RESID 33 (Y): -1.862 -0.309 -1.009 1.423 1.516 1.041 RESID 34 (P): ----- -0.209 0.052 -0.470 -1.774 ----- RESID 35 (D): 0.937 -0.023 -2.437 -2.384 -0.459 0.357 RESID 36 (V): -3.427 -0.259 -0.783 0.498 -0.669 -0.093 RESID 37 (Y): 1.234 0.105 0.895 -1.142 -0.190 -0.811 RESID 38 (A): 0.986 -0.259 2.309 0.126 0.040 -0.067 RESID 39 (R): 0.510 -0.168 -0.735 2.092 1.382 0.980 RESID 40 (E): 0.592 -0.041 0.913 0.907 0.499 0.482 RESID 41 (Q): -0.171 0.022 0.103 -0.102 -0.184 0.605 RESID 42 (L): 0.539 -0.019 1.649 -0.060 1.178 0.085 RESID 43 (A): 3.197 -0.383 -0.665 0.963 -1.456 0.917 RESID 44 (M): -0.616 0.164 0.489 -0.227 -0.564 0.298 RESID 45 (R): -1.578 0.261 -1.267 -0.529 0.584 0.070 RESID 46 (T): -3.526 0.066 -0.094 -1.298 1.380 -0.276 RESID 47 (D): 1.724 0.131 -0.466 0.512 -0.349 0.254 RESID 48 (L): -0.174 0.398 -1.077 -1.636 3.534 0.657 RESID 49 (T): -8.992 0.266 0.010 -3.003 1.424 -1.130 RESID 50 (E): -2.900 -0.264 -0.351 0.684 -1.034 0.230 RESID 51 (A): -1.909 -0.065 0.720 0.304 0.259 -0.036 RESID 52 (R): -1.032 -0.067 0.991 0.008 0.371 0.290 RESID 53 (V): -0.245 -0.107 -0.742 0.975 0.813 0.106 RESID 54 (Q): 1.060 0.243 -0.044 1.219 0.477 0.446 RESID 55 (V): -0.001 -0.026 -0.102 -0.240 0.667 0.358 RESID 56 (W): -0.557 -0.172 1.640 1.420 -1.365 0.612 RESID 57 (F): 1.000 -0.379 -0.092 1.330 0.278 0.416 RESID 58 (Q): 0.882 -0.053 0.977 0.598 -0.364 -0.231 RESID 59 (N): 0.956 -0.029 -0.474 -0.809 -0.607 0.032 RESID 60 (R): 4.920 -0.473 0.854 -1.903 -1.209 0.951 RESID 61 (R): -0.443 -0.399 -0.526 1.411 1.541 -0.016 RESID 62 (A): -0.542 -0.018 0.779 0.088 -0.481 -0.724 RESID 63 (K): 1.675 -0.207 0.558 0.564 -0.097 -0.035 RESID 64 (W): 0.636 0.092 -0.328 -0.013 -0.682 -0.227 RESID 65 (R): -0.221 -0.198 0.986 0.248 -0.026 0.453 RESID 66 (K): -0.583 -0.159 2.005 1.578 0.164 -0.075 RESID 67 (R): -7.743 -0.199 1.146 0.583 -0.433 -0.699 RESID 68 (E): -3.458 -0.427 0.837 1.436 -0.284 -0.374 RESID 69 (R): -0.094 ----- -0.933 11.104 1.730 -0.565 RESID 70 (F): ----- 0.288 ----- -0.868 -0.211 ----- DATA CS_STAT_INFO N RMS: 2.594 ppm Count: 51 Average Difference: 0.383 +/- 2.591 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 54 Average Difference: 0.040 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 54 Average Difference: -0.073 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.868 ppm Count: 55 Average Difference: -0.222 +/- 1.872 ppm DATA CS_STAT_INFO CB RMS: 1.091 ppm Count: 55 Average Difference: -0.099 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 52 Average Difference: -0.153 +/- 0.545 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 4.518 0.482 RESID 16 (F): C 176.744 176.744 175.778 0.966 RESID 16 (F): CA 57.425 57.425 57.312 0.113 RESID 16 (F): CB 41.475 41.475 38.279 3.196 RESID 16 (F): H 9.114 9.114 7.613 1.501 RESID 17 (T): N 113.394 113.394 112.020 1.374 RESID 17 (T): HA 4.552 4.552 4.604 -0.052 RESID 17 (T): C 175.352 175.352 175.896 -0.544 RESID 17 (T): CA 60.392 60.392 60.518 -0.126 RESID 17 (T): CB 71.013 71.013 70.844 0.169 RESID 17 (T): H 9.106 9.106 8.178 0.928 RESID 18 (S): HA 4.146 4.146 4.193 -0.047 RESID 18 (S): C 176.860 176.860 176.314 0.546 RESID 18 (S): CA 62.173 62.173 61.291 0.882 RESID 18 (S): CB 62.172 62.172 62.869 -0.697 RESID 19 (Y): N 121.561 121.561 122.015 -0.454 RESID 19 (Y): HA 4.340 4.340 4.145 0.195 RESID 19 (Y): C 176.860 176.860 177.395 -0.535 RESID 19 (Y): CA 60.736 60.736 61.181 -0.445 RESID 19 (Y): CB 38.557 38.557 38.334 0.223 RESID 19 (Y): H 8.145 8.145 8.406 -0.261 RESID 20 (Q): N 116.967 116.967 118.482 -1.515 RESID 20 (Q): HA 3.359 3.359 3.785 -0.426 RESID 20 (Q): C 177.344 177.344 178.058 -0.714 RESID 20 (Q): CA 59.633 59.633 59.257 0.376 RESID 20 (Q): CB 27.866 27.866 28.814 -0.948 RESID 20 (Q): H 7.545 7.545 7.723 -0.178 RESID 21 (L): N 115.751 115.751 119.230 -3.479 RESID 21 (L): HA 3.532 3.532 3.651 -0.119 RESID 21 (L): C 178.858 178.858 179.003 -0.145 RESID 21 (L): CA 57.774 57.774 57.236 0.538 RESID 21 (L): CB 41.660 41.660 41.403 0.257 RESID 21 (L): H 8.116 8.116 7.843 0.273 RESID 22 (E): N 118.939 118.939 120.001 -1.062 RESID 22 (E): HA 3.876 3.876 3.919 -0.043 RESID 22 (E): C 179.617 179.617 179.190 0.427 RESID 22 (E): CA 59.244 59.244 59.564 -0.320 RESID 22 (E): CB 29.454 29.454 29.147 0.307 RESID 22 (E): H 8.108 8.108 7.858 0.250 RESID 23 (E): N 117.643 117.643 119.341 -1.698 RESID 23 (E): HA 3.699 3.699 3.973 -0.274 RESID 23 (E): C 179.328 179.328 179.050 0.278 RESID 23 (E): CA 58.616 58.616 58.485 0.131 RESID 23 (E): CB 29.191 29.191 29.403 -0.212 RESID 23 (E): H 7.631 7.631 7.542 0.089 RESID 24 (L): N 122.218 122.218 120.124 2.094 RESID 24 (L): HA 3.490 3.490 3.537 -0.047 RESID 24 (L): C 177.731 177.731 178.889 -1.158 RESID 24 (L): CA 58.732 58.732 58.318 0.414 RESID 24 (L): CB 38.207 38.207 40.551 -2.344 RESID 24 (L): H 7.995 7.995 8.157 -0.162 RESID 25 (E): N 118.406 118.406 117.685 0.721 RESID 25 (E): HA 4.278 4.278 4.300 -0.022 RESID 25 (E): C 179.059 179.059 178.992 0.067 RESID 25 (E): CA 58.612 58.612 59.520 -0.908 RESID 25 (E): CB 28.957 28.957 29.190 -0.233 RESID 25 (E): H 7.833 7.833 7.717 0.116 RESID 26 (K): N 118.033 118.033 120.364 -2.331 RESID 26 (K): HA 3.978 3.978 4.013 -0.035 RESID 26 (K): C 180.388 180.388 179.311 1.077 RESID 26 (K): CA 59.919 59.919 59.431 0.488 RESID 26 (K): CB 32.821 32.821 32.245 0.576 RESID 26 (K): H 7.795 7.795 7.390 0.405 RESID 27 (V): N 118.207 118.207 118.753 -0.546 RESID 27 (V): HA 3.853 3.853 3.681 0.172 RESID 27 (V): C 177.057 177.057 177.698 -0.641 RESID 27 (V): CA 66.944 66.944 66.017 0.927 RESID 27 (V): CB 31.034 31.034 31.947 -0.913 RESID 27 (V): H 7.316 7.316 7.967 -0.651 RESID 28 (F): N 122.791 122.791 121.223 1.568 RESID 28 (F): HA 4.744 4.744 4.770 -0.026 RESID 28 (F): C 175.721 175.721 177.429 -1.708 RESID 28 (F): CA 61.452 61.452 60.639 0.812 RESID 28 (F): CB 38.872 38.872 39.622 -0.750 RESID 28 (F): H 8.540 8.540 8.081 0.459 RESID 29 (Q): N 112.048 112.048 115.046 -2.998 RESID 29 (Q): HA 3.843 3.843 4.010 -0.167 RESID 29 (Q): C 177.467 177.467 176.447 1.020 RESID 29 (Q): CA 57.595 57.595 56.868 0.727 RESID 29 (Q): CB 28.204 28.204 28.281 -0.077 RESID 29 (Q): H 8.129 8.129 8.144 -0.015 RESID 30 (K): N 118.854 118.854 117.270 1.584 RESID 30 (K): HA 4.260 4.260 4.285 -0.025 RESID 30 (K): C 176.920 176.920 176.927 -0.007 RESID 30 (K): CA 57.449 57.449 56.758 0.691 RESID 30 (K): CB 33.450 33.450 33.799 -0.349 RESID 30 (K): H 7.599 7.599 7.337 0.262 RESID 31 (T): N 115.210 115.210 114.115 1.095 RESID 31 (T): HA 4.279 4.279 4.198 0.081 RESID 31 (T): C 171.092 171.092 173.807 -2.715 RESID 31 (T): CA 59.113 59.113 60.308 -1.195 RESID 31 (T): CB 69.375 69.375 70.087 -0.712 RESID 31 (T): H 8.840 8.840 7.905 0.935 RESID 32 (H): N 123.048 123.048 126.151 -3.103 RESID 32 (H): HA 4.343 4.343 4.241 0.102 RESID 32 (H): C 174.598 174.598 175.002 -0.404 RESID 32 (H): CA 55.323 55.323 57.636 -2.312 RESID 32 (H): CB 30.975 30.975 29.503 1.472 RESID 32 (H): H 8.342 8.342 8.135 0.207 RESID 33 (Y): N 114.650 114.650 115.632 -0.982 RESID 33 (Y): HA 4.703 4.703 4.879 -0.176 RESID 33 (Y): C 172.558 172.558 173.196 -0.638 RESID 33 (Y): CA 55.146 55.146 53.986 1.160 RESID 33 (Y): CB 38.868 38.868 37.559 1.309 RESID 33 (Y): H 8.109 8.109 6.815 1.294 RESID 34 (P): HA 4.273 4.273 4.403 -0.130 RESID 34 (P): C 177.097 177.097 176.511 0.586 RESID 34 (P): CA 62.413 62.413 62.595 -0.182 RESID 34 (P): CB 30.790 30.790 32.553 -1.763 RESID 35 (D): N 124.197 124.197 123.566 0.631 RESID 35 (D): HA 4.447 4.447 4.562 -0.115 RESID 35 (D): C 175.603 175.603 177.846 -2.243 RESID 35 (D): CA 52.685 52.685 54.111 -1.426 RESID 35 (D): CB 40.952 40.952 42.499 -1.547 RESID 35 (D): H 8.547 8.547 8.321 0.226 RESID 36 (V): N 118.006 118.006 121.811 -3.805 RESID 36 (V): HA 3.473 3.473 3.755 -0.282 RESID 36 (V): C 176.268 176.268 177.964 -1.696 RESID 36 (V): CA 66.404 66.404 66.204 0.200 RESID 36 (V): CB 31.419 31.419 31.908 -0.489 RESID 36 (V): H 8.281 8.281 8.527 -0.246 RESID 37 (Y): N 121.225 121.225 119.997 1.228 RESID 37 (Y): HA 4.305 4.305 4.157 0.148 RESID 37 (Y): C 178.136 178.136 176.730 1.406 RESID 37 (Y): CA 60.808 60.808 61.249 -0.441 RESID 37 (Y): CB 37.392 37.392 37.958 -0.566 RESID 37 (Y): H 7.423 7.423 8.425 -1.002 RESID 38 (A): N 122.550 122.550 121.611 0.939 RESID 38 (A): HA 4.071 4.071 4.031 0.040 RESID 38 (A): C 182.258 182.258 179.966 2.292 RESID 38 (A): CA 54.885 54.885 54.834 0.051 RESID 38 (A): CB 18.336 18.336 17.992 0.344 RESID 38 (A): H 8.376 8.376 7.915 0.461 RESID 39 (R): N 117.400 117.400 117.255 0.145 RESID 39 (R): HA 3.834 3.834 4.071 -0.237 RESID 39 (R): C 178.142 178.142 178.875 -0.733 RESID 39 (R): CA 60.991 60.991 57.827 3.164 RESID 39 (R): CB 31.335 31.335 29.029 2.306 RESID 39 (R): H 8.699 8.699 7.853 0.846 RESID 40 (E): N 121.231 121.231 120.519 0.712 RESID 40 (E): HA 3.943 3.943 4.006 -0.063 RESID 40 (E): C 179.598 179.598 179.111 0.487 RESID 40 (E): CA 59.805 59.805 59.248 0.557 RESID 40 (E): CB 29.508 29.508 28.779 0.730 RESID 40 (E): H 8.672 8.672 7.978 0.694 RESID 41 (Q): N 118.662 118.662 117.640 1.022 RESID 41 (Q): HA 3.958 3.958 3.995 -0.037 RESID 41 (Q): C 178.675 178.675 178.715 -0.040 RESID 41 (Q): CA 58.594 58.594 57.950 0.644 RESID 41 (Q): CB 28.396 28.396 28.203 0.193 RESID 41 (Q): H 8.264 8.264 7.477 0.787 RESID 42 (L): N 121.044 121.044 121.350 -0.306 RESID 42 (L): HA 4.009 4.009 4.018 -0.009 RESID 42 (L): C 179.727 179.727 179.165 0.562 RESID 42 (L): CA 57.600 57.600 57.458 0.142 RESID 42 (L): CB 42.752 42.752 41.508 1.244 RESID 42 (L): H 7.909 7.909 7.868 0.041 RESID 43 (A): N 124.342 124.342 121.096 3.246 RESID 43 (A): HA 3.697 3.697 4.092 -0.395 RESID 43 (A): C 179.056 179.056 179.869 -0.813 RESID 43 (A): CA 55.561 55.561 54.603 0.958 RESID 43 (A): CB 17.186 17.186 18.778 -1.592 RESID 43 (A): H 8.647 8.647 7.983 0.664 RESID 44 (M): N 115.878 115.878 116.645 -0.767 RESID 44 (M): HA 4.262 4.262 4.100 0.162 RESID 44 (M): C 179.154 179.154 178.539 0.615 RESID 44 (M): CA 58.569 58.569 59.017 -0.449 RESID 44 (M): CB 32.138 32.138 32.719 -0.581 RESID 44 (M): H 7.926 7.926 7.838 0.088 RESID 45 (R): N 116.503 116.503 117.485 -0.982 RESID 45 (R): HA 4.402 4.402 4.191 0.211 RESID 45 (R): C 177.591 177.591 178.442 -0.851 RESID 45 (R): CA 58.315 58.315 58.583 -0.268 RESID 45 (R): CB 30.909 30.909 30.624 0.285 RESID 45 (R): H 7.903 7.903 7.602 0.301 RESID 46 (T): N 105.711 105.711 108.897 -3.186 RESID 46 (T): HA 4.501 4.501 4.482 0.019 RESID 46 (T): C 174.417 174.417 174.658 -0.241 RESID 46 (T): CA 61.808 61.808 63.040 -1.232 RESID 46 (T): CB 70.714 70.714 69.443 1.271 RESID 46 (T): H 7.662 7.662 7.907 -0.245 RESID 47 (D): N 120.391 120.391 117.848 2.543 RESID 47 (D): HA 4.472 4.472 4.358 0.114 RESID 47 (D): C 174.537 174.537 175.572 -1.035 RESID 47 (D): CA 55.933 55.933 55.533 0.400 RESID 47 (D): CB 39.565 39.565 39.171 0.394 RESID 47 (D): H 7.922 7.922 8.024 -0.102 RESID 48 (L): N 118.406 118.406 118.797 -0.391 RESID 48 (L): HA 4.891 4.891 4.607 0.284 RESID 48 (L): C 176.180 176.180 176.721 -0.541 RESID 48 (L): CA 52.943 52.943 53.864 -0.920 RESID 48 (L): CB 46.638 46.638 43.536 3.102 RESID 48 (L): H 8.072 8.072 7.623 0.449 RESID 49 (T): N 106.891 106.891 114.665 -7.774 RESID 49 (T): HA 4.597 4.597 4.605 -0.008 RESID 49 (T): C 175.667 175.667 174.956 0.711 RESID 49 (T): CA 59.573 59.573 61.021 -1.448 RESID 49 (T): CB 71.085 71.085 70.805 0.280 RESID 49 (T): H 7.071 7.071 8.199 -1.128 RESID 50 (E): N 124.013 124.013 127.028 -3.015 RESID 50 (E): HA 3.721 3.721 3.838 -0.117 RESID 50 (E): C 178.112 178.112 178.145 -0.033 RESID 50 (E): CA 60.982 60.982 60.108 0.874 RESID 50 (E): CB 28.654 28.654 29.416 -0.762 RESID 50 (E): H 9.271 9.271 9.091 0.180 RESID 51 (A): N 119.708 119.708 120.458 -0.750 RESID 51 (A): HA 4.108 4.108 4.238 -0.130 RESID 51 (A): C 180.493 180.493 179.981 0.512 RESID 51 (A): CA 55.200 55.200 54.764 0.436 RESID 51 (A): CB 18.397 18.397 18.154 0.243 RESID 51 (A): H 8.377 8.377 8.433 -0.056 RESID 52 (R): N 117.740 117.740 119.509 -1.769 RESID 52 (R): HA 4.213 4.213 4.284 -0.071 RESID 52 (R): C 179.734 179.734 178.907 0.827 RESID 52 (R): CA 59.006 59.006 59.029 -0.023 RESID 52 (R): CB 30.626 30.626 30.527 0.099 RESID 52 (R): H 7.756 7.756 7.747 0.009 RESID 53 (V): N 120.607 120.607 120.768 -0.161 RESID 53 (V): HA 3.706 3.706 3.786 -0.080 RESID 53 (V): C 177.734 177.734 178.490 -0.756 RESID 53 (V): CA 67.350 67.350 66.410 0.940 RESID 53 (V): CB 31.900 31.900 31.162 0.738 RESID 53 (V): H 8.206 8.206 8.346 -0.140 RESID 54 (Q): N 119.441 119.441 118.957 0.484 RESID 54 (Q): HA 4.401 4.401 4.192 0.209 RESID 54 (Q): C 179.055 179.055 179.131 -0.076 RESID 54 (Q): CA 60.036 60.036 59.136 0.900 RESID 54 (Q): CB 28.509 28.509 28.444 0.065 RESID 54 (Q): H 8.747 8.747 8.181 0.566 RESID 55 (V): N 119.951 119.951 119.237 0.714 RESID 55 (V): HA 3.783 3.783 3.761 0.022 RESID 55 (V): C 177.751 177.751 177.852 -0.101 RESID 55 (V): CA 66.575 66.575 66.878 -0.303 RESID 55 (V): CB 32.017 32.017 31.331 0.686 RESID 55 (V): H 7.973 7.973 7.826 0.147 RESID 56 (W): N 121.386 121.386 121.913 -0.527 RESID 56 (W): HA 4.075 4.075 4.248 -0.173 RESID 56 (W): C 179.849 179.849 177.637 2.212 RESID 56 (W): CA 63.249 63.249 61.977 1.272 RESID 56 (W): CB 28.266 28.266 29.331 -1.065 RESID 56 (W): H 8.351 8.351 7.646 0.705 RESID 57 (F): N 118.444 118.444 116.717 1.727 RESID 57 (F): HA 3.629 3.629 3.951 -0.322 RESID 57 (F): C 178.058 178.058 178.218 -0.160 RESID 57 (F): CA 63.831 63.831 61.762 2.069 RESID 57 (F): CB 39.161 39.161 38.542 0.619 RESID 57 (F): H 8.924 8.924 8.154 0.770 RESID 58 (Q): N 119.552 119.552 119.143 0.409 RESID 58 (Q): HA 3.958 3.958 4.095 -0.137 RESID 58 (Q): C 179.475 179.475 178.795 0.680 RESID 58 (Q): CA 59.730 59.730 58.655 1.075 RESID 58 (Q): CB 28.108 28.108 27.888 0.220 RESID 58 (Q): H 8.322 8.322 8.403 -0.081 RESID 59 (N): N 119.095 119.095 118.713 0.382 RESID 59 (N): HA 4.344 4.344 4.421 -0.077 RESID 59 (N): C 177.212 177.212 177.813 -0.601 RESID 59 (N): CA 55.536 55.536 55.997 -0.461 RESID 59 (N): CB 37.920 37.920 38.229 -0.309 RESID 59 (N): H 8.158 8.158 7.791 0.367 RESID 60 (R): N 124.480 124.480 120.904 3.576 RESID 60 (R): HA 3.383 3.383 3.748 -0.365 RESID 60 (R): C 179.622 179.622 178.759 0.863 RESID 60 (R): CA 56.532 56.532 58.453 -1.921 RESID 60 (R): CB 27.904 27.904 29.234 -1.330 RESID 60 (R): H 8.494 8.494 7.699 0.795 RESID 61 (R): N 118.870 118.870 118.934 -0.064 RESID 61 (R): HA 3.946 3.946 4.516 -0.570 RESID 61 (R): C 178.392 178.392 178.681 -0.289 RESID 61 (R): CA 60.599 60.599 58.801 1.798 RESID 61 (R): CB 31.546 31.546 30.280 1.266 RESID 61 (R): H 8.310 8.310 8.052 0.258 RESID 62 (A): N 121.373 121.373 123.168 -1.795 RESID 62 (A): HA 4.163 4.163 4.199 -0.036 RESID 62 (A): C 179.899 179.899 178.061 1.838 RESID 62 (A): CA 55.109 55.109 54.930 0.179 RESID 62 (A): CB 17.754 17.754 18.614 -0.860 RESID 62 (A): H 7.382 7.382 7.695 -0.313 RESID 63 (K): N 118.540 118.540 115.690 2.850 RESID 63 (K): HA 3.986 3.986 4.157 -0.171 RESID 63 (K): C 178.259 178.259 178.158 0.101 RESID 63 (K): CA 58.727 58.727 58.230 0.497 RESID 63 (K): CB 32.634 32.634 32.575 0.059 RESID 63 (K): H 7.573 7.573 7.757 -0.184 RESID 64 (W): N 121.094 121.094 120.399 0.695 RESID 64 (W): HA 4.436 4.436 4.417 0.019 RESID 64 (W): C 177.662 177.662 176.490 1.172 RESID 64 (W): CA 60.130 60.130 59.267 0.863 RESID 64 (W): CB 29.138 29.138 30.178 -1.040 RESID 64 (W): H 8.032 8.032 7.756 0.276 RESID 65 (R): N 118.674 118.674 117.634 1.040 RESID 65 (R): HA 3.783 3.783 4.446 -0.663 RESID 65 (R): C 177.342 177.342 176.057 1.285 RESID 65 (R): CA 58.290 58.290 55.563 2.727 RESID 65 (R): CB 30.580 30.580 31.607 -1.027 RESID 65 (R): H 8.232 8.232 7.778 0.454 RESID 66 (K): N 118.567 118.567 118.417 0.150 RESID 66 (K): HA 4.122 4.122 4.142 -0.020 RESID 66 (K): C 177.060 177.060 177.051 0.009 RESID 66 (K): CA 57.389 57.389 57.281 0.108 RESID 66 (K): CB 32.659 32.659 32.495 0.164 RESID 66 (K): H 7.591 7.591 8.488 -0.897 RESID 67 (R): N 119.185 119.185 120.042 -0.857 RESID 67 (R): HA 4.183 4.183 4.564 -0.382 RESID 67 (R): C 176.830 176.830 175.646 1.184 RESID 67 (R): CA 56.879 56.879 55.495 1.384 RESID 67 (R): CB 30.226 30.226 32.297 -2.071 RESID 67 (R): H 7.722 7.722 7.986 -0.264 RESID 68 (E): N 120.614 120.614 122.661 -2.047 RESID 68 (E): HA 4.087 4.087 4.208 -0.121 RESID 68 (E): C 176.803 176.803 176.646 0.157 RESID 68 (E): CA 57.076 57.076 57.901 -0.825 RESID 68 (E): CB 30.099 30.099 30.136 -0.037 RESID 68 (E): H 8.157 8.157 8.788 -0.631 RESID 69 (R): N 120.012 120.012 119.672 0.340 RESID 69 (R): C 176.270 176.270 175.994 0.276 RESID 69 (R): CA 66.543 66.543 55.402 11.141 RESID 69 (R): CB 32.203 32.203 30.547 1.656 RESID 69 (R): H 7.974 7.974 7.962 0.012 RESID 70 (F): HA 4.577 4.577 4.248 0.329 RESID 70 (F): CA 58.021 58.021 59.260 -1.239 RESID 70 (F): CB 39.295 39.295 39.904 -0.609 N HA C CA CB H RESID 17 (T): 1.374 -0.052 -0.544 -0.126 0.169 0.928 RESID 18 (S): ----- -0.047 0.546 0.882 -0.697 ----- RESID 19 (Y): -0.454 0.195 -0.535 -0.445 0.223 -0.261 RESID 20 (Q): -1.515 -0.426 -0.714 0.376 -0.948 -0.178 RESID 21 (L): -3.479 -0.119 -0.145 0.538 0.257 0.273 RESID 22 (E): -1.062 -0.043 0.427 -0.320 0.307 0.250 RESID 23 (E): -1.698 -0.274 0.278 0.131 -0.212 0.089 RESID 24 (L): 2.094 -0.047 -1.158 0.414 -2.344 -0.162 RESID 25 (E): 0.721 -0.022 0.067 -0.908 -0.233 0.116 RESID 26 (K): -2.331 -0.035 1.077 0.488 0.576 0.405 RESID 27 (V): -0.546 0.172 -0.641 0.927 -0.913 -0.651 RESID 28 (F): 1.568 -0.026 -1.708 0.812 -0.750 0.459 RESID 29 (Q): -2.998 -0.167 1.020 0.727 -0.077 -0.015 RESID 30 (K): 1.584 -0.025 -0.007 0.691 -0.349 0.262 RESID 31 (T): 1.095 0.081 -2.715 -1.195 -0.712 0.935 RESID 32 (H): -3.103 0.102 -0.404 -2.312 1.472 0.207 RESID 33 (Y): -0.982 -0.176 -0.638 1.160 1.309 1.294 RESID 34 (P): ----- -0.130 0.586 -0.182 -1.763 ----- RESID 35 (D): 0.631 -0.115 -2.243 -1.426 -1.547 0.226 RESID 36 (V): -3.805 -0.282 -1.696 0.200 -0.489 -0.246 RESID 37 (Y): 1.228 0.148 1.406 -0.441 -0.566 -1.002 RESID 38 (A): 0.939 0.040 2.292 0.051 0.344 0.461 RESID 39 (R): 0.145 -0.237 -0.733 3.164 2.306 0.846 RESID 40 (E): 0.712 -0.063 0.487 0.557 0.730 0.694 RESID 41 (Q): 1.022 -0.037 -0.040 0.644 0.193 0.787 RESID 42 (L): -0.306 -0.009 0.562 0.142 1.244 0.041 RESID 43 (A): 3.246 -0.395 -0.813 0.958 -1.592 0.664 RESID 44 (M): -0.767 0.162 0.615 -0.449 -0.581 0.088 RESID 45 (R): -0.982 0.211 -0.851 -0.268 0.285 0.301 RESID 46 (T): -3.186 0.019 -0.241 -1.232 1.271 -0.245 RESID 47 (D): 2.543 0.114 -1.035 0.400 0.394 -0.102 RESID 48 (L): -0.391 0.284 -0.541 -0.920 3.102 0.449 RESID 49 (T): -7.774 -0.008 0.711 -1.448 0.280 -1.128 RESID 50 (E): -3.015 -0.117 -0.033 0.874 -0.762 0.180 RESID 51 (A): -0.750 -0.130 0.512 0.436 0.243 -0.056 RESID 52 (R): -1.769 -0.071 0.827 -0.023 0.099 0.009 RESID 53 (V): -0.161 -0.080 -0.756 0.940 0.738 -0.140 RESID 54 (Q): 0.484 0.209 -0.076 0.900 0.065 0.566 RESID 55 (V): 0.714 0.022 -0.101 -0.303 0.686 0.147 RESID 56 (W): -0.527 -0.173 2.212 1.272 -1.065 0.705 RESID 57 (F): 1.727 -0.322 -0.160 2.069 0.619 0.770 RESID 58 (Q): 0.409 -0.137 0.680 1.075 0.220 -0.081 RESID 59 (N): 0.382 -0.077 -0.601 -0.461 -0.309 0.367 RESID 60 (R): 3.576 -0.365 0.863 -1.921 -1.330 0.795 RESID 61 (R): -0.064 -0.570 -0.289 1.798 1.266 0.258 RESID 62 (A): -1.795 -0.036 1.838 0.179 -0.860 -0.313 RESID 63 (K): 2.850 -0.171 0.101 0.497 0.059 -0.184 RESID 64 (W): 0.695 0.019 1.172 0.863 -1.040 0.276 RESID 65 (R): 1.040 -0.663 1.285 2.727 -1.027 0.454 RESID 66 (K): 0.150 -0.020 0.009 0.108 0.164 -0.897 RESID 67 (R): -0.857 -0.382 1.184 1.384 -2.071 -0.264 RESID 68 (E): -2.047 -0.121 0.157 -0.825 -0.037 -0.631 RESID 69 (R): 0.340 ----- 0.276 11.141 1.656 0.012 RESID 70 (F): ----- 0.329 ----- -1.239 -0.609 ----- DATA CS_STAT_INFO N RMS: 2.044 ppm Count: 51 Average Difference: 0.296 +/- 2.042 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 54 Average Difference: 0.066 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 54 Average Difference: -0.051 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.839 ppm Count: 55 Average Difference: -0.422 +/- 1.806 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 55 Average Difference: -0.011 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 52 Average Difference: -0.178 +/- 0.532 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 5.229 -0.229 RESID 16 (F): C 176.744 176.744 176.065 0.679 RESID 16 (F): CA 57.425 57.425 56.512 0.913 RESID 16 (F): CB 41.475 41.475 41.234 0.241 RESID 16 (F): H 9.114 9.114 7.961 1.153 RESID 17 (T): N 113.394 113.394 116.067 -2.673 RESID 17 (T): HA 4.552 4.552 4.509 0.043 RESID 17 (T): C 175.352 175.352 175.960 -0.608 RESID 17 (T): CA 60.392 60.392 61.160 -0.768 RESID 17 (T): CB 71.013 71.013 70.507 0.506 RESID 17 (T): H 9.106 9.106 9.060 0.046 RESID 18 (S): HA 4.146 4.146 4.182 -0.036 RESID 18 (S): C 176.860 176.860 176.599 0.261 RESID 18 (S): CA 62.173 62.173 62.746 -0.573 RESID 18 (S): CB 62.172 62.172 62.727 -0.555 RESID 19 (Y): N 121.561 121.561 123.006 -1.445 RESID 19 (Y): HA 4.340 4.340 4.541 -0.201 RESID 19 (Y): C 176.860 176.860 177.820 -0.960 RESID 19 (Y): CA 60.736 60.736 60.742 -0.006 RESID 19 (Y): CB 38.557 38.557 38.100 0.457 RESID 19 (Y): H 8.145 8.145 8.274 -0.129 RESID 20 (Q): N 116.967 116.967 118.913 -1.946 RESID 20 (Q): HA 3.359 3.359 3.709 -0.350 RESID 20 (Q): C 177.344 177.344 178.140 -0.796 RESID 20 (Q): CA 59.633 59.633 59.102 0.531 RESID 20 (Q): CB 27.866 27.866 28.622 -0.756 RESID 20 (Q): H 7.545 7.545 7.716 -0.171 RESID 21 (L): N 115.751 115.751 118.855 -3.104 RESID 21 (L): HA 3.532 3.532 3.651 -0.119 RESID 21 (L): C 178.858 178.858 178.957 -0.099 RESID 21 (L): CA 57.774 57.774 57.480 0.294 RESID 21 (L): CB 41.660 41.660 41.662 -0.002 RESID 21 (L): H 8.116 8.116 8.036 0.080 RESID 22 (E): N 118.939 118.939 119.440 -0.501 RESID 22 (E): HA 3.876 3.876 3.897 -0.021 RESID 22 (E): C 179.617 179.617 179.228 0.389 RESID 22 (E): CA 59.244 59.244 59.545 -0.301 RESID 22 (E): CB 29.454 29.454 29.222 0.232 RESID 22 (E): H 8.108 8.108 7.613 0.495 RESID 23 (E): N 117.643 117.643 119.128 -1.485 RESID 23 (E): HA 3.699 3.699 3.959 -0.260 RESID 23 (E): C 179.328 179.328 178.996 0.332 RESID 23 (E): CA 58.616 58.616 58.378 0.238 RESID 23 (E): CB 29.191 29.191 29.003 0.188 RESID 23 (E): H 7.631 7.631 7.434 0.197 RESID 24 (L): N 122.218 122.218 119.968 2.250 RESID 24 (L): HA 3.490 3.490 3.494 -0.004 RESID 24 (L): C 177.731 177.731 178.752 -1.021 RESID 24 (L): CA 58.732 58.732 57.839 0.893 RESID 24 (L): CB 38.207 38.207 40.404 -2.197 RESID 24 (L): H 7.995 7.995 7.453 0.542 RESID 25 (E): N 118.406 118.406 117.927 0.479 RESID 25 (E): HA 4.278 4.278 4.135 0.143 RESID 25 (E): C 179.059 179.059 178.848 0.211 RESID 25 (E): CA 58.612 58.612 59.337 -0.725 RESID 25 (E): CB 28.957 28.957 29.140 -0.183 RESID 25 (E): H 7.833 7.833 7.802 0.031 RESID 26 (K): N 118.033 118.033 120.202 -2.169 RESID 26 (K): HA 3.978 3.978 4.040 -0.062 RESID 26 (K): C 180.388 180.388 179.354 1.034 RESID 26 (K): CA 59.919 59.919 59.395 0.523 RESID 26 (K): CB 32.821 32.821 32.309 0.512 RESID 26 (K): H 7.795 7.795 7.658 0.137 RESID 27 (V): N 118.207 118.207 118.318 -0.111 RESID 27 (V): HA 3.853 3.853 3.772 0.081 RESID 27 (V): C 177.057 177.057 177.814 -0.757 RESID 27 (V): CA 66.944 66.944 65.606 1.338 RESID 27 (V): CB 31.034 31.034 31.975 -0.941 RESID 27 (V): H 7.316 7.316 7.458 -0.142 RESID 28 (F): N 122.791 122.791 121.403 1.388 RESID 28 (F): HA 4.744 4.744 4.932 -0.188 RESID 28 (F): C 175.721 175.721 176.754 -1.033 RESID 28 (F): CA 61.452 61.452 60.656 0.796 RESID 28 (F): CB 38.872 38.872 39.532 -0.660 RESID 28 (F): H 8.540 8.540 7.813 0.727 RESID 29 (Q): N 112.048 112.048 115.881 -3.833 RESID 29 (Q): HA 3.843 3.843 4.094 -0.251 RESID 29 (Q): C 177.467 177.467 176.994 0.473 RESID 29 (Q): CA 57.595 57.595 57.002 0.593 RESID 29 (Q): CB 28.204 28.204 28.565 -0.361 RESID 29 (Q): H 8.129 8.129 8.226 -0.097 RESID 30 (K): N 118.854 118.854 118.531 0.323 RESID 30 (K): HA 4.260 4.260 4.237 0.023 RESID 30 (K): C 176.920 176.920 176.875 0.045 RESID 30 (K): CA 57.449 57.449 57.381 0.068 RESID 30 (K): CB 33.450 33.450 33.712 -0.262 RESID 30 (K): H 7.599 7.599 7.690 -0.091 RESID 31 (T): N 115.210 115.210 112.554 2.656 RESID 31 (T): HA 4.279 4.279 4.207 0.072 RESID 31 (T): C 171.092 171.092 173.846 -2.754 RESID 31 (T): CA 59.113 59.113 60.366 -1.253 RESID 31 (T): CB 69.375 69.375 70.035 -0.660 RESID 31 (T): H 8.840 8.840 7.950 0.890 RESID 32 (H): N 123.048 123.048 125.480 -2.432 RESID 32 (H): HA 4.343 4.343 4.140 0.203 RESID 32 (H): C 174.598 174.598 174.855 -0.257 RESID 32 (H): CA 55.323 55.323 56.583 -1.260 RESID 32 (H): CB 30.975 30.975 29.570 1.405 RESID 32 (H): H 8.342 8.342 8.257 0.085 RESID 33 (Y): N 114.650 114.650 120.157 -5.507 RESID 33 (Y): HA 4.703 4.703 4.684 0.019 RESID 33 (Y): C 172.558 172.558 173.176 -0.618 RESID 33 (Y): CA 55.146 55.146 54.875 0.271 RESID 33 (Y): CB 38.868 38.868 38.706 0.162 RESID 33 (Y): H 8.109 8.109 7.394 0.715 RESID 34 (P): HA 4.273 4.273 4.322 -0.049 RESID 34 (P): C 177.097 177.097 176.629 0.468 RESID 34 (P): CA 62.413 62.413 62.483 -0.070 RESID 34 (P): CB 30.790 30.790 32.360 -1.570 RESID 35 (D): N 124.197 124.197 123.390 0.807 RESID 35 (D): HA 4.447 4.447 4.440 0.007 RESID 35 (D): C 175.603 175.603 177.726 -2.123 RESID 35 (D): CA 52.685 52.685 54.986 -2.301 RESID 35 (D): CB 40.952 40.952 41.515 -0.563 RESID 35 (D): H 8.547 8.547 8.180 0.367 RESID 36 (V): N 118.006 118.006 121.781 -3.775 RESID 36 (V): HA 3.473 3.473 3.779 -0.306 RESID 36 (V): C 176.268 176.268 177.036 -0.768 RESID 36 (V): CA 66.404 66.404 65.733 0.671 RESID 36 (V): CB 31.419 31.419 32.082 -0.663 RESID 36 (V): H 8.281 8.281 8.371 -0.090 RESID 37 (Y): N 121.225 121.225 120.148 1.077 RESID 37 (Y): HA 4.305 4.305 4.492 -0.187 RESID 37 (Y): C 178.136 178.136 177.314 0.822 RESID 37 (Y): CA 60.808 60.808 61.438 -0.631 RESID 37 (Y): CB 37.392 37.392 37.529 -0.137 RESID 37 (Y): H 7.423 7.423 8.348 -0.925 RESID 38 (A): N 122.550 122.550 121.191 1.359 RESID 38 (A): HA 4.071 4.071 4.057 0.014 RESID 38 (A): C 182.258 182.258 179.981 2.277 RESID 38 (A): CA 54.885 54.885 55.066 -0.181 RESID 38 (A): CB 18.336 18.336 17.960 0.376 RESID 38 (A): H 8.376 8.376 8.455 -0.079 RESID 39 (R): N 117.400 117.400 118.421 -1.021 RESID 39 (R): HA 3.834 3.834 3.959 -0.125 RESID 39 (R): C 178.142 178.142 178.885 -0.743 RESID 39 (R): CA 60.991 60.991 59.716 1.275 RESID 39 (R): CB 31.335 31.335 30.130 1.205 RESID 39 (R): H 8.699 8.699 8.172 0.527 RESID 40 (E): N 121.231 121.231 120.114 1.117 RESID 40 (E): HA 3.943 3.943 3.955 -0.012 RESID 40 (E): C 179.598 179.598 179.318 0.280 RESID 40 (E): CA 59.805 59.805 59.347 0.458 RESID 40 (E): CB 29.508 29.508 29.262 0.246 RESID 40 (E): H 8.672 8.672 7.707 0.965 RESID 41 (Q): N 118.662 118.662 117.215 1.447 RESID 41 (Q): HA 3.958 3.958 4.027 -0.069 RESID 41 (Q): C 178.675 178.675 178.812 -0.137 RESID 41 (Q): CA 58.594 58.594 57.571 1.023 RESID 41 (Q): CB 28.396 28.396 28.310 0.086 RESID 41 (Q): H 8.264 8.264 7.794 0.470 RESID 42 (L): N 121.044 121.044 121.048 -0.004 RESID 42 (L): HA 4.009 4.009 4.043 -0.034 RESID 42 (L): C 179.727 179.727 178.212 1.515 RESID 42 (L): CA 57.600 57.600 56.824 0.776 RESID 42 (L): CB 42.752 42.752 41.355 1.397 RESID 42 (L): H 7.909 7.909 7.875 0.034 RESID 43 (A): N 124.342 124.342 122.128 2.214 RESID 43 (A): HA 3.697 3.697 4.049 -0.352 RESID 43 (A): C 179.056 179.056 179.684 -0.628 RESID 43 (A): CA 55.561 55.561 54.708 0.853 RESID 43 (A): CB 17.186 17.186 18.559 -1.373 RESID 43 (A): H 8.647 8.647 7.935 0.712 RESID 44 (M): N 115.878 115.878 115.692 0.186 RESID 44 (M): HA 4.262 4.262 4.160 0.102 RESID 44 (M): C 179.154 179.154 177.978 1.176 RESID 44 (M): CA 58.569 58.569 58.432 0.137 RESID 44 (M): CB 32.138 32.138 32.613 -0.475 RESID 44 (M): H 7.926 7.926 7.511 0.415 RESID 45 (R): N 116.503 116.503 115.741 0.762 RESID 45 (R): HA 4.402 4.402 4.258 0.144 RESID 45 (R): C 177.591 177.591 178.183 -0.592 RESID 45 (R): CA 58.315 58.315 57.968 0.347 RESID 45 (R): CB 30.909 30.909 30.539 0.370 RESID 45 (R): H 7.903 7.903 7.637 0.266 RESID 46 (T): N 105.711 105.711 108.218 -2.507 RESID 46 (T): HA 4.501 4.501 4.475 0.026 RESID 46 (T): C 174.417 174.417 174.153 0.264 RESID 46 (T): CA 61.808 61.808 61.715 0.093 RESID 46 (T): CB 70.714 70.714 69.387 1.327 RESID 46 (T): H 7.662 7.662 7.860 -0.198 RESID 47 (D): N 120.391 120.391 117.949 2.442 RESID 47 (D): HA 4.472 4.472 4.398 0.074 RESID 47 (D): C 174.537 174.537 175.940 -1.403 RESID 47 (D): CA 55.933 55.933 55.942 -0.009 RESID 47 (D): CB 39.565 39.565 39.875 -0.310 RESID 47 (D): H 7.922 7.922 8.046 -0.124 RESID 48 (L): N 118.406 118.406 118.048 0.358 RESID 48 (L): HA 4.891 4.891 4.463 0.428 RESID 48 (L): C 176.180 176.180 175.971 0.209 RESID 48 (L): CA 52.943 52.943 54.426 -1.483 RESID 48 (L): CB 46.638 46.638 43.636 3.002 RESID 48 (L): H 8.072 8.072 7.310 0.762 RESID 49 (T): N 106.891 106.891 112.999 -6.108 RESID 49 (T): HA 4.597 4.597 4.547 0.050 RESID 49 (T): C 175.667 175.667 174.568 1.099 RESID 49 (T): CA 59.573 59.573 60.513 -0.939 RESID 49 (T): CB 71.085 71.085 71.053 0.032 RESID 49 (T): H 7.071 7.071 7.824 -0.753 RESID 50 (E): N 124.013 124.013 123.616 0.397 RESID 50 (E): HA 3.721 3.721 3.850 -0.129 RESID 50 (E): C 178.112 178.112 178.528 -0.416 RESID 50 (E): CA 60.982 60.982 60.428 0.553 RESID 50 (E): CB 28.654 28.654 29.714 -1.060 RESID 50 (E): H 9.271 9.271 8.886 0.385 RESID 51 (A): N 119.708 119.708 121.339 -1.631 RESID 51 (A): HA 4.108 4.108 4.155 -0.047 RESID 51 (A): C 180.493 180.493 180.193 0.300 RESID 51 (A): CA 55.200 55.200 55.105 0.095 RESID 51 (A): CB 18.397 18.397 18.117 0.279 RESID 51 (A): H 8.377 8.377 8.499 -0.122 RESID 52 (R): N 117.740 117.740 118.632 -0.892 RESID 52 (R): HA 4.213 4.213 4.319 -0.106 RESID 52 (R): C 179.734 179.734 179.194 0.540 RESID 52 (R): CA 59.006 59.006 58.169 0.837 RESID 52 (R): CB 30.626 30.626 29.785 0.841 RESID 52 (R): H 7.756 7.756 7.847 -0.091 RESID 53 (V): N 120.607 120.607 121.103 -0.496 RESID 53 (V): HA 3.706 3.706 3.787 -0.081 RESID 53 (V): C 177.734 177.734 178.051 -0.317 RESID 53 (V): CA 67.350 67.350 66.438 0.912 RESID 53 (V): CB 31.900 31.900 31.161 0.739 RESID 53 (V): H 8.206 8.206 8.074 0.132 RESID 54 (Q): N 119.441 119.441 119.614 -0.173 RESID 54 (Q): HA 4.401 4.401 4.091 0.310 RESID 54 (Q): C 179.055 179.055 179.020 0.035 RESID 54 (Q): CA 60.036 60.036 59.367 0.669 RESID 54 (Q): CB 28.509 28.509 28.736 -0.227 RESID 54 (Q): H 8.747 8.747 7.946 0.801 RESID 55 (V): N 119.951 119.951 119.198 0.753 RESID 55 (V): HA 3.783 3.783 4.098 -0.315 RESID 55 (V): C 177.751 177.751 178.090 -0.339 RESID 55 (V): CA 66.575 66.575 66.835 -0.260 RESID 55 (V): CB 32.017 32.017 31.553 0.464 RESID 55 (V): H 7.973 7.973 8.267 -0.294 RESID 56 (W): N 121.386 121.386 121.856 -0.470 RESID 56 (W): HA 4.075 4.075 4.124 -0.049 RESID 56 (W): C 179.849 179.849 178.041 1.808 RESID 56 (W): CA 63.249 63.249 61.622 1.627 RESID 56 (W): CB 28.266 28.266 29.313 -1.047 RESID 56 (W): H 8.351 8.351 7.709 0.642 RESID 57 (F): N 118.444 118.444 117.124 1.320 RESID 57 (F): HA 3.629 3.629 3.790 -0.161 RESID 57 (F): C 178.058 178.058 178.305 -0.247 RESID 57 (F): CA 63.831 63.831 62.657 1.174 RESID 57 (F): CB 39.161 39.161 38.613 0.548 RESID 57 (F): H 8.924 8.924 8.246 0.678 RESID 58 (Q): N 119.552 119.552 118.514 1.038 RESID 58 (Q): HA 3.958 3.958 3.903 0.055 RESID 58 (Q): C 179.475 179.475 178.430 1.045 RESID 58 (Q): CA 59.730 59.730 59.635 0.095 RESID 58 (Q): CB 28.108 28.108 28.608 -0.500 RESID 58 (Q): H 8.322 8.322 8.370 -0.048 RESID 59 (N): N 119.095 119.095 117.572 1.523 RESID 59 (N): HA 4.344 4.344 4.479 -0.135 RESID 59 (N): C 177.212 177.212 177.628 -0.416 RESID 59 (N): CA 55.536 55.536 55.690 -0.153 RESID 59 (N): CB 37.920 37.920 38.375 -0.455 RESID 59 (N): H 8.158 8.158 7.801 0.357 RESID 60 (R): N 124.480 124.480 121.299 3.181 RESID 60 (R): HA 3.383 3.383 3.638 -0.255 RESID 60 (R): C 179.622 179.622 178.198 1.424 RESID 60 (R): CA 56.532 56.532 57.739 -1.207 RESID 60 (R): CB 27.904 27.904 28.851 -0.947 RESID 60 (R): H 8.494 8.494 7.886 0.608 RESID 61 (R): N 118.870 118.870 119.551 -0.681 RESID 61 (R): HA 3.946 3.946 4.385 -0.439 RESID 61 (R): C 178.392 178.392 178.722 -0.330 RESID 61 (R): CA 60.599 60.599 59.391 1.208 RESID 61 (R): CB 31.546 31.546 30.149 1.397 RESID 61 (R): H 8.310 8.310 8.129 0.181 RESID 62 (A): N 121.373 121.373 120.815 0.558 RESID 62 (A): HA 4.163 4.163 4.091 0.072 RESID 62 (A): C 179.899 179.899 177.905 1.994 RESID 62 (A): CA 55.109 55.109 54.842 0.267 RESID 62 (A): CB 17.754 17.754 18.494 -0.740 RESID 62 (A): H 7.382 7.382 7.624 -0.242 RESID 63 (K): N 118.540 118.540 117.338 1.202 RESID 63 (K): HA 3.986 3.986 4.102 -0.116 RESID 63 (K): C 178.259 178.259 177.642 0.617 RESID 63 (K): CA 58.727 58.727 58.234 0.493 RESID 63 (K): CB 32.634 32.634 32.610 0.024 RESID 63 (K): H 7.573 7.573 7.493 0.080 RESID 64 (W): N 121.094 121.094 120.947 0.147 RESID 64 (W): HA 4.436 4.436 4.415 0.021 RESID 64 (W): C 177.662 177.662 177.399 0.263 RESID 64 (W): CA 60.130 60.130 59.318 0.812 RESID 64 (W): CB 29.138 29.138 30.569 -1.431 RESID 64 (W): H 8.032 8.032 7.960 0.072 RESID 65 (R): N 118.674 118.674 121.946 -3.272 RESID 65 (R): HA 3.783 3.783 3.665 0.118 RESID 65 (R): C 177.342 177.342 175.216 2.126 RESID 65 (R): CA 58.290 58.290 56.447 1.843 RESID 65 (R): CB 30.580 30.580 29.237 1.343 RESID 65 (R): H 8.232 8.232 7.823 0.409 RESID 66 (K): N 118.567 118.567 124.580 -6.013 RESID 66 (K): HA 4.122 4.122 4.404 -0.282 RESID 66 (K): C 177.060 177.060 175.869 1.191 RESID 66 (K): CA 57.389 57.389 55.743 1.646 RESID 66 (K): CB 32.659 32.659 33.477 -0.818 RESID 66 (K): H 7.591 7.591 7.699 -0.108 RESID 67 (R): N 119.185 119.185 125.145 -5.960 RESID 67 (R): HA 4.183 4.183 4.276 -0.093 RESID 67 (R): C 176.830 176.830 175.605 1.225 RESID 67 (R): CA 56.879 56.879 56.919 -0.040 RESID 67 (R): CB 30.226 30.226 30.918 -0.692 RESID 67 (R): H 7.722 7.722 8.511 -0.789 RESID 68 (E): N 120.614 120.614 117.889 2.725 RESID 68 (E): HA 4.087 4.087 4.045 0.042 RESID 68 (E): C 176.803 176.803 174.624 2.179 RESID 68 (E): CA 57.076 57.076 56.854 0.222 RESID 68 (E): CB 30.099 30.099 29.760 0.339 RESID 68 (E): H 8.157 8.157 8.046 0.111 RESID 69 (R): N 120.012 120.012 120.265 -0.253 RESID 69 (R): C 176.270 176.270 175.815 0.455 RESID 69 (R): CA 66.543 66.543 55.142 11.402 RESID 69 (R): CB 32.203 32.203 31.371 0.832 RESID 69 (R): H 7.974 7.974 8.264 -0.290 RESID 70 (F): HA 4.577 4.577 4.579 -0.002 RESID 70 (F): CA 58.021 58.021 58.181 -0.161 RESID 70 (F): CB 39.295 39.295 39.421 -0.126 N HA C CA CB H RESID 17 (T): -2.673 0.043 -0.608 -0.768 0.506 0.046 RESID 18 (S): ----- -0.036 0.261 -0.573 -0.555 ----- RESID 19 (Y): -1.445 -0.201 -0.960 -0.006 0.457 -0.129 RESID 20 (Q): -1.946 -0.350 -0.796 0.531 -0.756 -0.171 RESID 21 (L): -3.104 -0.119 -0.099 0.294 -0.002 0.080 RESID 22 (E): -0.501 -0.021 0.389 -0.301 0.232 0.495 RESID 23 (E): -1.485 -0.260 0.332 0.238 0.188 0.197 RESID 24 (L): 2.250 -0.004 -1.021 0.893 -2.197 0.542 RESID 25 (E): 0.479 0.143 0.211 -0.725 -0.183 0.031 RESID 26 (K): -2.169 -0.062 1.034 0.523 0.512 0.137 RESID 27 (V): -0.111 0.081 -0.757 1.338 -0.941 -0.142 RESID 28 (F): 1.388 -0.188 -1.033 0.796 -0.660 0.727 RESID 29 (Q): -3.833 -0.251 0.473 0.593 -0.361 -0.097 RESID 30 (K): 0.323 0.023 0.045 0.068 -0.262 -0.091 RESID 31 (T): 2.656 0.072 -2.754 -1.253 -0.660 0.890 RESID 32 (H): -2.432 0.203 -0.257 -1.260 1.405 0.085 RESID 33 (Y): -5.507 0.019 -0.618 0.271 0.162 0.715 RESID 34 (P): ----- -0.049 0.468 -0.070 -1.570 ----- RESID 35 (D): 0.807 0.007 -2.123 -2.301 -0.563 0.367 RESID 36 (V): -3.775 -0.306 -0.768 0.671 -0.663 -0.090 RESID 37 (Y): 1.077 -0.187 0.822 -0.631 -0.137 -0.925 RESID 38 (A): 1.359 0.014 2.277 -0.181 0.376 -0.079 RESID 39 (R): -1.021 -0.125 -0.743 1.275 1.205 0.527 RESID 40 (E): 1.117 -0.012 0.280 0.458 0.246 0.965 RESID 41 (Q): 1.447 -0.069 -0.137 1.023 0.086 0.470 RESID 42 (L): -0.004 -0.034 1.515 0.776 1.397 0.034 RESID 43 (A): 2.214 -0.352 -0.628 0.853 -1.373 0.712 RESID 44 (M): 0.186 0.102 1.176 0.137 -0.475 0.415 RESID 45 (R): 0.762 0.144 -0.592 0.347 0.370 0.266 RESID 46 (T): -2.507 0.026 0.264 0.093 1.327 -0.198 RESID 47 (D): 2.442 0.074 -1.403 -0.009 -0.310 -0.124 RESID 48 (L): 0.358 0.428 0.209 -1.483 3.002 0.762 RESID 49 (T): -6.108 0.050 1.099 -0.939 0.032 -0.753 RESID 50 (E): 0.397 -0.129 -0.416 0.553 -1.060 0.385 RESID 51 (A): -1.631 -0.047 0.300 0.095 0.279 -0.122 RESID 52 (R): -0.892 -0.106 0.540 0.837 0.841 -0.091 RESID 53 (V): -0.496 -0.081 -0.317 0.912 0.739 0.132 RESID 54 (Q): -0.173 0.310 0.035 0.669 -0.227 0.801 RESID 55 (V): 0.753 -0.315 -0.339 -0.260 0.464 -0.294 RESID 56 (W): -0.470 -0.049 1.808 1.627 -1.047 0.642 RESID 57 (F): 1.320 -0.161 -0.247 1.174 0.548 0.678 RESID 58 (Q): 1.038 0.055 1.045 0.095 -0.500 -0.048 RESID 59 (N): 1.523 -0.135 -0.416 -0.153 -0.455 0.357 RESID 60 (R): 3.181 -0.255 1.424 -1.207 -0.947 0.608 RESID 61 (R): -0.681 -0.439 -0.330 1.208 1.397 0.181 RESID 62 (A): 0.558 0.072 1.994 0.267 -0.740 -0.242 RESID 63 (K): 1.202 -0.116 0.617 0.493 0.024 0.080 RESID 64 (W): 0.147 0.021 0.263 0.812 -1.431 0.072 RESID 65 (R): -3.272 0.118 2.126 1.843 1.343 0.409 RESID 66 (K): -6.013 -0.282 1.191 1.646 -0.818 -0.108 RESID 67 (R): -5.960 -0.093 1.225 -0.040 -0.692 -0.789 RESID 68 (E): 2.725 0.042 2.179 0.222 0.339 0.111 RESID 69 (R): -0.253 ----- 0.455 11.402 0.832 -0.290 RESID 70 (F): ----- -0.002 ----- -0.161 -0.126 ----- DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 51 Average Difference: 0.525 +/- 2.327 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 54 Average Difference: 0.056 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 54 Average Difference: -0.174 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.758 ppm Count: 55 Average Difference: -0.430 +/- 1.720 ppm DATA CS_STAT_INFO CB RMS: 0.898 ppm Count: 55 Average Difference: 0.021 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 52 Average Difference: -0.179 +/- 0.440 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 4.967 0.033 RESID 16 (F): C 176.744 176.744 176.537 0.207 RESID 16 (F): CA 57.425 57.425 55.941 1.484 RESID 16 (F): CB 41.475 41.475 39.783 1.692 RESID 16 (F): H 9.114 9.114 7.784 1.330 RESID 17 (T): N 113.394 113.394 114.725 -1.331 RESID 17 (T): HA 4.552 4.552 4.394 0.158 RESID 17 (T): C 175.352 175.352 176.106 -0.754 RESID 17 (T): CA 60.392 60.392 61.453 -1.061 RESID 17 (T): CB 71.013 71.013 70.723 0.290 RESID 17 (T): H 9.106 9.106 8.114 0.992 RESID 18 (S): HA 4.146 4.146 4.218 -0.072 RESID 18 (S): C 176.860 176.860 176.517 0.343 RESID 18 (S): CA 62.173 62.173 62.271 -0.098 RESID 18 (S): CB 62.172 62.172 62.754 -0.582 RESID 19 (Y): N 121.561 121.561 123.190 -1.629 RESID 19 (Y): HA 4.340 4.340 4.496 -0.156 RESID 19 (Y): C 176.860 176.860 177.751 -0.891 RESID 19 (Y): CA 60.736 60.736 60.716 0.020 RESID 19 (Y): CB 38.557 38.557 37.938 0.619 RESID 19 (Y): H 8.145 8.145 8.315 -0.170 RESID 20 (Q): N 116.967 116.967 117.960 -0.993 RESID 20 (Q): HA 3.359 3.359 3.529 -0.170 RESID 20 (Q): C 177.344 177.344 178.152 -0.808 RESID 20 (Q): CA 59.633 59.633 59.045 0.588 RESID 20 (Q): CB 27.866 27.866 28.727 -0.861 RESID 20 (Q): H 7.545 7.545 7.793 -0.248 RESID 21 (L): N 115.751 115.751 119.041 -3.290 RESID 21 (L): HA 3.532 3.532 3.564 -0.032 RESID 21 (L): C 178.858 178.858 178.901 -0.043 RESID 21 (L): CA 57.774 57.774 57.468 0.306 RESID 21 (L): CB 41.660 41.660 41.315 0.345 RESID 21 (L): H 8.116 8.116 7.975 0.141 RESID 22 (E): N 118.939 118.939 119.737 -0.798 RESID 22 (E): HA 3.876 3.876 3.881 -0.005 RESID 22 (E): C 179.617 179.617 179.256 0.361 RESID 22 (E): CA 59.244 59.244 59.681 -0.437 RESID 22 (E): CB 29.454 29.454 29.236 0.218 RESID 22 (E): H 8.108 8.108 7.687 0.421 RESID 23 (E): N 117.643 117.643 118.828 -1.185 RESID 23 (E): HA 3.699 3.699 4.049 -0.350 RESID 23 (E): C 179.328 179.328 179.104 0.224 RESID 23 (E): CA 58.616 58.616 58.264 0.352 RESID 23 (E): CB 29.191 29.191 29.226 -0.035 RESID 23 (E): H 7.631 7.631 7.338 0.293 RESID 24 (L): N 122.218 122.218 120.434 1.784 RESID 24 (L): HA 3.490 3.490 3.526 -0.036 RESID 24 (L): C 177.731 177.731 178.652 -0.921 RESID 24 (L): CA 58.732 58.732 58.155 0.577 RESID 24 (L): CB 38.207 38.207 40.483 -2.276 RESID 24 (L): H 7.995 7.995 8.126 -0.131 RESID 25 (E): N 118.406 118.406 118.055 0.351 RESID 25 (E): HA 4.278 4.278 4.122 0.156 RESID 25 (E): C 179.059 179.059 178.893 0.166 RESID 25 (E): CA 58.612 58.612 59.439 -0.827 RESID 25 (E): CB 28.957 28.957 29.123 -0.166 RESID 25 (E): H 7.833 7.833 7.761 0.072 RESID 26 (K): N 118.033 118.033 120.301 -2.268 RESID 26 (K): HA 3.978 3.978 4.060 -0.082 RESID 26 (K): C 180.388 180.388 179.344 1.044 RESID 26 (K): CA 59.919 59.919 59.397 0.522 RESID 26 (K): CB 32.821 32.821 32.307 0.514 RESID 26 (K): H 7.795 7.795 7.713 0.082 RESID 27 (V): N 118.207 118.207 119.080 -0.873 RESID 27 (V): HA 3.853 3.853 3.700 0.153 RESID 27 (V): C 177.057 177.057 177.789 -0.732 RESID 27 (V): CA 66.944 66.944 66.049 0.895 RESID 27 (V): CB 31.034 31.034 31.890 -0.855 RESID 27 (V): H 7.316 7.316 7.896 -0.580 RESID 28 (F): N 122.791 122.791 121.098 1.693 RESID 28 (F): HA 4.744 4.744 4.665 0.079 RESID 28 (F): C 175.721 175.721 177.571 -1.850 RESID 28 (F): CA 61.452 61.452 60.988 0.464 RESID 28 (F): CB 38.872 38.872 39.458 -0.586 RESID 28 (F): H 8.540 8.540 8.013 0.527 RESID 29 (Q): N 112.048 112.048 116.362 -4.314 RESID 29 (Q): HA 3.843 3.843 4.085 -0.242 RESID 29 (Q): C 177.467 177.467 177.615 -0.148 RESID 29 (Q): CA 57.595 57.595 57.312 0.283 RESID 29 (Q): CB 28.204 28.204 28.310 -0.106 RESID 29 (Q): H 8.129 8.129 8.264 -0.135 RESID 30 (K): N 118.854 118.854 118.081 0.773 RESID 30 (K): HA 4.260 4.260 4.238 0.022 RESID 30 (K): C 176.920 176.920 177.485 -0.565 RESID 30 (K): CA 57.449 57.449 57.974 -0.525 RESID 30 (K): CB 33.450 33.450 33.351 0.099 RESID 30 (K): H 7.599 7.599 7.568 0.031 RESID 31 (T): N 115.210 115.210 113.205 2.005 RESID 31 (T): HA 4.279 4.279 4.433 -0.154 RESID 31 (T): C 171.092 171.092 174.413 -3.321 RESID 31 (T): CA 59.113 59.113 60.628 -1.515 RESID 31 (T): CB 69.375 69.375 69.607 -0.232 RESID 31 (T): H 8.840 8.840 7.992 0.848 RESID 32 (H): N 123.048 123.048 126.931 -3.883 RESID 32 (H): HA 4.343 4.343 3.601 0.742 RESID 32 (H): C 174.598 174.598 174.449 0.149 RESID 32 (H): CA 55.323 55.323 57.762 -2.439 RESID 32 (H): CB 30.975 30.975 29.221 1.754 RESID 32 (H): H 8.342 8.342 8.533 -0.191 RESID 33 (Y): N 114.650 114.650 117.663 -3.013 RESID 33 (Y): HA 4.703 4.703 4.844 -0.141 RESID 33 (Y): C 172.558 172.558 174.072 -1.514 RESID 33 (Y): CA 55.146 55.146 54.065 1.081 RESID 33 (Y): CB 38.868 38.868 38.214 0.654 RESID 33 (Y): H 8.109 8.109 7.372 0.737 RESID 34 (P): HA 4.273 4.273 4.362 -0.089 RESID 34 (P): C 177.097 177.097 176.673 0.424 RESID 34 (P): CA 62.413 62.413 62.630 -0.217 RESID 34 (P): CB 30.790 30.790 31.993 -1.203 RESID 35 (D): N 124.197 124.197 121.947 2.250 RESID 35 (D): HA 4.447 4.447 4.529 -0.082 RESID 35 (D): C 175.603 175.603 177.666 -2.063 RESID 35 (D): CA 52.685 52.685 53.360 -0.675 RESID 35 (D): CB 40.952 40.952 41.523 -0.571 RESID 35 (D): H 8.547 8.547 8.160 0.387 RESID 36 (V): N 118.006 118.006 118.596 -0.590 RESID 36 (V): HA 3.473 3.473 3.708 -0.235 RESID 36 (V): C 176.268 176.268 177.104 -0.836 RESID 36 (V): CA 66.404 66.404 65.485 0.919 RESID 36 (V): CB 31.419 31.419 32.047 -0.628 RESID 36 (V): H 8.281 8.281 8.296 -0.015 RESID 37 (Y): N 121.225 121.225 119.555 1.670 RESID 37 (Y): HA 4.305 4.305 4.201 0.104 RESID 37 (Y): C 178.136 178.136 176.521 1.615 RESID 37 (Y): CA 60.808 60.808 61.079 -0.271 RESID 37 (Y): CB 37.392 37.392 38.257 -0.865 RESID 37 (Y): H 7.423 7.423 8.132 -0.709 RESID 38 (A): N 122.550 122.550 121.880 0.670 RESID 38 (A): HA 4.071 4.071 3.988 0.083 RESID 38 (A): C 182.258 182.258 179.774 2.484 RESID 38 (A): CA 54.885 54.885 54.584 0.300 RESID 38 (A): CB 18.336 18.336 18.394 -0.058 RESID 38 (A): H 8.376 8.376 7.870 0.506 RESID 39 (R): N 117.400 117.400 117.698 -0.298 RESID 39 (R): HA 3.834 3.834 4.041 -0.207 RESID 39 (R): C 178.142 178.142 178.834 -0.692 RESID 39 (R): CA 60.991 60.991 59.242 1.749 RESID 39 (R): CB 31.335 31.335 30.090 1.246 RESID 39 (R): H 8.699 8.699 7.762 0.937 RESID 40 (E): N 121.231 121.231 120.127 1.104 RESID 40 (E): HA 3.943 3.943 3.976 -0.033 RESID 40 (E): C 179.598 179.598 179.126 0.472 RESID 40 (E): CA 59.805 59.805 59.300 0.505 RESID 40 (E): CB 29.508 29.508 28.833 0.675 RESID 40 (E): H 8.672 8.672 7.911 0.761 RESID 41 (Q): N 118.662 118.662 117.838 0.824 RESID 41 (Q): HA 3.958 3.958 3.963 -0.005 RESID 41 (Q): C 178.675 178.675 178.627 0.048 RESID 41 (Q): CA 58.594 58.594 58.443 0.151 RESID 41 (Q): CB 28.396 28.396 28.506 -0.110 RESID 41 (Q): H 8.264 8.264 7.437 0.827 RESID 42 (L): N 121.044 121.044 120.843 0.201 RESID 42 (L): HA 4.009 4.009 4.053 -0.044 RESID 42 (L): C 179.727 179.727 178.044 1.683 RESID 42 (L): CA 57.600 57.600 57.388 0.212 RESID 42 (L): CB 42.752 42.752 41.608 1.144 RESID 42 (L): H 7.909 7.909 7.539 0.370 RESID 43 (A): N 124.342 124.342 121.733 2.609 RESID 43 (A): HA 3.697 3.697 4.147 -0.450 RESID 43 (A): C 179.056 179.056 179.754 -0.698 RESID 43 (A): CA 55.561 55.561 54.602 0.959 RESID 43 (A): CB 17.186 17.186 18.733 -1.547 RESID 43 (A): H 8.647 8.647 8.095 0.552 RESID 44 (M): N 115.878 115.878 116.737 -0.859 RESID 44 (M): HA 4.262 4.262 4.163 0.099 RESID 44 (M): C 179.154 179.154 178.203 0.951 RESID 44 (M): CA 58.569 58.569 58.593 -0.024 RESID 44 (M): CB 32.138 32.138 32.600 -0.462 RESID 44 (M): H 7.926 7.926 7.572 0.354 RESID 45 (R): N 116.503 116.503 118.232 -1.729 RESID 45 (R): HA 4.402 4.402 4.168 0.234 RESID 45 (R): C 177.591 177.591 178.849 -1.258 RESID 45 (R): CA 58.315 58.315 58.702 -0.387 RESID 45 (R): CB 30.909 30.909 30.505 0.404 RESID 45 (R): H 7.903 7.903 7.921 -0.018 RESID 46 (T): N 105.711 105.711 109.388 -3.677 RESID 46 (T): HA 4.501 4.501 4.285 0.216 RESID 46 (T): C 174.417 174.417 174.257 0.160 RESID 46 (T): CA 61.808 61.808 63.107 -1.299 RESID 46 (T): CB 70.714 70.714 68.835 1.879 RESID 46 (T): H 7.662 7.662 8.227 -0.565 RESID 47 (D): N 120.391 120.391 116.809 3.582 RESID 47 (D): HA 4.472 4.472 4.416 0.056 RESID 47 (D): C 174.537 174.537 175.493 -0.956 RESID 47 (D): CA 55.933 55.933 55.729 0.204 RESID 47 (D): CB 39.565 39.565 39.440 0.125 RESID 47 (D): H 7.922 7.922 7.720 0.202 RESID 48 (L): N 118.406 118.406 118.859 -0.453 RESID 48 (L): HA 4.891 4.891 4.487 0.404 RESID 48 (L): C 176.180 176.180 177.102 -0.922 RESID 48 (L): CA 52.943 52.943 54.295 -1.352 RESID 48 (L): CB 46.638 46.638 43.305 3.333 RESID 48 (L): H 8.072 8.072 7.357 0.715 RESID 49 (T): N 106.891 106.891 115.844 -8.953 RESID 49 (T): HA 4.597 4.597 4.370 0.227 RESID 49 (T): C 175.667 175.667 175.867 -0.200 RESID 49 (T): CA 59.573 59.573 62.397 -2.824 RESID 49 (T): CB 71.085 71.085 69.661 1.424 RESID 49 (T): H 7.071 7.071 8.315 -1.244 RESID 50 (E): N 124.013 124.013 125.296 -1.283 RESID 50 (E): HA 3.721 3.721 3.908 -0.187 RESID 50 (E): C 178.112 178.112 178.713 -0.601 RESID 50 (E): CA 60.982 60.982 60.453 0.529 RESID 50 (E): CB 28.654 28.654 29.409 -0.755 RESID 50 (E): H 9.271 9.271 9.035 0.236 RESID 51 (A): N 119.708 119.708 121.975 -2.267 RESID 51 (A): HA 4.108 4.108 4.200 -0.092 RESID 51 (A): C 180.493 180.493 179.556 0.937 RESID 51 (A): CA 55.200 55.200 54.865 0.335 RESID 51 (A): CB 18.397 18.397 18.191 0.206 RESID 51 (A): H 8.377 8.377 8.293 0.084 RESID 52 (R): N 117.740 117.740 119.680 -1.940 RESID 52 (R): HA 4.213 4.213 4.274 -0.061 RESID 52 (R): C 179.734 179.734 178.792 0.942 RESID 52 (R): CA 59.006 59.006 58.808 0.198 RESID 52 (R): CB 30.626 30.626 29.744 0.882 RESID 52 (R): H 7.756 7.756 8.230 -0.474 RESID 53 (V): N 120.607 120.607 119.896 0.711 RESID 53 (V): HA 3.706 3.706 3.864 -0.158 RESID 53 (V): C 177.734 177.734 178.463 -0.729 RESID 53 (V): CA 67.350 67.350 66.370 0.980 RESID 53 (V): CB 31.900 31.900 31.119 0.781 RESID 53 (V): H 8.206 8.206 8.049 0.157 RESID 54 (Q): N 119.441 119.441 118.919 0.522 RESID 54 (Q): HA 4.401 4.401 4.110 0.291 RESID 54 (Q): C 179.055 179.055 179.014 0.041 RESID 54 (Q): CA 60.036 60.036 58.921 1.115 RESID 54 (Q): CB 28.509 28.509 28.364 0.145 RESID 54 (Q): H 8.747 8.747 8.051 0.696 RESID 55 (V): N 119.951 119.951 119.383 0.568 RESID 55 (V): HA 3.783 3.783 3.763 0.020 RESID 55 (V): C 177.751 177.751 177.907 -0.156 RESID 55 (V): CA 66.575 66.575 66.857 -0.282 RESID 55 (V): CB 32.017 32.017 31.404 0.613 RESID 55 (V): H 7.973 7.973 7.790 0.183 RESID 56 (W): N 121.386 121.386 121.372 0.014 RESID 56 (W): HA 4.075 4.075 4.090 -0.015 RESID 56 (W): C 179.849 179.849 178.091 1.758 RESID 56 (W): CA 63.249 63.249 61.633 1.617 RESID 56 (W): CB 28.266 28.266 29.227 -0.961 RESID 56 (W): H 8.351 8.351 7.647 0.704 RESID 57 (F): N 118.444 118.444 117.032 1.412 RESID 57 (F): HA 3.629 3.629 3.915 -0.286 RESID 57 (F): C 178.058 178.058 178.167 -0.109 RESID 57 (F): CA 63.831 63.831 62.129 1.702 RESID 57 (F): CB 39.161 39.161 38.839 0.322 RESID 57 (F): H 8.924 8.924 7.972 0.952 RESID 58 (Q): N 119.552 119.552 118.348 1.204 RESID 58 (Q): HA 3.958 3.958 4.066 -0.108 RESID 58 (Q): C 179.475 179.475 178.931 0.544 RESID 58 (Q): CA 59.730 59.730 58.703 1.028 RESID 58 (Q): CB 28.108 28.108 28.018 0.090 RESID 58 (Q): H 8.322 8.322 8.231 0.091 RESID 59 (N): N 119.095 119.095 118.315 0.780 RESID 59 (N): HA 4.344 4.344 4.449 -0.105 RESID 59 (N): C 177.212 177.212 177.605 -0.393 RESID 59 (N): CA 55.536 55.536 55.760 -0.224 RESID 59 (N): CB 37.920 37.920 38.434 -0.514 RESID 59 (N): H 8.158 8.158 7.832 0.326 RESID 60 (R): N 124.480 124.480 121.243 3.237 RESID 60 (R): HA 3.383 3.383 3.586 -0.203 RESID 60 (R): C 179.622 179.622 178.256 1.366 RESID 60 (R): CA 56.532 56.532 57.917 -1.385 RESID 60 (R): CB 27.904 27.904 28.872 -0.968 RESID 60 (R): H 8.494 8.494 7.836 0.658 RESID 61 (R): N 118.870 118.870 118.482 0.388 RESID 61 (R): HA 3.946 3.946 4.182 -0.236 RESID 61 (R): C 178.392 178.392 178.563 -0.171 RESID 61 (R): CA 60.599 60.599 59.606 0.993 RESID 61 (R): CB 31.546 31.546 30.097 1.449 RESID 61 (R): H 8.310 8.310 7.993 0.317 RESID 62 (A): N 121.373 121.373 122.287 -0.914 RESID 62 (A): HA 4.163 4.163 4.142 0.021 RESID 62 (A): C 179.899 179.899 179.063 0.836 RESID 62 (A): CA 55.109 55.109 55.144 -0.035 RESID 62 (A): CB 17.754 17.754 18.244 -0.490 RESID 62 (A): H 7.382 7.382 7.750 -0.368 RESID 63 (K): N 118.540 118.540 117.780 0.760 RESID 63 (K): HA 3.986 3.986 4.100 -0.114 RESID 63 (K): C 178.259 178.259 178.165 0.094 RESID 63 (K): CA 58.727 58.727 58.191 0.536 RESID 63 (K): CB 32.634 32.634 32.635 -0.000 RESID 63 (K): H 7.573 7.573 7.568 0.005 RESID 64 (W): N 121.094 121.094 120.811 0.283 RESID 64 (W): HA 4.436 4.436 4.365 0.071 RESID 64 (W): C 177.662 177.662 177.766 -0.104 RESID 64 (W): CA 60.130 60.130 60.468 -0.338 RESID 64 (W): CB 29.138 29.138 29.889 -0.751 RESID 64 (W): H 8.032 8.032 7.876 0.156 RESID 65 (R): N 118.674 118.674 115.889 2.785 RESID 65 (R): HA 3.783 3.783 4.276 -0.493 RESID 65 (R): C 177.342 177.342 175.185 2.157 RESID 65 (R): CA 58.290 58.290 56.337 1.953 RESID 65 (R): CB 30.580 30.580 31.191 -0.611 RESID 65 (R): H 8.232 8.232 7.861 0.371 RESID 66 (K): N 118.567 118.567 116.757 1.810 RESID 66 (K): HA 4.122 4.122 3.951 0.171 RESID 66 (K): C 177.060 177.060 175.769 1.291 RESID 66 (K): CA 57.389 57.389 56.933 0.456 RESID 66 (K): CB 32.659 32.659 29.587 3.072 RESID 66 (K): H 7.591 7.591 7.647 -0.056 RESID 67 (R): N 119.185 119.185 121.471 -2.286 RESID 67 (R): HA 4.183 4.183 4.442 -0.259 RESID 67 (R): C 176.830 176.830 175.776 1.054 RESID 67 (R): CA 56.879 56.879 55.463 1.416 RESID 67 (R): CB 30.226 30.226 31.580 -1.354 RESID 67 (R): H 7.722 7.722 7.774 -0.052 RESID 68 (E): N 120.614 120.614 125.416 -4.802 RESID 68 (E): HA 4.087 4.087 4.260 -0.173 RESID 68 (E): C 176.803 176.803 175.925 0.878 RESID 68 (E): CA 57.076 57.076 57.015 0.061 RESID 68 (E): CB 30.099 30.099 30.310 -0.211 RESID 68 (E): H 8.157 8.157 8.637 -0.480 RESID 69 (R): N 120.012 120.012 127.303 -7.291 RESID 69 (R): C 176.270 176.270 174.866 1.404 RESID 69 (R): CA 66.543 66.543 55.724 10.819 RESID 69 (R): CB 32.203 32.203 30.892 1.311 RESID 69 (R): H 7.974 7.974 8.294 -0.320 RESID 70 (F): HA 4.577 4.577 4.584 -0.007 RESID 70 (F): CA 58.021 58.021 57.603 0.418 RESID 70 (F): CB 39.295 39.295 39.214 0.081 N HA C CA CB H RESID 17 (T): -1.331 0.158 -0.754 -1.061 0.290 0.992 RESID 18 (S): ----- -0.072 0.343 -0.098 -0.582 ----- RESID 19 (Y): -1.629 -0.156 -0.891 0.020 0.619 -0.170 RESID 20 (Q): -0.993 -0.170 -0.808 0.588 -0.861 -0.248 RESID 21 (L): -3.290 -0.032 -0.043 0.306 0.345 0.141 RESID 22 (E): -0.798 -0.005 0.361 -0.437 0.218 0.421 RESID 23 (E): -1.185 -0.350 0.224 0.352 -0.035 0.293 RESID 24 (L): 1.784 -0.036 -0.921 0.577 -2.276 -0.131 RESID 25 (E): 0.351 0.156 0.166 -0.827 -0.166 0.072 RESID 26 (K): -2.268 -0.082 1.044 0.522 0.514 0.082 RESID 27 (V): -0.873 0.153 -0.732 0.895 -0.855 -0.580 RESID 28 (F): 1.693 0.079 -1.850 0.464 -0.586 0.527 RESID 29 (Q): -4.314 -0.242 -0.148 0.283 -0.106 -0.135 RESID 30 (K): 0.773 0.022 -0.565 -0.525 0.099 0.031 RESID 31 (T): 2.005 -0.154 -3.321 -1.515 -0.232 0.848 RESID 32 (H): -3.883 0.742 0.149 -2.439 1.754 -0.191 RESID 33 (Y): -3.013 -0.141 -1.514 1.081 0.654 0.737 RESID 34 (P): ----- -0.089 0.424 -0.217 -1.203 ----- RESID 35 (D): 2.250 -0.082 -2.063 -0.675 -0.571 0.387 RESID 36 (V): -0.590 -0.235 -0.836 0.919 -0.628 -0.015 RESID 37 (Y): 1.670 0.104 1.615 -0.271 -0.865 -0.709 RESID 38 (A): 0.670 0.083 2.484 0.300 -0.058 0.506 RESID 39 (R): -0.298 -0.207 -0.692 1.749 1.246 0.937 RESID 40 (E): 1.104 -0.033 0.472 0.505 0.675 0.761 RESID 41 (Q): 0.824 -0.005 0.048 0.151 -0.110 0.827 RESID 42 (L): 0.201 -0.044 1.683 0.212 1.144 0.370 RESID 43 (A): 2.609 -0.450 -0.698 0.959 -1.547 0.552 RESID 44 (M): -0.859 0.099 0.951 -0.024 -0.462 0.354 RESID 45 (R): -1.729 0.234 -1.258 -0.387 0.404 -0.018 RESID 46 (T): -3.677 0.216 0.160 -1.299 1.879 -0.565 RESID 47 (D): 3.582 0.056 -0.956 0.204 0.125 0.202 RESID 48 (L): -0.453 0.404 -0.922 -1.352 3.333 0.715 RESID 49 (T): -8.953 0.227 -0.200 -2.824 1.424 -1.244 RESID 50 (E): -1.283 -0.187 -0.601 0.529 -0.755 0.236 RESID 51 (A): -2.267 -0.092 0.937 0.335 0.206 0.084 RESID 52 (R): -1.940 -0.061 0.942 0.198 0.882 -0.474 RESID 53 (V): 0.711 -0.158 -0.729 0.980 0.781 0.157 RESID 54 (Q): 0.522 0.291 0.041 1.115 0.145 0.696 RESID 55 (V): 0.568 0.020 -0.156 -0.282 0.613 0.183 RESID 56 (W): 0.014 -0.015 1.758 1.617 -0.961 0.704 RESID 57 (F): 1.412 -0.286 -0.109 1.702 0.322 0.952 RESID 58 (Q): 1.204 -0.108 0.544 1.028 0.090 0.091 RESID 59 (N): 0.780 -0.105 -0.393 -0.224 -0.514 0.326 RESID 60 (R): 3.237 -0.203 1.366 -1.385 -0.968 0.658 RESID 61 (R): 0.388 -0.236 -0.171 0.993 1.449 0.317 RESID 62 (A): -0.914 0.021 0.836 -0.035 -0.490 -0.368 RESID 63 (K): 0.760 -0.114 0.094 0.536 -0.000 0.005 RESID 64 (W): 0.283 0.071 -0.104 -0.338 -0.751 0.156 RESID 65 (R): 2.785 -0.493 2.157 1.953 -0.611 0.371 RESID 66 (K): 1.810 0.171 1.291 0.456 3.072 -0.056 RESID 67 (R): -2.286 -0.259 1.054 1.416 -1.354 -0.052 RESID 68 (E): -4.802 -0.173 0.878 0.061 -0.211 -0.480 RESID 69 (R): -7.291 ----- 1.404 10.819 1.311 -0.320 RESID 70 (F): ----- -0.007 ----- 0.418 0.081 ----- DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 51 Average Difference: 0.528 +/- 2.497 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 54 Average Difference: 0.032 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 54 Average Difference: -0.041 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.756 ppm Count: 55 Average Difference: -0.355 +/- 1.735 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 55 Average Difference: -0.138 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 52 Average Difference: -0.197 +/- 0.497 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 5.352 -0.352 RESID 16 (F): C 176.744 176.744 175.969 0.775 RESID 16 (F): CA 57.425 57.425 56.229 1.196 RESID 16 (F): CB 41.475 41.475 41.935 -0.461 RESID 16 (F): H 9.114 9.114 7.763 1.351 RESID 17 (T): N 113.394 113.394 114.108 -0.714 RESID 17 (T): HA 4.552 4.552 4.694 -0.142 RESID 17 (T): C 175.352 175.352 175.774 -0.422 RESID 17 (T): CA 60.392 60.392 60.402 -0.010 RESID 17 (T): CB 71.013 71.013 71.561 -0.548 RESID 17 (T): H 9.106 9.106 8.895 0.211 RESID 18 (S): HA 4.146 4.146 4.205 -0.059 RESID 18 (S): C 176.860 176.860 176.651 0.209 RESID 18 (S): CA 62.173 62.173 61.658 0.515 RESID 18 (S): CB 62.172 62.172 62.898 -0.725 RESID 19 (Y): N 121.561 121.561 123.023 -1.462 RESID 19 (Y): HA 4.340 4.340 4.076 0.264 RESID 19 (Y): C 176.860 176.860 177.200 -0.340 RESID 19 (Y): CA 60.736 60.736 61.516 -0.780 RESID 19 (Y): CB 38.557 38.557 38.222 0.335 RESID 19 (Y): H 8.145 8.145 8.332 -0.187 RESID 20 (Q): N 116.967 116.967 117.867 -0.900 RESID 20 (Q): HA 3.359 3.359 3.756 -0.397 RESID 20 (Q): C 177.344 177.344 178.272 -0.928 RESID 20 (Q): CA 59.633 59.633 58.823 0.810 RESID 20 (Q): CB 27.866 27.866 28.896 -1.030 RESID 20 (Q): H 7.545 7.545 7.719 -0.174 RESID 21 (L): N 115.751 115.751 119.426 -3.675 RESID 21 (L): HA 3.532 3.532 3.607 -0.075 RESID 21 (L): C 178.858 178.858 179.018 -0.160 RESID 21 (L): CA 57.774 57.774 57.474 0.300 RESID 21 (L): CB 41.660 41.660 41.239 0.421 RESID 21 (L): H 8.116 8.116 8.179 -0.063 RESID 22 (E): N 118.939 118.939 119.004 -0.065 RESID 22 (E): HA 3.876 3.876 3.937 -0.061 RESID 22 (E): C 179.617 179.617 179.042 0.575 RESID 22 (E): CA 59.244 59.244 59.608 -0.364 RESID 22 (E): CB 29.454 29.454 28.995 0.459 RESID 22 (E): H 8.108 8.108 7.653 0.455 RESID 23 (E): N 117.643 117.643 119.126 -1.483 RESID 23 (E): HA 3.699 3.699 4.035 -0.336 RESID 23 (E): C 179.328 179.328 178.991 0.337 RESID 23 (E): CA 58.616 58.616 58.212 0.404 RESID 23 (E): CB 29.191 29.191 29.211 -0.020 RESID 23 (E): H 7.631 7.631 7.338 0.293 RESID 24 (L): N 122.218 122.218 120.363 1.855 RESID 24 (L): HA 3.490 3.490 3.499 -0.009 RESID 24 (L): C 177.731 177.731 178.773 -1.042 RESID 24 (L): CA 58.732 58.732 58.150 0.582 RESID 24 (L): CB 38.207 38.207 40.511 -2.304 RESID 24 (L): H 7.995 7.995 8.073 -0.078 RESID 25 (E): N 118.406 118.406 117.912 0.494 RESID 25 (E): HA 4.278 4.278 4.219 0.059 RESID 25 (E): C 179.059 179.059 179.176 -0.117 RESID 25 (E): CA 58.612 58.612 59.561 -0.949 RESID 25 (E): CB 28.957 28.957 29.126 -0.169 RESID 25 (E): H 7.833 7.833 7.766 0.067 RESID 26 (K): N 118.033 118.033 119.643 -1.610 RESID 26 (K): HA 3.978 3.978 4.057 -0.079 RESID 26 (K): C 180.388 180.388 179.395 0.993 RESID 26 (K): CA 59.919 59.919 59.323 0.596 RESID 26 (K): CB 32.821 32.821 32.351 0.470 RESID 26 (K): H 7.795 7.795 7.388 0.407 RESID 27 (V): N 118.207 118.207 118.864 -0.657 RESID 27 (V): HA 3.853 3.853 3.732 0.121 RESID 27 (V): C 177.057 177.057 177.910 -0.853 RESID 27 (V): CA 66.944 66.944 65.888 1.056 RESID 27 (V): CB 31.034 31.034 31.258 -0.224 RESID 27 (V): H 7.316 7.316 7.735 -0.419 RESID 28 (F): N 122.791 122.791 121.522 1.269 RESID 28 (F): HA 4.744 4.744 4.789 -0.045 RESID 28 (F): C 175.721 175.721 177.146 -1.425 RESID 28 (F): CA 61.452 61.452 60.903 0.549 RESID 28 (F): CB 38.872 38.872 39.257 -0.385 RESID 28 (F): H 8.540 8.540 8.098 0.442 RESID 29 (Q): N 112.048 112.048 115.180 -3.132 RESID 29 (Q): HA 3.843 3.843 4.006 -0.163 RESID 29 (Q): C 177.467 177.467 177.174 0.293 RESID 29 (Q): CA 57.595 57.595 57.635 -0.040 RESID 29 (Q): CB 28.204 28.204 28.590 -0.386 RESID 29 (Q): H 8.129 8.129 8.088 0.041 RESID 30 (K): N 118.854 118.854 116.636 2.218 RESID 30 (K): HA 4.260 4.260 4.234 0.026 RESID 30 (K): C 176.920 176.920 176.965 -0.045 RESID 30 (K): CA 57.449 57.449 57.001 0.448 RESID 30 (K): CB 33.450 33.450 33.701 -0.251 RESID 30 (K): H 7.599 7.599 7.442 0.157 RESID 31 (T): N 115.210 115.210 113.694 1.516 RESID 31 (T): HA 4.279 4.279 4.063 0.216 RESID 31 (T): C 171.092 171.092 173.267 -2.175 RESID 31 (T): CA 59.113 59.113 60.595 -1.482 RESID 31 (T): CB 69.375 69.375 70.247 -0.872 RESID 31 (T): H 8.840 8.840 7.883 0.957 RESID 32 (H): N 123.048 123.048 126.225 -3.177 RESID 32 (H): HA 4.343 4.343 4.536 -0.193 RESID 32 (H): C 174.598 174.598 174.563 0.035 RESID 32 (H): CA 55.323 55.323 56.418 -1.095 RESID 32 (H): CB 30.975 30.975 29.473 1.502 RESID 32 (H): H 8.342 8.342 8.144 0.198 RESID 33 (Y): N 114.650 114.650 116.408 -1.758 RESID 33 (Y): HA 4.703 4.703 4.667 0.036 RESID 33 (Y): C 172.558 172.558 172.748 -0.190 RESID 33 (Y): CA 55.146 55.146 54.219 0.927 RESID 33 (Y): CB 38.868 38.868 38.033 0.835 RESID 33 (Y): H 8.109 8.109 7.179 0.930 RESID 34 (P): HA 4.273 4.273 4.427 -0.154 RESID 34 (P): C 177.097 177.097 176.777 0.320 RESID 34 (P): CA 62.413 62.413 62.723 -0.310 RESID 34 (P): CB 30.790 30.790 32.688 -1.898 RESID 35 (D): N 124.197 124.197 123.651 0.546 RESID 35 (D): HA 4.447 4.447 4.462 -0.015 RESID 35 (D): C 175.603 175.603 177.895 -2.292 RESID 35 (D): CA 52.685 52.685 55.098 -2.413 RESID 35 (D): CB 40.952 40.952 41.519 -0.567 RESID 35 (D): H 8.547 8.547 8.221 0.326 RESID 36 (V): N 118.006 118.006 120.432 -2.426 RESID 36 (V): HA 3.473 3.473 3.805 -0.332 RESID 36 (V): C 176.268 176.268 177.256 -0.988 RESID 36 (V): CA 66.404 66.404 65.797 0.607 RESID 36 (V): CB 31.419 31.419 32.087 -0.668 RESID 36 (V): H 8.281 8.281 8.365 -0.084 RESID 37 (Y): N 121.225 121.225 120.404 0.821 RESID 37 (Y): HA 4.305 4.305 4.404 -0.099 RESID 37 (Y): C 178.136 178.136 176.839 1.297 RESID 37 (Y): CA 60.808 60.808 60.944 -0.136 RESID 37 (Y): CB 37.392 37.392 37.599 -0.207 RESID 37 (Y): H 7.423 7.423 8.198 -0.775 RESID 38 (A): N 122.550 122.550 122.474 0.076 RESID 38 (A): HA 4.071 4.071 4.038 0.033 RESID 38 (A): C 182.258 182.258 179.806 2.452 RESID 38 (A): CA 54.885 54.885 54.919 -0.034 RESID 38 (A): CB 18.336 18.336 18.011 0.325 RESID 38 (A): H 8.376 8.376 8.525 -0.149 RESID 39 (R): N 117.400 117.400 118.207 -0.807 RESID 39 (R): HA 3.834 3.834 3.994 -0.160 RESID 39 (R): C 178.142 178.142 178.783 -0.641 RESID 39 (R): CA 60.991 60.991 59.541 1.450 RESID 39 (R): CB 31.335 31.335 30.069 1.266 RESID 39 (R): H 8.699 8.699 8.320 0.379 RESID 40 (E): N 121.231 121.231 119.684 1.547 RESID 40 (E): HA 3.943 3.943 3.962 -0.019 RESID 40 (E): C 179.598 179.598 178.850 0.748 RESID 40 (E): CA 59.805 59.805 59.133 0.672 RESID 40 (E): CB 29.508 29.508 28.815 0.693 RESID 40 (E): H 8.672 8.672 7.568 1.104 RESID 41 (Q): N 118.662 118.662 118.049 0.613 RESID 41 (Q): HA 3.958 3.958 3.914 0.044 RESID 41 (Q): C 178.675 178.675 178.465 0.210 RESID 41 (Q): CA 58.594 58.594 58.072 0.522 RESID 41 (Q): CB 28.396 28.396 28.234 0.162 RESID 41 (Q): H 8.264 8.264 7.769 0.495 RESID 42 (L): N 121.044 121.044 120.181 0.863 RESID 42 (L): HA 4.009 4.009 3.970 0.039 RESID 42 (L): C 179.727 179.727 178.634 1.093 RESID 42 (L): CA 57.600 57.600 57.142 0.458 RESID 42 (L): CB 42.752 42.752 41.473 1.279 RESID 42 (L): H 7.909 7.909 7.739 0.170 RESID 43 (A): N 124.342 124.342 121.396 2.946 RESID 43 (A): HA 3.697 3.697 4.115 -0.418 RESID 43 (A): C 179.056 179.056 178.911 0.145 RESID 43 (A): CA 55.561 55.561 54.693 0.868 RESID 43 (A): CB 17.186 17.186 18.756 -1.571 RESID 43 (A): H 8.647 8.647 8.169 0.478 RESID 44 (M): N 115.878 115.878 114.283 1.595 RESID 44 (M): HA 4.262 4.262 4.440 -0.178 RESID 44 (M): C 179.154 179.154 177.854 1.300 RESID 44 (M): CA 58.569 58.569 55.342 3.227 RESID 44 (M): CB 32.138 32.138 31.740 0.398 RESID 44 (M): H 7.926 7.926 7.694 0.232 RESID 45 (R): N 116.503 116.503 118.073 -1.570 RESID 45 (R): HA 4.402 4.402 4.459 -0.057 RESID 45 (R): C 177.591 177.591 177.629 -0.038 RESID 45 (R): CA 58.315 58.315 57.585 0.730 RESID 45 (R): CB 30.909 30.909 30.968 -0.059 RESID 45 (R): H 7.903 7.903 7.792 0.111 RESID 46 (T): N 105.711 105.711 108.267 -2.556 RESID 46 (T): HA 4.501 4.501 4.520 -0.019 RESID 46 (T): C 174.417 174.417 174.013 0.404 RESID 46 (T): CA 61.808 61.808 62.175 -0.367 RESID 46 (T): CB 70.714 70.714 70.596 0.118 RESID 46 (T): H 7.662 7.662 8.031 -0.369 RESID 47 (D): N 120.391 120.391 120.300 0.091 RESID 47 (D): HA 4.472 4.472 4.447 0.025 RESID 47 (D): C 174.537 174.537 174.903 -0.366 RESID 47 (D): CA 55.933 55.933 55.467 0.466 RESID 47 (D): CB 39.565 39.565 38.725 0.840 RESID 47 (D): H 7.922 7.922 8.068 -0.146 RESID 48 (L): N 118.406 118.406 118.215 0.191 RESID 48 (L): HA 4.891 4.891 4.724 0.167 RESID 48 (L): C 176.180 176.180 176.741 -0.561 RESID 48 (L): CA 52.943 52.943 53.236 -0.293 RESID 48 (L): CB 46.638 46.638 44.974 1.664 RESID 48 (L): H 8.072 8.072 7.518 0.554 RESID 49 (T): N 106.891 106.891 116.674 -9.783 RESID 49 (T): HA 4.597 4.597 4.372 0.225 RESID 49 (T): C 175.667 175.667 175.701 -0.034 RESID 49 (T): CA 59.573 59.573 62.302 -2.729 RESID 49 (T): CB 71.085 71.085 69.998 1.087 RESID 49 (T): H 7.071 7.071 8.366 -1.295 RESID 50 (E): N 124.013 124.013 125.920 -1.907 RESID 50 (E): HA 3.721 3.721 3.976 -0.255 RESID 50 (E): C 178.112 178.112 178.594 -0.482 RESID 50 (E): CA 60.982 60.982 60.454 0.528 RESID 50 (E): CB 28.654 28.654 29.006 -0.352 RESID 50 (E): H 9.271 9.271 9.082 0.189 RESID 51 (A): N 119.708 119.708 122.221 -2.513 RESID 51 (A): HA 4.108 4.108 4.406 -0.298 RESID 51 (A): C 180.493 180.493 179.883 0.610 RESID 51 (A): CA 55.200 55.200 54.832 0.368 RESID 51 (A): CB 18.397 18.397 18.500 -0.103 RESID 51 (A): H 8.377 8.377 8.392 -0.015 RESID 52 (R): N 117.740 117.740 119.281 -1.541 RESID 52 (R): HA 4.213 4.213 4.250 -0.037 RESID 52 (R): C 179.734 179.734 178.924 0.810 RESID 52 (R): CA 59.006 59.006 59.086 -0.079 RESID 52 (R): CB 30.626 30.626 30.145 0.481 RESID 52 (R): H 7.756 7.756 8.217 -0.461 RESID 53 (V): N 120.607 120.607 120.230 0.377 RESID 53 (V): HA 3.706 3.706 3.737 -0.031 RESID 53 (V): C 177.734 177.734 178.287 -0.553 RESID 53 (V): CA 67.350 67.350 67.007 0.343 RESID 53 (V): CB 31.900 31.900 31.692 0.208 RESID 53 (V): H 8.206 8.206 8.278 -0.072 RESID 54 (Q): N 119.441 119.441 118.660 0.781 RESID 54 (Q): HA 4.401 4.401 4.082 0.319 RESID 54 (Q): C 179.055 179.055 178.824 0.231 RESID 54 (Q): CA 60.036 60.036 59.302 0.734 RESID 54 (Q): CB 28.509 28.509 28.749 -0.240 RESID 54 (Q): H 8.747 8.747 7.827 0.920 RESID 55 (V): N 119.951 119.951 120.522 -0.571 RESID 55 (V): HA 3.783 3.783 4.056 -0.273 RESID 55 (V): C 177.751 177.751 178.039 -0.288 RESID 55 (V): CA 66.575 66.575 66.999 -0.424 RESID 55 (V): CB 32.017 32.017 31.566 0.451 RESID 55 (V): H 7.973 7.973 8.077 -0.104 RESID 56 (W): N 121.386 121.386 121.734 -0.348 RESID 56 (W): HA 4.075 4.075 4.282 -0.207 RESID 56 (W): C 179.849 179.849 178.179 1.670 RESID 56 (W): CA 63.249 63.249 61.804 1.444 RESID 56 (W): CB 28.266 28.266 29.390 -1.124 RESID 56 (W): H 8.351 8.351 7.807 0.544 RESID 57 (F): N 118.444 118.444 117.135 1.309 RESID 57 (F): HA 3.629 3.629 3.935 -0.306 RESID 57 (F): C 178.058 178.058 178.196 -0.138 RESID 57 (F): CA 63.831 63.831 62.543 1.288 RESID 57 (F): CB 39.161 39.161 38.843 0.318 RESID 57 (F): H 8.924 8.924 8.308 0.616 RESID 58 (Q): N 119.552 119.552 118.771 0.781 RESID 58 (Q): HA 3.958 3.958 3.946 0.012 RESID 58 (Q): C 179.475 179.475 178.451 1.024 RESID 58 (Q): CA 59.730 59.730 59.661 0.069 RESID 58 (Q): CB 28.108 28.108 28.656 -0.548 RESID 58 (Q): H 8.322 8.322 8.478 -0.156 RESID 59 (N): N 119.095 119.095 118.356 0.739 RESID 59 (N): HA 4.344 4.344 4.418 -0.074 RESID 59 (N): C 177.212 177.212 177.570 -0.358 RESID 59 (N): CA 55.536 55.536 55.968 -0.432 RESID 59 (N): CB 37.920 37.920 37.982 -0.062 RESID 59 (N): H 8.158 8.158 7.992 0.166 RESID 60 (R): N 124.480 124.480 120.684 3.796 RESID 60 (R): HA 3.383 3.383 3.666 -0.283 RESID 60 (R): C 179.622 179.622 178.219 1.403 RESID 60 (R): CA 56.532 56.532 57.603 -1.071 RESID 60 (R): CB 27.904 27.904 28.743 -0.839 RESID 60 (R): H 8.494 8.494 8.022 0.472 RESID 61 (R): N 118.870 118.870 118.646 0.224 RESID 61 (R): HA 3.946 3.946 4.175 -0.229 RESID 61 (R): C 178.392 178.392 178.528 -0.136 RESID 61 (R): CA 60.599 60.599 59.607 0.992 RESID 61 (R): CB 31.546 31.546 30.133 1.413 RESID 61 (R): H 8.310 8.310 8.165 0.145 RESID 62 (A): N 121.373 121.373 121.986 -0.613 RESID 62 (A): HA 4.163 4.163 4.196 -0.033 RESID 62 (A): C 179.899 179.899 179.029 0.870 RESID 62 (A): CA 55.109 55.109 54.756 0.353 RESID 62 (A): CB 17.754 17.754 18.575 -0.821 RESID 62 (A): H 7.382 7.382 7.843 -0.461 RESID 63 (K): N 118.540 118.540 116.595 1.945 RESID 63 (K): HA 3.986 3.986 4.177 -0.191 RESID 63 (K): C 178.259 178.259 177.820 0.439 RESID 63 (K): CA 58.727 58.727 57.507 1.220 RESID 63 (K): CB 32.634 32.634 32.271 0.363 RESID 63 (K): H 7.573 7.573 7.669 -0.096 RESID 64 (W): N 121.094 121.094 121.267 -0.173 RESID 64 (W): HA 4.436 4.436 4.448 -0.012 RESID 64 (W): C 177.662 177.662 176.635 1.027 RESID 64 (W): CA 60.130 60.130 58.964 1.166 RESID 64 (W): CB 29.138 29.138 30.097 -0.959 RESID 64 (W): H 8.032 8.032 7.488 0.544 RESID 65 (R): N 118.674 118.674 119.567 -0.893 RESID 65 (R): HA 3.783 3.783 4.184 -0.401 RESID 65 (R): C 177.342 177.342 176.237 1.105 RESID 65 (R): CA 58.290 58.290 55.844 2.446 RESID 65 (R): CB 30.580 30.580 29.265 1.315 RESID 65 (R): H 8.232 8.232 7.710 0.522 RESID 66 (K): N 118.567 118.567 120.613 -2.046 RESID 66 (K): HA 4.122 4.122 3.730 0.392 RESID 66 (K): C 177.060 177.060 177.631 -0.571 RESID 66 (K): CA 57.389 57.389 57.526 -0.137 RESID 66 (K): CB 32.659 32.659 32.017 0.642 RESID 66 (K): H 7.591 7.591 8.402 -0.811 RESID 67 (R): N 119.185 119.185 117.387 1.798 RESID 67 (R): HA 4.183 4.183 3.884 0.299 RESID 67 (R): C 176.830 176.830 175.774 1.056 RESID 67 (R): CA 56.879 56.879 57.605 -0.726 RESID 67 (R): CB 30.226 30.226 29.001 1.225 RESID 67 (R): H 7.722 7.722 8.779 -1.057 RESID 68 (E): N 120.614 120.614 118.788 1.826 RESID 68 (E): HA 4.087 4.087 3.888 0.199 RESID 68 (E): C 176.803 176.803 175.869 0.934 RESID 68 (E): CA 57.076 57.076 57.332 -0.256 RESID 68 (E): CB 30.099 30.099 29.156 0.943 RESID 68 (E): H 8.157 8.157 8.104 0.053 RESID 69 (R): N 120.012 120.012 120.343 -0.331 RESID 69 (R): C 176.270 176.270 176.735 -0.465 RESID 69 (R): CA 66.543 66.543 56.451 10.092 RESID 69 (R): CB 32.203 32.203 30.544 1.659 RESID 69 (R): H 7.974 7.974 8.642 -0.668 RESID 70 (F): HA 4.577 4.577 4.199 0.378 RESID 70 (F): CA 58.021 58.021 59.790 -1.769 RESID 70 (F): CB 39.295 39.295 38.375 0.920 N HA C CA CB H RESID 17 (T): -0.714 -0.142 -0.422 -0.010 -0.548 0.211 RESID 18 (S): ----- -0.059 0.209 0.515 -0.725 ----- RESID 19 (Y): -1.462 0.264 -0.340 -0.780 0.335 -0.187 RESID 20 (Q): -0.900 -0.397 -0.928 0.810 -1.030 -0.174 RESID 21 (L): -3.675 -0.075 -0.160 0.300 0.421 -0.063 RESID 22 (E): -0.065 -0.061 0.575 -0.364 0.459 0.455 RESID 23 (E): -1.483 -0.336 0.337 0.404 -0.020 0.293 RESID 24 (L): 1.855 -0.009 -1.042 0.582 -2.304 -0.078 RESID 25 (E): 0.494 0.059 -0.117 -0.949 -0.169 0.067 RESID 26 (K): -1.610 -0.079 0.993 0.596 0.470 0.407 RESID 27 (V): -0.657 0.121 -0.853 1.056 -0.224 -0.419 RESID 28 (F): 1.269 -0.045 -1.425 0.549 -0.385 0.442 RESID 29 (Q): -3.132 -0.163 0.293 -0.040 -0.386 0.041 RESID 30 (K): 2.218 0.026 -0.045 0.448 -0.251 0.157 RESID 31 (T): 1.516 0.216 -2.175 -1.482 -0.872 0.957 RESID 32 (H): -3.177 -0.193 0.035 -1.095 1.502 0.198 RESID 33 (Y): -1.758 0.036 -0.190 0.927 0.835 0.930 RESID 34 (P): ----- -0.154 0.320 -0.310 -1.898 ----- RESID 35 (D): 0.546 -0.015 -2.292 -2.413 -0.567 0.326 RESID 36 (V): -2.426 -0.332 -0.988 0.607 -0.668 -0.084 RESID 37 (Y): 0.821 -0.099 1.297 -0.136 -0.207 -0.775 RESID 38 (A): 0.076 0.033 2.452 -0.034 0.325 -0.149 RESID 39 (R): -0.807 -0.160 -0.641 1.450 1.266 0.379 RESID 40 (E): 1.547 -0.019 0.748 0.672 0.693 1.104 RESID 41 (Q): 0.613 0.044 0.210 0.522 0.162 0.495 RESID 42 (L): 0.863 0.039 1.093 0.458 1.279 0.170 RESID 43 (A): 2.946 -0.418 0.145 0.868 -1.571 0.478 RESID 44 (M): 1.595 -0.178 1.300 3.227 0.398 0.232 RESID 45 (R): -1.570 -0.057 -0.038 0.730 -0.059 0.111 RESID 46 (T): -2.556 -0.019 0.404 -0.367 0.118 -0.369 RESID 47 (D): 0.091 0.025 -0.366 0.466 0.840 -0.146 RESID 48 (L): 0.191 0.167 -0.561 -0.293 1.664 0.554 RESID 49 (T): -9.783 0.225 -0.034 -2.729 1.087 -1.295 RESID 50 (E): -1.907 -0.255 -0.482 0.528 -0.352 0.189 RESID 51 (A): -2.513 -0.298 0.610 0.368 -0.103 -0.015 RESID 52 (R): -1.541 -0.037 0.810 -0.079 0.481 -0.461 RESID 53 (V): 0.377 -0.031 -0.553 0.343 0.208 -0.072 RESID 54 (Q): 0.781 0.319 0.231 0.734 -0.240 0.920 RESID 55 (V): -0.571 -0.273 -0.288 -0.424 0.451 -0.104 RESID 56 (W): -0.348 -0.207 1.670 1.444 -1.124 0.544 RESID 57 (F): 1.309 -0.306 -0.138 1.288 0.318 0.616 RESID 58 (Q): 0.781 0.012 1.024 0.069 -0.548 -0.156 RESID 59 (N): 0.739 -0.074 -0.358 -0.432 -0.062 0.166 RESID 60 (R): 3.796 -0.283 1.403 -1.071 -0.839 0.472 RESID 61 (R): 0.224 -0.229 -0.136 0.992 1.413 0.145 RESID 62 (A): -0.613 -0.033 0.870 0.353 -0.821 -0.461 RESID 63 (K): 1.945 -0.191 0.439 1.220 0.363 -0.096 RESID 64 (W): -0.173 -0.012 1.027 1.166 -0.959 0.544 RESID 65 (R): -0.893 -0.401 1.105 2.446 1.315 0.522 RESID 66 (K): -2.046 0.392 -0.571 -0.137 0.642 -0.811 RESID 67 (R): 1.798 0.299 1.056 -0.726 1.225 -1.057 RESID 68 (E): 1.826 0.199 0.934 -0.256 0.943 0.053 RESID 69 (R): -0.331 ----- -0.465 10.092 1.659 -0.668 RESID 70 (F): ----- 0.378 ----- -1.769 0.920 ----- DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 51 Average Difference: 0.323 +/- 2.126 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 54 Average Difference: 0.058 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 54 Average Difference: -0.125 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.714 ppm Count: 55 Average Difference: -0.391 +/- 1.684 ppm DATA CS_STAT_INFO CB RMS: 0.881 ppm Count: 55 Average Difference: -0.080 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 52 Average Difference: -0.113 +/- 0.521 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 5.275 -0.275 RESID 16 (F): C 176.744 176.744 175.690 1.054 RESID 16 (F): CA 57.425 57.425 55.236 2.189 RESID 16 (F): CB 41.475 41.475 41.685 -0.210 RESID 16 (F): H 9.114 9.114 7.537 1.577 RESID 17 (T): N 113.394 113.394 115.477 -2.083 RESID 17 (T): HA 4.552 4.552 4.583 -0.031 RESID 17 (T): C 175.352 175.352 175.781 -0.429 RESID 17 (T): CA 60.392 60.392 61.174 -0.782 RESID 17 (T): CB 71.013 71.013 70.514 0.499 RESID 17 (T): H 9.106 9.106 8.937 0.169 RESID 18 (S): HA 4.146 4.146 4.236 -0.090 RESID 18 (S): C 176.860 176.860 176.360 0.500 RESID 18 (S): CA 62.173 62.173 62.311 -0.138 RESID 18 (S): CB 62.172 62.172 62.899 -0.727 RESID 19 (Y): N 121.561 121.561 122.842 -1.281 RESID 19 (Y): HA 4.340 4.340 4.128 0.212 RESID 19 (Y): C 176.860 176.860 177.014 -0.154 RESID 19 (Y): CA 60.736 60.736 61.348 -0.612 RESID 19 (Y): CB 38.557 38.557 38.183 0.374 RESID 19 (Y): H 8.145 8.145 7.976 0.169 RESID 20 (Q): N 116.967 116.967 118.559 -1.592 RESID 20 (Q): HA 3.359 3.359 3.659 -0.300 RESID 20 (Q): C 177.344 177.344 178.207 -0.863 RESID 20 (Q): CA 59.633 59.633 59.218 0.415 RESID 20 (Q): CB 27.866 27.866 28.753 -0.887 RESID 20 (Q): H 7.545 7.545 7.799 -0.254 RESID 21 (L): N 115.751 115.751 119.168 -3.417 RESID 21 (L): HA 3.532 3.532 3.482 0.050 RESID 21 (L): C 178.858 178.858 178.655 0.203 RESID 21 (L): CA 57.774 57.774 57.566 0.208 RESID 21 (L): CB 41.660 41.660 41.537 0.123 RESID 21 (L): H 8.116 8.116 8.214 -0.098 RESID 22 (E): N 118.939 118.939 119.779 -0.840 RESID 22 (E): HA 3.876 3.876 3.858 0.018 RESID 22 (E): C 179.617 179.617 178.741 0.876 RESID 22 (E): CA 59.244 59.244 59.729 -0.485 RESID 22 (E): CB 29.454 29.454 29.387 0.067 RESID 22 (E): H 8.108 8.108 7.640 0.468 RESID 23 (E): N 117.643 117.643 119.067 -1.424 RESID 23 (E): HA 3.699 3.699 3.868 -0.169 RESID 23 (E): C 179.328 179.328 179.202 0.126 RESID 23 (E): CA 58.616 58.616 58.918 -0.302 RESID 23 (E): CB 29.191 29.191 29.041 0.149 RESID 23 (E): H 7.631 7.631 7.663 -0.032 RESID 24 (L): N 122.218 122.218 119.715 2.503 RESID 24 (L): HA 3.490 3.490 3.599 -0.109 RESID 24 (L): C 177.731 177.731 178.977 -1.246 RESID 24 (L): CA 58.732 58.732 57.529 1.203 RESID 24 (L): CB 38.207 38.207 40.345 -2.138 RESID 24 (L): H 7.995 7.995 7.824 0.171 RESID 25 (E): N 118.406 118.406 118.672 -0.266 RESID 25 (E): HA 4.278 4.278 4.242 0.036 RESID 25 (E): C 179.059 179.059 179.230 -0.171 RESID 25 (E): CA 58.612 58.612 59.669 -1.057 RESID 25 (E): CB 28.957 28.957 29.262 -0.305 RESID 25 (E): H 7.833 7.833 7.708 0.125 RESID 26 (K): N 118.033 118.033 119.875 -1.842 RESID 26 (K): HA 3.978 3.978 4.042 -0.064 RESID 26 (K): C 180.388 180.388 179.341 1.047 RESID 26 (K): CA 59.919 59.919 59.526 0.393 RESID 26 (K): CB 32.821 32.821 32.419 0.403 RESID 26 (K): H 7.795 7.795 7.966 -0.171 RESID 27 (V): N 118.207 118.207 118.931 -0.724 RESID 27 (V): HA 3.853 3.853 3.639 0.214 RESID 27 (V): C 177.057 177.057 177.847 -0.790 RESID 27 (V): CA 66.944 66.944 66.026 0.918 RESID 27 (V): CB 31.034 31.034 31.742 -0.708 RESID 27 (V): H 7.316 7.316 7.680 -0.364 RESID 28 (F): N 122.791 122.791 120.977 1.814 RESID 28 (F): HA 4.744 4.744 4.718 0.026 RESID 28 (F): C 175.721 175.721 177.532 -1.811 RESID 28 (F): CA 61.452 61.452 60.729 0.723 RESID 28 (F): CB 38.872 38.872 39.645 -0.772 RESID 28 (F): H 8.540 8.540 7.948 0.592 RESID 29 (Q): N 112.048 112.048 117.828 -5.780 RESID 29 (Q): HA 3.843 3.843 3.954 -0.111 RESID 29 (Q): C 177.467 177.467 177.175 0.292 RESID 29 (Q): CA 57.595 57.595 57.744 -0.149 RESID 29 (Q): CB 28.204 28.204 28.320 -0.116 RESID 29 (Q): H 8.129 8.129 8.187 -0.058 RESID 30 (K): N 118.854 118.854 117.501 1.353 RESID 30 (K): HA 4.260 4.260 4.117 0.143 RESID 30 (K): C 176.920 176.920 177.155 -0.235 RESID 30 (K): CA 57.449 57.449 57.505 -0.056 RESID 30 (K): CB 33.450 33.450 33.380 0.070 RESID 30 (K): H 7.599 7.599 7.463 0.136 RESID 31 (T): N 115.210 115.210 113.677 1.533 RESID 31 (T): HA 4.279 4.279 4.211 0.068 RESID 31 (T): C 171.092 171.092 173.730 -2.638 RESID 31 (T): CA 59.113 59.113 60.397 -1.284 RESID 31 (T): CB 69.375 69.375 69.822 -0.447 RESID 31 (T): H 8.840 8.840 7.646 1.194 RESID 32 (H): N 123.048 123.048 126.138 -3.090 RESID 32 (H): HA 4.343 4.343 3.921 0.422 RESID 32 (H): C 174.598 174.598 174.517 0.081 RESID 32 (H): CA 55.323 55.323 56.307 -0.984 RESID 32 (H): CB 30.975 30.975 29.072 1.903 RESID 32 (H): H 8.342 8.342 8.317 0.025 RESID 33 (Y): N 114.650 114.650 114.833 -0.183 RESID 33 (Y): HA 4.703 4.703 4.904 -0.201 RESID 33 (Y): C 172.558 172.558 173.403 -0.845 RESID 33 (Y): CA 55.146 55.146 53.811 1.335 RESID 33 (Y): CB 38.868 38.868 38.011 0.857 RESID 33 (Y): H 8.109 8.109 7.090 1.019 RESID 34 (P): HA 4.273 4.273 4.316 -0.043 RESID 34 (P): C 177.097 177.097 176.194 0.903 RESID 34 (P): CA 62.413 62.413 62.543 -0.130 RESID 34 (P): CB 30.790 30.790 32.218 -1.428 RESID 35 (D): N 124.197 124.197 122.864 1.333 RESID 35 (D): HA 4.447 4.447 4.470 -0.023 RESID 35 (D): C 175.603 175.603 177.611 -2.008 RESID 35 (D): CA 52.685 52.685 53.294 -0.608 RESID 35 (D): CB 40.952 40.952 41.043 -0.091 RESID 35 (D): H 8.547 8.547 8.146 0.401 RESID 36 (V): N 118.006 118.006 119.492 -1.486 RESID 36 (V): HA 3.473 3.473 3.763 -0.290 RESID 36 (V): C 176.268 176.268 177.053 -0.785 RESID 36 (V): CA 66.404 66.404 65.556 0.848 RESID 36 (V): CB 31.419 31.419 31.771 -0.352 RESID 36 (V): H 8.281 8.281 8.342 -0.061 RESID 37 (Y): N 121.225 121.225 119.713 1.512 RESID 37 (Y): HA 4.305 4.305 4.210 0.095 RESID 37 (Y): C 178.136 178.136 176.822 1.314 RESID 37 (Y): CA 60.808 60.808 61.181 -0.373 RESID 37 (Y): CB 37.392 37.392 37.923 -0.531 RESID 37 (Y): H 7.423 7.423 8.277 -0.854 RESID 38 (A): N 122.550 122.550 121.333 1.217 RESID 38 (A): HA 4.071 4.071 3.891 0.180 RESID 38 (A): C 182.258 182.258 179.755 2.503 RESID 38 (A): CA 54.885 54.885 54.913 -0.028 RESID 38 (A): CB 18.336 18.336 18.194 0.142 RESID 38 (A): H 8.376 8.376 7.854 0.522 RESID 39 (R): N 117.400 117.400 116.877 0.523 RESID 39 (R): HA 3.834 3.834 4.140 -0.306 RESID 39 (R): C 178.142 178.142 178.845 -0.703 RESID 39 (R): CA 60.991 60.991 58.743 2.248 RESID 39 (R): CB 31.335 31.335 30.152 1.183 RESID 39 (R): H 8.699 8.699 7.562 1.137 RESID 40 (E): N 121.231 121.231 120.929 0.302 RESID 40 (E): HA 3.943 3.943 4.039 -0.096 RESID 40 (E): C 179.598 179.598 178.979 0.619 RESID 40 (E): CA 59.805 59.805 59.291 0.514 RESID 40 (E): CB 29.508 29.508 29.005 0.503 RESID 40 (E): H 8.672 8.672 8.126 0.546 RESID 41 (Q): N 118.662 118.662 118.247 0.415 RESID 41 (Q): HA 3.958 3.958 3.914 0.044 RESID 41 (Q): C 178.675 178.675 178.628 0.047 RESID 41 (Q): CA 58.594 58.594 58.272 0.322 RESID 41 (Q): CB 28.396 28.396 28.421 -0.025 RESID 41 (Q): H 8.264 8.264 7.514 0.750 RESID 42 (L): N 121.044 121.044 120.944 0.100 RESID 42 (L): HA 4.009 4.009 4.047 -0.038 RESID 42 (L): C 179.727 179.727 178.142 1.585 RESID 42 (L): CA 57.600 57.600 57.497 0.103 RESID 42 (L): CB 42.752 42.752 41.632 1.120 RESID 42 (L): H 7.909 7.909 7.445 0.464 RESID 43 (A): N 124.342 124.342 121.376 2.966 RESID 43 (A): HA 3.697 3.697 4.173 -0.476 RESID 43 (A): C 179.056 179.056 180.041 -0.985 RESID 43 (A): CA 55.561 55.561 54.541 1.020 RESID 43 (A): CB 17.186 17.186 18.604 -1.418 RESID 43 (A): H 8.647 8.647 7.855 0.792 RESID 44 (M): N 115.878 115.878 116.471 -0.593 RESID 44 (M): HA 4.262 4.262 4.227 0.035 RESID 44 (M): C 179.154 179.154 178.420 0.734 RESID 44 (M): CA 58.569 58.569 57.305 1.264 RESID 44 (M): CB 32.138 32.138 31.659 0.479 RESID 44 (M): H 7.926 7.926 7.622 0.304 RESID 45 (R): N 116.503 116.503 117.066 -0.563 RESID 45 (R): HA 4.402 4.402 4.231 0.171 RESID 45 (R): C 177.591 177.591 178.577 -0.986 RESID 45 (R): CA 58.315 58.315 58.413 -0.097 RESID 45 (R): CB 30.909 30.909 30.604 0.305 RESID 45 (R): H 7.903 7.903 7.660 0.243 RESID 46 (T): N 105.711 105.711 108.543 -2.832 RESID 46 (T): HA 4.501 4.501 4.412 0.089 RESID 46 (T): C 174.417 174.417 174.932 -0.515 RESID 46 (T): CA 61.808 61.808 63.597 -1.789 RESID 46 (T): CB 70.714 70.714 69.692 1.022 RESID 46 (T): H 7.662 7.662 8.018 -0.356 RESID 47 (D): N 120.391 120.391 118.319 2.072 RESID 47 (D): HA 4.472 4.472 4.361 0.111 RESID 47 (D): C 174.537 174.537 175.199 -0.662 RESID 47 (D): CA 55.933 55.933 55.448 0.485 RESID 47 (D): CB 39.565 39.565 39.157 0.408 RESID 47 (D): H 7.922 7.922 8.110 -0.188 RESID 48 (L): N 118.406 118.406 119.480 -1.074 RESID 48 (L): HA 4.891 4.891 4.495 0.396 RESID 48 (L): C 176.180 176.180 177.096 -0.916 RESID 48 (L): CA 52.943 52.943 54.511 -1.568 RESID 48 (L): CB 46.638 46.638 43.005 3.632 RESID 48 (L): H 8.072 8.072 7.501 0.571 RESID 49 (T): N 106.891 106.891 115.299 -8.408 RESID 49 (T): HA 4.597 4.597 4.414 0.183 RESID 49 (T): C 175.667 175.667 175.677 -0.010 RESID 49 (T): CA 59.573 59.573 61.963 -2.390 RESID 49 (T): CB 71.085 71.085 69.863 1.222 RESID 49 (T): H 7.071 7.071 8.144 -1.073 RESID 50 (E): N 124.013 124.013 126.344 -2.331 RESID 50 (E): HA 3.721 3.721 3.929 -0.208 RESID 50 (E): C 178.112 178.112 178.274 -0.162 RESID 50 (E): CA 60.982 60.982 60.214 0.768 RESID 50 (E): CB 28.654 28.654 29.776 -1.122 RESID 50 (E): H 9.271 9.271 9.092 0.179 RESID 51 (A): N 119.708 119.708 121.450 -1.742 RESID 51 (A): HA 4.108 4.108 4.229 -0.121 RESID 51 (A): C 180.493 180.493 180.181 0.312 RESID 51 (A): CA 55.200 55.200 55.035 0.165 RESID 51 (A): CB 18.397 18.397 18.153 0.244 RESID 51 (A): H 8.377 8.377 8.482 -0.105 RESID 52 (R): N 117.740 117.740 119.067 -1.327 RESID 52 (R): HA 4.213 4.213 4.327 -0.114 RESID 52 (R): C 179.734 179.734 179.215 0.519 RESID 52 (R): CA 59.006 59.006 58.597 0.409 RESID 52 (R): CB 30.626 30.626 29.810 0.816 RESID 52 (R): H 7.756 7.756 7.764 -0.008 RESID 53 (V): N 120.607 120.607 120.472 0.135 RESID 53 (V): HA 3.706 3.706 3.734 -0.028 RESID 53 (V): C 177.734 177.734 177.986 -0.252 RESID 53 (V): CA 67.350 67.350 66.471 0.879 RESID 53 (V): CB 31.900 31.900 31.327 0.573 RESID 53 (V): H 8.206 8.206 8.144 0.062 RESID 54 (Q): N 119.441 119.441 119.774 -0.333 RESID 54 (Q): HA 4.401 4.401 4.205 0.196 RESID 54 (Q): C 179.055 179.055 178.879 0.176 RESID 54 (Q): CA 60.036 60.036 59.576 0.460 RESID 54 (Q): CB 28.509 28.509 28.920 -0.411 RESID 54 (Q): H 8.747 8.747 8.321 0.426 RESID 55 (V): N 119.951 119.951 119.242 0.709 RESID 55 (V): HA 3.783 3.783 3.800 -0.017 RESID 55 (V): C 177.751 177.751 177.559 0.192 RESID 55 (V): CA 66.575 66.575 66.882 -0.307 RESID 55 (V): CB 32.017 32.017 31.446 0.571 RESID 55 (V): H 7.973 7.973 8.232 -0.259 RESID 56 (W): N 121.386 121.386 121.885 -0.499 RESID 56 (W): HA 4.075 4.075 4.090 -0.015 RESID 56 (W): C 179.849 179.849 178.036 1.813 RESID 56 (W): CA 63.249 63.249 61.440 1.809 RESID 56 (W): CB 28.266 28.266 29.267 -1.001 RESID 56 (W): H 8.351 8.351 7.586 0.765 RESID 57 (F): N 118.444 118.444 117.434 1.010 RESID 57 (F): HA 3.629 3.629 3.992 -0.363 RESID 57 (F): C 178.058 178.058 178.226 -0.168 RESID 57 (F): CA 63.831 63.831 62.352 1.479 RESID 57 (F): CB 39.161 39.161 38.846 0.315 RESID 57 (F): H 8.924 8.924 7.996 0.928 RESID 58 (Q): N 119.552 119.552 117.016 2.536 RESID 58 (Q): HA 3.958 3.958 4.036 -0.078 RESID 58 (Q): C 179.475 179.475 178.530 0.945 RESID 58 (Q): CA 59.730 59.730 58.439 1.291 RESID 58 (Q): CB 28.108 28.108 28.155 -0.047 RESID 58 (Q): H 8.322 8.322 8.329 -0.007 RESID 59 (N): N 119.095 119.095 118.999 0.096 RESID 59 (N): HA 4.344 4.344 4.413 -0.069 RESID 59 (N): C 177.212 177.212 177.518 -0.306 RESID 59 (N): CA 55.536 55.536 55.798 -0.262 RESID 59 (N): CB 37.920 37.920 38.451 -0.531 RESID 59 (N): H 8.158 8.158 8.302 -0.144 RESID 60 (R): N 124.480 124.480 120.370 4.110 RESID 60 (R): HA 3.383 3.383 3.683 -0.300 RESID 60 (R): C 179.622 179.622 178.842 0.780 RESID 60 (R): CA 56.532 56.532 58.456 -1.924 RESID 60 (R): CB 27.904 27.904 29.304 -1.400 RESID 60 (R): H 8.494 8.494 7.690 0.804 RESID 61 (R): N 118.870 118.870 119.242 -0.372 RESID 61 (R): HA 3.946 3.946 4.334 -0.388 RESID 61 (R): C 178.392 178.392 178.571 -0.179 RESID 61 (R): CA 60.599 60.599 59.358 1.241 RESID 61 (R): CB 31.546 31.546 30.196 1.350 RESID 61 (R): H 8.310 8.310 8.281 0.029 RESID 62 (A): N 121.373 121.373 122.149 -0.776 RESID 62 (A): HA 4.163 4.163 4.059 0.104 RESID 62 (A): C 179.899 179.899 179.169 0.730 RESID 62 (A): CA 55.109 55.109 55.509 -0.400 RESID 62 (A): CB 17.754 17.754 18.252 -0.498 RESID 62 (A): H 7.382 7.382 7.956 -0.574 RESID 63 (K): N 118.540 118.540 118.276 0.264 RESID 63 (K): HA 3.986 3.986 4.115 -0.129 RESID 63 (K): C 178.259 178.259 178.775 -0.516 RESID 63 (K): CA 58.727 58.727 58.328 0.400 RESID 63 (K): CB 32.634 32.634 32.370 0.264 RESID 63 (K): H 7.573 7.573 7.592 -0.019 RESID 64 (W): N 121.094 121.094 120.491 0.603 RESID 64 (W): HA 4.436 4.436 4.377 0.059 RESID 64 (W): C 177.662 177.662 177.911 -0.249 RESID 64 (W): CA 60.130 60.130 60.313 -0.183 RESID 64 (W): CB 29.138 29.138 29.714 -0.576 RESID 64 (W): H 8.032 8.032 7.899 0.133 RESID 65 (R): N 118.674 118.674 117.365 1.309 RESID 65 (R): HA 3.783 3.783 4.092 -0.309 RESID 65 (R): C 177.342 177.342 176.400 0.942 RESID 65 (R): CA 58.290 58.290 57.802 0.488 RESID 65 (R): CB 30.580 30.580 31.042 -0.462 RESID 65 (R): H 8.232 8.232 8.044 0.188 RESID 66 (K): N 118.567 118.567 117.823 0.744 RESID 66 (K): HA 4.122 4.122 4.403 -0.281 RESID 66 (K): C 177.060 177.060 175.050 2.010 RESID 66 (K): CA 57.389 57.389 56.353 1.036 RESID 66 (K): CB 32.659 32.659 33.668 -1.009 RESID 66 (K): H 7.591 7.591 7.847 -0.256 RESID 67 (R): N 119.185 119.185 125.005 -5.820 RESID 67 (R): HA 4.183 4.183 4.408 -0.225 RESID 67 (R): C 176.830 176.830 176.230 0.600 RESID 67 (R): CA 56.879 56.879 56.586 0.293 RESID 67 (R): CB 30.226 30.226 31.307 -1.081 RESID 67 (R): H 7.722 7.722 8.561 -0.839 RESID 68 (E): N 120.614 120.614 120.579 0.035 RESID 68 (E): HA 4.087 4.087 4.299 -0.212 RESID 68 (E): C 176.803 176.803 175.659 1.144 RESID 68 (E): CA 57.076 57.076 56.555 0.521 RESID 68 (E): CB 30.099 30.099 30.044 0.055 RESID 68 (E): H 8.157 8.157 8.289 -0.132 RESID 69 (R): N 120.012 120.012 125.728 -5.716 RESID 69 (R): C 176.270 176.270 174.994 1.276 RESID 69 (R): CA 66.543 66.543 55.777 10.766 RESID 69 (R): CB 32.203 32.203 31.662 0.541 RESID 69 (R): H 7.974 7.974 8.690 -0.716 RESID 70 (F): HA 4.577 4.577 4.859 -0.282 RESID 70 (F): CA 58.021 58.021 56.882 1.139 RESID 70 (F): CB 39.295 39.295 39.571 -0.276 N HA C CA CB H RESID 17 (T): -2.083 -0.031 -0.429 -0.782 0.499 0.169 RESID 18 (S): ----- -0.090 0.500 -0.138 -0.727 ----- RESID 19 (Y): -1.281 0.212 -0.154 -0.612 0.374 0.169 RESID 20 (Q): -1.592 -0.300 -0.863 0.415 -0.887 -0.254 RESID 21 (L): -3.417 0.050 0.203 0.208 0.123 -0.098 RESID 22 (E): -0.840 0.018 0.876 -0.485 0.067 0.468 RESID 23 (E): -1.424 -0.169 0.126 -0.302 0.149 -0.032 RESID 24 (L): 2.503 -0.109 -1.246 1.203 -2.138 0.171 RESID 25 (E): -0.266 0.036 -0.171 -1.057 -0.305 0.125 RESID 26 (K): -1.842 -0.064 1.047 0.393 0.403 -0.171 RESID 27 (V): -0.724 0.214 -0.790 0.918 -0.708 -0.364 RESID 28 (F): 1.814 0.026 -1.811 0.723 -0.772 0.592 RESID 29 (Q): -5.780 -0.111 0.292 -0.149 -0.116 -0.058 RESID 30 (K): 1.353 0.143 -0.235 -0.056 0.070 0.136 RESID 31 (T): 1.533 0.068 -2.638 -1.284 -0.447 1.194 RESID 32 (H): -3.090 0.422 0.081 -0.984 1.903 0.025 RESID 33 (Y): -0.183 -0.201 -0.845 1.335 0.857 1.019 RESID 34 (P): ----- -0.043 0.903 -0.130 -1.428 ----- RESID 35 (D): 1.333 -0.023 -2.008 -0.608 -0.091 0.401 RESID 36 (V): -1.486 -0.290 -0.785 0.848 -0.352 -0.061 RESID 37 (Y): 1.512 0.095 1.314 -0.373 -0.531 -0.854 RESID 38 (A): 1.217 0.180 2.503 -0.028 0.142 0.522 RESID 39 (R): 0.523 -0.306 -0.703 2.248 1.183 1.137 RESID 40 (E): 0.302 -0.096 0.619 0.514 0.503 0.546 RESID 41 (Q): 0.415 0.044 0.047 0.322 -0.025 0.750 RESID 42 (L): 0.100 -0.038 1.585 0.103 1.120 0.464 RESID 43 (A): 2.966 -0.476 -0.985 1.020 -1.418 0.792 RESID 44 (M): -0.593 0.035 0.734 1.264 0.479 0.304 RESID 45 (R): -0.563 0.171 -0.986 -0.097 0.305 0.243 RESID 46 (T): -2.832 0.089 -0.515 -1.789 1.022 -0.356 RESID 47 (D): 2.072 0.111 -0.662 0.485 0.408 -0.188 RESID 48 (L): -1.074 0.396 -0.916 -1.568 3.632 0.571 RESID 49 (T): -8.408 0.183 -0.010 -2.390 1.222 -1.073 RESID 50 (E): -2.331 -0.208 -0.162 0.768 -1.122 0.179 RESID 51 (A): -1.742 -0.121 0.312 0.165 0.244 -0.105 RESID 52 (R): -1.327 -0.114 0.519 0.409 0.816 -0.008 RESID 53 (V): 0.135 -0.028 -0.252 0.879 0.573 0.062 RESID 54 (Q): -0.333 0.196 0.176 0.460 -0.411 0.426 RESID 55 (V): 0.709 -0.017 0.192 -0.307 0.571 -0.259 RESID 56 (W): -0.499 -0.015 1.813 1.809 -1.001 0.765 RESID 57 (F): 1.010 -0.363 -0.168 1.479 0.315 0.928 RESID 58 (Q): 2.536 -0.078 0.945 1.291 -0.047 -0.007 RESID 59 (N): 0.096 -0.069 -0.306 -0.262 -0.531 -0.144 RESID 60 (R): 4.110 -0.300 0.780 -1.924 -1.400 0.804 RESID 61 (R): -0.372 -0.388 -0.179 1.241 1.350 0.029 RESID 62 (A): -0.776 0.104 0.730 -0.400 -0.498 -0.574 RESID 63 (K): 0.264 -0.129 -0.516 0.400 0.264 -0.019 RESID 64 (W): 0.603 0.059 -0.249 -0.183 -0.576 0.133 RESID 65 (R): 1.309 -0.309 0.942 0.488 -0.462 0.188 RESID 66 (K): 0.744 -0.281 2.010 1.036 -1.009 -0.256 RESID 67 (R): -5.820 -0.225 0.600 0.293 -1.081 -0.839 RESID 68 (E): 0.035 -0.212 1.144 0.521 0.055 -0.132 RESID 69 (R): -5.716 ----- 1.276 10.766 0.541 -0.716 RESID 70 (F): ----- -0.282 ----- 1.139 -0.276 ----- DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 51 Average Difference: 0.533 +/- 2.352 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 54 Average Difference: 0.054 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 54 Average Difference: -0.088 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.755 ppm Count: 55 Average Difference: -0.389 +/- 1.727 ppm DATA CS_STAT_INFO CB RMS: 0.927 ppm Count: 55 Average Difference: -0.011 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 52 Average Difference: -0.160 +/- 0.535 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 4.230 0.770 RESID 16 (F): C 176.744 176.744 174.930 1.814 RESID 16 (F): CA 57.425 57.425 59.395 -1.970 RESID 16 (F): CB 41.475 41.475 37.886 3.589 RESID 16 (F): H 9.114 9.114 8.096 1.018 RESID 17 (T): N 113.394 113.394 113.695 -0.301 RESID 17 (T): HA 4.552 4.552 4.774 -0.222 RESID 17 (T): C 175.352 175.352 174.963 0.389 RESID 17 (T): CA 60.392 60.392 60.854 -0.462 RESID 17 (T): CB 71.013 71.013 70.990 0.023 RESID 17 (T): H 9.106 9.106 8.419 0.687 RESID 18 (S): HA 4.146 4.146 4.167 -0.021 RESID 18 (S): C 176.860 176.860 176.020 0.840 RESID 18 (S): CA 62.173 62.173 62.560 -0.388 RESID 18 (S): CB 62.172 62.172 62.961 -0.789 RESID 19 (Y): N 121.561 121.561 122.281 -0.720 RESID 19 (Y): HA 4.340 4.340 4.182 0.158 RESID 19 (Y): C 176.860 176.860 177.373 -0.513 RESID 19 (Y): CA 60.736 60.736 61.511 -0.775 RESID 19 (Y): CB 38.557 38.557 38.211 0.346 RESID 19 (Y): H 8.145 8.145 8.753 -0.608 RESID 20 (Q): N 116.967 116.967 118.401 -1.434 RESID 20 (Q): HA 3.359 3.359 3.737 -0.378 RESID 20 (Q): C 177.344 177.344 178.106 -0.762 RESID 20 (Q): CA 59.633 59.633 59.246 0.387 RESID 20 (Q): CB 27.866 27.866 28.327 -0.461 RESID 20 (Q): H 7.545 7.545 7.907 -0.362 RESID 21 (L): N 115.751 115.751 119.661 -3.910 RESID 21 (L): HA 3.532 3.532 3.547 -0.015 RESID 21 (L): C 178.858 178.858 179.137 -0.279 RESID 21 (L): CA 57.774 57.774 57.662 0.112 RESID 21 (L): CB 41.660 41.660 41.553 0.107 RESID 21 (L): H 8.116 8.116 8.313 -0.197 RESID 22 (E): N 118.939 118.939 118.318 0.621 RESID 22 (E): HA 3.876 3.876 3.887 -0.011 RESID 22 (E): C 179.617 179.617 179.152 0.465 RESID 22 (E): CA 59.244 59.244 59.119 0.125 RESID 22 (E): CB 29.454 29.454 28.786 0.668 RESID 22 (E): H 8.108 8.108 7.731 0.378 RESID 23 (E): N 117.643 117.643 119.444 -1.801 RESID 23 (E): HA 3.699 3.699 3.862 -0.163 RESID 23 (E): C 179.328 179.328 179.128 0.200 RESID 23 (E): CA 58.616 58.616 58.840 -0.224 RESID 23 (E): CB 29.191 29.191 29.116 0.075 RESID 23 (E): H 7.631 7.631 7.588 0.043 RESID 24 (L): N 122.218 122.218 119.495 2.723 RESID 24 (L): HA 3.490 3.490 3.760 -0.270 RESID 24 (L): C 177.731 177.731 178.760 -1.029 RESID 24 (L): CA 58.732 58.732 57.506 1.226 RESID 24 (L): CB 38.207 38.207 40.469 -2.262 RESID 24 (L): H 7.995 7.995 7.843 0.152 RESID 25 (E): N 118.406 118.406 119.611 -1.205 RESID 25 (E): HA 4.278 4.278 4.131 0.147 RESID 25 (E): C 179.059 179.059 179.128 -0.069 RESID 25 (E): CA 58.612 58.612 59.722 -1.110 RESID 25 (E): CB 28.957 28.957 29.400 -0.443 RESID 25 (E): H 7.833 7.833 7.643 0.190 RESID 26 (K): N 118.033 118.033 119.213 -1.180 RESID 26 (K): HA 3.978 3.978 4.094 -0.116 RESID 26 (K): C 180.388 180.388 179.441 0.947 RESID 26 (K): CA 59.919 59.919 58.871 1.048 RESID 26 (K): CB 32.821 32.821 32.242 0.579 RESID 26 (K): H 7.795 7.795 7.784 0.011 RESID 27 (V): N 118.207 118.207 119.790 -1.583 RESID 27 (V): HA 3.853 3.853 3.710 0.143 RESID 27 (V): C 177.057 177.057 177.693 -0.636 RESID 27 (V): CA 66.944 66.944 66.224 0.720 RESID 27 (V): CB 31.034 31.034 31.778 -0.744 RESID 27 (V): H 7.316 7.316 7.716 -0.400 RESID 28 (F): N 122.791 122.791 120.486 2.305 RESID 28 (F): HA 4.744 4.744 4.579 0.165 RESID 28 (F): C 175.721 175.721 176.439 -0.718 RESID 28 (F): CA 61.452 61.452 60.279 1.173 RESID 28 (F): CB 38.872 38.872 39.197 -0.325 RESID 28 (F): H 8.540 8.540 7.911 0.629 RESID 29 (Q): N 112.048 112.048 117.045 -4.997 RESID 29 (Q): HA 3.843 3.843 4.006 -0.163 RESID 29 (Q): C 177.467 177.467 177.446 0.021 RESID 29 (Q): CA 57.595 57.595 57.502 0.093 RESID 29 (Q): CB 28.204 28.204 28.497 -0.293 RESID 29 (Q): H 8.129 8.129 7.697 0.432 RESID 30 (K): N 118.854 118.854 119.083 -0.229 RESID 30 (K): HA 4.260 4.260 4.182 0.078 RESID 30 (K): C 176.920 176.920 177.244 -0.324 RESID 30 (K): CA 57.449 57.449 58.164 -0.715 RESID 30 (K): CB 33.450 33.450 33.415 0.035 RESID 30 (K): H 7.599 7.599 7.779 -0.180 RESID 31 (T): N 115.210 115.210 112.318 2.892 RESID 31 (T): HA 4.279 4.279 4.528 -0.249 RESID 31 (T): C 171.092 171.092 173.894 -2.802 RESID 31 (T): CA 59.113 59.113 60.304 -1.191 RESID 31 (T): CB 69.375 69.375 70.210 -0.835 RESID 31 (T): H 8.840 8.840 8.120 0.720 RESID 32 (H): N 123.048 123.048 125.607 -2.559 RESID 32 (H): HA 4.343 4.343 4.388 -0.045 RESID 32 (H): C 174.598 174.598 175.122 -0.524 RESID 32 (H): CA 55.323 55.323 57.056 -1.732 RESID 32 (H): CB 30.975 30.975 29.943 1.032 RESID 32 (H): H 8.342 8.342 8.881 -0.539 RESID 33 (Y): N 114.650 114.650 119.995 -5.345 RESID 33 (Y): HA 4.703 4.703 4.795 -0.092 RESID 33 (Y): C 172.558 172.558 173.802 -1.244 RESID 33 (Y): CA 55.146 55.146 54.911 0.235 RESID 33 (Y): CB 38.868 38.868 39.279 -0.411 RESID 33 (Y): H 8.109 8.109 7.615 0.494 RESID 34 (P): HA 4.273 4.273 4.514 -0.241 RESID 34 (P): C 177.097 177.097 176.371 0.726 RESID 34 (P): CA 62.413 62.413 62.829 -0.416 RESID 34 (P): CB 30.790 30.790 32.389 -1.599 RESID 35 (D): N 124.197 124.197 124.695 -0.498 RESID 35 (D): HA 4.447 4.447 4.469 -0.022 RESID 35 (D): C 175.603 175.603 178.000 -2.397 RESID 35 (D): CA 52.685 52.685 55.009 -2.324 RESID 35 (D): CB 40.952 40.952 42.340 -1.388 RESID 35 (D): H 8.547 8.547 8.550 -0.003 RESID 36 (V): N 118.006 118.006 122.450 -4.444 RESID 36 (V): HA 3.473 3.473 3.713 -0.240 RESID 36 (V): C 176.268 176.268 177.685 -1.417 RESID 36 (V): CA 66.404 66.404 66.541 -0.137 RESID 36 (V): CB 31.419 31.419 31.856 -0.437 RESID 36 (V): H 8.281 8.281 8.560 -0.279 RESID 37 (Y): N 121.225 121.225 120.677 0.548 RESID 37 (Y): HA 4.305 4.305 4.256 0.049 RESID 37 (Y): C 178.136 178.136 177.306 0.830 RESID 37 (Y): CA 60.808 60.808 61.787 -0.979 RESID 37 (Y): CB 37.392 37.392 37.401 -0.009 RESID 37 (Y): H 7.423 7.423 8.326 -0.903 RESID 38 (A): N 122.550 122.550 121.198 1.352 RESID 38 (A): HA 4.071 4.071 4.061 0.010 RESID 38 (A): C 182.258 182.258 179.934 2.324 RESID 38 (A): CA 54.885 54.885 55.070 -0.185 RESID 38 (A): CB 18.336 18.336 17.999 0.337 RESID 38 (A): H 8.376 8.376 8.504 -0.128 RESID 39 (R): N 117.400 117.400 118.260 -0.860 RESID 39 (R): HA 3.834 3.834 3.886 -0.052 RESID 39 (R): C 178.142 178.142 179.018 -0.876 RESID 39 (R): CA 60.991 60.991 59.519 1.472 RESID 39 (R): CB 31.335 31.335 30.022 1.313 RESID 39 (R): H 8.699 8.699 8.163 0.536 RESID 40 (E): N 121.231 121.231 119.641 1.590 RESID 40 (E): HA 3.943 3.943 3.975 -0.032 RESID 40 (E): C 179.598 179.598 178.856 0.742 RESID 40 (E): CA 59.805 59.805 59.106 0.699 RESID 40 (E): CB 29.508 29.508 29.002 0.506 RESID 40 (E): H 8.672 8.672 7.868 0.804 RESID 41 (Q): N 118.662 118.662 118.510 0.152 RESID 41 (Q): HA 3.958 3.958 3.943 0.015 RESID 41 (Q): C 178.675 178.675 178.723 -0.048 RESID 41 (Q): CA 58.594 58.594 58.279 0.315 RESID 41 (Q): CB 28.396 28.396 28.339 0.057 RESID 41 (Q): H 8.264 8.264 7.745 0.519 RESID 42 (L): N 121.044 121.044 120.604 0.440 RESID 42 (L): HA 4.009 4.009 4.014 -0.005 RESID 42 (L): C 179.727 179.727 178.525 1.202 RESID 42 (L): CA 57.600 57.600 57.263 0.337 RESID 42 (L): CB 42.752 42.752 41.388 1.364 RESID 42 (L): H 7.909 7.909 7.852 0.057 RESID 43 (A): N 124.342 124.342 122.252 2.090 RESID 43 (A): HA 3.697 3.697 4.062 -0.365 RESID 43 (A): C 179.056 179.056 179.802 -0.746 RESID 43 (A): CA 55.561 55.561 54.754 0.807 RESID 43 (A): CB 17.186 17.186 18.626 -1.440 RESID 43 (A): H 8.647 8.647 7.924 0.723 RESID 44 (M): N 115.878 115.878 115.397 0.481 RESID 44 (M): HA 4.262 4.262 4.279 -0.017 RESID 44 (M): C 179.154 179.154 178.238 0.916 RESID 44 (M): CA 58.569 58.569 56.871 1.698 RESID 44 (M): CB 32.138 32.138 31.405 0.733 RESID 44 (M): H 7.926 7.926 7.944 -0.018 RESID 45 (R): N 116.503 116.503 117.654 -1.151 RESID 45 (R): HA 4.402 4.402 4.257 0.145 RESID 45 (R): C 177.591 177.591 178.201 -0.610 RESID 45 (R): CA 58.315 58.315 58.327 -0.012 RESID 45 (R): CB 30.909 30.909 30.371 0.538 RESID 45 (R): H 7.903 7.903 7.953 -0.050 RESID 46 (T): N 105.711 105.711 108.285 -2.574 RESID 46 (T): HA 4.501 4.501 4.558 -0.057 RESID 46 (T): C 174.417 174.417 174.813 -0.396 RESID 46 (T): CA 61.808 61.808 62.573 -0.765 RESID 46 (T): CB 70.714 70.714 69.264 1.450 RESID 46 (T): H 7.662 7.662 7.846 -0.184 RESID 47 (D): N 120.391 120.391 118.619 1.772 RESID 47 (D): HA 4.472 4.472 4.318 0.154 RESID 47 (D): C 174.537 174.537 175.325 -0.788 RESID 47 (D): CA 55.933 55.933 55.539 0.393 RESID 47 (D): CB 39.565 39.565 38.797 0.768 RESID 47 (D): H 7.922 7.922 8.049 -0.127 RESID 48 (L): N 118.406 118.406 118.120 0.286 RESID 48 (L): HA 4.891 4.891 4.706 0.185 RESID 48 (L): C 176.180 176.180 175.925 0.255 RESID 48 (L): CA 52.943 52.943 54.023 -1.080 RESID 48 (L): CB 46.638 46.638 43.981 2.657 RESID 48 (L): H 8.072 8.072 7.977 0.095 RESID 49 (T): N 106.891 106.891 109.571 -2.680 RESID 49 (T): HA 4.597 4.597 4.559 0.038 RESID 49 (T): C 175.667 175.667 175.305 0.362 RESID 49 (T): CA 59.573 59.573 59.892 -0.319 RESID 49 (T): CB 71.085 71.085 71.323 -0.238 RESID 49 (T): H 7.071 7.071 8.026 -0.955 RESID 50 (E): N 124.013 124.013 123.208 0.805 RESID 50 (E): HA 3.721 3.721 3.839 -0.118 RESID 50 (E): C 178.112 178.112 178.122 -0.010 RESID 50 (E): CA 60.982 60.982 60.307 0.675 RESID 50 (E): CB 28.654 28.654 29.787 -1.133 RESID 50 (E): H 9.271 9.271 9.066 0.205 RESID 51 (A): N 119.708 119.708 122.184 -2.476 RESID 51 (A): HA 4.108 4.108 3.985 0.123 RESID 51 (A): C 180.493 180.493 179.703 0.790 RESID 51 (A): CA 55.200 55.200 55.315 -0.115 RESID 51 (A): CB 18.397 18.397 18.267 0.130 RESID 51 (A): H 8.377 8.377 8.384 -0.007 RESID 52 (R): N 117.740 117.740 118.472 -0.732 RESID 52 (R): HA 4.213 4.213 4.236 -0.023 RESID 52 (R): C 179.734 179.734 179.190 0.544 RESID 52 (R): CA 59.006 59.006 59.290 -0.284 RESID 52 (R): CB 30.626 30.626 30.442 0.184 RESID 52 (R): H 7.756 7.756 7.581 0.175 RESID 53 (V): N 120.607 120.607 120.000 0.607 RESID 53 (V): HA 3.706 3.706 3.685 0.021 RESID 53 (V): C 177.734 177.734 178.243 -0.509 RESID 53 (V): CA 67.350 67.350 66.283 1.067 RESID 53 (V): CB 31.900 31.900 31.053 0.847 RESID 53 (V): H 8.206 8.206 7.932 0.274 RESID 54 (Q): N 119.441 119.441 119.118 0.323 RESID 54 (Q): HA 4.401 4.401 4.038 0.363 RESID 54 (Q): C 179.055 179.055 178.923 0.132 RESID 54 (Q): CA 60.036 60.036 59.214 0.822 RESID 54 (Q): CB 28.509 28.509 28.677 -0.168 RESID 54 (Q): H 8.747 8.747 8.075 0.672 RESID 55 (V): N 119.951 119.951 120.134 -0.183 RESID 55 (V): HA 3.783 3.783 3.839 -0.056 RESID 55 (V): C 177.751 177.751 178.081 -0.330 RESID 55 (V): CA 66.575 66.575 67.249 -0.674 RESID 55 (V): CB 32.017 32.017 31.512 0.505 RESID 55 (V): H 7.973 7.973 7.939 0.034 RESID 56 (W): N 121.386 121.386 121.558 -0.172 RESID 56 (W): HA 4.075 4.075 4.309 -0.234 RESID 56 (W): C 179.849 179.849 178.214 1.635 RESID 56 (W): CA 63.249 63.249 61.940 1.310 RESID 56 (W): CB 28.266 28.266 29.689 -1.423 RESID 56 (W): H 8.351 8.351 7.811 0.540 RESID 57 (F): N 118.444 118.444 117.670 0.774 RESID 57 (F): HA 3.629 3.629 3.991 -0.362 RESID 57 (F): C 178.058 178.058 178.528 -0.470 RESID 57 (F): CA 63.831 63.831 62.421 1.410 RESID 57 (F): CB 39.161 39.161 38.705 0.456 RESID 57 (F): H 8.924 8.924 8.404 0.520 RESID 58 (Q): N 119.552 119.552 117.555 1.997 RESID 58 (Q): HA 3.958 3.958 3.929 0.029 RESID 58 (Q): C 179.475 179.475 178.252 1.223 RESID 58 (Q): CA 59.730 59.730 59.185 0.545 RESID 58 (Q): CB 28.108 28.108 28.538 -0.430 RESID 58 (Q): H 8.322 8.322 8.677 -0.355 RESID 59 (N): N 119.095 119.095 118.745 0.350 RESID 59 (N): HA 4.344 4.344 4.447 -0.102 RESID 59 (N): C 177.212 177.212 177.684 -0.472 RESID 59 (N): CA 55.536 55.536 56.127 -0.591 RESID 59 (N): CB 37.920 37.920 38.566 -0.646 RESID 59 (N): H 8.158 8.158 7.945 0.213 RESID 60 (R): N 124.480 124.480 119.636 4.844 RESID 60 (R): HA 3.383 3.383 3.789 -0.406 RESID 60 (R): C 179.622 179.622 178.589 1.033 RESID 60 (R): CA 56.532 56.532 58.147 -1.615 RESID 60 (R): CB 27.904 27.904 28.854 -0.950 RESID 60 (R): H 8.494 8.494 7.745 0.749 RESID 61 (R): N 118.870 118.870 119.848 -0.978 RESID 61 (R): HA 3.946 3.946 4.368 -0.422 RESID 61 (R): C 178.392 178.392 178.076 0.316 RESID 61 (R): CA 60.599 60.599 58.639 1.960 RESID 61 (R): CB 31.546 31.546 29.953 1.593 RESID 61 (R): H 8.310 8.310 8.042 0.268 RESID 62 (A): N 121.373 121.373 120.689 0.684 RESID 62 (A): HA 4.163 4.163 4.187 -0.024 RESID 62 (A): C 179.899 179.899 178.466 1.433 RESID 62 (A): CA 55.109 55.109 54.602 0.507 RESID 62 (A): CB 17.754 17.754 18.334 -0.580 RESID 62 (A): H 7.382 7.382 7.842 -0.460 RESID 63 (K): N 118.540 118.540 118.496 0.044 RESID 63 (K): HA 3.986 3.986 4.058 -0.072 RESID 63 (K): C 178.259 178.259 178.786 -0.527 RESID 63 (K): CA 58.727 58.727 58.808 -0.081 RESID 63 (K): CB 32.634 32.634 32.458 0.176 RESID 63 (K): H 7.573 7.573 7.512 0.061 RESID 64 (W): N 121.094 121.094 120.025 1.069 RESID 64 (W): HA 4.436 4.436 4.451 -0.015 RESID 64 (W): C 177.662 177.662 177.710 -0.048 RESID 64 (W): CA 60.130 60.130 59.905 0.225 RESID 64 (W): CB 29.138 29.138 30.017 -0.879 RESID 64 (W): H 8.032 8.032 7.991 0.041 RESID 65 (R): N 118.674 118.674 119.205 -0.531 RESID 65 (R): HA 3.783 3.783 4.641 -0.858 RESID 65 (R): C 177.342 177.342 175.041 2.301 RESID 65 (R): CA 58.290 58.290 54.656 3.634 RESID 65 (R): CB 30.580 30.580 28.856 1.724 RESID 65 (R): H 8.232 8.232 7.700 0.532 RESID 66 (K): N 118.567 118.567 120.089 -1.522 RESID 66 (K): HA 4.122 4.122 3.982 0.140 RESID 66 (K): C 177.060 177.060 175.688 1.372 RESID 66 (K): CA 57.389 57.389 56.962 0.427 RESID 66 (K): CB 32.659 32.659 32.151 0.507 RESID 66 (K): H 7.591 7.591 7.430 0.161 RESID 67 (R): N 119.185 119.185 122.710 -3.525 RESID 67 (R): HA 4.183 4.183 4.174 0.009 RESID 67 (R): C 176.830 176.830 176.899 -0.069 RESID 67 (R): CA 56.879 56.879 57.805 -0.926 RESID 67 (R): CB 30.226 30.226 30.547 -0.321 RESID 67 (R): H 7.722 7.722 8.508 -0.785 RESID 68 (E): N 120.614 120.614 120.873 -0.259 RESID 68 (E): HA 4.087 4.087 4.381 -0.294 RESID 68 (E): C 176.803 176.803 176.649 0.154 RESID 68 (E): CA 57.076 57.076 56.021 1.055 RESID 68 (E): CB 30.099 30.099 29.190 0.909 RESID 68 (E): H 8.157 8.157 8.307 -0.150 RESID 69 (R): N 120.012 120.012 123.491 -3.479 RESID 69 (R): C 176.270 176.270 175.805 0.465 RESID 69 (R): CA 66.543 66.543 55.936 10.607 RESID 69 (R): CB 32.203 32.203 30.381 1.822 RESID 69 (R): H 7.974 7.974 8.727 -0.753 RESID 70 (F): HA 4.577 4.577 4.826 -0.249 RESID 70 (F): CA 58.021 58.021 58.840 -0.819 RESID 70 (F): CB 39.295 39.295 39.873 -0.578 N HA C CA CB H RESID 17 (T): -0.301 -0.222 0.389 -0.462 0.023 0.687 RESID 18 (S): ----- -0.021 0.840 -0.388 -0.789 ----- RESID 19 (Y): -0.720 0.158 -0.513 -0.775 0.346 -0.608 RESID 20 (Q): -1.434 -0.378 -0.762 0.387 -0.461 -0.362 RESID 21 (L): -3.910 -0.015 -0.279 0.112 0.107 -0.197 RESID 22 (E): 0.621 -0.011 0.465 0.125 0.668 0.378 RESID 23 (E): -1.801 -0.163 0.200 -0.224 0.075 0.043 RESID 24 (L): 2.723 -0.270 -1.029 1.226 -2.262 0.152 RESID 25 (E): -1.205 0.147 -0.069 -1.110 -0.443 0.190 RESID 26 (K): -1.180 -0.116 0.947 1.048 0.579 0.011 RESID 27 (V): -1.583 0.143 -0.636 0.720 -0.744 -0.400 RESID 28 (F): 2.305 0.165 -0.718 1.173 -0.325 0.629 RESID 29 (Q): -4.997 -0.163 0.021 0.093 -0.293 0.432 RESID 30 (K): -0.229 0.078 -0.324 -0.715 0.035 -0.180 RESID 31 (T): 2.892 -0.249 -2.802 -1.191 -0.835 0.720 RESID 32 (H): -2.559 -0.045 -0.524 -1.732 1.032 -0.539 RESID 33 (Y): -5.345 -0.092 -1.244 0.235 -0.411 0.494 RESID 34 (P): ----- -0.241 0.726 -0.416 -1.599 ----- RESID 35 (D): -0.498 -0.022 -2.397 -2.324 -1.388 -0.003 RESID 36 (V): -4.444 -0.240 -1.417 -0.137 -0.437 -0.279 RESID 37 (Y): 0.548 0.049 0.830 -0.979 -0.009 -0.903 RESID 38 (A): 1.352 0.010 2.324 -0.185 0.337 -0.128 RESID 39 (R): -0.860 -0.052 -0.876 1.472 1.313 0.536 RESID 40 (E): 1.590 -0.032 0.742 0.699 0.506 0.804 RESID 41 (Q): 0.152 0.015 -0.048 0.315 0.057 0.519 RESID 42 (L): 0.440 -0.005 1.202 0.337 1.364 0.057 RESID 43 (A): 2.090 -0.365 -0.746 0.807 -1.440 0.723 RESID 44 (M): 0.481 -0.017 0.916 1.698 0.733 -0.018 RESID 45 (R): -1.151 0.145 -0.610 -0.012 0.538 -0.050 RESID 46 (T): -2.574 -0.057 -0.396 -0.765 1.450 -0.184 RESID 47 (D): 1.772 0.154 -0.788 0.393 0.768 -0.127 RESID 48 (L): 0.286 0.185 0.255 -1.080 2.657 0.095 RESID 49 (T): -2.680 0.038 0.362 -0.319 -0.238 -0.955 RESID 50 (E): 0.805 -0.118 -0.010 0.675 -1.133 0.205 RESID 51 (A): -2.476 0.123 0.790 -0.115 0.130 -0.007 RESID 52 (R): -0.732 -0.023 0.544 -0.284 0.184 0.175 RESID 53 (V): 0.607 0.021 -0.509 1.067 0.847 0.274 RESID 54 (Q): 0.323 0.363 0.132 0.822 -0.168 0.672 RESID 55 (V): -0.183 -0.056 -0.330 -0.674 0.505 0.034 RESID 56 (W): -0.172 -0.234 1.635 1.310 -1.423 0.540 RESID 57 (F): 0.774 -0.362 -0.470 1.410 0.456 0.520 RESID 58 (Q): 1.997 0.029 1.223 0.545 -0.430 -0.355 RESID 59 (N): 0.350 -0.102 -0.472 -0.591 -0.646 0.213 RESID 60 (R): 4.844 -0.406 1.033 -1.615 -0.950 0.749 RESID 61 (R): -0.978 -0.422 0.316 1.960 1.593 0.268 RESID 62 (A): 0.684 -0.024 1.433 0.507 -0.580 -0.460 RESID 63 (K): 0.044 -0.072 -0.527 -0.081 0.176 0.061 RESID 64 (W): 1.069 -0.015 -0.048 0.225 -0.879 0.041 RESID 65 (R): -0.531 -0.858 2.301 3.634 1.724 0.532 RESID 66 (K): -1.522 0.140 1.372 0.427 0.507 0.161 RESID 67 (R): -3.525 0.009 -0.069 -0.926 -0.321 -0.785 RESID 68 (E): -0.259 -0.294 0.154 1.055 0.909 -0.150 RESID 69 (R): -3.479 ----- 0.465 10.607 1.822 -0.753 RESID 70 (F): ----- -0.249 ----- -0.819 -0.578 ----- DATA CS_STAT_INFO N RMS: 2.089 ppm Count: 51 Average Difference: 0.443 +/- 2.062 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 54 Average Difference: 0.060 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 54 Average Difference: -0.089 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.775 ppm Count: 55 Average Difference: -0.276 +/- 1.769 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 55 Average Difference: -0.114 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 52 Average Difference: -0.086 +/- 0.465 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 4.827 0.173 RESID 16 (F): C 176.744 176.744 176.875 -0.131 RESID 16 (F): CA 57.425 57.425 57.015 0.410 RESID 16 (F): CB 41.475 41.475 39.104 2.371 RESID 16 (F): H 9.114 9.114 7.621 1.493 RESID 17 (T): N 113.394 113.394 117.125 -3.731 RESID 17 (T): HA 4.552 4.552 4.436 0.116 RESID 17 (T): C 175.352 175.352 175.804 -0.452 RESID 17 (T): CA 60.392 60.392 61.500 -1.108 RESID 17 (T): CB 71.013 71.013 70.582 0.431 RESID 17 (T): H 9.106 9.106 8.855 0.251 RESID 18 (S): HA 4.146 4.146 4.141 0.005 RESID 18 (S): C 176.860 176.860 176.329 0.531 RESID 18 (S): CA 62.173 62.173 62.344 -0.171 RESID 18 (S): CB 62.172 62.172 62.894 -0.722 RESID 19 (Y): N 121.561 121.561 122.655 -1.094 RESID 19 (Y): HA 4.340 4.340 4.513 -0.173 RESID 19 (Y): C 176.860 176.860 177.527 -0.667 RESID 19 (Y): CA 60.736 60.736 60.923 -0.187 RESID 19 (Y): CB 38.557 38.557 38.225 0.332 RESID 19 (Y): H 8.145 8.145 8.087 0.058 RESID 20 (Q): N 116.967 116.967 118.290 -1.323 RESID 20 (Q): HA 3.359 3.359 3.782 -0.423 RESID 20 (Q): C 177.344 177.344 178.219 -0.875 RESID 20 (Q): CA 59.633 59.633 59.193 0.440 RESID 20 (Q): CB 27.866 27.866 28.760 -0.894 RESID 20 (Q): H 7.545 7.545 7.682 -0.137 RESID 21 (L): N 115.751 115.751 119.468 -3.717 RESID 21 (L): HA 3.532 3.532 3.551 -0.019 RESID 21 (L): C 178.858 178.858 178.839 0.019 RESID 21 (L): CA 57.774 57.774 57.740 0.034 RESID 21 (L): CB 41.660 41.660 41.459 0.201 RESID 21 (L): H 8.116 8.116 8.225 -0.109 RESID 22 (E): N 118.939 118.939 119.192 -0.253 RESID 22 (E): HA 3.876 3.876 3.808 0.068 RESID 22 (E): C 179.617 179.617 179.025 0.592 RESID 22 (E): CA 59.244 59.244 59.643 -0.399 RESID 22 (E): CB 29.454 29.454 29.156 0.298 RESID 22 (E): H 8.108 8.108 7.705 0.403 RESID 23 (E): N 117.643 117.643 118.490 -0.847 RESID 23 (E): HA 3.699 3.699 3.903 -0.204 RESID 23 (E): C 179.328 179.328 179.236 0.092 RESID 23 (E): CA 58.616 58.616 58.784 -0.168 RESID 23 (E): CB 29.191 29.191 29.161 0.030 RESID 23 (E): H 7.631 7.631 7.454 0.177 RESID 24 (L): N 122.218 122.218 119.857 2.361 RESID 24 (L): HA 3.490 3.490 3.752 -0.262 RESID 24 (L): C 177.731 177.731 179.039 -1.308 RESID 24 (L): CA 58.732 58.732 57.538 1.194 RESID 24 (L): CB 38.207 38.207 40.574 -2.367 RESID 24 (L): H 7.995 7.995 7.746 0.249 RESID 25 (E): N 118.406 118.406 118.966 -0.560 RESID 25 (E): HA 4.278 4.278 4.186 0.092 RESID 25 (E): C 179.059 179.059 179.185 -0.126 RESID 25 (E): CA 58.612 58.612 59.514 -0.902 RESID 25 (E): CB 28.957 28.957 29.176 -0.219 RESID 25 (E): H 7.833 7.833 7.796 0.037 RESID 26 (K): N 118.033 118.033 119.580 -1.547 RESID 26 (K): HA 3.978 3.978 4.037 -0.059 RESID 26 (K): C 180.388 180.388 179.440 0.948 RESID 26 (K): CA 59.919 59.919 59.466 0.453 RESID 26 (K): CB 32.821 32.821 32.362 0.459 RESID 26 (K): H 7.795 7.795 7.841 -0.046 RESID 27 (V): N 118.207 118.207 118.864 -0.657 RESID 27 (V): HA 3.853 3.853 3.726 0.127 RESID 27 (V): C 177.057 177.057 177.772 -0.715 RESID 27 (V): CA 66.944 66.944 65.936 1.008 RESID 27 (V): CB 31.034 31.034 31.877 -0.843 RESID 27 (V): H 7.316 7.316 7.424 -0.108 RESID 28 (F): N 122.791 122.791 120.847 1.944 RESID 28 (F): HA 4.744 4.744 4.804 -0.060 RESID 28 (F): C 175.721 175.721 177.071 -1.350 RESID 28 (F): CA 61.452 61.452 60.791 0.661 RESID 28 (F): CB 38.872 38.872 39.524 -0.652 RESID 28 (F): H 8.540 8.540 8.015 0.525 RESID 29 (Q): N 112.048 112.048 117.166 -5.118 RESID 29 (Q): HA 3.843 3.843 4.080 -0.237 RESID 29 (Q): C 177.467 177.467 177.542 -0.075 RESID 29 (Q): CA 57.595 57.595 57.722 -0.127 RESID 29 (Q): CB 28.204 28.204 28.584 -0.380 RESID 29 (Q): H 8.129 8.129 8.247 -0.118 RESID 30 (K): N 118.854 118.854 117.585 1.269 RESID 30 (K): HA 4.260 4.260 4.195 0.065 RESID 30 (K): C 176.920 176.920 177.028 -0.108 RESID 30 (K): CA 57.449 57.449 57.444 0.005 RESID 30 (K): CB 33.450 33.450 33.613 -0.163 RESID 30 (K): H 7.599 7.599 7.658 -0.059 RESID 31 (T): N 115.210 115.210 112.935 2.275 RESID 31 (T): HA 4.279 4.279 4.247 0.032 RESID 31 (T): C 171.092 171.092 173.806 -2.714 RESID 31 (T): CA 59.113 59.113 60.684 -1.571 RESID 31 (T): CB 69.375 69.375 70.207 -0.832 RESID 31 (T): H 8.840 8.840 7.930 0.910 RESID 32 (H): N 123.048 123.048 126.646 -3.598 RESID 32 (H): HA 4.343 4.343 4.105 0.238 RESID 32 (H): C 174.598 174.598 174.994 -0.396 RESID 32 (H): CA 55.323 55.323 57.356 -2.033 RESID 32 (H): CB 30.975 30.975 29.446 1.529 RESID 32 (H): H 8.342 8.342 8.382 -0.040 RESID 33 (Y): N 114.650 114.650 119.452 -4.802 RESID 33 (Y): HA 4.703 4.703 4.776 -0.073 RESID 33 (Y): C 172.558 172.558 173.729 -1.171 RESID 33 (Y): CA 55.146 55.146 54.766 0.380 RESID 33 (Y): CB 38.868 38.868 38.279 0.589 RESID 33 (Y): H 8.109 8.109 7.527 0.582 RESID 34 (P): HA 4.273 4.273 4.350 -0.077 RESID 34 (P): C 177.097 177.097 176.836 0.261 RESID 34 (P): CA 62.413 62.413 62.535 -0.122 RESID 34 (P): CB 30.790 30.790 32.242 -1.452 RESID 35 (D): N 124.197 124.197 121.663 2.534 RESID 35 (D): HA 4.447 4.447 4.558 -0.111 RESID 35 (D): C 175.603 175.603 177.843 -2.240 RESID 35 (D): CA 52.685 52.685 54.327 -1.642 RESID 35 (D): CB 40.952 40.952 41.562 -0.610 RESID 35 (D): H 8.547 8.547 8.189 0.358 RESID 36 (V): N 118.006 118.006 122.380 -4.374 RESID 36 (V): HA 3.473 3.473 3.767 -0.294 RESID 36 (V): C 176.268 176.268 177.096 -0.828 RESID 36 (V): CA 66.404 66.404 66.176 0.228 RESID 36 (V): CB 31.419 31.419 32.010 -0.591 RESID 36 (V): H 8.281 8.281 8.477 -0.196 RESID 37 (Y): N 121.225 121.225 120.584 0.641 RESID 37 (Y): HA 4.305 4.305 4.274 0.031 RESID 37 (Y): C 178.136 178.136 177.240 0.896 RESID 37 (Y): CA 60.808 60.808 61.255 -0.447 RESID 37 (Y): CB 37.392 37.392 37.254 0.138 RESID 37 (Y): H 7.423 7.423 8.382 -0.959 RESID 38 (A): N 122.550 122.550 121.667 0.883 RESID 38 (A): HA 4.071 4.071 4.020 0.051 RESID 38 (A): C 182.258 182.258 179.742 2.516 RESID 38 (A): CA 54.885 54.885 55.027 -0.142 RESID 38 (A): CB 18.336 18.336 18.120 0.216 RESID 38 (A): H 8.376 8.376 8.280 0.096 RESID 39 (R): N 117.400 117.400 117.836 -0.436 RESID 39 (R): HA 3.834 3.834 4.027 -0.193 RESID 39 (R): C 178.142 178.142 179.099 -0.957 RESID 39 (R): CA 60.991 60.991 59.138 1.853 RESID 39 (R): CB 31.335 31.335 30.044 1.292 RESID 39 (R): H 8.699 8.699 7.925 0.774 RESID 40 (E): N 121.231 121.231 120.391 0.840 RESID 40 (E): HA 3.943 3.943 4.058 -0.115 RESID 40 (E): C 179.598 179.598 179.189 0.409 RESID 40 (E): CA 59.805 59.805 59.258 0.548 RESID 40 (E): CB 29.508 29.508 28.957 0.551 RESID 40 (E): H 8.672 8.672 8.215 0.457 RESID 41 (Q): N 118.662 118.662 117.531 1.131 RESID 41 (Q): HA 3.958 3.958 4.070 -0.112 RESID 41 (Q): C 178.675 178.675 178.739 -0.064 RESID 41 (Q): CA 58.594 58.594 57.428 1.166 RESID 41 (Q): CB 28.396 28.396 28.349 0.047 RESID 41 (Q): H 8.264 8.264 7.392 0.872 RESID 42 (L): N 121.044 121.044 121.366 -0.322 RESID 42 (L): HA 4.009 4.009 3.996 0.013 RESID 42 (L): C 179.727 179.727 177.797 1.930 RESID 42 (L): CA 57.600 57.600 57.456 0.144 RESID 42 (L): CB 42.752 42.752 41.371 1.381 RESID 42 (L): H 7.909 7.909 8.060 -0.151 RESID 43 (A): N 124.342 124.342 121.850 2.492 RESID 43 (A): HA 3.697 3.697 4.072 -0.375 RESID 43 (A): C 179.056 179.056 179.725 -0.669 RESID 43 (A): CA 55.561 55.561 54.711 0.850 RESID 43 (A): CB 17.186 17.186 18.584 -1.398 RESID 43 (A): H 8.647 8.647 7.840 0.807 RESID 44 (M): N 115.878 115.878 116.550 -0.672 RESID 44 (M): HA 4.262 4.262 4.030 0.232 RESID 44 (M): C 179.154 179.154 178.798 0.356 RESID 44 (M): CA 58.569 58.569 59.033 -0.464 RESID 44 (M): CB 32.138 32.138 32.596 -0.458 RESID 44 (M): H 7.926 7.926 7.526 0.400 RESID 45 (R): N 116.503 116.503 117.531 -1.028 RESID 45 (R): HA 4.402 4.402 4.156 0.246 RESID 45 (R): C 177.591 177.591 178.697 -1.106 RESID 45 (R): CA 58.315 58.315 58.764 -0.449 RESID 45 (R): CB 30.909 30.909 30.407 0.502 RESID 45 (R): H 7.903 7.903 7.921 -0.018 RESID 46 (T): N 105.711 105.711 108.713 -3.002 RESID 46 (T): HA 4.501 4.501 4.350 0.151 RESID 46 (T): C 174.417 174.417 174.781 -0.364 RESID 46 (T): CA 61.808 61.808 63.401 -1.593 RESID 46 (T): CB 70.714 70.714 69.435 1.279 RESID 46 (T): H 7.662 7.662 8.047 -0.385 RESID 47 (D): N 120.391 120.391 118.712 1.679 RESID 47 (D): HA 4.472 4.472 4.393 0.079 RESID 47 (D): C 174.537 174.537 175.386 -0.849 RESID 47 (D): CA 55.933 55.933 55.417 0.516 RESID 47 (D): CB 39.565 39.565 39.995 -0.430 RESID 47 (D): H 7.922 7.922 7.769 0.153 RESID 48 (L): N 118.406 118.406 118.486 -0.080 RESID 48 (L): HA 4.891 4.891 4.619 0.272 RESID 48 (L): C 176.180 176.180 176.824 -0.644 RESID 48 (L): CA 52.943 52.943 53.967 -1.024 RESID 48 (L): CB 46.638 46.638 43.570 3.068 RESID 48 (L): H 8.072 8.072 7.558 0.514 RESID 49 (T): N 106.891 106.891 112.005 -5.114 RESID 49 (T): HA 4.597 4.597 4.483 0.114 RESID 49 (T): C 175.667 175.667 175.428 0.239 RESID 49 (T): CA 59.573 59.573 60.888 -1.315 RESID 49 (T): CB 71.085 71.085 70.237 0.848 RESID 49 (T): H 7.071 7.071 8.090 -1.019 RESID 50 (E): N 124.013 124.013 122.441 1.572 RESID 50 (E): HA 3.721 3.721 3.968 -0.247 RESID 50 (E): C 178.112 178.112 178.849 -0.737 RESID 50 (E): CA 60.982 60.982 60.255 0.727 RESID 50 (E): CB 28.654 28.654 29.449 -0.795 RESID 50 (E): H 9.271 9.271 8.987 0.284 RESID 51 (A): N 119.708 119.708 120.949 -1.241 RESID 51 (A): HA 4.108 4.108 4.211 -0.103 RESID 51 (A): C 180.493 180.493 179.987 0.506 RESID 51 (A): CA 55.200 55.200 54.777 0.423 RESID 51 (A): CB 18.397 18.397 18.231 0.166 RESID 51 (A): H 8.377 8.377 8.411 -0.034 RESID 52 (R): N 117.740 117.740 119.366 -1.626 RESID 52 (R): HA 4.213 4.213 4.260 -0.047 RESID 52 (R): C 179.734 179.734 179.041 0.693 RESID 52 (R): CA 59.006 59.006 58.635 0.371 RESID 52 (R): CB 30.626 30.626 30.061 0.565 RESID 52 (R): H 7.756 7.756 7.643 0.113 RESID 53 (V): N 120.607 120.607 120.567 0.040 RESID 53 (V): HA 3.706 3.706 3.739 -0.033 RESID 53 (V): C 177.734 177.734 177.918 -0.184 RESID 53 (V): CA 67.350 67.350 67.302 0.048 RESID 53 (V): CB 31.900 31.900 31.589 0.311 RESID 53 (V): H 8.206 8.206 8.102 0.104 RESID 54 (Q): N 119.441 119.441 119.525 -0.084 RESID 54 (Q): HA 4.401 4.401 4.154 0.247 RESID 54 (Q): C 179.055 179.055 178.876 0.179 RESID 54 (Q): CA 60.036 60.036 59.391 0.645 RESID 54 (Q): CB 28.509 28.509 28.710 -0.201 RESID 54 (Q): H 8.747 8.747 8.089 0.658 RESID 55 (V): N 119.951 119.951 119.000 0.951 RESID 55 (V): HA 3.783 3.783 3.877 -0.094 RESID 55 (V): C 177.751 177.751 178.137 -0.386 RESID 55 (V): CA 66.575 66.575 66.387 0.188 RESID 55 (V): CB 32.017 32.017 30.786 1.231 RESID 55 (V): H 7.973 7.973 8.205 -0.232 RESID 56 (W): N 121.386 121.386 122.671 -1.285 RESID 56 (W): HA 4.075 4.075 4.047 0.028 RESID 56 (W): C 179.849 179.849 178.329 1.520 RESID 56 (W): CA 63.249 63.249 61.879 1.370 RESID 56 (W): CB 28.266 28.266 29.160 -0.894 RESID 56 (W): H 8.351 8.351 7.754 0.597 RESID 57 (F): N 118.444 118.444 117.019 1.425 RESID 57 (F): HA 3.629 3.629 3.928 -0.299 RESID 57 (F): C 178.058 178.058 178.300 -0.242 RESID 57 (F): CA 63.831 63.831 62.078 1.753 RESID 57 (F): CB 39.161 39.161 38.857 0.304 RESID 57 (F): H 8.924 8.924 8.323 0.601 RESID 58 (Q): N 119.552 119.552 118.364 1.188 RESID 58 (Q): HA 3.958 3.958 4.101 -0.143 RESID 58 (Q): C 179.475 179.475 178.670 0.805 RESID 58 (Q): CA 59.730 59.730 58.593 1.137 RESID 58 (Q): CB 28.108 28.108 28.195 -0.087 RESID 58 (Q): H 8.322 8.322 8.065 0.257 RESID 59 (N): N 119.095 119.095 119.287 -0.192 RESID 59 (N): HA 4.344 4.344 4.386 -0.042 RESID 59 (N): C 177.212 177.212 177.769 -0.557 RESID 59 (N): CA 55.536 55.536 55.893 -0.357 RESID 59 (N): CB 37.920 37.920 37.966 -0.046 RESID 59 (N): H 8.158 8.158 8.318 -0.160 RESID 60 (R): N 124.480 124.480 120.022 4.458 RESID 60 (R): HA 3.383 3.383 3.771 -0.388 RESID 60 (R): C 179.622 179.622 178.632 0.990 RESID 60 (R): CA 56.532 56.532 57.707 -1.175 RESID 60 (R): CB 27.904 27.904 29.208 -1.304 RESID 60 (R): H 8.494 8.494 7.679 0.815 RESID 61 (R): N 118.870 118.870 119.247 -0.377 RESID 61 (R): HA 3.946 3.946 4.453 -0.507 RESID 61 (R): C 178.392 178.392 178.330 0.062 RESID 61 (R): CA 60.599 60.599 58.320 2.279 RESID 61 (R): CB 31.546 31.546 30.165 1.381 RESID 61 (R): H 8.310 8.310 7.933 0.377 RESID 62 (A): N 121.373 121.373 123.526 -2.153 RESID 62 (A): HA 4.163 4.163 4.156 0.007 RESID 62 (A): C 179.899 179.899 178.967 0.932 RESID 62 (A): CA 55.109 55.109 55.160 -0.051 RESID 62 (A): CB 17.754 17.754 18.203 -0.449 RESID 62 (A): H 7.382 7.382 7.881 -0.499 RESID 63 (K): N 118.540 118.540 116.432 2.108 RESID 63 (K): HA 3.986 3.986 4.060 -0.074 RESID 63 (K): C 178.259 178.259 178.635 -0.376 RESID 63 (K): CA 58.727 58.727 58.575 0.152 RESID 63 (K): CB 32.634 32.634 32.415 0.219 RESID 63 (K): H 7.573 7.573 7.596 -0.023 RESID 64 (W): N 121.094 121.094 121.117 -0.023 RESID 64 (W): HA 4.436 4.436 4.366 0.070 RESID 64 (W): C 177.662 177.662 177.522 0.140 RESID 64 (W): CA 60.130 60.130 60.040 0.090 RESID 64 (W): CB 29.138 29.138 29.583 -0.445 RESID 64 (W): H 8.032 8.032 7.625 0.407 RESID 65 (R): N 118.674 118.674 117.318 1.356 RESID 65 (R): HA 3.783 3.783 3.948 -0.165 RESID 65 (R): C 177.342 177.342 176.612 0.730 RESID 65 (R): CA 58.290 58.290 55.606 2.684 RESID 65 (R): CB 30.580 30.580 30.272 0.308 RESID 65 (R): H 8.232 8.232 8.088 0.144 RESID 66 (K): N 118.567 118.567 118.237 0.330 RESID 66 (K): HA 4.122 4.122 3.813 0.309 RESID 66 (K): C 177.060 177.060 177.196 -0.136 RESID 66 (K): CA 57.389 57.389 59.114 -1.724 RESID 66 (K): CB 32.659 32.659 30.545 2.114 RESID 66 (K): H 7.591 7.591 7.732 -0.141 RESID 67 (R): N 119.185 119.185 121.408 -2.223 RESID 67 (R): HA 4.183 4.183 4.157 0.026 RESID 67 (R): C 176.830 176.830 174.841 1.989 RESID 67 (R): CA 56.879 56.879 54.956 1.923 RESID 67 (R): CB 30.226 30.226 29.264 0.963 RESID 67 (R): H 7.722 7.722 7.819 -0.097 RESID 68 (E): N 120.614 120.614 121.580 -0.966 RESID 68 (E): HA 4.087 4.087 3.980 0.107 RESID 68 (E): C 176.803 176.803 175.612 1.191 RESID 68 (E): CA 57.076 57.076 56.482 0.594 RESID 68 (E): CB 30.099 30.099 28.252 1.847 RESID 68 (E): H 8.157 8.157 7.629 0.528 RESID 69 (R): N 120.012 120.012 123.337 -3.325 RESID 69 (R): C 176.270 176.270 176.900 -0.630 RESID 69 (R): CA 66.543 66.543 56.923 9.620 RESID 69 (R): CB 32.203 32.203 30.725 1.478 RESID 69 (R): H 7.974 7.974 7.723 0.251 RESID 70 (F): HA 4.577 4.577 4.069 0.508 RESID 70 (F): CA 58.021 58.021 59.436 -1.415 RESID 70 (F): CB 39.295 39.295 37.094 2.200 N HA C CA CB H RESID 17 (T): -3.731 0.116 -0.452 -1.108 0.431 0.251 RESID 18 (S): ----- 0.005 0.531 -0.171 -0.722 ----- RESID 19 (Y): -1.094 -0.173 -0.667 -0.187 0.332 0.058 RESID 20 (Q): -1.323 -0.423 -0.875 0.440 -0.894 -0.137 RESID 21 (L): -3.717 -0.019 0.019 0.034 0.201 -0.109 RESID 22 (E): -0.253 0.068 0.592 -0.399 0.298 0.403 RESID 23 (E): -0.847 -0.204 0.092 -0.168 0.030 0.177 RESID 24 (L): 2.361 -0.262 -1.308 1.194 -2.367 0.249 RESID 25 (E): -0.560 0.092 -0.126 -0.902 -0.219 0.037 RESID 26 (K): -1.547 -0.059 0.948 0.453 0.459 -0.046 RESID 27 (V): -0.657 0.127 -0.715 1.008 -0.843 -0.108 RESID 28 (F): 1.944 -0.060 -1.350 0.661 -0.652 0.525 RESID 29 (Q): -5.118 -0.237 -0.075 -0.127 -0.380 -0.118 RESID 30 (K): 1.269 0.065 -0.108 0.005 -0.163 -0.059 RESID 31 (T): 2.275 0.032 -2.714 -1.571 -0.832 0.910 RESID 32 (H): -3.598 0.238 -0.396 -2.033 1.529 -0.040 RESID 33 (Y): -4.802 -0.073 -1.171 0.380 0.589 0.582 RESID 34 (P): ----- -0.077 0.261 -0.122 -1.452 ----- RESID 35 (D): 2.534 -0.111 -2.240 -1.642 -0.610 0.358 RESID 36 (V): -4.374 -0.294 -0.828 0.228 -0.591 -0.196 RESID 37 (Y): 0.641 0.031 0.896 -0.447 0.138 -0.959 RESID 38 (A): 0.883 0.051 2.516 -0.142 0.216 0.096 RESID 39 (R): -0.436 -0.193 -0.957 1.853 1.292 0.774 RESID 40 (E): 0.840 -0.115 0.409 0.548 0.551 0.457 RESID 41 (Q): 1.131 -0.112 -0.064 1.166 0.047 0.872 RESID 42 (L): -0.322 0.013 1.930 0.144 1.381 -0.151 RESID 43 (A): 2.492 -0.375 -0.669 0.850 -1.398 0.807 RESID 44 (M): -0.672 0.232 0.356 -0.464 -0.458 0.400 RESID 45 (R): -1.028 0.246 -1.106 -0.449 0.502 -0.018 RESID 46 (T): -3.002 0.151 -0.364 -1.593 1.279 -0.385 RESID 47 (D): 1.679 0.079 -0.849 0.516 -0.430 0.153 RESID 48 (L): -0.080 0.272 -0.644 -1.024 3.068 0.514 RESID 49 (T): -5.114 0.114 0.239 -1.315 0.848 -1.019 RESID 50 (E): 1.572 -0.247 -0.737 0.727 -0.795 0.284 RESID 51 (A): -1.241 -0.103 0.506 0.423 0.166 -0.034 RESID 52 (R): -1.626 -0.047 0.693 0.371 0.565 0.113 RESID 53 (V): 0.040 -0.033 -0.184 0.048 0.311 0.104 RESID 54 (Q): -0.084 0.247 0.179 0.645 -0.201 0.658 RESID 55 (V): 0.951 -0.094 -0.386 0.188 1.231 -0.232 RESID 56 (W): -1.285 0.028 1.520 1.370 -0.894 0.597 RESID 57 (F): 1.425 -0.299 -0.242 1.753 0.304 0.601 RESID 58 (Q): 1.188 -0.143 0.805 1.137 -0.087 0.257 RESID 59 (N): -0.192 -0.042 -0.557 -0.357 -0.046 -0.160 RESID 60 (R): 4.458 -0.388 0.990 -1.175 -1.304 0.815 RESID 61 (R): -0.377 -0.507 0.062 2.279 1.381 0.377 RESID 62 (A): -2.153 0.007 0.932 -0.051 -0.449 -0.499 RESID 63 (K): 2.108 -0.074 -0.376 0.152 0.219 -0.023 RESID 64 (W): -0.023 0.070 0.140 0.090 -0.445 0.407 RESID 65 (R): 1.356 -0.165 0.730 2.684 0.308 0.144 RESID 66 (K): 0.330 0.309 -0.136 -1.724 2.114 -0.141 RESID 67 (R): -2.223 0.026 1.989 1.923 0.963 -0.097 RESID 68 (E): -0.966 0.107 1.191 0.594 1.847 0.528 RESID 69 (R): -3.325 ----- -0.630 9.620 1.478 0.251 RESID 70 (F): ----- 0.508 ----- -1.415 2.200 ----- DATA CS_STAT_INFO N RMS: 2.207 ppm Count: 51 Average Difference: 0.476 +/- 2.176 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 54 Average Difference: 0.028 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 54 Average Difference: 0.047 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 1.654 ppm Count: 55 Average Difference: -0.278 +/- 1.645 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 55 Average Difference: -0.226 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 52 Average Difference: -0.187 +/- 0.448 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 5.316 -0.316 RESID 16 (F): C 176.744 176.744 176.496 0.248 RESID 16 (F): CA 57.425 57.425 55.595 1.830 RESID 16 (F): CB 41.475 41.475 41.058 0.417 RESID 16 (F): H 9.114 9.114 8.047 1.067 RESID 17 (T): N 113.394 113.394 116.132 -2.738 RESID 17 (T): HA 4.552 4.552 4.545 0.007 RESID 17 (T): C 175.352 175.352 175.763 -0.411 RESID 17 (T): CA 60.392 60.392 61.139 -0.747 RESID 17 (T): CB 71.013 71.013 70.939 0.074 RESID 17 (T): H 9.106 9.106 8.864 0.242 RESID 18 (S): HA 4.146 4.146 4.229 -0.083 RESID 18 (S): C 176.860 176.860 176.663 0.197 RESID 18 (S): CA 62.173 62.173 62.333 -0.160 RESID 18 (S): CB 62.172 62.172 62.793 -0.621 RESID 19 (Y): N 121.561 121.561 123.399 -1.838 RESID 19 (Y): HA 4.340 4.340 4.530 -0.190 RESID 19 (Y): C 176.860 176.860 177.803 -0.943 RESID 19 (Y): CA 60.736 60.736 61.049 -0.313 RESID 19 (Y): CB 38.557 38.557 38.254 0.303 RESID 19 (Y): H 8.145 8.145 8.309 -0.164 RESID 20 (Q): N 116.967 116.967 118.405 -1.438 RESID 20 (Q): HA 3.359 3.359 3.709 -0.350 RESID 20 (Q): C 177.344 177.344 178.043 -0.699 RESID 20 (Q): CA 59.633 59.633 59.250 0.383 RESID 20 (Q): CB 27.866 27.866 28.766 -0.900 RESID 20 (Q): H 7.545 7.545 7.769 -0.224 RESID 21 (L): N 115.751 115.751 118.569 -2.818 RESID 21 (L): HA 3.532 3.532 3.615 -0.083 RESID 21 (L): C 178.858 178.858 179.084 -0.226 RESID 21 (L): CA 57.774 57.774 57.255 0.518 RESID 21 (L): CB 41.660 41.660 41.348 0.312 RESID 21 (L): H 8.116 8.116 8.058 0.058 RESID 22 (E): N 118.939 118.939 119.938 -0.999 RESID 22 (E): HA 3.876 3.876 3.876 -0.000 RESID 22 (E): C 179.617 179.617 178.847 0.770 RESID 22 (E): CA 59.244 59.244 59.557 -0.313 RESID 22 (E): CB 29.454 29.454 29.264 0.190 RESID 22 (E): H 8.108 8.108 7.543 0.565 RESID 23 (E): N 117.643 117.643 118.948 -1.305 RESID 23 (E): HA 3.699 3.699 3.908 -0.209 RESID 23 (E): C 179.328 179.328 179.175 0.153 RESID 23 (E): CA 58.616 58.616 58.598 0.018 RESID 23 (E): CB 29.191 29.191 28.999 0.192 RESID 23 (E): H 7.631 7.631 7.455 0.176 RESID 24 (L): N 122.218 122.218 119.509 2.709 RESID 24 (L): HA 3.490 3.490 3.684 -0.194 RESID 24 (L): C 177.731 177.731 178.856 -1.125 RESID 24 (L): CA 58.732 58.732 58.123 0.609 RESID 24 (L): CB 38.207 38.207 40.481 -2.274 RESID 24 (L): H 7.995 7.995 8.144 -0.149 RESID 25 (E): N 118.406 118.406 118.524 -0.118 RESID 25 (E): HA 4.278 4.278 4.227 0.051 RESID 25 (E): C 179.059 179.059 179.227 -0.168 RESID 25 (E): CA 58.612 58.612 59.278 -0.666 RESID 25 (E): CB 28.957 28.957 29.305 -0.348 RESID 25 (E): H 7.833 7.833 7.408 0.425 RESID 26 (K): N 118.033 118.033 120.386 -2.353 RESID 26 (K): HA 3.978 3.978 4.064 -0.086 RESID 26 (K): C 180.388 180.388 179.273 1.115 RESID 26 (K): CA 59.919 59.919 59.665 0.254 RESID 26 (K): CB 32.821 32.821 32.506 0.315 RESID 26 (K): H 7.795 7.795 8.018 -0.223 RESID 27 (V): N 118.207 118.207 119.240 -1.033 RESID 27 (V): HA 3.853 3.853 3.694 0.159 RESID 27 (V): C 177.057 177.057 177.937 -0.880 RESID 27 (V): CA 66.944 66.944 66.086 0.858 RESID 27 (V): CB 31.034 31.034 31.726 -0.692 RESID 27 (V): H 7.316 7.316 7.945 -0.629 RESID 28 (F): N 122.791 122.791 120.396 2.395 RESID 28 (F): HA 4.744 4.744 4.817 -0.073 RESID 28 (F): C 175.721 175.721 176.946 -1.225 RESID 28 (F): CA 61.452 61.452 60.447 1.006 RESID 28 (F): CB 38.872 38.872 39.466 -0.594 RESID 28 (F): H 8.540 8.540 7.890 0.650 RESID 29 (Q): N 112.048 112.048 117.686 -5.638 RESID 29 (Q): HA 3.843 3.843 4.032 -0.189 RESID 29 (Q): C 177.467 177.467 177.754 -0.287 RESID 29 (Q): CA 57.595 57.595 57.513 0.082 RESID 29 (Q): CB 28.204 28.204 28.508 -0.304 RESID 29 (Q): H 8.129 8.129 8.036 0.093 RESID 30 (K): N 118.854 118.854 118.673 0.181 RESID 30 (K): HA 4.260 4.260 4.102 0.158 RESID 30 (K): C 176.920 176.920 177.172 -0.252 RESID 30 (K): CA 57.449 57.449 58.096 -0.647 RESID 30 (K): CB 33.450 33.450 33.274 0.176 RESID 30 (K): H 7.599 7.599 7.898 -0.299 RESID 31 (T): N 115.210 115.210 111.524 3.686 RESID 31 (T): HA 4.279 4.279 4.393 -0.114 RESID 31 (T): C 171.092 171.092 173.912 -2.820 RESID 31 (T): CA 59.113 59.113 61.413 -2.300 RESID 31 (T): CB 69.375 69.375 69.425 -0.050 RESID 31 (T): H 8.840 8.840 7.743 1.097 RESID 32 (H): N 123.048 123.048 125.857 -2.809 RESID 32 (H): HA 4.343 4.343 3.896 0.448 RESID 32 (H): C 174.598 174.598 175.145 -0.547 RESID 32 (H): CA 55.323 55.323 57.022 -1.699 RESID 32 (H): CB 30.975 30.975 29.439 1.536 RESID 32 (H): H 8.342 8.342 8.468 -0.126 RESID 33 (Y): N 114.650 114.650 118.996 -4.346 RESID 33 (Y): HA 4.703 4.703 4.768 -0.065 RESID 33 (Y): C 172.558 172.558 173.601 -1.043 RESID 33 (Y): CA 55.146 55.146 54.619 0.527 RESID 33 (Y): CB 38.868 38.868 38.774 0.094 RESID 33 (Y): H 8.109 8.109 7.584 0.525 RESID 34 (P): HA 4.273 4.273 4.308 -0.035 RESID 34 (P): C 177.097 177.097 176.479 0.618 RESID 34 (P): CA 62.413 62.413 63.091 -0.678 RESID 34 (P): CB 30.790 30.790 32.042 -1.252 RESID 35 (D): N 124.197 124.197 124.810 -0.613 RESID 35 (D): HA 4.447 4.447 4.476 -0.029 RESID 35 (D): C 175.603 175.603 177.929 -2.326 RESID 35 (D): CA 52.685 52.685 54.854 -2.169 RESID 35 (D): CB 40.952 40.952 41.555 -0.603 RESID 35 (D): H 8.547 8.547 8.086 0.461 RESID 36 (V): N 118.006 118.006 120.660 -2.654 RESID 36 (V): HA 3.473 3.473 3.800 -0.327 RESID 36 (V): C 176.268 176.268 177.090 -0.822 RESID 36 (V): CA 66.404 66.404 65.715 0.689 RESID 36 (V): CB 31.419 31.419 32.062 -0.643 RESID 36 (V): H 8.281 8.281 8.378 -0.097 RESID 37 (Y): N 121.225 121.225 120.538 0.687 RESID 37 (Y): HA 4.305 4.305 4.381 -0.076 RESID 37 (Y): C 178.136 178.136 176.893 1.243 RESID 37 (Y): CA 60.808 60.808 60.953 -0.145 RESID 37 (Y): CB 37.392 37.392 37.560 -0.168 RESID 37 (Y): H 7.423 7.423 8.150 -0.727 RESID 38 (A): N 122.550 122.550 122.609 -0.059 RESID 38 (A): HA 4.071 4.071 4.252 -0.181 RESID 38 (A): C 182.258 182.258 179.890 2.368 RESID 38 (A): CA 54.885 54.885 54.570 0.315 RESID 38 (A): CB 18.336 18.336 18.304 0.032 RESID 38 (A): H 8.376 8.376 8.371 0.005 RESID 39 (R): N 117.400 117.400 117.794 -0.394 RESID 39 (R): HA 3.834 3.834 3.979 -0.145 RESID 39 (R): C 178.142 178.142 178.866 -0.724 RESID 39 (R): CA 60.991 60.991 59.410 1.581 RESID 39 (R): CB 31.335 31.335 30.080 1.255 RESID 39 (R): H 8.699 8.699 8.126 0.573 RESID 40 (E): N 121.231 121.231 119.776 1.455 RESID 40 (E): HA 3.943 3.943 4.007 -0.064 RESID 40 (E): C 179.598 179.598 178.775 0.823 RESID 40 (E): CA 59.805 59.805 58.869 0.936 RESID 40 (E): CB 29.508 29.508 29.041 0.467 RESID 40 (E): H 8.672 8.672 7.614 1.058 RESID 41 (Q): N 118.662 118.662 118.688 -0.026 RESID 41 (Q): HA 3.958 3.958 3.867 0.091 RESID 41 (Q): C 178.675 178.675 178.440 0.235 RESID 41 (Q): CA 58.594 58.594 58.846 -0.252 RESID 41 (Q): CB 28.396 28.396 28.552 -0.156 RESID 41 (Q): H 8.264 8.264 7.782 0.482 RESID 42 (L): N 121.044 121.044 119.901 1.143 RESID 42 (L): HA 4.009 4.009 4.056 -0.047 RESID 42 (L): C 179.727 179.727 177.879 1.848 RESID 42 (L): CA 57.600 57.600 56.957 0.643 RESID 42 (L): CB 42.752 42.752 41.439 1.313 RESID 42 (L): H 7.909 7.909 7.677 0.232 RESID 43 (A): N 124.342 124.342 122.199 2.143 RESID 43 (A): HA 3.697 3.697 4.178 -0.481 RESID 43 (A): C 179.056 179.056 179.102 -0.046 RESID 43 (A): CA 55.561 55.561 54.934 0.627 RESID 43 (A): CB 17.186 17.186 18.710 -1.524 RESID 43 (A): H 8.647 8.647 7.967 0.680 RESID 44 (M): N 115.878 115.878 114.444 1.434 RESID 44 (M): HA 4.262 4.262 4.365 -0.103 RESID 44 (M): C 179.154 179.154 178.138 1.016 RESID 44 (M): CA 58.569 58.569 56.687 1.883 RESID 44 (M): CB 32.138 32.138 32.095 0.043 RESID 44 (M): H 7.926 7.926 7.515 0.411 RESID 45 (R): N 116.503 116.503 120.446 -3.943 RESID 45 (R): HA 4.402 4.402 4.226 0.176 RESID 45 (R): C 177.591 177.591 178.523 -0.932 RESID 45 (R): CA 58.315 58.315 58.442 -0.127 RESID 45 (R): CB 30.909 30.909 29.903 1.006 RESID 45 (R): H 7.903 7.903 8.015 -0.112 RESID 46 (T): N 105.711 105.711 108.379 -2.668 RESID 46 (T): HA 4.501 4.501 4.408 0.093 RESID 46 (T): C 174.417 174.417 174.780 -0.363 RESID 46 (T): CA 61.808 61.808 62.470 -0.662 RESID 46 (T): CB 70.714 70.714 69.813 0.901 RESID 46 (T): H 7.662 7.662 7.951 -0.289 RESID 47 (D): N 120.391 120.391 119.164 1.227 RESID 47 (D): HA 4.472 4.472 4.403 0.069 RESID 47 (D): C 174.537 174.537 175.199 -0.662 RESID 47 (D): CA 55.933 55.933 55.553 0.380 RESID 47 (D): CB 39.565 39.565 40.109 -0.544 RESID 47 (D): H 7.922 7.922 7.990 -0.068 RESID 48 (L): N 118.406 118.406 119.979 -1.573 RESID 48 (L): HA 4.891 4.891 4.614 0.277 RESID 48 (L): C 176.180 176.180 177.193 -1.013 RESID 48 (L): CA 52.943 52.943 54.394 -1.451 RESID 48 (L): CB 46.638 46.638 43.173 3.465 RESID 48 (L): H 8.072 8.072 7.482 0.589 RESID 49 (T): N 106.891 106.891 113.534 -6.643 RESID 49 (T): HA 4.597 4.597 4.219 0.378 RESID 49 (T): C 175.667 175.667 175.789 -0.122 RESID 49 (T): CA 59.573 59.573 61.712 -2.139 RESID 49 (T): CB 71.085 71.085 70.285 0.800 RESID 49 (T): H 7.071 7.071 8.355 -1.284 RESID 50 (E): N 124.013 124.013 122.594 1.419 RESID 50 (E): HA 3.721 3.721 3.940 -0.219 RESID 50 (E): C 178.112 178.112 178.811 -0.699 RESID 50 (E): CA 60.982 60.982 60.117 0.865 RESID 50 (E): CB 28.654 28.654 29.403 -0.749 RESID 50 (E): H 9.271 9.271 8.999 0.272 RESID 51 (A): N 119.708 119.708 120.228 -0.520 RESID 51 (A): HA 4.108 4.108 4.289 -0.181 RESID 51 (A): C 180.493 180.493 179.959 0.534 RESID 51 (A): CA 55.200 55.200 54.484 0.716 RESID 51 (A): CB 18.397 18.397 18.444 -0.047 RESID 51 (A): H 8.377 8.377 8.350 0.027 RESID 52 (R): N 117.740 117.740 119.572 -1.832 RESID 52 (R): HA 4.213 4.213 4.334 -0.121 RESID 52 (R): C 179.734 179.734 178.751 0.983 RESID 52 (R): CA 59.006 59.006 58.229 0.777 RESID 52 (R): CB 30.626 30.626 30.109 0.517 RESID 52 (R): H 7.756 7.756 7.644 0.112 RESID 53 (V): N 120.607 120.607 120.331 0.276 RESID 53 (V): HA 3.706 3.706 3.746 -0.040 RESID 53 (V): C 177.734 177.734 177.917 -0.183 RESID 53 (V): CA 67.350 67.350 66.629 0.721 RESID 53 (V): CB 31.900 31.900 31.159 0.741 RESID 53 (V): H 8.206 8.206 8.427 -0.221 RESID 54 (Q): N 119.441 119.441 119.712 -0.271 RESID 54 (Q): HA 4.401 4.401 4.044 0.357 RESID 54 (Q): C 179.055 179.055 178.422 0.633 RESID 54 (Q): CA 60.036 60.036 59.434 0.602 RESID 54 (Q): CB 28.509 28.509 28.676 -0.167 RESID 54 (Q): H 8.747 8.747 7.916 0.831 RESID 55 (V): N 119.951 119.951 119.239 0.712 RESID 55 (V): HA 3.783 3.783 3.735 0.048 RESID 55 (V): C 177.751 177.751 177.839 -0.088 RESID 55 (V): CA 66.575 66.575 66.821 -0.246 RESID 55 (V): CB 32.017 32.017 31.430 0.587 RESID 55 (V): H 7.973 7.973 7.664 0.309 RESID 56 (W): N 121.386 121.386 121.588 -0.202 RESID 56 (W): HA 4.075 4.075 4.176 -0.101 RESID 56 (W): C 179.849 179.849 178.232 1.617 RESID 56 (W): CA 63.249 63.249 61.600 1.649 RESID 56 (W): CB 28.266 28.266 29.448 -1.182 RESID 56 (W): H 8.351 8.351 7.667 0.684 RESID 57 (F): N 118.444 118.444 116.797 1.647 RESID 57 (F): HA 3.629 3.629 3.843 -0.214 RESID 57 (F): C 178.058 178.058 178.246 -0.188 RESID 57 (F): CA 63.831 63.831 62.005 1.826 RESID 57 (F): CB 39.161 39.161 38.674 0.487 RESID 57 (F): H 8.924 8.924 8.435 0.488 RESID 58 (Q): N 119.552 119.552 118.841 0.711 RESID 58 (Q): HA 3.958 3.958 4.092 -0.134 RESID 58 (Q): C 179.475 179.475 178.767 0.708 RESID 58 (Q): CA 59.730 59.730 58.812 0.918 RESID 58 (Q): CB 28.108 28.108 28.170 -0.062 RESID 58 (Q): H 8.322 8.322 8.341 -0.019 RESID 59 (N): N 119.095 119.095 117.996 1.099 RESID 59 (N): HA 4.344 4.344 4.500 -0.156 RESID 59 (N): C 177.212 177.212 177.626 -0.414 RESID 59 (N): CA 55.536 55.536 55.593 -0.057 RESID 59 (N): CB 37.920 37.920 38.508 -0.588 RESID 59 (N): H 8.158 8.158 7.840 0.318 RESID 60 (R): N 124.480 124.480 121.651 2.829 RESID 60 (R): HA 3.383 3.383 3.752 -0.369 RESID 60 (R): C 179.622 179.622 177.949 1.673 RESID 60 (R): CA 56.532 56.532 57.518 -0.986 RESID 60 (R): CB 27.904 27.904 29.018 -1.114 RESID 60 (R): H 8.494 8.494 7.801 0.693 RESID 61 (R): N 118.870 118.870 119.301 -0.431 RESID 61 (R): HA 3.946 3.946 4.123 -0.177 RESID 61 (R): C 178.392 178.392 178.700 -0.308 RESID 61 (R): CA 60.599 60.599 59.372 1.227 RESID 61 (R): CB 31.546 31.546 30.013 1.533 RESID 61 (R): H 8.310 8.310 7.883 0.427 RESID 62 (A): N 121.373 121.373 122.018 -0.645 RESID 62 (A): HA 4.163 4.163 4.142 0.021 RESID 62 (A): C 179.899 179.899 178.936 0.963 RESID 62 (A): CA 55.109 55.109 55.018 0.091 RESID 62 (A): CB 17.754 17.754 18.166 -0.412 RESID 62 (A): H 7.382 7.382 7.620 -0.238 RESID 63 (K): N 118.540 118.540 118.803 -0.263 RESID 63 (K): HA 3.986 3.986 3.986 0.000 RESID 63 (K): C 178.259 178.259 179.261 -1.002 RESID 63 (K): CA 58.727 58.727 58.863 -0.136 RESID 63 (K): CB 32.634 32.634 32.268 0.366 RESID 63 (K): H 7.573 7.573 7.667 -0.094 RESID 64 (W): N 121.094 121.094 120.061 1.033 RESID 64 (W): HA 4.436 4.436 4.504 -0.068 RESID 64 (W): C 177.662 177.662 177.236 0.426 RESID 64 (W): CA 60.130 60.130 59.675 0.455 RESID 64 (W): CB 29.138 29.138 30.075 -0.937 RESID 64 (W): H 8.032 8.032 8.075 -0.043 RESID 65 (R): N 118.674 118.674 119.272 -0.598 RESID 65 (R): HA 3.783 3.783 4.031 -0.248 RESID 65 (R): C 177.342 177.342 175.772 1.570 RESID 65 (R): CA 58.290 58.290 57.476 0.814 RESID 65 (R): CB 30.580 30.580 31.367 -0.787 RESID 65 (R): H 8.232 8.232 7.509 0.723 RESID 66 (K): N 118.567 118.567 117.803 0.764 RESID 66 (K): HA 4.122 4.122 4.406 -0.284 RESID 66 (K): C 177.060 177.060 174.836 2.224 RESID 66 (K): CA 57.389 57.389 55.107 2.282 RESID 66 (K): CB 32.659 32.659 34.424 -1.765 RESID 66 (K): H 7.591 7.591 8.081 -0.490 RESID 67 (R): N 119.185 119.185 125.258 -6.073 RESID 67 (R): HA 4.183 4.183 4.156 0.027 RESID 67 (R): C 176.830 176.830 176.082 0.748 RESID 67 (R): CA 56.879 56.879 56.558 0.321 RESID 67 (R): CB 30.226 30.226 29.366 0.860 RESID 67 (R): H 7.722 7.722 8.469 -0.747 RESID 68 (E): N 120.614 120.614 123.947 -3.333 RESID 68 (E): HA 4.087 4.087 4.149 -0.062 RESID 68 (E): C 176.803 176.803 176.691 0.112 RESID 68 (E): CA 57.076 57.076 56.888 0.188 RESID 68 (E): CB 30.099 30.099 30.594 -0.495 RESID 68 (E): H 8.157 8.157 8.434 -0.277 RESID 69 (R): N 120.012 120.012 127.351 -7.339 RESID 69 (R): C 176.270 176.270 174.510 1.760 RESID 69 (R): CA 66.543 66.543 55.319 11.224 RESID 69 (R): CB 32.203 32.203 30.695 1.508 RESID 69 (R): H 7.974 7.974 8.545 -0.571 RESID 70 (F): HA 4.577 4.577 4.886 -0.309 RESID 70 (F): CA 58.021 58.021 56.947 1.074 RESID 70 (F): CB 39.295 39.295 40.393 -1.098 N HA C CA CB H RESID 17 (T): -2.738 0.007 -0.411 -0.747 0.074 0.242 RESID 18 (S): ----- -0.083 0.197 -0.160 -0.621 ----- RESID 19 (Y): -1.838 -0.190 -0.943 -0.313 0.303 -0.164 RESID 20 (Q): -1.438 -0.350 -0.699 0.383 -0.900 -0.224 RESID 21 (L): -2.818 -0.083 -0.226 0.518 0.312 0.058 RESID 22 (E): -0.999 -0.000 0.770 -0.313 0.190 0.565 RESID 23 (E): -1.305 -0.209 0.153 0.018 0.192 0.176 RESID 24 (L): 2.709 -0.194 -1.125 0.609 -2.274 -0.149 RESID 25 (E): -0.118 0.051 -0.168 -0.666 -0.348 0.425 RESID 26 (K): -2.353 -0.086 1.115 0.254 0.315 -0.223 RESID 27 (V): -1.033 0.159 -0.880 0.858 -0.692 -0.629 RESID 28 (F): 2.395 -0.073 -1.225 1.006 -0.594 0.650 RESID 29 (Q): -5.638 -0.189 -0.287 0.082 -0.304 0.093 RESID 30 (K): 0.181 0.158 -0.252 -0.647 0.176 -0.299 RESID 31 (T): 3.686 -0.114 -2.820 -2.300 -0.050 1.097 RESID 32 (H): -2.809 0.448 -0.547 -1.699 1.536 -0.126 RESID 33 (Y): -4.346 -0.065 -1.043 0.527 0.094 0.525 RESID 34 (P): ----- -0.035 0.618 -0.678 -1.252 ----- RESID 35 (D): -0.613 -0.029 -2.326 -2.169 -0.603 0.461 RESID 36 (V): -2.654 -0.327 -0.822 0.689 -0.643 -0.097 RESID 37 (Y): 0.687 -0.076 1.243 -0.145 -0.168 -0.727 RESID 38 (A): -0.059 -0.181 2.368 0.315 0.032 0.005 RESID 39 (R): -0.394 -0.145 -0.724 1.581 1.255 0.573 RESID 40 (E): 1.455 -0.064 0.823 0.936 0.467 1.058 RESID 41 (Q): -0.026 0.091 0.235 -0.252 -0.156 0.482 RESID 42 (L): 1.143 -0.047 1.848 0.643 1.313 0.232 RESID 43 (A): 2.143 -0.481 -0.046 0.627 -1.524 0.680 RESID 44 (M): 1.434 -0.103 1.016 1.883 0.043 0.411 RESID 45 (R): -3.943 0.176 -0.932 -0.127 1.006 -0.112 RESID 46 (T): -2.668 0.093 -0.363 -0.662 0.901 -0.289 RESID 47 (D): 1.227 0.069 -0.662 0.380 -0.544 -0.068 RESID 48 (L): -1.573 0.277 -1.013 -1.451 3.465 0.589 RESID 49 (T): -6.643 0.378 -0.122 -2.139 0.800 -1.284 RESID 50 (E): 1.419 -0.219 -0.699 0.865 -0.749 0.272 RESID 51 (A): -0.520 -0.181 0.534 0.716 -0.047 0.027 RESID 52 (R): -1.832 -0.121 0.983 0.777 0.517 0.112 RESID 53 (V): 0.276 -0.040 -0.183 0.721 0.741 -0.221 RESID 54 (Q): -0.271 0.357 0.633 0.602 -0.167 0.831 RESID 55 (V): 0.712 0.048 -0.088 -0.246 0.587 0.309 RESID 56 (W): -0.202 -0.101 1.617 1.649 -1.182 0.684 RESID 57 (F): 1.647 -0.214 -0.188 1.826 0.487 0.488 RESID 58 (Q): 0.711 -0.134 0.708 0.918 -0.062 -0.019 RESID 59 (N): 1.099 -0.156 -0.414 -0.057 -0.588 0.318 RESID 60 (R): 2.829 -0.369 1.673 -0.986 -1.114 0.693 RESID 61 (R): -0.431 -0.177 -0.308 1.227 1.533 0.427 RESID 62 (A): -0.645 0.021 0.963 0.091 -0.412 -0.238 RESID 63 (K): -0.263 0.000 -1.002 -0.136 0.366 -0.094 RESID 64 (W): 1.033 -0.068 0.426 0.455 -0.937 -0.043 RESID 65 (R): -0.598 -0.248 1.570 0.814 -0.787 0.723 RESID 66 (K): 0.764 -0.284 2.224 2.282 -1.765 -0.490 RESID 67 (R): -6.073 0.027 0.748 0.321 0.860 -0.747 RESID 68 (E): -3.333 -0.062 0.112 0.188 -0.495 -0.277 RESID 69 (R): -7.339 ----- 1.760 11.224 1.508 -0.571 RESID 70 (F): ----- -0.309 ----- 1.074 -1.098 ----- DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 51 Average Difference: 0.784 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 54 Average Difference: 0.070 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 54 Average Difference: -0.075 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.821 ppm Count: 55 Average Difference: -0.418 +/- 1.789 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 55 Average Difference: 0.011 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 52 Average Difference: -0.138 +/- 0.499 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 5.217 -0.217 RESID 16 (F): C 176.744 176.744 176.662 0.082 RESID 16 (F): CA 57.425 57.425 56.055 1.370 RESID 16 (F): CB 41.475 41.475 41.504 -0.029 RESID 16 (F): H 9.114 9.114 7.828 1.286 RESID 17 (T): N 113.394 113.394 115.955 -2.561 RESID 17 (T): HA 4.552 4.552 4.488 0.064 RESID 17 (T): C 175.352 175.352 175.658 -0.306 RESID 17 (T): CA 60.392 60.392 61.117 -0.725 RESID 17 (T): CB 71.013 71.013 71.011 0.002 RESID 17 (T): H 9.106 9.106 9.009 0.097 RESID 18 (S): HA 4.146 4.146 4.212 -0.066 RESID 18 (S): C 176.860 176.860 176.494 0.366 RESID 18 (S): CA 62.173 62.173 62.125 0.048 RESID 18 (S): CB 62.172 62.172 62.712 -0.540 RESID 19 (Y): N 121.561 121.561 122.163 -0.602 RESID 19 (Y): HA 4.340 4.340 4.177 0.163 RESID 19 (Y): C 176.860 176.860 178.192 -1.332 RESID 19 (Y): CA 60.736 60.736 61.244 -0.508 RESID 19 (Y): CB 38.557 38.557 38.058 0.499 RESID 19 (Y): H 8.145 8.145 8.452 -0.307 RESID 20 (Q): N 116.967 116.967 117.812 -0.845 RESID 20 (Q): HA 3.359 3.359 3.632 -0.273 RESID 20 (Q): C 177.344 177.344 178.216 -0.872 RESID 20 (Q): CA 59.633 59.633 59.075 0.558 RESID 20 (Q): CB 27.866 27.866 28.750 -0.885 RESID 20 (Q): H 7.545 7.545 7.714 -0.169 RESID 21 (L): N 115.751 115.751 119.499 -3.748 RESID 21 (L): HA 3.532 3.532 3.493 0.039 RESID 21 (L): C 178.858 178.858 179.069 -0.211 RESID 21 (L): CA 57.774 57.774 57.738 0.036 RESID 21 (L): CB 41.660 41.660 41.566 0.094 RESID 21 (L): H 8.116 8.116 8.161 -0.045 RESID 22 (E): N 118.939 118.939 118.874 0.065 RESID 22 (E): HA 3.876 3.876 3.959 -0.083 RESID 22 (E): C 179.617 179.617 179.315 0.302 RESID 22 (E): CA 59.244 59.244 59.474 -0.230 RESID 22 (E): CB 29.454 29.454 29.348 0.107 RESID 22 (E): H 8.108 8.108 8.044 0.064 RESID 23 (E): N 117.643 117.643 119.626 -1.983 RESID 23 (E): HA 3.699 3.699 3.955 -0.256 RESID 23 (E): C 179.328 179.328 179.111 0.217 RESID 23 (E): CA 58.616 58.616 58.661 -0.045 RESID 23 (E): CB 29.191 29.191 29.145 0.046 RESID 23 (E): H 7.631 7.631 7.588 0.043 RESID 24 (L): N 122.218 122.218 119.799 2.419 RESID 24 (L): HA 3.490 3.490 3.672 -0.182 RESID 24 (L): C 177.731 177.731 178.659 -0.928 RESID 24 (L): CA 58.732 58.732 57.927 0.805 RESID 24 (L): CB 38.207 38.207 40.721 -2.514 RESID 24 (L): H 7.995 7.995 8.044 -0.049 RESID 25 (E): N 118.406 118.406 118.598 -0.192 RESID 25 (E): HA 4.278 4.278 4.122 0.156 RESID 25 (E): C 179.059 179.059 178.604 0.455 RESID 25 (E): CA 58.612 58.612 59.244 -0.632 RESID 25 (E): CB 28.957 28.957 29.525 -0.568 RESID 25 (E): H 7.833 7.833 7.784 0.049 RESID 26 (K): N 118.033 118.033 119.858 -1.825 RESID 26 (K): HA 3.978 3.978 4.043 -0.065 RESID 26 (K): C 180.388 180.388 179.217 1.171 RESID 26 (K): CA 59.919 59.919 59.456 0.463 RESID 26 (K): CB 32.821 32.821 32.302 0.519 RESID 26 (K): H 7.795 7.795 7.825 -0.030 RESID 27 (V): N 118.207 118.207 118.527 -0.320 RESID 27 (V): HA 3.853 3.853 3.781 0.072 RESID 27 (V): C 177.057 177.057 177.863 -0.806 RESID 27 (V): CA 66.944 66.944 65.372 1.572 RESID 27 (V): CB 31.034 31.034 31.931 -0.897 RESID 27 (V): H 7.316 7.316 7.497 -0.181 RESID 28 (F): N 122.791 122.791 121.213 1.578 RESID 28 (F): HA 4.744 4.744 4.818 -0.074 RESID 28 (F): C 175.721 175.721 176.679 -0.958 RESID 28 (F): CA 61.452 61.452 60.221 1.231 RESID 28 (F): CB 38.872 38.872 39.262 -0.390 RESID 28 (F): H 8.540 8.540 7.874 0.666 RESID 29 (Q): N 112.048 112.048 117.069 -5.021 RESID 29 (Q): HA 3.843 3.843 4.012 -0.169 RESID 29 (Q): C 177.467 177.467 177.331 0.136 RESID 29 (Q): CA 57.595 57.595 57.680 -0.085 RESID 29 (Q): CB 28.204 28.204 28.442 -0.237 RESID 29 (Q): H 8.129 8.129 8.230 -0.101 RESID 30 (K): N 118.854 118.854 117.399 1.455 RESID 30 (K): HA 4.260 4.260 4.266 -0.006 RESID 30 (K): C 176.920 176.920 177.102 -0.182 RESID 30 (K): CA 57.449 57.449 57.275 0.174 RESID 30 (K): CB 33.450 33.450 33.623 -0.173 RESID 30 (K): H 7.599 7.599 7.630 -0.031 RESID 31 (T): N 115.210 115.210 111.808 3.402 RESID 31 (T): HA 4.279 4.279 4.427 -0.148 RESID 31 (T): C 171.092 171.092 173.078 -1.986 RESID 31 (T): CA 59.113 59.113 60.489 -1.375 RESID 31 (T): CB 69.375 69.375 69.944 -0.569 RESID 31 (T): H 8.840 8.840 7.972 0.868 RESID 32 (H): N 123.048 123.048 124.020 -0.972 RESID 32 (H): HA 4.343 4.343 4.238 0.105 RESID 32 (H): C 174.598 174.598 174.667 -0.069 RESID 32 (H): CA 55.323 55.323 57.706 -2.383 RESID 32 (H): CB 30.975 30.975 29.688 1.287 RESID 32 (H): H 8.342 8.342 8.895 -0.553 RESID 33 (Y): N 114.650 114.650 116.052 -1.402 RESID 33 (Y): HA 4.703 4.703 5.009 -0.306 RESID 33 (Y): C 172.558 172.558 172.628 -0.070 RESID 33 (Y): CA 55.146 55.146 53.641 1.505 RESID 33 (Y): CB 38.868 38.868 38.423 0.445 RESID 33 (Y): H 8.109 8.109 7.555 0.554 RESID 34 (P): HA 4.273 4.273 4.185 0.088 RESID 34 (P): C 177.097 177.097 176.255 0.842 RESID 34 (P): CA 62.413 62.413 62.418 -0.005 RESID 34 (P): CB 30.790 30.790 32.371 -1.581 RESID 35 (D): N 124.197 124.197 124.491 -0.294 RESID 35 (D): HA 4.447 4.447 4.426 0.021 RESID 35 (D): C 175.603 175.603 177.598 -1.995 RESID 35 (D): CA 52.685 52.685 54.535 -1.850 RESID 35 (D): CB 40.952 40.952 41.576 -0.624 RESID 35 (D): H 8.547 8.547 8.105 0.442 RESID 36 (V): N 118.006 118.006 121.405 -3.399 RESID 36 (V): HA 3.473 3.473 3.762 -0.289 RESID 36 (V): C 176.268 176.268 177.186 -0.918 RESID 36 (V): CA 66.404 66.404 65.766 0.638 RESID 36 (V): CB 31.419 31.419 32.078 -0.659 RESID 36 (V): H 8.281 8.281 8.393 -0.112 RESID 37 (Y): N 121.225 121.225 120.520 0.705 RESID 37 (Y): HA 4.305 4.305 4.369 -0.064 RESID 37 (Y): C 178.136 178.136 176.629 1.507 RESID 37 (Y): CA 60.808 60.808 60.978 -0.171 RESID 37 (Y): CB 37.392 37.392 37.489 -0.097 RESID 37 (Y): H 7.423 7.423 8.191 -0.768 RESID 38 (A): N 122.550 122.550 122.279 0.271 RESID 38 (A): HA 4.071 4.071 3.972 0.099 RESID 38 (A): C 182.258 182.258 179.845 2.413 RESID 38 (A): CA 54.885 54.885 55.027 -0.142 RESID 38 (A): CB 18.336 18.336 17.960 0.376 RESID 38 (A): H 8.376 8.376 8.352 0.024 RESID 39 (R): N 117.400 117.400 117.664 -0.264 RESID 39 (R): HA 3.834 3.834 3.881 -0.047 RESID 39 (R): C 178.142 178.142 178.792 -0.650 RESID 39 (R): CA 60.991 60.991 59.499 1.492 RESID 39 (R): CB 31.335 31.335 29.902 1.433 RESID 39 (R): H 8.699 8.699 7.944 0.755 RESID 40 (E): N 121.231 121.231 119.484 1.747 RESID 40 (E): HA 3.943 3.943 3.911 0.032 RESID 40 (E): C 179.598 179.598 178.844 0.754 RESID 40 (E): CA 59.805 59.805 58.859 0.946 RESID 40 (E): CB 29.508 29.508 28.579 0.929 RESID 40 (E): H 8.672 8.672 7.616 1.056 RESID 41 (Q): N 118.662 118.662 117.528 1.134 RESID 41 (Q): HA 3.958 3.958 3.956 0.002 RESID 41 (Q): C 178.675 178.675 178.582 0.093 RESID 41 (Q): CA 58.594 58.594 58.050 0.544 RESID 41 (Q): CB 28.396 28.396 28.200 0.196 RESID 41 (Q): H 8.264 8.264 7.396 0.868 RESID 42 (L): N 121.044 121.044 120.650 0.394 RESID 42 (L): HA 4.009 4.009 4.030 -0.021 RESID 42 (L): C 179.727 179.727 178.097 1.630 RESID 42 (L): CA 57.600 57.600 57.201 0.399 RESID 42 (L): CB 42.752 42.752 41.374 1.378 RESID 42 (L): H 7.909 7.909 7.547 0.362 RESID 43 (A): N 124.342 124.342 122.295 2.047 RESID 43 (A): HA 3.697 3.697 4.205 -0.508 RESID 43 (A): C 179.056 179.056 179.840 -0.784 RESID 43 (A): CA 55.561 55.561 54.566 0.996 RESID 43 (A): CB 17.186 17.186 18.692 -1.506 RESID 43 (A): H 8.647 8.647 8.178 0.469 RESID 44 (M): N 115.878 115.878 115.561 0.317 RESID 44 (M): HA 4.262 4.262 4.271 -0.009 RESID 44 (M): C 179.154 179.154 178.093 1.061 RESID 44 (M): CA 58.569 58.569 56.748 1.821 RESID 44 (M): CB 32.138 32.138 31.569 0.569 RESID 44 (M): H 7.926 7.926 8.002 -0.076 RESID 45 (R): N 116.503 116.503 119.149 -2.646 RESID 45 (R): HA 4.402 4.402 4.371 0.031 RESID 45 (R): C 177.591 177.591 178.771 -1.180 RESID 45 (R): CA 58.315 58.315 58.386 -0.072 RESID 45 (R): CB 30.909 30.909 30.705 0.204 RESID 45 (R): H 7.903 7.903 7.690 0.213 RESID 46 (T): N 105.711 105.711 109.839 -4.128 RESID 46 (T): HA 4.501 4.501 4.308 0.193 RESID 46 (T): C 174.417 174.417 174.787 -0.370 RESID 46 (T): CA 61.808 61.808 63.339 -1.531 RESID 46 (T): CB 70.714 70.714 69.210 1.504 RESID 46 (T): H 7.662 7.662 8.213 -0.551 RESID 47 (D): N 120.391 120.391 119.444 0.947 RESID 47 (D): HA 4.472 4.472 4.369 0.103 RESID 47 (D): C 174.537 174.537 175.381 -0.844 RESID 47 (D): CA 55.933 55.933 55.535 0.398 RESID 47 (D): CB 39.565 39.565 39.940 -0.374 RESID 47 (D): H 7.922 7.922 7.960 -0.038 RESID 48 (L): N 118.406 118.406 119.236 -0.830 RESID 48 (L): HA 4.891 4.891 4.501 0.390 RESID 48 (L): C 176.180 176.180 177.298 -1.118 RESID 48 (L): CA 52.943 52.943 54.151 -1.208 RESID 48 (L): CB 46.638 46.638 42.945 3.693 RESID 48 (L): H 8.072 8.072 7.444 0.628 RESID 49 (T): N 106.891 106.891 115.348 -8.457 RESID 49 (T): HA 4.597 4.597 4.397 0.200 RESID 49 (T): C 175.667 175.667 175.613 0.054 RESID 49 (T): CA 59.573 59.573 61.714 -2.141 RESID 49 (T): CB 71.085 71.085 69.910 1.175 RESID 49 (T): H 7.071 7.071 8.094 -1.023 RESID 50 (E): N 124.013 124.013 126.450 -2.437 RESID 50 (E): HA 3.721 3.721 3.838 -0.117 RESID 50 (E): C 178.112 178.112 178.178 -0.066 RESID 50 (E): CA 60.982 60.982 60.305 0.677 RESID 50 (E): CB 28.654 28.654 29.645 -0.991 RESID 50 (E): H 9.271 9.271 9.071 0.200 RESID 51 (A): N 119.708 119.708 120.256 -0.548 RESID 51 (A): HA 4.108 4.108 4.164 -0.056 RESID 51 (A): C 180.493 180.493 180.080 0.413 RESID 51 (A): CA 55.200 55.200 55.086 0.114 RESID 51 (A): CB 18.397 18.397 18.331 0.066 RESID 51 (A): H 8.377 8.377 8.312 0.065 RESID 52 (R): N 117.740 117.740 118.510 -0.770 RESID 52 (R): HA 4.213 4.213 4.317 -0.104 RESID 52 (R): C 179.734 179.734 179.066 0.668 RESID 52 (R): CA 59.006 59.006 58.516 0.490 RESID 52 (R): CB 30.626 30.626 29.670 0.956 RESID 52 (R): H 7.756 7.756 7.846 -0.090 RESID 53 (V): N 120.607 120.607 121.037 -0.430 RESID 53 (V): HA 3.706 3.706 3.773 -0.067 RESID 53 (V): C 177.734 177.734 177.971 -0.237 RESID 53 (V): CA 67.350 67.350 66.476 0.874 RESID 53 (V): CB 31.900 31.900 31.157 0.743 RESID 53 (V): H 8.206 8.206 8.152 0.054 RESID 54 (Q): N 119.441 119.441 119.065 0.376 RESID 54 (Q): HA 4.401 4.401 3.998 0.403 RESID 54 (Q): C 179.055 179.055 179.173 -0.118 RESID 54 (Q): CA 60.036 60.036 59.097 0.939 RESID 54 (Q): CB 28.509 28.509 28.696 -0.187 RESID 54 (Q): H 8.747 8.747 7.603 1.144 RESID 55 (V): N 119.951 119.951 119.299 0.652 RESID 55 (V): HA 3.783 3.783 3.822 -0.039 RESID 55 (V): C 177.751 177.751 177.371 0.380 RESID 55 (V): CA 66.575 66.575 67.155 -0.580 RESID 55 (V): CB 32.017 32.017 31.482 0.535 RESID 55 (V): H 7.973 7.973 8.376 -0.403 RESID 56 (W): N 121.386 121.386 121.897 -0.511 RESID 56 (W): HA 4.075 4.075 4.193 -0.118 RESID 56 (W): C 179.849 179.849 178.154 1.695 RESID 56 (W): CA 63.249 63.249 61.591 1.658 RESID 56 (W): CB 28.266 28.266 29.410 -1.145 RESID 56 (W): H 8.351 8.351 7.716 0.635 RESID 57 (F): N 118.444 118.444 116.945 1.499 RESID 57 (F): HA 3.629 3.629 3.912 -0.283 RESID 57 (F): C 178.058 178.058 178.200 -0.142 RESID 57 (F): CA 63.831 63.831 62.061 1.770 RESID 57 (F): CB 39.161 39.161 38.531 0.630 RESID 57 (F): H 8.924 8.924 8.321 0.603 RESID 58 (Q): N 119.552 119.552 118.533 1.019 RESID 58 (Q): HA 3.958 3.958 3.970 -0.012 RESID 58 (Q): C 179.475 179.475 178.466 1.009 RESID 58 (Q): CA 59.730 59.730 59.461 0.269 RESID 58 (Q): CB 28.108 28.108 28.616 -0.508 RESID 58 (Q): H 8.322 8.322 7.869 0.453 RESID 59 (N): N 119.095 119.095 117.113 1.982 RESID 59 (N): HA 4.344 4.344 4.505 -0.161 RESID 59 (N): C 177.212 177.212 177.566 -0.354 RESID 59 (N): CA 55.536 55.536 55.543 -0.007 RESID 59 (N): CB 37.920 37.920 38.414 -0.494 RESID 59 (N): H 8.158 8.158 7.974 0.184 RESID 60 (R): N 124.480 124.480 121.128 3.352 RESID 60 (R): HA 3.383 3.383 3.753 -0.370 RESID 60 (R): C 179.622 179.622 178.109 1.513 RESID 60 (R): CA 56.532 56.532 57.430 -0.898 RESID 60 (R): CB 27.904 27.904 29.036 -1.132 RESID 60 (R): H 8.494 8.494 7.804 0.690 RESID 61 (R): N 118.870 118.870 119.050 -0.180 RESID 61 (R): HA 3.946 3.946 4.397 -0.451 RESID 61 (R): C 178.392 178.392 178.296 0.096 RESID 61 (R): CA 60.599 60.599 59.627 0.972 RESID 61 (R): CB 31.546 31.546 30.056 1.490 RESID 61 (R): H 8.310 8.310 8.134 0.176 RESID 62 (A): N 121.373 121.373 122.170 -0.797 RESID 62 (A): HA 4.163 4.163 4.186 -0.023 RESID 62 (A): C 179.899 179.899 178.816 1.083 RESID 62 (A): CA 55.109 55.109 55.205 -0.096 RESID 62 (A): CB 17.754 17.754 18.277 -0.523 RESID 62 (A): H 7.382 7.382 7.561 -0.179 RESID 63 (K): N 118.540 118.540 117.449 1.091 RESID 63 (K): HA 3.986 3.986 4.291 -0.305 RESID 63 (K): C 178.259 178.259 178.251 0.008 RESID 63 (K): CA 58.727 58.727 57.808 0.919 RESID 63 (K): CB 32.634 32.634 32.334 0.300 RESID 63 (K): H 7.573 7.573 7.361 0.212 RESID 64 (W): N 121.094 121.094 120.760 0.334 RESID 64 (W): HA 4.436 4.436 4.409 0.027 RESID 64 (W): C 177.662 177.662 176.939 0.723 RESID 64 (W): CA 60.130 60.130 59.436 0.694 RESID 64 (W): CB 29.138 29.138 30.036 -0.898 RESID 64 (W): H 8.032 8.032 7.893 0.140 RESID 65 (R): N 118.674 118.674 119.979 -1.305 RESID 65 (R): HA 3.783 3.783 3.838 -0.055 RESID 65 (R): C 177.342 177.342 175.905 1.437 RESID 65 (R): CA 58.290 58.290 56.140 2.150 RESID 65 (R): CB 30.580 30.580 29.832 0.748 RESID 65 (R): H 8.232 8.232 7.699 0.533 RESID 66 (K): N 118.567 118.567 125.421 -6.854 RESID 66 (K): HA 4.122 4.122 3.981 0.141 RESID 66 (K): C 177.060 177.060 176.402 0.658 RESID 66 (K): CA 57.389 57.389 56.636 0.753 RESID 66 (K): CB 32.659 32.659 32.904 -0.245 RESID 66 (K): H 7.591 7.591 8.128 -0.537 RESID 67 (R): N 119.185 119.185 124.741 -5.556 RESID 67 (R): HA 4.183 4.183 4.485 -0.302 RESID 67 (R): C 176.830 176.830 175.371 1.459 RESID 67 (R): CA 56.879 56.879 55.465 1.414 RESID 67 (R): CB 30.226 30.226 30.492 -0.266 RESID 67 (R): H 7.722 7.722 8.278 -0.556 RESID 68 (E): N 120.614 120.614 120.836 -0.222 RESID 68 (E): HA 4.087 4.087 3.828 0.259 RESID 68 (E): C 176.803 176.803 175.820 0.983 RESID 68 (E): CA 57.076 57.076 57.693 -0.617 RESID 68 (E): CB 30.099 30.099 29.301 0.798 RESID 68 (E): H 8.157 8.157 9.028 -0.871 RESID 69 (R): N 120.012 120.012 115.815 4.197 RESID 69 (R): C 176.270 176.270 175.577 0.693 RESID 69 (R): CA 66.543 66.543 56.987 9.556 RESID 69 (R): CB 32.203 32.203 27.773 4.430 RESID 69 (R): H 7.974 7.974 8.194 -0.220 RESID 70 (F): HA 4.577 4.577 4.032 0.545 RESID 70 (F): CA 58.021 58.021 59.144 -1.123 RESID 70 (F): CB 39.295 39.295 35.905 3.390 N HA C CA CB H RESID 17 (T): -2.561 0.064 -0.306 -0.725 0.002 0.097 RESID 18 (S): ----- -0.066 0.366 0.048 -0.540 ----- RESID 19 (Y): -0.602 0.163 -1.332 -0.508 0.499 -0.307 RESID 20 (Q): -0.845 -0.273 -0.872 0.558 -0.885 -0.169 RESID 21 (L): -3.748 0.039 -0.211 0.036 0.094 -0.045 RESID 22 (E): 0.065 -0.083 0.302 -0.230 0.107 0.064 RESID 23 (E): -1.983 -0.256 0.217 -0.045 0.046 0.043 RESID 24 (L): 2.419 -0.182 -0.928 0.805 -2.514 -0.049 RESID 25 (E): -0.192 0.156 0.455 -0.632 -0.568 0.049 RESID 26 (K): -1.825 -0.065 1.171 0.463 0.519 -0.030 RESID 27 (V): -0.320 0.072 -0.806 1.572 -0.897 -0.181 RESID 28 (F): 1.578 -0.074 -0.958 1.231 -0.390 0.666 RESID 29 (Q): -5.021 -0.169 0.136 -0.085 -0.237 -0.101 RESID 30 (K): 1.455 -0.006 -0.182 0.174 -0.173 -0.031 RESID 31 (T): 3.402 -0.148 -1.986 -1.375 -0.569 0.868 RESID 32 (H): -0.972 0.105 -0.069 -2.383 1.287 -0.553 RESID 33 (Y): -1.402 -0.306 -0.070 1.505 0.445 0.554 RESID 34 (P): ----- 0.088 0.842 -0.005 -1.581 ----- RESID 35 (D): -0.294 0.021 -1.995 -1.850 -0.624 0.442 RESID 36 (V): -3.399 -0.289 -0.918 0.638 -0.659 -0.112 RESID 37 (Y): 0.705 -0.064 1.507 -0.171 -0.097 -0.768 RESID 38 (A): 0.271 0.099 2.413 -0.142 0.376 0.024 RESID 39 (R): -0.264 -0.047 -0.650 1.492 1.433 0.755 RESID 40 (E): 1.747 0.032 0.754 0.946 0.929 1.056 RESID 41 (Q): 1.134 0.002 0.093 0.544 0.196 0.868 RESID 42 (L): 0.394 -0.021 1.630 0.399 1.378 0.362 RESID 43 (A): 2.047 -0.508 -0.784 0.996 -1.506 0.469 RESID 44 (M): 0.317 -0.009 1.061 1.821 0.569 -0.076 RESID 45 (R): -2.646 0.031 -1.180 -0.072 0.204 0.213 RESID 46 (T): -4.128 0.193 -0.370 -1.531 1.504 -0.551 RESID 47 (D): 0.947 0.103 -0.844 0.398 -0.374 -0.038 RESID 48 (L): -0.830 0.390 -1.118 -1.208 3.693 0.628 RESID 49 (T): -8.457 0.200 0.054 -2.141 1.175 -1.023 RESID 50 (E): -2.437 -0.117 -0.066 0.677 -0.991 0.200 RESID 51 (A): -0.548 -0.056 0.413 0.114 0.066 0.065 RESID 52 (R): -0.770 -0.104 0.668 0.490 0.956 -0.090 RESID 53 (V): -0.430 -0.067 -0.237 0.874 0.743 0.054 RESID 54 (Q): 0.376 0.403 -0.118 0.939 -0.187 1.144 RESID 55 (V): 0.652 -0.039 0.380 -0.580 0.535 -0.403 RESID 56 (W): -0.511 -0.118 1.695 1.658 -1.145 0.635 RESID 57 (F): 1.499 -0.283 -0.142 1.770 0.630 0.603 RESID 58 (Q): 1.019 -0.012 1.009 0.269 -0.508 0.453 RESID 59 (N): 1.982 -0.161 -0.354 -0.007 -0.494 0.184 RESID 60 (R): 3.352 -0.370 1.513 -0.898 -1.132 0.690 RESID 61 (R): -0.180 -0.451 0.096 0.972 1.490 0.176 RESID 62 (A): -0.797 -0.023 1.083 -0.096 -0.523 -0.179 RESID 63 (K): 1.091 -0.305 0.008 0.919 0.300 0.212 RESID 64 (W): 0.334 0.027 0.723 0.694 -0.898 0.140 RESID 65 (R): -1.305 -0.055 1.437 2.150 0.748 0.533 RESID 66 (K): -6.854 0.141 0.658 0.753 -0.245 -0.537 RESID 67 (R): -5.556 -0.302 1.459 1.414 -0.266 -0.556 RESID 68 (E): -0.222 0.259 0.983 -0.617 0.798 -0.871 RESID 69 (R): 4.197 ----- 0.693 9.556 4.430 -0.220 RESID 70 (F): ----- 0.545 ----- -1.123 3.390 ----- DATA CS_STAT_INFO N RMS: 2.516 ppm Count: 51 Average Difference: 0.551 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 54 Average Difference: 0.039 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 54 Average Difference: -0.137 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.653 ppm Count: 55 Average Difference: -0.397 +/- 1.620 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 55 Average Difference: -0.191 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 52 Average Difference: -0.128 +/- 0.505 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 5.313 -0.313 RESID 16 (F): C 176.744 176.744 175.432 1.312 RESID 16 (F): CA 57.425 57.425 56.037 1.388 RESID 16 (F): CB 41.475 41.475 43.124 -1.649 RESID 16 (F): H 9.114 9.114 7.539 1.575 RESID 17 (T): N 113.394 113.394 113.398 -0.004 RESID 17 (T): HA 4.552 4.552 4.768 -0.216 RESID 17 (T): C 175.352 175.352 175.848 -0.496 RESID 17 (T): CA 60.392 60.392 60.214 0.178 RESID 17 (T): CB 71.013 71.013 70.962 0.051 RESID 17 (T): H 9.106 9.106 8.859 0.247 RESID 18 (S): HA 4.146 4.146 4.185 -0.039 RESID 18 (S): C 176.860 176.860 176.258 0.602 RESID 18 (S): CA 62.173 62.173 61.835 0.338 RESID 18 (S): CB 62.172 62.172 62.873 -0.701 RESID 19 (Y): N 121.561 121.561 122.720 -1.159 RESID 19 (Y): HA 4.340 4.340 4.089 0.251 RESID 19 (Y): C 176.860 176.860 177.311 -0.451 RESID 19 (Y): CA 60.736 60.736 61.293 -0.557 RESID 19 (Y): CB 38.557 38.557 38.105 0.452 RESID 19 (Y): H 8.145 8.145 8.303 -0.158 RESID 20 (Q): N 116.967 116.967 117.862 -0.895 RESID 20 (Q): HA 3.359 3.359 3.623 -0.264 RESID 20 (Q): C 177.344 177.344 178.191 -0.847 RESID 20 (Q): CA 59.633 59.633 59.036 0.597 RESID 20 (Q): CB 27.866 27.866 28.765 -0.899 RESID 20 (Q): H 7.545 7.545 7.778 -0.233 RESID 21 (L): N 115.751 115.751 119.777 -4.026 RESID 21 (L): HA 3.532 3.532 3.483 0.049 RESID 21 (L): C 178.858 178.858 178.922 -0.064 RESID 21 (L): CA 57.774 57.774 57.750 0.024 RESID 21 (L): CB 41.660 41.660 41.567 0.093 RESID 21 (L): H 8.116 8.116 8.225 -0.109 RESID 22 (E): N 118.939 118.939 118.325 0.614 RESID 22 (E): HA 3.876 3.876 3.891 -0.015 RESID 22 (E): C 179.617 179.617 179.160 0.457 RESID 22 (E): CA 59.244 59.244 59.329 -0.085 RESID 22 (E): CB 29.454 29.454 29.352 0.102 RESID 22 (E): H 8.108 8.108 7.886 0.222 RESID 23 (E): N 117.643 117.643 119.424 -1.781 RESID 23 (E): HA 3.699 3.699 3.959 -0.260 RESID 23 (E): C 179.328 179.328 179.024 0.304 RESID 23 (E): CA 58.616 58.616 58.503 0.113 RESID 23 (E): CB 29.191 29.191 29.164 0.027 RESID 23 (E): H 7.631 7.631 7.456 0.175 RESID 24 (L): N 122.218 122.218 119.441 2.777 RESID 24 (L): HA 3.490 3.490 3.640 -0.150 RESID 24 (L): C 177.731 177.731 178.749 -1.018 RESID 24 (L): CA 58.732 58.732 57.939 0.793 RESID 24 (L): CB 38.207 38.207 40.477 -2.270 RESID 24 (L): H 7.995 7.995 7.914 0.081 RESID 25 (E): N 118.406 118.406 118.478 -0.072 RESID 25 (E): HA 4.278 4.278 4.144 0.134 RESID 25 (E): C 179.059 179.059 178.544 0.515 RESID 25 (E): CA 58.612 58.612 59.142 -0.530 RESID 25 (E): CB 28.957 28.957 29.453 -0.496 RESID 25 (E): H 7.833 7.833 7.882 -0.049 RESID 26 (K): N 118.033 118.033 120.101 -2.068 RESID 26 (K): HA 3.978 3.978 4.080 -0.102 RESID 26 (K): C 180.388 180.388 179.229 1.159 RESID 26 (K): CA 59.919 59.919 59.327 0.592 RESID 26 (K): CB 32.821 32.821 32.379 0.442 RESID 26 (K): H 7.795 7.795 7.585 0.210 RESID 27 (V): N 118.207 118.207 119.268 -1.061 RESID 27 (V): HA 3.853 3.853 3.734 0.119 RESID 27 (V): C 177.057 177.057 177.396 -0.339 RESID 27 (V): CA 66.944 66.944 65.938 1.006 RESID 27 (V): CB 31.034 31.034 31.884 -0.850 RESID 27 (V): H 7.316 7.316 7.653 -0.337 RESID 28 (F): N 122.791 122.791 120.774 2.017 RESID 28 (F): HA 4.744 4.744 4.766 -0.022 RESID 28 (F): C 175.721 175.721 176.569 -0.848 RESID 28 (F): CA 61.452 61.452 60.609 0.843 RESID 28 (F): CB 38.872 38.872 39.338 -0.466 RESID 28 (F): H 8.540 8.540 7.871 0.669 RESID 29 (Q): N 112.048 112.048 115.279 -3.231 RESID 29 (Q): HA 3.843 3.843 4.059 -0.216 RESID 29 (Q): C 177.467 177.467 177.626 -0.159 RESID 29 (Q): CA 57.595 57.595 57.445 0.150 RESID 29 (Q): CB 28.204 28.204 28.568 -0.364 RESID 29 (Q): H 8.129 8.129 8.149 -0.020 RESID 30 (K): N 118.854 118.854 117.882 0.972 RESID 30 (K): HA 4.260 4.260 4.338 -0.078 RESID 30 (K): C 176.920 176.920 177.420 -0.500 RESID 30 (K): CA 57.449 57.449 57.387 0.062 RESID 30 (K): CB 33.450 33.450 33.477 -0.027 RESID 30 (K): H 7.599 7.599 7.387 0.212 RESID 31 (T): N 115.210 115.210 113.442 1.768 RESID 31 (T): HA 4.279 4.279 4.420 -0.141 RESID 31 (T): C 171.092 171.092 174.170 -3.078 RESID 31 (T): CA 59.113 59.113 60.414 -1.301 RESID 31 (T): CB 69.375 69.375 70.072 -0.697 RESID 31 (T): H 8.840 8.840 8.157 0.683 RESID 32 (H): N 123.048 123.048 125.552 -2.504 RESID 32 (H): HA 4.343 4.343 4.580 -0.237 RESID 32 (H): C 174.598 174.598 174.638 -0.040 RESID 32 (H): CA 55.323 55.323 56.770 -1.448 RESID 32 (H): CB 30.975 30.975 30.225 0.750 RESID 32 (H): H 8.342 8.342 8.838 -0.496 RESID 33 (Y): N 114.650 114.650 117.221 -2.571 RESID 33 (Y): HA 4.703 4.703 4.857 -0.154 RESID 33 (Y): C 172.558 172.558 173.160 -0.602 RESID 33 (Y): CA 55.146 55.146 53.783 1.363 RESID 33 (Y): CB 38.868 38.868 37.809 1.059 RESID 33 (Y): H 8.109 8.109 7.438 0.671 RESID 34 (P): HA 4.273 4.273 4.272 0.001 RESID 34 (P): C 177.097 177.097 176.176 0.921 RESID 34 (P): CA 62.413 62.413 62.880 -0.467 RESID 34 (P): CB 30.790 30.790 31.996 -1.206 RESID 35 (D): N 124.197 124.197 124.262 -0.065 RESID 35 (D): HA 4.447 4.447 4.493 -0.046 RESID 35 (D): C 175.603 175.603 178.083 -2.480 RESID 35 (D): CA 52.685 52.685 54.565 -1.880 RESID 35 (D): CB 40.952 40.952 42.173 -1.221 RESID 35 (D): H 8.547 8.547 8.346 0.201 RESID 36 (V): N 118.006 118.006 121.530 -3.524 RESID 36 (V): HA 3.473 3.473 3.750 -0.277 RESID 36 (V): C 176.268 176.268 177.350 -1.082 RESID 36 (V): CA 66.404 66.404 66.608 -0.204 RESID 36 (V): CB 31.419 31.419 31.774 -0.355 RESID 36 (V): H 8.281 8.281 8.484 -0.203 RESID 37 (Y): N 121.225 121.225 119.885 1.340 RESID 37 (Y): HA 4.305 4.305 4.216 0.089 RESID 37 (Y): C 178.136 178.136 177.023 1.113 RESID 37 (Y): CA 60.808 60.808 61.499 -0.691 RESID 37 (Y): CB 37.392 37.392 37.916 -0.524 RESID 37 (Y): H 7.423 7.423 8.423 -1.000 RESID 38 (A): N 122.550 122.550 121.495 1.055 RESID 38 (A): HA 4.071 4.071 4.001 0.070 RESID 38 (A): C 182.258 182.258 179.921 2.337 RESID 38 (A): CA 54.885 54.885 54.683 0.202 RESID 38 (A): CB 18.336 18.336 18.026 0.310 RESID 38 (A): H 8.376 8.376 7.711 0.665 RESID 39 (R): N 117.400 117.400 118.387 -0.987 RESID 39 (R): HA 3.834 3.834 4.001 -0.167 RESID 39 (R): C 178.142 178.142 178.928 -0.786 RESID 39 (R): CA 60.991 60.991 58.440 2.551 RESID 39 (R): CB 31.335 31.335 29.482 1.853 RESID 39 (R): H 8.699 8.699 8.155 0.544 RESID 40 (E): N 121.231 121.231 119.825 1.406 RESID 40 (E): HA 3.943 3.943 4.014 -0.071 RESID 40 (E): C 179.598 179.598 179.059 0.539 RESID 40 (E): CA 59.805 59.805 59.300 0.505 RESID 40 (E): CB 29.508 29.508 28.877 0.631 RESID 40 (E): H 8.672 8.672 7.869 0.803 RESID 41 (Q): N 118.662 118.662 118.344 0.318 RESID 41 (Q): HA 3.958 3.958 3.907 0.051 RESID 41 (Q): C 178.675 178.675 178.742 -0.067 RESID 41 (Q): CA 58.594 58.594 58.404 0.190 RESID 41 (Q): CB 28.396 28.396 28.464 -0.068 RESID 41 (Q): H 8.264 8.264 7.480 0.784 RESID 42 (L): N 121.044 121.044 120.420 0.624 RESID 42 (L): HA 4.009 4.009 4.040 -0.031 RESID 42 (L): C 179.727 179.727 177.957 1.770 RESID 42 (L): CA 57.600 57.600 57.222 0.378 RESID 42 (L): CB 42.752 42.752 41.565 1.187 RESID 42 (L): H 7.909 7.909 7.525 0.384 RESID 43 (A): N 124.342 124.342 122.539 1.803 RESID 43 (A): HA 3.697 3.697 4.164 -0.467 RESID 43 (A): C 179.056 179.056 179.883 -0.827 RESID 43 (A): CA 55.561 55.561 54.636 0.925 RESID 43 (A): CB 17.186 17.186 18.638 -1.452 RESID 43 (A): H 8.647 8.647 8.043 0.604 RESID 44 (M): N 115.878 115.878 116.358 -0.480 RESID 44 (M): HA 4.262 4.262 4.160 0.102 RESID 44 (M): C 179.154 179.154 178.744 0.410 RESID 44 (M): CA 58.569 58.569 57.392 1.177 RESID 44 (M): CB 32.138 32.138 31.511 0.627 RESID 44 (M): H 7.926 7.926 8.007 -0.081 RESID 45 (R): N 116.503 116.503 117.705 -1.202 RESID 45 (R): HA 4.402 4.402 4.099 0.303 RESID 45 (R): C 177.591 177.591 179.181 -1.590 RESID 45 (R): CA 58.315 58.315 59.459 -1.145 RESID 45 (R): CB 30.909 30.909 30.427 0.482 RESID 45 (R): H 7.903 7.903 7.613 0.290 RESID 46 (T): N 105.711 105.711 108.938 -3.227 RESID 46 (T): HA 4.501 4.501 4.306 0.195 RESID 46 (T): C 174.417 174.417 174.795 -0.378 RESID 46 (T): CA 61.808 61.808 63.362 -1.554 RESID 46 (T): CB 70.714 70.714 69.029 1.685 RESID 46 (T): H 7.662 7.662 7.953 -0.291 RESID 47 (D): N 120.391 120.391 119.232 1.159 RESID 47 (D): HA 4.472 4.472 4.368 0.104 RESID 47 (D): C 174.537 174.537 175.649 -1.112 RESID 47 (D): CA 55.933 55.933 55.630 0.303 RESID 47 (D): CB 39.565 39.565 40.134 -0.569 RESID 47 (D): H 7.922 7.922 7.741 0.181 RESID 48 (L): N 118.406 118.406 117.441 0.965 RESID 48 (L): HA 4.891 4.891 4.595 0.296 RESID 48 (L): C 176.180 176.180 175.966 0.214 RESID 48 (L): CA 52.943 52.943 54.538 -1.595 RESID 48 (L): CB 46.638 46.638 43.777 2.861 RESID 48 (L): H 8.072 8.072 7.854 0.218 RESID 49 (T): N 106.891 106.891 113.401 -6.510 RESID 49 (T): HA 4.597 4.597 4.588 0.009 RESID 49 (T): C 175.667 175.667 175.415 0.252 RESID 49 (T): CA 59.573 59.573 60.287 -0.714 RESID 49 (T): CB 71.085 71.085 70.746 0.339 RESID 49 (T): H 7.071 7.071 8.082 -1.011 RESID 50 (E): N 124.013 124.013 122.560 1.453 RESID 50 (E): HA 3.721 3.721 4.044 -0.323 RESID 50 (E): C 178.112 178.112 178.854 -0.742 RESID 50 (E): CA 60.982 60.982 60.308 0.674 RESID 50 (E): CB 28.654 28.654 29.106 -0.452 RESID 50 (E): H 9.271 9.271 8.951 0.320 RESID 51 (A): N 119.708 119.708 120.800 -1.092 RESID 51 (A): HA 4.108 4.108 4.204 -0.096 RESID 51 (A): C 180.493 180.493 180.250 0.243 RESID 51 (A): CA 55.200 55.200 55.042 0.158 RESID 51 (A): CB 18.397 18.397 18.183 0.214 RESID 51 (A): H 8.377 8.377 8.462 -0.085 RESID 52 (R): N 117.740 117.740 119.038 -1.298 RESID 52 (R): HA 4.213 4.213 4.294 -0.081 RESID 52 (R): C 179.734 179.734 179.163 0.571 RESID 52 (R): CA 59.006 59.006 58.824 0.182 RESID 52 (R): CB 30.626 30.626 29.883 0.743 RESID 52 (R): H 7.756 7.756 7.739 0.017 RESID 53 (V): N 120.607 120.607 119.749 0.858 RESID 53 (V): HA 3.706 3.706 3.834 -0.128 RESID 53 (V): C 177.734 177.734 178.509 -0.775 RESID 53 (V): CA 67.350 67.350 66.124 1.226 RESID 53 (V): CB 31.900 31.900 30.903 0.997 RESID 53 (V): H 8.206 8.206 7.897 0.309 RESID 54 (Q): N 119.441 119.441 119.682 -0.241 RESID 54 (Q): HA 4.401 4.401 4.146 0.255 RESID 54 (Q): C 179.055 179.055 179.052 0.003 RESID 54 (Q): CA 60.036 60.036 59.017 1.019 RESID 54 (Q): CB 28.509 28.509 28.539 -0.030 RESID 54 (Q): H 8.747 8.747 8.388 0.359 RESID 55 (V): N 119.951 119.951 119.439 0.512 RESID 55 (V): HA 3.783 3.783 3.789 -0.006 RESID 55 (V): C 177.751 177.751 178.154 -0.403 RESID 55 (V): CA 66.575 66.575 66.864 -0.289 RESID 55 (V): CB 32.017 32.017 31.398 0.619 RESID 55 (V): H 7.973 7.973 8.097 -0.124 RESID 56 (W): N 121.386 121.386 121.894 -0.508 RESID 56 (W): HA 4.075 4.075 4.196 -0.121 RESID 56 (W): C 179.849 179.849 177.994 1.855 RESID 56 (W): CA 63.249 63.249 61.984 1.265 RESID 56 (W): CB 28.266 28.266 29.371 -1.105 RESID 56 (W): H 8.351 8.351 7.781 0.570 RESID 57 (F): N 118.444 118.444 117.496 0.948 RESID 57 (F): HA 3.629 3.629 3.982 -0.353 RESID 57 (F): C 178.058 178.058 178.326 -0.268 RESID 57 (F): CA 63.831 63.831 62.317 1.514 RESID 57 (F): CB 39.161 39.161 38.974 0.187 RESID 57 (F): H 8.924 8.924 8.066 0.858 RESID 58 (Q): N 119.552 119.552 118.065 1.487 RESID 58 (Q): HA 3.958 3.958 4.000 -0.042 RESID 58 (Q): C 179.475 179.475 178.727 0.748 RESID 58 (Q): CA 59.730 59.730 59.006 0.724 RESID 58 (Q): CB 28.108 28.108 28.182 -0.074 RESID 58 (Q): H 8.322 8.322 8.616 -0.294 RESID 59 (N): N 119.095 119.095 118.362 0.733 RESID 59 (N): HA 4.344 4.344 4.423 -0.079 RESID 59 (N): C 177.212 177.212 177.870 -0.658 RESID 59 (N): CA 55.536 55.536 55.927 -0.391 RESID 59 (N): CB 37.920 37.920 38.377 -0.457 RESID 59 (N): H 8.158 8.158 8.103 0.055 RESID 60 (R): N 124.480 124.480 119.476 5.004 RESID 60 (R): HA 3.383 3.383 3.902 -0.519 RESID 60 (R): C 179.622 179.622 179.083 0.539 RESID 60 (R): CA 56.532 56.532 57.870 -1.338 RESID 60 (R): CB 27.904 27.904 29.137 -1.233 RESID 60 (R): H 8.494 8.494 7.891 0.603 RESID 61 (R): N 118.870 118.870 118.614 0.256 RESID 61 (R): HA 3.946 3.946 4.434 -0.488 RESID 61 (R): C 178.392 178.392 178.127 0.265 RESID 61 (R): CA 60.599 60.599 58.854 1.745 RESID 61 (R): CB 31.546 31.546 30.208 1.338 RESID 61 (R): H 8.310 8.310 8.091 0.219 RESID 62 (A): N 121.373 121.373 122.573 -1.200 RESID 62 (A): HA 4.163 4.163 4.262 -0.099 RESID 62 (A): C 179.899 179.899 179.491 0.408 RESID 62 (A): CA 55.109 55.109 54.879 0.230 RESID 62 (A): CB 17.754 17.754 18.373 -0.619 RESID 62 (A): H 7.382 7.382 7.888 -0.506 RESID 63 (K): N 118.540 118.540 119.319 -0.779 RESID 63 (K): HA 3.986 3.986 4.105 -0.119 RESID 63 (K): C 178.259 178.259 178.954 -0.695 RESID 63 (K): CA 58.727 58.727 58.660 0.068 RESID 63 (K): CB 32.634 32.634 32.427 0.207 RESID 63 (K): H 7.573 7.573 7.703 -0.130 RESID 64 (W): N 121.094 121.094 120.731 0.363 RESID 64 (W): HA 4.436 4.436 4.501 -0.065 RESID 64 (W): C 177.662 177.662 177.602 0.060 RESID 64 (W): CA 60.130 60.130 60.870 -0.740 RESID 64 (W): CB 29.138 29.138 29.741 -0.602 RESID 64 (W): H 8.032 8.032 8.012 0.020 RESID 65 (R): N 118.674 118.674 117.737 0.937 RESID 65 (R): HA 3.783 3.783 3.992 -0.209 RESID 65 (R): C 177.342 177.342 175.527 1.815 RESID 65 (R): CA 58.290 58.290 56.797 1.493 RESID 65 (R): CB 30.580 30.580 30.653 -0.073 RESID 65 (R): H 8.232 8.232 7.565 0.667 RESID 66 (K): N 118.567 118.567 117.472 1.095 RESID 66 (K): HA 4.122 4.122 3.873 0.249 RESID 66 (K): C 177.060 177.060 175.398 1.662 RESID 66 (K): CA 57.389 57.389 56.620 0.769 RESID 66 (K): CB 32.659 32.659 30.680 1.979 RESID 66 (K): H 7.591 7.591 7.490 0.101 RESID 67 (R): N 119.185 119.185 124.460 -5.275 RESID 67 (R): HA 4.183 4.183 4.226 -0.043 RESID 67 (R): C 176.830 176.830 176.222 0.608 RESID 67 (R): CA 56.879 56.879 56.647 0.232 RESID 67 (R): CB 30.226 30.226 31.002 -0.776 RESID 67 (R): H 7.722 7.722 8.580 -0.858 RESID 68 (E): N 120.614 120.614 118.508 2.106 RESID 68 (E): HA 4.087 4.087 3.790 0.297 RESID 68 (E): C 176.803 176.803 176.291 0.512 RESID 68 (E): CA 57.076 57.076 57.070 0.006 RESID 68 (E): CB 30.099 30.099 27.484 2.615 RESID 68 (E): H 8.157 8.157 8.678 -0.521 RESID 69 (R): N 120.012 120.012 118.622 1.390 RESID 69 (R): C 176.270 176.270 176.796 -0.526 RESID 69 (R): CA 66.543 66.543 58.040 8.503 RESID 69 (R): CB 32.203 32.203 30.634 1.569 RESID 69 (R): H 7.974 7.974 8.645 -0.671 RESID 70 (F): HA 4.577 4.577 4.586 -0.009 RESID 70 (F): CA 58.021 58.021 57.156 0.866 RESID 70 (F): CB 39.295 39.295 39.386 -0.091 N HA C CA CB H RESID 17 (T): -0.004 -0.216 -0.496 0.178 0.051 0.247 RESID 18 (S): ----- -0.039 0.602 0.338 -0.701 ----- RESID 19 (Y): -1.159 0.251 -0.451 -0.557 0.452 -0.158 RESID 20 (Q): -0.895 -0.264 -0.847 0.597 -0.899 -0.233 RESID 21 (L): -4.026 0.049 -0.064 0.024 0.093 -0.109 RESID 22 (E): 0.614 -0.015 0.457 -0.085 0.102 0.222 RESID 23 (E): -1.781 -0.260 0.304 0.113 0.027 0.175 RESID 24 (L): 2.777 -0.150 -1.018 0.793 -2.270 0.081 RESID 25 (E): -0.072 0.134 0.515 -0.530 -0.496 -0.049 RESID 26 (K): -2.068 -0.102 1.159 0.592 0.442 0.210 RESID 27 (V): -1.061 0.119 -0.339 1.006 -0.850 -0.337 RESID 28 (F): 2.017 -0.022 -0.848 0.843 -0.466 0.669 RESID 29 (Q): -3.231 -0.216 -0.159 0.150 -0.364 -0.020 RESID 30 (K): 0.972 -0.078 -0.500 0.062 -0.027 0.212 RESID 31 (T): 1.768 -0.141 -3.078 -1.301 -0.697 0.683 RESID 32 (H): -2.504 -0.237 -0.040 -1.448 0.750 -0.496 RESID 33 (Y): -2.571 -0.154 -0.602 1.363 1.059 0.671 RESID 34 (P): ----- 0.001 0.921 -0.467 -1.206 ----- RESID 35 (D): -0.065 -0.046 -2.480 -1.880 -1.221 0.201 RESID 36 (V): -3.524 -0.277 -1.082 -0.204 -0.355 -0.203 RESID 37 (Y): 1.340 0.089 1.113 -0.691 -0.524 -1.000 RESID 38 (A): 1.055 0.070 2.337 0.202 0.310 0.665 RESID 39 (R): -0.987 -0.167 -0.786 2.551 1.853 0.544 RESID 40 (E): 1.406 -0.071 0.539 0.505 0.631 0.803 RESID 41 (Q): 0.318 0.051 -0.067 0.190 -0.068 0.784 RESID 42 (L): 0.624 -0.031 1.770 0.378 1.187 0.384 RESID 43 (A): 1.803 -0.467 -0.827 0.925 -1.452 0.604 RESID 44 (M): -0.480 0.102 0.410 1.177 0.627 -0.081 RESID 45 (R): -1.202 0.303 -1.590 -1.145 0.482 0.290 RESID 46 (T): -3.227 0.195 -0.378 -1.554 1.685 -0.291 RESID 47 (D): 1.159 0.104 -1.112 0.303 -0.569 0.181 RESID 48 (L): 0.965 0.296 0.214 -1.595 2.861 0.218 RESID 49 (T): -6.510 0.009 0.252 -0.714 0.339 -1.011 RESID 50 (E): 1.453 -0.323 -0.742 0.674 -0.452 0.320 RESID 51 (A): -1.092 -0.096 0.243 0.158 0.214 -0.085 RESID 52 (R): -1.298 -0.081 0.571 0.182 0.743 0.017 RESID 53 (V): 0.858 -0.128 -0.775 1.226 0.997 0.309 RESID 54 (Q): -0.241 0.255 0.003 1.019 -0.030 0.359 RESID 55 (V): 0.512 -0.006 -0.403 -0.289 0.619 -0.124 RESID 56 (W): -0.508 -0.121 1.855 1.265 -1.105 0.570 RESID 57 (F): 0.948 -0.353 -0.268 1.514 0.187 0.858 RESID 58 (Q): 1.487 -0.042 0.748 0.724 -0.074 -0.294 RESID 59 (N): 0.733 -0.079 -0.658 -0.391 -0.457 0.055 RESID 60 (R): 5.004 -0.519 0.539 -1.338 -1.233 0.603 RESID 61 (R): 0.256 -0.488 0.265 1.745 1.338 0.219 RESID 62 (A): -1.200 -0.099 0.408 0.230 -0.619 -0.506 RESID 63 (K): -0.779 -0.119 -0.695 0.068 0.207 -0.130 RESID 64 (W): 0.363 -0.065 0.060 -0.740 -0.602 0.020 RESID 65 (R): 0.937 -0.209 1.815 1.493 -0.073 0.667 RESID 66 (K): 1.095 0.249 1.662 0.769 1.979 0.101 RESID 67 (R): -5.275 -0.043 0.608 0.232 -0.776 -0.858 RESID 68 (E): 2.106 0.297 0.512 0.006 2.615 -0.521 RESID 69 (R): 1.390 ----- -0.526 8.503 1.569 -0.671 RESID 70 (F): ----- -0.009 ----- 0.866 -0.091 ----- DATA CS_STAT_INFO N RMS: 2.071 ppm Count: 51 Average Difference: 0.231 +/- 2.079 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 54 Average Difference: 0.064 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 54 Average Difference: -0.007 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 55 Average Difference: -0.353 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 55 Average Difference: -0.074 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 52 Average Difference: -0.122 +/- 0.500 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 16 (F): HA 5.000 5.000 4.347 0.653 RESID 16 (F): C 176.744 176.744 176.084 0.660 RESID 16 (F): CA 57.425 57.425 58.575 -1.150 RESID 16 (F): CB 41.475 41.475 38.337 3.138 RESID 16 (F): H 9.114 9.114 7.525 1.589 RESID 17 (T): N 113.394 113.394 111.626 1.768 RESID 17 (T): HA 4.552 4.552 4.728 -0.176 RESID 17 (T): C 175.352 175.352 175.415 -0.063 RESID 17 (T): CA 60.392 60.392 60.498 -0.106 RESID 17 (T): CB 71.013 71.013 71.697 -0.684 RESID 17 (T): H 9.106 9.106 8.667 0.439 RESID 18 (S): HA 4.146 4.146 4.261 -0.115 RESID 18 (S): C 176.860 176.860 176.084 0.776 RESID 18 (S): CA 62.173 62.173 62.162 0.011 RESID 18 (S): CB 62.172 62.172 62.715 -0.543 RESID 19 (Y): N 121.561 121.561 122.888 -1.327 RESID 19 (Y): HA 4.340 4.340 4.330 0.010 RESID 19 (Y): C 176.860 176.860 177.045 -0.185 RESID 19 (Y): CA 60.736 60.736 61.349 -0.613 RESID 19 (Y): CB 38.557 38.557 38.325 0.232 RESID 19 (Y): H 8.145 8.145 7.725 0.420 RESID 20 (Q): N 116.967 116.967 118.073 -1.106 RESID 20 (Q): HA 3.359 3.359 3.713 -0.354 RESID 20 (Q): C 177.344 177.344 178.168 -0.824 RESID 20 (Q): CA 59.633 59.633 59.044 0.589 RESID 20 (Q): CB 27.866 27.866 28.835 -0.969 RESID 20 (Q): H 7.545 7.545 7.979 -0.434 RESID 21 (L): N 115.751 115.751 119.282 -3.531 RESID 21 (L): HA 3.532 3.532 3.516 0.016 RESID 21 (L): C 178.858 178.858 178.532 0.326 RESID 21 (L): CA 57.774 57.774 57.601 0.173 RESID 21 (L): CB 41.660 41.660 41.700 -0.040 RESID 21 (L): H 8.116 8.116 8.147 -0.031 RESID 22 (E): N 118.939 118.939 118.763 0.176 RESID 22 (E): HA 3.876 3.876 3.891 -0.015 RESID 22 (E): C 179.617 179.617 179.098 0.519 RESID 22 (E): CA 59.244 59.244 59.239 0.005 RESID 22 (E): CB 29.454 29.454 28.919 0.535 RESID 22 (E): H 8.108 8.108 7.972 0.136 RESID 23 (E): N 117.643 117.643 119.786 -2.143 RESID 23 (E): HA 3.699 3.699 3.939 -0.240 RESID 23 (E): C 179.328 179.328 178.942 0.386 RESID 23 (E): CA 58.616 58.616 58.862 -0.246 RESID 23 (E): CB 29.191 29.191 29.295 -0.104 RESID 23 (E): H 7.631 7.631 7.556 0.075 RESID 24 (L): N 122.218 122.218 119.841 2.377 RESID 24 (L): HA 3.490 3.490 3.673 -0.183 RESID 24 (L): C 177.731 177.731 178.973 -1.242 RESID 24 (L): CA 58.732 58.732 57.416 1.316 RESID 24 (L): CB 38.207 38.207 40.419 -2.212 RESID 24 (L): H 7.995 7.995 7.497 0.498 RESID 25 (E): N 118.406 118.406 118.648 -0.242 RESID 25 (E): HA 4.278 4.278 4.177 0.101 RESID 25 (E): C 179.059 179.059 178.837 0.222 RESID 25 (E): CA 58.612 58.612 59.567 -0.955 RESID 25 (E): CB 28.957 28.957 29.071 -0.114 RESID 25 (E): H 7.833 7.833 7.890 -0.057 RESID 26 (K): N 118.033 118.033 120.116 -2.083 RESID 26 (K): HA 3.978 3.978 4.053 -0.075 RESID 26 (K): C 180.388 180.388 179.451 0.937 RESID 26 (K): CA 59.919 59.919 59.309 0.610 RESID 26 (K): CB 32.821 32.821 32.367 0.453 RESID 26 (K): H 7.795 7.795 7.629 0.166 RESID 27 (V): N 118.207 118.207 118.911 -0.704 RESID 27 (V): HA 3.853 3.853 3.724 0.129 RESID 27 (V): C 177.057 177.057 177.719 -0.662 RESID 27 (V): CA 66.944 66.944 66.129 0.815 RESID 27 (V): CB 31.034 31.034 32.033 -0.999 RESID 27 (V): H 7.316 7.316 7.781 -0.465 RESID 28 (F): N 122.791 122.791 120.646 2.145 RESID 28 (F): HA 4.744 4.744 4.850 -0.106 RESID 28 (F): C 175.721 175.721 177.269 -1.548 RESID 28 (F): CA 61.452 61.452 60.959 0.493 RESID 28 (F): CB 38.872 38.872 39.643 -0.771 RESID 28 (F): H 8.540 8.540 8.175 0.365 RESID 29 (Q): N 112.048 112.048 116.577 -4.529 RESID 29 (Q): HA 3.843 3.843 4.223 -0.380 RESID 29 (Q): C 177.467 177.467 177.303 0.164 RESID 29 (Q): CA 57.595 57.595 57.647 -0.052 RESID 29 (Q): CB 28.204 28.204 28.657 -0.453 RESID 29 (Q): H 8.129 8.129 8.331 -0.202 RESID 30 (K): N 118.854 118.854 117.996 0.858 RESID 30 (K): HA 4.260 4.260 4.268 -0.008 RESID 30 (K): C 176.920 176.920 177.053 -0.133 RESID 30 (K): CA 57.449 57.449 57.158 0.291 RESID 30 (K): CB 33.450 33.450 33.675 -0.225 RESID 30 (K): H 7.599 7.599 7.684 -0.085 RESID 31 (T): N 115.210 115.210 113.063 2.147 RESID 31 (T): HA 4.279 4.279 4.303 -0.024 RESID 31 (T): C 171.092 171.092 173.805 -2.713 RESID 31 (T): CA 59.113 59.113 60.435 -1.322 RESID 31 (T): CB 69.375 69.375 70.151 -0.776 RESID 31 (T): H 8.840 8.840 8.060 0.780 RESID 32 (H): N 123.048 123.048 125.765 -2.717 RESID 32 (H): HA 4.343 4.343 4.194 0.149 RESID 32 (H): C 174.598 174.598 174.954 -0.356 RESID 32 (H): CA 55.323 55.323 55.986 -0.663 RESID 32 (H): CB 30.975 30.975 29.603 1.372 RESID 32 (H): H 8.342 8.342 8.548 -0.206 RESID 33 (Y): N 114.650 114.650 120.766 -6.116 RESID 33 (Y): HA 4.703 4.703 4.695 0.008 RESID 33 (Y): C 172.558 172.558 173.425 -0.867 RESID 33 (Y): CA 55.146 55.146 54.701 0.445 RESID 33 (Y): CB 38.868 38.868 39.205 -0.337 RESID 33 (Y): H 8.109 8.109 7.681 0.428 RESID 34 (P): HA 4.273 4.273 4.415 -0.142 RESID 34 (P): C 177.097 177.097 176.427 0.670 RESID 34 (P): CA 62.413 62.413 62.531 -0.118 RESID 34 (P): CB 30.790 30.790 31.763 -0.973 RESID 35 (D): N 124.197 124.197 125.871 -1.674 RESID 35 (D): HA 4.447 4.447 4.494 -0.047 RESID 35 (D): C 175.603 175.603 177.457 -1.854 RESID 35 (D): CA 52.685 52.685 54.608 -1.923 RESID 35 (D): CB 40.952 40.952 41.550 -0.598 RESID 35 (D): H 8.547 8.547 8.529 0.018 RESID 36 (V): N 118.006 118.006 122.214 -4.208 RESID 36 (V): HA 3.473 3.473 3.793 -0.320 RESID 36 (V): C 176.268 176.268 177.118 -0.850 RESID 36 (V): CA 66.404 66.404 66.040 0.365 RESID 36 (V): CB 31.419 31.419 32.042 -0.623 RESID 36 (V): H 8.281 8.281 8.471 -0.190 RESID 37 (Y): N 121.225 121.225 121.199 0.026 RESID 37 (Y): HA 4.305 4.305 4.271 0.034 RESID 37 (Y): C 178.136 178.136 177.023 1.113 RESID 37 (Y): CA 60.808 60.808 61.714 -0.906 RESID 37 (Y): CB 37.392 37.392 37.617 -0.225 RESID 37 (Y): H 7.423 7.423 8.246 -0.823 RESID 38 (A): N 122.550 122.550 120.837 1.713 RESID 38 (A): HA 4.071 4.071 4.168 -0.097 RESID 38 (A): C 182.258 182.258 179.842 2.416 RESID 38 (A): CA 54.885 54.885 54.801 0.083 RESID 38 (A): CB 18.336 18.336 18.012 0.324 RESID 38 (A): H 8.376 8.376 8.452 -0.076 RESID 39 (R): N 117.400 117.400 118.382 -0.982 RESID 39 (R): HA 3.834 3.834 4.069 -0.235 RESID 39 (R): C 178.142 178.142 178.895 -0.753 RESID 39 (R): CA 60.991 60.991 59.364 1.627 RESID 39 (R): CB 31.335 31.335 30.049 1.286 RESID 39 (R): H 8.699 8.699 8.054 0.645 RESID 40 (E): N 121.231 121.231 120.175 1.056 RESID 40 (E): HA 3.943 3.943 3.965 -0.022 RESID 40 (E): C 179.598 179.598 179.201 0.397 RESID 40 (E): CA 59.805 59.805 59.290 0.515 RESID 40 (E): CB 29.508 29.508 28.746 0.762 RESID 40 (E): H 8.672 8.672 7.760 0.912 RESID 41 (Q): N 118.662 118.662 117.876 0.786 RESID 41 (Q): HA 3.958 3.958 4.063 -0.105 RESID 41 (Q): C 178.675 178.675 178.622 0.053 RESID 41 (Q): CA 58.594 58.594 58.103 0.491 RESID 41 (Q): CB 28.396 28.396 28.435 -0.039 RESID 41 (Q): H 8.264 8.264 7.396 0.868 RESID 42 (L): N 121.044 121.044 121.277 -0.233 RESID 42 (L): HA 4.009 4.009 4.013 -0.004 RESID 42 (L): C 179.727 179.727 178.394 1.333 RESID 42 (L): CA 57.600 57.600 57.772 -0.172 RESID 42 (L): CB 42.752 42.752 41.459 1.293 RESID 42 (L): H 7.909 7.909 8.081 -0.172 RESID 43 (A): N 124.342 124.342 121.476 2.866 RESID 43 (A): HA 3.697 3.697 4.109 -0.412 RESID 43 (A): C 179.056 179.056 179.836 -0.780 RESID 43 (A): CA 55.561 55.561 54.746 0.815 RESID 43 (A): CB 17.186 17.186 18.715 -1.529 RESID 43 (A): H 8.647 8.647 7.964 0.683 RESID 44 (M): N 115.878 115.878 116.257 -0.379 RESID 44 (M): HA 4.262 4.262 4.153 0.109 RESID 44 (M): C 179.154 179.154 178.711 0.443 RESID 44 (M): CA 58.569 58.569 58.778 -0.209 RESID 44 (M): CB 32.138 32.138 32.722 -0.584 RESID 44 (M): H 7.926 7.926 7.585 0.341 RESID 45 (R): N 116.503 116.503 118.162 -1.659 RESID 45 (R): HA 4.402 4.402 4.178 0.224 RESID 45 (R): C 177.591 177.591 178.643 -1.052 RESID 45 (R): CA 58.315 58.315 58.732 -0.417 RESID 45 (R): CB 30.909 30.909 30.536 0.373 RESID 45 (R): H 7.903 7.903 8.052 -0.149 RESID 46 (T): N 105.711 105.711 108.971 -3.260 RESID 46 (T): HA 4.501 4.501 4.531 -0.030 RESID 46 (T): C 174.417 174.417 174.387 0.030 RESID 46 (T): CA 61.808 61.808 63.210 -1.402 RESID 46 (T): CB 70.714 70.714 69.528 1.185 RESID 46 (T): H 7.662 7.662 7.995 -0.333 RESID 47 (D): N 120.391 120.391 118.919 1.472 RESID 47 (D): HA 4.472 4.472 4.311 0.161 RESID 47 (D): C 174.537 174.537 175.120 -0.583 RESID 47 (D): CA 55.933 55.933 55.542 0.391 RESID 47 (D): CB 39.565 39.565 39.140 0.425 RESID 47 (D): H 7.922 7.922 7.758 0.164 RESID 48 (L): N 118.406 118.406 119.059 -0.653 RESID 48 (L): HA 4.891 4.891 4.569 0.322 RESID 48 (L): C 176.180 176.180 177.015 -0.835 RESID 48 (L): CA 52.943 52.943 54.196 -1.253 RESID 48 (L): CB 46.638 46.638 43.438 3.200 RESID 48 (L): H 8.072 8.072 7.718 0.354 RESID 49 (T): N 106.891 106.891 115.934 -9.043 RESID 49 (T): HA 4.597 4.597 4.419 0.178 RESID 49 (T): C 175.667 175.667 175.722 -0.055 RESID 49 (T): CA 59.573 59.573 61.856 -2.283 RESID 49 (T): CB 71.085 71.085 69.797 1.288 RESID 49 (T): H 7.071 7.071 8.307 -1.236 RESID 50 (E): N 124.013 124.013 126.069 -2.056 RESID 50 (E): HA 3.721 3.721 3.916 -0.195 RESID 50 (E): C 178.112 178.112 178.784 -0.672 RESID 50 (E): CA 60.982 60.982 60.240 0.741 RESID 50 (E): CB 28.654 28.654 29.424 -0.770 RESID 50 (E): H 9.271 9.271 9.095 0.176 RESID 51 (A): N 119.708 119.708 122.006 -2.298 RESID 51 (A): HA 4.108 4.108 4.194 -0.086 RESID 51 (A): C 180.493 180.493 179.577 0.916 RESID 51 (A): CA 55.200 55.200 55.074 0.126 RESID 51 (A): CB 18.397 18.397 18.172 0.225 RESID 51 (A): H 8.377 8.377 8.334 0.043 RESID 52 (R): N 117.740 117.740 118.438 -0.698 RESID 52 (R): HA 4.213 4.213 4.172 0.041 RESID 52 (R): C 179.734 179.734 178.759 0.975 RESID 52 (R): CA 59.006 59.006 59.192 -0.186 RESID 52 (R): CB 30.626 30.626 30.082 0.544 RESID 52 (R): H 7.756 7.756 7.828 -0.072 RESID 53 (V): N 120.607 120.607 120.151 0.456 RESID 53 (V): HA 3.706 3.706 3.766 -0.060 RESID 53 (V): C 177.734 177.734 178.317 -0.583 RESID 53 (V): CA 67.350 67.350 66.470 0.880 RESID 53 (V): CB 31.900 31.900 31.289 0.611 RESID 53 (V): H 8.206 8.206 8.180 0.026 RESID 54 (Q): N 119.441 119.441 119.199 0.242 RESID 54 (Q): HA 4.401 4.401 4.188 0.213 RESID 54 (Q): C 179.055 179.055 179.036 0.019 RESID 54 (Q): CA 60.036 60.036 59.220 0.816 RESID 54 (Q): CB 28.509 28.509 28.697 -0.188 RESID 54 (Q): H 8.747 8.747 7.789 0.958 RESID 55 (V): N 119.951 119.951 119.879 0.072 RESID 55 (V): HA 3.783 3.783 4.050 -0.267 RESID 55 (V): C 177.751 177.751 178.079 -0.328 RESID 55 (V): CA 66.575 66.575 66.897 -0.322 RESID 55 (V): CB 32.017 32.017 31.509 0.508 RESID 55 (V): H 7.973 7.973 8.022 -0.049 RESID 56 (W): N 121.386 121.386 122.512 -1.126 RESID 56 (W): HA 4.075 4.075 4.223 -0.148 RESID 56 (W): C 179.849 179.849 178.015 1.834 RESID 56 (W): CA 63.249 63.249 61.593 1.656 RESID 56 (W): CB 28.266 28.266 29.256 -0.990 RESID 56 (W): H 8.351 8.351 7.795 0.556 RESID 57 (F): N 118.444 118.444 116.853 1.591 RESID 57 (F): HA 3.629 3.629 3.922 -0.293 RESID 57 (F): C 178.058 178.058 178.225 -0.167 RESID 57 (F): CA 63.831 63.831 62.258 1.573 RESID 57 (F): CB 39.161 39.161 38.739 0.423 RESID 57 (F): H 8.924 8.924 8.055 0.869 RESID 58 (Q): N 119.552 119.552 118.927 0.625 RESID 58 (Q): HA 3.958 3.958 4.018 -0.060 RESID 58 (Q): C 179.475 179.475 178.612 0.863 RESID 58 (Q): CA 59.730 59.730 59.199 0.531 RESID 58 (Q): CB 28.108 28.108 28.553 -0.445 RESID 58 (Q): H 8.322 8.322 8.216 0.106 RESID 59 (N): N 119.095 119.095 118.298 0.797 RESID 59 (N): HA 4.344 4.344 4.415 -0.071 RESID 59 (N): C 177.212 177.212 177.497 -0.285 RESID 59 (N): CA 55.536 55.536 55.977 -0.441 RESID 59 (N): CB 37.920 37.920 38.346 -0.426 RESID 59 (N): H 8.158 8.158 8.005 0.153 RESID 60 (R): N 124.480 124.480 120.975 3.505 RESID 60 (R): HA 3.383 3.383 3.554 -0.171 RESID 60 (R): C 179.622 179.622 178.229 1.393 RESID 60 (R): CA 56.532 56.532 57.947 -1.415 RESID 60 (R): CB 27.904 27.904 28.983 -1.079 RESID 60 (R): H 8.494 8.494 8.082 0.412 RESID 61 (R): N 118.870 118.870 118.884 -0.014 RESID 61 (R): HA 3.946 3.946 4.198 -0.252 RESID 61 (R): C 178.392 178.392 178.508 -0.116 RESID 61 (R): CA 60.599 60.599 58.997 1.602 RESID 61 (R): CB 31.546 31.546 30.078 1.468 RESID 61 (R): H 8.310 8.310 7.901 0.409 RESID 62 (A): N 121.373 121.373 121.268 0.105 RESID 62 (A): HA 4.163 4.163 4.244 -0.081 RESID 62 (A): C 179.899 179.899 178.297 1.602 RESID 62 (A): CA 55.109 55.109 54.450 0.659 RESID 62 (A): CB 17.754 17.754 18.543 -0.789 RESID 62 (A): H 7.382 7.382 7.505 -0.123 RESID 63 (K): N 118.540 118.540 116.508 2.032 RESID 63 (K): HA 3.986 3.986 4.175 -0.189 RESID 63 (K): C 178.259 178.259 177.666 0.593 RESID 63 (K): CA 58.727 58.727 57.409 1.318 RESID 63 (K): CB 32.634 32.634 32.279 0.355 RESID 63 (K): H 7.573 7.573 7.507 0.066 RESID 64 (W): N 121.094 121.094 121.003 0.091 RESID 64 (W): HA 4.436 4.436 4.444 -0.008 RESID 64 (W): C 177.662 177.662 176.340 1.322 RESID 64 (W): CA 60.130 60.130 59.523 0.607 RESID 64 (W): CB 29.138 29.138 30.641 -1.503 RESID 64 (W): H 8.032 8.032 7.530 0.502 RESID 65 (R): N 118.674 118.674 118.778 -0.104 RESID 65 (R): HA 3.783 3.783 4.464 -0.681 RESID 65 (R): C 177.342 177.342 175.034 2.308 RESID 65 (R): CA 58.290 58.290 55.590 2.700 RESID 65 (R): CB 30.580 30.580 32.213 -1.633 RESID 65 (R): H 8.232 8.232 8.091 0.141 RESID 66 (K): N 118.567 118.567 123.191 -4.624 RESID 66 (K): HA 4.122 4.122 4.333 -0.211 RESID 66 (K): C 177.060 177.060 177.281 -0.221 RESID 66 (K): CA 57.389 57.389 56.568 0.821 RESID 66 (K): CB 32.659 32.659 33.112 -0.453 RESID 66 (K): H 7.591 7.591 8.545 -0.954 RESID 67 (R): N 119.185 119.185 121.291 -2.106 RESID 67 (R): HA 4.183 4.183 4.141 0.042 RESID 67 (R): C 176.830 176.830 176.680 0.150 RESID 67 (R): CA 56.879 56.879 57.384 -0.505 RESID 67 (R): CB 30.226 30.226 29.899 0.327 RESID 67 (R): H 7.722 7.722 8.435 -0.713 RESID 68 (E): N 120.614 120.614 119.290 1.324 RESID 68 (E): HA 4.087 4.087 4.388 -0.301 RESID 68 (E): C 176.803 176.803 176.825 -0.022 RESID 68 (E): CA 57.076 57.076 56.150 0.926 RESID 68 (E): CB 30.099 30.099 30.307 -0.208 RESID 68 (E): H 8.157 8.157 8.268 -0.111 RESID 69 (R): N 120.012 120.012 121.002 -0.990 RESID 69 (R): C 176.270 176.270 176.399 -0.129 RESID 69 (R): CA 66.543 66.543 56.570 9.973 RESID 69 (R): CB 32.203 32.203 30.560 1.643 RESID 69 (R): H 7.974 7.974 8.544 -0.570 RESID 70 (F): HA 4.577 4.577 4.272 0.305 RESID 70 (F): CA 58.021 58.021 58.091 -0.070 RESID 70 (F): CB 39.295 39.295 39.059 0.236 N HA C CA CB H RESID 17 (T): 1.768 -0.176 -0.063 -0.106 -0.684 0.439 RESID 18 (S): ----- -0.115 0.776 0.011 -0.543 ----- RESID 19 (Y): -1.327 0.010 -0.185 -0.613 0.232 0.420 RESID 20 (Q): -1.106 -0.354 -0.824 0.589 -0.969 -0.434 RESID 21 (L): -3.531 0.016 0.326 0.173 -0.040 -0.031 RESID 22 (E): 0.176 -0.015 0.519 0.005 0.535 0.136 RESID 23 (E): -2.143 -0.240 0.386 -0.246 -0.104 0.075 RESID 24 (L): 2.377 -0.183 -1.242 1.316 -2.212 0.498 RESID 25 (E): -0.242 0.101 0.222 -0.955 -0.114 -0.057 RESID 26 (K): -2.083 -0.075 0.937 0.610 0.453 0.166 RESID 27 (V): -0.704 0.129 -0.662 0.815 -0.999 -0.465 RESID 28 (F): 2.145 -0.106 -1.548 0.493 -0.771 0.365 RESID 29 (Q): -4.529 -0.380 0.164 -0.052 -0.453 -0.202 RESID 30 (K): 0.858 -0.008 -0.133 0.291 -0.225 -0.085 RESID 31 (T): 2.147 -0.024 -2.713 -1.322 -0.776 0.780 RESID 32 (H): -2.717 0.149 -0.356 -0.663 1.372 -0.206 RESID 33 (Y): -6.116 0.008 -0.867 0.445 -0.337 0.428 RESID 34 (P): ----- -0.142 0.670 -0.118 -0.973 ----- RESID 35 (D): -1.674 -0.047 -1.854 -1.923 -0.598 0.018 RESID 36 (V): -4.208 -0.320 -0.850 0.365 -0.623 -0.190 RESID 37 (Y): 0.026 0.034 1.113 -0.906 -0.225 -0.823 RESID 38 (A): 1.713 -0.097 2.416 0.083 0.324 -0.076 RESID 39 (R): -0.982 -0.235 -0.753 1.627 1.286 0.645 RESID 40 (E): 1.056 -0.022 0.397 0.515 0.762 0.912 RESID 41 (Q): 0.786 -0.105 0.053 0.491 -0.039 0.868 RESID 42 (L): -0.233 -0.004 1.333 -0.172 1.293 -0.172 RESID 43 (A): 2.866 -0.412 -0.780 0.815 -1.529 0.683 RESID 44 (M): -0.379 0.109 0.443 -0.209 -0.584 0.341 RESID 45 (R): -1.659 0.224 -1.052 -0.417 0.373 -0.149 RESID 46 (T): -3.260 -0.030 0.030 -1.402 1.185 -0.333 RESID 47 (D): 1.472 0.161 -0.583 0.391 0.425 0.164 RESID 48 (L): -0.653 0.322 -0.835 -1.253 3.200 0.354 RESID 49 (T): -9.043 0.178 -0.055 -2.283 1.288 -1.236 RESID 50 (E): -2.056 -0.195 -0.672 0.741 -0.770 0.176 RESID 51 (A): -2.298 -0.086 0.916 0.126 0.225 0.043 RESID 52 (R): -0.698 0.041 0.975 -0.186 0.544 -0.072 RESID 53 (V): 0.456 -0.060 -0.583 0.880 0.611 0.026 RESID 54 (Q): 0.242 0.213 0.019 0.816 -0.188 0.958 RESID 55 (V): 0.072 -0.267 -0.328 -0.322 0.508 -0.049 RESID 56 (W): -1.126 -0.148 1.834 1.656 -0.990 0.556 RESID 57 (F): 1.591 -0.293 -0.167 1.573 0.423 0.869 RESID 58 (Q): 0.625 -0.060 0.863 0.531 -0.445 0.106 RESID 59 (N): 0.797 -0.071 -0.285 -0.441 -0.426 0.153 RESID 60 (R): 3.505 -0.171 1.393 -1.415 -1.079 0.412 RESID 61 (R): -0.014 -0.252 -0.116 1.602 1.468 0.409 RESID 62 (A): 0.105 -0.081 1.602 0.659 -0.789 -0.123 RESID 63 (K): 2.032 -0.189 0.593 1.318 0.355 0.066 RESID 64 (W): 0.091 -0.008 1.322 0.607 -1.503 0.502 RESID 65 (R): -0.104 -0.681 2.308 2.700 -1.633 0.141 RESID 66 (K): -4.624 -0.211 -0.221 0.821 -0.453 -0.954 RESID 67 (R): -2.106 0.042 0.150 -0.505 0.327 -0.713 RESID 68 (E): 1.324 -0.301 -0.022 0.926 -0.208 -0.111 RESID 69 (R): -0.990 ----- -0.129 9.973 1.643 -0.570 RESID 70 (F): ----- 0.305 ----- -0.070 0.236 ----- DATA CS_STAT_INFO N RMS: 2.431 ppm Count: 51 Average Difference: 0.635 +/- 2.370 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 54 Average Difference: 0.064 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 54 Average Difference: -0.084 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.650 ppm Count: 55 Average Difference: -0.313 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 55 Average Difference: -0.017 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 52 Average Difference: -0.120 +/- 0.514 ppm