For BMRB entry 19237: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 5.129 5.129 4.262 0.867 RESID 3 (L): CA 54.667 54.667 55.894 -1.227 RESID 3 (L): CB 46.077 46.077 42.461 3.616 RESID 3 (L): H 8.460 8.460 8.286 0.174 RESID 4 (C): N 122.129 122.129 124.835 -2.706 RESID 4 (C): HA 5.134 5.134 4.570 0.564 RESID 4 (C): CA 60.428 60.428 59.093 1.335 RESID 4 (C): H 9.717 9.717 8.860 0.857 RESID 5 (E): N 122.663 122.663 126.431 -3.768 RESID 5 (E): HA 4.479 4.479 4.677 -0.198 RESID 5 (E): H 8.801 8.801 8.802 -0.001 RESID 6 (K): HA 4.762 4.762 4.816 -0.054 RESID 6 (K): CB 36.955 36.955 35.537 1.418 RESID 6 (K): H 9.057 9.057 8.920 0.137 RESID 7 (P): HA 4.468 4.468 4.385 0.083 RESID 7 (P): CA 64.390 64.390 62.904 1.486 RESID 7 (P): CB 32.996 32.996 31.820 1.176 RESID 8 (S): HA 4.751 4.751 4.319 0.432 RESID 8 (S): CA 59.388 59.388 60.344 -0.956 RESID 8 (S): CB 65.016 65.016 63.329 1.687 RESID 8 (S): H 8.628 8.628 8.218 0.410 RESID 9 (G): N 119.742 119.742 113.273 6.469 RESID 9 (G): CA 46.276 46.276 45.927 0.349 RESID 9 (G): H 10.642 10.642 8.918 1.724 RESID 10 (T): N 109.252 109.252 111.058 -1.806 RESID 10 (T): HA 4.506 4.506 4.466 0.040 RESID 10 (T): CA 63.146 63.146 61.547 1.599 RESID 10 (T): CB 71.462 71.462 69.880 1.582 RESID 10 (T): H 8.204 8.204 7.883 0.321 RESID 11 (W): N 125.850 125.850 123.229 2.621 RESID 11 (W): HA 4.126 4.126 4.779 -0.653 RESID 11 (W): CA 59.332 59.332 57.813 1.519 RESID 11 (W): CB 30.028 30.028 31.718 -1.690 RESID 11 (W): H 8.151 8.151 7.850 0.301 RESID 12 (S): N 123.082 123.082 115.808 7.274 RESID 12 (S): HA 4.642 4.642 4.748 -0.106 RESID 12 (S): CA 57.769 57.769 57.830 -0.061 RESID 12 (S): CB 65.589 65.589 66.049 -0.460 RESID 12 (S): H 7.364 7.364 8.057 -0.693 RESID 13 (G): N 111.342 111.342 110.413 0.929 RESID 13 (G): CA 44.984 44.984 44.614 0.370 RESID 13 (G): H 8.403 8.403 8.190 0.213 RESID 14 (V): N 119.976 119.976 122.108 -2.132 RESID 14 (V): HA 4.065 4.065 4.195 -0.130 RESID 14 (V): CA 64.423 64.423 62.950 1.473 RESID 14 (V): CB 33.537 33.537 33.074 0.463 RESID 14 (V): H 8.540 8.540 8.303 0.237 RESID 15 (C): HA 4.946 4.946 5.090 -0.144 RESID 15 (C): CA 57.919 57.919 58.237 -0.318 RESID 15 (C): CB 39.661 39.661 28.884 10.777 RESID 15 (C): H 8.289 8.289 8.180 0.109 RESID 16 (G): N 114.030 114.030 113.141 0.889 RESID 16 (G): CA 45.808 45.808 45.124 0.684 RESID 16 (G): H 8.610 8.610 8.789 -0.179 RESID 17 (N): HA 4.876 4.876 4.792 0.084 RESID 17 (N): CA 53.355 53.355 52.644 0.711 RESID 17 (N): H 7.335 7.335 7.571 -0.236 RESID 18 (N): HA 4.252 4.252 4.683 -0.431 RESID 18 (N): CB 39.481 39.481 39.463 0.018 RESID 18 (N): H 9.056 9.056 8.616 0.440 RESID 19 (G): N 107.723 107.723 109.929 -2.206 RESID 19 (G): CA 47.970 47.970 46.532 1.438 RESID 19 (G): H 8.565 8.565 8.399 0.166 RESID 20 (A): N 124.931 124.931 124.977 -0.046 RESID 20 (A): HA 4.358 4.358 4.255 0.103 RESID 20 (A): CA 55.758 55.758 54.884 0.874 RESID 20 (A): CB 19.534 19.534 18.357 1.177 RESID 20 (A): H 7.949 7.949 8.413 -0.464 RESID 21 (C): HA 4.174 4.174 3.935 0.239 RESID 21 (C): CA 59.283 59.283 63.111 -3.828 RESID 21 (C): CB 37.802 37.802 24.942 12.860 RESID 21 (C): H 7.335 7.335 8.115 -0.780 RESID 22 (R): N 122.243 122.243 120.604 1.639 RESID 22 (R): HA 3.249 3.249 3.757 -0.508 RESID 22 (R): CA 54.049 54.049 59.969 -5.920 RESID 22 (R): CB 29.748 29.748 29.897 -0.149 RESID 22 (R): H 8.494 8.494 8.125 0.369 RESID 23 (N): N 114.938 114.938 117.577 -2.639 RESID 23 (N): HA 4.399 4.399 4.333 0.066 RESID 23 (N): H 8.271 8.271 8.608 -0.337 RESID 24 (Q): N 120.890 120.890 119.784 1.106 RESID 24 (Q): HA 4.107 4.107 4.054 0.053 RESID 24 (Q): CB 28.964 28.964 29.083 -0.119 RESID 24 (Q): H 8.221 8.221 8.140 0.081 RESID 25 (C): HA 4.241 4.241 4.236 0.005 RESID 25 (C): CA 60.365 60.365 63.027 -2.662 RESID 25 (C): CB 38.032 38.032 25.608 12.424 RESID 25 (C): H 8.747 8.747 8.183 0.564 RESID 26 (I): N 119.696 119.696 122.058 -2.362 RESID 26 (I): HA 3.852 3.852 4.199 -0.347 RESID 26 (I): CA 66.031 66.031 63.561 2.470 RESID 26 (I): CB 40.352 40.352 36.637 3.715 RESID 26 (I): H 8.198 8.198 8.251 -0.053 RESID 27 (R): HA 4.141 4.141 4.263 -0.122 RESID 27 (R): CA 60.507 60.507 59.008 1.499 RESID 27 (R): CB 32.042 32.042 30.242 1.800 RESID 27 (R): H 8.736 8.736 7.858 0.878 RESID 28 (L): HA 4.721 4.721 4.366 0.355 RESID 28 (L): CA 56.621 56.621 56.879 -0.258 RESID 28 (L): CB 43.722 43.722 42.458 1.264 RESID 28 (L): H 8.572 8.572 8.373 0.199 RESID 29 (E): N 115.746 115.746 116.462 -0.716 RESID 29 (E): HA 4.810 4.810 4.480 0.330 RESID 29 (E): CA 56.943 56.943 56.157 0.785 RESID 29 (E): CB 31.048 31.048 30.403 0.645 RESID 29 (E): H 7.032 7.032 7.785 -0.753 RESID 30 (K): HA 4.246 4.246 4.135 0.111 RESID 30 (K): CA 58.203 58.203 57.140 1.063 RESID 30 (K): H 7.475 7.475 7.620 -0.145 RESID 31 (A): N 120.618 120.618 120.225 0.393 RESID 31 (A): HA 4.009 4.009 3.827 0.182 RESID 31 (A): CA 51.807 51.807 51.277 0.530 RESID 31 (A): CB 14.022 14.022 19.971 -5.949 RESID 31 (A): H 7.974 7.974 8.089 -0.115 RESID 32 (R): N 113.739 113.739 121.523 -7.784 RESID 32 (R): HA 4.482 4.482 4.389 0.093 RESID 32 (R): H 8.230 8.230 8.311 -0.081 RESID 33 (H): HA 4.750 4.750 4.773 -0.023 RESID 33 (H): CB 34.441 34.441 33.587 0.854 RESID 33 (H): H 7.683 7.683 7.643 0.040 RESID 34 (G): N 110.723 110.723 107.920 2.803 RESID 34 (G): CA 47.457 47.457 44.879 2.578 RESID 34 (G): H 6.313 6.313 7.415 -1.102 RESID 35 (S): HA 4.118 4.118 4.636 -0.518 RESID 35 (S): CA 61.816 61.816 57.142 4.674 RESID 35 (S): CB 73.315 73.315 65.919 7.396 RESID 35 (S): H 9.075 9.075 8.576 0.499 RESID 36 (C): HA 5.455 5.455 5.110 0.345 RESID 36 (C): CA 52.833 52.833 57.061 -4.228 RESID 36 (C): CB 37.259 37.259 25.531 11.728 RESID 36 (C): H 8.552 8.552 9.379 -0.827 RESID 37 (N): HA 4.999 4.999 4.669 0.330 RESID 37 (N): CA 52.088 52.088 53.062 -0.974 RESID 37 (N): CB 42.750 42.750 39.978 2.772 RESID 37 (N): H 9.079 9.079 8.160 0.919 RESID 38 (Y): HA 4.208 4.208 4.373 -0.165 RESID 38 (Y): H 8.829 8.829 8.663 0.166 RESID 39 (V): HA 3.887 3.887 4.122 -0.235 RESID 39 (V): CA 64.862 64.862 60.756 4.106 RESID 39 (V): H 7.680 7.680 7.807 -0.127 RESID 40 (F): HA 3.956 3.956 3.690 0.266 RESID 40 (F): CA 57.565 57.565 57.266 0.299 RESID 40 (F): H 8.441 8.441 8.000 0.441 RESID 41 (P): HA 3.868 3.868 3.791 0.077 RESID 41 (P): CA 62.617 62.617 62.051 0.566 RESID 42 (A): HA 4.777 4.777 4.736 0.041 RESID 42 (A): CA 52.598 52.598 50.918 1.680 RESID 42 (A): CB 23.268 23.268 21.859 1.409 RESID 42 (A): H 8.286 8.286 7.446 0.840 RESID 43 (H): HA 4.954 4.954 5.140 -0.186 RESID 43 (H): CA 56.597 56.597 56.686 -0.089 RESID 43 (H): CB 31.205 31.205 30.684 0.521 RESID 43 (H): H 8.588 8.588 8.761 -0.173 RESID 44 (K): HA 4.667 4.667 4.833 -0.166 RESID 44 (K): CA 55.564 55.564 53.551 2.013 RESID 44 (K): CB 37.018 37.018 36.265 0.753 RESID 44 (K): H 8.825 8.825 8.969 -0.144 RESID 45 (C): N 120.533 120.533 121.634 -1.101 RESID 45 (C): HA 4.714 4.714 4.409 0.305 RESID 45 (C): CB 36.420 36.420 26.737 9.683 RESID 45 (C): H 9.154 9.154 8.676 0.478 RESID 46 (I): N 133.530 133.530 128.984 4.546 RESID 46 (I): HA 4.159 4.159 4.435 -0.276 RESID 46 (I): CA 58.950 58.950 58.975 -0.025 RESID 46 (I): CB 38.351 38.351 39.607 -1.256 RESID 46 (I): H 8.773 8.773 9.141 -0.368 RESID 47 (C): N 120.445 120.445 126.535 -6.090 RESID 47 (C): HA 5.341 5.341 4.683 0.658 RESID 47 (C): CA 52.088 52.088 57.937 -5.848 RESID 47 (C): H 8.520 8.520 8.921 -0.401 RESID 48 (Y): N 116.569 116.569 120.076 -3.507 RESID 48 (Y): HA 5.280 5.280 4.704 0.576 RESID 48 (Y): CA 57.903 57.903 56.693 1.210 RESID 48 (Y): CB 42.520 42.520 40.072 2.448 RESID 48 (Y): H 7.870 7.870 9.290 -1.420 RESID 49 (F): N 122.029 122.029 122.187 -0.158 RESID 49 (F): HA 4.961 4.961 4.994 -0.033 RESID 49 (F): H 9.162 9.162 8.797 0.365 RESID 50 (P): HA 4.894 4.894 4.381 0.513 RESID 50 (P): CA 64.668 64.668 64.077 0.591 RESID 50 (P): CB 32.918 32.918 31.802 1.116 N HA C CA CB H RESID 4 (C): -2.706 0.564 ----- 1.335 ----- 0.857 RESID 5 (E): -3.768 -0.198 ----- ----- ----- -0.001 RESID 6 (K): ----- -0.054 ----- ----- 1.418 0.137 RESID 7 (P): ----- 0.083 ----- 1.486 1.176 ----- RESID 8 (S): ----- 0.432 ----- -0.956 1.687 0.410 RESID 9 (G): 6.469 ----- ----- 0.349 ----- 1.724 RESID 10 (T): -1.806 0.040 ----- 1.599 1.582 0.321 RESID 11 (W): 2.621 -0.653 ----- 1.519 -1.690 0.301 RESID 12 (S): 7.274 -0.106 ----- -0.061 -0.460 -0.693 RESID 13 (G): 0.929 ----- ----- 0.370 ----- 0.213 RESID 14 (V): -2.132 -0.130 ----- 1.473 0.463 0.237 RESID 15 (C): ----- -0.144 ----- -0.318 10.777 0.109 RESID 16 (G): 0.889 ----- ----- 0.684 ----- -0.179 RESID 17 (N): ----- 0.084 ----- 0.711 ----- -0.236 RESID 18 (N): ----- -0.431 ----- ----- 0.018 0.440 RESID 19 (G): -2.206 ----- ----- 1.438 ----- 0.166 RESID 20 (A): -0.046 0.103 ----- 0.874 1.177 -0.464 RESID 21 (C): ----- 0.239 ----- -3.828 12.860 -0.780 RESID 22 (R): 1.639 -0.508 ----- -5.920 -0.149 0.369 RESID 23 (N): -2.639 0.066 ----- ----- ----- -0.337 RESID 24 (Q): 1.106 0.053 ----- ----- -0.119 0.081 RESID 25 (C): ----- 0.005 ----- -2.662 12.424 0.564 RESID 26 (I): -2.362 -0.347 ----- 2.470 3.715 -0.053 RESID 27 (R): ----- -0.122 ----- 1.499 1.800 0.878 RESID 28 (L): ----- 0.355 ----- -0.258 1.264 0.199 RESID 29 (E): -0.716 0.330 ----- 0.785 0.645 -0.753 RESID 30 (K): ----- 0.111 ----- 1.063 ----- -0.145 RESID 31 (A): 0.393 0.182 ----- 0.530 -5.949 -0.115 RESID 32 (R): -7.784 0.093 ----- ----- ----- -0.081 RESID 33 (H): ----- -0.023 ----- ----- 0.854 0.040 RESID 34 (G): 2.803 ----- ----- 2.578 ----- -1.102 RESID 35 (S): ----- -0.518 ----- 4.674 7.396 0.499 RESID 36 (C): ----- 0.345 ----- -4.228 11.728 -0.827 RESID 37 (N): ----- 0.330 ----- -0.974 2.772 0.919 RESID 38 (Y): ----- -0.165 ----- ----- ----- 0.166 RESID 39 (V): ----- -0.235 ----- 4.106 ----- -0.127 RESID 40 (F): ----- 0.266 ----- 0.299 ----- 0.441 RESID 41 (P): ----- 0.077 ----- 0.566 ----- ----- RESID 42 (A): ----- 0.041 ----- 1.680 1.409 0.840 RESID 43 (H): ----- -0.186 ----- -0.089 0.521 -0.173 RESID 44 (K): ----- -0.166 ----- 2.013 0.753 -0.144 RESID 45 (C): -1.101 0.305 ----- ----- 9.683 0.478 RESID 46 (I): 4.546 -0.276 ----- -0.025 -1.256 -0.368 RESID 47 (C): -6.090 0.658 ----- -5.848 ----- -0.401 RESID 48 (Y): -3.507 0.576 ----- 1.210 2.448 -1.420 RESID 49 (F): -0.158 -0.033 ----- ----- ----- 0.365 RESID 50 (P): ----- 0.513 ----- 0.591 1.116 ----- DATA CS_STAT_INFO N RMS: 3.502 ppm Count: 24 Average Difference: 0.348 +/- 3.560 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 53 Average Difference: -0.055 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.250 ppm Count: 38 Average Difference: -0.250 +/- 2.266 ppm DATA CS_STAT_INFO CB RMS: 5.152 ppm Count: 31 Average Difference: -2.699 +/- 4.461 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 45 Average Difference: -0.056 +/- 0.571 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 5.129 5.129 4.481 0.648 RESID 3 (L): CA 54.667 54.667 54.659 0.008 RESID 3 (L): CB 46.077 46.077 42.744 3.333 RESID 3 (L): H 8.460 8.460 8.250 0.210 RESID 4 (C): N 122.129 122.129 122.423 -0.294 RESID 4 (C): HA 5.134 5.134 4.749 0.385 RESID 4 (C): CA 60.428 60.428 58.773 1.655 RESID 4 (C): H 9.717 9.717 8.960 0.757 RESID 5 (E): N 122.663 122.663 124.943 -2.280 RESID 5 (E): HA 4.479 4.479 4.534 -0.055 RESID 5 (E): H 8.801 8.801 8.822 -0.021 RESID 6 (K): HA 4.762 4.762 4.826 -0.064 RESID 6 (K): CB 36.955 36.955 35.090 1.865 RESID 6 (K): H 9.057 9.057 8.924 0.133 RESID 7 (P): HA 4.468 4.468 4.346 0.122 RESID 7 (P): CA 64.390 64.390 62.767 1.623 RESID 7 (P): CB 32.996 32.996 32.225 0.771 RESID 8 (S): HA 4.751 4.751 4.452 0.299 RESID 8 (S): CA 59.388 59.388 59.537 -0.149 RESID 8 (S): CB 65.016 65.016 63.848 1.168 RESID 8 (S): H 8.628 8.628 8.432 0.196 RESID 9 (G): N 119.742 119.742 113.495 6.247 RESID 9 (G): CA 46.276 46.276 45.319 0.957 RESID 9 (G): H 10.642 10.642 8.893 1.749 RESID 10 (T): N 109.252 109.252 111.522 -2.270 RESID 10 (T): HA 4.506 4.506 4.473 0.033 RESID 10 (T): CA 63.146 63.146 61.364 1.782 RESID 10 (T): CB 71.462 71.462 70.001 1.461 RESID 10 (T): H 8.204 8.204 7.788 0.416 RESID 11 (W): N 125.850 125.850 124.081 1.769 RESID 11 (W): HA 4.126 4.126 4.740 -0.615 RESID 11 (W): CA 59.332 59.332 59.051 0.281 RESID 11 (W): CB 30.028 30.028 30.680 -0.652 RESID 11 (W): H 8.151 8.151 7.940 0.211 RESID 12 (S): N 123.082 123.082 117.461 5.621 RESID 12 (S): HA 4.642 4.642 4.673 -0.031 RESID 12 (S): CA 57.769 57.769 57.901 -0.132 RESID 12 (S): CB 65.589 65.589 64.185 1.404 RESID 12 (S): H 7.364 7.364 7.953 -0.589 RESID 13 (G): N 111.342 111.342 113.729 -2.387 RESID 13 (G): CA 44.984 44.984 44.896 0.088 RESID 13 (G): H 8.403 8.403 8.532 -0.129 RESID 14 (V): N 119.976 119.976 122.335 -2.359 RESID 14 (V): HA 4.065 4.065 4.281 -0.216 RESID 14 (V): CA 64.423 64.423 62.394 2.029 RESID 14 (V): CB 33.537 33.537 32.069 1.468 RESID 14 (V): H 8.540 8.540 8.299 0.241 RESID 15 (C): HA 4.946 4.946 5.069 -0.123 RESID 15 (C): CA 57.919 57.919 58.019 -0.100 RESID 15 (C): CB 39.661 39.661 28.931 10.730 RESID 15 (C): H 8.289 8.289 8.696 -0.407 RESID 16 (G): N 114.030 114.030 111.341 2.689 RESID 16 (G): CA 45.808 45.808 45.033 0.774 RESID 16 (G): H 8.610 8.610 8.682 -0.072 RESID 17 (N): HA 4.876 4.876 5.011 -0.135 RESID 17 (N): CA 53.355 53.355 52.508 0.847 RESID 17 (N): H 7.335 7.335 7.649 -0.314 RESID 18 (N): HA 4.252 4.252 4.596 -0.344 RESID 18 (N): CB 39.481 39.481 38.442 1.039 RESID 18 (N): H 9.056 9.056 8.792 0.264 RESID 19 (G): N 107.723 107.723 108.273 -0.550 RESID 19 (G): CA 47.970 47.970 46.008 1.962 RESID 19 (G): H 8.565 8.565 8.456 0.109 RESID 20 (A): N 124.931 124.931 123.126 1.805 RESID 20 (A): HA 4.358 4.358 4.229 0.129 RESID 20 (A): CA 55.758 55.758 54.898 0.861 RESID 20 (A): CB 19.534 19.534 18.397 1.137 RESID 20 (A): H 7.949 7.949 8.132 -0.183 RESID 21 (C): HA 4.174 4.174 4.035 0.139 RESID 21 (C): CA 59.283 59.283 61.209 -1.926 RESID 21 (C): CB 37.802 37.802 24.913 12.889 RESID 21 (C): H 7.335 7.335 7.806 -0.471 RESID 22 (R): N 122.243 122.243 121.275 0.968 RESID 22 (R): HA 3.249 3.249 3.709 -0.460 RESID 22 (R): CA 54.049 54.049 59.981 -5.932 RESID 22 (R): CB 29.748 29.748 29.797 -0.049 RESID 22 (R): H 8.494 8.494 8.142 0.352 RESID 23 (N): N 114.938 114.938 117.226 -2.288 RESID 23 (N): HA 4.399 4.399 4.388 0.011 RESID 23 (N): H 8.271 8.271 8.446 -0.175 RESID 24 (Q): N 120.890 120.890 119.957 0.933 RESID 24 (Q): HA 4.107 4.107 4.102 0.005 RESID 24 (Q): CB 28.964 28.964 29.077 -0.113 RESID 24 (Q): H 8.221 8.221 7.894 0.327 RESID 25 (C): HA 4.241 4.241 4.254 -0.013 RESID 25 (C): CA 60.365 60.365 63.071 -2.706 RESID 25 (C): CB 38.032 38.032 25.575 12.457 RESID 25 (C): H 8.747 8.747 8.323 0.424 RESID 26 (I): N 119.696 119.696 122.113 -2.417 RESID 26 (I): HA 3.852 3.852 4.086 -0.234 RESID 26 (I): CA 66.031 66.031 63.426 2.605 RESID 26 (I): CB 40.352 40.352 36.618 3.733 RESID 26 (I): H 8.198 8.198 8.181 0.017 RESID 27 (R): HA 4.141 4.141 4.188 -0.047 RESID 27 (R): CA 60.507 60.507 58.988 1.519 RESID 27 (R): CB 32.042 32.042 30.257 1.785 RESID 27 (R): H 8.736 8.736 7.745 0.991 RESID 28 (L): HA 4.721 4.721 4.388 0.333 RESID 28 (L): CA 56.621 56.621 56.906 -0.285 RESID 28 (L): CB 43.722 43.722 42.701 1.021 RESID 28 (L): H 8.572 8.572 8.441 0.131 RESID 29 (E): N 115.746 115.746 115.831 -0.085 RESID 29 (E): HA 4.810 4.810 4.523 0.287 RESID 29 (E): CA 56.943 56.943 56.135 0.808 RESID 29 (E): CB 31.048 31.048 30.583 0.465 RESID 29 (E): H 7.032 7.032 7.739 -0.707 RESID 30 (K): HA 4.246 4.246 4.086 0.160 RESID 30 (K): CA 58.203 58.203 57.060 1.143 RESID 30 (K): H 7.475 7.475 7.690 -0.215 RESID 31 (A): N 120.618 120.618 120.237 0.381 RESID 31 (A): HA 4.009 4.009 3.952 0.057 RESID 31 (A): CA 51.807 51.807 51.604 0.203 RESID 31 (A): CB 14.022 14.022 20.133 -6.111 RESID 31 (A): H 7.974 7.974 8.054 -0.080 RESID 32 (R): N 113.739 113.739 121.380 -7.641 RESID 32 (R): HA 4.482 4.482 4.363 0.119 RESID 32 (R): H 8.230 8.230 8.261 -0.031 RESID 33 (H): HA 4.750 4.750 4.734 0.016 RESID 33 (H): CB 34.441 34.441 33.511 0.930 RESID 33 (H): H 7.683 7.683 7.548 0.135 RESID 34 (G): N 110.723 110.723 108.137 2.586 RESID 34 (G): CA 47.457 47.457 44.757 2.700 RESID 34 (G): H 6.313 6.313 7.477 -1.164 RESID 35 (S): HA 4.118 4.118 4.700 -0.582 RESID 35 (S): CA 61.816 61.816 56.900 4.916 RESID 35 (S): CB 73.315 73.315 65.853 7.462 RESID 35 (S): H 9.075 9.075 8.816 0.259 RESID 36 (C): HA 5.455 5.455 4.897 0.558 RESID 36 (C): CA 52.833 52.833 56.441 -3.608 RESID 36 (C): CB 37.259 37.259 24.918 12.341 RESID 36 (C): H 8.552 8.552 8.703 -0.151 RESID 37 (N): HA 4.999 4.999 4.654 0.345 RESID 37 (N): CA 52.088 52.088 52.981 -0.893 RESID 37 (N): CB 42.750 42.750 39.964 2.786 RESID 37 (N): H 9.079 9.079 7.891 1.188 RESID 38 (Y): HA 4.208 4.208 4.392 -0.184 RESID 38 (Y): H 8.829 8.829 8.754 0.075 RESID 39 (V): HA 3.887 3.887 3.943 -0.056 RESID 39 (V): CA 64.862 64.862 61.438 3.424 RESID 39 (V): H 7.680 7.680 7.812 -0.132 RESID 40 (F): HA 3.956 3.956 3.677 0.279 RESID 40 (F): CA 57.565 57.565 57.641 -0.076 RESID 40 (F): H 8.441 8.441 7.941 0.500 RESID 41 (P): HA 3.868 3.868 3.642 0.226 RESID 41 (P): CA 62.617 62.617 61.904 0.713 RESID 42 (A): HA 4.777 4.777 4.642 0.135 RESID 42 (A): CA 52.598 52.598 50.913 1.685 RESID 42 (A): CB 23.268 23.268 21.199 2.069 RESID 42 (A): H 8.286 8.286 7.176 1.110 RESID 43 (H): HA 4.954 4.954 4.783 0.171 RESID 43 (H): CA 56.597 56.597 56.909 -0.312 RESID 43 (H): CB 31.205 31.205 30.603 0.602 RESID 43 (H): H 8.588 8.588 8.740 -0.152 RESID 44 (K): HA 4.667 4.667 4.774 -0.107 RESID 44 (K): CA 55.564 55.564 53.577 1.987 RESID 44 (K): CB 37.018 37.018 36.157 0.861 RESID 44 (K): H 8.825 8.825 9.102 -0.277 RESID 45 (C): N 120.533 120.533 123.599 -3.066 RESID 45 (C): HA 4.714 4.714 4.088 0.626 RESID 45 (C): CB 36.420 36.420 25.675 10.745 RESID 45 (C): H 9.154 9.154 8.758 0.396 RESID 46 (I): N 133.530 133.530 129.857 3.673 RESID 46 (I): HA 4.159 4.159 4.579 -0.420 RESID 46 (I): CA 58.950 58.950 58.545 0.405 RESID 46 (I): CB 38.351 38.351 37.568 0.783 RESID 46 (I): H 8.773 8.773 9.067 -0.294 RESID 47 (C): N 120.445 120.445 127.260 -6.815 RESID 47 (C): HA 5.341 5.341 4.533 0.808 RESID 47 (C): CA 52.088 52.088 58.430 -6.342 RESID 47 (C): H 8.520 8.520 8.848 -0.328 RESID 48 (Y): N 116.569 116.569 119.807 -3.238 RESID 48 (Y): HA 5.280 5.280 4.989 0.291 RESID 48 (Y): CA 57.903 57.903 56.508 1.395 RESID 48 (Y): CB 42.520 42.520 39.984 2.535 RESID 48 (Y): H 7.870 7.870 9.175 -1.305 RESID 49 (F): N 122.029 122.029 121.489 0.540 RESID 49 (F): HA 4.961 4.961 5.028 -0.067 RESID 49 (F): H 9.162 9.162 9.303 -0.141 RESID 50 (P): HA 4.894 4.894 4.351 0.543 RESID 50 (P): CA 64.668 64.668 63.431 1.237 RESID 50 (P): CB 32.918 32.918 31.400 1.518 N HA C CA CB H RESID 4 (C): -0.294 0.385 ----- 1.655 ----- 0.757 RESID 5 (E): -2.280 -0.055 ----- ----- ----- -0.021 RESID 6 (K): ----- -0.064 ----- ----- 1.865 0.133 RESID 7 (P): ----- 0.122 ----- 1.623 0.771 ----- RESID 8 (S): ----- 0.299 ----- -0.149 1.168 0.196 RESID 9 (G): 6.247 ----- ----- 0.957 ----- 1.749 RESID 10 (T): -2.270 0.033 ----- 1.782 1.461 0.416 RESID 11 (W): 1.769 -0.615 ----- 0.281 -0.652 0.211 RESID 12 (S): 5.621 -0.031 ----- -0.132 1.404 -0.589 RESID 13 (G): -2.387 ----- ----- 0.088 ----- -0.129 RESID 14 (V): -2.359 -0.216 ----- 2.029 1.468 0.241 RESID 15 (C): ----- -0.123 ----- -0.100 10.730 -0.407 RESID 16 (G): 2.689 ----- ----- 0.774 ----- -0.072 RESID 17 (N): ----- -0.135 ----- 0.847 ----- -0.314 RESID 18 (N): ----- -0.344 ----- ----- 1.039 0.264 RESID 19 (G): -0.550 ----- ----- 1.962 ----- 0.109 RESID 20 (A): 1.805 0.129 ----- 0.861 1.137 -0.183 RESID 21 (C): ----- 0.139 ----- -1.926 12.889 -0.471 RESID 22 (R): 0.968 -0.460 ----- -5.932 -0.049 0.352 RESID 23 (N): -2.288 0.011 ----- ----- ----- -0.175 RESID 24 (Q): 0.933 0.005 ----- ----- -0.113 0.327 RESID 25 (C): ----- -0.013 ----- -2.706 12.457 0.424 RESID 26 (I): -2.417 -0.234 ----- 2.605 3.733 0.017 RESID 27 (R): ----- -0.047 ----- 1.519 1.785 0.991 RESID 28 (L): ----- 0.333 ----- -0.285 1.021 0.131 RESID 29 (E): -0.085 0.287 ----- 0.808 0.465 -0.707 RESID 30 (K): ----- 0.160 ----- 1.143 ----- -0.215 RESID 31 (A): 0.381 0.057 ----- 0.203 -6.111 -0.080 RESID 32 (R): -7.641 0.119 ----- ----- ----- -0.031 RESID 33 (H): ----- 0.016 ----- ----- 0.930 0.135 RESID 34 (G): 2.586 ----- ----- 2.700 ----- -1.164 RESID 35 (S): ----- -0.582 ----- 4.916 7.462 0.259 RESID 36 (C): ----- 0.558 ----- -3.608 12.341 -0.151 RESID 37 (N): ----- 0.345 ----- -0.893 2.786 1.188 RESID 38 (Y): ----- -0.184 ----- ----- ----- 0.075 RESID 39 (V): ----- -0.056 ----- 3.424 ----- -0.132 RESID 40 (F): ----- 0.279 ----- -0.076 ----- 0.500 RESID 41 (P): ----- 0.226 ----- 0.713 ----- ----- RESID 42 (A): ----- 0.135 ----- 1.685 2.069 1.110 RESID 43 (H): ----- 0.171 ----- -0.312 0.602 -0.152 RESID 44 (K): ----- -0.107 ----- 1.987 0.861 -0.277 RESID 45 (C): -3.066 0.626 ----- ----- 10.745 0.396 RESID 46 (I): 3.673 -0.420 ----- 0.405 0.783 -0.294 RESID 47 (C): -6.815 0.808 ----- -6.342 ----- -0.328 RESID 48 (Y): -3.238 0.291 ----- 1.395 2.535 -1.305 RESID 49 (F): 0.540 -0.067 ----- ----- ----- -0.141 RESID 50 (P): ----- 0.543 ----- 1.237 1.518 ----- DATA CS_STAT_INFO N RMS: 3.320 ppm Count: 24 Average Difference: 0.353 +/- 3.372 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 53 Average Difference: -0.066 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.208 ppm Count: 38 Average Difference: -0.399 +/- 2.201 ppm DATA CS_STAT_INFO CB RMS: 5.281 ppm Count: 31 Average Difference: -2.982 +/- 4.431 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 45 Average Difference: -0.063 +/- 0.551 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 5.129 5.129 4.781 0.348 RESID 3 (L): CA 54.667 54.667 54.477 0.190 RESID 3 (L): CB 46.077 46.077 45.850 0.227 RESID 3 (L): H 8.460 8.460 8.348 0.112 RESID 4 (C): N 122.129 122.129 122.104 0.025 RESID 4 (C): HA 5.134 5.134 4.700 0.434 RESID 4 (C): CA 60.428 60.428 58.378 2.050 RESID 4 (C): H 9.717 9.717 9.218 0.499 RESID 5 (E): N 122.663 122.663 125.667 -3.004 RESID 5 (E): HA 4.479 4.479 4.376 0.103 RESID 5 (E): H 8.801 8.801 8.570 0.231 RESID 6 (K): HA 4.762 4.762 4.846 -0.084 RESID 6 (K): CB 36.955 36.955 35.583 1.372 RESID 6 (K): H 9.057 9.057 8.967 0.090 RESID 7 (P): HA 4.468 4.468 4.455 0.013 RESID 7 (P): CA 64.390 64.390 62.920 1.470 RESID 7 (P): CB 32.996 32.996 31.567 1.429 RESID 8 (S): HA 4.751 4.751 4.312 0.439 RESID 8 (S): CA 59.388 59.388 59.511 -0.123 RESID 8 (S): CB 65.016 65.016 63.564 1.452 RESID 8 (S): H 8.628 8.628 8.205 0.423 RESID 9 (G): N 119.742 119.742 109.934 9.808 RESID 9 (G): CA 46.276 46.276 45.426 0.850 RESID 9 (G): H 10.642 10.642 9.310 1.332 RESID 10 (T): N 109.252 109.252 111.513 -2.261 RESID 10 (T): HA 4.506 4.506 4.491 0.015 RESID 10 (T): CA 63.146 63.146 61.257 1.889 RESID 10 (T): CB 71.462 71.462 69.843 1.619 RESID 10 (T): H 8.204 8.204 7.679 0.525 RESID 11 (W): N 125.850 125.850 123.189 2.661 RESID 11 (W): HA 4.126 4.126 4.727 -0.601 RESID 11 (W): CA 59.332 59.332 58.249 1.083 RESID 11 (W): CB 30.028 30.028 31.155 -1.127 RESID 11 (W): H 8.151 8.151 8.070 0.081 RESID 12 (S): N 123.082 123.082 116.192 6.890 RESID 12 (S): HA 4.642 4.642 4.728 -0.086 RESID 12 (S): CA 57.769 57.769 57.786 -0.017 RESID 12 (S): CB 65.589 65.589 66.050 -0.461 RESID 12 (S): H 7.364 7.364 7.694 -0.330 RESID 13 (G): N 111.342 111.342 112.000 -0.658 RESID 13 (G): CA 44.984 44.984 44.634 0.350 RESID 13 (G): H 8.403 8.403 8.204 0.199 RESID 14 (V): N 119.976 119.976 120.463 -0.487 RESID 14 (V): HA 4.065 4.065 4.268 -0.203 RESID 14 (V): CA 64.423 64.423 62.117 2.306 RESID 14 (V): CB 33.537 33.537 33.581 -0.044 RESID 14 (V): H 8.540 8.540 8.196 0.344 RESID 15 (C): HA 4.946 4.946 5.105 -0.159 RESID 15 (C): CA 57.919 57.919 58.353 -0.434 RESID 15 (C): CB 39.661 39.661 29.024 10.636 RESID 15 (C): H 8.289 8.289 8.309 -0.020 RESID 16 (G): N 114.030 114.030 112.082 1.948 RESID 16 (G): CA 45.808 45.808 45.125 0.683 RESID 16 (G): H 8.610 8.610 8.722 -0.112 RESID 17 (N): HA 4.876 4.876 4.826 0.050 RESID 17 (N): CA 53.355 53.355 52.557 0.798 RESID 17 (N): H 7.335 7.335 7.621 -0.286 RESID 18 (N): HA 4.252 4.252 4.690 -0.438 RESID 18 (N): CB 39.481 39.481 38.816 0.665 RESID 18 (N): H 9.056 9.056 8.739 0.317 RESID 19 (G): N 107.723 107.723 109.537 -1.814 RESID 19 (G): CA 47.970 47.970 46.199 1.771 RESID 19 (G): H 8.565 8.565 8.339 0.226 RESID 20 (A): N 124.931 124.931 124.867 0.064 RESID 20 (A): HA 4.358 4.358 4.255 0.103 RESID 20 (A): CA 55.758 55.758 54.844 0.914 RESID 20 (A): CB 19.534 19.534 18.194 1.340 RESID 20 (A): H 7.949 7.949 8.431 -0.482 RESID 21 (C): HA 4.174 4.174 3.903 0.271 RESID 21 (C): CA 59.283 59.283 61.580 -2.297 RESID 21 (C): CB 37.802 37.802 24.817 12.985 RESID 21 (C): H 7.335 7.335 8.087 -0.752 RESID 22 (R): N 122.243 122.243 121.166 1.077 RESID 22 (R): HA 3.249 3.249 3.742 -0.493 RESID 22 (R): CA 54.049 54.049 59.746 -5.697 RESID 22 (R): CB 29.748 29.748 29.781 -0.033 RESID 22 (R): H 8.494 8.494 7.694 0.800 RESID 23 (N): N 114.938 114.938 117.725 -2.787 RESID 23 (N): HA 4.399 4.399 4.369 0.030 RESID 23 (N): H 8.271 8.271 8.577 -0.306 RESID 24 (Q): N 120.890 120.890 120.079 0.811 RESID 24 (Q): HA 4.107 4.107 4.064 0.043 RESID 24 (Q): CB 28.964 28.964 29.034 -0.070 RESID 24 (Q): H 8.221 8.221 7.982 0.239 RESID 25 (C): HA 4.241 4.241 4.241 -0.000 RESID 25 (C): CA 60.365 60.365 62.967 -2.602 RESID 25 (C): CB 38.032 38.032 25.556 12.476 RESID 25 (C): H 8.747 8.747 8.053 0.694 RESID 26 (I): N 119.696 119.696 121.636 -1.940 RESID 26 (I): HA 3.852 3.852 4.167 -0.315 RESID 26 (I): CA 66.031 66.031 63.454 2.577 RESID 26 (I): CB 40.352 40.352 36.590 3.762 RESID 26 (I): H 8.198 8.198 7.956 0.242 RESID 27 (R): HA 4.141 4.141 4.220 -0.079 RESID 27 (R): CA 60.507 60.507 59.383 1.124 RESID 27 (R): CB 32.042 32.042 30.138 1.904 RESID 27 (R): H 8.736 8.736 7.702 1.034 RESID 28 (L): HA 4.721 4.721 4.173 0.548 RESID 28 (L): CA 56.621 56.621 57.977 -1.357 RESID 28 (L): CB 43.722 43.722 42.113 1.609 RESID 28 (L): H 8.572 8.572 8.597 -0.025 RESID 29 (E): N 115.746 115.746 116.431 -0.685 RESID 29 (E): HA 4.810 4.810 4.320 0.490 RESID 29 (E): CA 56.943 56.943 56.830 0.114 RESID 29 (E): CB 31.048 31.048 29.682 1.366 RESID 29 (E): H 7.032 7.032 8.000 -0.968 RESID 30 (K): HA 4.246 4.246 4.181 0.065 RESID 30 (K): CA 58.203 58.203 56.894 1.309 RESID 30 (K): H 7.475 7.475 7.723 -0.248 RESID 31 (A): N 120.618 120.618 120.633 -0.015 RESID 31 (A): HA 4.009 4.009 3.935 0.074 RESID 31 (A): CA 51.807 51.807 51.611 0.196 RESID 31 (A): CB 14.022 14.022 20.045 -6.023 RESID 31 (A): H 7.974 7.974 8.183 -0.209 RESID 32 (R): N 113.739 113.739 121.977 -8.238 RESID 32 (R): HA 4.482 4.482 4.430 0.052 RESID 32 (R): H 8.230 8.230 8.473 -0.243 RESID 33 (H): HA 4.750 4.750 4.699 0.051 RESID 33 (H): CB 34.441 34.441 33.573 0.868 RESID 33 (H): H 7.683 7.683 7.641 0.043 RESID 34 (G): N 110.723 110.723 105.586 5.137 RESID 34 (G): CA 47.457 47.457 45.272 2.185 RESID 34 (G): H 6.313 6.313 7.138 -0.825 RESID 35 (S): HA 4.118 4.118 4.597 -0.479 RESID 35 (S): CA 61.816 61.816 58.106 3.710 RESID 35 (S): CB 73.315 73.315 65.489 7.826 RESID 35 (S): H 9.075 9.075 8.744 0.331 RESID 36 (C): HA 5.455 5.455 5.001 0.454 RESID 36 (C): CA 52.833 52.833 56.568 -3.735 RESID 36 (C): CB 37.259 37.259 25.286 11.973 RESID 36 (C): H 8.552 8.552 8.913 -0.361 RESID 37 (N): HA 4.999 4.999 4.589 0.410 RESID 37 (N): CA 52.088 52.088 53.073 -0.985 RESID 37 (N): CB 42.750 42.750 39.525 3.225 RESID 37 (N): H 9.079 9.079 7.964 1.115 RESID 38 (Y): HA 4.208 4.208 4.139 0.069 RESID 38 (Y): H 8.829 8.829 8.752 0.078 RESID 39 (V): HA 3.887 3.887 3.951 -0.064 RESID 39 (V): CA 64.862 64.862 61.119 3.743 RESID 39 (V): H 7.680 7.680 7.500 0.180 RESID 40 (F): HA 3.956 3.956 3.693 0.263 RESID 40 (F): CA 57.565 57.565 57.298 0.267 RESID 40 (F): H 8.441 8.441 8.000 0.441 RESID 41 (P): HA 3.868 3.868 3.474 0.394 RESID 41 (P): CA 62.617 62.617 61.868 0.749 RESID 42 (A): HA 4.777 4.777 4.706 0.071 RESID 42 (A): CA 52.598 52.598 50.715 1.883 RESID 42 (A): CB 23.268 23.268 21.856 1.412 RESID 42 (A): H 8.286 8.286 7.433 0.853 RESID 43 (H): HA 4.954 4.954 5.300 -0.346 RESID 43 (H): CA 56.597 56.597 56.252 0.345 RESID 43 (H): CB 31.205 31.205 30.922 0.283 RESID 43 (H): H 8.588 8.588 8.701 -0.113 RESID 44 (K): HA 4.667 4.667 4.789 -0.122 RESID 44 (K): CA 55.564 55.564 53.628 1.936 RESID 44 (K): CB 37.018 37.018 36.378 0.640 RESID 44 (K): H 8.825 8.825 8.873 -0.048 RESID 45 (C): N 120.533 120.533 122.260 -1.727 RESID 45 (C): HA 4.714 4.714 4.205 0.509 RESID 45 (C): CB 36.420 36.420 25.858 10.562 RESID 45 (C): H 9.154 9.154 8.661 0.493 RESID 46 (I): N 133.530 133.530 130.208 3.322 RESID 46 (I): HA 4.159 4.159 4.651 -0.492 RESID 46 (I): CA 58.950 58.950 59.049 -0.099 RESID 46 (I): CB 38.351 38.351 39.336 -0.985 RESID 46 (I): H 8.773 8.773 8.940 -0.167 RESID 47 (C): N 120.445 120.445 127.273 -6.828 RESID 47 (C): HA 5.341 5.341 4.580 0.761 RESID 47 (C): CA 52.088 52.088 58.371 -6.283 RESID 47 (C): H 8.520 8.520 9.060 -0.540 RESID 48 (Y): N 116.569 116.569 121.918 -5.349 RESID 48 (Y): HA 5.280 5.280 4.650 0.630 RESID 48 (Y): CA 57.903 57.903 56.074 1.829 RESID 48 (Y): CB 42.520 42.520 38.814 3.706 RESID 48 (Y): H 7.870 7.870 9.248 -1.378 RESID 49 (F): N 122.029 122.029 122.603 -0.574 RESID 49 (F): HA 4.961 4.961 4.972 -0.011 RESID 49 (F): H 9.162 9.162 8.756 0.406 RESID 50 (P): HA 4.894 4.894 4.674 0.220 RESID 50 (P): CA 64.668 64.668 62.754 1.914 RESID 50 (P): CB 32.918 32.918 31.122 1.796 N HA C CA CB H RESID 4 (C): 0.025 0.434 ----- 2.050 ----- 0.499 RESID 5 (E): -3.004 0.103 ----- ----- ----- 0.231 RESID 6 (K): ----- -0.084 ----- ----- 1.372 0.090 RESID 7 (P): ----- 0.013 ----- 1.470 1.429 ----- RESID 8 (S): ----- 0.439 ----- -0.123 1.452 0.423 RESID 9 (G): 9.808 ----- ----- 0.850 ----- 1.332 RESID 10 (T): -2.261 0.015 ----- 1.889 1.619 0.525 RESID 11 (W): 2.661 -0.601 ----- 1.083 -1.127 0.081 RESID 12 (S): 6.890 -0.086 ----- -0.017 -0.461 -0.330 RESID 13 (G): -0.658 ----- ----- 0.350 ----- 0.199 RESID 14 (V): -0.487 -0.203 ----- 2.306 -0.044 0.344 RESID 15 (C): ----- -0.159 ----- -0.434 10.636 -0.020 RESID 16 (G): 1.948 ----- ----- 0.683 ----- -0.112 RESID 17 (N): ----- 0.050 ----- 0.798 ----- -0.286 RESID 18 (N): ----- -0.438 ----- ----- 0.665 0.317 RESID 19 (G): -1.814 ----- ----- 1.771 ----- 0.226 RESID 20 (A): 0.064 0.103 ----- 0.914 1.340 -0.482 RESID 21 (C): ----- 0.271 ----- -2.297 12.985 -0.752 RESID 22 (R): 1.077 -0.493 ----- -5.697 -0.033 0.800 RESID 23 (N): -2.787 0.030 ----- ----- ----- -0.306 RESID 24 (Q): 0.811 0.043 ----- ----- -0.070 0.239 RESID 25 (C): ----- -0.000 ----- -2.602 12.476 0.694 RESID 26 (I): -1.940 -0.315 ----- 2.577 3.762 0.242 RESID 27 (R): ----- -0.079 ----- 1.124 1.904 1.034 RESID 28 (L): ----- 0.548 ----- -1.357 1.609 -0.025 RESID 29 (E): -0.685 0.490 ----- 0.114 1.366 -0.968 RESID 30 (K): ----- 0.065 ----- 1.309 ----- -0.248 RESID 31 (A): -0.015 0.074 ----- 0.196 -6.023 -0.209 RESID 32 (R): -8.238 0.052 ----- ----- ----- -0.243 RESID 33 (H): ----- 0.051 ----- ----- 0.868 0.043 RESID 34 (G): 5.137 ----- ----- 2.185 ----- -0.825 RESID 35 (S): ----- -0.479 ----- 3.710 7.826 0.331 RESID 36 (C): ----- 0.454 ----- -3.735 11.973 -0.361 RESID 37 (N): ----- 0.410 ----- -0.985 3.225 1.115 RESID 38 (Y): ----- 0.069 ----- ----- ----- 0.078 RESID 39 (V): ----- -0.064 ----- 3.743 ----- 0.180 RESID 40 (F): ----- 0.263 ----- 0.267 ----- 0.441 RESID 41 (P): ----- 0.394 ----- 0.749 ----- ----- RESID 42 (A): ----- 0.071 ----- 1.883 1.412 0.853 RESID 43 (H): ----- -0.346 ----- 0.345 0.283 -0.113 RESID 44 (K): ----- -0.122 ----- 1.936 0.640 -0.048 RESID 45 (C): -1.727 0.509 ----- ----- 10.562 0.493 RESID 46 (I): 3.322 -0.492 ----- -0.099 -0.985 -0.167 RESID 47 (C): -6.828 0.761 ----- -6.283 ----- -0.540 RESID 48 (Y): -5.349 0.630 ----- 1.829 3.706 -1.378 RESID 49 (F): -0.574 -0.011 ----- ----- ----- 0.406 RESID 50 (P): ----- 0.220 ----- 1.914 1.796 ----- DATA CS_STAT_INFO N RMS: 3.928 ppm Count: 24 Average Difference: 0.193 +/- 4.008 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 53 Average Difference: -0.078 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.180 ppm Count: 38 Average Difference: -0.384 +/- 2.175 ppm DATA CS_STAT_INFO CB RMS: 5.255 ppm Count: 31 Average Difference: -2.787 +/- 4.529 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 45 Average Difference: -0.087 +/- 0.539 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 5.129 5.129 5.276 -0.147 RESID 3 (L): CA 54.667 54.667 53.995 0.672 RESID 3 (L): CB 46.077 46.077 45.341 0.736 RESID 3 (L): H 8.460 8.460 7.891 0.569 RESID 4 (C): N 122.129 122.129 123.997 -1.868 RESID 4 (C): HA 5.134 5.134 4.691 0.443 RESID 4 (C): CA 60.428 60.428 58.427 2.001 RESID 4 (C): H 9.717 9.717 9.313 0.404 RESID 5 (E): N 122.663 122.663 125.791 -3.128 RESID 5 (E): HA 4.479 4.479 4.479 -0.000 RESID 5 (E): H 8.801 8.801 8.639 0.162 RESID 6 (K): HA 4.762 4.762 4.856 -0.094 RESID 6 (K): CB 36.955 36.955 35.696 1.259 RESID 6 (K): H 9.057 9.057 9.032 0.025 RESID 7 (P): HA 4.468 4.468 4.454 0.014 RESID 7 (P): CA 64.390 64.390 63.069 1.321 RESID 7 (P): CB 32.996 32.996 31.802 1.194 RESID 8 (S): HA 4.751 4.751 4.394 0.357 RESID 8 (S): CA 59.388 59.388 59.504 -0.116 RESID 8 (S): CB 65.016 65.016 64.034 0.982 RESID 8 (S): H 8.628 8.628 8.464 0.164 RESID 9 (G): N 119.742 119.742 113.596 6.146 RESID 9 (G): CA 46.276 46.276 45.467 0.810 RESID 9 (G): H 10.642 10.642 8.634 2.008 RESID 10 (T): N 109.252 109.252 112.515 -3.263 RESID 10 (T): HA 4.506 4.506 4.523 -0.017 RESID 10 (T): CA 63.146 63.146 62.239 0.907 RESID 10 (T): CB 71.462 71.462 70.138 1.325 RESID 10 (T): H 8.204 8.204 7.919 0.285 RESID 11 (W): N 125.850 125.850 124.361 1.489 RESID 11 (W): HA 4.126 4.126 4.704 -0.578 RESID 11 (W): CA 59.332 59.332 58.652 0.680 RESID 11 (W): CB 30.028 30.028 30.710 -0.683 RESID 11 (W): H 8.151 8.151 7.795 0.356 RESID 12 (S): N 123.082 123.082 117.861 5.221 RESID 12 (S): HA 4.642 4.642 4.789 -0.147 RESID 12 (S): CA 57.769 57.769 57.884 -0.115 RESID 12 (S): CB 65.589 65.589 65.138 0.451 RESID 12 (S): H 7.364 7.364 8.130 -0.766 RESID 13 (G): N 111.342 111.342 113.430 -2.088 RESID 13 (G): CA 44.984 44.984 44.794 0.190 RESID 13 (G): H 8.403 8.403 8.397 0.006 RESID 14 (V): N 119.976 119.976 121.562 -1.586 RESID 14 (V): HA 4.065 4.065 4.236 -0.171 RESID 14 (V): CA 64.423 64.423 63.166 1.257 RESID 14 (V): CB 33.537 33.537 33.356 0.181 RESID 14 (V): H 8.540 8.540 8.214 0.326 RESID 15 (C): HA 4.946 4.946 5.290 -0.344 RESID 15 (C): CA 57.919 57.919 56.822 1.097 RESID 15 (C): CB 39.661 39.661 28.977 10.684 RESID 15 (C): H 8.289 8.289 8.030 0.259 RESID 16 (G): N 114.030 114.030 108.096 5.934 RESID 16 (G): CA 45.808 45.808 44.872 0.936 RESID 16 (G): H 8.610 8.610 8.883 -0.273 RESID 17 (N): HA 4.876 4.876 4.960 -0.083 RESID 17 (N): CA 53.355 53.355 52.848 0.507 RESID 17 (N): H 7.335 7.335 8.079 -0.744 RESID 18 (N): HA 4.252 4.252 4.445 -0.193 RESID 18 (N): CB 39.481 39.481 38.104 1.377 RESID 18 (N): H 9.056 9.056 8.874 0.182 RESID 19 (G): N 107.723 107.723 107.587 0.136 RESID 19 (G): CA 47.970 47.970 46.267 1.703 RESID 19 (G): H 8.565 8.565 8.400 0.165 RESID 20 (A): N 124.931 124.931 123.616 1.315 RESID 20 (A): HA 4.358 4.358 4.193 0.165 RESID 20 (A): CA 55.758 55.758 54.983 0.775 RESID 20 (A): CB 19.534 19.534 18.375 1.159 RESID 20 (A): H 7.949 7.949 7.991 -0.042 RESID 21 (C): HA 4.174 4.174 4.059 0.115 RESID 21 (C): CA 59.283 59.283 63.215 -3.932 RESID 21 (C): CB 37.802 37.802 24.945 12.857 RESID 21 (C): H 7.335 7.335 8.000 -0.665 RESID 22 (R): N 122.243 122.243 120.764 1.479 RESID 22 (R): HA 3.249 3.249 3.678 -0.429 RESID 22 (R): CA 54.049 54.049 59.974 -5.925 RESID 22 (R): CB 29.748 29.748 29.737 0.011 RESID 22 (R): H 8.494 8.494 8.059 0.435 RESID 23 (N): N 114.938 114.938 117.339 -2.401 RESID 23 (N): HA 4.399 4.399 4.356 0.043 RESID 23 (N): H 8.271 8.271 8.402 -0.131 RESID 24 (Q): N 120.890 120.890 119.998 0.892 RESID 24 (Q): HA 4.107 4.107 4.069 0.038 RESID 24 (Q): CB 28.964 28.964 29.064 -0.100 RESID 24 (Q): H 8.221 8.221 8.211 0.010 RESID 25 (C): HA 4.241 4.241 4.244 -0.003 RESID 25 (C): CA 60.365 60.365 63.121 -2.756 RESID 25 (C): CB 38.032 38.032 25.600 12.432 RESID 25 (C): H 8.747 8.747 8.617 0.130 RESID 26 (I): N 119.696 119.696 121.540 -1.844 RESID 26 (I): HA 3.852 3.852 4.100 -0.248 RESID 26 (I): CA 66.031 66.031 63.268 2.763 RESID 26 (I): CB 40.352 40.352 36.462 3.890 RESID 26 (I): H 8.198 8.198 8.273 -0.075 RESID 27 (R): HA 4.141 4.141 4.150 -0.009 RESID 27 (R): CA 60.507 60.507 59.372 1.135 RESID 27 (R): CB 32.042 32.042 30.546 1.496 RESID 27 (R): H 8.736 8.736 7.965 0.771 RESID 28 (L): HA 4.721 4.721 4.392 0.329 RESID 28 (L): CA 56.621 56.621 56.290 0.331 RESID 28 (L): CB 43.722 43.722 42.597 1.125 RESID 28 (L): H 8.572 8.572 8.246 0.326 RESID 29 (E): N 115.746 115.746 115.431 0.315 RESID 29 (E): HA 4.810 4.810 4.566 0.244 RESID 29 (E): CA 56.943 56.943 55.739 1.204 RESID 29 (E): CB 31.048 31.048 30.829 0.219 RESID 29 (E): H 7.032 7.032 7.652 -0.620 RESID 30 (K): HA 4.246 4.246 4.044 0.202 RESID 30 (K): CA 58.203 58.203 57.163 1.040 RESID 30 (K): H 7.475 7.475 7.704 -0.229 RESID 31 (A): N 120.618 120.618 119.917 0.701 RESID 31 (A): HA 4.009 4.009 4.027 -0.018 RESID 31 (A): CA 51.807 51.807 51.299 0.508 RESID 31 (A): CB 14.022 14.022 20.230 -6.208 RESID 31 (A): H 7.974 7.974 8.012 -0.038 RESID 32 (R): N 113.739 113.739 120.283 -6.544 RESID 32 (R): HA 4.482 4.482 4.451 0.031 RESID 32 (R): H 8.230 8.230 8.317 -0.087 RESID 33 (H): HA 4.750 4.750 4.649 0.101 RESID 33 (H): CB 34.441 34.441 33.303 1.138 RESID 33 (H): H 7.683 7.683 7.548 0.135 RESID 34 (G): N 110.723 110.723 106.675 4.048 RESID 34 (G): CA 47.457 47.457 45.149 2.308 RESID 34 (G): H 6.313 6.313 7.045 -0.732 RESID 35 (S): HA 4.118 4.118 4.798 -0.680 RESID 35 (S): CA 61.816 61.816 57.656 4.160 RESID 35 (S): CB 73.315 73.315 65.435 7.880 RESID 35 (S): H 9.075 9.075 8.977 0.097 RESID 36 (C): HA 5.455 5.455 4.972 0.483 RESID 36 (C): CA 52.833 52.833 57.841 -5.008 RESID 36 (C): CB 37.259 37.259 25.115 12.144 RESID 36 (C): H 8.552 8.552 8.632 -0.080 RESID 37 (N): HA 4.999 4.999 4.694 0.305 RESID 37 (N): CA 52.088 52.088 52.833 -0.745 RESID 37 (N): CB 42.750 42.750 39.742 3.007 RESID 37 (N): H 9.079 9.079 8.245 0.834 RESID 38 (Y): HA 4.208 4.208 4.511 -0.303 RESID 38 (Y): H 8.829 8.829 8.608 0.221 RESID 39 (V): HA 3.887 3.887 4.043 -0.156 RESID 39 (V): CA 64.862 64.862 60.810 4.052 RESID 39 (V): H 7.680 7.680 7.943 -0.263 RESID 40 (F): HA 3.956 3.956 3.775 0.181 RESID 40 (F): CA 57.565 57.565 57.672 -0.107 RESID 40 (F): H 8.441 8.441 8.338 0.103 RESID 41 (P): HA 3.868 3.868 3.772 0.096 RESID 41 (P): CA 62.617 62.617 61.922 0.695 RESID 42 (A): HA 4.777 4.777 4.626 0.151 RESID 42 (A): CA 52.598 52.598 50.519 2.079 RESID 42 (A): CB 23.268 23.268 21.155 2.113 RESID 42 (A): H 8.286 8.286 7.373 0.913 RESID 43 (H): HA 4.954 4.954 5.355 -0.401 RESID 43 (H): CA 56.597 56.597 55.464 1.133 RESID 43 (H): CB 31.205 31.205 30.758 0.447 RESID 43 (H): H 8.588 8.588 8.601 -0.013 RESID 44 (K): HA 4.667 4.667 4.710 -0.043 RESID 44 (K): CA 55.564 55.564 53.625 1.939 RESID 44 (K): CB 37.018 37.018 34.937 2.082 RESID 44 (K): H 8.825 8.825 8.726 0.099 RESID 45 (C): N 120.533 120.533 123.999 -3.466 RESID 45 (C): HA 4.714 4.714 4.149 0.565 RESID 45 (C): CB 36.420 36.420 25.447 10.973 RESID 45 (C): H 9.154 9.154 8.836 0.318 RESID 46 (I): N 133.530 133.530 129.411 4.119 RESID 46 (I): HA 4.159 4.159 4.687 -0.528 RESID 46 (I): CA 58.950 58.950 58.836 0.114 RESID 46 (I): CB 38.351 38.351 40.120 -1.769 RESID 46 (I): H 8.773 8.773 8.318 0.455 RESID 47 (C): N 120.445 120.445 126.267 -5.822 RESID 47 (C): HA 5.341 5.341 4.730 0.611 RESID 47 (C): CA 52.088 52.088 58.010 -5.922 RESID 47 (C): H 8.520 8.520 9.302 -0.782 RESID 48 (Y): N 116.569 116.569 119.526 -2.957 RESID 48 (Y): HA 5.280 5.280 4.710 0.570 RESID 48 (Y): CA 57.903 57.903 56.023 1.881 RESID 48 (Y): CB 42.520 42.520 39.491 3.029 RESID 48 (Y): H 7.870 7.870 9.274 -1.404 RESID 49 (F): N 122.029 122.029 121.492 0.537 RESID 49 (F): HA 4.961 4.961 5.000 -0.038 RESID 49 (F): H 9.162 9.162 8.527 0.635 RESID 50 (P): HA 4.894 4.894 4.598 0.296 RESID 50 (P): CA 64.668 64.668 63.505 1.163 RESID 50 (P): CB 32.918 32.918 31.054 1.864 N HA C CA CB H RESID 4 (C): -1.868 0.443 ----- 2.001 ----- 0.404 RESID 5 (E): -3.128 -0.000 ----- ----- ----- 0.162 RESID 6 (K): ----- -0.094 ----- ----- 1.259 0.025 RESID 7 (P): ----- 0.014 ----- 1.321 1.194 ----- RESID 8 (S): ----- 0.357 ----- -0.116 0.982 0.164 RESID 9 (G): 6.146 ----- ----- 0.810 ----- 2.008 RESID 10 (T): -3.263 -0.017 ----- 0.907 1.325 0.285 RESID 11 (W): 1.489 -0.578 ----- 0.680 -0.683 0.356 RESID 12 (S): 5.221 -0.147 ----- -0.115 0.451 -0.766 RESID 13 (G): -2.088 ----- ----- 0.190 ----- 0.006 RESID 14 (V): -1.586 -0.171 ----- 1.257 0.181 0.326 RESID 15 (C): ----- -0.344 ----- 1.097 10.684 0.259 RESID 16 (G): 5.934 ----- ----- 0.936 ----- -0.273 RESID 17 (N): ----- -0.083 ----- 0.507 ----- -0.744 RESID 18 (N): ----- -0.193 ----- ----- 1.377 0.182 RESID 19 (G): 0.136 ----- ----- 1.703 ----- 0.165 RESID 20 (A): 1.315 0.165 ----- 0.775 1.159 -0.042 RESID 21 (C): ----- 0.115 ----- -3.932 12.857 -0.665 RESID 22 (R): 1.479 -0.429 ----- -5.925 0.011 0.435 RESID 23 (N): -2.401 0.043 ----- ----- ----- -0.131 RESID 24 (Q): 0.892 0.038 ----- ----- -0.100 0.010 RESID 25 (C): ----- -0.003 ----- -2.756 12.432 0.130 RESID 26 (I): -1.844 -0.248 ----- 2.763 3.890 -0.075 RESID 27 (R): ----- -0.009 ----- 1.135 1.496 0.771 RESID 28 (L): ----- 0.329 ----- 0.331 1.125 0.326 RESID 29 (E): 0.315 0.244 ----- 1.204 0.219 -0.620 RESID 30 (K): ----- 0.202 ----- 1.040 ----- -0.229 RESID 31 (A): 0.701 -0.018 ----- 0.508 -6.208 -0.038 RESID 32 (R): -6.544 0.031 ----- ----- ----- -0.087 RESID 33 (H): ----- 0.101 ----- ----- 1.138 0.135 RESID 34 (G): 4.048 ----- ----- 2.308 ----- -0.732 RESID 35 (S): ----- -0.680 ----- 4.160 7.880 0.097 RESID 36 (C): ----- 0.483 ----- -5.008 12.144 -0.080 RESID 37 (N): ----- 0.305 ----- -0.745 3.007 0.834 RESID 38 (Y): ----- -0.303 ----- ----- ----- 0.221 RESID 39 (V): ----- -0.156 ----- 4.052 ----- -0.263 RESID 40 (F): ----- 0.181 ----- -0.107 ----- 0.103 RESID 41 (P): ----- 0.096 ----- 0.695 ----- ----- RESID 42 (A): ----- 0.151 ----- 2.079 2.113 0.913 RESID 43 (H): ----- -0.401 ----- 1.133 0.447 -0.013 RESID 44 (K): ----- -0.043 ----- 1.939 2.082 0.099 RESID 45 (C): -3.466 0.565 ----- ----- 10.973 0.318 RESID 46 (I): 4.119 -0.528 ----- 0.114 -1.769 0.455 RESID 47 (C): -5.822 0.611 ----- -5.922 ----- -0.782 RESID 48 (Y): -2.957 0.570 ----- 1.881 3.029 -1.404 RESID 49 (F): 0.537 -0.038 ----- ----- ----- 0.635 RESID 50 (P): ----- 0.296 ----- 1.163 1.864 ----- DATA CS_STAT_INFO N RMS: 3.409 ppm Count: 24 Average Difference: 0.110 +/- 3.480 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 53 Average Difference: -0.037 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.295 ppm Count: 38 Average Difference: -0.388 +/- 2.292 ppm DATA CS_STAT_INFO CB RMS: 5.287 ppm Count: 31 Average Difference: -2.816 +/- 4.549 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 45 Average Difference: -0.077 +/- 0.550 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 5.129 5.129 4.275 0.854 RESID 3 (L): CA 54.667 54.667 55.992 -1.325 RESID 3 (L): CB 46.077 46.077 42.256 3.821 RESID 3 (L): H 8.460 8.460 8.300 0.160 RESID 4 (C): N 122.129 122.129 124.964 -2.835 RESID 4 (C): HA 5.134 5.134 4.555 0.579 RESID 4 (C): CA 60.428 60.428 58.868 1.560 RESID 4 (C): H 9.717 9.717 8.965 0.752 RESID 5 (E): N 122.663 122.663 125.669 -3.006 RESID 5 (E): HA 4.479 4.479 4.616 -0.137 RESID 5 (E): H 8.801 8.801 8.627 0.173 RESID 6 (K): HA 4.762 4.762 4.880 -0.118 RESID 6 (K): CB 36.955 36.955 35.593 1.362 RESID 6 (K): H 9.057 9.057 9.034 0.023 RESID 7 (P): HA 4.468 4.468 4.473 -0.005 RESID 7 (P): CA 64.390 64.390 63.023 1.367 RESID 7 (P): CB 32.996 32.996 31.857 1.139 RESID 8 (S): HA 4.751 4.751 4.384 0.367 RESID 8 (S): CA 59.388 59.388 59.437 -0.049 RESID 8 (S): CB 65.016 65.016 63.997 1.019 RESID 8 (S): H 8.628 8.628 8.354 0.274 RESID 9 (G): N 119.742 119.742 113.732 6.010 RESID 9 (G): CA 46.276 46.276 45.404 0.872 RESID 9 (G): H 10.642 10.642 9.164 1.478 RESID 10 (T): N 109.252 109.252 112.063 -2.811 RESID 10 (T): HA 4.506 4.506 4.534 -0.028 RESID 10 (T): CA 63.146 63.146 61.610 1.536 RESID 10 (T): CB 71.462 71.462 70.240 1.222 RESID 10 (T): H 8.204 8.204 7.854 0.350 RESID 11 (W): N 125.850 125.850 124.520 1.330 RESID 11 (W): HA 4.126 4.126 4.812 -0.686 RESID 11 (W): CA 59.332 59.332 58.590 0.743 RESID 11 (W): CB 30.028 30.028 30.677 -0.649 RESID 11 (W): H 8.151 8.151 7.972 0.179 RESID 12 (S): N 123.082 123.082 117.341 5.741 RESID 12 (S): HA 4.642 4.642 4.690 -0.048 RESID 12 (S): CA 57.769 57.769 58.129 -0.360 RESID 12 (S): CB 65.589 65.589 64.095 1.494 RESID 12 (S): H 7.364 7.364 7.940 -0.576 RESID 13 (G): N 111.342 111.342 113.578 -2.236 RESID 13 (G): CA 44.984 44.984 44.595 0.389 RESID 13 (G): H 8.403 8.403 8.383 0.020 RESID 14 (V): N 119.976 119.976 121.115 -1.139 RESID 14 (V): HA 4.065 4.065 4.423 -0.358 RESID 14 (V): CA 64.423 64.423 62.407 2.016 RESID 14 (V): CB 33.537 33.537 31.698 1.839 RESID 14 (V): H 8.540 8.540 8.245 0.295 RESID 15 (C): HA 4.946 4.946 5.182 -0.236 RESID 15 (C): CA 57.919 57.919 58.021 -0.102 RESID 15 (C): CB 39.661 39.661 29.049 10.612 RESID 15 (C): H 8.289 8.289 8.230 0.059 RESID 16 (G): N 114.030 114.030 107.671 6.359 RESID 16 (G): CA 45.808 45.808 45.041 0.767 RESID 16 (G): H 8.610 8.610 8.801 -0.191 RESID 17 (N): HA 4.876 4.876 4.819 0.057 RESID 17 (N): CA 53.355 53.355 52.765 0.590 RESID 17 (N): H 7.335 7.335 7.939 -0.604 RESID 18 (N): HA 4.252 4.252 4.380 -0.128 RESID 18 (N): CB 39.481 39.481 38.487 0.994 RESID 18 (N): H 9.056 9.056 8.758 0.298 RESID 19 (G): N 107.723 107.723 107.889 -0.166 RESID 19 (G): CA 47.970 47.970 46.285 1.685 RESID 19 (G): H 8.565 8.565 8.458 0.107 RESID 20 (A): N 124.931 124.931 124.686 0.245 RESID 20 (A): HA 4.358 4.358 4.291 0.067 RESID 20 (A): CA 55.758 55.758 54.793 0.965 RESID 20 (A): CB 19.534 19.534 18.317 1.217 RESID 20 (A): H 7.949 7.949 8.376 -0.427 RESID 21 (C): HA 4.174 4.174 3.827 0.347 RESID 21 (C): CA 59.283 59.283 61.234 -1.951 RESID 21 (C): CB 37.802 37.802 24.750 13.052 RESID 21 (C): H 7.335 7.335 7.782 -0.447 RESID 22 (R): N 122.243 122.243 121.393 0.850 RESID 22 (R): HA 3.249 3.249 3.712 -0.463 RESID 22 (R): CA 54.049 54.049 59.831 -5.782 RESID 22 (R): CB 29.748 29.748 29.802 -0.054 RESID 22 (R): H 8.494 8.494 8.242 0.252 RESID 23 (N): N 114.938 114.938 117.887 -2.949 RESID 23 (N): HA 4.399 4.399 4.359 0.040 RESID 23 (N): H 8.271 8.271 8.609 -0.338 RESID 24 (Q): N 120.890 120.890 119.992 0.898 RESID 24 (Q): HA 4.107 4.107 4.072 0.035 RESID 24 (Q): CB 28.964 28.964 29.037 -0.073 RESID 24 (Q): H 8.221 8.221 7.937 0.284 RESID 25 (C): HA 4.241 4.241 4.251 -0.010 RESID 25 (C): CA 60.365 60.365 63.030 -2.665 RESID 25 (C): CB 38.032 38.032 25.618 12.414 RESID 25 (C): H 8.747 8.747 8.164 0.583 RESID 26 (I): N 119.696 119.696 121.496 -1.800 RESID 26 (I): HA 3.852 3.852 4.219 -0.367 RESID 26 (I): CA 66.031 66.031 63.431 2.600 RESID 26 (I): CB 40.352 40.352 36.293 4.059 RESID 26 (I): H 8.198 8.198 8.330 -0.132 RESID 27 (R): HA 4.141 4.141 4.219 -0.078 RESID 27 (R): CA 60.507 60.507 58.162 2.345 RESID 27 (R): CB 32.042 32.042 29.830 2.212 RESID 27 (R): H 8.736 8.736 8.185 0.551 RESID 28 (L): HA 4.721 4.721 4.264 0.457 RESID 28 (L): CA 56.621 56.621 57.676 -1.055 RESID 28 (L): CB 43.722 43.722 42.158 1.564 RESID 28 (L): H 8.572 8.572 8.399 0.173 RESID 29 (E): N 115.746 115.746 116.819 -1.073 RESID 29 (E): HA 4.810 4.810 4.345 0.465 RESID 29 (E): CA 56.943 56.943 56.526 0.416 RESID 29 (E): CB 31.048 31.048 29.784 1.264 RESID 29 (E): H 7.032 7.032 7.901 -0.869 RESID 30 (K): HA 4.246 4.246 4.159 0.087 RESID 30 (K): CA 58.203 58.203 56.980 1.223 RESID 30 (K): H 7.475 7.475 7.693 -0.218 RESID 31 (A): N 120.618 120.618 119.915 0.703 RESID 31 (A): HA 4.009 4.009 4.085 -0.076 RESID 31 (A): CA 51.807 51.807 51.173 0.634 RESID 31 (A): CB 14.022 14.022 20.339 -6.317 RESID 31 (A): H 7.974 7.974 8.219 -0.245 RESID 32 (R): N 113.739 113.739 121.488 -7.749 RESID 32 (R): HA 4.482 4.482 4.388 0.094 RESID 32 (R): H 8.230 8.230 8.463 -0.233 RESID 33 (H): HA 4.750 4.750 4.663 0.087 RESID 33 (H): CB 34.441 34.441 33.297 1.143 RESID 33 (H): H 7.683 7.683 7.529 0.154 RESID 34 (G): N 110.723 110.723 106.710 4.013 RESID 34 (G): CA 47.457 47.457 44.988 2.469 RESID 34 (G): H 6.313 6.313 6.981 -0.668 RESID 35 (S): HA 4.118 4.118 4.707 -0.589 RESID 35 (S): CA 61.816 61.816 56.614 5.202 RESID 35 (S): CB 73.315 73.315 65.903 7.412 RESID 35 (S): H 9.075 9.075 8.927 0.148 RESID 36 (C): HA 5.455 5.455 4.891 0.564 RESID 36 (C): CA 52.833 52.833 57.565 -4.732 RESID 36 (C): CB 37.259 37.259 25.401 11.858 RESID 36 (C): H 8.552 8.552 8.776 -0.224 RESID 37 (N): HA 4.999 4.999 4.657 0.342 RESID 37 (N): CA 52.088 52.088 53.089 -1.001 RESID 37 (N): CB 42.750 42.750 39.874 2.876 RESID 37 (N): H 9.079 9.079 8.117 0.962 RESID 38 (Y): HA 4.208 4.208 4.321 -0.113 RESID 38 (Y): H 8.829 8.829 8.771 0.058 RESID 39 (V): HA 3.887 3.887 3.960 -0.073 RESID 39 (V): CA 64.862 64.862 61.286 3.576 RESID 39 (V): H 7.680 7.680 7.553 0.127 RESID 40 (F): HA 3.956 3.956 3.707 0.249 RESID 40 (F): CA 57.565 57.565 57.255 0.310 RESID 40 (F): H 8.441 8.441 7.976 0.465 RESID 41 (P): HA 3.868 3.868 3.441 0.427 RESID 41 (P): CA 62.617 62.617 61.800 0.817 RESID 42 (A): HA 4.777 4.777 4.736 0.041 RESID 42 (A): CA 52.598 52.598 50.942 1.656 RESID 42 (A): CB 23.268 23.268 21.753 1.515 RESID 42 (A): H 8.286 8.286 7.262 1.024 RESID 43 (H): HA 4.954 4.954 5.231 -0.277 RESID 43 (H): CA 56.597 56.597 56.332 0.265 RESID 43 (H): CB 31.205 31.205 30.213 0.992 RESID 43 (H): H 8.588 8.588 8.775 -0.187 RESID 44 (K): HA 4.667 4.667 4.790 -0.123 RESID 44 (K): CA 55.564 55.564 53.349 2.215 RESID 44 (K): CB 37.018 37.018 36.082 0.936 RESID 44 (K): H 8.825 8.825 8.930 -0.105 RESID 45 (C): N 120.533 120.533 123.144 -2.611 RESID 45 (C): HA 4.714 4.714 4.270 0.444 RESID 45 (C): CB 36.420 36.420 25.750 10.671 RESID 45 (C): H 9.154 9.154 8.849 0.305 RESID 46 (I): N 133.530 133.530 129.645 3.885 RESID 46 (I): HA 4.159 4.159 4.809 -0.650 RESID 46 (I): CA 58.950 58.950 58.804 0.145 RESID 46 (I): CB 38.351 38.351 38.845 -0.494 RESID 46 (I): H 8.773 8.773 8.571 0.202 RESID 47 (C): N 120.445 120.445 127.257 -6.812 RESID 47 (C): HA 5.341 5.341 4.582 0.759 RESID 47 (C): CA 52.088 52.088 58.406 -6.318 RESID 47 (C): H 8.520 8.520 9.266 -0.746 RESID 48 (Y): N 116.569 116.569 118.883 -2.314 RESID 48 (Y): HA 5.280 5.280 4.747 0.533 RESID 48 (Y): CA 57.903 57.903 55.940 1.963 RESID 48 (Y): CB 42.520 42.520 40.158 2.362 RESID 48 (Y): H 7.870 7.870 9.171 -1.301 RESID 49 (F): N 122.029 122.029 121.474 0.555 RESID 49 (F): HA 4.961 4.961 5.000 -0.039 RESID 49 (F): H 9.162 9.162 8.956 0.206 RESID 50 (P): HA 4.894 4.894 4.382 0.512 RESID 50 (P): CA 64.668 64.668 64.142 0.526 RESID 50 (P): CB 32.918 32.918 31.820 1.098 N HA C CA CB H RESID 4 (C): -2.835 0.579 ----- 1.560 ----- 0.752 RESID 5 (E): -3.006 -0.137 ----- ----- ----- 0.173 RESID 6 (K): ----- -0.118 ----- ----- 1.362 0.023 RESID 7 (P): ----- -0.005 ----- 1.367 1.139 ----- RESID 8 (S): ----- 0.367 ----- -0.049 1.019 0.274 RESID 9 (G): 6.010 ----- ----- 0.872 ----- 1.478 RESID 10 (T): -2.811 -0.028 ----- 1.536 1.222 0.350 RESID 11 (W): 1.330 -0.686 ----- 0.743 -0.649 0.179 RESID 12 (S): 5.741 -0.048 ----- -0.360 1.494 -0.576 RESID 13 (G): -2.236 ----- ----- 0.389 ----- 0.020 RESID 14 (V): -1.139 -0.358 ----- 2.016 1.839 0.295 RESID 15 (C): ----- -0.236 ----- -0.102 10.612 0.059 RESID 16 (G): 6.359 ----- ----- 0.767 ----- -0.191 RESID 17 (N): ----- 0.057 ----- 0.590 ----- -0.604 RESID 18 (N): ----- -0.128 ----- ----- 0.994 0.298 RESID 19 (G): -0.166 ----- ----- 1.685 ----- 0.107 RESID 20 (A): 0.245 0.067 ----- 0.965 1.217 -0.427 RESID 21 (C): ----- 0.347 ----- -1.951 13.052 -0.447 RESID 22 (R): 0.850 -0.463 ----- -5.782 -0.054 0.252 RESID 23 (N): -2.949 0.040 ----- ----- ----- -0.338 RESID 24 (Q): 0.898 0.035 ----- ----- -0.073 0.284 RESID 25 (C): ----- -0.010 ----- -2.665 12.414 0.583 RESID 26 (I): -1.800 -0.367 ----- 2.600 4.059 -0.132 RESID 27 (R): ----- -0.078 ----- 2.345 2.212 0.551 RESID 28 (L): ----- 0.457 ----- -1.055 1.564 0.173 RESID 29 (E): -1.073 0.465 ----- 0.416 1.264 -0.869 RESID 30 (K): ----- 0.087 ----- 1.223 ----- -0.218 RESID 31 (A): 0.703 -0.076 ----- 0.634 -6.317 -0.245 RESID 32 (R): -7.749 0.094 ----- ----- ----- -0.233 RESID 33 (H): ----- 0.087 ----- ----- 1.143 0.154 RESID 34 (G): 4.013 ----- ----- 2.469 ----- -0.668 RESID 35 (S): ----- -0.589 ----- 5.202 7.412 0.148 RESID 36 (C): ----- 0.564 ----- -4.732 11.858 -0.224 RESID 37 (N): ----- 0.342 ----- -1.001 2.876 0.962 RESID 38 (Y): ----- -0.113 ----- ----- ----- 0.058 RESID 39 (V): ----- -0.073 ----- 3.576 ----- 0.127 RESID 40 (F): ----- 0.249 ----- 0.310 ----- 0.465 RESID 41 (P): ----- 0.427 ----- 0.817 ----- ----- RESID 42 (A): ----- 0.041 ----- 1.656 1.515 1.024 RESID 43 (H): ----- -0.277 ----- 0.265 0.992 -0.187 RESID 44 (K): ----- -0.123 ----- 2.215 0.936 -0.105 RESID 45 (C): -2.611 0.444 ----- ----- 10.671 0.305 RESID 46 (I): 3.885 -0.650 ----- 0.145 -0.494 0.202 RESID 47 (C): -6.812 0.759 ----- -6.318 ----- -0.746 RESID 48 (Y): -2.314 0.533 ----- 1.963 2.362 -1.301 RESID 49 (F): 0.555 -0.039 ----- ----- ----- 0.206 RESID 50 (P): ----- 0.512 ----- 0.526 1.098 ----- DATA CS_STAT_INFO N RMS: 3.582 ppm Count: 24 Average Difference: 0.288 +/- 3.647 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 53 Average Difference: -0.073 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.297 ppm Count: 38 Average Difference: -0.356 +/- 2.300 ppm DATA CS_STAT_INFO CB RMS: 5.271 ppm Count: 31 Average Difference: -2.986 +/- 4.416 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 45 Average Difference: -0.048 +/- 0.507 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 5.129 5.129 4.344 0.785 RESID 3 (L): CA 54.667 54.667 54.929 -0.262 RESID 3 (L): CB 46.077 46.077 42.674 3.403 RESID 3 (L): H 8.460 8.460 8.253 0.207 RESID 4 (C): N 122.129 122.129 121.651 0.478 RESID 4 (C): HA 5.134 5.134 4.647 0.487 RESID 4 (C): CA 60.428 60.428 58.181 2.247 RESID 4 (C): H 9.717 9.717 8.644 1.073 RESID 5 (E): N 122.663 122.663 125.323 -2.660 RESID 5 (E): HA 4.479 4.479 4.671 -0.192 RESID 5 (E): H 8.801 8.801 8.587 0.214 RESID 6 (K): HA 4.762 4.762 4.866 -0.104 RESID 6 (K): CB 36.955 36.955 35.414 1.541 RESID 6 (K): H 9.057 9.057 9.058 -0.001 RESID 7 (P): HA 4.468 4.468 4.360 0.108 RESID 7 (P): CA 64.390 64.390 63.246 1.144 RESID 7 (P): CB 32.996 32.996 31.649 1.347 RESID 8 (S): HA 4.751 4.751 4.353 0.398 RESID 8 (S): CA 59.388 59.388 59.431 -0.043 RESID 8 (S): CB 65.016 65.016 64.019 0.997 RESID 8 (S): H 8.628 8.628 8.050 0.578 RESID 9 (G): N 119.742 119.742 113.055 6.687 RESID 9 (G): CA 46.276 46.276 45.438 0.839 RESID 9 (G): H 10.642 10.642 9.029 1.613 RESID 10 (T): N 109.252 109.252 110.483 -1.231 RESID 10 (T): HA 4.506 4.506 4.527 -0.021 RESID 10 (T): CA 63.146 63.146 61.436 1.710 RESID 10 (T): CB 71.462 71.462 69.963 1.499 RESID 10 (T): H 8.204 8.204 7.842 0.362 RESID 11 (W): N 125.850 125.850 122.567 3.283 RESID 11 (W): HA 4.126 4.126 4.793 -0.667 RESID 11 (W): CA 59.332 59.332 56.773 2.559 RESID 11 (W): CB 30.028 30.028 31.859 -1.831 RESID 11 (W): H 8.151 8.151 7.694 0.457 RESID 12 (S): N 123.082 123.082 115.566 7.516 RESID 12 (S): HA 4.642 4.642 4.657 -0.015 RESID 12 (S): CA 57.769 57.769 58.053 -0.284 RESID 12 (S): CB 65.589 65.589 64.609 0.980 RESID 12 (S): H 7.364 7.364 8.243 -0.879 RESID 13 (G): N 111.342 111.342 110.600 0.742 RESID 13 (G): CA 44.984 44.984 44.633 0.351 RESID 13 (G): H 8.403 8.403 8.141 0.262 RESID 14 (V): N 119.976 119.976 121.011 -1.035 RESID 14 (V): HA 4.065 4.065 4.209 -0.144 RESID 14 (V): CA 64.423 64.423 62.088 2.335 RESID 14 (V): CB 33.537 33.537 31.791 1.746 RESID 14 (V): H 8.540 8.540 8.361 0.179 RESID 15 (C): HA 4.946 4.946 4.922 0.024 RESID 15 (C): CA 57.919 57.919 59.260 -1.341 RESID 15 (C): CB 39.661 39.661 28.125 11.537 RESID 15 (C): H 8.289 8.289 8.509 -0.220 RESID 16 (G): N 114.030 114.030 113.803 0.227 RESID 16 (G): CA 45.808 45.808 45.311 0.497 RESID 16 (G): H 8.610 8.610 8.799 -0.189 RESID 17 (N): HA 4.876 4.876 4.990 -0.114 RESID 17 (N): CA 53.355 53.355 52.563 0.792 RESID 17 (N): H 7.335 7.335 7.976 -0.641 RESID 18 (N): HA 4.252 4.252 4.492 -0.240 RESID 18 (N): CB 39.481 39.481 38.109 1.372 RESID 18 (N): H 9.056 9.056 8.908 0.148 RESID 19 (G): N 107.723 107.723 108.167 -0.444 RESID 19 (G): CA 47.970 47.970 46.693 1.277 RESID 19 (G): H 8.565 8.565 8.450 0.115 RESID 20 (A): N 124.931 124.931 123.247 1.684 RESID 20 (A): HA 4.358 4.358 4.165 0.193 RESID 20 (A): CA 55.758 55.758 55.010 0.748 RESID 20 (A): CB 19.534 19.534 18.372 1.162 RESID 20 (A): H 7.949 7.949 7.977 -0.028 RESID 21 (C): HA 4.174 4.174 3.929 0.245 RESID 21 (C): CA 59.283 59.283 61.444 -2.161 RESID 21 (C): CB 37.802 37.802 24.737 13.065 RESID 21 (C): H 7.335 7.335 7.986 -0.651 RESID 22 (R): N 122.243 122.243 121.164 1.079 RESID 22 (R): HA 3.249 3.249 3.716 -0.467 RESID 22 (R): CA 54.049 54.049 59.828 -5.779 RESID 22 (R): CB 29.748 29.748 29.808 -0.060 RESID 22 (R): H 8.494 8.494 8.291 0.203 RESID 23 (N): N 114.938 114.938 117.952 -3.014 RESID 23 (N): HA 4.399 4.399 4.400 -0.001 RESID 23 (N): H 8.271 8.271 8.545 -0.274 RESID 24 (Q): N 120.890 120.890 120.065 0.825 RESID 24 (Q): HA 4.107 4.107 4.042 0.065 RESID 24 (Q): CB 28.964 28.964 29.059 -0.095 RESID 24 (Q): H 8.221 8.221 8.312 -0.091 RESID 25 (C): HA 4.241 4.241 4.279 -0.038 RESID 25 (C): CA 60.365 60.365 63.144 -2.779 RESID 25 (C): CB 38.032 38.032 25.759 12.273 RESID 25 (C): H 8.747 8.747 8.224 0.523 RESID 26 (I): N 119.696 119.696 121.872 -2.176 RESID 26 (I): HA 3.852 3.852 4.126 -0.274 RESID 26 (I): CA 66.031 66.031 63.280 2.751 RESID 26 (I): CB 40.352 40.352 36.450 3.902 RESID 26 (I): H 8.198 8.198 8.321 -0.123 RESID 27 (R): HA 4.141 4.141 4.168 -0.027 RESID 27 (R): CA 60.507 60.507 59.043 1.464 RESID 27 (R): CB 32.042 32.042 30.429 1.613 RESID 27 (R): H 8.736 8.736 8.235 0.501 RESID 28 (L): HA 4.721 4.721 4.279 0.442 RESID 28 (L): CA 56.621 56.621 57.170 -0.549 RESID 28 (L): CB 43.722 43.722 42.352 1.370 RESID 28 (L): H 8.572 8.572 8.199 0.373 RESID 29 (E): N 115.746 115.746 115.581 0.165 RESID 29 (E): HA 4.810 4.810 4.513 0.297 RESID 29 (E): CA 56.943 56.943 55.893 1.050 RESID 29 (E): CB 31.048 31.048 30.371 0.677 RESID 29 (E): H 7.032 7.032 7.784 -0.752 RESID 30 (K): HA 4.246 4.246 4.169 0.077 RESID 30 (K): CA 58.203 58.203 57.002 1.201 RESID 30 (K): H 7.475 7.475 7.718 -0.243 RESID 31 (A): N 120.618 120.618 120.365 0.253 RESID 31 (A): HA 4.009 4.009 4.021 -0.012 RESID 31 (A): CA 51.807 51.807 51.550 0.257 RESID 31 (A): CB 14.022 14.022 20.057 -6.035 RESID 31 (A): H 7.974 7.974 8.210 -0.236 RESID 32 (R): N 113.739 113.739 121.229 -7.490 RESID 32 (R): HA 4.482 4.482 4.258 0.224 RESID 32 (R): H 8.230 8.230 8.198 0.032 RESID 33 (H): HA 4.750 4.750 4.601 0.149 RESID 33 (H): CB 34.441 34.441 33.390 1.051 RESID 33 (H): H 7.683 7.683 7.414 0.269 RESID 34 (G): N 110.723 110.723 106.999 3.724 RESID 34 (G): CA 47.457 47.457 44.819 2.639 RESID 34 (G): H 6.313 6.313 7.005 -0.692 RESID 35 (S): HA 4.118 4.118 4.625 -0.507 RESID 35 (S): CA 61.816 61.816 57.580 4.237 RESID 35 (S): CB 73.315 73.315 66.234 7.081 RESID 35 (S): H 9.075 9.075 8.735 0.340 RESID 36 (C): HA 5.455 5.455 4.895 0.560 RESID 36 (C): CA 52.833 52.833 56.372 -3.539 RESID 36 (C): CB 37.259 37.259 25.143 12.116 RESID 36 (C): H 8.552 8.552 8.611 -0.059 RESID 37 (N): HA 4.999 4.999 4.653 0.346 RESID 37 (N): CA 52.088 52.088 53.177 -1.089 RESID 37 (N): CB 42.750 42.750 40.260 2.490 RESID 37 (N): H 9.079 9.079 7.740 1.339 RESID 38 (Y): HA 4.208 4.208 4.365 -0.157 RESID 38 (Y): H 8.829 8.829 8.590 0.239 RESID 39 (V): HA 3.887 3.887 3.950 -0.063 RESID 39 (V): CA 64.862 64.862 61.351 3.511 RESID 39 (V): H 7.680 7.680 7.529 0.151 RESID 40 (F): HA 3.956 3.956 3.697 0.259 RESID 40 (F): CA 57.565 57.565 57.046 0.519 RESID 40 (F): H 8.441 8.441 8.039 0.402 RESID 41 (P): HA 3.868 3.868 3.675 0.193 RESID 41 (P): CA 62.617 62.617 61.881 0.736 RESID 42 (A): HA 4.777 4.777 4.684 0.093 RESID 42 (A): CA 52.598 52.598 50.710 1.888 RESID 42 (A): CB 23.268 23.268 21.463 1.805 RESID 42 (A): H 8.286 8.286 7.460 0.826 RESID 43 (H): HA 4.954 4.954 5.469 -0.515 RESID 43 (H): CA 56.597 56.597 55.759 0.838 RESID 43 (H): CB 31.205 31.205 31.384 -0.179 RESID 43 (H): H 8.588 8.588 8.718 -0.130 RESID 44 (K): HA 4.667 4.667 4.840 -0.173 RESID 44 (K): CA 55.564 55.564 53.593 1.971 RESID 44 (K): CB 37.018 37.018 36.485 0.533 RESID 44 (K): H 8.825 8.825 8.955 -0.130 RESID 45 (C): N 120.533 120.533 122.781 -2.248 RESID 45 (C): HA 4.714 4.714 4.134 0.580 RESID 45 (C): CB 36.420 36.420 25.943 10.477 RESID 45 (C): H 9.154 9.154 8.658 0.496 RESID 46 (I): N 133.530 133.530 129.462 4.068 RESID 46 (I): HA 4.159 4.159 4.512 -0.353 RESID 46 (I): CA 58.950 58.950 58.983 -0.033 RESID 46 (I): CB 38.351 38.351 39.654 -1.303 RESID 46 (I): H 8.773 8.773 9.018 -0.245 RESID 47 (C): N 120.445 120.445 127.068 -6.623 RESID 47 (C): HA 5.341 5.341 4.546 0.795 RESID 47 (C): CA 52.088 52.088 58.563 -6.475 RESID 47 (C): H 8.520 8.520 8.904 -0.384 RESID 48 (Y): N 116.569 116.569 119.518 -2.949 RESID 48 (Y): HA 5.280 5.280 4.692 0.588 RESID 48 (Y): CA 57.903 57.903 55.850 2.053 RESID 48 (Y): CB 42.520 42.520 39.357 3.163 RESID 48 (Y): H 7.870 7.870 9.136 -1.266 RESID 49 (F): N 122.029 122.029 122.391 -0.362 RESID 49 (F): HA 4.961 4.961 4.989 -0.028 RESID 49 (F): H 9.162 9.162 9.042 0.120 RESID 50 (P): HA 4.894 4.894 4.441 0.453 RESID 50 (P): CA 64.668 64.668 63.333 1.335 RESID 50 (P): CB 32.918 32.918 31.099 1.819 N HA C CA CB H RESID 4 (C): 0.478 0.487 ----- 2.247 ----- 1.073 RESID 5 (E): -2.660 -0.192 ----- ----- ----- 0.214 RESID 6 (K): ----- -0.104 ----- ----- 1.541 -0.001 RESID 7 (P): ----- 0.108 ----- 1.144 1.347 ----- RESID 8 (S): ----- 0.398 ----- -0.043 0.997 0.578 RESID 9 (G): 6.687 ----- ----- 0.839 ----- 1.613 RESID 10 (T): -1.231 -0.021 ----- 1.710 1.499 0.362 RESID 11 (W): 3.283 -0.667 ----- 2.559 -1.831 0.457 RESID 12 (S): 7.516 -0.015 ----- -0.284 0.980 -0.879 RESID 13 (G): 0.742 ----- ----- 0.351 ----- 0.262 RESID 14 (V): -1.035 -0.144 ----- 2.335 1.746 0.179 RESID 15 (C): ----- 0.024 ----- -1.341 11.537 -0.220 RESID 16 (G): 0.227 ----- ----- 0.497 ----- -0.189 RESID 17 (N): ----- -0.114 ----- 0.792 ----- -0.641 RESID 18 (N): ----- -0.240 ----- ----- 1.372 0.148 RESID 19 (G): -0.444 ----- ----- 1.277 ----- 0.115 RESID 20 (A): 1.684 0.193 ----- 0.748 1.162 -0.028 RESID 21 (C): ----- 0.245 ----- -2.161 13.065 -0.651 RESID 22 (R): 1.079 -0.467 ----- -5.779 -0.060 0.203 RESID 23 (N): -3.014 -0.001 ----- ----- ----- -0.274 RESID 24 (Q): 0.825 0.065 ----- ----- -0.095 -0.091 RESID 25 (C): ----- -0.038 ----- -2.779 12.273 0.523 RESID 26 (I): -2.176 -0.274 ----- 2.751 3.902 -0.123 RESID 27 (R): ----- -0.027 ----- 1.464 1.613 0.501 RESID 28 (L): ----- 0.442 ----- -0.549 1.370 0.373 RESID 29 (E): 0.165 0.297 ----- 1.050 0.677 -0.752 RESID 30 (K): ----- 0.077 ----- 1.201 ----- -0.243 RESID 31 (A): 0.253 -0.012 ----- 0.257 -6.035 -0.236 RESID 32 (R): -7.490 0.224 ----- ----- ----- 0.032 RESID 33 (H): ----- 0.149 ----- ----- 1.051 0.269 RESID 34 (G): 3.724 ----- ----- 2.639 ----- -0.692 RESID 35 (S): ----- -0.507 ----- 4.237 7.081 0.340 RESID 36 (C): ----- 0.560 ----- -3.539 12.116 -0.059 RESID 37 (N): ----- 0.346 ----- -1.089 2.490 1.339 RESID 38 (Y): ----- -0.157 ----- ----- ----- 0.239 RESID 39 (V): ----- -0.063 ----- 3.511 ----- 0.151 RESID 40 (F): ----- 0.259 ----- 0.519 ----- 0.402 RESID 41 (P): ----- 0.193 ----- 0.736 ----- ----- RESID 42 (A): ----- 0.093 ----- 1.888 1.805 0.826 RESID 43 (H): ----- -0.515 ----- 0.838 -0.179 -0.130 RESID 44 (K): ----- -0.173 ----- 1.971 0.533 -0.130 RESID 45 (C): -2.248 0.580 ----- ----- 10.477 0.496 RESID 46 (I): 4.068 -0.353 ----- -0.033 -1.303 -0.245 RESID 47 (C): -6.623 0.795 ----- -6.475 ----- -0.384 RESID 48 (Y): -2.949 0.588 ----- 2.053 3.163 -1.266 RESID 49 (F): -0.362 -0.028 ----- ----- ----- 0.120 RESID 50 (P): ----- 0.453 ----- 1.335 1.819 ----- DATA CS_STAT_INFO N RMS: 3.449 ppm Count: 24 Average Difference: -0.021 +/- 3.523 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 53 Average Difference: -0.081 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.256 ppm Count: 38 Average Difference: -0.437 +/- 2.243 ppm DATA CS_STAT_INFO CB RMS: 5.307 ppm Count: 31 Average Difference: -2.888 +/- 4.527 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 45 Average Difference: -0.084 +/- 0.544 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 5.129 5.129 4.376 0.753 RESID 3 (L): CA 54.667 54.667 54.826 -0.159 RESID 3 (L): CB 46.077 46.077 42.756 3.321 RESID 3 (L): H 8.460 8.460 8.250 0.210 RESID 4 (C): N 122.129 122.129 121.619 0.510 RESID 4 (C): HA 5.134 5.134 4.689 0.445 RESID 4 (C): CA 60.428 60.428 58.398 2.030 RESID 4 (C): H 9.717 9.717 8.935 0.782 RESID 5 (E): N 122.663 122.663 124.427 -1.764 RESID 5 (E): HA 4.479 4.479 4.487 -0.009 RESID 5 (E): H 8.801 8.801 8.609 0.192 RESID 6 (K): HA 4.762 4.762 4.869 -0.107 RESID 6 (K): CB 36.955 36.955 35.102 1.853 RESID 6 (K): H 9.057 9.057 9.018 0.039 RESID 7 (P): HA 4.468 4.468 4.446 0.022 RESID 7 (P): CA 64.390 64.390 62.715 1.675 RESID 7 (P): CB 32.996 32.996 32.377 0.619 RESID 8 (S): HA 4.751 4.751 4.342 0.409 RESID 8 (S): CA 59.388 59.388 59.032 0.356 RESID 8 (S): CB 65.016 65.016 63.545 1.471 RESID 8 (S): H 8.628 8.628 8.090 0.538 RESID 9 (G): N 119.742 119.742 110.701 9.041 RESID 9 (G): CA 46.276 46.276 45.345 0.931 RESID 9 (G): H 10.642 10.642 9.299 1.343 RESID 10 (T): N 109.252 109.252 111.222 -1.970 RESID 10 (T): HA 4.506 4.506 4.473 0.033 RESID 10 (T): CA 63.146 63.146 61.178 1.968 RESID 10 (T): CB 71.462 71.462 70.122 1.340 RESID 10 (T): H 8.204 8.204 7.665 0.539 RESID 11 (W): N 125.850 125.850 122.512 3.338 RESID 11 (W): HA 4.126 4.126 4.846 -0.720 RESID 11 (W): CA 59.332 59.332 57.569 1.762 RESID 11 (W): CB 30.028 30.028 31.115 -1.087 RESID 11 (W): H 8.151 8.151 8.194 -0.043 RESID 12 (S): N 123.082 123.082 116.704 6.378 RESID 12 (S): HA 4.642 4.642 4.676 -0.034 RESID 12 (S): CA 57.769 57.769 58.064 -0.295 RESID 12 (S): CB 65.589 65.589 64.136 1.453 RESID 12 (S): H 7.364 7.364 7.918 -0.554 RESID 13 (G): N 111.342 111.342 108.847 2.495 RESID 13 (G): CA 44.984 44.984 45.398 -0.414 RESID 13 (G): H 8.403 8.403 8.106 0.297 RESID 14 (V): N 119.976 119.976 121.674 -1.698 RESID 14 (V): HA 4.065 4.065 4.539 -0.474 RESID 14 (V): CA 64.423 64.423 63.623 0.800 RESID 14 (V): CB 33.537 33.537 33.111 0.426 RESID 14 (V): H 8.540 8.540 8.124 0.416 RESID 15 (C): HA 4.946 4.946 5.285 -0.339 RESID 15 (C): CA 57.919 57.919 57.576 0.343 RESID 15 (C): CB 39.661 39.661 29.237 10.424 RESID 15 (C): H 8.289 8.289 8.534 -0.245 RESID 16 (G): N 114.030 114.030 108.571 5.459 RESID 16 (G): CA 45.808 45.808 45.971 -0.163 RESID 16 (G): H 8.610 8.610 8.925 -0.315 RESID 17 (N): HA 4.876 4.876 4.883 -0.007 RESID 17 (N): CA 53.355 53.355 52.316 1.039 RESID 17 (N): H 7.335 7.335 8.023 -0.688 RESID 18 (N): HA 4.252 4.252 4.488 -0.236 RESID 18 (N): CB 39.481 39.481 38.083 1.399 RESID 18 (N): H 9.056 9.056 8.922 0.134 RESID 19 (G): N 107.723 107.723 107.366 0.357 RESID 19 (G): CA 47.970 47.970 46.120 1.850 RESID 19 (G): H 8.565 8.565 8.397 0.168 RESID 20 (A): N 124.931 124.931 123.759 1.172 RESID 20 (A): HA 4.358 4.358 4.205 0.153 RESID 20 (A): CA 55.758 55.758 54.872 0.886 RESID 20 (A): CB 19.534 19.534 18.373 1.161 RESID 20 (A): H 7.949 7.949 7.822 0.127 RESID 21 (C): HA 4.174 4.174 3.648 0.526 RESID 21 (C): CA 59.283 59.283 61.200 -1.917 RESID 21 (C): CB 37.802 37.802 24.688 13.114 RESID 21 (C): H 7.335 7.335 8.056 -0.721 RESID 22 (R): N 122.243 122.243 121.238 1.005 RESID 22 (R): HA 3.249 3.249 3.562 -0.313 RESID 22 (R): CA 54.049 54.049 59.746 -5.697 RESID 22 (R): CB 29.748 29.748 29.663 0.085 RESID 22 (R): H 8.494 8.494 8.031 0.463 RESID 23 (N): N 114.938 114.938 117.345 -2.407 RESID 23 (N): HA 4.399 4.399 4.366 0.033 RESID 23 (N): H 8.271 8.271 8.438 -0.167 RESID 24 (Q): N 120.890 120.890 119.940 0.950 RESID 24 (Q): HA 4.107 4.107 4.144 -0.037 RESID 24 (Q): CB 28.964 28.964 29.096 -0.132 RESID 24 (Q): H 8.221 8.221 7.874 0.347 RESID 25 (C): HA 4.241 4.241 4.243 -0.002 RESID 25 (C): CA 60.365 60.365 63.030 -2.665 RESID 25 (C): CB 38.032 38.032 25.566 12.466 RESID 25 (C): H 8.747 8.747 8.161 0.586 RESID 26 (I): N 119.696 119.696 121.572 -1.876 RESID 26 (I): HA 3.852 3.852 4.175 -0.323 RESID 26 (I): CA 66.031 66.031 63.411 2.620 RESID 26 (I): CB 40.352 40.352 36.482 3.870 RESID 26 (I): H 8.198 8.198 8.249 -0.051 RESID 27 (R): HA 4.141 4.141 4.201 -0.060 RESID 27 (R): CA 60.507 60.507 59.110 1.397 RESID 27 (R): CB 32.042 32.042 30.522 1.520 RESID 27 (R): H 8.736 8.736 7.764 0.972 RESID 28 (L): HA 4.721 4.721 4.240 0.481 RESID 28 (L): CA 56.621 56.621 57.083 -0.462 RESID 28 (L): CB 43.722 43.722 42.597 1.125 RESID 28 (L): H 8.572 8.572 8.152 0.420 RESID 29 (E): N 115.746 115.746 115.442 0.304 RESID 29 (E): HA 4.810 4.810 4.475 0.335 RESID 29 (E): CA 56.943 56.943 56.183 0.760 RESID 29 (E): CB 31.048 31.048 30.385 0.663 RESID 29 (E): H 7.032 7.032 7.700 -0.668 RESID 30 (K): HA 4.246 4.246 4.210 0.036 RESID 30 (K): CA 58.203 58.203 56.844 1.359 RESID 30 (K): H 7.475 7.475 7.732 -0.257 RESID 31 (A): N 120.618 120.618 120.798 -0.180 RESID 31 (A): HA 4.009 4.009 3.982 0.027 RESID 31 (A): CA 51.807 51.807 51.791 0.016 RESID 31 (A): CB 14.022 14.022 19.715 -5.693 RESID 31 (A): H 7.974 7.974 8.356 -0.382 RESID 32 (R): N 113.739 113.739 121.484 -7.745 RESID 32 (R): HA 4.482 4.482 4.378 0.104 RESID 32 (R): H 8.230 8.230 8.462 -0.232 RESID 33 (H): HA 4.750 4.750 4.659 0.091 RESID 33 (H): CB 34.441 34.441 33.392 1.049 RESID 33 (H): H 7.683 7.683 7.546 0.137 RESID 34 (G): N 110.723 110.723 107.342 3.381 RESID 34 (G): CA 47.457 47.457 45.192 2.265 RESID 34 (G): H 6.313 6.313 7.119 -0.806 RESID 35 (S): HA 4.118 4.118 4.818 -0.700 RESID 35 (S): CA 61.816 61.816 57.106 4.710 RESID 35 (S): CB 73.315 73.315 66.305 7.010 RESID 35 (S): H 9.075 9.075 8.783 0.292 RESID 36 (C): HA 5.455 5.455 4.714 0.741 RESID 36 (C): CA 52.833 52.833 58.345 -5.512 RESID 36 (C): CB 37.259 37.259 24.865 12.394 RESID 36 (C): H 8.552 8.552 8.685 -0.133 RESID 37 (N): HA 4.999 4.999 4.775 0.224 RESID 37 (N): CA 52.088 52.088 52.662 -0.574 RESID 37 (N): CB 42.750 42.750 41.216 1.534 RESID 37 (N): H 9.079 9.079 7.908 1.171 RESID 38 (Y): HA 4.208 4.208 4.371 -0.163 RESID 38 (Y): H 8.829 8.829 8.610 0.219 RESID 39 (V): HA 3.887 3.887 3.909 -0.022 RESID 39 (V): CA 64.862 64.862 61.524 3.338 RESID 39 (V): H 7.680 7.680 7.799 -0.119 RESID 40 (F): HA 3.956 3.956 3.549 0.407 RESID 40 (F): CA 57.565 57.565 57.097 0.468 RESID 40 (F): H 8.441 8.441 7.923 0.518 RESID 41 (P): HA 3.868 3.868 3.726 0.142 RESID 41 (P): CA 62.617 62.617 61.798 0.819 RESID 42 (A): HA 4.777 4.777 4.627 0.150 RESID 42 (A): CA 52.598 52.598 50.574 2.024 RESID 42 (A): CB 23.268 23.268 21.841 1.427 RESID 42 (A): H 8.286 8.286 7.351 0.935 RESID 43 (H): HA 4.954 4.954 4.912 0.042 RESID 43 (H): CA 56.597 56.597 56.206 0.391 RESID 43 (H): CB 31.205 31.205 30.297 0.908 RESID 43 (H): H 8.588 8.588 8.667 -0.079 RESID 44 (K): HA 4.667 4.667 4.731 -0.064 RESID 44 (K): CA 55.564 55.564 53.656 1.908 RESID 44 (K): CB 37.018 37.018 35.115 1.903 RESID 44 (K): H 8.825 8.825 8.972 -0.147 RESID 45 (C): N 120.533 120.533 122.843 -2.310 RESID 45 (C): HA 4.714 4.714 4.189 0.525 RESID 45 (C): CB 36.420 36.420 25.656 10.764 RESID 45 (C): H 9.154 9.154 8.565 0.589 RESID 46 (I): N 133.530 133.530 130.351 3.179 RESID 46 (I): HA 4.159 4.159 4.689 -0.530 RESID 46 (I): CA 58.950 58.950 58.992 -0.042 RESID 46 (I): CB 38.351 38.351 39.325 -0.973 RESID 46 (I): H 8.773 8.773 8.967 -0.194 RESID 47 (C): N 120.445 120.445 127.243 -6.798 RESID 47 (C): HA 5.341 5.341 4.542 0.799 RESID 47 (C): CA 52.088 52.088 58.468 -6.380 RESID 47 (C): H 8.520 8.520 9.047 -0.527 RESID 48 (Y): N 116.569 116.569 119.863 -3.294 RESID 48 (Y): HA 5.280 5.280 5.003 0.277 RESID 48 (Y): CA 57.903 57.903 55.974 1.929 RESID 48 (Y): CB 42.520 42.520 39.395 3.125 RESID 48 (Y): H 7.870 7.870 9.231 -1.361 RESID 49 (F): N 122.029 122.029 122.369 -0.340 RESID 49 (F): HA 4.961 4.961 4.999 -0.038 RESID 49 (F): H 9.162 9.162 9.225 -0.063 RESID 50 (P): HA 4.894 4.894 4.393 0.501 RESID 50 (P): CA 64.668 64.668 62.990 1.678 RESID 50 (P): CB 32.918 32.918 31.317 1.601 N HA C CA CB H RESID 4 (C): 0.510 0.445 ----- 2.030 ----- 0.782 RESID 5 (E): -1.764 -0.009 ----- ----- ----- 0.192 RESID 6 (K): ----- -0.107 ----- ----- 1.853 0.039 RESID 7 (P): ----- 0.022 ----- 1.675 0.619 ----- RESID 8 (S): ----- 0.409 ----- 0.356 1.471 0.538 RESID 9 (G): 9.041 ----- ----- 0.931 ----- 1.343 RESID 10 (T): -1.970 0.033 ----- 1.968 1.340 0.539 RESID 11 (W): 3.338 -0.720 ----- 1.762 -1.087 -0.043 RESID 12 (S): 6.378 -0.034 ----- -0.295 1.453 -0.554 RESID 13 (G): 2.495 ----- ----- -0.414 ----- 0.297 RESID 14 (V): -1.698 -0.474 ----- 0.800 0.426 0.416 RESID 15 (C): ----- -0.339 ----- 0.343 10.424 -0.245 RESID 16 (G): 5.459 ----- ----- -0.163 ----- -0.315 RESID 17 (N): ----- -0.007 ----- 1.039 ----- -0.688 RESID 18 (N): ----- -0.236 ----- ----- 1.399 0.134 RESID 19 (G): 0.357 ----- ----- 1.850 ----- 0.168 RESID 20 (A): 1.172 0.153 ----- 0.886 1.161 0.127 RESID 21 (C): ----- 0.526 ----- -1.917 13.114 -0.721 RESID 22 (R): 1.005 -0.313 ----- -5.697 0.085 0.463 RESID 23 (N): -2.407 0.033 ----- ----- ----- -0.167 RESID 24 (Q): 0.950 -0.037 ----- ----- -0.132 0.347 RESID 25 (C): ----- -0.002 ----- -2.665 12.466 0.586 RESID 26 (I): -1.876 -0.323 ----- 2.620 3.870 -0.051 RESID 27 (R): ----- -0.060 ----- 1.397 1.520 0.972 RESID 28 (L): ----- 0.481 ----- -0.462 1.125 0.420 RESID 29 (E): 0.304 0.335 ----- 0.760 0.663 -0.668 RESID 30 (K): ----- 0.036 ----- 1.359 ----- -0.257 RESID 31 (A): -0.180 0.027 ----- 0.016 -5.693 -0.382 RESID 32 (R): -7.745 0.104 ----- ----- ----- -0.232 RESID 33 (H): ----- 0.091 ----- ----- 1.049 0.137 RESID 34 (G): 3.381 ----- ----- 2.265 ----- -0.806 RESID 35 (S): ----- -0.700 ----- 4.710 7.010 0.292 RESID 36 (C): ----- 0.741 ----- -5.512 12.394 -0.133 RESID 37 (N): ----- 0.224 ----- -0.574 1.534 1.171 RESID 38 (Y): ----- -0.163 ----- ----- ----- 0.219 RESID 39 (V): ----- -0.022 ----- 3.338 ----- -0.119 RESID 40 (F): ----- 0.407 ----- 0.468 ----- 0.518 RESID 41 (P): ----- 0.142 ----- 0.819 ----- ----- RESID 42 (A): ----- 0.150 ----- 2.024 1.427 0.935 RESID 43 (H): ----- 0.042 ----- 0.391 0.908 -0.079 RESID 44 (K): ----- -0.064 ----- 1.908 1.903 -0.147 RESID 45 (C): -2.310 0.525 ----- ----- 10.764 0.589 RESID 46 (I): 3.179 -0.530 ----- -0.042 -0.973 -0.194 RESID 47 (C): -6.798 0.799 ----- -6.380 ----- -0.527 RESID 48 (Y): -3.294 0.277 ----- 1.929 3.125 -1.361 RESID 49 (F): -0.340 -0.038 ----- ----- ----- -0.063 RESID 50 (P): ----- 0.501 ----- 1.678 1.601 ----- DATA CS_STAT_INFO N RMS: 3.745 ppm Count: 24 Average Difference: -0.299 +/- 3.813 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 53 Average Difference: -0.080 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.301 ppm Count: 38 Average Difference: -0.396 +/- 2.297 ppm DATA CS_STAT_INFO CB RMS: 5.251 ppm Count: 31 Average Difference: -2.908 +/- 4.445 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 45 Average Difference: -0.082 +/- 0.543 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 5.129 5.129 5.157 -0.028 RESID 3 (L): CA 54.667 54.667 53.895 0.772 RESID 3 (L): CB 46.077 46.077 44.911 1.166 RESID 3 (L): H 8.460 8.460 7.984 0.476 RESID 4 (C): N 122.129 122.129 123.906 -1.777 RESID 4 (C): HA 5.134 5.134 4.691 0.443 RESID 4 (C): CA 60.428 60.428 58.545 1.883 RESID 4 (C): H 9.717 9.717 9.223 0.494 RESID 5 (E): N 122.663 122.663 125.388 -2.725 RESID 5 (E): HA 4.479 4.479 4.517 -0.038 RESID 5 (E): H 8.801 8.801 8.616 0.185 RESID 6 (K): HA 4.762 4.762 4.858 -0.096 RESID 6 (K): CB 36.955 36.955 35.642 1.313 RESID 6 (K): H 9.057 9.057 8.992 0.065 RESID 7 (P): HA 4.468 4.468 4.442 0.026 RESID 7 (P): CA 64.390 64.390 62.873 1.516 RESID 7 (P): CB 32.996 32.996 31.768 1.228 RESID 8 (S): HA 4.751 4.751 4.438 0.313 RESID 8 (S): CA 59.388 59.388 59.383 0.005 RESID 8 (S): CB 65.016 65.016 63.691 1.325 RESID 8 (S): H 8.628 8.628 8.227 0.401 RESID 9 (G): N 119.742 119.742 109.679 10.063 RESID 9 (G): CA 46.276 46.276 45.473 0.803 RESID 9 (G): H 10.642 10.642 9.390 1.252 RESID 10 (T): N 109.252 109.252 111.666 -2.414 RESID 10 (T): HA 4.506 4.506 4.462 0.044 RESID 10 (T): CA 63.146 63.146 61.432 1.714 RESID 10 (T): CB 71.462 71.462 70.173 1.289 RESID 10 (T): H 8.204 8.204 7.967 0.237 RESID 11 (W): N 125.850 125.850 122.884 2.966 RESID 11 (W): HA 4.126 4.126 4.802 -0.676 RESID 11 (W): CA 59.332 59.332 58.640 0.692 RESID 11 (W): CB 30.028 30.028 31.214 -1.186 RESID 11 (W): H 8.151 8.151 8.130 0.021 RESID 12 (S): N 123.082 123.082 115.811 7.271 RESID 12 (S): HA 4.642 4.642 4.707 -0.065 RESID 12 (S): CA 57.769 57.769 57.701 0.068 RESID 12 (S): CB 65.589 65.589 66.193 -0.604 RESID 12 (S): H 7.364 7.364 7.796 -0.432 RESID 13 (G): N 111.342 111.342 110.227 1.115 RESID 13 (G): CA 44.984 44.984 44.856 0.128 RESID 13 (G): H 8.403 8.403 8.137 0.266 RESID 14 (V): N 119.976 119.976 120.839 -0.863 RESID 14 (V): HA 4.065 4.065 4.291 -0.226 RESID 14 (V): CA 64.423 64.423 62.795 1.628 RESID 14 (V): CB 33.537 33.537 32.271 1.266 RESID 14 (V): H 8.540 8.540 8.146 0.394 RESID 15 (C): HA 4.946 4.946 5.069 -0.123 RESID 15 (C): CA 57.919 57.919 58.448 -0.529 RESID 15 (C): CB 39.661 39.661 29.368 10.293 RESID 15 (C): H 8.289 8.289 8.810 -0.521 RESID 16 (G): N 114.030 114.030 112.408 1.622 RESID 16 (G): CA 45.808 45.808 45.139 0.669 RESID 16 (G): H 8.610 8.610 8.687 -0.077 RESID 17 (N): HA 4.876 4.876 4.740 0.136 RESID 17 (N): CA 53.355 53.355 52.728 0.626 RESID 17 (N): H 7.335 7.335 7.661 -0.326 RESID 18 (N): HA 4.252 4.252 4.578 -0.326 RESID 18 (N): CB 39.481 39.481 38.934 0.547 RESID 18 (N): H 9.056 9.056 8.722 0.334 RESID 19 (G): N 107.723 107.723 109.441 -1.718 RESID 19 (G): CA 47.970 47.970 46.321 1.649 RESID 19 (G): H 8.565 8.565 8.353 0.212 RESID 20 (A): N 124.931 124.931 124.738 0.193 RESID 20 (A): HA 4.358 4.358 4.263 0.095 RESID 20 (A): CA 55.758 55.758 54.748 1.010 RESID 20 (A): CB 19.534 19.534 18.147 1.387 RESID 20 (A): H 7.949 7.949 8.415 -0.466 RESID 21 (C): HA 4.174 4.174 3.666 0.508 RESID 21 (C): CA 59.283 59.283 61.148 -1.865 RESID 21 (C): CB 37.802 37.802 24.736 13.066 RESID 21 (C): H 7.335 7.335 7.928 -0.593 RESID 22 (R): N 122.243 122.243 121.120 1.123 RESID 22 (R): HA 3.249 3.249 3.697 -0.448 RESID 22 (R): CA 54.049 54.049 59.760 -5.711 RESID 22 (R): CB 29.748 29.748 29.771 -0.023 RESID 22 (R): H 8.494 8.494 7.810 0.684 RESID 23 (N): N 114.938 114.938 117.781 -2.843 RESID 23 (N): HA 4.399 4.399 4.361 0.038 RESID 23 (N): H 8.271 8.271 8.554 -0.283 RESID 24 (Q): N 120.890 120.890 119.849 1.041 RESID 24 (Q): HA 4.107 4.107 4.087 0.020 RESID 24 (Q): CB 28.964 28.964 29.048 -0.084 RESID 24 (Q): H 8.221 8.221 7.976 0.245 RESID 25 (C): HA 4.241 4.241 4.232 0.009 RESID 25 (C): CA 60.365 60.365 62.966 -2.601 RESID 25 (C): CB 38.032 38.032 25.626 12.406 RESID 25 (C): H 8.747 8.747 7.951 0.796 RESID 26 (I): N 119.696 119.696 121.409 -1.713 RESID 26 (I): HA 3.852 3.852 4.222 -0.370 RESID 26 (I): CA 66.031 66.031 63.571 2.460 RESID 26 (I): CB 40.352 40.352 36.336 4.016 RESID 26 (I): H 8.198 8.198 8.129 0.069 RESID 27 (R): HA 4.141 4.141 4.245 -0.104 RESID 27 (R): CA 60.507 60.507 58.120 2.387 RESID 27 (R): CB 32.042 32.042 30.019 2.023 RESID 27 (R): H 8.736 8.736 7.833 0.903 RESID 28 (L): HA 4.721 4.721 4.291 0.430 RESID 28 (L): CA 56.621 56.621 57.024 -0.403 RESID 28 (L): CB 43.722 43.722 42.205 1.517 RESID 28 (L): H 8.572 8.572 8.081 0.491 RESID 29 (E): N 115.746 115.746 116.176 -0.430 RESID 29 (E): HA 4.810 4.810 4.496 0.314 RESID 29 (E): CA 56.943 56.943 56.032 0.911 RESID 29 (E): CB 31.048 31.048 30.517 0.531 RESID 29 (E): H 7.032 7.032 7.739 -0.707 RESID 30 (K): HA 4.246 4.246 4.168 0.078 RESID 30 (K): CA 58.203 58.203 57.059 1.144 RESID 30 (K): H 7.475 7.475 7.620 -0.145 RESID 31 (A): N 120.618 120.618 120.107 0.511 RESID 31 (A): HA 4.009 4.009 3.981 0.028 RESID 31 (A): CA 51.807 51.807 51.304 0.503 RESID 31 (A): CB 14.022 14.022 20.393 -6.371 RESID 31 (A): H 7.974 7.974 8.219 -0.245 RESID 32 (R): N 113.739 113.739 120.823 -7.084 RESID 32 (R): HA 4.482 4.482 4.453 0.029 RESID 32 (R): H 8.230 8.230 8.361 -0.131 RESID 33 (H): HA 4.750 4.750 4.659 0.091 RESID 33 (H): CB 34.441 34.441 33.400 1.041 RESID 33 (H): H 7.683 7.683 7.558 0.125 RESID 34 (G): N 110.723 110.723 107.128 3.595 RESID 34 (G): CA 47.457 47.457 44.892 2.565 RESID 34 (G): H 6.313 6.313 7.044 -0.731 RESID 35 (S): HA 4.118 4.118 4.628 -0.510 RESID 35 (S): CA 61.816 61.816 57.061 4.755 RESID 35 (S): CB 73.315 73.315 67.136 6.178 RESID 35 (S): H 9.075 9.075 8.623 0.452 RESID 36 (C): HA 5.455 5.455 5.255 0.200 RESID 36 (C): CA 52.833 52.833 57.097 -4.264 RESID 36 (C): CB 37.259 37.259 25.761 11.498 RESID 36 (C): H 8.552 8.552 9.276 -0.724 RESID 37 (N): HA 4.999 4.999 4.657 0.342 RESID 37 (N): CA 52.088 52.088 52.169 -0.081 RESID 37 (N): CB 42.750 42.750 39.488 3.262 RESID 37 (N): H 9.079 9.079 8.204 0.875 RESID 38 (Y): HA 4.208 4.208 4.270 -0.062 RESID 38 (Y): H 8.829 8.829 8.488 0.341 RESID 39 (V): HA 3.887 3.887 3.961 -0.074 RESID 39 (V): CA 64.862 64.862 61.200 3.662 RESID 39 (V): H 7.680 7.680 7.941 -0.261 RESID 40 (F): HA 3.956 3.956 3.724 0.232 RESID 40 (F): CA 57.565 57.565 57.574 -0.009 RESID 40 (F): H 8.441 8.441 7.934 0.507 RESID 41 (P): HA 3.868 3.868 3.371 0.497 RESID 41 (P): CA 62.617 62.617 61.828 0.789 RESID 42 (A): HA 4.777 4.777 4.720 0.057 RESID 42 (A): CA 52.598 52.598 50.861 1.737 RESID 42 (A): CB 23.268 23.268 21.541 1.727 RESID 42 (A): H 8.286 8.286 7.223 1.063 RESID 43 (H): HA 4.954 4.954 5.227 -0.273 RESID 43 (H): CA 56.597 56.597 56.550 0.047 RESID 43 (H): CB 31.205 31.205 30.849 0.356 RESID 43 (H): H 8.588 8.588 8.728 -0.140 RESID 44 (K): HA 4.667 4.667 4.895 -0.228 RESID 44 (K): CA 55.564 55.564 53.386 2.178 RESID 44 (K): CB 37.018 37.018 36.416 0.602 RESID 44 (K): H 8.825 8.825 8.631 0.194 RESID 45 (C): N 120.533 120.533 120.595 -0.062 RESID 45 (C): HA 4.714 4.714 4.473 0.241 RESID 45 (C): CB 36.420 36.420 26.257 10.163 RESID 45 (C): H 9.154 9.154 8.785 0.369 RESID 46 (I): N 133.530 133.530 130.247 3.283 RESID 46 (I): HA 4.159 4.159 4.717 -0.558 RESID 46 (I): CA 58.950 58.950 58.870 0.080 RESID 46 (I): CB 38.351 38.351 38.844 -0.493 RESID 46 (I): H 8.773 8.773 9.136 -0.363 RESID 47 (C): N 120.445 120.445 127.239 -6.794 RESID 47 (C): HA 5.341 5.341 4.587 0.754 RESID 47 (C): CA 52.088 52.088 58.408 -6.320 RESID 47 (C): H 8.520 8.520 9.109 -0.589 RESID 48 (Y): N 116.569 116.569 120.547 -3.978 RESID 48 (Y): HA 5.280 5.280 4.674 0.606 RESID 48 (Y): CA 57.903 57.903 56.128 1.775 RESID 48 (Y): CB 42.520 42.520 39.267 3.253 RESID 48 (Y): H 7.870 7.870 9.268 -1.398 RESID 49 (F): N 122.029 122.029 121.767 0.262 RESID 49 (F): HA 4.961 4.961 4.995 -0.034 RESID 49 (F): H 9.162 9.162 8.573 0.589 RESID 50 (P): HA 4.894 4.894 4.606 0.288 RESID 50 (P): CA 64.668 64.668 63.315 1.353 RESID 50 (P): CB 32.918 32.918 30.980 1.938 N HA C CA CB H RESID 4 (C): -1.777 0.443 ----- 1.883 ----- 0.494 RESID 5 (E): -2.725 -0.038 ----- ----- ----- 0.185 RESID 6 (K): ----- -0.096 ----- ----- 1.313 0.065 RESID 7 (P): ----- 0.026 ----- 1.516 1.228 ----- RESID 8 (S): ----- 0.313 ----- 0.005 1.325 0.401 RESID 9 (G): 10.063 ----- ----- 0.803 ----- 1.252 RESID 10 (T): -2.414 0.044 ----- 1.714 1.289 0.237 RESID 11 (W): 2.966 -0.676 ----- 0.692 -1.186 0.021 RESID 12 (S): 7.271 -0.065 ----- 0.068 -0.604 -0.432 RESID 13 (G): 1.115 ----- ----- 0.128 ----- 0.266 RESID 14 (V): -0.863 -0.226 ----- 1.628 1.266 0.394 RESID 15 (C): ----- -0.123 ----- -0.529 10.293 -0.521 RESID 16 (G): 1.622 ----- ----- 0.669 ----- -0.077 RESID 17 (N): ----- 0.136 ----- 0.626 ----- -0.326 RESID 18 (N): ----- -0.326 ----- ----- 0.547 0.334 RESID 19 (G): -1.718 ----- ----- 1.649 ----- 0.212 RESID 20 (A): 0.193 0.095 ----- 1.010 1.387 -0.466 RESID 21 (C): ----- 0.508 ----- -1.865 13.066 -0.593 RESID 22 (R): 1.123 -0.448 ----- -5.711 -0.023 0.684 RESID 23 (N): -2.843 0.038 ----- ----- ----- -0.283 RESID 24 (Q): 1.041 0.020 ----- ----- -0.084 0.245 RESID 25 (C): ----- 0.009 ----- -2.601 12.406 0.796 RESID 26 (I): -1.713 -0.370 ----- 2.460 4.016 0.069 RESID 27 (R): ----- -0.104 ----- 2.387 2.023 0.903 RESID 28 (L): ----- 0.430 ----- -0.403 1.517 0.491 RESID 29 (E): -0.430 0.314 ----- 0.911 0.531 -0.707 RESID 30 (K): ----- 0.078 ----- 1.144 ----- -0.145 RESID 31 (A): 0.511 0.028 ----- 0.503 -6.371 -0.245 RESID 32 (R): -7.084 0.029 ----- ----- ----- -0.131 RESID 33 (H): ----- 0.091 ----- ----- 1.041 0.125 RESID 34 (G): 3.595 ----- ----- 2.565 ----- -0.731 RESID 35 (S): ----- -0.510 ----- 4.755 6.178 0.452 RESID 36 (C): ----- 0.200 ----- -4.264 11.498 -0.724 RESID 37 (N): ----- 0.342 ----- -0.081 3.262 0.875 RESID 38 (Y): ----- -0.062 ----- ----- ----- 0.341 RESID 39 (V): ----- -0.074 ----- 3.662 ----- -0.261 RESID 40 (F): ----- 0.232 ----- -0.009 ----- 0.507 RESID 41 (P): ----- 0.497 ----- 0.789 ----- ----- RESID 42 (A): ----- 0.057 ----- 1.737 1.727 1.063 RESID 43 (H): ----- -0.273 ----- 0.047 0.356 -0.140 RESID 44 (K): ----- -0.228 ----- 2.178 0.602 0.194 RESID 45 (C): -0.062 0.241 ----- ----- 10.163 0.369 RESID 46 (I): 3.283 -0.558 ----- 0.080 -0.493 -0.363 RESID 47 (C): -6.794 0.754 ----- -6.320 ----- -0.589 RESID 48 (Y): -3.978 0.606 ----- 1.775 3.253 -1.398 RESID 49 (F): 0.262 -0.034 ----- ----- ----- 0.589 RESID 50 (P): ----- 0.288 ----- 1.353 1.938 ----- DATA CS_STAT_INFO N RMS: 3.746 ppm Count: 24 Average Difference: -0.027 +/- 3.826 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 53 Average Difference: -0.047 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.232 ppm Count: 38 Average Difference: -0.467 +/- 2.212 ppm DATA CS_STAT_INFO CB RMS: 5.115 ppm Count: 31 Average Difference: -2.730 +/- 4.397 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 45 Average Difference: -0.087 +/- 0.543 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 5.129 5.129 4.748 0.381 RESID 3 (L): CA 54.667 54.667 54.162 0.505 RESID 3 (L): CB 46.077 46.077 43.938 2.139 RESID 3 (L): H 8.460 8.460 8.462 -0.002 RESID 4 (C): N 122.129 122.129 123.164 -1.035 RESID 4 (C): HA 5.134 5.134 4.826 0.308 RESID 4 (C): CA 60.428 60.428 58.586 1.842 RESID 4 (C): H 9.717 9.717 9.254 0.463 RESID 5 (E): N 122.663 122.663 124.748 -2.085 RESID 5 (E): HA 4.479 4.479 4.796 -0.317 RESID 5 (E): H 8.801 8.801 8.748 0.053 RESID 6 (K): HA 4.762 4.762 4.842 -0.080 RESID 6 (K): CB 36.955 36.955 35.345 1.610 RESID 6 (K): H 9.057 9.057 8.892 0.165 RESID 7 (P): HA 4.468 4.468 4.407 0.061 RESID 7 (P): CA 64.390 64.390 62.842 1.548 RESID 7 (P): CB 32.996 32.996 31.977 1.018 RESID 8 (S): HA 4.751 4.751 4.315 0.436 RESID 8 (S): CA 59.388 59.388 58.952 0.436 RESID 8 (S): CB 65.016 65.016 63.479 1.537 RESID 8 (S): H 8.628 8.628 8.286 0.342 RESID 9 (G): N 119.742 119.742 108.948 10.794 RESID 9 (G): CA 46.276 46.276 45.468 0.808 RESID 9 (G): H 10.642 10.642 9.212 1.430 RESID 10 (T): N 109.252 109.252 109.954 -0.702 RESID 10 (T): HA 4.506 4.506 4.527 -0.021 RESID 10 (T): CA 63.146 63.146 61.336 1.810 RESID 10 (T): CB 71.462 71.462 70.042 1.420 RESID 10 (T): H 8.204 8.204 7.754 0.450 RESID 11 (W): N 125.850 125.850 122.894 2.956 RESID 11 (W): HA 4.126 4.126 4.827 -0.701 RESID 11 (W): CA 59.332 59.332 56.970 2.362 RESID 11 (W): CB 30.028 30.028 32.719 -2.691 RESID 11 (W): H 8.151 8.151 7.774 0.377 RESID 12 (S): N 123.082 123.082 116.795 6.287 RESID 12 (S): HA 4.642 4.642 4.747 -0.105 RESID 12 (S): CA 57.769 57.769 58.076 -0.307 RESID 12 (S): CB 65.589 65.589 63.821 1.768 RESID 12 (S): H 7.364 7.364 8.313 -0.949 RESID 13 (G): N 111.342 111.342 113.739 -2.397 RESID 13 (G): CA 44.984 44.984 44.573 0.411 RESID 13 (G): H 8.403 8.403 8.536 -0.133 RESID 14 (V): N 119.976 119.976 121.585 -1.609 RESID 14 (V): HA 4.065 4.065 4.776 -0.711 RESID 14 (V): CA 64.423 64.423 62.060 2.363 RESID 14 (V): CB 33.537 33.537 31.597 1.940 RESID 14 (V): H 8.540 8.540 8.301 0.239 RESID 15 (C): HA 4.946 4.946 4.998 -0.052 RESID 15 (C): CA 57.919 57.919 57.640 0.279 RESID 15 (C): CB 39.661 39.661 27.373 12.288 RESID 15 (C): H 8.289 8.289 8.492 -0.203 RESID 16 (G): N 114.030 114.030 109.414 4.616 RESID 16 (G): CA 45.808 45.808 46.026 -0.218 RESID 16 (G): H 8.610 8.610 9.037 -0.427 RESID 17 (N): HA 4.876 4.876 4.884 -0.008 RESID 17 (N): CA 53.355 53.355 52.277 1.078 RESID 17 (N): H 7.335 7.335 7.935 -0.600 RESID 18 (N): HA 4.252 4.252 4.410 -0.158 RESID 18 (N): CB 39.481 39.481 38.036 1.445 RESID 18 (N): H 9.056 9.056 8.937 0.119 RESID 19 (G): N 107.723 107.723 107.411 0.312 RESID 19 (G): CA 47.970 47.970 46.312 1.658 RESID 19 (G): H 8.565 8.565 8.431 0.134 RESID 20 (A): N 124.931 124.931 123.503 1.428 RESID 20 (A): HA 4.358 4.358 4.167 0.191 RESID 20 (A): CA 55.758 55.758 54.877 0.881 RESID 20 (A): CB 19.534 19.534 18.336 1.198 RESID 20 (A): H 7.949 7.949 7.817 0.132 RESID 21 (C): HA 4.174 4.174 3.728 0.446 RESID 21 (C): CA 59.283 59.283 61.369 -2.086 RESID 21 (C): CB 37.802 37.802 24.725 13.077 RESID 21 (C): H 7.335 7.335 8.119 -0.784 RESID 22 (R): N 122.243 122.243 120.851 1.392 RESID 22 (R): HA 3.249 3.249 3.737 -0.488 RESID 22 (R): CA 54.049 54.049 59.827 -5.777 RESID 22 (R): CB 29.748 29.748 29.852 -0.104 RESID 22 (R): H 8.494 8.494 8.023 0.471 RESID 23 (N): N 114.938 114.938 117.337 -2.399 RESID 23 (N): HA 4.399 4.399 4.438 -0.039 RESID 23 (N): H 8.271 8.271 8.601 -0.330 RESID 24 (Q): N 120.890 120.890 120.707 0.183 RESID 24 (Q): HA 4.107 4.107 4.196 -0.089 RESID 24 (Q): CB 28.964 28.964 29.171 -0.207 RESID 24 (Q): H 8.221 8.221 7.900 0.321 RESID 25 (C): HA 4.241 4.241 4.257 -0.016 RESID 25 (C): CA 60.365 60.365 62.897 -2.532 RESID 25 (C): CB 38.032 38.032 25.622 12.410 RESID 25 (C): H 8.747 8.747 8.111 0.636 RESID 26 (I): N 119.696 119.696 121.896 -2.200 RESID 26 (I): HA 3.852 3.852 4.114 -0.262 RESID 26 (I): CA 66.031 66.031 63.482 2.549 RESID 26 (I): CB 40.352 40.352 36.447 3.905 RESID 26 (I): H 8.198 8.198 8.404 -0.206 RESID 27 (R): HA 4.141 4.141 4.140 0.001 RESID 27 (R): CA 60.507 60.507 59.026 1.481 RESID 27 (R): CB 32.042 32.042 30.378 1.665 RESID 27 (R): H 8.736 8.736 7.733 1.003 RESID 28 (L): HA 4.721 4.721 4.307 0.414 RESID 28 (L): CA 56.621 56.621 57.088 -0.467 RESID 28 (L): CB 43.722 43.722 42.403 1.319 RESID 28 (L): H 8.572 8.572 8.232 0.340 RESID 29 (E): N 115.746 115.746 116.141 -0.395 RESID 29 (E): HA 4.810 4.810 4.481 0.329 RESID 29 (E): CA 56.943 56.943 56.150 0.793 RESID 29 (E): CB 31.048 31.048 30.421 0.627 RESID 29 (E): H 7.032 7.032 7.800 -0.768 RESID 30 (K): HA 4.246 4.246 4.124 0.122 RESID 30 (K): CA 58.203 58.203 57.031 1.172 RESID 30 (K): H 7.475 7.475 7.732 -0.257 RESID 31 (A): N 120.618 120.618 120.311 0.307 RESID 31 (A): HA 4.009 4.009 3.917 0.092 RESID 31 (A): CA 51.807 51.807 51.120 0.687 RESID 31 (A): CB 14.022 14.022 20.205 -6.183 RESID 31 (A): H 7.974 7.974 8.142 -0.168 RESID 32 (R): N 113.739 113.739 120.401 -6.662 RESID 32 (R): HA 4.482 4.482 4.360 0.122 RESID 32 (R): H 8.230 8.230 8.181 0.049 RESID 33 (H): HA 4.750 4.750 4.730 0.020 RESID 33 (H): CB 34.441 34.441 33.925 0.516 RESID 33 (H): H 7.683 7.683 7.663 0.020 RESID 34 (G): N 110.723 110.723 107.574 3.149 RESID 34 (G): CA 47.457 47.457 45.030 2.427 RESID 34 (G): H 6.313 6.313 7.207 -0.894 RESID 35 (S): HA 4.118 4.118 4.782 -0.664 RESID 35 (S): CA 61.816 61.816 57.585 4.231 RESID 35 (S): CB 73.315 73.315 65.449 7.866 RESID 35 (S): H 9.075 9.075 8.842 0.233 RESID 36 (C): HA 5.455 5.455 4.960 0.495 RESID 36 (C): CA 52.833 52.833 57.282 -4.449 RESID 36 (C): CB 37.259 37.259 24.787 12.472 RESID 36 (C): H 8.552 8.552 8.608 -0.056 RESID 37 (N): HA 4.999 4.999 4.686 0.313 RESID 37 (N): CA 52.088 52.088 53.248 -1.160 RESID 37 (N): CB 42.750 42.750 40.033 2.717 RESID 37 (N): H 9.079 9.079 7.827 1.252 RESID 38 (Y): HA 4.208 4.208 4.352 -0.144 RESID 38 (Y): H 8.829 8.829 8.601 0.228 RESID 39 (V): HA 3.887 3.887 3.929 -0.042 RESID 39 (V): CA 64.862 64.862 61.307 3.555 RESID 39 (V): H 7.680 7.680 7.718 -0.038 RESID 40 (F): HA 3.956 3.956 3.751 0.205 RESID 40 (F): CA 57.565 57.565 57.654 -0.089 RESID 40 (F): H 8.441 8.441 8.241 0.200 RESID 41 (P): HA 3.868 3.868 3.721 0.147 RESID 41 (P): CA 62.617 62.617 61.997 0.620 RESID 42 (A): HA 4.777 4.777 4.632 0.145 RESID 42 (A): CA 52.598 52.598 50.765 1.833 RESID 42 (A): CB 23.268 23.268 21.544 1.724 RESID 42 (A): H 8.286 8.286 7.627 0.659 RESID 43 (H): HA 4.954 4.954 5.598 -0.644 RESID 43 (H): CA 56.597 56.597 55.136 1.461 RESID 43 (H): CB 31.205 31.205 32.377 -1.172 RESID 43 (H): H 8.588 8.588 8.547 0.041 RESID 44 (K): HA 4.667 4.667 4.890 -0.223 RESID 44 (K): CA 55.564 55.564 53.221 2.342 RESID 44 (K): CB 37.018 37.018 36.124 0.894 RESID 44 (K): H 8.825 8.825 8.671 0.154 RESID 45 (C): N 120.533 120.533 123.317 -2.784 RESID 45 (C): HA 4.714 4.714 4.242 0.472 RESID 45 (C): CB 36.420 36.420 25.963 10.457 RESID 45 (C): H 9.154 9.154 8.853 0.301 RESID 46 (I): N 133.530 133.530 129.471 4.059 RESID 46 (I): HA 4.159 4.159 4.579 -0.420 RESID 46 (I): CA 58.950 58.950 58.681 0.269 RESID 46 (I): CB 38.351 38.351 39.616 -1.265 RESID 46 (I): H 8.773 8.773 8.488 0.285 RESID 47 (C): N 120.445 120.445 126.723 -6.278 RESID 47 (C): HA 5.341 5.341 4.617 0.724 RESID 47 (C): CA 52.088 52.088 57.911 -5.823 RESID 47 (C): H 8.520 8.520 9.037 -0.517 RESID 48 (Y): N 116.569 116.569 120.495 -3.926 RESID 48 (Y): HA 5.280 5.280 4.915 0.365 RESID 48 (Y): CA 57.903 57.903 56.680 1.223 RESID 48 (Y): CB 42.520 42.520 39.867 2.653 RESID 48 (Y): H 7.870 7.870 9.206 -1.336 RESID 49 (F): N 122.029 122.029 122.447 -0.418 RESID 49 (F): HA 4.961 4.961 5.020 -0.059 RESID 49 (F): H 9.162 9.162 9.297 -0.135 RESID 50 (P): HA 4.894 4.894 4.427 0.467 RESID 50 (P): CA 64.668 64.668 63.232 1.436 RESID 50 (P): CB 32.918 32.918 31.444 1.474 N HA C CA CB H RESID 4 (C): -1.035 0.308 ----- 1.842 ----- 0.463 RESID 5 (E): -2.085 -0.317 ----- ----- ----- 0.053 RESID 6 (K): ----- -0.080 ----- ----- 1.610 0.165 RESID 7 (P): ----- 0.061 ----- 1.548 1.018 ----- RESID 8 (S): ----- 0.436 ----- 0.436 1.537 0.342 RESID 9 (G): 10.794 ----- ----- 0.808 ----- 1.430 RESID 10 (T): -0.702 -0.021 ----- 1.810 1.420 0.450 RESID 11 (W): 2.956 -0.701 ----- 2.362 -2.691 0.377 RESID 12 (S): 6.287 -0.105 ----- -0.307 1.768 -0.949 RESID 13 (G): -2.397 ----- ----- 0.411 ----- -0.133 RESID 14 (V): -1.609 -0.711 ----- 2.363 1.940 0.239 RESID 15 (C): ----- -0.052 ----- 0.279 12.288 -0.203 RESID 16 (G): 4.616 ----- ----- -0.218 ----- -0.427 RESID 17 (N): ----- -0.008 ----- 1.078 ----- -0.600 RESID 18 (N): ----- -0.158 ----- ----- 1.445 0.119 RESID 19 (G): 0.312 ----- ----- 1.658 ----- 0.134 RESID 20 (A): 1.428 0.191 ----- 0.881 1.198 0.132 RESID 21 (C): ----- 0.446 ----- -2.086 13.077 -0.784 RESID 22 (R): 1.392 -0.488 ----- -5.777 -0.104 0.471 RESID 23 (N): -2.399 -0.039 ----- ----- ----- -0.330 RESID 24 (Q): 0.183 -0.089 ----- ----- -0.207 0.321 RESID 25 (C): ----- -0.016 ----- -2.532 12.410 0.636 RESID 26 (I): -2.200 -0.262 ----- 2.549 3.905 -0.206 RESID 27 (R): ----- 0.001 ----- 1.481 1.665 1.003 RESID 28 (L): ----- 0.414 ----- -0.467 1.319 0.340 RESID 29 (E): -0.395 0.329 ----- 0.793 0.627 -0.768 RESID 30 (K): ----- 0.122 ----- 1.172 ----- -0.257 RESID 31 (A): 0.307 0.092 ----- 0.687 -6.183 -0.168 RESID 32 (R): -6.662 0.122 ----- ----- ----- 0.049 RESID 33 (H): ----- 0.020 ----- ----- 0.516 0.020 RESID 34 (G): 3.149 ----- ----- 2.427 ----- -0.894 RESID 35 (S): ----- -0.664 ----- 4.231 7.866 0.233 RESID 36 (C): ----- 0.495 ----- -4.449 12.472 -0.056 RESID 37 (N): ----- 0.313 ----- -1.160 2.717 1.252 RESID 38 (Y): ----- -0.144 ----- ----- ----- 0.228 RESID 39 (V): ----- -0.042 ----- 3.555 ----- -0.038 RESID 40 (F): ----- 0.205 ----- -0.089 ----- 0.200 RESID 41 (P): ----- 0.147 ----- 0.620 ----- ----- RESID 42 (A): ----- 0.145 ----- 1.833 1.724 0.659 RESID 43 (H): ----- -0.644 ----- 1.461 -1.172 0.041 RESID 44 (K): ----- -0.223 ----- 2.342 0.894 0.154 RESID 45 (C): -2.784 0.472 ----- ----- 10.457 0.301 RESID 46 (I): 4.059 -0.420 ----- 0.269 -1.265 0.285 RESID 47 (C): -6.278 0.724 ----- -5.823 ----- -0.517 RESID 48 (Y): -3.926 0.365 ----- 1.223 2.653 -1.336 RESID 49 (F): -0.418 -0.059 ----- ----- ----- -0.135 RESID 50 (P): ----- 0.467 ----- 1.436 1.474 ----- DATA CS_STAT_INFO N RMS: 3.812 ppm Count: 24 Average Difference: -0.108 +/- 3.893 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 53 Average Difference: -0.042 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.227 ppm Count: 38 Average Difference: -0.504 +/- 2.198 ppm DATA CS_STAT_INFO CB RMS: 5.433 ppm Count: 31 Average Difference: -2.855 +/- 4.699 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 45 Average Difference: -0.051 +/- 0.539 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (L): HA 5.129 5.129 4.269 0.860 RESID 3 (L): CA 54.667 54.667 55.218 -0.551 RESID 3 (L): CB 46.077 46.077 42.521 3.556 RESID 3 (L): H 8.460 8.460 8.253 0.207 RESID 4 (C): N 122.129 122.129 122.464 -0.335 RESID 4 (C): HA 5.134 5.134 4.519 0.615 RESID 4 (C): CA 60.428 60.428 58.965 1.464 RESID 4 (C): H 9.717 9.717 8.833 0.884 RESID 5 (E): N 122.663 122.663 125.693 -3.030 RESID 5 (E): HA 4.479 4.479 4.673 -0.194 RESID 5 (E): H 8.801 8.801 8.611 0.190 RESID 6 (K): HA 4.762 4.762 4.882 -0.120 RESID 6 (K): CB 36.955 36.955 35.170 1.785 RESID 6 (K): H 9.057 9.057 9.164 -0.107 RESID 7 (P): HA 4.468 4.468 4.365 0.103 RESID 7 (P): CA 64.390 64.390 63.245 1.145 RESID 7 (P): CB 32.996 32.996 31.690 1.306 RESID 8 (S): HA 4.751 4.751 4.341 0.410 RESID 8 (S): CA 59.388 59.388 59.590 -0.202 RESID 8 (S): CB 65.016 65.016 64.105 0.911 RESID 8 (S): H 8.628 8.628 8.193 0.435 RESID 9 (G): N 119.742 119.742 112.574 7.168 RESID 9 (G): CA 46.276 46.276 45.449 0.827 RESID 9 (G): H 10.642 10.642 9.294 1.348 RESID 10 (T): N 109.252 109.252 111.370 -2.118 RESID 10 (T): HA 4.506 4.506 4.544 -0.038 RESID 10 (T): CA 63.146 63.146 61.410 1.736 RESID 10 (T): CB 71.462 71.462 70.122 1.340 RESID 10 (T): H 8.204 8.204 7.891 0.313 RESID 11 (W): N 125.850 125.850 124.582 1.268 RESID 11 (W): HA 4.126 4.126 4.907 -0.781 RESID 11 (W): CA 59.332 59.332 58.108 1.224 RESID 11 (W): CB 30.028 30.028 32.079 -2.051 RESID 11 (W): H 8.151 8.151 7.782 0.369 RESID 12 (S): N 123.082 123.082 116.199 6.883 RESID 12 (S): HA 4.642 4.642 4.705 -0.063 RESID 12 (S): CA 57.769 57.769 58.154 -0.385 RESID 12 (S): CB 65.589 65.589 65.935 -0.346 RESID 12 (S): H 7.364 7.364 8.213 -0.849 RESID 13 (G): N 111.342 111.342 113.241 -1.899 RESID 13 (G): CA 44.984 44.984 44.999 -0.015 RESID 13 (G): H 8.403 8.403 8.412 -0.009 RESID 14 (V): N 119.976 119.976 121.834 -1.858 RESID 14 (V): HA 4.065 4.065 4.613 -0.548 RESID 14 (V): CA 64.423 64.423 63.278 1.145 RESID 14 (V): CB 33.537 33.537 32.188 1.349 RESID 14 (V): H 8.540 8.540 8.087 0.453 RESID 15 (C): HA 4.946 4.946 5.350 -0.404 RESID 15 (C): CA 57.919 57.919 57.238 0.681 RESID 15 (C): CB 39.661 39.661 28.875 10.786 RESID 15 (C): H 8.289 8.289 8.426 -0.137 RESID 16 (G): N 114.030 114.030 108.198 5.832 RESID 16 (G): CA 45.808 45.808 46.917 -1.109 RESID 16 (G): H 8.610 8.610 9.115 -0.505 RESID 17 (N): HA 4.876 4.876 4.781 0.095 RESID 17 (N): CA 53.355 53.355 51.743 1.612 RESID 17 (N): H 7.335 7.335 7.643 -0.308 RESID 18 (N): HA 4.252 4.252 4.394 -0.142 RESID 18 (N): CB 39.481 39.481 38.090 1.391 RESID 18 (N): H 9.056 9.056 8.719 0.337 RESID 19 (G): N 107.723 107.723 107.662 0.061 RESID 19 (G): CA 47.970 47.970 46.398 1.572 RESID 19 (G): H 8.565 8.565 8.120 0.445 RESID 20 (A): N 124.931 124.931 124.176 0.755 RESID 20 (A): HA 4.358 4.358 4.149 0.209 RESID 20 (A): CA 55.758 55.758 55.115 0.643 RESID 20 (A): CB 19.534 19.534 18.352 1.182 RESID 20 (A): H 7.949 7.949 8.472 -0.523 RESID 21 (C): HA 4.174 4.174 3.858 0.316 RESID 21 (C): CA 59.283 59.283 60.881 -1.598 RESID 21 (C): CB 37.802 37.802 24.845 12.957 RESID 21 (C): H 7.335 7.335 8.003 -0.668 RESID 22 (R): N 122.243 122.243 121.442 0.801 RESID 22 (R): HA 3.249 3.249 3.661 -0.412 RESID 22 (R): CA 54.049 54.049 59.901 -5.852 RESID 22 (R): CB 29.748 29.748 29.768 -0.020 RESID 22 (R): H 8.494 8.494 8.296 0.198 RESID 23 (N): N 114.938 114.938 117.523 -2.585 RESID 23 (N): HA 4.399 4.399 4.346 0.053 RESID 23 (N): H 8.271 8.271 8.556 -0.285 RESID 24 (Q): N 120.890 120.890 119.922 0.968 RESID 24 (Q): HA 4.107 4.107 4.097 0.010 RESID 24 (Q): CB 28.964 28.964 29.087 -0.123 RESID 24 (Q): H 8.221 8.221 7.708 0.513 RESID 25 (C): HA 4.241 4.241 4.251 -0.010 RESID 25 (C): CA 60.365 60.365 62.969 -2.604 RESID 25 (C): CB 38.032 38.032 25.555 12.477 RESID 25 (C): H 8.747 8.747 8.082 0.665 RESID 26 (I): N 119.696 119.696 121.651 -1.955 RESID 26 (I): HA 3.852 3.852 4.042 -0.190 RESID 26 (I): CA 66.031 66.031 63.353 2.678 RESID 26 (I): CB 40.352 40.352 36.412 3.940 RESID 26 (I): H 8.198 8.198 8.314 -0.116 RESID 27 (R): HA 4.141 4.141 4.159 -0.018 RESID 27 (R): CA 60.507 60.507 59.378 1.129 RESID 27 (R): CB 32.042 32.042 30.477 1.565 RESID 27 (R): H 8.736 8.736 7.759 0.977 RESID 28 (L): HA 4.721 4.721 4.297 0.424 RESID 28 (L): CA 56.621 56.621 56.846 -0.225 RESID 28 (L): CB 43.722 43.722 42.425 1.297 RESID 28 (L): H 8.572 8.572 8.306 0.266 RESID 29 (E): N 115.746 115.746 115.556 0.190 RESID 29 (E): HA 4.810 4.810 4.517 0.293 RESID 29 (E): CA 56.943 56.943 55.757 1.186 RESID 29 (E): CB 31.048 31.048 30.538 0.510 RESID 29 (E): H 7.032 7.032 7.620 -0.588 RESID 30 (K): HA 4.246 4.246 4.135 0.111 RESID 30 (K): CA 58.203 58.203 57.042 1.161 RESID 30 (K): H 7.475 7.475 7.630 -0.155 RESID 31 (A): N 120.618 120.618 119.904 0.714 RESID 31 (A): HA 4.009 4.009 3.988 0.021 RESID 31 (A): CA 51.807 51.807 51.601 0.206 RESID 31 (A): CB 14.022 14.022 20.386 -6.364 RESID 31 (A): H 7.974 7.974 8.179 -0.205 RESID 32 (R): N 113.739 113.739 121.119 -7.380 RESID 32 (R): HA 4.482 4.482 4.451 0.031 RESID 32 (R): H 8.230 8.230 8.509 -0.279 RESID 33 (H): HA 4.750 4.750 4.705 0.045 RESID 33 (H): CB 34.441 34.441 33.602 0.839 RESID 33 (H): H 7.683 7.683 7.711 -0.028 RESID 34 (G): N 110.723 110.723 106.399 4.324 RESID 34 (G): CA 47.457 47.457 45.301 2.156 RESID 34 (G): H 6.313 6.313 6.969 -0.656 RESID 35 (S): HA 4.118 4.118 4.718 -0.600 RESID 35 (S): CA 61.816 61.816 57.234 4.582 RESID 35 (S): CB 73.315 73.315 66.250 7.065 RESID 35 (S): H 9.075 9.075 8.738 0.337 RESID 36 (C): HA 5.455 5.455 4.742 0.713 RESID 36 (C): CA 52.833 52.833 59.188 -6.355 RESID 36 (C): CB 37.259 37.259 26.849 10.410 RESID 36 (C): H 8.552 8.552 8.540 0.012 RESID 37 (N): HA 4.999 4.999 4.863 0.136 RESID 37 (N): CA 52.088 52.088 51.200 0.888 RESID 37 (N): CB 42.750 42.750 40.412 2.338 RESID 37 (N): H 9.079 9.079 8.675 0.404 RESID 38 (Y): HA 4.208 4.208 4.202 0.006 RESID 38 (Y): H 8.829 8.829 8.605 0.224 RESID 39 (V): HA 3.887 3.887 3.968 -0.081 RESID 39 (V): CA 64.862 64.862 60.986 3.876 RESID 39 (V): H 7.680 7.680 7.923 -0.243 RESID 40 (F): HA 3.956 3.956 4.348 -0.392 RESID 40 (F): CA 57.565 57.565 57.256 0.309 RESID 40 (F): H 8.441 8.441 7.936 0.505 RESID 41 (P): HA 3.868 3.868 3.716 0.152 RESID 41 (P): CA 62.617 62.617 61.838 0.779 RESID 42 (A): HA 4.777 4.777 4.712 0.065 RESID 42 (A): CA 52.598 52.598 51.284 1.314 RESID 42 (A): CB 23.268 23.268 21.856 1.412 RESID 42 (A): H 8.286 8.286 7.533 0.753 RESID 43 (H): HA 4.954 4.954 5.252 -0.298 RESID 43 (H): CA 56.597 56.597 55.581 1.016 RESID 43 (H): CB 31.205 31.205 29.396 1.809 RESID 43 (H): H 8.588 8.588 8.681 -0.093 RESID 44 (K): HA 4.667 4.667 4.866 -0.199 RESID 44 (K): CA 55.564 55.564 54.414 1.150 RESID 44 (K): CB 37.018 37.018 33.997 3.021 RESID 44 (K): H 8.825 8.825 7.914 0.911 RESID 45 (C): N 120.533 120.533 119.913 0.620 RESID 45 (C): HA 4.714 4.714 4.443 0.271 RESID 45 (C): CB 36.420 36.420 26.356 10.064 RESID 45 (C): H 9.154 9.154 8.702 0.452 RESID 46 (I): N 133.530 133.530 129.838 3.692 RESID 46 (I): HA 4.159 4.159 4.519 -0.360 RESID 46 (I): CA 58.950 58.950 58.970 -0.020 RESID 46 (I): CB 38.351 38.351 38.886 -0.534 RESID 46 (I): H 8.773 8.773 7.906 0.867 RESID 47 (C): N 120.445 120.445 127.414 -6.969 RESID 47 (C): HA 5.341 5.341 4.541 0.800 RESID 47 (C): CA 52.088 52.088 58.725 -6.637 RESID 47 (C): H 8.520 8.520 8.906 -0.386 RESID 48 (Y): N 116.569 116.569 119.655 -3.086 RESID 48 (Y): HA 5.280 5.280 5.096 0.184 RESID 48 (Y): CA 57.903 57.903 55.771 2.132 RESID 48 (Y): CB 42.520 42.520 39.746 2.774 RESID 48 (Y): H 7.870 7.870 9.126 -1.256 RESID 49 (F): N 122.029 122.029 122.117 -0.088 RESID 49 (F): HA 4.961 4.961 5.010 -0.049 RESID 49 (F): H 9.162 9.162 9.294 -0.132 RESID 50 (P): HA 4.894 4.894 4.407 0.487 RESID 50 (P): CA 64.668 64.668 63.681 0.987 RESID 50 (P): CB 32.918 32.918 31.685 1.233 N HA C CA CB H RESID 4 (C): -0.335 0.615 ----- 1.464 ----- 0.884 RESID 5 (E): -3.030 -0.194 ----- ----- ----- 0.190 RESID 6 (K): ----- -0.120 ----- ----- 1.785 -0.107 RESID 7 (P): ----- 0.103 ----- 1.145 1.306 ----- RESID 8 (S): ----- 0.410 ----- -0.202 0.911 0.435 RESID 9 (G): 7.168 ----- ----- 0.827 ----- 1.348 RESID 10 (T): -2.118 -0.038 ----- 1.736 1.340 0.313 RESID 11 (W): 1.268 -0.781 ----- 1.224 -2.051 0.369 RESID 12 (S): 6.883 -0.063 ----- -0.385 -0.346 -0.849 RESID 13 (G): -1.899 ----- ----- -0.015 ----- -0.009 RESID 14 (V): -1.858 -0.548 ----- 1.145 1.349 0.453 RESID 15 (C): ----- -0.404 ----- 0.681 10.786 -0.137 RESID 16 (G): 5.832 ----- ----- -1.109 ----- -0.505 RESID 17 (N): ----- 0.095 ----- 1.612 ----- -0.308 RESID 18 (N): ----- -0.142 ----- ----- 1.391 0.337 RESID 19 (G): 0.061 ----- ----- 1.572 ----- 0.445 RESID 20 (A): 0.755 0.209 ----- 0.643 1.182 -0.523 RESID 21 (C): ----- 0.316 ----- -1.598 12.957 -0.668 RESID 22 (R): 0.801 -0.412 ----- -5.852 -0.020 0.198 RESID 23 (N): -2.585 0.053 ----- ----- ----- -0.285 RESID 24 (Q): 0.968 0.010 ----- ----- -0.123 0.513 RESID 25 (C): ----- -0.010 ----- -2.604 12.477 0.665 RESID 26 (I): -1.955 -0.190 ----- 2.678 3.940 -0.116 RESID 27 (R): ----- -0.018 ----- 1.129 1.565 0.977 RESID 28 (L): ----- 0.424 ----- -0.225 1.297 0.266 RESID 29 (E): 0.190 0.293 ----- 1.186 0.510 -0.588 RESID 30 (K): ----- 0.111 ----- 1.161 ----- -0.155 RESID 31 (A): 0.714 0.021 ----- 0.206 -6.364 -0.205 RESID 32 (R): -7.380 0.031 ----- ----- ----- -0.279 RESID 33 (H): ----- 0.045 ----- ----- 0.839 -0.028 RESID 34 (G): 4.324 ----- ----- 2.156 ----- -0.656 RESID 35 (S): ----- -0.600 ----- 4.582 7.065 0.337 RESID 36 (C): ----- 0.713 ----- -6.355 10.410 0.012 RESID 37 (N): ----- 0.136 ----- 0.888 2.338 0.404 RESID 38 (Y): ----- 0.006 ----- ----- ----- 0.224 RESID 39 (V): ----- -0.081 ----- 3.876 ----- -0.243 RESID 40 (F): ----- -0.392 ----- 0.309 ----- 0.505 RESID 41 (P): ----- 0.152 ----- 0.779 ----- ----- RESID 42 (A): ----- 0.065 ----- 1.314 1.412 0.753 RESID 43 (H): ----- -0.298 ----- 1.016 1.809 -0.093 RESID 44 (K): ----- -0.199 ----- 1.150 3.021 0.911 RESID 45 (C): 0.620 0.271 ----- ----- 10.064 0.452 RESID 46 (I): 3.692 -0.360 ----- -0.020 -0.534 0.867 RESID 47 (C): -6.969 0.800 ----- -6.637 ----- -0.386 RESID 48 (Y): -3.086 0.184 ----- 2.132 2.774 -1.256 RESID 49 (F): -0.088 -0.049 ----- ----- ----- -0.132 RESID 50 (P): ----- 0.487 ----- 0.987 1.233 ----- DATA CS_STAT_INFO N RMS: 3.615 ppm Count: 24 Average Difference: -0.082 +/- 3.692 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 53 Average Difference: -0.055 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.343 ppm Count: 38 Average Difference: -0.317 +/- 2.353 ppm DATA CS_STAT_INFO CB RMS: 5.142 ppm Count: 31 Average Difference: -2.835 +/- 4.361 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 45 Average Difference: -0.101 +/- 0.533 ppm