For BMRB entry 17606: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 121.746 -0.207 RESID 2 (D): HA 4.555 4.555 5.272 -0.717 RESID 2 (D): C 176.030 176.030 175.355 0.675 RESID 2 (D): CA 54.553 54.553 53.367 1.186 RESID 2 (D): CB 41.304 41.304 42.724 -1.420 RESID 2 (D): H 8.515 8.515 8.605 -0.090 RESID 3 (M): N 120.469 120.469 117.704 2.765 RESID 3 (M): HA 4.472 4.472 4.908 -0.436 RESID 3 (M): C 176.040 176.040 174.074 1.966 RESID 3 (M): CA 55.373 55.373 54.649 0.724 RESID 3 (M): CB 33.196 33.196 35.316 -2.119 RESID 3 (M): H 8.340 8.340 8.259 0.081 RESID 4 (E): N 123.512 123.512 122.460 1.052 RESID 4 (E): HA 4.538 4.538 4.558 -0.020 RESID 4 (E): C 174.592 174.592 175.349 -0.757 RESID 4 (E): CA 54.554 54.554 54.907 -0.353 RESID 4 (E): CB 29.646 29.646 29.823 -0.177 RESID 4 (E): H 8.424 8.424 8.462 -0.038 RESID 5 (P): HA 4.402 4.402 4.471 -0.069 RESID 5 (P): C 176.669 176.669 176.550 0.119 RESID 5 (P): CA 63.491 63.491 62.374 1.117 RESID 5 (P): CB 32.002 32.002 32.395 -0.393 RESID 6 (C): N 119.970 119.970 120.810 -0.840 RESID 6 (C): HA 4.522 4.522 4.436 0.086 RESID 6 (C): C 175.020 175.020 174.675 0.345 RESID 6 (C): CA 58.662 58.662 59.130 -0.468 RESID 6 (C): CB 27.638 27.638 26.268 1.370 RESID 6 (C): H 8.539 8.539 8.642 -0.103 RESID 7 (L): N 125.146 125.146 119.904 5.242 RESID 7 (L): HA 4.433 4.433 4.100 0.333 RESID 7 (L): C 178.244 178.244 175.764 2.480 RESID 7 (L): CA 55.361 55.361 55.099 0.262 RESID 7 (L): CB 42.687 42.687 38.938 3.749 RESID 7 (L): H 8.649 8.649 8.215 0.434 RESID 8 (T): N 116.760 116.760 111.596 5.164 RESID 8 (T): HA 3.966 3.966 4.591 -0.625 RESID 8 (T): C 175.108 175.108 176.722 -1.614 RESID 8 (T): CA 64.244 64.244 62.016 2.228 RESID 8 (T): CB 69.071 69.071 69.524 -0.453 RESID 8 (T): H 8.124 8.124 7.623 0.501 RESID 9 (G): N 113.810 113.810 111.548 2.262 RESID 9 (G): C 174.510 174.510 174.533 -0.023 RESID 9 (G): CA 45.012 45.012 45.093 -0.081 RESID 9 (G): H 9.095 9.095 8.941 0.154 RESID 10 (T): N 116.938 116.938 120.357 -3.419 RESID 10 (T): HA 4.179 4.179 4.523 -0.344 RESID 10 (T): C 173.450 173.450 173.377 0.073 RESID 10 (T): CA 64.192 64.192 62.288 1.904 RESID 10 (T): CB 70.093 70.093 68.939 1.154 RESID 10 (T): H 8.002 8.002 7.680 0.322 RESID 11 (K): N 127.263 127.263 127.573 -0.310 RESID 11 (K): HA 4.826 4.826 5.021 -0.195 RESID 11 (K): C 176.157 176.157 175.350 0.807 RESID 11 (K): CA 56.741 56.741 55.341 1.400 RESID 11 (K): CB 32.555 32.555 33.787 -1.232 RESID 11 (K): H 8.514 8.514 8.451 0.063 RESID 12 (V): N 116.892 116.892 117.127 -0.235 RESID 12 (V): HA 4.590 4.590 4.294 0.296 RESID 12 (V): C 174.476 174.476 174.150 0.326 RESID 12 (V): CA 59.212 59.212 59.259 -0.047 RESID 12 (V): CB 35.544 35.544 35.461 0.083 RESID 12 (V): H 8.738 8.738 9.043 -0.305 RESID 13 (K): N 118.427 118.427 120.934 -2.507 RESID 13 (K): HA 5.123 5.123 5.001 0.122 RESID 13 (K): C 174.853 174.853 174.980 -0.127 RESID 13 (K): CA 54.983 54.983 54.269 0.714 RESID 13 (K): CB 35.787 35.787 34.325 1.462 RESID 13 (K): H 7.677 7.677 8.074 -0.397 RESID 14 (V): N 120.913 120.913 125.500 -4.587 RESID 14 (V): HA 4.826 4.826 4.701 0.125 RESID 14 (V): C 175.645 175.645 174.146 1.499 RESID 14 (V): CA 60.391 60.391 61.054 -0.663 RESID 14 (V): CB 36.027 36.027 35.304 0.723 RESID 14 (V): H 9.178 9.178 9.274 -0.096 RESID 15 (K): N 125.862 125.862 126.648 -0.786 RESID 15 (K): HA 4.582 4.582 5.042 -0.460 RESID 15 (K): C 175.430 175.430 174.918 0.512 RESID 15 (K): CA 56.691 56.691 54.415 2.276 RESID 15 (K): CB 33.764 33.764 35.866 -2.102 RESID 15 (K): H 9.010 9.010 8.874 0.136 RESID 16 (Y): N 127.499 127.499 124.803 2.696 RESID 16 (Y): HA 4.638 4.638 4.601 0.037 RESID 16 (Y): C 175.096 175.096 173.347 1.749 RESID 16 (Y): CA 58.348 58.348 57.869 0.479 RESID 16 (Y): CB 42.493 42.493 42.757 -0.264 RESID 16 (Y): H 9.305 9.305 8.699 0.606 RESID 17 (G): N 115.501 115.501 115.244 0.257 RESID 17 (G): C 173.380 173.380 172.014 1.366 RESID 17 (G): CA 44.216 44.216 44.862 -0.646 RESID 17 (G): H 8.383 8.383 8.336 0.047 RESID 18 (R): N 117.847 117.847 124.717 -6.870 RESID 18 (R): HA 4.605 4.605 4.745 -0.140 RESID 18 (R): C 175.941 175.941 175.952 -0.011 RESID 18 (R): CA 55.340 55.340 55.071 0.270 RESID 18 (R): CB 33.186 33.186 31.559 1.627 RESID 18 (R): H 8.305 8.305 8.735 -0.430 RESID 19 (G): N 110.572 110.572 114.594 -4.022 RESID 19 (G): C 176.227 176.227 174.728 1.499 RESID 19 (G): CA 45.890 45.890 46.187 -0.297 RESID 19 (G): H 8.857 8.857 8.632 0.225 RESID 20 (K): HA 4.184 4.184 4.335 -0.151 RESID 20 (K): C 177.694 177.694 177.503 0.191 RESID 20 (K): CA 58.379 58.379 56.977 1.401 RESID 20 (K): CB 32.493 32.493 32.772 -0.279 RESID 20 (K): H 6.723 6.723 8.427 -1.704 RESID 21 (T): N 108.329 108.329 119.915 -11.586 RESID 21 (T): HA 4.437 4.437 4.352 0.085 RESID 21 (T): C 173.999 173.999 172.723 1.276 RESID 21 (T): CA 60.895 60.895 62.936 -2.041 RESID 21 (T): CB 68.907 68.907 67.502 1.405 RESID 21 (T): H 7.839 7.839 7.721 0.118 RESID 22 (Q): N 123.126 123.126 125.844 -2.718 RESID 22 (Q): HA 4.430 4.430 5.376 -0.946 RESID 22 (Q): C 175.190 175.190 174.542 0.648 RESID 22 (Q): CA 56.795 56.795 54.614 2.181 RESID 22 (Q): CB 31.031 31.031 31.200 -0.169 RESID 22 (Q): H 7.503 7.503 8.193 -0.690 RESID 23 (K): N 126.763 126.763 126.561 0.202 RESID 23 (K): HA 4.537 4.537 4.458 0.079 RESID 23 (K): C 174.087 174.087 174.072 0.015 RESID 23 (K): CA 54.444 54.444 54.515 -0.071 RESID 23 (K): CB 36.495 36.495 35.906 0.589 RESID 23 (K): H 8.937 8.937 8.624 0.313 RESID 24 (I): N 120.287 120.287 119.548 0.739 RESID 24 (I): HA 4.750 4.750 4.667 0.083 RESID 24 (I): C 175.772 175.772 175.122 0.650 RESID 24 (I): CA 59.920 59.920 60.231 -0.311 RESID 24 (I): CB 39.254 39.254 39.061 0.193 RESID 24 (I): H 7.980 7.980 8.007 -0.027 RESID 25 (Y): N 126.020 126.020 125.392 0.628 RESID 25 (Y): HA 5.071 5.071 4.647 0.424 RESID 25 (Y): C 175.859 175.859 175.267 0.592 RESID 25 (Y): CA 55.860 55.860 55.821 0.039 RESID 25 (Y): CB 42.467 42.467 40.625 1.842 RESID 25 (Y): H 8.885 8.885 9.039 -0.154 RESID 26 (E): N 121.186 121.186 120.172 1.014 RESID 26 (E): HA 4.642 4.642 5.205 -0.563 RESID 26 (E): C 176.001 176.001 175.392 0.609 RESID 26 (E): CA 57.128 57.128 55.833 1.295 RESID 26 (E): CB 30.723 30.723 31.998 -1.275 RESID 26 (E): H 8.915 8.915 9.093 -0.178 RESID 27 (A): N 125.281 125.281 128.257 -2.976 RESID 27 (A): HA 4.970 4.970 5.394 -0.424 RESID 27 (A): C 175.178 175.178 175.393 -0.215 RESID 27 (A): CA 51.315 51.315 50.393 0.922 RESID 27 (A): CB 24.655 24.655 23.204 1.451 RESID 27 (A): H 8.834 8.834 9.263 -0.429 RESID 28 (S): N 112.133 112.133 114.631 -2.498 RESID 28 (S): HA 5.328 5.328 5.502 -0.174 RESID 28 (S): C 174.404 174.404 174.266 0.138 RESID 28 (S): CA 56.133 56.133 56.113 0.020 RESID 28 (S): CB 66.075 66.075 65.020 1.054 RESID 28 (S): H 8.529 8.529 8.964 -0.435 RESID 29 (I): N 122.044 122.044 124.610 -2.566 RESID 29 (I): HA 4.142 4.142 4.006 0.136 RESID 29 (I): C 176.473 176.473 176.628 -0.155 RESID 29 (I): CA 61.561 61.561 60.722 0.839 RESID 29 (I): CB 38.024 38.024 36.743 1.281 RESID 29 (I): H 8.431 8.431 8.584 -0.153 RESID 30 (K): N 128.795 128.795 126.976 1.819 RESID 30 (K): HA 4.410 4.410 4.355 0.055 RESID 30 (K): C 176.559 176.559 176.637 -0.078 RESID 30 (K): CA 57.009 57.009 57.520 -0.511 RESID 30 (K): CB 33.881 33.881 33.844 0.037 RESID 30 (K): H 9.687 9.687 8.986 0.701 RESID 31 (S): N 111.044 111.044 111.860 -0.816 RESID 31 (S): HA 4.671 4.671 4.722 -0.051 RESID 31 (S): C 172.457 172.457 172.351 0.106 RESID 31 (S): CA 57.353 57.353 57.395 -0.042 RESID 31 (S): CB 64.824 64.824 66.557 -1.733 RESID 31 (S): H 7.537 7.537 7.615 -0.078 RESID 32 (T): N 113.911 113.911 116.738 -2.827 RESID 32 (T): HA 5.564 5.564 4.912 0.652 RESID 32 (T): C 173.003 173.003 173.604 -0.601 RESID 32 (T): CA 60.589 60.589 61.385 -0.796 RESID 32 (T): CB 72.217 72.217 71.530 0.687 RESID 32 (T): H 8.237 8.237 8.125 0.112 RESID 33 (E): N 123.514 123.514 122.930 0.584 RESID 33 (E): HA 4.628 4.628 4.708 -0.080 RESID 33 (E): C 173.487 173.487 174.229 -0.742 RESID 33 (E): CA 55.456 55.456 54.772 0.684 RESID 33 (E): CB 34.099 34.099 34.592 -0.493 RESID 33 (E): H 8.970 8.970 9.265 -0.295 RESID 34 (I): N 122.095 122.095 121.505 0.590 RESID 34 (I): HA 4.735 4.735 4.763 -0.028 RESID 34 (I): C 175.620 175.620 175.166 0.454 RESID 34 (I): CA 60.047 60.047 60.163 -0.116 RESID 34 (I): CB 38.657 38.657 38.683 -0.026 RESID 34 (I): H 8.505 8.505 8.620 -0.115 RESID 35 (D): N 127.840 127.840 129.036 -1.196 RESID 35 (D): HA 4.773 4.773 4.819 -0.046 RESID 35 (D): C 175.804 175.804 175.420 0.384 RESID 35 (D): CA 53.235 53.235 53.047 0.188 RESID 35 (D): CB 43.419 43.419 42.995 0.424 RESID 35 (D): H 8.948 8.948 9.015 -0.067 RESID 36 (D): N 127.315 127.315 127.989 -0.674 RESID 36 (D): HA 4.263 4.263 4.354 -0.091 RESID 36 (D): C 175.993 175.993 176.546 -0.553 RESID 36 (D): CA 55.120 55.120 54.559 0.561 RESID 36 (D): CB 39.659 39.659 40.556 -0.897 RESID 36 (D): H 9.065 9.065 8.917 0.148 RESID 37 (G): N 103.112 103.112 106.774 -3.662 RESID 37 (G): C 173.541 173.541 173.863 -0.322 RESID 37 (G): CA 45.471 45.471 45.375 0.096 RESID 37 (G): H 8.045 8.045 8.699 -0.654 RESID 38 (E): N 121.172 121.172 119.321 1.851 RESID 38 (E): HA 4.651 4.651 4.635 0.016 RESID 38 (E): C 174.246 174.246 175.222 -0.976 RESID 38 (E): CA 54.719 54.719 54.449 0.270 RESID 38 (E): CB 32.205 32.205 32.202 0.003 RESID 38 (E): H 7.769 7.769 7.390 0.379 RESID 39 (V): N 123.983 123.983 121.430 2.553 RESID 39 (V): HA 4.210 4.210 4.765 -0.555 RESID 39 (V): C 174.546 174.546 175.198 -0.652 RESID 39 (V): CA 63.041 63.041 61.427 1.614 RESID 39 (V): CB 32.269 32.269 31.443 0.826 RESID 39 (V): H 8.455 8.455 8.671 -0.216 RESID 40 (L): N 127.105 127.105 127.116 -0.011 RESID 40 (L): HA 5.092 5.092 5.014 0.078 RESID 40 (L): C 175.819 175.819 175.490 0.329 RESID 40 (L): CA 53.253 53.253 53.746 -0.493 RESID 40 (L): CB 46.490 46.490 44.897 1.593 RESID 40 (L): H 8.947 8.947 9.063 -0.116 RESID 41 (Y): N 119.021 119.021 119.946 -0.925 RESID 41 (Y): HA 5.107 5.107 5.019 0.088 RESID 41 (Y): C 173.968 173.968 174.516 -0.548 RESID 41 (Y): CA 56.856 56.856 57.009 -0.153 RESID 41 (Y): CB 41.142 41.142 41.615 -0.473 RESID 41 (Y): H 9.337 9.337 9.557 -0.220 RESID 42 (L): N 128.770 128.770 123.363 5.407 RESID 42 (L): HA 3.973 3.973 4.344 -0.371 RESID 42 (L): C 175.491 175.491 174.719 0.772 RESID 42 (L): CA 53.367 53.367 52.798 0.569 RESID 42 (L): CB 39.696 39.696 43.225 -3.529 RESID 42 (L): H 8.304 8.304 8.863 -0.559 RESID 43 (V): N 121.269 121.269 121.193 0.076 RESID 43 (V): HA 4.980 4.980 4.888 0.092 RESID 43 (V): C 173.257 173.257 173.176 0.081 RESID 43 (V): CA 58.311 58.311 58.756 -0.445 RESID 43 (V): CB 34.054 34.054 35.088 -1.034 RESID 43 (V): H 8.847 8.847 8.984 -0.137 RESID 44 (H): N 118.126 118.126 122.801 -4.675 RESID 44 (H): C 174.272 174.272 174.469 -0.197 RESID 44 (H): CA 53.319 53.319 52.872 0.447 RESID 44 (H): CB 31.016 31.016 32.117 -1.101 RESID 44 (H): H 8.286 8.286 8.948 -0.662 RESID 45 (Y): N 127.711 127.711 127.951 -0.240 RESID 45 (Y): HA 4.099 4.099 4.426 -0.327 RESID 45 (Y): C 175.343 175.343 175.950 -0.607 RESID 45 (Y): CA 58.240 58.240 57.725 0.515 RESID 45 (Y): CB 37.500 37.500 37.911 -0.411 RESID 45 (Y): H 8.013 8.013 8.073 -0.060 RESID 46 (Y): N 121.373 121.373 127.083 -5.710 RESID 46 (Y): HA 4.214 4.214 4.496 -0.282 RESID 46 (Y): CA 58.945 58.945 59.075 -0.130 RESID 46 (Y): CB 38.400 38.400 37.881 0.519 RESID 46 (Y): H 7.842 7.842 8.586 -0.744 RESID 47 (G): CA 45.147 45.147 44.371 0.776 RESID 48 (W): N 121.413 121.413 120.696 0.717 RESID 48 (W): CA 55.966 55.966 56.319 -0.353 RESID 48 (W): CB 30.399 30.399 30.480 -0.081 RESID 48 (W): H 8.105 8.105 7.594 0.511 RESID 50 (V): HA 4.174 4.174 3.975 0.199 RESID 50 (V): CA 62.883 62.883 63.132 -0.249 RESID 50 (V): CB 32.224 32.224 32.118 0.106 RESID 51 (R): HA 4.118 4.118 4.307 -0.189 RESID 51 (R): C 176.010 176.010 178.419 -2.409 RESID 51 (R): CA 57.004 57.004 57.529 -0.525 RESID 51 (R): CB 29.934 29.934 30.261 -0.327 RESID 52 (Y): N 119.263 119.263 119.052 0.211 RESID 52 (Y): HA 4.636 4.636 4.374 0.262 RESID 52 (Y): CA 58.000 58.000 59.405 -1.405 RESID 52 (Y): CB 38.804 38.804 39.112 -0.308 RESID 52 (Y): H 7.860 7.860 8.023 -0.163 RESID 53 (D): N 122.103 122.103 116.250 5.853 RESID 53 (D): HA 4.977 4.977 4.189 0.788 RESID 53 (D): CA 55.272 55.272 55.882 -0.610 RESID 53 (D): CB 40.304 40.304 40.663 -0.359 RESID 53 (D): H 8.014 8.014 7.937 0.077 RESID 54 (E): N 119.733 119.733 119.941 -0.208 RESID 54 (E): HA 4.773 4.773 4.653 0.120 RESID 54 (E): C 174.099 174.099 174.580 -0.481 RESID 54 (E): CA 54.878 54.878 55.051 -0.173 RESID 54 (E): CB 34.131 34.131 33.504 0.627 RESID 54 (E): H 8.018 8.018 7.905 0.113 RESID 55 (W): N 124.675 124.675 122.479 2.196 RESID 55 (W): HA 5.244 5.244 5.694 -0.450 RESID 55 (W): C 177.088 177.088 176.421 0.667 RESID 55 (W): CA 56.389 56.389 56.330 0.059 RESID 55 (W): CB 29.413 29.413 30.985 -1.572 RESID 55 (W): H 8.760 8.760 8.690 0.070 RESID 56 (V): N 119.873 119.873 116.774 3.099 RESID 56 (V): HA 4.924 4.924 4.786 0.138 RESID 56 (V): C 174.866 174.866 173.726 1.140 RESID 56 (V): CA 58.968 58.968 58.973 -0.005 RESID 56 (V): CB 35.861 35.861 35.459 0.402 RESID 56 (V): H 10.006 10.006 9.023 0.983 RESID 57 (K): N 120.466 120.466 122.284 -1.818 RESID 57 (K): HA 4.865 4.865 4.806 0.059 RESID 57 (K): C 178.120 178.120 177.812 0.308 RESID 57 (K): CA 56.441 56.441 55.475 0.966 RESID 57 (K): CB 34.184 34.184 34.839 -0.655 RESID 57 (K): H 8.361 8.361 8.378 -0.017 RESID 58 (A): N 120.318 120.318 125.503 -5.185 RESID 58 (A): HA 4.154 4.154 4.189 -0.035 RESID 58 (A): C 179.508 179.508 179.097 0.411 RESID 58 (A): CA 55.689 55.689 55.638 0.051 RESID 58 (A): CB 19.474 19.474 18.678 0.796 RESID 58 (A): H 9.064 9.064 9.108 -0.044 RESID 59 (D): N 113.824 113.824 117.212 -3.388 RESID 59 (D): HA 4.537 4.537 4.430 0.107 RESID 59 (D): C 177.499 177.499 177.030 0.469 RESID 59 (D): CA 55.653 55.653 56.318 -0.665 RESID 59 (D): CB 39.734 39.734 40.449 -0.715 RESID 59 (D): H 8.256 8.256 8.681 -0.425 RESID 60 (R): N 118.041 118.041 117.353 0.688 RESID 60 (R): HA 4.291 4.291 4.377 -0.086 RESID 60 (R): C 174.918 174.918 175.411 -0.493 RESID 60 (R): CA 56.144 56.144 55.972 0.172 RESID 60 (R): CB 31.009 31.009 30.837 0.172 RESID 60 (R): H 7.931 7.931 7.751 0.180 RESID 61 (I): N 118.787 118.787 119.687 -0.900 RESID 61 (I): HA 4.117 4.117 4.615 -0.498 RESID 61 (I): C 175.243 175.243 175.587 -0.344 RESID 61 (I): CA 60.413 60.413 59.876 0.537 RESID 61 (I): CB 38.428 38.428 40.179 -1.751 RESID 61 (I): H 7.463 7.463 7.374 0.089 RESID 62 (I): N 127.975 127.975 125.716 2.259 RESID 62 (I): HA 4.156 4.156 4.382 -0.226 RESID 62 (I): C 175.867 175.867 174.898 0.969 RESID 62 (I): CA 60.436 60.436 59.948 0.488 RESID 62 (I): CB 38.319 38.319 38.496 -0.177 RESID 62 (I): H 8.773 8.773 8.930 -0.157 RESID 63 (W): N 131.233 131.233 129.078 2.155 RESID 63 (W): HA 4.562 4.562 4.846 -0.284 RESID 63 (W): C 174.859 174.859 174.286 0.573 RESID 63 (W): CA 55.542 55.542 55.607 -0.065 RESID 63 (W): CB 28.659 28.659 29.420 -0.761 RESID 63 (W): H 8.506 8.506 8.521 -0.015 RESID 64 (P): HA 4.549 4.549 4.534 0.015 RESID 64 (P): C 176.966 176.966 175.560 1.406 RESID 64 (P): CA 63.131 63.131 63.731 -0.600 RESID 64 (P): CB 32.025 32.025 31.633 0.392 RESID 65 (L): N 121.886 121.886 125.593 -3.707 RESID 65 (L): HA 4.333 4.333 4.561 -0.228 RESID 65 (L): C 177.243 177.243 174.846 2.397 RESID 65 (L): CA 55.492 55.492 54.076 1.416 RESID 65 (L): CB 42.370 42.370 46.509 -4.139 RESID 65 (L): H 8.426 8.426 8.038 0.388 RESID 66 (D): N 120.509 120.509 123.714 -3.205 RESID 66 (D): HA 4.578 4.578 4.664 -0.086 RESID 66 (D): C 176.402 176.402 175.695 0.707 RESID 66 (D): CA 54.249 54.249 55.103 -0.854 RESID 66 (D): CB 41.156 41.156 41.060 0.095 RESID 66 (D): H 8.348 8.348 8.444 -0.096 RESID 67 (K): N 121.925 121.925 125.759 -3.834 RESID 67 (K): HA 4.278 4.278 4.550 -0.272 RESID 67 (K): C 177.158 177.158 176.095 1.063 RESID 67 (K): CA 56.599 56.599 55.583 1.016 RESID 67 (K): CB 32.753 32.753 32.359 0.394 RESID 67 (K): H 8.327 8.327 8.469 -0.142 RESID 68 (G): N 109.417 109.417 108.495 0.922 RESID 68 (G): C 174.413 174.413 173.019 1.394 RESID 68 (G): CA 45.623 45.623 44.872 0.751 RESID 68 (G): H 8.558 8.558 8.342 0.216 RESID 69 (L): N 120.937 120.937 120.678 0.259 RESID 69 (L): HA 4.255 4.255 4.518 -0.263 RESID 69 (L): C 177.559 177.559 176.068 1.491 RESID 69 (L): CA 55.326 55.326 53.661 1.665 RESID 69 (L): CB 42.169 42.169 43.812 -1.643 RESID 69 (L): H 7.972 7.972 8.702 -0.730 RESID 70 (E): N 120.764 120.764 124.757 -3.993 RESID 70 (E): HA 4.126 4.126 4.266 -0.140 RESID 70 (E): C 176.435 176.435 175.817 0.618 RESID 70 (E): CA 57.150 57.150 56.729 0.421 RESID 70 (E): CB 29.859 29.859 30.270 -0.411 RESID 70 (E): H 8.443 8.443 8.547 -0.104 RESID 71 (H): N 119.554 119.554 122.919 -3.365 RESID 71 (H): HA 4.598 4.598 5.266 -0.668 RESID 71 (H): C 174.001 174.001 175.016 -1.015 RESID 71 (H): CA 56.078 56.078 55.663 0.415 RESID 71 (H): CB 30.551 30.551 30.000 0.551 RESID 71 (H): H 8.223 8.223 8.655 -0.432 RESID 72 (H): N 125.509 125.509 120.130 5.379 RESID 72 (H): HA 4.414 4.414 4.807 -0.393 RESID 72 (H): C 179.225 179.225 175.654 3.571 RESID 72 (H): CA 57.363 57.363 58.892 -1.529 RESID 72 (H): CB 30.450 30.450 31.421 -0.971 RESID 72 (H): H 8.101 8.101 8.750 -0.649 RESID 73 (H): HA 4.544 4.544 4.723 -0.179 RESID 73 (H): CA 56.078 56.078 56.266 -0.188 RESID 73 (H): CB 30.551 30.551 30.823 -0.272 RESID 74 (H): N 120.202 120.202 118.775 1.427 RESID 74 (H): HA 4.202 4.202 4.574 -0.372 RESID 74 (H): CA 56.035 56.035 57.600 -1.565 RESID 74 (H): CB 30.232 30.232 31.447 -1.215 RESID 74 (H): H 8.189 8.189 8.539 -0.350 RESID 75 (H): N 120.367 120.367 117.945 2.422 RESID 75 (H): HA 4.423 4.423 4.773 -0.350 RESID 75 (H): CA 55.515 55.515 56.441 -0.927 RESID 75 (H): CB 33.268 33.268 30.784 2.484 RESID 75 (H): H 8.258 8.258 8.186 0.072 N HA C CA CB H RESID 3 (M): 2.765 -0.436 1.966 0.724 -2.119 0.081 RESID 4 (E): 1.052 -0.020 -0.757 -0.353 -0.177 -0.038 RESID 5 (P): ----- -0.069 0.119 1.117 -0.393 ----- RESID 6 (C): -0.840 0.086 0.345 -0.468 1.370 -0.103 RESID 7 (L): 5.242 0.333 2.480 0.262 3.749 0.434 RESID 8 (T): 5.164 -0.625 -1.614 2.228 -0.453 0.501 RESID 9 (G): 2.262 ----- -0.023 -0.081 ----- 0.154 RESID 10 (T): -3.419 -0.344 0.073 1.904 1.154 0.322 RESID 11 (K): -0.310 -0.195 0.807 1.400 -1.232 0.063 RESID 12 (V): -0.235 0.296 0.326 -0.047 0.083 -0.305 RESID 13 (K): -2.507 0.122 -0.127 0.714 1.462 -0.397 RESID 14 (V): -4.587 0.125 1.499 -0.663 0.723 -0.096 RESID 15 (K): -0.786 -0.460 0.512 2.276 -2.102 0.136 RESID 16 (Y): 2.696 0.037 1.749 0.479 -0.264 0.606 RESID 17 (G): 0.257 ----- 1.366 -0.646 ----- 0.047 RESID 18 (R): -6.870 -0.140 -0.011 0.270 1.627 -0.430 RESID 19 (G): -4.022 ----- 1.499 -0.297 ----- 0.225 RESID 20 (K): ----- -0.151 0.191 1.401 -0.279 -1.704 RESID 21 (T): -11.586 0.085 1.276 -2.041 1.405 0.118 RESID 22 (Q): -2.718 -0.946 0.648 2.181 -0.169 -0.690 RESID 23 (K): 0.202 0.079 0.015 -0.071 0.589 0.313 RESID 24 (I): 0.739 0.083 0.650 -0.311 0.193 -0.027 RESID 25 (Y): 0.628 0.424 0.592 0.039 1.842 -0.154 RESID 26 (E): 1.014 -0.563 0.609 1.295 -1.275 -0.178 RESID 27 (A): -2.976 -0.424 -0.215 0.922 1.451 -0.429 RESID 28 (S): -2.498 -0.174 0.138 0.020 1.054 -0.435 RESID 29 (I): -2.566 0.136 -0.155 0.839 1.281 -0.153 RESID 30 (K): 1.819 0.055 -0.078 -0.511 0.037 0.701 RESID 31 (S): -0.816 -0.051 0.106 -0.042 -1.733 -0.078 RESID 32 (T): -2.827 0.652 -0.601 -0.796 0.687 0.112 RESID 33 (E): 0.584 -0.080 -0.742 0.684 -0.493 -0.295 RESID 34 (I): 0.590 -0.028 0.454 -0.116 -0.026 -0.115 RESID 35 (D): -1.196 -0.046 0.384 0.188 0.424 -0.067 RESID 36 (D): -0.674 -0.091 -0.553 0.561 -0.897 0.148 RESID 37 (G): -3.662 ----- -0.322 0.096 ----- -0.654 RESID 38 (E): 1.851 0.016 -0.976 0.270 0.003 0.379 RESID 39 (V): 2.553 -0.555 -0.652 1.614 0.826 -0.216 RESID 40 (L): -0.011 0.078 0.329 -0.493 1.593 -0.116 RESID 41 (Y): -0.925 0.088 -0.548 -0.153 -0.473 -0.220 RESID 42 (L): 5.407 -0.371 0.772 0.569 -3.529 -0.559 RESID 43 (V): 0.076 0.092 0.081 -0.445 -1.034 -0.137 RESID 44 (H): -4.675 ----- -0.197 0.447 -1.101 -0.662 RESID 45 (Y): -0.240 -0.327 -0.607 0.515 -0.411 -0.060 RESID 46 (Y): -5.710 -0.282 ----- -0.130 0.519 -0.744 RESID 47 (G): ----- ----- ----- 0.776 ----- ----- RESID 48 (W): 0.717 ----- ----- -0.353 -0.081 0.511 RESID 50 (V): ----- 0.199 ----- -0.249 0.106 ----- RESID 51 (R): ----- -0.189 -2.409 -0.525 -0.327 ----- RESID 52 (Y): 0.211 0.262 ----- -1.405 -0.308 -0.163 RESID 53 (D): 5.853 0.788 ----- -0.610 -0.359 0.077 RESID 54 (E): -0.208 0.120 -0.481 -0.173 0.627 0.113 RESID 55 (W): 2.196 -0.450 0.667 0.059 -1.572 0.070 RESID 56 (V): 3.099 0.138 1.140 -0.005 0.402 0.983 RESID 57 (K): -1.818 0.059 0.308 0.966 -0.655 -0.017 RESID 58 (A): -5.185 -0.035 0.411 0.051 0.796 -0.044 RESID 59 (D): -3.388 0.107 0.469 -0.665 -0.715 -0.425 RESID 60 (R): 0.688 -0.086 -0.493 0.172 0.172 0.180 RESID 61 (I): -0.900 -0.498 -0.344 0.537 -1.751 0.089 RESID 62 (I): 2.259 -0.226 0.969 0.488 -0.177 -0.157 RESID 63 (W): 2.155 -0.284 0.573 -0.065 -0.761 -0.015 RESID 64 (P): ----- 0.015 1.406 -0.600 0.392 ----- RESID 65 (L): -3.707 -0.228 2.397 1.416 -4.139 0.388 RESID 66 (D): -3.205 -0.086 0.707 -0.854 0.095 -0.096 RESID 67 (K): -3.834 -0.272 1.063 1.016 0.394 -0.142 RESID 68 (G): 0.922 ----- 1.394 0.751 ----- 0.216 RESID 69 (L): 0.259 -0.263 1.491 1.665 -1.643 -0.730 RESID 70 (E): -3.993 -0.140 0.618 0.421 -0.411 -0.104 RESID 71 (H): -3.365 -0.668 -1.015 0.415 0.551 -0.432 RESID 72 (H): 5.379 -0.393 3.571 -1.529 -0.971 -0.649 RESID 73 (H): ----- -0.179 ----- -0.188 -0.272 ----- RESID 74 (H): 1.427 -0.372 ----- -1.565 -1.215 -0.350 RESID 75 (H): 2.422 -0.350 ----- -0.927 2.484 0.072 DATA CS_STAT_INFO N RMS: 3.193 ppm Count: 66 Average Difference: 0.515 +/- 3.175 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 76 Average Difference: 0.078 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 64 Average Difference: -0.374 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 73 Average Difference: -0.213 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 67 Average Difference: 0.102 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 67 Average Difference: 0.081 +/- 0.402 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 123.537 -1.998 RESID 2 (D): HA 4.555 4.555 4.637 -0.082 RESID 2 (D): C 176.030 176.030 176.329 -0.299 RESID 2 (D): CA 54.553 54.553 54.030 0.523 RESID 2 (D): CB 41.304 41.304 40.986 0.318 RESID 2 (D): H 8.515 8.515 8.453 0.062 RESID 3 (M): N 120.469 120.469 122.861 -2.392 RESID 3 (M): HA 4.472 4.472 4.570 -0.098 RESID 3 (M): C 176.040 176.040 175.838 0.202 RESID 3 (M): CA 55.373 55.373 54.995 0.379 RESID 3 (M): CB 33.196 33.196 32.299 0.897 RESID 3 (M): H 8.340 8.340 7.808 0.532 RESID 4 (E): N 123.512 123.512 127.680 -4.168 RESID 4 (E): HA 4.538 4.538 4.554 -0.016 RESID 4 (E): C 174.592 174.592 174.674 -0.082 RESID 4 (E): CA 54.554 54.554 54.355 0.199 RESID 4 (E): CB 29.646 29.646 29.723 -0.077 RESID 4 (E): H 8.424 8.424 8.420 0.004 RESID 5 (P): HA 4.402 4.402 4.351 0.051 RESID 5 (P): C 176.669 176.669 175.981 0.688 RESID 5 (P): CA 63.491 63.491 63.083 0.408 RESID 5 (P): CB 32.002 32.002 31.785 0.217 RESID 6 (C): N 119.970 119.970 126.088 -6.118 RESID 6 (C): HA 4.522 4.522 4.553 -0.031 RESID 6 (C): C 175.020 175.020 174.790 0.230 RESID 6 (C): CA 58.662 58.662 57.616 1.046 RESID 6 (C): CB 27.638 27.638 27.254 0.384 RESID 6 (C): H 8.539 8.539 8.516 0.023 RESID 7 (L): N 125.146 125.146 125.888 -0.742 RESID 7 (L): HA 4.433 4.433 4.057 0.376 RESID 7 (L): C 178.244 178.244 176.535 1.709 RESID 7 (L): CA 55.361 55.361 57.443 -2.082 RESID 7 (L): CB 42.687 42.687 40.352 2.335 RESID 7 (L): H 8.649 8.649 9.043 -0.394 RESID 8 (T): N 116.760 116.760 116.024 0.736 RESID 8 (T): HA 3.966 3.966 3.890 0.076 RESID 8 (T): C 175.108 175.108 175.959 -0.851 RESID 8 (T): CA 64.244 64.244 64.811 -0.567 RESID 8 (T): CB 69.071 69.071 69.005 0.066 RESID 8 (T): H 8.124 8.124 7.908 0.216 RESID 9 (G): N 113.810 113.810 115.454 -1.644 RESID 9 (G): C 174.510 174.510 174.730 -0.220 RESID 9 (G): CA 45.012 45.012 44.952 0.061 RESID 9 (G): H 9.095 9.095 8.940 0.155 RESID 10 (T): N 116.938 116.938 120.542 -3.604 RESID 10 (T): HA 4.179 4.179 4.313 -0.134 RESID 10 (T): C 173.450 173.450 173.592 -0.142 RESID 10 (T): CA 64.192 64.192 63.489 0.703 RESID 10 (T): CB 70.093 70.093 69.494 0.599 RESID 10 (T): H 8.002 8.002 7.712 0.290 RESID 11 (K): N 127.263 127.263 127.922 -0.659 RESID 11 (K): HA 4.826 4.826 4.749 0.077 RESID 11 (K): C 176.157 176.157 175.938 0.219 RESID 11 (K): CA 56.741 56.741 55.596 1.145 RESID 11 (K): CB 32.555 32.555 33.509 -0.954 RESID 11 (K): H 8.514 8.514 8.451 0.063 RESID 12 (V): N 116.892 116.892 115.810 1.082 RESID 12 (V): HA 4.590 4.590 4.381 0.209 RESID 12 (V): C 174.476 174.476 174.235 0.241 RESID 12 (V): CA 59.212 59.212 58.925 0.287 RESID 12 (V): CB 35.544 35.544 34.755 0.789 RESID 12 (V): H 8.738 8.738 8.700 0.038 RESID 13 (K): N 118.427 118.427 121.018 -2.591 RESID 13 (K): HA 5.123 5.123 4.940 0.183 RESID 13 (K): C 174.853 174.853 175.101 -0.248 RESID 13 (K): CA 54.983 54.983 54.211 0.773 RESID 13 (K): CB 35.787 35.787 34.818 0.969 RESID 13 (K): H 7.677 7.677 8.016 -0.339 RESID 14 (V): N 120.913 120.913 123.620 -2.707 RESID 14 (V): HA 4.826 4.826 5.128 -0.302 RESID 14 (V): C 175.645 175.645 174.383 1.262 RESID 14 (V): CA 60.391 60.391 60.176 0.215 RESID 14 (V): CB 36.027 36.027 35.698 0.329 RESID 14 (V): H 9.178 9.178 9.138 0.040 RESID 15 (K): N 125.862 125.862 127.228 -1.366 RESID 15 (K): HA 4.582 4.582 5.126 -0.544 RESID 15 (K): C 175.430 175.430 174.078 1.352 RESID 15 (K): CA 56.691 56.691 55.533 1.158 RESID 15 (K): CB 33.764 33.764 34.931 -1.167 RESID 15 (K): H 9.010 9.010 9.086 -0.076 RESID 16 (Y): N 127.499 127.499 126.320 1.179 RESID 16 (Y): HA 4.638 4.638 4.802 -0.164 RESID 16 (Y): C 175.096 175.096 173.390 1.706 RESID 16 (Y): CA 58.348 58.348 57.246 1.102 RESID 16 (Y): CB 42.493 42.493 41.792 0.701 RESID 16 (Y): H 9.305 9.305 9.090 0.215 RESID 17 (G): N 115.501 115.501 113.418 2.083 RESID 17 (G): C 173.380 173.380 172.020 1.360 RESID 17 (G): CA 44.216 44.216 45.397 -1.181 RESID 17 (G): H 8.383 8.383 7.846 0.537 RESID 18 (R): N 117.847 117.847 118.930 -1.083 RESID 18 (R): HA 4.605 4.605 4.680 -0.075 RESID 18 (R): C 175.941 175.941 176.898 -0.957 RESID 18 (R): CA 55.340 55.340 54.444 0.896 RESID 18 (R): CB 33.186 33.186 31.221 1.964 RESID 18 (R): H 8.305 8.305 8.572 -0.267 RESID 19 (G): N 110.572 110.572 115.828 -5.256 RESID 19 (G): C 176.227 176.227 175.656 0.571 RESID 19 (G): CA 45.890 45.890 46.967 -1.077 RESID 19 (G): H 8.857 8.857 9.015 -0.158 RESID 20 (K): HA 4.184 4.184 4.200 -0.016 RESID 20 (K): C 177.694 177.694 177.341 0.353 RESID 20 (K): CA 58.379 58.379 57.738 0.641 RESID 20 (K): CB 32.493 32.493 32.762 -0.269 RESID 20 (K): H 6.723 6.723 8.355 -1.632 RESID 21 (T): N 108.329 108.329 108.460 -0.131 RESID 21 (T): HA 4.437 4.437 4.284 0.153 RESID 21 (T): C 173.999 173.999 174.657 -0.658 RESID 21 (T): CA 60.895 60.895 61.576 -0.681 RESID 21 (T): CB 68.907 68.907 69.271 -0.364 RESID 21 (T): H 7.839 7.839 7.736 0.103 RESID 22 (Q): N 123.126 123.126 122.168 0.958 RESID 22 (Q): HA 4.430 4.430 4.396 0.034 RESID 22 (Q): C 175.190 175.190 175.032 0.158 RESID 22 (Q): CA 56.795 56.795 55.754 1.041 RESID 22 (Q): CB 31.031 31.031 28.766 2.265 RESID 22 (Q): H 7.503 7.503 7.415 0.088 RESID 23 (K): N 126.763 126.763 125.787 0.976 RESID 23 (K): HA 4.537 4.537 4.471 0.066 RESID 23 (K): C 174.087 174.087 174.493 -0.406 RESID 23 (K): CA 54.444 54.444 53.682 0.762 RESID 23 (K): CB 36.495 36.495 34.817 1.678 RESID 23 (K): H 8.937 8.937 8.075 0.862 RESID 24 (I): N 120.287 120.287 119.674 0.613 RESID 24 (I): HA 4.750 4.750 4.860 -0.110 RESID 24 (I): C 175.772 175.772 175.746 0.026 RESID 24 (I): CA 59.920 59.920 59.649 0.271 RESID 24 (I): CB 39.254 39.254 39.863 -0.609 RESID 24 (I): H 7.980 7.980 8.178 -0.198 RESID 25 (Y): N 126.020 126.020 122.993 3.027 RESID 25 (Y): HA 5.071 5.071 4.662 0.409 RESID 25 (Y): C 175.859 175.859 174.170 1.689 RESID 25 (Y): CA 55.860 55.860 55.785 0.075 RESID 25 (Y): CB 42.467 42.467 42.300 0.167 RESID 25 (Y): H 8.885 8.885 9.139 -0.254 RESID 26 (E): N 121.186 121.186 120.344 0.842 RESID 26 (E): HA 4.642 4.642 5.090 -0.448 RESID 26 (E): C 176.001 176.001 175.094 0.907 RESID 26 (E): CA 57.128 57.128 55.586 1.542 RESID 26 (E): CB 30.723 30.723 31.978 -1.255 RESID 26 (E): H 8.915 8.915 8.815 0.100 RESID 27 (A): N 125.281 125.281 128.086 -2.805 RESID 27 (A): HA 4.970 4.970 5.216 -0.246 RESID 27 (A): C 175.178 175.178 175.634 -0.456 RESID 27 (A): CA 51.315 51.315 50.119 1.196 RESID 27 (A): CB 24.655 24.655 22.931 1.724 RESID 27 (A): H 8.834 8.834 9.214 -0.380 RESID 28 (S): N 112.133 112.133 113.390 -1.257 RESID 28 (S): HA 5.328 5.328 5.220 0.108 RESID 28 (S): C 174.404 174.404 173.713 0.691 RESID 28 (S): CA 56.133 56.133 56.416 -0.283 RESID 28 (S): CB 66.075 66.075 65.740 0.335 RESID 28 (S): H 8.529 8.529 8.642 -0.113 RESID 29 (I): N 122.044 122.044 125.463 -3.419 RESID 29 (I): HA 4.142 4.142 3.869 0.273 RESID 29 (I): C 176.473 176.473 176.034 0.439 RESID 29 (I): CA 61.561 61.561 61.228 0.333 RESID 29 (I): CB 38.024 38.024 36.528 1.496 RESID 29 (I): H 8.431 8.431 9.057 -0.626 RESID 30 (K): N 128.795 128.795 128.993 -0.198 RESID 30 (K): HA 4.410 4.410 4.528 -0.118 RESID 30 (K): C 176.559 176.559 176.048 0.511 RESID 30 (K): CA 57.009 57.009 55.391 1.618 RESID 30 (K): CB 33.881 33.881 35.391 -1.510 RESID 30 (K): H 9.687 9.687 9.025 0.662 RESID 31 (S): N 111.044 111.044 113.052 -2.008 RESID 31 (S): HA 4.671 4.671 4.565 0.106 RESID 31 (S): C 172.457 172.457 171.796 0.661 RESID 31 (S): CA 57.353 57.353 57.691 -0.338 RESID 31 (S): CB 64.824 64.824 63.759 1.065 RESID 31 (S): H 7.537 7.537 8.239 -0.702 RESID 32 (T): N 113.911 113.911 116.578 -2.667 RESID 32 (T): HA 5.564 5.564 4.859 0.705 RESID 32 (T): C 173.003 173.003 173.078 -0.075 RESID 32 (T): CA 60.589 60.589 61.433 -0.844 RESID 32 (T): CB 72.217 72.217 71.425 0.792 RESID 32 (T): H 8.237 8.237 8.348 -0.111 RESID 33 (E): N 123.514 123.514 123.607 -0.093 RESID 33 (E): HA 4.628 4.628 4.698 -0.070 RESID 33 (E): C 173.487 173.487 174.731 -1.244 RESID 33 (E): CA 55.456 55.456 55.157 0.299 RESID 33 (E): CB 34.099 34.099 34.470 -0.371 RESID 33 (E): H 8.970 8.970 9.023 -0.053 RESID 34 (I): N 122.095 122.095 121.346 0.749 RESID 34 (I): HA 4.735 4.735 4.656 0.079 RESID 34 (I): C 175.620 175.620 175.216 0.404 RESID 34 (I): CA 60.047 60.047 60.185 -0.138 RESID 34 (I): CB 38.657 38.657 39.316 -0.659 RESID 34 (I): H 8.505 8.505 8.610 -0.105 RESID 35 (D): N 127.840 127.840 128.419 -0.579 RESID 35 (D): HA 4.773 4.773 4.730 0.043 RESID 35 (D): C 175.804 175.804 175.380 0.424 RESID 35 (D): CA 53.235 53.235 52.616 0.619 RESID 35 (D): CB 43.419 43.419 42.238 1.181 RESID 35 (D): H 8.948 8.948 9.100 -0.152 RESID 36 (D): N 127.315 127.315 126.754 0.561 RESID 36 (D): HA 4.263 4.263 4.289 -0.026 RESID 36 (D): C 175.993 175.993 176.725 -0.732 RESID 36 (D): CA 55.120 55.120 54.406 0.714 RESID 36 (D): CB 39.659 39.659 40.630 -0.971 RESID 36 (D): H 9.065 9.065 8.997 0.068 RESID 37 (G): N 103.112 103.112 108.071 -4.959 RESID 37 (G): C 173.541 173.541 173.417 0.124 RESID 37 (G): CA 45.471 45.471 45.339 0.132 RESID 37 (G): H 8.045 8.045 8.522 -0.477 RESID 38 (E): N 121.172 121.172 119.692 1.480 RESID 38 (E): HA 4.651 4.651 4.587 0.064 RESID 38 (E): C 174.246 174.246 174.982 -0.736 RESID 38 (E): CA 54.719 54.719 54.834 -0.115 RESID 38 (E): CB 32.205 32.205 31.782 0.423 RESID 38 (E): H 7.769 7.769 7.372 0.397 RESID 39 (V): N 123.983 123.983 123.861 0.122 RESID 39 (V): HA 4.210 4.210 4.603 -0.393 RESID 39 (V): C 174.546 174.546 174.188 0.358 RESID 39 (V): CA 63.041 63.041 61.295 1.746 RESID 39 (V): CB 32.269 32.269 32.598 -0.329 RESID 39 (V): H 8.455 8.455 8.731 -0.276 RESID 40 (L): N 127.105 127.105 129.307 -2.202 RESID 40 (L): HA 5.092 5.092 4.940 0.152 RESID 40 (L): C 175.819 175.819 175.279 0.540 RESID 40 (L): CA 53.253 53.253 54.103 -0.850 RESID 40 (L): CB 46.490 46.490 45.325 1.165 RESID 40 (L): H 8.947 8.947 9.190 -0.243 RESID 41 (Y): N 119.021 119.021 118.512 0.509 RESID 41 (Y): HA 5.107 5.107 4.784 0.323 RESID 41 (Y): C 173.968 173.968 174.183 -0.215 RESID 41 (Y): CA 56.856 56.856 57.013 -0.157 RESID 41 (Y): CB 41.142 41.142 41.553 -0.411 RESID 41 (Y): H 9.337 9.337 9.533 -0.196 RESID 42 (L): N 128.770 128.770 125.047 3.723 RESID 42 (L): HA 3.973 3.973 4.225 -0.252 RESID 42 (L): C 175.491 175.491 174.648 0.843 RESID 42 (L): CA 53.367 53.367 53.123 0.244 RESID 42 (L): CB 39.696 39.696 42.736 -3.041 RESID 42 (L): H 8.304 8.304 8.712 -0.408 RESID 43 (V): N 121.269 121.269 122.687 -1.418 RESID 43 (V): HA 4.980 4.980 5.081 -0.101 RESID 43 (V): C 173.257 173.257 173.753 -0.496 RESID 43 (V): CA 58.311 58.311 58.787 -0.476 RESID 43 (V): CB 34.054 34.054 35.026 -0.972 RESID 43 (V): H 8.847 8.847 8.831 0.016 RESID 44 (H): N 118.126 118.126 119.437 -1.311 RESID 44 (H): C 174.272 174.272 174.440 -0.168 RESID 44 (H): CA 53.319 53.319 52.610 0.709 RESID 44 (H): CB 31.016 31.016 32.197 -1.181 RESID 44 (H): H 8.286 8.286 8.716 -0.430 RESID 45 (Y): N 127.711 127.711 121.493 6.218 RESID 45 (Y): HA 4.099 4.099 4.754 -0.655 RESID 45 (Y): C 175.343 175.343 176.172 -0.829 RESID 45 (Y): CA 58.240 58.240 57.386 0.854 RESID 45 (Y): CB 37.500 37.500 38.934 -1.434 RESID 45 (Y): H 8.013 8.013 8.349 -0.336 RESID 46 (Y): N 121.373 121.373 118.794 2.579 RESID 46 (Y): HA 4.214 4.214 4.811 -0.597 RESID 46 (Y): CA 58.945 58.945 56.993 1.952 RESID 46 (Y): CB 38.400 38.400 40.828 -2.428 RESID 46 (Y): H 7.842 7.842 7.945 -0.103 RESID 47 (G): CA 45.147 45.147 45.066 0.082 RESID 48 (W): N 121.413 121.413 124.760 -3.347 RESID 48 (W): CA 55.966 55.966 57.429 -1.463 RESID 48 (W): CB 30.399 30.399 30.268 0.131 RESID 48 (W): H 8.105 8.105 8.536 -0.431 RESID 50 (V): HA 4.174 4.174 4.572 -0.398 RESID 50 (V): CA 62.883 62.883 64.138 -1.256 RESID 50 (V): CB 32.224 32.224 32.832 -0.608 RESID 51 (R): HA 4.118 4.118 4.123 -0.005 RESID 51 (R): C 176.010 176.010 175.690 0.320 RESID 51 (R): CA 57.004 57.004 56.441 0.563 RESID 51 (R): CB 29.934 29.934 29.987 -0.053 RESID 52 (Y): N 119.263 119.263 121.794 -2.531 RESID 52 (Y): HA 4.636 4.636 4.425 0.211 RESID 52 (Y): CA 58.000 58.000 57.422 0.578 RESID 52 (Y): CB 38.804 38.804 37.890 0.914 RESID 52 (Y): H 7.860 7.860 7.692 0.168 RESID 53 (D): N 122.103 122.103 127.547 -5.444 RESID 53 (D): HA 4.977 4.977 4.912 0.065 RESID 53 (D): CA 55.272 55.272 53.455 1.817 RESID 53 (D): CB 40.304 40.304 42.528 -2.224 RESID 53 (D): H 8.014 8.014 7.734 0.280 RESID 54 (E): N 119.733 119.733 125.312 -5.579 RESID 54 (E): HA 4.773 4.773 4.506 0.267 RESID 54 (E): C 174.099 174.099 174.329 -0.230 RESID 54 (E): CA 54.878 54.878 54.211 0.667 RESID 54 (E): CB 34.131 34.131 33.675 0.456 RESID 54 (E): H 8.018 8.018 8.787 -0.769 RESID 55 (W): N 124.675 124.675 121.440 3.235 RESID 55 (W): HA 5.244 5.244 5.617 -0.373 RESID 55 (W): C 177.088 177.088 175.731 1.357 RESID 55 (W): CA 56.389 56.389 56.377 0.012 RESID 55 (W): CB 29.413 29.413 30.684 -1.271 RESID 55 (W): H 8.760 8.760 8.464 0.296 RESID 56 (V): N 119.873 119.873 117.866 2.007 RESID 56 (V): HA 4.924 4.924 4.735 0.189 RESID 56 (V): C 174.866 174.866 173.964 0.902 RESID 56 (V): CA 58.968 58.968 58.897 0.071 RESID 56 (V): CB 35.861 35.861 35.404 0.457 RESID 56 (V): H 10.006 10.006 8.953 1.053 RESID 57 (K): N 120.466 120.466 124.464 -3.998 RESID 57 (K): HA 4.865 4.865 4.614 0.251 RESID 57 (K): C 178.120 178.120 177.735 0.385 RESID 57 (K): CA 56.441 56.441 55.716 0.725 RESID 57 (K): CB 34.184 34.184 34.224 -0.040 RESID 57 (K): H 8.361 8.361 8.454 -0.093 RESID 58 (A): N 120.318 120.318 124.771 -4.453 RESID 58 (A): HA 4.154 4.154 4.122 0.032 RESID 58 (A): C 179.508 179.508 179.264 0.244 RESID 58 (A): CA 55.689 55.689 55.645 0.044 RESID 58 (A): CB 19.474 19.474 18.850 0.624 RESID 58 (A): H 9.064 9.064 8.678 0.386 RESID 59 (D): N 113.824 113.824 116.437 -2.613 RESID 59 (D): HA 4.537 4.537 4.495 0.042 RESID 59 (D): C 177.499 177.499 177.211 0.288 RESID 59 (D): CA 55.653 55.653 55.994 -0.341 RESID 59 (D): CB 39.734 39.734 40.797 -1.062 RESID 59 (D): H 8.256 8.256 8.604 -0.348 RESID 60 (R): N 118.041 118.041 116.899 1.142 RESID 60 (R): HA 4.291 4.291 4.400 -0.109 RESID 60 (R): C 174.918 174.918 174.719 0.199 RESID 60 (R): CA 56.144 56.144 54.237 1.907 RESID 60 (R): CB 31.009 31.009 30.058 0.952 RESID 60 (R): H 7.931 7.931 8.073 -0.142 RESID 61 (I): N 118.787 118.787 120.411 -1.624 RESID 61 (I): HA 4.117 4.117 4.851 -0.734 RESID 61 (I): C 175.243 175.243 175.384 -0.141 RESID 61 (I): CA 60.413 60.413 59.899 0.514 RESID 61 (I): CB 38.428 38.428 41.150 -2.721 RESID 61 (I): H 7.463 7.463 7.251 0.212 RESID 62 (I): N 127.975 127.975 125.852 2.123 RESID 62 (I): HA 4.156 4.156 4.480 -0.324 RESID 62 (I): C 175.867 175.867 175.032 0.835 RESID 62 (I): CA 60.436 60.436 60.049 0.387 RESID 62 (I): CB 38.319 38.319 38.922 -0.603 RESID 62 (I): H 8.773 8.773 8.948 -0.175 RESID 63 (W): N 131.233 131.233 129.291 1.942 RESID 63 (W): HA 4.562 4.562 4.903 -0.341 RESID 63 (W): C 174.859 174.859 174.620 0.239 RESID 63 (W): CA 55.542 55.542 55.835 -0.293 RESID 63 (W): CB 28.659 28.659 29.848 -1.188 RESID 63 (W): H 8.506 8.506 8.625 -0.119 RESID 64 (P): HA 4.549 4.549 4.450 0.099 RESID 64 (P): C 176.966 176.966 176.001 0.965 RESID 64 (P): CA 63.131 63.131 63.316 -0.185 RESID 64 (P): CB 32.025 32.025 31.910 0.115 RESID 65 (L): N 121.886 121.886 126.664 -4.778 RESID 65 (L): HA 4.333 4.333 4.430 -0.097 RESID 65 (L): C 177.243 177.243 175.906 1.337 RESID 65 (L): CA 55.492 55.492 54.703 0.789 RESID 65 (L): CB 42.370 42.370 43.029 -0.659 RESID 65 (L): H 8.426 8.426 8.171 0.255 RESID 66 (D): N 120.509 120.509 123.802 -3.293 RESID 66 (D): HA 4.578 4.578 4.333 0.245 RESID 66 (D): C 176.402 176.402 174.860 1.542 RESID 66 (D): CA 54.249 54.249 56.007 -1.758 RESID 66 (D): CB 41.156 41.156 41.069 0.087 RESID 66 (D): H 8.348 8.348 8.410 -0.062 RESID 67 (K): N 121.925 121.925 120.367 1.558 RESID 67 (K): HA 4.278 4.278 4.540 -0.262 RESID 67 (K): C 177.158 177.158 175.915 1.243 RESID 67 (K): CA 56.599 56.599 56.059 0.540 RESID 67 (K): CB 32.753 32.753 31.846 0.907 RESID 67 (K): H 8.327 8.327 8.291 0.036 RESID 68 (G): N 109.417 109.417 108.046 1.371 RESID 68 (G): C 174.413 174.413 173.968 0.445 RESID 68 (G): CA 45.623 45.623 45.049 0.574 RESID 68 (G): H 8.558 8.558 7.996 0.562 RESID 69 (L): N 120.937 120.937 122.783 -1.846 RESID 69 (L): HA 4.255 4.255 4.513 -0.258 RESID 69 (L): C 177.559 177.559 175.722 1.837 RESID 69 (L): CA 55.326 55.326 55.110 0.216 RESID 69 (L): CB 42.169 42.169 41.793 0.376 RESID 69 (L): H 7.972 7.972 7.863 0.109 RESID 70 (E): N 120.764 120.764 123.943 -3.179 RESID 70 (E): HA 4.126 4.126 4.549 -0.423 RESID 70 (E): C 176.435 176.435 175.076 1.359 RESID 70 (E): CA 57.150 57.150 55.743 1.407 RESID 70 (E): CB 29.859 29.859 32.587 -2.728 RESID 70 (E): H 8.443 8.443 8.574 -0.131 RESID 71 (H): N 119.554 119.554 123.600 -4.046 RESID 71 (H): HA 4.598 4.598 4.864 -0.266 RESID 71 (H): C 174.001 174.001 175.981 -1.980 RESID 71 (H): CA 56.078 56.078 56.112 -0.034 RESID 71 (H): CB 30.551 30.551 30.767 -0.216 RESID 71 (H): H 8.223 8.223 8.674 -0.451 RESID 72 (H): N 125.509 125.509 122.862 2.647 RESID 72 (H): HA 4.414 4.414 4.446 -0.032 RESID 72 (H): C 179.225 179.225 175.105 4.120 RESID 72 (H): CA 57.363 57.363 56.378 0.985 RESID 72 (H): CB 30.450 30.450 30.653 -0.203 RESID 72 (H): H 8.101 8.101 8.815 -0.714 RESID 73 (H): HA 4.544 4.544 4.414 0.130 RESID 73 (H): CA 56.078 56.078 56.739 -0.661 RESID 73 (H): CB 30.551 30.551 28.229 2.322 RESID 74 (H): N 120.202 120.202 122.309 -2.107 RESID 74 (H): HA 4.202 4.202 4.519 -0.317 RESID 74 (H): CA 56.035 56.035 55.819 0.216 RESID 74 (H): CB 30.232 30.232 30.070 0.162 RESID 74 (H): H 8.189 8.189 8.311 -0.122 RESID 75 (H): N 120.367 120.367 121.623 -1.256 RESID 75 (H): HA 4.423 4.423 4.879 -0.456 RESID 75 (H): CA 55.515 55.515 56.124 -0.609 RESID 75 (H): CB 33.268 33.268 30.241 3.027 RESID 75 (H): H 8.258 8.258 7.971 0.287 N HA C CA CB H RESID 3 (M): -2.392 -0.098 0.202 0.379 0.897 0.532 RESID 4 (E): -4.168 -0.016 -0.082 0.199 -0.077 0.004 RESID 5 (P): ----- 0.051 0.688 0.408 0.217 ----- RESID 6 (C): -6.118 -0.031 0.230 1.046 0.384 0.023 RESID 7 (L): -0.742 0.376 1.709 -2.082 2.335 -0.394 RESID 8 (T): 0.736 0.076 -0.851 -0.567 0.066 0.216 RESID 9 (G): -1.644 ----- -0.220 0.061 ----- 0.155 RESID 10 (T): -3.604 -0.134 -0.142 0.703 0.599 0.290 RESID 11 (K): -0.659 0.077 0.219 1.145 -0.954 0.063 RESID 12 (V): 1.082 0.209 0.241 0.287 0.789 0.038 RESID 13 (K): -2.591 0.183 -0.248 0.773 0.969 -0.339 RESID 14 (V): -2.707 -0.302 1.262 0.215 0.329 0.040 RESID 15 (K): -1.366 -0.544 1.352 1.158 -1.167 -0.076 RESID 16 (Y): 1.179 -0.164 1.706 1.102 0.701 0.215 RESID 17 (G): 2.083 ----- 1.360 -1.181 ----- 0.537 RESID 18 (R): -1.083 -0.075 -0.957 0.896 1.964 -0.267 RESID 19 (G): -5.256 ----- 0.571 -1.077 ----- -0.158 RESID 20 (K): ----- -0.016 0.353 0.641 -0.269 -1.632 RESID 21 (T): -0.131 0.153 -0.658 -0.681 -0.364 0.103 RESID 22 (Q): 0.958 0.034 0.158 1.041 2.265 0.088 RESID 23 (K): 0.976 0.066 -0.406 0.762 1.678 0.862 RESID 24 (I): 0.613 -0.110 0.026 0.271 -0.609 -0.198 RESID 25 (Y): 3.027 0.409 1.689 0.075 0.167 -0.254 RESID 26 (E): 0.842 -0.448 0.907 1.542 -1.255 0.100 RESID 27 (A): -2.805 -0.246 -0.456 1.196 1.724 -0.380 RESID 28 (S): -1.257 0.108 0.691 -0.283 0.335 -0.113 RESID 29 (I): -3.419 0.273 0.439 0.333 1.496 -0.626 RESID 30 (K): -0.198 -0.118 0.511 1.618 -1.510 0.662 RESID 31 (S): -2.008 0.106 0.661 -0.338 1.065 -0.702 RESID 32 (T): -2.667 0.705 -0.075 -0.844 0.792 -0.111 RESID 33 (E): -0.093 -0.070 -1.244 0.299 -0.371 -0.053 RESID 34 (I): 0.749 0.079 0.404 -0.138 -0.659 -0.105 RESID 35 (D): -0.579 0.043 0.424 0.619 1.181 -0.152 RESID 36 (D): 0.561 -0.026 -0.732 0.714 -0.971 0.068 RESID 37 (G): -4.959 ----- 0.124 0.132 ----- -0.477 RESID 38 (E): 1.480 0.064 -0.736 -0.115 0.423 0.397 RESID 39 (V): 0.122 -0.393 0.358 1.746 -0.329 -0.276 RESID 40 (L): -2.202 0.152 0.540 -0.850 1.165 -0.243 RESID 41 (Y): 0.509 0.323 -0.215 -0.157 -0.411 -0.196 RESID 42 (L): 3.723 -0.252 0.843 0.244 -3.041 -0.408 RESID 43 (V): -1.418 -0.101 -0.496 -0.476 -0.972 0.016 RESID 44 (H): -1.311 ----- -0.168 0.709 -1.181 -0.430 RESID 45 (Y): 6.218 -0.655 -0.829 0.854 -1.434 -0.336 RESID 46 (Y): 2.579 -0.597 ----- 1.952 -2.428 -0.103 RESID 47 (G): ----- ----- ----- 0.082 ----- ----- RESID 48 (W): -3.347 ----- ----- -1.463 0.131 -0.431 RESID 50 (V): ----- -0.398 ----- -1.256 -0.608 ----- RESID 51 (R): ----- -0.005 0.320 0.563 -0.053 ----- RESID 52 (Y): -2.531 0.211 ----- 0.578 0.914 0.168 RESID 53 (D): -5.444 0.065 ----- 1.817 -2.224 0.280 RESID 54 (E): -5.579 0.267 -0.230 0.667 0.456 -0.769 RESID 55 (W): 3.235 -0.373 1.357 0.012 -1.271 0.296 RESID 56 (V): 2.007 0.189 0.902 0.071 0.457 1.053 RESID 57 (K): -3.998 0.251 0.385 0.725 -0.040 -0.093 RESID 58 (A): -4.453 0.032 0.244 0.044 0.624 0.386 RESID 59 (D): -2.613 0.042 0.288 -0.341 -1.062 -0.348 RESID 60 (R): 1.142 -0.109 0.199 1.907 0.952 -0.142 RESID 61 (I): -1.624 -0.734 -0.141 0.514 -2.721 0.212 RESID 62 (I): 2.123 -0.324 0.835 0.387 -0.603 -0.175 RESID 63 (W): 1.942 -0.341 0.239 -0.293 -1.188 -0.119 RESID 64 (P): ----- 0.099 0.965 -0.185 0.115 ----- RESID 65 (L): -4.778 -0.097 1.337 0.789 -0.659 0.255 RESID 66 (D): -3.293 0.245 1.542 -1.758 0.087 -0.062 RESID 67 (K): 1.558 -0.262 1.243 0.540 0.907 0.036 RESID 68 (G): 1.371 ----- 0.445 0.574 ----- 0.562 RESID 69 (L): -1.846 -0.258 1.837 0.216 0.376 0.109 RESID 70 (E): -3.179 -0.423 1.359 1.407 -2.728 -0.131 RESID 71 (H): -4.046 -0.266 -1.980 -0.034 -0.216 -0.451 RESID 72 (H): 2.647 -0.032 4.120 0.985 -0.203 -0.714 RESID 73 (H): ----- 0.130 ----- -0.661 2.322 ----- RESID 74 (H): -2.107 -0.317 ----- 0.216 0.162 -0.122 RESID 75 (H): -1.256 -0.456 ----- -0.609 3.027 0.287 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 66 Average Difference: 0.970 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 76 Average Difference: 0.038 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 64 Average Difference: -0.377 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.877 ppm Count: 73 Average Difference: -0.279 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 67 Average Difference: -0.012 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 67 Average Difference: 0.052 +/- 0.404 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 121.061 0.478 RESID 2 (D): HA 4.555 4.555 5.381 -0.826 RESID 2 (D): C 176.030 176.030 175.006 1.024 RESID 2 (D): CA 54.553 54.553 53.083 1.470 RESID 2 (D): CB 41.304 41.304 42.988 -1.684 RESID 2 (D): H 8.515 8.515 8.610 -0.095 RESID 3 (M): N 120.469 120.469 118.768 1.701 RESID 3 (M): HA 4.472 4.472 4.708 -0.236 RESID 3 (M): C 176.040 176.040 174.024 2.016 RESID 3 (M): CA 55.373 55.373 54.925 0.448 RESID 3 (M): CB 33.196 33.196 35.669 -2.473 RESID 3 (M): H 8.340 8.340 8.444 -0.104 RESID 4 (E): N 123.512 123.512 123.565 -0.053 RESID 4 (E): HA 4.538 4.538 4.460 0.078 RESID 4 (E): C 174.592 174.592 174.725 -0.133 RESID 4 (E): CA 54.554 54.554 54.903 -0.349 RESID 4 (E): CB 29.646 29.646 29.578 0.068 RESID 4 (E): H 8.424 8.424 8.403 0.021 RESID 5 (P): HA 4.402 4.402 4.422 -0.020 RESID 5 (P): C 176.669 176.669 175.909 0.760 RESID 5 (P): CA 63.491 63.491 62.907 0.584 RESID 5 (P): CB 32.002 32.002 31.091 0.911 RESID 6 (C): N 119.970 119.970 121.930 -1.960 RESID 6 (C): HA 4.522 4.522 4.545 -0.023 RESID 6 (C): C 175.020 175.020 176.033 -1.013 RESID 6 (C): CA 58.662 58.662 58.867 -0.205 RESID 6 (C): CB 27.638 27.638 29.686 -2.048 RESID 6 (C): H 8.539 8.539 8.212 0.327 RESID 7 (L): N 125.146 125.146 122.797 2.349 RESID 7 (L): HA 4.433 4.433 4.731 -0.298 RESID 7 (L): C 178.244 178.244 177.316 0.928 RESID 7 (L): CA 55.361 55.361 55.985 -0.624 RESID 7 (L): CB 42.687 42.687 41.793 0.894 RESID 7 (L): H 8.649 8.649 8.580 0.069 RESID 8 (T): N 116.760 116.760 111.169 5.591 RESID 8 (T): HA 3.966 3.966 4.329 -0.363 RESID 8 (T): C 175.108 175.108 175.503 -0.395 RESID 8 (T): CA 64.244 64.244 62.556 1.688 RESID 8 (T): CB 69.071 69.071 69.294 -0.223 RESID 8 (T): H 8.124 8.124 7.603 0.521 RESID 9 (G): N 113.810 113.810 114.382 -0.572 RESID 9 (G): C 174.510 174.510 174.963 -0.453 RESID 9 (G): CA 45.012 45.012 44.871 0.141 RESID 9 (G): H 9.095 9.095 8.877 0.218 RESID 10 (T): N 116.938 116.938 119.043 -2.105 RESID 10 (T): HA 4.179 4.179 4.148 0.031 RESID 10 (T): C 173.450 173.450 174.130 -0.680 RESID 10 (T): CA 64.192 64.192 63.553 0.639 RESID 10 (T): CB 70.093 70.093 69.327 0.766 RESID 10 (T): H 8.002 8.002 7.608 0.394 RESID 11 (K): N 127.263 127.263 128.417 -1.154 RESID 11 (K): HA 4.826 4.826 4.741 0.085 RESID 11 (K): C 176.157 176.157 176.122 0.035 RESID 11 (K): CA 56.741 56.741 56.049 0.692 RESID 11 (K): CB 32.555 32.555 32.478 0.076 RESID 11 (K): H 8.514 8.514 8.541 -0.027 RESID 12 (V): N 116.892 116.892 118.618 -1.726 RESID 12 (V): HA 4.590 4.590 4.401 0.189 RESID 12 (V): C 174.476 174.476 174.349 0.127 RESID 12 (V): CA 59.212 59.212 59.125 0.087 RESID 12 (V): CB 35.544 35.544 34.823 0.721 RESID 12 (V): H 8.738 8.738 8.904 -0.166 RESID 13 (K): N 118.427 118.427 120.421 -1.994 RESID 13 (K): HA 5.123 5.123 4.963 0.160 RESID 13 (K): C 174.853 174.853 174.984 -0.131 RESID 13 (K): CA 54.983 54.983 54.142 0.841 RESID 13 (K): CB 35.787 35.787 35.036 0.751 RESID 13 (K): H 7.677 7.677 8.010 -0.333 RESID 14 (V): N 120.913 120.913 123.733 -2.820 RESID 14 (V): HA 4.826 4.826 4.704 0.122 RESID 14 (V): C 175.645 175.645 174.528 1.117 RESID 14 (V): CA 60.391 60.391 60.402 -0.011 RESID 14 (V): CB 36.027 36.027 35.370 0.657 RESID 14 (V): H 9.178 9.178 9.272 -0.094 RESID 15 (K): N 125.862 125.862 126.812 -0.950 RESID 15 (K): HA 4.582 4.582 4.664 -0.082 RESID 15 (K): C 175.430 175.430 174.730 0.700 RESID 15 (K): CA 56.691 56.691 55.427 1.264 RESID 15 (K): CB 33.764 33.764 33.189 0.575 RESID 15 (K): H 9.010 9.010 8.928 0.082 RESID 16 (Y): N 127.499 127.499 126.237 1.262 RESID 16 (Y): HA 4.638 4.638 4.662 -0.024 RESID 16 (Y): C 175.096 175.096 173.733 1.363 RESID 16 (Y): CA 58.348 58.348 57.063 1.285 RESID 16 (Y): CB 42.493 42.493 41.504 0.989 RESID 16 (Y): H 9.305 9.305 8.967 0.338 RESID 17 (G): N 115.501 115.501 113.308 2.193 RESID 17 (G): C 173.380 173.380 171.364 2.016 RESID 17 (G): CA 44.216 44.216 45.231 -1.015 RESID 17 (G): H 8.383 8.383 7.732 0.651 RESID 18 (R): N 117.847 117.847 117.936 -0.089 RESID 18 (R): HA 4.605 4.605 4.789 -0.184 RESID 18 (R): C 175.941 175.941 176.820 -0.879 RESID 18 (R): CA 55.340 55.340 53.968 1.372 RESID 18 (R): CB 33.186 33.186 30.224 2.962 RESID 18 (R): H 8.305 8.305 8.493 -0.188 RESID 19 (G): N 110.572 110.572 115.206 -4.634 RESID 19 (G): C 176.227 176.227 175.567 0.660 RESID 19 (G): CA 45.890 45.890 46.908 -1.018 RESID 19 (G): H 8.857 8.857 8.901 -0.044 RESID 20 (K): HA 4.184 4.184 4.164 0.020 RESID 20 (K): C 177.694 177.694 177.176 0.518 RESID 20 (K): CA 58.379 58.379 57.973 0.406 RESID 20 (K): CB 32.493 32.493 32.207 0.286 RESID 20 (K): H 6.723 6.723 8.403 -1.680 RESID 21 (T): N 108.329 108.329 114.888 -6.559 RESID 21 (T): HA 4.437 4.437 4.312 0.125 RESID 21 (T): C 173.999 173.999 173.753 0.246 RESID 21 (T): CA 60.895 60.895 62.936 -2.041 RESID 21 (T): CB 68.907 68.907 68.957 -0.050 RESID 21 (T): H 7.839 7.839 7.822 0.017 RESID 22 (Q): N 123.126 123.126 121.624 1.502 RESID 22 (Q): HA 4.430 4.430 4.062 0.368 RESID 22 (Q): C 175.190 175.190 174.807 0.383 RESID 22 (Q): CA 56.795 56.795 55.687 1.108 RESID 22 (Q): CB 31.031 31.031 28.792 2.239 RESID 22 (Q): H 7.503 7.503 7.302 0.201 RESID 23 (K): N 126.763 126.763 123.893 2.870 RESID 23 (K): HA 4.537 4.537 4.485 0.052 RESID 23 (K): C 174.087 174.087 174.234 -0.147 RESID 23 (K): CA 54.444 54.444 53.993 0.451 RESID 23 (K): CB 36.495 36.495 35.198 1.297 RESID 23 (K): H 8.937 8.937 7.861 1.076 RESID 24 (I): N 120.287 120.287 119.839 0.448 RESID 24 (I): HA 4.750 4.750 4.613 0.137 RESID 24 (I): C 175.772 175.772 175.031 0.741 RESID 24 (I): CA 59.920 59.920 59.967 -0.047 RESID 24 (I): CB 39.254 39.254 39.191 0.063 RESID 24 (I): H 7.980 7.980 8.160 -0.180 RESID 25 (Y): N 126.020 126.020 127.177 -1.157 RESID 25 (Y): HA 5.071 5.071 4.787 0.284 RESID 25 (Y): C 175.859 175.859 175.037 0.822 RESID 25 (Y): CA 55.860 55.860 55.583 0.277 RESID 25 (Y): CB 42.467 42.467 41.817 0.650 RESID 25 (Y): H 8.885 8.885 9.152 -0.267 RESID 26 (E): N 121.186 121.186 119.432 1.754 RESID 26 (E): HA 4.642 4.642 5.072 -0.430 RESID 26 (E): C 176.001 176.001 175.573 0.428 RESID 26 (E): CA 57.128 57.128 55.595 1.533 RESID 26 (E): CB 30.723 30.723 31.475 -0.752 RESID 26 (E): H 8.915 8.915 8.810 0.105 RESID 27 (A): N 125.281 125.281 127.900 -2.619 RESID 27 (A): HA 4.970 4.970 4.910 0.060 RESID 27 (A): C 175.178 175.178 175.268 -0.090 RESID 27 (A): CA 51.315 51.315 50.843 0.472 RESID 27 (A): CB 24.655 24.655 22.729 1.926 RESID 27 (A): H 8.834 8.834 9.265 -0.431 RESID 28 (S): N 112.133 112.133 112.894 -0.761 RESID 28 (S): HA 5.328 5.328 5.604 -0.276 RESID 28 (S): C 174.404 174.404 173.991 0.413 RESID 28 (S): CA 56.133 56.133 55.831 0.301 RESID 28 (S): CB 66.075 66.075 66.274 -0.199 RESID 28 (S): H 8.529 8.529 8.828 -0.299 RESID 29 (I): N 122.044 122.044 123.302 -1.258 RESID 29 (I): HA 4.142 4.142 4.111 0.031 RESID 29 (I): C 176.473 176.473 176.003 0.470 RESID 29 (I): CA 61.561 61.561 60.133 1.428 RESID 29 (I): CB 38.024 38.024 36.714 1.310 RESID 29 (I): H 8.431 8.431 8.729 -0.298 RESID 30 (K): N 128.795 128.795 129.679 -0.884 RESID 30 (K): HA 4.410 4.410 4.375 0.035 RESID 30 (K): C 176.559 176.559 175.707 0.852 RESID 30 (K): CA 57.009 57.009 56.448 0.561 RESID 30 (K): CB 33.881 33.881 34.008 -0.127 RESID 30 (K): H 9.687 9.687 8.994 0.693 RESID 31 (S): N 111.044 111.044 112.469 -1.425 RESID 31 (S): HA 4.671 4.671 4.765 -0.094 RESID 31 (S): C 172.457 172.457 172.077 0.380 RESID 31 (S): CA 57.353 57.353 57.893 -0.540 RESID 31 (S): CB 64.824 64.824 66.608 -1.784 RESID 31 (S): H 7.537 7.537 7.812 -0.275 RESID 32 (T): N 113.911 113.911 115.655 -1.744 RESID 32 (T): HA 5.564 5.564 5.055 0.509 RESID 32 (T): C 173.003 173.003 172.822 0.181 RESID 32 (T): CA 60.589 60.589 61.122 -0.533 RESID 32 (T): CB 72.217 72.217 71.628 0.589 RESID 32 (T): H 8.237 8.237 8.251 -0.014 RESID 33 (E): N 123.514 123.514 122.287 1.227 RESID 33 (E): HA 4.628 4.628 4.704 -0.076 RESID 33 (E): C 173.487 173.487 174.411 -0.924 RESID 33 (E): CA 55.456 55.456 54.896 0.560 RESID 33 (E): CB 34.099 34.099 32.896 1.203 RESID 33 (E): H 8.970 8.970 9.161 -0.191 RESID 34 (I): N 122.095 122.095 121.054 1.041 RESID 34 (I): HA 4.735 4.735 4.831 -0.096 RESID 34 (I): C 175.620 175.620 175.200 0.420 RESID 34 (I): CA 60.047 60.047 60.426 -0.379 RESID 34 (I): CB 38.657 38.657 39.566 -0.909 RESID 34 (I): H 8.505 8.505 8.582 -0.077 RESID 35 (D): N 127.840 127.840 129.169 -1.329 RESID 35 (D): HA 4.773 4.773 4.725 0.048 RESID 35 (D): C 175.804 175.804 175.475 0.329 RESID 35 (D): CA 53.235 53.235 53.236 -0.000 RESID 35 (D): CB 43.419 43.419 42.325 1.093 RESID 35 (D): H 8.948 8.948 9.055 -0.107 RESID 36 (D): N 127.315 127.315 126.910 0.405 RESID 36 (D): HA 4.263 4.263 4.335 -0.072 RESID 36 (D): C 175.993 175.993 176.784 -0.791 RESID 36 (D): CA 55.120 55.120 54.513 0.607 RESID 36 (D): CB 39.659 39.659 40.620 -0.961 RESID 36 (D): H 9.065 9.065 8.994 0.071 RESID 37 (G): N 103.112 103.112 108.227 -5.115 RESID 37 (G): C 173.541 173.541 173.386 0.155 RESID 37 (G): CA 45.471 45.471 45.362 0.109 RESID 37 (G): H 8.045 8.045 8.527 -0.482 RESID 38 (E): N 121.172 121.172 119.738 1.434 RESID 38 (E): HA 4.651 4.651 4.596 0.055 RESID 38 (E): C 174.246 174.246 175.010 -0.764 RESID 38 (E): CA 54.719 54.719 54.789 -0.070 RESID 38 (E): CB 32.205 32.205 31.709 0.497 RESID 38 (E): H 7.769 7.769 7.386 0.383 RESID 39 (V): N 123.983 123.983 124.810 -0.827 RESID 39 (V): HA 4.210 4.210 4.704 -0.494 RESID 39 (V): C 174.546 174.546 174.241 0.305 RESID 39 (V): CA 63.041 63.041 61.106 1.935 RESID 39 (V): CB 32.269 32.269 32.551 -0.282 RESID 39 (V): H 8.455 8.455 8.797 -0.342 RESID 40 (L): N 127.105 127.105 129.067 -1.962 RESID 40 (L): HA 5.092 5.092 5.136 -0.044 RESID 40 (L): C 175.819 175.819 175.695 0.124 RESID 40 (L): CA 53.253 53.253 53.633 -0.380 RESID 40 (L): CB 46.490 46.490 44.079 2.411 RESID 40 (L): H 8.947 8.947 9.205 -0.258 RESID 41 (Y): N 119.021 119.021 120.955 -1.934 RESID 41 (Y): HA 5.107 5.107 4.960 0.147 RESID 41 (Y): C 173.968 173.968 174.457 -0.489 RESID 41 (Y): CA 56.856 56.856 57.250 -0.394 RESID 41 (Y): CB 41.142 41.142 41.383 -0.241 RESID 41 (Y): H 9.337 9.337 9.616 -0.279 RESID 42 (L): N 128.770 128.770 125.055 3.715 RESID 42 (L): HA 3.973 3.973 4.698 -0.725 RESID 42 (L): C 175.491 175.491 174.847 0.644 RESID 42 (L): CA 53.367 53.367 52.829 0.538 RESID 42 (L): CB 39.696 39.696 44.064 -4.368 RESID 42 (L): H 8.304 8.304 8.883 -0.579 RESID 43 (V): N 121.269 121.269 122.512 -1.243 RESID 43 (V): HA 4.980 4.980 4.977 0.003 RESID 43 (V): C 173.257 173.257 173.454 -0.197 RESID 43 (V): CA 58.311 58.311 58.950 -0.639 RESID 43 (V): CB 34.054 34.054 34.503 -0.449 RESID 43 (V): H 8.847 8.847 9.014 -0.167 RESID 44 (H): N 118.126 118.126 125.544 -7.418 RESID 44 (H): C 174.272 174.272 173.768 0.504 RESID 44 (H): CA 53.319 53.319 53.419 -0.100 RESID 44 (H): CB 31.016 31.016 32.353 -1.337 RESID 44 (H): H 8.286 8.286 9.003 -0.717 RESID 45 (Y): N 127.711 127.711 127.409 0.302 RESID 45 (Y): HA 4.099 4.099 4.174 -0.075 RESID 45 (Y): C 175.343 175.343 175.934 -0.591 RESID 45 (Y): CA 58.240 58.240 58.224 0.016 RESID 45 (Y): CB 37.500 37.500 37.454 0.046 RESID 45 (Y): H 8.013 8.013 8.265 -0.252 RESID 46 (Y): N 121.373 121.373 119.854 1.519 RESID 46 (Y): HA 4.214 4.214 4.517 -0.303 RESID 46 (Y): CA 58.945 58.945 58.018 0.927 RESID 46 (Y): CB 38.400 38.400 38.037 0.363 RESID 46 (Y): H 7.842 7.842 8.348 -0.506 RESID 47 (G): CA 45.147 45.147 45.606 -0.459 RESID 48 (W): N 121.413 121.413 119.294 2.119 RESID 48 (W): CA 55.966 55.966 56.371 -0.405 RESID 48 (W): CB 30.399 30.399 31.158 -0.759 RESID 48 (W): H 8.105 8.105 7.575 0.530 RESID 50 (V): HA 4.174 4.174 4.001 0.173 RESID 50 (V): CA 62.883 62.883 64.674 -1.791 RESID 50 (V): CB 32.224 32.224 32.043 0.181 RESID 51 (R): HA 4.118 4.118 4.354 -0.236 RESID 51 (R): C 176.010 176.010 176.606 -0.596 RESID 51 (R): CA 57.004 57.004 57.398 -0.394 RESID 51 (R): CB 29.934 29.934 30.652 -0.718 RESID 52 (Y): N 119.263 119.263 116.726 2.537 RESID 52 (Y): HA 4.636 4.636 4.800 -0.164 RESID 52 (Y): CA 58.000 58.000 58.697 -0.697 RESID 52 (Y): CB 38.804 38.804 40.781 -1.977 RESID 52 (Y): H 7.860 7.860 7.869 -0.009 RESID 53 (D): N 122.103 122.103 115.636 6.467 RESID 53 (D): HA 4.977 4.977 4.680 0.297 RESID 53 (D): CA 55.272 55.272 53.529 1.743 RESID 53 (D): CB 40.304 40.304 43.661 -3.357 RESID 53 (D): H 8.014 8.014 7.814 0.200 RESID 54 (E): N 119.733 119.733 119.809 -0.076 RESID 54 (E): HA 4.773 4.773 4.629 0.144 RESID 54 (E): C 174.099 174.099 174.703 -0.604 RESID 54 (E): CA 54.878 54.878 53.913 0.965 RESID 54 (E): CB 34.131 34.131 33.046 1.085 RESID 54 (E): H 8.018 8.018 8.505 -0.487 RESID 55 (W): N 124.675 124.675 123.174 1.501 RESID 55 (W): HA 5.244 5.244 5.705 -0.461 RESID 55 (W): C 177.088 177.088 176.100 0.988 RESID 55 (W): CA 56.389 56.389 55.995 0.395 RESID 55 (W): CB 29.413 29.413 30.729 -1.316 RESID 55 (W): H 8.760 8.760 8.537 0.223 RESID 56 (V): N 119.873 119.873 116.708 3.165 RESID 56 (V): HA 4.924 4.924 4.799 0.125 RESID 56 (V): C 174.866 174.866 173.926 0.940 RESID 56 (V): CA 58.968 58.968 58.805 0.163 RESID 56 (V): CB 35.861 35.861 35.772 0.089 RESID 56 (V): H 10.006 10.006 8.820 1.186 RESID 57 (K): N 120.466 120.466 122.515 -2.049 RESID 57 (K): HA 4.865 4.865 5.045 -0.180 RESID 57 (K): C 178.120 178.120 177.828 0.292 RESID 57 (K): CA 56.441 56.441 55.700 0.741 RESID 57 (K): CB 34.184 34.184 34.372 -0.188 RESID 57 (K): H 8.361 8.361 8.355 0.006 RESID 58 (A): N 120.318 120.318 124.254 -3.936 RESID 58 (A): HA 4.154 4.154 4.027 0.127 RESID 58 (A): C 179.508 179.508 178.749 0.759 RESID 58 (A): CA 55.689 55.689 55.340 0.349 RESID 58 (A): CB 19.474 19.474 18.845 0.629 RESID 58 (A): H 9.064 9.064 8.665 0.399 RESID 59 (D): N 113.824 113.824 114.083 -0.259 RESID 59 (D): HA 4.537 4.537 4.522 0.015 RESID 59 (D): C 177.499 177.499 176.073 1.426 RESID 59 (D): CA 55.653 55.653 54.424 1.229 RESID 59 (D): CB 39.734 39.734 40.180 -0.446 RESID 59 (D): H 8.256 8.256 8.580 -0.324 RESID 60 (R): N 118.041 118.041 118.269 -0.228 RESID 60 (R): HA 4.291 4.291 4.607 -0.316 RESID 60 (R): C 174.918 174.918 174.647 0.271 RESID 60 (R): CA 56.144 56.144 54.554 1.590 RESID 60 (R): CB 31.009 31.009 31.055 -0.046 RESID 60 (R): H 7.931 7.931 7.859 0.072 RESID 61 (I): N 118.787 118.787 118.824 -0.037 RESID 61 (I): HA 4.117 4.117 4.566 -0.449 RESID 61 (I): C 175.243 175.243 175.840 -0.597 RESID 61 (I): CA 60.413 60.413 58.003 2.410 RESID 61 (I): CB 38.428 38.428 39.255 -0.827 RESID 61 (I): H 7.463 7.463 7.265 0.198 RESID 62 (I): N 127.975 127.975 125.340 2.635 RESID 62 (I): HA 4.156 4.156 4.331 -0.175 RESID 62 (I): C 175.867 175.867 174.414 1.453 RESID 62 (I): CA 60.436 60.436 60.116 0.320 RESID 62 (I): CB 38.319 38.319 38.825 -0.506 RESID 62 (I): H 8.773 8.773 8.952 -0.179 RESID 63 (W): N 131.233 131.233 130.113 1.120 RESID 63 (W): HA 4.562 4.562 4.800 -0.238 RESID 63 (W): C 174.859 174.859 174.900 -0.041 RESID 63 (W): CA 55.542 55.542 55.712 -0.170 RESID 63 (W): CB 28.659 28.659 28.900 -0.241 RESID 63 (W): H 8.506 8.506 8.530 -0.024 RESID 64 (P): HA 4.549 4.549 4.280 0.269 RESID 64 (P): C 176.966 176.966 175.975 0.991 RESID 64 (P): CA 63.131 63.131 63.846 -0.715 RESID 64 (P): CB 32.025 32.025 31.953 0.073 RESID 65 (L): N 121.886 121.886 126.955 -5.069 RESID 65 (L): HA 4.333 4.333 4.374 -0.041 RESID 65 (L): C 177.243 177.243 175.713 1.530 RESID 65 (L): CA 55.492 55.492 54.743 0.749 RESID 65 (L): CB 42.370 42.370 42.814 -0.444 RESID 65 (L): H 8.426 8.426 7.816 0.610 RESID 66 (D): N 120.509 120.509 120.064 0.445 RESID 66 (D): HA 4.578 4.578 4.408 0.170 RESID 66 (D): C 176.402 176.402 174.778 1.624 RESID 66 (D): CA 54.249 54.249 55.213 -0.964 RESID 66 (D): CB 41.156 41.156 40.523 0.633 RESID 66 (D): H 8.348 8.348 8.415 -0.067 RESID 67 (K): N 121.925 121.925 119.006 2.919 RESID 67 (K): HA 4.278 4.278 4.564 -0.286 RESID 67 (K): C 177.158 177.158 176.706 0.452 RESID 67 (K): CA 56.599 56.599 55.471 1.129 RESID 67 (K): CB 32.753 32.753 33.333 -0.580 RESID 67 (K): H 8.327 8.327 7.926 0.401 RESID 68 (G): N 109.417 109.417 110.955 -1.538 RESID 68 (G): C 174.413 174.413 173.099 1.314 RESID 68 (G): CA 45.623 45.623 45.320 0.303 RESID 68 (G): H 8.558 8.558 8.822 -0.264 RESID 69 (L): N 120.937 120.937 115.820 5.117 RESID 69 (L): HA 4.255 4.255 4.318 -0.063 RESID 69 (L): C 177.559 177.559 174.740 2.819 RESID 69 (L): CA 55.326 55.326 54.373 0.953 RESID 69 (L): CB 42.169 42.169 44.812 -2.643 RESID 69 (L): H 7.972 7.972 7.347 0.625 RESID 70 (E): N 120.764 120.764 123.030 -2.266 RESID 70 (E): HA 4.126 4.126 4.258 -0.132 RESID 70 (E): C 176.435 176.435 176.732 -0.297 RESID 70 (E): CA 57.150 57.150 56.196 0.954 RESID 70 (E): CB 29.859 29.859 30.777 -0.918 RESID 70 (E): H 8.443 8.443 8.454 -0.011 RESID 71 (H): N 119.554 119.554 124.549 -4.995 RESID 71 (H): HA 4.598 4.598 4.745 -0.147 RESID 71 (H): C 174.001 174.001 174.709 -0.708 RESID 71 (H): CA 56.078 56.078 56.713 -0.635 RESID 71 (H): CB 30.551 30.551 28.166 2.385 RESID 71 (H): H 8.223 8.223 8.695 -0.472 RESID 72 (H): N 125.509 125.509 119.906 5.603 RESID 72 (H): HA 4.414 4.414 4.575 -0.161 RESID 72 (H): C 179.225 179.225 175.176 4.049 RESID 72 (H): CA 57.363 57.363 57.051 0.312 RESID 72 (H): CB 30.450 30.450 30.996 -0.546 RESID 72 (H): H 8.101 8.101 8.071 0.030 RESID 73 (H): HA 4.544 4.544 4.928 -0.384 RESID 73 (H): CA 56.078 56.078 55.654 0.424 RESID 73 (H): CB 30.551 30.551 31.335 -0.784 RESID 74 (H): N 120.202 120.202 121.213 -1.011 RESID 74 (H): HA 4.202 4.202 4.834 -0.632 RESID 74 (H): CA 56.035 56.035 55.881 0.154 RESID 74 (H): CB 30.232 30.232 31.158 -0.926 RESID 74 (H): H 8.189 8.189 8.767 -0.578 RESID 75 (H): N 120.367 120.367 120.241 0.126 RESID 75 (H): HA 4.423 4.423 4.732 -0.309 RESID 75 (H): CA 55.515 55.515 56.039 -0.524 RESID 75 (H): CB 33.268 33.268 31.369 1.899 RESID 75 (H): H 8.258 8.258 8.239 0.019 N HA C CA CB H RESID 3 (M): 1.701 -0.236 2.016 0.448 -2.473 -0.104 RESID 4 (E): -0.053 0.078 -0.133 -0.349 0.068 0.021 RESID 5 (P): ----- -0.020 0.760 0.584 0.911 ----- RESID 6 (C): -1.960 -0.023 -1.013 -0.205 -2.048 0.327 RESID 7 (L): 2.349 -0.298 0.928 -0.624 0.894 0.069 RESID 8 (T): 5.591 -0.363 -0.395 1.688 -0.223 0.521 RESID 9 (G): -0.572 ----- -0.453 0.141 ----- 0.218 RESID 10 (T): -2.105 0.031 -0.680 0.639 0.766 0.394 RESID 11 (K): -1.154 0.085 0.035 0.692 0.076 -0.027 RESID 12 (V): -1.726 0.189 0.127 0.087 0.721 -0.166 RESID 13 (K): -1.994 0.160 -0.131 0.841 0.751 -0.333 RESID 14 (V): -2.820 0.122 1.117 -0.011 0.657 -0.094 RESID 15 (K): -0.950 -0.082 0.700 1.264 0.575 0.082 RESID 16 (Y): 1.262 -0.024 1.363 1.285 0.989 0.338 RESID 17 (G): 2.193 ----- 2.016 -1.015 ----- 0.651 RESID 18 (R): -0.089 -0.184 -0.879 1.372 2.962 -0.188 RESID 19 (G): -4.634 ----- 0.660 -1.018 ----- -0.044 RESID 20 (K): ----- 0.020 0.518 0.406 0.286 -1.680 RESID 21 (T): -6.559 0.125 0.246 -2.041 -0.050 0.017 RESID 22 (Q): 1.502 0.368 0.383 1.108 2.239 0.201 RESID 23 (K): 2.870 0.052 -0.147 0.451 1.297 1.076 RESID 24 (I): 0.448 0.137 0.741 -0.047 0.063 -0.180 RESID 25 (Y): -1.157 0.284 0.822 0.277 0.650 -0.267 RESID 26 (E): 1.754 -0.430 0.428 1.533 -0.752 0.105 RESID 27 (A): -2.619 0.060 -0.090 0.472 1.926 -0.431 RESID 28 (S): -0.761 -0.276 0.413 0.301 -0.199 -0.299 RESID 29 (I): -1.258 0.031 0.470 1.428 1.310 -0.298 RESID 30 (K): -0.884 0.035 0.852 0.561 -0.127 0.693 RESID 31 (S): -1.425 -0.094 0.380 -0.540 -1.784 -0.275 RESID 32 (T): -1.744 0.509 0.181 -0.533 0.589 -0.014 RESID 33 (E): 1.227 -0.076 -0.924 0.560 1.203 -0.191 RESID 34 (I): 1.041 -0.096 0.420 -0.379 -0.909 -0.077 RESID 35 (D): -1.329 0.048 0.329 -0.000 1.093 -0.107 RESID 36 (D): 0.405 -0.072 -0.791 0.607 -0.961 0.071 RESID 37 (G): -5.115 ----- 0.155 0.109 ----- -0.482 RESID 38 (E): 1.434 0.055 -0.764 -0.070 0.497 0.383 RESID 39 (V): -0.827 -0.494 0.305 1.935 -0.282 -0.342 RESID 40 (L): -1.962 -0.044 0.124 -0.380 2.411 -0.258 RESID 41 (Y): -1.934 0.147 -0.489 -0.394 -0.241 -0.279 RESID 42 (L): 3.715 -0.725 0.644 0.538 -4.368 -0.579 RESID 43 (V): -1.243 0.003 -0.197 -0.639 -0.449 -0.167 RESID 44 (H): -7.418 ----- 0.504 -0.100 -1.337 -0.717 RESID 45 (Y): 0.302 -0.075 -0.591 0.016 0.046 -0.252 RESID 46 (Y): 1.519 -0.303 ----- 0.927 0.363 -0.506 RESID 47 (G): ----- ----- ----- -0.459 ----- ----- RESID 48 (W): 2.119 ----- ----- -0.405 -0.759 0.530 RESID 50 (V): ----- 0.173 ----- -1.791 0.181 ----- RESID 51 (R): ----- -0.236 -0.596 -0.394 -0.718 ----- RESID 52 (Y): 2.537 -0.164 ----- -0.697 -1.977 -0.009 RESID 53 (D): 6.467 0.297 ----- 1.743 -3.357 0.200 RESID 54 (E): -0.076 0.144 -0.604 0.965 1.085 -0.487 RESID 55 (W): 1.501 -0.461 0.988 0.395 -1.316 0.223 RESID 56 (V): 3.165 0.125 0.940 0.163 0.089 1.186 RESID 57 (K): -2.049 -0.180 0.292 0.741 -0.188 0.006 RESID 58 (A): -3.936 0.127 0.759 0.349 0.629 0.399 RESID 59 (D): -0.259 0.015 1.426 1.229 -0.446 -0.324 RESID 60 (R): -0.228 -0.316 0.271 1.590 -0.046 0.072 RESID 61 (I): -0.037 -0.449 -0.597 2.410 -0.827 0.198 RESID 62 (I): 2.635 -0.175 1.453 0.320 -0.506 -0.179 RESID 63 (W): 1.120 -0.238 -0.041 -0.170 -0.241 -0.024 RESID 64 (P): ----- 0.269 0.991 -0.715 0.073 ----- RESID 65 (L): -5.069 -0.041 1.530 0.749 -0.444 0.610 RESID 66 (D): 0.445 0.170 1.624 -0.964 0.633 -0.067 RESID 67 (K): 2.919 -0.286 0.452 1.129 -0.580 0.401 RESID 68 (G): -1.538 ----- 1.314 0.303 ----- -0.264 RESID 69 (L): 5.117 -0.063 2.819 0.953 -2.643 0.625 RESID 70 (E): -2.266 -0.132 -0.297 0.954 -0.918 -0.011 RESID 71 (H): -4.995 -0.147 -0.708 -0.635 2.385 -0.472 RESID 72 (H): 5.603 -0.161 4.049 0.312 -0.546 0.030 RESID 73 (H): ----- -0.384 ----- 0.424 -0.784 ----- RESID 74 (H): -1.011 -0.632 ----- 0.154 -0.926 -0.578 RESID 75 (H): 0.126 -0.309 ----- -0.524 1.899 0.019 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 66 Average Difference: 0.185 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 76 Average Difference: 0.035 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 64 Average Difference: -0.423 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 73 Average Difference: -0.295 +/- 0.847 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 67 Average Difference: 0.072 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 67 Average Difference: 0.018 +/- 0.429 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 121.376 0.163 RESID 2 (D): HA 4.555 4.555 4.841 -0.286 RESID 2 (D): C 176.030 176.030 174.416 1.614 RESID 2 (D): CA 54.553 54.553 53.676 0.877 RESID 2 (D): CB 41.304 41.304 42.548 -1.244 RESID 2 (D): H 8.515 8.515 8.376 0.139 RESID 3 (M): N 120.469 120.469 121.270 -0.801 RESID 3 (M): HA 4.472 4.472 4.448 0.024 RESID 3 (M): C 176.040 176.040 174.365 1.675 RESID 3 (M): CA 55.373 55.373 56.421 -1.048 RESID 3 (M): CB 33.196 33.196 32.736 0.460 RESID 3 (M): H 8.340 8.340 8.301 0.039 RESID 4 (E): N 123.512 123.512 123.925 -0.413 RESID 4 (E): HA 4.538 4.538 4.057 0.481 RESID 4 (E): C 174.592 174.592 174.688 -0.096 RESID 4 (E): CA 54.554 54.554 57.297 -2.743 RESID 4 (E): CB 29.646 29.646 27.490 2.156 RESID 4 (E): H 8.424 8.424 8.792 -0.368 RESID 5 (P): HA 4.402 4.402 4.486 -0.084 RESID 5 (P): C 176.669 176.669 176.839 -0.170 RESID 5 (P): CA 63.491 63.491 62.738 0.753 RESID 5 (P): CB 32.002 32.002 32.124 -0.122 RESID 6 (C): N 119.970 119.970 119.022 0.948 RESID 6 (C): HA 4.522 4.522 4.287 0.235 RESID 6 (C): C 175.020 175.020 175.319 -0.299 RESID 6 (C): CA 58.662 58.662 59.258 -0.596 RESID 6 (C): CB 27.638 27.638 28.592 -0.954 RESID 6 (C): H 8.539 8.539 8.197 0.342 RESID 7 (L): N 125.146 125.146 116.704 8.442 RESID 7 (L): HA 4.433 4.433 4.114 0.319 RESID 7 (L): C 178.244 178.244 175.956 2.288 RESID 7 (L): CA 55.361 55.361 56.142 -0.781 RESID 7 (L): CB 42.687 42.687 38.807 3.880 RESID 7 (L): H 8.649 8.649 8.405 0.244 RESID 8 (T): N 116.760 116.760 110.738 6.022 RESID 8 (T): HA 3.966 3.966 4.307 -0.341 RESID 8 (T): C 175.108 175.108 175.694 -0.586 RESID 8 (T): CA 64.244 64.244 62.861 1.383 RESID 8 (T): CB 69.071 69.071 70.182 -1.111 RESID 8 (T): H 8.124 8.124 7.500 0.624 RESID 9 (G): N 113.810 113.810 112.249 1.561 RESID 9 (G): C 174.510 174.510 174.846 -0.336 RESID 9 (G): CA 45.012 45.012 45.408 -0.396 RESID 9 (G): H 9.095 9.095 9.028 0.067 RESID 10 (T): N 116.938 116.938 119.398 -2.460 RESID 10 (T): HA 4.179 4.179 4.129 0.050 RESID 10 (T): C 173.450 173.450 173.996 -0.546 RESID 10 (T): CA 64.192 64.192 64.553 -0.361 RESID 10 (T): CB 70.093 70.093 69.268 0.825 RESID 10 (T): H 8.002 8.002 7.610 0.392 RESID 11 (K): N 127.263 127.263 127.698 -0.435 RESID 11 (K): HA 4.826 4.826 4.938 -0.112 RESID 11 (K): C 176.157 176.157 175.973 0.184 RESID 11 (K): CA 56.741 56.741 55.662 1.079 RESID 11 (K): CB 32.555 32.555 33.250 -0.695 RESID 11 (K): H 8.514 8.514 8.381 0.133 RESID 12 (V): N 116.892 116.892 119.789 -2.897 RESID 12 (V): HA 4.590 4.590 4.326 0.264 RESID 12 (V): C 174.476 174.476 174.368 0.108 RESID 12 (V): CA 59.212 59.212 59.173 0.039 RESID 12 (V): CB 35.544 35.544 34.872 0.672 RESID 12 (V): H 8.738 8.738 9.031 -0.293 RESID 13 (K): N 118.427 118.427 120.307 -1.880 RESID 13 (K): HA 5.123 5.123 4.844 0.279 RESID 13 (K): C 174.853 174.853 175.167 -0.314 RESID 13 (K): CA 54.983 54.983 54.569 0.415 RESID 13 (K): CB 35.787 35.787 34.404 1.383 RESID 13 (K): H 7.677 7.677 7.673 0.004 RESID 14 (V): N 120.913 120.913 123.971 -3.058 RESID 14 (V): HA 4.826 4.826 4.611 0.215 RESID 14 (V): C 175.645 175.645 173.749 1.896 RESID 14 (V): CA 60.391 60.391 60.831 -0.440 RESID 14 (V): CB 36.027 36.027 35.980 0.047 RESID 14 (V): H 9.178 9.178 9.257 -0.079 RESID 15 (K): N 125.862 125.862 126.635 -0.773 RESID 15 (K): HA 4.582 4.582 4.820 -0.238 RESID 15 (K): C 175.430 175.430 174.324 1.106 RESID 15 (K): CA 56.691 56.691 55.059 1.633 RESID 15 (K): CB 33.764 33.764 35.159 -1.395 RESID 15 (K): H 9.010 9.010 9.146 -0.136 RESID 16 (Y): N 127.499 127.499 127.999 -0.500 RESID 16 (Y): HA 4.638 4.638 4.763 -0.125 RESID 16 (Y): C 175.096 175.096 173.513 1.583 RESID 16 (Y): CA 58.348 58.348 56.887 1.461 RESID 16 (Y): CB 42.493 42.493 41.988 0.505 RESID 16 (Y): H 9.305 9.305 8.876 0.429 RESID 17 (G): N 115.501 115.501 112.843 2.658 RESID 17 (G): C 173.380 173.380 171.457 1.923 RESID 17 (G): CA 44.216 44.216 45.447 -1.231 RESID 17 (G): H 8.383 8.383 7.830 0.553 RESID 18 (R): N 117.847 117.847 118.569 -0.722 RESID 18 (R): HA 4.605 4.605 4.715 -0.110 RESID 18 (R): C 175.941 175.941 176.721 -0.780 RESID 18 (R): CA 55.340 55.340 54.756 0.584 RESID 18 (R): CB 33.186 33.186 31.311 1.875 RESID 18 (R): H 8.305 8.305 8.830 -0.525 RESID 19 (G): N 110.572 110.572 115.206 -4.634 RESID 19 (G): C 176.227 176.227 174.558 1.669 RESID 19 (G): CA 45.890 45.890 45.813 0.077 RESID 19 (G): H 8.857 8.857 8.645 0.212 RESID 20 (K): HA 4.184 4.184 4.219 -0.035 RESID 20 (K): C 177.694 177.694 177.494 0.200 RESID 20 (K): CA 58.379 58.379 57.203 1.176 RESID 20 (K): CB 32.493 32.493 32.687 -0.194 RESID 20 (K): H 6.723 6.723 8.514 -1.791 RESID 21 (T): N 108.329 108.329 119.425 -11.096 RESID 21 (T): HA 4.437 4.437 4.179 0.258 RESID 21 (T): C 173.999 173.999 172.574 1.425 RESID 21 (T): CA 60.895 60.895 63.132 -2.236 RESID 21 (T): CB 68.907 68.907 67.533 1.374 RESID 21 (T): H 7.839 7.839 7.776 0.063 RESID 22 (Q): N 123.126 123.126 126.029 -2.903 RESID 22 (Q): HA 4.430 4.430 4.861 -0.431 RESID 22 (Q): C 175.190 175.190 173.904 1.286 RESID 22 (Q): CA 56.795 56.795 54.697 2.098 RESID 22 (Q): CB 31.031 31.031 32.481 -1.450 RESID 22 (Q): H 7.503 7.503 8.275 -0.772 RESID 23 (K): N 126.763 126.763 122.339 4.424 RESID 23 (K): HA 4.537 4.537 4.484 0.053 RESID 23 (K): C 174.087 174.087 173.427 0.660 RESID 23 (K): CA 54.444 54.444 54.016 0.428 RESID 23 (K): CB 36.495 36.495 35.583 0.912 RESID 23 (K): H 8.937 8.937 8.826 0.111 RESID 24 (I): N 120.287 120.287 120.525 -0.238 RESID 24 (I): HA 4.750 4.750 4.480 0.270 RESID 24 (I): C 175.772 175.772 175.472 0.300 RESID 24 (I): CA 59.920 59.920 59.583 0.337 RESID 24 (I): CB 39.254 39.254 39.000 0.254 RESID 24 (I): H 7.980 7.980 8.274 -0.294 RESID 25 (Y): N 126.020 126.020 127.749 -1.729 RESID 25 (Y): HA 5.071 5.071 3.844 1.227 RESID 25 (Y): C 175.859 175.859 174.718 1.141 RESID 25 (Y): CA 55.860 55.860 55.653 0.207 RESID 25 (Y): CB 42.467 42.467 41.380 1.087 RESID 25 (Y): H 8.885 8.885 9.003 -0.118 RESID 26 (E): N 121.186 121.186 118.970 2.216 RESID 26 (E): HA 4.642 4.642 5.162 -0.520 RESID 26 (E): C 176.001 176.001 175.451 0.550 RESID 26 (E): CA 57.128 57.128 55.336 1.792 RESID 26 (E): CB 30.723 30.723 32.322 -1.599 RESID 26 (E): H 8.915 8.915 8.644 0.271 RESID 27 (A): N 125.281 125.281 126.784 -1.503 RESID 27 (A): HA 4.970 4.970 5.413 -0.443 RESID 27 (A): C 175.178 175.178 175.187 -0.009 RESID 27 (A): CA 51.315 51.315 50.851 0.464 RESID 27 (A): CB 24.655 24.655 23.349 1.306 RESID 27 (A): H 8.834 8.834 9.221 -0.387 RESID 28 (S): N 112.133 112.133 114.540 -2.407 RESID 28 (S): HA 5.328 5.328 5.434 -0.106 RESID 28 (S): C 174.404 174.404 174.469 -0.065 RESID 28 (S): CA 56.133 56.133 56.119 0.014 RESID 28 (S): CB 66.075 66.075 64.943 1.132 RESID 28 (S): H 8.529 8.529 8.237 0.292 RESID 29 (I): N 122.044 122.044 122.800 -0.756 RESID 29 (I): HA 4.142 4.142 4.009 0.133 RESID 29 (I): C 176.473 176.473 175.913 0.560 RESID 29 (I): CA 61.561 61.561 60.714 0.847 RESID 29 (I): CB 38.024 38.024 36.507 1.517 RESID 29 (I): H 8.431 8.431 8.937 -0.506 RESID 30 (K): N 128.795 128.795 129.174 -0.379 RESID 30 (K): HA 4.410 4.410 4.503 -0.093 RESID 30 (K): C 176.559 176.559 175.798 0.761 RESID 30 (K): CA 57.009 57.009 55.797 1.212 RESID 30 (K): CB 33.881 33.881 34.558 -0.677 RESID 30 (K): H 9.687 9.687 9.019 0.668 RESID 31 (S): N 111.044 111.044 113.315 -2.271 RESID 31 (S): HA 4.671 4.671 4.778 -0.107 RESID 31 (S): C 172.457 172.457 172.280 0.177 RESID 31 (S): CA 57.353 57.353 57.551 -0.198 RESID 31 (S): CB 64.824 64.824 66.418 -1.594 RESID 31 (S): H 7.537 7.537 7.736 -0.199 RESID 32 (T): N 113.911 113.911 116.311 -2.400 RESID 32 (T): HA 5.564 5.564 5.054 0.510 RESID 32 (T): C 173.003 173.003 173.425 -0.422 RESID 32 (T): CA 60.589 60.589 61.583 -0.994 RESID 32 (T): CB 72.217 72.217 71.681 0.536 RESID 32 (T): H 8.237 8.237 8.395 -0.158 RESID 33 (E): N 123.514 123.514 123.532 -0.018 RESID 33 (E): HA 4.628 4.628 4.694 -0.066 RESID 33 (E): C 173.487 173.487 174.723 -1.236 RESID 33 (E): CA 55.456 55.456 55.142 0.314 RESID 33 (E): CB 34.099 34.099 34.336 -0.237 RESID 33 (E): H 8.970 8.970 9.214 -0.244 RESID 34 (I): N 122.095 122.095 122.077 0.018 RESID 34 (I): HA 4.735 4.735 4.772 -0.037 RESID 34 (I): C 175.620 175.620 175.270 0.350 RESID 34 (I): CA 60.047 60.047 60.060 -0.013 RESID 34 (I): CB 38.657 38.657 39.132 -0.475 RESID 34 (I): H 8.505 8.505 8.614 -0.110 RESID 35 (D): N 127.840 127.840 128.732 -0.892 RESID 35 (D): HA 4.773 4.773 4.827 -0.054 RESID 35 (D): C 175.804 175.804 175.355 0.449 RESID 35 (D): CA 53.235 53.235 53.104 0.131 RESID 35 (D): CB 43.419 43.419 43.278 0.141 RESID 35 (D): H 8.948 8.948 9.203 -0.255 RESID 36 (D): N 127.315 127.315 126.823 0.492 RESID 36 (D): HA 4.263 4.263 4.277 -0.014 RESID 36 (D): C 175.993 175.993 176.378 -0.385 RESID 36 (D): CA 55.120 55.120 54.373 0.747 RESID 36 (D): CB 39.659 39.659 40.593 -0.934 RESID 36 (D): H 9.065 9.065 8.677 0.388 RESID 37 (G): N 103.112 103.112 108.068 -4.956 RESID 37 (G): C 173.541 173.541 173.658 -0.117 RESID 37 (G): CA 45.471 45.471 45.082 0.389 RESID 37 (G): H 8.045 8.045 8.359 -0.314 RESID 38 (E): N 121.172 121.172 120.682 0.490 RESID 38 (E): HA 4.651 4.651 4.719 -0.068 RESID 38 (E): C 174.246 174.246 175.214 -0.968 RESID 38 (E): CA 54.719 54.719 54.402 0.317 RESID 38 (E): CB 32.205 32.205 31.596 0.610 RESID 38 (E): H 7.769 7.769 7.643 0.126 RESID 39 (V): N 123.983 123.983 123.766 0.217 RESID 39 (V): HA 4.210 4.210 4.675 -0.465 RESID 39 (V): C 174.546 174.546 175.379 -0.833 RESID 39 (V): CA 63.041 63.041 61.531 1.510 RESID 39 (V): CB 32.269 32.269 32.100 0.169 RESID 39 (V): H 8.455 8.455 8.906 -0.451 RESID 40 (L): N 127.105 127.105 127.801 -0.696 RESID 40 (L): HA 5.092 5.092 5.195 -0.103 RESID 40 (L): C 175.819 175.819 175.915 -0.096 RESID 40 (L): CA 53.253 53.253 53.724 -0.471 RESID 40 (L): CB 46.490 46.490 44.490 2.000 RESID 40 (L): H 8.947 8.947 9.244 -0.297 RESID 41 (Y): N 119.021 119.021 120.544 -1.523 RESID 41 (Y): HA 5.107 5.107 5.009 0.098 RESID 41 (Y): C 173.968 173.968 174.511 -0.543 RESID 41 (Y): CA 56.856 56.856 57.096 -0.240 RESID 41 (Y): CB 41.142 41.142 41.467 -0.325 RESID 41 (Y): H 9.337 9.337 9.635 -0.298 RESID 42 (L): N 128.770 128.770 125.026 3.744 RESID 42 (L): HA 3.973 3.973 4.510 -0.537 RESID 42 (L): C 175.491 175.491 174.851 0.640 RESID 42 (L): CA 53.367 53.367 52.918 0.449 RESID 42 (L): CB 39.696 39.696 41.851 -2.155 RESID 42 (L): H 8.304 8.304 8.893 -0.589 RESID 43 (V): N 121.269 121.269 120.465 0.804 RESID 43 (V): HA 4.980 4.980 5.125 -0.145 RESID 43 (V): C 173.257 173.257 173.907 -0.650 RESID 43 (V): CA 58.311 58.311 58.818 -0.507 RESID 43 (V): CB 34.054 34.054 35.527 -1.473 RESID 43 (V): H 8.847 8.847 8.998 -0.151 RESID 44 (H): N 118.126 118.126 119.856 -1.730 RESID 44 (H): C 174.272 174.272 173.814 0.458 RESID 44 (H): CA 53.319 53.319 53.604 -0.285 RESID 44 (H): CB 31.016 31.016 32.107 -1.091 RESID 44 (H): H 8.286 8.286 7.886 0.400 RESID 45 (Y): N 127.711 127.711 124.414 3.297 RESID 45 (Y): HA 4.099 4.099 4.711 -0.612 RESID 45 (Y): C 175.343 175.343 176.818 -1.475 RESID 45 (Y): CA 58.240 58.240 57.262 0.978 RESID 45 (Y): CB 37.500 37.500 35.910 1.590 RESID 45 (Y): H 8.013 8.013 8.191 -0.178 RESID 46 (Y): N 121.373 121.373 129.575 -8.202 RESID 46 (Y): HA 4.214 4.214 4.301 -0.087 RESID 46 (Y): CA 58.945 58.945 61.579 -2.634 RESID 46 (Y): CB 38.400 38.400 38.956 -0.555 RESID 46 (Y): H 7.842 7.842 9.062 -1.220 RESID 47 (G): CA 45.147 45.147 45.090 0.057 RESID 48 (W): N 121.413 121.413 120.408 1.005 RESID 48 (W): CA 55.966 55.966 58.470 -2.504 RESID 48 (W): CB 30.399 30.399 32.039 -1.641 RESID 48 (W): H 8.105 8.105 7.693 0.412 RESID 50 (V): HA 4.174 4.174 3.899 0.275 RESID 50 (V): CA 62.883 62.883 64.533 -1.650 RESID 50 (V): CB 32.224 32.224 32.104 0.120 RESID 51 (R): HA 4.118 4.118 4.111 0.007 RESID 51 (R): C 176.010 176.010 176.226 -0.216 RESID 51 (R): CA 57.004 57.004 56.450 0.554 RESID 51 (R): CB 29.934 29.934 29.724 0.210 RESID 52 (Y): N 119.263 119.263 121.470 -2.207 RESID 52 (Y): HA 4.636 4.636 4.253 0.383 RESID 52 (Y): CA 58.000 58.000 59.164 -1.164 RESID 52 (Y): CB 38.804 38.804 39.356 -0.552 RESID 52 (Y): H 7.860 7.860 7.654 0.206 RESID 53 (D): N 122.103 122.103 118.528 3.575 RESID 53 (D): HA 4.977 4.977 4.377 0.600 RESID 53 (D): CA 55.272 55.272 55.432 -0.160 RESID 53 (D): CB 40.304 40.304 40.483 -0.179 RESID 53 (D): H 8.014 8.014 8.468 -0.454 RESID 54 (E): N 119.733 119.733 122.606 -2.873 RESID 54 (E): HA 4.773 4.773 4.714 0.059 RESID 54 (E): C 174.099 174.099 174.780 -0.681 RESID 54 (E): CA 54.878 54.878 54.254 0.624 RESID 54 (E): CB 34.131 34.131 33.752 0.379 RESID 54 (E): H 8.018 8.018 8.659 -0.641 RESID 55 (W): N 124.675 124.675 124.282 0.393 RESID 55 (W): HA 5.244 5.244 5.953 -0.709 RESID 55 (W): C 177.088 177.088 176.336 0.752 RESID 55 (W): CA 56.389 56.389 55.932 0.457 RESID 55 (W): CB 29.413 29.413 30.656 -1.243 RESID 55 (W): H 8.760 8.760 8.613 0.147 RESID 56 (V): N 119.873 119.873 118.617 1.256 RESID 56 (V): HA 4.924 4.924 4.807 0.117 RESID 56 (V): C 174.866 174.866 174.089 0.777 RESID 56 (V): CA 58.968 58.968 58.862 0.106 RESID 56 (V): CB 35.861 35.861 35.356 0.505 RESID 56 (V): H 10.006 10.006 8.992 1.014 RESID 57 (K): N 120.466 120.466 123.600 -3.134 RESID 57 (K): HA 4.865 4.865 5.398 -0.533 RESID 57 (K): C 178.120 178.120 178.465 -0.345 RESID 57 (K): CA 56.441 56.441 56.394 0.047 RESID 57 (K): CB 34.184 34.184 33.857 0.327 RESID 57 (K): H 8.361 8.361 8.564 -0.203 RESID 58 (A): N 120.318 120.318 123.885 -3.567 RESID 58 (A): HA 4.154 4.154 4.263 -0.109 RESID 58 (A): C 179.508 179.508 179.651 -0.143 RESID 58 (A): CA 55.689 55.689 55.362 0.327 RESID 58 (A): CB 19.474 19.474 18.702 0.772 RESID 58 (A): H 9.064 9.064 9.295 -0.231 RESID 59 (D): N 113.824 113.824 117.074 -3.250 RESID 59 (D): HA 4.537 4.537 4.478 0.059 RESID 59 (D): C 177.499 177.499 177.210 0.289 RESID 59 (D): CA 55.653 55.653 57.338 -1.685 RESID 59 (D): CB 39.734 39.734 40.339 -0.605 RESID 59 (D): H 8.256 8.256 8.918 -0.662 RESID 60 (R): N 118.041 118.041 116.407 1.634 RESID 60 (R): HA 4.291 4.291 4.509 -0.218 RESID 60 (R): C 174.918 174.918 175.006 -0.088 RESID 60 (R): CA 56.144 56.144 54.917 1.226 RESID 60 (R): CB 31.009 31.009 30.552 0.457 RESID 60 (R): H 7.931 7.931 7.773 0.158 RESID 61 (I): N 118.787 118.787 119.819 -1.032 RESID 61 (I): HA 4.117 4.117 4.601 -0.484 RESID 61 (I): C 175.243 175.243 175.324 -0.081 RESID 61 (I): CA 60.413 60.413 59.735 0.678 RESID 61 (I): CB 38.428 38.428 41.441 -3.013 RESID 61 (I): H 7.463 7.463 7.574 -0.111 RESID 62 (I): N 127.975 127.975 125.039 2.936 RESID 62 (I): HA 4.156 4.156 4.370 -0.214 RESID 62 (I): C 175.867 175.867 174.703 1.164 RESID 62 (I): CA 60.436 60.436 60.081 0.355 RESID 62 (I): CB 38.319 38.319 38.246 0.073 RESID 62 (I): H 8.773 8.773 8.896 -0.123 RESID 63 (W): N 131.233 131.233 129.346 1.887 RESID 63 (W): HA 4.562 4.562 4.871 -0.309 RESID 63 (W): C 174.859 174.859 174.531 0.328 RESID 63 (W): CA 55.542 55.542 55.252 0.290 RESID 63 (W): CB 28.659 28.659 29.548 -0.889 RESID 63 (W): H 8.506 8.506 8.350 0.156 RESID 64 (P): HA 4.549 4.549 4.403 0.146 RESID 64 (P): C 176.966 176.966 176.143 0.823 RESID 64 (P): CA 63.131 63.131 63.273 -0.142 RESID 64 (P): CB 32.025 32.025 31.730 0.295 RESID 65 (L): N 121.886 121.886 126.411 -4.525 RESID 65 (L): HA 4.333 4.333 4.302 0.031 RESID 65 (L): C 177.243 177.243 175.311 1.932 RESID 65 (L): CA 55.492 55.492 54.626 0.866 RESID 65 (L): CB 42.370 42.370 42.955 -0.585 RESID 65 (L): H 8.426 8.426 8.135 0.291 RESID 66 (D): N 120.509 120.509 123.555 -3.046 RESID 66 (D): HA 4.578 4.578 4.327 0.251 RESID 66 (D): C 176.402 176.402 175.045 1.357 RESID 66 (D): CA 54.249 54.249 55.489 -1.240 RESID 66 (D): CB 41.156 41.156 41.425 -0.269 RESID 66 (D): H 8.348 8.348 8.319 0.029 RESID 67 (K): N 121.925 121.925 119.435 2.490 RESID 67 (K): HA 4.278 4.278 4.493 -0.215 RESID 67 (K): C 177.158 177.158 177.096 0.062 RESID 67 (K): CA 56.599 56.599 56.488 0.111 RESID 67 (K): CB 32.753 32.753 33.011 -0.258 RESID 67 (K): H 8.327 8.327 8.319 0.008 RESID 68 (G): N 109.417 109.417 108.931 0.486 RESID 68 (G): C 174.413 174.413 174.532 -0.119 RESID 68 (G): CA 45.623 45.623 45.336 0.287 RESID 68 (G): H 8.558 8.558 8.708 -0.150 RESID 69 (L): N 120.937 120.937 120.155 0.782 RESID 69 (L): HA 4.255 4.255 4.083 0.172 RESID 69 (L): C 177.559 177.559 176.026 1.533 RESID 69 (L): CA 55.326 55.326 54.907 0.419 RESID 69 (L): CB 42.169 42.169 40.977 1.192 RESID 69 (L): H 7.972 7.972 7.672 0.300 RESID 70 (E): N 120.764 120.764 125.361 -4.597 RESID 70 (E): HA 4.126 4.126 4.494 -0.368 RESID 70 (E): C 176.435 176.435 175.884 0.551 RESID 70 (E): CA 57.150 57.150 56.005 1.145 RESID 70 (E): CB 29.859 29.859 30.041 -0.183 RESID 70 (E): H 8.443 8.443 8.713 -0.270 RESID 71 (H): N 119.554 119.554 127.404 -7.850 RESID 71 (H): HA 4.598 4.598 4.474 0.124 RESID 71 (H): C 174.001 174.001 175.151 -1.150 RESID 71 (H): CA 56.078 56.078 56.029 0.049 RESID 71 (H): CB 30.551 30.551 29.731 0.820 RESID 71 (H): H 8.223 8.223 8.740 -0.517 RESID 72 (H): N 125.509 125.509 125.574 -0.065 RESID 72 (H): HA 4.414 4.414 4.589 -0.175 RESID 72 (H): C 179.225 179.225 175.284 3.941 RESID 72 (H): CA 57.363 57.363 58.429 -1.067 RESID 72 (H): CB 30.450 30.450 30.167 0.283 RESID 72 (H): H 8.101 8.101 8.167 -0.066 RESID 73 (H): HA 4.544 4.544 4.624 -0.080 RESID 73 (H): CA 56.078 56.078 54.695 1.383 RESID 73 (H): CB 30.551 30.551 27.530 3.021 RESID 74 (H): N 120.202 120.202 121.864 -1.662 RESID 74 (H): HA 4.202 4.202 4.759 -0.557 RESID 74 (H): CA 56.035 56.035 57.423 -1.388 RESID 74 (H): CB 30.232 30.232 31.490 -1.258 RESID 74 (H): H 8.189 8.189 8.193 -0.004 RESID 75 (H): N 120.367 120.367 116.274 4.093 RESID 75 (H): HA 4.423 4.423 4.792 -0.369 RESID 75 (H): CA 55.515 55.515 56.133 -0.618 RESID 75 (H): CB 33.268 33.268 30.958 2.310 RESID 75 (H): H 8.258 8.258 8.648 -0.390 N HA C CA CB H RESID 3 (M): -0.801 0.024 1.675 -1.048 0.460 0.039 RESID 4 (E): -0.413 0.481 -0.096 -2.743 2.156 -0.368 RESID 5 (P): ----- -0.084 -0.170 0.753 -0.122 ----- RESID 6 (C): 0.948 0.235 -0.299 -0.596 -0.954 0.342 RESID 7 (L): 8.442 0.319 2.288 -0.781 3.880 0.244 RESID 8 (T): 6.022 -0.341 -0.586 1.383 -1.111 0.624 RESID 9 (G): 1.561 ----- -0.336 -0.396 ----- 0.067 RESID 10 (T): -2.460 0.050 -0.546 -0.361 0.825 0.392 RESID 11 (K): -0.435 -0.112 0.184 1.079 -0.695 0.133 RESID 12 (V): -2.897 0.264 0.108 0.039 0.672 -0.293 RESID 13 (K): -1.880 0.279 -0.314 0.415 1.383 0.004 RESID 14 (V): -3.058 0.215 1.896 -0.440 0.047 -0.079 RESID 15 (K): -0.773 -0.238 1.106 1.633 -1.395 -0.136 RESID 16 (Y): -0.500 -0.125 1.583 1.461 0.505 0.429 RESID 17 (G): 2.658 ----- 1.923 -1.231 ----- 0.553 RESID 18 (R): -0.722 -0.110 -0.780 0.584 1.875 -0.525 RESID 19 (G): -4.634 ----- 1.669 0.077 ----- 0.212 RESID 20 (K): ----- -0.035 0.200 1.176 -0.194 -1.791 RESID 21 (T): -11.096 0.258 1.425 -2.236 1.374 0.063 RESID 22 (Q): -2.903 -0.431 1.286 2.098 -1.450 -0.772 RESID 23 (K): 4.424 0.053 0.660 0.428 0.912 0.111 RESID 24 (I): -0.238 0.270 0.300 0.337 0.254 -0.294 RESID 25 (Y): -1.729 1.227 1.141 0.207 1.087 -0.118 RESID 26 (E): 2.216 -0.520 0.550 1.792 -1.599 0.271 RESID 27 (A): -1.503 -0.443 -0.009 0.464 1.306 -0.387 RESID 28 (S): -2.407 -0.106 -0.065 0.014 1.132 0.292 RESID 29 (I): -0.756 0.133 0.560 0.847 1.517 -0.506 RESID 30 (K): -0.379 -0.093 0.761 1.212 -0.677 0.668 RESID 31 (S): -2.271 -0.107 0.177 -0.198 -1.594 -0.199 RESID 32 (T): -2.400 0.510 -0.422 -0.994 0.536 -0.158 RESID 33 (E): -0.018 -0.066 -1.236 0.314 -0.237 -0.244 RESID 34 (I): 0.018 -0.037 0.350 -0.013 -0.475 -0.110 RESID 35 (D): -0.892 -0.054 0.449 0.131 0.141 -0.255 RESID 36 (D): 0.492 -0.014 -0.385 0.747 -0.934 0.388 RESID 37 (G): -4.956 ----- -0.117 0.389 ----- -0.314 RESID 38 (E): 0.490 -0.068 -0.968 0.317 0.610 0.126 RESID 39 (V): 0.217 -0.465 -0.833 1.510 0.169 -0.451 RESID 40 (L): -0.696 -0.103 -0.096 -0.471 2.000 -0.297 RESID 41 (Y): -1.523 0.098 -0.543 -0.240 -0.325 -0.298 RESID 42 (L): 3.744 -0.537 0.640 0.449 -2.155 -0.589 RESID 43 (V): 0.804 -0.145 -0.650 -0.507 -1.473 -0.151 RESID 44 (H): -1.730 ----- 0.458 -0.285 -1.091 0.400 RESID 45 (Y): 3.297 -0.612 -1.475 0.978 1.590 -0.178 RESID 46 (Y): -8.202 -0.087 ----- -2.634 -0.555 -1.220 RESID 47 (G): ----- ----- ----- 0.057 ----- ----- RESID 48 (W): 1.005 ----- ----- -2.504 -1.641 0.412 RESID 50 (V): ----- 0.275 ----- -1.650 0.120 ----- RESID 51 (R): ----- 0.007 -0.216 0.554 0.210 ----- RESID 52 (Y): -2.207 0.383 ----- -1.164 -0.552 0.206 RESID 53 (D): 3.575 0.600 ----- -0.160 -0.179 -0.454 RESID 54 (E): -2.873 0.059 -0.681 0.624 0.379 -0.641 RESID 55 (W): 0.393 -0.709 0.752 0.457 -1.243 0.147 RESID 56 (V): 1.256 0.117 0.777 0.106 0.505 1.014 RESID 57 (K): -3.134 -0.533 -0.345 0.047 0.327 -0.203 RESID 58 (A): -3.567 -0.109 -0.143 0.327 0.772 -0.231 RESID 59 (D): -3.250 0.059 0.289 -1.685 -0.605 -0.662 RESID 60 (R): 1.634 -0.218 -0.088 1.226 0.457 0.158 RESID 61 (I): -1.032 -0.484 -0.081 0.678 -3.013 -0.111 RESID 62 (I): 2.936 -0.214 1.164 0.355 0.073 -0.123 RESID 63 (W): 1.887 -0.309 0.328 0.290 -0.889 0.156 RESID 64 (P): ----- 0.146 0.823 -0.142 0.295 ----- RESID 65 (L): -4.525 0.031 1.932 0.866 -0.585 0.291 RESID 66 (D): -3.046 0.251 1.357 -1.240 -0.269 0.029 RESID 67 (K): 2.490 -0.215 0.062 0.111 -0.258 0.008 RESID 68 (G): 0.486 ----- -0.119 0.287 ----- -0.150 RESID 69 (L): 0.782 0.172 1.533 0.419 1.192 0.300 RESID 70 (E): -4.597 -0.368 0.551 1.145 -0.183 -0.270 RESID 71 (H): -7.850 0.124 -1.150 0.049 0.820 -0.517 RESID 72 (H): -0.065 -0.175 3.941 -1.067 0.283 -0.066 RESID 73 (H): ----- -0.080 ----- 1.383 3.021 ----- RESID 74 (H): -1.662 -0.557 ----- -1.388 -1.258 -0.004 RESID 75 (H): 4.093 -0.369 ----- -0.618 2.310 -0.390 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 66 Average Difference: 0.667 +/- 3.186 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 76 Average Difference: 0.014 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 64 Average Difference: -0.371 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 73 Average Difference: -0.053 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 67 Average Difference: -0.093 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 67 Average Difference: 0.080 +/- 0.434 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 122.400 -0.861 RESID 2 (D): HA 4.555 4.555 4.909 -0.354 RESID 2 (D): C 176.030 176.030 175.852 0.178 RESID 2 (D): CA 54.553 54.553 54.654 -0.101 RESID 2 (D): CB 41.304 41.304 41.583 -0.279 RESID 2 (D): H 8.515 8.515 8.593 -0.078 RESID 3 (M): N 120.469 120.469 119.504 0.965 RESID 3 (M): HA 4.472 4.472 4.446 0.026 RESID 3 (M): C 176.040 176.040 173.994 2.046 RESID 3 (M): CA 55.373 55.373 56.229 -0.856 RESID 3 (M): CB 33.196 33.196 32.926 0.270 RESID 3 (M): H 8.340 8.340 7.695 0.645 RESID 4 (E): N 123.512 123.512 127.852 -4.340 RESID 4 (E): HA 4.538 4.538 4.601 -0.063 RESID 4 (E): C 174.592 174.592 175.474 -0.882 RESID 4 (E): CA 54.554 54.554 54.117 0.438 RESID 4 (E): CB 29.646 29.646 29.975 -0.329 RESID 4 (E): H 8.424 8.424 8.569 -0.145 RESID 5 (P): HA 4.402 4.402 4.367 0.035 RESID 5 (P): C 176.669 176.669 175.915 0.754 RESID 5 (P): CA 63.491 63.491 63.321 0.170 RESID 5 (P): CB 32.002 32.002 31.047 0.955 RESID 6 (C): N 119.970 119.970 119.775 0.195 RESID 6 (C): HA 4.522 4.522 4.498 0.024 RESID 6 (C): C 175.020 175.020 174.246 0.774 RESID 6 (C): CA 58.662 58.662 58.568 0.094 RESID 6 (C): CB 27.638 27.638 25.826 1.812 RESID 6 (C): H 8.539 8.539 8.061 0.478 RESID 7 (L): N 125.146 125.146 117.477 7.669 RESID 7 (L): HA 4.433 4.433 4.033 0.400 RESID 7 (L): C 178.244 178.244 177.262 0.982 RESID 7 (L): CA 55.361 55.361 56.225 -0.864 RESID 7 (L): CB 42.687 42.687 40.447 2.240 RESID 7 (L): H 8.649 8.649 8.123 0.526 RESID 8 (T): N 116.760 116.760 111.272 5.488 RESID 8 (T): HA 3.966 3.966 4.225 -0.259 RESID 8 (T): C 175.108 175.108 176.128 -1.020 RESID 8 (T): CA 64.244 64.244 63.496 0.748 RESID 8 (T): CB 69.071 69.071 69.223 -0.152 RESID 8 (T): H 8.124 8.124 7.610 0.514 RESID 9 (G): N 113.810 113.810 114.629 -0.819 RESID 9 (G): C 174.510 174.510 174.193 0.317 RESID 9 (G): CA 45.012 45.012 45.586 -0.574 RESID 9 (G): H 9.095 9.095 9.159 -0.064 RESID 10 (T): N 116.938 116.938 119.278 -2.340 RESID 10 (T): HA 4.179 4.179 4.202 -0.023 RESID 10 (T): C 173.450 173.450 174.067 -0.617 RESID 10 (T): CA 64.192 64.192 63.907 0.285 RESID 10 (T): CB 70.093 70.093 69.243 0.851 RESID 10 (T): H 8.002 8.002 7.631 0.371 RESID 11 (K): N 127.263 127.263 128.723 -1.460 RESID 11 (K): HA 4.826 4.826 4.776 0.050 RESID 11 (K): C 176.157 176.157 176.269 -0.112 RESID 11 (K): CA 56.741 56.741 56.252 0.489 RESID 11 (K): CB 32.555 32.555 32.907 -0.352 RESID 11 (K): H 8.514 8.514 8.523 -0.009 RESID 12 (V): N 116.892 116.892 118.353 -1.461 RESID 12 (V): HA 4.590 4.590 4.370 0.220 RESID 12 (V): C 174.476 174.476 174.365 0.111 RESID 12 (V): CA 59.212 59.212 58.854 0.358 RESID 12 (V): CB 35.544 35.544 34.631 0.913 RESID 12 (V): H 8.738 8.738 8.774 -0.036 RESID 13 (K): N 118.427 118.427 120.615 -2.188 RESID 13 (K): HA 5.123 5.123 5.001 0.122 RESID 13 (K): C 174.853 174.853 175.062 -0.209 RESID 13 (K): CA 54.983 54.983 54.360 0.623 RESID 13 (K): CB 35.787 35.787 35.323 0.464 RESID 13 (K): H 7.677 7.677 8.084 -0.407 RESID 14 (V): N 120.913 120.913 124.632 -3.719 RESID 14 (V): HA 4.826 4.826 4.638 0.188 RESID 14 (V): C 175.645 175.645 173.827 1.818 RESID 14 (V): CA 60.391 60.391 60.972 -0.581 RESID 14 (V): CB 36.027 36.027 35.685 0.342 RESID 14 (V): H 9.178 9.178 9.228 -0.050 RESID 15 (K): N 125.862 125.862 128.967 -3.105 RESID 15 (K): HA 4.582 4.582 4.873 -0.291 RESID 15 (K): C 175.430 175.430 174.514 0.916 RESID 15 (K): CA 56.691 56.691 54.336 2.355 RESID 15 (K): CB 33.764 33.764 34.151 -0.387 RESID 15 (K): H 9.010 9.010 8.765 0.245 RESID 16 (Y): N 127.499 127.499 122.610 4.889 RESID 16 (Y): HA 4.638 4.638 4.902 -0.264 RESID 16 (Y): C 175.096 175.096 173.077 2.019 RESID 16 (Y): CA 58.348 58.348 55.122 3.226 RESID 16 (Y): CB 42.493 42.493 40.382 2.111 RESID 16 (Y): H 9.305 9.305 8.716 0.589 RESID 17 (G): N 115.501 115.501 108.217 7.284 RESID 17 (G): C 173.380 173.380 172.211 1.169 RESID 17 (G): CA 44.216 44.216 45.543 -1.327 RESID 17 (G): H 8.383 8.383 8.310 0.073 RESID 18 (R): N 117.847 117.847 120.882 -3.035 RESID 18 (R): HA 4.605 4.605 4.524 0.081 RESID 18 (R): C 175.941 175.941 175.998 -0.057 RESID 18 (R): CA 55.340 55.340 54.941 0.399 RESID 18 (R): CB 33.186 33.186 31.582 1.604 RESID 18 (R): H 8.305 8.305 8.255 0.050 RESID 19 (G): N 110.572 110.572 116.454 -5.882 RESID 19 (G): C 176.227 176.227 175.359 0.868 RESID 19 (G): CA 45.890 45.890 46.311 -0.421 RESID 19 (G): H 8.857 8.857 8.688 0.169 RESID 20 (K): HA 4.184 4.184 4.300 -0.116 RESID 20 (K): C 177.694 177.694 177.214 0.480 RESID 20 (K): CA 58.379 58.379 56.736 1.643 RESID 20 (K): CB 32.493 32.493 32.425 0.068 RESID 20 (K): H 6.723 6.723 8.449 -1.726 RESID 21 (T): N 108.329 108.329 115.732 -7.403 RESID 21 (T): HA 4.437 4.437 4.220 0.217 RESID 21 (T): C 173.999 173.999 173.565 0.434 RESID 21 (T): CA 60.895 60.895 62.844 -1.949 RESID 21 (T): CB 68.907 68.907 68.901 0.006 RESID 21 (T): H 7.839 7.839 7.562 0.277 RESID 22 (Q): N 123.126 123.126 122.254 0.872 RESID 22 (Q): HA 4.430 4.430 4.398 0.032 RESID 22 (Q): C 175.190 175.190 175.231 -0.041 RESID 22 (Q): CA 56.795 56.795 55.956 0.839 RESID 22 (Q): CB 31.031 31.031 28.413 2.618 RESID 22 (Q): H 7.503 7.503 7.389 0.114 RESID 23 (K): N 126.763 126.763 124.348 2.415 RESID 23 (K): HA 4.537 4.537 4.541 -0.004 RESID 23 (K): C 174.087 174.087 174.109 -0.022 RESID 23 (K): CA 54.444 54.444 54.848 -0.404 RESID 23 (K): CB 36.495 36.495 35.202 1.293 RESID 23 (K): H 8.937 8.937 8.352 0.585 RESID 24 (I): N 120.287 120.287 120.306 -0.019 RESID 24 (I): HA 4.750 4.750 4.969 -0.219 RESID 24 (I): C 175.772 175.772 175.452 0.320 RESID 24 (I): CA 59.920 59.920 60.308 -0.388 RESID 24 (I): CB 39.254 39.254 39.162 0.092 RESID 24 (I): H 7.980 7.980 8.223 -0.243 RESID 25 (Y): N 126.020 126.020 128.170 -2.150 RESID 25 (Y): HA 5.071 5.071 4.667 0.404 RESID 25 (Y): C 175.859 175.859 174.794 1.065 RESID 25 (Y): CA 55.860 55.860 55.747 0.113 RESID 25 (Y): CB 42.467 42.467 41.489 0.978 RESID 25 (Y): H 8.885 8.885 9.310 -0.425 RESID 26 (E): N 121.186 121.186 119.356 1.830 RESID 26 (E): HA 4.642 4.642 5.146 -0.504 RESID 26 (E): C 176.001 176.001 175.433 0.568 RESID 26 (E): CA 57.128 57.128 55.374 1.754 RESID 26 (E): CB 30.723 30.723 31.660 -0.937 RESID 26 (E): H 8.915 8.915 8.757 0.158 RESID 27 (A): N 125.281 125.281 128.167 -2.886 RESID 27 (A): HA 4.970 4.970 5.051 -0.081 RESID 27 (A): C 175.178 175.178 175.641 -0.463 RESID 27 (A): CA 51.315 51.315 50.217 1.098 RESID 27 (A): CB 24.655 24.655 22.781 1.874 RESID 27 (A): H 8.834 8.834 9.189 -0.355 RESID 28 (S): N 112.133 112.133 113.506 -1.373 RESID 28 (S): HA 5.328 5.328 5.411 -0.083 RESID 28 (S): C 174.404 174.404 173.762 0.642 RESID 28 (S): CA 56.133 56.133 56.422 -0.289 RESID 28 (S): CB 66.075 66.075 66.065 0.010 RESID 28 (S): H 8.529 8.529 8.735 -0.206 RESID 29 (I): N 122.044 122.044 125.571 -3.527 RESID 29 (I): HA 4.142 4.142 3.765 0.377 RESID 29 (I): C 176.473 176.473 175.845 0.628 RESID 29 (I): CA 61.561 61.561 61.089 0.472 RESID 29 (I): CB 38.024 38.024 36.481 1.543 RESID 29 (I): H 8.431 8.431 8.959 -0.528 RESID 30 (K): N 128.795 128.795 128.465 0.330 RESID 30 (K): HA 4.410 4.410 4.279 0.131 RESID 30 (K): C 176.559 176.559 175.931 0.628 RESID 30 (K): CA 57.009 57.009 55.968 1.041 RESID 30 (K): CB 33.881 33.881 34.390 -0.509 RESID 30 (K): H 9.687 9.687 8.765 0.922 RESID 31 (S): N 111.044 111.044 112.135 -1.091 RESID 31 (S): HA 4.671 4.671 4.600 0.071 RESID 31 (S): C 172.457 172.457 171.983 0.474 RESID 31 (S): CA 57.353 57.353 57.216 0.137 RESID 31 (S): CB 64.824 64.824 64.617 0.207 RESID 31 (S): H 7.537 7.537 7.899 -0.362 RESID 32 (T): N 113.911 113.911 118.007 -4.096 RESID 32 (T): HA 5.564 5.564 4.867 0.697 RESID 32 (T): C 173.003 173.003 173.185 -0.182 RESID 32 (T): CA 60.589 60.589 61.032 -0.443 RESID 32 (T): CB 72.217 72.217 71.222 0.994 RESID 32 (T): H 8.237 8.237 8.363 -0.126 RESID 33 (E): N 123.514 123.514 123.456 0.058 RESID 33 (E): HA 4.628 4.628 4.655 -0.027 RESID 33 (E): C 173.487 173.487 174.613 -1.126 RESID 33 (E): CA 55.456 55.456 54.939 0.517 RESID 33 (E): CB 34.099 34.099 34.376 -0.277 RESID 33 (E): H 8.970 8.970 8.969 0.001 RESID 34 (I): N 122.095 122.095 121.156 0.939 RESID 34 (I): HA 4.735 4.735 4.693 0.042 RESID 34 (I): C 175.620 175.620 175.081 0.539 RESID 34 (I): CA 60.047 60.047 60.135 -0.088 RESID 34 (I): CB 38.657 38.657 39.118 -0.461 RESID 34 (I): H 8.505 8.505 8.567 -0.062 RESID 35 (D): N 127.840 127.840 127.929 -0.089 RESID 35 (D): HA 4.773 4.773 4.782 -0.009 RESID 35 (D): C 175.804 175.804 175.808 -0.004 RESID 35 (D): CA 53.235 53.235 53.072 0.163 RESID 35 (D): CB 43.419 43.419 42.958 0.461 RESID 35 (D): H 8.948 8.948 9.174 -0.226 RESID 36 (D): N 127.315 127.315 124.980 2.335 RESID 36 (D): HA 4.263 4.263 4.309 -0.046 RESID 36 (D): C 175.993 175.993 176.109 -0.116 RESID 36 (D): CA 55.120 55.120 54.967 0.153 RESID 36 (D): CB 39.659 39.659 40.454 -0.795 RESID 36 (D): H 9.065 9.065 8.972 0.093 RESID 37 (G): N 103.112 103.112 104.735 -1.623 RESID 37 (G): C 173.541 173.541 173.740 -0.199 RESID 37 (G): CA 45.471 45.471 45.023 0.448 RESID 37 (G): H 8.045 8.045 8.278 -0.233 RESID 38 (E): N 121.172 121.172 120.064 1.108 RESID 38 (E): HA 4.651 4.651 4.636 0.015 RESID 38 (E): C 174.246 174.246 174.776 -0.530 RESID 38 (E): CA 54.719 54.719 54.740 -0.021 RESID 38 (E): CB 32.205 32.205 31.956 0.249 RESID 38 (E): H 7.769 7.769 7.702 0.067 RESID 39 (V): N 123.983 123.983 123.170 0.813 RESID 39 (V): HA 4.210 4.210 4.588 -0.378 RESID 39 (V): C 174.546 174.546 174.294 0.252 RESID 39 (V): CA 63.041 63.041 61.633 1.408 RESID 39 (V): CB 32.269 32.269 32.869 -0.600 RESID 39 (V): H 8.455 8.455 8.683 -0.228 RESID 40 (L): N 127.105 127.105 128.947 -1.842 RESID 40 (L): HA 5.092 5.092 5.119 -0.027 RESID 40 (L): C 175.819 175.819 175.456 0.363 RESID 40 (L): CA 53.253 53.253 53.525 -0.272 RESID 40 (L): CB 46.490 46.490 44.219 2.271 RESID 40 (L): H 8.947 8.947 9.087 -0.140 RESID 41 (Y): N 119.021 119.021 120.143 -1.122 RESID 41 (Y): HA 5.107 5.107 4.891 0.216 RESID 41 (Y): C 173.968 173.968 174.365 -0.397 RESID 41 (Y): CA 56.856 56.856 56.910 -0.054 RESID 41 (Y): CB 41.142 41.142 41.131 0.011 RESID 41 (Y): H 9.337 9.337 9.532 -0.195 RESID 42 (L): N 128.770 128.770 124.556 4.214 RESID 42 (L): HA 3.973 3.973 4.515 -0.542 RESID 42 (L): C 175.491 175.491 174.658 0.833 RESID 42 (L): CA 53.367 53.367 52.978 0.389 RESID 42 (L): CB 39.696 39.696 43.062 -3.366 RESID 42 (L): H 8.304 8.304 8.852 -0.548 RESID 43 (V): N 121.269 121.269 121.392 -0.123 RESID 43 (V): HA 4.980 4.980 4.815 0.165 RESID 43 (V): C 173.257 173.257 173.455 -0.198 RESID 43 (V): CA 58.311 58.311 58.887 -0.576 RESID 43 (V): CB 34.054 34.054 34.555 -0.501 RESID 43 (V): H 8.847 8.847 8.914 -0.067 RESID 44 (H): N 118.126 118.126 118.176 -0.050 RESID 44 (H): C 174.272 174.272 173.928 0.344 RESID 44 (H): CA 53.319 53.319 51.571 1.748 RESID 44 (H): CB 31.016 31.016 32.267 -1.251 RESID 44 (H): H 8.286 8.286 8.723 -0.438 RESID 45 (Y): N 127.711 127.711 122.290 5.421 RESID 45 (Y): HA 4.099 4.099 4.696 -0.597 RESID 45 (Y): C 175.343 175.343 176.499 -1.156 RESID 45 (Y): CA 58.240 58.240 56.986 1.254 RESID 45 (Y): CB 37.500 37.500 37.749 -0.249 RESID 45 (Y): H 8.013 8.013 7.945 0.068 RESID 46 (Y): N 121.373 121.373 121.523 -0.150 RESID 46 (Y): HA 4.214 4.214 4.501 -0.287 RESID 46 (Y): CA 58.945 58.945 56.844 2.101 RESID 46 (Y): CB 38.400 38.400 38.761 -0.361 RESID 46 (Y): H 7.842 7.842 8.231 -0.389 RESID 47 (G): CA 45.147 45.147 46.166 -1.019 RESID 48 (W): N 121.413 121.413 126.208 -4.795 RESID 48 (W): CA 55.966 55.966 57.213 -1.247 RESID 48 (W): CB 30.399 30.399 29.566 0.833 RESID 48 (W): H 8.105 8.105 8.136 -0.031 RESID 50 (V): HA 4.174 4.174 3.765 0.409 RESID 50 (V): CA 62.883 62.883 64.220 -1.337 RESID 50 (V): CB 32.224 32.224 32.050 0.174 RESID 51 (R): HA 4.118 4.118 4.133 -0.015 RESID 51 (R): C 176.010 176.010 177.635 -1.625 RESID 51 (R): CA 57.004 57.004 57.986 -0.982 RESID 51 (R): CB 29.934 29.934 30.067 -0.133 RESID 52 (Y): N 119.263 119.263 116.494 2.769 RESID 52 (Y): HA 4.636 4.636 4.105 0.531 RESID 52 (Y): CA 58.000 58.000 61.565 -3.565 RESID 52 (Y): CB 38.804 38.804 37.244 1.560 RESID 52 (Y): H 7.860 7.860 9.056 -1.196 RESID 53 (D): N 122.103 122.103 121.233 0.870 RESID 53 (D): HA 4.977 4.977 5.112 -0.135 RESID 53 (D): CA 55.272 55.272 54.580 0.693 RESID 53 (D): CB 40.304 40.304 42.431 -2.127 RESID 53 (D): H 8.014 8.014 8.328 -0.314 RESID 54 (E): N 119.733 119.733 122.691 -2.958 RESID 54 (E): HA 4.773 4.773 4.638 0.135 RESID 54 (E): C 174.099 174.099 173.988 0.111 RESID 54 (E): CA 54.878 54.878 54.897 -0.019 RESID 54 (E): CB 34.131 34.131 34.065 0.066 RESID 54 (E): H 8.018 8.018 8.515 -0.497 RESID 55 (W): N 124.675 124.675 123.085 1.590 RESID 55 (W): HA 5.244 5.244 5.672 -0.428 RESID 55 (W): C 177.088 177.088 176.544 0.544 RESID 55 (W): CA 56.389 56.389 56.520 -0.131 RESID 55 (W): CB 29.413 29.413 30.927 -1.514 RESID 55 (W): H 8.760 8.760 8.575 0.185 RESID 56 (V): N 119.873 119.873 118.477 1.396 RESID 56 (V): HA 4.924 4.924 4.575 0.349 RESID 56 (V): C 174.866 174.866 173.601 1.265 RESID 56 (V): CA 58.968 58.968 58.873 0.095 RESID 56 (V): CB 35.861 35.861 35.110 0.751 RESID 56 (V): H 10.006 10.006 9.027 0.979 RESID 57 (K): N 120.466 120.466 123.276 -2.810 RESID 57 (K): HA 4.865 4.865 4.845 0.020 RESID 57 (K): C 178.120 178.120 177.790 0.330 RESID 57 (K): CA 56.441 56.441 55.340 1.101 RESID 57 (K): CB 34.184 34.184 34.588 -0.404 RESID 57 (K): H 8.361 8.361 8.271 0.090 RESID 58 (A): N 120.318 120.318 126.557 -6.239 RESID 58 (A): HA 4.154 4.154 4.128 0.026 RESID 58 (A): C 179.508 179.508 179.312 0.196 RESID 58 (A): CA 55.689 55.689 55.416 0.273 RESID 58 (A): CB 19.474 19.474 18.877 0.597 RESID 58 (A): H 9.064 9.064 8.717 0.347 RESID 59 (D): N 113.824 113.824 116.230 -2.406 RESID 59 (D): HA 4.537 4.537 4.540 -0.003 RESID 59 (D): C 177.499 177.499 177.193 0.306 RESID 59 (D): CA 55.653 55.653 56.022 -0.369 RESID 59 (D): CB 39.734 39.734 40.662 -0.928 RESID 59 (D): H 8.256 8.256 8.558 -0.302 RESID 60 (R): N 118.041 118.041 118.231 -0.190 RESID 60 (R): HA 4.291 4.291 4.561 -0.270 RESID 60 (R): C 174.918 174.918 174.827 0.091 RESID 60 (R): CA 56.144 56.144 55.975 0.169 RESID 60 (R): CB 31.009 31.009 31.511 -0.502 RESID 60 (R): H 7.931 7.931 7.765 0.166 RESID 61 (I): N 118.787 118.787 120.449 -1.662 RESID 61 (I): HA 4.117 4.117 4.616 -0.499 RESID 61 (I): C 175.243 175.243 175.483 -0.240 RESID 61 (I): CA 60.413 60.413 59.916 0.497 RESID 61 (I): CB 38.428 38.428 40.103 -1.675 RESID 61 (I): H 7.463 7.463 7.425 0.038 RESID 62 (I): N 127.975 127.975 126.394 1.581 RESID 62 (I): HA 4.156 4.156 4.389 -0.233 RESID 62 (I): C 175.867 175.867 174.909 0.958 RESID 62 (I): CA 60.436 60.436 59.945 0.491 RESID 62 (I): CB 38.319 38.319 38.015 0.304 RESID 62 (I): H 8.773 8.773 8.908 -0.135 RESID 63 (W): N 131.233 131.233 130.165 1.068 RESID 63 (W): HA 4.562 4.562 4.808 -0.246 RESID 63 (W): C 174.859 174.859 174.585 0.274 RESID 63 (W): CA 55.542 55.542 55.736 -0.195 RESID 63 (W): CB 28.659 28.659 29.402 -0.743 RESID 63 (W): H 8.506 8.506 8.433 0.073 RESID 64 (P): HA 4.549 4.549 4.470 0.079 RESID 64 (P): C 176.966 176.966 175.709 1.257 RESID 64 (P): CA 63.131 63.131 63.619 -0.488 RESID 64 (P): CB 32.025 32.025 31.827 0.198 RESID 65 (L): N 121.886 121.886 127.624 -5.738 RESID 65 (L): HA 4.333 4.333 4.359 -0.026 RESID 65 (L): C 177.243 177.243 176.826 0.417 RESID 65 (L): CA 55.492 55.492 55.594 -0.102 RESID 65 (L): CB 42.370 42.370 42.646 -0.276 RESID 65 (L): H 8.426 8.426 7.982 0.444 RESID 66 (D): N 120.509 120.509 122.669 -2.160 RESID 66 (D): HA 4.578 4.578 4.367 0.211 RESID 66 (D): C 176.402 176.402 175.538 0.864 RESID 66 (D): CA 54.249 54.249 55.946 -1.697 RESID 66 (D): CB 41.156 41.156 40.912 0.244 RESID 66 (D): H 8.348 8.348 8.921 -0.573 RESID 67 (K): N 121.925 121.925 118.319 3.606 RESID 67 (K): HA 4.278 4.278 4.097 0.181 RESID 67 (K): C 177.158 177.158 175.692 1.466 RESID 67 (K): CA 56.599 56.599 57.024 -0.425 RESID 67 (K): CB 32.753 32.753 32.962 -0.209 RESID 67 (K): H 8.327 8.327 8.287 0.040 RESID 68 (G): N 109.417 109.417 109.465 -0.048 RESID 68 (G): C 174.413 174.413 174.421 -0.008 RESID 68 (G): CA 45.623 45.623 45.049 0.574 RESID 68 (G): H 8.558 8.558 8.423 0.135 RESID 69 (L): N 120.937 120.937 118.634 2.303 RESID 69 (L): HA 4.255 4.255 3.913 0.342 RESID 69 (L): C 177.559 177.559 175.260 2.299 RESID 69 (L): CA 55.326 55.326 56.306 -0.980 RESID 69 (L): CB 42.169 42.169 40.890 1.279 RESID 69 (L): H 7.972 7.972 8.317 -0.345 RESID 70 (E): N 120.764 120.764 120.367 0.397 RESID 70 (E): HA 4.126 4.126 4.520 -0.394 RESID 70 (E): C 176.435 176.435 174.705 1.730 RESID 70 (E): CA 57.150 57.150 56.327 0.823 RESID 70 (E): CB 29.859 29.859 31.605 -1.746 RESID 70 (E): H 8.443 8.443 7.867 0.576 RESID 71 (H): N 119.554 119.554 125.059 -5.505 RESID 71 (H): HA 4.598 4.598 4.866 -0.268 RESID 71 (H): C 174.001 174.001 176.237 -2.236 RESID 71 (H): CA 56.078 56.078 55.827 0.251 RESID 71 (H): CB 30.551 30.551 30.589 -0.038 RESID 71 (H): H 8.223 8.223 8.946 -0.723 RESID 72 (H): N 125.509 125.509 122.322 3.187 RESID 72 (H): HA 4.414 4.414 4.332 0.082 RESID 72 (H): C 179.225 179.225 174.831 4.394 RESID 72 (H): CA 57.363 57.363 58.159 -0.796 RESID 72 (H): CB 30.450 30.450 29.814 0.636 RESID 72 (H): H 8.101 8.101 9.345 -1.244 RESID 73 (H): HA 4.544 4.544 4.460 0.084 RESID 73 (H): CA 56.078 56.078 56.564 -0.486 RESID 73 (H): CB 30.551 30.551 30.527 0.024 RESID 74 (H): N 120.202 120.202 119.866 0.336 RESID 74 (H): HA 4.202 4.202 4.482 -0.280 RESID 74 (H): CA 56.035 56.035 55.267 0.768 RESID 74 (H): CB 30.232 30.232 30.511 -0.279 RESID 74 (H): H 8.189 8.189 7.436 0.753 RESID 75 (H): N 120.367 120.367 125.140 -4.773 RESID 75 (H): HA 4.423 4.423 4.243 0.180 RESID 75 (H): CA 55.515 55.515 56.740 -1.225 RESID 75 (H): CB 33.268 33.268 30.160 3.108 RESID 75 (H): H 8.258 8.258 8.295 -0.037 N HA C CA CB H RESID 3 (M): 0.965 0.026 2.046 -0.856 0.270 0.645 RESID 4 (E): -4.340 -0.063 -0.882 0.438 -0.329 -0.145 RESID 5 (P): ----- 0.035 0.754 0.170 0.955 ----- RESID 6 (C): 0.195 0.024 0.774 0.094 1.812 0.478 RESID 7 (L): 7.669 0.400 0.982 -0.864 2.240 0.526 RESID 8 (T): 5.488 -0.259 -1.020 0.748 -0.152 0.514 RESID 9 (G): -0.819 ----- 0.317 -0.574 ----- -0.064 RESID 10 (T): -2.340 -0.023 -0.617 0.285 0.851 0.371 RESID 11 (K): -1.460 0.050 -0.112 0.489 -0.352 -0.009 RESID 12 (V): -1.461 0.220 0.111 0.358 0.913 -0.036 RESID 13 (K): -2.188 0.122 -0.209 0.623 0.464 -0.407 RESID 14 (V): -3.719 0.188 1.818 -0.581 0.342 -0.050 RESID 15 (K): -3.105 -0.291 0.916 2.355 -0.387 0.245 RESID 16 (Y): 4.889 -0.264 2.019 3.226 2.111 0.589 RESID 17 (G): 7.284 ----- 1.169 -1.327 ----- 0.073 RESID 18 (R): -3.035 0.081 -0.057 0.399 1.604 0.050 RESID 19 (G): -5.882 ----- 0.868 -0.421 ----- 0.169 RESID 20 (K): ----- -0.116 0.480 1.643 0.068 -1.726 RESID 21 (T): -7.403 0.217 0.434 -1.949 0.006 0.277 RESID 22 (Q): 0.872 0.032 -0.041 0.839 2.618 0.114 RESID 23 (K): 2.415 -0.004 -0.022 -0.404 1.293 0.585 RESID 24 (I): -0.019 -0.219 0.320 -0.388 0.092 -0.243 RESID 25 (Y): -2.150 0.404 1.065 0.113 0.978 -0.425 RESID 26 (E): 1.830 -0.504 0.568 1.754 -0.937 0.158 RESID 27 (A): -2.886 -0.081 -0.463 1.098 1.874 -0.355 RESID 28 (S): -1.373 -0.083 0.642 -0.289 0.010 -0.206 RESID 29 (I): -3.527 0.377 0.628 0.472 1.543 -0.528 RESID 30 (K): 0.330 0.131 0.628 1.041 -0.509 0.922 RESID 31 (S): -1.091 0.071 0.474 0.137 0.207 -0.362 RESID 32 (T): -4.096 0.697 -0.182 -0.443 0.994 -0.126 RESID 33 (E): 0.058 -0.027 -1.126 0.517 -0.277 0.001 RESID 34 (I): 0.939 0.042 0.539 -0.088 -0.461 -0.062 RESID 35 (D): -0.089 -0.009 -0.004 0.163 0.461 -0.226 RESID 36 (D): 2.335 -0.046 -0.116 0.153 -0.795 0.093 RESID 37 (G): -1.623 ----- -0.199 0.448 ----- -0.233 RESID 38 (E): 1.108 0.015 -0.530 -0.021 0.249 0.067 RESID 39 (V): 0.813 -0.378 0.252 1.408 -0.600 -0.228 RESID 40 (L): -1.842 -0.027 0.363 -0.272 2.271 -0.140 RESID 41 (Y): -1.122 0.216 -0.397 -0.054 0.011 -0.195 RESID 42 (L): 4.214 -0.542 0.833 0.389 -3.366 -0.548 RESID 43 (V): -0.123 0.165 -0.198 -0.576 -0.501 -0.067 RESID 44 (H): -0.050 ----- 0.344 1.748 -1.251 -0.438 RESID 45 (Y): 5.421 -0.597 -1.156 1.254 -0.249 0.068 RESID 46 (Y): -0.150 -0.287 ----- 2.101 -0.361 -0.389 RESID 47 (G): ----- ----- ----- -1.019 ----- ----- RESID 48 (W): -4.795 ----- ----- -1.247 0.833 -0.031 RESID 50 (V): ----- 0.409 ----- -1.337 0.174 ----- RESID 51 (R): ----- -0.015 -1.625 -0.982 -0.133 ----- RESID 52 (Y): 2.769 0.531 ----- -3.565 1.560 -1.196 RESID 53 (D): 0.870 -0.135 ----- 0.693 -2.127 -0.314 RESID 54 (E): -2.958 0.135 0.111 -0.019 0.066 -0.497 RESID 55 (W): 1.590 -0.428 0.544 -0.131 -1.514 0.185 RESID 56 (V): 1.396 0.349 1.265 0.095 0.751 0.979 RESID 57 (K): -2.810 0.020 0.330 1.101 -0.404 0.090 RESID 58 (A): -6.239 0.026 0.196 0.273 0.597 0.347 RESID 59 (D): -2.406 -0.003 0.306 -0.369 -0.928 -0.302 RESID 60 (R): -0.190 -0.270 0.091 0.169 -0.502 0.166 RESID 61 (I): -1.662 -0.499 -0.240 0.497 -1.675 0.038 RESID 62 (I): 1.581 -0.233 0.958 0.491 0.304 -0.135 RESID 63 (W): 1.068 -0.246 0.274 -0.195 -0.743 0.073 RESID 64 (P): ----- 0.079 1.257 -0.488 0.198 ----- RESID 65 (L): -5.738 -0.026 0.417 -0.102 -0.276 0.444 RESID 66 (D): -2.160 0.211 0.864 -1.697 0.244 -0.573 RESID 67 (K): 3.606 0.181 1.466 -0.425 -0.209 0.040 RESID 68 (G): -0.048 ----- -0.008 0.574 ----- 0.135 RESID 69 (L): 2.303 0.342 2.299 -0.980 1.279 -0.345 RESID 70 (E): 0.397 -0.394 1.730 0.823 -1.746 0.576 RESID 71 (H): -5.505 -0.268 -2.236 0.251 -0.038 -0.723 RESID 72 (H): 3.187 0.082 4.394 -0.796 0.636 -1.244 RESID 73 (H): ----- 0.084 ----- -0.486 0.024 ----- RESID 74 (H): 0.336 -0.280 ----- 0.768 -0.279 0.753 RESID 75 (H): -4.773 0.180 ----- -1.225 3.108 -0.037 DATA CS_STAT_INFO N RMS: 3.174 ppm Count: 66 Average Difference: 0.456 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 76 Average Difference: -0.018 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 64 Average Difference: -0.384 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 73 Average Difference: -0.081 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 67 Average Difference: -0.189 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 67 Average Difference: 0.043 +/- 0.469 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 122.510 -0.971 RESID 2 (D): HA 4.555 4.555 4.852 -0.297 RESID 2 (D): C 176.030 176.030 175.212 0.818 RESID 2 (D): CA 54.553 54.553 54.480 0.073 RESID 2 (D): CB 41.304 41.304 41.046 0.258 RESID 2 (D): H 8.515 8.515 8.448 0.067 RESID 3 (M): N 120.469 120.469 121.943 -1.474 RESID 3 (M): HA 4.472 4.472 4.759 -0.287 RESID 3 (M): C 176.040 176.040 175.119 0.921 RESID 3 (M): CA 55.373 55.373 55.791 -0.418 RESID 3 (M): CB 33.196 33.196 33.744 -0.548 RESID 3 (M): H 8.340 8.340 8.320 0.020 RESID 4 (E): N 123.512 123.512 128.025 -4.513 RESID 4 (E): HA 4.538 4.538 4.744 -0.206 RESID 4 (E): C 174.592 174.592 175.338 -0.746 RESID 4 (E): CA 54.554 54.554 53.461 1.093 RESID 4 (E): CB 29.646 29.646 30.633 -0.987 RESID 4 (E): H 8.424 8.424 8.501 -0.077 RESID 5 (P): HA 4.402 4.402 4.221 0.181 RESID 5 (P): C 176.669 176.669 176.249 0.420 RESID 5 (P): CA 63.491 63.491 64.473 -0.982 RESID 5 (P): CB 32.002 32.002 32.243 -0.241 RESID 6 (C): N 119.970 119.970 115.331 4.639 RESID 6 (C): HA 4.522 4.522 4.523 -0.001 RESID 6 (C): C 175.020 175.020 173.056 1.964 RESID 6 (C): CA 58.662 58.662 58.507 0.155 RESID 6 (C): CB 27.638 27.638 28.822 -1.184 RESID 6 (C): H 8.539 8.539 8.263 0.276 RESID 7 (L): N 125.146 125.146 121.316 3.830 RESID 7 (L): HA 4.433 4.433 4.144 0.289 RESID 7 (L): C 178.244 178.244 176.022 2.222 RESID 7 (L): CA 55.361 55.361 56.257 -0.896 RESID 7 (L): CB 42.687 42.687 40.728 1.959 RESID 7 (L): H 8.649 8.649 8.763 -0.114 RESID 8 (T): N 116.760 116.760 109.470 7.290 RESID 8 (T): HA 3.966 3.966 4.359 -0.393 RESID 8 (T): C 175.108 175.108 176.463 -1.355 RESID 8 (T): CA 64.244 64.244 62.661 1.583 RESID 8 (T): CB 69.071 69.071 69.417 -0.346 RESID 8 (T): H 8.124 8.124 7.610 0.514 RESID 9 (G): N 113.810 113.810 114.351 -0.541 RESID 9 (G): C 174.510 174.510 174.555 -0.045 RESID 9 (G): CA 45.012 45.012 45.118 -0.106 RESID 9 (G): H 9.095 9.095 8.161 0.934 RESID 10 (T): N 116.938 116.938 119.945 -3.007 RESID 10 (T): HA 4.179 4.179 4.202 -0.023 RESID 10 (T): C 173.450 173.450 173.545 -0.095 RESID 10 (T): CA 64.192 64.192 63.992 0.200 RESID 10 (T): CB 70.093 70.093 69.351 0.742 RESID 10 (T): H 8.002 8.002 7.604 0.398 RESID 11 (K): N 127.263 127.263 126.907 0.356 RESID 11 (K): HA 4.826 4.826 4.705 0.121 RESID 11 (K): C 176.157 176.157 176.030 0.127 RESID 11 (K): CA 56.741 56.741 55.166 1.575 RESID 11 (K): CB 32.555 32.555 33.459 -0.904 RESID 11 (K): H 8.514 8.514 8.170 0.344 RESID 12 (V): N 116.892 116.892 117.126 -0.234 RESID 12 (V): HA 4.590 4.590 4.354 0.236 RESID 12 (V): C 174.476 174.476 173.620 0.856 RESID 12 (V): CA 59.212 59.212 58.899 0.313 RESID 12 (V): CB 35.544 35.544 34.679 0.865 RESID 12 (V): H 8.738 8.738 8.699 0.039 RESID 13 (K): N 118.427 118.427 120.506 -2.079 RESID 13 (K): HA 5.123 5.123 5.025 0.098 RESID 13 (K): C 174.853 174.853 174.758 0.095 RESID 13 (K): CA 54.983 54.983 54.858 0.125 RESID 13 (K): CB 35.787 35.787 35.831 -0.045 RESID 13 (K): H 7.677 7.677 7.686 -0.009 RESID 14 (V): N 120.913 120.913 124.857 -3.944 RESID 14 (V): HA 4.826 4.826 4.979 -0.153 RESID 14 (V): C 175.645 175.645 174.391 1.254 RESID 14 (V): CA 60.391 60.391 60.159 0.232 RESID 14 (V): CB 36.027 36.027 34.664 1.363 RESID 14 (V): H 9.178 9.178 9.387 -0.209 RESID 15 (K): N 125.862 125.862 127.411 -1.549 RESID 15 (K): HA 4.582 4.582 4.544 0.038 RESID 15 (K): C 175.430 175.430 174.476 0.954 RESID 15 (K): CA 56.691 56.691 55.018 1.673 RESID 15 (K): CB 33.764 33.764 33.925 -0.161 RESID 15 (K): H 9.010 9.010 8.976 0.034 RESID 16 (Y): N 127.499 127.499 127.927 -0.428 RESID 16 (Y): HA 4.638 4.638 4.723 -0.085 RESID 16 (Y): C 175.096 175.096 173.667 1.429 RESID 16 (Y): CA 58.348 58.348 57.358 0.990 RESID 16 (Y): CB 42.493 42.493 40.924 1.569 RESID 16 (Y): H 9.305 9.305 8.228 1.077 RESID 17 (G): N 115.501 115.501 114.457 1.044 RESID 17 (G): C 173.380 173.380 172.505 0.875 RESID 17 (G): CA 44.216 44.216 44.396 -0.180 RESID 17 (G): H 8.383 8.383 8.455 -0.072 RESID 18 (R): N 117.847 117.847 122.967 -5.120 RESID 18 (R): HA 4.605 4.605 4.556 0.049 RESID 18 (R): C 175.941 175.941 176.063 -0.122 RESID 18 (R): CA 55.340 55.340 55.164 0.176 RESID 18 (R): CB 33.186 33.186 33.108 0.078 RESID 18 (R): H 8.305 8.305 8.068 0.237 RESID 19 (G): N 110.572 110.572 110.032 0.540 RESID 19 (G): C 176.227 176.227 175.158 1.069 RESID 19 (G): CA 45.890 45.890 46.850 -0.960 RESID 19 (G): H 8.857 8.857 8.496 0.361 RESID 20 (K): HA 4.184 4.184 4.355 -0.171 RESID 20 (K): C 177.694 177.694 177.475 0.219 RESID 20 (K): CA 58.379 58.379 57.324 1.056 RESID 20 (K): CB 32.493 32.493 32.462 0.031 RESID 20 (K): H 6.723 6.723 7.900 -1.177 RESID 21 (T): N 108.329 108.329 117.408 -9.079 RESID 21 (T): HA 4.437 4.437 4.312 0.125 RESID 21 (T): C 173.999 173.999 173.466 0.533 RESID 21 (T): CA 60.895 60.895 62.837 -1.942 RESID 21 (T): CB 68.907 68.907 67.016 1.891 RESID 21 (T): H 7.839 7.839 8.052 -0.213 RESID 22 (Q): N 123.126 123.126 124.875 -1.749 RESID 22 (Q): HA 4.430 4.430 5.380 -0.950 RESID 22 (Q): C 175.190 175.190 174.461 0.729 RESID 22 (Q): CA 56.795 56.795 54.172 2.623 RESID 22 (Q): CB 31.031 31.031 30.921 0.110 RESID 22 (Q): H 7.503 7.503 8.130 -0.627 RESID 23 (K): N 126.763 126.763 125.181 1.582 RESID 23 (K): HA 4.537 4.537 4.508 0.029 RESID 23 (K): C 174.087 174.087 173.632 0.455 RESID 23 (K): CA 54.444 54.444 54.584 -0.140 RESID 23 (K): CB 36.495 36.495 34.950 1.545 RESID 23 (K): H 8.937 8.937 8.670 0.267 RESID 24 (I): N 120.287 120.287 123.224 -2.937 RESID 24 (I): HA 4.750 4.750 4.983 -0.233 RESID 24 (I): C 175.772 175.772 175.704 0.068 RESID 24 (I): CA 59.920 59.920 59.772 0.148 RESID 24 (I): CB 39.254 39.254 39.482 -0.228 RESID 24 (I): H 7.980 7.980 8.367 -0.387 RESID 25 (Y): N 126.020 126.020 124.739 1.281 RESID 25 (Y): HA 5.071 5.071 5.017 0.054 RESID 25 (Y): C 175.859 175.859 173.549 2.310 RESID 25 (Y): CA 55.860 55.860 54.536 1.324 RESID 25 (Y): CB 42.467 42.467 39.801 2.666 RESID 25 (Y): H 8.885 8.885 9.075 -0.190 RESID 26 (E): N 121.186 121.186 120.081 1.105 RESID 26 (E): HA 4.642 4.642 5.231 -0.589 RESID 26 (E): C 176.001 176.001 175.421 0.580 RESID 26 (E): CA 57.128 57.128 55.035 2.093 RESID 26 (E): CB 30.723 30.723 31.936 -1.213 RESID 26 (E): H 8.915 8.915 8.821 0.094 RESID 27 (A): N 125.281 125.281 127.248 -1.967 RESID 27 (A): HA 4.970 4.970 4.704 0.266 RESID 27 (A): C 175.178 175.178 175.043 0.135 RESID 27 (A): CA 51.315 51.315 50.187 1.128 RESID 27 (A): CB 24.655 24.655 22.836 1.819 RESID 27 (A): H 8.834 8.834 9.013 -0.179 RESID 28 (S): N 112.133 112.133 114.597 -2.464 RESID 28 (S): HA 5.328 5.328 4.974 0.354 RESID 28 (S): C 174.404 174.404 173.853 0.551 RESID 28 (S): CA 56.133 56.133 56.402 -0.269 RESID 28 (S): CB 66.075 66.075 64.284 1.791 RESID 28 (S): H 8.529 8.529 8.474 0.055 RESID 29 (I): N 122.044 122.044 124.637 -2.593 RESID 29 (I): HA 4.142 4.142 3.852 0.290 RESID 29 (I): C 176.473 176.473 175.630 0.843 RESID 29 (I): CA 61.561 61.561 60.354 1.207 RESID 29 (I): CB 38.024 38.024 36.429 1.595 RESID 29 (I): H 8.431 8.431 8.545 -0.114 RESID 30 (K): N 128.795 128.795 127.990 0.805 RESID 30 (K): HA 4.410 4.410 4.489 -0.079 RESID 30 (K): C 176.559 176.559 176.214 0.345 RESID 30 (K): CA 57.009 57.009 55.764 1.246 RESID 30 (K): CB 33.881 33.881 34.353 -0.472 RESID 30 (K): H 9.687 9.687 8.810 0.877 RESID 31 (S): N 111.044 111.044 112.399 -1.355 RESID 31 (S): HA 4.671 4.671 4.782 -0.111 RESID 31 (S): C 172.457 172.457 172.183 0.274 RESID 31 (S): CA 57.353 57.353 57.604 -0.251 RESID 31 (S): CB 64.824 64.824 66.480 -1.656 RESID 31 (S): H 7.537 7.537 7.625 -0.088 RESID 32 (T): N 113.911 113.911 116.358 -2.447 RESID 32 (T): HA 5.564 5.564 5.108 0.456 RESID 32 (T): C 173.003 173.003 173.436 -0.433 RESID 32 (T): CA 60.589 60.589 60.939 -0.350 RESID 32 (T): CB 72.217 72.217 71.403 0.815 RESID 32 (T): H 8.237 8.237 8.396 -0.159 RESID 33 (E): N 123.514 123.514 121.294 2.220 RESID 33 (E): HA 4.628 4.628 4.687 -0.059 RESID 33 (E): C 173.487 173.487 174.652 -1.165 RESID 33 (E): CA 55.456 55.456 55.159 0.297 RESID 33 (E): CB 34.099 34.099 33.387 0.712 RESID 33 (E): H 8.970 8.970 9.256 -0.286 RESID 34 (I): N 122.095 122.095 121.184 0.911 RESID 34 (I): HA 4.735 4.735 4.965 -0.231 RESID 34 (I): C 175.620 175.620 175.170 0.450 RESID 34 (I): CA 60.047 60.047 60.205 -0.158 RESID 34 (I): CB 38.657 38.657 38.530 0.127 RESID 34 (I): H 8.505 8.505 8.538 -0.033 RESID 35 (D): N 127.840 127.840 128.259 -0.419 RESID 35 (D): HA 4.773 4.773 4.809 -0.036 RESID 35 (D): C 175.804 175.804 175.809 -0.005 RESID 35 (D): CA 53.235 53.235 53.252 -0.017 RESID 35 (D): CB 43.419 43.419 44.467 -1.048 RESID 35 (D): H 8.948 8.948 8.869 0.079 RESID 36 (D): N 127.315 127.315 125.245 2.070 RESID 36 (D): HA 4.263 4.263 4.335 -0.072 RESID 36 (D): C 175.993 175.993 176.286 -0.293 RESID 36 (D): CA 55.120 55.120 54.499 0.621 RESID 36 (D): CB 39.659 39.659 40.531 -0.872 RESID 36 (D): H 9.065 9.065 8.751 0.314 RESID 37 (G): N 103.112 103.112 103.773 -0.661 RESID 37 (G): C 173.541 173.541 173.842 -0.301 RESID 37 (G): CA 45.471 45.471 45.100 0.371 RESID 37 (G): H 8.045 8.045 8.466 -0.421 RESID 38 (E): N 121.172 121.172 120.105 1.067 RESID 38 (E): HA 4.651 4.651 4.668 -0.017 RESID 38 (E): C 174.246 174.246 175.015 -0.769 RESID 38 (E): CA 54.719 54.719 54.047 0.672 RESID 38 (E): CB 32.205 32.205 32.273 -0.068 RESID 38 (E): H 7.769 7.769 7.784 -0.015 RESID 39 (V): N 123.983 123.983 120.689 3.294 RESID 39 (V): HA 4.210 4.210 4.523 -0.313 RESID 39 (V): C 174.546 174.546 174.968 -0.422 RESID 39 (V): CA 63.041 63.041 61.948 1.093 RESID 39 (V): CB 32.269 32.269 32.002 0.267 RESID 39 (V): H 8.455 8.455 8.674 -0.219 RESID 40 (L): N 127.105 127.105 127.293 -0.188 RESID 40 (L): HA 5.092 5.092 5.300 -0.208 RESID 40 (L): C 175.819 175.819 176.016 -0.197 RESID 40 (L): CA 53.253 53.253 53.562 -0.309 RESID 40 (L): CB 46.490 46.490 44.357 2.133 RESID 40 (L): H 8.947 8.947 9.126 -0.179 RESID 41 (Y): N 119.021 119.021 121.194 -2.173 RESID 41 (Y): HA 5.107 5.107 5.022 0.085 RESID 41 (Y): C 173.968 173.968 174.563 -0.595 RESID 41 (Y): CA 56.856 56.856 57.143 -0.287 RESID 41 (Y): CB 41.142 41.142 41.289 -0.147 RESID 41 (Y): H 9.337 9.337 9.692 -0.355 RESID 42 (L): N 128.770 128.770 125.311 3.459 RESID 42 (L): HA 3.973 3.973 4.301 -0.328 RESID 42 (L): C 175.491 175.491 174.646 0.845 RESID 42 (L): CA 53.367 53.367 52.969 0.398 RESID 42 (L): CB 39.696 39.696 42.788 -3.092 RESID 42 (L): H 8.304 8.304 8.871 -0.567 RESID 43 (V): N 121.269 121.269 121.762 -0.493 RESID 43 (V): HA 4.980 4.980 4.921 0.059 RESID 43 (V): C 173.257 173.257 173.242 0.015 RESID 43 (V): CA 58.311 58.311 58.803 -0.492 RESID 43 (V): CB 34.054 34.054 35.124 -1.070 RESID 43 (V): H 8.847 8.847 8.581 0.266 RESID 44 (H): N 118.126 118.126 122.968 -4.842 RESID 44 (H): C 174.272 174.272 173.355 0.917 RESID 44 (H): CA 53.319 53.319 52.766 0.553 RESID 44 (H): CB 31.016 31.016 33.234 -2.218 RESID 44 (H): H 8.286 8.286 8.164 0.122 RESID 45 (Y): N 127.711 127.711 127.619 0.092 RESID 45 (Y): HA 4.099 4.099 4.264 -0.165 RESID 45 (Y): C 175.343 175.343 175.016 0.327 RESID 45 (Y): CA 58.240 58.240 58.733 -0.493 RESID 45 (Y): CB 37.500 37.500 36.604 0.896 RESID 45 (Y): H 8.013 8.013 8.460 -0.447 RESID 46 (Y): N 121.373 121.373 119.583 1.790 RESID 46 (Y): HA 4.214 4.214 3.884 0.330 RESID 46 (Y): CA 58.945 58.945 58.433 0.512 RESID 46 (Y): CB 38.400 38.400 36.277 2.123 RESID 46 (Y): H 7.842 7.842 7.762 0.080 RESID 47 (G): CA 45.147 45.147 44.357 0.790 RESID 48 (W): N 121.413 121.413 118.404 3.009 RESID 48 (W): CA 55.966 55.966 55.720 0.246 RESID 48 (W): CB 30.399 30.399 30.948 -0.549 RESID 48 (W): H 8.105 8.105 8.436 -0.331 RESID 50 (V): HA 4.174 4.174 4.230 -0.056 RESID 50 (V): CA 62.883 62.883 63.987 -1.104 RESID 50 (V): CB 32.224 32.224 32.049 0.175 RESID 51 (R): HA 4.118 4.118 4.120 -0.002 RESID 51 (R): C 176.010 176.010 176.388 -0.378 RESID 51 (R): CA 57.004 57.004 57.403 -0.399 RESID 51 (R): CB 29.934 29.934 31.425 -1.491 RESID 52 (Y): N 119.263 119.263 115.135 4.128 RESID 52 (Y): HA 4.636 4.636 4.574 0.062 RESID 52 (Y): CA 58.000 58.000 58.652 -0.652 RESID 52 (Y): CB 38.804 38.804 40.205 -1.401 RESID 52 (Y): H 7.860 7.860 7.709 0.151 RESID 53 (D): N 122.103 122.103 117.042 5.061 RESID 53 (D): HA 4.977 4.977 4.323 0.654 RESID 53 (D): CA 55.272 55.272 55.653 -0.381 RESID 53 (D): CB 40.304 40.304 40.760 -0.456 RESID 53 (D): H 8.014 8.014 8.009 0.005 RESID 54 (E): N 119.733 119.733 119.528 0.205 RESID 54 (E): HA 4.773 4.773 4.823 -0.050 RESID 54 (E): C 174.099 174.099 174.922 -0.823 RESID 54 (E): CA 54.878 54.878 54.782 0.096 RESID 54 (E): CB 34.131 34.131 33.480 0.651 RESID 54 (E): H 8.018 8.018 7.977 0.041 RESID 55 (W): N 124.675 124.675 123.581 1.094 RESID 55 (W): HA 5.244 5.244 5.833 -0.589 RESID 55 (W): C 177.088 177.088 176.927 0.161 RESID 55 (W): CA 56.389 56.389 56.240 0.149 RESID 55 (W): CB 29.413 29.413 30.528 -1.115 RESID 55 (W): H 8.760 8.760 8.735 0.025 RESID 56 (V): N 119.873 119.873 118.735 1.138 RESID 56 (V): HA 4.924 4.924 4.857 0.067 RESID 56 (V): C 174.866 174.866 174.596 0.270 RESID 56 (V): CA 58.968 58.968 59.438 -0.470 RESID 56 (V): CB 35.861 35.861 35.641 0.220 RESID 56 (V): H 10.006 10.006 9.137 0.869 RESID 57 (K): N 120.466 120.466 125.137 -4.671 RESID 57 (K): HA 4.865 4.865 4.970 -0.105 RESID 57 (K): C 178.120 178.120 178.126 -0.006 RESID 57 (K): CA 56.441 56.441 56.182 0.259 RESID 57 (K): CB 34.184 34.184 33.864 0.320 RESID 57 (K): H 8.361 8.361 8.636 -0.275 RESID 58 (A): N 120.318 120.318 126.242 -5.924 RESID 58 (A): HA 4.154 4.154 4.124 0.030 RESID 58 (A): C 179.508 179.508 179.107 0.401 RESID 58 (A): CA 55.689 55.689 55.674 0.015 RESID 58 (A): CB 19.474 19.474 18.653 0.821 RESID 58 (A): H 9.064 9.064 8.834 0.230 RESID 59 (D): N 113.824 113.824 117.016 -3.192 RESID 59 (D): HA 4.537 4.537 4.468 0.069 RESID 59 (D): C 177.499 177.499 177.292 0.207 RESID 59 (D): CA 55.653 55.653 56.254 -0.601 RESID 59 (D): CB 39.734 39.734 40.492 -0.758 RESID 59 (D): H 8.256 8.256 8.554 -0.298 RESID 60 (R): N 118.041 118.041 118.048 -0.007 RESID 60 (R): HA 4.291 4.291 4.361 -0.070 RESID 60 (R): C 174.918 174.918 175.061 -0.143 RESID 60 (R): CA 56.144 56.144 55.239 0.906 RESID 60 (R): CB 31.009 31.009 31.014 -0.005 RESID 60 (R): H 7.931 7.931 7.737 0.194 RESID 61 (I): N 118.787 118.787 119.229 -0.442 RESID 61 (I): HA 4.117 4.117 4.532 -0.415 RESID 61 (I): C 175.243 175.243 175.669 -0.426 RESID 61 (I): CA 60.413 60.413 60.223 0.190 RESID 61 (I): CB 38.428 38.428 39.982 -1.554 RESID 61 (I): H 7.463 7.463 7.469 -0.006 RESID 62 (I): N 127.975 127.975 125.472 2.503 RESID 62 (I): HA 4.156 4.156 4.282 -0.126 RESID 62 (I): C 175.867 175.867 174.274 1.593 RESID 62 (I): CA 60.436 60.436 59.750 0.686 RESID 62 (I): CB 38.319 38.319 38.586 -0.267 RESID 62 (I): H 8.773 8.773 8.871 -0.098 RESID 63 (W): N 131.233 131.233 129.886 1.347 RESID 63 (W): HA 4.562 4.562 4.909 -0.347 RESID 63 (W): C 174.859 174.859 174.496 0.363 RESID 63 (W): CA 55.542 55.542 55.349 0.193 RESID 63 (W): CB 28.659 28.659 30.039 -1.380 RESID 63 (W): H 8.506 8.506 8.504 0.002 RESID 64 (P): HA 4.549 4.549 4.546 0.003 RESID 64 (P): C 176.966 176.966 175.773 1.193 RESID 64 (P): CA 63.131 63.131 63.340 -0.209 RESID 64 (P): CB 32.025 32.025 31.696 0.329 RESID 65 (L): N 121.886 121.886 125.740 -3.854 RESID 65 (L): HA 4.333 4.333 4.330 0.003 RESID 65 (L): C 177.243 177.243 175.558 1.685 RESID 65 (L): CA 55.492 55.492 55.038 0.454 RESID 65 (L): CB 42.370 42.370 43.231 -0.861 RESID 65 (L): H 8.426 8.426 8.068 0.358 RESID 66 (D): N 120.509 120.509 119.285 1.224 RESID 66 (D): HA 4.578 4.578 4.404 0.174 RESID 66 (D): C 176.402 176.402 175.902 0.500 RESID 66 (D): CA 54.249 54.249 55.285 -1.036 RESID 66 (D): CB 41.156 41.156 40.784 0.372 RESID 66 (D): H 8.348 8.348 8.609 -0.261 RESID 67 (K): N 121.925 121.925 119.504 2.421 RESID 67 (K): HA 4.278 4.278 4.187 0.091 RESID 67 (K): C 177.158 177.158 178.299 -1.141 RESID 67 (K): CA 56.599 56.599 57.746 -1.147 RESID 67 (K): CB 32.753 32.753 33.107 -0.354 RESID 67 (K): H 8.327 8.327 8.017 0.310 RESID 68 (G): N 109.417 109.417 107.354 2.063 RESID 68 (G): C 174.413 174.413 173.878 0.535 RESID 68 (G): CA 45.623 45.623 46.103 -0.480 RESID 68 (G): H 8.558 8.558 8.087 0.471 RESID 69 (L): N 120.937 120.937 123.132 -2.195 RESID 69 (L): HA 4.255 4.255 4.750 -0.495 RESID 69 (L): C 177.559 177.559 176.232 1.327 RESID 69 (L): CA 55.326 55.326 53.255 2.071 RESID 69 (L): CB 42.169 42.169 41.856 0.313 RESID 69 (L): H 7.972 7.972 7.855 0.117 RESID 70 (E): N 120.764 120.764 122.260 -1.496 RESID 70 (E): HA 4.126 4.126 4.156 -0.030 RESID 70 (E): C 176.435 176.435 176.712 -0.277 RESID 70 (E): CA 57.150 57.150 58.098 -0.948 RESID 70 (E): CB 29.859 29.859 29.800 0.059 RESID 70 (E): H 8.443 8.443 8.749 -0.306 RESID 71 (H): N 119.554 119.554 118.190 1.364 RESID 71 (H): HA 4.598 4.598 4.560 0.038 RESID 71 (H): C 174.001 174.001 173.887 0.114 RESID 71 (H): CA 56.078 56.078 55.155 0.923 RESID 71 (H): CB 30.551 30.551 28.322 2.229 RESID 71 (H): H 8.223 8.223 8.030 0.193 RESID 72 (H): N 125.509 125.509 120.420 5.089 RESID 72 (H): HA 4.414 4.414 4.395 0.019 RESID 72 (H): C 179.225 179.225 174.544 4.681 RESID 72 (H): CA 57.363 57.363 56.488 0.875 RESID 72 (H): CB 30.450 30.450 30.884 -0.434 RESID 72 (H): H 8.101 8.101 7.761 0.340 RESID 73 (H): HA 4.544 4.544 4.516 0.028 RESID 73 (H): CA 56.078 56.078 56.028 0.050 RESID 73 (H): CB 30.551 30.551 29.123 1.428 RESID 74 (H): N 120.202 120.202 122.381 -2.179 RESID 74 (H): HA 4.202 4.202 4.725 -0.523 RESID 74 (H): CA 56.035 56.035 55.811 0.224 RESID 74 (H): CB 30.232 30.232 30.717 -0.485 RESID 74 (H): H 8.189 8.189 8.471 -0.282 RESID 75 (H): N 120.367 120.367 119.598 0.769 RESID 75 (H): HA 4.423 4.423 4.553 -0.130 RESID 75 (H): CA 55.515 55.515 56.621 -1.106 RESID 75 (H): CB 33.268 33.268 28.773 4.495 RESID 75 (H): H 8.258 8.258 8.043 0.215 N HA C CA CB H RESID 3 (M): -1.474 -0.287 0.921 -0.418 -0.548 0.020 RESID 4 (E): -4.513 -0.206 -0.746 1.093 -0.987 -0.077 RESID 5 (P): ----- 0.181 0.420 -0.982 -0.241 ----- RESID 6 (C): 4.639 -0.001 1.964 0.155 -1.184 0.276 RESID 7 (L): 3.830 0.289 2.222 -0.896 1.959 -0.114 RESID 8 (T): 7.290 -0.393 -1.355 1.583 -0.346 0.514 RESID 9 (G): -0.541 ----- -0.045 -0.106 ----- 0.934 RESID 10 (T): -3.007 -0.023 -0.095 0.200 0.742 0.398 RESID 11 (K): 0.356 0.121 0.127 1.575 -0.904 0.344 RESID 12 (V): -0.234 0.236 0.856 0.313 0.865 0.039 RESID 13 (K): -2.079 0.098 0.095 0.125 -0.045 -0.009 RESID 14 (V): -3.944 -0.153 1.254 0.232 1.363 -0.209 RESID 15 (K): -1.549 0.038 0.954 1.673 -0.161 0.034 RESID 16 (Y): -0.428 -0.085 1.429 0.990 1.569 1.077 RESID 17 (G): 1.044 ----- 0.875 -0.180 ----- -0.072 RESID 18 (R): -5.120 0.049 -0.122 0.176 0.078 0.237 RESID 19 (G): 0.540 ----- 1.069 -0.960 ----- 0.361 RESID 20 (K): ----- -0.171 0.219 1.056 0.031 -1.177 RESID 21 (T): -9.079 0.125 0.533 -1.942 1.891 -0.213 RESID 22 (Q): -1.749 -0.950 0.729 2.623 0.110 -0.627 RESID 23 (K): 1.582 0.029 0.455 -0.140 1.545 0.267 RESID 24 (I): -2.937 -0.233 0.068 0.148 -0.228 -0.387 RESID 25 (Y): 1.281 0.054 2.310 1.324 2.666 -0.190 RESID 26 (E): 1.105 -0.589 0.580 2.093 -1.213 0.094 RESID 27 (A): -1.967 0.266 0.135 1.128 1.819 -0.179 RESID 28 (S): -2.464 0.354 0.551 -0.269 1.791 0.055 RESID 29 (I): -2.593 0.290 0.843 1.207 1.595 -0.114 RESID 30 (K): 0.805 -0.079 0.345 1.246 -0.472 0.877 RESID 31 (S): -1.355 -0.111 0.274 -0.251 -1.656 -0.088 RESID 32 (T): -2.447 0.456 -0.433 -0.350 0.815 -0.159 RESID 33 (E): 2.220 -0.059 -1.165 0.297 0.712 -0.286 RESID 34 (I): 0.911 -0.231 0.450 -0.158 0.127 -0.033 RESID 35 (D): -0.419 -0.036 -0.005 -0.017 -1.048 0.079 RESID 36 (D): 2.070 -0.072 -0.293 0.621 -0.872 0.314 RESID 37 (G): -0.661 ----- -0.301 0.371 ----- -0.421 RESID 38 (E): 1.067 -0.017 -0.769 0.672 -0.068 -0.015 RESID 39 (V): 3.294 -0.313 -0.422 1.093 0.267 -0.219 RESID 40 (L): -0.188 -0.208 -0.197 -0.309 2.133 -0.179 RESID 41 (Y): -2.173 0.085 -0.595 -0.287 -0.147 -0.355 RESID 42 (L): 3.459 -0.328 0.845 0.398 -3.092 -0.567 RESID 43 (V): -0.493 0.059 0.015 -0.492 -1.070 0.266 RESID 44 (H): -4.842 ----- 0.917 0.553 -2.218 0.122 RESID 45 (Y): 0.092 -0.165 0.327 -0.493 0.896 -0.447 RESID 46 (Y): 1.790 0.330 ----- 0.512 2.123 0.080 RESID 47 (G): ----- ----- ----- 0.790 ----- ----- RESID 48 (W): 3.009 ----- ----- 0.246 -0.549 -0.331 RESID 50 (V): ----- -0.056 ----- -1.104 0.175 ----- RESID 51 (R): ----- -0.002 -0.378 -0.399 -1.491 ----- RESID 52 (Y): 4.128 0.062 ----- -0.652 -1.401 0.151 RESID 53 (D): 5.061 0.654 ----- -0.381 -0.456 0.005 RESID 54 (E): 0.205 -0.050 -0.823 0.096 0.651 0.041 RESID 55 (W): 1.094 -0.589 0.161 0.149 -1.115 0.025 RESID 56 (V): 1.138 0.067 0.270 -0.470 0.220 0.869 RESID 57 (K): -4.671 -0.105 -0.006 0.259 0.320 -0.275 RESID 58 (A): -5.924 0.030 0.401 0.015 0.821 0.230 RESID 59 (D): -3.192 0.069 0.207 -0.601 -0.758 -0.298 RESID 60 (R): -0.007 -0.070 -0.143 0.906 -0.005 0.194 RESID 61 (I): -0.442 -0.415 -0.426 0.190 -1.554 -0.006 RESID 62 (I): 2.503 -0.126 1.593 0.686 -0.267 -0.098 RESID 63 (W): 1.347 -0.347 0.363 0.193 -1.380 0.002 RESID 64 (P): ----- 0.003 1.193 -0.209 0.329 ----- RESID 65 (L): -3.854 0.003 1.685 0.454 -0.861 0.358 RESID 66 (D): 1.224 0.174 0.500 -1.036 0.372 -0.261 RESID 67 (K): 2.421 0.091 -1.141 -1.147 -0.354 0.310 RESID 68 (G): 2.063 ----- 0.535 -0.480 ----- 0.471 RESID 69 (L): -2.195 -0.495 1.327 2.071 0.313 0.117 RESID 70 (E): -1.496 -0.030 -0.277 -0.948 0.059 -0.306 RESID 71 (H): 1.364 0.038 0.114 0.923 2.229 0.193 RESID 72 (H): 5.089 0.019 4.681 0.875 -0.434 0.340 RESID 73 (H): ----- 0.028 ----- 0.050 1.428 ----- RESID 74 (H): -2.179 -0.523 ----- 0.224 -0.485 -0.282 RESID 75 (H): 0.769 -0.130 ----- -1.106 4.495 0.215 DATA CS_STAT_INFO N RMS: 2.912 ppm Count: 66 Average Difference: 0.188 +/- 2.928 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 76 Average Difference: 0.035 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 64 Average Difference: -0.405 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 73 Average Difference: -0.204 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 67 Average Difference: -0.137 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 67 Average Difference: -0.030 +/- 0.370 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 123.842 -2.303 RESID 2 (D): HA 4.555 4.555 4.643 -0.088 RESID 2 (D): C 176.030 176.030 175.938 0.092 RESID 2 (D): CA 54.553 54.553 54.708 -0.155 RESID 2 (D): CB 41.304 41.304 41.667 -0.363 RESID 2 (D): H 8.515 8.515 8.475 0.040 RESID 3 (M): N 120.469 120.469 117.945 2.524 RESID 3 (M): HA 4.472 4.472 4.463 0.009 RESID 3 (M): C 176.040 176.040 173.962 2.078 RESID 3 (M): CA 55.373 55.373 55.421 -0.048 RESID 3 (M): CB 33.196 33.196 33.909 -0.713 RESID 3 (M): H 8.340 8.340 7.597 0.743 RESID 4 (E): N 123.512 123.512 124.497 -0.985 RESID 4 (E): HA 4.538 4.538 4.832 -0.294 RESID 4 (E): C 174.592 174.592 174.274 0.318 RESID 4 (E): CA 54.554 54.554 54.000 0.554 RESID 4 (E): CB 29.646 29.646 31.085 -1.439 RESID 4 (E): H 8.424 8.424 8.361 0.063 RESID 5 (P): HA 4.402 4.402 4.213 0.189 RESID 5 (P): C 176.669 176.669 175.917 0.752 RESID 5 (P): CA 63.491 63.491 63.733 -0.242 RESID 5 (P): CB 32.002 32.002 31.382 0.620 RESID 6 (C): N 119.970 119.970 122.308 -2.338 RESID 6 (C): HA 4.522 4.522 4.534 -0.012 RESID 6 (C): C 175.020 175.020 173.474 1.546 RESID 6 (C): CA 58.662 58.662 57.585 1.077 RESID 6 (C): CB 27.638 27.638 30.430 -2.792 RESID 6 (C): H 8.539 8.539 8.109 0.430 RESID 7 (L): N 125.146 125.146 120.060 5.086 RESID 7 (L): HA 4.433 4.433 4.208 0.225 RESID 7 (L): C 178.244 178.244 176.759 1.485 RESID 7 (L): CA 55.361 55.361 56.382 -1.021 RESID 7 (L): CB 42.687 42.687 40.822 1.865 RESID 7 (L): H 8.649 8.649 8.715 -0.066 RESID 8 (T): N 116.760 116.760 108.836 7.924 RESID 8 (T): HA 3.966 3.966 4.700 -0.734 RESID 8 (T): C 175.108 175.108 176.096 -0.988 RESID 8 (T): CA 64.244 64.244 62.338 1.906 RESID 8 (T): CB 69.071 69.071 69.130 -0.059 RESID 8 (T): H 8.124 8.124 7.565 0.559 RESID 9 (G): N 113.810 113.810 114.891 -1.081 RESID 9 (G): C 174.510 174.510 175.037 -0.527 RESID 9 (G): CA 45.012 45.012 45.075 -0.063 RESID 9 (G): H 9.095 9.095 8.750 0.345 RESID 10 (T): N 116.938 116.938 120.085 -3.147 RESID 10 (T): HA 4.179 4.179 4.210 -0.031 RESID 10 (T): C 173.450 173.450 174.067 -0.617 RESID 10 (T): CA 64.192 64.192 63.826 0.366 RESID 10 (T): CB 70.093 70.093 69.129 0.964 RESID 10 (T): H 8.002 8.002 7.809 0.193 RESID 11 (K): N 127.263 127.263 128.950 -1.687 RESID 11 (K): HA 4.826 4.826 4.912 -0.086 RESID 11 (K): C 176.157 176.157 175.962 0.195 RESID 11 (K): CA 56.741 56.741 55.923 0.818 RESID 11 (K): CB 32.555 32.555 32.588 -0.033 RESID 11 (K): H 8.514 8.514 8.621 -0.107 RESID 12 (V): N 116.892 116.892 119.278 -2.386 RESID 12 (V): HA 4.590 4.590 4.380 0.210 RESID 12 (V): C 174.476 174.476 174.320 0.156 RESID 12 (V): CA 59.212 59.212 59.093 0.119 RESID 12 (V): CB 35.544 35.544 34.643 0.901 RESID 12 (V): H 8.738 8.738 8.993 -0.255 RESID 13 (K): N 118.427 118.427 120.033 -1.606 RESID 13 (K): HA 5.123 5.123 4.799 0.324 RESID 13 (K): C 174.853 174.853 175.110 -0.257 RESID 13 (K): CA 54.983 54.983 54.111 0.872 RESID 13 (K): CB 35.787 35.787 34.964 0.823 RESID 13 (K): H 7.677 7.677 8.320 -0.643 RESID 14 (V): N 120.913 120.913 123.442 -2.529 RESID 14 (V): HA 4.826 4.826 4.806 0.020 RESID 14 (V): C 175.645 175.645 174.062 1.583 RESID 14 (V): CA 60.391 60.391 60.521 -0.130 RESID 14 (V): CB 36.027 36.027 34.914 1.113 RESID 14 (V): H 9.178 9.178 9.319 -0.141 RESID 15 (K): N 125.862 125.862 128.705 -2.843 RESID 15 (K): HA 4.582 4.582 4.894 -0.312 RESID 15 (K): C 175.430 175.430 174.134 1.296 RESID 15 (K): CA 56.691 56.691 55.140 1.551 RESID 15 (K): CB 33.764 33.764 34.302 -0.538 RESID 15 (K): H 9.010 9.010 9.049 -0.039 RESID 16 (Y): N 127.499 127.499 127.069 0.430 RESID 16 (Y): HA 4.638 4.638 4.668 -0.030 RESID 16 (Y): C 175.096 175.096 173.835 1.261 RESID 16 (Y): CA 58.348 58.348 57.255 1.093 RESID 16 (Y): CB 42.493 42.493 41.538 0.955 RESID 16 (Y): H 9.305 9.305 9.058 0.247 RESID 17 (G): N 115.501 115.501 112.898 2.603 RESID 17 (G): C 173.380 173.380 172.228 1.152 RESID 17 (G): CA 44.216 44.216 45.416 -1.200 RESID 17 (G): H 8.383 8.383 7.880 0.503 RESID 18 (R): N 117.847 117.847 119.579 -1.732 RESID 18 (R): HA 4.605 4.605 4.778 -0.173 RESID 18 (R): C 175.941 175.941 176.950 -1.009 RESID 18 (R): CA 55.340 55.340 53.888 1.452 RESID 18 (R): CB 33.186 33.186 30.104 3.082 RESID 18 (R): H 8.305 8.305 8.439 -0.134 RESID 19 (G): N 110.572 110.572 116.181 -5.609 RESID 19 (G): C 176.227 176.227 174.564 1.663 RESID 19 (G): CA 45.890 45.890 46.555 -0.665 RESID 19 (G): H 8.857 8.857 8.776 0.081 RESID 20 (K): HA 4.184 4.184 4.250 -0.066 RESID 20 (K): C 177.694 177.694 178.161 -0.467 RESID 20 (K): CA 58.379 58.379 57.658 0.721 RESID 20 (K): CB 32.493 32.493 32.904 -0.411 RESID 20 (K): H 6.723 6.723 8.426 -1.703 RESID 21 (T): N 108.329 108.329 119.172 -10.843 RESID 21 (T): HA 4.437 4.437 4.373 0.064 RESID 21 (T): C 173.999 173.999 172.710 1.289 RESID 21 (T): CA 60.895 60.895 62.319 -1.424 RESID 21 (T): CB 68.907 68.907 67.078 1.829 RESID 21 (T): H 7.839 7.839 7.789 0.050 RESID 22 (Q): N 123.126 123.126 123.279 -0.153 RESID 22 (Q): HA 4.430 4.430 4.448 -0.018 RESID 22 (Q): C 175.190 175.190 174.300 0.890 RESID 22 (Q): CA 56.795 56.795 54.563 2.232 RESID 22 (Q): CB 31.031 31.031 30.206 0.825 RESID 22 (Q): H 7.503 7.503 7.734 -0.231 RESID 23 (K): N 126.763 126.763 127.853 -1.090 RESID 23 (K): HA 4.537 4.537 4.339 0.198 RESID 23 (K): C 174.087 174.087 174.679 -0.592 RESID 23 (K): CA 54.444 54.444 55.270 -0.826 RESID 23 (K): CB 36.495 36.495 33.659 2.836 RESID 23 (K): H 8.937 8.937 8.043 0.894 RESID 24 (I): N 120.287 120.287 126.134 -5.847 RESID 24 (I): HA 4.750 4.750 4.916 -0.166 RESID 24 (I): C 175.772 175.772 175.259 0.513 RESID 24 (I): CA 59.920 59.920 60.338 -0.418 RESID 24 (I): CB 39.254 39.254 38.375 0.879 RESID 24 (I): H 7.980 7.980 8.415 -0.435 RESID 25 (Y): N 126.020 126.020 123.726 2.294 RESID 25 (Y): HA 5.071 5.071 5.019 0.052 RESID 25 (Y): C 175.859 175.859 173.811 2.048 RESID 25 (Y): CA 55.860 55.860 53.394 2.466 RESID 25 (Y): CB 42.467 42.467 39.903 2.564 RESID 25 (Y): H 8.885 8.885 9.090 -0.205 RESID 26 (E): N 121.186 121.186 119.767 1.419 RESID 26 (E): HA 4.642 4.642 4.926 -0.284 RESID 26 (E): C 176.001 176.001 174.732 1.269 RESID 26 (E): CA 57.128 57.128 55.240 1.888 RESID 26 (E): CB 30.723 30.723 32.337 -1.614 RESID 26 (E): H 8.915 8.915 8.825 0.090 RESID 27 (A): N 125.281 125.281 126.726 -1.445 RESID 27 (A): HA 4.970 4.970 4.658 0.312 RESID 27 (A): C 175.178 175.178 175.209 -0.031 RESID 27 (A): CA 51.315 51.315 50.005 1.310 RESID 27 (A): CB 24.655 24.655 22.447 2.208 RESID 27 (A): H 8.834 8.834 8.839 -0.005 RESID 28 (S): N 112.133 112.133 113.664 -1.531 RESID 28 (S): HA 5.328 5.328 5.533 -0.205 RESID 28 (S): C 174.404 174.404 173.916 0.488 RESID 28 (S): CA 56.133 56.133 55.960 0.173 RESID 28 (S): CB 66.075 66.075 65.485 0.590 RESID 28 (S): H 8.529 8.529 8.477 0.052 RESID 29 (I): N 122.044 122.044 125.357 -3.313 RESID 29 (I): HA 4.142 4.142 3.814 0.328 RESID 29 (I): C 176.473 176.473 175.935 0.538 RESID 29 (I): CA 61.561 61.561 60.878 0.683 RESID 29 (I): CB 38.024 38.024 36.330 1.694 RESID 29 (I): H 8.431 8.431 8.723 -0.292 RESID 30 (K): N 128.795 128.795 128.232 0.563 RESID 30 (K): HA 4.410 4.410 4.386 0.024 RESID 30 (K): C 176.559 176.559 176.126 0.433 RESID 30 (K): CA 57.009 57.009 56.016 0.993 RESID 30 (K): CB 33.881 33.881 34.607 -0.726 RESID 30 (K): H 9.687 9.687 8.903 0.784 RESID 31 (S): N 111.044 111.044 112.036 -0.992 RESID 31 (S): HA 4.671 4.671 4.950 -0.279 RESID 31 (S): C 172.457 172.457 172.637 -0.180 RESID 31 (S): CA 57.353 57.353 57.301 0.052 RESID 31 (S): CB 64.824 64.824 66.944 -2.119 RESID 31 (S): H 7.537 7.537 7.915 -0.378 RESID 32 (T): N 113.911 113.911 116.029 -2.118 RESID 32 (T): HA 5.564 5.564 5.104 0.460 RESID 32 (T): C 173.003 173.003 173.105 -0.102 RESID 32 (T): CA 60.589 60.589 61.379 -0.790 RESID 32 (T): CB 72.217 72.217 71.833 0.384 RESID 32 (T): H 8.237 8.237 8.312 -0.075 RESID 33 (E): N 123.514 123.514 122.210 1.304 RESID 33 (E): HA 4.628 4.628 4.642 -0.014 RESID 33 (E): C 173.487 173.487 173.613 -0.126 RESID 33 (E): CA 55.456 55.456 54.725 0.731 RESID 33 (E): CB 34.099 34.099 32.891 1.208 RESID 33 (E): H 8.970 8.970 9.403 -0.433 RESID 34 (I): N 122.095 122.095 121.243 0.852 RESID 34 (I): HA 4.735 4.735 5.079 -0.344 RESID 34 (I): C 175.620 175.620 175.451 0.169 RESID 34 (I): CA 60.047 60.047 60.377 -0.330 RESID 34 (I): CB 38.657 38.657 39.099 -0.442 RESID 34 (I): H 8.505 8.505 8.540 -0.035 RESID 35 (D): N 127.840 127.840 128.136 -0.296 RESID 35 (D): HA 4.773 4.773 4.854 -0.081 RESID 35 (D): C 175.804 175.804 175.836 -0.032 RESID 35 (D): CA 53.235 53.235 53.286 -0.051 RESID 35 (D): CB 43.419 43.419 44.210 -0.791 RESID 35 (D): H 8.948 8.948 9.116 -0.168 RESID 36 (D): N 127.315 127.315 125.882 1.433 RESID 36 (D): HA 4.263 4.263 4.327 -0.064 RESID 36 (D): C 175.993 175.993 176.165 -0.172 RESID 36 (D): CA 55.120 55.120 54.530 0.590 RESID 36 (D): CB 39.659 39.659 40.624 -0.966 RESID 36 (D): H 9.065 9.065 8.846 0.219 RESID 37 (G): N 103.112 103.112 103.678 -0.566 RESID 37 (G): C 173.541 173.541 173.646 -0.105 RESID 37 (G): CA 45.471 45.471 45.018 0.453 RESID 37 (G): H 8.045 8.045 8.423 -0.378 RESID 38 (E): N 121.172 121.172 119.495 1.677 RESID 38 (E): HA 4.651 4.651 4.723 -0.072 RESID 38 (E): C 174.246 174.246 175.034 -0.788 RESID 38 (E): CA 54.719 54.719 54.080 0.639 RESID 38 (E): CB 32.205 32.205 32.396 -0.191 RESID 38 (E): H 7.769 7.769 7.928 -0.159 RESID 39 (V): N 123.983 123.983 122.090 1.893 RESID 39 (V): HA 4.210 4.210 4.802 -0.592 RESID 39 (V): C 174.546 174.546 174.996 -0.450 RESID 39 (V): CA 63.041 63.041 61.785 1.256 RESID 39 (V): CB 32.269 32.269 31.737 0.532 RESID 39 (V): H 8.455 8.455 8.795 -0.340 RESID 40 (L): N 127.105 127.105 127.447 -0.342 RESID 40 (L): HA 5.092 5.092 5.163 -0.071 RESID 40 (L): C 175.819 175.819 175.818 0.001 RESID 40 (L): CA 53.253 53.253 53.695 -0.442 RESID 40 (L): CB 46.490 46.490 44.272 2.218 RESID 40 (L): H 8.947 8.947 9.099 -0.152 RESID 41 (Y): N 119.021 119.021 120.926 -1.905 RESID 41 (Y): HA 5.107 5.107 4.937 0.170 RESID 41 (Y): C 173.968 173.968 174.280 -0.312 RESID 41 (Y): CA 56.856 56.856 56.969 -0.113 RESID 41 (Y): CB 41.142 41.142 41.269 -0.127 RESID 41 (Y): H 9.337 9.337 9.618 -0.281 RESID 42 (L): N 128.770 128.770 125.515 3.255 RESID 42 (L): HA 3.973 3.973 4.476 -0.503 RESID 42 (L): C 175.491 175.491 174.566 0.925 RESID 42 (L): CA 53.367 53.367 52.968 0.399 RESID 42 (L): CB 39.696 39.696 43.342 -3.646 RESID 42 (L): H 8.304 8.304 8.898 -0.594 RESID 43 (V): N 121.269 121.269 121.663 -0.394 RESID 43 (V): HA 4.980 4.980 4.936 0.044 RESID 43 (V): C 173.257 173.257 173.580 -0.323 RESID 43 (V): CA 58.311 58.311 59.115 -0.804 RESID 43 (V): CB 34.054 34.054 34.746 -0.692 RESID 43 (V): H 8.847 8.847 9.007 -0.160 RESID 44 (H): N 118.126 118.126 120.027 -1.901 RESID 44 (H): C 174.272 174.272 173.901 0.371 RESID 44 (H): CA 53.319 53.319 52.279 1.040 RESID 44 (H): CB 31.016 31.016 32.480 -1.464 RESID 44 (H): H 8.286 8.286 7.979 0.307 RESID 45 (Y): N 127.711 127.711 120.417 7.294 RESID 45 (Y): HA 4.099 4.099 4.706 -0.607 RESID 45 (Y): C 175.343 175.343 175.744 -0.401 RESID 45 (Y): CA 58.240 58.240 56.888 1.352 RESID 45 (Y): CB 37.500 37.500 39.668 -2.168 RESID 45 (Y): H 8.013 8.013 7.981 0.032 RESID 46 (Y): N 121.373 121.373 119.142 2.231 RESID 46 (Y): HA 4.214 4.214 5.030 -0.816 RESID 46 (Y): CA 58.945 58.945 56.736 2.209 RESID 46 (Y): CB 38.400 38.400 39.171 -0.771 RESID 46 (Y): H 7.842 7.842 7.518 0.324 RESID 47 (G): CA 45.147 45.147 45.231 -0.084 RESID 48 (W): N 121.413 121.413 122.191 -0.778 RESID 48 (W): CA 55.966 55.966 56.978 -1.012 RESID 48 (W): CB 30.399 30.399 30.879 -0.480 RESID 48 (W): H 8.105 8.105 8.265 -0.160 RESID 50 (V): HA 4.174 4.174 4.458 -0.284 RESID 50 (V): CA 62.883 62.883 63.050 -0.167 RESID 50 (V): CB 32.224 32.224 32.059 0.165 RESID 51 (R): HA 4.118 4.118 4.207 -0.089 RESID 51 (R): C 176.010 176.010 176.699 -0.689 RESID 51 (R): CA 57.004 57.004 55.592 1.412 RESID 51 (R): CB 29.934 29.934 29.916 0.018 RESID 52 (Y): N 119.263 119.263 122.885 -3.622 RESID 52 (Y): HA 4.636 4.636 4.475 0.161 RESID 52 (Y): CA 58.000 58.000 56.503 1.497 RESID 52 (Y): CB 38.804 38.804 37.648 1.155 RESID 52 (Y): H 7.860 7.860 7.670 0.190 RESID 53 (D): N 122.103 122.103 126.386 -4.283 RESID 53 (D): HA 4.977 4.977 4.932 0.045 RESID 53 (D): CA 55.272 55.272 53.449 1.823 RESID 53 (D): CB 40.304 40.304 42.468 -2.164 RESID 53 (D): H 8.014 8.014 7.802 0.212 RESID 54 (E): N 119.733 119.733 125.964 -6.231 RESID 54 (E): HA 4.773 4.773 4.618 0.155 RESID 54 (E): C 174.099 174.099 174.483 -0.384 RESID 54 (E): CA 54.878 54.878 53.680 1.198 RESID 54 (E): CB 34.131 34.131 34.069 0.062 RESID 54 (E): H 8.018 8.018 8.638 -0.620 RESID 55 (W): N 124.675 124.675 122.639 2.036 RESID 55 (W): HA 5.244 5.244 5.672 -0.428 RESID 55 (W): C 177.088 177.088 176.004 1.084 RESID 55 (W): CA 56.389 56.389 55.884 0.505 RESID 55 (W): CB 29.413 29.413 30.510 -1.097 RESID 55 (W): H 8.760 8.760 8.616 0.144 RESID 56 (V): N 119.873 119.873 117.777 2.096 RESID 56 (V): HA 4.924 4.924 4.493 0.431 RESID 56 (V): C 174.866 174.866 173.652 1.214 RESID 56 (V): CA 58.968 58.968 58.343 0.625 RESID 56 (V): CB 35.861 35.861 34.834 1.027 RESID 56 (V): H 10.006 10.006 8.924 1.082 RESID 57 (K): N 120.466 120.466 120.846 -0.380 RESID 57 (K): HA 4.865 4.865 5.059 -0.194 RESID 57 (K): C 178.120 178.120 177.857 0.263 RESID 57 (K): CA 56.441 56.441 54.791 1.650 RESID 57 (K): CB 34.184 34.184 35.366 -1.182 RESID 57 (K): H 8.361 8.361 8.345 0.016 RESID 58 (A): N 120.318 120.318 125.300 -4.982 RESID 58 (A): HA 4.154 4.154 4.009 0.145 RESID 58 (A): C 179.508 179.508 179.353 0.155 RESID 58 (A): CA 55.689 55.689 55.407 0.282 RESID 58 (A): CB 19.474 19.474 18.788 0.686 RESID 58 (A): H 9.064 9.064 8.698 0.366 RESID 59 (D): N 113.824 113.824 114.659 -0.835 RESID 59 (D): HA 4.537 4.537 4.517 0.020 RESID 59 (D): C 177.499 177.499 176.498 1.001 RESID 59 (D): CA 55.653 55.653 55.520 0.133 RESID 59 (D): CB 39.734 39.734 40.120 -0.385 RESID 59 (D): H 8.256 8.256 8.699 -0.443 RESID 60 (R): N 118.041 118.041 116.525 1.516 RESID 60 (R): HA 4.291 4.291 4.650 -0.359 RESID 60 (R): C 174.918 174.918 175.058 -0.140 RESID 60 (R): CA 56.144 56.144 53.748 2.396 RESID 60 (R): CB 31.009 31.009 30.373 0.636 RESID 60 (R): H 7.931 7.931 7.802 0.129 RESID 61 (I): N 118.787 118.787 120.655 -1.868 RESID 61 (I): HA 4.117 4.117 4.702 -0.585 RESID 61 (I): C 175.243 175.243 175.279 -0.036 RESID 61 (I): CA 60.413 60.413 60.025 0.388 RESID 61 (I): CB 38.428 38.428 40.798 -2.370 RESID 61 (I): H 7.463 7.463 7.428 0.035 RESID 62 (I): N 127.975 127.975 126.191 1.784 RESID 62 (I): HA 4.156 4.156 4.430 -0.274 RESID 62 (I): C 175.867 175.867 174.947 0.920 RESID 62 (I): CA 60.436 60.436 59.849 0.587 RESID 62 (I): CB 38.319 38.319 38.773 -0.454 RESID 62 (I): H 8.773 8.773 8.954 -0.181 RESID 63 (W): N 131.233 131.233 129.978 1.255 RESID 63 (W): HA 4.562 4.562 4.831 -0.269 RESID 63 (W): C 174.859 174.859 174.530 0.329 RESID 63 (W): CA 55.542 55.542 55.700 -0.158 RESID 63 (W): CB 28.659 28.659 28.904 -0.245 RESID 63 (W): H 8.506 8.506 8.558 -0.052 RESID 64 (P): HA 4.549 4.549 4.429 0.120 RESID 64 (P): C 176.966 176.966 175.869 1.097 RESID 64 (P): CA 63.131 63.131 63.314 -0.183 RESID 64 (P): CB 32.025 32.025 31.970 0.056 RESID 65 (L): N 121.886 121.886 127.934 -6.048 RESID 65 (L): HA 4.333 4.333 4.453 -0.120 RESID 65 (L): C 177.243 177.243 176.821 0.422 RESID 65 (L): CA 55.492 55.492 55.214 0.278 RESID 65 (L): CB 42.370 42.370 43.483 -1.113 RESID 65 (L): H 8.426 8.426 7.894 0.532 RESID 66 (D): N 120.509 120.509 124.421 -3.912 RESID 66 (D): HA 4.578 4.578 4.364 0.214 RESID 66 (D): C 176.402 176.402 175.182 1.220 RESID 66 (D): CA 54.249 54.249 56.511 -2.262 RESID 66 (D): CB 41.156 41.156 40.574 0.582 RESID 66 (D): H 8.348 8.348 8.819 -0.471 RESID 67 (K): N 121.925 121.925 118.506 3.419 RESID 67 (K): HA 4.278 4.278 3.966 0.312 RESID 67 (K): C 177.158 177.158 175.949 1.209 RESID 67 (K): CA 56.599 56.599 56.335 0.264 RESID 67 (K): CB 32.753 32.753 31.728 1.025 RESID 67 (K): H 8.327 8.327 8.163 0.164 RESID 68 (G): N 109.417 109.417 108.395 1.022 RESID 68 (G): C 174.413 174.413 175.037 -0.624 RESID 68 (G): CA 45.623 45.623 45.686 -0.063 RESID 68 (G): H 8.558 8.558 8.717 -0.159 RESID 69 (L): N 120.937 120.937 119.612 1.325 RESID 69 (L): HA 4.255 4.255 4.385 -0.130 RESID 69 (L): C 177.559 177.559 177.396 0.163 RESID 69 (L): CA 55.326 55.326 56.084 -0.758 RESID 69 (L): CB 42.169 42.169 42.124 0.045 RESID 69 (L): H 7.972 7.972 7.673 0.299 RESID 70 (E): N 120.764 120.764 116.675 4.089 RESID 70 (E): HA 4.126 4.126 4.563 -0.437 RESID 70 (E): C 176.435 176.435 174.783 1.652 RESID 70 (E): CA 57.150 57.150 55.503 1.647 RESID 70 (E): CB 29.859 29.859 32.321 -2.462 RESID 70 (E): H 8.443 8.443 7.696 0.747 RESID 71 (H): N 119.554 119.554 116.589 2.965 RESID 71 (H): HA 4.598 4.598 4.904 -0.306 RESID 71 (H): C 174.001 174.001 175.895 -1.894 RESID 71 (H): CA 56.078 56.078 54.814 1.264 RESID 71 (H): CB 30.551 30.551 32.815 -2.264 RESID 71 (H): H 8.223 8.223 8.410 -0.187 RESID 72 (H): N 125.509 125.509 119.927 5.582 RESID 72 (H): HA 4.414 4.414 4.157 0.257 RESID 72 (H): C 179.225 179.225 175.225 4.000 RESID 72 (H): CA 57.363 57.363 58.724 -1.361 RESID 72 (H): CB 30.450 30.450 30.222 0.228 RESID 72 (H): H 8.101 8.101 8.140 -0.039 RESID 73 (H): HA 4.544 4.544 4.818 -0.274 RESID 73 (H): CA 56.078 56.078 55.210 0.868 RESID 73 (H): CB 30.551 30.551 31.898 -1.347 RESID 74 (H): N 120.202 120.202 119.143 1.059 RESID 74 (H): HA 4.202 4.202 4.511 -0.309 RESID 74 (H): CA 56.035 56.035 59.184 -3.150 RESID 74 (H): CB 30.232 30.232 30.348 -0.116 RESID 74 (H): H 8.189 8.189 9.020 -0.831 RESID 75 (H): N 120.367 120.367 113.933 6.434 RESID 75 (H): HA 4.423 4.423 4.767 -0.344 RESID 75 (H): CA 55.515 55.515 56.779 -1.264 RESID 75 (H): CB 33.268 33.268 32.152 1.116 RESID 75 (H): H 8.258 8.258 8.572 -0.314 N HA C CA CB H RESID 3 (M): 2.524 0.009 2.078 -0.048 -0.713 0.743 RESID 4 (E): -0.985 -0.294 0.318 0.554 -1.439 0.063 RESID 5 (P): ----- 0.189 0.752 -0.242 0.620 ----- RESID 6 (C): -2.338 -0.012 1.546 1.077 -2.792 0.430 RESID 7 (L): 5.086 0.225 1.485 -1.021 1.865 -0.066 RESID 8 (T): 7.924 -0.734 -0.988 1.906 -0.059 0.559 RESID 9 (G): -1.081 ----- -0.527 -0.063 ----- 0.345 RESID 10 (T): -3.147 -0.031 -0.617 0.366 0.964 0.193 RESID 11 (K): -1.687 -0.086 0.195 0.818 -0.033 -0.107 RESID 12 (V): -2.386 0.210 0.156 0.119 0.901 -0.255 RESID 13 (K): -1.606 0.324 -0.257 0.872 0.823 -0.643 RESID 14 (V): -2.529 0.020 1.583 -0.130 1.113 -0.141 RESID 15 (K): -2.843 -0.312 1.296 1.551 -0.538 -0.039 RESID 16 (Y): 0.430 -0.030 1.261 1.093 0.955 0.247 RESID 17 (G): 2.603 ----- 1.152 -1.200 ----- 0.503 RESID 18 (R): -1.732 -0.173 -1.009 1.452 3.082 -0.134 RESID 19 (G): -5.609 ----- 1.663 -0.665 ----- 0.081 RESID 20 (K): ----- -0.066 -0.467 0.721 -0.411 -1.703 RESID 21 (T): -10.843 0.064 1.289 -1.424 1.829 0.050 RESID 22 (Q): -0.153 -0.018 0.890 2.232 0.825 -0.231 RESID 23 (K): -1.090 0.198 -0.592 -0.826 2.836 0.894 RESID 24 (I): -5.847 -0.166 0.513 -0.418 0.879 -0.435 RESID 25 (Y): 2.294 0.052 2.048 2.466 2.564 -0.205 RESID 26 (E): 1.419 -0.284 1.269 1.888 -1.614 0.090 RESID 27 (A): -1.445 0.312 -0.031 1.310 2.208 -0.005 RESID 28 (S): -1.531 -0.205 0.488 0.173 0.590 0.052 RESID 29 (I): -3.313 0.328 0.538 0.683 1.694 -0.292 RESID 30 (K): 0.563 0.024 0.433 0.993 -0.726 0.784 RESID 31 (S): -0.992 -0.279 -0.180 0.052 -2.119 -0.378 RESID 32 (T): -2.118 0.460 -0.102 -0.790 0.384 -0.075 RESID 33 (E): 1.304 -0.014 -0.126 0.731 1.208 -0.433 RESID 34 (I): 0.852 -0.344 0.169 -0.330 -0.442 -0.035 RESID 35 (D): -0.296 -0.081 -0.032 -0.051 -0.791 -0.168 RESID 36 (D): 1.433 -0.064 -0.172 0.590 -0.966 0.219 RESID 37 (G): -0.566 ----- -0.105 0.453 ----- -0.378 RESID 38 (E): 1.677 -0.072 -0.788 0.639 -0.191 -0.159 RESID 39 (V): 1.893 -0.592 -0.450 1.256 0.532 -0.340 RESID 40 (L): -0.342 -0.071 0.001 -0.442 2.218 -0.152 RESID 41 (Y): -1.905 0.170 -0.312 -0.113 -0.127 -0.281 RESID 42 (L): 3.255 -0.503 0.925 0.399 -3.646 -0.594 RESID 43 (V): -0.394 0.044 -0.323 -0.804 -0.692 -0.160 RESID 44 (H): -1.901 ----- 0.371 1.040 -1.464 0.307 RESID 45 (Y): 7.294 -0.607 -0.401 1.352 -2.168 0.032 RESID 46 (Y): 2.231 -0.816 ----- 2.209 -0.771 0.324 RESID 47 (G): ----- ----- ----- -0.084 ----- ----- RESID 48 (W): -0.778 ----- ----- -1.012 -0.480 -0.160 RESID 50 (V): ----- -0.284 ----- -0.167 0.165 ----- RESID 51 (R): ----- -0.089 -0.689 1.412 0.018 ----- RESID 52 (Y): -3.622 0.161 ----- 1.497 1.155 0.190 RESID 53 (D): -4.283 0.045 ----- 1.823 -2.164 0.212 RESID 54 (E): -6.231 0.155 -0.384 1.198 0.062 -0.620 RESID 55 (W): 2.036 -0.428 1.084 0.505 -1.097 0.144 RESID 56 (V): 2.096 0.431 1.214 0.625 1.027 1.082 RESID 57 (K): -0.380 -0.194 0.263 1.650 -1.182 0.016 RESID 58 (A): -4.982 0.145 0.155 0.282 0.686 0.366 RESID 59 (D): -0.835 0.020 1.001 0.133 -0.385 -0.443 RESID 60 (R): 1.516 -0.359 -0.140 2.396 0.636 0.129 RESID 61 (I): -1.868 -0.585 -0.036 0.388 -2.370 0.035 RESID 62 (I): 1.784 -0.274 0.920 0.587 -0.454 -0.181 RESID 63 (W): 1.255 -0.269 0.329 -0.158 -0.245 -0.052 RESID 64 (P): ----- 0.120 1.097 -0.183 0.056 ----- RESID 65 (L): -6.048 -0.120 0.422 0.278 -1.113 0.532 RESID 66 (D): -3.912 0.214 1.220 -2.262 0.582 -0.471 RESID 67 (K): 3.419 0.312 1.209 0.264 1.025 0.164 RESID 68 (G): 1.022 ----- -0.624 -0.063 ----- -0.159 RESID 69 (L): 1.325 -0.130 0.163 -0.758 0.045 0.299 RESID 70 (E): 4.089 -0.437 1.652 1.647 -2.462 0.747 RESID 71 (H): 2.965 -0.306 -1.894 1.264 -2.264 -0.187 RESID 72 (H): 5.582 0.257 4.000 -1.361 0.228 -0.039 RESID 73 (H): ----- -0.274 ----- 0.868 -1.347 ----- RESID 74 (H): 1.059 -0.309 ----- -3.150 -0.116 -0.831 RESID 75 (H): 6.434 -0.344 ----- -1.264 1.116 -0.314 DATA CS_STAT_INFO N RMS: 3.337 ppm Count: 66 Average Difference: 0.251 +/- 3.353 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 76 Average Difference: 0.059 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 64 Average Difference: -0.406 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 73 Average Difference: -0.365 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 67 Average Difference: 0.043 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 67 Average Difference: 0.015 +/- 0.430 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 123.551 -2.012 RESID 2 (D): HA 4.555 4.555 4.809 -0.254 RESID 2 (D): C 176.030 176.030 175.121 0.909 RESID 2 (D): CA 54.553 54.553 53.583 0.970 RESID 2 (D): CB 41.304 41.304 40.139 1.165 RESID 2 (D): H 8.515 8.515 9.142 -0.627 RESID 3 (M): N 120.469 120.469 120.471 -0.002 RESID 3 (M): HA 4.472 4.472 4.146 0.326 RESID 3 (M): C 176.040 176.040 174.412 1.628 RESID 3 (M): CA 55.373 55.373 55.975 -0.602 RESID 3 (M): CB 33.196 33.196 32.499 0.697 RESID 3 (M): H 8.340 8.340 8.280 0.060 RESID 4 (E): N 123.512 123.512 120.579 2.933 RESID 4 (E): HA 4.538 4.538 5.265 -0.727 RESID 4 (E): C 174.592 174.592 174.706 -0.114 RESID 4 (E): CA 54.554 54.554 53.465 1.089 RESID 4 (E): CB 29.646 29.646 30.215 -0.569 RESID 4 (E): H 8.424 8.424 8.364 0.060 RESID 5 (P): HA 4.402 4.402 4.555 -0.153 RESID 5 (P): C 176.669 176.669 176.772 -0.103 RESID 5 (P): CA 63.491 63.491 63.038 0.453 RESID 5 (P): CB 32.002 32.002 30.454 1.548 RESID 6 (C): N 119.970 119.970 118.874 1.096 RESID 6 (C): HA 4.522 4.522 3.953 0.569 RESID 6 (C): C 175.020 175.020 176.157 -1.137 RESID 6 (C): CA 58.662 58.662 62.288 -3.626 RESID 6 (C): CB 27.638 27.638 26.074 1.564 RESID 6 (C): H 8.539 8.539 8.634 -0.095 RESID 7 (L): N 125.146 125.146 120.243 4.903 RESID 7 (L): HA 4.433 4.433 4.615 -0.182 RESID 7 (L): C 178.244 178.244 177.183 1.061 RESID 7 (L): CA 55.361 55.361 56.501 -1.140 RESID 7 (L): CB 42.687 42.687 42.686 0.001 RESID 7 (L): H 8.649 8.649 8.334 0.315 RESID 8 (T): N 116.760 116.760 110.614 6.146 RESID 8 (T): HA 3.966 3.966 4.152 -0.186 RESID 8 (T): C 175.108 175.108 175.985 -0.877 RESID 8 (T): CA 64.244 64.244 63.774 0.470 RESID 8 (T): CB 69.071 69.071 68.991 0.080 RESID 8 (T): H 8.124 8.124 7.822 0.302 RESID 9 (G): N 113.810 113.810 114.774 -0.964 RESID 9 (G): C 174.510 174.510 174.471 0.039 RESID 9 (G): CA 45.012 45.012 45.460 -0.448 RESID 9 (G): H 9.095 9.095 9.043 0.052 RESID 10 (T): N 116.938 116.938 119.546 -2.608 RESID 10 (T): HA 4.179 4.179 4.159 0.020 RESID 10 (T): C 173.450 173.450 173.567 -0.117 RESID 10 (T): CA 64.192 64.192 63.468 0.724 RESID 10 (T): CB 70.093 70.093 69.627 0.466 RESID 10 (T): H 8.002 8.002 7.712 0.290 RESID 11 (K): N 127.263 127.263 126.485 0.778 RESID 11 (K): HA 4.826 4.826 5.044 -0.218 RESID 11 (K): C 176.157 176.157 175.536 0.621 RESID 11 (K): CA 56.741 56.741 55.064 1.677 RESID 11 (K): CB 32.555 32.555 33.358 -0.803 RESID 11 (K): H 8.514 8.514 8.313 0.201 RESID 12 (V): N 116.892 116.892 116.163 0.729 RESID 12 (V): HA 4.590 4.590 4.472 0.118 RESID 12 (V): C 174.476 174.476 174.322 0.154 RESID 12 (V): CA 59.212 59.212 59.048 0.164 RESID 12 (V): CB 35.544 35.544 35.794 -0.251 RESID 12 (V): H 8.738 8.738 9.139 -0.401 RESID 13 (K): N 118.427 118.427 119.825 -1.398 RESID 13 (K): HA 5.123 5.123 5.361 -0.238 RESID 13 (K): C 174.853 174.853 175.461 -0.608 RESID 13 (K): CA 54.983 54.983 53.816 1.167 RESID 13 (K): CB 35.787 35.787 35.041 0.746 RESID 13 (K): H 7.677 7.677 7.982 -0.305 RESID 14 (V): N 120.913 120.913 123.503 -2.590 RESID 14 (V): HA 4.826 4.826 4.453 0.373 RESID 14 (V): C 175.645 175.645 174.272 1.373 RESID 14 (V): CA 60.391 60.391 60.994 -0.603 RESID 14 (V): CB 36.027 36.027 34.994 1.033 RESID 14 (V): H 9.178 9.178 8.878 0.300 RESID 15 (K): N 125.862 125.862 127.728 -1.866 RESID 15 (K): HA 4.582 4.582 4.601 -0.019 RESID 15 (K): C 175.430 175.430 174.312 1.118 RESID 15 (K): CA 56.691 56.691 55.157 1.534 RESID 15 (K): CB 33.764 33.764 34.241 -0.477 RESID 15 (K): H 9.010 9.010 8.553 0.457 RESID 16 (Y): N 127.499 127.499 126.357 1.142 RESID 16 (Y): HA 4.638 4.638 4.747 -0.109 RESID 16 (Y): C 175.096 175.096 174.135 0.961 RESID 16 (Y): CA 58.348 58.348 57.073 1.275 RESID 16 (Y): CB 42.493 42.493 42.691 -0.198 RESID 16 (Y): H 9.305 9.305 8.271 1.034 RESID 17 (G): N 115.501 115.501 110.033 5.468 RESID 17 (G): C 173.380 173.380 171.558 1.822 RESID 17 (G): CA 44.216 44.216 45.454 -1.238 RESID 17 (G): H 8.383 8.383 8.076 0.307 RESID 18 (R): N 117.847 117.847 118.548 -0.701 RESID 18 (R): HA 4.605 4.605 4.684 -0.079 RESID 18 (R): C 175.941 175.941 176.318 -0.377 RESID 18 (R): CA 55.340 55.340 54.903 0.437 RESID 18 (R): CB 33.186 33.186 31.229 1.957 RESID 18 (R): H 8.305 8.305 8.443 -0.138 RESID 19 (G): N 110.572 110.572 115.450 -4.878 RESID 19 (G): C 176.227 176.227 175.241 0.986 RESID 19 (G): CA 45.890 45.890 46.425 -0.535 RESID 19 (G): H 8.857 8.857 8.800 0.057 RESID 20 (K): HA 4.184 4.184 4.353 -0.169 RESID 20 (K): C 177.694 177.694 177.588 0.106 RESID 20 (K): CA 58.379 58.379 57.222 1.157 RESID 20 (K): CB 32.493 32.493 32.322 0.171 RESID 20 (K): H 6.723 6.723 8.457 -1.734 RESID 21 (T): N 108.329 108.329 116.990 -8.661 RESID 21 (T): HA 4.437 4.437 4.333 0.104 RESID 21 (T): C 173.999 173.999 173.193 0.806 RESID 21 (T): CA 60.895 60.895 63.129 -2.234 RESID 21 (T): CB 68.907 68.907 68.522 0.385 RESID 21 (T): H 7.839 7.839 7.800 0.039 RESID 22 (Q): N 123.126 123.126 121.598 1.528 RESID 22 (Q): HA 4.430 4.430 4.460 -0.030 RESID 22 (Q): C 175.190 175.190 174.896 0.294 RESID 22 (Q): CA 56.795 56.795 56.048 0.747 RESID 22 (Q): CB 31.031 31.031 30.478 0.553 RESID 22 (Q): H 7.503 7.503 7.429 0.074 RESID 23 (K): N 126.763 126.763 123.596 3.167 RESID 23 (K): HA 4.537 4.537 4.519 0.018 RESID 23 (K): C 174.087 174.087 173.559 0.528 RESID 23 (K): CA 54.444 54.444 53.886 0.558 RESID 23 (K): CB 36.495 36.495 35.179 1.316 RESID 23 (K): H 8.937 8.937 8.247 0.690 RESID 24 (I): N 120.287 120.287 120.773 -0.486 RESID 24 (I): HA 4.750 4.750 4.721 0.029 RESID 24 (I): C 175.772 175.772 175.311 0.461 RESID 24 (I): CA 59.920 59.920 59.416 0.504 RESID 24 (I): CB 39.254 39.254 39.362 -0.108 RESID 24 (I): H 7.980 7.980 8.219 -0.239 RESID 25 (Y): N 126.020 126.020 125.801 0.219 RESID 25 (Y): HA 5.071 5.071 4.633 0.438 RESID 25 (Y): C 175.859 175.859 175.515 0.344 RESID 25 (Y): CA 55.860 55.860 55.697 0.163 RESID 25 (Y): CB 42.467 42.467 41.088 1.379 RESID 25 (Y): H 8.885 8.885 9.001 -0.116 RESID 26 (E): N 121.186 121.186 120.278 0.908 RESID 26 (E): HA 4.642 4.642 4.975 -0.333 RESID 26 (E): C 176.001 176.001 175.240 0.761 RESID 26 (E): CA 57.128 57.128 55.452 1.676 RESID 26 (E): CB 30.723 30.723 29.924 0.799 RESID 26 (E): H 8.915 8.915 8.709 0.206 RESID 27 (A): N 125.281 125.281 128.888 -3.607 RESID 27 (A): HA 4.970 4.970 5.350 -0.380 RESID 27 (A): C 175.178 175.178 175.591 -0.413 RESID 27 (A): CA 51.315 51.315 50.158 1.157 RESID 27 (A): CB 24.655 24.655 23.282 1.373 RESID 27 (A): H 8.834 8.834 9.306 -0.472 RESID 28 (S): N 112.133 112.133 114.014 -1.881 RESID 28 (S): HA 5.328 5.328 5.285 0.043 RESID 28 (S): C 174.404 174.404 173.639 0.765 RESID 28 (S): CA 56.133 56.133 56.834 -0.701 RESID 28 (S): CB 66.075 66.075 65.613 0.462 RESID 28 (S): H 8.529 8.529 8.289 0.240 RESID 29 (I): N 122.044 122.044 125.102 -3.058 RESID 29 (I): HA 4.142 4.142 4.214 -0.072 RESID 29 (I): C 176.473 176.473 176.522 -0.049 RESID 29 (I): CA 61.561 61.561 60.474 1.087 RESID 29 (I): CB 38.024 38.024 36.655 1.369 RESID 29 (I): H 8.431 8.431 8.766 -0.335 RESID 30 (K): N 128.795 128.795 129.109 -0.314 RESID 30 (K): HA 4.410 4.410 4.445 -0.035 RESID 30 (K): C 176.559 176.559 176.174 0.385 RESID 30 (K): CA 57.009 57.009 57.139 -0.130 RESID 30 (K): CB 33.881 33.881 33.707 0.174 RESID 30 (K): H 9.687 9.687 9.054 0.633 RESID 31 (S): N 111.044 111.044 112.171 -1.127 RESID 31 (S): HA 4.671 4.671 4.806 -0.135 RESID 31 (S): C 172.457 172.457 171.997 0.460 RESID 31 (S): CA 57.353 57.353 57.892 -0.539 RESID 31 (S): CB 64.824 64.824 64.731 0.092 RESID 31 (S): H 7.537 7.537 7.549 -0.012 RESID 32 (T): N 113.911 113.911 117.889 -3.978 RESID 32 (T): HA 5.564 5.564 5.051 0.513 RESID 32 (T): C 173.003 173.003 173.380 -0.377 RESID 32 (T): CA 60.589 60.589 61.187 -0.598 RESID 32 (T): CB 72.217 72.217 70.727 1.490 RESID 32 (T): H 8.237 8.237 8.359 -0.122 RESID 33 (E): N 123.514 123.514 123.443 0.071 RESID 33 (E): HA 4.628 4.628 4.713 -0.085 RESID 33 (E): C 173.487 173.487 174.251 -0.764 RESID 33 (E): CA 55.456 55.456 55.009 0.447 RESID 33 (E): CB 34.099 34.099 34.449 -0.350 RESID 33 (E): H 8.970 8.970 9.298 -0.328 RESID 34 (I): N 122.095 122.095 121.715 0.380 RESID 34 (I): HA 4.735 4.735 4.920 -0.185 RESID 34 (I): C 175.620 175.620 175.133 0.487 RESID 34 (I): CA 60.047 60.047 59.957 0.090 RESID 34 (I): CB 38.657 38.657 38.887 -0.230 RESID 34 (I): H 8.505 8.505 8.576 -0.071 RESID 35 (D): N 127.840 127.840 127.799 0.041 RESID 35 (D): HA 4.773 4.773 4.784 -0.011 RESID 35 (D): C 175.804 175.804 175.547 0.257 RESID 35 (D): CA 53.235 53.235 53.419 -0.184 RESID 35 (D): CB 43.419 43.419 44.224 -0.805 RESID 35 (D): H 8.948 8.948 9.055 -0.107 RESID 36 (D): N 127.315 127.315 125.140 2.175 RESID 36 (D): HA 4.263 4.263 4.325 -0.062 RESID 36 (D): C 175.993 175.993 176.260 -0.267 RESID 36 (D): CA 55.120 55.120 54.472 0.647 RESID 36 (D): CB 39.659 39.659 40.655 -0.996 RESID 36 (D): H 9.065 9.065 8.776 0.289 RESID 37 (G): N 103.112 103.112 103.619 -0.507 RESID 37 (G): C 173.541 173.541 173.801 -0.260 RESID 37 (G): CA 45.471 45.471 45.104 0.367 RESID 37 (G): H 8.045 8.045 8.449 -0.404 RESID 38 (E): N 121.172 121.172 118.476 2.696 RESID 38 (E): HA 4.651 4.651 4.669 -0.018 RESID 38 (E): C 174.246 174.246 174.920 -0.674 RESID 38 (E): CA 54.719 54.719 54.509 0.210 RESID 38 (E): CB 32.205 32.205 32.445 -0.240 RESID 38 (E): H 7.769 7.769 7.701 0.068 RESID 39 (V): N 123.983 123.983 121.314 2.669 RESID 39 (V): HA 4.210 4.210 4.658 -0.448 RESID 39 (V): C 174.546 174.546 175.203 -0.657 RESID 39 (V): CA 63.041 63.041 61.786 1.255 RESID 39 (V): CB 32.269 32.269 31.898 0.371 RESID 39 (V): H 8.455 8.455 8.693 -0.238 RESID 40 (L): N 127.105 127.105 127.404 -0.299 RESID 40 (L): HA 5.092 5.092 5.681 -0.589 RESID 40 (L): C 175.819 175.819 176.148 -0.329 RESID 40 (L): CA 53.253 53.253 53.260 -0.007 RESID 40 (L): CB 46.490 46.490 44.857 1.633 RESID 40 (L): H 8.947 8.947 9.143 -0.196 RESID 41 (Y): N 119.021 119.021 120.424 -1.403 RESID 41 (Y): HA 5.107 5.107 5.197 -0.090 RESID 41 (Y): C 173.968 173.968 174.958 -0.990 RESID 41 (Y): CA 56.856 56.856 56.723 0.133 RESID 41 (Y): CB 41.142 41.142 41.775 -0.633 RESID 41 (Y): H 9.337 9.337 9.640 -0.303 RESID 42 (L): N 128.770 128.770 121.988 6.782 RESID 42 (L): HA 3.973 3.973 4.610 -0.637 RESID 42 (L): C 175.491 175.491 175.222 0.269 RESID 42 (L): CA 53.367 53.367 53.578 -0.211 RESID 42 (L): CB 39.696 39.696 42.988 -3.292 RESID 42 (L): H 8.304 8.304 9.093 -0.789 RESID 43 (V): N 121.269 121.269 118.918 2.351 RESID 43 (V): HA 4.980 4.980 5.105 -0.125 RESID 43 (V): C 173.257 173.257 173.736 -0.479 RESID 43 (V): CA 58.311 58.311 59.150 -0.839 RESID 43 (V): CB 34.054 34.054 35.274 -1.220 RESID 43 (V): H 8.847 8.847 8.916 -0.069 RESID 44 (H): N 118.126 118.126 120.260 -2.134 RESID 44 (H): C 174.272 174.272 174.312 -0.040 RESID 44 (H): CA 53.319 53.319 52.507 0.812 RESID 44 (H): CB 31.016 31.016 31.515 -0.499 RESID 44 (H): H 8.286 8.286 8.138 0.148 RESID 45 (Y): N 127.711 127.711 124.864 2.847 RESID 45 (Y): HA 4.099 4.099 4.538 -0.439 RESID 45 (Y): C 175.343 175.343 176.185 -0.842 RESID 45 (Y): CA 58.240 58.240 57.374 0.866 RESID 45 (Y): CB 37.500 37.500 36.388 1.112 RESID 45 (Y): H 8.013 8.013 7.688 0.325 RESID 46 (Y): N 121.373 121.373 119.990 1.383 RESID 46 (Y): HA 4.214 4.214 4.841 -0.627 RESID 46 (Y): CA 58.945 58.945 56.864 2.081 RESID 46 (Y): CB 38.400 38.400 38.382 0.018 RESID 46 (Y): H 7.842 7.842 8.366 -0.524 RESID 47 (G): CA 45.147 45.147 44.504 0.643 RESID 48 (W): N 121.413 121.413 125.830 -4.417 RESID 48 (W): CA 55.966 55.966 59.516 -3.550 RESID 48 (W): CB 30.399 30.399 28.583 1.816 RESID 48 (W): H 8.105 8.105 8.185 -0.080 RESID 50 (V): HA 4.174 4.174 3.914 0.260 RESID 50 (V): CA 62.883 62.883 63.798 -0.915 RESID 50 (V): CB 32.224 32.224 31.920 0.304 RESID 51 (R): HA 4.118 4.118 4.233 -0.115 RESID 51 (R): C 176.010 176.010 176.239 -0.229 RESID 51 (R): CA 57.004 57.004 55.966 1.038 RESID 51 (R): CB 29.934 29.934 30.715 -0.781 RESID 52 (Y): N 119.263 119.263 119.831 -0.568 RESID 52 (Y): HA 4.636 4.636 4.551 0.085 RESID 52 (Y): CA 58.000 58.000 56.124 1.876 RESID 52 (Y): CB 38.804 38.804 36.937 1.867 RESID 52 (Y): H 7.860 7.860 7.816 0.044 RESID 53 (D): N 122.103 122.103 121.489 0.614 RESID 53 (D): HA 4.977 4.977 5.000 -0.023 RESID 53 (D): CA 55.272 55.272 53.420 1.852 RESID 53 (D): CB 40.304 40.304 42.053 -1.749 RESID 53 (D): H 8.014 8.014 7.857 0.157 RESID 54 (E): N 119.733 119.733 124.898 -5.165 RESID 54 (E): HA 4.773 4.773 4.631 0.142 RESID 54 (E): C 174.099 174.099 175.159 -1.060 RESID 54 (E): CA 54.878 54.878 53.881 0.997 RESID 54 (E): CB 34.131 34.131 33.747 0.384 RESID 54 (E): H 8.018 8.018 8.621 -0.603 RESID 55 (W): N 124.675 124.675 121.437 3.238 RESID 55 (W): HA 5.244 5.244 5.939 -0.696 RESID 55 (W): C 177.088 177.088 176.273 0.815 RESID 55 (W): CA 56.389 56.389 56.243 0.145 RESID 55 (W): CB 29.413 29.413 30.747 -1.334 RESID 55 (W): H 8.760 8.760 8.735 0.025 RESID 56 (V): N 119.873 119.873 115.906 3.967 RESID 56 (V): HA 4.924 4.924 5.030 -0.106 RESID 56 (V): C 174.866 174.866 174.836 0.030 RESID 56 (V): CA 58.968 58.968 58.519 0.449 RESID 56 (V): CB 35.861 35.861 35.399 0.462 RESID 56 (V): H 10.006 10.006 8.915 1.091 RESID 57 (K): N 120.466 120.466 120.366 0.100 RESID 57 (K): HA 4.865 4.865 5.458 -0.593 RESID 57 (K): C 178.120 178.120 178.395 -0.275 RESID 57 (K): CA 56.441 56.441 54.915 1.526 RESID 57 (K): CB 34.184 34.184 34.733 -0.549 RESID 57 (K): H 8.361 8.361 8.443 -0.082 RESID 58 (A): N 120.318 120.318 124.184 -3.866 RESID 58 (A): HA 4.154 4.154 4.127 0.027 RESID 58 (A): C 179.508 179.508 179.311 0.197 RESID 58 (A): CA 55.689 55.689 55.449 0.240 RESID 58 (A): CB 19.474 19.474 18.848 0.626 RESID 58 (A): H 9.064 9.064 9.221 -0.157 RESID 59 (D): N 113.824 113.824 115.939 -2.115 RESID 59 (D): HA 4.537 4.537 4.478 0.059 RESID 59 (D): C 177.499 177.499 176.639 0.860 RESID 59 (D): CA 55.653 55.653 56.607 -0.954 RESID 59 (D): CB 39.734 39.734 40.493 -0.759 RESID 59 (D): H 8.256 8.256 8.736 -0.480 RESID 60 (R): N 118.041 118.041 116.891 1.150 RESID 60 (R): HA 4.291 4.291 4.379 -0.088 RESID 60 (R): C 174.918 174.918 174.635 0.283 RESID 60 (R): CA 56.144 56.144 54.841 1.303 RESID 60 (R): CB 31.009 31.009 30.691 0.318 RESID 60 (R): H 7.931 7.931 7.622 0.309 RESID 61 (I): N 118.787 118.787 118.780 0.007 RESID 61 (I): HA 4.117 4.117 4.603 -0.486 RESID 61 (I): C 175.243 175.243 175.617 -0.374 RESID 61 (I): CA 60.413 60.413 59.666 0.747 RESID 61 (I): CB 38.428 38.428 40.584 -2.156 RESID 61 (I): H 7.463 7.463 7.231 0.232 RESID 62 (I): N 127.975 127.975 125.140 2.835 RESID 62 (I): HA 4.156 4.156 4.389 -0.233 RESID 62 (I): C 175.867 175.867 175.024 0.843 RESID 62 (I): CA 60.436 60.436 59.705 0.731 RESID 62 (I): CB 38.319 38.319 37.611 0.708 RESID 62 (I): H 8.773 8.773 8.825 -0.052 RESID 63 (W): N 131.233 131.233 129.579 1.654 RESID 63 (W): HA 4.562 4.562 4.642 -0.080 RESID 63 (W): C 174.859 174.859 174.387 0.472 RESID 63 (W): CA 55.542 55.542 56.860 -1.318 RESID 63 (W): CB 28.659 28.659 28.605 0.054 RESID 63 (W): H 8.506 8.506 8.219 0.287 RESID 64 (P): HA 4.549 4.549 4.481 0.068 RESID 64 (P): C 176.966 176.966 176.636 0.330 RESID 64 (P): CA 63.131 63.131 62.229 0.902 RESID 64 (P): CB 32.025 32.025 32.566 -0.540 RESID 65 (L): N 121.886 121.886 114.397 7.489 RESID 65 (L): HA 4.333 4.333 3.892 0.441 RESID 65 (L): C 177.243 177.243 176.938 0.305 RESID 65 (L): CA 55.492 55.492 55.022 0.471 RESID 65 (L): CB 42.370 42.370 41.101 1.269 RESID 65 (L): H 8.426 8.426 8.267 0.159 RESID 66 (D): N 120.509 120.509 118.224 2.285 RESID 66 (D): HA 4.578 4.578 4.244 0.334 RESID 66 (D): C 176.402 176.402 175.757 0.645 RESID 66 (D): CA 54.249 54.249 56.323 -2.074 RESID 66 (D): CB 41.156 41.156 40.544 0.612 RESID 66 (D): H 8.348 8.348 8.904 -0.556 RESID 67 (K): N 121.925 121.925 122.578 -0.653 RESID 67 (K): HA 4.278 4.278 4.294 -0.016 RESID 67 (K): C 177.158 177.158 176.251 0.907 RESID 67 (K): CA 56.599 56.599 55.885 0.714 RESID 67 (K): CB 32.753 32.753 31.875 0.878 RESID 67 (K): H 8.327 8.327 7.954 0.373 RESID 68 (G): N 109.417 109.417 111.014 -1.597 RESID 68 (G): C 174.413 174.413 172.534 1.879 RESID 68 (G): CA 45.623 45.623 44.245 1.378 RESID 68 (G): H 8.558 8.558 7.922 0.636 RESID 69 (L): N 120.937 120.937 118.348 2.589 RESID 69 (L): HA 4.255 4.255 3.890 0.365 RESID 69 (L): C 177.559 177.559 175.873 1.686 RESID 69 (L): CA 55.326 55.326 54.385 0.942 RESID 69 (L): CB 42.169 42.169 41.332 0.837 RESID 69 (L): H 7.972 7.972 7.817 0.155 RESID 70 (E): N 120.764 120.764 120.938 -0.174 RESID 70 (E): HA 4.126 4.126 4.077 0.049 RESID 70 (E): C 176.435 176.435 175.618 0.817 RESID 70 (E): CA 57.150 57.150 56.890 0.260 RESID 70 (E): CB 29.859 29.859 29.529 0.330 RESID 70 (E): H 8.443 8.443 8.580 -0.137 RESID 71 (H): N 119.554 119.554 122.666 -3.112 RESID 71 (H): HA 4.598 4.598 4.720 -0.122 RESID 71 (H): C 174.001 174.001 174.967 -0.966 RESID 71 (H): CA 56.078 56.078 54.798 1.280 RESID 71 (H): CB 30.551 30.551 32.306 -1.755 RESID 71 (H): H 8.223 8.223 8.219 0.004 RESID 72 (H): N 125.509 125.509 122.453 3.056 RESID 72 (H): HA 4.414 4.414 4.570 -0.156 RESID 72 (H): C 179.225 179.225 175.506 3.719 RESID 72 (H): CA 57.363 57.363 57.804 -0.441 RESID 72 (H): CB 30.450 30.450 30.130 0.320 RESID 72 (H): H 8.101 8.101 9.005 -0.904 RESID 73 (H): HA 4.544 4.544 4.461 0.083 RESID 73 (H): CA 56.078 56.078 56.226 -0.148 RESID 73 (H): CB 30.551 30.551 29.761 0.790 RESID 74 (H): N 120.202 120.202 120.952 -0.750 RESID 74 (H): HA 4.202 4.202 4.700 -0.498 RESID 74 (H): CA 56.035 56.035 55.024 1.011 RESID 74 (H): CB 30.232 30.232 28.906 1.326 RESID 74 (H): H 8.189 8.189 7.442 0.747 RESID 75 (H): N 120.367 120.367 125.546 -5.179 RESID 75 (H): HA 4.423 4.423 4.722 -0.299 RESID 75 (H): CA 55.515 55.515 55.386 0.129 RESID 75 (H): CB 33.268 33.268 29.998 3.270 RESID 75 (H): H 8.258 8.258 8.255 0.003 N HA C CA CB H RESID 3 (M): -0.002 0.326 1.628 -0.602 0.697 0.060 RESID 4 (E): 2.933 -0.727 -0.114 1.089 -0.569 0.060 RESID 5 (P): ----- -0.153 -0.103 0.453 1.548 ----- RESID 6 (C): 1.096 0.569 -1.137 -3.626 1.564 -0.095 RESID 7 (L): 4.903 -0.182 1.061 -1.140 0.001 0.315 RESID 8 (T): 6.146 -0.186 -0.877 0.470 0.080 0.302 RESID 9 (G): -0.964 ----- 0.039 -0.448 ----- 0.052 RESID 10 (T): -2.608 0.020 -0.117 0.724 0.466 0.290 RESID 11 (K): 0.778 -0.218 0.621 1.677 -0.803 0.201 RESID 12 (V): 0.729 0.118 0.154 0.164 -0.251 -0.401 RESID 13 (K): -1.398 -0.238 -0.608 1.167 0.746 -0.305 RESID 14 (V): -2.590 0.373 1.373 -0.603 1.033 0.300 RESID 15 (K): -1.866 -0.019 1.118 1.534 -0.477 0.457 RESID 16 (Y): 1.142 -0.109 0.961 1.275 -0.198 1.034 RESID 17 (G): 5.468 ----- 1.822 -1.238 ----- 0.307 RESID 18 (R): -0.701 -0.079 -0.377 0.437 1.957 -0.138 RESID 19 (G): -4.878 ----- 0.986 -0.535 ----- 0.057 RESID 20 (K): ----- -0.169 0.106 1.157 0.171 -1.734 RESID 21 (T): -8.661 0.104 0.806 -2.234 0.385 0.039 RESID 22 (Q): 1.528 -0.030 0.294 0.747 0.553 0.074 RESID 23 (K): 3.167 0.018 0.528 0.558 1.316 0.690 RESID 24 (I): -0.486 0.029 0.461 0.504 -0.108 -0.239 RESID 25 (Y): 0.219 0.438 0.344 0.163 1.379 -0.116 RESID 26 (E): 0.908 -0.333 0.761 1.676 0.799 0.206 RESID 27 (A): -3.607 -0.380 -0.413 1.157 1.373 -0.472 RESID 28 (S): -1.881 0.043 0.765 -0.701 0.462 0.240 RESID 29 (I): -3.058 -0.072 -0.049 1.087 1.369 -0.335 RESID 30 (K): -0.314 -0.035 0.385 -0.130 0.174 0.633 RESID 31 (S): -1.127 -0.135 0.460 -0.539 0.092 -0.012 RESID 32 (T): -3.978 0.513 -0.377 -0.598 1.490 -0.122 RESID 33 (E): 0.071 -0.085 -0.764 0.447 -0.350 -0.328 RESID 34 (I): 0.380 -0.185 0.487 0.090 -0.230 -0.071 RESID 35 (D): 0.041 -0.011 0.257 -0.184 -0.805 -0.107 RESID 36 (D): 2.175 -0.062 -0.267 0.647 -0.996 0.289 RESID 37 (G): -0.507 ----- -0.260 0.367 ----- -0.404 RESID 38 (E): 2.696 -0.018 -0.674 0.210 -0.240 0.068 RESID 39 (V): 2.669 -0.448 -0.657 1.255 0.371 -0.238 RESID 40 (L): -0.299 -0.589 -0.329 -0.007 1.633 -0.196 RESID 41 (Y): -1.403 -0.090 -0.990 0.133 -0.633 -0.303 RESID 42 (L): 6.782 -0.637 0.269 -0.211 -3.292 -0.789 RESID 43 (V): 2.351 -0.125 -0.479 -0.839 -1.220 -0.069 RESID 44 (H): -2.134 ----- -0.040 0.812 -0.499 0.148 RESID 45 (Y): 2.847 -0.439 -0.842 0.866 1.112 0.325 RESID 46 (Y): 1.383 -0.627 ----- 2.081 0.018 -0.524 RESID 47 (G): ----- ----- ----- 0.643 ----- ----- RESID 48 (W): -4.417 ----- ----- -3.550 1.816 -0.080 RESID 50 (V): ----- 0.260 ----- -0.915 0.304 ----- RESID 51 (R): ----- -0.115 -0.229 1.038 -0.781 ----- RESID 52 (Y): -0.568 0.085 ----- 1.876 1.867 0.044 RESID 53 (D): 0.614 -0.023 ----- 1.852 -1.749 0.157 RESID 54 (E): -5.165 0.142 -1.060 0.997 0.384 -0.603 RESID 55 (W): 3.238 -0.696 0.815 0.145 -1.334 0.025 RESID 56 (V): 3.967 -0.106 0.030 0.449 0.462 1.091 RESID 57 (K): 0.100 -0.593 -0.275 1.526 -0.549 -0.082 RESID 58 (A): -3.866 0.027 0.197 0.240 0.626 -0.157 RESID 59 (D): -2.115 0.059 0.860 -0.954 -0.759 -0.480 RESID 60 (R): 1.150 -0.088 0.283 1.303 0.318 0.309 RESID 61 (I): 0.007 -0.486 -0.374 0.747 -2.156 0.232 RESID 62 (I): 2.835 -0.233 0.843 0.731 0.708 -0.052 RESID 63 (W): 1.654 -0.080 0.472 -1.318 0.054 0.287 RESID 64 (P): ----- 0.068 0.330 0.902 -0.540 ----- RESID 65 (L): 7.489 0.441 0.305 0.471 1.269 0.159 RESID 66 (D): 2.285 0.334 0.645 -2.074 0.612 -0.556 RESID 67 (K): -0.653 -0.016 0.907 0.714 0.878 0.373 RESID 68 (G): -1.597 ----- 1.879 1.378 ----- 0.636 RESID 69 (L): 2.589 0.365 1.686 0.942 0.837 0.155 RESID 70 (E): -0.174 0.049 0.817 0.260 0.330 -0.137 RESID 71 (H): -3.112 -0.122 -0.966 1.280 -1.755 0.004 RESID 72 (H): 3.056 -0.156 3.719 -0.441 0.320 -0.904 RESID 73 (H): ----- 0.083 ----- -0.148 0.790 ----- RESID 74 (H): -0.750 -0.498 ----- 1.011 1.326 0.747 RESID 75 (H): -5.179 -0.299 ----- 0.129 3.270 0.003 DATA CS_STAT_INFO N RMS: 2.999 ppm Count: 66 Average Difference: -0.111 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 76 Average Difference: 0.054 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 64 Average Difference: -0.281 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 73 Average Difference: -0.267 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 67 Average Difference: -0.266 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 67 Average Difference: 0.005 +/- 0.441 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 122.814 -1.275 RESID 2 (D): HA 4.555 4.555 5.116 -0.561 RESID 2 (D): C 176.030 176.030 175.280 0.750 RESID 2 (D): CA 54.553 54.553 53.879 0.674 RESID 2 (D): CB 41.304 41.304 42.378 -1.074 RESID 2 (D): H 8.515 8.515 8.526 -0.011 RESID 3 (M): N 120.469 120.469 118.505 1.964 RESID 3 (M): HA 4.472 4.472 4.817 -0.345 RESID 3 (M): C 176.040 176.040 174.911 1.129 RESID 3 (M): CA 55.373 55.373 54.671 0.702 RESID 3 (M): CB 33.196 33.196 34.917 -1.721 RESID 3 (M): H 8.340 8.340 8.070 0.270 RESID 4 (E): N 123.512 123.512 123.413 0.099 RESID 4 (E): HA 4.538 4.538 4.665 -0.127 RESID 4 (E): C 174.592 174.592 175.626 -1.034 RESID 4 (E): CA 54.554 54.554 54.208 0.346 RESID 4 (E): CB 29.646 29.646 30.296 -0.650 RESID 4 (E): H 8.424 8.424 8.563 -0.139 RESID 5 (P): HA 4.402 4.402 4.269 0.133 RESID 5 (P): C 176.669 176.669 176.567 0.102 RESID 5 (P): CA 63.491 63.491 64.758 -1.267 RESID 5 (P): CB 32.002 32.002 32.117 -0.115 RESID 6 (C): N 119.970 119.970 111.906 8.064 RESID 6 (C): HA 4.522 4.522 4.753 -0.231 RESID 6 (C): C 175.020 175.020 173.521 1.499 RESID 6 (C): CA 58.662 58.662 57.182 1.480 RESID 6 (C): CB 27.638 27.638 28.470 -0.832 RESID 6 (C): H 8.539 8.539 7.943 0.596 RESID 7 (L): N 125.146 125.146 118.601 6.545 RESID 7 (L): HA 4.433 4.433 4.024 0.409 RESID 7 (L): C 178.244 178.244 176.167 2.077 RESID 7 (L): CA 55.361 55.361 56.132 -0.770 RESID 7 (L): CB 42.687 42.687 40.127 2.560 RESID 7 (L): H 8.649 8.649 8.264 0.385 RESID 8 (T): N 116.760 116.760 113.669 3.091 RESID 8 (T): HA 3.966 3.966 4.297 -0.331 RESID 8 (T): C 175.108 175.108 175.677 -0.569 RESID 8 (T): CA 64.244 64.244 64.173 0.071 RESID 8 (T): CB 69.071 69.071 68.971 0.100 RESID 8 (T): H 8.124 8.124 7.715 0.409 RESID 9 (G): N 113.810 113.810 114.001 -0.191 RESID 9 (G): C 174.510 174.510 174.641 -0.131 RESID 9 (G): CA 45.012 45.012 45.078 -0.066 RESID 9 (G): H 9.095 9.095 9.036 0.059 RESID 10 (T): N 116.938 116.938 120.263 -3.325 RESID 10 (T): HA 4.179 4.179 4.121 0.058 RESID 10 (T): C 173.450 173.450 173.923 -0.473 RESID 10 (T): CA 64.192 64.192 64.035 0.157 RESID 10 (T): CB 70.093 70.093 68.878 1.215 RESID 10 (T): H 8.002 8.002 7.500 0.502 RESID 11 (K): N 127.263 127.263 128.682 -1.419 RESID 11 (K): HA 4.826 4.826 4.541 0.285 RESID 11 (K): C 176.157 176.157 175.879 0.278 RESID 11 (K): CA 56.741 56.741 55.789 0.952 RESID 11 (K): CB 32.555 32.555 32.366 0.189 RESID 11 (K): H 8.514 8.514 8.472 0.042 RESID 12 (V): N 116.892 116.892 118.782 -1.890 RESID 12 (V): HA 4.590 4.590 4.368 0.222 RESID 12 (V): C 174.476 174.476 173.868 0.608 RESID 12 (V): CA 59.212 59.212 58.738 0.474 RESID 12 (V): CB 35.544 35.544 34.941 0.603 RESID 12 (V): H 8.738 8.738 8.763 -0.025 RESID 13 (K): N 118.427 118.427 120.139 -1.712 RESID 13 (K): HA 5.123 5.123 4.860 0.263 RESID 13 (K): C 174.853 174.853 174.821 0.032 RESID 13 (K): CA 54.983 54.983 54.920 0.063 RESID 13 (K): CB 35.787 35.787 35.845 -0.058 RESID 13 (K): H 7.677 7.677 7.785 -0.108 RESID 14 (V): N 120.913 120.913 124.722 -3.809 RESID 14 (V): HA 4.826 4.826 4.397 0.429 RESID 14 (V): C 175.645 175.645 173.848 1.797 RESID 14 (V): CA 60.391 60.391 61.136 -0.745 RESID 14 (V): CB 36.027 36.027 35.501 0.526 RESID 14 (V): H 9.178 9.178 9.346 -0.168 RESID 15 (K): N 125.862 125.862 126.910 -1.048 RESID 15 (K): HA 4.582 4.582 4.812 -0.230 RESID 15 (K): C 175.430 175.430 174.175 1.255 RESID 15 (K): CA 56.691 56.691 55.286 1.405 RESID 15 (K): CB 33.764 33.764 34.585 -0.821 RESID 15 (K): H 9.010 9.010 8.550 0.460 RESID 16 (Y): N 127.499 127.499 127.041 0.458 RESID 16 (Y): HA 4.638 4.638 4.714 -0.076 RESID 16 (Y): C 175.096 175.096 173.882 1.214 RESID 16 (Y): CA 58.348 58.348 56.538 1.810 RESID 16 (Y): CB 42.493 42.493 41.958 0.535 RESID 16 (Y): H 9.305 9.305 8.777 0.528 RESID 17 (G): N 115.501 115.501 112.930 2.571 RESID 17 (G): C 173.380 173.380 171.974 1.406 RESID 17 (G): CA 44.216 44.216 45.668 -1.452 RESID 17 (G): H 8.383 8.383 8.196 0.187 RESID 18 (R): N 117.847 117.847 119.123 -1.276 RESID 18 (R): HA 4.605 4.605 4.872 -0.267 RESID 18 (R): C 175.941 175.941 177.125 -1.184 RESID 18 (R): CA 55.340 55.340 54.415 0.925 RESID 18 (R): CB 33.186 33.186 30.542 2.644 RESID 18 (R): H 8.305 8.305 8.668 -0.363 RESID 19 (G): N 110.572 110.572 116.608 -6.036 RESID 19 (G): C 176.227 176.227 174.509 1.718 RESID 19 (G): CA 45.890 45.890 46.207 -0.317 RESID 19 (G): H 8.857 8.857 8.875 -0.018 RESID 20 (K): HA 4.184 4.184 4.386 -0.202 RESID 20 (K): C 177.694 177.694 177.864 -0.170 RESID 20 (K): CA 58.379 58.379 56.642 1.737 RESID 20 (K): CB 32.493 32.493 32.970 -0.477 RESID 20 (K): H 6.723 6.723 8.454 -1.731 RESID 21 (T): N 108.329 108.329 114.374 -6.045 RESID 21 (T): HA 4.437 4.437 4.252 0.185 RESID 21 (T): C 173.999 173.999 173.744 0.255 RESID 21 (T): CA 60.895 60.895 61.467 -0.572 RESID 21 (T): CB 68.907 68.907 67.791 1.116 RESID 21 (T): H 7.839 7.839 7.752 0.087 RESID 22 (Q): N 123.126 123.126 121.548 1.578 RESID 22 (Q): HA 4.430 4.430 4.392 0.038 RESID 22 (Q): C 175.190 175.190 175.048 0.142 RESID 22 (Q): CA 56.795 56.795 55.509 1.286 RESID 22 (Q): CB 31.031 31.031 28.841 2.190 RESID 22 (Q): H 7.503 7.503 7.545 -0.042 RESID 23 (K): N 126.763 126.763 125.940 0.823 RESID 23 (K): HA 4.537 4.537 4.432 0.105 RESID 23 (K): C 174.087 174.087 174.060 0.027 RESID 23 (K): CA 54.444 54.444 54.113 0.331 RESID 23 (K): CB 36.495 36.495 32.967 3.528 RESID 23 (K): H 8.937 8.937 8.176 0.761 RESID 24 (I): N 120.287 120.287 125.245 -4.958 RESID 24 (I): HA 4.750 4.750 4.870 -0.120 RESID 24 (I): C 175.772 175.772 175.535 0.237 RESID 24 (I): CA 59.920 59.920 59.919 0.001 RESID 24 (I): CB 39.254 39.254 38.756 0.498 RESID 24 (I): H 7.980 7.980 8.376 -0.396 RESID 25 (Y): N 126.020 126.020 126.224 -0.204 RESID 25 (Y): HA 5.071 5.071 5.030 0.041 RESID 25 (Y): C 175.859 175.859 173.688 2.171 RESID 25 (Y): CA 55.860 55.860 53.864 1.996 RESID 25 (Y): CB 42.467 42.467 40.010 2.457 RESID 25 (Y): H 8.885 8.885 9.148 -0.263 RESID 26 (E): N 121.186 121.186 119.669 1.517 RESID 26 (E): HA 4.642 4.642 4.934 -0.292 RESID 26 (E): C 176.001 176.001 175.385 0.616 RESID 26 (E): CA 57.128 57.128 55.374 1.754 RESID 26 (E): CB 30.723 30.723 32.331 -1.608 RESID 26 (E): H 8.915 8.915 8.838 0.077 RESID 27 (A): N 125.281 125.281 126.710 -1.429 RESID 27 (A): HA 4.970 4.970 4.803 0.167 RESID 27 (A): C 175.178 175.178 175.060 0.118 RESID 27 (A): CA 51.315 51.315 50.281 1.034 RESID 27 (A): CB 24.655 24.655 22.461 2.194 RESID 27 (A): H 8.834 8.834 8.997 -0.163 RESID 28 (S): N 112.133 112.133 112.800 -0.667 RESID 28 (S): HA 5.328 5.328 5.228 0.100 RESID 28 (S): C 174.404 174.404 174.044 0.360 RESID 28 (S): CA 56.133 56.133 55.988 0.145 RESID 28 (S): CB 66.075 66.075 65.294 0.781 RESID 28 (S): H 8.529 8.529 8.295 0.234 RESID 29 (I): N 122.044 122.044 125.213 -3.169 RESID 29 (I): HA 4.142 4.142 3.885 0.257 RESID 29 (I): C 176.473 176.473 176.029 0.444 RESID 29 (I): CA 61.561 61.561 61.518 0.043 RESID 29 (I): CB 38.024 38.024 36.724 1.300 RESID 29 (I): H 8.431 8.431 9.061 -0.630 RESID 30 (K): N 128.795 128.795 128.406 0.389 RESID 30 (K): HA 4.410 4.410 4.326 0.084 RESID 30 (K): C 176.559 176.559 176.008 0.551 RESID 30 (K): CA 57.009 57.009 56.582 0.427 RESID 30 (K): CB 33.881 33.881 34.814 -0.933 RESID 30 (K): H 9.687 9.687 9.005 0.682 RESID 31 (S): N 111.044 111.044 112.219 -1.175 RESID 31 (S): HA 4.671 4.671 5.035 -0.364 RESID 31 (S): C 172.457 172.457 172.626 -0.169 RESID 31 (S): CA 57.353 57.353 57.927 -0.574 RESID 31 (S): CB 64.824 64.824 66.950 -2.126 RESID 31 (S): H 7.537 7.537 7.473 0.064 RESID 32 (T): N 113.911 113.911 115.558 -1.647 RESID 32 (T): HA 5.564 5.564 5.130 0.434 RESID 32 (T): C 173.003 173.003 173.313 -0.310 RESID 32 (T): CA 60.589 60.589 60.656 -0.067 RESID 32 (T): CB 72.217 72.217 72.283 -0.066 RESID 32 (T): H 8.237 8.237 8.304 -0.067 RESID 33 (E): N 123.514 123.514 121.276 2.238 RESID 33 (E): HA 4.628 4.628 4.697 -0.069 RESID 33 (E): C 173.487 173.487 174.535 -1.048 RESID 33 (E): CA 55.456 55.456 55.256 0.200 RESID 33 (E): CB 34.099 34.099 32.819 1.280 RESID 33 (E): H 8.970 8.970 9.064 -0.094 RESID 34 (I): N 122.095 122.095 120.813 1.282 RESID 34 (I): HA 4.735 4.735 4.917 -0.182 RESID 34 (I): C 175.620 175.620 175.300 0.320 RESID 34 (I): CA 60.047 60.047 60.109 -0.062 RESID 34 (I): CB 38.657 38.657 39.623 -0.966 RESID 34 (I): H 8.505 8.505 8.511 -0.006 RESID 35 (D): N 127.840 127.840 127.639 0.201 RESID 35 (D): HA 4.773 4.773 4.858 -0.085 RESID 35 (D): C 175.804 175.804 175.727 0.077 RESID 35 (D): CA 53.235 53.235 53.407 -0.172 RESID 35 (D): CB 43.419 43.419 43.885 -0.466 RESID 35 (D): H 8.948 8.948 9.248 -0.300 RESID 36 (D): N 127.315 127.315 125.861 1.454 RESID 36 (D): HA 4.263 4.263 4.331 -0.068 RESID 36 (D): C 175.993 175.993 176.305 -0.312 RESID 36 (D): CA 55.120 55.120 54.581 0.539 RESID 36 (D): CB 39.659 39.659 40.653 -0.994 RESID 36 (D): H 9.065 9.065 8.817 0.248 RESID 37 (G): N 103.112 103.112 103.667 -0.555 RESID 37 (G): C 173.541 173.541 173.723 -0.182 RESID 37 (G): CA 45.471 45.471 44.984 0.487 RESID 37 (G): H 8.045 8.045 8.205 -0.160 RESID 38 (E): N 121.172 121.172 120.659 0.513 RESID 38 (E): HA 4.651 4.651 4.690 -0.039 RESID 38 (E): C 174.246 174.246 175.060 -0.814 RESID 38 (E): CA 54.719 54.719 54.544 0.175 RESID 38 (E): CB 32.205 32.205 31.823 0.382 RESID 38 (E): H 7.769 7.769 7.906 -0.137 RESID 39 (V): N 123.983 123.983 122.839 1.144 RESID 39 (V): HA 4.210 4.210 4.614 -0.404 RESID 39 (V): C 174.546 174.546 175.346 -0.800 RESID 39 (V): CA 63.041 63.041 61.586 1.455 RESID 39 (V): CB 32.269 32.269 32.151 0.118 RESID 39 (V): H 8.455 8.455 8.796 -0.341 RESID 40 (L): N 127.105 127.105 127.831 -0.726 RESID 40 (L): HA 5.092 5.092 5.139 -0.047 RESID 40 (L): C 175.819 175.819 175.917 -0.098 RESID 40 (L): CA 53.253 53.253 53.720 -0.467 RESID 40 (L): CB 46.490 46.490 43.972 2.518 RESID 40 (L): H 8.947 8.947 9.141 -0.194 RESID 41 (Y): N 119.021 119.021 121.665 -2.644 RESID 41 (Y): HA 5.107 5.107 5.108 -0.001 RESID 41 (Y): C 173.968 173.968 174.538 -0.570 RESID 41 (Y): CA 56.856 56.856 57.054 -0.198 RESID 41 (Y): CB 41.142 41.142 41.413 -0.271 RESID 41 (Y): H 9.337 9.337 9.427 -0.090 RESID 42 (L): N 128.770 128.770 123.568 5.202 RESID 42 (L): HA 3.973 3.973 4.541 -0.568 RESID 42 (L): C 175.491 175.491 174.298 1.193 RESID 42 (L): CA 53.367 53.367 53.081 0.286 RESID 42 (L): CB 39.696 39.696 43.100 -3.405 RESID 42 (L): H 8.304 8.304 8.917 -0.613 RESID 43 (V): N 121.269 121.269 126.981 -5.712 RESID 43 (V): HA 4.980 4.980 4.522 0.458 RESID 43 (V): C 173.257 173.257 173.404 -0.147 RESID 43 (V): CA 58.311 58.311 59.104 -0.793 RESID 43 (V): CB 34.054 34.054 35.252 -1.198 RESID 43 (V): H 8.847 8.847 8.705 0.142 RESID 44 (H): N 118.126 118.126 124.689 -6.563 RESID 44 (H): C 174.272 174.272 174.264 0.008 RESID 44 (H): CA 53.319 53.319 54.036 -0.717 RESID 44 (H): CB 31.016 31.016 32.410 -1.394 RESID 44 (H): H 8.286 8.286 8.715 -0.429 RESID 45 (Y): N 127.711 127.711 124.351 3.360 RESID 45 (Y): HA 4.099 4.099 4.693 -0.594 RESID 45 (Y): C 175.343 175.343 175.761 -0.418 RESID 45 (Y): CA 58.240 58.240 57.614 0.626 RESID 45 (Y): CB 37.500 37.500 37.694 -0.194 RESID 45 (Y): H 8.013 8.013 8.873 -0.860 RESID 46 (Y): N 121.373 121.373 126.684 -5.311 RESID 46 (Y): HA 4.214 4.214 4.365 -0.151 RESID 46 (Y): CA 58.945 58.945 58.479 0.466 RESID 46 (Y): CB 38.400 38.400 36.355 2.045 RESID 46 (Y): H 7.842 7.842 8.746 -0.904 RESID 47 (G): CA 45.147 45.147 45.106 0.041 RESID 48 (W): N 121.413 121.413 121.263 0.150 RESID 48 (W): CA 55.966 55.966 57.644 -1.678 RESID 48 (W): CB 30.399 30.399 30.507 -0.108 RESID 48 (W): H 8.105 8.105 8.092 0.013 RESID 50 (V): HA 4.174 4.174 4.578 -0.404 RESID 50 (V): CA 62.883 62.883 63.205 -0.322 RESID 50 (V): CB 32.224 32.224 32.298 -0.074 RESID 51 (R): HA 4.118 4.118 4.233 -0.115 RESID 51 (R): C 176.010 176.010 177.191 -1.181 RESID 51 (R): CA 57.004 57.004 56.044 0.960 RESID 51 (R): CB 29.934 29.934 28.874 1.060 RESID 52 (Y): N 119.263 119.263 118.234 1.029 RESID 52 (Y): HA 4.636 4.636 4.343 0.293 RESID 52 (Y): CA 58.000 58.000 60.001 -2.001 RESID 52 (Y): CB 38.804 38.804 38.708 0.096 RESID 52 (Y): H 7.860 7.860 7.801 0.059 RESID 53 (D): N 122.103 122.103 118.857 3.246 RESID 53 (D): HA 4.977 4.977 4.310 0.667 RESID 53 (D): CA 55.272 55.272 55.487 -0.215 RESID 53 (D): CB 40.304 40.304 40.266 0.038 RESID 53 (D): H 8.014 8.014 8.043 -0.029 RESID 54 (E): N 119.733 119.733 121.561 -1.828 RESID 54 (E): HA 4.773 4.773 4.851 -0.078 RESID 54 (E): C 174.099 174.099 174.997 -0.898 RESID 54 (E): CA 54.878 54.878 54.891 -0.013 RESID 54 (E): CB 34.131 34.131 33.958 0.173 RESID 54 (E): H 8.018 8.018 7.671 0.347 RESID 55 (W): N 124.675 124.675 125.018 -0.343 RESID 55 (W): HA 5.244 5.244 5.821 -0.577 RESID 55 (W): C 177.088 177.088 175.769 1.319 RESID 55 (W): CA 56.389 56.389 56.288 0.102 RESID 55 (W): CB 29.413 29.413 30.169 -0.756 RESID 55 (W): H 8.760 8.760 8.922 -0.162 RESID 56 (V): N 119.873 119.873 121.934 -2.061 RESID 56 (V): HA 4.924 4.924 4.891 0.033 RESID 56 (V): C 174.866 174.866 174.889 -0.023 RESID 56 (V): CA 58.968 58.968 58.719 0.249 RESID 56 (V): CB 35.861 35.861 36.381 -0.520 RESID 56 (V): H 10.006 10.006 8.803 1.203 RESID 57 (K): N 120.466 120.466 126.099 -5.633 RESID 57 (K): HA 4.865 4.865 5.011 -0.146 RESID 57 (K): C 178.120 178.120 178.228 -0.108 RESID 57 (K): CA 56.441 56.441 56.809 -0.368 RESID 57 (K): CB 34.184 34.184 33.199 0.985 RESID 57 (K): H 8.361 8.361 8.556 -0.195 RESID 58 (A): N 120.318 120.318 125.624 -5.306 RESID 58 (A): HA 4.154 4.154 4.139 0.015 RESID 58 (A): C 179.508 179.508 178.735 0.773 RESID 58 (A): CA 55.689 55.689 55.633 0.056 RESID 58 (A): CB 19.474 19.474 18.960 0.514 RESID 58 (A): H 9.064 9.064 8.717 0.347 RESID 59 (D): N 113.824 113.824 113.822 0.002 RESID 59 (D): HA 4.537 4.537 4.629 -0.092 RESID 59 (D): C 177.499 177.499 176.516 0.983 RESID 59 (D): CA 55.653 55.653 55.244 0.409 RESID 59 (D): CB 39.734 39.734 40.318 -0.584 RESID 59 (D): H 8.256 8.256 8.641 -0.385 RESID 60 (R): N 118.041 118.041 118.109 -0.068 RESID 60 (R): HA 4.291 4.291 4.427 -0.136 RESID 60 (R): C 174.918 174.918 174.760 0.158 RESID 60 (R): CA 56.144 56.144 54.892 1.252 RESID 60 (R): CB 31.009 31.009 30.813 0.196 RESID 60 (R): H 7.931 7.931 7.553 0.378 RESID 61 (I): N 118.787 118.787 118.976 -0.189 RESID 61 (I): HA 4.117 4.117 4.473 -0.356 RESID 61 (I): C 175.243 175.243 175.294 -0.051 RESID 61 (I): CA 60.413 60.413 59.739 0.674 RESID 61 (I): CB 38.428 38.428 41.371 -2.943 RESID 61 (I): H 7.463 7.463 7.313 0.150 RESID 62 (I): N 127.975 127.975 124.591 3.384 RESID 62 (I): HA 4.156 4.156 4.382 -0.226 RESID 62 (I): C 175.867 175.867 174.701 1.166 RESID 62 (I): CA 60.436 60.436 59.936 0.500 RESID 62 (I): CB 38.319 38.319 38.340 -0.021 RESID 62 (I): H 8.773 8.773 8.986 -0.213 RESID 63 (W): N 131.233 131.233 129.606 1.627 RESID 63 (W): HA 4.562 4.562 4.836 -0.274 RESID 63 (W): C 174.859 174.859 174.507 0.352 RESID 63 (W): CA 55.542 55.542 55.444 0.098 RESID 63 (W): CB 28.659 28.659 29.308 -0.649 RESID 63 (W): H 8.506 8.506 8.490 0.016 RESID 64 (P): HA 4.549 4.549 4.567 -0.018 RESID 64 (P): C 176.966 176.966 175.676 1.290 RESID 64 (P): CA 63.131 63.131 63.444 -0.313 RESID 64 (P): CB 32.025 32.025 31.779 0.246 RESID 65 (L): N 121.886 121.886 127.549 -5.663 RESID 65 (L): HA 4.333 4.333 4.369 -0.036 RESID 65 (L): C 177.243 177.243 176.550 0.693 RESID 65 (L): CA 55.492 55.492 55.676 -0.184 RESID 65 (L): CB 42.370 42.370 42.653 -0.283 RESID 65 (L): H 8.426 8.426 8.322 0.104 RESID 66 (D): N 120.509 120.509 124.424 -3.915 RESID 66 (D): HA 4.578 4.578 4.321 0.257 RESID 66 (D): C 176.402 176.402 176.323 0.079 RESID 66 (D): CA 54.249 54.249 56.015 -1.766 RESID 66 (D): CB 41.156 41.156 40.523 0.633 RESID 66 (D): H 8.348 8.348 8.870 -0.522 RESID 67 (K): N 121.925 121.925 121.335 0.590 RESID 67 (K): HA 4.278 4.278 4.120 0.158 RESID 67 (K): C 177.158 177.158 176.173 0.985 RESID 67 (K): CA 56.599 56.599 56.839 -0.240 RESID 67 (K): CB 32.753 32.753 32.278 0.475 RESID 67 (K): H 8.327 8.327 8.244 0.083 RESID 68 (G): N 109.417 109.417 112.809 -3.392 RESID 68 (G): C 174.413 174.413 173.703 0.710 RESID 68 (G): CA 45.623 45.623 44.666 0.957 RESID 68 (G): H 8.558 8.558 8.711 -0.153 RESID 69 (L): N 120.937 120.937 124.252 -3.315 RESID 69 (L): HA 4.255 4.255 4.378 -0.123 RESID 69 (L): C 177.559 177.559 177.898 -0.339 RESID 69 (L): CA 55.326 55.326 54.372 0.954 RESID 69 (L): CB 42.169 42.169 40.839 1.330 RESID 69 (L): H 7.972 7.972 7.776 0.196 RESID 70 (E): N 120.764 120.764 121.469 -0.705 RESID 70 (E): HA 4.126 4.126 3.882 0.244 RESID 70 (E): C 176.435 176.435 176.110 0.325 RESID 70 (E): CA 57.150 57.150 58.974 -1.824 RESID 70 (E): CB 29.859 29.859 28.195 1.664 RESID 70 (E): H 8.443 8.443 9.267 -0.824 RESID 71 (H): N 119.554 119.554 120.288 -0.734 RESID 71 (H): HA 4.598 4.598 4.979 -0.381 RESID 71 (H): C 174.001 174.001 174.215 -0.214 RESID 71 (H): CA 56.078 56.078 55.043 1.035 RESID 71 (H): CB 30.551 30.551 28.986 1.565 RESID 71 (H): H 8.223 8.223 8.153 0.070 RESID 72 (H): N 125.509 125.509 122.573 2.936 RESID 72 (H): HA 4.414 4.414 4.433 -0.019 RESID 72 (H): C 179.225 179.225 175.465 3.760 RESID 72 (H): CA 57.363 57.363 57.395 -0.032 RESID 72 (H): CB 30.450 30.450 31.395 -0.945 RESID 72 (H): H 8.101 8.101 8.459 -0.358 RESID 73 (H): HA 4.544 4.544 4.315 0.229 RESID 73 (H): CA 56.078 56.078 58.252 -2.174 RESID 73 (H): CB 30.551 30.551 30.259 0.292 RESID 74 (H): N 120.202 120.202 118.939 1.263 RESID 74 (H): HA 4.202 4.202 4.675 -0.473 RESID 74 (H): CA 56.035 56.035 54.537 1.498 RESID 74 (H): CB 30.232 30.232 29.031 1.201 RESID 74 (H): H 8.189 8.189 8.205 -0.016 RESID 75 (H): N 120.367 120.367 123.545 -3.178 RESID 75 (H): HA 4.423 4.423 4.798 -0.375 RESID 75 (H): CA 55.515 55.515 54.467 1.048 RESID 75 (H): CB 33.268 33.268 29.140 4.128 RESID 75 (H): H 8.258 8.258 8.640 -0.382 N HA C CA CB H RESID 3 (M): 1.964 -0.345 1.129 0.702 -1.721 0.270 RESID 4 (E): 0.099 -0.127 -1.034 0.346 -0.650 -0.139 RESID 5 (P): ----- 0.133 0.102 -1.267 -0.115 ----- RESID 6 (C): 8.064 -0.231 1.499 1.480 -0.832 0.596 RESID 7 (L): 6.545 0.409 2.077 -0.770 2.560 0.385 RESID 8 (T): 3.091 -0.331 -0.569 0.071 0.100 0.409 RESID 9 (G): -0.191 ----- -0.131 -0.066 ----- 0.059 RESID 10 (T): -3.325 0.058 -0.473 0.157 1.215 0.502 RESID 11 (K): -1.419 0.285 0.278 0.952 0.189 0.042 RESID 12 (V): -1.890 0.222 0.608 0.474 0.603 -0.025 RESID 13 (K): -1.712 0.263 0.032 0.063 -0.058 -0.108 RESID 14 (V): -3.809 0.429 1.797 -0.745 0.526 -0.168 RESID 15 (K): -1.048 -0.230 1.255 1.405 -0.821 0.460 RESID 16 (Y): 0.458 -0.076 1.214 1.810 0.535 0.528 RESID 17 (G): 2.571 ----- 1.406 -1.452 ----- 0.187 RESID 18 (R): -1.276 -0.267 -1.184 0.925 2.644 -0.363 RESID 19 (G): -6.036 ----- 1.718 -0.317 ----- -0.018 RESID 20 (K): ----- -0.202 -0.170 1.737 -0.477 -1.731 RESID 21 (T): -6.045 0.185 0.255 -0.572 1.116 0.087 RESID 22 (Q): 1.578 0.038 0.142 1.286 2.190 -0.042 RESID 23 (K): 0.823 0.105 0.027 0.331 3.528 0.761 RESID 24 (I): -4.958 -0.120 0.237 0.001 0.498 -0.396 RESID 25 (Y): -0.204 0.041 2.171 1.996 2.457 -0.263 RESID 26 (E): 1.517 -0.292 0.616 1.754 -1.608 0.077 RESID 27 (A): -1.429 0.167 0.118 1.034 2.194 -0.163 RESID 28 (S): -0.667 0.100 0.360 0.145 0.781 0.234 RESID 29 (I): -3.169 0.257 0.444 0.043 1.300 -0.630 RESID 30 (K): 0.389 0.084 0.551 0.427 -0.933 0.682 RESID 31 (S): -1.175 -0.364 -0.169 -0.574 -2.126 0.064 RESID 32 (T): -1.647 0.434 -0.310 -0.067 -0.066 -0.067 RESID 33 (E): 2.238 -0.069 -1.048 0.200 1.280 -0.094 RESID 34 (I): 1.282 -0.182 0.320 -0.062 -0.966 -0.006 RESID 35 (D): 0.201 -0.085 0.077 -0.172 -0.466 -0.300 RESID 36 (D): 1.454 -0.068 -0.312 0.539 -0.994 0.248 RESID 37 (G): -0.555 ----- -0.182 0.487 ----- -0.160 RESID 38 (E): 0.513 -0.039 -0.814 0.175 0.382 -0.137 RESID 39 (V): 1.144 -0.404 -0.800 1.455 0.118 -0.341 RESID 40 (L): -0.726 -0.047 -0.098 -0.467 2.518 -0.194 RESID 41 (Y): -2.644 -0.001 -0.570 -0.198 -0.271 -0.090 RESID 42 (L): 5.202 -0.568 1.193 0.286 -3.405 -0.613 RESID 43 (V): -5.712 0.458 -0.147 -0.793 -1.198 0.142 RESID 44 (H): -6.563 ----- 0.008 -0.717 -1.394 -0.429 RESID 45 (Y): 3.360 -0.594 -0.418 0.626 -0.194 -0.860 RESID 46 (Y): -5.311 -0.151 ----- 0.466 2.045 -0.904 RESID 47 (G): ----- ----- ----- 0.041 ----- ----- RESID 48 (W): 0.150 ----- ----- -1.678 -0.108 0.013 RESID 50 (V): ----- -0.404 ----- -0.322 -0.074 ----- RESID 51 (R): ----- -0.115 -1.181 0.960 1.060 ----- RESID 52 (Y): 1.029 0.293 ----- -2.001 0.096 0.059 RESID 53 (D): 3.246 0.667 ----- -0.215 0.038 -0.029 RESID 54 (E): -1.828 -0.078 -0.898 -0.013 0.173 0.347 RESID 55 (W): -0.343 -0.577 1.319 0.102 -0.756 -0.162 RESID 56 (V): -2.061 0.033 -0.023 0.249 -0.520 1.203 RESID 57 (K): -5.633 -0.146 -0.108 -0.368 0.985 -0.195 RESID 58 (A): -5.306 0.015 0.773 0.056 0.514 0.347 RESID 59 (D): 0.002 -0.092 0.983 0.409 -0.584 -0.385 RESID 60 (R): -0.068 -0.136 0.158 1.252 0.196 0.378 RESID 61 (I): -0.189 -0.356 -0.051 0.674 -2.943 0.150 RESID 62 (I): 3.384 -0.226 1.166 0.500 -0.021 -0.213 RESID 63 (W): 1.627 -0.274 0.352 0.098 -0.649 0.016 RESID 64 (P): ----- -0.018 1.290 -0.313 0.246 ----- RESID 65 (L): -5.663 -0.036 0.693 -0.184 -0.283 0.104 RESID 66 (D): -3.915 0.257 0.079 -1.766 0.633 -0.522 RESID 67 (K): 0.590 0.158 0.985 -0.240 0.475 0.083 RESID 68 (G): -3.392 ----- 0.710 0.957 ----- -0.153 RESID 69 (L): -3.315 -0.123 -0.339 0.954 1.330 0.196 RESID 70 (E): -0.705 0.244 0.325 -1.824 1.664 -0.824 RESID 71 (H): -0.734 -0.381 -0.214 1.035 1.565 0.070 RESID 72 (H): 2.936 -0.019 3.760 -0.032 -0.945 -0.358 RESID 73 (H): ----- 0.229 ----- -2.174 0.292 ----- RESID 74 (H): 1.263 -0.473 ----- 1.498 1.201 -0.016 RESID 75 (H): -3.178 -0.375 ----- 1.048 4.128 -0.382 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 66 Average Difference: 0.642 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 76 Average Difference: 0.037 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 64 Average Difference: -0.340 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 73 Average Difference: -0.171 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 1.401 ppm Count: 67 Average Difference: -0.256 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 67 Average Difference: 0.042 +/- 0.432 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 123.086 -1.547 RESID 2 (D): HA 4.555 4.555 4.840 -0.285 RESID 2 (D): C 176.030 176.030 175.135 0.895 RESID 2 (D): CA 54.553 54.553 55.217 -0.664 RESID 2 (D): CB 41.304 41.304 41.195 0.109 RESID 2 (D): H 8.515 8.515 8.314 0.201 RESID 3 (M): N 120.469 120.469 121.038 -0.569 RESID 3 (M): HA 4.472 4.472 4.578 -0.106 RESID 3 (M): C 176.040 176.040 174.574 1.466 RESID 3 (M): CA 55.373 55.373 56.037 -0.664 RESID 3 (M): CB 33.196 33.196 32.971 0.225 RESID 3 (M): H 8.340 8.340 7.973 0.367 RESID 4 (E): N 123.512 123.512 125.128 -1.616 RESID 4 (E): HA 4.538 4.538 4.757 -0.219 RESID 4 (E): C 174.592 174.592 174.685 -0.093 RESID 4 (E): CA 54.554 54.554 53.427 1.127 RESID 4 (E): CB 29.646 29.646 30.622 -0.976 RESID 4 (E): H 8.424 8.424 8.493 -0.069 RESID 5 (P): HA 4.402 4.402 4.493 -0.091 RESID 5 (P): C 176.669 176.669 176.162 0.507 RESID 5 (P): CA 63.491 63.491 63.072 0.419 RESID 5 (P): CB 32.002 32.002 30.942 1.060 RESID 6 (C): N 119.970 119.970 121.732 -1.762 RESID 6 (C): HA 4.522 4.522 4.492 0.030 RESID 6 (C): C 175.020 175.020 176.777 -1.757 RESID 6 (C): CA 58.662 58.662 58.073 0.589 RESID 6 (C): CB 27.638 27.638 29.274 -1.636 RESID 6 (C): H 8.539 8.539 7.976 0.563 RESID 7 (L): N 125.146 125.146 117.079 8.067 RESID 7 (L): HA 4.433 4.433 4.392 0.041 RESID 7 (L): C 178.244 178.244 177.483 0.761 RESID 7 (L): CA 55.361 55.361 56.741 -1.380 RESID 7 (L): CB 42.687 42.687 41.751 0.936 RESID 7 (L): H 8.649 8.649 8.329 0.320 RESID 8 (T): N 116.760 116.760 115.368 1.392 RESID 8 (T): HA 3.966 3.966 4.246 -0.280 RESID 8 (T): C 175.108 175.108 175.720 -0.612 RESID 8 (T): CA 64.244 64.244 64.344 -0.100 RESID 8 (T): CB 69.071 69.071 67.904 1.167 RESID 8 (T): H 8.124 8.124 7.601 0.523 RESID 9 (G): N 113.810 113.810 115.688 -1.878 RESID 9 (G): C 174.510 174.510 174.422 0.088 RESID 9 (G): CA 45.012 45.012 44.909 0.103 RESID 9 (G): H 9.095 9.095 9.052 0.043 RESID 10 (T): N 116.938 116.938 120.324 -3.386 RESID 10 (T): HA 4.179 4.179 4.282 -0.103 RESID 10 (T): C 173.450 173.450 173.592 -0.142 RESID 10 (T): CA 64.192 64.192 63.028 1.164 RESID 10 (T): CB 70.093 70.093 69.607 0.486 RESID 10 (T): H 8.002 8.002 7.965 0.037 RESID 11 (K): N 127.263 127.263 128.156 -0.893 RESID 11 (K): HA 4.826 4.826 5.027 -0.201 RESID 11 (K): C 176.157 176.157 176.051 0.106 RESID 11 (K): CA 56.741 56.741 55.172 1.569 RESID 11 (K): CB 32.555 32.555 32.675 -0.120 RESID 11 (K): H 8.514 8.514 8.473 0.041 RESID 12 (V): N 116.892 116.892 118.748 -1.856 RESID 12 (V): HA 4.590 4.590 4.438 0.152 RESID 12 (V): C 174.476 174.476 174.410 0.066 RESID 12 (V): CA 59.212 59.212 58.924 0.288 RESID 12 (V): CB 35.544 35.544 34.334 1.210 RESID 12 (V): H 8.738 8.738 8.817 -0.079 RESID 13 (K): N 118.427 118.427 119.505 -1.078 RESID 13 (K): HA 5.123 5.123 5.229 -0.106 RESID 13 (K): C 174.853 174.853 175.507 -0.654 RESID 13 (K): CA 54.983 54.983 55.092 -0.109 RESID 13 (K): CB 35.787 35.787 35.257 0.530 RESID 13 (K): H 7.677 7.677 8.251 -0.574 RESID 14 (V): N 120.913 120.913 122.960 -2.047 RESID 14 (V): HA 4.826 4.826 4.629 0.197 RESID 14 (V): C 175.645 175.645 174.212 1.433 RESID 14 (V): CA 60.391 60.391 61.420 -1.029 RESID 14 (V): CB 36.027 36.027 34.634 1.393 RESID 14 (V): H 9.178 9.178 9.211 -0.033 RESID 15 (K): N 125.862 125.862 128.315 -2.453 RESID 15 (K): HA 4.582 4.582 4.945 -0.363 RESID 15 (K): C 175.430 175.430 174.386 1.044 RESID 15 (K): CA 56.691 56.691 55.044 1.647 RESID 15 (K): CB 33.764 33.764 33.968 -0.204 RESID 15 (K): H 9.010 9.010 9.282 -0.272 RESID 16 (Y): N 127.499 127.499 128.099 -0.600 RESID 16 (Y): HA 4.638 4.638 4.871 -0.233 RESID 16 (Y): C 175.096 175.096 173.792 1.304 RESID 16 (Y): CA 58.348 58.348 57.418 0.930 RESID 16 (Y): CB 42.493 42.493 41.917 0.576 RESID 16 (Y): H 9.305 9.305 9.217 0.088 RESID 17 (G): N 115.501 115.501 114.455 1.046 RESID 17 (G): C 173.380 173.380 171.814 1.566 RESID 17 (G): CA 44.216 44.216 45.655 -1.439 RESID 17 (G): H 8.383 8.383 7.792 0.591 RESID 18 (R): N 117.847 117.847 120.251 -2.404 RESID 18 (R): HA 4.605 4.605 4.743 -0.138 RESID 18 (R): C 175.941 175.941 177.294 -1.353 RESID 18 (R): CA 55.340 55.340 54.462 0.878 RESID 18 (R): CB 33.186 33.186 30.065 3.121 RESID 18 (R): H 8.305 8.305 8.391 -0.086 RESID 19 (G): N 110.572 110.572 116.498 -5.926 RESID 19 (G): C 176.227 176.227 175.041 1.186 RESID 19 (G): CA 45.890 45.890 46.587 -0.697 RESID 19 (G): H 8.857 8.857 8.766 0.091 RESID 20 (K): HA 4.184 4.184 4.202 -0.018 RESID 20 (K): C 177.694 177.694 178.855 -1.161 RESID 20 (K): CA 58.379 58.379 57.995 0.384 RESID 20 (K): CB 32.493 32.493 32.711 -0.218 RESID 20 (K): H 6.723 6.723 8.370 -1.647 RESID 21 (T): N 108.329 108.329 118.424 -10.095 RESID 21 (T): HA 4.437 4.437 4.252 0.185 RESID 21 (T): C 173.999 173.999 173.310 0.689 RESID 21 (T): CA 60.895 60.895 61.865 -0.970 RESID 21 (T): CB 68.907 68.907 68.123 0.784 RESID 21 (T): H 7.839 7.839 7.846 -0.007 RESID 22 (Q): N 123.126 123.126 122.634 0.492 RESID 22 (Q): HA 4.430 4.430 4.257 0.173 RESID 22 (Q): C 175.190 175.190 174.550 0.640 RESID 22 (Q): CA 56.795 56.795 55.508 1.287 RESID 22 (Q): CB 31.031 31.031 28.754 2.277 RESID 22 (Q): H 7.503 7.503 7.428 0.075 RESID 23 (K): N 126.763 126.763 127.421 -0.658 RESID 23 (K): HA 4.537 4.537 4.436 0.101 RESID 23 (K): C 174.087 174.087 174.636 -0.549 RESID 23 (K): CA 54.444 54.444 54.969 -0.525 RESID 23 (K): CB 36.495 36.495 35.101 1.394 RESID 23 (K): H 8.937 8.937 8.026 0.911 RESID 24 (I): N 120.287 120.287 123.814 -3.527 RESID 24 (I): HA 4.750 4.750 5.048 -0.298 RESID 24 (I): C 175.772 175.772 176.159 -0.387 RESID 24 (I): CA 59.920 59.920 59.752 0.168 RESID 24 (I): CB 39.254 39.254 38.520 0.734 RESID 24 (I): H 7.980 7.980 8.433 -0.453 RESID 25 (Y): N 126.020 126.020 127.575 -1.555 RESID 25 (Y): HA 5.071 5.071 4.865 0.206 RESID 25 (Y): C 175.859 175.859 174.979 0.880 RESID 25 (Y): CA 55.860 55.860 55.408 0.452 RESID 25 (Y): CB 42.467 42.467 40.966 1.501 RESID 25 (Y): H 8.885 8.885 8.990 -0.105 RESID 26 (E): N 121.186 121.186 120.044 1.142 RESID 26 (E): HA 4.642 4.642 5.297 -0.655 RESID 26 (E): C 176.001 176.001 175.743 0.258 RESID 26 (E): CA 57.128 57.128 55.510 1.618 RESID 26 (E): CB 30.723 30.723 30.974 -0.252 RESID 26 (E): H 8.915 8.915 8.790 0.125 RESID 27 (A): N 125.281 125.281 128.232 -2.951 RESID 27 (A): HA 4.970 4.970 4.796 0.174 RESID 27 (A): C 175.178 175.178 175.390 -0.212 RESID 27 (A): CA 51.315 51.315 50.280 1.035 RESID 27 (A): CB 24.655 24.655 22.652 2.003 RESID 27 (A): H 8.834 8.834 9.158 -0.324 RESID 28 (S): N 112.133 112.133 113.188 -1.055 RESID 28 (S): HA 5.328 5.328 5.497 -0.169 RESID 28 (S): C 174.404 174.404 174.411 -0.007 RESID 28 (S): CA 56.133 56.133 55.957 0.176 RESID 28 (S): CB 66.075 66.075 65.121 0.954 RESID 28 (S): H 8.529 8.529 8.690 -0.161 RESID 29 (I): N 122.044 122.044 125.671 -3.627 RESID 29 (I): HA 4.142 4.142 3.943 0.199 RESID 29 (I): C 176.473 176.473 175.868 0.605 RESID 29 (I): CA 61.561 61.561 61.955 -0.394 RESID 29 (I): CB 38.024 38.024 36.766 1.258 RESID 29 (I): H 8.431 8.431 9.177 -0.746 RESID 30 (K): N 128.795 128.795 126.983 1.812 RESID 30 (K): HA 4.410 4.410 4.402 0.008 RESID 30 (K): C 176.559 176.559 175.912 0.647 RESID 30 (K): CA 57.009 57.009 55.859 1.150 RESID 30 (K): CB 33.881 33.881 35.373 -1.492 RESID 30 (K): H 9.687 9.687 8.900 0.787 RESID 31 (S): N 111.044 111.044 112.170 -1.126 RESID 31 (S): HA 4.671 4.671 4.753 -0.082 RESID 31 (S): C 172.457 172.457 172.275 0.182 RESID 31 (S): CA 57.353 57.353 57.600 -0.247 RESID 31 (S): CB 64.824 64.824 66.323 -1.499 RESID 31 (S): H 7.537 7.537 7.785 -0.248 RESID 32 (T): N 113.911 113.911 115.340 -1.429 RESID 32 (T): HA 5.564 5.564 4.957 0.607 RESID 32 (T): C 173.003 173.003 173.364 -0.361 RESID 32 (T): CA 60.589 60.589 60.945 -0.356 RESID 32 (T): CB 72.217 72.217 71.372 0.845 RESID 32 (T): H 8.237 8.237 8.327 -0.090 RESID 33 (E): N 123.514 123.514 123.330 0.184 RESID 33 (E): HA 4.628 4.628 4.684 -0.056 RESID 33 (E): C 173.487 173.487 174.616 -1.129 RESID 33 (E): CA 55.456 55.456 55.080 0.376 RESID 33 (E): CB 34.099 34.099 34.368 -0.269 RESID 33 (E): H 8.970 8.970 9.253 -0.283 RESID 34 (I): N 122.095 122.095 122.075 0.020 RESID 34 (I): HA 4.735 4.735 4.691 0.044 RESID 34 (I): C 175.620 175.620 175.101 0.519 RESID 34 (I): CA 60.047 60.047 60.354 -0.307 RESID 34 (I): CB 38.657 38.657 39.244 -0.587 RESID 34 (I): H 8.505 8.505 8.630 -0.125 RESID 35 (D): N 127.840 127.840 128.557 -0.717 RESID 35 (D): HA 4.773 4.773 4.798 -0.025 RESID 35 (D): C 175.804 175.804 175.484 0.320 RESID 35 (D): CA 53.235 53.235 53.267 -0.032 RESID 35 (D): CB 43.419 43.419 43.238 0.181 RESID 35 (D): H 8.948 8.948 9.004 -0.056 RESID 36 (D): N 127.315 127.315 127.015 0.300 RESID 36 (D): HA 4.263 4.263 4.341 -0.078 RESID 36 (D): C 175.993 175.993 176.603 -0.610 RESID 36 (D): CA 55.120 55.120 54.472 0.648 RESID 36 (D): CB 39.659 39.659 40.594 -0.935 RESID 36 (D): H 9.065 9.065 8.902 0.163 RESID 37 (G): N 103.112 103.112 107.991 -4.879 RESID 37 (G): C 173.541 173.541 173.514 0.027 RESID 37 (G): CA 45.471 45.471 45.184 0.286 RESID 37 (G): H 8.045 8.045 8.530 -0.485 RESID 38 (E): N 121.172 121.172 119.520 1.652 RESID 38 (E): HA 4.651 4.651 4.627 0.024 RESID 38 (E): C 174.246 174.246 175.421 -1.175 RESID 38 (E): CA 54.719 54.719 54.710 0.009 RESID 38 (E): CB 32.205 32.205 31.772 0.433 RESID 38 (E): H 7.769 7.769 7.366 0.403 RESID 39 (V): N 123.983 123.983 122.474 1.509 RESID 39 (V): HA 4.210 4.210 4.582 -0.372 RESID 39 (V): C 174.546 174.546 175.279 -0.733 RESID 39 (V): CA 63.041 63.041 61.545 1.496 RESID 39 (V): CB 32.269 32.269 31.786 0.483 RESID 39 (V): H 8.455 8.455 8.797 -0.342 RESID 40 (L): N 127.105 127.105 127.226 -0.121 RESID 40 (L): HA 5.092 5.092 5.315 -0.223 RESID 40 (L): C 175.819 175.819 175.966 -0.147 RESID 40 (L): CA 53.253 53.253 53.676 -0.423 RESID 40 (L): CB 46.490 46.490 44.515 1.975 RESID 40 (L): H 8.947 8.947 9.182 -0.235 RESID 41 (Y): N 119.021 119.021 120.920 -1.899 RESID 41 (Y): HA 5.107 5.107 5.022 0.085 RESID 41 (Y): C 173.968 173.968 174.516 -0.548 RESID 41 (Y): CA 56.856 56.856 57.376 -0.520 RESID 41 (Y): CB 41.142 41.142 41.628 -0.486 RESID 41 (Y): H 9.337 9.337 9.658 -0.321 RESID 42 (L): N 128.770 128.770 124.113 4.657 RESID 42 (L): HA 3.973 3.973 4.520 -0.547 RESID 42 (L): C 175.491 175.491 174.329 1.162 RESID 42 (L): CA 53.367 53.367 53.499 -0.132 RESID 42 (L): CB 39.696 39.696 42.922 -3.226 RESID 42 (L): H 8.304 8.304 9.069 -0.765 RESID 43 (V): N 121.269 121.269 127.260 -5.991 RESID 43 (V): HA 4.980 4.980 4.869 0.111 RESID 43 (V): C 173.257 173.257 173.688 -0.431 RESID 43 (V): CA 58.311 58.311 59.175 -0.863 RESID 43 (V): CB 34.054 34.054 35.251 -1.197 RESID 43 (V): H 8.847 8.847 8.875 -0.028 RESID 44 (H): N 118.126 118.126 123.154 -5.028 RESID 44 (H): C 174.272 174.272 173.661 0.611 RESID 44 (H): CA 53.319 53.319 52.150 1.169 RESID 44 (H): CB 31.016 31.016 32.415 -1.399 RESID 44 (H): H 8.286 8.286 9.222 -0.936 RESID 45 (Y): N 127.711 127.711 122.055 5.656 RESID 45 (Y): HA 4.099 4.099 4.625 -0.526 RESID 45 (Y): C 175.343 175.343 175.695 -0.352 RESID 45 (Y): CA 58.240 58.240 56.582 1.658 RESID 45 (Y): CB 37.500 37.500 37.130 0.370 RESID 45 (Y): H 8.013 8.013 9.117 -1.104 RESID 46 (Y): N 121.373 121.373 121.637 -0.264 RESID 46 (Y): HA 4.214 4.214 4.100 0.114 RESID 46 (Y): CA 58.945 58.945 58.437 0.508 RESID 46 (Y): CB 38.400 38.400 38.175 0.225 RESID 46 (Y): H 7.842 7.842 8.283 -0.441 RESID 47 (G): CA 45.147 45.147 45.502 -0.355 RESID 48 (W): N 121.413 121.413 124.388 -2.975 RESID 48 (W): CA 55.966 55.966 57.383 -1.417 RESID 48 (W): CB 30.399 30.399 31.351 -0.952 RESID 48 (W): H 8.105 8.105 7.659 0.446 RESID 50 (V): HA 4.174 4.174 3.855 0.319 RESID 50 (V): CA 62.883 62.883 66.404 -3.521 RESID 50 (V): CB 32.224 32.224 32.096 0.128 RESID 51 (R): HA 4.118 4.118 4.464 -0.346 RESID 51 (R): C 176.010 176.010 175.897 0.113 RESID 51 (R): CA 57.004 57.004 55.493 1.511 RESID 51 (R): CB 29.934 29.934 30.505 -0.571 RESID 52 (Y): N 119.263 119.263 120.125 -0.862 RESID 52 (Y): HA 4.636 4.636 4.525 0.111 RESID 52 (Y): CA 58.000 58.000 56.654 1.346 RESID 52 (Y): CB 38.804 38.804 36.524 2.280 RESID 52 (Y): H 7.860 7.860 8.029 -0.169 RESID 53 (D): N 122.103 122.103 121.277 0.826 RESID 53 (D): HA 4.977 4.977 4.643 0.334 RESID 53 (D): CA 55.272 55.272 55.470 -0.198 RESID 53 (D): CB 40.304 40.304 41.506 -1.202 RESID 53 (D): H 8.014 8.014 8.026 -0.012 RESID 54 (E): N 119.733 119.733 121.899 -2.166 RESID 54 (E): HA 4.773 4.773 4.591 0.182 RESID 54 (E): C 174.099 174.099 174.819 -0.720 RESID 54 (E): CA 54.878 54.878 54.460 0.418 RESID 54 (E): CB 34.131 34.131 34.154 -0.023 RESID 54 (E): H 8.018 8.018 8.722 -0.704 RESID 55 (W): N 124.675 124.675 122.653 2.022 RESID 55 (W): HA 5.244 5.244 5.794 -0.550 RESID 55 (W): C 177.088 177.088 176.132 0.956 RESID 55 (W): CA 56.389 56.389 56.007 0.382 RESID 55 (W): CB 29.413 29.413 30.526 -1.113 RESID 55 (W): H 8.760 8.760 8.746 0.014 RESID 56 (V): N 119.873 119.873 117.572 2.301 RESID 56 (V): HA 4.924 4.924 4.858 0.066 RESID 56 (V): C 174.866 174.866 174.250 0.616 RESID 56 (V): CA 58.968 58.968 58.919 0.049 RESID 56 (V): CB 35.861 35.861 35.222 0.639 RESID 56 (V): H 10.006 10.006 8.974 1.032 RESID 57 (K): N 120.466 120.466 123.033 -2.567 RESID 57 (K): HA 4.865 4.865 5.043 -0.177 RESID 57 (K): C 178.120 178.120 178.470 -0.350 RESID 57 (K): CA 56.441 56.441 56.357 0.084 RESID 57 (K): CB 34.184 34.184 33.731 0.453 RESID 57 (K): H 8.361 8.361 8.645 -0.284 RESID 58 (A): N 120.318 120.318 125.810 -5.492 RESID 58 (A): HA 4.154 4.154 4.128 0.026 RESID 58 (A): C 179.508 179.508 178.988 0.520 RESID 58 (A): CA 55.689 55.689 55.814 -0.125 RESID 58 (A): CB 19.474 19.474 19.080 0.394 RESID 58 (A): H 9.064 9.064 8.771 0.293 RESID 59 (D): N 113.824 113.824 113.742 0.082 RESID 59 (D): HA 4.537 4.537 4.534 0.003 RESID 59 (D): C 177.499 177.499 176.712 0.787 RESID 59 (D): CA 55.653 55.653 55.120 0.533 RESID 59 (D): CB 39.734 39.734 40.118 -0.384 RESID 59 (D): H 8.256 8.256 8.867 -0.611 RESID 60 (R): N 118.041 118.041 117.511 0.530 RESID 60 (R): HA 4.291 4.291 4.566 -0.275 RESID 60 (R): C 174.918 174.918 175.186 -0.268 RESID 60 (R): CA 56.144 56.144 55.318 0.826 RESID 60 (R): CB 31.009 31.009 30.932 0.077 RESID 60 (R): H 7.931 7.931 7.791 0.140 RESID 61 (I): N 118.787 118.787 120.717 -1.930 RESID 61 (I): HA 4.117 4.117 4.719 -0.602 RESID 61 (I): C 175.243 175.243 175.478 -0.235 RESID 61 (I): CA 60.413 60.413 60.106 0.307 RESID 61 (I): CB 38.428 38.428 40.306 -1.878 RESID 61 (I): H 7.463 7.463 7.439 0.024 RESID 62 (I): N 127.975 127.975 126.631 1.344 RESID 62 (I): HA 4.156 4.156 4.360 -0.204 RESID 62 (I): C 175.867 175.867 174.505 1.362 RESID 62 (I): CA 60.436 60.436 59.827 0.609 RESID 62 (I): CB 38.319 38.319 38.524 -0.205 RESID 62 (I): H 8.773 8.773 8.993 -0.220 RESID 63 (W): N 131.233 131.233 130.427 0.806 RESID 63 (W): HA 4.562 4.562 4.806 -0.244 RESID 63 (W): C 174.859 174.859 174.535 0.324 RESID 63 (W): CA 55.542 55.542 55.714 -0.172 RESID 63 (W): CB 28.659 28.659 28.916 -0.257 RESID 63 (W): H 8.506 8.506 8.394 0.112 RESID 64 (P): HA 4.549 4.549 4.357 0.192 RESID 64 (P): C 176.966 176.966 176.039 0.927 RESID 64 (P): CA 63.131 63.131 63.319 -0.188 RESID 64 (P): CB 32.025 32.025 31.941 0.084 RESID 65 (L): N 121.886 121.886 125.834 -3.948 RESID 65 (L): HA 4.333 4.333 4.531 -0.198 RESID 65 (L): C 177.243 177.243 176.464 0.779 RESID 65 (L): CA 55.492 55.492 55.304 0.188 RESID 65 (L): CB 42.370 42.370 42.814 -0.444 RESID 65 (L): H 8.426 8.426 8.082 0.344 RESID 66 (D): N 120.509 120.509 121.554 -1.045 RESID 66 (D): HA 4.578 4.578 4.368 0.210 RESID 66 (D): C 176.402 176.402 175.064 1.338 RESID 66 (D): CA 54.249 54.249 55.683 -1.434 RESID 66 (D): CB 41.156 41.156 40.835 0.321 RESID 66 (D): H 8.348 8.348 8.641 -0.293 RESID 67 (K): N 121.925 121.925 118.847 3.078 RESID 67 (K): HA 4.278 4.278 4.462 -0.184 RESID 67 (K): C 177.158 177.158 175.759 1.399 RESID 67 (K): CA 56.599 56.599 55.905 0.694 RESID 67 (K): CB 32.753 32.753 32.688 0.065 RESID 67 (K): H 8.327 8.327 7.813 0.514 RESID 68 (G): N 109.417 109.417 107.371 2.046 RESID 68 (G): C 174.413 174.413 172.891 1.522 RESID 68 (G): CA 45.623 45.623 44.782 0.841 RESID 68 (G): H 8.558 8.558 7.894 0.664 RESID 69 (L): N 120.937 120.937 118.412 2.525 RESID 69 (L): HA 4.255 4.255 4.118 0.137 RESID 69 (L): C 177.559 177.559 175.876 1.683 RESID 69 (L): CA 55.326 55.326 54.477 0.849 RESID 69 (L): CB 42.169 42.169 42.052 0.117 RESID 69 (L): H 7.972 7.972 7.715 0.257 RESID 70 (E): N 120.764 120.764 123.529 -2.765 RESID 70 (E): HA 4.126 4.126 4.232 -0.106 RESID 70 (E): C 176.435 176.435 176.200 0.235 RESID 70 (E): CA 57.150 57.150 55.391 1.759 RESID 70 (E): CB 29.859 29.859 30.534 -0.675 RESID 70 (E): H 8.443 8.443 8.384 0.059 RESID 71 (H): N 119.554 119.554 122.252 -2.698 RESID 71 (H): HA 4.598 4.598 4.651 -0.053 RESID 71 (H): C 174.001 174.001 174.837 -0.836 RESID 71 (H): CA 56.078 56.078 55.811 0.267 RESID 71 (H): CB 30.551 30.551 28.693 1.858 RESID 71 (H): H 8.223 8.223 8.628 -0.405 RESID 72 (H): N 125.509 125.509 123.178 2.331 RESID 72 (H): HA 4.414 4.414 4.447 -0.033 RESID 72 (H): C 179.225 179.225 175.255 3.970 RESID 72 (H): CA 57.363 57.363 57.223 0.140 RESID 72 (H): CB 30.450 30.450 30.550 -0.100 RESID 72 (H): H 8.101 8.101 8.281 -0.180 RESID 73 (H): HA 4.544 4.544 4.620 -0.076 RESID 73 (H): CA 56.078 56.078 56.416 -0.338 RESID 73 (H): CB 30.551 30.551 30.320 0.231 RESID 74 (H): N 120.202 120.202 123.407 -3.205 RESID 74 (H): HA 4.202 4.202 4.357 -0.155 RESID 74 (H): CA 56.035 56.035 57.041 -1.006 RESID 74 (H): CB 30.232 30.232 29.623 0.609 RESID 74 (H): H 8.189 8.189 8.501 -0.312 RESID 75 (H): N 120.367 120.367 120.363 0.004 RESID 75 (H): HA 4.423 4.423 4.709 -0.286 RESID 75 (H): CA 55.515 55.515 54.553 0.962 RESID 75 (H): CB 33.268 33.268 31.265 2.003 RESID 75 (H): H 8.258 8.258 7.657 0.601 N HA C CA CB H RESID 3 (M): -0.569 -0.106 1.466 -0.664 0.225 0.367 RESID 4 (E): -1.616 -0.219 -0.093 1.127 -0.976 -0.069 RESID 5 (P): ----- -0.091 0.507 0.419 1.060 ----- RESID 6 (C): -1.762 0.030 -1.757 0.589 -1.636 0.563 RESID 7 (L): 8.067 0.041 0.761 -1.380 0.936 0.320 RESID 8 (T): 1.392 -0.280 -0.612 -0.100 1.167 0.523 RESID 9 (G): -1.878 ----- 0.088 0.103 ----- 0.043 RESID 10 (T): -3.386 -0.103 -0.142 1.164 0.486 0.037 RESID 11 (K): -0.893 -0.201 0.106 1.569 -0.120 0.041 RESID 12 (V): -1.856 0.152 0.066 0.288 1.210 -0.079 RESID 13 (K): -1.078 -0.106 -0.654 -0.109 0.530 -0.574 RESID 14 (V): -2.047 0.197 1.433 -1.029 1.393 -0.033 RESID 15 (K): -2.453 -0.363 1.044 1.647 -0.204 -0.272 RESID 16 (Y): -0.600 -0.233 1.304 0.930 0.576 0.088 RESID 17 (G): 1.046 ----- 1.566 -1.439 ----- 0.591 RESID 18 (R): -2.404 -0.138 -1.353 0.878 3.121 -0.086 RESID 19 (G): -5.926 ----- 1.186 -0.697 ----- 0.091 RESID 20 (K): ----- -0.018 -1.161 0.384 -0.218 -1.647 RESID 21 (T): -10.095 0.185 0.689 -0.970 0.784 -0.007 RESID 22 (Q): 0.492 0.173 0.640 1.287 2.277 0.075 RESID 23 (K): -0.658 0.101 -0.549 -0.525 1.394 0.911 RESID 24 (I): -3.527 -0.298 -0.387 0.168 0.734 -0.453 RESID 25 (Y): -1.555 0.206 0.880 0.452 1.501 -0.105 RESID 26 (E): 1.142 -0.655 0.258 1.618 -0.252 0.125 RESID 27 (A): -2.951 0.174 -0.212 1.035 2.003 -0.324 RESID 28 (S): -1.055 -0.169 -0.007 0.176 0.954 -0.161 RESID 29 (I): -3.627 0.199 0.605 -0.394 1.258 -0.746 RESID 30 (K): 1.812 0.008 0.647 1.150 -1.492 0.787 RESID 31 (S): -1.126 -0.082 0.182 -0.247 -1.499 -0.248 RESID 32 (T): -1.429 0.607 -0.361 -0.356 0.845 -0.090 RESID 33 (E): 0.184 -0.056 -1.129 0.376 -0.269 -0.283 RESID 34 (I): 0.020 0.044 0.519 -0.307 -0.587 -0.125 RESID 35 (D): -0.717 -0.025 0.320 -0.032 0.181 -0.056 RESID 36 (D): 0.300 -0.078 -0.610 0.648 -0.935 0.163 RESID 37 (G): -4.879 ----- 0.027 0.286 ----- -0.485 RESID 38 (E): 1.652 0.024 -1.175 0.009 0.433 0.403 RESID 39 (V): 1.509 -0.372 -0.733 1.496 0.483 -0.342 RESID 40 (L): -0.121 -0.223 -0.147 -0.423 1.975 -0.235 RESID 41 (Y): -1.899 0.085 -0.548 -0.520 -0.486 -0.321 RESID 42 (L): 4.657 -0.547 1.162 -0.132 -3.226 -0.765 RESID 43 (V): -5.991 0.111 -0.431 -0.863 -1.197 -0.028 RESID 44 (H): -5.028 ----- 0.611 1.169 -1.399 -0.936 RESID 45 (Y): 5.656 -0.526 -0.352 1.658 0.370 -1.104 RESID 46 (Y): -0.264 0.114 ----- 0.508 0.225 -0.441 RESID 47 (G): ----- ----- ----- -0.355 ----- ----- RESID 48 (W): -2.975 ----- ----- -1.417 -0.952 0.446 RESID 50 (V): ----- 0.319 ----- -3.521 0.128 ----- RESID 51 (R): ----- -0.346 0.113 1.511 -0.571 ----- RESID 52 (Y): -0.862 0.111 ----- 1.346 2.280 -0.169 RESID 53 (D): 0.826 0.334 ----- -0.198 -1.202 -0.012 RESID 54 (E): -2.166 0.182 -0.720 0.418 -0.023 -0.704 RESID 55 (W): 2.022 -0.550 0.956 0.382 -1.113 0.014 RESID 56 (V): 2.301 0.066 0.616 0.049 0.639 1.032 RESID 57 (K): -2.567 -0.177 -0.350 0.084 0.453 -0.284 RESID 58 (A): -5.492 0.026 0.520 -0.125 0.394 0.293 RESID 59 (D): 0.082 0.003 0.787 0.533 -0.384 -0.611 RESID 60 (R): 0.530 -0.275 -0.268 0.826 0.077 0.140 RESID 61 (I): -1.930 -0.602 -0.235 0.307 -1.878 0.024 RESID 62 (I): 1.344 -0.204 1.362 0.609 -0.205 -0.220 RESID 63 (W): 0.806 -0.244 0.324 -0.172 -0.257 0.112 RESID 64 (P): ----- 0.192 0.927 -0.188 0.084 ----- RESID 65 (L): -3.948 -0.198 0.779 0.188 -0.444 0.344 RESID 66 (D): -1.045 0.210 1.338 -1.434 0.321 -0.293 RESID 67 (K): 3.078 -0.184 1.399 0.694 0.065 0.514 RESID 68 (G): 2.046 ----- 1.522 0.841 ----- 0.664 RESID 69 (L): 2.525 0.137 1.683 0.849 0.117 0.257 RESID 70 (E): -2.765 -0.106 0.235 1.759 -0.675 0.059 RESID 71 (H): -2.698 -0.053 -0.836 0.267 1.858 -0.405 RESID 72 (H): 2.331 -0.033 3.970 0.140 -0.100 -0.180 RESID 73 (H): ----- -0.076 ----- -0.338 0.231 ----- RESID 74 (H): -3.205 -0.155 ----- -1.006 0.609 -0.312 RESID 75 (H): 0.004 -0.286 ----- 0.962 2.003 0.601 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 66 Average Difference: 0.860 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 76 Average Difference: 0.037 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 64 Average Difference: -0.292 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 73 Average Difference: -0.182 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 67 Average Difference: -0.197 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 67 Average Difference: 0.050 +/- 0.467 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 118.637 2.902 RESID 2 (D): HA 4.555 4.555 4.406 0.149 RESID 2 (D): C 176.030 176.030 175.036 0.994 RESID 2 (D): CA 54.553 54.553 56.056 -1.503 RESID 2 (D): CB 41.304 41.304 40.014 1.290 RESID 2 (D): H 8.515 8.515 8.571 -0.056 RESID 3 (M): N 120.469 120.469 113.164 7.305 RESID 3 (M): HA 4.472 4.472 4.672 -0.200 RESID 3 (M): C 176.040 176.040 174.807 1.233 RESID 3 (M): CA 55.373 55.373 54.814 0.559 RESID 3 (M): CB 33.196 33.196 34.995 -1.798 RESID 3 (M): H 8.340 8.340 7.383 0.957 RESID 4 (E): N 123.512 123.512 120.926 2.586 RESID 4 (E): HA 4.538 4.538 4.897 -0.359 RESID 4 (E): C 174.592 174.592 174.862 -0.270 RESID 4 (E): CA 54.554 54.554 53.548 1.006 RESID 4 (E): CB 29.646 29.646 29.999 -0.353 RESID 4 (E): H 8.424 8.424 8.766 -0.342 RESID 5 (P): HA 4.402 4.402 4.452 -0.050 RESID 5 (P): C 176.669 176.669 176.135 0.534 RESID 5 (P): CA 63.491 63.491 62.922 0.569 RESID 5 (P): CB 32.002 32.002 30.991 1.011 RESID 6 (C): N 119.970 119.970 121.661 -1.691 RESID 6 (C): HA 4.522 4.522 4.582 -0.060 RESID 6 (C): C 175.020 175.020 175.370 -0.350 RESID 6 (C): CA 58.662 58.662 57.782 0.880 RESID 6 (C): CB 27.638 27.638 29.272 -1.634 RESID 6 (C): H 8.539 8.539 8.245 0.294 RESID 7 (L): N 125.146 125.146 121.736 3.410 RESID 7 (L): HA 4.433 4.433 4.782 -0.349 RESID 7 (L): C 178.244 178.244 176.785 1.459 RESID 7 (L): CA 55.361 55.361 54.468 0.893 RESID 7 (L): CB 42.687 42.687 41.237 1.450 RESID 7 (L): H 8.649 8.649 8.960 -0.311 RESID 8 (T): N 116.760 116.760 111.521 5.239 RESID 8 (T): HA 3.966 3.966 4.319 -0.353 RESID 8 (T): C 175.108 175.108 176.771 -1.663 RESID 8 (T): CA 64.244 64.244 63.106 1.137 RESID 8 (T): CB 69.071 69.071 68.485 0.586 RESID 8 (T): H 8.124 8.124 7.698 0.426 RESID 9 (G): N 113.810 113.810 115.821 -2.011 RESID 9 (G): C 174.510 174.510 174.306 0.204 RESID 9 (G): CA 45.012 45.012 45.281 -0.269 RESID 9 (G): H 9.095 9.095 9.034 0.061 RESID 10 (T): N 116.938 116.938 118.611 -1.673 RESID 10 (T): HA 4.179 4.179 4.173 0.006 RESID 10 (T): C 173.450 173.450 174.043 -0.593 RESID 10 (T): CA 64.192 64.192 62.948 1.244 RESID 10 (T): CB 70.093 70.093 69.519 0.574 RESID 10 (T): H 8.002 8.002 7.887 0.115 RESID 11 (K): N 127.263 127.263 127.263 0.000 RESID 11 (K): HA 4.826 4.826 4.852 -0.026 RESID 11 (K): C 176.157 176.157 176.497 -0.340 RESID 11 (K): CA 56.741 56.741 54.920 1.821 RESID 11 (K): CB 32.555 32.555 32.734 -0.179 RESID 11 (K): H 8.514 8.514 8.531 -0.017 RESID 12 (V): N 116.892 116.892 118.013 -1.121 RESID 12 (V): HA 4.590 4.590 4.444 0.146 RESID 12 (V): C 174.476 174.476 173.687 0.789 RESID 12 (V): CA 59.212 59.212 59.113 0.099 RESID 12 (V): CB 35.544 35.544 35.005 0.538 RESID 12 (V): H 8.738 8.738 8.816 -0.078 RESID 13 (K): N 118.427 118.427 119.998 -1.571 RESID 13 (K): HA 5.123 5.123 4.954 0.169 RESID 13 (K): C 174.853 174.853 174.648 0.205 RESID 13 (K): CA 54.983 54.983 54.792 0.191 RESID 13 (K): CB 35.787 35.787 36.140 -0.353 RESID 13 (K): H 7.677 7.677 8.477 -0.800 RESID 14 (V): N 120.913 120.913 123.753 -2.840 RESID 14 (V): HA 4.826 4.826 4.327 0.499 RESID 14 (V): C 175.645 175.645 173.748 1.897 RESID 14 (V): CA 60.391 60.391 61.598 -1.207 RESID 14 (V): CB 36.027 36.027 35.529 0.498 RESID 14 (V): H 9.178 9.178 9.374 -0.196 RESID 15 (K): N 125.862 125.862 128.245 -2.383 RESID 15 (K): HA 4.582 4.582 5.034 -0.452 RESID 15 (K): C 175.430 175.430 174.365 1.065 RESID 15 (K): CA 56.691 56.691 55.085 1.606 RESID 15 (K): CB 33.764 33.764 34.014 -0.250 RESID 15 (K): H 9.010 9.010 8.557 0.453 RESID 16 (Y): N 127.499 127.499 126.990 0.509 RESID 16 (Y): HA 4.638 4.638 4.713 -0.075 RESID 16 (Y): C 175.096 175.096 173.312 1.784 RESID 16 (Y): CA 58.348 58.348 57.566 0.782 RESID 16 (Y): CB 42.493 42.493 42.316 0.177 RESID 16 (Y): H 9.305 9.305 8.901 0.404 RESID 17 (G): N 115.501 115.501 112.871 2.630 RESID 17 (G): C 173.380 173.380 171.556 1.824 RESID 17 (G): CA 44.216 44.216 45.281 -1.065 RESID 17 (G): H 8.383 8.383 7.868 0.515 RESID 18 (R): N 117.847 117.847 120.668 -2.821 RESID 18 (R): HA 4.605 4.605 4.440 0.165 RESID 18 (R): C 175.941 175.941 176.955 -1.014 RESID 18 (R): CA 55.340 55.340 55.337 0.002 RESID 18 (R): CB 33.186 33.186 29.926 3.260 RESID 18 (R): H 8.305 8.305 8.382 -0.077 RESID 19 (G): N 110.572 110.572 116.878 -6.306 RESID 19 (G): C 176.227 176.227 174.579 1.648 RESID 19 (G): CA 45.890 45.890 46.597 -0.707 RESID 19 (G): H 8.857 8.857 8.737 0.120 RESID 20 (K): HA 4.184 4.184 4.291 -0.107 RESID 20 (K): C 177.694 177.694 178.337 -0.643 RESID 20 (K): CA 58.379 58.379 57.131 1.248 RESID 20 (K): CB 32.493 32.493 33.189 -0.696 RESID 20 (K): H 6.723 6.723 8.258 -1.535 RESID 21 (T): N 108.329 108.329 119.915 -11.586 RESID 21 (T): HA 4.437 4.437 4.154 0.283 RESID 21 (T): C 173.999 173.999 172.617 1.382 RESID 21 (T): CA 60.895 60.895 62.512 -1.617 RESID 21 (T): CB 68.907 68.907 67.628 1.279 RESID 21 (T): H 7.839 7.839 7.989 -0.150 RESID 22 (Q): N 123.126 123.126 121.563 1.563 RESID 22 (Q): HA 4.430 4.430 4.594 -0.164 RESID 22 (Q): C 175.190 175.190 174.975 0.215 RESID 22 (Q): CA 56.795 56.795 54.756 2.039 RESID 22 (Q): CB 31.031 31.031 30.543 0.488 RESID 22 (Q): H 7.503 7.503 7.546 -0.043 RESID 23 (K): N 126.763 126.763 126.460 0.303 RESID 23 (K): HA 4.537 4.537 4.429 0.108 RESID 23 (K): C 174.087 174.087 174.833 -0.746 RESID 23 (K): CA 54.444 54.444 54.392 0.052 RESID 23 (K): CB 36.495 36.495 35.238 1.257 RESID 23 (K): H 8.937 8.937 8.268 0.669 RESID 24 (I): N 120.287 120.287 122.637 -2.350 RESID 24 (I): HA 4.750 4.750 5.065 -0.315 RESID 24 (I): C 175.772 175.772 175.642 0.130 RESID 24 (I): CA 59.920 59.920 60.159 -0.239 RESID 24 (I): CB 39.254 39.254 38.795 0.459 RESID 24 (I): H 7.980 7.980 8.245 -0.265 RESID 25 (Y): N 126.020 126.020 124.915 1.105 RESID 25 (Y): HA 5.071 5.071 4.995 0.076 RESID 25 (Y): C 175.859 175.859 173.533 2.326 RESID 25 (Y): CA 55.860 55.860 54.626 1.234 RESID 25 (Y): CB 42.467 42.467 39.774 2.693 RESID 25 (Y): H 8.885 8.885 9.343 -0.458 RESID 26 (E): N 121.186 121.186 119.741 1.445 RESID 26 (E): HA 4.642 4.642 4.953 -0.311 RESID 26 (E): C 176.001 176.001 175.398 0.603 RESID 26 (E): CA 57.128 57.128 55.428 1.700 RESID 26 (E): CB 30.723 30.723 32.110 -1.387 RESID 26 (E): H 8.915 8.915 8.824 0.091 RESID 27 (A): N 125.281 125.281 126.549 -1.268 RESID 27 (A): HA 4.970 4.970 4.630 0.340 RESID 27 (A): C 175.178 175.178 175.306 -0.128 RESID 27 (A): CA 51.315 51.315 50.212 1.103 RESID 27 (A): CB 24.655 24.655 22.156 2.499 RESID 27 (A): H 8.834 8.834 9.003 -0.169 RESID 28 (S): N 112.133 112.133 112.999 -0.866 RESID 28 (S): HA 5.328 5.328 5.421 -0.093 RESID 28 (S): C 174.404 174.404 173.513 0.891 RESID 28 (S): CA 56.133 56.133 56.969 -0.836 RESID 28 (S): CB 66.075 66.075 66.461 -0.386 RESID 28 (S): H 8.529 8.529 8.074 0.455 RESID 29 (I): N 122.044 122.044 124.901 -2.857 RESID 29 (I): HA 4.142 4.142 4.261 -0.119 RESID 29 (I): C 176.473 176.473 176.133 0.340 RESID 29 (I): CA 61.561 61.561 60.402 1.159 RESID 29 (I): CB 38.024 38.024 37.129 0.895 RESID 29 (I): H 8.431 8.431 8.749 -0.318 RESID 30 (K): N 128.795 128.795 129.380 -0.585 RESID 30 (K): HA 4.410 4.410 4.302 0.108 RESID 30 (K): C 176.559 176.559 175.993 0.566 RESID 30 (K): CA 57.009 57.009 55.715 1.294 RESID 30 (K): CB 33.881 33.881 34.484 -0.603 RESID 30 (K): H 9.687 9.687 8.833 0.854 RESID 31 (S): N 111.044 111.044 111.766 -0.722 RESID 31 (S): HA 4.671 4.671 4.809 -0.138 RESID 31 (S): C 172.457 172.457 172.410 0.047 RESID 31 (S): CA 57.353 57.353 57.568 -0.215 RESID 31 (S): CB 64.824 64.824 65.563 -0.739 RESID 31 (S): H 7.537 7.537 7.556 -0.019 RESID 32 (T): N 113.911 113.911 115.005 -1.094 RESID 32 (T): HA 5.564 5.564 4.974 0.590 RESID 32 (T): C 173.003 173.003 173.382 -0.379 RESID 32 (T): CA 60.589 60.589 61.295 -0.706 RESID 32 (T): CB 72.217 72.217 71.587 0.630 RESID 32 (T): H 8.237 8.237 8.341 -0.104 RESID 33 (E): N 123.514 123.514 122.505 1.009 RESID 33 (E): HA 4.628 4.628 4.763 -0.135 RESID 33 (E): C 173.487 173.487 174.654 -1.167 RESID 33 (E): CA 55.456 55.456 54.833 0.623 RESID 33 (E): CB 34.099 34.099 32.900 1.199 RESID 33 (E): H 8.970 8.970 9.150 -0.180 RESID 34 (I): N 122.095 122.095 121.876 0.219 RESID 34 (I): HA 4.735 4.735 4.775 -0.040 RESID 34 (I): C 175.620 175.620 175.035 0.585 RESID 34 (I): CA 60.047 60.047 60.230 -0.183 RESID 34 (I): CB 38.657 38.657 39.425 -0.768 RESID 34 (I): H 8.505 8.505 8.582 -0.077 RESID 35 (D): N 127.840 127.840 128.310 -0.470 RESID 35 (D): HA 4.773 4.773 4.846 -0.073 RESID 35 (D): C 175.804 175.804 175.743 0.061 RESID 35 (D): CA 53.235 53.235 53.463 -0.228 RESID 35 (D): CB 43.419 43.419 44.105 -0.686 RESID 35 (D): H 8.948 8.948 9.110 -0.162 RESID 36 (D): N 127.315 127.315 126.260 1.055 RESID 36 (D): HA 4.263 4.263 4.325 -0.062 RESID 36 (D): C 175.993 175.993 176.358 -0.365 RESID 36 (D): CA 55.120 55.120 54.553 0.567 RESID 36 (D): CB 39.659 39.659 40.597 -0.938 RESID 36 (D): H 9.065 9.065 8.817 0.248 RESID 37 (G): N 103.112 103.112 103.799 -0.687 RESID 37 (G): C 173.541 173.541 173.708 -0.167 RESID 37 (G): CA 45.471 45.471 45.050 0.421 RESID 37 (G): H 8.045 8.045 8.254 -0.209 RESID 38 (E): N 121.172 121.172 120.085 1.087 RESID 38 (E): HA 4.651 4.651 4.709 -0.058 RESID 38 (E): C 174.246 174.246 174.964 -0.718 RESID 38 (E): CA 54.719 54.719 54.770 -0.051 RESID 38 (E): CB 32.205 32.205 31.848 0.357 RESID 38 (E): H 7.769 7.769 7.858 -0.089 RESID 39 (V): N 123.983 123.983 124.921 -0.938 RESID 39 (V): HA 4.210 4.210 4.883 -0.673 RESID 39 (V): C 174.546 174.546 174.334 0.212 RESID 39 (V): CA 63.041 63.041 60.910 2.131 RESID 39 (V): CB 32.269 32.269 32.706 -0.437 RESID 39 (V): H 8.455 8.455 8.820 -0.365 RESID 40 (L): N 127.105 127.105 129.251 -2.146 RESID 40 (L): HA 5.092 5.092 4.912 0.180 RESID 40 (L): C 175.819 175.819 175.520 0.299 RESID 40 (L): CA 53.253 53.253 53.773 -0.520 RESID 40 (L): CB 46.490 46.490 44.190 2.300 RESID 40 (L): H 8.947 8.947 9.130 -0.183 RESID 41 (Y): N 119.021 119.021 119.931 -0.910 RESID 41 (Y): HA 5.107 5.107 5.101 0.006 RESID 41 (Y): C 173.968 173.968 174.579 -0.611 RESID 41 (Y): CA 56.856 56.856 57.218 -0.362 RESID 41 (Y): CB 41.142 41.142 41.932 -0.790 RESID 41 (Y): H 9.337 9.337 9.446 -0.109 RESID 42 (L): N 128.770 128.770 124.302 4.468 RESID 42 (L): HA 3.973 3.973 4.363 -0.390 RESID 42 (L): C 175.491 175.491 174.538 0.953 RESID 42 (L): CA 53.367 53.367 53.009 0.358 RESID 42 (L): CB 39.696 39.696 43.562 -3.866 RESID 42 (L): H 8.304 8.304 8.821 -0.517 RESID 43 (V): N 121.269 121.269 122.060 -0.791 RESID 43 (V): HA 4.980 4.980 4.883 0.097 RESID 43 (V): C 173.257 173.257 173.556 -0.299 RESID 43 (V): CA 58.311 58.311 59.170 -0.859 RESID 43 (V): CB 34.054 34.054 34.252 -0.198 RESID 43 (V): H 8.847 8.847 8.948 -0.101 RESID 44 (H): N 118.126 118.126 120.310 -2.184 RESID 44 (H): C 174.272 174.272 173.804 0.468 RESID 44 (H): CA 53.319 53.319 52.184 1.135 RESID 44 (H): CB 31.016 31.016 32.727 -1.710 RESID 44 (H): H 8.286 8.286 8.425 -0.139 RESID 45 (Y): N 127.711 127.711 120.717 6.994 RESID 45 (Y): HA 4.099 4.099 4.644 -0.545 RESID 45 (Y): C 175.343 175.343 174.931 0.412 RESID 45 (Y): CA 58.240 58.240 56.666 1.574 RESID 45 (Y): CB 37.500 37.500 39.535 -2.035 RESID 45 (Y): H 8.013 8.013 8.033 -0.020 RESID 46 (Y): N 121.373 121.373 124.638 -3.265 RESID 46 (Y): HA 4.214 4.214 4.676 -0.462 RESID 46 (Y): CA 58.945 58.945 57.952 0.993 RESID 46 (Y): CB 38.400 38.400 37.007 1.393 RESID 46 (Y): H 7.842 7.842 9.017 -1.175 RESID 47 (G): CA 45.147 45.147 45.471 -0.324 RESID 48 (W): N 121.413 121.413 121.632 -0.219 RESID 48 (W): CA 55.966 55.966 57.016 -1.050 RESID 48 (W): CB 30.399 30.399 30.571 -0.172 RESID 48 (W): H 8.105 8.105 7.904 0.201 RESID 50 (V): HA 4.174 4.174 4.153 0.021 RESID 50 (V): CA 62.883 62.883 63.033 -0.150 RESID 50 (V): CB 32.224 32.224 31.593 0.631 RESID 51 (R): HA 4.118 4.118 4.061 0.057 RESID 51 (R): C 176.010 176.010 176.734 -0.724 RESID 51 (R): CA 57.004 57.004 56.790 0.214 RESID 51 (R): CB 29.934 29.934 29.914 0.020 RESID 52 (Y): N 119.263 119.263 121.008 -1.745 RESID 52 (Y): HA 4.636 4.636 4.447 0.189 RESID 52 (Y): CA 58.000 58.000 57.680 0.320 RESID 52 (Y): CB 38.804 38.804 36.618 2.186 RESID 52 (Y): H 7.860 7.860 7.370 0.489 RESID 53 (D): N 122.103 122.103 122.266 -0.163 RESID 53 (D): HA 4.977 4.977 5.110 -0.133 RESID 53 (D): CA 55.272 55.272 53.109 2.163 RESID 53 (D): CB 40.304 40.304 42.153 -1.849 RESID 53 (D): H 8.014 8.014 8.011 0.003 RESID 54 (E): N 119.733 119.733 125.156 -5.423 RESID 54 (E): HA 4.773 4.773 4.784 -0.011 RESID 54 (E): C 174.099 174.099 174.732 -0.633 RESID 54 (E): CA 54.878 54.878 54.262 0.616 RESID 54 (E): CB 34.131 34.131 34.164 -0.033 RESID 54 (E): H 8.018 8.018 8.808 -0.790 RESID 55 (W): N 124.675 124.675 122.233 2.442 RESID 55 (W): HA 5.244 5.244 5.691 -0.447 RESID 55 (W): C 177.088 177.088 176.451 0.637 RESID 55 (W): CA 56.389 56.389 56.323 0.066 RESID 55 (W): CB 29.413 29.413 31.019 -1.606 RESID 55 (W): H 8.760 8.760 8.591 0.169 RESID 56 (V): N 119.873 119.873 123.231 -3.358 RESID 56 (V): HA 4.924 4.924 4.152 0.772 RESID 56 (V): C 174.866 174.866 174.926 -0.060 RESID 56 (V): CA 58.968 58.968 60.172 -1.204 RESID 56 (V): CB 35.861 35.861 35.572 0.289 RESID 56 (V): H 10.006 10.006 9.025 0.981 RESID 57 (K): N 120.466 120.466 125.323 -4.857 RESID 57 (K): HA 4.865 4.865 4.705 0.160 RESID 57 (K): C 178.120 178.120 177.831 0.289 RESID 57 (K): CA 56.441 56.441 56.966 -0.525 RESID 57 (K): CB 34.184 34.184 33.906 0.278 RESID 57 (K): H 8.361 8.361 8.611 -0.251 RESID 58 (A): N 120.318 120.318 127.937 -7.619 RESID 58 (A): HA 4.154 4.154 4.117 0.037 RESID 58 (A): C 179.508 179.508 178.975 0.533 RESID 58 (A): CA 55.689 55.689 56.000 -0.311 RESID 58 (A): CB 19.474 19.474 18.872 0.602 RESID 58 (A): H 9.064 9.064 8.592 0.472 RESID 59 (D): N 113.824 113.824 114.639 -0.815 RESID 59 (D): HA 4.537 4.537 4.538 -0.001 RESID 59 (D): C 177.499 177.499 176.420 1.079 RESID 59 (D): CA 55.653 55.653 55.227 0.426 RESID 59 (D): CB 39.734 39.734 40.119 -0.385 RESID 59 (D): H 8.256 8.256 8.821 -0.565 RESID 60 (R): N 118.041 118.041 119.680 -1.639 RESID 60 (R): HA 4.291 4.291 4.600 -0.309 RESID 60 (R): C 174.918 174.918 174.846 0.072 RESID 60 (R): CA 56.144 56.144 55.333 0.812 RESID 60 (R): CB 31.009 31.009 31.589 -0.580 RESID 60 (R): H 7.931 7.931 7.764 0.167 RESID 61 (I): N 118.787 118.787 119.237 -0.450 RESID 61 (I): HA 4.117 4.117 4.125 -0.008 RESID 61 (I): C 175.243 175.243 175.303 -0.060 RESID 61 (I): CA 60.413 60.413 60.295 0.118 RESID 61 (I): CB 38.428 38.428 40.385 -1.957 RESID 61 (I): H 7.463 7.463 7.571 -0.108 RESID 62 (I): N 127.975 127.975 123.801 4.174 RESID 62 (I): HA 4.156 4.156 4.300 -0.144 RESID 62 (I): C 175.867 175.867 174.533 1.334 RESID 62 (I): CA 60.436 60.436 59.954 0.482 RESID 62 (I): CB 38.319 38.319 37.957 0.362 RESID 62 (I): H 8.773 8.773 8.744 0.029 RESID 63 (W): N 131.233 131.233 129.326 1.907 RESID 63 (W): HA 4.562 4.562 4.926 -0.364 RESID 63 (W): C 174.859 174.859 174.379 0.480 RESID 63 (W): CA 55.542 55.542 55.225 0.317 RESID 63 (W): CB 28.659 28.659 30.018 -1.359 RESID 63 (W): H 8.506 8.506 8.393 0.113 RESID 64 (P): HA 4.549 4.549 4.482 0.067 RESID 64 (P): C 176.966 176.966 175.617 1.349 RESID 64 (P): CA 63.131 63.131 63.353 -0.222 RESID 64 (P): CB 32.025 32.025 31.706 0.319 RESID 65 (L): N 121.886 121.886 128.706 -6.820 RESID 65 (L): HA 4.333 4.333 4.387 -0.054 RESID 65 (L): C 177.243 177.243 175.296 1.947 RESID 65 (L): CA 55.492 55.492 55.678 -0.186 RESID 65 (L): CB 42.370 42.370 43.078 -0.708 RESID 65 (L): H 8.426 8.426 7.965 0.461 RESID 66 (D): N 120.509 120.509 121.288 -0.779 RESID 66 (D): HA 4.578 4.578 4.358 0.220 RESID 66 (D): C 176.402 176.402 175.492 0.910 RESID 66 (D): CA 54.249 54.249 55.712 -1.463 RESID 66 (D): CB 41.156 41.156 40.643 0.513 RESID 66 (D): H 8.348 8.348 8.398 -0.050 RESID 67 (K): N 121.925 121.925 118.487 3.438 RESID 67 (K): HA 4.278 4.278 4.382 -0.104 RESID 67 (K): C 177.158 177.158 177.123 0.035 RESID 67 (K): CA 56.599 56.599 55.489 1.110 RESID 67 (K): CB 32.753 32.753 33.613 -0.860 RESID 67 (K): H 8.327 8.327 8.107 0.220 RESID 68 (G): N 109.417 109.417 107.179 2.238 RESID 68 (G): C 174.413 174.413 174.820 -0.407 RESID 68 (G): CA 45.623 45.623 45.174 0.449 RESID 68 (G): H 8.558 8.558 8.750 -0.192 RESID 69 (L): N 120.937 120.937 118.482 2.455 RESID 69 (L): HA 4.255 4.255 4.258 -0.003 RESID 69 (L): C 177.559 177.559 176.479 1.080 RESID 69 (L): CA 55.326 55.326 55.071 0.255 RESID 69 (L): CB 42.169 42.169 42.197 -0.028 RESID 69 (L): H 7.972 7.972 8.107 -0.135 RESID 70 (E): N 120.764 120.764 118.182 2.582 RESID 70 (E): HA 4.126 4.126 4.105 0.021 RESID 70 (E): C 176.435 176.435 175.562 0.873 RESID 70 (E): CA 57.150 57.150 56.820 0.330 RESID 70 (E): CB 29.859 29.859 29.674 0.185 RESID 70 (E): H 8.443 8.443 7.829 0.614 RESID 71 (H): N 119.554 119.554 121.598 -2.044 RESID 71 (H): HA 4.598 4.598 4.743 -0.145 RESID 71 (H): C 174.001 174.001 176.641 -2.640 RESID 71 (H): CA 56.078 56.078 55.629 0.449 RESID 71 (H): CB 30.551 30.551 31.616 -1.065 RESID 71 (H): H 8.223 8.223 8.238 -0.015 RESID 72 (H): N 125.509 125.509 121.262 4.247 RESID 72 (H): HA 4.414 4.414 4.383 0.031 RESID 72 (H): C 179.225 179.225 175.169 4.056 RESID 72 (H): CA 57.363 57.363 57.836 -0.473 RESID 72 (H): CB 30.450 30.450 30.217 0.233 RESID 72 (H): H 8.101 8.101 8.759 -0.658 RESID 73 (H): HA 4.544 4.544 4.748 -0.204 RESID 73 (H): CA 56.078 56.078 54.558 1.520 RESID 73 (H): CB 30.551 30.551 29.400 1.151 RESID 74 (H): N 120.202 120.202 123.489 -3.287 RESID 74 (H): HA 4.202 4.202 4.527 -0.325 RESID 74 (H): CA 56.035 56.035 55.623 0.412 RESID 74 (H): CB 30.232 30.232 30.393 -0.161 RESID 74 (H): H 8.189 8.189 8.597 -0.408 RESID 75 (H): N 120.367 120.367 122.644 -2.277 RESID 75 (H): HA 4.423 4.423 4.465 -0.042 RESID 75 (H): CA 55.515 55.515 56.799 -1.284 RESID 75 (H): CB 33.268 33.268 30.114 3.154 RESID 75 (H): H 8.258 8.258 8.556 -0.298 N HA C CA CB H RESID 3 (M): 7.305 -0.200 1.233 0.559 -1.798 0.957 RESID 4 (E): 2.586 -0.359 -0.270 1.006 -0.353 -0.342 RESID 5 (P): ----- -0.050 0.534 0.569 1.011 ----- RESID 6 (C): -1.691 -0.060 -0.350 0.880 -1.634 0.294 RESID 7 (L): 3.410 -0.349 1.459 0.893 1.450 -0.311 RESID 8 (T): 5.239 -0.353 -1.663 1.137 0.586 0.426 RESID 9 (G): -2.011 ----- 0.204 -0.269 ----- 0.061 RESID 10 (T): -1.673 0.006 -0.593 1.244 0.574 0.115 RESID 11 (K): 0.000 -0.026 -0.340 1.821 -0.179 -0.017 RESID 12 (V): -1.121 0.146 0.789 0.099 0.538 -0.078 RESID 13 (K): -1.571 0.169 0.205 0.191 -0.353 -0.800 RESID 14 (V): -2.840 0.499 1.897 -1.207 0.498 -0.196 RESID 15 (K): -2.383 -0.452 1.065 1.606 -0.250 0.453 RESID 16 (Y): 0.509 -0.075 1.784 0.782 0.177 0.404 RESID 17 (G): 2.630 ----- 1.824 -1.065 ----- 0.515 RESID 18 (R): -2.821 0.165 -1.014 0.002 3.260 -0.077 RESID 19 (G): -6.306 ----- 1.648 -0.707 ----- 0.120 RESID 20 (K): ----- -0.107 -0.643 1.248 -0.696 -1.535 RESID 21 (T): -11.586 0.283 1.382 -1.617 1.279 -0.150 RESID 22 (Q): 1.563 -0.164 0.215 2.039 0.488 -0.043 RESID 23 (K): 0.303 0.108 -0.746 0.052 1.257 0.669 RESID 24 (I): -2.350 -0.315 0.130 -0.239 0.459 -0.265 RESID 25 (Y): 1.105 0.076 2.326 1.234 2.693 -0.458 RESID 26 (E): 1.445 -0.311 0.603 1.700 -1.387 0.091 RESID 27 (A): -1.268 0.340 -0.128 1.103 2.499 -0.169 RESID 28 (S): -0.866 -0.093 0.891 -0.836 -0.386 0.455 RESID 29 (I): -2.857 -0.119 0.340 1.159 0.895 -0.318 RESID 30 (K): -0.585 0.108 0.566 1.294 -0.603 0.854 RESID 31 (S): -0.722 -0.138 0.047 -0.215 -0.739 -0.019 RESID 32 (T): -1.094 0.590 -0.379 -0.706 0.630 -0.104 RESID 33 (E): 1.009 -0.135 -1.167 0.623 1.199 -0.180 RESID 34 (I): 0.219 -0.040 0.585 -0.183 -0.768 -0.077 RESID 35 (D): -0.470 -0.073 0.061 -0.228 -0.686 -0.162 RESID 36 (D): 1.055 -0.062 -0.365 0.567 -0.938 0.248 RESID 37 (G): -0.687 ----- -0.167 0.421 ----- -0.209 RESID 38 (E): 1.087 -0.058 -0.718 -0.051 0.357 -0.089 RESID 39 (V): -0.938 -0.673 0.212 2.131 -0.437 -0.365 RESID 40 (L): -2.146 0.180 0.299 -0.520 2.300 -0.183 RESID 41 (Y): -0.910 0.006 -0.611 -0.362 -0.790 -0.109 RESID 42 (L): 4.468 -0.390 0.953 0.358 -3.866 -0.517 RESID 43 (V): -0.791 0.097 -0.299 -0.859 -0.198 -0.101 RESID 44 (H): -2.184 ----- 0.468 1.135 -1.710 -0.139 RESID 45 (Y): 6.994 -0.545 0.412 1.574 -2.035 -0.020 RESID 46 (Y): -3.265 -0.462 ----- 0.993 1.393 -1.175 RESID 47 (G): ----- ----- ----- -0.324 ----- ----- RESID 48 (W): -0.219 ----- ----- -1.050 -0.172 0.201 RESID 50 (V): ----- 0.021 ----- -0.150 0.631 ----- RESID 51 (R): ----- 0.057 -0.724 0.214 0.020 ----- RESID 52 (Y): -1.745 0.189 ----- 0.320 2.186 0.489 RESID 53 (D): -0.163 -0.133 ----- 2.163 -1.849 0.003 RESID 54 (E): -5.423 -0.011 -0.633 0.616 -0.033 -0.790 RESID 55 (W): 2.442 -0.447 0.637 0.066 -1.606 0.169 RESID 56 (V): -3.358 0.772 -0.060 -1.204 0.289 0.981 RESID 57 (K): -4.857 0.160 0.289 -0.525 0.278 -0.251 RESID 58 (A): -7.619 0.037 0.533 -0.311 0.602 0.472 RESID 59 (D): -0.815 -0.001 1.079 0.426 -0.385 -0.565 RESID 60 (R): -1.639 -0.309 0.072 0.812 -0.580 0.167 RESID 61 (I): -0.450 -0.008 -0.060 0.118 -1.957 -0.108 RESID 62 (I): 4.174 -0.144 1.334 0.482 0.362 0.029 RESID 63 (W): 1.907 -0.364 0.480 0.317 -1.359 0.113 RESID 64 (P): ----- 0.067 1.349 -0.222 0.319 ----- RESID 65 (L): -6.820 -0.054 1.947 -0.186 -0.708 0.461 RESID 66 (D): -0.779 0.220 0.910 -1.463 0.513 -0.050 RESID 67 (K): 3.438 -0.104 0.035 1.110 -0.860 0.220 RESID 68 (G): 2.238 ----- -0.407 0.449 ----- -0.192 RESID 69 (L): 2.455 -0.003 1.080 0.255 -0.028 -0.135 RESID 70 (E): 2.582 0.021 0.873 0.330 0.185 0.614 RESID 71 (H): -2.044 -0.145 -2.640 0.449 -1.065 -0.015 RESID 72 (H): 4.247 0.031 4.056 -0.473 0.233 -0.658 RESID 73 (H): ----- -0.204 ----- 1.520 1.151 ----- RESID 74 (H): -3.287 -0.325 ----- 0.412 -0.161 -0.408 RESID 75 (H): -2.277 -0.042 ----- -1.284 3.154 -0.298 DATA CS_STAT_INFO N RMS: 3.289 ppm Count: 66 Average Difference: 0.444 +/- 3.284 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 76 Average Difference: 0.030 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 64 Average Difference: -0.372 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 73 Average Difference: -0.284 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 67 Average Difference: -0.062 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 67 Average Difference: 0.032 +/- 0.441 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 116.762 4.777 RESID 2 (D): HA 4.555 4.555 4.294 0.261 RESID 2 (D): C 176.030 176.030 175.866 0.164 RESID 2 (D): CA 54.553 54.553 56.096 -1.543 RESID 2 (D): CB 41.304 41.304 40.291 1.013 RESID 2 (D): H 8.515 8.515 8.518 -0.003 RESID 3 (M): N 120.469 120.469 121.424 -0.955 RESID 3 (M): HA 4.472 4.472 4.601 -0.129 RESID 3 (M): C 176.040 176.040 175.457 0.583 RESID 3 (M): CA 55.373 55.373 55.661 -0.288 RESID 3 (M): CB 33.196 33.196 33.462 -0.266 RESID 3 (M): H 8.340 8.340 7.883 0.457 RESID 4 (E): N 123.512 123.512 121.267 2.245 RESID 4 (E): HA 4.538 4.538 4.404 0.134 RESID 4 (E): C 174.592 174.592 175.108 -0.516 RESID 4 (E): CA 54.554 54.554 54.278 0.276 RESID 4 (E): CB 29.646 29.646 29.532 0.114 RESID 4 (E): H 8.424 8.424 8.651 -0.227 RESID 5 (P): HA 4.402 4.402 4.421 -0.019 RESID 5 (P): C 176.669 176.669 176.162 0.507 RESID 5 (P): CA 63.491 63.491 62.854 0.637 RESID 5 (P): CB 32.002 32.002 30.677 1.325 RESID 6 (C): N 119.970 119.970 121.741 -1.771 RESID 6 (C): HA 4.522 4.522 4.350 0.172 RESID 6 (C): C 175.020 175.020 176.161 -1.141 RESID 6 (C): CA 58.662 58.662 60.094 -1.432 RESID 6 (C): CB 27.638 27.638 28.632 -0.994 RESID 6 (C): H 8.539 8.539 8.320 0.219 RESID 7 (L): N 125.146 125.146 116.123 9.023 RESID 7 (L): HA 4.433 4.433 4.025 0.408 RESID 7 (L): C 178.244 178.244 176.154 2.090 RESID 7 (L): CA 55.361 55.361 57.085 -1.724 RESID 7 (L): CB 42.687 42.687 40.451 2.236 RESID 7 (L): H 8.649 8.649 8.524 0.125 RESID 8 (T): N 116.760 116.760 114.781 1.979 RESID 8 (T): HA 3.966 3.966 3.985 -0.019 RESID 8 (T): C 175.108 175.108 175.614 -0.506 RESID 8 (T): CA 64.244 64.244 64.457 -0.213 RESID 8 (T): CB 69.071 69.071 68.735 0.336 RESID 8 (T): H 8.124 8.124 8.042 0.082 RESID 9 (G): N 113.810 113.810 116.282 -2.472 RESID 9 (G): C 174.510 174.510 174.636 -0.126 RESID 9 (G): CA 45.012 45.012 44.799 0.213 RESID 9 (G): H 9.095 9.095 8.828 0.267 RESID 10 (T): N 116.938 116.938 120.535 -3.597 RESID 10 (T): HA 4.179 4.179 4.295 -0.116 RESID 10 (T): C 173.450 173.450 173.594 -0.144 RESID 10 (T): CA 64.192 64.192 63.540 0.652 RESID 10 (T): CB 70.093 70.093 69.561 0.533 RESID 10 (T): H 8.002 8.002 8.127 -0.125 RESID 11 (K): N 127.263 127.263 127.408 -0.145 RESID 11 (K): HA 4.826 4.826 4.904 -0.078 RESID 11 (K): C 176.157 176.157 175.634 0.523 RESID 11 (K): CA 56.741 56.741 54.754 1.987 RESID 11 (K): CB 32.555 32.555 32.462 0.093 RESID 11 (K): H 8.514 8.514 8.368 0.146 RESID 12 (V): N 116.892 116.892 117.524 -0.632 RESID 12 (V): HA 4.590 4.590 4.291 0.299 RESID 12 (V): C 174.476 174.476 174.497 -0.021 RESID 12 (V): CA 59.212 59.212 59.354 -0.142 RESID 12 (V): CB 35.544 35.544 35.600 -0.056 RESID 12 (V): H 8.738 8.738 8.950 -0.212 RESID 13 (K): N 118.427 118.427 120.476 -2.049 RESID 13 (K): HA 5.123 5.123 4.928 0.195 RESID 13 (K): C 174.853 174.853 175.138 -0.285 RESID 13 (K): CA 54.983 54.983 54.259 0.724 RESID 13 (K): CB 35.787 35.787 34.798 0.988 RESID 13 (K): H 7.677 7.677 8.137 -0.460 RESID 14 (V): N 120.913 120.913 124.419 -3.506 RESID 14 (V): HA 4.826 4.826 4.353 0.473 RESID 14 (V): C 175.645 175.645 174.023 1.622 RESID 14 (V): CA 60.391 60.391 61.352 -0.961 RESID 14 (V): CB 36.027 36.027 35.128 0.899 RESID 14 (V): H 9.178 9.178 9.274 -0.096 RESID 15 (K): N 125.862 125.862 127.562 -1.700 RESID 15 (K): HA 4.582 4.582 4.660 -0.078 RESID 15 (K): C 175.430 175.430 174.335 1.095 RESID 15 (K): CA 56.691 56.691 55.413 1.278 RESID 15 (K): CB 33.764 33.764 34.479 -0.715 RESID 15 (K): H 9.010 9.010 8.434 0.576 RESID 16 (Y): N 127.499 127.499 127.993 -0.494 RESID 16 (Y): HA 4.638 4.638 4.776 -0.138 RESID 16 (Y): C 175.096 175.096 173.667 1.429 RESID 16 (Y): CA 58.348 58.348 57.052 1.296 RESID 16 (Y): CB 42.493 42.493 42.159 0.334 RESID 16 (Y): H 9.305 9.305 8.987 0.318 RESID 17 (G): N 115.501 115.501 112.944 2.557 RESID 17 (G): C 173.380 173.380 171.857 1.523 RESID 17 (G): CA 44.216 44.216 45.252 -1.036 RESID 17 (G): H 8.383 8.383 7.928 0.455 RESID 18 (R): N 117.847 117.847 118.712 -0.865 RESID 18 (R): HA 4.605 4.605 4.588 0.017 RESID 18 (R): C 175.941 175.941 175.996 -0.055 RESID 18 (R): CA 55.340 55.340 54.965 0.375 RESID 18 (R): CB 33.186 33.186 32.224 0.962 RESID 18 (R): H 8.305 8.305 8.992 -0.687 RESID 19 (G): N 110.572 110.572 115.685 -5.113 RESID 19 (G): C 176.227 176.227 174.345 1.882 RESID 19 (G): CA 45.890 45.890 45.703 0.187 RESID 19 (G): H 8.857 8.857 8.563 0.294 RESID 20 (K): HA 4.184 4.184 4.276 -0.092 RESID 20 (K): C 177.694 177.694 177.033 0.661 RESID 20 (K): CA 58.379 58.379 56.822 1.557 RESID 20 (K): CB 32.493 32.493 32.986 -0.493 RESID 20 (K): H 6.723 6.723 8.453 -1.730 RESID 21 (T): N 108.329 108.329 117.032 -8.703 RESID 21 (T): HA 4.437 4.437 4.263 0.174 RESID 21 (T): C 173.999 173.999 172.644 1.355 RESID 21 (T): CA 60.895 60.895 62.056 -1.161 RESID 21 (T): CB 68.907 68.907 68.656 0.251 RESID 21 (T): H 7.839 7.839 7.867 -0.028 RESID 22 (Q): N 123.126 123.126 129.484 -6.358 RESID 22 (Q): HA 4.430 4.430 4.653 -0.223 RESID 22 (Q): C 175.190 175.190 174.280 0.910 RESID 22 (Q): CA 56.795 56.795 54.618 2.177 RESID 22 (Q): CB 31.031 31.031 31.541 -0.510 RESID 22 (Q): H 7.503 7.503 8.406 -0.903 RESID 23 (K): N 126.763 126.763 125.592 1.171 RESID 23 (K): HA 4.537 4.537 4.645 -0.108 RESID 23 (K): C 174.087 174.087 174.483 -0.396 RESID 23 (K): CA 54.444 54.444 54.236 0.208 RESID 23 (K): CB 36.495 36.495 34.816 1.679 RESID 23 (K): H 8.937 8.937 8.724 0.213 RESID 24 (I): N 120.287 120.287 121.747 -1.460 RESID 24 (I): HA 4.750 4.750 4.562 0.188 RESID 24 (I): C 175.772 175.772 175.235 0.537 RESID 24 (I): CA 59.920 59.920 59.842 0.078 RESID 24 (I): CB 39.254 39.254 39.399 -0.145 RESID 24 (I): H 7.980 7.980 8.103 -0.123 RESID 25 (Y): N 126.020 126.020 125.834 0.186 RESID 25 (Y): HA 5.071 5.071 4.183 0.888 RESID 25 (Y): C 175.859 175.859 174.433 1.426 RESID 25 (Y): CA 55.860 55.860 55.104 0.756 RESID 25 (Y): CB 42.467 42.467 41.074 1.393 RESID 25 (Y): H 8.885 8.885 8.983 -0.098 RESID 26 (E): N 121.186 121.186 119.252 1.934 RESID 26 (E): HA 4.642 4.642 5.158 -0.516 RESID 26 (E): C 176.001 176.001 175.193 0.808 RESID 26 (E): CA 57.128 57.128 55.427 1.701 RESID 26 (E): CB 30.723 30.723 32.879 -2.156 RESID 26 (E): H 8.915 8.915 8.542 0.373 RESID 27 (A): N 125.281 125.281 126.940 -1.659 RESID 27 (A): HA 4.970 4.970 5.166 -0.196 RESID 27 (A): C 175.178 175.178 175.583 -0.405 RESID 27 (A): CA 51.315 51.315 50.546 0.769 RESID 27 (A): CB 24.655 24.655 22.982 1.673 RESID 27 (A): H 8.834 8.834 9.349 -0.515 RESID 28 (S): N 112.133 112.133 113.558 -1.425 RESID 28 (S): HA 5.328 5.328 5.342 -0.014 RESID 28 (S): C 174.404 174.404 173.779 0.625 RESID 28 (S): CA 56.133 56.133 56.702 -0.569 RESID 28 (S): CB 66.075 66.075 65.924 0.151 RESID 28 (S): H 8.529 8.529 8.686 -0.157 RESID 29 (I): N 122.044 122.044 126.110 -4.066 RESID 29 (I): HA 4.142 4.142 3.745 0.397 RESID 29 (I): C 176.473 176.473 176.277 0.196 RESID 29 (I): CA 61.561 61.561 61.590 -0.029 RESID 29 (I): CB 38.024 38.024 36.535 1.489 RESID 29 (I): H 8.431 8.431 8.922 -0.491 RESID 30 (K): N 128.795 128.795 128.545 0.250 RESID 30 (K): HA 4.410 4.410 4.368 0.042 RESID 30 (K): C 176.559 176.559 176.200 0.359 RESID 30 (K): CA 57.009 57.009 56.370 0.639 RESID 30 (K): CB 33.881 33.881 34.731 -0.850 RESID 30 (K): H 9.687 9.687 8.917 0.770 RESID 31 (S): N 111.044 111.044 113.562 -2.518 RESID 31 (S): HA 4.671 4.671 4.744 -0.073 RESID 31 (S): C 172.457 172.457 171.887 0.570 RESID 31 (S): CA 57.353 57.353 57.462 -0.109 RESID 31 (S): CB 64.824 64.824 64.364 0.460 RESID 31 (S): H 7.537 7.537 8.058 -0.521 RESID 32 (T): N 113.911 113.911 119.036 -5.125 RESID 32 (T): HA 5.564 5.564 4.913 0.651 RESID 32 (T): C 173.003 173.003 173.537 -0.534 RESID 32 (T): CA 60.589 60.589 61.304 -0.715 RESID 32 (T): CB 72.217 72.217 71.077 1.140 RESID 32 (T): H 8.237 8.237 8.495 -0.258 RESID 33 (E): N 123.514 123.514 124.627 -1.113 RESID 33 (E): HA 4.628 4.628 4.649 -0.021 RESID 33 (E): C 173.487 173.487 174.788 -1.301 RESID 33 (E): CA 55.456 55.456 55.139 0.318 RESID 33 (E): CB 34.099 34.099 34.221 -0.122 RESID 33 (E): H 8.970 8.970 9.004 -0.034 RESID 34 (I): N 122.095 122.095 121.736 0.359 RESID 34 (I): HA 4.735 4.735 4.613 0.122 RESID 34 (I): C 175.620 175.620 175.382 0.238 RESID 34 (I): CA 60.047 60.047 60.488 -0.441 RESID 34 (I): CB 38.657 38.657 39.472 -0.815 RESID 34 (I): H 8.505 8.505 8.602 -0.097 RESID 35 (D): N 127.840 127.840 129.650 -1.810 RESID 35 (D): HA 4.773 4.773 4.763 0.010 RESID 35 (D): C 175.804 175.804 175.321 0.483 RESID 35 (D): CA 53.235 53.235 53.502 -0.267 RESID 35 (D): CB 43.419 43.419 42.770 0.649 RESID 35 (D): H 8.948 8.948 9.127 -0.179 RESID 36 (D): N 127.315 127.315 125.367 1.948 RESID 36 (D): HA 4.263 4.263 4.312 -0.049 RESID 36 (D): C 175.993 175.993 176.594 -0.601 RESID 36 (D): CA 55.120 55.120 54.553 0.567 RESID 36 (D): CB 39.659 39.659 40.516 -0.857 RESID 36 (D): H 9.065 9.065 8.669 0.396 RESID 37 (G): N 103.112 103.112 108.080 -4.968 RESID 37 (G): C 173.541 173.541 173.755 -0.214 RESID 37 (G): CA 45.471 45.471 45.108 0.363 RESID 37 (G): H 8.045 8.045 8.398 -0.353 RESID 38 (E): N 121.172 121.172 120.808 0.364 RESID 38 (E): HA 4.651 4.651 4.678 -0.027 RESID 38 (E): C 174.246 174.246 175.263 -1.017 RESID 38 (E): CA 54.719 54.719 54.681 0.038 RESID 38 (E): CB 32.205 32.205 31.851 0.354 RESID 38 (E): H 7.769 7.769 7.772 -0.003 RESID 39 (V): N 123.983 123.983 122.670 1.313 RESID 39 (V): HA 4.210 4.210 4.435 -0.225 RESID 39 (V): C 174.546 174.546 175.068 -0.522 RESID 39 (V): CA 63.041 63.041 61.663 1.378 RESID 39 (V): CB 32.269 32.269 31.991 0.278 RESID 39 (V): H 8.455 8.455 8.691 -0.236 RESID 40 (L): N 127.105 127.105 127.166 -0.061 RESID 40 (L): HA 5.092 5.092 4.833 0.259 RESID 40 (L): C 175.819 175.819 175.469 0.350 RESID 40 (L): CA 53.253 53.253 53.736 -0.483 RESID 40 (L): CB 46.490 46.490 44.462 2.028 RESID 40 (L): H 8.947 8.947 8.992 -0.045 RESID 41 (Y): N 119.021 119.021 120.046 -1.025 RESID 41 (Y): HA 5.107 5.107 4.834 0.273 RESID 41 (Y): C 173.968 173.968 174.414 -0.446 RESID 41 (Y): CA 56.856 56.856 57.184 -0.328 RESID 41 (Y): CB 41.142 41.142 40.800 0.342 RESID 41 (Y): H 9.337 9.337 9.317 0.020 RESID 42 (L): N 128.770 128.770 125.005 3.765 RESID 42 (L): HA 3.973 3.973 4.631 -0.658 RESID 42 (L): C 175.491 175.491 174.443 1.048 RESID 42 (L): CA 53.367 53.367 53.111 0.256 RESID 42 (L): CB 39.696 39.696 42.973 -3.277 RESID 42 (L): H 8.304 8.304 8.950 -0.646 RESID 43 (V): N 121.269 121.269 126.705 -5.436 RESID 43 (V): HA 4.980 4.980 4.574 0.406 RESID 43 (V): C 173.257 173.257 173.305 -0.048 RESID 43 (V): CA 58.311 58.311 59.237 -0.926 RESID 43 (V): CB 34.054 34.054 35.175 -1.121 RESID 43 (V): H 8.847 8.847 8.910 -0.063 RESID 44 (H): N 118.126 118.126 123.543 -5.417 RESID 44 (H): C 174.272 174.272 173.918 0.354 RESID 44 (H): CA 53.319 53.319 52.444 0.875 RESID 44 (H): CB 31.016 31.016 32.468 -1.452 RESID 44 (H): H 8.286 8.286 8.191 0.095 RESID 45 (Y): N 127.711 127.711 121.199 6.512 RESID 45 (Y): HA 4.099 4.099 4.758 -0.659 RESID 45 (Y): C 175.343 175.343 176.252 -0.909 RESID 45 (Y): CA 58.240 58.240 56.606 1.634 RESID 45 (Y): CB 37.500 37.500 36.546 0.954 RESID 45 (Y): H 8.013 8.013 7.943 0.070 RESID 46 (Y): N 121.373 121.373 123.861 -2.488 RESID 46 (Y): HA 4.214 4.214 4.691 -0.477 RESID 46 (Y): CA 58.945 58.945 58.681 0.264 RESID 46 (Y): CB 38.400 38.400 38.213 0.187 RESID 46 (Y): H 7.842 7.842 8.322 -0.480 RESID 47 (G): CA 45.147 45.147 46.046 -0.899 RESID 48 (W): N 121.413 121.413 124.824 -3.411 RESID 48 (W): CA 55.966 55.966 59.102 -3.136 RESID 48 (W): CB 30.399 30.399 30.405 -0.006 RESID 48 (W): H 8.105 8.105 8.035 0.070 RESID 50 (V): HA 4.174 4.174 3.997 0.177 RESID 50 (V): CA 62.883 62.883 64.560 -1.677 RESID 50 (V): CB 32.224 32.224 32.115 0.109 RESID 51 (R): HA 4.118 4.118 4.254 -0.136 RESID 51 (R): C 176.010 176.010 174.988 1.022 RESID 51 (R): CA 57.004 57.004 55.432 1.572 RESID 51 (R): CB 29.934 29.934 30.011 -0.077 RESID 52 (Y): N 119.263 119.263 122.263 -3.000 RESID 52 (Y): HA 4.636 4.636 4.569 0.067 RESID 52 (Y): CA 58.000 58.000 56.578 1.421 RESID 52 (Y): CB 38.804 38.804 38.937 -0.133 RESID 52 (Y): H 7.860 7.860 7.310 0.550 RESID 53 (D): N 122.103 122.103 128.423 -6.320 RESID 53 (D): HA 4.977 4.977 4.739 0.238 RESID 53 (D): CA 55.272 55.272 53.915 1.357 RESID 53 (D): CB 40.304 40.304 42.365 -2.061 RESID 53 (D): H 8.014 8.014 7.935 0.079 RESID 54 (E): N 119.733 119.733 124.131 -4.398 RESID 54 (E): HA 4.773 4.773 4.452 0.321 RESID 54 (E): C 174.099 174.099 174.872 -0.773 RESID 54 (E): CA 54.878 54.878 53.902 0.976 RESID 54 (E): CB 34.131 34.131 33.382 0.749 RESID 54 (E): H 8.018 8.018 8.681 -0.663 RESID 55 (W): N 124.675 124.675 123.751 0.924 RESID 55 (W): HA 5.244 5.244 5.638 -0.394 RESID 55 (W): C 177.088 177.088 176.368 0.720 RESID 55 (W): CA 56.389 56.389 56.036 0.353 RESID 55 (W): CB 29.413 29.413 30.365 -0.952 RESID 55 (W): H 8.760 8.760 8.541 0.219 RESID 56 (V): N 119.873 119.873 117.740 2.133 RESID 56 (V): HA 4.924 4.924 4.760 0.164 RESID 56 (V): C 174.866 174.866 174.426 0.440 RESID 56 (V): CA 58.968 58.968 59.188 -0.220 RESID 56 (V): CB 35.861 35.861 35.127 0.734 RESID 56 (V): H 10.006 10.006 8.828 1.178 RESID 57 (K): N 120.466 120.466 124.539 -4.073 RESID 57 (K): HA 4.865 4.865 4.950 -0.085 RESID 57 (K): C 178.120 178.120 177.918 0.202 RESID 57 (K): CA 56.441 56.441 56.324 0.117 RESID 57 (K): CB 34.184 34.184 34.374 -0.190 RESID 57 (K): H 8.361 8.361 8.521 -0.160 RESID 58 (A): N 120.318 120.318 123.803 -3.485 RESID 58 (A): HA 4.154 4.154 4.086 0.068 RESID 58 (A): C 179.508 179.508 179.073 0.435 RESID 58 (A): CA 55.689 55.689 55.530 0.159 RESID 58 (A): CB 19.474 19.474 18.827 0.647 RESID 58 (A): H 9.064 9.064 9.319 -0.255 RESID 59 (D): N 113.824 113.824 116.091 -2.267 RESID 59 (D): HA 4.537 4.537 4.492 0.045 RESID 59 (D): C 177.499 177.499 176.536 0.963 RESID 59 (D): CA 55.653 55.653 55.219 0.434 RESID 59 (D): CB 39.734 39.734 39.923 -0.189 RESID 59 (D): H 8.256 8.256 8.663 -0.407 RESID 60 (R): N 118.041 118.041 118.345 -0.304 RESID 60 (R): HA 4.291 4.291 4.445 -0.154 RESID 60 (R): C 174.918 174.918 175.135 -0.217 RESID 60 (R): CA 56.144 56.144 55.297 0.847 RESID 60 (R): CB 31.009 31.009 31.169 -0.160 RESID 60 (R): H 7.931 7.931 7.823 0.108 RESID 61 (I): N 118.787 118.787 118.621 0.166 RESID 61 (I): HA 4.117 4.117 4.646 -0.529 RESID 61 (I): C 175.243 175.243 175.610 -0.367 RESID 61 (I): CA 60.413 60.413 59.684 0.729 RESID 61 (I): CB 38.428 38.428 40.443 -2.015 RESID 61 (I): H 7.463 7.463 7.218 0.245 RESID 62 (I): N 127.975 127.975 124.843 3.132 RESID 62 (I): HA 4.156 4.156 4.366 -0.210 RESID 62 (I): C 175.867 175.867 174.879 0.988 RESID 62 (I): CA 60.436 60.436 59.794 0.642 RESID 62 (I): CB 38.319 38.319 38.830 -0.511 RESID 62 (I): H 8.773 8.773 8.887 -0.114 RESID 63 (W): N 131.233 131.233 129.351 1.882 RESID 63 (W): HA 4.562 4.562 4.805 -0.243 RESID 63 (W): C 174.859 174.859 174.648 0.211 RESID 63 (W): CA 55.542 55.542 55.747 -0.205 RESID 63 (W): CB 28.659 28.659 29.047 -0.388 RESID 63 (W): H 8.506 8.506 8.574 -0.068 RESID 64 (P): HA 4.549 4.549 4.517 0.032 RESID 64 (P): C 176.966 176.966 175.642 1.324 RESID 64 (P): CA 63.131 63.131 62.857 0.274 RESID 64 (P): CB 32.025 32.025 31.966 0.059 RESID 65 (L): N 121.886 121.886 125.537 -3.651 RESID 65 (L): HA 4.333 4.333 4.414 -0.081 RESID 65 (L): C 177.243 177.243 175.771 1.472 RESID 65 (L): CA 55.492 55.492 55.367 0.125 RESID 65 (L): CB 42.370 42.370 43.195 -0.825 RESID 65 (L): H 8.426 8.426 8.105 0.321 RESID 66 (D): N 120.509 120.509 122.377 -1.868 RESID 66 (D): HA 4.578 4.578 4.379 0.199 RESID 66 (D): C 176.402 176.402 176.363 0.039 RESID 66 (D): CA 54.249 54.249 54.815 -0.566 RESID 66 (D): CB 41.156 41.156 41.020 0.136 RESID 66 (D): H 8.348 8.348 8.557 -0.209 RESID 67 (K): N 121.925 121.925 122.934 -1.009 RESID 67 (K): HA 4.278 4.278 4.242 0.036 RESID 67 (K): C 177.158 177.158 177.549 -0.391 RESID 67 (K): CA 56.599 56.599 56.999 -0.400 RESID 67 (K): CB 32.753 32.753 32.851 -0.098 RESID 67 (K): H 8.327 8.327 8.391 -0.064 RESID 68 (G): N 109.417 109.417 106.325 3.092 RESID 68 (G): C 174.413 174.413 174.072 0.341 RESID 68 (G): CA 45.623 45.623 44.776 0.847 RESID 68 (G): H 8.558 8.558 8.205 0.353 RESID 69 (L): N 120.937 120.937 120.935 0.002 RESID 69 (L): HA 4.255 4.255 4.607 -0.352 RESID 69 (L): C 177.559 177.559 176.195 1.364 RESID 69 (L): CA 55.326 55.326 54.323 1.003 RESID 69 (L): CB 42.169 42.169 42.243 -0.074 RESID 69 (L): H 7.972 7.972 7.717 0.255 RESID 70 (E): N 120.764 120.764 123.589 -2.825 RESID 70 (E): HA 4.126 4.126 4.305 -0.179 RESID 70 (E): C 176.435 176.435 176.246 0.189 RESID 70 (E): CA 57.150 57.150 57.104 0.046 RESID 70 (E): CB 29.859 29.859 30.282 -0.423 RESID 70 (E): H 8.443 8.443 8.845 -0.402 RESID 71 (H): N 119.554 119.554 120.263 -0.709 RESID 71 (H): HA 4.598 4.598 4.806 -0.208 RESID 71 (H): C 174.001 174.001 175.554 -1.553 RESID 71 (H): CA 56.078 56.078 55.849 0.230 RESID 71 (H): CB 30.551 30.551 28.821 1.730 RESID 71 (H): H 8.223 8.223 8.347 -0.124 RESID 72 (H): N 125.509 125.509 122.839 2.670 RESID 72 (H): HA 4.414 4.414 4.225 0.189 RESID 72 (H): C 179.225 179.225 176.277 2.948 RESID 72 (H): CA 57.363 57.363 59.801 -2.438 RESID 72 (H): CB 30.450 30.450 30.175 0.275 RESID 72 (H): H 8.101 8.101 8.413 -0.312 RESID 73 (H): HA 4.544 4.544 4.562 -0.018 RESID 73 (H): CA 56.078 56.078 57.214 -1.136 RESID 73 (H): CB 30.551 30.551 30.283 0.268 RESID 74 (H): N 120.202 120.202 116.654 3.548 RESID 74 (H): HA 4.202 4.202 4.278 -0.076 RESID 74 (H): CA 56.035 56.035 57.095 -1.060 RESID 74 (H): CB 30.232 30.232 28.738 1.494 RESID 74 (H): H 8.189 8.189 8.265 -0.076 RESID 75 (H): N 120.367 120.367 118.173 2.194 RESID 75 (H): HA 4.423 4.423 4.725 -0.302 RESID 75 (H): CA 55.515 55.515 55.086 0.429 RESID 75 (H): CB 33.268 33.268 31.026 2.242 RESID 75 (H): H 8.258 8.258 7.981 0.277 N HA C CA CB H RESID 3 (M): -0.955 -0.129 0.583 -0.288 -0.266 0.457 RESID 4 (E): 2.245 0.134 -0.516 0.276 0.114 -0.227 RESID 5 (P): ----- -0.019 0.507 0.637 1.325 ----- RESID 6 (C): -1.771 0.172 -1.141 -1.432 -0.994 0.219 RESID 7 (L): 9.023 0.408 2.090 -1.724 2.236 0.125 RESID 8 (T): 1.979 -0.019 -0.506 -0.213 0.336 0.082 RESID 9 (G): -2.472 ----- -0.126 0.213 ----- 0.267 RESID 10 (T): -3.597 -0.116 -0.144 0.652 0.533 -0.125 RESID 11 (K): -0.145 -0.078 0.523 1.987 0.093 0.146 RESID 12 (V): -0.632 0.299 -0.021 -0.142 -0.056 -0.212 RESID 13 (K): -2.049 0.195 -0.285 0.724 0.988 -0.460 RESID 14 (V): -3.506 0.473 1.622 -0.961 0.899 -0.096 RESID 15 (K): -1.700 -0.078 1.095 1.278 -0.715 0.576 RESID 16 (Y): -0.494 -0.138 1.429 1.296 0.334 0.318 RESID 17 (G): 2.557 ----- 1.523 -1.036 ----- 0.455 RESID 18 (R): -0.865 0.017 -0.055 0.375 0.962 -0.687 RESID 19 (G): -5.113 ----- 1.882 0.187 ----- 0.294 RESID 20 (K): ----- -0.092 0.661 1.557 -0.493 -1.730 RESID 21 (T): -8.703 0.174 1.355 -1.161 0.251 -0.028 RESID 22 (Q): -6.358 -0.223 0.910 2.177 -0.510 -0.903 RESID 23 (K): 1.171 -0.108 -0.396 0.208 1.679 0.213 RESID 24 (I): -1.460 0.188 0.537 0.078 -0.145 -0.123 RESID 25 (Y): 0.186 0.888 1.426 0.756 1.393 -0.098 RESID 26 (E): 1.934 -0.516 0.808 1.701 -2.156 0.373 RESID 27 (A): -1.659 -0.196 -0.405 0.769 1.673 -0.515 RESID 28 (S): -1.425 -0.014 0.625 -0.569 0.151 -0.157 RESID 29 (I): -4.066 0.397 0.196 -0.029 1.489 -0.491 RESID 30 (K): 0.250 0.042 0.359 0.639 -0.850 0.770 RESID 31 (S): -2.518 -0.073 0.570 -0.109 0.460 -0.521 RESID 32 (T): -5.125 0.651 -0.534 -0.715 1.140 -0.258 RESID 33 (E): -1.113 -0.021 -1.301 0.318 -0.122 -0.034 RESID 34 (I): 0.359 0.122 0.238 -0.441 -0.815 -0.097 RESID 35 (D): -1.810 0.010 0.483 -0.267 0.649 -0.179 RESID 36 (D): 1.948 -0.049 -0.601 0.567 -0.857 0.396 RESID 37 (G): -4.968 ----- -0.214 0.363 ----- -0.353 RESID 38 (E): 0.364 -0.027 -1.017 0.038 0.354 -0.003 RESID 39 (V): 1.313 -0.225 -0.522 1.378 0.278 -0.236 RESID 40 (L): -0.061 0.259 0.350 -0.483 2.028 -0.045 RESID 41 (Y): -1.025 0.273 -0.446 -0.328 0.342 0.020 RESID 42 (L): 3.765 -0.658 1.048 0.256 -3.277 -0.646 RESID 43 (V): -5.436 0.406 -0.048 -0.926 -1.121 -0.063 RESID 44 (H): -5.417 ----- 0.354 0.875 -1.452 0.095 RESID 45 (Y): 6.512 -0.659 -0.909 1.634 0.954 0.070 RESID 46 (Y): -2.488 -0.477 ----- 0.264 0.187 -0.480 RESID 47 (G): ----- ----- ----- -0.899 ----- ----- RESID 48 (W): -3.411 ----- ----- -3.136 -0.006 0.070 RESID 50 (V): ----- 0.177 ----- -1.677 0.109 ----- RESID 51 (R): ----- -0.136 1.022 1.572 -0.077 ----- RESID 52 (Y): -3.000 0.067 ----- 1.421 -0.133 0.550 RESID 53 (D): -6.320 0.238 ----- 1.357 -2.061 0.079 RESID 54 (E): -4.398 0.321 -0.773 0.976 0.749 -0.663 RESID 55 (W): 0.924 -0.394 0.720 0.353 -0.952 0.219 RESID 56 (V): 2.133 0.164 0.440 -0.220 0.734 1.178 RESID 57 (K): -4.073 -0.085 0.202 0.117 -0.190 -0.160 RESID 58 (A): -3.485 0.068 0.435 0.159 0.647 -0.255 RESID 59 (D): -2.267 0.045 0.963 0.434 -0.189 -0.407 RESID 60 (R): -0.304 -0.154 -0.217 0.847 -0.160 0.108 RESID 61 (I): 0.166 -0.529 -0.367 0.729 -2.015 0.245 RESID 62 (I): 3.132 -0.210 0.988 0.642 -0.511 -0.114 RESID 63 (W): 1.882 -0.243 0.211 -0.205 -0.388 -0.068 RESID 64 (P): ----- 0.032 1.324 0.274 0.059 ----- RESID 65 (L): -3.651 -0.081 1.472 0.125 -0.825 0.321 RESID 66 (D): -1.868 0.199 0.039 -0.566 0.136 -0.209 RESID 67 (K): -1.009 0.036 -0.391 -0.400 -0.098 -0.064 RESID 68 (G): 3.092 ----- 0.341 0.847 ----- 0.353 RESID 69 (L): 0.002 -0.352 1.364 1.003 -0.074 0.255 RESID 70 (E): -2.825 -0.179 0.189 0.046 -0.423 -0.402 RESID 71 (H): -0.709 -0.208 -1.553 0.230 1.730 -0.124 RESID 72 (H): 2.670 0.189 2.948 -2.438 0.275 -0.312 RESID 73 (H): ----- -0.018 ----- -1.136 0.268 ----- RESID 74 (H): 3.548 -0.076 ----- -1.060 1.494 -0.076 RESID 75 (H): 2.194 -0.302 ----- 0.429 2.242 0.277 DATA CS_STAT_INFO N RMS: 3.298 ppm Count: 66 Average Difference: 0.850 +/- 3.211 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 76 Average Difference: -0.018 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 64 Average Difference: -0.336 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 73 Average Difference: -0.119 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 67 Average Difference: -0.125 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 67 Average Difference: 0.046 +/- 0.418 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 121.083 0.456 RESID 2 (D): HA 4.555 4.555 4.592 -0.037 RESID 2 (D): C 176.030 176.030 175.955 0.075 RESID 2 (D): CA 54.553 54.553 54.889 -0.336 RESID 2 (D): CB 41.304 41.304 41.008 0.296 RESID 2 (D): H 8.515 8.515 8.305 0.210 RESID 3 (M): N 120.469 120.469 120.703 -0.234 RESID 3 (M): HA 4.472 4.472 4.363 0.109 RESID 3 (M): C 176.040 176.040 175.546 0.494 RESID 3 (M): CA 55.373 55.373 56.006 -0.633 RESID 3 (M): CB 33.196 33.196 32.792 0.404 RESID 3 (M): H 8.340 8.340 7.624 0.716 RESID 4 (E): N 123.512 123.512 129.236 -5.724 RESID 4 (E): HA 4.538 4.538 4.614 -0.076 RESID 4 (E): C 174.592 174.592 175.061 -0.469 RESID 4 (E): CA 54.554 54.554 53.970 0.584 RESID 4 (E): CB 29.646 29.646 29.655 -0.009 RESID 4 (E): H 8.424 8.424 8.700 -0.276 RESID 5 (P): HA 4.402 4.402 4.338 0.064 RESID 5 (P): C 176.669 176.669 176.202 0.467 RESID 5 (P): CA 63.491 63.491 62.851 0.640 RESID 5 (P): CB 32.002 32.002 30.496 1.506 RESID 6 (C): N 119.970 119.970 119.006 0.964 RESID 6 (C): HA 4.522 4.522 4.205 0.317 RESID 6 (C): C 175.020 175.020 175.257 -0.237 RESID 6 (C): CA 58.662 58.662 59.788 -1.126 RESID 6 (C): CB 27.638 27.638 27.500 0.138 RESID 6 (C): H 8.539 8.539 8.306 0.233 RESID 7 (L): N 125.146 125.146 116.562 8.584 RESID 7 (L): HA 4.433 4.433 4.743 -0.310 RESID 7 (L): C 178.244 178.244 176.678 1.566 RESID 7 (L): CA 55.361 55.361 54.495 0.866 RESID 7 (L): CB 42.687 42.687 42.159 0.528 RESID 7 (L): H 8.649 8.649 8.484 0.165 RESID 8 (T): N 116.760 116.760 112.994 3.766 RESID 8 (T): HA 3.966 3.966 4.402 -0.436 RESID 8 (T): C 175.108 175.108 176.208 -1.100 RESID 8 (T): CA 64.244 64.244 62.778 1.466 RESID 8 (T): CB 69.071 69.071 68.695 0.375 RESID 8 (T): H 8.124 8.124 7.661 0.463 RESID 9 (G): N 113.810 113.810 115.322 -1.512 RESID 9 (G): C 174.510 174.510 174.451 0.059 RESID 9 (G): CA 45.012 45.012 44.878 0.134 RESID 9 (G): H 9.095 9.095 9.202 -0.107 RESID 10 (T): N 116.938 116.938 118.929 -1.991 RESID 10 (T): HA 4.179 4.179 4.213 -0.034 RESID 10 (T): C 173.450 173.450 173.929 -0.479 RESID 10 (T): CA 64.192 64.192 63.309 0.883 RESID 10 (T): CB 70.093 70.093 69.522 0.571 RESID 10 (T): H 8.002 8.002 7.916 0.086 RESID 11 (K): N 127.263 127.263 128.150 -0.887 RESID 11 (K): HA 4.826 4.826 4.673 0.153 RESID 11 (K): C 176.157 176.157 175.801 0.356 RESID 11 (K): CA 56.741 56.741 55.888 0.853 RESID 11 (K): CB 32.555 32.555 33.187 -0.632 RESID 11 (K): H 8.514 8.514 8.617 -0.103 RESID 12 (V): N 116.892 116.892 118.705 -1.813 RESID 12 (V): HA 4.590 4.590 4.429 0.161 RESID 12 (V): C 174.476 174.476 173.526 0.950 RESID 12 (V): CA 59.212 59.212 58.767 0.445 RESID 12 (V): CB 35.544 35.544 35.243 0.301 RESID 12 (V): H 8.738 8.738 8.784 -0.046 RESID 13 (K): N 118.427 118.427 119.750 -1.323 RESID 13 (K): HA 5.123 5.123 4.847 0.276 RESID 13 (K): C 174.853 174.853 174.530 0.323 RESID 13 (K): CA 54.983 54.983 54.778 0.205 RESID 13 (K): CB 35.787 35.787 36.346 -0.559 RESID 13 (K): H 7.677 7.677 8.212 -0.535 RESID 14 (V): N 120.913 120.913 123.849 -2.936 RESID 14 (V): HA 4.826 4.826 4.538 0.288 RESID 14 (V): C 175.645 175.645 173.905 1.740 RESID 14 (V): CA 60.391 60.391 61.240 -0.849 RESID 14 (V): CB 36.027 36.027 35.661 0.366 RESID 14 (V): H 9.178 9.178 9.331 -0.153 RESID 15 (K): N 125.862 125.862 127.127 -1.265 RESID 15 (K): HA 4.582 4.582 4.583 -0.001 RESID 15 (K): C 175.430 175.430 174.359 1.071 RESID 15 (K): CA 56.691 56.691 55.283 1.408 RESID 15 (K): CB 33.764 33.764 34.020 -0.256 RESID 15 (K): H 9.010 9.010 8.649 0.361 RESID 16 (Y): N 127.499 127.499 127.699 -0.200 RESID 16 (Y): HA 4.638 4.638 4.710 -0.071 RESID 16 (Y): C 175.096 175.096 173.664 1.432 RESID 16 (Y): CA 58.348 58.348 56.694 1.655 RESID 16 (Y): CB 42.493 42.493 42.063 0.430 RESID 16 (Y): H 9.305 9.305 9.024 0.281 RESID 17 (G): N 115.501 115.501 112.913 2.588 RESID 17 (G): C 173.380 173.380 172.057 1.323 RESID 17 (G): CA 44.216 44.216 44.952 -0.736 RESID 17 (G): H 8.383 8.383 8.200 0.183 RESID 18 (R): N 117.847 117.847 119.930 -2.083 RESID 18 (R): HA 4.605 4.605 4.744 -0.139 RESID 18 (R): C 175.941 175.941 176.563 -0.622 RESID 18 (R): CA 55.340 55.340 55.058 0.282 RESID 18 (R): CB 33.186 33.186 31.146 2.040 RESID 18 (R): H 8.305 8.305 9.164 -0.859 RESID 19 (G): N 110.572 110.572 115.758 -5.186 RESID 19 (G): C 176.227 176.227 174.634 1.593 RESID 19 (G): CA 45.890 45.890 46.199 -0.309 RESID 19 (G): H 8.857 8.857 8.736 0.121 RESID 20 (K): HA 4.184 4.184 4.253 -0.069 RESID 20 (K): C 177.694 177.694 177.155 0.539 RESID 20 (K): CA 58.379 58.379 57.263 1.116 RESID 20 (K): CB 32.493 32.493 33.018 -0.525 RESID 20 (K): H 6.723 6.723 8.467 -1.744 RESID 21 (T): N 108.329 108.329 119.624 -11.295 RESID 21 (T): HA 4.437 4.437 4.278 0.159 RESID 21 (T): C 173.999 173.999 172.584 1.415 RESID 21 (T): CA 60.895 60.895 63.021 -2.126 RESID 21 (T): CB 68.907 68.907 68.444 0.464 RESID 21 (T): H 7.839 7.839 7.732 0.107 RESID 22 (Q): N 123.126 123.126 127.379 -4.253 RESID 22 (Q): HA 4.430 4.430 4.918 -0.488 RESID 22 (Q): C 175.190 175.190 174.282 0.908 RESID 22 (Q): CA 56.795 56.795 54.711 2.084 RESID 22 (Q): CB 31.031 31.031 32.385 -1.354 RESID 22 (Q): H 7.503 7.503 8.110 -0.607 RESID 23 (K): N 126.763 126.763 126.876 -0.113 RESID 23 (K): HA 4.537 4.537 4.618 -0.081 RESID 23 (K): C 174.087 174.087 174.738 -0.651 RESID 23 (K): CA 54.444 54.444 54.732 -0.288 RESID 23 (K): CB 36.495 36.495 35.021 1.474 RESID 23 (K): H 8.937 8.937 8.989 -0.052 RESID 24 (I): N 120.287 120.287 124.347 -4.060 RESID 24 (I): HA 4.750 4.750 4.984 -0.234 RESID 24 (I): C 175.772 175.772 175.711 0.061 RESID 24 (I): CA 59.920 59.920 60.251 -0.331 RESID 24 (I): CB 39.254 39.254 38.294 0.960 RESID 24 (I): H 7.980 7.980 8.493 -0.513 RESID 25 (Y): N 126.020 126.020 125.475 0.545 RESID 25 (Y): HA 5.071 5.071 5.071 0.000 RESID 25 (Y): C 175.859 175.859 173.752 2.107 RESID 25 (Y): CA 55.860 55.860 54.222 1.638 RESID 25 (Y): CB 42.467 42.467 40.159 2.308 RESID 25 (Y): H 8.885 8.885 9.128 -0.243 RESID 26 (E): N 121.186 121.186 119.406 1.780 RESID 26 (E): HA 4.642 4.642 4.713 -0.071 RESID 26 (E): C 176.001 176.001 175.084 0.917 RESID 26 (E): CA 57.128 57.128 55.069 2.059 RESID 26 (E): CB 30.723 30.723 31.571 -0.848 RESID 26 (E): H 8.915 8.915 8.638 0.277 RESID 27 (A): N 125.281 125.281 125.946 -0.665 RESID 27 (A): HA 4.970 4.970 4.229 0.741 RESID 27 (A): C 175.178 175.178 174.815 0.363 RESID 27 (A): CA 51.315 51.315 50.284 1.031 RESID 27 (A): CB 24.655 24.655 21.930 2.725 RESID 27 (A): H 8.834 8.834 8.737 0.097 RESID 28 (S): N 112.133 112.133 112.919 -0.786 RESID 28 (S): HA 5.328 5.328 5.204 0.124 RESID 28 (S): C 174.404 174.404 173.724 0.680 RESID 28 (S): CA 56.133 56.133 55.925 0.208 RESID 28 (S): CB 66.075 66.075 65.320 0.755 RESID 28 (S): H 8.529 8.529 8.377 0.152 RESID 29 (I): N 122.044 122.044 125.522 -3.478 RESID 29 (I): HA 4.142 4.142 4.090 0.053 RESID 29 (I): C 176.473 176.473 176.288 0.185 RESID 29 (I): CA 61.561 61.561 60.978 0.583 RESID 29 (I): CB 38.024 38.024 36.752 1.272 RESID 29 (I): H 8.431 8.431 9.069 -0.638 RESID 30 (K): N 128.795 128.795 128.839 -0.044 RESID 30 (K): HA 4.410 4.410 4.556 -0.146 RESID 30 (K): C 176.559 176.559 176.227 0.332 RESID 30 (K): CA 57.009 57.009 56.413 0.597 RESID 30 (K): CB 33.881 33.881 34.194 -0.313 RESID 30 (K): H 9.687 9.687 9.173 0.514 RESID 31 (S): N 111.044 111.044 113.022 -1.978 RESID 31 (S): HA 4.671 4.671 4.874 -0.203 RESID 31 (S): C 172.457 172.457 172.206 0.251 RESID 31 (S): CA 57.353 57.353 57.785 -0.432 RESID 31 (S): CB 64.824 64.824 66.970 -2.146 RESID 31 (S): H 7.537 7.537 7.663 -0.126 RESID 32 (T): N 113.911 113.911 116.026 -2.115 RESID 32 (T): HA 5.564 5.564 5.130 0.434 RESID 32 (T): C 173.003 173.003 173.068 -0.065 RESID 32 (T): CA 60.589 60.589 60.861 -0.272 RESID 32 (T): CB 72.217 72.217 71.694 0.523 RESID 32 (T): H 8.237 8.237 8.331 -0.094 RESID 33 (E): N 123.514 123.514 121.641 1.873 RESID 33 (E): HA 4.628 4.628 4.694 -0.066 RESID 33 (E): C 173.487 173.487 174.380 -0.893 RESID 33 (E): CA 55.456 55.456 55.027 0.429 RESID 33 (E): CB 34.099 34.099 32.837 1.262 RESID 33 (E): H 8.970 8.970 9.095 -0.125 RESID 34 (I): N 122.095 122.095 121.019 1.076 RESID 34 (I): HA 4.735 4.735 4.689 0.046 RESID 34 (I): C 175.620 175.620 175.134 0.486 RESID 34 (I): CA 60.047 60.047 60.470 -0.423 RESID 34 (I): CB 38.657 38.657 39.487 -0.830 RESID 34 (I): H 8.505 8.505 8.600 -0.095 RESID 35 (D): N 127.840 127.840 128.291 -0.451 RESID 35 (D): HA 4.773 4.773 4.757 0.016 RESID 35 (D): C 175.804 175.804 175.041 0.763 RESID 35 (D): CA 53.235 53.235 53.301 -0.066 RESID 35 (D): CB 43.419 43.419 43.053 0.366 RESID 35 (D): H 8.948 8.948 8.959 -0.011 RESID 36 (D): N 127.315 127.315 126.588 0.727 RESID 36 (D): HA 4.263 4.263 4.342 -0.079 RESID 36 (D): C 175.993 175.993 176.871 -0.878 RESID 36 (D): CA 55.120 55.120 54.154 0.966 RESID 36 (D): CB 39.659 39.659 40.739 -1.079 RESID 36 (D): H 9.065 9.065 8.935 0.130 RESID 37 (G): N 103.112 103.112 107.767 -4.655 RESID 37 (G): C 173.541 173.541 173.703 -0.162 RESID 37 (G): CA 45.471 45.471 45.385 0.086 RESID 37 (G): H 8.045 8.045 8.552 -0.507 RESID 38 (E): N 121.172 121.172 119.452 1.720 RESID 38 (E): HA 4.651 4.651 4.585 0.066 RESID 38 (E): C 174.246 174.246 174.774 -0.528 RESID 38 (E): CA 54.719 54.719 54.700 0.019 RESID 38 (E): CB 32.205 32.205 31.950 0.255 RESID 38 (E): H 7.769 7.769 7.448 0.321 RESID 39 (V): N 123.983 123.983 123.417 0.566 RESID 39 (V): HA 4.210 4.210 4.546 -0.336 RESID 39 (V): C 174.546 174.546 174.334 0.212 RESID 39 (V): CA 63.041 63.041 61.566 1.475 RESID 39 (V): CB 32.269 32.269 33.040 -0.771 RESID 39 (V): H 8.455 8.455 8.740 -0.285 RESID 40 (L): N 127.105 127.105 129.333 -2.228 RESID 40 (L): HA 5.092 5.092 5.063 0.029 RESID 40 (L): C 175.819 175.819 175.511 0.308 RESID 40 (L): CA 53.253 53.253 53.797 -0.544 RESID 40 (L): CB 46.490 46.490 43.762 2.728 RESID 40 (L): H 8.947 8.947 9.173 -0.226 RESID 41 (Y): N 119.021 119.021 120.919 -1.898 RESID 41 (Y): HA 5.107 5.107 5.144 -0.037 RESID 41 (Y): C 173.968 173.968 174.564 -0.596 RESID 41 (Y): CA 56.856 56.856 56.984 -0.128 RESID 41 (Y): CB 41.142 41.142 41.313 -0.171 RESID 41 (Y): H 9.337 9.337 9.601 -0.264 RESID 42 (L): N 128.770 128.770 124.703 4.067 RESID 42 (L): HA 3.973 3.973 4.584 -0.611 RESID 42 (L): C 175.491 175.491 174.737 0.754 RESID 42 (L): CA 53.367 53.367 52.838 0.529 RESID 42 (L): CB 39.696 39.696 43.731 -4.035 RESID 42 (L): H 8.304 8.304 8.983 -0.679 RESID 43 (V): N 121.269 121.269 121.788 -0.519 RESID 43 (V): HA 4.980 4.980 5.066 -0.086 RESID 43 (V): C 173.257 173.257 173.801 -0.544 RESID 43 (V): CA 58.311 58.311 59.283 -0.972 RESID 43 (V): CB 34.054 34.054 35.184 -1.130 RESID 43 (V): H 8.847 8.847 8.980 -0.133 RESID 44 (H): N 118.126 118.126 119.447 -1.321 RESID 44 (H): C 174.272 174.272 174.001 0.271 RESID 44 (H): CA 53.319 53.319 52.466 0.853 RESID 44 (H): CB 31.016 31.016 32.755 -1.739 RESID 44 (H): H 8.286 8.286 8.769 -0.483 RESID 45 (Y): N 127.711 127.711 123.864 3.847 RESID 45 (Y): HA 4.099 4.099 4.144 -0.045 RESID 45 (Y): C 175.343 175.343 176.579 -1.236 RESID 45 (Y): CA 58.240 58.240 59.395 -1.155 RESID 45 (Y): CB 37.500 37.500 37.383 0.117 RESID 45 (Y): H 8.013 8.013 8.356 -0.343 RESID 46 (Y): N 121.373 121.373 122.042 -0.669 RESID 46 (Y): HA 4.214 4.214 3.908 0.306 RESID 46 (Y): CA 58.945 58.945 61.190 -2.244 RESID 46 (Y): CB 38.400 38.400 37.371 1.029 RESID 46 (Y): H 7.842 7.842 8.810 -0.968 RESID 47 (G): CA 45.147 45.147 44.961 0.186 RESID 48 (W): N 121.413 121.413 123.598 -2.185 RESID 48 (W): CA 55.966 55.966 58.081 -2.115 RESID 48 (W): CB 30.399 30.399 29.928 0.471 RESID 48 (W): H 8.105 8.105 8.088 0.017 RESID 50 (V): HA 4.174 4.174 4.079 0.095 RESID 50 (V): CA 62.883 62.883 63.714 -0.831 RESID 50 (V): CB 32.224 32.224 31.961 0.263 RESID 51 (R): HA 4.118 4.118 4.124 -0.006 RESID 51 (R): C 176.010 176.010 175.995 0.015 RESID 51 (R): CA 57.004 57.004 56.626 0.378 RESID 51 (R): CB 29.934 29.934 30.787 -0.853 RESID 52 (Y): N 119.263 119.263 120.860 -1.597 RESID 52 (Y): HA 4.636 4.636 4.397 0.239 RESID 52 (Y): CA 58.000 58.000 57.303 0.697 RESID 52 (Y): CB 38.804 38.804 38.053 0.751 RESID 52 (Y): H 7.860 7.860 7.653 0.207 RESID 53 (D): N 122.103 122.103 128.474 -6.371 RESID 53 (D): HA 4.977 4.977 4.998 -0.021 RESID 53 (D): CA 55.272 55.272 53.251 2.021 RESID 53 (D): CB 40.304 40.304 43.183 -2.879 RESID 53 (D): H 8.014 8.014 8.161 -0.147 RESID 54 (E): N 119.733 119.733 126.877 -7.144 RESID 54 (E): HA 4.773 4.773 4.802 -0.029 RESID 54 (E): C 174.099 174.099 174.468 -0.369 RESID 54 (E): CA 54.878 54.878 55.305 -0.427 RESID 54 (E): CB 34.131 34.131 33.956 0.175 RESID 54 (E): H 8.018 8.018 8.319 -0.301 RESID 55 (W): N 124.675 124.675 124.158 0.517 RESID 55 (W): HA 5.244 5.244 5.692 -0.448 RESID 55 (W): C 177.088 177.088 176.621 0.467 RESID 55 (W): CA 56.389 56.389 56.435 -0.046 RESID 55 (W): CB 29.413 29.413 30.729 -1.316 RESID 55 (W): H 8.760 8.760 8.765 -0.005 RESID 56 (V): N 119.873 119.873 119.464 0.409 RESID 56 (V): HA 4.924 4.924 4.838 0.086 RESID 56 (V): C 174.866 174.866 174.211 0.655 RESID 56 (V): CA 58.968 58.968 59.429 -0.461 RESID 56 (V): CB 35.861 35.861 35.979 -0.118 RESID 56 (V): H 10.006 10.006 9.308 0.698 RESID 57 (K): N 120.466 120.466 125.430 -4.964 RESID 57 (K): HA 4.865 4.865 5.005 -0.140 RESID 57 (K): C 178.120 178.120 178.109 0.011 RESID 57 (K): CA 56.441 56.441 55.797 0.644 RESID 57 (K): CB 34.184 34.184 33.974 0.210 RESID 57 (K): H 8.361 8.361 8.633 -0.272 RESID 58 (A): N 120.318 120.318 126.023 -5.705 RESID 58 (A): HA 4.154 4.154 4.151 0.003 RESID 58 (A): C 179.508 179.508 179.390 0.118 RESID 58 (A): CA 55.689 55.689 55.434 0.255 RESID 58 (A): CB 19.474 19.474 19.049 0.425 RESID 58 (A): H 9.064 9.064 8.658 0.406 RESID 59 (D): N 113.824 113.824 115.608 -1.784 RESID 59 (D): HA 4.537 4.537 4.529 0.008 RESID 59 (D): C 177.499 177.499 176.352 1.147 RESID 59 (D): CA 55.653 55.653 56.131 -0.478 RESID 59 (D): CB 39.734 39.734 40.399 -0.665 RESID 59 (D): H 8.256 8.256 8.754 -0.498 RESID 60 (R): N 118.041 118.041 116.762 1.279 RESID 60 (R): HA 4.291 4.291 4.522 -0.231 RESID 60 (R): C 174.918 174.918 174.483 0.435 RESID 60 (R): CA 56.144 56.144 54.576 1.568 RESID 60 (R): CB 31.009 31.009 31.313 -0.304 RESID 60 (R): H 7.931 7.931 7.896 0.035 RESID 61 (I): N 118.787 118.787 118.836 -0.049 RESID 61 (I): HA 4.117 4.117 4.420 -0.303 RESID 61 (I): C 175.243 175.243 175.313 -0.070 RESID 61 (I): CA 60.413 60.413 59.889 0.524 RESID 61 (I): CB 38.428 38.428 40.718 -2.289 RESID 61 (I): H 7.463 7.463 7.387 0.076 RESID 62 (I): N 127.975 127.975 124.255 3.720 RESID 62 (I): HA 4.156 4.156 4.330 -0.174 RESID 62 (I): C 175.867 175.867 174.519 1.348 RESID 62 (I): CA 60.436 60.436 60.072 0.364 RESID 62 (I): CB 38.319 38.319 38.749 -0.430 RESID 62 (I): H 8.773 8.773 8.931 -0.158 RESID 63 (W): N 131.233 131.233 129.535 1.698 RESID 63 (W): HA 4.562 4.562 4.930 -0.368 RESID 63 (W): C 174.859 174.859 174.579 0.280 RESID 63 (W): CA 55.542 55.542 55.250 0.292 RESID 63 (W): CB 28.659 28.659 29.958 -1.299 RESID 63 (W): H 8.506 8.506 8.451 0.055 RESID 64 (P): HA 4.549 4.549 4.452 0.097 RESID 64 (P): C 176.966 176.966 175.956 1.010 RESID 64 (P): CA 63.131 63.131 63.306 -0.175 RESID 64 (P): CB 32.025 32.025 31.737 0.288 RESID 65 (L): N 121.886 121.886 125.889 -4.003 RESID 65 (L): HA 4.333 4.333 3.987 0.346 RESID 65 (L): C 177.243 177.243 175.797 1.446 RESID 65 (L): CA 55.492 55.492 55.028 0.464 RESID 65 (L): CB 42.370 42.370 41.800 0.570 RESID 65 (L): H 8.426 8.426 8.646 -0.220 RESID 66 (D): N 120.509 120.509 121.905 -1.396 RESID 66 (D): HA 4.578 4.578 4.457 0.121 RESID 66 (D): C 176.402 176.402 175.162 1.240 RESID 66 (D): CA 54.249 54.249 54.927 -0.678 RESID 66 (D): CB 41.156 41.156 41.239 -0.083 RESID 66 (D): H 8.348 8.348 8.377 -0.029 RESID 67 (K): N 121.925 121.925 119.306 2.619 RESID 67 (K): HA 4.278 4.278 4.650 -0.372 RESID 67 (K): C 177.158 177.158 176.234 0.924 RESID 67 (K): CA 56.599 56.599 56.118 0.481 RESID 67 (K): CB 32.753 32.753 33.527 -0.774 RESID 67 (K): H 8.327 8.327 8.440 -0.113 RESID 68 (G): N 109.417 109.417 106.824 2.593 RESID 68 (G): C 174.413 174.413 174.762 -0.349 RESID 68 (G): CA 45.623 45.623 45.055 0.568 RESID 68 (G): H 8.558 8.558 8.473 0.085 RESID 69 (L): N 120.937 120.937 119.279 1.658 RESID 69 (L): HA 4.255 4.255 4.401 -0.146 RESID 69 (L): C 177.559 177.559 176.811 0.748 RESID 69 (L): CA 55.326 55.326 55.087 0.239 RESID 69 (L): CB 42.169 42.169 42.316 -0.147 RESID 69 (L): H 7.972 7.972 9.101 -1.129 RESID 70 (E): N 120.764 120.764 120.217 0.547 RESID 70 (E): HA 4.126 4.126 4.202 -0.076 RESID 70 (E): C 176.435 176.435 175.770 0.665 RESID 70 (E): CA 57.150 57.150 56.494 0.656 RESID 70 (E): CB 29.859 29.859 28.844 1.015 RESID 70 (E): H 8.443 8.443 7.663 0.780 RESID 71 (H): N 119.554 119.554 122.410 -2.856 RESID 71 (H): HA 4.598 4.598 4.623 -0.025 RESID 71 (H): C 174.001 174.001 175.170 -1.169 RESID 71 (H): CA 56.078 56.078 54.297 1.781 RESID 71 (H): CB 30.551 30.551 30.915 -0.364 RESID 71 (H): H 8.223 8.223 8.094 0.129 RESID 72 (H): N 125.509 125.509 122.469 3.040 RESID 72 (H): HA 4.414 4.414 4.528 -0.114 RESID 72 (H): C 179.225 179.225 175.678 3.547 RESID 72 (H): CA 57.363 57.363 57.451 -0.088 RESID 72 (H): CB 30.450 30.450 29.135 1.315 RESID 72 (H): H 8.101 8.101 8.875 -0.774 RESID 73 (H): HA 4.544 4.544 4.549 -0.005 RESID 73 (H): CA 56.078 56.078 55.679 0.399 RESID 73 (H): CB 30.551 30.551 28.524 2.027 RESID 74 (H): N 120.202 120.202 117.228 2.974 RESID 74 (H): HA 4.202 4.202 4.345 -0.143 RESID 74 (H): CA 56.035 56.035 58.515 -2.480 RESID 74 (H): CB 30.232 30.232 30.193 0.039 RESID 74 (H): H 8.189 8.189 7.198 0.991 RESID 75 (H): N 120.367 120.367 117.910 2.457 RESID 75 (H): HA 4.423 4.423 4.578 -0.155 RESID 75 (H): CA 55.515 55.515 55.160 0.355 RESID 75 (H): CB 33.268 33.268 27.672 5.596 RESID 75 (H): H 8.258 8.258 8.150 0.108 N HA C CA CB H RESID 3 (M): -0.234 0.109 0.494 -0.633 0.404 0.716 RESID 4 (E): -5.724 -0.076 -0.469 0.584 -0.009 -0.276 RESID 5 (P): ----- 0.064 0.467 0.640 1.506 ----- RESID 6 (C): 0.964 0.317 -0.237 -1.126 0.138 0.233 RESID 7 (L): 8.584 -0.310 1.566 0.866 0.528 0.165 RESID 8 (T): 3.766 -0.436 -1.100 1.466 0.375 0.463 RESID 9 (G): -1.512 ----- 0.059 0.134 ----- -0.107 RESID 10 (T): -1.991 -0.034 -0.479 0.883 0.571 0.086 RESID 11 (K): -0.887 0.153 0.356 0.853 -0.632 -0.103 RESID 12 (V): -1.813 0.161 0.950 0.445 0.301 -0.046 RESID 13 (K): -1.323 0.276 0.323 0.205 -0.559 -0.535 RESID 14 (V): -2.936 0.288 1.740 -0.849 0.366 -0.153 RESID 15 (K): -1.265 -0.001 1.071 1.408 -0.256 0.361 RESID 16 (Y): -0.200 -0.071 1.432 1.655 0.430 0.281 RESID 17 (G): 2.588 ----- 1.323 -0.736 ----- 0.183 RESID 18 (R): -2.083 -0.139 -0.622 0.282 2.040 -0.859 RESID 19 (G): -5.186 ----- 1.593 -0.309 ----- 0.121 RESID 20 (K): ----- -0.069 0.539 1.116 -0.525 -1.744 RESID 21 (T): -11.295 0.159 1.415 -2.126 0.464 0.107 RESID 22 (Q): -4.253 -0.488 0.908 2.084 -1.354 -0.607 RESID 23 (K): -0.113 -0.081 -0.651 -0.288 1.474 -0.052 RESID 24 (I): -4.060 -0.234 0.061 -0.331 0.960 -0.513 RESID 25 (Y): 0.545 0.000 2.107 1.638 2.308 -0.243 RESID 26 (E): 1.780 -0.071 0.917 2.059 -0.848 0.277 RESID 27 (A): -0.665 0.741 0.363 1.031 2.725 0.097 RESID 28 (S): -0.786 0.124 0.680 0.208 0.755 0.152 RESID 29 (I): -3.478 0.053 0.185 0.583 1.272 -0.638 RESID 30 (K): -0.044 -0.146 0.332 0.597 -0.313 0.514 RESID 31 (S): -1.978 -0.203 0.251 -0.432 -2.146 -0.126 RESID 32 (T): -2.115 0.434 -0.065 -0.272 0.523 -0.094 RESID 33 (E): 1.873 -0.066 -0.893 0.429 1.262 -0.125 RESID 34 (I): 1.076 0.046 0.486 -0.423 -0.830 -0.095 RESID 35 (D): -0.451 0.016 0.763 -0.066 0.366 -0.011 RESID 36 (D): 0.727 -0.079 -0.878 0.966 -1.079 0.130 RESID 37 (G): -4.655 ----- -0.162 0.086 ----- -0.507 RESID 38 (E): 1.720 0.066 -0.528 0.019 0.255 0.321 RESID 39 (V): 0.566 -0.336 0.212 1.475 -0.771 -0.285 RESID 40 (L): -2.228 0.029 0.308 -0.544 2.728 -0.226 RESID 41 (Y): -1.898 -0.037 -0.596 -0.128 -0.171 -0.264 RESID 42 (L): 4.067 -0.611 0.754 0.529 -4.035 -0.679 RESID 43 (V): -0.519 -0.086 -0.544 -0.972 -1.130 -0.133 RESID 44 (H): -1.321 ----- 0.271 0.853 -1.739 -0.483 RESID 45 (Y): 3.847 -0.045 -1.236 -1.155 0.117 -0.343 RESID 46 (Y): -0.669 0.306 ----- -2.244 1.029 -0.968 RESID 47 (G): ----- ----- ----- 0.186 ----- ----- RESID 48 (W): -2.185 ----- ----- -2.115 0.471 0.017 RESID 50 (V): ----- 0.095 ----- -0.831 0.263 ----- RESID 51 (R): ----- -0.006 0.015 0.378 -0.853 ----- RESID 52 (Y): -1.597 0.239 ----- 0.697 0.751 0.207 RESID 53 (D): -6.371 -0.021 ----- 2.021 -2.879 -0.147 RESID 54 (E): -7.144 -0.029 -0.369 -0.427 0.175 -0.301 RESID 55 (W): 0.517 -0.448 0.467 -0.046 -1.316 -0.005 RESID 56 (V): 0.409 0.086 0.655 -0.461 -0.118 0.698 RESID 57 (K): -4.964 -0.140 0.011 0.644 0.210 -0.272 RESID 58 (A): -5.705 0.003 0.118 0.255 0.425 0.406 RESID 59 (D): -1.784 0.008 1.147 -0.478 -0.665 -0.498 RESID 60 (R): 1.279 -0.231 0.435 1.568 -0.304 0.035 RESID 61 (I): -0.049 -0.303 -0.070 0.524 -2.289 0.076 RESID 62 (I): 3.720 -0.174 1.348 0.364 -0.430 -0.158 RESID 63 (W): 1.698 -0.368 0.280 0.292 -1.299 0.055 RESID 64 (P): ----- 0.097 1.010 -0.175 0.288 ----- RESID 65 (L): -4.003 0.346 1.446 0.464 0.570 -0.220 RESID 66 (D): -1.396 0.121 1.240 -0.678 -0.083 -0.029 RESID 67 (K): 2.619 -0.372 0.924 0.481 -0.774 -0.113 RESID 68 (G): 2.593 ----- -0.349 0.568 ----- 0.085 RESID 69 (L): 1.658 -0.146 0.748 0.239 -0.147 -1.129 RESID 70 (E): 0.547 -0.076 0.665 0.656 1.015 0.780 RESID 71 (H): -2.856 -0.025 -1.169 1.781 -0.364 0.129 RESID 72 (H): 3.040 -0.114 3.547 -0.088 1.315 -0.774 RESID 73 (H): ----- -0.005 ----- 0.399 2.027 ----- RESID 74 (H): 2.974 -0.143 ----- -2.480 0.039 0.991 RESID 75 (H): 2.457 -0.155 ----- 0.355 5.596 0.108 DATA CS_STAT_INFO N RMS: 3.226 ppm Count: 66 Average Difference: 0.722 +/- 3.168 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 76 Average Difference: 0.023 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 64 Average Difference: -0.401 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 73 Average Difference: -0.195 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 67 Average Difference: -0.126 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 67 Average Difference: 0.087 +/- 0.451 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 123.440 -1.901 RESID 2 (D): HA 4.555 4.555 4.646 -0.091 RESID 2 (D): C 176.030 176.030 175.917 0.113 RESID 2 (D): CA 54.553 54.553 55.041 -0.488 RESID 2 (D): CB 41.304 41.304 41.388 -0.084 RESID 2 (D): H 8.515 8.515 8.529 -0.014 RESID 3 (M): N 120.469 120.469 120.905 -0.436 RESID 3 (M): HA 4.472 4.472 4.601 -0.129 RESID 3 (M): C 176.040 176.040 174.660 1.380 RESID 3 (M): CA 55.373 55.373 55.029 0.344 RESID 3 (M): CB 33.196 33.196 33.324 -0.128 RESID 3 (M): H 8.340 8.340 7.986 0.354 RESID 4 (E): N 123.512 123.512 127.430 -3.918 RESID 4 (E): HA 4.538 4.538 4.644 -0.106 RESID 4 (E): C 174.592 174.592 174.883 -0.291 RESID 4 (E): CA 54.554 54.554 53.795 0.759 RESID 4 (E): CB 29.646 29.646 29.573 0.073 RESID 4 (E): H 8.424 8.424 8.653 -0.229 RESID 5 (P): HA 4.402 4.402 4.434 -0.032 RESID 5 (P): C 176.669 176.669 175.950 0.719 RESID 5 (P): CA 63.491 63.491 63.194 0.297 RESID 5 (P): CB 32.002 32.002 31.102 0.900 RESID 6 (C): N 119.970 119.970 123.290 -3.320 RESID 6 (C): HA 4.522 4.522 4.327 0.195 RESID 6 (C): C 175.020 175.020 175.971 -0.951 RESID 6 (C): CA 58.662 58.662 59.164 -0.502 RESID 6 (C): CB 27.638 27.638 28.017 -0.379 RESID 6 (C): H 8.539 8.539 8.196 0.343 RESID 7 (L): N 125.146 125.146 121.612 3.534 RESID 7 (L): HA 4.433 4.433 4.539 -0.106 RESID 7 (L): C 178.244 178.244 177.025 1.219 RESID 7 (L): CA 55.361 55.361 55.670 -0.309 RESID 7 (L): CB 42.687 42.687 41.681 1.006 RESID 7 (L): H 8.649 8.649 8.357 0.292 RESID 8 (T): N 116.760 116.760 115.407 1.353 RESID 8 (T): HA 3.966 3.966 4.319 -0.353 RESID 8 (T): C 175.108 175.108 175.787 -0.679 RESID 8 (T): CA 64.244 64.244 64.299 -0.055 RESID 8 (T): CB 69.071 69.071 68.117 0.954 RESID 8 (T): H 8.124 8.124 7.458 0.666 RESID 9 (G): N 113.810 113.810 116.189 -2.379 RESID 9 (G): C 174.510 174.510 174.559 -0.049 RESID 9 (G): CA 45.012 45.012 45.165 -0.153 RESID 9 (G): H 9.095 9.095 8.928 0.167 RESID 10 (T): N 116.938 116.938 120.608 -3.670 RESID 10 (T): HA 4.179 4.179 4.128 0.051 RESID 10 (T): C 173.450 173.450 173.604 -0.154 RESID 10 (T): CA 64.192 64.192 63.737 0.455 RESID 10 (T): CB 70.093 70.093 69.142 0.951 RESID 10 (T): H 8.002 8.002 8.037 -0.035 RESID 11 (K): N 127.263 127.263 127.601 -0.338 RESID 11 (K): HA 4.826 4.826 4.809 0.017 RESID 11 (K): C 176.157 176.157 175.109 1.048 RESID 11 (K): CA 56.741 56.741 54.664 2.077 RESID 11 (K): CB 32.555 32.555 32.687 -0.132 RESID 11 (K): H 8.514 8.514 8.248 0.266 RESID 12 (V): N 116.892 116.892 116.927 -0.035 RESID 12 (V): HA 4.590 4.590 4.383 0.207 RESID 12 (V): C 174.476 174.476 173.931 0.545 RESID 12 (V): CA 59.212 59.212 59.094 0.117 RESID 12 (V): CB 35.544 35.544 35.313 0.231 RESID 12 (V): H 8.738 8.738 8.967 -0.229 RESID 13 (K): N 118.427 118.427 119.952 -1.525 RESID 13 (K): HA 5.123 5.123 4.855 0.268 RESID 13 (K): C 174.853 174.853 174.946 -0.093 RESID 13 (K): CA 54.983 54.983 54.368 0.615 RESID 13 (K): CB 35.787 35.787 35.473 0.314 RESID 13 (K): H 7.677 7.677 8.067 -0.390 RESID 14 (V): N 120.913 120.913 124.199 -3.286 RESID 14 (V): HA 4.826 4.826 4.688 0.138 RESID 14 (V): C 175.645 175.645 174.222 1.423 RESID 14 (V): CA 60.391 60.391 60.942 -0.551 RESID 14 (V): CB 36.027 36.027 35.946 0.081 RESID 14 (V): H 9.178 9.178 9.399 -0.221 RESID 15 (K): N 125.862 125.862 125.242 0.620 RESID 15 (K): HA 4.582 4.582 4.967 -0.385 RESID 15 (K): C 175.430 175.430 174.942 0.488 RESID 15 (K): CA 56.691 56.691 54.906 1.785 RESID 15 (K): CB 33.764 33.764 34.998 -1.234 RESID 15 (K): H 9.010 9.010 8.783 0.227 RESID 16 (Y): N 127.499 127.499 122.275 5.224 RESID 16 (Y): HA 4.638 4.638 4.597 0.041 RESID 16 (Y): C 175.096 175.096 173.301 1.795 RESID 16 (Y): CA 58.348 58.348 58.438 -0.090 RESID 16 (Y): CB 42.493 42.493 41.906 0.587 RESID 16 (Y): H 9.305 9.305 8.839 0.466 RESID 17 (G): N 115.501 115.501 113.268 2.233 RESID 17 (G): C 173.380 173.380 171.822 1.558 RESID 17 (G): CA 44.216 44.216 45.741 -1.525 RESID 17 (G): H 8.383 8.383 7.784 0.599 RESID 18 (R): N 117.847 117.847 119.484 -1.637 RESID 18 (R): HA 4.605 4.605 4.765 -0.160 RESID 18 (R): C 175.941 175.941 177.089 -1.148 RESID 18 (R): CA 55.340 55.340 54.344 0.996 RESID 18 (R): CB 33.186 33.186 30.580 2.606 RESID 18 (R): H 8.305 8.305 8.820 -0.515 RESID 19 (G): N 110.572 110.572 116.426 -5.854 RESID 19 (G): C 176.227 176.227 175.313 0.914 RESID 19 (G): CA 45.890 45.890 47.041 -1.151 RESID 19 (G): H 8.857 8.857 8.953 -0.096 RESID 20 (K): HA 4.184 4.184 4.268 -0.084 RESID 20 (K): C 177.694 177.694 178.187 -0.493 RESID 20 (K): CA 58.379 58.379 57.513 0.866 RESID 20 (K): CB 32.493 32.493 32.610 -0.117 RESID 20 (K): H 6.723 6.723 8.201 -1.478 RESID 21 (T): N 108.329 108.329 113.115 -4.786 RESID 21 (T): HA 4.437 4.437 4.308 0.129 RESID 21 (T): C 173.999 173.999 173.548 0.451 RESID 21 (T): CA 60.895 60.895 60.809 0.086 RESID 21 (T): CB 68.907 68.907 68.568 0.339 RESID 21 (T): H 7.839 7.839 7.722 0.117 RESID 22 (Q): N 123.126 123.126 122.160 0.966 RESID 22 (Q): HA 4.430 4.430 4.311 0.119 RESID 22 (Q): C 175.190 175.190 175.440 -0.250 RESID 22 (Q): CA 56.795 56.795 55.907 0.888 RESID 22 (Q): CB 31.031 31.031 28.800 2.231 RESID 22 (Q): H 7.503 7.503 7.293 0.210 RESID 23 (K): N 126.763 126.763 125.380 1.383 RESID 23 (K): HA 4.537 4.537 4.497 0.040 RESID 23 (K): C 174.087 174.087 174.107 -0.020 RESID 23 (K): CA 54.444 54.444 53.457 0.987 RESID 23 (K): CB 36.495 36.495 34.841 1.654 RESID 23 (K): H 8.937 8.937 8.658 0.279 RESID 24 (I): N 120.287 120.287 121.218 -0.931 RESID 24 (I): HA 4.750 4.750 4.613 0.137 RESID 24 (I): C 175.772 175.772 175.305 0.467 RESID 24 (I): CA 59.920 59.920 60.016 -0.096 RESID 24 (I): CB 39.254 39.254 38.862 0.392 RESID 24 (I): H 7.980 7.980 8.257 -0.277 RESID 25 (Y): N 126.020 126.020 124.352 1.668 RESID 25 (Y): HA 5.071 5.071 5.009 0.062 RESID 25 (Y): C 175.859 175.859 174.194 1.665 RESID 25 (Y): CA 55.860 55.860 53.826 2.034 RESID 25 (Y): CB 42.467 42.467 39.928 2.539 RESID 25 (Y): H 8.885 8.885 9.081 -0.196 RESID 26 (E): N 121.186 121.186 119.855 1.331 RESID 26 (E): HA 4.642 4.642 4.984 -0.342 RESID 26 (E): C 176.001 176.001 175.441 0.560 RESID 26 (E): CA 57.128 57.128 55.513 1.615 RESID 26 (E): CB 30.723 30.723 32.839 -2.116 RESID 26 (E): H 8.915 8.915 8.891 0.024 RESID 27 (A): N 125.281 125.281 126.099 -0.818 RESID 27 (A): HA 4.970 4.970 4.966 0.004 RESID 27 (A): C 175.178 175.178 174.903 0.275 RESID 27 (A): CA 51.315 51.315 51.089 0.226 RESID 27 (A): CB 24.655 24.655 22.841 1.814 RESID 27 (A): H 8.834 8.834 9.081 -0.247 RESID 28 (S): N 112.133 112.133 112.784 -0.651 RESID 28 (S): HA 5.328 5.328 5.489 -0.161 RESID 28 (S): C 174.404 174.404 174.199 0.205 RESID 28 (S): CA 56.133 56.133 55.779 0.354 RESID 28 (S): CB 66.075 66.075 65.819 0.256 RESID 28 (S): H 8.529 8.529 8.759 -0.230 RESID 29 (I): N 122.044 122.044 122.924 -0.880 RESID 29 (I): HA 4.142 4.142 4.068 0.074 RESID 29 (I): C 176.473 176.473 176.470 0.003 RESID 29 (I): CA 61.561 61.561 61.320 0.241 RESID 29 (I): CB 38.024 38.024 36.410 1.613 RESID 29 (I): H 8.431 8.431 9.054 -0.623 RESID 30 (K): N 128.795 128.795 127.564 1.231 RESID 30 (K): HA 4.410 4.410 4.487 -0.077 RESID 30 (K): C 176.559 176.559 176.605 -0.046 RESID 30 (K): CA 57.009 57.009 56.334 0.675 RESID 30 (K): CB 33.881 33.881 35.507 -1.626 RESID 30 (K): H 9.687 9.687 9.027 0.660 RESID 31 (S): N 111.044 111.044 110.398 0.646 RESID 31 (S): HA 4.671 4.671 4.690 -0.019 RESID 31 (S): C 172.457 172.457 172.227 0.230 RESID 31 (S): CA 57.353 57.353 57.661 -0.308 RESID 31 (S): CB 64.824 64.824 64.290 0.534 RESID 31 (S): H 7.537 7.537 7.908 -0.371 RESID 32 (T): N 113.911 113.911 114.804 -0.893 RESID 32 (T): HA 5.564 5.564 5.028 0.536 RESID 32 (T): C 173.003 173.003 172.741 0.262 RESID 32 (T): CA 60.589 60.589 60.721 -0.132 RESID 32 (T): CB 72.217 72.217 69.939 2.279 RESID 32 (T): H 8.237 8.237 8.381 -0.144 RESID 33 (E): N 123.514 123.514 121.411 2.103 RESID 33 (E): HA 4.628 4.628 4.660 -0.032 RESID 33 (E): C 173.487 173.487 174.059 -0.572 RESID 33 (E): CA 55.456 55.456 55.054 0.402 RESID 33 (E): CB 34.099 34.099 34.507 -0.408 RESID 33 (E): H 8.970 8.970 8.893 0.077 RESID 34 (I): N 122.095 122.095 120.986 1.109 RESID 34 (I): HA 4.735 4.735 4.825 -0.090 RESID 34 (I): C 175.620 175.620 175.080 0.540 RESID 34 (I): CA 60.047 60.047 60.013 0.034 RESID 34 (I): CB 38.657 38.657 38.760 -0.103 RESID 34 (I): H 8.505 8.505 8.514 -0.009 RESID 35 (D): N 127.840 127.840 128.482 -0.642 RESID 35 (D): HA 4.773 4.773 4.809 -0.036 RESID 35 (D): C 175.804 175.804 175.641 0.163 RESID 35 (D): CA 53.235 53.235 53.441 -0.206 RESID 35 (D): CB 43.419 43.419 43.580 -0.161 RESID 35 (D): H 8.948 8.948 9.114 -0.166 RESID 36 (D): N 127.315 127.315 125.989 1.326 RESID 36 (D): HA 4.263 4.263 4.329 -0.066 RESID 36 (D): C 175.993 175.993 176.229 -0.236 RESID 36 (D): CA 55.120 55.120 54.515 0.605 RESID 36 (D): CB 39.659 39.659 40.558 -0.899 RESID 36 (D): H 9.065 9.065 8.781 0.284 RESID 37 (G): N 103.112 103.112 103.772 -0.660 RESID 37 (G): C 173.541 173.541 173.821 -0.280 RESID 37 (G): CA 45.471 45.471 44.957 0.514 RESID 37 (G): H 8.045 8.045 8.367 -0.322 RESID 38 (E): N 121.172 121.172 119.294 1.878 RESID 38 (E): HA 4.651 4.651 4.612 0.039 RESID 38 (E): C 174.246 174.246 174.854 -0.608 RESID 38 (E): CA 54.719 54.719 54.726 -0.007 RESID 38 (E): CB 32.205 32.205 31.971 0.235 RESID 38 (E): H 7.769 7.769 7.620 0.149 RESID 39 (V): N 123.983 123.983 122.065 1.918 RESID 39 (V): HA 4.210 4.210 4.796 -0.586 RESID 39 (V): C 174.546 174.546 174.920 -0.374 RESID 39 (V): CA 63.041 63.041 61.982 1.059 RESID 39 (V): CB 32.269 32.269 31.080 1.189 RESID 39 (V): H 8.455 8.455 8.682 -0.227 RESID 40 (L): N 127.105 127.105 127.778 -0.673 RESID 40 (L): HA 5.092 5.092 4.866 0.226 RESID 40 (L): C 175.819 175.819 175.930 -0.111 RESID 40 (L): CA 53.253 53.253 53.975 -0.722 RESID 40 (L): CB 46.490 46.490 44.949 1.541 RESID 40 (L): H 8.947 8.947 8.836 0.111 RESID 41 (Y): N 119.021 119.021 119.230 -0.209 RESID 41 (Y): HA 5.107 5.107 4.964 0.143 RESID 41 (Y): C 173.968 173.968 174.293 -0.325 RESID 41 (Y): CA 56.856 56.856 57.174 -0.318 RESID 41 (Y): CB 41.142 41.142 41.792 -0.650 RESID 41 (Y): H 9.337 9.337 9.525 -0.188 RESID 42 (L): N 128.770 128.770 123.965 4.805 RESID 42 (L): HA 3.973 3.973 4.393 -0.420 RESID 42 (L): C 175.491 175.491 174.761 0.730 RESID 42 (L): CA 53.367 53.367 52.648 0.720 RESID 42 (L): CB 39.696 39.696 43.107 -3.411 RESID 42 (L): H 8.304 8.304 8.922 -0.618 RESID 43 (V): N 121.269 121.269 121.526 -0.257 RESID 43 (V): HA 4.980 4.980 5.063 -0.083 RESID 43 (V): C 173.257 173.257 173.824 -0.567 RESID 43 (V): CA 58.311 58.311 58.930 -0.619 RESID 43 (V): CB 34.054 34.054 34.579 -0.525 RESID 43 (V): H 8.847 8.847 8.900 -0.053 RESID 44 (H): N 118.126 118.126 119.537 -1.411 RESID 44 (H): C 174.272 174.272 174.525 -0.253 RESID 44 (H): CA 53.319 53.319 52.813 0.506 RESID 44 (H): CB 31.016 31.016 31.628 -0.612 RESID 44 (H): H 8.286 8.286 8.974 -0.688 RESID 45 (Y): N 127.711 127.711 123.974 3.737 RESID 45 (Y): HA 4.099 4.099 4.388 -0.289 RESID 45 (Y): C 175.343 175.343 175.912 -0.569 RESID 45 (Y): CA 58.240 58.240 59.348 -1.108 RESID 45 (Y): CB 37.500 37.500 38.483 -0.983 RESID 45 (Y): H 8.013 8.013 8.805 -0.792 RESID 46 (Y): N 121.373 121.373 126.010 -4.637 RESID 46 (Y): HA 4.214 4.214 4.402 -0.188 RESID 46 (Y): CA 58.945 58.945 59.072 -0.127 RESID 46 (Y): CB 38.400 38.400 38.239 0.161 RESID 46 (Y): H 7.842 7.842 8.504 -0.662 RESID 47 (G): CA 45.147 45.147 44.833 0.314 RESID 48 (W): N 121.413 121.413 119.898 1.515 RESID 48 (W): CA 55.966 55.966 55.802 0.164 RESID 48 (W): CB 30.399 30.399 30.211 0.188 RESID 48 (W): H 8.105 8.105 7.610 0.495 RESID 50 (V): HA 4.174 4.174 3.954 0.220 RESID 50 (V): CA 62.883 62.883 63.829 -0.946 RESID 50 (V): CB 32.224 32.224 32.197 0.027 RESID 51 (R): HA 4.118 4.118 4.142 -0.024 RESID 51 (R): C 176.010 176.010 177.001 -0.991 RESID 51 (R): CA 57.004 57.004 58.265 -1.261 RESID 51 (R): CB 29.934 29.934 30.396 -0.462 RESID 52 (Y): N 119.263 119.263 120.903 -1.640 RESID 52 (Y): HA 4.636 4.636 4.588 0.048 RESID 52 (Y): CA 58.000 58.000 56.428 1.572 RESID 52 (Y): CB 38.804 38.804 38.774 0.030 RESID 52 (Y): H 7.860 7.860 8.508 -0.648 RESID 53 (D): N 122.103 122.103 126.316 -4.213 RESID 53 (D): HA 4.977 4.977 4.366 0.611 RESID 53 (D): CA 55.272 55.272 52.362 2.910 RESID 53 (D): CB 40.304 40.304 42.380 -2.076 RESID 53 (D): H 8.014 8.014 7.767 0.247 RESID 54 (E): N 119.733 119.733 120.872 -1.139 RESID 54 (E): HA 4.773 4.773 4.485 0.288 RESID 54 (E): C 174.099 174.099 174.938 -0.839 RESID 54 (E): CA 54.878 54.878 54.124 0.754 RESID 54 (E): CB 34.131 34.131 33.632 0.499 RESID 54 (E): H 8.018 8.018 7.982 0.036 RESID 55 (W): N 124.675 124.675 122.753 1.922 RESID 55 (W): HA 5.244 5.244 5.704 -0.460 RESID 55 (W): C 177.088 177.088 176.259 0.829 RESID 55 (W): CA 56.389 56.389 56.342 0.047 RESID 55 (W): CB 29.413 29.413 30.771 -1.358 RESID 55 (W): H 8.760 8.760 8.610 0.150 RESID 56 (V): N 119.873 119.873 117.421 2.452 RESID 56 (V): HA 4.924 4.924 4.722 0.202 RESID 56 (V): C 174.866 174.866 174.218 0.648 RESID 56 (V): CA 58.968 58.968 58.997 -0.029 RESID 56 (V): CB 35.861 35.861 35.291 0.570 RESID 56 (V): H 10.006 10.006 9.256 0.750 RESID 57 (K): N 120.466 120.466 125.211 -4.745 RESID 57 (K): HA 4.865 4.865 4.780 0.085 RESID 57 (K): C 178.120 178.120 177.989 0.131 RESID 57 (K): CA 56.441 56.441 56.498 -0.057 RESID 57 (K): CB 34.184 34.184 34.016 0.168 RESID 57 (K): H 8.361 8.361 8.501 -0.140 RESID 58 (A): N 120.318 120.318 125.692 -5.374 RESID 58 (A): HA 4.154 4.154 4.475 -0.321 RESID 58 (A): C 179.508 179.508 179.804 -0.296 RESID 58 (A): CA 55.689 55.689 55.636 0.053 RESID 58 (A): CB 19.474 19.474 18.991 0.483 RESID 58 (A): H 9.064 9.064 8.897 0.167 RESID 59 (D): N 113.824 113.824 116.727 -2.903 RESID 59 (D): HA 4.537 4.537 4.472 0.065 RESID 59 (D): C 177.499 177.499 176.897 0.602 RESID 59 (D): CA 55.653 55.653 57.212 -1.559 RESID 59 (D): CB 39.734 39.734 40.606 -0.872 RESID 59 (D): H 8.256 8.256 8.751 -0.495 RESID 60 (R): N 118.041 118.041 116.624 1.417 RESID 60 (R): HA 4.291 4.291 4.464 -0.173 RESID 60 (R): C 174.918 174.918 174.726 0.192 RESID 60 (R): CA 56.144 56.144 55.081 1.063 RESID 60 (R): CB 31.009 31.009 31.053 -0.044 RESID 60 (R): H 7.931 7.931 7.938 -0.007 RESID 61 (I): N 118.787 118.787 118.956 -0.169 RESID 61 (I): HA 4.117 4.117 4.592 -0.475 RESID 61 (I): C 175.243 175.243 175.602 -0.359 RESID 61 (I): CA 60.413 60.413 59.968 0.445 RESID 61 (I): CB 38.428 38.428 40.423 -1.995 RESID 61 (I): H 7.463 7.463 7.340 0.123 RESID 62 (I): N 127.975 127.975 125.564 2.411 RESID 62 (I): HA 4.156 4.156 4.428 -0.272 RESID 62 (I): C 175.867 175.867 174.988 0.879 RESID 62 (I): CA 60.436 60.436 59.939 0.497 RESID 62 (I): CB 38.319 38.319 38.093 0.226 RESID 62 (I): H 8.773 8.773 8.968 -0.195 RESID 63 (W): N 131.233 131.233 129.285 1.948 RESID 63 (W): HA 4.562 4.562 4.756 -0.194 RESID 63 (W): C 174.859 174.859 174.703 0.156 RESID 63 (W): CA 55.542 55.542 55.798 -0.256 RESID 63 (W): CB 28.659 28.659 28.709 -0.050 RESID 63 (W): H 8.506 8.506 8.334 0.172 RESID 64 (P): HA 4.549 4.549 4.364 0.185 RESID 64 (P): C 176.966 176.966 175.840 1.126 RESID 64 (P): CA 63.131 63.131 63.688 -0.557 RESID 64 (P): CB 32.025 32.025 31.641 0.384 RESID 65 (L): N 121.886 121.886 124.039 -2.153 RESID 65 (L): HA 4.333 4.333 4.469 -0.136 RESID 65 (L): C 177.243 177.243 175.194 2.049 RESID 65 (L): CA 55.492 55.492 53.961 1.531 RESID 65 (L): CB 42.370 42.370 45.742 -3.372 RESID 65 (L): H 8.426 8.426 7.602 0.824 RESID 66 (D): N 120.509 120.509 122.632 -2.123 RESID 66 (D): HA 4.578 4.578 4.583 -0.005 RESID 66 (D): C 176.402 176.402 175.702 0.700 RESID 66 (D): CA 54.249 54.249 54.785 -0.536 RESID 66 (D): CB 41.156 41.156 40.844 0.312 RESID 66 (D): H 8.348 8.348 8.467 -0.119 RESID 67 (K): N 121.925 121.925 126.639 -4.714 RESID 67 (K): HA 4.278 4.278 4.478 -0.200 RESID 67 (K): C 177.158 177.158 176.539 0.619 RESID 67 (K): CA 56.599 56.599 55.808 0.791 RESID 67 (K): CB 32.753 32.753 32.130 0.623 RESID 67 (K): H 8.327 8.327 8.377 -0.050 RESID 68 (G): N 109.417 109.417 113.494 -4.077 RESID 68 (G): C 174.413 174.413 175.126 -0.713 RESID 68 (G): CA 45.623 45.623 44.831 0.792 RESID 68 (G): H 8.558 8.558 8.802 -0.244 RESID 69 (L): N 120.937 120.937 119.117 1.820 RESID 69 (L): HA 4.255 4.255 3.875 0.380 RESID 69 (L): C 177.559 177.559 176.550 1.009 RESID 69 (L): CA 55.326 55.326 56.425 -1.099 RESID 69 (L): CB 42.169 42.169 40.623 1.546 RESID 69 (L): H 7.972 7.972 8.294 -0.322 RESID 70 (E): N 120.764 120.764 121.398 -0.634 RESID 70 (E): HA 4.126 4.126 4.501 -0.375 RESID 70 (E): C 176.435 176.435 176.326 0.109 RESID 70 (E): CA 57.150 57.150 55.830 1.320 RESID 70 (E): CB 29.859 29.859 29.199 0.660 RESID 70 (E): H 8.443 8.443 8.019 0.424 RESID 71 (H): N 119.554 119.554 126.314 -6.760 RESID 71 (H): HA 4.598 4.598 4.866 -0.268 RESID 71 (H): C 174.001 174.001 174.667 -0.666 RESID 71 (H): CA 56.078 56.078 55.139 0.939 RESID 71 (H): CB 30.551 30.551 30.430 0.121 RESID 71 (H): H 8.223 8.223 8.347 -0.124 RESID 72 (H): N 125.509 125.509 123.345 2.164 RESID 72 (H): HA 4.414 4.414 4.445 -0.031 RESID 72 (H): C 179.225 179.225 176.351 2.874 RESID 72 (H): CA 57.363 57.363 58.235 -0.872 RESID 72 (H): CB 30.450 30.450 30.242 0.208 RESID 72 (H): H 8.101 8.101 8.962 -0.861 RESID 73 (H): HA 4.544 4.544 4.624 -0.080 RESID 73 (H): CA 56.078 56.078 57.568 -1.490 RESID 73 (H): CB 30.551 30.551 29.930 0.621 RESID 74 (H): N 120.202 120.202 116.049 4.153 RESID 74 (H): HA 4.202 4.202 4.222 -0.020 RESID 74 (H): CA 56.035 56.035 58.128 -2.093 RESID 74 (H): CB 30.232 30.232 28.692 1.540 RESID 74 (H): H 8.189 8.189 8.516 -0.327 RESID 75 (H): N 120.367 120.367 119.561 0.806 RESID 75 (H): HA 4.423 4.423 4.483 -0.060 RESID 75 (H): CA 55.515 55.515 56.035 -0.520 RESID 75 (H): CB 33.268 33.268 30.878 2.390 RESID 75 (H): H 8.258 8.258 8.234 0.024 N HA C CA CB H RESID 3 (M): -0.436 -0.129 1.380 0.344 -0.128 0.354 RESID 4 (E): -3.918 -0.106 -0.291 0.759 0.073 -0.229 RESID 5 (P): ----- -0.032 0.719 0.297 0.900 ----- RESID 6 (C): -3.320 0.195 -0.951 -0.502 -0.379 0.343 RESID 7 (L): 3.534 -0.106 1.219 -0.309 1.006 0.292 RESID 8 (T): 1.353 -0.353 -0.679 -0.055 0.954 0.666 RESID 9 (G): -2.379 ----- -0.049 -0.153 ----- 0.167 RESID 10 (T): -3.670 0.051 -0.154 0.455 0.951 -0.035 RESID 11 (K): -0.338 0.017 1.048 2.077 -0.132 0.266 RESID 12 (V): -0.035 0.207 0.545 0.117 0.231 -0.229 RESID 13 (K): -1.525 0.268 -0.093 0.615 0.314 -0.390 RESID 14 (V): -3.286 0.138 1.423 -0.551 0.081 -0.221 RESID 15 (K): 0.620 -0.385 0.488 1.785 -1.234 0.227 RESID 16 (Y): 5.224 0.041 1.795 -0.090 0.587 0.466 RESID 17 (G): 2.233 ----- 1.558 -1.525 ----- 0.599 RESID 18 (R): -1.637 -0.160 -1.148 0.996 2.606 -0.515 RESID 19 (G): -5.854 ----- 0.914 -1.151 ----- -0.096 RESID 20 (K): ----- -0.084 -0.493 0.866 -0.117 -1.478 RESID 21 (T): -4.786 0.129 0.451 0.086 0.339 0.117 RESID 22 (Q): 0.966 0.119 -0.250 0.888 2.231 0.210 RESID 23 (K): 1.383 0.040 -0.020 0.987 1.654 0.279 RESID 24 (I): -0.931 0.137 0.467 -0.096 0.392 -0.277 RESID 25 (Y): 1.668 0.062 1.665 2.034 2.539 -0.196 RESID 26 (E): 1.331 -0.342 0.560 1.615 -2.116 0.024 RESID 27 (A): -0.818 0.004 0.275 0.226 1.814 -0.247 RESID 28 (S): -0.651 -0.161 0.205 0.354 0.256 -0.230 RESID 29 (I): -0.880 0.074 0.003 0.241 1.613 -0.623 RESID 30 (K): 1.231 -0.077 -0.046 0.675 -1.626 0.660 RESID 31 (S): 0.646 -0.019 0.230 -0.308 0.534 -0.371 RESID 32 (T): -0.893 0.536 0.262 -0.132 2.279 -0.144 RESID 33 (E): 2.103 -0.032 -0.572 0.402 -0.408 0.077 RESID 34 (I): 1.109 -0.090 0.540 0.034 -0.103 -0.009 RESID 35 (D): -0.642 -0.036 0.163 -0.206 -0.161 -0.166 RESID 36 (D): 1.326 -0.066 -0.236 0.605 -0.899 0.284 RESID 37 (G): -0.660 ----- -0.280 0.514 ----- -0.322 RESID 38 (E): 1.878 0.039 -0.608 -0.007 0.235 0.149 RESID 39 (V): 1.918 -0.586 -0.374 1.059 1.189 -0.227 RESID 40 (L): -0.673 0.226 -0.111 -0.722 1.541 0.111 RESID 41 (Y): -0.209 0.143 -0.325 -0.318 -0.650 -0.188 RESID 42 (L): 4.805 -0.420 0.730 0.720 -3.411 -0.618 RESID 43 (V): -0.257 -0.083 -0.567 -0.619 -0.525 -0.053 RESID 44 (H): -1.411 ----- -0.253 0.506 -0.612 -0.688 RESID 45 (Y): 3.737 -0.289 -0.569 -1.108 -0.983 -0.792 RESID 46 (Y): -4.637 -0.188 ----- -0.127 0.161 -0.662 RESID 47 (G): ----- ----- ----- 0.314 ----- ----- RESID 48 (W): 1.515 ----- ----- 0.164 0.188 0.495 RESID 50 (V): ----- 0.220 ----- -0.946 0.027 ----- RESID 51 (R): ----- -0.024 -0.991 -1.261 -0.462 ----- RESID 52 (Y): -1.640 0.048 ----- 1.572 0.030 -0.648 RESID 53 (D): -4.213 0.611 ----- 2.910 -2.076 0.247 RESID 54 (E): -1.139 0.288 -0.839 0.754 0.499 0.036 RESID 55 (W): 1.922 -0.460 0.829 0.047 -1.358 0.150 RESID 56 (V): 2.452 0.202 0.648 -0.029 0.570 0.750 RESID 57 (K): -4.745 0.085 0.131 -0.057 0.168 -0.140 RESID 58 (A): -5.374 -0.321 -0.296 0.053 0.483 0.167 RESID 59 (D): -2.903 0.065 0.602 -1.559 -0.872 -0.495 RESID 60 (R): 1.417 -0.173 0.192 1.063 -0.044 -0.007 RESID 61 (I): -0.169 -0.475 -0.359 0.445 -1.995 0.123 RESID 62 (I): 2.411 -0.272 0.879 0.497 0.226 -0.195 RESID 63 (W): 1.948 -0.194 0.156 -0.256 -0.050 0.172 RESID 64 (P): ----- 0.185 1.126 -0.557 0.384 ----- RESID 65 (L): -2.153 -0.136 2.049 1.531 -3.372 0.824 RESID 66 (D): -2.123 -0.005 0.700 -0.536 0.312 -0.119 RESID 67 (K): -4.714 -0.200 0.619 0.791 0.623 -0.050 RESID 68 (G): -4.077 ----- -0.713 0.792 ----- -0.244 RESID 69 (L): 1.820 0.380 1.009 -1.099 1.546 -0.322 RESID 70 (E): -0.634 -0.375 0.109 1.320 0.660 0.424 RESID 71 (H): -6.760 -0.268 -0.666 0.939 0.121 -0.124 RESID 72 (H): 2.164 -0.031 2.874 -0.872 0.208 -0.861 RESID 73 (H): ----- -0.080 ----- -1.490 0.621 ----- RESID 74 (H): 4.153 -0.020 ----- -2.093 1.540 -0.327 RESID 75 (H): 0.806 -0.060 ----- -0.520 2.390 0.024 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 66 Average Difference: 0.435 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 76 Average Difference: 0.008 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 64 Average Difference: -0.262 +/- 0.797 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 73 Average Difference: -0.174 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 67 Average Difference: -0.168 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 67 Average Difference: 0.057 +/- 0.413 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 123.594 -2.055 RESID 2 (D): HA 4.555 4.555 4.652 -0.097 RESID 2 (D): C 176.030 176.030 176.463 -0.433 RESID 2 (D): CA 54.553 54.553 54.311 0.242 RESID 2 (D): CB 41.304 41.304 41.399 -0.095 RESID 2 (D): H 8.515 8.515 8.555 -0.040 RESID 3 (M): N 120.469 120.469 122.756 -2.287 RESID 3 (M): HA 4.472 4.472 4.223 0.249 RESID 3 (M): C 176.040 176.040 174.900 1.140 RESID 3 (M): CA 55.373 55.373 56.053 -0.680 RESID 3 (M): CB 33.196 33.196 32.367 0.829 RESID 3 (M): H 8.340 8.340 8.556 -0.216 RESID 4 (E): N 123.512 123.512 125.394 -1.882 RESID 4 (E): HA 4.538 4.538 4.490 0.048 RESID 4 (E): C 174.592 174.592 175.012 -0.420 RESID 4 (E): CA 54.554 54.554 54.778 -0.224 RESID 4 (E): CB 29.646 29.646 30.539 -0.893 RESID 4 (E): H 8.424 8.424 8.377 0.047 RESID 5 (P): HA 4.402 4.402 4.391 0.011 RESID 5 (P): C 176.669 176.669 176.616 0.053 RESID 5 (P): CA 63.491 63.491 63.260 0.231 RESID 5 (P): CB 32.002 32.002 32.244 -0.242 RESID 6 (C): N 119.970 119.970 118.726 1.244 RESID 6 (C): HA 4.522 4.522 4.463 0.059 RESID 6 (C): C 175.020 175.020 175.426 -0.406 RESID 6 (C): CA 58.662 58.662 59.434 -0.772 RESID 6 (C): CB 27.638 27.638 26.630 1.008 RESID 6 (C): H 8.539 8.539 7.986 0.553 RESID 7 (L): N 125.146 125.146 121.888 3.258 RESID 7 (L): HA 4.433 4.433 3.962 0.471 RESID 7 (L): C 178.244 178.244 176.600 1.644 RESID 7 (L): CA 55.361 55.361 56.627 -1.266 RESID 7 (L): CB 42.687 42.687 40.106 2.581 RESID 7 (L): H 8.649 8.649 8.850 -0.201 RESID 8 (T): N 116.760 116.760 115.150 1.610 RESID 8 (T): HA 3.966 3.966 3.955 0.011 RESID 8 (T): C 175.108 175.108 175.504 -0.396 RESID 8 (T): CA 64.244 64.244 64.852 -0.608 RESID 8 (T): CB 69.071 69.071 69.094 -0.023 RESID 8 (T): H 8.124 8.124 7.782 0.342 RESID 9 (G): N 113.810 113.810 114.649 -0.839 RESID 9 (G): C 174.510 174.510 174.635 -0.125 RESID 9 (G): CA 45.012 45.012 44.810 0.202 RESID 9 (G): H 9.095 9.095 9.052 0.043 RESID 10 (T): N 116.938 116.938 119.792 -2.854 RESID 10 (T): HA 4.179 4.179 4.159 0.020 RESID 10 (T): C 173.450 173.450 173.986 -0.536 RESID 10 (T): CA 64.192 64.192 63.467 0.725 RESID 10 (T): CB 70.093 70.093 69.342 0.751 RESID 10 (T): H 8.002 8.002 7.626 0.376 RESID 11 (K): N 127.263 127.263 128.168 -0.905 RESID 11 (K): HA 4.826 4.826 4.648 0.178 RESID 11 (K): C 176.157 176.157 175.401 0.756 RESID 11 (K): CA 56.741 56.741 55.925 0.816 RESID 11 (K): CB 32.555 32.555 32.883 -0.328 RESID 11 (K): H 8.514 8.514 8.616 -0.102 RESID 12 (V): N 116.892 116.892 124.176 -7.284 RESID 12 (V): HA 4.590 4.590 4.316 0.274 RESID 12 (V): C 174.476 174.476 173.477 0.999 RESID 12 (V): CA 59.212 59.212 58.976 0.236 RESID 12 (V): CB 35.544 35.544 35.950 -0.406 RESID 12 (V): H 8.738 8.738 8.840 -0.102 RESID 13 (K): N 118.427 118.427 121.818 -3.391 RESID 13 (K): HA 5.123 5.123 4.688 0.435 RESID 13 (K): C 174.853 174.853 174.663 0.190 RESID 13 (K): CA 54.983 54.983 55.284 -0.301 RESID 13 (K): CB 35.787 35.787 34.880 0.906 RESID 13 (K): H 7.677 7.677 7.924 -0.247 RESID 14 (V): N 120.913 120.913 124.282 -3.369 RESID 14 (V): HA 4.826 4.826 4.558 0.268 RESID 14 (V): C 175.645 175.645 174.047 1.598 RESID 14 (V): CA 60.391 60.391 60.613 -0.222 RESID 14 (V): CB 36.027 36.027 34.814 1.213 RESID 14 (V): H 9.178 9.178 9.350 -0.172 RESID 15 (K): N 125.862 125.862 128.128 -2.266 RESID 15 (K): HA 4.582 4.582 4.623 -0.041 RESID 15 (K): C 175.430 175.430 174.948 0.482 RESID 15 (K): CA 56.691 56.691 55.186 1.505 RESID 15 (K): CB 33.764 33.764 34.055 -0.291 RESID 15 (K): H 9.010 9.010 8.826 0.184 RESID 16 (Y): N 127.499 127.499 128.607 -1.108 RESID 16 (Y): HA 4.638 4.638 4.745 -0.107 RESID 16 (Y): C 175.096 175.096 173.539 1.557 RESID 16 (Y): CA 58.348 58.348 57.186 1.162 RESID 16 (Y): CB 42.493 42.493 41.587 0.907 RESID 16 (Y): H 9.305 9.305 8.668 0.637 RESID 17 (G): N 115.501 115.501 113.530 1.971 RESID 17 (G): C 173.380 173.380 171.652 1.728 RESID 17 (G): CA 44.216 44.216 45.158 -0.942 RESID 17 (G): H 8.383 8.383 8.077 0.306 RESID 18 (R): N 117.847 117.847 123.153 -5.306 RESID 18 (R): HA 4.605 4.605 4.758 -0.153 RESID 18 (R): C 175.941 175.941 176.107 -0.166 RESID 18 (R): CA 55.340 55.340 55.087 0.254 RESID 18 (R): CB 33.186 33.186 31.835 1.351 RESID 18 (R): H 8.305 8.305 8.815 -0.510 RESID 19 (G): N 110.572 110.572 115.498 -4.926 RESID 19 (G): C 176.227 176.227 174.544 1.683 RESID 19 (G): CA 45.890 45.890 46.268 -0.378 RESID 19 (G): H 8.857 8.857 8.717 0.140 RESID 20 (K): HA 4.184 4.184 4.318 -0.134 RESID 20 (K): C 177.694 177.694 177.819 -0.125 RESID 20 (K): CA 58.379 58.379 56.909 1.470 RESID 20 (K): CB 32.493 32.493 32.983 -0.490 RESID 20 (K): H 6.723 6.723 8.458 -1.735 RESID 21 (T): N 108.329 108.329 120.081 -11.752 RESID 21 (T): HA 4.437 4.437 4.269 0.168 RESID 21 (T): C 173.999 173.999 172.703 1.296 RESID 21 (T): CA 60.895 60.895 62.605 -1.710 RESID 21 (T): CB 68.907 68.907 67.760 1.147 RESID 21 (T): H 7.839 7.839 7.713 0.126 RESID 22 (Q): N 123.126 123.126 124.910 -1.784 RESID 22 (Q): HA 4.430 4.430 4.643 -0.213 RESID 22 (Q): C 175.190 175.190 174.445 0.745 RESID 22 (Q): CA 56.795 56.795 54.714 2.081 RESID 22 (Q): CB 31.031 31.031 30.793 0.238 RESID 22 (Q): H 7.503 7.503 7.986 -0.483 RESID 23 (K): N 126.763 126.763 128.925 -2.162 RESID 23 (K): HA 4.537 4.537 4.492 0.045 RESID 23 (K): C 174.087 174.087 173.984 0.103 RESID 23 (K): CA 54.444 54.444 55.549 -1.105 RESID 23 (K): CB 36.495 36.495 35.432 1.063 RESID 23 (K): H 8.937 8.937 8.677 0.260 RESID 24 (I): N 120.287 120.287 125.840 -5.553 RESID 24 (I): HA 4.750 4.750 4.839 -0.089 RESID 24 (I): C 175.772 175.772 175.679 0.093 RESID 24 (I): CA 59.920 59.920 59.773 0.147 RESID 24 (I): CB 39.254 39.254 39.236 0.018 RESID 24 (I): H 7.980 7.980 8.296 -0.316 RESID 25 (Y): N 126.020 126.020 125.173 0.847 RESID 25 (Y): HA 5.071 5.071 5.050 0.021 RESID 25 (Y): C 175.859 175.859 173.755 2.104 RESID 25 (Y): CA 55.860 55.860 54.432 1.428 RESID 25 (Y): CB 42.467 42.467 40.066 2.401 RESID 25 (Y): H 8.885 8.885 9.486 -0.601 RESID 26 (E): N 121.186 121.186 119.994 1.192 RESID 26 (E): HA 4.642 4.642 5.021 -0.379 RESID 26 (E): C 176.001 176.001 175.517 0.484 RESID 26 (E): CA 57.128 57.128 55.398 1.730 RESID 26 (E): CB 30.723 30.723 31.968 -1.244 RESID 26 (E): H 8.915 8.915 8.820 0.095 RESID 27 (A): N 125.281 125.281 126.315 -1.034 RESID 27 (A): HA 4.970 4.970 4.566 0.404 RESID 27 (A): C 175.178 175.178 174.967 0.211 RESID 27 (A): CA 51.315 51.315 50.484 0.831 RESID 27 (A): CB 24.655 24.655 22.063 2.592 RESID 27 (A): H 8.834 8.834 9.083 -0.249 RESID 28 (S): N 112.133 112.133 113.391 -1.258 RESID 28 (S): HA 5.328 5.328 5.335 -0.007 RESID 28 (S): C 174.404 174.404 173.889 0.515 RESID 28 (S): CA 56.133 56.133 55.982 0.151 RESID 28 (S): CB 66.075 66.075 65.244 0.831 RESID 28 (S): H 8.529 8.529 8.587 -0.058 RESID 29 (I): N 122.044 122.044 125.577 -3.533 RESID 29 (I): HA 4.142 4.142 4.079 0.063 RESID 29 (I): C 176.473 176.473 176.097 0.376 RESID 29 (I): CA 61.561 61.561 60.919 0.642 RESID 29 (I): CB 38.024 38.024 36.651 1.373 RESID 29 (I): H 8.431 8.431 9.040 -0.609 RESID 30 (K): N 128.795 128.795 128.090 0.705 RESID 30 (K): HA 4.410 4.410 4.383 0.027 RESID 30 (K): C 176.559 176.559 176.389 0.170 RESID 30 (K): CA 57.009 57.009 56.111 0.898 RESID 30 (K): CB 33.881 33.881 35.341 -1.460 RESID 30 (K): H 9.687 9.687 9.146 0.541 RESID 31 (S): N 111.044 111.044 113.084 -2.040 RESID 31 (S): HA 4.671 4.671 5.105 -0.434 RESID 31 (S): C 172.457 172.457 172.631 -0.174 RESID 31 (S): CA 57.353 57.353 57.738 -0.385 RESID 31 (S): CB 64.824 64.824 67.472 -2.648 RESID 31 (S): H 7.537 7.537 7.941 -0.404 RESID 32 (T): N 113.911 113.911 116.492 -2.581 RESID 32 (T): HA 5.564 5.564 4.912 0.652 RESID 32 (T): C 173.003 173.003 173.217 -0.214 RESID 32 (T): CA 60.589 60.589 61.423 -0.834 RESID 32 (T): CB 72.217 72.217 71.612 0.605 RESID 32 (T): H 8.237 8.237 8.708 -0.471 RESID 33 (E): N 123.514 123.514 124.821 -1.307 RESID 33 (E): HA 4.628 4.628 4.740 -0.112 RESID 33 (E): C 173.487 173.487 174.451 -0.964 RESID 33 (E): CA 55.456 55.456 55.134 0.322 RESID 33 (E): CB 34.099 34.099 34.376 -0.277 RESID 33 (E): H 8.970 8.970 9.249 -0.279 RESID 34 (I): N 122.095 122.095 123.619 -1.524 RESID 34 (I): HA 4.735 4.735 4.925 -0.190 RESID 34 (I): C 175.620 175.620 175.122 0.498 RESID 34 (I): CA 60.047 60.047 60.067 -0.020 RESID 34 (I): CB 38.657 38.657 38.743 -0.086 RESID 34 (I): H 8.505 8.505 8.548 -0.043 RESID 35 (D): N 127.840 127.840 128.223 -0.383 RESID 35 (D): HA 4.773 4.773 4.768 0.005 RESID 35 (D): C 175.804 175.804 175.630 0.174 RESID 35 (D): CA 53.235 53.235 53.857 -0.622 RESID 35 (D): CB 43.419 43.419 44.132 -0.713 RESID 35 (D): H 8.948 8.948 8.975 -0.027 RESID 36 (D): N 127.315 127.315 124.991 2.324 RESID 36 (D): HA 4.263 4.263 4.394 -0.131 RESID 36 (D): C 175.993 175.993 176.297 -0.304 RESID 36 (D): CA 55.120 55.120 54.447 0.673 RESID 36 (D): CB 39.659 39.659 40.716 -1.057 RESID 36 (D): H 9.065 9.065 8.750 0.315 RESID 37 (G): N 103.112 103.112 104.520 -1.408 RESID 37 (G): C 173.541 173.541 173.529 0.012 RESID 37 (G): CA 45.471 45.471 45.142 0.329 RESID 37 (G): H 8.045 8.045 8.362 -0.317 RESID 38 (E): N 121.172 121.172 117.078 4.094 RESID 38 (E): HA 4.651 4.651 4.736 -0.085 RESID 38 (E): C 174.246 174.246 174.147 0.099 RESID 38 (E): CA 54.719 54.719 54.117 0.602 RESID 38 (E): CB 32.205 32.205 32.616 -0.411 RESID 38 (E): H 7.769 7.769 7.438 0.331 RESID 39 (V): N 123.983 123.983 122.706 1.277 RESID 39 (V): HA 4.210 4.210 4.974 -0.764 RESID 39 (V): C 174.546 174.546 173.762 0.784 RESID 39 (V): CA 63.041 63.041 60.389 2.652 RESID 39 (V): CB 32.269 32.269 32.965 -0.696 RESID 39 (V): H 8.455 8.455 8.790 -0.335 RESID 40 (L): N 127.105 127.105 128.879 -1.774 RESID 40 (L): HA 5.092 5.092 5.274 -0.182 RESID 40 (L): C 175.819 175.819 175.966 -0.147 RESID 40 (L): CA 53.253 53.253 52.293 0.960 RESID 40 (L): CB 46.490 46.490 42.733 3.757 RESID 40 (L): H 8.947 8.947 9.207 -0.260 RESID 41 (Y): N 119.021 119.021 121.295 -2.274 RESID 41 (Y): HA 5.107 5.107 4.959 0.148 RESID 41 (Y): C 173.968 173.968 174.503 -0.535 RESID 41 (Y): CA 56.856 56.856 57.224 -0.368 RESID 41 (Y): CB 41.142 41.142 41.584 -0.442 RESID 41 (Y): H 9.337 9.337 9.613 -0.276 RESID 42 (L): N 128.770 128.770 125.040 3.730 RESID 42 (L): HA 3.973 3.973 4.622 -0.649 RESID 42 (L): C 175.491 175.491 174.755 0.736 RESID 42 (L): CA 53.367 53.367 52.572 0.795 RESID 42 (L): CB 39.696 39.696 42.727 -3.031 RESID 42 (L): H 8.304 8.304 8.886 -0.582 RESID 43 (V): N 121.269 121.269 122.506 -1.237 RESID 43 (V): HA 4.980 4.980 4.924 0.056 RESID 43 (V): C 173.257 173.257 173.280 -0.023 RESID 43 (V): CA 58.311 58.311 58.942 -0.631 RESID 43 (V): CB 34.054 34.054 34.866 -0.812 RESID 43 (V): H 8.847 8.847 8.840 0.007 RESID 44 (H): N 118.126 118.126 123.753 -5.627 RESID 44 (H): C 174.272 174.272 173.681 0.591 RESID 44 (H): CA 53.319 53.319 54.062 -0.743 RESID 44 (H): CB 31.016 31.016 34.459 -3.442 RESID 44 (H): H 8.286 8.286 8.797 -0.511 RESID 45 (Y): N 127.711 127.711 127.759 -0.048 RESID 45 (Y): HA 4.099 4.099 4.322 -0.223 RESID 45 (Y): C 175.343 175.343 175.059 0.284 RESID 45 (Y): CA 58.240 58.240 58.348 -0.108 RESID 45 (Y): CB 37.500 37.500 36.765 0.735 RESID 45 (Y): H 8.013 8.013 8.341 -0.328 RESID 46 (Y): N 121.373 121.373 120.032 1.341 RESID 46 (Y): HA 4.214 4.214 4.132 0.082 RESID 46 (Y): CA 58.945 58.945 59.141 -0.196 RESID 46 (Y): CB 38.400 38.400 36.203 2.197 RESID 46 (Y): H 7.842 7.842 8.058 -0.216 RESID 47 (G): CA 45.147 45.147 44.414 0.733 RESID 48 (W): N 121.413 121.413 119.316 2.097 RESID 48 (W): CA 55.966 55.966 55.286 0.680 RESID 48 (W): CB 30.399 30.399 30.646 -0.247 RESID 48 (W): H 8.105 8.105 7.897 0.208 RESID 50 (V): HA 4.174 4.174 4.099 0.075 RESID 50 (V): CA 62.883 62.883 64.368 -1.485 RESID 50 (V): CB 32.224 32.224 32.075 0.149 RESID 51 (R): HA 4.118 4.118 4.299 -0.181 RESID 51 (R): C 176.010 176.010 176.197 -0.187 RESID 51 (R): CA 57.004 57.004 56.699 0.305 RESID 51 (R): CB 29.934 29.934 31.006 -1.072 RESID 52 (Y): N 119.263 119.263 122.185 -2.922 RESID 52 (Y): HA 4.636 4.636 4.627 0.009 RESID 52 (Y): CA 58.000 58.000 56.929 1.071 RESID 52 (Y): CB 38.804 38.804 38.727 0.077 RESID 52 (Y): H 7.860 7.860 8.204 -0.344 RESID 53 (D): N 122.103 122.103 126.909 -4.806 RESID 53 (D): HA 4.977 4.977 4.826 0.151 RESID 53 (D): CA 55.272 55.272 52.671 2.601 RESID 53 (D): CB 40.304 40.304 43.358 -3.054 RESID 53 (D): H 8.014 8.014 7.984 0.030 RESID 54 (E): N 119.733 119.733 123.698 -3.965 RESID 54 (E): HA 4.773 4.773 4.596 0.177 RESID 54 (E): C 174.099 174.099 174.427 -0.328 RESID 54 (E): CA 54.878 54.878 54.891 -0.013 RESID 54 (E): CB 34.131 34.131 33.442 0.689 RESID 54 (E): H 8.018 8.018 7.903 0.115 RESID 55 (W): N 124.675 124.675 124.619 0.056 RESID 55 (W): HA 5.244 5.244 5.666 -0.422 RESID 55 (W): C 177.088 177.088 175.909 1.179 RESID 55 (W): CA 56.389 56.389 55.872 0.517 RESID 55 (W): CB 29.413 29.413 30.731 -1.318 RESID 55 (W): H 8.760 8.760 8.732 0.028 RESID 56 (V): N 119.873 119.873 123.019 -3.146 RESID 56 (V): HA 4.924 4.924 4.645 0.279 RESID 56 (V): C 174.866 174.866 174.816 0.050 RESID 56 (V): CA 58.968 58.968 59.905 -0.937 RESID 56 (V): CB 35.861 35.861 35.840 0.021 RESID 56 (V): H 10.006 10.006 9.117 0.889 RESID 57 (K): N 120.466 120.466 125.463 -4.997 RESID 57 (K): HA 4.865 4.865 4.914 -0.049 RESID 57 (K): C 178.120 178.120 178.122 -0.002 RESID 57 (K): CA 56.441 56.441 56.111 0.330 RESID 57 (K): CB 34.184 34.184 33.899 0.285 RESID 57 (K): H 8.361 8.361 8.792 -0.431 RESID 58 (A): N 120.318 120.318 128.402 -8.084 RESID 58 (A): HA 4.154 4.154 4.134 0.020 RESID 58 (A): C 179.508 179.508 179.583 -0.075 RESID 58 (A): CA 55.689 55.689 55.612 0.077 RESID 58 (A): CB 19.474 19.474 19.038 0.436 RESID 58 (A): H 9.064 9.064 8.638 0.426 RESID 59 (D): N 113.824 113.824 116.093 -2.269 RESID 59 (D): HA 4.537 4.537 4.524 0.013 RESID 59 (D): C 177.499 177.499 177.504 -0.005 RESID 59 (D): CA 55.653 55.653 56.756 -1.103 RESID 59 (D): CB 39.734 39.734 40.511 -0.777 RESID 59 (D): H 8.256 8.256 8.754 -0.498 RESID 60 (R): N 118.041 118.041 117.683 0.358 RESID 60 (R): HA 4.291 4.291 4.468 -0.177 RESID 60 (R): C 174.918 174.918 174.960 -0.042 RESID 60 (R): CA 56.144 56.144 55.904 0.240 RESID 60 (R): CB 31.009 31.009 31.089 -0.080 RESID 60 (R): H 7.931 7.931 7.887 0.044 RESID 61 (I): N 118.787 118.787 119.740 -0.953 RESID 61 (I): HA 4.117 4.117 4.390 -0.273 RESID 61 (I): C 175.243 175.243 175.132 0.111 RESID 61 (I): CA 60.413 60.413 59.949 0.464 RESID 61 (I): CB 38.428 38.428 40.229 -1.801 RESID 61 (I): H 7.463 7.463 7.407 0.056 RESID 62 (I): N 127.975 127.975 124.589 3.386 RESID 62 (I): HA 4.156 4.156 4.205 -0.049 RESID 62 (I): C 175.867 175.867 174.877 0.990 RESID 62 (I): CA 60.436 60.436 59.722 0.714 RESID 62 (I): CB 38.319 38.319 37.792 0.527 RESID 62 (I): H 8.773 8.773 8.440 0.333 RESID 63 (W): N 131.233 131.233 129.520 1.713 RESID 63 (W): HA 4.562 4.562 4.778 -0.216 RESID 63 (W): C 174.859 174.859 174.775 0.084 RESID 63 (W): CA 55.542 55.542 55.312 0.230 RESID 63 (W): CB 28.659 28.659 29.269 -0.610 RESID 63 (W): H 8.506 8.506 8.191 0.315 RESID 64 (P): HA 4.549 4.549 4.497 0.052 RESID 64 (P): C 176.966 176.966 175.688 1.278 RESID 64 (P): CA 63.131 63.131 63.518 -0.387 RESID 64 (P): CB 32.025 32.025 31.994 0.031 RESID 65 (L): N 121.886 121.886 127.743 -5.857 RESID 65 (L): HA 4.333 4.333 4.533 -0.200 RESID 65 (L): C 177.243 177.243 176.845 0.398 RESID 65 (L): CA 55.492 55.492 55.038 0.454 RESID 65 (L): CB 42.370 42.370 42.702 -0.332 RESID 65 (L): H 8.426 8.426 8.431 -0.005 RESID 66 (D): N 120.509 120.509 122.892 -2.383 RESID 66 (D): HA 4.578 4.578 4.336 0.242 RESID 66 (D): C 176.402 176.402 176.455 -0.053 RESID 66 (D): CA 54.249 54.249 56.530 -2.281 RESID 66 (D): CB 41.156 41.156 40.065 1.091 RESID 66 (D): H 8.348 8.348 8.911 -0.563 RESID 67 (K): N 121.925 121.925 120.171 1.754 RESID 67 (K): HA 4.278 4.278 4.062 0.216 RESID 67 (K): C 177.158 177.158 175.900 1.258 RESID 67 (K): CA 56.599 56.599 57.053 -0.455 RESID 67 (K): CB 32.753 32.753 31.686 1.067 RESID 67 (K): H 8.327 8.327 8.360 -0.033 RESID 68 (G): N 109.417 109.417 106.521 2.896 RESID 68 (G): C 174.413 174.413 174.563 -0.150 RESID 68 (G): CA 45.623 45.623 44.657 0.966 RESID 68 (G): H 8.558 8.558 8.343 0.215 RESID 69 (L): N 120.937 120.937 123.287 -2.350 RESID 69 (L): HA 4.255 4.255 4.195 0.060 RESID 69 (L): C 177.559 177.559 177.458 0.101 RESID 69 (L): CA 55.326 55.326 56.489 -1.163 RESID 69 (L): CB 42.169 42.169 41.952 0.217 RESID 69 (L): H 7.972 7.972 8.133 -0.161 RESID 70 (E): N 120.764 120.764 116.574 4.190 RESID 70 (E): HA 4.126 4.126 4.434 -0.308 RESID 70 (E): C 176.435 176.435 175.327 1.108 RESID 70 (E): CA 57.150 57.150 55.066 2.084 RESID 70 (E): CB 29.859 29.859 31.122 -1.263 RESID 70 (E): H 8.443 8.443 8.054 0.389 RESID 71 (H): N 119.554 119.554 121.130 -1.576 RESID 71 (H): HA 4.598 4.598 4.792 -0.194 RESID 71 (H): C 174.001 174.001 174.287 -0.286 RESID 71 (H): CA 56.078 56.078 55.833 0.245 RESID 71 (H): CB 30.551 30.551 29.523 1.028 RESID 71 (H): H 8.223 8.223 8.696 -0.473 RESID 72 (H): N 125.509 125.509 120.105 5.404 RESID 72 (H): HA 4.414 4.414 4.611 -0.197 RESID 72 (H): C 179.225 179.225 174.982 4.243 RESID 72 (H): CA 57.363 57.363 56.567 0.796 RESID 72 (H): CB 30.450 30.450 30.803 -0.353 RESID 72 (H): H 8.101 8.101 8.467 -0.366 RESID 73 (H): HA 4.544 4.544 4.550 -0.006 RESID 73 (H): CA 56.078 56.078 54.890 1.188 RESID 73 (H): CB 30.551 30.551 28.650 1.901 RESID 74 (H): N 120.202 120.202 122.167 -1.965 RESID 74 (H): HA 4.202 4.202 4.212 -0.010 RESID 74 (H): CA 56.035 56.035 57.362 -1.327 RESID 74 (H): CB 30.232 30.232 30.671 -0.439 RESID 74 (H): H 8.189 8.189 8.473 -0.284 RESID 75 (H): N 120.367 120.367 115.639 4.728 RESID 75 (H): HA 4.423 4.423 4.254 0.169 RESID 75 (H): CA 55.515 55.515 58.014 -2.499 RESID 75 (H): CB 33.268 33.268 28.689 4.579 RESID 75 (H): H 8.258 8.258 8.359 -0.101 N HA C CA CB H RESID 3 (M): -2.287 0.249 1.140 -0.680 0.829 -0.216 RESID 4 (E): -1.882 0.048 -0.420 -0.224 -0.893 0.047 RESID 5 (P): ----- 0.011 0.053 0.231 -0.242 ----- RESID 6 (C): 1.244 0.059 -0.406 -0.772 1.008 0.553 RESID 7 (L): 3.258 0.471 1.644 -1.266 2.581 -0.201 RESID 8 (T): 1.610 0.011 -0.396 -0.608 -0.023 0.342 RESID 9 (G): -0.839 ----- -0.125 0.202 ----- 0.043 RESID 10 (T): -2.854 0.020 -0.536 0.725 0.751 0.376 RESID 11 (K): -0.905 0.178 0.756 0.816 -0.328 -0.102 RESID 12 (V): -7.284 0.274 0.999 0.236 -0.406 -0.102 RESID 13 (K): -3.391 0.435 0.190 -0.301 0.906 -0.247 RESID 14 (V): -3.369 0.268 1.598 -0.222 1.213 -0.172 RESID 15 (K): -2.266 -0.041 0.482 1.505 -0.291 0.184 RESID 16 (Y): -1.108 -0.107 1.557 1.162 0.907 0.637 RESID 17 (G): 1.971 ----- 1.728 -0.942 ----- 0.306 RESID 18 (R): -5.306 -0.153 -0.166 0.254 1.351 -0.510 RESID 19 (G): -4.926 ----- 1.683 -0.378 ----- 0.140 RESID 20 (K): ----- -0.134 -0.125 1.470 -0.490 -1.735 RESID 21 (T): -11.752 0.168 1.296 -1.710 1.147 0.126 RESID 22 (Q): -1.784 -0.213 0.745 2.081 0.238 -0.483 RESID 23 (K): -2.162 0.045 0.103 -1.105 1.063 0.260 RESID 24 (I): -5.553 -0.089 0.093 0.147 0.018 -0.316 RESID 25 (Y): 0.847 0.021 2.104 1.428 2.401 -0.601 RESID 26 (E): 1.192 -0.379 0.484 1.730 -1.244 0.095 RESID 27 (A): -1.034 0.404 0.211 0.831 2.592 -0.249 RESID 28 (S): -1.258 -0.007 0.515 0.151 0.831 -0.058 RESID 29 (I): -3.533 0.063 0.376 0.642 1.373 -0.609 RESID 30 (K): 0.705 0.027 0.170 0.898 -1.460 0.541 RESID 31 (S): -2.040 -0.434 -0.174 -0.385 -2.648 -0.404 RESID 32 (T): -2.581 0.652 -0.214 -0.834 0.605 -0.471 RESID 33 (E): -1.307 -0.112 -0.964 0.322 -0.277 -0.279 RESID 34 (I): -1.524 -0.190 0.498 -0.020 -0.086 -0.043 RESID 35 (D): -0.383 0.005 0.174 -0.622 -0.713 -0.027 RESID 36 (D): 2.324 -0.131 -0.304 0.673 -1.057 0.315 RESID 37 (G): -1.408 ----- 0.012 0.329 ----- -0.317 RESID 38 (E): 4.094 -0.085 0.099 0.602 -0.411 0.331 RESID 39 (V): 1.277 -0.764 0.784 2.652 -0.696 -0.335 RESID 40 (L): -1.774 -0.182 -0.147 0.960 3.757 -0.260 RESID 41 (Y): -2.274 0.148 -0.535 -0.368 -0.442 -0.276 RESID 42 (L): 3.730 -0.649 0.736 0.795 -3.031 -0.582 RESID 43 (V): -1.237 0.056 -0.023 -0.631 -0.812 0.007 RESID 44 (H): -5.627 ----- 0.591 -0.743 -3.442 -0.511 RESID 45 (Y): -0.048 -0.223 0.284 -0.108 0.735 -0.328 RESID 46 (Y): 1.341 0.082 ----- -0.196 2.197 -0.216 RESID 47 (G): ----- ----- ----- 0.733 ----- ----- RESID 48 (W): 2.097 ----- ----- 0.680 -0.247 0.208 RESID 50 (V): ----- 0.075 ----- -1.485 0.149 ----- RESID 51 (R): ----- -0.181 -0.187 0.305 -1.072 ----- RESID 52 (Y): -2.922 0.009 ----- 1.071 0.077 -0.344 RESID 53 (D): -4.806 0.151 ----- 2.601 -3.054 0.030 RESID 54 (E): -3.965 0.177 -0.328 -0.013 0.689 0.115 RESID 55 (W): 0.056 -0.422 1.179 0.517 -1.318 0.028 RESID 56 (V): -3.146 0.279 0.050 -0.937 0.021 0.889 RESID 57 (K): -4.997 -0.049 -0.002 0.330 0.285 -0.431 RESID 58 (A): -8.084 0.020 -0.075 0.077 0.436 0.426 RESID 59 (D): -2.269 0.013 -0.005 -1.103 -0.777 -0.498 RESID 60 (R): 0.358 -0.177 -0.042 0.240 -0.080 0.044 RESID 61 (I): -0.953 -0.273 0.111 0.464 -1.801 0.056 RESID 62 (I): 3.386 -0.049 0.990 0.714 0.527 0.333 RESID 63 (W): 1.713 -0.216 0.084 0.230 -0.610 0.315 RESID 64 (P): ----- 0.052 1.278 -0.387 0.031 ----- RESID 65 (L): -5.857 -0.200 0.398 0.454 -0.332 -0.005 RESID 66 (D): -2.383 0.242 -0.053 -2.281 1.091 -0.563 RESID 67 (K): 1.754 0.216 1.258 -0.455 1.067 -0.033 RESID 68 (G): 2.896 ----- -0.150 0.966 ----- 0.215 RESID 69 (L): -2.350 0.060 0.101 -1.163 0.217 -0.161 RESID 70 (E): 4.190 -0.308 1.108 2.084 -1.263 0.389 RESID 71 (H): -1.576 -0.194 -0.286 0.245 1.028 -0.473 RESID 72 (H): 5.404 -0.197 4.243 0.796 -0.353 -0.366 RESID 73 (H): ----- -0.006 ----- 1.188 1.901 ----- RESID 74 (H): -1.965 -0.010 ----- -1.327 -0.439 -0.284 RESID 75 (H): 4.728 0.169 ----- -2.499 4.579 -0.101 DATA CS_STAT_INFO N RMS: 3.424 ppm Count: 66 Average Difference: 1.225 +/- 3.221 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 76 Average Difference: 0.011 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 64 Average Difference: -0.403 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 73 Average Difference: -0.151 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 67 Average Difference: -0.122 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 67 Average Difference: 0.084 +/- 0.393 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 125.097 -3.558 RESID 2 (D): HA 4.555 4.555 4.647 -0.092 RESID 2 (D): C 176.030 176.030 175.695 0.335 RESID 2 (D): CA 54.553 54.553 54.757 -0.203 RESID 2 (D): CB 41.304 41.304 40.399 0.905 RESID 2 (D): H 8.515 8.515 8.817 -0.302 RESID 3 (M): N 120.469 120.469 123.157 -2.688 RESID 3 (M): HA 4.472 4.472 4.626 -0.154 RESID 3 (M): C 176.040 176.040 173.823 2.217 RESID 3 (M): CA 55.373 55.373 56.227 -0.854 RESID 3 (M): CB 33.196 33.196 33.234 -0.038 RESID 3 (M): H 8.340 8.340 7.703 0.637 RESID 4 (E): N 123.512 123.512 121.932 1.580 RESID 4 (E): HA 4.538 4.538 4.974 -0.436 RESID 4 (E): C 174.592 174.592 174.119 0.473 RESID 4 (E): CA 54.554 54.554 53.560 0.994 RESID 4 (E): CB 29.646 29.646 29.966 -0.320 RESID 4 (E): H 8.424 8.424 8.244 0.180 RESID 5 (P): HA 4.402 4.402 4.532 -0.130 RESID 5 (P): C 176.669 176.669 176.976 -0.307 RESID 5 (P): CA 63.491 63.491 62.399 1.092 RESID 5 (P): CB 32.002 32.002 32.225 -0.223 RESID 6 (C): N 119.970 119.970 124.087 -4.117 RESID 6 (C): HA 4.522 4.522 4.359 0.163 RESID 6 (C): C 175.020 175.020 175.114 -0.094 RESID 6 (C): CA 58.662 58.662 59.287 -0.625 RESID 6 (C): CB 27.638 27.638 28.754 -1.116 RESID 6 (C): H 8.539 8.539 8.678 -0.139 RESID 7 (L): N 125.146 125.146 117.196 7.950 RESID 7 (L): HA 4.433 4.433 4.064 0.369 RESID 7 (L): C 178.244 178.244 175.970 2.274 RESID 7 (L): CA 55.361 55.361 55.636 -0.275 RESID 7 (L): CB 42.687 42.687 39.864 2.823 RESID 7 (L): H 8.649 8.649 8.392 0.257 RESID 8 (T): N 116.760 116.760 113.449 3.311 RESID 8 (T): HA 3.966 3.966 4.352 -0.386 RESID 8 (T): C 175.108 175.108 176.092 -0.984 RESID 8 (T): CA 64.244 64.244 63.574 0.670 RESID 8 (T): CB 69.071 69.071 69.047 0.024 RESID 8 (T): H 8.124 8.124 7.592 0.532 RESID 9 (G): N 113.810 113.810 115.773 -1.963 RESID 9 (G): C 174.510 174.510 174.785 -0.275 RESID 9 (G): CA 45.012 45.012 44.902 0.110 RESID 9 (G): H 9.095 9.095 8.448 0.647 RESID 10 (T): N 116.938 116.938 120.242 -3.304 RESID 10 (T): HA 4.179 4.179 4.263 -0.084 RESID 10 (T): C 173.450 173.450 173.501 -0.051 RESID 10 (T): CA 64.192 64.192 63.856 0.336 RESID 10 (T): CB 70.093 70.093 69.476 0.617 RESID 10 (T): H 8.002 8.002 7.659 0.343 RESID 11 (K): N 127.263 127.263 127.259 0.004 RESID 11 (K): HA 4.826 4.826 5.129 -0.303 RESID 11 (K): C 176.157 176.157 175.494 0.663 RESID 11 (K): CA 56.741 56.741 55.122 1.619 RESID 11 (K): CB 32.555 32.555 33.296 -0.741 RESID 11 (K): H 8.514 8.514 8.328 0.186 RESID 12 (V): N 116.892 116.892 118.438 -1.546 RESID 12 (V): HA 4.590 4.590 4.534 0.056 RESID 12 (V): C 174.476 174.476 174.194 0.282 RESID 12 (V): CA 59.212 59.212 59.332 -0.120 RESID 12 (V): CB 35.544 35.544 35.869 -0.325 RESID 12 (V): H 8.738 8.738 9.147 -0.409 RESID 13 (K): N 118.427 118.427 119.836 -1.409 RESID 13 (K): HA 5.123 5.123 5.187 -0.064 RESID 13 (K): C 174.853 174.853 175.281 -0.428 RESID 13 (K): CA 54.983 54.983 55.209 -0.226 RESID 13 (K): CB 35.787 35.787 34.993 0.794 RESID 13 (K): H 7.677 7.677 7.784 -0.107 RESID 14 (V): N 120.913 120.913 122.142 -1.229 RESID 14 (V): HA 4.826 4.826 4.959 -0.133 RESID 14 (V): C 175.645 175.645 174.381 1.264 RESID 14 (V): CA 60.391 60.391 60.101 0.290 RESID 14 (V): CB 36.027 36.027 35.026 1.001 RESID 14 (V): H 9.178 9.178 9.242 -0.064 RESID 15 (K): N 125.862 125.862 128.103 -2.241 RESID 15 (K): HA 4.582 4.582 4.762 -0.180 RESID 15 (K): C 175.430 175.430 174.331 1.099 RESID 15 (K): CA 56.691 56.691 54.970 1.721 RESID 15 (K): CB 33.764 33.764 33.519 0.245 RESID 15 (K): H 9.010 9.010 9.067 -0.057 RESID 16 (Y): N 127.499 127.499 127.157 0.342 RESID 16 (Y): HA 4.638 4.638 4.714 -0.076 RESID 16 (Y): C 175.096 175.096 173.612 1.484 RESID 16 (Y): CA 58.348 58.348 56.719 1.629 RESID 16 (Y): CB 42.493 42.493 42.243 0.250 RESID 16 (Y): H 9.305 9.305 8.324 0.981 RESID 17 (G): N 115.501 115.501 112.650 2.851 RESID 17 (G): C 173.380 173.380 172.098 1.282 RESID 17 (G): CA 44.216 44.216 45.435 -1.219 RESID 17 (G): H 8.383 8.383 7.734 0.649 RESID 18 (R): N 117.847 117.847 119.865 -2.018 RESID 18 (R): HA 4.605 4.605 4.731 -0.126 RESID 18 (R): C 175.941 175.941 177.049 -1.108 RESID 18 (R): CA 55.340 55.340 54.130 1.210 RESID 18 (R): CB 33.186 33.186 30.460 2.726 RESID 18 (R): H 8.305 8.305 8.879 -0.574 RESID 19 (G): N 110.572 110.572 116.655 -6.083 RESID 19 (G): C 176.227 176.227 174.526 1.701 RESID 19 (G): CA 45.890 45.890 46.770 -0.880 RESID 19 (G): H 8.857 8.857 8.880 -0.023 RESID 20 (K): HA 4.184 4.184 4.221 -0.037 RESID 20 (K): C 177.694 177.694 176.708 0.986 RESID 20 (K): CA 58.379 58.379 57.151 1.228 RESID 20 (K): CB 32.493 32.493 32.954 -0.461 RESID 20 (K): H 6.723 6.723 8.344 -1.621 RESID 21 (T): N 108.329 108.329 119.432 -11.103 RESID 21 (T): HA 4.437 4.437 4.405 0.032 RESID 21 (T): C 173.999 173.999 172.290 1.709 RESID 21 (T): CA 60.895 60.895 62.854 -1.959 RESID 21 (T): CB 68.907 68.907 68.294 0.613 RESID 21 (T): H 7.839 7.839 7.970 -0.131 RESID 22 (Q): N 123.126 123.126 125.414 -2.288 RESID 22 (Q): HA 4.430 4.430 4.854 -0.424 RESID 22 (Q): C 175.190 175.190 174.168 1.022 RESID 22 (Q): CA 56.795 56.795 54.538 2.257 RESID 22 (Q): CB 31.031 31.031 31.724 -0.693 RESID 22 (Q): H 7.503 7.503 7.967 -0.464 RESID 23 (K): N 126.763 126.763 124.224 2.539 RESID 23 (K): HA 4.537 4.537 4.445 0.092 RESID 23 (K): C 174.087 174.087 174.202 -0.115 RESID 23 (K): CA 54.444 54.444 52.938 1.506 RESID 23 (K): CB 36.495 36.495 35.450 1.044 RESID 23 (K): H 8.937 8.937 8.386 0.551 RESID 24 (I): N 120.287 120.287 121.023 -0.736 RESID 24 (I): HA 4.750 4.750 4.700 0.050 RESID 24 (I): C 175.772 175.772 175.765 0.007 RESID 24 (I): CA 59.920 59.920 59.459 0.461 RESID 24 (I): CB 39.254 39.254 38.311 0.943 RESID 24 (I): H 7.980 7.980 8.101 -0.121 RESID 25 (Y): N 126.020 126.020 127.615 -1.595 RESID 25 (Y): HA 5.071 5.071 4.255 0.816 RESID 25 (Y): C 175.859 175.859 175.012 0.847 RESID 25 (Y): CA 55.860 55.860 55.346 0.514 RESID 25 (Y): CB 42.467 42.467 41.041 1.426 RESID 25 (Y): H 8.885 8.885 8.929 -0.044 RESID 26 (E): N 121.186 121.186 119.905 1.281 RESID 26 (E): HA 4.642 4.642 5.295 -0.653 RESID 26 (E): C 176.001 176.001 175.982 0.019 RESID 26 (E): CA 57.128 57.128 55.500 1.628 RESID 26 (E): CB 30.723 30.723 30.845 -0.122 RESID 26 (E): H 8.915 8.915 8.923 -0.008 RESID 27 (A): N 125.281 125.281 128.031 -2.750 RESID 27 (A): HA 4.970 4.970 5.330 -0.360 RESID 27 (A): C 175.178 175.178 175.557 -0.379 RESID 27 (A): CA 51.315 51.315 50.260 1.055 RESID 27 (A): CB 24.655 24.655 23.056 1.599 RESID 27 (A): H 8.834 8.834 9.296 -0.462 RESID 28 (S): N 112.133 112.133 114.491 -2.358 RESID 28 (S): HA 5.328 5.328 5.474 -0.146 RESID 28 (S): C 174.404 174.404 174.064 0.340 RESID 28 (S): CA 56.133 56.133 55.987 0.146 RESID 28 (S): CB 66.075 66.075 65.030 1.045 RESID 28 (S): H 8.529 8.529 8.729 -0.200 RESID 29 (I): N 122.044 122.044 125.107 -3.063 RESID 29 (I): HA 4.142 4.142 4.104 0.038 RESID 29 (I): C 176.473 176.473 175.965 0.508 RESID 29 (I): CA 61.561 61.561 60.493 1.068 RESID 29 (I): CB 38.024 38.024 36.751 1.273 RESID 29 (I): H 8.431 8.431 8.484 -0.053 RESID 30 (K): N 128.795 128.795 128.885 -0.090 RESID 30 (K): HA 4.410 4.410 4.277 0.133 RESID 30 (K): C 176.559 176.559 176.123 0.436 RESID 30 (K): CA 57.009 57.009 56.161 0.848 RESID 30 (K): CB 33.881 33.881 33.996 -0.115 RESID 30 (K): H 9.687 9.687 9.042 0.645 RESID 31 (S): N 111.044 111.044 111.793 -0.749 RESID 31 (S): HA 4.671 4.671 4.688 -0.017 RESID 31 (S): C 172.457 172.457 172.317 0.140 RESID 31 (S): CA 57.353 57.353 57.392 -0.039 RESID 31 (S): CB 64.824 64.824 66.907 -2.083 RESID 31 (S): H 7.537 7.537 7.615 -0.078 RESID 32 (T): N 113.911 113.911 116.287 -2.376 RESID 32 (T): HA 5.564 5.564 4.960 0.604 RESID 32 (T): C 173.003 173.003 172.849 0.154 RESID 32 (T): CA 60.589 60.589 61.324 -0.735 RESID 32 (T): CB 72.217 72.217 71.666 0.551 RESID 32 (T): H 8.237 8.237 8.434 -0.197 RESID 33 (E): N 123.514 123.514 122.392 1.122 RESID 33 (E): HA 4.628 4.628 4.822 -0.194 RESID 33 (E): C 173.487 173.487 174.288 -0.801 RESID 33 (E): CA 55.456 55.456 54.852 0.604 RESID 33 (E): CB 34.099 34.099 35.317 -1.218 RESID 33 (E): H 8.970 8.970 9.146 -0.176 RESID 34 (I): N 122.095 122.095 121.430 0.665 RESID 34 (I): HA 4.735 4.735 5.033 -0.298 RESID 34 (I): C 175.620 175.620 175.441 0.179 RESID 34 (I): CA 60.047 60.047 59.893 0.154 RESID 34 (I): CB 38.657 38.657 40.246 -1.589 RESID 34 (I): H 8.505 8.505 8.435 0.070 RESID 35 (D): N 127.840 127.840 127.131 0.709 RESID 35 (D): HA 4.773 4.773 4.860 -0.087 RESID 35 (D): C 175.804 175.804 175.673 0.131 RESID 35 (D): CA 53.235 53.235 53.620 -0.384 RESID 35 (D): CB 43.419 43.419 44.485 -1.066 RESID 35 (D): H 8.948 8.948 9.169 -0.221 RESID 36 (D): N 127.315 127.315 126.504 0.811 RESID 36 (D): HA 4.263 4.263 4.303 -0.040 RESID 36 (D): C 175.993 175.993 176.017 -0.024 RESID 36 (D): CA 55.120 55.120 54.996 0.124 RESID 36 (D): CB 39.659 39.659 40.580 -0.921 RESID 36 (D): H 9.065 9.065 8.990 0.075 RESID 37 (G): N 103.112 103.112 103.252 -0.140 RESID 37 (G): C 173.541 173.541 174.035 -0.494 RESID 37 (G): CA 45.471 45.471 45.144 0.327 RESID 37 (G): H 8.045 8.045 8.383 -0.338 RESID 38 (E): N 121.172 121.172 120.070 1.102 RESID 38 (E): HA 4.651 4.651 4.710 -0.059 RESID 38 (E): C 174.246 174.246 174.812 -0.566 RESID 38 (E): CA 54.719 54.719 54.922 -0.203 RESID 38 (E): CB 32.205 32.205 32.060 0.145 RESID 38 (E): H 7.769 7.769 8.081 -0.312 RESID 39 (V): N 123.983 123.983 124.256 -0.273 RESID 39 (V): HA 4.210 4.210 5.023 -0.813 RESID 39 (V): C 174.546 174.546 174.287 0.259 RESID 39 (V): CA 63.041 63.041 60.546 2.495 RESID 39 (V): CB 32.269 32.269 33.047 -0.778 RESID 39 (V): H 8.455 8.455 8.725 -0.270 RESID 40 (L): N 127.105 127.105 129.857 -2.752 RESID 40 (L): HA 5.092 5.092 5.498 -0.406 RESID 40 (L): C 175.819 175.819 176.179 -0.360 RESID 40 (L): CA 53.253 53.253 52.616 0.637 RESID 40 (L): CB 46.490 46.490 42.443 4.047 RESID 40 (L): H 8.947 8.947 9.272 -0.325 RESID 41 (Y): N 119.021 119.021 121.779 -2.758 RESID 41 (Y): HA 5.107 5.107 5.077 0.030 RESID 41 (Y): C 173.968 173.968 174.682 -0.714 RESID 41 (Y): CA 56.856 56.856 56.958 -0.102 RESID 41 (Y): CB 41.142 41.142 41.559 -0.416 RESID 41 (Y): H 9.337 9.337 9.755 -0.418 RESID 42 (L): N 128.770 128.770 123.995 4.775 RESID 42 (L): HA 3.973 3.973 4.487 -0.514 RESID 42 (L): C 175.491 175.491 174.716 0.775 RESID 42 (L): CA 53.367 53.367 53.123 0.244 RESID 42 (L): CB 39.696 39.696 42.658 -2.962 RESID 42 (L): H 8.304 8.304 8.941 -0.637 RESID 43 (V): N 121.269 121.269 119.557 1.712 RESID 43 (V): HA 4.980 4.980 5.064 -0.084 RESID 43 (V): C 173.257 173.257 173.665 -0.408 RESID 43 (V): CA 58.311 58.311 58.757 -0.446 RESID 43 (V): CB 34.054 34.054 35.341 -1.287 RESID 43 (V): H 8.847 8.847 9.050 -0.203 RESID 44 (H): N 118.126 118.126 118.473 -0.347 RESID 44 (H): C 174.272 174.272 173.748 0.524 RESID 44 (H): CA 53.319 53.319 53.074 0.245 RESID 44 (H): CB 31.016 31.016 32.504 -1.488 RESID 44 (H): H 8.286 8.286 8.632 -0.346 RESID 45 (Y): N 127.711 127.711 124.369 3.342 RESID 45 (Y): HA 4.099 4.099 5.032 -0.933 RESID 45 (Y): C 175.343 175.343 176.972 -1.629 RESID 45 (Y): CA 58.240 58.240 56.632 1.608 RESID 45 (Y): CB 37.500 37.500 36.548 0.952 RESID 45 (Y): H 8.013 8.013 8.053 -0.040 RESID 46 (Y): N 121.373 121.373 123.692 -2.319 RESID 46 (Y): HA 4.214 4.214 4.295 -0.081 RESID 46 (Y): CA 58.945 58.945 59.680 -0.735 RESID 46 (Y): CB 38.400 38.400 37.633 0.767 RESID 46 (Y): H 7.842 7.842 8.323 -0.481 RESID 47 (G): CA 45.147 45.147 44.648 0.499 RESID 48 (W): N 121.413 121.413 120.991 0.422 RESID 48 (W): CA 55.966 55.966 57.780 -1.814 RESID 48 (W): CB 30.399 30.399 31.376 -0.977 RESID 48 (W): H 8.105 8.105 7.700 0.405 RESID 50 (V): HA 4.174 4.174 4.058 0.116 RESID 50 (V): CA 62.883 62.883 63.485 -0.602 RESID 50 (V): CB 32.224 32.224 32.461 -0.236 RESID 51 (R): HA 4.118 4.118 4.108 0.010 RESID 51 (R): C 176.010 176.010 176.829 -0.819 RESID 51 (R): CA 57.004 57.004 57.992 -0.988 RESID 51 (R): CB 29.934 29.934 29.997 -0.063 RESID 52 (Y): N 119.263 119.263 117.974 1.289 RESID 52 (Y): HA 4.636 4.636 4.492 0.144 RESID 52 (Y): CA 58.000 58.000 58.377 -0.377 RESID 52 (Y): CB 38.804 38.804 39.357 -0.553 RESID 52 (Y): H 7.860 7.860 7.628 0.232 RESID 53 (D): N 122.103 122.103 118.268 3.835 RESID 53 (D): HA 4.977 4.977 4.430 0.547 RESID 53 (D): CA 55.272 55.272 55.425 -0.153 RESID 53 (D): CB 40.304 40.304 40.618 -0.314 RESID 53 (D): H 8.014 8.014 8.247 -0.233 RESID 54 (E): N 119.733 119.733 122.649 -2.916 RESID 54 (E): HA 4.773 4.773 4.727 0.046 RESID 54 (E): C 174.099 174.099 174.873 -0.774 RESID 54 (E): CA 54.878 54.878 54.185 0.692 RESID 54 (E): CB 34.131 34.131 33.303 0.828 RESID 54 (E): H 8.018 8.018 8.634 -0.616 RESID 55 (W): N 124.675 124.675 122.963 1.712 RESID 55 (W): HA 5.244 5.244 5.713 -0.469 RESID 55 (W): C 177.088 177.088 176.780 0.308 RESID 55 (W): CA 56.389 56.389 56.529 -0.140 RESID 55 (W): CB 29.413 29.413 30.609 -1.196 RESID 55 (W): H 8.760 8.760 8.485 0.275 RESID 56 (V): N 119.873 119.873 117.106 2.767 RESID 56 (V): HA 4.924 4.924 4.890 0.034 RESID 56 (V): C 174.866 174.866 174.145 0.721 RESID 56 (V): CA 58.968 58.968 58.820 0.148 RESID 56 (V): CB 35.861 35.861 35.104 0.757 RESID 56 (V): H 10.006 10.006 9.187 0.819 RESID 57 (K): N 120.466 120.466 120.192 0.274 RESID 57 (K): HA 4.865 4.865 5.532 -0.667 RESID 57 (K): C 178.120 178.120 178.300 -0.180 RESID 57 (K): CA 56.441 56.441 54.957 1.484 RESID 57 (K): CB 34.184 34.184 34.798 -0.614 RESID 57 (K): H 8.361 8.361 8.393 -0.032 RESID 58 (A): N 120.318 120.318 123.780 -3.462 RESID 58 (A): HA 4.154 4.154 3.966 0.188 RESID 58 (A): C 179.508 179.508 179.095 0.413 RESID 58 (A): CA 55.689 55.689 55.885 -0.196 RESID 58 (A): CB 19.474 19.474 18.620 0.854 RESID 58 (A): H 9.064 9.064 8.722 0.342 RESID 59 (D): N 113.824 113.824 115.950 -2.126 RESID 59 (D): HA 4.537 4.537 4.416 0.121 RESID 59 (D): C 177.499 177.499 176.840 0.659 RESID 59 (D): CA 55.653 55.653 56.147 -0.494 RESID 59 (D): CB 39.734 39.734 40.753 -1.019 RESID 59 (D): H 8.256 8.256 8.876 -0.620 RESID 60 (R): N 118.041 118.041 115.410 2.631 RESID 60 (R): HA 4.291 4.291 4.383 -0.092 RESID 60 (R): C 174.918 174.918 175.826 -0.908 RESID 60 (R): CA 56.144 56.144 54.183 1.961 RESID 60 (R): CB 31.009 31.009 29.747 1.262 RESID 60 (R): H 7.931 7.931 7.624 0.307 RESID 61 (I): N 118.787 118.787 120.312 -1.525 RESID 61 (I): HA 4.117 4.117 4.542 -0.425 RESID 61 (I): C 175.243 175.243 175.369 -0.126 RESID 61 (I): CA 60.413 60.413 60.157 0.256 RESID 61 (I): CB 38.428 38.428 40.242 -1.814 RESID 61 (I): H 7.463 7.463 7.566 -0.103 RESID 62 (I): N 127.975 127.975 125.767 2.208 RESID 62 (I): HA 4.156 4.156 4.285 -0.129 RESID 62 (I): C 175.867 175.867 174.916 0.951 RESID 62 (I): CA 60.436 60.436 59.900 0.536 RESID 62 (I): CB 38.319 38.319 37.941 0.378 RESID 62 (I): H 8.773 8.773 8.724 0.049 RESID 63 (W): N 131.233 131.233 129.210 2.023 RESID 63 (W): HA 4.562 4.562 4.882 -0.320 RESID 63 (W): C 174.859 174.859 174.595 0.264 RESID 63 (W): CA 55.542 55.542 55.328 0.214 RESID 63 (W): CB 28.659 28.659 29.192 -0.532 RESID 63 (W): H 8.506 8.506 8.280 0.226 RESID 64 (P): HA 4.549 4.549 4.514 0.035 RESID 64 (P): C 176.966 176.966 175.601 1.365 RESID 64 (P): CA 63.131 63.131 63.571 -0.440 RESID 64 (P): CB 32.025 32.025 31.754 0.271 RESID 65 (L): N 121.886 121.886 126.040 -4.154 RESID 65 (L): HA 4.333 4.333 4.660 -0.327 RESID 65 (L): C 177.243 177.243 175.316 1.927 RESID 65 (L): CA 55.492 55.492 53.762 1.730 RESID 65 (L): CB 42.370 42.370 46.172 -3.802 RESID 65 (L): H 8.426 8.426 8.002 0.424 RESID 66 (D): N 120.509 120.509 122.425 -1.916 RESID 66 (D): HA 4.578 4.578 4.686 -0.108 RESID 66 (D): C 176.402 176.402 176.155 0.247 RESID 66 (D): CA 54.249 54.249 54.853 -0.605 RESID 66 (D): CB 41.156 41.156 40.777 0.379 RESID 66 (D): H 8.348 8.348 8.621 -0.273 RESID 67 (K): N 121.925 121.925 125.634 -3.709 RESID 67 (K): HA 4.278 4.278 4.418 -0.140 RESID 67 (K): C 177.158 177.158 176.567 0.591 RESID 67 (K): CA 56.599 56.599 55.491 1.108 RESID 67 (K): CB 32.753 32.753 32.584 0.169 RESID 67 (K): H 8.327 8.327 8.466 -0.139 RESID 68 (G): N 109.417 109.417 108.263 1.154 RESID 68 (G): C 174.413 174.413 173.654 0.759 RESID 68 (G): CA 45.623 45.623 44.669 0.954 RESID 68 (G): H 8.558 8.558 7.914 0.644 RESID 69 (L): N 120.937 120.937 121.572 -0.635 RESID 69 (L): HA 4.255 4.255 4.442 -0.187 RESID 69 (L): C 177.559 177.559 177.629 -0.070 RESID 69 (L): CA 55.326 55.326 54.789 0.537 RESID 69 (L): CB 42.169 42.169 43.115 -0.947 RESID 69 (L): H 7.972 7.972 9.056 -1.084 RESID 70 (E): N 120.764 120.764 120.906 -0.142 RESID 70 (E): HA 4.126 4.126 4.388 -0.262 RESID 70 (E): C 176.435 176.435 175.797 0.638 RESID 70 (E): CA 57.150 57.150 55.919 1.231 RESID 70 (E): CB 29.859 29.859 29.073 0.786 RESID 70 (E): H 8.443 8.443 8.573 -0.130 RESID 71 (H): N 119.554 119.554 126.196 -6.642 RESID 71 (H): HA 4.598 4.598 4.739 -0.141 RESID 71 (H): C 174.001 174.001 175.177 -1.176 RESID 71 (H): CA 56.078 56.078 56.040 0.038 RESID 71 (H): CB 30.551 30.551 29.776 0.775 RESID 71 (H): H 8.223 8.223 8.311 -0.088 RESID 72 (H): N 125.509 125.509 125.005 0.504 RESID 72 (H): HA 4.414 4.414 4.612 -0.198 RESID 72 (H): C 179.225 179.225 175.782 3.443 RESID 72 (H): CA 57.363 57.363 57.812 -0.450 RESID 72 (H): CB 30.450 30.450 31.009 -0.559 RESID 72 (H): H 8.101 8.101 8.768 -0.667 RESID 73 (H): HA 4.544 4.544 4.476 0.068 RESID 73 (H): CA 56.078 56.078 57.755 -1.677 RESID 73 (H): CB 30.551 30.551 30.314 0.237 RESID 74 (H): N 120.202 120.202 118.017 2.185 RESID 74 (H): HA 4.202 4.202 4.618 -0.416 RESID 74 (H): CA 56.035 56.035 54.392 1.643 RESID 74 (H): CB 30.232 30.232 28.981 1.251 RESID 74 (H): H 8.189 8.189 8.287 -0.098 RESID 75 (H): N 120.367 120.367 123.688 -3.321 RESID 75 (H): HA 4.423 4.423 4.573 -0.150 RESID 75 (H): CA 55.515 55.515 57.516 -2.001 RESID 75 (H): CB 33.268 33.268 30.522 2.746 RESID 75 (H): H 8.258 8.258 8.212 0.046 N HA C CA CB H RESID 3 (M): -2.688 -0.154 2.217 -0.854 -0.038 0.637 RESID 4 (E): 1.580 -0.436 0.473 0.994 -0.320 0.180 RESID 5 (P): ----- -0.130 -0.307 1.092 -0.223 ----- RESID 6 (C): -4.117 0.163 -0.094 -0.625 -1.116 -0.139 RESID 7 (L): 7.950 0.369 2.274 -0.275 2.823 0.257 RESID 8 (T): 3.311 -0.386 -0.984 0.670 0.024 0.532 RESID 9 (G): -1.963 ----- -0.275 0.110 ----- 0.647 RESID 10 (T): -3.304 -0.084 -0.051 0.336 0.617 0.343 RESID 11 (K): 0.004 -0.303 0.663 1.619 -0.741 0.186 RESID 12 (V): -1.546 0.056 0.282 -0.120 -0.325 -0.409 RESID 13 (K): -1.409 -0.064 -0.428 -0.226 0.794 -0.107 RESID 14 (V): -1.229 -0.133 1.264 0.290 1.001 -0.064 RESID 15 (K): -2.241 -0.180 1.099 1.721 0.245 -0.057 RESID 16 (Y): 0.342 -0.076 1.484 1.629 0.250 0.981 RESID 17 (G): 2.851 ----- 1.282 -1.219 ----- 0.649 RESID 18 (R): -2.018 -0.126 -1.108 1.210 2.726 -0.574 RESID 19 (G): -6.083 ----- 1.701 -0.880 ----- -0.023 RESID 20 (K): ----- -0.037 0.986 1.228 -0.461 -1.621 RESID 21 (T): -11.103 0.032 1.709 -1.959 0.613 -0.131 RESID 22 (Q): -2.288 -0.424 1.022 2.257 -0.693 -0.464 RESID 23 (K): 2.539 0.092 -0.115 1.506 1.044 0.551 RESID 24 (I): -0.736 0.050 0.007 0.461 0.943 -0.121 RESID 25 (Y): -1.595 0.816 0.847 0.514 1.426 -0.044 RESID 26 (E): 1.281 -0.653 0.019 1.628 -0.122 -0.008 RESID 27 (A): -2.750 -0.360 -0.379 1.055 1.599 -0.462 RESID 28 (S): -2.358 -0.146 0.340 0.146 1.045 -0.200 RESID 29 (I): -3.063 0.038 0.508 1.068 1.273 -0.053 RESID 30 (K): -0.090 0.133 0.436 0.848 -0.115 0.645 RESID 31 (S): -0.749 -0.017 0.140 -0.039 -2.083 -0.078 RESID 32 (T): -2.376 0.604 0.154 -0.735 0.551 -0.197 RESID 33 (E): 1.122 -0.194 -0.801 0.604 -1.218 -0.176 RESID 34 (I): 0.665 -0.298 0.179 0.154 -1.589 0.070 RESID 35 (D): 0.709 -0.087 0.131 -0.384 -1.066 -0.221 RESID 36 (D): 0.811 -0.040 -0.024 0.124 -0.921 0.075 RESID 37 (G): -0.140 ----- -0.494 0.327 ----- -0.338 RESID 38 (E): 1.102 -0.059 -0.566 -0.203 0.145 -0.312 RESID 39 (V): -0.273 -0.813 0.259 2.495 -0.778 -0.270 RESID 40 (L): -2.752 -0.406 -0.360 0.637 4.047 -0.325 RESID 41 (Y): -2.758 0.030 -0.714 -0.102 -0.416 -0.418 RESID 42 (L): 4.775 -0.514 0.775 0.244 -2.962 -0.637 RESID 43 (V): 1.712 -0.084 -0.408 -0.446 -1.287 -0.203 RESID 44 (H): -0.347 ----- 0.524 0.245 -1.488 -0.346 RESID 45 (Y): 3.342 -0.933 -1.629 1.608 0.952 -0.040 RESID 46 (Y): -2.319 -0.081 ----- -0.735 0.767 -0.481 RESID 47 (G): ----- ----- ----- 0.499 ----- ----- RESID 48 (W): 0.422 ----- ----- -1.814 -0.977 0.405 RESID 50 (V): ----- 0.116 ----- -0.602 -0.236 ----- RESID 51 (R): ----- 0.010 -0.819 -0.988 -0.063 ----- RESID 52 (Y): 1.289 0.144 ----- -0.377 -0.553 0.232 RESID 53 (D): 3.835 0.547 ----- -0.153 -0.314 -0.233 RESID 54 (E): -2.916 0.046 -0.774 0.692 0.828 -0.616 RESID 55 (W): 1.712 -0.469 0.308 -0.140 -1.196 0.275 RESID 56 (V): 2.767 0.034 0.721 0.148 0.757 0.819 RESID 57 (K): 0.274 -0.667 -0.180 1.484 -0.614 -0.032 RESID 58 (A): -3.462 0.188 0.413 -0.196 0.854 0.342 RESID 59 (D): -2.126 0.121 0.659 -0.494 -1.019 -0.620 RESID 60 (R): 2.631 -0.092 -0.908 1.961 1.262 0.307 RESID 61 (I): -1.525 -0.425 -0.126 0.256 -1.814 -0.103 RESID 62 (I): 2.208 -0.129 0.951 0.536 0.378 0.049 RESID 63 (W): 2.023 -0.320 0.264 0.214 -0.532 0.226 RESID 64 (P): ----- 0.035 1.365 -0.440 0.271 ----- RESID 65 (L): -4.154 -0.327 1.927 1.730 -3.802 0.424 RESID 66 (D): -1.916 -0.108 0.247 -0.605 0.379 -0.273 RESID 67 (K): -3.709 -0.140 0.591 1.108 0.169 -0.139 RESID 68 (G): 1.154 ----- 0.759 0.954 ----- 0.644 RESID 69 (L): -0.635 -0.187 -0.070 0.537 -0.947 -1.084 RESID 70 (E): -0.142 -0.262 0.638 1.231 0.786 -0.130 RESID 71 (H): -6.642 -0.141 -1.176 0.038 0.775 -0.088 RESID 72 (H): 0.504 -0.198 3.443 -0.450 -0.559 -0.667 RESID 73 (H): ----- 0.068 ----- -1.677 0.237 ----- RESID 74 (H): 2.185 -0.416 ----- 1.643 1.251 -0.098 RESID 75 (H): -3.321 -0.150 ----- -2.001 2.746 0.046 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 66 Average Difference: 0.626 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 76 Average Difference: 0.074 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 64 Average Difference: -0.322 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 73 Average Difference: -0.286 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 67 Average Difference: -0.058 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 67 Average Difference: 0.050 +/- 0.443 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 118.987 2.552 RESID 2 (D): HA 4.555 4.555 4.877 -0.322 RESID 2 (D): C 176.030 176.030 176.137 -0.107 RESID 2 (D): CA 54.553 54.553 53.410 1.143 RESID 2 (D): CB 41.304 41.304 41.991 -0.687 RESID 2 (D): H 8.515 8.515 8.270 0.245 RESID 3 (M): N 120.469 120.469 117.130 3.339 RESID 3 (M): HA 4.472 4.472 4.442 0.030 RESID 3 (M): C 176.040 176.040 175.782 0.258 RESID 3 (M): CA 55.373 55.373 56.547 -1.174 RESID 3 (M): CB 33.196 33.196 32.975 0.221 RESID 3 (M): H 8.340 8.340 8.286 0.054 RESID 4 (E): N 123.512 123.512 126.248 -2.736 RESID 4 (E): HA 4.538 4.538 4.663 -0.125 RESID 4 (E): C 174.592 174.592 175.215 -0.623 RESID 4 (E): CA 54.554 54.554 53.560 0.994 RESID 4 (E): CB 29.646 29.646 30.402 -0.756 RESID 4 (E): H 8.424 8.424 8.365 0.059 RESID 5 (P): HA 4.402 4.402 4.384 0.018 RESID 5 (P): C 176.669 176.669 175.860 0.809 RESID 5 (P): CA 63.491 63.491 63.362 0.129 RESID 5 (P): CB 32.002 32.002 31.111 0.890 RESID 6 (C): N 119.970 119.970 122.482 -2.512 RESID 6 (C): HA 4.522 4.522 4.767 -0.245 RESID 6 (C): C 175.020 175.020 175.020 0.000 RESID 6 (C): CA 58.662 58.662 57.648 1.014 RESID 6 (C): CB 27.638 27.638 30.258 -2.619 RESID 6 (C): H 8.539 8.539 8.261 0.278 RESID 7 (L): N 125.146 125.146 122.451 2.695 RESID 7 (L): HA 4.433 4.433 4.605 -0.172 RESID 7 (L): C 178.244 178.244 176.532 1.712 RESID 7 (L): CA 55.361 55.361 54.237 1.123 RESID 7 (L): CB 42.687 42.687 40.778 1.909 RESID 7 (L): H 8.649 8.649 9.019 -0.370 RESID 8 (T): N 116.760 116.760 114.935 1.825 RESID 8 (T): HA 3.966 3.966 4.137 -0.171 RESID 8 (T): C 175.108 175.108 176.077 -0.969 RESID 8 (T): CA 64.244 64.244 64.118 0.126 RESID 8 (T): CB 69.071 69.071 68.853 0.218 RESID 8 (T): H 8.124 8.124 7.613 0.511 RESID 9 (G): N 113.810 113.810 115.226 -1.416 RESID 9 (G): C 174.510 174.510 174.589 -0.079 RESID 9 (G): CA 45.012 45.012 44.954 0.058 RESID 9 (G): H 9.095 9.095 8.743 0.352 RESID 10 (T): N 116.938 116.938 120.304 -3.366 RESID 10 (T): HA 4.179 4.179 4.381 -0.202 RESID 10 (T): C 173.450 173.450 173.199 0.251 RESID 10 (T): CA 64.192 64.192 62.962 1.230 RESID 10 (T): CB 70.093 70.093 69.658 0.435 RESID 10 (T): H 8.002 8.002 7.589 0.413 RESID 11 (K): N 127.263 127.263 127.140 0.123 RESID 11 (K): HA 4.826 4.826 4.972 -0.146 RESID 11 (K): C 176.157 176.157 175.322 0.835 RESID 11 (K): CA 56.741 56.741 54.857 1.884 RESID 11 (K): CB 32.555 32.555 32.712 -0.157 RESID 11 (K): H 8.514 8.514 8.461 0.053 RESID 12 (V): N 116.892 116.892 118.563 -1.671 RESID 12 (V): HA 4.590 4.590 4.460 0.130 RESID 12 (V): C 174.476 174.476 174.240 0.236 RESID 12 (V): CA 59.212 59.212 58.962 0.249 RESID 12 (V): CB 35.544 35.544 35.458 0.086 RESID 12 (V): H 8.738 8.738 9.040 -0.302 RESID 13 (K): N 118.427 118.427 119.713 -1.286 RESID 13 (K): HA 5.123 5.123 5.242 -0.119 RESID 13 (K): C 174.853 174.853 175.625 -0.772 RESID 13 (K): CA 54.983 54.983 55.163 -0.180 RESID 13 (K): CB 35.787 35.787 34.954 0.833 RESID 13 (K): H 7.677 7.677 7.715 -0.038 RESID 14 (V): N 120.913 120.913 123.590 -2.677 RESID 14 (V): HA 4.826 4.826 4.746 0.080 RESID 14 (V): C 175.645 175.645 174.460 1.185 RESID 14 (V): CA 60.391 60.391 60.857 -0.466 RESID 14 (V): CB 36.027 36.027 34.902 1.125 RESID 14 (V): H 9.178 9.178 9.298 -0.120 RESID 15 (K): N 125.862 125.862 127.495 -1.633 RESID 15 (K): HA 4.582 4.582 4.575 0.007 RESID 15 (K): C 175.430 175.430 174.481 0.949 RESID 15 (K): CA 56.691 56.691 55.213 1.478 RESID 15 (K): CB 33.764 33.764 33.933 -0.169 RESID 15 (K): H 9.010 9.010 8.975 0.035 RESID 16 (Y): N 127.499 127.499 128.433 -0.934 RESID 16 (Y): HA 4.638 4.638 4.664 -0.026 RESID 16 (Y): C 175.096 175.096 173.874 1.222 RESID 16 (Y): CA 58.348 58.348 56.425 1.923 RESID 16 (Y): CB 42.493 42.493 40.690 1.803 RESID 16 (Y): H 9.305 9.305 8.904 0.401 RESID 17 (G): N 115.501 115.501 115.200 0.301 RESID 17 (G): C 173.380 173.380 172.042 1.338 RESID 17 (G): CA 44.216 44.216 44.349 -0.133 RESID 17 (G): H 8.383 8.383 8.404 -0.021 RESID 18 (R): N 117.847 117.847 127.001 -9.154 RESID 18 (R): HA 4.605 4.605 4.666 -0.061 RESID 18 (R): C 175.941 175.941 176.549 -0.608 RESID 18 (R): CA 55.340 55.340 55.085 0.255 RESID 18 (R): CB 33.186 33.186 31.948 1.238 RESID 18 (R): H 8.305 8.305 8.815 -0.510 RESID 19 (G): N 110.572 110.572 116.613 -6.041 RESID 19 (G): C 176.227 176.227 174.965 1.262 RESID 19 (G): CA 45.890 45.890 47.156 -1.266 RESID 19 (G): H 8.857 8.857 8.736 0.121 RESID 20 (K): HA 4.184 4.184 4.418 -0.234 RESID 20 (K): C 177.694 177.694 177.064 0.630 RESID 20 (K): CA 58.379 58.379 56.577 1.802 RESID 20 (K): CB 32.493 32.493 33.497 -1.004 RESID 20 (K): H 6.723 6.723 8.479 -1.756 RESID 21 (T): N 108.329 108.329 118.493 -10.164 RESID 21 (T): HA 4.437 4.437 4.415 0.022 RESID 21 (T): C 173.999 173.999 172.816 1.183 RESID 21 (T): CA 60.895 60.895 62.222 -1.327 RESID 21 (T): CB 68.907 68.907 67.857 1.050 RESID 21 (T): H 7.839 7.839 7.946 -0.107 RESID 22 (Q): N 123.126 123.126 129.529 -6.403 RESID 22 (Q): HA 4.430 4.430 5.626 -1.196 RESID 22 (Q): C 175.190 175.190 174.613 0.577 RESID 22 (Q): CA 56.795 56.795 54.267 2.529 RESID 22 (Q): CB 31.031 31.031 31.217 -0.186 RESID 22 (Q): H 7.503 7.503 7.954 -0.451 RESID 23 (K): N 126.763 126.763 125.446 1.317 RESID 23 (K): HA 4.537 4.537 4.617 -0.080 RESID 23 (K): C 174.087 174.087 174.107 -0.020 RESID 23 (K): CA 54.444 54.444 54.722 -0.278 RESID 23 (K): CB 36.495 36.495 35.069 1.426 RESID 23 (K): H 8.937 8.937 9.112 -0.175 RESID 24 (I): N 120.287 120.287 124.072 -3.785 RESID 24 (I): HA 4.750 4.750 5.175 -0.425 RESID 24 (I): C 175.772 175.772 176.003 -0.231 RESID 24 (I): CA 59.920 59.920 59.569 0.351 RESID 24 (I): CB 39.254 39.254 39.236 0.018 RESID 24 (I): H 7.980 7.980 8.391 -0.411 RESID 25 (Y): N 126.020 126.020 125.552 0.468 RESID 25 (Y): HA 5.071 5.071 5.069 0.002 RESID 25 (Y): C 175.859 175.859 173.749 2.110 RESID 25 (Y): CA 55.860 55.860 54.361 1.499 RESID 25 (Y): CB 42.467 42.467 40.037 2.430 RESID 25 (Y): H 8.885 8.885 9.083 -0.198 RESID 26 (E): N 121.186 121.186 120.693 0.493 RESID 26 (E): HA 4.642 4.642 5.426 -0.784 RESID 26 (E): C 176.001 176.001 175.519 0.482 RESID 26 (E): CA 57.128 57.128 55.186 1.942 RESID 26 (E): CB 30.723 30.723 31.089 -0.366 RESID 26 (E): H 8.915 8.915 8.862 0.053 RESID 27 (A): N 125.281 125.281 128.455 -3.174 RESID 27 (A): HA 4.970 4.970 4.575 0.395 RESID 27 (A): C 175.178 175.178 175.149 0.029 RESID 27 (A): CA 51.315 51.315 50.088 1.227 RESID 27 (A): CB 24.655 24.655 22.572 2.083 RESID 27 (A): H 8.834 8.834 9.027 -0.193 RESID 28 (S): N 112.133 112.133 115.340 -3.207 RESID 28 (S): HA 5.328 5.328 5.288 0.040 RESID 28 (S): C 174.404 174.404 174.134 0.270 RESID 28 (S): CA 56.133 56.133 56.018 0.115 RESID 28 (S): CB 66.075 66.075 64.251 1.824 RESID 28 (S): H 8.529 8.529 8.629 -0.100 RESID 29 (I): N 122.044 122.044 125.537 -3.493 RESID 29 (I): HA 4.142 4.142 3.978 0.164 RESID 29 (I): C 176.473 176.473 175.828 0.645 RESID 29 (I): CA 61.561 61.561 60.791 0.770 RESID 29 (I): CB 38.024 38.024 36.527 1.497 RESID 29 (I): H 8.431 8.431 9.015 -0.584 RESID 30 (K): N 128.795 128.795 127.729 1.066 RESID 30 (K): HA 4.410 4.410 4.424 -0.014 RESID 30 (K): C 176.559 176.559 176.160 0.399 RESID 30 (K): CA 57.009 57.009 56.277 0.732 RESID 30 (K): CB 33.881 33.881 35.140 -1.259 RESID 30 (K): H 9.687 9.687 8.837 0.850 RESID 31 (S): N 111.044 111.044 113.763 -2.719 RESID 31 (S): HA 4.671 4.671 4.839 -0.168 RESID 31 (S): C 172.457 172.457 173.103 -0.646 RESID 31 (S): CA 57.353 57.353 57.579 -0.226 RESID 31 (S): CB 64.824 64.824 66.871 -2.047 RESID 31 (S): H 7.537 7.537 7.654 -0.117 RESID 32 (T): N 113.911 113.911 115.559 -1.648 RESID 32 (T): HA 5.564 5.564 5.062 0.502 RESID 32 (T): C 173.003 173.003 173.064 -0.061 RESID 32 (T): CA 60.589 60.589 61.452 -0.863 RESID 32 (T): CB 72.217 72.217 72.448 -0.231 RESID 32 (T): H 8.237 8.237 8.359 -0.122 RESID 33 (E): N 123.514 123.514 120.670 2.844 RESID 33 (E): HA 4.628 4.628 4.729 -0.101 RESID 33 (E): C 173.487 173.487 173.933 -0.446 RESID 33 (E): CA 55.456 55.456 54.795 0.661 RESID 33 (E): CB 34.099 34.099 33.198 0.901 RESID 33 (E): H 8.970 8.970 9.219 -0.249 RESID 34 (I): N 122.095 122.095 121.966 0.129 RESID 34 (I): HA 4.735 4.735 4.981 -0.246 RESID 34 (I): C 175.620 175.620 174.941 0.679 RESID 34 (I): CA 60.047 60.047 60.225 -0.178 RESID 34 (I): CB 38.657 38.657 39.175 -0.518 RESID 34 (I): H 8.505 8.505 8.582 -0.077 RESID 35 (D): N 127.840 127.840 127.980 -0.140 RESID 35 (D): HA 4.773 4.773 4.799 -0.026 RESID 35 (D): C 175.804 175.804 175.773 0.031 RESID 35 (D): CA 53.235 53.235 53.386 -0.151 RESID 35 (D): CB 43.419 43.419 44.466 -1.047 RESID 35 (D): H 8.948 8.948 8.974 -0.026 RESID 36 (D): N 127.315 127.315 124.494 2.821 RESID 36 (D): HA 4.263 4.263 4.360 -0.097 RESID 36 (D): C 175.993 175.993 176.287 -0.294 RESID 36 (D): CA 55.120 55.120 54.582 0.538 RESID 36 (D): CB 39.659 39.659 40.684 -1.025 RESID 36 (D): H 9.065 9.065 8.766 0.299 RESID 37 (G): N 103.112 103.112 103.720 -0.608 RESID 37 (G): C 173.541 173.541 173.691 -0.150 RESID 37 (G): CA 45.471 45.471 45.212 0.259 RESID 37 (G): H 8.045 8.045 8.329 -0.284 RESID 38 (E): N 121.172 121.172 119.495 1.677 RESID 38 (E): HA 4.651 4.651 4.708 -0.057 RESID 38 (E): C 174.246 174.246 175.015 -0.769 RESID 38 (E): CA 54.719 54.719 54.442 0.277 RESID 38 (E): CB 32.205 32.205 32.109 0.096 RESID 38 (E): H 7.769 7.769 7.834 -0.065 RESID 39 (V): N 123.983 123.983 122.302 1.681 RESID 39 (V): HA 4.210 4.210 4.788 -0.578 RESID 39 (V): C 174.546 174.546 175.224 -0.678 RESID 39 (V): CA 63.041 63.041 61.879 1.163 RESID 39 (V): CB 32.269 32.269 32.113 0.156 RESID 39 (V): H 8.455 8.455 8.743 -0.288 RESID 40 (L): N 127.105 127.105 127.129 -0.024 RESID 40 (L): HA 5.092 5.092 4.991 0.101 RESID 40 (L): C 175.819 175.819 175.666 0.153 RESID 40 (L): CA 53.253 53.253 53.835 -0.582 RESID 40 (L): CB 46.490 46.490 43.775 2.716 RESID 40 (L): H 8.947 8.947 9.027 -0.080 RESID 41 (Y): N 119.021 119.021 121.261 -2.240 RESID 41 (Y): HA 5.107 5.107 4.966 0.141 RESID 41 (Y): C 173.968 173.968 174.389 -0.421 RESID 41 (Y): CA 56.856 56.856 56.941 -0.085 RESID 41 (Y): CB 41.142 41.142 41.570 -0.428 RESID 41 (Y): H 9.337 9.337 9.530 -0.193 RESID 42 (L): N 128.770 128.770 125.258 3.512 RESID 42 (L): HA 3.973 3.973 4.752 -0.779 RESID 42 (L): C 175.491 175.491 174.688 0.803 RESID 42 (L): CA 53.367 53.367 52.426 0.941 RESID 42 (L): CB 39.696 39.696 42.557 -2.861 RESID 42 (L): H 8.304 8.304 8.783 -0.479 RESID 43 (V): N 121.269 121.269 122.088 -0.819 RESID 43 (V): HA 4.980 4.980 4.912 0.068 RESID 43 (V): C 173.257 173.257 173.367 -0.110 RESID 43 (V): CA 58.311 58.311 58.995 -0.684 RESID 43 (V): CB 34.054 34.054 35.106 -1.052 RESID 43 (V): H 8.847 8.847 8.896 -0.049 RESID 44 (H): N 118.126 118.126 115.931 2.195 RESID 44 (H): C 174.272 174.272 172.935 1.337 RESID 44 (H): CA 53.319 53.319 53.144 0.175 RESID 44 (H): CB 31.016 31.016 32.789 -1.773 RESID 44 (H): H 8.286 8.286 8.403 -0.117 RESID 45 (Y): N 127.711 127.711 120.594 7.117 RESID 45 (Y): HA 4.099 4.099 4.394 -0.295 RESID 45 (Y): C 175.343 175.343 175.085 0.258 RESID 45 (Y): CA 58.240 58.240 56.562 1.677 RESID 45 (Y): CB 37.500 37.500 37.607 -0.107 RESID 45 (Y): H 8.013 8.013 8.552 -0.539 RESID 46 (Y): N 121.373 121.373 122.102 -0.729 RESID 46 (Y): HA 4.214 4.214 4.075 0.139 RESID 46 (Y): CA 58.945 58.945 59.027 -0.082 RESID 46 (Y): CB 38.400 38.400 36.534 1.866 RESID 46 (Y): H 7.842 7.842 7.965 -0.123 RESID 47 (G): CA 45.147 45.147 44.221 0.926 RESID 48 (W): N 121.413 121.413 123.698 -2.285 RESID 48 (W): CA 55.966 55.966 56.338 -0.372 RESID 48 (W): CB 30.399 30.399 29.943 0.456 RESID 48 (W): H 8.105 8.105 8.313 -0.208 RESID 50 (V): HA 4.174 4.174 4.087 0.087 RESID 50 (V): CA 62.883 62.883 64.774 -1.891 RESID 50 (V): CB 32.224 32.224 32.330 -0.106 RESID 51 (R): HA 4.118 4.118 4.405 -0.287 RESID 51 (R): C 176.010 176.010 176.660 -0.650 RESID 51 (R): CA 57.004 57.004 56.855 0.149 RESID 51 (R): CB 29.934 29.934 31.151 -1.217 RESID 52 (Y): N 119.263 119.263 118.914 0.349 RESID 52 (Y): HA 4.636 4.636 4.538 0.098 RESID 52 (Y): CA 58.000 58.000 57.678 0.322 RESID 52 (Y): CB 38.804 38.804 38.337 0.467 RESID 52 (Y): H 7.860 7.860 8.101 -0.241 RESID 53 (D): N 122.103 122.103 119.968 2.135 RESID 53 (D): HA 4.977 4.977 4.475 0.502 RESID 53 (D): CA 55.272 55.272 55.136 0.136 RESID 53 (D): CB 40.304 40.304 41.245 -0.941 RESID 53 (D): H 8.014 8.014 7.745 0.269 RESID 54 (E): N 119.733 119.733 127.525 -7.792 RESID 54 (E): HA 4.773 4.773 4.704 0.069 RESID 54 (E): C 174.099 174.099 174.910 -0.811 RESID 54 (E): CA 54.878 54.878 54.078 0.800 RESID 54 (E): CB 34.131 34.131 33.791 0.340 RESID 54 (E): H 8.018 8.018 8.796 -0.778 RESID 55 (W): N 124.675 124.675 123.750 0.925 RESID 55 (W): HA 5.244 5.244 5.749 -0.505 RESID 55 (W): C 177.088 177.088 176.265 0.823 RESID 55 (W): CA 56.389 56.389 56.007 0.382 RESID 55 (W): CB 29.413 29.413 30.862 -1.449 RESID 55 (W): H 8.760 8.760 8.589 0.171 RESID 56 (V): N 119.873 119.873 118.862 1.011 RESID 56 (V): HA 4.924 4.924 4.831 0.093 RESID 56 (V): C 174.866 174.866 174.430 0.436 RESID 56 (V): CA 58.968 58.968 59.098 -0.130 RESID 56 (V): CB 35.861 35.861 36.084 -0.223 RESID 56 (V): H 10.006 10.006 9.204 0.802 RESID 57 (K): N 120.466 120.466 124.046 -3.580 RESID 57 (K): HA 4.865 4.865 4.967 -0.102 RESID 57 (K): C 178.120 178.120 178.049 0.071 RESID 57 (K): CA 56.441 56.441 55.671 0.770 RESID 57 (K): CB 34.184 34.184 34.160 0.024 RESID 57 (K): H 8.361 8.361 8.561 -0.200 RESID 58 (A): N 120.318 120.318 124.971 -4.653 RESID 58 (A): HA 4.154 4.154 4.124 0.030 RESID 58 (A): C 179.508 179.508 179.189 0.319 RESID 58 (A): CA 55.689 55.689 55.680 0.009 RESID 58 (A): CB 19.474 19.474 18.840 0.634 RESID 58 (A): H 9.064 9.064 8.601 0.463 RESID 59 (D): N 113.824 113.824 115.597 -1.773 RESID 59 (D): HA 4.537 4.537 4.403 0.134 RESID 59 (D): C 177.499 177.499 177.031 0.468 RESID 59 (D): CA 55.653 55.653 55.980 -0.327 RESID 59 (D): CB 39.734 39.734 40.249 -0.515 RESID 59 (D): H 8.256 8.256 8.718 -0.462 RESID 60 (R): N 118.041 118.041 117.364 0.677 RESID 60 (R): HA 4.291 4.291 4.417 -0.126 RESID 60 (R): C 174.918 174.918 175.281 -0.363 RESID 60 (R): CA 56.144 56.144 55.889 0.255 RESID 60 (R): CB 31.009 31.009 30.850 0.159 RESID 60 (R): H 7.931 7.931 7.714 0.217 RESID 61 (I): N 118.787 118.787 119.798 -1.011 RESID 61 (I): HA 4.117 4.117 4.522 -0.405 RESID 61 (I): C 175.243 175.243 175.449 -0.206 RESID 61 (I): CA 60.413 60.413 59.961 0.452 RESID 61 (I): CB 38.428 38.428 40.048 -1.620 RESID 61 (I): H 7.463 7.463 7.393 0.070 RESID 62 (I): N 127.975 127.975 124.957 3.018 RESID 62 (I): HA 4.156 4.156 4.365 -0.209 RESID 62 (I): C 175.867 175.867 174.884 0.983 RESID 62 (I): CA 60.436 60.436 59.815 0.621 RESID 62 (I): CB 38.319 38.319 38.836 -0.517 RESID 62 (I): H 8.773 8.773 8.825 -0.052 RESID 63 (W): N 131.233 131.233 130.021 1.212 RESID 63 (W): HA 4.562 4.562 4.855 -0.293 RESID 63 (W): C 174.859 174.859 174.411 0.448 RESID 63 (W): CA 55.542 55.542 55.121 0.421 RESID 63 (W): CB 28.659 28.659 29.286 -0.627 RESID 63 (W): H 8.506 8.506 8.422 0.084 RESID 64 (P): HA 4.549 4.549 4.418 0.131 RESID 64 (P): C 176.966 176.966 175.645 1.321 RESID 64 (P): CA 63.131 63.131 63.498 -0.367 RESID 64 (P): CB 32.025 32.025 32.038 -0.013 RESID 65 (L): N 121.886 121.886 126.262 -4.376 RESID 65 (L): HA 4.333 4.333 4.358 -0.025 RESID 65 (L): C 177.243 177.243 175.715 1.528 RESID 65 (L): CA 55.492 55.492 54.820 0.672 RESID 65 (L): CB 42.370 42.370 43.163 -0.792 RESID 65 (L): H 8.426 8.426 7.760 0.666 RESID 66 (D): N 120.509 120.509 120.311 0.198 RESID 66 (D): HA 4.578 4.578 4.401 0.177 RESID 66 (D): C 176.402 176.402 175.385 1.017 RESID 66 (D): CA 54.249 54.249 54.919 -0.670 RESID 66 (D): CB 41.156 41.156 40.692 0.464 RESID 66 (D): H 8.348 8.348 8.495 -0.147 RESID 67 (K): N 121.925 121.925 118.876 3.049 RESID 67 (K): HA 4.278 4.278 4.294 -0.016 RESID 67 (K): C 177.158 177.158 177.427 -0.269 RESID 67 (K): CA 56.599 56.599 56.312 0.287 RESID 67 (K): CB 32.753 32.753 32.900 -0.147 RESID 67 (K): H 8.327 8.327 8.014 0.313 RESID 68 (G): N 109.417 109.417 107.527 1.890 RESID 68 (G): C 174.413 174.413 173.450 0.963 RESID 68 (G): CA 45.623 45.623 45.368 0.255 RESID 68 (G): H 8.558 8.558 8.594 -0.036 RESID 69 (L): N 120.937 120.937 123.559 -2.622 RESID 69 (L): HA 4.255 4.255 4.706 -0.451 RESID 69 (L): C 177.559 177.559 176.370 1.189 RESID 69 (L): CA 55.326 55.326 53.940 1.387 RESID 69 (L): CB 42.169 42.169 42.059 0.110 RESID 69 (L): H 7.972 7.972 8.072 -0.100 RESID 70 (E): N 120.764 120.764 123.983 -3.219 RESID 70 (E): HA 4.126 4.126 4.365 -0.239 RESID 70 (E): C 176.435 176.435 176.654 -0.219 RESID 70 (E): CA 57.150 57.150 56.084 1.067 RESID 70 (E): CB 29.859 29.859 30.733 -0.875 RESID 70 (E): H 8.443 8.443 8.723 -0.280 RESID 71 (H): N 119.554 119.554 124.082 -4.528 RESID 71 (H): HA 4.598 4.598 4.797 -0.199 RESID 71 (H): C 174.001 174.001 174.371 -0.370 RESID 71 (H): CA 56.078 56.078 55.277 0.801 RESID 71 (H): CB 30.551 30.551 28.351 2.200 RESID 71 (H): H 8.223 8.223 9.060 -0.837 RESID 72 (H): N 125.509 125.509 121.516 3.993 RESID 72 (H): HA 4.414 4.414 4.329 0.085 RESID 72 (H): C 179.225 179.225 174.909 4.316 RESID 72 (H): CA 57.363 57.363 57.633 -0.270 RESID 72 (H): CB 30.450 30.450 30.821 -0.371 RESID 72 (H): H 8.101 8.101 7.866 0.235 RESID 73 (H): HA 4.544 4.544 4.594 -0.050 RESID 73 (H): CA 56.078 56.078 54.596 1.482 RESID 73 (H): CB 30.551 30.551 31.233 -0.682 RESID 74 (H): N 120.202 120.202 123.679 -3.477 RESID 74 (H): HA 4.202 4.202 4.540 -0.338 RESID 74 (H): CA 56.035 56.035 56.308 -0.273 RESID 74 (H): CB 30.232 30.232 28.778 1.454 RESID 74 (H): H 8.189 8.189 8.505 -0.316 RESID 75 (H): N 120.367 120.367 124.018 -3.651 RESID 75 (H): HA 4.423 4.423 4.543 -0.120 RESID 75 (H): CA 55.515 55.515 56.960 -1.445 RESID 75 (H): CB 33.268 33.268 30.694 2.574 RESID 75 (H): H 8.258 8.258 8.895 -0.637 N HA C CA CB H RESID 3 (M): 3.339 0.030 0.258 -1.174 0.221 0.054 RESID 4 (E): -2.736 -0.125 -0.623 0.994 -0.756 0.059 RESID 5 (P): ----- 0.018 0.809 0.129 0.890 ----- RESID 6 (C): -2.512 -0.245 0.000 1.014 -2.619 0.278 RESID 7 (L): 2.695 -0.172 1.712 1.123 1.909 -0.370 RESID 8 (T): 1.825 -0.171 -0.969 0.126 0.218 0.511 RESID 9 (G): -1.416 ----- -0.079 0.058 ----- 0.352 RESID 10 (T): -3.366 -0.202 0.251 1.230 0.435 0.413 RESID 11 (K): 0.123 -0.146 0.835 1.884 -0.157 0.053 RESID 12 (V): -1.671 0.130 0.236 0.249 0.086 -0.302 RESID 13 (K): -1.286 -0.119 -0.772 -0.180 0.833 -0.038 RESID 14 (V): -2.677 0.080 1.185 -0.466 1.125 -0.120 RESID 15 (K): -1.633 0.007 0.949 1.478 -0.169 0.035 RESID 16 (Y): -0.934 -0.026 1.222 1.923 1.803 0.401 RESID 17 (G): 0.301 ----- 1.338 -0.133 ----- -0.021 RESID 18 (R): -9.154 -0.061 -0.608 0.255 1.238 -0.510 RESID 19 (G): -6.041 ----- 1.262 -1.266 ----- 0.121 RESID 20 (K): ----- -0.234 0.630 1.802 -1.004 -1.756 RESID 21 (T): -10.164 0.022 1.183 -1.327 1.050 -0.107 RESID 22 (Q): -6.403 -1.196 0.577 2.529 -0.186 -0.451 RESID 23 (K): 1.317 -0.080 -0.020 -0.278 1.426 -0.175 RESID 24 (I): -3.785 -0.425 -0.231 0.351 0.018 -0.411 RESID 25 (Y): 0.468 0.002 2.110 1.499 2.430 -0.198 RESID 26 (E): 0.493 -0.784 0.482 1.942 -0.366 0.053 RESID 27 (A): -3.174 0.395 0.029 1.227 2.083 -0.193 RESID 28 (S): -3.207 0.040 0.270 0.115 1.824 -0.100 RESID 29 (I): -3.493 0.164 0.645 0.770 1.497 -0.584 RESID 30 (K): 1.066 -0.014 0.399 0.732 -1.259 0.850 RESID 31 (S): -2.719 -0.168 -0.646 -0.226 -2.047 -0.117 RESID 32 (T): -1.648 0.502 -0.061 -0.863 -0.231 -0.122 RESID 33 (E): 2.844 -0.101 -0.446 0.661 0.901 -0.249 RESID 34 (I): 0.129 -0.246 0.679 -0.178 -0.518 -0.077 RESID 35 (D): -0.140 -0.026 0.031 -0.151 -1.047 -0.026 RESID 36 (D): 2.821 -0.097 -0.294 0.538 -1.025 0.299 RESID 37 (G): -0.608 ----- -0.150 0.259 ----- -0.284 RESID 38 (E): 1.677 -0.057 -0.769 0.277 0.096 -0.065 RESID 39 (V): 1.681 -0.578 -0.678 1.163 0.156 -0.288 RESID 40 (L): -0.024 0.101 0.153 -0.582 2.716 -0.080 RESID 41 (Y): -2.240 0.141 -0.421 -0.085 -0.428 -0.193 RESID 42 (L): 3.512 -0.779 0.803 0.941 -2.861 -0.479 RESID 43 (V): -0.819 0.068 -0.110 -0.684 -1.052 -0.049 RESID 44 (H): 2.195 ----- 1.337 0.175 -1.773 -0.117 RESID 45 (Y): 7.117 -0.295 0.258 1.677 -0.107 -0.539 RESID 46 (Y): -0.729 0.139 ----- -0.082 1.866 -0.123 RESID 47 (G): ----- ----- ----- 0.926 ----- ----- RESID 48 (W): -2.285 ----- ----- -0.372 0.456 -0.208 RESID 50 (V): ----- 0.087 ----- -1.891 -0.106 ----- RESID 51 (R): ----- -0.287 -0.650 0.149 -1.217 ----- RESID 52 (Y): 0.349 0.098 ----- 0.322 0.467 -0.241 RESID 53 (D): 2.135 0.502 ----- 0.136 -0.941 0.269 RESID 54 (E): -7.792 0.069 -0.811 0.800 0.340 -0.778 RESID 55 (W): 0.925 -0.505 0.823 0.382 -1.449 0.171 RESID 56 (V): 1.011 0.093 0.436 -0.130 -0.223 0.802 RESID 57 (K): -3.580 -0.102 0.071 0.770 0.024 -0.200 RESID 58 (A): -4.653 0.030 0.319 0.009 0.634 0.463 RESID 59 (D): -1.773 0.134 0.468 -0.327 -0.515 -0.462 RESID 60 (R): 0.677 -0.126 -0.363 0.255 0.159 0.217 RESID 61 (I): -1.011 -0.405 -0.206 0.452 -1.620 0.070 RESID 62 (I): 3.018 -0.209 0.983 0.621 -0.517 -0.052 RESID 63 (W): 1.212 -0.293 0.448 0.421 -0.627 0.084 RESID 64 (P): ----- 0.131 1.321 -0.367 -0.013 ----- RESID 65 (L): -4.376 -0.025 1.528 0.672 -0.792 0.666 RESID 66 (D): 0.198 0.177 1.017 -0.670 0.464 -0.147 RESID 67 (K): 3.049 -0.016 -0.269 0.287 -0.147 0.313 RESID 68 (G): 1.890 ----- 0.963 0.255 ----- -0.036 RESID 69 (L): -2.622 -0.451 1.189 1.387 0.110 -0.100 RESID 70 (E): -3.219 -0.239 -0.219 1.067 -0.875 -0.280 RESID 71 (H): -4.528 -0.199 -0.370 0.801 2.200 -0.837 RESID 72 (H): 3.993 0.085 4.316 -0.270 -0.371 0.235 RESID 73 (H): ----- -0.050 ----- 1.482 -0.682 ----- RESID 74 (H): -3.477 -0.338 ----- -0.273 1.454 -0.316 RESID 75 (H): -3.651 -0.120 ----- -1.445 2.574 -0.637 DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 66 Average Difference: 0.923 +/- 3.208 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 76 Average Difference: 0.064 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 64 Average Difference: -0.370 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 73 Average Difference: -0.357 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 67 Average Difference: -0.079 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 67 Average Difference: 0.081 +/- 0.398 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 122.349 -0.810 RESID 2 (D): HA 4.555 4.555 4.610 -0.055 RESID 2 (D): C 176.030 176.030 175.749 0.281 RESID 2 (D): CA 54.553 54.553 54.448 0.105 RESID 2 (D): CB 41.304 41.304 42.874 -1.570 RESID 2 (D): H 8.515 8.515 9.689 -1.174 RESID 3 (M): N 120.469 120.469 121.106 -0.637 RESID 3 (M): HA 4.472 4.472 4.576 -0.104 RESID 3 (M): C 176.040 176.040 174.388 1.652 RESID 3 (M): CA 55.373 55.373 56.051 -0.678 RESID 3 (M): CB 33.196 33.196 33.559 -0.363 RESID 3 (M): H 8.340 8.340 7.596 0.744 RESID 4 (E): N 123.512 123.512 126.448 -2.936 RESID 4 (E): HA 4.538 4.538 4.586 -0.048 RESID 4 (E): C 174.592 174.592 175.875 -1.283 RESID 4 (E): CA 54.554 54.554 53.957 0.597 RESID 4 (E): CB 29.646 29.646 29.929 -0.283 RESID 4 (E): H 8.424 8.424 8.517 -0.093 RESID 5 (P): HA 4.402 4.402 4.295 0.107 RESID 5 (P): C 176.669 176.669 176.666 0.003 RESID 5 (P): CA 63.491 63.491 64.607 -1.116 RESID 5 (P): CB 32.002 32.002 31.797 0.204 RESID 6 (C): N 119.970 119.970 117.869 2.101 RESID 6 (C): HA 4.522 4.522 4.586 -0.064 RESID 6 (C): C 175.020 175.020 174.510 0.510 RESID 6 (C): CA 58.662 58.662 57.703 0.959 RESID 6 (C): CB 27.638 27.638 26.848 0.790 RESID 6 (C): H 8.539 8.539 7.980 0.559 RESID 7 (L): N 125.146 125.146 115.907 9.239 RESID 7 (L): HA 4.433 4.433 4.048 0.385 RESID 7 (L): C 178.244 178.244 175.334 2.910 RESID 7 (L): CA 55.361 55.361 55.307 0.054 RESID 7 (L): CB 42.687 42.687 38.941 3.745 RESID 7 (L): H 8.649 8.649 7.541 1.108 RESID 8 (T): N 116.760 116.760 110.324 6.436 RESID 8 (T): HA 3.966 3.966 4.410 -0.444 RESID 8 (T): C 175.108 175.108 176.320 -1.212 RESID 8 (T): CA 64.244 64.244 62.241 2.003 RESID 8 (T): CB 69.071 69.071 69.522 -0.451 RESID 8 (T): H 8.124 8.124 7.692 0.432 RESID 9 (G): N 113.810 113.810 112.083 1.727 RESID 9 (G): C 174.510 174.510 174.807 -0.297 RESID 9 (G): CA 45.012 45.012 45.237 -0.225 RESID 9 (G): H 9.095 9.095 8.869 0.226 RESID 10 (T): N 116.938 116.938 120.021 -3.083 RESID 10 (T): HA 4.179 4.179 4.206 -0.027 RESID 10 (T): C 173.450 173.450 173.987 -0.537 RESID 10 (T): CA 64.192 64.192 62.902 1.290 RESID 10 (T): CB 70.093 70.093 69.226 0.867 RESID 10 (T): H 8.002 8.002 7.519 0.483 RESID 11 (K): N 127.263 127.263 128.154 -0.891 RESID 11 (K): HA 4.826 4.826 4.877 -0.051 RESID 11 (K): C 176.157 176.157 175.762 0.395 RESID 11 (K): CA 56.741 56.741 55.686 1.055 RESID 11 (K): CB 32.555 32.555 32.257 0.298 RESID 11 (K): H 8.514 8.514 8.611 -0.097 RESID 12 (V): N 116.892 116.892 118.893 -2.001 RESID 12 (V): HA 4.590 4.590 4.431 0.159 RESID 12 (V): C 174.476 174.476 173.713 0.763 RESID 12 (V): CA 59.212 59.212 58.949 0.264 RESID 12 (V): CB 35.544 35.544 35.185 0.358 RESID 12 (V): H 8.738 8.738 8.883 -0.145 RESID 13 (K): N 118.427 118.427 120.478 -2.051 RESID 13 (K): HA 5.123 5.123 4.966 0.157 RESID 13 (K): C 174.853 174.853 174.888 -0.035 RESID 13 (K): CA 54.983 54.983 54.984 -0.001 RESID 13 (K): CB 35.787 35.787 35.509 0.278 RESID 13 (K): H 7.677 7.677 8.354 -0.677 RESID 14 (V): N 120.913 120.913 125.591 -4.678 RESID 14 (V): HA 4.826 4.826 4.710 0.116 RESID 14 (V): C 175.645 175.645 174.188 1.457 RESID 14 (V): CA 60.391 60.391 61.249 -0.858 RESID 14 (V): CB 36.027 36.027 34.844 1.183 RESID 14 (V): H 9.178 9.178 9.374 -0.196 RESID 15 (K): N 125.862 125.862 127.791 -1.929 RESID 15 (K): HA 4.582 4.582 4.653 -0.071 RESID 15 (K): C 175.430 175.430 174.388 1.042 RESID 15 (K): CA 56.691 56.691 55.334 1.357 RESID 15 (K): CB 33.764 33.764 34.055 -0.291 RESID 15 (K): H 9.010 9.010 9.086 -0.076 RESID 16 (Y): N 127.499 127.499 128.001 -0.502 RESID 16 (Y): HA 4.638 4.638 4.696 -0.058 RESID 16 (Y): C 175.096 175.096 173.499 1.597 RESID 16 (Y): CA 58.348 58.348 56.487 1.861 RESID 16 (Y): CB 42.493 42.493 41.594 0.899 RESID 16 (Y): H 9.305 9.305 8.602 0.703 RESID 17 (G): N 115.501 115.501 114.678 0.823 RESID 17 (G): C 173.380 173.380 172.254 1.126 RESID 17 (G): CA 44.216 44.216 44.844 -0.629 RESID 17 (G): H 8.383 8.383 8.278 0.105 RESID 18 (R): N 117.847 117.847 124.606 -6.759 RESID 18 (R): HA 4.605 4.605 4.677 -0.072 RESID 18 (R): C 175.941 175.941 176.741 -0.800 RESID 18 (R): CA 55.340 55.340 54.075 1.265 RESID 18 (R): CB 33.186 33.186 30.516 2.670 RESID 18 (R): H 8.305 8.305 8.879 -0.574 RESID 19 (G): N 110.572 110.572 115.927 -5.355 RESID 19 (G): C 176.227 176.227 174.519 1.708 RESID 19 (G): CA 45.890 45.890 46.968 -1.079 RESID 19 (G): H 8.857 8.857 8.829 0.028 RESID 20 (K): HA 4.184 4.184 4.292 -0.108 RESID 20 (K): C 177.694 177.694 177.621 0.073 RESID 20 (K): CA 58.379 58.379 57.254 1.125 RESID 20 (K): CB 32.493 32.493 33.220 -0.727 RESID 20 (K): H 6.723 6.723 8.240 -1.517 RESID 21 (T): N 108.329 108.329 119.155 -10.826 RESID 21 (T): HA 4.437 4.437 4.379 0.058 RESID 21 (T): C 173.999 173.999 172.579 1.420 RESID 21 (T): CA 60.895 60.895 63.109 -2.214 RESID 21 (T): CB 68.907 68.907 67.479 1.428 RESID 21 (T): H 7.839 7.839 7.922 -0.083 RESID 22 (Q): N 123.126 123.126 127.228 -4.102 RESID 22 (Q): HA 4.430 4.430 5.575 -1.145 RESID 22 (Q): C 175.190 175.190 174.253 0.937 RESID 22 (Q): CA 56.795 56.795 54.593 2.202 RESID 22 (Q): CB 31.031 31.031 31.618 -0.587 RESID 22 (Q): H 7.503 7.503 8.139 -0.636 RESID 23 (K): N 126.763 126.763 124.770 1.993 RESID 23 (K): HA 4.537 4.537 4.622 -0.085 RESID 23 (K): C 174.087 174.087 173.942 0.145 RESID 23 (K): CA 54.444 54.444 54.740 -0.296 RESID 23 (K): CB 36.495 36.495 36.049 0.446 RESID 23 (K): H 8.937 8.937 9.082 -0.145 RESID 24 (I): N 120.287 120.287 122.228 -1.941 RESID 24 (I): HA 4.750 4.750 4.976 -0.226 RESID 24 (I): C 175.772 175.772 175.813 -0.041 RESID 24 (I): CA 59.920 59.920 59.949 -0.029 RESID 24 (I): CB 39.254 39.254 38.845 0.409 RESID 24 (I): H 7.980 7.980 8.556 -0.576 RESID 25 (Y): N 126.020 126.020 125.966 0.054 RESID 25 (Y): HA 5.071 5.071 5.106 -0.035 RESID 25 (Y): C 175.859 175.859 174.800 1.059 RESID 25 (Y): CA 55.860 55.860 55.162 0.698 RESID 25 (Y): CB 42.467 42.467 40.711 1.756 RESID 25 (Y): H 8.885 8.885 9.144 -0.259 RESID 26 (E): N 121.186 121.186 119.776 1.410 RESID 26 (E): HA 4.642 4.642 5.224 -0.582 RESID 26 (E): C 176.001 176.001 175.369 0.632 RESID 26 (E): CA 57.128 57.128 55.715 1.413 RESID 26 (E): CB 30.723 30.723 32.788 -2.065 RESID 26 (E): H 8.915 8.915 9.103 -0.188 RESID 27 (A): N 125.281 125.281 127.571 -2.290 RESID 27 (A): HA 4.970 4.970 5.100 -0.130 RESID 27 (A): C 175.178 175.178 175.040 0.138 RESID 27 (A): CA 51.315 51.315 50.630 0.685 RESID 27 (A): CB 24.655 24.655 23.037 1.618 RESID 27 (A): H 8.834 8.834 9.247 -0.413 RESID 28 (S): N 112.133 112.133 113.626 -1.493 RESID 28 (S): HA 5.328 5.328 5.520 -0.192 RESID 28 (S): C 174.404 174.404 174.534 -0.130 RESID 28 (S): CA 56.133 56.133 56.015 0.118 RESID 28 (S): CB 66.075 66.075 65.229 0.846 RESID 28 (S): H 8.529 8.529 8.977 -0.448 RESID 29 (I): N 122.044 122.044 124.461 -2.417 RESID 29 (I): HA 4.142 4.142 3.959 0.183 RESID 29 (I): C 176.473 176.473 176.520 -0.047 RESID 29 (I): CA 61.561 61.561 60.978 0.583 RESID 29 (I): CB 38.024 38.024 35.969 2.054 RESID 29 (I): H 8.431 8.431 8.924 -0.493 RESID 30 (K): N 128.795 128.795 130.056 -1.261 RESID 30 (K): HA 4.410 4.410 4.293 0.117 RESID 30 (K): C 176.559 176.559 176.131 0.428 RESID 30 (K): CA 57.009 57.009 55.963 1.046 RESID 30 (K): CB 33.881 33.881 34.035 -0.154 RESID 30 (K): H 9.687 9.687 8.960 0.727 RESID 31 (S): N 111.044 111.044 111.958 -0.914 RESID 31 (S): HA 4.671 4.671 4.572 0.099 RESID 31 (S): C 172.457 172.457 171.763 0.694 RESID 31 (S): CA 57.353 57.353 57.923 -0.570 RESID 31 (S): CB 64.824 64.824 63.988 0.836 RESID 31 (S): H 7.537 7.537 8.022 -0.485 RESID 32 (T): N 113.911 113.911 116.599 -2.688 RESID 32 (T): HA 5.564 5.564 4.969 0.595 RESID 32 (T): C 173.003 173.003 173.225 -0.222 RESID 32 (T): CA 60.589 60.589 61.716 -1.127 RESID 32 (T): CB 72.217 72.217 71.797 0.420 RESID 32 (T): H 8.237 8.237 8.397 -0.160 RESID 33 (E): N 123.514 123.514 123.069 0.445 RESID 33 (E): HA 4.628 4.628 4.732 -0.104 RESID 33 (E): C 173.487 173.487 174.211 -0.724 RESID 33 (E): CA 55.456 55.456 54.925 0.531 RESID 33 (E): CB 34.099 34.099 34.393 -0.294 RESID 33 (E): H 8.970 8.970 9.384 -0.414 RESID 34 (I): N 122.095 122.095 121.734 0.361 RESID 34 (I): HA 4.735 4.735 4.735 -0.000 RESID 34 (I): C 175.620 175.620 175.199 0.421 RESID 34 (I): CA 60.047 60.047 60.122 -0.075 RESID 34 (I): CB 38.657 38.657 39.156 -0.499 RESID 34 (I): H 8.505 8.505 8.608 -0.103 RESID 35 (D): N 127.840 127.840 128.751 -0.911 RESID 35 (D): HA 4.773 4.773 4.848 -0.075 RESID 35 (D): C 175.804 175.804 175.364 0.440 RESID 35 (D): CA 53.235 53.235 53.071 0.165 RESID 35 (D): CB 43.419 43.419 43.339 0.080 RESID 35 (D): H 8.948 8.948 9.243 -0.295 RESID 36 (D): N 127.315 127.315 127.588 -0.273 RESID 36 (D): HA 4.263 4.263 4.285 -0.022 RESID 36 (D): C 175.993 175.993 176.521 -0.528 RESID 36 (D): CA 55.120 55.120 54.474 0.645 RESID 36 (D): CB 39.659 39.659 40.356 -0.697 RESID 36 (D): H 9.065 9.065 8.997 0.068 RESID 37 (G): N 103.112 103.112 106.442 -3.330 RESID 37 (G): C 173.541 173.541 173.467 0.074 RESID 37 (G): CA 45.471 45.471 45.212 0.259 RESID 37 (G): H 8.045 8.045 8.433 -0.388 RESID 38 (E): N 121.172 121.172 119.383 1.789 RESID 38 (E): HA 4.651 4.651 4.603 0.048 RESID 38 (E): C 174.246 174.246 175.197 -0.951 RESID 38 (E): CA 54.719 54.719 54.660 0.059 RESID 38 (E): CB 32.205 32.205 31.777 0.428 RESID 38 (E): H 7.769 7.769 7.355 0.414 RESID 39 (V): N 123.983 123.983 122.237 1.746 RESID 39 (V): HA 4.210 4.210 4.518 -0.308 RESID 39 (V): C 174.546 174.546 175.204 -0.658 RESID 39 (V): CA 63.041 63.041 62.211 0.830 RESID 39 (V): CB 32.269 32.269 31.993 0.276 RESID 39 (V): H 8.455 8.455 8.787 -0.332 RESID 40 (L): N 127.105 127.105 127.273 -0.168 RESID 40 (L): HA 5.092 5.092 5.051 0.041 RESID 40 (L): C 175.819 175.819 175.668 0.151 RESID 40 (L): CA 53.253 53.253 53.914 -0.661 RESID 40 (L): CB 46.490 46.490 43.917 2.573 RESID 40 (L): H 8.947 8.947 9.143 -0.196 RESID 41 (Y): N 119.021 119.021 121.117 -2.096 RESID 41 (Y): HA 5.107 5.107 5.038 0.069 RESID 41 (Y): C 173.968 173.968 174.505 -0.537 RESID 41 (Y): CA 56.856 56.856 56.988 -0.132 RESID 41 (Y): CB 41.142 41.142 41.269 -0.127 RESID 41 (Y): H 9.337 9.337 9.644 -0.307 RESID 42 (L): N 128.770 128.770 123.459 5.311 RESID 42 (L): HA 3.973 3.973 4.572 -0.599 RESID 42 (L): C 175.491 175.491 174.980 0.511 RESID 42 (L): CA 53.367 53.367 52.751 0.616 RESID 42 (L): CB 39.696 39.696 43.366 -3.670 RESID 42 (L): H 8.304 8.304 8.816 -0.512 RESID 43 (V): N 121.269 121.269 119.113 2.156 RESID 43 (V): HA 4.980 4.980 4.862 0.118 RESID 43 (V): C 173.257 173.257 173.303 -0.046 RESID 43 (V): CA 58.311 58.311 59.078 -0.767 RESID 43 (V): CB 34.054 34.054 34.957 -0.903 RESID 43 (V): H 8.847 8.847 9.009 -0.162 RESID 44 (H): N 118.126 118.126 123.261 -5.135 RESID 44 (H): C 174.272 174.272 174.062 0.210 RESID 44 (H): CA 53.319 53.319 53.353 -0.034 RESID 44 (H): CB 31.016 31.016 33.444 -2.428 RESID 44 (H): H 8.286 8.286 8.909 -0.623 RESID 45 (Y): N 127.711 127.711 127.462 0.249 RESID 45 (Y): HA 4.099 4.099 4.232 -0.133 RESID 45 (Y): C 175.343 175.343 175.174 0.169 RESID 45 (Y): CA 58.240 58.240 58.506 -0.266 RESID 45 (Y): CB 37.500 37.500 37.911 -0.411 RESID 45 (Y): H 8.013 8.013 8.034 -0.021 RESID 46 (Y): N 121.373 121.373 127.067 -5.694 RESID 46 (Y): HA 4.214 4.214 4.409 -0.195 RESID 46 (Y): CA 58.945 58.945 59.141 -0.196 RESID 46 (Y): CB 38.400 38.400 37.788 0.612 RESID 46 (Y): H 7.842 7.842 8.430 -0.588 RESID 47 (G): CA 45.147 45.147 44.932 0.215 RESID 48 (W): N 121.413 121.413 123.669 -2.256 RESID 48 (W): CA 55.966 55.966 58.730 -2.764 RESID 48 (W): CB 30.399 30.399 30.154 0.245 RESID 48 (W): H 8.105 8.105 8.295 -0.190 RESID 50 (V): HA 4.174 4.174 4.007 0.167 RESID 50 (V): CA 62.883 62.883 63.831 -0.948 RESID 50 (V): CB 32.224 32.224 32.193 0.031 RESID 51 (R): HA 4.118 4.118 4.441 -0.323 RESID 51 (R): C 176.010 176.010 175.890 0.120 RESID 51 (R): CA 57.004 57.004 56.200 0.804 RESID 51 (R): CB 29.934 29.934 30.442 -0.508 RESID 52 (Y): N 119.263 119.263 121.321 -2.058 RESID 52 (Y): HA 4.636 4.636 4.428 0.208 RESID 52 (Y): CA 58.000 58.000 56.474 1.526 RESID 52 (Y): CB 38.804 38.804 38.139 0.665 RESID 52 (Y): H 7.860 7.860 7.896 -0.036 RESID 53 (D): N 122.103 122.103 128.503 -6.400 RESID 53 (D): HA 4.977 4.977 4.699 0.278 RESID 53 (D): CA 55.272 55.272 54.321 0.951 RESID 53 (D): CB 40.304 40.304 41.896 -1.592 RESID 53 (D): H 8.014 8.014 8.327 -0.313 RESID 54 (E): N 119.733 119.733 127.014 -7.281 RESID 54 (E): HA 4.773 4.773 4.862 -0.089 RESID 54 (E): C 174.099 174.099 174.679 -0.580 RESID 54 (E): CA 54.878 54.878 54.706 0.172 RESID 54 (E): CB 34.131 34.131 34.052 0.079 RESID 54 (E): H 8.018 8.018 7.976 0.042 RESID 55 (W): N 124.675 124.675 122.660 2.015 RESID 55 (W): HA 5.244 5.244 5.685 -0.441 RESID 55 (W): C 177.088 177.088 176.221 0.867 RESID 55 (W): CA 56.389 56.389 56.257 0.132 RESID 55 (W): CB 29.413 29.413 31.377 -1.964 RESID 55 (W): H 8.760 8.760 8.704 0.056 RESID 56 (V): N 119.873 119.873 117.360 2.513 RESID 56 (V): HA 4.924 4.924 4.744 0.180 RESID 56 (V): C 174.866 174.866 173.850 1.016 RESID 56 (V): CA 58.968 58.968 59.160 -0.192 RESID 56 (V): CB 35.861 35.861 35.736 0.125 RESID 56 (V): H 10.006 10.006 9.145 0.861 RESID 57 (K): N 120.466 120.466 124.670 -4.204 RESID 57 (K): HA 4.865 4.865 4.924 -0.059 RESID 57 (K): C 178.120 178.120 177.996 0.124 RESID 57 (K): CA 56.441 56.441 55.934 0.507 RESID 57 (K): CB 34.184 34.184 34.262 -0.078 RESID 57 (K): H 8.361 8.361 8.402 -0.041 RESID 58 (A): N 120.318 120.318 125.968 -5.650 RESID 58 (A): HA 4.154 4.154 3.992 0.162 RESID 58 (A): C 179.508 179.508 179.130 0.378 RESID 58 (A): CA 55.689 55.689 55.737 -0.048 RESID 58 (A): CB 19.474 19.474 18.519 0.955 RESID 58 (A): H 9.064 9.064 8.726 0.338 RESID 59 (D): N 113.824 113.824 116.604 -2.780 RESID 59 (D): HA 4.537 4.537 4.407 0.130 RESID 59 (D): C 177.499 177.499 176.720 0.779 RESID 59 (D): CA 55.653 55.653 56.560 -0.907 RESID 59 (D): CB 39.734 39.734 40.573 -0.839 RESID 59 (D): H 8.256 8.256 8.805 -0.549 RESID 60 (R): N 118.041 118.041 116.022 2.019 RESID 60 (R): HA 4.291 4.291 4.517 -0.226 RESID 60 (R): C 174.918 174.918 175.482 -0.564 RESID 60 (R): CA 56.144 56.144 54.588 1.556 RESID 60 (R): CB 31.009 31.009 30.306 0.703 RESID 60 (R): H 7.931 7.931 7.892 0.039 RESID 61 (I): N 118.787 118.787 120.530 -1.743 RESID 61 (I): HA 4.117 4.117 4.591 -0.474 RESID 61 (I): C 175.243 175.243 175.500 -0.257 RESID 61 (I): CA 60.413 60.413 60.201 0.212 RESID 61 (I): CB 38.428 38.428 40.480 -2.051 RESID 61 (I): H 7.463 7.463 7.652 -0.189 RESID 62 (I): N 127.975 127.975 126.294 1.681 RESID 62 (I): HA 4.156 4.156 4.446 -0.290 RESID 62 (I): C 175.867 175.867 174.920 0.947 RESID 62 (I): CA 60.436 60.436 59.751 0.685 RESID 62 (I): CB 38.319 38.319 37.742 0.577 RESID 62 (I): H 8.773 8.773 9.013 -0.240 RESID 63 (W): N 131.233 131.233 129.566 1.667 RESID 63 (W): HA 4.562 4.562 4.832 -0.270 RESID 63 (W): C 174.859 174.859 174.524 0.335 RESID 63 (W): CA 55.542 55.542 55.761 -0.219 RESID 63 (W): CB 28.659 28.659 29.047 -0.387 RESID 63 (W): H 8.506 8.506 8.353 0.153 RESID 64 (P): HA 4.549 4.549 4.453 0.096 RESID 64 (P): C 176.966 176.966 175.742 1.224 RESID 64 (P): CA 63.131 63.131 63.716 -0.585 RESID 64 (P): CB 32.025 32.025 31.852 0.173 RESID 65 (L): N 121.886 121.886 123.680 -1.794 RESID 65 (L): HA 4.333 4.333 4.748 -0.415 RESID 65 (L): C 177.243 177.243 176.279 0.964 RESID 65 (L): CA 55.492 55.492 52.928 2.564 RESID 65 (L): CB 42.370 42.370 46.868 -4.498 RESID 65 (L): H 8.426 8.426 8.000 0.426 RESID 66 (D): N 120.509 120.509 122.186 -1.677 RESID 66 (D): HA 4.578 4.578 4.719 -0.141 RESID 66 (D): C 176.402 176.402 175.767 0.635 RESID 66 (D): CA 54.249 54.249 55.610 -1.361 RESID 66 (D): CB 41.156 41.156 40.066 1.090 RESID 66 (D): H 8.348 8.348 8.591 -0.243 RESID 67 (K): N 121.925 121.925 124.073 -2.148 RESID 67 (K): HA 4.278 4.278 4.505 -0.227 RESID 67 (K): C 177.158 177.158 176.551 0.607 RESID 67 (K): CA 56.599 56.599 56.228 0.370 RESID 67 (K): CB 32.753 32.753 35.206 -2.453 RESID 67 (K): H 8.327 8.327 8.497 -0.170 RESID 68 (G): N 109.417 109.417 107.032 2.385 RESID 68 (G): C 174.413 174.413 175.056 -0.643 RESID 68 (G): CA 45.623 45.623 45.549 0.074 RESID 68 (G): H 8.558 8.558 7.833 0.725 RESID 69 (L): N 120.937 120.937 121.041 -0.104 RESID 69 (L): HA 4.255 4.255 4.570 -0.315 RESID 69 (L): C 177.559 177.559 176.788 0.771 RESID 69 (L): CA 55.326 55.326 55.626 -0.300 RESID 69 (L): CB 42.169 42.169 41.724 0.445 RESID 69 (L): H 7.972 7.972 8.082 -0.110 RESID 70 (E): N 120.764 120.764 118.849 1.915 RESID 70 (E): HA 4.126 4.126 4.472 -0.346 RESID 70 (E): C 176.435 176.435 174.367 2.068 RESID 70 (E): CA 57.150 57.150 55.820 1.330 RESID 70 (E): CB 29.859 29.859 33.056 -3.197 RESID 70 (E): H 8.443 8.443 7.915 0.528 RESID 71 (H): N 119.554 119.554 120.874 -1.320 RESID 71 (H): HA 4.598 4.598 4.916 -0.318 RESID 71 (H): C 174.001 174.001 173.786 0.215 RESID 71 (H): CA 56.078 56.078 54.327 1.751 RESID 71 (H): CB 30.551 30.551 30.159 0.392 RESID 71 (H): H 8.223 8.223 8.427 -0.204 RESID 72 (H): N 125.509 125.509 118.982 6.527 RESID 72 (H): HA 4.414 4.414 4.249 0.165 RESID 72 (H): C 179.225 179.225 175.705 3.520 RESID 72 (H): CA 57.363 57.363 58.109 -0.747 RESID 72 (H): CB 30.450 30.450 29.852 0.598 RESID 72 (H): H 8.101 8.101 8.351 -0.250 RESID 73 (H): HA 4.544 4.544 4.638 -0.094 RESID 73 (H): CA 56.078 56.078 55.078 1.000 RESID 73 (H): CB 30.551 30.551 29.287 1.264 RESID 74 (H): N 120.202 120.202 124.711 -4.509 RESID 74 (H): HA 4.202 4.202 4.926 -0.724 RESID 74 (H): CA 56.035 56.035 55.136 0.899 RESID 74 (H): CB 30.232 30.232 32.864 -2.632 RESID 74 (H): H 8.189 8.189 8.573 -0.384 RESID 75 (H): N 120.367 120.367 123.444 -3.077 RESID 75 (H): HA 4.423 4.423 4.392 0.031 RESID 75 (H): CA 55.515 55.515 56.913 -1.398 RESID 75 (H): CB 33.268 33.268 30.818 2.450 RESID 75 (H): H 8.258 8.258 8.963 -0.705 N HA C CA CB H RESID 3 (M): -0.637 -0.104 1.652 -0.678 -0.363 0.744 RESID 4 (E): -2.936 -0.048 -1.283 0.597 -0.283 -0.093 RESID 5 (P): ----- 0.107 0.003 -1.116 0.204 ----- RESID 6 (C): 2.101 -0.064 0.510 0.959 0.790 0.559 RESID 7 (L): 9.239 0.385 2.910 0.054 3.745 1.108 RESID 8 (T): 6.436 -0.444 -1.212 2.003 -0.451 0.432 RESID 9 (G): 1.727 ----- -0.297 -0.225 ----- 0.226 RESID 10 (T): -3.083 -0.027 -0.537 1.290 0.867 0.483 RESID 11 (K): -0.891 -0.051 0.395 1.055 0.298 -0.097 RESID 12 (V): -2.001 0.159 0.763 0.264 0.358 -0.145 RESID 13 (K): -2.051 0.157 -0.035 -0.001 0.278 -0.677 RESID 14 (V): -4.678 0.116 1.457 -0.858 1.183 -0.196 RESID 15 (K): -1.929 -0.071 1.042 1.357 -0.291 -0.076 RESID 16 (Y): -0.502 -0.058 1.597 1.861 0.899 0.703 RESID 17 (G): 0.823 ----- 1.126 -0.629 ----- 0.105 RESID 18 (R): -6.759 -0.072 -0.800 1.265 2.670 -0.574 RESID 19 (G): -5.355 ----- 1.708 -1.079 ----- 0.028 RESID 20 (K): ----- -0.108 0.073 1.125 -0.727 -1.517 RESID 21 (T): -10.826 0.058 1.420 -2.214 1.428 -0.083 RESID 22 (Q): -4.102 -1.145 0.937 2.202 -0.587 -0.636 RESID 23 (K): 1.993 -0.085 0.145 -0.296 0.446 -0.145 RESID 24 (I): -1.941 -0.226 -0.041 -0.029 0.409 -0.576 RESID 25 (Y): 0.054 -0.035 1.059 0.698 1.756 -0.259 RESID 26 (E): 1.410 -0.582 0.632 1.413 -2.065 -0.188 RESID 27 (A): -2.290 -0.130 0.138 0.685 1.618 -0.413 RESID 28 (S): -1.493 -0.192 -0.130 0.118 0.846 -0.448 RESID 29 (I): -2.417 0.183 -0.047 0.583 2.054 -0.493 RESID 30 (K): -1.261 0.117 0.428 1.046 -0.154 0.727 RESID 31 (S): -0.914 0.099 0.694 -0.570 0.836 -0.485 RESID 32 (T): -2.688 0.595 -0.222 -1.127 0.420 -0.160 RESID 33 (E): 0.445 -0.104 -0.724 0.531 -0.294 -0.414 RESID 34 (I): 0.361 -0.000 0.421 -0.075 -0.499 -0.103 RESID 35 (D): -0.911 -0.075 0.440 0.165 0.080 -0.295 RESID 36 (D): -0.273 -0.022 -0.528 0.645 -0.697 0.068 RESID 37 (G): -3.330 ----- 0.074 0.259 ----- -0.388 RESID 38 (E): 1.789 0.048 -0.951 0.059 0.428 0.414 RESID 39 (V): 1.746 -0.308 -0.658 0.830 0.276 -0.332 RESID 40 (L): -0.168 0.041 0.151 -0.661 2.573 -0.196 RESID 41 (Y): -2.096 0.069 -0.537 -0.132 -0.127 -0.307 RESID 42 (L): 5.311 -0.599 0.511 0.616 -3.670 -0.512 RESID 43 (V): 2.156 0.118 -0.046 -0.767 -0.903 -0.162 RESID 44 (H): -5.135 ----- 0.210 -0.034 -2.428 -0.623 RESID 45 (Y): 0.249 -0.133 0.169 -0.266 -0.411 -0.021 RESID 46 (Y): -5.694 -0.195 ----- -0.196 0.612 -0.588 RESID 47 (G): ----- ----- ----- 0.215 ----- ----- RESID 48 (W): -2.256 ----- ----- -2.764 0.245 -0.190 RESID 50 (V): ----- 0.167 ----- -0.948 0.031 ----- RESID 51 (R): ----- -0.323 0.120 0.804 -0.508 ----- RESID 52 (Y): -2.058 0.208 ----- 1.526 0.665 -0.036 RESID 53 (D): -6.400 0.278 ----- 0.951 -1.592 -0.313 RESID 54 (E): -7.281 -0.089 -0.580 0.172 0.079 0.042 RESID 55 (W): 2.015 -0.441 0.867 0.132 -1.964 0.056 RESID 56 (V): 2.513 0.180 1.016 -0.192 0.125 0.861 RESID 57 (K): -4.204 -0.059 0.124 0.507 -0.078 -0.041 RESID 58 (A): -5.650 0.162 0.378 -0.048 0.955 0.338 RESID 59 (D): -2.780 0.130 0.779 -0.907 -0.839 -0.549 RESID 60 (R): 2.019 -0.226 -0.564 1.556 0.703 0.039 RESID 61 (I): -1.743 -0.474 -0.257 0.212 -2.051 -0.189 RESID 62 (I): 1.681 -0.290 0.947 0.685 0.577 -0.240 RESID 63 (W): 1.667 -0.270 0.335 -0.219 -0.387 0.153 RESID 64 (P): ----- 0.096 1.224 -0.585 0.173 ----- RESID 65 (L): -1.794 -0.415 0.964 2.564 -4.498 0.426 RESID 66 (D): -1.677 -0.141 0.635 -1.361 1.090 -0.243 RESID 67 (K): -2.148 -0.227 0.607 0.370 -2.453 -0.170 RESID 68 (G): 2.385 ----- -0.643 0.074 ----- 0.725 RESID 69 (L): -0.104 -0.315 0.771 -0.300 0.445 -0.110 RESID 70 (E): 1.915 -0.346 2.068 1.330 -3.197 0.528 RESID 71 (H): -1.320 -0.318 0.215 1.751 0.392 -0.204 RESID 72 (H): 6.527 0.165 3.520 -0.747 0.598 -0.250 RESID 73 (H): ----- -0.094 ----- 1.000 1.264 ----- RESID 74 (H): -4.509 -0.724 ----- 0.899 -2.632 -0.384 RESID 75 (H): -3.077 0.031 ----- -1.398 2.450 -0.705 DATA CS_STAT_INFO N RMS: 3.530 ppm Count: 66 Average Difference: 1.024 +/- 3.404 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 76 Average Difference: 0.058 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 64 Average Difference: -0.397 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 73 Average Difference: -0.221 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 1.458 ppm Count: 67 Average Difference: 0.013 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 67 Average Difference: 0.108 +/- 0.464 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 124.948 -3.409 RESID 2 (D): HA 4.555 4.555 4.681 -0.126 RESID 2 (D): C 176.030 176.030 174.452 1.578 RESID 2 (D): CA 54.553 54.553 53.922 0.631 RESID 2 (D): CB 41.304 41.304 41.796 -0.492 RESID 2 (D): H 8.515 8.515 8.364 0.151 RESID 3 (M): N 120.469 120.469 119.496 0.973 RESID 3 (M): HA 4.472 4.472 4.845 -0.373 RESID 3 (M): C 176.040 176.040 175.900 0.140 RESID 3 (M): CA 55.373 55.373 55.534 -0.161 RESID 3 (M): CB 33.196 33.196 33.787 -0.591 RESID 3 (M): H 8.340 8.340 8.214 0.126 RESID 4 (E): N 123.512 123.512 124.289 -0.777 RESID 4 (E): HA 4.538 4.538 4.813 -0.275 RESID 4 (E): C 174.592 174.592 174.762 -0.170 RESID 4 (E): CA 54.554 54.554 53.524 1.030 RESID 4 (E): CB 29.646 29.646 30.434 -0.788 RESID 4 (E): H 8.424 8.424 8.642 -0.218 RESID 5 (P): HA 4.402 4.402 4.484 -0.082 RESID 5 (P): C 176.669 176.669 175.979 0.690 RESID 5 (P): CA 63.491 63.491 63.437 0.054 RESID 5 (P): CB 32.002 32.002 31.671 0.331 RESID 6 (C): N 119.970 119.970 122.911 -2.941 RESID 6 (C): HA 4.522 4.522 4.723 -0.201 RESID 6 (C): C 175.020 175.020 175.602 -0.582 RESID 6 (C): CA 58.662 58.662 58.003 0.659 RESID 6 (C): CB 27.638 27.638 31.691 -4.053 RESID 6 (C): H 8.539 8.539 8.437 0.102 RESID 7 (L): N 125.146 125.146 121.622 3.524 RESID 7 (L): HA 4.433 4.433 4.685 -0.252 RESID 7 (L): C 178.244 178.244 176.652 1.592 RESID 7 (L): CA 55.361 55.361 56.335 -0.974 RESID 7 (L): CB 42.687 42.687 41.663 1.024 RESID 7 (L): H 8.649 8.649 8.693 -0.044 RESID 8 (T): N 116.760 116.760 116.619 0.141 RESID 8 (T): HA 3.966 3.966 4.327 -0.361 RESID 8 (T): C 175.108 175.108 175.768 -0.660 RESID 8 (T): CA 64.244 64.244 64.635 -0.391 RESID 8 (T): CB 69.071 69.071 68.570 0.500 RESID 8 (T): H 8.124 8.124 7.846 0.278 RESID 9 (G): N 113.810 113.810 116.396 -2.586 RESID 9 (G): C 174.510 174.510 174.489 0.021 RESID 9 (G): CA 45.012 45.012 45.173 -0.161 RESID 9 (G): H 9.095 9.095 9.190 -0.095 RESID 10 (T): N 116.938 116.938 119.736 -2.798 RESID 10 (T): HA 4.179 4.179 4.314 -0.135 RESID 10 (T): C 173.450 173.450 173.614 -0.164 RESID 10 (T): CA 64.192 64.192 63.192 1.000 RESID 10 (T): CB 70.093 70.093 69.614 0.479 RESID 10 (T): H 8.002 8.002 7.800 0.202 RESID 11 (K): N 127.263 127.263 127.521 -0.258 RESID 11 (K): HA 4.826 4.826 4.560 0.266 RESID 11 (K): C 176.157 176.157 175.616 0.541 RESID 11 (K): CA 56.741 56.741 55.576 1.165 RESID 11 (K): CB 32.555 32.555 32.084 0.471 RESID 11 (K): H 8.514 8.514 8.468 0.046 RESID 12 (V): N 116.892 116.892 118.785 -1.893 RESID 12 (V): HA 4.590 4.590 4.298 0.292 RESID 12 (V): C 174.476 174.476 173.980 0.496 RESID 12 (V): CA 59.212 59.212 58.976 0.236 RESID 12 (V): CB 35.544 35.544 34.408 1.136 RESID 12 (V): H 8.738 8.738 8.733 0.005 RESID 13 (K): N 118.427 118.427 119.882 -1.455 RESID 13 (K): HA 5.123 5.123 4.761 0.362 RESID 13 (K): C 174.853 174.853 174.918 -0.065 RESID 13 (K): CA 54.983 54.983 54.873 0.110 RESID 13 (K): CB 35.787 35.787 35.938 -0.151 RESID 13 (K): H 7.677 7.677 8.348 -0.671 RESID 14 (V): N 120.913 120.913 124.797 -3.884 RESID 14 (V): HA 4.826 4.826 4.674 0.152 RESID 14 (V): C 175.645 175.645 174.205 1.440 RESID 14 (V): CA 60.391 60.391 60.532 -0.141 RESID 14 (V): CB 36.027 36.027 34.386 1.641 RESID 14 (V): H 9.178 9.178 9.350 -0.172 RESID 15 (K): N 125.862 125.862 128.114 -2.252 RESID 15 (K): HA 4.582 4.582 4.534 0.048 RESID 15 (K): C 175.430 175.430 174.386 1.044 RESID 15 (K): CA 56.691 56.691 55.108 1.583 RESID 15 (K): CB 33.764 33.764 33.897 -0.133 RESID 15 (K): H 9.010 9.010 8.992 0.018 RESID 16 (Y): N 127.499 127.499 128.159 -0.660 RESID 16 (Y): HA 4.638 4.638 4.651 -0.013 RESID 16 (Y): C 175.096 175.096 173.831 1.265 RESID 16 (Y): CA 58.348 58.348 56.469 1.879 RESID 16 (Y): CB 42.493 42.493 40.758 1.735 RESID 16 (Y): H 9.305 9.305 8.479 0.826 RESID 17 (G): N 115.501 115.501 114.196 1.305 RESID 17 (G): C 173.380 173.380 171.921 1.459 RESID 17 (G): CA 44.216 44.216 44.210 0.006 RESID 17 (G): H 8.383 8.383 8.411 -0.028 RESID 18 (R): N 117.847 117.847 125.467 -7.620 RESID 18 (R): HA 4.605 4.605 4.501 0.104 RESID 18 (R): C 175.941 175.941 176.615 -0.674 RESID 18 (R): CA 55.340 55.340 55.218 0.122 RESID 18 (R): CB 33.186 33.186 32.026 1.161 RESID 18 (R): H 8.305 8.305 8.364 -0.059 RESID 19 (G): N 110.572 110.572 116.435 -5.863 RESID 19 (G): C 176.227 176.227 174.644 1.583 RESID 19 (G): CA 45.890 45.890 46.890 -1.000 RESID 19 (G): H 8.857 8.857 8.577 0.280 RESID 20 (K): HA 4.184 4.184 4.404 -0.220 RESID 20 (K): C 177.694 177.694 177.729 -0.035 RESID 20 (K): CA 58.379 58.379 57.058 1.321 RESID 20 (K): CB 32.493 32.493 32.867 -0.374 RESID 20 (K): H 6.723 6.723 8.359 -1.636 RESID 21 (T): N 108.329 108.329 114.474 -6.145 RESID 21 (T): HA 4.437 4.437 4.394 0.043 RESID 21 (T): C 173.999 173.999 173.348 0.651 RESID 21 (T): CA 60.895 60.895 62.053 -1.158 RESID 21 (T): CB 68.907 68.907 68.346 0.561 RESID 21 (T): H 7.839 7.839 7.986 -0.147 RESID 22 (Q): N 123.126 123.126 121.884 1.242 RESID 22 (Q): HA 4.430 4.430 5.027 -0.597 RESID 22 (Q): C 175.190 175.190 175.444 -0.254 RESID 22 (Q): CA 56.795 56.795 56.164 0.631 RESID 22 (Q): CB 31.031 31.031 30.385 0.646 RESID 22 (Q): H 7.503 7.503 7.266 0.237 RESID 23 (K): N 126.763 126.763 123.793 2.970 RESID 23 (K): HA 4.537 4.537 4.570 -0.033 RESID 23 (K): C 174.087 174.087 173.806 0.281 RESID 23 (K): CA 54.444 54.444 54.532 -0.088 RESID 23 (K): CB 36.495 36.495 35.144 1.351 RESID 23 (K): H 8.937 8.937 8.733 0.204 RESID 24 (I): N 120.287 120.287 121.486 -1.199 RESID 24 (I): HA 4.750 4.750 4.849 -0.099 RESID 24 (I): C 175.772 175.772 175.684 0.088 RESID 24 (I): CA 59.920 59.920 59.731 0.189 RESID 24 (I): CB 39.254 39.254 39.525 -0.271 RESID 24 (I): H 7.980 7.980 8.433 -0.453 RESID 25 (Y): N 126.020 126.020 125.338 0.682 RESID 25 (Y): HA 5.071 5.071 5.085 -0.013 RESID 25 (Y): C 175.859 175.859 173.634 2.225 RESID 25 (Y): CA 55.860 55.860 54.560 1.300 RESID 25 (Y): CB 42.467 42.467 40.183 2.284 RESID 25 (Y): H 8.885 8.885 9.106 -0.221 RESID 26 (E): N 121.186 121.186 120.002 1.184 RESID 26 (E): HA 4.642 4.642 4.995 -0.353 RESID 26 (E): C 176.001 176.001 175.246 0.755 RESID 26 (E): CA 57.128 57.128 55.011 2.117 RESID 26 (E): CB 30.723 30.723 31.874 -1.151 RESID 26 (E): H 8.915 8.915 8.767 0.148 RESID 27 (A): N 125.281 125.281 125.774 -0.493 RESID 27 (A): HA 4.970 4.970 4.182 0.788 RESID 27 (A): C 175.178 175.178 174.747 0.431 RESID 27 (A): CA 51.315 51.315 50.494 0.821 RESID 27 (A): CB 24.655 24.655 22.322 2.333 RESID 27 (A): H 8.834 8.834 8.467 0.367 RESID 28 (S): N 112.133 112.133 114.466 -2.333 RESID 28 (S): HA 5.328 5.328 5.123 0.205 RESID 28 (S): C 174.404 174.404 174.021 0.383 RESID 28 (S): CA 56.133 56.133 56.583 -0.450 RESID 28 (S): CB 66.075 66.075 64.291 1.784 RESID 28 (S): H 8.529 8.529 8.224 0.305 RESID 29 (I): N 122.044 122.044 124.808 -2.764 RESID 29 (I): HA 4.142 4.142 3.877 0.265 RESID 29 (I): C 176.473 176.473 176.072 0.401 RESID 29 (I): CA 61.561 61.561 61.062 0.499 RESID 29 (I): CB 38.024 38.024 36.299 1.725 RESID 29 (I): H 8.431 8.431 8.800 -0.369 RESID 30 (K): N 128.795 128.795 129.835 -1.040 RESID 30 (K): HA 4.410 4.410 4.506 -0.096 RESID 30 (K): C 176.559 176.559 176.336 0.223 RESID 30 (K): CA 57.009 57.009 56.360 0.649 RESID 30 (K): CB 33.881 33.881 35.179 -1.298 RESID 30 (K): H 9.687 9.687 8.699 0.988 RESID 31 (S): N 111.044 111.044 112.207 -1.163 RESID 31 (S): HA 4.671 4.671 4.738 -0.067 RESID 31 (S): C 172.457 172.457 172.222 0.235 RESID 31 (S): CA 57.353 57.353 57.618 -0.265 RESID 31 (S): CB 64.824 64.824 66.156 -1.331 RESID 31 (S): H 7.537 7.537 8.179 -0.642 RESID 32 (T): N 113.911 113.911 116.904 -2.993 RESID 32 (T): HA 5.564 5.564 4.815 0.749 RESID 32 (T): C 173.003 173.003 173.510 -0.507 RESID 32 (T): CA 60.589 60.589 61.127 -0.538 RESID 32 (T): CB 72.217 72.217 70.828 1.389 RESID 32 (T): H 8.237 8.237 8.384 -0.147 RESID 33 (E): N 123.514 123.514 123.757 -0.243 RESID 33 (E): HA 4.628 4.628 4.694 -0.066 RESID 33 (E): C 173.487 173.487 174.823 -1.336 RESID 33 (E): CA 55.456 55.456 55.168 0.288 RESID 33 (E): CB 34.099 34.099 34.229 -0.130 RESID 33 (E): H 8.970 8.970 9.070 -0.100 RESID 34 (I): N 122.095 122.095 121.107 0.988 RESID 34 (I): HA 4.735 4.735 4.835 -0.100 RESID 34 (I): C 175.620 175.620 175.252 0.368 RESID 34 (I): CA 60.047 60.047 60.009 0.038 RESID 34 (I): CB 38.657 38.657 39.316 -0.659 RESID 34 (I): H 8.505 8.505 8.579 -0.074 RESID 35 (D): N 127.840 127.840 127.661 0.179 RESID 35 (D): HA 4.773 4.773 4.862 -0.089 RESID 35 (D): C 175.804 175.804 175.569 0.235 RESID 35 (D): CA 53.235 53.235 53.530 -0.295 RESID 35 (D): CB 43.419 43.419 44.007 -0.588 RESID 35 (D): H 8.948 8.948 9.163 -0.215 RESID 36 (D): N 127.315 127.315 126.143 1.172 RESID 36 (D): HA 4.263 4.263 4.317 -0.054 RESID 36 (D): C 175.993 175.993 176.295 -0.302 RESID 36 (D): CA 55.120 55.120 54.490 0.630 RESID 36 (D): CB 39.659 39.659 40.555 -0.896 RESID 36 (D): H 9.065 9.065 8.806 0.259 RESID 37 (G): N 103.112 103.112 104.030 -0.918 RESID 37 (G): C 173.541 173.541 173.702 -0.161 RESID 37 (G): CA 45.471 45.471 45.016 0.455 RESID 37 (G): H 8.045 8.045 8.266 -0.221 RESID 38 (E): N 121.172 121.172 120.099 1.073 RESID 38 (E): HA 4.651 4.651 4.728 -0.077 RESID 38 (E): C 174.246 174.246 175.136 -0.890 RESID 38 (E): CA 54.719 54.719 54.514 0.205 RESID 38 (E): CB 32.205 32.205 32.258 -0.052 RESID 38 (E): H 7.769 7.769 7.831 -0.062 RESID 39 (V): N 123.983 123.983 122.111 1.872 RESID 39 (V): HA 4.210 4.210 4.793 -0.583 RESID 39 (V): C 174.546 174.546 175.211 -0.665 RESID 39 (V): CA 63.041 63.041 61.853 1.188 RESID 39 (V): CB 32.269 32.269 32.281 -0.012 RESID 39 (V): H 8.455 8.455 8.666 -0.211 RESID 40 (L): N 127.105 127.105 127.013 0.092 RESID 40 (L): HA 5.092 5.092 4.980 0.112 RESID 40 (L): C 175.819 175.819 175.211 0.608 RESID 40 (L): CA 53.253 53.253 54.097 -0.845 RESID 40 (L): CB 46.490 46.490 46.091 0.399 RESID 40 (L): H 8.947 8.947 9.194 -0.247 RESID 41 (Y): N 119.021 119.021 118.473 0.548 RESID 41 (Y): HA 5.107 5.107 5.020 0.087 RESID 41 (Y): C 173.968 173.968 174.317 -0.349 RESID 41 (Y): CA 56.856 56.856 57.013 -0.157 RESID 41 (Y): CB 41.142 41.142 41.565 -0.423 RESID 41 (Y): H 9.337 9.337 9.444 -0.107 RESID 42 (L): N 128.770 128.770 124.454 4.316 RESID 42 (L): HA 3.973 3.973 4.692 -0.719 RESID 42 (L): C 175.491 175.491 175.001 0.490 RESID 42 (L): CA 53.367 53.367 52.613 0.754 RESID 42 (L): CB 39.696 39.696 42.993 -3.297 RESID 42 (L): H 8.304 8.304 8.895 -0.591 RESID 43 (V): N 121.269 121.269 121.728 -0.459 RESID 43 (V): HA 4.980 4.980 4.852 0.128 RESID 43 (V): C 173.257 173.257 173.732 -0.475 RESID 43 (V): CA 58.311 58.311 59.050 -0.739 RESID 43 (V): CB 34.054 34.054 34.633 -0.579 RESID 43 (V): H 8.847 8.847 8.945 -0.098 RESID 44 (H): N 118.126 118.126 119.604 -1.478 RESID 44 (H): C 174.272 174.272 174.021 0.251 RESID 44 (H): CA 53.319 53.319 53.155 0.164 RESID 44 (H): CB 31.016 31.016 32.081 -1.065 RESID 44 (H): H 8.286 8.286 9.022 -0.736 RESID 45 (Y): N 127.711 127.711 125.467 2.244 RESID 45 (Y): HA 4.099 4.099 4.029 0.070 RESID 45 (Y): C 175.343 175.343 175.916 -0.573 RESID 45 (Y): CA 58.240 58.240 59.641 -1.401 RESID 45 (Y): CB 37.500 37.500 36.397 1.103 RESID 45 (Y): H 8.013 8.013 8.933 -0.920 RESID 46 (Y): N 121.373 121.373 121.361 0.012 RESID 46 (Y): HA 4.214 4.214 3.752 0.462 RESID 46 (Y): CA 58.945 58.945 60.719 -1.774 RESID 46 (Y): CB 38.400 38.400 36.541 1.859 RESID 46 (Y): H 7.842 7.842 7.806 0.036 RESID 47 (G): CA 45.147 45.147 45.413 -0.266 RESID 48 (W): N 121.413 121.413 118.564 2.849 RESID 48 (W): CA 55.966 55.966 55.716 0.250 RESID 48 (W): CB 30.399 30.399 31.905 -1.506 RESID 48 (W): H 8.105 8.105 7.914 0.191 RESID 50 (V): HA 4.174 4.174 3.933 0.241 RESID 50 (V): CA 62.883 62.883 64.773 -1.890 RESID 50 (V): CB 32.224 32.224 32.513 -0.289 RESID 51 (R): HA 4.118 4.118 4.092 0.026 RESID 51 (R): C 176.010 176.010 175.582 0.428 RESID 51 (R): CA 57.004 57.004 57.259 -0.255 RESID 51 (R): CB 29.934 29.934 30.912 -0.978 RESID 52 (Y): N 119.263 119.263 116.740 2.523 RESID 52 (Y): HA 4.636 4.636 4.754 -0.118 RESID 52 (Y): CA 58.000 58.000 56.981 1.018 RESID 52 (Y): CB 38.804 38.804 39.369 -0.565 RESID 52 (Y): H 7.860 7.860 7.988 -0.128 RESID 53 (D): N 122.103 122.103 117.416 4.687 RESID 53 (D): HA 4.977 4.977 4.398 0.579 RESID 53 (D): CA 55.272 55.272 56.134 -0.862 RESID 53 (D): CB 40.304 40.304 40.793 -0.489 RESID 53 (D): H 8.014 8.014 8.060 -0.046 RESID 54 (E): N 119.733 119.733 119.296 0.437 RESID 54 (E): HA 4.773 4.773 4.798 -0.025 RESID 54 (E): C 174.099 174.099 174.561 -0.462 RESID 54 (E): CA 54.878 54.878 55.646 -0.768 RESID 54 (E): CB 34.131 34.131 34.004 0.127 RESID 54 (E): H 8.018 8.018 8.191 -0.173 RESID 55 (W): N 124.675 124.675 124.677 -0.002 RESID 55 (W): HA 5.244 5.244 5.837 -0.593 RESID 55 (W): C 177.088 177.088 176.451 0.637 RESID 55 (W): CA 56.389 56.389 56.320 0.069 RESID 55 (W): CB 29.413 29.413 30.895 -1.482 RESID 55 (W): H 8.760 8.760 8.867 -0.107 RESID 56 (V): N 119.873 119.873 117.930 1.943 RESID 56 (V): HA 4.924 4.924 4.714 0.210 RESID 56 (V): C 174.866 174.866 173.904 0.962 RESID 56 (V): CA 58.968 58.968 58.880 0.088 RESID 56 (V): CB 35.861 35.861 35.223 0.638 RESID 56 (V): H 10.006 10.006 9.007 0.999 RESID 57 (K): N 120.466 120.466 124.204 -3.738 RESID 57 (K): HA 4.865 4.865 4.511 0.354 RESID 57 (K): C 178.120 178.120 177.807 0.313 RESID 57 (K): CA 56.441 56.441 56.261 0.180 RESID 57 (K): CB 34.184 34.184 34.121 0.063 RESID 57 (K): H 8.361 8.361 8.450 -0.089 RESID 58 (A): N 120.318 120.318 126.251 -5.933 RESID 58 (A): HA 4.154 4.154 4.148 0.006 RESID 58 (A): C 179.508 179.508 179.485 0.023 RESID 58 (A): CA 55.689 55.689 55.581 0.108 RESID 58 (A): CB 19.474 19.474 19.064 0.410 RESID 58 (A): H 9.064 9.064 8.611 0.453 RESID 59 (D): N 113.824 113.824 116.081 -2.257 RESID 59 (D): HA 4.537 4.537 4.550 -0.013 RESID 59 (D): C 177.499 177.499 177.341 0.158 RESID 59 (D): CA 55.653 55.653 56.305 -0.652 RESID 59 (D): CB 39.734 39.734 40.618 -0.884 RESID 59 (D): H 8.256 8.256 8.613 -0.357 RESID 60 (R): N 118.041 118.041 117.363 0.678 RESID 60 (R): HA 4.291 4.291 4.499 -0.208 RESID 60 (R): C 174.918 174.918 174.661 0.257 RESID 60 (R): CA 56.144 56.144 55.610 0.534 RESID 60 (R): CB 31.009 31.009 30.898 0.111 RESID 60 (R): H 7.931 7.931 7.932 -0.001 RESID 61 (I): N 118.787 118.787 120.562 -1.775 RESID 61 (I): HA 4.117 4.117 4.738 -0.621 RESID 61 (I): C 175.243 175.243 175.402 -0.159 RESID 61 (I): CA 60.413 60.413 60.022 0.391 RESID 61 (I): CB 38.428 38.428 40.633 -2.205 RESID 61 (I): H 7.463 7.463 7.444 0.019 RESID 62 (I): N 127.975 127.975 126.144 1.831 RESID 62 (I): HA 4.156 4.156 4.426 -0.270 RESID 62 (I): C 175.867 175.867 174.915 0.952 RESID 62 (I): CA 60.436 60.436 59.834 0.602 RESID 62 (I): CB 38.319 38.319 38.445 -0.126 RESID 62 (I): H 8.773 8.773 8.987 -0.214 RESID 63 (W): N 131.233 131.233 130.019 1.214 RESID 63 (W): HA 4.562 4.562 4.826 -0.264 RESID 63 (W): C 174.859 174.859 174.839 0.020 RESID 63 (W): CA 55.542 55.542 55.698 -0.156 RESID 63 (W): CB 28.659 28.659 29.799 -1.140 RESID 63 (W): H 8.506 8.506 8.605 -0.099 RESID 64 (P): HA 4.549 4.549 4.462 0.087 RESID 64 (P): C 176.966 176.966 175.626 1.340 RESID 64 (P): CA 63.131 63.131 63.573 -0.442 RESID 64 (P): CB 32.025 32.025 31.912 0.113 RESID 65 (L): N 121.886 121.886 124.419 -2.533 RESID 65 (L): HA 4.333 4.333 4.645 -0.312 RESID 65 (L): C 177.243 177.243 175.626 1.617 RESID 65 (L): CA 55.492 55.492 53.445 2.047 RESID 65 (L): CB 42.370 42.370 45.544 -3.174 RESID 65 (L): H 8.426 8.426 7.796 0.630 RESID 66 (D): N 120.509 120.509 121.005 -0.496 RESID 66 (D): HA 4.578 4.578 4.543 0.035 RESID 66 (D): C 176.402 176.402 175.774 0.628 RESID 66 (D): CA 54.249 54.249 55.026 -0.777 RESID 66 (D): CB 41.156 41.156 40.061 1.095 RESID 66 (D): H 8.348 8.348 8.482 -0.134 RESID 67 (K): N 121.925 121.925 124.375 -2.450 RESID 67 (K): HA 4.278 4.278 4.592 -0.314 RESID 67 (K): C 177.158 177.158 176.579 0.579 RESID 67 (K): CA 56.599 56.599 55.486 1.113 RESID 67 (K): CB 32.753 32.753 32.140 0.613 RESID 67 (K): H 8.327 8.327 8.227 0.100 RESID 68 (G): N 109.417 109.417 107.811 1.606 RESID 68 (G): C 174.413 174.413 173.726 0.687 RESID 68 (G): CA 45.623 45.623 44.863 0.760 RESID 68 (G): H 8.558 8.558 8.378 0.180 RESID 69 (L): N 120.937 120.937 121.246 -0.309 RESID 69 (L): HA 4.255 4.255 4.762 -0.507 RESID 69 (L): C 177.559 177.559 176.249 1.310 RESID 69 (L): CA 55.326 55.326 53.982 1.344 RESID 69 (L): CB 42.169 42.169 41.800 0.369 RESID 69 (L): H 7.972 7.972 7.861 0.111 RESID 70 (E): N 120.764 120.764 123.102 -2.338 RESID 70 (E): HA 4.126 4.126 4.540 -0.414 RESID 70 (E): C 176.435 176.435 176.968 -0.533 RESID 70 (E): CA 57.150 57.150 57.507 -0.357 RESID 70 (E): CB 29.859 29.859 30.422 -0.563 RESID 70 (E): H 8.443 8.443 9.034 -0.591 RESID 71 (H): N 119.554 119.554 117.688 1.866 RESID 71 (H): HA 4.598 4.598 4.800 -0.202 RESID 71 (H): C 174.001 174.001 174.748 -0.747 RESID 71 (H): CA 56.078 56.078 54.498 1.580 RESID 71 (H): CB 30.551 30.551 31.674 -1.123 RESID 71 (H): H 8.223 8.223 7.833 0.390 RESID 72 (H): N 125.509 125.509 119.606 5.903 RESID 72 (H): HA 4.414 4.414 4.552 -0.138 RESID 72 (H): C 179.225 179.225 175.223 4.002 RESID 72 (H): CA 57.363 57.363 57.770 -0.407 RESID 72 (H): CB 30.450 30.450 30.084 0.366 RESID 72 (H): H 8.101 8.101 8.901 -0.800 RESID 73 (H): HA 4.544 4.544 4.324 0.221 RESID 73 (H): CA 56.078 56.078 57.376 -1.298 RESID 73 (H): CB 30.551 30.551 28.069 2.482 RESID 74 (H): N 120.202 120.202 118.194 2.008 RESID 74 (H): HA 4.202 4.202 4.777 -0.575 RESID 74 (H): CA 56.035 56.035 55.787 0.248 RESID 74 (H): CB 30.232 30.232 31.220 -0.988 RESID 74 (H): H 8.189 8.189 8.265 -0.076 RESID 75 (H): N 120.367 120.367 124.271 -3.904 RESID 75 (H): HA 4.423 4.423 4.843 -0.420 RESID 75 (H): CA 55.515 55.515 56.451 -0.936 RESID 75 (H): CB 33.268 33.268 30.907 2.361 RESID 75 (H): H 8.258 8.258 8.604 -0.346 N HA C CA CB H RESID 3 (M): 0.973 -0.373 0.140 -0.161 -0.591 0.126 RESID 4 (E): -0.777 -0.275 -0.170 1.030 -0.788 -0.218 RESID 5 (P): ----- -0.082 0.690 0.054 0.331 ----- RESID 6 (C): -2.941 -0.201 -0.582 0.659 -4.053 0.102 RESID 7 (L): 3.524 -0.252 1.592 -0.974 1.024 -0.044 RESID 8 (T): 0.141 -0.361 -0.660 -0.391 0.500 0.278 RESID 9 (G): -2.586 ----- 0.021 -0.161 ----- -0.095 RESID 10 (T): -2.798 -0.135 -0.164 1.000 0.479 0.202 RESID 11 (K): -0.258 0.266 0.541 1.165 0.471 0.046 RESID 12 (V): -1.893 0.292 0.496 0.236 1.136 0.005 RESID 13 (K): -1.455 0.362 -0.065 0.110 -0.151 -0.671 RESID 14 (V): -3.884 0.152 1.440 -0.141 1.641 -0.172 RESID 15 (K): -2.252 0.048 1.044 1.583 -0.133 0.018 RESID 16 (Y): -0.660 -0.013 1.265 1.879 1.735 0.826 RESID 17 (G): 1.305 ----- 1.459 0.006 ----- -0.028 RESID 18 (R): -7.620 0.104 -0.674 0.122 1.161 -0.059 RESID 19 (G): -5.863 ----- 1.583 -1.000 ----- 0.280 RESID 20 (K): ----- -0.220 -0.035 1.321 -0.374 -1.636 RESID 21 (T): -6.145 0.043 0.651 -1.158 0.561 -0.147 RESID 22 (Q): 1.242 -0.597 -0.254 0.631 0.646 0.237 RESID 23 (K): 2.970 -0.033 0.281 -0.088 1.351 0.204 RESID 24 (I): -1.199 -0.099 0.088 0.189 -0.271 -0.453 RESID 25 (Y): 0.682 -0.013 2.225 1.300 2.284 -0.221 RESID 26 (E): 1.184 -0.353 0.755 2.117 -1.151 0.148 RESID 27 (A): -0.493 0.788 0.431 0.821 2.333 0.367 RESID 28 (S): -2.333 0.205 0.383 -0.450 1.784 0.305 RESID 29 (I): -2.764 0.265 0.401 0.499 1.725 -0.369 RESID 30 (K): -1.040 -0.096 0.223 0.649 -1.298 0.988 RESID 31 (S): -1.163 -0.067 0.235 -0.265 -1.331 -0.642 RESID 32 (T): -2.993 0.749 -0.507 -0.538 1.389 -0.147 RESID 33 (E): -0.243 -0.066 -1.336 0.288 -0.130 -0.100 RESID 34 (I): 0.988 -0.100 0.368 0.038 -0.659 -0.074 RESID 35 (D): 0.179 -0.089 0.235 -0.295 -0.588 -0.215 RESID 36 (D): 1.172 -0.054 -0.302 0.630 -0.896 0.259 RESID 37 (G): -0.918 ----- -0.161 0.455 ----- -0.221 RESID 38 (E): 1.073 -0.077 -0.890 0.205 -0.052 -0.062 RESID 39 (V): 1.872 -0.583 -0.665 1.188 -0.012 -0.211 RESID 40 (L): 0.092 0.112 0.608 -0.845 0.399 -0.247 RESID 41 (Y): 0.548 0.087 -0.349 -0.157 -0.423 -0.107 RESID 42 (L): 4.316 -0.719 0.490 0.754 -3.297 -0.591 RESID 43 (V): -0.459 0.128 -0.475 -0.739 -0.579 -0.098 RESID 44 (H): -1.478 ----- 0.251 0.164 -1.065 -0.736 RESID 45 (Y): 2.244 0.070 -0.573 -1.401 1.103 -0.920 RESID 46 (Y): 0.012 0.462 ----- -1.774 1.859 0.036 RESID 47 (G): ----- ----- ----- -0.266 ----- ----- RESID 48 (W): 2.849 ----- ----- 0.250 -1.506 0.191 RESID 50 (V): ----- 0.241 ----- -1.890 -0.289 ----- RESID 51 (R): ----- 0.026 0.428 -0.255 -0.978 ----- RESID 52 (Y): 2.523 -0.118 ----- 1.018 -0.565 -0.128 RESID 53 (D): 4.687 0.579 ----- -0.862 -0.489 -0.046 RESID 54 (E): 0.437 -0.025 -0.462 -0.768 0.127 -0.173 RESID 55 (W): -0.002 -0.593 0.637 0.069 -1.482 -0.107 RESID 56 (V): 1.943 0.210 0.962 0.088 0.638 0.999 RESID 57 (K): -3.738 0.354 0.313 0.180 0.063 -0.089 RESID 58 (A): -5.933 0.006 0.023 0.108 0.410 0.453 RESID 59 (D): -2.257 -0.013 0.158 -0.652 -0.884 -0.357 RESID 60 (R): 0.678 -0.208 0.257 0.534 0.111 -0.001 RESID 61 (I): -1.775 -0.621 -0.159 0.391 -2.205 0.019 RESID 62 (I): 1.831 -0.270 0.952 0.602 -0.126 -0.214 RESID 63 (W): 1.214 -0.264 0.020 -0.156 -1.140 -0.099 RESID 64 (P): ----- 0.087 1.340 -0.442 0.113 ----- RESID 65 (L): -2.533 -0.312 1.617 2.047 -3.174 0.630 RESID 66 (D): -0.496 0.035 0.628 -0.777 1.095 -0.134 RESID 67 (K): -2.450 -0.314 0.579 1.113 0.613 0.100 RESID 68 (G): 1.606 ----- 0.687 0.760 ----- 0.180 RESID 69 (L): -0.309 -0.507 1.310 1.344 0.369 0.111 RESID 70 (E): -2.338 -0.414 -0.533 -0.357 -0.563 -0.591 RESID 71 (H): 1.866 -0.202 -0.747 1.580 -1.123 0.390 RESID 72 (H): 5.903 -0.138 4.002 -0.407 0.366 -0.800 RESID 73 (H): ----- 0.221 ----- -1.298 2.482 ----- RESID 74 (H): 2.008 -0.575 ----- 0.248 -0.988 -0.076 RESID 75 (H): -3.904 -0.420 ----- -0.936 2.361 -0.346 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 66 Average Difference: 0.474 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 76 Average Difference: 0.033 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 64 Average Difference: -0.369 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 73 Average Difference: -0.143 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 67 Average Difference: 0.018 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 67 Average Difference: 0.060 +/- 0.415 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 121.539 121.539 121.420 0.119 RESID 2 (D): HA 4.555 4.555 4.492 0.063 RESID 2 (D): C 176.030 176.030 175.129 0.901 RESID 2 (D): CA 54.553 54.553 55.099 -0.546 RESID 2 (D): CB 41.304 41.304 40.667 0.637 RESID 2 (D): H 8.515 8.515 8.150 0.365 RESID 3 (M): N 120.469 120.469 116.271 4.198 RESID 3 (M): HA 4.472 4.472 4.649 -0.177 RESID 3 (M): C 176.040 176.040 174.829 1.211 RESID 3 (M): CA 55.373 55.373 54.934 0.440 RESID 3 (M): CB 33.196 33.196 34.503 -1.307 RESID 3 (M): H 8.340 8.340 7.751 0.589 RESID 4 (E): N 123.512 123.512 121.495 2.017 RESID 4 (E): HA 4.538 4.538 4.737 -0.199 RESID 4 (E): C 174.592 174.592 174.758 -0.166 RESID 4 (E): CA 54.554 54.554 54.233 0.321 RESID 4 (E): CB 29.646 29.646 30.110 -0.464 RESID 4 (E): H 8.424 8.424 8.460 -0.036 RESID 5 (P): HA 4.402 4.402 4.347 0.055 RESID 5 (P): C 176.669 176.669 176.459 0.210 RESID 5 (P): CA 63.491 63.491 63.134 0.357 RESID 5 (P): CB 32.002 32.002 31.177 0.825 RESID 6 (C): N 119.970 119.970 119.688 0.282 RESID 6 (C): HA 4.522 4.522 4.175 0.347 RESID 6 (C): C 175.020 175.020 174.912 0.108 RESID 6 (C): CA 58.662 58.662 59.583 -0.921 RESID 6 (C): CB 27.638 27.638 27.120 0.518 RESID 6 (C): H 8.539 8.539 8.268 0.271 RESID 7 (L): N 125.146 125.146 115.755 9.391 RESID 7 (L): HA 4.433 4.433 4.440 -0.007 RESID 7 (L): C 178.244 178.244 177.433 0.811 RESID 7 (L): CA 55.361 55.361 56.679 -1.318 RESID 7 (L): CB 42.687 42.687 41.593 1.093 RESID 7 (L): H 8.649 8.649 8.405 0.244 RESID 8 (T): N 116.760 116.760 116.153 0.607 RESID 8 (T): HA 3.966 3.966 4.544 -0.578 RESID 8 (T): C 175.108 175.108 175.994 -0.886 RESID 8 (T): CA 64.244 64.244 64.290 -0.046 RESID 8 (T): CB 69.071 69.071 68.255 0.816 RESID 8 (T): H 8.124 8.124 7.619 0.505 RESID 9 (G): N 113.810 113.810 116.341 -2.531 RESID 9 (G): C 174.510 174.510 174.637 -0.127 RESID 9 (G): CA 45.012 45.012 44.857 0.155 RESID 9 (G): H 9.095 9.095 8.848 0.247 RESID 10 (T): N 116.938 116.938 120.685 -3.747 RESID 10 (T): HA 4.179 4.179 4.394 -0.215 RESID 10 (T): C 173.450 173.450 174.025 -0.575 RESID 10 (T): CA 64.192 64.192 63.644 0.548 RESID 10 (T): CB 70.093 70.093 69.511 0.582 RESID 10 (T): H 8.002 8.002 7.762 0.240 RESID 11 (K): N 127.263 127.263 127.686 -0.423 RESID 11 (K): HA 4.826 4.826 4.947 -0.121 RESID 11 (K): C 176.157 176.157 175.959 0.198 RESID 11 (K): CA 56.741 56.741 54.938 1.803 RESID 11 (K): CB 32.555 32.555 33.784 -1.229 RESID 11 (K): H 8.514 8.514 8.409 0.105 RESID 12 (V): N 116.892 116.892 114.371 2.521 RESID 12 (V): HA 4.590 4.590 4.554 0.036 RESID 12 (V): C 174.476 174.476 174.165 0.311 RESID 12 (V): CA 59.212 59.212 59.014 0.198 RESID 12 (V): CB 35.544 35.544 35.242 0.302 RESID 12 (V): H 8.738 8.738 9.006 -0.268 RESID 13 (K): N 118.427 118.427 120.305 -1.878 RESID 13 (K): HA 5.123 5.123 5.243 -0.120 RESID 13 (K): C 174.853 174.853 175.399 -0.546 RESID 13 (K): CA 54.983 54.983 54.219 0.764 RESID 13 (K): CB 35.787 35.787 34.664 1.123 RESID 13 (K): H 7.677 7.677 8.242 -0.565 RESID 14 (V): N 120.913 120.913 123.927 -3.014 RESID 14 (V): HA 4.826 4.826 4.743 0.083 RESID 14 (V): C 175.645 175.645 174.625 1.020 RESID 14 (V): CA 60.391 60.391 60.535 -0.145 RESID 14 (V): CB 36.027 36.027 33.908 2.119 RESID 14 (V): H 9.178 9.178 9.277 -0.099 RESID 15 (K): N 125.862 125.862 129.407 -3.545 RESID 15 (K): HA 4.582 4.582 5.028 -0.446 RESID 15 (K): C 175.430 175.430 174.545 0.885 RESID 15 (K): CA 56.691 56.691 55.087 1.604 RESID 15 (K): CB 33.764 33.764 33.708 0.056 RESID 15 (K): H 9.010 9.010 9.234 -0.224 RESID 16 (Y): N 127.499 127.499 127.818 -0.319 RESID 16 (Y): HA 4.638 4.638 4.750 -0.112 RESID 16 (Y): C 175.096 175.096 173.828 1.268 RESID 16 (Y): CA 58.348 58.348 57.862 0.486 RESID 16 (Y): CB 42.493 42.493 42.501 -0.008 RESID 16 (Y): H 9.305 9.305 9.448 -0.143 RESID 17 (G): N 115.501 115.501 114.668 0.833 RESID 17 (G): C 173.380 173.380 171.927 1.453 RESID 17 (G): CA 44.216 44.216 45.499 -1.283 RESID 17 (G): H 8.383 8.383 7.650 0.733 RESID 18 (R): N 117.847 117.847 121.299 -3.452 RESID 18 (R): HA 4.605 4.605 4.651 -0.046 RESID 18 (R): C 175.941 175.941 177.301 -1.360 RESID 18 (R): CA 55.340 55.340 54.893 0.447 RESID 18 (R): CB 33.186 33.186 30.113 3.073 RESID 18 (R): H 8.305 8.305 8.554 -0.249 RESID 19 (G): N 110.572 110.572 116.676 -6.104 RESID 19 (G): C 176.227 176.227 174.800 1.427 RESID 19 (G): CA 45.890 45.890 46.640 -0.750 RESID 19 (G): H 8.857 8.857 8.731 0.126 RESID 20 (K): HA 4.184 4.184 4.439 -0.255 RESID 20 (K): C 177.694 177.694 177.351 0.343 RESID 20 (K): CA 58.379 58.379 56.163 2.216 RESID 20 (K): CB 32.493 32.493 32.946 -0.453 RESID 20 (K): H 6.723 6.723 8.421 -1.698 RESID 21 (T): N 108.329 108.329 117.025 -8.696 RESID 21 (T): HA 4.437 4.437 4.323 0.114 RESID 21 (T): C 173.999 173.999 174.040 -0.041 RESID 21 (T): CA 60.895 60.895 62.140 -1.245 RESID 21 (T): CB 68.907 68.907 68.712 0.195 RESID 21 (T): H 7.839 7.839 7.621 0.218 RESID 22 (Q): N 123.126 123.126 122.769 0.357 RESID 22 (Q): HA 4.430 4.430 4.223 0.207 RESID 22 (Q): C 175.190 175.190 174.718 0.472 RESID 22 (Q): CA 56.795 56.795 55.896 0.899 RESID 22 (Q): CB 31.031 31.031 28.311 2.720 RESID 22 (Q): H 7.503 7.503 7.864 -0.361 RESID 23 (K): N 126.763 126.763 126.742 0.021 RESID 23 (K): HA 4.537 4.537 4.443 0.094 RESID 23 (K): C 174.087 174.087 174.668 -0.581 RESID 23 (K): CA 54.444 54.444 53.650 0.794 RESID 23 (K): CB 36.495 36.495 34.988 1.507 RESID 23 (K): H 8.937 8.937 7.994 0.943 RESID 24 (I): N 120.287 120.287 121.980 -1.693 RESID 24 (I): HA 4.750 4.750 5.142 -0.392 RESID 24 (I): C 175.772 175.772 176.008 -0.236 RESID 24 (I): CA 59.920 59.920 59.581 0.339 RESID 24 (I): CB 39.254 39.254 39.591 -0.337 RESID 24 (I): H 7.980 7.980 8.217 -0.237 RESID 25 (Y): N 126.020 126.020 125.353 0.667 RESID 25 (Y): HA 5.071 5.071 4.999 0.072 RESID 25 (Y): C 175.859 175.859 174.745 1.114 RESID 25 (Y): CA 55.860 55.860 55.555 0.305 RESID 25 (Y): CB 42.467 42.467 42.651 -0.184 RESID 25 (Y): H 8.885 8.885 9.371 -0.486 RESID 26 (E): N 121.186 121.186 120.447 0.739 RESID 26 (E): HA 4.642 4.642 5.410 -0.768 RESID 26 (E): C 176.001 176.001 175.396 0.605 RESID 26 (E): CA 57.128 57.128 55.659 1.469 RESID 26 (E): CB 30.723 30.723 32.136 -1.413 RESID 26 (E): H 8.915 8.915 9.325 -0.410 RESID 27 (A): N 125.281 125.281 128.226 -2.945 RESID 27 (A): HA 4.970 4.970 5.237 -0.267 RESID 27 (A): C 175.178 175.178 175.299 -0.121 RESID 27 (A): CA 51.315 51.315 50.722 0.593 RESID 27 (A): CB 24.655 24.655 23.120 1.535 RESID 27 (A): H 8.834 8.834 9.295 -0.461 RESID 28 (S): N 112.133 112.133 114.981 -2.848 RESID 28 (S): HA 5.328 5.328 5.434 -0.106 RESID 28 (S): C 174.404 174.404 174.493 -0.089 RESID 28 (S): CA 56.133 56.133 56.263 -0.130 RESID 28 (S): CB 66.075 66.075 64.796 1.279 RESID 28 (S): H 8.529 8.529 8.827 -0.298 RESID 29 (I): N 122.044 122.044 123.528 -1.484 RESID 29 (I): HA 4.142 4.142 4.157 -0.015 RESID 29 (I): C 176.473 176.473 176.243 0.230 RESID 29 (I): CA 61.561 61.561 60.895 0.666 RESID 29 (I): CB 38.024 38.024 36.497 1.527 RESID 29 (I): H 8.431 8.431 9.112 -0.681 RESID 30 (K): N 128.795 128.795 127.546 1.249 RESID 30 (K): HA 4.410 4.410 4.303 0.107 RESID 30 (K): C 176.559 176.559 176.319 0.240 RESID 30 (K): CA 57.009 57.009 56.857 0.152 RESID 30 (K): CB 33.881 33.881 34.700 -0.819 RESID 30 (K): H 9.687 9.687 9.046 0.641 RESID 31 (S): N 111.044 111.044 110.916 0.128 RESID 31 (S): HA 4.671 4.671 4.807 -0.136 RESID 31 (S): C 172.457 172.457 172.475 -0.018 RESID 31 (S): CA 57.353 57.353 57.597 -0.244 RESID 31 (S): CB 64.824 64.824 66.133 -1.309 RESID 31 (S): H 7.537 7.537 7.777 -0.240 RESID 32 (T): N 113.911 113.911 114.857 -0.946 RESID 32 (T): HA 5.564 5.564 5.074 0.490 RESID 32 (T): C 173.003 173.003 172.481 0.522 RESID 32 (T): CA 60.589 60.589 60.976 -0.387 RESID 32 (T): CB 72.217 72.217 70.401 1.816 RESID 32 (T): H 8.237 8.237 8.261 -0.024 RESID 33 (E): N 123.514 123.514 121.457 2.057 RESID 33 (E): HA 4.628 4.628 4.747 -0.119 RESID 33 (E): C 173.487 173.487 174.476 -0.989 RESID 33 (E): CA 55.456 55.456 55.125 0.331 RESID 33 (E): CB 34.099 34.099 33.315 0.784 RESID 33 (E): H 8.970 8.970 9.106 -0.136 RESID 34 (I): N 122.095 122.095 121.879 0.216 RESID 34 (I): HA 4.735 4.735 4.825 -0.090 RESID 34 (I): C 175.620 175.620 174.891 0.729 RESID 34 (I): CA 60.047 60.047 60.397 -0.350 RESID 34 (I): CB 38.657 38.657 39.237 -0.580 RESID 34 (I): H 8.505 8.505 8.618 -0.113 RESID 35 (D): N 127.840 127.840 128.153 -0.313 RESID 35 (D): HA 4.773 4.773 4.765 0.008 RESID 35 (D): C 175.804 175.804 175.875 -0.071 RESID 35 (D): CA 53.235 53.235 53.321 -0.086 RESID 35 (D): CB 43.419 43.419 43.601 -0.182 RESID 35 (D): H 8.948 8.948 8.838 0.110 RESID 36 (D): N 127.315 127.315 125.686 1.629 RESID 36 (D): HA 4.263 4.263 4.364 -0.101 RESID 36 (D): C 175.993 175.993 176.160 -0.167 RESID 36 (D): CA 55.120 55.120 54.569 0.551 RESID 36 (D): CB 39.659 39.659 40.685 -1.026 RESID 36 (D): H 9.065 9.065 8.819 0.246 RESID 37 (G): N 103.112 103.112 103.773 -0.661 RESID 37 (G): C 173.541 173.541 173.709 -0.168 RESID 37 (G): CA 45.471 45.471 45.081 0.390 RESID 37 (G): H 8.045 8.045 8.287 -0.242 RESID 38 (E): N 121.172 121.172 119.949 1.223 RESID 38 (E): HA 4.651 4.651 4.707 -0.056 RESID 38 (E): C 174.246 174.246 174.985 -0.739 RESID 38 (E): CA 54.719 54.719 54.624 0.095 RESID 38 (E): CB 32.205 32.205 32.056 0.149 RESID 38 (E): H 7.769 7.769 7.722 0.047 RESID 39 (V): N 123.983 123.983 121.724 2.259 RESID 39 (V): HA 4.210 4.210 4.530 -0.320 RESID 39 (V): C 174.546 174.546 175.225 -0.679 RESID 39 (V): CA 63.041 63.041 61.947 1.094 RESID 39 (V): CB 32.269 32.269 32.243 0.026 RESID 39 (V): H 8.455 8.455 8.768 -0.313 RESID 40 (L): N 127.105 127.105 126.802 0.303 RESID 40 (L): HA 5.092 5.092 5.188 -0.096 RESID 40 (L): C 175.819 175.819 176.661 -0.842 RESID 40 (L): CA 53.253 53.253 53.764 -0.511 RESID 40 (L): CB 46.490 46.490 43.293 3.197 RESID 40 (L): H 8.947 8.947 9.045 -0.098 RESID 41 (Y): N 119.021 119.021 123.077 -4.056 RESID 41 (Y): HA 5.107 5.107 4.915 0.192 RESID 41 (Y): C 173.968 173.968 174.197 -0.229 RESID 41 (Y): CA 56.856 56.856 57.297 -0.442 RESID 41 (Y): CB 41.142 41.142 41.922 -0.780 RESID 41 (Y): H 9.337 9.337 9.702 -0.365 RESID 42 (L): N 128.770 128.770 124.800 3.970 RESID 42 (L): HA 3.973 3.973 4.230 -0.257 RESID 42 (L): C 175.491 175.491 174.571 0.920 RESID 42 (L): CA 53.367 53.367 52.793 0.574 RESID 42 (L): CB 39.696 39.696 42.765 -3.069 RESID 42 (L): H 8.304 8.304 8.905 -0.601 RESID 43 (V): N 121.269 121.269 122.742 -1.473 RESID 43 (V): HA 4.980 4.980 5.112 -0.132 RESID 43 (V): C 173.257 173.257 173.647 -0.390 RESID 43 (V): CA 58.311 58.311 59.029 -0.717 RESID 43 (V): CB 34.054 34.054 35.067 -1.013 RESID 43 (V): H 8.847 8.847 8.896 -0.049 RESID 44 (H): N 118.126 118.126 119.039 -0.913 RESID 44 (H): C 174.272 174.272 174.680 -0.408 RESID 44 (H): CA 53.319 53.319 52.440 0.879 RESID 44 (H): CB 31.016 31.016 32.044 -1.028 RESID 44 (H): H 8.286 8.286 9.093 -0.807 RESID 45 (Y): N 127.711 127.711 123.456 4.255 RESID 45 (Y): HA 4.099 4.099 4.668 -0.569 RESID 45 (Y): C 175.343 175.343 175.674 -0.331 RESID 45 (Y): CA 58.240 58.240 58.429 -0.189 RESID 45 (Y): CB 37.500 37.500 38.260 -0.760 RESID 45 (Y): H 8.013 8.013 8.295 -0.282 RESID 46 (Y): N 121.373 121.373 120.112 1.261 RESID 46 (Y): HA 4.214 4.214 4.996 -0.782 RESID 46 (Y): CA 58.945 58.945 56.502 2.443 RESID 46 (Y): CB 38.400 38.400 40.347 -1.947 RESID 46 (Y): H 7.842 7.842 8.144 -0.302 RESID 47 (G): CA 45.147 45.147 44.608 0.539 RESID 48 (W): N 121.413 121.413 121.413 0.000 RESID 48 (W): CA 55.966 55.966 55.996 -0.030 RESID 48 (W): CB 30.399 30.399 30.198 0.201 RESID 48 (W): H 8.105 8.105 7.980 0.125 RESID 50 (V): HA 4.174 4.174 4.354 -0.180 RESID 50 (V): CA 62.883 62.883 64.417 -1.534 RESID 50 (V): CB 32.224 32.224 32.418 -0.194 RESID 51 (R): HA 4.118 4.118 4.189 -0.071 RESID 51 (R): C 176.010 176.010 176.476 -0.466 RESID 51 (R): CA 57.004 57.004 57.136 -0.132 RESID 51 (R): CB 29.934 29.934 29.477 0.457 RESID 52 (Y): N 119.263 119.263 122.678 -3.415 RESID 52 (Y): HA 4.636 4.636 4.484 0.152 RESID 52 (Y): CA 58.000 58.000 57.905 0.095 RESID 52 (Y): CB 38.804 38.804 37.495 1.309 RESID 52 (Y): H 7.860 7.860 7.989 -0.129 RESID 53 (D): N 122.103 122.103 122.296 -0.193 RESID 53 (D): HA 4.977 4.977 5.381 -0.404 RESID 53 (D): CA 55.272 55.272 52.179 3.093 RESID 53 (D): CB 40.304 40.304 43.521 -3.217 RESID 53 (D): H 8.014 8.014 8.049 -0.035 RESID 54 (E): N 119.733 119.733 122.519 -2.786 RESID 54 (E): HA 4.773 4.773 4.684 0.089 RESID 54 (E): C 174.099 174.099 174.120 -0.021 RESID 54 (E): CA 54.878 54.878 54.669 0.209 RESID 54 (E): CB 34.131 34.131 33.986 0.145 RESID 54 (E): H 8.018 8.018 8.745 -0.727 RESID 55 (W): N 124.675 124.675 121.991 2.684 RESID 55 (W): HA 5.244 5.244 5.671 -0.427 RESID 55 (W): C 177.088 177.088 175.969 1.119 RESID 55 (W): CA 56.389 56.389 56.382 0.007 RESID 55 (W): CB 29.413 29.413 30.751 -1.338 RESID 55 (W): H 8.760 8.760 8.582 0.178 RESID 56 (V): N 119.873 119.873 115.643 4.230 RESID 56 (V): HA 4.924 4.924 4.771 0.153 RESID 56 (V): C 174.866 174.866 173.635 1.231 RESID 56 (V): CA 58.968 58.968 58.799 0.169 RESID 56 (V): CB 35.861 35.861 35.224 0.637 RESID 56 (V): H 10.006 10.006 8.999 1.007 RESID 57 (K): N 120.466 120.466 120.664 -0.198 RESID 57 (K): HA 4.865 4.865 5.104 -0.239 RESID 57 (K): C 178.120 178.120 177.924 0.196 RESID 57 (K): CA 56.441 56.441 54.953 1.488 RESID 57 (K): CB 34.184 34.184 35.220 -1.036 RESID 57 (K): H 8.361 8.361 8.411 -0.050 RESID 58 (A): N 120.318 120.318 126.768 -6.450 RESID 58 (A): HA 4.154 4.154 4.269 -0.115 RESID 58 (A): C 179.508 179.508 179.783 -0.275 RESID 58 (A): CA 55.689 55.689 55.681 0.008 RESID 58 (A): CB 19.474 19.474 18.851 0.623 RESID 58 (A): H 9.064 9.064 8.846 0.218 RESID 59 (D): N 113.824 113.824 116.045 -2.221 RESID 59 (D): HA 4.537 4.537 4.470 0.067 RESID 59 (D): C 177.499 177.499 177.400 0.099 RESID 59 (D): CA 55.653 55.653 56.840 -1.187 RESID 59 (D): CB 39.734 39.734 40.396 -0.662 RESID 59 (D): H 8.256 8.256 8.828 -0.572 RESID 60 (R): N 118.041 118.041 115.630 2.411 RESID 60 (R): HA 4.291 4.291 4.519 -0.228 RESID 60 (R): C 174.918 174.918 175.260 -0.342 RESID 60 (R): CA 56.144 56.144 54.572 1.572 RESID 60 (R): CB 31.009 31.009 30.425 0.584 RESID 60 (R): H 7.931 7.931 8.025 -0.094 RESID 61 (I): N 118.787 118.787 120.857 -2.070 RESID 61 (I): HA 4.117 4.117 4.859 -0.742 RESID 61 (I): C 175.243 175.243 175.700 -0.457 RESID 61 (I): CA 60.413 60.413 60.206 0.207 RESID 61 (I): CB 38.428 38.428 40.155 -1.727 RESID 61 (I): H 7.463 7.463 7.506 -0.043 RESID 62 (I): N 127.975 127.975 126.466 1.509 RESID 62 (I): HA 4.156 4.156 4.443 -0.287 RESID 62 (I): C 175.867 175.867 174.989 0.878 RESID 62 (I): CA 60.436 60.436 59.823 0.613 RESID 62 (I): CB 38.319 38.319 38.322 -0.002 RESID 62 (I): H 8.773 8.773 8.985 -0.212 RESID 63 (W): N 131.233 131.233 130.332 0.901 RESID 63 (W): HA 4.562 4.562 4.840 -0.278 RESID 63 (W): C 174.859 174.859 174.594 0.265 RESID 63 (W): CA 55.542 55.542 55.710 -0.168 RESID 63 (W): CB 28.659 28.659 29.335 -0.676 RESID 63 (W): H 8.506 8.506 8.563 -0.057 RESID 64 (P): HA 4.549 4.549 4.448 0.101 RESID 64 (P): C 176.966 176.966 175.811 1.155 RESID 64 (P): CA 63.131 63.131 63.497 -0.366 RESID 64 (P): CB 32.025 32.025 31.840 0.185 RESID 65 (L): N 121.886 121.886 126.360 -4.474 RESID 65 (L): HA 4.333 4.333 4.381 -0.048 RESID 65 (L): C 177.243 177.243 176.614 0.629 RESID 65 (L): CA 55.492 55.492 54.739 0.753 RESID 65 (L): CB 42.370 42.370 43.987 -1.617 RESID 65 (L): H 8.426 8.426 7.923 0.503 RESID 66 (D): N 120.509 120.509 122.226 -1.717 RESID 66 (D): HA 4.578 4.578 4.346 0.232 RESID 66 (D): C 176.402 176.402 175.650 0.752 RESID 66 (D): CA 54.249 54.249 56.225 -1.976 RESID 66 (D): CB 41.156 41.156 40.471 0.685 RESID 66 (D): H 8.348 8.348 8.754 -0.406 RESID 67 (K): N 121.925 121.925 122.188 -0.263 RESID 67 (K): HA 4.278 4.278 4.348 -0.070 RESID 67 (K): C 177.158 177.158 177.550 -0.392 RESID 67 (K): CA 56.599 56.599 56.089 0.510 RESID 67 (K): CB 32.753 32.753 32.112 0.641 RESID 67 (K): H 8.327 8.327 8.130 0.197 RESID 68 (G): N 109.417 109.417 110.751 -1.334 RESID 68 (G): C 174.413 174.413 173.815 0.598 RESID 68 (G): CA 45.623 45.623 44.635 0.988 RESID 68 (G): H 8.558 8.558 8.694 -0.136 RESID 69 (L): N 120.937 120.937 125.456 -4.519 RESID 69 (L): HA 4.255 4.255 4.151 0.104 RESID 69 (L): C 177.559 177.559 176.680 0.879 RESID 69 (L): CA 55.326 55.326 55.112 0.214 RESID 69 (L): CB 42.169 42.169 41.386 0.782 RESID 69 (L): H 7.972 7.972 7.741 0.231 RESID 70 (E): N 120.764 120.764 121.334 -0.570 RESID 70 (E): HA 4.126 4.126 4.040 0.086 RESID 70 (E): C 176.435 176.435 174.720 1.715 RESID 70 (E): CA 57.150 57.150 56.754 0.396 RESID 70 (E): CB 29.859 29.859 29.808 0.051 RESID 70 (E): H 8.443 8.443 8.193 0.250 RESID 71 (H): N 119.554 119.554 120.000 -0.446 RESID 71 (H): HA 4.598 4.598 4.965 -0.367 RESID 71 (H): C 174.001 174.001 175.148 -1.147 RESID 71 (H): CA 56.078 56.078 55.417 0.661 RESID 71 (H): CB 30.551 30.551 29.706 0.846 RESID 71 (H): H 8.223 8.223 8.462 -0.239 RESID 72 (H): N 125.509 125.509 118.554 6.955 RESID 72 (H): HA 4.414 4.414 4.342 0.072 RESID 72 (H): C 179.225 179.225 175.631 3.594 RESID 72 (H): CA 57.363 57.363 58.064 -0.701 RESID 72 (H): CB 30.450 30.450 30.151 0.299 RESID 72 (H): H 8.101 8.101 8.300 -0.199 RESID 73 (H): HA 4.544 4.544 4.672 -0.128 RESID 73 (H): CA 56.078 56.078 55.856 0.222 RESID 73 (H): CB 30.551 30.551 31.215 -0.663 RESID 74 (H): N 120.202 120.202 125.449 -5.247 RESID 74 (H): HA 4.202 4.202 4.756 -0.554 RESID 74 (H): CA 56.035 56.035 56.559 -0.524 RESID 74 (H): CB 30.232 30.232 29.813 0.419 RESID 74 (H): H 8.189 8.189 8.926 -0.737 RESID 75 (H): N 120.367 120.367 112.747 7.620 RESID 75 (H): HA 4.423 4.423 4.549 -0.126 RESID 75 (H): CA 55.515 55.515 55.016 0.499 RESID 75 (H): CB 33.268 33.268 30.771 2.497 RESID 75 (H): H 8.258 8.258 7.929 0.329 N HA C CA CB H RESID 3 (M): 4.198 -0.177 1.211 0.440 -1.307 0.589 RESID 4 (E): 2.017 -0.199 -0.166 0.321 -0.464 -0.036 RESID 5 (P): ----- 0.055 0.210 0.357 0.825 ----- RESID 6 (C): 0.282 0.347 0.108 -0.921 0.518 0.271 RESID 7 (L): 9.391 -0.007 0.811 -1.318 1.093 0.244 RESID 8 (T): 0.607 -0.578 -0.886 -0.046 0.816 0.505 RESID 9 (G): -2.531 ----- -0.127 0.155 ----- 0.247 RESID 10 (T): -3.747 -0.215 -0.575 0.548 0.582 0.240 RESID 11 (K): -0.423 -0.121 0.198 1.803 -1.229 0.105 RESID 12 (V): 2.521 0.036 0.311 0.198 0.302 -0.268 RESID 13 (K): -1.878 -0.120 -0.546 0.764 1.123 -0.565 RESID 14 (V): -3.014 0.083 1.020 -0.145 2.119 -0.099 RESID 15 (K): -3.545 -0.446 0.885 1.604 0.056 -0.224 RESID 16 (Y): -0.319 -0.112 1.268 0.486 -0.008 -0.143 RESID 17 (G): 0.833 ----- 1.453 -1.283 ----- 0.733 RESID 18 (R): -3.452 -0.046 -1.360 0.447 3.073 -0.249 RESID 19 (G): -6.104 ----- 1.427 -0.750 ----- 0.126 RESID 20 (K): ----- -0.255 0.343 2.216 -0.453 -1.698 RESID 21 (T): -8.696 0.114 -0.041 -1.245 0.195 0.218 RESID 22 (Q): 0.357 0.207 0.472 0.899 2.720 -0.361 RESID 23 (K): 0.021 0.094 -0.581 0.794 1.507 0.943 RESID 24 (I): -1.693 -0.392 -0.236 0.339 -0.337 -0.237 RESID 25 (Y): 0.667 0.072 1.114 0.305 -0.184 -0.486 RESID 26 (E): 0.739 -0.768 0.605 1.469 -1.413 -0.410 RESID 27 (A): -2.945 -0.267 -0.121 0.593 1.535 -0.461 RESID 28 (S): -2.848 -0.106 -0.089 -0.130 1.279 -0.298 RESID 29 (I): -1.484 -0.015 0.230 0.666 1.527 -0.681 RESID 30 (K): 1.249 0.107 0.240 0.152 -0.819 0.641 RESID 31 (S): 0.128 -0.136 -0.018 -0.244 -1.309 -0.240 RESID 32 (T): -0.946 0.490 0.522 -0.387 1.816 -0.024 RESID 33 (E): 2.057 -0.119 -0.989 0.331 0.784 -0.136 RESID 34 (I): 0.216 -0.090 0.729 -0.350 -0.580 -0.113 RESID 35 (D): -0.313 0.008 -0.071 -0.086 -0.182 0.110 RESID 36 (D): 1.629 -0.101 -0.167 0.551 -1.026 0.246 RESID 37 (G): -0.661 ----- -0.168 0.390 ----- -0.242 RESID 38 (E): 1.223 -0.056 -0.739 0.095 0.149 0.047 RESID 39 (V): 2.259 -0.320 -0.679 1.094 0.026 -0.313 RESID 40 (L): 0.303 -0.096 -0.842 -0.511 3.197 -0.098 RESID 41 (Y): -4.056 0.192 -0.229 -0.442 -0.780 -0.365 RESID 42 (L): 3.970 -0.257 0.920 0.574 -3.069 -0.601 RESID 43 (V): -1.473 -0.132 -0.390 -0.717 -1.013 -0.049 RESID 44 (H): -0.913 ----- -0.408 0.879 -1.028 -0.807 RESID 45 (Y): 4.255 -0.569 -0.331 -0.189 -0.760 -0.282 RESID 46 (Y): 1.261 -0.782 ----- 2.443 -1.947 -0.302 RESID 47 (G): ----- ----- ----- 0.539 ----- ----- RESID 48 (W): 0.000 ----- ----- -0.030 0.201 0.125 RESID 50 (V): ----- -0.180 ----- -1.534 -0.194 ----- RESID 51 (R): ----- -0.071 -0.466 -0.132 0.457 ----- RESID 52 (Y): -3.415 0.152 ----- 0.095 1.309 -0.129 RESID 53 (D): -0.193 -0.404 ----- 3.093 -3.217 -0.035 RESID 54 (E): -2.786 0.089 -0.021 0.209 0.145 -0.727 RESID 55 (W): 2.684 -0.427 1.119 0.007 -1.338 0.178 RESID 56 (V): 4.230 0.153 1.231 0.169 0.637 1.007 RESID 57 (K): -0.198 -0.239 0.196 1.488 -1.036 -0.050 RESID 58 (A): -6.450 -0.115 -0.275 0.008 0.623 0.218 RESID 59 (D): -2.221 0.067 0.099 -1.187 -0.662 -0.572 RESID 60 (R): 2.411 -0.228 -0.342 1.572 0.584 -0.094 RESID 61 (I): -2.070 -0.742 -0.457 0.207 -1.727 -0.043 RESID 62 (I): 1.509 -0.287 0.878 0.613 -0.002 -0.212 RESID 63 (W): 0.901 -0.278 0.265 -0.168 -0.676 -0.057 RESID 64 (P): ----- 0.101 1.155 -0.366 0.185 ----- RESID 65 (L): -4.474 -0.048 0.629 0.753 -1.617 0.503 RESID 66 (D): -1.717 0.232 0.752 -1.976 0.685 -0.406 RESID 67 (K): -0.263 -0.070 -0.392 0.510 0.641 0.197 RESID 68 (G): -1.334 ----- 0.598 0.988 ----- -0.136 RESID 69 (L): -4.519 0.104 0.879 0.214 0.782 0.231 RESID 70 (E): -0.570 0.086 1.715 0.396 0.051 0.250 RESID 71 (H): -0.446 -0.367 -1.147 0.661 0.846 -0.239 RESID 72 (H): 6.955 0.072 3.594 -0.701 0.299 -0.199 RESID 73 (H): ----- -0.128 ----- 0.222 -0.663 ----- RESID 74 (H): -5.247 -0.554 ----- -0.524 0.419 -0.737 RESID 75 (H): 7.620 -0.126 ----- 0.499 2.497 0.329 DATA CS_STAT_INFO N RMS: 3.178 ppm Count: 66 Average Difference: 0.308 +/- 3.187 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 76 Average Difference: 0.073 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 64 Average Difference: -0.238 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 0.910 ppm Count: 73 Average Difference: -0.236 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 67 Average Difference: -0.107 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 67 Average Difference: 0.071 +/- 0.433 ppm