For BMRB entry 18717: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 121.100 -0.337 RESID 3 (D): HA 4.487 4.487 4.633 -0.146 RESID 3 (D): CA 54.131 54.131 54.268 -0.137 RESID 3 (D): CB 40.887 40.887 39.638 1.249 RESID 3 (D): H 8.327 8.327 8.278 0.049 RESID 4 (I): N 121.147 121.147 118.725 2.422 RESID 4 (I): HA 4.045 4.045 4.474 -0.429 RESID 4 (I): CA 60.723 60.723 59.001 1.722 RESID 4 (I): CB 38.460 38.460 40.025 -1.565 RESID 4 (I): H 7.971 7.971 7.500 0.471 RESID 5 (R): N 123.685 123.685 122.091 1.594 RESID 5 (R): HA 4.471 4.471 4.136 0.335 RESID 5 (R): CA 54.419 54.419 57.123 -2.704 RESID 5 (R): CB 30.142 30.142 30.547 -0.405 RESID 5 (R): H 8.067 8.067 8.454 -0.387 RESID 6 (I): N 124.881 124.881 117.039 7.842 RESID 6 (I): HA 3.783 3.783 4.454 -0.671 RESID 6 (I): CA 63.441 63.441 61.178 2.263 RESID 6 (I): CB 38.184 38.184 39.637 -1.453 RESID 6 (I): H 9.083 9.083 8.620 0.463 RESID 7 (V): N 120.527 120.527 116.342 4.185 RESID 7 (V): HA 4.091 4.091 4.545 -0.454 RESID 7 (V): CA 58.665 58.665 59.227 -0.562 RESID 7 (V): CB 31.692 31.692 33.372 -1.680 RESID 7 (V): H 9.067 9.067 7.867 1.200 RESID 9 (Q): N 120.479 120.479 117.842 2.637 RESID 9 (Q): HA 3.860 3.860 4.359 -0.499 RESID 9 (Q): CA 55.899 55.899 55.105 0.794 RESID 9 (Q): CB 29.822 29.822 29.901 -0.079 RESID 9 (Q): H 8.305 8.305 8.360 -0.055 RESID 10 (I): N 125.746 125.746 117.594 8.152 RESID 10 (I): HA 4.050 4.050 4.560 -0.510 RESID 10 (I): CA 60.287 60.287 60.056 0.231 RESID 10 (I): CB 37.150 37.150 39.760 -2.610 RESID 10 (I): H 10.040 10.040 8.304 1.736 RESID 11 (T): HA 4.459 4.459 4.641 -0.182 RESID 11 (T): CA 60.124 60.124 59.916 0.208 RESID 11 (T): CB 71.036 71.036 70.525 0.511 RESID 12 (D): N 121.634 121.634 121.643 -0.009 RESID 12 (D): HA 4.233 4.233 4.501 -0.268 RESID 12 (D): CA 57.791 57.791 57.652 0.139 RESID 12 (D): CB 40.845 40.845 40.503 0.342 RESID 12 (D): H 8.892 8.892 8.817 0.075 RESID 13 (E): N 117.207 117.207 117.429 -0.222 RESID 13 (E): HA 3.849 3.849 4.137 -0.288 RESID 13 (E): CA 59.683 59.683 58.730 0.953 RESID 13 (E): CB 29.155 29.155 29.565 -0.410 RESID 13 (E): H 8.421 8.421 8.592 -0.171 RESID 14 (E): N 118.579 118.579 117.257 1.322 RESID 14 (E): HA 3.977 3.977 4.348 -0.371 RESID 14 (E): CA 58.493 58.493 57.239 1.254 RESID 14 (E): CB 31.415 31.415 30.093 1.322 RESID 14 (E): H 7.647 7.647 7.889 -0.242 RESID 15 (F): N 122.867 122.867 122.683 0.184 RESID 15 (F): HA 3.845 3.845 4.281 -0.436 RESID 15 (F): CA 61.006 61.006 60.965 0.041 RESID 15 (F): CB 39.857 39.857 39.348 0.509 RESID 15 (F): H 8.823 8.823 8.879 -0.056 RESID 16 (K): N 115.192 115.192 116.568 -1.376 RESID 16 (K): HA 3.963 3.963 3.680 0.283 RESID 16 (K): CA 58.086 58.086 58.385 -0.299 RESID 16 (K): CB 32.608 32.608 31.528 1.080 RESID 16 (K): H 7.742 7.742 7.871 -0.129 RESID 17 (T): N 108.709 108.709 110.208 -1.499 RESID 17 (T): HA 4.269 4.269 4.238 0.031 RESID 17 (T): CA 61.767 61.767 63.025 -1.258 RESID 17 (T): CB 69.956 69.956 69.367 0.589 RESID 17 (T): H 7.518 7.518 7.390 0.128 RESID 18 (I): N 124.707 124.707 123.833 0.874 RESID 18 (I): HA 3.612 3.612 4.074 -0.462 RESID 18 (I): CA 59.401 59.401 57.715 1.686 RESID 18 (I): CB 38.283 38.283 39.079 -0.796 RESID 18 (I): H 7.063 7.063 7.441 -0.378 RESID 20 (K): N 124.646 124.646 120.091 4.555 RESID 20 (K): HA 3.709 3.709 3.958 -0.249 RESID 20 (K): CA 59.180 59.180 58.872 0.308 RESID 20 (K): CB 31.439 31.439 31.527 -0.088 RESID 20 (K): H 8.639 8.639 8.444 0.195 RESID 21 (Y): N 115.093 115.093 118.642 -3.549 RESID 21 (Y): HA 4.314 4.314 4.308 0.006 RESID 21 (Y): CA 58.914 58.914 59.631 -0.717 RESID 21 (Y): CB 36.177 36.177 37.154 -0.977 RESID 21 (Y): H 7.897 7.897 7.730 0.167 RESID 22 (Q): N 119.745 119.745 115.865 3.880 RESID 22 (Q): HA 3.926 3.926 4.417 -0.491 RESID 22 (Q): CA 56.606 56.606 56.346 0.260 RESID 22 (Q): CB 29.465 29.465 30.382 -0.917 RESID 22 (Q): H 6.759 6.759 7.924 -1.165 RESID 23 (L): N 118.619 118.619 117.762 0.857 RESID 23 (L): HA 3.852 3.852 4.100 -0.248 RESID 23 (L): CA 56.569 56.569 56.546 0.023 RESID 23 (L): CB 43.590 43.590 42.385 1.205 RESID 23 (L): H 7.115 7.115 7.602 -0.487 RESID 24 (G): N 103.606 103.606 107.048 -3.442 RESID 24 (G): CA 46.923 46.923 46.648 0.275 RESID 24 (G): H 7.541 7.541 8.087 -0.546 RESID 25 (R): N 126.033 126.033 122.733 3.300 RESID 25 (R): HA 4.280 4.280 4.611 -0.331 RESID 25 (R): CA 55.373 55.373 55.276 0.097 RESID 25 (R): CB 29.946 29.946 31.150 -1.204 RESID 25 (R): H 8.850 8.850 8.186 0.664 RESID 26 (L): N 121.287 121.287 120.151 1.136 RESID 26 (L): HA 4.258 4.258 4.574 -0.316 RESID 26 (L): CA 56.596 56.596 54.675 1.921 RESID 26 (L): CB 42.745 42.745 43.947 -1.202 RESID 26 (L): H 8.017 8.017 7.185 0.832 RESID 27 (T): N 110.943 110.943 110.509 0.434 RESID 27 (T): HA 4.626 4.626 4.377 0.249 RESID 27 (T): CA 58.272 58.272 60.959 -2.687 RESID 27 (T): H 7.129 7.129 7.988 -0.859 RESID 28 (L): N 124.601 124.601 122.478 2.123 RESID 28 (L): HA 3.227 3.227 3.812 -0.585 RESID 28 (L): CA 57.834 57.834 58.609 -0.775 RESID 28 (L): CB 39.912 39.912 41.855 -1.942 RESID 28 (L): H 8.404 8.404 8.043 0.361 RESID 29 (E): N 117.021 117.021 117.852 -0.831 RESID 29 (E): HA 3.886 3.886 3.882 0.004 RESID 29 (E): CA 59.967 59.967 59.647 0.320 RESID 29 (E): CB 28.813 28.813 28.965 -0.152 RESID 29 (E): H 8.361 8.361 8.445 -0.084 RESID 30 (M): N 119.159 119.159 117.649 1.510 RESID 30 (M): HA 3.999 3.999 4.344 -0.345 RESID 30 (M): CA 58.946 58.946 58.858 0.088 RESID 30 (M): CB 31.941 31.941 32.737 -0.796 RESID 30 (M): H 7.541 7.541 7.395 0.146 RESID 31 (M): N 117.316 117.316 117.753 -0.437 RESID 31 (M): HA 3.833 3.833 3.988 -0.155 RESID 31 (M): CA 58.966 58.966 59.636 -0.670 RESID 31 (M): CB 32.253 32.253 32.199 0.054 RESID 31 (M): H 8.310 8.310 8.122 0.188 RESID 32 (N): N 116.639 116.639 118.978 -2.339 RESID 32 (N): HA 4.958 4.958 4.374 0.584 RESID 32 (N): CA 54.275 54.275 56.967 -2.692 RESID 32 (N): CB 36.915 36.915 38.635 -1.720 RESID 32 (N): H 8.728 8.728 8.668 0.060 RESID 33 (E): N 125.338 125.338 118.873 6.465 RESID 33 (E): HA 4.186 4.186 4.148 0.038 RESID 33 (E): CA 59.511 59.511 58.703 0.808 RESID 33 (E): CB 29.228 29.228 29.439 -0.211 RESID 33 (E): H 7.918 7.918 7.974 -0.056 RESID 34 (I): N 119.962 119.962 121.617 -1.655 RESID 34 (I): HA 3.471 3.471 3.735 -0.264 RESID 34 (I): CA 65.794 65.794 65.372 0.422 RESID 34 (I): CB 37.922 37.922 38.190 -0.268 RESID 34 (I): H 7.576 7.576 7.342 0.234 RESID 35 (V): N 119.021 119.021 118.470 0.551 RESID 35 (V): HA 3.575 3.575 3.759 -0.184 RESID 35 (V): CA 66.145 66.145 65.895 0.250 RESID 35 (V): CB 31.499 31.499 31.384 0.115 RESID 35 (V): H 8.657 8.657 8.609 0.048 RESID 36 (S): N 114.977 114.977 116.676 -1.699 RESID 36 (S): HA 4.171 4.171 4.258 -0.087 RESID 36 (S): CA 61.604 61.604 61.743 -0.139 RESID 36 (S): CB 62.415 62.415 63.207 -0.792 RESID 36 (S): H 8.175 8.175 7.912 0.263 RESID 37 (K): N 119.000 119.000 121.931 -2.931 RESID 37 (K): HA 4.177 4.177 4.063 0.114 RESID 37 (K): CA 57.155 57.155 58.890 -1.735 RESID 37 (K): CB 30.380 30.380 32.095 -1.715 RESID 37 (K): H 7.283 7.283 7.795 -0.512 RESID 38 (M): N 119.061 119.061 118.764 0.297 RESID 38 (M): HA 3.430 3.430 3.927 -0.497 RESID 38 (M): CA 59.676 59.676 59.724 -0.048 RESID 38 (M): CB 31.961 31.961 32.604 -0.643 RESID 38 (M): H 7.740 7.740 7.883 -0.143 RESID 39 (D): N 118.445 118.445 119.051 -0.606 RESID 39 (D): HA 4.090 4.090 4.464 -0.374 RESID 39 (D): CA 58.773 58.773 57.395 1.379 RESID 39 (D): CB 43.142 43.142 40.666 2.476 RESID 39 (D): H 8.603 8.603 7.937 0.666 RESID 40 (D): N 117.427 117.427 120.495 -3.068 RESID 40 (D): HA 4.189 4.189 4.476 -0.287 RESID 40 (D): CA 57.327 57.327 57.112 0.214 RESID 40 (D): CB 41.041 41.041 40.957 0.084 RESID 40 (D): H 8.397 8.397 7.700 0.697 RESID 41 (F): N 119.507 119.507 121.059 -1.552 RESID 41 (F): HA 3.971 3.971 4.344 -0.373 RESID 41 (F): CA 62.162 62.162 60.890 1.272 RESID 41 (F): CB 39.498 39.498 39.256 0.242 RESID 41 (F): H 8.248 8.248 8.031 0.217 RESID 42 (L): N 118.072 118.072 120.275 -2.203 RESID 42 (L): HA 3.725 3.725 4.136 -0.411 RESID 42 (L): CA 57.168 57.168 57.541 -0.373 RESID 42 (L): CB 41.649 41.649 41.370 0.279 RESID 42 (L): H 8.203 8.203 8.807 -0.604 RESID 43 (M): N 121.878 121.878 119.406 2.472 RESID 43 (M): HA 4.063 4.063 4.235 -0.172 RESID 43 (M): CA 57.664 57.664 57.504 0.160 RESID 43 (M): CB 30.833 30.833 32.276 -1.443 RESID 43 (M): H 9.073 9.073 8.453 0.620 RESID 44 (K): N 122.276 122.276 118.187 4.089 RESID 44 (K): HA 3.865 3.865 4.068 -0.203 RESID 44 (K): CA 59.484 59.484 59.179 0.305 RESID 44 (K): CB 31.525 31.525 31.887 -0.362 RESID 44 (K): H 7.678 7.678 8.171 -0.493 RESID 46 (S): N 113.504 113.504 113.187 0.317 RESID 46 (S): HA 3.744 3.744 4.151 -0.407 RESID 46 (S): CA 61.358 61.358 61.115 0.243 RESID 46 (S): CB 62.674 62.674 63.028 -0.354 RESID 46 (S): H 8.467 8.467 7.793 0.674 RESID 47 (K): N 120.235 120.235 120.416 -0.181 RESID 47 (K): HA 3.955 3.955 4.384 -0.429 RESID 47 (K): CA 58.814 58.814 58.434 0.380 RESID 47 (K): CB 32.013 32.013 31.794 0.219 RESID 47 (K): H 7.659 7.659 7.448 0.211 RESID 48 (I): N 120.699 120.699 119.088 1.611 RESID 48 (I): HA 3.465 3.465 3.936 -0.471 RESID 48 (I): CA 66.092 66.092 63.841 2.251 RESID 48 (I): CB 37.947 37.947 38.690 -0.743 RESID 48 (I): H 7.803 7.803 7.312 0.491 RESID 49 (L): N 118.686 118.686 118.618 0.068 RESID 49 (L): HA 4.065 4.065 4.088 -0.023 RESID 49 (L): CA 57.114 57.114 56.635 0.479 RESID 49 (L): CB 41.593 41.593 41.650 -0.057 RESID 49 (L): H 8.671 8.671 7.534 1.137 RESID 50 (G): N 103.264 103.264 105.404 -2.140 RESID 50 (G): CA 44.546 44.546 44.901 -0.354 RESID 50 (G): H 7.422 7.422 7.714 -0.292 RESID 51 (K): N 121.616 121.616 120.873 0.743 RESID 51 (K): HA 4.270 4.270 4.280 -0.010 RESID 51 (K): CA 57.328 57.328 56.995 0.333 RESID 51 (K): CB 34.176 34.176 32.289 1.887 RESID 51 (K): H 7.227 7.227 7.536 -0.309 RESID 52 (T): N 112.472 112.472 109.747 2.725 RESID 52 (T): HA 4.363 4.363 4.614 -0.251 RESID 52 (T): CA 60.280 60.280 60.012 0.268 RESID 52 (T): CB 69.989 69.989 71.700 -1.711 RESID 52 (T): H 8.298 8.298 7.684 0.614 RESID 53 (N): N 118.660 118.660 116.576 2.084 RESID 53 (N): HA 4.263 4.263 4.458 -0.195 RESID 53 (N): CA 56.566 56.566 55.288 1.278 RESID 53 (N): CB 38.190 38.190 37.691 0.499 RESID 53 (N): H 8.739 8.739 8.706 0.033 RESID 54 (K): N 116.241 116.241 118.939 -2.698 RESID 54 (K): HA 4.084 4.084 4.168 -0.084 RESID 54 (K): CA 57.551 57.551 57.665 -0.114 RESID 54 (K): CB 32.378 32.378 32.324 0.054 RESID 54 (K): H 7.949 7.949 7.992 -0.043 RESID 55 (Q): N 116.389 116.389 116.722 -0.333 RESID 55 (Q): HA 4.183 4.183 4.307 -0.124 RESID 55 (Q): CA 55.621 55.621 55.900 -0.279 RESID 55 (Q): CB 30.523 30.523 29.923 0.600 RESID 55 (Q): H 7.492 7.492 8.035 -0.543 RESID 56 (L): N 120.014 120.014 121.855 -1.841 RESID 56 (L): HA 4.447 4.447 4.255 0.192 RESID 56 (L): CA 55.325 55.325 55.642 -0.317 RESID 56 (L): CB 43.024 43.024 42.186 0.838 RESID 56 (L): H 7.137 7.137 7.890 -0.753 RESID 57 (T): N 115.673 115.673 119.486 -3.813 RESID 57 (T): HA 4.491 4.491 4.661 -0.170 RESID 57 (T): CA 59.638 59.638 60.115 -0.477 RESID 57 (T): CB 71.233 71.233 70.976 0.257 RESID 57 (T): H 8.986 8.986 7.971 1.015 RESID 58 (R): N 121.180 121.180 120.634 0.546 RESID 58 (R): HA 3.877 3.877 3.958 -0.081 RESID 58 (R): CA 59.817 59.817 59.898 -0.081 RESID 58 (R): CB 29.331 29.331 29.877 -0.546 RESID 58 (R): H 8.783 8.783 8.774 0.009 RESID 59 (S): N 113.863 113.863 114.902 -1.039 RESID 59 (S): HA 4.116 4.116 4.158 -0.042 RESID 59 (S): CA 60.988 60.988 61.204 -0.216 RESID 59 (S): CB 62.156 62.156 62.584 -0.428 RESID 59 (S): H 8.198 8.198 8.416 -0.218 RESID 60 (D): N 122.780 122.780 121.678 1.102 RESID 60 (D): HA 4.052 4.052 4.450 -0.398 RESID 60 (D): CA 56.538 56.538 56.297 0.241 RESID 60 (D): CB 41.978 41.978 40.768 1.210 RESID 60 (D): H 7.623 7.623 7.971 -0.348 RESID 61 (R): N 117.219 117.219 119.695 -2.476 RESID 61 (R): HA 3.719 3.719 4.063 -0.344 RESID 61 (R): CA 59.537 59.537 59.509 0.028 RESID 61 (R): CB 29.604 29.604 30.581 -0.977 RESID 61 (R): H 7.966 7.966 7.704 0.262 RESID 62 (E): N 118.341 118.341 120.145 -1.804 RESID 62 (E): HA 3.942 3.942 4.027 -0.085 RESID 62 (E): CA 59.036 59.036 59.350 -0.314 RESID 62 (E): CB 29.483 29.483 28.850 0.633 RESID 62 (E): H 7.556 7.556 8.160 -0.604 RESID 63 (V): N 116.650 116.650 117.308 -0.658 RESID 63 (V): HA 3.581 3.581 3.253 0.328 RESID 63 (V): CA 64.617 64.617 64.604 0.013 RESID 63 (V): CB 30.281 30.281 30.102 0.179 RESID 63 (V): H 7.398 7.398 7.436 -0.038 RESID 64 (L): N 121.502 121.502 121.285 0.217 RESID 64 (L): HA 3.708 3.708 4.178 -0.469 RESID 64 (L): CA 57.867 57.867 58.169 -0.302 RESID 64 (L): CB 41.936 41.936 40.972 0.964 RESID 64 (L): H 7.889 7.889 7.648 0.241 RESID 65 (D): N 119.200 119.200 119.107 0.093 RESID 65 (D): HA 4.392 4.392 4.360 0.032 RESID 65 (D): CA 57.262 57.262 57.643 -0.381 RESID 65 (D): CB 39.725 39.725 40.792 -1.067 RESID 65 (D): H 7.846 7.846 7.944 -0.098 RESID 66 (N): N 120.252 120.252 119.304 0.948 RESID 66 (N): HA 4.503 4.503 4.560 -0.057 RESID 66 (N): CA 56.090 56.090 56.190 -0.100 RESID 66 (N): CB 38.019 38.019 38.797 -0.778 RESID 66 (N): H 7.480 7.480 7.666 -0.186 RESID 67 (W): N 122.830 122.830 120.046 2.784 RESID 67 (W): HA 4.499 4.499 4.556 -0.057 RESID 67 (W): CA 58.287 58.287 60.004 -1.717 RESID 67 (W): CB 28.064 28.064 28.651 -0.588 RESID 67 (W): H 8.730 8.730 8.524 0.206 RESID 68 (R): N 120.279 120.279 117.175 3.104 RESID 68 (R): HA 4.843 4.843 4.227 0.616 RESID 68 (R): CA 58.177 58.177 58.178 -0.001 RESID 68 (R): CB 28.306 28.306 29.445 -1.139 RESID 68 (R): H 7.976 7.976 8.121 -0.145 RESID 69 (E): N 121.656 121.656 120.881 0.775 RESID 69 (E): HA 4.282 4.282 4.228 0.054 RESID 69 (E): CA 59.305 59.305 59.153 0.152 RESID 69 (E): CB 29.982 29.982 29.157 0.825 RESID 69 (E): H 8.676 8.676 7.763 0.913 RESID 70 (L): N 120.066 120.066 117.359 2.707 RESID 70 (L): HA 4.135 4.135 4.450 -0.315 RESID 70 (L): CA 58.001 58.001 58.366 -0.365 RESID 70 (L): CB 42.370 42.370 41.635 0.735 RESID 70 (L): H 7.963 7.963 7.958 0.005 RESID 71 (E): N 118.326 118.326 118.617 -0.291 RESID 71 (E): HA 3.565 3.565 4.149 -0.584 RESID 71 (E): CA 59.318 59.318 59.493 -0.175 RESID 71 (E): CB 30.170 30.170 30.032 0.138 RESID 71 (E): H 8.278 8.278 8.034 0.244 RESID 72 (M): N 117.881 117.881 114.721 3.160 RESID 72 (M): HA 4.163 4.163 4.568 -0.405 RESID 72 (M): CA 57.906 57.906 57.777 0.129 RESID 72 (M): CB 32.006 32.006 33.118 -1.113 RESID 72 (M): H 7.966 7.966 7.777 0.190 RESID 73 (K): N 119.844 119.844 118.846 0.998 RESID 73 (K): HA 4.057 4.057 4.345 -0.288 RESID 73 (K): CA 58.117 58.117 57.489 0.629 RESID 73 (K): CB 32.393 32.393 32.785 -0.392 RESID 73 (K): H 7.959 7.959 7.696 0.263 RESID 74 (A): N 120.588 120.588 119.875 0.713 RESID 74 (A): HA 4.017 4.017 4.381 -0.364 RESID 74 (A): CA 53.110 53.110 52.139 0.971 RESID 74 (A): CB 18.496 18.496 19.096 -0.600 RESID 74 (A): H 7.504 7.504 7.576 -0.072 RESID 75 (R): N 111.895 111.895 117.657 -5.762 RESID 75 (R): HA 3.805 3.805 3.990 -0.185 RESID 75 (R): CA 57.373 57.373 56.548 0.825 RESID 75 (R): CB 27.396 27.396 27.833 -0.437 RESID 75 (R): H 7.550 7.550 7.514 0.036 RESID 76 (K): N 114.585 114.585 115.388 -0.803 RESID 76 (K): HA 4.114 4.114 3.830 0.284 RESID 76 (K): CA 55.502 55.502 57.765 -2.263 RESID 76 (K): CB 32.276 32.276 30.286 1.990 RESID 76 (K): H 7.810 7.810 8.355 -0.545 RESID 77 (R): N 119.199 119.199 119.119 0.080 RESID 77 (R): HA 4.048 4.048 4.423 -0.375 RESID 77 (R): CA 55.690 55.690 54.411 1.279 RESID 77 (R): CB 30.476 30.476 31.954 -1.478 RESID 77 (R): H 7.916 7.916 7.989 -0.074 RESID 78 (L): HA 4.163 4.163 4.204 -0.041 RESID 80 (T): N 110.230 110.230 114.251 -4.021 RESID 80 (T): HA 4.526 4.526 4.415 0.111 RESID 80 (T): CA 58.081 58.081 61.301 -3.220 RESID 80 (T): CB 67.980 67.980 70.069 -2.089 RESID 80 (T): H 6.530 6.530 7.658 -1.128 RESID 81 (T): N 114.552 114.552 113.795 0.757 RESID 81 (T): HA 4.260 4.260 4.097 0.163 RESID 81 (T): CA 61.767 61.767 62.401 -0.634 RESID 81 (T): CB 68.383 68.383 69.558 -1.175 RESID 81 (T): H 7.674 7.674 8.221 -0.547 RESID 82 (L): N 127.155 127.155 122.317 4.838 RESID 82 (L): HA 3.992 3.992 4.259 -0.267 RESID 82 (L): CA 52.714 52.714 53.594 -0.880 RESID 82 (L): CB 39.378 39.378 40.592 -1.214 RESID 82 (L): H 8.465 8.465 7.527 0.938 RESID 83 (F): N 113.552 113.552 116.181 -2.629 RESID 83 (F): HA 5.922 5.922 5.385 0.537 RESID 83 (F): CA 53.664 53.664 54.210 -0.546 RESID 83 (F): CB 43.049 43.049 42.219 0.830 RESID 83 (F): H 6.370 6.370 6.696 -0.326 RESID 84 (F): N 116.628 116.628 114.276 2.352 RESID 84 (F): HA 5.275 5.275 5.453 -0.178 RESID 84 (F): CA 55.351 55.351 55.088 0.263 RESID 84 (F): CB 42.823 42.823 41.702 1.121 RESID 84 (F): H 9.579 9.579 7.802 1.777 RESID 85 (I): N 113.827 113.827 115.188 -1.361 RESID 85 (I): HA 5.142 5.142 5.227 -0.085 RESID 85 (I): CA 59.286 59.286 59.705 -0.419 RESID 85 (I): CB 41.287 41.287 41.025 0.262 RESID 85 (I): H 9.410 9.410 8.577 0.833 RESID 86 (E): N 124.724 124.724 125.453 -0.729 RESID 86 (E): HA 3.625 3.625 3.804 -0.179 RESID 86 (E): CA 60.716 60.716 60.233 0.483 RESID 86 (E): CB 29.010 29.010 29.442 -0.432 RESID 86 (E): H 9.957 9.957 8.637 1.320 RESID 87 (T): N 106.336 106.336 111.720 -5.384 RESID 87 (T): HA 3.695 3.695 4.075 -0.380 RESID 87 (T): CA 63.680 63.680 64.680 -1.000 RESID 87 (T): CB 67.530 67.530 67.991 -0.461 RESID 87 (T): H 7.659 7.659 7.951 -0.292 RESID 88 (D): N 119.814 119.814 119.801 0.013 RESID 88 (D): HA 4.214 4.214 4.513 -0.299 RESID 88 (D): CA 56.498 56.498 55.305 1.193 RESID 88 (D): CB 41.081 41.081 42.427 -1.346 RESID 88 (D): H 7.605 7.605 8.080 -0.475 RESID 89 (I): N 113.246 113.246 118.459 -5.213 RESID 89 (I): HA 3.814 3.814 3.802 0.012 RESID 89 (I): CA 58.507 58.507 61.322 -2.815 RESID 89 (I): CB 36.800 36.800 37.497 -0.697 RESID 89 (I): H 6.538 6.538 7.137 -0.599 RESID 90 (R): N 119.499 119.499 122.852 -3.353 RESID 90 (R): HA 3.616 3.616 4.015 -0.399 RESID 90 (R): CA 62.065 62.065 59.521 2.544 RESID 90 (R): CB 28.893 28.893 27.589 1.304 RESID 90 (R): H 7.721 7.721 8.442 -0.721 RESID 92 (M): N 113.492 113.492 116.409 -2.917 RESID 92 (M): HA 4.175 4.175 4.390 -0.215 RESID 92 (M): CA 55.799 55.799 55.979 -0.180 RESID 92 (M): CB 33.950 33.950 34.100 -0.150 RESID 92 (M): H 7.549 7.549 7.631 -0.082 RESID 93 (L): N 117.943 117.943 119.318 -1.375 RESID 93 (L): HA 4.434 4.434 4.162 0.272 RESID 93 (L): CA 52.855 52.855 56.032 -3.177 RESID 93 (L): CB 42.859 42.859 42.452 0.407 RESID 93 (L): H 7.297 7.297 7.388 -0.091 RESID 94 (Q): N 121.536 121.536 115.789 5.747 RESID 94 (Q): HA 4.168 4.168 4.405 -0.237 RESID 94 (Q): CA 56.091 56.091 55.053 1.038 RESID 94 (Q): CB 29.163 29.163 32.236 -3.072 RESID 94 (Q): H 8.675 8.675 8.225 0.450 RESID 95 (D): N 123.380 123.380 124.885 -1.505 RESID 95 (D): HA 3.884 3.884 4.456 -0.572 RESID 95 (D): CA 58.493 58.493 56.438 2.055 RESID 95 (D): CB 40.180 40.180 40.821 -0.640 RESID 95 (D): H 8.804 8.804 8.819 -0.015 RESID 96 (R): N 115.337 115.337 115.423 -0.086 RESID 96 (R): HA 4.089 4.089 4.426 -0.337 RESID 96 (R): CA 57.807 57.807 55.902 1.905 RESID 96 (R): CB 29.431 29.431 30.170 -0.739 RESID 96 (R): H 8.652 8.652 7.906 0.746 RESID 97 (L): N 118.485 118.485 120.582 -2.097 RESID 97 (L): HA 4.390 4.390 4.133 0.257 RESID 97 (L): CA 54.411 54.411 55.509 -1.098 RESID 97 (L): CB 44.094 44.094 41.892 2.202 RESID 97 (L): H 7.776 7.776 7.446 0.330 RESID 98 (R): N 119.863 119.863 114.965 4.898 RESID 98 (R): HA 3.909 3.909 4.085 -0.176 RESID 98 (R): CA 62.291 62.291 56.416 5.875 RESID 98 (R): CB 27.825 27.825 28.789 -0.964 RESID 98 (R): H 7.553 7.553 7.727 -0.174 RESID 100 (S): N 111.387 111.387 116.807 -5.420 RESID 100 (S): HA 4.360 4.360 4.386 -0.026 RESID 100 (S): CA 59.923 59.923 59.473 0.450 RESID 100 (S): CB 63.304 63.304 64.439 -1.135 RESID 100 (S): H 7.616 7.616 8.646 -1.030 RESID 101 (F): N 123.367 123.367 124.001 -0.634 RESID 101 (F): HA 3.706 3.706 3.985 -0.279 RESID 101 (F): CA 62.716 62.716 62.376 0.340 RESID 101 (F): CB 38.645 38.645 38.782 -0.137 RESID 101 (F): H 7.722 7.722 8.240 -0.518 RESID 102 (A): N 117.466 117.466 118.354 -0.888 RESID 102 (A): HA 3.876 3.876 4.155 -0.279 RESID 102 (A): CA 54.538 54.538 54.655 -0.117 RESID 102 (A): CB 18.130 18.130 18.092 0.038 RESID 102 (A): H 8.525 8.525 8.842 -0.317 RESID 103 (K): N 115.077 115.077 117.064 -1.987 RESID 103 (K): HA 4.065 4.065 4.415 -0.350 RESID 103 (K): CA 56.736 56.736 57.044 -0.308 RESID 103 (K): CB 32.047 32.047 33.100 -1.053 RESID 103 (K): H 7.000 7.000 7.828 -0.828 RESID 104 (A): N 119.948 119.948 122.243 -2.295 RESID 104 (A): HA 3.808 3.808 4.281 -0.473 RESID 104 (A): CA 53.999 53.999 53.787 0.212 RESID 104 (A): CB 17.915 17.915 18.582 -0.667 RESID 104 (A): H 7.955 7.955 7.945 0.010 RESID 105 (I): N 116.011 116.011 120.254 -4.243 RESID 105 (I): HA 3.449 3.449 3.762 -0.313 RESID 105 (I): CA 64.199 64.199 64.973 -0.774 RESID 105 (I): CB 32.997 32.997 35.097 -2.100 RESID 105 (I): H 7.030 7.030 8.289 -1.259 RESID 106 (P): HA 4.033 4.033 4.451 -0.418 RESID 106 (P): CA 65.922 65.922 65.566 0.356 RESID 106 (P): CB 30.963 30.963 30.858 0.105 RESID 107 (C): N 115.533 115.533 116.951 -1.418 RESID 107 (C): HA 3.874 3.874 4.374 -0.500 RESID 107 (C): CA 61.937 61.937 60.690 1.247 RESID 107 (C): CB 26.904 26.904 27.770 -0.866 RESID 107 (C): H 6.558 6.558 7.807 -1.249 RESID 108 (L): HA 3.853 3.853 4.308 -0.455 RESID 109 (R): N 120.576 120.576 118.236 2.340 RESID 109 (R): HA 4.392 4.392 4.258 0.134 RESID 109 (R): CA 58.461 58.461 58.458 0.003 RESID 109 (R): CB 30.267 30.267 29.521 0.746 RESID 109 (R): H 8.507 8.507 8.093 0.414 RESID 110 (H): N 122.218 122.218 121.224 0.994 RESID 110 (H): HA 4.086 4.086 4.336 -0.250 RESID 110 (H): CA 60.758 60.758 59.374 1.384 RESID 110 (H): CB 30.895 30.895 29.878 1.017 RESID 110 (H): H 7.998 7.998 8.072 -0.074 RESID 111 (I): N 105.612 105.612 110.672 -5.060 RESID 111 (I): HA 4.330 4.330 4.278 0.052 RESID 111 (I): CA 60.593 60.593 60.998 -0.405 RESID 111 (I): CB 36.950 36.950 38.757 -1.806 RESID 111 (I): H 6.904 6.904 7.251 -0.347 RESID 112 (R): N 114.782 114.782 116.574 -1.792 RESID 112 (R): HA 3.901 3.901 3.990 -0.089 RESID 112 (R): CA 57.315 57.315 56.934 0.380 RESID 112 (R): CB 26.240 26.240 27.193 -0.953 RESID 112 (R): H 7.660 7.660 8.053 -0.393 RESID 113 (R): N 114.996 114.996 117.969 -2.973 RESID 113 (R): HA 4.250 4.250 4.382 -0.132 RESID 113 (R): CA 55.654 55.654 56.660 -1.006 RESID 113 (R): CB 33.122 33.122 32.340 0.782 RESID 113 (R): H 8.149 8.149 7.798 0.351 RESID 114 (I): N 112.019 112.019 110.525 1.494 RESID 114 (I): HA 4.874 4.874 4.959 -0.085 RESID 114 (I): CA 56.602 56.602 59.478 -2.876 RESID 114 (I): CB 42.400 42.400 41.517 0.883 RESID 114 (I): H 6.810 6.810 7.287 -0.477 RESID 115 (R): N 122.894 122.894 118.893 4.001 RESID 115 (R): HA 4.357 4.357 4.735 -0.378 RESID 115 (R): CA 54.112 54.112 54.345 -0.233 RESID 115 (R): CB 33.058 33.058 35.007 -1.949 RESID 115 (R): H 8.822 8.822 8.247 0.575 RESID 116 (E): N 118.962 118.962 118.917 0.045 RESID 116 (E): HA 5.315 5.315 4.911 0.404 RESID 116 (E): CA 53.102 53.102 54.589 -1.487 RESID 116 (E): CB 34.934 34.934 31.836 3.098 RESID 116 (E): H 8.329 8.329 8.318 0.011 RESID 117 (E): N 124.627 124.627 125.264 -0.637 RESID 117 (E): HA 4.531 4.531 4.685 -0.154 RESID 117 (E): CA 55.112 55.112 55.051 0.061 RESID 117 (E): CB 33.333 33.333 32.266 1.067 RESID 117 (E): H 9.028 9.028 8.541 0.486 RESID 118 (R): N 127.916 127.916 126.700 1.216 RESID 118 (R): HA 4.612 4.612 4.456 0.156 RESID 118 (R): CA 55.793 55.793 55.733 0.060 RESID 118 (R): CB 30.141 30.141 29.455 0.686 RESID 118 (R): H 8.952 8.952 8.618 0.334 RESID 119 (C): N 126.785 126.785 125.765 1.020 RESID 119 (C): HA 4.658 4.658 4.638 0.020 RESID 119 (C): CA 56.448 56.448 58.411 -1.963 RESID 119 (C): CB 28.192 28.192 26.803 1.389 RESID 119 (C): H 8.831 8.831 8.270 0.561 RESID 120 (G): N 117.456 117.456 114.491 2.965 RESID 120 (G): CA 44.512 44.512 45.094 -0.582 RESID 120 (G): H 8.873 8.873 8.343 0.530 RESID 122 (L): N 121.777 121.777 117.942 3.835 RESID 122 (L): HA 4.438 4.438 4.533 -0.095 RESID 122 (L): CA 53.609 53.609 53.754 -0.145 RESID 122 (L): CB 44.979 44.979 46.023 -1.044 RESID 122 (L): H 7.270 7.270 7.681 -0.411 RESID 123 (T): N 118.668 118.668 114.514 4.154 RESID 123 (T): HA 4.407 4.407 4.648 -0.241 RESID 123 (T): CA 61.769 61.769 61.666 0.103 RESID 123 (T): CB 69.263 69.263 70.000 -0.737 RESID 123 (T): H 7.649 7.649 7.996 -0.347 RESID 124 (F): N 125.265 125.265 124.386 0.879 RESID 124 (F): HA 4.271 4.271 5.558 -1.287 RESID 124 (F): CA 56.587 56.587 55.468 1.119 RESID 124 (F): CB 42.028 42.028 41.741 0.287 RESID 124 (F): H 8.553 8.553 8.068 0.485 RESID 125 (Y): N 118.544 118.544 116.320 2.224 RESID 125 (Y): HA 5.286 5.286 4.792 0.494 RESID 125 (Y): CA 55.750 55.750 56.653 -0.903 RESID 125 (Y): CB 40.118 40.118 41.080 -0.962 RESID 125 (Y): H 8.616 8.616 8.246 0.370 RESID 126 (Y): N 115.848 115.848 117.788 -1.940 RESID 126 (Y): HA 5.260 5.260 5.349 -0.089 RESID 126 (Y): CA 53.928 53.928 52.974 0.954 RESID 126 (Y): CB 37.942 37.942 39.559 -1.617 RESID 126 (Y): H 8.357 8.357 7.586 0.771 RESID 127 (P): HA 4.622 4.622 4.397 0.225 RESID 127 (P): CA 62.929 62.929 63.098 -0.169 RESID 128 (G): N 108.039 108.039 115.348 -7.309 RESID 128 (G): CA 44.707 44.707 45.360 -0.653 RESID 128 (G): H 7.730 7.730 8.133 -0.403 RESID 129 (S): N 114.228 114.228 115.904 -1.676 RESID 129 (S): HA 4.438 4.438 4.653 -0.215 RESID 129 (S): CA 57.566 57.566 56.736 0.830 RESID 129 (S): CB 63.772 63.772 64.175 -0.403 RESID 129 (S): H 8.102 8.102 8.326 -0.224 N HA C CA CB H RESID 4 (I): 2.422 -0.429 ----- 1.722 -1.565 0.471 RESID 5 (R): 1.594 0.335 ----- -2.704 -0.405 -0.387 RESID 6 (I): 7.842 -0.671 ----- 2.263 -1.453 0.463 RESID 7 (V): 4.185 -0.454 ----- -0.562 -1.680 1.200 RESID 9 (Q): 2.637 -0.499 ----- 0.794 -0.079 -0.055 RESID 10 (I): 8.152 -0.510 ----- 0.231 -2.610 1.736 RESID 11 (T): ----- -0.182 ----- 0.208 0.511 ----- RESID 12 (D): -0.009 -0.268 ----- 0.139 0.342 0.075 RESID 13 (E): -0.222 -0.288 ----- 0.953 -0.410 -0.171 RESID 14 (E): 1.322 -0.371 ----- 1.254 1.322 -0.242 RESID 15 (F): 0.184 -0.436 ----- 0.041 0.509 -0.056 RESID 16 (K): -1.376 0.283 ----- -0.299 1.080 -0.129 RESID 17 (T): -1.499 0.031 ----- -1.258 0.589 0.128 RESID 18 (I): 0.874 -0.462 ----- 1.686 -0.796 -0.378 RESID 20 (K): 4.555 -0.249 ----- 0.308 -0.088 0.195 RESID 21 (Y): -3.549 0.006 ----- -0.717 -0.977 0.167 RESID 22 (Q): 3.880 -0.491 ----- 0.260 -0.917 -1.165 RESID 23 (L): 0.857 -0.248 ----- 0.023 1.205 -0.487 RESID 24 (G): -3.442 ----- ----- 0.275 ----- -0.546 RESID 25 (R): 3.300 -0.331 ----- 0.097 -1.204 0.664 RESID 26 (L): 1.136 -0.316 ----- 1.921 -1.202 0.832 RESID 27 (T): 0.434 0.249 ----- -2.687 ----- -0.859 RESID 28 (L): 2.123 -0.585 ----- -0.775 -1.942 0.361 RESID 29 (E): -0.831 0.004 ----- 0.320 -0.152 -0.084 RESID 30 (M): 1.510 -0.345 ----- 0.088 -0.796 0.146 RESID 31 (M): -0.437 -0.155 ----- -0.670 0.054 0.188 RESID 32 (N): -2.339 0.584 ----- -2.692 -1.720 0.060 RESID 33 (E): 6.465 0.038 ----- 0.808 -0.211 -0.056 RESID 34 (I): -1.655 -0.264 ----- 0.422 -0.268 0.234 RESID 35 (V): 0.551 -0.184 ----- 0.250 0.115 0.048 RESID 36 (S): -1.699 -0.087 ----- -0.139 -0.792 0.263 RESID 37 (K): -2.931 0.114 ----- -1.735 -1.715 -0.512 RESID 38 (M): 0.297 -0.497 ----- -0.048 -0.643 -0.143 RESID 39 (D): -0.606 -0.374 ----- 1.379 2.476 0.666 RESID 40 (D): -3.068 -0.287 ----- 0.214 0.084 0.697 RESID 41 (F): -1.552 -0.373 ----- 1.272 0.242 0.217 RESID 42 (L): -2.203 -0.411 ----- -0.373 0.279 -0.604 RESID 43 (M): 2.472 -0.172 ----- 0.160 -1.443 0.620 RESID 44 (K): 4.089 -0.203 ----- 0.305 -0.362 -0.493 RESID 46 (S): 0.317 -0.407 ----- 0.243 -0.354 0.674 RESID 47 (K): -0.181 -0.429 ----- 0.380 0.219 0.211 RESID 48 (I): 1.611 -0.471 ----- 2.251 -0.743 0.491 RESID 49 (L): 0.068 -0.023 ----- 0.479 -0.057 1.137 RESID 50 (G): -2.140 ----- ----- -0.354 ----- -0.292 RESID 51 (K): 0.743 -0.010 ----- 0.333 1.887 -0.309 RESID 52 (T): 2.725 -0.251 ----- 0.268 -1.711 0.614 RESID 53 (N): 2.084 -0.195 ----- 1.278 0.499 0.033 RESID 54 (K): -2.698 -0.084 ----- -0.114 0.054 -0.043 RESID 55 (Q): -0.333 -0.124 ----- -0.279 0.600 -0.543 RESID 56 (L): -1.841 0.192 ----- -0.317 0.838 -0.753 RESID 57 (T): -3.813 -0.170 ----- -0.477 0.257 1.015 RESID 58 (R): 0.546 -0.081 ----- -0.081 -0.546 0.009 RESID 59 (S): -1.039 -0.042 ----- -0.216 -0.428 -0.218 RESID 60 (D): 1.102 -0.398 ----- 0.241 1.210 -0.348 RESID 61 (R): -2.476 -0.344 ----- 0.028 -0.977 0.262 RESID 62 (E): -1.804 -0.085 ----- -0.314 0.633 -0.604 RESID 63 (V): -0.658 0.328 ----- 0.013 0.179 -0.038 RESID 64 (L): 0.217 -0.469 ----- -0.302 0.964 0.241 RESID 65 (D): 0.093 0.032 ----- -0.381 -1.067 -0.098 RESID 66 (N): 0.948 -0.057 ----- -0.100 -0.778 -0.186 RESID 67 (W): 2.784 -0.057 ----- -1.717 -0.588 0.206 RESID 68 (R): 3.104 0.616 ----- -0.001 -1.139 -0.145 RESID 69 (E): 0.775 0.054 ----- 0.152 0.825 0.913 RESID 70 (L): 2.707 -0.315 ----- -0.365 0.735 0.005 RESID 71 (E): -0.291 -0.584 ----- -0.175 0.138 0.244 RESID 72 (M): 3.160 -0.405 ----- 0.129 -1.113 0.190 RESID 73 (K): 0.998 -0.288 ----- 0.629 -0.392 0.263 RESID 74 (A): 0.713 -0.364 ----- 0.971 -0.600 -0.072 RESID 75 (R): -5.762 -0.185 ----- 0.825 -0.437 0.036 RESID 76 (K): -0.803 0.284 ----- -2.263 1.990 -0.545 RESID 77 (R): 0.080 -0.375 ----- 1.279 -1.478 -0.074 RESID 78 (L): ----- -0.041 ----- ----- ----- ----- RESID 80 (T): -4.021 0.111 ----- -3.220 -2.089 -1.128 RESID 81 (T): 0.757 0.163 ----- -0.634 -1.175 -0.547 RESID 82 (L): 4.838 -0.267 ----- -0.880 -1.214 0.938 RESID 83 (F): -2.629 0.537 ----- -0.546 0.830 -0.326 RESID 84 (F): 2.352 -0.178 ----- 0.263 1.121 1.777 RESID 85 (I): -1.361 -0.085 ----- -0.419 0.262 0.833 RESID 86 (E): -0.729 -0.179 ----- 0.483 -0.432 1.320 RESID 87 (T): -5.384 -0.380 ----- -1.000 -0.461 -0.292 RESID 88 (D): 0.013 -0.299 ----- 1.193 -1.346 -0.475 RESID 89 (I): -5.213 0.012 ----- -2.815 -0.697 -0.599 RESID 90 (R): -3.353 -0.399 ----- 2.544 1.304 -0.721 RESID 92 (M): -2.917 -0.215 ----- -0.180 -0.150 -0.082 RESID 93 (L): -1.375 0.272 ----- -3.177 0.407 -0.091 RESID 94 (Q): 5.747 -0.237 ----- 1.038 -3.072 0.450 RESID 95 (D): -1.505 -0.572 ----- 2.055 -0.640 -0.015 RESID 96 (R): -0.086 -0.337 ----- 1.905 -0.739 0.746 RESID 97 (L): -2.097 0.257 ----- -1.098 2.202 0.330 RESID 98 (R): 4.898 -0.176 ----- 5.875 -0.964 -0.174 RESID 100 (S): -5.420 -0.026 ----- 0.450 -1.135 -1.030 RESID 101 (F): -0.634 -0.279 ----- 0.340 -0.137 -0.518 RESID 102 (A): -0.888 -0.279 ----- -0.117 0.038 -0.317 RESID 103 (K): -1.987 -0.350 ----- -0.308 -1.053 -0.828 RESID 104 (A): -2.295 -0.473 ----- 0.212 -0.667 0.010 RESID 105 (I): -4.243 -0.313 ----- -0.774 -2.100 -1.259 RESID 106 (P): ----- -0.418 ----- 0.356 0.105 ----- RESID 107 (C): -1.418 -0.500 ----- 1.247 -0.866 -1.249 RESID 108 (L): ----- -0.455 ----- ----- ----- ----- RESID 109 (R): 2.340 0.134 ----- 0.003 0.746 0.414 RESID 110 (H): 0.994 -0.250 ----- 1.384 1.017 -0.074 RESID 111 (I): -5.060 0.052 ----- -0.405 -1.806 -0.347 RESID 112 (R): -1.792 -0.089 ----- 0.380 -0.953 -0.393 RESID 113 (R): -2.973 -0.132 ----- -1.006 0.782 0.351 RESID 114 (I): 1.494 -0.085 ----- -2.876 0.883 -0.477 RESID 115 (R): 4.001 -0.378 ----- -0.233 -1.949 0.575 RESID 116 (E): 0.045 0.404 ----- -1.487 3.098 0.011 RESID 117 (E): -0.637 -0.154 ----- 0.061 1.067 0.486 RESID 118 (R): 1.216 0.156 ----- 0.060 0.686 0.334 RESID 119 (C): 1.020 0.020 ----- -1.963 1.389 0.561 RESID 120 (G): 2.965 ----- ----- -0.582 ----- 0.530 RESID 122 (L): 3.835 -0.095 ----- -0.145 -1.044 -0.411 RESID 123 (T): 4.154 -0.241 ----- 0.103 -0.737 -0.347 RESID 124 (F): 0.879 -1.287 ----- 1.119 0.287 0.485 RESID 125 (Y): 2.224 0.494 ----- -0.903 -0.962 0.370 RESID 126 (Y): -1.940 -0.089 ----- 0.954 -1.617 0.771 RESID 127 (P): ----- 0.225 ----- -0.169 ----- ----- RESID 128 (G): -7.309 ----- ----- -0.653 ----- -0.403 RESID 129 (S): -1.676 -0.215 ----- 0.830 -0.403 -0.224 DATA CS_STAT_INFO N RMS: 2.809 ppm Count: 115 Average Difference: -0.077 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 124 Average Difference: 0.155 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 118 Average Difference: -0.016 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 112 Average Difference: 0.241 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 115 Average Difference: -0.038 +/- 0.571 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 118.831 1.932 RESID 3 (D): HA 4.487 4.487 4.622 -0.135 RESID 3 (D): CA 54.131 54.131 53.807 0.324 RESID 3 (D): CB 40.887 40.887 40.459 0.429 RESID 3 (D): H 8.327 8.327 8.656 -0.329 RESID 4 (I): N 121.147 121.147 116.895 4.252 RESID 4 (I): HA 4.045 4.045 4.059 -0.014 RESID 4 (I): CA 60.723 60.723 59.678 1.045 RESID 4 (I): CB 38.460 38.460 38.076 0.384 RESID 4 (I): H 7.971 7.971 7.495 0.476 RESID 5 (R): N 123.685 123.685 121.518 2.167 RESID 5 (R): HA 4.471 4.471 4.269 0.202 RESID 5 (R): CA 54.419 54.419 57.160 -2.741 RESID 5 (R): CB 30.142 30.142 30.331 -0.189 RESID 5 (R): H 8.067 8.067 8.571 -0.504 RESID 6 (I): N 124.881 124.881 122.366 2.515 RESID 6 (I): HA 3.783 3.783 4.100 -0.317 RESID 6 (I): CA 63.441 63.441 61.961 1.480 RESID 6 (I): CB 38.184 38.184 38.784 -0.600 RESID 6 (I): H 9.083 9.083 8.827 0.256 RESID 7 (V): N 120.527 120.527 113.456 7.071 RESID 7 (V): HA 4.091 4.091 4.555 -0.464 RESID 7 (V): CA 58.665 58.665 58.475 0.190 RESID 7 (V): CB 31.692 31.692 33.650 -1.958 RESID 7 (V): H 9.067 9.067 7.509 1.558 RESID 9 (Q): N 120.479 120.479 119.053 1.426 RESID 9 (Q): HA 3.860 3.860 4.250 -0.390 RESID 9 (Q): CA 55.899 55.899 56.041 -0.142 RESID 9 (Q): CB 29.822 29.822 28.976 0.846 RESID 9 (Q): H 8.305 8.305 8.327 -0.022 RESID 10 (I): N 125.746 125.746 117.229 8.517 RESID 10 (I): HA 4.050 4.050 4.541 -0.491 RESID 10 (I): CA 60.287 60.287 59.858 0.429 RESID 10 (I): CB 37.150 37.150 39.248 -2.098 RESID 10 (I): H 10.040 10.040 8.237 1.803 RESID 11 (T): HA 4.459 4.459 4.499 -0.040 RESID 11 (T): CA 60.124 60.124 60.427 -0.303 RESID 11 (T): CB 71.036 71.036 69.682 1.354 RESID 12 (D): N 121.634 121.634 120.237 1.397 RESID 12 (D): HA 4.233 4.233 4.485 -0.252 RESID 12 (D): CA 57.791 57.791 57.358 0.433 RESID 12 (D): CB 40.845 40.845 40.678 0.167 RESID 12 (D): H 8.892 8.892 8.756 0.136 RESID 13 (E): N 117.207 117.207 118.605 -1.398 RESID 13 (E): HA 3.849 3.849 4.227 -0.378 RESID 13 (E): CA 59.683 59.683 58.449 1.234 RESID 13 (E): CB 29.155 29.155 29.589 -0.434 RESID 13 (E): H 8.421 8.421 8.824 -0.403 RESID 14 (E): N 118.579 118.579 118.571 0.008 RESID 14 (E): HA 3.977 3.977 4.339 -0.362 RESID 14 (E): CA 58.493 58.493 57.142 1.351 RESID 14 (E): CB 31.415 31.415 30.230 1.185 RESID 14 (E): H 7.647 7.647 7.773 -0.126 RESID 15 (F): N 122.867 122.867 122.153 0.714 RESID 15 (F): HA 3.845 3.845 4.397 -0.552 RESID 15 (F): CA 61.006 61.006 60.860 0.146 RESID 15 (F): CB 39.857 39.857 39.662 0.195 RESID 15 (F): H 8.823 8.823 8.917 -0.094 RESID 16 (K): N 115.192 115.192 116.227 -1.035 RESID 16 (K): HA 3.963 3.963 4.045 -0.082 RESID 16 (K): CA 58.086 58.086 58.121 -0.035 RESID 16 (K): CB 32.608 32.608 31.484 1.124 RESID 16 (K): H 7.742 7.742 7.757 -0.015 RESID 17 (T): N 108.709 108.709 110.383 -1.674 RESID 17 (T): HA 4.269 4.269 4.284 -0.015 RESID 17 (T): CA 61.767 61.767 62.997 -1.230 RESID 17 (T): CB 69.956 69.956 69.172 0.784 RESID 17 (T): H 7.518 7.518 7.377 0.141 RESID 18 (I): N 124.707 124.707 123.923 0.784 RESID 18 (I): HA 3.612 3.612 4.485 -0.873 RESID 18 (I): CA 59.401 59.401 57.962 1.439 RESID 18 (I): CB 38.283 38.283 39.797 -1.514 RESID 18 (I): H 7.063 7.063 7.276 -0.213 RESID 20 (K): N 124.646 124.646 120.636 4.010 RESID 20 (K): HA 3.709 3.709 3.916 -0.207 RESID 20 (K): CA 59.180 59.180 59.034 0.146 RESID 20 (K): CB 31.439 31.439 31.455 -0.016 RESID 20 (K): H 8.639 8.639 8.777 -0.138 RESID 21 (Y): N 115.093 115.093 117.427 -2.334 RESID 21 (Y): HA 4.314 4.314 4.292 0.022 RESID 21 (Y): CA 58.914 58.914 60.076 -1.162 RESID 21 (Y): CB 36.177 36.177 37.739 -1.562 RESID 21 (Y): H 7.897 7.897 8.143 -0.246 RESID 22 (Q): N 119.745 119.745 116.504 3.241 RESID 22 (Q): HA 3.926 3.926 4.349 -0.423 RESID 22 (Q): CA 56.606 56.606 56.157 0.449 RESID 22 (Q): CB 29.465 29.465 30.025 -0.560 RESID 22 (Q): H 6.759 6.759 7.880 -1.121 RESID 23 (L): N 118.619 118.619 119.395 -0.776 RESID 23 (L): HA 3.852 3.852 4.057 -0.205 RESID 23 (L): CA 56.569 56.569 56.555 0.014 RESID 23 (L): CB 43.590 43.590 42.609 0.981 RESID 23 (L): H 7.115 7.115 7.771 -0.656 RESID 24 (G): N 103.606 103.606 105.914 -2.308 RESID 24 (G): CA 46.923 46.923 44.971 1.952 RESID 24 (G): H 7.541 7.541 7.865 -0.324 RESID 25 (R): N 126.033 126.033 117.752 8.281 RESID 25 (R): HA 4.280 4.280 3.870 0.410 RESID 25 (R): CA 55.373 55.373 57.082 -1.709 RESID 25 (R): CB 29.946 29.946 29.475 0.471 RESID 25 (R): H 8.850 8.850 8.551 0.299 RESID 26 (L): N 121.287 121.287 119.157 2.130 RESID 26 (L): HA 4.258 4.258 4.349 -0.091 RESID 26 (L): CA 56.596 56.596 55.381 1.215 RESID 26 (L): CB 42.745 42.745 43.267 -0.522 RESID 26 (L): H 8.017 8.017 7.859 0.158 RESID 27 (T): N 110.943 110.943 112.445 -1.502 RESID 27 (T): HA 4.626 4.626 4.619 0.007 RESID 27 (T): CA 58.272 58.272 60.894 -2.622 RESID 27 (T): H 7.129 7.129 7.977 -0.848 RESID 28 (L): N 124.601 124.601 124.134 0.467 RESID 28 (L): HA 3.227 3.227 3.355 -0.128 RESID 28 (L): CA 57.834 57.834 59.429 -1.595 RESID 28 (L): CB 39.912 39.912 41.956 -2.044 RESID 28 (L): H 8.404 8.404 8.255 0.149 RESID 29 (E): N 117.021 117.021 118.004 -0.983 RESID 29 (E): HA 3.886 3.886 3.815 0.071 RESID 29 (E): CA 59.967 59.967 59.505 0.462 RESID 29 (E): CB 28.813 28.813 29.333 -0.520 RESID 29 (E): H 8.361 8.361 8.711 -0.350 RESID 30 (M): N 119.159 119.159 117.786 1.373 RESID 30 (M): HA 3.999 3.999 4.455 -0.456 RESID 30 (M): CA 58.946 58.946 57.558 1.388 RESID 30 (M): CB 31.941 31.941 31.974 -0.034 RESID 30 (M): H 7.541 7.541 7.633 -0.092 RESID 31 (M): N 117.316 117.316 118.157 -0.841 RESID 31 (M): HA 3.833 3.833 4.142 -0.309 RESID 31 (M): CA 58.966 58.966 59.166 -0.200 RESID 31 (M): CB 32.253 32.253 32.256 -0.003 RESID 31 (M): H 8.310 8.310 8.054 0.256 RESID 32 (N): N 116.639 116.639 119.387 -2.748 RESID 32 (N): HA 4.958 4.958 4.415 0.543 RESID 32 (N): CA 54.275 54.275 57.122 -2.847 RESID 32 (N): CB 36.915 36.915 38.702 -1.787 RESID 32 (N): H 8.728 8.728 8.669 0.059 RESID 33 (E): N 125.338 125.338 119.279 6.059 RESID 33 (E): HA 4.186 4.186 4.213 -0.027 RESID 33 (E): CA 59.511 59.511 58.709 0.802 RESID 33 (E): CB 29.228 29.228 29.453 -0.225 RESID 33 (E): H 7.918 7.918 7.941 -0.023 RESID 34 (I): N 119.962 119.962 121.859 -1.897 RESID 34 (I): HA 3.471 3.471 3.838 -0.367 RESID 34 (I): CA 65.794 65.794 65.355 0.439 RESID 34 (I): CB 37.922 37.922 38.271 -0.349 RESID 34 (I): H 7.576 7.576 7.604 -0.028 RESID 35 (V): N 119.021 119.021 118.015 1.006 RESID 35 (V): HA 3.575 3.575 3.730 -0.155 RESID 35 (V): CA 66.145 66.145 66.164 -0.019 RESID 35 (V): CB 31.499 31.499 31.314 0.185 RESID 35 (V): H 8.657 8.657 8.534 0.123 RESID 36 (S): N 114.977 114.977 117.199 -2.222 RESID 36 (S): HA 4.171 4.171 4.557 -0.386 RESID 36 (S): CA 61.604 61.604 61.153 0.451 RESID 36 (S): CB 62.415 62.415 63.266 -0.851 RESID 36 (S): H 8.175 8.175 7.802 0.373 RESID 37 (K): N 119.000 119.000 121.671 -2.671 RESID 37 (K): HA 4.177 4.177 4.109 0.068 RESID 37 (K): CA 57.155 57.155 58.707 -1.552 RESID 37 (K): CB 30.380 30.380 32.094 -1.714 RESID 37 (K): H 7.283 7.283 8.006 -0.723 RESID 38 (M): N 119.061 119.061 118.683 0.378 RESID 38 (M): HA 3.430 3.430 3.779 -0.349 RESID 38 (M): CA 59.676 59.676 60.264 -0.588 RESID 38 (M): CB 31.961 31.961 32.660 -0.699 RESID 38 (M): H 7.740 7.740 8.041 -0.301 RESID 39 (D): N 118.445 118.445 118.486 -0.041 RESID 39 (D): HA 4.090 4.090 4.457 -0.367 RESID 39 (D): CA 58.773 58.773 57.483 1.290 RESID 39 (D): CB 43.142 43.142 40.392 2.750 RESID 39 (D): H 8.603 8.603 8.073 0.530 RESID 40 (D): N 117.427 117.427 121.080 -3.653 RESID 40 (D): HA 4.189 4.189 4.388 -0.199 RESID 40 (D): CA 57.327 57.327 57.327 -0.000 RESID 40 (D): CB 41.041 41.041 40.725 0.316 RESID 40 (D): H 8.397 8.397 7.768 0.629 RESID 41 (F): N 119.507 119.507 120.268 -0.761 RESID 41 (F): HA 3.971 3.971 4.201 -0.230 RESID 41 (F): CA 62.162 62.162 60.251 1.911 RESID 41 (F): CB 39.498 39.498 39.015 0.483 RESID 41 (F): H 8.248 8.248 7.928 0.320 RESID 42 (L): N 118.072 118.072 120.533 -2.461 RESID 42 (L): HA 3.725 3.725 4.173 -0.448 RESID 42 (L): CA 57.168 57.168 57.747 -0.579 RESID 42 (L): CB 41.649 41.649 41.289 0.360 RESID 42 (L): H 8.203 8.203 8.410 -0.207 RESID 43 (M): N 121.878 121.878 118.925 2.953 RESID 43 (M): HA 4.063 4.063 4.137 -0.074 RESID 43 (M): CA 57.664 57.664 59.190 -1.526 RESID 43 (M): CB 30.833 30.833 32.647 -1.814 RESID 43 (M): H 9.073 9.073 8.544 0.529 RESID 44 (K): N 122.276 122.276 119.345 2.931 RESID 44 (K): HA 3.865 3.865 4.032 -0.167 RESID 44 (K): CA 59.484 59.484 59.313 0.171 RESID 44 (K): CB 31.525 31.525 32.145 -0.620 RESID 44 (K): H 7.678 7.678 7.837 -0.159 RESID 46 (S): N 113.504 113.504 112.997 0.507 RESID 46 (S): HA 3.744 3.744 4.062 -0.318 RESID 46 (S): CA 61.358 61.358 61.232 0.126 RESID 46 (S): CB 62.674 62.674 62.899 -0.225 RESID 46 (S): H 8.467 8.467 7.971 0.496 RESID 47 (K): N 120.235 120.235 120.704 -0.469 RESID 47 (K): HA 3.955 3.955 4.123 -0.168 RESID 47 (K): CA 58.814 58.814 58.570 0.244 RESID 47 (K): CB 32.013 32.013 31.865 0.148 RESID 47 (K): H 7.659 7.659 7.450 0.209 RESID 48 (I): N 120.699 120.699 118.648 2.051 RESID 48 (I): HA 3.465 3.465 3.892 -0.427 RESID 48 (I): CA 66.092 66.092 63.309 2.783 RESID 48 (I): CB 37.947 37.947 38.529 -0.582 RESID 48 (I): H 7.803 7.803 7.217 0.586 RESID 49 (L): N 118.686 118.686 118.369 0.317 RESID 49 (L): HA 4.065 4.065 3.995 0.070 RESID 49 (L): CA 57.114 57.114 56.630 0.484 RESID 49 (L): CB 41.593 41.593 41.474 0.119 RESID 49 (L): H 8.671 8.671 7.437 1.234 RESID 50 (G): N 103.264 103.264 105.481 -2.217 RESID 50 (G): CA 44.546 44.546 44.819 -0.273 RESID 50 (G): H 7.422 7.422 7.763 -0.341 RESID 51 (K): N 121.616 121.616 119.908 1.708 RESID 51 (K): HA 4.270 4.270 4.222 0.048 RESID 51 (K): CA 57.328 57.328 57.186 0.142 RESID 51 (K): CB 34.176 34.176 32.706 1.470 RESID 51 (K): H 7.227 7.227 7.341 -0.114 RESID 52 (T): N 112.472 112.472 113.470 -0.998 RESID 52 (T): HA 4.363 4.363 4.648 -0.285 RESID 52 (T): CA 60.280 60.280 60.096 0.184 RESID 52 (T): CB 69.989 69.989 70.728 -0.740 RESID 52 (T): H 8.298 8.298 7.832 0.466 RESID 53 (N): N 118.660 118.660 119.333 -0.673 RESID 53 (N): HA 4.263 4.263 4.454 -0.191 RESID 53 (N): CA 56.566 56.566 55.358 1.208 RESID 53 (N): CB 38.190 38.190 37.942 0.248 RESID 53 (N): H 8.739 8.739 8.735 0.004 RESID 54 (K): N 116.241 116.241 117.835 -1.594 RESID 54 (K): HA 4.084 4.084 4.140 -0.056 RESID 54 (K): CA 57.551 57.551 57.624 -0.073 RESID 54 (K): CB 32.378 32.378 32.057 0.321 RESID 54 (K): H 7.949 7.949 7.852 0.097 RESID 55 (Q): N 116.389 116.389 116.750 -0.361 RESID 55 (Q): HA 4.183 4.183 4.297 -0.114 RESID 55 (Q): CA 55.621 55.621 55.539 0.082 RESID 55 (Q): CB 30.523 30.523 30.174 0.349 RESID 55 (Q): H 7.492 7.492 7.699 -0.207 RESID 56 (L): N 120.014 120.014 121.306 -1.292 RESID 56 (L): HA 4.447 4.447 4.195 0.252 RESID 56 (L): CA 55.325 55.325 55.867 -0.542 RESID 56 (L): CB 43.024 43.024 42.329 0.695 RESID 56 (L): H 7.137 7.137 8.065 -0.928 RESID 57 (T): N 115.673 115.673 115.633 0.040 RESID 57 (T): HA 4.491 4.491 4.631 -0.140 RESID 57 (T): CA 59.638 59.638 59.617 0.021 RESID 57 (T): CB 71.233 71.233 71.026 0.207 RESID 57 (T): H 8.986 8.986 7.914 1.072 RESID 58 (R): N 121.180 121.180 120.832 0.348 RESID 58 (R): HA 3.877 3.877 4.003 -0.126 RESID 58 (R): CA 59.817 59.817 59.416 0.401 RESID 58 (R): CB 29.331 29.331 29.953 -0.622 RESID 58 (R): H 8.783 8.783 8.848 -0.065 RESID 59 (S): N 113.863 113.863 113.766 0.097 RESID 59 (S): HA 4.116 4.116 4.396 -0.280 RESID 59 (S): CA 60.988 60.988 61.845 -0.857 RESID 59 (S): CB 62.156 62.156 62.699 -0.543 RESID 59 (S): H 8.198 8.198 8.110 0.088 RESID 60 (D): N 122.780 122.780 122.360 0.420 RESID 60 (D): HA 4.052 4.052 4.488 -0.436 RESID 60 (D): CA 56.538 56.538 56.391 0.147 RESID 60 (D): CB 41.978 41.978 40.845 1.133 RESID 60 (D): H 7.623 7.623 8.060 -0.437 RESID 61 (R): N 117.219 117.219 119.995 -2.776 RESID 61 (R): HA 3.719 3.719 4.128 -0.409 RESID 61 (R): CA 59.537 59.537 59.462 0.075 RESID 61 (R): CB 29.604 29.604 30.638 -1.034 RESID 61 (R): H 7.966 7.966 7.953 0.013 RESID 62 (E): N 118.341 118.341 120.024 -1.683 RESID 62 (E): HA 3.942 3.942 4.120 -0.178 RESID 62 (E): CA 59.036 59.036 59.471 -0.435 RESID 62 (E): CB 29.483 29.483 29.414 0.069 RESID 62 (E): H 7.556 7.556 8.318 -0.762 RESID 63 (V): N 116.650 116.650 116.865 -0.215 RESID 63 (V): HA 3.581 3.581 3.892 -0.311 RESID 63 (V): CA 64.617 64.617 65.899 -1.282 RESID 63 (V): CB 30.281 30.281 31.744 -1.462 RESID 63 (V): H 7.398 7.398 7.702 -0.304 RESID 64 (L): N 121.502 121.502 121.161 0.341 RESID 64 (L): HA 3.708 3.708 4.062 -0.354 RESID 64 (L): CA 57.867 57.867 58.006 -0.139 RESID 64 (L): CB 41.936 41.936 40.879 1.057 RESID 64 (L): H 7.889 7.889 7.869 0.020 RESID 65 (D): N 119.200 119.200 119.118 0.082 RESID 65 (D): HA 4.392 4.392 4.365 0.027 RESID 65 (D): CA 57.262 57.262 57.873 -0.611 RESID 65 (D): CB 39.725 39.725 40.800 -1.075 RESID 65 (D): H 7.846 7.846 8.034 -0.188 RESID 66 (N): N 120.252 120.252 119.453 0.799 RESID 66 (N): HA 4.503 4.503 4.802 -0.299 RESID 66 (N): CA 56.090 56.090 56.036 0.054 RESID 66 (N): CB 38.019 38.019 38.972 -0.953 RESID 66 (N): H 7.480 7.480 7.983 -0.503 RESID 67 (W): N 122.830 122.830 122.848 -0.018 RESID 67 (W): HA 4.499 4.499 4.338 0.161 RESID 67 (W): CA 58.287 58.287 62.199 -3.912 RESID 67 (W): CB 28.064 28.064 29.378 -1.314 RESID 67 (W): H 8.730 8.730 8.770 -0.040 RESID 68 (R): N 120.279 120.279 117.357 2.922 RESID 68 (R): HA 4.843 4.843 3.965 0.878 RESID 68 (R): CA 58.177 58.177 59.303 -1.126 RESID 68 (R): CB 28.306 28.306 29.739 -1.433 RESID 68 (R): H 7.976 7.976 8.208 -0.232 RESID 69 (E): N 121.656 121.656 121.266 0.390 RESID 69 (E): HA 4.282 4.282 4.228 0.054 RESID 69 (E): CA 59.305 59.305 58.924 0.381 RESID 69 (E): CB 29.982 29.982 29.490 0.492 RESID 69 (E): H 8.676 8.676 7.575 1.101 RESID 70 (L): N 120.066 120.066 119.872 0.194 RESID 70 (L): HA 4.135 4.135 4.229 -0.094 RESID 70 (L): CA 58.001 58.001 58.072 -0.071 RESID 70 (L): CB 42.370 42.370 42.225 0.145 RESID 70 (L): H 7.963 7.963 8.449 -0.486 RESID 71 (E): N 118.326 118.326 119.096 -0.770 RESID 71 (E): HA 3.565 3.565 4.040 -0.475 RESID 71 (E): CA 59.318 59.318 59.026 0.292 RESID 71 (E): CB 30.170 30.170 29.199 0.971 RESID 71 (E): H 8.278 8.278 8.089 0.189 RESID 72 (M): N 117.881 117.881 114.550 3.331 RESID 72 (M): HA 4.163 4.163 4.575 -0.412 RESID 72 (M): CA 57.906 57.906 57.444 0.462 RESID 72 (M): CB 32.006 32.006 33.102 -1.096 RESID 72 (M): H 7.966 7.966 7.550 0.416 RESID 73 (K): N 119.844 119.844 119.036 0.808 RESID 73 (K): HA 4.057 4.057 4.307 -0.250 RESID 73 (K): CA 58.117 58.117 57.161 0.956 RESID 73 (K): CB 32.393 32.393 32.596 -0.203 RESID 73 (K): H 7.959 7.959 7.708 0.251 RESID 74 (A): N 120.588 120.588 119.375 1.213 RESID 74 (A): HA 4.017 4.017 4.407 -0.390 RESID 74 (A): CA 53.110 53.110 51.952 1.158 RESID 74 (A): CB 18.496 18.496 18.634 -0.138 RESID 74 (A): H 7.504 7.504 7.535 -0.031 RESID 75 (R): N 111.895 111.895 116.213 -4.318 RESID 75 (R): HA 3.805 3.805 3.885 -0.080 RESID 75 (R): CA 57.373 57.373 57.409 -0.036 RESID 75 (R): CB 27.396 27.396 28.150 -0.754 RESID 75 (R): H 7.550 7.550 8.054 -0.504 RESID 76 (K): N 114.585 114.585 116.323 -1.738 RESID 76 (K): HA 4.114 4.114 4.306 -0.192 RESID 76 (K): CA 55.502 55.502 56.048 -0.546 RESID 76 (K): CB 32.276 32.276 34.587 -2.311 RESID 76 (K): H 7.810 7.810 7.926 -0.116 RESID 77 (R): N 119.199 119.199 121.335 -2.136 RESID 77 (R): HA 4.048 4.048 4.467 -0.419 RESID 77 (R): CA 55.690 55.690 54.547 1.143 RESID 77 (R): CB 30.476 30.476 28.898 1.578 RESID 77 (R): H 7.916 7.916 8.416 -0.500 RESID 78 (L): HA 4.163 4.163 4.183 -0.020 RESID 80 (T): N 110.230 110.230 116.185 -5.955 RESID 80 (T): HA 4.526 4.526 4.393 0.134 RESID 80 (T): CA 58.081 58.081 61.569 -3.488 RESID 80 (T): CB 67.980 67.980 69.914 -1.934 RESID 80 (T): H 6.530 6.530 7.593 -1.063 RESID 81 (T): N 114.552 114.552 118.929 -4.377 RESID 81 (T): HA 4.260 4.260 3.139 1.121 RESID 81 (T): CA 61.767 61.767 63.903 -2.136 RESID 81 (T): CB 68.383 68.383 68.370 0.013 RESID 81 (T): H 7.674 7.674 8.460 -0.786 RESID 82 (L): N 127.155 127.155 123.974 3.181 RESID 82 (L): HA 3.992 3.992 4.621 -0.629 RESID 82 (L): CA 52.714 52.714 54.870 -2.156 RESID 82 (L): CB 39.378 39.378 40.240 -0.862 RESID 82 (L): H 8.465 8.465 7.715 0.750 RESID 83 (F): N 113.552 113.552 117.475 -3.923 RESID 83 (F): HA 5.922 5.922 5.448 0.474 RESID 83 (F): CA 53.664 53.664 53.958 -0.293 RESID 83 (F): CB 43.049 43.049 41.768 1.281 RESID 83 (F): H 6.370 6.370 7.755 -1.385 RESID 84 (F): N 116.628 116.628 113.933 2.695 RESID 84 (F): HA 5.275 5.275 5.199 0.076 RESID 84 (F): CA 55.351 55.351 55.599 -0.248 RESID 84 (F): CB 42.823 42.823 40.836 1.987 RESID 84 (F): H 9.579 9.579 7.767 1.812 RESID 85 (I): N 113.827 113.827 114.399 -0.572 RESID 85 (I): HA 5.142 5.142 5.151 -0.009 RESID 85 (I): CA 59.286 59.286 59.411 -0.126 RESID 85 (I): CB 41.287 41.287 40.606 0.681 RESID 85 (I): H 9.410 9.410 8.301 1.109 RESID 86 (E): N 124.724 124.724 123.765 0.959 RESID 86 (E): HA 3.625 3.625 3.816 -0.191 RESID 86 (E): CA 60.716 60.716 60.363 0.353 RESID 86 (E): CB 29.010 29.010 29.489 -0.479 RESID 86 (E): H 9.957 9.957 8.704 1.253 RESID 87 (T): N 106.336 106.336 110.925 -4.589 RESID 87 (T): HA 3.695 3.695 4.156 -0.461 RESID 87 (T): CA 63.680 63.680 64.425 -0.745 RESID 87 (T): CB 67.530 67.530 67.957 -0.427 RESID 87 (T): H 7.659 7.659 7.984 -0.325 RESID 88 (D): N 119.814 119.814 119.835 -0.021 RESID 88 (D): HA 4.214 4.214 4.857 -0.643 RESID 88 (D): CA 56.498 56.498 55.195 1.303 RESID 88 (D): CB 41.081 41.081 41.914 -0.833 RESID 88 (D): H 7.605 7.605 8.220 -0.615 RESID 89 (I): N 113.246 113.246 118.181 -4.935 RESID 89 (I): HA 3.814 3.814 4.248 -0.434 RESID 89 (I): CA 58.507 58.507 61.255 -2.748 RESID 89 (I): CB 36.800 36.800 39.184 -2.384 RESID 89 (I): H 6.538 6.538 7.238 -0.700 RESID 90 (R): N 119.499 119.499 123.282 -3.783 RESID 90 (R): HA 3.616 3.616 3.971 -0.355 RESID 90 (R): CA 62.065 62.065 61.207 0.858 RESID 90 (R): CB 28.893 28.893 28.364 0.528 RESID 90 (R): H 7.721 7.721 8.441 -0.720 RESID 92 (M): N 113.492 113.492 116.606 -3.114 RESID 92 (M): HA 4.175 4.175 4.438 -0.263 RESID 92 (M): CA 55.799 55.799 56.051 -0.252 RESID 92 (M): CB 33.950 33.950 34.369 -0.419 RESID 92 (M): H 7.549 7.549 7.772 -0.223 RESID 93 (L): N 117.943 117.943 118.155 -0.212 RESID 93 (L): HA 4.434 4.434 4.200 0.234 RESID 93 (L): CA 52.855 52.855 55.592 -2.737 RESID 93 (L): CB 42.859 42.859 42.598 0.261 RESID 93 (L): H 7.297 7.297 7.363 -0.066 RESID 94 (Q): N 121.536 121.536 116.942 4.594 RESID 94 (Q): HA 4.168 4.168 4.371 -0.203 RESID 94 (Q): CA 56.091 56.091 55.269 0.822 RESID 94 (Q): CB 29.163 29.163 31.290 -2.127 RESID 94 (Q): H 8.675 8.675 8.100 0.575 RESID 95 (D): N 123.380 123.380 126.448 -3.068 RESID 95 (D): HA 3.884 3.884 4.355 -0.471 RESID 95 (D): CA 58.493 58.493 57.018 1.475 RESID 95 (D): CB 40.180 40.180 40.886 -0.706 RESID 95 (D): H 8.804 8.804 8.854 -0.050 RESID 96 (R): N 115.337 115.337 117.801 -2.464 RESID 96 (R): HA 4.089 4.089 4.347 -0.258 RESID 96 (R): CA 57.807 57.807 56.546 1.261 RESID 96 (R): CB 29.431 29.431 29.148 0.283 RESID 96 (R): H 8.652 8.652 8.116 0.536 RESID 97 (L): N 118.485 118.485 120.580 -2.095 RESID 97 (L): HA 4.390 4.390 4.283 0.107 RESID 97 (L): CA 54.411 54.411 54.768 -0.357 RESID 97 (L): CB 44.094 44.094 42.627 1.467 RESID 97 (L): H 7.776 7.776 7.500 0.276 RESID 98 (R): N 119.863 119.863 116.185 3.678 RESID 98 (R): HA 3.909 3.909 4.054 -0.145 RESID 98 (R): CA 62.291 62.291 56.535 5.756 RESID 98 (R): CB 27.825 27.825 28.415 -0.590 RESID 98 (R): H 7.553 7.553 7.439 0.114 RESID 100 (S): N 111.387 111.387 117.140 -5.753 RESID 100 (S): HA 4.360 4.360 4.468 -0.108 RESID 100 (S): CA 59.923 59.923 59.184 0.739 RESID 100 (S): CB 63.304 63.304 64.077 -0.773 RESID 100 (S): H 7.616 7.616 8.538 -0.922 RESID 101 (F): N 123.367 123.367 123.028 0.339 RESID 101 (F): HA 3.706 3.706 4.024 -0.318 RESID 101 (F): CA 62.716 62.716 62.332 0.384 RESID 101 (F): CB 38.645 38.645 39.060 -0.415 RESID 101 (F): H 7.722 7.722 8.325 -0.603 RESID 102 (A): N 117.466 117.466 118.224 -0.758 RESID 102 (A): HA 3.876 3.876 4.163 -0.287 RESID 102 (A): CA 54.538 54.538 54.549 -0.011 RESID 102 (A): CB 18.130 18.130 18.137 -0.007 RESID 102 (A): H 8.525 8.525 8.774 -0.249 RESID 103 (K): N 115.077 115.077 116.930 -1.853 RESID 103 (K): HA 4.065 4.065 4.418 -0.353 RESID 103 (K): CA 56.736 56.736 57.040 -0.304 RESID 103 (K): CB 32.047 32.047 33.102 -1.055 RESID 103 (K): H 7.000 7.000 7.843 -0.843 RESID 104 (A): N 119.948 119.948 123.015 -3.067 RESID 104 (A): HA 3.808 3.808 4.296 -0.488 RESID 104 (A): CA 53.999 53.999 53.602 0.397 RESID 104 (A): CB 17.915 17.915 18.437 -0.522 RESID 104 (A): H 7.955 7.955 7.898 0.057 RESID 105 (I): N 116.011 116.011 119.753 -3.742 RESID 105 (I): HA 3.449 3.449 3.650 -0.201 RESID 105 (I): CA 64.199 64.199 64.962 -0.763 RESID 105 (I): CB 32.997 32.997 35.029 -2.032 RESID 105 (I): H 7.030 7.030 8.047 -1.017 RESID 106 (P): HA 4.033 4.033 4.378 -0.345 RESID 106 (P): CA 65.922 65.922 65.835 0.086 RESID 106 (P): CB 30.963 30.963 30.989 -0.026 RESID 107 (C): N 115.533 115.533 116.108 -0.575 RESID 107 (C): HA 3.874 3.874 4.424 -0.550 RESID 107 (C): CA 61.937 61.937 60.747 1.190 RESID 107 (C): CB 26.904 26.904 26.627 0.277 RESID 107 (C): H 6.558 6.558 7.695 -1.137 RESID 108 (L): HA 3.853 3.853 4.421 -0.568 RESID 109 (R): N 120.576 120.576 118.230 2.346 RESID 109 (R): HA 4.392 4.392 4.297 0.095 RESID 109 (R): CA 58.461 58.461 58.322 0.139 RESID 109 (R): CB 30.267 30.267 29.645 0.622 RESID 109 (R): H 8.507 8.507 7.858 0.649 RESID 110 (H): N 122.218 122.218 121.549 0.669 RESID 110 (H): HA 4.086 4.086 4.309 -0.223 RESID 110 (H): CA 60.758 60.758 59.333 1.425 RESID 110 (H): CB 30.895 30.895 29.773 1.122 RESID 110 (H): H 7.998 7.998 8.234 -0.236 RESID 111 (I): N 105.612 105.612 110.392 -4.780 RESID 111 (I): HA 4.330 4.330 4.077 0.253 RESID 111 (I): CA 60.593 60.593 60.718 -0.125 RESID 111 (I): CB 36.950 36.950 38.423 -1.473 RESID 111 (I): H 6.904 6.904 7.185 -0.281 RESID 112 (R): N 114.782 114.782 117.114 -2.332 RESID 112 (R): HA 3.901 3.901 4.098 -0.197 RESID 112 (R): CA 57.315 57.315 57.240 0.075 RESID 112 (R): CB 26.240 26.240 27.005 -0.765 RESID 112 (R): H 7.660 7.660 7.922 -0.262 RESID 113 (R): N 114.996 114.996 115.503 -0.507 RESID 113 (R): HA 4.250 4.250 4.527 -0.277 RESID 113 (R): CA 55.654 55.654 56.567 -0.913 RESID 113 (R): CB 33.122 33.122 33.475 -0.353 RESID 113 (R): H 8.149 8.149 7.739 0.410 RESID 114 (I): N 112.019 112.019 112.984 -0.965 RESID 114 (I): HA 4.874 4.874 5.014 -0.140 RESID 114 (I): CA 56.602 56.602 59.185 -2.583 RESID 114 (I): CB 42.400 42.400 41.635 0.765 RESID 114 (I): H 6.810 6.810 7.306 -0.496 RESID 115 (R): N 122.894 122.894 118.753 4.141 RESID 115 (R): HA 4.357 4.357 4.751 -0.394 RESID 115 (R): CA 54.112 54.112 54.643 -0.531 RESID 115 (R): CB 33.058 33.058 35.082 -2.024 RESID 115 (R): H 8.822 8.822 8.296 0.526 RESID 116 (E): N 118.962 118.962 118.624 0.338 RESID 116 (E): HA 5.315 5.315 4.825 0.490 RESID 116 (E): CA 53.102 53.102 54.737 -1.635 RESID 116 (E): CB 34.934 34.934 32.611 2.323 RESID 116 (E): H 8.329 8.329 8.374 -0.045 RESID 117 (E): N 124.627 124.627 125.098 -0.471 RESID 117 (E): HA 4.531 4.531 4.583 -0.052 RESID 117 (E): CA 55.112 55.112 55.326 -0.214 RESID 117 (E): CB 33.333 33.333 31.791 1.542 RESID 117 (E): H 9.028 9.028 8.154 0.874 RESID 118 (R): N 127.916 127.916 128.403 -0.487 RESID 118 (R): HA 4.612 4.612 4.393 0.219 RESID 118 (R): CA 55.793 55.793 55.484 0.309 RESID 118 (R): CB 30.141 30.141 29.308 0.833 RESID 118 (R): H 8.952 8.952 8.637 0.315 RESID 119 (C): N 126.785 126.785 128.233 -1.448 RESID 119 (C): HA 4.658 4.658 4.606 0.052 RESID 119 (C): CA 56.448 56.448 58.168 -1.720 RESID 119 (C): CB 28.192 28.192 27.379 0.813 RESID 119 (C): H 8.831 8.831 8.223 0.608 RESID 120 (G): N 117.456 117.456 114.659 2.797 RESID 120 (G): CA 44.512 44.512 45.144 -0.632 RESID 120 (G): H 8.873 8.873 8.434 0.439 RESID 122 (L): N 121.777 121.777 117.735 4.042 RESID 122 (L): HA 4.438 4.438 4.533 -0.095 RESID 122 (L): CA 53.609 53.609 53.883 -0.274 RESID 122 (L): CB 44.979 44.979 45.855 -0.876 RESID 122 (L): H 7.270 7.270 7.827 -0.557 RESID 123 (T): N 118.668 118.668 114.814 3.854 RESID 123 (T): HA 4.407 4.407 4.720 -0.313 RESID 123 (T): CA 61.769 61.769 61.495 0.274 RESID 123 (T): CB 69.263 69.263 70.395 -1.132 RESID 123 (T): H 7.649 7.649 7.989 -0.340 RESID 124 (F): N 125.265 125.265 124.372 0.893 RESID 124 (F): HA 4.271 4.271 5.340 -1.069 RESID 124 (F): CA 56.587 56.587 55.154 1.433 RESID 124 (F): CB 42.028 42.028 41.304 0.723 RESID 124 (F): H 8.553 8.553 8.124 0.429 RESID 125 (Y): N 118.544 118.544 116.088 2.456 RESID 125 (Y): HA 5.286 5.286 4.771 0.515 RESID 125 (Y): CA 55.750 55.750 56.687 -0.937 RESID 125 (Y): CB 40.118 40.118 40.769 -0.651 RESID 125 (Y): H 8.616 8.616 8.129 0.487 RESID 126 (Y): N 115.848 115.848 117.788 -1.940 RESID 126 (Y): HA 5.260 5.260 5.395 -0.135 RESID 126 (Y): CA 53.928 53.928 53.023 0.905 RESID 126 (Y): CB 37.942 37.942 39.712 -1.770 RESID 126 (Y): H 8.357 8.357 7.527 0.830 RESID 127 (P): HA 4.622 4.622 4.604 0.018 RESID 127 (P): CA 62.929 62.929 62.556 0.373 RESID 128 (G): N 108.039 108.039 115.474 -7.435 RESID 128 (G): CA 44.707 44.707 45.533 -0.826 RESID 128 (G): H 7.730 7.730 7.953 -0.223 RESID 129 (S): N 114.228 114.228 115.217 -0.989 RESID 129 (S): HA 4.438 4.438 4.557 -0.119 RESID 129 (S): CA 57.566 57.566 58.779 -1.213 RESID 129 (S): CB 63.772 63.772 63.426 0.346 RESID 129 (S): H 8.102 8.102 8.358 -0.256 N HA C CA CB H RESID 4 (I): 4.252 -0.014 ----- 1.045 0.384 0.476 RESID 5 (R): 2.167 0.202 ----- -2.741 -0.189 -0.504 RESID 6 (I): 2.515 -0.317 ----- 1.480 -0.600 0.256 RESID 7 (V): 7.071 -0.464 ----- 0.190 -1.958 1.558 RESID 9 (Q): 1.426 -0.390 ----- -0.142 0.846 -0.022 RESID 10 (I): 8.517 -0.491 ----- 0.429 -2.098 1.803 RESID 11 (T): ----- -0.040 ----- -0.303 1.354 ----- RESID 12 (D): 1.397 -0.252 ----- 0.433 0.167 0.136 RESID 13 (E): -1.398 -0.378 ----- 1.234 -0.434 -0.403 RESID 14 (E): 0.008 -0.362 ----- 1.351 1.185 -0.126 RESID 15 (F): 0.714 -0.552 ----- 0.146 0.195 -0.094 RESID 16 (K): -1.035 -0.082 ----- -0.035 1.124 -0.015 RESID 17 (T): -1.674 -0.015 ----- -1.230 0.784 0.141 RESID 18 (I): 0.784 -0.873 ----- 1.439 -1.514 -0.213 RESID 20 (K): 4.010 -0.207 ----- 0.146 -0.016 -0.138 RESID 21 (Y): -2.334 0.022 ----- -1.162 -1.562 -0.246 RESID 22 (Q): 3.241 -0.423 ----- 0.449 -0.560 -1.121 RESID 23 (L): -0.776 -0.205 ----- 0.014 0.981 -0.656 RESID 24 (G): -2.308 ----- ----- 1.952 ----- -0.324 RESID 25 (R): 8.281 0.410 ----- -1.709 0.471 0.299 RESID 26 (L): 2.130 -0.091 ----- 1.215 -0.522 0.158 RESID 27 (T): -1.502 0.007 ----- -2.622 ----- -0.848 RESID 28 (L): 0.467 -0.128 ----- -1.595 -2.044 0.149 RESID 29 (E): -0.983 0.071 ----- 0.462 -0.520 -0.350 RESID 30 (M): 1.373 -0.456 ----- 1.388 -0.034 -0.092 RESID 31 (M): -0.841 -0.309 ----- -0.200 -0.003 0.256 RESID 32 (N): -2.748 0.543 ----- -2.847 -1.787 0.059 RESID 33 (E): 6.059 -0.027 ----- 0.802 -0.225 -0.023 RESID 34 (I): -1.897 -0.367 ----- 0.439 -0.349 -0.028 RESID 35 (V): 1.006 -0.155 ----- -0.019 0.185 0.123 RESID 36 (S): -2.222 -0.386 ----- 0.451 -0.851 0.373 RESID 37 (K): -2.671 0.068 ----- -1.552 -1.714 -0.723 RESID 38 (M): 0.378 -0.349 ----- -0.588 -0.699 -0.301 RESID 39 (D): -0.041 -0.367 ----- 1.290 2.750 0.530 RESID 40 (D): -3.653 -0.199 ----- -0.000 0.316 0.629 RESID 41 (F): -0.761 -0.230 ----- 1.911 0.483 0.320 RESID 42 (L): -2.461 -0.448 ----- -0.579 0.360 -0.207 RESID 43 (M): 2.953 -0.074 ----- -1.526 -1.814 0.529 RESID 44 (K): 2.931 -0.167 ----- 0.171 -0.620 -0.159 RESID 46 (S): 0.507 -0.318 ----- 0.126 -0.225 0.496 RESID 47 (K): -0.469 -0.168 ----- 0.244 0.148 0.209 RESID 48 (I): 2.051 -0.427 ----- 2.783 -0.582 0.586 RESID 49 (L): 0.317 0.070 ----- 0.484 0.119 1.234 RESID 50 (G): -2.217 ----- ----- -0.273 ----- -0.341 RESID 51 (K): 1.708 0.048 ----- 0.142 1.470 -0.114 RESID 52 (T): -0.998 -0.285 ----- 0.184 -0.740 0.466 RESID 53 (N): -0.673 -0.191 ----- 1.208 0.248 0.004 RESID 54 (K): -1.594 -0.056 ----- -0.073 0.321 0.097 RESID 55 (Q): -0.361 -0.114 ----- 0.082 0.349 -0.207 RESID 56 (L): -1.292 0.252 ----- -0.542 0.695 -0.928 RESID 57 (T): 0.040 -0.140 ----- 0.021 0.207 1.072 RESID 58 (R): 0.348 -0.126 ----- 0.401 -0.622 -0.065 RESID 59 (S): 0.097 -0.280 ----- -0.857 -0.543 0.088 RESID 60 (D): 0.420 -0.436 ----- 0.147 1.133 -0.437 RESID 61 (R): -2.776 -0.409 ----- 0.075 -1.034 0.013 RESID 62 (E): -1.683 -0.178 ----- -0.435 0.069 -0.762 RESID 63 (V): -0.215 -0.311 ----- -1.282 -1.462 -0.304 RESID 64 (L): 0.341 -0.354 ----- -0.139 1.057 0.020 RESID 65 (D): 0.082 0.027 ----- -0.611 -1.075 -0.188 RESID 66 (N): 0.799 -0.299 ----- 0.054 -0.953 -0.503 RESID 67 (W): -0.018 0.161 ----- -3.912 -1.314 -0.040 RESID 68 (R): 2.922 0.878 ----- -1.126 -1.433 -0.232 RESID 69 (E): 0.390 0.054 ----- 0.381 0.492 1.101 RESID 70 (L): 0.194 -0.094 ----- -0.071 0.145 -0.486 RESID 71 (E): -0.770 -0.475 ----- 0.292 0.971 0.189 RESID 72 (M): 3.331 -0.412 ----- 0.462 -1.096 0.416 RESID 73 (K): 0.808 -0.250 ----- 0.956 -0.203 0.251 RESID 74 (A): 1.213 -0.390 ----- 1.158 -0.138 -0.031 RESID 75 (R): -4.318 -0.080 ----- -0.036 -0.754 -0.504 RESID 76 (K): -1.738 -0.192 ----- -0.546 -2.311 -0.116 RESID 77 (R): -2.136 -0.419 ----- 1.143 1.578 -0.500 RESID 78 (L): ----- -0.020 ----- ----- ----- ----- RESID 80 (T): -5.955 0.134 ----- -3.488 -1.934 -1.063 RESID 81 (T): -4.377 1.121 ----- -2.136 0.013 -0.786 RESID 82 (L): 3.181 -0.629 ----- -2.156 -0.862 0.750 RESID 83 (F): -3.923 0.474 ----- -0.293 1.281 -1.385 RESID 84 (F): 2.695 0.076 ----- -0.248 1.987 1.812 RESID 85 (I): -0.572 -0.009 ----- -0.126 0.681 1.109 RESID 86 (E): 0.959 -0.191 ----- 0.353 -0.479 1.253 RESID 87 (T): -4.589 -0.461 ----- -0.745 -0.427 -0.325 RESID 88 (D): -0.021 -0.643 ----- 1.303 -0.833 -0.615 RESID 89 (I): -4.935 -0.434 ----- -2.748 -2.384 -0.700 RESID 90 (R): -3.783 -0.355 ----- 0.858 0.528 -0.720 RESID 92 (M): -3.114 -0.263 ----- -0.252 -0.419 -0.223 RESID 93 (L): -0.212 0.234 ----- -2.737 0.261 -0.066 RESID 94 (Q): 4.594 -0.203 ----- 0.822 -2.127 0.575 RESID 95 (D): -3.068 -0.471 ----- 1.475 -0.706 -0.050 RESID 96 (R): -2.464 -0.258 ----- 1.261 0.283 0.536 RESID 97 (L): -2.095 0.107 ----- -0.357 1.467 0.276 RESID 98 (R): 3.678 -0.145 ----- 5.756 -0.590 0.114 RESID 100 (S): -5.753 -0.108 ----- 0.739 -0.773 -0.922 RESID 101 (F): 0.339 -0.318 ----- 0.384 -0.415 -0.603 RESID 102 (A): -0.758 -0.287 ----- -0.011 -0.007 -0.249 RESID 103 (K): -1.853 -0.353 ----- -0.304 -1.055 -0.843 RESID 104 (A): -3.067 -0.488 ----- 0.397 -0.522 0.057 RESID 105 (I): -3.742 -0.201 ----- -0.763 -2.032 -1.017 RESID 106 (P): ----- -0.345 ----- 0.086 -0.026 ----- RESID 107 (C): -0.575 -0.550 ----- 1.190 0.277 -1.137 RESID 108 (L): ----- -0.568 ----- ----- ----- ----- RESID 109 (R): 2.346 0.095 ----- 0.139 0.622 0.649 RESID 110 (H): 0.669 -0.223 ----- 1.425 1.122 -0.236 RESID 111 (I): -4.780 0.253 ----- -0.125 -1.473 -0.281 RESID 112 (R): -2.332 -0.197 ----- 0.075 -0.765 -0.262 RESID 113 (R): -0.507 -0.277 ----- -0.913 -0.353 0.410 RESID 114 (I): -0.965 -0.140 ----- -2.583 0.765 -0.496 RESID 115 (R): 4.141 -0.394 ----- -0.531 -2.024 0.526 RESID 116 (E): 0.338 0.490 ----- -1.635 2.323 -0.045 RESID 117 (E): -0.471 -0.052 ----- -0.214 1.542 0.874 RESID 118 (R): -0.487 0.219 ----- 0.309 0.833 0.315 RESID 119 (C): -1.448 0.052 ----- -1.720 0.813 0.608 RESID 120 (G): 2.797 ----- ----- -0.632 ----- 0.439 RESID 122 (L): 4.042 -0.095 ----- -0.274 -0.876 -0.557 RESID 123 (T): 3.854 -0.313 ----- 0.274 -1.132 -0.340 RESID 124 (F): 0.893 -1.069 ----- 1.433 0.723 0.429 RESID 125 (Y): 2.456 0.515 ----- -0.937 -0.651 0.487 RESID 126 (Y): -1.940 -0.135 ----- 0.905 -1.770 0.830 RESID 127 (P): ----- 0.018 ----- 0.373 ----- ----- RESID 128 (G): -7.435 ----- ----- -0.826 ----- -0.223 RESID 129 (S): -0.989 -0.119 ----- -1.213 0.346 -0.256 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 115 Average Difference: 0.092 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 124 Average Difference: 0.151 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 118 Average Difference: 0.068 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 112 Average Difference: 0.200 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 115 Average Difference: -0.000 +/- 0.598 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 118.738 2.025 RESID 3 (D): HA 4.487 4.487 4.536 -0.049 RESID 3 (D): CA 54.131 54.131 54.721 -0.590 RESID 3 (D): CB 40.887 40.887 40.786 0.101 RESID 3 (D): H 8.327 8.327 8.224 0.103 RESID 4 (I): N 121.147 121.147 118.896 2.251 RESID 4 (I): HA 4.045 4.045 4.549 -0.504 RESID 4 (I): CA 60.723 60.723 58.588 2.135 RESID 4 (I): CB 38.460 38.460 40.012 -1.552 RESID 4 (I): H 7.971 7.971 7.897 0.074 RESID 5 (R): N 123.685 123.685 122.209 1.476 RESID 5 (R): HA 4.471 4.471 4.156 0.315 RESID 5 (R): CA 54.419 54.419 57.247 -2.828 RESID 5 (R): CB 30.142 30.142 30.558 -0.416 RESID 5 (R): H 8.067 8.067 8.468 -0.401 RESID 6 (I): N 124.881 124.881 115.768 9.113 RESID 6 (I): HA 3.783 3.783 4.456 -0.673 RESID 6 (I): CA 63.441 63.441 61.333 2.108 RESID 6 (I): CB 38.184 38.184 39.517 -1.333 RESID 6 (I): H 9.083 9.083 8.691 0.392 RESID 7 (V): N 120.527 120.527 115.885 4.642 RESID 7 (V): HA 4.091 4.091 4.540 -0.449 RESID 7 (V): CA 58.665 58.665 59.285 -0.620 RESID 7 (V): CB 31.692 31.692 33.392 -1.700 RESID 7 (V): H 9.067 9.067 7.902 1.165 RESID 9 (Q): N 120.479 120.479 118.204 2.275 RESID 9 (Q): HA 3.860 3.860 4.325 -0.465 RESID 9 (Q): CA 55.899 55.899 55.554 0.345 RESID 9 (Q): CB 29.822 29.822 29.305 0.517 RESID 9 (Q): H 8.305 8.305 8.288 0.017 RESID 10 (I): N 125.746 125.746 117.576 8.170 RESID 10 (I): HA 4.050 4.050 4.518 -0.468 RESID 10 (I): CA 60.287 60.287 59.901 0.386 RESID 10 (I): CB 37.150 37.150 38.998 -1.848 RESID 10 (I): H 10.040 10.040 8.243 1.797 RESID 11 (T): HA 4.459 4.459 4.450 0.009 RESID 11 (T): CA 60.124 60.124 60.853 -0.729 RESID 11 (T): CB 71.036 71.036 70.073 0.963 RESID 12 (D): N 121.634 121.634 120.665 0.969 RESID 12 (D): HA 4.233 4.233 4.481 -0.248 RESID 12 (D): CA 57.791 57.791 57.400 0.391 RESID 12 (D): CB 40.845 40.845 40.465 0.380 RESID 12 (D): H 8.892 8.892 8.742 0.150 RESID 13 (E): N 117.207 117.207 117.358 -0.151 RESID 13 (E): HA 3.849 3.849 4.211 -0.362 RESID 13 (E): CA 59.683 59.683 58.389 1.294 RESID 13 (E): CB 29.155 29.155 29.659 -0.504 RESID 13 (E): H 8.421 8.421 8.543 -0.122 RESID 14 (E): N 118.579 118.579 116.891 1.688 RESID 14 (E): HA 3.977 3.977 4.362 -0.385 RESID 14 (E): CA 58.493 58.493 57.111 1.382 RESID 14 (E): CB 31.415 31.415 30.288 1.127 RESID 14 (E): H 7.647 7.647 7.699 -0.052 RESID 15 (F): N 122.867 122.867 122.111 0.756 RESID 15 (F): HA 3.845 3.845 4.394 -0.549 RESID 15 (F): CA 61.006 61.006 60.864 0.142 RESID 15 (F): CB 39.857 39.857 39.744 0.113 RESID 15 (F): H 8.823 8.823 8.831 -0.008 RESID 16 (K): N 115.192 115.192 116.540 -1.348 RESID 16 (K): HA 3.963 3.963 4.046 -0.083 RESID 16 (K): CA 58.086 58.086 57.886 0.200 RESID 16 (K): CB 32.608 32.608 31.294 1.314 RESID 16 (K): H 7.742 7.742 7.798 -0.056 RESID 17 (T): N 108.709 108.709 111.568 -2.859 RESID 17 (T): HA 4.269 4.269 4.206 0.063 RESID 17 (T): CA 61.767 61.767 63.239 -1.472 RESID 17 (T): CB 69.956 69.956 69.094 0.862 RESID 17 (T): H 7.518 7.518 7.248 0.270 RESID 18 (I): N 124.707 124.707 123.629 1.078 RESID 18 (I): HA 3.612 3.612 4.424 -0.812 RESID 18 (I): CA 59.401 59.401 58.287 1.114 RESID 18 (I): CB 38.283 38.283 39.479 -1.196 RESID 18 (I): H 7.063 7.063 7.249 -0.186 RESID 20 (K): N 124.646 124.646 121.926 2.720 RESID 20 (K): HA 3.709 3.709 3.875 -0.166 RESID 20 (K): CA 59.180 59.180 59.445 -0.265 RESID 20 (K): CB 31.439 31.439 31.735 -0.296 RESID 20 (K): H 8.639 8.639 8.571 0.068 RESID 21 (Y): N 115.093 115.093 116.953 -1.860 RESID 21 (Y): HA 4.314 4.314 4.302 0.012 RESID 21 (Y): CA 58.914 58.914 59.841 -0.927 RESID 21 (Y): CB 36.177 36.177 37.373 -1.196 RESID 21 (Y): H 7.897 7.897 7.747 0.150 RESID 22 (Q): N 119.745 119.745 116.638 3.107 RESID 22 (Q): HA 3.926 3.926 4.311 -0.385 RESID 22 (Q): CA 56.606 56.606 56.545 0.061 RESID 22 (Q): CB 29.465 29.465 29.872 -0.407 RESID 22 (Q): H 6.759 6.759 8.039 -1.280 RESID 23 (L): N 118.619 118.619 118.412 0.207 RESID 23 (L): HA 3.852 3.852 4.023 -0.171 RESID 23 (L): CA 56.569 56.569 56.781 -0.212 RESID 23 (L): CB 43.590 43.590 42.287 1.303 RESID 23 (L): H 7.115 7.115 7.596 -0.481 RESID 24 (G): N 103.606 103.606 107.479 -3.873 RESID 24 (G): CA 46.923 46.923 46.798 0.124 RESID 24 (G): H 7.541 7.541 8.234 -0.693 RESID 25 (R): N 126.033 126.033 123.798 2.235 RESID 25 (R): HA 4.280 4.280 4.711 -0.431 RESID 25 (R): CA 55.373 55.373 54.903 0.470 RESID 25 (R): CB 29.946 29.946 30.807 -0.861 RESID 25 (R): H 8.850 8.850 8.135 0.715 RESID 26 (L): N 121.287 121.287 119.875 1.412 RESID 26 (L): HA 4.258 4.258 4.490 -0.232 RESID 26 (L): CA 56.596 56.596 54.617 1.979 RESID 26 (L): CB 42.745 42.745 44.046 -1.301 RESID 26 (L): H 8.017 8.017 7.415 0.602 RESID 27 (T): N 110.943 110.943 114.649 -3.706 RESID 27 (T): HA 4.626 4.626 4.464 0.162 RESID 27 (T): CA 58.272 58.272 60.873 -2.601 RESID 27 (T): H 7.129 7.129 8.039 -0.910 RESID 28 (L): N 124.601 124.601 123.846 0.755 RESID 28 (L): HA 3.227 3.227 3.649 -0.422 RESID 28 (L): CA 57.834 57.834 58.568 -0.734 RESID 28 (L): CB 39.912 39.912 41.641 -1.729 RESID 28 (L): H 8.404 8.404 8.077 0.327 RESID 29 (E): N 117.021 117.021 118.793 -1.772 RESID 29 (E): HA 3.886 3.886 3.952 -0.066 RESID 29 (E): CA 59.967 59.967 59.575 0.392 RESID 29 (E): CB 28.813 28.813 29.172 -0.359 RESID 29 (E): H 8.361 8.361 8.571 -0.210 RESID 30 (M): N 119.159 119.159 118.474 0.685 RESID 30 (M): HA 3.999 3.999 4.338 -0.339 RESID 30 (M): CA 58.946 58.946 58.124 0.822 RESID 30 (M): CB 31.941 31.941 32.449 -0.508 RESID 30 (M): H 7.541 7.541 7.454 0.087 RESID 31 (M): N 117.316 117.316 117.817 -0.501 RESID 31 (M): HA 3.833 3.833 3.983 -0.150 RESID 31 (M): CA 58.966 58.966 59.547 -0.581 RESID 31 (M): CB 32.253 32.253 32.255 -0.002 RESID 31 (M): H 8.310 8.310 8.094 0.216 RESID 32 (N): N 116.639 116.639 119.312 -2.673 RESID 32 (N): HA 4.958 4.958 4.392 0.566 RESID 32 (N): CA 54.275 54.275 56.815 -2.539 RESID 32 (N): CB 36.915 36.915 38.397 -1.482 RESID 32 (N): H 8.728 8.728 8.587 0.141 RESID 33 (E): N 125.338 125.338 118.621 6.717 RESID 33 (E): HA 4.186 4.186 4.147 0.038 RESID 33 (E): CA 59.511 59.511 58.848 0.663 RESID 33 (E): CB 29.228 29.228 29.413 -0.185 RESID 33 (E): H 7.918 7.918 7.872 0.046 RESID 34 (I): N 119.962 119.962 121.467 -1.505 RESID 34 (I): HA 3.471 3.471 3.645 -0.174 RESID 34 (I): CA 65.794 65.794 65.097 0.697 RESID 34 (I): CB 37.922 37.922 37.778 0.144 RESID 34 (I): H 7.576 7.576 7.572 0.004 RESID 35 (V): N 119.021 119.021 118.078 0.943 RESID 35 (V): HA 3.575 3.575 3.816 -0.241 RESID 35 (V): CA 66.145 66.145 65.669 0.476 RESID 35 (V): CB 31.499 31.499 31.256 0.243 RESID 35 (V): H 8.657 8.657 8.333 0.324 RESID 36 (S): N 114.977 114.977 116.463 -1.486 RESID 36 (S): HA 4.171 4.171 4.161 0.010 RESID 36 (S): CA 61.604 61.604 61.754 -0.150 RESID 36 (S): CB 62.415 62.415 62.960 -0.545 RESID 36 (S): H 8.175 8.175 7.748 0.426 RESID 37 (K): N 119.000 119.000 122.008 -3.008 RESID 37 (K): HA 4.177 4.177 4.078 0.099 RESID 37 (K): CA 57.155 57.155 58.806 -1.651 RESID 37 (K): CB 30.380 30.380 32.310 -1.930 RESID 37 (K): H 7.283 7.283 8.090 -0.807 RESID 38 (M): N 119.061 119.061 116.294 2.767 RESID 38 (M): HA 3.430 3.430 3.853 -0.423 RESID 38 (M): CA 59.676 59.676 59.669 0.007 RESID 38 (M): CB 31.961 31.961 32.100 -0.139 RESID 38 (M): H 7.740 7.740 7.895 -0.155 RESID 39 (D): N 118.445 118.445 119.112 -0.667 RESID 39 (D): HA 4.090 4.090 4.519 -0.429 RESID 39 (D): CA 58.773 58.773 57.189 1.584 RESID 39 (D): CB 43.142 43.142 40.694 2.448 RESID 39 (D): H 8.603 8.603 8.064 0.539 RESID 40 (D): N 117.427 117.427 120.693 -3.266 RESID 40 (D): HA 4.189 4.189 4.416 -0.227 RESID 40 (D): CA 57.327 57.327 57.124 0.203 RESID 40 (D): CB 41.041 41.041 40.581 0.459 RESID 40 (D): H 8.397 8.397 7.788 0.609 RESID 41 (F): N 119.507 119.507 120.217 -0.710 RESID 41 (F): HA 3.971 3.971 4.292 -0.321 RESID 41 (F): CA 62.162 62.162 60.203 1.959 RESID 41 (F): CB 39.498 39.498 39.144 0.354 RESID 41 (F): H 8.248 8.248 7.804 0.444 RESID 42 (L): N 118.072 118.072 120.196 -2.124 RESID 42 (L): HA 3.725 3.725 4.003 -0.278 RESID 42 (L): CA 57.168 57.168 57.808 -0.640 RESID 42 (L): CB 41.649 41.649 41.337 0.312 RESID 42 (L): H 8.203 8.203 8.228 -0.025 RESID 43 (M): N 121.878 121.878 118.937 2.941 RESID 43 (M): HA 4.063 4.063 4.164 -0.101 RESID 43 (M): CA 57.664 57.664 59.158 -1.494 RESID 43 (M): CB 30.833 30.833 32.695 -1.862 RESID 43 (M): H 9.073 9.073 8.379 0.694 RESID 44 (K): N 122.276 122.276 118.891 3.385 RESID 44 (K): HA 3.865 3.865 4.112 -0.247 RESID 44 (K): CA 59.484 59.484 59.403 0.081 RESID 44 (K): CB 31.525 31.525 32.267 -0.742 RESID 44 (K): H 7.678 7.678 7.890 -0.212 RESID 46 (S): N 113.504 113.504 113.580 -0.076 RESID 46 (S): HA 3.744 3.744 4.097 -0.353 RESID 46 (S): CA 61.358 61.358 61.379 -0.021 RESID 46 (S): CB 62.674 62.674 63.127 -0.453 RESID 46 (S): H 8.467 8.467 8.075 0.392 RESID 47 (K): N 120.235 120.235 121.470 -1.235 RESID 47 (K): HA 3.955 3.955 4.472 -0.517 RESID 47 (K): CA 58.814 58.814 58.083 0.731 RESID 47 (K): CB 32.013 32.013 32.067 -0.054 RESID 47 (K): H 7.659 7.659 7.524 0.135 RESID 48 (I): N 120.699 120.699 118.980 1.719 RESID 48 (I): HA 3.465 3.465 3.926 -0.461 RESID 48 (I): CA 66.092 66.092 63.969 2.123 RESID 48 (I): CB 37.947 37.947 38.509 -0.562 RESID 48 (I): H 7.803 7.803 7.398 0.405 RESID 49 (L): N 118.686 118.686 118.381 0.305 RESID 49 (L): HA 4.065 4.065 4.128 -0.063 RESID 49 (L): CA 57.114 57.114 56.622 0.492 RESID 49 (L): CB 41.593 41.593 41.694 -0.101 RESID 49 (L): H 8.671 8.671 7.641 1.030 RESID 50 (G): N 103.264 103.264 105.403 -2.139 RESID 50 (G): CA 44.546 44.546 44.920 -0.374 RESID 50 (G): H 7.422 7.422 7.705 -0.283 RESID 51 (K): N 121.616 121.616 120.598 1.018 RESID 51 (K): HA 4.270 4.270 4.380 -0.110 RESID 51 (K): CA 57.328 57.328 57.077 0.251 RESID 51 (K): CB 34.176 34.176 32.999 1.177 RESID 51 (K): H 7.227 7.227 7.629 -0.402 RESID 52 (T): N 112.472 112.472 112.840 -0.368 RESID 52 (T): HA 4.363 4.363 4.650 -0.287 RESID 52 (T): CA 60.280 60.280 59.462 0.818 RESID 52 (T): CB 69.989 69.989 70.392 -0.404 RESID 52 (T): H 8.298 8.298 7.968 0.330 RESID 53 (N): N 118.660 118.660 120.307 -1.647 RESID 53 (N): HA 4.263 4.263 4.441 -0.178 RESID 53 (N): CA 56.566 56.566 56.124 0.442 RESID 53 (N): CB 38.190 38.190 38.096 0.094 RESID 53 (N): H 8.739 8.739 8.808 -0.069 RESID 54 (K): N 116.241 116.241 118.662 -2.421 RESID 54 (K): HA 4.084 4.084 4.113 -0.029 RESID 54 (K): CA 57.551 57.551 58.107 -0.556 RESID 54 (K): CB 32.378 32.378 32.326 0.052 RESID 54 (K): H 7.949 7.949 7.818 0.131 RESID 55 (Q): N 116.389 116.389 117.209 -0.820 RESID 55 (Q): HA 4.183 4.183 4.297 -0.114 RESID 55 (Q): CA 55.621 55.621 56.078 -0.458 RESID 55 (Q): CB 30.523 30.523 29.877 0.646 RESID 55 (Q): H 7.492 7.492 7.623 -0.131 RESID 56 (L): N 120.014 120.014 120.837 -0.823 RESID 56 (L): HA 4.447 4.447 4.198 0.249 RESID 56 (L): CA 55.325 55.325 55.914 -0.589 RESID 56 (L): CB 43.024 43.024 42.471 0.553 RESID 56 (L): H 7.137 7.137 8.140 -1.003 RESID 57 (T): N 115.673 115.673 116.505 -0.832 RESID 57 (T): HA 4.491 4.491 4.582 -0.091 RESID 57 (T): CA 59.638 59.638 59.915 -0.277 RESID 57 (T): CB 71.233 71.233 70.951 0.282 RESID 57 (T): H 8.986 8.986 7.875 1.111 RESID 58 (R): N 121.180 121.180 120.998 0.182 RESID 58 (R): HA 3.877 3.877 4.014 -0.137 RESID 58 (R): CA 59.817 59.817 59.553 0.264 RESID 58 (R): CB 29.331 29.331 29.783 -0.452 RESID 58 (R): H 8.783 8.783 8.759 0.024 RESID 59 (S): N 113.863 113.863 114.278 -0.415 RESID 59 (S): HA 4.116 4.116 4.113 0.003 RESID 59 (S): CA 60.988 60.988 61.763 -0.775 RESID 59 (S): CB 62.156 62.156 62.740 -0.584 RESID 59 (S): H 8.198 8.198 8.142 0.056 RESID 60 (D): N 122.780 122.780 121.280 1.500 RESID 60 (D): HA 4.052 4.052 4.513 -0.461 RESID 60 (D): CA 56.538 56.538 56.304 0.233 RESID 60 (D): CB 41.978 41.978 40.979 0.999 RESID 60 (D): H 7.623 7.623 7.577 0.046 RESID 61 (R): N 117.219 117.219 119.661 -2.442 RESID 61 (R): HA 3.719 3.719 4.091 -0.372 RESID 61 (R): CA 59.537 59.537 59.579 -0.042 RESID 61 (R): CB 29.604 29.604 30.572 -0.968 RESID 61 (R): H 7.966 7.966 7.824 0.142 RESID 62 (E): N 118.341 118.341 120.256 -1.915 RESID 62 (E): HA 3.942 3.942 4.051 -0.109 RESID 62 (E): CA 59.036 59.036 59.401 -0.365 RESID 62 (E): CB 29.483 29.483 28.882 0.601 RESID 62 (E): H 7.556 7.556 8.385 -0.829 RESID 63 (V): N 116.650 116.650 117.158 -0.508 RESID 63 (V): HA 3.581 3.581 3.420 0.161 RESID 63 (V): CA 64.617 64.617 64.333 0.284 RESID 63 (V): CB 30.281 30.281 30.456 -0.175 RESID 63 (V): H 7.398 7.398 7.451 -0.053 RESID 64 (L): N 121.502 121.502 121.603 -0.101 RESID 64 (L): HA 3.708 3.708 4.282 -0.574 RESID 64 (L): CA 57.867 57.867 58.511 -0.644 RESID 64 (L): CB 41.936 41.936 41.066 0.870 RESID 64 (L): H 7.889 7.889 7.766 0.123 RESID 65 (D): N 119.200 119.200 118.839 0.361 RESID 65 (D): HA 4.392 4.392 4.356 0.036 RESID 65 (D): CA 57.262 57.262 57.696 -0.434 RESID 65 (D): CB 39.725 39.725 40.745 -1.020 RESID 65 (D): H 7.846 7.846 7.926 -0.080 RESID 66 (N): N 120.252 120.252 119.208 1.044 RESID 66 (N): HA 4.503 4.503 4.594 -0.091 RESID 66 (N): CA 56.090 56.090 55.930 0.160 RESID 66 (N): CB 38.019 38.019 38.737 -0.718 RESID 66 (N): H 7.480 7.480 7.766 -0.286 RESID 67 (W): N 122.830 122.830 120.695 2.135 RESID 67 (W): HA 4.499 4.499 4.417 0.082 RESID 67 (W): CA 58.287 58.287 60.442 -2.155 RESID 67 (W): CB 28.064 28.064 28.650 -0.586 RESID 67 (W): H 8.730 8.730 8.291 0.439 RESID 68 (R): N 120.279 120.279 118.061 2.218 RESID 68 (R): HA 4.843 4.843 4.042 0.801 RESID 68 (R): CA 58.177 58.177 59.455 -1.278 RESID 68 (R): CB 28.306 28.306 29.701 -1.395 RESID 68 (R): H 7.976 7.976 8.160 -0.184 RESID 69 (E): N 121.656 121.656 119.612 2.044 RESID 69 (E): HA 4.282 4.282 4.267 0.015 RESID 69 (E): CA 59.305 59.305 58.792 0.513 RESID 69 (E): CB 29.982 29.982 29.314 0.668 RESID 69 (E): H 8.676 8.676 7.757 0.919 RESID 70 (L): N 120.066 120.066 119.948 0.118 RESID 70 (L): HA 4.135 4.135 4.282 -0.147 RESID 70 (L): CA 58.001 58.001 57.697 0.304 RESID 70 (L): CB 42.370 42.370 42.382 -0.012 RESID 70 (L): H 7.963 7.963 7.665 0.298 RESID 71 (E): N 118.326 118.326 119.316 -0.990 RESID 71 (E): HA 3.565 3.565 4.095 -0.530 RESID 71 (E): CA 59.318 59.318 59.170 0.148 RESID 71 (E): CB 30.170 30.170 29.494 0.676 RESID 71 (E): H 8.278 8.278 8.254 0.024 RESID 72 (M): N 117.881 117.881 114.640 3.241 RESID 72 (M): HA 4.163 4.163 4.569 -0.406 RESID 72 (M): CA 57.906 57.906 57.552 0.354 RESID 72 (M): CB 32.006 32.006 33.342 -1.336 RESID 72 (M): H 7.966 7.966 7.623 0.343 RESID 73 (K): N 119.844 119.844 118.566 1.278 RESID 73 (K): HA 4.057 4.057 4.315 -0.258 RESID 73 (K): CA 58.117 58.117 57.501 0.616 RESID 73 (K): CB 32.393 32.393 32.389 0.004 RESID 73 (K): H 7.959 7.959 7.440 0.519 RESID 74 (A): N 120.588 120.588 119.689 0.899 RESID 74 (A): HA 4.017 4.017 4.384 -0.367 RESID 74 (A): CA 53.110 53.110 52.133 0.977 RESID 74 (A): CB 18.496 18.496 18.861 -0.365 RESID 74 (A): H 7.504 7.504 7.496 0.008 RESID 75 (R): N 111.895 111.895 115.628 -3.733 RESID 75 (R): HA 3.805 3.805 3.981 -0.176 RESID 75 (R): CA 57.373 57.373 57.317 0.056 RESID 75 (R): CB 27.396 27.396 27.854 -0.458 RESID 75 (R): H 7.550 7.550 8.080 -0.530 RESID 76 (K): N 114.585 114.585 117.668 -3.083 RESID 76 (K): HA 4.114 4.114 4.384 -0.270 RESID 76 (K): CA 55.502 55.502 55.484 0.018 RESID 76 (K): CB 32.276 32.276 35.092 -2.816 RESID 76 (K): H 7.810 7.810 7.846 -0.036 RESID 77 (R): N 119.199 119.199 122.671 -3.472 RESID 77 (R): HA 4.048 4.048 4.430 -0.382 RESID 77 (R): CA 55.690 55.690 55.042 0.648 RESID 77 (R): CB 30.476 30.476 29.757 0.719 RESID 77 (R): H 7.916 7.916 8.393 -0.477 RESID 78 (L): HA 4.163 4.163 4.133 0.030 RESID 80 (T): N 110.230 110.230 112.904 -2.674 RESID 80 (T): HA 4.526 4.526 4.301 0.225 RESID 80 (T): CA 58.081 58.081 61.182 -3.101 RESID 80 (T): CB 67.980 67.980 69.361 -1.380 RESID 80 (T): H 6.530 6.530 7.962 -1.432 RESID 81 (T): N 114.552 114.552 116.408 -1.856 RESID 81 (T): HA 4.260 4.260 4.267 -0.007 RESID 81 (T): CA 61.767 61.767 61.754 0.013 RESID 81 (T): CB 68.383 68.383 68.726 -0.343 RESID 81 (T): H 7.674 7.674 8.241 -0.567 RESID 82 (L): N 127.155 127.155 124.933 2.222 RESID 82 (L): HA 3.992 3.992 4.308 -0.316 RESID 82 (L): CA 52.714 52.714 54.223 -1.509 RESID 82 (L): CB 39.378 39.378 41.483 -2.105 RESID 82 (L): H 8.465 8.465 7.378 1.087 RESID 83 (F): N 113.552 113.552 116.590 -3.038 RESID 83 (F): HA 5.922 5.922 5.619 0.303 RESID 83 (F): CA 53.664 53.664 54.290 -0.626 RESID 83 (F): CB 43.049 43.049 42.336 0.713 RESID 83 (F): H 6.370 6.370 6.745 -0.375 RESID 84 (F): N 116.628 116.628 115.295 1.333 RESID 84 (F): HA 5.275 5.275 5.286 -0.011 RESID 84 (F): CA 55.351 55.351 55.405 -0.054 RESID 84 (F): CB 42.823 42.823 41.370 1.453 RESID 84 (F): H 9.579 9.579 8.104 1.475 RESID 85 (I): N 113.827 113.827 114.523 -0.696 RESID 85 (I): HA 5.142 5.142 5.094 0.048 RESID 85 (I): CA 59.286 59.286 59.499 -0.213 RESID 85 (I): CB 41.287 41.287 41.165 0.122 RESID 85 (I): H 9.410 9.410 8.260 1.150 RESID 86 (E): N 124.724 124.724 124.643 0.081 RESID 86 (E): HA 3.625 3.625 3.938 -0.313 RESID 86 (E): CA 60.716 60.716 60.632 0.084 RESID 86 (E): CB 29.010 29.010 29.591 -0.581 RESID 86 (E): H 9.957 9.957 8.787 1.170 RESID 87 (T): N 106.336 106.336 110.485 -4.149 RESID 87 (T): HA 3.695 3.695 4.241 -0.546 RESID 87 (T): CA 63.680 63.680 64.034 -0.354 RESID 87 (T): CB 67.530 67.530 68.400 -0.870 RESID 87 (T): H 7.659 7.659 8.335 -0.676 RESID 88 (D): N 119.814 119.814 120.186 -0.372 RESID 88 (D): HA 4.214 4.214 4.876 -0.662 RESID 88 (D): CA 56.498 56.498 55.796 0.702 RESID 88 (D): CB 41.081 41.081 41.901 -0.820 RESID 88 (D): H 7.605 7.605 8.518 -0.912 RESID 89 (I): N 113.246 113.246 118.042 -4.796 RESID 89 (I): HA 3.814 3.814 4.379 -0.565 RESID 89 (I): CA 58.507 58.507 61.459 -2.952 RESID 89 (I): CB 36.800 36.800 39.537 -2.737 RESID 89 (I): H 6.538 6.538 7.379 -0.841 RESID 90 (R): N 119.499 119.499 123.272 -3.773 RESID 90 (R): HA 3.616 3.616 4.157 -0.541 RESID 90 (R): CA 62.065 62.065 61.461 0.604 RESID 90 (R): CB 28.893 28.893 28.619 0.274 RESID 90 (R): H 7.721 7.721 8.579 -0.859 RESID 92 (M): N 113.492 113.492 116.594 -3.102 RESID 92 (M): HA 4.175 4.175 4.447 -0.272 RESID 92 (M): CA 55.799 55.799 56.315 -0.516 RESID 92 (M): CB 33.950 33.950 34.240 -0.290 RESID 92 (M): H 7.549 7.549 7.793 -0.244 RESID 93 (L): N 117.943 117.943 119.112 -1.169 RESID 93 (L): HA 4.434 4.434 4.106 0.328 RESID 93 (L): CA 52.855 52.855 56.604 -3.749 RESID 93 (L): CB 42.859 42.859 42.238 0.621 RESID 93 (L): H 7.297 7.297 7.821 -0.524 RESID 94 (Q): N 121.536 121.536 116.424 5.112 RESID 94 (Q): HA 4.168 4.168 4.389 -0.221 RESID 94 (Q): CA 56.091 56.091 55.244 0.847 RESID 94 (Q): CB 29.163 29.163 31.597 -2.434 RESID 94 (Q): H 8.675 8.675 8.164 0.511 RESID 95 (D): N 123.380 123.380 126.735 -3.355 RESID 95 (D): HA 3.884 3.884 4.384 -0.500 RESID 95 (D): CA 58.493 58.493 56.900 1.593 RESID 95 (D): CB 40.180 40.180 40.849 -0.669 RESID 95 (D): H 8.804 8.804 8.849 -0.045 RESID 96 (R): N 115.337 115.337 118.779 -3.442 RESID 96 (R): HA 4.089 4.089 4.381 -0.292 RESID 96 (R): CA 57.807 57.807 56.684 1.123 RESID 96 (R): CB 29.431 29.431 28.974 0.457 RESID 96 (R): H 8.652 8.652 8.370 0.282 RESID 97 (L): N 118.485 118.485 121.502 -3.017 RESID 97 (L): HA 4.390 4.390 4.244 0.146 RESID 97 (L): CA 54.411 54.411 54.998 -0.587 RESID 97 (L): CB 44.094 44.094 42.717 1.377 RESID 97 (L): H 7.776 7.776 7.354 0.422 RESID 98 (R): N 119.863 119.863 116.300 3.563 RESID 98 (R): HA 3.909 3.909 4.145 -0.236 RESID 98 (R): CA 62.291 62.291 56.283 6.008 RESID 98 (R): CB 27.825 27.825 29.064 -1.239 RESID 98 (R): H 7.553 7.553 7.374 0.179 RESID 100 (S): N 111.387 111.387 116.473 -5.086 RESID 100 (S): HA 4.360 4.360 4.377 -0.017 RESID 100 (S): CA 59.923 59.923 59.553 0.370 RESID 100 (S): CB 63.304 63.304 64.247 -0.943 RESID 100 (S): H 7.616 7.616 8.426 -0.810 RESID 101 (F): N 123.367 123.367 123.387 -0.020 RESID 101 (F): HA 3.706 3.706 4.072 -0.366 RESID 101 (F): CA 62.716 62.716 60.897 1.819 RESID 101 (F): CB 38.645 38.645 38.701 -0.056 RESID 101 (F): H 7.722 7.722 8.422 -0.700 RESID 102 (A): N 117.466 117.466 118.401 -0.935 RESID 102 (A): HA 3.876 3.876 4.105 -0.229 RESID 102 (A): CA 54.538 54.538 54.623 -0.085 RESID 102 (A): CB 18.130 18.130 18.218 -0.088 RESID 102 (A): H 8.525 8.525 8.776 -0.251 RESID 103 (K): N 115.077 115.077 116.476 -1.399 RESID 103 (K): HA 4.065 4.065 4.476 -0.411 RESID 103 (K): CA 56.736 56.736 57.137 -0.401 RESID 103 (K): CB 32.047 32.047 33.104 -1.057 RESID 103 (K): H 7.000 7.000 8.010 -1.010 RESID 104 (A): N 119.948 119.948 123.266 -3.318 RESID 104 (A): HA 3.808 3.808 4.370 -0.562 RESID 104 (A): CA 53.999 53.999 53.659 0.340 RESID 104 (A): CB 17.915 17.915 18.487 -0.572 RESID 104 (A): H 7.955 7.955 7.839 0.116 RESID 105 (I): N 116.011 116.011 120.687 -4.676 RESID 105 (I): HA 3.449 3.449 4.019 -0.570 RESID 105 (I): CA 64.199 64.199 64.770 -0.572 RESID 105 (I): CB 32.997 32.997 35.201 -2.204 RESID 105 (I): H 7.030 7.030 8.420 -1.390 RESID 106 (P): HA 4.033 4.033 4.442 -0.409 RESID 106 (P): CA 65.922 65.922 66.010 -0.088 RESID 106 (P): CB 30.963 30.963 31.027 -0.064 RESID 107 (C): N 115.533 115.533 115.623 -0.090 RESID 107 (C): HA 3.874 3.874 4.472 -0.598 RESID 107 (C): CA 61.937 61.937 61.746 0.191 RESID 107 (C): CB 26.904 26.904 27.287 -0.383 RESID 107 (C): H 6.558 6.558 7.877 -1.319 RESID 108 (L): HA 3.853 3.853 4.348 -0.495 RESID 109 (R): N 120.576 120.576 118.211 2.365 RESID 109 (R): HA 4.392 4.392 4.273 0.119 RESID 109 (R): CA 58.461 58.461 58.472 -0.011 RESID 109 (R): CB 30.267 30.267 29.650 0.617 RESID 109 (R): H 8.507 8.507 8.016 0.491 RESID 110 (H): N 122.218 122.218 122.072 0.146 RESID 110 (H): HA 4.086 4.086 4.367 -0.281 RESID 110 (H): CA 60.758 60.758 58.984 1.774 RESID 110 (H): CB 30.895 30.895 30.058 0.837 RESID 110 (H): H 7.998 7.998 8.438 -0.440 RESID 111 (I): N 105.612 105.612 110.673 -5.061 RESID 111 (I): HA 4.330 4.330 4.323 0.007 RESID 111 (I): CA 60.593 60.593 61.165 -0.572 RESID 111 (I): CB 36.950 36.950 38.837 -1.887 RESID 111 (I): H 6.904 6.904 7.329 -0.425 RESID 112 (R): N 114.782 114.782 117.520 -2.738 RESID 112 (R): HA 3.901 3.901 4.086 -0.185 RESID 112 (R): CA 57.315 57.315 56.743 0.571 RESID 112 (R): CB 26.240 26.240 26.640 -0.400 RESID 112 (R): H 7.660 7.660 8.171 -0.511 RESID 113 (R): N 114.996 114.996 117.963 -2.967 RESID 113 (R): HA 4.250 4.250 4.458 -0.208 RESID 113 (R): CA 55.654 55.654 56.227 -0.573 RESID 113 (R): CB 33.122 33.122 33.048 0.074 RESID 113 (R): H 8.149 8.149 7.870 0.279 RESID 114 (I): N 112.019 112.019 111.069 0.950 RESID 114 (I): HA 4.874 4.874 4.999 -0.125 RESID 114 (I): CA 56.602 56.602 59.254 -2.652 RESID 114 (I): CB 42.400 42.400 41.667 0.733 RESID 114 (I): H 6.810 6.810 7.315 -0.505 RESID 115 (R): N 122.894 122.894 118.503 4.391 RESID 115 (R): HA 4.357 4.357 4.690 -0.333 RESID 115 (R): CA 54.112 54.112 54.307 -0.195 RESID 115 (R): CB 33.058 33.058 34.877 -1.819 RESID 115 (R): H 8.822 8.822 8.255 0.567 RESID 116 (E): N 118.962 118.962 118.909 0.053 RESID 116 (E): HA 5.315 5.315 4.629 0.686 RESID 116 (E): CA 53.102 53.102 54.695 -1.593 RESID 116 (E): CB 34.934 34.934 31.773 3.161 RESID 116 (E): H 8.329 8.329 8.266 0.063 RESID 117 (E): N 124.627 124.627 124.880 -0.253 RESID 117 (E): HA 4.531 4.531 4.569 -0.038 RESID 117 (E): CA 55.112 55.112 54.836 0.276 RESID 117 (E): CB 33.333 33.333 31.803 1.530 RESID 117 (E): H 9.028 9.028 7.947 1.081 RESID 118 (R): N 127.916 127.916 126.571 1.345 RESID 118 (R): HA 4.612 4.612 4.275 0.337 RESID 118 (R): CA 55.793 55.793 56.191 -0.398 RESID 118 (R): CB 30.141 30.141 29.088 1.053 RESID 118 (R): H 8.952 8.952 8.606 0.346 RESID 119 (C): N 126.785 126.785 125.788 0.997 RESID 119 (C): HA 4.658 4.658 4.674 -0.016 RESID 119 (C): CA 56.448 56.448 57.566 -1.118 RESID 119 (C): CB 28.192 28.192 25.984 2.208 RESID 119 (C): H 8.831 8.831 8.151 0.680 RESID 120 (G): N 117.456 117.456 114.591 2.865 RESID 120 (G): CA 44.512 44.512 45.339 -0.827 RESID 120 (G): H 8.873 8.873 7.968 0.905 RESID 122 (L): N 121.777 121.777 118.788 2.989 RESID 122 (L): HA 4.438 4.438 4.553 -0.115 RESID 122 (L): CA 53.609 53.609 53.505 0.104 RESID 122 (L): CB 44.979 44.979 44.959 0.021 RESID 122 (L): H 7.270 7.270 7.194 0.076 RESID 123 (T): N 118.668 118.668 113.780 4.888 RESID 123 (T): HA 4.407 4.407 4.617 -0.210 RESID 123 (T): CA 61.769 61.769 62.024 -0.255 RESID 123 (T): CB 69.263 69.263 71.009 -1.746 RESID 123 (T): H 7.649 7.649 7.880 -0.231 RESID 124 (F): N 125.265 125.265 123.868 1.397 RESID 124 (F): HA 4.271 4.271 5.454 -1.183 RESID 124 (F): CA 56.587 56.587 55.261 1.325 RESID 124 (F): CB 42.028 42.028 41.830 0.198 RESID 124 (F): H 8.553 8.553 7.993 0.560 RESID 125 (Y): N 118.544 118.544 114.727 3.817 RESID 125 (Y): HA 5.286 5.286 4.655 0.631 RESID 125 (Y): CA 55.750 55.750 56.526 -0.776 RESID 125 (Y): CB 40.118 40.118 40.735 -0.617 RESID 125 (Y): H 8.616 8.616 8.078 0.538 RESID 126 (Y): N 115.848 115.848 117.756 -1.908 RESID 126 (Y): HA 5.260 5.260 5.336 -0.076 RESID 126 (Y): CA 53.928 53.928 53.044 0.884 RESID 126 (Y): CB 37.942 37.942 39.729 -1.787 RESID 126 (Y): H 8.357 8.357 7.557 0.800 RESID 127 (P): HA 4.622 4.622 4.573 0.049 RESID 127 (P): CA 62.929 62.929 62.786 0.143 RESID 128 (G): N 108.039 108.039 113.703 -5.664 RESID 128 (G): CA 44.707 44.707 45.202 -0.495 RESID 128 (G): H 7.730 7.730 7.743 -0.013 RESID 129 (S): N 114.228 114.228 116.756 -2.528 RESID 129 (S): HA 4.438 4.438 4.918 -0.480 RESID 129 (S): CA 57.566 57.566 57.183 0.383 RESID 129 (S): CB 63.772 63.772 63.963 -0.191 RESID 129 (S): H 8.102 8.102 8.467 -0.365 N HA C CA CB H RESID 4 (I): 2.251 -0.504 ----- 2.135 -1.552 0.074 RESID 5 (R): 1.476 0.315 ----- -2.828 -0.416 -0.401 RESID 6 (I): 9.113 -0.673 ----- 2.108 -1.333 0.392 RESID 7 (V): 4.642 -0.449 ----- -0.620 -1.700 1.165 RESID 9 (Q): 2.275 -0.465 ----- 0.345 0.517 0.017 RESID 10 (I): 8.170 -0.468 ----- 0.386 -1.848 1.797 RESID 11 (T): ----- 0.009 ----- -0.729 0.963 ----- RESID 12 (D): 0.969 -0.248 ----- 0.391 0.380 0.150 RESID 13 (E): -0.151 -0.362 ----- 1.294 -0.504 -0.122 RESID 14 (E): 1.688 -0.385 ----- 1.382 1.127 -0.052 RESID 15 (F): 0.756 -0.549 ----- 0.142 0.113 -0.008 RESID 16 (K): -1.348 -0.083 ----- 0.200 1.314 -0.056 RESID 17 (T): -2.859 0.063 ----- -1.472 0.862 0.270 RESID 18 (I): 1.078 -0.812 ----- 1.114 -1.196 -0.186 RESID 20 (K): 2.720 -0.166 ----- -0.265 -0.296 0.068 RESID 21 (Y): -1.860 0.012 ----- -0.927 -1.196 0.150 RESID 22 (Q): 3.107 -0.385 ----- 0.061 -0.407 -1.280 RESID 23 (L): 0.207 -0.171 ----- -0.212 1.303 -0.481 RESID 24 (G): -3.873 ----- ----- 0.124 ----- -0.693 RESID 25 (R): 2.235 -0.431 ----- 0.470 -0.861 0.715 RESID 26 (L): 1.412 -0.232 ----- 1.979 -1.301 0.602 RESID 27 (T): -3.706 0.162 ----- -2.601 ----- -0.910 RESID 28 (L): 0.755 -0.422 ----- -0.734 -1.729 0.327 RESID 29 (E): -1.772 -0.066 ----- 0.392 -0.359 -0.210 RESID 30 (M): 0.685 -0.339 ----- 0.822 -0.508 0.087 RESID 31 (M): -0.501 -0.150 ----- -0.581 -0.002 0.216 RESID 32 (N): -2.673 0.566 ----- -2.539 -1.482 0.141 RESID 33 (E): 6.717 0.038 ----- 0.663 -0.185 0.046 RESID 34 (I): -1.505 -0.174 ----- 0.697 0.144 0.004 RESID 35 (V): 0.943 -0.241 ----- 0.476 0.243 0.324 RESID 36 (S): -1.486 0.010 ----- -0.150 -0.545 0.426 RESID 37 (K): -3.008 0.099 ----- -1.651 -1.930 -0.807 RESID 38 (M): 2.767 -0.423 ----- 0.007 -0.139 -0.155 RESID 39 (D): -0.667 -0.429 ----- 1.584 2.448 0.539 RESID 40 (D): -3.266 -0.227 ----- 0.203 0.459 0.609 RESID 41 (F): -0.710 -0.321 ----- 1.959 0.354 0.444 RESID 42 (L): -2.124 -0.278 ----- -0.640 0.312 -0.025 RESID 43 (M): 2.941 -0.101 ----- -1.494 -1.862 0.694 RESID 44 (K): 3.385 -0.247 ----- 0.081 -0.742 -0.212 RESID 46 (S): -0.076 -0.353 ----- -0.021 -0.453 0.392 RESID 47 (K): -1.235 -0.517 ----- 0.731 -0.054 0.135 RESID 48 (I): 1.719 -0.461 ----- 2.123 -0.562 0.405 RESID 49 (L): 0.305 -0.063 ----- 0.492 -0.101 1.030 RESID 50 (G): -2.139 ----- ----- -0.374 ----- -0.283 RESID 51 (K): 1.018 -0.110 ----- 0.251 1.177 -0.402 RESID 52 (T): -0.368 -0.287 ----- 0.818 -0.404 0.330 RESID 53 (N): -1.647 -0.178 ----- 0.442 0.094 -0.069 RESID 54 (K): -2.421 -0.029 ----- -0.556 0.052 0.131 RESID 55 (Q): -0.820 -0.114 ----- -0.458 0.646 -0.131 RESID 56 (L): -0.823 0.249 ----- -0.589 0.553 -1.003 RESID 57 (T): -0.832 -0.091 ----- -0.277 0.282 1.111 RESID 58 (R): 0.182 -0.137 ----- 0.264 -0.452 0.024 RESID 59 (S): -0.415 0.003 ----- -0.775 -0.584 0.056 RESID 60 (D): 1.500 -0.461 ----- 0.233 0.999 0.046 RESID 61 (R): -2.442 -0.372 ----- -0.042 -0.968 0.142 RESID 62 (E): -1.915 -0.109 ----- -0.365 0.601 -0.829 RESID 63 (V): -0.508 0.161 ----- 0.284 -0.175 -0.053 RESID 64 (L): -0.101 -0.574 ----- -0.644 0.870 0.123 RESID 65 (D): 0.361 0.036 ----- -0.434 -1.020 -0.080 RESID 66 (N): 1.044 -0.091 ----- 0.160 -0.718 -0.286 RESID 67 (W): 2.135 0.082 ----- -2.155 -0.586 0.439 RESID 68 (R): 2.218 0.801 ----- -1.278 -1.395 -0.184 RESID 69 (E): 2.044 0.015 ----- 0.513 0.668 0.919 RESID 70 (L): 0.118 -0.147 ----- 0.304 -0.012 0.298 RESID 71 (E): -0.990 -0.530 ----- 0.148 0.676 0.024 RESID 72 (M): 3.241 -0.406 ----- 0.354 -1.336 0.343 RESID 73 (K): 1.278 -0.258 ----- 0.616 0.004 0.519 RESID 74 (A): 0.899 -0.367 ----- 0.977 -0.365 0.008 RESID 75 (R): -3.733 -0.176 ----- 0.056 -0.458 -0.530 RESID 76 (K): -3.083 -0.270 ----- 0.018 -2.816 -0.036 RESID 77 (R): -3.472 -0.382 ----- 0.648 0.719 -0.477 RESID 78 (L): ----- 0.030 ----- ----- ----- ----- RESID 80 (T): -2.674 0.225 ----- -3.101 -1.380 -1.432 RESID 81 (T): -1.856 -0.007 ----- 0.013 -0.343 -0.567 RESID 82 (L): 2.222 -0.316 ----- -1.509 -2.105 1.087 RESID 83 (F): -3.038 0.303 ----- -0.626 0.713 -0.375 RESID 84 (F): 1.333 -0.011 ----- -0.054 1.453 1.475 RESID 85 (I): -0.696 0.048 ----- -0.213 0.122 1.150 RESID 86 (E): 0.081 -0.313 ----- 0.084 -0.581 1.170 RESID 87 (T): -4.149 -0.546 ----- -0.354 -0.870 -0.676 RESID 88 (D): -0.372 -0.662 ----- 0.702 -0.820 -0.912 RESID 89 (I): -4.796 -0.565 ----- -2.952 -2.737 -0.841 RESID 90 (R): -3.773 -0.541 ----- 0.604 0.274 -0.859 RESID 92 (M): -3.102 -0.272 ----- -0.516 -0.290 -0.244 RESID 93 (L): -1.169 0.328 ----- -3.749 0.621 -0.524 RESID 94 (Q): 5.112 -0.221 ----- 0.847 -2.434 0.511 RESID 95 (D): -3.355 -0.500 ----- 1.593 -0.669 -0.045 RESID 96 (R): -3.442 -0.292 ----- 1.123 0.457 0.282 RESID 97 (L): -3.017 0.146 ----- -0.587 1.377 0.422 RESID 98 (R): 3.563 -0.236 ----- 6.008 -1.239 0.179 RESID 100 (S): -5.086 -0.017 ----- 0.370 -0.943 -0.810 RESID 101 (F): -0.020 -0.366 ----- 1.819 -0.056 -0.700 RESID 102 (A): -0.935 -0.229 ----- -0.085 -0.088 -0.251 RESID 103 (K): -1.399 -0.411 ----- -0.401 -1.057 -1.010 RESID 104 (A): -3.318 -0.562 ----- 0.340 -0.572 0.116 RESID 105 (I): -4.676 -0.570 ----- -0.572 -2.204 -1.390 RESID 106 (P): ----- -0.409 ----- -0.088 -0.064 ----- RESID 107 (C): -0.090 -0.598 ----- 0.191 -0.383 -1.319 RESID 108 (L): ----- -0.495 ----- ----- ----- ----- RESID 109 (R): 2.365 0.119 ----- -0.011 0.617 0.491 RESID 110 (H): 0.146 -0.281 ----- 1.774 0.837 -0.440 RESID 111 (I): -5.061 0.007 ----- -0.572 -1.887 -0.425 RESID 112 (R): -2.738 -0.185 ----- 0.571 -0.400 -0.511 RESID 113 (R): -2.967 -0.208 ----- -0.573 0.074 0.279 RESID 114 (I): 0.950 -0.125 ----- -2.652 0.733 -0.505 RESID 115 (R): 4.391 -0.333 ----- -0.195 -1.819 0.567 RESID 116 (E): 0.053 0.686 ----- -1.593 3.161 0.063 RESID 117 (E): -0.253 -0.038 ----- 0.276 1.530 1.081 RESID 118 (R): 1.345 0.337 ----- -0.398 1.053 0.346 RESID 119 (C): 0.997 -0.016 ----- -1.118 2.208 0.680 RESID 120 (G): 2.865 ----- ----- -0.827 ----- 0.905 RESID 122 (L): 2.989 -0.115 ----- 0.104 0.021 0.076 RESID 123 (T): 4.888 -0.210 ----- -0.255 -1.746 -0.231 RESID 124 (F): 1.397 -1.183 ----- 1.325 0.198 0.560 RESID 125 (Y): 3.817 0.631 ----- -0.776 -0.617 0.538 RESID 126 (Y): -1.908 -0.076 ----- 0.884 -1.787 0.800 RESID 127 (P): ----- 0.049 ----- 0.143 ----- ----- RESID 128 (G): -5.664 ----- ----- -0.495 ----- -0.013 RESID 129 (S): -2.528 -0.480 ----- 0.383 -0.191 -0.365 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 115 Average Difference: 0.102 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 124 Average Difference: 0.171 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 118 Average Difference: 0.023 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 112 Average Difference: 0.254 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 115 Average Difference: -0.037 +/- 0.608 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 120.985 -0.222 RESID 3 (D): HA 4.487 4.487 4.980 -0.493 RESID 3 (D): CA 54.131 54.131 53.671 0.460 RESID 3 (D): CB 40.887 40.887 41.366 -0.479 RESID 3 (D): H 8.327 8.327 8.447 -0.120 RESID 4 (I): N 121.147 121.147 119.482 1.665 RESID 4 (I): HA 4.045 4.045 4.401 -0.356 RESID 4 (I): CA 60.723 60.723 59.146 1.577 RESID 4 (I): CB 38.460 38.460 40.063 -1.603 RESID 4 (I): H 7.971 7.971 8.104 -0.133 RESID 5 (R): N 123.685 123.685 121.854 1.831 RESID 5 (R): HA 4.471 4.471 4.137 0.334 RESID 5 (R): CA 54.419 54.419 57.186 -2.767 RESID 5 (R): CB 30.142 30.142 30.248 -0.106 RESID 5 (R): H 8.067 8.067 8.465 -0.398 RESID 6 (I): N 124.881 124.881 121.082 3.799 RESID 6 (I): HA 3.783 3.783 4.176 -0.393 RESID 6 (I): CA 63.441 63.441 61.726 1.715 RESID 6 (I): CB 38.184 38.184 39.116 -0.932 RESID 6 (I): H 9.083 9.083 8.614 0.469 RESID 7 (V): N 120.527 120.527 114.129 6.398 RESID 7 (V): HA 4.091 4.091 4.561 -0.470 RESID 7 (V): CA 58.665 58.665 57.799 0.866 RESID 7 (V): CB 31.692 31.692 32.958 -1.266 RESID 7 (V): H 9.067 9.067 8.339 0.728 RESID 9 (Q): N 120.479 120.479 118.592 1.887 RESID 9 (Q): HA 3.860 3.860 4.221 -0.361 RESID 9 (Q): CA 55.899 55.899 56.213 -0.314 RESID 9 (Q): CB 29.822 29.822 28.937 0.885 RESID 9 (Q): H 8.305 8.305 8.380 -0.075 RESID 10 (I): N 125.746 125.746 117.255 8.491 RESID 10 (I): HA 4.050 4.050 4.559 -0.509 RESID 10 (I): CA 60.287 60.287 59.928 0.359 RESID 10 (I): CB 37.150 37.150 40.124 -2.974 RESID 10 (I): H 10.040 10.040 8.207 1.833 RESID 11 (T): HA 4.459 4.459 4.493 -0.034 RESID 11 (T): CA 60.124 60.124 60.476 -0.352 RESID 11 (T): CB 71.036 71.036 70.367 0.669 RESID 12 (D): N 121.634 121.634 120.800 0.834 RESID 12 (D): HA 4.233 4.233 4.505 -0.272 RESID 12 (D): CA 57.791 57.791 57.206 0.585 RESID 12 (D): CB 40.845 40.845 40.497 0.348 RESID 12 (D): H 8.892 8.892 8.807 0.085 RESID 13 (E): N 117.207 117.207 117.258 -0.051 RESID 13 (E): HA 3.849 3.849 4.177 -0.328 RESID 13 (E): CA 59.683 59.683 58.807 0.876 RESID 13 (E): CB 29.155 29.155 29.388 -0.233 RESID 13 (E): H 8.421 8.421 8.615 -0.194 RESID 14 (E): N 118.579 118.579 117.424 1.155 RESID 14 (E): HA 3.977 3.977 4.477 -0.500 RESID 14 (E): CA 58.493 58.493 56.984 1.508 RESID 14 (E): CB 31.415 31.415 30.507 0.908 RESID 14 (E): H 7.647 7.647 8.014 -0.367 RESID 15 (F): N 122.867 122.867 122.554 0.313 RESID 15 (F): HA 3.845 3.845 4.281 -0.436 RESID 15 (F): CA 61.006 61.006 61.283 -0.277 RESID 15 (F): CB 39.857 39.857 39.443 0.414 RESID 15 (F): H 8.823 8.823 8.940 -0.117 RESID 16 (K): N 115.192 115.192 116.535 -1.343 RESID 16 (K): HA 3.963 3.963 4.103 -0.140 RESID 16 (K): CA 58.086 58.086 57.692 0.394 RESID 16 (K): CB 32.608 32.608 31.177 1.431 RESID 16 (K): H 7.742 7.742 7.761 -0.019 RESID 17 (T): N 108.709 108.709 114.016 -5.307 RESID 17 (T): HA 4.269 4.269 4.220 0.049 RESID 17 (T): CA 61.767 61.767 63.620 -1.853 RESID 17 (T): CB 69.956 69.956 69.170 0.786 RESID 17 (T): H 7.518 7.518 7.704 -0.186 RESID 18 (I): N 124.707 124.707 122.772 1.935 RESID 18 (I): HA 3.612 3.612 4.228 -0.616 RESID 18 (I): CA 59.401 59.401 57.617 1.784 RESID 18 (I): CB 38.283 38.283 39.426 -1.143 RESID 18 (I): H 7.063 7.063 7.160 -0.097 RESID 20 (K): N 124.646 124.646 122.714 1.932 RESID 20 (K): HA 3.709 3.709 3.978 -0.269 RESID 20 (K): CA 59.180 59.180 59.312 -0.132 RESID 20 (K): CB 31.439 31.439 31.720 -0.281 RESID 20 (K): H 8.639 8.639 8.887 -0.248 RESID 21 (Y): N 115.093 115.093 116.809 -1.716 RESID 21 (Y): HA 4.314 4.314 4.285 0.029 RESID 21 (Y): CA 58.914 58.914 60.338 -1.424 RESID 21 (Y): CB 36.177 36.177 37.829 -1.652 RESID 21 (Y): H 7.897 7.897 8.270 -0.373 RESID 22 (Q): N 119.745 119.745 116.573 3.172 RESID 22 (Q): HA 3.926 3.926 4.311 -0.386 RESID 22 (Q): CA 56.606 56.606 56.583 0.023 RESID 22 (Q): CB 29.465 29.465 29.824 -0.359 RESID 22 (Q): H 6.759 6.759 8.083 -1.324 RESID 23 (L): N 118.619 118.619 118.511 0.108 RESID 23 (L): HA 3.852 3.852 3.987 -0.135 RESID 23 (L): CA 56.569 56.569 56.775 -0.206 RESID 23 (L): CB 43.590 43.590 42.260 1.330 RESID 23 (L): H 7.115 7.115 7.485 -0.370 RESID 24 (G): N 103.606 103.606 107.395 -3.789 RESID 24 (G): CA 46.923 46.923 46.719 0.204 RESID 24 (G): H 7.541 7.541 8.413 -0.872 RESID 25 (R): N 126.033 126.033 123.884 2.149 RESID 25 (R): HA 4.280 4.280 4.578 -0.298 RESID 25 (R): CA 55.373 55.373 55.126 0.247 RESID 25 (R): CB 29.946 29.946 29.845 0.101 RESID 25 (R): H 8.850 8.850 8.113 0.737 RESID 26 (L): N 121.287 121.287 120.011 1.276 RESID 26 (L): HA 4.258 4.258 4.480 -0.222 RESID 26 (L): CA 56.596 56.596 54.615 1.981 RESID 26 (L): CB 42.745 42.745 43.970 -1.225 RESID 26 (L): H 8.017 8.017 7.373 0.644 RESID 27 (T): N 110.943 110.943 113.752 -2.809 RESID 27 (T): HA 4.626 4.626 4.562 0.064 RESID 27 (T): CA 58.272 58.272 60.530 -2.258 RESID 27 (T): H 7.129 7.129 7.878 -0.749 RESID 28 (L): N 124.601 124.601 123.575 1.026 RESID 28 (L): HA 3.227 3.227 3.382 -0.155 RESID 28 (L): CA 57.834 57.834 59.066 -1.232 RESID 28 (L): CB 39.912 39.912 41.798 -1.886 RESID 28 (L): H 8.404 8.404 8.126 0.278 RESID 29 (E): N 117.021 117.021 118.686 -1.665 RESID 29 (E): HA 3.886 3.886 3.924 -0.038 RESID 29 (E): CA 59.967 59.967 59.577 0.390 RESID 29 (E): CB 28.813 28.813 29.146 -0.333 RESID 29 (E): H 8.361 8.361 8.554 -0.193 RESID 30 (M): N 119.159 119.159 118.555 0.604 RESID 30 (M): HA 3.999 3.999 4.326 -0.327 RESID 30 (M): CA 58.946 58.946 58.109 0.837 RESID 30 (M): CB 31.941 31.941 32.419 -0.478 RESID 30 (M): H 7.541 7.541 7.569 -0.028 RESID 31 (M): N 117.316 117.316 118.396 -1.080 RESID 31 (M): HA 3.833 3.833 3.987 -0.154 RESID 31 (M): CA 58.966 58.966 59.178 -0.212 RESID 31 (M): CB 32.253 32.253 32.197 0.056 RESID 31 (M): H 8.310 8.310 8.027 0.283 RESID 32 (N): N 116.639 116.639 119.307 -2.668 RESID 32 (N): HA 4.958 4.958 4.378 0.580 RESID 32 (N): CA 54.275 54.275 57.016 -2.741 RESID 32 (N): CB 36.915 36.915 38.605 -1.690 RESID 32 (N): H 8.728 8.728 8.624 0.104 RESID 33 (E): N 125.338 125.338 119.142 6.196 RESID 33 (E): HA 4.186 4.186 4.140 0.046 RESID 33 (E): CA 59.511 59.511 58.708 0.803 RESID 33 (E): CB 29.228 29.228 29.527 -0.299 RESID 33 (E): H 7.918 7.918 7.927 -0.009 RESID 34 (I): N 119.962 119.962 121.692 -1.730 RESID 34 (I): HA 3.471 3.471 3.632 -0.161 RESID 34 (I): CA 65.794 65.794 65.365 0.429 RESID 34 (I): CB 37.922 37.922 37.792 0.130 RESID 34 (I): H 7.576 7.576 7.592 -0.016 RESID 35 (V): N 119.021 119.021 118.588 0.433 RESID 35 (V): HA 3.575 3.575 3.845 -0.270 RESID 35 (V): CA 66.145 66.145 65.927 0.218 RESID 35 (V): CB 31.499 31.499 31.390 0.109 RESID 35 (V): H 8.657 8.657 8.454 0.203 RESID 36 (S): N 114.977 114.977 115.824 -0.847 RESID 36 (S): HA 4.171 4.171 4.196 -0.024 RESID 36 (S): CA 61.604 61.604 61.502 0.102 RESID 36 (S): CB 62.415 62.415 63.093 -0.678 RESID 36 (S): H 8.175 8.175 7.827 0.348 RESID 37 (K): N 119.000 119.000 122.307 -3.307 RESID 37 (K): HA 4.177 4.177 4.035 0.142 RESID 37 (K): CA 57.155 57.155 58.902 -1.747 RESID 37 (K): CB 30.380 30.380 32.260 -1.880 RESID 37 (K): H 7.283 7.283 8.045 -0.762 RESID 38 (M): N 119.061 119.061 116.443 2.618 RESID 38 (M): HA 3.430 3.430 3.841 -0.411 RESID 38 (M): CA 59.676 59.676 59.511 0.165 RESID 38 (M): CB 31.961 31.961 32.099 -0.138 RESID 38 (M): H 7.740 7.740 7.901 -0.161 RESID 39 (D): N 118.445 118.445 119.058 -0.613 RESID 39 (D): HA 4.090 4.090 4.535 -0.445 RESID 39 (D): CA 58.773 58.773 57.137 1.636 RESID 39 (D): CB 43.142 43.142 40.783 2.359 RESID 39 (D): H 8.603 8.603 8.098 0.505 RESID 40 (D): N 117.427 117.427 120.560 -3.133 RESID 40 (D): HA 4.189 4.189 4.404 -0.215 RESID 40 (D): CA 57.327 57.327 57.311 0.016 RESID 40 (D): CB 41.041 41.041 40.891 0.150 RESID 40 (D): H 8.397 8.397 7.719 0.678 RESID 41 (F): N 119.507 119.507 119.619 -0.112 RESID 41 (F): HA 3.971 3.971 4.284 -0.313 RESID 41 (F): CA 62.162 62.162 60.426 1.736 RESID 41 (F): CB 39.498 39.498 39.153 0.345 RESID 41 (F): H 8.248 8.248 7.879 0.369 RESID 42 (L): N 118.072 118.072 119.895 -1.823 RESID 42 (L): HA 3.725 3.725 4.077 -0.352 RESID 42 (L): CA 57.168 57.168 57.700 -0.532 RESID 42 (L): CB 41.649 41.649 41.306 0.343 RESID 42 (L): H 8.203 8.203 8.217 -0.014 RESID 43 (M): N 121.878 121.878 119.013 2.865 RESID 43 (M): HA 4.063 4.063 4.270 -0.207 RESID 43 (M): CA 57.664 57.664 57.509 0.155 RESID 43 (M): CB 30.833 30.833 32.166 -1.333 RESID 43 (M): H 9.073 9.073 8.122 0.951 RESID 44 (K): N 122.276 122.276 119.096 3.180 RESID 44 (K): HA 3.865 3.865 4.070 -0.205 RESID 44 (K): CA 59.484 59.484 59.421 0.063 RESID 44 (K): CB 31.525 31.525 32.133 -0.608 RESID 44 (K): H 7.678 7.678 7.872 -0.194 RESID 46 (S): N 113.504 113.504 113.367 0.137 RESID 46 (S): HA 3.744 3.744 4.184 -0.440 RESID 46 (S): CA 61.358 61.358 61.114 0.244 RESID 46 (S): CB 62.674 62.674 63.049 -0.375 RESID 46 (S): H 8.467 8.467 7.971 0.496 RESID 47 (K): N 120.235 120.235 120.354 -0.119 RESID 47 (K): HA 3.955 3.955 4.456 -0.501 RESID 47 (K): CA 58.814 58.814 58.412 0.402 RESID 47 (K): CB 32.013 32.013 31.839 0.174 RESID 47 (K): H 7.659 7.659 7.515 0.144 RESID 48 (I): N 120.699 120.699 118.714 1.985 RESID 48 (I): HA 3.465 3.465 3.929 -0.464 RESID 48 (I): CA 66.092 66.092 63.793 2.299 RESID 48 (I): CB 37.947 37.947 38.472 -0.525 RESID 48 (I): H 7.803 7.803 7.382 0.421 RESID 49 (L): N 118.686 118.686 118.298 0.388 RESID 49 (L): HA 4.065 4.065 4.122 -0.057 RESID 49 (L): CA 57.114 57.114 56.721 0.393 RESID 49 (L): CB 41.593 41.593 41.664 -0.071 RESID 49 (L): H 8.671 8.671 7.723 0.948 RESID 50 (G): N 103.264 103.264 105.493 -2.229 RESID 50 (G): CA 44.546 44.546 44.854 -0.308 RESID 50 (G): H 7.422 7.422 7.808 -0.386 RESID 51 (K): N 121.616 121.616 120.634 0.982 RESID 51 (K): HA 4.270 4.270 4.214 0.056 RESID 51 (K): CA 57.328 57.328 56.885 0.443 RESID 51 (K): CB 34.176 34.176 32.577 1.599 RESID 51 (K): H 7.227 7.227 7.547 -0.320 RESID 52 (T): N 112.472 112.472 110.566 1.906 RESID 52 (T): HA 4.363 4.363 4.702 -0.339 RESID 52 (T): CA 60.280 60.280 59.358 0.922 RESID 52 (T): CB 69.989 69.989 71.789 -1.800 RESID 52 (T): H 8.298 8.298 7.782 0.516 RESID 53 (N): N 118.660 118.660 118.910 -0.250 RESID 53 (N): HA 4.263 4.263 4.481 -0.218 RESID 53 (N): CA 56.566 56.566 55.821 0.745 RESID 53 (N): CB 38.190 38.190 38.044 0.146 RESID 53 (N): H 8.739 8.739 8.861 -0.122 RESID 54 (K): N 116.241 116.241 117.479 -1.238 RESID 54 (K): HA 4.084 4.084 4.156 -0.072 RESID 54 (K): CA 57.551 57.551 57.748 -0.197 RESID 54 (K): CB 32.378 32.378 32.470 -0.092 RESID 54 (K): H 7.949 7.949 7.726 0.223 RESID 55 (Q): N 116.389 116.389 116.721 -0.332 RESID 55 (Q): HA 4.183 4.183 4.363 -0.180 RESID 55 (Q): CA 55.621 55.621 55.573 0.048 RESID 55 (Q): CB 30.523 30.523 30.371 0.152 RESID 55 (Q): H 7.492 7.492 7.470 0.022 RESID 56 (L): N 120.014 120.014 122.400 -2.386 RESID 56 (L): HA 4.447 4.447 4.302 0.145 RESID 56 (L): CA 55.325 55.325 55.684 -0.359 RESID 56 (L): CB 43.024 43.024 42.428 0.596 RESID 56 (L): H 7.137 7.137 8.028 -0.891 RESID 57 (T): N 115.673 115.673 118.039 -2.366 RESID 57 (T): HA 4.491 4.491 4.723 -0.232 RESID 57 (T): CA 59.638 59.638 59.826 -0.188 RESID 57 (T): CB 71.233 71.233 71.670 -0.437 RESID 57 (T): H 8.986 8.986 9.045 -0.059 RESID 58 (R): N 121.180 121.180 120.444 0.736 RESID 58 (R): HA 3.877 3.877 4.030 -0.153 RESID 58 (R): CA 59.817 59.817 60.105 -0.288 RESID 58 (R): CB 29.331 29.331 30.112 -0.781 RESID 58 (R): H 8.783 8.783 8.793 -0.010 RESID 59 (S): N 113.863 113.863 114.898 -1.035 RESID 59 (S): HA 4.116 4.116 4.352 -0.236 RESID 59 (S): CA 60.988 60.988 61.771 -0.783 RESID 59 (S): CB 62.156 62.156 62.874 -0.718 RESID 59 (S): H 8.198 8.198 8.193 0.005 RESID 60 (D): N 122.780 122.780 120.399 2.381 RESID 60 (D): HA 4.052 4.052 4.631 -0.579 RESID 60 (D): CA 56.538 56.538 56.971 -0.433 RESID 60 (D): CB 41.978 41.978 40.573 1.405 RESID 60 (D): H 7.623 7.623 7.786 -0.163 RESID 61 (R): N 117.219 117.219 120.355 -3.136 RESID 61 (R): HA 3.719 3.719 4.149 -0.430 RESID 61 (R): CA 59.537 59.537 59.585 -0.048 RESID 61 (R): CB 29.604 29.604 30.469 -0.865 RESID 61 (R): H 7.966 7.966 7.430 0.536 RESID 62 (E): N 118.341 118.341 120.130 -1.789 RESID 62 (E): HA 3.942 3.942 4.011 -0.069 RESID 62 (E): CA 59.036 59.036 59.476 -0.440 RESID 62 (E): CB 29.483 29.483 29.312 0.171 RESID 62 (E): H 7.556 7.556 8.647 -1.091 RESID 63 (V): N 116.650 116.650 117.730 -1.080 RESID 63 (V): HA 3.581 3.581 3.476 0.105 RESID 63 (V): CA 64.617 64.617 64.733 -0.116 RESID 63 (V): CB 30.281 30.281 30.966 -0.685 RESID 63 (V): H 7.398 7.398 7.712 -0.314 RESID 64 (L): N 121.502 121.502 121.582 -0.080 RESID 64 (L): HA 3.708 3.708 4.197 -0.489 RESID 64 (L): CA 57.867 57.867 58.678 -0.811 RESID 64 (L): CB 41.936 41.936 41.165 0.771 RESID 64 (L): H 7.889 7.889 7.881 0.008 RESID 65 (D): N 119.200 119.200 118.423 0.777 RESID 65 (D): HA 4.392 4.392 4.349 0.043 RESID 65 (D): CA 57.262 57.262 57.509 -0.247 RESID 65 (D): CB 39.725 39.725 40.740 -1.015 RESID 65 (D): H 7.846 7.846 7.969 -0.123 RESID 66 (N): N 120.252 120.252 119.675 0.577 RESID 66 (N): HA 4.503 4.503 4.451 0.052 RESID 66 (N): CA 56.090 56.090 55.287 0.803 RESID 66 (N): CB 38.019 38.019 38.216 -0.197 RESID 66 (N): H 7.480 7.480 7.497 -0.017 RESID 67 (W): N 122.830 122.830 120.691 2.139 RESID 67 (W): HA 4.499 4.499 4.401 0.098 RESID 67 (W): CA 58.287 58.287 59.379 -1.092 RESID 67 (W): CB 28.064 28.064 29.444 -1.380 RESID 67 (W): H 8.730 8.730 8.379 0.351 RESID 68 (R): N 120.279 120.279 119.511 0.768 RESID 68 (R): HA 4.843 4.843 4.280 0.563 RESID 68 (R): CA 58.177 58.177 58.437 -0.260 RESID 68 (R): CB 28.306 28.306 29.909 -1.603 RESID 68 (R): H 7.976 7.976 8.084 -0.108 RESID 69 (E): N 121.656 121.656 120.620 1.036 RESID 69 (E): HA 4.282 4.282 4.208 0.074 RESID 69 (E): CA 59.305 59.305 59.027 0.278 RESID 69 (E): CB 29.982 29.982 29.240 0.742 RESID 69 (E): H 8.676 8.676 7.794 0.882 RESID 70 (L): N 120.066 120.066 117.453 2.613 RESID 70 (L): HA 4.135 4.135 4.281 -0.146 RESID 70 (L): CA 58.001 58.001 58.274 -0.273 RESID 70 (L): CB 42.370 42.370 41.450 0.920 RESID 70 (L): H 7.963 7.963 7.969 -0.006 RESID 71 (E): N 118.326 118.326 119.998 -1.672 RESID 71 (E): HA 3.565 3.565 4.297 -0.732 RESID 71 (E): CA 59.318 59.318 59.538 -0.220 RESID 71 (E): CB 30.170 30.170 30.359 -0.189 RESID 71 (E): H 8.278 8.278 8.197 0.081 RESID 72 (M): N 117.881 117.881 114.761 3.120 RESID 72 (M): HA 4.163 4.163 4.607 -0.444 RESID 72 (M): CA 57.906 57.906 57.672 0.234 RESID 72 (M): CB 32.006 32.006 33.106 -1.100 RESID 72 (M): H 7.966 7.966 7.807 0.159 RESID 73 (K): N 119.844 119.844 119.677 0.167 RESID 73 (K): HA 4.057 4.057 4.249 -0.192 RESID 73 (K): CA 58.117 58.117 57.866 0.251 RESID 73 (K): CB 32.393 32.393 32.491 -0.098 RESID 73 (K): H 7.959 7.959 7.732 0.227 RESID 74 (A): N 120.588 120.588 119.874 0.714 RESID 74 (A): HA 4.017 4.017 4.369 -0.352 RESID 74 (A): CA 53.110 53.110 52.218 0.892 RESID 74 (A): CB 18.496 18.496 19.264 -0.768 RESID 74 (A): H 7.504 7.504 7.651 -0.147 RESID 75 (R): N 111.895 111.895 114.801 -2.906 RESID 75 (R): HA 3.805 3.805 3.891 -0.086 RESID 75 (R): CA 57.373 57.373 57.584 -0.211 RESID 75 (R): CB 27.396 27.396 27.263 0.133 RESID 75 (R): H 7.550 7.550 7.649 -0.099 RESID 76 (K): N 114.585 114.585 119.293 -4.708 RESID 76 (K): HA 4.114 4.114 4.404 -0.290 RESID 76 (K): CA 55.502 55.502 55.389 0.113 RESID 76 (K): CB 32.276 32.276 35.521 -3.245 RESID 76 (K): H 7.810 7.810 7.959 -0.149 RESID 77 (R): N 119.199 119.199 124.092 -4.893 RESID 77 (R): HA 4.048 4.048 4.256 -0.208 RESID 77 (R): CA 55.690 55.690 55.754 -0.064 RESID 77 (R): CB 30.476 30.476 29.195 1.281 RESID 77 (R): H 7.916 7.916 8.496 -0.580 RESID 78 (L): HA 4.163 4.163 4.187 -0.024 RESID 80 (T): N 110.230 110.230 112.088 -1.858 RESID 80 (T): HA 4.526 4.526 4.365 0.161 RESID 80 (T): CA 58.081 58.081 60.524 -2.443 RESID 80 (T): CB 67.980 67.980 69.800 -1.820 RESID 80 (T): H 6.530 6.530 7.362 -0.832 RESID 81 (T): N 114.552 114.552 116.872 -2.320 RESID 81 (T): HA 4.260 4.260 3.738 0.522 RESID 81 (T): CA 61.767 61.767 62.599 -0.832 RESID 81 (T): CB 68.383 68.383 69.469 -1.086 RESID 81 (T): H 7.674 7.674 8.037 -0.363 RESID 82 (L): N 127.155 127.155 125.414 1.741 RESID 82 (L): HA 3.992 3.992 4.040 -0.048 RESID 82 (L): CA 52.714 52.714 54.566 -1.852 RESID 82 (L): CB 39.378 39.378 40.288 -0.910 RESID 82 (L): H 8.465 8.465 7.248 1.217 RESID 83 (F): N 113.552 113.552 117.376 -3.824 RESID 83 (F): HA 5.922 5.922 5.465 0.457 RESID 83 (F): CA 53.664 53.664 53.687 -0.023 RESID 83 (F): CB 43.049 43.049 41.559 1.490 RESID 83 (F): H 6.370 6.370 7.306 -0.936 RESID 84 (F): N 116.628 116.628 114.603 2.025 RESID 84 (F): HA 5.275 5.275 4.983 0.292 RESID 84 (F): CA 55.351 55.351 56.164 -0.813 RESID 84 (F): CB 42.823 42.823 41.269 1.554 RESID 84 (F): H 9.579 9.579 7.775 1.804 RESID 85 (I): N 113.827 113.827 114.556 -0.729 RESID 85 (I): HA 5.142 5.142 5.395 -0.253 RESID 85 (I): CA 59.286 59.286 58.906 0.380 RESID 85 (I): CB 41.287 41.287 41.705 -0.418 RESID 85 (I): H 9.410 9.410 9.673 -0.263 RESID 86 (E): N 124.724 124.724 126.076 -1.352 RESID 86 (E): HA 3.625 3.625 3.889 -0.264 RESID 86 (E): CA 60.716 60.716 60.491 0.225 RESID 86 (E): CB 29.010 29.010 29.576 -0.566 RESID 86 (E): H 9.957 9.957 8.988 0.969 RESID 87 (T): N 106.336 106.336 111.067 -4.731 RESID 87 (T): HA 3.695 3.695 4.097 -0.402 RESID 87 (T): CA 63.680 63.680 64.438 -0.758 RESID 87 (T): CB 67.530 67.530 68.271 -0.741 RESID 87 (T): H 7.659 7.659 8.290 -0.631 RESID 88 (D): N 119.814 119.814 118.774 1.040 RESID 88 (D): HA 4.214 4.214 4.850 -0.636 RESID 88 (D): CA 56.498 56.498 54.164 2.334 RESID 88 (D): CB 41.081 41.081 41.324 -0.243 RESID 88 (D): H 7.605 7.605 8.363 -0.758 RESID 89 (I): N 113.246 113.246 118.855 -5.609 RESID 89 (I): HA 3.814 3.814 4.365 -0.551 RESID 89 (I): CA 58.507 58.507 61.402 -2.895 RESID 89 (I): CB 36.800 36.800 39.920 -3.120 RESID 89 (I): H 6.538 6.538 7.476 -0.938 RESID 90 (R): N 119.499 119.499 123.086 -3.587 RESID 90 (R): HA 3.616 3.616 4.219 -0.603 RESID 90 (R): CA 62.065 62.065 61.282 0.783 RESID 90 (R): CB 28.893 28.893 28.699 0.194 RESID 90 (R): H 7.721 7.721 8.455 -0.734 RESID 92 (M): N 113.492 113.492 116.772 -3.280 RESID 92 (M): HA 4.175 4.175 4.409 -0.234 RESID 92 (M): CA 55.799 55.799 56.485 -0.686 RESID 92 (M): CB 33.950 33.950 34.130 -0.180 RESID 92 (M): H 7.549 7.549 7.402 0.147 RESID 93 (L): N 117.943 117.943 119.641 -1.698 RESID 93 (L): HA 4.434 4.434 4.076 0.358 RESID 93 (L): CA 52.855 52.855 57.546 -4.691 RESID 93 (L): CB 42.859 42.859 42.146 0.713 RESID 93 (L): H 7.297 7.297 7.457 -0.160 RESID 94 (Q): N 121.536 121.536 114.658 6.878 RESID 94 (Q): HA 4.168 4.168 4.427 -0.259 RESID 94 (Q): CA 56.091 56.091 55.188 0.903 RESID 94 (Q): CB 29.163 29.163 31.951 -2.788 RESID 94 (Q): H 8.675 8.675 8.205 0.470 RESID 95 (D): N 123.380 123.380 125.885 -2.505 RESID 95 (D): HA 3.884 3.884 4.412 -0.528 RESID 95 (D): CA 58.493 58.493 56.313 2.180 RESID 95 (D): CB 40.180 40.180 40.969 -0.789 RESID 95 (D): H 8.804 8.804 8.861 -0.057 RESID 96 (R): N 115.337 115.337 114.820 0.517 RESID 96 (R): HA 4.089 4.089 4.373 -0.284 RESID 96 (R): CA 57.807 57.807 56.006 1.801 RESID 96 (R): CB 29.431 29.431 30.103 -0.672 RESID 96 (R): H 8.652 8.652 7.880 0.773 RESID 97 (L): N 118.485 118.485 119.993 -1.508 RESID 97 (L): HA 4.390 4.390 4.093 0.297 RESID 97 (L): CA 54.411 54.411 55.774 -1.363 RESID 97 (L): CB 44.094 44.094 42.429 1.665 RESID 97 (L): H 7.776 7.776 7.632 0.144 RESID 98 (R): N 119.863 119.863 112.129 7.734 RESID 98 (R): HA 3.909 3.909 4.117 -0.208 RESID 98 (R): CA 62.291 62.291 56.036 6.255 RESID 98 (R): CB 27.825 27.825 27.966 -0.141 RESID 98 (R): H 7.553 7.553 7.585 -0.032 RESID 100 (S): N 111.387 111.387 115.857 -4.470 RESID 100 (S): HA 4.360 4.360 4.504 -0.144 RESID 100 (S): CA 59.923 59.923 59.176 0.747 RESID 100 (S): CB 63.304 63.304 63.653 -0.349 RESID 100 (S): H 7.616 7.616 8.504 -0.888 RESID 101 (F): N 123.367 123.367 123.706 -0.339 RESID 101 (F): HA 3.706 3.706 4.087 -0.381 RESID 101 (F): CA 62.716 62.716 61.293 1.423 RESID 101 (F): CB 38.645 38.645 38.860 -0.215 RESID 101 (F): H 7.722 7.722 8.453 -0.731 RESID 102 (A): N 117.466 117.466 118.178 -0.712 RESID 102 (A): HA 3.876 3.876 4.160 -0.284 RESID 102 (A): CA 54.538 54.538 54.700 -0.162 RESID 102 (A): CB 18.130 18.130 18.331 -0.201 RESID 102 (A): H 8.525 8.525 8.822 -0.297 RESID 103 (K): N 115.077 115.077 116.402 -1.325 RESID 103 (K): HA 4.065 4.065 4.470 -0.405 RESID 103 (K): CA 56.736 56.736 57.237 -0.501 RESID 103 (K): CB 32.047 32.047 33.180 -1.133 RESID 103 (K): H 7.000 7.000 7.952 -0.952 RESID 104 (A): N 119.948 119.948 122.930 -2.982 RESID 104 (A): HA 3.808 3.808 4.386 -0.578 RESID 104 (A): CA 53.999 53.999 53.554 0.445 RESID 104 (A): CB 17.915 17.915 18.650 -0.735 RESID 104 (A): H 7.955 7.955 7.914 0.041 RESID 105 (I): N 116.011 116.011 120.428 -4.417 RESID 105 (I): HA 3.449 3.449 3.950 -0.501 RESID 105 (I): CA 64.199 64.199 65.208 -1.009 RESID 105 (I): CB 32.997 32.997 35.208 -2.211 RESID 105 (I): H 7.030 7.030 8.613 -1.583 RESID 106 (P): HA 4.033 4.033 4.421 -0.388 RESID 106 (P): CA 65.922 65.922 66.056 -0.134 RESID 106 (P): CB 30.963 30.963 31.032 -0.069 RESID 107 (C): N 115.533 115.533 115.463 0.070 RESID 107 (C): HA 3.874 3.874 4.421 -0.547 RESID 107 (C): CA 61.937 61.937 61.698 0.239 RESID 107 (C): CB 26.904 26.904 27.182 -0.278 RESID 107 (C): H 6.558 6.558 7.931 -1.373 RESID 108 (L): HA 3.853 3.853 4.419 -0.566 RESID 109 (R): N 120.576 120.576 117.795 2.781 RESID 109 (R): HA 4.392 4.392 4.460 -0.068 RESID 109 (R): CA 58.461 58.461 58.322 0.139 RESID 109 (R): CB 30.267 30.267 29.759 0.508 RESID 109 (R): H 8.507 8.507 7.949 0.558 RESID 110 (H): N 122.218 122.218 122.903 -0.685 RESID 110 (H): HA 4.086 4.086 4.369 -0.283 RESID 110 (H): CA 60.758 60.758 59.321 1.437 RESID 110 (H): CB 30.895 30.895 29.934 0.961 RESID 110 (H): H 7.998 7.998 8.421 -0.423 RESID 111 (I): N 105.612 105.612 109.818 -4.206 RESID 111 (I): HA 4.330 4.330 4.347 -0.017 RESID 111 (I): CA 60.593 60.593 61.229 -0.636 RESID 111 (I): CB 36.950 36.950 38.637 -1.687 RESID 111 (I): H 6.904 6.904 7.329 -0.425 RESID 112 (R): N 114.782 114.782 116.902 -2.120 RESID 112 (R): HA 3.901 3.901 4.127 -0.226 RESID 112 (R): CA 57.315 57.315 57.250 0.065 RESID 112 (R): CB 26.240 26.240 26.954 -0.714 RESID 112 (R): H 7.660 7.660 8.024 -0.364 RESID 113 (R): N 114.996 114.996 115.538 -0.542 RESID 113 (R): HA 4.250 4.250 4.558 -0.308 RESID 113 (R): CA 55.654 55.654 56.553 -0.899 RESID 113 (R): CB 33.122 33.122 33.775 -0.653 RESID 113 (R): H 8.149 8.149 7.788 0.361 RESID 114 (I): N 112.019 112.019 112.970 -0.951 RESID 114 (I): HA 4.874 4.874 5.118 -0.244 RESID 114 (I): CA 56.602 56.602 59.050 -2.448 RESID 114 (I): CB 42.400 42.400 41.831 0.569 RESID 114 (I): H 6.810 6.810 7.344 -0.534 RESID 115 (R): N 122.894 122.894 119.238 3.656 RESID 115 (R): HA 4.357 4.357 4.738 -0.381 RESID 115 (R): CA 54.112 54.112 54.236 -0.124 RESID 115 (R): CB 33.058 33.058 35.102 -2.044 RESID 115 (R): H 8.822 8.822 8.445 0.377 RESID 116 (E): N 118.962 118.962 118.469 0.493 RESID 116 (E): HA 5.315 5.315 4.653 0.662 RESID 116 (E): CA 53.102 53.102 54.675 -1.573 RESID 116 (E): CB 34.934 34.934 32.390 2.544 RESID 116 (E): H 8.329 8.329 8.342 -0.013 RESID 117 (E): N 124.627 124.627 125.091 -0.464 RESID 117 (E): HA 4.531 4.531 4.570 -0.039 RESID 117 (E): CA 55.112 55.112 55.230 -0.118 RESID 117 (E): CB 33.333 33.333 31.852 1.481 RESID 117 (E): H 9.028 9.028 8.184 0.844 RESID 118 (R): N 127.916 127.916 128.427 -0.511 RESID 118 (R): HA 4.612 4.612 4.374 0.238 RESID 118 (R): CA 55.793 55.793 55.590 0.203 RESID 118 (R): CB 30.141 30.141 29.255 0.886 RESID 118 (R): H 8.952 8.952 8.617 0.335 RESID 119 (C): N 126.785 126.785 127.341 -0.556 RESID 119 (C): HA 4.658 4.658 4.642 0.016 RESID 119 (C): CA 56.448 56.448 57.972 -1.524 RESID 119 (C): CB 28.192 28.192 27.883 0.309 RESID 119 (C): H 8.831 8.831 8.218 0.613 RESID 120 (G): N 117.456 117.456 114.602 2.854 RESID 120 (G): CA 44.512 44.512 45.157 -0.645 RESID 120 (G): H 8.873 8.873 8.395 0.478 RESID 122 (L): N 121.777 121.777 117.155 4.622 RESID 122 (L): HA 4.438 4.438 4.539 -0.101 RESID 122 (L): CA 53.609 53.609 53.666 -0.057 RESID 122 (L): CB 44.979 44.979 45.952 -0.973 RESID 122 (L): H 7.270 7.270 7.779 -0.509 RESID 123 (T): N 118.668 118.668 114.218 4.450 RESID 123 (T): HA 4.407 4.407 4.707 -0.300 RESID 123 (T): CA 61.769 61.769 61.342 0.427 RESID 123 (T): CB 69.263 69.263 70.714 -1.451 RESID 123 (T): H 7.649 7.649 8.084 -0.435 RESID 124 (F): N 125.265 125.265 124.032 1.233 RESID 124 (F): HA 4.271 4.271 5.556 -1.285 RESID 124 (F): CA 56.587 56.587 54.911 1.676 RESID 124 (F): CB 42.028 42.028 41.429 0.599 RESID 124 (F): H 8.553 8.553 8.295 0.258 RESID 125 (Y): N 118.544 118.544 116.471 2.073 RESID 125 (Y): HA 5.286 5.286 4.654 0.632 RESID 125 (Y): CA 55.750 55.750 56.499 -0.749 RESID 125 (Y): CB 40.118 40.118 40.585 -0.467 RESID 125 (Y): H 8.616 8.616 8.026 0.590 RESID 126 (Y): N 115.848 115.848 118.066 -2.218 RESID 126 (Y): HA 5.260 5.260 5.320 -0.060 RESID 126 (Y): CA 53.928 53.928 52.970 0.958 RESID 126 (Y): CB 37.942 37.942 39.466 -1.524 RESID 126 (Y): H 8.357 8.357 7.487 0.870 RESID 127 (P): HA 4.622 4.622 4.519 0.103 RESID 127 (P): CA 62.929 62.929 62.757 0.172 RESID 128 (G): N 108.039 108.039 114.858 -6.819 RESID 128 (G): CA 44.707 44.707 45.588 -0.881 RESID 128 (G): H 7.730 7.730 8.155 -0.425 RESID 129 (S): N 114.228 114.228 116.970 -2.742 RESID 129 (S): HA 4.438 4.438 4.201 0.237 RESID 129 (S): CA 57.566 57.566 60.556 -2.990 RESID 129 (S): CB 63.772 63.772 63.721 0.051 RESID 129 (S): H 8.102 8.102 8.797 -0.695 N HA C CA CB H RESID 4 (I): 1.665 -0.356 ----- 1.577 -1.603 -0.133 RESID 5 (R): 1.831 0.334 ----- -2.767 -0.106 -0.398 RESID 6 (I): 3.799 -0.393 ----- 1.715 -0.932 0.469 RESID 7 (V): 6.398 -0.470 ----- 0.866 -1.266 0.728 RESID 9 (Q): 1.887 -0.361 ----- -0.314 0.885 -0.075 RESID 10 (I): 8.491 -0.509 ----- 0.359 -2.974 1.833 RESID 11 (T): ----- -0.034 ----- -0.352 0.669 ----- RESID 12 (D): 0.834 -0.272 ----- 0.585 0.348 0.085 RESID 13 (E): -0.051 -0.328 ----- 0.876 -0.233 -0.194 RESID 14 (E): 1.155 -0.500 ----- 1.508 0.908 -0.367 RESID 15 (F): 0.313 -0.436 ----- -0.277 0.414 -0.117 RESID 16 (K): -1.343 -0.140 ----- 0.394 1.431 -0.019 RESID 17 (T): -5.307 0.049 ----- -1.853 0.786 -0.186 RESID 18 (I): 1.935 -0.616 ----- 1.784 -1.143 -0.097 RESID 20 (K): 1.932 -0.269 ----- -0.132 -0.281 -0.248 RESID 21 (Y): -1.716 0.029 ----- -1.424 -1.652 -0.373 RESID 22 (Q): 3.172 -0.386 ----- 0.023 -0.359 -1.324 RESID 23 (L): 0.108 -0.135 ----- -0.206 1.330 -0.370 RESID 24 (G): -3.789 ----- ----- 0.204 ----- -0.872 RESID 25 (R): 2.149 -0.298 ----- 0.247 0.101 0.737 RESID 26 (L): 1.276 -0.222 ----- 1.981 -1.225 0.644 RESID 27 (T): -2.809 0.064 ----- -2.258 ----- -0.749 RESID 28 (L): 1.026 -0.155 ----- -1.232 -1.886 0.278 RESID 29 (E): -1.665 -0.038 ----- 0.390 -0.333 -0.193 RESID 30 (M): 0.604 -0.327 ----- 0.837 -0.478 -0.028 RESID 31 (M): -1.080 -0.154 ----- -0.212 0.056 0.283 RESID 32 (N): -2.668 0.580 ----- -2.741 -1.690 0.104 RESID 33 (E): 6.196 0.046 ----- 0.803 -0.299 -0.009 RESID 34 (I): -1.730 -0.161 ----- 0.429 0.130 -0.016 RESID 35 (V): 0.433 -0.270 ----- 0.218 0.109 0.203 RESID 36 (S): -0.847 -0.024 ----- 0.102 -0.678 0.348 RESID 37 (K): -3.307 0.142 ----- -1.747 -1.880 -0.762 RESID 38 (M): 2.618 -0.411 ----- 0.165 -0.138 -0.161 RESID 39 (D): -0.613 -0.445 ----- 1.636 2.359 0.505 RESID 40 (D): -3.133 -0.215 ----- 0.016 0.150 0.678 RESID 41 (F): -0.112 -0.313 ----- 1.736 0.345 0.369 RESID 42 (L): -1.823 -0.352 ----- -0.532 0.343 -0.014 RESID 43 (M): 2.865 -0.207 ----- 0.155 -1.333 0.951 RESID 44 (K): 3.180 -0.205 ----- 0.063 -0.608 -0.194 RESID 46 (S): 0.137 -0.440 ----- 0.244 -0.375 0.496 RESID 47 (K): -0.119 -0.501 ----- 0.402 0.174 0.144 RESID 48 (I): 1.985 -0.464 ----- 2.299 -0.525 0.421 RESID 49 (L): 0.388 -0.057 ----- 0.393 -0.071 0.948 RESID 50 (G): -2.229 ----- ----- -0.308 ----- -0.386 RESID 51 (K): 0.982 0.056 ----- 0.443 1.599 -0.320 RESID 52 (T): 1.906 -0.339 ----- 0.922 -1.800 0.516 RESID 53 (N): -0.250 -0.218 ----- 0.745 0.146 -0.122 RESID 54 (K): -1.238 -0.072 ----- -0.197 -0.092 0.223 RESID 55 (Q): -0.332 -0.180 ----- 0.048 0.152 0.022 RESID 56 (L): -2.386 0.145 ----- -0.359 0.596 -0.891 RESID 57 (T): -2.366 -0.232 ----- -0.188 -0.437 -0.059 RESID 58 (R): 0.736 -0.153 ----- -0.288 -0.781 -0.010 RESID 59 (S): -1.035 -0.236 ----- -0.783 -0.718 0.005 RESID 60 (D): 2.381 -0.579 ----- -0.433 1.405 -0.163 RESID 61 (R): -3.136 -0.430 ----- -0.048 -0.865 0.536 RESID 62 (E): -1.789 -0.069 ----- -0.440 0.171 -1.091 RESID 63 (V): -1.080 0.105 ----- -0.116 -0.685 -0.314 RESID 64 (L): -0.080 -0.489 ----- -0.811 0.771 0.008 RESID 65 (D): 0.777 0.043 ----- -0.247 -1.015 -0.123 RESID 66 (N): 0.577 0.052 ----- 0.803 -0.197 -0.017 RESID 67 (W): 2.139 0.098 ----- -1.092 -1.380 0.351 RESID 68 (R): 0.768 0.563 ----- -0.260 -1.603 -0.108 RESID 69 (E): 1.036 0.074 ----- 0.278 0.742 0.882 RESID 70 (L): 2.613 -0.146 ----- -0.273 0.920 -0.006 RESID 71 (E): -1.672 -0.732 ----- -0.220 -0.189 0.081 RESID 72 (M): 3.120 -0.444 ----- 0.234 -1.100 0.159 RESID 73 (K): 0.167 -0.192 ----- 0.251 -0.098 0.227 RESID 74 (A): 0.714 -0.352 ----- 0.892 -0.768 -0.147 RESID 75 (R): -2.906 -0.086 ----- -0.211 0.133 -0.099 RESID 76 (K): -4.708 -0.290 ----- 0.113 -3.245 -0.149 RESID 77 (R): -4.893 -0.208 ----- -0.064 1.281 -0.580 RESID 78 (L): ----- -0.024 ----- ----- ----- ----- RESID 80 (T): -1.858 0.161 ----- -2.443 -1.820 -0.832 RESID 81 (T): -2.320 0.522 ----- -0.832 -1.086 -0.363 RESID 82 (L): 1.741 -0.048 ----- -1.852 -0.910 1.217 RESID 83 (F): -3.824 0.457 ----- -0.023 1.490 -0.936 RESID 84 (F): 2.025 0.292 ----- -0.813 1.554 1.804 RESID 85 (I): -0.729 -0.253 ----- 0.380 -0.418 -0.263 RESID 86 (E): -1.352 -0.264 ----- 0.225 -0.566 0.969 RESID 87 (T): -4.731 -0.402 ----- -0.758 -0.741 -0.631 RESID 88 (D): 1.040 -0.636 ----- 2.334 -0.243 -0.758 RESID 89 (I): -5.609 -0.551 ----- -2.895 -3.120 -0.938 RESID 90 (R): -3.587 -0.603 ----- 0.783 0.194 -0.734 RESID 92 (M): -3.280 -0.234 ----- -0.686 -0.180 0.147 RESID 93 (L): -1.698 0.358 ----- -4.691 0.713 -0.160 RESID 94 (Q): 6.878 -0.259 ----- 0.903 -2.788 0.470 RESID 95 (D): -2.505 -0.528 ----- 2.180 -0.789 -0.057 RESID 96 (R): 0.517 -0.284 ----- 1.801 -0.672 0.773 RESID 97 (L): -1.508 0.297 ----- -1.363 1.665 0.144 RESID 98 (R): 7.734 -0.208 ----- 6.255 -0.141 -0.032 RESID 100 (S): -4.470 -0.144 ----- 0.747 -0.349 -0.888 RESID 101 (F): -0.339 -0.381 ----- 1.423 -0.215 -0.731 RESID 102 (A): -0.712 -0.284 ----- -0.162 -0.201 -0.297 RESID 103 (K): -1.325 -0.405 ----- -0.501 -1.133 -0.952 RESID 104 (A): -2.982 -0.578 ----- 0.445 -0.735 0.041 RESID 105 (I): -4.417 -0.501 ----- -1.009 -2.211 -1.583 RESID 106 (P): ----- -0.388 ----- -0.134 -0.069 ----- RESID 107 (C): 0.070 -0.547 ----- 0.239 -0.278 -1.373 RESID 108 (L): ----- -0.566 ----- ----- ----- ----- RESID 109 (R): 2.781 -0.068 ----- 0.139 0.508 0.558 RESID 110 (H): -0.685 -0.283 ----- 1.437 0.961 -0.423 RESID 111 (I): -4.206 -0.017 ----- -0.636 -1.687 -0.425 RESID 112 (R): -2.120 -0.226 ----- 0.065 -0.714 -0.364 RESID 113 (R): -0.542 -0.308 ----- -0.899 -0.653 0.361 RESID 114 (I): -0.951 -0.244 ----- -2.448 0.569 -0.534 RESID 115 (R): 3.656 -0.381 ----- -0.124 -2.044 0.377 RESID 116 (E): 0.493 0.662 ----- -1.573 2.544 -0.013 RESID 117 (E): -0.464 -0.039 ----- -0.118 1.481 0.844 RESID 118 (R): -0.511 0.238 ----- 0.203 0.886 0.335 RESID 119 (C): -0.556 0.016 ----- -1.524 0.309 0.613 RESID 120 (G): 2.854 ----- ----- -0.645 ----- 0.478 RESID 122 (L): 4.622 -0.101 ----- -0.057 -0.973 -0.509 RESID 123 (T): 4.450 -0.300 ----- 0.427 -1.451 -0.435 RESID 124 (F): 1.233 -1.285 ----- 1.676 0.599 0.258 RESID 125 (Y): 2.073 0.632 ----- -0.749 -0.467 0.590 RESID 126 (Y): -2.218 -0.060 ----- 0.958 -1.524 0.870 RESID 127 (P): ----- 0.103 ----- 0.172 ----- ----- RESID 128 (G): -6.819 ----- ----- -0.881 ----- -0.425 RESID 129 (S): -2.742 0.237 ----- -2.990 0.051 -0.695 DATA CS_STAT_INFO N RMS: 2.788 ppm Count: 115 Average Difference: 0.131 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 124 Average Difference: 0.168 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 118 Average Difference: 0.027 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 112 Average Difference: 0.301 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 115 Average Difference: 0.025 +/- 0.591 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 119.614 1.149 RESID 3 (D): HA 4.487 4.487 4.638 -0.151 RESID 3 (D): CA 54.131 54.131 53.760 0.371 RESID 3 (D): CB 40.887 40.887 40.095 0.792 RESID 3 (D): H 8.327 8.327 8.385 -0.058 RESID 4 (I): N 121.147 121.147 117.924 3.223 RESID 4 (I): HA 4.045 4.045 4.459 -0.414 RESID 4 (I): CA 60.723 60.723 59.086 1.637 RESID 4 (I): CB 38.460 38.460 40.169 -1.709 RESID 4 (I): H 7.971 7.971 7.529 0.442 RESID 5 (R): N 123.685 123.685 122.143 1.542 RESID 5 (R): HA 4.471 4.471 4.129 0.342 RESID 5 (R): CA 54.419 54.419 57.228 -2.809 RESID 5 (R): CB 30.142 30.142 30.474 -0.331 RESID 5 (R): H 8.067 8.067 8.446 -0.379 RESID 6 (I): N 124.881 124.881 116.538 8.343 RESID 6 (I): HA 3.783 3.783 4.456 -0.673 RESID 6 (I): CA 63.441 63.441 60.885 2.556 RESID 6 (I): CB 38.184 38.184 39.983 -1.799 RESID 6 (I): H 9.083 9.083 8.586 0.497 RESID 7 (V): N 120.527 120.527 116.393 4.134 RESID 7 (V): HA 4.091 4.091 4.567 -0.476 RESID 7 (V): CA 58.665 58.665 58.204 0.461 RESID 7 (V): CB 31.692 31.692 32.795 -1.103 RESID 7 (V): H 9.067 9.067 7.838 1.229 RESID 9 (Q): N 120.479 120.479 118.304 2.175 RESID 9 (Q): HA 3.860 3.860 4.275 -0.415 RESID 9 (Q): CA 55.899 55.899 55.765 0.134 RESID 9 (Q): CB 29.822 29.822 29.012 0.810 RESID 9 (Q): H 8.305 8.305 8.399 -0.094 RESID 10 (I): N 125.746 125.746 118.470 7.276 RESID 10 (I): HA 4.050 4.050 4.579 -0.529 RESID 10 (I): CA 60.287 60.287 59.850 0.437 RESID 10 (I): CB 37.150 37.150 39.087 -1.937 RESID 10 (I): H 10.040 10.040 8.309 1.731 RESID 11 (T): HA 4.459 4.459 4.407 0.052 RESID 11 (T): CA 60.124 60.124 59.831 0.293 RESID 11 (T): CB 71.036 71.036 69.772 1.264 RESID 12 (D): N 121.634 121.634 120.948 0.686 RESID 12 (D): HA 4.233 4.233 4.478 -0.245 RESID 12 (D): CA 57.791 57.791 57.650 0.141 RESID 12 (D): CB 40.845 40.845 40.675 0.170 RESID 12 (D): H 8.892 8.892 8.758 0.134 RESID 13 (E): N 117.207 117.207 117.559 -0.352 RESID 13 (E): HA 3.849 3.849 4.222 -0.373 RESID 13 (E): CA 59.683 59.683 58.681 1.002 RESID 13 (E): CB 29.155 29.155 29.541 -0.386 RESID 13 (E): H 8.421 8.421 8.612 -0.191 RESID 14 (E): N 118.579 118.579 117.738 0.841 RESID 14 (E): HA 3.977 3.977 4.431 -0.454 RESID 14 (E): CA 58.493 58.493 57.184 1.308 RESID 14 (E): CB 31.415 31.415 30.442 0.973 RESID 14 (E): H 7.647 7.647 7.853 -0.206 RESID 15 (F): N 122.867 122.867 121.836 1.031 RESID 15 (F): HA 3.845 3.845 4.354 -0.509 RESID 15 (F): CA 61.006 61.006 61.233 -0.227 RESID 15 (F): CB 39.857 39.857 39.593 0.264 RESID 15 (F): H 8.823 8.823 8.980 -0.157 RESID 16 (K): N 115.192 115.192 116.618 -1.426 RESID 16 (K): HA 3.963 3.963 4.037 -0.074 RESID 16 (K): CA 58.086 58.086 58.121 -0.035 RESID 16 (K): CB 32.608 32.608 31.396 1.212 RESID 16 (K): H 7.742 7.742 7.883 -0.141 RESID 17 (T): N 108.709 108.709 111.639 -2.930 RESID 17 (T): HA 4.269 4.269 4.239 0.030 RESID 17 (T): CA 61.767 61.767 63.126 -1.359 RESID 17 (T): CB 69.956 69.956 69.046 0.910 RESID 17 (T): H 7.518 7.518 7.433 0.085 RESID 18 (I): N 124.707 124.707 125.260 -0.553 RESID 18 (I): HA 3.612 3.612 4.404 -0.792 RESID 18 (I): CA 59.401 59.401 58.320 1.081 RESID 18 (I): CB 38.283 38.283 39.228 -0.945 RESID 18 (I): H 7.063 7.063 7.315 -0.252 RESID 20 (K): N 124.646 124.646 122.094 2.552 RESID 20 (K): HA 3.709 3.709 4.002 -0.293 RESID 20 (K): CA 59.180 59.180 58.820 0.360 RESID 20 (K): CB 31.439 31.439 31.665 -0.226 RESID 20 (K): H 8.639 8.639 8.885 -0.246 RESID 21 (Y): N 115.093 115.093 117.430 -2.337 RESID 21 (Y): HA 4.314 4.314 4.303 0.011 RESID 21 (Y): CA 58.914 58.914 60.318 -1.404 RESID 21 (Y): CB 36.177 36.177 37.661 -1.484 RESID 21 (Y): H 7.897 7.897 8.340 -0.443 RESID 22 (Q): N 119.745 119.745 116.754 2.991 RESID 22 (Q): HA 3.926 3.926 4.366 -0.440 RESID 22 (Q): CA 56.606 56.606 56.507 0.099 RESID 22 (Q): CB 29.465 29.465 29.920 -0.455 RESID 22 (Q): H 6.759 6.759 7.983 -1.224 RESID 23 (L): N 118.619 118.619 117.534 1.085 RESID 23 (L): HA 3.852 3.852 4.102 -0.250 RESID 23 (L): CA 56.569 56.569 56.565 0.004 RESID 23 (L): CB 43.590 43.590 42.482 1.108 RESID 23 (L): H 7.115 7.115 7.512 -0.397 RESID 24 (G): N 103.606 103.606 107.280 -3.674 RESID 24 (G): CA 46.923 46.923 46.573 0.350 RESID 24 (G): H 7.541 7.541 8.292 -0.751 RESID 25 (R): N 126.033 126.033 123.523 2.510 RESID 25 (R): HA 4.280 4.280 4.546 -0.266 RESID 25 (R): CA 55.373 55.373 55.077 0.296 RESID 25 (R): CB 29.946 29.946 30.921 -0.975 RESID 25 (R): H 8.850 8.850 8.092 0.758 RESID 26 (L): N 121.287 121.287 120.203 1.084 RESID 26 (L): HA 4.258 4.258 4.592 -0.334 RESID 26 (L): CA 56.596 56.596 55.082 1.514 RESID 26 (L): CB 42.745 42.745 44.182 -1.437 RESID 26 (L): H 8.017 8.017 7.394 0.623 RESID 27 (T): N 110.943 110.943 108.412 2.531 RESID 27 (T): HA 4.626 4.626 4.529 0.097 RESID 27 (T): CA 58.272 58.272 60.020 -1.748 RESID 27 (T): H 7.129 7.129 7.868 -0.739 RESID 28 (L): N 124.601 124.601 122.462 2.139 RESID 28 (L): HA 3.227 3.227 3.554 -0.327 RESID 28 (L): CA 57.834 57.834 58.939 -1.105 RESID 28 (L): CB 39.912 39.912 41.896 -1.984 RESID 28 (L): H 8.404 8.404 8.147 0.257 RESID 29 (E): N 117.021 117.021 118.965 -1.944 RESID 29 (E): HA 3.886 3.886 3.962 -0.076 RESID 29 (E): CA 59.967 59.967 59.608 0.360 RESID 29 (E): CB 28.813 28.813 29.173 -0.360 RESID 29 (E): H 8.361 8.361 8.652 -0.291 RESID 30 (M): N 119.159 119.159 117.641 1.518 RESID 30 (M): HA 3.999 3.999 4.334 -0.335 RESID 30 (M): CA 58.946 58.946 58.945 0.001 RESID 30 (M): CB 31.941 31.941 32.620 -0.679 RESID 30 (M): H 7.541 7.541 7.354 0.187 RESID 31 (M): N 117.316 117.316 117.836 -0.520 RESID 31 (M): HA 3.833 3.833 4.007 -0.174 RESID 31 (M): CA 58.966 58.966 59.188 -0.222 RESID 31 (M): CB 32.253 32.253 32.324 -0.071 RESID 31 (M): H 8.310 8.310 8.180 0.130 RESID 32 (N): N 116.639 116.639 119.115 -2.476 RESID 32 (N): HA 4.958 4.958 4.355 0.603 RESID 32 (N): CA 54.275 54.275 57.108 -2.833 RESID 32 (N): CB 36.915 36.915 38.735 -1.820 RESID 32 (N): H 8.728 8.728 8.575 0.153 RESID 33 (E): N 125.338 125.338 119.306 6.032 RESID 33 (E): HA 4.186 4.186 4.149 0.037 RESID 33 (E): CA 59.511 59.511 58.759 0.752 RESID 33 (E): CB 29.228 29.228 29.384 -0.156 RESID 33 (E): H 7.918 7.918 7.899 0.019 RESID 34 (I): N 119.962 119.962 121.696 -1.734 RESID 34 (I): HA 3.471 3.471 3.619 -0.148 RESID 34 (I): CA 65.794 65.794 65.284 0.510 RESID 34 (I): CB 37.922 37.922 37.754 0.168 RESID 34 (I): H 7.576 7.576 7.461 0.115 RESID 35 (V): N 119.021 119.021 118.033 0.988 RESID 35 (V): HA 3.575 3.575 3.716 -0.141 RESID 35 (V): CA 66.145 66.145 65.957 0.188 RESID 35 (V): CB 31.499 31.499 31.100 0.399 RESID 35 (V): H 8.657 8.657 8.374 0.283 RESID 36 (S): N 114.977 114.977 115.882 -0.905 RESID 36 (S): HA 4.171 4.171 4.138 0.033 RESID 36 (S): CA 61.604 61.604 61.426 0.178 RESID 36 (S): CB 62.415 62.415 63.057 -0.642 RESID 36 (S): H 8.175 8.175 7.629 0.546 RESID 37 (K): N 119.000 119.000 121.503 -2.503 RESID 37 (K): HA 4.177 4.177 4.004 0.173 RESID 37 (K): CA 57.155 57.155 58.634 -1.479 RESID 37 (K): CB 30.380 30.380 32.083 -1.703 RESID 37 (K): H 7.283 7.283 8.217 -0.934 RESID 38 (M): N 119.061 119.061 118.706 0.355 RESID 38 (M): HA 3.430 3.430 4.055 -0.625 RESID 38 (M): CA 59.676 59.676 59.755 -0.079 RESID 38 (M): CB 31.961 31.961 32.460 -0.499 RESID 38 (M): H 7.740 7.740 7.918 -0.178 RESID 39 (D): N 118.445 118.445 118.797 -0.352 RESID 39 (D): HA 4.090 4.090 4.317 -0.227 RESID 39 (D): CA 58.773 58.773 57.044 1.729 RESID 39 (D): CB 43.142 43.142 40.501 2.641 RESID 39 (D): H 8.603 8.603 7.817 0.786 RESID 40 (D): N 117.427 117.427 120.483 -3.056 RESID 40 (D): HA 4.189 4.189 4.347 -0.158 RESID 40 (D): CA 57.327 57.327 57.394 -0.067 RESID 40 (D): CB 41.041 41.041 40.878 0.163 RESID 40 (D): H 8.397 8.397 7.661 0.736 RESID 41 (F): N 119.507 119.507 119.099 0.408 RESID 41 (F): HA 3.971 3.971 4.108 -0.137 RESID 41 (F): CA 62.162 62.162 59.783 2.379 RESID 41 (F): CB 39.498 39.498 38.570 0.928 RESID 41 (F): H 8.248 8.248 7.734 0.514 RESID 42 (L): N 118.072 118.072 119.927 -1.855 RESID 42 (L): HA 3.725 3.725 4.012 -0.287 RESID 42 (L): CA 57.168 57.168 57.163 0.005 RESID 42 (L): CB 41.649 41.649 41.164 0.485 RESID 42 (L): H 8.203 8.203 8.290 -0.087 RESID 43 (M): N 121.878 121.878 119.668 2.210 RESID 43 (M): HA 4.063 4.063 4.313 -0.250 RESID 43 (M): CA 57.664 57.664 57.410 0.254 RESID 43 (M): CB 30.833 30.833 32.152 -1.319 RESID 43 (M): H 9.073 9.073 8.133 0.940 RESID 44 (K): N 122.276 122.276 118.733 3.543 RESID 44 (K): HA 3.865 3.865 4.090 -0.225 RESID 44 (K): CA 59.484 59.484 59.111 0.373 RESID 44 (K): CB 31.525 31.525 31.707 -0.182 RESID 44 (K): H 7.678 7.678 8.058 -0.380 RESID 46 (S): N 113.504 113.504 113.988 -0.484 RESID 46 (S): HA 3.744 3.744 4.276 -0.532 RESID 46 (S): CA 61.358 61.358 61.135 0.223 RESID 46 (S): CB 62.674 62.674 62.985 -0.311 RESID 46 (S): H 8.467 8.467 8.008 0.459 RESID 47 (K): N 120.235 120.235 120.531 -0.296 RESID 47 (K): HA 3.955 3.955 4.265 -0.310 RESID 47 (K): CA 58.814 58.814 58.267 0.547 RESID 47 (K): CB 32.013 32.013 31.890 0.123 RESID 47 (K): H 7.659 7.659 7.544 0.115 RESID 48 (I): N 120.699 120.699 119.005 1.694 RESID 48 (I): HA 3.465 3.465 3.964 -0.499 RESID 48 (I): CA 66.092 66.092 63.940 2.152 RESID 48 (I): CB 37.947 37.947 38.693 -0.746 RESID 48 (I): H 7.803 7.803 7.461 0.342 RESID 49 (L): N 118.686 118.686 119.744 -1.058 RESID 49 (L): HA 4.065 4.065 4.218 -0.153 RESID 49 (L): CA 57.114 57.114 56.607 0.507 RESID 49 (L): CB 41.593 41.593 41.718 -0.125 RESID 49 (L): H 8.671 8.671 7.766 0.905 RESID 50 (G): N 103.264 103.264 104.172 -0.908 RESID 50 (G): CA 44.546 44.546 44.678 -0.133 RESID 50 (G): H 7.422 7.422 7.514 -0.092 RESID 51 (K): N 121.616 121.616 121.690 -0.074 RESID 51 (K): HA 4.270 4.270 4.679 -0.409 RESID 51 (K): CA 57.328 57.328 54.526 2.802 RESID 51 (K): CB 34.176 34.176 34.015 0.161 RESID 51 (K): H 7.227 7.227 7.548 -0.321 RESID 52 (T): N 112.472 112.472 118.211 -5.739 RESID 52 (T): HA 4.363 4.363 4.300 0.063 RESID 52 (T): CA 60.280 60.280 62.081 -1.801 RESID 52 (T): CB 69.989 69.989 69.527 0.462 RESID 52 (T): H 8.298 8.298 8.292 0.006 RESID 53 (N): N 118.660 118.660 121.948 -3.288 RESID 53 (N): HA 4.263 4.263 4.372 -0.109 RESID 53 (N): CA 56.566 56.566 55.340 1.226 RESID 53 (N): CB 38.190 38.190 38.000 0.190 RESID 53 (N): H 8.739 8.739 8.710 0.029 RESID 54 (K): N 116.241 116.241 117.469 -1.228 RESID 54 (K): HA 4.084 4.084 4.123 -0.039 RESID 54 (K): CA 57.551 57.551 58.057 -0.506 RESID 54 (K): CB 32.378 32.378 31.856 0.522 RESID 54 (K): H 7.949 7.949 8.222 -0.273 RESID 55 (Q): N 116.389 116.389 116.404 -0.015 RESID 55 (Q): HA 4.183 4.183 4.341 -0.158 RESID 55 (Q): CA 55.621 55.621 55.572 0.049 RESID 55 (Q): CB 30.523 30.523 29.819 0.704 RESID 55 (Q): H 7.492 7.492 7.517 -0.025 RESID 56 (L): N 120.014 120.014 122.626 -2.612 RESID 56 (L): HA 4.447 4.447 4.203 0.244 RESID 56 (L): CA 55.325 55.325 55.817 -0.492 RESID 56 (L): CB 43.024 43.024 42.460 0.564 RESID 56 (L): H 7.137 7.137 7.897 -0.760 RESID 57 (T): N 115.673 115.673 115.064 0.609 RESID 57 (T): HA 4.491 4.491 4.654 -0.163 RESID 57 (T): CA 59.638 59.638 59.802 -0.164 RESID 57 (T): CB 71.233 71.233 71.288 -0.055 RESID 57 (T): H 8.986 8.986 7.567 1.419 RESID 58 (R): N 121.180 121.180 120.565 0.615 RESID 58 (R): HA 3.877 3.877 3.936 -0.059 RESID 58 (R): CA 59.817 59.817 59.856 -0.039 RESID 58 (R): CB 29.331 29.331 30.123 -0.793 RESID 58 (R): H 8.783 8.783 8.749 0.034 RESID 59 (S): N 113.863 113.863 113.815 0.048 RESID 59 (S): HA 4.116 4.116 4.029 0.087 RESID 59 (S): CA 60.988 60.988 61.060 -0.072 RESID 59 (S): CB 62.156 62.156 62.892 -0.736 RESID 59 (S): H 8.198 8.198 7.923 0.275 RESID 60 (D): N 122.780 122.780 120.681 2.099 RESID 60 (D): HA 4.052 4.052 4.453 -0.401 RESID 60 (D): CA 56.538 56.538 56.617 -0.080 RESID 60 (D): CB 41.978 41.978 41.032 0.946 RESID 60 (D): H 7.623 7.623 8.255 -0.632 RESID 61 (R): N 117.219 117.219 119.373 -2.154 RESID 61 (R): HA 3.719 3.719 4.118 -0.399 RESID 61 (R): CA 59.537 59.537 58.896 0.641 RESID 61 (R): CB 29.604 29.604 30.340 -0.736 RESID 61 (R): H 7.966 7.966 7.735 0.231 RESID 62 (E): N 118.341 118.341 119.757 -1.416 RESID 62 (E): HA 3.942 3.942 4.026 -0.084 RESID 62 (E): CA 59.036 59.036 59.557 -0.521 RESID 62 (E): CB 29.483 29.483 29.776 -0.293 RESID 62 (E): H 7.556 7.556 8.459 -0.903 RESID 63 (V): N 116.650 116.650 117.777 -1.127 RESID 63 (V): HA 3.581 3.581 3.234 0.347 RESID 63 (V): CA 64.617 64.617 64.903 -0.286 RESID 63 (V): CB 30.281 30.281 30.311 -0.030 RESID 63 (V): H 7.398 7.398 7.479 -0.081 RESID 64 (L): N 121.502 121.502 121.427 0.075 RESID 64 (L): HA 3.708 3.708 4.052 -0.344 RESID 64 (L): CA 57.867 57.867 58.550 -0.683 RESID 64 (L): CB 41.936 41.936 40.963 0.973 RESID 64 (L): H 7.889 7.889 7.854 0.035 RESID 65 (D): N 119.200 119.200 118.314 0.886 RESID 65 (D): HA 4.392 4.392 4.342 0.050 RESID 65 (D): CA 57.262 57.262 57.695 -0.433 RESID 65 (D): CB 39.725 39.725 40.878 -1.153 RESID 65 (D): H 7.846 7.846 7.958 -0.112 RESID 66 (N): N 120.252 120.252 118.453 1.799 RESID 66 (N): HA 4.503 4.503 4.439 0.064 RESID 66 (N): CA 56.090 56.090 56.194 -0.104 RESID 66 (N): CB 38.019 38.019 38.709 -0.690 RESID 66 (N): H 7.480 7.480 7.655 -0.175 RESID 67 (W): N 122.830 122.830 121.003 1.827 RESID 67 (W): HA 4.499 4.499 4.543 -0.044 RESID 67 (W): CA 58.287 58.287 59.648 -1.361 RESID 67 (W): CB 28.064 28.064 28.750 -0.686 RESID 67 (W): H 8.730 8.730 8.401 0.329 RESID 68 (R): N 120.279 120.279 119.795 0.484 RESID 68 (R): HA 4.843 4.843 4.220 0.623 RESID 68 (R): CA 58.177 58.177 58.608 -0.431 RESID 68 (R): CB 28.306 28.306 29.902 -1.596 RESID 68 (R): H 7.976 7.976 8.180 -0.204 RESID 69 (E): N 121.656 121.656 120.581 1.075 RESID 69 (E): HA 4.282 4.282 4.192 0.090 RESID 69 (E): CA 59.305 59.305 59.011 0.294 RESID 69 (E): CB 29.982 29.982 29.335 0.647 RESID 69 (E): H 8.676 8.676 8.200 0.476 RESID 70 (L): N 120.066 120.066 117.241 2.825 RESID 70 (L): HA 4.135 4.135 4.283 -0.148 RESID 70 (L): CA 58.001 58.001 58.019 -0.018 RESID 70 (L): CB 42.370 42.370 41.625 0.745 RESID 70 (L): H 7.963 7.963 7.835 0.128 RESID 71 (E): N 118.326 118.326 119.736 -1.410 RESID 71 (E): HA 3.565 3.565 3.865 -0.300 RESID 71 (E): CA 59.318 59.318 58.822 0.496 RESID 71 (E): CB 30.170 30.170 29.036 1.134 RESID 71 (E): H 8.278 8.278 8.193 0.085 RESID 72 (M): N 117.881 117.881 113.868 4.013 RESID 72 (M): HA 4.163 4.163 4.572 -0.409 RESID 72 (M): CA 57.906 57.906 57.308 0.598 RESID 72 (M): CB 32.006 32.006 33.587 -1.581 RESID 72 (M): H 7.966 7.966 7.510 0.456 RESID 73 (K): N 119.844 119.844 118.026 1.818 RESID 73 (K): HA 4.057 4.057 4.400 -0.343 RESID 73 (K): CA 58.117 58.117 56.407 1.710 RESID 73 (K): CB 32.393 32.393 32.590 -0.197 RESID 73 (K): H 7.959 7.959 7.598 0.361 RESID 74 (A): N 120.588 120.588 121.137 -0.549 RESID 74 (A): HA 4.017 4.017 4.281 -0.264 RESID 74 (A): CA 53.110 53.110 52.379 0.731 RESID 74 (A): CB 18.496 18.496 19.279 -0.783 RESID 74 (A): H 7.504 7.504 7.341 0.163 RESID 75 (R): N 111.895 111.895 114.749 -2.854 RESID 75 (R): HA 3.805 3.805 3.960 -0.155 RESID 75 (R): CA 57.373 57.373 56.754 0.619 RESID 75 (R): CB 27.396 27.396 27.774 -0.378 RESID 75 (R): H 7.550 7.550 8.150 -0.600 RESID 76 (K): N 114.585 114.585 118.380 -3.795 RESID 76 (K): HA 4.114 4.114 4.409 -0.295 RESID 76 (K): CA 55.502 55.502 55.431 0.071 RESID 76 (K): CB 32.276 32.276 35.772 -3.495 RESID 76 (K): H 7.810 7.810 8.148 -0.338 RESID 77 (R): N 119.199 119.199 122.785 -3.586 RESID 77 (R): HA 4.048 4.048 4.443 -0.395 RESID 77 (R): CA 55.690 55.690 55.734 -0.044 RESID 77 (R): CB 30.476 30.476 29.650 0.826 RESID 77 (R): H 7.916 7.916 8.347 -0.431 RESID 78 (L): HA 4.163 4.163 4.395 -0.232 RESID 80 (T): N 110.230 110.230 113.358 -3.128 RESID 80 (T): HA 4.526 4.526 4.287 0.239 RESID 80 (T): CA 58.081 58.081 61.873 -3.792 RESID 80 (T): CB 67.980 67.980 69.618 -1.638 RESID 80 (T): H 6.530 6.530 7.838 -1.308 RESID 81 (T): N 114.552 114.552 116.913 -2.361 RESID 81 (T): HA 4.260 4.260 4.352 -0.092 RESID 81 (T): CA 61.767 61.767 63.401 -1.633 RESID 81 (T): CB 68.383 68.383 69.734 -1.351 RESID 81 (T): H 7.674 7.674 8.276 -0.602 RESID 82 (L): N 127.155 127.155 124.995 2.160 RESID 82 (L): HA 3.992 3.992 4.387 -0.395 RESID 82 (L): CA 52.714 52.714 54.076 -1.362 RESID 82 (L): CB 39.378 39.378 41.083 -1.705 RESID 82 (L): H 8.465 8.465 7.630 0.835 RESID 83 (F): N 113.552 113.552 117.087 -3.535 RESID 83 (F): HA 5.922 5.922 5.723 0.199 RESID 83 (F): CA 53.664 53.664 54.122 -0.458 RESID 83 (F): CB 43.049 43.049 41.716 1.333 RESID 83 (F): H 6.370 6.370 7.021 -0.651 RESID 84 (F): N 116.628 116.628 118.641 -2.013 RESID 84 (F): HA 5.275 5.275 4.969 0.306 RESID 84 (F): CA 55.351 55.351 56.411 -1.060 RESID 84 (F): CB 42.823 42.823 44.183 -1.360 RESID 84 (F): H 9.579 9.579 8.768 0.811 RESID 85 (I): N 113.827 113.827 115.228 -1.401 RESID 85 (I): HA 5.142 5.142 5.007 0.135 RESID 85 (I): CA 59.286 59.286 58.992 0.294 RESID 85 (I): CB 41.287 41.287 41.059 0.228 RESID 85 (I): H 9.410 9.410 8.149 1.261 RESID 86 (E): N 124.724 124.724 122.281 2.443 RESID 86 (E): HA 3.625 3.625 3.953 -0.328 RESID 86 (E): CA 60.716 60.716 59.805 0.911 RESID 86 (E): CB 29.010 29.010 29.822 -0.812 RESID 86 (E): H 9.957 9.957 8.548 1.409 RESID 87 (T): N 106.336 106.336 111.200 -4.864 RESID 87 (T): HA 3.695 3.695 4.165 -0.470 RESID 87 (T): CA 63.680 63.680 64.775 -1.095 RESID 87 (T): CB 67.530 67.530 68.383 -0.853 RESID 87 (T): H 7.659 7.659 8.287 -0.628 RESID 88 (D): N 119.814 119.814 119.638 0.176 RESID 88 (D): HA 4.214 4.214 4.976 -0.762 RESID 88 (D): CA 56.498 56.498 54.996 1.502 RESID 88 (D): CB 41.081 41.081 41.936 -0.855 RESID 88 (D): H 7.605 7.605 7.735 -0.130 RESID 89 (I): N 113.246 113.246 118.628 -5.382 RESID 89 (I): HA 3.814 3.814 4.499 -0.685 RESID 89 (I): CA 58.507 58.507 61.711 -3.204 RESID 89 (I): CB 36.800 36.800 39.968 -3.168 RESID 89 (I): H 6.538 6.538 7.620 -1.082 RESID 90 (R): N 119.499 119.499 123.196 -3.697 RESID 90 (R): HA 3.616 3.616 4.241 -0.625 RESID 90 (R): CA 62.065 62.065 61.295 0.770 RESID 90 (R): CB 28.893 28.893 28.589 0.304 RESID 90 (R): H 7.721 7.721 8.611 -0.890 RESID 92 (M): N 113.492 113.492 116.335 -2.843 RESID 92 (M): HA 4.175 4.175 4.526 -0.351 RESID 92 (M): CA 55.799 55.799 55.827 -0.028 RESID 92 (M): CB 33.950 33.950 34.472 -0.522 RESID 92 (M): H 7.549 7.549 7.628 -0.079 RESID 93 (L): N 117.943 117.943 119.791 -1.848 RESID 93 (L): HA 4.434 4.434 4.164 0.270 RESID 93 (L): CA 52.855 52.855 56.086 -3.231 RESID 93 (L): CB 42.859 42.859 42.297 0.562 RESID 93 (L): H 7.297 7.297 7.420 -0.123 RESID 94 (Q): N 121.536 121.536 116.386 5.150 RESID 94 (Q): HA 4.168 4.168 4.442 -0.274 RESID 94 (Q): CA 56.091 56.091 55.167 0.923 RESID 94 (Q): CB 29.163 29.163 31.590 -2.427 RESID 94 (Q): H 8.675 8.675 8.162 0.513 RESID 95 (D): N 123.380 123.380 125.694 -2.314 RESID 95 (D): HA 3.884 3.884 4.380 -0.496 RESID 95 (D): CA 58.493 58.493 56.695 1.798 RESID 95 (D): CB 40.180 40.180 41.005 -0.825 RESID 95 (D): H 8.804 8.804 8.899 -0.095 RESID 96 (R): N 115.337 115.337 115.198 0.139 RESID 96 (R): HA 4.089 4.089 4.354 -0.265 RESID 96 (R): CA 57.807 57.807 56.173 1.634 RESID 96 (R): CB 29.431 29.431 29.985 -0.554 RESID 96 (R): H 8.652 8.652 7.834 0.818 RESID 97 (L): N 118.485 118.485 119.923 -1.438 RESID 97 (L): HA 4.390 4.390 4.127 0.263 RESID 97 (L): CA 54.411 54.411 55.640 -1.229 RESID 97 (L): CB 44.094 44.094 42.220 1.874 RESID 97 (L): H 7.776 7.776 7.612 0.164 RESID 98 (R): N 119.863 119.863 112.073 7.790 RESID 98 (R): HA 3.909 3.909 4.142 -0.233 RESID 98 (R): CA 62.291 62.291 55.652 6.639 RESID 98 (R): CB 27.825 27.825 27.715 0.110 RESID 98 (R): H 7.553 7.553 7.617 -0.064 RESID 100 (S): N 111.387 111.387 117.896 -6.509 RESID 100 (S): HA 4.360 4.360 4.530 -0.170 RESID 100 (S): CA 59.923 59.923 59.723 0.200 RESID 100 (S): CB 63.304 63.304 63.451 -0.147 RESID 100 (S): H 7.616 7.616 8.498 -0.882 RESID 101 (F): N 123.367 123.367 123.162 0.205 RESID 101 (F): HA 3.706 3.706 4.019 -0.313 RESID 101 (F): CA 62.716 62.716 61.272 1.444 RESID 101 (F): CB 38.645 38.645 38.733 -0.088 RESID 101 (F): H 7.722 7.722 8.270 -0.548 RESID 102 (A): N 117.466 117.466 118.446 -0.980 RESID 102 (A): HA 3.876 3.876 4.100 -0.224 RESID 102 (A): CA 54.538 54.538 54.666 -0.129 RESID 102 (A): CB 18.130 18.130 18.179 -0.049 RESID 102 (A): H 8.525 8.525 8.806 -0.281 RESID 103 (K): N 115.077 115.077 115.613 -0.536 RESID 103 (K): HA 4.065 4.065 4.303 -0.237 RESID 103 (K): CA 56.736 56.736 57.191 -0.455 RESID 103 (K): CB 32.047 32.047 32.899 -0.852 RESID 103 (K): H 7.000 7.000 7.996 -0.996 RESID 104 (A): N 119.948 119.948 121.977 -2.029 RESID 104 (A): HA 3.808 3.808 4.367 -0.559 RESID 104 (A): CA 53.999 53.999 53.300 0.699 RESID 104 (A): CB 17.915 17.915 18.736 -0.821 RESID 104 (A): H 7.955 7.955 7.638 0.317 RESID 105 (I): N 116.011 116.011 120.467 -4.456 RESID 105 (I): HA 3.449 3.449 3.908 -0.459 RESID 105 (I): CA 64.199 64.199 65.162 -0.963 RESID 105 (I): CB 32.997 32.997 35.224 -2.227 RESID 105 (I): H 7.030 7.030 8.438 -1.408 RESID 106 (P): HA 4.033 4.033 4.442 -0.409 RESID 106 (P): CA 65.922 65.922 65.763 0.159 RESID 106 (P): CB 30.963 30.963 30.954 0.008 RESID 107 (C): N 115.533 115.533 115.175 0.358 RESID 107 (C): HA 3.874 3.874 4.409 -0.535 RESID 107 (C): CA 61.937 61.937 61.670 0.267 RESID 107 (C): CB 26.904 26.904 26.922 -0.018 RESID 107 (C): H 6.558 6.558 8.012 -1.454 RESID 108 (L): HA 3.853 3.853 4.382 -0.529 RESID 109 (R): N 120.576 120.576 117.956 2.620 RESID 109 (R): HA 4.392 4.392 4.397 -0.005 RESID 109 (R): CA 58.461 58.461 58.351 0.110 RESID 109 (R): CB 30.267 30.267 29.709 0.558 RESID 109 (R): H 8.507 8.507 7.767 0.740 RESID 110 (H): N 122.218 122.218 121.058 1.160 RESID 110 (H): HA 4.086 4.086 4.311 -0.225 RESID 110 (H): CA 60.758 60.758 59.245 1.513 RESID 110 (H): CB 30.895 30.895 29.715 1.180 RESID 110 (H): H 7.998 7.998 8.254 -0.256 RESID 111 (I): N 105.612 105.612 110.979 -5.367 RESID 111 (I): HA 4.330 4.330 4.112 0.218 RESID 111 (I): CA 60.593 60.593 60.643 -0.050 RESID 111 (I): CB 36.950 36.950 38.396 -1.446 RESID 111 (I): H 6.904 6.904 7.212 -0.308 RESID 112 (R): N 114.782 114.782 117.228 -2.446 RESID 112 (R): HA 3.901 3.901 4.099 -0.198 RESID 112 (R): CA 57.315 57.315 57.233 0.082 RESID 112 (R): CB 26.240 26.240 26.989 -0.749 RESID 112 (R): H 7.660 7.660 8.010 -0.350 RESID 113 (R): N 114.996 114.996 115.652 -0.656 RESID 113 (R): HA 4.250 4.250 4.543 -0.293 RESID 113 (R): CA 55.654 55.654 56.651 -0.997 RESID 113 (R): CB 33.122 33.122 33.988 -0.866 RESID 113 (R): H 8.149 8.149 7.767 0.382 RESID 114 (I): N 112.019 112.019 112.476 -0.457 RESID 114 (I): HA 4.874 4.874 5.109 -0.235 RESID 114 (I): CA 56.602 56.602 59.459 -2.857 RESID 114 (I): CB 42.400 42.400 41.750 0.650 RESID 114 (I): H 6.810 6.810 7.349 -0.539 RESID 115 (R): N 122.894 122.894 119.733 3.161 RESID 115 (R): HA 4.357 4.357 4.667 -0.310 RESID 115 (R): CA 54.112 54.112 53.551 0.561 RESID 115 (R): CB 33.058 33.058 34.672 -1.614 RESID 115 (R): H 8.822 8.822 8.522 0.300 RESID 116 (E): N 118.962 118.962 118.855 0.107 RESID 116 (E): HA 5.315 5.315 4.899 0.416 RESID 116 (E): CA 53.102 53.102 54.533 -1.431 RESID 116 (E): CB 34.934 34.934 31.381 3.553 RESID 116 (E): H 8.329 8.329 8.444 -0.115 RESID 117 (E): N 124.627 124.627 125.217 -0.590 RESID 117 (E): HA 4.531 4.531 4.608 -0.077 RESID 117 (E): CA 55.112 55.112 55.079 0.033 RESID 117 (E): CB 33.333 33.333 32.133 1.200 RESID 117 (E): H 9.028 9.028 8.742 0.286 RESID 118 (R): N 127.916 127.916 128.248 -0.332 RESID 118 (R): HA 4.612 4.612 4.258 0.354 RESID 118 (R): CA 55.793 55.793 55.593 0.200 RESID 118 (R): CB 30.141 30.141 29.201 0.940 RESID 118 (R): H 8.952 8.952 8.665 0.287 RESID 119 (C): N 126.785 126.785 127.235 -0.450 RESID 119 (C): HA 4.658 4.658 4.656 0.002 RESID 119 (C): CA 56.448 56.448 56.474 -0.026 RESID 119 (C): CB 28.192 28.192 26.268 1.924 RESID 119 (C): H 8.831 8.831 8.094 0.737 RESID 120 (G): N 117.456 117.456 114.151 3.305 RESID 120 (G): CA 44.512 44.512 45.614 -1.102 RESID 120 (G): H 8.873 8.873 8.002 0.871 RESID 122 (L): N 121.777 121.777 119.054 2.723 RESID 122 (L): HA 4.438 4.438 4.573 -0.135 RESID 122 (L): CA 53.609 53.609 53.710 -0.101 RESID 122 (L): CB 44.979 44.979 44.600 0.379 RESID 122 (L): H 7.270 7.270 7.374 -0.104 RESID 123 (T): N 118.668 118.668 113.416 5.252 RESID 123 (T): HA 4.407 4.407 4.767 -0.360 RESID 123 (T): CA 61.769 61.769 61.649 0.120 RESID 123 (T): CB 69.263 69.263 71.080 -1.817 RESID 123 (T): H 7.649 7.649 7.969 -0.320 RESID 124 (F): N 125.265 125.265 123.396 1.869 RESID 124 (F): HA 4.271 4.271 5.439 -1.168 RESID 124 (F): CA 56.587 56.587 55.468 1.119 RESID 124 (F): CB 42.028 42.028 42.485 -0.457 RESID 124 (F): H 8.553 8.553 8.721 -0.168 RESID 125 (Y): N 118.544 118.544 115.529 3.015 RESID 125 (Y): HA 5.286 5.286 5.034 0.252 RESID 125 (Y): CA 55.750 55.750 56.922 -1.172 RESID 125 (Y): CB 40.118 40.118 41.536 -1.419 RESID 125 (Y): H 8.616 8.616 9.183 -0.567 RESID 126 (Y): N 115.848 115.848 118.388 -2.540 RESID 126 (Y): HA 5.260 5.260 5.542 -0.282 RESID 126 (Y): CA 53.928 53.928 53.241 0.687 RESID 126 (Y): CB 37.942 37.942 39.753 -1.811 RESID 126 (Y): H 8.357 8.357 8.047 0.310 RESID 127 (P): HA 4.622 4.622 4.618 0.004 RESID 127 (P): CA 62.929 62.929 62.760 0.169 RESID 128 (G): N 108.039 108.039 112.795 -4.756 RESID 128 (G): CA 44.707 44.707 45.840 -1.133 RESID 128 (G): H 7.730 7.730 8.129 -0.399 RESID 129 (S): N 114.228 114.228 120.363 -6.135 RESID 129 (S): HA 4.438 4.438 4.751 -0.313 RESID 129 (S): CA 57.566 57.566 56.730 0.836 RESID 129 (S): CB 63.772 63.772 66.300 -2.528 RESID 129 (S): H 8.102 8.102 8.707 -0.605 N HA C CA CB H RESID 4 (I): 3.223 -0.414 ----- 1.637 -1.709 0.442 RESID 5 (R): 1.542 0.342 ----- -2.809 -0.331 -0.379 RESID 6 (I): 8.343 -0.673 ----- 2.556 -1.799 0.497 RESID 7 (V): 4.134 -0.476 ----- 0.461 -1.103 1.229 RESID 9 (Q): 2.175 -0.415 ----- 0.134 0.810 -0.094 RESID 10 (I): 7.276 -0.529 ----- 0.437 -1.937 1.731 RESID 11 (T): ----- 0.052 ----- 0.293 1.264 ----- RESID 12 (D): 0.686 -0.245 ----- 0.141 0.170 0.134 RESID 13 (E): -0.352 -0.373 ----- 1.002 -0.386 -0.191 RESID 14 (E): 0.841 -0.454 ----- 1.308 0.973 -0.206 RESID 15 (F): 1.031 -0.509 ----- -0.227 0.264 -0.157 RESID 16 (K): -1.426 -0.074 ----- -0.035 1.212 -0.141 RESID 17 (T): -2.930 0.030 ----- -1.359 0.910 0.085 RESID 18 (I): -0.553 -0.792 ----- 1.081 -0.945 -0.252 RESID 20 (K): 2.552 -0.293 ----- 0.360 -0.226 -0.246 RESID 21 (Y): -2.337 0.011 ----- -1.404 -1.484 -0.443 RESID 22 (Q): 2.991 -0.440 ----- 0.099 -0.455 -1.224 RESID 23 (L): 1.085 -0.250 ----- 0.004 1.108 -0.397 RESID 24 (G): -3.674 ----- ----- 0.350 ----- -0.751 RESID 25 (R): 2.510 -0.266 ----- 0.296 -0.975 0.758 RESID 26 (L): 1.084 -0.334 ----- 1.514 -1.437 0.623 RESID 27 (T): 2.531 0.097 ----- -1.748 ----- -0.739 RESID 28 (L): 2.139 -0.327 ----- -1.105 -1.984 0.257 RESID 29 (E): -1.944 -0.076 ----- 0.360 -0.360 -0.291 RESID 30 (M): 1.518 -0.335 ----- 0.001 -0.679 0.187 RESID 31 (M): -0.520 -0.174 ----- -0.222 -0.071 0.130 RESID 32 (N): -2.476 0.603 ----- -2.833 -1.820 0.153 RESID 33 (E): 6.032 0.037 ----- 0.752 -0.156 0.019 RESID 34 (I): -1.734 -0.148 ----- 0.510 0.168 0.115 RESID 35 (V): 0.988 -0.141 ----- 0.188 0.399 0.283 RESID 36 (S): -0.905 0.033 ----- 0.178 -0.642 0.546 RESID 37 (K): -2.503 0.173 ----- -1.479 -1.703 -0.934 RESID 38 (M): 0.355 -0.625 ----- -0.079 -0.499 -0.178 RESID 39 (D): -0.352 -0.227 ----- 1.729 2.641 0.786 RESID 40 (D): -3.056 -0.158 ----- -0.067 0.163 0.736 RESID 41 (F): 0.408 -0.137 ----- 2.379 0.928 0.514 RESID 42 (L): -1.855 -0.287 ----- 0.005 0.485 -0.087 RESID 43 (M): 2.210 -0.250 ----- 0.254 -1.319 0.940 RESID 44 (K): 3.543 -0.225 ----- 0.373 -0.182 -0.380 RESID 46 (S): -0.484 -0.532 ----- 0.223 -0.311 0.459 RESID 47 (K): -0.296 -0.310 ----- 0.547 0.123 0.115 RESID 48 (I): 1.694 -0.499 ----- 2.152 -0.746 0.342 RESID 49 (L): -1.058 -0.153 ----- 0.507 -0.125 0.905 RESID 50 (G): -0.908 ----- ----- -0.133 ----- -0.092 RESID 51 (K): -0.074 -0.409 ----- 2.802 0.161 -0.321 RESID 52 (T): -5.739 0.063 ----- -1.801 0.462 0.006 RESID 53 (N): -3.288 -0.109 ----- 1.226 0.190 0.029 RESID 54 (K): -1.228 -0.039 ----- -0.506 0.522 -0.273 RESID 55 (Q): -0.015 -0.158 ----- 0.049 0.704 -0.025 RESID 56 (L): -2.612 0.244 ----- -0.492 0.564 -0.760 RESID 57 (T): 0.609 -0.163 ----- -0.164 -0.055 1.419 RESID 58 (R): 0.615 -0.059 ----- -0.039 -0.793 0.034 RESID 59 (S): 0.048 0.087 ----- -0.072 -0.736 0.275 RESID 60 (D): 2.099 -0.401 ----- -0.080 0.946 -0.632 RESID 61 (R): -2.154 -0.399 ----- 0.641 -0.736 0.231 RESID 62 (E): -1.416 -0.084 ----- -0.521 -0.293 -0.903 RESID 63 (V): -1.127 0.347 ----- -0.286 -0.030 -0.081 RESID 64 (L): 0.075 -0.344 ----- -0.683 0.973 0.035 RESID 65 (D): 0.886 0.050 ----- -0.433 -1.153 -0.112 RESID 66 (N): 1.799 0.064 ----- -0.104 -0.690 -0.175 RESID 67 (W): 1.827 -0.044 ----- -1.361 -0.686 0.329 RESID 68 (R): 0.484 0.623 ----- -0.431 -1.596 -0.204 RESID 69 (E): 1.075 0.090 ----- 0.294 0.647 0.476 RESID 70 (L): 2.825 -0.148 ----- -0.018 0.745 0.128 RESID 71 (E): -1.410 -0.300 ----- 0.496 1.134 0.085 RESID 72 (M): 4.013 -0.409 ----- 0.598 -1.581 0.456 RESID 73 (K): 1.818 -0.343 ----- 1.710 -0.197 0.361 RESID 74 (A): -0.549 -0.264 ----- 0.731 -0.783 0.163 RESID 75 (R): -2.854 -0.155 ----- 0.619 -0.378 -0.600 RESID 76 (K): -3.795 -0.295 ----- 0.071 -3.495 -0.338 RESID 77 (R): -3.586 -0.395 ----- -0.044 0.826 -0.431 RESID 78 (L): ----- -0.232 ----- ----- ----- ----- RESID 80 (T): -3.128 0.239 ----- -3.792 -1.638 -1.308 RESID 81 (T): -2.361 -0.092 ----- -1.633 -1.351 -0.602 RESID 82 (L): 2.160 -0.395 ----- -1.362 -1.705 0.835 RESID 83 (F): -3.535 0.199 ----- -0.458 1.333 -0.651 RESID 84 (F): -2.013 0.306 ----- -1.060 -1.360 0.811 RESID 85 (I): -1.401 0.135 ----- 0.294 0.228 1.261 RESID 86 (E): 2.443 -0.328 ----- 0.911 -0.812 1.409 RESID 87 (T): -4.864 -0.470 ----- -1.095 -0.853 -0.628 RESID 88 (D): 0.176 -0.762 ----- 1.502 -0.855 -0.130 RESID 89 (I): -5.382 -0.685 ----- -3.204 -3.168 -1.082 RESID 90 (R): -3.697 -0.625 ----- 0.770 0.304 -0.890 RESID 92 (M): -2.843 -0.351 ----- -0.028 -0.522 -0.079 RESID 93 (L): -1.848 0.270 ----- -3.231 0.562 -0.123 RESID 94 (Q): 5.150 -0.274 ----- 0.923 -2.427 0.513 RESID 95 (D): -2.314 -0.496 ----- 1.798 -0.825 -0.095 RESID 96 (R): 0.139 -0.265 ----- 1.634 -0.554 0.818 RESID 97 (L): -1.438 0.263 ----- -1.229 1.874 0.164 RESID 98 (R): 7.790 -0.233 ----- 6.639 0.110 -0.064 RESID 100 (S): -6.509 -0.170 ----- 0.200 -0.147 -0.882 RESID 101 (F): 0.205 -0.313 ----- 1.444 -0.088 -0.548 RESID 102 (A): -0.980 -0.224 ----- -0.129 -0.049 -0.281 RESID 103 (K): -0.536 -0.237 ----- -0.455 -0.852 -0.996 RESID 104 (A): -2.029 -0.559 ----- 0.699 -0.821 0.317 RESID 105 (I): -4.456 -0.459 ----- -0.963 -2.227 -1.408 RESID 106 (P): ----- -0.409 ----- 0.159 0.008 ----- RESID 107 (C): 0.358 -0.535 ----- 0.267 -0.018 -1.454 RESID 108 (L): ----- -0.529 ----- ----- ----- ----- RESID 109 (R): 2.620 -0.005 ----- 0.110 0.558 0.740 RESID 110 (H): 1.160 -0.225 ----- 1.513 1.180 -0.256 RESID 111 (I): -5.367 0.218 ----- -0.050 -1.446 -0.308 RESID 112 (R): -2.446 -0.198 ----- 0.082 -0.749 -0.350 RESID 113 (R): -0.656 -0.293 ----- -0.997 -0.866 0.382 RESID 114 (I): -0.457 -0.235 ----- -2.857 0.650 -0.539 RESID 115 (R): 3.161 -0.310 ----- 0.561 -1.614 0.300 RESID 116 (E): 0.107 0.416 ----- -1.431 3.553 -0.115 RESID 117 (E): -0.590 -0.077 ----- 0.033 1.200 0.286 RESID 118 (R): -0.332 0.354 ----- 0.200 0.940 0.287 RESID 119 (C): -0.450 0.002 ----- -0.026 1.924 0.737 RESID 120 (G): 3.305 ----- ----- -1.102 ----- 0.871 RESID 122 (L): 2.723 -0.135 ----- -0.101 0.379 -0.104 RESID 123 (T): 5.252 -0.360 ----- 0.120 -1.817 -0.320 RESID 124 (F): 1.869 -1.168 ----- 1.119 -0.457 -0.168 RESID 125 (Y): 3.015 0.252 ----- -1.172 -1.419 -0.567 RESID 126 (Y): -2.540 -0.282 ----- 0.687 -1.811 0.310 RESID 127 (P): ----- 0.004 ----- 0.169 ----- ----- RESID 128 (G): -4.756 ----- ----- -1.133 ----- -0.399 RESID 129 (S): -6.135 -0.313 ----- 0.836 -2.528 -0.605 DATA CS_STAT_INFO N RMS: 2.836 ppm Count: 115 Average Difference: 0.091 +/- 2.847 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 124 Average Difference: 0.175 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 118 Average Difference: -0.051 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 112 Average Difference: 0.308 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 115 Average Difference: 0.009 +/- 0.600 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 120.162 0.601 RESID 3 (D): HA 4.487 4.487 4.820 -0.333 RESID 3 (D): CA 54.131 54.131 53.930 0.201 RESID 3 (D): CB 40.887 40.887 39.722 1.165 RESID 3 (D): H 8.327 8.327 8.527 -0.200 RESID 4 (I): N 121.147 121.147 120.344 0.803 RESID 4 (I): HA 4.045 4.045 4.526 -0.481 RESID 4 (I): CA 60.723 60.723 59.187 1.536 RESID 4 (I): CB 38.460 38.460 39.788 -1.328 RESID 4 (I): H 7.971 7.971 7.769 0.202 RESID 5 (R): N 123.685 123.685 122.070 1.615 RESID 5 (R): HA 4.471 4.471 4.139 0.332 RESID 5 (R): CA 54.419 54.419 57.079 -2.660 RESID 5 (R): CB 30.142 30.142 30.255 -0.113 RESID 5 (R): H 8.067 8.067 8.439 -0.372 RESID 6 (I): N 124.881 124.881 121.188 3.693 RESID 6 (I): HA 3.783 3.783 4.181 -0.398 RESID 6 (I): CA 63.441 63.441 61.680 1.761 RESID 6 (I): CB 38.184 38.184 39.086 -0.902 RESID 6 (I): H 9.083 9.083 9.028 0.055 RESID 7 (V): N 120.527 120.527 114.773 5.754 RESID 7 (V): HA 4.091 4.091 4.548 -0.457 RESID 7 (V): CA 58.665 58.665 57.747 0.918 RESID 7 (V): CB 31.692 31.692 33.357 -1.665 RESID 7 (V): H 9.067 9.067 8.025 1.042 RESID 9 (Q): N 120.479 120.479 117.396 3.083 RESID 9 (Q): HA 3.860 3.860 4.478 -0.618 RESID 9 (Q): CA 55.899 55.899 54.586 1.313 RESID 9 (Q): CB 29.822 29.822 30.036 -0.214 RESID 9 (Q): H 8.305 8.305 8.282 0.023 RESID 10 (I): N 125.746 125.746 117.551 8.195 RESID 10 (I): HA 4.050 4.050 4.558 -0.508 RESID 10 (I): CA 60.287 60.287 60.016 0.271 RESID 10 (I): CB 37.150 37.150 39.077 -1.927 RESID 10 (I): H 10.040 10.040 8.248 1.792 RESID 11 (T): HA 4.459 4.459 4.613 -0.154 RESID 11 (T): CA 60.124 60.124 60.069 0.055 RESID 11 (T): CB 71.036 71.036 69.959 1.077 RESID 12 (D): N 121.634 121.634 120.403 1.231 RESID 12 (D): HA 4.233 4.233 4.488 -0.255 RESID 12 (D): CA 57.791 57.791 57.424 0.367 RESID 12 (D): CB 40.845 40.845 40.617 0.228 RESID 12 (D): H 8.892 8.892 8.768 0.124 RESID 13 (E): N 117.207 117.207 117.071 0.136 RESID 13 (E): HA 3.849 3.849 4.221 -0.372 RESID 13 (E): CA 59.683 59.683 58.486 1.197 RESID 13 (E): CB 29.155 29.155 29.548 -0.393 RESID 13 (E): H 8.421 8.421 8.574 -0.153 RESID 14 (E): N 118.579 118.579 118.333 0.246 RESID 14 (E): HA 3.977 3.977 4.319 -0.342 RESID 14 (E): CA 58.493 58.493 57.484 1.008 RESID 14 (E): CB 31.415 31.415 30.095 1.320 RESID 14 (E): H 7.647 7.647 7.847 -0.200 RESID 15 (F): N 122.867 122.867 122.085 0.782 RESID 15 (F): HA 3.845 3.845 4.361 -0.516 RESID 15 (F): CA 61.006 61.006 61.053 -0.047 RESID 15 (F): CB 39.857 39.857 39.536 0.321 RESID 15 (F): H 8.823 8.823 8.951 -0.128 RESID 16 (K): N 115.192 115.192 116.179 -0.987 RESID 16 (K): HA 3.963 3.963 3.960 0.003 RESID 16 (K): CA 58.086 58.086 57.905 0.181 RESID 16 (K): CB 32.608 32.608 31.257 1.351 RESID 16 (K): H 7.742 7.742 7.778 -0.036 RESID 17 (T): N 108.709 108.709 111.760 -3.051 RESID 17 (T): HA 4.269 4.269 4.186 0.083 RESID 17 (T): CA 61.767 61.767 63.245 -1.478 RESID 17 (T): CB 69.956 69.956 69.158 0.798 RESID 17 (T): H 7.518 7.518 7.335 0.183 RESID 18 (I): N 124.707 124.707 124.151 0.556 RESID 18 (I): HA 3.612 3.612 4.456 -0.844 RESID 18 (I): CA 59.401 59.401 58.182 1.219 RESID 18 (I): CB 38.283 38.283 39.450 -1.167 RESID 18 (I): H 7.063 7.063 7.288 -0.225 RESID 20 (K): N 124.646 124.646 120.958 3.688 RESID 20 (K): HA 3.709 3.709 4.024 -0.315 RESID 20 (K): CA 59.180 59.180 58.982 0.198 RESID 20 (K): CB 31.439 31.439 31.435 0.004 RESID 20 (K): H 8.639 8.639 8.939 -0.300 RESID 21 (Y): N 115.093 115.093 118.806 -3.713 RESID 21 (Y): HA 4.314 4.314 4.299 0.015 RESID 21 (Y): CA 58.914 58.914 60.357 -1.443 RESID 21 (Y): CB 36.177 36.177 37.712 -1.535 RESID 21 (Y): H 7.897 7.897 8.355 -0.458 RESID 22 (Q): N 119.745 119.745 116.694 3.051 RESID 22 (Q): HA 3.926 3.926 4.292 -0.366 RESID 22 (Q): CA 56.606 56.606 56.896 -0.290 RESID 22 (Q): CB 29.465 29.465 29.958 -0.493 RESID 22 (Q): H 6.759 6.759 7.916 -1.157 RESID 23 (L): N 118.619 118.619 118.406 0.213 RESID 23 (L): HA 3.852 3.852 4.032 -0.180 RESID 23 (L): CA 56.569 56.569 56.927 -0.358 RESID 23 (L): CB 43.590 43.590 42.307 1.283 RESID 23 (L): H 7.115 7.115 7.711 -0.596 RESID 24 (G): N 103.606 103.606 107.360 -3.754 RESID 24 (G): CA 46.923 46.923 46.680 0.243 RESID 24 (G): H 7.541 7.541 8.152 -0.611 RESID 25 (R): N 126.033 126.033 124.347 1.686 RESID 25 (R): HA 4.280 4.280 4.693 -0.413 RESID 25 (R): CA 55.373 55.373 54.790 0.583 RESID 25 (R): CB 29.946 29.946 31.236 -1.290 RESID 25 (R): H 8.850 8.850 8.124 0.726 RESID 26 (L): N 121.287 121.287 119.959 1.328 RESID 26 (L): HA 4.258 4.258 4.391 -0.133 RESID 26 (L): CA 56.596 56.596 55.381 1.215 RESID 26 (L): CB 42.745 42.745 43.395 -0.650 RESID 26 (L): H 8.017 8.017 7.468 0.549 RESID 27 (T): N 110.943 110.943 113.176 -2.233 RESID 27 (T): HA 4.626 4.626 4.603 0.023 RESID 27 (T): CA 58.272 58.272 60.712 -2.440 RESID 27 (T): H 7.129 7.129 7.952 -0.823 RESID 28 (L): N 124.601 124.601 125.165 -0.564 RESID 28 (L): HA 3.227 3.227 3.661 -0.434 RESID 28 (L): CA 57.834 57.834 59.294 -1.460 RESID 28 (L): CB 39.912 39.912 41.906 -1.994 RESID 28 (L): H 8.404 8.404 8.313 0.091 RESID 29 (E): N 117.021 117.021 118.499 -1.478 RESID 29 (E): HA 3.886 3.886 3.969 -0.083 RESID 29 (E): CA 59.967 59.967 59.533 0.434 RESID 29 (E): CB 28.813 28.813 29.198 -0.385 RESID 29 (E): H 8.361 8.361 8.732 -0.371 RESID 30 (M): N 119.159 119.159 117.855 1.304 RESID 30 (M): HA 3.999 3.999 4.336 -0.337 RESID 30 (M): CA 58.946 58.946 58.843 0.103 RESID 30 (M): CB 31.941 31.941 32.783 -0.843 RESID 30 (M): H 7.541 7.541 7.615 -0.074 RESID 31 (M): N 117.316 117.316 117.514 -0.198 RESID 31 (M): HA 3.833 3.833 4.015 -0.182 RESID 31 (M): CA 58.966 58.966 58.879 0.087 RESID 31 (M): CB 32.253 32.253 32.159 0.094 RESID 31 (M): H 8.310 8.310 8.160 0.150 RESID 32 (N): N 116.639 116.639 119.165 -2.526 RESID 32 (N): HA 4.958 4.958 4.383 0.575 RESID 32 (N): CA 54.275 54.275 57.037 -2.762 RESID 32 (N): CB 36.915 36.915 38.652 -1.737 RESID 32 (N): H 8.728 8.728 8.585 0.143 RESID 33 (E): N 125.338 125.338 119.012 6.326 RESID 33 (E): HA 4.186 4.186 4.149 0.037 RESID 33 (E): CA 59.511 59.511 58.600 0.911 RESID 33 (E): CB 29.228 29.228 29.499 -0.271 RESID 33 (E): H 7.918 7.918 7.938 -0.020 RESID 34 (I): N 119.962 119.962 121.655 -1.693 RESID 34 (I): HA 3.471 3.471 3.674 -0.203 RESID 34 (I): CA 65.794 65.794 64.968 0.826 RESID 34 (I): CB 37.922 37.922 37.884 0.038 RESID 34 (I): H 7.576 7.576 7.424 0.152 RESID 35 (V): N 119.021 119.021 118.601 0.420 RESID 35 (V): HA 3.575 3.575 3.748 -0.173 RESID 35 (V): CA 66.145 66.145 65.417 0.728 RESID 35 (V): CB 31.499 31.499 30.533 0.966 RESID 35 (V): H 8.657 8.657 8.379 0.278 RESID 36 (S): N 114.977 114.977 116.736 -1.759 RESID 36 (S): HA 4.171 4.171 4.148 0.023 RESID 36 (S): CA 61.604 61.604 62.239 -0.635 RESID 36 (S): CB 62.415 62.415 62.943 -0.528 RESID 36 (S): H 8.175 8.175 7.886 0.289 RESID 37 (K): N 119.000 119.000 121.637 -2.637 RESID 37 (K): HA 4.177 4.177 4.065 0.112 RESID 37 (K): CA 57.155 57.155 58.509 -1.354 RESID 37 (K): CB 30.380 30.380 32.026 -1.646 RESID 37 (K): H 7.283 7.283 7.736 -0.453 RESID 38 (M): N 119.061 119.061 118.415 0.646 RESID 38 (M): HA 3.430 3.430 3.822 -0.392 RESID 38 (M): CA 59.676 59.676 59.315 0.361 RESID 38 (M): CB 31.961 31.961 32.534 -0.573 RESID 38 (M): H 7.740 7.740 7.800 -0.060 RESID 39 (D): N 118.445 118.445 119.169 -0.724 RESID 39 (D): HA 4.090 4.090 4.452 -0.362 RESID 39 (D): CA 58.773 58.773 57.308 1.465 RESID 39 (D): CB 43.142 43.142 40.599 2.543 RESID 39 (D): H 8.603 8.603 7.991 0.612 RESID 40 (D): N 117.427 117.427 120.730 -3.303 RESID 40 (D): HA 4.189 4.189 4.343 -0.154 RESID 40 (D): CA 57.327 57.327 57.567 -0.240 RESID 40 (D): CB 41.041 41.041 40.914 0.127 RESID 40 (D): H 8.397 8.397 7.616 0.781 RESID 41 (F): N 119.507 119.507 121.281 -1.774 RESID 41 (F): HA 3.971 3.971 4.117 -0.146 RESID 41 (F): CA 62.162 62.162 59.852 2.311 RESID 41 (F): CB 39.498 39.498 38.837 0.660 RESID 41 (F): H 8.248 8.248 7.993 0.255 RESID 42 (L): N 118.072 118.072 120.337 -2.265 RESID 42 (L): HA 3.725 3.725 3.882 -0.157 RESID 42 (L): CA 57.168 57.168 57.612 -0.444 RESID 42 (L): CB 41.649 41.649 41.205 0.444 RESID 42 (L): H 8.203 8.203 8.159 0.044 RESID 43 (M): N 121.878 121.878 118.830 3.048 RESID 43 (M): HA 4.063 4.063 4.097 -0.034 RESID 43 (M): CA 57.664 57.664 59.061 -1.397 RESID 43 (M): CB 30.833 30.833 32.567 -1.734 RESID 43 (M): H 9.073 9.073 8.176 0.897 RESID 44 (K): N 122.276 122.276 119.261 3.015 RESID 44 (K): HA 3.865 3.865 3.972 -0.107 RESID 44 (K): CA 59.484 59.484 59.212 0.272 RESID 44 (K): CB 31.525 31.525 32.078 -0.553 RESID 44 (K): H 7.678 7.678 7.664 0.014 RESID 46 (S): N 113.504 113.504 113.507 -0.003 RESID 46 (S): HA 3.744 3.744 4.223 -0.479 RESID 46 (S): CA 61.358 61.358 60.846 0.512 RESID 46 (S): CB 62.674 62.674 62.912 -0.238 RESID 46 (S): H 8.467 8.467 7.930 0.537 RESID 47 (K): N 120.235 120.235 120.737 -0.502 RESID 47 (K): HA 3.955 3.955 4.330 -0.375 RESID 47 (K): CA 58.814 58.814 58.222 0.592 RESID 47 (K): CB 32.013 32.013 31.715 0.298 RESID 47 (K): H 7.659 7.659 7.388 0.271 RESID 48 (I): N 120.699 120.699 118.743 1.956 RESID 48 (I): HA 3.465 3.465 3.855 -0.390 RESID 48 (I): CA 66.092 66.092 63.675 2.417 RESID 48 (I): CB 37.947 37.947 38.432 -0.485 RESID 48 (I): H 7.803 7.803 7.231 0.572 RESID 49 (L): N 118.686 118.686 118.411 0.275 RESID 49 (L): HA 4.065 4.065 4.111 -0.046 RESID 49 (L): CA 57.114 57.114 56.793 0.321 RESID 49 (L): CB 41.593 41.593 41.667 -0.074 RESID 49 (L): H 8.671 8.671 7.655 1.016 RESID 50 (G): N 103.264 103.264 105.002 -1.738 RESID 50 (G): CA 44.546 44.546 45.020 -0.474 RESID 50 (G): H 7.422 7.422 7.961 -0.539 RESID 51 (K): N 121.616 121.616 120.883 0.733 RESID 51 (K): HA 4.270 4.270 4.340 -0.070 RESID 51 (K): CA 57.328 57.328 56.629 0.699 RESID 51 (K): CB 34.176 34.176 32.472 1.704 RESID 51 (K): H 7.227 7.227 7.484 -0.257 RESID 52 (T): N 112.472 112.472 109.768 2.704 RESID 52 (T): HA 4.363 4.363 4.550 -0.187 RESID 52 (T): CA 60.280 60.280 59.933 0.347 RESID 52 (T): CB 69.989 69.989 71.650 -1.661 RESID 52 (T): H 8.298 8.298 7.670 0.628 RESID 53 (N): N 118.660 118.660 117.685 0.975 RESID 53 (N): HA 4.263 4.263 4.533 -0.270 RESID 53 (N): CA 56.566 56.566 55.726 0.840 RESID 53 (N): CB 38.190 38.190 38.243 -0.053 RESID 53 (N): H 8.739 8.739 8.719 0.020 RESID 54 (K): N 116.241 116.241 117.827 -1.586 RESID 54 (K): HA 4.084 4.084 4.159 -0.075 RESID 54 (K): CA 57.551 57.551 57.784 -0.233 RESID 54 (K): CB 32.378 32.378 32.557 -0.179 RESID 54 (K): H 7.949 7.949 7.864 0.085 RESID 55 (Q): N 116.389 116.389 117.058 -0.669 RESID 55 (Q): HA 4.183 4.183 4.327 -0.144 RESID 55 (Q): CA 55.621 55.621 55.828 -0.207 RESID 55 (Q): CB 30.523 30.523 29.973 0.550 RESID 55 (Q): H 7.492 7.492 7.901 -0.409 RESID 56 (L): N 120.014 120.014 122.085 -2.071 RESID 56 (L): HA 4.447 4.447 4.229 0.218 RESID 56 (L): CA 55.325 55.325 55.658 -0.333 RESID 56 (L): CB 43.024 43.024 42.349 0.675 RESID 56 (L): H 7.137 7.137 8.021 -0.884 RESID 57 (T): N 115.673 115.673 118.526 -2.853 RESID 57 (T): HA 4.491 4.491 4.701 -0.210 RESID 57 (T): CA 59.638 59.638 60.096 -0.458 RESID 57 (T): CB 71.233 71.233 70.602 0.631 RESID 57 (T): H 8.986 8.986 7.916 1.070 RESID 58 (R): N 121.180 121.180 120.994 0.186 RESID 58 (R): HA 3.877 3.877 4.001 -0.124 RESID 58 (R): CA 59.817 59.817 60.388 -0.570 RESID 58 (R): CB 29.331 29.331 29.930 -0.599 RESID 58 (R): H 8.783 8.783 8.820 -0.037 RESID 59 (S): N 113.863 113.863 113.135 0.728 RESID 59 (S): HA 4.116 4.116 4.247 -0.131 RESID 59 (S): CA 60.988 60.988 61.789 -0.801 RESID 59 (S): CB 62.156 62.156 62.338 -0.182 RESID 59 (S): H 8.198 8.198 8.424 -0.226 RESID 60 (D): N 122.780 122.780 121.400 1.380 RESID 60 (D): HA 4.052 4.052 4.482 -0.430 RESID 60 (D): CA 56.538 56.538 56.339 0.199 RESID 60 (D): CB 41.978 41.978 40.704 1.274 RESID 60 (D): H 7.623 7.623 7.601 0.022 RESID 61 (R): N 117.219 117.219 119.628 -2.409 RESID 61 (R): HA 3.719 3.719 4.117 -0.398 RESID 61 (R): CA 59.537 59.537 59.652 -0.115 RESID 61 (R): CB 29.604 29.604 30.578 -0.974 RESID 61 (R): H 7.966 7.966 7.714 0.252 RESID 62 (E): N 118.341 118.341 120.201 -1.860 RESID 62 (E): HA 3.942 3.942 4.139 -0.197 RESID 62 (E): CA 59.036 59.036 59.404 -0.368 RESID 62 (E): CB 29.483 29.483 28.969 0.514 RESID 62 (E): H 7.556 7.556 8.126 -0.570 RESID 63 (V): N 116.650 116.650 116.613 0.037 RESID 63 (V): HA 3.581 3.581 3.901 -0.320 RESID 63 (V): CA 64.617 64.617 65.767 -1.150 RESID 63 (V): CB 30.281 30.281 31.769 -1.488 RESID 63 (V): H 7.398 7.398 7.607 -0.209 RESID 64 (L): N 121.502 121.502 121.434 0.068 RESID 64 (L): HA 3.708 3.708 4.108 -0.400 RESID 64 (L): CA 57.867 57.867 58.282 -0.415 RESID 64 (L): CB 41.936 41.936 41.042 0.894 RESID 64 (L): H 7.889 7.889 7.932 -0.043 RESID 65 (D): N 119.200 119.200 118.391 0.809 RESID 65 (D): HA 4.392 4.392 4.442 -0.050 RESID 65 (D): CA 57.262 57.262 57.461 -0.199 RESID 65 (D): CB 39.725 39.725 40.983 -1.258 RESID 65 (D): H 7.846 7.846 8.040 -0.194 RESID 66 (N): N 120.252 120.252 119.334 0.918 RESID 66 (N): HA 4.503 4.503 4.651 -0.148 RESID 66 (N): CA 56.090 56.090 55.611 0.479 RESID 66 (N): CB 38.019 38.019 38.707 -0.688 RESID 66 (N): H 7.480 7.480 7.780 -0.300 RESID 67 (W): N 122.830 122.830 122.769 0.061 RESID 67 (W): HA 4.499 4.499 4.566 -0.067 RESID 67 (W): CA 58.287 58.287 61.503 -3.216 RESID 67 (W): CB 28.064 28.064 29.560 -1.496 RESID 67 (W): H 8.730 8.730 8.820 -0.090 RESID 68 (R): N 120.279 120.279 118.500 1.779 RESID 68 (R): HA 4.843 4.843 4.130 0.713 RESID 68 (R): CA 58.177 58.177 58.685 -0.508 RESID 68 (R): CB 28.306 28.306 29.844 -1.538 RESID 68 (R): H 7.976 7.976 8.165 -0.189 RESID 69 (E): N 121.656 121.656 120.646 1.010 RESID 69 (E): HA 4.282 4.282 4.194 0.088 RESID 69 (E): CA 59.305 59.305 59.154 0.151 RESID 69 (E): CB 29.982 29.982 29.232 0.750 RESID 69 (E): H 8.676 8.676 7.876 0.800 RESID 70 (L): N 120.066 120.066 117.148 2.918 RESID 70 (L): HA 4.135 4.135 4.277 -0.142 RESID 70 (L): CA 58.001 58.001 57.952 0.049 RESID 70 (L): CB 42.370 42.370 41.350 1.020 RESID 70 (L): H 7.963 7.963 8.019 -0.056 RESID 71 (E): N 118.326 118.326 119.717 -1.391 RESID 71 (E): HA 3.565 3.565 4.233 -0.668 RESID 71 (E): CA 59.318 59.318 58.641 0.677 RESID 71 (E): CB 30.170 30.170 29.816 0.354 RESID 71 (E): H 8.278 8.278 8.009 0.269 RESID 72 (M): N 117.881 117.881 114.519 3.362 RESID 72 (M): HA 4.163 4.163 4.635 -0.472 RESID 72 (M): CA 57.906 57.906 57.714 0.192 RESID 72 (M): CB 32.006 32.006 33.284 -1.278 RESID 72 (M): H 7.966 7.966 7.689 0.277 RESID 73 (K): N 119.844 119.844 119.756 0.088 RESID 73 (K): HA 4.057 4.057 4.269 -0.212 RESID 73 (K): CA 58.117 58.117 57.872 0.245 RESID 73 (K): CB 32.393 32.393 32.104 0.289 RESID 73 (K): H 7.959 7.959 7.803 0.156 RESID 74 (A): N 120.588 120.588 121.255 -0.667 RESID 74 (A): HA 4.017 4.017 4.292 -0.275 RESID 74 (A): CA 53.110 53.110 52.287 0.823 RESID 74 (A): CB 18.496 18.496 19.070 -0.574 RESID 74 (A): H 7.504 7.504 7.457 0.047 RESID 75 (R): N 111.895 111.895 115.668 -3.773 RESID 75 (R): HA 3.805 3.805 3.950 -0.145 RESID 75 (R): CA 57.373 57.373 57.060 0.313 RESID 75 (R): CB 27.396 27.396 27.511 -0.115 RESID 75 (R): H 7.550 7.550 7.741 -0.191 RESID 76 (K): N 114.585 114.585 118.322 -3.737 RESID 76 (K): HA 4.114 4.114 4.295 -0.181 RESID 76 (K): CA 55.502 55.502 55.918 -0.416 RESID 76 (K): CB 32.276 32.276 34.505 -2.229 RESID 76 (K): H 7.810 7.810 7.906 -0.096 RESID 77 (R): N 119.199 119.199 125.670 -6.471 RESID 77 (R): HA 4.048 4.048 4.431 -0.383 RESID 77 (R): CA 55.690 55.690 55.361 0.329 RESID 77 (R): CB 30.476 30.476 29.789 0.687 RESID 77 (R): H 7.916 7.916 8.411 -0.495 RESID 78 (L): HA 4.163 4.163 4.129 0.034 RESID 80 (T): N 110.230 110.230 113.278 -3.048 RESID 80 (T): HA 4.526 4.526 4.347 0.179 RESID 80 (T): CA 58.081 58.081 61.489 -3.408 RESID 80 (T): CB 67.980 67.980 70.493 -2.513 RESID 80 (T): H 6.530 6.530 7.392 -0.862 RESID 81 (T): N 114.552 114.552 113.500 1.052 RESID 81 (T): HA 4.260 4.260 3.373 0.887 RESID 81 (T): CA 61.767 61.767 62.360 -0.593 RESID 81 (T): CB 68.383 68.383 68.993 -0.610 RESID 81 (T): H 7.674 7.674 7.998 -0.324 RESID 82 (L): N 127.155 127.155 123.260 3.895 RESID 82 (L): HA 3.992 3.992 4.621 -0.629 RESID 82 (L): CA 52.714 52.714 54.769 -2.055 RESID 82 (L): CB 39.378 39.378 40.015 -0.637 RESID 82 (L): H 8.465 8.465 7.759 0.706 RESID 83 (F): N 113.552 113.552 117.020 -3.468 RESID 83 (F): HA 5.922 5.922 5.839 0.083 RESID 83 (F): CA 53.664 53.664 53.761 -0.097 RESID 83 (F): CB 43.049 43.049 41.733 1.316 RESID 83 (F): H 6.370 6.370 7.951 -1.581 RESID 84 (F): N 116.628 116.628 114.050 2.578 RESID 84 (F): HA 5.275 5.275 5.432 -0.157 RESID 84 (F): CA 55.351 55.351 57.116 -1.765 RESID 84 (F): CB 42.823 42.823 42.077 0.746 RESID 84 (F): H 9.579 9.579 7.884 1.695 RESID 85 (I): N 113.827 113.827 115.665 -1.838 RESID 85 (I): HA 5.142 5.142 5.226 -0.084 RESID 85 (I): CA 59.286 59.286 59.330 -0.044 RESID 85 (I): CB 41.287 41.287 41.191 0.096 RESID 85 (I): H 9.410 9.410 8.770 0.640 RESID 86 (E): N 124.724 124.724 125.831 -1.107 RESID 86 (E): HA 3.625 3.625 4.095 -0.470 RESID 86 (E): CA 60.716 60.716 60.492 0.224 RESID 86 (E): CB 29.010 29.010 29.559 -0.549 RESID 86 (E): H 9.957 9.957 8.732 1.225 RESID 87 (T): N 106.336 106.336 111.391 -5.055 RESID 87 (T): HA 3.695 3.695 4.136 -0.441 RESID 87 (T): CA 63.680 63.680 64.753 -1.073 RESID 87 (T): CB 67.530 67.530 68.214 -0.684 RESID 87 (T): H 7.659 7.659 7.930 -0.271 RESID 88 (D): N 119.814 119.814 120.329 -0.515 RESID 88 (D): HA 4.214 4.214 4.566 -0.352 RESID 88 (D): CA 56.498 56.498 55.001 1.497 RESID 88 (D): CB 41.081 41.081 42.027 -0.946 RESID 88 (D): H 7.605 7.605 8.238 -0.633 RESID 89 (I): N 113.246 113.246 119.156 -5.910 RESID 89 (I): HA 3.814 3.814 4.075 -0.261 RESID 89 (I): CA 58.507 58.507 60.938 -2.431 RESID 89 (I): CB 36.800 36.800 38.153 -1.353 RESID 89 (I): H 6.538 6.538 7.097 -0.559 RESID 90 (R): N 119.499 119.499 122.231 -2.732 RESID 90 (R): HA 3.616 3.616 4.099 -0.483 RESID 90 (R): CA 62.065 62.065 61.766 0.299 RESID 90 (R): CB 28.893 28.893 28.428 0.465 RESID 90 (R): H 7.721 7.721 8.386 -0.665 RESID 92 (M): N 113.492 113.492 116.707 -3.215 RESID 92 (M): HA 4.175 4.175 4.377 -0.202 RESID 92 (M): CA 55.799 55.799 56.292 -0.493 RESID 92 (M): CB 33.950 33.950 34.380 -0.430 RESID 92 (M): H 7.549 7.549 7.719 -0.170 RESID 93 (L): N 117.943 117.943 118.724 -0.781 RESID 93 (L): HA 4.434 4.434 4.059 0.375 RESID 93 (L): CA 52.855 52.855 56.881 -4.026 RESID 93 (L): CB 42.859 42.859 42.176 0.683 RESID 93 (L): H 7.297 7.297 7.856 -0.559 RESID 94 (Q): N 121.536 121.536 116.808 4.728 RESID 94 (Q): HA 4.168 4.168 4.386 -0.218 RESID 94 (Q): CA 56.091 56.091 55.207 0.884 RESID 94 (Q): CB 29.163 29.163 31.446 -2.283 RESID 94 (Q): H 8.675 8.675 8.042 0.633 RESID 95 (D): N 123.380 123.380 126.065 -2.685 RESID 95 (D): HA 3.884 3.884 4.351 -0.467 RESID 95 (D): CA 58.493 58.493 57.080 1.413 RESID 95 (D): CB 40.180 40.180 41.118 -0.938 RESID 95 (D): H 8.804 8.804 8.872 -0.068 RESID 96 (R): N 115.337 115.337 118.844 -3.507 RESID 96 (R): HA 4.089 4.089 4.358 -0.269 RESID 96 (R): CA 57.807 57.807 56.673 1.134 RESID 96 (R): CB 29.431 29.431 29.111 0.320 RESID 96 (R): H 8.652 8.652 8.419 0.233 RESID 97 (L): N 118.485 118.485 121.648 -3.163 RESID 97 (L): HA 4.390 4.390 4.245 0.145 RESID 97 (L): CA 54.411 54.411 55.027 -0.616 RESID 97 (L): CB 44.094 44.094 42.774 1.320 RESID 97 (L): H 7.776 7.776 7.359 0.416 RESID 98 (R): N 119.863 119.863 116.138 3.725 RESID 98 (R): HA 3.909 3.909 4.134 -0.225 RESID 98 (R): CA 62.291 62.291 56.365 5.926 RESID 98 (R): CB 27.825 27.825 29.043 -1.218 RESID 98 (R): H 7.553 7.553 7.400 0.153 RESID 100 (S): N 111.387 111.387 117.065 -5.678 RESID 100 (S): HA 4.360 4.360 4.420 -0.060 RESID 100 (S): CA 59.923 59.923 59.726 0.197 RESID 100 (S): CB 63.304 63.304 63.744 -0.440 RESID 100 (S): H 7.616 7.616 8.474 -0.858 RESID 101 (F): N 123.367 123.367 123.474 -0.107 RESID 101 (F): HA 3.706 3.706 4.055 -0.349 RESID 101 (F): CA 62.716 62.716 61.123 1.593 RESID 101 (F): CB 38.645 38.645 38.717 -0.072 RESID 101 (F): H 7.722 7.722 8.283 -0.561 RESID 102 (A): N 117.466 117.466 117.932 -0.466 RESID 102 (A): HA 3.876 3.876 4.138 -0.262 RESID 102 (A): CA 54.538 54.538 54.717 -0.179 RESID 102 (A): CB 18.130 18.130 18.275 -0.145 RESID 102 (A): H 8.525 8.525 8.846 -0.321 RESID 103 (K): N 115.077 115.077 116.399 -1.322 RESID 103 (K): HA 4.065 4.065 4.463 -0.398 RESID 103 (K): CA 56.736 56.736 57.427 -0.691 RESID 103 (K): CB 32.047 32.047 33.212 -1.165 RESID 103 (K): H 7.000 7.000 7.868 -0.868 RESID 104 (A): N 119.948 119.948 123.136 -3.188 RESID 104 (A): HA 3.808 3.808 4.421 -0.613 RESID 104 (A): CA 53.999 53.999 53.679 0.320 RESID 104 (A): CB 17.915 17.915 18.729 -0.814 RESID 104 (A): H 7.955 7.955 7.906 0.049 RESID 105 (I): N 116.011 116.011 120.602 -4.591 RESID 105 (I): HA 3.449 3.449 3.938 -0.489 RESID 105 (I): CA 64.199 64.199 65.084 -0.885 RESID 105 (I): CB 32.997 32.997 35.290 -2.293 RESID 105 (I): H 7.030 7.030 8.681 -1.651 RESID 106 (P): HA 4.033 4.033 4.511 -0.478 RESID 106 (P): CA 65.922 65.922 65.682 0.240 RESID 106 (P): CB 30.963 30.963 30.845 0.118 RESID 107 (C): N 115.533 115.533 116.490 -0.957 RESID 107 (C): HA 3.874 3.874 4.531 -0.657 RESID 107 (C): CA 61.937 61.937 61.235 0.702 RESID 107 (C): CB 26.904 26.904 28.073 -1.169 RESID 107 (C): H 6.558 6.558 7.808 -1.250 RESID 108 (L): HA 3.853 3.853 4.142 -0.289 RESID 109 (R): N 120.576 120.576 117.188 3.388 RESID 109 (R): HA 4.392 4.392 4.322 0.070 RESID 109 (R): CA 58.461 58.461 58.158 0.303 RESID 109 (R): CB 30.267 30.267 29.677 0.590 RESID 109 (R): H 8.507 8.507 7.670 0.837 RESID 110 (H): N 122.218 122.218 121.576 0.642 RESID 110 (H): HA 4.086 4.086 4.360 -0.274 RESID 110 (H): CA 60.758 60.758 58.503 2.255 RESID 110 (H): CB 30.895 30.895 29.601 1.294 RESID 110 (H): H 7.998 7.998 8.055 -0.057 RESID 111 (I): N 105.612 105.612 110.194 -4.582 RESID 111 (I): HA 4.330 4.330 4.209 0.121 RESID 111 (I): CA 60.593 60.593 61.031 -0.438 RESID 111 (I): CB 36.950 36.950 38.272 -1.322 RESID 111 (I): H 6.904 6.904 7.194 -0.290 RESID 112 (R): N 114.782 114.782 116.933 -2.151 RESID 112 (R): HA 3.901 3.901 4.064 -0.163 RESID 112 (R): CA 57.315 57.315 57.291 0.024 RESID 112 (R): CB 26.240 26.240 27.208 -0.968 RESID 112 (R): H 7.660 7.660 7.873 -0.213 RESID 113 (R): N 114.996 114.996 115.585 -0.589 RESID 113 (R): HA 4.250 4.250 4.513 -0.263 RESID 113 (R): CA 55.654 55.654 56.506 -0.852 RESID 113 (R): CB 33.122 33.122 33.159 -0.037 RESID 113 (R): H 8.149 8.149 7.748 0.401 RESID 114 (I): N 112.019 112.019 113.076 -1.057 RESID 114 (I): HA 4.874 4.874 4.971 -0.097 RESID 114 (I): CA 56.602 56.602 59.393 -2.791 RESID 114 (I): CB 42.400 42.400 41.590 0.811 RESID 114 (I): H 6.810 6.810 7.316 -0.506 RESID 115 (R): N 122.894 122.894 119.275 3.619 RESID 115 (R): HA 4.357 4.357 4.736 -0.379 RESID 115 (R): CA 54.112 54.112 54.354 -0.242 RESID 115 (R): CB 33.058 33.058 35.041 -1.983 RESID 115 (R): H 8.822 8.822 8.430 0.392 RESID 116 (E): N 118.962 118.962 118.762 0.200 RESID 116 (E): HA 5.315 5.315 4.806 0.509 RESID 116 (E): CA 53.102 53.102 54.745 -1.643 RESID 116 (E): CB 34.934 34.934 31.801 3.133 RESID 116 (E): H 8.329 8.329 8.337 -0.008 RESID 117 (E): N 124.627 124.627 124.538 0.089 RESID 117 (E): HA 4.531 4.531 4.614 -0.083 RESID 117 (E): CA 55.112 55.112 55.041 0.071 RESID 117 (E): CB 33.333 33.333 31.861 1.472 RESID 117 (E): H 9.028 9.028 8.088 0.940 RESID 118 (R): N 127.916 127.916 127.339 0.577 RESID 118 (R): HA 4.612 4.612 4.229 0.384 RESID 118 (R): CA 55.793 55.793 56.192 -0.399 RESID 118 (R): CB 30.141 30.141 29.452 0.689 RESID 118 (R): H 8.952 8.952 8.662 0.290 RESID 119 (C): N 126.785 126.785 125.847 0.938 RESID 119 (C): HA 4.658 4.658 4.656 0.002 RESID 119 (C): CA 56.448 56.448 56.527 -0.079 RESID 119 (C): CB 28.192 28.192 26.198 1.994 RESID 119 (C): H 8.831 8.831 8.102 0.729 RESID 120 (G): N 117.456 117.456 114.741 2.715 RESID 120 (G): CA 44.512 44.512 45.443 -0.931 RESID 120 (G): H 8.873 8.873 8.154 0.719 RESID 122 (L): N 121.777 121.777 118.691 3.086 RESID 122 (L): HA 4.438 4.438 4.558 -0.120 RESID 122 (L): CA 53.609 53.609 53.603 0.006 RESID 122 (L): CB 44.979 44.979 44.881 0.098 RESID 122 (L): H 7.270 7.270 7.321 -0.051 RESID 123 (T): N 118.668 118.668 113.725 4.943 RESID 123 (T): HA 4.407 4.407 4.719 -0.312 RESID 123 (T): CA 61.769 61.769 61.606 0.163 RESID 123 (T): CB 69.263 69.263 70.972 -1.709 RESID 123 (T): H 7.649 7.649 8.042 -0.393 RESID 124 (F): N 125.265 125.265 123.894 1.371 RESID 124 (F): HA 4.271 4.271 5.057 -0.786 RESID 124 (F): CA 56.587 56.587 55.048 1.539 RESID 124 (F): CB 42.028 42.028 41.080 0.948 RESID 124 (F): H 8.553 8.553 8.265 0.288 RESID 125 (Y): N 118.544 118.544 116.034 2.510 RESID 125 (Y): HA 5.286 5.286 4.719 0.567 RESID 125 (Y): CA 55.750 55.750 56.534 -0.784 RESID 125 (Y): CB 40.118 40.118 40.297 -0.180 RESID 125 (Y): H 8.616 8.616 8.026 0.590 RESID 126 (Y): N 115.848 115.848 118.272 -2.424 RESID 126 (Y): HA 5.260 5.260 5.537 -0.277 RESID 126 (Y): CA 53.928 53.928 53.078 0.850 RESID 126 (Y): CB 37.942 37.942 39.621 -1.679 RESID 126 (Y): H 8.357 8.357 7.570 0.787 RESID 127 (P): HA 4.622 4.622 4.448 0.174 RESID 127 (P): CA 62.929 62.929 63.067 -0.138 RESID 128 (G): N 108.039 108.039 115.574 -7.535 RESID 128 (G): CA 44.707 44.707 45.966 -1.259 RESID 128 (G): H 7.730 7.730 8.145 -0.415 RESID 129 (S): N 114.228 114.228 115.694 -1.466 RESID 129 (S): HA 4.438 4.438 4.526 -0.088 RESID 129 (S): CA 57.566 57.566 58.725 -1.159 RESID 129 (S): CB 63.772 63.772 63.766 0.006 RESID 129 (S): H 8.102 8.102 8.358 -0.256 N HA C CA CB H RESID 4 (I): 0.803 -0.481 ----- 1.536 -1.328 0.202 RESID 5 (R): 1.615 0.332 ----- -2.660 -0.113 -0.372 RESID 6 (I): 3.693 -0.398 ----- 1.761 -0.902 0.055 RESID 7 (V): 5.754 -0.457 ----- 0.918 -1.665 1.042 RESID 9 (Q): 3.083 -0.618 ----- 1.313 -0.214 0.023 RESID 10 (I): 8.195 -0.508 ----- 0.271 -1.927 1.792 RESID 11 (T): ----- -0.154 ----- 0.055 1.077 ----- RESID 12 (D): 1.231 -0.255 ----- 0.367 0.228 0.124 RESID 13 (E): 0.136 -0.372 ----- 1.197 -0.393 -0.153 RESID 14 (E): 0.246 -0.342 ----- 1.008 1.320 -0.200 RESID 15 (F): 0.782 -0.516 ----- -0.047 0.321 -0.128 RESID 16 (K): -0.987 0.003 ----- 0.181 1.351 -0.036 RESID 17 (T): -3.051 0.083 ----- -1.478 0.798 0.183 RESID 18 (I): 0.556 -0.844 ----- 1.219 -1.167 -0.225 RESID 20 (K): 3.688 -0.315 ----- 0.198 0.004 -0.300 RESID 21 (Y): -3.713 0.015 ----- -1.443 -1.535 -0.458 RESID 22 (Q): 3.051 -0.366 ----- -0.290 -0.493 -1.157 RESID 23 (L): 0.213 -0.180 ----- -0.358 1.283 -0.596 RESID 24 (G): -3.754 ----- ----- 0.243 ----- -0.611 RESID 25 (R): 1.686 -0.413 ----- 0.583 -1.290 0.726 RESID 26 (L): 1.328 -0.133 ----- 1.215 -0.650 0.549 RESID 27 (T): -2.233 0.023 ----- -2.440 ----- -0.823 RESID 28 (L): -0.564 -0.434 ----- -1.460 -1.994 0.091 RESID 29 (E): -1.478 -0.083 ----- 0.434 -0.385 -0.371 RESID 30 (M): 1.304 -0.337 ----- 0.103 -0.843 -0.074 RESID 31 (M): -0.198 -0.182 ----- 0.087 0.094 0.150 RESID 32 (N): -2.526 0.575 ----- -2.762 -1.737 0.143 RESID 33 (E): 6.326 0.037 ----- 0.911 -0.271 -0.020 RESID 34 (I): -1.693 -0.203 ----- 0.826 0.038 0.152 RESID 35 (V): 0.420 -0.173 ----- 0.728 0.966 0.278 RESID 36 (S): -1.759 0.023 ----- -0.635 -0.528 0.289 RESID 37 (K): -2.637 0.112 ----- -1.354 -1.646 -0.453 RESID 38 (M): 0.646 -0.392 ----- 0.361 -0.573 -0.060 RESID 39 (D): -0.724 -0.362 ----- 1.465 2.543 0.612 RESID 40 (D): -3.303 -0.154 ----- -0.240 0.127 0.781 RESID 41 (F): -1.774 -0.146 ----- 2.311 0.660 0.255 RESID 42 (L): -2.265 -0.157 ----- -0.444 0.444 0.044 RESID 43 (M): 3.048 -0.034 ----- -1.397 -1.734 0.897 RESID 44 (K): 3.015 -0.107 ----- 0.272 -0.553 0.014 RESID 46 (S): -0.003 -0.479 ----- 0.512 -0.238 0.537 RESID 47 (K): -0.502 -0.375 ----- 0.592 0.298 0.271 RESID 48 (I): 1.956 -0.390 ----- 2.417 -0.485 0.572 RESID 49 (L): 0.275 -0.046 ----- 0.321 -0.074 1.016 RESID 50 (G): -1.738 ----- ----- -0.474 ----- -0.539 RESID 51 (K): 0.733 -0.070 ----- 0.699 1.704 -0.257 RESID 52 (T): 2.704 -0.187 ----- 0.347 -1.661 0.628 RESID 53 (N): 0.975 -0.270 ----- 0.840 -0.053 0.020 RESID 54 (K): -1.586 -0.075 ----- -0.233 -0.179 0.085 RESID 55 (Q): -0.669 -0.144 ----- -0.207 0.550 -0.409 RESID 56 (L): -2.071 0.218 ----- -0.333 0.675 -0.884 RESID 57 (T): -2.853 -0.210 ----- -0.458 0.631 1.070 RESID 58 (R): 0.186 -0.124 ----- -0.570 -0.599 -0.037 RESID 59 (S): 0.728 -0.131 ----- -0.801 -0.182 -0.226 RESID 60 (D): 1.380 -0.430 ----- 0.199 1.274 0.022 RESID 61 (R): -2.409 -0.398 ----- -0.115 -0.974 0.252 RESID 62 (E): -1.860 -0.197 ----- -0.368 0.514 -0.570 RESID 63 (V): 0.037 -0.320 ----- -1.150 -1.488 -0.209 RESID 64 (L): 0.068 -0.400 ----- -0.415 0.894 -0.043 RESID 65 (D): 0.809 -0.050 ----- -0.199 -1.258 -0.194 RESID 66 (N): 0.918 -0.148 ----- 0.479 -0.688 -0.300 RESID 67 (W): 0.061 -0.067 ----- -3.216 -1.496 -0.090 RESID 68 (R): 1.779 0.713 ----- -0.508 -1.538 -0.189 RESID 69 (E): 1.010 0.088 ----- 0.151 0.750 0.800 RESID 70 (L): 2.918 -0.142 ----- 0.049 1.020 -0.056 RESID 71 (E): -1.391 -0.668 ----- 0.677 0.354 0.269 RESID 72 (M): 3.362 -0.472 ----- 0.192 -1.278 0.277 RESID 73 (K): 0.088 -0.212 ----- 0.245 0.289 0.156 RESID 74 (A): -0.667 -0.275 ----- 0.823 -0.574 0.047 RESID 75 (R): -3.773 -0.145 ----- 0.313 -0.115 -0.191 RESID 76 (K): -3.737 -0.181 ----- -0.416 -2.229 -0.096 RESID 77 (R): -6.471 -0.383 ----- 0.329 0.687 -0.495 RESID 78 (L): ----- 0.034 ----- ----- ----- ----- RESID 80 (T): -3.048 0.179 ----- -3.408 -2.513 -0.862 RESID 81 (T): 1.052 0.887 ----- -0.593 -0.610 -0.324 RESID 82 (L): 3.895 -0.629 ----- -2.055 -0.637 0.706 RESID 83 (F): -3.468 0.083 ----- -0.097 1.316 -1.581 RESID 84 (F): 2.578 -0.157 ----- -1.765 0.746 1.695 RESID 85 (I): -1.838 -0.084 ----- -0.044 0.096 0.640 RESID 86 (E): -1.107 -0.470 ----- 0.224 -0.549 1.225 RESID 87 (T): -5.055 -0.441 ----- -1.073 -0.684 -0.271 RESID 88 (D): -0.515 -0.352 ----- 1.497 -0.946 -0.633 RESID 89 (I): -5.910 -0.261 ----- -2.431 -1.353 -0.559 RESID 90 (R): -2.732 -0.483 ----- 0.299 0.465 -0.665 RESID 92 (M): -3.215 -0.202 ----- -0.493 -0.430 -0.170 RESID 93 (L): -0.781 0.375 ----- -4.026 0.683 -0.559 RESID 94 (Q): 4.728 -0.218 ----- 0.884 -2.283 0.633 RESID 95 (D): -2.685 -0.467 ----- 1.413 -0.938 -0.068 RESID 96 (R): -3.507 -0.269 ----- 1.134 0.320 0.233 RESID 97 (L): -3.163 0.145 ----- -0.616 1.320 0.416 RESID 98 (R): 3.725 -0.225 ----- 5.926 -1.218 0.153 RESID 100 (S): -5.678 -0.060 ----- 0.197 -0.440 -0.858 RESID 101 (F): -0.107 -0.349 ----- 1.593 -0.072 -0.561 RESID 102 (A): -0.466 -0.262 ----- -0.179 -0.145 -0.321 RESID 103 (K): -1.322 -0.398 ----- -0.691 -1.165 -0.868 RESID 104 (A): -3.188 -0.613 ----- 0.320 -0.814 0.049 RESID 105 (I): -4.591 -0.489 ----- -0.885 -2.293 -1.651 RESID 106 (P): ----- -0.478 ----- 0.240 0.118 ----- RESID 107 (C): -0.957 -0.657 ----- 0.702 -1.169 -1.250 RESID 108 (L): ----- -0.289 ----- ----- ----- ----- RESID 109 (R): 3.388 0.070 ----- 0.303 0.590 0.837 RESID 110 (H): 0.642 -0.274 ----- 2.255 1.294 -0.057 RESID 111 (I): -4.582 0.121 ----- -0.438 -1.322 -0.290 RESID 112 (R): -2.151 -0.163 ----- 0.024 -0.968 -0.213 RESID 113 (R): -0.589 -0.263 ----- -0.852 -0.037 0.401 RESID 114 (I): -1.057 -0.097 ----- -2.791 0.811 -0.506 RESID 115 (R): 3.619 -0.379 ----- -0.242 -1.983 0.392 RESID 116 (E): 0.200 0.509 ----- -1.643 3.133 -0.008 RESID 117 (E): 0.089 -0.083 ----- 0.071 1.472 0.940 RESID 118 (R): 0.577 0.384 ----- -0.399 0.689 0.290 RESID 119 (C): 0.938 0.002 ----- -0.079 1.994 0.729 RESID 120 (G): 2.715 ----- ----- -0.931 ----- 0.719 RESID 122 (L): 3.086 -0.120 ----- 0.006 0.098 -0.051 RESID 123 (T): 4.943 -0.312 ----- 0.163 -1.709 -0.393 RESID 124 (F): 1.371 -0.786 ----- 1.539 0.948 0.288 RESID 125 (Y): 2.510 0.567 ----- -0.784 -0.180 0.590 RESID 126 (Y): -2.424 -0.277 ----- 0.850 -1.679 0.787 RESID 127 (P): ----- 0.174 ----- -0.138 ----- ----- RESID 128 (G): -7.535 ----- ----- -1.259 ----- -0.415 RESID 129 (S): -1.466 -0.088 ----- -1.159 0.006 -0.256 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 115 Average Difference: 0.209 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 124 Average Difference: 0.164 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 118 Average Difference: 0.059 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 112 Average Difference: 0.223 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 115 Average Difference: -0.015 +/- 0.587 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 119.346 1.417 RESID 3 (D): HA 4.487 4.487 4.933 -0.446 RESID 3 (D): CA 54.131 54.131 53.504 0.627 RESID 3 (D): CB 40.887 40.887 41.150 -0.263 RESID 3 (D): H 8.327 8.327 8.195 0.132 RESID 4 (I): N 121.147 121.147 119.509 1.638 RESID 4 (I): HA 4.045 4.045 4.586 -0.541 RESID 4 (I): CA 60.723 60.723 58.776 1.947 RESID 4 (I): CB 38.460 38.460 39.654 -1.194 RESID 4 (I): H 7.971 7.971 8.197 -0.226 RESID 5 (R): N 123.685 123.685 122.124 1.561 RESID 5 (R): HA 4.471 4.471 4.162 0.309 RESID 5 (R): CA 54.419 54.419 57.261 -2.842 RESID 5 (R): CB 30.142 30.142 30.578 -0.435 RESID 5 (R): H 8.067 8.067 8.462 -0.395 RESID 6 (I): N 124.881 124.881 115.169 9.712 RESID 6 (I): HA 3.783 3.783 4.481 -0.698 RESID 6 (I): CA 63.441 63.441 61.663 1.778 RESID 6 (I): CB 38.184 38.184 39.496 -1.312 RESID 6 (I): H 9.083 9.083 8.802 0.281 RESID 7 (V): N 120.527 120.527 116.281 4.246 RESID 7 (V): HA 4.091 4.091 4.595 -0.504 RESID 7 (V): CA 58.665 58.665 59.084 -0.419 RESID 7 (V): CB 31.692 31.692 33.149 -1.457 RESID 7 (V): H 9.067 9.067 7.904 1.163 RESID 9 (Q): N 120.479 120.479 119.495 0.984 RESID 9 (Q): HA 3.860 3.860 4.186 -0.326 RESID 9 (Q): CA 55.899 55.899 56.269 -0.370 RESID 9 (Q): CB 29.822 29.822 28.881 0.941 RESID 9 (Q): H 8.305 8.305 8.358 -0.053 RESID 10 (I): N 125.746 125.746 115.990 9.756 RESID 10 (I): HA 4.050 4.050 4.516 -0.466 RESID 10 (I): CA 60.287 60.287 59.977 0.310 RESID 10 (I): CB 37.150 37.150 39.656 -2.506 RESID 10 (I): H 10.040 10.040 8.165 1.875 RESID 11 (T): HA 4.459 4.459 4.435 0.024 RESID 11 (T): CA 60.124 60.124 60.668 -0.544 RESID 11 (T): CB 71.036 71.036 69.937 1.099 RESID 12 (D): N 121.634 121.634 120.747 0.887 RESID 12 (D): HA 4.233 4.233 4.509 -0.276 RESID 12 (D): CA 57.791 57.791 57.514 0.277 RESID 12 (D): CB 40.845 40.845 40.664 0.180 RESID 12 (D): H 8.892 8.892 8.791 0.101 RESID 13 (E): N 117.207 117.207 117.739 -0.532 RESID 13 (E): HA 3.849 3.849 4.228 -0.379 RESID 13 (E): CA 59.683 59.683 58.510 1.173 RESID 13 (E): CB 29.155 29.155 29.674 -0.519 RESID 13 (E): H 8.421 8.421 8.588 -0.167 RESID 14 (E): N 118.579 118.579 118.331 0.248 RESID 14 (E): HA 3.977 3.977 4.292 -0.315 RESID 14 (E): CA 58.493 58.493 57.591 0.902 RESID 14 (E): CB 31.415 31.415 29.846 1.569 RESID 14 (E): H 7.647 7.647 7.562 0.085 RESID 15 (F): N 122.867 122.867 122.101 0.766 RESID 15 (F): HA 3.845 3.845 4.385 -0.540 RESID 15 (F): CA 61.006 61.006 60.941 0.065 RESID 15 (F): CB 39.857 39.857 39.684 0.173 RESID 15 (F): H 8.823 8.823 8.883 -0.060 RESID 16 (K): N 115.192 115.192 116.290 -1.098 RESID 16 (K): HA 3.963 3.963 4.051 -0.088 RESID 16 (K): CA 58.086 58.086 58.145 -0.059 RESID 16 (K): CB 32.608 32.608 31.544 1.064 RESID 16 (K): H 7.742 7.742 7.774 -0.032 RESID 17 (T): N 108.709 108.709 111.868 -3.159 RESID 17 (T): HA 4.269 4.269 4.232 0.037 RESID 17 (T): CA 61.767 61.767 63.388 -1.621 RESID 17 (T): CB 69.956 69.956 69.372 0.584 RESID 17 (T): H 7.518 7.518 7.366 0.152 RESID 18 (I): N 124.707 124.707 124.320 0.387 RESID 18 (I): HA 3.612 3.612 4.497 -0.885 RESID 18 (I): CA 59.401 59.401 58.286 1.115 RESID 18 (I): CB 38.283 38.283 39.145 -0.862 RESID 18 (I): H 7.063 7.063 7.285 -0.222 RESID 20 (K): N 124.646 124.646 121.415 3.231 RESID 20 (K): HA 3.709 3.709 3.940 -0.231 RESID 20 (K): CA 59.180 59.180 58.984 0.196 RESID 20 (K): CB 31.439 31.439 31.529 -0.090 RESID 20 (K): H 8.639 8.639 8.863 -0.224 RESID 21 (Y): N 115.093 115.093 118.001 -2.908 RESID 21 (Y): HA 4.314 4.314 4.273 0.041 RESID 21 (Y): CA 58.914 58.914 60.215 -1.301 RESID 21 (Y): CB 36.177 36.177 37.695 -1.518 RESID 21 (Y): H 7.897 7.897 8.246 -0.349 RESID 22 (Q): N 119.745 119.745 116.694 3.051 RESID 22 (Q): HA 3.926 3.926 4.302 -0.376 RESID 22 (Q): CA 56.606 56.606 56.606 -0.000 RESID 22 (Q): CB 29.465 29.465 29.758 -0.293 RESID 22 (Q): H 6.759 6.759 8.007 -1.248 RESID 23 (L): N 118.619 118.619 118.081 0.538 RESID 23 (L): HA 3.852 3.852 4.061 -0.209 RESID 23 (L): CA 56.569 56.569 56.767 -0.198 RESID 23 (L): CB 43.590 43.590 42.318 1.272 RESID 23 (L): H 7.115 7.115 7.629 -0.514 RESID 24 (G): N 103.606 103.606 107.007 -3.401 RESID 24 (G): CA 46.923 46.923 46.687 0.236 RESID 24 (G): H 7.541 7.541 8.249 -0.708 RESID 25 (R): N 126.033 126.033 122.846 3.187 RESID 25 (R): HA 4.280 4.280 4.549 -0.269 RESID 25 (R): CA 55.373 55.373 54.936 0.437 RESID 25 (R): CB 29.946 29.946 30.387 -0.441 RESID 25 (R): H 8.850 8.850 8.139 0.711 RESID 26 (L): N 121.287 121.287 121.053 0.234 RESID 26 (L): HA 4.258 4.258 4.466 -0.208 RESID 26 (L): CA 56.596 56.596 54.593 2.003 RESID 26 (L): CB 42.745 42.745 43.782 -1.036 RESID 26 (L): H 8.017 8.017 7.497 0.520 RESID 27 (T): N 110.943 110.943 114.844 -3.901 RESID 27 (T): HA 4.626 4.626 4.583 0.043 RESID 27 (T): CA 58.272 58.272 60.173 -1.901 RESID 27 (T): H 7.129 7.129 7.924 -0.795 RESID 28 (L): N 124.601 124.601 123.906 0.695 RESID 28 (L): HA 3.227 3.227 3.526 -0.299 RESID 28 (L): CA 57.834 57.834 58.788 -0.954 RESID 28 (L): CB 39.912 39.912 41.583 -1.671 RESID 28 (L): H 8.404 8.404 8.068 0.336 RESID 29 (E): N 117.021 117.021 118.366 -1.345 RESID 29 (E): HA 3.886 3.886 3.963 -0.077 RESID 29 (E): CA 59.967 59.967 59.514 0.453 RESID 29 (E): CB 28.813 28.813 29.183 -0.370 RESID 29 (E): H 8.361 8.361 8.716 -0.355 RESID 30 (M): N 119.159 119.159 117.597 1.562 RESID 30 (M): HA 3.999 3.999 4.080 -0.081 RESID 30 (M): CA 58.946 58.946 58.767 0.179 RESID 30 (M): CB 31.941 31.941 32.499 -0.558 RESID 30 (M): H 7.541 7.541 7.661 -0.120 RESID 31 (M): N 117.316 117.316 117.181 0.135 RESID 31 (M): HA 3.833 3.833 4.001 -0.168 RESID 31 (M): CA 58.966 58.966 59.278 -0.312 RESID 31 (M): CB 32.253 32.253 32.248 0.005 RESID 31 (M): H 8.310 8.310 8.255 0.055 RESID 32 (N): N 116.639 116.639 119.576 -2.937 RESID 32 (N): HA 4.958 4.958 4.393 0.565 RESID 32 (N): CA 54.275 54.275 56.941 -2.666 RESID 32 (N): CB 36.915 36.915 38.505 -1.590 RESID 32 (N): H 8.728 8.728 8.552 0.176 RESID 33 (E): N 125.338 125.338 119.454 5.884 RESID 33 (E): HA 4.186 4.186 4.136 0.050 RESID 33 (E): CA 59.511 59.511 58.658 0.853 RESID 33 (E): CB 29.228 29.228 29.155 0.073 RESID 33 (E): H 7.918 7.918 7.976 -0.058 RESID 34 (I): N 119.962 119.962 120.885 -0.923 RESID 34 (I): HA 3.471 3.471 3.615 -0.144 RESID 34 (I): CA 65.794 65.794 65.003 0.791 RESID 34 (I): CB 37.922 37.922 37.899 0.023 RESID 34 (I): H 7.576 7.576 7.311 0.265 RESID 35 (V): N 119.021 119.021 118.289 0.732 RESID 35 (V): HA 3.575 3.575 3.622 -0.047 RESID 35 (V): CA 66.145 66.145 66.823 -0.678 RESID 35 (V): CB 31.499 31.499 31.247 0.252 RESID 35 (V): H 8.657 8.657 8.395 0.262 RESID 36 (S): N 114.977 114.977 114.851 0.126 RESID 36 (S): HA 4.171 4.171 4.173 -0.002 RESID 36 (S): CA 61.604 61.604 61.689 -0.085 RESID 36 (S): CB 62.415 62.415 62.927 -0.512 RESID 36 (S): H 8.175 8.175 7.728 0.447 RESID 37 (K): N 119.000 119.000 122.466 -3.466 RESID 37 (K): HA 4.177 4.177 4.060 0.117 RESID 37 (K): CA 57.155 57.155 58.607 -1.452 RESID 37 (K): CB 30.380 30.380 32.317 -1.937 RESID 37 (K): H 7.283 7.283 7.654 -0.371 RESID 38 (M): N 119.061 119.061 115.489 3.572 RESID 38 (M): HA 3.430 3.430 3.677 -0.247 RESID 38 (M): CA 59.676 59.676 59.379 0.297 RESID 38 (M): CB 31.961 31.961 31.732 0.229 RESID 38 (M): H 7.740 7.740 7.999 -0.259 RESID 39 (D): N 118.445 118.445 118.936 -0.491 RESID 39 (D): HA 4.090 4.090 4.449 -0.359 RESID 39 (D): CA 58.773 58.773 57.161 1.612 RESID 39 (D): CB 43.142 43.142 40.704 2.438 RESID 39 (D): H 8.603 8.603 8.060 0.543 RESID 40 (D): N 117.427 117.427 120.152 -2.725 RESID 40 (D): HA 4.189 4.189 4.378 -0.189 RESID 40 (D): CA 57.327 57.327 57.384 -0.057 RESID 40 (D): CB 41.041 41.041 40.789 0.252 RESID 40 (D): H 8.397 8.397 7.632 0.765 RESID 41 (F): N 119.507 119.507 119.907 -0.400 RESID 41 (F): HA 3.971 3.971 4.224 -0.253 RESID 41 (F): CA 62.162 62.162 60.893 1.269 RESID 41 (F): CB 39.498 39.498 39.115 0.383 RESID 41 (F): H 8.248 8.248 7.782 0.466 RESID 42 (L): N 118.072 118.072 119.968 -1.896 RESID 42 (L): HA 3.725 3.725 4.093 -0.368 RESID 42 (L): CA 57.168 57.168 57.705 -0.537 RESID 42 (L): CB 41.649 41.649 41.303 0.346 RESID 42 (L): H 8.203 8.203 8.311 -0.108 RESID 43 (M): N 121.878 121.878 119.080 2.798 RESID 43 (M): HA 4.063 4.063 4.181 -0.118 RESID 43 (M): CA 57.664 57.664 59.108 -1.444 RESID 43 (M): CB 30.833 30.833 32.666 -1.833 RESID 43 (M): H 9.073 9.073 8.086 0.987 RESID 44 (K): N 122.276 122.276 118.999 3.277 RESID 44 (K): HA 3.865 3.865 4.097 -0.232 RESID 44 (K): CA 59.484 59.484 59.367 0.117 RESID 44 (K): CB 31.525 31.525 32.242 -0.717 RESID 44 (K): H 7.678 7.678 7.854 -0.176 RESID 46 (S): N 113.504 113.504 113.528 -0.024 RESID 46 (S): HA 3.744 3.744 4.109 -0.365 RESID 46 (S): CA 61.358 61.358 61.228 0.130 RESID 46 (S): CB 62.674 62.674 63.162 -0.488 RESID 46 (S): H 8.467 8.467 8.104 0.363 RESID 47 (K): N 120.235 120.235 121.447 -1.212 RESID 47 (K): HA 3.955 3.955 4.425 -0.470 RESID 47 (K): CA 58.814 58.814 58.153 0.661 RESID 47 (K): CB 32.013 32.013 32.001 0.012 RESID 47 (K): H 7.659 7.659 7.521 0.138 RESID 48 (I): N 120.699 120.699 118.974 1.725 RESID 48 (I): HA 3.465 3.465 3.937 -0.472 RESID 48 (I): CA 66.092 66.092 64.000 2.092 RESID 48 (I): CB 37.947 37.947 38.517 -0.570 RESID 48 (I): H 7.803 7.803 7.409 0.394 RESID 49 (L): N 118.686 118.686 118.360 0.326 RESID 49 (L): HA 4.065 4.065 4.140 -0.075 RESID 49 (L): CA 57.114 57.114 56.575 0.539 RESID 49 (L): CB 41.593 41.593 41.675 -0.082 RESID 49 (L): H 8.671 8.671 7.632 1.039 RESID 50 (G): N 103.264 103.264 106.178 -2.914 RESID 50 (G): CA 44.546 44.546 44.940 -0.394 RESID 50 (G): H 7.422 7.422 7.579 -0.157 RESID 51 (K): N 121.616 121.616 120.768 0.848 RESID 51 (K): HA 4.270 4.270 4.304 -0.034 RESID 51 (K): CA 57.328 57.328 56.962 0.365 RESID 51 (K): CB 34.176 34.176 32.561 1.615 RESID 51 (K): H 7.227 7.227 7.648 -0.421 RESID 52 (T): N 112.472 112.472 112.254 0.218 RESID 52 (T): HA 4.363 4.363 4.687 -0.324 RESID 52 (T): CA 60.280 60.280 59.921 0.359 RESID 52 (T): CB 69.989 69.989 70.803 -0.814 RESID 52 (T): H 8.298 8.298 7.829 0.469 RESID 53 (N): N 118.660 118.660 119.790 -1.130 RESID 53 (N): HA 4.263 4.263 4.468 -0.205 RESID 53 (N): CA 56.566 56.566 55.341 1.225 RESID 53 (N): CB 38.190 38.190 38.194 -0.004 RESID 53 (N): H 8.739 8.739 8.756 -0.017 RESID 54 (K): N 116.241 116.241 118.060 -1.819 RESID 54 (K): HA 4.084 4.084 4.108 -0.024 RESID 54 (K): CA 57.551 57.551 58.117 -0.566 RESID 54 (K): CB 32.378 32.378 32.202 0.176 RESID 54 (K): H 7.949 7.949 7.859 0.090 RESID 55 (Q): N 116.389 116.389 116.673 -0.284 RESID 55 (Q): HA 4.183 4.183 4.293 -0.110 RESID 55 (Q): CA 55.621 55.621 55.850 -0.229 RESID 55 (Q): CB 30.523 30.523 30.117 0.406 RESID 55 (Q): H 7.492 7.492 7.642 -0.150 RESID 56 (L): N 120.014 120.014 122.409 -2.395 RESID 56 (L): HA 4.447 4.447 4.196 0.251 RESID 56 (L): CA 55.325 55.325 55.868 -0.543 RESID 56 (L): CB 43.024 43.024 42.445 0.579 RESID 56 (L): H 7.137 7.137 8.042 -0.905 RESID 57 (T): N 115.673 115.673 117.133 -1.460 RESID 57 (T): HA 4.491 4.491 4.633 -0.142 RESID 57 (T): CA 59.638 59.638 60.135 -0.497 RESID 57 (T): CB 71.233 71.233 70.541 0.692 RESID 57 (T): H 8.986 8.986 7.899 1.087 RESID 58 (R): N 121.180 121.180 121.462 -0.282 RESID 58 (R): HA 3.877 3.877 4.028 -0.151 RESID 58 (R): CA 59.817 59.817 59.477 0.340 RESID 58 (R): CB 29.331 29.331 29.867 -0.536 RESID 58 (R): H 8.783 8.783 8.726 0.057 RESID 59 (S): N 113.863 113.863 113.265 0.598 RESID 59 (S): HA 4.116 4.116 4.112 0.004 RESID 59 (S): CA 60.988 60.988 61.257 -0.269 RESID 59 (S): CB 62.156 62.156 62.464 -0.308 RESID 59 (S): H 8.198 8.198 8.535 -0.337 RESID 60 (D): N 122.780 122.780 121.437 1.343 RESID 60 (D): HA 4.052 4.052 4.544 -0.492 RESID 60 (D): CA 56.538 56.538 56.359 0.179 RESID 60 (D): CB 41.978 41.978 40.925 1.053 RESID 60 (D): H 7.623 7.623 7.678 -0.055 RESID 61 (R): N 117.219 117.219 119.620 -2.401 RESID 61 (R): HA 3.719 3.719 4.111 -0.392 RESID 61 (R): CA 59.537 59.537 59.506 0.031 RESID 61 (R): CB 29.604 29.604 30.584 -0.980 RESID 61 (R): H 7.966 7.966 7.913 0.053 RESID 62 (E): N 118.341 118.341 120.310 -1.969 RESID 62 (E): HA 3.942 3.942 4.083 -0.141 RESID 62 (E): CA 59.036 59.036 59.382 -0.346 RESID 62 (E): CB 29.483 29.483 28.948 0.535 RESID 62 (E): H 7.556 7.556 8.486 -0.930 RESID 63 (V): N 116.650 116.650 116.289 0.361 RESID 63 (V): HA 3.581 3.581 3.385 0.196 RESID 63 (V): CA 64.617 64.617 64.797 -0.180 RESID 63 (V): CB 30.281 30.281 30.744 -0.463 RESID 63 (V): H 7.398 7.398 7.488 -0.090 RESID 64 (L): N 121.502 121.502 122.223 -0.721 RESID 64 (L): HA 3.708 3.708 4.361 -0.653 RESID 64 (L): CA 57.867 57.867 58.350 -0.483 RESID 64 (L): CB 41.936 41.936 41.144 0.792 RESID 64 (L): H 7.889 7.889 7.875 0.014 RESID 65 (D): N 119.200 119.200 118.577 0.623 RESID 65 (D): HA 4.392 4.392 4.407 -0.015 RESID 65 (D): CA 57.262 57.262 57.543 -0.281 RESID 65 (D): CB 39.725 39.725 40.729 -1.004 RESID 65 (D): H 7.846 7.846 7.985 -0.139 RESID 66 (N): N 120.252 120.252 119.051 1.201 RESID 66 (N): HA 4.503 4.503 4.534 -0.031 RESID 66 (N): CA 56.090 56.090 56.090 -0.000 RESID 66 (N): CB 38.019 38.019 38.815 -0.796 RESID 66 (N): H 7.480 7.480 7.574 -0.094 RESID 67 (W): N 122.830 122.830 121.047 1.783 RESID 67 (W): HA 4.499 4.499 4.551 -0.052 RESID 67 (W): CA 58.287 58.287 61.008 -2.721 RESID 67 (W): CB 28.064 28.064 28.861 -0.797 RESID 67 (W): H 8.730 8.730 8.545 0.185 RESID 68 (R): N 120.279 120.279 117.428 2.851 RESID 68 (R): HA 4.843 4.843 4.383 0.460 RESID 68 (R): CA 58.177 58.177 57.969 0.208 RESID 68 (R): CB 28.306 28.306 29.811 -1.504 RESID 68 (R): H 7.976 7.976 8.033 -0.057 RESID 69 (E): N 121.656 121.656 120.861 0.795 RESID 69 (E): HA 4.282 4.282 4.234 0.048 RESID 69 (E): CA 59.305 59.305 59.014 0.291 RESID 69 (E): CB 29.982 29.982 29.207 0.775 RESID 69 (E): H 8.676 8.676 7.743 0.933 RESID 70 (L): N 120.066 120.066 117.673 2.393 RESID 70 (L): HA 4.135 4.135 4.295 -0.160 RESID 70 (L): CA 58.001 58.001 58.233 -0.232 RESID 70 (L): CB 42.370 42.370 41.285 1.085 RESID 70 (L): H 7.963 7.963 8.148 -0.185 RESID 71 (E): N 118.326 118.326 120.107 -1.781 RESID 71 (E): HA 3.565 3.565 4.280 -0.716 RESID 71 (E): CA 59.318 59.318 59.523 -0.205 RESID 71 (E): CB 30.170 30.170 30.372 -0.202 RESID 71 (E): H 8.278 8.278 8.204 0.074 RESID 72 (M): N 117.881 117.881 114.454 3.427 RESID 72 (M): HA 4.163 4.163 4.634 -0.471 RESID 72 (M): CA 57.906 57.906 57.477 0.429 RESID 72 (M): CB 32.006 32.006 33.027 -1.021 RESID 72 (M): H 7.966 7.966 7.742 0.224 RESID 73 (K): N 119.844 119.844 119.555 0.289 RESID 73 (K): HA 4.057 4.057 4.266 -0.209 RESID 73 (K): CA 58.117 58.117 57.871 0.246 RESID 73 (K): CB 32.393 32.393 32.512 -0.119 RESID 73 (K): H 7.959 7.959 7.728 0.231 RESID 74 (A): N 120.588 120.588 119.604 0.984 RESID 74 (A): HA 4.017 4.017 4.297 -0.280 RESID 74 (A): CA 53.110 53.110 52.070 1.040 RESID 74 (A): CB 18.496 18.496 19.109 -0.613 RESID 74 (A): H 7.504 7.504 7.506 -0.002 RESID 75 (R): N 111.895 111.895 116.954 -5.059 RESID 75 (R): HA 3.805 3.805 3.914 -0.109 RESID 75 (R): CA 57.373 57.373 57.389 -0.016 RESID 75 (R): CB 27.396 27.396 27.744 -0.348 RESID 75 (R): H 7.550 7.550 7.799 -0.249 RESID 76 (K): N 114.585 114.585 118.295 -3.710 RESID 76 (K): HA 4.114 4.114 4.306 -0.192 RESID 76 (K): CA 55.502 55.502 56.098 -0.596 RESID 76 (K): CB 32.276 32.276 35.039 -2.763 RESID 76 (K): H 7.810 7.810 8.159 -0.349 RESID 77 (R): N 119.199 119.199 124.187 -4.988 RESID 77 (R): HA 4.048 4.048 4.223 -0.175 RESID 77 (R): CA 55.690 55.690 55.544 0.146 RESID 77 (R): CB 30.476 30.476 29.608 0.869 RESID 77 (R): H 7.916 7.916 8.493 -0.577 RESID 78 (L): HA 4.163 4.163 4.153 0.010 RESID 80 (T): N 110.230 110.230 113.341 -3.111 RESID 80 (T): HA 4.526 4.526 4.242 0.284 RESID 80 (T): CA 58.081 58.081 61.294 -3.213 RESID 80 (T): CB 67.980 67.980 69.564 -1.584 RESID 80 (T): H 6.530 6.530 7.517 -0.987 RESID 81 (T): N 114.552 114.552 115.311 -0.759 RESID 81 (T): HA 4.260 4.260 3.774 0.486 RESID 81 (T): CA 61.767 61.767 62.413 -0.646 RESID 81 (T): CB 68.383 68.383 69.266 -0.883 RESID 81 (T): H 7.674 7.674 8.164 -0.490 RESID 82 (L): N 127.155 127.155 123.827 3.328 RESID 82 (L): HA 3.992 3.992 4.188 -0.196 RESID 82 (L): CA 52.714 52.714 53.678 -0.964 RESID 82 (L): CB 39.378 39.378 40.830 -1.452 RESID 82 (L): H 8.465 8.465 7.542 0.923 RESID 83 (F): N 113.552 113.552 117.199 -3.647 RESID 83 (F): HA 5.922 5.922 5.644 0.278 RESID 83 (F): CA 53.664 53.664 53.679 -0.015 RESID 83 (F): CB 43.049 43.049 41.565 1.484 RESID 83 (F): H 6.370 6.370 7.005 -0.635 RESID 84 (F): N 116.628 116.628 115.987 0.641 RESID 84 (F): HA 5.275 5.275 5.113 0.162 RESID 84 (F): CA 55.351 55.351 56.510 -1.159 RESID 84 (F): CB 42.823 42.823 41.580 1.244 RESID 84 (F): H 9.579 9.579 7.745 1.834 RESID 85 (I): N 113.827 113.827 115.526 -1.699 RESID 85 (I): HA 5.142 5.142 5.111 0.031 RESID 85 (I): CA 59.286 59.286 59.487 -0.201 RESID 85 (I): CB 41.287 41.287 40.733 0.554 RESID 85 (I): H 9.410 9.410 8.298 1.112 RESID 86 (E): N 124.724 124.724 125.214 -0.490 RESID 86 (E): HA 3.625 3.625 4.238 -0.613 RESID 86 (E): CA 60.716 60.716 59.995 0.721 RESID 86 (E): CB 29.010 29.010 29.704 -0.694 RESID 86 (E): H 9.957 9.957 8.677 1.280 RESID 87 (T): N 106.336 106.336 112.585 -6.249 RESID 87 (T): HA 3.695 3.695 4.178 -0.483 RESID 87 (T): CA 63.680 63.680 65.038 -1.358 RESID 87 (T): CB 67.530 67.530 68.276 -0.746 RESID 87 (T): H 7.659 7.659 8.133 -0.474 RESID 88 (D): N 119.814 119.814 119.642 0.172 RESID 88 (D): HA 4.214 4.214 4.909 -0.695 RESID 88 (D): CA 56.498 56.498 54.252 2.246 RESID 88 (D): CB 41.081 41.081 42.249 -1.168 RESID 88 (D): H 7.605 7.605 7.829 -0.224 RESID 89 (I): N 113.246 113.246 118.334 -5.088 RESID 89 (I): HA 3.814 3.814 4.427 -0.613 RESID 89 (I): CA 58.507 58.507 61.811 -3.304 RESID 89 (I): CB 36.800 36.800 40.084 -3.284 RESID 89 (I): H 6.538 6.538 7.538 -1.000 RESID 90 (R): N 119.499 119.499 123.411 -3.912 RESID 90 (R): HA 3.616 3.616 4.166 -0.550 RESID 90 (R): CA 62.065 62.065 61.389 0.676 RESID 90 (R): CB 28.893 28.893 28.442 0.451 RESID 90 (R): H 7.721 7.721 8.725 -1.004 RESID 92 (M): N 113.492 113.492 116.603 -3.111 RESID 92 (M): HA 4.175 4.175 4.473 -0.298 RESID 92 (M): CA 55.799 55.799 56.234 -0.435 RESID 92 (M): CB 33.950 33.950 34.244 -0.294 RESID 92 (M): H 7.549 7.549 7.846 -0.297 RESID 93 (L): N 117.943 117.943 118.369 -0.426 RESID 93 (L): HA 4.434 4.434 4.192 0.242 RESID 93 (L): CA 52.855 52.855 56.354 -3.499 RESID 93 (L): CB 42.859 42.859 42.263 0.596 RESID 93 (L): H 7.297 7.297 7.475 -0.178 RESID 94 (Q): N 121.536 121.536 116.671 4.865 RESID 94 (Q): HA 4.168 4.168 4.405 -0.237 RESID 94 (Q): CA 56.091 56.091 55.056 1.035 RESID 94 (Q): CB 29.163 29.163 31.655 -2.492 RESID 94 (Q): H 8.675 8.675 8.265 0.410 RESID 95 (D): N 123.380 123.380 125.605 -2.225 RESID 95 (D): HA 3.884 3.884 4.426 -0.542 RESID 95 (D): CA 58.493 58.493 56.538 1.955 RESID 95 (D): CB 40.180 40.180 40.970 -0.790 RESID 95 (D): H 8.804 8.804 8.862 -0.058 RESID 96 (R): N 115.337 115.337 114.903 0.434 RESID 96 (R): HA 4.089 4.089 4.462 -0.373 RESID 96 (R): CA 57.807 57.807 56.090 1.717 RESID 96 (R): CB 29.431 29.431 30.108 -0.677 RESID 96 (R): H 8.652 8.652 7.877 0.775 RESID 97 (L): N 118.485 118.485 121.100 -2.615 RESID 97 (L): HA 4.390 4.390 4.180 0.210 RESID 97 (L): CA 54.411 54.411 55.365 -0.954 RESID 97 (L): CB 44.094 44.094 42.661 1.433 RESID 97 (L): H 7.776 7.776 7.568 0.208 RESID 98 (R): N 119.863 119.863 115.270 4.593 RESID 98 (R): HA 3.909 3.909 4.045 -0.136 RESID 98 (R): CA 62.291 62.291 56.710 5.581 RESID 98 (R): CB 27.825 27.825 28.392 -0.567 RESID 98 (R): H 7.553 7.553 7.754 -0.201 RESID 100 (S): N 111.387 111.387 117.148 -5.761 RESID 100 (S): HA 4.360 4.360 4.383 -0.023 RESID 100 (S): CA 59.923 59.923 59.721 0.202 RESID 100 (S): CB 63.304 63.304 64.213 -0.909 RESID 100 (S): H 7.616 7.616 8.629 -1.013 RESID 101 (F): N 123.367 123.367 123.351 0.016 RESID 101 (F): HA 3.706 3.706 4.074 -0.368 RESID 101 (F): CA 62.716 62.716 61.300 1.416 RESID 101 (F): CB 38.645 38.645 38.574 0.071 RESID 101 (F): H 7.722 7.722 8.294 -0.572 RESID 102 (A): N 117.466 117.466 117.869 -0.403 RESID 102 (A): HA 3.876 3.876 4.101 -0.225 RESID 102 (A): CA 54.538 54.538 54.625 -0.087 RESID 102 (A): CB 18.130 18.130 18.391 -0.261 RESID 102 (A): H 8.525 8.525 8.802 -0.277 RESID 103 (K): N 115.077 115.077 116.565 -1.488 RESID 103 (K): HA 4.065 4.065 4.268 -0.203 RESID 103 (K): CA 56.736 56.736 56.782 -0.046 RESID 103 (K): CB 32.047 32.047 33.144 -1.097 RESID 103 (K): H 7.000 7.000 7.975 -0.975 RESID 104 (A): N 119.948 119.948 122.139 -2.191 RESID 104 (A): HA 3.808 3.808 4.314 -0.506 RESID 104 (A): CA 53.999 53.999 53.552 0.447 RESID 104 (A): CB 17.915 17.915 18.658 -0.743 RESID 104 (A): H 7.955 7.955 7.726 0.229 RESID 105 (I): N 116.011 116.011 120.348 -4.337 RESID 105 (I): HA 3.449 3.449 3.937 -0.488 RESID 105 (I): CA 64.199 64.199 65.178 -0.979 RESID 105 (I): CB 32.997 32.997 35.070 -2.073 RESID 105 (I): H 7.030 7.030 8.584 -1.554 RESID 106 (P): HA 4.033 4.033 4.492 -0.459 RESID 106 (P): CA 65.922 65.922 65.841 0.081 RESID 106 (P): CB 30.963 30.963 30.951 0.012 RESID 107 (C): N 115.533 115.533 115.533 0.000 RESID 107 (C): HA 3.874 3.874 4.495 -0.622 RESID 107 (C): CA 61.937 61.937 61.197 0.740 RESID 107 (C): CB 26.904 26.904 26.555 0.349 RESID 107 (C): H 6.558 6.558 7.980 -1.422 RESID 108 (L): HA 3.853 3.853 4.376 -0.523 RESID 109 (R): N 120.576 120.576 118.101 2.475 RESID 109 (R): HA 4.392 4.392 4.314 0.078 RESID 109 (R): CA 58.461 58.461 58.409 0.052 RESID 109 (R): CB 30.267 30.267 29.640 0.627 RESID 109 (R): H 8.507 8.507 7.876 0.631 RESID 110 (H): N 122.218 122.218 121.667 0.551 RESID 110 (H): HA 4.086 4.086 4.339 -0.253 RESID 110 (H): CA 60.758 60.758 59.213 1.545 RESID 110 (H): CB 30.895 30.895 29.756 1.139 RESID 110 (H): H 7.998 7.998 8.382 -0.384 RESID 111 (I): N 105.612 105.612 109.781 -4.169 RESID 111 (I): HA 4.330 4.330 4.150 0.180 RESID 111 (I): CA 60.593 60.593 60.631 -0.038 RESID 111 (I): CB 36.950 36.950 38.399 -1.449 RESID 111 (I): H 6.904 6.904 7.131 -0.227 RESID 112 (R): N 114.782 114.782 117.867 -3.085 RESID 112 (R): HA 3.901 3.901 4.089 -0.188 RESID 112 (R): CA 57.315 57.315 56.858 0.457 RESID 112 (R): CB 26.240 26.240 28.101 -1.861 RESID 112 (R): H 7.660 7.660 7.966 -0.306 RESID 113 (R): N 114.996 114.996 117.854 -2.858 RESID 113 (R): HA 4.250 4.250 4.473 -0.223 RESID 113 (R): CA 55.654 55.654 56.457 -0.803 RESID 113 (R): CB 33.122 33.122 33.039 0.083 RESID 113 (R): H 8.149 8.149 7.741 0.408 RESID 114 (I): N 112.019 112.019 111.045 0.974 RESID 114 (I): HA 4.874 4.874 5.007 -0.133 RESID 114 (I): CA 56.602 56.602 59.319 -2.716 RESID 114 (I): CB 42.400 42.400 41.661 0.739 RESID 114 (I): H 6.810 6.810 7.338 -0.528 RESID 115 (R): N 122.894 122.894 118.799 4.095 RESID 115 (R): HA 4.357 4.357 4.708 -0.351 RESID 115 (R): CA 54.112 54.112 54.384 -0.272 RESID 115 (R): CB 33.058 33.058 35.023 -1.964 RESID 115 (R): H 8.822 8.822 8.191 0.631 RESID 116 (E): N 118.962 118.962 118.752 0.210 RESID 116 (E): HA 5.315 5.315 4.843 0.472 RESID 116 (E): CA 53.102 53.102 54.532 -1.430 RESID 116 (E): CB 34.934 34.934 31.711 3.223 RESID 116 (E): H 8.329 8.329 8.315 0.014 RESID 117 (E): N 124.627 124.627 125.338 -0.711 RESID 117 (E): HA 4.531 4.531 4.643 -0.112 RESID 117 (E): CA 55.112 55.112 54.989 0.123 RESID 117 (E): CB 33.333 33.333 31.880 1.453 RESID 117 (E): H 9.028 9.028 8.385 0.643 RESID 118 (R): N 127.916 127.916 126.632 1.284 RESID 118 (R): HA 4.612 4.612 4.409 0.203 RESID 118 (R): CA 55.793 55.793 55.861 -0.068 RESID 118 (R): CB 30.141 30.141 29.296 0.846 RESID 118 (R): H 8.952 8.952 8.550 0.402 RESID 119 (C): N 126.785 126.785 125.942 0.843 RESID 119 (C): HA 4.658 4.658 4.598 0.060 RESID 119 (C): CA 56.448 56.448 58.740 -2.292 RESID 119 (C): CB 28.192 28.192 28.200 -0.008 RESID 119 (C): H 8.831 8.831 8.161 0.670 RESID 120 (G): N 117.456 117.456 114.506 2.950 RESID 120 (G): CA 44.512 44.512 45.110 -0.598 RESID 120 (G): H 8.873 8.873 8.440 0.433 RESID 122 (L): N 121.777 121.777 118.620 3.157 RESID 122 (L): HA 4.438 4.438 4.464 -0.026 RESID 122 (L): CA 53.609 53.609 53.870 -0.261 RESID 122 (L): CB 44.979 44.979 46.406 -1.427 RESID 122 (L): H 7.270 7.270 7.769 -0.499 RESID 123 (T): N 118.668 118.668 113.731 4.937 RESID 123 (T): HA 4.407 4.407 4.640 -0.233 RESID 123 (T): CA 61.769 61.769 61.597 0.172 RESID 123 (T): CB 69.263 69.263 70.082 -0.819 RESID 123 (T): H 7.649 7.649 8.041 -0.392 RESID 124 (F): N 125.265 125.265 124.061 1.204 RESID 124 (F): HA 4.271 4.271 5.053 -0.782 RESID 124 (F): CA 56.587 56.587 55.268 1.319 RESID 124 (F): CB 42.028 42.028 41.485 0.543 RESID 124 (F): H 8.553 8.553 8.238 0.315 RESID 125 (Y): N 118.544 118.544 116.417 2.127 RESID 125 (Y): HA 5.286 5.286 4.679 0.607 RESID 125 (Y): CA 55.750 55.750 56.457 -0.707 RESID 125 (Y): CB 40.118 40.118 40.414 -0.296 RESID 125 (Y): H 8.616 8.616 7.966 0.650 RESID 126 (Y): N 115.848 115.848 118.458 -2.610 RESID 126 (Y): HA 5.260 5.260 5.431 -0.171 RESID 126 (Y): CA 53.928 53.928 53.092 0.836 RESID 126 (Y): CB 37.942 37.942 39.679 -1.737 RESID 126 (Y): H 8.357 8.357 7.546 0.811 RESID 127 (P): HA 4.622 4.622 4.516 0.106 RESID 127 (P): CA 62.929 62.929 62.839 0.090 RESID 128 (G): N 108.039 108.039 115.005 -6.966 RESID 128 (G): CA 44.707 44.707 45.499 -0.792 RESID 128 (G): H 7.730 7.730 8.076 -0.346 RESID 129 (S): N 114.228 114.228 117.320 -3.092 RESID 129 (S): HA 4.438 4.438 4.201 0.237 RESID 129 (S): CA 57.566 57.566 59.890 -2.324 RESID 129 (S): CB 63.772 63.772 63.647 0.125 RESID 129 (S): H 8.102 8.102 8.934 -0.832 N HA C CA CB H RESID 4 (I): 1.638 -0.541 ----- 1.947 -1.194 -0.226 RESID 5 (R): 1.561 0.309 ----- -2.842 -0.435 -0.395 RESID 6 (I): 9.712 -0.698 ----- 1.778 -1.312 0.281 RESID 7 (V): 4.246 -0.504 ----- -0.419 -1.457 1.163 RESID 9 (Q): 0.984 -0.326 ----- -0.370 0.941 -0.053 RESID 10 (I): 9.756 -0.466 ----- 0.310 -2.506 1.875 RESID 11 (T): ----- 0.024 ----- -0.544 1.099 ----- RESID 12 (D): 0.887 -0.276 ----- 0.277 0.180 0.101 RESID 13 (E): -0.532 -0.379 ----- 1.173 -0.519 -0.167 RESID 14 (E): 0.248 -0.315 ----- 0.902 1.569 0.085 RESID 15 (F): 0.766 -0.540 ----- 0.065 0.173 -0.060 RESID 16 (K): -1.098 -0.088 ----- -0.059 1.064 -0.032 RESID 17 (T): -3.159 0.037 ----- -1.621 0.584 0.152 RESID 18 (I): 0.387 -0.885 ----- 1.115 -0.862 -0.222 RESID 20 (K): 3.231 -0.231 ----- 0.196 -0.090 -0.224 RESID 21 (Y): -2.908 0.041 ----- -1.301 -1.518 -0.349 RESID 22 (Q): 3.051 -0.376 ----- -0.000 -0.293 -1.248 RESID 23 (L): 0.538 -0.209 ----- -0.198 1.272 -0.514 RESID 24 (G): -3.401 ----- ----- 0.236 ----- -0.708 RESID 25 (R): 3.187 -0.269 ----- 0.437 -0.441 0.711 RESID 26 (L): 0.234 -0.208 ----- 2.003 -1.036 0.520 RESID 27 (T): -3.901 0.043 ----- -1.901 ----- -0.795 RESID 28 (L): 0.695 -0.299 ----- -0.954 -1.671 0.336 RESID 29 (E): -1.345 -0.077 ----- 0.453 -0.370 -0.355 RESID 30 (M): 1.562 -0.081 ----- 0.179 -0.558 -0.120 RESID 31 (M): 0.135 -0.168 ----- -0.312 0.005 0.055 RESID 32 (N): -2.937 0.565 ----- -2.666 -1.590 0.176 RESID 33 (E): 5.884 0.050 ----- 0.853 0.073 -0.058 RESID 34 (I): -0.923 -0.144 ----- 0.791 0.023 0.265 RESID 35 (V): 0.732 -0.047 ----- -0.678 0.252 0.262 RESID 36 (S): 0.126 -0.002 ----- -0.085 -0.512 0.447 RESID 37 (K): -3.466 0.117 ----- -1.452 -1.937 -0.371 RESID 38 (M): 3.572 -0.247 ----- 0.297 0.229 -0.259 RESID 39 (D): -0.491 -0.359 ----- 1.612 2.438 0.543 RESID 40 (D): -2.725 -0.189 ----- -0.057 0.252 0.765 RESID 41 (F): -0.400 -0.253 ----- 1.269 0.383 0.466 RESID 42 (L): -1.896 -0.368 ----- -0.537 0.346 -0.108 RESID 43 (M): 2.798 -0.118 ----- -1.444 -1.833 0.987 RESID 44 (K): 3.277 -0.232 ----- 0.117 -0.717 -0.176 RESID 46 (S): -0.024 -0.365 ----- 0.130 -0.488 0.363 RESID 47 (K): -1.212 -0.470 ----- 0.661 0.012 0.138 RESID 48 (I): 1.725 -0.472 ----- 2.092 -0.570 0.394 RESID 49 (L): 0.326 -0.075 ----- 0.539 -0.082 1.039 RESID 50 (G): -2.914 ----- ----- -0.394 ----- -0.157 RESID 51 (K): 0.848 -0.034 ----- 0.365 1.615 -0.421 RESID 52 (T): 0.218 -0.324 ----- 0.359 -0.814 0.469 RESID 53 (N): -1.130 -0.205 ----- 1.225 -0.004 -0.017 RESID 54 (K): -1.819 -0.024 ----- -0.566 0.176 0.090 RESID 55 (Q): -0.284 -0.110 ----- -0.229 0.406 -0.150 RESID 56 (L): -2.395 0.251 ----- -0.543 0.579 -0.905 RESID 57 (T): -1.460 -0.142 ----- -0.497 0.692 1.087 RESID 58 (R): -0.282 -0.151 ----- 0.340 -0.536 0.057 RESID 59 (S): 0.598 0.004 ----- -0.269 -0.308 -0.337 RESID 60 (D): 1.343 -0.492 ----- 0.179 1.053 -0.055 RESID 61 (R): -2.401 -0.392 ----- 0.031 -0.980 0.053 RESID 62 (E): -1.969 -0.141 ----- -0.346 0.535 -0.930 RESID 63 (V): 0.361 0.196 ----- -0.180 -0.463 -0.090 RESID 64 (L): -0.721 -0.653 ----- -0.483 0.792 0.014 RESID 65 (D): 0.623 -0.015 ----- -0.281 -1.004 -0.139 RESID 66 (N): 1.201 -0.031 ----- -0.000 -0.796 -0.094 RESID 67 (W): 1.783 -0.052 ----- -2.721 -0.797 0.185 RESID 68 (R): 2.851 0.460 ----- 0.208 -1.504 -0.057 RESID 69 (E): 0.795 0.048 ----- 0.291 0.775 0.933 RESID 70 (L): 2.393 -0.160 ----- -0.232 1.085 -0.185 RESID 71 (E): -1.781 -0.716 ----- -0.205 -0.202 0.074 RESID 72 (M): 3.427 -0.471 ----- 0.429 -1.021 0.224 RESID 73 (K): 0.289 -0.209 ----- 0.246 -0.119 0.231 RESID 74 (A): 0.984 -0.280 ----- 1.040 -0.613 -0.002 RESID 75 (R): -5.059 -0.109 ----- -0.016 -0.348 -0.249 RESID 76 (K): -3.710 -0.192 ----- -0.596 -2.763 -0.349 RESID 77 (R): -4.988 -0.175 ----- 0.146 0.869 -0.577 RESID 78 (L): ----- 0.010 ----- ----- ----- ----- RESID 80 (T): -3.111 0.284 ----- -3.213 -1.584 -0.987 RESID 81 (T): -0.759 0.486 ----- -0.646 -0.883 -0.490 RESID 82 (L): 3.328 -0.196 ----- -0.964 -1.452 0.923 RESID 83 (F): -3.647 0.278 ----- -0.015 1.484 -0.635 RESID 84 (F): 0.641 0.162 ----- -1.159 1.244 1.834 RESID 85 (I): -1.699 0.031 ----- -0.201 0.554 1.112 RESID 86 (E): -0.490 -0.613 ----- 0.721 -0.694 1.280 RESID 87 (T): -6.249 -0.483 ----- -1.358 -0.746 -0.474 RESID 88 (D): 0.172 -0.695 ----- 2.246 -1.168 -0.224 RESID 89 (I): -5.088 -0.613 ----- -3.304 -3.284 -1.000 RESID 90 (R): -3.912 -0.550 ----- 0.676 0.451 -1.004 RESID 92 (M): -3.111 -0.298 ----- -0.435 -0.294 -0.297 RESID 93 (L): -0.426 0.242 ----- -3.499 0.596 -0.178 RESID 94 (Q): 4.865 -0.237 ----- 1.035 -2.492 0.410 RESID 95 (D): -2.225 -0.542 ----- 1.955 -0.790 -0.058 RESID 96 (R): 0.434 -0.373 ----- 1.717 -0.677 0.775 RESID 97 (L): -2.615 0.210 ----- -0.954 1.433 0.208 RESID 98 (R): 4.593 -0.136 ----- 5.581 -0.567 -0.201 RESID 100 (S): -5.761 -0.023 ----- 0.202 -0.909 -1.013 RESID 101 (F): 0.016 -0.368 ----- 1.416 0.071 -0.572 RESID 102 (A): -0.403 -0.225 ----- -0.087 -0.261 -0.277 RESID 103 (K): -1.488 -0.203 ----- -0.046 -1.097 -0.975 RESID 104 (A): -2.191 -0.506 ----- 0.447 -0.743 0.229 RESID 105 (I): -4.337 -0.488 ----- -0.979 -2.073 -1.554 RESID 106 (P): ----- -0.459 ----- 0.081 0.012 ----- RESID 107 (C): 0.000 -0.622 ----- 0.740 0.349 -1.422 RESID 108 (L): ----- -0.523 ----- ----- ----- ----- RESID 109 (R): 2.475 0.078 ----- 0.052 0.627 0.631 RESID 110 (H): 0.551 -0.253 ----- 1.545 1.139 -0.384 RESID 111 (I): -4.169 0.180 ----- -0.038 -1.449 -0.227 RESID 112 (R): -3.085 -0.188 ----- 0.457 -1.861 -0.306 RESID 113 (R): -2.858 -0.223 ----- -0.803 0.083 0.408 RESID 114 (I): 0.974 -0.133 ----- -2.716 0.739 -0.528 RESID 115 (R): 4.095 -0.351 ----- -0.272 -1.964 0.631 RESID 116 (E): 0.210 0.472 ----- -1.430 3.223 0.014 RESID 117 (E): -0.711 -0.112 ----- 0.123 1.453 0.643 RESID 118 (R): 1.284 0.203 ----- -0.068 0.846 0.402 RESID 119 (C): 0.843 0.060 ----- -2.292 -0.008 0.670 RESID 120 (G): 2.950 ----- ----- -0.598 ----- 0.433 RESID 122 (L): 3.157 -0.026 ----- -0.261 -1.427 -0.499 RESID 123 (T): 4.937 -0.233 ----- 0.172 -0.819 -0.392 RESID 124 (F): 1.204 -0.782 ----- 1.319 0.543 0.315 RESID 125 (Y): 2.127 0.607 ----- -0.707 -0.296 0.650 RESID 126 (Y): -2.610 -0.171 ----- 0.836 -1.737 0.811 RESID 127 (P): ----- 0.106 ----- 0.090 ----- ----- RESID 128 (G): -6.966 ----- ----- -0.792 ----- -0.346 RESID 129 (S): -3.092 0.237 ----- -2.324 0.125 -0.832 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 115 Average Difference: 0.114 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 124 Average Difference: 0.161 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 118 Average Difference: 0.066 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 112 Average Difference: 0.262 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 115 Average Difference: -0.009 +/- 0.611 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 120.360 0.403 RESID 3 (D): HA 4.487 4.487 4.821 -0.334 RESID 3 (D): CA 54.131 54.131 53.517 0.614 RESID 3 (D): CB 40.887 40.887 40.693 0.194 RESID 3 (D): H 8.327 8.327 8.547 -0.220 RESID 4 (I): N 121.147 121.147 120.070 1.077 RESID 4 (I): HA 4.045 4.045 4.510 -0.465 RESID 4 (I): CA 60.723 60.723 59.348 1.375 RESID 4 (I): CB 38.460 38.460 39.737 -1.277 RESID 4 (I): H 7.971 7.971 8.167 -0.196 RESID 5 (R): N 123.685 123.685 122.065 1.620 RESID 5 (R): HA 4.471 4.471 4.163 0.308 RESID 5 (R): CA 54.419 54.419 56.990 -2.571 RESID 5 (R): CB 30.142 30.142 30.610 -0.468 RESID 5 (R): H 8.067 8.067 8.446 -0.379 RESID 6 (I): N 124.881 124.881 116.111 8.770 RESID 6 (I): HA 3.783 3.783 4.504 -0.721 RESID 6 (I): CA 63.441 63.441 61.591 1.850 RESID 6 (I): CB 38.184 38.184 39.871 -1.687 RESID 6 (I): H 9.083 9.083 8.940 0.143 RESID 7 (V): N 120.527 120.527 116.864 3.663 RESID 7 (V): HA 4.091 4.091 4.607 -0.516 RESID 7 (V): CA 58.665 58.665 58.765 -0.100 RESID 7 (V): CB 31.692 31.692 32.846 -1.154 RESID 7 (V): H 9.067 9.067 7.974 1.093 RESID 9 (Q): N 120.479 120.479 117.810 2.669 RESID 9 (Q): HA 3.860 3.860 4.317 -0.457 RESID 9 (Q): CA 55.899 55.899 55.535 0.364 RESID 9 (Q): CB 29.822 29.822 29.197 0.625 RESID 9 (Q): H 8.305 8.305 8.281 0.024 RESID 10 (I): N 125.746 125.746 117.288 8.458 RESID 10 (I): HA 4.050 4.050 4.537 -0.487 RESID 10 (I): CA 60.287 60.287 59.983 0.304 RESID 10 (I): CB 37.150 37.150 39.539 -2.389 RESID 10 (I): H 10.040 10.040 8.191 1.849 RESID 11 (T): HA 4.459 4.459 4.523 -0.064 RESID 11 (T): CA 60.124 60.124 60.128 -0.004 RESID 11 (T): CB 71.036 71.036 70.280 0.756 RESID 12 (D): N 121.634 121.634 121.059 0.575 RESID 12 (D): HA 4.233 4.233 4.515 -0.282 RESID 12 (D): CA 57.791 57.791 57.537 0.254 RESID 12 (D): CB 40.845 40.845 40.583 0.262 RESID 12 (D): H 8.892 8.892 8.800 0.092 RESID 13 (E): N 117.207 117.207 117.643 -0.436 RESID 13 (E): HA 3.849 3.849 4.176 -0.327 RESID 13 (E): CA 59.683 59.683 58.553 1.130 RESID 13 (E): CB 29.155 29.155 29.571 -0.416 RESID 13 (E): H 8.421 8.421 8.581 -0.160 RESID 14 (E): N 118.579 118.579 116.976 1.603 RESID 14 (E): HA 3.977 3.977 4.427 -0.450 RESID 14 (E): CA 58.493 58.493 56.881 1.612 RESID 14 (E): CB 31.415 31.415 30.335 1.080 RESID 14 (E): H 7.647 7.647 7.763 -0.116 RESID 15 (F): N 122.867 122.867 122.315 0.552 RESID 15 (F): HA 3.845 3.845 4.272 -0.427 RESID 15 (F): CA 61.006 61.006 61.283 -0.277 RESID 15 (F): CB 39.857 39.857 39.424 0.433 RESID 15 (F): H 8.823 8.823 8.952 -0.129 RESID 16 (K): N 115.192 115.192 116.297 -1.105 RESID 16 (K): HA 3.963 3.963 4.087 -0.124 RESID 16 (K): CA 58.086 58.086 57.620 0.466 RESID 16 (K): CB 32.608 32.608 31.214 1.394 RESID 16 (K): H 7.742 7.742 7.691 0.051 RESID 17 (T): N 108.709 108.709 114.355 -5.646 RESID 17 (T): HA 4.269 4.269 4.239 0.030 RESID 17 (T): CA 61.767 61.767 63.372 -1.605 RESID 17 (T): CB 69.956 69.956 69.206 0.750 RESID 17 (T): H 7.518 7.518 7.781 -0.263 RESID 18 (I): N 124.707 124.707 121.563 3.144 RESID 18 (I): HA 3.612 3.612 4.414 -0.802 RESID 18 (I): CA 59.401 59.401 57.468 1.933 RESID 18 (I): CB 38.283 38.283 39.656 -1.373 RESID 18 (I): H 7.063 7.063 7.145 -0.082 RESID 20 (K): N 124.646 124.646 120.990 3.656 RESID 20 (K): HA 3.709 3.709 3.925 -0.216 RESID 20 (K): CA 59.180 59.180 58.954 0.226 RESID 20 (K): CB 31.439 31.439 31.539 -0.100 RESID 20 (K): H 8.639 8.639 8.836 -0.197 RESID 21 (Y): N 115.093 115.093 117.661 -2.568 RESID 21 (Y): HA 4.314 4.314 4.284 0.030 RESID 21 (Y): CA 58.914 58.914 60.136 -1.222 RESID 21 (Y): CB 36.177 36.177 37.702 -1.525 RESID 21 (Y): H 7.897 7.897 8.258 -0.361 RESID 22 (Q): N 119.745 119.745 116.406 3.339 RESID 22 (Q): HA 3.926 3.926 4.310 -0.384 RESID 22 (Q): CA 56.606 56.606 56.316 0.290 RESID 22 (Q): CB 29.465 29.465 29.879 -0.414 RESID 22 (Q): H 6.759 6.759 7.901 -1.142 RESID 23 (L): N 118.619 118.619 119.468 -0.849 RESID 23 (L): HA 3.852 3.852 4.033 -0.181 RESID 23 (L): CA 56.569 56.569 56.896 -0.327 RESID 23 (L): CB 43.590 43.590 42.554 1.036 RESID 23 (L): H 7.115 7.115 7.676 -0.561 RESID 24 (G): N 103.606 103.606 105.497 -1.891 RESID 24 (G): CA 46.923 46.923 44.948 1.975 RESID 24 (G): H 7.541 7.541 7.844 -0.303 RESID 25 (R): N 126.033 126.033 117.972 8.061 RESID 25 (R): HA 4.280 4.280 3.925 0.355 RESID 25 (R): CA 55.373 55.373 57.208 -1.835 RESID 25 (R): CB 29.946 29.946 29.610 0.336 RESID 25 (R): H 8.850 8.850 8.527 0.323 RESID 26 (L): N 121.287 121.287 119.064 2.223 RESID 26 (L): HA 4.258 4.258 4.364 -0.106 RESID 26 (L): CA 56.596 56.596 55.369 1.227 RESID 26 (L): CB 42.745 42.745 43.980 -1.235 RESID 26 (L): H 8.017 8.017 7.809 0.208 RESID 27 (T): N 110.943 110.943 112.670 -1.727 RESID 27 (T): HA 4.626 4.626 4.464 0.162 RESID 27 (T): CA 58.272 58.272 60.371 -2.099 RESID 27 (T): H 7.129 7.129 7.803 -0.674 RESID 28 (L): N 124.601 124.601 123.107 1.494 RESID 28 (L): HA 3.227 3.227 3.508 -0.281 RESID 28 (L): CA 57.834 57.834 59.137 -1.303 RESID 28 (L): CB 39.912 39.912 41.546 -1.634 RESID 28 (L): H 8.404 8.404 7.949 0.455 RESID 29 (E): N 117.021 117.021 118.484 -1.463 RESID 29 (E): HA 3.886 3.886 3.940 -0.054 RESID 29 (E): CA 59.967 59.967 59.541 0.426 RESID 29 (E): CB 28.813 28.813 29.159 -0.346 RESID 29 (E): H 8.361 8.361 8.663 -0.302 RESID 30 (M): N 119.159 119.159 118.273 0.886 RESID 30 (M): HA 3.999 3.999 4.313 -0.314 RESID 30 (M): CA 58.946 58.946 58.909 0.037 RESID 30 (M): CB 31.941 31.941 32.888 -0.947 RESID 30 (M): H 7.541 7.541 7.590 -0.049 RESID 31 (M): N 117.316 117.316 117.234 0.082 RESID 31 (M): HA 3.833 3.833 3.988 -0.155 RESID 31 (M): CA 58.966 58.966 59.454 -0.488 RESID 31 (M): CB 32.253 32.253 32.352 -0.099 RESID 31 (M): H 8.310 8.310 8.100 0.210 RESID 32 (N): N 116.639 116.639 119.279 -2.640 RESID 32 (N): HA 4.958 4.958 4.400 0.558 RESID 32 (N): CA 54.275 54.275 57.008 -2.733 RESID 32 (N): CB 36.915 36.915 38.688 -1.772 RESID 32 (N): H 8.728 8.728 8.590 0.138 RESID 33 (E): N 125.338 125.338 118.573 6.765 RESID 33 (E): HA 4.186 4.186 4.179 0.007 RESID 33 (E): CA 59.511 59.511 58.811 0.700 RESID 33 (E): CB 29.228 29.228 29.324 -0.096 RESID 33 (E): H 7.918 7.918 7.875 0.043 RESID 34 (I): N 119.962 119.962 121.588 -1.626 RESID 34 (I): HA 3.471 3.471 3.655 -0.184 RESID 34 (I): CA 65.794 65.794 65.047 0.747 RESID 34 (I): CB 37.922 37.922 37.972 -0.050 RESID 34 (I): H 7.576 7.576 7.425 0.151 RESID 35 (V): N 119.021 119.021 118.397 0.624 RESID 35 (V): HA 3.575 3.575 3.709 -0.134 RESID 35 (V): CA 66.145 66.145 65.799 0.346 RESID 35 (V): CB 31.499 31.499 31.502 -0.003 RESID 35 (V): H 8.657 8.657 8.418 0.239 RESID 36 (S): N 114.977 114.977 115.723 -0.746 RESID 36 (S): HA 4.171 4.171 4.161 0.010 RESID 36 (S): CA 61.604 61.604 61.333 0.271 RESID 36 (S): CB 62.415 62.415 63.126 -0.711 RESID 36 (S): H 8.175 8.175 7.769 0.406 RESID 37 (K): N 119.000 119.000 121.693 -2.693 RESID 37 (K): HA 4.177 4.177 4.063 0.114 RESID 37 (K): CA 57.155 57.155 58.516 -1.361 RESID 37 (K): CB 30.380 30.380 32.252 -1.872 RESID 37 (K): H 7.283 7.283 7.815 -0.532 RESID 38 (M): N 119.061 119.061 116.022 3.039 RESID 38 (M): HA 3.430 3.430 3.765 -0.335 RESID 38 (M): CA 59.676 59.676 59.591 0.085 RESID 38 (M): CB 31.961 31.961 31.959 0.002 RESID 38 (M): H 7.740 7.740 7.879 -0.139 RESID 39 (D): N 118.445 118.445 119.146 -0.701 RESID 39 (D): HA 4.090 4.090 4.514 -0.424 RESID 39 (D): CA 58.773 58.773 57.075 1.698 RESID 39 (D): CB 43.142 43.142 40.694 2.449 RESID 39 (D): H 8.603 8.603 7.943 0.660 RESID 40 (D): N 117.427 117.427 120.515 -3.088 RESID 40 (D): HA 4.189 4.189 4.456 -0.267 RESID 40 (D): CA 57.327 57.327 57.392 -0.065 RESID 40 (D): CB 41.041 41.041 40.775 0.266 RESID 40 (D): H 8.397 8.397 7.695 0.702 RESID 41 (F): N 119.507 119.507 119.786 -0.279 RESID 41 (F): HA 3.971 3.971 4.356 -0.385 RESID 41 (F): CA 62.162 62.162 60.808 1.354 RESID 41 (F): CB 39.498 39.498 39.323 0.175 RESID 41 (F): H 8.248 8.248 7.946 0.302 RESID 42 (L): N 118.072 118.072 120.459 -2.387 RESID 42 (L): HA 3.725 3.725 4.065 -0.340 RESID 42 (L): CA 57.168 57.168 57.405 -0.237 RESID 42 (L): CB 41.649 41.649 41.453 0.196 RESID 42 (L): H 8.203 8.203 8.323 -0.120 RESID 43 (M): N 121.878 121.878 119.193 2.685 RESID 43 (M): HA 4.063 4.063 4.160 -0.097 RESID 43 (M): CA 57.664 57.664 59.230 -1.566 RESID 43 (M): CB 30.833 30.833 32.729 -1.896 RESID 43 (M): H 9.073 9.073 8.214 0.859 RESID 44 (K): N 122.276 122.276 117.956 4.320 RESID 44 (K): HA 3.865 3.865 4.058 -0.193 RESID 44 (K): CA 59.484 59.484 59.085 0.399 RESID 44 (K): CB 31.525 31.525 32.050 -0.525 RESID 44 (K): H 7.678 7.678 7.978 -0.300 RESID 46 (S): N 113.504 113.504 113.395 0.109 RESID 46 (S): HA 3.744 3.744 4.176 -0.432 RESID 46 (S): CA 61.358 61.358 60.982 0.376 RESID 46 (S): CB 62.674 62.674 62.974 -0.300 RESID 46 (S): H 8.467 8.467 7.883 0.584 RESID 47 (K): N 120.235 120.235 120.480 -0.245 RESID 47 (K): HA 3.955 3.955 4.207 -0.252 RESID 47 (K): CA 58.814 58.814 58.366 0.448 RESID 47 (K): CB 32.013 32.013 31.661 0.352 RESID 47 (K): H 7.659 7.659 7.492 0.167 RESID 48 (I): N 120.699 120.699 118.668 2.031 RESID 48 (I): HA 3.465 3.465 3.918 -0.453 RESID 48 (I): CA 66.092 66.092 63.713 2.379 RESID 48 (I): CB 37.947 37.947 38.497 -0.550 RESID 48 (I): H 7.803 7.803 7.317 0.486 RESID 49 (L): N 118.686 118.686 118.592 0.094 RESID 49 (L): HA 4.065 4.065 4.107 -0.042 RESID 49 (L): CA 57.114 57.114 56.585 0.529 RESID 49 (L): CB 41.593 41.593 41.724 -0.131 RESID 49 (L): H 8.671 8.671 7.589 1.082 RESID 50 (G): N 103.264 103.264 105.458 -2.194 RESID 50 (G): CA 44.546 44.546 44.680 -0.134 RESID 50 (G): H 7.422 7.422 7.656 -0.234 RESID 51 (K): N 121.616 121.616 120.700 0.916 RESID 51 (K): HA 4.270 4.270 4.209 0.061 RESID 51 (K): CA 57.328 57.328 56.884 0.444 RESID 51 (K): CB 34.176 34.176 32.529 1.647 RESID 51 (K): H 7.227 7.227 7.524 -0.297 RESID 52 (T): N 112.472 112.472 113.158 -0.686 RESID 52 (T): HA 4.363 4.363 4.660 -0.297 RESID 52 (T): CA 60.280 60.280 59.985 0.295 RESID 52 (T): CB 69.989 69.989 70.479 -0.490 RESID 52 (T): H 8.298 8.298 7.867 0.431 RESID 53 (N): N 118.660 118.660 119.976 -1.316 RESID 53 (N): HA 4.263 4.263 4.536 -0.273 RESID 53 (N): CA 56.566 56.566 55.202 1.364 RESID 53 (N): CB 38.190 38.190 38.330 -0.140 RESID 53 (N): H 8.739 8.739 8.850 -0.111 RESID 54 (K): N 116.241 116.241 117.683 -1.442 RESID 54 (K): HA 4.084 4.084 4.161 -0.077 RESID 54 (K): CA 57.551 57.551 57.970 -0.419 RESID 54 (K): CB 32.378 32.378 32.744 -0.366 RESID 54 (K): H 7.949 7.949 7.435 0.514 RESID 55 (Q): N 116.389 116.389 117.973 -1.584 RESID 55 (Q): HA 4.183 4.183 4.280 -0.097 RESID 55 (Q): CA 55.621 55.621 56.289 -0.669 RESID 55 (Q): CB 30.523 30.523 29.282 1.242 RESID 55 (Q): H 7.492 7.492 7.470 0.022 RESID 56 (L): N 120.014 120.014 121.243 -1.229 RESID 56 (L): HA 4.447 4.447 4.250 0.197 RESID 56 (L): CA 55.325 55.325 55.724 -0.399 RESID 56 (L): CB 43.024 43.024 42.463 0.561 RESID 56 (L): H 7.137 7.137 7.990 -0.853 RESID 57 (T): N 115.673 115.673 118.357 -2.684 RESID 57 (T): HA 4.491 4.491 4.700 -0.209 RESID 57 (T): CA 59.638 59.638 60.478 -0.841 RESID 57 (T): CB 71.233 71.233 71.300 -0.067 RESID 57 (T): H 8.986 8.986 8.364 0.622 RESID 58 (R): N 121.180 121.180 121.430 -0.250 RESID 58 (R): HA 3.877 3.877 4.090 -0.213 RESID 58 (R): CA 59.817 59.817 59.367 0.450 RESID 58 (R): CB 29.331 29.331 29.719 -0.388 RESID 58 (R): H 8.783 8.783 8.752 0.031 RESID 59 (S): N 113.863 113.863 113.396 0.467 RESID 59 (S): HA 4.116 4.116 4.530 -0.414 RESID 59 (S): CA 60.988 60.988 61.507 -0.519 RESID 59 (S): CB 62.156 62.156 61.952 0.204 RESID 59 (S): H 8.198 8.198 8.580 -0.382 RESID 60 (D): N 122.780 122.780 120.908 1.872 RESID 60 (D): HA 4.052 4.052 4.507 -0.455 RESID 60 (D): CA 56.538 56.538 57.081 -0.543 RESID 60 (D): CB 41.978 41.978 40.431 1.548 RESID 60 (D): H 7.623 7.623 7.561 0.062 RESID 61 (R): N 117.219 117.219 120.399 -3.180 RESID 61 (R): HA 3.719 3.719 4.103 -0.384 RESID 61 (R): CA 59.537 59.537 59.596 -0.060 RESID 61 (R): CB 29.604 29.604 30.652 -1.048 RESID 61 (R): H 7.966 7.966 7.795 0.171 RESID 62 (E): N 118.341 118.341 119.949 -1.608 RESID 62 (E): HA 3.942 3.942 4.003 -0.061 RESID 62 (E): CA 59.036 59.036 59.445 -0.409 RESID 62 (E): CB 29.483 29.483 29.253 0.230 RESID 62 (E): H 7.556 7.556 8.547 -0.991 RESID 63 (V): N 116.650 116.650 116.686 -0.036 RESID 63 (V): HA 3.581 3.581 3.381 0.200 RESID 63 (V): CA 64.617 64.617 64.246 0.371 RESID 63 (V): CB 30.281 30.281 30.224 0.057 RESID 63 (V): H 7.398 7.398 7.527 -0.130 RESID 64 (L): N 121.502 121.502 121.675 -0.173 RESID 64 (L): HA 3.708 3.708 4.244 -0.536 RESID 64 (L): CA 57.867 57.867 59.020 -1.153 RESID 64 (L): CB 41.936 41.936 41.289 0.647 RESID 64 (L): H 7.889 7.889 7.664 0.225 RESID 65 (D): N 119.200 119.200 118.883 0.317 RESID 65 (D): HA 4.392 4.392 4.413 -0.021 RESID 65 (D): CA 57.262 57.262 57.529 -0.266 RESID 65 (D): CB 39.725 39.725 40.795 -1.071 RESID 65 (D): H 7.846 7.846 7.981 -0.135 RESID 66 (N): N 120.252 120.252 119.579 0.673 RESID 66 (N): HA 4.503 4.503 4.541 -0.038 RESID 66 (N): CA 56.090 56.090 56.239 -0.149 RESID 66 (N): CB 38.019 38.019 38.760 -0.741 RESID 66 (N): H 7.480 7.480 7.662 -0.182 RESID 67 (W): N 122.830 122.830 120.145 2.685 RESID 67 (W): HA 4.499 4.499 4.658 -0.159 RESID 67 (W): CA 58.287 58.287 60.567 -2.280 RESID 67 (W): CB 28.064 28.064 28.899 -0.835 RESID 67 (W): H 8.730 8.730 8.622 0.108 RESID 68 (R): N 120.279 120.279 117.407 2.872 RESID 68 (R): HA 4.843 4.843 4.527 0.316 RESID 68 (R): CA 58.177 58.177 58.451 -0.274 RESID 68 (R): CB 28.306 28.306 29.671 -1.365 RESID 68 (R): H 7.976 7.976 8.067 -0.091 RESID 69 (E): N 121.656 121.656 120.865 0.791 RESID 69 (E): HA 4.282 4.282 4.258 0.024 RESID 69 (E): CA 59.305 59.305 59.056 0.249 RESID 69 (E): CB 29.982 29.982 29.140 0.843 RESID 69 (E): H 8.676 8.676 7.797 0.879 RESID 70 (L): N 120.066 120.066 117.535 2.531 RESID 70 (L): HA 4.135 4.135 4.328 -0.193 RESID 70 (L): CA 58.001 58.001 58.149 -0.148 RESID 70 (L): CB 42.370 42.370 41.485 0.885 RESID 70 (L): H 7.963 7.963 7.996 -0.033 RESID 71 (E): N 118.326 118.326 119.673 -1.347 RESID 71 (E): HA 3.565 3.565 4.348 -0.783 RESID 71 (E): CA 59.318 59.318 59.237 0.081 RESID 71 (E): CB 30.170 30.170 30.055 0.115 RESID 71 (E): H 8.278 8.278 8.298 -0.020 RESID 72 (M): N 117.881 117.881 116.162 1.719 RESID 72 (M): HA 4.163 4.163 4.628 -0.465 RESID 72 (M): CA 57.906 57.906 57.828 0.078 RESID 72 (M): CB 32.006 32.006 33.511 -1.505 RESID 72 (M): H 7.966 7.966 7.654 0.312 RESID 73 (K): N 119.844 119.844 119.660 0.184 RESID 73 (K): HA 4.057 4.057 4.273 -0.216 RESID 73 (K): CA 58.117 58.117 58.044 0.073 RESID 73 (K): CB 32.393 32.393 32.058 0.335 RESID 73 (K): H 7.959 7.959 7.977 -0.018 RESID 74 (A): N 120.588 120.588 121.408 -0.820 RESID 74 (A): HA 4.017 4.017 4.345 -0.328 RESID 74 (A): CA 53.110 53.110 52.372 0.738 RESID 74 (A): CB 18.496 18.496 19.296 -0.800 RESID 74 (A): H 7.504 7.504 7.724 -0.220 RESID 75 (R): N 111.895 111.895 116.141 -4.246 RESID 75 (R): HA 3.805 3.805 3.920 -0.115 RESID 75 (R): CA 57.373 57.373 57.119 0.254 RESID 75 (R): CB 27.396 27.396 27.459 -0.063 RESID 75 (R): H 7.550 7.550 7.558 -0.008 RESID 76 (K): N 114.585 114.585 119.119 -4.534 RESID 76 (K): HA 4.114 4.114 4.367 -0.253 RESID 76 (K): CA 55.502 55.502 55.804 -0.302 RESID 76 (K): CB 32.276 32.276 34.962 -2.686 RESID 76 (K): H 7.810 7.810 8.071 -0.261 RESID 77 (R): N 119.199 119.199 125.443 -6.244 RESID 77 (R): HA 4.048 4.048 4.205 -0.157 RESID 77 (R): CA 55.690 55.690 55.704 -0.014 RESID 77 (R): CB 30.476 30.476 29.404 1.072 RESID 77 (R): H 7.916 7.916 8.542 -0.626 RESID 78 (L): HA 4.163 4.163 4.185 -0.022 RESID 80 (T): N 110.230 110.230 110.718 -0.488 RESID 80 (T): HA 4.526 4.526 4.201 0.325 RESID 80 (T): CA 58.081 58.081 61.457 -3.376 RESID 80 (T): CB 67.980 67.980 69.837 -1.857 RESID 80 (T): H 6.530 6.530 7.571 -1.041 RESID 81 (T): N 114.552 114.552 117.470 -2.918 RESID 81 (T): HA 4.260 4.260 3.702 0.558 RESID 81 (T): CA 61.767 61.767 63.038 -1.272 RESID 81 (T): CB 68.383 68.383 69.716 -1.333 RESID 81 (T): H 7.674 7.674 8.285 -0.611 RESID 82 (L): N 127.155 127.155 125.958 1.197 RESID 82 (L): HA 3.992 3.992 4.056 -0.064 RESID 82 (L): CA 52.714 52.714 54.467 -1.753 RESID 82 (L): CB 39.378 39.378 40.285 -0.907 RESID 82 (L): H 8.465 8.465 7.181 1.284 RESID 83 (F): N 113.552 113.552 118.189 -4.637 RESID 83 (F): HA 5.922 5.922 5.584 0.338 RESID 83 (F): CA 53.664 53.664 53.899 -0.235 RESID 83 (F): CB 43.049 43.049 41.992 1.057 RESID 83 (F): H 6.370 6.370 7.195 -0.825 RESID 84 (F): N 116.628 116.628 114.327 2.301 RESID 84 (F): HA 5.275 5.275 5.329 -0.054 RESID 84 (F): CA 55.351 55.351 56.319 -0.968 RESID 84 (F): CB 42.823 42.823 42.103 0.720 RESID 84 (F): H 9.579 9.579 7.904 1.675 RESID 85 (I): N 113.827 113.827 115.737 -1.910 RESID 85 (I): HA 5.142 5.142 5.240 -0.098 RESID 85 (I): CA 59.286 59.286 59.494 -0.208 RESID 85 (I): CB 41.287 41.287 41.004 0.283 RESID 85 (I): H 9.410 9.410 8.714 0.696 RESID 86 (E): N 124.724 124.724 125.574 -0.850 RESID 86 (E): HA 3.625 3.625 3.931 -0.306 RESID 86 (E): CA 60.716 60.716 60.447 0.269 RESID 86 (E): CB 29.010 29.010 29.491 -0.481 RESID 86 (E): H 9.957 9.957 8.732 1.225 RESID 87 (T): N 106.336 106.336 111.297 -4.961 RESID 87 (T): HA 3.695 3.695 4.120 -0.425 RESID 87 (T): CA 63.680 63.680 64.505 -0.825 RESID 87 (T): CB 67.530 67.530 68.293 -0.763 RESID 87 (T): H 7.659 7.659 8.117 -0.458 RESID 88 (D): N 119.814 119.814 121.291 -1.477 RESID 88 (D): HA 4.214 4.214 4.594 -0.380 RESID 88 (D): CA 56.498 56.498 55.640 0.858 RESID 88 (D): CB 41.081 41.081 42.148 -1.067 RESID 88 (D): H 7.605 7.605 8.374 -0.769 RESID 89 (I): N 113.246 113.246 116.701 -3.455 RESID 89 (I): HA 3.814 3.814 3.886 -0.072 RESID 89 (I): CA 58.507 58.507 60.598 -2.091 RESID 89 (I): CB 36.800 36.800 38.178 -1.378 RESID 89 (I): H 6.538 6.538 6.984 -0.446 RESID 90 (R): N 119.499 119.499 122.632 -3.133 RESID 90 (R): HA 3.616 3.616 4.064 -0.448 RESID 90 (R): CA 62.065 62.065 61.317 0.748 RESID 90 (R): CB 28.893 28.893 28.460 0.433 RESID 90 (R): H 7.721 7.721 8.418 -0.697 RESID 92 (M): N 113.492 113.492 116.549 -3.057 RESID 92 (M): HA 4.175 4.175 4.414 -0.239 RESID 92 (M): CA 55.799 55.799 56.014 -0.215 RESID 92 (M): CB 33.950 33.950 34.274 -0.324 RESID 92 (M): H 7.549 7.549 7.753 -0.204 RESID 93 (L): N 117.943 117.943 119.227 -1.284 RESID 93 (L): HA 4.434 4.434 4.116 0.318 RESID 93 (L): CA 52.855 52.855 56.257 -3.402 RESID 93 (L): CB 42.859 42.859 42.289 0.570 RESID 93 (L): H 7.297 7.297 7.568 -0.271 RESID 94 (Q): N 121.536 121.536 116.670 4.866 RESID 94 (Q): HA 4.168 4.168 4.366 -0.198 RESID 94 (Q): CA 56.091 56.091 55.218 0.873 RESID 94 (Q): CB 29.163 29.163 31.524 -2.361 RESID 94 (Q): H 8.675 8.675 8.094 0.581 RESID 95 (D): N 123.380 123.380 126.417 -3.037 RESID 95 (D): HA 3.884 3.884 4.364 -0.480 RESID 95 (D): CA 58.493 58.493 56.936 1.557 RESID 95 (D): CB 40.180 40.180 40.897 -0.717 RESID 95 (D): H 8.804 8.804 8.841 -0.037 RESID 96 (R): N 115.337 115.337 118.747 -3.410 RESID 96 (R): HA 4.089 4.089 4.385 -0.296 RESID 96 (R): CA 57.807 57.807 56.595 1.212 RESID 96 (R): CB 29.431 29.431 28.965 0.466 RESID 96 (R): H 8.652 8.652 8.337 0.315 RESID 97 (L): N 118.485 118.485 121.451 -2.966 RESID 97 (L): HA 4.390 4.390 4.288 0.102 RESID 97 (L): CA 54.411 54.411 54.922 -0.511 RESID 97 (L): CB 44.094 44.094 43.058 1.036 RESID 97 (L): H 7.776 7.776 7.427 0.349 RESID 98 (R): N 119.863 119.863 116.370 3.493 RESID 98 (R): HA 3.909 3.909 4.112 -0.203 RESID 98 (R): CA 62.291 62.291 56.665 5.626 RESID 98 (R): CB 27.825 27.825 27.794 0.031 RESID 98 (R): H 7.553 7.553 7.420 0.133 RESID 100 (S): N 111.387 111.387 116.661 -5.274 RESID 100 (S): HA 4.360 4.360 4.366 -0.006 RESID 100 (S): CA 59.923 59.923 59.815 0.108 RESID 100 (S): CB 63.304 63.304 64.199 -0.895 RESID 100 (S): H 7.616 7.616 8.483 -0.867 RESID 101 (F): N 123.367 123.367 123.858 -0.491 RESID 101 (F): HA 3.706 3.706 4.086 -0.380 RESID 101 (F): CA 62.716 62.716 61.205 1.511 RESID 101 (F): CB 38.645 38.645 38.619 0.026 RESID 101 (F): H 7.722 7.722 8.286 -0.564 RESID 102 (A): N 117.466 117.466 118.446 -0.980 RESID 102 (A): HA 3.876 3.876 4.128 -0.252 RESID 102 (A): CA 54.538 54.538 54.649 -0.111 RESID 102 (A): CB 18.130 18.130 18.160 -0.030 RESID 102 (A): H 8.525 8.525 8.825 -0.300 RESID 103 (K): N 115.077 115.077 116.802 -1.725 RESID 103 (K): HA 4.065 4.065 4.459 -0.394 RESID 103 (K): CA 56.736 56.736 57.301 -0.565 RESID 103 (K): CB 32.047 32.047 32.985 -0.938 RESID 103 (K): H 7.000 7.000 7.961 -0.961 RESID 104 (A): N 119.948 119.948 123.864 -3.916 RESID 104 (A): HA 3.808 3.808 4.335 -0.527 RESID 104 (A): CA 53.999 53.999 54.005 -0.006 RESID 104 (A): CB 17.915 17.915 18.449 -0.534 RESID 104 (A): H 7.955 7.955 7.829 0.126 RESID 105 (I): N 116.011 116.011 120.132 -4.121 RESID 105 (I): HA 3.449 3.449 3.920 -0.471 RESID 105 (I): CA 64.199 64.199 65.134 -0.935 RESID 105 (I): CB 32.997 32.997 35.215 -2.218 RESID 105 (I): H 7.030 7.030 8.513 -1.483 RESID 106 (P): HA 4.033 4.033 4.519 -0.486 RESID 106 (P): CA 65.922 65.922 65.817 0.105 RESID 106 (P): CB 30.963 30.963 30.846 0.117 RESID 107 (C): N 115.533 115.533 116.381 -0.848 RESID 107 (C): HA 3.874 3.874 4.410 -0.536 RESID 107 (C): CA 61.937 61.937 61.756 0.181 RESID 107 (C): CB 26.904 26.904 27.922 -1.018 RESID 107 (C): H 6.558 6.558 7.655 -1.097 RESID 108 (L): HA 3.853 3.853 4.159 -0.306 RESID 109 (R): N 120.576 120.576 116.832 3.744 RESID 109 (R): HA 4.392 4.392 4.223 0.169 RESID 109 (R): CA 58.461 58.461 58.315 0.146 RESID 109 (R): CB 30.267 30.267 29.639 0.628 RESID 109 (R): H 8.507 8.507 7.829 0.678 RESID 110 (H): N 122.218 122.218 121.613 0.605 RESID 110 (H): HA 4.086 4.086 4.372 -0.286 RESID 110 (H): CA 60.758 60.758 58.947 1.811 RESID 110 (H): CB 30.895 30.895 30.056 0.839 RESID 110 (H): H 7.998 7.998 8.029 -0.031 RESID 111 (I): N 105.612 105.612 110.487 -4.875 RESID 111 (I): HA 4.330 4.330 4.352 -0.022 RESID 111 (I): CA 60.593 60.593 61.196 -0.603 RESID 111 (I): CB 36.950 36.950 39.333 -2.383 RESID 111 (I): H 6.904 6.904 7.191 -0.287 RESID 112 (R): N 114.782 114.782 117.360 -2.578 RESID 112 (R): HA 3.901 3.901 4.071 -0.170 RESID 112 (R): CA 57.315 57.315 57.024 0.291 RESID 112 (R): CB 26.240 26.240 27.238 -0.998 RESID 112 (R): H 7.660 7.660 8.022 -0.362 RESID 113 (R): N 114.996 114.996 117.686 -2.690 RESID 113 (R): HA 4.250 4.250 4.497 -0.247 RESID 113 (R): CA 55.654 55.654 56.415 -0.761 RESID 113 (R): CB 33.122 33.122 33.188 -0.066 RESID 113 (R): H 8.149 8.149 7.739 0.410 RESID 114 (I): N 112.019 112.019 111.358 0.661 RESID 114 (I): HA 4.874 4.874 5.022 -0.148 RESID 114 (I): CA 56.602 56.602 59.278 -2.676 RESID 114 (I): CB 42.400 42.400 41.596 0.804 RESID 114 (I): H 6.810 6.810 7.319 -0.509 RESID 115 (R): N 122.894 122.894 119.089 3.805 RESID 115 (R): HA 4.357 4.357 4.729 -0.372 RESID 115 (R): CA 54.112 54.112 54.386 -0.274 RESID 115 (R): CB 33.058 33.058 35.072 -2.014 RESID 115 (R): H 8.822 8.822 8.384 0.438 RESID 116 (E): N 118.962 118.962 118.544 0.418 RESID 116 (E): HA 5.315 5.315 4.497 0.818 RESID 116 (E): CA 53.102 53.102 54.982 -1.880 RESID 116 (E): CB 34.934 34.934 32.280 2.654 RESID 116 (E): H 8.329 8.329 8.342 -0.013 RESID 117 (E): N 124.627 124.627 124.890 -0.263 RESID 117 (E): HA 4.531 4.531 4.638 -0.107 RESID 117 (E): CA 55.112 55.112 54.500 0.612 RESID 117 (E): CB 33.333 33.333 32.297 1.036 RESID 117 (E): H 9.028 9.028 7.984 1.044 RESID 118 (R): N 127.916 127.916 128.185 -0.269 RESID 118 (R): HA 4.612 4.612 4.421 0.191 RESID 118 (R): CA 55.793 55.793 55.666 0.127 RESID 118 (R): CB 30.141 30.141 29.158 0.983 RESID 118 (R): H 8.952 8.952 8.648 0.304 RESID 119 (C): N 126.785 126.785 128.610 -1.825 RESID 119 (C): HA 4.658 4.658 4.592 0.066 RESID 119 (C): CA 56.448 56.448 58.934 -2.486 RESID 119 (C): CB 28.192 28.192 28.456 -0.264 RESID 119 (C): H 8.831 8.831 8.131 0.700 RESID 120 (G): N 117.456 117.456 113.819 3.637 RESID 120 (G): CA 44.512 44.512 45.078 -0.566 RESID 120 (G): H 8.873 8.873 8.416 0.457 RESID 122 (L): N 121.777 121.777 118.252 3.525 RESID 122 (L): HA 4.438 4.438 4.569 -0.131 RESID 122 (L): CA 53.609 53.609 54.020 -0.411 RESID 122 (L): CB 44.979 44.979 46.256 -1.277 RESID 122 (L): H 7.270 7.270 7.814 -0.543 RESID 123 (T): N 118.668 118.668 114.615 4.053 RESID 123 (T): HA 4.407 4.407 4.825 -0.418 RESID 123 (T): CA 61.769 61.769 61.833 -0.064 RESID 123 (T): CB 69.263 69.263 70.557 -1.294 RESID 123 (T): H 7.649 7.649 8.093 -0.444 RESID 124 (F): N 125.265 125.265 124.327 0.938 RESID 124 (F): HA 4.271 4.271 5.285 -1.014 RESID 124 (F): CA 56.587 56.587 55.271 1.316 RESID 124 (F): CB 42.028 42.028 41.579 0.449 RESID 124 (F): H 8.553 8.553 8.109 0.444 RESID 125 (Y): N 118.544 118.544 115.466 3.078 RESID 125 (Y): HA 5.286 5.286 4.685 0.601 RESID 125 (Y): CA 55.750 55.750 56.523 -0.773 RESID 125 (Y): CB 40.118 40.118 40.599 -0.481 RESID 125 (Y): H 8.616 8.616 7.999 0.617 RESID 126 (Y): N 115.848 115.848 118.338 -2.490 RESID 126 (Y): HA 5.260 5.260 5.429 -0.169 RESID 126 (Y): CA 53.928 53.928 53.043 0.885 RESID 126 (Y): CB 37.942 37.942 39.633 -1.690 RESID 126 (Y): H 8.357 8.357 7.541 0.816 RESID 127 (P): HA 4.622 4.622 4.551 0.071 RESID 127 (P): CA 62.929 62.929 63.148 -0.219 RESID 128 (G): N 108.039 108.039 112.178 -4.139 RESID 128 (G): CA 44.707 44.707 45.902 -1.195 RESID 128 (G): H 7.730 7.730 8.159 -0.429 RESID 129 (S): N 114.228 114.228 114.985 -0.757 RESID 129 (S): HA 4.438 4.438 4.536 -0.098 RESID 129 (S): CA 57.566 57.566 58.141 -0.575 RESID 129 (S): CB 63.772 63.772 64.931 -1.159 RESID 129 (S): H 8.102 8.102 7.797 0.305 N HA C CA CB H RESID 4 (I): 1.077 -0.465 ----- 1.375 -1.277 -0.196 RESID 5 (R): 1.620 0.308 ----- -2.571 -0.468 -0.379 RESID 6 (I): 8.770 -0.721 ----- 1.850 -1.687 0.143 RESID 7 (V): 3.663 -0.516 ----- -0.100 -1.154 1.093 RESID 9 (Q): 2.669 -0.457 ----- 0.364 0.625 0.024 RESID 10 (I): 8.458 -0.487 ----- 0.304 -2.389 1.849 RESID 11 (T): ----- -0.064 ----- -0.004 0.756 ----- RESID 12 (D): 0.575 -0.282 ----- 0.254 0.262 0.092 RESID 13 (E): -0.436 -0.327 ----- 1.130 -0.416 -0.160 RESID 14 (E): 1.603 -0.450 ----- 1.612 1.080 -0.116 RESID 15 (F): 0.552 -0.427 ----- -0.277 0.433 -0.129 RESID 16 (K): -1.105 -0.124 ----- 0.466 1.394 0.051 RESID 17 (T): -5.646 0.030 ----- -1.605 0.750 -0.263 RESID 18 (I): 3.144 -0.802 ----- 1.933 -1.373 -0.082 RESID 20 (K): 3.656 -0.216 ----- 0.226 -0.100 -0.197 RESID 21 (Y): -2.568 0.030 ----- -1.222 -1.525 -0.361 RESID 22 (Q): 3.339 -0.384 ----- 0.290 -0.414 -1.142 RESID 23 (L): -0.849 -0.181 ----- -0.327 1.036 -0.561 RESID 24 (G): -1.891 ----- ----- 1.975 ----- -0.303 RESID 25 (R): 8.061 0.355 ----- -1.835 0.336 0.323 RESID 26 (L): 2.223 -0.106 ----- 1.227 -1.235 0.208 RESID 27 (T): -1.727 0.162 ----- -2.099 ----- -0.674 RESID 28 (L): 1.494 -0.281 ----- -1.303 -1.634 0.455 RESID 29 (E): -1.463 -0.054 ----- 0.426 -0.346 -0.302 RESID 30 (M): 0.886 -0.314 ----- 0.037 -0.947 -0.049 RESID 31 (M): 0.082 -0.155 ----- -0.488 -0.099 0.210 RESID 32 (N): -2.640 0.558 ----- -2.733 -1.772 0.138 RESID 33 (E): 6.765 0.007 ----- 0.700 -0.096 0.043 RESID 34 (I): -1.626 -0.184 ----- 0.747 -0.050 0.151 RESID 35 (V): 0.624 -0.134 ----- 0.346 -0.003 0.239 RESID 36 (S): -0.746 0.010 ----- 0.271 -0.711 0.406 RESID 37 (K): -2.693 0.114 ----- -1.361 -1.872 -0.532 RESID 38 (M): 3.039 -0.335 ----- 0.085 0.002 -0.139 RESID 39 (D): -0.701 -0.424 ----- 1.698 2.449 0.660 RESID 40 (D): -3.088 -0.267 ----- -0.065 0.266 0.702 RESID 41 (F): -0.279 -0.385 ----- 1.354 0.175 0.302 RESID 42 (L): -2.387 -0.340 ----- -0.237 0.196 -0.120 RESID 43 (M): 2.685 -0.097 ----- -1.566 -1.896 0.859 RESID 44 (K): 4.320 -0.193 ----- 0.399 -0.525 -0.300 RESID 46 (S): 0.109 -0.432 ----- 0.376 -0.300 0.584 RESID 47 (K): -0.245 -0.252 ----- 0.448 0.352 0.167 RESID 48 (I): 2.031 -0.453 ----- 2.379 -0.550 0.486 RESID 49 (L): 0.094 -0.042 ----- 0.529 -0.131 1.082 RESID 50 (G): -2.194 ----- ----- -0.134 ----- -0.234 RESID 51 (K): 0.916 0.061 ----- 0.444 1.647 -0.297 RESID 52 (T): -0.686 -0.297 ----- 0.295 -0.490 0.431 RESID 53 (N): -1.316 -0.273 ----- 1.364 -0.140 -0.111 RESID 54 (K): -1.442 -0.077 ----- -0.419 -0.366 0.514 RESID 55 (Q): -1.584 -0.097 ----- -0.669 1.242 0.022 RESID 56 (L): -1.229 0.197 ----- -0.399 0.561 -0.853 RESID 57 (T): -2.684 -0.209 ----- -0.841 -0.067 0.622 RESID 58 (R): -0.250 -0.213 ----- 0.450 -0.388 0.031 RESID 59 (S): 0.467 -0.414 ----- -0.519 0.204 -0.382 RESID 60 (D): 1.872 -0.455 ----- -0.543 1.548 0.062 RESID 61 (R): -3.180 -0.384 ----- -0.060 -1.048 0.171 RESID 62 (E): -1.608 -0.061 ----- -0.409 0.230 -0.991 RESID 63 (V): -0.036 0.200 ----- 0.371 0.057 -0.130 RESID 64 (L): -0.173 -0.536 ----- -1.153 0.647 0.225 RESID 65 (D): 0.317 -0.021 ----- -0.266 -1.071 -0.135 RESID 66 (N): 0.673 -0.038 ----- -0.149 -0.741 -0.182 RESID 67 (W): 2.685 -0.159 ----- -2.280 -0.835 0.108 RESID 68 (R): 2.872 0.316 ----- -0.274 -1.365 -0.091 RESID 69 (E): 0.791 0.024 ----- 0.249 0.843 0.879 RESID 70 (L): 2.531 -0.193 ----- -0.148 0.885 -0.033 RESID 71 (E): -1.347 -0.783 ----- 0.081 0.115 -0.020 RESID 72 (M): 1.719 -0.465 ----- 0.078 -1.505 0.312 RESID 73 (K): 0.184 -0.216 ----- 0.073 0.335 -0.018 RESID 74 (A): -0.820 -0.328 ----- 0.738 -0.800 -0.220 RESID 75 (R): -4.246 -0.115 ----- 0.254 -0.063 -0.008 RESID 76 (K): -4.534 -0.253 ----- -0.302 -2.686 -0.261 RESID 77 (R): -6.244 -0.157 ----- -0.014 1.072 -0.626 RESID 78 (L): ----- -0.022 ----- ----- ----- ----- RESID 80 (T): -0.488 0.325 ----- -3.376 -1.857 -1.041 RESID 81 (T): -2.918 0.558 ----- -1.272 -1.333 -0.611 RESID 82 (L): 1.197 -0.064 ----- -1.753 -0.907 1.284 RESID 83 (F): -4.637 0.338 ----- -0.235 1.057 -0.825 RESID 84 (F): 2.301 -0.054 ----- -0.968 0.720 1.675 RESID 85 (I): -1.910 -0.098 ----- -0.208 0.283 0.696 RESID 86 (E): -0.850 -0.306 ----- 0.269 -0.481 1.225 RESID 87 (T): -4.961 -0.425 ----- -0.825 -0.763 -0.458 RESID 88 (D): -1.477 -0.380 ----- 0.858 -1.067 -0.769 RESID 89 (I): -3.455 -0.072 ----- -2.091 -1.378 -0.446 RESID 90 (R): -3.133 -0.448 ----- 0.748 0.433 -0.697 RESID 92 (M): -3.057 -0.239 ----- -0.215 -0.324 -0.204 RESID 93 (L): -1.284 0.318 ----- -3.402 0.570 -0.271 RESID 94 (Q): 4.866 -0.198 ----- 0.873 -2.361 0.581 RESID 95 (D): -3.037 -0.480 ----- 1.557 -0.717 -0.037 RESID 96 (R): -3.410 -0.296 ----- 1.212 0.466 0.315 RESID 97 (L): -2.966 0.102 ----- -0.511 1.036 0.349 RESID 98 (R): 3.493 -0.203 ----- 5.626 0.031 0.133 RESID 100 (S): -5.274 -0.006 ----- 0.108 -0.895 -0.867 RESID 101 (F): -0.491 -0.380 ----- 1.511 0.026 -0.564 RESID 102 (A): -0.980 -0.252 ----- -0.111 -0.030 -0.300 RESID 103 (K): -1.725 -0.394 ----- -0.565 -0.938 -0.961 RESID 104 (A): -3.916 -0.527 ----- -0.006 -0.534 0.126 RESID 105 (I): -4.121 -0.471 ----- -0.935 -2.218 -1.483 RESID 106 (P): ----- -0.486 ----- 0.105 0.117 ----- RESID 107 (C): -0.848 -0.536 ----- 0.181 -1.018 -1.097 RESID 108 (L): ----- -0.306 ----- ----- ----- ----- RESID 109 (R): 3.744 0.169 ----- 0.146 0.628 0.678 RESID 110 (H): 0.605 -0.286 ----- 1.811 0.839 -0.031 RESID 111 (I): -4.875 -0.022 ----- -0.603 -2.383 -0.287 RESID 112 (R): -2.578 -0.170 ----- 0.291 -0.998 -0.362 RESID 113 (R): -2.690 -0.247 ----- -0.761 -0.066 0.410 RESID 114 (I): 0.661 -0.148 ----- -2.676 0.804 -0.509 RESID 115 (R): 3.805 -0.372 ----- -0.274 -2.014 0.438 RESID 116 (E): 0.418 0.818 ----- -1.880 2.654 -0.013 RESID 117 (E): -0.263 -0.107 ----- 0.612 1.036 1.044 RESID 118 (R): -0.269 0.191 ----- 0.127 0.983 0.304 RESID 119 (C): -1.825 0.066 ----- -2.486 -0.264 0.700 RESID 120 (G): 3.637 ----- ----- -0.566 ----- 0.457 RESID 122 (L): 3.525 -0.131 ----- -0.411 -1.277 -0.543 RESID 123 (T): 4.053 -0.418 ----- -0.064 -1.294 -0.444 RESID 124 (F): 0.938 -1.014 ----- 1.316 0.449 0.444 RESID 125 (Y): 3.078 0.601 ----- -0.773 -0.481 0.617 RESID 126 (Y): -2.490 -0.169 ----- 0.885 -1.690 0.816 RESID 127 (P): ----- 0.071 ----- -0.219 ----- ----- RESID 128 (G): -4.139 ----- ----- -1.195 ----- -0.429 RESID 129 (S): -0.757 -0.098 ----- -0.575 -1.159 0.305 DATA CS_STAT_INFO N RMS: 2.910 ppm Count: 115 Average Difference: 0.132 +/- 2.919 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 124 Average Difference: 0.160 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 118 Average Difference: 0.079 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 112 Average Difference: 0.278 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 115 Average Difference: -0.019 +/- 0.576 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 120.797 -0.034 RESID 3 (D): HA 4.487 4.487 4.878 -0.391 RESID 3 (D): CA 54.131 54.131 53.634 0.497 RESID 3 (D): CB 40.887 40.887 40.080 0.807 RESID 3 (D): H 8.327 8.327 8.559 -0.232 RESID 4 (I): N 121.147 121.147 120.142 1.005 RESID 4 (I): HA 4.045 4.045 4.522 -0.477 RESID 4 (I): CA 60.723 60.723 59.195 1.528 RESID 4 (I): CB 38.460 38.460 39.539 -1.079 RESID 4 (I): H 7.971 7.971 8.083 -0.112 RESID 5 (R): N 123.685 123.685 122.089 1.596 RESID 5 (R): HA 4.471 4.471 4.163 0.308 RESID 5 (R): CA 54.419 54.419 57.062 -2.643 RESID 5 (R): CB 30.142 30.142 30.327 -0.185 RESID 5 (R): H 8.067 8.067 8.417 -0.350 RESID 6 (I): N 124.881 124.881 120.681 4.200 RESID 6 (I): HA 3.783 3.783 4.228 -0.445 RESID 6 (I): CA 63.441 63.441 61.939 1.502 RESID 6 (I): CB 38.184 38.184 38.898 -0.715 RESID 6 (I): H 9.083 9.083 8.682 0.401 RESID 7 (V): N 120.527 120.527 115.227 5.300 RESID 7 (V): HA 4.091 4.091 4.498 -0.407 RESID 7 (V): CA 58.665 58.665 58.450 0.215 RESID 7 (V): CB 31.692 31.692 33.178 -1.486 RESID 7 (V): H 9.067 9.067 8.199 0.868 RESID 9 (Q): N 120.479 120.479 119.010 1.469 RESID 9 (Q): HA 3.860 3.860 4.209 -0.349 RESID 9 (Q): CA 55.899 55.899 56.031 -0.132 RESID 9 (Q): CB 29.822 29.822 29.116 0.706 RESID 9 (Q): H 8.305 8.305 8.291 0.014 RESID 10 (I): N 125.746 125.746 116.224 9.522 RESID 10 (I): HA 4.050 4.050 4.507 -0.457 RESID 10 (I): CA 60.287 60.287 59.758 0.529 RESID 10 (I): CB 37.150 37.150 39.387 -2.237 RESID 10 (I): H 10.040 10.040 8.210 1.830 RESID 11 (T): HA 4.459 4.459 4.499 -0.040 RESID 11 (T): CA 60.124 60.124 60.489 -0.365 RESID 11 (T): CB 71.036 71.036 69.992 1.044 RESID 12 (D): N 121.634 121.634 120.857 0.777 RESID 12 (D): HA 4.233 4.233 4.483 -0.250 RESID 12 (D): CA 57.791 57.791 57.446 0.345 RESID 12 (D): CB 40.845 40.845 40.621 0.224 RESID 12 (D): H 8.892 8.892 8.784 0.108 RESID 13 (E): N 117.207 117.207 117.529 -0.322 RESID 13 (E): HA 3.849 3.849 4.219 -0.370 RESID 13 (E): CA 59.683 59.683 58.388 1.295 RESID 13 (E): CB 29.155 29.155 29.656 -0.501 RESID 13 (E): H 8.421 8.421 8.563 -0.142 RESID 14 (E): N 118.579 118.579 117.918 0.661 RESID 14 (E): HA 3.977 3.977 4.307 -0.330 RESID 14 (E): CA 58.493 58.493 57.454 1.039 RESID 14 (E): CB 31.415 31.415 30.000 1.415 RESID 14 (E): H 7.647 7.647 7.652 -0.005 RESID 15 (F): N 122.867 122.867 121.930 0.937 RESID 15 (F): HA 3.845 3.845 4.356 -0.511 RESID 15 (F): CA 61.006 61.006 60.853 0.153 RESID 15 (F): CB 39.857 39.857 39.662 0.195 RESID 15 (F): H 8.823 8.823 8.879 -0.056 RESID 16 (K): N 115.192 115.192 116.159 -0.967 RESID 16 (K): HA 3.963 3.963 3.971 -0.008 RESID 16 (K): CA 58.086 58.086 58.003 0.083 RESID 16 (K): CB 32.608 32.608 31.490 1.118 RESID 16 (K): H 7.742 7.742 7.730 0.012 RESID 17 (T): N 108.709 108.709 110.598 -1.889 RESID 17 (T): HA 4.269 4.269 4.248 0.021 RESID 17 (T): CA 61.767 61.767 62.993 -1.226 RESID 17 (T): CB 69.956 69.956 69.435 0.521 RESID 17 (T): H 7.518 7.518 7.292 0.226 RESID 18 (I): N 124.707 124.707 123.287 1.420 RESID 18 (I): HA 3.612 3.612 4.046 -0.434 RESID 18 (I): CA 59.401 59.401 58.169 1.232 RESID 18 (I): CB 38.283 38.283 39.138 -0.855 RESID 18 (I): H 7.063 7.063 7.156 -0.093 RESID 20 (K): N 124.646 124.646 121.098 3.548 RESID 20 (K): HA 3.709 3.709 3.836 -0.127 RESID 20 (K): CA 59.180 59.180 58.834 0.346 RESID 20 (K): CB 31.439 31.439 31.305 0.134 RESID 20 (K): H 8.639 8.639 8.568 0.071 RESID 21 (Y): N 115.093 115.093 117.676 -2.583 RESID 21 (Y): HA 4.314 4.314 4.298 0.016 RESID 21 (Y): CA 58.914 58.914 59.768 -0.854 RESID 21 (Y): CB 36.177 36.177 37.384 -1.207 RESID 21 (Y): H 7.897 7.897 7.659 0.238 RESID 22 (Q): N 119.745 119.745 116.745 3.000 RESID 22 (Q): HA 3.926 3.926 4.332 -0.406 RESID 22 (Q): CA 56.606 56.606 56.490 0.116 RESID 22 (Q): CB 29.465 29.465 29.797 -0.332 RESID 22 (Q): H 6.759 6.759 7.882 -1.123 RESID 23 (L): N 118.619 118.619 117.881 0.738 RESID 23 (L): HA 3.852 3.852 4.032 -0.180 RESID 23 (L): CA 56.569 56.569 56.622 -0.053 RESID 23 (L): CB 43.590 43.590 42.325 1.264 RESID 23 (L): H 7.115 7.115 7.594 -0.479 RESID 24 (G): N 103.606 103.606 107.460 -3.854 RESID 24 (G): CA 46.923 46.923 46.668 0.255 RESID 24 (G): H 7.541 7.541 8.204 -0.663 RESID 25 (R): N 126.033 126.033 124.439 1.594 RESID 25 (R): HA 4.280 4.280 4.691 -0.411 RESID 25 (R): CA 55.373 55.373 54.761 0.612 RESID 25 (R): CB 29.946 29.946 31.235 -1.290 RESID 25 (R): H 8.850 8.850 8.129 0.721 RESID 26 (L): N 121.287 121.287 119.943 1.344 RESID 26 (L): HA 4.258 4.258 4.645 -0.387 RESID 26 (L): CA 56.596 56.596 54.357 2.239 RESID 26 (L): CB 42.745 42.745 44.132 -1.387 RESID 26 (L): H 8.017 8.017 7.367 0.650 RESID 27 (T): N 110.943 110.943 111.033 -0.090 RESID 27 (T): HA 4.626 4.626 4.420 0.206 RESID 27 (T): CA 58.272 58.272 60.106 -1.834 RESID 27 (T): H 7.129 7.129 8.007 -0.878 RESID 28 (L): N 124.601 124.601 122.581 2.020 RESID 28 (L): HA 3.227 3.227 3.561 -0.334 RESID 28 (L): CA 57.834 57.834 58.940 -1.106 RESID 28 (L): CB 39.912 39.912 41.533 -1.621 RESID 28 (L): H 8.404 8.404 8.086 0.318 RESID 29 (E): N 117.021 117.021 118.862 -1.841 RESID 29 (E): HA 3.886 3.886 3.966 -0.080 RESID 29 (E): CA 59.967 59.967 59.589 0.378 RESID 29 (E): CB 28.813 28.813 29.192 -0.379 RESID 29 (E): H 8.361 8.361 8.626 -0.265 RESID 30 (M): N 119.159 119.159 117.933 1.226 RESID 30 (M): HA 3.999 3.999 4.344 -0.345 RESID 30 (M): CA 58.946 58.946 58.945 0.001 RESID 30 (M): CB 31.941 31.941 32.760 -0.819 RESID 30 (M): H 7.541 7.541 7.344 0.197 RESID 31 (M): N 117.316 117.316 117.313 0.003 RESID 31 (M): HA 3.833 3.833 3.996 -0.163 RESID 31 (M): CA 58.966 58.966 59.456 -0.490 RESID 31 (M): CB 32.253 32.253 32.264 -0.011 RESID 31 (M): H 8.310 8.310 8.189 0.121 RESID 32 (N): N 116.639 116.639 118.978 -2.339 RESID 32 (N): HA 4.958 4.958 4.347 0.611 RESID 32 (N): CA 54.275 54.275 57.063 -2.788 RESID 32 (N): CB 36.915 36.915 38.836 -1.921 RESID 32 (N): H 8.728 8.728 8.577 0.151 RESID 33 (E): N 125.338 125.338 119.248 6.090 RESID 33 (E): HA 4.186 4.186 4.176 0.010 RESID 33 (E): CA 59.511 59.511 58.749 0.762 RESID 33 (E): CB 29.228 29.228 29.474 -0.246 RESID 33 (E): H 7.918 7.918 7.880 0.038 RESID 34 (I): N 119.962 119.962 121.696 -1.734 RESID 34 (I): HA 3.471 3.471 3.710 -0.239 RESID 34 (I): CA 65.794 65.794 65.346 0.448 RESID 34 (I): CB 37.922 37.922 37.828 0.094 RESID 34 (I): H 7.576 7.576 7.504 0.072 RESID 35 (V): N 119.021 119.021 117.821 1.200 RESID 35 (V): HA 3.575 3.575 3.650 -0.075 RESID 35 (V): CA 66.145 66.145 66.262 -0.117 RESID 35 (V): CB 31.499 31.499 31.027 0.472 RESID 35 (V): H 8.657 8.657 8.374 0.283 RESID 36 (S): N 114.977 114.977 116.351 -1.374 RESID 36 (S): HA 4.171 4.171 4.130 0.041 RESID 36 (S): CA 61.604 61.604 61.787 -0.183 RESID 36 (S): CB 62.415 62.415 62.981 -0.566 RESID 36 (S): H 8.175 8.175 7.613 0.562 RESID 37 (K): N 119.000 119.000 121.620 -2.620 RESID 37 (K): HA 4.177 4.177 4.045 0.132 RESID 37 (K): CA 57.155 57.155 58.434 -1.278 RESID 37 (K): CB 30.380 30.380 32.080 -1.700 RESID 37 (K): H 7.283 7.283 8.254 -0.971 RESID 38 (M): N 119.061 119.061 118.617 0.444 RESID 38 (M): HA 3.430 3.430 4.150 -0.720 RESID 38 (M): CA 59.676 59.676 58.171 1.505 RESID 38 (M): CB 31.961 31.961 32.024 -0.063 RESID 38 (M): H 7.740 7.740 7.964 -0.224 RESID 39 (D): N 118.445 118.445 118.129 0.316 RESID 39 (D): HA 4.090 4.090 4.326 -0.236 RESID 39 (D): CA 58.773 58.773 57.103 1.670 RESID 39 (D): CB 43.142 43.142 40.606 2.536 RESID 39 (D): H 8.603 8.603 7.845 0.758 RESID 40 (D): N 117.427 117.427 120.819 -3.392 RESID 40 (D): HA 4.189 4.189 4.312 -0.123 RESID 40 (D): CA 57.327 57.327 57.512 -0.185 RESID 40 (D): CB 41.041 41.041 40.716 0.325 RESID 40 (D): H 8.397 8.397 7.576 0.821 RESID 41 (F): N 119.507 119.507 119.381 0.126 RESID 41 (F): HA 3.971 3.971 4.016 -0.045 RESID 41 (F): CA 62.162 62.162 60.215 1.948 RESID 41 (F): CB 39.498 39.498 38.432 1.066 RESID 41 (F): H 8.248 8.248 7.738 0.510 RESID 42 (L): N 118.072 118.072 119.756 -1.684 RESID 42 (L): HA 3.725 3.725 3.861 -0.136 RESID 42 (L): CA 57.168 57.168 57.369 -0.201 RESID 42 (L): CB 41.649 41.649 41.059 0.590 RESID 42 (L): H 8.203 8.203 8.029 0.174 RESID 43 (M): N 121.878 121.878 119.026 2.852 RESID 43 (M): HA 4.063 4.063 4.049 0.014 RESID 43 (M): CA 57.664 57.664 59.227 -1.563 RESID 43 (M): CB 30.833 30.833 32.301 -1.468 RESID 43 (M): H 9.073 9.073 8.157 0.916 RESID 44 (K): N 122.276 122.276 119.580 2.696 RESID 44 (K): HA 3.865 3.865 4.019 -0.154 RESID 44 (K): CA 59.484 59.484 59.661 -0.177 RESID 44 (K): CB 31.525 31.525 32.364 -0.839 RESID 44 (K): H 7.678 7.678 7.664 0.014 RESID 46 (S): N 113.504 113.504 113.010 0.494 RESID 46 (S): HA 3.744 3.744 4.146 -0.402 RESID 46 (S): CA 61.358 61.358 61.309 0.049 RESID 46 (S): CB 62.674 62.674 63.018 -0.344 RESID 46 (S): H 8.467 8.467 7.965 0.502 RESID 47 (K): N 120.235 120.235 121.630 -1.395 RESID 47 (K): HA 3.955 3.955 4.295 -0.340 RESID 47 (K): CA 58.814 58.814 58.264 0.550 RESID 47 (K): CB 32.013 32.013 31.681 0.332 RESID 47 (K): H 7.659 7.659 7.475 0.184 RESID 48 (I): N 120.699 120.699 119.285 1.414 RESID 48 (I): HA 3.465 3.465 3.896 -0.431 RESID 48 (I): CA 66.092 66.092 64.281 1.811 RESID 48 (I): CB 37.947 37.947 38.197 -0.250 RESID 48 (I): H 7.803 7.803 7.919 -0.116 RESID 49 (L): N 118.686 118.686 118.548 0.138 RESID 49 (L): HA 4.065 4.065 4.068 -0.003 RESID 49 (L): CA 57.114 57.114 56.708 0.406 RESID 49 (L): CB 41.593 41.593 41.713 -0.120 RESID 49 (L): H 8.671 8.671 7.565 1.106 RESID 50 (G): N 103.264 103.264 105.693 -2.429 RESID 50 (G): CA 44.546 44.546 44.870 -0.324 RESID 50 (G): H 7.422 7.422 7.712 -0.290 RESID 51 (K): N 121.616 121.616 120.741 0.875 RESID 51 (K): HA 4.270 4.270 4.232 0.038 RESID 51 (K): CA 57.328 57.328 56.942 0.386 RESID 51 (K): CB 34.176 34.176 32.532 1.644 RESID 51 (K): H 7.227 7.227 7.565 -0.338 RESID 52 (T): N 112.472 112.472 113.714 -1.242 RESID 52 (T): HA 4.363 4.363 4.601 -0.238 RESID 52 (T): CA 60.280 60.280 59.934 0.346 RESID 52 (T): CB 69.989 69.989 70.637 -0.648 RESID 52 (T): H 8.298 8.298 7.912 0.386 RESID 53 (N): N 118.660 118.660 119.811 -1.151 RESID 53 (N): HA 4.263 4.263 4.454 -0.191 RESID 53 (N): CA 56.566 56.566 56.039 0.527 RESID 53 (N): CB 38.190 38.190 38.396 -0.206 RESID 53 (N): H 8.739 8.739 8.837 -0.098 RESID 54 (K): N 116.241 116.241 117.585 -1.344 RESID 54 (K): HA 4.084 4.084 4.079 0.005 RESID 54 (K): CA 57.551 57.551 58.175 -0.625 RESID 54 (K): CB 32.378 32.378 32.296 0.082 RESID 54 (K): H 7.949 7.949 7.674 0.275 RESID 55 (Q): N 116.389 116.389 116.533 -0.144 RESID 55 (Q): HA 4.183 4.183 4.272 -0.089 RESID 55 (Q): CA 55.621 55.621 55.711 -0.090 RESID 55 (Q): CB 30.523 30.523 29.989 0.534 RESID 55 (Q): H 7.492 7.492 7.758 -0.266 RESID 56 (L): N 120.014 120.014 122.486 -2.472 RESID 56 (L): HA 4.447 4.447 4.237 0.210 RESID 56 (L): CA 55.325 55.325 55.775 -0.450 RESID 56 (L): CB 43.024 43.024 42.336 0.688 RESID 56 (L): H 7.137 7.137 8.214 -1.077 RESID 57 (T): N 115.673 115.673 117.078 -1.405 RESID 57 (T): HA 4.491 4.491 4.597 -0.106 RESID 57 (T): CA 59.638 59.638 59.956 -0.318 RESID 57 (T): CB 71.233 71.233 70.899 0.334 RESID 57 (T): H 8.986 8.986 7.886 1.100 RESID 58 (R): N 121.180 121.180 121.405 -0.225 RESID 58 (R): HA 3.877 3.877 4.051 -0.174 RESID 58 (R): CA 59.817 59.817 59.867 -0.050 RESID 58 (R): CB 29.331 29.331 29.754 -0.423 RESID 58 (R): H 8.783 8.783 8.752 0.031 RESID 59 (S): N 113.863 113.863 113.226 0.637 RESID 59 (S): HA 4.116 4.116 4.237 -0.121 RESID 59 (S): CA 60.988 60.988 61.459 -0.471 RESID 59 (S): CB 62.156 62.156 62.676 -0.520 RESID 59 (S): H 8.198 8.198 8.291 -0.093 RESID 60 (D): N 122.780 122.780 121.548 1.232 RESID 60 (D): HA 4.052 4.052 4.509 -0.457 RESID 60 (D): CA 56.538 56.538 56.675 -0.137 RESID 60 (D): CB 41.978 41.978 41.038 0.940 RESID 60 (D): H 7.623 7.623 7.655 -0.032 RESID 61 (R): N 117.219 117.219 120.213 -2.994 RESID 61 (R): HA 3.719 3.719 4.213 -0.494 RESID 61 (R): CA 59.537 59.537 59.271 0.266 RESID 61 (R): CB 29.604 29.604 30.673 -1.069 RESID 61 (R): H 7.966 7.966 8.070 -0.104 RESID 62 (E): N 118.341 118.341 120.046 -1.705 RESID 62 (E): HA 3.942 3.942 4.109 -0.167 RESID 62 (E): CA 59.036 59.036 59.741 -0.705 RESID 62 (E): CB 29.483 29.483 29.908 -0.425 RESID 62 (E): H 7.556 7.556 8.619 -1.063 RESID 63 (V): N 116.650 116.650 117.432 -0.782 RESID 63 (V): HA 3.581 3.581 3.876 -0.295 RESID 63 (V): CA 64.617 64.617 66.364 -1.747 RESID 63 (V): CB 30.281 30.281 31.476 -1.195 RESID 63 (V): H 7.398 7.398 7.869 -0.471 RESID 64 (L): N 121.502 121.502 122.332 -0.830 RESID 64 (L): HA 3.708 3.708 4.139 -0.431 RESID 64 (L): CA 57.867 57.867 58.504 -0.637 RESID 64 (L): CB 41.936 41.936 41.145 0.791 RESID 64 (L): H 7.889 7.889 7.978 -0.089 RESID 65 (D): N 119.200 119.200 118.693 0.507 RESID 65 (D): HA 4.392 4.392 4.351 0.041 RESID 65 (D): CA 57.262 57.262 57.792 -0.530 RESID 65 (D): CB 39.725 39.725 40.793 -1.068 RESID 65 (D): H 7.846 7.846 8.180 -0.334 RESID 66 (N): N 120.252 120.252 119.241 1.011 RESID 66 (N): HA 4.503 4.503 4.501 0.002 RESID 66 (N): CA 56.090 56.090 55.914 0.175 RESID 66 (N): CB 38.019 38.019 39.096 -1.077 RESID 66 (N): H 7.480 7.480 7.763 -0.283 RESID 67 (W): N 122.830 122.830 122.805 0.025 RESID 67 (W): HA 4.499 4.499 4.110 0.389 RESID 67 (W): CA 58.287 58.287 60.940 -2.653 RESID 67 (W): CB 28.064 28.064 29.043 -0.979 RESID 67 (W): H 8.730 8.730 8.659 0.071 RESID 68 (R): N 120.279 120.279 118.450 1.829 RESID 68 (R): HA 4.843 4.843 3.096 1.747 RESID 68 (R): CA 58.177 58.177 58.273 -0.096 RESID 68 (R): CB 28.306 28.306 29.218 -0.912 RESID 68 (R): H 7.976 7.976 7.553 0.423 RESID 69 (E): N 121.656 121.656 120.515 1.141 RESID 69 (E): HA 4.282 4.282 4.114 0.169 RESID 69 (E): CA 59.305 59.305 58.456 0.849 RESID 69 (E): CB 29.982 29.982 28.957 1.025 RESID 69 (E): H 8.676 8.676 7.309 1.367 RESID 70 (L): N 120.066 120.066 119.596 0.470 RESID 70 (L): HA 4.135 4.135 4.199 -0.064 RESID 70 (L): CA 58.001 58.001 57.762 0.239 RESID 70 (L): CB 42.370 42.370 42.038 0.332 RESID 70 (L): H 7.963 7.963 8.034 -0.071 RESID 71 (E): N 118.326 118.326 118.739 -0.413 RESID 71 (E): HA 3.565 3.565 3.919 -0.354 RESID 71 (E): CA 59.318 59.318 58.864 0.454 RESID 71 (E): CB 30.170 30.170 29.736 0.434 RESID 71 (E): H 8.278 8.278 7.638 0.640 RESID 72 (M): N 117.881 117.881 114.474 3.407 RESID 72 (M): HA 4.163 4.163 4.430 -0.267 RESID 72 (M): CA 57.906 57.906 57.684 0.222 RESID 72 (M): CB 32.006 32.006 33.256 -1.250 RESID 72 (M): H 7.966 7.966 7.335 0.631 RESID 73 (K): N 119.844 119.844 119.324 0.520 RESID 73 (K): HA 4.057 4.057 4.240 -0.183 RESID 73 (K): CA 58.117 58.117 57.665 0.452 RESID 73 (K): CB 32.393 32.393 32.031 0.362 RESID 73 (K): H 7.959 7.959 7.769 0.190 RESID 74 (A): N 120.588 120.588 122.380 -1.792 RESID 74 (A): HA 4.017 4.017 4.294 -0.277 RESID 74 (A): CA 53.110 53.110 52.408 0.702 RESID 74 (A): CB 18.496 18.496 19.027 -0.531 RESID 74 (A): H 7.504 7.504 7.502 0.002 RESID 75 (R): N 111.895 111.895 115.268 -3.373 RESID 75 (R): HA 3.805 3.805 3.977 -0.172 RESID 75 (R): CA 57.373 57.373 57.125 0.248 RESID 75 (R): CB 27.396 27.396 27.762 -0.366 RESID 75 (R): H 7.550 7.550 7.796 -0.246 RESID 76 (K): N 114.585 114.585 117.812 -3.227 RESID 76 (K): HA 4.114 4.114 4.299 -0.185 RESID 76 (K): CA 55.502 55.502 55.839 -0.337 RESID 76 (K): CB 32.276 32.276 34.734 -2.458 RESID 76 (K): H 7.810 7.810 7.819 -0.009 RESID 77 (R): N 119.199 119.199 124.007 -4.808 RESID 77 (R): HA 4.048 4.048 4.247 -0.199 RESID 77 (R): CA 55.690 55.690 54.894 0.796 RESID 77 (R): CB 30.476 30.476 29.026 1.450 RESID 77 (R): H 7.916 7.916 8.419 -0.503 RESID 78 (L): HA 4.163 4.163 4.031 0.132 RESID 80 (T): N 110.230 110.230 112.931 -2.701 RESID 80 (T): HA 4.526 4.526 4.524 0.002 RESID 80 (T): CA 58.081 58.081 60.264 -2.183 RESID 80 (T): CB 67.980 67.980 70.348 -2.368 RESID 80 (T): H 6.530 6.530 7.514 -0.984 RESID 81 (T): N 114.552 114.552 117.771 -3.219 RESID 81 (T): HA 4.260 4.260 4.617 -0.357 RESID 81 (T): CA 61.767 61.767 63.296 -1.529 RESID 81 (T): CB 68.383 68.383 69.796 -1.413 RESID 81 (T): H 7.674 7.674 8.451 -0.777 RESID 82 (L): N 127.155 127.155 125.035 2.120 RESID 82 (L): HA 3.992 3.992 4.299 -0.307 RESID 82 (L): CA 52.714 52.714 53.782 -1.068 RESID 82 (L): CB 39.378 39.378 40.989 -1.611 RESID 82 (L): H 8.465 8.465 7.507 0.958 RESID 83 (F): N 113.552 113.552 117.505 -3.953 RESID 83 (F): HA 5.922 5.922 5.661 0.261 RESID 83 (F): CA 53.664 53.664 54.590 -0.926 RESID 83 (F): CB 43.049 43.049 41.805 1.244 RESID 83 (F): H 6.370 6.370 6.991 -0.621 RESID 84 (F): N 116.628 116.628 118.766 -2.138 RESID 84 (F): HA 5.275 5.275 5.138 0.137 RESID 84 (F): CA 55.351 55.351 56.766 -1.415 RESID 84 (F): CB 42.823 42.823 44.005 -1.181 RESID 84 (F): H 9.579 9.579 9.093 0.486 RESID 85 (I): N 113.827 113.827 114.821 -0.994 RESID 85 (I): HA 5.142 5.142 5.051 0.091 RESID 85 (I): CA 59.286 59.286 59.079 0.207 RESID 85 (I): CB 41.287 41.287 41.737 -0.450 RESID 85 (I): H 9.410 9.410 8.278 1.132 RESID 86 (E): N 124.724 124.724 124.346 0.378 RESID 86 (E): HA 3.625 3.625 3.772 -0.147 RESID 86 (E): CA 60.716 60.716 60.533 0.183 RESID 86 (E): CB 29.010 29.010 29.762 -0.752 RESID 86 (E): H 9.957 9.957 8.669 1.288 RESID 87 (T): N 106.336 106.336 111.423 -5.087 RESID 87 (T): HA 3.695 3.695 4.114 -0.419 RESID 87 (T): CA 63.680 63.680 64.844 -1.164 RESID 87 (T): CB 67.530 67.530 68.382 -0.852 RESID 87 (T): H 7.659 7.659 8.200 -0.541 RESID 88 (D): N 119.814 119.814 119.562 0.252 RESID 88 (D): HA 4.214 4.214 4.963 -0.749 RESID 88 (D): CA 56.498 56.498 54.768 1.730 RESID 88 (D): CB 41.081 41.081 42.213 -1.132 RESID 88 (D): H 7.605 7.605 8.006 -0.401 RESID 89 (I): N 113.246 113.246 119.068 -5.822 RESID 89 (I): HA 3.814 3.814 4.425 -0.611 RESID 89 (I): CA 58.507 58.507 61.562 -3.054 RESID 89 (I): CB 36.800 36.800 39.553 -2.753 RESID 89 (I): H 6.538 6.538 7.691 -1.153 RESID 90 (R): N 119.499 119.499 122.195 -2.696 RESID 90 (R): HA 3.616 3.616 4.181 -0.565 RESID 90 (R): CA 62.065 62.065 61.255 0.810 RESID 90 (R): CB 28.893 28.893 28.494 0.399 RESID 90 (R): H 7.721 7.721 8.472 -0.751 RESID 92 (M): N 113.492 113.492 114.540 -1.048 RESID 92 (M): HA 4.175 4.175 4.524 -0.349 RESID 92 (M): CA 55.799 55.799 56.036 -0.237 RESID 92 (M): CB 33.950 33.950 34.802 -0.852 RESID 92 (M): H 7.549 7.549 7.617 -0.069 RESID 93 (L): N 117.943 117.943 118.452 -0.509 RESID 93 (L): HA 4.434 4.434 4.182 0.252 RESID 93 (L): CA 52.855 52.855 55.713 -2.858 RESID 93 (L): CB 42.859 42.859 42.253 0.606 RESID 93 (L): H 7.297 7.297 7.449 -0.152 RESID 94 (Q): N 121.536 121.536 117.894 3.642 RESID 94 (Q): HA 4.168 4.168 4.417 -0.249 RESID 94 (Q): CA 56.091 56.091 55.158 0.933 RESID 94 (Q): CB 29.163 29.163 31.159 -1.996 RESID 94 (Q): H 8.675 8.675 8.224 0.451 RESID 95 (D): N 123.380 123.380 127.332 -3.952 RESID 95 (D): HA 3.884 3.884 4.361 -0.477 RESID 95 (D): CA 58.493 58.493 56.696 1.797 RESID 95 (D): CB 40.180 40.180 40.579 -0.399 RESID 95 (D): H 8.804 8.804 8.869 -0.065 RESID 96 (R): N 115.337 115.337 117.862 -2.525 RESID 96 (R): HA 4.089 4.089 4.374 -0.285 RESID 96 (R): CA 57.807 57.807 56.348 1.459 RESID 96 (R): CB 29.431 29.431 29.300 0.131 RESID 96 (R): H 8.652 8.652 8.312 0.340 RESID 97 (L): N 118.485 118.485 121.200 -2.715 RESID 97 (L): HA 4.390 4.390 4.232 0.158 RESID 97 (L): CA 54.411 54.411 55.168 -0.757 RESID 97 (L): CB 44.094 44.094 42.830 1.264 RESID 97 (L): H 7.776 7.776 7.446 0.330 RESID 98 (R): N 119.863 119.863 116.559 3.304 RESID 98 (R): HA 3.909 3.909 4.111 -0.202 RESID 98 (R): CA 62.291 62.291 56.594 5.697 RESID 98 (R): CB 27.825 27.825 28.614 -0.789 RESID 98 (R): H 7.553 7.553 7.445 0.108 RESID 100 (S): N 111.387 111.387 115.565 -4.178 RESID 100 (S): HA 4.360 4.360 4.375 -0.015 RESID 100 (S): CA 59.923 59.923 59.336 0.587 RESID 100 (S): CB 63.304 63.304 64.214 -0.910 RESID 100 (S): H 7.616 7.616 8.480 -0.864 RESID 101 (F): N 123.367 123.367 124.058 -0.691 RESID 101 (F): HA 3.706 3.706 4.033 -0.327 RESID 101 (F): CA 62.716 62.716 61.663 1.053 RESID 101 (F): CB 38.645 38.645 38.829 -0.184 RESID 101 (F): H 7.722 7.722 8.185 -0.463 RESID 102 (A): N 117.466 117.466 118.427 -0.961 RESID 102 (A): HA 3.876 3.876 4.148 -0.272 RESID 102 (A): CA 54.538 54.538 54.689 -0.151 RESID 102 (A): CB 18.130 18.130 18.187 -0.057 RESID 102 (A): H 8.525 8.525 8.837 -0.312 RESID 103 (K): N 115.077 115.077 116.330 -1.253 RESID 103 (K): HA 4.065 4.065 4.439 -0.374 RESID 103 (K): CA 56.736 56.736 57.184 -0.448 RESID 103 (K): CB 32.047 32.047 33.106 -1.059 RESID 103 (K): H 7.000 7.000 7.933 -0.933 RESID 104 (A): N 119.948 119.948 122.766 -2.818 RESID 104 (A): HA 3.808 3.808 4.297 -0.489 RESID 104 (A): CA 53.999 53.999 53.641 0.358 RESID 104 (A): CB 17.915 17.915 18.559 -0.644 RESID 104 (A): H 7.955 7.955 7.679 0.276 RESID 105 (I): N 116.011 116.011 120.127 -4.116 RESID 105 (I): HA 3.449 3.449 3.896 -0.447 RESID 105 (I): CA 64.199 64.199 65.064 -0.865 RESID 105 (I): CB 32.997 32.997 35.186 -2.189 RESID 105 (I): H 7.030 7.030 8.311 -1.281 RESID 106 (P): HA 4.033 4.033 4.402 -0.369 RESID 106 (P): CA 65.922 65.922 65.949 -0.027 RESID 106 (P): CB 30.963 30.963 30.887 0.076 RESID 107 (C): N 115.533 115.533 115.513 0.020 RESID 107 (C): HA 3.874 3.874 4.303 -0.429 RESID 107 (C): CA 61.937 61.937 61.639 0.298 RESID 107 (C): CB 26.904 26.904 27.584 -0.680 RESID 107 (C): H 6.558 6.558 7.705 -1.147 RESID 108 (L): HA 3.853 3.853 4.312 -0.459 RESID 109 (R): N 120.576 120.576 117.808 2.768 RESID 109 (R): HA 4.392 4.392 4.333 0.059 RESID 109 (R): CA 58.461 58.461 58.551 -0.090 RESID 109 (R): CB 30.267 30.267 29.628 0.639 RESID 109 (R): H 8.507 8.507 7.949 0.558 RESID 110 (H): N 122.218 122.218 122.145 0.073 RESID 110 (H): HA 4.086 4.086 4.371 -0.285 RESID 110 (H): CA 60.758 60.758 59.184 1.574 RESID 110 (H): CB 30.895 30.895 29.930 0.965 RESID 110 (H): H 7.998 7.998 8.406 -0.408 RESID 111 (I): N 105.612 105.612 109.961 -4.349 RESID 111 (I): HA 4.330 4.330 4.395 -0.065 RESID 111 (I): CA 60.593 60.593 60.675 -0.082 RESID 111 (I): CB 36.950 36.950 39.228 -2.278 RESID 111 (I): H 6.904 6.904 7.205 -0.301 RESID 112 (R): N 114.782 114.782 118.482 -3.700 RESID 112 (R): HA 3.901 3.901 4.038 -0.137 RESID 112 (R): CA 57.315 57.315 56.740 0.574 RESID 112 (R): CB 26.240 26.240 28.184 -1.944 RESID 112 (R): H 7.660 7.660 7.890 -0.230 RESID 113 (R): N 114.996 114.996 117.646 -2.650 RESID 113 (R): HA 4.250 4.250 4.432 -0.182 RESID 113 (R): CA 55.654 55.654 56.512 -0.858 RESID 113 (R): CB 33.122 33.122 32.849 0.273 RESID 113 (R): H 8.149 8.149 7.966 0.183 RESID 114 (I): N 112.019 112.019 110.896 1.123 RESID 114 (I): HA 4.874 4.874 4.837 0.037 RESID 114 (I): CA 56.602 56.602 59.354 -2.752 RESID 114 (I): CB 42.400 42.400 41.489 0.911 RESID 114 (I): H 6.810 6.810 7.292 -0.482 RESID 115 (R): N 122.894 122.894 118.110 4.784 RESID 115 (R): HA 4.357 4.357 4.647 -0.290 RESID 115 (R): CA 54.112 54.112 54.212 -0.100 RESID 115 (R): CB 33.058 33.058 34.566 -1.508 RESID 115 (R): H 8.822 8.822 8.403 0.419 RESID 116 (E): N 118.962 118.962 119.089 -0.127 RESID 116 (E): HA 5.315 5.315 4.796 0.519 RESID 116 (E): CA 53.102 53.102 54.692 -1.590 RESID 116 (E): CB 34.934 34.934 32.308 2.626 RESID 116 (E): H 8.329 8.329 8.440 -0.111 RESID 117 (E): N 124.627 124.627 124.326 0.301 RESID 117 (E): HA 4.531 4.531 4.626 -0.095 RESID 117 (E): CA 55.112 55.112 55.373 -0.261 RESID 117 (E): CB 33.333 33.333 31.907 1.426 RESID 117 (E): H 9.028 9.028 8.453 0.575 RESID 118 (R): N 127.916 127.916 128.377 -0.461 RESID 118 (R): HA 4.612 4.612 4.293 0.319 RESID 118 (R): CA 55.793 55.793 55.702 0.091 RESID 118 (R): CB 30.141 30.141 29.148 0.993 RESID 118 (R): H 8.952 8.952 8.724 0.228 RESID 119 (C): N 126.785 126.785 127.906 -1.121 RESID 119 (C): HA 4.658 4.658 4.683 -0.025 RESID 119 (C): CA 56.448 56.448 57.088 -0.640 RESID 119 (C): CB 28.192 28.192 26.425 1.767 RESID 119 (C): H 8.831 8.831 8.169 0.662 RESID 120 (G): N 117.456 117.456 114.598 2.858 RESID 120 (G): CA 44.512 44.512 45.385 -0.873 RESID 120 (G): H 8.873 8.873 8.095 0.778 RESID 122 (L): N 121.777 121.777 119.385 2.392 RESID 122 (L): HA 4.438 4.438 4.577 -0.139 RESID 122 (L): CA 53.609 53.609 53.143 0.466 RESID 122 (L): CB 44.979 44.979 44.584 0.395 RESID 122 (L): H 7.270 7.270 7.347 -0.077 RESID 123 (T): N 118.668 118.668 114.115 4.553 RESID 123 (T): HA 4.407 4.407 4.699 -0.292 RESID 123 (T): CA 61.769 61.769 61.615 0.154 RESID 123 (T): CB 69.263 69.263 71.067 -1.804 RESID 123 (T): H 7.649 7.649 7.980 -0.331 RESID 124 (F): N 125.265 125.265 123.428 1.837 RESID 124 (F): HA 4.271 4.271 5.592 -1.321 RESID 124 (F): CA 56.587 56.587 55.441 1.146 RESID 124 (F): CB 42.028 42.028 42.204 -0.176 RESID 124 (F): H 8.553 8.553 8.634 -0.081 RESID 125 (Y): N 118.544 118.544 115.747 2.797 RESID 125 (Y): HA 5.286 5.286 5.001 0.285 RESID 125 (Y): CA 55.750 55.750 57.285 -1.535 RESID 125 (Y): CB 40.118 40.118 41.289 -1.171 RESID 125 (Y): H 8.616 8.616 9.236 -0.620 RESID 126 (Y): N 115.848 115.848 119.010 -3.162 RESID 126 (Y): HA 5.260 5.260 5.650 -0.390 RESID 126 (Y): CA 53.928 53.928 53.171 0.757 RESID 126 (Y): CB 37.942 37.942 39.612 -1.670 RESID 126 (Y): H 8.357 8.357 7.961 0.396 RESID 127 (P): HA 4.622 4.622 4.438 0.184 RESID 127 (P): CA 62.929 62.929 62.876 0.053 RESID 128 (G): N 108.039 108.039 113.595 -5.556 RESID 128 (G): CA 44.707 44.707 45.633 -0.926 RESID 128 (G): H 7.730 7.730 7.944 -0.214 RESID 129 (S): N 114.228 114.228 116.486 -2.258 RESID 129 (S): HA 4.438 4.438 4.841 -0.403 RESID 129 (S): CA 57.566 57.566 57.615 -0.049 RESID 129 (S): CB 63.772 63.772 65.946 -2.174 RESID 129 (S): H 8.102 8.102 8.265 -0.163 N HA C CA CB H RESID 4 (I): 1.005 -0.477 ----- 1.528 -1.079 -0.112 RESID 5 (R): 1.596 0.308 ----- -2.643 -0.185 -0.350 RESID 6 (I): 4.200 -0.445 ----- 1.502 -0.715 0.401 RESID 7 (V): 5.300 -0.407 ----- 0.215 -1.486 0.868 RESID 9 (Q): 1.469 -0.349 ----- -0.132 0.706 0.014 RESID 10 (I): 9.522 -0.457 ----- 0.529 -2.237 1.830 RESID 11 (T): ----- -0.040 ----- -0.365 1.044 ----- RESID 12 (D): 0.777 -0.250 ----- 0.345 0.224 0.108 RESID 13 (E): -0.322 -0.370 ----- 1.295 -0.501 -0.142 RESID 14 (E): 0.661 -0.330 ----- 1.039 1.415 -0.005 RESID 15 (F): 0.937 -0.511 ----- 0.153 0.195 -0.056 RESID 16 (K): -0.967 -0.008 ----- 0.083 1.118 0.012 RESID 17 (T): -1.889 0.021 ----- -1.226 0.521 0.226 RESID 18 (I): 1.420 -0.434 ----- 1.232 -0.855 -0.093 RESID 20 (K): 3.548 -0.127 ----- 0.346 0.134 0.071 RESID 21 (Y): -2.583 0.016 ----- -0.854 -1.207 0.238 RESID 22 (Q): 3.000 -0.406 ----- 0.116 -0.332 -1.123 RESID 23 (L): 0.738 -0.180 ----- -0.053 1.264 -0.479 RESID 24 (G): -3.854 ----- ----- 0.255 ----- -0.663 RESID 25 (R): 1.594 -0.411 ----- 0.612 -1.290 0.721 RESID 26 (L): 1.344 -0.387 ----- 2.239 -1.387 0.650 RESID 27 (T): -0.090 0.206 ----- -1.834 ----- -0.878 RESID 28 (L): 2.020 -0.334 ----- -1.106 -1.621 0.318 RESID 29 (E): -1.841 -0.080 ----- 0.378 -0.379 -0.265 RESID 30 (M): 1.226 -0.345 ----- 0.001 -0.819 0.197 RESID 31 (M): 0.003 -0.163 ----- -0.490 -0.011 0.121 RESID 32 (N): -2.339 0.611 ----- -2.788 -1.921 0.151 RESID 33 (E): 6.090 0.010 ----- 0.762 -0.246 0.038 RESID 34 (I): -1.734 -0.239 ----- 0.448 0.094 0.072 RESID 35 (V): 1.200 -0.075 ----- -0.117 0.472 0.283 RESID 36 (S): -1.374 0.041 ----- -0.183 -0.566 0.562 RESID 37 (K): -2.620 0.132 ----- -1.278 -1.700 -0.971 RESID 38 (M): 0.444 -0.720 ----- 1.505 -0.063 -0.224 RESID 39 (D): 0.316 -0.236 ----- 1.670 2.536 0.758 RESID 40 (D): -3.392 -0.123 ----- -0.185 0.325 0.821 RESID 41 (F): 0.126 -0.045 ----- 1.948 1.066 0.510 RESID 42 (L): -1.684 -0.136 ----- -0.201 0.590 0.174 RESID 43 (M): 2.852 0.014 ----- -1.563 -1.468 0.916 RESID 44 (K): 2.696 -0.154 ----- -0.177 -0.839 0.014 RESID 46 (S): 0.494 -0.402 ----- 0.049 -0.344 0.502 RESID 47 (K): -1.395 -0.340 ----- 0.550 0.332 0.184 RESID 48 (I): 1.414 -0.431 ----- 1.811 -0.250 -0.116 RESID 49 (L): 0.138 -0.003 ----- 0.406 -0.120 1.106 RESID 50 (G): -2.429 ----- ----- -0.324 ----- -0.290 RESID 51 (K): 0.875 0.038 ----- 0.386 1.644 -0.338 RESID 52 (T): -1.242 -0.238 ----- 0.346 -0.648 0.386 RESID 53 (N): -1.151 -0.191 ----- 0.527 -0.206 -0.098 RESID 54 (K): -1.344 0.005 ----- -0.625 0.082 0.275 RESID 55 (Q): -0.144 -0.089 ----- -0.090 0.534 -0.266 RESID 56 (L): -2.472 0.210 ----- -0.450 0.688 -1.077 RESID 57 (T): -1.405 -0.106 ----- -0.318 0.334 1.100 RESID 58 (R): -0.225 -0.174 ----- -0.050 -0.423 0.031 RESID 59 (S): 0.637 -0.121 ----- -0.471 -0.520 -0.093 RESID 60 (D): 1.232 -0.457 ----- -0.137 0.940 -0.032 RESID 61 (R): -2.994 -0.494 ----- 0.266 -1.069 -0.104 RESID 62 (E): -1.705 -0.167 ----- -0.705 -0.425 -1.063 RESID 63 (V): -0.782 -0.295 ----- -1.747 -1.195 -0.471 RESID 64 (L): -0.830 -0.431 ----- -0.637 0.791 -0.089 RESID 65 (D): 0.507 0.041 ----- -0.530 -1.068 -0.334 RESID 66 (N): 1.011 0.002 ----- 0.175 -1.077 -0.283 RESID 67 (W): 0.025 0.389 ----- -2.653 -0.979 0.071 RESID 68 (R): 1.829 1.747 ----- -0.096 -0.912 0.423 RESID 69 (E): 1.141 0.169 ----- 0.849 1.025 1.367 RESID 70 (L): 0.470 -0.064 ----- 0.239 0.332 -0.071 RESID 71 (E): -0.413 -0.354 ----- 0.454 0.434 0.640 RESID 72 (M): 3.407 -0.267 ----- 0.222 -1.250 0.631 RESID 73 (K): 0.520 -0.183 ----- 0.452 0.362 0.190 RESID 74 (A): -1.792 -0.277 ----- 0.702 -0.531 0.002 RESID 75 (R): -3.373 -0.172 ----- 0.248 -0.366 -0.246 RESID 76 (K): -3.227 -0.185 ----- -0.337 -2.458 -0.009 RESID 77 (R): -4.808 -0.199 ----- 0.796 1.450 -0.503 RESID 78 (L): ----- 0.132 ----- ----- ----- ----- RESID 80 (T): -2.701 0.002 ----- -2.183 -2.368 -0.984 RESID 81 (T): -3.219 -0.357 ----- -1.529 -1.413 -0.777 RESID 82 (L): 2.120 -0.307 ----- -1.068 -1.611 0.958 RESID 83 (F): -3.953 0.261 ----- -0.926 1.244 -0.621 RESID 84 (F): -2.138 0.137 ----- -1.415 -1.181 0.486 RESID 85 (I): -0.994 0.091 ----- 0.207 -0.450 1.132 RESID 86 (E): 0.378 -0.147 ----- 0.183 -0.752 1.288 RESID 87 (T): -5.087 -0.419 ----- -1.164 -0.852 -0.541 RESID 88 (D): 0.252 -0.749 ----- 1.730 -1.132 -0.401 RESID 89 (I): -5.822 -0.611 ----- -3.054 -2.753 -1.153 RESID 90 (R): -2.696 -0.565 ----- 0.810 0.399 -0.751 RESID 92 (M): -1.048 -0.349 ----- -0.237 -0.852 -0.069 RESID 93 (L): -0.509 0.252 ----- -2.858 0.606 -0.152 RESID 94 (Q): 3.642 -0.249 ----- 0.933 -1.996 0.451 RESID 95 (D): -3.952 -0.477 ----- 1.797 -0.399 -0.065 RESID 96 (R): -2.525 -0.285 ----- 1.459 0.131 0.340 RESID 97 (L): -2.715 0.158 ----- -0.757 1.264 0.330 RESID 98 (R): 3.304 -0.202 ----- 5.697 -0.789 0.108 RESID 100 (S): -4.178 -0.015 ----- 0.587 -0.910 -0.864 RESID 101 (F): -0.691 -0.327 ----- 1.053 -0.184 -0.463 RESID 102 (A): -0.961 -0.272 ----- -0.151 -0.057 -0.312 RESID 103 (K): -1.253 -0.374 ----- -0.448 -1.059 -0.933 RESID 104 (A): -2.818 -0.489 ----- 0.358 -0.644 0.276 RESID 105 (I): -4.116 -0.447 ----- -0.865 -2.189 -1.281 RESID 106 (P): ----- -0.369 ----- -0.027 0.076 ----- RESID 107 (C): 0.020 -0.429 ----- 0.298 -0.680 -1.147 RESID 108 (L): ----- -0.459 ----- ----- ----- ----- RESID 109 (R): 2.768 0.059 ----- -0.090 0.639 0.558 RESID 110 (H): 0.073 -0.285 ----- 1.574 0.965 -0.408 RESID 111 (I): -4.349 -0.065 ----- -0.082 -2.278 -0.301 RESID 112 (R): -3.700 -0.137 ----- 0.574 -1.944 -0.230 RESID 113 (R): -2.650 -0.182 ----- -0.858 0.273 0.183 RESID 114 (I): 1.123 0.037 ----- -2.752 0.911 -0.482 RESID 115 (R): 4.784 -0.290 ----- -0.100 -1.508 0.419 RESID 116 (E): -0.127 0.519 ----- -1.590 2.626 -0.111 RESID 117 (E): 0.301 -0.095 ----- -0.261 1.426 0.575 RESID 118 (R): -0.461 0.319 ----- 0.091 0.993 0.228 RESID 119 (C): -1.121 -0.025 ----- -0.640 1.767 0.662 RESID 120 (G): 2.858 ----- ----- -0.873 ----- 0.778 RESID 122 (L): 2.392 -0.139 ----- 0.466 0.395 -0.077 RESID 123 (T): 4.553 -0.292 ----- 0.154 -1.804 -0.331 RESID 124 (F): 1.837 -1.321 ----- 1.146 -0.176 -0.081 RESID 125 (Y): 2.797 0.285 ----- -1.535 -1.171 -0.620 RESID 126 (Y): -3.162 -0.390 ----- 0.757 -1.670 0.396 RESID 127 (P): ----- 0.184 ----- 0.053 ----- ----- RESID 128 (G): -5.556 ----- ----- -0.926 ----- -0.214 RESID 129 (S): -2.258 -0.403 ----- -0.049 -2.174 -0.163 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 115 Average Difference: 0.263 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 124 Average Difference: 0.147 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 118 Average Difference: 0.031 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 112 Average Difference: 0.309 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 115 Average Difference: -0.013 +/- 0.581 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 120.816 -0.053 RESID 3 (D): HA 4.487 4.487 4.886 -0.399 RESID 3 (D): CA 54.131 54.131 53.611 0.520 RESID 3 (D): CB 40.887 40.887 40.203 0.684 RESID 3 (D): H 8.327 8.327 8.631 -0.304 RESID 4 (I): N 121.147 121.147 121.149 -0.002 RESID 4 (I): HA 4.045 4.045 4.524 -0.479 RESID 4 (I): CA 60.723 60.723 58.645 2.078 RESID 4 (I): CB 38.460 38.460 40.806 -2.346 RESID 4 (I): H 7.971 7.971 7.928 0.043 RESID 5 (R): N 123.685 123.685 122.886 0.799 RESID 5 (R): HA 4.471 4.471 4.287 0.184 RESID 5 (R): CA 54.419 54.419 56.466 -2.047 RESID 5 (R): CB 30.142 30.142 31.248 -1.106 RESID 5 (R): H 8.067 8.067 8.142 -0.075 RESID 6 (I): N 124.881 124.881 112.771 12.110 RESID 6 (I): HA 3.783 3.783 4.542 -0.759 RESID 6 (I): CA 63.441 63.441 61.130 2.311 RESID 6 (I): CB 38.184 38.184 39.864 -1.680 RESID 6 (I): H 9.083 9.083 8.755 0.328 RESID 7 (V): N 120.527 120.527 116.078 4.449 RESID 7 (V): HA 4.091 4.091 4.599 -0.508 RESID 7 (V): CA 58.665 58.665 58.826 -0.161 RESID 7 (V): CB 31.692 31.692 33.340 -1.648 RESID 7 (V): H 9.067 9.067 7.884 1.183 RESID 9 (Q): N 120.479 120.479 120.231 0.248 RESID 9 (Q): HA 3.860 3.860 4.154 -0.294 RESID 9 (Q): CA 55.899 55.899 56.372 -0.473 RESID 9 (Q): CB 29.822 29.822 28.871 0.951 RESID 9 (Q): H 8.305 8.305 8.420 -0.115 RESID 10 (I): N 125.746 125.746 116.596 9.150 RESID 10 (I): HA 4.050 4.050 4.543 -0.493 RESID 10 (I): CA 60.287 60.287 59.895 0.392 RESID 10 (I): CB 37.150 37.150 39.446 -2.296 RESID 10 (I): H 10.040 10.040 8.264 1.776 RESID 11 (T): HA 4.459 4.459 4.511 -0.052 RESID 11 (T): CA 60.124 60.124 60.036 0.088 RESID 11 (T): CB 71.036 71.036 70.586 0.450 RESID 12 (D): N 121.634 121.634 120.994 0.640 RESID 12 (D): HA 4.233 4.233 4.497 -0.264 RESID 12 (D): CA 57.791 57.791 57.523 0.268 RESID 12 (D): CB 40.845 40.845 40.563 0.282 RESID 12 (D): H 8.892 8.892 8.802 0.090 RESID 13 (E): N 117.207 117.207 117.743 -0.536 RESID 13 (E): HA 3.849 3.849 4.149 -0.300 RESID 13 (E): CA 59.683 59.683 58.725 0.958 RESID 13 (E): CB 29.155 29.155 29.531 -0.376 RESID 13 (E): H 8.421 8.421 8.592 -0.171 RESID 14 (E): N 118.579 118.579 117.338 1.241 RESID 14 (E): HA 3.977 3.977 4.435 -0.458 RESID 14 (E): CA 58.493 58.493 56.959 1.534 RESID 14 (E): CB 31.415 31.415 30.265 1.150 RESID 14 (E): H 7.647 7.647 7.952 -0.305 RESID 15 (F): N 122.867 122.867 122.520 0.347 RESID 15 (F): HA 3.845 3.845 4.248 -0.403 RESID 15 (F): CA 61.006 61.006 61.383 -0.377 RESID 15 (F): CB 39.857 39.857 39.198 0.659 RESID 15 (F): H 8.823 8.823 9.054 -0.231 RESID 16 (K): N 115.192 115.192 117.234 -2.042 RESID 16 (K): HA 3.963 3.963 4.036 -0.073 RESID 16 (K): CA 58.086 58.086 58.393 -0.307 RESID 16 (K): CB 32.608 32.608 31.144 1.464 RESID 16 (K): H 7.742 7.742 7.812 -0.070 RESID 17 (T): N 108.709 108.709 113.207 -4.498 RESID 17 (T): HA 4.269 4.269 4.211 0.058 RESID 17 (T): CA 61.767 61.767 63.233 -1.466 RESID 17 (T): CB 69.956 69.956 69.505 0.451 RESID 17 (T): H 7.518 7.518 7.797 -0.279 RESID 18 (I): N 124.707 124.707 123.014 1.693 RESID 18 (I): HA 3.612 3.612 4.408 -0.796 RESID 18 (I): CA 59.401 59.401 57.810 1.591 RESID 18 (I): CB 38.283 38.283 38.815 -0.532 RESID 18 (I): H 7.063 7.063 7.458 -0.395 RESID 20 (K): N 124.646 124.646 119.971 4.675 RESID 20 (K): HA 3.709 3.709 3.919 -0.210 RESID 20 (K): CA 59.180 59.180 59.179 0.001 RESID 20 (K): CB 31.439 31.439 31.407 0.032 RESID 20 (K): H 8.639 8.639 8.527 0.112 RESID 21 (Y): N 115.093 115.093 116.614 -1.521 RESID 21 (Y): HA 4.314 4.314 4.342 -0.028 RESID 21 (Y): CA 58.914 58.914 59.614 -0.700 RESID 21 (Y): CB 36.177 36.177 37.414 -1.237 RESID 21 (Y): H 7.897 7.897 7.650 0.247 RESID 22 (Q): N 119.745 119.745 116.117 3.628 RESID 22 (Q): HA 3.926 3.926 4.365 -0.439 RESID 22 (Q): CA 56.606 56.606 56.020 0.586 RESID 22 (Q): CB 29.465 29.465 30.407 -0.942 RESID 22 (Q): H 6.759 6.759 8.079 -1.320 RESID 23 (L): N 118.619 118.619 120.084 -1.465 RESID 23 (L): HA 3.852 3.852 4.079 -0.227 RESID 23 (L): CA 56.569 56.569 56.707 -0.138 RESID 23 (L): CB 43.590 43.590 42.550 1.040 RESID 23 (L): H 7.115 7.115 8.000 -0.885 RESID 24 (G): N 103.606 103.606 106.628 -3.022 RESID 24 (G): CA 46.923 46.923 45.089 1.834 RESID 24 (G): H 7.541 7.541 7.869 -0.328 RESID 25 (R): N 126.033 126.033 119.151 6.882 RESID 25 (R): HA 4.280 4.280 3.976 0.304 RESID 25 (R): CA 55.373 55.373 57.181 -1.808 RESID 25 (R): CB 29.946 29.946 29.974 -0.028 RESID 25 (R): H 8.850 8.850 8.667 0.183 RESID 26 (L): N 121.287 121.287 117.830 3.457 RESID 26 (L): HA 4.258 4.258 4.463 -0.205 RESID 26 (L): CA 56.596 56.596 54.334 2.262 RESID 26 (L): CB 42.745 42.745 44.364 -1.619 RESID 26 (L): H 8.017 8.017 7.743 0.274 RESID 27 (T): N 110.943 110.943 109.912 1.031 RESID 27 (T): HA 4.626 4.626 4.540 0.086 RESID 27 (T): CA 58.272 58.272 61.068 -2.796 RESID 27 (T): H 7.129 7.129 7.837 -0.708 RESID 28 (L): N 124.601 124.601 122.622 1.979 RESID 28 (L): HA 3.227 3.227 3.654 -0.427 RESID 28 (L): CA 57.834 57.834 58.888 -1.054 RESID 28 (L): CB 39.912 39.912 41.553 -1.641 RESID 28 (L): H 8.404 8.404 8.016 0.388 RESID 29 (E): N 117.021 117.021 118.581 -1.560 RESID 29 (E): HA 3.886 3.886 3.845 0.041 RESID 29 (E): CA 59.967 59.967 59.496 0.471 RESID 29 (E): CB 28.813 28.813 29.308 -0.495 RESID 29 (E): H 8.361 8.361 8.629 -0.268 RESID 30 (M): N 119.159 119.159 118.357 0.802 RESID 30 (M): HA 3.999 3.999 4.345 -0.346 RESID 30 (M): CA 58.946 58.946 58.135 0.811 RESID 30 (M): CB 31.941 31.941 32.397 -0.456 RESID 30 (M): H 7.541 7.541 7.335 0.206 RESID 31 (M): N 117.316 117.316 118.425 -1.109 RESID 31 (M): HA 3.833 3.833 3.984 -0.151 RESID 31 (M): CA 58.966 58.966 59.175 -0.209 RESID 31 (M): CB 32.253 32.253 32.216 0.037 RESID 31 (M): H 8.310 8.310 7.951 0.359 RESID 32 (N): N 116.639 116.639 119.310 -2.671 RESID 32 (N): HA 4.958 4.958 4.396 0.562 RESID 32 (N): CA 54.275 54.275 56.724 -2.450 RESID 32 (N): CB 36.915 36.915 38.420 -1.505 RESID 32 (N): H 8.728 8.728 8.625 0.103 RESID 33 (E): N 125.338 125.338 118.529 6.809 RESID 33 (E): HA 4.186 4.186 4.139 0.047 RESID 33 (E): CA 59.511 59.511 58.902 0.609 RESID 33 (E): CB 29.228 29.228 29.410 -0.182 RESID 33 (E): H 7.918 7.918 7.859 0.059 RESID 34 (I): N 119.962 119.962 121.842 -1.880 RESID 34 (I): HA 3.471 3.471 3.653 -0.182 RESID 34 (I): CA 65.794 65.794 65.184 0.610 RESID 34 (I): CB 37.922 37.922 37.776 0.146 RESID 34 (I): H 7.576 7.576 7.588 -0.012 RESID 35 (V): N 119.021 119.021 117.954 1.067 RESID 35 (V): HA 3.575 3.575 3.766 -0.191 RESID 35 (V): CA 66.145 66.145 65.947 0.198 RESID 35 (V): CB 31.499 31.499 30.712 0.787 RESID 35 (V): H 8.657 8.657 8.531 0.126 RESID 36 (S): N 114.977 114.977 116.527 -1.550 RESID 36 (S): HA 4.171 4.171 4.218 -0.047 RESID 36 (S): CA 61.604 61.604 61.709 -0.105 RESID 36 (S): CB 62.415 62.415 62.955 -0.540 RESID 36 (S): H 8.175 8.175 7.714 0.461 RESID 37 (K): N 119.000 119.000 122.122 -3.122 RESID 37 (K): HA 4.177 4.177 4.041 0.136 RESID 37 (K): CA 57.155 57.155 59.395 -2.240 RESID 37 (K): CB 30.380 30.380 32.393 -2.013 RESID 37 (K): H 7.283 7.283 8.116 -0.833 RESID 38 (M): N 119.061 119.061 116.448 2.613 RESID 38 (M): HA 3.430 3.430 3.899 -0.469 RESID 38 (M): CA 59.676 59.676 59.150 0.526 RESID 38 (M): CB 31.961 31.961 31.784 0.177 RESID 38 (M): H 7.740 7.740 7.954 -0.214 RESID 39 (D): N 118.445 118.445 118.644 -0.199 RESID 39 (D): HA 4.090 4.090 4.475 -0.385 RESID 39 (D): CA 58.773 58.773 57.280 1.493 RESID 39 (D): CB 43.142 43.142 40.786 2.356 RESID 39 (D): H 8.603 8.603 8.013 0.590 RESID 40 (D): N 117.427 117.427 120.446 -3.019 RESID 40 (D): HA 4.189 4.189 4.404 -0.215 RESID 40 (D): CA 57.327 57.327 57.399 -0.072 RESID 40 (D): CB 41.041 41.041 40.833 0.208 RESID 40 (D): H 8.397 8.397 7.762 0.635 RESID 41 (F): N 119.507 119.507 120.973 -1.466 RESID 41 (F): HA 3.971 3.971 4.157 -0.186 RESID 41 (F): CA 62.162 62.162 59.541 2.621 RESID 41 (F): CB 39.498 39.498 38.882 0.616 RESID 41 (F): H 8.248 8.248 7.949 0.299 RESID 42 (L): N 118.072 118.072 120.072 -2.000 RESID 42 (L): HA 3.725 3.725 3.886 -0.161 RESID 42 (L): CA 57.168 57.168 57.305 -0.137 RESID 42 (L): CB 41.649 41.649 41.319 0.330 RESID 42 (L): H 8.203 8.203 8.113 0.090 RESID 43 (M): N 121.878 121.878 119.274 2.604 RESID 43 (M): HA 4.063 4.063 4.101 -0.038 RESID 43 (M): CA 57.664 57.664 59.169 -1.505 RESID 43 (M): CB 30.833 30.833 32.699 -1.866 RESID 43 (M): H 9.073 9.073 8.193 0.880 RESID 44 (K): N 122.276 122.276 118.893 3.383 RESID 44 (K): HA 3.865 3.865 4.048 -0.183 RESID 44 (K): CA 59.484 59.484 59.264 0.220 RESID 44 (K): CB 31.525 31.525 32.056 -0.531 RESID 44 (K): H 7.678 7.678 7.936 -0.258 RESID 46 (S): N 113.504 113.504 113.779 -0.275 RESID 46 (S): HA 3.744 3.744 4.110 -0.366 RESID 46 (S): CA 61.358 61.358 61.201 0.157 RESID 46 (S): CB 62.674 62.674 63.071 -0.397 RESID 46 (S): H 8.467 8.467 7.869 0.598 RESID 47 (K): N 120.235 120.235 120.941 -0.706 RESID 47 (K): HA 3.955 3.955 4.087 -0.132 RESID 47 (K): CA 58.814 58.814 58.963 -0.149 RESID 47 (K): CB 32.013 32.013 31.864 0.149 RESID 47 (K): H 7.659 7.659 7.465 0.194 RESID 48 (I): N 120.699 120.699 118.920 1.779 RESID 48 (I): HA 3.465 3.465 3.906 -0.441 RESID 48 (I): CA 66.092 66.092 63.567 2.525 RESID 48 (I): CB 37.947 37.947 38.485 -0.538 RESID 48 (I): H 7.803 7.803 7.283 0.520 RESID 49 (L): N 118.686 118.686 118.446 0.240 RESID 49 (L): HA 4.065 4.065 4.032 0.033 RESID 49 (L): CA 57.114 57.114 56.574 0.540 RESID 49 (L): CB 41.593 41.593 41.541 0.052 RESID 49 (L): H 8.671 8.671 7.428 1.243 RESID 50 (G): N 103.264 103.264 105.753 -2.489 RESID 50 (G): CA 44.546 44.546 45.009 -0.463 RESID 50 (G): H 7.422 7.422 7.725 -0.303 RESID 51 (K): N 121.616 121.616 121.610 0.006 RESID 51 (K): HA 4.270 4.270 4.144 0.126 RESID 51 (K): CA 57.328 57.328 56.836 0.492 RESID 51 (K): CB 34.176 34.176 32.778 1.398 RESID 51 (K): H 7.227 7.227 7.595 -0.368 RESID 52 (T): N 112.472 112.472 113.053 -0.581 RESID 52 (T): HA 4.363 4.363 4.698 -0.335 RESID 52 (T): CA 60.280 60.280 59.633 0.647 RESID 52 (T): CB 69.989 69.989 71.970 -1.981 RESID 52 (T): H 8.298 8.298 8.208 0.090 RESID 53 (N): N 118.660 118.660 118.017 0.643 RESID 53 (N): HA 4.263 4.263 4.387 -0.124 RESID 53 (N): CA 56.566 56.566 55.866 0.700 RESID 53 (N): CB 38.190 38.190 37.856 0.334 RESID 53 (N): H 8.739 8.739 8.772 -0.033 RESID 54 (K): N 116.241 116.241 118.903 -2.662 RESID 54 (K): HA 4.084 4.084 4.212 -0.128 RESID 54 (K): CA 57.551 57.551 58.049 -0.498 RESID 54 (K): CB 32.378 32.378 32.454 -0.076 RESID 54 (K): H 7.949 7.949 7.710 0.239 RESID 55 (Q): N 116.389 116.389 116.845 -0.456 RESID 55 (Q): HA 4.183 4.183 4.356 -0.173 RESID 55 (Q): CA 55.621 55.621 55.565 0.056 RESID 55 (Q): CB 30.523 30.523 30.007 0.516 RESID 55 (Q): H 7.492 7.492 7.562 -0.070 RESID 56 (L): N 120.014 120.014 122.737 -2.723 RESID 56 (L): HA 4.447 4.447 4.173 0.274 RESID 56 (L): CA 55.325 55.325 55.594 -0.269 RESID 56 (L): CB 43.024 43.024 42.443 0.581 RESID 56 (L): H 7.137 7.137 7.967 -0.830 RESID 57 (T): N 115.673 115.673 117.295 -1.622 RESID 57 (T): HA 4.491 4.491 4.649 -0.158 RESID 57 (T): CA 59.638 59.638 60.147 -0.509 RESID 57 (T): CB 71.233 71.233 70.875 0.358 RESID 57 (T): H 8.986 8.986 7.910 1.076 RESID 58 (R): N 121.180 121.180 120.732 0.448 RESID 58 (R): HA 3.877 3.877 3.962 -0.085 RESID 58 (R): CA 59.817 59.817 60.166 -0.348 RESID 58 (R): CB 29.331 29.331 30.112 -0.781 RESID 58 (R): H 8.783 8.783 8.812 -0.029 RESID 59 (S): N 113.863 113.863 113.506 0.357 RESID 59 (S): HA 4.116 4.116 4.218 -0.102 RESID 59 (S): CA 60.988 60.988 61.499 -0.512 RESID 59 (S): CB 62.156 62.156 62.760 -0.604 RESID 59 (S): H 8.198 8.198 8.015 0.183 RESID 60 (D): N 122.780 122.780 122.626 0.154 RESID 60 (D): HA 4.052 4.052 4.508 -0.456 RESID 60 (D): CA 56.538 56.538 56.570 -0.032 RESID 60 (D): CB 41.978 41.978 40.880 1.098 RESID 60 (D): H 7.623 7.623 8.118 -0.495 RESID 61 (R): N 117.219 117.219 119.598 -2.379 RESID 61 (R): HA 3.719 3.719 4.122 -0.403 RESID 61 (R): CA 59.537 59.537 59.366 0.171 RESID 61 (R): CB 29.604 29.604 30.522 -0.918 RESID 61 (R): H 7.966 7.966 7.931 0.035 RESID 62 (E): N 118.341 118.341 120.508 -2.167 RESID 62 (E): HA 3.942 3.942 4.155 -0.213 RESID 62 (E): CA 59.036 59.036 59.515 -0.479 RESID 62 (E): CB 29.483 29.483 28.979 0.504 RESID 62 (E): H 7.556 7.556 8.413 -0.857 RESID 63 (V): N 116.650 116.650 117.350 -0.700 RESID 63 (V): HA 3.581 3.581 4.076 -0.495 RESID 63 (V): CA 64.617 64.617 64.990 -0.373 RESID 63 (V): CB 30.281 30.281 31.317 -1.036 RESID 63 (V): H 7.398 7.398 7.697 -0.299 RESID 64 (L): N 121.502 121.502 121.884 -0.382 RESID 64 (L): HA 3.708 3.708 4.162 -0.454 RESID 64 (L): CA 57.867 57.867 58.430 -0.563 RESID 64 (L): CB 41.936 41.936 41.030 0.906 RESID 64 (L): H 7.889 7.889 7.954 -0.065 RESID 65 (D): N 119.200 119.200 118.696 0.504 RESID 65 (D): HA 4.392 4.392 4.389 0.003 RESID 65 (D): CA 57.262 57.262 57.904 -0.641 RESID 65 (D): CB 39.725 39.725 40.894 -1.169 RESID 65 (D): H 7.846 7.846 8.161 -0.315 RESID 66 (N): N 120.252 120.252 118.941 1.311 RESID 66 (N): HA 4.503 4.503 4.561 -0.058 RESID 66 (N): CA 56.090 56.090 56.274 -0.184 RESID 66 (N): CB 38.019 38.019 38.990 -0.971 RESID 66 (N): H 7.480 7.480 7.953 -0.473 RESID 67 (W): N 122.830 122.830 122.422 0.408 RESID 67 (W): HA 4.499 4.499 4.331 0.168 RESID 67 (W): CA 58.287 58.287 60.739 -2.452 RESID 67 (W): CB 28.064 28.064 29.499 -1.435 RESID 67 (W): H 8.730 8.730 8.665 0.065 RESID 68 (R): N 120.279 120.279 118.732 1.547 RESID 68 (R): HA 4.843 4.843 3.178 1.665 RESID 68 (R): CA 58.177 58.177 58.664 -0.487 RESID 68 (R): CB 28.306 28.306 29.414 -1.108 RESID 68 (R): H 7.976 7.976 7.796 0.180 RESID 69 (E): N 121.656 121.656 120.262 1.394 RESID 69 (E): HA 4.282 4.282 4.172 0.110 RESID 69 (E): CA 59.305 59.305 58.645 0.659 RESID 69 (E): CB 29.982 29.982 28.746 1.236 RESID 69 (E): H 8.676 8.676 7.481 1.195 RESID 70 (L): N 120.066 120.066 120.489 -0.423 RESID 70 (L): HA 4.135 4.135 4.285 -0.150 RESID 70 (L): CA 58.001 58.001 57.978 0.023 RESID 70 (L): CB 42.370 42.370 42.011 0.359 RESID 70 (L): H 7.963 7.963 7.591 0.372 RESID 71 (E): N 118.326 118.326 119.217 -0.891 RESID 71 (E): HA 3.565 3.565 3.933 -0.368 RESID 71 (E): CA 59.318 59.318 59.194 0.124 RESID 71 (E): CB 30.170 30.170 29.733 0.437 RESID 71 (E): H 8.278 8.278 7.637 0.641 RESID 72 (M): N 117.881 117.881 114.539 3.342 RESID 72 (M): HA 4.163 4.163 4.561 -0.398 RESID 72 (M): CA 57.906 57.906 58.022 -0.116 RESID 72 (M): CB 32.006 32.006 32.898 -0.892 RESID 72 (M): H 7.966 7.966 7.523 0.443 RESID 73 (K): N 119.844 119.844 120.139 -0.295 RESID 73 (K): HA 4.057 4.057 4.237 -0.180 RESID 73 (K): CA 58.117 58.117 57.799 0.318 RESID 73 (K): CB 32.393 32.393 32.345 0.048 RESID 73 (K): H 7.959 7.959 7.717 0.242 RESID 74 (A): N 120.588 120.588 119.920 0.668 RESID 74 (A): HA 4.017 4.017 4.411 -0.394 RESID 74 (A): CA 53.110 53.110 52.161 0.949 RESID 74 (A): CB 18.496 18.496 19.054 -0.558 RESID 74 (A): H 7.504 7.504 7.551 -0.047 RESID 75 (R): N 111.895 111.895 116.487 -4.592 RESID 75 (R): HA 3.805 3.805 3.886 -0.081 RESID 75 (R): CA 57.373 57.373 57.254 0.119 RESID 75 (R): CB 27.396 27.396 28.300 -0.904 RESID 75 (R): H 7.550 7.550 7.750 -0.200 RESID 76 (K): N 114.585 114.585 116.057 -1.472 RESID 76 (K): HA 4.114 4.114 4.348 -0.234 RESID 76 (K): CA 55.502 55.502 55.514 -0.012 RESID 76 (K): CB 32.276 32.276 35.499 -3.223 RESID 76 (K): H 7.810 7.810 7.853 -0.043 RESID 77 (R): N 119.199 119.199 120.426 -1.227 RESID 77 (R): HA 4.048 4.048 4.498 -0.450 RESID 77 (R): CA 55.690 55.690 55.251 0.439 RESID 77 (R): CB 30.476 30.476 29.578 0.897 RESID 77 (R): H 7.916 7.916 8.488 -0.572 RESID 78 (L): HA 4.163 4.163 4.076 0.087 RESID 80 (T): N 110.230 110.230 114.174 -3.944 RESID 80 (T): HA 4.526 4.526 4.466 0.060 RESID 80 (T): CA 58.081 58.081 60.436 -2.355 RESID 80 (T): CB 67.980 67.980 69.815 -1.835 RESID 80 (T): H 6.530 6.530 7.658 -1.128 RESID 81 (T): N 114.552 114.552 113.307 1.245 RESID 81 (T): HA 4.260 4.260 4.453 -0.193 RESID 81 (T): CA 61.767 61.767 62.489 -0.723 RESID 81 (T): CB 68.383 68.383 69.567 -1.184 RESID 81 (T): H 7.674 7.674 8.127 -0.453 RESID 82 (L): N 127.155 127.155 125.222 1.933 RESID 82 (L): HA 3.992 3.992 4.159 -0.167 RESID 82 (L): CA 52.714 52.714 53.761 -1.047 RESID 82 (L): CB 39.378 39.378 41.085 -1.707 RESID 82 (L): H 8.465 8.465 7.749 0.716 RESID 83 (F): N 113.552 113.552 117.542 -3.990 RESID 83 (F): HA 5.922 5.922 5.759 0.163 RESID 83 (F): CA 53.664 53.664 54.329 -0.665 RESID 83 (F): CB 43.049 43.049 42.047 1.002 RESID 83 (F): H 6.370 6.370 7.092 -0.722 RESID 84 (F): N 116.628 116.628 115.609 1.019 RESID 84 (F): HA 5.275 5.275 5.537 -0.262 RESID 84 (F): CA 55.351 55.351 56.328 -0.977 RESID 84 (F): CB 42.823 42.823 41.694 1.129 RESID 84 (F): H 9.579 9.579 8.103 1.476 RESID 85 (I): N 113.827 113.827 114.705 -0.878 RESID 85 (I): HA 5.142 5.142 5.194 -0.052 RESID 85 (I): CA 59.286 59.286 59.418 -0.132 RESID 85 (I): CB 41.287 41.287 41.553 -0.266 RESID 85 (I): H 9.410 9.410 8.725 0.685 RESID 86 (E): N 124.724 124.724 125.081 -0.357 RESID 86 (E): HA 3.625 3.625 4.002 -0.377 RESID 86 (E): CA 60.716 60.716 60.521 0.195 RESID 86 (E): CB 29.010 29.010 29.609 -0.599 RESID 86 (E): H 9.957 9.957 8.716 1.241 RESID 87 (T): N 106.336 106.336 111.451 -5.115 RESID 87 (T): HA 3.695 3.695 4.142 -0.447 RESID 87 (T): CA 63.680 63.680 64.706 -1.026 RESID 87 (T): CB 67.530 67.530 68.179 -0.649 RESID 87 (T): H 7.659 7.659 7.946 -0.287 RESID 88 (D): N 119.814 119.814 119.728 0.086 RESID 88 (D): HA 4.214 4.214 4.627 -0.413 RESID 88 (D): CA 56.498 56.498 55.087 1.411 RESID 88 (D): CB 41.081 41.081 41.799 -0.718 RESID 88 (D): H 7.605 7.605 8.367 -0.762 RESID 89 (I): N 113.246 113.246 118.668 -5.422 RESID 89 (I): HA 3.814 3.814 4.218 -0.404 RESID 89 (I): CA 58.507 58.507 61.117 -2.610 RESID 89 (I): CB 36.800 36.800 38.629 -1.829 RESID 89 (I): H 6.538 6.538 7.146 -0.608 RESID 90 (R): N 119.499 119.499 122.931 -3.432 RESID 90 (R): HA 3.616 3.616 4.110 -0.494 RESID 90 (R): CA 62.065 62.065 61.374 0.691 RESID 90 (R): CB 28.893 28.893 28.523 0.370 RESID 90 (R): H 7.721 7.721 8.512 -0.791 RESID 92 (M): N 113.492 113.492 116.579 -3.087 RESID 92 (M): HA 4.175 4.175 4.424 -0.249 RESID 92 (M): CA 55.799 55.799 56.315 -0.516 RESID 92 (M): CB 33.950 33.950 34.181 -0.231 RESID 92 (M): H 7.549 7.549 7.738 -0.189 RESID 93 (L): N 117.943 117.943 119.063 -1.120 RESID 93 (L): HA 4.434 4.434 4.108 0.326 RESID 93 (L): CA 52.855 52.855 56.406 -3.551 RESID 93 (L): CB 42.859 42.859 42.293 0.566 RESID 93 (L): H 7.297 7.297 7.735 -0.438 RESID 94 (Q): N 121.536 121.536 116.504 5.032 RESID 94 (Q): HA 4.168 4.168 4.376 -0.208 RESID 94 (Q): CA 56.091 56.091 55.263 0.828 RESID 94 (Q): CB 29.163 29.163 31.626 -2.463 RESID 94 (Q): H 8.675 8.675 8.120 0.555 RESID 95 (D): N 123.380 123.380 126.424 -3.044 RESID 95 (D): HA 3.884 3.884 4.397 -0.513 RESID 95 (D): CA 58.493 58.493 56.865 1.628 RESID 95 (D): CB 40.180 40.180 40.834 -0.654 RESID 95 (D): H 8.804 8.804 8.836 -0.032 RESID 96 (R): N 115.337 115.337 118.324 -2.987 RESID 96 (R): HA 4.089 4.089 4.309 -0.220 RESID 96 (R): CA 57.807 57.807 56.893 0.914 RESID 96 (R): CB 29.431 29.431 28.941 0.490 RESID 96 (R): H 8.652 8.652 8.215 0.437 RESID 97 (L): N 118.485 118.485 119.378 -0.893 RESID 97 (L): HA 4.390 4.390 4.259 0.131 RESID 97 (L): CA 54.411 54.411 55.212 -0.801 RESID 97 (L): CB 44.094 44.094 42.163 1.931 RESID 97 (L): H 7.776 7.776 7.378 0.398 RESID 98 (R): N 119.863 119.863 116.636 3.227 RESID 98 (R): HA 3.909 3.909 4.082 -0.173 RESID 98 (R): CA 62.291 62.291 56.438 5.853 RESID 98 (R): CB 27.825 27.825 28.574 -0.749 RESID 98 (R): H 7.553 7.553 7.404 0.149 RESID 100 (S): N 111.387 111.387 115.763 -4.376 RESID 100 (S): HA 4.360 4.360 4.497 -0.137 RESID 100 (S): CA 59.923 59.923 59.200 0.723 RESID 100 (S): CB 63.304 63.304 64.374 -1.070 RESID 100 (S): H 7.616 7.616 8.542 -0.926 RESID 101 (F): N 123.367 123.367 122.436 0.931 RESID 101 (F): HA 3.706 3.706 4.079 -0.372 RESID 101 (F): CA 62.716 62.716 61.469 1.247 RESID 101 (F): CB 38.645 38.645 38.739 -0.094 RESID 101 (F): H 7.722 7.722 8.406 -0.684 RESID 102 (A): N 117.466 117.466 117.998 -0.532 RESID 102 (A): HA 3.876 3.876 4.168 -0.292 RESID 102 (A): CA 54.538 54.538 54.532 0.006 RESID 102 (A): CB 18.130 18.130 18.458 -0.328 RESID 102 (A): H 8.525 8.525 8.739 -0.214 RESID 103 (K): N 115.077 115.077 116.625 -1.548 RESID 103 (K): HA 4.065 4.065 4.388 -0.323 RESID 103 (K): CA 56.736 56.736 56.910 -0.174 RESID 103 (K): CB 32.047 32.047 33.078 -1.031 RESID 103 (K): H 7.000 7.000 7.884 -0.884 RESID 104 (A): N 119.948 119.948 120.781 -0.833 RESID 104 (A): HA 3.808 3.808 4.264 -0.456 RESID 104 (A): CA 53.999 53.999 53.376 0.623 RESID 104 (A): CB 17.915 17.915 19.004 -1.089 RESID 104 (A): H 7.955 7.955 7.622 0.333 RESID 105 (I): N 116.011 116.011 120.132 -4.121 RESID 105 (I): HA 3.449 3.449 3.913 -0.464 RESID 105 (I): CA 64.199 64.199 65.268 -1.069 RESID 105 (I): CB 32.997 32.997 35.176 -2.179 RESID 105 (I): H 7.030 7.030 8.408 -1.378 RESID 106 (P): HA 4.033 4.033 4.502 -0.469 RESID 106 (P): CA 65.922 65.922 65.870 0.052 RESID 106 (P): CB 30.963 30.963 30.964 -0.001 RESID 107 (C): N 115.533 115.533 116.331 -0.798 RESID 107 (C): HA 3.874 3.874 4.408 -0.534 RESID 107 (C): CA 61.937 61.937 61.138 0.799 RESID 107 (C): CB 26.904 26.904 26.417 0.487 RESID 107 (C): H 6.558 6.558 7.793 -1.235 RESID 108 (L): HA 3.853 3.853 4.413 -0.560 RESID 109 (R): N 120.576 120.576 118.620 1.956 RESID 109 (R): HA 4.392 4.392 4.256 0.136 RESID 109 (R): CA 58.461 58.461 58.583 -0.122 RESID 109 (R): CB 30.267 30.267 29.591 0.676 RESID 109 (R): H 8.507 8.507 8.082 0.425 RESID 110 (H): N 122.218 122.218 121.842 0.376 RESID 110 (H): HA 4.086 4.086 4.360 -0.274 RESID 110 (H): CA 60.758 60.758 59.131 1.627 RESID 110 (H): CB 30.895 30.895 29.739 1.156 RESID 110 (H): H 7.998 7.998 8.407 -0.409 RESID 111 (I): N 105.612 105.612 111.367 -5.755 RESID 111 (I): HA 4.330 4.330 4.360 -0.030 RESID 111 (I): CA 60.593 60.593 61.343 -0.750 RESID 111 (I): CB 36.950 36.950 39.097 -2.147 RESID 111 (I): H 6.904 6.904 7.357 -0.454 RESID 112 (R): N 114.782 114.782 117.441 -2.659 RESID 112 (R): HA 3.901 3.901 3.982 -0.081 RESID 112 (R): CA 57.315 57.315 57.035 0.279 RESID 112 (R): CB 26.240 26.240 26.973 -0.733 RESID 112 (R): H 7.660 7.660 8.002 -0.342 RESID 113 (R): N 114.996 114.996 117.861 -2.865 RESID 113 (R): HA 4.250 4.250 4.469 -0.219 RESID 113 (R): CA 55.654 55.654 56.262 -0.608 RESID 113 (R): CB 33.122 33.122 32.943 0.179 RESID 113 (R): H 8.149 8.149 7.913 0.236 RESID 114 (I): N 112.019 112.019 110.964 1.055 RESID 114 (I): HA 4.874 4.874 4.803 0.071 RESID 114 (I): CA 56.602 56.602 59.554 -2.952 RESID 114 (I): CB 42.400 42.400 41.480 0.920 RESID 114 (I): H 6.810 6.810 7.300 -0.490 RESID 115 (R): N 122.894 122.894 118.269 4.625 RESID 115 (R): HA 4.357 4.357 4.618 -0.261 RESID 115 (R): CA 54.112 54.112 54.181 -0.069 RESID 115 (R): CB 33.058 33.058 34.684 -1.627 RESID 115 (R): H 8.822 8.822 8.181 0.641 RESID 116 (E): N 118.962 118.962 118.796 0.166 RESID 116 (E): HA 5.315 5.315 4.787 0.528 RESID 116 (E): CA 53.102 53.102 54.695 -1.593 RESID 116 (E): CB 34.934 34.934 31.800 3.134 RESID 116 (E): H 8.329 8.329 8.389 -0.060 RESID 117 (E): N 124.627 124.627 124.619 0.008 RESID 117 (E): HA 4.531 4.531 4.705 -0.174 RESID 117 (E): CA 55.112 55.112 55.145 -0.033 RESID 117 (E): CB 33.333 33.333 32.167 1.166 RESID 117 (E): H 9.028 9.028 8.718 0.310 RESID 118 (R): N 127.916 127.916 126.604 1.312 RESID 118 (R): HA 4.612 4.612 4.347 0.265 RESID 118 (R): CA 55.793 55.793 55.912 -0.119 RESID 118 (R): CB 30.141 30.141 29.252 0.889 RESID 118 (R): H 8.952 8.952 8.628 0.324 RESID 119 (C): N 126.785 126.785 126.384 0.401 RESID 119 (C): HA 4.658 4.658 4.614 0.044 RESID 119 (C): CA 56.448 56.448 58.349 -1.901 RESID 119 (C): CB 28.192 28.192 26.659 1.533 RESID 119 (C): H 8.831 8.831 8.232 0.599 RESID 120 (G): N 117.456 117.456 115.039 2.417 RESID 120 (G): CA 44.512 44.512 45.413 -0.901 RESID 120 (G): H 8.873 8.873 8.309 0.564 RESID 122 (L): N 121.777 121.777 119.198 2.579 RESID 122 (L): HA 4.438 4.438 4.515 -0.077 RESID 122 (L): CA 53.609 53.609 53.763 -0.154 RESID 122 (L): CB 44.979 44.979 44.291 0.688 RESID 122 (L): H 7.270 7.270 7.328 -0.058 RESID 123 (T): N 118.668 118.668 114.494 4.174 RESID 123 (T): HA 4.407 4.407 4.685 -0.278 RESID 123 (T): CA 61.769 61.769 61.614 0.155 RESID 123 (T): CB 69.263 69.263 70.544 -1.281 RESID 123 (T): H 7.649 7.649 7.982 -0.333 RESID 124 (F): N 125.265 125.265 123.963 1.302 RESID 124 (F): HA 4.271 4.271 5.528 -1.257 RESID 124 (F): CA 56.587 56.587 55.252 1.335 RESID 124 (F): CB 42.028 42.028 41.511 0.517 RESID 124 (F): H 8.553 8.553 8.693 -0.140 RESID 125 (Y): N 118.544 118.544 115.567 2.977 RESID 125 (Y): HA 5.286 5.286 4.870 0.416 RESID 125 (Y): CA 55.750 55.750 56.828 -1.078 RESID 125 (Y): CB 40.118 40.118 40.720 -0.602 RESID 125 (Y): H 8.616 8.616 8.242 0.374 RESID 126 (Y): N 115.848 115.848 118.331 -2.483 RESID 126 (Y): HA 5.260 5.260 5.487 -0.227 RESID 126 (Y): CA 53.928 53.928 52.916 1.012 RESID 126 (Y): CB 37.942 37.942 39.586 -1.644 RESID 126 (Y): H 8.357 8.357 7.866 0.491 RESID 127 (P): HA 4.622 4.622 4.417 0.205 RESID 127 (P): CA 62.929 62.929 62.948 -0.019 RESID 128 (G): N 108.039 108.039 113.982 -5.943 RESID 128 (G): CA 44.707 44.707 45.580 -0.873 RESID 128 (G): H 7.730 7.730 7.829 -0.099 RESID 129 (S): N 114.228 114.228 116.605 -2.377 RESID 129 (S): HA 4.438 4.438 4.811 -0.373 RESID 129 (S): CA 57.566 57.566 57.430 0.136 RESID 129 (S): CB 63.772 63.772 64.124 -0.352 RESID 129 (S): H 8.102 8.102 8.330 -0.228 N HA C CA CB H RESID 4 (I): -0.002 -0.479 ----- 2.078 -2.346 0.043 RESID 5 (R): 0.799 0.184 ----- -2.047 -1.106 -0.075 RESID 6 (I): 12.110 -0.759 ----- 2.311 -1.680 0.328 RESID 7 (V): 4.449 -0.508 ----- -0.161 -1.648 1.183 RESID 9 (Q): 0.248 -0.294 ----- -0.473 0.951 -0.115 RESID 10 (I): 9.150 -0.493 ----- 0.392 -2.296 1.776 RESID 11 (T): ----- -0.052 ----- 0.088 0.450 ----- RESID 12 (D): 0.640 -0.264 ----- 0.268 0.282 0.090 RESID 13 (E): -0.536 -0.300 ----- 0.958 -0.376 -0.171 RESID 14 (E): 1.241 -0.458 ----- 1.534 1.150 -0.305 RESID 15 (F): 0.347 -0.403 ----- -0.377 0.659 -0.231 RESID 16 (K): -2.042 -0.073 ----- -0.307 1.464 -0.070 RESID 17 (T): -4.498 0.058 ----- -1.466 0.451 -0.279 RESID 18 (I): 1.693 -0.796 ----- 1.591 -0.532 -0.395 RESID 20 (K): 4.675 -0.210 ----- 0.001 0.032 0.112 RESID 21 (Y): -1.521 -0.028 ----- -0.700 -1.237 0.247 RESID 22 (Q): 3.628 -0.439 ----- 0.586 -0.942 -1.320 RESID 23 (L): -1.465 -0.227 ----- -0.138 1.040 -0.885 RESID 24 (G): -3.022 ----- ----- 1.834 ----- -0.328 RESID 25 (R): 6.882 0.304 ----- -1.808 -0.028 0.183 RESID 26 (L): 3.457 -0.205 ----- 2.262 -1.619 0.274 RESID 27 (T): 1.031 0.086 ----- -2.796 ----- -0.708 RESID 28 (L): 1.979 -0.427 ----- -1.054 -1.641 0.388 RESID 29 (E): -1.560 0.041 ----- 0.471 -0.495 -0.268 RESID 30 (M): 0.802 -0.346 ----- 0.811 -0.456 0.206 RESID 31 (M): -1.109 -0.151 ----- -0.209 0.037 0.359 RESID 32 (N): -2.671 0.562 ----- -2.450 -1.505 0.103 RESID 33 (E): 6.809 0.047 ----- 0.609 -0.182 0.059 RESID 34 (I): -1.880 -0.182 ----- 0.610 0.146 -0.012 RESID 35 (V): 1.067 -0.191 ----- 0.198 0.787 0.126 RESID 36 (S): -1.550 -0.047 ----- -0.105 -0.540 0.461 RESID 37 (K): -3.122 0.136 ----- -2.240 -2.013 -0.833 RESID 38 (M): 2.613 -0.469 ----- 0.526 0.177 -0.214 RESID 39 (D): -0.199 -0.385 ----- 1.493 2.356 0.590 RESID 40 (D): -3.019 -0.215 ----- -0.072 0.208 0.635 RESID 41 (F): -1.466 -0.186 ----- 2.621 0.616 0.299 RESID 42 (L): -2.000 -0.161 ----- -0.137 0.330 0.090 RESID 43 (M): 2.604 -0.038 ----- -1.505 -1.866 0.880 RESID 44 (K): 3.383 -0.183 ----- 0.220 -0.531 -0.258 RESID 46 (S): -0.275 -0.366 ----- 0.157 -0.397 0.598 RESID 47 (K): -0.706 -0.132 ----- -0.149 0.149 0.194 RESID 48 (I): 1.779 -0.441 ----- 2.525 -0.538 0.520 RESID 49 (L): 0.240 0.033 ----- 0.540 0.052 1.243 RESID 50 (G): -2.489 ----- ----- -0.463 ----- -0.303 RESID 51 (K): 0.006 0.126 ----- 0.492 1.398 -0.368 RESID 52 (T): -0.581 -0.335 ----- 0.647 -1.981 0.090 RESID 53 (N): 0.643 -0.124 ----- 0.700 0.334 -0.033 RESID 54 (K): -2.662 -0.128 ----- -0.498 -0.076 0.239 RESID 55 (Q): -0.456 -0.173 ----- 0.056 0.516 -0.070 RESID 56 (L): -2.723 0.274 ----- -0.269 0.581 -0.830 RESID 57 (T): -1.622 -0.158 ----- -0.509 0.358 1.076 RESID 58 (R): 0.448 -0.085 ----- -0.348 -0.781 -0.029 RESID 59 (S): 0.357 -0.102 ----- -0.512 -0.604 0.183 RESID 60 (D): 0.154 -0.456 ----- -0.032 1.098 -0.495 RESID 61 (R): -2.379 -0.403 ----- 0.171 -0.918 0.035 RESID 62 (E): -2.167 -0.213 ----- -0.479 0.504 -0.857 RESID 63 (V): -0.700 -0.495 ----- -0.373 -1.036 -0.299 RESID 64 (L): -0.382 -0.454 ----- -0.563 0.906 -0.065 RESID 65 (D): 0.504 0.003 ----- -0.641 -1.169 -0.315 RESID 66 (N): 1.311 -0.058 ----- -0.184 -0.971 -0.473 RESID 67 (W): 0.408 0.168 ----- -2.452 -1.435 0.065 RESID 68 (R): 1.547 1.665 ----- -0.487 -1.108 0.180 RESID 69 (E): 1.394 0.110 ----- 0.659 1.236 1.195 RESID 70 (L): -0.423 -0.150 ----- 0.023 0.359 0.372 RESID 71 (E): -0.891 -0.368 ----- 0.124 0.437 0.641 RESID 72 (M): 3.342 -0.398 ----- -0.116 -0.892 0.443 RESID 73 (K): -0.295 -0.180 ----- 0.318 0.048 0.242 RESID 74 (A): 0.668 -0.394 ----- 0.949 -0.558 -0.047 RESID 75 (R): -4.592 -0.081 ----- 0.119 -0.904 -0.200 RESID 76 (K): -1.472 -0.234 ----- -0.012 -3.223 -0.043 RESID 77 (R): -1.227 -0.450 ----- 0.439 0.897 -0.572 RESID 78 (L): ----- 0.087 ----- ----- ----- ----- RESID 80 (T): -3.944 0.060 ----- -2.355 -1.835 -1.128 RESID 81 (T): 1.245 -0.193 ----- -0.723 -1.184 -0.453 RESID 82 (L): 1.933 -0.167 ----- -1.047 -1.707 0.716 RESID 83 (F): -3.990 0.163 ----- -0.665 1.002 -0.722 RESID 84 (F): 1.019 -0.262 ----- -0.977 1.129 1.476 RESID 85 (I): -0.878 -0.052 ----- -0.132 -0.266 0.685 RESID 86 (E): -0.357 -0.377 ----- 0.195 -0.599 1.241 RESID 87 (T): -5.115 -0.447 ----- -1.026 -0.649 -0.287 RESID 88 (D): 0.086 -0.413 ----- 1.411 -0.718 -0.762 RESID 89 (I): -5.422 -0.404 ----- -2.610 -1.829 -0.608 RESID 90 (R): -3.432 -0.494 ----- 0.691 0.370 -0.791 RESID 92 (M): -3.087 -0.249 ----- -0.516 -0.231 -0.189 RESID 93 (L): -1.120 0.326 ----- -3.551 0.566 -0.438 RESID 94 (Q): 5.032 -0.208 ----- 0.828 -2.463 0.555 RESID 95 (D): -3.044 -0.513 ----- 1.628 -0.654 -0.032 RESID 96 (R): -2.987 -0.220 ----- 0.914 0.490 0.437 RESID 97 (L): -0.893 0.131 ----- -0.801 1.931 0.398 RESID 98 (R): 3.227 -0.173 ----- 5.853 -0.749 0.149 RESID 100 (S): -4.376 -0.137 ----- 0.723 -1.070 -0.926 RESID 101 (F): 0.931 -0.372 ----- 1.247 -0.094 -0.684 RESID 102 (A): -0.532 -0.292 ----- 0.006 -0.328 -0.214 RESID 103 (K): -1.548 -0.323 ----- -0.174 -1.031 -0.884 RESID 104 (A): -0.833 -0.456 ----- 0.623 -1.089 0.333 RESID 105 (I): -4.121 -0.464 ----- -1.069 -2.179 -1.378 RESID 106 (P): ----- -0.469 ----- 0.052 -0.001 ----- RESID 107 (C): -0.798 -0.534 ----- 0.799 0.487 -1.235 RESID 108 (L): ----- -0.560 ----- ----- ----- ----- RESID 109 (R): 1.956 0.136 ----- -0.122 0.676 0.425 RESID 110 (H): 0.376 -0.274 ----- 1.627 1.156 -0.409 RESID 111 (I): -5.755 -0.030 ----- -0.750 -2.147 -0.454 RESID 112 (R): -2.659 -0.081 ----- 0.279 -0.733 -0.342 RESID 113 (R): -2.865 -0.219 ----- -0.608 0.179 0.236 RESID 114 (I): 1.055 0.071 ----- -2.952 0.920 -0.490 RESID 115 (R): 4.625 -0.261 ----- -0.069 -1.627 0.641 RESID 116 (E): 0.166 0.528 ----- -1.593 3.134 -0.060 RESID 117 (E): 0.008 -0.174 ----- -0.033 1.166 0.310 RESID 118 (R): 1.312 0.265 ----- -0.119 0.889 0.324 RESID 119 (C): 0.401 0.044 ----- -1.901 1.533 0.599 RESID 120 (G): 2.417 ----- ----- -0.901 ----- 0.564 RESID 122 (L): 2.579 -0.077 ----- -0.154 0.688 -0.058 RESID 123 (T): 4.174 -0.278 ----- 0.155 -1.281 -0.333 RESID 124 (F): 1.302 -1.257 ----- 1.335 0.517 -0.140 RESID 125 (Y): 2.977 0.416 ----- -1.078 -0.602 0.374 RESID 126 (Y): -2.483 -0.227 ----- 1.012 -1.644 0.491 RESID 127 (P): ----- 0.205 ----- -0.019 ----- ----- RESID 128 (G): -5.943 ----- ----- -0.873 ----- -0.099 RESID 129 (S): -2.377 -0.373 ----- 0.136 -0.352 -0.228 DATA CS_STAT_INFO N RMS: 2.902 ppm Count: 115 Average Difference: 0.062 +/- 2.914 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 124 Average Difference: 0.160 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 118 Average Difference: 0.030 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 112 Average Difference: 0.260 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 115 Average Difference: -0.005 +/- 0.576 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 122.163 -1.400 RESID 3 (D): HA 4.487 4.487 4.862 -0.375 RESID 3 (D): CA 54.131 54.131 53.536 0.595 RESID 3 (D): CB 40.887 40.887 42.035 -1.148 RESID 3 (D): H 8.327 8.327 8.492 -0.165 RESID 4 (I): N 121.147 121.147 119.337 1.810 RESID 4 (I): HA 4.045 4.045 4.528 -0.483 RESID 4 (I): CA 60.723 60.723 58.967 1.756 RESID 4 (I): CB 38.460 38.460 40.334 -1.874 RESID 4 (I): H 7.971 7.971 8.196 -0.225 RESID 5 (R): N 123.685 123.685 122.495 1.190 RESID 5 (R): HA 4.471 4.471 4.180 0.291 RESID 5 (R): CA 54.419 54.419 57.116 -2.697 RESID 5 (R): CB 30.142 30.142 30.773 -0.631 RESID 5 (R): H 8.067 8.067 8.254 -0.187 RESID 6 (I): N 124.881 124.881 116.373 8.508 RESID 6 (I): HA 3.783 3.783 4.346 -0.563 RESID 6 (I): CA 63.441 63.441 61.131 2.310 RESID 6 (I): CB 38.184 38.184 40.309 -2.125 RESID 6 (I): H 9.083 9.083 8.719 0.364 RESID 7 (V): N 120.527 120.527 114.930 5.597 RESID 7 (V): HA 4.091 4.091 4.617 -0.526 RESID 7 (V): CA 58.665 58.665 58.482 0.183 RESID 7 (V): CB 31.692 31.692 33.486 -1.794 RESID 7 (V): H 9.067 9.067 8.180 0.887 RESID 9 (Q): N 120.479 120.479 117.905 2.574 RESID 9 (Q): HA 3.860 3.860 4.329 -0.469 RESID 9 (Q): CA 55.899 55.899 55.674 0.225 RESID 9 (Q): CB 29.822 29.822 29.179 0.643 RESID 9 (Q): H 8.305 8.305 8.228 0.077 RESID 10 (I): N 125.746 125.746 118.336 7.410 RESID 10 (I): HA 4.050 4.050 4.531 -0.481 RESID 10 (I): CA 60.287 60.287 59.986 0.301 RESID 10 (I): CB 37.150 37.150 39.165 -2.015 RESID 10 (I): H 10.040 10.040 8.250 1.790 RESID 11 (T): HA 4.459 4.459 4.516 -0.057 RESID 11 (T): CA 60.124 60.124 59.893 0.231 RESID 11 (T): CB 71.036 71.036 69.825 1.211 RESID 12 (D): N 121.634 121.634 120.684 0.950 RESID 12 (D): HA 4.233 4.233 4.507 -0.274 RESID 12 (D): CA 57.791 57.791 57.571 0.220 RESID 12 (D): CB 40.845 40.845 40.704 0.141 RESID 12 (D): H 8.892 8.892 8.756 0.136 RESID 13 (E): N 117.207 117.207 118.707 -1.500 RESID 13 (E): HA 3.849 3.849 4.220 -0.371 RESID 13 (E): CA 59.683 59.683 58.397 1.286 RESID 13 (E): CB 29.155 29.155 29.648 -0.493 RESID 13 (E): H 8.421 8.421 8.746 -0.325 RESID 14 (E): N 118.579 118.579 118.463 0.116 RESID 14 (E): HA 3.977 3.977 4.341 -0.364 RESID 14 (E): CA 58.493 58.493 57.090 1.403 RESID 14 (E): CB 31.415 31.415 30.236 1.179 RESID 14 (E): H 7.647 7.647 7.760 -0.113 RESID 15 (F): N 122.867 122.867 122.196 0.671 RESID 15 (F): HA 3.845 3.845 4.397 -0.552 RESID 15 (F): CA 61.006 61.006 60.831 0.175 RESID 15 (F): CB 39.857 39.857 39.684 0.173 RESID 15 (F): H 8.823 8.823 8.871 -0.048 RESID 16 (K): N 115.192 115.192 115.812 -0.620 RESID 16 (K): HA 3.963 3.963 4.074 -0.111 RESID 16 (K): CA 58.086 58.086 57.960 0.126 RESID 16 (K): CB 32.608 32.608 31.615 0.993 RESID 16 (K): H 7.742 7.742 7.753 -0.011 RESID 17 (T): N 108.709 108.709 111.745 -3.036 RESID 17 (T): HA 4.269 4.269 4.267 0.002 RESID 17 (T): CA 61.767 61.767 63.328 -1.561 RESID 17 (T): CB 69.956 69.956 69.201 0.755 RESID 17 (T): H 7.518 7.518 7.375 0.143 RESID 18 (I): N 124.707 124.707 123.957 0.750 RESID 18 (I): HA 3.612 3.612 4.376 -0.764 RESID 18 (I): CA 59.401 59.401 58.008 1.393 RESID 18 (I): CB 38.283 38.283 39.511 -1.228 RESID 18 (I): H 7.063 7.063 7.210 -0.147 RESID 20 (K): N 124.646 124.646 121.021 3.625 RESID 20 (K): HA 3.709 3.709 3.941 -0.232 RESID 20 (K): CA 59.180 59.180 58.876 0.304 RESID 20 (K): CB 31.439 31.439 31.541 -0.102 RESID 20 (K): H 8.639 8.639 8.834 -0.195 RESID 21 (Y): N 115.093 115.093 117.888 -2.795 RESID 21 (Y): HA 4.314 4.314 4.279 0.035 RESID 21 (Y): CA 58.914 58.914 60.175 -1.261 RESID 21 (Y): CB 36.177 36.177 37.735 -1.558 RESID 21 (Y): H 7.897 7.897 8.196 -0.299 RESID 22 (Q): N 119.745 119.745 116.899 2.846 RESID 22 (Q): HA 3.926 3.926 4.317 -0.391 RESID 22 (Q): CA 56.606 56.606 56.584 0.021 RESID 22 (Q): CB 29.465 29.465 29.707 -0.242 RESID 22 (Q): H 6.759 6.759 7.875 -1.116 RESID 23 (L): N 118.619 118.619 118.129 0.490 RESID 23 (L): HA 3.852 3.852 3.981 -0.129 RESID 23 (L): CA 56.569 56.569 56.843 -0.274 RESID 23 (L): CB 43.590 43.590 42.261 1.329 RESID 23 (L): H 7.115 7.115 7.658 -0.543 RESID 24 (G): N 103.606 103.606 106.543 -2.937 RESID 24 (G): CA 46.923 46.923 46.635 0.288 RESID 24 (G): H 7.541 7.541 8.392 -0.851 RESID 25 (R): N 126.033 126.033 122.316 3.717 RESID 25 (R): HA 4.280 4.280 4.578 -0.298 RESID 25 (R): CA 55.373 55.373 55.092 0.281 RESID 25 (R): CB 29.946 29.946 30.677 -0.731 RESID 25 (R): H 8.850 8.850 8.126 0.724 RESID 26 (L): N 121.287 121.287 120.823 0.464 RESID 26 (L): HA 4.258 4.258 4.440 -0.182 RESID 26 (L): CA 56.596 56.596 54.627 1.969 RESID 26 (L): CB 42.745 42.745 44.138 -1.393 RESID 26 (L): H 8.017 8.017 7.452 0.565 RESID 27 (T): N 110.943 110.943 113.284 -2.341 RESID 27 (T): HA 4.626 4.626 4.567 0.059 RESID 27 (T): CA 58.272 58.272 60.329 -2.057 RESID 27 (T): H 7.129 7.129 7.874 -0.745 RESID 28 (L): N 124.601 124.601 123.102 1.499 RESID 28 (L): HA 3.227 3.227 3.434 -0.207 RESID 28 (L): CA 57.834 57.834 59.158 -1.324 RESID 28 (L): CB 39.912 39.912 41.549 -1.637 RESID 28 (L): H 8.404 8.404 8.071 0.333 RESID 29 (E): N 117.021 117.021 118.304 -1.283 RESID 29 (E): HA 3.886 3.886 3.808 0.078 RESID 29 (E): CA 59.967 59.967 59.606 0.361 RESID 29 (E): CB 28.813 28.813 29.346 -0.533 RESID 29 (E): H 8.361 8.361 8.721 -0.360 RESID 30 (M): N 119.159 119.159 117.869 1.290 RESID 30 (M): HA 3.999 3.999 4.318 -0.319 RESID 30 (M): CA 58.946 58.946 58.875 0.071 RESID 30 (M): CB 31.941 31.941 32.664 -0.723 RESID 30 (M): H 7.541 7.541 7.393 0.148 RESID 31 (M): N 117.316 117.316 118.095 -0.779 RESID 31 (M): HA 3.833 3.833 4.045 -0.212 RESID 31 (M): CA 58.966 58.966 59.134 -0.168 RESID 31 (M): CB 32.253 32.253 32.360 -0.107 RESID 31 (M): H 8.310 8.310 8.096 0.214 RESID 32 (N): N 116.639 116.639 119.047 -2.408 RESID 32 (N): HA 4.958 4.958 4.395 0.563 RESID 32 (N): CA 54.275 54.275 56.916 -2.641 RESID 32 (N): CB 36.915 36.915 38.526 -1.611 RESID 32 (N): H 8.728 8.728 8.656 0.072 RESID 33 (E): N 125.338 125.338 119.094 6.244 RESID 33 (E): HA 4.186 4.186 4.172 0.014 RESID 33 (E): CA 59.511 59.511 58.734 0.777 RESID 33 (E): CB 29.228 29.228 29.394 -0.166 RESID 33 (E): H 7.918 7.918 7.916 0.002 RESID 34 (I): N 119.962 119.962 121.703 -1.741 RESID 34 (I): HA 3.471 3.471 3.584 -0.113 RESID 34 (I): CA 65.794 65.794 65.426 0.368 RESID 34 (I): CB 37.922 37.922 37.918 0.004 RESID 34 (I): H 7.576 7.576 7.377 0.199 RESID 35 (V): N 119.021 119.021 117.966 1.055 RESID 35 (V): HA 3.575 3.575 3.777 -0.202 RESID 35 (V): CA 66.145 66.145 65.518 0.627 RESID 35 (V): CB 31.499 31.499 31.453 0.046 RESID 35 (V): H 8.657 8.657 8.476 0.181 RESID 36 (S): N 114.977 114.977 115.851 -0.874 RESID 36 (S): HA 4.171 4.171 4.170 0.001 RESID 36 (S): CA 61.604 61.604 61.476 0.128 RESID 36 (S): CB 62.415 62.415 63.250 -0.835 RESID 36 (S): H 8.175 8.175 7.691 0.484 RESID 37 (K): N 119.000 119.000 121.872 -2.872 RESID 37 (K): HA 4.177 4.177 4.041 0.136 RESID 37 (K): CA 57.155 57.155 58.558 -1.403 RESID 37 (K): CB 30.380 30.380 32.277 -1.897 RESID 37 (K): H 7.283 7.283 7.967 -0.684 RESID 38 (M): N 119.061 119.061 116.054 3.007 RESID 38 (M): HA 3.430 3.430 3.724 -0.294 RESID 38 (M): CA 59.676 59.676 59.580 0.096 RESID 38 (M): CB 31.961 31.961 31.900 0.061 RESID 38 (M): H 7.740 7.740 7.850 -0.110 RESID 39 (D): N 118.445 118.445 118.941 -0.496 RESID 39 (D): HA 4.090 4.090 4.473 -0.383 RESID 39 (D): CA 58.773 58.773 57.222 1.551 RESID 39 (D): CB 43.142 43.142 40.677 2.465 RESID 39 (D): H 8.603 8.603 8.006 0.597 RESID 40 (D): N 117.427 117.427 120.123 -2.696 RESID 40 (D): HA 4.189 4.189 4.429 -0.240 RESID 40 (D): CA 57.327 57.327 56.905 0.422 RESID 40 (D): CB 41.041 41.041 40.846 0.195 RESID 40 (D): H 8.397 8.397 7.594 0.803 RESID 41 (F): N 119.507 119.507 121.888 -2.381 RESID 41 (F): HA 3.971 3.971 4.233 -0.262 RESID 41 (F): CA 62.162 62.162 59.622 2.540 RESID 41 (F): CB 39.498 39.498 38.995 0.503 RESID 41 (F): H 8.248 8.248 7.975 0.273 RESID 42 (L): N 118.072 118.072 119.841 -1.769 RESID 42 (L): HA 3.725 3.725 3.943 -0.218 RESID 42 (L): CA 57.168 57.168 57.188 -0.021 RESID 42 (L): CB 41.649 41.649 41.077 0.572 RESID 42 (L): H 8.203 8.203 8.068 0.135 RESID 43 (M): N 121.878 121.878 119.494 2.384 RESID 43 (M): HA 4.063 4.063 4.279 -0.216 RESID 43 (M): CA 57.664 57.664 57.524 0.140 RESID 43 (M): CB 30.833 30.833 32.363 -1.530 RESID 43 (M): H 9.073 9.073 8.177 0.896 RESID 44 (K): N 122.276 122.276 118.377 3.899 RESID 44 (K): HA 3.865 3.865 4.039 -0.174 RESID 44 (K): CA 59.484 59.484 59.299 0.185 RESID 44 (K): CB 31.525 31.525 31.854 -0.329 RESID 44 (K): H 7.678 7.678 7.896 -0.218 RESID 46 (S): N 113.504 113.504 113.453 0.051 RESID 46 (S): HA 3.744 3.744 4.125 -0.381 RESID 46 (S): CA 61.358 61.358 61.097 0.261 RESID 46 (S): CB 62.674 62.674 62.908 -0.234 RESID 46 (S): H 8.467 8.467 7.848 0.619 RESID 47 (K): N 120.235 120.235 120.787 -0.552 RESID 47 (K): HA 3.955 3.955 4.137 -0.182 RESID 47 (K): CA 58.814 58.814 58.397 0.417 RESID 47 (K): CB 32.013 32.013 31.605 0.408 RESID 47 (K): H 7.659 7.659 7.472 0.187 RESID 48 (I): N 120.699 120.699 118.596 2.103 RESID 48 (I): HA 3.465 3.465 3.859 -0.394 RESID 48 (I): CA 66.092 66.092 63.951 2.141 RESID 48 (I): CB 37.947 37.947 38.402 -0.455 RESID 48 (I): H 7.803 7.803 7.328 0.475 RESID 49 (L): N 118.686 118.686 118.501 0.185 RESID 49 (L): HA 4.065 4.065 4.048 0.017 RESID 49 (L): CA 57.114 57.114 56.162 0.952 RESID 49 (L): CB 41.593 41.593 41.509 0.084 RESID 49 (L): H 8.671 8.671 7.476 1.195 RESID 50 (G): N 103.264 103.264 105.405 -2.141 RESID 50 (G): CA 44.546 44.546 44.675 -0.129 RESID 50 (G): H 7.422 7.422 7.478 -0.056 RESID 51 (K): N 121.616 121.616 120.381 1.235 RESID 51 (K): HA 4.270 4.270 4.391 -0.121 RESID 51 (K): CA 57.328 57.328 56.452 0.876 RESID 51 (K): CB 34.176 34.176 32.980 1.196 RESID 51 (K): H 7.227 7.227 7.666 -0.439 RESID 52 (T): N 112.472 112.472 111.007 1.465 RESID 52 (T): HA 4.363 4.363 4.457 -0.094 RESID 52 (T): CA 60.280 60.280 60.257 0.023 RESID 52 (T): CB 69.989 69.989 71.216 -1.227 RESID 52 (T): H 8.298 8.298 7.801 0.497 RESID 53 (N): N 118.660 118.660 117.598 1.062 RESID 53 (N): HA 4.263 4.263 4.677 -0.414 RESID 53 (N): CA 56.566 56.566 54.581 1.985 RESID 53 (N): CB 38.190 38.190 38.263 -0.073 RESID 53 (N): H 8.739 8.739 8.749 -0.010 RESID 54 (K): N 116.241 116.241 117.884 -1.643 RESID 54 (K): HA 4.084 4.084 4.250 -0.166 RESID 54 (K): CA 57.551 57.551 57.747 -0.196 RESID 54 (K): CB 32.378 32.378 32.845 -0.467 RESID 54 (K): H 7.949 7.949 7.992 -0.043 RESID 55 (Q): N 116.389 116.389 116.892 -0.503 RESID 55 (Q): HA 4.183 4.183 4.292 -0.109 RESID 55 (Q): CA 55.621 55.621 55.917 -0.296 RESID 55 (Q): CB 30.523 30.523 30.149 0.374 RESID 55 (Q): H 7.492 7.492 7.787 -0.295 RESID 56 (L): N 120.014 120.014 121.051 -1.037 RESID 56 (L): HA 4.447 4.447 4.315 0.132 RESID 56 (L): CA 55.325 55.325 55.562 -0.237 RESID 56 (L): CB 43.024 43.024 42.430 0.594 RESID 56 (L): H 7.137 7.137 7.589 -0.452 RESID 57 (T): N 115.673 115.673 117.512 -1.839 RESID 57 (T): HA 4.491 4.491 4.725 -0.234 RESID 57 (T): CA 59.638 59.638 60.045 -0.407 RESID 57 (T): CB 71.233 71.233 71.707 -0.474 RESID 57 (T): H 8.986 8.986 7.894 1.092 RESID 58 (R): N 121.180 121.180 119.126 2.054 RESID 58 (R): HA 3.877 3.877 4.060 -0.183 RESID 58 (R): CA 59.817 59.817 59.952 -0.135 RESID 58 (R): CB 29.331 29.331 29.784 -0.453 RESID 58 (R): H 8.783 8.783 8.733 0.050 RESID 59 (S): N 113.863 113.863 114.801 -0.938 RESID 59 (S): HA 4.116 4.116 4.276 -0.160 RESID 59 (S): CA 60.988 60.988 60.899 0.089 RESID 59 (S): CB 62.156 62.156 62.782 -0.626 RESID 59 (S): H 8.198 8.198 8.265 -0.067 RESID 60 (D): N 122.780 122.780 121.804 0.976 RESID 60 (D): HA 4.052 4.052 4.566 -0.514 RESID 60 (D): CA 56.538 56.538 56.915 -0.377 RESID 60 (D): CB 41.978 41.978 40.408 1.570 RESID 60 (D): H 7.623 7.623 7.625 -0.002 RESID 61 (R): N 117.219 117.219 119.981 -2.762 RESID 61 (R): HA 3.719 3.719 4.249 -0.530 RESID 61 (R): CA 59.537 59.537 58.599 0.938 RESID 61 (R): CB 29.604 29.604 30.368 -0.764 RESID 61 (R): H 7.966 7.966 7.718 0.248 RESID 62 (E): N 118.341 118.341 119.777 -1.436 RESID 62 (E): HA 3.942 3.942 4.163 -0.221 RESID 62 (E): CA 59.036 59.036 59.408 -0.372 RESID 62 (E): CB 29.483 29.483 28.896 0.587 RESID 62 (E): H 7.556 7.556 8.162 -0.606 RESID 63 (V): N 116.650 116.650 116.136 0.514 RESID 63 (V): HA 3.581 3.581 4.011 -0.430 RESID 63 (V): CA 64.617 64.617 65.722 -1.105 RESID 63 (V): CB 30.281 30.281 31.986 -1.705 RESID 63 (V): H 7.398 7.398 7.628 -0.230 RESID 64 (L): N 121.502 121.502 121.752 -0.250 RESID 64 (L): HA 3.708 3.708 4.307 -0.599 RESID 64 (L): CA 57.867 57.867 58.625 -0.758 RESID 64 (L): CB 41.936 41.936 41.311 0.625 RESID 64 (L): H 7.889 7.889 8.002 -0.113 RESID 65 (D): N 119.200 119.200 118.564 0.636 RESID 65 (D): HA 4.392 4.392 4.391 0.001 RESID 65 (D): CA 57.262 57.262 57.818 -0.556 RESID 65 (D): CB 39.725 39.725 40.910 -1.185 RESID 65 (D): H 7.846 7.846 8.160 -0.314 RESID 66 (N): N 120.252 120.252 119.478 0.774 RESID 66 (N): HA 4.503 4.503 4.646 -0.143 RESID 66 (N): CA 56.090 56.090 55.781 0.309 RESID 66 (N): CB 38.019 38.019 38.929 -0.910 RESID 66 (N): H 7.480 7.480 7.881 -0.401 RESID 67 (W): N 122.830 122.830 122.293 0.537 RESID 67 (W): HA 4.499 4.499 4.657 -0.158 RESID 67 (W): CA 58.287 58.287 60.429 -2.142 RESID 67 (W): CB 28.064 28.064 29.699 -1.635 RESID 67 (W): H 8.730 8.730 8.879 -0.149 RESID 68 (R): N 120.279 120.279 118.577 1.702 RESID 68 (R): HA 4.843 4.843 3.049 1.794 RESID 68 (R): CA 58.177 58.177 57.803 0.374 RESID 68 (R): CB 28.306 28.306 28.641 -0.335 RESID 68 (R): H 7.976 7.976 7.730 0.246 RESID 69 (E): N 121.656 121.656 121.218 0.438 RESID 69 (E): HA 4.282 4.282 4.048 0.234 RESID 69 (E): CA 59.305 59.305 59.265 0.040 RESID 69 (E): CB 29.982 29.982 29.566 0.416 RESID 69 (E): H 8.676 8.676 7.638 1.038 RESID 70 (L): N 120.066 120.066 116.793 3.273 RESID 70 (L): HA 4.135 4.135 4.196 -0.061 RESID 70 (L): CA 58.001 58.001 58.126 -0.125 RESID 70 (L): CB 42.370 42.370 41.526 0.844 RESID 70 (L): H 7.963 7.963 7.818 0.145 RESID 71 (E): N 118.326 118.326 120.060 -1.734 RESID 71 (E): HA 3.565 3.565 4.143 -0.578 RESID 71 (E): CA 59.318 59.318 59.520 -0.202 RESID 71 (E): CB 30.170 30.170 30.030 0.140 RESID 71 (E): H 8.278 8.278 7.928 0.350 RESID 72 (M): N 117.881 117.881 114.299 3.582 RESID 72 (M): HA 4.163 4.163 4.607 -0.444 RESID 72 (M): CA 57.906 57.906 57.543 0.363 RESID 72 (M): CB 32.006 32.006 32.782 -0.776 RESID 72 (M): H 7.966 7.966 7.548 0.418 RESID 73 (K): N 119.844 119.844 120.144 -0.300 RESID 73 (K): HA 4.057 4.057 4.234 -0.177 RESID 73 (K): CA 58.117 58.117 57.807 0.310 RESID 73 (K): CB 32.393 32.393 32.276 0.117 RESID 73 (K): H 7.959 7.959 7.701 0.258 RESID 74 (A): N 120.588 120.588 120.086 0.502 RESID 74 (A): HA 4.017 4.017 4.342 -0.325 RESID 74 (A): CA 53.110 53.110 52.162 0.948 RESID 74 (A): CB 18.496 18.496 19.343 -0.847 RESID 74 (A): H 7.504 7.504 7.455 0.049 RESID 75 (R): N 111.895 111.895 114.997 -3.102 RESID 75 (R): HA 3.805 3.805 3.939 -0.134 RESID 75 (R): CA 57.373 57.373 57.418 -0.045 RESID 75 (R): CB 27.396 27.396 27.883 -0.486 RESID 75 (R): H 7.550 7.550 7.696 -0.146 RESID 76 (K): N 114.585 114.585 116.677 -2.092 RESID 76 (K): HA 4.114 4.114 4.391 -0.277 RESID 76 (K): CA 55.502 55.502 55.398 0.104 RESID 76 (K): CB 32.276 32.276 36.113 -3.837 RESID 76 (K): H 7.810 7.810 7.936 -0.126 RESID 77 (R): N 119.199 119.199 120.402 -1.203 RESID 77 (R): HA 4.048 4.048 4.518 -0.470 RESID 77 (R): CA 55.690 55.690 55.391 0.299 RESID 77 (R): CB 30.476 30.476 29.477 0.999 RESID 77 (R): H 7.916 7.916 8.543 -0.627 RESID 78 (L): HA 4.163 4.163 4.080 0.083 RESID 80 (T): N 110.230 110.230 112.148 -1.918 RESID 80 (T): HA 4.526 4.526 4.336 0.190 RESID 80 (T): CA 58.081 58.081 60.937 -2.856 RESID 80 (T): CB 67.980 67.980 69.515 -1.535 RESID 80 (T): H 6.530 6.530 7.600 -1.070 RESID 81 (T): N 114.552 114.552 118.486 -3.934 RESID 81 (T): HA 4.260 4.260 4.020 0.240 RESID 81 (T): CA 61.767 61.767 62.733 -0.966 RESID 81 (T): CB 68.383 68.383 69.674 -1.291 RESID 81 (T): H 7.674 7.674 8.380 -0.706 RESID 82 (L): N 127.155 127.155 124.876 2.279 RESID 82 (L): HA 3.992 3.992 4.230 -0.238 RESID 82 (L): CA 52.714 52.714 53.696 -0.982 RESID 82 (L): CB 39.378 39.378 41.283 -1.905 RESID 82 (L): H 8.465 8.465 7.318 1.147 RESID 83 (F): N 113.552 113.552 117.055 -3.503 RESID 83 (F): HA 5.922 5.922 5.649 0.273 RESID 83 (F): CA 53.664 53.664 53.820 -0.156 RESID 83 (F): CB 43.049 43.049 41.583 1.466 RESID 83 (F): H 6.370 6.370 7.029 -0.659 RESID 84 (F): N 116.628 116.628 114.737 1.891 RESID 84 (F): HA 5.275 5.275 5.318 -0.043 RESID 84 (F): CA 55.351 55.351 56.228 -0.877 RESID 84 (F): CB 42.823 42.823 41.740 1.083 RESID 84 (F): H 9.579 9.579 7.833 1.746 RESID 85 (I): N 113.827 113.827 115.640 -1.813 RESID 85 (I): HA 5.142 5.142 5.319 -0.177 RESID 85 (I): CA 59.286 59.286 59.715 -0.429 RESID 85 (I): CB 41.287 41.287 40.984 0.303 RESID 85 (I): H 9.410 9.410 8.630 0.780 RESID 86 (E): N 124.724 124.724 124.115 0.609 RESID 86 (E): HA 3.625 3.625 4.049 -0.424 RESID 86 (E): CA 60.716 60.716 59.801 0.915 RESID 86 (E): CB 29.010 29.010 29.662 -0.652 RESID 86 (E): H 9.957 9.957 8.769 1.188 RESID 87 (T): N 106.336 106.336 110.997 -4.661 RESID 87 (T): HA 3.695 3.695 4.180 -0.485 RESID 87 (T): CA 63.680 63.680 64.121 -0.440 RESID 87 (T): CB 67.530 67.530 68.709 -1.179 RESID 87 (T): H 7.659 7.659 8.275 -0.616 RESID 88 (D): N 119.814 119.814 119.841 -0.027 RESID 88 (D): HA 4.214 4.214 4.609 -0.395 RESID 88 (D): CA 56.498 56.498 55.540 0.958 RESID 88 (D): CB 41.081 41.081 41.640 -0.559 RESID 88 (D): H 7.605 7.605 7.716 -0.111 RESID 89 (I): N 113.246 113.246 118.844 -5.598 RESID 89 (I): HA 3.814 3.814 4.222 -0.408 RESID 89 (I): CA 58.507 58.507 61.545 -3.038 RESID 89 (I): CB 36.800 36.800 38.864 -2.063 RESID 89 (I): H 6.538 6.538 7.090 -0.552 RESID 90 (R): N 119.499 119.499 122.613 -3.114 RESID 90 (R): HA 3.616 3.616 4.165 -0.549 RESID 90 (R): CA 62.065 62.065 61.374 0.691 RESID 90 (R): CB 28.893 28.893 28.554 0.339 RESID 90 (R): H 7.721 7.721 8.464 -0.743 RESID 92 (M): N 113.492 113.492 116.363 -2.871 RESID 92 (M): HA 4.175 4.175 4.413 -0.238 RESID 92 (M): CA 55.799 55.799 56.093 -0.294 RESID 92 (M): CB 33.950 33.950 34.190 -0.240 RESID 92 (M): H 7.549 7.549 7.573 -0.024 RESID 93 (L): N 117.943 117.943 119.276 -1.333 RESID 93 (L): HA 4.434 4.434 4.118 0.316 RESID 93 (L): CA 52.855 52.855 56.471 -3.616 RESID 93 (L): CB 42.859 42.859 42.273 0.586 RESID 93 (L): H 7.297 7.297 7.295 0.002 RESID 94 (Q): N 121.536 121.536 116.026 5.510 RESID 94 (Q): HA 4.168 4.168 4.445 -0.277 RESID 94 (Q): CA 56.091 56.091 55.188 0.903 RESID 94 (Q): CB 29.163 29.163 31.784 -2.621 RESID 94 (Q): H 8.675 8.675 8.229 0.446 RESID 95 (D): N 123.380 123.380 125.597 -2.217 RESID 95 (D): HA 3.884 3.884 4.385 -0.501 RESID 95 (D): CA 58.493 58.493 56.708 1.785 RESID 95 (D): CB 40.180 40.180 41.050 -0.870 RESID 95 (D): H 8.804 8.804 8.860 -0.056 RESID 96 (R): N 115.337 115.337 116.582 -1.245 RESID 96 (R): HA 4.089 4.089 4.344 -0.255 RESID 96 (R): CA 57.807 57.807 56.303 1.504 RESID 96 (R): CB 29.431 29.431 29.939 -0.508 RESID 96 (R): H 8.652 8.652 7.840 0.812 RESID 97 (L): N 118.485 118.485 122.180 -3.695 RESID 97 (L): HA 4.390 4.390 4.136 0.254 RESID 97 (L): CA 54.411 54.411 55.542 -1.131 RESID 97 (L): CB 44.094 44.094 42.567 1.527 RESID 97 (L): H 7.776 7.776 7.547 0.229 RESID 98 (R): N 119.863 119.863 115.718 4.145 RESID 98 (R): HA 3.909 3.909 4.088 -0.179 RESID 98 (R): CA 62.291 62.291 56.498 5.793 RESID 98 (R): CB 27.825 27.825 28.697 -0.872 RESID 98 (R): H 7.553 7.553 7.855 -0.302 RESID 100 (S): N 111.387 111.387 115.479 -4.092 RESID 100 (S): HA 4.360 4.360 4.501 -0.141 RESID 100 (S): CA 59.923 59.923 59.322 0.602 RESID 100 (S): CB 63.304 63.304 63.780 -0.476 RESID 100 (S): H 7.616 7.616 8.484 -0.868 RESID 101 (F): N 123.367 123.367 124.158 -0.791 RESID 101 (F): HA 3.706 3.706 4.059 -0.353 RESID 101 (F): CA 62.716 62.716 61.286 1.430 RESID 101 (F): CB 38.645 38.645 38.735 -0.090 RESID 101 (F): H 7.722 7.722 8.193 -0.471 RESID 102 (A): N 117.466 117.466 118.500 -1.034 RESID 102 (A): HA 3.876 3.876 4.124 -0.248 RESID 102 (A): CA 54.538 54.538 54.691 -0.153 RESID 102 (A): CB 18.130 18.130 18.155 -0.025 RESID 102 (A): H 8.525 8.525 8.864 -0.339 RESID 103 (K): N 115.077 115.077 116.511 -1.434 RESID 103 (K): HA 4.065 4.065 4.433 -0.368 RESID 103 (K): CA 56.736 56.736 57.334 -0.598 RESID 103 (K): CB 32.047 32.047 33.109 -1.062 RESID 103 (K): H 7.000 7.000 7.979 -0.979 RESID 104 (A): N 119.948 119.948 122.328 -2.380 RESID 104 (A): HA 3.808 3.808 4.353 -0.545 RESID 104 (A): CA 53.999 53.999 53.668 0.331 RESID 104 (A): CB 17.915 17.915 18.797 -0.882 RESID 104 (A): H 7.955 7.955 7.702 0.253 RESID 105 (I): N 116.011 116.011 120.502 -4.491 RESID 105 (I): HA 3.449 3.449 4.041 -0.592 RESID 105 (I): CA 64.199 64.199 64.631 -0.432 RESID 105 (I): CB 32.997 32.997 35.230 -2.233 RESID 105 (I): H 7.030 7.030 8.504 -1.474 RESID 106 (P): HA 4.033 4.033 4.406 -0.373 RESID 106 (P): CA 65.922 65.922 65.865 0.057 RESID 106 (P): CB 30.963 30.963 30.923 0.040 RESID 107 (C): N 115.533 115.533 115.122 0.411 RESID 107 (C): HA 3.874 3.874 4.465 -0.591 RESID 107 (C): CA 61.937 61.937 61.183 0.754 RESID 107 (C): CB 26.904 26.904 27.266 -0.362 RESID 107 (C): H 6.558 6.558 7.347 -0.789 RESID 108 (L): HA 3.853 3.853 4.470 -0.617 RESID 109 (R): N 120.576 120.576 117.730 2.846 RESID 109 (R): HA 4.392 4.392 4.320 0.072 RESID 109 (R): CA 58.461 58.461 58.233 0.228 RESID 109 (R): CB 30.267 30.267 29.667 0.600 RESID 109 (R): H 8.507 8.507 8.003 0.504 RESID 110 (H): N 122.218 122.218 122.458 -0.240 RESID 110 (H): HA 4.086 4.086 4.354 -0.268 RESID 110 (H): CA 60.758 60.758 59.041 1.717 RESID 110 (H): CB 30.895 30.895 29.559 1.336 RESID 110 (H): H 7.998 7.998 8.261 -0.263 RESID 111 (I): N 105.612 105.612 110.521 -4.909 RESID 111 (I): HA 4.330 4.330 4.182 0.148 RESID 111 (I): CA 60.593 60.593 60.956 -0.363 RESID 111 (I): CB 36.950 36.950 39.049 -2.099 RESID 111 (I): H 6.904 6.904 7.248 -0.344 RESID 112 (R): N 114.782 114.782 118.837 -4.055 RESID 112 (R): HA 3.901 3.901 4.089 -0.188 RESID 112 (R): CA 57.315 57.315 57.057 0.258 RESID 112 (R): CB 26.240 26.240 28.002 -1.762 RESID 112 (R): H 7.660 7.660 7.923 -0.263 RESID 113 (R): N 114.996 114.996 116.152 -1.156 RESID 113 (R): HA 4.250 4.250 4.489 -0.239 RESID 113 (R): CA 55.654 55.654 56.547 -0.893 RESID 113 (R): CB 33.122 33.122 33.149 -0.027 RESID 113 (R): H 8.149 8.149 7.762 0.387 RESID 114 (I): N 112.019 112.019 113.046 -1.027 RESID 114 (I): HA 4.874 4.874 5.025 -0.151 RESID 114 (I): CA 56.602 56.602 59.038 -2.436 RESID 114 (I): CB 42.400 42.400 41.676 0.724 RESID 114 (I): H 6.810 6.810 7.314 -0.504 RESID 115 (R): N 122.894 122.894 118.467 4.427 RESID 115 (R): HA 4.357 4.357 4.646 -0.289 RESID 115 (R): CA 54.112 54.112 54.430 -0.318 RESID 115 (R): CB 33.058 33.058 34.711 -1.653 RESID 115 (R): H 8.822 8.822 8.333 0.489 RESID 116 (E): N 118.962 118.962 118.805 0.157 RESID 116 (E): HA 5.315 5.315 4.726 0.589 RESID 116 (E): CA 53.102 53.102 54.528 -1.426 RESID 116 (E): CB 34.934 34.934 32.083 2.851 RESID 116 (E): H 8.329 8.329 8.298 0.031 RESID 117 (E): N 124.627 124.627 124.879 -0.252 RESID 117 (E): HA 4.531 4.531 4.554 -0.023 RESID 117 (E): CA 55.112 55.112 55.300 -0.188 RESID 117 (E): CB 33.333 33.333 31.607 1.726 RESID 117 (E): H 9.028 9.028 8.144 0.884 RESID 118 (R): N 127.916 127.916 128.660 -0.744 RESID 118 (R): HA 4.612 4.612 4.368 0.244 RESID 118 (R): CA 55.793 55.793 55.567 0.226 RESID 118 (R): CB 30.141 30.141 29.171 0.970 RESID 118 (R): H 8.952 8.952 8.668 0.284 RESID 119 (C): N 126.785 126.785 127.647 -0.862 RESID 119 (C): HA 4.658 4.658 4.612 0.046 RESID 119 (C): CA 56.448 56.448 58.656 -2.208 RESID 119 (C): CB 28.192 28.192 27.998 0.194 RESID 119 (C): H 8.831 8.831 8.285 0.546 RESID 120 (G): N 117.456 117.456 114.368 3.088 RESID 120 (G): CA 44.512 44.512 45.183 -0.671 RESID 120 (G): H 8.873 8.873 8.535 0.338 RESID 122 (L): N 121.777 121.777 119.834 1.943 RESID 122 (L): HA 4.438 4.438 4.553 -0.115 RESID 122 (L): CA 53.609 53.609 53.846 -0.237 RESID 122 (L): CB 44.979 44.979 46.127 -1.148 RESID 122 (L): H 7.270 7.270 7.829 -0.559 RESID 123 (T): N 118.668 118.668 113.479 5.189 RESID 123 (T): HA 4.407 4.407 4.668 -0.261 RESID 123 (T): CA 61.769 61.769 61.688 0.081 RESID 123 (T): CB 69.263 69.263 69.586 -0.323 RESID 123 (T): H 7.649 7.649 7.826 -0.177 RESID 124 (F): N 125.265 125.265 124.264 1.001 RESID 124 (F): HA 4.271 4.271 5.410 -1.139 RESID 124 (F): CA 56.587 56.587 55.362 1.225 RESID 124 (F): CB 42.028 42.028 41.550 0.478 RESID 124 (F): H 8.553 8.553 8.147 0.406 RESID 125 (Y): N 118.544 118.544 116.370 2.174 RESID 125 (Y): HA 5.286 5.286 4.791 0.495 RESID 125 (Y): CA 55.750 55.750 56.594 -0.844 RESID 125 (Y): CB 40.118 40.118 40.520 -0.402 RESID 125 (Y): H 8.616 8.616 8.098 0.518 RESID 126 (Y): N 115.848 115.848 118.377 -2.529 RESID 126 (Y): HA 5.260 5.260 5.413 -0.153 RESID 126 (Y): CA 53.928 53.928 52.945 0.983 RESID 126 (Y): CB 37.942 37.942 39.538 -1.596 RESID 126 (Y): H 8.357 8.357 7.644 0.713 RESID 127 (P): HA 4.622 4.622 4.560 0.062 RESID 127 (P): CA 62.929 62.929 62.887 0.042 RESID 128 (G): N 108.039 108.039 114.878 -6.839 RESID 128 (G): CA 44.707 44.707 44.901 -0.194 RESID 128 (G): H 7.730 7.730 7.861 -0.131 RESID 129 (S): N 114.228 114.228 116.992 -2.764 RESID 129 (S): HA 4.438 4.438 4.745 -0.307 RESID 129 (S): CA 57.566 57.566 57.437 0.129 RESID 129 (S): CB 63.772 63.772 63.207 0.565 RESID 129 (S): H 8.102 8.102 8.463 -0.361 N HA C CA CB H RESID 4 (I): 1.810 -0.483 ----- 1.756 -1.874 -0.225 RESID 5 (R): 1.190 0.291 ----- -2.697 -0.631 -0.187 RESID 6 (I): 8.508 -0.563 ----- 2.310 -2.125 0.364 RESID 7 (V): 5.597 -0.526 ----- 0.183 -1.794 0.887 RESID 9 (Q): 2.574 -0.469 ----- 0.225 0.643 0.077 RESID 10 (I): 7.410 -0.481 ----- 0.301 -2.015 1.790 RESID 11 (T): ----- -0.057 ----- 0.231 1.211 ----- RESID 12 (D): 0.950 -0.274 ----- 0.220 0.141 0.136 RESID 13 (E): -1.500 -0.371 ----- 1.286 -0.493 -0.325 RESID 14 (E): 0.116 -0.364 ----- 1.403 1.179 -0.113 RESID 15 (F): 0.671 -0.552 ----- 0.175 0.173 -0.048 RESID 16 (K): -0.620 -0.111 ----- 0.126 0.993 -0.011 RESID 17 (T): -3.036 0.002 ----- -1.561 0.755 0.143 RESID 18 (I): 0.750 -0.764 ----- 1.393 -1.228 -0.147 RESID 20 (K): 3.625 -0.232 ----- 0.304 -0.102 -0.195 RESID 21 (Y): -2.795 0.035 ----- -1.261 -1.558 -0.299 RESID 22 (Q): 2.846 -0.391 ----- 0.021 -0.242 -1.116 RESID 23 (L): 0.490 -0.129 ----- -0.274 1.329 -0.543 RESID 24 (G): -2.937 ----- ----- 0.288 ----- -0.851 RESID 25 (R): 3.717 -0.298 ----- 0.281 -0.731 0.724 RESID 26 (L): 0.464 -0.182 ----- 1.969 -1.393 0.565 RESID 27 (T): -2.341 0.059 ----- -2.057 ----- -0.745 RESID 28 (L): 1.499 -0.207 ----- -1.324 -1.637 0.333 RESID 29 (E): -1.283 0.078 ----- 0.361 -0.533 -0.360 RESID 30 (M): 1.290 -0.319 ----- 0.071 -0.723 0.148 RESID 31 (M): -0.779 -0.212 ----- -0.168 -0.107 0.214 RESID 32 (N): -2.408 0.563 ----- -2.641 -1.611 0.072 RESID 33 (E): 6.244 0.014 ----- 0.777 -0.166 0.002 RESID 34 (I): -1.741 -0.113 ----- 0.368 0.004 0.199 RESID 35 (V): 1.055 -0.202 ----- 0.627 0.046 0.181 RESID 36 (S): -0.874 0.001 ----- 0.128 -0.835 0.484 RESID 37 (K): -2.872 0.136 ----- -1.403 -1.897 -0.684 RESID 38 (M): 3.007 -0.294 ----- 0.096 0.061 -0.110 RESID 39 (D): -0.496 -0.383 ----- 1.551 2.465 0.597 RESID 40 (D): -2.696 -0.240 ----- 0.422 0.195 0.803 RESID 41 (F): -2.381 -0.262 ----- 2.540 0.503 0.273 RESID 42 (L): -1.769 -0.218 ----- -0.021 0.572 0.135 RESID 43 (M): 2.384 -0.216 ----- 0.140 -1.530 0.896 RESID 44 (K): 3.899 -0.174 ----- 0.185 -0.329 -0.218 RESID 46 (S): 0.051 -0.381 ----- 0.261 -0.234 0.619 RESID 47 (K): -0.552 -0.182 ----- 0.417 0.408 0.187 RESID 48 (I): 2.103 -0.394 ----- 2.141 -0.455 0.475 RESID 49 (L): 0.185 0.017 ----- 0.952 0.084 1.195 RESID 50 (G): -2.141 ----- ----- -0.129 ----- -0.056 RESID 51 (K): 1.235 -0.121 ----- 0.876 1.196 -0.439 RESID 52 (T): 1.465 -0.094 ----- 0.023 -1.227 0.497 RESID 53 (N): 1.062 -0.414 ----- 1.985 -0.073 -0.010 RESID 54 (K): -1.643 -0.166 ----- -0.196 -0.467 -0.043 RESID 55 (Q): -0.503 -0.109 ----- -0.296 0.374 -0.295 RESID 56 (L): -1.037 0.132 ----- -0.237 0.594 -0.452 RESID 57 (T): -1.839 -0.234 ----- -0.407 -0.474 1.092 RESID 58 (R): 2.054 -0.183 ----- -0.135 -0.453 0.050 RESID 59 (S): -0.938 -0.160 ----- 0.089 -0.626 -0.067 RESID 60 (D): 0.976 -0.514 ----- -0.377 1.570 -0.002 RESID 61 (R): -2.762 -0.530 ----- 0.938 -0.764 0.248 RESID 62 (E): -1.436 -0.221 ----- -0.372 0.587 -0.606 RESID 63 (V): 0.514 -0.430 ----- -1.105 -1.705 -0.230 RESID 64 (L): -0.250 -0.599 ----- -0.758 0.625 -0.113 RESID 65 (D): 0.636 0.001 ----- -0.556 -1.185 -0.314 RESID 66 (N): 0.774 -0.143 ----- 0.309 -0.910 -0.401 RESID 67 (W): 0.537 -0.158 ----- -2.142 -1.635 -0.149 RESID 68 (R): 1.702 1.794 ----- 0.374 -0.335 0.246 RESID 69 (E): 0.438 0.234 ----- 0.040 0.416 1.038 RESID 70 (L): 3.273 -0.061 ----- -0.125 0.844 0.145 RESID 71 (E): -1.734 -0.578 ----- -0.202 0.140 0.350 RESID 72 (M): 3.582 -0.444 ----- 0.363 -0.776 0.418 RESID 73 (K): -0.300 -0.177 ----- 0.310 0.117 0.258 RESID 74 (A): 0.502 -0.325 ----- 0.948 -0.847 0.049 RESID 75 (R): -3.102 -0.134 ----- -0.045 -0.486 -0.146 RESID 76 (K): -2.092 -0.277 ----- 0.104 -3.837 -0.126 RESID 77 (R): -1.203 -0.470 ----- 0.299 0.999 -0.627 RESID 78 (L): ----- 0.083 ----- ----- ----- ----- RESID 80 (T): -1.918 0.190 ----- -2.856 -1.535 -1.070 RESID 81 (T): -3.934 0.240 ----- -0.966 -1.291 -0.706 RESID 82 (L): 2.279 -0.238 ----- -0.982 -1.905 1.147 RESID 83 (F): -3.503 0.273 ----- -0.156 1.466 -0.659 RESID 84 (F): 1.891 -0.043 ----- -0.877 1.083 1.746 RESID 85 (I): -1.813 -0.177 ----- -0.429 0.303 0.780 RESID 86 (E): 0.609 -0.424 ----- 0.915 -0.652 1.188 RESID 87 (T): -4.661 -0.485 ----- -0.440 -1.179 -0.616 RESID 88 (D): -0.027 -0.395 ----- 0.958 -0.559 -0.111 RESID 89 (I): -5.598 -0.408 ----- -3.038 -2.063 -0.552 RESID 90 (R): -3.114 -0.549 ----- 0.691 0.339 -0.743 RESID 92 (M): -2.871 -0.238 ----- -0.294 -0.240 -0.024 RESID 93 (L): -1.333 0.316 ----- -3.616 0.586 0.002 RESID 94 (Q): 5.510 -0.277 ----- 0.903 -2.621 0.446 RESID 95 (D): -2.217 -0.501 ----- 1.785 -0.870 -0.056 RESID 96 (R): -1.245 -0.255 ----- 1.504 -0.508 0.812 RESID 97 (L): -3.695 0.254 ----- -1.131 1.527 0.229 RESID 98 (R): 4.145 -0.179 ----- 5.793 -0.872 -0.302 RESID 100 (S): -4.092 -0.141 ----- 0.602 -0.476 -0.868 RESID 101 (F): -0.791 -0.353 ----- 1.430 -0.090 -0.471 RESID 102 (A): -1.034 -0.248 ----- -0.153 -0.025 -0.339 RESID 103 (K): -1.434 -0.368 ----- -0.598 -1.062 -0.979 RESID 104 (A): -2.380 -0.545 ----- 0.331 -0.882 0.253 RESID 105 (I): -4.491 -0.592 ----- -0.432 -2.233 -1.474 RESID 106 (P): ----- -0.373 ----- 0.057 0.040 ----- RESID 107 (C): 0.411 -0.591 ----- 0.754 -0.362 -0.789 RESID 108 (L): ----- -0.617 ----- ----- ----- ----- RESID 109 (R): 2.846 0.072 ----- 0.228 0.600 0.504 RESID 110 (H): -0.240 -0.268 ----- 1.717 1.336 -0.263 RESID 111 (I): -4.909 0.148 ----- -0.363 -2.099 -0.344 RESID 112 (R): -4.055 -0.188 ----- 0.258 -1.762 -0.263 RESID 113 (R): -1.156 -0.239 ----- -0.893 -0.027 0.387 RESID 114 (I): -1.027 -0.151 ----- -2.436 0.724 -0.504 RESID 115 (R): 4.427 -0.289 ----- -0.318 -1.653 0.489 RESID 116 (E): 0.157 0.589 ----- -1.426 2.851 0.031 RESID 117 (E): -0.252 -0.023 ----- -0.188 1.726 0.884 RESID 118 (R): -0.744 0.244 ----- 0.226 0.970 0.284 RESID 119 (C): -0.862 0.046 ----- -2.208 0.194 0.546 RESID 120 (G): 3.088 ----- ----- -0.671 ----- 0.338 RESID 122 (L): 1.943 -0.115 ----- -0.237 -1.148 -0.559 RESID 123 (T): 5.189 -0.261 ----- 0.081 -0.323 -0.177 RESID 124 (F): 1.001 -1.139 ----- 1.225 0.478 0.406 RESID 125 (Y): 2.174 0.495 ----- -0.844 -0.402 0.518 RESID 126 (Y): -2.529 -0.153 ----- 0.983 -1.596 0.713 RESID 127 (P): ----- 0.062 ----- 0.042 ----- ----- RESID 128 (G): -6.839 ----- ----- -0.194 ----- -0.131 RESID 129 (S): -2.764 -0.307 ----- 0.129 0.565 -0.361 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 115 Average Difference: 0.106 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 124 Average Difference: 0.169 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 118 Average Difference: -0.044 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 112 Average Difference: 0.327 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 115 Average Difference: -0.042 +/- 0.572 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 121.441 -0.678 RESID 3 (D): HA 4.487 4.487 4.841 -0.354 RESID 3 (D): CA 54.131 54.131 53.823 0.308 RESID 3 (D): CB 40.887 40.887 40.224 0.663 RESID 3 (D): H 8.327 8.327 8.513 -0.186 RESID 4 (I): N 121.147 121.147 122.094 -0.947 RESID 4 (I): HA 4.045 4.045 4.536 -0.491 RESID 4 (I): CA 60.723 60.723 58.940 1.783 RESID 4 (I): CB 38.460 38.460 40.584 -2.124 RESID 4 (I): H 7.971 7.971 7.972 -0.001 RESID 5 (R): N 123.685 123.685 122.031 1.654 RESID 5 (R): HA 4.471 4.471 4.429 0.042 RESID 5 (R): CA 54.419 54.419 56.415 -1.996 RESID 5 (R): CB 30.142 30.142 31.291 -1.149 RESID 5 (R): H 8.067 8.067 8.242 -0.175 RESID 6 (I): N 124.881 124.881 117.926 6.955 RESID 6 (I): HA 3.783 3.783 4.215 -0.432 RESID 6 (I): CA 63.441 63.441 61.590 1.851 RESID 6 (I): CB 38.184 38.184 39.234 -1.050 RESID 6 (I): H 9.083 9.083 8.811 0.272 RESID 7 (V): N 120.527 120.527 113.053 7.474 RESID 7 (V): HA 4.091 4.091 4.576 -0.485 RESID 7 (V): CA 58.665 58.665 57.434 1.231 RESID 7 (V): CB 31.692 31.692 33.523 -1.831 RESID 7 (V): H 9.067 9.067 7.448 1.619 RESID 9 (Q): N 120.479 120.479 117.458 3.021 RESID 9 (Q): HA 3.860 3.860 4.437 -0.577 RESID 9 (Q): CA 55.899 55.899 54.808 1.091 RESID 9 (Q): CB 29.822 29.822 29.969 -0.147 RESID 9 (Q): H 8.305 8.305 8.291 0.014 RESID 10 (I): N 125.746 125.746 117.636 8.110 RESID 10 (I): HA 4.050 4.050 4.565 -0.515 RESID 10 (I): CA 60.287 60.287 60.175 0.112 RESID 10 (I): CB 37.150 37.150 39.114 -1.964 RESID 10 (I): H 10.040 10.040 8.264 1.776 RESID 11 (T): HA 4.459 4.459 4.660 -0.201 RESID 11 (T): CA 60.124 60.124 60.103 0.021 RESID 11 (T): CB 71.036 71.036 70.285 0.751 RESID 12 (D): N 121.634 121.634 120.555 1.079 RESID 12 (D): HA 4.233 4.233 4.478 -0.245 RESID 12 (D): CA 57.791 57.791 57.502 0.289 RESID 12 (D): CB 40.845 40.845 40.667 0.178 RESID 12 (D): H 8.892 8.892 8.773 0.119 RESID 13 (E): N 117.207 117.207 117.177 0.030 RESID 13 (E): HA 3.849 3.849 4.173 -0.324 RESID 13 (E): CA 59.683 59.683 58.721 0.962 RESID 13 (E): CB 29.155 29.155 29.447 -0.292 RESID 13 (E): H 8.421 8.421 8.644 -0.223 RESID 14 (E): N 118.579 118.579 117.804 0.775 RESID 14 (E): HA 3.977 3.977 4.417 -0.440 RESID 14 (E): CA 58.493 58.493 57.423 1.070 RESID 14 (E): CB 31.415 31.415 30.587 0.828 RESID 14 (E): H 7.647 7.647 7.940 -0.293 RESID 15 (F): N 122.867 122.867 122.429 0.438 RESID 15 (F): HA 3.845 3.845 4.245 -0.400 RESID 15 (F): CA 61.006 61.006 61.308 -0.302 RESID 15 (F): CB 39.857 39.857 39.367 0.490 RESID 15 (F): H 8.823 8.823 8.946 -0.123 RESID 16 (K): N 115.192 115.192 116.381 -1.189 RESID 16 (K): HA 3.963 3.963 3.975 -0.012 RESID 16 (K): CA 58.086 58.086 57.911 0.175 RESID 16 (K): CB 32.608 32.608 31.177 1.431 RESID 16 (K): H 7.742 7.742 7.735 0.007 RESID 17 (T): N 108.709 108.709 114.022 -5.313 RESID 17 (T): HA 4.269 4.269 4.221 0.048 RESID 17 (T): CA 61.767 61.767 63.095 -1.328 RESID 17 (T): CB 69.956 69.956 69.285 0.671 RESID 17 (T): H 7.518 7.518 7.747 -0.229 RESID 18 (I): N 124.707 124.707 123.566 1.141 RESID 18 (I): HA 3.612 3.612 4.063 -0.451 RESID 18 (I): CA 59.401 59.401 57.681 1.720 RESID 18 (I): CB 38.283 38.283 38.891 -0.608 RESID 18 (I): H 7.063 7.063 7.100 -0.037 RESID 20 (K): N 124.646 124.646 121.046 3.600 RESID 20 (K): HA 3.709 3.709 3.811 -0.102 RESID 20 (K): CA 59.180 59.180 58.898 0.282 RESID 20 (K): CB 31.439 31.439 31.279 0.160 RESID 20 (K): H 8.639 8.639 8.540 0.099 RESID 21 (Y): N 115.093 115.093 117.018 -1.925 RESID 21 (Y): HA 4.314 4.314 4.321 -0.007 RESID 21 (Y): CA 58.914 58.914 59.567 -0.653 RESID 21 (Y): CB 36.177 36.177 37.354 -1.177 RESID 21 (Y): H 7.897 7.897 7.593 0.304 RESID 22 (Q): N 119.745 119.745 116.603 3.142 RESID 22 (Q): HA 3.926 3.926 4.376 -0.450 RESID 22 (Q): CA 56.606 56.606 56.228 0.378 RESID 22 (Q): CB 29.465 29.465 30.020 -0.555 RESID 22 (Q): H 6.759 6.759 7.925 -1.166 RESID 23 (L): N 118.619 118.619 119.318 -0.699 RESID 23 (L): HA 3.852 3.852 4.063 -0.211 RESID 23 (L): CA 56.569 56.569 56.355 0.214 RESID 23 (L): CB 43.590 43.590 42.526 1.064 RESID 23 (L): H 7.115 7.115 7.670 -0.555 RESID 24 (G): N 103.606 103.606 106.459 -2.853 RESID 24 (G): CA 46.923 46.923 45.304 1.619 RESID 24 (G): H 7.541 7.541 7.996 -0.455 RESID 25 (R): N 126.033 126.033 116.214 9.819 RESID 25 (R): HA 4.280 4.280 3.839 0.441 RESID 25 (R): CA 55.373 55.373 56.840 -1.467 RESID 25 (R): CB 29.946 29.946 27.807 2.139 RESID 25 (R): H 8.850 8.850 8.647 0.203 RESID 26 (L): N 121.287 121.287 118.776 2.511 RESID 26 (L): HA 4.258 4.258 4.397 -0.139 RESID 26 (L): CA 56.596 56.596 55.303 1.292 RESID 26 (L): CB 42.745 42.745 42.967 -0.222 RESID 26 (L): H 8.017 8.017 7.870 0.147 RESID 27 (T): N 110.943 110.943 108.315 2.628 RESID 27 (T): HA 4.626 4.626 4.451 0.175 RESID 27 (T): CA 58.272 58.272 60.057 -1.785 RESID 27 (T): H 7.129 7.129 7.631 -0.502 RESID 28 (L): N 124.601 124.601 122.835 1.766 RESID 28 (L): HA 3.227 3.227 3.650 -0.423 RESID 28 (L): CA 57.834 57.834 58.924 -1.090 RESID 28 (L): CB 39.912 39.912 41.674 -1.762 RESID 28 (L): H 8.404 8.404 8.195 0.209 RESID 29 (E): N 117.021 117.021 118.233 -1.212 RESID 29 (E): HA 3.886 3.886 3.843 0.043 RESID 29 (E): CA 59.967 59.967 59.396 0.571 RESID 29 (E): CB 28.813 28.813 29.273 -0.461 RESID 29 (E): H 8.361 8.361 8.679 -0.318 RESID 30 (M): N 119.159 119.159 118.556 0.603 RESID 30 (M): HA 3.999 3.999 4.324 -0.325 RESID 30 (M): CA 58.946 58.946 58.077 0.869 RESID 30 (M): CB 31.941 31.941 32.484 -0.543 RESID 30 (M): H 7.541 7.541 7.511 0.030 RESID 31 (M): N 117.316 117.316 118.035 -0.719 RESID 31 (M): HA 3.833 3.833 3.963 -0.130 RESID 31 (M): CA 58.966 58.966 59.068 -0.102 RESID 31 (M): CB 32.253 32.253 32.140 0.113 RESID 31 (M): H 8.310 8.310 7.993 0.317 RESID 32 (N): N 116.639 116.639 119.375 -2.736 RESID 32 (N): HA 4.958 4.958 4.354 0.604 RESID 32 (N): CA 54.275 54.275 57.156 -2.881 RESID 32 (N): CB 36.915 36.915 38.680 -1.765 RESID 32 (N): H 8.728 8.728 8.636 0.092 RESID 33 (E): N 125.338 125.338 118.284 7.054 RESID 33 (E): HA 4.186 4.186 4.178 0.008 RESID 33 (E): CA 59.511 59.511 58.473 1.038 RESID 33 (E): CB 29.228 29.228 29.404 -0.176 RESID 33 (E): H 7.918 7.918 7.921 -0.003 RESID 34 (I): N 119.962 119.962 121.364 -1.402 RESID 34 (I): HA 3.471 3.471 3.609 -0.138 RESID 34 (I): CA 65.794 65.794 64.867 0.927 RESID 34 (I): CB 37.922 37.922 37.889 0.033 RESID 34 (I): H 7.576 7.576 7.377 0.199 RESID 35 (V): N 119.021 119.021 118.972 0.049 RESID 35 (V): HA 3.575 3.575 3.861 -0.286 RESID 35 (V): CA 66.145 66.145 65.328 0.817 RESID 35 (V): CB 31.499 31.499 30.795 0.704 RESID 35 (V): H 8.657 8.657 8.500 0.157 RESID 36 (S): N 114.977 114.977 115.541 -0.564 RESID 36 (S): HA 4.171 4.171 4.500 -0.329 RESID 36 (S): CA 61.604 61.604 60.937 0.667 RESID 36 (S): CB 62.415 62.415 63.374 -0.959 RESID 36 (S): H 8.175 8.175 8.024 0.151 RESID 37 (K): N 119.000 119.000 122.705 -3.705 RESID 37 (K): HA 4.177 4.177 4.116 0.061 RESID 37 (K): CA 57.155 57.155 58.644 -1.489 RESID 37 (K): CB 30.380 30.380 32.315 -1.935 RESID 37 (K): H 7.283 7.283 7.807 -0.524 RESID 38 (M): N 119.061 119.061 116.925 2.136 RESID 38 (M): HA 3.430 3.430 3.799 -0.369 RESID 38 (M): CA 59.676 59.676 59.654 0.022 RESID 38 (M): CB 31.961 31.961 32.252 -0.291 RESID 38 (M): H 7.740 7.740 8.146 -0.406 RESID 39 (D): N 118.445 118.445 118.966 -0.521 RESID 39 (D): HA 4.090 4.090 4.407 -0.317 RESID 39 (D): CA 58.773 58.773 57.227 1.546 RESID 39 (D): CB 43.142 43.142 40.505 2.636 RESID 39 (D): H 8.603 8.603 8.105 0.498 RESID 40 (D): N 117.427 117.427 120.914 -3.487 RESID 40 (D): HA 4.189 4.189 4.381 -0.192 RESID 40 (D): CA 57.327 57.327 57.319 0.008 RESID 40 (D): CB 41.041 41.041 40.736 0.305 RESID 40 (D): H 8.397 8.397 7.552 0.845 RESID 41 (F): N 119.507 119.507 120.472 -0.965 RESID 41 (F): HA 3.971 3.971 4.160 -0.189 RESID 41 (F): CA 62.162 62.162 59.820 2.342 RESID 41 (F): CB 39.498 39.498 39.015 0.483 RESID 41 (F): H 8.248 8.248 8.052 0.196 RESID 42 (L): N 118.072 118.072 120.206 -2.134 RESID 42 (L): HA 3.725 3.725 3.833 -0.108 RESID 42 (L): CA 57.168 57.168 57.226 -0.058 RESID 42 (L): CB 41.649 41.649 41.184 0.465 RESID 42 (L): H 8.203 8.203 7.993 0.210 RESID 43 (M): N 121.878 121.878 119.383 2.495 RESID 43 (M): HA 4.063 4.063 4.119 -0.056 RESID 43 (M): CA 57.664 57.664 59.160 -1.496 RESID 43 (M): CB 30.833 30.833 32.755 -1.922 RESID 43 (M): H 9.073 9.073 8.216 0.857 RESID 44 (K): N 122.276 122.276 118.863 3.413 RESID 44 (K): HA 3.865 3.865 3.979 -0.114 RESID 44 (K): CA 59.484 59.484 59.184 0.301 RESID 44 (K): CB 31.525 31.525 32.086 -0.561 RESID 44 (K): H 7.678 7.678 7.837 -0.159 RESID 46 (S): N 113.504 113.504 113.153 0.351 RESID 46 (S): HA 3.744 3.744 4.141 -0.397 RESID 46 (S): CA 61.358 61.358 61.154 0.204 RESID 46 (S): CB 62.674 62.674 62.996 -0.322 RESID 46 (S): H 8.467 8.467 7.788 0.679 RESID 47 (K): N 120.235 120.235 120.126 0.109 RESID 47 (K): HA 3.955 3.955 4.147 -0.192 RESID 47 (K): CA 58.814 58.814 58.903 -0.089 RESID 47 (K): CB 32.013 32.013 31.951 0.062 RESID 47 (K): H 7.659 7.659 7.418 0.241 RESID 48 (I): N 120.699 120.699 119.092 1.607 RESID 48 (I): HA 3.465 3.465 3.843 -0.378 RESID 48 (I): CA 66.092 66.092 63.751 2.341 RESID 48 (I): CB 37.947 37.947 38.388 -0.441 RESID 48 (I): H 7.803 7.803 7.264 0.539 RESID 49 (L): N 118.686 118.686 118.464 0.222 RESID 49 (L): HA 4.065 4.065 4.129 -0.064 RESID 49 (L): CA 57.114 57.114 56.651 0.463 RESID 49 (L): CB 41.593 41.593 41.758 -0.165 RESID 49 (L): H 8.671 8.671 7.589 1.082 RESID 50 (G): N 103.264 103.264 105.365 -2.101 RESID 50 (G): CA 44.546 44.546 44.906 -0.360 RESID 50 (G): H 7.422 7.422 7.731 -0.309 RESID 51 (K): N 121.616 121.616 120.683 0.933 RESID 51 (K): HA 4.270 4.270 4.353 -0.083 RESID 51 (K): CA 57.328 57.328 57.097 0.231 RESID 51 (K): CB 34.176 34.176 32.872 1.304 RESID 51 (K): H 7.227 7.227 7.634 -0.407 RESID 52 (T): N 112.472 112.472 112.642 -0.170 RESID 52 (T): HA 4.363 4.363 4.644 -0.281 RESID 52 (T): CA 60.280 60.280 59.700 0.580 RESID 52 (T): CB 69.989 69.989 70.560 -0.571 RESID 52 (T): H 8.298 8.298 7.871 0.427 RESID 53 (N): N 118.660 118.660 120.336 -1.676 RESID 53 (N): HA 4.263 4.263 4.405 -0.142 RESID 53 (N): CA 56.566 56.566 55.721 0.845 RESID 53 (N): CB 38.190 38.190 38.265 -0.075 RESID 53 (N): H 8.739 8.739 8.864 -0.125 RESID 54 (K): N 116.241 116.241 118.494 -2.253 RESID 54 (K): HA 4.084 4.084 4.182 -0.098 RESID 54 (K): CA 57.551 57.551 57.901 -0.350 RESID 54 (K): CB 32.378 32.378 32.420 -0.042 RESID 54 (K): H 7.949 7.949 7.542 0.407 RESID 55 (Q): N 116.389 116.389 117.780 -1.391 RESID 55 (Q): HA 4.183 4.183 4.251 -0.068 RESID 55 (Q): CA 55.621 55.621 55.952 -0.331 RESID 55 (Q): CB 30.523 30.523 29.517 1.006 RESID 55 (Q): H 7.492 7.492 7.555 -0.063 RESID 56 (L): N 120.014 120.014 122.260 -2.246 RESID 56 (L): HA 4.447 4.447 4.340 0.107 RESID 56 (L): CA 55.325 55.325 55.650 -0.325 RESID 56 (L): CB 43.024 43.024 42.688 0.336 RESID 56 (L): H 7.137 7.137 8.197 -1.060 RESID 57 (T): N 115.673 115.673 116.374 -0.701 RESID 57 (T): HA 4.491 4.491 4.707 -0.216 RESID 57 (T): CA 59.638 59.638 59.998 -0.360 RESID 57 (T): CB 71.233 71.233 71.383 -0.150 RESID 57 (T): H 8.986 8.986 8.545 0.441 RESID 58 (R): N 121.180 121.180 120.580 0.600 RESID 58 (R): HA 3.877 3.877 4.038 -0.161 RESID 58 (R): CA 59.817 59.817 60.033 -0.216 RESID 58 (R): CB 29.331 29.331 30.130 -0.799 RESID 58 (R): H 8.783 8.783 8.839 -0.056 RESID 59 (S): N 113.863 113.863 114.526 -0.663 RESID 59 (S): HA 4.116 4.116 4.203 -0.087 RESID 59 (S): CA 60.988 60.988 61.130 -0.142 RESID 59 (S): CB 62.156 62.156 62.689 -0.533 RESID 59 (S): H 8.198 8.198 8.507 -0.309 RESID 60 (D): N 122.780 122.780 120.329 2.451 RESID 60 (D): HA 4.052 4.052 4.556 -0.504 RESID 60 (D): CA 56.538 56.538 56.339 0.199 RESID 60 (D): CB 41.978 41.978 40.233 1.744 RESID 60 (D): H 7.623 7.623 7.721 -0.098 RESID 61 (R): N 117.219 117.219 120.177 -2.958 RESID 61 (R): HA 3.719 3.719 4.153 -0.434 RESID 61 (R): CA 59.537 59.537 59.603 -0.066 RESID 61 (R): CB 29.604 29.604 30.625 -1.021 RESID 61 (R): H 7.966 7.966 7.934 0.032 RESID 62 (E): N 118.341 118.341 120.139 -1.798 RESID 62 (E): HA 3.942 3.942 4.118 -0.176 RESID 62 (E): CA 59.036 59.036 59.445 -0.409 RESID 62 (E): CB 29.483 29.483 28.958 0.525 RESID 62 (E): H 7.556 7.556 8.266 -0.710 RESID 63 (V): N 116.650 116.650 116.410 0.240 RESID 63 (V): HA 3.581 3.581 3.965 -0.384 RESID 63 (V): CA 64.617 64.617 65.636 -1.019 RESID 63 (V): CB 30.281 30.281 31.842 -1.561 RESID 63 (V): H 7.398 7.398 7.642 -0.244 RESID 64 (L): N 121.502 121.502 121.639 -0.137 RESID 64 (L): HA 3.708 3.708 4.071 -0.363 RESID 64 (L): CA 57.867 57.867 58.279 -0.412 RESID 64 (L): CB 41.936 41.936 41.197 0.739 RESID 64 (L): H 7.889 7.889 7.903 -0.014 RESID 65 (D): N 119.200 119.200 118.560 0.640 RESID 65 (D): HA 4.392 4.392 4.416 -0.024 RESID 65 (D): CA 57.262 57.262 57.957 -0.695 RESID 65 (D): CB 39.725 39.725 40.994 -1.269 RESID 65 (D): H 7.846 7.846 8.144 -0.298 RESID 66 (N): N 120.252 120.252 118.491 1.761 RESID 66 (N): HA 4.503 4.503 4.613 -0.110 RESID 66 (N): CA 56.090 56.090 55.993 0.097 RESID 66 (N): CB 38.019 38.019 38.962 -0.943 RESID 66 (N): H 7.480 7.480 7.774 -0.294 RESID 67 (W): N 122.830 122.830 122.893 -0.063 RESID 67 (W): HA 4.499 4.499 4.572 -0.073 RESID 67 (W): CA 58.287 58.287 61.919 -3.632 RESID 67 (W): CB 28.064 28.064 29.527 -1.463 RESID 67 (W): H 8.730 8.730 8.776 -0.046 RESID 68 (R): N 120.279 120.279 117.452 2.827 RESID 68 (R): HA 4.843 4.843 4.180 0.663 RESID 68 (R): CA 58.177 58.177 58.077 0.100 RESID 68 (R): CB 28.306 28.306 29.040 -0.734 RESID 68 (R): H 7.976 7.976 8.152 -0.176 RESID 69 (E): N 121.656 121.656 121.202 0.454 RESID 69 (E): HA 4.282 4.282 4.233 0.049 RESID 69 (E): CA 59.305 59.305 58.990 0.315 RESID 69 (E): CB 29.982 29.982 29.430 0.552 RESID 69 (E): H 8.676 8.676 7.813 0.863 RESID 70 (L): N 120.066 120.066 117.223 2.843 RESID 70 (L): HA 4.135 4.135 4.293 -0.158 RESID 70 (L): CA 58.001 58.001 58.043 -0.042 RESID 70 (L): CB 42.370 42.370 41.404 0.966 RESID 70 (L): H 7.963 7.963 7.948 0.015 RESID 71 (E): N 118.326 118.326 119.884 -1.558 RESID 71 (E): HA 3.565 3.565 4.066 -0.501 RESID 71 (E): CA 59.318 59.318 59.367 -0.049 RESID 71 (E): CB 30.170 30.170 30.106 0.064 RESID 71 (E): H 8.278 8.278 7.936 0.342 RESID 72 (M): N 117.881 117.881 114.091 3.790 RESID 72 (M): HA 4.163 4.163 4.622 -0.459 RESID 72 (M): CA 57.906 57.906 57.536 0.370 RESID 72 (M): CB 32.006 32.006 33.140 -1.134 RESID 72 (M): H 7.966 7.966 7.646 0.320 RESID 73 (K): N 119.844 119.844 118.882 0.962 RESID 73 (K): HA 4.057 4.057 4.270 -0.213 RESID 73 (K): CA 58.117 58.117 57.027 1.090 RESID 73 (K): CB 32.393 32.393 32.560 -0.167 RESID 73 (K): H 7.959 7.959 7.596 0.363 RESID 74 (A): N 120.588 120.588 119.743 0.845 RESID 74 (A): HA 4.017 4.017 4.326 -0.309 RESID 74 (A): CA 53.110 53.110 52.169 0.941 RESID 74 (A): CB 18.496 18.496 19.004 -0.508 RESID 74 (A): H 7.504 7.504 7.472 0.032 RESID 75 (R): N 111.895 111.895 117.142 -5.247 RESID 75 (R): HA 3.805 3.805 3.940 -0.135 RESID 75 (R): CA 57.373 57.373 57.473 -0.100 RESID 75 (R): CB 27.396 27.396 28.336 -0.940 RESID 75 (R): H 7.550 7.550 7.960 -0.410 RESID 76 (K): N 114.585 114.585 116.659 -2.074 RESID 76 (K): HA 4.114 4.114 4.331 -0.217 RESID 76 (K): CA 55.502 55.502 55.582 -0.080 RESID 76 (K): CB 32.276 32.276 35.316 -3.040 RESID 76 (K): H 7.810 7.810 7.990 -0.180 RESID 77 (R): N 119.199 119.199 120.991 -1.792 RESID 77 (R): HA 4.048 4.048 4.486 -0.438 RESID 77 (R): CA 55.690 55.690 55.338 0.352 RESID 77 (R): CB 30.476 30.476 29.480 0.996 RESID 77 (R): H 7.916 7.916 8.499 -0.583 RESID 78 (L): HA 4.163 4.163 4.141 0.022 RESID 80 (T): N 110.230 110.230 114.492 -4.262 RESID 80 (T): HA 4.526 4.526 4.327 0.199 RESID 80 (T): CA 58.081 58.081 61.625 -3.544 RESID 80 (T): CB 67.980 67.980 69.507 -1.527 RESID 80 (T): H 6.530 6.530 7.945 -1.415 RESID 81 (T): N 114.552 114.552 114.354 0.198 RESID 81 (T): HA 4.260 4.260 3.725 0.535 RESID 81 (T): CA 61.767 61.767 62.894 -1.127 RESID 81 (T): CB 68.383 68.383 69.417 -1.034 RESID 81 (T): H 7.674 7.674 8.108 -0.434 RESID 82 (L): N 127.155 127.155 125.317 1.838 RESID 82 (L): HA 3.992 3.992 4.700 -0.708 RESID 82 (L): CA 52.714 52.714 54.286 -1.572 RESID 82 (L): CB 39.378 39.378 40.504 -1.126 RESID 82 (L): H 8.465 8.465 7.722 0.743 RESID 83 (F): N 113.552 113.552 117.561 -4.009 RESID 83 (F): HA 5.922 5.922 5.840 0.082 RESID 83 (F): CA 53.664 53.664 53.803 -0.139 RESID 83 (F): CB 43.049 43.049 41.706 1.343 RESID 83 (F): H 6.370 6.370 7.495 -1.125 RESID 84 (F): N 116.628 116.628 115.812 0.816 RESID 84 (F): HA 5.275 5.275 5.529 -0.254 RESID 84 (F): CA 55.351 55.351 56.762 -1.411 RESID 84 (F): CB 42.823 42.823 41.531 1.292 RESID 84 (F): H 9.579 9.579 7.917 1.662 RESID 85 (I): N 113.827 113.827 115.311 -1.484 RESID 85 (I): HA 5.142 5.142 5.255 -0.113 RESID 85 (I): CA 59.286 59.286 59.536 -0.250 RESID 85 (I): CB 41.287 41.287 40.885 0.402 RESID 85 (I): H 9.410 9.410 8.644 0.766 RESID 86 (E): N 124.724 124.724 125.520 -0.796 RESID 86 (E): HA 3.625 3.625 3.986 -0.361 RESID 86 (E): CA 60.716 60.716 60.341 0.375 RESID 86 (E): CB 29.010 29.010 29.560 -0.550 RESID 86 (E): H 9.957 9.957 8.842 1.115 RESID 87 (T): N 106.336 106.336 110.625 -4.289 RESID 87 (T): HA 3.695 3.695 4.167 -0.472 RESID 87 (T): CA 63.680 63.680 64.751 -1.071 RESID 87 (T): CB 67.530 67.530 68.060 -0.530 RESID 87 (T): H 7.659 7.659 8.358 -0.699 RESID 88 (D): N 119.814 119.814 120.269 -0.455 RESID 88 (D): HA 4.214 4.214 4.547 -0.333 RESID 88 (D): CA 56.498 56.498 55.158 1.340 RESID 88 (D): CB 41.081 41.081 42.148 -1.067 RESID 88 (D): H 7.605 7.605 8.265 -0.660 RESID 89 (I): N 113.246 113.246 119.127 -5.881 RESID 89 (I): HA 3.814 3.814 4.147 -0.333 RESID 89 (I): CA 58.507 58.507 61.269 -2.762 RESID 89 (I): CB 36.800 36.800 38.557 -1.757 RESID 89 (I): H 6.538 6.538 7.191 -0.653 RESID 90 (R): N 119.499 119.499 122.818 -3.319 RESID 90 (R): HA 3.616 3.616 4.138 -0.522 RESID 90 (R): CA 62.065 62.065 61.377 0.688 RESID 90 (R): CB 28.893 28.893 28.552 0.341 RESID 90 (R): H 7.721 7.721 8.539 -0.818 RESID 92 (M): N 113.492 113.492 116.556 -3.064 RESID 92 (M): HA 4.175 4.175 4.403 -0.228 RESID 92 (M): CA 55.799 55.799 56.265 -0.466 RESID 92 (M): CB 33.950 33.950 34.116 -0.166 RESID 92 (M): H 7.549 7.549 7.723 -0.174 RESID 93 (L): N 117.943 117.943 119.553 -1.610 RESID 93 (L): HA 4.434 4.434 4.093 0.341 RESID 93 (L): CA 52.855 52.855 56.608 -3.753 RESID 93 (L): CB 42.859 42.859 42.250 0.609 RESID 93 (L): H 7.297 7.297 7.731 -0.434 RESID 94 (Q): N 121.536 121.536 115.928 5.608 RESID 94 (Q): HA 4.168 4.168 4.435 -0.267 RESID 94 (Q): CA 56.091 56.091 55.135 0.956 RESID 94 (Q): CB 29.163 29.163 31.822 -2.659 RESID 94 (Q): H 8.675 8.675 8.162 0.513 RESID 95 (D): N 123.380 123.380 125.866 -2.486 RESID 95 (D): HA 3.884 3.884 4.323 -0.439 RESID 95 (D): CA 58.493 58.493 56.862 1.631 RESID 95 (D): CB 40.180 40.180 40.996 -0.816 RESID 95 (D): H 8.804 8.804 8.890 -0.086 RESID 96 (R): N 115.337 115.337 116.460 -1.123 RESID 96 (R): HA 4.089 4.089 4.374 -0.285 RESID 96 (R): CA 57.807 57.807 56.524 1.283 RESID 96 (R): CB 29.431 29.431 29.808 -0.377 RESID 96 (R): H 8.652 8.652 7.730 0.922 RESID 97 (L): N 118.485 118.485 121.741 -3.256 RESID 97 (L): HA 4.390 4.390 4.099 0.291 RESID 97 (L): CA 54.411 54.411 55.813 -1.403 RESID 97 (L): CB 44.094 44.094 42.289 1.805 RESID 97 (L): H 7.776 7.776 7.640 0.136 RESID 98 (R): N 119.863 119.863 112.632 7.231 RESID 98 (R): HA 3.909 3.909 4.146 -0.237 RESID 98 (R): CA 62.291 62.291 55.661 6.630 RESID 98 (R): CB 27.825 27.825 27.606 0.219 RESID 98 (R): H 7.553 7.553 7.678 -0.125 RESID 100 (S): N 111.387 111.387 116.755 -5.368 RESID 100 (S): HA 4.360 4.360 4.444 -0.084 RESID 100 (S): CA 59.923 59.923 58.845 1.078 RESID 100 (S): CB 63.304 63.304 64.147 -0.843 RESID 100 (S): H 7.616 7.616 8.583 -0.967 RESID 101 (F): N 123.367 123.367 122.860 0.507 RESID 101 (F): HA 3.706 3.706 4.050 -0.344 RESID 101 (F): CA 62.716 62.716 61.716 1.000 RESID 101 (F): CB 38.645 38.645 38.663 -0.018 RESID 101 (F): H 7.722 7.722 8.279 -0.557 RESID 102 (A): N 117.466 117.466 118.313 -0.847 RESID 102 (A): HA 3.876 3.876 4.110 -0.234 RESID 102 (A): CA 54.538 54.538 54.619 -0.081 RESID 102 (A): CB 18.130 18.130 18.178 -0.048 RESID 102 (A): H 8.525 8.525 8.819 -0.294 RESID 103 (K): N 115.077 115.077 115.647 -0.570 RESID 103 (K): HA 4.065 4.065 4.341 -0.277 RESID 103 (K): CA 56.736 56.736 57.270 -0.534 RESID 103 (K): CB 32.047 32.047 33.098 -1.051 RESID 103 (K): H 7.000 7.000 7.919 -0.919 RESID 104 (A): N 119.948 119.948 121.797 -1.849 RESID 104 (A): HA 3.808 3.808 4.438 -0.630 RESID 104 (A): CA 53.999 53.999 53.280 0.719 RESID 104 (A): CB 17.915 17.915 19.113 -1.198 RESID 104 (A): H 7.955 7.955 7.750 0.205 RESID 105 (I): N 116.011 116.011 120.472 -4.461 RESID 105 (I): HA 3.449 3.449 3.910 -0.461 RESID 105 (I): CA 64.199 64.199 65.327 -1.128 RESID 105 (I): CB 32.997 32.997 35.221 -2.224 RESID 105 (I): H 7.030 7.030 8.562 -1.532 RESID 106 (P): HA 4.033 4.033 4.491 -0.458 RESID 106 (P): CA 65.922 65.922 65.844 0.078 RESID 106 (P): CB 30.963 30.963 31.010 -0.047 RESID 107 (C): N 115.533 115.533 115.005 0.528 RESID 107 (C): HA 3.874 3.874 4.411 -0.537 RESID 107 (C): CA 61.937 61.937 61.121 0.816 RESID 107 (C): CB 26.904 26.904 26.309 0.595 RESID 107 (C): H 6.558 6.558 8.050 -1.492 RESID 108 (L): HA 3.853 3.853 4.425 -0.572 RESID 109 (R): N 120.576 120.576 117.405 3.171 RESID 109 (R): HA 4.392 4.392 4.340 0.052 RESID 109 (R): CA 58.461 58.461 58.245 0.216 RESID 109 (R): CB 30.267 30.267 29.771 0.496 RESID 109 (R): H 8.507 8.507 7.867 0.640 RESID 110 (H): N 122.218 122.218 123.289 -1.071 RESID 110 (H): HA 4.086 4.086 4.384 -0.298 RESID 110 (H): CA 60.758 60.758 59.418 1.340 RESID 110 (H): CB 30.895 30.895 29.977 0.918 RESID 110 (H): H 7.998 7.998 8.407 -0.409 RESID 111 (I): N 105.612 105.612 111.493 -5.881 RESID 111 (I): HA 4.330 4.330 4.414 -0.084 RESID 111 (I): CA 60.593 60.593 61.175 -0.582 RESID 111 (I): CB 36.950 36.950 38.437 -1.487 RESID 111 (I): H 6.904 6.904 7.517 -0.613 RESID 112 (R): N 114.782 114.782 118.252 -3.470 RESID 112 (R): HA 3.901 3.901 4.030 -0.129 RESID 112 (R): CA 57.315 57.315 57.088 0.227 RESID 112 (R): CB 26.240 26.240 26.796 -0.556 RESID 112 (R): H 7.660 7.660 8.183 -0.523 RESID 113 (R): N 114.996 114.996 117.793 -2.797 RESID 113 (R): HA 4.250 4.250 4.508 -0.258 RESID 113 (R): CA 55.654 55.654 56.578 -0.924 RESID 113 (R): CB 33.122 33.122 32.981 0.141 RESID 113 (R): H 8.149 8.149 7.777 0.372 RESID 114 (I): N 112.019 112.019 110.861 1.158 RESID 114 (I): HA 4.874 4.874 5.001 -0.127 RESID 114 (I): CA 56.602 56.602 59.397 -2.795 RESID 114 (I): CB 42.400 42.400 41.527 0.873 RESID 114 (I): H 6.810 6.810 7.360 -0.550 RESID 115 (R): N 122.894 122.894 118.908 3.986 RESID 115 (R): HA 4.357 4.357 4.718 -0.361 RESID 115 (R): CA 54.112 54.112 54.480 -0.368 RESID 115 (R): CB 33.058 33.058 34.951 -1.893 RESID 115 (R): H 8.822 8.822 8.245 0.577 RESID 116 (E): N 118.962 118.962 118.681 0.281 RESID 116 (E): HA 5.315 5.315 4.805 0.510 RESID 116 (E): CA 53.102 53.102 54.612 -1.510 RESID 116 (E): CB 34.934 34.934 31.670 3.264 RESID 116 (E): H 8.329 8.329 8.328 0.001 RESID 117 (E): N 124.627 124.627 124.992 -0.365 RESID 117 (E): HA 4.531 4.531 4.572 -0.041 RESID 117 (E): CA 55.112 55.112 54.985 0.127 RESID 117 (E): CB 33.333 33.333 31.790 1.543 RESID 117 (E): H 9.028 9.028 8.170 0.858 RESID 118 (R): N 127.916 127.916 128.947 -1.031 RESID 118 (R): HA 4.612 4.612 4.293 0.319 RESID 118 (R): CA 55.793 55.793 55.710 0.083 RESID 118 (R): CB 30.141 30.141 28.939 1.202 RESID 118 (R): H 8.952 8.952 8.688 0.264 RESID 119 (C): N 126.785 126.785 127.939 -1.154 RESID 119 (C): HA 4.658 4.658 4.660 -0.002 RESID 119 (C): CA 56.448 56.448 57.726 -1.278 RESID 119 (C): CB 28.192 28.192 27.010 1.182 RESID 119 (C): H 8.831 8.831 8.164 0.667 RESID 120 (G): N 117.456 117.456 113.545 3.911 RESID 120 (G): CA 44.512 44.512 45.409 -0.897 RESID 120 (G): H 8.873 8.873 8.143 0.730 RESID 122 (L): N 121.777 121.777 117.553 4.224 RESID 122 (L): HA 4.438 4.438 4.570 -0.132 RESID 122 (L): CA 53.609 53.609 53.469 0.140 RESID 122 (L): CB 44.979 44.979 44.978 0.001 RESID 122 (L): H 7.270 7.270 7.283 -0.013 RESID 123 (T): N 118.668 118.668 113.602 5.066 RESID 123 (T): HA 4.407 4.407 4.700 -0.293 RESID 123 (T): CA 61.769 61.769 61.842 -0.073 RESID 123 (T): CB 69.263 69.263 71.030 -1.767 RESID 123 (T): H 7.649 7.649 7.885 -0.236 RESID 124 (F): N 125.265 125.265 123.522 1.743 RESID 124 (F): HA 4.271 4.271 5.335 -1.064 RESID 124 (F): CA 56.587 56.587 54.998 1.589 RESID 124 (F): CB 42.028 42.028 41.479 0.549 RESID 124 (F): H 8.553 8.553 8.321 0.232 RESID 125 (Y): N 118.544 118.544 116.033 2.511 RESID 125 (Y): HA 5.286 5.286 4.678 0.608 RESID 125 (Y): CA 55.750 55.750 56.509 -0.759 RESID 125 (Y): CB 40.118 40.118 40.443 -0.325 RESID 125 (Y): H 8.616 8.616 8.104 0.512 RESID 126 (Y): N 115.848 115.848 118.423 -2.575 RESID 126 (Y): HA 5.260 5.260 5.451 -0.191 RESID 126 (Y): CA 53.928 53.928 53.066 0.862 RESID 126 (Y): CB 37.942 37.942 39.745 -1.803 RESID 126 (Y): H 8.357 8.357 7.524 0.833 RESID 127 (P): HA 4.622 4.622 4.535 0.087 RESID 127 (P): CA 62.929 62.929 62.947 -0.018 RESID 128 (G): N 108.039 108.039 113.337 -5.298 RESID 128 (G): CA 44.707 44.707 45.932 -1.226 RESID 128 (G): H 7.730 7.730 8.034 -0.304 RESID 129 (S): N 114.228 114.228 119.315 -5.087 RESID 129 (S): HA 4.438 4.438 4.737 -0.299 RESID 129 (S): CA 57.566 57.566 57.739 -0.173 RESID 129 (S): CB 63.772 63.772 66.008 -2.236 RESID 129 (S): H 8.102 8.102 8.605 -0.503 N HA C CA CB H RESID 4 (I): -0.947 -0.491 ----- 1.783 -2.124 -0.001 RESID 5 (R): 1.654 0.042 ----- -1.996 -1.149 -0.175 RESID 6 (I): 6.955 -0.432 ----- 1.851 -1.050 0.272 RESID 7 (V): 7.474 -0.485 ----- 1.231 -1.831 1.619 RESID 9 (Q): 3.021 -0.577 ----- 1.091 -0.147 0.014 RESID 10 (I): 8.110 -0.515 ----- 0.112 -1.964 1.776 RESID 11 (T): ----- -0.201 ----- 0.021 0.751 ----- RESID 12 (D): 1.079 -0.245 ----- 0.289 0.178 0.119 RESID 13 (E): 0.030 -0.324 ----- 0.962 -0.292 -0.223 RESID 14 (E): 0.775 -0.440 ----- 1.070 0.828 -0.293 RESID 15 (F): 0.438 -0.400 ----- -0.302 0.490 -0.123 RESID 16 (K): -1.189 -0.012 ----- 0.175 1.431 0.007 RESID 17 (T): -5.313 0.048 ----- -1.328 0.671 -0.229 RESID 18 (I): 1.141 -0.451 ----- 1.720 -0.608 -0.037 RESID 20 (K): 3.600 -0.102 ----- 0.282 0.160 0.099 RESID 21 (Y): -1.925 -0.007 ----- -0.653 -1.177 0.304 RESID 22 (Q): 3.142 -0.450 ----- 0.378 -0.555 -1.166 RESID 23 (L): -0.699 -0.211 ----- 0.214 1.064 -0.555 RESID 24 (G): -2.853 ----- ----- 1.619 ----- -0.455 RESID 25 (R): 9.819 0.441 ----- -1.467 2.139 0.203 RESID 26 (L): 2.511 -0.139 ----- 1.292 -0.222 0.147 RESID 27 (T): 2.628 0.175 ----- -1.785 ----- -0.502 RESID 28 (L): 1.766 -0.423 ----- -1.090 -1.762 0.209 RESID 29 (E): -1.212 0.043 ----- 0.571 -0.461 -0.318 RESID 30 (M): 0.603 -0.325 ----- 0.869 -0.543 0.030 RESID 31 (M): -0.719 -0.130 ----- -0.102 0.113 0.317 RESID 32 (N): -2.736 0.604 ----- -2.881 -1.765 0.092 RESID 33 (E): 7.054 0.008 ----- 1.038 -0.176 -0.003 RESID 34 (I): -1.402 -0.138 ----- 0.927 0.033 0.199 RESID 35 (V): 0.049 -0.286 ----- 0.817 0.704 0.157 RESID 36 (S): -0.564 -0.329 ----- 0.667 -0.959 0.151 RESID 37 (K): -3.705 0.061 ----- -1.489 -1.935 -0.524 RESID 38 (M): 2.136 -0.369 ----- 0.022 -0.291 -0.406 RESID 39 (D): -0.521 -0.317 ----- 1.546 2.636 0.498 RESID 40 (D): -3.487 -0.192 ----- 0.008 0.305 0.845 RESID 41 (F): -0.965 -0.189 ----- 2.342 0.483 0.196 RESID 42 (L): -2.134 -0.108 ----- -0.058 0.465 0.210 RESID 43 (M): 2.495 -0.056 ----- -1.496 -1.922 0.857 RESID 44 (K): 3.413 -0.114 ----- 0.301 -0.561 -0.159 RESID 46 (S): 0.351 -0.397 ----- 0.204 -0.322 0.679 RESID 47 (K): 0.109 -0.192 ----- -0.089 0.062 0.241 RESID 48 (I): 1.607 -0.378 ----- 2.341 -0.441 0.539 RESID 49 (L): 0.222 -0.064 ----- 0.463 -0.165 1.082 RESID 50 (G): -2.101 ----- ----- -0.360 ----- -0.309 RESID 51 (K): 0.933 -0.083 ----- 0.231 1.304 -0.407 RESID 52 (T): -0.170 -0.281 ----- 0.580 -0.571 0.427 RESID 53 (N): -1.676 -0.142 ----- 0.845 -0.075 -0.125 RESID 54 (K): -2.253 -0.098 ----- -0.350 -0.042 0.407 RESID 55 (Q): -1.391 -0.068 ----- -0.331 1.006 -0.063 RESID 56 (L): -2.246 0.107 ----- -0.325 0.336 -1.060 RESID 57 (T): -0.701 -0.216 ----- -0.360 -0.150 0.441 RESID 58 (R): 0.600 -0.161 ----- -0.216 -0.799 -0.056 RESID 59 (S): -0.663 -0.087 ----- -0.142 -0.533 -0.309 RESID 60 (D): 2.451 -0.504 ----- 0.199 1.744 -0.098 RESID 61 (R): -2.958 -0.434 ----- -0.066 -1.021 0.032 RESID 62 (E): -1.798 -0.176 ----- -0.409 0.525 -0.710 RESID 63 (V): 0.240 -0.384 ----- -1.019 -1.561 -0.244 RESID 64 (L): -0.137 -0.363 ----- -0.412 0.739 -0.014 RESID 65 (D): 0.640 -0.024 ----- -0.695 -1.269 -0.298 RESID 66 (N): 1.761 -0.110 ----- 0.097 -0.943 -0.294 RESID 67 (W): -0.063 -0.073 ----- -3.632 -1.463 -0.046 RESID 68 (R): 2.827 0.663 ----- 0.100 -0.734 -0.176 RESID 69 (E): 0.454 0.049 ----- 0.315 0.552 0.863 RESID 70 (L): 2.843 -0.158 ----- -0.042 0.966 0.015 RESID 71 (E): -1.558 -0.501 ----- -0.049 0.064 0.342 RESID 72 (M): 3.790 -0.459 ----- 0.370 -1.134 0.320 RESID 73 (K): 0.962 -0.213 ----- 1.090 -0.167 0.363 RESID 74 (A): 0.845 -0.309 ----- 0.941 -0.508 0.032 RESID 75 (R): -5.247 -0.135 ----- -0.100 -0.940 -0.410 RESID 76 (K): -2.074 -0.217 ----- -0.080 -3.040 -0.180 RESID 77 (R): -1.792 -0.438 ----- 0.352 0.996 -0.583 RESID 78 (L): ----- 0.022 ----- ----- ----- ----- RESID 80 (T): -4.262 0.199 ----- -3.544 -1.527 -1.415 RESID 81 (T): 0.198 0.535 ----- -1.127 -1.034 -0.434 RESID 82 (L): 1.838 -0.708 ----- -1.572 -1.126 0.743 RESID 83 (F): -4.009 0.082 ----- -0.139 1.343 -1.125 RESID 84 (F): 0.816 -0.254 ----- -1.411 1.292 1.662 RESID 85 (I): -1.484 -0.113 ----- -0.250 0.402 0.766 RESID 86 (E): -0.796 -0.361 ----- 0.375 -0.550 1.115 RESID 87 (T): -4.289 -0.472 ----- -1.071 -0.530 -0.699 RESID 88 (D): -0.455 -0.333 ----- 1.340 -1.067 -0.660 RESID 89 (I): -5.881 -0.333 ----- -2.762 -1.757 -0.653 RESID 90 (R): -3.319 -0.522 ----- 0.688 0.341 -0.818 RESID 92 (M): -3.064 -0.228 ----- -0.466 -0.166 -0.174 RESID 93 (L): -1.610 0.341 ----- -3.753 0.609 -0.434 RESID 94 (Q): 5.608 -0.267 ----- 0.956 -2.659 0.513 RESID 95 (D): -2.486 -0.439 ----- 1.631 -0.816 -0.086 RESID 96 (R): -1.123 -0.285 ----- 1.283 -0.377 0.922 RESID 97 (L): -3.256 0.291 ----- -1.403 1.805 0.136 RESID 98 (R): 7.231 -0.237 ----- 6.630 0.219 -0.125 RESID 100 (S): -5.368 -0.084 ----- 1.078 -0.843 -0.967 RESID 101 (F): 0.507 -0.344 ----- 1.000 -0.018 -0.557 RESID 102 (A): -0.847 -0.234 ----- -0.081 -0.048 -0.294 RESID 103 (K): -0.570 -0.277 ----- -0.534 -1.051 -0.919 RESID 104 (A): -1.849 -0.630 ----- 0.719 -1.198 0.205 RESID 105 (I): -4.461 -0.461 ----- -1.128 -2.224 -1.532 RESID 106 (P): ----- -0.458 ----- 0.078 -0.047 ----- RESID 107 (C): 0.528 -0.537 ----- 0.816 0.595 -1.492 RESID 108 (L): ----- -0.572 ----- ----- ----- ----- RESID 109 (R): 3.171 0.052 ----- 0.216 0.496 0.640 RESID 110 (H): -1.071 -0.298 ----- 1.340 0.918 -0.409 RESID 111 (I): -5.881 -0.084 ----- -0.582 -1.487 -0.613 RESID 112 (R): -3.470 -0.129 ----- 0.227 -0.556 -0.523 RESID 113 (R): -2.797 -0.258 ----- -0.924 0.141 0.372 RESID 114 (I): 1.158 -0.127 ----- -2.795 0.873 -0.550 RESID 115 (R): 3.986 -0.361 ----- -0.368 -1.893 0.577 RESID 116 (E): 0.281 0.510 ----- -1.510 3.264 0.001 RESID 117 (E): -0.365 -0.041 ----- 0.127 1.543 0.858 RESID 118 (R): -1.031 0.319 ----- 0.083 1.202 0.264 RESID 119 (C): -1.154 -0.002 ----- -1.278 1.182 0.667 RESID 120 (G): 3.911 ----- ----- -0.897 ----- 0.730 RESID 122 (L): 4.224 -0.132 ----- 0.140 0.001 -0.013 RESID 123 (T): 5.066 -0.293 ----- -0.073 -1.767 -0.236 RESID 124 (F): 1.743 -1.064 ----- 1.589 0.549 0.232 RESID 125 (Y): 2.511 0.608 ----- -0.759 -0.325 0.512 RESID 126 (Y): -2.575 -0.191 ----- 0.862 -1.803 0.833 RESID 127 (P): ----- 0.087 ----- -0.018 ----- ----- RESID 128 (G): -5.298 ----- ----- -1.226 ----- -0.304 RESID 129 (S): -5.087 -0.299 ----- -0.173 -2.236 -0.503 DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 115 Average Difference: 0.021 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 124 Average Difference: 0.170 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 118 Average Difference: 0.003 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 112 Average Difference: 0.235 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 115 Average Difference: 0.004 +/- 0.603 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 121.164 -0.401 RESID 3 (D): HA 4.487 4.487 4.904 -0.417 RESID 3 (D): CA 54.131 54.131 53.769 0.362 RESID 3 (D): CB 40.887 40.887 41.980 -1.093 RESID 3 (D): H 8.327 8.327 8.628 -0.301 RESID 4 (I): N 121.147 121.147 117.679 3.468 RESID 4 (I): HA 4.045 4.045 4.398 -0.353 RESID 4 (I): CA 60.723 60.723 59.416 1.307 RESID 4 (I): CB 38.460 38.460 40.156 -1.696 RESID 4 (I): H 7.971 7.971 8.041 -0.070 RESID 5 (R): N 123.685 123.685 121.969 1.716 RESID 5 (R): HA 4.471 4.471 4.175 0.296 RESID 5 (R): CA 54.419 54.419 57.481 -3.062 RESID 5 (R): CB 30.142 30.142 30.305 -0.163 RESID 5 (R): H 8.067 8.067 8.524 -0.457 RESID 6 (I): N 124.881 124.881 121.714 3.167 RESID 6 (I): HA 3.783 3.783 4.117 -0.334 RESID 6 (I): CA 63.441 63.441 62.278 1.163 RESID 6 (I): CB 38.184 38.184 38.781 -0.597 RESID 6 (I): H 9.083 9.083 8.888 0.195 RESID 7 (V): N 120.527 120.527 112.793 7.734 RESID 7 (V): HA 4.091 4.091 4.545 -0.454 RESID 7 (V): CA 58.665 58.665 58.366 0.299 RESID 7 (V): CB 31.692 31.692 33.899 -2.207 RESID 7 (V): H 9.067 9.067 7.517 1.550 RESID 9 (Q): N 120.479 120.479 118.890 1.589 RESID 9 (Q): HA 3.860 3.860 4.214 -0.354 RESID 9 (Q): CA 55.899 55.899 56.017 -0.118 RESID 9 (Q): CB 29.822 29.822 29.213 0.609 RESID 9 (Q): H 8.305 8.305 8.415 -0.110 RESID 10 (I): N 125.746 125.746 117.517 8.229 RESID 10 (I): HA 4.050 4.050 4.533 -0.483 RESID 10 (I): CA 60.287 60.287 59.920 0.367 RESID 10 (I): CB 37.150 37.150 39.323 -2.173 RESID 10 (I): H 10.040 10.040 8.298 1.742 RESID 11 (T): HA 4.459 4.459 4.453 0.006 RESID 11 (T): CA 60.124 60.124 60.068 0.056 RESID 11 (T): CB 71.036 71.036 69.739 1.297 RESID 12 (D): N 121.634 121.634 120.274 1.360 RESID 12 (D): HA 4.233 4.233 4.476 -0.243 RESID 12 (D): CA 57.791 57.791 57.532 0.259 RESID 12 (D): CB 40.845 40.845 40.760 0.085 RESID 12 (D): H 8.892 8.892 8.765 0.127 RESID 13 (E): N 117.207 117.207 116.910 0.297 RESID 13 (E): HA 3.849 3.849 4.194 -0.345 RESID 13 (E): CA 59.683 59.683 58.197 1.486 RESID 13 (E): CB 29.155 29.155 29.656 -0.501 RESID 13 (E): H 8.421 8.421 8.525 -0.104 RESID 14 (E): N 118.579 118.579 117.698 0.881 RESID 14 (E): HA 3.977 3.977 4.399 -0.422 RESID 14 (E): CA 58.493 58.493 56.895 1.598 RESID 14 (E): CB 31.415 31.415 30.328 1.087 RESID 14 (E): H 7.647 7.647 7.792 -0.145 RESID 15 (F): N 122.867 122.867 121.835 1.032 RESID 15 (F): HA 3.845 3.845 4.300 -0.455 RESID 15 (F): CA 61.006 61.006 61.191 -0.185 RESID 15 (F): CB 39.857 39.857 39.376 0.481 RESID 15 (F): H 8.823 8.823 8.993 -0.170 RESID 16 (K): N 115.192 115.192 116.274 -1.082 RESID 16 (K): HA 3.963 3.963 4.050 -0.087 RESID 16 (K): CA 58.086 58.086 57.898 0.188 RESID 16 (K): CB 32.608 32.608 31.246 1.362 RESID 16 (K): H 7.742 7.742 7.635 0.107 RESID 17 (T): N 108.709 108.709 114.073 -5.364 RESID 17 (T): HA 4.269 4.269 4.234 0.035 RESID 17 (T): CA 61.767 61.767 63.961 -2.194 RESID 17 (T): CB 69.956 69.956 69.505 0.451 RESID 17 (T): H 7.518 7.518 7.801 -0.283 RESID 18 (I): N 124.707 124.707 122.370 2.337 RESID 18 (I): HA 3.612 3.612 4.380 -0.768 RESID 18 (I): CA 59.401 59.401 57.941 1.460 RESID 18 (I): CB 38.283 38.283 39.027 -0.744 RESID 18 (I): H 7.063 7.063 7.106 -0.043 RESID 20 (K): N 124.646 124.646 121.535 3.111 RESID 20 (K): HA 3.709 3.709 3.940 -0.231 RESID 20 (K): CA 59.180 59.180 58.982 0.198 RESID 20 (K): CB 31.439 31.439 31.524 -0.085 RESID 20 (K): H 8.639 8.639 8.853 -0.214 RESID 21 (Y): N 115.093 115.093 118.179 -3.086 RESID 21 (Y): HA 4.314 4.314 4.266 0.048 RESID 21 (Y): CA 58.914 58.914 60.285 -1.371 RESID 21 (Y): CB 36.177 36.177 37.747 -1.570 RESID 21 (Y): H 7.897 7.897 8.220 -0.323 RESID 22 (Q): N 119.745 119.745 116.812 2.933 RESID 22 (Q): HA 3.926 3.926 4.293 -0.367 RESID 22 (Q): CA 56.606 56.606 56.628 -0.022 RESID 22 (Q): CB 29.465 29.465 29.671 -0.206 RESID 22 (Q): H 6.759 6.759 7.969 -1.210 RESID 23 (L): N 118.619 118.619 118.022 0.597 RESID 23 (L): HA 3.852 3.852 4.040 -0.188 RESID 23 (L): CA 56.569 56.569 56.814 -0.245 RESID 23 (L): CB 43.590 43.590 42.263 1.327 RESID 23 (L): H 7.115 7.115 7.635 -0.520 RESID 24 (G): N 103.606 103.606 108.042 -4.436 RESID 24 (G): CA 46.923 46.923 46.692 0.231 RESID 24 (G): H 7.541 7.541 8.201 -0.660 RESID 25 (R): N 126.033 126.033 122.815 3.218 RESID 25 (R): HA 4.280 4.280 4.593 -0.313 RESID 25 (R): CA 55.373 55.373 55.456 -0.083 RESID 25 (R): CB 29.946 29.946 30.830 -0.884 RESID 25 (R): H 8.850 8.850 8.225 0.625 RESID 26 (L): N 121.287 121.287 122.651 -1.364 RESID 26 (L): HA 4.258 4.258 4.749 -0.491 RESID 26 (L): CA 56.596 56.596 54.370 2.226 RESID 26 (L): CB 42.745 42.745 44.457 -1.712 RESID 26 (L): H 8.017 8.017 7.487 0.530 RESID 27 (T): N 110.943 110.943 109.076 1.867 RESID 27 (T): HA 4.626 4.626 4.450 0.176 RESID 27 (T): CA 58.272 58.272 59.992 -1.720 RESID 27 (T): H 7.129 7.129 7.862 -0.733 RESID 28 (L): N 124.601 124.601 122.647 1.954 RESID 28 (L): HA 3.227 3.227 3.334 -0.107 RESID 28 (L): CA 57.834 57.834 59.000 -1.166 RESID 28 (L): CB 39.912 39.912 41.733 -1.821 RESID 28 (L): H 8.404 8.404 8.255 0.149 RESID 29 (E): N 117.021 117.021 118.776 -1.755 RESID 29 (E): HA 3.886 3.886 3.946 -0.060 RESID 29 (E): CA 59.967 59.967 59.588 0.379 RESID 29 (E): CB 28.813 28.813 29.175 -0.362 RESID 29 (E): H 8.361 8.361 8.616 -0.255 RESID 30 (M): N 119.159 119.159 118.096 1.063 RESID 30 (M): HA 3.999 3.999 4.320 -0.321 RESID 30 (M): CA 58.946 58.946 58.906 0.040 RESID 30 (M): CB 31.941 31.941 32.738 -0.797 RESID 30 (M): H 7.541 7.541 7.330 0.211 RESID 31 (M): N 117.316 117.316 117.927 -0.611 RESID 31 (M): HA 3.833 3.833 4.056 -0.223 RESID 31 (M): CA 58.966 58.966 59.089 -0.123 RESID 31 (M): CB 32.253 32.253 32.357 -0.104 RESID 31 (M): H 8.310 8.310 8.164 0.146 RESID 32 (N): N 116.639 116.639 119.360 -2.721 RESID 32 (N): HA 4.958 4.958 4.406 0.552 RESID 32 (N): CA 54.275 54.275 56.829 -2.554 RESID 32 (N): CB 36.915 36.915 38.452 -1.537 RESID 32 (N): H 8.728 8.728 8.596 0.132 RESID 33 (E): N 125.338 125.338 119.051 6.287 RESID 33 (E): HA 4.186 4.186 4.142 0.044 RESID 33 (E): CA 59.511 59.511 58.656 0.855 RESID 33 (E): CB 29.228 29.228 29.474 -0.246 RESID 33 (E): H 7.918 7.918 7.940 -0.022 RESID 34 (I): N 119.962 119.962 121.265 -1.303 RESID 34 (I): HA 3.471 3.471 3.607 -0.136 RESID 34 (I): CA 65.794 65.794 64.976 0.818 RESID 34 (I): CB 37.922 37.922 37.895 0.027 RESID 34 (I): H 7.576 7.576 7.450 0.126 RESID 35 (V): N 119.021 119.021 118.743 0.278 RESID 35 (V): HA 3.575 3.575 3.854 -0.279 RESID 35 (V): CA 66.145 66.145 65.675 0.470 RESID 35 (V): CB 31.499 31.499 31.251 0.248 RESID 35 (V): H 8.657 8.657 8.501 0.156 RESID 36 (S): N 114.977 114.977 115.634 -0.657 RESID 36 (S): HA 4.171 4.171 4.512 -0.341 RESID 36 (S): CA 61.604 61.604 61.036 0.568 RESID 36 (S): CB 62.415 62.415 63.231 -0.816 RESID 36 (S): H 8.175 8.175 7.769 0.406 RESID 37 (K): N 119.000 119.000 122.072 -3.072 RESID 37 (K): HA 4.177 4.177 4.111 0.066 RESID 37 (K): CA 57.155 57.155 58.345 -1.190 RESID 37 (K): CB 30.380 30.380 32.297 -1.917 RESID 37 (K): H 7.283 7.283 7.873 -0.590 RESID 38 (M): N 119.061 119.061 116.567 2.494 RESID 38 (M): HA 3.430 3.430 3.794 -0.364 RESID 38 (M): CA 59.676 59.676 59.696 -0.020 RESID 38 (M): CB 31.961 31.961 32.106 -0.145 RESID 38 (M): H 7.740 7.740 8.015 -0.275 RESID 39 (D): N 118.445 118.445 119.118 -0.673 RESID 39 (D): HA 4.090 4.090 4.417 -0.327 RESID 39 (D): CA 58.773 58.773 57.264 1.509 RESID 39 (D): CB 43.142 43.142 40.492 2.650 RESID 39 (D): H 8.603 8.603 8.044 0.559 RESID 40 (D): N 117.427 117.427 120.798 -3.371 RESID 40 (D): HA 4.189 4.189 4.367 -0.178 RESID 40 (D): CA 57.327 57.327 56.896 0.431 RESID 40 (D): CB 41.041 41.041 40.792 0.249 RESID 40 (D): H 8.397 8.397 7.615 0.782 RESID 41 (F): N 119.507 119.507 120.065 -0.558 RESID 41 (F): HA 3.971 3.971 4.269 -0.298 RESID 41 (F): CA 62.162 62.162 60.574 1.588 RESID 41 (F): CB 39.498 39.498 39.132 0.367 RESID 41 (F): H 8.248 8.248 7.882 0.366 RESID 42 (L): N 118.072 118.072 119.934 -1.862 RESID 42 (L): HA 3.725 3.725 4.102 -0.377 RESID 42 (L): CA 57.168 57.168 57.691 -0.523 RESID 42 (L): CB 41.649 41.649 41.302 0.347 RESID 42 (L): H 8.203 8.203 8.212 -0.009 RESID 43 (M): N 121.878 121.878 119.255 2.623 RESID 43 (M): HA 4.063 4.063 4.317 -0.254 RESID 43 (M): CA 57.664 57.664 57.376 0.289 RESID 43 (M): CB 30.833 30.833 32.233 -1.400 RESID 43 (M): H 9.073 9.073 8.286 0.787 RESID 44 (K): N 122.276 122.276 119.017 3.259 RESID 44 (K): HA 3.865 3.865 4.091 -0.226 RESID 44 (K): CA 59.484 59.484 59.462 0.022 RESID 44 (K): CB 31.525 31.525 32.200 -0.675 RESID 44 (K): H 7.678 7.678 7.902 -0.224 RESID 46 (S): N 113.504 113.504 113.533 -0.029 RESID 46 (S): HA 3.744 3.744 4.114 -0.370 RESID 46 (S): CA 61.358 61.358 61.404 -0.046 RESID 46 (S): CB 62.674 62.674 63.111 -0.437 RESID 46 (S): H 8.467 8.467 8.137 0.330 RESID 47 (K): N 120.235 120.235 121.398 -1.163 RESID 47 (K): HA 3.955 3.955 4.258 -0.303 RESID 47 (K): CA 58.814 58.814 58.172 0.642 RESID 47 (K): CB 32.013 32.013 32.047 -0.034 RESID 47 (K): H 7.659 7.659 7.540 0.119 RESID 48 (I): N 120.699 120.699 118.747 1.952 RESID 48 (I): HA 3.465 3.465 3.953 -0.488 RESID 48 (I): CA 66.092 66.092 63.874 2.218 RESID 48 (I): CB 37.947 37.947 38.542 -0.595 RESID 48 (I): H 7.803 7.803 7.416 0.387 RESID 49 (L): N 118.686 118.686 118.302 0.384 RESID 49 (L): HA 4.065 4.065 4.141 -0.076 RESID 49 (L): CA 57.114 57.114 56.733 0.381 RESID 49 (L): CB 41.593 41.593 41.690 -0.097 RESID 49 (L): H 8.671 8.671 7.751 0.920 RESID 50 (G): N 103.264 103.264 105.674 -2.410 RESID 50 (G): CA 44.546 44.546 44.858 -0.312 RESID 50 (G): H 7.422 7.422 7.797 -0.375 RESID 51 (K): N 121.616 121.616 121.042 0.574 RESID 51 (K): HA 4.270 4.270 4.183 0.087 RESID 51 (K): CA 57.328 57.328 56.757 0.571 RESID 51 (K): CB 34.176 34.176 32.718 1.458 RESID 51 (K): H 7.227 7.227 7.771 -0.544 RESID 52 (T): N 112.472 112.472 113.060 -0.588 RESID 52 (T): HA 4.363 4.363 4.486 -0.123 RESID 52 (T): CA 60.280 60.280 60.610 -0.330 RESID 52 (T): CB 69.989 69.989 71.245 -1.256 RESID 52 (T): H 8.298 8.298 7.994 0.304 RESID 53 (N): N 118.660 118.660 121.613 -2.953 RESID 53 (N): HA 4.263 4.263 4.445 -0.182 RESID 53 (N): CA 56.566 56.566 55.837 0.729 RESID 53 (N): CB 38.190 38.190 38.003 0.187 RESID 53 (N): H 8.739 8.739 8.843 -0.104 RESID 54 (K): N 116.241 116.241 116.718 -0.477 RESID 54 (K): HA 4.084 4.084 4.128 -0.044 RESID 54 (K): CA 57.551 57.551 57.683 -0.132 RESID 54 (K): CB 32.378 32.378 32.352 0.026 RESID 54 (K): H 7.949 7.949 7.975 -0.026 RESID 55 (Q): N 116.389 116.389 116.980 -0.591 RESID 55 (Q): HA 4.183 4.183 4.274 -0.091 RESID 55 (Q): CA 55.621 55.621 56.063 -0.442 RESID 55 (Q): CB 30.523 30.523 30.082 0.441 RESID 55 (Q): H 7.492 7.492 7.647 -0.155 RESID 56 (L): N 120.014 120.014 121.427 -1.413 RESID 56 (L): HA 4.447 4.447 4.239 0.208 RESID 56 (L): CA 55.325 55.325 55.820 -0.495 RESID 56 (L): CB 43.024 43.024 42.364 0.660 RESID 56 (L): H 7.137 7.137 8.039 -0.902 RESID 57 (T): N 115.673 115.673 119.488 -3.815 RESID 57 (T): HA 4.491 4.491 4.652 -0.161 RESID 57 (T): CA 59.638 59.638 60.314 -0.676 RESID 57 (T): CB 71.233 71.233 71.919 -0.686 RESID 57 (T): H 8.986 8.986 8.738 0.248 RESID 58 (R): N 121.180 121.180 122.013 -0.833 RESID 58 (R): HA 3.877 3.877 3.979 -0.102 RESID 58 (R): CA 59.817 59.817 60.398 -0.581 RESID 58 (R): CB 29.331 29.331 30.246 -0.915 RESID 58 (R): H 8.783 8.783 8.868 -0.085 RESID 59 (S): N 113.863 113.863 114.367 -0.504 RESID 59 (S): HA 4.116 4.116 4.092 0.024 RESID 59 (S): CA 60.988 60.988 61.457 -0.469 RESID 59 (S): CB 62.156 62.156 62.730 -0.574 RESID 59 (S): H 8.198 8.198 8.530 -0.332 RESID 60 (D): N 122.780 122.780 120.751 2.029 RESID 60 (D): HA 4.052 4.052 4.581 -0.529 RESID 60 (D): CA 56.538 56.538 56.510 0.028 RESID 60 (D): CB 41.978 41.978 40.496 1.482 RESID 60 (D): H 7.623 7.623 7.898 -0.275 RESID 61 (R): N 117.219 117.219 120.244 -3.025 RESID 61 (R): HA 3.719 3.719 4.129 -0.410 RESID 61 (R): CA 59.537 59.537 59.484 0.052 RESID 61 (R): CB 29.604 29.604 30.586 -0.982 RESID 61 (R): H 7.966 7.966 7.801 0.165 RESID 62 (E): N 118.341 118.341 120.194 -1.853 RESID 62 (E): HA 3.942 3.942 4.040 -0.098 RESID 62 (E): CA 59.036 59.036 59.400 -0.364 RESID 62 (E): CB 29.483 29.483 28.900 0.583 RESID 62 (E): H 7.556 7.556 8.520 -0.964 RESID 63 (V): N 116.650 116.650 116.843 -0.193 RESID 63 (V): HA 3.581 3.581 3.428 0.153 RESID 63 (V): CA 64.617 64.617 64.193 0.424 RESID 63 (V): CB 30.281 30.281 30.456 -0.175 RESID 63 (V): H 7.398 7.398 7.453 -0.055 RESID 64 (L): N 121.502 121.502 121.778 -0.276 RESID 64 (L): HA 3.708 3.708 4.242 -0.534 RESID 64 (L): CA 57.867 57.867 58.723 -0.856 RESID 64 (L): CB 41.936 41.936 41.246 0.690 RESID 64 (L): H 7.889 7.889 7.708 0.181 RESID 65 (D): N 119.200 119.200 118.416 0.784 RESID 65 (D): HA 4.392 4.392 4.363 0.029 RESID 65 (D): CA 57.262 57.262 57.764 -0.501 RESID 65 (D): CB 39.725 39.725 40.810 -1.085 RESID 65 (D): H 7.846 7.846 8.000 -0.154 RESID 66 (N): N 120.252 120.252 119.526 0.726 RESID 66 (N): HA 4.503 4.503 4.544 -0.041 RESID 66 (N): CA 56.090 56.090 55.564 0.526 RESID 66 (N): CB 38.019 38.019 38.420 -0.401 RESID 66 (N): H 7.480 7.480 7.554 -0.074 RESID 67 (W): N 122.830 122.830 120.590 2.240 RESID 67 (W): HA 4.499 4.499 4.517 -0.018 RESID 67 (W): CA 58.287 58.287 60.731 -2.444 RESID 67 (W): CB 28.064 28.064 28.848 -0.784 RESID 67 (W): H 8.730 8.730 8.461 0.269 RESID 68 (R): N 120.279 120.279 117.133 3.146 RESID 68 (R): HA 4.843 4.843 4.525 0.318 RESID 68 (R): CA 58.177 58.177 59.647 -1.470 RESID 68 (R): CB 28.306 28.306 29.939 -1.633 RESID 68 (R): H 7.976 7.976 8.120 -0.144 RESID 69 (E): N 121.656 121.656 121.194 0.462 RESID 69 (E): HA 4.282 4.282 4.216 0.066 RESID 69 (E): CA 59.305 59.305 59.089 0.216 RESID 69 (E): CB 29.982 29.982 29.272 0.710 RESID 69 (E): H 8.676 8.676 7.881 0.795 RESID 70 (L): N 120.066 120.066 117.064 3.002 RESID 70 (L): HA 4.135 4.135 4.315 -0.180 RESID 70 (L): CA 58.001 58.001 58.029 -0.028 RESID 70 (L): CB 42.370 42.370 41.483 0.887 RESID 70 (L): H 7.963 7.963 7.981 -0.018 RESID 71 (E): N 118.326 118.326 119.833 -1.507 RESID 71 (E): HA 3.565 3.565 4.391 -0.826 RESID 71 (E): CA 59.318 59.318 59.226 0.092 RESID 71 (E): CB 30.170 30.170 30.186 -0.017 RESID 71 (E): H 8.278 8.278 8.218 0.060 RESID 72 (M): N 117.881 117.881 115.561 2.320 RESID 72 (M): HA 4.163 4.163 4.594 -0.431 RESID 72 (M): CA 57.906 57.906 57.685 0.221 RESID 72 (M): CB 32.006 32.006 33.578 -1.571 RESID 72 (M): H 7.966 7.966 7.839 0.127 RESID 73 (K): N 119.844 119.844 118.185 1.659 RESID 73 (K): HA 4.057 4.057 4.298 -0.241 RESID 73 (K): CA 58.117 58.117 57.594 0.523 RESID 73 (K): CB 32.393 32.393 32.132 0.261 RESID 73 (K): H 7.959 7.959 7.863 0.096 RESID 74 (A): N 120.588 120.588 120.999 -0.411 RESID 74 (A): HA 4.017 4.017 4.292 -0.275 RESID 74 (A): CA 53.110 53.110 52.326 0.784 RESID 74 (A): CB 18.496 18.496 19.071 -0.575 RESID 74 (A): H 7.504 7.504 7.438 0.066 RESID 75 (R): N 111.895 111.895 116.879 -4.984 RESID 75 (R): HA 3.805 3.805 4.006 -0.201 RESID 75 (R): CA 57.373 57.373 56.996 0.377 RESID 75 (R): CB 27.396 27.396 27.614 -0.218 RESID 75 (R): H 7.550 7.550 7.684 -0.134 RESID 76 (K): N 114.585 114.585 118.734 -4.149 RESID 76 (K): HA 4.114 4.114 4.312 -0.198 RESID 76 (K): CA 55.502 55.502 56.536 -1.034 RESID 76 (K): CB 32.276 32.276 34.806 -2.530 RESID 76 (K): H 7.810 7.810 8.133 -0.323 RESID 77 (R): N 119.199 119.199 125.142 -5.943 RESID 77 (R): HA 4.048 4.048 4.237 -0.189 RESID 77 (R): CA 55.690 55.690 55.596 0.094 RESID 77 (R): CB 30.476 30.476 29.545 0.931 RESID 77 (R): H 7.916 7.916 8.484 -0.568 RESID 78 (L): HA 4.163 4.163 4.166 -0.003 RESID 80 (T): N 110.230 110.230 114.554 -4.324 RESID 80 (T): HA 4.526 4.526 4.181 0.345 RESID 80 (T): CA 58.081 58.081 61.633 -3.552 RESID 80 (T): CB 67.980 67.980 68.844 -0.864 RESID 80 (T): H 6.530 6.530 7.668 -1.138 RESID 81 (T): N 114.552 114.552 113.846 0.706 RESID 81 (T): HA 4.260 4.260 3.808 0.452 RESID 81 (T): CA 61.767 61.767 62.531 -0.764 RESID 81 (T): CB 68.383 68.383 69.673 -1.290 RESID 81 (T): H 7.674 7.674 8.047 -0.373 RESID 82 (L): N 127.155 127.155 124.899 2.256 RESID 82 (L): HA 3.992 3.992 4.177 -0.185 RESID 82 (L): CA 52.714 52.714 53.926 -1.212 RESID 82 (L): CB 39.378 39.378 40.581 -1.203 RESID 82 (L): H 8.465 8.465 7.518 0.947 RESID 83 (F): N 113.552 113.552 118.283 -4.731 RESID 83 (F): HA 5.922 5.922 5.552 0.370 RESID 83 (F): CA 53.664 53.664 53.855 -0.191 RESID 83 (F): CB 43.049 43.049 41.934 1.115 RESID 83 (F): H 6.370 6.370 7.027 -0.657 RESID 84 (F): N 116.628 116.628 113.926 2.702 RESID 84 (F): HA 5.275 5.275 5.050 0.225 RESID 84 (F): CA 55.351 55.351 56.218 -0.867 RESID 84 (F): CB 42.823 42.823 41.034 1.789 RESID 84 (F): H 9.579 9.579 7.750 1.829 RESID 85 (I): N 113.827 113.827 114.736 -0.909 RESID 85 (I): HA 5.142 5.142 5.214 -0.072 RESID 85 (I): CA 59.286 59.286 59.121 0.165 RESID 85 (I): CB 41.287 41.287 41.290 -0.003 RESID 85 (I): H 9.410 9.410 8.401 1.009 RESID 86 (E): N 124.724 124.724 124.846 -0.122 RESID 86 (E): HA 3.625 3.625 3.914 -0.289 RESID 86 (E): CA 60.716 60.716 60.533 0.183 RESID 86 (E): CB 29.010 29.010 29.564 -0.554 RESID 86 (E): H 9.957 9.957 8.721 1.236 RESID 87 (T): N 106.336 106.336 110.971 -4.635 RESID 87 (T): HA 3.695 3.695 4.191 -0.496 RESID 87 (T): CA 63.680 63.680 64.622 -0.942 RESID 87 (T): CB 67.530 67.530 68.139 -0.610 RESID 87 (T): H 7.659 7.659 8.051 -0.392 RESID 88 (D): N 119.814 119.814 119.826 -0.012 RESID 88 (D): HA 4.214 4.214 4.874 -0.660 RESID 88 (D): CA 56.498 56.498 55.148 1.350 RESID 88 (D): CB 41.081 41.081 41.839 -0.758 RESID 88 (D): H 7.605 7.605 8.312 -0.707 RESID 89 (I): N 113.246 113.246 118.451 -5.205 RESID 89 (I): HA 3.814 3.814 4.345 -0.531 RESID 89 (I): CA 58.507 58.507 61.432 -2.925 RESID 89 (I): CB 36.800 36.800 39.274 -2.474 RESID 89 (I): H 6.538 6.538 7.379 -0.841 RESID 90 (R): N 119.499 119.499 123.708 -4.209 RESID 90 (R): HA 3.616 3.616 4.238 -0.622 RESID 90 (R): CA 62.065 62.065 61.410 0.655 RESID 90 (R): CB 28.893 28.893 28.613 0.280 RESID 90 (R): H 7.721 7.721 8.678 -0.957 RESID 92 (M): N 113.492 113.492 114.731 -1.239 RESID 92 (M): HA 4.175 4.175 4.462 -0.287 RESID 92 (M): CA 55.799 55.799 56.254 -0.455 RESID 92 (M): CB 33.950 33.950 34.803 -0.853 RESID 92 (M): H 7.549 7.549 7.937 -0.388 RESID 93 (L): N 117.943 117.943 119.218 -1.275 RESID 93 (L): HA 4.434 4.434 4.103 0.331 RESID 93 (L): CA 52.855 52.855 56.393 -3.538 RESID 93 (L): CB 42.859 42.859 42.373 0.486 RESID 93 (L): H 7.297 7.297 7.506 -0.209 RESID 94 (Q): N 121.536 121.536 116.465 5.071 RESID 94 (Q): HA 4.168 4.168 4.434 -0.266 RESID 94 (Q): CA 56.091 56.091 55.004 1.087 RESID 94 (Q): CB 29.163 29.163 32.111 -2.948 RESID 94 (Q): H 8.675 8.675 8.131 0.544 RESID 95 (D): N 123.380 123.380 123.444 -0.064 RESID 95 (D): HA 3.884 3.884 4.390 -0.506 RESID 95 (D): CA 58.493 58.493 56.282 2.211 RESID 95 (D): CB 40.180 40.180 40.932 -0.752 RESID 95 (D): H 8.804 8.804 8.783 0.021 RESID 96 (R): N 115.337 115.337 116.497 -1.160 RESID 96 (R): HA 4.089 4.089 4.433 -0.344 RESID 96 (R): CA 57.807 57.807 56.049 1.758 RESID 96 (R): CB 29.431 29.431 30.076 -0.645 RESID 96 (R): H 8.652 8.652 7.842 0.810 RESID 97 (L): N 118.485 118.485 119.777 -1.292 RESID 97 (L): HA 4.390 4.390 4.090 0.300 RESID 97 (L): CA 54.411 54.411 55.961 -1.550 RESID 97 (L): CB 44.094 44.094 42.215 1.879 RESID 97 (L): H 7.776 7.776 7.175 0.602 RESID 98 (R): N 119.863 119.863 112.653 7.210 RESID 98 (R): HA 3.909 3.909 4.144 -0.235 RESID 98 (R): CA 62.291 62.291 55.697 6.594 RESID 98 (R): CB 27.825 27.825 27.602 0.223 RESID 98 (R): H 7.553 7.553 7.665 -0.112 RESID 100 (S): N 111.387 111.387 116.246 -4.859 RESID 100 (S): HA 4.360 4.360 4.466 -0.106 RESID 100 (S): CA 59.923 59.923 59.336 0.587 RESID 100 (S): CB 63.304 63.304 63.688 -0.384 RESID 100 (S): H 7.616 7.616 8.501 -0.885 RESID 101 (F): N 123.367 123.367 123.340 0.027 RESID 101 (F): HA 3.706 3.706 4.066 -0.360 RESID 101 (F): CA 62.716 62.716 61.329 1.387 RESID 101 (F): CB 38.645 38.645 38.744 -0.099 RESID 101 (F): H 7.722 7.722 8.286 -0.564 RESID 102 (A): N 117.466 117.466 118.332 -0.866 RESID 102 (A): HA 3.876 3.876 4.112 -0.236 RESID 102 (A): CA 54.538 54.538 54.614 -0.076 RESID 102 (A): CB 18.130 18.130 18.210 -0.080 RESID 102 (A): H 8.525 8.525 8.809 -0.284 RESID 103 (K): N 115.077 115.077 116.588 -1.511 RESID 103 (K): HA 4.065 4.065 4.448 -0.383 RESID 103 (K): CA 56.736 56.736 56.979 -0.243 RESID 103 (K): CB 32.047 32.047 33.150 -1.103 RESID 103 (K): H 7.000 7.000 7.941 -0.941 RESID 104 (A): N 119.948 119.948 121.163 -1.215 RESID 104 (A): HA 3.808 3.808 4.371 -0.563 RESID 104 (A): CA 53.999 53.999 53.557 0.442 RESID 104 (A): CB 17.915 17.915 19.209 -1.294 RESID 104 (A): H 7.955 7.955 7.685 0.270 RESID 105 (I): N 116.011 116.011 120.535 -4.524 RESID 105 (I): HA 3.449 3.449 4.058 -0.609 RESID 105 (I): CA 64.199 64.199 64.331 -0.132 RESID 105 (I): CB 32.997 32.997 35.297 -2.300 RESID 105 (I): H 7.030 7.030 8.426 -1.396 RESID 106 (P): HA 4.033 4.033 4.395 -0.362 RESID 106 (P): CA 65.922 65.922 65.410 0.512 RESID 106 (P): CB 30.963 30.963 30.812 0.151 RESID 107 (C): N 115.533 115.533 115.882 -0.349 RESID 107 (C): HA 3.874 3.874 4.536 -0.662 RESID 107 (C): CA 61.937 61.937 60.560 1.377 RESID 107 (C): CB 26.904 26.904 29.020 -2.116 RESID 107 (C): H 6.558 6.558 7.905 -1.347 RESID 108 (L): HA 3.853 3.853 4.510 -0.657 RESID 109 (R): N 120.576 120.576 117.612 2.964 RESID 109 (R): HA 4.392 4.392 4.525 -0.133 RESID 109 (R): CA 58.461 58.461 57.978 0.483 RESID 109 (R): CB 30.267 30.267 29.641 0.626 RESID 109 (R): H 8.507 8.507 7.874 0.633 RESID 110 (H): N 122.218 122.218 121.947 0.271 RESID 110 (H): HA 4.086 4.086 4.355 -0.269 RESID 110 (H): CA 60.758 60.758 58.955 1.803 RESID 110 (H): CB 30.895 30.895 29.831 1.064 RESID 110 (H): H 7.998 7.998 8.059 -0.061 RESID 111 (I): N 105.612 105.612 111.106 -5.494 RESID 111 (I): HA 4.330 4.330 4.253 0.077 RESID 111 (I): CA 60.593 60.593 61.052 -0.459 RESID 111 (I): CB 36.950 36.950 38.508 -1.558 RESID 111 (I): H 6.904 6.904 7.496 -0.592 RESID 112 (R): N 114.782 114.782 117.973 -3.191 RESID 112 (R): HA 3.901 3.901 3.896 0.005 RESID 112 (R): CA 57.315 57.315 57.741 -0.426 RESID 112 (R): CB 26.240 26.240 27.977 -1.737 RESID 112 (R): H 7.660 7.660 8.168 -0.508 RESID 113 (R): N 114.996 114.996 118.778 -3.782 RESID 113 (R): HA 4.250 4.250 4.118 0.132 RESID 113 (R): CA 55.654 55.654 58.652 -2.998 RESID 113 (R): CB 33.122 33.122 30.798 2.324 RESID 113 (R): H 8.149 8.149 7.692 0.457 RESID 114 (I): N 112.019 112.019 108.904 3.115 RESID 114 (I): HA 4.874 4.874 4.973 -0.099 RESID 114 (I): CA 56.602 56.602 59.439 -2.837 RESID 114 (I): CB 42.400 42.400 41.538 0.862 RESID 114 (I): H 6.810 6.810 7.339 -0.529 RESID 115 (R): N 122.894 122.894 118.677 4.217 RESID 115 (R): HA 4.357 4.357 4.703 -0.346 RESID 115 (R): CA 54.112 54.112 54.358 -0.246 RESID 115 (R): CB 33.058 33.058 34.988 -1.930 RESID 115 (R): H 8.822 8.822 8.249 0.573 RESID 116 (E): N 118.962 118.962 118.786 0.176 RESID 116 (E): HA 5.315 5.315 4.593 0.722 RESID 116 (E): CA 53.102 53.102 54.642 -1.540 RESID 116 (E): CB 34.934 34.934 31.974 2.960 RESID 116 (E): H 8.329 8.329 8.260 0.069 RESID 117 (E): N 124.627 124.627 124.505 0.122 RESID 117 (E): HA 4.531 4.531 4.534 -0.003 RESID 117 (E): CA 55.112 55.112 55.043 0.069 RESID 117 (E): CB 33.333 33.333 31.568 1.765 RESID 117 (E): H 9.028 9.028 8.031 0.997 RESID 118 (R): N 127.916 127.916 127.248 0.668 RESID 118 (R): HA 4.612 4.612 4.223 0.389 RESID 118 (R): CA 55.793 55.793 56.079 -0.286 RESID 118 (R): CB 30.141 30.141 29.436 0.705 RESID 118 (R): H 8.952 8.952 8.640 0.312 RESID 119 (C): N 126.785 126.785 125.264 1.521 RESID 119 (C): HA 4.658 4.658 4.658 0.000 RESID 119 (C): CA 56.448 56.448 56.926 -0.478 RESID 119 (C): CB 28.192 28.192 26.274 1.918 RESID 119 (C): H 8.831 8.831 8.206 0.625 RESID 120 (G): N 117.456 117.456 115.000 2.456 RESID 120 (G): CA 44.512 44.512 45.456 -0.944 RESID 120 (G): H 8.873 8.873 8.165 0.708 RESID 122 (L): N 121.777 121.777 118.717 3.060 RESID 122 (L): HA 4.438 4.438 4.552 -0.114 RESID 122 (L): CA 53.609 53.609 53.583 0.026 RESID 122 (L): CB 44.979 44.979 44.811 0.168 RESID 122 (L): H 7.270 7.270 7.384 -0.114 RESID 123 (T): N 118.668 118.668 113.706 4.962 RESID 123 (T): HA 4.407 4.407 4.683 -0.276 RESID 123 (T): CA 61.769 61.769 61.941 -0.172 RESID 123 (T): CB 69.263 69.263 70.979 -1.716 RESID 123 (T): H 7.649 7.649 7.899 -0.250 RESID 124 (F): N 125.265 125.265 123.682 1.583 RESID 124 (F): HA 4.271 4.271 5.432 -1.161 RESID 124 (F): CA 56.587 56.587 55.017 1.570 RESID 124 (F): CB 42.028 42.028 41.485 0.543 RESID 124 (F): H 8.553 8.553 8.118 0.435 RESID 125 (Y): N 118.544 118.544 115.942 2.602 RESID 125 (Y): HA 5.286 5.286 4.636 0.650 RESID 125 (Y): CA 55.750 55.750 56.456 -0.706 RESID 125 (Y): CB 40.118 40.118 40.473 -0.355 RESID 125 (Y): H 8.616 8.616 7.978 0.638 RESID 126 (Y): N 115.848 115.848 117.999 -2.151 RESID 126 (Y): HA 5.260 5.260 5.356 -0.096 RESID 126 (Y): CA 53.928 53.928 52.979 0.949 RESID 126 (Y): CB 37.942 37.942 39.761 -1.819 RESID 126 (Y): H 8.357 8.357 7.453 0.904 RESID 127 (P): HA 4.622 4.622 4.511 0.111 RESID 127 (P): CA 62.929 62.929 62.828 0.101 RESID 128 (G): N 108.039 108.039 114.448 -6.409 RESID 128 (G): CA 44.707 44.707 45.671 -0.964 RESID 128 (G): H 7.730 7.730 8.078 -0.348 RESID 129 (S): N 114.228 114.228 118.633 -4.405 RESID 129 (S): HA 4.438 4.438 4.213 0.225 RESID 129 (S): CA 57.566 57.566 60.378 -2.812 RESID 129 (S): CB 63.772 63.772 63.722 0.049 RESID 129 (S): H 8.102 8.102 8.820 -0.718 N HA C CA CB H RESID 4 (I): 3.468 -0.353 ----- 1.307 -1.696 -0.070 RESID 5 (R): 1.716 0.296 ----- -3.062 -0.163 -0.457 RESID 6 (I): 3.167 -0.334 ----- 1.163 -0.597 0.195 RESID 7 (V): 7.734 -0.454 ----- 0.299 -2.207 1.550 RESID 9 (Q): 1.589 -0.354 ----- -0.118 0.609 -0.110 RESID 10 (I): 8.229 -0.483 ----- 0.367 -2.173 1.742 RESID 11 (T): ----- 0.006 ----- 0.056 1.297 ----- RESID 12 (D): 1.360 -0.243 ----- 0.259 0.085 0.127 RESID 13 (E): 0.297 -0.345 ----- 1.486 -0.501 -0.104 RESID 14 (E): 0.881 -0.422 ----- 1.598 1.087 -0.145 RESID 15 (F): 1.032 -0.455 ----- -0.185 0.481 -0.170 RESID 16 (K): -1.082 -0.087 ----- 0.188 1.362 0.107 RESID 17 (T): -5.364 0.035 ----- -2.194 0.451 -0.283 RESID 18 (I): 2.337 -0.768 ----- 1.460 -0.744 -0.043 RESID 20 (K): 3.111 -0.231 ----- 0.198 -0.085 -0.214 RESID 21 (Y): -3.086 0.048 ----- -1.371 -1.570 -0.323 RESID 22 (Q): 2.933 -0.367 ----- -0.022 -0.206 -1.210 RESID 23 (L): 0.597 -0.188 ----- -0.245 1.327 -0.520 RESID 24 (G): -4.436 ----- ----- 0.231 ----- -0.660 RESID 25 (R): 3.218 -0.313 ----- -0.083 -0.884 0.625 RESID 26 (L): -1.364 -0.491 ----- 2.226 -1.712 0.530 RESID 27 (T): 1.867 0.176 ----- -1.720 ----- -0.733 RESID 28 (L): 1.954 -0.107 ----- -1.166 -1.821 0.149 RESID 29 (E): -1.755 -0.060 ----- 0.379 -0.362 -0.255 RESID 30 (M): 1.063 -0.321 ----- 0.040 -0.797 0.211 RESID 31 (M): -0.611 -0.223 ----- -0.123 -0.104 0.146 RESID 32 (N): -2.721 0.552 ----- -2.554 -1.537 0.132 RESID 33 (E): 6.287 0.044 ----- 0.855 -0.246 -0.022 RESID 34 (I): -1.303 -0.136 ----- 0.818 0.027 0.126 RESID 35 (V): 0.278 -0.279 ----- 0.470 0.248 0.156 RESID 36 (S): -0.657 -0.341 ----- 0.568 -0.816 0.406 RESID 37 (K): -3.072 0.066 ----- -1.190 -1.917 -0.590 RESID 38 (M): 2.494 -0.364 ----- -0.020 -0.145 -0.275 RESID 39 (D): -0.673 -0.327 ----- 1.509 2.650 0.559 RESID 40 (D): -3.371 -0.178 ----- 0.431 0.249 0.782 RESID 41 (F): -0.558 -0.298 ----- 1.588 0.367 0.366 RESID 42 (L): -1.862 -0.377 ----- -0.523 0.347 -0.009 RESID 43 (M): 2.623 -0.254 ----- 0.289 -1.400 0.787 RESID 44 (K): 3.259 -0.226 ----- 0.022 -0.675 -0.224 RESID 46 (S): -0.029 -0.370 ----- -0.046 -0.437 0.330 RESID 47 (K): -1.163 -0.303 ----- 0.642 -0.034 0.119 RESID 48 (I): 1.952 -0.488 ----- 2.218 -0.595 0.387 RESID 49 (L): 0.384 -0.076 ----- 0.381 -0.097 0.920 RESID 50 (G): -2.410 ----- ----- -0.312 ----- -0.375 RESID 51 (K): 0.574 0.087 ----- 0.571 1.458 -0.544 RESID 52 (T): -0.588 -0.123 ----- -0.330 -1.256 0.304 RESID 53 (N): -2.953 -0.182 ----- 0.729 0.187 -0.104 RESID 54 (K): -0.477 -0.044 ----- -0.132 0.026 -0.026 RESID 55 (Q): -0.591 -0.091 ----- -0.442 0.441 -0.155 RESID 56 (L): -1.413 0.208 ----- -0.495 0.660 -0.902 RESID 57 (T): -3.815 -0.161 ----- -0.676 -0.686 0.248 RESID 58 (R): -0.833 -0.102 ----- -0.581 -0.915 -0.085 RESID 59 (S): -0.504 0.024 ----- -0.469 -0.574 -0.332 RESID 60 (D): 2.029 -0.529 ----- 0.028 1.482 -0.275 RESID 61 (R): -3.025 -0.410 ----- 0.052 -0.982 0.165 RESID 62 (E): -1.853 -0.098 ----- -0.364 0.583 -0.964 RESID 63 (V): -0.193 0.153 ----- 0.424 -0.175 -0.055 RESID 64 (L): -0.276 -0.534 ----- -0.856 0.690 0.181 RESID 65 (D): 0.784 0.029 ----- -0.501 -1.085 -0.154 RESID 66 (N): 0.726 -0.041 ----- 0.526 -0.401 -0.074 RESID 67 (W): 2.240 -0.018 ----- -2.444 -0.784 0.269 RESID 68 (R): 3.146 0.318 ----- -1.470 -1.633 -0.144 RESID 69 (E): 0.462 0.066 ----- 0.216 0.710 0.795 RESID 70 (L): 3.002 -0.180 ----- -0.028 0.887 -0.018 RESID 71 (E): -1.507 -0.826 ----- 0.092 -0.017 0.060 RESID 72 (M): 2.320 -0.431 ----- 0.221 -1.571 0.127 RESID 73 (K): 1.659 -0.241 ----- 0.523 0.261 0.096 RESID 74 (A): -0.411 -0.275 ----- 0.784 -0.575 0.066 RESID 75 (R): -4.984 -0.201 ----- 0.377 -0.218 -0.134 RESID 76 (K): -4.149 -0.198 ----- -1.034 -2.530 -0.323 RESID 77 (R): -5.943 -0.189 ----- 0.094 0.931 -0.568 RESID 78 (L): ----- -0.003 ----- ----- ----- ----- RESID 80 (T): -4.324 0.345 ----- -3.552 -0.864 -1.138 RESID 81 (T): 0.706 0.452 ----- -0.764 -1.290 -0.373 RESID 82 (L): 2.256 -0.185 ----- -1.212 -1.203 0.947 RESID 83 (F): -4.731 0.370 ----- -0.191 1.115 -0.657 RESID 84 (F): 2.702 0.225 ----- -0.867 1.789 1.829 RESID 85 (I): -0.909 -0.072 ----- 0.165 -0.003 1.009 RESID 86 (E): -0.122 -0.289 ----- 0.183 -0.554 1.236 RESID 87 (T): -4.635 -0.496 ----- -0.942 -0.610 -0.392 RESID 88 (D): -0.012 -0.660 ----- 1.350 -0.758 -0.707 RESID 89 (I): -5.205 -0.531 ----- -2.925 -2.474 -0.841 RESID 90 (R): -4.209 -0.622 ----- 0.655 0.280 -0.957 RESID 92 (M): -1.239 -0.287 ----- -0.455 -0.853 -0.388 RESID 93 (L): -1.275 0.331 ----- -3.538 0.486 -0.209 RESID 94 (Q): 5.071 -0.266 ----- 1.087 -2.948 0.544 RESID 95 (D): -0.064 -0.506 ----- 2.211 -0.752 0.021 RESID 96 (R): -1.160 -0.344 ----- 1.758 -0.645 0.810 RESID 97 (L): -1.292 0.300 ----- -1.550 1.879 0.602 RESID 98 (R): 7.210 -0.235 ----- 6.594 0.223 -0.112 RESID 100 (S): -4.859 -0.106 ----- 0.587 -0.384 -0.885 RESID 101 (F): 0.027 -0.360 ----- 1.387 -0.099 -0.564 RESID 102 (A): -0.866 -0.236 ----- -0.076 -0.080 -0.284 RESID 103 (K): -1.511 -0.383 ----- -0.243 -1.103 -0.941 RESID 104 (A): -1.215 -0.563 ----- 0.442 -1.294 0.270 RESID 105 (I): -4.524 -0.609 ----- -0.132 -2.300 -1.396 RESID 106 (P): ----- -0.362 ----- 0.512 0.151 ----- RESID 107 (C): -0.349 -0.662 ----- 1.377 -2.116 -1.347 RESID 108 (L): ----- -0.657 ----- ----- ----- ----- RESID 109 (R): 2.964 -0.133 ----- 0.483 0.626 0.633 RESID 110 (H): 0.271 -0.269 ----- 1.803 1.064 -0.061 RESID 111 (I): -5.494 0.077 ----- -0.459 -1.558 -0.592 RESID 112 (R): -3.191 0.005 ----- -0.426 -1.737 -0.508 RESID 113 (R): -3.782 0.132 ----- -2.998 2.324 0.457 RESID 114 (I): 3.115 -0.099 ----- -2.837 0.862 -0.529 RESID 115 (R): 4.217 -0.346 ----- -0.246 -1.930 0.573 RESID 116 (E): 0.176 0.722 ----- -1.540 2.960 0.069 RESID 117 (E): 0.122 -0.003 ----- 0.069 1.765 0.997 RESID 118 (R): 0.668 0.389 ----- -0.286 0.705 0.312 RESID 119 (C): 1.521 0.000 ----- -0.478 1.918 0.625 RESID 120 (G): 2.456 ----- ----- -0.944 ----- 0.708 RESID 122 (L): 3.060 -0.114 ----- 0.026 0.168 -0.114 RESID 123 (T): 4.962 -0.276 ----- -0.172 -1.716 -0.250 RESID 124 (F): 1.583 -1.161 ----- 1.570 0.543 0.435 RESID 125 (Y): 2.602 0.650 ----- -0.706 -0.355 0.638 RESID 126 (Y): -2.151 -0.096 ----- 0.949 -1.819 0.904 RESID 127 (P): ----- 0.111 ----- 0.101 ----- ----- RESID 128 (G): -6.409 ----- ----- -0.964 ----- -0.348 RESID 129 (S): -4.405 0.225 ----- -2.812 0.049 -0.718 DATA CS_STAT_INFO N RMS: 2.941 ppm Count: 115 Average Difference: 0.095 +/- 2.952 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 124 Average Difference: 0.159 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 118 Average Difference: 0.057 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 112 Average Difference: 0.265 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 115 Average Difference: -0.001 +/- 0.602 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 123.208 -2.445 RESID 3 (D): HA 4.487 4.487 4.474 0.013 RESID 3 (D): CA 54.131 54.131 54.422 -0.291 RESID 3 (D): CB 40.887 40.887 40.988 -0.101 RESID 3 (D): H 8.327 8.327 8.603 -0.276 RESID 4 (I): N 121.147 121.147 118.485 2.662 RESID 4 (I): HA 4.045 4.045 4.456 -0.411 RESID 4 (I): CA 60.723 60.723 58.959 1.764 RESID 4 (I): CB 38.460 38.460 39.976 -1.516 RESID 4 (I): H 7.971 7.971 7.948 0.023 RESID 5 (R): N 123.685 123.685 121.710 1.975 RESID 5 (R): HA 4.471 4.471 4.120 0.351 RESID 5 (R): CA 54.419 54.419 56.924 -2.505 RESID 5 (R): CB 30.142 30.142 30.610 -0.468 RESID 5 (R): H 8.067 8.067 8.358 -0.291 RESID 6 (I): N 124.881 124.881 117.106 7.775 RESID 6 (I): HA 3.783 3.783 4.460 -0.677 RESID 6 (I): CA 63.441 63.441 61.182 2.259 RESID 6 (I): CB 38.184 38.184 39.881 -1.697 RESID 6 (I): H 9.083 9.083 8.783 0.300 RESID 7 (V): N 120.527 120.527 116.841 3.686 RESID 7 (V): HA 4.091 4.091 4.531 -0.440 RESID 7 (V): CA 58.665 58.665 58.414 0.251 RESID 7 (V): CB 31.692 31.692 32.747 -1.055 RESID 7 (V): H 9.067 9.067 7.889 1.178 RESID 9 (Q): N 120.479 120.479 118.475 2.004 RESID 9 (Q): HA 3.860 3.860 4.255 -0.395 RESID 9 (Q): CA 55.899 55.899 55.687 0.212 RESID 9 (Q): CB 29.822 29.822 29.235 0.587 RESID 9 (Q): H 8.305 8.305 8.251 0.054 RESID 10 (I): N 125.746 125.746 116.806 8.940 RESID 10 (I): HA 4.050 4.050 4.501 -0.451 RESID 10 (I): CA 60.287 60.287 59.813 0.474 RESID 10 (I): CB 37.150 37.150 38.990 -1.840 RESID 10 (I): H 10.040 10.040 8.224 1.816 RESID 11 (T): HA 4.459 4.459 4.406 0.053 RESID 11 (T): CA 60.124 60.124 61.146 -1.022 RESID 11 (T): CB 71.036 71.036 69.822 1.214 RESID 12 (D): N 121.634 121.634 120.218 1.416 RESID 12 (D): HA 4.233 4.233 4.445 -0.212 RESID 12 (D): CA 57.791 57.791 57.276 0.514 RESID 12 (D): CB 40.845 40.845 40.535 0.310 RESID 12 (D): H 8.892 8.892 8.724 0.168 RESID 13 (E): N 117.207 117.207 118.354 -1.147 RESID 13 (E): HA 3.849 3.849 4.245 -0.396 RESID 13 (E): CA 59.683 59.683 58.278 1.405 RESID 13 (E): CB 29.155 29.155 29.818 -0.663 RESID 13 (E): H 8.421 8.421 8.757 -0.336 RESID 14 (E): N 118.579 118.579 118.321 0.258 RESID 14 (E): HA 3.977 3.977 4.304 -0.327 RESID 14 (E): CA 58.493 58.493 57.235 1.258 RESID 14 (E): CB 31.415 31.415 30.384 1.032 RESID 14 (E): H 7.647 7.647 7.778 -0.131 RESID 15 (F): N 122.867 122.867 120.689 2.178 RESID 15 (F): HA 3.845 3.845 4.594 -0.749 RESID 15 (F): CA 61.006 61.006 59.414 1.592 RESID 15 (F): CB 39.857 39.857 40.265 -0.408 RESID 15 (F): H 8.823 8.823 8.707 0.116 RESID 16 (K): N 115.192 115.192 118.115 -2.923 RESID 16 (K): HA 3.963 3.963 4.099 -0.136 RESID 16 (K): CA 58.086 58.086 58.274 -0.188 RESID 16 (K): CB 32.608 32.608 32.035 0.573 RESID 16 (K): H 7.742 7.742 7.668 0.074 RESID 17 (T): N 108.709 108.709 112.307 -3.598 RESID 17 (T): HA 4.269 4.269 4.223 0.046 RESID 17 (T): CA 61.767 61.767 63.294 -1.527 RESID 17 (T): CB 69.956 69.956 69.253 0.703 RESID 17 (T): H 7.518 7.518 7.578 -0.060 RESID 18 (I): N 124.707 124.707 124.452 0.255 RESID 18 (I): HA 3.612 3.612 4.349 -0.737 RESID 18 (I): CA 59.401 59.401 57.859 1.542 RESID 18 (I): CB 38.283 38.283 38.679 -0.396 RESID 18 (I): H 7.063 7.063 7.269 -0.206 RESID 20 (K): N 124.646 124.646 120.954 3.692 RESID 20 (K): HA 3.709 3.709 4.023 -0.314 RESID 20 (K): CA 59.180 59.180 59.136 0.044 RESID 20 (K): CB 31.439 31.439 32.065 -0.625 RESID 20 (K): H 8.639 8.639 8.793 -0.154 RESID 21 (Y): N 115.093 115.093 118.544 -3.451 RESID 21 (Y): HA 4.314 4.314 4.246 0.068 RESID 21 (Y): CA 58.914 58.914 60.525 -1.611 RESID 21 (Y): CB 36.177 36.177 37.944 -1.767 RESID 21 (Y): H 7.897 7.897 8.426 -0.529 RESID 22 (Q): N 119.745 119.745 116.191 3.554 RESID 22 (Q): HA 3.926 3.926 4.372 -0.446 RESID 22 (Q): CA 56.606 56.606 56.441 0.165 RESID 22 (Q): CB 29.465 29.465 30.135 -0.670 RESID 22 (Q): H 6.759 6.759 8.009 -1.250 RESID 23 (L): N 118.619 118.619 118.086 0.533 RESID 23 (L): HA 3.852 3.852 4.092 -0.240 RESID 23 (L): CA 56.569 56.569 56.692 -0.123 RESID 23 (L): CB 43.590 43.590 42.398 1.192 RESID 23 (L): H 7.115 7.115 7.741 -0.626 RESID 24 (G): N 103.606 103.606 107.124 -3.518 RESID 24 (G): CA 46.923 46.923 46.695 0.228 RESID 24 (G): H 7.541 7.541 8.045 -0.504 RESID 25 (R): N 126.033 126.033 123.326 2.707 RESID 25 (R): HA 4.280 4.280 4.603 -0.323 RESID 25 (R): CA 55.373 55.373 55.182 0.191 RESID 25 (R): CB 29.946 29.946 30.858 -0.912 RESID 25 (R): H 8.850 8.850 8.197 0.653 RESID 26 (L): N 121.287 121.287 120.154 1.133 RESID 26 (L): HA 4.258 4.258 4.505 -0.247 RESID 26 (L): CA 56.596 56.596 54.270 2.326 RESID 26 (L): CB 42.745 42.745 44.106 -1.361 RESID 26 (L): H 8.017 8.017 7.240 0.777 RESID 27 (T): N 110.943 110.943 111.038 -0.095 RESID 27 (T): HA 4.626 4.626 4.362 0.264 RESID 27 (T): CA 58.272 58.272 60.764 -2.492 RESID 27 (T): H 7.129 7.129 8.021 -0.892 RESID 28 (L): N 124.601 124.601 122.613 1.988 RESID 28 (L): HA 3.227 3.227 3.336 -0.109 RESID 28 (L): CA 57.834 57.834 58.973 -1.139 RESID 28 (L): CB 39.912 39.912 41.572 -1.660 RESID 28 (L): H 8.404 8.404 8.048 0.356 RESID 29 (E): N 117.021 117.021 119.016 -1.995 RESID 29 (E): HA 3.886 3.886 3.923 -0.037 RESID 29 (E): CA 59.967 59.967 59.611 0.356 RESID 29 (E): CB 28.813 28.813 29.165 -0.352 RESID 29 (E): H 8.361 8.361 8.494 -0.133 RESID 30 (M): N 119.159 119.159 118.277 0.882 RESID 30 (M): HA 3.999 3.999 4.299 -0.300 RESID 30 (M): CA 58.946 58.946 58.193 0.753 RESID 30 (M): CB 31.941 31.941 32.370 -0.429 RESID 30 (M): H 7.541 7.541 7.306 0.235 RESID 31 (M): N 117.316 117.316 118.346 -1.030 RESID 31 (M): HA 3.833 3.833 3.981 -0.148 RESID 31 (M): CA 58.966 58.966 59.126 -0.160 RESID 31 (M): CB 32.253 32.253 32.130 0.123 RESID 31 (M): H 8.310 8.310 7.971 0.339 RESID 32 (N): N 116.639 116.639 119.294 -2.655 RESID 32 (N): HA 4.958 4.958 4.389 0.569 RESID 32 (N): CA 54.275 54.275 56.683 -2.408 RESID 32 (N): CB 36.915 36.915 38.279 -1.364 RESID 32 (N): H 8.728 8.728 8.598 0.130 RESID 33 (E): N 125.338 125.338 119.271 6.067 RESID 33 (E): HA 4.186 4.186 4.154 0.032 RESID 33 (E): CA 59.511 59.511 58.740 0.771 RESID 33 (E): CB 29.228 29.228 29.468 -0.240 RESID 33 (E): H 7.918 7.918 7.889 0.029 RESID 34 (I): N 119.962 119.962 121.761 -1.799 RESID 34 (I): HA 3.471 3.471 3.557 -0.086 RESID 34 (I): CA 65.794 65.794 65.494 0.300 RESID 34 (I): CB 37.922 37.922 37.768 0.154 RESID 34 (I): H 7.576 7.576 7.458 0.117 RESID 35 (V): N 119.021 119.021 117.992 1.029 RESID 35 (V): HA 3.575 3.575 3.610 -0.035 RESID 35 (V): CA 66.145 66.145 66.413 -0.268 RESID 35 (V): CB 31.499 31.499 31.445 0.054 RESID 35 (V): H 8.657 8.657 8.404 0.253 RESID 36 (S): N 114.977 114.977 116.685 -1.708 RESID 36 (S): HA 4.171 4.171 4.123 0.048 RESID 36 (S): CA 61.604 61.604 61.778 -0.174 RESID 36 (S): CB 62.415 62.415 63.069 -0.654 RESID 36 (S): H 8.175 8.175 7.845 0.330 RESID 37 (K): N 119.000 119.000 121.785 -2.785 RESID 37 (K): HA 4.177 4.177 4.041 0.136 RESID 37 (K): CA 57.155 57.155 58.583 -1.428 RESID 37 (K): CB 30.380 30.380 32.083 -1.703 RESID 37 (K): H 7.283 7.283 8.149 -0.866 RESID 38 (M): N 119.061 119.061 119.001 0.060 RESID 38 (M): HA 3.430 3.430 4.060 -0.630 RESID 38 (M): CA 59.676 59.676 59.741 -0.065 RESID 38 (M): CB 31.961 31.961 32.457 -0.496 RESID 38 (M): H 7.740 7.740 7.918 -0.178 RESID 39 (D): N 118.445 118.445 117.929 0.516 RESID 39 (D): HA 4.090 4.090 4.362 -0.272 RESID 39 (D): CA 58.773 58.773 57.131 1.642 RESID 39 (D): CB 43.142 43.142 40.541 2.601 RESID 39 (D): H 8.603 8.603 7.982 0.621 RESID 40 (D): N 117.427 117.427 120.409 -2.982 RESID 40 (D): HA 4.189 4.189 4.323 -0.134 RESID 40 (D): CA 57.327 57.327 57.271 0.056 RESID 40 (D): CB 41.041 41.041 40.618 0.423 RESID 40 (D): H 8.397 8.397 7.553 0.844 RESID 41 (F): N 119.507 119.507 119.401 0.106 RESID 41 (F): HA 3.971 3.971 4.065 -0.094 RESID 41 (F): CA 62.162 62.162 60.070 2.092 RESID 41 (F): CB 39.498 39.498 38.586 0.912 RESID 41 (F): H 8.248 8.248 7.730 0.518 RESID 42 (L): N 118.072 118.072 119.865 -1.793 RESID 42 (L): HA 3.725 3.725 3.944 -0.219 RESID 42 (L): CA 57.168 57.168 57.298 -0.131 RESID 42 (L): CB 41.649 41.649 41.231 0.418 RESID 42 (L): H 8.203 8.203 8.020 0.183 RESID 43 (M): N 121.878 121.878 119.105 2.773 RESID 43 (M): HA 4.063 4.063 4.155 -0.092 RESID 43 (M): CA 57.664 57.664 59.006 -1.342 RESID 43 (M): CB 30.833 30.833 32.632 -1.799 RESID 43 (M): H 9.073 9.073 8.041 1.032 RESID 44 (K): N 122.276 122.276 118.821 3.455 RESID 44 (K): HA 3.865 3.865 4.037 -0.172 RESID 44 (K): CA 59.484 59.484 59.396 0.088 RESID 44 (K): CB 31.525 31.525 32.023 -0.498 RESID 44 (K): H 7.678 7.678 7.894 -0.216 RESID 46 (S): N 113.504 113.504 113.398 0.106 RESID 46 (S): HA 3.744 3.744 4.110 -0.366 RESID 46 (S): CA 61.358 61.358 60.996 0.362 RESID 46 (S): CB 62.674 62.674 63.152 -0.478 RESID 46 (S): H 8.467 8.467 8.109 0.358 RESID 47 (K): N 120.235 120.235 121.699 -1.464 RESID 47 (K): HA 3.955 3.955 4.154 -0.199 RESID 47 (K): CA 58.814 58.814 58.346 0.468 RESID 47 (K): CB 32.013 32.013 31.912 0.101 RESID 47 (K): H 7.659 7.659 7.501 0.158 RESID 48 (I): N 120.699 120.699 118.830 1.869 RESID 48 (I): HA 3.465 3.465 3.889 -0.424 RESID 48 (I): CA 66.092 66.092 63.906 2.186 RESID 48 (I): CB 37.947 37.947 38.455 -0.508 RESID 48 (I): H 7.803 7.803 7.310 0.493 RESID 49 (L): N 118.686 118.686 118.517 0.169 RESID 49 (L): HA 4.065 4.065 4.094 -0.029 RESID 49 (L): CA 57.114 57.114 56.660 0.454 RESID 49 (L): CB 41.593 41.593 41.671 -0.078 RESID 49 (L): H 8.671 8.671 7.517 1.154 RESID 50 (G): N 103.264 103.264 105.697 -2.433 RESID 50 (G): CA 44.546 44.546 44.922 -0.376 RESID 50 (G): H 7.422 7.422 7.723 -0.301 RESID 51 (K): N 121.616 121.616 121.197 0.419 RESID 51 (K): HA 4.270 4.270 4.249 0.021 RESID 51 (K): CA 57.328 57.328 56.730 0.598 RESID 51 (K): CB 34.176 34.176 32.880 1.296 RESID 51 (K): H 7.227 7.227 7.665 -0.438 RESID 52 (T): N 112.472 112.472 110.156 2.316 RESID 52 (T): HA 4.363 4.363 4.620 -0.257 RESID 52 (T): CA 60.280 60.280 59.875 0.405 RESID 52 (T): CB 69.989 69.989 71.618 -1.629 RESID 52 (T): H 8.298 8.298 8.058 0.240 RESID 53 (N): N 118.660 118.660 117.811 0.849 RESID 53 (N): HA 4.263 4.263 4.573 -0.310 RESID 53 (N): CA 56.566 56.566 55.139 1.427 RESID 53 (N): CB 38.190 38.190 38.002 0.188 RESID 53 (N): H 8.739 8.739 8.805 -0.066 RESID 54 (K): N 116.241 116.241 117.919 -1.678 RESID 54 (K): HA 4.084 4.084 4.181 -0.097 RESID 54 (K): CA 57.551 57.551 57.702 -0.151 RESID 54 (K): CB 32.378 32.378 32.580 -0.202 RESID 54 (K): H 7.949 7.949 7.889 0.060 RESID 55 (Q): N 116.389 116.389 116.488 -0.099 RESID 55 (Q): HA 4.183 4.183 4.287 -0.104 RESID 55 (Q): CA 55.621 55.621 56.316 -0.695 RESID 55 (Q): CB 30.523 30.523 29.832 0.691 RESID 55 (Q): H 7.492 7.492 7.782 -0.290 RESID 56 (L): N 120.014 120.014 122.313 -2.299 RESID 56 (L): HA 4.447 4.447 4.351 0.096 RESID 56 (L): CA 55.325 55.325 55.420 -0.095 RESID 56 (L): CB 43.024 43.024 42.520 0.504 RESID 56 (L): H 7.137 7.137 8.012 -0.875 RESID 57 (T): N 115.673 115.673 119.343 -3.670 RESID 57 (T): HA 4.491 4.491 4.655 -0.164 RESID 57 (T): CA 59.638 59.638 60.182 -0.544 RESID 57 (T): CB 71.233 71.233 70.944 0.289 RESID 57 (T): H 8.986 8.986 7.766 1.220 RESID 58 (R): N 121.180 121.180 121.576 -0.396 RESID 58 (R): HA 3.877 3.877 4.074 -0.197 RESID 58 (R): CA 59.817 59.817 60.020 -0.203 RESID 58 (R): CB 29.331 29.331 29.983 -0.652 RESID 58 (R): H 8.783 8.783 8.833 -0.050 RESID 59 (S): N 113.863 113.863 113.495 0.368 RESID 59 (S): HA 4.116 4.116 4.294 -0.178 RESID 59 (S): CA 60.988 60.988 61.063 -0.075 RESID 59 (S): CB 62.156 62.156 62.725 -0.569 RESID 59 (S): H 8.198 8.198 8.557 -0.359 RESID 60 (D): N 122.780 122.780 121.619 1.161 RESID 60 (D): HA 4.052 4.052 4.645 -0.593 RESID 60 (D): CA 56.538 56.538 56.545 -0.007 RESID 60 (D): CB 41.978 41.978 40.240 1.738 RESID 60 (D): H 7.623 7.623 8.583 -0.960 RESID 61 (R): N 117.219 117.219 119.854 -2.635 RESID 61 (R): HA 3.719 3.719 4.194 -0.475 RESID 61 (R): CA 59.537 59.537 59.411 0.126 RESID 61 (R): CB 29.604 29.604 30.722 -1.118 RESID 61 (R): H 7.966 7.966 7.934 0.032 RESID 62 (E): N 118.341 118.341 119.391 -1.050 RESID 62 (E): HA 3.942 3.942 4.182 -0.240 RESID 62 (E): CA 59.036 59.036 59.365 -0.329 RESID 62 (E): CB 29.483 29.483 29.484 -0.001 RESID 62 (E): H 7.556 7.556 8.240 -0.684 RESID 63 (V): N 116.650 116.650 116.929 -0.279 RESID 63 (V): HA 3.581 3.581 3.925 -0.344 RESID 63 (V): CA 64.617 64.617 66.127 -1.510 RESID 63 (V): CB 30.281 30.281 32.024 -1.743 RESID 63 (V): H 7.398 7.398 7.707 -0.309 RESID 64 (L): N 121.502 121.502 117.451 4.051 RESID 64 (L): HA 3.708 3.708 4.494 -0.786 RESID 64 (L): CA 57.867 57.867 58.242 -0.376 RESID 64 (L): CB 41.936 41.936 41.019 0.917 RESID 64 (L): H 7.889 7.889 7.824 0.065 RESID 65 (D): N 119.200 119.200 119.552 -0.352 RESID 65 (D): HA 4.392 4.392 4.381 0.011 RESID 65 (D): CA 57.262 57.262 57.622 -0.360 RESID 65 (D): CB 39.725 39.725 40.528 -0.803 RESID 65 (D): H 7.846 7.846 8.109 -0.263 RESID 66 (N): N 120.252 120.252 119.351 0.901 RESID 66 (N): HA 4.503 4.503 4.550 -0.047 RESID 66 (N): CA 56.090 56.090 55.918 0.172 RESID 66 (N): CB 38.019 38.019 39.175 -1.156 RESID 66 (N): H 7.480 7.480 7.701 -0.221 RESID 67 (W): N 122.830 122.830 122.396 0.434 RESID 67 (W): HA 4.499 4.499 4.132 0.367 RESID 67 (W): CA 58.287 58.287 60.703 -2.416 RESID 67 (W): CB 28.064 28.064 28.946 -0.882 RESID 67 (W): H 8.730 8.730 8.151 0.579 RESID 68 (R): N 120.279 120.279 118.997 1.282 RESID 68 (R): HA 4.843 4.843 2.858 1.985 RESID 68 (R): CA 58.177 58.177 58.346 -0.169 RESID 68 (R): CB 28.306 28.306 28.966 -0.660 RESID 68 (R): H 7.976 7.976 7.383 0.593 RESID 69 (E): N 121.656 121.656 121.120 0.536 RESID 69 (E): HA 4.282 4.282 4.018 0.264 RESID 69 (E): CA 59.305 59.305 58.784 0.521 RESID 69 (E): CB 29.982 29.982 29.006 0.976 RESID 69 (E): H 8.676 8.676 7.484 1.192 RESID 70 (L): N 120.066 120.066 119.205 0.861 RESID 70 (L): HA 4.135 4.135 4.213 -0.078 RESID 70 (L): CA 58.001 58.001 57.795 0.206 RESID 70 (L): CB 42.370 42.370 41.843 0.527 RESID 70 (L): H 7.963 7.963 7.811 0.152 RESID 71 (E): N 118.326 118.326 119.920 -1.594 RESID 71 (E): HA 3.565 3.565 3.957 -0.392 RESID 71 (E): CA 59.318 59.318 59.469 -0.151 RESID 71 (E): CB 30.170 30.170 29.477 0.693 RESID 71 (E): H 8.278 8.278 7.505 0.773 RESID 72 (M): N 117.881 117.881 116.338 1.543 RESID 72 (M): HA 4.163 4.163 4.311 -0.148 RESID 72 (M): CA 57.906 57.906 57.904 0.001 RESID 72 (M): CB 32.006 32.006 32.502 -0.496 RESID 72 (M): H 7.966 7.966 7.609 0.357 RESID 73 (K): N 119.844 119.844 120.112 -0.268 RESID 73 (K): HA 4.057 4.057 4.058 -0.001 RESID 73 (K): CA 58.117 58.117 58.664 -0.547 RESID 73 (K): CB 32.393 32.393 32.083 0.310 RESID 73 (K): H 7.959 7.959 7.894 0.065 RESID 74 (A): N 120.588 120.588 119.210 1.378 RESID 74 (A): HA 4.017 4.017 4.241 -0.224 RESID 74 (A): CA 53.110 53.110 52.144 0.966 RESID 74 (A): CB 18.496 18.496 18.744 -0.248 RESID 74 (A): H 7.504 7.504 7.462 0.042 RESID 75 (R): N 111.895 111.895 116.868 -4.973 RESID 75 (R): HA 3.805 3.805 3.865 -0.060 RESID 75 (R): CA 57.373 57.373 57.234 0.139 RESID 75 (R): CB 27.396 27.396 28.154 -0.758 RESID 75 (R): H 7.550 7.550 7.728 -0.178 RESID 76 (K): N 114.585 114.585 117.040 -2.455 RESID 76 (K): HA 4.114 4.114 4.260 -0.146 RESID 76 (K): CA 55.502 55.502 55.455 0.047 RESID 76 (K): CB 32.276 32.276 35.000 -2.724 RESID 76 (K): H 7.810 7.810 7.769 0.041 RESID 77 (R): N 119.199 119.199 123.415 -4.216 RESID 77 (R): HA 4.048 4.048 4.452 -0.404 RESID 77 (R): CA 55.690 55.690 55.651 0.039 RESID 77 (R): CB 30.476 30.476 30.001 0.475 RESID 77 (R): H 7.916 7.916 8.451 -0.535 RESID 78 (L): HA 4.163 4.163 4.089 0.074 RESID 80 (T): N 110.230 110.230 112.503 -2.273 RESID 80 (T): HA 4.526 4.526 4.546 -0.020 RESID 80 (T): CA 58.081 58.081 60.682 -2.601 RESID 80 (T): CB 67.980 67.980 70.931 -2.951 RESID 80 (T): H 6.530 6.530 7.229 -0.699 RESID 81 (T): N 114.552 114.552 116.377 -1.825 RESID 81 (T): HA 4.260 4.260 4.498 -0.238 RESID 81 (T): CA 61.767 61.767 62.962 -1.195 RESID 81 (T): CB 68.383 68.383 69.319 -0.936 RESID 81 (T): H 7.674 7.674 8.235 -0.561 RESID 82 (L): N 127.155 127.155 122.741 4.414 RESID 82 (L): HA 3.992 3.992 4.240 -0.248 RESID 82 (L): CA 52.714 52.714 53.221 -0.507 RESID 82 (L): CB 39.378 39.378 40.931 -1.553 RESID 82 (L): H 8.465 8.465 7.855 0.610 RESID 83 (F): N 113.552 113.552 117.386 -3.834 RESID 83 (F): HA 5.922 5.922 5.596 0.326 RESID 83 (F): CA 53.664 53.664 54.529 -0.865 RESID 83 (F): CB 43.049 43.049 41.649 1.400 RESID 83 (F): H 6.370 6.370 6.868 -0.498 RESID 84 (F): N 116.628 116.628 119.053 -2.425 RESID 84 (F): HA 5.275 5.275 5.135 0.140 RESID 84 (F): CA 55.351 55.351 56.735 -1.384 RESID 84 (F): CB 42.823 42.823 43.964 -1.141 RESID 84 (F): H 9.579 9.579 9.199 0.380 RESID 85 (I): N 113.827 113.827 114.871 -1.044 RESID 85 (I): HA 5.142 5.142 5.084 0.058 RESID 85 (I): CA 59.286 59.286 59.031 0.255 RESID 85 (I): CB 41.287 41.287 41.652 -0.365 RESID 85 (I): H 9.410 9.410 8.254 1.156 RESID 86 (E): N 124.724 124.724 124.272 0.452 RESID 86 (E): HA 3.625 3.625 3.888 -0.263 RESID 86 (E): CA 60.716 60.716 60.184 0.532 RESID 86 (E): CB 29.010 29.010 29.641 -0.631 RESID 86 (E): H 9.957 9.957 8.700 1.257 RESID 87 (T): N 106.336 106.336 111.263 -4.927 RESID 87 (T): HA 3.695 3.695 4.204 -0.509 RESID 87 (T): CA 63.680 63.680 64.367 -0.687 RESID 87 (T): CB 67.530 67.530 68.338 -0.809 RESID 87 (T): H 7.659 7.659 8.410 -0.751 RESID 88 (D): N 119.814 119.814 119.370 0.444 RESID 88 (D): HA 4.214 4.214 5.016 -0.802 RESID 88 (D): CA 56.498 56.498 55.282 1.216 RESID 88 (D): CB 41.081 41.081 42.140 -1.059 RESID 88 (D): H 7.605 7.605 8.134 -0.529 RESID 89 (I): N 113.246 113.246 118.954 -5.708 RESID 89 (I): HA 3.814 3.814 4.552 -0.738 RESID 89 (I): CA 58.507 58.507 61.982 -3.475 RESID 89 (I): CB 36.800 36.800 39.788 -2.988 RESID 89 (I): H 6.538 6.538 7.537 -0.999 RESID 90 (R): N 119.499 119.499 123.140 -3.641 RESID 90 (R): HA 3.616 3.616 4.258 -0.642 RESID 90 (R): CA 62.065 62.065 60.982 1.083 RESID 90 (R): CB 28.893 28.893 28.558 0.335 RESID 90 (R): H 7.721 7.721 8.620 -0.899 RESID 92 (M): N 113.492 113.492 116.700 -3.208 RESID 92 (M): HA 4.175 4.175 4.429 -0.254 RESID 92 (M): CA 55.799 55.799 56.446 -0.647 RESID 92 (M): CB 33.950 33.950 34.312 -0.362 RESID 92 (M): H 7.549 7.549 7.684 -0.135 RESID 93 (L): N 117.943 117.943 119.245 -1.302 RESID 93 (L): HA 4.434 4.434 4.082 0.352 RESID 93 (L): CA 52.855 52.855 57.116 -4.261 RESID 93 (L): CB 42.859 42.859 42.234 0.625 RESID 93 (L): H 7.297 7.297 7.701 -0.404 RESID 94 (Q): N 121.536 121.536 115.477 6.059 RESID 94 (Q): HA 4.168 4.168 4.433 -0.265 RESID 94 (Q): CA 56.091 56.091 55.071 1.020 RESID 94 (Q): CB 29.163 29.163 31.983 -2.820 RESID 94 (Q): H 8.675 8.675 8.297 0.378 RESID 95 (D): N 123.380 123.380 125.012 -1.632 RESID 95 (D): HA 3.884 3.884 4.451 -0.567 RESID 95 (D): CA 58.493 58.493 56.510 1.983 RESID 95 (D): CB 40.180 40.180 40.969 -0.789 RESID 95 (D): H 8.804 8.804 8.844 -0.040 RESID 96 (R): N 115.337 115.337 115.655 -0.318 RESID 96 (R): HA 4.089 4.089 4.509 -0.420 RESID 96 (R): CA 57.807 57.807 56.131 1.676 RESID 96 (R): CB 29.431 29.431 30.012 -0.581 RESID 96 (R): H 8.652 8.652 7.914 0.738 RESID 97 (L): N 118.485 118.485 122.648 -4.163 RESID 97 (L): HA 4.390 4.390 4.076 0.314 RESID 97 (L): CA 54.411 54.411 55.370 -0.959 RESID 97 (L): CB 44.094 44.094 41.996 2.098 RESID 97 (L): H 7.776 7.776 7.364 0.412 RESID 98 (R): N 119.863 119.863 114.522 5.341 RESID 98 (R): HA 3.909 3.909 4.135 -0.226 RESID 98 (R): CA 62.291 62.291 56.759 5.532 RESID 98 (R): CB 27.825 27.825 29.323 -1.498 RESID 98 (R): H 7.553 7.553 7.740 -0.187 RESID 100 (S): N 111.387 111.387 115.726 -4.339 RESID 100 (S): HA 4.360 4.360 4.398 -0.038 RESID 100 (S): CA 59.923 59.923 59.198 0.725 RESID 100 (S): CB 63.304 63.304 64.034 -0.730 RESID 100 (S): H 7.616 7.616 8.452 -0.836 RESID 101 (F): N 123.367 123.367 123.948 -0.581 RESID 101 (F): HA 3.706 3.706 4.054 -0.348 RESID 101 (F): CA 62.716 62.716 60.891 1.825 RESID 101 (F): CB 38.645 38.645 38.744 -0.099 RESID 101 (F): H 7.722 7.722 8.240 -0.518 RESID 102 (A): N 117.466 117.466 118.061 -0.595 RESID 102 (A): HA 3.876 3.876 4.136 -0.260 RESID 102 (A): CA 54.538 54.538 54.520 0.018 RESID 102 (A): CB 18.130 18.130 18.438 -0.308 RESID 102 (A): H 8.525 8.525 8.718 -0.193 RESID 103 (K): N 115.077 115.077 116.757 -1.680 RESID 103 (K): HA 4.065 4.065 4.354 -0.289 RESID 103 (K): CA 56.736 56.736 57.012 -0.276 RESID 103 (K): CB 32.047 32.047 33.075 -1.028 RESID 103 (K): H 7.000 7.000 7.897 -0.897 RESID 104 (A): N 119.948 119.948 120.122 -0.174 RESID 104 (A): HA 3.808 3.808 4.353 -0.545 RESID 104 (A): CA 53.999 53.999 52.945 1.054 RESID 104 (A): CB 17.915 17.915 19.310 -1.395 RESID 104 (A): H 7.955 7.955 7.641 0.314 RESID 105 (I): N 116.011 116.011 120.935 -4.924 RESID 105 (I): HA 3.449 3.449 4.032 -0.583 RESID 105 (I): CA 64.199 64.199 64.781 -0.582 RESID 105 (I): CB 32.997 32.997 35.282 -2.285 RESID 105 (I): H 7.030 7.030 8.492 -1.462 RESID 106 (P): HA 4.033 4.033 4.450 -0.417 RESID 106 (P): CA 65.922 65.922 65.829 0.093 RESID 106 (P): CB 30.963 30.963 31.024 -0.062 RESID 107 (C): N 115.533 115.533 114.899 0.634 RESID 107 (C): HA 3.874 3.874 4.499 -0.625 RESID 107 (C): CA 61.937 61.937 60.699 1.238 RESID 107 (C): CB 26.904 26.904 26.424 0.479 RESID 107 (C): H 6.558 6.558 8.045 -1.487 RESID 108 (L): HA 3.853 3.853 4.376 -0.523 RESID 109 (R): N 120.576 120.576 117.550 3.026 RESID 109 (R): HA 4.392 4.392 4.397 -0.005 RESID 109 (R): CA 58.461 58.461 58.329 0.132 RESID 109 (R): CB 30.267 30.267 29.727 0.540 RESID 109 (R): H 8.507 8.507 7.791 0.716 RESID 110 (H): N 122.218 122.218 121.054 1.164 RESID 110 (H): HA 4.086 4.086 4.352 -0.266 RESID 110 (H): CA 60.758 60.758 59.074 1.684 RESID 110 (H): CB 30.895 30.895 30.066 0.829 RESID 110 (H): H 7.998 7.998 8.150 -0.152 RESID 111 (I): N 105.612 105.612 110.047 -4.435 RESID 111 (I): HA 4.330 4.330 4.233 0.097 RESID 111 (I): CA 60.593 60.593 61.281 -0.688 RESID 111 (I): CB 36.950 36.950 38.841 -1.891 RESID 111 (I): H 6.904 6.904 7.295 -0.391 RESID 112 (R): N 114.782 114.782 117.566 -2.784 RESID 112 (R): HA 3.901 3.901 4.068 -0.167 RESID 112 (R): CA 57.315 57.315 57.058 0.257 RESID 112 (R): CB 26.240 26.240 26.480 -0.240 RESID 112 (R): H 7.660 7.660 8.117 -0.457 RESID 113 (R): N 114.996 114.996 115.860 -0.864 RESID 113 (R): HA 4.250 4.250 4.490 -0.240 RESID 113 (R): CA 55.654 55.654 56.755 -1.101 RESID 113 (R): CB 33.122 33.122 33.639 -0.517 RESID 113 (R): H 8.149 8.149 7.802 0.347 RESID 114 (I): N 112.019 112.019 112.515 -0.496 RESID 114 (I): HA 4.874 4.874 5.136 -0.262 RESID 114 (I): CA 56.602 56.602 59.351 -2.749 RESID 114 (I): CB 42.400 42.400 41.766 0.634 RESID 114 (I): H 6.810 6.810 7.307 -0.497 RESID 115 (R): N 122.894 122.894 119.455 3.439 RESID 115 (R): HA 4.357 4.357 4.645 -0.288 RESID 115 (R): CA 54.112 54.112 53.661 0.451 RESID 115 (R): CB 33.058 33.058 33.992 -0.934 RESID 115 (R): H 8.822 8.822 8.586 0.236 RESID 116 (E): N 118.962 118.962 118.867 0.095 RESID 116 (E): HA 5.315 5.315 4.976 0.339 RESID 116 (E): CA 53.102 53.102 54.517 -1.415 RESID 116 (E): CB 34.934 34.934 31.822 3.112 RESID 116 (E): H 8.329 8.329 8.446 -0.117 RESID 117 (E): N 124.627 124.627 124.886 -0.259 RESID 117 (E): HA 4.531 4.531 4.590 -0.059 RESID 117 (E): CA 55.112 55.112 55.057 0.055 RESID 117 (E): CB 33.333 33.333 31.777 1.556 RESID 117 (E): H 9.028 9.028 8.806 0.222 RESID 118 (R): N 127.916 127.916 128.537 -0.621 RESID 118 (R): HA 4.612 4.612 4.294 0.318 RESID 118 (R): CA 55.793 55.793 55.551 0.242 RESID 118 (R): CB 30.141 30.141 29.195 0.946 RESID 118 (R): H 8.952 8.952 8.709 0.243 RESID 119 (C): N 126.785 126.785 127.631 -0.846 RESID 119 (C): HA 4.658 4.658 4.680 -0.022 RESID 119 (C): CA 56.448 56.448 57.378 -0.930 RESID 119 (C): CB 28.192 28.192 26.433 1.758 RESID 119 (C): H 8.831 8.831 8.199 0.632 RESID 120 (G): N 117.456 117.456 113.944 3.512 RESID 120 (G): CA 44.512 44.512 45.508 -0.996 RESID 120 (G): H 8.873 8.873 8.113 0.760 RESID 122 (L): N 121.777 121.777 119.115 2.662 RESID 122 (L): HA 4.438 4.438 4.561 -0.123 RESID 122 (L): CA 53.609 53.609 53.424 0.185 RESID 122 (L): CB 44.979 44.979 44.607 0.372 RESID 122 (L): H 7.270 7.270 7.321 -0.051 RESID 123 (T): N 118.668 118.668 113.486 5.182 RESID 123 (T): HA 4.407 4.407 4.729 -0.322 RESID 123 (T): CA 61.769 61.769 61.757 0.013 RESID 123 (T): CB 69.263 69.263 71.233 -1.970 RESID 123 (T): H 7.649 7.649 8.000 -0.351 RESID 124 (F): N 125.265 125.265 123.008 2.257 RESID 124 (F): HA 4.271 4.271 5.616 -1.345 RESID 124 (F): CA 56.587 56.587 55.370 1.217 RESID 124 (F): CB 42.028 42.028 42.520 -0.492 RESID 124 (F): H 8.553 8.553 8.658 -0.105 RESID 125 (Y): N 118.544 118.544 115.812 2.732 RESID 125 (Y): HA 5.286 5.286 5.122 0.164 RESID 125 (Y): CA 55.750 55.750 57.022 -1.272 RESID 125 (Y): CB 40.118 40.118 41.524 -1.406 RESID 125 (Y): H 8.616 8.616 9.404 -0.788 RESID 126 (Y): N 115.848 115.848 118.326 -2.478 RESID 126 (Y): HA 5.260 5.260 5.569 -0.309 RESID 126 (Y): CA 53.928 53.928 53.223 0.705 RESID 126 (Y): CB 37.942 37.942 39.726 -1.784 RESID 126 (Y): H 8.357 8.357 8.176 0.181 RESID 127 (P): HA 4.622 4.622 4.629 -0.007 RESID 127 (P): CA 62.929 62.929 62.802 0.127 RESID 128 (G): N 108.039 108.039 113.904 -5.865 RESID 128 (G): CA 44.707 44.707 45.154 -0.447 RESID 128 (G): H 7.730 7.730 7.938 -0.208 RESID 129 (S): N 114.228 114.228 116.038 -1.810 RESID 129 (S): HA 4.438 4.438 4.605 -0.167 RESID 129 (S): CA 57.566 57.566 58.994 -1.428 RESID 129 (S): CB 63.772 63.772 64.246 -0.474 RESID 129 (S): H 8.102 8.102 8.649 -0.547 N HA C CA CB H RESID 4 (I): 2.662 -0.411 ----- 1.764 -1.516 0.023 RESID 5 (R): 1.975 0.351 ----- -2.505 -0.468 -0.291 RESID 6 (I): 7.775 -0.677 ----- 2.259 -1.697 0.300 RESID 7 (V): 3.686 -0.440 ----- 0.251 -1.055 1.178 RESID 9 (Q): 2.004 -0.395 ----- 0.212 0.587 0.054 RESID 10 (I): 8.940 -0.451 ----- 0.474 -1.840 1.816 RESID 11 (T): ----- 0.053 ----- -1.022 1.214 ----- RESID 12 (D): 1.416 -0.212 ----- 0.514 0.310 0.168 RESID 13 (E): -1.147 -0.396 ----- 1.405 -0.663 -0.336 RESID 14 (E): 0.258 -0.327 ----- 1.258 1.032 -0.131 RESID 15 (F): 2.178 -0.749 ----- 1.592 -0.408 0.116 RESID 16 (K): -2.923 -0.136 ----- -0.188 0.573 0.074 RESID 17 (T): -3.598 0.046 ----- -1.527 0.703 -0.060 RESID 18 (I): 0.255 -0.737 ----- 1.542 -0.396 -0.206 RESID 20 (K): 3.692 -0.314 ----- 0.044 -0.625 -0.154 RESID 21 (Y): -3.451 0.068 ----- -1.611 -1.767 -0.529 RESID 22 (Q): 3.554 -0.446 ----- 0.165 -0.670 -1.250 RESID 23 (L): 0.533 -0.240 ----- -0.123 1.192 -0.626 RESID 24 (G): -3.518 ----- ----- 0.228 ----- -0.504 RESID 25 (R): 2.707 -0.323 ----- 0.191 -0.912 0.653 RESID 26 (L): 1.133 -0.247 ----- 2.326 -1.361 0.777 RESID 27 (T): -0.095 0.264 ----- -2.492 ----- -0.892 RESID 28 (L): 1.988 -0.109 ----- -1.139 -1.660 0.356 RESID 29 (E): -1.995 -0.037 ----- 0.356 -0.352 -0.133 RESID 30 (M): 0.882 -0.300 ----- 0.753 -0.429 0.235 RESID 31 (M): -1.030 -0.148 ----- -0.160 0.123 0.339 RESID 32 (N): -2.655 0.569 ----- -2.408 -1.364 0.130 RESID 33 (E): 6.067 0.032 ----- 0.771 -0.240 0.029 RESID 34 (I): -1.799 -0.086 ----- 0.300 0.154 0.117 RESID 35 (V): 1.029 -0.035 ----- -0.268 0.054 0.253 RESID 36 (S): -1.708 0.048 ----- -0.174 -0.654 0.330 RESID 37 (K): -2.785 0.136 ----- -1.428 -1.703 -0.866 RESID 38 (M): 0.060 -0.630 ----- -0.065 -0.496 -0.178 RESID 39 (D): 0.516 -0.272 ----- 1.642 2.601 0.621 RESID 40 (D): -2.982 -0.134 ----- 0.056 0.423 0.844 RESID 41 (F): 0.106 -0.094 ----- 2.092 0.912 0.518 RESID 42 (L): -1.793 -0.219 ----- -0.131 0.418 0.183 RESID 43 (M): 2.773 -0.092 ----- -1.342 -1.799 1.032 RESID 44 (K): 3.455 -0.172 ----- 0.088 -0.498 -0.216 RESID 46 (S): 0.106 -0.366 ----- 0.362 -0.478 0.358 RESID 47 (K): -1.464 -0.199 ----- 0.468 0.101 0.158 RESID 48 (I): 1.869 -0.424 ----- 2.186 -0.508 0.493 RESID 49 (L): 0.169 -0.029 ----- 0.454 -0.078 1.154 RESID 50 (G): -2.433 ----- ----- -0.376 ----- -0.301 RESID 51 (K): 0.419 0.021 ----- 0.598 1.296 -0.438 RESID 52 (T): 2.316 -0.257 ----- 0.405 -1.629 0.240 RESID 53 (N): 0.849 -0.310 ----- 1.427 0.188 -0.066 RESID 54 (K): -1.678 -0.097 ----- -0.151 -0.202 0.060 RESID 55 (Q): -0.099 -0.104 ----- -0.695 0.691 -0.290 RESID 56 (L): -2.299 0.096 ----- -0.095 0.504 -0.875 RESID 57 (T): -3.670 -0.164 ----- -0.544 0.289 1.220 RESID 58 (R): -0.396 -0.197 ----- -0.203 -0.652 -0.050 RESID 59 (S): 0.368 -0.178 ----- -0.075 -0.569 -0.359 RESID 60 (D): 1.161 -0.593 ----- -0.007 1.738 -0.960 RESID 61 (R): -2.635 -0.475 ----- 0.126 -1.118 0.032 RESID 62 (E): -1.050 -0.240 ----- -0.329 -0.001 -0.684 RESID 63 (V): -0.279 -0.344 ----- -1.510 -1.743 -0.309 RESID 64 (L): 4.051 -0.786 ----- -0.376 0.917 0.065 RESID 65 (D): -0.352 0.011 ----- -0.360 -0.803 -0.263 RESID 66 (N): 0.901 -0.047 ----- 0.172 -1.156 -0.221 RESID 67 (W): 0.434 0.367 ----- -2.416 -0.882 0.579 RESID 68 (R): 1.282 1.985 ----- -0.169 -0.660 0.593 RESID 69 (E): 0.536 0.264 ----- 0.521 0.976 1.192 RESID 70 (L): 0.861 -0.078 ----- 0.206 0.527 0.152 RESID 71 (E): -1.594 -0.392 ----- -0.151 0.693 0.773 RESID 72 (M): 1.543 -0.148 ----- 0.001 -0.496 0.357 RESID 73 (K): -0.268 -0.001 ----- -0.547 0.310 0.065 RESID 74 (A): 1.378 -0.224 ----- 0.966 -0.248 0.042 RESID 75 (R): -4.973 -0.060 ----- 0.139 -0.758 -0.178 RESID 76 (K): -2.455 -0.146 ----- 0.047 -2.724 0.041 RESID 77 (R): -4.216 -0.404 ----- 0.039 0.475 -0.535 RESID 78 (L): ----- 0.074 ----- ----- ----- ----- RESID 80 (T): -2.273 -0.020 ----- -2.601 -2.951 -0.699 RESID 81 (T): -1.825 -0.238 ----- -1.195 -0.936 -0.561 RESID 82 (L): 4.414 -0.248 ----- -0.507 -1.553 0.610 RESID 83 (F): -3.834 0.326 ----- -0.865 1.400 -0.498 RESID 84 (F): -2.425 0.140 ----- -1.384 -1.141 0.380 RESID 85 (I): -1.044 0.058 ----- 0.255 -0.365 1.156 RESID 86 (E): 0.452 -0.263 ----- 0.532 -0.631 1.257 RESID 87 (T): -4.927 -0.509 ----- -0.687 -0.809 -0.751 RESID 88 (D): 0.444 -0.802 ----- 1.216 -1.059 -0.529 RESID 89 (I): -5.708 -0.738 ----- -3.475 -2.988 -0.999 RESID 90 (R): -3.641 -0.642 ----- 1.083 0.335 -0.899 RESID 92 (M): -3.208 -0.254 ----- -0.647 -0.362 -0.135 RESID 93 (L): -1.302 0.352 ----- -4.261 0.625 -0.404 RESID 94 (Q): 6.059 -0.265 ----- 1.020 -2.820 0.378 RESID 95 (D): -1.632 -0.567 ----- 1.983 -0.789 -0.040 RESID 96 (R): -0.318 -0.420 ----- 1.676 -0.581 0.738 RESID 97 (L): -4.163 0.314 ----- -0.959 2.098 0.412 RESID 98 (R): 5.341 -0.226 ----- 5.532 -1.498 -0.187 RESID 100 (S): -4.339 -0.038 ----- 0.725 -0.730 -0.836 RESID 101 (F): -0.581 -0.348 ----- 1.825 -0.099 -0.518 RESID 102 (A): -0.595 -0.260 ----- 0.018 -0.308 -0.193 RESID 103 (K): -1.680 -0.289 ----- -0.276 -1.028 -0.897 RESID 104 (A): -0.174 -0.545 ----- 1.054 -1.395 0.314 RESID 105 (I): -4.924 -0.583 ----- -0.582 -2.285 -1.462 RESID 106 (P): ----- -0.417 ----- 0.093 -0.062 ----- RESID 107 (C): 0.634 -0.625 ----- 1.238 0.479 -1.487 RESID 108 (L): ----- -0.523 ----- ----- ----- ----- RESID 109 (R): 3.026 -0.005 ----- 0.132 0.540 0.716 RESID 110 (H): 1.164 -0.266 ----- 1.684 0.829 -0.152 RESID 111 (I): -4.435 0.097 ----- -0.688 -1.891 -0.391 RESID 112 (R): -2.784 -0.167 ----- 0.257 -0.240 -0.457 RESID 113 (R): -0.864 -0.240 ----- -1.101 -0.517 0.347 RESID 114 (I): -0.496 -0.262 ----- -2.749 0.634 -0.497 RESID 115 (R): 3.439 -0.288 ----- 0.451 -0.934 0.236 RESID 116 (E): 0.095 0.339 ----- -1.415 3.112 -0.117 RESID 117 (E): -0.259 -0.059 ----- 0.055 1.556 0.222 RESID 118 (R): -0.621 0.318 ----- 0.242 0.946 0.243 RESID 119 (C): -0.846 -0.022 ----- -0.930 1.758 0.632 RESID 120 (G): 3.512 ----- ----- -0.996 ----- 0.760 RESID 122 (L): 2.662 -0.123 ----- 0.185 0.372 -0.051 RESID 123 (T): 5.182 -0.322 ----- 0.013 -1.970 -0.351 RESID 124 (F): 2.257 -1.345 ----- 1.217 -0.492 -0.105 RESID 125 (Y): 2.732 0.164 ----- -1.272 -1.406 -0.788 RESID 126 (Y): -2.478 -0.309 ----- 0.705 -1.784 0.181 RESID 127 (P): ----- -0.007 ----- 0.127 ----- ----- RESID 128 (G): -5.865 ----- ----- -0.447 ----- -0.208 RESID 129 (S): -1.810 -0.167 ----- -1.428 -0.474 -0.547 DATA CS_STAT_INFO N RMS: 2.811 ppm Count: 115 Average Difference: 0.118 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 124 Average Difference: 0.162 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 118 Average Difference: 0.014 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 112 Average Difference: 0.337 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 115 Average Difference: 0.006 +/- 0.597 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 121.916 -1.153 RESID 3 (D): HA 4.487 4.487 4.818 -0.331 RESID 3 (D): CA 54.131 54.131 53.760 0.371 RESID 3 (D): CB 40.887 40.887 40.749 0.138 RESID 3 (D): H 8.327 8.327 8.509 -0.182 RESID 4 (I): N 121.147 121.147 119.652 1.495 RESID 4 (I): HA 4.045 4.045 4.529 -0.484 RESID 4 (I): CA 60.723 60.723 59.115 1.608 RESID 4 (I): CB 38.460 38.460 39.712 -1.252 RESID 4 (I): H 7.971 7.971 7.930 0.041 RESID 5 (R): N 123.685 123.685 122.217 1.468 RESID 5 (R): HA 4.471 4.471 4.156 0.315 RESID 5 (R): CA 54.419 54.419 56.929 -2.510 RESID 5 (R): CB 30.142 30.142 30.273 -0.131 RESID 5 (R): H 8.067 8.067 8.343 -0.276 RESID 6 (I): N 124.881 124.881 121.350 3.531 RESID 6 (I): HA 3.783 3.783 4.191 -0.408 RESID 6 (I): CA 63.441 63.441 62.238 1.203 RESID 6 (I): CB 38.184 38.184 38.941 -0.757 RESID 6 (I): H 9.083 9.083 8.531 0.552 RESID 7 (V): N 120.527 120.527 113.341 7.186 RESID 7 (V): HA 4.091 4.091 4.482 -0.391 RESID 7 (V): CA 58.665 58.665 58.934 -0.269 RESID 7 (V): CB 31.692 31.692 33.019 -1.327 RESID 7 (V): H 9.067 9.067 8.037 1.030 RESID 9 (Q): N 120.479 120.479 118.677 1.802 RESID 9 (Q): HA 3.860 3.860 4.129 -0.269 RESID 9 (Q): CA 55.899 55.899 56.298 -0.399 RESID 9 (Q): CB 29.822 29.822 28.987 0.835 RESID 9 (Q): H 8.305 8.305 8.269 0.036 RESID 10 (I): N 125.746 125.746 116.354 9.392 RESID 10 (I): HA 4.050 4.050 4.520 -0.470 RESID 10 (I): CA 60.287 60.287 59.850 0.437 RESID 10 (I): CB 37.150 37.150 39.669 -2.519 RESID 10 (I): H 10.040 10.040 8.234 1.806 RESID 11 (T): HA 4.459 4.459 4.499 -0.040 RESID 11 (T): CA 60.124 60.124 60.168 -0.044 RESID 11 (T): CB 71.036 71.036 70.211 0.825 RESID 12 (D): N 121.634 121.634 121.018 0.616 RESID 12 (D): HA 4.233 4.233 4.492 -0.259 RESID 12 (D): CA 57.791 57.791 57.688 0.103 RESID 12 (D): CB 40.845 40.845 40.569 0.276 RESID 12 (D): H 8.892 8.892 8.794 0.098 RESID 13 (E): N 117.207 117.207 117.581 -0.374 RESID 13 (E): HA 3.849 3.849 4.181 -0.332 RESID 13 (E): CA 59.683 59.683 58.432 1.251 RESID 13 (E): CB 29.155 29.155 29.578 -0.423 RESID 13 (E): H 8.421 8.421 8.559 -0.138 RESID 14 (E): N 118.579 118.579 116.968 1.611 RESID 14 (E): HA 3.977 3.977 4.392 -0.415 RESID 14 (E): CA 58.493 58.493 57.019 1.474 RESID 14 (E): CB 31.415 31.415 30.518 0.897 RESID 14 (E): H 7.647 7.647 7.787 -0.140 RESID 15 (F): N 122.867 122.867 122.141 0.726 RESID 15 (F): HA 3.845 3.845 4.258 -0.413 RESID 15 (F): CA 61.006 61.006 61.346 -0.340 RESID 15 (F): CB 39.857 39.857 39.370 0.487 RESID 15 (F): H 8.823 8.823 8.954 -0.131 RESID 16 (K): N 115.192 115.192 116.207 -1.015 RESID 16 (K): HA 3.963 3.963 4.050 -0.087 RESID 16 (K): CA 58.086 58.086 57.676 0.410 RESID 16 (K): CB 32.608 32.608 31.081 1.527 RESID 16 (K): H 7.742 7.742 7.681 0.061 RESID 17 (T): N 108.709 108.709 114.376 -5.667 RESID 17 (T): HA 4.269 4.269 4.237 0.032 RESID 17 (T): CA 61.767 61.767 63.397 -1.630 RESID 17 (T): CB 69.956 69.956 69.117 0.839 RESID 17 (T): H 7.518 7.518 7.830 -0.312 RESID 18 (I): N 124.707 124.707 122.697 2.010 RESID 18 (I): HA 3.612 3.612 4.628 -1.016 RESID 18 (I): CA 59.401 59.401 57.948 1.453 RESID 18 (I): CB 38.283 38.283 39.696 -1.413 RESID 18 (I): H 7.063 7.063 7.215 -0.152 RESID 20 (K): N 124.646 124.646 122.265 2.381 RESID 20 (K): HA 3.709 3.709 3.921 -0.212 RESID 20 (K): CA 59.180 59.180 58.734 0.446 RESID 20 (K): CB 31.439 31.439 31.330 0.109 RESID 20 (K): H 8.639 8.639 8.753 -0.114 RESID 21 (Y): N 115.093 115.093 117.125 -2.032 RESID 21 (Y): HA 4.314 4.314 4.287 0.027 RESID 21 (Y): CA 58.914 58.914 60.287 -1.373 RESID 21 (Y): CB 36.177 36.177 37.794 -1.617 RESID 21 (Y): H 7.897 7.897 7.972 -0.075 RESID 22 (Q): N 119.745 119.745 116.682 3.063 RESID 22 (Q): HA 3.926 3.926 4.325 -0.399 RESID 22 (Q): CA 56.606 56.606 56.574 0.032 RESID 22 (Q): CB 29.465 29.465 29.760 -0.295 RESID 22 (Q): H 6.759 6.759 7.911 -1.152 RESID 23 (L): N 118.619 118.619 118.033 0.586 RESID 23 (L): HA 3.852 3.852 4.019 -0.167 RESID 23 (L): CA 56.569 56.569 56.740 -0.171 RESID 23 (L): CB 43.590 43.590 42.340 1.250 RESID 23 (L): H 7.115 7.115 7.657 -0.542 RESID 24 (G): N 103.606 103.606 107.458 -3.852 RESID 24 (G): CA 46.923 46.923 46.646 0.277 RESID 24 (G): H 7.541 7.541 8.312 -0.771 RESID 25 (R): N 126.033 126.033 122.695 3.338 RESID 25 (R): HA 4.280 4.280 4.672 -0.392 RESID 25 (R): CA 55.373 55.373 55.210 0.163 RESID 25 (R): CB 29.946 29.946 31.215 -1.269 RESID 25 (R): H 8.850 8.850 8.081 0.769 RESID 26 (L): N 121.287 121.287 121.880 -0.593 RESID 26 (L): HA 4.258 4.258 4.573 -0.315 RESID 26 (L): CA 56.596 56.596 55.192 1.404 RESID 26 (L): CB 42.745 42.745 43.450 -0.705 RESID 26 (L): H 8.017 8.017 7.487 0.530 RESID 27 (T): N 110.943 110.943 110.509 0.434 RESID 27 (T): HA 4.626 4.626 4.385 0.241 RESID 27 (T): CA 58.272 58.272 60.743 -2.471 RESID 27 (T): H 7.129 7.129 8.007 -0.878 RESID 28 (L): N 124.601 124.601 122.675 1.926 RESID 28 (L): HA 3.227 3.227 3.528 -0.301 RESID 28 (L): CA 57.834 57.834 59.014 -1.180 RESID 28 (L): CB 39.912 39.912 41.571 -1.659 RESID 28 (L): H 8.404 8.404 8.005 0.399 RESID 29 (E): N 117.021 117.021 118.550 -1.529 RESID 29 (E): HA 3.886 3.886 3.935 -0.049 RESID 29 (E): CA 59.967 59.967 59.633 0.334 RESID 29 (E): CB 28.813 28.813 29.116 -0.303 RESID 29 (E): H 8.361 8.361 8.606 -0.245 RESID 30 (M): N 119.159 119.159 117.887 1.272 RESID 30 (M): HA 3.999 3.999 4.279 -0.280 RESID 30 (M): CA 58.946 58.946 58.946 0.000 RESID 30 (M): CB 31.941 31.941 32.834 -0.893 RESID 30 (M): H 7.541 7.541 7.500 0.041 RESID 31 (M): N 117.316 117.316 117.706 -0.390 RESID 31 (M): HA 3.833 3.833 4.011 -0.178 RESID 31 (M): CA 58.966 58.966 59.017 -0.051 RESID 31 (M): CB 32.253 32.253 32.239 0.014 RESID 31 (M): H 8.310 8.310 8.156 0.154 RESID 32 (N): N 116.639 116.639 119.234 -2.595 RESID 32 (N): HA 4.958 4.958 4.372 0.586 RESID 32 (N): CA 54.275 54.275 56.855 -2.580 RESID 32 (N): CB 36.915 36.915 38.495 -1.579 RESID 32 (N): H 8.728 8.728 8.579 0.149 RESID 33 (E): N 125.338 125.338 119.145 6.193 RESID 33 (E): HA 4.186 4.186 4.137 0.049 RESID 33 (E): CA 59.511 59.511 58.679 0.832 RESID 33 (E): CB 29.228 29.228 29.498 -0.270 RESID 33 (E): H 7.918 7.918 7.882 0.036 RESID 34 (I): N 119.962 119.962 121.801 -1.839 RESID 34 (I): HA 3.471 3.471 3.562 -0.091 RESID 34 (I): CA 65.794 65.794 65.079 0.716 RESID 34 (I): CB 37.922 37.922 37.696 0.226 RESID 34 (I): H 7.576 7.576 7.532 0.044 RESID 35 (V): N 119.021 119.021 118.128 0.893 RESID 35 (V): HA 3.575 3.575 3.670 -0.095 RESID 35 (V): CA 66.145 66.145 65.988 0.157 RESID 35 (V): CB 31.499 31.499 30.680 0.819 RESID 35 (V): H 8.657 8.657 8.466 0.191 RESID 36 (S): N 114.977 114.977 116.663 -1.686 RESID 36 (S): HA 4.171 4.171 4.118 0.053 RESID 36 (S): CA 61.604 61.604 61.786 -0.182 RESID 36 (S): CB 62.415 62.415 63.036 -0.621 RESID 36 (S): H 8.175 8.175 7.857 0.318 RESID 37 (K): N 119.000 119.000 121.738 -2.738 RESID 37 (K): HA 4.177 4.177 4.000 0.177 RESID 37 (K): CA 57.155 57.155 58.723 -1.568 RESID 37 (K): CB 30.380 30.380 32.199 -1.819 RESID 37 (K): H 7.283 7.283 8.008 -0.725 RESID 38 (M): N 119.061 119.061 118.906 0.155 RESID 38 (M): HA 3.430 3.430 4.191 -0.761 RESID 38 (M): CA 59.676 59.676 58.215 1.461 RESID 38 (M): CB 31.961 31.961 31.989 -0.028 RESID 38 (M): H 7.740 7.740 7.918 -0.178 RESID 39 (D): N 118.445 118.445 118.155 0.290 RESID 39 (D): HA 4.090 4.090 4.332 -0.242 RESID 39 (D): CA 58.773 58.773 57.180 1.593 RESID 39 (D): CB 43.142 43.142 40.622 2.520 RESID 39 (D): H 8.603 8.603 7.952 0.651 RESID 40 (D): N 117.427 117.427 120.916 -3.489 RESID 40 (D): HA 4.189 4.189 4.321 -0.132 RESID 40 (D): CA 57.327 57.327 57.020 0.307 RESID 40 (D): CB 41.041 41.041 40.420 0.621 RESID 40 (D): H 8.397 8.397 7.613 0.784 RESID 41 (F): N 119.507 119.507 119.567 -0.060 RESID 41 (F): HA 3.971 3.971 4.004 -0.033 RESID 41 (F): CA 62.162 62.162 59.917 2.245 RESID 41 (F): CB 39.498 39.498 38.539 0.959 RESID 41 (F): H 8.248 8.248 7.743 0.505 RESID 42 (L): N 118.072 118.072 119.657 -1.585 RESID 42 (L): HA 3.725 3.725 3.846 -0.121 RESID 42 (L): CA 57.168 57.168 57.039 0.129 RESID 42 (L): CB 41.649 41.649 41.102 0.547 RESID 42 (L): H 8.203 8.203 7.999 0.204 RESID 43 (M): N 121.878 121.878 119.126 2.752 RESID 43 (M): HA 4.063 4.063 4.175 -0.112 RESID 43 (M): CA 57.664 57.664 58.973 -1.309 RESID 43 (M): CB 30.833 30.833 32.622 -1.789 RESID 43 (M): H 9.073 9.073 8.035 1.038 RESID 44 (K): N 122.276 122.276 119.088 3.188 RESID 44 (K): HA 3.865 3.865 4.037 -0.172 RESID 44 (K): CA 59.484 59.484 59.300 0.184 RESID 44 (K): CB 31.525 31.525 32.098 -0.573 RESID 44 (K): H 7.678 7.678 7.764 -0.086 RESID 46 (S): N 113.504 113.504 113.745 -0.241 RESID 46 (S): HA 3.744 3.744 4.092 -0.348 RESID 46 (S): CA 61.358 61.358 61.479 -0.121 RESID 46 (S): CB 62.674 62.674 62.942 -0.268 RESID 46 (S): H 8.467 8.467 8.119 0.348 RESID 47 (K): N 120.235 120.235 121.237 -1.002 RESID 47 (K): HA 3.955 3.955 4.201 -0.246 RESID 47 (K): CA 58.814 58.814 58.164 0.650 RESID 47 (K): CB 32.013 32.013 31.916 0.097 RESID 47 (K): H 7.659 7.659 7.462 0.197 RESID 48 (I): N 120.699 120.699 118.817 1.882 RESID 48 (I): HA 3.465 3.465 3.874 -0.409 RESID 48 (I): CA 66.092 66.092 63.971 2.121 RESID 48 (I): CB 37.947 37.947 38.349 -0.402 RESID 48 (I): H 7.803 7.803 7.336 0.467 RESID 49 (L): N 118.686 118.686 118.627 0.059 RESID 49 (L): HA 4.065 4.065 4.061 0.004 RESID 49 (L): CA 57.114 57.114 56.314 0.800 RESID 49 (L): CB 41.593 41.593 41.570 0.023 RESID 49 (L): H 8.671 8.671 7.542 1.129 RESID 50 (G): N 103.264 103.264 106.358 -3.094 RESID 50 (G): CA 44.546 44.546 44.744 -0.198 RESID 50 (G): H 7.422 7.422 7.451 -0.029 RESID 51 (K): N 121.616 121.616 120.686 0.930 RESID 51 (K): HA 4.270 4.270 4.284 -0.014 RESID 51 (K): CA 57.328 57.328 56.790 0.538 RESID 51 (K): CB 34.176 34.176 32.971 1.205 RESID 51 (K): H 7.227 7.227 7.716 -0.489 RESID 52 (T): N 112.472 112.472 113.316 -0.844 RESID 52 (T): HA 4.363 4.363 4.545 -0.182 RESID 52 (T): CA 60.280 60.280 60.660 -0.380 RESID 52 (T): CB 69.989 69.989 70.813 -0.824 RESID 52 (T): H 8.298 8.298 7.869 0.429 RESID 53 (N): N 118.660 118.660 120.457 -1.797 RESID 53 (N): HA 4.263 4.263 4.460 -0.197 RESID 53 (N): CA 56.566 56.566 55.619 0.947 RESID 53 (N): CB 38.190 38.190 38.252 -0.062 RESID 53 (N): H 8.739 8.739 8.748 -0.009 RESID 54 (K): N 116.241 116.241 116.939 -0.698 RESID 54 (K): HA 4.084 4.084 4.076 0.008 RESID 54 (K): CA 57.551 57.551 57.952 -0.401 RESID 54 (K): CB 32.378 32.378 32.278 0.100 RESID 54 (K): H 7.949 7.949 7.977 -0.028 RESID 55 (Q): N 116.389 116.389 117.158 -0.769 RESID 55 (Q): HA 4.183 4.183 4.282 -0.099 RESID 55 (Q): CA 55.621 55.621 55.934 -0.313 RESID 55 (Q): CB 30.523 30.523 29.671 0.852 RESID 55 (Q): H 7.492 7.492 7.601 -0.109 RESID 56 (L): N 120.014 120.014 121.606 -1.592 RESID 56 (L): HA 4.447 4.447 4.265 0.182 RESID 56 (L): CA 55.325 55.325 55.512 -0.187 RESID 56 (L): CB 43.024 43.024 42.205 0.820 RESID 56 (L): H 7.137 7.137 7.812 -0.675 RESID 57 (T): N 115.673 115.673 119.590 -3.917 RESID 57 (T): HA 4.491 4.491 4.670 -0.179 RESID 57 (T): CA 59.638 59.638 60.262 -0.624 RESID 57 (T): CB 71.233 71.233 71.145 0.088 RESID 57 (T): H 8.986 8.986 8.410 0.576 RESID 58 (R): N 121.180 121.180 121.643 -0.463 RESID 58 (R): HA 3.877 3.877 4.074 -0.197 RESID 58 (R): CA 59.817 59.817 59.568 0.249 RESID 58 (R): CB 29.331 29.331 29.473 -0.142 RESID 58 (R): H 8.783 8.783 8.882 -0.099 RESID 59 (S): N 113.863 113.863 113.600 0.263 RESID 59 (S): HA 4.116 4.116 4.246 -0.130 RESID 59 (S): CA 60.988 60.988 61.617 -0.629 RESID 59 (S): CB 62.156 62.156 62.886 -0.731 RESID 59 (S): H 8.198 8.198 8.528 -0.330 RESID 60 (D): N 122.780 122.780 120.783 1.997 RESID 60 (D): HA 4.052 4.052 4.561 -0.509 RESID 60 (D): CA 56.538 56.538 57.038 -0.500 RESID 60 (D): CB 41.978 41.978 40.361 1.617 RESID 60 (D): H 7.623 7.623 8.242 -0.619 RESID 61 (R): N 117.219 117.219 120.118 -2.899 RESID 61 (R): HA 3.719 3.719 4.083 -0.364 RESID 61 (R): CA 59.537 59.537 59.714 -0.177 RESID 61 (R): CB 29.604 29.604 30.603 -0.999 RESID 61 (R): H 7.966 7.966 8.085 -0.119 RESID 62 (E): N 118.341 118.341 120.314 -1.973 RESID 62 (E): HA 3.942 3.942 4.138 -0.196 RESID 62 (E): CA 59.036 59.036 59.536 -0.500 RESID 62 (E): CB 29.483 29.483 29.014 0.469 RESID 62 (E): H 7.556 7.556 8.634 -1.078 RESID 63 (V): N 116.650 116.650 117.348 -0.698 RESID 63 (V): HA 3.581 3.581 3.956 -0.375 RESID 63 (V): CA 64.617 64.617 64.918 -0.301 RESID 63 (V): CB 30.281 30.281 31.309 -1.028 RESID 63 (V): H 7.398 7.398 7.755 -0.357 RESID 64 (L): N 121.502 121.502 121.999 -0.497 RESID 64 (L): HA 3.708 3.708 4.229 -0.521 RESID 64 (L): CA 57.867 57.867 58.739 -0.872 RESID 64 (L): CB 41.936 41.936 41.236 0.700 RESID 64 (L): H 7.889 7.889 7.928 -0.039 RESID 65 (D): N 119.200 119.200 118.354 0.846 RESID 65 (D): HA 4.392 4.392 4.351 0.041 RESID 65 (D): CA 57.262 57.262 57.635 -0.373 RESID 65 (D): CB 39.725 39.725 40.823 -1.098 RESID 65 (D): H 7.846 7.846 8.114 -0.268 RESID 66 (N): N 120.252 120.252 118.878 1.374 RESID 66 (N): HA 4.503 4.503 4.494 0.009 RESID 66 (N): CA 56.090 56.090 55.672 0.418 RESID 66 (N): CB 38.019 38.019 38.804 -0.785 RESID 66 (N): H 7.480 7.480 7.706 -0.226 RESID 67 (W): N 122.830 122.830 122.058 0.772 RESID 67 (W): HA 4.499 4.499 4.099 0.400 RESID 67 (W): CA 58.287 58.287 60.705 -2.418 RESID 67 (W): CB 28.064 28.064 28.807 -0.743 RESID 67 (W): H 8.730 8.730 8.596 0.134 RESID 68 (R): N 120.279 120.279 118.626 1.653 RESID 68 (R): HA 4.843 4.843 2.838 2.005 RESID 68 (R): CA 58.177 58.177 58.376 -0.199 RESID 68 (R): CB 28.306 28.306 29.213 -0.907 RESID 68 (R): H 7.976 7.976 7.401 0.575 RESID 69 (E): N 121.656 121.656 120.602 1.054 RESID 69 (E): HA 4.282 4.282 4.084 0.198 RESID 69 (E): CA 59.305 59.305 58.713 0.592 RESID 69 (E): CB 29.982 29.982 29.288 0.694 RESID 69 (E): H 8.676 8.676 7.337 1.339 RESID 70 (L): N 120.066 120.066 120.400 -0.334 RESID 70 (L): HA 4.135 4.135 4.180 -0.045 RESID 70 (L): CA 58.001 58.001 57.703 0.298 RESID 70 (L): CB 42.370 42.370 42.095 0.275 RESID 70 (L): H 7.963 7.963 7.982 -0.019 RESID 71 (E): N 118.326 118.326 118.770 -0.444 RESID 71 (E): HA 3.565 3.565 3.988 -0.423 RESID 71 (E): CA 59.318 59.318 58.975 0.343 RESID 71 (E): CB 30.170 30.170 29.985 0.185 RESID 71 (E): H 8.278 8.278 7.659 0.619 RESID 72 (M): N 117.881 117.881 113.822 4.059 RESID 72 (M): HA 4.163 4.163 4.494 -0.331 RESID 72 (M): CA 57.906 57.906 57.338 0.568 RESID 72 (M): CB 32.006 32.006 33.106 -1.100 RESID 72 (M): H 7.966 7.966 7.411 0.555 RESID 73 (K): N 119.844 119.844 118.474 1.370 RESID 73 (K): HA 4.057 4.057 4.329 -0.272 RESID 73 (K): CA 58.117 58.117 56.757 1.360 RESID 73 (K): CB 32.393 32.393 32.614 -0.221 RESID 73 (K): H 7.959 7.959 7.570 0.389 RESID 74 (A): N 120.588 120.588 120.818 -0.230 RESID 74 (A): HA 4.017 4.017 4.270 -0.253 RESID 74 (A): CA 53.110 53.110 52.380 0.730 RESID 74 (A): CB 18.496 18.496 18.764 -0.268 RESID 74 (A): H 7.504 7.504 7.463 0.041 RESID 75 (R): N 111.895 111.895 115.757 -3.862 RESID 75 (R): HA 3.805 3.805 3.943 -0.138 RESID 75 (R): CA 57.373 57.373 57.112 0.261 RESID 75 (R): CB 27.396 27.396 28.394 -0.998 RESID 75 (R): H 7.550 7.550 8.134 -0.584 RESID 76 (K): N 114.585 114.585 117.707 -3.122 RESID 76 (K): HA 4.114 4.114 4.305 -0.191 RESID 76 (K): CA 55.502 55.502 55.798 -0.296 RESID 76 (K): CB 32.276 32.276 34.242 -1.966 RESID 76 (K): H 7.810 7.810 7.779 0.031 RESID 77 (R): N 119.199 119.199 124.326 -5.127 RESID 77 (R): HA 4.048 4.048 4.406 -0.358 RESID 77 (R): CA 55.690 55.690 55.798 -0.109 RESID 77 (R): CB 30.476 30.476 29.328 1.148 RESID 77 (R): H 7.916 7.916 8.458 -0.542 RESID 78 (L): HA 4.163 4.163 4.117 0.047 RESID 80 (T): N 110.230 110.230 112.851 -2.621 RESID 80 (T): HA 4.526 4.526 4.406 0.120 RESID 80 (T): CA 58.081 58.081 60.062 -1.981 RESID 80 (T): CB 67.980 67.980 70.568 -2.588 RESID 80 (T): H 6.530 6.530 7.361 -0.831 RESID 81 (T): N 114.552 114.552 117.086 -2.534 RESID 81 (T): HA 4.260 4.260 4.546 -0.286 RESID 81 (T): CA 61.767 61.767 63.098 -1.331 RESID 81 (T): CB 68.383 68.383 69.869 -1.486 RESID 81 (T): H 7.674 7.674 8.455 -0.781 RESID 82 (L): N 127.155 127.155 124.145 3.010 RESID 82 (L): HA 3.992 3.992 4.316 -0.324 RESID 82 (L): CA 52.714 52.714 53.708 -0.994 RESID 82 (L): CB 39.378 39.378 41.233 -1.855 RESID 82 (L): H 8.465 8.465 7.485 0.980 RESID 83 (F): N 113.552 113.552 116.687 -3.135 RESID 83 (F): HA 5.922 5.922 5.778 0.144 RESID 83 (F): CA 53.664 53.664 54.135 -0.471 RESID 83 (F): CB 43.049 43.049 41.807 1.242 RESID 83 (F): H 6.370 6.370 6.943 -0.573 RESID 84 (F): N 116.628 116.628 119.350 -2.722 RESID 84 (F): HA 5.275 5.275 5.172 0.103 RESID 84 (F): CA 55.351 55.351 57.348 -1.997 RESID 84 (F): CB 42.823 42.823 44.288 -1.465 RESID 84 (F): H 9.579 9.579 9.030 0.549 RESID 85 (I): N 113.827 113.827 115.260 -1.433 RESID 85 (I): HA 5.142 5.142 5.026 0.116 RESID 85 (I): CA 59.286 59.286 59.074 0.212 RESID 85 (I): CB 41.287 41.287 41.931 -0.644 RESID 85 (I): H 9.410 9.410 8.252 1.158 RESID 86 (E): N 124.724 124.724 123.114 1.610 RESID 86 (E): HA 3.625 3.625 4.030 -0.405 RESID 86 (E): CA 60.716 60.716 59.528 1.188 RESID 86 (E): CB 29.010 29.010 29.819 -0.808 RESID 86 (E): H 9.957 9.957 8.597 1.360 RESID 87 (T): N 106.336 106.336 110.004 -3.668 RESID 87 (T): HA 3.695 3.695 4.193 -0.498 RESID 87 (T): CA 63.680 63.680 64.334 -0.654 RESID 87 (T): CB 67.530 67.530 68.320 -0.790 RESID 87 (T): H 7.659 7.659 8.371 -0.712 RESID 88 (D): N 119.814 119.814 119.661 0.153 RESID 88 (D): HA 4.214 4.214 4.941 -0.727 RESID 88 (D): CA 56.498 56.498 54.598 1.900 RESID 88 (D): CB 41.081 41.081 42.366 -1.285 RESID 88 (D): H 7.605 7.605 7.723 -0.118 RESID 89 (I): N 113.246 113.246 119.185 -5.939 RESID 89 (I): HA 3.814 3.814 4.382 -0.568 RESID 89 (I): CA 58.507 58.507 62.776 -4.269 RESID 89 (I): CB 36.800 36.800 40.112 -3.312 RESID 89 (I): H 6.538 6.538 7.471 -0.933 RESID 90 (R): N 119.499 119.499 122.788 -3.289 RESID 90 (R): HA 3.616 3.616 4.243 -0.627 RESID 90 (R): CA 62.065 62.065 61.012 1.053 RESID 90 (R): CB 28.893 28.893 28.329 0.564 RESID 90 (R): H 7.721 7.721 8.594 -0.873 RESID 92 (M): N 113.492 113.492 116.474 -2.982 RESID 92 (M): HA 4.175 4.175 4.429 -0.254 RESID 92 (M): CA 55.799 55.799 56.398 -0.598 RESID 92 (M): CB 33.950 33.950 34.110 -0.160 RESID 92 (M): H 7.549 7.549 7.844 -0.295 RESID 93 (L): N 117.943 117.943 119.974 -2.031 RESID 93 (L): HA 4.434 4.434 4.072 0.362 RESID 93 (L): CA 52.855 52.855 57.506 -4.651 RESID 93 (L): CB 42.859 42.859 41.994 0.865 RESID 93 (L): H 7.297 7.297 7.717 -0.420 RESID 94 (Q): N 121.536 121.536 116.096 5.440 RESID 94 (Q): HA 4.168 4.168 4.406 -0.238 RESID 94 (Q): CA 56.091 56.091 55.171 0.920 RESID 94 (Q): CB 29.163 29.163 31.624 -2.461 RESID 94 (Q): H 8.675 8.675 8.234 0.441 RESID 95 (D): N 123.380 123.380 126.726 -3.346 RESID 95 (D): HA 3.884 3.884 4.389 -0.505 RESID 95 (D): CA 58.493 58.493 56.948 1.545 RESID 95 (D): CB 40.180 40.180 40.829 -0.649 RESID 95 (D): H 8.804 8.804 8.844 -0.040 RESID 96 (R): N 115.337 115.337 118.790 -3.453 RESID 96 (R): HA 4.089 4.089 4.385 -0.296 RESID 96 (R): CA 57.807 57.807 56.626 1.181 RESID 96 (R): CB 29.431 29.431 28.997 0.434 RESID 96 (R): H 8.652 8.652 8.362 0.290 RESID 97 (L): N 118.485 118.485 120.950 -2.465 RESID 97 (L): HA 4.390 4.390 4.241 0.149 RESID 97 (L): CA 54.411 54.411 55.106 -0.695 RESID 97 (L): CB 44.094 44.094 42.809 1.285 RESID 97 (L): H 7.776 7.776 7.411 0.365 RESID 98 (R): N 119.863 119.863 116.520 3.343 RESID 98 (R): HA 3.909 3.909 4.087 -0.178 RESID 98 (R): CA 62.291 62.291 56.474 5.817 RESID 98 (R): CB 27.825 27.825 28.526 -0.702 RESID 98 (R): H 7.553 7.553 7.413 0.140 RESID 100 (S): N 111.387 111.387 116.807 -5.420 RESID 100 (S): HA 4.360 4.360 4.392 -0.032 RESID 100 (S): CA 59.923 59.923 59.644 0.279 RESID 100 (S): CB 63.304 63.304 64.060 -0.756 RESID 100 (S): H 7.616 7.616 8.676 -1.060 RESID 101 (F): N 123.367 123.367 123.818 -0.451 RESID 101 (F): HA 3.706 3.706 4.056 -0.350 RESID 101 (F): CA 62.716 62.716 61.029 1.687 RESID 101 (F): CB 38.645 38.645 38.744 -0.099 RESID 101 (F): H 7.722 7.722 8.087 -0.365 RESID 102 (A): N 117.466 117.466 118.547 -1.081 RESID 102 (A): HA 3.876 3.876 4.112 -0.236 RESID 102 (A): CA 54.538 54.538 54.645 -0.107 RESID 102 (A): CB 18.130 18.130 18.090 0.040 RESID 102 (A): H 8.525 8.525 8.815 -0.290 RESID 103 (K): N 115.077 115.077 115.541 -0.464 RESID 103 (K): HA 4.065 4.065 4.308 -0.243 RESID 103 (K): CA 56.736 56.736 57.606 -0.870 RESID 103 (K): CB 32.047 32.047 33.308 -1.261 RESID 103 (K): H 7.000 7.000 7.921 -0.921 RESID 104 (A): N 119.948 119.948 121.626 -1.678 RESID 104 (A): HA 3.808 3.808 4.410 -0.603 RESID 104 (A): CA 53.999 53.999 53.601 0.398 RESID 104 (A): CB 17.915 17.915 19.422 -1.507 RESID 104 (A): H 7.955 7.955 7.798 0.157 RESID 105 (I): N 116.011 116.011 120.472 -4.461 RESID 105 (I): HA 3.449 3.449 3.940 -0.491 RESID 105 (I): CA 64.199 64.199 65.390 -1.191 RESID 105 (I): CB 32.997 32.997 35.219 -2.222 RESID 105 (I): H 7.030 7.030 8.685 -1.655 RESID 106 (P): HA 4.033 4.033 4.450 -0.417 RESID 106 (P): CA 65.922 65.922 65.620 0.302 RESID 106 (P): CB 30.963 30.963 30.894 0.069 RESID 107 (C): N 115.533 115.533 116.128 -0.595 RESID 107 (C): HA 3.874 3.874 4.418 -0.544 RESID 107 (C): CA 61.937 61.937 62.063 -0.126 RESID 107 (C): CB 26.904 26.904 28.489 -1.585 RESID 107 (C): H 6.558 6.558 7.838 -1.280 RESID 108 (L): HA 3.853 3.853 4.086 -0.233 RESID 109 (R): N 120.576 120.576 118.536 2.040 RESID 109 (R): HA 4.392 4.392 4.177 0.215 RESID 109 (R): CA 58.461 58.461 59.048 -0.587 RESID 109 (R): CB 30.267 30.267 29.861 0.406 RESID 109 (R): H 8.507 8.507 7.874 0.633 RESID 110 (H): N 122.218 122.218 119.426 2.792 RESID 110 (H): HA 4.086 4.086 4.391 -0.305 RESID 110 (H): CA 60.758 60.758 58.477 2.281 RESID 110 (H): CB 30.895 30.895 29.964 0.931 RESID 110 (H): H 7.998 7.998 7.858 0.140 RESID 111 (I): N 105.612 105.612 111.510 -5.898 RESID 111 (I): HA 4.330 4.330 4.233 0.097 RESID 111 (I): CA 60.593 60.593 61.271 -0.678 RESID 111 (I): CB 36.950 36.950 39.632 -2.682 RESID 111 (I): H 6.904 6.904 7.440 -0.536 RESID 112 (R): N 114.782 114.782 118.039 -3.257 RESID 112 (R): HA 3.901 3.901 4.161 -0.260 RESID 112 (R): CA 57.315 57.315 56.922 0.393 RESID 112 (R): CB 26.240 26.240 26.913 -0.673 RESID 112 (R): H 7.660 7.660 8.157 -0.497 RESID 113 (R): N 114.996 114.996 118.434 -3.438 RESID 113 (R): HA 4.250 4.250 4.404 -0.154 RESID 113 (R): CA 55.654 55.654 56.492 -0.839 RESID 113 (R): CB 33.122 33.122 32.395 0.727 RESID 113 (R): H 8.149 8.149 7.901 0.248 RESID 114 (I): N 112.019 112.019 110.191 1.828 RESID 114 (I): HA 4.874 4.874 4.703 0.171 RESID 114 (I): CA 56.602 56.602 58.988 -2.386 RESID 114 (I): CB 42.400 42.400 41.773 0.627 RESID 114 (I): H 6.810 6.810 7.386 -0.576 RESID 115 (R): N 122.894 122.894 118.537 4.357 RESID 115 (R): HA 4.357 4.357 4.706 -0.349 RESID 115 (R): CA 54.112 54.112 54.187 -0.075 RESID 115 (R): CB 33.058 33.058 34.269 -1.211 RESID 115 (R): H 8.822 8.822 8.372 0.450 RESID 116 (E): N 118.962 118.962 119.163 -0.201 RESID 116 (E): HA 5.315 5.315 4.973 0.342 RESID 116 (E): CA 53.102 53.102 54.895 -1.793 RESID 116 (E): CB 34.934 34.934 32.383 2.551 RESID 116 (E): H 8.329 8.329 8.493 -0.164 RESID 117 (E): N 124.627 124.627 124.882 -0.255 RESID 117 (E): HA 4.531 4.531 4.657 -0.126 RESID 117 (E): CA 55.112 55.112 55.272 -0.160 RESID 117 (E): CB 33.333 33.333 32.095 1.238 RESID 117 (E): H 9.028 9.028 8.766 0.262 RESID 118 (R): N 127.916 127.916 128.881 -0.965 RESID 118 (R): HA 4.612 4.612 4.287 0.325 RESID 118 (R): CA 55.793 55.793 55.651 0.141 RESID 118 (R): CB 30.141 30.141 28.927 1.214 RESID 118 (R): H 8.952 8.952 8.742 0.210 RESID 119 (C): N 126.785 126.785 128.010 -1.225 RESID 119 (C): HA 4.658 4.658 4.640 0.018 RESID 119 (C): CA 56.448 56.448 57.942 -1.494 RESID 119 (C): CB 28.192 28.192 27.259 0.933 RESID 119 (C): H 8.831 8.831 8.214 0.617 RESID 120 (G): N 117.456 117.456 114.318 3.138 RESID 120 (G): CA 44.512 44.512 45.253 -0.741 RESID 120 (G): H 8.873 8.873 8.254 0.619 RESID 122 (L): N 121.777 121.777 119.439 2.338 RESID 122 (L): HA 4.438 4.438 4.559 -0.121 RESID 122 (L): CA 53.609 53.609 53.238 0.371 RESID 122 (L): CB 44.979 44.979 44.770 0.209 RESID 122 (L): H 7.270 7.270 7.297 -0.027 RESID 123 (T): N 118.668 118.668 114.056 4.612 RESID 123 (T): HA 4.407 4.407 4.653 -0.246 RESID 123 (T): CA 61.769 61.769 61.889 -0.120 RESID 123 (T): CB 69.263 69.263 70.867 -1.604 RESID 123 (T): H 7.649 7.649 7.947 -0.298 RESID 124 (F): N 125.265 125.265 123.572 1.693 RESID 124 (F): HA 4.271 4.271 5.598 -1.327 RESID 124 (F): CA 56.587 56.587 55.583 1.004 RESID 124 (F): CB 42.028 42.028 42.386 -0.358 RESID 124 (F): H 8.553 8.553 8.607 -0.054 RESID 125 (Y): N 118.544 118.544 115.733 2.811 RESID 125 (Y): HA 5.286 5.286 5.138 0.148 RESID 125 (Y): CA 55.750 55.750 57.151 -1.401 RESID 125 (Y): CB 40.118 40.118 41.383 -1.265 RESID 125 (Y): H 8.616 8.616 9.066 -0.450 RESID 126 (Y): N 115.848 115.848 118.583 -2.735 RESID 126 (Y): HA 5.260 5.260 5.620 -0.360 RESID 126 (Y): CA 53.928 53.928 53.221 0.708 RESID 126 (Y): CB 37.942 37.942 39.817 -1.875 RESID 126 (Y): H 8.357 8.357 8.134 0.223 RESID 127 (P): HA 4.622 4.622 4.467 0.155 RESID 127 (P): CA 62.929 62.929 62.839 0.090 RESID 128 (G): N 108.039 108.039 112.596 -4.557 RESID 128 (G): CA 44.707 44.707 45.633 -0.926 RESID 128 (G): H 7.730 7.730 8.415 -0.685 RESID 129 (S): N 114.228 114.228 118.075 -3.847 RESID 129 (S): HA 4.438 4.438 4.363 0.075 RESID 129 (S): CA 57.566 57.566 58.913 -1.347 RESID 129 (S): CB 63.772 63.772 64.477 -0.705 RESID 129 (S): H 8.102 8.102 8.387 -0.285 N HA C CA CB H RESID 4 (I): 1.495 -0.484 ----- 1.608 -1.252 0.041 RESID 5 (R): 1.468 0.315 ----- -2.510 -0.131 -0.276 RESID 6 (I): 3.531 -0.408 ----- 1.203 -0.757 0.552 RESID 7 (V): 7.186 -0.391 ----- -0.269 -1.327 1.030 RESID 9 (Q): 1.802 -0.269 ----- -0.399 0.835 0.036 RESID 10 (I): 9.392 -0.470 ----- 0.437 -2.519 1.806 RESID 11 (T): ----- -0.040 ----- -0.044 0.825 ----- RESID 12 (D): 0.616 -0.259 ----- 0.103 0.276 0.098 RESID 13 (E): -0.374 -0.332 ----- 1.251 -0.423 -0.138 RESID 14 (E): 1.611 -0.415 ----- 1.474 0.897 -0.140 RESID 15 (F): 0.726 -0.413 ----- -0.340 0.487 -0.131 RESID 16 (K): -1.015 -0.087 ----- 0.410 1.527 0.061 RESID 17 (T): -5.667 0.032 ----- -1.630 0.839 -0.312 RESID 18 (I): 2.010 -1.016 ----- 1.453 -1.413 -0.152 RESID 20 (K): 2.381 -0.212 ----- 0.446 0.109 -0.114 RESID 21 (Y): -2.032 0.027 ----- -1.373 -1.617 -0.075 RESID 22 (Q): 3.063 -0.399 ----- 0.032 -0.295 -1.152 RESID 23 (L): 0.586 -0.167 ----- -0.171 1.250 -0.542 RESID 24 (G): -3.852 ----- ----- 0.277 ----- -0.771 RESID 25 (R): 3.338 -0.392 ----- 0.163 -1.269 0.769 RESID 26 (L): -0.593 -0.315 ----- 1.404 -0.705 0.530 RESID 27 (T): 0.434 0.241 ----- -2.471 ----- -0.878 RESID 28 (L): 1.926 -0.301 ----- -1.180 -1.659 0.399 RESID 29 (E): -1.529 -0.049 ----- 0.334 -0.303 -0.245 RESID 30 (M): 1.272 -0.280 ----- 0.000 -0.893 0.041 RESID 31 (M): -0.390 -0.178 ----- -0.051 0.014 0.154 RESID 32 (N): -2.595 0.586 ----- -2.580 -1.579 0.149 RESID 33 (E): 6.193 0.049 ----- 0.832 -0.270 0.036 RESID 34 (I): -1.839 -0.091 ----- 0.716 0.226 0.044 RESID 35 (V): 0.893 -0.095 ----- 0.157 0.819 0.191 RESID 36 (S): -1.686 0.053 ----- -0.182 -0.621 0.318 RESID 37 (K): -2.738 0.177 ----- -1.568 -1.819 -0.725 RESID 38 (M): 0.155 -0.761 ----- 1.461 -0.028 -0.178 RESID 39 (D): 0.290 -0.242 ----- 1.593 2.520 0.651 RESID 40 (D): -3.489 -0.132 ----- 0.307 0.621 0.784 RESID 41 (F): -0.060 -0.033 ----- 2.245 0.959 0.505 RESID 42 (L): -1.585 -0.121 ----- 0.129 0.547 0.204 RESID 43 (M): 2.752 -0.112 ----- -1.309 -1.789 1.038 RESID 44 (K): 3.188 -0.172 ----- 0.184 -0.573 -0.086 RESID 46 (S): -0.241 -0.348 ----- -0.121 -0.268 0.348 RESID 47 (K): -1.002 -0.246 ----- 0.650 0.097 0.197 RESID 48 (I): 1.882 -0.409 ----- 2.121 -0.402 0.467 RESID 49 (L): 0.059 0.004 ----- 0.800 0.023 1.129 RESID 50 (G): -3.094 ----- ----- -0.198 ----- -0.029 RESID 51 (K): 0.930 -0.014 ----- 0.538 1.205 -0.489 RESID 52 (T): -0.844 -0.182 ----- -0.380 -0.824 0.429 RESID 53 (N): -1.797 -0.197 ----- 0.947 -0.062 -0.009 RESID 54 (K): -0.698 0.008 ----- -0.401 0.100 -0.028 RESID 55 (Q): -0.769 -0.099 ----- -0.313 0.852 -0.109 RESID 56 (L): -1.592 0.182 ----- -0.187 0.820 -0.675 RESID 57 (T): -3.917 -0.179 ----- -0.624 0.088 0.576 RESID 58 (R): -0.463 -0.197 ----- 0.249 -0.142 -0.099 RESID 59 (S): 0.263 -0.130 ----- -0.629 -0.731 -0.330 RESID 60 (D): 1.997 -0.509 ----- -0.500 1.617 -0.619 RESID 61 (R): -2.899 -0.364 ----- -0.177 -0.999 -0.119 RESID 62 (E): -1.973 -0.196 ----- -0.500 0.469 -1.078 RESID 63 (V): -0.698 -0.375 ----- -0.301 -1.028 -0.357 RESID 64 (L): -0.497 -0.521 ----- -0.872 0.700 -0.039 RESID 65 (D): 0.846 0.041 ----- -0.373 -1.098 -0.268 RESID 66 (N): 1.374 0.009 ----- 0.418 -0.785 -0.226 RESID 67 (W): 0.772 0.400 ----- -2.418 -0.743 0.134 RESID 68 (R): 1.653 2.005 ----- -0.199 -0.907 0.575 RESID 69 (E): 1.054 0.198 ----- 0.592 0.694 1.339 RESID 70 (L): -0.334 -0.045 ----- 0.298 0.275 -0.019 RESID 71 (E): -0.444 -0.423 ----- 0.343 0.185 0.619 RESID 72 (M): 4.059 -0.331 ----- 0.568 -1.100 0.555 RESID 73 (K): 1.370 -0.272 ----- 1.360 -0.221 0.389 RESID 74 (A): -0.230 -0.253 ----- 0.730 -0.268 0.041 RESID 75 (R): -3.862 -0.138 ----- 0.261 -0.998 -0.584 RESID 76 (K): -3.122 -0.191 ----- -0.296 -1.966 0.031 RESID 77 (R): -5.127 -0.358 ----- -0.109 1.148 -0.542 RESID 78 (L): ----- 0.047 ----- ----- ----- ----- RESID 80 (T): -2.621 0.120 ----- -1.981 -2.588 -0.831 RESID 81 (T): -2.534 -0.286 ----- -1.331 -1.486 -0.781 RESID 82 (L): 3.010 -0.324 ----- -0.994 -1.855 0.980 RESID 83 (F): -3.135 0.144 ----- -0.471 1.242 -0.573 RESID 84 (F): -2.722 0.103 ----- -1.997 -1.465 0.549 RESID 85 (I): -1.433 0.116 ----- 0.212 -0.644 1.158 RESID 86 (E): 1.610 -0.405 ----- 1.188 -0.808 1.360 RESID 87 (T): -3.668 -0.498 ----- -0.654 -0.790 -0.712 RESID 88 (D): 0.153 -0.727 ----- 1.900 -1.285 -0.118 RESID 89 (I): -5.939 -0.568 ----- -4.269 -3.312 -0.933 RESID 90 (R): -3.289 -0.627 ----- 1.053 0.564 -0.873 RESID 92 (M): -2.982 -0.254 ----- -0.598 -0.160 -0.295 RESID 93 (L): -2.031 0.362 ----- -4.651 0.865 -0.420 RESID 94 (Q): 5.440 -0.238 ----- 0.920 -2.461 0.441 RESID 95 (D): -3.346 -0.505 ----- 1.545 -0.649 -0.040 RESID 96 (R): -3.453 -0.296 ----- 1.181 0.434 0.290 RESID 97 (L): -2.465 0.149 ----- -0.695 1.285 0.365 RESID 98 (R): 3.343 -0.178 ----- 5.817 -0.702 0.140 RESID 100 (S): -5.420 -0.032 ----- 0.279 -0.756 -1.060 RESID 101 (F): -0.451 -0.350 ----- 1.687 -0.099 -0.365 RESID 102 (A): -1.081 -0.236 ----- -0.107 0.040 -0.290 RESID 103 (K): -0.464 -0.243 ----- -0.870 -1.261 -0.921 RESID 104 (A): -1.678 -0.603 ----- 0.398 -1.507 0.157 RESID 105 (I): -4.461 -0.491 ----- -1.191 -2.222 -1.655 RESID 106 (P): ----- -0.417 ----- 0.302 0.069 ----- RESID 107 (C): -0.595 -0.544 ----- -0.126 -1.585 -1.280 RESID 108 (L): ----- -0.233 ----- ----- ----- ----- RESID 109 (R): 2.040 0.215 ----- -0.587 0.406 0.633 RESID 110 (H): 2.792 -0.305 ----- 2.281 0.931 0.140 RESID 111 (I): -5.898 0.097 ----- -0.678 -2.682 -0.536 RESID 112 (R): -3.257 -0.260 ----- 0.393 -0.673 -0.497 RESID 113 (R): -3.438 -0.154 ----- -0.839 0.727 0.248 RESID 114 (I): 1.828 0.171 ----- -2.386 0.627 -0.576 RESID 115 (R): 4.357 -0.349 ----- -0.075 -1.211 0.450 RESID 116 (E): -0.201 0.342 ----- -1.793 2.551 -0.164 RESID 117 (E): -0.255 -0.126 ----- -0.160 1.238 0.262 RESID 118 (R): -0.965 0.325 ----- 0.141 1.214 0.210 RESID 119 (C): -1.225 0.018 ----- -1.494 0.933 0.617 RESID 120 (G): 3.138 ----- ----- -0.741 ----- 0.619 RESID 122 (L): 2.338 -0.121 ----- 0.371 0.209 -0.027 RESID 123 (T): 4.612 -0.246 ----- -0.120 -1.604 -0.298 RESID 124 (F): 1.693 -1.327 ----- 1.004 -0.358 -0.054 RESID 125 (Y): 2.811 0.148 ----- -1.401 -1.265 -0.450 RESID 126 (Y): -2.735 -0.360 ----- 0.708 -1.875 0.223 RESID 127 (P): ----- 0.155 ----- 0.090 ----- ----- RESID 128 (G): -4.557 ----- ----- -0.926 ----- -0.685 RESID 129 (S): -3.847 0.075 ----- -1.347 -0.705 -0.285 DATA CS_STAT_INFO N RMS: 2.806 ppm Count: 115 Average Difference: 0.284 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 124 Average Difference: 0.150 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 118 Average Difference: 0.061 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 112 Average Difference: 0.315 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 115 Average Difference: 0.011 +/- 0.588 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 121.603 -0.840 RESID 3 (D): HA 4.487 4.487 4.496 -0.009 RESID 3 (D): CA 54.131 54.131 54.760 -0.629 RESID 3 (D): CB 40.887 40.887 41.371 -0.484 RESID 3 (D): H 8.327 8.327 8.481 -0.154 RESID 4 (I): N 121.147 121.147 116.811 4.336 RESID 4 (I): HA 4.045 4.045 4.461 -0.416 RESID 4 (I): CA 60.723 60.723 59.369 1.354 RESID 4 (I): CB 38.460 38.460 39.786 -1.326 RESID 4 (I): H 7.971 7.971 8.070 -0.099 RESID 5 (R): N 123.685 123.685 122.043 1.642 RESID 5 (R): HA 4.471 4.471 4.174 0.297 RESID 5 (R): CA 54.419 54.419 57.146 -2.727 RESID 5 (R): CB 30.142 30.142 30.245 -0.103 RESID 5 (R): H 8.067 8.067 8.439 -0.372 RESID 6 (I): N 124.881 124.881 121.572 3.309 RESID 6 (I): HA 3.783 3.783 4.148 -0.365 RESID 6 (I): CA 63.441 63.441 62.212 1.229 RESID 6 (I): CB 38.184 38.184 39.157 -0.974 RESID 6 (I): H 9.083 9.083 8.572 0.511 RESID 7 (V): N 120.527 120.527 112.930 7.597 RESID 7 (V): HA 4.091 4.091 4.507 -0.416 RESID 7 (V): CA 58.665 58.665 58.794 -0.129 RESID 7 (V): CB 31.692 31.692 33.145 -1.453 RESID 7 (V): H 9.067 9.067 8.243 0.824 RESID 9 (Q): N 120.479 120.479 117.780 2.699 RESID 9 (Q): HA 3.860 3.860 4.188 -0.328 RESID 9 (Q): CA 55.899 55.899 56.948 -1.049 RESID 9 (Q): CB 29.822 29.822 29.046 0.776 RESID 9 (Q): H 8.305 8.305 8.480 -0.175 RESID 10 (I): N 125.746 125.746 118.938 6.808 RESID 10 (I): HA 4.050 4.050 4.451 -0.401 RESID 10 (I): CA 60.287 60.287 60.011 0.276 RESID 10 (I): CB 37.150 37.150 38.499 -1.349 RESID 10 (I): H 10.040 10.040 8.267 1.773 RESID 11 (T): HA 4.459 4.459 4.359 0.100 RESID 11 (T): CA 60.124 60.124 61.162 -1.038 RESID 11 (T): CB 71.036 71.036 69.798 1.238 RESID 12 (D): N 121.634 121.634 121.184 0.450 RESID 12 (D): HA 4.233 4.233 4.375 -0.142 RESID 12 (D): CA 57.791 57.791 57.535 0.256 RESID 12 (D): CB 40.845 40.845 40.284 0.561 RESID 12 (D): H 8.892 8.892 8.733 0.159 RESID 13 (E): N 117.207 117.207 118.111 -0.904 RESID 13 (E): HA 3.849 3.849 4.065 -0.216 RESID 13 (E): CA 59.683 59.683 58.860 0.823 RESID 13 (E): CB 29.155 29.155 29.347 -0.192 RESID 13 (E): H 8.421 8.421 8.726 -0.305 RESID 14 (E): N 118.579 118.579 116.138 2.441 RESID 14 (E): HA 3.977 3.977 4.408 -0.431 RESID 14 (E): CA 58.493 58.493 56.839 1.654 RESID 14 (E): CB 31.415 31.415 30.046 1.369 RESID 14 (E): H 7.647 7.647 7.772 -0.125 RESID 15 (F): N 122.867 122.867 122.478 0.389 RESID 15 (F): HA 3.845 3.845 4.308 -0.463 RESID 15 (F): CA 61.006 61.006 60.655 0.351 RESID 15 (F): CB 39.857 39.857 39.450 0.407 RESID 15 (F): H 8.823 8.823 7.981 0.842 RESID 16 (K): N 115.192 115.192 118.691 -3.499 RESID 16 (K): HA 3.963 3.963 4.174 -0.211 RESID 16 (K): CA 58.086 58.086 58.699 -0.613 RESID 16 (K): CB 32.608 32.608 31.860 0.748 RESID 16 (K): H 7.742 7.742 8.684 -0.942 RESID 17 (T): N 108.709 108.709 114.637 -5.928 RESID 17 (T): HA 4.269 4.269 4.270 -0.001 RESID 17 (T): CA 61.767 61.767 63.339 -1.572 RESID 17 (T): CB 69.956 69.956 69.496 0.460 RESID 17 (T): H 7.518 7.518 7.642 -0.124 RESID 18 (I): N 124.707 124.707 119.592 5.115 RESID 18 (I): HA 3.612 3.612 4.618 -1.006 RESID 18 (I): CA 59.401 59.401 57.189 2.212 RESID 18 (I): CB 38.283 38.283 38.509 -0.226 RESID 18 (I): H 7.063 7.063 7.103 -0.040 RESID 20 (K): N 124.646 124.646 117.511 7.135 RESID 20 (K): HA 3.709 3.709 3.840 -0.131 RESID 20 (K): CA 59.180 59.180 59.011 0.169 RESID 20 (K): CB 31.439 31.439 31.133 0.306 RESID 20 (K): H 8.639 8.639 8.456 0.183 RESID 21 (Y): N 115.093 115.093 117.588 -2.495 RESID 21 (Y): HA 4.314 4.314 4.331 -0.017 RESID 21 (Y): CA 58.914 58.914 59.516 -0.602 RESID 21 (Y): CB 36.177 36.177 37.369 -1.192 RESID 21 (Y): H 7.897 7.897 7.626 0.271 RESID 22 (Q): N 119.745 119.745 116.372 3.373 RESID 22 (Q): HA 3.926 3.926 4.405 -0.479 RESID 22 (Q): CA 56.606 56.606 56.658 -0.052 RESID 22 (Q): CB 29.465 29.465 30.509 -1.044 RESID 22 (Q): H 6.759 6.759 8.105 -1.346 RESID 23 (L): N 118.619 118.619 116.214 2.405 RESID 23 (L): HA 3.852 3.852 4.213 -0.361 RESID 23 (L): CA 56.569 56.569 56.276 0.293 RESID 23 (L): CB 43.590 43.590 42.396 1.194 RESID 23 (L): H 7.115 7.115 8.149 -1.034 RESID 24 (G): N 103.606 103.606 107.155 -3.549 RESID 24 (G): CA 46.923 46.923 46.562 0.361 RESID 24 (G): H 7.541 7.541 8.095 -0.554 RESID 25 (R): N 126.033 126.033 120.243 5.790 RESID 25 (R): HA 4.280 4.280 4.448 -0.168 RESID 25 (R): CA 55.373 55.373 55.685 -0.312 RESID 25 (R): CB 29.946 29.946 31.761 -1.815 RESID 25 (R): H 8.850 8.850 7.996 0.854 RESID 26 (L): N 121.287 121.287 119.642 1.645 RESID 26 (L): HA 4.258 4.258 4.443 -0.185 RESID 26 (L): CA 56.596 56.596 54.650 1.946 RESID 26 (L): CB 42.745 42.745 43.697 -0.952 RESID 26 (L): H 8.017 8.017 7.699 0.318 RESID 27 (T): N 110.943 110.943 109.780 1.163 RESID 27 (T): HA 4.626 4.626 4.776 -0.150 RESID 27 (T): CA 58.272 58.272 60.255 -1.983 RESID 27 (T): H 7.129 7.129 7.749 -0.620 RESID 28 (L): N 124.601 124.601 122.886 1.715 RESID 28 (L): HA 3.227 3.227 3.758 -0.531 RESID 28 (L): CA 57.834 57.834 58.720 -0.886 RESID 28 (L): CB 39.912 39.912 41.447 -1.535 RESID 28 (L): H 8.404 8.404 7.937 0.467 RESID 29 (E): N 117.021 117.021 118.969 -1.948 RESID 29 (E): HA 3.886 3.886 3.964 -0.078 RESID 29 (E): CA 59.967 59.967 59.626 0.341 RESID 29 (E): CB 28.813 28.813 29.186 -0.373 RESID 29 (E): H 8.361 8.361 8.695 -0.334 RESID 30 (M): N 119.159 119.159 117.318 1.841 RESID 30 (M): HA 3.999 3.999 4.402 -0.403 RESID 30 (M): CA 58.946 58.946 57.873 1.073 RESID 30 (M): CB 31.941 31.941 32.096 -0.155 RESID 30 (M): H 7.541 7.541 7.471 0.070 RESID 31 (M): N 117.316 117.316 118.096 -0.780 RESID 31 (M): HA 3.833 3.833 3.940 -0.107 RESID 31 (M): CA 58.966 58.966 59.757 -0.791 RESID 31 (M): CB 32.253 32.253 32.374 -0.121 RESID 31 (M): H 8.310 8.310 8.264 0.046 RESID 32 (N): N 116.639 116.639 118.987 -2.348 RESID 32 (N): HA 4.958 4.958 4.372 0.586 RESID 32 (N): CA 54.275 54.275 57.048 -2.773 RESID 32 (N): CB 36.915 36.915 38.684 -1.769 RESID 32 (N): H 8.728 8.728 8.656 0.072 RESID 33 (E): N 125.338 125.338 118.863 6.475 RESID 33 (E): HA 4.186 4.186 4.171 0.015 RESID 33 (E): CA 59.511 59.511 58.645 0.866 RESID 33 (E): CB 29.228 29.228 29.360 -0.132 RESID 33 (E): H 7.918 7.918 7.926 -0.008 RESID 34 (I): N 119.962 119.962 121.562 -1.600 RESID 34 (I): HA 3.471 3.471 3.609 -0.138 RESID 34 (I): CA 65.794 65.794 65.114 0.680 RESID 34 (I): CB 37.922 37.922 38.043 -0.121 RESID 34 (I): H 7.576 7.576 7.358 0.218 RESID 35 (V): N 119.021 119.021 118.375 0.646 RESID 35 (V): HA 3.575 3.575 3.803 -0.228 RESID 35 (V): CA 66.145 66.145 65.798 0.347 RESID 35 (V): CB 31.499 31.499 30.839 0.660 RESID 35 (V): H 8.657 8.657 8.597 0.060 RESID 36 (S): N 114.977 114.977 116.144 -1.167 RESID 36 (S): HA 4.171 4.171 4.245 -0.074 RESID 36 (S): CA 61.604 61.604 61.595 0.009 RESID 36 (S): CB 62.415 62.415 63.134 -0.719 RESID 36 (S): H 8.175 8.175 7.883 0.292 RESID 37 (K): N 119.000 119.000 122.076 -3.076 RESID 37 (K): HA 4.177 4.177 4.057 0.120 RESID 37 (K): CA 57.155 57.155 59.177 -2.022 RESID 37 (K): CB 30.380 30.380 32.315 -1.935 RESID 37 (K): H 7.283 7.283 7.684 -0.401 RESID 38 (M): N 119.061 119.061 117.048 2.013 RESID 38 (M): HA 3.430 3.430 3.920 -0.490 RESID 38 (M): CA 59.676 59.676 59.555 0.121 RESID 38 (M): CB 31.961 31.961 32.274 -0.313 RESID 38 (M): H 7.740 7.740 7.940 -0.200 RESID 39 (D): N 118.445 118.445 119.269 -0.824 RESID 39 (D): HA 4.090 4.090 4.519 -0.429 RESID 39 (D): CA 58.773 58.773 57.549 1.224 RESID 39 (D): CB 43.142 43.142 40.576 2.566 RESID 39 (D): H 8.603 8.603 8.046 0.557 RESID 40 (D): N 117.427 117.427 120.027 -2.600 RESID 40 (D): HA 4.189 4.189 4.431 -0.242 RESID 40 (D): CA 57.327 57.327 57.471 -0.144 RESID 40 (D): CB 41.041 41.041 40.793 0.248 RESID 40 (D): H 8.397 8.397 7.396 1.001 RESID 41 (F): N 119.507 119.507 121.636 -2.129 RESID 41 (F): HA 3.971 3.971 4.410 -0.439 RESID 41 (F): CA 62.162 62.162 60.215 1.947 RESID 41 (F): CB 39.498 39.498 39.134 0.364 RESID 41 (F): H 8.248 8.248 7.951 0.297 RESID 42 (L): N 118.072 118.072 120.457 -2.385 RESID 42 (L): HA 3.725 3.725 3.957 -0.232 RESID 42 (L): CA 57.168 57.168 57.640 -0.472 RESID 42 (L): CB 41.649 41.649 41.308 0.341 RESID 42 (L): H 8.203 8.203 8.271 -0.068 RESID 43 (M): N 121.878 121.878 118.833 3.045 RESID 43 (M): HA 4.063 4.063 4.098 -0.035 RESID 43 (M): CA 57.664 57.664 59.156 -1.492 RESID 43 (M): CB 30.833 30.833 32.623 -1.790 RESID 43 (M): H 9.073 9.073 8.183 0.890 RESID 44 (K): N 122.276 122.276 118.666 3.610 RESID 44 (K): HA 3.865 3.865 4.101 -0.236 RESID 44 (K): CA 59.484 59.484 59.399 0.085 RESID 44 (K): CB 31.525 31.525 32.127 -0.602 RESID 44 (K): H 7.678 7.678 7.955 -0.277 RESID 46 (S): N 113.504 113.504 113.234 0.270 RESID 46 (S): HA 3.744 3.744 4.139 -0.395 RESID 46 (S): CA 61.358 61.358 61.135 0.223 RESID 46 (S): CB 62.674 62.674 63.010 -0.336 RESID 46 (S): H 8.467 8.467 7.848 0.619 RESID 47 (K): N 120.235 120.235 120.665 -0.430 RESID 47 (K): HA 3.955 3.955 4.176 -0.221 RESID 47 (K): CA 58.814 58.814 58.479 0.335 RESID 47 (K): CB 32.013 32.013 31.895 0.118 RESID 47 (K): H 7.659 7.659 7.476 0.183 RESID 48 (I): N 120.699 120.699 118.864 1.835 RESID 48 (I): HA 3.465 3.465 3.901 -0.436 RESID 48 (I): CA 66.092 66.092 63.919 2.173 RESID 48 (I): CB 37.947 37.947 38.486 -0.539 RESID 48 (I): H 7.803 7.803 7.351 0.452 RESID 49 (L): N 118.686 118.686 118.410 0.276 RESID 49 (L): HA 4.065 4.065 4.093 -0.028 RESID 49 (L): CA 57.114 57.114 56.576 0.538 RESID 49 (L): CB 41.593 41.593 41.651 -0.058 RESID 49 (L): H 8.671 8.671 7.583 1.088 RESID 50 (G): N 103.264 103.264 105.245 -1.981 RESID 50 (G): CA 44.546 44.546 44.904 -0.358 RESID 50 (G): H 7.422 7.422 7.728 -0.306 RESID 51 (K): N 121.616 121.616 121.135 0.481 RESID 51 (K): HA 4.270 4.270 4.331 -0.061 RESID 51 (K): CA 57.328 57.328 56.452 0.876 RESID 51 (K): CB 34.176 34.176 32.596 1.580 RESID 51 (K): H 7.227 7.227 7.550 -0.323 RESID 52 (T): N 112.472 112.472 109.360 3.112 RESID 52 (T): HA 4.363 4.363 4.609 -0.246 RESID 52 (T): CA 60.280 60.280 59.280 1.000 RESID 52 (T): CB 69.989 69.989 71.952 -1.963 RESID 52 (T): H 8.298 8.298 7.779 0.519 RESID 53 (N): N 118.660 118.660 118.552 0.108 RESID 53 (N): HA 4.263 4.263 4.486 -0.223 RESID 53 (N): CA 56.566 56.566 55.532 1.034 RESID 53 (N): CB 38.190 38.190 37.745 0.445 RESID 53 (N): H 8.739 8.739 8.831 -0.092 RESID 54 (K): N 116.241 116.241 117.966 -1.725 RESID 54 (K): HA 4.084 4.084 4.175 -0.091 RESID 54 (K): CA 57.551 57.551 57.954 -0.403 RESID 54 (K): CB 32.378 32.378 32.256 0.122 RESID 54 (K): H 7.949 7.949 7.628 0.321 RESID 55 (Q): N 116.389 116.389 117.672 -1.283 RESID 55 (Q): HA 4.183 4.183 4.333 -0.150 RESID 55 (Q): CA 55.621 55.621 55.750 -0.129 RESID 55 (Q): CB 30.523 30.523 29.748 0.775 RESID 55 (Q): H 7.492 7.492 7.574 -0.082 RESID 56 (L): N 120.014 120.014 121.452 -1.438 RESID 56 (L): HA 4.447 4.447 4.233 0.214 RESID 56 (L): CA 55.325 55.325 55.947 -0.621 RESID 56 (L): CB 43.024 43.024 42.351 0.673 RESID 56 (L): H 7.137 7.137 8.193 -1.056 RESID 57 (T): N 115.673 115.673 115.515 0.158 RESID 57 (T): HA 4.491 4.491 4.630 -0.139 RESID 57 (T): CA 59.638 59.638 59.528 0.110 RESID 57 (T): CB 71.233 71.233 71.095 0.138 RESID 57 (T): H 8.986 8.986 7.921 1.065 RESID 58 (R): N 121.180 121.180 120.527 0.653 RESID 58 (R): HA 3.877 3.877 4.038 -0.161 RESID 58 (R): CA 59.817 59.817 59.451 0.366 RESID 58 (R): CB 29.331 29.331 29.774 -0.443 RESID 58 (R): H 8.783 8.783 8.859 -0.076 RESID 59 (S): N 113.863 113.863 113.757 0.106 RESID 59 (S): HA 4.116 4.116 4.188 -0.072 RESID 59 (S): CA 60.988 60.988 61.684 -0.696 RESID 59 (S): CB 62.156 62.156 62.592 -0.436 RESID 59 (S): H 8.198 8.198 8.253 -0.055 RESID 60 (D): N 122.780 122.780 121.351 1.429 RESID 60 (D): HA 4.052 4.052 4.567 -0.515 RESID 60 (D): CA 56.538 56.538 56.392 0.146 RESID 60 (D): CB 41.978 41.978 41.043 0.935 RESID 60 (D): H 7.623 7.623 7.576 0.047 RESID 61 (R): N 117.219 117.219 119.536 -2.317 RESID 61 (R): HA 3.719 3.719 4.082 -0.363 RESID 61 (R): CA 59.537 59.537 59.610 -0.073 RESID 61 (R): CB 29.604 29.604 30.508 -0.904 RESID 61 (R): H 7.966 7.966 7.880 0.086 RESID 62 (E): N 118.341 118.341 120.332 -1.991 RESID 62 (E): HA 3.942 3.942 4.089 -0.147 RESID 62 (E): CA 59.036 59.036 59.404 -0.368 RESID 62 (E): CB 29.483 29.483 28.936 0.547 RESID 62 (E): H 7.556 7.556 8.382 -0.826 RESID 63 (V): N 116.650 116.650 117.051 -0.401 RESID 63 (V): HA 3.581 3.581 3.540 0.041 RESID 63 (V): CA 64.617 64.617 64.381 0.236 RESID 63 (V): CB 30.281 30.281 30.629 -0.348 RESID 63 (V): H 7.398 7.398 7.554 -0.156 RESID 64 (L): N 121.502 121.502 121.613 -0.111 RESID 64 (L): HA 3.708 3.708 4.369 -0.661 RESID 64 (L): CA 57.867 57.867 58.615 -0.748 RESID 64 (L): CB 41.936 41.936 41.229 0.707 RESID 64 (L): H 7.889 7.889 7.887 0.002 RESID 65 (D): N 119.200 119.200 118.624 0.576 RESID 65 (D): HA 4.392 4.392 4.400 -0.008 RESID 65 (D): CA 57.262 57.262 57.858 -0.596 RESID 65 (D): CB 39.725 39.725 40.809 -1.084 RESID 65 (D): H 7.846 7.846 8.008 -0.162 RESID 66 (N): N 120.252 120.252 119.419 0.833 RESID 66 (N): HA 4.503 4.503 4.687 -0.184 RESID 66 (N): CA 56.090 56.090 55.968 0.122 RESID 66 (N): CB 38.019 38.019 38.773 -0.754 RESID 66 (N): H 7.480 7.480 7.689 -0.209 RESID 67 (W): N 122.830 122.830 121.708 1.122 RESID 67 (W): HA 4.499 4.499 4.608 -0.109 RESID 67 (W): CA 58.287 58.287 61.025 -2.738 RESID 67 (W): CB 28.064 28.064 29.023 -0.959 RESID 67 (W): H 8.730 8.730 8.552 0.178 RESID 68 (R): N 120.279 120.279 118.208 2.071 RESID 68 (R): HA 4.843 4.843 4.440 0.403 RESID 68 (R): CA 58.177 58.177 59.216 -1.039 RESID 68 (R): CB 28.306 28.306 29.829 -1.523 RESID 68 (R): H 7.976 7.976 8.188 -0.212 RESID 69 (E): N 121.656 121.656 121.815 -0.159 RESID 69 (E): HA 4.282 4.282 4.219 0.063 RESID 69 (E): CA 59.305 59.305 59.279 0.027 RESID 69 (E): CB 29.982 29.982 29.731 0.251 RESID 69 (E): H 8.676 8.676 7.849 0.827 RESID 70 (L): N 120.066 120.066 118.083 1.983 RESID 70 (L): HA 4.135 4.135 4.235 -0.100 RESID 70 (L): CA 58.001 58.001 58.266 -0.265 RESID 70 (L): CB 42.370 42.370 41.461 0.909 RESID 70 (L): H 7.963 7.963 8.383 -0.420 RESID 71 (E): N 118.326 118.326 119.925 -1.599 RESID 71 (E): HA 3.565 3.565 4.263 -0.698 RESID 71 (E): CA 59.318 59.318 59.353 -0.035 RESID 71 (E): CB 30.170 30.170 29.923 0.247 RESID 71 (E): H 8.278 8.278 8.381 -0.103 RESID 72 (M): N 117.881 117.881 116.158 1.723 RESID 72 (M): HA 4.163 4.163 4.640 -0.477 RESID 72 (M): CA 57.906 57.906 57.819 0.087 RESID 72 (M): CB 32.006 32.006 33.131 -1.125 RESID 72 (M): H 7.966 7.966 7.804 0.162 RESID 73 (K): N 119.844 119.844 120.699 -0.855 RESID 73 (K): HA 4.057 4.057 4.211 -0.154 RESID 73 (K): CA 58.117 58.117 58.440 -0.323 RESID 73 (K): CB 32.393 32.393 32.327 0.066 RESID 73 (K): H 7.959 7.959 8.047 -0.088 RESID 74 (A): N 120.588 120.588 119.660 0.928 RESID 74 (A): HA 4.017 4.017 4.338 -0.321 RESID 74 (A): CA 53.110 53.110 52.141 0.969 RESID 74 (A): CB 18.496 18.496 19.201 -0.705 RESID 74 (A): H 7.504 7.504 7.564 -0.060 RESID 75 (R): N 111.895 111.895 114.513 -2.618 RESID 75 (R): HA 3.805 3.805 3.944 -0.139 RESID 75 (R): CA 57.373 57.373 57.333 0.040 RESID 75 (R): CB 27.396 27.396 27.526 -0.130 RESID 75 (R): H 7.550 7.550 7.419 0.131 RESID 76 (K): N 114.585 114.585 118.767 -4.182 RESID 76 (K): HA 4.114 4.114 4.415 -0.301 RESID 76 (K): CA 55.502 55.502 54.958 0.544 RESID 76 (K): CB 32.276 32.276 35.322 -3.046 RESID 76 (K): H 7.810 7.810 7.859 -0.049 RESID 77 (R): N 119.199 119.199 125.286 -6.087 RESID 77 (R): HA 4.048 4.048 4.303 -0.255 RESID 77 (R): CA 55.690 55.690 55.607 0.083 RESID 77 (R): CB 30.476 30.476 28.999 1.477 RESID 77 (R): H 7.916 7.916 8.586 -0.670 RESID 78 (L): HA 4.163 4.163 4.118 0.045 RESID 80 (T): N 110.230 110.230 114.327 -4.097 RESID 80 (T): HA 4.526 4.526 4.328 0.198 RESID 80 (T): CA 58.081 58.081 61.432 -3.351 RESID 80 (T): CB 67.980 67.980 69.676 -1.696 RESID 80 (T): H 6.530 6.530 7.836 -1.306 RESID 81 (T): N 114.552 114.552 115.134 -0.582 RESID 81 (T): HA 4.260 4.260 3.852 0.408 RESID 81 (T): CA 61.767 61.767 62.278 -0.511 RESID 81 (T): CB 68.383 68.383 69.319 -0.936 RESID 81 (T): H 7.674 7.674 8.124 -0.450 RESID 82 (L): N 127.155 127.155 125.349 1.806 RESID 82 (L): HA 3.992 3.992 4.102 -0.110 RESID 82 (L): CA 52.714 52.714 53.661 -0.947 RESID 82 (L): CB 39.378 39.378 40.854 -1.476 RESID 82 (L): H 8.465 8.465 7.567 0.898 RESID 83 (F): N 113.552 113.552 116.792 -3.240 RESID 83 (F): HA 5.922 5.922 5.610 0.312 RESID 83 (F): CA 53.664 53.664 53.795 -0.131 RESID 83 (F): CB 43.049 43.049 41.573 1.476 RESID 83 (F): H 6.370 6.370 6.902 -0.532 RESID 84 (F): N 116.628 116.628 115.344 1.284 RESID 84 (F): HA 5.275 5.275 5.531 -0.256 RESID 84 (F): CA 55.351 55.351 56.414 -1.063 RESID 84 (F): CB 42.823 42.823 41.434 1.389 RESID 84 (F): H 9.579 9.579 7.853 1.726 RESID 85 (I): N 113.827 113.827 114.755 -0.928 RESID 85 (I): HA 5.142 5.142 5.433 -0.291 RESID 85 (I): CA 59.286 59.286 59.373 -0.087 RESID 85 (I): CB 41.287 41.287 41.304 -0.017 RESID 85 (I): H 9.410 9.410 8.731 0.679 RESID 86 (E): N 124.724 124.724 125.117 -0.393 RESID 86 (E): HA 3.625 3.625 3.939 -0.314 RESID 86 (E): CA 60.716 60.716 60.230 0.486 RESID 86 (E): CB 29.010 29.010 29.582 -0.572 RESID 86 (E): H 9.957 9.957 8.894 1.063 RESID 87 (T): N 106.336 106.336 110.557 -4.221 RESID 87 (T): HA 3.695 3.695 4.147 -0.452 RESID 87 (T): CA 63.680 63.680 64.445 -0.765 RESID 87 (T): CB 67.530 67.530 68.383 -0.853 RESID 87 (T): H 7.659 7.659 8.226 -0.567 RESID 88 (D): N 119.814 119.814 119.486 0.328 RESID 88 (D): HA 4.214 4.214 4.534 -0.320 RESID 88 (D): CA 56.498 56.498 54.190 2.308 RESID 88 (D): CB 41.081 41.081 42.351 -1.270 RESID 88 (D): H 7.605 7.605 8.161 -0.556 RESID 89 (I): N 113.246 113.246 117.240 -3.994 RESID 89 (I): HA 3.814 3.814 4.210 -0.396 RESID 89 (I): CA 58.507 58.507 60.024 -1.517 RESID 89 (I): CB 36.800 36.800 38.893 -2.093 RESID 89 (I): H 6.538 6.538 7.291 -0.753 RESID 90 (R): N 119.499 119.499 122.723 -3.224 RESID 90 (R): HA 3.616 3.616 4.408 -0.792 RESID 90 (R): CA 62.065 62.065 60.036 2.029 RESID 90 (R): CB 28.893 28.893 29.289 -0.396 RESID 90 (R): H 7.721 7.721 7.884 -0.163 RESID 92 (M): N 113.492 113.492 112.755 0.737 RESID 92 (M): HA 4.175 4.175 4.543 -0.368 RESID 92 (M): CA 55.799 55.799 55.557 0.242 RESID 92 (M): CB 33.950 33.950 33.875 0.075 RESID 92 (M): H 7.549 7.549 7.376 0.173 RESID 93 (L): N 117.943 117.943 121.199 -3.256 RESID 93 (L): HA 4.434 4.434 4.142 0.292 RESID 93 (L): CA 52.855 52.855 55.823 -2.968 RESID 93 (L): CB 42.859 42.859 42.055 0.804 RESID 93 (L): H 7.297 7.297 7.386 -0.089 RESID 94 (Q): N 121.536 121.536 116.700 4.836 RESID 94 (Q): HA 4.168 4.168 4.427 -0.259 RESID 94 (Q): CA 56.091 56.091 55.209 0.882 RESID 94 (Q): CB 29.163 29.163 31.038 -1.875 RESID 94 (Q): H 8.675 8.675 8.322 0.353 RESID 95 (D): N 123.380 123.380 121.972 1.408 RESID 95 (D): HA 3.884 3.884 4.536 -0.652 RESID 95 (D): CA 58.493 58.493 56.595 1.898 RESID 95 (D): CB 40.180 40.180 40.777 -0.597 RESID 95 (D): H 8.804 8.804 8.849 -0.045 RESID 96 (R): N 115.337 115.337 117.708 -2.371 RESID 96 (R): HA 4.089 4.089 4.330 -0.241 RESID 96 (R): CA 57.807 57.807 56.770 1.036 RESID 96 (R): CB 29.431 29.431 30.014 -0.583 RESID 96 (R): H 8.652 8.652 8.064 0.588 RESID 97 (L): N 118.485 118.485 120.969 -2.484 RESID 97 (L): HA 4.390 4.390 4.174 0.216 RESID 97 (L): CA 54.411 54.411 55.761 -1.351 RESID 97 (L): CB 44.094 44.094 42.004 2.090 RESID 97 (L): H 7.776 7.776 7.589 0.187 RESID 98 (R): N 119.863 119.863 115.748 4.115 RESID 98 (R): HA 3.909 3.909 4.085 -0.176 RESID 98 (R): CA 62.291 62.291 56.447 5.844 RESID 98 (R): CB 27.825 27.825 28.751 -0.926 RESID 98 (R): H 7.553 7.553 7.937 -0.384 RESID 100 (S): N 111.387 111.387 116.381 -4.994 RESID 100 (S): HA 4.360 4.360 4.484 -0.124 RESID 100 (S): CA 59.923 59.923 59.397 0.526 RESID 100 (S): CB 63.304 63.304 63.658 -0.354 RESID 100 (S): H 7.616 7.616 8.550 -0.934 RESID 101 (F): N 123.367 123.367 123.144 0.223 RESID 101 (F): HA 3.706 3.706 4.044 -0.338 RESID 101 (F): CA 62.716 62.716 61.423 1.292 RESID 101 (F): CB 38.645 38.645 38.733 -0.087 RESID 101 (F): H 7.722 7.722 8.480 -0.758 RESID 102 (A): N 117.466 117.466 118.405 -0.939 RESID 102 (A): HA 3.876 3.876 4.098 -0.222 RESID 102 (A): CA 54.538 54.538 54.644 -0.106 RESID 102 (A): CB 18.130 18.130 18.233 -0.103 RESID 102 (A): H 8.525 8.525 8.780 -0.255 RESID 103 (K): N 115.077 115.077 116.467 -1.390 RESID 103 (K): HA 4.065 4.065 4.422 -0.357 RESID 103 (K): CA 56.736 56.736 57.265 -0.529 RESID 103 (K): CB 32.047 32.047 33.112 -1.065 RESID 103 (K): H 7.000 7.000 7.890 -0.890 RESID 104 (A): N 119.948 119.948 121.986 -2.038 RESID 104 (A): HA 3.808 3.808 4.457 -0.649 RESID 104 (A): CA 53.999 53.999 53.326 0.673 RESID 104 (A): CB 17.915 17.915 18.755 -0.840 RESID 104 (A): H 7.955 7.955 7.774 0.181 RESID 105 (I): N 116.011 116.011 120.674 -4.663 RESID 105 (I): HA 3.449 3.449 3.993 -0.544 RESID 105 (I): CA 64.199 64.199 64.806 -0.607 RESID 105 (I): CB 32.997 32.997 35.381 -2.384 RESID 105 (I): H 7.030 7.030 8.481 -1.451 RESID 106 (P): HA 4.033 4.033 4.428 -0.395 RESID 106 (P): CA 65.922 65.922 65.795 0.127 RESID 106 (P): CB 30.963 30.963 30.832 0.131 RESID 107 (C): N 115.533 115.533 114.063 1.470 RESID 107 (C): HA 3.874 3.874 4.544 -0.670 RESID 107 (C): CA 61.937 61.937 59.921 2.016 RESID 107 (C): CB 26.904 26.904 27.785 -0.881 RESID 107 (C): H 6.558 6.558 7.937 -1.379 RESID 108 (L): HA 3.853 3.853 4.559 -0.706 RESID 109 (R): N 120.576 120.576 118.342 2.234 RESID 109 (R): HA 4.392 4.392 4.418 -0.026 RESID 109 (R): CA 58.461 58.461 58.085 0.376 RESID 109 (R): CB 30.267 30.267 29.848 0.419 RESID 109 (R): H 8.507 8.507 7.881 0.626 RESID 110 (H): N 122.218 122.218 121.960 0.258 RESID 110 (H): HA 4.086 4.086 4.333 -0.247 RESID 110 (H): CA 60.758 60.758 59.311 1.447 RESID 110 (H): CB 30.895 30.895 30.093 0.802 RESID 110 (H): H 7.998 7.998 8.247 -0.249 RESID 111 (I): N 105.612 105.612 109.727 -4.115 RESID 111 (I): HA 4.330 4.330 4.057 0.273 RESID 111 (I): CA 60.593 60.593 60.929 -0.336 RESID 111 (I): CB 36.950 36.950 38.036 -1.086 RESID 111 (I): H 6.904 6.904 7.694 -0.790 RESID 112 (R): N 114.782 114.782 116.813 -2.031 RESID 112 (R): HA 3.901 3.901 4.126 -0.225 RESID 112 (R): CA 57.315 57.315 56.947 0.368 RESID 112 (R): CB 26.240 26.240 27.275 -1.035 RESID 112 (R): H 7.660 7.660 8.026 -0.366 RESID 113 (R): N 114.996 114.996 117.903 -2.907 RESID 113 (R): HA 4.250 4.250 4.484 -0.234 RESID 113 (R): CA 55.654 55.654 56.607 -0.953 RESID 113 (R): CB 33.122 33.122 33.114 0.008 RESID 113 (R): H 8.149 8.149 7.705 0.444 RESID 114 (I): N 112.019 112.019 111.625 0.394 RESID 114 (I): HA 4.874 4.874 4.989 -0.115 RESID 114 (I): CA 56.602 56.602 59.523 -2.921 RESID 114 (I): CB 42.400 42.400 41.565 0.836 RESID 114 (I): H 6.810 6.810 7.353 -0.543 RESID 115 (R): N 122.894 122.894 119.032 3.862 RESID 115 (R): HA 4.357 4.357 4.722 -0.365 RESID 115 (R): CA 54.112 54.112 54.542 -0.430 RESID 115 (R): CB 33.058 33.058 34.979 -1.921 RESID 115 (R): H 8.822 8.822 8.254 0.568 RESID 116 (E): N 118.962 118.962 118.869 0.093 RESID 116 (E): HA 5.315 5.315 4.711 0.604 RESID 116 (E): CA 53.102 53.102 54.424 -1.322 RESID 116 (E): CB 34.934 34.934 31.721 3.213 RESID 116 (E): H 8.329 8.329 8.289 0.040 RESID 117 (E): N 124.627 124.627 124.900 -0.273 RESID 117 (E): HA 4.531 4.531 4.639 -0.108 RESID 117 (E): CA 55.112 55.112 55.004 0.108 RESID 117 (E): CB 33.333 33.333 32.087 1.246 RESID 117 (E): H 9.028 9.028 8.307 0.721 RESID 118 (R): N 127.916 127.916 126.526 1.390 RESID 118 (R): HA 4.612 4.612 4.435 0.177 RESID 118 (R): CA 55.793 55.793 55.884 -0.091 RESID 118 (R): CB 30.141 30.141 29.352 0.789 RESID 118 (R): H 8.952 8.952 8.552 0.400 RESID 119 (C): N 126.785 126.785 126.479 0.306 RESID 119 (C): HA 4.658 4.658 4.572 0.086 RESID 119 (C): CA 56.448 56.448 58.425 -1.977 RESID 119 (C): CB 28.192 28.192 27.679 0.513 RESID 119 (C): H 8.831 8.831 8.207 0.624 RESID 120 (G): N 117.456 117.456 114.557 2.899 RESID 120 (G): CA 44.512 44.512 45.108 -0.596 RESID 120 (G): H 8.873 8.873 8.451 0.422 RESID 122 (L): N 121.777 121.777 118.971 2.806 RESID 122 (L): HA 4.438 4.438 4.532 -0.094 RESID 122 (L): CA 53.609 53.609 53.989 -0.380 RESID 122 (L): CB 44.979 44.979 46.304 -1.325 RESID 122 (L): H 7.270 7.270 7.783 -0.513 RESID 123 (T): N 118.668 118.668 114.087 4.581 RESID 123 (T): HA 4.407 4.407 4.706 -0.299 RESID 123 (T): CA 61.769 61.769 61.669 0.101 RESID 123 (T): CB 69.263 69.263 70.175 -0.912 RESID 123 (T): H 7.649 7.649 8.021 -0.372 RESID 124 (F): N 125.265 125.265 123.990 1.275 RESID 124 (F): HA 4.271 4.271 5.528 -1.257 RESID 124 (F): CA 56.587 56.587 55.299 1.288 RESID 124 (F): CB 42.028 42.028 41.516 0.512 RESID 124 (F): H 8.553 8.553 8.214 0.339 RESID 125 (Y): N 118.544 118.544 116.523 2.021 RESID 125 (Y): HA 5.286 5.286 4.671 0.615 RESID 125 (Y): CA 55.750 55.750 56.503 -0.753 RESID 125 (Y): CB 40.118 40.118 40.526 -0.408 RESID 125 (Y): H 8.616 8.616 8.083 0.533 RESID 126 (Y): N 115.848 115.848 118.214 -2.366 RESID 126 (Y): HA 5.260 5.260 5.346 -0.086 RESID 126 (Y): CA 53.928 53.928 53.020 0.908 RESID 126 (Y): CB 37.942 37.942 39.601 -1.659 RESID 126 (Y): H 8.357 8.357 7.495 0.862 RESID 127 (P): HA 4.622 4.622 4.423 0.199 RESID 127 (P): CA 62.929 62.929 63.131 -0.202 RESID 128 (G): N 108.039 108.039 114.177 -6.138 RESID 128 (G): CA 44.707 44.707 45.571 -0.864 RESID 128 (G): H 7.730 7.730 7.973 -0.243 RESID 129 (S): N 114.228 114.228 116.237 -2.009 RESID 129 (S): HA 4.438 4.438 4.597 -0.159 RESID 129 (S): CA 57.566 57.566 58.068 -0.502 RESID 129 (S): CB 63.772 63.772 64.091 -0.319 RESID 129 (S): H 8.102 8.102 8.529 -0.427 N HA C CA CB H RESID 4 (I): 4.336 -0.416 ----- 1.354 -1.326 -0.099 RESID 5 (R): 1.642 0.297 ----- -2.727 -0.103 -0.372 RESID 6 (I): 3.309 -0.365 ----- 1.229 -0.974 0.511 RESID 7 (V): 7.597 -0.416 ----- -0.129 -1.453 0.824 RESID 9 (Q): 2.699 -0.328 ----- -1.049 0.776 -0.175 RESID 10 (I): 6.808 -0.401 ----- 0.276 -1.349 1.773 RESID 11 (T): ----- 0.100 ----- -1.038 1.238 ----- RESID 12 (D): 0.450 -0.142 ----- 0.256 0.561 0.159 RESID 13 (E): -0.904 -0.216 ----- 0.823 -0.192 -0.305 RESID 14 (E): 2.441 -0.431 ----- 1.654 1.369 -0.125 RESID 15 (F): 0.389 -0.463 ----- 0.351 0.407 0.842 RESID 16 (K): -3.499 -0.211 ----- -0.613 0.748 -0.942 RESID 17 (T): -5.928 -0.001 ----- -1.572 0.460 -0.124 RESID 18 (I): 5.115 -1.006 ----- 2.212 -0.226 -0.040 RESID 20 (K): 7.135 -0.131 ----- 0.169 0.306 0.183 RESID 21 (Y): -2.495 -0.017 ----- -0.602 -1.192 0.271 RESID 22 (Q): 3.373 -0.479 ----- -0.052 -1.044 -1.346 RESID 23 (L): 2.405 -0.361 ----- 0.293 1.194 -1.034 RESID 24 (G): -3.549 ----- ----- 0.361 ----- -0.554 RESID 25 (R): 5.790 -0.168 ----- -0.312 -1.815 0.854 RESID 26 (L): 1.645 -0.185 ----- 1.946 -0.952 0.318 RESID 27 (T): 1.163 -0.150 ----- -1.983 ----- -0.620 RESID 28 (L): 1.715 -0.531 ----- -0.886 -1.535 0.467 RESID 29 (E): -1.948 -0.078 ----- 0.341 -0.373 -0.334 RESID 30 (M): 1.841 -0.403 ----- 1.073 -0.155 0.070 RESID 31 (M): -0.780 -0.107 ----- -0.791 -0.121 0.046 RESID 32 (N): -2.348 0.586 ----- -2.773 -1.769 0.072 RESID 33 (E): 6.475 0.015 ----- 0.866 -0.132 -0.008 RESID 34 (I): -1.600 -0.138 ----- 0.680 -0.121 0.218 RESID 35 (V): 0.646 -0.228 ----- 0.347 0.660 0.060 RESID 36 (S): -1.167 -0.074 ----- 0.009 -0.719 0.292 RESID 37 (K): -3.076 0.120 ----- -2.022 -1.935 -0.401 RESID 38 (M): 2.013 -0.490 ----- 0.121 -0.313 -0.200 RESID 39 (D): -0.824 -0.429 ----- 1.224 2.566 0.557 RESID 40 (D): -2.600 -0.242 ----- -0.144 0.248 1.001 RESID 41 (F): -2.129 -0.439 ----- 1.947 0.364 0.297 RESID 42 (L): -2.385 -0.232 ----- -0.472 0.341 -0.068 RESID 43 (M): 3.045 -0.035 ----- -1.492 -1.790 0.890 RESID 44 (K): 3.610 -0.236 ----- 0.085 -0.602 -0.277 RESID 46 (S): 0.270 -0.395 ----- 0.223 -0.336 0.619 RESID 47 (K): -0.430 -0.221 ----- 0.335 0.118 0.183 RESID 48 (I): 1.835 -0.436 ----- 2.173 -0.539 0.452 RESID 49 (L): 0.276 -0.028 ----- 0.538 -0.058 1.088 RESID 50 (G): -1.981 ----- ----- -0.358 ----- -0.306 RESID 51 (K): 0.481 -0.061 ----- 0.876 1.580 -0.323 RESID 52 (T): 3.112 -0.246 ----- 1.000 -1.963 0.519 RESID 53 (N): 0.108 -0.223 ----- 1.034 0.445 -0.092 RESID 54 (K): -1.725 -0.091 ----- -0.403 0.122 0.321 RESID 55 (Q): -1.283 -0.150 ----- -0.129 0.775 -0.082 RESID 56 (L): -1.438 0.214 ----- -0.621 0.673 -1.056 RESID 57 (T): 0.158 -0.139 ----- 0.110 0.138 1.065 RESID 58 (R): 0.653 -0.161 ----- 0.366 -0.443 -0.076 RESID 59 (S): 0.106 -0.072 ----- -0.696 -0.436 -0.055 RESID 60 (D): 1.429 -0.515 ----- 0.146 0.935 0.047 RESID 61 (R): -2.317 -0.363 ----- -0.073 -0.904 0.086 RESID 62 (E): -1.991 -0.147 ----- -0.368 0.547 -0.826 RESID 63 (V): -0.401 0.041 ----- 0.236 -0.348 -0.156 RESID 64 (L): -0.111 -0.661 ----- -0.748 0.707 0.002 RESID 65 (D): 0.576 -0.008 ----- -0.596 -1.084 -0.162 RESID 66 (N): 0.833 -0.184 ----- 0.122 -0.754 -0.209 RESID 67 (W): 1.122 -0.109 ----- -2.738 -0.959 0.178 RESID 68 (R): 2.071 0.403 ----- -1.039 -1.523 -0.212 RESID 69 (E): -0.159 0.063 ----- 0.027 0.251 0.827 RESID 70 (L): 1.983 -0.100 ----- -0.265 0.909 -0.420 RESID 71 (E): -1.599 -0.698 ----- -0.035 0.247 -0.103 RESID 72 (M): 1.723 -0.477 ----- 0.087 -1.125 0.162 RESID 73 (K): -0.855 -0.154 ----- -0.323 0.066 -0.088 RESID 74 (A): 0.928 -0.321 ----- 0.969 -0.705 -0.060 RESID 75 (R): -2.618 -0.139 ----- 0.040 -0.130 0.131 RESID 76 (K): -4.182 -0.301 ----- 0.544 -3.046 -0.049 RESID 77 (R): -6.087 -0.255 ----- 0.083 1.477 -0.670 RESID 78 (L): ----- 0.045 ----- ----- ----- ----- RESID 80 (T): -4.097 0.198 ----- -3.351 -1.696 -1.306 RESID 81 (T): -0.582 0.408 ----- -0.511 -0.936 -0.450 RESID 82 (L): 1.806 -0.110 ----- -0.947 -1.476 0.898 RESID 83 (F): -3.240 0.312 ----- -0.131 1.476 -0.532 RESID 84 (F): 1.284 -0.256 ----- -1.063 1.389 1.726 RESID 85 (I): -0.928 -0.291 ----- -0.087 -0.017 0.679 RESID 86 (E): -0.393 -0.314 ----- 0.486 -0.572 1.063 RESID 87 (T): -4.221 -0.452 ----- -0.765 -0.853 -0.567 RESID 88 (D): 0.328 -0.320 ----- 2.308 -1.270 -0.556 RESID 89 (I): -3.994 -0.396 ----- -1.517 -2.093 -0.753 RESID 90 (R): -3.224 -0.792 ----- 2.029 -0.396 -0.163 RESID 92 (M): 0.737 -0.368 ----- 0.242 0.075 0.173 RESID 93 (L): -3.256 0.292 ----- -2.968 0.804 -0.089 RESID 94 (Q): 4.836 -0.259 ----- 0.882 -1.875 0.353 RESID 95 (D): 1.408 -0.652 ----- 1.898 -0.597 -0.045 RESID 96 (R): -2.371 -0.241 ----- 1.036 -0.583 0.588 RESID 97 (L): -2.484 0.216 ----- -1.351 2.090 0.187 RESID 98 (R): 4.115 -0.176 ----- 5.844 -0.926 -0.384 RESID 100 (S): -4.994 -0.124 ----- 0.526 -0.354 -0.934 RESID 101 (F): 0.223 -0.338 ----- 1.292 -0.087 -0.758 RESID 102 (A): -0.939 -0.222 ----- -0.106 -0.103 -0.255 RESID 103 (K): -1.390 -0.357 ----- -0.529 -1.065 -0.890 RESID 104 (A): -2.038 -0.649 ----- 0.673 -0.840 0.181 RESID 105 (I): -4.663 -0.544 ----- -0.607 -2.384 -1.451 RESID 106 (P): ----- -0.395 ----- 0.127 0.131 ----- RESID 107 (C): 1.470 -0.670 ----- 2.016 -0.881 -1.379 RESID 108 (L): ----- -0.706 ----- ----- ----- ----- RESID 109 (R): 2.234 -0.026 ----- 0.376 0.419 0.626 RESID 110 (H): 0.258 -0.247 ----- 1.447 0.802 -0.249 RESID 111 (I): -4.115 0.273 ----- -0.336 -1.086 -0.790 RESID 112 (R): -2.031 -0.225 ----- 0.368 -1.035 -0.366 RESID 113 (R): -2.907 -0.234 ----- -0.953 0.008 0.444 RESID 114 (I): 0.394 -0.115 ----- -2.921 0.836 -0.543 RESID 115 (R): 3.862 -0.365 ----- -0.430 -1.921 0.568 RESID 116 (E): 0.093 0.604 ----- -1.322 3.213 0.040 RESID 117 (E): -0.273 -0.108 ----- 0.108 1.246 0.721 RESID 118 (R): 1.390 0.177 ----- -0.091 0.789 0.400 RESID 119 (C): 0.306 0.086 ----- -1.977 0.513 0.624 RESID 120 (G): 2.899 ----- ----- -0.596 ----- 0.422 RESID 122 (L): 2.806 -0.094 ----- -0.380 -1.325 -0.513 RESID 123 (T): 4.581 -0.299 ----- 0.101 -0.912 -0.372 RESID 124 (F): 1.275 -1.257 ----- 1.288 0.512 0.339 RESID 125 (Y): 2.021 0.615 ----- -0.753 -0.408 0.533 RESID 126 (Y): -2.366 -0.086 ----- 0.908 -1.659 0.862 RESID 127 (P): ----- 0.199 ----- -0.202 ----- ----- RESID 128 (G): -6.138 ----- ----- -0.864 ----- -0.243 RESID 129 (S): -2.009 -0.159 ----- -0.502 -0.319 -0.427 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 115 Average Difference: -0.050 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 124 Average Difference: 0.178 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 118 Average Difference: 0.021 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 112 Average Difference: 0.251 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 115 Average Difference: -0.006 +/- 0.602 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 120.130 0.633 RESID 3 (D): HA 4.487 4.487 4.572 -0.085 RESID 3 (D): CA 54.131 54.131 53.814 0.317 RESID 3 (D): CB 40.887 40.887 39.834 1.053 RESID 3 (D): H 8.327 8.327 8.130 0.197 RESID 4 (I): N 121.147 121.147 119.703 1.444 RESID 4 (I): HA 4.045 4.045 4.557 -0.512 RESID 4 (I): CA 60.723 60.723 58.535 2.188 RESID 4 (I): CB 38.460 38.460 40.288 -1.828 RESID 4 (I): H 7.971 7.971 7.661 0.310 RESID 5 (R): N 123.685 123.685 123.233 0.452 RESID 5 (R): HA 4.471 4.471 4.322 0.149 RESID 5 (R): CA 54.419 54.419 56.746 -2.327 RESID 5 (R): CB 30.142 30.142 30.855 -0.713 RESID 5 (R): H 8.067 8.067 8.418 -0.351 RESID 6 (I): N 124.881 124.881 114.588 10.293 RESID 6 (I): HA 3.783 3.783 4.337 -0.554 RESID 6 (I): CA 63.441 63.441 61.498 1.943 RESID 6 (I): CB 38.184 38.184 38.983 -0.799 RESID 6 (I): H 9.083 9.083 8.648 0.435 RESID 7 (V): N 120.527 120.527 114.689 5.838 RESID 7 (V): HA 4.091 4.091 4.572 -0.481 RESID 7 (V): CA 58.665 58.665 57.998 0.667 RESID 7 (V): CB 31.692 31.692 33.545 -1.853 RESID 7 (V): H 9.067 9.067 7.504 1.563 RESID 9 (Q): N 120.479 120.479 118.688 1.791 RESID 9 (Q): HA 3.860 3.860 4.303 -0.443 RESID 9 (Q): CA 55.899 55.899 55.276 0.623 RESID 9 (Q): CB 29.822 29.822 29.525 0.297 RESID 9 (Q): H 8.305 8.305 8.272 0.033 RESID 10 (I): N 125.746 125.746 117.747 7.999 RESID 10 (I): HA 4.050 4.050 4.539 -0.489 RESID 10 (I): CA 60.287 60.287 60.007 0.280 RESID 10 (I): CB 37.150 37.150 39.771 -2.621 RESID 10 (I): H 10.040 10.040 8.238 1.802 RESID 11 (T): HA 4.459 4.459 4.625 -0.166 RESID 11 (T): CA 60.124 60.124 59.988 0.136 RESID 11 (T): CB 71.036 71.036 69.944 1.092 RESID 12 (D): N 121.634 121.634 120.558 1.076 RESID 12 (D): HA 4.233 4.233 4.467 -0.234 RESID 12 (D): CA 57.791 57.791 57.550 0.241 RESID 12 (D): CB 40.845 40.845 40.644 0.201 RESID 12 (D): H 8.892 8.892 8.768 0.124 RESID 13 (E): N 117.207 117.207 117.324 -0.117 RESID 13 (E): HA 3.849 3.849 4.136 -0.287 RESID 13 (E): CA 59.683 59.683 58.618 1.065 RESID 13 (E): CB 29.155 29.155 29.529 -0.374 RESID 13 (E): H 8.421 8.421 8.617 -0.196 RESID 14 (E): N 118.579 118.579 117.428 1.151 RESID 14 (E): HA 3.977 3.977 4.385 -0.408 RESID 14 (E): CA 58.493 58.493 57.327 1.167 RESID 14 (E): CB 31.415 31.415 30.473 0.942 RESID 14 (E): H 7.647 7.647 7.906 -0.259 RESID 15 (F): N 122.867 122.867 122.405 0.462 RESID 15 (F): HA 3.845 3.845 4.262 -0.417 RESID 15 (F): CA 61.006 61.006 61.361 -0.355 RESID 15 (F): CB 39.857 39.857 39.296 0.561 RESID 15 (F): H 8.823 8.823 8.970 -0.147 RESID 16 (K): N 115.192 115.192 117.051 -1.859 RESID 16 (K): HA 3.963 3.963 3.976 -0.013 RESID 16 (K): CA 58.086 58.086 58.384 -0.298 RESID 16 (K): CB 32.608 32.608 31.301 1.307 RESID 16 (K): H 7.742 7.742 7.852 -0.110 RESID 17 (T): N 108.709 108.709 110.287 -1.578 RESID 17 (T): HA 4.269 4.269 4.266 0.003 RESID 17 (T): CA 61.767 61.767 63.113 -1.346 RESID 17 (T): CB 69.956 69.956 69.301 0.655 RESID 17 (T): H 7.518 7.518 7.735 -0.217 RESID 18 (I): N 124.707 124.707 123.994 0.713 RESID 18 (I): HA 3.612 3.612 4.227 -0.615 RESID 18 (I): CA 59.401 59.401 57.993 1.408 RESID 18 (I): CB 38.283 38.283 38.775 -0.492 RESID 18 (I): H 7.063 7.063 7.526 -0.463 RESID 20 (K): N 124.646 124.646 119.648 4.998 RESID 20 (K): HA 3.709 3.709 3.904 -0.195 RESID 20 (K): CA 59.180 59.180 59.427 -0.247 RESID 20 (K): CB 31.439 31.439 31.694 -0.255 RESID 20 (K): H 8.639 8.639 8.378 0.261 RESID 21 (Y): N 115.093 115.093 118.329 -3.236 RESID 21 (Y): HA 4.314 4.314 4.286 0.028 RESID 21 (Y): CA 58.914 58.914 59.541 -0.627 RESID 21 (Y): CB 36.177 36.177 37.095 -0.918 RESID 21 (Y): H 7.897 7.897 7.711 0.186 RESID 22 (Q): N 119.745 119.745 115.905 3.840 RESID 22 (Q): HA 3.926 3.926 4.412 -0.486 RESID 22 (Q): CA 56.606 56.606 56.255 0.351 RESID 22 (Q): CB 29.465 29.465 30.417 -0.952 RESID 22 (Q): H 6.759 6.759 7.957 -1.198 RESID 23 (L): N 118.619 118.619 118.274 0.345 RESID 23 (L): HA 3.852 3.852 4.077 -0.225 RESID 23 (L): CA 56.569 56.569 56.830 -0.261 RESID 23 (L): CB 43.590 43.590 42.368 1.222 RESID 23 (L): H 7.115 7.115 7.762 -0.647 RESID 24 (G): N 103.606 103.606 106.777 -3.171 RESID 24 (G): CA 46.923 46.923 46.673 0.250 RESID 24 (G): H 7.541 7.541 8.051 -0.510 RESID 25 (R): N 126.033 126.033 122.304 3.729 RESID 25 (R): HA 4.280 4.280 4.675 -0.395 RESID 25 (R): CA 55.373 55.373 55.248 0.125 RESID 25 (R): CB 29.946 29.946 32.100 -2.154 RESID 25 (R): H 8.850 8.850 8.131 0.719 RESID 26 (L): N 121.287 121.287 119.213 2.074 RESID 26 (L): HA 4.258 4.258 4.408 -0.150 RESID 26 (L): CA 56.596 56.596 54.903 1.693 RESID 26 (L): CB 42.745 42.745 43.313 -0.568 RESID 26 (L): H 8.017 8.017 7.432 0.585 RESID 27 (T): N 110.943 110.943 106.780 4.163 RESID 27 (T): HA 4.626 4.626 4.600 0.026 RESID 27 (T): CA 58.272 58.272 60.241 -1.969 RESID 27 (T): H 7.129 7.129 7.878 -0.749 RESID 28 (L): N 124.601 124.601 122.252 2.349 RESID 28 (L): HA 3.227 3.227 3.621 -0.394 RESID 28 (L): CA 57.834 57.834 59.103 -1.269 RESID 28 (L): CB 39.912 39.912 41.794 -1.882 RESID 28 (L): H 8.404 8.404 8.245 0.159 RESID 29 (E): N 117.021 117.021 118.450 -1.429 RESID 29 (E): HA 3.886 3.886 3.943 -0.057 RESID 29 (E): CA 59.967 59.967 59.608 0.359 RESID 29 (E): CB 28.813 28.813 29.118 -0.305 RESID 29 (E): H 8.361 8.361 8.664 -0.303 RESID 30 (M): N 119.159 119.159 117.906 1.253 RESID 30 (M): HA 3.999 3.999 4.407 -0.408 RESID 30 (M): CA 58.946 58.946 58.827 0.119 RESID 30 (M): CB 31.941 31.941 32.821 -0.880 RESID 30 (M): H 7.541 7.541 7.487 0.054 RESID 31 (M): N 117.316 117.316 118.299 -0.983 RESID 31 (M): HA 3.833 3.833 4.046 -0.213 RESID 31 (M): CA 58.966 58.966 59.256 -0.290 RESID 31 (M): CB 32.253 32.253 32.372 -0.119 RESID 31 (M): H 8.310 8.310 8.211 0.099 RESID 32 (N): N 116.639 116.639 118.959 -2.320 RESID 32 (N): HA 4.958 4.958 4.342 0.616 RESID 32 (N): CA 54.275 54.275 57.294 -3.018 RESID 32 (N): CB 36.915 36.915 38.736 -1.821 RESID 32 (N): H 8.728 8.728 8.602 0.126 RESID 33 (E): N 125.338 125.338 118.945 6.393 RESID 33 (E): HA 4.186 4.186 4.082 0.104 RESID 33 (E): CA 59.511 59.511 58.714 0.797 RESID 33 (E): CB 29.228 29.228 29.366 -0.138 RESID 33 (E): H 7.918 7.918 7.980 -0.062 RESID 34 (I): N 119.962 119.962 121.554 -1.592 RESID 34 (I): HA 3.471 3.471 3.534 -0.063 RESID 34 (I): CA 65.794 65.794 65.160 0.634 RESID 34 (I): CB 37.922 37.922 38.103 -0.181 RESID 34 (I): H 7.576 7.576 7.320 0.256 RESID 35 (V): N 119.021 119.021 118.426 0.595 RESID 35 (V): HA 3.575 3.575 3.734 -0.159 RESID 35 (V): CA 66.145 66.145 65.845 0.300 RESID 35 (V): CB 31.499 31.499 30.504 0.995 RESID 35 (V): H 8.657 8.657 8.509 0.148 RESID 36 (S): N 114.977 114.977 116.550 -1.573 RESID 36 (S): HA 4.171 4.171 4.513 -0.342 RESID 36 (S): CA 61.604 61.604 61.346 0.258 RESID 36 (S): CB 62.415 62.415 63.317 -0.902 RESID 36 (S): H 8.175 8.175 7.876 0.299 RESID 37 (K): N 119.000 119.000 122.363 -3.363 RESID 37 (K): HA 4.177 4.177 4.078 0.099 RESID 37 (K): CA 57.155 57.155 58.667 -1.512 RESID 37 (K): CB 30.380 30.380 32.085 -1.705 RESID 37 (K): H 7.283 7.283 7.650 -0.367 RESID 38 (M): N 119.061 119.061 118.374 0.687 RESID 38 (M): HA 3.430 3.430 3.747 -0.317 RESID 38 (M): CA 59.676 59.676 59.722 -0.046 RESID 38 (M): CB 31.961 31.961 32.608 -0.647 RESID 38 (M): H 7.740 7.740 8.250 -0.510 RESID 39 (D): N 118.445 118.445 118.468 -0.023 RESID 39 (D): HA 4.090 4.090 4.386 -0.296 RESID 39 (D): CA 58.773 58.773 57.426 1.347 RESID 39 (D): CB 43.142 43.142 40.374 2.768 RESID 39 (D): H 8.603 8.603 8.045 0.558 RESID 40 (D): N 117.427 117.427 120.865 -3.438 RESID 40 (D): HA 4.189 4.189 4.385 -0.196 RESID 40 (D): CA 57.327 57.327 57.575 -0.248 RESID 40 (D): CB 41.041 41.041 40.903 0.138 RESID 40 (D): H 8.397 8.397 7.654 0.743 RESID 41 (F): N 119.507 119.507 120.316 -0.809 RESID 41 (F): HA 3.971 3.971 4.390 -0.419 RESID 41 (F): CA 62.162 62.162 60.745 1.417 RESID 41 (F): CB 39.498 39.498 39.191 0.307 RESID 41 (F): H 8.248 8.248 7.933 0.315 RESID 42 (L): N 118.072 118.072 120.218 -2.146 RESID 42 (L): HA 3.725 3.725 3.917 -0.192 RESID 42 (L): CA 57.168 57.168 57.697 -0.529 RESID 42 (L): CB 41.649 41.649 41.293 0.356 RESID 42 (L): H 8.203 8.203 8.293 -0.090 RESID 43 (M): N 121.878 121.878 118.837 3.041 RESID 43 (M): HA 4.063 4.063 4.152 -0.089 RESID 43 (M): CA 57.664 57.664 59.071 -1.407 RESID 43 (M): CB 30.833 30.833 32.665 -1.832 RESID 43 (M): H 9.073 9.073 8.445 0.628 RESID 44 (K): N 122.276 122.276 118.921 3.355 RESID 44 (K): HA 3.865 3.865 4.037 -0.172 RESID 44 (K): CA 59.484 59.484 59.271 0.213 RESID 44 (K): CB 31.525 31.525 32.054 -0.529 RESID 44 (K): H 7.678 7.678 7.772 -0.094 RESID 46 (S): N 113.504 113.504 113.471 0.033 RESID 46 (S): HA 3.744 3.744 4.110 -0.366 RESID 46 (S): CA 61.358 61.358 61.178 0.180 RESID 46 (S): CB 62.674 62.674 63.073 -0.399 RESID 46 (S): H 8.467 8.467 8.023 0.444 RESID 47 (K): N 120.235 120.235 121.653 -1.418 RESID 47 (K): HA 3.955 3.955 4.185 -0.230 RESID 47 (K): CA 58.814 58.814 58.319 0.495 RESID 47 (K): CB 32.013 32.013 31.915 0.098 RESID 47 (K): H 7.659 7.659 7.518 0.141 RESID 48 (I): N 120.699 120.699 118.737 1.962 RESID 48 (I): HA 3.465 3.465 3.911 -0.446 RESID 48 (I): CA 66.092 66.092 63.804 2.288 RESID 48 (I): CB 37.947 37.947 38.446 -0.499 RESID 48 (I): H 7.803 7.803 7.394 0.409 RESID 49 (L): N 118.686 118.686 116.865 1.821 RESID 49 (L): HA 4.065 4.065 4.115 -0.050 RESID 49 (L): CA 57.114 57.114 56.058 1.056 RESID 49 (L): CB 41.593 41.593 41.594 -0.001 RESID 49 (L): H 8.671 8.671 7.666 1.005 RESID 50 (G): N 103.264 103.264 105.294 -2.030 RESID 50 (G): CA 44.546 44.546 44.690 -0.144 RESID 50 (G): H 7.422 7.422 7.596 -0.174 RESID 51 (K): N 121.616 121.616 121.260 0.356 RESID 51 (K): HA 4.270 4.270 4.182 0.088 RESID 51 (K): CA 57.328 57.328 57.192 0.136 RESID 51 (K): CB 34.176 34.176 32.987 1.189 RESID 51 (K): H 7.227 7.227 7.702 -0.475 RESID 52 (T): N 112.472 112.472 114.437 -1.965 RESID 52 (T): HA 4.363 4.363 4.448 -0.085 RESID 52 (T): CA 60.280 60.280 60.809 -0.529 RESID 52 (T): CB 69.989 69.989 70.223 -0.234 RESID 52 (T): H 8.298 8.298 7.907 0.391 RESID 53 (N): N 118.660 118.660 119.435 -0.775 RESID 53 (N): HA 4.263 4.263 4.449 -0.186 RESID 53 (N): CA 56.566 56.566 55.442 1.124 RESID 53 (N): CB 38.190 38.190 38.624 -0.434 RESID 53 (N): H 8.739 8.739 8.723 0.016 RESID 54 (K): N 116.241 116.241 116.939 -0.698 RESID 54 (K): HA 4.084 4.084 4.169 -0.085 RESID 54 (K): CA 57.551 57.551 57.749 -0.198 RESID 54 (K): CB 32.378 32.378 32.431 -0.053 RESID 54 (K): H 7.949 7.949 7.973 -0.024 RESID 55 (Q): N 116.389 116.389 117.262 -0.873 RESID 55 (Q): HA 4.183 4.183 4.298 -0.115 RESID 55 (Q): CA 55.621 55.621 56.124 -0.503 RESID 55 (Q): CB 30.523 30.523 29.503 1.020 RESID 55 (Q): H 7.492 7.492 7.680 -0.188 RESID 56 (L): N 120.014 120.014 122.120 -2.106 RESID 56 (L): HA 4.447 4.447 4.367 0.080 RESID 56 (L): CA 55.325 55.325 55.678 -0.353 RESID 56 (L): CB 43.024 43.024 42.934 0.090 RESID 56 (L): H 7.137 7.137 8.099 -0.962 RESID 57 (T): N 115.673 115.673 115.832 -0.159 RESID 57 (T): HA 4.491 4.491 4.732 -0.241 RESID 57 (T): CA 59.638 59.638 59.897 -0.259 RESID 57 (T): CB 71.233 71.233 71.373 -0.140 RESID 57 (T): H 8.986 8.986 9.113 -0.127 RESID 58 (R): N 121.180 121.180 119.894 1.286 RESID 58 (R): HA 3.877 3.877 4.052 -0.175 RESID 58 (R): CA 59.817 59.817 59.496 0.321 RESID 58 (R): CB 29.331 29.331 30.261 -0.930 RESID 58 (R): H 8.783 8.783 8.859 -0.076 RESID 59 (S): N 113.863 113.863 114.224 -0.361 RESID 59 (S): HA 4.116 4.116 4.172 -0.056 RESID 59 (S): CA 60.988 60.988 61.560 -0.572 RESID 59 (S): CB 62.156 62.156 62.916 -0.760 RESID 59 (S): H 8.198 8.198 8.001 0.197 RESID 60 (D): N 122.780 122.780 120.636 2.144 RESID 60 (D): HA 4.052 4.052 4.499 -0.447 RESID 60 (D): CA 56.538 56.538 56.944 -0.406 RESID 60 (D): CB 41.978 41.978 40.420 1.558 RESID 60 (D): H 7.623 7.623 7.807 -0.184 RESID 61 (R): N 117.219 117.219 120.492 -3.273 RESID 61 (R): HA 3.719 3.719 4.147 -0.428 RESID 61 (R): CA 59.537 59.537 59.103 0.434 RESID 61 (R): CB 29.604 29.604 30.341 -0.737 RESID 61 (R): H 7.966 7.966 7.345 0.621 RESID 62 (E): N 118.341 118.341 119.747 -1.406 RESID 62 (E): HA 3.942 3.942 3.998 -0.056 RESID 62 (E): CA 59.036 59.036 59.521 -0.485 RESID 62 (E): CB 29.483 29.483 29.823 -0.340 RESID 62 (E): H 7.556 7.556 8.309 -0.753 RESID 63 (V): N 116.650 116.650 117.008 -0.358 RESID 63 (V): HA 3.581 3.581 3.187 0.394 RESID 63 (V): CA 64.617 64.617 65.579 -0.962 RESID 63 (V): CB 30.281 30.281 30.704 -0.423 RESID 63 (V): H 7.398 7.398 7.550 -0.152 RESID 64 (L): N 121.502 121.502 121.188 0.314 RESID 64 (L): HA 3.708 3.708 4.151 -0.443 RESID 64 (L): CA 57.867 57.867 58.424 -0.557 RESID 64 (L): CB 41.936 41.936 41.125 0.811 RESID 64 (L): H 7.889 7.889 7.639 0.250 RESID 65 (D): N 119.200 119.200 118.408 0.792 RESID 65 (D): HA 4.392 4.392 4.405 -0.013 RESID 65 (D): CA 57.262 57.262 57.432 -0.170 RESID 65 (D): CB 39.725 39.725 40.709 -0.985 RESID 65 (D): H 7.846 7.846 7.923 -0.077 RESID 66 (N): N 120.252 120.252 119.209 1.043 RESID 66 (N): HA 4.503 4.503 4.534 -0.031 RESID 66 (N): CA 56.090 56.090 56.089 0.001 RESID 66 (N): CB 38.019 38.019 38.778 -0.759 RESID 66 (N): H 7.480 7.480 7.545 -0.065 RESID 67 (W): N 122.830 122.830 120.715 2.115 RESID 67 (W): HA 4.499 4.499 4.719 -0.220 RESID 67 (W): CA 58.287 58.287 60.039 -1.752 RESID 67 (W): CB 28.064 28.064 28.738 -0.675 RESID 67 (W): H 8.730 8.730 8.612 0.118 RESID 68 (R): N 120.279 120.279 119.829 0.450 RESID 68 (R): HA 4.843 4.843 4.590 0.253 RESID 68 (R): CA 58.177 58.177 58.817 -0.640 RESID 68 (R): CB 28.306 28.306 29.896 -1.590 RESID 68 (R): H 7.976 7.976 8.075 -0.099 RESID 69 (E): N 121.656 121.656 120.721 0.935 RESID 69 (E): HA 4.282 4.282 4.209 0.073 RESID 69 (E): CA 59.305 59.305 59.380 -0.075 RESID 69 (E): CB 29.982 29.982 29.512 0.469 RESID 69 (E): H 8.676 8.676 7.853 0.823 RESID 70 (L): N 120.066 120.066 117.347 2.719 RESID 70 (L): HA 4.135 4.135 4.284 -0.149 RESID 70 (L): CA 58.001 58.001 57.967 0.034 RESID 70 (L): CB 42.370 42.370 41.446 0.924 RESID 70 (L): H 7.963 7.963 7.997 -0.034 RESID 71 (E): N 118.326 118.326 120.522 -2.196 RESID 71 (E): HA 3.565 3.565 4.425 -0.860 RESID 71 (E): CA 59.318 59.318 59.254 0.064 RESID 71 (E): CB 30.170 30.170 29.890 0.280 RESID 71 (E): H 8.278 8.278 8.318 -0.040 RESID 72 (M): N 117.881 117.881 114.734 3.147 RESID 72 (M): HA 4.163 4.163 4.733 -0.570 RESID 72 (M): CA 57.906 57.906 57.300 0.606 RESID 72 (M): CB 32.006 32.006 33.316 -1.310 RESID 72 (M): H 7.966 7.966 7.674 0.292 RESID 73 (K): N 119.844 119.844 119.089 0.755 RESID 73 (K): HA 4.057 4.057 4.330 -0.273 RESID 73 (K): CA 58.117 58.117 57.425 0.692 RESID 73 (K): CB 32.393 32.393 32.631 -0.238 RESID 73 (K): H 7.959 7.959 7.750 0.209 RESID 74 (A): N 120.588 120.588 120.536 0.052 RESID 74 (A): HA 4.017 4.017 4.311 -0.294 RESID 74 (A): CA 53.110 53.110 52.391 0.719 RESID 74 (A): CB 18.496 18.496 19.500 -1.004 RESID 74 (A): H 7.504 7.504 7.458 0.046 RESID 75 (R): N 111.895 111.895 116.255 -4.360 RESID 75 (R): HA 3.805 3.805 4.015 -0.210 RESID 75 (R): CA 57.373 57.373 56.963 0.410 RESID 75 (R): CB 27.396 27.396 27.546 -0.150 RESID 75 (R): H 7.550 7.550 7.911 -0.361 RESID 76 (K): N 114.585 114.585 118.821 -4.236 RESID 76 (K): HA 4.114 4.114 4.384 -0.270 RESID 76 (K): CA 55.502 55.502 55.301 0.201 RESID 76 (K): CB 32.276 32.276 35.456 -3.180 RESID 76 (K): H 7.810 7.810 8.092 -0.282 RESID 77 (R): N 119.199 119.199 124.598 -5.399 RESID 77 (R): HA 4.048 4.048 4.400 -0.352 RESID 77 (R): CA 55.690 55.690 55.540 0.150 RESID 77 (R): CB 30.476 30.476 29.837 0.639 RESID 77 (R): H 7.916 7.916 8.592 -0.676 RESID 78 (L): HA 4.163 4.163 4.620 -0.457 RESID 80 (T): N 110.230 110.230 114.528 -4.298 RESID 80 (T): HA 4.526 4.526 4.440 0.086 RESID 80 (T): CA 58.081 58.081 61.817 -3.736 RESID 80 (T): CB 67.980 67.980 71.395 -3.415 RESID 80 (T): H 6.530 6.530 7.963 -1.433 RESID 81 (T): N 114.552 114.552 116.363 -1.811 RESID 81 (T): HA 4.260 4.260 4.112 0.148 RESID 81 (T): CA 61.767 61.767 61.382 0.385 RESID 81 (T): CB 68.383 68.383 69.778 -1.395 RESID 81 (T): H 7.674 7.674 8.141 -0.467 RESID 82 (L): N 127.155 127.155 121.029 6.126 RESID 82 (L): HA 3.992 3.992 4.424 -0.432 RESID 82 (L): CA 52.714 52.714 53.908 -1.194 RESID 82 (L): CB 39.378 39.378 42.043 -2.665 RESID 82 (L): H 8.465 8.465 7.679 0.786 RESID 83 (F): N 113.552 113.552 115.199 -1.647 RESID 83 (F): HA 5.922 5.922 5.805 0.117 RESID 83 (F): CA 53.664 53.664 53.670 -0.006 RESID 83 (F): CB 43.049 43.049 42.666 0.383 RESID 83 (F): H 6.370 6.370 6.785 -0.415 RESID 84 (F): N 116.628 116.628 115.468 1.160 RESID 84 (F): HA 5.275 5.275 5.315 -0.040 RESID 84 (F): CA 55.351 55.351 56.239 -0.888 RESID 84 (F): CB 42.823 42.823 42.166 0.657 RESID 84 (F): H 9.579 9.579 7.948 1.631 RESID 85 (I): N 113.827 113.827 115.131 -1.304 RESID 85 (I): HA 5.142 5.142 5.281 -0.139 RESID 85 (I): CA 59.286 59.286 59.391 -0.105 RESID 85 (I): CB 41.287 41.287 41.553 -0.266 RESID 85 (I): H 9.410 9.410 8.423 0.987 RESID 86 (E): N 124.724 124.724 125.117 -0.393 RESID 86 (E): HA 3.625 3.625 4.017 -0.392 RESID 86 (E): CA 60.716 60.716 60.337 0.380 RESID 86 (E): CB 29.010 29.010 29.515 -0.505 RESID 86 (E): H 9.957 9.957 8.763 1.194 RESID 87 (T): N 106.336 106.336 110.589 -4.253 RESID 87 (T): HA 3.695 3.695 4.192 -0.497 RESID 87 (T): CA 63.680 63.680 64.785 -1.105 RESID 87 (T): CB 67.530 67.530 68.017 -0.487 RESID 87 (T): H 7.659 7.659 8.371 -0.712 RESID 88 (D): N 119.814 119.814 120.977 -1.163 RESID 88 (D): HA 4.214 4.214 4.636 -0.422 RESID 88 (D): CA 56.498 56.498 56.234 0.264 RESID 88 (D): CB 41.081 41.081 42.448 -1.367 RESID 88 (D): H 7.605 7.605 8.292 -0.687 RESID 89 (I): N 113.246 113.246 118.518 -5.272 RESID 89 (I): HA 3.814 3.814 3.984 -0.170 RESID 89 (I): CA 58.507 58.507 60.851 -2.344 RESID 89 (I): CB 36.800 36.800 37.421 -0.621 RESID 89 (I): H 6.538 6.538 7.429 -0.891 RESID 90 (R): N 119.499 119.499 123.288 -3.789 RESID 90 (R): HA 3.616 3.616 4.182 -0.566 RESID 90 (R): CA 62.065 62.065 61.121 0.944 RESID 90 (R): CB 28.893 28.893 28.483 0.410 RESID 90 (R): H 7.721 7.721 8.411 -0.690 RESID 92 (M): N 113.492 113.492 116.554 -3.062 RESID 92 (M): HA 4.175 4.175 4.413 -0.238 RESID 92 (M): CA 55.799 55.799 56.305 -0.506 RESID 92 (M): CB 33.950 33.950 34.239 -0.289 RESID 92 (M): H 7.549 7.549 7.720 -0.171 RESID 93 (L): N 117.943 117.943 119.241 -1.298 RESID 93 (L): HA 4.434 4.434 4.083 0.351 RESID 93 (L): CA 52.855 52.855 56.136 -3.281 RESID 93 (L): CB 42.859 42.859 42.221 0.638 RESID 93 (L): H 7.297 7.297 7.958 -0.661 RESID 94 (Q): N 121.536 121.536 115.142 6.394 RESID 94 (Q): HA 4.168 4.168 4.428 -0.260 RESID 94 (Q): CA 56.091 56.091 54.670 1.421 RESID 94 (Q): CB 29.163 29.163 31.947 -2.784 RESID 94 (Q): H 8.675 8.675 7.789 0.886 RESID 95 (D): N 123.380 123.380 123.473 -0.093 RESID 95 (D): HA 3.884 3.884 4.339 -0.455 RESID 95 (D): CA 58.493 58.493 57.947 0.546 RESID 95 (D): CB 40.180 40.180 41.005 -0.825 RESID 95 (D): H 8.804 8.804 8.818 -0.014 RESID 96 (R): N 115.337 115.337 118.044 -2.707 RESID 96 (R): HA 4.089 4.089 4.194 -0.105 RESID 96 (R): CA 57.807 57.807 57.812 -0.005 RESID 96 (R): CB 29.431 29.431 29.474 -0.042 RESID 96 (R): H 8.652 8.652 8.511 0.141 RESID 97 (L): N 118.485 118.485 120.413 -1.928 RESID 97 (L): HA 4.390 4.390 4.423 -0.033 RESID 97 (L): CA 54.411 54.411 54.561 -0.150 RESID 97 (L): CB 44.094 44.094 42.863 1.231 RESID 97 (L): H 7.776 7.776 7.720 0.056 RESID 98 (R): N 119.863 119.863 120.790 -0.927 RESID 98 (R): HA 3.909 3.909 4.062 -0.153 RESID 98 (R): CA 62.291 62.291 61.698 0.593 RESID 98 (R): CB 27.825 27.825 27.981 -0.156 RESID 98 (R): H 7.553 7.553 7.874 -0.321 RESID 100 (S): N 111.387 111.387 113.048 -1.661 RESID 100 (S): HA 4.360 4.360 4.478 -0.118 RESID 100 (S): CA 59.923 59.923 59.381 0.542 RESID 100 (S): CB 63.304 63.304 63.796 -0.492 RESID 100 (S): H 7.616 7.616 7.805 -0.189 RESID 101 (F): N 123.367 123.367 123.151 0.216 RESID 101 (F): HA 3.706 3.706 4.156 -0.450 RESID 101 (F): CA 62.716 62.716 60.778 1.938 RESID 101 (F): CB 38.645 38.645 38.814 -0.169 RESID 101 (F): H 7.722 7.722 7.847 -0.125 RESID 102 (A): N 117.466 117.466 118.732 -1.266 RESID 102 (A): HA 3.876 3.876 4.085 -0.209 RESID 102 (A): CA 54.538 54.538 54.845 -0.307 RESID 102 (A): CB 18.130 18.130 18.506 -0.377 RESID 102 (A): H 8.525 8.525 8.523 0.002 RESID 103 (K): N 115.077 115.077 115.704 -0.627 RESID 103 (K): HA 4.065 4.065 4.282 -0.217 RESID 103 (K): CA 56.736 56.736 57.505 -0.769 RESID 103 (K): CB 32.047 32.047 32.614 -0.567 RESID 103 (K): H 7.000 7.000 8.291 -1.291 RESID 104 (A): N 119.948 119.948 122.888 -2.940 RESID 104 (A): HA 3.808 3.808 4.332 -0.523 RESID 104 (A): CA 53.999 53.999 53.915 0.084 RESID 104 (A): CB 17.915 17.915 18.606 -0.691 RESID 104 (A): H 7.955 7.955 7.765 0.190 RESID 105 (I): N 116.011 116.011 120.286 -4.275 RESID 105 (I): HA 3.449 3.449 4.031 -0.582 RESID 105 (I): CA 64.199 64.199 64.530 -0.331 RESID 105 (I): CB 32.997 32.997 35.191 -2.194 RESID 105 (I): H 7.030 7.030 8.543 -1.513 RESID 106 (P): HA 4.033 4.033 4.431 -0.398 RESID 106 (P): CA 65.922 65.922 65.836 0.086 RESID 106 (P): CB 30.963 30.963 30.978 -0.015 RESID 107 (C): N 115.533 115.533 116.111 -0.578 RESID 107 (C): HA 3.874 3.874 4.391 -0.517 RESID 107 (C): CA 61.937 61.937 61.431 0.506 RESID 107 (C): CB 26.904 26.904 26.922 -0.018 RESID 107 (C): H 6.558 6.558 7.735 -1.177 RESID 108 (L): HA 3.853 3.853 4.433 -0.580 RESID 109 (R): N 120.576 120.576 118.226 2.350 RESID 109 (R): HA 4.392 4.392 4.295 0.097 RESID 109 (R): CA 58.461 58.461 58.403 0.058 RESID 109 (R): CB 30.267 30.267 29.661 0.606 RESID 109 (R): H 8.507 8.507 7.942 0.565 RESID 110 (H): N 122.218 122.218 120.849 1.369 RESID 110 (H): HA 4.086 4.086 4.325 -0.239 RESID 110 (H): CA 60.758 60.758 59.223 1.535 RESID 110 (H): CB 30.895 30.895 29.761 1.134 RESID 110 (H): H 7.998 7.998 8.205 -0.207 RESID 111 (I): N 105.612 105.612 111.759 -6.147 RESID 111 (I): HA 4.330 4.330 4.223 0.107 RESID 111 (I): CA 60.593 60.593 60.886 -0.293 RESID 111 (I): CB 36.950 36.950 38.668 -1.718 RESID 111 (I): H 6.904 6.904 7.316 -0.412 RESID 112 (R): N 114.782 114.782 117.602 -2.820 RESID 112 (R): HA 3.901 3.901 4.030 -0.129 RESID 112 (R): CA 57.315 57.315 57.030 0.285 RESID 112 (R): CB 26.240 26.240 26.912 -0.672 RESID 112 (R): H 7.660 7.660 8.081 -0.421 RESID 113 (R): N 114.996 114.996 117.917 -2.921 RESID 113 (R): HA 4.250 4.250 4.513 -0.263 RESID 113 (R): CA 55.654 55.654 56.338 -0.684 RESID 113 (R): CB 33.122 33.122 33.048 0.074 RESID 113 (R): H 8.149 8.149 7.766 0.383 RESID 114 (I): N 112.019 112.019 110.904 1.115 RESID 114 (I): HA 4.874 4.874 4.983 -0.109 RESID 114 (I): CA 56.602 56.602 59.389 -2.788 RESID 114 (I): CB 42.400 42.400 41.539 0.861 RESID 114 (I): H 6.810 6.810 7.330 -0.520 RESID 115 (R): N 122.894 122.894 118.831 4.063 RESID 115 (R): HA 4.357 4.357 4.711 -0.354 RESID 115 (R): CA 54.112 54.112 54.308 -0.196 RESID 115 (R): CB 33.058 33.058 34.946 -1.888 RESID 115 (R): H 8.822 8.822 8.280 0.542 RESID 116 (E): N 118.962 118.962 118.966 -0.004 RESID 116 (E): HA 5.315 5.315 4.650 0.665 RESID 116 (E): CA 53.102 53.102 54.672 -1.570 RESID 116 (E): CB 34.934 34.934 31.812 3.122 RESID 116 (E): H 8.329 8.329 8.280 0.049 RESID 117 (E): N 124.627 124.627 124.768 -0.141 RESID 117 (E): HA 4.531 4.531 4.525 0.006 RESID 117 (E): CA 55.112 55.112 54.908 0.204 RESID 117 (E): CB 33.333 33.333 31.570 1.763 RESID 117 (E): H 9.028 9.028 7.944 1.084 RESID 118 (R): N 127.916 127.916 127.066 0.850 RESID 118 (R): HA 4.612 4.612 4.238 0.374 RESID 118 (R): CA 55.793 55.793 56.138 -0.345 RESID 118 (R): CB 30.141 30.141 29.566 0.575 RESID 118 (R): H 8.952 8.952 8.641 0.311 RESID 119 (C): N 126.785 126.785 125.300 1.485 RESID 119 (C): HA 4.658 4.658 4.659 -0.001 RESID 119 (C): CA 56.448 56.448 56.780 -0.332 RESID 119 (C): CB 28.192 28.192 26.278 1.914 RESID 119 (C): H 8.831 8.831 8.158 0.673 RESID 120 (G): N 117.456 117.456 114.657 2.799 RESID 120 (G): CA 44.512 44.512 45.399 -0.887 RESID 120 (G): H 8.873 8.873 8.148 0.725 RESID 122 (L): N 121.777 121.777 117.945 3.832 RESID 122 (L): HA 4.438 4.438 4.558 -0.120 RESID 122 (L): CA 53.609 53.609 53.536 0.073 RESID 122 (L): CB 44.979 44.979 45.024 -0.045 RESID 122 (L): H 7.270 7.270 7.294 -0.024 RESID 123 (T): N 118.668 118.668 114.228 4.440 RESID 123 (T): HA 4.407 4.407 4.673 -0.266 RESID 123 (T): CA 61.769 61.769 61.852 -0.083 RESID 123 (T): CB 69.263 69.263 70.575 -1.312 RESID 123 (T): H 7.649 7.649 8.005 -0.356 RESID 124 (F): N 125.265 125.265 123.986 1.279 RESID 124 (F): HA 4.271 4.271 5.380 -1.109 RESID 124 (F): CA 56.587 56.587 55.215 1.372 RESID 124 (F): CB 42.028 42.028 41.371 0.657 RESID 124 (F): H 8.553 8.553 8.005 0.548 RESID 125 (Y): N 118.544 118.544 115.775 2.769 RESID 125 (Y): HA 5.286 5.286 4.627 0.659 RESID 125 (Y): CA 55.750 55.750 56.496 -0.746 RESID 125 (Y): CB 40.118 40.118 40.489 -0.371 RESID 125 (Y): H 8.616 8.616 8.000 0.616 RESID 126 (Y): N 115.848 115.848 118.354 -2.506 RESID 126 (Y): HA 5.260 5.260 5.425 -0.165 RESID 126 (Y): CA 53.928 53.928 53.028 0.900 RESID 126 (Y): CB 37.942 37.942 39.640 -1.698 RESID 126 (Y): H 8.357 8.357 7.474 0.883 RESID 127 (P): HA 4.622 4.622 4.511 0.111 RESID 127 (P): CA 62.929 62.929 62.844 0.085 RESID 128 (G): N 108.039 108.039 115.777 -7.738 RESID 128 (G): CA 44.707 44.707 45.665 -0.958 RESID 128 (G): H 7.730 7.730 8.123 -0.393 RESID 129 (S): N 114.228 114.228 117.850 -3.622 RESID 129 (S): HA 4.438 4.438 4.263 0.175 RESID 129 (S): CA 57.566 57.566 60.377 -2.811 RESID 129 (S): CB 63.772 63.772 63.463 0.309 RESID 129 (S): H 8.102 8.102 8.832 -0.730 N HA C CA CB H RESID 4 (I): 1.444 -0.512 ----- 2.188 -1.828 0.310 RESID 5 (R): 0.452 0.149 ----- -2.327 -0.713 -0.351 RESID 6 (I): 10.293 -0.554 ----- 1.943 -0.799 0.435 RESID 7 (V): 5.838 -0.481 ----- 0.667 -1.853 1.563 RESID 9 (Q): 1.791 -0.443 ----- 0.623 0.297 0.033 RESID 10 (I): 7.999 -0.489 ----- 0.280 -2.621 1.802 RESID 11 (T): ----- -0.166 ----- 0.136 1.092 ----- RESID 12 (D): 1.076 -0.234 ----- 0.241 0.201 0.124 RESID 13 (E): -0.117 -0.287 ----- 1.065 -0.374 -0.196 RESID 14 (E): 1.151 -0.408 ----- 1.167 0.942 -0.259 RESID 15 (F): 0.462 -0.417 ----- -0.355 0.561 -0.147 RESID 16 (K): -1.859 -0.013 ----- -0.298 1.307 -0.110 RESID 17 (T): -1.578 0.003 ----- -1.346 0.655 -0.217 RESID 18 (I): 0.713 -0.615 ----- 1.408 -0.492 -0.463 RESID 20 (K): 4.998 -0.195 ----- -0.247 -0.255 0.261 RESID 21 (Y): -3.236 0.028 ----- -0.627 -0.918 0.186 RESID 22 (Q): 3.840 -0.486 ----- 0.351 -0.952 -1.198 RESID 23 (L): 0.345 -0.225 ----- -0.261 1.222 -0.647 RESID 24 (G): -3.171 ----- ----- 0.250 ----- -0.510 RESID 25 (R): 3.729 -0.395 ----- 0.125 -2.154 0.719 RESID 26 (L): 2.074 -0.150 ----- 1.693 -0.568 0.585 RESID 27 (T): 4.163 0.026 ----- -1.969 ----- -0.749 RESID 28 (L): 2.349 -0.394 ----- -1.269 -1.882 0.159 RESID 29 (E): -1.429 -0.057 ----- 0.359 -0.305 -0.303 RESID 30 (M): 1.253 -0.408 ----- 0.119 -0.880 0.054 RESID 31 (M): -0.983 -0.213 ----- -0.290 -0.119 0.099 RESID 32 (N): -2.320 0.616 ----- -3.018 -1.821 0.126 RESID 33 (E): 6.393 0.104 ----- 0.797 -0.138 -0.062 RESID 34 (I): -1.592 -0.063 ----- 0.634 -0.181 0.256 RESID 35 (V): 0.595 -0.159 ----- 0.300 0.995 0.148 RESID 36 (S): -1.573 -0.342 ----- 0.258 -0.902 0.299 RESID 37 (K): -3.363 0.099 ----- -1.512 -1.705 -0.367 RESID 38 (M): 0.687 -0.317 ----- -0.046 -0.647 -0.510 RESID 39 (D): -0.023 -0.296 ----- 1.347 2.768 0.558 RESID 40 (D): -3.438 -0.196 ----- -0.248 0.138 0.743 RESID 41 (F): -0.809 -0.419 ----- 1.417 0.307 0.315 RESID 42 (L): -2.146 -0.192 ----- -0.529 0.356 -0.090 RESID 43 (M): 3.041 -0.089 ----- -1.407 -1.832 0.628 RESID 44 (K): 3.355 -0.172 ----- 0.213 -0.529 -0.094 RESID 46 (S): 0.033 -0.366 ----- 0.180 -0.399 0.444 RESID 47 (K): -1.418 -0.230 ----- 0.495 0.098 0.141 RESID 48 (I): 1.962 -0.446 ----- 2.288 -0.499 0.409 RESID 49 (L): 1.821 -0.050 ----- 1.056 -0.001 1.005 RESID 50 (G): -2.030 ----- ----- -0.144 ----- -0.174 RESID 51 (K): 0.356 0.088 ----- 0.136 1.189 -0.475 RESID 52 (T): -1.965 -0.085 ----- -0.529 -0.234 0.391 RESID 53 (N): -0.775 -0.186 ----- 1.124 -0.434 0.016 RESID 54 (K): -0.698 -0.085 ----- -0.198 -0.053 -0.024 RESID 55 (Q): -0.873 -0.115 ----- -0.503 1.020 -0.188 RESID 56 (L): -2.106 0.080 ----- -0.353 0.090 -0.962 RESID 57 (T): -0.159 -0.241 ----- -0.259 -0.140 -0.127 RESID 58 (R): 1.286 -0.175 ----- 0.321 -0.930 -0.076 RESID 59 (S): -0.361 -0.056 ----- -0.572 -0.760 0.197 RESID 60 (D): 2.144 -0.447 ----- -0.406 1.558 -0.184 RESID 61 (R): -3.273 -0.428 ----- 0.434 -0.737 0.621 RESID 62 (E): -1.406 -0.056 ----- -0.485 -0.340 -0.753 RESID 63 (V): -0.358 0.394 ----- -0.962 -0.423 -0.152 RESID 64 (L): 0.314 -0.443 ----- -0.557 0.811 0.250 RESID 65 (D): 0.792 -0.013 ----- -0.170 -0.985 -0.077 RESID 66 (N): 1.043 -0.031 ----- 0.001 -0.759 -0.065 RESID 67 (W): 2.115 -0.220 ----- -1.752 -0.675 0.118 RESID 68 (R): 0.450 0.253 ----- -0.640 -1.590 -0.099 RESID 69 (E): 0.935 0.073 ----- -0.075 0.469 0.823 RESID 70 (L): 2.719 -0.149 ----- 0.034 0.924 -0.034 RESID 71 (E): -2.196 -0.860 ----- 0.064 0.280 -0.040 RESID 72 (M): 3.147 -0.570 ----- 0.606 -1.310 0.292 RESID 73 (K): 0.755 -0.273 ----- 0.692 -0.238 0.209 RESID 74 (A): 0.052 -0.294 ----- 0.719 -1.004 0.046 RESID 75 (R): -4.360 -0.210 ----- 0.410 -0.150 -0.361 RESID 76 (K): -4.236 -0.270 ----- 0.201 -3.180 -0.282 RESID 77 (R): -5.399 -0.352 ----- 0.150 0.639 -0.676 RESID 78 (L): ----- -0.457 ----- ----- ----- ----- RESID 80 (T): -4.298 0.086 ----- -3.736 -3.415 -1.433 RESID 81 (T): -1.811 0.148 ----- 0.385 -1.395 -0.467 RESID 82 (L): 6.126 -0.432 ----- -1.194 -2.665 0.786 RESID 83 (F): -1.647 0.117 ----- -0.006 0.383 -0.415 RESID 84 (F): 1.160 -0.040 ----- -0.888 0.657 1.631 RESID 85 (I): -1.304 -0.139 ----- -0.105 -0.266 0.987 RESID 86 (E): -0.393 -0.392 ----- 0.380 -0.505 1.194 RESID 87 (T): -4.253 -0.497 ----- -1.105 -0.487 -0.712 RESID 88 (D): -1.163 -0.422 ----- 0.264 -1.367 -0.687 RESID 89 (I): -5.272 -0.170 ----- -2.344 -0.621 -0.891 RESID 90 (R): -3.789 -0.566 ----- 0.944 0.410 -0.690 RESID 92 (M): -3.062 -0.238 ----- -0.506 -0.289 -0.171 RESID 93 (L): -1.298 0.351 ----- -3.281 0.638 -0.661 RESID 94 (Q): 6.394 -0.260 ----- 1.421 -2.784 0.886 RESID 95 (D): -0.093 -0.455 ----- 0.546 -0.825 -0.014 RESID 96 (R): -2.707 -0.105 ----- -0.005 -0.042 0.141 RESID 97 (L): -1.928 -0.033 ----- -0.150 1.231 0.056 RESID 98 (R): -0.927 -0.153 ----- 0.593 -0.156 -0.321 RESID 100 (S): -1.661 -0.118 ----- 0.542 -0.492 -0.189 RESID 101 (F): 0.216 -0.450 ----- 1.938 -0.169 -0.125 RESID 102 (A): -1.266 -0.209 ----- -0.307 -0.377 0.002 RESID 103 (K): -0.627 -0.217 ----- -0.769 -0.567 -1.291 RESID 104 (A): -2.940 -0.523 ----- 0.084 -0.691 0.190 RESID 105 (I): -4.275 -0.582 ----- -0.331 -2.194 -1.513 RESID 106 (P): ----- -0.398 ----- 0.086 -0.015 ----- RESID 107 (C): -0.578 -0.517 ----- 0.506 -0.018 -1.177 RESID 108 (L): ----- -0.580 ----- ----- ----- ----- RESID 109 (R): 2.350 0.097 ----- 0.058 0.606 0.565 RESID 110 (H): 1.369 -0.239 ----- 1.535 1.134 -0.207 RESID 111 (I): -6.147 0.107 ----- -0.293 -1.718 -0.412 RESID 112 (R): -2.820 -0.129 ----- 0.285 -0.672 -0.421 RESID 113 (R): -2.921 -0.263 ----- -0.684 0.074 0.383 RESID 114 (I): 1.115 -0.109 ----- -2.788 0.861 -0.520 RESID 115 (R): 4.063 -0.354 ----- -0.196 -1.888 0.542 RESID 116 (E): -0.004 0.665 ----- -1.570 3.122 0.049 RESID 117 (E): -0.141 0.006 ----- 0.204 1.763 1.084 RESID 118 (R): 0.850 0.374 ----- -0.345 0.575 0.311 RESID 119 (C): 1.485 -0.001 ----- -0.332 1.914 0.673 RESID 120 (G): 2.799 ----- ----- -0.887 ----- 0.725 RESID 122 (L): 3.832 -0.120 ----- 0.073 -0.045 -0.024 RESID 123 (T): 4.440 -0.266 ----- -0.083 -1.312 -0.356 RESID 124 (F): 1.279 -1.109 ----- 1.372 0.657 0.548 RESID 125 (Y): 2.769 0.659 ----- -0.746 -0.371 0.616 RESID 126 (Y): -2.506 -0.165 ----- 0.900 -1.698 0.883 RESID 127 (P): ----- 0.111 ----- 0.085 ----- ----- RESID 128 (G): -7.738 ----- ----- -0.958 ----- -0.393 RESID 129 (S): -3.622 0.175 ----- -2.811 0.309 -0.730 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 115 Average Difference: 0.014 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 124 Average Difference: 0.172 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 118 Average Difference: 0.091 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 112 Average Difference: 0.295 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 115 Average Difference: -0.017 +/- 0.598 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 121.801 -1.038 RESID 3 (D): HA 4.487 4.487 4.966 -0.479 RESID 3 (D): CA 54.131 54.131 53.653 0.478 RESID 3 (D): CB 40.887 40.887 41.480 -0.593 RESID 3 (D): H 8.327 8.327 8.466 -0.139 RESID 4 (I): N 121.147 121.147 118.600 2.547 RESID 4 (I): HA 4.045 4.045 4.458 -0.413 RESID 4 (I): CA 60.723 60.723 58.995 1.728 RESID 4 (I): CB 38.460 38.460 39.869 -1.409 RESID 4 (I): H 7.971 7.971 8.151 -0.180 RESID 5 (R): N 123.685 123.685 121.883 1.802 RESID 5 (R): HA 4.471 4.471 4.131 0.340 RESID 5 (R): CA 54.419 54.419 56.988 -2.569 RESID 5 (R): CB 30.142 30.142 30.550 -0.408 RESID 5 (R): H 8.067 8.067 8.449 -0.382 RESID 6 (I): N 124.881 124.881 115.747 9.134 RESID 6 (I): HA 3.783 3.783 4.443 -0.660 RESID 6 (I): CA 63.441 63.441 60.942 2.499 RESID 6 (I): CB 38.184 38.184 39.773 -1.589 RESID 6 (I): H 9.083 9.083 8.544 0.539 RESID 7 (V): N 120.527 120.527 115.654 4.873 RESID 7 (V): HA 4.091 4.091 4.629 -0.538 RESID 7 (V): CA 58.665 58.665 58.846 -0.181 RESID 7 (V): CB 31.692 31.692 33.503 -1.811 RESID 7 (V): H 9.067 9.067 7.737 1.330 RESID 9 (Q): N 120.479 120.479 118.025 2.454 RESID 9 (Q): HA 3.860 3.860 4.237 -0.377 RESID 9 (Q): CA 55.899 55.899 56.192 -0.293 RESID 9 (Q): CB 29.822 29.822 29.080 0.742 RESID 9 (Q): H 8.305 8.305 8.396 -0.091 RESID 10 (I): N 125.746 125.746 117.700 8.046 RESID 10 (I): HA 4.050 4.050 4.589 -0.539 RESID 10 (I): CA 60.287 60.287 59.738 0.549 RESID 10 (I): CB 37.150 37.150 39.138 -1.988 RESID 10 (I): H 10.040 10.040 8.254 1.786 RESID 11 (T): HA 4.459 4.459 4.431 0.028 RESID 11 (T): CA 60.124 60.124 60.245 -0.121 RESID 11 (T): CB 71.036 71.036 69.584 1.452 RESID 12 (D): N 121.634 121.634 120.502 1.132 RESID 12 (D): HA 4.233 4.233 4.399 -0.166 RESID 12 (D): CA 57.791 57.791 57.675 0.116 RESID 12 (D): CB 40.845 40.845 40.397 0.448 RESID 12 (D): H 8.892 8.892 8.717 0.175 RESID 13 (E): N 117.207 117.207 117.363 -0.156 RESID 13 (E): HA 3.849 3.849 4.093 -0.244 RESID 13 (E): CA 59.683 59.683 58.599 1.085 RESID 13 (E): CB 29.155 29.155 29.419 -0.264 RESID 13 (E): H 8.421 8.421 8.666 -0.245 RESID 14 (E): N 118.579 118.579 115.982 2.597 RESID 14 (E): HA 3.977 3.977 4.441 -0.464 RESID 14 (E): CA 58.493 58.493 56.645 1.848 RESID 14 (E): CB 31.415 31.415 30.473 0.942 RESID 14 (E): H 7.647 7.647 7.921 -0.274 RESID 15 (F): N 122.867 122.867 123.073 -0.206 RESID 15 (F): HA 3.845 3.845 4.227 -0.382 RESID 15 (F): CA 61.006 61.006 61.258 -0.252 RESID 15 (F): CB 39.857 39.857 39.492 0.365 RESID 15 (F): H 8.823 8.823 8.833 -0.010 RESID 16 (K): N 115.192 115.192 115.420 -0.228 RESID 16 (K): HA 3.963 3.963 4.107 -0.144 RESID 16 (K): CA 58.086 58.086 56.962 1.123 RESID 16 (K): CB 32.608 32.608 31.353 1.255 RESID 16 (K): H 7.742 7.742 7.872 -0.130 RESID 17 (T): N 108.709 108.709 114.726 -6.017 RESID 17 (T): HA 4.269 4.269 4.251 0.018 RESID 17 (T): CA 61.767 61.767 62.919 -1.152 RESID 17 (T): CB 69.956 69.956 69.251 0.705 RESID 17 (T): H 7.518 7.518 7.804 -0.286 RESID 18 (I): N 124.707 124.707 118.197 6.510 RESID 18 (I): HA 3.612 3.612 4.188 -0.576 RESID 18 (I): CA 59.401 59.401 56.435 2.966 RESID 18 (I): CB 38.283 38.283 37.581 0.702 RESID 18 (I): H 7.063 7.063 7.029 0.034 RESID 20 (K): N 124.646 124.646 121.636 3.010 RESID 20 (K): HA 3.709 3.709 3.865 -0.156 RESID 20 (K): CA 59.180 59.180 58.473 0.707 RESID 20 (K): CB 31.439 31.439 31.853 -0.414 RESID 20 (K): H 8.639 8.639 8.473 0.166 RESID 21 (Y): N 115.093 115.093 115.454 -0.361 RESID 21 (Y): HA 4.314 4.314 4.311 0.003 RESID 21 (Y): CA 58.914 58.914 59.632 -0.718 RESID 21 (Y): CB 36.177 36.177 37.563 -1.386 RESID 21 (Y): H 7.897 7.897 7.705 0.192 RESID 22 (Q): N 119.745 119.745 116.327 3.418 RESID 22 (Q): HA 3.926 3.926 4.362 -0.436 RESID 22 (Q): CA 56.606 56.606 56.097 0.509 RESID 22 (Q): CB 29.465 29.465 29.954 -0.489 RESID 22 (Q): H 6.759 6.759 7.609 -0.850 RESID 23 (L): N 118.619 118.619 118.987 -0.368 RESID 23 (L): HA 3.852 3.852 4.063 -0.211 RESID 23 (L): CA 56.569 56.569 56.501 0.068 RESID 23 (L): CB 43.590 43.590 42.487 1.103 RESID 23 (L): H 7.115 7.115 7.263 -0.148 RESID 24 (G): N 103.606 103.606 105.492 -1.886 RESID 24 (G): CA 46.923 46.923 45.132 1.791 RESID 24 (G): H 7.541 7.541 7.806 -0.265 RESID 25 (R): N 126.033 126.033 116.104 9.929 RESID 25 (R): HA 4.280 4.280 3.878 0.402 RESID 25 (R): CA 55.373 55.373 57.176 -1.803 RESID 25 (R): CB 29.946 29.946 28.334 1.612 RESID 25 (R): H 8.850 8.850 8.543 0.307 RESID 26 (L): N 121.287 121.287 119.536 1.751 RESID 26 (L): HA 4.258 4.258 4.277 -0.019 RESID 26 (L): CA 56.596 56.596 55.052 1.544 RESID 26 (L): CB 42.745 42.745 43.435 -0.691 RESID 26 (L): H 8.017 8.017 7.765 0.252 RESID 27 (T): N 110.943 110.943 111.604 -0.661 RESID 27 (T): HA 4.626 4.626 4.575 0.051 RESID 27 (T): CA 58.272 58.272 60.190 -1.918 RESID 27 (T): H 7.129 7.129 7.842 -0.713 RESID 28 (L): N 124.601 124.601 123.032 1.569 RESID 28 (L): HA 3.227 3.227 3.586 -0.359 RESID 28 (L): CA 57.834 57.834 59.205 -1.371 RESID 28 (L): CB 39.912 39.912 41.685 -1.774 RESID 28 (L): H 8.404 8.404 7.890 0.514 RESID 29 (E): N 117.021 117.021 118.550 -1.529 RESID 29 (E): HA 3.886 3.886 3.959 -0.073 RESID 29 (E): CA 59.967 59.967 59.515 0.452 RESID 29 (E): CB 28.813 28.813 29.184 -0.371 RESID 29 (E): H 8.361 8.361 8.674 -0.312 RESID 30 (M): N 119.159 119.159 118.235 0.924 RESID 30 (M): HA 3.999 3.999 4.356 -0.357 RESID 30 (M): CA 58.946 58.946 58.942 0.004 RESID 30 (M): CB 31.941 31.941 32.970 -1.029 RESID 30 (M): H 7.541 7.541 7.704 -0.163 RESID 31 (M): N 117.316 117.316 117.191 0.125 RESID 31 (M): HA 3.833 3.833 4.039 -0.206 RESID 31 (M): CA 58.966 58.966 59.491 -0.525 RESID 31 (M): CB 32.253 32.253 32.414 -0.161 RESID 31 (M): H 8.310 8.310 8.124 0.186 RESID 32 (N): N 116.639 116.639 119.202 -2.563 RESID 32 (N): HA 4.958 4.958 4.415 0.543 RESID 32 (N): CA 54.275 54.275 57.069 -2.793 RESID 32 (N): CB 36.915 36.915 38.816 -1.901 RESID 32 (N): H 8.728 8.728 8.599 0.129 RESID 33 (E): N 125.338 125.338 119.406 5.932 RESID 33 (E): HA 4.186 4.186 4.191 -0.005 RESID 33 (E): CA 59.511 59.511 58.650 0.861 RESID 33 (E): CB 29.228 29.228 29.412 -0.183 RESID 33 (E): H 7.918 7.918 7.912 0.006 RESID 34 (I): N 119.962 119.962 121.733 -1.771 RESID 34 (I): HA 3.471 3.471 3.688 -0.217 RESID 34 (I): CA 65.794 65.794 65.212 0.582 RESID 34 (I): CB 37.922 37.922 38.060 -0.138 RESID 34 (I): H 7.576 7.576 7.538 0.038 RESID 35 (V): N 119.021 119.021 118.570 0.451 RESID 35 (V): HA 3.575 3.575 3.740 -0.165 RESID 35 (V): CA 66.145 66.145 65.932 0.213 RESID 35 (V): CB 31.499 31.499 31.436 0.063 RESID 35 (V): H 8.657 8.657 8.319 0.338 RESID 36 (S): N 114.977 114.977 116.416 -1.439 RESID 36 (S): HA 4.171 4.171 4.245 -0.074 RESID 36 (S): CA 61.604 61.604 61.476 0.128 RESID 36 (S): CB 62.415 62.415 63.056 -0.641 RESID 36 (S): H 8.175 8.175 7.890 0.285 RESID 37 (K): N 119.000 119.000 122.294 -3.294 RESID 37 (K): HA 4.177 4.177 4.044 0.133 RESID 37 (K): CA 57.155 57.155 58.686 -1.531 RESID 37 (K): CB 30.380 30.380 32.096 -1.716 RESID 37 (K): H 7.283 7.283 7.857 -0.574 RESID 38 (M): N 119.061 119.061 117.983 1.078 RESID 38 (M): HA 3.430 3.430 3.788 -0.358 RESID 38 (M): CA 59.676 59.676 60.105 -0.429 RESID 38 (M): CB 31.961 31.961 32.401 -0.440 RESID 38 (M): H 7.740 7.740 7.903 -0.163 RESID 39 (D): N 118.445 118.445 118.505 -0.060 RESID 39 (D): HA 4.090 4.090 4.465 -0.375 RESID 39 (D): CA 58.773 58.773 57.488 1.285 RESID 39 (D): CB 43.142 43.142 40.640 2.502 RESID 39 (D): H 8.603 8.603 8.002 0.601 RESID 40 (D): N 117.427 117.427 120.201 -2.774 RESID 40 (D): HA 4.189 4.189 4.429 -0.240 RESID 40 (D): CA 57.327 57.327 57.114 0.213 RESID 40 (D): CB 41.041 41.041 40.874 0.167 RESID 40 (D): H 8.397 8.397 7.603 0.794 RESID 41 (F): N 119.507 119.507 120.847 -1.340 RESID 41 (F): HA 3.971 3.971 4.242 -0.271 RESID 41 (F): CA 62.162 62.162 59.722 2.440 RESID 41 (F): CB 39.498 39.498 38.934 0.564 RESID 41 (F): H 8.248 8.248 7.891 0.357 RESID 42 (L): N 118.072 118.072 120.018 -1.946 RESID 42 (L): HA 3.725 3.725 4.087 -0.362 RESID 42 (L): CA 57.168 57.168 57.851 -0.683 RESID 42 (L): CB 41.649 41.649 41.272 0.377 RESID 42 (L): H 8.203 8.203 8.262 -0.059 RESID 43 (M): N 121.878 121.878 118.867 3.011 RESID 43 (M): HA 4.063 4.063 4.213 -0.150 RESID 43 (M): CA 57.664 57.664 57.531 0.133 RESID 43 (M): CB 30.833 30.833 32.124 -1.291 RESID 43 (M): H 9.073 9.073 8.422 0.651 RESID 44 (K): N 122.276 122.276 118.712 3.564 RESID 44 (K): HA 3.865 3.865 3.964 -0.099 RESID 44 (K): CA 59.484 59.484 59.526 -0.042 RESID 44 (K): CB 31.525 31.525 32.212 -0.687 RESID 44 (K): H 7.678 7.678 7.850 -0.172 RESID 46 (S): N 113.504 113.504 113.348 0.156 RESID 46 (S): HA 3.744 3.744 4.109 -0.365 RESID 46 (S): CA 61.358 61.358 61.133 0.225 RESID 46 (S): CB 62.674 62.674 62.997 -0.323 RESID 46 (S): H 8.467 8.467 7.864 0.603 RESID 47 (K): N 120.235 120.235 120.633 -0.398 RESID 47 (K): HA 3.955 3.955 4.346 -0.391 RESID 47 (K): CA 58.814 58.814 58.522 0.292 RESID 47 (K): CB 32.013 32.013 31.569 0.444 RESID 47 (K): H 7.659 7.659 7.483 0.176 RESID 48 (I): N 120.699 120.699 119.026 1.673 RESID 48 (I): HA 3.465 3.465 3.856 -0.391 RESID 48 (I): CA 66.092 66.092 63.331 2.761 RESID 48 (I): CB 37.947 37.947 38.499 -0.552 RESID 48 (I): H 7.803 7.803 7.264 0.539 RESID 49 (L): N 118.686 118.686 118.241 0.445 RESID 49 (L): HA 4.065 4.065 4.034 0.031 RESID 49 (L): CA 57.114 57.114 56.621 0.493 RESID 49 (L): CB 41.593 41.593 41.536 0.057 RESID 49 (L): H 8.671 8.671 7.536 1.135 RESID 50 (G): N 103.264 103.264 105.576 -2.312 RESID 50 (G): CA 44.546 44.546 44.957 -0.411 RESID 50 (G): H 7.422 7.422 7.813 -0.391 RESID 51 (K): N 121.616 121.616 120.978 0.638 RESID 51 (K): HA 4.270 4.270 4.188 0.083 RESID 51 (K): CA 57.328 57.328 57.228 0.100 RESID 51 (K): CB 34.176 34.176 32.456 1.720 RESID 51 (K): H 7.227 7.227 7.592 -0.365 RESID 52 (T): N 112.472 112.472 110.418 2.054 RESID 52 (T): HA 4.363 4.363 4.549 -0.186 RESID 52 (T): CA 60.280 60.280 59.346 0.934 RESID 52 (T): CB 69.989 69.989 71.892 -1.903 RESID 52 (T): H 8.298 8.298 7.744 0.554 RESID 53 (N): N 118.660 118.660 118.025 0.635 RESID 53 (N): HA 4.263 4.263 4.584 -0.321 RESID 53 (N): CA 56.566 56.566 54.837 1.729 RESID 53 (N): CB 38.190 38.190 37.935 0.255 RESID 53 (N): H 8.739 8.739 8.794 -0.055 RESID 54 (K): N 116.241 116.241 118.587 -2.346 RESID 54 (K): HA 4.084 4.084 4.220 -0.136 RESID 54 (K): CA 57.551 57.551 58.283 -0.732 RESID 54 (K): CB 32.378 32.378 32.605 -0.227 RESID 54 (K): H 7.949 7.949 7.842 0.107 RESID 55 (Q): N 116.389 116.389 116.993 -0.604 RESID 55 (Q): HA 4.183 4.183 4.319 -0.136 RESID 55 (Q): CA 55.621 55.621 55.640 -0.019 RESID 55 (Q): CB 30.523 30.523 29.907 0.616 RESID 55 (Q): H 7.492 7.492 7.889 -0.397 RESID 56 (L): N 120.014 120.014 122.251 -2.237 RESID 56 (L): HA 4.447 4.447 4.145 0.302 RESID 56 (L): CA 55.325 55.325 55.642 -0.317 RESID 56 (L): CB 43.024 43.024 42.447 0.577 RESID 56 (L): H 7.137 7.137 7.989 -0.852 RESID 57 (T): N 115.673 115.673 116.183 -0.510 RESID 57 (T): HA 4.491 4.491 4.629 -0.138 RESID 57 (T): CA 59.638 59.638 59.967 -0.328 RESID 57 (T): CB 71.233 71.233 71.029 0.204 RESID 57 (T): H 8.986 8.986 7.897 1.089 RESID 58 (R): N 121.180 121.180 120.684 0.496 RESID 58 (R): HA 3.877 3.877 4.018 -0.141 RESID 58 (R): CA 59.817 59.817 59.725 0.092 RESID 58 (R): CB 29.331 29.331 29.784 -0.453 RESID 58 (R): H 8.783 8.783 8.806 -0.024 RESID 59 (S): N 113.863 113.863 114.207 -0.344 RESID 59 (S): HA 4.116 4.116 4.343 -0.227 RESID 59 (S): CA 60.988 60.988 61.552 -0.564 RESID 59 (S): CB 62.156 62.156 62.712 -0.556 RESID 59 (S): H 8.198 8.198 8.341 -0.143 RESID 60 (D): N 122.780 122.780 120.367 2.413 RESID 60 (D): HA 4.052 4.052 4.504 -0.452 RESID 60 (D): CA 56.538 56.538 56.842 -0.304 RESID 60 (D): CB 41.978 41.978 40.839 1.139 RESID 60 (D): H 7.623 7.623 8.179 -0.556 RESID 61 (R): N 117.219 117.219 119.952 -2.733 RESID 61 (R): HA 3.719 3.719 4.081 -0.362 RESID 61 (R): CA 59.537 59.537 59.370 0.167 RESID 61 (R): CB 29.604 29.604 30.556 -0.952 RESID 61 (R): H 7.966 7.966 7.609 0.357 RESID 62 (E): N 118.341 118.341 119.867 -1.526 RESID 62 (E): HA 3.942 3.942 4.120 -0.178 RESID 62 (E): CA 59.036 59.036 59.494 -0.458 RESID 62 (E): CB 29.483 29.483 29.427 0.056 RESID 62 (E): H 7.556 7.556 8.632 -1.076 RESID 63 (V): N 116.650 116.650 116.781 -0.131 RESID 63 (V): HA 3.581 3.581 4.028 -0.447 RESID 63 (V): CA 64.617 64.617 65.948 -1.331 RESID 63 (V): CB 30.281 30.281 31.915 -1.634 RESID 63 (V): H 7.398 7.398 7.687 -0.289 RESID 64 (L): N 121.502 121.502 121.476 0.026 RESID 64 (L): HA 3.708 3.708 4.039 -0.331 RESID 64 (L): CA 57.867 57.867 57.993 -0.126 RESID 64 (L): CB 41.936 41.936 40.983 0.953 RESID 64 (L): H 7.889 7.889 8.066 -0.177 RESID 65 (D): N 119.200 119.200 118.887 0.313 RESID 65 (D): HA 4.392 4.392 4.400 -0.008 RESID 65 (D): CA 57.262 57.262 57.963 -0.701 RESID 65 (D): CB 39.725 39.725 40.969 -1.244 RESID 65 (D): H 7.846 7.846 8.076 -0.230 RESID 66 (N): N 120.252 120.252 118.894 1.358 RESID 66 (N): HA 4.503 4.503 4.742 -0.239 RESID 66 (N): CA 56.090 56.090 55.830 0.260 RESID 66 (N): CB 38.019 38.019 38.755 -0.737 RESID 66 (N): H 7.480 7.480 7.956 -0.476 RESID 67 (W): N 122.830 122.830 121.524 1.306 RESID 67 (W): HA 4.499 4.499 4.390 0.109 RESID 67 (W): CA 58.287 58.287 62.170 -3.884 RESID 67 (W): CB 28.064 28.064 29.442 -1.378 RESID 67 (W): H 8.730 8.730 8.768 -0.038 RESID 68 (R): N 120.279 120.279 117.792 2.487 RESID 68 (R): HA 4.843 4.843 4.056 0.787 RESID 68 (R): CA 58.177 58.177 59.394 -1.217 RESID 68 (R): CB 28.306 28.306 29.766 -1.460 RESID 68 (R): H 7.976 7.976 8.306 -0.330 RESID 69 (E): N 121.656 121.656 120.628 1.028 RESID 69 (E): HA 4.282 4.282 4.266 0.016 RESID 69 (E): CA 59.305 59.305 58.861 0.445 RESID 69 (E): CB 29.982 29.982 29.417 0.565 RESID 69 (E): H 8.676 8.676 7.626 1.050 RESID 70 (L): N 120.066 120.066 120.215 -0.149 RESID 70 (L): HA 4.135 4.135 4.253 -0.118 RESID 70 (L): CA 58.001 58.001 57.942 0.059 RESID 70 (L): CB 42.370 42.370 42.219 0.151 RESID 70 (L): H 7.963 7.963 7.772 0.191 RESID 71 (E): N 118.326 118.326 118.962 -0.636 RESID 71 (E): HA 3.565 3.565 4.232 -0.667 RESID 71 (E): CA 59.318 59.318 59.112 0.206 RESID 71 (E): CB 30.170 30.170 29.449 0.721 RESID 71 (E): H 8.278 8.278 8.212 0.066 RESID 72 (M): N 117.881 117.881 114.181 3.700 RESID 72 (M): HA 4.163 4.163 4.540 -0.377 RESID 72 (M): CA 57.906 57.906 57.673 0.233 RESID 72 (M): CB 32.006 32.006 33.370 -1.364 RESID 72 (M): H 7.966 7.966 7.652 0.314 RESID 73 (K): N 119.844 119.844 118.799 1.045 RESID 73 (K): HA 4.057 4.057 4.313 -0.256 RESID 73 (K): CA 58.117 58.117 57.764 0.353 RESID 73 (K): CB 32.393 32.393 32.296 0.097 RESID 73 (K): H 7.959 7.959 7.441 0.518 RESID 74 (A): N 120.588 120.588 120.266 0.322 RESID 74 (A): HA 4.017 4.017 4.436 -0.419 RESID 74 (A): CA 53.110 53.110 52.201 0.909 RESID 74 (A): CB 18.496 18.496 18.720 -0.224 RESID 74 (A): H 7.504 7.504 7.598 -0.094 RESID 75 (R): N 111.895 111.895 115.838 -3.943 RESID 75 (R): HA 3.805 3.805 3.941 -0.136 RESID 75 (R): CA 57.373 57.373 57.193 0.180 RESID 75 (R): CB 27.396 27.396 28.294 -0.898 RESID 75 (R): H 7.550 7.550 7.979 -0.429 RESID 76 (K): N 114.585 114.585 116.570 -1.985 RESID 76 (K): HA 4.114 4.114 4.383 -0.269 RESID 76 (K): CA 55.502 55.502 55.617 -0.115 RESID 76 (K): CB 32.276 32.276 34.788 -2.512 RESID 76 (K): H 7.810 7.810 7.879 -0.069 RESID 77 (R): N 119.199 119.199 121.184 -1.985 RESID 77 (R): HA 4.048 4.048 4.552 -0.504 RESID 77 (R): CA 55.690 55.690 54.509 1.181 RESID 77 (R): CB 30.476 30.476 29.203 1.273 RESID 77 (R): H 7.916 7.916 8.416 -0.500 RESID 78 (L): HA 4.163 4.163 4.122 0.041 RESID 80 (T): N 110.230 110.230 112.829 -2.599 RESID 80 (T): HA 4.526 4.526 4.361 0.165 RESID 80 (T): CA 58.081 58.081 61.427 -3.346 RESID 80 (T): CB 67.980 67.980 69.713 -1.733 RESID 80 (T): H 6.530 6.530 7.690 -1.160 RESID 81 (T): N 114.552 114.552 119.733 -5.181 RESID 81 (T): HA 4.260 4.260 4.409 -0.149 RESID 81 (T): CA 61.767 61.767 61.727 0.040 RESID 81 (T): CB 68.383 68.383 68.725 -0.342 RESID 81 (T): H 7.674 7.674 8.565 -0.891 RESID 82 (L): N 127.155 127.155 122.157 4.998 RESID 82 (L): HA 3.992 3.992 4.775 -0.783 RESID 82 (L): CA 52.714 52.714 54.475 -1.762 RESID 82 (L): CB 39.378 39.378 42.423 -3.045 RESID 82 (L): H 8.465 8.465 7.319 1.146 RESID 83 (F): N 113.552 113.552 116.161 -2.609 RESID 83 (F): HA 5.922 5.922 5.726 0.196 RESID 83 (F): CA 53.664 53.664 54.150 -0.486 RESID 83 (F): CB 43.049 43.049 42.520 0.529 RESID 83 (F): H 6.370 6.370 7.285 -0.915 RESID 84 (F): N 116.628 116.628 115.753 0.875 RESID 84 (F): HA 5.275 5.275 5.009 0.266 RESID 84 (F): CA 55.351 55.351 55.201 0.150 RESID 84 (F): CB 42.823 42.823 41.497 1.326 RESID 84 (F): H 9.579 9.579 7.968 1.611 RESID 85 (I): N 113.827 113.827 114.572 -0.745 RESID 85 (I): HA 5.142 5.142 5.114 0.028 RESID 85 (I): CA 59.286 59.286 59.488 -0.202 RESID 85 (I): CB 41.287 41.287 41.153 0.134 RESID 85 (I): H 9.410 9.410 8.284 1.126 RESID 86 (E): N 124.724 124.724 125.095 -0.371 RESID 86 (E): HA 3.625 3.625 3.902 -0.277 RESID 86 (E): CA 60.716 60.716 60.301 0.415 RESID 86 (E): CB 29.010 29.010 29.474 -0.464 RESID 86 (E): H 9.957 9.957 8.722 1.235 RESID 87 (T): N 106.336 106.336 111.753 -5.417 RESID 87 (T): HA 3.695 3.695 4.109 -0.414 RESID 87 (T): CA 63.680 63.680 64.998 -1.317 RESID 87 (T): CB 67.530 67.530 68.118 -0.589 RESID 87 (T): H 7.659 7.659 7.978 -0.319 RESID 88 (D): N 119.814 119.814 120.548 -0.734 RESID 88 (D): HA 4.214 4.214 4.511 -0.297 RESID 88 (D): CA 56.498 56.498 55.007 1.491 RESID 88 (D): CB 41.081 41.081 41.879 -0.798 RESID 88 (D): H 7.605 7.605 8.151 -0.546 RESID 89 (I): N 113.246 113.246 118.818 -5.572 RESID 89 (I): HA 3.814 3.814 4.183 -0.369 RESID 89 (I): CA 58.507 58.507 61.241 -2.734 RESID 89 (I): CB 36.800 36.800 38.630 -1.831 RESID 89 (I): H 6.538 6.538 7.095 -0.557 RESID 90 (R): N 119.499 119.499 122.743 -3.244 RESID 90 (R): HA 3.616 3.616 4.099 -0.483 RESID 90 (R): CA 62.065 62.065 61.355 0.710 RESID 90 (R): CB 28.893 28.893 28.473 0.420 RESID 90 (R): H 7.721 7.721 8.494 -0.773 RESID 92 (M): N 113.492 113.492 116.516 -3.024 RESID 92 (M): HA 4.175 4.175 4.425 -0.250 RESID 92 (M): CA 55.799 55.799 56.141 -0.342 RESID 92 (M): CB 33.950 33.950 34.231 -0.281 RESID 92 (M): H 7.549 7.549 7.751 -0.202 RESID 93 (L): N 117.943 117.943 119.121 -1.178 RESID 93 (L): HA 4.434 4.434 4.124 0.310 RESID 93 (L): CA 52.855 52.855 56.343 -3.488 RESID 93 (L): CB 42.859 42.859 42.321 0.538 RESID 93 (L): H 7.297 7.297 7.586 -0.289 RESID 94 (Q): N 121.536 121.536 116.846 4.690 RESID 94 (Q): HA 4.168 4.168 4.378 -0.210 RESID 94 (Q): CA 56.091 56.091 55.252 0.840 RESID 94 (Q): CB 29.163 29.163 31.530 -2.367 RESID 94 (Q): H 8.675 8.675 8.073 0.602 RESID 95 (D): N 123.380 123.380 126.307 -2.927 RESID 95 (D): HA 3.884 3.884 4.364 -0.480 RESID 95 (D): CA 58.493 58.493 56.703 1.790 RESID 95 (D): CB 40.180 40.180 41.103 -0.923 RESID 95 (D): H 8.804 8.804 8.862 -0.058 RESID 96 (R): N 115.337 115.337 118.030 -2.693 RESID 96 (R): HA 4.089 4.089 4.324 -0.235 RESID 96 (R): CA 57.807 57.807 56.462 1.345 RESID 96 (R): CB 29.431 29.431 29.051 0.380 RESID 96 (R): H 8.652 8.652 8.297 0.355 RESID 97 (L): N 118.485 118.485 120.084 -1.599 RESID 97 (L): HA 4.390 4.390 4.251 0.139 RESID 97 (L): CA 54.411 54.411 54.703 -0.292 RESID 97 (L): CB 44.094 44.094 42.830 1.264 RESID 97 (L): H 7.776 7.776 7.444 0.332 RESID 98 (R): N 119.863 119.863 115.035 4.828 RESID 98 (R): HA 3.909 3.909 4.139 -0.230 RESID 98 (R): CA 62.291 62.291 55.852 6.439 RESID 98 (R): CB 27.825 27.825 27.291 0.534 RESID 98 (R): H 7.553 7.553 7.450 0.103 RESID 100 (S): N 111.387 111.387 116.122 -4.735 RESID 100 (S): HA 4.360 4.360 4.399 -0.039 RESID 100 (S): CA 59.923 59.923 59.806 0.117 RESID 100 (S): CB 63.304 63.304 64.356 -1.052 RESID 100 (S): H 7.616 7.616 8.455 -0.839 RESID 101 (F): N 123.367 123.367 124.021 -0.654 RESID 101 (F): HA 3.706 3.706 4.014 -0.308 RESID 101 (F): CA 62.716 62.716 61.685 1.031 RESID 101 (F): CB 38.645 38.645 38.630 0.015 RESID 101 (F): H 7.722 7.722 8.332 -0.610 RESID 102 (A): N 117.466 117.466 118.010 -0.544 RESID 102 (A): HA 3.876 3.876 4.164 -0.288 RESID 102 (A): CA 54.538 54.538 54.693 -0.155 RESID 102 (A): CB 18.130 18.130 18.352 -0.222 RESID 102 (A): H 8.525 8.525 8.774 -0.249 RESID 103 (K): N 115.077 115.077 116.992 -1.915 RESID 103 (K): HA 4.065 4.065 4.274 -0.209 RESID 103 (K): CA 56.736 56.736 56.846 -0.111 RESID 103 (K): CB 32.047 32.047 33.245 -1.198 RESID 103 (K): H 7.000 7.000 7.918 -0.918 RESID 104 (A): N 119.948 119.948 122.098 -2.150 RESID 104 (A): HA 3.808 3.808 4.246 -0.438 RESID 104 (A): CA 53.999 53.999 53.695 0.304 RESID 104 (A): CB 17.915 17.915 18.493 -0.578 RESID 104 (A): H 7.955 7.955 7.902 0.053 RESID 105 (I): N 116.011 116.011 119.961 -3.950 RESID 105 (I): HA 3.449 3.449 3.863 -0.414 RESID 105 (I): CA 64.199 64.199 65.084 -0.885 RESID 105 (I): CB 32.997 32.997 35.184 -2.188 RESID 105 (I): H 7.030 7.030 8.374 -1.344 RESID 106 (P): HA 4.033 4.033 4.500 -0.467 RESID 106 (P): CA 65.922 65.922 65.874 0.048 RESID 106 (P): CB 30.963 30.963 31.028 -0.065 RESID 107 (C): N 115.533 115.533 115.410 0.123 RESID 107 (C): HA 3.874 3.874 4.434 -0.560 RESID 107 (C): CA 61.937 61.937 60.934 1.002 RESID 107 (C): CB 26.904 26.904 26.538 0.366 RESID 107 (C): H 6.558 6.558 7.749 -1.191 RESID 108 (L): HA 3.853 3.853 4.402 -0.549 RESID 109 (R): N 120.576 120.576 118.049 2.527 RESID 109 (R): HA 4.392 4.392 4.365 0.027 RESID 109 (R): CA 58.461 58.461 58.295 0.166 RESID 109 (R): CB 30.267 30.267 29.762 0.505 RESID 109 (R): H 8.507 8.507 7.927 0.580 RESID 110 (H): N 122.218 122.218 122.941 -0.723 RESID 110 (H): HA 4.086 4.086 4.351 -0.265 RESID 110 (H): CA 60.758 60.758 59.448 1.310 RESID 110 (H): CB 30.895 30.895 29.835 1.060 RESID 110 (H): H 7.998 7.998 8.515 -0.517 RESID 111 (I): N 105.612 105.612 109.747 -4.135 RESID 111 (I): HA 4.330 4.330 4.402 -0.072 RESID 111 (I): CA 60.593 60.593 61.196 -0.603 RESID 111 (I): CB 36.950 36.950 38.422 -1.472 RESID 111 (I): H 6.904 6.904 7.561 -0.657 RESID 112 (R): N 114.782 114.782 118.379 -3.597 RESID 112 (R): HA 3.901 3.901 4.089 -0.188 RESID 112 (R): CA 57.315 57.315 56.992 0.323 RESID 112 (R): CB 26.240 26.240 28.058 -1.817 RESID 112 (R): H 7.660 7.660 8.136 -0.476 RESID 113 (R): N 114.996 114.996 118.138 -3.142 RESID 113 (R): HA 4.250 4.250 4.525 -0.275 RESID 113 (R): CA 55.654 55.654 56.197 -0.543 RESID 113 (R): CB 33.122 33.122 32.895 0.227 RESID 113 (R): H 8.149 8.149 7.835 0.314 RESID 114 (I): N 112.019 112.019 110.982 1.037 RESID 114 (I): HA 4.874 4.874 5.022 -0.148 RESID 114 (I): CA 56.602 56.602 59.553 -2.951 RESID 114 (I): CB 42.400 42.400 41.536 0.864 RESID 114 (I): H 6.810 6.810 7.363 -0.553 RESID 115 (R): N 122.894 122.894 118.703 4.191 RESID 115 (R): HA 4.357 4.357 4.711 -0.354 RESID 115 (R): CA 54.112 54.112 54.536 -0.424 RESID 115 (R): CB 33.058 33.058 34.982 -1.924 RESID 115 (R): H 8.822 8.822 8.164 0.658 RESID 116 (E): N 118.962 118.962 118.638 0.324 RESID 116 (E): HA 5.315 5.315 4.732 0.583 RESID 116 (E): CA 53.102 53.102 54.596 -1.494 RESID 116 (E): CB 34.934 34.934 31.648 3.286 RESID 116 (E): H 8.329 8.329 8.313 0.016 RESID 117 (E): N 124.627 124.627 125.048 -0.421 RESID 117 (E): HA 4.531 4.531 4.556 -0.025 RESID 117 (E): CA 55.112 55.112 54.956 0.156 RESID 117 (E): CB 33.333 33.333 31.828 1.505 RESID 117 (E): H 9.028 9.028 8.165 0.863 RESID 118 (R): N 127.916 127.916 129.007 -1.091 RESID 118 (R): HA 4.612 4.612 4.273 0.339 RESID 118 (R): CA 55.793 55.793 55.657 0.136 RESID 118 (R): CB 30.141 30.141 28.875 1.266 RESID 118 (R): H 8.952 8.952 8.703 0.249 RESID 119 (C): N 126.785 126.785 127.894 -1.109 RESID 119 (C): HA 4.658 4.658 4.646 0.012 RESID 119 (C): CA 56.448 56.448 57.823 -1.375 RESID 119 (C): CB 28.192 28.192 26.748 1.444 RESID 119 (C): H 8.831 8.831 8.159 0.672 RESID 120 (G): N 117.456 117.456 112.941 4.515 RESID 120 (G): CA 44.512 44.512 45.361 -0.849 RESID 120 (G): H 8.873 8.873 8.042 0.831 RESID 122 (L): N 121.777 121.777 118.785 2.992 RESID 122 (L): HA 4.438 4.438 4.512 -0.074 RESID 122 (L): CA 53.609 53.609 53.570 0.039 RESID 122 (L): CB 44.979 44.979 44.812 0.168 RESID 122 (L): H 7.270 7.270 7.297 -0.027 RESID 123 (T): N 118.668 118.668 114.005 4.663 RESID 123 (T): HA 4.407 4.407 4.645 -0.238 RESID 123 (T): CA 61.769 61.769 61.975 -0.206 RESID 123 (T): CB 69.263 69.263 70.622 -1.359 RESID 123 (T): H 7.649 7.649 7.948 -0.299 RESID 124 (F): N 125.265 125.265 124.168 1.097 RESID 124 (F): HA 4.271 4.271 5.462 -1.191 RESID 124 (F): CA 56.587 56.587 55.500 1.087 RESID 124 (F): CB 42.028 42.028 41.766 0.262 RESID 124 (F): H 8.553 8.553 8.162 0.391 RESID 125 (Y): N 118.544 118.544 115.528 3.016 RESID 125 (Y): HA 5.286 5.286 4.662 0.624 RESID 125 (Y): CA 55.750 55.750 56.553 -0.804 RESID 125 (Y): CB 40.118 40.118 40.868 -0.750 RESID 125 (Y): H 8.616 8.616 8.168 0.448 RESID 126 (Y): N 115.848 115.848 117.904 -2.056 RESID 126 (Y): HA 5.260 5.260 5.385 -0.125 RESID 126 (Y): CA 53.928 53.928 53.142 0.786 RESID 126 (Y): CB 37.942 37.942 39.868 -1.926 RESID 126 (Y): H 8.357 8.357 7.573 0.784 RESID 127 (P): HA 4.622 4.622 4.550 0.072 RESID 127 (P): CA 62.929 62.929 62.848 0.081 RESID 128 (G): N 108.039 108.039 114.178 -6.139 RESID 128 (G): CA 44.707 44.707 45.721 -1.014 RESID 128 (G): H 7.730 7.730 7.991 -0.261 RESID 129 (S): N 114.228 114.228 118.474 -4.246 RESID 129 (S): HA 4.438 4.438 4.262 0.176 RESID 129 (S): CA 57.566 57.566 59.844 -2.278 RESID 129 (S): CB 63.772 63.772 63.518 0.254 RESID 129 (S): H 8.102 8.102 8.926 -0.824 N HA C CA CB H RESID 4 (I): 2.547 -0.413 ----- 1.728 -1.409 -0.180 RESID 5 (R): 1.802 0.340 ----- -2.569 -0.408 -0.382 RESID 6 (I): 9.134 -0.660 ----- 2.499 -1.589 0.539 RESID 7 (V): 4.873 -0.538 ----- -0.181 -1.811 1.330 RESID 9 (Q): 2.454 -0.377 ----- -0.293 0.742 -0.091 RESID 10 (I): 8.046 -0.539 ----- 0.549 -1.988 1.786 RESID 11 (T): ----- 0.028 ----- -0.121 1.452 ----- RESID 12 (D): 1.132 -0.166 ----- 0.116 0.448 0.175 RESID 13 (E): -0.156 -0.244 ----- 1.085 -0.264 -0.245 RESID 14 (E): 2.597 -0.464 ----- 1.848 0.942 -0.274 RESID 15 (F): -0.206 -0.382 ----- -0.252 0.365 -0.010 RESID 16 (K): -0.228 -0.144 ----- 1.123 1.255 -0.130 RESID 17 (T): -6.017 0.018 ----- -1.152 0.705 -0.286 RESID 18 (I): 6.510 -0.576 ----- 2.966 0.702 0.034 RESID 20 (K): 3.010 -0.156 ----- 0.707 -0.414 0.166 RESID 21 (Y): -0.361 0.003 ----- -0.718 -1.386 0.192 RESID 22 (Q): 3.418 -0.436 ----- 0.509 -0.489 -0.850 RESID 23 (L): -0.368 -0.211 ----- 0.068 1.103 -0.148 RESID 24 (G): -1.886 ----- ----- 1.791 ----- -0.265 RESID 25 (R): 9.929 0.402 ----- -1.803 1.612 0.307 RESID 26 (L): 1.751 -0.019 ----- 1.544 -0.691 0.252 RESID 27 (T): -0.661 0.051 ----- -1.918 ----- -0.713 RESID 28 (L): 1.569 -0.359 ----- -1.371 -1.774 0.514 RESID 29 (E): -1.529 -0.073 ----- 0.452 -0.371 -0.312 RESID 30 (M): 0.924 -0.357 ----- 0.004 -1.029 -0.163 RESID 31 (M): 0.125 -0.206 ----- -0.525 -0.161 0.186 RESID 32 (N): -2.563 0.543 ----- -2.793 -1.901 0.129 RESID 33 (E): 5.932 -0.005 ----- 0.861 -0.183 0.006 RESID 34 (I): -1.771 -0.217 ----- 0.582 -0.138 0.038 RESID 35 (V): 0.451 -0.165 ----- 0.213 0.063 0.338 RESID 36 (S): -1.439 -0.074 ----- 0.128 -0.641 0.285 RESID 37 (K): -3.294 0.133 ----- -1.531 -1.716 -0.574 RESID 38 (M): 1.078 -0.358 ----- -0.429 -0.440 -0.163 RESID 39 (D): -0.060 -0.375 ----- 1.285 2.502 0.601 RESID 40 (D): -2.774 -0.240 ----- 0.213 0.167 0.794 RESID 41 (F): -1.340 -0.271 ----- 2.440 0.564 0.357 RESID 42 (L): -1.946 -0.362 ----- -0.683 0.377 -0.059 RESID 43 (M): 3.011 -0.150 ----- 0.133 -1.291 0.651 RESID 44 (K): 3.564 -0.099 ----- -0.042 -0.687 -0.172 RESID 46 (S): 0.156 -0.365 ----- 0.225 -0.323 0.603 RESID 47 (K): -0.398 -0.391 ----- 0.292 0.444 0.176 RESID 48 (I): 1.673 -0.391 ----- 2.761 -0.552 0.539 RESID 49 (L): 0.445 0.031 ----- 0.493 0.057 1.135 RESID 50 (G): -2.312 ----- ----- -0.411 ----- -0.391 RESID 51 (K): 0.638 0.083 ----- 0.100 1.720 -0.365 RESID 52 (T): 2.054 -0.186 ----- 0.934 -1.903 0.554 RESID 53 (N): 0.635 -0.321 ----- 1.729 0.255 -0.055 RESID 54 (K): -2.346 -0.136 ----- -0.732 -0.227 0.107 RESID 55 (Q): -0.604 -0.136 ----- -0.019 0.616 -0.397 RESID 56 (L): -2.237 0.302 ----- -0.317 0.577 -0.852 RESID 57 (T): -0.510 -0.138 ----- -0.328 0.204 1.089 RESID 58 (R): 0.496 -0.141 ----- 0.092 -0.453 -0.024 RESID 59 (S): -0.344 -0.227 ----- -0.564 -0.556 -0.143 RESID 60 (D): 2.413 -0.452 ----- -0.304 1.139 -0.556 RESID 61 (R): -2.733 -0.362 ----- 0.167 -0.952 0.357 RESID 62 (E): -1.526 -0.178 ----- -0.458 0.056 -1.076 RESID 63 (V): -0.131 -0.447 ----- -1.331 -1.634 -0.289 RESID 64 (L): 0.026 -0.331 ----- -0.126 0.953 -0.177 RESID 65 (D): 0.313 -0.008 ----- -0.701 -1.244 -0.230 RESID 66 (N): 1.358 -0.239 ----- 0.260 -0.737 -0.476 RESID 67 (W): 1.306 0.109 ----- -3.884 -1.378 -0.038 RESID 68 (R): 2.487 0.787 ----- -1.217 -1.460 -0.330 RESID 69 (E): 1.028 0.016 ----- 0.445 0.565 1.050 RESID 70 (L): -0.149 -0.118 ----- 0.059 0.151 0.191 RESID 71 (E): -0.636 -0.667 ----- 0.206 0.721 0.066 RESID 72 (M): 3.700 -0.377 ----- 0.233 -1.364 0.314 RESID 73 (K): 1.045 -0.256 ----- 0.353 0.097 0.518 RESID 74 (A): 0.322 -0.419 ----- 0.909 -0.224 -0.094 RESID 75 (R): -3.943 -0.136 ----- 0.180 -0.898 -0.429 RESID 76 (K): -1.985 -0.269 ----- -0.115 -2.512 -0.069 RESID 77 (R): -1.985 -0.504 ----- 1.181 1.273 -0.500 RESID 78 (L): ----- 0.041 ----- ----- ----- ----- RESID 80 (T): -2.599 0.165 ----- -3.346 -1.733 -1.160 RESID 81 (T): -5.181 -0.149 ----- 0.040 -0.342 -0.891 RESID 82 (L): 4.998 -0.783 ----- -1.762 -3.045 1.146 RESID 83 (F): -2.609 0.196 ----- -0.486 0.529 -0.915 RESID 84 (F): 0.875 0.266 ----- 0.150 1.326 1.611 RESID 85 (I): -0.745 0.028 ----- -0.202 0.134 1.126 RESID 86 (E): -0.371 -0.277 ----- 0.415 -0.464 1.235 RESID 87 (T): -5.417 -0.414 ----- -1.317 -0.589 -0.319 RESID 88 (D): -0.734 -0.297 ----- 1.491 -0.798 -0.546 RESID 89 (I): -5.572 -0.369 ----- -2.734 -1.831 -0.557 RESID 90 (R): -3.244 -0.483 ----- 0.710 0.420 -0.773 RESID 92 (M): -3.024 -0.250 ----- -0.342 -0.281 -0.202 RESID 93 (L): -1.178 0.310 ----- -3.488 0.538 -0.289 RESID 94 (Q): 4.690 -0.210 ----- 0.840 -2.367 0.602 RESID 95 (D): -2.927 -0.480 ----- 1.790 -0.923 -0.058 RESID 96 (R): -2.693 -0.235 ----- 1.345 0.380 0.355 RESID 97 (L): -1.599 0.139 ----- -0.292 1.264 0.332 RESID 98 (R): 4.828 -0.230 ----- 6.439 0.534 0.103 RESID 100 (S): -4.735 -0.039 ----- 0.117 -1.052 -0.839 RESID 101 (F): -0.654 -0.308 ----- 1.031 0.015 -0.610 RESID 102 (A): -0.544 -0.288 ----- -0.155 -0.222 -0.249 RESID 103 (K): -1.915 -0.209 ----- -0.111 -1.198 -0.918 RESID 104 (A): -2.150 -0.438 ----- 0.304 -0.578 0.053 RESID 105 (I): -3.950 -0.414 ----- -0.885 -2.188 -1.344 RESID 106 (P): ----- -0.467 ----- 0.048 -0.065 ----- RESID 107 (C): 0.123 -0.560 ----- 1.002 0.366 -1.191 RESID 108 (L): ----- -0.549 ----- ----- ----- ----- RESID 109 (R): 2.527 0.027 ----- 0.166 0.505 0.580 RESID 110 (H): -0.723 -0.265 ----- 1.310 1.060 -0.517 RESID 111 (I): -4.135 -0.072 ----- -0.603 -1.472 -0.657 RESID 112 (R): -3.597 -0.188 ----- 0.323 -1.817 -0.476 RESID 113 (R): -3.142 -0.275 ----- -0.543 0.227 0.314 RESID 114 (I): 1.037 -0.148 ----- -2.951 0.864 -0.553 RESID 115 (R): 4.191 -0.354 ----- -0.424 -1.924 0.658 RESID 116 (E): 0.324 0.583 ----- -1.494 3.286 0.016 RESID 117 (E): -0.421 -0.025 ----- 0.156 1.505 0.863 RESID 118 (R): -1.091 0.339 ----- 0.136 1.266 0.249 RESID 119 (C): -1.109 0.012 ----- -1.375 1.444 0.672 RESID 120 (G): 4.515 ----- ----- -0.849 ----- 0.831 RESID 122 (L): 2.992 -0.074 ----- 0.039 0.168 -0.027 RESID 123 (T): 4.663 -0.238 ----- -0.206 -1.359 -0.299 RESID 124 (F): 1.097 -1.191 ----- 1.087 0.262 0.391 RESID 125 (Y): 3.016 0.624 ----- -0.804 -0.750 0.448 RESID 126 (Y): -2.056 -0.125 ----- 0.786 -1.926 0.784 RESID 127 (P): ----- 0.072 ----- 0.081 ----- ----- RESID 128 (G): -6.139 ----- ----- -1.014 ----- -0.261 RESID 129 (S): -4.246 0.176 ----- -2.278 0.254 -0.824 DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 115 Average Difference: -0.051 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 124 Average Difference: 0.164 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.358 ppm Count: 118 Average Difference: 0.007 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 112 Average Difference: 0.237 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 115 Average Difference: -0.014 +/- 0.602 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 119.645 1.118 RESID 3 (D): HA 4.487 4.487 4.866 -0.379 RESID 3 (D): CA 54.131 54.131 53.428 0.703 RESID 3 (D): CB 40.887 40.887 43.541 -2.654 RESID 3 (D): H 8.327 8.327 8.441 -0.114 RESID 4 (I): N 121.147 121.147 116.765 4.382 RESID 4 (I): HA 4.045 4.045 4.498 -0.453 RESID 4 (I): CA 60.723 60.723 59.464 1.259 RESID 4 (I): CB 38.460 38.460 39.754 -1.294 RESID 4 (I): H 7.971 7.971 8.035 -0.064 RESID 5 (R): N 123.685 123.685 121.928 1.757 RESID 5 (R): HA 4.471 4.471 4.121 0.350 RESID 5 (R): CA 54.419 54.419 57.328 -2.909 RESID 5 (R): CB 30.142 30.142 30.228 -0.086 RESID 5 (R): H 8.067 8.067 8.474 -0.407 RESID 6 (I): N 124.881 124.881 122.325 2.556 RESID 6 (I): HA 3.783 3.783 4.150 -0.367 RESID 6 (I): CA 63.441 63.441 62.224 1.217 RESID 6 (I): CB 38.184 38.184 39.040 -0.856 RESID 6 (I): H 9.083 9.083 8.525 0.558 RESID 7 (V): N 120.527 120.527 113.486 7.041 RESID 7 (V): HA 4.091 4.091 4.548 -0.457 RESID 7 (V): CA 58.665 58.665 58.311 0.354 RESID 7 (V): CB 31.692 31.692 32.634 -0.942 RESID 7 (V): H 9.067 9.067 8.173 0.894 RESID 9 (Q): N 120.479 120.479 117.907 2.572 RESID 9 (Q): HA 3.860 3.860 4.185 -0.325 RESID 9 (Q): CA 55.899 55.899 56.216 -0.317 RESID 9 (Q): CB 29.822 29.822 29.019 0.803 RESID 9 (Q): H 8.305 8.305 8.291 0.014 RESID 10 (I): N 125.746 125.746 115.938 9.808 RESID 10 (I): HA 4.050 4.050 4.505 -0.455 RESID 10 (I): CA 60.287 60.287 59.804 0.483 RESID 10 (I): CB 37.150 37.150 39.687 -2.537 RESID 10 (I): H 10.040 10.040 8.184 1.856 RESID 11 (T): HA 4.459 4.459 4.468 -0.009 RESID 11 (T): CA 60.124 60.124 60.882 -0.758 RESID 11 (T): CB 71.036 71.036 69.935 1.101 RESID 12 (D): N 121.634 121.634 121.185 0.449 RESID 12 (D): HA 4.233 4.233 4.368 -0.135 RESID 12 (D): CA 57.791 57.791 57.679 0.112 RESID 12 (D): CB 40.845 40.845 40.109 0.736 RESID 12 (D): H 8.892 8.892 8.795 0.097 RESID 13 (E): N 117.207 117.207 118.812 -1.605 RESID 13 (E): HA 3.849 3.849 4.198 -0.349 RESID 13 (E): CA 59.683 59.683 58.545 1.138 RESID 13 (E): CB 29.155 29.155 29.411 -0.256 RESID 13 (E): H 8.421 8.421 8.853 -0.432 RESID 14 (E): N 118.579 118.579 117.516 1.063 RESID 14 (E): HA 3.977 3.977 4.283 -0.306 RESID 14 (E): CA 58.493 58.493 57.127 1.366 RESID 14 (E): CB 31.415 31.415 30.343 1.072 RESID 14 (E): H 7.647 7.647 7.936 -0.289 RESID 15 (F): N 122.867 122.867 118.921 3.946 RESID 15 (F): HA 3.845 3.845 4.576 -0.731 RESID 15 (F): CA 61.006 61.006 59.449 1.557 RESID 15 (F): CB 39.857 39.857 40.944 -1.087 RESID 15 (F): H 8.823 8.823 8.069 0.754 RESID 16 (K): N 115.192 115.192 118.753 -3.561 RESID 16 (K): HA 3.963 3.963 4.263 -0.300 RESID 16 (K): CA 58.086 58.086 57.687 0.399 RESID 16 (K): CB 32.608 32.608 32.130 0.478 RESID 16 (K): H 7.742 7.742 8.302 -0.560 RESID 17 (T): N 108.709 108.709 111.365 -2.656 RESID 17 (T): HA 4.269 4.269 4.252 0.017 RESID 17 (T): CA 61.767 61.767 62.690 -0.923 RESID 17 (T): CB 69.956 69.956 69.194 0.762 RESID 17 (T): H 7.518 7.518 7.935 -0.417 RESID 18 (I): N 124.707 124.707 119.463 5.244 RESID 18 (I): HA 3.612 3.612 4.490 -0.878 RESID 18 (I): CA 59.401 59.401 56.972 2.429 RESID 18 (I): CB 38.283 38.283 37.799 0.484 RESID 18 (I): H 7.063 7.063 7.171 -0.108 RESID 20 (K): N 124.646 124.646 119.628 5.018 RESID 20 (K): HA 3.709 3.709 3.985 -0.276 RESID 20 (K): CA 59.180 59.180 58.926 0.254 RESID 20 (K): CB 31.439 31.439 31.584 -0.145 RESID 20 (K): H 8.639 8.639 8.847 -0.208 RESID 21 (Y): N 115.093 115.093 117.947 -2.854 RESID 21 (Y): HA 4.314 4.314 4.303 0.011 RESID 21 (Y): CA 58.914 58.914 60.044 -1.130 RESID 21 (Y): CB 36.177 36.177 37.633 -1.456 RESID 21 (Y): H 7.897 7.897 8.361 -0.464 RESID 22 (Q): N 119.745 119.745 116.322 3.423 RESID 22 (Q): HA 3.926 3.926 4.348 -0.422 RESID 22 (Q): CA 56.606 56.606 56.226 0.380 RESID 22 (Q): CB 29.465 29.465 30.009 -0.543 RESID 22 (Q): H 6.759 6.759 7.840 -1.081 RESID 23 (L): N 118.619 118.619 119.687 -1.068 RESID 23 (L): HA 3.852 3.852 4.040 -0.188 RESID 23 (L): CA 56.569 56.569 56.873 -0.304 RESID 23 (L): CB 43.590 43.590 42.575 1.015 RESID 23 (L): H 7.115 7.115 7.441 -0.326 RESID 24 (G): N 103.606 103.606 105.324 -1.718 RESID 24 (G): CA 46.923 46.923 45.021 1.902 RESID 24 (G): H 7.541 7.541 7.901 -0.360 RESID 25 (R): N 126.033 126.033 116.953 9.080 RESID 25 (R): HA 4.280 4.280 3.900 0.380 RESID 25 (R): CA 55.373 55.373 56.548 -1.175 RESID 25 (R): CB 29.946 29.946 28.061 1.885 RESID 25 (R): H 8.850 8.850 8.687 0.163 RESID 26 (L): N 121.287 121.287 119.118 2.169 RESID 26 (L): HA 4.258 4.258 4.432 -0.174 RESID 26 (L): CA 56.596 56.596 54.362 2.234 RESID 26 (L): CB 42.745 42.745 43.003 -0.258 RESID 26 (L): H 8.017 8.017 7.818 0.199 RESID 27 (T): N 110.943 110.943 114.763 -3.820 RESID 27 (T): HA 4.626 4.626 4.580 0.046 RESID 27 (T): CA 58.272 58.272 60.310 -2.038 RESID 27 (T): H 7.129 7.129 7.852 -0.723 RESID 28 (L): N 124.601 124.601 123.427 1.174 RESID 28 (L): HA 3.227 3.227 2.920 0.307 RESID 28 (L): CA 57.834 57.834 58.968 -1.134 RESID 28 (L): CB 39.912 39.912 41.505 -1.593 RESID 28 (L): H 8.404 8.404 7.988 0.416 RESID 29 (E): N 117.021 117.021 118.630 -1.609 RESID 29 (E): HA 3.886 3.886 3.920 -0.034 RESID 29 (E): CA 59.967 59.967 59.602 0.365 RESID 29 (E): CB 28.813 28.813 29.175 -0.362 RESID 29 (E): H 8.361 8.361 8.652 -0.291 RESID 30 (M): N 119.159 119.159 117.659 1.500 RESID 30 (M): HA 3.999 3.999 4.367 -0.368 RESID 30 (M): CA 58.946 58.946 57.480 1.466 RESID 30 (M): CB 31.941 31.941 31.921 0.020 RESID 30 (M): H 7.541 7.541 7.590 -0.049 RESID 31 (M): N 117.316 117.316 118.103 -0.787 RESID 31 (M): HA 3.833 3.833 4.026 -0.193 RESID 31 (M): CA 58.966 58.966 59.139 -0.173 RESID 31 (M): CB 32.253 32.253 32.206 0.047 RESID 31 (M): H 8.310 8.310 8.050 0.260 RESID 32 (N): N 116.639 116.639 119.203 -2.564 RESID 32 (N): HA 4.958 4.958 4.366 0.592 RESID 32 (N): CA 54.275 54.275 57.187 -2.912 RESID 32 (N): CB 36.915 36.915 38.781 -1.866 RESID 32 (N): H 8.728 8.728 8.605 0.123 RESID 33 (E): N 125.338 125.338 119.049 6.289 RESID 33 (E): HA 4.186 4.186 4.172 0.014 RESID 33 (E): CA 59.511 59.511 58.676 0.835 RESID 33 (E): CB 29.228 29.228 29.383 -0.155 RESID 33 (E): H 7.918 7.918 7.909 0.009 RESID 34 (I): N 119.962 119.962 121.460 -1.498 RESID 34 (I): HA 3.471 3.471 3.649 -0.178 RESID 34 (I): CA 65.794 65.794 65.228 0.566 RESID 34 (I): CB 37.922 37.922 37.847 0.075 RESID 34 (I): H 7.576 7.576 7.325 0.251 RESID 35 (V): N 119.021 119.021 118.620 0.401 RESID 35 (V): HA 3.575 3.575 3.811 -0.236 RESID 35 (V): CA 66.145 66.145 65.722 0.423 RESID 35 (V): CB 31.499 31.499 31.253 0.246 RESID 35 (V): H 8.657 8.657 8.434 0.223 RESID 36 (S): N 114.977 114.977 115.852 -0.875 RESID 36 (S): HA 4.171 4.171 4.198 -0.027 RESID 36 (S): CA 61.604 61.604 61.577 0.027 RESID 36 (S): CB 62.415 62.415 62.959 -0.544 RESID 36 (S): H 8.175 8.175 7.839 0.336 RESID 37 (K): N 119.000 119.000 121.993 -2.993 RESID 37 (K): HA 4.177 4.177 4.057 0.120 RESID 37 (K): CA 57.155 57.155 59.288 -2.133 RESID 37 (K): CB 30.380 30.380 32.394 -2.014 RESID 37 (K): H 7.283 7.283 7.843 -0.560 RESID 38 (M): N 119.061 119.061 117.385 1.676 RESID 38 (M): HA 3.430 3.430 3.904 -0.474 RESID 38 (M): CA 59.676 59.676 59.230 0.445 RESID 38 (M): CB 31.961 31.961 32.405 -0.444 RESID 38 (M): H 7.740 7.740 7.959 -0.219 RESID 39 (D): N 118.445 118.445 119.419 -0.974 RESID 39 (D): HA 4.090 4.090 4.530 -0.440 RESID 39 (D): CA 58.773 58.773 57.219 1.554 RESID 39 (D): CB 43.142 43.142 40.524 2.618 RESID 39 (D): H 8.603 8.603 8.053 0.550 RESID 40 (D): N 117.427 117.427 120.368 -2.941 RESID 40 (D): HA 4.189 4.189 4.444 -0.255 RESID 40 (D): CA 57.327 57.327 57.439 -0.112 RESID 40 (D): CB 41.041 41.041 40.919 0.122 RESID 40 (D): H 8.397 8.397 7.385 1.012 RESID 41 (F): N 119.507 119.507 120.258 -0.751 RESID 41 (F): HA 3.971 3.971 4.268 -0.297 RESID 41 (F): CA 62.162 62.162 60.322 1.840 RESID 41 (F): CB 39.498 39.498 39.090 0.408 RESID 41 (F): H 8.248 8.248 7.903 0.345 RESID 42 (L): N 118.072 118.072 120.180 -2.108 RESID 42 (L): HA 3.725 3.725 3.979 -0.254 RESID 42 (L): CA 57.168 57.168 57.812 -0.644 RESID 42 (L): CB 41.649 41.649 41.242 0.407 RESID 42 (L): H 8.203 8.203 8.257 -0.054 RESID 43 (M): N 121.878 121.878 118.781 3.097 RESID 43 (M): HA 4.063 4.063 4.213 -0.150 RESID 43 (M): CA 57.664 57.664 57.521 0.143 RESID 43 (M): CB 30.833 30.833 32.189 -1.356 RESID 43 (M): H 9.073 9.073 8.217 0.856 RESID 44 (K): N 122.276 122.276 118.934 3.342 RESID 44 (K): HA 3.865 3.865 4.038 -0.173 RESID 44 (K): CA 59.484 59.484 59.444 0.040 RESID 44 (K): CB 31.525 31.525 32.327 -0.802 RESID 44 (K): H 7.678 7.678 7.816 -0.138 RESID 46 (S): N 113.504 113.504 113.466 0.038 RESID 46 (S): HA 3.744 3.744 4.033 -0.289 RESID 46 (S): CA 61.358 61.358 61.333 0.025 RESID 46 (S): CB 62.674 62.674 63.090 -0.416 RESID 46 (S): H 8.467 8.467 8.045 0.422 RESID 47 (K): N 120.235 120.235 121.383 -1.148 RESID 47 (K): HA 3.955 3.955 4.440 -0.485 RESID 47 (K): CA 58.814 58.814 58.124 0.690 RESID 47 (K): CB 32.013 32.013 31.980 0.033 RESID 47 (K): H 7.659 7.659 7.465 0.194 RESID 48 (I): N 120.699 120.699 118.893 1.806 RESID 48 (I): HA 3.465 3.465 3.926 -0.461 RESID 48 (I): CA 66.092 66.092 63.998 2.094 RESID 48 (I): CB 37.947 37.947 38.526 -0.579 RESID 48 (I): H 7.803 7.803 7.338 0.465 RESID 49 (L): N 118.686 118.686 118.420 0.266 RESID 49 (L): HA 4.065 4.065 4.105 -0.040 RESID 49 (L): CA 57.114 57.114 56.567 0.547 RESID 49 (L): CB 41.593 41.593 41.667 -0.074 RESID 49 (L): H 8.671 8.671 7.491 1.180 RESID 50 (G): N 103.264 103.264 106.085 -2.821 RESID 50 (G): CA 44.546 44.546 44.883 -0.337 RESID 50 (G): H 7.422 7.422 7.559 -0.137 RESID 51 (K): N 121.616 121.616 120.739 0.877 RESID 51 (K): HA 4.270 4.270 4.200 0.070 RESID 51 (K): CA 57.328 57.328 56.935 0.393 RESID 51 (K): CB 34.176 34.176 32.767 1.409 RESID 51 (K): H 7.227 7.227 7.552 -0.325 RESID 52 (T): N 112.472 112.472 111.872 0.600 RESID 52 (T): HA 4.363 4.363 4.555 -0.192 RESID 52 (T): CA 60.280 60.280 59.855 0.425 RESID 52 (T): CB 69.989 69.989 71.614 -1.625 RESID 52 (T): H 8.298 8.298 8.023 0.275 RESID 53 (N): N 118.660 118.660 118.667 -0.007 RESID 53 (N): HA 4.263 4.263 4.541 -0.278 RESID 53 (N): CA 56.566 56.566 55.119 1.447 RESID 53 (N): CB 38.190 38.190 38.000 0.190 RESID 53 (N): H 8.739 8.739 8.811 -0.072 RESID 54 (K): N 116.241 116.241 118.969 -2.728 RESID 54 (K): HA 4.084 4.084 4.168 -0.084 RESID 54 (K): CA 57.551 57.551 58.307 -0.756 RESID 54 (K): CB 32.378 32.378 32.423 -0.045 RESID 54 (K): H 7.949 7.949 7.716 0.233 RESID 55 (Q): N 116.389 116.389 116.962 -0.573 RESID 55 (Q): HA 4.183 4.183 4.312 -0.129 RESID 55 (Q): CA 55.621 55.621 56.142 -0.522 RESID 55 (Q): CB 30.523 30.523 29.804 0.719 RESID 55 (Q): H 7.492 7.492 7.772 -0.280 RESID 56 (L): N 120.014 120.014 122.218 -2.204 RESID 56 (L): HA 4.447 4.447 4.095 0.352 RESID 56 (L): CA 55.325 55.325 55.778 -0.453 RESID 56 (L): CB 43.024 43.024 42.302 0.722 RESID 56 (L): H 7.137 7.137 7.988 -0.851 RESID 57 (T): N 115.673 115.673 117.661 -1.988 RESID 57 (T): HA 4.491 4.491 4.643 -0.152 RESID 57 (T): CA 59.638 59.638 60.161 -0.523 RESID 57 (T): CB 71.233 71.233 70.433 0.800 RESID 57 (T): H 8.986 8.986 7.900 1.086 RESID 58 (R): N 121.180 121.180 121.480 -0.300 RESID 58 (R): HA 3.877 3.877 3.967 -0.090 RESID 58 (R): CA 59.817 59.817 59.744 0.073 RESID 58 (R): CB 29.331 29.331 29.327 0.004 RESID 58 (R): H 8.783 8.783 8.770 0.013 RESID 59 (S): N 113.863 113.863 113.555 0.308 RESID 59 (S): HA 4.116 4.116 4.444 -0.328 RESID 59 (S): CA 60.988 60.988 61.539 -0.551 RESID 59 (S): CB 62.156 62.156 62.466 -0.310 RESID 59 (S): H 8.198 8.198 8.621 -0.423 RESID 60 (D): N 122.780 122.780 121.239 1.541 RESID 60 (D): HA 4.052 4.052 4.565 -0.513 RESID 60 (D): CA 56.538 56.538 56.613 -0.075 RESID 60 (D): CB 41.978 41.978 41.026 0.952 RESID 60 (D): H 7.623 7.623 7.878 -0.255 RESID 61 (R): N 117.219 117.219 120.049 -2.830 RESID 61 (R): HA 3.719 3.719 4.084 -0.365 RESID 61 (R): CA 59.537 59.537 59.494 0.043 RESID 61 (R): CB 29.604 29.604 30.676 -1.072 RESID 61 (R): H 7.966 7.966 7.995 -0.029 RESID 62 (E): N 118.341 118.341 120.261 -1.920 RESID 62 (E): HA 3.942 3.942 4.062 -0.120 RESID 62 (E): CA 59.036 59.036 59.408 -0.372 RESID 62 (E): CB 29.483 29.483 29.335 0.148 RESID 62 (E): H 7.556 7.556 8.735 -1.179 RESID 63 (V): N 116.650 116.650 116.462 0.188 RESID 63 (V): HA 3.581 3.581 3.432 0.149 RESID 63 (V): CA 64.617 64.617 65.007 -0.391 RESID 63 (V): CB 30.281 30.281 30.884 -0.602 RESID 63 (V): H 7.398 7.398 7.604 -0.206 RESID 64 (L): N 121.502 121.502 122.120 -0.618 RESID 64 (L): HA 3.708 3.708 4.415 -0.707 RESID 64 (L): CA 57.867 57.867 58.284 -0.417 RESID 64 (L): CB 41.936 41.936 41.171 0.765 RESID 64 (L): H 7.889 7.889 7.938 -0.049 RESID 65 (D): N 119.200 119.200 118.921 0.279 RESID 65 (D): HA 4.392 4.392 4.389 0.003 RESID 65 (D): CA 57.262 57.262 57.874 -0.612 RESID 65 (D): CB 39.725 39.725 40.794 -1.069 RESID 65 (D): H 7.846 7.846 8.093 -0.247 RESID 66 (N): N 120.252 120.252 119.207 1.045 RESID 66 (N): HA 4.503 4.503 4.546 -0.043 RESID 66 (N): CA 56.090 56.090 56.157 -0.067 RESID 66 (N): CB 38.019 38.019 38.788 -0.769 RESID 66 (N): H 7.480 7.480 7.650 -0.170 RESID 67 (W): N 122.830 122.830 121.731 1.099 RESID 67 (W): HA 4.499 4.499 4.520 -0.021 RESID 67 (W): CA 58.287 58.287 61.200 -2.913 RESID 67 (W): CB 28.064 28.064 29.040 -0.976 RESID 67 (W): H 8.730 8.730 8.494 0.236 RESID 68 (R): N 120.279 120.279 117.249 3.030 RESID 68 (R): HA 4.843 4.843 4.323 0.520 RESID 68 (R): CA 58.177 58.177 58.923 -0.746 RESID 68 (R): CB 28.306 28.306 29.877 -1.571 RESID 68 (R): H 7.976 7.976 8.124 -0.148 RESID 69 (E): N 121.656 121.656 121.480 0.176 RESID 69 (E): HA 4.282 4.282 4.261 0.021 RESID 69 (E): CA 59.305 59.305 58.921 0.384 RESID 69 (E): CB 29.982 29.982 29.394 0.588 RESID 69 (E): H 8.676 8.676 7.847 0.829 RESID 70 (L): N 120.066 120.066 117.722 2.344 RESID 70 (L): HA 4.135 4.135 4.333 -0.198 RESID 70 (L): CA 58.001 58.001 58.263 -0.262 RESID 70 (L): CB 42.370 42.370 41.420 0.950 RESID 70 (L): H 7.963 7.963 8.430 -0.467 RESID 71 (E): N 118.326 118.326 119.613 -1.287 RESID 71 (E): HA 3.565 3.565 4.330 -0.765 RESID 71 (E): CA 59.318 59.318 59.304 0.014 RESID 71 (E): CB 30.170 30.170 30.387 -0.217 RESID 71 (E): H 8.278 8.278 8.078 0.200 RESID 72 (M): N 117.881 117.881 114.959 2.922 RESID 72 (M): HA 4.163 4.163 4.605 -0.442 RESID 72 (M): CA 57.906 57.906 57.891 0.015 RESID 72 (M): CB 32.006 32.006 33.378 -1.372 RESID 72 (M): H 7.966 7.966 7.630 0.336 RESID 73 (K): N 119.844 119.844 119.816 0.028 RESID 73 (K): HA 4.057 4.057 4.266 -0.209 RESID 73 (K): CA 58.117 58.117 58.110 0.007 RESID 73 (K): CB 32.393 32.393 32.103 0.290 RESID 73 (K): H 7.959 7.959 8.014 -0.055 RESID 74 (A): N 120.588 120.588 121.337 -0.749 RESID 74 (A): HA 4.017 4.017 4.331 -0.314 RESID 74 (A): CA 53.110 53.110 52.309 0.801 RESID 74 (A): CB 18.496 18.496 19.411 -0.915 RESID 74 (A): H 7.504 7.504 7.567 -0.063 RESID 75 (R): N 111.895 111.895 116.660 -4.765 RESID 75 (R): HA 3.805 3.805 4.005 -0.200 RESID 75 (R): CA 57.373 57.373 56.773 0.600 RESID 75 (R): CB 27.396 27.396 27.295 0.101 RESID 75 (R): H 7.550 7.550 7.599 -0.049 RESID 76 (K): N 114.585 114.585 118.711 -4.126 RESID 76 (K): HA 4.114 4.114 4.305 -0.191 RESID 76 (K): CA 55.502 55.502 56.577 -1.075 RESID 76 (K): CB 32.276 32.276 34.756 -2.480 RESID 76 (K): H 7.810 7.810 8.062 -0.252 RESID 77 (R): N 119.199 119.199 125.355 -6.156 RESID 77 (R): HA 4.048 4.048 4.218 -0.170 RESID 77 (R): CA 55.690 55.690 55.596 0.094 RESID 77 (R): CB 30.476 30.476 29.600 0.876 RESID 77 (R): H 7.916 7.916 8.471 -0.555 RESID 78 (L): HA 4.163 4.163 4.142 0.021 RESID 80 (T): N 110.230 110.230 114.966 -4.736 RESID 80 (T): HA 4.526 4.526 4.216 0.310 RESID 80 (T): CA 58.081 58.081 61.615 -3.534 RESID 80 (T): CB 67.980 67.980 69.037 -1.057 RESID 80 (T): H 6.530 6.530 7.674 -1.144 RESID 81 (T): N 114.552 114.552 114.028 0.524 RESID 81 (T): HA 4.260 4.260 3.691 0.569 RESID 81 (T): CA 61.767 61.767 62.505 -0.739 RESID 81 (T): CB 68.383 68.383 69.611 -1.228 RESID 81 (T): H 7.674 7.674 8.043 -0.369 RESID 82 (L): N 127.155 127.155 125.065 2.090 RESID 82 (L): HA 3.992 3.992 4.232 -0.240 RESID 82 (L): CA 52.714 52.714 53.801 -1.087 RESID 82 (L): CB 39.378 39.378 40.283 -0.905 RESID 82 (L): H 8.465 8.465 7.505 0.960 RESID 83 (F): N 113.552 113.552 117.592 -4.040 RESID 83 (F): HA 5.922 5.922 5.513 0.409 RESID 83 (F): CA 53.664 53.664 53.577 0.087 RESID 83 (F): CB 43.049 43.049 41.805 1.244 RESID 83 (F): H 6.370 6.370 6.969 -0.599 RESID 84 (F): N 116.628 116.628 114.961 1.667 RESID 84 (F): HA 5.275 5.275 5.383 -0.108 RESID 84 (F): CA 55.351 55.351 55.929 -0.578 RESID 84 (F): CB 42.823 42.823 41.543 1.280 RESID 84 (F): H 9.579 9.579 7.790 1.789 RESID 85 (I): N 113.827 113.827 115.797 -1.970 RESID 85 (I): HA 5.142 5.142 5.146 -0.004 RESID 85 (I): CA 59.286 59.286 59.123 0.163 RESID 85 (I): CB 41.287 41.287 41.026 0.261 RESID 85 (I): H 9.410 9.410 8.671 0.739 RESID 86 (E): N 124.724 124.724 124.831 -0.107 RESID 86 (E): HA 3.625 3.625 4.002 -0.377 RESID 86 (E): CA 60.716 60.716 59.967 0.749 RESID 86 (E): CB 29.010 29.010 29.015 -0.005 RESID 86 (E): H 9.957 9.957 8.702 1.255 RESID 87 (T): N 106.336 106.336 111.351 -5.015 RESID 87 (T): HA 3.695 3.695 4.186 -0.491 RESID 87 (T): CA 63.680 63.680 64.531 -0.851 RESID 87 (T): CB 67.530 67.530 68.198 -0.668 RESID 87 (T): H 7.659 7.659 7.799 -0.140 RESID 88 (D): N 119.814 119.814 120.618 -0.804 RESID 88 (D): HA 4.214 4.214 4.501 -0.287 RESID 88 (D): CA 56.498 56.498 54.863 1.635 RESID 88 (D): CB 41.081 41.081 41.928 -0.847 RESID 88 (D): H 7.605 7.605 8.196 -0.591 RESID 89 (I): N 113.246 113.246 118.574 -5.328 RESID 89 (I): HA 3.814 3.814 4.053 -0.239 RESID 89 (I): CA 58.507 58.507 61.396 -2.889 RESID 89 (I): CB 36.800 36.800 38.128 -1.328 RESID 89 (I): H 6.538 6.538 6.955 -0.417 RESID 90 (R): N 119.499 119.499 122.860 -3.361 RESID 90 (R): HA 3.616 3.616 4.049 -0.433 RESID 90 (R): CA 62.065 62.065 61.277 0.788 RESID 90 (R): CB 28.893 28.893 28.449 0.444 RESID 90 (R): H 7.721 7.721 8.383 -0.662 RESID 92 (M): N 113.492 113.492 116.611 -3.119 RESID 92 (M): HA 4.175 4.175 4.387 -0.212 RESID 92 (M): CA 55.799 55.799 56.403 -0.604 RESID 92 (M): CB 33.950 33.950 34.080 -0.130 RESID 92 (M): H 7.549 7.549 7.658 -0.109 RESID 93 (L): N 117.943 117.943 119.242 -1.299 RESID 93 (L): HA 4.434 4.434 4.104 0.330 RESID 93 (L): CA 52.855 52.855 56.380 -3.526 RESID 93 (L): CB 42.859 42.859 42.428 0.431 RESID 93 (L): H 7.297 7.297 7.635 -0.338 RESID 94 (Q): N 121.536 121.536 115.306 6.230 RESID 94 (Q): HA 4.168 4.168 4.443 -0.275 RESID 94 (Q): CA 56.091 56.091 55.213 0.878 RESID 94 (Q): CB 29.163 29.163 32.121 -2.958 RESID 94 (Q): H 8.675 8.675 8.203 0.472 RESID 95 (D): N 123.380 123.380 125.089 -1.709 RESID 95 (D): HA 3.884 3.884 4.429 -0.545 RESID 95 (D): CA 58.493 58.493 56.877 1.616 RESID 95 (D): CB 40.180 40.180 40.845 -0.665 RESID 95 (D): H 8.804 8.804 8.825 -0.021 RESID 96 (R): N 115.337 115.337 116.998 -1.661 RESID 96 (R): HA 4.089 4.089 4.387 -0.298 RESID 96 (R): CA 57.807 57.807 56.159 1.648 RESID 96 (R): CB 29.431 29.431 29.832 -0.401 RESID 96 (R): H 8.652 8.652 7.762 0.890 RESID 97 (L): N 118.485 118.485 122.167 -3.682 RESID 97 (L): HA 4.390 4.390 4.116 0.274 RESID 97 (L): CA 54.411 54.411 55.640 -1.229 RESID 97 (L): CB 44.094 44.094 42.477 1.617 RESID 97 (L): H 7.776 7.776 7.379 0.397 RESID 98 (R): N 119.863 119.863 115.177 4.686 RESID 98 (R): HA 3.909 3.909 4.102 -0.193 RESID 98 (R): CA 62.291 62.291 56.642 5.649 RESID 98 (R): CB 27.825 27.825 28.636 -0.811 RESID 98 (R): H 7.553 7.553 7.760 -0.207 RESID 100 (S): N 111.387 111.387 116.467 -5.080 RESID 100 (S): HA 4.360 4.360 4.468 -0.108 RESID 100 (S): CA 59.923 59.923 60.021 -0.098 RESID 100 (S): CB 63.304 63.304 64.557 -1.253 RESID 100 (S): H 7.616 7.616 8.605 -0.989 RESID 101 (F): N 123.367 123.367 123.521 -0.154 RESID 101 (F): HA 3.706 3.706 4.143 -0.437 RESID 101 (F): CA 62.716 62.716 60.883 1.833 RESID 101 (F): CB 38.645 38.645 38.426 0.219 RESID 101 (F): H 7.722 7.722 8.305 -0.583 RESID 102 (A): N 117.466 117.466 118.986 -1.520 RESID 102 (A): HA 3.876 3.876 4.189 -0.313 RESID 102 (A): CA 54.538 54.538 54.653 -0.115 RESID 102 (A): CB 18.130 18.130 18.249 -0.119 RESID 102 (A): H 8.525 8.525 8.812 -0.287 RESID 103 (K): N 115.077 115.077 115.965 -0.888 RESID 103 (K): HA 4.065 4.065 4.337 -0.272 RESID 103 (K): CA 56.736 56.736 57.446 -0.710 RESID 103 (K): CB 32.047 32.047 32.934 -0.887 RESID 103 (K): H 7.000 7.000 8.004 -1.004 RESID 104 (A): N 119.948 119.948 123.317 -3.369 RESID 104 (A): HA 3.808 3.808 4.341 -0.533 RESID 104 (A): CA 53.999 53.999 53.826 0.173 RESID 104 (A): CB 17.915 17.915 18.442 -0.527 RESID 104 (A): H 7.955 7.955 7.826 0.129 RESID 105 (I): N 116.011 116.011 120.625 -4.614 RESID 105 (I): HA 3.449 3.449 4.096 -0.647 RESID 105 (I): CA 64.199 64.199 64.578 -0.379 RESID 105 (I): CB 32.997 32.997 35.213 -2.216 RESID 105 (I): H 7.030 7.030 8.541 -1.511 RESID 106 (P): HA 4.033 4.033 4.448 -0.415 RESID 106 (P): CA 65.922 65.922 66.064 -0.142 RESID 106 (P): CB 30.963 30.963 31.012 -0.049 RESID 107 (C): N 115.533 115.533 115.707 -0.174 RESID 107 (C): HA 3.874 3.874 4.372 -0.498 RESID 107 (C): CA 61.937 61.937 61.949 -0.012 RESID 107 (C): CB 26.904 26.904 27.101 -0.197 RESID 107 (C): H 6.558 6.558 7.796 -1.238 RESID 108 (L): HA 3.853 3.853 4.386 -0.533 RESID 109 (R): N 120.576 120.576 118.623 1.953 RESID 109 (R): HA 4.392 4.392 4.276 0.116 RESID 109 (R): CA 58.461 58.461 58.559 -0.099 RESID 109 (R): CB 30.267 30.267 29.612 0.655 RESID 109 (R): H 8.507 8.507 8.075 0.432 RESID 110 (H): N 122.218 122.218 120.878 1.340 RESID 110 (H): HA 4.086 4.086 4.330 -0.244 RESID 110 (H): CA 60.758 60.758 59.141 1.617 RESID 110 (H): CB 30.895 30.895 29.809 1.085 RESID 110 (H): H 7.998 7.998 8.227 -0.229 RESID 111 (I): N 105.612 105.612 110.975 -5.363 RESID 111 (I): HA 4.330 4.330 4.358 -0.028 RESID 111 (I): CA 60.593 60.593 61.273 -0.680 RESID 111 (I): CB 36.950 36.950 38.852 -1.902 RESID 111 (I): H 6.904 6.904 7.335 -0.431 RESID 112 (R): N 114.782 114.782 117.585 -2.803 RESID 112 (R): HA 3.901 3.901 4.056 -0.155 RESID 112 (R): CA 57.315 57.315 56.728 0.587 RESID 112 (R): CB 26.240 26.240 26.767 -0.527 RESID 112 (R): H 7.660 7.660 8.161 -0.501 RESID 113 (R): N 114.996 114.996 118.334 -3.338 RESID 113 (R): HA 4.250 4.250 4.431 -0.181 RESID 113 (R): CA 55.654 55.654 56.096 -0.442 RESID 113 (R): CB 33.122 33.122 32.674 0.448 RESID 113 (R): H 8.149 8.149 7.951 0.198 RESID 114 (I): N 112.019 112.019 110.973 1.046 RESID 114 (I): HA 4.874 4.874 4.911 -0.037 RESID 114 (I): CA 56.602 56.602 59.553 -2.951 RESID 114 (I): CB 42.400 42.400 41.455 0.945 RESID 114 (I): H 6.810 6.810 7.318 -0.508 RESID 115 (R): N 122.894 122.894 118.774 4.120 RESID 115 (R): HA 4.357 4.357 4.691 -0.334 RESID 115 (R): CA 54.112 54.112 54.280 -0.168 RESID 115 (R): CB 33.058 33.058 34.789 -1.732 RESID 115 (R): H 8.822 8.822 8.314 0.508 RESID 116 (E): N 118.962 118.962 118.894 0.068 RESID 116 (E): HA 5.315 5.315 4.685 0.630 RESID 116 (E): CA 53.102 53.102 54.540 -1.438 RESID 116 (E): CB 34.934 34.934 32.060 2.874 RESID 116 (E): H 8.329 8.329 8.257 0.072 RESID 117 (E): N 124.627 124.627 124.519 0.108 RESID 117 (E): HA 4.531 4.531 4.529 0.002 RESID 117 (E): CA 55.112 55.112 55.035 0.077 RESID 117 (E): CB 33.333 33.333 31.898 1.435 RESID 117 (E): H 9.028 9.028 8.326 0.702 RESID 118 (R): N 127.916 127.916 128.509 -0.593 RESID 118 (R): HA 4.612 4.612 4.264 0.348 RESID 118 (R): CA 55.793 55.793 55.719 0.074 RESID 118 (R): CB 30.141 30.141 29.117 1.024 RESID 118 (R): H 8.952 8.952 8.697 0.255 RESID 119 (C): N 126.785 126.785 128.205 -1.420 RESID 119 (C): HA 4.658 4.658 4.695 -0.037 RESID 119 (C): CA 56.448 56.448 57.455 -1.006 RESID 119 (C): CB 28.192 28.192 26.609 1.583 RESID 119 (C): H 8.831 8.831 8.179 0.652 RESID 120 (G): N 117.456 117.456 114.790 2.666 RESID 120 (G): CA 44.512 44.512 45.597 -1.085 RESID 120 (G): H 8.873 8.873 8.308 0.565 RESID 122 (L): N 121.777 121.777 117.488 4.289 RESID 122 (L): HA 4.438 4.438 5.034 -0.596 RESID 122 (L): CA 53.609 53.609 52.881 0.728 RESID 122 (L): CB 44.979 44.979 45.678 -0.699 RESID 122 (L): H 7.270 7.270 7.366 -0.096 RESID 123 (T): N 118.668 118.668 114.144 4.524 RESID 123 (T): HA 4.407 4.407 4.851 -0.444 RESID 123 (T): CA 61.769 61.769 61.550 0.219 RESID 123 (T): CB 69.263 69.263 71.285 -2.022 RESID 123 (T): H 7.649 7.649 8.143 -0.494 RESID 124 (F): N 125.265 125.265 124.016 1.249 RESID 124 (F): HA 4.271 4.271 5.495 -1.224 RESID 124 (F): CA 56.587 56.587 55.141 1.446 RESID 124 (F): CB 42.028 42.028 41.431 0.597 RESID 124 (F): H 8.553 8.553 8.721 -0.168 RESID 125 (Y): N 118.544 118.544 116.785 1.759 RESID 125 (Y): HA 5.286 5.286 4.727 0.559 RESID 125 (Y): CA 55.750 55.750 56.623 -0.873 RESID 125 (Y): CB 40.118 40.118 40.573 -0.455 RESID 125 (Y): H 8.616 8.616 8.122 0.494 RESID 126 (Y): N 115.848 115.848 118.151 -2.303 RESID 126 (Y): HA 5.260 5.260 5.370 -0.110 RESID 126 (Y): CA 53.928 53.928 52.982 0.946 RESID 126 (Y): CB 37.942 37.942 39.644 -1.702 RESID 126 (Y): H 8.357 8.357 7.538 0.819 RESID 127 (P): HA 4.622 4.622 4.383 0.239 RESID 127 (P): CA 62.929 62.929 62.997 -0.068 RESID 128 (G): N 108.039 108.039 113.860 -5.821 RESID 128 (G): CA 44.707 44.707 45.215 -0.508 RESID 128 (G): H 7.730 7.730 7.766 -0.036 RESID 129 (S): N 114.228 114.228 113.841 0.387 RESID 129 (S): HA 4.438 4.438 4.750 -0.312 RESID 129 (S): CA 57.566 57.566 56.934 0.632 RESID 129 (S): CB 63.772 63.772 65.683 -1.911 RESID 129 (S): H 8.102 8.102 8.235 -0.133 N HA C CA CB H RESID 4 (I): 4.382 -0.453 ----- 1.259 -1.294 -0.064 RESID 5 (R): 1.757 0.350 ----- -2.909 -0.086 -0.407 RESID 6 (I): 2.556 -0.367 ----- 1.217 -0.856 0.558 RESID 7 (V): 7.041 -0.457 ----- 0.354 -0.942 0.894 RESID 9 (Q): 2.572 -0.325 ----- -0.317 0.803 0.014 RESID 10 (I): 9.808 -0.455 ----- 0.483 -2.537 1.856 RESID 11 (T): ----- -0.009 ----- -0.758 1.101 ----- RESID 12 (D): 0.449 -0.135 ----- 0.112 0.736 0.097 RESID 13 (E): -1.605 -0.349 ----- 1.138 -0.256 -0.432 RESID 14 (E): 1.063 -0.306 ----- 1.366 1.072 -0.289 RESID 15 (F): 3.946 -0.731 ----- 1.557 -1.087 0.754 RESID 16 (K): -3.561 -0.300 ----- 0.399 0.478 -0.560 RESID 17 (T): -2.656 0.017 ----- -0.923 0.762 -0.417 RESID 18 (I): 5.244 -0.878 ----- 2.429 0.484 -0.108 RESID 20 (K): 5.018 -0.276 ----- 0.254 -0.145 -0.208 RESID 21 (Y): -2.854 0.011 ----- -1.130 -1.456 -0.464 RESID 22 (Q): 3.423 -0.422 ----- 0.380 -0.543 -1.081 RESID 23 (L): -1.068 -0.188 ----- -0.304 1.015 -0.326 RESID 24 (G): -1.718 ----- ----- 1.902 ----- -0.360 RESID 25 (R): 9.080 0.380 ----- -1.175 1.885 0.163 RESID 26 (L): 2.169 -0.174 ----- 2.234 -0.258 0.199 RESID 27 (T): -3.820 0.046 ----- -2.038 ----- -0.723 RESID 28 (L): 1.174 0.307 ----- -1.134 -1.593 0.416 RESID 29 (E): -1.609 -0.034 ----- 0.365 -0.362 -0.291 RESID 30 (M): 1.500 -0.368 ----- 1.466 0.020 -0.049 RESID 31 (M): -0.787 -0.193 ----- -0.173 0.047 0.260 RESID 32 (N): -2.564 0.592 ----- -2.912 -1.866 0.123 RESID 33 (E): 6.289 0.014 ----- 0.835 -0.155 0.009 RESID 34 (I): -1.498 -0.178 ----- 0.566 0.075 0.251 RESID 35 (V): 0.401 -0.236 ----- 0.423 0.246 0.223 RESID 36 (S): -0.875 -0.027 ----- 0.027 -0.544 0.336 RESID 37 (K): -2.993 0.120 ----- -2.133 -2.014 -0.560 RESID 38 (M): 1.676 -0.474 ----- 0.445 -0.444 -0.219 RESID 39 (D): -0.974 -0.440 ----- 1.554 2.618 0.550 RESID 40 (D): -2.941 -0.255 ----- -0.112 0.122 1.012 RESID 41 (F): -0.751 -0.297 ----- 1.840 0.408 0.345 RESID 42 (L): -2.108 -0.254 ----- -0.644 0.407 -0.054 RESID 43 (M): 3.097 -0.150 ----- 0.143 -1.356 0.856 RESID 44 (K): 3.342 -0.173 ----- 0.040 -0.802 -0.138 RESID 46 (S): 0.038 -0.289 ----- 0.025 -0.416 0.422 RESID 47 (K): -1.148 -0.485 ----- 0.690 0.033 0.194 RESID 48 (I): 1.806 -0.461 ----- 2.094 -0.579 0.465 RESID 49 (L): 0.266 -0.040 ----- 0.547 -0.074 1.180 RESID 50 (G): -2.821 ----- ----- -0.337 ----- -0.137 RESID 51 (K): 0.877 0.070 ----- 0.393 1.409 -0.325 RESID 52 (T): 0.600 -0.192 ----- 0.425 -1.625 0.275 RESID 53 (N): -0.007 -0.278 ----- 1.447 0.190 -0.072 RESID 54 (K): -2.728 -0.084 ----- -0.756 -0.045 0.233 RESID 55 (Q): -0.573 -0.129 ----- -0.522 0.719 -0.280 RESID 56 (L): -2.204 0.352 ----- -0.453 0.722 -0.851 RESID 57 (T): -1.988 -0.152 ----- -0.523 0.800 1.086 RESID 58 (R): -0.300 -0.090 ----- 0.073 0.004 0.013 RESID 59 (S): 0.308 -0.328 ----- -0.551 -0.310 -0.423 RESID 60 (D): 1.541 -0.513 ----- -0.075 0.952 -0.255 RESID 61 (R): -2.830 -0.365 ----- 0.043 -1.072 -0.029 RESID 62 (E): -1.920 -0.120 ----- -0.372 0.148 -1.179 RESID 63 (V): 0.188 0.149 ----- -0.391 -0.602 -0.206 RESID 64 (L): -0.618 -0.707 ----- -0.417 0.765 -0.049 RESID 65 (D): 0.279 0.003 ----- -0.612 -1.069 -0.247 RESID 66 (N): 1.045 -0.043 ----- -0.067 -0.769 -0.170 RESID 67 (W): 1.099 -0.021 ----- -2.913 -0.976 0.236 RESID 68 (R): 3.030 0.520 ----- -0.746 -1.571 -0.148 RESID 69 (E): 0.176 0.021 ----- 0.384 0.588 0.829 RESID 70 (L): 2.344 -0.198 ----- -0.262 0.950 -0.467 RESID 71 (E): -1.287 -0.765 ----- 0.014 -0.217 0.200 RESID 72 (M): 2.922 -0.442 ----- 0.015 -1.372 0.336 RESID 73 (K): 0.028 -0.209 ----- 0.007 0.290 -0.055 RESID 74 (A): -0.749 -0.314 ----- 0.801 -0.915 -0.063 RESID 75 (R): -4.765 -0.200 ----- 0.600 0.101 -0.049 RESID 76 (K): -4.126 -0.191 ----- -1.075 -2.480 -0.252 RESID 77 (R): -6.156 -0.170 ----- 0.094 0.876 -0.555 RESID 78 (L): ----- 0.021 ----- ----- ----- ----- RESID 80 (T): -4.736 0.310 ----- -3.534 -1.057 -1.144 RESID 81 (T): 0.524 0.569 ----- -0.739 -1.228 -0.369 RESID 82 (L): 2.090 -0.240 ----- -1.087 -0.905 0.960 RESID 83 (F): -4.040 0.409 ----- 0.087 1.244 -0.599 RESID 84 (F): 1.667 -0.108 ----- -0.578 1.280 1.789 RESID 85 (I): -1.970 -0.004 ----- 0.163 0.261 0.739 RESID 86 (E): -0.107 -0.377 ----- 0.749 -0.005 1.255 RESID 87 (T): -5.015 -0.491 ----- -0.851 -0.668 -0.140 RESID 88 (D): -0.804 -0.287 ----- 1.635 -0.847 -0.591 RESID 89 (I): -5.328 -0.239 ----- -2.889 -1.328 -0.417 RESID 90 (R): -3.361 -0.433 ----- 0.788 0.444 -0.662 RESID 92 (M): -3.119 -0.212 ----- -0.604 -0.130 -0.109 RESID 93 (L): -1.299 0.330 ----- -3.526 0.431 -0.338 RESID 94 (Q): 6.230 -0.275 ----- 0.878 -2.958 0.472 RESID 95 (D): -1.709 -0.545 ----- 1.616 -0.665 -0.021 RESID 96 (R): -1.661 -0.298 ----- 1.648 -0.401 0.890 RESID 97 (L): -3.682 0.274 ----- -1.229 1.617 0.397 RESID 98 (R): 4.686 -0.193 ----- 5.649 -0.811 -0.207 RESID 100 (S): -5.080 -0.108 ----- -0.098 -1.253 -0.989 RESID 101 (F): -0.154 -0.437 ----- 1.833 0.219 -0.583 RESID 102 (A): -1.520 -0.313 ----- -0.115 -0.119 -0.287 RESID 103 (K): -0.888 -0.272 ----- -0.710 -0.887 -1.004 RESID 104 (A): -3.369 -0.533 ----- 0.173 -0.527 0.129 RESID 105 (I): -4.614 -0.647 ----- -0.379 -2.216 -1.511 RESID 106 (P): ----- -0.415 ----- -0.142 -0.049 ----- RESID 107 (C): -0.174 -0.498 ----- -0.012 -0.197 -1.238 RESID 108 (L): ----- -0.533 ----- ----- ----- ----- RESID 109 (R): 1.953 0.116 ----- -0.099 0.655 0.432 RESID 110 (H): 1.340 -0.244 ----- 1.617 1.085 -0.229 RESID 111 (I): -5.363 -0.028 ----- -0.680 -1.902 -0.431 RESID 112 (R): -2.803 -0.155 ----- 0.587 -0.527 -0.501 RESID 113 (R): -3.338 -0.181 ----- -0.442 0.448 0.198 RESID 114 (I): 1.046 -0.037 ----- -2.951 0.945 -0.508 RESID 115 (R): 4.120 -0.334 ----- -0.168 -1.732 0.508 RESID 116 (E): 0.068 0.630 ----- -1.438 2.874 0.072 RESID 117 (E): 0.108 0.002 ----- 0.077 1.435 0.702 RESID 118 (R): -0.593 0.348 ----- 0.074 1.024 0.255 RESID 119 (C): -1.420 -0.037 ----- -1.006 1.583 0.652 RESID 120 (G): 2.666 ----- ----- -1.085 ----- 0.565 RESID 122 (L): 4.289 -0.596 ----- 0.728 -0.699 -0.096 RESID 123 (T): 4.524 -0.444 ----- 0.219 -2.022 -0.494 RESID 124 (F): 1.249 -1.224 ----- 1.446 0.597 -0.168 RESID 125 (Y): 1.759 0.559 ----- -0.873 -0.455 0.494 RESID 126 (Y): -2.303 -0.110 ----- 0.946 -1.702 0.819 RESID 127 (P): ----- 0.239 ----- -0.068 ----- ----- RESID 128 (G): -5.821 ----- ----- -0.508 ----- -0.036 RESID 129 (S): 0.387 -0.312 ----- 0.632 -1.911 -0.133 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 115 Average Difference: 0.091 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 124 Average Difference: 0.159 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 118 Average Difference: -0.001 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 112 Average Difference: 0.228 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 115 Average Difference: -0.002 +/- 0.586 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.763 120.763 121.922 -1.159 RESID 3 (D): HA 4.487 4.487 4.680 -0.193 RESID 3 (D): CA 54.131 54.131 54.748 -0.617 RESID 3 (D): CB 40.887 40.887 42.086 -1.199 RESID 3 (D): H 8.327 8.327 8.417 -0.090 RESID 4 (I): N 121.147 121.147 118.008 3.139 RESID 4 (I): HA 4.045 4.045 4.011 0.034 RESID 4 (I): CA 60.723 60.723 60.202 0.521 RESID 4 (I): CB 38.460 38.460 38.246 0.214 RESID 4 (I): H 7.971 7.971 8.170 -0.199 RESID 5 (R): N 123.685 123.685 120.634 3.051 RESID 5 (R): HA 4.471 4.471 4.250 0.221 RESID 5 (R): CA 54.419 54.419 56.955 -2.536 RESID 5 (R): CB 30.142 30.142 30.343 -0.202 RESID 5 (R): H 8.067 8.067 8.449 -0.382 RESID 6 (I): N 124.881 124.881 120.890 3.991 RESID 6 (I): HA 3.783 3.783 4.150 -0.367 RESID 6 (I): CA 63.441 63.441 61.705 1.736 RESID 6 (I): CB 38.184 38.184 39.114 -0.930 RESID 6 (I): H 9.083 9.083 8.434 0.649 RESID 7 (V): N 120.527 120.527 114.054 6.473 RESID 7 (V): HA 4.091 4.091 4.471 -0.380 RESID 7 (V): CA 58.665 58.665 58.853 -0.188 RESID 7 (V): CB 31.692 31.692 33.679 -1.987 RESID 7 (V): H 9.067 9.067 8.086 0.981 RESID 9 (Q): N 120.479 120.479 118.533 1.946 RESID 9 (Q): HA 3.860 3.860 4.197 -0.338 RESID 9 (Q): CA 55.899 55.899 56.278 -0.379 RESID 9 (Q): CB 29.822 29.822 28.788 1.034 RESID 9 (Q): H 8.305 8.305 8.441 -0.136 RESID 10 (I): N 125.746 125.746 118.325 7.421 RESID 10 (I): HA 4.050 4.050 4.585 -0.535 RESID 10 (I): CA 60.287 60.287 59.913 0.373 RESID 10 (I): CB 37.150 37.150 39.078 -1.928 RESID 10 (I): H 10.040 10.040 8.284 1.756 RESID 11 (T): HA 4.459 4.459 4.420 0.039 RESID 11 (T): CA 60.124 60.124 60.805 -0.681 RESID 11 (T): CB 71.036 71.036 69.773 1.263 RESID 12 (D): N 121.634 121.634 120.788 0.846 RESID 12 (D): HA 4.233 4.233 4.476 -0.243 RESID 12 (D): CA 57.791 57.791 57.404 0.388 RESID 12 (D): CB 40.845 40.845 40.492 0.353 RESID 12 (D): H 8.892 8.892 8.766 0.126 RESID 13 (E): N 117.207 117.207 117.521 -0.314 RESID 13 (E): HA 3.849 3.849 4.112 -0.263 RESID 13 (E): CA 59.683 59.683 59.005 0.677 RESID 13 (E): CB 29.155 29.155 29.420 -0.265 RESID 13 (E): H 8.421 8.421 8.613 -0.192 RESID 14 (E): N 118.579 118.579 118.255 0.324 RESID 14 (E): HA 3.977 3.977 4.414 -0.437 RESID 14 (E): CA 58.493 58.493 57.190 1.303 RESID 14 (E): CB 31.415 31.415 30.044 1.371 RESID 14 (E): H 7.647 7.647 8.179 -0.532 RESID 15 (F): N 122.867 122.867 122.481 0.386 RESID 15 (F): HA 3.845 3.845 4.301 -0.456 RESID 15 (F): CA 61.006 61.006 60.945 0.061 RESID 15 (F): CB 39.857 39.857 39.353 0.504 RESID 15 (F): H 8.823 8.823 8.864 -0.040 RESID 16 (K): N 115.192 115.192 119.004 -3.812 RESID 16 (K): HA 3.963 3.963 4.146 -0.183 RESID 16 (K): CA 58.086 58.086 58.161 -0.075 RESID 16 (K): CB 32.608 32.608 31.439 1.169 RESID 16 (K): H 7.742 7.742 7.989 -0.247 RESID 17 (T): N 108.709 108.709 111.777 -3.068 RESID 17 (T): HA 4.269 4.269 4.272 -0.003 RESID 17 (T): CA 61.767 61.767 62.814 -1.047 RESID 17 (T): CB 69.956 69.956 69.468 0.488 RESID 17 (T): H 7.518 7.518 8.101 -0.583 RESID 18 (I): N 124.707 124.707 120.333 4.374 RESID 18 (I): HA 3.612 3.612 4.540 -0.928 RESID 18 (I): CA 59.401 59.401 57.072 2.329 RESID 18 (I): CB 38.283 38.283 38.322 -0.039 RESID 18 (I): H 7.063 7.063 7.256 -0.193 RESID 20 (K): N 124.646 124.646 118.191 6.455 RESID 20 (K): HA 3.709 3.709 3.841 -0.132 RESID 20 (K): CA 59.180 59.180 59.008 0.172 RESID 20 (K): CB 31.439 31.439 31.165 0.275 RESID 20 (K): H 8.639 8.639 8.425 0.214 RESID 21 (Y): N 115.093 115.093 118.871 -3.778 RESID 21 (Y): HA 4.314 4.314 4.287 0.027 RESID 21 (Y): CA 58.914 58.914 59.670 -0.756 RESID 21 (Y): CB 36.177 36.177 37.303 -1.126 RESID 21 (Y): H 7.897 7.897 7.638 0.259 RESID 22 (Q): N 119.745 119.745 116.337 3.408 RESID 22 (Q): HA 3.926 3.926 4.307 -0.381 RESID 22 (Q): CA 56.606 56.606 56.856 -0.250 RESID 22 (Q): CB 29.465 29.465 30.408 -0.943 RESID 22 (Q): H 6.759 6.759 8.108 -1.349 RESID 23 (L): N 118.619 118.619 117.716 0.903 RESID 23 (L): HA 3.852 3.852 4.063 -0.211 RESID 23 (L): CA 56.569 56.569 56.900 -0.331 RESID 23 (L): CB 43.590 43.590 42.264 1.326 RESID 23 (L): H 7.115 7.115 8.228 -1.113 RESID 24 (G): N 103.606 103.606 105.963 -2.357 RESID 24 (G): CA 46.923 46.923 46.315 0.608 RESID 24 (G): H 7.541 7.541 8.188 -0.647 RESID 25 (R): N 126.033 126.033 120.230 5.803 RESID 25 (R): HA 4.280 4.280 4.527 -0.247 RESID 25 (R): CA 55.373 55.373 55.670 -0.298 RESID 25 (R): CB 29.946 29.946 31.777 -1.831 RESID 25 (R): H 8.850 8.850 8.027 0.823 RESID 26 (L): N 121.287 121.287 119.964 1.323 RESID 26 (L): HA 4.258 4.258 4.451 -0.193 RESID 26 (L): CA 56.596 56.596 54.489 2.107 RESID 26 (L): CB 42.745 42.745 44.147 -1.402 RESID 26 (L): H 8.017 8.017 7.968 0.049 RESID 27 (T): N 110.943 110.943 108.878 2.065 RESID 27 (T): HA 4.626 4.626 4.718 -0.092 RESID 27 (T): CA 58.272 58.272 59.520 -1.248 RESID 27 (T): H 7.129 7.129 7.821 -0.692 RESID 28 (L): N 124.601 124.601 122.914 1.687 RESID 28 (L): HA 3.227 3.227 3.639 -0.412 RESID 28 (L): CA 57.834 57.834 59.081 -1.247 RESID 28 (L): CB 39.912 39.912 41.585 -1.673 RESID 28 (L): H 8.404 8.404 8.159 0.245 RESID 29 (E): N 117.021 117.021 119.116 -2.095 RESID 29 (E): HA 3.886 3.886 3.970 -0.084 RESID 29 (E): CA 59.967 59.967 59.661 0.306 RESID 29 (E): CB 28.813 28.813 29.212 -0.399 RESID 29 (E): H 8.361 8.361 8.649 -0.288 RESID 30 (M): N 119.159 119.159 117.235 1.924 RESID 30 (M): HA 3.999 3.999 4.469 -0.470 RESID 30 (M): CA 58.946 58.946 57.447 1.500 RESID 30 (M): CB 31.941 31.941 32.015 -0.074 RESID 30 (M): H 7.541 7.541 7.346 0.195 RESID 31 (M): N 117.316 117.316 118.377 -1.061 RESID 31 (M): HA 3.833 3.833 4.021 -0.188 RESID 31 (M): CA 58.966 58.966 59.083 -0.117 RESID 31 (M): CB 32.253 32.253 32.269 -0.016 RESID 31 (M): H 8.310 8.310 8.343 -0.033 RESID 32 (N): N 116.639 116.639 119.229 -2.590 RESID 32 (N): HA 4.958 4.958 4.451 0.507 RESID 32 (N): CA 54.275 54.275 56.500 -2.225 RESID 32 (N): CB 36.915 36.915 38.348 -1.433 RESID 32 (N): H 8.728 8.728 8.562 0.166 RESID 33 (E): N 125.338 125.338 119.400 5.938 RESID 33 (E): HA 4.186 4.186 4.171 0.015 RESID 33 (E): CA 59.511 59.511 58.648 0.863 RESID 33 (E): CB 29.228 29.228 29.466 -0.238 RESID 33 (E): H 7.918 7.918 7.913 0.005 RESID 34 (I): N 119.962 119.962 121.578 -1.616 RESID 34 (I): HA 3.471 3.471 3.564 -0.093 RESID 34 (I): CA 65.794 65.794 65.361 0.433 RESID 34 (I): CB 37.922 37.922 37.929 -0.007 RESID 34 (I): H 7.576 7.576 7.433 0.143 RESID 35 (V): N 119.021 119.021 118.293 0.728 RESID 35 (V): HA 3.575 3.575 3.639 -0.064 RESID 35 (V): CA 66.145 66.145 66.376 -0.231 RESID 35 (V): CB 31.499 31.499 31.315 0.184 RESID 35 (V): H 8.657 8.657 8.292 0.365 RESID 36 (S): N 114.977 114.977 116.378 -1.401 RESID 36 (S): HA 4.171 4.171 4.191 -0.020 RESID 36 (S): CA 61.604 61.604 61.748 -0.144 RESID 36 (S): CB 62.415 62.415 63.191 -0.775 RESID 36 (S): H 8.175 8.175 7.847 0.328 RESID 37 (K): N 119.000 119.000 121.973 -2.973 RESID 37 (K): HA 4.177 4.177 4.024 0.153 RESID 37 (K): CA 57.155 57.155 58.783 -1.628 RESID 37 (K): CB 30.380 30.380 32.222 -1.842 RESID 37 (K): H 7.283 7.283 7.749 -0.466 RESID 38 (M): N 119.061 119.061 118.356 0.705 RESID 38 (M): HA 3.430 3.430 3.897 -0.467 RESID 38 (M): CA 59.676 59.676 59.317 0.359 RESID 38 (M): CB 31.961 31.961 32.614 -0.653 RESID 38 (M): H 7.740 7.740 7.884 -0.144 RESID 39 (D): N 118.445 118.445 118.396 0.049 RESID 39 (D): HA 4.090 4.090 4.510 -0.420 RESID 39 (D): CA 58.773 58.773 57.340 1.433 RESID 39 (D): CB 43.142 43.142 40.574 2.568 RESID 39 (D): H 8.603 8.603 8.043 0.560 RESID 40 (D): N 117.427 117.427 120.434 -3.007 RESID 40 (D): HA 4.189 4.189 4.385 -0.196 RESID 40 (D): CA 57.327 57.327 57.270 0.057 RESID 40 (D): CB 41.041 41.041 40.813 0.228 RESID 40 (D): H 8.397 8.397 7.481 0.916 RESID 41 (F): N 119.507 119.507 119.775 -0.268 RESID 41 (F): HA 3.971 3.971 4.189 -0.218 RESID 41 (F): CA 62.162 62.162 60.540 1.622 RESID 41 (F): CB 39.498 39.498 39.065 0.434 RESID 41 (F): H 8.248 8.248 7.848 0.400 RESID 42 (L): N 118.072 118.072 120.059 -1.987 RESID 42 (L): HA 3.725 3.725 4.203 -0.478 RESID 42 (L): CA 57.168 57.168 57.643 -0.475 RESID 42 (L): CB 41.649 41.649 41.306 0.343 RESID 42 (L): H 8.203 8.203 8.336 -0.133 RESID 43 (M): N 121.878 121.878 119.216 2.662 RESID 43 (M): HA 4.063 4.063 4.243 -0.180 RESID 43 (M): CA 57.664 57.664 57.926 -0.262 RESID 43 (M): CB 30.833 30.833 32.361 -1.528 RESID 43 (M): H 9.073 9.073 8.273 0.800 RESID 44 (K): N 122.276 122.276 119.330 2.946 RESID 44 (K): HA 3.865 3.865 4.027 -0.162 RESID 44 (K): CA 59.484 59.484 59.320 0.164 RESID 44 (K): CB 31.525 31.525 32.080 -0.555 RESID 44 (K): H 7.678 7.678 7.909 -0.231 RESID 46 (S): N 113.504 113.504 113.612 -0.108 RESID 46 (S): HA 3.744 3.744 4.168 -0.424 RESID 46 (S): CA 61.358 61.358 61.106 0.252 RESID 46 (S): CB 62.674 62.674 63.090 -0.416 RESID 46 (S): H 8.467 8.467 7.970 0.497 RESID 47 (K): N 120.235 120.235 119.301 0.934 RESID 47 (K): HA 3.955 3.955 4.229 -0.274 RESID 47 (K): CA 58.814 58.814 58.056 0.758 RESID 47 (K): CB 32.013 32.013 32.061 -0.048 RESID 47 (K): H 7.659 7.659 7.449 0.210 RESID 48 (I): N 120.699 120.699 119.133 1.566 RESID 48 (I): HA 3.465 3.465 3.965 -0.500 RESID 48 (I): CA 66.092 66.092 63.630 2.462 RESID 48 (I): CB 37.947 37.947 38.708 -0.761 RESID 48 (I): H 7.803 7.803 7.337 0.466 RESID 49 (L): N 118.686 118.686 120.525 -1.839 RESID 49 (L): HA 4.065 4.065 4.113 -0.048 RESID 49 (L): CA 57.114 57.114 56.512 0.602 RESID 49 (L): CB 41.593 41.593 41.303 0.290 RESID 49 (L): H 8.671 8.671 7.641 1.030 RESID 50 (G): N 103.264 103.264 104.439 -1.175 RESID 50 (G): CA 44.546 44.546 44.734 -0.188 RESID 50 (G): H 7.422 7.422 7.457 -0.035 RESID 51 (K): N 121.616 121.616 119.376 2.240 RESID 51 (K): HA 4.270 4.270 4.747 -0.477 RESID 51 (K): CA 57.328 57.328 54.687 2.641 RESID 51 (K): CB 34.176 34.176 34.357 -0.181 RESID 51 (K): H 7.227 7.227 7.508 -0.281 RESID 52 (T): N 112.472 112.472 114.185 -1.713 RESID 52 (T): HA 4.363 4.363 4.693 -0.330 RESID 52 (T): CA 60.280 60.280 60.175 0.105 RESID 52 (T): CB 69.989 69.989 70.656 -0.667 RESID 52 (T): H 8.298 8.298 7.906 0.392 RESID 53 (N): N 118.660 118.660 119.339 -0.679 RESID 53 (N): HA 4.263 4.263 4.605 -0.342 RESID 53 (N): CA 56.566 56.566 54.657 1.909 RESID 53 (N): CB 38.190 38.190 38.287 -0.097 RESID 53 (N): H 8.739 8.739 8.777 -0.038 RESID 54 (K): N 116.241 116.241 118.401 -2.160 RESID 54 (K): HA 4.084 4.084 4.085 -0.001 RESID 54 (K): CA 57.551 57.551 58.345 -0.794 RESID 54 (K): CB 32.378 32.378 32.532 -0.154 RESID 54 (K): H 7.949 7.949 7.470 0.479 RESID 55 (Q): N 116.389 116.389 117.139 -0.750 RESID 55 (Q): HA 4.183 4.183 4.302 -0.119 RESID 55 (Q): CA 55.621 55.621 55.829 -0.208 RESID 55 (Q): CB 30.523 30.523 29.430 1.093 RESID 55 (Q): H 7.492 7.492 7.863 -0.371 RESID 56 (L): N 120.014 120.014 122.527 -2.513 RESID 56 (L): HA 4.447 4.447 4.087 0.360 RESID 56 (L): CA 55.325 55.325 55.432 -0.107 RESID 56 (L): CB 43.024 43.024 42.355 0.669 RESID 56 (L): H 7.137 7.137 7.831 -0.694 RESID 57 (T): N 115.673 115.673 117.631 -1.958 RESID 57 (T): HA 4.491 4.491 4.577 -0.086 RESID 57 (T): CA 59.638 59.638 60.053 -0.415 RESID 57 (T): CB 71.233 71.233 70.642 0.591 RESID 57 (T): H 8.986 8.986 7.897 1.089 RESID 58 (R): N 121.180 121.180 120.486 0.694 RESID 58 (R): HA 3.877 3.877 4.057 -0.180 RESID 58 (R): CA 59.817 59.817 59.538 0.279 RESID 58 (R): CB 29.331 29.331 29.894 -0.563 RESID 58 (R): H 8.783 8.783 8.729 0.054 RESID 59 (S): N 113.863 113.863 114.194 -0.331 RESID 59 (S): HA 4.116 4.116 4.109 0.007 RESID 59 (S): CA 60.988 60.988 61.556 -0.568 RESID 59 (S): CB 62.156 62.156 62.583 -0.427 RESID 59 (S): H 8.198 8.198 8.194 0.004 RESID 60 (D): N 122.780 122.780 120.894 1.886 RESID 60 (D): HA 4.052 4.052 4.502 -0.450 RESID 60 (D): CA 56.538 56.538 56.735 -0.197 RESID 60 (D): CB 41.978 41.978 41.035 0.944 RESID 60 (D): H 7.623 7.623 7.893 -0.270 RESID 61 (R): N 117.219 117.219 119.785 -2.566 RESID 61 (R): HA 3.719 3.719 4.098 -0.379 RESID 61 (R): CA 59.537 59.537 59.336 0.202 RESID 61 (R): CB 29.604 29.604 30.465 -0.861 RESID 61 (R): H 7.966 7.966 7.856 0.110 RESID 62 (E): N 118.341 118.341 120.298 -1.957 RESID 62 (E): HA 3.942 3.942 4.180 -0.238 RESID 62 (E): CA 59.036 59.036 59.477 -0.441 RESID 62 (E): CB 29.483 29.483 29.039 0.444 RESID 62 (E): H 7.556 7.556 8.391 -0.835 RESID 63 (V): N 116.650 116.650 117.225 -0.575 RESID 63 (V): HA 3.581 3.581 4.063 -0.482 RESID 63 (V): CA 64.617 64.617 65.764 -1.147 RESID 63 (V): CB 30.281 30.281 31.671 -1.390 RESID 63 (V): H 7.398 7.398 7.745 -0.347 RESID 64 (L): N 121.502 121.502 122.355 -0.853 RESID 64 (L): HA 3.708 3.708 4.162 -0.454 RESID 64 (L): CA 57.867 57.867 58.416 -0.549 RESID 64 (L): CB 41.936 41.936 41.157 0.779 RESID 64 (L): H 7.889 7.889 8.326 -0.437 RESID 65 (D): N 119.200 119.200 118.534 0.666 RESID 65 (D): HA 4.392 4.392 4.444 -0.052 RESID 65 (D): CA 57.262 57.262 57.947 -0.685 RESID 65 (D): CB 39.725 39.725 40.942 -1.217 RESID 65 (D): H 7.846 7.846 8.119 -0.273 RESID 66 (N): N 120.252 120.252 118.806 1.446 RESID 66 (N): HA 4.503 4.503 4.577 -0.074 RESID 66 (N): CA 56.090 56.090 56.001 0.089 RESID 66 (N): CB 38.019 38.019 39.171 -1.152 RESID 66 (N): H 7.480 7.480 7.786 -0.306 RESID 67 (W): N 122.830 122.830 123.265 -0.435 RESID 67 (W): HA 4.499 4.499 4.431 0.068 RESID 67 (W): CA 58.287 58.287 61.083 -2.796 RESID 67 (W): CB 28.064 28.064 29.307 -1.243 RESID 67 (W): H 8.730 8.730 8.773 -0.043 RESID 68 (R): N 120.279 120.279 118.303 1.976 RESID 68 (R): HA 4.843 4.843 3.374 1.469 RESID 68 (R): CA 58.177 58.177 58.116 0.061 RESID 68 (R): CB 28.306 28.306 28.769 -0.463 RESID 68 (R): H 7.976 7.976 7.991 -0.015 RESID 69 (E): N 121.656 121.656 121.198 0.458 RESID 69 (E): HA 4.282 4.282 4.149 0.133 RESID 69 (E): CA 59.305 59.305 58.832 0.473 RESID 69 (E): CB 29.982 29.982 29.295 0.687 RESID 69 (E): H 8.676 8.676 7.664 1.012 RESID 70 (L): N 120.066 120.066 116.846 3.220 RESID 70 (L): HA 4.135 4.135 4.314 -0.179 RESID 70 (L): CA 58.001 58.001 57.806 0.195 RESID 70 (L): CB 42.370 42.370 41.494 0.876 RESID 70 (L): H 7.963 7.963 7.721 0.242 RESID 71 (E): N 118.326 118.326 120.062 -1.736 RESID 71 (E): HA 3.565 3.565 3.997 -0.432 RESID 71 (E): CA 59.318 59.318 58.471 0.847 RESID 71 (E): CB 30.170 30.170 29.353 0.817 RESID 71 (E): H 8.278 8.278 7.737 0.541 RESID 72 (M): N 117.881 117.881 114.143 3.738 RESID 72 (M): HA 4.163 4.163 4.540 -0.377 RESID 72 (M): CA 57.906 57.906 57.471 0.435 RESID 72 (M): CB 32.006 32.006 33.254 -1.248 RESID 72 (M): H 7.966 7.966 7.564 0.402 RESID 73 (K): N 119.844 119.844 117.916 1.928 RESID 73 (K): HA 4.057 4.057 4.287 -0.231 RESID 73 (K): CA 58.117 58.117 57.331 0.786 RESID 73 (K): CB 32.393 32.393 32.334 0.059 RESID 73 (K): H 7.959 7.959 7.583 0.376 RESID 74 (A): N 120.588 120.588 121.572 -0.984 RESID 74 (A): HA 4.017 4.017 4.358 -0.341 RESID 74 (A): CA 53.110 53.110 52.447 0.663 RESID 74 (A): CB 18.496 18.496 19.166 -0.670 RESID 74 (A): H 7.504 7.504 7.586 -0.082 RESID 75 (R): N 111.895 111.895 115.280 -3.385 RESID 75 (R): HA 3.805 3.805 3.823 -0.018 RESID 75 (R): CA 57.373 57.373 57.210 0.163 RESID 75 (R): CB 27.396 27.396 27.541 -0.145 RESID 75 (R): H 7.550 7.550 8.190 -0.640 RESID 76 (K): N 114.585 114.585 117.623 -3.038 RESID 76 (K): HA 4.114 4.114 4.276 -0.162 RESID 76 (K): CA 55.502 55.502 55.515 -0.013 RESID 76 (K): CB 32.276 32.276 35.306 -3.030 RESID 76 (K): H 7.810 7.810 7.815 -0.005 RESID 77 (R): N 119.199 119.199 126.174 -6.975 RESID 77 (R): HA 4.048 4.048 4.644 -0.596 RESID 77 (R): CA 55.690 55.690 55.389 0.301 RESID 77 (R): CB 30.476 30.476 29.768 0.708 RESID 77 (R): H 7.916 7.916 8.495 -0.579 RESID 78 (L): HA 4.163 4.163 3.989 0.174 RESID 80 (T): N 110.230 110.230 111.722 -1.492 RESID 80 (T): HA 4.526 4.526 4.316 0.210 RESID 80 (T): CA 58.081 58.081 62.213 -4.132 RESID 80 (T): CB 67.980 67.980 69.439 -1.459 RESID 80 (T): H 6.530 6.530 7.798 -1.268 RESID 81 (T): N 114.552 114.552 116.272 -1.720 RESID 81 (T): HA 4.260 4.260 4.577 -0.317 RESID 81 (T): CA 61.767 61.767 62.553 -0.786 RESID 81 (T): CB 68.383 68.383 69.806 -1.423 RESID 81 (T): H 7.674 7.674 8.552 -0.878 RESID 82 (L): N 127.155 127.155 126.438 0.717 RESID 82 (L): HA 3.992 3.992 4.231 -0.239 RESID 82 (L): CA 52.714 52.714 53.910 -1.196 RESID 82 (L): CB 39.378 39.378 40.640 -1.262 RESID 82 (L): H 8.465 8.465 7.517 0.948 RESID 83 (F): N 113.552 113.552 117.517 -3.965 RESID 83 (F): HA 5.922 5.922 5.591 0.331 RESID 83 (F): CA 53.664 53.664 54.433 -0.769 RESID 83 (F): CB 43.049 43.049 42.209 0.840 RESID 83 (F): H 6.370 6.370 7.074 -0.704 RESID 84 (F): N 116.628 116.628 116.511 0.117 RESID 84 (F): HA 5.275 5.275 5.274 0.001 RESID 84 (F): CA 55.351 55.351 54.910 0.441 RESID 84 (F): CB 42.823 42.823 41.078 1.745 RESID 84 (F): H 9.579 9.579 7.643 1.936 RESID 85 (I): N 113.827 113.827 114.067 -0.240 RESID 85 (I): HA 5.142 5.142 5.054 0.088 RESID 85 (I): CA 59.286 59.286 59.498 -0.212 RESID 85 (I): CB 41.287 41.287 41.215 0.072 RESID 85 (I): H 9.410 9.410 8.247 1.163 RESID 86 (E): N 124.724 124.724 124.629 0.095 RESID 86 (E): HA 3.625 3.625 3.988 -0.363 RESID 86 (E): CA 60.716 60.716 60.387 0.329 RESID 86 (E): CB 29.010 29.010 29.623 -0.613 RESID 86 (E): H 9.957 9.957 8.625 1.332 RESID 87 (T): N 106.336 106.336 110.241 -3.905 RESID 87 (T): HA 3.695 3.695 4.215 -0.520 RESID 87 (T): CA 63.680 63.680 64.468 -0.788 RESID 87 (T): CB 67.530 67.530 68.034 -0.504 RESID 87 (T): H 7.659 7.659 8.341 -0.682 RESID 88 (D): N 119.814 119.814 119.747 0.067 RESID 88 (D): HA 4.214 4.214 4.918 -0.704 RESID 88 (D): CA 56.498 56.498 55.224 1.274 RESID 88 (D): CB 41.081 41.081 42.566 -1.485 RESID 88 (D): H 7.605 7.605 8.336 -0.731 RESID 89 (I): N 113.246 113.246 118.848 -5.602 RESID 89 (I): HA 3.814 3.814 4.372 -0.558 RESID 89 (I): CA 58.507 58.507 61.668 -3.161 RESID 89 (I): CB 36.800 36.800 39.388 -2.588 RESID 89 (I): H 6.538 6.538 7.379 -0.841 RESID 90 (R): N 119.499 119.499 122.986 -3.487 RESID 90 (R): HA 3.616 3.616 4.194 -0.578 RESID 90 (R): CA 62.065 62.065 60.872 1.193 RESID 90 (R): CB 28.893 28.893 28.517 0.376 RESID 90 (R): H 7.721 7.721 8.543 -0.822 RESID 92 (M): N 113.492 113.492 116.536 -3.044 RESID 92 (M): HA 4.175 4.175 4.443 -0.268 RESID 92 (M): CA 55.799 55.799 56.300 -0.501 RESID 92 (M): CB 33.950 33.950 34.213 -0.263 RESID 92 (M): H 7.549 7.549 7.670 -0.121 RESID 93 (L): N 117.943 117.943 119.483 -1.540 RESID 93 (L): HA 4.434 4.434 4.115 0.319 RESID 93 (L): CA 52.855 52.855 56.489 -3.634 RESID 93 (L): CB 42.859 42.859 42.267 0.592 RESID 93 (L): H 7.297 7.297 7.513 -0.216 RESID 94 (Q): N 121.536 121.536 115.911 5.625 RESID 94 (Q): HA 4.168 4.168 4.441 -0.273 RESID 94 (Q): CA 56.091 56.091 55.126 0.965 RESID 94 (Q): CB 29.163 29.163 32.001 -2.838 RESID 94 (Q): H 8.675 8.675 8.235 0.440 RESID 95 (D): N 123.380 123.380 125.114 -1.734 RESID 95 (D): HA 3.884 3.884 4.450 -0.566 RESID 95 (D): CA 58.493 58.493 56.814 1.679 RESID 95 (D): CB 40.180 40.180 40.868 -0.688 RESID 95 (D): H 8.804 8.804 8.833 -0.029 RESID 96 (R): N 115.337 115.337 115.618 -0.281 RESID 96 (R): HA 4.089 4.089 4.409 -0.320 RESID 96 (R): CA 57.807 57.807 56.008 1.799 RESID 96 (R): CB 29.431 29.431 30.012 -0.581 RESID 96 (R): H 8.652 8.652 7.904 0.748 RESID 97 (L): N 118.485 118.485 120.611 -2.126 RESID 97 (L): HA 4.390 4.390 4.109 0.281 RESID 97 (L): CA 54.411 54.411 55.577 -1.165 RESID 97 (L): CB 44.094 44.094 42.381 1.713 RESID 97 (L): H 7.776 7.776 7.423 0.353 RESID 98 (R): N 119.863 119.863 114.324 5.539 RESID 98 (R): HA 3.909 3.909 4.139 -0.230 RESID 98 (R): CA 62.291 62.291 56.544 5.747 RESID 98 (R): CB 27.825 27.825 28.206 -0.381 RESID 98 (R): H 7.553 7.553 7.810 -0.257 RESID 100 (S): N 111.387 111.387 116.298 -4.911 RESID 100 (S): HA 4.360 4.360 4.460 -0.100 RESID 100 (S): CA 59.923 59.923 59.477 0.446 RESID 100 (S): CB 63.304 63.304 63.759 -0.455 RESID 100 (S): H 7.616 7.616 8.567 -0.951 RESID 101 (F): N 123.367 123.367 122.697 0.670 RESID 101 (F): HA 3.706 3.706 4.064 -0.358 RESID 101 (F): CA 62.716 62.716 61.378 1.338 RESID 101 (F): CB 38.645 38.645 38.822 -0.177 RESID 101 (F): H 7.722 7.722 8.384 -0.662 RESID 102 (A): N 117.466 117.466 118.586 -1.120 RESID 102 (A): HA 3.876 3.876 4.111 -0.235 RESID 102 (A): CA 54.538 54.538 54.679 -0.141 RESID 102 (A): CB 18.130 18.130 18.232 -0.102 RESID 102 (A): H 8.525 8.525 8.796 -0.271 RESID 103 (K): N 115.077 115.077 116.907 -1.830 RESID 103 (K): HA 4.065 4.065 4.422 -0.357 RESID 103 (K): CA 56.736 56.736 57.657 -0.921 RESID 103 (K): CB 32.047 32.047 32.927 -0.880 RESID 103 (K): H 7.000 7.000 8.025 -1.025 RESID 104 (A): N 119.948 119.948 123.361 -3.413 RESID 104 (A): HA 3.808 3.808 4.350 -0.542 RESID 104 (A): CA 53.999 53.999 53.739 0.260 RESID 104 (A): CB 17.915 17.915 18.346 -0.431 RESID 104 (A): H 7.955 7.955 7.816 0.139 RESID 105 (I): N 116.011 116.011 120.628 -4.617 RESID 105 (I): HA 3.449 3.449 4.031 -0.582 RESID 105 (I): CA 64.199 64.199 64.672 -0.473 RESID 105 (I): CB 32.997 32.997 35.189 -2.192 RESID 105 (I): H 7.030 7.030 8.495 -1.465 RESID 106 (P): HA 4.033 4.033 4.465 -0.432 RESID 106 (P): CA 65.922 65.922 65.968 -0.046 RESID 106 (P): CB 30.963 30.963 31.129 -0.166 RESID 107 (C): N 115.533 115.533 115.736 -0.203 RESID 107 (C): HA 3.874 3.874 4.489 -0.615 RESID 107 (C): CA 61.937 61.937 61.411 0.526 RESID 107 (C): CB 26.904 26.904 27.476 -0.572 RESID 107 (C): H 6.558 6.558 7.831 -1.273 RESID 108 (L): HA 3.853 3.853 4.377 -0.524 RESID 109 (R): N 120.576 120.576 117.855 2.721 RESID 109 (R): HA 4.392 4.392 4.302 0.090 RESID 109 (R): CA 58.461 58.461 58.317 0.144 RESID 109 (R): CB 30.267 30.267 29.733 0.534 RESID 109 (R): H 8.507 8.507 8.017 0.490 RESID 110 (H): N 122.218 122.218 122.464 -0.246 RESID 110 (H): HA 4.086 4.086 4.372 -0.286 RESID 110 (H): CA 60.758 60.758 59.154 1.604 RESID 110 (H): CB 30.895 30.895 30.000 0.895 RESID 110 (H): H 7.998 7.998 8.331 -0.333 RESID 111 (I): N 105.612 105.612 110.809 -5.197 RESID 111 (I): HA 4.330 4.330 4.229 0.101 RESID 111 (I): CA 60.593 60.593 61.028 -0.435 RESID 111 (I): CB 36.950 36.950 38.985 -2.035 RESID 111 (I): H 6.904 6.904 7.233 -0.329 RESID 112 (R): N 114.782 114.782 117.197 -2.415 RESID 112 (R): HA 3.901 3.901 4.096 -0.195 RESID 112 (R): CA 57.315 57.315 57.160 0.155 RESID 112 (R): CB 26.240 26.240 26.988 -0.748 RESID 112 (R): H 7.660 7.660 7.965 -0.305 RESID 113 (R): N 114.996 114.996 115.593 -0.597 RESID 113 (R): HA 4.250 4.250 4.533 -0.283 RESID 113 (R): CA 55.654 55.654 56.544 -0.890 RESID 113 (R): CB 33.122 33.122 33.541 -0.419 RESID 113 (R): H 8.149 8.149 7.742 0.407 RESID 114 (I): N 112.019 112.019 112.569 -0.550 RESID 114 (I): HA 4.874 4.874 4.914 -0.040 RESID 114 (I): CA 56.602 56.602 59.131 -2.529 RESID 114 (I): CB 42.400 42.400 41.671 0.729 RESID 114 (I): H 6.810 6.810 7.309 -0.499 RESID 115 (R): N 122.894 122.894 117.888 5.006 RESID 115 (R): HA 4.357 4.357 4.605 -0.248 RESID 115 (R): CA 54.112 54.112 54.237 -0.125 RESID 115 (R): CB 33.058 33.058 34.563 -1.505 RESID 115 (R): H 8.822 8.822 8.168 0.654 RESID 116 (E): N 118.962 118.962 118.798 0.164 RESID 116 (E): HA 5.315 5.315 4.692 0.623 RESID 116 (E): CA 53.102 53.102 54.370 -1.268 RESID 116 (E): CB 34.934 34.934 32.187 2.748 RESID 116 (E): H 8.329 8.329 8.388 -0.059 RESID 117 (E): N 124.627 124.627 123.511 1.116 RESID 117 (E): HA 4.531 4.531 4.585 -0.054 RESID 117 (E): CA 55.112 55.112 55.435 -0.323 RESID 117 (E): CB 33.333 33.333 31.817 1.516 RESID 117 (E): H 9.028 9.028 8.406 0.622 RESID 118 (R): N 127.916 127.916 128.311 -0.395 RESID 118 (R): HA 4.612 4.612 4.411 0.201 RESID 118 (R): CA 55.793 55.793 55.464 0.329 RESID 118 (R): CB 30.141 30.141 29.229 0.912 RESID 118 (R): H 8.952 8.952 8.660 0.292 RESID 119 (C): N 126.785 126.785 128.345 -1.560 RESID 119 (C): HA 4.658 4.658 4.590 0.068 RESID 119 (C): CA 56.448 56.448 58.776 -2.328 RESID 119 (C): CB 28.192 28.192 28.228 -0.036 RESID 119 (C): H 8.831 8.831 8.221 0.610 RESID 120 (G): N 117.456 117.456 113.643 3.813 RESID 120 (G): CA 44.512 44.512 45.039 -0.527 RESID 120 (G): H 8.873 8.873 8.334 0.539 RESID 122 (L): N 121.777 121.777 118.496 3.281 RESID 122 (L): HA 4.438 4.438 4.522 -0.084 RESID 122 (L): CA 53.609 53.609 53.744 -0.135 RESID 122 (L): CB 44.979 44.979 46.159 -1.180 RESID 122 (L): H 7.270 7.270 7.694 -0.424 RESID 123 (T): N 118.668 118.668 115.141 3.527 RESID 123 (T): HA 4.407 4.407 4.634 -0.227 RESID 123 (T): CA 61.769 61.769 61.597 0.172 RESID 123 (T): CB 69.263 69.263 69.741 -0.478 RESID 123 (T): H 7.649 7.649 7.958 -0.309 RESID 124 (F): N 125.265 125.265 123.875 1.390 RESID 124 (F): HA 4.271 4.271 5.716 -1.445 RESID 124 (F): CA 56.587 56.587 55.368 1.219 RESID 124 (F): CB 42.028 42.028 41.871 0.157 RESID 124 (F): H 8.553 8.553 8.140 0.413 RESID 125 (Y): N 118.544 118.544 115.867 2.677 RESID 125 (Y): HA 5.286 5.286 4.864 0.422 RESID 125 (Y): CA 55.750 55.750 56.844 -1.094 RESID 125 (Y): CB 40.118 40.118 41.290 -1.172 RESID 125 (Y): H 8.616 8.616 8.248 0.368 RESID 126 (Y): N 115.848 115.848 118.126 -2.278 RESID 126 (Y): HA 5.260 5.260 5.449 -0.189 RESID 126 (Y): CA 53.928 53.928 52.716 1.212 RESID 126 (Y): CB 37.942 37.942 39.527 -1.585 RESID 126 (Y): H 8.357 8.357 7.679 0.678 RESID 127 (P): HA 4.622 4.622 4.498 0.124 RESID 127 (P): CA 62.929 62.929 63.070 -0.141 RESID 128 (G): N 108.039 108.039 111.465 -3.426 RESID 128 (G): CA 44.707 44.707 46.009 -1.302 RESID 128 (G): H 7.730 7.730 8.041 -0.311 RESID 129 (S): N 114.228 114.228 113.636 0.592 RESID 129 (S): HA 4.438 4.438 4.513 -0.075 RESID 129 (S): CA 57.566 57.566 58.462 -0.896 RESID 129 (S): CB 63.772 63.772 64.913 -1.141 RESID 129 (S): H 8.102 8.102 7.997 0.105 N HA C CA CB H RESID 4 (I): 3.139 0.034 ----- 0.521 0.214 -0.199 RESID 5 (R): 3.051 0.221 ----- -2.536 -0.202 -0.382 RESID 6 (I): 3.991 -0.367 ----- 1.736 -0.930 0.649 RESID 7 (V): 6.473 -0.380 ----- -0.188 -1.987 0.981 RESID 9 (Q): 1.946 -0.338 ----- -0.379 1.034 -0.136 RESID 10 (I): 7.421 -0.535 ----- 0.373 -1.928 1.756 RESID 11 (T): ----- 0.039 ----- -0.681 1.263 ----- RESID 12 (D): 0.846 -0.243 ----- 0.388 0.353 0.126 RESID 13 (E): -0.314 -0.263 ----- 0.677 -0.265 -0.192 RESID 14 (E): 0.324 -0.437 ----- 1.303 1.371 -0.532 RESID 15 (F): 0.386 -0.456 ----- 0.061 0.504 -0.040 RESID 16 (K): -3.812 -0.183 ----- -0.075 1.169 -0.247 RESID 17 (T): -3.068 -0.003 ----- -1.047 0.488 -0.583 RESID 18 (I): 4.374 -0.928 ----- 2.329 -0.039 -0.193 RESID 20 (K): 6.455 -0.132 ----- 0.172 0.275 0.214 RESID 21 (Y): -3.778 0.027 ----- -0.756 -1.126 0.259 RESID 22 (Q): 3.408 -0.381 ----- -0.250 -0.943 -1.349 RESID 23 (L): 0.903 -0.211 ----- -0.331 1.326 -1.113 RESID 24 (G): -2.357 ----- ----- 0.608 ----- -0.647 RESID 25 (R): 5.803 -0.247 ----- -0.298 -1.831 0.823 RESID 26 (L): 1.323 -0.193 ----- 2.107 -1.402 0.049 RESID 27 (T): 2.065 -0.092 ----- -1.248 ----- -0.692 RESID 28 (L): 1.687 -0.412 ----- -1.247 -1.673 0.245 RESID 29 (E): -2.095 -0.084 ----- 0.306 -0.399 -0.288 RESID 30 (M): 1.924 -0.470 ----- 1.500 -0.074 0.195 RESID 31 (M): -1.061 -0.188 ----- -0.117 -0.016 -0.033 RESID 32 (N): -2.590 0.507 ----- -2.225 -1.433 0.166 RESID 33 (E): 5.938 0.015 ----- 0.863 -0.238 0.005 RESID 34 (I): -1.616 -0.093 ----- 0.433 -0.007 0.143 RESID 35 (V): 0.728 -0.064 ----- -0.231 0.184 0.365 RESID 36 (S): -1.401 -0.020 ----- -0.144 -0.775 0.328 RESID 37 (K): -2.973 0.153 ----- -1.628 -1.842 -0.466 RESID 38 (M): 0.705 -0.467 ----- 0.359 -0.653 -0.144 RESID 39 (D): 0.049 -0.420 ----- 1.433 2.568 0.560 RESID 40 (D): -3.007 -0.196 ----- 0.057 0.228 0.916 RESID 41 (F): -0.268 -0.218 ----- 1.622 0.434 0.400 RESID 42 (L): -1.987 -0.478 ----- -0.475 0.343 -0.133 RESID 43 (M): 2.662 -0.180 ----- -0.262 -1.528 0.800 RESID 44 (K): 2.946 -0.162 ----- 0.164 -0.555 -0.231 RESID 46 (S): -0.108 -0.424 ----- 0.252 -0.416 0.497 RESID 47 (K): 0.934 -0.274 ----- 0.758 -0.048 0.210 RESID 48 (I): 1.566 -0.500 ----- 2.462 -0.761 0.466 RESID 49 (L): -1.839 -0.048 ----- 0.602 0.290 1.030 RESID 50 (G): -1.175 ----- ----- -0.188 ----- -0.035 RESID 51 (K): 2.240 -0.477 ----- 2.641 -0.181 -0.281 RESID 52 (T): -1.713 -0.330 ----- 0.105 -0.667 0.392 RESID 53 (N): -0.679 -0.342 ----- 1.909 -0.097 -0.038 RESID 54 (K): -2.160 -0.001 ----- -0.794 -0.154 0.479 RESID 55 (Q): -0.750 -0.119 ----- -0.208 1.093 -0.371 RESID 56 (L): -2.513 0.360 ----- -0.107 0.669 -0.694 RESID 57 (T): -1.958 -0.086 ----- -0.415 0.591 1.089 RESID 58 (R): 0.694 -0.180 ----- 0.279 -0.563 0.054 RESID 59 (S): -0.331 0.007 ----- -0.568 -0.427 0.004 RESID 60 (D): 1.886 -0.450 ----- -0.197 0.944 -0.270 RESID 61 (R): -2.566 -0.379 ----- 0.202 -0.861 0.110 RESID 62 (E): -1.957 -0.238 ----- -0.441 0.444 -0.835 RESID 63 (V): -0.575 -0.482 ----- -1.147 -1.390 -0.347 RESID 64 (L): -0.853 -0.454 ----- -0.549 0.779 -0.437 RESID 65 (D): 0.666 -0.052 ----- -0.685 -1.217 -0.273 RESID 66 (N): 1.446 -0.074 ----- 0.089 -1.152 -0.306 RESID 67 (W): -0.435 0.068 ----- -2.796 -1.243 -0.043 RESID 68 (R): 1.976 1.469 ----- 0.061 -0.463 -0.015 RESID 69 (E): 0.458 0.133 ----- 0.473 0.687 1.012 RESID 70 (L): 3.220 -0.179 ----- 0.195 0.876 0.242 RESID 71 (E): -1.736 -0.432 ----- 0.847 0.817 0.541 RESID 72 (M): 3.738 -0.377 ----- 0.435 -1.248 0.402 RESID 73 (K): 1.928 -0.231 ----- 0.786 0.059 0.376 RESID 74 (A): -0.984 -0.341 ----- 0.663 -0.670 -0.082 RESID 75 (R): -3.385 -0.018 ----- 0.163 -0.145 -0.640 RESID 76 (K): -3.038 -0.162 ----- -0.013 -3.030 -0.005 RESID 77 (R): -6.975 -0.596 ----- 0.301 0.708 -0.579 RESID 78 (L): ----- 0.174 ----- ----- ----- ----- RESID 80 (T): -1.492 0.210 ----- -4.132 -1.459 -1.268 RESID 81 (T): -1.720 -0.317 ----- -0.786 -1.423 -0.878 RESID 82 (L): 0.717 -0.239 ----- -1.196 -1.262 0.948 RESID 83 (F): -3.965 0.331 ----- -0.769 0.840 -0.704 RESID 84 (F): 0.117 0.001 ----- 0.441 1.745 1.936 RESID 85 (I): -0.240 0.088 ----- -0.212 0.072 1.163 RESID 86 (E): 0.095 -0.363 ----- 0.329 -0.613 1.332 RESID 87 (T): -3.905 -0.520 ----- -0.788 -0.504 -0.682 RESID 88 (D): 0.067 -0.704 ----- 1.274 -1.485 -0.731 RESID 89 (I): -5.602 -0.558 ----- -3.161 -2.588 -0.841 RESID 90 (R): -3.487 -0.578 ----- 1.193 0.376 -0.822 RESID 92 (M): -3.044 -0.268 ----- -0.501 -0.263 -0.121 RESID 93 (L): -1.540 0.319 ----- -3.634 0.592 -0.216 RESID 94 (Q): 5.625 -0.273 ----- 0.965 -2.838 0.440 RESID 95 (D): -1.734 -0.566 ----- 1.679 -0.688 -0.029 RESID 96 (R): -0.281 -0.320 ----- 1.799 -0.581 0.748 RESID 97 (L): -2.126 0.281 ----- -1.165 1.713 0.353 RESID 98 (R): 5.539 -0.230 ----- 5.747 -0.381 -0.257 RESID 100 (S): -4.911 -0.100 ----- 0.446 -0.455 -0.951 RESID 101 (F): 0.670 -0.358 ----- 1.338 -0.177 -0.662 RESID 102 (A): -1.120 -0.235 ----- -0.141 -0.102 -0.271 RESID 103 (K): -1.830 -0.357 ----- -0.921 -0.880 -1.025 RESID 104 (A): -3.413 -0.542 ----- 0.260 -0.431 0.139 RESID 105 (I): -4.617 -0.582 ----- -0.473 -2.192 -1.465 RESID 106 (P): ----- -0.432 ----- -0.046 -0.166 ----- RESID 107 (C): -0.203 -0.615 ----- 0.526 -0.572 -1.273 RESID 108 (L): ----- -0.524 ----- ----- ----- ----- RESID 109 (R): 2.721 0.090 ----- 0.144 0.534 0.490 RESID 110 (H): -0.246 -0.286 ----- 1.604 0.895 -0.333 RESID 111 (I): -5.197 0.101 ----- -0.435 -2.035 -0.329 RESID 112 (R): -2.415 -0.195 ----- 0.155 -0.748 -0.305 RESID 113 (R): -0.597 -0.283 ----- -0.890 -0.419 0.407 RESID 114 (I): -0.550 -0.040 ----- -2.529 0.729 -0.499 RESID 115 (R): 5.006 -0.248 ----- -0.125 -1.505 0.654 RESID 116 (E): 0.164 0.623 ----- -1.268 2.748 -0.059 RESID 117 (E): 1.116 -0.054 ----- -0.323 1.516 0.622 RESID 118 (R): -0.395 0.201 ----- 0.329 0.912 0.292 RESID 119 (C): -1.560 0.068 ----- -2.328 -0.036 0.610 RESID 120 (G): 3.813 ----- ----- -0.527 ----- 0.539 RESID 122 (L): 3.281 -0.084 ----- -0.135 -1.180 -0.424 RESID 123 (T): 3.527 -0.227 ----- 0.172 -0.478 -0.309 RESID 124 (F): 1.390 -1.445 ----- 1.219 0.157 0.413 RESID 125 (Y): 2.677 0.422 ----- -1.094 -1.172 0.368 RESID 126 (Y): -2.278 -0.189 ----- 1.212 -1.585 0.678 RESID 127 (P): ----- 0.124 ----- -0.141 ----- ----- RESID 128 (G): -3.426 ----- ----- -1.302 ----- -0.311 RESID 129 (S): 0.592 -0.075 ----- -0.896 -1.141 0.105 DATA CS_STAT_INFO N RMS: 2.807 ppm Count: 115 Average Difference: 0.023 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 124 Average Difference: 0.173 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 118 Average Difference: 0.014 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 112 Average Difference: 0.291 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 115 Average Difference: -0.004 +/- 0.624 ppm