For BMRB entry 17805: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 124.336 1.678 RESID 2 (A): HA 4.033 4.033 4.544 -0.511 RESID 2 (A): C 176.202 176.202 175.954 0.248 RESID 2 (A): CA 53.215 53.215 51.354 1.861 RESID 2 (A): CB 19.376 19.376 20.360 -0.984 RESID 2 (A): H 8.410 8.410 8.363 0.047 RESID 3 (L): N 123.255 123.255 123.196 0.059 RESID 3 (L): HA 4.646 4.646 4.724 -0.078 RESID 3 (L): CA 51.817 51.817 51.875 -0.058 RESID 3 (L): CB 43.557 43.557 43.048 0.508 RESID 3 (L): H 8.271 8.271 8.262 0.009 RESID 4 (P): HA 4.606 4.606 4.807 -0.201 RESID 4 (P): C 179.796 179.796 175.505 4.291 RESID 4 (P): CA 63.240 63.240 62.228 1.012 RESID 4 (P): CB 32.070 32.070 32.952 -0.882 RESID 5 (I): N 122.161 122.161 117.698 4.463 RESID 5 (I): HA 4.359 4.359 4.766 -0.407 RESID 5 (I): C 179.202 179.202 175.603 3.599 RESID 5 (I): CA 60.833 60.833 60.139 0.694 RESID 5 (I): CB 43.943 43.943 42.478 1.465 RESID 5 (I): H 8.317 8.317 7.790 0.527 RESID 6 (I): N 125.649 125.649 127.444 -1.795 RESID 6 (I): HA 4.921 4.921 4.568 0.353 RESID 6 (I): C 178.393 178.393 174.642 3.751 RESID 6 (I): CA 59.865 59.865 60.929 -1.064 RESID 6 (I): CB 40.264 40.264 39.808 0.456 RESID 6 (I): H 8.408 8.408 8.254 0.154 RESID 7 (V): N 125.741 125.741 126.739 -0.998 RESID 7 (V): HA 4.930 4.930 4.871 0.059 RESID 7 (V): C 178.215 178.215 174.014 4.201 RESID 7 (V): CA 60.363 60.363 59.860 0.503 RESID 7 (V): CB 34.759 34.759 35.462 -0.703 RESID 7 (V): H 9.155 9.155 9.039 0.116 RESID 8 (K): N 128.098 128.098 128.358 -0.260 RESID 8 (K): HA 5.232 5.232 5.416 -0.184 RESID 8 (K): C 178.353 178.353 174.452 3.901 RESID 8 (K): CA 55.275 55.275 54.731 0.544 RESID 8 (K): CB 34.935 34.935 35.424 -0.489 RESID 8 (K): H 9.174 9.174 8.882 0.292 RESID 9 (W): N 125.952 125.952 127.598 -1.646 RESID 9 (W): HA 5.185 5.185 5.027 0.158 RESID 9 (W): C 176.432 176.432 175.801 0.631 RESID 9 (W): CA 57.734 57.734 56.622 1.112 RESID 9 (W): CB 31.561 31.561 32.783 -1.222 RESID 9 (W): H 8.844 8.844 8.633 0.211 RESID 10 (G): N 117.044 117.044 116.948 0.096 RESID 10 (G): CA 47.101 47.101 45.355 1.746 RESID 10 (G): H 8.683 8.683 8.723 -0.041 RESID 11 (G): N 109.364 109.364 104.810 4.554 RESID 11 (G): C 179.353 179.353 174.449 4.904 RESID 11 (G): CA 45.460 45.460 44.756 0.704 RESID 11 (G): H 8.600 8.600 8.252 0.348 RESID 12 (Q): N 119.388 119.388 120.534 -1.146 RESID 12 (Q): HA 4.483 4.483 4.255 0.228 RESID 12 (Q): C 179.098 179.098 175.178 3.920 RESID 12 (Q): CA 54.502 54.502 54.728 -0.226 RESID 12 (Q): CB 32.178 32.178 29.767 2.411 RESID 12 (Q): H 7.865 7.865 7.964 -0.099 RESID 13 (E): N 119.756 119.756 119.653 0.103 RESID 13 (E): HA 4.880 4.880 5.193 -0.313 RESID 13 (E): C 177.641 177.641 175.251 2.390 RESID 13 (E): CA 55.655 55.655 55.111 0.544 RESID 13 (E): CB 32.306 32.306 32.865 -0.560 RESID 13 (E): H 8.172 8.172 8.046 0.126 RESID 14 (Y): N 122.812 122.812 124.032 -1.220 RESID 14 (Y): HA 4.601 4.601 4.880 -0.279 RESID 14 (Y): C 177.990 177.990 174.793 3.197 RESID 14 (Y): CA 57.246 57.246 56.816 0.430 RESID 14 (Y): CB 40.544 40.544 41.255 -0.711 RESID 14 (Y): H 9.381 9.381 9.070 0.311 RESID 15 (S): N 118.339 118.339 118.184 0.155 RESID 15 (S): HA 4.747 4.747 5.341 -0.594 RESID 15 (S): C 178.924 178.924 173.745 5.179 RESID 15 (S): CA 58.099 58.099 57.250 0.849 RESID 15 (S): CB 63.394 63.394 65.031 -1.637 RESID 15 (S): H 8.802 8.802 8.598 0.204 RESID 16 (V): N 128.611 128.611 121.529 7.082 RESID 16 (V): HA 4.205 4.205 4.395 -0.190 RESID 16 (V): CA 62.344 62.344 60.235 2.109 RESID 16 (V): CB 32.528 32.528 34.556 -2.028 RESID 16 (V): H 9.005 9.005 8.602 0.403 RESID 17 (T): N 116.170 116.170 115.689 0.481 RESID 17 (T): HA 4.533 4.533 4.463 0.070 RESID 17 (T): C 177.649 177.649 173.892 3.757 RESID 17 (T): CA 62.331 62.331 62.179 0.152 RESID 17 (T): CB 70.040 70.040 68.936 1.104 RESID 17 (T): H 8.746 8.746 8.293 0.453 RESID 18 (T): N 107.517 107.517 114.786 -7.269 RESID 18 (T): HA 4.173 4.173 4.296 -0.123 RESID 18 (T): C 178.498 178.498 173.438 5.060 RESID 18 (T): CA 61.772 61.772 62.681 -0.909 RESID 18 (T): CB 69.121 69.121 69.197 -0.076 RESID 18 (T): H 6.812 6.812 7.962 -1.150 RESID 19 (L): N 123.019 123.019 116.680 6.339 RESID 19 (L): HA 4.583 4.583 4.793 -0.210 RESID 19 (L): C 177.299 177.299 174.616 2.683 RESID 19 (L): CA 54.180 54.180 52.665 1.515 RESID 19 (L): CB 42.711 42.711 44.457 -1.746 RESID 19 (L): H 8.388 8.388 7.226 1.162 RESID 20 (S): N 117.870 117.870 112.412 5.458 RESID 20 (S): HA 4.863 4.863 5.127 -0.264 RESID 20 (S): C 177.249 177.249 175.661 1.588 RESID 20 (S): CA 56.832 56.832 56.210 0.622 RESID 20 (S): CB 67.845 67.845 66.620 1.225 RESID 20 (S): H 9.714 9.714 8.142 1.572 RESID 21 (E): N 116.130 116.130 121.308 -5.178 RESID 21 (E): HA 3.740 3.740 3.908 -0.168 RESID 21 (E): C 176.555 176.555 176.478 0.077 RESID 21 (E): CA 59.134 59.134 59.289 -0.155 RESID 21 (E): CB 30.854 30.854 28.902 1.952 RESID 21 (E): H 8.491 8.491 9.064 -0.573 RESID 22 (D): N 115.741 115.741 115.104 0.637 RESID 22 (D): HA 4.650 4.650 4.545 0.105 RESID 22 (D): C 176.555 176.555 176.704 -0.149 RESID 22 (D): CA 55.156 55.156 54.391 0.765 RESID 22 (D): CB 42.579 42.579 40.349 2.230 RESID 22 (D): H 7.936 7.936 8.136 -0.200 RESID 23 (D): N 119.945 119.945 120.831 -0.886 RESID 23 (D): HA 4.841 4.841 4.589 0.252 RESID 23 (D): C 178.264 178.264 175.565 2.699 RESID 23 (D): CA 55.223 55.223 56.093 -0.870 RESID 23 (D): CB 42.782 42.782 43.093 -0.311 RESID 23 (D): H 7.313 7.313 8.199 -0.886 RESID 24 (T): N 107.918 107.918 106.872 1.046 RESID 24 (T): HA 5.328 5.328 4.427 0.901 RESID 24 (T): C 176.363 176.363 174.042 2.321 RESID 24 (T): CA 60.989 60.989 61.600 -0.612 RESID 24 (T): CB 74.287 74.287 71.272 3.015 RESID 24 (T): H 9.630 9.630 7.464 2.166 RESID 25 (V): N 120.192 120.192 123.726 -3.534 RESID 25 (V): HA 3.334 3.334 3.729 -0.395 RESID 25 (V): C 175.092 175.092 177.249 -2.157 RESID 25 (V): CA 67.626 67.626 66.834 0.792 RESID 25 (V): CB 32.149 32.149 31.851 0.298 RESID 25 (V): H 8.260 8.260 8.985 -0.725 RESID 26 (L): N 119.941 119.941 119.344 0.597 RESID 26 (L): HA 3.872 3.872 3.997 -0.125 RESID 26 (L): C 174.996 174.996 178.139 -3.143 RESID 26 (L): CA 58.592 58.592 58.482 0.110 RESID 26 (L): CB 41.716 41.716 41.310 0.405 RESID 26 (L): H 8.523 8.523 8.244 0.279 RESID 27 (D): N 118.322 118.322 119.989 -1.667 RESID 27 (D): HA 4.273 4.273 4.438 -0.165 RESID 27 (D): CA 58.663 58.663 57.035 1.628 RESID 27 (D): CB 40.931 40.931 40.997 -0.066 RESID 27 (D): H 7.581 7.581 8.145 -0.564 RESID 28 (L): N 122.021 122.021 121.513 0.508 RESID 28 (L): HA 4.083 4.083 4.167 -0.084 RESID 28 (L): C 175.514 175.514 178.601 -3.087 RESID 28 (L): CA 58.772 58.772 57.840 0.932 RESID 28 (L): CB 41.225 41.225 42.365 -1.140 RESID 28 (L): H 7.837 7.837 7.928 -0.091 RESID 29 (K): N 119.086 119.086 119.288 -0.202 RESID 29 (K): HA 4.520 4.520 3.892 0.628 RESID 29 (K): C 172.261 172.261 178.769 -6.508 RESID 29 (K): CA 59.787 59.787 59.837 -0.051 RESID 29 (K): CB 34.297 34.297 31.868 2.429 RESID 29 (K): H 8.467 8.467 8.702 -0.235 RESID 30 (Q): N 119.268 119.268 118.318 0.950 RESID 30 (Q): HA 3.932 3.932 4.020 -0.088 RESID 30 (Q): C 174.240 174.240 178.401 -4.161 RESID 30 (Q): CA 59.663 59.663 58.516 1.147 RESID 30 (Q): CB 27.806 27.806 28.040 -0.234 RESID 30 (Q): H 9.049 9.049 7.830 1.219 RESID 31 (F): N 121.690 121.690 120.750 0.940 RESID 31 (F): HA 4.218 4.218 4.198 0.020 RESID 31 (F): C 173.970 173.970 177.561 -3.591 RESID 31 (F): CA 61.967 61.967 61.203 0.764 RESID 31 (F): CB 39.374 39.374 39.386 -0.012 RESID 31 (F): H 8.039 8.039 7.774 0.265 RESID 32 (L): N 118.232 118.232 117.245 0.987 RESID 32 (L): HA 3.637 3.637 4.022 -0.385 RESID 32 (L): C 172.367 172.367 178.200 -5.833 RESID 32 (L): CA 57.708 57.708 57.881 -0.173 RESID 32 (L): CB 41.270 41.270 40.838 0.432 RESID 32 (L): H 8.776 8.776 8.207 0.569 RESID 33 (K): N 125.920 125.920 119.762 6.158 RESID 33 (K): HA 3.802 3.802 4.058 -0.256 RESID 33 (K): C 173.820 173.820 178.762 -4.942 RESID 33 (K): CA 60.116 60.116 58.584 1.532 RESID 33 (K): CB 31.701 31.701 31.247 0.454 RESID 33 (K): H 8.237 8.237 8.540 -0.303 RESID 34 (T): N 114.544 114.544 113.866 0.678 RESID 34 (T): HA 3.773 3.773 4.069 -0.296 RESID 34 (T): C 177.649 177.649 175.652 1.997 RESID 34 (T): CA 65.749 65.749 63.946 1.803 RESID 34 (T): CB 68.620 68.620 68.502 0.118 RESID 34 (T): H 7.281 7.281 7.471 -0.190 RESID 35 (L): N 117.590 117.590 118.634 -1.044 RESID 35 (L): HA 4.018 4.018 4.243 -0.225 RESID 35 (L): C 175.105 175.105 177.348 -2.243 RESID 35 (L): CA 57.015 57.015 55.995 1.020 RESID 35 (L): CB 44.003 44.003 42.457 1.546 RESID 35 (L): H 6.752 6.752 7.320 -0.568 RESID 36 (T): N 104.865 104.865 106.743 -1.878 RESID 36 (T): HA 3.967 3.967 4.344 -0.377 RESID 36 (T): C 178.094 178.094 175.997 2.097 RESID 36 (T): CA 62.756 62.756 62.339 0.417 RESID 36 (T): CB 72.343 72.343 71.412 0.932 RESID 36 (T): H 7.675 7.675 7.952 -0.277 RESID 37 (G): N 109.795 109.795 110.677 -0.882 RESID 37 (G): C 179.368 179.368 173.496 5.872 RESID 37 (G): CA 45.559 45.559 45.780 -0.221 RESID 37 (G): H 7.971 7.971 8.349 -0.378 RESID 38 (V): N 122.557 122.557 123.633 -1.076 RESID 38 (V): HA 3.638 3.638 4.024 -0.386 RESID 38 (V): C 177.289 177.289 175.109 2.180 RESID 38 (V): CA 62.437 62.437 62.268 0.169 RESID 38 (V): CB 31.390 31.390 31.483 -0.093 RESID 38 (V): H 7.533 7.533 7.021 0.512 RESID 39 (L): N 127.828 127.828 122.511 5.317 RESID 39 (L): HA 3.994 3.994 4.871 -0.877 RESID 39 (L): CA 54.437 54.437 50.982 3.455 RESID 39 (L): CB 40.557 40.557 40.501 0.056 RESID 39 (L): H 8.634 8.634 8.308 0.326 RESID 40 (P): HA 3.839 3.839 4.607 -0.768 RESID 40 (P): C 174.857 174.857 177.371 -2.514 RESID 40 (P): CA 66.989 66.989 64.604 2.385 RESID 40 (P): CB 32.322 32.322 31.954 0.368 RESID 41 (E): N 114.752 114.752 115.368 -0.616 RESID 41 (E): HA 4.071 4.071 4.119 -0.048 RESID 41 (E): C 176.350 176.350 177.507 -1.157 RESID 41 (E): CA 58.938 58.938 57.904 1.034 RESID 41 (E): CB 28.824 28.824 29.128 -0.304 RESID 41 (E): H 9.746 9.746 8.677 1.069 RESID 42 (R): N 118.145 118.145 117.005 1.140 RESID 42 (R): HA 4.315 4.315 4.430 -0.115 RESID 42 (R): C 177.731 177.731 176.729 1.002 RESID 42 (R): CA 55.448 55.448 56.295 -0.848 RESID 42 (R): CB 31.105 31.105 31.969 -0.864 RESID 42 (R): H 7.938 7.938 7.474 0.464 RESID 43 (Q): N 118.250 118.250 115.753 2.497 RESID 43 (Q): HA 4.251 4.251 4.645 -0.394 RESID 43 (Q): C 176.186 176.186 173.924 2.262 RESID 43 (Q): CA 56.537 56.537 54.384 2.153 RESID 43 (Q): CB 30.992 30.992 32.118 -1.126 RESID 43 (Q): H 7.034 7.034 7.632 -0.598 RESID 44 (K): N 122.693 122.693 118.722 3.971 RESID 44 (K): HA 4.464 4.464 4.706 -0.242 RESID 44 (K): C 178.040 178.040 174.453 3.587 RESID 44 (K): CA 55.552 55.552 54.615 0.937 RESID 44 (K): CB 34.325 34.325 34.771 -0.446 RESID 44 (K): H 8.806 8.806 8.081 0.725 RESID 45 (L): N 124.806 124.806 122.703 2.103 RESID 45 (L): HA 4.943 4.943 4.672 0.271 RESID 45 (L): C 176.506 176.506 178.023 -1.517 RESID 45 (L): CA 53.542 53.542 54.164 -0.622 RESID 45 (L): CB 41.821 41.821 41.940 -0.119 RESID 45 (L): H 8.704 8.704 8.624 0.080 RESID 46 (L): N 124.709 124.709 125.628 -0.919 RESID 46 (L): HA 4.358 4.358 4.082 0.276 RESID 46 (L): C 175.289 175.289 176.600 -1.311 RESID 46 (L): CA 55.759 55.759 56.410 -0.651 RESID 46 (L): CB 42.526 42.526 41.676 0.850 RESID 46 (L): H 8.751 8.751 8.678 0.073 RESID 47 (G): N 109.276 109.276 113.976 -4.700 RESID 47 (G): C 179.057 179.057 172.461 6.596 RESID 47 (G): CA 45.560 45.560 45.297 0.263 RESID 47 (G): H 8.300 8.300 8.057 0.243 RESID 48 (L): N 119.707 119.707 120.516 -0.809 RESID 48 (L): HA 4.590 4.590 4.811 -0.221 RESID 48 (L): C 177.598 177.598 175.201 2.397 RESID 48 (L): CA 53.945 53.945 53.094 0.851 RESID 48 (L): CB 41.414 41.414 46.287 -4.873 RESID 48 (L): H 7.581 7.581 8.099 -0.518 RESID 49 (K): N 124.527 124.527 121.479 3.048 RESID 49 (K): HA 4.852 4.852 4.742 0.110 RESID 49 (K): C 178.059 178.059 175.534 2.525 RESID 49 (K): CA 55.663 55.663 54.970 0.693 RESID 49 (K): CB 37.581 37.581 33.426 4.155 RESID 49 (K): H 8.606 8.606 8.201 0.405 RESID 50 (V): N 119.184 119.184 123.618 -4.434 RESID 50 (V): HA 4.113 4.113 4.432 -0.319 RESID 50 (V): CA 61.865 61.865 60.715 1.150 RESID 50 (V): CB 34.734 34.734 33.630 1.104 RESID 50 (V): H 8.799 8.799 8.433 0.366 RESID 51 (K): N 127.069 127.069 126.795 0.274 RESID 51 (K): HA 3.824 3.824 3.990 -0.166 RESID 51 (K): C 176.418 176.418 176.401 0.017 RESID 51 (K): CA 57.407 57.407 57.023 0.384 RESID 51 (K): CB 30.655 30.655 29.872 0.783 RESID 51 (K): H 9.451 9.451 9.255 0.196 RESID 52 (G): N 102.671 102.671 103.615 -0.944 RESID 52 (G): C 179.392 179.392 174.320 5.072 RESID 52 (G): CA 45.810 45.810 45.101 0.709 RESID 52 (G): H 8.512 8.512 8.460 0.052 RESID 53 (K): N 121.307 121.307 121.222 0.085 RESID 53 (K): HA 4.829 4.829 4.742 0.087 RESID 53 (K): CA 53.616 53.616 53.127 0.489 RESID 53 (K): CB 33.940 33.940 33.190 0.750 RESID 53 (K): H 7.781 7.781 7.889 -0.108 RESID 54 (P): HA 4.376 4.376 4.385 -0.009 RESID 54 (P): C 175.954 175.954 176.050 -0.096 RESID 54 (P): CA 63.817 63.817 62.736 1.081 RESID 54 (P): CB 32.151 32.151 29.859 2.292 RESID 55 (A): N 125.654 125.654 122.794 2.860 RESID 55 (A): HA 4.138 4.138 3.906 0.232 RESID 55 (A): C 175.977 175.977 176.999 -1.022 RESID 55 (A): CA 52.664 52.664 52.603 0.061 RESID 55 (A): CB 20.044 20.044 18.217 1.827 RESID 55 (A): H 8.114 8.114 8.191 -0.077 RESID 56 (E): N 122.313 122.313 121.120 1.193 RESID 56 (E): HA 4.215 4.215 4.052 0.163 RESID 56 (E): C 176.924 176.924 177.627 -0.703 RESID 56 (E): CA 56.089 56.089 56.738 -0.649 RESID 56 (E): CB 31.086 31.086 30.460 0.625 RESID 56 (E): H 8.179 8.179 8.425 -0.246 RESID 57 (N): N 115.140 115.140 119.352 -4.212 RESID 57 (N): HA 4.229 4.229 4.463 -0.234 RESID 57 (N): C 177.457 177.457 176.301 1.156 RESID 57 (N): CA 55.199 55.199 56.131 -0.932 RESID 57 (N): CB 39.227 39.227 38.143 1.084 RESID 57 (N): H 8.504 8.504 8.776 -0.272 RESID 58 (D): N 112.832 112.832 118.408 -5.576 RESID 58 (D): HA 4.488 4.488 4.564 -0.076 RESID 58 (D): C 177.255 177.255 175.897 1.358 RESID 58 (D): CA 53.608 53.608 55.044 -1.436 RESID 58 (D): CB 40.304 40.304 40.642 -0.338 RESID 58 (D): H 8.198 8.198 8.499 -0.301 RESID 59 (V): N 122.073 122.073 120.411 1.662 RESID 59 (V): HA 3.593 3.593 3.912 -0.319 RESID 59 (V): C 177.321 177.321 175.702 1.619 RESID 59 (V): CA 63.840 63.840 63.112 0.728 RESID 59 (V): CB 32.322 32.322 32.543 -0.221 RESID 59 (V): H 7.353 7.353 7.049 0.304 RESID 60 (K): N 125.064 125.064 126.173 -1.109 RESID 60 (K): HA 4.447 4.447 4.111 0.336 RESID 60 (K): C 174.649 174.649 177.066 -2.417 RESID 60 (K): CA 56.185 56.185 56.903 -0.718 RESID 60 (K): CB 33.105 33.105 32.600 0.505 RESID 60 (K): H 8.339 8.339 8.449 -0.110 RESID 61 (L): N 121.612 121.612 121.111 0.501 RESID 61 (L): HA 3.776 3.776 4.254 -0.478 RESID 61 (L): C 171.906 171.906 179.122 -7.216 RESID 61 (L): CA 57.987 57.987 56.946 1.041 RESID 61 (L): CB 40.832 40.832 40.985 -0.153 RESID 61 (L): H 9.423 9.423 8.495 0.928 RESID 62 (G): N 104.008 104.008 105.198 -1.190 RESID 62 (G): C 177.869 177.869 175.071 2.798 RESID 62 (G): CA 46.772 46.772 46.838 -0.066 RESID 62 (G): H 9.107 9.107 7.621 1.486 RESID 63 (A): N 122.025 122.025 123.317 -1.292 RESID 63 (A): HA 4.273 4.273 4.211 0.062 RESID 63 (A): C 174.499 174.499 178.318 -3.819 RESID 63 (A): CA 53.421 53.421 54.310 -0.889 RESID 63 (A): CB 18.816 18.816 18.796 0.020 RESID 63 (A): H 7.755 7.755 8.030 -0.275 RESID 64 (L): N 115.454 115.454 113.881 1.573 RESID 64 (L): HA 4.068 4.068 4.534 -0.466 RESID 64 (L): C 177.197 177.197 177.725 -0.528 RESID 64 (L): CA 55.567 55.567 55.305 0.262 RESID 64 (L): CB 42.136 42.136 42.332 -0.196 RESID 64 (L): H 7.214 7.214 7.504 -0.290 RESID 65 (K): N 114.830 114.830 118.686 -3.856 RESID 65 (K): HA 3.838 3.838 4.057 -0.219 RESID 65 (K): C 177.061 177.061 176.906 0.155 RESID 65 (K): CA 56.737 56.737 58.608 -1.871 RESID 65 (K): CB 29.307 29.307 33.011 -3.704 RESID 65 (K): H 7.642 7.642 8.026 -0.384 RESID 66 (L): N 119.305 119.305 111.346 7.959 RESID 66 (L): HA 4.163 4.163 4.541 -0.378 RESID 66 (L): C 175.393 175.393 175.749 -0.356 RESID 66 (L): CA 54.847 54.847 54.430 0.417 RESID 66 (L): CB 42.712 42.712 42.816 -0.104 RESID 66 (L): H 8.516 8.516 7.460 1.056 RESID 67 (K): N 121.480 121.480 120.330 1.150 RESID 67 (K): HA 4.497 4.497 4.488 0.009 RESID 67 (K): CA 54.152 54.152 56.134 -1.982 RESID 67 (K): CB 31.999 31.999 31.730 0.269 RESID 67 (K): H 7.955 7.955 8.389 -0.434 RESID 68 (P): HA 4.169 4.169 4.352 -0.183 RESID 68 (P): C 176.609 176.609 177.749 -1.140 RESID 68 (P): CA 64.389 64.389 65.560 -1.171 RESID 68 (P): CB 32.214 32.214 31.969 0.245 RESID 69 (N): N 115.414 115.414 115.701 -0.287 RESID 69 (N): HA 3.962 3.962 4.456 -0.494 RESID 69 (N): C 178.824 178.824 175.889 2.935 RESID 69 (N): CA 55.021 55.021 54.844 0.177 RESID 69 (N): CB 37.047 37.047 37.522 -0.475 RESID 69 (N): H 8.966 8.966 8.687 0.279 RESID 70 (T): N 115.426 115.426 115.236 0.190 RESID 70 (T): HA 3.949 3.949 4.340 -0.391 RESID 70 (T): C 180.592 180.592 173.945 6.647 RESID 70 (T): CA 65.247 65.247 62.045 3.202 RESID 70 (T): CB 70.132 70.132 69.973 0.159 RESID 70 (T): H 7.712 7.712 7.596 0.116 RESID 71 (K): N 124.603 124.603 124.373 0.230 RESID 71 (K): HA 5.179 5.179 4.960 0.219 RESID 71 (K): C 177.157 177.157 175.782 1.375 RESID 71 (K): CA 55.340 55.340 54.906 0.434 RESID 71 (K): CB 33.729 33.729 34.162 -0.433 RESID 71 (K): H 8.284 8.284 8.333 -0.049 RESID 72 (I): N 123.505 123.505 119.801 3.704 RESID 72 (I): HA 4.511 4.511 4.565 -0.054 RESID 72 (I): C 178.360 178.360 174.886 3.474 RESID 72 (I): CA 59.636 59.636 59.551 0.085 RESID 72 (I): CB 40.827 40.827 40.926 -0.099 RESID 72 (I): H 9.142 9.142 8.958 0.184 RESID 73 (M): N 123.090 123.090 121.097 1.993 RESID 73 (M): HA 5.122 5.122 4.872 0.250 RESID 73 (M): C 179.095 179.095 175.323 3.772 RESID 73 (M): CA 54.949 54.949 54.892 0.057 RESID 73 (M): CB 35.143 35.143 35.408 -0.265 RESID 73 (M): H 8.556 8.556 8.661 -0.105 RESID 74 (M): N 124.481 124.481 122.260 2.221 RESID 74 (M): HA 5.288 5.288 4.748 0.540 RESID 74 (M): C 178.476 178.476 175.441 3.035 RESID 74 (M): CA 54.862 54.862 55.320 -0.458 RESID 74 (M): CB 36.294 36.294 33.877 2.417 RESID 74 (M): H 8.924 8.924 8.888 0.036 RESID 75 (M): N 123.963 123.963 125.145 -1.182 RESID 75 (M): HA 5.093 5.093 4.884 0.209 RESID 75 (M): C 177.842 177.842 174.735 3.107 RESID 75 (M): CA 54.265 54.265 54.613 -0.348 RESID 75 (M): CB 35.566 35.566 32.400 3.167 RESID 75 (M): H 9.112 9.112 8.099 1.013 RESID 76 (G): N 109.773 109.773 110.976 -1.203 RESID 76 (G): C 180.165 180.165 172.775 7.390 RESID 76 (G): CA 45.901 45.901 45.044 0.857 RESID 76 (G): H 8.711 8.711 8.558 0.153 RESID 77 (T): N 113.345 113.345 114.583 -1.238 RESID 77 (T): HA 4.787 4.787 4.805 -0.018 RESID 77 (T): C 178.955 178.955 173.688 5.267 RESID 77 (T): CA 60.728 60.728 60.767 -0.039 RESID 77 (T): CB 71.481 71.481 70.743 0.738 RESID 77 (T): H 8.280 8.280 8.231 0.049 RESID 78 (R): N 122.844 122.844 124.475 -1.631 RESID 78 (R): HA 4.148 4.148 4.158 -0.010 RESID 78 (R): C 177.011 177.011 175.600 1.411 RESID 78 (R): CA 56.881 56.881 55.799 1.082 RESID 78 (R): CB 31.607 31.607 30.402 1.205 RESID 78 (R): H 8.852 8.852 8.510 0.342 RESID 79 (E): N 122.181 122.181 120.352 1.829 RESID 79 (E): HA 4.206 4.206 4.448 -0.242 RESID 79 (E): C 176.784 176.784 176.115 0.669 RESID 79 (E): CA 57.007 57.007 55.637 1.370 RESID 79 (E): CB 30.764 30.764 31.395 -0.631 RESID 79 (E): H 8.300 8.300 8.300 -0.000 RESID 80 (E): N 126.965 126.965 122.570 4.395 RESID 80 (E): HA 4.049 4.049 4.353 -0.304 RESID 80 (E): CA 58.328 58.328 56.316 2.012 RESID 80 (E): CB 31.287 31.287 29.772 1.515 RESID 80 (E): H 8.015 8.015 8.640 -0.625 N HA C CA CB H RESID 3 (L): 0.059 -0.078 ----- -0.058 0.508 0.009 RESID 4 (P): ----- -0.201 4.291 1.012 -0.882 ----- RESID 5 (I): 4.463 -0.407 3.599 0.694 1.465 0.527 RESID 6 (I): -1.795 0.353 3.751 -1.064 0.456 0.154 RESID 7 (V): -0.998 0.059 4.201 0.503 -0.703 0.116 RESID 8 (K): -0.260 -0.184 3.901 0.544 -0.489 0.292 RESID 9 (W): -1.646 0.158 0.631 1.112 -1.222 0.211 RESID 10 (G): 0.096 ----- ----- 1.746 ----- -0.041 RESID 11 (G): 4.554 ----- 4.904 0.704 ----- 0.348 RESID 12 (Q): -1.146 0.228 3.920 -0.226 2.411 -0.099 RESID 13 (E): 0.103 -0.313 2.390 0.544 -0.560 0.126 RESID 14 (Y): -1.220 -0.279 3.197 0.430 -0.711 0.311 RESID 15 (S): 0.155 -0.594 5.179 0.849 -1.637 0.204 RESID 16 (V): 7.082 -0.190 ----- 2.109 -2.028 0.403 RESID 17 (T): 0.481 0.070 3.757 0.152 1.104 0.453 RESID 18 (T): -7.269 -0.123 5.060 -0.909 -0.076 -1.150 RESID 19 (L): 6.339 -0.210 2.683 1.515 -1.746 1.162 RESID 20 (S): 5.458 -0.264 1.588 0.622 1.225 1.572 RESID 21 (E): -5.178 -0.168 0.077 -0.155 1.952 -0.573 RESID 22 (D): 0.637 0.105 -0.149 0.765 2.230 -0.200 RESID 23 (D): -0.886 0.252 2.699 -0.870 -0.311 -0.886 RESID 24 (T): 1.046 0.901 2.321 -0.612 3.015 2.166 RESID 25 (V): -3.534 -0.395 -2.157 0.792 0.298 -0.725 RESID 26 (L): 0.597 -0.125 -3.143 0.110 0.405 0.279 RESID 27 (D): -1.667 -0.165 ----- 1.628 -0.066 -0.564 RESID 28 (L): 0.508 -0.084 -3.087 0.932 -1.140 -0.091 RESID 29 (K): -0.202 0.628 -6.508 -0.051 2.429 -0.235 RESID 30 (Q): 0.950 -0.088 -4.161 1.147 -0.234 1.219 RESID 31 (F): 0.940 0.020 -3.591 0.764 -0.012 0.265 RESID 32 (L): 0.987 -0.385 -5.833 -0.173 0.432 0.569 RESID 33 (K): 6.158 -0.256 -4.942 1.532 0.454 -0.303 RESID 34 (T): 0.678 -0.296 1.997 1.803 0.118 -0.190 RESID 35 (L): -1.044 -0.225 -2.243 1.020 1.546 -0.568 RESID 36 (T): -1.878 -0.377 2.097 0.417 0.932 -0.277 RESID 37 (G): -0.882 ----- 5.872 -0.221 ----- -0.378 RESID 38 (V): -1.076 -0.386 2.180 0.169 -0.093 0.512 RESID 39 (L): 5.317 -0.877 ----- 3.455 0.056 0.326 RESID 40 (P): ----- -0.768 -2.514 2.385 0.368 ----- RESID 41 (E): -0.616 -0.048 -1.157 1.034 -0.304 1.069 RESID 42 (R): 1.140 -0.115 1.002 -0.848 -0.864 0.464 RESID 43 (Q): 2.497 -0.394 2.262 2.153 -1.126 -0.598 RESID 44 (K): 3.971 -0.242 3.587 0.937 -0.446 0.725 RESID 45 (L): 2.103 0.271 -1.517 -0.622 -0.119 0.080 RESID 46 (L): -0.919 0.276 -1.311 -0.651 0.850 0.073 RESID 47 (G): -4.700 ----- 6.596 0.263 ----- 0.243 RESID 48 (L): -0.809 -0.221 2.397 0.851 -4.873 -0.518 RESID 49 (K): 3.048 0.110 2.525 0.693 4.155 0.405 RESID 50 (V): -4.434 -0.319 ----- 1.150 1.104 0.366 RESID 51 (K): 0.274 -0.166 0.017 0.384 0.783 0.196 RESID 52 (G): -0.944 ----- 5.072 0.709 ----- 0.052 RESID 53 (K): 0.085 0.087 ----- 0.489 0.750 -0.108 RESID 54 (P): ----- -0.009 -0.096 1.081 2.292 ----- RESID 55 (A): 2.860 0.232 -1.022 0.061 1.827 -0.077 RESID 56 (E): 1.193 0.163 -0.703 -0.649 0.625 -0.246 RESID 57 (N): -4.212 -0.234 1.156 -0.932 1.084 -0.272 RESID 58 (D): -5.576 -0.076 1.358 -1.436 -0.338 -0.301 RESID 59 (V): 1.662 -0.319 1.619 0.728 -0.221 0.304 RESID 60 (K): -1.109 0.336 -2.417 -0.718 0.505 -0.110 RESID 61 (L): 0.501 -0.478 -7.216 1.041 -0.153 0.928 RESID 62 (G): -1.190 ----- 2.798 -0.066 ----- 1.486 RESID 63 (A): -1.292 0.062 -3.819 -0.889 0.020 -0.275 RESID 64 (L): 1.573 -0.466 -0.528 0.262 -0.196 -0.290 RESID 65 (K): -3.856 -0.219 0.155 -1.871 -3.704 -0.384 RESID 66 (L): 7.959 -0.378 -0.356 0.417 -0.104 1.056 RESID 67 (K): 1.150 0.009 ----- -1.982 0.269 -0.434 RESID 68 (P): ----- -0.183 -1.140 -1.171 0.245 ----- RESID 69 (N): -0.287 -0.494 2.935 0.177 -0.475 0.279 RESID 70 (T): 0.190 -0.391 6.647 3.202 0.159 0.116 RESID 71 (K): 0.230 0.219 1.375 0.434 -0.433 -0.049 RESID 72 (I): 3.704 -0.054 3.474 0.085 -0.099 0.184 RESID 73 (M): 1.993 0.250 3.772 0.057 -0.265 -0.105 RESID 74 (M): 2.221 0.540 3.035 -0.458 2.417 0.036 RESID 75 (M): -1.182 0.209 3.107 -0.348 3.167 1.013 RESID 76 (G): -1.203 ----- 7.390 0.857 ----- 0.153 RESID 77 (T): -1.238 -0.018 5.267 -0.039 0.738 0.049 RESID 78 (R): -1.631 -0.010 1.411 1.082 1.205 0.342 RESID 79 (E): 1.829 -0.242 0.669 1.370 -0.631 -0.000 RESID 80 (E): 4.395 -0.304 ----- 2.012 1.515 -0.625 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 75 Average Difference: -0.360 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 86 Average Difference: 0.061 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 3.416 ppm Count: 70 Average Difference: -1.151 +/- 3.240 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 79 Average Difference: -0.453 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 72 Average Difference: -0.248 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 75 Average Difference: -0.136 +/- 0.572 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 125.824 0.190 RESID 2 (A): HA 4.033 4.033 4.516 -0.483 RESID 2 (A): C 176.202 176.202 176.490 -0.288 RESID 2 (A): CA 53.215 53.215 51.423 1.792 RESID 2 (A): CB 19.376 19.376 19.175 0.201 RESID 2 (A): H 8.410 8.410 8.432 -0.022 RESID 3 (L): N 123.255 123.255 125.209 -1.954 RESID 3 (L): HA 4.646 4.646 4.590 0.056 RESID 3 (L): CA 51.817 51.817 51.889 -0.072 RESID 3 (L): CB 43.557 43.557 42.709 0.848 RESID 3 (L): H 8.271 8.271 8.555 -0.284 RESID 4 (P): HA 4.606 4.606 4.715 -0.109 RESID 4 (P): C 179.796 179.796 175.780 4.016 RESID 4 (P): CA 63.240 63.240 62.268 0.972 RESID 4 (P): CB 32.070 32.070 32.811 -0.741 RESID 5 (I): N 122.161 122.161 118.100 4.061 RESID 5 (I): HA 4.359 4.359 4.746 -0.387 RESID 5 (I): C 179.202 179.202 175.514 3.688 RESID 5 (I): CA 60.833 60.833 59.980 0.853 RESID 5 (I): CB 43.943 43.943 42.330 1.613 RESID 5 (I): H 8.317 8.317 7.790 0.527 RESID 6 (I): N 125.649 125.649 127.831 -2.182 RESID 6 (I): HA 4.921 4.921 4.609 0.312 RESID 6 (I): C 178.393 178.393 174.673 3.720 RESID 6 (I): CA 59.865 59.865 61.025 -1.160 RESID 6 (I): CB 40.264 40.264 39.706 0.558 RESID 6 (I): H 8.408 8.408 8.258 0.150 RESID 7 (V): N 125.741 125.741 127.560 -1.819 RESID 7 (V): HA 4.930 4.930 4.757 0.173 RESID 7 (V): C 178.215 178.215 174.031 4.184 RESID 7 (V): CA 60.363 60.363 60.388 -0.025 RESID 7 (V): CB 34.759 34.759 36.025 -1.266 RESID 7 (V): H 9.155 9.155 8.997 0.158 RESID 8 (K): N 128.098 128.098 128.099 -0.001 RESID 8 (K): HA 5.232 5.232 5.416 -0.184 RESID 8 (K): C 178.353 178.353 174.394 3.959 RESID 8 (K): CA 55.275 55.275 54.770 0.505 RESID 8 (K): CB 34.935 34.935 35.434 -0.499 RESID 8 (K): H 9.174 9.174 8.856 0.318 RESID 9 (W): N 125.952 125.952 128.085 -2.133 RESID 9 (W): HA 5.185 5.185 5.091 0.094 RESID 9 (W): C 176.432 176.432 175.809 0.623 RESID 9 (W): CA 57.734 57.734 56.736 0.998 RESID 9 (W): CB 31.561 31.561 33.041 -1.480 RESID 9 (W): H 8.844 8.844 8.598 0.246 RESID 10 (G): N 117.044 117.044 115.965 1.079 RESID 10 (G): CA 47.101 47.101 45.152 1.949 RESID 10 (G): H 8.683 8.683 8.520 0.163 RESID 11 (G): N 109.364 109.364 105.808 3.556 RESID 11 (G): C 179.353 179.353 174.476 4.877 RESID 11 (G): CA 45.460 45.460 44.748 0.711 RESID 11 (G): H 8.600 8.600 8.228 0.372 RESID 12 (Q): N 119.388 119.388 120.423 -1.035 RESID 12 (Q): HA 4.483 4.483 4.307 0.176 RESID 12 (Q): C 179.098 179.098 175.130 3.968 RESID 12 (Q): CA 54.502 54.502 54.687 -0.185 RESID 12 (Q): CB 32.178 32.178 29.904 2.274 RESID 12 (Q): H 7.865 7.865 7.946 -0.081 RESID 13 (E): N 119.756 119.756 120.024 -0.268 RESID 13 (E): HA 4.880 4.880 5.234 -0.354 RESID 13 (E): C 177.641 177.641 175.327 2.314 RESID 13 (E): CA 55.655 55.655 55.248 0.407 RESID 13 (E): CB 32.306 32.306 32.552 -0.246 RESID 13 (E): H 8.172 8.172 8.078 0.094 RESID 14 (Y): N 122.812 122.812 124.104 -1.292 RESID 14 (Y): HA 4.601 4.601 4.872 -0.271 RESID 14 (Y): C 177.990 177.990 174.859 3.131 RESID 14 (Y): CA 57.246 57.246 56.706 0.540 RESID 14 (Y): CB 40.544 40.544 41.277 -0.733 RESID 14 (Y): H 9.381 9.381 8.777 0.604 RESID 15 (S): N 118.339 118.339 118.800 -0.461 RESID 15 (S): HA 4.747 4.747 5.357 -0.610 RESID 15 (S): C 178.924 178.924 173.741 5.183 RESID 15 (S): CA 58.099 58.099 57.104 0.995 RESID 15 (S): CB 63.394 63.394 64.842 -1.448 RESID 15 (S): H 8.802 8.802 8.662 0.140 RESID 16 (V): N 128.611 128.611 123.001 5.610 RESID 16 (V): HA 4.205 4.205 4.341 -0.136 RESID 16 (V): CA 62.344 62.344 60.954 1.390 RESID 16 (V): CB 32.528 32.528 33.847 -1.319 RESID 16 (V): H 9.005 9.005 8.872 0.133 RESID 17 (T): N 116.170 116.170 114.478 1.692 RESID 17 (T): HA 4.533 4.533 4.489 0.044 RESID 17 (T): C 177.649 177.649 173.965 3.684 RESID 17 (T): CA 62.331 62.331 62.278 0.053 RESID 17 (T): CB 70.040 70.040 68.974 1.066 RESID 17 (T): H 8.746 8.746 8.227 0.519 RESID 18 (T): N 107.517 107.517 114.034 -6.517 RESID 18 (T): HA 4.173 4.173 4.284 -0.111 RESID 18 (T): C 178.498 178.498 173.454 5.044 RESID 18 (T): CA 61.772 61.772 62.233 -0.461 RESID 18 (T): CB 69.121 69.121 68.916 0.205 RESID 18 (T): H 6.812 6.812 8.080 -1.268 RESID 19 (L): N 123.019 123.019 116.656 6.363 RESID 19 (L): HA 4.583 4.583 4.822 -0.239 RESID 19 (L): C 177.299 177.299 174.135 3.164 RESID 19 (L): CA 54.180 54.180 52.865 1.315 RESID 19 (L): CB 42.711 42.711 44.909 -2.198 RESID 19 (L): H 8.388 8.388 7.216 1.172 RESID 20 (S): N 117.870 117.870 113.780 4.090 RESID 20 (S): HA 4.863 4.863 5.121 -0.258 RESID 20 (S): C 177.249 177.249 175.964 1.285 RESID 20 (S): CA 56.832 56.832 56.146 0.686 RESID 20 (S): CB 67.845 67.845 65.916 1.929 RESID 20 (S): H 9.714 9.714 8.524 1.190 RESID 21 (E): N 116.130 116.130 121.509 -5.379 RESID 21 (E): HA 3.740 3.740 3.962 -0.222 RESID 21 (E): C 176.555 176.555 176.783 -0.228 RESID 21 (E): CA 59.134 59.134 59.024 0.110 RESID 21 (E): CB 30.854 30.854 29.383 1.471 RESID 21 (E): H 8.491 8.491 8.897 -0.406 RESID 22 (D): N 115.741 115.741 116.868 -1.127 RESID 22 (D): HA 4.650 4.650 4.524 0.126 RESID 22 (D): C 176.555 176.555 176.434 0.121 RESID 22 (D): CA 55.156 55.156 55.425 -0.269 RESID 22 (D): CB 42.579 42.579 40.578 2.001 RESID 22 (D): H 7.936 7.936 8.182 -0.246 RESID 23 (D): N 119.945 119.945 119.541 0.404 RESID 23 (D): HA 4.841 4.841 4.549 0.292 RESID 23 (D): C 178.264 178.264 176.003 2.261 RESID 23 (D): CA 55.223 55.223 56.666 -1.444 RESID 23 (D): CB 42.782 42.782 41.874 0.908 RESID 23 (D): H 7.313 7.313 7.697 -0.384 RESID 24 (T): N 107.918 107.918 106.140 1.778 RESID 24 (T): HA 5.328 5.328 4.474 0.854 RESID 24 (T): C 176.363 176.363 173.884 2.479 RESID 24 (T): CA 60.989 60.989 61.396 -0.407 RESID 24 (T): CB 74.287 74.287 70.597 3.690 RESID 24 (T): H 9.630 9.630 7.628 2.002 RESID 25 (V): N 120.192 120.192 123.441 -3.249 RESID 25 (V): HA 3.334 3.334 3.719 -0.385 RESID 25 (V): C 175.092 175.092 177.075 -1.983 RESID 25 (V): CA 67.626 67.626 66.957 0.669 RESID 25 (V): CB 32.149 32.149 31.788 0.361 RESID 25 (V): H 8.260 8.260 8.912 -0.652 RESID 26 (L): N 119.941 119.941 118.811 1.130 RESID 26 (L): HA 3.872 3.872 4.041 -0.169 RESID 26 (L): C 174.996 174.996 178.311 -3.315 RESID 26 (L): CA 58.592 58.592 58.306 0.286 RESID 26 (L): CB 41.716 41.716 41.210 0.506 RESID 26 (L): H 8.523 8.523 8.366 0.157 RESID 27 (D): N 118.322 118.322 119.930 -1.608 RESID 27 (D): HA 4.273 4.273 4.441 -0.168 RESID 27 (D): CA 58.663 58.663 56.880 1.783 RESID 27 (D): CB 40.931 40.931 40.977 -0.046 RESID 27 (D): H 7.581 7.581 8.138 -0.557 RESID 28 (L): N 122.021 122.021 121.680 0.341 RESID 28 (L): HA 4.083 4.083 4.160 -0.077 RESID 28 (L): C 175.514 175.514 178.604 -3.090 RESID 28 (L): CA 58.772 58.772 58.034 0.738 RESID 28 (L): CB 41.225 41.225 42.297 -1.072 RESID 28 (L): H 7.837 7.837 8.006 -0.169 RESID 29 (K): N 119.086 119.086 119.277 -0.191 RESID 29 (K): HA 4.520 4.520 3.895 0.625 RESID 29 (K): C 172.261 172.261 178.756 -6.495 RESID 29 (K): CA 59.787 59.787 59.863 -0.076 RESID 29 (K): CB 34.297 34.297 31.865 2.432 RESID 29 (K): H 8.467 8.467 8.718 -0.251 RESID 30 (Q): N 119.268 119.268 118.332 0.936 RESID 30 (Q): HA 3.932 3.932 4.024 -0.092 RESID 30 (Q): C 174.240 174.240 178.396 -4.156 RESID 30 (Q): CA 59.663 59.663 58.528 1.135 RESID 30 (Q): CB 27.806 27.806 28.041 -0.235 RESID 30 (Q): H 9.049 9.049 7.834 1.215 RESID 31 (F): N 121.690 121.690 120.836 0.854 RESID 31 (F): HA 4.218 4.218 4.207 0.011 RESID 31 (F): C 173.970 173.970 177.525 -3.555 RESID 31 (F): CA 61.967 61.967 61.121 0.846 RESID 31 (F): CB 39.374 39.374 39.383 -0.009 RESID 31 (F): H 8.039 8.039 7.774 0.265 RESID 32 (L): N 118.232 118.232 117.164 1.068 RESID 32 (L): HA 3.637 3.637 3.991 -0.354 RESID 32 (L): C 172.367 172.367 178.175 -5.808 RESID 32 (L): CA 57.708 57.708 57.880 -0.173 RESID 32 (L): CB 41.270 41.270 40.857 0.413 RESID 32 (L): H 8.776 8.776 8.165 0.611 RESID 33 (K): N 125.920 125.920 119.816 6.104 RESID 33 (K): HA 3.802 3.802 4.113 -0.311 RESID 33 (K): C 173.820 173.820 178.781 -4.961 RESID 33 (K): CA 60.116 60.116 58.594 1.522 RESID 33 (K): CB 31.701 31.701 31.270 0.431 RESID 33 (K): H 8.237 8.237 8.554 -0.317 RESID 34 (T): N 114.544 114.544 113.855 0.689 RESID 34 (T): HA 3.773 3.773 4.071 -0.298 RESID 34 (T): C 177.649 177.649 175.658 1.991 RESID 34 (T): CA 65.749 65.749 64.019 1.730 RESID 34 (T): CB 68.620 68.620 68.494 0.126 RESID 34 (T): H 7.281 7.281 7.468 -0.187 RESID 35 (L): N 117.590 117.590 119.084 -1.494 RESID 35 (L): HA 4.018 4.018 4.172 -0.154 RESID 35 (L): C 175.105 175.105 177.619 -2.514 RESID 35 (L): CA 57.015 57.015 55.939 1.076 RESID 35 (L): CB 44.003 44.003 42.327 1.677 RESID 35 (L): H 6.752 6.752 7.376 -0.624 RESID 36 (T): N 104.865 104.865 107.148 -2.283 RESID 36 (T): HA 3.967 3.967 4.501 -0.534 RESID 36 (T): C 178.094 178.094 175.985 2.109 RESID 36 (T): CA 62.756 62.756 62.400 0.356 RESID 36 (T): CB 72.343 72.343 70.824 1.519 RESID 36 (T): H 7.675 7.675 8.108 -0.433 RESID 37 (G): N 109.795 109.795 110.305 -0.510 RESID 37 (G): C 179.368 179.368 174.048 5.320 RESID 37 (G): CA 45.559 45.559 45.855 -0.296 RESID 37 (G): H 7.971 7.971 8.412 -0.441 RESID 38 (V): N 122.557 122.557 123.534 -0.977 RESID 38 (V): HA 3.638 3.638 4.128 -0.490 RESID 38 (V): C 177.289 177.289 174.964 2.325 RESID 38 (V): CA 62.437 62.437 62.085 0.352 RESID 38 (V): CB 31.390 31.390 31.776 -0.386 RESID 38 (V): H 7.533 7.533 7.020 0.513 RESID 39 (L): N 127.828 127.828 122.315 5.513 RESID 39 (L): HA 3.994 3.994 4.890 -0.896 RESID 39 (L): CA 54.437 54.437 50.974 3.463 RESID 39 (L): CB 40.557 40.557 40.543 0.014 RESID 39 (L): H 8.634 8.634 8.362 0.272 RESID 40 (P): HA 3.839 3.839 4.593 -0.754 RESID 40 (P): C 174.857 174.857 177.367 -2.510 RESID 40 (P): CA 66.989 66.989 64.609 2.381 RESID 40 (P): CB 32.322 32.322 31.945 0.377 RESID 41 (E): N 114.752 114.752 115.470 -0.718 RESID 41 (E): HA 4.071 4.071 4.106 -0.035 RESID 41 (E): C 176.350 176.350 177.491 -1.141 RESID 41 (E): CA 58.938 58.938 57.940 0.998 RESID 41 (E): CB 28.824 28.824 29.130 -0.305 RESID 41 (E): H 9.746 9.746 8.715 1.031 RESID 42 (R): N 118.145 118.145 117.156 0.989 RESID 42 (R): HA 4.315 4.315 4.434 -0.119 RESID 42 (R): C 177.731 177.731 176.491 1.240 RESID 42 (R): CA 55.448 55.448 56.757 -1.308 RESID 42 (R): CB 31.105 31.105 31.995 -0.890 RESID 42 (R): H 7.938 7.938 7.511 0.427 RESID 43 (Q): N 118.250 118.250 116.267 1.983 RESID 43 (Q): HA 4.251 4.251 4.745 -0.494 RESID 43 (Q): C 176.186 176.186 173.856 2.330 RESID 43 (Q): CA 56.537 56.537 54.161 2.376 RESID 43 (Q): CB 30.992 30.992 32.234 -1.242 RESID 43 (Q): H 7.034 7.034 7.602 -0.568 RESID 44 (K): N 122.693 122.693 118.667 4.026 RESID 44 (K): HA 4.464 4.464 4.693 -0.229 RESID 44 (K): C 178.040 178.040 174.404 3.636 RESID 44 (K): CA 55.552 55.552 54.587 0.965 RESID 44 (K): CB 34.325 34.325 34.754 -0.429 RESID 44 (K): H 8.806 8.806 8.034 0.772 RESID 45 (L): N 124.806 124.806 122.772 2.034 RESID 45 (L): HA 4.943 4.943 4.716 0.227 RESID 45 (L): C 176.506 176.506 177.961 -1.455 RESID 45 (L): CA 53.542 53.542 53.951 -0.409 RESID 45 (L): CB 41.821 41.821 42.043 -0.222 RESID 45 (L): H 8.704 8.704 8.644 0.060 RESID 46 (L): N 124.709 124.709 125.741 -1.032 RESID 46 (L): HA 4.358 4.358 4.075 0.283 RESID 46 (L): C 175.289 175.289 176.501 -1.212 RESID 46 (L): CA 55.759 55.759 56.466 -0.707 RESID 46 (L): CB 42.526 42.526 41.753 0.773 RESID 46 (L): H 8.751 8.751 8.657 0.094 RESID 47 (G): N 109.276 109.276 113.774 -4.498 RESID 47 (G): C 179.057 179.057 172.467 6.590 RESID 47 (G): CA 45.560 45.560 45.353 0.207 RESID 47 (G): H 8.300 8.300 8.154 0.146 RESID 48 (L): N 119.707 119.707 120.583 -0.876 RESID 48 (L): HA 4.590 4.590 4.818 -0.228 RESID 48 (L): C 177.598 177.598 175.309 2.289 RESID 48 (L): CA 53.945 53.945 53.278 0.667 RESID 48 (L): CB 41.414 41.414 46.159 -4.745 RESID 48 (L): H 7.581 7.581 8.269 -0.688 RESID 49 (K): N 124.527 124.527 119.339 5.188 RESID 49 (K): HA 4.852 4.852 4.804 0.048 RESID 49 (K): C 178.059 178.059 175.237 2.822 RESID 49 (K): CA 55.663 55.663 54.670 0.992 RESID 49 (K): CB 37.581 37.581 33.969 3.611 RESID 49 (K): H 8.606 8.606 8.176 0.430 RESID 50 (V): N 119.184 119.184 124.432 -5.248 RESID 50 (V): HA 4.113 4.113 4.380 -0.267 RESID 50 (V): CA 61.865 61.865 60.167 1.698 RESID 50 (V): CB 34.734 34.734 34.074 0.660 RESID 50 (V): H 8.799 8.799 8.501 0.298 RESID 51 (K): N 127.069 127.069 128.146 -1.077 RESID 51 (K): HA 3.824 3.824 3.997 -0.173 RESID 51 (K): C 176.418 176.418 176.476 -0.058 RESID 51 (K): CA 57.407 57.407 56.977 0.430 RESID 51 (K): CB 30.655 30.655 29.827 0.828 RESID 51 (K): H 9.451 9.451 9.208 0.243 RESID 52 (G): N 102.671 102.671 102.694 -0.023 RESID 52 (G): C 179.392 179.392 174.500 4.892 RESID 52 (G): CA 45.810 45.810 45.089 0.721 RESID 52 (G): H 8.512 8.512 8.422 0.090 RESID 53 (K): N 121.307 121.307 121.715 -0.408 RESID 53 (K): HA 4.829 4.829 4.785 0.044 RESID 53 (K): CA 53.616 53.616 53.001 0.615 RESID 53 (K): CB 33.940 33.940 33.372 0.568 RESID 53 (K): H 7.781 7.781 7.876 -0.095 RESID 54 (P): HA 4.376 4.376 4.338 0.038 RESID 54 (P): C 175.954 175.954 176.060 -0.106 RESID 54 (P): CA 63.817 63.817 62.744 1.073 RESID 54 (P): CB 32.151 32.151 29.728 2.423 RESID 55 (A): N 125.654 125.654 122.757 2.897 RESID 55 (A): HA 4.138 4.138 3.902 0.236 RESID 55 (A): C 175.977 175.977 176.975 -0.998 RESID 55 (A): CA 52.664 52.664 52.602 0.062 RESID 55 (A): CB 20.044 20.044 18.228 1.816 RESID 55 (A): H 8.114 8.114 8.202 -0.088 RESID 56 (E): N 122.313 122.313 121.164 1.149 RESID 56 (E): HA 4.215 4.215 4.067 0.148 RESID 56 (E): C 176.924 176.924 177.355 -0.431 RESID 56 (E): CA 56.089 56.089 56.728 -0.639 RESID 56 (E): CB 31.086 31.086 30.374 0.712 RESID 56 (E): H 8.179 8.179 8.434 -0.255 RESID 57 (N): N 115.140 115.140 118.642 -3.502 RESID 57 (N): HA 4.229 4.229 4.489 -0.260 RESID 57 (N): C 177.457 177.457 176.675 0.782 RESID 57 (N): CA 55.199 55.199 55.982 -0.783 RESID 57 (N): CB 39.227 39.227 38.359 0.868 RESID 57 (N): H 8.504 8.504 8.701 -0.197 RESID 58 (D): N 112.832 112.832 117.903 -5.071 RESID 58 (D): HA 4.488 4.488 4.542 -0.054 RESID 58 (D): C 177.255 177.255 175.616 1.639 RESID 58 (D): CA 53.608 53.608 54.311 -0.703 RESID 58 (D): CB 40.304 40.304 40.950 -0.646 RESID 58 (D): H 8.198 8.198 8.462 -0.264 RESID 59 (V): N 122.073 122.073 120.988 1.085 RESID 59 (V): HA 3.593 3.593 3.940 -0.347 RESID 59 (V): C 177.321 177.321 176.116 1.205 RESID 59 (V): CA 63.840 63.840 62.992 0.848 RESID 59 (V): CB 32.322 32.322 31.927 0.395 RESID 59 (V): H 7.353 7.353 7.030 0.323 RESID 60 (K): N 125.064 125.064 126.705 -1.641 RESID 60 (K): HA 4.447 4.447 4.110 0.337 RESID 60 (K): C 174.649 174.649 177.251 -2.602 RESID 60 (K): CA 56.185 56.185 56.972 -0.787 RESID 60 (K): CB 33.105 33.105 32.629 0.476 RESID 60 (K): H 8.339 8.339 8.537 -0.198 RESID 61 (L): N 121.612 121.612 121.098 0.514 RESID 61 (L): HA 3.776 3.776 4.255 -0.479 RESID 61 (L): C 171.906 171.906 179.128 -7.222 RESID 61 (L): CA 57.987 57.987 56.924 1.063 RESID 61 (L): CB 40.832 40.832 40.993 -0.161 RESID 61 (L): H 9.423 9.423 8.530 0.893 RESID 62 (G): N 104.008 104.008 105.120 -1.112 RESID 62 (G): C 177.869 177.869 175.060 2.809 RESID 62 (G): CA 46.772 46.772 46.817 -0.045 RESID 62 (G): H 9.107 9.107 7.649 1.458 RESID 63 (A): N 122.025 122.025 123.509 -1.484 RESID 63 (A): HA 4.273 4.273 4.111 0.162 RESID 63 (A): C 174.499 174.499 178.177 -3.678 RESID 63 (A): CA 53.421 53.421 54.236 -0.815 RESID 63 (A): CB 18.816 18.816 18.901 -0.085 RESID 63 (A): H 7.755 7.755 8.063 -0.308 RESID 64 (L): N 115.454 115.454 113.793 1.661 RESID 64 (L): HA 4.068 4.068 4.532 -0.464 RESID 64 (L): C 177.197 177.197 177.754 -0.557 RESID 64 (L): CA 55.567 55.567 55.322 0.245 RESID 64 (L): CB 42.136 42.136 42.342 -0.206 RESID 64 (L): H 7.214 7.214 7.506 -0.292 RESID 65 (K): N 114.830 114.830 118.813 -3.983 RESID 65 (K): HA 3.838 3.838 4.048 -0.210 RESID 65 (K): C 177.061 177.061 176.913 0.148 RESID 65 (K): CA 56.737 56.737 58.721 -1.984 RESID 65 (K): CB 29.307 29.307 33.002 -3.696 RESID 65 (K): H 7.642 7.642 7.981 -0.339 RESID 66 (L): N 119.305 119.305 111.269 8.036 RESID 66 (L): HA 4.163 4.163 4.548 -0.385 RESID 66 (L): C 175.393 175.393 175.743 -0.350 RESID 66 (L): CA 54.847 54.847 54.474 0.373 RESID 66 (L): CB 42.712 42.712 42.864 -0.151 RESID 66 (L): H 8.516 8.516 7.478 1.038 RESID 67 (K): N 121.480 121.480 120.222 1.258 RESID 67 (K): HA 4.497 4.497 4.542 -0.045 RESID 67 (K): CA 54.152 54.152 56.091 -1.939 RESID 67 (K): CB 31.999 31.999 31.766 0.233 RESID 67 (K): H 7.955 7.955 8.375 -0.420 RESID 68 (P): HA 4.169 4.169 4.305 -0.136 RESID 68 (P): C 176.609 176.609 177.872 -1.263 RESID 68 (P): CA 64.389 64.389 65.506 -1.117 RESID 68 (P): CB 32.214 32.214 31.926 0.288 RESID 69 (N): N 115.414 115.414 117.202 -1.788 RESID 69 (N): HA 3.962 3.962 4.481 -0.519 RESID 69 (N): C 178.824 178.824 175.524 3.300 RESID 69 (N): CA 55.021 55.021 55.182 -0.161 RESID 69 (N): CB 37.047 37.047 37.455 -0.408 RESID 69 (N): H 8.966 8.966 8.652 0.314 RESID 70 (T): N 115.426 115.426 117.111 -1.685 RESID 70 (T): HA 3.949 3.949 4.383 -0.434 RESID 70 (T): C 180.592 180.592 173.571 7.021 RESID 70 (T): CA 65.247 65.247 63.240 2.007 RESID 70 (T): CB 70.132 70.132 69.729 0.403 RESID 70 (T): H 7.712 7.712 7.642 0.070 RESID 71 (K): N 124.603 124.603 123.359 1.244 RESID 71 (K): HA 5.179 5.179 4.983 0.196 RESID 71 (K): C 177.157 177.157 176.383 0.774 RESID 71 (K): CA 55.340 55.340 55.556 -0.216 RESID 71 (K): CB 33.729 33.729 33.815 -0.086 RESID 71 (K): H 8.284 8.284 8.268 0.016 RESID 72 (I): N 123.505 123.505 119.807 3.698 RESID 72 (I): HA 4.511 4.511 4.528 -0.017 RESID 72 (I): C 178.360 178.360 175.190 3.170 RESID 72 (I): CA 59.636 59.636 59.462 0.174 RESID 72 (I): CB 40.827 40.827 40.747 0.080 RESID 72 (I): H 9.142 9.142 9.047 0.095 RESID 73 (M): N 123.090 123.090 121.452 1.638 RESID 73 (M): HA 5.122 5.122 4.929 0.193 RESID 73 (M): C 179.095 179.095 175.319 3.776 RESID 73 (M): CA 54.949 54.949 54.854 0.095 RESID 73 (M): CB 35.143 35.143 35.525 -0.382 RESID 73 (M): H 8.556 8.556 8.672 -0.116 RESID 74 (M): N 124.481 124.481 122.369 2.112 RESID 74 (M): HA 5.288 5.288 4.705 0.583 RESID 74 (M): C 178.476 178.476 175.291 3.185 RESID 74 (M): CA 54.862 54.862 55.196 -0.334 RESID 74 (M): CB 36.294 36.294 34.003 2.291 RESID 74 (M): H 8.924 8.924 8.807 0.117 RESID 75 (M): N 123.963 123.963 125.075 -1.112 RESID 75 (M): HA 5.093 5.093 4.785 0.308 RESID 75 (M): C 177.842 177.842 174.801 3.041 RESID 75 (M): CA 54.265 54.265 54.612 -0.347 RESID 75 (M): CB 35.566 35.566 33.089 2.477 RESID 75 (M): H 9.112 9.112 8.073 1.039 RESID 76 (G): N 109.773 109.773 110.574 -0.801 RESID 76 (G): C 180.165 180.165 172.523 7.642 RESID 76 (G): CA 45.901 45.901 44.996 0.905 RESID 76 (G): H 8.711 8.711 8.309 0.402 RESID 77 (T): N 113.345 113.345 114.732 -1.387 RESID 77 (T): HA 4.787 4.787 4.669 0.118 RESID 77 (T): C 178.955 178.955 174.004 4.951 RESID 77 (T): CA 60.728 60.728 59.676 1.052 RESID 77 (T): CB 71.481 71.481 70.906 0.575 RESID 77 (T): H 8.280 8.280 8.141 0.139 RESID 78 (R): N 122.844 122.844 124.437 -1.593 RESID 78 (R): HA 4.148 4.148 4.284 -0.136 RESID 78 (R): C 177.011 177.011 175.859 1.152 RESID 78 (R): CA 56.881 56.881 55.692 1.189 RESID 78 (R): CB 31.607 31.607 30.953 0.654 RESID 78 (R): H 8.852 8.852 8.494 0.358 RESID 79 (E): N 122.181 122.181 120.787 1.394 RESID 79 (E): HA 4.206 4.206 4.131 0.075 RESID 79 (E): C 176.784 176.784 176.339 0.445 RESID 79 (E): CA 57.007 57.007 56.690 0.317 RESID 79 (E): CB 30.764 30.764 30.137 0.627 RESID 79 (E): H 8.300 8.300 8.436 -0.136 RESID 80 (E): N 126.965 126.965 122.482 4.483 RESID 80 (E): HA 4.049 4.049 4.424 -0.375 RESID 80 (E): CA 58.328 58.328 55.561 2.767 RESID 80 (E): CB 31.287 31.287 29.810 1.477 RESID 80 (E): H 8.015 8.015 8.634 -0.619 N HA C CA CB H RESID 3 (L): -1.954 0.056 ----- -0.072 0.848 -0.284 RESID 4 (P): ----- -0.109 4.016 0.972 -0.741 ----- RESID 5 (I): 4.061 -0.387 3.688 0.853 1.613 0.527 RESID 6 (I): -2.182 0.312 3.720 -1.160 0.558 0.150 RESID 7 (V): -1.819 0.173 4.184 -0.025 -1.266 0.158 RESID 8 (K): -0.001 -0.184 3.959 0.505 -0.499 0.318 RESID 9 (W): -2.133 0.094 0.623 0.998 -1.480 0.246 RESID 10 (G): 1.079 ----- ----- 1.949 ----- 0.163 RESID 11 (G): 3.556 ----- 4.877 0.711 ----- 0.372 RESID 12 (Q): -1.035 0.176 3.968 -0.185 2.274 -0.081 RESID 13 (E): -0.268 -0.354 2.314 0.407 -0.246 0.094 RESID 14 (Y): -1.292 -0.271 3.131 0.540 -0.733 0.604 RESID 15 (S): -0.461 -0.610 5.183 0.995 -1.448 0.140 RESID 16 (V): 5.610 -0.136 ----- 1.390 -1.319 0.133 RESID 17 (T): 1.692 0.044 3.684 0.053 1.066 0.519 RESID 18 (T): -6.517 -0.111 5.044 -0.461 0.205 -1.268 RESID 19 (L): 6.363 -0.239 3.164 1.315 -2.198 1.172 RESID 20 (S): 4.090 -0.258 1.285 0.686 1.929 1.190 RESID 21 (E): -5.379 -0.222 -0.228 0.110 1.471 -0.406 RESID 22 (D): -1.127 0.126 0.121 -0.269 2.001 -0.246 RESID 23 (D): 0.404 0.292 2.261 -1.444 0.908 -0.384 RESID 24 (T): 1.778 0.854 2.479 -0.407 3.690 2.002 RESID 25 (V): -3.249 -0.385 -1.983 0.669 0.361 -0.652 RESID 26 (L): 1.130 -0.169 -3.315 0.286 0.506 0.157 RESID 27 (D): -1.608 -0.168 ----- 1.783 -0.046 -0.557 RESID 28 (L): 0.341 -0.077 -3.090 0.738 -1.072 -0.169 RESID 29 (K): -0.191 0.625 -6.495 -0.076 2.432 -0.251 RESID 30 (Q): 0.936 -0.092 -4.156 1.135 -0.235 1.215 RESID 31 (F): 0.854 0.011 -3.555 0.846 -0.009 0.265 RESID 32 (L): 1.068 -0.354 -5.808 -0.173 0.413 0.611 RESID 33 (K): 6.104 -0.311 -4.961 1.522 0.431 -0.317 RESID 34 (T): 0.689 -0.298 1.991 1.730 0.126 -0.187 RESID 35 (L): -1.494 -0.154 -2.514 1.076 1.677 -0.624 RESID 36 (T): -2.283 -0.534 2.109 0.356 1.519 -0.433 RESID 37 (G): -0.510 ----- 5.320 -0.296 ----- -0.441 RESID 38 (V): -0.977 -0.490 2.325 0.352 -0.386 0.513 RESID 39 (L): 5.513 -0.896 ----- 3.463 0.014 0.272 RESID 40 (P): ----- -0.754 -2.510 2.381 0.377 ----- RESID 41 (E): -0.718 -0.035 -1.141 0.998 -0.305 1.031 RESID 42 (R): 0.989 -0.119 1.240 -1.308 -0.890 0.427 RESID 43 (Q): 1.983 -0.494 2.330 2.376 -1.242 -0.568 RESID 44 (K): 4.026 -0.229 3.636 0.965 -0.429 0.772 RESID 45 (L): 2.034 0.227 -1.455 -0.409 -0.222 0.060 RESID 46 (L): -1.032 0.283 -1.212 -0.707 0.773 0.094 RESID 47 (G): -4.498 ----- 6.590 0.207 ----- 0.146 RESID 48 (L): -0.876 -0.228 2.289 0.667 -4.745 -0.688 RESID 49 (K): 5.188 0.048 2.822 0.992 3.611 0.430 RESID 50 (V): -5.248 -0.267 ----- 1.698 0.660 0.298 RESID 51 (K): -1.077 -0.173 -0.058 0.430 0.828 0.243 RESID 52 (G): -0.023 ----- 4.892 0.721 ----- 0.090 RESID 53 (K): -0.408 0.044 ----- 0.615 0.568 -0.095 RESID 54 (P): ----- 0.038 -0.106 1.073 2.423 ----- RESID 55 (A): 2.897 0.236 -0.998 0.062 1.816 -0.088 RESID 56 (E): 1.149 0.148 -0.431 -0.639 0.712 -0.255 RESID 57 (N): -3.502 -0.260 0.782 -0.783 0.868 -0.197 RESID 58 (D): -5.071 -0.054 1.639 -0.703 -0.646 -0.264 RESID 59 (V): 1.085 -0.347 1.205 0.848 0.395 0.323 RESID 60 (K): -1.641 0.337 -2.602 -0.787 0.476 -0.198 RESID 61 (L): 0.514 -0.479 -7.222 1.063 -0.161 0.893 RESID 62 (G): -1.112 ----- 2.809 -0.045 ----- 1.458 RESID 63 (A): -1.484 0.162 -3.678 -0.815 -0.085 -0.308 RESID 64 (L): 1.661 -0.464 -0.557 0.245 -0.206 -0.292 RESID 65 (K): -3.983 -0.210 0.148 -1.984 -3.696 -0.339 RESID 66 (L): 8.036 -0.385 -0.350 0.373 -0.151 1.038 RESID 67 (K): 1.258 -0.045 ----- -1.939 0.233 -0.420 RESID 68 (P): ----- -0.136 -1.263 -1.117 0.288 ----- RESID 69 (N): -1.788 -0.519 3.300 -0.161 -0.408 0.314 RESID 70 (T): -1.685 -0.434 7.021 2.007 0.403 0.070 RESID 71 (K): 1.244 0.196 0.774 -0.216 -0.086 0.016 RESID 72 (I): 3.698 -0.017 3.170 0.174 0.080 0.095 RESID 73 (M): 1.638 0.193 3.776 0.095 -0.382 -0.116 RESID 74 (M): 2.112 0.583 3.185 -0.334 2.291 0.117 RESID 75 (M): -1.112 0.308 3.041 -0.347 2.477 1.039 RESID 76 (G): -0.801 ----- 7.642 0.905 ----- 0.402 RESID 77 (T): -1.387 0.118 4.951 1.052 0.575 0.139 RESID 78 (R): -1.593 -0.136 1.152 1.189 0.654 0.358 RESID 79 (E): 1.394 0.075 0.445 0.317 0.627 -0.136 RESID 80 (E): 4.483 -0.375 ----- 2.767 1.477 -0.619 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 75 Average Difference: -0.231 +/- 2.866 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 86 Average Difference: 0.061 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 3.409 ppm Count: 70 Average Difference: -1.119 +/- 3.243 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 79 Average Difference: -0.438 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 72 Average Difference: -0.299 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 75 Average Difference: -0.130 +/- 0.554 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 125.680 0.334 RESID 2 (A): HA 4.033 4.033 4.698 -0.665 RESID 2 (A): C 176.202 176.202 176.041 0.161 RESID 2 (A): CA 53.215 53.215 51.319 1.895 RESID 2 (A): CB 19.376 19.376 19.745 -0.369 RESID 2 (A): H 8.410 8.410 8.516 -0.106 RESID 3 (L): N 123.255 123.255 124.795 -1.540 RESID 3 (L): HA 4.646 4.646 4.627 0.019 RESID 3 (L): CA 51.817 51.817 51.792 0.025 RESID 3 (L): CB 43.557 43.557 42.785 0.772 RESID 3 (L): H 8.271 8.271 8.554 -0.283 RESID 4 (P): HA 4.606 4.606 4.745 -0.139 RESID 4 (P): C 179.796 179.796 175.591 4.205 RESID 4 (P): CA 63.240 63.240 62.336 0.904 RESID 4 (P): CB 32.070 32.070 32.887 -0.817 RESID 5 (I): N 122.161 122.161 117.704 4.457 RESID 5 (I): HA 4.359 4.359 4.783 -0.424 RESID 5 (I): C 179.202 179.202 175.615 3.587 RESID 5 (I): CA 60.833 60.833 60.156 0.677 RESID 5 (I): CB 43.943 43.943 42.515 1.428 RESID 5 (I): H 8.317 8.317 7.790 0.527 RESID 6 (I): N 125.649 125.649 127.883 -2.234 RESID 6 (I): HA 4.921 4.921 4.448 0.473 RESID 6 (I): C 178.393 178.393 174.937 3.456 RESID 6 (I): CA 59.865 59.865 61.070 -1.205 RESID 6 (I): CB 40.264 40.264 39.404 0.860 RESID 6 (I): H 8.408 8.408 8.141 0.267 RESID 7 (V): N 125.741 125.741 126.808 -1.067 RESID 7 (V): HA 4.930 4.930 4.750 0.180 RESID 7 (V): C 178.215 178.215 174.912 3.303 RESID 7 (V): CA 60.363 60.363 60.715 -0.352 RESID 7 (V): CB 34.759 34.759 34.474 0.285 RESID 7 (V): H 9.155 9.155 8.948 0.207 RESID 8 (K): N 128.098 128.098 126.355 1.743 RESID 8 (K): HA 5.232 5.232 5.419 -0.187 RESID 8 (K): C 178.353 178.353 174.369 3.984 RESID 8 (K): CA 55.275 55.275 55.254 0.021 RESID 8 (K): CB 34.935 34.935 35.289 -0.354 RESID 8 (K): H 9.174 9.174 8.845 0.329 RESID 9 (W): N 125.952 125.952 127.797 -1.845 RESID 9 (W): HA 5.185 5.185 5.136 0.049 RESID 9 (W): C 176.432 176.432 175.685 0.747 RESID 9 (W): CA 57.734 57.734 56.584 1.150 RESID 9 (W): CB 31.561 31.561 33.125 -1.564 RESID 9 (W): H 8.844 8.844 9.116 -0.272 RESID 10 (G): N 117.044 117.044 115.872 1.172 RESID 10 (G): CA 47.101 47.101 45.150 1.951 RESID 10 (G): H 8.683 8.683 8.520 0.163 RESID 11 (G): N 109.364 109.364 105.678 3.686 RESID 11 (G): C 179.353 179.353 174.445 4.908 RESID 11 (G): CA 45.460 45.460 44.738 0.722 RESID 11 (G): H 8.600 8.600 8.197 0.403 RESID 12 (Q): N 119.388 119.388 120.818 -1.430 RESID 12 (Q): HA 4.483 4.483 4.286 0.197 RESID 12 (Q): C 179.098 179.098 174.987 4.111 RESID 12 (Q): CA 54.502 54.502 54.688 -0.186 RESID 12 (Q): CB 32.178 32.178 29.725 2.453 RESID 12 (Q): H 7.865 7.865 7.909 -0.044 RESID 13 (E): N 119.756 119.756 121.198 -1.442 RESID 13 (E): HA 4.880 4.880 5.276 -0.396 RESID 13 (E): C 177.641 177.641 175.547 2.094 RESID 13 (E): CA 55.655 55.655 55.102 0.553 RESID 13 (E): CB 32.306 32.306 32.075 0.231 RESID 13 (E): H 8.172 8.172 8.242 -0.070 RESID 14 (Y): N 122.812 122.812 125.207 -2.395 RESID 14 (Y): HA 4.601 4.601 4.868 -0.267 RESID 14 (Y): C 177.990 177.990 174.988 3.002 RESID 14 (Y): CA 57.246 57.246 56.708 0.538 RESID 14 (Y): CB 40.544 40.544 40.679 -0.136 RESID 14 (Y): H 9.381 9.381 9.087 0.294 RESID 15 (S): N 118.339 118.339 118.837 -0.498 RESID 15 (S): HA 4.747 4.747 5.366 -0.619 RESID 15 (S): C 178.924 178.924 174.071 4.853 RESID 15 (S): CA 58.099 58.099 57.201 0.898 RESID 15 (S): CB 63.394 63.394 65.011 -1.617 RESID 15 (S): H 8.802 8.802 8.772 0.030 RESID 16 (V): N 128.611 128.611 120.643 7.968 RESID 16 (V): HA 4.205 4.205 4.499 -0.294 RESID 16 (V): CA 62.344 62.344 60.514 1.830 RESID 16 (V): CB 32.528 32.528 34.078 -1.550 RESID 16 (V): H 9.005 9.005 8.419 0.586 RESID 17 (T): N 116.170 116.170 115.132 1.038 RESID 17 (T): HA 4.533 4.533 4.482 0.050 RESID 17 (T): C 177.649 177.649 173.975 3.674 RESID 17 (T): CA 62.331 62.331 62.117 0.214 RESID 17 (T): CB 70.040 70.040 68.987 1.053 RESID 17 (T): H 8.746 8.746 8.361 0.385 RESID 18 (T): N 107.517 107.517 114.305 -6.788 RESID 18 (T): HA 4.173 4.173 4.308 -0.135 RESID 18 (T): C 178.498 178.498 173.535 4.963 RESID 18 (T): CA 61.772 61.772 62.341 -0.569 RESID 18 (T): CB 69.121 69.121 68.960 0.161 RESID 18 (T): H 6.812 6.812 8.050 -1.238 RESID 19 (L): N 123.019 123.019 117.196 5.823 RESID 19 (L): HA 4.583 4.583 4.697 -0.114 RESID 19 (L): C 177.299 177.299 174.675 2.624 RESID 19 (L): CA 54.180 54.180 52.633 1.547 RESID 19 (L): CB 42.711 42.711 44.716 -2.005 RESID 19 (L): H 8.388 8.388 7.177 1.211 RESID 20 (S): N 117.870 117.870 113.302 4.568 RESID 20 (S): HA 4.863 4.863 5.095 -0.232 RESID 20 (S): C 177.249 177.249 175.649 1.600 RESID 20 (S): CA 56.832 56.832 56.187 0.645 RESID 20 (S): CB 67.845 67.845 66.657 1.188 RESID 20 (S): H 9.714 9.714 8.097 1.617 RESID 21 (E): N 116.130 116.130 121.878 -5.748 RESID 21 (E): HA 3.740 3.740 3.918 -0.178 RESID 21 (E): C 176.555 176.555 176.373 0.182 RESID 21 (E): CA 59.134 59.134 59.443 -0.309 RESID 21 (E): CB 30.854 30.854 28.981 1.873 RESID 21 (E): H 8.491 8.491 9.048 -0.557 RESID 22 (D): N 115.741 115.741 114.137 1.604 RESID 22 (D): HA 4.650 4.650 4.538 0.112 RESID 22 (D): C 176.555 176.555 176.936 -0.381 RESID 22 (D): CA 55.156 55.156 54.627 0.529 RESID 22 (D): CB 42.579 42.579 39.931 2.648 RESID 22 (D): H 7.936 7.936 8.402 -0.466 RESID 23 (D): N 119.945 119.945 120.181 -0.236 RESID 23 (D): HA 4.841 4.841 4.588 0.253 RESID 23 (D): C 178.264 178.264 175.972 2.292 RESID 23 (D): CA 55.223 55.223 56.272 -1.049 RESID 23 (D): CB 42.782 42.782 42.222 0.560 RESID 23 (D): H 7.313 7.313 8.176 -0.863 RESID 24 (T): N 107.918 107.918 106.822 1.096 RESID 24 (T): HA 5.328 5.328 4.596 0.732 RESID 24 (T): C 176.363 176.363 174.216 2.147 RESID 24 (T): CA 60.989 60.989 61.453 -0.465 RESID 24 (T): CB 74.287 74.287 70.406 3.881 RESID 24 (T): H 9.630 9.630 7.570 2.060 RESID 25 (V): N 120.192 120.192 123.138 -2.946 RESID 25 (V): HA 3.334 3.334 3.659 -0.325 RESID 25 (V): C 175.092 175.092 176.894 -1.802 RESID 25 (V): CA 67.626 67.626 67.473 0.153 RESID 25 (V): CB 32.149 32.149 32.038 0.111 RESID 25 (V): H 8.260 8.260 8.955 -0.695 RESID 26 (L): N 119.941 119.941 118.620 1.321 RESID 26 (L): HA 3.872 3.872 4.065 -0.193 RESID 26 (L): C 174.996 174.996 178.367 -3.371 RESID 26 (L): CA 58.592 58.592 57.806 0.786 RESID 26 (L): CB 41.716 41.716 41.371 0.345 RESID 26 (L): H 8.523 8.523 8.076 0.447 RESID 27 (D): N 118.322 118.322 120.010 -1.688 RESID 27 (D): HA 4.273 4.273 4.439 -0.167 RESID 27 (D): CA 58.663 58.663 57.029 1.634 RESID 27 (D): CB 40.931 40.931 41.015 -0.084 RESID 27 (D): H 7.581 7.581 8.133 -0.552 RESID 28 (L): N 122.021 122.021 121.650 0.371 RESID 28 (L): HA 4.083 4.083 4.160 -0.077 RESID 28 (L): C 175.514 175.514 178.686 -3.172 RESID 28 (L): CA 58.772 58.772 57.938 0.834 RESID 28 (L): CB 41.225 41.225 42.295 -1.070 RESID 28 (L): H 7.837 7.837 7.974 -0.137 RESID 29 (K): N 119.086 119.086 119.405 -0.319 RESID 29 (K): HA 4.520 4.520 3.895 0.625 RESID 29 (K): C 172.261 172.261 178.753 -6.492 RESID 29 (K): CA 59.787 59.787 59.897 -0.110 RESID 29 (K): CB 34.297 34.297 31.854 2.443 RESID 29 (K): H 8.467 8.467 8.742 -0.275 RESID 30 (Q): N 119.268 119.268 118.280 0.988 RESID 30 (Q): HA 3.932 3.932 4.029 -0.097 RESID 30 (Q): C 174.240 174.240 178.402 -4.162 RESID 30 (Q): CA 59.663 59.663 58.522 1.141 RESID 30 (Q): CB 27.806 27.806 28.063 -0.257 RESID 30 (Q): H 9.049 9.049 7.835 1.214 RESID 31 (F): N 121.690 121.690 120.839 0.851 RESID 31 (F): HA 4.218 4.218 4.220 -0.002 RESID 31 (F): C 173.970 173.970 177.518 -3.548 RESID 31 (F): CA 61.967 61.967 61.076 0.891 RESID 31 (F): CB 39.374 39.374 39.441 -0.067 RESID 31 (F): H 8.039 8.039 7.749 0.290 RESID 32 (L): N 118.232 118.232 117.230 1.002 RESID 32 (L): HA 3.637 3.637 3.990 -0.353 RESID 32 (L): C 172.367 172.367 178.263 -5.896 RESID 32 (L): CA 57.708 57.708 57.979 -0.271 RESID 32 (L): CB 41.270 41.270 40.973 0.297 RESID 32 (L): H 8.776 8.776 8.406 0.370 RESID 33 (K): N 125.920 125.920 120.180 5.740 RESID 33 (K): HA 3.802 3.802 4.089 -0.287 RESID 33 (K): C 173.820 173.820 178.758 -4.938 RESID 33 (K): CA 60.116 60.116 58.690 1.426 RESID 33 (K): CB 31.701 31.701 31.275 0.426 RESID 33 (K): H 8.237 8.237 8.542 -0.305 RESID 34 (T): N 114.544 114.544 113.080 1.464 RESID 34 (T): HA 3.773 3.773 4.034 -0.261 RESID 34 (T): C 177.649 177.649 175.367 2.282 RESID 34 (T): CA 65.749 65.749 65.260 0.489 RESID 34 (T): CB 68.620 68.620 68.703 -0.082 RESID 34 (T): H 7.281 7.281 7.407 -0.126 RESID 35 (L): N 117.590 117.590 119.231 -1.641 RESID 35 (L): HA 4.018 4.018 4.160 -0.142 RESID 35 (L): C 175.105 175.105 177.675 -2.570 RESID 35 (L): CA 57.015 57.015 55.957 1.058 RESID 35 (L): CB 44.003 44.003 42.153 1.850 RESID 35 (L): H 6.752 6.752 7.397 -0.645 RESID 36 (T): N 104.865 104.865 108.240 -3.375 RESID 36 (T): HA 3.967 3.967 4.445 -0.478 RESID 36 (T): C 178.094 178.094 175.948 2.146 RESID 36 (T): CA 62.756 62.756 62.971 -0.215 RESID 36 (T): CB 72.343 72.343 71.357 0.986 RESID 36 (T): H 7.675 7.675 8.103 -0.428 RESID 37 (G): N 109.795 109.795 111.085 -1.290 RESID 37 (G): C 179.368 179.368 173.275 6.093 RESID 37 (G): CA 45.559 45.559 46.025 -0.466 RESID 37 (G): H 7.971 7.971 8.503 -0.532 RESID 38 (V): N 122.557 122.557 122.955 -0.398 RESID 38 (V): HA 3.638 3.638 4.116 -0.478 RESID 38 (V): C 177.289 177.289 174.734 2.555 RESID 38 (V): CA 62.437 62.437 61.001 1.436 RESID 38 (V): CB 31.390 31.390 32.562 -1.172 RESID 38 (V): H 7.533 7.533 6.956 0.577 RESID 39 (L): N 127.828 127.828 121.643 6.185 RESID 39 (L): HA 3.994 3.994 4.853 -0.859 RESID 39 (L): CA 54.437 54.437 50.919 3.518 RESID 39 (L): CB 40.557 40.557 40.380 0.177 RESID 39 (L): H 8.634 8.634 8.359 0.275 RESID 40 (P): HA 3.839 3.839 4.597 -0.758 RESID 40 (P): C 174.857 174.857 177.368 -2.511 RESID 40 (P): CA 66.989 66.989 64.613 2.376 RESID 40 (P): CB 32.322 32.322 31.940 0.382 RESID 41 (E): N 114.752 114.752 117.114 -2.362 RESID 41 (E): HA 4.071 4.071 4.139 -0.068 RESID 41 (E): C 176.350 176.350 177.736 -1.386 RESID 41 (E): CA 58.938 58.938 57.645 1.292 RESID 41 (E): CB 28.824 28.824 29.222 -0.398 RESID 41 (E): H 9.746 9.746 8.586 1.160 RESID 42 (R): N 118.145 118.145 117.060 1.085 RESID 42 (R): HA 4.315 4.315 4.447 -0.132 RESID 42 (R): C 177.731 177.731 176.276 1.455 RESID 42 (R): CA 55.448 55.448 56.826 -1.378 RESID 42 (R): CB 31.105 31.105 32.047 -0.942 RESID 42 (R): H 7.938 7.938 7.522 0.416 RESID 43 (Q): N 118.250 118.250 115.466 2.784 RESID 43 (Q): HA 4.251 4.251 4.721 -0.470 RESID 43 (Q): C 176.186 176.186 173.861 2.325 RESID 43 (Q): CA 56.537 56.537 54.214 2.323 RESID 43 (Q): CB 30.992 30.992 32.232 -1.240 RESID 43 (Q): H 7.034 7.034 7.564 -0.530 RESID 44 (K): N 122.693 122.693 118.760 3.933 RESID 44 (K): HA 4.464 4.464 4.714 -0.250 RESID 44 (K): C 178.040 178.040 174.529 3.511 RESID 44 (K): CA 55.552 55.552 54.801 0.751 RESID 44 (K): CB 34.325 34.325 35.011 -0.686 RESID 44 (K): H 8.806 8.806 8.116 0.690 RESID 45 (L): N 124.806 124.806 122.995 1.811 RESID 45 (L): HA 4.943 4.943 4.800 0.143 RESID 45 (L): C 176.506 176.506 177.809 -1.303 RESID 45 (L): CA 53.542 53.542 53.440 0.102 RESID 45 (L): CB 41.821 41.821 43.299 -1.478 RESID 45 (L): H 8.704 8.704 8.646 0.058 RESID 46 (L): N 124.709 124.709 124.732 -0.023 RESID 46 (L): HA 4.358 4.358 4.000 0.358 RESID 46 (L): C 175.289 175.289 176.848 -1.559 RESID 46 (L): CA 55.759 55.759 56.967 -1.208 RESID 46 (L): CB 42.526 42.526 41.965 0.561 RESID 46 (L): H 8.751 8.751 8.479 0.272 RESID 47 (G): N 109.276 109.276 112.214 -2.938 RESID 47 (G): C 179.057 179.057 172.733 6.324 RESID 47 (G): CA 45.560 45.560 45.068 0.492 RESID 47 (G): H 8.300 8.300 8.318 -0.018 RESID 48 (L): N 119.707 119.707 121.180 -1.473 RESID 48 (L): HA 4.590 4.590 4.703 -0.113 RESID 48 (L): C 177.598 177.598 175.041 2.557 RESID 48 (L): CA 53.945 53.945 53.507 0.438 RESID 48 (L): CB 41.414 41.414 46.407 -4.993 RESID 48 (L): H 7.581 7.581 8.358 -0.777 RESID 49 (K): N 124.527 124.527 119.434 5.093 RESID 49 (K): HA 4.852 4.852 4.822 0.030 RESID 49 (K): C 178.059 178.059 175.298 2.761 RESID 49 (K): CA 55.663 55.663 54.637 1.026 RESID 49 (K): CB 37.581 37.581 33.771 3.810 RESID 49 (K): H 8.606 8.606 8.170 0.436 RESID 50 (V): N 119.184 119.184 123.540 -4.356 RESID 50 (V): HA 4.113 4.113 4.337 -0.224 RESID 50 (V): CA 61.865 61.865 60.330 1.535 RESID 50 (V): CB 34.734 34.734 34.455 0.279 RESID 50 (V): H 8.799 8.799 8.444 0.355 RESID 51 (K): N 127.069 127.069 128.064 -0.995 RESID 51 (K): HA 3.824 3.824 3.934 -0.110 RESID 51 (K): C 176.418 176.418 176.262 0.156 RESID 51 (K): CA 57.407 57.407 57.122 0.285 RESID 51 (K): CB 30.655 30.655 30.103 0.552 RESID 51 (K): H 9.451 9.451 9.265 0.186 RESID 52 (G): N 102.671 102.671 102.656 0.015 RESID 52 (G): C 179.392 179.392 174.564 4.828 RESID 52 (G): CA 45.810 45.810 45.093 0.717 RESID 52 (G): H 8.512 8.512 8.461 0.051 RESID 53 (K): N 121.307 121.307 121.451 -0.144 RESID 53 (K): HA 4.829 4.829 4.702 0.127 RESID 53 (K): CA 53.616 53.616 53.134 0.482 RESID 53 (K): CB 33.940 33.940 33.437 0.503 RESID 53 (K): H 7.781 7.781 8.031 -0.250 RESID 54 (P): HA 4.376 4.376 4.383 -0.007 RESID 54 (P): C 175.954 175.954 176.008 -0.054 RESID 54 (P): CA 63.817 63.817 62.737 1.079 RESID 54 (P): CB 32.151 32.151 29.877 2.274 RESID 55 (A): N 125.654 125.654 123.048 2.606 RESID 55 (A): HA 4.138 4.138 3.934 0.204 RESID 55 (A): C 175.977 175.977 176.738 -0.761 RESID 55 (A): CA 52.664 52.664 52.593 0.071 RESID 55 (A): CB 20.044 20.044 18.212 1.831 RESID 55 (A): H 8.114 8.114 8.180 -0.066 RESID 56 (E): N 122.313 122.313 121.574 0.739 RESID 56 (E): HA 4.215 4.215 4.082 0.133 RESID 56 (E): C 176.924 176.924 177.767 -0.843 RESID 56 (E): CA 56.089 56.089 56.055 0.034 RESID 56 (E): CB 31.086 31.086 30.623 0.463 RESID 56 (E): H 8.179 8.179 8.370 -0.191 RESID 57 (N): N 115.140 115.140 121.396 -6.256 RESID 57 (N): HA 4.229 4.229 4.450 -0.221 RESID 57 (N): C 177.457 177.457 176.863 0.594 RESID 57 (N): CA 55.199 55.199 56.120 -0.921 RESID 57 (N): CB 39.227 39.227 38.244 0.983 RESID 57 (N): H 8.504 8.504 8.951 -0.447 RESID 58 (D): N 112.832 112.832 116.328 -3.496 RESID 58 (D): HA 4.488 4.488 4.527 -0.039 RESID 58 (D): C 177.255 177.255 176.557 0.698 RESID 58 (D): CA 53.608 53.608 55.225 -1.617 RESID 58 (D): CB 40.304 40.304 41.063 -0.759 RESID 58 (D): H 8.198 8.198 8.399 -0.201 RESID 59 (V): N 122.073 122.073 120.497 1.576 RESID 59 (V): HA 3.593 3.593 3.990 -0.397 RESID 59 (V): C 177.321 177.321 175.017 2.304 RESID 59 (V): CA 63.840 63.840 62.746 1.094 RESID 59 (V): CB 32.322 32.322 33.260 -0.938 RESID 59 (V): H 7.353 7.353 7.675 -0.322 RESID 60 (K): N 125.064 125.064 126.079 -1.015 RESID 60 (K): HA 4.447 4.447 4.164 0.283 RESID 60 (K): C 174.649 174.649 177.227 -2.578 RESID 60 (K): CA 56.185 56.185 56.782 -0.597 RESID 60 (K): CB 33.105 33.105 32.860 0.245 RESID 60 (K): H 8.339 8.339 8.152 0.187 RESID 61 (L): N 121.612 121.612 121.381 0.231 RESID 61 (L): HA 3.776 3.776 4.224 -0.448 RESID 61 (L): C 171.906 171.906 179.044 -7.138 RESID 61 (L): CA 57.987 57.987 57.055 0.932 RESID 61 (L): CB 40.832 40.832 40.932 -0.100 RESID 61 (L): H 9.423 9.423 8.548 0.875 RESID 62 (G): N 104.008 104.008 105.099 -1.091 RESID 62 (G): C 177.869 177.869 175.052 2.817 RESID 62 (G): CA 46.772 46.772 46.829 -0.057 RESID 62 (G): H 9.107 9.107 7.614 1.493 RESID 63 (A): N 122.025 122.025 123.244 -1.219 RESID 63 (A): HA 4.273 4.273 4.215 0.058 RESID 63 (A): C 174.499 174.499 178.311 -3.812 RESID 63 (A): CA 53.421 53.421 54.289 -0.868 RESID 63 (A): CB 18.816 18.816 18.804 0.012 RESID 63 (A): H 7.755 7.755 8.023 -0.268 RESID 64 (L): N 115.454 115.454 113.793 1.661 RESID 64 (L): HA 4.068 4.068 4.533 -0.465 RESID 64 (L): C 177.197 177.197 177.764 -0.567 RESID 64 (L): CA 55.567 55.567 55.425 0.142 RESID 64 (L): CB 42.136 42.136 42.297 -0.161 RESID 64 (L): H 7.214 7.214 7.504 -0.290 RESID 65 (K): N 114.830 114.830 118.929 -4.099 RESID 65 (K): HA 3.838 3.838 4.073 -0.235 RESID 65 (K): C 177.061 177.061 176.994 0.067 RESID 65 (K): CA 56.737 56.737 58.715 -1.978 RESID 65 (K): CB 29.307 29.307 32.975 -3.668 RESID 65 (K): H 7.642 7.642 8.026 -0.384 RESID 66 (L): N 119.305 119.305 111.074 8.231 RESID 66 (L): HA 4.163 4.163 4.559 -0.396 RESID 66 (L): C 175.393 175.393 175.793 -0.400 RESID 66 (L): CA 54.847 54.847 54.496 0.351 RESID 66 (L): CB 42.712 42.712 42.628 0.084 RESID 66 (L): H 8.516 8.516 7.434 1.082 RESID 67 (K): N 121.480 121.480 120.604 0.876 RESID 67 (K): HA 4.497 4.497 4.542 -0.045 RESID 67 (K): CA 54.152 54.152 55.987 -1.835 RESID 67 (K): CB 31.999 31.999 31.510 0.489 RESID 67 (K): H 7.955 7.955 8.398 -0.443 RESID 68 (P): HA 4.169 4.169 4.317 -0.148 RESID 68 (P): C 176.609 176.609 177.803 -1.194 RESID 68 (P): CA 64.389 64.389 65.468 -1.079 RESID 68 (P): CB 32.214 32.214 32.145 0.069 RESID 69 (N): N 115.414 115.414 115.348 0.066 RESID 69 (N): HA 3.962 3.962 4.392 -0.430 RESID 69 (N): C 178.824 178.824 175.221 3.603 RESID 69 (N): CA 55.021 55.021 55.044 -0.023 RESID 69 (N): CB 37.047 37.047 37.494 -0.447 RESID 69 (N): H 8.966 8.966 8.435 0.531 RESID 70 (T): N 115.426 115.426 115.322 0.104 RESID 70 (T): HA 3.949 3.949 4.400 -0.451 RESID 70 (T): C 180.592 180.592 174.522 6.070 RESID 70 (T): CA 65.247 65.247 62.922 2.325 RESID 70 (T): CB 70.132 70.132 70.353 -0.221 RESID 70 (T): H 7.712 7.712 7.623 0.089 RESID 71 (K): N 124.603 124.603 123.881 0.722 RESID 71 (K): HA 5.179 5.179 4.979 0.200 RESID 71 (K): C 177.157 177.157 175.991 1.166 RESID 71 (K): CA 55.340 55.340 54.793 0.547 RESID 71 (K): CB 33.729 33.729 34.244 -0.515 RESID 71 (K): H 8.284 8.284 8.301 -0.017 RESID 72 (I): N 123.505 123.505 119.800 3.705 RESID 72 (I): HA 4.511 4.511 4.564 -0.053 RESID 72 (I): C 178.360 178.360 174.625 3.735 RESID 72 (I): CA 59.636 59.636 59.568 0.068 RESID 72 (I): CB 40.827 40.827 40.982 -0.155 RESID 72 (I): H 9.142 9.142 8.933 0.209 RESID 73 (M): N 123.090 123.090 121.012 2.078 RESID 73 (M): HA 5.122 5.122 4.927 0.195 RESID 73 (M): C 179.095 179.095 175.281 3.814 RESID 73 (M): CA 54.949 54.949 54.735 0.214 RESID 73 (M): CB 35.143 35.143 35.689 -0.546 RESID 73 (M): H 8.556 8.556 8.599 -0.043 RESID 74 (M): N 124.481 124.481 121.818 2.663 RESID 74 (M): HA 5.288 5.288 4.696 0.592 RESID 74 (M): C 178.476 178.476 175.289 3.187 RESID 74 (M): CA 54.862 54.862 55.271 -0.409 RESID 74 (M): CB 36.294 36.294 34.441 1.853 RESID 74 (M): H 8.924 8.924 8.874 0.050 RESID 75 (M): N 123.963 123.963 124.697 -0.734 RESID 75 (M): HA 5.093 5.093 4.848 0.245 RESID 75 (M): C 177.842 177.842 174.841 3.001 RESID 75 (M): CA 54.265 54.265 54.403 -0.138 RESID 75 (M): CB 35.566 35.566 33.314 2.252 RESID 75 (M): H 9.112 9.112 8.143 0.969 RESID 76 (G): N 109.773 109.773 111.239 -1.466 RESID 76 (G): C 180.165 180.165 172.594 7.571 RESID 76 (G): CA 45.901 45.901 45.110 0.791 RESID 76 (G): H 8.711 8.711 8.444 0.267 RESID 77 (T): N 113.345 113.345 114.857 -1.512 RESID 77 (T): HA 4.787 4.787 4.660 0.127 RESID 77 (T): C 178.955 178.955 174.018 4.937 RESID 77 (T): CA 60.728 60.728 60.063 0.665 RESID 77 (T): CB 71.481 71.481 71.078 0.403 RESID 77 (T): H 8.280 8.280 8.126 0.154 RESID 78 (R): N 122.844 122.844 123.206 -0.362 RESID 78 (R): HA 4.148 4.148 4.273 -0.125 RESID 78 (R): C 177.011 177.011 175.974 1.037 RESID 78 (R): CA 56.881 56.881 55.748 1.133 RESID 78 (R): CB 31.607 31.607 30.692 0.915 RESID 78 (R): H 8.852 8.852 8.448 0.404 RESID 79 (E): N 122.181 122.181 122.685 -0.504 RESID 79 (E): HA 4.206 4.206 4.134 0.072 RESID 79 (E): C 176.784 176.784 175.908 0.876 RESID 79 (E): CA 57.007 57.007 56.727 0.280 RESID 79 (E): CB 30.764 30.764 29.967 0.797 RESID 79 (E): H 8.300 8.300 8.596 -0.296 RESID 80 (E): N 126.965 126.965 120.666 6.299 RESID 80 (E): HA 4.049 4.049 4.654 -0.605 RESID 80 (E): CA 58.328 58.328 56.134 2.194 RESID 80 (E): CB 31.287 31.287 29.467 1.820 RESID 80 (E): H 8.015 8.015 8.741 -0.726 N HA C CA CB H RESID 3 (L): -1.540 0.019 ----- 0.025 0.772 -0.283 RESID 4 (P): ----- -0.139 4.205 0.904 -0.817 ----- RESID 5 (I): 4.457 -0.424 3.587 0.677 1.428 0.527 RESID 6 (I): -2.234 0.473 3.456 -1.205 0.860 0.267 RESID 7 (V): -1.067 0.180 3.303 -0.352 0.285 0.207 RESID 8 (K): 1.743 -0.187 3.984 0.021 -0.354 0.329 RESID 9 (W): -1.845 0.049 0.747 1.150 -1.564 -0.272 RESID 10 (G): 1.172 ----- ----- 1.951 ----- 0.163 RESID 11 (G): 3.686 ----- 4.908 0.722 ----- 0.403 RESID 12 (Q): -1.430 0.197 4.111 -0.186 2.453 -0.044 RESID 13 (E): -1.442 -0.396 2.094 0.553 0.231 -0.070 RESID 14 (Y): -2.395 -0.267 3.002 0.538 -0.136 0.294 RESID 15 (S): -0.498 -0.619 4.853 0.898 -1.617 0.030 RESID 16 (V): 7.968 -0.294 ----- 1.830 -1.550 0.586 RESID 17 (T): 1.038 0.050 3.674 0.214 1.053 0.385 RESID 18 (T): -6.788 -0.135 4.963 -0.569 0.161 -1.238 RESID 19 (L): 5.823 -0.114 2.624 1.547 -2.005 1.211 RESID 20 (S): 4.568 -0.232 1.600 0.645 1.188 1.617 RESID 21 (E): -5.748 -0.178 0.182 -0.309 1.873 -0.557 RESID 22 (D): 1.604 0.112 -0.381 0.529 2.648 -0.466 RESID 23 (D): -0.236 0.253 2.292 -1.049 0.560 -0.863 RESID 24 (T): 1.096 0.732 2.147 -0.465 3.881 2.060 RESID 25 (V): -2.946 -0.325 -1.802 0.153 0.111 -0.695 RESID 26 (L): 1.321 -0.193 -3.371 0.786 0.345 0.447 RESID 27 (D): -1.688 -0.167 ----- 1.634 -0.084 -0.552 RESID 28 (L): 0.371 -0.077 -3.172 0.834 -1.070 -0.137 RESID 29 (K): -0.319 0.625 -6.492 -0.110 2.443 -0.275 RESID 30 (Q): 0.988 -0.097 -4.162 1.141 -0.257 1.214 RESID 31 (F): 0.851 -0.002 -3.548 0.891 -0.067 0.290 RESID 32 (L): 1.002 -0.353 -5.896 -0.271 0.297 0.370 RESID 33 (K): 5.740 -0.287 -4.938 1.426 0.426 -0.305 RESID 34 (T): 1.464 -0.261 2.282 0.489 -0.082 -0.126 RESID 35 (L): -1.641 -0.142 -2.570 1.058 1.850 -0.645 RESID 36 (T): -3.375 -0.478 2.146 -0.215 0.986 -0.428 RESID 37 (G): -1.290 ----- 6.093 -0.466 ----- -0.532 RESID 38 (V): -0.398 -0.478 2.555 1.436 -1.172 0.577 RESID 39 (L): 6.185 -0.859 ----- 3.518 0.177 0.275 RESID 40 (P): ----- -0.758 -2.511 2.376 0.382 ----- RESID 41 (E): -2.362 -0.068 -1.386 1.292 -0.398 1.160 RESID 42 (R): 1.085 -0.132 1.455 -1.378 -0.942 0.416 RESID 43 (Q): 2.784 -0.470 2.325 2.323 -1.240 -0.530 RESID 44 (K): 3.933 -0.250 3.511 0.751 -0.686 0.690 RESID 45 (L): 1.811 0.143 -1.303 0.102 -1.478 0.058 RESID 46 (L): -0.023 0.358 -1.559 -1.208 0.561 0.272 RESID 47 (G): -2.938 ----- 6.324 0.492 ----- -0.018 RESID 48 (L): -1.473 -0.113 2.557 0.438 -4.993 -0.777 RESID 49 (K): 5.093 0.030 2.761 1.026 3.810 0.436 RESID 50 (V): -4.356 -0.224 ----- 1.535 0.279 0.355 RESID 51 (K): -0.995 -0.110 0.156 0.285 0.552 0.186 RESID 52 (G): 0.015 ----- 4.828 0.717 ----- 0.051 RESID 53 (K): -0.144 0.127 ----- 0.482 0.503 -0.250 RESID 54 (P): ----- -0.007 -0.054 1.079 2.274 ----- RESID 55 (A): 2.606 0.204 -0.761 0.071 1.831 -0.066 RESID 56 (E): 0.739 0.133 -0.843 0.034 0.463 -0.191 RESID 57 (N): -6.256 -0.221 0.594 -0.921 0.983 -0.447 RESID 58 (D): -3.496 -0.039 0.698 -1.617 -0.759 -0.201 RESID 59 (V): 1.576 -0.397 2.304 1.094 -0.938 -0.322 RESID 60 (K): -1.015 0.283 -2.578 -0.597 0.245 0.187 RESID 61 (L): 0.231 -0.448 -7.138 0.932 -0.100 0.875 RESID 62 (G): -1.091 ----- 2.817 -0.057 ----- 1.493 RESID 63 (A): -1.219 0.058 -3.812 -0.868 0.012 -0.268 RESID 64 (L): 1.661 -0.465 -0.567 0.142 -0.161 -0.290 RESID 65 (K): -4.099 -0.235 0.067 -1.978 -3.668 -0.384 RESID 66 (L): 8.231 -0.396 -0.400 0.351 0.084 1.082 RESID 67 (K): 0.876 -0.045 ----- -1.835 0.489 -0.443 RESID 68 (P): ----- -0.148 -1.194 -1.079 0.069 ----- RESID 69 (N): 0.066 -0.430 3.603 -0.023 -0.447 0.531 RESID 70 (T): 0.104 -0.451 6.070 2.325 -0.221 0.089 RESID 71 (K): 0.722 0.200 1.166 0.547 -0.515 -0.017 RESID 72 (I): 3.705 -0.053 3.735 0.068 -0.155 0.209 RESID 73 (M): 2.078 0.195 3.814 0.214 -0.546 -0.043 RESID 74 (M): 2.663 0.592 3.187 -0.409 1.853 0.050 RESID 75 (M): -0.734 0.245 3.001 -0.138 2.252 0.969 RESID 76 (G): -1.466 ----- 7.571 0.791 ----- 0.267 RESID 77 (T): -1.512 0.127 4.937 0.665 0.403 0.154 RESID 78 (R): -0.362 -0.125 1.037 1.133 0.915 0.404 RESID 79 (E): -0.504 0.072 0.876 0.280 0.797 -0.296 RESID 80 (E): 6.299 -0.605 ----- 2.194 1.820 -0.726 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 75 Average Difference: -0.357 +/- 3.013 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 86 Average Difference: 0.064 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 3.387 ppm Count: 70 Average Difference: -1.113 +/- 3.222 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 79 Average Difference: -0.429 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 72 Average Difference: -0.225 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 75 Average Difference: -0.111 +/- 0.598 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 124.371 1.643 RESID 2 (A): HA 4.033 4.033 4.632 -0.599 RESID 2 (A): C 176.202 176.202 175.631 0.571 RESID 2 (A): CA 53.215 53.215 51.197 2.018 RESID 2 (A): CB 19.376 19.376 20.019 -0.643 RESID 2 (A): H 8.410 8.410 8.347 0.063 RESID 3 (L): N 123.255 123.255 122.894 0.361 RESID 3 (L): HA 4.646 4.646 4.746 -0.100 RESID 3 (L): CA 51.817 51.817 51.799 0.018 RESID 3 (L): CB 43.557 43.557 43.297 0.260 RESID 3 (L): H 8.271 8.271 8.244 0.027 RESID 4 (P): HA 4.606 4.606 4.745 -0.139 RESID 4 (P): C 179.796 179.796 175.640 4.156 RESID 4 (P): CA 63.240 63.240 62.210 1.030 RESID 4 (P): CB 32.070 32.070 32.826 -0.756 RESID 5 (I): N 122.161 122.161 118.501 3.660 RESID 5 (I): HA 4.359 4.359 4.705 -0.346 RESID 5 (I): C 179.202 179.202 175.456 3.746 RESID 5 (I): CA 60.833 60.833 59.852 0.981 RESID 5 (I): CB 43.943 43.943 42.286 1.657 RESID 5 (I): H 8.317 8.317 7.823 0.494 RESID 6 (I): N 125.649 125.649 127.814 -2.165 RESID 6 (I): HA 4.921 4.921 4.584 0.337 RESID 6 (I): C 178.393 178.393 174.572 3.821 RESID 6 (I): CA 59.865 59.865 60.957 -1.092 RESID 6 (I): CB 40.264 40.264 39.954 0.310 RESID 6 (I): H 8.408 8.408 8.212 0.196 RESID 7 (V): N 125.741 125.741 126.980 -1.239 RESID 7 (V): HA 4.930 4.930 4.897 0.033 RESID 7 (V): C 178.215 178.215 173.980 4.235 RESID 7 (V): CA 60.363 60.363 59.550 0.813 RESID 7 (V): CB 34.759 34.759 36.112 -1.353 RESID 7 (V): H 9.155 9.155 9.057 0.098 RESID 8 (K): N 128.098 128.098 128.747 -0.649 RESID 8 (K): HA 5.232 5.232 5.347 -0.115 RESID 8 (K): C 178.353 178.353 174.449 3.904 RESID 8 (K): CA 55.275 55.275 54.805 0.470 RESID 8 (K): CB 34.935 34.935 35.282 -0.347 RESID 8 (K): H 9.174 9.174 8.950 0.225 RESID 9 (W): N 125.952 125.952 127.940 -1.988 RESID 9 (W): HA 5.185 5.185 5.022 0.163 RESID 9 (W): C 176.432 176.432 175.824 0.608 RESID 9 (W): CA 57.734 57.734 56.562 1.172 RESID 9 (W): CB 31.561 31.561 32.930 -1.369 RESID 9 (W): H 8.844 8.844 8.494 0.350 RESID 10 (G): N 117.044 117.044 116.668 0.376 RESID 10 (G): CA 47.101 47.101 45.318 1.783 RESID 10 (G): H 8.683 8.683 8.771 -0.088 RESID 11 (G): N 109.364 109.364 105.883 3.481 RESID 11 (G): C 179.353 179.353 174.473 4.880 RESID 11 (G): CA 45.460 45.460 44.752 0.708 RESID 11 (G): H 8.600 8.600 8.235 0.365 RESID 12 (Q): N 119.388 119.388 120.299 -0.911 RESID 12 (Q): HA 4.483 4.483 4.313 0.170 RESID 12 (Q): C 179.098 179.098 175.089 4.009 RESID 12 (Q): CA 54.502 54.502 54.667 -0.165 RESID 12 (Q): CB 32.178 32.178 29.944 2.234 RESID 12 (Q): H 7.865 7.865 7.948 -0.083 RESID 13 (E): N 119.756 119.756 119.732 0.024 RESID 13 (E): HA 4.880 4.880 5.180 -0.300 RESID 13 (E): C 177.641 177.641 175.248 2.393 RESID 13 (E): CA 55.655 55.655 55.153 0.502 RESID 13 (E): CB 32.306 32.306 32.726 -0.420 RESID 13 (E): H 8.172 8.172 8.036 0.136 RESID 14 (Y): N 122.812 122.812 124.087 -1.275 RESID 14 (Y): HA 4.601 4.601 4.824 -0.223 RESID 14 (Y): C 177.990 177.990 174.805 3.185 RESID 14 (Y): CA 57.246 57.246 56.832 0.414 RESID 14 (Y): CB 40.544 40.544 41.269 -0.725 RESID 14 (Y): H 9.381 9.381 8.857 0.524 RESID 15 (S): N 118.339 118.339 118.725 -0.386 RESID 15 (S): HA 4.747 4.747 5.380 -0.633 RESID 15 (S): C 178.924 178.924 173.508 5.416 RESID 15 (S): CA 58.099 58.099 57.180 0.919 RESID 15 (S): CB 63.394 63.394 65.037 -1.643 RESID 15 (S): H 8.802 8.802 8.625 0.177 RESID 16 (V): N 128.611 128.611 121.226 7.385 RESID 16 (V): HA 4.205 4.205 4.389 -0.184 RESID 16 (V): CA 62.344 62.344 60.315 2.029 RESID 16 (V): CB 32.528 32.528 34.481 -1.953 RESID 16 (V): H 9.005 9.005 8.650 0.355 RESID 17 (T): N 116.170 116.170 114.131 2.039 RESID 17 (T): HA 4.533 4.533 4.513 0.020 RESID 17 (T): C 177.649 177.649 173.868 3.781 RESID 17 (T): CA 62.331 62.331 62.329 0.002 RESID 17 (T): CB 70.040 70.040 68.761 1.279 RESID 17 (T): H 8.746 8.746 8.299 0.447 RESID 18 (T): N 107.517 107.517 113.794 -6.277 RESID 18 (T): HA 4.173 4.173 4.262 -0.089 RESID 18 (T): C 178.498 178.498 173.600 4.898 RESID 18 (T): CA 61.772 61.772 62.340 -0.568 RESID 18 (T): CB 69.121 69.121 69.010 0.112 RESID 18 (T): H 6.812 6.812 8.047 -1.235 RESID 19 (L): N 123.019 123.019 117.297 5.722 RESID 19 (L): HA 4.583 4.583 4.773 -0.190 RESID 19 (L): C 177.299 177.299 174.601 2.698 RESID 19 (L): CA 54.180 54.180 52.503 1.677 RESID 19 (L): CB 42.711 42.711 44.850 -2.139 RESID 19 (L): H 8.388 8.388 7.319 1.069 RESID 20 (S): N 117.870 117.870 113.049 4.821 RESID 20 (S): HA 4.863 4.863 5.083 -0.220 RESID 20 (S): C 177.249 177.249 175.569 1.680 RESID 20 (S): CA 56.832 56.832 56.607 0.225 RESID 20 (S): CB 67.845 67.845 66.497 1.348 RESID 20 (S): H 9.714 9.714 8.166 1.548 RESID 21 (E): N 116.130 116.130 121.830 -5.700 RESID 21 (E): HA 3.740 3.740 3.916 -0.176 RESID 21 (E): C 176.555 176.555 176.542 0.013 RESID 21 (E): CA 59.134 59.134 59.459 -0.325 RESID 21 (E): CB 30.854 30.854 29.227 1.627 RESID 21 (E): H 8.491 8.491 8.934 -0.443 RESID 22 (D): N 115.741 115.741 116.083 -0.342 RESID 22 (D): HA 4.650 4.650 4.512 0.138 RESID 22 (D): C 176.555 176.555 176.311 0.244 RESID 22 (D): CA 55.156 55.156 54.923 0.233 RESID 22 (D): CB 42.579 42.579 40.591 1.988 RESID 22 (D): H 7.936 7.936 7.664 0.272 RESID 23 (D): N 119.945 119.945 120.548 -0.603 RESID 23 (D): HA 4.841 4.841 4.622 0.219 RESID 23 (D): C 178.264 178.264 176.218 2.046 RESID 23 (D): CA 55.223 55.223 55.812 -0.589 RESID 23 (D): CB 42.782 42.782 42.582 0.200 RESID 23 (D): H 7.313 7.313 8.085 -0.772 RESID 24 (T): N 107.918 107.918 106.728 1.190 RESID 24 (T): HA 5.328 5.328 4.403 0.925 RESID 24 (T): C 176.363 176.363 174.073 2.290 RESID 24 (T): CA 60.989 60.989 61.620 -0.631 RESID 24 (T): CB 74.287 74.287 70.704 3.583 RESID 24 (T): H 9.630 9.630 7.511 2.119 RESID 25 (V): N 120.192 120.192 123.148 -2.956 RESID 25 (V): HA 3.334 3.334 3.616 -0.282 RESID 25 (V): C 175.092 175.092 176.999 -1.907 RESID 25 (V): CA 67.626 67.626 67.459 0.167 RESID 25 (V): CB 32.149 32.149 32.022 0.127 RESID 25 (V): H 8.260 8.260 8.933 -0.673 RESID 26 (L): N 119.941 119.941 118.487 1.454 RESID 26 (L): HA 3.872 3.872 4.065 -0.193 RESID 26 (L): C 174.996 174.996 178.340 -3.344 RESID 26 (L): CA 58.592 58.592 57.805 0.787 RESID 26 (L): CB 41.716 41.716 41.360 0.356 RESID 26 (L): H 8.523 8.523 8.073 0.450 RESID 27 (D): N 118.322 118.322 120.024 -1.702 RESID 27 (D): HA 4.273 4.273 4.435 -0.162 RESID 27 (D): CA 58.663 58.663 57.075 1.587 RESID 27 (D): CB 40.931 40.931 41.019 -0.088 RESID 27 (D): H 7.581 7.581 8.123 -0.542 RESID 28 (L): N 122.021 122.021 121.677 0.344 RESID 28 (L): HA 4.083 4.083 4.161 -0.078 RESID 28 (L): C 175.514 175.514 178.648 -3.134 RESID 28 (L): CA 58.772 58.772 57.934 0.837 RESID 28 (L): CB 41.225 41.225 42.283 -1.058 RESID 28 (L): H 7.837 7.837 7.943 -0.106 RESID 29 (K): N 119.086 119.086 119.329 -0.243 RESID 29 (K): HA 4.520 4.520 3.897 0.623 RESID 29 (K): C 172.261 172.261 178.745 -6.484 RESID 29 (K): CA 59.787 59.787 59.893 -0.106 RESID 29 (K): CB 34.297 34.297 31.871 2.426 RESID 29 (K): H 8.467 8.467 8.709 -0.241 RESID 30 (Q): N 119.268 119.268 118.313 0.955 RESID 30 (Q): HA 3.932 3.932 4.026 -0.094 RESID 30 (Q): C 174.240 174.240 178.398 -4.158 RESID 30 (Q): CA 59.663 59.663 58.530 1.133 RESID 30 (Q): CB 27.806 27.806 28.033 -0.227 RESID 30 (Q): H 9.049 9.049 7.837 1.212 RESID 31 (F): N 121.690 121.690 120.758 0.932 RESID 31 (F): HA 4.218 4.218 4.206 0.012 RESID 31 (F): C 173.970 173.970 177.578 -3.608 RESID 31 (F): CA 61.967 61.967 61.196 0.771 RESID 31 (F): CB 39.374 39.374 39.395 -0.021 RESID 31 (F): H 8.039 8.039 7.755 0.284 RESID 32 (L): N 118.232 118.232 117.255 0.977 RESID 32 (L): HA 3.637 3.637 4.020 -0.383 RESID 32 (L): C 172.367 172.367 178.278 -5.911 RESID 32 (L): CA 57.708 57.708 57.947 -0.238 RESID 32 (L): CB 41.270 41.270 40.872 0.398 RESID 32 (L): H 8.776 8.776 8.236 0.540 RESID 33 (K): N 125.920 125.920 119.606 6.314 RESID 33 (K): HA 3.802 3.802 4.104 -0.302 RESID 33 (K): C 173.820 173.820 178.714 -4.894 RESID 33 (K): CA 60.116 60.116 58.532 1.584 RESID 33 (K): CB 31.701 31.701 31.233 0.468 RESID 33 (K): H 8.237 8.237 8.502 -0.265 RESID 34 (T): N 114.544 114.544 113.776 0.768 RESID 34 (T): HA 3.773 3.773 4.085 -0.312 RESID 34 (T): C 177.649 177.649 175.386 2.263 RESID 34 (T): CA 65.749 65.749 64.430 1.319 RESID 34 (T): CB 68.620 68.620 68.488 0.132 RESID 34 (T): H 7.281 7.281 7.472 -0.191 RESID 35 (L): N 117.590 117.590 118.282 -0.692 RESID 35 (L): HA 4.018 4.018 4.257 -0.239 RESID 35 (L): C 175.105 175.105 177.244 -2.139 RESID 35 (L): CA 57.015 57.015 55.760 1.255 RESID 35 (L): CB 44.003 44.003 42.416 1.587 RESID 35 (L): H 6.752 6.752 7.337 -0.585 RESID 36 (T): N 104.865 104.865 107.304 -2.439 RESID 36 (T): HA 3.967 3.967 4.430 -0.463 RESID 36 (T): C 178.094 178.094 176.232 1.862 RESID 36 (T): CA 62.756 62.756 61.876 0.880 RESID 36 (T): CB 72.343 72.343 71.015 1.328 RESID 36 (T): H 7.675 7.675 7.805 -0.130 RESID 37 (G): N 109.795 109.795 110.891 -1.096 RESID 37 (G): C 179.368 179.368 173.845 5.523 RESID 37 (G): CA 45.559 45.559 45.726 -0.167 RESID 37 (G): H 7.971 7.971 8.442 -0.471 RESID 38 (V): N 122.557 122.557 122.076 0.481 RESID 38 (V): HA 3.638 3.638 4.358 -0.720 RESID 38 (V): C 177.289 177.289 174.039 3.250 RESID 38 (V): CA 62.437 62.437 60.340 2.097 RESID 38 (V): CB 31.390 31.390 33.068 -1.678 RESID 38 (V): H 7.533 7.533 7.338 0.195 RESID 39 (L): N 127.828 127.828 123.210 4.618 RESID 39 (L): HA 3.994 3.994 4.895 -0.901 RESID 39 (L): CA 54.437 54.437 50.968 3.469 RESID 39 (L): CB 40.557 40.557 40.128 0.429 RESID 39 (L): H 8.634 8.634 8.354 0.280 RESID 40 (P): HA 3.839 3.839 4.567 -0.728 RESID 40 (P): C 174.857 174.857 177.360 -2.503 RESID 40 (P): CA 66.989 66.989 64.674 2.315 RESID 40 (P): CB 32.322 32.322 31.927 0.395 RESID 41 (E): N 114.752 114.752 117.168 -2.416 RESID 41 (E): HA 4.071 4.071 4.131 -0.060 RESID 41 (E): C 176.350 176.350 177.742 -1.392 RESID 41 (E): CA 58.938 58.938 57.801 1.137 RESID 41 (E): CB 28.824 28.824 29.176 -0.352 RESID 41 (E): H 9.746 9.746 8.607 1.139 RESID 42 (R): N 118.145 118.145 116.801 1.344 RESID 42 (R): HA 4.315 4.315 4.435 -0.120 RESID 42 (R): C 177.731 177.731 176.398 1.333 RESID 42 (R): CA 55.448 55.448 56.694 -1.246 RESID 42 (R): CB 31.105 31.105 31.951 -0.846 RESID 42 (R): H 7.938 7.938 7.522 0.416 RESID 43 (Q): N 118.250 118.250 116.017 2.233 RESID 43 (Q): HA 4.251 4.251 4.406 -0.155 RESID 43 (Q): C 176.186 176.186 173.846 2.340 RESID 43 (Q): CA 56.537 56.537 54.640 1.897 RESID 43 (Q): CB 30.992 30.992 31.755 -0.763 RESID 43 (Q): H 7.034 7.034 7.582 -0.548 RESID 44 (K): N 122.693 122.693 118.698 3.995 RESID 44 (K): HA 4.464 4.464 4.711 -0.247 RESID 44 (K): C 178.040 178.040 174.477 3.563 RESID 44 (K): CA 55.552 55.552 54.344 1.208 RESID 44 (K): CB 34.325 34.325 34.776 -0.451 RESID 44 (K): H 8.806 8.806 8.062 0.744 RESID 45 (L): N 124.806 124.806 122.702 2.104 RESID 45 (L): HA 4.943 4.943 4.717 0.226 RESID 45 (L): C 176.506 176.506 178.006 -1.500 RESID 45 (L): CA 53.542 53.542 53.671 -0.129 RESID 45 (L): CB 41.821 41.821 42.175 -0.353 RESID 45 (L): H 8.704 8.704 8.726 -0.022 RESID 46 (L): N 124.709 124.709 125.528 -0.819 RESID 46 (L): HA 4.358 4.358 4.070 0.288 RESID 46 (L): C 175.289 175.289 176.565 -1.276 RESID 46 (L): CA 55.759 55.759 56.449 -0.690 RESID 46 (L): CB 42.526 42.526 41.733 0.793 RESID 46 (L): H 8.751 8.751 8.657 0.094 RESID 47 (G): N 109.276 109.276 113.924 -4.648 RESID 47 (G): C 179.057 179.057 172.513 6.544 RESID 47 (G): CA 45.560 45.560 45.308 0.252 RESID 47 (G): H 8.300 8.300 8.088 0.212 RESID 48 (L): N 119.707 119.707 120.369 -0.662 RESID 48 (L): HA 4.590 4.590 4.800 -0.210 RESID 48 (L): C 177.598 177.598 175.086 2.512 RESID 48 (L): CA 53.945 53.945 53.417 0.528 RESID 48 (L): CB 41.414 41.414 46.320 -4.906 RESID 48 (L): H 7.581 7.581 8.164 -0.583 RESID 49 (K): N 124.527 124.527 120.223 4.304 RESID 49 (K): HA 4.852 4.852 4.831 0.021 RESID 49 (K): C 178.059 178.059 175.429 2.630 RESID 49 (K): CA 55.663 55.663 54.738 0.925 RESID 49 (K): CB 37.581 37.581 33.387 4.194 RESID 49 (K): H 8.606 8.606 8.135 0.471 RESID 50 (V): N 119.184 119.184 124.246 -5.062 RESID 50 (V): HA 4.113 4.113 4.321 -0.208 RESID 50 (V): CA 61.865 61.865 60.627 1.238 RESID 50 (V): CB 34.734 34.734 34.207 0.527 RESID 50 (V): H 8.799 8.799 8.480 0.319 RESID 51 (K): N 127.069 127.069 128.189 -1.120 RESID 51 (K): HA 3.824 3.824 3.979 -0.155 RESID 51 (K): C 176.418 176.418 176.366 0.052 RESID 51 (K): CA 57.407 57.407 56.989 0.418 RESID 51 (K): CB 30.655 30.655 29.674 0.981 RESID 51 (K): H 9.451 9.451 9.287 0.164 RESID 52 (G): N 102.671 102.671 102.693 -0.022 RESID 52 (G): C 179.392 179.392 174.457 4.935 RESID 52 (G): CA 45.810 45.810 45.078 0.732 RESID 52 (G): H 8.512 8.512 8.438 0.074 RESID 53 (K): N 121.307 121.307 121.479 -0.172 RESID 53 (K): HA 4.829 4.829 4.707 0.122 RESID 53 (K): CA 53.616 53.616 53.095 0.521 RESID 53 (K): CB 33.940 33.940 33.399 0.541 RESID 53 (K): H 7.781 7.781 7.883 -0.102 RESID 54 (P): HA 4.376 4.376 4.383 -0.007 RESID 54 (P): C 175.954 175.954 176.062 -0.108 RESID 54 (P): CA 63.817 63.817 62.748 1.069 RESID 54 (P): CB 32.151 32.151 29.873 2.277 RESID 55 (A): N 125.654 125.654 122.750 2.904 RESID 55 (A): HA 4.138 4.138 3.915 0.223 RESID 55 (A): C 175.977 175.977 176.829 -0.852 RESID 55 (A): CA 52.664 52.664 52.542 0.122 RESID 55 (A): CB 20.044 20.044 18.087 1.957 RESID 55 (A): H 8.114 8.114 8.186 -0.072 RESID 56 (E): N 122.313 122.313 120.802 1.511 RESID 56 (E): HA 4.215 4.215 4.045 0.170 RESID 56 (E): C 176.924 176.924 177.764 -0.840 RESID 56 (E): CA 56.089 56.089 56.497 -0.408 RESID 56 (E): CB 31.086 31.086 30.526 0.560 RESID 56 (E): H 8.179 8.179 8.349 -0.170 RESID 57 (N): N 115.140 115.140 120.565 -5.425 RESID 57 (N): HA 4.229 4.229 4.428 -0.199 RESID 57 (N): C 177.457 177.457 176.877 0.580 RESID 57 (N): CA 55.199 55.199 56.056 -0.857 RESID 57 (N): CB 39.227 39.227 38.200 1.027 RESID 57 (N): H 8.504 8.504 8.901 -0.397 RESID 58 (D): N 112.832 112.832 116.659 -3.827 RESID 58 (D): HA 4.488 4.488 4.528 -0.040 RESID 58 (D): C 177.255 177.255 175.779 1.476 RESID 58 (D): CA 53.608 53.608 54.504 -0.895 RESID 58 (D): CB 40.304 40.304 40.836 -0.532 RESID 58 (D): H 8.198 8.198 8.442 -0.244 RESID 59 (V): N 122.073 122.073 120.465 1.608 RESID 59 (V): HA 3.593 3.593 3.907 -0.314 RESID 59 (V): C 177.321 177.321 175.667 1.654 RESID 59 (V): CA 63.840 63.840 63.169 0.671 RESID 59 (V): CB 32.322 32.322 32.538 -0.216 RESID 59 (V): H 7.353 7.353 7.626 -0.273 RESID 60 (K): N 125.064 125.064 126.089 -1.025 RESID 60 (K): HA 4.447 4.447 4.119 0.328 RESID 60 (K): C 174.649 174.649 177.087 -2.438 RESID 60 (K): CA 56.185 56.185 56.831 -0.646 RESID 60 (K): CB 33.105 33.105 32.631 0.474 RESID 60 (K): H 8.339 8.339 8.422 -0.083 RESID 61 (L): N 121.612 121.612 121.137 0.475 RESID 61 (L): HA 3.776 3.776 4.235 -0.459 RESID 61 (L): C 171.906 171.906 179.121 -7.215 RESID 61 (L): CA 57.987 57.987 56.985 1.002 RESID 61 (L): CB 40.832 40.832 40.970 -0.138 RESID 61 (L): H 9.423 9.423 8.507 0.916 RESID 62 (G): N 104.008 104.008 105.097 -1.089 RESID 62 (G): C 177.869 177.869 175.058 2.811 RESID 62 (G): CA 46.772 46.772 46.821 -0.049 RESID 62 (G): H 9.107 9.107 7.613 1.494 RESID 63 (A): N 122.025 122.025 123.418 -1.393 RESID 63 (A): HA 4.273 4.273 4.113 0.160 RESID 63 (A): C 174.499 174.499 178.172 -3.673 RESID 63 (A): CA 53.421 53.421 54.256 -0.835 RESID 63 (A): CB 18.816 18.816 18.848 -0.032 RESID 63 (A): H 7.755 7.755 8.072 -0.317 RESID 64 (L): N 115.454 115.454 113.875 1.579 RESID 64 (L): HA 4.068 4.068 4.533 -0.465 RESID 64 (L): C 177.197 177.197 177.748 -0.551 RESID 64 (L): CA 55.567 55.567 55.315 0.253 RESID 64 (L): CB 42.136 42.136 42.363 -0.227 RESID 64 (L): H 7.214 7.214 7.510 -0.296 RESID 65 (K): N 114.830 114.830 118.721 -3.891 RESID 65 (K): HA 3.838 3.838 4.057 -0.219 RESID 65 (K): C 177.061 177.061 176.944 0.117 RESID 65 (K): CA 56.737 56.737 58.593 -1.856 RESID 65 (K): CB 29.307 29.307 33.021 -3.714 RESID 65 (K): H 7.642 7.642 7.992 -0.350 RESID 66 (L): N 119.305 119.305 111.312 7.993 RESID 66 (L): HA 4.163 4.163 4.547 -0.384 RESID 66 (L): C 175.393 175.393 175.737 -0.344 RESID 66 (L): CA 54.847 54.847 54.542 0.305 RESID 66 (L): CB 42.712 42.712 42.545 0.167 RESID 66 (L): H 8.516 8.516 7.504 1.012 RESID 67 (K): N 121.480 121.480 120.547 0.933 RESID 67 (K): HA 4.497 4.497 4.591 -0.094 RESID 67 (K): CA 54.152 54.152 55.969 -1.817 RESID 67 (K): CB 31.999 31.999 31.588 0.411 RESID 67 (K): H 7.955 7.955 8.390 -0.435 RESID 68 (P): HA 4.169 4.169 4.293 -0.124 RESID 68 (P): C 176.609 176.609 177.642 -1.033 RESID 68 (P): CA 64.389 64.389 65.437 -1.048 RESID 68 (P): CB 32.214 32.214 32.074 0.140 RESID 69 (N): N 115.414 115.414 115.704 -0.290 RESID 69 (N): HA 3.962 3.962 4.439 -0.477 RESID 69 (N): C 178.824 178.824 175.340 3.484 RESID 69 (N): CA 55.021 55.021 54.919 0.102 RESID 69 (N): CB 37.047 37.047 37.467 -0.420 RESID 69 (N): H 8.966 8.966 8.555 0.411 RESID 70 (T): N 115.426 115.426 115.481 -0.055 RESID 70 (T): HA 3.949 3.949 4.340 -0.391 RESID 70 (T): C 180.592 180.592 174.178 6.414 RESID 70 (T): CA 65.247 65.247 62.800 2.447 RESID 70 (T): CB 70.132 70.132 69.821 0.311 RESID 70 (T): H 7.712 7.712 7.543 0.169 RESID 71 (K): N 124.603 124.603 123.410 1.193 RESID 71 (K): HA 5.179 5.179 4.847 0.332 RESID 71 (K): C 177.157 177.157 175.613 1.544 RESID 71 (K): CA 55.340 55.340 54.981 0.359 RESID 71 (K): CB 33.729 33.729 34.097 -0.368 RESID 71 (K): H 8.284 8.284 8.221 0.063 RESID 72 (I): N 123.505 123.505 119.529 3.976 RESID 72 (I): HA 4.511 4.511 4.524 -0.013 RESID 72 (I): C 178.360 178.360 174.848 3.512 RESID 72 (I): CA 59.636 59.636 59.460 0.176 RESID 72 (I): CB 40.827 40.827 40.918 -0.091 RESID 72 (I): H 9.142 9.142 8.865 0.277 RESID 73 (M): N 123.090 123.090 121.275 1.815 RESID 73 (M): HA 5.122 5.122 4.960 0.162 RESID 73 (M): C 179.095 179.095 175.415 3.680 RESID 73 (M): CA 54.949 54.949 55.067 -0.118 RESID 73 (M): CB 35.143 35.143 35.475 -0.332 RESID 73 (M): H 8.556 8.556 8.839 -0.283 RESID 74 (M): N 124.481 124.481 122.320 2.161 RESID 74 (M): HA 5.288 5.288 4.675 0.613 RESID 74 (M): C 178.476 178.476 175.186 3.290 RESID 74 (M): CA 54.862 54.862 55.192 -0.330 RESID 74 (M): CB 36.294 36.294 34.011 2.283 RESID 74 (M): H 8.924 8.924 8.973 -0.049 RESID 75 (M): N 123.963 123.963 124.900 -0.937 RESID 75 (M): HA 5.093 5.093 4.803 0.290 RESID 75 (M): C 177.842 177.842 174.824 3.018 RESID 75 (M): CA 54.265 54.265 54.441 -0.175 RESID 75 (M): CB 35.566 35.566 33.097 2.469 RESID 75 (M): H 9.112 9.112 8.051 1.061 RESID 76 (G): N 109.773 109.773 111.855 -2.082 RESID 76 (G): C 180.165 180.165 172.483 7.682 RESID 76 (G): CA 45.901 45.901 45.107 0.794 RESID 76 (G): H 8.711 8.711 8.385 0.326 RESID 77 (T): N 113.345 113.345 114.632 -1.287 RESID 77 (T): HA 4.787 4.787 4.806 -0.019 RESID 77 (T): C 178.955 178.955 173.384 5.571 RESID 77 (T): CA 60.728 60.728 60.576 0.152 RESID 77 (T): CB 71.481 71.481 71.355 0.126 RESID 77 (T): H 8.280 8.280 8.131 0.149 RESID 78 (R): N 122.844 122.844 124.081 -1.237 RESID 78 (R): HA 4.148 4.148 4.609 -0.461 RESID 78 (R): C 177.011 177.011 175.161 1.850 RESID 78 (R): CA 56.881 56.881 54.611 2.270 RESID 78 (R): CB 31.607 31.607 31.467 0.140 RESID 78 (R): H 8.852 8.852 8.520 0.332 RESID 79 (E): N 122.181 122.181 123.070 -0.889 RESID 79 (E): HA 4.206 4.206 4.607 -0.401 RESID 79 (E): C 176.784 176.784 175.434 1.350 RESID 79 (E): CA 57.007 57.007 55.097 1.910 RESID 79 (E): CB 30.764 30.764 31.938 -1.174 RESID 79 (E): H 8.300 8.300 8.402 -0.102 RESID 80 (E): N 126.965 126.965 121.966 4.999 RESID 80 (E): HA 4.049 4.049 4.220 -0.171 RESID 80 (E): CA 58.328 58.328 56.939 1.389 RESID 80 (E): CB 31.287 31.287 30.015 1.272 RESID 80 (E): H 8.015 8.015 8.594 -0.579 N HA C CA CB H RESID 3 (L): 0.361 -0.100 ----- 0.018 0.260 0.027 RESID 4 (P): ----- -0.139 4.156 1.030 -0.756 ----- RESID 5 (I): 3.660 -0.346 3.746 0.981 1.657 0.494 RESID 6 (I): -2.165 0.337 3.821 -1.092 0.310 0.196 RESID 7 (V): -1.239 0.033 4.235 0.813 -1.353 0.098 RESID 8 (K): -0.649 -0.115 3.904 0.470 -0.347 0.225 RESID 9 (W): -1.988 0.163 0.608 1.172 -1.369 0.350 RESID 10 (G): 0.376 ----- ----- 1.783 ----- -0.088 RESID 11 (G): 3.481 ----- 4.880 0.708 ----- 0.365 RESID 12 (Q): -0.911 0.170 4.009 -0.165 2.234 -0.083 RESID 13 (E): 0.024 -0.300 2.393 0.502 -0.420 0.136 RESID 14 (Y): -1.275 -0.223 3.185 0.414 -0.725 0.524 RESID 15 (S): -0.386 -0.633 5.416 0.919 -1.643 0.177 RESID 16 (V): 7.385 -0.184 ----- 2.029 -1.953 0.355 RESID 17 (T): 2.039 0.020 3.781 0.002 1.279 0.447 RESID 18 (T): -6.277 -0.089 4.898 -0.568 0.112 -1.235 RESID 19 (L): 5.722 -0.190 2.698 1.677 -2.139 1.069 RESID 20 (S): 4.821 -0.220 1.680 0.225 1.348 1.548 RESID 21 (E): -5.700 -0.176 0.013 -0.325 1.627 -0.443 RESID 22 (D): -0.342 0.138 0.244 0.233 1.988 0.272 RESID 23 (D): -0.603 0.219 2.046 -0.589 0.200 -0.772 RESID 24 (T): 1.190 0.925 2.290 -0.631 3.583 2.119 RESID 25 (V): -2.956 -0.282 -1.907 0.167 0.127 -0.673 RESID 26 (L): 1.454 -0.193 -3.344 0.787 0.356 0.450 RESID 27 (D): -1.702 -0.162 ----- 1.587 -0.088 -0.542 RESID 28 (L): 0.344 -0.078 -3.134 0.837 -1.058 -0.106 RESID 29 (K): -0.243 0.623 -6.484 -0.106 2.426 -0.241 RESID 30 (Q): 0.955 -0.094 -4.158 1.133 -0.227 1.212 RESID 31 (F): 0.932 0.012 -3.608 0.771 -0.021 0.284 RESID 32 (L): 0.977 -0.383 -5.911 -0.238 0.398 0.540 RESID 33 (K): 6.314 -0.302 -4.894 1.584 0.468 -0.265 RESID 34 (T): 0.768 -0.312 2.263 1.319 0.132 -0.191 RESID 35 (L): -0.692 -0.239 -2.139 1.255 1.587 -0.585 RESID 36 (T): -2.439 -0.463 1.862 0.880 1.328 -0.130 RESID 37 (G): -1.096 ----- 5.523 -0.167 ----- -0.471 RESID 38 (V): 0.481 -0.720 3.250 2.097 -1.678 0.195 RESID 39 (L): 4.618 -0.901 ----- 3.469 0.429 0.280 RESID 40 (P): ----- -0.728 -2.503 2.315 0.395 ----- RESID 41 (E): -2.416 -0.060 -1.392 1.137 -0.352 1.139 RESID 42 (R): 1.344 -0.120 1.333 -1.246 -0.846 0.416 RESID 43 (Q): 2.233 -0.155 2.340 1.897 -0.763 -0.548 RESID 44 (K): 3.995 -0.247 3.563 1.208 -0.451 0.744 RESID 45 (L): 2.104 0.226 -1.500 -0.129 -0.353 -0.022 RESID 46 (L): -0.819 0.288 -1.276 -0.690 0.793 0.094 RESID 47 (G): -4.648 ----- 6.544 0.252 ----- 0.212 RESID 48 (L): -0.662 -0.210 2.512 0.528 -4.906 -0.583 RESID 49 (K): 4.304 0.021 2.630 0.925 4.194 0.471 RESID 50 (V): -5.062 -0.208 ----- 1.238 0.527 0.319 RESID 51 (K): -1.120 -0.155 0.052 0.418 0.981 0.164 RESID 52 (G): -0.022 ----- 4.935 0.732 ----- 0.074 RESID 53 (K): -0.172 0.122 ----- 0.521 0.541 -0.102 RESID 54 (P): ----- -0.007 -0.108 1.069 2.277 ----- RESID 55 (A): 2.904 0.223 -0.852 0.122 1.957 -0.072 RESID 56 (E): 1.511 0.170 -0.840 -0.408 0.560 -0.170 RESID 57 (N): -5.425 -0.199 0.580 -0.857 1.027 -0.397 RESID 58 (D): -3.827 -0.040 1.476 -0.895 -0.532 -0.244 RESID 59 (V): 1.608 -0.314 1.654 0.671 -0.216 -0.273 RESID 60 (K): -1.025 0.328 -2.438 -0.646 0.474 -0.083 RESID 61 (L): 0.475 -0.459 -7.215 1.002 -0.138 0.916 RESID 62 (G): -1.089 ----- 2.811 -0.049 ----- 1.494 RESID 63 (A): -1.393 0.160 -3.673 -0.835 -0.032 -0.317 RESID 64 (L): 1.579 -0.465 -0.551 0.253 -0.227 -0.296 RESID 65 (K): -3.891 -0.219 0.117 -1.856 -3.714 -0.350 RESID 66 (L): 7.993 -0.384 -0.344 0.305 0.167 1.012 RESID 67 (K): 0.933 -0.094 ----- -1.817 0.411 -0.435 RESID 68 (P): ----- -0.124 -1.033 -1.048 0.140 ----- RESID 69 (N): -0.290 -0.477 3.484 0.102 -0.420 0.411 RESID 70 (T): -0.055 -0.391 6.414 2.447 0.311 0.169 RESID 71 (K): 1.193 0.332 1.544 0.359 -0.368 0.063 RESID 72 (I): 3.976 -0.013 3.512 0.176 -0.091 0.277 RESID 73 (M): 1.815 0.162 3.680 -0.118 -0.332 -0.283 RESID 74 (M): 2.161 0.613 3.290 -0.330 2.283 -0.049 RESID 75 (M): -0.937 0.290 3.018 -0.175 2.469 1.061 RESID 76 (G): -2.082 ----- 7.682 0.794 ----- 0.326 RESID 77 (T): -1.287 -0.019 5.571 0.152 0.126 0.149 RESID 78 (R): -1.237 -0.461 1.850 2.270 0.140 0.332 RESID 79 (E): -0.889 -0.401 1.350 1.910 -1.174 -0.102 RESID 80 (E): 4.999 -0.171 ----- 1.389 1.272 -0.579 DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 75 Average Difference: -0.315 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 86 Average Difference: 0.065 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 3.443 ppm Count: 70 Average Difference: -1.202 +/- 3.249 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 79 Average Difference: -0.507 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 1.433 ppm Count: 72 Average Difference: -0.188 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 75 Average Difference: -0.141 +/- 0.569 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 125.030 0.984 RESID 2 (A): HA 4.033 4.033 4.637 -0.604 RESID 2 (A): C 176.202 176.202 176.184 0.018 RESID 2 (A): CA 53.215 53.215 51.371 1.844 RESID 2 (A): CB 19.376 19.376 19.750 -0.374 RESID 2 (A): H 8.410 8.410 8.475 -0.065 RESID 3 (L): N 123.255 123.255 125.320 -2.065 RESID 3 (L): HA 4.646 4.646 4.667 -0.021 RESID 3 (L): CA 51.817 51.817 52.424 -0.607 RESID 3 (L): CB 43.557 43.557 42.930 0.627 RESID 3 (L): H 8.271 8.271 8.469 -0.198 RESID 4 (P): HA 4.606 4.606 4.761 -0.155 RESID 4 (P): C 179.796 179.796 175.628 4.168 RESID 4 (P): CA 63.240 63.240 62.340 0.900 RESID 4 (P): CB 32.070 32.070 32.912 -0.842 RESID 5 (I): N 122.161 122.161 117.716 4.445 RESID 5 (I): HA 4.359 4.359 4.783 -0.424 RESID 5 (I): C 179.202 179.202 175.617 3.585 RESID 5 (I): CA 60.833 60.833 60.136 0.697 RESID 5 (I): CB 43.943 43.943 42.479 1.464 RESID 5 (I): H 8.317 8.317 7.708 0.609 RESID 6 (I): N 125.649 125.649 127.911 -2.262 RESID 6 (I): HA 4.921 4.921 4.483 0.438 RESID 6 (I): C 178.393 178.393 174.965 3.428 RESID 6 (I): CA 59.865 59.865 61.076 -1.211 RESID 6 (I): CB 40.264 40.264 39.574 0.690 RESID 6 (I): H 8.408 8.408 8.135 0.273 RESID 7 (V): N 125.741 125.741 126.861 -1.120 RESID 7 (V): HA 4.930 4.930 4.786 0.144 RESID 7 (V): C 178.215 178.215 174.704 3.511 RESID 7 (V): CA 60.363 60.363 60.934 -0.571 RESID 7 (V): CB 34.759 34.759 35.115 -0.356 RESID 7 (V): H 9.155 9.155 8.908 0.247 RESID 8 (K): N 128.098 128.098 125.960 2.138 RESID 8 (K): HA 5.232 5.232 5.441 -0.209 RESID 8 (K): C 178.353 178.353 174.287 4.066 RESID 8 (K): CA 55.275 55.275 55.205 0.070 RESID 8 (K): CB 34.935 34.935 35.507 -0.572 RESID 8 (K): H 9.174 9.174 8.947 0.227 RESID 9 (W): N 125.952 125.952 128.415 -2.463 RESID 9 (W): HA 5.185 5.185 5.096 0.089 RESID 9 (W): C 176.432 176.432 175.884 0.548 RESID 9 (W): CA 57.734 57.734 56.160 1.574 RESID 9 (W): CB 31.561 31.561 32.935 -1.374 RESID 9 (W): H 8.844 8.844 9.215 -0.371 RESID 10 (G): N 117.044 117.044 115.524 1.520 RESID 10 (G): CA 47.101 47.101 45.546 1.555 RESID 10 (G): H 8.683 8.683 9.062 -0.379 RESID 11 (G): N 109.364 109.364 105.588 3.776 RESID 11 (G): C 179.353 179.353 174.940 4.413 RESID 11 (G): CA 45.460 45.460 45.020 0.440 RESID 11 (G): H 8.600 8.600 8.357 0.243 RESID 12 (Q): N 119.388 119.388 120.711 -1.323 RESID 12 (Q): HA 4.483 4.483 4.276 0.207 RESID 12 (Q): C 179.098 179.098 174.869 4.229 RESID 12 (Q): CA 54.502 54.502 54.852 -0.350 RESID 12 (Q): CB 32.178 32.178 29.826 2.352 RESID 12 (Q): H 7.865 7.865 7.910 -0.045 RESID 13 (E): N 119.756 119.756 121.885 -2.129 RESID 13 (E): HA 4.880 4.880 5.274 -0.394 RESID 13 (E): C 177.641 177.641 175.498 2.143 RESID 13 (E): CA 55.655 55.655 54.764 0.890 RESID 13 (E): CB 32.306 32.306 32.087 0.219 RESID 13 (E): H 8.172 8.172 8.282 -0.110 RESID 14 (Y): N 122.812 122.812 125.289 -2.477 RESID 14 (Y): HA 4.601 4.601 4.818 -0.217 RESID 14 (Y): C 177.990 177.990 174.792 3.198 RESID 14 (Y): CA 57.246 57.246 56.751 0.495 RESID 14 (Y): CB 40.544 40.544 40.826 -0.282 RESID 14 (Y): H 9.381 9.381 9.052 0.329 RESID 15 (S): N 118.339 118.339 118.435 -0.096 RESID 15 (S): HA 4.747 4.747 5.321 -0.574 RESID 15 (S): C 178.924 178.924 173.785 5.139 RESID 15 (S): CA 58.099 58.099 57.041 1.058 RESID 15 (S): CB 63.394 63.394 65.066 -1.672 RESID 15 (S): H 8.802 8.802 8.607 0.195 RESID 16 (V): N 128.611 128.611 121.418 7.193 RESID 16 (V): HA 4.205 4.205 4.455 -0.250 RESID 16 (V): CA 62.344 62.344 60.586 1.758 RESID 16 (V): CB 32.528 32.528 33.709 -1.181 RESID 16 (V): H 9.005 9.005 8.521 0.484 RESID 17 (T): N 116.170 116.170 115.877 0.293 RESID 17 (T): HA 4.533 4.533 4.509 0.024 RESID 17 (T): C 177.649 177.649 173.782 3.867 RESID 17 (T): CA 62.331 62.331 62.280 0.051 RESID 17 (T): CB 70.040 70.040 68.786 1.254 RESID 17 (T): H 8.746 8.746 8.313 0.433 RESID 18 (T): N 107.517 107.517 114.337 -6.820 RESID 18 (T): HA 4.173 4.173 4.295 -0.122 RESID 18 (T): C 178.498 178.498 173.382 5.116 RESID 18 (T): CA 61.772 61.772 62.256 -0.484 RESID 18 (T): CB 69.121 69.121 68.922 0.199 RESID 18 (T): H 6.812 6.812 8.087 -1.275 RESID 19 (L): N 123.019 123.019 116.705 6.314 RESID 19 (L): HA 4.583 4.583 4.772 -0.190 RESID 19 (L): C 177.299 177.299 174.384 2.915 RESID 19 (L): CA 54.180 54.180 52.855 1.325 RESID 19 (L): CB 42.711 42.711 44.964 -2.253 RESID 19 (L): H 8.388 8.388 7.190 1.198 RESID 20 (S): N 117.870 117.870 113.471 4.399 RESID 20 (S): HA 4.863 4.863 5.100 -0.237 RESID 20 (S): C 177.249 177.249 175.909 1.340 RESID 20 (S): CA 56.832 56.832 56.174 0.658 RESID 20 (S): CB 67.845 67.845 66.065 1.780 RESID 20 (S): H 9.714 9.714 8.466 1.248 RESID 21 (E): N 116.130 116.130 120.645 -4.515 RESID 21 (E): HA 3.740 3.740 3.986 -0.246 RESID 21 (E): C 176.555 176.555 177.182 -0.627 RESID 21 (E): CA 59.134 59.134 59.307 -0.173 RESID 21 (E): CB 30.854 30.854 29.356 1.498 RESID 21 (E): H 8.491 8.491 8.924 -0.433 RESID 22 (D): N 115.741 115.741 117.628 -1.887 RESID 22 (D): HA 4.650 4.650 4.550 0.100 RESID 22 (D): C 176.555 176.555 176.512 0.043 RESID 22 (D): CA 55.156 55.156 54.203 0.953 RESID 22 (D): CB 42.579 42.579 40.630 1.948 RESID 22 (D): H 7.936 7.936 8.346 -0.410 RESID 23 (D): N 119.945 119.945 120.118 -0.173 RESID 23 (D): HA 4.841 4.841 4.561 0.280 RESID 23 (D): C 178.264 178.264 175.687 2.577 RESID 23 (D): CA 55.223 55.223 56.719 -1.496 RESID 23 (D): CB 42.782 42.782 42.190 0.592 RESID 23 (D): H 7.313 7.313 7.668 -0.355 RESID 24 (T): N 107.918 107.918 105.284 2.634 RESID 24 (T): HA 5.328 5.328 4.413 0.915 RESID 24 (T): C 176.363 176.363 173.830 2.533 RESID 24 (T): CA 60.989 60.989 61.621 -0.632 RESID 24 (T): CB 74.287 74.287 71.190 3.097 RESID 24 (T): H 9.630 9.630 7.461 2.169 RESID 25 (V): N 120.192 120.192 123.392 -3.200 RESID 25 (V): HA 3.334 3.334 3.706 -0.372 RESID 25 (V): C 175.092 175.092 177.083 -1.991 RESID 25 (V): CA 67.626 67.626 66.717 0.909 RESID 25 (V): CB 32.149 32.149 31.822 0.327 RESID 25 (V): H 8.260 8.260 9.018 -0.758 RESID 26 (L): N 119.941 119.941 119.801 0.140 RESID 26 (L): HA 3.872 3.872 4.019 -0.147 RESID 26 (L): C 174.996 174.996 178.605 -3.609 RESID 26 (L): CA 58.592 58.592 58.443 0.149 RESID 26 (L): CB 41.716 41.716 41.415 0.301 RESID 26 (L): H 8.523 8.523 8.312 0.211 RESID 27 (D): N 118.322 118.322 119.939 -1.617 RESID 27 (D): HA 4.273 4.273 4.449 -0.176 RESID 27 (D): CA 58.663 58.663 56.880 1.783 RESID 27 (D): CB 40.931 40.931 40.997 -0.066 RESID 27 (D): H 7.581 7.581 8.122 -0.541 RESID 28 (L): N 122.021 122.021 121.432 0.589 RESID 28 (L): HA 4.083 4.083 4.191 -0.108 RESID 28 (L): C 175.514 175.514 178.568 -3.054 RESID 28 (L): CA 58.772 58.772 57.796 0.976 RESID 28 (L): CB 41.225 41.225 42.297 -1.072 RESID 28 (L): H 7.837 7.837 8.036 -0.199 RESID 29 (K): N 119.086 119.086 119.286 -0.200 RESID 29 (K): HA 4.520 4.520 3.898 0.622 RESID 29 (K): C 172.261 172.261 178.778 -6.517 RESID 29 (K): CA 59.787 59.787 59.832 -0.045 RESID 29 (K): CB 34.297 34.297 31.816 2.481 RESID 29 (K): H 8.467 8.467 8.738 -0.271 RESID 30 (Q): N 119.268 119.268 118.310 0.958 RESID 30 (Q): HA 3.932 3.932 4.031 -0.099 RESID 30 (Q): C 174.240 174.240 178.398 -4.158 RESID 30 (Q): CA 59.663 59.663 58.515 1.148 RESID 30 (Q): CB 27.806 27.806 28.046 -0.240 RESID 30 (Q): H 9.049 9.049 7.830 1.219 RESID 31 (F): N 121.690 121.690 120.829 0.861 RESID 31 (F): HA 4.218 4.218 4.216 0.002 RESID 31 (F): C 173.970 173.970 177.547 -3.577 RESID 31 (F): CA 61.967 61.967 61.123 0.844 RESID 31 (F): CB 39.374 39.374 39.433 -0.059 RESID 31 (F): H 8.039 8.039 7.768 0.271 RESID 32 (L): N 118.232 118.232 117.156 1.076 RESID 32 (L): HA 3.637 3.637 4.014 -0.377 RESID 32 (L): C 172.367 172.367 178.251 -5.884 RESID 32 (L): CA 57.708 57.708 57.955 -0.247 RESID 32 (L): CB 41.270 41.270 40.993 0.277 RESID 32 (L): H 8.776 8.776 8.354 0.422 RESID 33 (K): N 125.920 125.920 120.144 5.776 RESID 33 (K): HA 3.802 3.802 4.089 -0.287 RESID 33 (K): C 173.820 173.820 178.705 -4.885 RESID 33 (K): CA 60.116 60.116 58.708 1.408 RESID 33 (K): CB 31.701 31.701 31.235 0.466 RESID 33 (K): H 8.237 8.237 8.512 -0.275 RESID 34 (T): N 114.544 114.544 113.365 1.179 RESID 34 (T): HA 3.773 3.773 4.069 -0.296 RESID 34 (T): C 177.649 177.649 175.585 2.064 RESID 34 (T): CA 65.749 65.749 64.679 1.070 RESID 34 (T): CB 68.620 68.620 68.649 -0.029 RESID 34 (T): H 7.281 7.281 7.443 -0.162 RESID 35 (L): N 117.590 117.590 118.677 -1.087 RESID 35 (L): HA 4.018 4.018 4.184 -0.166 RESID 35 (L): C 175.105 175.105 177.402 -2.297 RESID 35 (L): CA 57.015 57.015 55.912 1.103 RESID 35 (L): CB 44.003 44.003 42.441 1.562 RESID 35 (L): H 6.752 6.752 7.434 -0.682 RESID 36 (T): N 104.865 104.865 107.512 -2.647 RESID 36 (T): HA 3.967 3.967 4.398 -0.431 RESID 36 (T): C 178.094 178.094 175.794 2.300 RESID 36 (T): CA 62.756 62.756 62.747 0.009 RESID 36 (T): CB 72.343 72.343 70.526 1.817 RESID 36 (T): H 7.675 7.675 8.013 -0.338 RESID 37 (G): N 109.795 109.795 110.199 -0.404 RESID 37 (G): C 179.368 179.368 174.051 5.317 RESID 37 (G): CA 45.559 45.559 45.709 -0.150 RESID 37 (G): H 7.971 7.971 8.387 -0.416 RESID 38 (V): N 122.557 122.557 123.278 -0.721 RESID 38 (V): HA 3.638 3.638 4.110 -0.472 RESID 38 (V): C 177.289 177.289 174.856 2.433 RESID 38 (V): CA 62.437 62.437 61.174 1.263 RESID 38 (V): CB 31.390 31.390 32.580 -1.190 RESID 38 (V): H 7.533 7.533 7.063 0.470 RESID 39 (L): N 127.828 127.828 121.078 6.750 RESID 39 (L): HA 3.994 3.994 4.857 -0.863 RESID 39 (L): CA 54.437 54.437 50.860 3.577 RESID 39 (L): CB 40.557 40.557 40.428 0.129 RESID 39 (L): H 8.634 8.634 8.317 0.317 RESID 40 (P): HA 3.839 3.839 4.445 -0.606 RESID 40 (P): C 174.857 174.857 177.514 -2.657 RESID 40 (P): CA 66.989 66.989 64.949 2.040 RESID 40 (P): CB 32.322 32.322 31.773 0.549 RESID 41 (E): N 114.752 114.752 116.360 -1.608 RESID 41 (E): HA 4.071 4.071 4.119 -0.048 RESID 41 (E): C 176.350 176.350 177.184 -0.834 RESID 41 (E): CA 58.938 58.938 58.125 0.813 RESID 41 (E): CB 28.824 28.824 28.844 -0.020 RESID 41 (E): H 9.746 9.746 8.404 1.342 RESID 42 (R): N 118.145 118.145 116.830 1.315 RESID 42 (R): HA 4.315 4.315 4.425 -0.110 RESID 42 (R): C 177.731 177.731 176.752 0.979 RESID 42 (R): CA 55.448 55.448 56.198 -0.750 RESID 42 (R): CB 31.105 31.105 31.883 -0.778 RESID 42 (R): H 7.938 7.938 7.467 0.471 RESID 43 (Q): N 118.250 118.250 115.853 2.397 RESID 43 (Q): HA 4.251 4.251 4.633 -0.382 RESID 43 (Q): C 176.186 176.186 173.888 2.298 RESID 43 (Q): CA 56.537 56.537 54.249 2.288 RESID 43 (Q): CB 30.992 30.992 32.129 -1.137 RESID 43 (Q): H 7.034 7.034 7.632 -0.598 RESID 44 (K): N 122.693 122.693 118.966 3.727 RESID 44 (K): HA 4.464 4.464 4.686 -0.222 RESID 44 (K): C 178.040 178.040 174.441 3.599 RESID 44 (K): CA 55.552 55.552 54.913 0.639 RESID 44 (K): CB 34.325 34.325 35.082 -0.757 RESID 44 (K): H 8.806 8.806 8.124 0.682 RESID 45 (L): N 124.806 124.806 122.582 2.224 RESID 45 (L): HA 4.943 4.943 4.871 0.072 RESID 45 (L): C 176.506 176.506 177.933 -1.427 RESID 45 (L): CA 53.542 53.542 54.033 -0.491 RESID 45 (L): CB 41.821 41.821 42.965 -1.144 RESID 45 (L): H 8.704 8.704 8.542 0.162 RESID 46 (L): N 124.709 124.709 124.671 0.038 RESID 46 (L): HA 4.358 4.358 4.010 0.348 RESID 46 (L): C 175.289 175.289 177.545 -2.256 RESID 46 (L): CA 55.759 55.759 57.576 -1.817 RESID 46 (L): CB 42.526 42.526 41.861 0.665 RESID 46 (L): H 8.751 8.751 8.514 0.237 RESID 47 (G): N 109.276 109.276 111.846 -2.570 RESID 47 (G): C 179.057 179.057 172.740 6.317 RESID 47 (G): CA 45.560 45.560 45.446 0.114 RESID 47 (G): H 8.300 8.300 8.326 -0.026 RESID 48 (L): N 119.707 119.707 119.909 -0.202 RESID 48 (L): HA 4.590 4.590 4.566 0.024 RESID 48 (L): C 177.598 177.598 174.669 2.929 RESID 48 (L): CA 53.945 53.945 54.335 -0.390 RESID 48 (L): CB 41.414 41.414 45.819 -4.405 RESID 48 (L): H 7.581 7.581 8.113 -0.532 RESID 49 (K): N 124.527 124.527 121.371 3.156 RESID 49 (K): HA 4.852 4.852 4.780 0.072 RESID 49 (K): C 178.059 178.059 175.282 2.777 RESID 49 (K): CA 55.663 55.663 54.845 0.818 RESID 49 (K): CB 37.581 37.581 33.455 4.126 RESID 49 (K): H 8.606 8.606 8.195 0.411 RESID 50 (V): N 119.184 119.184 123.336 -4.152 RESID 50 (V): HA 4.113 4.113 4.333 -0.220 RESID 50 (V): CA 61.865 61.865 60.344 1.521 RESID 50 (V): CB 34.734 34.734 34.485 0.249 RESID 50 (V): H 8.799 8.799 8.478 0.321 RESID 51 (K): N 127.069 127.069 127.779 -0.710 RESID 51 (K): HA 3.824 3.824 3.946 -0.122 RESID 51 (K): C 176.418 176.418 176.229 0.189 RESID 51 (K): CA 57.407 57.407 57.167 0.240 RESID 51 (K): CB 30.655 30.655 30.222 0.433 RESID 51 (K): H 9.451 9.451 9.267 0.184 RESID 52 (G): N 102.671 102.671 102.647 0.024 RESID 52 (G): C 179.392 179.392 174.514 4.878 RESID 52 (G): CA 45.810 45.810 45.038 0.772 RESID 52 (G): H 8.512 8.512 8.454 0.058 RESID 53 (K): N 121.307 121.307 121.433 -0.126 RESID 53 (K): HA 4.829 4.829 4.720 0.109 RESID 53 (K): CA 53.616 53.616 53.070 0.546 RESID 53 (K): CB 33.940 33.940 33.509 0.431 RESID 53 (K): H 7.781 7.781 7.890 -0.109 RESID 54 (P): HA 4.376 4.376 4.383 -0.007 RESID 54 (P): C 175.954 175.954 176.052 -0.098 RESID 54 (P): CA 63.817 63.817 62.719 1.098 RESID 54 (P): CB 32.151 32.151 29.863 2.288 RESID 55 (A): N 125.654 125.654 122.853 2.801 RESID 55 (A): HA 4.138 4.138 3.908 0.230 RESID 55 (A): C 175.977 175.977 176.967 -0.990 RESID 55 (A): CA 52.664 52.664 52.596 0.068 RESID 55 (A): CB 20.044 20.044 18.219 1.825 RESID 55 (A): H 8.114 8.114 8.189 -0.075 RESID 56 (E): N 122.313 122.313 121.267 1.046 RESID 56 (E): HA 4.215 4.215 4.061 0.154 RESID 56 (E): C 176.924 176.924 177.637 -0.713 RESID 56 (E): CA 56.089 56.089 57.101 -1.012 RESID 56 (E): CB 31.086 31.086 30.547 0.538 RESID 56 (E): H 8.179 8.179 8.418 -0.239 RESID 57 (N): N 115.140 115.140 118.934 -3.794 RESID 57 (N): HA 4.229 4.229 4.460 -0.231 RESID 57 (N): C 177.457 177.457 176.183 1.274 RESID 57 (N): CA 55.199 55.199 56.203 -1.004 RESID 57 (N): CB 39.227 39.227 38.443 0.784 RESID 57 (N): H 8.504 8.504 8.767 -0.263 RESID 58 (D): N 112.832 112.832 117.166 -4.334 RESID 58 (D): HA 4.488 4.488 4.555 -0.067 RESID 58 (D): C 177.255 177.255 175.866 1.389 RESID 58 (D): CA 53.608 53.608 54.723 -1.115 RESID 58 (D): CB 40.304 40.304 40.432 -0.128 RESID 58 (D): H 8.198 8.198 8.619 -0.421 RESID 59 (V): N 122.073 122.073 120.932 1.141 RESID 59 (V): HA 3.593 3.593 3.931 -0.338 RESID 59 (V): C 177.321 177.321 175.977 1.344 RESID 59 (V): CA 63.840 63.840 63.140 0.700 RESID 59 (V): CB 32.322 32.322 32.042 0.279 RESID 59 (V): H 7.353 7.353 7.154 0.199 RESID 60 (K): N 125.064 125.064 126.434 -1.370 RESID 60 (K): HA 4.447 4.447 4.116 0.331 RESID 60 (K): C 174.649 174.649 177.261 -2.612 RESID 60 (K): CA 56.185 56.185 56.970 -0.785 RESID 60 (K): CB 33.105 33.105 32.650 0.455 RESID 60 (K): H 8.339 8.339 8.555 -0.216 RESID 61 (L): N 121.612 121.612 121.059 0.553 RESID 61 (L): HA 3.776 3.776 4.254 -0.478 RESID 61 (L): C 171.906 171.906 179.119 -7.213 RESID 61 (L): CA 57.987 57.987 56.975 1.012 RESID 61 (L): CB 40.832 40.832 40.986 -0.154 RESID 61 (L): H 9.423 9.423 8.500 0.923 RESID 62 (G): N 104.008 104.008 105.163 -1.155 RESID 62 (G): C 177.869 177.869 175.075 2.794 RESID 62 (G): CA 46.772 46.772 46.817 -0.045 RESID 62 (G): H 9.107 9.107 7.654 1.453 RESID 63 (A): N 122.025 122.025 123.444 -1.419 RESID 63 (A): HA 4.273 4.273 4.112 0.161 RESID 63 (A): C 174.499 174.499 178.193 -3.694 RESID 63 (A): CA 53.421 53.421 54.205 -0.784 RESID 63 (A): CB 18.816 18.816 18.926 -0.110 RESID 63 (A): H 7.755 7.755 8.074 -0.319 RESID 64 (L): N 115.454 115.454 113.743 1.711 RESID 64 (L): HA 4.068 4.068 4.533 -0.465 RESID 64 (L): C 177.197 177.197 177.747 -0.550 RESID 64 (L): CA 55.567 55.567 55.383 0.184 RESID 64 (L): CB 42.136 42.136 42.280 -0.144 RESID 64 (L): H 7.214 7.214 7.499 -0.285 RESID 65 (K): N 114.830 114.830 118.821 -3.991 RESID 65 (K): HA 3.838 3.838 4.078 -0.240 RESID 65 (K): C 177.061 177.061 177.024 0.037 RESID 65 (K): CA 56.737 56.737 58.656 -1.919 RESID 65 (K): CB 29.307 29.307 32.962 -3.655 RESID 65 (K): H 7.642 7.642 8.000 -0.358 RESID 66 (L): N 119.305 119.305 111.261 8.044 RESID 66 (L): HA 4.163 4.163 4.558 -0.395 RESID 66 (L): C 175.393 175.393 175.780 -0.387 RESID 66 (L): CA 54.847 54.847 54.444 0.403 RESID 66 (L): CB 42.712 42.712 42.779 -0.067 RESID 66 (L): H 8.516 8.516 7.422 1.094 RESID 67 (K): N 121.480 121.480 120.336 1.144 RESID 67 (K): HA 4.497 4.497 4.515 -0.018 RESID 67 (K): CA 54.152 54.152 56.227 -2.075 RESID 67 (K): CB 31.999 31.999 31.796 0.203 RESID 67 (K): H 7.955 7.955 8.371 -0.416 RESID 68 (P): HA 4.169 4.169 4.374 -0.205 RESID 68 (P): C 176.609 176.609 177.969 -1.360 RESID 68 (P): CA 64.389 64.389 65.615 -1.226 RESID 68 (P): CB 32.214 32.214 32.042 0.172 RESID 69 (N): N 115.414 115.414 116.694 -1.280 RESID 69 (N): HA 3.962 3.962 4.523 -0.561 RESID 69 (N): C 178.824 178.824 175.834 2.990 RESID 69 (N): CA 55.021 55.021 55.006 0.015 RESID 69 (N): CB 37.047 37.047 37.814 -0.767 RESID 69 (N): H 8.966 8.966 8.597 0.369 RESID 70 (T): N 115.426 115.426 114.472 0.954 RESID 70 (T): HA 3.949 3.949 4.383 -0.434 RESID 70 (T): C 180.592 180.592 173.781 6.811 RESID 70 (T): CA 65.247 65.247 62.582 2.665 RESID 70 (T): CB 70.132 70.132 69.797 0.335 RESID 70 (T): H 7.712 7.712 7.568 0.144 RESID 71 (K): N 124.603 124.603 124.066 0.537 RESID 71 (K): HA 5.179 5.179 4.980 0.199 RESID 71 (K): C 177.157 177.157 175.918 1.239 RESID 71 (K): CA 55.340 55.340 54.746 0.594 RESID 71 (K): CB 33.729 33.729 34.255 -0.526 RESID 71 (K): H 8.284 8.284 8.259 0.025 RESID 72 (I): N 123.505 123.505 119.537 3.968 RESID 72 (I): HA 4.511 4.511 4.574 -0.063 RESID 72 (I): C 178.360 178.360 174.682 3.678 RESID 72 (I): CA 59.636 59.636 59.546 0.090 RESID 72 (I): CB 40.827 40.827 41.045 -0.218 RESID 72 (I): H 9.142 9.142 8.948 0.194 RESID 73 (M): N 123.090 123.090 121.278 1.812 RESID 73 (M): HA 5.122 5.122 4.943 0.179 RESID 73 (M): C 179.095 179.095 175.310 3.785 RESID 73 (M): CA 54.949 54.949 54.847 0.102 RESID 73 (M): CB 35.143 35.143 35.450 -0.307 RESID 73 (M): H 8.556 8.556 8.652 -0.096 RESID 74 (M): N 124.481 124.481 122.088 2.393 RESID 74 (M): HA 5.288 5.288 4.701 0.587 RESID 74 (M): C 178.476 178.476 175.319 3.157 RESID 74 (M): CA 54.862 54.862 55.211 -0.349 RESID 74 (M): CB 36.294 36.294 34.679 1.615 RESID 74 (M): H 8.924 8.924 9.019 -0.095 RESID 75 (M): N 123.963 123.963 124.515 -0.552 RESID 75 (M): HA 5.093 5.093 4.849 0.244 RESID 75 (M): C 177.842 177.842 174.863 2.979 RESID 75 (M): CA 54.265 54.265 54.223 0.042 RESID 75 (M): CB 35.566 35.566 33.051 2.515 RESID 75 (M): H 9.112 9.112 8.124 0.988 RESID 76 (G): N 109.773 109.773 111.142 -1.369 RESID 76 (G): C 180.165 180.165 172.545 7.620 RESID 76 (G): CA 45.901 45.901 45.499 0.402 RESID 76 (G): H 8.711 8.711 8.319 0.392 RESID 77 (T): N 113.345 113.345 113.689 -0.344 RESID 77 (T): HA 4.787 4.787 4.778 0.009 RESID 77 (T): C 178.955 178.955 174.055 4.900 RESID 77 (T): CA 60.728 60.728 60.449 0.279 RESID 77 (T): CB 71.481 71.481 70.737 0.744 RESID 77 (T): H 8.280 8.280 8.080 0.200 RESID 78 (R): N 122.844 122.844 121.595 1.249 RESID 78 (R): HA 4.148 4.148 4.207 -0.059 RESID 78 (R): C 177.011 177.011 175.974 1.037 RESID 78 (R): CA 56.881 56.881 56.836 0.045 RESID 78 (R): CB 31.607 31.607 30.597 1.010 RESID 78 (R): H 8.852 8.852 8.730 0.122 RESID 79 (E): N 122.181 122.181 120.668 1.513 RESID 79 (E): HA 4.206 4.206 4.540 -0.334 RESID 79 (E): C 176.784 176.784 174.830 1.954 RESID 79 (E): CA 57.007 57.007 55.458 1.549 RESID 79 (E): CB 30.764 30.764 32.394 -1.630 RESID 79 (E): H 8.300 8.300 8.522 -0.222 RESID 80 (E): N 126.965 126.965 119.729 7.236 RESID 80 (E): HA 4.049 4.049 4.693 -0.644 RESID 80 (E): CA 58.328 58.328 55.780 2.548 RESID 80 (E): CB 31.287 31.287 30.919 0.368 RESID 80 (E): H 8.015 8.015 8.364 -0.349 N HA C CA CB H RESID 3 (L): -2.065 -0.021 ----- -0.607 0.627 -0.198 RESID 4 (P): ----- -0.155 4.168 0.900 -0.842 ----- RESID 5 (I): 4.445 -0.424 3.585 0.697 1.464 0.609 RESID 6 (I): -2.262 0.438 3.428 -1.211 0.690 0.273 RESID 7 (V): -1.120 0.144 3.511 -0.571 -0.356 0.247 RESID 8 (K): 2.138 -0.209 4.066 0.070 -0.572 0.227 RESID 9 (W): -2.463 0.089 0.548 1.574 -1.374 -0.371 RESID 10 (G): 1.520 ----- ----- 1.555 ----- -0.379 RESID 11 (G): 3.776 ----- 4.413 0.440 ----- 0.243 RESID 12 (Q): -1.323 0.207 4.229 -0.350 2.352 -0.045 RESID 13 (E): -2.129 -0.394 2.143 0.890 0.219 -0.110 RESID 14 (Y): -2.477 -0.217 3.198 0.495 -0.282 0.329 RESID 15 (S): -0.096 -0.574 5.139 1.058 -1.672 0.195 RESID 16 (V): 7.193 -0.250 ----- 1.758 -1.181 0.484 RESID 17 (T): 0.293 0.024 3.867 0.051 1.254 0.433 RESID 18 (T): -6.820 -0.122 5.116 -0.484 0.199 -1.275 RESID 19 (L): 6.314 -0.190 2.915 1.325 -2.253 1.198 RESID 20 (S): 4.399 -0.237 1.340 0.658 1.780 1.248 RESID 21 (E): -4.515 -0.246 -0.627 -0.173 1.498 -0.433 RESID 22 (D): -1.887 0.100 0.043 0.953 1.948 -0.410 RESID 23 (D): -0.173 0.280 2.577 -1.496 0.592 -0.355 RESID 24 (T): 2.634 0.915 2.533 -0.632 3.097 2.169 RESID 25 (V): -3.200 -0.372 -1.991 0.909 0.327 -0.758 RESID 26 (L): 0.140 -0.147 -3.609 0.149 0.301 0.211 RESID 27 (D): -1.617 -0.176 ----- 1.783 -0.066 -0.541 RESID 28 (L): 0.589 -0.108 -3.054 0.976 -1.072 -0.199 RESID 29 (K): -0.200 0.622 -6.517 -0.045 2.481 -0.271 RESID 30 (Q): 0.958 -0.099 -4.158 1.148 -0.240 1.219 RESID 31 (F): 0.861 0.002 -3.577 0.844 -0.059 0.271 RESID 32 (L): 1.076 -0.377 -5.884 -0.247 0.277 0.422 RESID 33 (K): 5.776 -0.287 -4.885 1.408 0.466 -0.275 RESID 34 (T): 1.179 -0.296 2.064 1.070 -0.029 -0.162 RESID 35 (L): -1.087 -0.166 -2.297 1.103 1.562 -0.682 RESID 36 (T): -2.647 -0.431 2.300 0.009 1.817 -0.338 RESID 37 (G): -0.404 ----- 5.317 -0.150 ----- -0.416 RESID 38 (V): -0.721 -0.472 2.433 1.263 -1.190 0.470 RESID 39 (L): 6.750 -0.863 ----- 3.577 0.129 0.317 RESID 40 (P): ----- -0.606 -2.657 2.040 0.549 ----- RESID 41 (E): -1.608 -0.048 -0.834 0.813 -0.020 1.342 RESID 42 (R): 1.315 -0.110 0.979 -0.750 -0.778 0.471 RESID 43 (Q): 2.397 -0.382 2.298 2.288 -1.137 -0.598 RESID 44 (K): 3.727 -0.222 3.599 0.639 -0.757 0.682 RESID 45 (L): 2.224 0.072 -1.427 -0.491 -1.144 0.162 RESID 46 (L): 0.038 0.348 -2.256 -1.817 0.665 0.237 RESID 47 (G): -2.570 ----- 6.317 0.114 ----- -0.026 RESID 48 (L): -0.202 0.024 2.929 -0.390 -4.405 -0.532 RESID 49 (K): 3.156 0.072 2.777 0.818 4.126 0.411 RESID 50 (V): -4.152 -0.220 ----- 1.521 0.249 0.321 RESID 51 (K): -0.710 -0.122 0.189 0.240 0.433 0.184 RESID 52 (G): 0.024 ----- 4.878 0.772 ----- 0.058 RESID 53 (K): -0.126 0.109 ----- 0.546 0.431 -0.109 RESID 54 (P): ----- -0.007 -0.098 1.098 2.288 ----- RESID 55 (A): 2.801 0.230 -0.990 0.068 1.825 -0.075 RESID 56 (E): 1.046 0.154 -0.713 -1.012 0.538 -0.239 RESID 57 (N): -3.794 -0.231 1.274 -1.004 0.784 -0.263 RESID 58 (D): -4.334 -0.067 1.389 -1.115 -0.128 -0.421 RESID 59 (V): 1.141 -0.338 1.344 0.700 0.279 0.199 RESID 60 (K): -1.370 0.331 -2.612 -0.785 0.455 -0.216 RESID 61 (L): 0.553 -0.478 -7.213 1.012 -0.154 0.923 RESID 62 (G): -1.155 ----- 2.794 -0.045 ----- 1.453 RESID 63 (A): -1.419 0.161 -3.694 -0.784 -0.110 -0.319 RESID 64 (L): 1.711 -0.465 -0.550 0.184 -0.144 -0.285 RESID 65 (K): -3.991 -0.240 0.037 -1.919 -3.655 -0.358 RESID 66 (L): 8.044 -0.395 -0.387 0.403 -0.067 1.094 RESID 67 (K): 1.144 -0.018 ----- -2.075 0.203 -0.416 RESID 68 (P): ----- -0.205 -1.360 -1.226 0.172 ----- RESID 69 (N): -1.280 -0.561 2.990 0.015 -0.767 0.369 RESID 70 (T): 0.954 -0.434 6.811 2.665 0.335 0.144 RESID 71 (K): 0.537 0.199 1.239 0.594 -0.526 0.025 RESID 72 (I): 3.968 -0.063 3.678 0.090 -0.218 0.194 RESID 73 (M): 1.812 0.179 3.785 0.102 -0.307 -0.096 RESID 74 (M): 2.393 0.587 3.157 -0.349 1.615 -0.095 RESID 75 (M): -0.552 0.244 2.979 0.042 2.515 0.988 RESID 76 (G): -1.369 ----- 7.620 0.402 ----- 0.392 RESID 77 (T): -0.344 0.009 4.900 0.279 0.744 0.200 RESID 78 (R): 1.249 -0.059 1.037 0.045 1.010 0.122 RESID 79 (E): 1.513 -0.334 1.954 1.549 -1.630 -0.222 RESID 80 (E): 7.236 -0.644 ----- 2.548 0.368 -0.349 DATA CS_STAT_INFO N RMS: 2.939 ppm Count: 75 Average Difference: -0.451 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 86 Average Difference: 0.056 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 3.412 ppm Count: 70 Average Difference: -1.122 +/- 3.246 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 79 Average Difference: -0.384 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.374 ppm Count: 72 Average Difference: -0.210 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 75 Average Difference: -0.115 +/- 0.574 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.910 2.104 RESID 2 (A): HA 4.033 4.033 4.496 -0.463 RESID 2 (A): C 176.202 176.202 176.258 -0.056 RESID 2 (A): CA 53.215 53.215 51.274 1.941 RESID 2 (A): CB 19.376 19.376 19.878 -0.502 RESID 2 (A): H 8.410 8.410 8.331 0.079 RESID 3 (L): N 123.255 123.255 123.369 -0.114 RESID 3 (L): HA 4.646 4.646 4.784 -0.138 RESID 3 (L): CA 51.817 51.817 52.011 -0.194 RESID 3 (L): CB 43.557 43.557 43.291 0.266 RESID 3 (L): H 8.271 8.271 8.107 0.164 RESID 4 (P): HA 4.606 4.606 4.748 -0.142 RESID 4 (P): C 179.796 179.796 175.649 4.147 RESID 4 (P): CA 63.240 63.240 62.204 1.036 RESID 4 (P): CB 32.070 32.070 32.844 -0.774 RESID 5 (I): N 122.161 122.161 118.526 3.635 RESID 5 (I): HA 4.359 4.359 4.706 -0.347 RESID 5 (I): C 179.202 179.202 175.427 3.775 RESID 5 (I): CA 60.833 60.833 59.821 1.012 RESID 5 (I): CB 43.943 43.943 42.280 1.663 RESID 5 (I): H 8.317 8.317 7.819 0.498 RESID 6 (I): N 125.649 125.649 127.999 -2.350 RESID 6 (I): HA 4.921 4.921 4.467 0.454 RESID 6 (I): C 178.393 178.393 174.997 3.396 RESID 6 (I): CA 59.865 59.865 60.990 -1.125 RESID 6 (I): CB 40.264 40.264 39.525 0.739 RESID 6 (I): H 8.408 8.408 8.121 0.287 RESID 7 (V): N 125.741 125.741 126.205 -0.464 RESID 7 (V): HA 4.930 4.930 4.798 0.132 RESID 7 (V): C 178.215 178.215 174.851 3.364 RESID 7 (V): CA 60.363 60.363 60.686 -0.323 RESID 7 (V): CB 34.759 34.759 34.546 0.213 RESID 7 (V): H 9.155 9.155 8.904 0.251 RESID 8 (K): N 128.098 128.098 126.243 1.855 RESID 8 (K): HA 5.232 5.232 5.332 -0.100 RESID 8 (K): C 178.353 178.353 174.369 3.984 RESID 8 (K): CA 55.275 55.275 55.047 0.228 RESID 8 (K): CB 34.935 34.935 35.279 -0.344 RESID 8 (K): H 9.174 9.174 8.922 0.252 RESID 9 (W): N 125.952 125.952 128.144 -2.192 RESID 9 (W): HA 5.185 5.185 5.103 0.082 RESID 9 (W): C 176.432 176.432 175.730 0.702 RESID 9 (W): CA 57.734 57.734 56.743 0.991 RESID 9 (W): CB 31.561 31.561 33.277 -1.716 RESID 9 (W): H 8.844 8.844 8.523 0.321 RESID 10 (G): N 117.044 117.044 115.132 1.912 RESID 10 (G): CA 47.101 47.101 45.208 1.893 RESID 10 (G): H 8.683 8.683 8.395 0.288 RESID 11 (G): N 109.364 109.364 106.686 2.678 RESID 11 (G): C 179.353 179.353 174.550 4.803 RESID 11 (G): CA 45.460 45.460 44.782 0.678 RESID 11 (G): H 8.600 8.600 8.161 0.439 RESID 12 (Q): N 119.388 119.388 119.839 -0.451 RESID 12 (Q): HA 4.483 4.483 4.327 0.156 RESID 12 (Q): C 179.098 179.098 174.423 4.675 RESID 12 (Q): CA 54.502 54.502 55.221 -0.719 RESID 12 (Q): CB 32.178 32.178 29.991 2.187 RESID 12 (Q): H 7.865 7.865 8.016 -0.151 RESID 13 (E): N 119.756 119.756 119.443 0.313 RESID 13 (E): HA 4.880 4.880 5.256 -0.376 RESID 13 (E): C 177.641 177.641 175.378 2.263 RESID 13 (E): CA 55.655 55.655 55.229 0.426 RESID 13 (E): CB 32.306 32.306 32.158 0.148 RESID 13 (E): H 8.172 8.172 8.171 0.000 RESID 14 (Y): N 122.812 122.812 124.377 -1.565 RESID 14 (Y): HA 4.601 4.601 4.843 -0.242 RESID 14 (Y): C 177.990 177.990 175.046 2.944 RESID 14 (Y): CA 57.246 57.246 56.803 0.443 RESID 14 (Y): CB 40.544 40.544 40.799 -0.255 RESID 14 (Y): H 9.381 9.381 8.982 0.399 RESID 15 (S): N 118.339 118.339 118.836 -0.497 RESID 15 (S): HA 4.747 4.747 5.336 -0.589 RESID 15 (S): C 178.924 178.924 173.708 5.216 RESID 15 (S): CA 58.099 58.099 57.320 0.779 RESID 15 (S): CB 63.394 63.394 64.835 -1.441 RESID 15 (S): H 8.802 8.802 8.615 0.187 RESID 16 (V): N 128.611 128.611 120.904 7.707 RESID 16 (V): HA 4.205 4.205 4.400 -0.195 RESID 16 (V): CA 62.344 62.344 61.002 1.342 RESID 16 (V): CB 32.528 32.528 35.307 -2.779 RESID 16 (V): H 9.005 9.005 8.486 0.519 RESID 17 (T): N 116.170 116.170 114.116 2.054 RESID 17 (T): HA 4.533 4.533 4.493 0.040 RESID 17 (T): C 177.649 177.649 173.934 3.715 RESID 17 (T): CA 62.331 62.331 62.499 -0.168 RESID 17 (T): CB 70.040 70.040 68.524 1.516 RESID 17 (T): H 8.746 8.746 8.342 0.404 RESID 18 (T): N 107.517 107.517 113.900 -6.383 RESID 18 (T): HA 4.173 4.173 4.256 -0.083 RESID 18 (T): C 178.498 178.498 173.603 4.895 RESID 18 (T): CA 61.772 61.772 62.351 -0.579 RESID 18 (T): CB 69.121 69.121 68.989 0.132 RESID 18 (T): H 6.812 6.812 8.025 -1.213 RESID 19 (L): N 123.019 123.019 117.133 5.886 RESID 19 (L): HA 4.583 4.583 4.783 -0.200 RESID 19 (L): C 177.299 177.299 174.771 2.528 RESID 19 (L): CA 54.180 54.180 52.673 1.507 RESID 19 (L): CB 42.711 42.711 44.757 -2.046 RESID 19 (L): H 8.388 8.388 7.286 1.102 RESID 20 (S): N 117.870 117.870 112.422 5.448 RESID 20 (S): HA 4.863 4.863 5.107 -0.244 RESID 20 (S): C 177.249 177.249 175.765 1.484 RESID 20 (S): CA 56.832 56.832 56.113 0.719 RESID 20 (S): CB 67.845 67.845 66.423 1.422 RESID 20 (S): H 9.714 9.714 8.161 1.553 RESID 21 (E): N 116.130 116.130 122.762 -6.632 RESID 21 (E): HA 3.740 3.740 3.934 -0.194 RESID 21 (E): C 176.555 176.555 176.566 -0.011 RESID 21 (E): CA 59.134 59.134 59.682 -0.548 RESID 21 (E): CB 30.854 30.854 29.141 1.713 RESID 21 (E): H 8.491 8.491 8.949 -0.458 RESID 22 (D): N 115.741 115.741 116.714 -0.973 RESID 22 (D): HA 4.650 4.650 4.533 0.117 RESID 22 (D): C 176.555 176.555 176.394 0.161 RESID 22 (D): CA 55.156 55.156 55.360 -0.204 RESID 22 (D): CB 42.579 42.579 40.170 2.409 RESID 22 (D): H 7.936 7.936 7.751 0.185 RESID 23 (D): N 119.945 119.945 120.657 -0.712 RESID 23 (D): HA 4.841 4.841 4.604 0.237 RESID 23 (D): C 178.264 178.264 176.052 2.212 RESID 23 (D): CA 55.223 55.223 55.962 -0.739 RESID 23 (D): CB 42.782 42.782 42.398 0.384 RESID 23 (D): H 7.313 7.313 8.151 -0.838 RESID 24 (T): N 107.918 107.918 107.780 0.138 RESID 24 (T): HA 5.328 5.328 4.352 0.976 RESID 24 (T): C 176.363 176.363 174.020 2.343 RESID 24 (T): CA 60.989 60.989 61.726 -0.737 RESID 24 (T): CB 74.287 74.287 70.805 3.482 RESID 24 (T): H 9.630 9.630 7.516 2.114 RESID 25 (V): N 120.192 120.192 123.739 -3.547 RESID 25 (V): HA 3.334 3.334 3.716 -0.382 RESID 25 (V): C 175.092 175.092 177.249 -2.157 RESID 25 (V): CA 67.626 67.626 66.918 0.708 RESID 25 (V): CB 32.149 32.149 31.836 0.313 RESID 25 (V): H 8.260 8.260 8.945 -0.685 RESID 26 (L): N 119.941 119.941 119.346 0.595 RESID 26 (L): HA 3.872 3.872 4.196 -0.324 RESID 26 (L): C 174.996 174.996 178.707 -3.711 RESID 26 (L): CA 58.592 58.592 57.967 0.625 RESID 26 (L): CB 41.716 41.716 41.444 0.272 RESID 26 (L): H 8.523 8.523 8.298 0.225 RESID 27 (D): N 118.322 118.322 120.070 -1.748 RESID 27 (D): HA 4.273 4.273 4.437 -0.164 RESID 27 (D): CA 58.663 58.663 57.096 1.567 RESID 27 (D): CB 40.931 40.931 41.018 -0.087 RESID 27 (D): H 7.581 7.581 8.141 -0.560 RESID 28 (L): N 122.021 122.021 121.702 0.319 RESID 28 (L): HA 4.083 4.083 4.137 -0.054 RESID 28 (L): C 175.514 175.514 178.563 -3.049 RESID 28 (L): CA 58.772 58.772 58.080 0.692 RESID 28 (L): CB 41.225 41.225 42.315 -1.090 RESID 28 (L): H 7.837 7.837 7.972 -0.135 RESID 29 (K): N 119.086 119.086 119.460 -0.374 RESID 29 (K): HA 4.520 4.520 3.891 0.629 RESID 29 (K): C 172.261 172.261 178.768 -6.507 RESID 29 (K): CA 59.787 59.787 59.904 -0.117 RESID 29 (K): CB 34.297 34.297 31.874 2.423 RESID 29 (K): H 8.467 8.467 8.726 -0.259 RESID 30 (Q): N 119.268 119.268 118.280 0.988 RESID 30 (Q): HA 3.932 3.932 4.026 -0.094 RESID 30 (Q): C 174.240 174.240 178.382 -4.142 RESID 30 (Q): CA 59.663 59.663 58.530 1.133 RESID 30 (Q): CB 27.806 27.806 28.030 -0.225 RESID 30 (Q): H 9.049 9.049 7.838 1.211 RESID 31 (F): N 121.690 121.690 120.705 0.985 RESID 31 (F): HA 4.218 4.218 4.209 0.009 RESID 31 (F): C 173.970 173.970 177.602 -3.632 RESID 31 (F): CA 61.967 61.967 61.160 0.806 RESID 31 (F): CB 39.374 39.374 39.413 -0.040 RESID 31 (F): H 8.039 8.039 7.704 0.335 RESID 32 (L): N 118.232 118.232 117.117 1.115 RESID 32 (L): HA 3.637 3.637 4.043 -0.406 RESID 32 (L): C 172.367 172.367 178.232 -5.865 RESID 32 (L): CA 57.708 57.708 57.974 -0.265 RESID 32 (L): CB 41.270 41.270 40.964 0.306 RESID 32 (L): H 8.776 8.776 8.417 0.359 RESID 33 (K): N 125.920 125.920 119.861 6.059 RESID 33 (K): HA 3.802 3.802 4.098 -0.296 RESID 33 (K): C 173.820 173.820 178.775 -4.955 RESID 33 (K): CA 60.116 60.116 58.589 1.527 RESID 33 (K): CB 31.701 31.701 31.220 0.481 RESID 33 (K): H 8.237 8.237 8.552 -0.315 RESID 34 (T): N 114.544 114.544 113.359 1.185 RESID 34 (T): HA 3.773 3.773 4.100 -0.327 RESID 34 (T): C 177.649 177.649 175.387 2.262 RESID 34 (T): CA 65.749 65.749 64.146 1.603 RESID 34 (T): CB 68.620 68.620 68.546 0.074 RESID 34 (T): H 7.281 7.281 7.444 -0.163 RESID 35 (L): N 117.590 117.590 118.304 -0.714 RESID 35 (L): HA 4.018 4.018 4.274 -0.256 RESID 35 (L): C 175.105 175.105 176.959 -1.854 RESID 35 (L): CA 57.015 57.015 55.739 1.276 RESID 35 (L): CB 44.003 44.003 42.501 1.502 RESID 35 (L): H 6.752 6.752 7.335 -0.583 RESID 36 (T): N 104.865 104.865 106.672 -1.807 RESID 36 (T): HA 3.967 3.967 4.229 -0.262 RESID 36 (T): C 178.094 178.094 175.797 2.297 RESID 36 (T): CA 62.756 62.756 63.007 -0.251 RESID 36 (T): CB 72.343 72.343 70.359 1.984 RESID 36 (T): H 7.675 7.675 8.039 -0.364 RESID 37 (G): N 109.795 109.795 110.188 -0.393 RESID 37 (G): C 179.368 179.368 173.623 5.745 RESID 37 (G): CA 45.559 45.559 45.698 -0.139 RESID 37 (G): H 7.971 7.971 8.389 -0.418 RESID 38 (V): N 122.557 122.557 123.642 -1.085 RESID 38 (V): HA 3.638 3.638 4.187 -0.549 RESID 38 (V): C 177.289 177.289 175.020 2.269 RESID 38 (V): CA 62.437 62.437 61.687 0.750 RESID 38 (V): CB 31.390 31.390 32.059 -0.670 RESID 38 (V): H 7.533 7.533 7.139 0.394 RESID 39 (L): N 127.828 127.828 122.315 5.513 RESID 39 (L): HA 3.994 3.994 4.887 -0.893 RESID 39 (L): CA 54.437 54.437 50.998 3.439 RESID 39 (L): CB 40.557 40.557 40.469 0.088 RESID 39 (L): H 8.634 8.634 8.394 0.240 RESID 40 (P): HA 3.839 3.839 4.604 -0.765 RESID 40 (P): C 174.857 174.857 177.380 -2.523 RESID 40 (P): CA 66.989 66.989 64.622 2.367 RESID 40 (P): CB 32.322 32.322 31.942 0.380 RESID 41 (E): N 114.752 114.752 117.073 -2.321 RESID 41 (E): HA 4.071 4.071 4.136 -0.065 RESID 41 (E): C 176.350 176.350 177.757 -1.407 RESID 41 (E): CA 58.938 58.938 57.668 1.270 RESID 41 (E): CB 28.824 28.824 29.221 -0.397 RESID 41 (E): H 9.746 9.746 8.570 1.176 RESID 42 (R): N 118.145 118.145 117.155 0.990 RESID 42 (R): HA 4.315 4.315 4.462 -0.147 RESID 42 (R): C 177.731 177.731 176.144 1.587 RESID 42 (R): CA 55.448 55.448 56.620 -1.172 RESID 42 (R): CB 31.105 31.105 31.988 -0.883 RESID 42 (R): H 7.938 7.938 7.517 0.421 RESID 43 (Q): N 118.250 118.250 115.863 2.387 RESID 43 (Q): HA 4.251 4.251 4.780 -0.529 RESID 43 (Q): C 176.186 176.186 173.894 2.292 RESID 43 (Q): CA 56.537 56.537 54.303 2.234 RESID 43 (Q): CB 30.992 30.992 32.151 -1.159 RESID 43 (Q): H 7.034 7.034 7.585 -0.551 RESID 44 (K): N 122.693 122.693 118.631 4.062 RESID 44 (K): HA 4.464 4.464 4.675 -0.211 RESID 44 (K): C 178.040 178.040 174.364 3.676 RESID 44 (K): CA 55.552 55.552 54.769 0.783 RESID 44 (K): CB 34.325 34.325 34.816 -0.491 RESID 44 (K): H 8.806 8.806 8.004 0.802 RESID 45 (L): N 124.806 124.806 122.784 2.022 RESID 45 (L): HA 4.943 4.943 4.635 0.308 RESID 45 (L): C 176.506 176.506 177.958 -1.452 RESID 45 (L): CA 53.542 53.542 54.097 -0.555 RESID 45 (L): CB 41.821 41.821 42.004 -0.183 RESID 45 (L): H 8.704 8.704 8.621 0.083 RESID 46 (L): N 124.709 124.709 125.687 -0.978 RESID 46 (L): HA 4.358 4.358 4.069 0.289 RESID 46 (L): C 175.289 175.289 176.469 -1.180 RESID 46 (L): CA 55.759 55.759 56.419 -0.660 RESID 46 (L): CB 42.526 42.526 41.626 0.900 RESID 46 (L): H 8.751 8.751 8.672 0.079 RESID 47 (G): N 109.276 109.276 114.160 -4.884 RESID 47 (G): C 179.057 179.057 172.572 6.485 RESID 47 (G): CA 45.560 45.560 45.428 0.132 RESID 47 (G): H 8.300 8.300 8.162 0.138 RESID 48 (L): N 119.707 119.707 119.699 0.008 RESID 48 (L): HA 4.590 4.590 4.672 -0.082 RESID 48 (L): C 177.598 177.598 174.915 2.683 RESID 48 (L): CA 53.945 53.945 53.874 0.071 RESID 48 (L): CB 41.414 41.414 46.457 -5.043 RESID 48 (L): H 7.581 7.581 8.120 -0.539 RESID 49 (K): N 124.527 124.527 120.965 3.562 RESID 49 (K): HA 4.852 4.852 4.797 0.055 RESID 49 (K): C 178.059 178.059 175.417 2.642 RESID 49 (K): CA 55.663 55.663 54.869 0.794 RESID 49 (K): CB 37.581 37.581 33.594 3.987 RESID 49 (K): H 8.606 8.606 8.197 0.409 RESID 50 (V): N 119.184 119.184 123.007 -3.823 RESID 50 (V): HA 4.113 4.113 4.462 -0.349 RESID 50 (V): CA 61.865 61.865 60.511 1.354 RESID 50 (V): CB 34.734 34.734 33.759 0.975 RESID 50 (V): H 8.799 8.799 8.444 0.355 RESID 51 (K): N 127.069 127.069 126.024 1.045 RESID 51 (K): HA 3.824 3.824 3.970 -0.146 RESID 51 (K): C 176.418 176.418 176.277 0.141 RESID 51 (K): CA 57.407 57.407 57.019 0.388 RESID 51 (K): CB 30.655 30.655 30.171 0.484 RESID 51 (K): H 9.451 9.451 9.275 0.176 RESID 52 (G): N 102.671 102.671 102.290 0.381 RESID 52 (G): C 179.392 179.392 174.918 4.474 RESID 52 (G): CA 45.810 45.810 44.956 0.854 RESID 52 (G): H 8.512 8.512 8.622 -0.110 RESID 53 (K): N 121.307 121.307 121.525 -0.218 RESID 53 (K): HA 4.829 4.829 4.709 0.120 RESID 53 (K): CA 53.616 53.616 53.080 0.536 RESID 53 (K): CB 33.940 33.940 33.401 0.539 RESID 53 (K): H 7.781 7.781 7.915 -0.134 RESID 54 (P): HA 4.376 4.376 4.381 -0.005 RESID 54 (P): C 175.954 175.954 176.041 -0.087 RESID 54 (P): CA 63.817 63.817 62.723 1.094 RESID 54 (P): CB 32.151 32.151 29.863 2.288 RESID 55 (A): N 125.654 125.654 122.817 2.837 RESID 55 (A): HA 4.138 4.138 3.908 0.230 RESID 55 (A): C 175.977 175.977 176.849 -0.872 RESID 55 (A): CA 52.664 52.664 52.578 0.087 RESID 55 (A): CB 20.044 20.044 18.168 1.877 RESID 55 (A): H 8.114 8.114 8.168 -0.054 RESID 56 (E): N 122.313 122.313 120.977 1.336 RESID 56 (E): HA 4.215 4.215 4.038 0.177 RESID 56 (E): C 176.924 176.924 177.806 -0.882 RESID 56 (E): CA 56.089 56.089 56.503 -0.414 RESID 56 (E): CB 31.086 31.086 30.507 0.579 RESID 56 (E): H 8.179 8.179 8.340 -0.161 RESID 57 (N): N 115.140 115.140 120.830 -5.690 RESID 57 (N): HA 4.229 4.229 4.397 -0.168 RESID 57 (N): C 177.457 177.457 176.674 0.783 RESID 57 (N): CA 55.199 55.199 56.206 -1.007 RESID 57 (N): CB 39.227 39.227 38.085 1.142 RESID 57 (N): H 8.504 8.504 8.877 -0.373 RESID 58 (D): N 112.832 112.832 117.439 -4.607 RESID 58 (D): HA 4.488 4.488 4.530 -0.042 RESID 58 (D): C 177.255 177.255 176.116 1.139 RESID 58 (D): CA 53.608 53.608 54.579 -0.971 RESID 58 (D): CB 40.304 40.304 41.099 -0.795 RESID 58 (D): H 8.198 8.198 8.425 -0.227 RESID 59 (V): N 122.073 122.073 120.564 1.509 RESID 59 (V): HA 3.593 3.593 3.908 -0.315 RESID 59 (V): C 177.321 177.321 175.560 1.761 RESID 59 (V): CA 63.840 63.840 63.089 0.751 RESID 59 (V): CB 32.322 32.322 32.418 -0.096 RESID 59 (V): H 7.353 7.353 7.656 -0.303 RESID 60 (K): N 125.064 125.064 126.078 -1.014 RESID 60 (K): HA 4.447 4.447 4.105 0.342 RESID 60 (K): C 174.649 174.649 177.106 -2.457 RESID 60 (K): CA 56.185 56.185 56.914 -0.729 RESID 60 (K): CB 33.105 33.105 32.583 0.522 RESID 60 (K): H 8.339 8.339 8.442 -0.103 RESID 61 (L): N 121.612 121.612 121.152 0.460 RESID 61 (L): HA 3.776 3.776 4.236 -0.460 RESID 61 (L): C 171.906 171.906 179.137 -7.231 RESID 61 (L): CA 57.987 57.987 57.022 0.966 RESID 61 (L): CB 40.832 40.832 40.968 -0.136 RESID 61 (L): H 9.423 9.423 8.524 0.899 RESID 62 (G): N 104.008 104.008 105.104 -1.096 RESID 62 (G): C 177.869 177.869 175.056 2.813 RESID 62 (G): CA 46.772 46.772 46.821 -0.049 RESID 62 (G): H 9.107 9.107 7.607 1.500 RESID 63 (A): N 122.025 122.025 123.296 -1.271 RESID 63 (A): HA 4.273 4.273 4.211 0.062 RESID 63 (A): C 174.499 174.499 178.307 -3.808 RESID 63 (A): CA 53.421 53.421 54.309 -0.888 RESID 63 (A): CB 18.816 18.816 18.793 0.023 RESID 63 (A): H 7.755 7.755 8.029 -0.274 RESID 64 (L): N 115.454 115.454 113.851 1.603 RESID 64 (L): HA 4.068 4.068 4.530 -0.462 RESID 64 (L): C 177.197 177.197 177.783 -0.586 RESID 64 (L): CA 55.567 55.567 55.355 0.212 RESID 64 (L): CB 42.136 42.136 42.336 -0.200 RESID 64 (L): H 7.214 7.214 7.499 -0.285 RESID 65 (K): N 114.830 114.830 118.748 -3.918 RESID 65 (K): HA 3.838 3.838 4.066 -0.228 RESID 65 (K): C 177.061 177.061 177.069 -0.008 RESID 65 (K): CA 56.737 56.737 58.587 -1.850 RESID 65 (K): CB 29.307 29.307 33.019 -3.712 RESID 65 (K): H 7.642 7.642 7.982 -0.340 RESID 66 (L): N 119.305 119.305 111.470 7.835 RESID 66 (L): HA 4.163 4.163 4.545 -0.382 RESID 66 (L): C 175.393 175.393 175.721 -0.328 RESID 66 (L): CA 54.847 54.847 54.434 0.413 RESID 66 (L): CB 42.712 42.712 42.834 -0.122 RESID 66 (L): H 8.516 8.516 7.496 1.020 RESID 67 (K): N 121.480 121.480 120.330 1.150 RESID 67 (K): HA 4.497 4.497 4.495 0.002 RESID 67 (K): CA 54.152 54.152 56.161 -2.009 RESID 67 (K): CB 31.999 31.999 31.770 0.229 RESID 67 (K): H 7.955 7.955 8.390 -0.435 RESID 68 (P): HA 4.169 4.169 4.346 -0.177 RESID 68 (P): C 176.609 176.609 177.743 -1.134 RESID 68 (P): CA 64.389 64.389 65.619 -1.230 RESID 68 (P): CB 32.214 32.214 31.984 0.230 RESID 69 (N): N 115.414 115.414 116.321 -0.907 RESID 69 (N): HA 3.962 3.962 4.485 -0.523 RESID 69 (N): C 178.824 178.824 175.520 3.304 RESID 69 (N): CA 55.021 55.021 54.615 0.406 RESID 69 (N): CB 37.047 37.047 37.720 -0.673 RESID 69 (N): H 8.966 8.966 8.534 0.432 RESID 70 (T): N 115.426 115.426 114.587 0.839 RESID 70 (T): HA 3.949 3.949 4.357 -0.408 RESID 70 (T): C 180.592 180.592 174.027 6.565 RESID 70 (T): CA 65.247 65.247 62.806 2.441 RESID 70 (T): CB 70.132 70.132 69.710 0.422 RESID 70 (T): H 7.712 7.712 7.585 0.127 RESID 71 (K): N 124.603 124.603 123.434 1.169 RESID 71 (K): HA 5.179 5.179 4.843 0.336 RESID 71 (K): C 177.157 177.157 175.624 1.533 RESID 71 (K): CA 55.340 55.340 54.999 0.341 RESID 71 (K): CB 33.729 33.729 34.078 -0.349 RESID 71 (K): H 8.284 8.284 8.224 0.060 RESID 72 (I): N 123.505 123.505 119.497 4.008 RESID 72 (I): HA 4.511 4.511 4.519 -0.008 RESID 72 (I): C 178.360 178.360 174.806 3.554 RESID 72 (I): CA 59.636 59.636 59.461 0.175 RESID 72 (I): CB 40.827 40.827 40.887 -0.060 RESID 72 (I): H 9.142 9.142 8.868 0.274 RESID 73 (M): N 123.090 123.090 121.212 1.878 RESID 73 (M): HA 5.122 5.122 4.991 0.131 RESID 73 (M): C 179.095 179.095 175.377 3.718 RESID 73 (M): CA 54.949 54.949 54.922 0.027 RESID 73 (M): CB 35.143 35.143 35.757 -0.613 RESID 73 (M): H 8.556 8.556 8.794 -0.238 RESID 74 (M): N 124.481 124.481 122.223 2.258 RESID 74 (M): HA 5.288 5.288 4.678 0.610 RESID 74 (M): C 178.476 178.476 175.210 3.266 RESID 74 (M): CA 54.862 54.862 55.239 -0.377 RESID 74 (M): CB 36.294 36.294 33.869 2.425 RESID 74 (M): H 8.924 8.924 8.925 -0.001 RESID 75 (M): N 123.963 123.963 124.844 -0.881 RESID 75 (M): HA 5.093 5.093 4.815 0.278 RESID 75 (M): C 177.842 177.842 174.866 2.976 RESID 75 (M): CA 54.265 54.265 54.465 -0.200 RESID 75 (M): CB 35.566 35.566 33.329 2.237 RESID 75 (M): H 9.112 9.112 8.083 1.029 RESID 76 (G): N 109.773 109.773 110.278 -0.505 RESID 76 (G): C 180.165 180.165 172.546 7.619 RESID 76 (G): CA 45.901 45.901 44.984 0.917 RESID 76 (G): H 8.711 8.711 8.522 0.189 RESID 77 (T): N 113.345 113.345 112.282 1.063 RESID 77 (T): HA 4.787 4.787 4.721 0.066 RESID 77 (T): C 178.955 178.955 173.712 5.243 RESID 77 (T): CA 60.728 60.728 59.801 0.927 RESID 77 (T): CB 71.481 71.481 71.134 0.347 RESID 77 (T): H 8.280 8.280 8.095 0.185 RESID 78 (R): N 122.844 122.844 122.971 -0.127 RESID 78 (R): HA 4.148 4.148 4.305 -0.157 RESID 78 (R): C 177.011 177.011 175.174 1.837 RESID 78 (R): CA 56.881 56.881 56.332 0.549 RESID 78 (R): CB 31.607 31.607 30.674 0.933 RESID 78 (R): H 8.852 8.852 8.482 0.370 RESID 79 (E): N 122.181 122.181 118.921 3.260 RESID 79 (E): HA 4.206 4.206 4.418 -0.212 RESID 79 (E): C 176.784 176.784 174.096 2.688 RESID 79 (E): CA 57.007 57.007 55.969 1.038 RESID 79 (E): CB 30.764 30.764 32.392 -1.627 RESID 79 (E): H 8.300 8.300 8.560 -0.260 RESID 80 (E): N 126.965 126.965 122.079 4.886 RESID 80 (E): HA 4.049 4.049 4.617 -0.568 RESID 80 (E): CA 58.328 58.328 55.357 2.971 RESID 80 (E): CB 31.287 31.287 31.062 0.225 RESID 80 (E): H 8.015 8.015 8.651 -0.636 N HA C CA CB H RESID 3 (L): -0.114 -0.138 ----- -0.194 0.266 0.164 RESID 4 (P): ----- -0.142 4.147 1.036 -0.774 ----- RESID 5 (I): 3.635 -0.347 3.775 1.012 1.663 0.498 RESID 6 (I): -2.350 0.454 3.396 -1.125 0.739 0.287 RESID 7 (V): -0.464 0.132 3.364 -0.323 0.213 0.251 RESID 8 (K): 1.855 -0.100 3.984 0.228 -0.344 0.252 RESID 9 (W): -2.192 0.082 0.702 0.991 -1.716 0.321 RESID 10 (G): 1.912 ----- ----- 1.893 ----- 0.288 RESID 11 (G): 2.678 ----- 4.803 0.678 ----- 0.439 RESID 12 (Q): -0.451 0.156 4.675 -0.719 2.187 -0.151 RESID 13 (E): 0.313 -0.376 2.263 0.426 0.148 0.000 RESID 14 (Y): -1.565 -0.242 2.944 0.443 -0.255 0.399 RESID 15 (S): -0.497 -0.589 5.216 0.779 -1.441 0.187 RESID 16 (V): 7.707 -0.195 ----- 1.342 -2.779 0.519 RESID 17 (T): 2.054 0.040 3.715 -0.168 1.516 0.404 RESID 18 (T): -6.383 -0.083 4.895 -0.579 0.132 -1.213 RESID 19 (L): 5.886 -0.200 2.528 1.507 -2.046 1.102 RESID 20 (S): 5.448 -0.244 1.484 0.719 1.422 1.553 RESID 21 (E): -6.632 -0.194 -0.011 -0.548 1.713 -0.458 RESID 22 (D): -0.973 0.117 0.161 -0.204 2.409 0.185 RESID 23 (D): -0.712 0.237 2.212 -0.739 0.384 -0.838 RESID 24 (T): 0.138 0.976 2.343 -0.737 3.482 2.114 RESID 25 (V): -3.547 -0.382 -2.157 0.708 0.313 -0.685 RESID 26 (L): 0.595 -0.324 -3.711 0.625 0.272 0.225 RESID 27 (D): -1.748 -0.164 ----- 1.567 -0.087 -0.560 RESID 28 (L): 0.319 -0.054 -3.049 0.692 -1.090 -0.135 RESID 29 (K): -0.374 0.629 -6.507 -0.117 2.423 -0.259 RESID 30 (Q): 0.988 -0.094 -4.142 1.133 -0.225 1.211 RESID 31 (F): 0.985 0.009 -3.632 0.806 -0.040 0.335 RESID 32 (L): 1.115 -0.406 -5.865 -0.265 0.306 0.359 RESID 33 (K): 6.059 -0.296 -4.955 1.527 0.481 -0.315 RESID 34 (T): 1.185 -0.327 2.262 1.603 0.074 -0.163 RESID 35 (L): -0.714 -0.256 -1.854 1.276 1.502 -0.583 RESID 36 (T): -1.807 -0.262 2.297 -0.251 1.984 -0.364 RESID 37 (G): -0.393 ----- 5.745 -0.139 ----- -0.418 RESID 38 (V): -1.085 -0.549 2.269 0.750 -0.670 0.394 RESID 39 (L): 5.513 -0.893 ----- 3.439 0.088 0.240 RESID 40 (P): ----- -0.765 -2.523 2.367 0.380 ----- RESID 41 (E): -2.321 -0.065 -1.407 1.270 -0.397 1.176 RESID 42 (R): 0.990 -0.147 1.587 -1.172 -0.883 0.421 RESID 43 (Q): 2.387 -0.529 2.292 2.234 -1.159 -0.551 RESID 44 (K): 4.062 -0.211 3.676 0.783 -0.491 0.802 RESID 45 (L): 2.022 0.308 -1.452 -0.555 -0.183 0.083 RESID 46 (L): -0.978 0.289 -1.180 -0.660 0.900 0.079 RESID 47 (G): -4.884 ----- 6.485 0.132 ----- 0.138 RESID 48 (L): 0.008 -0.082 2.683 0.071 -5.043 -0.539 RESID 49 (K): 3.562 0.055 2.642 0.794 3.987 0.409 RESID 50 (V): -3.823 -0.349 ----- 1.354 0.975 0.355 RESID 51 (K): 1.045 -0.146 0.141 0.388 0.484 0.176 RESID 52 (G): 0.381 ----- 4.474 0.854 ----- -0.110 RESID 53 (K): -0.218 0.120 ----- 0.536 0.539 -0.134 RESID 54 (P): ----- -0.005 -0.087 1.094 2.288 ----- RESID 55 (A): 2.837 0.230 -0.872 0.087 1.877 -0.054 RESID 56 (E): 1.336 0.177 -0.882 -0.414 0.579 -0.161 RESID 57 (N): -5.690 -0.168 0.783 -1.007 1.142 -0.373 RESID 58 (D): -4.607 -0.042 1.139 -0.971 -0.795 -0.227 RESID 59 (V): 1.509 -0.315 1.761 0.751 -0.096 -0.303 RESID 60 (K): -1.014 0.342 -2.457 -0.729 0.522 -0.103 RESID 61 (L): 0.460 -0.460 -7.231 0.966 -0.136 0.899 RESID 62 (G): -1.096 ----- 2.813 -0.049 ----- 1.500 RESID 63 (A): -1.271 0.062 -3.808 -0.888 0.023 -0.274 RESID 64 (L): 1.603 -0.462 -0.586 0.212 -0.200 -0.285 RESID 65 (K): -3.918 -0.228 -0.008 -1.850 -3.712 -0.340 RESID 66 (L): 7.835 -0.382 -0.328 0.413 -0.122 1.020 RESID 67 (K): 1.150 0.002 ----- -2.009 0.229 -0.435 RESID 68 (P): ----- -0.177 -1.134 -1.230 0.230 ----- RESID 69 (N): -0.907 -0.523 3.304 0.406 -0.673 0.432 RESID 70 (T): 0.839 -0.408 6.565 2.441 0.422 0.127 RESID 71 (K): 1.169 0.336 1.533 0.341 -0.349 0.060 RESID 72 (I): 4.008 -0.008 3.554 0.175 -0.060 0.274 RESID 73 (M): 1.878 0.131 3.718 0.027 -0.613 -0.238 RESID 74 (M): 2.258 0.610 3.266 -0.377 2.425 -0.001 RESID 75 (M): -0.881 0.278 2.976 -0.200 2.237 1.029 RESID 76 (G): -0.505 ----- 7.619 0.917 ----- 0.189 RESID 77 (T): 1.063 0.066 5.243 0.927 0.347 0.185 RESID 78 (R): -0.127 -0.157 1.837 0.549 0.933 0.370 RESID 79 (E): 3.260 -0.212 2.688 1.038 -1.627 -0.260 RESID 80 (E): 4.886 -0.568 ----- 2.971 0.225 -0.636 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 75 Average Difference: -0.491 +/- 2.930 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 86 Average Difference: 0.068 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 3.426 ppm Count: 70 Average Difference: -1.172 +/- 3.242 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 79 Average Difference: -0.418 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.458 ppm Count: 72 Average Difference: -0.221 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 75 Average Difference: -0.138 +/- 0.574 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 126.310 -0.296 RESID 2 (A): HA 4.033 4.033 4.280 -0.247 RESID 2 (A): C 176.202 176.202 176.907 -0.705 RESID 2 (A): CA 53.215 53.215 51.933 1.282 RESID 2 (A): CB 19.376 19.376 19.082 0.294 RESID 2 (A): H 8.410 8.410 8.421 -0.011 RESID 3 (L): N 123.255 123.255 125.324 -2.069 RESID 3 (L): HA 4.646 4.646 4.546 0.100 RESID 3 (L): CA 51.817 51.817 51.871 -0.054 RESID 3 (L): CB 43.557 43.557 42.664 0.893 RESID 3 (L): H 8.271 8.271 8.423 -0.152 RESID 4 (P): HA 4.606 4.606 4.741 -0.135 RESID 4 (P): C 179.796 179.796 175.580 4.216 RESID 4 (P): CA 63.240 63.240 62.341 0.899 RESID 4 (P): CB 32.070 32.070 32.894 -0.824 RESID 5 (I): N 122.161 122.161 117.766 4.395 RESID 5 (I): HA 4.359 4.359 4.783 -0.424 RESID 5 (I): C 179.202 179.202 175.675 3.527 RESID 5 (I): CA 60.833 60.833 60.094 0.739 RESID 5 (I): CB 43.943 43.943 42.470 1.473 RESID 5 (I): H 8.317 8.317 7.797 0.520 RESID 6 (I): N 125.649 125.649 127.475 -1.826 RESID 6 (I): HA 4.921 4.921 4.612 0.309 RESID 6 (I): C 178.393 178.393 174.688 3.705 RESID 6 (I): CA 59.865 59.865 60.830 -0.965 RESID 6 (I): CB 40.264 40.264 39.946 0.318 RESID 6 (I): H 8.408 8.408 8.249 0.159 RESID 7 (V): N 125.741 125.741 126.430 -0.689 RESID 7 (V): HA 4.930 4.930 4.843 0.087 RESID 7 (V): C 178.215 178.215 173.992 4.223 RESID 7 (V): CA 60.363 60.363 59.854 0.509 RESID 7 (V): CB 34.759 34.759 35.318 -0.559 RESID 7 (V): H 9.155 9.155 9.009 0.146 RESID 8 (K): N 128.098 128.098 128.542 -0.444 RESID 8 (K): HA 5.232 5.232 5.365 -0.133 RESID 8 (K): C 178.353 178.353 174.391 3.962 RESID 8 (K): CA 55.275 55.275 54.822 0.453 RESID 8 (K): CB 34.935 34.935 35.314 -0.379 RESID 8 (K): H 9.174 9.174 8.885 0.289 RESID 9 (W): N 125.952 125.952 128.160 -2.208 RESID 9 (W): HA 5.185 5.185 5.097 0.088 RESID 9 (W): C 176.432 176.432 175.799 0.633 RESID 9 (W): CA 57.734 57.734 56.712 1.022 RESID 9 (W): CB 31.561 31.561 33.171 -1.610 RESID 9 (W): H 8.844 8.844 8.501 0.343 RESID 10 (G): N 117.044 117.044 115.625 1.419 RESID 10 (G): CA 47.101 47.101 45.205 1.896 RESID 10 (G): H 8.683 8.683 8.480 0.203 RESID 11 (G): N 109.364 109.364 105.102 4.262 RESID 11 (G): C 179.353 179.353 174.591 4.762 RESID 11 (G): CA 45.460 45.460 44.761 0.699 RESID 11 (G): H 8.600 8.600 8.436 0.164 RESID 12 (Q): N 119.388 119.388 119.579 -0.191 RESID 12 (Q): HA 4.483 4.483 4.299 0.184 RESID 12 (Q): C 179.098 179.098 174.280 4.818 RESID 12 (Q): CA 54.502 54.502 55.234 -0.732 RESID 12 (Q): CB 32.178 32.178 30.270 1.908 RESID 12 (Q): H 7.865 7.865 7.954 -0.089 RESID 13 (E): N 119.756 119.756 119.374 0.382 RESID 13 (E): HA 4.880 4.880 5.216 -0.336 RESID 13 (E): C 177.641 177.641 175.311 2.330 RESID 13 (E): CA 55.655 55.655 55.066 0.589 RESID 13 (E): CB 32.306 32.306 32.266 0.040 RESID 13 (E): H 8.172 8.172 8.052 0.120 RESID 14 (Y): N 122.812 122.812 123.679 -0.867 RESID 14 (Y): HA 4.601 4.601 4.859 -0.258 RESID 14 (Y): C 177.990 177.990 174.680 3.310 RESID 14 (Y): CA 57.246 57.246 56.936 0.310 RESID 14 (Y): CB 40.544 40.544 41.322 -0.777 RESID 14 (Y): H 9.381 9.381 8.826 0.555 RESID 15 (S): N 118.339 118.339 117.683 0.656 RESID 15 (S): HA 4.747 4.747 5.271 -0.524 RESID 15 (S): C 178.924 178.924 173.674 5.250 RESID 15 (S): CA 58.099 58.099 56.768 1.331 RESID 15 (S): CB 63.394 63.394 64.576 -1.182 RESID 15 (S): H 8.802 8.802 8.624 0.178 RESID 16 (V): N 128.611 128.611 122.062 6.549 RESID 16 (V): HA 4.205 4.205 4.393 -0.188 RESID 16 (V): CA 62.344 62.344 60.529 1.815 RESID 16 (V): CB 32.528 32.528 34.614 -2.086 RESID 16 (V): H 9.005 9.005 8.636 0.369 RESID 17 (T): N 116.170 116.170 115.332 0.838 RESID 17 (T): HA 4.533 4.533 4.490 0.043 RESID 17 (T): C 177.649 177.649 173.887 3.762 RESID 17 (T): CA 62.331 62.331 62.158 0.173 RESID 17 (T): CB 70.040 70.040 68.675 1.365 RESID 17 (T): H 8.746 8.746 8.265 0.481 RESID 18 (T): N 107.517 107.517 114.412 -6.895 RESID 18 (T): HA 4.173 4.173 4.245 -0.072 RESID 18 (T): C 178.498 178.498 173.346 5.152 RESID 18 (T): CA 61.772 61.772 62.824 -1.052 RESID 18 (T): CB 69.121 69.121 69.170 -0.049 RESID 18 (T): H 6.812 6.812 7.967 -1.155 RESID 19 (L): N 123.019 123.019 116.724 6.295 RESID 19 (L): HA 4.583 4.583 4.762 -0.179 RESID 19 (L): C 177.299 177.299 174.760 2.539 RESID 19 (L): CA 54.180 54.180 52.514 1.666 RESID 19 (L): CB 42.711 42.711 45.366 -2.655 RESID 19 (L): H 8.388 8.388 7.176 1.212 RESID 20 (S): N 117.870 117.870 113.890 3.980 RESID 20 (S): HA 4.863 4.863 5.108 -0.245 RESID 20 (S): C 177.249 177.249 175.750 1.499 RESID 20 (S): CA 56.832 56.832 56.258 0.574 RESID 20 (S): CB 67.845 67.845 66.250 1.595 RESID 20 (S): H 9.714 9.714 8.575 1.139 RESID 21 (E): N 116.130 116.130 122.665 -6.535 RESID 21 (E): HA 3.740 3.740 3.932 -0.192 RESID 21 (E): C 176.555 176.555 176.566 -0.011 RESID 21 (E): CA 59.134 59.134 59.328 -0.194 RESID 21 (E): CB 30.854 30.854 29.157 1.697 RESID 21 (E): H 8.491 8.491 8.952 -0.461 RESID 22 (D): N 115.741 115.741 117.227 -1.486 RESID 22 (D): HA 4.650 4.650 4.575 0.075 RESID 22 (D): C 176.555 176.555 176.257 0.298 RESID 22 (D): CA 55.156 55.156 55.193 -0.037 RESID 22 (D): CB 42.579 42.579 39.806 2.773 RESID 22 (D): H 7.936 7.936 7.985 -0.049 RESID 23 (D): N 119.945 119.945 120.178 -0.233 RESID 23 (D): HA 4.841 4.841 4.625 0.216 RESID 23 (D): C 178.264 178.264 175.615 2.649 RESID 23 (D): CA 55.223 55.223 56.635 -1.412 RESID 23 (D): CB 42.782 42.782 42.151 0.631 RESID 23 (D): H 7.313 7.313 8.221 -0.908 RESID 24 (T): N 107.918 107.918 106.524 1.394 RESID 24 (T): HA 5.328 5.328 4.572 0.756 RESID 24 (T): C 176.363 176.363 174.172 2.191 RESID 24 (T): CA 60.989 60.989 61.606 -0.618 RESID 24 (T): CB 74.287 74.287 71.535 2.752 RESID 24 (T): H 9.630 9.630 7.560 2.070 RESID 25 (V): N 120.192 120.192 123.594 -3.402 RESID 25 (V): HA 3.334 3.334 3.697 -0.363 RESID 25 (V): C 175.092 175.092 177.400 -2.308 RESID 25 (V): CA 67.626 67.626 67.059 0.566 RESID 25 (V): CB 32.149 32.149 31.753 0.396 RESID 25 (V): H 8.260 8.260 9.045 -0.785 RESID 26 (L): N 119.941 119.941 119.305 0.636 RESID 26 (L): HA 3.872 3.872 4.022 -0.150 RESID 26 (L): C 174.996 174.996 178.644 -3.648 RESID 26 (L): CA 58.592 58.592 58.360 0.232 RESID 26 (L): CB 41.716 41.716 41.371 0.345 RESID 26 (L): H 8.523 8.523 8.160 0.363 RESID 27 (D): N 118.322 118.322 119.960 -1.638 RESID 27 (D): HA 4.273 4.273 4.443 -0.170 RESID 27 (D): CA 58.663 58.663 56.940 1.723 RESID 27 (D): CB 40.931 40.931 40.972 -0.042 RESID 27 (D): H 7.581 7.581 8.128 -0.547 RESID 28 (L): N 122.021 122.021 121.427 0.594 RESID 28 (L): HA 4.083 4.083 4.184 -0.101 RESID 28 (L): C 175.514 175.514 178.574 -3.060 RESID 28 (L): CA 58.772 58.772 57.727 1.045 RESID 28 (L): CB 41.225 41.225 42.283 -1.058 RESID 28 (L): H 7.837 7.837 7.972 -0.135 RESID 29 (K): N 119.086 119.086 119.298 -0.212 RESID 29 (K): HA 4.520 4.520 3.898 0.622 RESID 29 (K): C 172.261 172.261 178.743 -6.482 RESID 29 (K): CA 59.787 59.787 59.875 -0.088 RESID 29 (K): CB 34.297 34.297 31.865 2.432 RESID 29 (K): H 8.467 8.467 8.720 -0.253 RESID 30 (Q): N 119.268 119.268 118.318 0.950 RESID 30 (Q): HA 3.932 3.932 4.024 -0.092 RESID 30 (Q): C 174.240 174.240 178.399 -4.159 RESID 30 (Q): CA 59.663 59.663 58.526 1.137 RESID 30 (Q): CB 27.806 27.806 28.030 -0.225 RESID 30 (Q): H 9.049 9.049 7.834 1.215 RESID 31 (F): N 121.690 121.690 120.775 0.915 RESID 31 (F): HA 4.218 4.218 4.205 0.013 RESID 31 (F): C 173.970 173.970 177.570 -3.600 RESID 31 (F): CA 61.967 61.967 61.181 0.786 RESID 31 (F): CB 39.374 39.374 39.386 -0.012 RESID 31 (F): H 8.039 8.039 7.758 0.281 RESID 32 (L): N 118.232 118.232 117.273 0.959 RESID 32 (L): HA 3.637 3.637 4.008 -0.371 RESID 32 (L): C 172.367 172.367 178.283 -5.916 RESID 32 (L): CA 57.708 57.708 57.965 -0.257 RESID 32 (L): CB 41.270 41.270 40.867 0.403 RESID 32 (L): H 8.776 8.776 8.218 0.558 RESID 33 (K): N 125.920 125.920 119.585 6.335 RESID 33 (K): HA 3.802 3.802 4.094 -0.292 RESID 33 (K): C 173.820 173.820 178.714 -4.894 RESID 33 (K): CA 60.116 60.116 58.519 1.597 RESID 33 (K): CB 31.701 31.701 31.232 0.469 RESID 33 (K): H 8.237 8.237 8.501 -0.264 RESID 34 (T): N 114.544 114.544 114.120 0.424 RESID 34 (T): HA 3.773 3.773 4.058 -0.285 RESID 34 (T): C 177.649 177.649 175.726 1.923 RESID 34 (T): CA 65.749 65.749 64.279 1.470 RESID 34 (T): CB 68.620 68.620 68.453 0.168 RESID 34 (T): H 7.281 7.281 7.510 -0.229 RESID 35 (L): N 117.590 117.590 118.073 -0.483 RESID 35 (L): HA 4.018 4.018 4.321 -0.303 RESID 35 (L): C 175.105 175.105 177.373 -2.268 RESID 35 (L): CA 57.015 57.015 55.680 1.335 RESID 35 (L): CB 44.003 44.003 42.368 1.635 RESID 35 (L): H 6.752 6.752 7.334 -0.582 RESID 36 (T): N 104.865 104.865 107.877 -3.012 RESID 36 (T): HA 3.967 3.967 4.396 -0.429 RESID 36 (T): C 178.094 178.094 175.955 2.139 RESID 36 (T): CA 62.756 62.756 63.477 -0.721 RESID 36 (T): CB 72.343 72.343 70.737 1.606 RESID 36 (T): H 7.675 7.675 7.961 -0.286 RESID 37 (G): N 109.795 109.795 111.115 -1.320 RESID 37 (G): C 179.368 179.368 173.804 5.564 RESID 37 (G): CA 45.559 45.559 45.940 -0.381 RESID 37 (G): H 7.971 7.971 8.535 -0.564 RESID 38 (V): N 122.557 122.557 122.730 -0.173 RESID 38 (V): HA 3.638 3.638 4.315 -0.677 RESID 38 (V): C 177.289 177.289 174.350 2.939 RESID 38 (V): CA 62.437 62.437 60.432 2.005 RESID 38 (V): CB 31.390 31.390 33.491 -2.101 RESID 38 (V): H 7.533 7.533 7.258 0.275 RESID 39 (L): N 127.828 127.828 124.113 3.715 RESID 39 (L): HA 3.994 3.994 4.900 -0.906 RESID 39 (L): CA 54.437 54.437 50.887 3.550 RESID 39 (L): CB 40.557 40.557 40.300 0.257 RESID 39 (L): H 8.634 8.634 8.272 0.362 RESID 40 (P): HA 3.839 3.839 4.622 -0.783 RESID 40 (P): C 174.857 174.857 177.049 -2.192 RESID 40 (P): CA 66.989 66.989 64.657 2.332 RESID 40 (P): CB 32.322 32.322 31.990 0.332 RESID 41 (E): N 114.752 114.752 114.166 0.586 RESID 41 (E): HA 4.071 4.071 4.049 0.022 RESID 41 (E): C 176.350 176.350 177.558 -1.208 RESID 41 (E): CA 58.938 58.938 58.002 0.936 RESID 41 (E): CB 28.824 28.824 28.616 0.208 RESID 41 (E): H 9.746 9.746 8.318 1.428 RESID 42 (R): N 118.145 118.145 117.274 0.871 RESID 42 (R): HA 4.315 4.315 4.472 -0.157 RESID 42 (R): C 177.731 177.731 176.157 1.574 RESID 42 (R): CA 55.448 55.448 56.658 -1.210 RESID 42 (R): CB 31.105 31.105 32.261 -1.156 RESID 42 (R): H 7.938 7.938 7.525 0.413 RESID 43 (Q): N 118.250 118.250 116.007 2.243 RESID 43 (Q): HA 4.251 4.251 4.745 -0.494 RESID 43 (Q): C 176.186 176.186 173.953 2.233 RESID 43 (Q): CA 56.537 56.537 54.090 2.446 RESID 43 (Q): CB 30.992 30.992 32.298 -1.306 RESID 43 (Q): H 7.034 7.034 7.547 -0.513 RESID 44 (K): N 122.693 122.693 118.440 4.253 RESID 44 (K): HA 4.464 4.464 4.684 -0.220 RESID 44 (K): C 178.040 178.040 174.419 3.621 RESID 44 (K): CA 55.552 55.552 54.670 0.882 RESID 44 (K): CB 34.325 34.325 34.806 -0.481 RESID 44 (K): H 8.806 8.806 7.963 0.843 RESID 45 (L): N 124.806 124.806 122.643 2.163 RESID 45 (L): HA 4.943 4.943 4.695 0.248 RESID 45 (L): C 176.506 176.506 177.983 -1.477 RESID 45 (L): CA 53.542 53.542 54.028 -0.486 RESID 45 (L): CB 41.821 41.821 42.059 -0.238 RESID 45 (L): H 8.704 8.704 8.622 0.082 RESID 46 (L): N 124.709 124.709 125.582 -0.873 RESID 46 (L): HA 4.358 4.358 4.079 0.279 RESID 46 (L): C 175.289 175.289 176.503 -1.214 RESID 46 (L): CA 55.759 55.759 56.377 -0.618 RESID 46 (L): CB 42.526 42.526 41.711 0.815 RESID 46 (L): H 8.751 8.751 8.648 0.103 RESID 47 (G): N 109.276 109.276 114.196 -4.920 RESID 47 (G): C 179.057 179.057 172.533 6.524 RESID 47 (G): CA 45.560 45.560 45.326 0.234 RESID 47 (G): H 8.300 8.300 8.104 0.196 RESID 48 (L): N 119.707 119.707 120.449 -0.742 RESID 48 (L): HA 4.590 4.590 4.764 -0.174 RESID 48 (L): C 177.598 177.598 175.134 2.464 RESID 48 (L): CA 53.945 53.945 53.391 0.554 RESID 48 (L): CB 41.414 41.414 46.451 -5.037 RESID 48 (L): H 7.581 7.581 8.101 -0.520 RESID 49 (K): N 124.527 124.527 121.462 3.065 RESID 49 (K): HA 4.852 4.852 4.754 0.098 RESID 49 (K): C 178.059 178.059 175.521 2.538 RESID 49 (K): CA 55.663 55.663 54.941 0.722 RESID 49 (K): CB 37.581 37.581 33.434 4.147 RESID 49 (K): H 8.606 8.606 8.206 0.400 RESID 50 (V): N 119.184 119.184 123.651 -4.467 RESID 50 (V): HA 4.113 4.113 4.441 -0.328 RESID 50 (V): CA 61.865 61.865 60.718 1.147 RESID 50 (V): CB 34.734 34.734 33.672 1.062 RESID 50 (V): H 8.799 8.799 8.450 0.349 RESID 51 (K): N 127.069 127.069 126.930 0.139 RESID 51 (K): HA 3.824 3.824 3.996 -0.172 RESID 51 (K): C 176.418 176.418 176.379 0.039 RESID 51 (K): CA 57.407 57.407 56.996 0.411 RESID 51 (K): CB 30.655 30.655 29.826 0.829 RESID 51 (K): H 9.451 9.451 9.258 0.193 RESID 52 (G): N 102.671 102.671 103.436 -0.765 RESID 52 (G): C 179.392 179.392 174.483 4.909 RESID 52 (G): CA 45.810 45.810 45.073 0.737 RESID 52 (G): H 8.512 8.512 8.507 0.005 RESID 53 (K): N 121.307 121.307 121.091 0.216 RESID 53 (K): HA 4.829 4.829 4.776 0.053 RESID 53 (K): CA 53.616 53.616 53.104 0.512 RESID 53 (K): CB 33.940 33.940 33.353 0.586 RESID 53 (K): H 7.781 7.781 7.890 -0.109 RESID 54 (P): HA 4.376 4.376 4.381 -0.005 RESID 54 (P): C 175.954 175.954 176.044 -0.090 RESID 54 (P): CA 63.817 63.817 62.745 1.072 RESID 54 (P): CB 32.151 32.151 29.852 2.299 RESID 55 (A): N 125.654 125.654 122.841 2.813 RESID 55 (A): HA 4.138 4.138 3.915 0.223 RESID 55 (A): C 175.977 175.977 176.851 -0.874 RESID 55 (A): CA 52.664 52.664 52.592 0.072 RESID 55 (A): CB 20.044 20.044 18.113 1.931 RESID 55 (A): H 8.114 8.114 8.171 -0.057 RESID 56 (E): N 122.313 122.313 121.145 1.168 RESID 56 (E): HA 4.215 4.215 4.051 0.164 RESID 56 (E): C 176.924 176.924 177.844 -0.920 RESID 56 (E): CA 56.089 56.089 56.689 -0.600 RESID 56 (E): CB 31.086 31.086 30.516 0.570 RESID 56 (E): H 8.179 8.179 8.339 -0.160 RESID 57 (N): N 115.140 115.140 120.327 -5.187 RESID 57 (N): HA 4.229 4.229 4.388 -0.159 RESID 57 (N): C 177.457 177.457 176.200 1.257 RESID 57 (N): CA 55.199 55.199 56.664 -1.465 RESID 57 (N): CB 39.227 39.227 38.521 0.706 RESID 57 (N): H 8.504 8.504 8.839 -0.335 RESID 58 (D): N 112.832 112.832 116.454 -3.622 RESID 58 (D): HA 4.488 4.488 4.520 -0.032 RESID 58 (D): C 177.255 177.255 176.272 0.983 RESID 58 (D): CA 53.608 53.608 55.042 -1.435 RESID 58 (D): CB 40.304 40.304 40.728 -0.424 RESID 58 (D): H 8.198 8.198 8.386 -0.188 RESID 59 (V): N 122.073 122.073 120.741 1.332 RESID 59 (V): HA 3.593 3.593 3.928 -0.335 RESID 59 (V): C 177.321 177.321 175.766 1.555 RESID 59 (V): CA 63.840 63.840 63.309 0.531 RESID 59 (V): CB 32.322 32.322 32.568 -0.246 RESID 59 (V): H 7.353 7.353 7.696 -0.343 RESID 60 (K): N 125.064 125.064 125.737 -0.673 RESID 60 (K): HA 4.447 4.447 4.125 0.322 RESID 60 (K): C 174.649 174.649 177.110 -2.461 RESID 60 (K): CA 56.185 56.185 56.825 -0.639 RESID 60 (K): CB 33.105 33.105 32.670 0.435 RESID 60 (K): H 8.339 8.339 8.393 -0.054 RESID 61 (L): N 121.612 121.612 121.082 0.530 RESID 61 (L): HA 3.776 3.776 4.245 -0.469 RESID 61 (L): C 171.906 171.906 179.098 -7.192 RESID 61 (L): CA 57.987 57.987 56.974 1.013 RESID 61 (L): CB 40.832 40.832 40.982 -0.150 RESID 61 (L): H 9.423 9.423 8.501 0.922 RESID 62 (G): N 104.008 104.008 105.127 -1.119 RESID 62 (G): C 177.869 177.869 175.061 2.808 RESID 62 (G): CA 46.772 46.772 46.822 -0.050 RESID 62 (G): H 9.107 9.107 7.624 1.483 RESID 63 (A): N 122.025 122.025 123.342 -1.317 RESID 63 (A): HA 4.273 4.273 4.210 0.063 RESID 63 (A): C 174.499 174.499 178.309 -3.810 RESID 63 (A): CA 53.421 53.421 54.312 -0.891 RESID 63 (A): CB 18.816 18.816 18.796 0.020 RESID 63 (A): H 7.755 7.755 8.022 -0.267 RESID 64 (L): N 115.454 115.454 113.907 1.547 RESID 64 (L): HA 4.068 4.068 4.531 -0.463 RESID 64 (L): C 177.197 177.197 177.732 -0.535 RESID 64 (L): CA 55.567 55.567 55.300 0.267 RESID 64 (L): CB 42.136 42.136 42.345 -0.209 RESID 64 (L): H 7.214 7.214 7.504 -0.290 RESID 65 (K): N 114.830 114.830 118.697 -3.867 RESID 65 (K): HA 3.838 3.838 4.056 -0.218 RESID 65 (K): C 177.061 177.061 176.931 0.130 RESID 65 (K): CA 56.737 56.737 58.600 -1.863 RESID 65 (K): CB 29.307 29.307 33.009 -3.702 RESID 65 (K): H 7.642 7.642 8.024 -0.382 RESID 66 (L): N 119.305 119.305 111.435 7.870 RESID 66 (L): HA 4.163 4.163 4.541 -0.378 RESID 66 (L): C 175.393 175.393 175.718 -0.325 RESID 66 (L): CA 54.847 54.847 54.437 0.410 RESID 66 (L): CB 42.712 42.712 42.815 -0.103 RESID 66 (L): H 8.516 8.516 7.476 1.040 RESID 67 (K): N 121.480 121.480 120.338 1.142 RESID 67 (K): HA 4.497 4.497 4.489 0.008 RESID 67 (K): CA 54.152 54.152 56.116 -1.964 RESID 67 (K): CB 31.999 31.999 31.747 0.252 RESID 67 (K): H 7.955 7.955 8.386 -0.431 RESID 68 (P): HA 4.169 4.169 4.356 -0.187 RESID 68 (P): C 176.609 176.609 177.770 -1.161 RESID 68 (P): CA 64.389 64.389 65.587 -1.198 RESID 68 (P): CB 32.214 32.214 31.987 0.227 RESID 69 (N): N 115.414 115.414 115.730 -0.316 RESID 69 (N): HA 3.962 3.962 4.454 -0.492 RESID 69 (N): C 178.824 178.824 175.805 3.019 RESID 69 (N): CA 55.021 55.021 54.740 0.281 RESID 69 (N): CB 37.047 37.047 37.324 -0.277 RESID 69 (N): H 8.966 8.966 8.450 0.516 RESID 70 (T): N 115.426 115.426 114.406 1.020 RESID 70 (T): HA 3.949 3.949 4.318 -0.369 RESID 70 (T): C 180.592 180.592 174.374 6.218 RESID 70 (T): CA 65.247 65.247 62.794 2.453 RESID 70 (T): CB 70.132 70.132 69.865 0.267 RESID 70 (T): H 7.712 7.712 7.663 0.049 RESID 71 (K): N 124.603 124.603 123.489 1.114 RESID 71 (K): HA 5.179 5.179 4.837 0.342 RESID 71 (K): C 177.157 177.157 175.606 1.551 RESID 71 (K): CA 55.340 55.340 54.981 0.359 RESID 71 (K): CB 33.729 33.729 34.129 -0.400 RESID 71 (K): H 8.284 8.284 8.223 0.061 RESID 72 (I): N 123.505 123.505 119.344 4.161 RESID 72 (I): HA 4.511 4.511 4.518 -0.007 RESID 72 (I): C 178.360 178.360 174.841 3.519 RESID 72 (I): CA 59.636 59.636 59.464 0.172 RESID 72 (I): CB 40.827 40.827 40.897 -0.070 RESID 72 (I): H 9.142 9.142 8.867 0.275 RESID 73 (M): N 123.090 123.090 121.212 1.878 RESID 73 (M): HA 5.122 5.122 4.947 0.175 RESID 73 (M): C 179.095 179.095 175.364 3.731 RESID 73 (M): CA 54.949 54.949 55.047 -0.098 RESID 73 (M): CB 35.143 35.143 35.529 -0.386 RESID 73 (M): H 8.556 8.556 8.849 -0.293 RESID 74 (M): N 124.481 124.481 122.348 2.133 RESID 74 (M): HA 5.288 5.288 4.689 0.599 RESID 74 (M): C 178.476 178.476 175.237 3.239 RESID 74 (M): CA 54.862 54.862 55.209 -0.346 RESID 74 (M): CB 36.294 36.294 33.938 2.356 RESID 74 (M): H 8.924 8.924 8.952 -0.028 RESID 75 (M): N 123.963 123.963 124.853 -0.890 RESID 75 (M): HA 5.093 5.093 4.827 0.266 RESID 75 (M): C 177.842 177.842 174.884 2.958 RESID 75 (M): CA 54.265 54.265 54.469 -0.204 RESID 75 (M): CB 35.566 35.566 33.130 2.436 RESID 75 (M): H 9.112 9.112 8.066 1.046 RESID 76 (G): N 109.773 109.773 111.161 -1.388 RESID 76 (G): C 180.165 180.165 172.566 7.599 RESID 76 (G): CA 45.901 45.901 44.958 0.943 RESID 76 (G): H 8.711 8.711 8.542 0.169 RESID 77 (T): N 113.345 113.345 114.521 -1.176 RESID 77 (T): HA 4.787 4.787 4.750 0.037 RESID 77 (T): C 178.955 178.955 173.098 5.857 RESID 77 (T): CA 60.728 60.728 60.582 0.146 RESID 77 (T): CB 71.481 71.481 71.002 0.479 RESID 77 (T): H 8.280 8.280 8.184 0.096 RESID 78 (R): N 122.844 122.844 122.619 0.225 RESID 78 (R): HA 4.148 4.148 4.348 -0.200 RESID 78 (R): C 177.011 177.011 176.407 0.604 RESID 78 (R): CA 56.881 56.881 55.647 1.234 RESID 78 (R): CB 31.607 31.607 30.775 0.832 RESID 78 (R): H 8.852 8.852 8.591 0.261 RESID 79 (E): N 122.181 122.181 121.650 0.531 RESID 79 (E): HA 4.206 4.206 4.275 -0.069 RESID 79 (E): C 176.784 176.784 176.607 0.177 RESID 79 (E): CA 57.007 57.007 55.802 1.205 RESID 79 (E): CB 30.764 30.764 30.367 0.397 RESID 79 (E): H 8.300 8.300 8.469 -0.169 RESID 80 (E): N 126.965 126.965 121.005 5.960 RESID 80 (E): HA 4.049 4.049 4.237 -0.188 RESID 80 (E): CA 58.328 58.328 56.770 1.558 RESID 80 (E): CB 31.287 31.287 28.710 2.577 RESID 80 (E): H 8.015 8.015 8.519 -0.504 N HA C CA CB H RESID 3 (L): -2.069 0.100 ----- -0.054 0.893 -0.152 RESID 4 (P): ----- -0.135 4.216 0.899 -0.824 ----- RESID 5 (I): 4.395 -0.424 3.527 0.739 1.473 0.520 RESID 6 (I): -1.826 0.309 3.705 -0.965 0.318 0.159 RESID 7 (V): -0.689 0.087 4.223 0.509 -0.559 0.146 RESID 8 (K): -0.444 -0.133 3.962 0.453 -0.379 0.289 RESID 9 (W): -2.208 0.088 0.633 1.022 -1.610 0.343 RESID 10 (G): 1.419 ----- ----- 1.896 ----- 0.203 RESID 11 (G): 4.262 ----- 4.762 0.699 ----- 0.164 RESID 12 (Q): -0.191 0.184 4.818 -0.732 1.908 -0.089 RESID 13 (E): 0.382 -0.336 2.330 0.589 0.040 0.120 RESID 14 (Y): -0.867 -0.258 3.310 0.310 -0.777 0.555 RESID 15 (S): 0.656 -0.524 5.250 1.331 -1.182 0.178 RESID 16 (V): 6.549 -0.188 ----- 1.815 -2.086 0.369 RESID 17 (T): 0.838 0.043 3.762 0.173 1.365 0.481 RESID 18 (T): -6.895 -0.072 5.152 -1.052 -0.049 -1.155 RESID 19 (L): 6.295 -0.179 2.539 1.666 -2.655 1.212 RESID 20 (S): 3.980 -0.245 1.499 0.574 1.595 1.139 RESID 21 (E): -6.535 -0.192 -0.011 -0.194 1.697 -0.461 RESID 22 (D): -1.486 0.075 0.298 -0.037 2.773 -0.049 RESID 23 (D): -0.233 0.216 2.649 -1.412 0.631 -0.908 RESID 24 (T): 1.394 0.756 2.191 -0.618 2.752 2.070 RESID 25 (V): -3.402 -0.363 -2.308 0.566 0.396 -0.785 RESID 26 (L): 0.636 -0.150 -3.648 0.232 0.345 0.363 RESID 27 (D): -1.638 -0.170 ----- 1.723 -0.042 -0.547 RESID 28 (L): 0.594 -0.101 -3.060 1.045 -1.058 -0.135 RESID 29 (K): -0.212 0.622 -6.482 -0.088 2.432 -0.253 RESID 30 (Q): 0.950 -0.092 -4.159 1.137 -0.225 1.215 RESID 31 (F): 0.915 0.013 -3.600 0.786 -0.012 0.281 RESID 32 (L): 0.959 -0.371 -5.916 -0.257 0.403 0.558 RESID 33 (K): 6.335 -0.292 -4.894 1.597 0.469 -0.264 RESID 34 (T): 0.424 -0.285 1.923 1.470 0.168 -0.229 RESID 35 (L): -0.483 -0.303 -2.268 1.335 1.635 -0.582 RESID 36 (T): -3.012 -0.429 2.139 -0.721 1.606 -0.286 RESID 37 (G): -1.320 ----- 5.564 -0.381 ----- -0.564 RESID 38 (V): -0.173 -0.677 2.939 2.005 -2.101 0.275 RESID 39 (L): 3.715 -0.906 ----- 3.550 0.257 0.362 RESID 40 (P): ----- -0.783 -2.192 2.332 0.332 ----- RESID 41 (E): 0.586 0.022 -1.208 0.936 0.208 1.428 RESID 42 (R): 0.871 -0.157 1.574 -1.210 -1.156 0.413 RESID 43 (Q): 2.243 -0.494 2.233 2.446 -1.306 -0.513 RESID 44 (K): 4.253 -0.220 3.621 0.882 -0.481 0.843 RESID 45 (L): 2.163 0.248 -1.477 -0.486 -0.238 0.082 RESID 46 (L): -0.873 0.279 -1.214 -0.618 0.815 0.103 RESID 47 (G): -4.920 ----- 6.524 0.234 ----- 0.196 RESID 48 (L): -0.742 -0.174 2.464 0.554 -5.037 -0.520 RESID 49 (K): 3.065 0.098 2.538 0.722 4.147 0.400 RESID 50 (V): -4.467 -0.328 ----- 1.147 1.062 0.349 RESID 51 (K): 0.139 -0.172 0.039 0.411 0.829 0.193 RESID 52 (G): -0.765 ----- 4.909 0.737 ----- 0.005 RESID 53 (K): 0.216 0.053 ----- 0.512 0.586 -0.109 RESID 54 (P): ----- -0.005 -0.090 1.072 2.299 ----- RESID 55 (A): 2.813 0.223 -0.874 0.072 1.931 -0.057 RESID 56 (E): 1.168 0.164 -0.920 -0.600 0.570 -0.160 RESID 57 (N): -5.187 -0.159 1.257 -1.465 0.706 -0.335 RESID 58 (D): -3.622 -0.032 0.983 -1.435 -0.424 -0.188 RESID 59 (V): 1.332 -0.335 1.555 0.531 -0.246 -0.343 RESID 60 (K): -0.673 0.322 -2.461 -0.639 0.435 -0.054 RESID 61 (L): 0.530 -0.469 -7.192 1.013 -0.150 0.922 RESID 62 (G): -1.119 ----- 2.808 -0.050 ----- 1.483 RESID 63 (A): -1.317 0.063 -3.810 -0.891 0.020 -0.267 RESID 64 (L): 1.547 -0.463 -0.535 0.267 -0.209 -0.290 RESID 65 (K): -3.867 -0.218 0.130 -1.863 -3.702 -0.382 RESID 66 (L): 7.870 -0.378 -0.325 0.410 -0.103 1.040 RESID 67 (K): 1.142 0.008 ----- -1.964 0.252 -0.431 RESID 68 (P): ----- -0.187 -1.161 -1.198 0.227 ----- RESID 69 (N): -0.316 -0.492 3.019 0.281 -0.277 0.516 RESID 70 (T): 1.020 -0.369 6.218 2.453 0.267 0.049 RESID 71 (K): 1.114 0.342 1.551 0.359 -0.400 0.061 RESID 72 (I): 4.161 -0.007 3.519 0.172 -0.070 0.275 RESID 73 (M): 1.878 0.175 3.731 -0.098 -0.386 -0.293 RESID 74 (M): 2.133 0.599 3.239 -0.346 2.356 -0.028 RESID 75 (M): -0.890 0.266 2.958 -0.204 2.436 1.046 RESID 76 (G): -1.388 ----- 7.599 0.943 ----- 0.169 RESID 77 (T): -1.176 0.037 5.857 0.146 0.479 0.096 RESID 78 (R): 0.225 -0.200 0.604 1.234 0.832 0.261 RESID 79 (E): 0.531 -0.069 0.177 1.205 0.397 -0.169 RESID 80 (E): 5.960 -0.188 ----- 1.558 2.577 -0.504 DATA CS_STAT_INFO N RMS: 2.871 ppm Count: 75 Average Difference: -0.351 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 86 Average Difference: 0.060 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 3.439 ppm Count: 70 Average Difference: -1.143 +/- 3.268 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 79 Average Difference: -0.411 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 72 Average Difference: -0.270 +/- 1.462 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 75 Average Difference: -0.131 +/- 0.572 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 124.452 1.562 RESID 2 (A): HA 4.033 4.033 4.739 -0.706 RESID 2 (A): C 176.202 176.202 176.217 -0.015 RESID 2 (A): CA 53.215 53.215 51.407 1.808 RESID 2 (A): CB 19.376 19.376 19.751 -0.375 RESID 2 (A): H 8.410 8.410 8.390 0.020 RESID 3 (L): N 123.255 123.255 125.205 -1.950 RESID 3 (L): HA 4.646 4.646 4.658 -0.012 RESID 3 (L): CA 51.817 51.817 52.364 -0.547 RESID 3 (L): CB 43.557 43.557 42.957 0.600 RESID 3 (L): H 8.271 8.271 8.496 -0.225 RESID 4 (P): HA 4.606 4.606 4.742 -0.136 RESID 4 (P): C 179.796 179.796 175.592 4.204 RESID 4 (P): CA 63.240 63.240 62.346 0.894 RESID 4 (P): CB 32.070 32.070 32.892 -0.822 RESID 5 (I): N 122.161 122.161 117.711 4.450 RESID 5 (I): HA 4.359 4.359 4.782 -0.423 RESID 5 (I): C 179.202 179.202 175.648 3.554 RESID 5 (I): CA 60.833 60.833 60.061 0.772 RESID 5 (I): CB 43.943 43.943 42.488 1.455 RESID 5 (I): H 8.317 8.317 7.789 0.528 RESID 6 (I): N 125.649 125.649 127.800 -2.151 RESID 6 (I): HA 4.921 4.921 4.471 0.450 RESID 6 (I): C 178.393 178.393 175.087 3.306 RESID 6 (I): CA 59.865 59.865 61.025 -1.160 RESID 6 (I): CB 40.264 40.264 39.466 0.798 RESID 6 (I): H 8.408 8.408 8.123 0.285 RESID 7 (V): N 125.741 125.741 126.645 -0.904 RESID 7 (V): HA 4.930 4.930 4.737 0.193 RESID 7 (V): C 178.215 178.215 174.926 3.289 RESID 7 (V): CA 60.363 60.363 60.805 -0.442 RESID 7 (V): CB 34.759 34.759 34.239 0.520 RESID 7 (V): H 9.155 9.155 8.949 0.206 RESID 8 (K): N 128.098 128.098 125.467 2.631 RESID 8 (K): HA 5.232 5.232 5.401 -0.169 RESID 8 (K): C 178.353 178.353 174.460 3.893 RESID 8 (K): CA 55.275 55.275 55.116 0.159 RESID 8 (K): CB 34.935 34.935 35.686 -0.751 RESID 8 (K): H 9.174 9.174 8.811 0.363 RESID 9 (W): N 125.952 125.952 127.516 -1.564 RESID 9 (W): HA 5.185 5.185 5.022 0.163 RESID 9 (W): C 176.432 176.432 175.825 0.607 RESID 9 (W): CA 57.734 57.734 56.601 1.133 RESID 9 (W): CB 31.561 31.561 32.741 -1.180 RESID 9 (W): H 8.844 8.844 8.540 0.304 RESID 10 (G): N 117.044 117.044 117.126 -0.082 RESID 10 (G): CA 47.101 47.101 45.342 1.760 RESID 10 (G): H 8.683 8.683 8.805 -0.122 RESID 11 (G): N 109.364 109.364 105.936 3.428 RESID 11 (G): C 179.353 179.353 174.491 4.862 RESID 11 (G): CA 45.460 45.460 44.756 0.704 RESID 11 (G): H 8.600 8.600 8.261 0.339 RESID 12 (Q): N 119.388 119.388 120.155 -0.767 RESID 12 (Q): HA 4.483 4.483 4.325 0.158 RESID 12 (Q): C 179.098 179.098 175.152 3.946 RESID 12 (Q): CA 54.502 54.502 54.707 -0.205 RESID 12 (Q): CB 32.178 32.178 29.967 2.211 RESID 12 (Q): H 7.865 7.865 7.913 -0.048 RESID 13 (E): N 119.756 119.756 119.919 -0.163 RESID 13 (E): HA 4.880 4.880 5.246 -0.366 RESID 13 (E): C 177.641 177.641 175.248 2.393 RESID 13 (E): CA 55.655 55.655 55.004 0.651 RESID 13 (E): CB 32.306 32.306 32.764 -0.458 RESID 13 (E): H 8.172 8.172 8.062 0.110 RESID 14 (Y): N 122.812 122.812 124.550 -1.738 RESID 14 (Y): HA 4.601 4.601 4.823 -0.222 RESID 14 (Y): C 177.990 177.990 174.818 3.172 RESID 14 (Y): CA 57.246 57.246 56.866 0.380 RESID 14 (Y): CB 40.544 40.544 40.901 -0.357 RESID 14 (Y): H 9.381 9.381 8.951 0.430 RESID 15 (S): N 118.339 118.339 119.013 -0.674 RESID 15 (S): HA 4.747 4.747 5.242 -0.495 RESID 15 (S): C 178.924 178.924 174.164 4.760 RESID 15 (S): CA 58.099 58.099 57.118 0.980 RESID 15 (S): CB 63.394 63.394 64.632 -1.238 RESID 15 (S): H 8.802 8.802 8.709 0.093 RESID 16 (V): N 128.611 128.611 121.172 7.439 RESID 16 (V): HA 4.205 4.205 4.464 -0.259 RESID 16 (V): CA 62.344 62.344 61.095 1.249 RESID 16 (V): CB 32.528 32.528 35.502 -2.974 RESID 16 (V): H 9.005 9.005 8.300 0.705 RESID 17 (T): N 116.170 116.170 115.430 0.740 RESID 17 (T): HA 4.533 4.533 4.488 0.045 RESID 17 (T): C 177.649 177.649 173.876 3.773 RESID 17 (T): CA 62.331 62.331 62.438 -0.107 RESID 17 (T): CB 70.040 70.040 68.833 1.207 RESID 17 (T): H 8.746 8.746 8.349 0.397 RESID 18 (T): N 107.517 107.517 114.326 -6.809 RESID 18 (T): HA 4.173 4.173 4.250 -0.077 RESID 18 (T): C 178.498 178.498 173.407 5.091 RESID 18 (T): CA 61.772 61.772 62.605 -0.834 RESID 18 (T): CB 69.121 69.121 69.131 -0.010 RESID 18 (T): H 6.812 6.812 8.024 -1.212 RESID 19 (L): N 123.019 123.019 116.372 6.647 RESID 19 (L): HA 4.583 4.583 4.766 -0.183 RESID 19 (L): C 177.299 177.299 174.679 2.620 RESID 19 (L): CA 54.180 54.180 52.513 1.667 RESID 19 (L): CB 42.711 42.711 45.141 -2.430 RESID 19 (L): H 8.388 8.388 7.155 1.233 RESID 20 (S): N 117.870 117.870 114.045 3.825 RESID 20 (S): HA 4.863 4.863 5.115 -0.252 RESID 20 (S): C 177.249 177.249 175.730 1.519 RESID 20 (S): CA 56.832 56.832 56.255 0.577 RESID 20 (S): CB 67.845 67.845 66.248 1.597 RESID 20 (S): H 9.714 9.714 8.566 1.148 RESID 21 (E): N 116.130 116.130 121.795 -5.665 RESID 21 (E): HA 3.740 3.740 3.933 -0.193 RESID 21 (E): C 176.555 176.555 176.430 0.125 RESID 21 (E): CA 59.134 59.134 59.316 -0.182 RESID 21 (E): CB 30.854 30.854 28.910 1.944 RESID 21 (E): H 8.491 8.491 9.071 -0.580 RESID 22 (D): N 115.741 115.741 114.109 1.632 RESID 22 (D): HA 4.650 4.650 4.582 0.068 RESID 22 (D): C 176.555 176.555 177.214 -0.659 RESID 22 (D): CA 55.156 55.156 54.668 0.488 RESID 22 (D): CB 42.579 42.579 39.581 2.998 RESID 22 (D): H 7.936 7.936 8.517 -0.581 RESID 23 (D): N 119.945 119.945 120.700 -0.755 RESID 23 (D): HA 4.841 4.841 4.635 0.206 RESID 23 (D): C 178.264 178.264 176.376 1.888 RESID 23 (D): CA 55.223 55.223 56.596 -1.373 RESID 23 (D): CB 42.782 42.782 42.118 0.664 RESID 23 (D): H 7.313 7.313 8.143 -0.830 RESID 24 (T): N 107.918 107.918 107.784 0.134 RESID 24 (T): HA 5.328 5.328 4.485 0.843 RESID 24 (T): C 176.363 176.363 174.115 2.248 RESID 24 (T): CA 60.989 60.989 61.607 -0.618 RESID 24 (T): CB 74.287 74.287 71.031 3.256 RESID 24 (T): H 9.630 9.630 7.618 2.012 RESID 25 (V): N 120.192 120.192 123.564 -3.372 RESID 25 (V): HA 3.334 3.334 3.730 -0.396 RESID 25 (V): C 175.092 175.092 177.292 -2.200 RESID 25 (V): CA 67.626 67.626 66.938 0.688 RESID 25 (V): CB 32.149 32.149 31.806 0.343 RESID 25 (V): H 8.260 8.260 9.142 -0.882 RESID 26 (L): N 119.941 119.941 119.866 0.075 RESID 26 (L): HA 3.872 3.872 4.018 -0.146 RESID 26 (L): C 174.996 174.996 178.579 -3.583 RESID 26 (L): CA 58.592 58.592 58.431 0.161 RESID 26 (L): CB 41.716 41.716 41.408 0.308 RESID 26 (L): H 8.523 8.523 7.961 0.562 RESID 27 (D): N 118.322 118.322 119.918 -1.596 RESID 27 (D): HA 4.273 4.273 4.442 -0.169 RESID 27 (D): CA 58.663 58.663 56.968 1.695 RESID 27 (D): CB 40.931 40.931 40.963 -0.032 RESID 27 (D): H 7.581 7.581 8.131 -0.550 RESID 28 (L): N 122.021 122.021 121.434 0.587 RESID 28 (L): HA 4.083 4.083 4.196 -0.113 RESID 28 (L): C 175.514 175.514 178.557 -3.043 RESID 28 (L): CA 58.772 58.772 57.744 1.028 RESID 28 (L): CB 41.225 41.225 42.301 -1.076 RESID 28 (L): H 7.837 7.837 7.938 -0.101 RESID 29 (K): N 119.086 119.086 119.347 -0.261 RESID 29 (K): HA 4.520 4.520 3.897 0.623 RESID 29 (K): C 172.261 172.261 178.770 -6.509 RESID 29 (K): CA 59.787 59.787 59.867 -0.080 RESID 29 (K): CB 34.297 34.297 31.849 2.448 RESID 29 (K): H 8.467 8.467 8.744 -0.277 RESID 30 (Q): N 119.268 119.268 118.305 0.963 RESID 30 (Q): HA 3.932 3.932 4.026 -0.094 RESID 30 (Q): C 174.240 174.240 178.377 -4.137 RESID 30 (Q): CA 59.663 59.663 58.523 1.140 RESID 30 (Q): CB 27.806 27.806 28.037 -0.231 RESID 30 (Q): H 9.049 9.049 7.830 1.219 RESID 31 (F): N 121.690 121.690 120.800 0.890 RESID 31 (F): HA 4.218 4.218 4.208 0.010 RESID 31 (F): C 173.970 173.970 177.554 -3.584 RESID 31 (F): CA 61.967 61.967 61.108 0.859 RESID 31 (F): CB 39.374 39.374 39.409 -0.035 RESID 31 (F): H 8.039 8.039 7.731 0.308 RESID 32 (L): N 118.232 118.232 117.118 1.114 RESID 32 (L): HA 3.637 3.637 4.015 -0.378 RESID 32 (L): C 172.367 172.367 178.230 -5.863 RESID 32 (L): CA 57.708 57.708 57.937 -0.229 RESID 32 (L): CB 41.270 41.270 40.971 0.299 RESID 32 (L): H 8.776 8.776 8.342 0.434 RESID 33 (K): N 125.920 125.920 120.175 5.745 RESID 33 (K): HA 3.802 3.802 4.043 -0.241 RESID 33 (K): C 173.820 173.820 178.678 -4.858 RESID 33 (K): CA 60.116 60.116 58.786 1.329 RESID 33 (K): CB 31.701 31.701 31.167 0.534 RESID 33 (K): H 8.237 8.237 8.539 -0.302 RESID 34 (T): N 114.544 114.544 112.961 1.583 RESID 34 (T): HA 3.773 3.773 4.056 -0.283 RESID 34 (T): C 177.649 177.649 175.257 2.392 RESID 34 (T): CA 65.749 65.749 64.813 0.936 RESID 34 (T): CB 68.620 68.620 68.578 0.042 RESID 34 (T): H 7.281 7.281 7.488 -0.207 RESID 35 (L): N 117.590 117.590 118.439 -0.849 RESID 35 (L): HA 4.018 4.018 4.238 -0.220 RESID 35 (L): C 175.105 175.105 177.093 -1.988 RESID 35 (L): CA 57.015 57.015 55.736 1.279 RESID 35 (L): CB 44.003 44.003 42.608 1.395 RESID 35 (L): H 6.752 6.752 7.349 -0.597 RESID 36 (T): N 104.865 104.865 106.877 -2.012 RESID 36 (T): HA 3.967 3.967 4.244 -0.277 RESID 36 (T): C 178.094 178.094 175.626 2.468 RESID 36 (T): CA 62.756 62.756 63.201 -0.445 RESID 36 (T): CB 72.343 72.343 70.441 1.902 RESID 36 (T): H 7.675 7.675 8.000 -0.325 RESID 37 (G): N 109.795 109.795 109.896 -0.101 RESID 37 (G): C 179.368 179.368 173.869 5.499 RESID 37 (G): CA 45.559 45.559 45.702 -0.143 RESID 37 (G): H 7.971 7.971 8.279 -0.308 RESID 38 (V): N 122.557 122.557 123.326 -0.769 RESID 38 (V): HA 3.638 3.638 4.216 -0.578 RESID 38 (V): C 177.289 177.289 174.774 2.515 RESID 38 (V): CA 62.437 62.437 61.691 0.746 RESID 38 (V): CB 31.390 31.390 32.091 -0.701 RESID 38 (V): H 7.533 7.533 7.254 0.279 RESID 39 (L): N 127.828 127.828 121.508 6.320 RESID 39 (L): HA 3.994 3.994 4.888 -0.894 RESID 39 (L): CA 54.437 54.437 50.908 3.529 RESID 39 (L): CB 40.557 40.557 40.623 -0.066 RESID 39 (L): H 8.634 8.634 8.364 0.270 RESID 40 (P): HA 3.839 3.839 4.453 -0.614 RESID 40 (P): C 174.857 174.857 177.510 -2.653 RESID 40 (P): CA 66.989 66.989 64.958 2.031 RESID 40 (P): CB 32.322 32.322 31.770 0.552 RESID 41 (E): N 114.752 114.752 116.425 -1.673 RESID 41 (E): HA 4.071 4.071 4.120 -0.049 RESID 41 (E): C 176.350 176.350 177.194 -0.844 RESID 41 (E): CA 58.938 58.938 58.163 0.775 RESID 41 (E): CB 28.824 28.824 28.842 -0.018 RESID 41 (E): H 9.746 9.746 8.408 1.338 RESID 42 (R): N 118.145 118.145 116.769 1.376 RESID 42 (R): HA 4.315 4.315 4.432 -0.117 RESID 42 (R): C 177.731 177.731 176.743 0.988 RESID 42 (R): CA 55.448 55.448 56.190 -0.742 RESID 42 (R): CB 31.105 31.105 31.909 -0.804 RESID 42 (R): H 7.938 7.938 7.470 0.468 RESID 43 (Q): N 118.250 118.250 116.020 2.230 RESID 43 (Q): HA 4.251 4.251 4.632 -0.381 RESID 43 (Q): C 176.186 176.186 173.995 2.191 RESID 43 (Q): CA 56.537 56.537 54.302 2.235 RESID 43 (Q): CB 30.992 30.992 32.092 -1.100 RESID 43 (Q): H 7.034 7.034 7.656 -0.622 RESID 44 (K): N 122.693 122.693 118.811 3.882 RESID 44 (K): HA 4.464 4.464 4.697 -0.233 RESID 44 (K): C 178.040 178.040 174.427 3.613 RESID 44 (K): CA 55.552 55.552 54.523 1.029 RESID 44 (K): CB 34.325 34.325 34.707 -0.382 RESID 44 (K): H 8.806 8.806 8.042 0.764 RESID 45 (L): N 124.806 124.806 122.861 1.945 RESID 45 (L): HA 4.943 4.943 4.704 0.239 RESID 45 (L): C 176.506 176.506 177.988 -1.482 RESID 45 (L): CA 53.542 53.542 54.039 -0.497 RESID 45 (L): CB 41.821 41.821 42.019 -0.198 RESID 45 (L): H 8.704 8.704 8.606 0.098 RESID 46 (L): N 124.709 124.709 125.611 -0.902 RESID 46 (L): HA 4.358 4.358 4.088 0.270 RESID 46 (L): C 175.289 175.289 176.569 -1.280 RESID 46 (L): CA 55.759 55.759 56.425 -0.666 RESID 46 (L): CB 42.526 42.526 41.672 0.854 RESID 46 (L): H 8.751 8.751 8.652 0.099 RESID 47 (G): N 109.276 109.276 113.675 -4.399 RESID 47 (G): C 179.057 179.057 172.548 6.509 RESID 47 (G): CA 45.560 45.560 45.241 0.319 RESID 47 (G): H 8.300 8.300 8.222 0.078 RESID 48 (L): N 119.707 119.707 120.254 -0.547 RESID 48 (L): HA 4.590 4.590 4.740 -0.150 RESID 48 (L): C 177.598 177.598 175.228 2.370 RESID 48 (L): CA 53.945 53.945 53.586 0.359 RESID 48 (L): CB 41.414 41.414 46.437 -5.023 RESID 48 (L): H 7.581 7.581 8.279 -0.698 RESID 49 (K): N 124.527 124.527 120.044 4.483 RESID 49 (K): HA 4.852 4.852 4.763 0.089 RESID 49 (K): C 178.059 178.059 175.343 2.716 RESID 49 (K): CA 55.663 55.663 54.991 0.672 RESID 49 (K): CB 37.581 37.581 33.876 3.705 RESID 49 (K): H 8.606 8.606 8.224 0.382 RESID 50 (V): N 119.184 119.184 123.078 -3.894 RESID 50 (V): HA 4.113 4.113 4.439 -0.326 RESID 50 (V): CA 61.865 61.865 60.630 1.235 RESID 50 (V): CB 34.734 34.734 33.604 1.130 RESID 50 (V): H 8.799 8.799 8.371 0.428 RESID 51 (K): N 127.069 127.069 126.019 1.050 RESID 51 (K): HA 3.824 3.824 3.970 -0.146 RESID 51 (K): C 176.418 176.418 176.307 0.111 RESID 51 (K): CA 57.407 57.407 57.011 0.396 RESID 51 (K): CB 30.655 30.655 30.152 0.503 RESID 51 (K): H 9.451 9.451 9.280 0.171 RESID 52 (G): N 102.671 102.671 103.565 -0.894 RESID 52 (G): C 179.392 179.392 174.619 4.773 RESID 52 (G): CA 45.810 45.810 45.044 0.766 RESID 52 (G): H 8.512 8.512 8.508 0.004 RESID 53 (K): N 121.307 121.307 121.135 0.172 RESID 53 (K): HA 4.829 4.829 4.738 0.091 RESID 53 (K): CA 53.616 53.616 53.113 0.503 RESID 53 (K): CB 33.940 33.940 33.276 0.664 RESID 53 (K): H 7.781 7.781 7.907 -0.126 RESID 54 (P): HA 4.376 4.376 4.350 0.026 RESID 54 (P): C 175.954 175.954 176.156 -0.202 RESID 54 (P): CA 63.817 63.817 62.775 1.042 RESID 54 (P): CB 32.151 32.151 29.740 2.411 RESID 55 (A): N 125.654 125.654 123.232 2.422 RESID 55 (A): HA 4.138 4.138 3.933 0.205 RESID 55 (A): C 175.977 175.977 176.731 -0.754 RESID 55 (A): CA 52.664 52.664 52.651 0.013 RESID 55 (A): CB 20.044 20.044 18.136 1.908 RESID 55 (A): H 8.114 8.114 8.176 -0.062 RESID 56 (E): N 122.313 122.313 121.544 0.769 RESID 56 (E): HA 4.215 4.215 4.090 0.125 RESID 56 (E): C 176.924 176.924 177.768 -0.844 RESID 56 (E): CA 56.089 56.089 56.249 -0.160 RESID 56 (E): CB 31.086 31.086 30.686 0.400 RESID 56 (E): H 8.179 8.179 8.369 -0.190 RESID 57 (N): N 115.140 115.140 121.156 -6.016 RESID 57 (N): HA 4.229 4.229 4.391 -0.162 RESID 57 (N): C 177.457 177.457 176.676 0.781 RESID 57 (N): CA 55.199 55.199 56.345 -1.146 RESID 57 (N): CB 39.227 39.227 38.428 0.799 RESID 57 (N): H 8.504 8.504 8.874 -0.370 RESID 58 (D): N 112.832 112.832 116.217 -3.385 RESID 58 (D): HA 4.488 4.488 4.571 -0.083 RESID 58 (D): C 177.255 177.255 175.978 1.277 RESID 58 (D): CA 53.608 53.608 54.143 -0.535 RESID 58 (D): CB 40.304 40.304 40.997 -0.693 RESID 58 (D): H 8.198 8.198 8.355 -0.157 RESID 59 (V): N 122.073 122.073 120.896 1.177 RESID 59 (V): HA 3.593 3.593 4.035 -0.442 RESID 59 (V): C 177.321 177.321 175.423 1.898 RESID 59 (V): CA 63.840 63.840 61.437 2.403 RESID 59 (V): CB 32.322 32.322 32.873 -0.551 RESID 59 (V): H 7.353 7.353 7.810 -0.457 RESID 60 (K): N 125.064 125.064 126.327 -1.263 RESID 60 (K): HA 4.447 4.447 4.181 0.266 RESID 60 (K): C 174.649 174.649 177.271 -2.622 RESID 60 (K): CA 56.185 56.185 56.680 -0.495 RESID 60 (K): CB 33.105 33.105 32.945 0.160 RESID 60 (K): H 8.339 8.339 8.244 0.095 RESID 61 (L): N 121.612 121.612 121.315 0.297 RESID 61 (L): HA 3.776 3.776 4.238 -0.462 RESID 61 (L): C 171.906 171.906 179.012 -7.106 RESID 61 (L): CA 57.987 57.987 56.993 0.994 RESID 61 (L): CB 40.832 40.832 40.980 -0.148 RESID 61 (L): H 9.423 9.423 8.495 0.928 RESID 62 (G): N 104.008 104.008 105.129 -1.121 RESID 62 (G): C 177.869 177.869 175.051 2.818 RESID 62 (G): CA 46.772 46.772 46.822 -0.050 RESID 62 (G): H 9.107 9.107 7.619 1.488 RESID 63 (A): N 122.025 122.025 123.308 -1.283 RESID 63 (A): HA 4.273 4.273 4.213 0.060 RESID 63 (A): C 174.499 174.499 178.320 -3.821 RESID 63 (A): CA 53.421 53.421 54.310 -0.889 RESID 63 (A): CB 18.816 18.816 18.800 0.016 RESID 63 (A): H 7.755 7.755 8.026 -0.271 RESID 64 (L): N 115.454 115.454 113.850 1.604 RESID 64 (L): HA 4.068 4.068 4.536 -0.468 RESID 64 (L): C 177.197 177.197 177.682 -0.485 RESID 64 (L): CA 55.567 55.567 55.314 0.253 RESID 64 (L): CB 42.136 42.136 42.322 -0.186 RESID 64 (L): H 7.214 7.214 7.506 -0.292 RESID 65 (K): N 114.830 114.830 118.506 -3.676 RESID 65 (K): HA 3.838 3.838 4.064 -0.226 RESID 65 (K): C 177.061 177.061 176.936 0.125 RESID 65 (K): CA 56.737 56.737 58.545 -1.808 RESID 65 (K): CB 29.307 29.307 33.063 -3.756 RESID 65 (K): H 7.642 7.642 8.012 -0.370 RESID 66 (L): N 119.305 119.305 111.469 7.836 RESID 66 (L): HA 4.163 4.163 4.550 -0.387 RESID 66 (L): C 175.393 175.393 175.744 -0.351 RESID 66 (L): CA 54.847 54.847 54.457 0.390 RESID 66 (L): CB 42.712 42.712 42.813 -0.101 RESID 66 (L): H 8.516 8.516 7.474 1.042 RESID 67 (K): N 121.480 121.480 120.465 1.015 RESID 67 (K): HA 4.497 4.497 4.478 0.019 RESID 67 (K): CA 54.152 54.152 56.127 -1.975 RESID 67 (K): CB 31.999 31.999 31.733 0.266 RESID 67 (K): H 7.955 7.955 8.390 -0.435 RESID 68 (P): HA 4.169 4.169 4.393 -0.224 RESID 68 (P): C 176.609 176.609 177.930 -1.321 RESID 68 (P): CA 64.389 64.389 65.612 -1.223 RESID 68 (P): CB 32.214 32.214 32.075 0.139 RESID 69 (N): N 115.414 115.414 116.628 -1.214 RESID 69 (N): HA 3.962 3.962 4.445 -0.483 RESID 69 (N): C 178.824 178.824 175.383 3.441 RESID 69 (N): CA 55.021 55.021 54.923 0.098 RESID 69 (N): CB 37.047 37.047 37.886 -0.839 RESID 69 (N): H 8.966 8.966 8.341 0.625 RESID 70 (T): N 115.426 115.426 113.725 1.701 RESID 70 (T): HA 3.949 3.949 4.388 -0.439 RESID 70 (T): C 180.592 180.592 174.264 6.328 RESID 70 (T): CA 65.247 65.247 62.777 2.470 RESID 70 (T): CB 70.132 70.132 70.148 -0.016 RESID 70 (T): H 7.712 7.712 7.612 0.100 RESID 71 (K): N 124.603 124.603 123.729 0.874 RESID 71 (K): HA 5.179 5.179 4.949 0.230 RESID 71 (K): C 177.157 177.157 176.017 1.140 RESID 71 (K): CA 55.340 55.340 54.803 0.536 RESID 71 (K): CB 33.729 33.729 34.187 -0.458 RESID 71 (K): H 8.284 8.284 8.302 -0.018 RESID 72 (I): N 123.505 123.505 119.358 4.147 RESID 72 (I): HA 4.511 4.511 4.517 -0.006 RESID 72 (I): C 178.360 178.360 174.769 3.591 RESID 72 (I): CA 59.636 59.636 59.449 0.187 RESID 72 (I): CB 40.827 40.827 40.865 -0.038 RESID 72 (I): H 9.142 9.142 8.874 0.268 RESID 73 (M): N 123.090 123.090 120.981 2.109 RESID 73 (M): HA 5.122 5.122 4.924 0.198 RESID 73 (M): C 179.095 179.095 175.287 3.808 RESID 73 (M): CA 54.949 54.949 54.946 0.003 RESID 73 (M): CB 35.143 35.143 35.705 -0.562 RESID 73 (M): H 8.556 8.556 8.783 -0.227 RESID 74 (M): N 124.481 124.481 122.256 2.225 RESID 74 (M): HA 5.288 5.288 4.719 0.569 RESID 74 (M): C 178.476 178.476 175.376 3.100 RESID 74 (M): CA 54.862 54.862 55.260 -0.398 RESID 74 (M): CB 36.294 36.294 33.897 2.397 RESID 74 (M): H 8.924 8.924 8.941 -0.017 RESID 75 (M): N 123.963 123.963 124.893 -0.930 RESID 75 (M): HA 5.093 5.093 4.849 0.244 RESID 75 (M): C 177.842 177.842 175.003 2.839 RESID 75 (M): CA 54.265 54.265 54.520 -0.255 RESID 75 (M): CB 35.566 35.566 33.015 2.551 RESID 75 (M): H 9.112 9.112 8.095 1.017 RESID 76 (G): N 109.773 109.773 111.513 -1.740 RESID 76 (G): C 180.165 180.165 172.748 7.417 RESID 76 (G): CA 45.901 45.901 45.038 0.863 RESID 76 (G): H 8.711 8.711 8.408 0.303 RESID 77 (T): N 113.345 113.345 114.506 -1.161 RESID 77 (T): HA 4.787 4.787 4.693 0.094 RESID 77 (T): C 178.955 178.955 174.229 4.726 RESID 77 (T): CA 60.728 60.728 60.372 0.356 RESID 77 (T): CB 71.481 71.481 71.040 0.441 RESID 77 (T): H 8.280 8.280 8.225 0.055 RESID 78 (R): N 122.844 122.844 122.965 -0.121 RESID 78 (R): HA 4.148 4.148 4.210 -0.062 RESID 78 (R): C 177.011 177.011 175.605 1.406 RESID 78 (R): CA 56.881 56.881 56.848 0.033 RESID 78 (R): CB 31.607 31.607 30.596 1.011 RESID 78 (R): H 8.852 8.852 8.561 0.291 RESID 79 (E): N 122.181 122.181 119.715 2.466 RESID 79 (E): HA 4.206 4.206 4.527 -0.321 RESID 79 (E): C 176.784 176.784 174.992 1.792 RESID 79 (E): CA 57.007 57.007 55.119 1.888 RESID 79 (E): CB 30.764 30.764 31.722 -0.958 RESID 79 (E): H 8.300 8.300 8.603 -0.303 RESID 80 (E): N 126.965 126.965 120.710 6.255 RESID 80 (E): HA 4.049 4.049 4.536 -0.487 RESID 80 (E): CA 58.328 58.328 55.901 2.427 RESID 80 (E): CB 31.287 31.287 29.867 1.420 RESID 80 (E): H 8.015 8.015 8.670 -0.655 N HA C CA CB H RESID 3 (L): -1.950 -0.012 ----- -0.547 0.600 -0.225 RESID 4 (P): ----- -0.136 4.204 0.894 -0.822 ----- RESID 5 (I): 4.450 -0.423 3.554 0.772 1.455 0.528 RESID 6 (I): -2.151 0.450 3.306 -1.160 0.798 0.285 RESID 7 (V): -0.904 0.193 3.289 -0.442 0.520 0.206 RESID 8 (K): 2.631 -0.169 3.893 0.159 -0.751 0.363 RESID 9 (W): -1.564 0.163 0.607 1.133 -1.180 0.304 RESID 10 (G): -0.082 ----- ----- 1.760 ----- -0.122 RESID 11 (G): 3.428 ----- 4.862 0.704 ----- 0.339 RESID 12 (Q): -0.767 0.158 3.946 -0.205 2.211 -0.048 RESID 13 (E): -0.163 -0.366 2.393 0.651 -0.458 0.110 RESID 14 (Y): -1.738 -0.222 3.172 0.380 -0.357 0.430 RESID 15 (S): -0.674 -0.495 4.760 0.980 -1.238 0.093 RESID 16 (V): 7.439 -0.259 ----- 1.249 -2.974 0.705 RESID 17 (T): 0.740 0.045 3.773 -0.107 1.207 0.397 RESID 18 (T): -6.809 -0.077 5.091 -0.834 -0.010 -1.212 RESID 19 (L): 6.647 -0.183 2.620 1.667 -2.430 1.233 RESID 20 (S): 3.825 -0.252 1.519 0.577 1.597 1.148 RESID 21 (E): -5.665 -0.193 0.125 -0.182 1.944 -0.580 RESID 22 (D): 1.632 0.068 -0.659 0.488 2.998 -0.581 RESID 23 (D): -0.755 0.206 1.888 -1.373 0.664 -0.830 RESID 24 (T): 0.134 0.843 2.248 -0.618 3.256 2.012 RESID 25 (V): -3.372 -0.396 -2.200 0.688 0.343 -0.882 RESID 26 (L): 0.075 -0.146 -3.583 0.161 0.308 0.562 RESID 27 (D): -1.596 -0.169 ----- 1.695 -0.032 -0.550 RESID 28 (L): 0.587 -0.113 -3.043 1.028 -1.076 -0.101 RESID 29 (K): -0.261 0.623 -6.509 -0.080 2.448 -0.277 RESID 30 (Q): 0.963 -0.094 -4.137 1.140 -0.231 1.219 RESID 31 (F): 0.890 0.010 -3.584 0.859 -0.035 0.308 RESID 32 (L): 1.114 -0.378 -5.863 -0.229 0.299 0.434 RESID 33 (K): 5.745 -0.241 -4.858 1.329 0.534 -0.302 RESID 34 (T): 1.583 -0.283 2.392 0.936 0.042 -0.207 RESID 35 (L): -0.849 -0.220 -1.988 1.279 1.395 -0.597 RESID 36 (T): -2.012 -0.277 2.468 -0.445 1.902 -0.325 RESID 37 (G): -0.101 ----- 5.499 -0.143 ----- -0.308 RESID 38 (V): -0.769 -0.578 2.515 0.746 -0.701 0.279 RESID 39 (L): 6.320 -0.894 ----- 3.529 -0.066 0.270 RESID 40 (P): ----- -0.614 -2.653 2.031 0.552 ----- RESID 41 (E): -1.673 -0.049 -0.844 0.775 -0.018 1.338 RESID 42 (R): 1.376 -0.117 0.988 -0.742 -0.804 0.468 RESID 43 (Q): 2.230 -0.381 2.191 2.235 -1.100 -0.622 RESID 44 (K): 3.882 -0.233 3.613 1.029 -0.382 0.764 RESID 45 (L): 1.945 0.239 -1.482 -0.497 -0.198 0.098 RESID 46 (L): -0.902 0.270 -1.280 -0.666 0.854 0.099 RESID 47 (G): -4.399 ----- 6.509 0.319 ----- 0.078 RESID 48 (L): -0.547 -0.150 2.370 0.359 -5.023 -0.698 RESID 49 (K): 4.483 0.089 2.716 0.672 3.705 0.382 RESID 50 (V): -3.894 -0.326 ----- 1.235 1.130 0.428 RESID 51 (K): 1.050 -0.146 0.111 0.396 0.503 0.171 RESID 52 (G): -0.894 ----- 4.773 0.766 ----- 0.004 RESID 53 (K): 0.172 0.091 ----- 0.503 0.664 -0.126 RESID 54 (P): ----- 0.026 -0.202 1.042 2.411 ----- RESID 55 (A): 2.422 0.205 -0.754 0.013 1.908 -0.062 RESID 56 (E): 0.769 0.125 -0.844 -0.160 0.400 -0.190 RESID 57 (N): -6.016 -0.162 0.781 -1.146 0.799 -0.370 RESID 58 (D): -3.385 -0.083 1.277 -0.535 -0.693 -0.157 RESID 59 (V): 1.177 -0.442 1.898 2.403 -0.551 -0.457 RESID 60 (K): -1.263 0.266 -2.622 -0.495 0.160 0.095 RESID 61 (L): 0.297 -0.462 -7.106 0.994 -0.148 0.928 RESID 62 (G): -1.121 ----- 2.818 -0.050 ----- 1.488 RESID 63 (A): -1.283 0.060 -3.821 -0.889 0.016 -0.271 RESID 64 (L): 1.604 -0.468 -0.485 0.253 -0.186 -0.292 RESID 65 (K): -3.676 -0.226 0.125 -1.808 -3.756 -0.370 RESID 66 (L): 7.836 -0.387 -0.351 0.390 -0.101 1.042 RESID 67 (K): 1.015 0.019 ----- -1.975 0.266 -0.435 RESID 68 (P): ----- -0.224 -1.321 -1.223 0.139 ----- RESID 69 (N): -1.214 -0.483 3.441 0.098 -0.839 0.625 RESID 70 (T): 1.701 -0.439 6.328 2.470 -0.016 0.100 RESID 71 (K): 0.874 0.230 1.140 0.536 -0.458 -0.018 RESID 72 (I): 4.147 -0.006 3.591 0.187 -0.038 0.268 RESID 73 (M): 2.109 0.198 3.808 0.003 -0.562 -0.227 RESID 74 (M): 2.225 0.569 3.100 -0.398 2.397 -0.017 RESID 75 (M): -0.930 0.244 2.839 -0.255 2.551 1.017 RESID 76 (G): -1.740 ----- 7.417 0.863 ----- 0.303 RESID 77 (T): -1.161 0.094 4.726 0.356 0.441 0.055 RESID 78 (R): -0.121 -0.062 1.406 0.033 1.011 0.291 RESID 79 (E): 2.466 -0.321 1.792 1.888 -0.958 -0.303 RESID 80 (E): 6.255 -0.487 ----- 2.427 1.420 -0.655 DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 75 Average Difference: -0.445 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 86 Average Difference: 0.069 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 3.363 ppm Count: 70 Average Difference: -1.110 +/- 3.198 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 79 Average Difference: -0.426 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 72 Average Difference: -0.240 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 75 Average Difference: -0.118 +/- 0.588 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 123.532 2.482 RESID 2 (A): HA 4.033 4.033 4.483 -0.450 RESID 2 (A): C 176.202 176.202 175.892 0.310 RESID 2 (A): CA 53.215 53.215 51.283 1.932 RESID 2 (A): CB 19.376 19.376 19.916 -0.540 RESID 2 (A): H 8.410 8.410 8.307 0.103 RESID 3 (L): N 123.255 123.255 123.003 0.252 RESID 3 (L): HA 4.646 4.646 4.744 -0.098 RESID 3 (L): CA 51.817 51.817 51.840 -0.023 RESID 3 (L): CB 43.557 43.557 43.305 0.252 RESID 3 (L): H 8.271 8.271 8.192 0.079 RESID 4 (P): HA 4.606 4.606 4.752 -0.146 RESID 4 (P): C 179.796 179.796 175.641 4.155 RESID 4 (P): CA 63.240 63.240 62.218 1.022 RESID 4 (P): CB 32.070 32.070 32.825 -0.755 RESID 5 (I): N 122.161 122.161 118.533 3.628 RESID 5 (I): HA 4.359 4.359 4.715 -0.356 RESID 5 (I): C 179.202 179.202 175.434 3.768 RESID 5 (I): CA 60.833 60.833 59.830 1.003 RESID 5 (I): CB 43.943 43.943 42.351 1.592 RESID 5 (I): H 8.317 8.317 7.825 0.492 RESID 6 (I): N 125.649 125.649 128.281 -2.632 RESID 6 (I): HA 4.921 4.921 4.409 0.512 RESID 6 (I): C 178.393 178.393 174.944 3.449 RESID 6 (I): CA 59.865 59.865 61.137 -1.272 RESID 6 (I): CB 40.264 40.264 39.408 0.856 RESID 6 (I): H 8.408 8.408 8.123 0.285 RESID 7 (V): N 125.741 125.741 127.461 -1.720 RESID 7 (V): HA 4.930 4.930 4.712 0.218 RESID 7 (V): C 178.215 178.215 174.942 3.273 RESID 7 (V): CA 60.363 60.363 60.126 0.237 RESID 7 (V): CB 34.759 34.759 34.032 0.727 RESID 7 (V): H 9.155 9.155 8.974 0.181 RESID 8 (K): N 128.098 128.098 125.865 2.233 RESID 8 (K): HA 5.232 5.232 5.433 -0.201 RESID 8 (K): C 178.353 178.353 174.383 3.970 RESID 8 (K): CA 55.275 55.275 55.168 0.107 RESID 8 (K): CB 34.935 34.935 35.394 -0.459 RESID 8 (K): H 9.174 9.174 8.885 0.289 RESID 9 (W): N 125.952 125.952 128.249 -2.297 RESID 9 (W): HA 5.185 5.185 5.082 0.103 RESID 9 (W): C 176.432 176.432 175.825 0.607 RESID 9 (W): CA 57.734 57.734 56.352 1.382 RESID 9 (W): CB 31.561 31.561 33.014 -1.453 RESID 9 (W): H 8.844 8.844 8.951 -0.107 RESID 10 (G): N 117.044 117.044 115.486 1.558 RESID 10 (G): CA 47.101 47.101 45.549 1.552 RESID 10 (G): H 8.683 8.683 8.931 -0.248 RESID 11 (G): N 109.364 109.364 105.490 3.874 RESID 11 (G): C 179.353 179.353 174.945 4.408 RESID 11 (G): CA 45.460 45.460 45.023 0.437 RESID 11 (G): H 8.600 8.600 8.347 0.253 RESID 12 (Q): N 119.388 119.388 120.509 -1.121 RESID 12 (Q): HA 4.483 4.483 4.274 0.209 RESID 12 (Q): C 179.098 179.098 174.946 4.152 RESID 12 (Q): CA 54.502 54.502 54.760 -0.258 RESID 12 (Q): CB 32.178 32.178 29.801 2.377 RESID 12 (Q): H 7.865 7.865 7.909 -0.044 RESID 13 (E): N 119.756 119.756 121.294 -1.538 RESID 13 (E): HA 4.880 4.880 5.248 -0.368 RESID 13 (E): C 177.641 177.641 175.464 2.177 RESID 13 (E): CA 55.655 55.655 54.843 0.812 RESID 13 (E): CB 32.306 32.306 32.132 0.174 RESID 13 (E): H 8.172 8.172 8.214 -0.042 RESID 14 (Y): N 122.812 122.812 124.840 -2.028 RESID 14 (Y): HA 4.601 4.601 4.862 -0.261 RESID 14 (Y): C 177.990 177.990 174.943 3.047 RESID 14 (Y): CA 57.246 57.246 56.698 0.548 RESID 14 (Y): CB 40.544 40.544 40.719 -0.175 RESID 14 (Y): H 9.381 9.381 8.915 0.466 RESID 15 (S): N 118.339 118.339 118.675 -0.336 RESID 15 (S): HA 4.747 4.747 5.420 -0.673 RESID 15 (S): C 178.924 178.924 173.682 5.242 RESID 15 (S): CA 58.099 58.099 57.231 0.868 RESID 15 (S): CB 63.394 63.394 64.892 -1.498 RESID 15 (S): H 8.802 8.802 8.637 0.165 RESID 16 (V): N 128.611 128.611 121.642 6.969 RESID 16 (V): HA 4.205 4.205 4.471 -0.266 RESID 16 (V): CA 62.344 62.344 60.357 1.987 RESID 16 (V): CB 32.528 32.528 34.979 -2.451 RESID 16 (V): H 9.005 9.005 8.548 0.457 RESID 17 (T): N 116.170 116.170 114.166 2.004 RESID 17 (T): HA 4.533 4.533 4.530 0.003 RESID 17 (T): C 177.649 177.649 173.850 3.799 RESID 17 (T): CA 62.331 62.331 62.362 -0.031 RESID 17 (T): CB 70.040 70.040 68.740 1.300 RESID 17 (T): H 8.746 8.746 8.392 0.354 RESID 18 (T): N 107.517 107.517 113.911 -6.394 RESID 18 (T): HA 4.173 4.173 4.260 -0.087 RESID 18 (T): C 178.498 178.498 173.597 4.901 RESID 18 (T): CA 61.772 61.772 62.224 -0.452 RESID 18 (T): CB 69.121 69.121 68.910 0.211 RESID 18 (T): H 6.812 6.812 8.107 -1.295 RESID 19 (L): N 123.019 123.019 117.674 5.345 RESID 19 (L): HA 4.583 4.583 4.782 -0.199 RESID 19 (L): C 177.299 177.299 174.663 2.636 RESID 19 (L): CA 54.180 54.180 52.627 1.553 RESID 19 (L): CB 42.711 42.711 44.922 -2.211 RESID 19 (L): H 8.388 8.388 7.340 1.048 RESID 20 (S): N 117.870 117.870 112.943 4.927 RESID 20 (S): HA 4.863 4.863 5.110 -0.247 RESID 20 (S): C 177.249 177.249 175.543 1.706 RESID 20 (S): CA 56.832 56.832 56.236 0.596 RESID 20 (S): CB 67.845 67.845 66.367 1.478 RESID 20 (S): H 9.714 9.714 8.128 1.586 RESID 21 (E): N 116.130 116.130 122.292 -6.162 RESID 21 (E): HA 3.740 3.740 3.920 -0.180 RESID 21 (E): C 176.555 176.555 176.616 -0.061 RESID 21 (E): CA 59.134 59.134 59.491 -0.357 RESID 21 (E): CB 30.854 30.854 29.247 1.607 RESID 21 (E): H 8.491 8.491 8.944 -0.453 RESID 22 (D): N 115.741 115.741 115.946 -0.205 RESID 22 (D): HA 4.650 4.650 4.518 0.132 RESID 22 (D): C 176.555 176.555 176.319 0.236 RESID 22 (D): CA 55.156 55.156 55.029 0.127 RESID 22 (D): CB 42.579 42.579 40.634 1.945 RESID 22 (D): H 7.936 7.936 7.682 0.254 RESID 23 (D): N 119.945 119.945 120.029 -0.084 RESID 23 (D): HA 4.841 4.841 4.618 0.223 RESID 23 (D): C 178.264 178.264 175.671 2.593 RESID 23 (D): CA 55.223 55.223 56.130 -0.907 RESID 23 (D): CB 42.782 42.782 43.159 -0.377 RESID 23 (D): H 7.313 7.313 8.211 -0.898 RESID 24 (T): N 107.918 107.918 106.358 1.560 RESID 24 (T): HA 5.328 5.328 4.572 0.756 RESID 24 (T): C 176.363 176.363 174.168 2.195 RESID 24 (T): CA 60.989 60.989 61.589 -0.600 RESID 24 (T): CB 74.287 74.287 71.079 3.208 RESID 24 (T): H 9.630 9.630 7.456 2.174 RESID 25 (V): N 120.192 120.192 123.423 -3.231 RESID 25 (V): HA 3.334 3.334 3.624 -0.290 RESID 25 (V): C 175.092 175.092 177.190 -2.098 RESID 25 (V): CA 67.626 67.626 67.359 0.267 RESID 25 (V): CB 32.149 32.149 32.068 0.081 RESID 25 (V): H 8.260 8.260 8.928 -0.668 RESID 26 (L): N 119.941 119.941 118.749 1.192 RESID 26 (L): HA 3.872 3.872 4.120 -0.248 RESID 26 (L): C 174.996 174.996 178.462 -3.466 RESID 26 (L): CA 58.592 58.592 57.695 0.897 RESID 26 (L): CB 41.716 41.716 41.427 0.289 RESID 26 (L): H 8.523 8.523 8.107 0.416 RESID 27 (D): N 118.322 118.322 119.976 -1.654 RESID 27 (D): HA 4.273 4.273 4.441 -0.168 RESID 27 (D): CA 58.663 58.663 57.100 1.563 RESID 27 (D): CB 40.931 40.931 41.088 -0.157 RESID 27 (D): H 7.581 7.581 8.085 -0.504 RESID 28 (L): N 122.021 122.021 121.406 0.615 RESID 28 (L): HA 4.083 4.083 4.195 -0.112 RESID 28 (L): C 175.514 175.514 178.665 -3.151 RESID 28 (L): CA 58.772 58.772 57.661 1.111 RESID 28 (L): CB 41.225 41.225 42.283 -1.058 RESID 28 (L): H 7.837 7.837 7.876 -0.039 RESID 29 (K): N 119.086 119.086 118.726 0.360 RESID 29 (K): HA 4.520 4.520 3.924 0.596 RESID 29 (K): C 172.261 172.261 178.779 -6.518 RESID 29 (K): CA 59.787 59.787 59.916 -0.129 RESID 29 (K): CB 34.297 34.297 31.761 2.536 RESID 29 (K): H 8.467 8.467 8.710 -0.243 RESID 30 (Q): N 119.268 119.268 118.299 0.969 RESID 30 (Q): HA 3.932 3.932 4.037 -0.105 RESID 30 (Q): C 174.240 174.240 178.409 -4.169 RESID 30 (Q): CA 59.663 59.663 58.496 1.167 RESID 30 (Q): CB 27.806 27.806 28.029 -0.223 RESID 30 (Q): H 9.049 9.049 7.840 1.209 RESID 31 (F): N 121.690 121.690 120.863 0.827 RESID 31 (F): HA 4.218 4.218 4.222 -0.004 RESID 31 (F): C 173.970 173.970 177.530 -3.560 RESID 31 (F): CA 61.967 61.967 61.109 0.858 RESID 31 (F): CB 39.374 39.374 39.422 -0.049 RESID 31 (F): H 8.039 8.039 7.778 0.261 RESID 32 (L): N 118.232 118.232 117.283 0.949 RESID 32 (L): HA 3.637 3.637 3.977 -0.340 RESID 32 (L): C 172.367 172.367 178.315 -5.948 RESID 32 (L): CA 57.708 57.708 58.027 -0.319 RESID 32 (L): CB 41.270 41.270 40.983 0.287 RESID 32 (L): H 8.776 8.776 8.467 0.309 RESID 33 (K): N 125.920 125.920 119.376 6.544 RESID 33 (K): HA 3.802 3.802 4.071 -0.269 RESID 33 (K): C 173.820 173.820 178.646 -4.826 RESID 33 (K): CA 60.116 60.116 58.450 1.665 RESID 33 (K): CB 31.701 31.701 31.220 0.482 RESID 33 (K): H 8.237 8.237 8.511 -0.274 RESID 34 (T): N 114.544 114.544 114.161 0.383 RESID 34 (T): HA 3.773 3.773 4.041 -0.268 RESID 34 (T): C 177.649 177.649 175.755 1.894 RESID 34 (T): CA 65.749 65.749 64.331 1.418 RESID 34 (T): CB 68.620 68.620 68.410 0.210 RESID 34 (T): H 7.281 7.281 7.490 -0.209 RESID 35 (L): N 117.590 117.590 117.901 -0.311 RESID 35 (L): HA 4.018 4.018 4.310 -0.292 RESID 35 (L): C 175.105 175.105 177.378 -2.273 RESID 35 (L): CA 57.015 57.015 55.699 1.316 RESID 35 (L): CB 44.003 44.003 42.301 1.702 RESID 35 (L): H 6.752 6.752 7.239 -0.487 RESID 36 (T): N 104.865 104.865 107.413 -2.548 RESID 36 (T): HA 3.967 3.967 4.234 -0.267 RESID 36 (T): C 178.094 178.094 176.182 1.912 RESID 36 (T): CA 62.756 62.756 63.127 -0.371 RESID 36 (T): CB 72.343 72.343 70.652 1.691 RESID 36 (T): H 7.675 7.675 7.755 -0.080 RESID 37 (G): N 109.795 109.795 111.188 -1.393 RESID 37 (G): C 179.368 179.368 173.271 6.097 RESID 37 (G): CA 45.559 45.559 45.996 -0.437 RESID 37 (G): H 7.971 7.971 8.547 -0.576 RESID 38 (V): N 122.557 122.557 122.010 0.547 RESID 38 (V): HA 3.638 3.638 4.290 -0.652 RESID 38 (V): C 177.289 177.289 174.290 2.999 RESID 38 (V): CA 62.437 62.437 60.524 1.913 RESID 38 (V): CB 31.390 31.390 33.744 -2.354 RESID 38 (V): H 7.533 7.533 7.102 0.431 RESID 39 (L): N 127.828 127.828 123.397 4.431 RESID 39 (L): HA 3.994 3.994 4.829 -0.835 RESID 39 (L): CA 54.437 54.437 51.067 3.370 RESID 39 (L): CB 40.557 40.557 40.033 0.524 RESID 39 (L): H 8.634 8.634 8.257 0.377 RESID 40 (P): HA 3.839 3.839 4.564 -0.725 RESID 40 (P): C 174.857 174.857 177.638 -2.781 RESID 40 (P): CA 66.989 66.989 64.820 2.169 RESID 40 (P): CB 32.322 32.322 32.031 0.291 RESID 41 (E): N 114.752 114.752 116.419 -1.667 RESID 41 (E): HA 4.071 4.071 4.114 -0.043 RESID 41 (E): C 176.350 176.350 177.819 -1.469 RESID 41 (E): CA 58.938 58.938 58.236 0.702 RESID 41 (E): CB 28.824 28.824 28.701 0.123 RESID 41 (E): H 9.746 9.746 8.692 1.054 RESID 42 (R): N 118.145 118.145 117.055 1.090 RESID 42 (R): HA 4.315 4.315 4.409 -0.094 RESID 42 (R): C 177.731 177.731 176.161 1.570 RESID 42 (R): CA 55.448 55.448 56.565 -1.117 RESID 42 (R): CB 31.105 31.105 31.817 -0.712 RESID 42 (R): H 7.938 7.938 7.398 0.540 RESID 43 (Q): N 118.250 118.250 117.833 0.417 RESID 43 (Q): HA 4.251 4.251 4.734 -0.483 RESID 43 (Q): C 176.186 176.186 174.290 1.896 RESID 43 (Q): CA 56.537 56.537 54.564 1.973 RESID 43 (Q): CB 30.992 30.992 32.186 -1.194 RESID 43 (Q): H 7.034 7.034 7.459 -0.425 RESID 44 (K): N 122.693 122.693 122.175 0.518 RESID 44 (K): HA 4.464 4.464 4.640 -0.176 RESID 44 (K): C 178.040 178.040 175.052 2.988 RESID 44 (K): CA 55.552 55.552 54.953 0.599 RESID 44 (K): CB 34.325 34.325 34.031 0.294 RESID 44 (K): H 8.806 8.806 8.077 0.729 RESID 45 (L): N 124.806 124.806 125.789 -0.983 RESID 45 (L): HA 4.943 4.943 4.737 0.206 RESID 45 (L): C 176.506 176.506 178.094 -1.588 RESID 45 (L): CA 53.542 53.542 54.177 -0.635 RESID 45 (L): CB 41.821 41.821 41.489 0.332 RESID 45 (L): H 8.704 8.704 8.842 -0.138 RESID 46 (L): N 124.709 124.709 125.592 -0.883 RESID 46 (L): HA 4.358 4.358 4.031 0.327 RESID 46 (L): C 175.289 175.289 177.263 -1.974 RESID 46 (L): CA 55.759 55.759 56.710 -0.951 RESID 46 (L): CB 42.526 42.526 42.431 0.095 RESID 46 (L): H 8.751 8.751 8.050 0.701 RESID 47 (G): N 109.276 109.276 110.696 -1.420 RESID 47 (G): C 179.057 179.057 172.845 6.212 RESID 47 (G): CA 45.560 45.560 45.215 0.345 RESID 47 (G): H 8.300 8.300 8.629 -0.329 RESID 48 (L): N 119.707 119.707 121.798 -2.091 RESID 48 (L): HA 4.590 4.590 4.564 0.026 RESID 48 (L): C 177.598 177.598 174.899 2.699 RESID 48 (L): CA 53.945 53.945 53.323 0.622 RESID 48 (L): CB 41.414 41.414 46.279 -4.865 RESID 48 (L): H 7.581 7.581 8.041 -0.460 RESID 49 (K): N 124.527 124.527 121.630 2.897 RESID 49 (K): HA 4.852 4.852 4.681 0.171 RESID 49 (K): C 178.059 178.059 175.489 2.570 RESID 49 (K): CA 55.663 55.663 54.987 0.676 RESID 49 (K): CB 37.581 37.581 33.282 4.300 RESID 49 (K): H 8.606 8.606 8.240 0.366 RESID 50 (V): N 119.184 119.184 124.512 -5.328 RESID 50 (V): HA 4.113 4.113 4.300 -0.187 RESID 50 (V): CA 61.865 61.865 60.081 1.784 RESID 50 (V): CB 34.734 34.734 33.890 0.844 RESID 50 (V): H 8.799 8.799 8.353 0.446 RESID 51 (K): N 127.069 127.069 127.439 -0.370 RESID 51 (K): HA 3.824 3.824 3.979 -0.155 RESID 51 (K): C 176.418 176.418 176.510 -0.092 RESID 51 (K): CA 57.407 57.407 57.031 0.377 RESID 51 (K): CB 30.655 30.655 29.810 0.845 RESID 51 (K): H 9.451 9.451 9.198 0.253 RESID 52 (G): N 102.671 102.671 103.730 -1.059 RESID 52 (G): C 179.392 179.392 174.544 4.848 RESID 52 (G): CA 45.810 45.810 45.311 0.499 RESID 52 (G): H 8.512 8.512 8.491 0.021 RESID 53 (K): N 121.307 121.307 120.699 0.608 RESID 53 (K): HA 4.829 4.829 4.733 0.096 RESID 53 (K): CA 53.616 53.616 53.016 0.600 RESID 53 (K): CB 33.940 33.940 33.599 0.341 RESID 53 (K): H 7.781 7.781 7.885 -0.104 RESID 54 (P): HA 4.376 4.376 4.384 -0.008 RESID 54 (P): C 175.954 175.954 175.980 -0.026 RESID 54 (P): CA 63.817 63.817 62.814 1.003 RESID 54 (P): CB 32.151 32.151 29.869 2.283 RESID 55 (A): N 125.654 125.654 122.884 2.770 RESID 55 (A): HA 4.138 4.138 3.911 0.227 RESID 55 (A): C 175.977 175.977 176.852 -0.875 RESID 55 (A): CA 52.664 52.664 52.566 0.098 RESID 55 (A): CB 20.044 20.044 18.242 1.802 RESID 55 (A): H 8.114 8.114 8.199 -0.085 RESID 56 (E): N 122.313 122.313 121.189 1.124 RESID 56 (E): HA 4.215 4.215 4.049 0.166 RESID 56 (E): C 176.924 176.924 177.824 -0.900 RESID 56 (E): CA 56.089 56.089 56.612 -0.523 RESID 56 (E): CB 31.086 31.086 30.471 0.615 RESID 56 (E): H 8.179 8.179 8.387 -0.208 RESID 57 (N): N 115.140 115.140 119.399 -4.259 RESID 57 (N): HA 4.229 4.229 4.449 -0.220 RESID 57 (N): C 177.457 177.457 176.789 0.668 RESID 57 (N): CA 55.199 55.199 56.057 -0.858 RESID 57 (N): CB 39.227 39.227 38.155 1.072 RESID 57 (N): H 8.504 8.504 8.828 -0.324 RESID 58 (D): N 112.832 112.832 117.210 -4.378 RESID 58 (D): HA 4.488 4.488 4.542 -0.054 RESID 58 (D): C 177.255 177.255 175.882 1.373 RESID 58 (D): CA 53.608 53.608 54.445 -0.837 RESID 58 (D): CB 40.304 40.304 40.809 -0.504 RESID 58 (D): H 8.198 8.198 8.431 -0.233 RESID 59 (V): N 122.073 122.073 120.668 1.405 RESID 59 (V): HA 3.593 3.593 3.927 -0.334 RESID 59 (V): C 177.321 177.321 175.800 1.521 RESID 59 (V): CA 63.840 63.840 63.065 0.776 RESID 59 (V): CB 32.322 32.322 32.461 -0.139 RESID 59 (V): H 7.353 7.353 7.251 0.102 RESID 60 (K): N 125.064 125.064 126.354 -1.290 RESID 60 (K): HA 4.447 4.447 4.141 0.306 RESID 60 (K): C 174.649 174.649 177.114 -2.465 RESID 60 (K): CA 56.185 56.185 56.702 -0.517 RESID 60 (K): CB 33.105 33.105 32.708 0.397 RESID 60 (K): H 8.339 8.339 8.344 -0.005 RESID 61 (L): N 121.612 121.612 121.352 0.260 RESID 61 (L): HA 3.776 3.776 4.221 -0.445 RESID 61 (L): C 171.906 171.906 179.099 -7.193 RESID 61 (L): CA 57.987 57.987 56.998 0.989 RESID 61 (L): CB 40.832 40.832 40.937 -0.105 RESID 61 (L): H 9.423 9.423 8.465 0.958 RESID 62 (G): N 104.008 104.008 105.085 -1.077 RESID 62 (G): C 177.869 177.869 175.065 2.804 RESID 62 (G): CA 46.772 46.772 46.837 -0.065 RESID 62 (G): H 9.107 9.107 7.625 1.482 RESID 63 (A): N 122.025 122.025 123.390 -1.365 RESID 63 (A): HA 4.273 4.273 4.115 0.158 RESID 63 (A): C 174.499 174.499 178.169 -3.670 RESID 63 (A): CA 53.421 53.421 54.253 -0.832 RESID 63 (A): CB 18.816 18.816 18.851 -0.035 RESID 63 (A): H 7.755 7.755 8.073 -0.318 RESID 64 (L): N 115.454 115.454 113.849 1.605 RESID 64 (L): HA 4.068 4.068 4.536 -0.468 RESID 64 (L): C 177.197 177.197 177.629 -0.432 RESID 64 (L): CA 55.567 55.567 55.359 0.208 RESID 64 (L): CB 42.136 42.136 42.288 -0.152 RESID 64 (L): H 7.214 7.214 7.509 -0.295 RESID 65 (K): N 114.830 114.830 118.328 -3.498 RESID 65 (K): HA 3.838 3.838 4.228 -0.390 RESID 65 (K): C 177.061 177.061 176.922 0.139 RESID 65 (K): CA 56.737 56.737 58.545 -1.808 RESID 65 (K): CB 29.307 29.307 33.027 -3.720 RESID 65 (K): H 7.642 7.642 7.910 -0.268 RESID 66 (L): N 119.305 119.305 111.166 8.139 RESID 66 (L): HA 4.163 4.163 4.550 -0.387 RESID 66 (L): C 175.393 175.393 175.805 -0.412 RESID 66 (L): CA 54.847 54.847 54.547 0.300 RESID 66 (L): CB 42.712 42.712 42.582 0.130 RESID 66 (L): H 8.516 8.516 7.488 1.028 RESID 67 (K): N 121.480 121.480 120.556 0.924 RESID 67 (K): HA 4.497 4.497 4.576 -0.079 RESID 67 (K): CA 54.152 54.152 55.988 -1.836 RESID 67 (K): CB 31.999 31.999 31.582 0.417 RESID 67 (K): H 7.955 7.955 8.392 -0.437 RESID 68 (P): HA 4.169 4.169 4.328 -0.159 RESID 68 (P): C 176.609 176.609 177.599 -0.990 RESID 68 (P): CA 64.389 64.389 65.520 -1.131 RESID 68 (P): CB 32.214 32.214 32.136 0.078 RESID 69 (N): N 115.414 115.414 115.483 -0.069 RESID 69 (N): HA 3.962 3.962 4.458 -0.496 RESID 69 (N): C 178.824 178.824 175.711 3.113 RESID 69 (N): CA 55.021 55.021 54.614 0.407 RESID 69 (N): CB 37.047 37.047 37.480 -0.433 RESID 69 (N): H 8.966 8.966 8.553 0.413 RESID 70 (T): N 115.426 115.426 115.243 0.183 RESID 70 (T): HA 3.949 3.949 4.362 -0.413 RESID 70 (T): C 180.592 180.592 174.105 6.487 RESID 70 (T): CA 65.247 65.247 62.293 2.954 RESID 70 (T): CB 70.132 70.132 69.820 0.312 RESID 70 (T): H 7.712 7.712 7.545 0.167 RESID 71 (K): N 124.603 124.603 123.489 1.114 RESID 71 (K): HA 5.179 5.179 4.868 0.311 RESID 71 (K): C 177.157 177.157 175.610 1.547 RESID 71 (K): CA 55.340 55.340 55.089 0.251 RESID 71 (K): CB 33.729 33.729 34.090 -0.361 RESID 71 (K): H 8.284 8.284 8.261 0.023 RESID 72 (I): N 123.505 123.505 119.679 3.826 RESID 72 (I): HA 4.511 4.511 4.555 -0.044 RESID 72 (I): C 178.360 178.360 174.676 3.684 RESID 72 (I): CA 59.636 59.636 59.548 0.088 RESID 72 (I): CB 40.827 40.827 40.989 -0.162 RESID 72 (I): H 9.142 9.142 8.923 0.219 RESID 73 (M): N 123.090 123.090 121.193 1.897 RESID 73 (M): HA 5.122 5.122 4.934 0.188 RESID 73 (M): C 179.095 179.095 175.369 3.726 RESID 73 (M): CA 54.949 54.949 54.907 0.042 RESID 73 (M): CB 35.143 35.143 35.398 -0.255 RESID 73 (M): H 8.556 8.556 8.625 -0.069 RESID 74 (M): N 124.481 124.481 122.383 2.098 RESID 74 (M): HA 5.288 5.288 4.751 0.537 RESID 74 (M): C 178.476 178.476 175.083 3.393 RESID 74 (M): CA 54.862 54.862 54.950 -0.088 RESID 74 (M): CB 36.294 36.294 34.319 1.976 RESID 74 (M): H 8.924 8.924 8.966 -0.042 RESID 75 (M): N 123.963 123.963 124.738 -0.775 RESID 75 (M): HA 5.093 5.093 4.851 0.242 RESID 75 (M): C 177.842 177.842 175.041 2.801 RESID 75 (M): CA 54.265 54.265 54.575 -0.310 RESID 75 (M): CB 35.566 35.566 33.151 2.414 RESID 75 (M): H 9.112 9.112 8.434 0.678 RESID 76 (G): N 109.773 109.773 111.101 -1.328 RESID 76 (G): C 180.165 180.165 172.599 7.566 RESID 76 (G): CA 45.901 45.901 45.036 0.865 RESID 76 (G): H 8.711 8.711 8.420 0.291 RESID 77 (T): N 113.345 113.345 115.524 -2.179 RESID 77 (T): HA 4.787 4.787 4.721 0.066 RESID 77 (T): C 178.955 178.955 173.511 5.444 RESID 77 (T): CA 60.728 60.728 60.402 0.326 RESID 77 (T): CB 71.481 71.481 70.507 0.975 RESID 77 (T): H 8.280 8.280 8.105 0.175 RESID 78 (R): N 122.844 122.844 122.678 0.166 RESID 78 (R): HA 4.148 4.148 4.364 -0.216 RESID 78 (R): C 177.011 177.011 175.479 1.532 RESID 78 (R): CA 56.881 56.881 54.854 2.027 RESID 78 (R): CB 31.607 31.607 31.105 0.503 RESID 78 (R): H 8.852 8.852 8.517 0.335 RESID 79 (E): N 122.181 122.181 120.401 1.780 RESID 79 (E): HA 4.206 4.206 4.578 -0.372 RESID 79 (E): C 176.784 176.784 175.851 0.933 RESID 79 (E): CA 57.007 57.007 54.374 2.633 RESID 79 (E): CB 30.764 30.764 30.935 -0.171 RESID 79 (E): H 8.300 8.300 8.616 -0.316 RESID 80 (E): N 126.965 126.965 121.735 5.230 RESID 80 (E): HA 4.049 4.049 4.509 -0.460 RESID 80 (E): CA 58.328 58.328 55.842 2.486 RESID 80 (E): CB 31.287 31.287 29.899 1.388 RESID 80 (E): H 8.015 8.015 8.490 -0.475 N HA C CA CB H RESID 3 (L): 0.252 -0.098 ----- -0.023 0.252 0.079 RESID 4 (P): ----- -0.146 4.155 1.022 -0.755 ----- RESID 5 (I): 3.628 -0.356 3.768 1.003 1.592 0.492 RESID 6 (I): -2.632 0.512 3.449 -1.272 0.856 0.285 RESID 7 (V): -1.720 0.218 3.273 0.237 0.727 0.181 RESID 8 (K): 2.233 -0.201 3.970 0.107 -0.459 0.289 RESID 9 (W): -2.297 0.103 0.607 1.382 -1.453 -0.107 RESID 10 (G): 1.558 ----- ----- 1.552 ----- -0.248 RESID 11 (G): 3.874 ----- 4.408 0.437 ----- 0.253 RESID 12 (Q): -1.121 0.209 4.152 -0.258 2.377 -0.044 RESID 13 (E): -1.538 -0.368 2.177 0.812 0.174 -0.042 RESID 14 (Y): -2.028 -0.261 3.047 0.548 -0.175 0.466 RESID 15 (S): -0.336 -0.673 5.242 0.868 -1.498 0.165 RESID 16 (V): 6.969 -0.266 ----- 1.987 -2.451 0.457 RESID 17 (T): 2.004 0.003 3.799 -0.031 1.300 0.354 RESID 18 (T): -6.394 -0.087 4.901 -0.452 0.211 -1.295 RESID 19 (L): 5.345 -0.199 2.636 1.553 -2.211 1.048 RESID 20 (S): 4.927 -0.247 1.706 0.596 1.478 1.586 RESID 21 (E): -6.162 -0.180 -0.061 -0.357 1.607 -0.453 RESID 22 (D): -0.205 0.132 0.236 0.127 1.945 0.254 RESID 23 (D): -0.084 0.223 2.593 -0.907 -0.377 -0.898 RESID 24 (T): 1.560 0.756 2.195 -0.600 3.208 2.174 RESID 25 (V): -3.231 -0.290 -2.098 0.267 0.081 -0.668 RESID 26 (L): 1.192 -0.248 -3.466 0.897 0.289 0.416 RESID 27 (D): -1.654 -0.168 ----- 1.563 -0.157 -0.504 RESID 28 (L): 0.615 -0.112 -3.151 1.111 -1.058 -0.039 RESID 29 (K): 0.360 0.596 -6.518 -0.129 2.536 -0.243 RESID 30 (Q): 0.969 -0.105 -4.169 1.167 -0.223 1.209 RESID 31 (F): 0.827 -0.004 -3.560 0.858 -0.049 0.261 RESID 32 (L): 0.949 -0.340 -5.948 -0.319 0.287 0.309 RESID 33 (K): 6.544 -0.269 -4.826 1.665 0.482 -0.274 RESID 34 (T): 0.383 -0.268 1.894 1.418 0.210 -0.209 RESID 35 (L): -0.311 -0.292 -2.273 1.316 1.702 -0.487 RESID 36 (T): -2.548 -0.267 1.912 -0.371 1.691 -0.080 RESID 37 (G): -1.393 ----- 6.097 -0.437 ----- -0.576 RESID 38 (V): 0.547 -0.652 2.999 1.913 -2.354 0.431 RESID 39 (L): 4.431 -0.835 ----- 3.370 0.524 0.377 RESID 40 (P): ----- -0.725 -2.781 2.169 0.291 ----- RESID 41 (E): -1.667 -0.043 -1.469 0.702 0.123 1.054 RESID 42 (R): 1.090 -0.094 1.570 -1.117 -0.712 0.540 RESID 43 (Q): 0.417 -0.483 1.896 1.973 -1.194 -0.425 RESID 44 (K): 0.518 -0.176 2.988 0.599 0.294 0.729 RESID 45 (L): -0.983 0.206 -1.588 -0.635 0.332 -0.138 RESID 46 (L): -0.883 0.327 -1.974 -0.951 0.095 0.701 RESID 47 (G): -1.420 ----- 6.212 0.345 ----- -0.329 RESID 48 (L): -2.091 0.026 2.699 0.622 -4.865 -0.460 RESID 49 (K): 2.897 0.171 2.570 0.676 4.300 0.366 RESID 50 (V): -5.328 -0.187 ----- 1.784 0.844 0.446 RESID 51 (K): -0.370 -0.155 -0.092 0.377 0.845 0.253 RESID 52 (G): -1.059 ----- 4.848 0.499 ----- 0.021 RESID 53 (K): 0.608 0.096 ----- 0.600 0.341 -0.104 RESID 54 (P): ----- -0.008 -0.026 1.003 2.283 ----- RESID 55 (A): 2.770 0.227 -0.875 0.098 1.802 -0.085 RESID 56 (E): 1.124 0.166 -0.900 -0.523 0.615 -0.208 RESID 57 (N): -4.259 -0.220 0.668 -0.858 1.072 -0.324 RESID 58 (D): -4.378 -0.054 1.373 -0.837 -0.504 -0.233 RESID 59 (V): 1.405 -0.334 1.521 0.776 -0.139 0.102 RESID 60 (K): -1.290 0.306 -2.465 -0.517 0.397 -0.005 RESID 61 (L): 0.260 -0.445 -7.193 0.989 -0.105 0.958 RESID 62 (G): -1.077 ----- 2.804 -0.065 ----- 1.482 RESID 63 (A): -1.365 0.158 -3.670 -0.832 -0.035 -0.318 RESID 64 (L): 1.605 -0.468 -0.432 0.208 -0.152 -0.295 RESID 65 (K): -3.498 -0.390 0.139 -1.808 -3.720 -0.268 RESID 66 (L): 8.139 -0.387 -0.412 0.300 0.130 1.028 RESID 67 (K): 0.924 -0.079 ----- -1.836 0.417 -0.437 RESID 68 (P): ----- -0.159 -0.990 -1.131 0.078 ----- RESID 69 (N): -0.069 -0.496 3.113 0.407 -0.433 0.413 RESID 70 (T): 0.183 -0.413 6.487 2.954 0.312 0.167 RESID 71 (K): 1.114 0.311 1.547 0.251 -0.361 0.023 RESID 72 (I): 3.826 -0.044 3.684 0.088 -0.162 0.219 RESID 73 (M): 1.897 0.188 3.726 0.042 -0.255 -0.069 RESID 74 (M): 2.098 0.537 3.393 -0.088 1.976 -0.042 RESID 75 (M): -0.775 0.242 2.801 -0.310 2.414 0.678 RESID 76 (G): -1.328 ----- 7.566 0.865 ----- 0.291 RESID 77 (T): -2.179 0.066 5.444 0.326 0.975 0.175 RESID 78 (R): 0.166 -0.216 1.532 2.027 0.503 0.335 RESID 79 (E): 1.780 -0.372 0.933 2.633 -0.171 -0.316 RESID 80 (E): 5.230 -0.460 ----- 2.486 1.388 -0.475 DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 75 Average Difference: -0.294 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 86 Average Difference: 0.057 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 3.401 ppm Count: 70 Average Difference: -1.116 +/- 3.236 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 79 Average Difference: -0.492 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 72 Average Difference: -0.261 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 75 Average Difference: -0.140 +/- 0.568 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 125.051 0.963 RESID 2 (A): HA 4.033 4.033 4.640 -0.607 RESID 2 (A): C 176.202 176.202 176.235 -0.033 RESID 2 (A): CA 53.215 53.215 51.293 1.922 RESID 2 (A): CB 19.376 19.376 19.467 -0.091 RESID 2 (A): H 8.410 8.410 8.384 0.026 RESID 3 (L): N 123.255 123.255 124.881 -1.626 RESID 3 (L): HA 4.646 4.646 4.621 0.025 RESID 3 (L): CA 51.817 51.817 51.786 0.031 RESID 3 (L): CB 43.557 43.557 42.841 0.716 RESID 3 (L): H 8.271 8.271 8.551 -0.280 RESID 4 (P): HA 4.606 4.606 4.714 -0.108 RESID 4 (P): C 179.796 179.796 175.740 4.056 RESID 4 (P): CA 63.240 63.240 62.260 0.980 RESID 4 (P): CB 32.070 32.070 32.780 -0.710 RESID 5 (I): N 122.161 122.161 118.298 3.863 RESID 5 (I): HA 4.359 4.359 4.733 -0.374 RESID 5 (I): C 179.202 179.202 175.531 3.671 RESID 5 (I): CA 60.833 60.833 59.882 0.951 RESID 5 (I): CB 43.943 43.943 42.334 1.609 RESID 5 (I): H 8.317 8.317 7.804 0.513 RESID 6 (I): N 125.649 125.649 127.571 -1.922 RESID 6 (I): HA 4.921 4.921 4.582 0.339 RESID 6 (I): C 178.393 178.393 174.694 3.699 RESID 6 (I): CA 59.865 59.865 61.008 -1.143 RESID 6 (I): CB 40.264 40.264 39.993 0.271 RESID 6 (I): H 8.408 8.408 8.218 0.190 RESID 7 (V): N 125.741 125.741 127.114 -1.373 RESID 7 (V): HA 4.930 4.930 4.819 0.111 RESID 7 (V): C 178.215 178.215 173.948 4.267 RESID 7 (V): CA 60.363 60.363 60.358 0.006 RESID 7 (V): CB 34.759 34.759 36.237 -1.478 RESID 7 (V): H 9.155 9.155 9.007 0.148 RESID 8 (K): N 128.098 128.098 128.196 -0.098 RESID 8 (K): HA 5.232 5.232 5.405 -0.173 RESID 8 (K): C 178.353 178.353 174.371 3.982 RESID 8 (K): CA 55.275 55.275 54.743 0.532 RESID 8 (K): CB 34.935 34.935 35.411 -0.476 RESID 8 (K): H 9.174 9.174 8.904 0.270 RESID 9 (W): N 125.952 125.952 128.229 -2.277 RESID 9 (W): HA 5.185 5.185 5.098 0.087 RESID 9 (W): C 176.432 176.432 175.790 0.642 RESID 9 (W): CA 57.734 57.734 56.726 1.008 RESID 9 (W): CB 31.561 31.561 33.100 -1.539 RESID 9 (W): H 8.844 8.844 8.528 0.316 RESID 10 (G): N 117.044 117.044 115.856 1.188 RESID 10 (G): CA 47.101 47.101 45.161 1.940 RESID 10 (G): H 8.683 8.683 8.510 0.173 RESID 11 (G): N 109.364 109.364 105.982 3.382 RESID 11 (G): C 179.353 179.353 174.369 4.984 RESID 11 (G): CA 45.460 45.460 44.755 0.705 RESID 11 (G): H 8.600 8.600 8.348 0.252 RESID 12 (Q): N 119.388 119.388 119.950 -0.562 RESID 12 (Q): HA 4.483 4.483 4.228 0.255 RESID 12 (Q): C 179.098 179.098 174.859 4.239 RESID 12 (Q): CA 54.502 54.502 55.176 -0.674 RESID 12 (Q): CB 32.178 32.178 29.938 2.240 RESID 12 (Q): H 7.865 7.865 7.844 0.021 RESID 13 (E): N 119.756 119.756 120.052 -0.296 RESID 13 (E): HA 4.880 4.880 5.236 -0.356 RESID 13 (E): C 177.641 177.641 175.231 2.410 RESID 13 (E): CA 55.655 55.655 55.228 0.427 RESID 13 (E): CB 32.306 32.306 32.456 -0.150 RESID 13 (E): H 8.172 8.172 8.047 0.125 RESID 14 (Y): N 122.812 122.812 124.358 -1.546 RESID 14 (Y): HA 4.601 4.601 4.892 -0.291 RESID 14 (Y): C 177.990 177.990 174.801 3.189 RESID 14 (Y): CA 57.246 57.246 56.787 0.459 RESID 14 (Y): CB 40.544 40.544 41.351 -0.807 RESID 14 (Y): H 9.381 9.381 8.888 0.493 RESID 15 (S): N 118.339 118.339 118.331 0.008 RESID 15 (S): HA 4.747 4.747 5.335 -0.588 RESID 15 (S): C 178.924 178.924 173.708 5.216 RESID 15 (S): CA 58.099 58.099 57.288 0.811 RESID 15 (S): CB 63.394 63.394 64.900 -1.506 RESID 15 (S): H 8.802 8.802 8.591 0.211 RESID 16 (V): N 128.611 128.611 121.082 7.529 RESID 16 (V): HA 4.205 4.205 4.350 -0.145 RESID 16 (V): CA 62.344 62.344 60.661 1.683 RESID 16 (V): CB 32.528 32.528 34.658 -2.130 RESID 16 (V): H 9.005 9.005 8.687 0.318 RESID 17 (T): N 116.170 116.170 115.640 0.530 RESID 17 (T): HA 4.533 4.533 4.475 0.058 RESID 17 (T): C 177.649 177.649 173.819 3.830 RESID 17 (T): CA 62.331 62.331 62.141 0.190 RESID 17 (T): CB 70.040 70.040 68.711 1.329 RESID 17 (T): H 8.746 8.746 8.245 0.501 RESID 18 (T): N 107.517 107.517 114.385 -6.868 RESID 18 (T): HA 4.173 4.173 4.263 -0.090 RESID 18 (T): C 178.498 178.498 173.396 5.102 RESID 18 (T): CA 61.772 61.772 62.770 -0.998 RESID 18 (T): CB 69.121 69.121 69.117 0.004 RESID 18 (T): H 6.812 6.812 7.940 -1.128 RESID 19 (L): N 123.019 123.019 117.264 5.755 RESID 19 (L): HA 4.583 4.583 4.741 -0.158 RESID 19 (L): C 177.299 177.299 174.748 2.551 RESID 19 (L): CA 54.180 54.180 52.495 1.685 RESID 19 (L): CB 42.711 42.711 44.793 -2.082 RESID 19 (L): H 8.388 8.388 7.187 1.201 RESID 20 (S): N 117.870 117.870 113.490 4.380 RESID 20 (S): HA 4.863 4.863 5.082 -0.219 RESID 20 (S): C 177.249 177.249 175.537 1.712 RESID 20 (S): CA 56.832 56.832 56.232 0.600 RESID 20 (S): CB 67.845 67.845 66.580 1.265 RESID 20 (S): H 9.714 9.714 8.054 1.660 RESID 21 (E): N 116.130 116.130 122.381 -6.251 RESID 21 (E): HA 3.740 3.740 3.908 -0.168 RESID 21 (E): C 176.555 176.555 176.481 0.074 RESID 21 (E): CA 59.134 59.134 59.468 -0.334 RESID 21 (E): CB 30.854 30.854 29.263 1.591 RESID 21 (E): H 8.491 8.491 8.941 -0.450 RESID 22 (D): N 115.741 115.741 116.101 -0.360 RESID 22 (D): HA 4.650 4.650 4.479 0.171 RESID 22 (D): C 176.555 176.555 176.085 0.470 RESID 22 (D): CA 55.156 55.156 54.773 0.383 RESID 22 (D): CB 42.579 42.579 40.562 2.017 RESID 22 (D): H 7.936 7.936 7.817 0.119 RESID 23 (D): N 119.945 119.945 118.823 1.122 RESID 23 (D): HA 4.841 4.841 4.579 0.262 RESID 23 (D): C 178.264 178.264 175.929 2.335 RESID 23 (D): CA 55.223 55.223 56.202 -0.979 RESID 23 (D): CB 42.782 42.782 42.443 0.340 RESID 23 (D): H 7.313 7.313 8.141 -0.828 RESID 24 (T): N 107.918 107.918 106.797 1.121 RESID 24 (T): HA 5.328 5.328 4.488 0.840 RESID 24 (T): C 176.363 176.363 174.214 2.149 RESID 24 (T): CA 60.989 60.989 61.491 -0.502 RESID 24 (T): CB 74.287 74.287 70.334 3.953 RESID 24 (T): H 9.630 9.630 7.542 2.088 RESID 25 (V): N 120.192 120.192 123.356 -3.164 RESID 25 (V): HA 3.334 3.334 3.647 -0.313 RESID 25 (V): C 175.092 175.092 176.841 -1.749 RESID 25 (V): CA 67.626 67.626 67.407 0.219 RESID 25 (V): CB 32.149 32.149 32.022 0.127 RESID 25 (V): H 8.260 8.260 8.820 -0.560 RESID 26 (L): N 119.941 119.941 119.047 0.894 RESID 26 (L): HA 3.872 3.872 3.991 -0.119 RESID 26 (L): C 174.996 174.996 178.404 -3.408 RESID 26 (L): CA 58.592 58.592 58.300 0.292 RESID 26 (L): CB 41.716 41.716 41.383 0.333 RESID 26 (L): H 8.523 8.523 8.218 0.305 RESID 27 (D): N 118.322 118.322 120.011 -1.689 RESID 27 (D): HA 4.273 4.273 4.436 -0.163 RESID 27 (D): CA 58.663 58.663 57.066 1.597 RESID 27 (D): CB 40.931 40.931 41.000 -0.069 RESID 27 (D): H 7.581 7.581 8.136 -0.555 RESID 28 (L): N 122.021 122.021 121.681 0.340 RESID 28 (L): HA 4.083 4.083 4.158 -0.075 RESID 28 (L): C 175.514 175.514 178.644 -3.130 RESID 28 (L): CA 58.772 58.772 57.968 0.804 RESID 28 (L): CB 41.225 41.225 42.311 -1.086 RESID 28 (L): H 7.837 7.837 7.971 -0.134 RESID 29 (K): N 119.086 119.086 119.332 -0.246 RESID 29 (K): HA 4.520 4.520 3.899 0.621 RESID 29 (K): C 172.261 172.261 178.751 -6.490 RESID 29 (K): CA 59.787 59.787 59.882 -0.095 RESID 29 (K): CB 34.297 34.297 31.886 2.411 RESID 29 (K): H 8.467 8.467 8.704 -0.237 RESID 30 (Q): N 119.268 119.268 118.329 0.939 RESID 30 (Q): HA 3.932 3.932 4.022 -0.090 RESID 30 (Q): C 174.240 174.240 178.393 -4.153 RESID 30 (Q): CA 59.663 59.663 58.533 1.130 RESID 30 (Q): CB 27.806 27.806 28.030 -0.224 RESID 30 (Q): H 9.049 9.049 7.838 1.211 RESID 31 (F): N 121.690 121.690 120.772 0.918 RESID 31 (F): HA 4.218 4.218 4.201 0.017 RESID 31 (F): C 173.970 173.970 177.580 -3.610 RESID 31 (F): CA 61.967 61.967 61.189 0.778 RESID 31 (F): CB 39.374 39.374 39.382 -0.008 RESID 31 (F): H 8.039 8.039 7.748 0.291 RESID 32 (L): N 118.232 118.232 117.258 0.974 RESID 32 (L): HA 3.637 3.637 4.012 -0.375 RESID 32 (L): C 172.367 172.367 178.266 -5.899 RESID 32 (L): CA 57.708 57.708 57.974 -0.266 RESID 32 (L): CB 41.270 41.270 40.864 0.406 RESID 32 (L): H 8.776 8.776 8.200 0.576 RESID 33 (K): N 125.920 125.920 119.588 6.332 RESID 33 (K): HA 3.802 3.802 4.102 -0.300 RESID 33 (K): C 173.820 173.820 178.743 -4.923 RESID 33 (K): CA 60.116 60.116 58.502 1.614 RESID 33 (K): CB 31.701 31.701 31.246 0.455 RESID 33 (K): H 8.237 8.237 8.501 -0.264 RESID 34 (T): N 114.544 114.544 114.111 0.433 RESID 34 (T): HA 3.773 3.773 4.055 -0.282 RESID 34 (T): C 177.649 177.649 175.698 1.951 RESID 34 (T): CA 65.749 65.749 64.286 1.463 RESID 34 (T): CB 68.620 68.620 68.462 0.158 RESID 34 (T): H 7.281 7.281 7.511 -0.230 RESID 35 (L): N 117.590 117.590 118.273 -0.683 RESID 35 (L): HA 4.018 4.018 4.338 -0.320 RESID 35 (L): C 175.105 175.105 177.440 -2.335 RESID 35 (L): CA 57.015 57.015 55.835 1.180 RESID 35 (L): CB 44.003 44.003 42.334 1.669 RESID 35 (L): H 6.752 6.752 7.300 -0.548 RESID 36 (T): N 104.865 104.865 108.456 -3.591 RESID 36 (T): HA 3.967 3.967 4.409 -0.442 RESID 36 (T): C 178.094 178.094 175.998 2.096 RESID 36 (T): CA 62.756 62.756 62.225 0.531 RESID 36 (T): CB 72.343 72.343 70.308 2.035 RESID 36 (T): H 7.675 7.675 7.999 -0.324 RESID 37 (G): N 109.795 109.795 110.526 -0.731 RESID 37 (G): C 179.368 179.368 173.458 5.910 RESID 37 (G): CA 45.559 45.559 45.882 -0.323 RESID 37 (G): H 7.971 7.971 8.471 -0.500 RESID 38 (V): N 122.557 122.557 122.510 0.047 RESID 38 (V): HA 3.638 3.638 4.373 -0.735 RESID 38 (V): C 177.289 177.289 173.954 3.335 RESID 38 (V): CA 62.437 62.437 60.427 2.010 RESID 38 (V): CB 31.390 31.390 32.967 -1.577 RESID 38 (V): H 7.533 7.533 7.196 0.337 RESID 39 (L): N 127.828 127.828 124.258 3.570 RESID 39 (L): HA 3.994 3.994 4.913 -0.919 RESID 39 (L): CA 54.437 54.437 51.034 3.403 RESID 39 (L): CB 40.557 40.557 40.265 0.292 RESID 39 (L): H 8.634 8.634 8.331 0.303 RESID 40 (P): HA 3.839 3.839 4.569 -0.730 RESID 40 (P): C 174.857 174.857 177.349 -2.492 RESID 40 (P): CA 66.989 66.989 64.658 2.331 RESID 40 (P): CB 32.322 32.322 31.932 0.390 RESID 41 (E): N 114.752 114.752 115.153 -0.401 RESID 41 (E): HA 4.071 4.071 4.086 -0.015 RESID 41 (E): C 176.350 176.350 177.559 -1.209 RESID 41 (E): CA 58.938 58.938 58.143 0.795 RESID 41 (E): CB 28.824 28.824 29.123 -0.299 RESID 41 (E): H 9.746 9.746 8.704 1.042 RESID 42 (R): N 118.145 118.145 116.908 1.237 RESID 42 (R): HA 4.315 4.315 4.430 -0.115 RESID 42 (R): C 177.731 177.731 176.457 1.274 RESID 42 (R): CA 55.448 55.448 56.738 -1.290 RESID 42 (R): CB 31.105 31.105 31.947 -0.842 RESID 42 (R): H 7.938 7.938 7.533 0.405 RESID 43 (Q): N 118.250 118.250 116.032 2.218 RESID 43 (Q): HA 4.251 4.251 4.633 -0.382 RESID 43 (Q): C 176.186 176.186 173.938 2.248 RESID 43 (Q): CA 56.537 56.537 54.224 2.313 RESID 43 (Q): CB 30.992 30.992 32.151 -1.159 RESID 43 (Q): H 7.034 7.034 7.598 -0.564 RESID 44 (K): N 122.693 122.693 118.700 3.993 RESID 44 (K): HA 4.464 4.464 4.692 -0.228 RESID 44 (K): C 178.040 178.040 174.414 3.626 RESID 44 (K): CA 55.552 55.552 54.698 0.854 RESID 44 (K): CB 34.325 34.325 34.863 -0.538 RESID 44 (K): H 8.806 8.806 8.103 0.703 RESID 45 (L): N 124.806 124.806 122.668 2.138 RESID 45 (L): HA 4.943 4.943 4.719 0.224 RESID 45 (L): C 176.506 176.506 177.983 -1.477 RESID 45 (L): CA 53.542 53.542 53.657 -0.115 RESID 45 (L): CB 41.821 41.821 42.203 -0.382 RESID 45 (L): H 8.704 8.704 8.721 -0.017 RESID 46 (L): N 124.709 124.709 125.616 -0.907 RESID 46 (L): HA 4.358 4.358 4.079 0.279 RESID 46 (L): C 175.289 175.289 176.501 -1.212 RESID 46 (L): CA 55.759 55.759 56.409 -0.650 RESID 46 (L): CB 42.526 42.526 41.705 0.822 RESID 46 (L): H 8.751 8.751 8.658 0.093 RESID 47 (G): N 109.276 109.276 113.752 -4.476 RESID 47 (G): C 179.057 179.057 172.877 6.180 RESID 47 (G): CA 45.560 45.560 45.338 0.222 RESID 47 (G): H 8.300 8.300 8.177 0.123 RESID 48 (L): N 119.707 119.707 120.308 -0.601 RESID 48 (L): HA 4.590 4.590 4.676 -0.086 RESID 48 (L): C 177.598 177.598 175.261 2.337 RESID 48 (L): CA 53.945 53.945 53.526 0.419 RESID 48 (L): CB 41.414 41.414 46.522 -5.108 RESID 48 (L): H 7.581 7.581 8.243 -0.662 RESID 49 (K): N 124.527 124.527 120.703 3.824 RESID 49 (K): HA 4.852 4.852 4.767 0.085 RESID 49 (K): C 178.059 178.059 175.450 2.609 RESID 49 (K): CA 55.663 55.663 54.855 0.808 RESID 49 (K): CB 37.581 37.581 33.622 3.959 RESID 49 (K): H 8.606 8.606 8.192 0.414 RESID 50 (V): N 119.184 119.184 123.558 -4.374 RESID 50 (V): HA 4.113 4.113 4.445 -0.332 RESID 50 (V): CA 61.865 61.865 60.725 1.140 RESID 50 (V): CB 34.734 34.734 33.619 1.115 RESID 50 (V): H 8.799 8.799 8.535 0.264 RESID 51 (K): N 127.069 127.069 126.315 0.754 RESID 51 (K): HA 3.824 3.824 4.005 -0.181 RESID 51 (K): C 176.418 176.418 176.268 0.150 RESID 51 (K): CA 57.407 57.407 57.036 0.371 RESID 51 (K): CB 30.655 30.655 29.902 0.753 RESID 51 (K): H 9.451 9.451 9.274 0.177 RESID 52 (G): N 102.671 102.671 102.339 0.332 RESID 52 (G): C 179.392 179.392 174.888 4.504 RESID 52 (G): CA 45.810 45.810 44.974 0.836 RESID 52 (G): H 8.512 8.512 8.545 -0.033 RESID 53 (K): N 121.307 121.307 121.541 -0.234 RESID 53 (K): HA 4.829 4.829 4.710 0.119 RESID 53 (K): CA 53.616 53.616 53.072 0.544 RESID 53 (K): CB 33.940 33.940 33.369 0.571 RESID 53 (K): H 7.781 7.781 7.835 -0.054 RESID 54 (P): HA 4.376 4.376 4.383 -0.007 RESID 54 (P): C 175.954 175.954 176.049 -0.095 RESID 54 (P): CA 63.817 63.817 62.737 1.080 RESID 54 (P): CB 32.151 32.151 29.873 2.278 RESID 55 (A): N 125.654 125.654 122.757 2.897 RESID 55 (A): HA 4.138 4.138 3.897 0.241 RESID 55 (A): C 175.977 175.977 176.991 -1.014 RESID 55 (A): CA 52.664 52.664 52.603 0.061 RESID 55 (A): CB 20.044 20.044 18.189 1.855 RESID 55 (A): H 8.114 8.114 8.175 -0.061 RESID 56 (E): N 122.313 122.313 120.717 1.596 RESID 56 (E): HA 4.215 4.215 4.065 0.150 RESID 56 (E): C 176.924 176.924 177.827 -0.903 RESID 56 (E): CA 56.089 56.089 56.576 -0.487 RESID 56 (E): CB 31.086 31.086 30.441 0.645 RESID 56 (E): H 8.179 8.179 8.392 -0.213 RESID 57 (N): N 115.140 115.140 119.793 -4.653 RESID 57 (N): HA 4.229 4.229 4.428 -0.199 RESID 57 (N): C 177.457 177.457 176.734 0.723 RESID 57 (N): CA 55.199 55.199 56.289 -1.090 RESID 57 (N): CB 39.227 39.227 38.513 0.715 RESID 57 (N): H 8.504 8.504 8.785 -0.281 RESID 58 (D): N 112.832 112.832 116.513 -3.681 RESID 58 (D): HA 4.488 4.488 4.560 -0.072 RESID 58 (D): C 177.255 177.255 175.590 1.665 RESID 58 (D): CA 53.608 53.608 54.177 -0.569 RESID 58 (D): CB 40.304 40.304 41.026 -0.722 RESID 58 (D): H 8.198 8.198 8.501 -0.303 RESID 59 (V): N 122.073 122.073 121.242 0.831 RESID 59 (V): HA 3.593 3.593 3.953 -0.360 RESID 59 (V): C 177.321 177.321 176.111 1.210 RESID 59 (V): CA 63.840 63.840 62.857 0.983 RESID 59 (V): CB 32.322 32.322 32.001 0.321 RESID 59 (V): H 7.353 7.353 7.405 -0.052 RESID 60 (K): N 125.064 125.064 126.457 -1.393 RESID 60 (K): HA 4.447 4.447 4.117 0.330 RESID 60 (K): C 174.649 174.649 177.279 -2.630 RESID 60 (K): CA 56.185 56.185 56.913 -0.729 RESID 60 (K): CB 33.105 33.105 32.660 0.445 RESID 60 (K): H 8.339 8.339 8.507 -0.168 RESID 61 (L): N 121.612 121.612 121.129 0.483 RESID 61 (L): HA 3.776 3.776 4.240 -0.464 RESID 61 (L): C 171.906 171.906 179.127 -7.221 RESID 61 (L): CA 57.987 57.987 56.989 0.998 RESID 61 (L): CB 40.832 40.832 40.976 -0.144 RESID 61 (L): H 9.423 9.423 8.551 0.872 RESID 62 (G): N 104.008 104.008 105.111 -1.103 RESID 62 (G): C 177.869 177.869 175.062 2.807 RESID 62 (G): CA 46.772 46.772 46.829 -0.057 RESID 62 (G): H 9.107 9.107 7.598 1.509 RESID 63 (A): N 122.025 122.025 123.354 -1.329 RESID 63 (A): HA 4.273 4.273 4.209 0.064 RESID 63 (A): C 174.499 174.499 178.319 -3.820 RESID 63 (A): CA 53.421 53.421 54.331 -0.910 RESID 63 (A): CB 18.816 18.816 18.784 0.032 RESID 63 (A): H 7.755 7.755 8.032 -0.277 RESID 64 (L): N 115.454 115.454 113.834 1.620 RESID 64 (L): HA 4.068 4.068 4.535 -0.467 RESID 64 (L): C 177.197 177.197 177.772 -0.575 RESID 64 (L): CA 55.567 55.567 55.292 0.275 RESID 64 (L): CB 42.136 42.136 42.336 -0.200 RESID 64 (L): H 7.214 7.214 7.511 -0.297 RESID 65 (K): N 114.830 114.830 118.788 -3.958 RESID 65 (K): HA 3.838 3.838 4.056 -0.218 RESID 65 (K): C 177.061 177.061 176.969 0.092 RESID 65 (K): CA 56.737 56.737 58.616 -1.879 RESID 65 (K): CB 29.307 29.307 33.010 -3.703 RESID 65 (K): H 7.642 7.642 7.997 -0.355 RESID 66 (L): N 119.305 119.305 111.439 7.866 RESID 66 (L): HA 4.163 4.163 4.542 -0.379 RESID 66 (L): C 175.393 175.393 175.721 -0.328 RESID 66 (L): CA 54.847 54.847 54.458 0.389 RESID 66 (L): CB 42.712 42.712 42.776 -0.064 RESID 66 (L): H 8.516 8.516 7.481 1.035 RESID 67 (K): N 121.480 121.480 120.282 1.198 RESID 67 (K): HA 4.497 4.497 4.518 -0.021 RESID 67 (K): CA 54.152 54.152 56.114 -1.962 RESID 67 (K): CB 31.999 31.999 31.790 0.209 RESID 67 (K): H 7.955 7.955 8.377 -0.422 RESID 68 (P): HA 4.169 4.169 4.327 -0.158 RESID 68 (P): C 176.609 176.609 177.754 -1.145 RESID 68 (P): CA 64.389 64.389 65.575 -1.186 RESID 68 (P): CB 32.214 32.214 32.012 0.202 RESID 69 (N): N 115.414 115.414 115.394 0.020 RESID 69 (N): HA 3.962 3.962 4.443 -0.481 RESID 69 (N): C 178.824 178.824 175.677 3.147 RESID 69 (N): CA 55.021 55.021 54.642 0.378 RESID 69 (N): CB 37.047 37.047 37.615 -0.568 RESID 69 (N): H 8.966 8.966 8.501 0.465 RESID 70 (T): N 115.426 115.426 115.277 0.149 RESID 70 (T): HA 3.949 3.949 4.354 -0.405 RESID 70 (T): C 180.592 180.592 173.877 6.715 RESID 70 (T): CA 65.247 65.247 62.419 2.828 RESID 70 (T): CB 70.132 70.132 69.609 0.523 RESID 70 (T): H 7.712 7.712 7.510 0.202 RESID 71 (K): N 124.603 124.603 123.315 1.288 RESID 71 (K): HA 5.179 5.179 4.845 0.334 RESID 71 (K): C 177.157 177.157 175.313 1.844 RESID 71 (K): CA 55.340 55.340 54.904 0.436 RESID 71 (K): CB 33.729 33.729 33.975 -0.246 RESID 71 (K): H 8.284 8.284 8.257 0.027 RESID 72 (I): N 123.505 123.505 119.469 4.036 RESID 72 (I): HA 4.511 4.511 4.523 -0.012 RESID 72 (I): C 178.360 178.360 174.820 3.540 RESID 72 (I): CA 59.636 59.636 59.462 0.174 RESID 72 (I): CB 40.827 40.827 40.894 -0.067 RESID 72 (I): H 9.142 9.142 8.873 0.269 RESID 73 (M): N 123.090 123.090 121.305 1.785 RESID 73 (M): HA 5.122 5.122 4.933 0.189 RESID 73 (M): C 179.095 179.095 175.350 3.745 RESID 73 (M): CA 54.949 54.949 55.052 -0.103 RESID 73 (M): CB 35.143 35.143 35.533 -0.390 RESID 73 (M): H 8.556 8.556 8.836 -0.280 RESID 74 (M): N 124.481 124.481 122.421 2.060 RESID 74 (M): HA 5.288 5.288 4.706 0.582 RESID 74 (M): C 178.476 178.476 175.297 3.179 RESID 74 (M): CA 54.862 54.862 55.203 -0.341 RESID 74 (M): CB 36.294 36.294 33.988 2.306 RESID 74 (M): H 8.924 8.924 8.940 -0.016 RESID 75 (M): N 123.963 123.963 124.937 -0.974 RESID 75 (M): HA 5.093 5.093 4.824 0.269 RESID 75 (M): C 177.842 177.842 174.971 2.871 RESID 75 (M): CA 54.265 54.265 54.492 -0.227 RESID 75 (M): CB 35.566 35.566 32.813 2.753 RESID 75 (M): H 9.112 9.112 8.081 1.031 RESID 76 (G): N 109.773 109.773 111.158 -1.385 RESID 76 (G): C 180.165 180.165 172.557 7.608 RESID 76 (G): CA 45.901 45.901 45.437 0.464 RESID 76 (G): H 8.711 8.711 8.253 0.458 RESID 77 (T): N 113.345 113.345 113.692 -0.347 RESID 77 (T): HA 4.787 4.787 4.758 0.029 RESID 77 (T): C 178.955 178.955 173.388 5.567 RESID 77 (T): CA 60.728 60.728 60.748 -0.020 RESID 77 (T): CB 71.481 71.481 71.422 0.059 RESID 77 (T): H 8.280 8.280 8.018 0.262 RESID 78 (R): N 122.844 122.844 122.133 0.711 RESID 78 (R): HA 4.148 4.148 4.491 -0.343 RESID 78 (R): C 177.011 177.011 175.847 1.164 RESID 78 (R): CA 56.881 56.881 54.472 2.409 RESID 78 (R): CB 31.607 31.607 31.215 0.392 RESID 78 (R): H 8.852 8.852 8.609 0.243 RESID 79 (E): N 122.181 122.181 122.278 -0.097 RESID 79 (E): HA 4.206 4.206 4.547 -0.341 RESID 79 (E): C 176.784 176.784 175.214 1.570 RESID 79 (E): CA 57.007 57.007 55.767 1.240 RESID 79 (E): CB 30.764 30.764 29.795 0.969 RESID 79 (E): H 8.300 8.300 8.513 -0.213 RESID 80 (E): N 126.965 126.965 124.288 2.677 RESID 80 (E): HA 4.049 4.049 4.199 -0.150 RESID 80 (E): CA 58.328 58.328 56.722 1.606 RESID 80 (E): CB 31.287 31.287 29.853 1.434 RESID 80 (E): H 8.015 8.015 8.661 -0.646 N HA C CA CB H RESID 3 (L): -1.626 0.025 ----- 0.031 0.716 -0.280 RESID 4 (P): ----- -0.108 4.056 0.980 -0.710 ----- RESID 5 (I): 3.863 -0.374 3.671 0.951 1.609 0.513 RESID 6 (I): -1.922 0.339 3.699 -1.143 0.271 0.190 RESID 7 (V): -1.373 0.111 4.267 0.006 -1.478 0.148 RESID 8 (K): -0.098 -0.173 3.982 0.532 -0.476 0.270 RESID 9 (W): -2.277 0.087 0.642 1.008 -1.539 0.316 RESID 10 (G): 1.188 ----- ----- 1.940 ----- 0.173 RESID 11 (G): 3.382 ----- 4.984 0.705 ----- 0.252 RESID 12 (Q): -0.562 0.255 4.239 -0.674 2.240 0.021 RESID 13 (E): -0.296 -0.356 2.410 0.427 -0.150 0.125 RESID 14 (Y): -1.546 -0.291 3.189 0.459 -0.807 0.493 RESID 15 (S): 0.008 -0.588 5.216 0.811 -1.506 0.211 RESID 16 (V): 7.529 -0.145 ----- 1.683 -2.130 0.318 RESID 17 (T): 0.530 0.058 3.830 0.190 1.329 0.501 RESID 18 (T): -6.868 -0.090 5.102 -0.998 0.004 -1.128 RESID 19 (L): 5.755 -0.158 2.551 1.685 -2.082 1.201 RESID 20 (S): 4.380 -0.219 1.712 0.600 1.265 1.660 RESID 21 (E): -6.251 -0.168 0.074 -0.334 1.591 -0.450 RESID 22 (D): -0.360 0.171 0.470 0.383 2.017 0.119 RESID 23 (D): 1.122 0.262 2.335 -0.979 0.340 -0.828 RESID 24 (T): 1.121 0.840 2.149 -0.502 3.953 2.088 RESID 25 (V): -3.164 -0.313 -1.749 0.219 0.127 -0.560 RESID 26 (L): 0.894 -0.119 -3.408 0.292 0.333 0.305 RESID 27 (D): -1.689 -0.163 ----- 1.597 -0.069 -0.555 RESID 28 (L): 0.340 -0.075 -3.130 0.804 -1.086 -0.134 RESID 29 (K): -0.246 0.621 -6.490 -0.095 2.411 -0.237 RESID 30 (Q): 0.939 -0.090 -4.153 1.130 -0.224 1.211 RESID 31 (F): 0.918 0.017 -3.610 0.778 -0.008 0.291 RESID 32 (L): 0.974 -0.375 -5.899 -0.266 0.406 0.576 RESID 33 (K): 6.332 -0.300 -4.923 1.614 0.455 -0.264 RESID 34 (T): 0.433 -0.282 1.951 1.463 0.158 -0.230 RESID 35 (L): -0.683 -0.320 -2.335 1.180 1.669 -0.548 RESID 36 (T): -3.591 -0.442 2.096 0.531 2.035 -0.324 RESID 37 (G): -0.731 ----- 5.910 -0.323 ----- -0.500 RESID 38 (V): 0.047 -0.735 3.335 2.010 -1.577 0.337 RESID 39 (L): 3.570 -0.919 ----- 3.403 0.292 0.303 RESID 40 (P): ----- -0.730 -2.492 2.331 0.390 ----- RESID 41 (E): -0.401 -0.015 -1.209 0.795 -0.299 1.042 RESID 42 (R): 1.237 -0.115 1.274 -1.290 -0.842 0.405 RESID 43 (Q): 2.218 -0.382 2.248 2.313 -1.159 -0.564 RESID 44 (K): 3.993 -0.228 3.626 0.854 -0.538 0.703 RESID 45 (L): 2.138 0.224 -1.477 -0.115 -0.382 -0.017 RESID 46 (L): -0.907 0.279 -1.212 -0.650 0.822 0.093 RESID 47 (G): -4.476 ----- 6.180 0.222 ----- 0.123 RESID 48 (L): -0.601 -0.086 2.337 0.419 -5.108 -0.662 RESID 49 (K): 3.824 0.085 2.609 0.808 3.959 0.414 RESID 50 (V): -4.374 -0.332 ----- 1.140 1.115 0.264 RESID 51 (K): 0.754 -0.181 0.150 0.371 0.753 0.177 RESID 52 (G): 0.332 ----- 4.504 0.836 ----- -0.033 RESID 53 (K): -0.234 0.119 ----- 0.544 0.571 -0.054 RESID 54 (P): ----- -0.007 -0.095 1.080 2.278 ----- RESID 55 (A): 2.897 0.241 -1.014 0.061 1.855 -0.061 RESID 56 (E): 1.596 0.150 -0.903 -0.487 0.645 -0.213 RESID 57 (N): -4.653 -0.199 0.723 -1.090 0.715 -0.281 RESID 58 (D): -3.681 -0.072 1.665 -0.569 -0.722 -0.303 RESID 59 (V): 0.831 -0.360 1.210 0.983 0.321 -0.052 RESID 60 (K): -1.393 0.330 -2.630 -0.729 0.445 -0.168 RESID 61 (L): 0.483 -0.464 -7.221 0.998 -0.144 0.872 RESID 62 (G): -1.103 ----- 2.807 -0.057 ----- 1.509 RESID 63 (A): -1.329 0.064 -3.820 -0.910 0.032 -0.277 RESID 64 (L): 1.620 -0.467 -0.575 0.275 -0.200 -0.297 RESID 65 (K): -3.958 -0.218 0.092 -1.879 -3.703 -0.355 RESID 66 (L): 7.866 -0.379 -0.328 0.389 -0.064 1.035 RESID 67 (K): 1.198 -0.021 ----- -1.962 0.209 -0.422 RESID 68 (P): ----- -0.158 -1.145 -1.186 0.202 ----- RESID 69 (N): 0.020 -0.481 3.147 0.378 -0.568 0.465 RESID 70 (T): 0.149 -0.405 6.715 2.828 0.523 0.202 RESID 71 (K): 1.288 0.334 1.844 0.436 -0.246 0.027 RESID 72 (I): 4.036 -0.012 3.540 0.174 -0.067 0.269 RESID 73 (M): 1.785 0.189 3.745 -0.103 -0.390 -0.280 RESID 74 (M): 2.060 0.582 3.179 -0.341 2.306 -0.016 RESID 75 (M): -0.974 0.269 2.871 -0.227 2.753 1.031 RESID 76 (G): -1.385 ----- 7.608 0.464 ----- 0.458 RESID 77 (T): -0.347 0.029 5.567 -0.020 0.059 0.262 RESID 78 (R): 0.711 -0.343 1.164 2.409 0.392 0.243 RESID 79 (E): -0.097 -0.341 1.570 1.240 0.969 -0.213 RESID 80 (E): 2.677 -0.150 ----- 1.606 1.434 -0.646 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 75 Average Difference: -0.331 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 86 Average Difference: 0.064 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 3.439 ppm Count: 70 Average Difference: -1.177 +/- 3.255 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 79 Average Difference: -0.460 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.474 ppm Count: 72 Average Difference: -0.244 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 75 Average Difference: -0.137 +/- 0.572 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 124.592 1.422 RESID 2 (A): HA 4.033 4.033 4.477 -0.444 RESID 2 (A): C 176.202 176.202 176.563 -0.361 RESID 2 (A): CA 53.215 53.215 51.379 1.836 RESID 2 (A): CB 19.376 19.376 19.140 0.236 RESID 2 (A): H 8.410 8.410 8.365 0.045 RESID 3 (L): N 123.255 123.255 125.199 -1.944 RESID 3 (L): HA 4.646 4.646 4.602 0.044 RESID 3 (L): CA 51.817 51.817 51.843 -0.026 RESID 3 (L): CB 43.557 43.557 42.746 0.811 RESID 3 (L): H 8.271 8.271 8.555 -0.284 RESID 4 (P): HA 4.606 4.606 4.718 -0.112 RESID 4 (P): C 179.796 179.796 175.768 4.028 RESID 4 (P): CA 63.240 63.240 62.265 0.975 RESID 4 (P): CB 32.070 32.070 32.791 -0.721 RESID 5 (I): N 122.161 122.161 118.153 4.008 RESID 5 (I): HA 4.359 4.359 4.728 -0.369 RESID 5 (I): C 179.202 179.202 175.507 3.695 RESID 5 (I): CA 60.833 60.833 59.906 0.927 RESID 5 (I): CB 43.943 43.943 42.283 1.660 RESID 5 (I): H 8.317 8.317 7.792 0.525 RESID 6 (I): N 125.649 125.649 127.832 -2.183 RESID 6 (I): HA 4.921 4.921 4.541 0.380 RESID 6 (I): C 178.393 178.393 174.567 3.826 RESID 6 (I): CA 59.865 59.865 61.032 -1.167 RESID 6 (I): CB 40.264 40.264 39.641 0.623 RESID 6 (I): H 8.408 8.408 8.251 0.157 RESID 7 (V): N 125.741 125.741 127.492 -1.751 RESID 7 (V): HA 4.930 4.930 4.771 0.159 RESID 7 (V): C 178.215 178.215 174.138 4.077 RESID 7 (V): CA 60.363 60.363 59.590 0.773 RESID 7 (V): CB 34.759 34.759 35.792 -1.033 RESID 7 (V): H 9.155 9.155 8.998 0.157 RESID 8 (K): N 128.098 128.098 128.589 -0.491 RESID 8 (K): HA 5.232 5.232 5.342 -0.110 RESID 8 (K): C 178.353 178.353 174.496 3.857 RESID 8 (K): CA 55.275 55.275 54.838 0.437 RESID 8 (K): CB 34.935 34.935 35.191 -0.256 RESID 8 (K): H 9.174 9.174 8.820 0.354 RESID 9 (W): N 125.952 125.952 128.026 -2.074 RESID 9 (W): HA 5.185 5.185 5.089 0.096 RESID 9 (W): C 176.432 176.432 175.812 0.620 RESID 9 (W): CA 57.734 57.734 56.726 1.008 RESID 9 (W): CB 31.561 31.561 33.062 -1.501 RESID 9 (W): H 8.844 8.844 8.577 0.267 RESID 10 (G): N 117.044 117.044 115.898 1.146 RESID 10 (G): CA 47.101 47.101 45.124 1.976 RESID 10 (G): H 8.683 8.683 8.544 0.139 RESID 11 (G): N 109.364 109.364 105.879 3.485 RESID 11 (G): C 179.353 179.353 174.478 4.875 RESID 11 (G): CA 45.460 45.460 44.748 0.712 RESID 11 (G): H 8.600 8.600 8.234 0.366 RESID 12 (Q): N 119.388 119.388 120.414 -1.026 RESID 12 (Q): HA 4.483 4.483 4.307 0.176 RESID 12 (Q): C 179.098 179.098 175.089 4.009 RESID 12 (Q): CA 54.502 54.502 54.712 -0.210 RESID 12 (Q): CB 32.178 32.178 29.923 2.255 RESID 12 (Q): H 7.865 7.865 7.915 -0.050 RESID 13 (E): N 119.756 119.756 119.829 -0.073 RESID 13 (E): HA 4.880 4.880 5.224 -0.344 RESID 13 (E): C 177.641 177.641 175.321 2.320 RESID 13 (E): CA 55.655 55.655 55.237 0.418 RESID 13 (E): CB 32.306 32.306 32.595 -0.289 RESID 13 (E): H 8.172 8.172 8.064 0.108 RESID 14 (Y): N 122.812 122.812 124.097 -1.285 RESID 14 (Y): HA 4.601 4.601 4.873 -0.272 RESID 14 (Y): C 177.990 177.990 174.982 3.008 RESID 14 (Y): CA 57.246 57.246 56.744 0.502 RESID 14 (Y): CB 40.544 40.544 41.039 -0.495 RESID 14 (Y): H 9.381 9.381 8.829 0.552 RESID 15 (S): N 118.339 118.339 118.591 -0.252 RESID 15 (S): HA 4.747 4.747 5.370 -0.623 RESID 15 (S): C 178.924 178.924 173.769 5.155 RESID 15 (S): CA 58.099 58.099 57.105 0.994 RESID 15 (S): CB 63.394 63.394 64.969 -1.575 RESID 15 (S): H 8.802 8.802 8.643 0.159 RESID 16 (V): N 128.611 128.611 121.555 7.056 RESID 16 (V): HA 4.205 4.205 4.365 -0.160 RESID 16 (V): CA 62.344 62.344 60.988 1.356 RESID 16 (V): CB 32.528 32.528 33.826 -1.298 RESID 16 (V): H 9.005 9.005 8.649 0.356 RESID 17 (T): N 116.170 116.170 115.229 0.941 RESID 17 (T): HA 4.533 4.533 4.543 -0.010 RESID 17 (T): C 177.649 177.649 173.896 3.753 RESID 17 (T): CA 62.331 62.331 62.248 0.083 RESID 17 (T): CB 70.040 70.040 68.898 1.142 RESID 17 (T): H 8.746 8.746 8.328 0.418 RESID 18 (T): N 107.517 107.517 114.175 -6.658 RESID 18 (T): HA 4.173 4.173 4.259 -0.086 RESID 18 (T): C 178.498 178.498 173.445 5.053 RESID 18 (T): CA 61.772 61.772 62.736 -0.964 RESID 18 (T): CB 69.121 69.121 69.145 -0.024 RESID 18 (T): H 6.812 6.812 7.997 -1.185 RESID 19 (L): N 123.019 123.019 117.102 5.917 RESID 19 (L): HA 4.583 4.583 4.708 -0.125 RESID 19 (L): C 177.299 177.299 174.758 2.541 RESID 19 (L): CA 54.180 54.180 52.558 1.622 RESID 19 (L): CB 42.711 42.711 44.883 -2.172 RESID 19 (L): H 8.388 8.388 7.151 1.237 RESID 20 (S): N 117.870 117.870 113.141 4.729 RESID 20 (S): HA 4.863 4.863 5.086 -0.223 RESID 20 (S): C 177.249 177.249 175.652 1.597 RESID 20 (S): CA 56.832 56.832 56.138 0.694 RESID 20 (S): CB 67.845 67.845 66.583 1.262 RESID 20 (S): H 9.714 9.714 8.095 1.619 RESID 21 (E): N 116.130 116.130 122.833 -6.703 RESID 21 (E): HA 3.740 3.740 3.912 -0.172 RESID 21 (E): C 176.555 176.555 176.226 0.329 RESID 21 (E): CA 59.134 59.134 59.683 -0.549 RESID 21 (E): CB 30.854 30.854 29.036 1.818 RESID 21 (E): H 8.491 8.491 8.979 -0.488 RESID 22 (D): N 115.741 115.741 115.991 -0.250 RESID 22 (D): HA 4.650 4.650 4.482 0.168 RESID 22 (D): C 176.555 176.555 176.110 0.445 RESID 22 (D): CA 55.156 55.156 54.455 0.701 RESID 22 (D): CB 42.579 42.579 40.014 2.565 RESID 22 (D): H 7.936 7.936 7.676 0.260 RESID 23 (D): N 119.945 119.945 121.200 -1.255 RESID 23 (D): HA 4.841 4.841 4.593 0.248 RESID 23 (D): C 178.264 178.264 175.626 2.638 RESID 23 (D): CA 55.223 55.223 56.059 -0.836 RESID 23 (D): CB 42.782 42.782 42.971 -0.188 RESID 23 (D): H 7.313 7.313 8.206 -0.893 RESID 24 (T): N 107.918 107.918 106.284 1.634 RESID 24 (T): HA 5.328 5.328 4.467 0.861 RESID 24 (T): C 176.363 176.363 174.166 2.197 RESID 24 (T): CA 60.989 60.989 61.568 -0.579 RESID 24 (T): CB 74.287 74.287 70.995 3.292 RESID 24 (T): H 9.630 9.630 7.472 2.158 RESID 25 (V): N 120.192 120.192 123.420 -3.228 RESID 25 (V): HA 3.334 3.334 3.624 -0.290 RESID 25 (V): C 175.092 175.092 177.146 -2.054 RESID 25 (V): CA 67.626 67.626 67.356 0.270 RESID 25 (V): CB 32.149 32.149 32.048 0.101 RESID 25 (V): H 8.260 8.260 8.901 -0.641 RESID 26 (L): N 119.941 119.941 118.824 1.117 RESID 26 (L): HA 3.872 3.872 4.144 -0.272 RESID 26 (L): C 174.996 174.996 178.480 -3.484 RESID 26 (L): CA 58.592 58.592 57.764 0.828 RESID 26 (L): CB 41.716 41.716 41.426 0.290 RESID 26 (L): H 8.523 8.523 8.245 0.278 RESID 27 (D): N 118.322 118.322 120.034 -1.712 RESID 27 (D): HA 4.273 4.273 4.433 -0.160 RESID 27 (D): CA 58.663 58.663 57.081 1.581 RESID 27 (D): CB 40.931 40.931 41.028 -0.097 RESID 27 (D): H 7.581 7.581 8.135 -0.554 RESID 28 (L): N 122.021 122.021 121.673 0.348 RESID 28 (L): HA 4.083 4.083 4.167 -0.084 RESID 28 (L): C 175.514 175.514 178.623 -3.109 RESID 28 (L): CA 58.772 58.772 58.001 0.771 RESID 28 (L): CB 41.225 41.225 42.338 -1.113 RESID 28 (L): H 7.837 7.837 7.935 -0.098 RESID 29 (K): N 119.086 119.086 119.297 -0.211 RESID 29 (K): HA 4.520 4.520 3.896 0.624 RESID 29 (K): C 172.261 172.261 178.771 -6.510 RESID 29 (K): CA 59.787 59.787 59.877 -0.090 RESID 29 (K): CB 34.297 34.297 31.868 2.429 RESID 29 (K): H 8.467 8.467 8.707 -0.240 RESID 30 (Q): N 119.268 119.268 118.331 0.937 RESID 30 (Q): HA 3.932 3.932 4.028 -0.096 RESID 30 (Q): C 174.240 174.240 178.378 -4.138 RESID 30 (Q): CA 59.663 59.663 58.527 1.136 RESID 30 (Q): CB 27.806 27.806 28.023 -0.217 RESID 30 (Q): H 9.049 9.049 7.834 1.215 RESID 31 (F): N 121.690 121.690 120.820 0.870 RESID 31 (F): HA 4.218 4.218 4.200 0.018 RESID 31 (F): C 173.970 173.970 177.567 -3.597 RESID 31 (F): CA 61.967 61.967 61.164 0.803 RESID 31 (F): CB 39.374 39.374 39.348 0.026 RESID 31 (F): H 8.039 8.039 7.755 0.284 RESID 32 (L): N 118.232 118.232 117.189 1.043 RESID 32 (L): HA 3.637 3.637 4.012 -0.375 RESID 32 (L): C 172.367 172.367 178.221 -5.854 RESID 32 (L): CA 57.708 57.708 57.874 -0.166 RESID 32 (L): CB 41.270 41.270 40.847 0.423 RESID 32 (L): H 8.776 8.776 8.201 0.575 RESID 33 (K): N 125.920 125.920 119.856 6.064 RESID 33 (K): HA 3.802 3.802 4.112 -0.310 RESID 33 (K): C 173.820 173.820 178.792 -4.972 RESID 33 (K): CA 60.116 60.116 58.617 1.499 RESID 33 (K): CB 31.701 31.701 31.234 0.467 RESID 33 (K): H 8.237 8.237 8.562 -0.325 RESID 34 (T): N 114.544 114.544 113.419 1.125 RESID 34 (T): HA 3.773 3.773 4.094 -0.321 RESID 34 (T): C 177.649 177.649 175.350 2.299 RESID 34 (T): CA 65.749 65.749 64.161 1.588 RESID 34 (T): CB 68.620 68.620 68.521 0.099 RESID 34 (T): H 7.281 7.281 7.443 -0.162 RESID 35 (L): N 117.590 117.590 118.599 -1.009 RESID 35 (L): HA 4.018 4.018 4.282 -0.264 RESID 35 (L): C 175.105 175.105 177.330 -2.225 RESID 35 (L): CA 57.015 57.015 55.942 1.073 RESID 35 (L): CB 44.003 44.003 42.301 1.702 RESID 35 (L): H 6.752 6.752 7.340 -0.588 RESID 36 (T): N 104.865 104.865 107.691 -2.826 RESID 36 (T): HA 3.967 3.967 4.425 -0.458 RESID 36 (T): C 178.094 178.094 175.851 2.243 RESID 36 (T): CA 62.756 62.756 62.428 0.328 RESID 36 (T): CB 72.343 72.343 70.216 2.127 RESID 36 (T): H 7.675 7.675 8.160 -0.485 RESID 37 (G): N 109.795 109.795 110.378 -0.583 RESID 37 (G): C 179.368 179.368 173.857 5.511 RESID 37 (G): CA 45.559 45.559 45.836 -0.277 RESID 37 (G): H 7.971 7.971 8.379 -0.408 RESID 38 (V): N 122.557 122.557 123.173 -0.616 RESID 38 (V): HA 3.638 3.638 4.060 -0.422 RESID 38 (V): C 177.289 177.289 175.040 2.249 RESID 38 (V): CA 62.437 62.437 61.385 1.052 RESID 38 (V): CB 31.390 31.390 32.382 -0.992 RESID 38 (V): H 7.533 7.533 6.947 0.586 RESID 39 (L): N 127.828 127.828 121.840 5.988 RESID 39 (L): HA 3.994 3.994 4.870 -0.876 RESID 39 (L): CA 54.437 54.437 50.903 3.534 RESID 39 (L): CB 40.557 40.557 40.468 0.089 RESID 39 (L): H 8.634 8.634 8.338 0.296 RESID 40 (P): HA 3.839 3.839 4.609 -0.770 RESID 40 (P): C 174.857 174.857 177.397 -2.540 RESID 40 (P): CA 66.989 66.989 64.612 2.377 RESID 40 (P): CB 32.322 32.322 31.933 0.389 RESID 41 (E): N 114.752 114.752 117.332 -2.580 RESID 41 (E): HA 4.071 4.071 4.132 -0.061 RESID 41 (E): C 176.350 176.350 177.758 -1.408 RESID 41 (E): CA 58.938 58.938 57.761 1.177 RESID 41 (E): CB 28.824 28.824 29.271 -0.447 RESID 41 (E): H 9.746 9.746 8.614 1.132 RESID 42 (R): N 118.145 118.145 116.865 1.280 RESID 42 (R): HA 4.315 4.315 4.405 -0.090 RESID 42 (R): C 177.731 177.731 176.694 1.037 RESID 42 (R): CA 55.448 55.448 56.853 -1.405 RESID 42 (R): CB 31.105 31.105 32.040 -0.935 RESID 42 (R): H 7.938 7.938 7.447 0.491 RESID 43 (Q): N 118.250 118.250 116.317 1.933 RESID 43 (Q): HA 4.251 4.251 4.654 -0.403 RESID 43 (Q): C 176.186 176.186 174.028 2.158 RESID 43 (Q): CA 56.537 56.537 53.676 2.861 RESID 43 (Q): CB 30.992 30.992 31.925 -0.933 RESID 43 (Q): H 7.034 7.034 7.733 -0.699 RESID 44 (K): N 122.693 122.693 118.752 3.941 RESID 44 (K): HA 4.464 4.464 4.635 -0.171 RESID 44 (K): C 178.040 178.040 174.349 3.691 RESID 44 (K): CA 55.552 55.552 54.810 0.742 RESID 44 (K): CB 34.325 34.325 34.664 -0.339 RESID 44 (K): H 8.806 8.806 8.041 0.765 RESID 45 (L): N 124.806 124.806 122.851 1.955 RESID 45 (L): HA 4.943 4.943 4.690 0.253 RESID 45 (L): C 176.506 176.506 177.888 -1.382 RESID 45 (L): CA 53.542 53.542 54.018 -0.476 RESID 45 (L): CB 41.821 41.821 42.098 -0.277 RESID 45 (L): H 8.704 8.704 8.637 0.067 RESID 46 (L): N 124.709 124.709 125.711 -1.002 RESID 46 (L): HA 4.358 4.358 4.063 0.295 RESID 46 (L): C 175.289 175.289 176.516 -1.227 RESID 46 (L): CA 55.759 55.759 56.580 -0.821 RESID 46 (L): CB 42.526 42.526 41.923 0.603 RESID 46 (L): H 8.751 8.751 8.703 0.048 RESID 47 (G): N 109.276 109.276 114.056 -4.780 RESID 47 (G): C 179.057 179.057 172.561 6.496 RESID 47 (G): CA 45.560 45.560 45.571 -0.011 RESID 47 (G): H 8.300 8.300 8.242 0.058 RESID 48 (L): N 119.707 119.707 119.791 -0.084 RESID 48 (L): HA 4.590 4.590 4.635 -0.045 RESID 48 (L): C 177.598 177.598 174.820 2.778 RESID 48 (L): CA 53.945 53.945 54.108 -0.164 RESID 48 (L): CB 41.414 41.414 46.363 -4.949 RESID 48 (L): H 7.581 7.581 8.120 -0.539 RESID 49 (K): N 124.527 124.527 120.992 3.535 RESID 49 (K): HA 4.852 4.852 4.764 0.088 RESID 49 (K): C 178.059 178.059 175.338 2.721 RESID 49 (K): CA 55.663 55.663 54.786 0.877 RESID 49 (K): CB 37.581 37.581 33.494 4.087 RESID 49 (K): H 8.606 8.606 8.199 0.407 RESID 50 (V): N 119.184 119.184 123.638 -4.454 RESID 50 (V): HA 4.113 4.113 4.314 -0.201 RESID 50 (V): CA 61.865 61.865 60.572 1.293 RESID 50 (V): CB 34.734 34.734 34.352 0.382 RESID 50 (V): H 8.799 8.799 8.702 0.097 RESID 51 (K): N 127.069 127.069 127.170 -0.101 RESID 51 (K): HA 3.824 3.824 3.982 -0.158 RESID 51 (K): C 176.418 176.418 176.401 0.017 RESID 51 (K): CA 57.407 57.407 57.122 0.285 RESID 51 (K): CB 30.655 30.655 29.849 0.806 RESID 51 (K): H 9.451 9.451 9.254 0.197 RESID 52 (G): N 102.671 102.671 103.193 -0.522 RESID 52 (G): C 179.392 179.392 174.585 4.807 RESID 52 (G): CA 45.810 45.810 45.043 0.767 RESID 52 (G): H 8.512 8.512 8.498 0.014 RESID 53 (K): N 121.307 121.307 121.429 -0.122 RESID 53 (K): HA 4.829 4.829 4.717 0.112 RESID 53 (K): CA 53.616 53.616 53.115 0.501 RESID 53 (K): CB 33.940 33.940 32.944 0.996 RESID 53 (K): H 7.781 7.781 7.752 0.029 RESID 54 (P): HA 4.376 4.376 4.381 -0.005 RESID 54 (P): C 175.954 175.954 176.051 -0.097 RESID 54 (P): CA 63.817 63.817 62.712 1.105 RESID 54 (P): CB 32.151 32.151 29.894 2.257 RESID 55 (A): N 125.654 125.654 122.786 2.868 RESID 55 (A): HA 4.138 4.138 3.901 0.237 RESID 55 (A): C 175.977 175.977 176.922 -0.945 RESID 55 (A): CA 52.664 52.664 52.606 0.058 RESID 55 (A): CB 20.044 20.044 18.222 1.822 RESID 55 (A): H 8.114 8.114 8.159 -0.045 RESID 56 (E): N 122.313 122.313 120.714 1.599 RESID 56 (E): HA 4.215 4.215 4.056 0.159 RESID 56 (E): C 176.924 176.924 177.951 -1.027 RESID 56 (E): CA 56.089 56.089 56.128 -0.039 RESID 56 (E): CB 31.086 31.086 30.392 0.694 RESID 56 (E): H 8.179 8.179 8.322 -0.143 RESID 57 (N): N 115.140 115.140 120.841 -5.701 RESID 57 (N): HA 4.229 4.229 4.413 -0.184 RESID 57 (N): C 177.457 177.457 176.936 0.521 RESID 57 (N): CA 55.199 55.199 56.231 -1.032 RESID 57 (N): CB 39.227 39.227 38.245 0.982 RESID 57 (N): H 8.504 8.504 8.873 -0.369 RESID 58 (D): N 112.832 112.832 117.124 -4.292 RESID 58 (D): HA 4.488 4.488 4.569 -0.081 RESID 58 (D): C 177.255 177.255 175.796 1.459 RESID 58 (D): CA 53.608 53.608 54.595 -0.987 RESID 58 (D): CB 40.304 40.304 41.142 -0.838 RESID 58 (D): H 8.198 8.198 8.392 -0.194 RESID 59 (V): N 122.073 122.073 120.771 1.302 RESID 59 (V): HA 3.593 3.593 3.949 -0.356 RESID 59 (V): C 177.321 177.321 175.960 1.361 RESID 59 (V): CA 63.840 63.840 62.948 0.892 RESID 59 (V): CB 32.322 32.322 31.953 0.369 RESID 59 (V): H 7.353 7.353 7.723 -0.370 RESID 60 (K): N 125.064 125.064 126.274 -1.210 RESID 60 (K): HA 4.447 4.447 4.120 0.327 RESID 60 (K): C 174.649 174.649 177.295 -2.646 RESID 60 (K): CA 56.185 56.185 56.887 -0.702 RESID 60 (K): CB 33.105 33.105 32.659 0.446 RESID 60 (K): H 8.339 8.339 8.499 -0.160 RESID 61 (L): N 121.612 121.612 121.350 0.262 RESID 61 (L): HA 3.776 3.776 4.219 -0.443 RESID 61 (L): C 171.906 171.906 179.128 -7.222 RESID 61 (L): CA 57.987 57.987 57.078 0.909 RESID 61 (L): CB 40.832 40.832 40.961 -0.129 RESID 61 (L): H 9.423 9.423 8.508 0.915 RESID 62 (G): N 104.008 104.008 105.042 -1.034 RESID 62 (G): C 177.869 177.869 175.063 2.806 RESID 62 (G): CA 46.772 46.772 46.814 -0.042 RESID 62 (G): H 9.107 9.107 7.607 1.500 RESID 63 (A): N 122.025 122.025 123.363 -1.338 RESID 63 (A): HA 4.273 4.273 4.208 0.065 RESID 63 (A): C 174.499 174.499 178.317 -3.818 RESID 63 (A): CA 53.421 53.421 54.331 -0.910 RESID 63 (A): CB 18.816 18.816 18.787 0.029 RESID 63 (A): H 7.755 7.755 8.026 -0.271 RESID 64 (L): N 115.454 115.454 113.796 1.658 RESID 64 (L): HA 4.068 4.068 4.534 -0.466 RESID 64 (L): C 177.197 177.197 177.744 -0.547 RESID 64 (L): CA 55.567 55.567 55.297 0.270 RESID 64 (L): CB 42.136 42.136 42.323 -0.187 RESID 64 (L): H 7.214 7.214 7.509 -0.295 RESID 65 (K): N 114.830 114.830 118.809 -3.979 RESID 65 (K): HA 3.838 3.838 4.055 -0.217 RESID 65 (K): C 177.061 177.061 176.921 0.140 RESID 65 (K): CA 56.737 56.737 58.660 -1.923 RESID 65 (K): CB 29.307 29.307 32.999 -3.692 RESID 65 (K): H 7.642 7.642 7.988 -0.346 RESID 66 (L): N 119.305 119.305 111.454 7.851 RESID 66 (L): HA 4.163 4.163 4.560 -0.397 RESID 66 (L): C 175.393 175.393 175.731 -0.338 RESID 66 (L): CA 54.847 54.847 54.505 0.342 RESID 66 (L): CB 42.712 42.712 42.843 -0.131 RESID 66 (L): H 8.516 8.516 7.479 1.037 RESID 67 (K): N 121.480 121.480 120.301 1.179 RESID 67 (K): HA 4.497 4.497 4.516 -0.019 RESID 67 (K): CA 54.152 54.152 56.152 -2.000 RESID 67 (K): CB 31.999 31.999 31.796 0.203 RESID 67 (K): H 7.955 7.955 8.367 -0.412 RESID 68 (P): HA 4.169 4.169 4.320 -0.151 RESID 68 (P): C 176.609 176.609 177.851 -1.242 RESID 68 (P): CA 64.389 64.389 65.494 -1.105 RESID 68 (P): CB 32.214 32.214 31.922 0.292 RESID 69 (N): N 115.414 115.414 116.495 -1.081 RESID 69 (N): HA 3.962 3.962 4.411 -0.449 RESID 69 (N): C 178.824 178.824 175.896 2.928 RESID 69 (N): CA 55.021 55.021 55.606 -0.585 RESID 69 (N): CB 37.047 37.047 37.244 -0.197 RESID 69 (N): H 8.966 8.966 8.582 0.384 RESID 70 (T): N 115.426 115.426 116.112 -0.686 RESID 70 (T): HA 3.949 3.949 4.434 -0.485 RESID 70 (T): C 180.592 180.592 173.885 6.707 RESID 70 (T): CA 65.247 65.247 63.069 2.178 RESID 70 (T): CB 70.132 70.132 70.306 -0.174 RESID 70 (T): H 7.712 7.712 7.619 0.093 RESID 71 (K): N 124.603 124.603 123.248 1.355 RESID 71 (K): HA 5.179 5.179 4.979 0.200 RESID 71 (K): C 177.157 177.157 176.310 0.847 RESID 71 (K): CA 55.340 55.340 55.665 -0.325 RESID 71 (K): CB 33.729 33.729 33.723 0.006 RESID 71 (K): H 8.284 8.284 8.337 -0.053 RESID 72 (I): N 123.505 123.505 119.437 4.068 RESID 72 (I): HA 4.511 4.511 4.507 0.004 RESID 72 (I): C 178.360 178.360 174.953 3.407 RESID 72 (I): CA 59.636 59.636 59.265 0.371 RESID 72 (I): CB 40.827 40.827 40.707 0.120 RESID 72 (I): H 9.142 9.142 9.025 0.117 RESID 73 (M): N 123.090 123.090 121.271 1.819 RESID 73 (M): HA 5.122 5.122 4.981 0.141 RESID 73 (M): C 179.095 179.095 175.282 3.813 RESID 73 (M): CA 54.949 54.949 54.870 0.079 RESID 73 (M): CB 35.143 35.143 35.884 -0.741 RESID 73 (M): H 8.556 8.556 8.779 -0.223 RESID 74 (M): N 124.481 124.481 122.340 2.141 RESID 74 (M): HA 5.288 5.288 4.693 0.595 RESID 74 (M): C 178.476 178.476 175.283 3.193 RESID 74 (M): CA 54.862 54.862 55.175 -0.313 RESID 74 (M): CB 36.294 36.294 33.954 2.340 RESID 74 (M): H 8.924 8.924 8.831 0.093 RESID 75 (M): N 123.963 123.963 124.796 -0.833 RESID 75 (M): HA 5.093 5.093 4.806 0.287 RESID 75 (M): C 177.842 177.842 175.058 2.784 RESID 75 (M): CA 54.265 54.265 54.477 -0.212 RESID 75 (M): CB 35.566 35.566 32.830 2.736 RESID 75 (M): H 9.112 9.112 8.079 1.033 RESID 76 (G): N 109.773 109.773 110.815 -1.042 RESID 76 (G): C 180.165 180.165 172.402 7.763 RESID 76 (G): CA 45.901 45.901 45.301 0.600 RESID 76 (G): H 8.711 8.711 8.222 0.489 RESID 77 (T): N 113.345 113.345 114.017 -0.672 RESID 77 (T): HA 4.787 4.787 4.794 -0.007 RESID 77 (T): C 178.955 178.955 173.352 5.603 RESID 77 (T): CA 60.728 60.728 60.000 0.728 RESID 77 (T): CB 71.481 71.481 70.766 0.716 RESID 77 (T): H 8.280 8.280 7.994 0.286 RESID 78 (R): N 122.844 122.844 123.617 -0.773 RESID 78 (R): HA 4.148 4.148 4.374 -0.226 RESID 78 (R): C 177.011 177.011 175.501 1.510 RESID 78 (R): CA 56.881 56.881 55.238 1.643 RESID 78 (R): CB 31.607 31.607 30.654 0.953 RESID 78 (R): H 8.852 8.852 8.613 0.239 RESID 79 (E): N 122.181 122.181 122.472 -0.291 RESID 79 (E): HA 4.206 4.206 4.554 -0.348 RESID 79 (E): C 176.784 176.784 175.617 1.167 RESID 79 (E): CA 57.007 57.007 55.240 1.767 RESID 79 (E): CB 30.764 30.764 31.470 -0.706 RESID 79 (E): H 8.300 8.300 8.396 -0.096 RESID 80 (E): N 126.965 126.965 120.029 6.936 RESID 80 (E): HA 4.049 4.049 4.600 -0.551 RESID 80 (E): CA 58.328 58.328 55.800 2.528 RESID 80 (E): CB 31.287 31.287 30.709 0.578 RESID 80 (E): H 8.015 8.015 8.454 -0.439 N HA C CA CB H RESID 3 (L): -1.944 0.044 ----- -0.026 0.811 -0.284 RESID 4 (P): ----- -0.112 4.028 0.975 -0.721 ----- RESID 5 (I): 4.008 -0.369 3.695 0.927 1.660 0.525 RESID 6 (I): -2.183 0.380 3.826 -1.167 0.623 0.157 RESID 7 (V): -1.751 0.159 4.077 0.773 -1.033 0.157 RESID 8 (K): -0.491 -0.110 3.857 0.437 -0.256 0.354 RESID 9 (W): -2.074 0.096 0.620 1.008 -1.501 0.267 RESID 10 (G): 1.146 ----- ----- 1.976 ----- 0.139 RESID 11 (G): 3.485 ----- 4.875 0.712 ----- 0.366 RESID 12 (Q): -1.026 0.176 4.009 -0.210 2.255 -0.050 RESID 13 (E): -0.073 -0.344 2.320 0.418 -0.289 0.108 RESID 14 (Y): -1.285 -0.272 3.008 0.502 -0.495 0.552 RESID 15 (S): -0.252 -0.623 5.155 0.994 -1.575 0.159 RESID 16 (V): 7.056 -0.160 ----- 1.356 -1.298 0.356 RESID 17 (T): 0.941 -0.010 3.753 0.083 1.142 0.418 RESID 18 (T): -6.658 -0.086 5.053 -0.964 -0.024 -1.185 RESID 19 (L): 5.917 -0.125 2.541 1.622 -2.172 1.237 RESID 20 (S): 4.729 -0.223 1.597 0.694 1.262 1.619 RESID 21 (E): -6.703 -0.172 0.329 -0.549 1.818 -0.488 RESID 22 (D): -0.250 0.168 0.445 0.701 2.565 0.260 RESID 23 (D): -1.255 0.248 2.638 -0.836 -0.188 -0.893 RESID 24 (T): 1.634 0.861 2.197 -0.579 3.292 2.158 RESID 25 (V): -3.228 -0.290 -2.054 0.270 0.101 -0.641 RESID 26 (L): 1.117 -0.272 -3.484 0.828 0.290 0.278 RESID 27 (D): -1.712 -0.160 ----- 1.581 -0.097 -0.554 RESID 28 (L): 0.348 -0.084 -3.109 0.771 -1.113 -0.098 RESID 29 (K): -0.211 0.624 -6.510 -0.090 2.429 -0.240 RESID 30 (Q): 0.937 -0.096 -4.138 1.136 -0.217 1.215 RESID 31 (F): 0.870 0.018 -3.597 0.803 0.026 0.284 RESID 32 (L): 1.043 -0.375 -5.854 -0.166 0.423 0.575 RESID 33 (K): 6.064 -0.310 -4.972 1.499 0.467 -0.325 RESID 34 (T): 1.125 -0.321 2.299 1.588 0.099 -0.162 RESID 35 (L): -1.009 -0.264 -2.225 1.073 1.702 -0.588 RESID 36 (T): -2.826 -0.458 2.243 0.328 2.127 -0.485 RESID 37 (G): -0.583 ----- 5.511 -0.277 ----- -0.408 RESID 38 (V): -0.616 -0.422 2.249 1.052 -0.992 0.586 RESID 39 (L): 5.988 -0.876 ----- 3.534 0.089 0.296 RESID 40 (P): ----- -0.770 -2.540 2.377 0.389 ----- RESID 41 (E): -2.580 -0.061 -1.408 1.177 -0.447 1.132 RESID 42 (R): 1.280 -0.090 1.037 -1.405 -0.935 0.491 RESID 43 (Q): 1.933 -0.403 2.158 2.861 -0.933 -0.699 RESID 44 (K): 3.941 -0.171 3.691 0.742 -0.339 0.765 RESID 45 (L): 1.955 0.253 -1.382 -0.476 -0.277 0.067 RESID 46 (L): -1.002 0.295 -1.227 -0.821 0.603 0.048 RESID 47 (G): -4.780 ----- 6.496 -0.011 ----- 0.058 RESID 48 (L): -0.084 -0.045 2.778 -0.164 -4.949 -0.539 RESID 49 (K): 3.535 0.088 2.721 0.877 4.087 0.407 RESID 50 (V): -4.454 -0.201 ----- 1.293 0.382 0.097 RESID 51 (K): -0.101 -0.158 0.017 0.285 0.806 0.197 RESID 52 (G): -0.522 ----- 4.807 0.767 ----- 0.014 RESID 53 (K): -0.122 0.112 ----- 0.501 0.996 0.029 RESID 54 (P): ----- -0.005 -0.097 1.105 2.257 ----- RESID 55 (A): 2.868 0.237 -0.945 0.058 1.822 -0.045 RESID 56 (E): 1.599 0.159 -1.027 -0.039 0.694 -0.143 RESID 57 (N): -5.701 -0.184 0.521 -1.032 0.982 -0.369 RESID 58 (D): -4.292 -0.081 1.459 -0.987 -0.838 -0.194 RESID 59 (V): 1.302 -0.356 1.361 0.892 0.369 -0.370 RESID 60 (K): -1.210 0.327 -2.646 -0.702 0.446 -0.160 RESID 61 (L): 0.262 -0.443 -7.222 0.909 -0.129 0.915 RESID 62 (G): -1.034 ----- 2.806 -0.042 ----- 1.500 RESID 63 (A): -1.338 0.065 -3.818 -0.910 0.029 -0.271 RESID 64 (L): 1.658 -0.466 -0.547 0.270 -0.187 -0.295 RESID 65 (K): -3.979 -0.217 0.140 -1.923 -3.692 -0.346 RESID 66 (L): 7.851 -0.397 -0.338 0.342 -0.131 1.037 RESID 67 (K): 1.179 -0.019 ----- -2.000 0.203 -0.412 RESID 68 (P): ----- -0.151 -1.242 -1.105 0.292 ----- RESID 69 (N): -1.081 -0.449 2.928 -0.585 -0.197 0.384 RESID 70 (T): -0.686 -0.485 6.707 2.178 -0.174 0.093 RESID 71 (K): 1.355 0.200 0.847 -0.325 0.006 -0.053 RESID 72 (I): 4.068 0.004 3.407 0.371 0.120 0.117 RESID 73 (M): 1.819 0.141 3.813 0.079 -0.741 -0.223 RESID 74 (M): 2.141 0.595 3.193 -0.313 2.340 0.093 RESID 75 (M): -0.833 0.287 2.784 -0.212 2.736 1.033 RESID 76 (G): -1.042 ----- 7.763 0.600 ----- 0.489 RESID 77 (T): -0.672 -0.007 5.603 0.728 0.716 0.286 RESID 78 (R): -0.773 -0.226 1.510 1.643 0.953 0.239 RESID 79 (E): -0.291 -0.348 1.167 1.767 -0.706 -0.096 RESID 80 (E): 6.936 -0.551 ----- 2.528 0.578 -0.439 DATA CS_STAT_INFO N RMS: 2.988 ppm Count: 75 Average Difference: -0.277 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 86 Average Difference: 0.062 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 3.425 ppm Count: 70 Average Difference: -1.133 +/- 3.256 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 79 Average Difference: -0.455 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.434 ppm Count: 72 Average Difference: -0.258 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 75 Average Difference: -0.141 +/- 0.584 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 126.006 0.008 RESID 2 (A): HA 4.033 4.033 4.279 -0.246 RESID 2 (A): C 176.202 176.202 176.898 -0.696 RESID 2 (A): CA 53.215 53.215 52.009 1.206 RESID 2 (A): CB 19.376 19.376 19.150 0.226 RESID 2 (A): H 8.410 8.410 8.373 0.037 RESID 3 (L): N 123.255 123.255 125.211 -1.956 RESID 3 (L): HA 4.646 4.646 4.571 0.075 RESID 3 (L): CA 51.817 51.817 51.684 0.133 RESID 3 (L): CB 43.557 43.557 42.891 0.666 RESID 3 (L): H 8.271 8.271 8.338 -0.067 RESID 4 (P): HA 4.606 4.606 4.707 -0.101 RESID 4 (P): C 179.796 179.796 175.730 4.066 RESID 4 (P): CA 63.240 63.240 62.264 0.976 RESID 4 (P): CB 32.070 32.070 32.778 -0.708 RESID 5 (I): N 122.161 122.161 118.280 3.881 RESID 5 (I): HA 4.359 4.359 4.728 -0.369 RESID 5 (I): C 179.202 179.202 175.529 3.673 RESID 5 (I): CA 60.833 60.833 59.844 0.989 RESID 5 (I): CB 43.943 43.943 42.333 1.610 RESID 5 (I): H 8.317 8.317 7.812 0.505 RESID 6 (I): N 125.649 125.649 127.544 -1.895 RESID 6 (I): HA 4.921 4.921 4.564 0.357 RESID 6 (I): C 178.393 178.393 174.687 3.706 RESID 6 (I): CA 59.865 59.865 60.980 -1.115 RESID 6 (I): CB 40.264 40.264 39.969 0.295 RESID 6 (I): H 8.408 8.408 8.220 0.188 RESID 7 (V): N 125.741 125.741 127.263 -1.522 RESID 7 (V): HA 4.930 4.930 4.784 0.146 RESID 7 (V): C 178.215 178.215 173.970 4.245 RESID 7 (V): CA 60.363 60.363 60.418 -0.055 RESID 7 (V): CB 34.759 34.759 36.103 -1.344 RESID 7 (V): H 9.155 9.155 8.987 0.168 RESID 8 (K): N 128.098 128.098 128.345 -0.247 RESID 8 (K): HA 5.232 5.232 5.432 -0.200 RESID 8 (K): C 178.353 178.353 174.365 3.988 RESID 8 (K): CA 55.275 55.275 54.780 0.495 RESID 8 (K): CB 34.935 34.935 35.420 -0.485 RESID 8 (K): H 9.174 9.174 8.946 0.228 RESID 9 (W): N 125.952 125.952 128.133 -2.181 RESID 9 (W): HA 5.185 5.185 5.099 0.086 RESID 9 (W): C 176.432 176.432 175.832 0.600 RESID 9 (W): CA 57.734 57.734 56.749 0.985 RESID 9 (W): CB 31.561 31.561 33.186 -1.625 RESID 9 (W): H 8.844 8.844 8.566 0.278 RESID 10 (G): N 117.044 117.044 115.412 1.632 RESID 10 (G): CA 47.101 47.101 45.203 1.898 RESID 10 (G): H 8.683 8.683 8.451 0.232 RESID 11 (G): N 109.364 109.364 104.826 4.538 RESID 11 (G): C 179.353 179.353 174.621 4.732 RESID 11 (G): CA 45.460 45.460 44.812 0.648 RESID 11 (G): H 8.600 8.600 8.178 0.422 RESID 12 (Q): N 119.388 119.388 119.835 -0.447 RESID 12 (Q): HA 4.483 4.483 4.373 0.110 RESID 12 (Q): C 179.098 179.098 174.333 4.765 RESID 12 (Q): CA 54.502 54.502 54.539 -0.037 RESID 12 (Q): CB 32.178 32.178 30.337 1.841 RESID 12 (Q): H 7.865 7.865 8.001 -0.136 RESID 13 (E): N 119.756 119.756 119.426 0.330 RESID 13 (E): HA 4.880 4.880 5.237 -0.357 RESID 13 (E): C 177.641 177.641 175.226 2.415 RESID 13 (E): CA 55.655 55.655 54.771 0.884 RESID 13 (E): CB 32.306 32.306 32.598 -0.292 RESID 13 (E): H 8.172 8.172 8.040 0.132 RESID 14 (Y): N 122.812 122.812 124.198 -1.386 RESID 14 (Y): HA 4.601 4.601 4.793 -0.192 RESID 14 (Y): C 177.990 177.990 174.890 3.100 RESID 14 (Y): CA 57.246 57.246 56.800 0.446 RESID 14 (Y): CB 40.544 40.544 41.222 -0.678 RESID 14 (Y): H 9.381 9.381 8.822 0.559 RESID 15 (S): N 118.339 118.339 118.966 -0.627 RESID 15 (S): HA 4.747 4.747 5.331 -0.584 RESID 15 (S): C 178.924 178.924 173.592 5.332 RESID 15 (S): CA 58.099 58.099 57.164 0.935 RESID 15 (S): CB 63.394 63.394 64.865 -1.471 RESID 15 (S): H 8.802 8.802 8.633 0.169 RESID 16 (V): N 128.611 128.611 121.636 6.975 RESID 16 (V): HA 4.205 4.205 4.391 -0.186 RESID 16 (V): CA 62.344 62.344 60.362 1.982 RESID 16 (V): CB 32.528 32.528 34.231 -1.703 RESID 16 (V): H 9.005 9.005 8.643 0.361 RESID 17 (T): N 116.170 116.170 114.398 1.772 RESID 17 (T): HA 4.533 4.533 4.534 -0.001 RESID 17 (T): C 177.649 177.649 173.865 3.784 RESID 17 (T): CA 62.331 62.331 62.213 0.118 RESID 17 (T): CB 70.040 70.040 68.692 1.348 RESID 17 (T): H 8.746 8.746 8.337 0.409 RESID 18 (T): N 107.517 107.517 113.722 -6.205 RESID 18 (T): HA 4.173 4.173 4.246 -0.073 RESID 18 (T): C 178.498 178.498 173.575 4.923 RESID 18 (T): CA 61.772 61.772 62.319 -0.547 RESID 18 (T): CB 69.121 69.121 68.942 0.179 RESID 18 (T): H 6.812 6.812 8.044 -1.232 RESID 19 (L): N 123.019 123.019 117.676 5.343 RESID 19 (L): HA 4.583 4.583 4.708 -0.125 RESID 19 (L): C 177.299 177.299 174.820 2.479 RESID 19 (L): CA 54.180 54.180 52.619 1.561 RESID 19 (L): CB 42.711 42.711 45.071 -2.360 RESID 19 (L): H 8.388 8.388 7.206 1.182 RESID 20 (S): N 117.870 117.870 113.078 4.792 RESID 20 (S): HA 4.863 4.863 5.096 -0.233 RESID 20 (S): C 177.249 177.249 175.597 1.652 RESID 20 (S): CA 56.832 56.832 56.191 0.641 RESID 20 (S): CB 67.845 67.845 66.735 1.110 RESID 20 (S): H 9.714 9.714 8.044 1.670 RESID 21 (E): N 116.130 116.130 123.101 -6.971 RESID 21 (E): HA 3.740 3.740 3.912 -0.172 RESID 21 (E): C 176.555 176.555 176.479 0.076 RESID 21 (E): CA 59.134 59.134 59.836 -0.702 RESID 21 (E): CB 30.854 30.854 29.204 1.650 RESID 21 (E): H 8.491 8.491 8.998 -0.507 RESID 22 (D): N 115.741 115.741 114.814 0.927 RESID 22 (D): HA 4.650 4.650 4.485 0.165 RESID 22 (D): C 176.555 176.555 176.464 0.091 RESID 22 (D): CA 55.156 55.156 54.775 0.381 RESID 22 (D): CB 42.579 42.579 40.088 2.491 RESID 22 (D): H 7.936 7.936 7.763 0.173 RESID 23 (D): N 119.945 119.945 120.882 -0.937 RESID 23 (D): HA 4.841 4.841 4.585 0.256 RESID 23 (D): C 178.264 178.264 175.536 2.728 RESID 23 (D): CA 55.223 55.223 55.928 -0.705 RESID 23 (D): CB 42.782 42.782 43.062 -0.280 RESID 23 (D): H 7.313 7.313 8.091 -0.778 RESID 24 (T): N 107.918 107.918 105.716 2.202 RESID 24 (T): HA 5.328 5.328 4.563 0.765 RESID 24 (T): C 176.363 176.363 174.441 1.922 RESID 24 (T): CA 60.989 60.989 61.389 -0.400 RESID 24 (T): CB 74.287 74.287 71.048 3.239 RESID 24 (T): H 9.630 9.630 7.391 2.239 RESID 25 (V): N 120.192 120.192 123.186 -2.994 RESID 25 (V): HA 3.334 3.334 3.620 -0.286 RESID 25 (V): C 175.092 175.092 177.163 -2.071 RESID 25 (V): CA 67.626 67.626 67.499 0.127 RESID 25 (V): CB 32.149 32.149 32.059 0.090 RESID 25 (V): H 8.260 8.260 9.068 -0.808 RESID 26 (L): N 119.941 119.941 119.116 0.825 RESID 26 (L): HA 3.872 3.872 3.983 -0.111 RESID 26 (L): C 174.996 174.996 178.415 -3.419 RESID 26 (L): CA 58.592 58.592 58.243 0.349 RESID 26 (L): CB 41.716 41.716 41.401 0.315 RESID 26 (L): H 8.523 8.523 8.027 0.496 RESID 27 (D): N 118.322 118.322 119.963 -1.641 RESID 27 (D): HA 4.273 4.273 4.437 -0.164 RESID 27 (D): CA 58.663 58.663 57.049 1.614 RESID 27 (D): CB 40.931 40.931 41.008 -0.077 RESID 27 (D): H 7.581 7.581 8.121 -0.540 RESID 28 (L): N 122.021 122.021 121.720 0.301 RESID 28 (L): HA 4.083 4.083 4.129 -0.046 RESID 28 (L): C 175.514 175.514 178.592 -3.078 RESID 28 (L): CA 58.772 58.772 58.090 0.682 RESID 28 (L): CB 41.225 41.225 42.306 -1.081 RESID 28 (L): H 7.837 7.837 7.921 -0.084 RESID 29 (K): N 119.086 119.086 119.313 -0.227 RESID 29 (K): HA 4.520 4.520 3.896 0.624 RESID 29 (K): C 172.261 172.261 178.726 -6.465 RESID 29 (K): CA 59.787 59.787 59.889 -0.102 RESID 29 (K): CB 34.297 34.297 31.864 2.433 RESID 29 (K): H 8.467 8.467 8.721 -0.254 RESID 30 (Q): N 119.268 119.268 118.313 0.955 RESID 30 (Q): HA 3.932 3.932 4.027 -0.095 RESID 30 (Q): C 174.240 174.240 178.421 -4.181 RESID 30 (Q): CA 59.663 59.663 58.532 1.131 RESID 30 (Q): CB 27.806 27.806 28.046 -0.240 RESID 30 (Q): H 9.049 9.049 7.841 1.208 RESID 31 (F): N 121.690 121.690 120.786 0.904 RESID 31 (F): HA 4.218 4.218 4.213 0.005 RESID 31 (F): C 173.970 173.970 177.552 -3.582 RESID 31 (F): CA 61.967 61.967 61.192 0.775 RESID 31 (F): CB 39.374 39.374 39.418 -0.044 RESID 31 (F): H 8.039 8.039 7.781 0.258 RESID 32 (L): N 118.232 118.232 117.267 0.965 RESID 32 (L): HA 3.637 3.637 4.016 -0.379 RESID 32 (L): C 172.367 172.367 178.299 -5.932 RESID 32 (L): CA 57.708 57.708 57.928 -0.220 RESID 32 (L): CB 41.270 41.270 40.896 0.374 RESID 32 (L): H 8.776 8.776 8.226 0.550 RESID 33 (K): N 125.920 125.920 119.612 6.308 RESID 33 (K): HA 3.802 3.802 4.098 -0.296 RESID 33 (K): C 173.820 173.820 178.678 -4.858 RESID 33 (K): CA 60.116 60.116 58.499 1.617 RESID 33 (K): CB 31.701 31.701 31.199 0.502 RESID 33 (K): H 8.237 8.237 8.522 -0.285 RESID 34 (T): N 114.544 114.544 114.125 0.419 RESID 34 (T): HA 3.773 3.773 4.057 -0.284 RESID 34 (T): C 177.649 177.649 175.765 1.884 RESID 34 (T): CA 65.749 65.749 64.329 1.420 RESID 34 (T): CB 68.620 68.620 68.424 0.196 RESID 34 (T): H 7.281 7.281 7.506 -0.225 RESID 35 (L): N 117.590 117.590 117.975 -0.385 RESID 35 (L): HA 4.018 4.018 4.331 -0.313 RESID 35 (L): C 175.105 175.105 177.403 -2.298 RESID 35 (L): CA 57.015 57.015 55.690 1.325 RESID 35 (L): CB 44.003 44.003 42.380 1.623 RESID 35 (L): H 6.752 6.752 7.306 -0.554 RESID 36 (T): N 104.865 104.865 107.878 -3.013 RESID 36 (T): HA 3.967 3.967 4.359 -0.392 RESID 36 (T): C 178.094 178.094 175.963 2.131 RESID 36 (T): CA 62.756 62.756 63.400 -0.644 RESID 36 (T): CB 72.343 72.343 70.749 1.594 RESID 36 (T): H 7.675 7.675 7.894 -0.219 RESID 37 (G): N 109.795 109.795 111.088 -1.293 RESID 37 (G): C 179.368 179.368 173.451 5.917 RESID 37 (G): CA 45.559 45.559 46.022 -0.463 RESID 37 (G): H 7.971 7.971 8.607 -0.636 RESID 38 (V): N 122.557 122.557 122.627 -0.070 RESID 38 (V): HA 3.638 3.638 4.365 -0.727 RESID 38 (V): C 177.289 177.289 174.293 2.996 RESID 38 (V): CA 62.437 62.437 60.364 2.073 RESID 38 (V): CB 31.390 31.390 33.551 -2.161 RESID 38 (V): H 7.533 7.533 7.236 0.297 RESID 39 (L): N 127.828 127.828 124.165 3.663 RESID 39 (L): HA 3.994 3.994 4.895 -0.901 RESID 39 (L): CA 54.437 54.437 50.994 3.443 RESID 39 (L): CB 40.557 40.557 40.287 0.270 RESID 39 (L): H 8.634 8.634 8.290 0.344 RESID 40 (P): HA 3.839 3.839 4.562 -0.723 RESID 40 (P): C 174.857 174.857 177.361 -2.504 RESID 40 (P): CA 66.989 66.989 64.680 2.309 RESID 40 (P): CB 32.322 32.322 31.920 0.402 RESID 41 (E): N 114.752 114.752 115.716 -0.964 RESID 41 (E): HA 4.071 4.071 4.084 -0.013 RESID 41 (E): C 176.350 176.350 177.433 -1.083 RESID 41 (E): CA 58.938 58.938 58.013 0.925 RESID 41 (E): CB 28.824 28.824 29.068 -0.244 RESID 41 (E): H 9.746 9.746 8.749 0.997 RESID 42 (R): N 118.145 118.145 116.768 1.377 RESID 42 (R): HA 4.315 4.315 4.435 -0.120 RESID 42 (R): C 177.731 177.731 176.395 1.336 RESID 42 (R): CA 55.448 55.448 56.701 -1.253 RESID 42 (R): CB 31.105 31.105 31.960 -0.855 RESID 42 (R): H 7.938 7.938 7.520 0.418 RESID 43 (Q): N 118.250 118.250 116.086 2.164 RESID 43 (Q): HA 4.251 4.251 4.406 -0.155 RESID 43 (Q): C 176.186 176.186 173.865 2.321 RESID 43 (Q): CA 56.537 56.537 54.636 1.901 RESID 43 (Q): CB 30.992 30.992 31.756 -0.764 RESID 43 (Q): H 7.034 7.034 7.565 -0.531 RESID 44 (K): N 122.693 122.693 118.790 3.903 RESID 44 (K): HA 4.464 4.464 4.694 -0.230 RESID 44 (K): C 178.040 178.040 174.480 3.560 RESID 44 (K): CA 55.552 55.552 54.429 1.123 RESID 44 (K): CB 34.325 34.325 34.720 -0.395 RESID 44 (K): H 8.806 8.806 8.087 0.719 RESID 45 (L): N 124.806 124.806 122.680 2.126 RESID 45 (L): HA 4.943 4.943 4.738 0.205 RESID 45 (L): C 176.506 176.506 178.003 -1.497 RESID 45 (L): CA 53.542 53.542 53.677 -0.135 RESID 45 (L): CB 41.821 41.821 42.162 -0.341 RESID 45 (L): H 8.704 8.704 8.743 -0.039 RESID 46 (L): N 124.709 124.709 125.554 -0.845 RESID 46 (L): HA 4.358 4.358 4.062 0.296 RESID 46 (L): C 175.289 175.289 176.575 -1.286 RESID 46 (L): CA 55.759 55.759 56.523 -0.764 RESID 46 (L): CB 42.526 42.526 41.959 0.567 RESID 46 (L): H 8.751 8.751 8.634 0.117 RESID 47 (G): N 109.276 109.276 113.817 -4.541 RESID 47 (G): C 179.057 179.057 172.493 6.564 RESID 47 (G): CA 45.560 45.560 45.300 0.260 RESID 47 (G): H 8.300 8.300 8.103 0.197 RESID 48 (L): N 119.707 119.707 120.687 -0.980 RESID 48 (L): HA 4.590 4.590 4.818 -0.228 RESID 48 (L): C 177.598 177.598 175.170 2.428 RESID 48 (L): CA 53.945 53.945 53.281 0.664 RESID 48 (L): CB 41.414 41.414 46.192 -4.778 RESID 48 (L): H 7.581 7.581 8.172 -0.591 RESID 49 (K): N 124.527 124.527 120.280 4.247 RESID 49 (K): HA 4.852 4.852 4.850 0.002 RESID 49 (K): C 178.059 178.059 175.480 2.579 RESID 49 (K): CA 55.663 55.663 54.800 0.862 RESID 49 (K): CB 37.581 37.581 33.484 4.097 RESID 49 (K): H 8.606 8.606 8.156 0.450 RESID 50 (V): N 119.184 119.184 123.772 -4.588 RESID 50 (V): HA 4.113 4.113 4.419 -0.306 RESID 50 (V): CA 61.865 61.865 60.867 0.998 RESID 50 (V): CB 34.734 34.734 33.523 1.210 RESID 50 (V): H 8.799 8.799 8.400 0.399 RESID 51 (K): N 127.069 127.069 126.859 0.210 RESID 51 (K): HA 3.824 3.824 3.988 -0.164 RESID 51 (K): C 176.418 176.418 176.379 0.039 RESID 51 (K): CA 57.407 57.407 56.989 0.419 RESID 51 (K): CB 30.655 30.655 29.774 0.881 RESID 51 (K): H 9.451 9.451 9.262 0.189 RESID 52 (G): N 102.671 102.671 103.055 -0.384 RESID 52 (G): C 179.392 179.392 174.201 5.191 RESID 52 (G): CA 45.810 45.810 45.050 0.760 RESID 52 (G): H 8.512 8.512 8.474 0.038 RESID 53 (K): N 121.307 121.307 121.392 -0.085 RESID 53 (K): HA 4.829 4.829 4.749 0.080 RESID 53 (K): CA 53.616 53.616 53.084 0.532 RESID 53 (K): CB 33.940 33.940 33.294 0.645 RESID 53 (K): H 7.781 7.781 7.905 -0.124 RESID 54 (P): HA 4.376 4.376 4.380 -0.004 RESID 54 (P): C 175.954 175.954 176.014 -0.060 RESID 54 (P): CA 63.817 63.817 62.770 1.046 RESID 54 (P): CB 32.151 32.151 29.882 2.269 RESID 55 (A): N 125.654 125.654 123.115 2.539 RESID 55 (A): HA 4.138 4.138 3.909 0.229 RESID 55 (A): C 175.977 175.977 176.838 -0.861 RESID 55 (A): CA 52.664 52.664 52.633 0.031 RESID 55 (A): CB 20.044 20.044 18.370 1.674 RESID 55 (A): H 8.114 8.114 8.174 -0.060 RESID 56 (E): N 122.313 122.313 121.509 0.804 RESID 56 (E): HA 4.215 4.215 4.116 0.099 RESID 56 (E): C 176.924 176.924 177.888 -0.964 RESID 56 (E): CA 56.089 56.089 55.718 0.371 RESID 56 (E): CB 31.086 31.086 30.462 0.624 RESID 56 (E): H 8.179 8.179 8.338 -0.159 RESID 57 (N): N 115.140 115.140 120.992 -5.852 RESID 57 (N): HA 4.229 4.229 4.384 -0.155 RESID 57 (N): C 177.457 177.457 176.394 1.063 RESID 57 (N): CA 55.199 55.199 56.701 -1.502 RESID 57 (N): CB 39.227 39.227 38.489 0.738 RESID 57 (N): H 8.504 8.504 8.830 -0.326 RESID 58 (D): N 112.832 112.832 116.762 -3.930 RESID 58 (D): HA 4.488 4.488 4.513 -0.025 RESID 58 (D): C 177.255 177.255 175.955 1.300 RESID 58 (D): CA 53.608 53.608 55.100 -1.492 RESID 58 (D): CB 40.304 40.304 40.857 -0.553 RESID 58 (D): H 8.198 8.198 8.337 -0.139 RESID 59 (V): N 122.073 122.073 121.000 1.073 RESID 59 (V): HA 3.593 3.593 4.034 -0.441 RESID 59 (V): C 177.321 177.321 175.056 2.265 RESID 59 (V): CA 63.840 63.840 61.708 2.132 RESID 59 (V): CB 32.322 32.322 33.165 -0.843 RESID 59 (V): H 7.353 7.353 7.762 -0.409 RESID 60 (K): N 125.064 125.064 126.313 -1.249 RESID 60 (K): HA 4.447 4.447 4.180 0.267 RESID 60 (K): C 174.649 174.649 177.288 -2.639 RESID 60 (K): CA 56.185 56.185 56.689 -0.504 RESID 60 (K): CB 33.105 33.105 32.936 0.169 RESID 60 (K): H 8.339 8.339 8.261 0.078 RESID 61 (L): N 121.612 121.612 121.431 0.181 RESID 61 (L): HA 3.776 3.776 4.231 -0.455 RESID 61 (L): C 171.906 171.906 179.016 -7.110 RESID 61 (L): CA 57.987 57.987 57.040 0.947 RESID 61 (L): CB 40.832 40.832 40.965 -0.133 RESID 61 (L): H 9.423 9.423 8.575 0.848 RESID 62 (G): N 104.008 104.008 105.069 -1.061 RESID 62 (G): C 177.869 177.869 175.043 2.826 RESID 62 (G): CA 46.772 46.772 46.816 -0.044 RESID 62 (G): H 9.107 9.107 7.599 1.508 RESID 63 (A): N 122.025 122.025 123.276 -1.251 RESID 63 (A): HA 4.273 4.273 4.215 0.058 RESID 63 (A): C 174.499 174.499 178.312 -3.813 RESID 63 (A): CA 53.421 53.421 54.296 -0.875 RESID 63 (A): CB 18.816 18.816 18.801 0.015 RESID 63 (A): H 7.755 7.755 8.025 -0.270 RESID 64 (L): N 115.454 115.454 113.952 1.502 RESID 64 (L): HA 4.068 4.068 4.532 -0.464 RESID 64 (L): C 177.197 177.197 177.670 -0.473 RESID 64 (L): CA 55.567 55.567 55.300 0.267 RESID 64 (L): CB 42.136 42.136 42.352 -0.215 RESID 64 (L): H 7.214 7.214 7.505 -0.291 RESID 65 (K): N 114.830 114.830 118.500 -3.670 RESID 65 (K): HA 3.838 3.838 4.061 -0.223 RESID 65 (K): C 177.061 177.061 176.852 0.209 RESID 65 (K): CA 56.737 56.737 58.526 -1.789 RESID 65 (K): CB 29.307 29.307 33.043 -3.736 RESID 65 (K): H 7.642 7.642 8.024 -0.382 RESID 66 (L): N 119.305 119.305 111.597 7.708 RESID 66 (L): HA 4.163 4.163 4.557 -0.394 RESID 66 (L): C 175.393 175.393 175.745 -0.352 RESID 66 (L): CA 54.847 54.847 54.452 0.396 RESID 66 (L): CB 42.712 42.712 42.796 -0.084 RESID 66 (L): H 8.516 8.516 7.482 1.034 RESID 67 (K): N 121.480 121.480 120.314 1.166 RESID 67 (K): HA 4.497 4.497 4.537 -0.040 RESID 67 (K): CA 54.152 54.152 56.194 -2.042 RESID 67 (K): CB 31.999 31.999 31.821 0.178 RESID 67 (K): H 7.955 7.955 8.371 -0.416 RESID 68 (P): HA 4.169 4.169 4.286 -0.117 RESID 68 (P): C 176.609 176.609 177.849 -1.240 RESID 68 (P): CA 64.389 64.389 65.471 -1.082 RESID 68 (P): CB 32.214 32.214 31.965 0.249 RESID 69 (N): N 115.414 115.414 115.745 -0.331 RESID 69 (N): HA 3.962 3.962 4.418 -0.456 RESID 69 (N): C 178.824 178.824 175.248 3.576 RESID 69 (N): CA 55.021 55.021 54.895 0.126 RESID 69 (N): CB 37.047 37.047 37.607 -0.560 RESID 69 (N): H 8.966 8.966 8.519 0.447 RESID 70 (T): N 115.426 115.426 115.391 0.035 RESID 70 (T): HA 3.949 3.949 4.336 -0.387 RESID 70 (T): C 180.592 180.592 174.171 6.421 RESID 70 (T): CA 65.247 65.247 62.875 2.372 RESID 70 (T): CB 70.132 70.132 69.832 0.300 RESID 70 (T): H 7.712 7.712 7.531 0.181 RESID 71 (K): N 124.603 124.603 123.529 1.074 RESID 71 (K): HA 5.179 5.179 4.853 0.326 RESID 71 (K): C 177.157 177.157 175.613 1.544 RESID 71 (K): CA 55.340 55.340 54.986 0.354 RESID 71 (K): CB 33.729 33.729 34.108 -0.379 RESID 71 (K): H 8.284 8.284 8.226 0.058 RESID 72 (I): N 123.505 123.505 119.519 3.986 RESID 72 (I): HA 4.511 4.511 4.530 -0.019 RESID 72 (I): C 178.360 178.360 174.835 3.525 RESID 72 (I): CA 59.636 59.636 59.428 0.208 RESID 72 (I): CB 40.827 40.827 40.908 -0.081 RESID 72 (I): H 9.142 9.142 8.888 0.254 RESID 73 (M): N 123.090 123.090 121.308 1.782 RESID 73 (M): HA 5.122 5.122 4.962 0.160 RESID 73 (M): C 179.095 179.095 175.481 3.614 RESID 73 (M): CA 54.949 54.949 55.087 -0.138 RESID 73 (M): CB 35.143 35.143 35.443 -0.300 RESID 73 (M): H 8.556 8.556 8.804 -0.248 RESID 74 (M): N 124.481 124.481 122.303 2.178 RESID 74 (M): HA 5.288 5.288 4.667 0.621 RESID 74 (M): C 178.476 178.476 175.170 3.306 RESID 74 (M): CA 54.862 54.862 55.188 -0.326 RESID 74 (M): CB 36.294 36.294 33.995 2.300 RESID 74 (M): H 8.924 8.924 8.960 -0.036 RESID 75 (M): N 123.963 123.963 124.876 -0.913 RESID 75 (M): HA 5.093 5.093 4.801 0.292 RESID 75 (M): C 177.842 177.842 174.814 3.028 RESID 75 (M): CA 54.265 54.265 54.421 -0.156 RESID 75 (M): CB 35.566 35.566 33.096 2.470 RESID 75 (M): H 9.112 9.112 8.042 1.070 RESID 76 (G): N 109.773 109.773 110.809 -1.036 RESID 76 (G): C 180.165 180.165 172.549 7.616 RESID 76 (G): CA 45.901 45.901 44.971 0.930 RESID 76 (G): H 8.711 8.711 8.460 0.251 RESID 77 (T): N 113.345 113.345 114.397 -1.052 RESID 77 (T): HA 4.787 4.787 4.850 -0.063 RESID 77 (T): C 178.955 178.955 173.443 5.512 RESID 77 (T): CA 60.728 60.728 59.992 0.736 RESID 77 (T): CB 71.481 71.481 70.716 0.766 RESID 77 (T): H 8.280 8.280 8.100 0.180 RESID 78 (R): N 122.844 122.844 123.750 -0.906 RESID 78 (R): HA 4.148 4.148 4.545 -0.397 RESID 78 (R): C 177.011 177.011 175.792 1.219 RESID 78 (R): CA 56.881 56.881 54.867 2.014 RESID 78 (R): CB 31.607 31.607 31.769 -0.162 RESID 78 (R): H 8.852 8.852 8.579 0.273 RESID 79 (E): N 122.181 122.181 122.697 -0.516 RESID 79 (E): HA 4.206 4.206 4.399 -0.193 RESID 79 (E): C 176.784 176.784 176.357 0.427 RESID 79 (E): CA 57.007 57.007 55.829 1.178 RESID 79 (E): CB 30.764 30.764 30.576 0.188 RESID 79 (E): H 8.300 8.300 8.517 -0.217 RESID 80 (E): N 126.965 126.965 120.513 6.452 RESID 80 (E): HA 4.049 4.049 4.178 -0.129 RESID 80 (E): CA 58.328 58.328 57.084 1.244 RESID 80 (E): CB 31.287 31.287 30.019 1.268 RESID 80 (E): H 8.015 8.015 8.439 -0.424 N HA C CA CB H RESID 3 (L): -1.956 0.075 ----- 0.133 0.666 -0.067 RESID 4 (P): ----- -0.101 4.066 0.976 -0.708 ----- RESID 5 (I): 3.881 -0.369 3.673 0.989 1.610 0.505 RESID 6 (I): -1.895 0.357 3.706 -1.115 0.295 0.188 RESID 7 (V): -1.522 0.146 4.245 -0.055 -1.344 0.168 RESID 8 (K): -0.247 -0.200 3.988 0.495 -0.485 0.228 RESID 9 (W): -2.181 0.086 0.600 0.985 -1.625 0.278 RESID 10 (G): 1.632 ----- ----- 1.898 ----- 0.232 RESID 11 (G): 4.538 ----- 4.732 0.648 ----- 0.422 RESID 12 (Q): -0.447 0.110 4.765 -0.037 1.841 -0.136 RESID 13 (E): 0.330 -0.357 2.415 0.884 -0.292 0.132 RESID 14 (Y): -1.386 -0.192 3.100 0.446 -0.678 0.559 RESID 15 (S): -0.627 -0.584 5.332 0.935 -1.471 0.169 RESID 16 (V): 6.975 -0.186 ----- 1.982 -1.703 0.361 RESID 17 (T): 1.772 -0.001 3.784 0.118 1.348 0.409 RESID 18 (T): -6.205 -0.073 4.923 -0.547 0.179 -1.232 RESID 19 (L): 5.343 -0.125 2.479 1.561 -2.360 1.182 RESID 20 (S): 4.792 -0.233 1.652 0.641 1.110 1.670 RESID 21 (E): -6.971 -0.172 0.076 -0.702 1.650 -0.507 RESID 22 (D): 0.927 0.165 0.091 0.381 2.491 0.173 RESID 23 (D): -0.937 0.256 2.728 -0.705 -0.280 -0.778 RESID 24 (T): 2.202 0.765 1.922 -0.400 3.239 2.239 RESID 25 (V): -2.994 -0.286 -2.071 0.127 0.090 -0.808 RESID 26 (L): 0.825 -0.111 -3.419 0.349 0.315 0.496 RESID 27 (D): -1.641 -0.164 ----- 1.614 -0.077 -0.540 RESID 28 (L): 0.301 -0.046 -3.078 0.682 -1.081 -0.084 RESID 29 (K): -0.227 0.624 -6.465 -0.102 2.433 -0.254 RESID 30 (Q): 0.955 -0.095 -4.181 1.131 -0.240 1.208 RESID 31 (F): 0.904 0.005 -3.582 0.775 -0.044 0.258 RESID 32 (L): 0.965 -0.379 -5.932 -0.220 0.374 0.550 RESID 33 (K): 6.308 -0.296 -4.858 1.617 0.502 -0.285 RESID 34 (T): 0.419 -0.284 1.884 1.420 0.196 -0.225 RESID 35 (L): -0.385 -0.313 -2.298 1.325 1.623 -0.554 RESID 36 (T): -3.013 -0.392 2.131 -0.644 1.594 -0.219 RESID 37 (G): -1.293 ----- 5.917 -0.463 ----- -0.636 RESID 38 (V): -0.070 -0.727 2.996 2.073 -2.161 0.297 RESID 39 (L): 3.663 -0.901 ----- 3.443 0.270 0.344 RESID 40 (P): ----- -0.723 -2.504 2.309 0.402 ----- RESID 41 (E): -0.964 -0.013 -1.083 0.925 -0.244 0.997 RESID 42 (R): 1.377 -0.120 1.336 -1.253 -0.855 0.418 RESID 43 (Q): 2.164 -0.155 2.321 1.901 -0.764 -0.531 RESID 44 (K): 3.903 -0.230 3.560 1.123 -0.395 0.719 RESID 45 (L): 2.126 0.205 -1.497 -0.135 -0.341 -0.039 RESID 46 (L): -0.845 0.296 -1.286 -0.764 0.567 0.117 RESID 47 (G): -4.541 ----- 6.564 0.260 ----- 0.197 RESID 48 (L): -0.980 -0.228 2.428 0.664 -4.778 -0.591 RESID 49 (K): 4.247 0.002 2.579 0.862 4.097 0.450 RESID 50 (V): -4.588 -0.306 ----- 0.998 1.210 0.399 RESID 51 (K): 0.210 -0.164 0.039 0.419 0.881 0.189 RESID 52 (G): -0.384 ----- 5.191 0.760 ----- 0.038 RESID 53 (K): -0.085 0.080 ----- 0.532 0.645 -0.124 RESID 54 (P): ----- -0.004 -0.060 1.046 2.269 ----- RESID 55 (A): 2.539 0.229 -0.861 0.031 1.674 -0.060 RESID 56 (E): 0.804 0.099 -0.964 0.371 0.624 -0.159 RESID 57 (N): -5.852 -0.155 1.063 -1.502 0.738 -0.326 RESID 58 (D): -3.930 -0.025 1.300 -1.492 -0.553 -0.139 RESID 59 (V): 1.073 -0.441 2.265 2.132 -0.843 -0.409 RESID 60 (K): -1.249 0.267 -2.639 -0.504 0.169 0.078 RESID 61 (L): 0.181 -0.455 -7.110 0.947 -0.133 0.848 RESID 62 (G): -1.061 ----- 2.826 -0.044 ----- 1.508 RESID 63 (A): -1.251 0.058 -3.813 -0.875 0.015 -0.270 RESID 64 (L): 1.502 -0.464 -0.473 0.267 -0.215 -0.291 RESID 65 (K): -3.670 -0.223 0.209 -1.789 -3.736 -0.382 RESID 66 (L): 7.708 -0.394 -0.352 0.396 -0.084 1.034 RESID 67 (K): 1.166 -0.040 ----- -2.042 0.178 -0.416 RESID 68 (P): ----- -0.117 -1.240 -1.082 0.249 ----- RESID 69 (N): -0.331 -0.456 3.576 0.126 -0.560 0.447 RESID 70 (T): 0.035 -0.387 6.421 2.372 0.300 0.181 RESID 71 (K): 1.074 0.326 1.544 0.354 -0.379 0.058 RESID 72 (I): 3.986 -0.019 3.525 0.208 -0.081 0.254 RESID 73 (M): 1.782 0.160 3.614 -0.138 -0.300 -0.248 RESID 74 (M): 2.178 0.621 3.306 -0.326 2.300 -0.036 RESID 75 (M): -0.913 0.292 3.028 -0.156 2.470 1.070 RESID 76 (G): -1.036 ----- 7.616 0.930 ----- 0.251 RESID 77 (T): -1.052 -0.063 5.512 0.736 0.766 0.180 RESID 78 (R): -0.906 -0.397 1.219 2.014 -0.162 0.273 RESID 79 (E): -0.516 -0.193 0.427 1.178 0.188 -0.217 RESID 80 (E): 6.452 -0.129 ----- 1.244 1.268 -0.424 DATA CS_STAT_INFO N RMS: 2.899 ppm Count: 75 Average Difference: -0.308 +/- 2.902 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 86 Average Difference: 0.058 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 3.458 ppm Count: 70 Average Difference: -1.174 +/- 3.276 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 79 Average Difference: -0.466 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.423 ppm Count: 72 Average Difference: -0.196 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 75 Average Difference: -0.144 +/- 0.583 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 124.925 1.089 RESID 2 (A): HA 4.033 4.033 4.507 -0.474 RESID 2 (A): C 176.202 176.202 176.265 -0.063 RESID 2 (A): CA 53.215 53.215 51.250 1.965 RESID 2 (A): CB 19.376 19.376 19.809 -0.433 RESID 2 (A): H 8.410 8.410 8.351 0.059 RESID 3 (L): N 123.255 123.255 123.508 -0.253 RESID 3 (L): HA 4.646 4.646 4.677 -0.031 RESID 3 (L): CA 51.817 51.817 51.758 0.059 RESID 3 (L): CB 43.557 43.557 42.697 0.860 RESID 3 (L): H 8.271 8.271 8.486 -0.215 RESID 4 (P): HA 4.606 4.606 4.737 -0.131 RESID 4 (P): C 179.796 179.796 175.689 4.107 RESID 4 (P): CA 63.240 63.240 62.221 1.020 RESID 4 (P): CB 32.070 32.070 32.877 -0.807 RESID 5 (I): N 122.161 122.161 118.390 3.771 RESID 5 (I): HA 4.359 4.359 4.701 -0.342 RESID 5 (I): C 179.202 179.202 175.459 3.743 RESID 5 (I): CA 60.833 60.833 59.860 0.973 RESID 5 (I): CB 43.943 43.943 42.299 1.644 RESID 5 (I): H 8.317 8.317 7.818 0.499 RESID 6 (I): N 125.649 125.649 127.843 -2.194 RESID 6 (I): HA 4.921 4.921 4.612 0.309 RESID 6 (I): C 178.393 178.393 174.608 3.785 RESID 6 (I): CA 59.865 59.865 60.952 -1.087 RESID 6 (I): CB 40.264 40.264 39.914 0.350 RESID 6 (I): H 8.408 8.408 8.213 0.195 RESID 7 (V): N 125.741 125.741 126.922 -1.181 RESID 7 (V): HA 4.930 4.930 4.921 0.009 RESID 7 (V): C 178.215 178.215 173.993 4.222 RESID 7 (V): CA 60.363 60.363 59.491 0.872 RESID 7 (V): CB 34.759 34.759 36.225 -1.466 RESID 7 (V): H 9.155 9.155 9.046 0.109 RESID 8 (K): N 128.098 128.098 128.831 -0.733 RESID 8 (K): HA 5.232 5.232 5.395 -0.163 RESID 8 (K): C 178.353 178.353 174.416 3.937 RESID 8 (K): CA 55.275 55.275 54.962 0.313 RESID 8 (K): CB 34.935 34.935 35.352 -0.416 RESID 8 (K): H 9.174 9.174 8.979 0.195 RESID 9 (W): N 125.952 125.952 128.254 -2.302 RESID 9 (W): HA 5.185 5.185 5.128 0.057 RESID 9 (W): C 176.432 176.432 175.690 0.742 RESID 9 (W): CA 57.734 57.734 56.640 1.094 RESID 9 (W): CB 31.561 31.561 33.116 -1.555 RESID 9 (W): H 8.844 8.844 9.209 -0.365 RESID 10 (G): N 117.044 117.044 115.796 1.248 RESID 10 (G): CA 47.101 47.101 45.173 1.928 RESID 10 (G): H 8.683 8.683 8.513 0.170 RESID 11 (G): N 109.364 109.364 105.659 3.705 RESID 11 (G): C 179.353 179.353 174.415 4.938 RESID 11 (G): CA 45.460 45.460 44.724 0.736 RESID 11 (G): H 8.600 8.600 8.180 0.420 RESID 12 (Q): N 119.388 119.388 120.619 -1.231 RESID 12 (Q): HA 4.483 4.483 4.269 0.214 RESID 12 (Q): C 179.098 179.098 174.811 4.287 RESID 12 (Q): CA 54.502 54.502 54.809 -0.307 RESID 12 (Q): CB 32.178 32.178 29.793 2.385 RESID 12 (Q): H 7.865 7.865 7.942 -0.077 RESID 13 (E): N 119.756 119.756 121.815 -2.059 RESID 13 (E): HA 4.880 4.880 5.293 -0.413 RESID 13 (E): C 177.641 177.641 175.323 2.318 RESID 13 (E): CA 55.655 55.655 54.632 1.023 RESID 13 (E): CB 32.306 32.306 32.381 -0.075 RESID 13 (E): H 8.172 8.172 8.230 -0.058 RESID 14 (Y): N 122.812 122.812 124.497 -1.685 RESID 14 (Y): HA 4.601 4.601 4.838 -0.237 RESID 14 (Y): C 177.990 177.990 174.630 3.360 RESID 14 (Y): CA 57.246 57.246 56.729 0.517 RESID 14 (Y): CB 40.544 40.544 41.439 -0.895 RESID 14 (Y): H 9.381 9.381 8.959 0.422 RESID 15 (S): N 118.339 118.339 118.042 0.297 RESID 15 (S): HA 4.747 4.747 5.319 -0.572 RESID 15 (S): C 178.924 178.924 174.036 4.888 RESID 15 (S): CA 58.099 58.099 56.928 1.171 RESID 15 (S): CB 63.394 63.394 65.174 -1.780 RESID 15 (S): H 8.802 8.802 8.734 0.068 RESID 16 (V): N 128.611 128.611 121.273 7.338 RESID 16 (V): HA 4.205 4.205 4.429 -0.224 RESID 16 (V): CA 62.344 62.344 60.731 1.613 RESID 16 (V): CB 32.528 32.528 33.928 -1.400 RESID 16 (V): H 9.005 9.005 8.595 0.410 RESID 17 (T): N 116.170 116.170 114.590 1.580 RESID 17 (T): HA 4.533 4.533 4.485 0.048 RESID 17 (T): C 177.649 177.649 173.849 3.800 RESID 17 (T): CA 62.331 62.331 62.297 0.034 RESID 17 (T): CB 70.040 70.040 68.581 1.459 RESID 17 (T): H 8.746 8.746 8.278 0.468 RESID 18 (T): N 107.517 107.517 114.060 -6.543 RESID 18 (T): HA 4.173 4.173 4.268 -0.095 RESID 18 (T): C 178.498 178.498 173.591 4.907 RESID 18 (T): CA 61.772 61.772 62.445 -0.673 RESID 18 (T): CB 69.121 69.121 69.004 0.117 RESID 18 (T): H 6.812 6.812 7.898 -1.086 RESID 19 (L): N 123.019 123.019 115.901 7.118 RESID 19 (L): HA 4.583 4.583 4.816 -0.233 RESID 19 (L): C 177.299 177.299 174.367 2.932 RESID 19 (L): CA 54.180 54.180 52.804 1.376 RESID 19 (L): CB 42.711 42.711 44.994 -2.283 RESID 19 (L): H 8.388 8.388 7.232 1.156 RESID 20 (S): N 117.870 117.870 113.320 4.550 RESID 20 (S): HA 4.863 4.863 5.158 -0.295 RESID 20 (S): C 177.249 177.249 175.833 1.416 RESID 20 (S): CA 56.832 56.832 56.128 0.704 RESID 20 (S): CB 67.845 67.845 66.408 1.437 RESID 20 (S): H 9.714 9.714 8.333 1.381 RESID 21 (E): N 116.130 116.130 121.512 -5.382 RESID 21 (E): HA 3.740 3.740 3.995 -0.255 RESID 21 (E): C 176.555 176.555 176.783 -0.228 RESID 21 (E): CA 59.134 59.134 59.192 -0.058 RESID 21 (E): CB 30.854 30.854 29.236 1.618 RESID 21 (E): H 8.491 8.491 8.934 -0.443 RESID 22 (D): N 115.741 115.741 117.168 -1.427 RESID 22 (D): HA 4.650 4.650 4.576 0.074 RESID 22 (D): C 176.555 176.555 176.413 0.142 RESID 22 (D): CA 55.156 55.156 55.375 -0.219 RESID 22 (D): CB 42.579 42.579 40.247 2.332 RESID 22 (D): H 7.936 7.936 8.150 -0.214 RESID 23 (D): N 119.945 119.945 119.496 0.449 RESID 23 (D): HA 4.841 4.841 4.542 0.299 RESID 23 (D): C 178.264 178.264 175.841 2.423 RESID 23 (D): CA 55.223 55.223 56.505 -1.282 RESID 23 (D): CB 42.782 42.782 42.336 0.446 RESID 23 (D): H 7.313 7.313 7.702 -0.389 RESID 24 (T): N 107.918 107.918 105.454 2.464 RESID 24 (T): HA 5.328 5.328 4.514 0.814 RESID 24 (T): C 176.363 176.363 173.809 2.554 RESID 24 (T): CA 60.989 60.989 61.623 -0.634 RESID 24 (T): CB 74.287 74.287 71.080 3.207 RESID 24 (T): H 9.630 9.630 7.461 2.169 RESID 25 (V): N 120.192 120.192 123.332 -3.140 RESID 25 (V): HA 3.334 3.334 3.711 -0.377 RESID 25 (V): C 175.092 175.092 177.071 -1.979 RESID 25 (V): CA 67.626 67.626 66.781 0.845 RESID 25 (V): CB 32.149 32.149 31.828 0.321 RESID 25 (V): H 8.260 8.260 9.045 -0.785 RESID 26 (L): N 119.941 119.941 119.787 0.154 RESID 26 (L): HA 3.872 3.872 4.024 -0.152 RESID 26 (L): C 174.996 174.996 178.575 -3.579 RESID 26 (L): CA 58.592 58.592 58.437 0.155 RESID 26 (L): CB 41.716 41.716 41.408 0.308 RESID 26 (L): H 8.523 8.523 8.158 0.365 RESID 27 (D): N 118.322 118.322 119.985 -1.663 RESID 27 (D): HA 4.273 4.273 4.441 -0.168 RESID 27 (D): CA 58.663 58.663 56.942 1.721 RESID 27 (D): CB 40.931 40.931 40.983 -0.052 RESID 27 (D): H 7.581 7.581 8.121 -0.540 RESID 28 (L): N 122.021 122.021 121.667 0.354 RESID 28 (L): HA 4.083 4.083 4.145 -0.062 RESID 28 (L): C 175.514 175.514 178.643 -3.129 RESID 28 (L): CA 58.772 58.772 57.974 0.798 RESID 28 (L): CB 41.225 41.225 42.245 -1.020 RESID 28 (L): H 7.837 7.837 8.025 -0.188 RESID 29 (K): N 119.086 119.086 119.282 -0.196 RESID 29 (K): HA 4.520 4.520 3.899 0.621 RESID 29 (K): C 172.261 172.261 178.712 -6.451 RESID 29 (K): CA 59.787 59.787 59.888 -0.101 RESID 29 (K): CB 34.297 34.297 31.876 2.421 RESID 29 (K): H 8.467 8.467 8.717 -0.250 RESID 30 (Q): N 119.268 119.268 118.351 0.917 RESID 30 (Q): HA 3.932 3.932 4.020 -0.088 RESID 30 (Q): C 174.240 174.240 178.416 -4.176 RESID 30 (Q): CA 59.663 59.663 58.539 1.124 RESID 30 (Q): CB 27.806 27.806 28.026 -0.220 RESID 30 (Q): H 9.049 9.049 7.846 1.203 RESID 31 (F): N 121.690 121.690 120.763 0.927 RESID 31 (F): HA 4.218 4.218 4.203 0.015 RESID 31 (F): C 173.970 173.970 177.560 -3.590 RESID 31 (F): CA 61.967 61.967 61.222 0.744 RESID 31 (F): CB 39.374 39.374 39.394 -0.020 RESID 31 (F): H 8.039 8.039 7.777 0.262 RESID 32 (L): N 118.232 118.232 117.236 0.996 RESID 32 (L): HA 3.637 3.637 4.030 -0.393 RESID 32 (L): C 172.367 172.367 178.272 -5.905 RESID 32 (L): CA 57.708 57.708 57.857 -0.149 RESID 32 (L): CB 41.270 41.270 40.886 0.384 RESID 32 (L): H 8.776 8.776 8.128 0.648 RESID 33 (K): N 125.920 125.920 120.080 5.840 RESID 33 (K): HA 3.802 3.802 4.082 -0.280 RESID 33 (K): C 173.820 173.820 178.646 -4.826 RESID 33 (K): CA 60.116 60.116 58.631 1.485 RESID 33 (K): CB 31.701 31.701 31.172 0.530 RESID 33 (K): H 8.237 8.237 8.567 -0.330 RESID 34 (T): N 114.544 114.544 113.630 0.914 RESID 34 (T): HA 3.773 3.773 4.062 -0.289 RESID 34 (T): C 177.649 177.649 175.630 2.019 RESID 34 (T): CA 65.749 65.749 64.795 0.954 RESID 34 (T): CB 68.620 68.620 68.623 -0.002 RESID 34 (T): H 7.281 7.281 7.455 -0.174 RESID 35 (L): N 117.590 117.590 118.692 -1.102 RESID 35 (L): HA 4.018 4.018 4.212 -0.194 RESID 35 (L): C 175.105 175.105 177.600 -2.495 RESID 35 (L): CA 57.015 57.015 55.913 1.102 RESID 35 (L): CB 44.003 44.003 42.452 1.551 RESID 35 (L): H 6.752 6.752 7.460 -0.708 RESID 36 (T): N 104.865 104.865 108.025 -3.160 RESID 36 (T): HA 3.967 3.967 4.503 -0.536 RESID 36 (T): C 178.094 178.094 176.006 2.088 RESID 36 (T): CA 62.756 62.756 62.696 0.060 RESID 36 (T): CB 72.343 72.343 70.517 1.826 RESID 36 (T): H 7.675 7.675 7.925 -0.250 RESID 37 (G): N 109.795 109.795 110.358 -0.563 RESID 37 (G): C 179.368 179.368 173.444 5.924 RESID 37 (G): CA 45.559 45.559 45.669 -0.110 RESID 37 (G): H 7.971 7.971 8.504 -0.533 RESID 38 (V): N 122.557 122.557 121.949 0.608 RESID 38 (V): HA 3.638 3.638 4.334 -0.696 RESID 38 (V): C 177.289 177.289 173.992 3.297 RESID 38 (V): CA 62.437 62.437 60.368 2.069 RESID 38 (V): CB 31.390 31.390 32.978 -1.588 RESID 38 (V): H 7.533 7.533 7.257 0.276 RESID 39 (L): N 127.828 127.828 123.435 4.393 RESID 39 (L): HA 3.994 3.994 4.884 -0.890 RESID 39 (L): CA 54.437 54.437 51.005 3.432 RESID 39 (L): CB 40.557 40.557 40.131 0.426 RESID 39 (L): H 8.634 8.634 8.350 0.284 RESID 40 (P): HA 3.839 3.839 4.564 -0.725 RESID 40 (P): C 174.857 174.857 177.350 -2.493 RESID 40 (P): CA 66.989 66.989 64.668 2.321 RESID 40 (P): CB 32.322 32.322 31.928 0.394 RESID 41 (E): N 114.752 114.752 115.630 -0.878 RESID 41 (E): HA 4.071 4.071 4.089 -0.018 RESID 41 (E): C 176.350 176.350 177.408 -1.058 RESID 41 (E): CA 58.938 58.938 57.987 0.951 RESID 41 (E): CB 28.824 28.824 29.077 -0.253 RESID 41 (E): H 9.746 9.746 8.736 1.010 RESID 42 (R): N 118.145 118.145 116.872 1.273 RESID 42 (R): HA 4.315 4.315 4.429 -0.114 RESID 42 (R): C 177.731 177.731 176.457 1.274 RESID 42 (R): CA 55.448 55.448 56.759 -1.311 RESID 42 (R): CB 31.105 31.105 31.964 -0.859 RESID 42 (R): H 7.938 7.938 7.527 0.411 RESID 43 (Q): N 118.250 118.250 116.091 2.159 RESID 43 (Q): HA 4.251 4.251 4.638 -0.387 RESID 43 (Q): C 176.186 176.186 173.924 2.262 RESID 43 (Q): CA 56.537 56.537 54.202 2.335 RESID 43 (Q): CB 30.992 30.992 32.168 -1.176 RESID 43 (Q): H 7.034 7.034 7.584 -0.550 RESID 44 (K): N 122.693 122.693 118.742 3.951 RESID 44 (K): HA 4.464 4.464 4.687 -0.223 RESID 44 (K): C 178.040 178.040 174.422 3.618 RESID 44 (K): CA 55.552 55.552 54.767 0.785 RESID 44 (K): CB 34.325 34.325 34.877 -0.552 RESID 44 (K): H 8.806 8.806 8.114 0.692 RESID 45 (L): N 124.806 124.806 122.718 2.088 RESID 45 (L): HA 4.943 4.943 4.720 0.223 RESID 45 (L): C 176.506 176.506 177.983 -1.477 RESID 45 (L): CA 53.542 53.542 53.712 -0.170 RESID 45 (L): CB 41.821 41.821 42.161 -0.340 RESID 45 (L): H 8.704 8.704 8.735 -0.031 RESID 46 (L): N 124.709 124.709 125.577 -0.868 RESID 46 (L): HA 4.358 4.358 4.075 0.283 RESID 46 (L): C 175.289 175.289 176.592 -1.303 RESID 46 (L): CA 55.759 55.759 56.482 -0.723 RESID 46 (L): CB 42.526 42.526 41.715 0.811 RESID 46 (L): H 8.751 8.751 8.651 0.100 RESID 47 (G): N 109.276 109.276 114.120 -4.844 RESID 47 (G): C 179.057 179.057 172.515 6.542 RESID 47 (G): CA 45.560 45.560 45.424 0.136 RESID 47 (G): H 8.300 8.300 8.133 0.167 RESID 48 (L): N 119.707 119.707 120.222 -0.515 RESID 48 (L): HA 4.590 4.590 4.755 -0.165 RESID 48 (L): C 177.598 177.598 175.002 2.596 RESID 48 (L): CA 53.945 53.945 53.447 0.498 RESID 48 (L): CB 41.414 41.414 46.323 -4.909 RESID 48 (L): H 7.581 7.581 8.093 -0.512 RESID 49 (K): N 124.527 124.527 121.408 3.119 RESID 49 (K): HA 4.852 4.852 4.742 0.110 RESID 49 (K): C 178.059 178.059 175.461 2.598 RESID 49 (K): CA 55.663 55.663 54.839 0.824 RESID 49 (K): CB 37.581 37.581 33.576 4.005 RESID 49 (K): H 8.606 8.606 8.198 0.408 RESID 50 (V): N 119.184 119.184 123.334 -4.150 RESID 50 (V): HA 4.113 4.113 4.455 -0.342 RESID 50 (V): CA 61.865 61.865 60.637 1.228 RESID 50 (V): CB 34.734 34.734 33.743 0.991 RESID 50 (V): H 8.799 8.799 8.489 0.310 RESID 51 (K): N 127.069 127.069 127.017 0.052 RESID 51 (K): HA 3.824 3.824 3.997 -0.173 RESID 51 (K): C 176.418 176.418 176.372 0.046 RESID 51 (K): CA 57.407 57.407 57.030 0.377 RESID 51 (K): CB 30.655 30.655 29.909 0.746 RESID 51 (K): H 9.451 9.451 9.269 0.182 RESID 52 (G): N 102.671 102.671 103.349 -0.678 RESID 52 (G): C 179.392 179.392 174.553 4.839 RESID 52 (G): CA 45.810 45.810 45.097 0.713 RESID 52 (G): H 8.512 8.512 8.487 0.025 RESID 53 (K): N 121.307 121.307 121.600 -0.293 RESID 53 (K): HA 4.829 4.829 4.753 0.076 RESID 53 (K): CA 53.616 53.616 53.091 0.525 RESID 53 (K): CB 33.940 33.940 32.933 1.007 RESID 53 (K): H 7.781 7.781 7.824 -0.043 RESID 54 (P): HA 4.376 4.376 4.381 -0.005 RESID 54 (P): C 175.954 175.954 176.039 -0.085 RESID 54 (P): CA 63.817 63.817 62.731 1.086 RESID 54 (P): CB 32.151 32.151 29.872 2.279 RESID 55 (A): N 125.654 125.654 122.867 2.787 RESID 55 (A): HA 4.138 4.138 3.903 0.235 RESID 55 (A): C 175.977 175.977 176.927 -0.950 RESID 55 (A): CA 52.664 52.664 52.620 0.045 RESID 55 (A): CB 20.044 20.044 18.216 1.828 RESID 55 (A): H 8.114 8.114 8.161 -0.047 RESID 56 (E): N 122.313 122.313 120.922 1.391 RESID 56 (E): HA 4.215 4.215 4.075 0.140 RESID 56 (E): C 176.924 176.924 177.940 -1.016 RESID 56 (E): CA 56.089 56.089 56.182 -0.093 RESID 56 (E): CB 31.086 31.086 30.386 0.701 RESID 56 (E): H 8.179 8.179 8.338 -0.159 RESID 57 (N): N 115.140 115.140 120.415 -5.275 RESID 57 (N): HA 4.229 4.229 4.386 -0.157 RESID 57 (N): C 177.457 177.457 176.618 0.839 RESID 57 (N): CA 55.199 55.199 56.547 -1.348 RESID 57 (N): CB 39.227 39.227 38.529 0.698 RESID 57 (N): H 8.504 8.504 8.797 -0.293 RESID 58 (D): N 112.832 112.832 116.640 -3.808 RESID 58 (D): HA 4.488 4.488 4.573 -0.085 RESID 58 (D): C 177.255 177.255 176.140 1.115 RESID 58 (D): CA 53.608 53.608 54.221 -0.612 RESID 58 (D): CB 40.304 40.304 41.006 -0.702 RESID 58 (D): H 8.198 8.198 8.436 -0.238 RESID 59 (V): N 122.073 122.073 120.839 1.234 RESID 59 (V): HA 3.593 3.593 3.927 -0.334 RESID 59 (V): C 177.321 177.321 175.712 1.609 RESID 59 (V): CA 63.840 63.840 63.238 0.602 RESID 59 (V): CB 32.322 32.322 32.597 -0.275 RESID 59 (V): H 7.353 7.353 7.665 -0.312 RESID 60 (K): N 125.064 125.064 125.965 -0.901 RESID 60 (K): HA 4.447 4.447 4.129 0.318 RESID 60 (K): C 174.649 174.649 177.092 -2.443 RESID 60 (K): CA 56.185 56.185 56.787 -0.602 RESID 60 (K): CB 33.105 33.105 32.651 0.454 RESID 60 (K): H 8.339 8.339 8.420 -0.081 RESID 61 (L): N 121.612 121.612 121.334 0.278 RESID 61 (L): HA 3.776 3.776 4.215 -0.439 RESID 61 (L): C 171.906 171.906 179.116 -7.210 RESID 61 (L): CA 57.987 57.987 57.069 0.918 RESID 61 (L): CB 40.832 40.832 40.958 -0.126 RESID 61 (L): H 9.423 9.423 8.467 0.956 RESID 62 (G): N 104.008 104.008 105.005 -0.997 RESID 62 (G): C 177.869 177.869 175.052 2.817 RESID 62 (G): CA 46.772 46.772 46.799 -0.027 RESID 62 (G): H 9.107 9.107 7.651 1.456 RESID 63 (A): N 122.025 122.025 123.412 -1.387 RESID 63 (A): HA 4.273 4.273 4.208 0.065 RESID 63 (A): C 174.499 174.499 178.300 -3.801 RESID 63 (A): CA 53.421 53.421 54.326 -0.905 RESID 63 (A): CB 18.816 18.816 18.793 0.023 RESID 63 (A): H 7.755 7.755 8.013 -0.258 RESID 64 (L): N 115.454 115.454 113.892 1.562 RESID 64 (L): HA 4.068 4.068 4.534 -0.466 RESID 64 (L): C 177.197 177.197 177.711 -0.514 RESID 64 (L): CA 55.567 55.567 55.293 0.274 RESID 64 (L): CB 42.136 42.136 42.354 -0.218 RESID 64 (L): H 7.214 7.214 7.511 -0.297 RESID 65 (K): N 114.830 114.830 118.640 -3.810 RESID 65 (K): HA 3.838 3.838 4.059 -0.221 RESID 65 (K): C 177.061 177.061 176.893 0.168 RESID 65 (K): CA 56.737 56.737 58.562 -1.825 RESID 65 (K): CB 29.307 29.307 33.035 -3.728 RESID 65 (K): H 7.642 7.642 7.998 -0.356 RESID 66 (L): N 119.305 119.305 111.419 7.886 RESID 66 (L): HA 4.163 4.163 4.552 -0.389 RESID 66 (L): C 175.393 175.393 175.734 -0.341 RESID 66 (L): CA 54.847 54.847 54.553 0.294 RESID 66 (L): CB 42.712 42.712 42.575 0.137 RESID 66 (L): H 8.516 8.516 7.501 1.015 RESID 67 (K): N 121.480 121.480 120.518 0.962 RESID 67 (K): HA 4.497 4.497 4.608 -0.111 RESID 67 (K): CA 54.152 54.152 56.134 -1.982 RESID 67 (K): CB 31.999 31.999 31.658 0.341 RESID 67 (K): H 7.955 7.955 8.386 -0.431 RESID 68 (P): HA 4.169 4.169 4.285 -0.116 RESID 68 (P): C 176.609 176.609 177.705 -1.096 RESID 68 (P): CA 64.389 64.389 65.419 -1.030 RESID 68 (P): CB 32.214 32.214 32.065 0.149 RESID 69 (N): N 115.414 115.414 115.833 -0.419 RESID 69 (N): HA 3.962 3.962 4.385 -0.423 RESID 69 (N): C 178.824 178.824 175.569 3.255 RESID 69 (N): CA 55.021 55.021 55.128 -0.107 RESID 69 (N): CB 37.047 37.047 37.545 -0.498 RESID 69 (N): H 8.966 8.966 8.529 0.437 RESID 70 (T): N 115.426 115.426 115.349 0.077 RESID 70 (T): HA 3.949 3.949 4.422 -0.473 RESID 70 (T): C 180.592 180.592 174.137 6.455 RESID 70 (T): CA 65.247 65.247 62.294 2.953 RESID 70 (T): CB 70.132 70.132 69.950 0.182 RESID 70 (T): H 7.712 7.712 7.600 0.112 RESID 71 (K): N 124.603 124.603 123.738 0.865 RESID 71 (K): HA 5.179 5.179 4.834 0.345 RESID 71 (K): C 177.157 177.157 175.615 1.542 RESID 71 (K): CA 55.340 55.340 55.071 0.269 RESID 71 (K): CB 33.729 33.729 34.003 -0.274 RESID 71 (K): H 8.284 8.284 8.267 0.017 RESID 72 (I): N 123.505 123.505 119.647 3.858 RESID 72 (I): HA 4.511 4.511 4.523 -0.012 RESID 72 (I): C 178.360 178.360 174.845 3.515 RESID 72 (I): CA 59.636 59.636 59.475 0.161 RESID 72 (I): CB 40.827 40.827 40.891 -0.064 RESID 72 (I): H 9.142 9.142 8.866 0.276 RESID 73 (M): N 123.090 123.090 121.316 1.774 RESID 73 (M): HA 5.122 5.122 4.942 0.180 RESID 73 (M): C 179.095 179.095 175.387 3.708 RESID 73 (M): CA 54.949 54.949 55.068 -0.119 RESID 73 (M): CB 35.143 35.143 35.487 -0.344 RESID 73 (M): H 8.556 8.556 8.847 -0.291 RESID 74 (M): N 124.481 124.481 122.389 2.092 RESID 74 (M): HA 5.288 5.288 4.705 0.583 RESID 74 (M): C 178.476 178.476 175.278 3.198 RESID 74 (M): CA 54.862 54.862 55.213 -0.351 RESID 74 (M): CB 36.294 36.294 33.996 2.298 RESID 74 (M): H 8.924 8.924 8.960 -0.036 RESID 75 (M): N 123.963 123.963 124.915 -0.952 RESID 75 (M): HA 5.093 5.093 4.830 0.263 RESID 75 (M): C 177.842 177.842 174.945 2.897 RESID 75 (M): CA 54.265 54.265 54.481 -0.216 RESID 75 (M): CB 35.566 35.566 32.861 2.705 RESID 75 (M): H 9.112 9.112 8.086 1.026 RESID 76 (G): N 109.773 109.773 111.106 -1.333 RESID 76 (G): C 180.165 180.165 172.545 7.620 RESID 76 (G): CA 45.901 45.901 45.437 0.464 RESID 76 (G): H 8.711 8.711 8.258 0.453 RESID 77 (T): N 113.345 113.345 113.559 -0.214 RESID 77 (T): HA 4.787 4.787 4.841 -0.054 RESID 77 (T): C 178.955 178.955 173.401 5.554 RESID 77 (T): CA 60.728 60.728 60.385 0.344 RESID 77 (T): CB 71.481 71.481 71.172 0.309 RESID 77 (T): H 8.280 8.280 8.013 0.267 RESID 78 (R): N 122.844 122.844 121.597 1.247 RESID 78 (R): HA 4.148 4.148 4.504 -0.356 RESID 78 (R): C 177.011 177.011 175.504 1.507 RESID 78 (R): CA 56.881 56.881 54.566 2.315 RESID 78 (R): CB 31.607 31.607 31.572 0.035 RESID 78 (R): H 8.852 8.852 8.652 0.200 RESID 79 (E): N 122.181 122.181 121.099 1.082 RESID 79 (E): HA 4.206 4.206 4.561 -0.355 RESID 79 (E): C 176.784 176.784 175.371 1.413 RESID 79 (E): CA 57.007 57.007 55.590 1.417 RESID 79 (E): CB 30.764 30.764 31.731 -0.967 RESID 79 (E): H 8.300 8.300 8.583 -0.283 RESID 80 (E): N 126.965 126.965 119.997 6.968 RESID 80 (E): HA 4.049 4.049 4.591 -0.542 RESID 80 (E): CA 58.328 58.328 55.679 2.649 RESID 80 (E): CB 31.287 31.287 31.506 -0.219 RESID 80 (E): H 8.015 8.015 8.120 -0.105 N HA C CA CB H RESID 3 (L): -0.253 -0.031 ----- 0.059 0.860 -0.215 RESID 4 (P): ----- -0.131 4.107 1.020 -0.807 ----- RESID 5 (I): 3.771 -0.342 3.743 0.973 1.644 0.499 RESID 6 (I): -2.194 0.309 3.785 -1.087 0.350 0.195 RESID 7 (V): -1.181 0.009 4.222 0.872 -1.466 0.109 RESID 8 (K): -0.733 -0.163 3.937 0.313 -0.416 0.195 RESID 9 (W): -2.302 0.057 0.742 1.094 -1.555 -0.365 RESID 10 (G): 1.248 ----- ----- 1.928 ----- 0.170 RESID 11 (G): 3.705 ----- 4.938 0.736 ----- 0.420 RESID 12 (Q): -1.231 0.214 4.287 -0.307 2.385 -0.077 RESID 13 (E): -2.059 -0.413 2.318 1.023 -0.075 -0.058 RESID 14 (Y): -1.685 -0.237 3.360 0.517 -0.895 0.422 RESID 15 (S): 0.297 -0.572 4.888 1.171 -1.780 0.068 RESID 16 (V): 7.338 -0.224 ----- 1.613 -1.400 0.410 RESID 17 (T): 1.580 0.048 3.800 0.034 1.459 0.468 RESID 18 (T): -6.543 -0.095 4.907 -0.673 0.117 -1.086 RESID 19 (L): 7.118 -0.233 2.932 1.376 -2.283 1.156 RESID 20 (S): 4.550 -0.295 1.416 0.704 1.437 1.381 RESID 21 (E): -5.382 -0.255 -0.228 -0.058 1.618 -0.443 RESID 22 (D): -1.427 0.074 0.142 -0.219 2.332 -0.214 RESID 23 (D): 0.449 0.299 2.423 -1.282 0.446 -0.389 RESID 24 (T): 2.464 0.814 2.554 -0.634 3.207 2.169 RESID 25 (V): -3.140 -0.377 -1.979 0.845 0.321 -0.785 RESID 26 (L): 0.154 -0.152 -3.579 0.155 0.308 0.365 RESID 27 (D): -1.663 -0.168 ----- 1.721 -0.052 -0.540 RESID 28 (L): 0.354 -0.062 -3.129 0.798 -1.020 -0.188 RESID 29 (K): -0.196 0.621 -6.451 -0.101 2.421 -0.250 RESID 30 (Q): 0.917 -0.088 -4.176 1.124 -0.220 1.203 RESID 31 (F): 0.927 0.015 -3.590 0.744 -0.020 0.262 RESID 32 (L): 0.996 -0.393 -5.905 -0.149 0.384 0.648 RESID 33 (K): 5.840 -0.280 -4.826 1.485 0.530 -0.330 RESID 34 (T): 0.914 -0.289 2.019 0.954 -0.002 -0.174 RESID 35 (L): -1.102 -0.194 -2.495 1.102 1.551 -0.708 RESID 36 (T): -3.160 -0.536 2.088 0.060 1.826 -0.250 RESID 37 (G): -0.563 ----- 5.924 -0.110 ----- -0.533 RESID 38 (V): 0.608 -0.696 3.297 2.069 -1.588 0.276 RESID 39 (L): 4.393 -0.890 ----- 3.432 0.426 0.284 RESID 40 (P): ----- -0.725 -2.493 2.321 0.394 ----- RESID 41 (E): -0.878 -0.018 -1.058 0.951 -0.253 1.010 RESID 42 (R): 1.273 -0.114 1.274 -1.311 -0.859 0.411 RESID 43 (Q): 2.159 -0.387 2.262 2.335 -1.176 -0.550 RESID 44 (K): 3.951 -0.223 3.618 0.785 -0.552 0.692 RESID 45 (L): 2.088 0.223 -1.477 -0.170 -0.340 -0.031 RESID 46 (L): -0.868 0.283 -1.303 -0.723 0.811 0.100 RESID 47 (G): -4.844 ----- 6.542 0.136 ----- 0.167 RESID 48 (L): -0.515 -0.165 2.596 0.498 -4.909 -0.512 RESID 49 (K): 3.119 0.110 2.598 0.824 4.005 0.408 RESID 50 (V): -4.150 -0.342 ----- 1.228 0.991 0.310 RESID 51 (K): 0.052 -0.173 0.046 0.377 0.746 0.182 RESID 52 (G): -0.678 ----- 4.839 0.713 ----- 0.025 RESID 53 (K): -0.293 0.076 ----- 0.525 1.007 -0.043 RESID 54 (P): ----- -0.005 -0.085 1.086 2.279 ----- RESID 55 (A): 2.787 0.235 -0.950 0.045 1.828 -0.047 RESID 56 (E): 1.391 0.140 -1.016 -0.093 0.701 -0.159 RESID 57 (N): -5.275 -0.157 0.839 -1.348 0.698 -0.293 RESID 58 (D): -3.808 -0.085 1.115 -0.612 -0.702 -0.238 RESID 59 (V): 1.234 -0.334 1.609 0.602 -0.275 -0.312 RESID 60 (K): -0.901 0.318 -2.443 -0.602 0.454 -0.081 RESID 61 (L): 0.278 -0.439 -7.210 0.918 -0.126 0.956 RESID 62 (G): -0.997 ----- 2.817 -0.027 ----- 1.456 RESID 63 (A): -1.387 0.065 -3.801 -0.905 0.023 -0.258 RESID 64 (L): 1.562 -0.466 -0.514 0.274 -0.218 -0.297 RESID 65 (K): -3.810 -0.221 0.168 -1.825 -3.728 -0.356 RESID 66 (L): 7.886 -0.389 -0.341 0.294 0.137 1.015 RESID 67 (K): 0.962 -0.111 ----- -1.982 0.341 -0.431 RESID 68 (P): ----- -0.116 -1.096 -1.030 0.149 ----- RESID 69 (N): -0.419 -0.423 3.255 -0.107 -0.498 0.437 RESID 70 (T): 0.077 -0.473 6.455 2.953 0.182 0.112 RESID 71 (K): 0.865 0.345 1.542 0.269 -0.274 0.017 RESID 72 (I): 3.858 -0.012 3.515 0.161 -0.064 0.276 RESID 73 (M): 1.774 0.180 3.708 -0.119 -0.344 -0.291 RESID 74 (M): 2.092 0.583 3.198 -0.351 2.298 -0.036 RESID 75 (M): -0.952 0.263 2.897 -0.216 2.705 1.026 RESID 76 (G): -1.333 ----- 7.620 0.464 ----- 0.453 RESID 77 (T): -0.214 -0.054 5.554 0.344 0.309 0.267 RESID 78 (R): 1.247 -0.356 1.507 2.315 0.035 0.200 RESID 79 (E): 1.082 -0.355 1.413 1.417 -0.967 -0.283 RESID 80 (E): 6.968 -0.542 ----- 2.649 -0.219 -0.105 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 75 Average Difference: -0.390 +/- 2.902 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 86 Average Difference: 0.073 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 3.450 ppm Count: 70 Average Difference: -1.180 +/- 3.265 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 79 Average Difference: -0.485 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 72 Average Difference: -0.197 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 75 Average Difference: -0.125 +/- 0.558 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 125.765 0.249 RESID 2 (A): HA 4.033 4.033 4.283 -0.250 RESID 2 (A): C 176.202 176.202 176.873 -0.671 RESID 2 (A): CA 53.215 53.215 52.005 1.210 RESID 2 (A): CB 19.376 19.376 19.127 0.249 RESID 2 (A): H 8.410 8.410 8.347 0.063 RESID 3 (L): N 123.255 123.255 125.214 -1.959 RESID 3 (L): HA 4.646 4.646 4.561 0.085 RESID 3 (L): CA 51.817 51.817 51.739 0.078 RESID 3 (L): CB 43.557 43.557 42.801 0.756 RESID 3 (L): H 8.271 8.271 8.342 -0.071 RESID 4 (P): HA 4.606 4.606 4.756 -0.150 RESID 4 (P): C 179.796 179.796 175.592 4.204 RESID 4 (P): CA 63.240 63.240 62.309 0.931 RESID 4 (P): CB 32.070 32.070 32.901 -0.831 RESID 5 (I): N 122.161 122.161 117.704 4.457 RESID 5 (I): HA 4.359 4.359 4.788 -0.429 RESID 5 (I): C 179.202 179.202 175.555 3.647 RESID 5 (I): CA 60.833 60.833 60.222 0.611 RESID 5 (I): CB 43.943 43.943 42.409 1.534 RESID 5 (I): H 8.317 8.317 7.779 0.538 RESID 6 (I): N 125.649 125.649 127.912 -2.263 RESID 6 (I): HA 4.921 4.921 4.517 0.404 RESID 6 (I): C 178.393 178.393 175.016 3.377 RESID 6 (I): CA 59.865 59.865 60.924 -1.059 RESID 6 (I): CB 40.264 40.264 39.420 0.844 RESID 6 (I): H 8.408 8.408 8.140 0.268 RESID 7 (V): N 125.741 125.741 126.487 -0.746 RESID 7 (V): HA 4.930 4.930 4.824 0.106 RESID 7 (V): C 178.215 178.215 174.821 3.394 RESID 7 (V): CA 60.363 60.363 60.609 -0.246 RESID 7 (V): CB 34.759 34.759 34.620 0.139 RESID 7 (V): H 9.155 9.155 9.006 0.149 RESID 8 (K): N 128.098 128.098 126.060 2.038 RESID 8 (K): HA 5.232 5.232 5.325 -0.093 RESID 8 (K): C 178.353 178.353 174.408 3.945 RESID 8 (K): CA 55.275 55.275 55.078 0.197 RESID 8 (K): CB 34.935 34.935 35.353 -0.418 RESID 8 (K): H 9.174 9.174 8.963 0.211 RESID 9 (W): N 125.952 125.952 128.181 -2.229 RESID 9 (W): HA 5.185 5.185 5.120 0.065 RESID 9 (W): C 176.432 176.432 175.795 0.637 RESID 9 (W): CA 57.734 57.734 56.747 0.987 RESID 9 (W): CB 31.561 31.561 33.216 -1.655 RESID 9 (W): H 8.844 8.844 8.535 0.309 RESID 10 (G): N 117.044 117.044 114.272 2.772 RESID 10 (G): CA 47.101 47.101 45.477 1.624 RESID 10 (G): H 8.683 8.683 8.630 0.053 RESID 11 (G): N 109.364 109.364 105.349 4.015 RESID 11 (G): C 179.353 179.353 174.982 4.371 RESID 11 (G): CA 45.460 45.460 45.077 0.383 RESID 11 (G): H 8.600 8.600 8.387 0.213 RESID 12 (Q): N 119.388 119.388 119.884 -0.496 RESID 12 (Q): HA 4.483 4.483 4.316 0.167 RESID 12 (Q): C 179.098 179.098 174.899 4.199 RESID 12 (Q): CA 54.502 54.502 54.411 0.091 RESID 12 (Q): CB 32.178 32.178 29.825 2.353 RESID 12 (Q): H 7.865 7.865 7.955 -0.090 RESID 13 (E): N 119.756 119.756 119.489 0.267 RESID 13 (E): HA 4.880 4.880 5.119 -0.239 RESID 13 (E): C 177.641 177.641 175.377 2.264 RESID 13 (E): CA 55.655 55.655 55.247 0.408 RESID 13 (E): CB 32.306 32.306 32.224 0.082 RESID 13 (E): H 8.172 8.172 8.158 0.014 RESID 14 (Y): N 122.812 122.812 124.638 -1.826 RESID 14 (Y): HA 4.601 4.601 4.876 -0.275 RESID 14 (Y): C 177.990 177.990 174.731 3.259 RESID 14 (Y): CA 57.246 57.246 56.820 0.426 RESID 14 (Y): CB 40.544 40.544 40.886 -0.342 RESID 14 (Y): H 9.381 9.381 9.008 0.373 RESID 15 (S): N 118.339 118.339 117.916 0.423 RESID 15 (S): HA 4.747 4.747 5.428 -0.681 RESID 15 (S): C 178.924 178.924 173.998 4.926 RESID 15 (S): CA 58.099 58.099 56.372 1.727 RESID 15 (S): CB 63.394 63.394 64.526 -1.132 RESID 15 (S): H 8.802 8.802 8.794 0.008 RESID 16 (V): N 128.611 128.611 123.358 5.253 RESID 16 (V): HA 4.205 4.205 4.520 -0.315 RESID 16 (V): CA 62.344 62.344 60.555 1.789 RESID 16 (V): CB 32.528 32.528 34.206 -1.678 RESID 16 (V): H 9.005 9.005 8.473 0.532 RESID 17 (T): N 116.170 116.170 116.062 0.108 RESID 17 (T): HA 4.533 4.533 4.521 0.012 RESID 17 (T): C 177.649 177.649 173.814 3.835 RESID 17 (T): CA 62.331 62.331 62.219 0.112 RESID 17 (T): CB 70.040 70.040 68.786 1.254 RESID 17 (T): H 8.746 8.746 8.342 0.404 RESID 18 (T): N 107.517 107.517 114.595 -7.078 RESID 18 (T): HA 4.173 4.173 4.270 -0.097 RESID 18 (T): C 178.498 178.498 173.428 5.070 RESID 18 (T): CA 61.772 61.772 62.772 -1.000 RESID 18 (T): CB 69.121 69.121 69.159 -0.038 RESID 18 (T): H 6.812 6.812 7.948 -1.136 RESID 19 (L): N 123.019 123.019 117.187 5.832 RESID 19 (L): HA 4.583 4.583 4.713 -0.130 RESID 19 (L): C 177.299 177.299 174.784 2.515 RESID 19 (L): CA 54.180 54.180 52.558 1.622 RESID 19 (L): CB 42.711 42.711 44.733 -2.022 RESID 19 (L): H 8.388 8.388 7.159 1.229 RESID 20 (S): N 117.870 117.870 113.004 4.866 RESID 20 (S): HA 4.863 4.863 5.074 -0.211 RESID 20 (S): C 177.249 177.249 175.611 1.638 RESID 20 (S): CA 56.832 56.832 56.211 0.621 RESID 20 (S): CB 67.845 67.845 66.702 1.143 RESID 20 (S): H 9.714 9.714 8.073 1.641 RESID 21 (E): N 116.130 116.130 123.141 -7.011 RESID 21 (E): HA 3.740 3.740 3.901 -0.161 RESID 21 (E): C 176.555 176.555 176.585 -0.030 RESID 21 (E): CA 59.134 59.134 59.633 -0.499 RESID 21 (E): CB 30.854 30.854 29.225 1.629 RESID 21 (E): H 8.491 8.491 8.944 -0.453 RESID 22 (D): N 115.741 115.741 116.486 -0.745 RESID 22 (D): HA 4.650 4.650 4.509 0.141 RESID 22 (D): C 176.555 176.555 176.424 0.131 RESID 22 (D): CA 55.156 55.156 55.674 -0.518 RESID 22 (D): CB 42.579 42.579 40.712 1.867 RESID 22 (D): H 7.936 7.936 7.921 0.015 RESID 23 (D): N 119.945 119.945 119.617 0.328 RESID 23 (D): HA 4.841 4.841 4.586 0.255 RESID 23 (D): C 178.264 178.264 175.668 2.596 RESID 23 (D): CA 55.223 55.223 56.170 -0.947 RESID 23 (D): CB 42.782 42.782 42.803 -0.021 RESID 23 (D): H 7.313 7.313 8.161 -0.848 RESID 24 (T): N 107.918 107.918 106.571 1.347 RESID 24 (T): HA 5.328 5.328 4.467 0.861 RESID 24 (T): C 176.363 176.363 174.147 2.216 RESID 24 (T): CA 60.989 60.989 61.566 -0.577 RESID 24 (T): CB 74.287 74.287 70.941 3.346 RESID 24 (T): H 9.630 9.630 7.486 2.144 RESID 25 (V): N 120.192 120.192 123.625 -3.433 RESID 25 (V): HA 3.334 3.334 3.610 -0.276 RESID 25 (V): C 175.092 175.092 177.163 -2.071 RESID 25 (V): CA 67.626 67.626 67.374 0.252 RESID 25 (V): CB 32.149 32.149 32.031 0.118 RESID 25 (V): H 8.260 8.260 8.905 -0.645 RESID 26 (L): N 119.941 119.941 118.571 1.370 RESID 26 (L): HA 3.872 3.872 4.014 -0.142 RESID 26 (L): C 174.996 174.996 178.195 -3.199 RESID 26 (L): CA 58.592 58.592 58.104 0.488 RESID 26 (L): CB 41.716 41.716 41.286 0.430 RESID 26 (L): H 8.523 8.523 8.238 0.285 RESID 27 (D): N 118.322 118.322 120.004 -1.682 RESID 27 (D): HA 4.273 4.273 4.441 -0.168 RESID 27 (D): CA 58.663 58.663 57.038 1.625 RESID 27 (D): CB 40.931 40.931 41.066 -0.135 RESID 27 (D): H 7.581 7.581 8.097 -0.516 RESID 28 (L): N 122.021 122.021 121.692 0.329 RESID 28 (L): HA 4.083 4.083 4.162 -0.079 RESID 28 (L): C 175.514 175.514 178.634 -3.120 RESID 28 (L): CA 58.772 58.772 58.000 0.772 RESID 28 (L): CB 41.225 41.225 42.281 -1.056 RESID 28 (L): H 7.837 7.837 8.058 -0.221 RESID 29 (K): N 119.086 119.086 119.238 -0.152 RESID 29 (K): HA 4.520 4.520 3.888 0.632 RESID 29 (K): C 172.261 172.261 178.735 -6.474 RESID 29 (K): CA 59.787 59.787 59.905 -0.118 RESID 29 (K): CB 34.297 34.297 31.837 2.460 RESID 29 (K): H 8.467 8.467 8.712 -0.245 RESID 30 (Q): N 119.268 119.268 118.303 0.965 RESID 30 (Q): HA 3.932 3.932 4.029 -0.097 RESID 30 (Q): C 174.240 174.240 178.412 -4.172 RESID 30 (Q): CA 59.663 59.663 58.507 1.156 RESID 30 (Q): CB 27.806 27.806 28.050 -0.244 RESID 30 (Q): H 9.049 9.049 7.833 1.216 RESID 31 (F): N 121.690 121.690 120.823 0.867 RESID 31 (F): HA 4.218 4.218 4.217 0.001 RESID 31 (F): C 173.970 173.970 177.550 -3.580 RESID 31 (F): CA 61.967 61.967 61.166 0.801 RESID 31 (F): CB 39.374 39.374 39.429 -0.055 RESID 31 (F): H 8.039 8.039 7.797 0.242 RESID 32 (L): N 118.232 118.232 117.260 0.972 RESID 32 (L): HA 3.637 3.637 3.998 -0.361 RESID 32 (L): C 172.367 172.367 178.278 -5.911 RESID 32 (L): CA 57.708 57.708 57.999 -0.291 RESID 32 (L): CB 41.270 41.270 40.922 0.347 RESID 32 (L): H 8.776 8.776 8.290 0.486 RESID 33 (K): N 125.920 125.920 119.888 6.032 RESID 33 (K): HA 3.802 3.802 4.077 -0.275 RESID 33 (K): C 173.820 173.820 178.644 -4.824 RESID 33 (K): CA 60.116 60.116 58.577 1.539 RESID 33 (K): CB 31.701 31.701 31.227 0.474 RESID 33 (K): H 8.237 8.237 8.449 -0.212 RESID 34 (T): N 114.544 114.544 113.738 0.806 RESID 34 (T): HA 3.773 3.773 4.053 -0.280 RESID 34 (T): C 177.649 177.649 175.597 2.052 RESID 34 (T): CA 65.749 65.749 64.802 0.947 RESID 34 (T): CB 68.620 68.620 68.625 -0.005 RESID 34 (T): H 7.281 7.281 7.472 -0.191 RESID 35 (L): N 117.590 117.590 118.063 -0.473 RESID 35 (L): HA 4.018 4.018 4.237 -0.219 RESID 35 (L): C 175.105 175.105 176.912 -1.807 RESID 35 (L): CA 57.015 57.015 55.709 1.306 RESID 35 (L): CB 44.003 44.003 42.698 1.305 RESID 35 (L): H 6.752 6.752 7.294 -0.542 RESID 36 (T): N 104.865 104.865 106.083 -1.218 RESID 36 (T): HA 3.967 3.967 4.314 -0.347 RESID 36 (T): C 178.094 178.094 176.142 1.952 RESID 36 (T): CA 62.756 62.756 62.465 0.291 RESID 36 (T): CB 72.343 72.343 70.794 1.549 RESID 36 (T): H 7.675 7.675 7.633 0.042 RESID 37 (G): N 109.795 109.795 110.310 -0.515 RESID 37 (G): C 179.368 179.368 173.428 5.940 RESID 37 (G): CA 45.559 45.559 45.764 -0.205 RESID 37 (G): H 7.971 7.971 8.460 -0.489 RESID 38 (V): N 122.557 122.557 122.414 0.143 RESID 38 (V): HA 3.638 3.638 4.413 -0.775 RESID 38 (V): C 177.289 177.289 173.967 3.322 RESID 38 (V): CA 62.437 62.437 60.332 2.105 RESID 38 (V): CB 31.390 31.390 33.124 -1.734 RESID 38 (V): H 7.533 7.533 7.230 0.303 RESID 39 (L): N 127.828 127.828 124.184 3.644 RESID 39 (L): HA 3.994 3.994 4.911 -0.917 RESID 39 (L): CA 54.437 54.437 51.038 3.399 RESID 39 (L): CB 40.557 40.557 40.281 0.276 RESID 39 (L): H 8.634 8.634 8.336 0.298 RESID 40 (P): HA 3.839 3.839 4.565 -0.726 RESID 40 (P): C 174.857 174.857 177.350 -2.493 RESID 40 (P): CA 66.989 66.989 64.651 2.338 RESID 40 (P): CB 32.322 32.322 31.925 0.397 RESID 41 (E): N 114.752 114.752 115.480 -0.728 RESID 41 (E): HA 4.071 4.071 4.092 -0.021 RESID 41 (E): C 176.350 176.350 177.446 -1.096 RESID 41 (E): CA 58.938 58.938 57.967 0.971 RESID 41 (E): CB 28.824 28.824 29.094 -0.270 RESID 41 (E): H 9.746 9.746 8.733 1.013 RESID 42 (R): N 118.145 118.145 116.888 1.257 RESID 42 (R): HA 4.315 4.315 4.431 -0.116 RESID 42 (R): C 177.731 177.731 176.446 1.285 RESID 42 (R): CA 55.448 55.448 56.704 -1.256 RESID 42 (R): CB 31.105 31.105 31.941 -0.836 RESID 42 (R): H 7.938 7.938 7.533 0.405 RESID 43 (Q): N 118.250 118.250 115.989 2.261 RESID 43 (Q): HA 4.251 4.251 4.627 -0.376 RESID 43 (Q): C 176.186 176.186 173.923 2.263 RESID 43 (Q): CA 56.537 56.537 54.225 2.312 RESID 43 (Q): CB 30.992 30.992 32.134 -1.142 RESID 43 (Q): H 7.034 7.034 7.589 -0.555 RESID 44 (K): N 122.693 122.693 118.661 4.032 RESID 44 (K): HA 4.464 4.464 4.692 -0.228 RESID 44 (K): C 178.040 178.040 174.466 3.574 RESID 44 (K): CA 55.552 55.552 54.829 0.723 RESID 44 (K): CB 34.325 34.325 35.054 -0.729 RESID 44 (K): H 8.806 8.806 8.055 0.751 RESID 45 (L): N 124.806 124.806 122.927 1.879 RESID 45 (L): HA 4.943 4.943 4.800 0.143 RESID 45 (L): C 176.506 176.506 177.706 -1.200 RESID 45 (L): CA 53.542 53.542 53.389 0.153 RESID 45 (L): CB 41.821 41.821 43.393 -1.572 RESID 45 (L): H 8.704 8.704 8.630 0.074 RESID 46 (L): N 124.709 124.709 124.665 0.044 RESID 46 (L): HA 4.358 4.358 3.955 0.403 RESID 46 (L): C 175.289 175.289 176.902 -1.613 RESID 46 (L): CA 55.759 55.759 57.056 -1.297 RESID 46 (L): CB 42.526 42.526 42.178 0.348 RESID 46 (L): H 8.751 8.751 8.602 0.149 RESID 47 (G): N 109.276 109.276 112.424 -3.148 RESID 47 (G): C 179.057 179.057 172.592 6.465 RESID 47 (G): CA 45.560 45.560 45.431 0.129 RESID 47 (G): H 8.300 8.300 8.325 -0.025 RESID 48 (L): N 119.707 119.707 119.925 -0.218 RESID 48 (L): HA 4.590 4.590 4.619 -0.029 RESID 48 (L): C 177.598 177.598 174.663 2.935 RESID 48 (L): CA 53.945 53.945 54.318 -0.373 RESID 48 (L): CB 41.414 41.414 45.858 -4.444 RESID 48 (L): H 7.581 7.581 8.187 -0.606 RESID 49 (K): N 124.527 124.527 120.238 4.289 RESID 49 (K): HA 4.852 4.852 4.914 -0.062 RESID 49 (K): C 178.059 178.059 175.223 2.836 RESID 49 (K): CA 55.663 55.663 54.729 0.934 RESID 49 (K): CB 37.581 37.581 33.892 3.689 RESID 49 (K): H 8.606 8.606 8.147 0.459 RESID 50 (V): N 119.184 119.184 122.736 -3.552 RESID 50 (V): HA 4.113 4.113 4.456 -0.343 RESID 50 (V): CA 61.865 61.865 60.441 1.424 RESID 50 (V): CB 34.734 34.734 33.853 0.881 RESID 50 (V): H 8.799 8.799 8.545 0.254 RESID 51 (K): N 127.069 127.069 126.709 0.360 RESID 51 (K): HA 3.824 3.824 3.965 -0.141 RESID 51 (K): C 176.418 176.418 176.274 0.144 RESID 51 (K): CA 57.407 57.407 56.994 0.413 RESID 51 (K): CB 30.655 30.655 30.251 0.404 RESID 51 (K): H 9.451 9.451 9.271 0.180 RESID 52 (G): N 102.671 102.671 102.605 0.066 RESID 52 (G): C 179.392 179.392 174.572 4.820 RESID 52 (G): CA 45.810 45.810 45.058 0.752 RESID 52 (G): H 8.512 8.512 8.447 0.065 RESID 53 (K): N 121.307 121.307 121.606 -0.299 RESID 53 (K): HA 4.829 4.829 4.715 0.114 RESID 53 (K): CA 53.616 53.616 53.076 0.540 RESID 53 (K): CB 33.940 33.940 33.366 0.574 RESID 53 (K): H 7.781 7.781 7.887 -0.106 RESID 54 (P): HA 4.376 4.376 4.383 -0.007 RESID 54 (P): C 175.954 175.954 176.059 -0.105 RESID 54 (P): CA 63.817 63.817 62.733 1.084 RESID 54 (P): CB 32.151 32.151 29.909 2.242 RESID 55 (A): N 125.654 125.654 123.051 2.603 RESID 55 (A): HA 4.138 4.138 3.901 0.237 RESID 55 (A): C 175.977 175.977 177.009 -1.032 RESID 55 (A): CA 52.664 52.664 52.603 0.061 RESID 55 (A): CB 20.044 20.044 18.273 1.771 RESID 55 (A): H 8.114 8.114 8.182 -0.068 RESID 56 (E): N 122.313 122.313 120.940 1.373 RESID 56 (E): HA 4.215 4.215 4.061 0.154 RESID 56 (E): C 176.924 176.924 178.006 -1.082 RESID 56 (E): CA 56.089 56.089 55.778 0.312 RESID 56 (E): CB 31.086 31.086 30.323 0.763 RESID 56 (E): H 8.179 8.179 8.372 -0.193 RESID 57 (N): N 115.140 115.140 119.703 -4.563 RESID 57 (N): HA 4.229 4.229 4.423 -0.194 RESID 57 (N): C 177.457 177.457 176.720 0.737 RESID 57 (N): CA 55.199 55.199 56.354 -1.155 RESID 57 (N): CB 39.227 39.227 38.212 1.015 RESID 57 (N): H 8.504 8.504 8.766 -0.262 RESID 58 (D): N 112.832 112.832 117.589 -4.757 RESID 58 (D): HA 4.488 4.488 4.560 -0.072 RESID 58 (D): C 177.255 177.255 175.778 1.477 RESID 58 (D): CA 53.608 53.608 53.997 -0.389 RESID 58 (D): CB 40.304 40.304 40.903 -0.599 RESID 58 (D): H 8.198 8.198 8.507 -0.309 RESID 59 (V): N 122.073 122.073 121.187 0.886 RESID 59 (V): HA 3.593 3.593 3.940 -0.347 RESID 59 (V): C 177.321 177.321 176.065 1.256 RESID 59 (V): CA 63.840 63.840 63.203 0.637 RESID 59 (V): CB 32.322 32.322 32.132 0.190 RESID 59 (V): H 7.353 7.353 7.303 0.050 RESID 60 (K): N 125.064 125.064 126.324 -1.260 RESID 60 (K): HA 4.447 4.447 4.116 0.331 RESID 60 (K): C 174.649 174.649 177.274 -2.625 RESID 60 (K): CA 56.185 56.185 56.959 -0.774 RESID 60 (K): CB 33.105 33.105 32.646 0.459 RESID 60 (K): H 8.339 8.339 8.537 -0.198 RESID 61 (L): N 121.612 121.612 121.100 0.512 RESID 61 (L): HA 3.776 3.776 4.249 -0.473 RESID 61 (L): C 171.906 171.906 179.128 -7.222 RESID 61 (L): CA 57.987 57.987 56.957 1.030 RESID 61 (L): CB 40.832 40.832 40.967 -0.135 RESID 61 (L): H 9.423 9.423 8.533 0.890 RESID 62 (G): N 104.008 104.008 105.181 -1.173 RESID 62 (G): C 177.869 177.869 175.065 2.804 RESID 62 (G): CA 46.772 46.772 46.843 -0.071 RESID 62 (G): H 9.107 9.107 7.608 1.499 RESID 63 (A): N 122.025 122.025 123.360 -1.335 RESID 63 (A): HA 4.273 4.273 4.116 0.157 RESID 63 (A): C 174.499 174.499 178.182 -3.683 RESID 63 (A): CA 53.421 53.421 54.211 -0.790 RESID 63 (A): CB 18.816 18.816 18.894 -0.078 RESID 63 (A): H 7.755 7.755 8.083 -0.328 RESID 64 (L): N 115.454 115.454 113.929 1.525 RESID 64 (L): HA 4.068 4.068 4.532 -0.464 RESID 64 (L): C 177.197 177.197 177.694 -0.497 RESID 64 (L): CA 55.567 55.567 55.333 0.234 RESID 64 (L): CB 42.136 42.136 42.319 -0.183 RESID 64 (L): H 7.214 7.214 7.501 -0.287 RESID 65 (K): N 114.830 114.830 118.593 -3.763 RESID 65 (K): HA 3.838 3.838 4.060 -0.222 RESID 65 (K): C 177.061 177.061 176.863 0.198 RESID 65 (K): CA 56.737 56.737 58.677 -1.940 RESID 65 (K): CB 29.307 29.307 32.992 -3.685 RESID 65 (K): H 7.642 7.642 7.993 -0.351 RESID 66 (L): N 119.305 119.305 111.191 8.114 RESID 66 (L): HA 4.163 4.163 4.552 -0.389 RESID 66 (L): C 175.393 175.393 175.786 -0.393 RESID 66 (L): CA 54.847 54.847 54.561 0.286 RESID 66 (L): CB 42.712 42.712 42.611 0.101 RESID 66 (L): H 8.516 8.516 7.468 1.048 RESID 67 (K): N 121.480 121.480 120.669 0.811 RESID 67 (K): HA 4.497 4.497 4.529 -0.032 RESID 67 (K): CA 54.152 54.152 56.083 -1.931 RESID 67 (K): CB 31.999 31.999 31.545 0.454 RESID 67 (K): H 7.955 7.955 8.391 -0.436 RESID 68 (P): HA 4.169 4.169 4.360 -0.191 RESID 68 (P): C 176.609 176.609 177.739 -1.130 RESID 68 (P): CA 64.389 64.389 65.519 -1.130 RESID 68 (P): CB 32.214 32.214 32.200 0.014 RESID 69 (N): N 115.414 115.414 115.681 -0.267 RESID 69 (N): HA 3.962 3.962 4.489 -0.527 RESID 69 (N): C 178.824 178.824 175.786 3.038 RESID 69 (N): CA 55.021 55.021 54.833 0.188 RESID 69 (N): CB 37.047 37.047 37.485 -0.438 RESID 69 (N): H 8.966 8.966 8.605 0.361 RESID 70 (T): N 115.426 115.426 115.266 0.160 RESID 70 (T): HA 3.949 3.949 4.254 -0.305 RESID 70 (T): C 180.592 180.592 173.897 6.695 RESID 70 (T): CA 65.247 65.247 62.971 2.276 RESID 70 (T): CB 70.132 70.132 69.686 0.447 RESID 70 (T): H 7.712 7.712 7.602 0.110 RESID 71 (K): N 124.603 124.603 123.439 1.164 RESID 71 (K): HA 5.179 5.179 5.030 0.149 RESID 71 (K): C 177.157 177.157 176.109 1.048 RESID 71 (K): CA 55.340 55.340 55.634 -0.294 RESID 71 (K): CB 33.729 33.729 34.063 -0.334 RESID 71 (K): H 8.284 8.284 8.260 0.024 RESID 72 (I): N 123.505 123.505 120.002 3.503 RESID 72 (I): HA 4.511 4.511 4.520 -0.009 RESID 72 (I): C 178.360 178.360 174.933 3.427 RESID 72 (I): CA 59.636 59.636 59.459 0.177 RESID 72 (I): CB 40.827 40.827 40.961 -0.134 RESID 72 (I): H 9.142 9.142 9.037 0.105 RESID 73 (M): N 123.090 123.090 121.249 1.841 RESID 73 (M): HA 5.122 5.122 4.949 0.173 RESID 73 (M): C 179.095 179.095 175.327 3.768 RESID 73 (M): CA 54.949 54.949 54.805 0.144 RESID 73 (M): CB 35.143 35.143 35.513 -0.370 RESID 73 (M): H 8.556 8.556 8.628 -0.072 RESID 74 (M): N 124.481 124.481 121.986 2.495 RESID 74 (M): HA 5.288 5.288 4.661 0.627 RESID 74 (M): C 178.476 178.476 175.196 3.280 RESID 74 (M): CA 54.862 54.862 55.212 -0.350 RESID 74 (M): CB 36.294 36.294 34.347 1.947 RESID 74 (M): H 8.924 8.924 8.984 -0.060 RESID 75 (M): N 123.963 123.963 124.694 -0.731 RESID 75 (M): HA 5.093 5.093 4.806 0.287 RESID 75 (M): C 177.842 177.842 174.688 3.154 RESID 75 (M): CA 54.265 54.265 54.431 -0.166 RESID 75 (M): CB 35.566 35.566 33.372 2.194 RESID 75 (M): H 9.112 9.112 8.090 1.022 RESID 76 (G): N 109.773 109.773 111.758 -1.985 RESID 76 (G): C 180.165 180.165 172.473 7.692 RESID 76 (G): CA 45.901 45.901 45.124 0.777 RESID 76 (G): H 8.711 8.711 8.431 0.280 RESID 77 (T): N 113.345 113.345 114.260 -0.915 RESID 77 (T): HA 4.787 4.787 4.849 -0.062 RESID 77 (T): C 178.955 178.955 173.623 5.332 RESID 77 (T): CA 60.728 60.728 60.066 0.661 RESID 77 (T): CB 71.481 71.481 71.386 0.095 RESID 77 (T): H 8.280 8.280 8.057 0.223 RESID 78 (R): N 122.844 122.844 122.675 0.169 RESID 78 (R): HA 4.148 4.148 4.591 -0.443 RESID 78 (R): C 177.011 177.011 175.567 1.444 RESID 78 (R): CA 56.881 56.881 54.607 2.274 RESID 78 (R): CB 31.607 31.607 31.878 -0.271 RESID 78 (R): H 8.852 8.852 8.599 0.253 RESID 79 (E): N 122.181 122.181 122.326 -0.145 RESID 79 (E): HA 4.206 4.206 4.324 -0.118 RESID 79 (E): C 176.784 176.784 176.263 0.521 RESID 79 (E): CA 57.007 57.007 56.137 0.870 RESID 79 (E): CB 30.764 30.764 30.731 0.033 RESID 79 (E): H 8.300 8.300 8.611 -0.311 RESID 80 (E): N 126.965 126.965 118.889 8.076 RESID 80 (E): HA 4.049 4.049 4.578 -0.529 RESID 80 (E): CA 58.328 58.328 56.249 2.079 RESID 80 (E): CB 31.287 31.287 29.578 1.709 RESID 80 (E): H 8.015 8.015 8.550 -0.535 N HA C CA CB H RESID 3 (L): -1.959 0.085 ----- 0.078 0.756 -0.071 RESID 4 (P): ----- -0.150 4.204 0.931 -0.831 ----- RESID 5 (I): 4.457 -0.429 3.647 0.611 1.534 0.538 RESID 6 (I): -2.263 0.404 3.377 -1.059 0.844 0.268 RESID 7 (V): -0.746 0.106 3.394 -0.246 0.139 0.149 RESID 8 (K): 2.038 -0.093 3.945 0.197 -0.418 0.211 RESID 9 (W): -2.229 0.065 0.637 0.987 -1.655 0.309 RESID 10 (G): 2.772 ----- ----- 1.624 ----- 0.053 RESID 11 (G): 4.015 ----- 4.371 0.383 ----- 0.213 RESID 12 (Q): -0.496 0.167 4.199 0.091 2.353 -0.090 RESID 13 (E): 0.267 -0.239 2.264 0.408 0.082 0.014 RESID 14 (Y): -1.826 -0.275 3.259 0.426 -0.342 0.373 RESID 15 (S): 0.423 -0.681 4.926 1.727 -1.132 0.008 RESID 16 (V): 5.253 -0.315 ----- 1.789 -1.678 0.532 RESID 17 (T): 0.108 0.012 3.835 0.112 1.254 0.404 RESID 18 (T): -7.078 -0.097 5.070 -1.000 -0.038 -1.136 RESID 19 (L): 5.832 -0.130 2.515 1.622 -2.022 1.229 RESID 20 (S): 4.866 -0.211 1.638 0.621 1.143 1.641 RESID 21 (E): -7.011 -0.161 -0.030 -0.499 1.629 -0.453 RESID 22 (D): -0.745 0.141 0.131 -0.518 1.867 0.015 RESID 23 (D): 0.328 0.255 2.596 -0.947 -0.021 -0.848 RESID 24 (T): 1.347 0.861 2.216 -0.577 3.346 2.144 RESID 25 (V): -3.433 -0.276 -2.071 0.252 0.118 -0.645 RESID 26 (L): 1.370 -0.142 -3.199 0.488 0.430 0.285 RESID 27 (D): -1.682 -0.168 ----- 1.625 -0.135 -0.516 RESID 28 (L): 0.329 -0.079 -3.120 0.772 -1.056 -0.221 RESID 29 (K): -0.152 0.632 -6.474 -0.118 2.460 -0.245 RESID 30 (Q): 0.965 -0.097 -4.172 1.156 -0.244 1.216 RESID 31 (F): 0.867 0.001 -3.580 0.801 -0.055 0.242 RESID 32 (L): 0.972 -0.361 -5.911 -0.291 0.347 0.486 RESID 33 (K): 6.032 -0.275 -4.824 1.539 0.474 -0.212 RESID 34 (T): 0.806 -0.280 2.052 0.947 -0.005 -0.191 RESID 35 (L): -0.473 -0.219 -1.807 1.306 1.305 -0.542 RESID 36 (T): -1.218 -0.347 1.952 0.291 1.549 0.042 RESID 37 (G): -0.515 ----- 5.940 -0.205 ----- -0.489 RESID 38 (V): 0.143 -0.775 3.322 2.105 -1.734 0.303 RESID 39 (L): 3.644 -0.917 ----- 3.399 0.276 0.298 RESID 40 (P): ----- -0.726 -2.493 2.338 0.397 ----- RESID 41 (E): -0.728 -0.021 -1.096 0.971 -0.270 1.013 RESID 42 (R): 1.257 -0.116 1.285 -1.256 -0.836 0.405 RESID 43 (Q): 2.261 -0.376 2.263 2.312 -1.142 -0.555 RESID 44 (K): 4.032 -0.228 3.574 0.723 -0.729 0.751 RESID 45 (L): 1.879 0.143 -1.200 0.153 -1.572 0.074 RESID 46 (L): 0.044 0.403 -1.613 -1.297 0.348 0.149 RESID 47 (G): -3.148 ----- 6.465 0.129 ----- -0.025 RESID 48 (L): -0.218 -0.029 2.935 -0.373 -4.444 -0.606 RESID 49 (K): 4.289 -0.062 2.836 0.934 3.689 0.459 RESID 50 (V): -3.552 -0.343 ----- 1.424 0.881 0.254 RESID 51 (K): 0.360 -0.141 0.144 0.413 0.404 0.180 RESID 52 (G): 0.066 ----- 4.820 0.752 ----- 0.065 RESID 53 (K): -0.299 0.114 ----- 0.540 0.574 -0.106 RESID 54 (P): ----- -0.007 -0.105 1.084 2.242 ----- RESID 55 (A): 2.603 0.237 -1.032 0.061 1.771 -0.068 RESID 56 (E): 1.373 0.154 -1.082 0.312 0.763 -0.193 RESID 57 (N): -4.563 -0.194 0.737 -1.155 1.015 -0.262 RESID 58 (D): -4.757 -0.072 1.477 -0.389 -0.599 -0.309 RESID 59 (V): 0.886 -0.347 1.256 0.637 0.190 0.050 RESID 60 (K): -1.260 0.331 -2.625 -0.774 0.459 -0.198 RESID 61 (L): 0.512 -0.473 -7.222 1.030 -0.135 0.890 RESID 62 (G): -1.173 ----- 2.804 -0.071 ----- 1.499 RESID 63 (A): -1.335 0.157 -3.683 -0.790 -0.078 -0.328 RESID 64 (L): 1.525 -0.464 -0.497 0.234 -0.183 -0.287 RESID 65 (K): -3.763 -0.222 0.198 -1.940 -3.685 -0.351 RESID 66 (L): 8.114 -0.389 -0.393 0.286 0.101 1.048 RESID 67 (K): 0.811 -0.032 ----- -1.931 0.454 -0.436 RESID 68 (P): ----- -0.191 -1.130 -1.130 0.014 ----- RESID 69 (N): -0.267 -0.527 3.038 0.188 -0.438 0.361 RESID 70 (T): 0.160 -0.305 6.695 2.276 0.447 0.110 RESID 71 (K): 1.164 0.149 1.048 -0.294 -0.334 0.024 RESID 72 (I): 3.503 -0.009 3.427 0.177 -0.134 0.105 RESID 73 (M): 1.841 0.173 3.768 0.144 -0.370 -0.072 RESID 74 (M): 2.495 0.627 3.280 -0.350 1.947 -0.060 RESID 75 (M): -0.731 0.287 3.154 -0.166 2.194 1.022 RESID 76 (G): -1.985 ----- 7.692 0.777 ----- 0.280 RESID 77 (T): -0.915 -0.062 5.332 0.661 0.095 0.223 RESID 78 (R): 0.169 -0.443 1.444 2.274 -0.271 0.253 RESID 79 (E): -0.145 -0.118 0.521 0.870 0.033 -0.311 RESID 80 (E): 8.076 -0.529 ----- 2.079 1.709 -0.535 DATA CS_STAT_INFO N RMS: 2.893 ppm Count: 75 Average Difference: -0.451 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 86 Average Difference: 0.057 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 3.409 ppm Count: 70 Average Difference: -1.138 +/- 3.237 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 79 Average Difference: -0.429 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.358 ppm Count: 72 Average Difference: -0.212 +/- 1.351 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 75 Average Difference: -0.132 +/- 0.567 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 124.620 1.394 RESID 2 (A): HA 4.033 4.033 4.465 -0.432 RESID 2 (A): C 176.202 176.202 176.352 -0.150 RESID 2 (A): CA 53.215 53.215 51.214 2.002 RESID 2 (A): CB 19.376 19.376 19.993 -0.617 RESID 2 (A): H 8.410 8.410 8.360 0.050 RESID 3 (L): N 123.255 123.255 123.265 -0.010 RESID 3 (L): HA 4.646 4.646 4.723 -0.077 RESID 3 (L): CA 51.817 51.817 51.881 -0.064 RESID 3 (L): CB 43.557 43.557 43.147 0.410 RESID 3 (L): H 8.271 8.271 8.170 0.101 RESID 4 (P): HA 4.606 4.606 4.752 -0.146 RESID 4 (P): C 179.796 179.796 175.665 4.131 RESID 4 (P): CA 63.240 63.240 62.201 1.039 RESID 4 (P): CB 32.070 32.070 32.837 -0.767 RESID 5 (I): N 122.161 122.161 118.428 3.733 RESID 5 (I): HA 4.359 4.359 4.712 -0.353 RESID 5 (I): C 179.202 179.202 175.394 3.808 RESID 5 (I): CA 60.833 60.833 59.873 0.960 RESID 5 (I): CB 43.943 43.943 42.296 1.647 RESID 5 (I): H 8.317 8.317 7.809 0.508 RESID 6 (I): N 125.649 125.649 127.733 -2.084 RESID 6 (I): HA 4.921 4.921 4.568 0.353 RESID 6 (I): C 178.393 178.393 174.614 3.779 RESID 6 (I): CA 59.865 59.865 60.988 -1.123 RESID 6 (I): CB 40.264 40.264 39.619 0.645 RESID 6 (I): H 8.408 8.408 8.235 0.173 RESID 7 (V): N 125.741 125.741 127.839 -2.098 RESID 7 (V): HA 4.930 4.930 4.759 0.171 RESID 7 (V): C 178.215 178.215 173.963 4.252 RESID 7 (V): CA 60.363 60.363 60.426 -0.063 RESID 7 (V): CB 34.759 34.759 36.104 -1.345 RESID 7 (V): H 9.155 9.155 9.142 0.013 RESID 8 (K): N 128.098 128.098 128.057 0.041 RESID 8 (K): HA 5.232 5.232 5.400 -0.168 RESID 8 (K): C 178.353 178.353 174.367 3.986 RESID 8 (K): CA 55.275 55.275 54.779 0.496 RESID 8 (K): CB 34.935 34.935 35.485 -0.550 RESID 8 (K): H 9.174 9.174 8.833 0.341 RESID 9 (W): N 125.952 125.952 127.893 -1.941 RESID 9 (W): HA 5.185 5.185 5.029 0.156 RESID 9 (W): C 176.432 176.432 175.821 0.611 RESID 9 (W): CA 57.734 57.734 56.537 1.197 RESID 9 (W): CB 31.561 31.561 32.907 -1.346 RESID 9 (W): H 8.844 8.844 8.505 0.339 RESID 10 (G): N 117.044 117.044 116.755 0.289 RESID 10 (G): CA 47.101 47.101 45.289 1.812 RESID 10 (G): H 8.683 8.683 8.788 -0.105 RESID 11 (G): N 109.364 109.364 105.824 3.540 RESID 11 (G): C 179.353 179.353 174.470 4.883 RESID 11 (G): CA 45.460 45.460 44.757 0.703 RESID 11 (G): H 8.600 8.600 8.233 0.367 RESID 12 (Q): N 119.388 119.388 120.341 -0.953 RESID 12 (Q): HA 4.483 4.483 4.298 0.185 RESID 12 (Q): C 179.098 179.098 175.112 3.986 RESID 12 (Q): CA 54.502 54.502 54.589 -0.087 RESID 12 (Q): CB 32.178 32.178 29.861 2.317 RESID 12 (Q): H 7.865 7.865 7.910 -0.045 RESID 13 (E): N 119.756 119.756 120.036 -0.280 RESID 13 (E): HA 4.880 4.880 5.145 -0.265 RESID 13 (E): C 177.641 177.641 175.306 2.335 RESID 13 (E): CA 55.655 55.655 55.287 0.368 RESID 13 (E): CB 32.306 32.306 32.414 -0.108 RESID 13 (E): H 8.172 8.172 8.060 0.112 RESID 14 (Y): N 122.812 122.812 124.443 -1.631 RESID 14 (Y): HA 4.601 4.601 4.872 -0.271 RESID 14 (Y): C 177.990 177.990 174.871 3.119 RESID 14 (Y): CA 57.246 57.246 56.674 0.572 RESID 14 (Y): CB 40.544 40.544 41.199 -0.655 RESID 14 (Y): H 9.381 9.381 8.932 0.449 RESID 15 (S): N 118.339 118.339 118.757 -0.418 RESID 15 (S): HA 4.747 4.747 5.397 -0.650 RESID 15 (S): C 178.924 178.924 173.658 5.266 RESID 15 (S): CA 58.099 58.099 57.233 0.866 RESID 15 (S): CB 63.394 63.394 64.934 -1.540 RESID 15 (S): H 8.802 8.802 8.641 0.161 RESID 16 (V): N 128.611 128.611 121.458 7.153 RESID 16 (V): HA 4.205 4.205 4.315 -0.110 RESID 16 (V): CA 62.344 62.344 60.790 1.554 RESID 16 (V): CB 32.528 32.528 34.709 -2.181 RESID 16 (V): H 9.005 9.005 8.688 0.317 RESID 17 (T): N 116.170 116.170 116.000 0.170 RESID 17 (T): HA 4.533 4.533 4.433 0.100 RESID 17 (T): C 177.649 177.649 173.767 3.882 RESID 17 (T): CA 62.331 62.331 62.308 0.023 RESID 17 (T): CB 70.040 70.040 68.607 1.433 RESID 17 (T): H 8.746 8.746 8.273 0.473 RESID 18 (T): N 107.517 107.517 114.926 -7.409 RESID 18 (T): HA 4.173 4.173 4.304 -0.131 RESID 18 (T): C 178.498 178.498 173.468 5.030 RESID 18 (T): CA 61.772 61.772 62.655 -0.883 RESID 18 (T): CB 69.121 69.121 69.224 -0.103 RESID 18 (T): H 6.812 6.812 7.979 -1.167 RESID 19 (L): N 123.019 123.019 116.656 6.363 RESID 19 (L): HA 4.583 4.583 4.713 -0.130 RESID 19 (L): C 177.299 177.299 174.728 2.571 RESID 19 (L): CA 54.180 54.180 52.573 1.607 RESID 19 (L): CB 42.711 42.711 44.648 -1.937 RESID 19 (L): H 8.388 8.388 7.176 1.212 RESID 20 (S): N 117.870 117.870 113.129 4.741 RESID 20 (S): HA 4.863 4.863 5.114 -0.251 RESID 20 (S): C 177.249 177.249 175.702 1.547 RESID 20 (S): CA 56.832 56.832 56.093 0.739 RESID 20 (S): CB 67.845 67.845 66.641 1.204 RESID 20 (S): H 9.714 9.714 8.082 1.632 RESID 21 (E): N 116.130 116.130 122.837 -6.707 RESID 21 (E): HA 3.740 3.740 3.943 -0.203 RESID 21 (E): C 176.555 176.555 176.500 0.055 RESID 21 (E): CA 59.134 59.134 59.606 -0.472 RESID 21 (E): CB 30.854 30.854 29.077 1.777 RESID 21 (E): H 8.491 8.491 8.938 -0.447 RESID 22 (D): N 115.741 115.741 116.985 -1.244 RESID 22 (D): HA 4.650 4.650 4.522 0.128 RESID 22 (D): C 176.555 176.555 176.305 0.250 RESID 22 (D): CA 55.156 55.156 55.793 -0.637 RESID 22 (D): CB 42.579 42.579 40.189 2.390 RESID 22 (D): H 7.936 7.936 7.788 0.148 RESID 23 (D): N 119.945 119.945 120.556 -0.611 RESID 23 (D): HA 4.841 4.841 4.574 0.267 RESID 23 (D): C 178.264 178.264 175.236 3.028 RESID 23 (D): CA 55.223 55.223 55.813 -0.590 RESID 23 (D): CB 42.782 42.782 42.804 -0.022 RESID 23 (D): H 7.313 7.313 8.190 -0.877 RESID 24 (T): N 107.918 107.918 105.695 2.223 RESID 24 (T): HA 5.328 5.328 4.408 0.920 RESID 24 (T): C 176.363 176.363 174.101 2.262 RESID 24 (T): CA 60.989 60.989 61.485 -0.496 RESID 24 (T): CB 74.287 74.287 71.118 3.169 RESID 24 (T): H 9.630 9.630 7.397 2.233 RESID 25 (V): N 120.192 120.192 123.206 -3.014 RESID 25 (V): HA 3.334 3.334 3.719 -0.385 RESID 25 (V): C 175.092 175.092 177.064 -1.972 RESID 25 (V): CA 67.626 67.626 66.706 0.920 RESID 25 (V): CB 32.149 32.149 31.851 0.298 RESID 25 (V): H 8.260 8.260 9.016 -0.756 RESID 26 (L): N 119.941 119.941 119.732 0.209 RESID 26 (L): HA 3.872 3.872 4.026 -0.154 RESID 26 (L): C 174.996 174.996 178.562 -3.566 RESID 26 (L): CA 58.592 58.592 58.451 0.141 RESID 26 (L): CB 41.716 41.716 41.412 0.304 RESID 26 (L): H 8.523 8.523 8.251 0.272 RESID 27 (D): N 118.322 118.322 120.022 -1.700 RESID 27 (D): HA 4.273 4.273 4.436 -0.163 RESID 27 (D): CA 58.663 58.663 57.084 1.579 RESID 27 (D): CB 40.931 40.931 41.024 -0.093 RESID 27 (D): H 7.581 7.581 8.125 -0.544 RESID 28 (L): N 122.021 122.021 121.669 0.352 RESID 28 (L): HA 4.083 4.083 4.156 -0.073 RESID 28 (L): C 175.514 175.514 178.647 -3.133 RESID 28 (L): CA 58.772 58.772 57.940 0.832 RESID 28 (L): CB 41.225 41.225 42.269 -1.044 RESID 28 (L): H 7.837 7.837 7.971 -0.134 RESID 29 (K): N 119.086 119.086 119.306 -0.220 RESID 29 (K): HA 4.520 4.520 3.897 0.623 RESID 29 (K): C 172.261 172.261 178.734 -6.473 RESID 29 (K): CA 59.787 59.787 59.899 -0.112 RESID 29 (K): CB 34.297 34.297 31.874 2.423 RESID 29 (K): H 8.467 8.467 8.702 -0.235 RESID 30 (Q): N 119.268 119.268 118.334 0.934 RESID 30 (Q): HA 3.932 3.932 4.023 -0.091 RESID 30 (Q): C 174.240 174.240 178.390 -4.150 RESID 30 (Q): CA 59.663 59.663 58.535 1.128 RESID 30 (Q): CB 27.806 27.806 28.018 -0.212 RESID 30 (Q): H 9.049 9.049 7.840 1.210 RESID 31 (F): N 121.690 121.690 120.822 0.868 RESID 31 (F): HA 4.218 4.218 4.198 0.020 RESID 31 (F): C 173.970 173.970 177.576 -3.606 RESID 31 (F): CA 61.967 61.967 61.200 0.767 RESID 31 (F): CB 39.374 39.374 39.358 0.017 RESID 31 (F): H 8.039 8.039 7.763 0.276 RESID 32 (L): N 118.232 118.232 117.151 1.081 RESID 32 (L): HA 3.637 3.637 4.011 -0.374 RESID 32 (L): C 172.367 172.367 178.291 -5.924 RESID 32 (L): CA 57.708 57.708 57.909 -0.201 RESID 32 (L): CB 41.270 41.270 40.891 0.379 RESID 32 (L): H 8.776 8.776 8.188 0.588 RESID 33 (K): N 125.920 125.920 119.606 6.314 RESID 33 (K): HA 3.802 3.802 4.099 -0.297 RESID 33 (K): C 173.820 173.820 178.700 -4.880 RESID 33 (K): CA 60.116 60.116 58.496 1.620 RESID 33 (K): CB 31.701 31.701 31.201 0.500 RESID 33 (K): H 8.237 8.237 8.527 -0.289 RESID 34 (T): N 114.544 114.544 113.799 0.745 RESID 34 (T): HA 3.773 3.773 4.063 -0.290 RESID 34 (T): C 177.649 177.649 175.352 2.297 RESID 34 (T): CA 65.749 65.749 64.431 1.318 RESID 34 (T): CB 68.620 68.620 68.465 0.155 RESID 34 (T): H 7.281 7.281 7.469 -0.188 RESID 35 (L): N 117.590 117.590 117.989 -0.399 RESID 35 (L): HA 4.018 4.018 4.338 -0.320 RESID 35 (L): C 175.105 175.105 177.389 -2.284 RESID 35 (L): CA 57.015 57.015 55.684 1.331 RESID 35 (L): CB 44.003 44.003 42.370 1.633 RESID 35 (L): H 6.752 6.752 7.279 -0.527 RESID 36 (T): N 104.865 104.865 107.756 -2.891 RESID 36 (T): HA 3.967 3.967 4.358 -0.391 RESID 36 (T): C 178.094 178.094 176.146 1.948 RESID 36 (T): CA 62.756 62.756 63.279 -0.523 RESID 36 (T): CB 72.343 72.343 70.807 1.536 RESID 36 (T): H 7.675 7.675 7.966 -0.291 RESID 37 (G): N 109.795 109.795 111.026 -1.231 RESID 37 (G): C 179.368 179.368 173.625 5.743 RESID 37 (G): CA 45.559 45.559 45.910 -0.351 RESID 37 (G): H 7.971 7.971 8.615 -0.644 RESID 38 (V): N 122.557 122.557 122.769 -0.212 RESID 38 (V): HA 3.638 3.638 4.397 -0.759 RESID 38 (V): C 177.289 177.289 173.929 3.360 RESID 38 (V): CA 62.437 62.437 60.432 2.005 RESID 38 (V): CB 31.390 31.390 32.886 -1.496 RESID 38 (V): H 7.533 7.533 7.275 0.258 RESID 39 (L): N 127.828 127.828 124.309 3.519 RESID 39 (L): HA 3.994 3.994 4.910 -0.916 RESID 39 (L): CA 54.437 54.437 51.103 3.333 RESID 39 (L): CB 40.557 40.557 40.263 0.294 RESID 39 (L): H 8.634 8.634 8.343 0.291 RESID 40 (P): HA 3.839 3.839 4.565 -0.726 RESID 40 (P): C 174.857 174.857 177.355 -2.498 RESID 40 (P): CA 66.989 66.989 64.662 2.326 RESID 40 (P): CB 32.322 32.322 31.928 0.394 RESID 41 (E): N 114.752 114.752 117.131 -2.379 RESID 41 (E): HA 4.071 4.071 4.135 -0.064 RESID 41 (E): C 176.350 176.350 177.728 -1.378 RESID 41 (E): CA 58.938 58.938 57.740 1.198 RESID 41 (E): CB 28.824 28.824 29.185 -0.361 RESID 41 (E): H 9.746 9.746 8.603 1.143 RESID 42 (R): N 118.145 118.145 116.886 1.259 RESID 42 (R): HA 4.315 4.315 4.430 -0.115 RESID 42 (R): C 177.731 177.731 176.449 1.282 RESID 42 (R): CA 55.448 55.448 56.758 -1.310 RESID 42 (R): CB 31.105 31.105 31.978 -0.873 RESID 42 (R): H 7.938 7.938 7.529 0.409 RESID 43 (Q): N 118.250 118.250 116.207 2.043 RESID 43 (Q): HA 4.251 4.251 4.620 -0.369 RESID 43 (Q): C 176.186 176.186 174.001 2.185 RESID 43 (Q): CA 56.537 56.537 54.249 2.288 RESID 43 (Q): CB 30.992 30.992 32.103 -1.111 RESID 43 (Q): H 7.034 7.034 7.592 -0.558 RESID 44 (K): N 122.693 122.693 118.643 4.050 RESID 44 (K): HA 4.464 4.464 4.692 -0.228 RESID 44 (K): C 178.040 178.040 174.445 3.595 RESID 44 (K): CA 55.552 55.552 54.571 0.981 RESID 44 (K): CB 34.325 34.325 34.716 -0.391 RESID 44 (K): H 8.806 8.806 8.024 0.782 RESID 45 (L): N 124.806 124.806 122.833 1.973 RESID 45 (L): HA 4.943 4.943 4.735 0.208 RESID 45 (L): C 176.506 176.506 177.169 -0.663 RESID 45 (L): CA 53.542 53.542 54.048 -0.506 RESID 45 (L): CB 41.821 41.821 41.945 -0.124 RESID 45 (L): H 8.704 8.704 8.671 0.033 RESID 46 (L): N 124.709 124.709 123.318 1.391 RESID 46 (L): HA 4.358 4.358 4.054 0.304 RESID 46 (L): C 175.289 175.289 177.336 -2.047 RESID 46 (L): CA 55.759 55.759 56.883 -1.124 RESID 46 (L): CB 42.526 42.526 42.232 0.294 RESID 46 (L): H 8.751 8.751 8.621 0.130 RESID 47 (G): N 109.276 109.276 113.594 -4.318 RESID 47 (G): C 179.057 179.057 172.639 6.418 RESID 47 (G): CA 45.560 45.560 45.377 0.183 RESID 47 (G): H 8.300 8.300 8.409 -0.109 RESID 48 (L): N 119.707 119.707 120.676 -0.969 RESID 48 (L): HA 4.590 4.590 4.803 -0.213 RESID 48 (L): C 177.598 177.598 175.056 2.542 RESID 48 (L): CA 53.945 53.945 53.356 0.589 RESID 48 (L): CB 41.414 41.414 45.995 -4.581 RESID 48 (L): H 7.581 7.581 8.140 -0.559 RESID 49 (K): N 124.527 124.527 120.629 3.898 RESID 49 (K): HA 4.852 4.852 4.740 0.112 RESID 49 (K): C 178.059 178.059 175.147 2.912 RESID 49 (K): CA 55.663 55.663 54.745 0.918 RESID 49 (K): CB 37.581 37.581 33.603 3.978 RESID 49 (K): H 8.606 8.606 8.120 0.486 RESID 50 (V): N 119.184 119.184 121.677 -2.493 RESID 50 (V): HA 4.113 4.113 4.284 -0.171 RESID 50 (V): CA 61.865 61.865 60.265 1.600 RESID 50 (V): CB 34.734 34.734 34.340 0.394 RESID 50 (V): H 8.799 8.799 8.513 0.286 RESID 51 (K): N 127.069 127.069 126.412 0.657 RESID 51 (K): HA 3.824 3.824 3.930 -0.106 RESID 51 (K): C 176.418 176.418 176.088 0.330 RESID 51 (K): CA 57.407 57.407 57.267 0.140 RESID 51 (K): CB 30.655 30.655 30.373 0.281 RESID 51 (K): H 9.451 9.451 9.120 0.331 RESID 52 (G): N 102.671 102.671 103.052 -0.381 RESID 52 (G): C 179.392 179.392 174.195 5.197 RESID 52 (G): CA 45.810 45.810 44.948 0.862 RESID 52 (G): H 8.512 8.512 8.180 0.332 RESID 53 (K): N 121.307 121.307 121.521 -0.214 RESID 53 (K): HA 4.829 4.829 4.717 0.112 RESID 53 (K): CA 53.616 53.616 53.264 0.352 RESID 53 (K): CB 33.940 33.940 32.930 1.010 RESID 53 (K): H 7.781 7.781 7.833 -0.052 RESID 54 (P): HA 4.376 4.376 4.381 -0.005 RESID 54 (P): C 175.954 175.954 176.149 -0.195 RESID 54 (P): CA 63.817 63.817 62.734 1.083 RESID 54 (P): CB 32.151 32.151 29.880 2.272 RESID 55 (A): N 125.654 125.654 123.119 2.535 RESID 55 (A): HA 4.138 4.138 3.915 0.223 RESID 55 (A): C 175.977 175.977 176.789 -0.812 RESID 55 (A): CA 52.664 52.664 52.684 -0.020 RESID 55 (A): CB 20.044 20.044 18.132 1.912 RESID 55 (A): H 8.114 8.114 8.171 -0.057 RESID 56 (E): N 122.313 122.313 121.444 0.869 RESID 56 (E): HA 4.215 4.215 4.054 0.161 RESID 56 (E): C 176.924 176.924 177.771 -0.847 RESID 56 (E): CA 56.089 56.089 57.088 -0.999 RESID 56 (E): CB 31.086 31.086 30.585 0.501 RESID 56 (E): H 8.179 8.179 8.384 -0.205 RESID 57 (N): N 115.140 115.140 119.223 -4.083 RESID 57 (N): HA 4.229 4.229 4.453 -0.224 RESID 57 (N): C 177.457 177.457 176.156 1.301 RESID 57 (N): CA 55.199 55.199 56.213 -1.014 RESID 57 (N): CB 39.227 39.227 38.465 0.762 RESID 57 (N): H 8.504 8.504 8.790 -0.286 RESID 58 (D): N 112.832 112.832 117.362 -4.530 RESID 58 (D): HA 4.488 4.488 4.549 -0.061 RESID 58 (D): C 177.255 177.255 175.552 1.703 RESID 58 (D): CA 53.608 53.608 54.934 -1.326 RESID 58 (D): CB 40.304 40.304 40.492 -0.188 RESID 58 (D): H 8.198 8.198 8.535 -0.337 RESID 59 (V): N 122.073 122.073 120.753 1.320 RESID 59 (V): HA 3.593 3.593 3.937 -0.344 RESID 59 (V): C 177.321 177.321 175.887 1.434 RESID 59 (V): CA 63.840 63.840 63.040 0.800 RESID 59 (V): CB 32.322 32.322 32.137 0.185 RESID 59 (V): H 7.353 7.353 7.177 0.176 RESID 60 (K): N 125.064 125.064 126.420 -1.356 RESID 60 (K): HA 4.447 4.447 4.126 0.321 RESID 60 (K): C 174.649 174.649 177.278 -2.629 RESID 60 (K): CA 56.185 56.185 56.881 -0.696 RESID 60 (K): CB 33.105 33.105 32.663 0.442 RESID 60 (K): H 8.339 8.339 8.538 -0.199 RESID 61 (L): N 121.612 121.612 121.351 0.261 RESID 61 (L): HA 3.776 3.776 4.224 -0.448 RESID 61 (L): C 171.906 171.906 179.132 -7.226 RESID 61 (L): CA 57.987 57.987 57.048 0.939 RESID 61 (L): CB 40.832 40.832 40.945 -0.113 RESID 61 (L): H 9.423 9.423 8.514 0.909 RESID 62 (G): N 104.008 104.008 105.100 -1.092 RESID 62 (G): C 177.869 177.869 175.067 2.802 RESID 62 (G): CA 46.772 46.772 46.843 -0.070 RESID 62 (G): H 9.107 9.107 7.612 1.495 RESID 63 (A): N 122.025 122.025 123.341 -1.316 RESID 63 (A): HA 4.273 4.273 4.115 0.158 RESID 63 (A): C 174.499 174.499 178.168 -3.669 RESID 63 (A): CA 53.421 53.421 54.232 -0.811 RESID 63 (A): CB 18.816 18.816 18.863 -0.047 RESID 63 (A): H 7.755 7.755 8.075 -0.320 RESID 64 (L): N 115.454 115.454 114.265 1.189 RESID 64 (L): HA 4.068 4.068 4.529 -0.461 RESID 64 (L): C 177.197 177.197 177.854 -0.657 RESID 64 (L): CA 55.567 55.567 55.199 0.368 RESID 64 (L): CB 42.136 42.136 42.372 -0.236 RESID 64 (L): H 7.214 7.214 7.511 -0.297 RESID 65 (K): N 114.830 114.830 118.731 -3.901 RESID 65 (K): HA 3.838 3.838 4.062 -0.224 RESID 65 (K): C 177.061 177.061 176.693 0.368 RESID 65 (K): CA 56.737 56.737 58.580 -1.843 RESID 65 (K): CB 29.307 29.307 33.053 -3.746 RESID 65 (K): H 7.642 7.642 8.047 -0.405 RESID 66 (L): N 119.305 119.305 111.236 8.069 RESID 66 (L): HA 4.163 4.163 4.545 -0.382 RESID 66 (L): C 175.393 175.393 175.796 -0.403 RESID 66 (L): CA 54.847 54.847 54.530 0.317 RESID 66 (L): CB 42.712 42.712 42.582 0.130 RESID 66 (L): H 8.516 8.516 7.467 1.049 RESID 67 (K): N 121.480 121.480 120.584 0.896 RESID 67 (K): HA 4.497 4.497 4.580 -0.083 RESID 67 (K): CA 54.152 54.152 56.130 -1.978 RESID 67 (K): CB 31.999 31.999 31.648 0.351 RESID 67 (K): H 7.955 7.955 8.385 -0.430 RESID 68 (P): HA 4.169 4.169 4.337 -0.168 RESID 68 (P): C 176.609 176.609 177.860 -1.251 RESID 68 (P): CA 64.389 64.389 65.607 -1.218 RESID 68 (P): CB 32.214 32.214 32.191 0.024 RESID 69 (N): N 115.414 115.414 117.171 -1.757 RESID 69 (N): HA 3.962 3.962 4.438 -0.476 RESID 69 (N): C 178.824 178.824 175.647 3.177 RESID 69 (N): CA 55.021 55.021 55.218 -0.197 RESID 69 (N): CB 37.047 37.047 37.977 -0.930 RESID 69 (N): H 8.966 8.966 8.358 0.608 RESID 70 (T): N 115.426 115.426 115.411 0.015 RESID 70 (T): HA 3.949 3.949 4.330 -0.381 RESID 70 (T): C 180.592 180.592 173.996 6.596 RESID 70 (T): CA 65.247 65.247 63.754 1.494 RESID 70 (T): CB 70.132 70.132 69.940 0.192 RESID 70 (T): H 7.712 7.712 7.551 0.161 RESID 71 (K): N 124.603 124.603 123.542 1.061 RESID 71 (K): HA 5.179 5.179 4.946 0.233 RESID 71 (K): C 177.157 177.157 176.385 0.772 RESID 71 (K): CA 55.340 55.340 55.617 -0.277 RESID 71 (K): CB 33.729 33.729 33.737 -0.008 RESID 71 (K): H 8.284 8.284 8.274 0.010 RESID 72 (I): N 123.505 123.505 119.977 3.528 RESID 72 (I): HA 4.511 4.511 4.529 -0.018 RESID 72 (I): C 178.360 178.360 175.128 3.232 RESID 72 (I): CA 59.636 59.636 59.424 0.212 RESID 72 (I): CB 40.827 40.827 40.813 0.014 RESID 72 (I): H 9.142 9.142 9.043 0.099 RESID 73 (M): N 123.090 123.090 121.491 1.599 RESID 73 (M): HA 5.122 5.122 4.903 0.219 RESID 73 (M): C 179.095 179.095 175.366 3.729 RESID 73 (M): CA 54.949 54.949 54.957 -0.008 RESID 73 (M): CB 35.143 35.143 35.299 -0.156 RESID 73 (M): H 8.556 8.556 8.685 -0.129 RESID 74 (M): N 124.481 124.481 122.427 2.054 RESID 74 (M): HA 5.288 5.288 4.704 0.584 RESID 74 (M): C 178.476 178.476 175.263 3.213 RESID 74 (M): CA 54.862 54.862 55.195 -0.333 RESID 74 (M): CB 36.294 36.294 34.019 2.275 RESID 74 (M): H 8.924 8.924 8.962 -0.038 RESID 75 (M): N 123.963 123.963 124.901 -0.938 RESID 75 (M): HA 5.093 5.093 4.816 0.277 RESID 75 (M): C 177.842 177.842 174.932 2.910 RESID 75 (M): CA 54.265 54.265 54.472 -0.207 RESID 75 (M): CB 35.566 35.566 32.871 2.695 RESID 75 (M): H 9.112 9.112 8.075 1.037 RESID 76 (G): N 109.773 109.773 110.866 -1.093 RESID 76 (G): C 180.165 180.165 172.412 7.753 RESID 76 (G): CA 45.901 45.901 45.348 0.553 RESID 76 (G): H 8.711 8.711 8.215 0.496 RESID 77 (T): N 113.345 113.345 113.201 0.144 RESID 77 (T): HA 4.787 4.787 4.707 0.080 RESID 77 (T): C 178.955 178.955 173.340 5.615 RESID 77 (T): CA 60.728 60.728 60.814 -0.086 RESID 77 (T): CB 71.481 71.481 70.865 0.616 RESID 77 (T): H 8.280 8.280 8.004 0.276 RESID 78 (R): N 122.844 122.844 121.560 1.284 RESID 78 (R): HA 4.148 4.148 4.548 -0.400 RESID 78 (R): C 177.011 177.011 175.503 1.508 RESID 78 (R): CA 56.881 56.881 54.343 2.538 RESID 78 (R): CB 31.607 31.607 31.063 0.544 RESID 78 (R): H 8.852 8.852 8.505 0.347 RESID 79 (E): N 122.181 122.181 121.526 0.655 RESID 79 (E): HA 4.206 4.206 4.470 -0.264 RESID 79 (E): C 176.784 176.784 175.761 1.023 RESID 79 (E): CA 57.007 57.007 55.684 1.323 RESID 79 (E): CB 30.764 30.764 30.722 0.042 RESID 79 (E): H 8.300 8.300 8.626 -0.326 RESID 80 (E): N 126.965 126.965 120.061 6.904 RESID 80 (E): HA 4.049 4.049 4.598 -0.549 RESID 80 (E): CA 58.328 58.328 55.375 2.953 RESID 80 (E): CB 31.287 31.287 31.320 -0.033 RESID 80 (E): H 8.015 8.015 8.419 -0.404 N HA C CA CB H RESID 3 (L): -0.010 -0.077 ----- -0.064 0.410 0.101 RESID 4 (P): ----- -0.146 4.131 1.039 -0.767 ----- RESID 5 (I): 3.733 -0.353 3.808 0.960 1.647 0.508 RESID 6 (I): -2.084 0.353 3.779 -1.123 0.645 0.173 RESID 7 (V): -2.098 0.171 4.252 -0.063 -1.345 0.013 RESID 8 (K): 0.041 -0.168 3.986 0.496 -0.550 0.341 RESID 9 (W): -1.941 0.156 0.611 1.197 -1.346 0.339 RESID 10 (G): 0.289 ----- ----- 1.812 ----- -0.105 RESID 11 (G): 3.540 ----- 4.883 0.703 ----- 0.367 RESID 12 (Q): -0.953 0.185 3.986 -0.087 2.317 -0.045 RESID 13 (E): -0.280 -0.265 2.335 0.368 -0.108 0.112 RESID 14 (Y): -1.631 -0.271 3.119 0.572 -0.655 0.449 RESID 15 (S): -0.418 -0.650 5.266 0.866 -1.540 0.161 RESID 16 (V): 7.153 -0.110 ----- 1.554 -2.181 0.317 RESID 17 (T): 0.170 0.100 3.882 0.023 1.433 0.473 RESID 18 (T): -7.409 -0.131 5.030 -0.883 -0.103 -1.167 RESID 19 (L): 6.363 -0.130 2.571 1.607 -1.937 1.212 RESID 20 (S): 4.741 -0.251 1.547 0.739 1.204 1.632 RESID 21 (E): -6.707 -0.203 0.055 -0.472 1.777 -0.447 RESID 22 (D): -1.244 0.128 0.250 -0.637 2.390 0.148 RESID 23 (D): -0.611 0.267 3.028 -0.590 -0.022 -0.877 RESID 24 (T): 2.223 0.920 2.262 -0.496 3.169 2.233 RESID 25 (V): -3.014 -0.385 -1.972 0.920 0.298 -0.756 RESID 26 (L): 0.209 -0.154 -3.566 0.141 0.304 0.272 RESID 27 (D): -1.700 -0.163 ----- 1.579 -0.093 -0.544 RESID 28 (L): 0.352 -0.073 -3.133 0.832 -1.044 -0.134 RESID 29 (K): -0.220 0.623 -6.473 -0.112 2.423 -0.235 RESID 30 (Q): 0.934 -0.091 -4.150 1.128 -0.212 1.210 RESID 31 (F): 0.868 0.020 -3.606 0.767 0.017 0.276 RESID 32 (L): 1.081 -0.374 -5.924 -0.201 0.379 0.588 RESID 33 (K): 6.314 -0.297 -4.880 1.620 0.500 -0.289 RESID 34 (T): 0.745 -0.290 2.297 1.318 0.155 -0.188 RESID 35 (L): -0.399 -0.320 -2.284 1.331 1.633 -0.527 RESID 36 (T): -2.891 -0.391 1.948 -0.523 1.536 -0.291 RESID 37 (G): -1.231 ----- 5.743 -0.351 ----- -0.644 RESID 38 (V): -0.212 -0.759 3.360 2.005 -1.496 0.258 RESID 39 (L): 3.519 -0.916 ----- 3.333 0.294 0.291 RESID 40 (P): ----- -0.726 -2.498 2.326 0.394 ----- RESID 41 (E): -2.379 -0.064 -1.378 1.198 -0.361 1.143 RESID 42 (R): 1.259 -0.115 1.282 -1.310 -0.873 0.409 RESID 43 (Q): 2.043 -0.369 2.185 2.288 -1.111 -0.558 RESID 44 (K): 4.050 -0.228 3.595 0.981 -0.391 0.782 RESID 45 (L): 1.973 0.208 -0.663 -0.506 -0.124 0.033 RESID 46 (L): 1.391 0.304 -2.047 -1.124 0.294 0.130 RESID 47 (G): -4.318 ----- 6.418 0.183 ----- -0.109 RESID 48 (L): -0.969 -0.213 2.542 0.589 -4.581 -0.559 RESID 49 (K): 3.898 0.112 2.912 0.918 3.978 0.486 RESID 50 (V): -2.493 -0.171 ----- 1.600 0.394 0.286 RESID 51 (K): 0.657 -0.106 0.330 0.140 0.281 0.331 RESID 52 (G): -0.381 ----- 5.197 0.862 ----- 0.332 RESID 53 (K): -0.214 0.112 ----- 0.352 1.010 -0.052 RESID 54 (P): ----- -0.005 -0.195 1.083 2.272 ----- RESID 55 (A): 2.535 0.223 -0.812 -0.020 1.912 -0.057 RESID 56 (E): 0.869 0.161 -0.847 -0.999 0.501 -0.205 RESID 57 (N): -4.083 -0.224 1.301 -1.014 0.762 -0.286 RESID 58 (D): -4.530 -0.061 1.703 -1.326 -0.188 -0.337 RESID 59 (V): 1.320 -0.344 1.434 0.800 0.185 0.176 RESID 60 (K): -1.356 0.321 -2.629 -0.696 0.442 -0.199 RESID 61 (L): 0.261 -0.448 -7.226 0.939 -0.113 0.909 RESID 62 (G): -1.092 ----- 2.802 -0.070 ----- 1.495 RESID 63 (A): -1.316 0.158 -3.669 -0.811 -0.047 -0.320 RESID 64 (L): 1.189 -0.461 -0.657 0.368 -0.236 -0.297 RESID 65 (K): -3.901 -0.224 0.368 -1.843 -3.746 -0.405 RESID 66 (L): 8.069 -0.382 -0.403 0.317 0.130 1.049 RESID 67 (K): 0.896 -0.083 ----- -1.978 0.351 -0.430 RESID 68 (P): ----- -0.168 -1.251 -1.218 0.024 ----- RESID 69 (N): -1.757 -0.476 3.177 -0.197 -0.930 0.608 RESID 70 (T): 0.015 -0.381 6.596 1.494 0.192 0.161 RESID 71 (K): 1.061 0.233 0.772 -0.277 -0.008 0.010 RESID 72 (I): 3.528 -0.018 3.232 0.212 0.014 0.099 RESID 73 (M): 1.599 0.219 3.729 -0.008 -0.156 -0.129 RESID 74 (M): 2.054 0.584 3.213 -0.333 2.275 -0.038 RESID 75 (M): -0.938 0.277 2.910 -0.207 2.695 1.037 RESID 76 (G): -1.093 ----- 7.753 0.553 ----- 0.496 RESID 77 (T): 0.144 0.080 5.615 -0.086 0.616 0.276 RESID 78 (R): 1.284 -0.400 1.508 2.538 0.544 0.347 RESID 79 (E): 0.655 -0.264 1.023 1.323 0.042 -0.326 RESID 80 (E): 6.904 -0.549 ----- 2.953 -0.033 -0.404 DATA CS_STAT_INFO N RMS: 2.893 ppm Count: 75 Average Difference: -0.339 +/- 2.892 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 86 Average Difference: 0.063 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 3.466 ppm Count: 70 Average Difference: -1.190 +/- 3.279 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 79 Average Difference: -0.422 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.400 ppm Count: 72 Average Difference: -0.207 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 75 Average Difference: -0.149 +/- 0.587 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 126.196 -0.182 RESID 2 (A): HA 4.033 4.033 4.514 -0.481 RESID 2 (A): C 176.202 176.202 176.568 -0.366 RESID 2 (A): CA 53.215 53.215 51.445 1.770 RESID 2 (A): CB 19.376 19.376 19.192 0.184 RESID 2 (A): H 8.410 8.410 8.538 -0.128 RESID 3 (L): N 123.255 123.255 125.965 -2.710 RESID 3 (L): HA 4.646 4.646 4.669 -0.023 RESID 3 (L): CA 51.817 51.817 52.298 -0.481 RESID 3 (L): CB 43.557 43.557 43.032 0.525 RESID 3 (L): H 8.271 8.271 8.479 -0.208 RESID 4 (P): HA 4.606 4.606 4.762 -0.156 RESID 4 (P): C 179.796 179.796 175.640 4.156 RESID 4 (P): CA 63.240 63.240 62.336 0.904 RESID 4 (P): CB 32.070 32.070 32.912 -0.842 RESID 5 (I): N 122.161 122.161 117.695 4.466 RESID 5 (I): HA 4.359 4.359 4.798 -0.439 RESID 5 (I): C 179.202 179.202 175.555 3.647 RESID 5 (I): CA 60.833 60.833 60.281 0.553 RESID 5 (I): CB 43.943 43.943 42.416 1.527 RESID 5 (I): H 8.317 8.317 7.779 0.538 RESID 6 (I): N 125.649 125.649 128.133 -2.484 RESID 6 (I): HA 4.921 4.921 4.609 0.312 RESID 6 (I): C 178.393 178.393 174.941 3.452 RESID 6 (I): CA 59.865 59.865 60.928 -1.063 RESID 6 (I): CB 40.264 40.264 39.820 0.444 RESID 6 (I): H 8.408 8.408 8.148 0.260 RESID 7 (V): N 125.741 125.741 127.174 -1.433 RESID 7 (V): HA 4.930 4.930 4.982 -0.052 RESID 7 (V): C 178.215 178.215 174.507 3.708 RESID 7 (V): CA 60.363 60.363 60.390 -0.027 RESID 7 (V): CB 34.759 34.759 35.768 -1.009 RESID 7 (V): H 9.155 9.155 8.978 0.177 RESID 8 (K): N 128.098 128.098 125.249 2.849 RESID 8 (K): HA 5.232 5.232 5.512 -0.280 RESID 8 (K): C 178.353 178.353 174.440 3.913 RESID 8 (K): CA 55.275 55.275 54.896 0.379 RESID 8 (K): CB 34.935 34.935 35.967 -1.032 RESID 8 (K): H 9.174 9.174 9.121 0.053 RESID 9 (W): N 125.952 125.952 127.764 -1.812 RESID 9 (W): HA 5.185 5.185 5.066 0.119 RESID 9 (W): C 176.432 176.432 175.850 0.582 RESID 9 (W): CA 57.734 57.734 56.439 1.295 RESID 9 (W): CB 31.561 31.561 32.558 -0.997 RESID 9 (W): H 8.844 8.844 9.096 -0.252 RESID 10 (G): N 117.044 117.044 117.252 -0.208 RESID 10 (G): CA 47.101 47.101 45.400 1.701 RESID 10 (G): H 8.683 8.683 8.948 -0.265 RESID 11 (G): N 109.364 109.364 105.708 3.656 RESID 11 (G): C 179.353 179.353 174.388 4.965 RESID 11 (G): CA 45.460 45.460 44.716 0.744 RESID 11 (G): H 8.600 8.600 8.237 0.363 RESID 12 (Q): N 119.388 119.388 121.046 -1.658 RESID 12 (Q): HA 4.483 4.483 4.253 0.230 RESID 12 (Q): C 179.098 179.098 174.986 4.112 RESID 12 (Q): CA 54.502 54.502 55.077 -0.575 RESID 12 (Q): CB 32.178 32.178 29.736 2.442 RESID 12 (Q): H 7.865 7.865 7.929 -0.064 RESID 13 (E): N 119.756 119.756 121.706 -1.950 RESID 13 (E): HA 4.880 4.880 5.152 -0.272 RESID 13 (E): C 177.641 177.641 175.498 2.143 RESID 13 (E): CA 55.655 55.655 55.284 0.371 RESID 13 (E): CB 32.306 32.306 32.074 0.232 RESID 13 (E): H 8.172 8.172 8.297 -0.125 RESID 14 (Y): N 122.812 122.812 124.486 -1.674 RESID 14 (Y): HA 4.601 4.601 4.843 -0.242 RESID 14 (Y): C 177.990 177.990 174.793 3.197 RESID 14 (Y): CA 57.246 57.246 56.794 0.452 RESID 14 (Y): CB 40.544 40.544 40.878 -0.334 RESID 14 (Y): H 9.381 9.381 9.065 0.316 RESID 15 (S): N 118.339 118.339 118.747 -0.408 RESID 15 (S): HA 4.747 4.747 5.428 -0.681 RESID 15 (S): C 178.924 178.924 173.625 5.299 RESID 15 (S): CA 58.099 58.099 57.075 1.024 RESID 15 (S): CB 63.394 63.394 65.170 -1.776 RESID 15 (S): H 8.802 8.802 8.640 0.162 RESID 16 (V): N 128.611 128.611 121.791 6.820 RESID 16 (V): HA 4.205 4.205 4.406 -0.201 RESID 16 (V): CA 62.344 62.344 60.404 1.940 RESID 16 (V): CB 32.528 32.528 34.191 -1.663 RESID 16 (V): H 9.005 9.005 8.727 0.278 RESID 17 (T): N 116.170 116.170 115.084 1.086 RESID 17 (T): HA 4.533 4.533 4.461 0.072 RESID 17 (T): C 177.649 177.649 174.118 3.531 RESID 17 (T): CA 62.331 62.331 62.189 0.142 RESID 17 (T): CB 70.040 70.040 69.134 0.906 RESID 17 (T): H 8.746 8.746 8.260 0.486 RESID 18 (T): N 107.517 107.517 114.221 -6.704 RESID 18 (T): HA 4.173 4.173 4.305 -0.132 RESID 18 (T): C 178.498 178.498 173.494 5.004 RESID 18 (T): CA 61.772 61.772 62.369 -0.597 RESID 18 (T): CB 69.121 69.121 68.982 0.139 RESID 18 (T): H 6.812 6.812 8.003 -1.191 RESID 19 (L): N 123.019 123.019 116.579 6.440 RESID 19 (L): HA 4.583 4.583 4.798 -0.215 RESID 19 (L): C 177.299 177.299 174.316 2.983 RESID 19 (L): CA 54.180 54.180 52.815 1.365 RESID 19 (L): CB 42.711 42.711 44.857 -2.146 RESID 19 (L): H 8.388 8.388 7.196 1.192 RESID 20 (S): N 117.870 117.870 113.656 4.214 RESID 20 (S): HA 4.863 4.863 5.116 -0.253 RESID 20 (S): C 177.249 177.249 175.893 1.356 RESID 20 (S): CA 56.832 56.832 56.171 0.661 RESID 20 (S): CB 67.845 67.845 66.119 1.726 RESID 20 (S): H 9.714 9.714 8.500 1.214 RESID 21 (E): N 116.130 116.130 121.681 -5.551 RESID 21 (E): HA 3.740 3.740 3.994 -0.254 RESID 21 (E): C 176.555 176.555 176.706 -0.151 RESID 21 (E): CA 59.134 59.134 59.060 0.074 RESID 21 (E): CB 30.854 30.854 29.222 1.632 RESID 21 (E): H 8.491 8.491 8.937 -0.446 RESID 22 (D): N 115.741 115.741 117.354 -1.613 RESID 22 (D): HA 4.650 4.650 4.556 0.094 RESID 22 (D): C 176.555 176.555 176.121 0.434 RESID 22 (D): CA 55.156 55.156 55.682 -0.526 RESID 22 (D): CB 42.579 42.579 40.028 2.551 RESID 22 (D): H 7.936 7.936 8.050 -0.114 RESID 23 (D): N 119.945 119.945 120.204 -0.259 RESID 23 (D): HA 4.841 4.841 4.544 0.297 RESID 23 (D): C 178.264 178.264 175.517 2.747 RESID 23 (D): CA 55.223 55.223 56.781 -1.558 RESID 23 (D): CB 42.782 42.782 41.886 0.896 RESID 23 (D): H 7.313 7.313 7.722 -0.409 RESID 24 (T): N 107.918 107.918 106.029 1.889 RESID 24 (T): HA 5.328 5.328 4.485 0.843 RESID 24 (T): C 176.363 176.363 173.917 2.446 RESID 24 (T): CA 60.989 60.989 61.383 -0.394 RESID 24 (T): CB 74.287 74.287 70.695 3.592 RESID 24 (T): H 9.630 9.630 7.623 2.007 RESID 25 (V): N 120.192 120.192 123.451 -3.259 RESID 25 (V): HA 3.334 3.334 3.716 -0.382 RESID 25 (V): C 175.092 175.092 177.107 -2.015 RESID 25 (V): CA 67.626 67.626 67.022 0.604 RESID 25 (V): CB 32.149 32.149 31.783 0.366 RESID 25 (V): H 8.260 8.260 8.922 -0.662 RESID 26 (L): N 119.941 119.941 119.306 0.635 RESID 26 (L): HA 3.872 3.872 4.015 -0.143 RESID 26 (L): C 174.996 174.996 178.687 -3.691 RESID 26 (L): CA 58.592 58.592 58.353 0.239 RESID 26 (L): CB 41.716 41.716 41.385 0.331 RESID 26 (L): H 8.523 8.523 8.345 0.178 RESID 27 (D): N 118.322 118.322 119.908 -1.586 RESID 27 (D): HA 4.273 4.273 4.445 -0.172 RESID 27 (D): CA 58.663 58.663 56.845 1.818 RESID 27 (D): CB 40.931 40.931 41.009 -0.078 RESID 27 (D): H 7.581 7.581 8.112 -0.531 RESID 28 (L): N 122.021 122.021 121.419 0.602 RESID 28 (L): HA 4.083 4.083 4.188 -0.104 RESID 28 (L): C 175.514 175.514 178.550 -3.036 RESID 28 (L): CA 58.772 58.772 57.838 0.934 RESID 28 (L): CB 41.225 41.225 42.278 -1.053 RESID 28 (L): H 7.837 7.837 8.020 -0.183 RESID 29 (K): N 119.086 119.086 119.193 -0.107 RESID 29 (K): HA 4.520 4.520 3.885 0.635 RESID 29 (K): C 172.261 172.261 178.720 -6.459 RESID 29 (K): CA 59.787 59.787 59.879 -0.092 RESID 29 (K): CB 34.297 34.297 31.826 2.471 RESID 29 (K): H 8.467 8.467 8.716 -0.249 RESID 30 (Q): N 119.268 119.268 118.331 0.937 RESID 30 (Q): HA 3.932 3.932 4.019 -0.087 RESID 30 (Q): C 174.240 174.240 178.411 -4.171 RESID 30 (Q): CA 59.663 59.663 58.508 1.155 RESID 30 (Q): CB 27.806 27.806 28.044 -0.239 RESID 30 (Q): H 9.049 9.049 7.834 1.215 RESID 31 (F): N 121.690 121.690 120.873 0.817 RESID 31 (F): HA 4.218 4.218 4.216 0.002 RESID 31 (F): C 173.970 173.970 177.501 -3.531 RESID 31 (F): CA 61.967 61.967 61.100 0.867 RESID 31 (F): CB 39.374 39.374 39.399 -0.025 RESID 31 (F): H 8.039 8.039 7.806 0.233 RESID 32 (L): N 118.232 118.232 117.346 0.886 RESID 32 (L): HA 3.637 3.637 3.964 -0.327 RESID 32 (L): C 172.367 172.367 178.188 -5.821 RESID 32 (L): CA 57.708 57.708 57.881 -0.173 RESID 32 (L): CB 41.270 41.270 40.843 0.427 RESID 32 (L): H 8.776 8.776 8.200 0.576 RESID 33 (K): N 125.920 125.920 119.412 6.508 RESID 33 (K): HA 3.802 3.802 4.045 -0.243 RESID 33 (K): C 173.820 173.820 178.661 -4.841 RESID 33 (K): CA 60.116 60.116 58.452 1.664 RESID 33 (K): CB 31.701 31.701 31.234 0.467 RESID 33 (K): H 8.237 8.237 8.478 -0.241 RESID 34 (T): N 114.544 114.544 113.880 0.664 RESID 34 (T): HA 3.773 3.773 4.063 -0.290 RESID 34 (T): C 177.649 177.649 175.302 2.347 RESID 34 (T): CA 65.749 65.749 64.427 1.322 RESID 34 (T): CB 68.620 68.620 68.488 0.132 RESID 34 (T): H 7.281 7.281 7.438 -0.157 RESID 35 (L): N 117.590 117.590 118.957 -1.367 RESID 35 (L): HA 4.018 4.018 4.299 -0.281 RESID 35 (L): C 175.105 175.105 177.663 -2.558 RESID 35 (L): CA 57.015 57.015 55.991 1.024 RESID 35 (L): CB 44.003 44.003 42.303 1.700 RESID 35 (L): H 6.752 6.752 7.296 -0.544 RESID 36 (T): N 104.865 104.865 108.943 -4.078 RESID 36 (T): HA 3.967 3.967 4.332 -0.365 RESID 36 (T): C 178.094 178.094 176.184 1.910 RESID 36 (T): CA 62.756 62.756 61.577 1.179 RESID 36 (T): CB 72.343 72.343 70.698 1.645 RESID 36 (T): H 7.675 7.675 7.736 -0.061 RESID 37 (G): N 109.795 109.795 110.386 -0.591 RESID 37 (G): C 179.368 179.368 173.241 6.127 RESID 37 (G): CA 45.559 45.559 46.013 -0.454 RESID 37 (G): H 7.971 7.971 8.421 -0.450 RESID 38 (V): N 122.557 122.557 122.241 0.316 RESID 38 (V): HA 3.638 3.638 4.317 -0.679 RESID 38 (V): C 177.289 177.289 174.231 3.058 RESID 38 (V): CA 62.437 62.437 60.319 2.118 RESID 38 (V): CB 31.390 31.390 33.513 -2.123 RESID 38 (V): H 7.533 7.533 7.113 0.420 RESID 39 (L): N 127.828 127.828 124.072 3.756 RESID 39 (L): HA 3.994 3.994 4.886 -0.892 RESID 39 (L): CA 54.437 54.437 50.827 3.610 RESID 39 (L): CB 40.557 40.557 40.316 0.241 RESID 39 (L): H 8.634 8.634 8.246 0.388 RESID 40 (P): HA 3.839 3.839 4.573 -0.734 RESID 40 (P): C 174.857 174.857 177.343 -2.486 RESID 40 (P): CA 66.989 66.989 64.638 2.351 RESID 40 (P): CB 32.322 32.322 31.930 0.392 RESID 41 (E): N 114.752 114.752 115.461 -0.709 RESID 41 (E): HA 4.071 4.071 4.101 -0.030 RESID 41 (E): C 176.350 176.350 177.474 -1.124 RESID 41 (E): CA 58.938 58.938 57.991 0.947 RESID 41 (E): CB 28.824 28.824 29.071 -0.247 RESID 41 (E): H 9.746 9.746 8.700 1.046 RESID 42 (R): N 118.145 118.145 116.958 1.187 RESID 42 (R): HA 4.315 4.315 4.424 -0.109 RESID 42 (R): C 177.731 177.731 176.493 1.238 RESID 42 (R): CA 55.448 55.448 56.762 -1.314 RESID 42 (R): CB 31.105 31.105 31.951 -0.846 RESID 42 (R): H 7.938 7.938 7.537 0.401 RESID 43 (Q): N 118.250 118.250 116.014 2.236 RESID 43 (Q): HA 4.251 4.251 4.624 -0.373 RESID 43 (Q): C 176.186 176.186 173.940 2.246 RESID 43 (Q): CA 56.537 56.537 54.271 2.266 RESID 43 (Q): CB 30.992 30.992 32.117 -1.125 RESID 43 (Q): H 7.034 7.034 7.608 -0.574 RESID 44 (K): N 122.693 122.693 118.675 4.018 RESID 44 (K): HA 4.464 4.464 4.700 -0.236 RESID 44 (K): C 178.040 178.040 174.487 3.553 RESID 44 (K): CA 55.552 55.552 54.754 0.798 RESID 44 (K): CB 34.325 34.325 35.020 -0.695 RESID 44 (K): H 8.806 8.806 8.095 0.711 RESID 45 (L): N 124.806 124.806 122.893 1.913 RESID 45 (L): HA 4.943 4.943 4.796 0.147 RESID 45 (L): C 176.506 176.506 177.781 -1.275 RESID 45 (L): CA 53.542 53.542 53.449 0.093 RESID 45 (L): CB 41.821 41.821 43.325 -1.504 RESID 45 (L): H 8.704 8.704 8.614 0.090 RESID 46 (L): N 124.709 124.709 124.576 0.133 RESID 46 (L): HA 4.358 4.358 3.962 0.396 RESID 46 (L): C 175.289 175.289 176.974 -1.685 RESID 46 (L): CA 55.759 55.759 57.041 -1.282 RESID 46 (L): CB 42.526 42.526 42.092 0.434 RESID 46 (L): H 8.751 8.751 8.531 0.220 RESID 47 (G): N 109.276 109.276 112.478 -3.202 RESID 47 (G): C 179.057 179.057 172.572 6.485 RESID 47 (G): CA 45.560 45.560 45.401 0.159 RESID 47 (G): H 8.300 8.300 8.406 -0.106 RESID 48 (L): N 119.707 119.707 119.777 -0.070 RESID 48 (L): HA 4.590 4.590 4.574 0.016 RESID 48 (L): C 177.598 177.598 174.613 2.985 RESID 48 (L): CA 53.945 53.945 54.642 -0.697 RESID 48 (L): CB 41.414 41.414 45.680 -4.266 RESID 48 (L): H 7.581 7.581 8.276 -0.695 RESID 49 (K): N 124.527 124.527 120.024 4.503 RESID 49 (K): HA 4.852 4.852 4.867 -0.015 RESID 49 (K): C 178.059 178.059 175.064 2.995 RESID 49 (K): CA 55.663 55.663 54.764 0.899 RESID 49 (K): CB 37.581 37.581 33.990 3.591 RESID 49 (K): H 8.606 8.606 8.165 0.441 RESID 50 (V): N 119.184 119.184 122.168 -2.984 RESID 50 (V): HA 4.113 4.113 4.374 -0.261 RESID 50 (V): CA 61.865 61.865 60.589 1.276 RESID 50 (V): CB 34.734 34.734 33.577 1.157 RESID 50 (V): H 8.799 8.799 8.485 0.314 RESID 51 (K): N 127.069 127.069 127.165 -0.096 RESID 51 (K): HA 3.824 3.824 3.999 -0.175 RESID 51 (K): C 176.418 176.418 176.255 0.163 RESID 51 (K): CA 57.407 57.407 56.938 0.469 RESID 51 (K): CB 30.655 30.655 30.401 0.254 RESID 51 (K): H 9.451 9.451 9.218 0.233 RESID 52 (G): N 102.671 102.671 103.478 -0.807 RESID 52 (G): C 179.392 179.392 174.052 5.340 RESID 52 (G): CA 45.810 45.810 45.033 0.777 RESID 52 (G): H 8.512 8.512 8.188 0.324 RESID 53 (K): N 121.307 121.307 121.737 -0.430 RESID 53 (K): HA 4.829 4.829 4.689 0.140 RESID 53 (K): CA 53.616 53.616 53.142 0.474 RESID 53 (K): CB 33.940 33.940 33.221 0.719 RESID 53 (K): H 7.781 7.781 7.864 -0.083 RESID 54 (P): HA 4.376 4.376 4.382 -0.006 RESID 54 (P): C 175.954 175.954 176.085 -0.131 RESID 54 (P): CA 63.817 63.817 62.714 1.103 RESID 54 (P): CB 32.151 32.151 29.893 2.258 RESID 55 (A): N 125.654 125.654 123.027 2.627 RESID 55 (A): HA 4.138 4.138 3.905 0.233 RESID 55 (A): C 175.977 175.977 177.024 -1.047 RESID 55 (A): CA 52.664 52.664 52.610 0.054 RESID 55 (A): CB 20.044 20.044 18.230 1.813 RESID 55 (A): H 8.114 8.114 8.182 -0.068 RESID 56 (E): N 122.313 122.313 121.072 1.241 RESID 56 (E): HA 4.215 4.215 4.078 0.137 RESID 56 (E): C 176.924 176.924 177.907 -0.983 RESID 56 (E): CA 56.089 56.089 56.129 -0.040 RESID 56 (E): CB 31.086 31.086 30.366 0.720 RESID 56 (E): H 8.179 8.179 8.359 -0.180 RESID 57 (N): N 115.140 115.140 118.937 -3.797 RESID 57 (N): HA 4.229 4.229 4.438 -0.209 RESID 57 (N): C 177.457 177.457 176.128 1.329 RESID 57 (N): CA 55.199 55.199 56.416 -1.217 RESID 57 (N): CB 39.227 39.227 38.581 0.646 RESID 57 (N): H 8.504 8.504 8.769 -0.265 RESID 58 (D): N 112.832 112.832 116.600 -3.768 RESID 58 (D): HA 4.488 4.488 4.548 -0.060 RESID 58 (D): C 177.255 177.255 175.789 1.466 RESID 58 (D): CA 53.608 53.608 54.811 -1.203 RESID 58 (D): CB 40.304 40.304 40.312 -0.008 RESID 58 (D): H 8.198 8.198 8.465 -0.267 RESID 59 (V): N 122.073 122.073 120.845 1.228 RESID 59 (V): HA 3.593 3.593 3.937 -0.344 RESID 59 (V): C 177.321 177.321 176.070 1.251 RESID 59 (V): CA 63.840 63.840 62.170 1.670 RESID 59 (V): CB 32.322 32.322 32.186 0.136 RESID 59 (V): H 7.353 7.353 7.242 0.111 RESID 60 (K): N 125.064 125.064 126.507 -1.443 RESID 60 (K): HA 4.447 4.447 4.112 0.335 RESID 60 (K): C 174.649 174.649 177.166 -2.517 RESID 60 (K): CA 56.185 56.185 56.884 -0.699 RESID 60 (K): CB 33.105 33.105 32.630 0.475 RESID 60 (K): H 8.339 8.339 8.404 -0.065 RESID 61 (L): N 121.612 121.612 121.228 0.384 RESID 61 (L): HA 3.776 3.776 4.231 -0.455 RESID 61 (L): C 171.906 171.906 179.120 -7.214 RESID 61 (L): CA 57.987 57.987 57.031 0.956 RESID 61 (L): CB 40.832 40.832 40.969 -0.137 RESID 61 (L): H 9.423 9.423 8.466 0.957 RESID 62 (G): N 104.008 104.008 105.062 -1.054 RESID 62 (G): C 177.869 177.869 175.061 2.808 RESID 62 (G): CA 46.772 46.772 46.795 -0.023 RESID 62 (G): H 9.107 9.107 7.643 1.464 RESID 63 (A): N 122.025 122.025 123.417 -1.392 RESID 63 (A): HA 4.273 4.273 4.112 0.161 RESID 63 (A): C 174.499 174.499 178.176 -3.677 RESID 63 (A): CA 53.421 53.421 54.256 -0.835 RESID 63 (A): CB 18.816 18.816 18.855 -0.039 RESID 63 (A): H 7.755 7.755 8.058 -0.303 RESID 64 (L): N 115.454 115.454 113.856 1.598 RESID 64 (L): HA 4.068 4.068 4.534 -0.466 RESID 64 (L): C 177.197 177.197 177.705 -0.508 RESID 64 (L): CA 55.567 55.567 55.354 0.213 RESID 64 (L): CB 42.136 42.136 42.336 -0.200 RESID 64 (L): H 7.214 7.214 7.496 -0.282 RESID 65 (K): N 114.830 114.830 118.599 -3.769 RESID 65 (K): HA 3.838 3.838 4.063 -0.225 RESID 65 (K): C 177.061 177.061 176.895 0.166 RESID 65 (K): CA 56.737 56.737 58.678 -1.940 RESID 65 (K): CB 29.307 29.307 33.004 -3.697 RESID 65 (K): H 7.642 7.642 7.979 -0.337 RESID 66 (L): N 119.305 119.305 111.226 8.079 RESID 66 (L): HA 4.163 4.163 4.544 -0.381 RESID 66 (L): C 175.393 175.393 175.799 -0.406 RESID 66 (L): CA 54.847 54.847 54.576 0.271 RESID 66 (L): CB 42.712 42.712 42.523 0.189 RESID 66 (L): H 8.516 8.516 7.487 1.030 RESID 67 (K): N 121.480 121.480 120.607 0.873 RESID 67 (K): HA 4.497 4.497 4.611 -0.114 RESID 67 (K): CA 54.152 54.152 55.938 -1.786 RESID 67 (K): CB 31.999 31.999 31.547 0.452 RESID 67 (K): H 7.955 7.955 8.381 -0.426 RESID 68 (P): HA 4.169 4.169 4.327 -0.158 RESID 68 (P): C 176.609 176.609 177.691 -1.082 RESID 68 (P): CA 64.389 64.389 65.508 -1.119 RESID 68 (P): CB 32.214 32.214 32.110 0.104 RESID 69 (N): N 115.414 115.414 116.663 -1.249 RESID 69 (N): HA 3.962 3.962 4.523 -0.561 RESID 69 (N): C 178.824 178.824 175.957 2.867 RESID 69 (N): CA 55.021 55.021 54.727 0.294 RESID 69 (N): CB 37.047 37.047 37.490 -0.443 RESID 69 (N): H 8.966 8.966 8.651 0.315 RESID 70 (T): N 115.426 115.426 116.810 -1.384 RESID 70 (T): HA 3.949 3.949 4.395 -0.446 RESID 70 (T): C 180.592 180.592 173.698 6.894 RESID 70 (T): CA 65.247 65.247 63.349 1.898 RESID 70 (T): CB 70.132 70.132 69.710 0.422 RESID 70 (T): H 7.712 7.712 7.547 0.165 RESID 71 (K): N 124.603 124.603 123.577 1.026 RESID 71 (K): HA 5.179 5.179 4.981 0.198 RESID 71 (K): C 177.157 177.157 176.358 0.799 RESID 71 (K): CA 55.340 55.340 55.475 -0.135 RESID 71 (K): CB 33.729 33.729 33.803 -0.074 RESID 71 (K): H 8.284 8.284 8.286 -0.002 RESID 72 (I): N 123.505 123.505 119.708 3.797 RESID 72 (I): HA 4.511 4.511 4.539 -0.028 RESID 72 (I): C 178.360 178.360 174.911 3.449 RESID 72 (I): CA 59.636 59.636 59.473 0.163 RESID 72 (I): CB 40.827 40.827 41.143 -0.316 RESID 72 (I): H 9.142 9.142 9.095 0.047 RESID 73 (M): N 123.090 123.090 121.308 1.782 RESID 73 (M): HA 5.122 5.122 4.938 0.184 RESID 73 (M): C 179.095 179.095 175.254 3.841 RESID 73 (M): CA 54.949 54.949 54.808 0.141 RESID 73 (M): CB 35.143 35.143 35.589 -0.446 RESID 73 (M): H 8.556 8.556 8.675 -0.119 RESID 74 (M): N 124.481 124.481 121.915 2.566 RESID 74 (M): HA 5.288 5.288 4.694 0.594 RESID 74 (M): C 178.476 178.476 175.254 3.222 RESID 74 (M): CA 54.862 54.862 55.208 -0.346 RESID 74 (M): CB 36.294 36.294 34.353 1.941 RESID 74 (M): H 8.924 8.924 8.891 0.033 RESID 75 (M): N 123.963 123.963 124.870 -0.907 RESID 75 (M): HA 5.093 5.093 4.840 0.253 RESID 75 (M): C 177.842 177.842 174.828 3.014 RESID 75 (M): CA 54.265 54.265 54.450 -0.185 RESID 75 (M): CB 35.566 35.566 33.074 2.492 RESID 75 (M): H 9.112 9.112 8.129 0.983 RESID 76 (G): N 109.773 109.773 111.051 -1.278 RESID 76 (G): C 180.165 180.165 172.555 7.610 RESID 76 (G): CA 45.901 45.901 45.472 0.429 RESID 76 (G): H 8.711 8.711 8.306 0.405 RESID 77 (T): N 113.345 113.345 113.579 -0.234 RESID 77 (T): HA 4.787 4.787 4.854 -0.067 RESID 77 (T): C 178.955 178.955 173.414 5.541 RESID 77 (T): CA 60.728 60.728 60.380 0.348 RESID 77 (T): CB 71.481 71.481 71.180 0.301 RESID 77 (T): H 8.280 8.280 8.017 0.263 RESID 78 (R): N 122.844 122.844 121.438 1.406 RESID 78 (R): HA 4.148 4.148 4.518 -0.370 RESID 78 (R): C 177.011 177.011 175.551 1.460 RESID 78 (R): CA 56.881 56.881 54.454 2.427 RESID 78 (R): CB 31.607 31.607 31.363 0.244 RESID 78 (R): H 8.852 8.852 8.669 0.183 RESID 79 (E): N 122.181 122.181 120.477 1.704 RESID 79 (E): HA 4.206 4.206 4.460 -0.254 RESID 79 (E): C 176.784 176.784 175.936 0.848 RESID 79 (E): CA 57.007 57.007 55.312 1.695 RESID 79 (E): CB 30.764 30.764 30.936 -0.172 RESID 79 (E): H 8.300 8.300 8.493 -0.193 RESID 80 (E): N 126.965 126.965 122.194 4.771 RESID 80 (E): HA 4.049 4.049 4.461 -0.412 RESID 80 (E): CA 58.328 58.328 56.276 2.052 RESID 80 (E): CB 31.287 31.287 29.565 1.722 RESID 80 (E): H 8.015 8.015 8.531 -0.516 N HA C CA CB H RESID 3 (L): -2.710 -0.023 ----- -0.481 0.525 -0.208 RESID 4 (P): ----- -0.156 4.156 0.904 -0.842 ----- RESID 5 (I): 4.466 -0.439 3.647 0.553 1.527 0.538 RESID 6 (I): -2.484 0.312 3.452 -1.063 0.444 0.260 RESID 7 (V): -1.433 -0.052 3.708 -0.027 -1.009 0.177 RESID 8 (K): 2.849 -0.280 3.913 0.379 -1.032 0.053 RESID 9 (W): -1.812 0.119 0.582 1.295 -0.997 -0.252 RESID 10 (G): -0.208 ----- ----- 1.701 ----- -0.265 RESID 11 (G): 3.656 ----- 4.965 0.744 ----- 0.363 RESID 12 (Q): -1.658 0.230 4.112 -0.575 2.442 -0.064 RESID 13 (E): -1.950 -0.272 2.143 0.371 0.232 -0.125 RESID 14 (Y): -1.674 -0.242 3.197 0.452 -0.334 0.316 RESID 15 (S): -0.408 -0.681 5.299 1.024 -1.776 0.162 RESID 16 (V): 6.820 -0.201 ----- 1.940 -1.663 0.278 RESID 17 (T): 1.086 0.072 3.531 0.142 0.906 0.486 RESID 18 (T): -6.704 -0.132 5.004 -0.597 0.139 -1.191 RESID 19 (L): 6.440 -0.215 2.983 1.365 -2.146 1.192 RESID 20 (S): 4.214 -0.253 1.356 0.661 1.726 1.214 RESID 21 (E): -5.551 -0.254 -0.151 0.074 1.632 -0.446 RESID 22 (D): -1.613 0.094 0.434 -0.526 2.551 -0.114 RESID 23 (D): -0.259 0.297 2.747 -1.558 0.896 -0.409 RESID 24 (T): 1.889 0.843 2.446 -0.394 3.592 2.007 RESID 25 (V): -3.259 -0.382 -2.015 0.604 0.366 -0.662 RESID 26 (L): 0.635 -0.143 -3.691 0.239 0.331 0.178 RESID 27 (D): -1.586 -0.172 ----- 1.818 -0.078 -0.531 RESID 28 (L): 0.602 -0.104 -3.036 0.934 -1.053 -0.183 RESID 29 (K): -0.107 0.635 -6.459 -0.092 2.471 -0.249 RESID 30 (Q): 0.937 -0.087 -4.171 1.155 -0.239 1.215 RESID 31 (F): 0.817 0.002 -3.531 0.867 -0.025 0.233 RESID 32 (L): 0.886 -0.327 -5.821 -0.173 0.427 0.576 RESID 33 (K): 6.508 -0.243 -4.841 1.664 0.467 -0.241 RESID 34 (T): 0.664 -0.290 2.347 1.322 0.132 -0.157 RESID 35 (L): -1.367 -0.281 -2.558 1.024 1.700 -0.544 RESID 36 (T): -4.078 -0.365 1.910 1.179 1.645 -0.061 RESID 37 (G): -0.591 ----- 6.127 -0.454 ----- -0.450 RESID 38 (V): 0.316 -0.679 3.058 2.118 -2.123 0.420 RESID 39 (L): 3.756 -0.892 ----- 3.610 0.241 0.388 RESID 40 (P): ----- -0.734 -2.486 2.351 0.392 ----- RESID 41 (E): -0.709 -0.030 -1.124 0.947 -0.247 1.046 RESID 42 (R): 1.187 -0.109 1.238 -1.314 -0.846 0.401 RESID 43 (Q): 2.236 -0.373 2.246 2.266 -1.125 -0.574 RESID 44 (K): 4.018 -0.236 3.553 0.798 -0.695 0.711 RESID 45 (L): 1.913 0.147 -1.275 0.093 -1.504 0.090 RESID 46 (L): 0.133 0.396 -1.685 -1.282 0.434 0.220 RESID 47 (G): -3.202 ----- 6.485 0.159 ----- -0.106 RESID 48 (L): -0.070 0.016 2.985 -0.697 -4.266 -0.695 RESID 49 (K): 4.503 -0.015 2.995 0.899 3.591 0.441 RESID 50 (V): -2.984 -0.261 ----- 1.276 1.157 0.314 RESID 51 (K): -0.096 -0.175 0.163 0.469 0.254 0.233 RESID 52 (G): -0.807 ----- 5.340 0.777 ----- 0.324 RESID 53 (K): -0.430 0.140 ----- 0.474 0.719 -0.083 RESID 54 (P): ----- -0.006 -0.131 1.103 2.258 ----- RESID 55 (A): 2.627 0.233 -1.047 0.054 1.813 -0.068 RESID 56 (E): 1.241 0.137 -0.983 -0.040 0.720 -0.180 RESID 57 (N): -3.797 -0.209 1.329 -1.217 0.646 -0.265 RESID 58 (D): -3.768 -0.060 1.466 -1.203 -0.008 -0.267 RESID 59 (V): 1.228 -0.344 1.251 1.670 0.136 0.111 RESID 60 (K): -1.443 0.335 -2.517 -0.699 0.475 -0.065 RESID 61 (L): 0.384 -0.455 -7.214 0.956 -0.137 0.957 RESID 62 (G): -1.054 ----- 2.808 -0.023 ----- 1.464 RESID 63 (A): -1.392 0.161 -3.677 -0.835 -0.039 -0.303 RESID 64 (L): 1.598 -0.466 -0.508 0.213 -0.200 -0.282 RESID 65 (K): -3.769 -0.225 0.166 -1.940 -3.697 -0.337 RESID 66 (L): 8.079 -0.381 -0.406 0.271 0.189 1.030 RESID 67 (K): 0.873 -0.114 ----- -1.786 0.452 -0.426 RESID 68 (P): ----- -0.158 -1.082 -1.119 0.104 ----- RESID 69 (N): -1.249 -0.561 2.867 0.294 -0.443 0.315 RESID 70 (T): -1.384 -0.446 6.894 1.898 0.422 0.165 RESID 71 (K): 1.026 0.198 0.799 -0.135 -0.074 -0.002 RESID 72 (I): 3.797 -0.028 3.449 0.163 -0.316 0.047 RESID 73 (M): 1.782 0.184 3.841 0.141 -0.446 -0.119 RESID 74 (M): 2.566 0.594 3.222 -0.346 1.941 0.033 RESID 75 (M): -0.907 0.253 3.014 -0.185 2.492 0.983 RESID 76 (G): -1.278 ----- 7.610 0.429 ----- 0.405 RESID 77 (T): -0.234 -0.067 5.541 0.348 0.301 0.263 RESID 78 (R): 1.406 -0.370 1.460 2.427 0.244 0.183 RESID 79 (E): 1.704 -0.254 0.848 1.695 -0.172 -0.193 RESID 80 (E): 4.771 -0.412 ----- 2.052 1.722 -0.516 DATA CS_STAT_INFO N RMS: 2.836 ppm Count: 75 Average Difference: -0.339 +/- 2.835 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 86 Average Difference: 0.071 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 3.463 ppm Count: 70 Average Difference: -1.170 +/- 3.283 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 79 Average Difference: -0.448 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 72 Average Difference: -0.243 +/- 1.401 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 75 Average Difference: -0.120 +/- 0.545 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 125.083 0.931 RESID 2 (A): HA 4.033 4.033 4.628 -0.595 RESID 2 (A): C 176.202 176.202 176.065 0.137 RESID 2 (A): CA 53.215 53.215 51.320 1.895 RESID 2 (A): CB 19.376 19.376 19.785 -0.409 RESID 2 (A): H 8.410 8.410 8.482 -0.072 RESID 3 (L): N 123.255 123.255 124.708 -1.453 RESID 3 (L): HA 4.646 4.646 4.636 0.010 RESID 3 (L): CA 51.817 51.817 51.723 0.094 RESID 3 (L): CB 43.557 43.557 42.848 0.709 RESID 3 (L): H 8.271 8.271 8.546 -0.276 RESID 4 (P): HA 4.606 4.606 4.743 -0.137 RESID 4 (P): C 179.796 179.796 175.583 4.213 RESID 4 (P): CA 63.240 63.240 62.319 0.921 RESID 4 (P): CB 32.070 32.070 32.880 -0.810 RESID 5 (I): N 122.161 122.161 117.610 4.551 RESID 5 (I): HA 4.359 4.359 4.793 -0.434 RESID 5 (I): C 179.202 179.202 175.640 3.562 RESID 5 (I): CA 60.833 60.833 60.166 0.667 RESID 5 (I): CB 43.943 43.943 42.511 1.433 RESID 5 (I): H 8.317 8.317 7.780 0.537 RESID 6 (I): N 125.649 125.649 127.543 -1.894 RESID 6 (I): HA 4.921 4.921 4.560 0.361 RESID 6 (I): C 178.393 178.393 174.672 3.721 RESID 6 (I): CA 59.865 59.865 61.058 -1.193 RESID 6 (I): CB 40.264 40.264 39.922 0.342 RESID 6 (I): H 8.408 8.408 8.222 0.186 RESID 7 (V): N 125.741 125.741 127.350 -1.609 RESID 7 (V): HA 4.930 4.930 4.836 0.094 RESID 7 (V): C 178.215 178.215 173.965 4.250 RESID 7 (V): CA 60.363 60.363 60.306 0.056 RESID 7 (V): CB 34.759 34.759 36.288 -1.529 RESID 7 (V): H 9.155 9.155 9.004 0.151 RESID 8 (K): N 128.098 128.098 127.983 0.115 RESID 8 (K): HA 5.232 5.232 5.458 -0.226 RESID 8 (K): C 178.353 178.353 174.327 4.026 RESID 8 (K): CA 55.275 55.275 54.937 0.338 RESID 8 (K): CB 34.935 34.935 35.640 -0.705 RESID 8 (K): H 9.174 9.174 8.872 0.302 RESID 9 (W): N 125.952 125.952 128.014 -2.062 RESID 9 (W): HA 5.185 5.185 5.123 0.062 RESID 9 (W): C 176.432 176.432 175.619 0.813 RESID 9 (W): CA 57.734 57.734 56.671 1.063 RESID 9 (W): CB 31.561 31.561 33.185 -1.624 RESID 9 (W): H 8.844 8.844 9.251 -0.407 RESID 10 (G): N 117.044 117.044 114.258 2.786 RESID 10 (G): CA 47.101 47.101 45.528 1.573 RESID 10 (G): H 8.683 8.683 8.593 0.090 RESID 11 (G): N 109.364 109.364 105.558 3.806 RESID 11 (G): C 179.353 179.353 174.825 4.528 RESID 11 (G): CA 45.460 45.460 44.962 0.498 RESID 11 (G): H 8.600 8.600 8.349 0.251 RESID 12 (Q): N 119.388 119.388 120.234 -0.846 RESID 12 (Q): HA 4.483 4.483 4.224 0.259 RESID 12 (Q): C 179.098 179.098 174.683 4.415 RESID 12 (Q): CA 54.502 54.502 55.232 -0.730 RESID 12 (Q): CB 32.178 32.178 29.937 2.241 RESID 12 (Q): H 7.865 7.865 7.941 -0.076 RESID 13 (E): N 119.756 119.756 121.677 -1.921 RESID 13 (E): HA 4.880 4.880 5.309 -0.429 RESID 13 (E): C 177.641 177.641 175.240 2.401 RESID 13 (E): CA 55.655 55.655 54.665 0.990 RESID 13 (E): CB 32.306 32.306 32.475 -0.169 RESID 13 (E): H 8.172 8.172 8.212 -0.040 RESID 14 (Y): N 122.812 122.812 124.036 -1.224 RESID 14 (Y): HA 4.601 4.601 4.774 -0.173 RESID 14 (Y): C 177.990 177.990 174.892 3.098 RESID 14 (Y): CA 57.246 57.246 56.748 0.498 RESID 14 (Y): CB 40.544 40.544 41.293 -0.749 RESID 14 (Y): H 9.381 9.381 8.996 0.385 RESID 15 (S): N 118.339 118.339 118.879 -0.540 RESID 15 (S): HA 4.747 4.747 5.270 -0.523 RESID 15 (S): C 178.924 178.924 173.973 4.951 RESID 15 (S): CA 58.099 58.099 57.182 0.917 RESID 15 (S): CB 63.394 63.394 64.994 -1.600 RESID 15 (S): H 8.802 8.802 8.755 0.047 RESID 16 (V): N 128.611 128.611 120.288 8.323 RESID 16 (V): HA 4.205 4.205 4.395 -0.190 RESID 16 (V): CA 62.344 62.344 60.632 1.712 RESID 16 (V): CB 32.528 32.528 33.699 -1.171 RESID 16 (V): H 9.005 9.005 8.496 0.509 RESID 17 (T): N 116.170 116.170 115.243 0.927 RESID 17 (T): HA 4.533 4.533 4.485 0.048 RESID 17 (T): C 177.649 177.649 173.922 3.727 RESID 17 (T): CA 62.331 62.331 62.036 0.295 RESID 17 (T): CB 70.040 70.040 68.855 1.185 RESID 17 (T): H 8.746 8.746 8.240 0.506 RESID 18 (T): N 107.517 107.517 114.177 -6.660 RESID 18 (T): HA 4.173 4.173 4.322 -0.149 RESID 18 (T): C 178.498 178.498 173.499 4.999 RESID 18 (T): CA 61.772 61.772 62.384 -0.612 RESID 18 (T): CB 69.121 69.121 69.047 0.074 RESID 18 (T): H 6.812 6.812 8.050 -1.238 RESID 19 (L): N 123.019 123.019 117.519 5.500 RESID 19 (L): HA 4.583 4.583 4.709 -0.126 RESID 19 (L): C 177.299 177.299 174.705 2.594 RESID 19 (L): CA 54.180 54.180 52.646 1.534 RESID 19 (L): CB 42.711 42.711 44.751 -2.040 RESID 19 (L): H 8.388 8.388 7.177 1.211 RESID 20 (S): N 117.870 117.870 113.185 4.685 RESID 20 (S): HA 4.863 4.863 5.086 -0.223 RESID 20 (S): C 177.249 177.249 175.636 1.613 RESID 20 (S): CA 56.832 56.832 56.203 0.629 RESID 20 (S): CB 67.845 67.845 66.720 1.125 RESID 20 (S): H 9.714 9.714 8.076 1.638 RESID 21 (E): N 116.130 116.130 122.773 -6.643 RESID 21 (E): HA 3.740 3.740 3.896 -0.156 RESID 21 (E): C 176.555 176.555 176.347 0.208 RESID 21 (E): CA 59.134 59.134 59.729 -0.595 RESID 21 (E): CB 30.854 30.854 29.238 1.616 RESID 21 (E): H 8.491 8.491 8.992 -0.501 RESID 22 (D): N 115.741 115.741 114.881 0.860 RESID 22 (D): HA 4.650 4.650 4.497 0.153 RESID 22 (D): C 176.555 176.555 176.390 0.165 RESID 22 (D): CA 55.156 55.156 54.554 0.602 RESID 22 (D): CB 42.579 42.579 40.052 2.527 RESID 22 (D): H 7.936 7.936 7.709 0.227 RESID 23 (D): N 119.945 119.945 120.797 -0.852 RESID 23 (D): HA 4.841 4.841 4.589 0.252 RESID 23 (D): C 178.264 178.264 175.620 2.644 RESID 23 (D): CA 55.223 55.223 56.127 -0.904 RESID 23 (D): CB 42.782 42.782 43.028 -0.246 RESID 23 (D): H 7.313 7.313 8.157 -0.844 RESID 24 (T): N 107.918 107.918 106.594 1.324 RESID 24 (T): HA 5.328 5.328 4.463 0.865 RESID 24 (T): C 176.363 176.363 174.165 2.198 RESID 24 (T): CA 60.989 60.989 61.522 -0.533 RESID 24 (T): CB 74.287 74.287 71.135 3.152 RESID 24 (T): H 9.630 9.630 7.490 2.140 RESID 25 (V): N 120.192 120.192 123.347 -3.155 RESID 25 (V): HA 3.334 3.334 3.734 -0.400 RESID 25 (V): C 175.092 175.092 177.404 -2.312 RESID 25 (V): CA 67.626 67.626 66.903 0.723 RESID 25 (V): CB 32.149 32.149 31.823 0.326 RESID 25 (V): H 8.260 8.260 8.998 -0.738 RESID 26 (L): N 119.941 119.941 118.891 1.050 RESID 26 (L): HA 3.872 3.872 4.025 -0.153 RESID 26 (L): C 174.996 174.996 178.245 -3.249 RESID 26 (L): CA 58.592 58.592 58.287 0.305 RESID 26 (L): CB 41.716 41.716 41.196 0.520 RESID 26 (L): H 8.523 8.523 8.352 0.171 RESID 27 (D): N 118.322 118.322 119.753 -1.431 RESID 27 (D): HA 4.273 4.273 4.441 -0.168 RESID 27 (D): CA 58.663 58.663 57.023 1.640 RESID 27 (D): CB 40.931 40.931 40.970 -0.039 RESID 27 (D): H 7.581 7.581 8.113 -0.532 RESID 28 (L): N 122.021 122.021 121.300 0.721 RESID 28 (L): HA 4.083 4.083 4.158 -0.075 RESID 28 (L): C 175.514 175.514 178.657 -3.143 RESID 28 (L): CA 58.772 58.772 57.753 1.019 RESID 28 (L): CB 41.225 41.225 42.275 -1.050 RESID 28 (L): H 7.837 7.837 7.932 -0.095 RESID 29 (K): N 119.086 119.086 119.250 -0.164 RESID 29 (K): HA 4.520 4.520 3.895 0.625 RESID 29 (K): C 172.261 172.261 178.709 -6.448 RESID 29 (K): CA 59.787 59.787 59.840 -0.053 RESID 29 (K): CB 34.297 34.297 31.881 2.416 RESID 29 (K): H 8.467 8.467 8.711 -0.244 RESID 30 (Q): N 119.268 119.268 118.341 0.927 RESID 30 (Q): HA 3.932 3.932 4.023 -0.091 RESID 30 (Q): C 174.240 174.240 178.482 -4.242 RESID 30 (Q): CA 59.663 59.663 58.530 1.133 RESID 30 (Q): CB 27.806 27.806 28.151 -0.346 RESID 30 (Q): H 9.049 9.049 7.836 1.213 RESID 31 (F): N 121.690 121.690 120.829 0.861 RESID 31 (F): HA 4.218 4.218 4.220 -0.002 RESID 31 (F): C 173.970 173.970 177.473 -3.503 RESID 31 (F): CA 61.967 61.967 61.220 0.747 RESID 31 (F): CB 39.374 39.374 39.539 -0.165 RESID 31 (F): H 8.039 8.039 7.868 0.171 RESID 32 (L): N 118.232 118.232 117.015 1.217 RESID 32 (L): HA 3.637 3.637 4.104 -0.467 RESID 32 (L): C 172.367 172.367 178.717 -6.350 RESID 32 (L): CA 57.708 57.708 57.836 -0.128 RESID 32 (L): CB 41.270 41.270 40.911 0.359 RESID 32 (L): H 8.776 8.776 8.116 0.660 RESID 33 (K): N 125.920 125.920 120.658 5.262 RESID 33 (K): HA 3.802 3.802 4.137 -0.335 RESID 33 (K): C 173.820 173.820 178.333 -4.513 RESID 33 (K): CA 60.116 60.116 58.591 1.525 RESID 33 (K): CB 31.701 31.701 31.291 0.410 RESID 33 (K): H 8.237 8.237 8.713 -0.476 RESID 34 (T): N 114.544 114.544 113.476 1.068 RESID 34 (T): HA 3.773 3.773 4.071 -0.298 RESID 34 (T): C 177.649 177.649 175.527 2.122 RESID 34 (T): CA 65.749 65.749 64.632 1.117 RESID 34 (T): CB 68.620 68.620 68.664 -0.044 RESID 34 (T): H 7.281 7.281 7.437 -0.156 RESID 35 (L): N 117.590 117.590 119.107 -1.517 RESID 35 (L): HA 4.018 4.018 4.187 -0.169 RESID 35 (L): C 175.105 175.105 177.552 -2.447 RESID 35 (L): CA 57.015 57.015 55.972 1.043 RESID 35 (L): CB 44.003 44.003 42.462 1.541 RESID 35 (L): H 6.752 6.752 7.406 -0.654 RESID 36 (T): N 104.865 104.865 108.199 -3.334 RESID 36 (T): HA 3.967 3.967 4.596 -0.629 RESID 36 (T): C 178.094 178.094 175.778 2.316 RESID 36 (T): CA 62.756 62.756 62.010 0.746 RESID 36 (T): CB 72.343 72.343 70.634 1.709 RESID 36 (T): H 7.675 7.675 8.024 -0.349 RESID 37 (G): N 109.795 109.795 110.232 -0.437 RESID 37 (G): C 179.368 179.368 173.807 5.561 RESID 37 (G): CA 45.559 45.559 46.393 -0.834 RESID 37 (G): H 7.971 7.971 8.238 -0.267 RESID 38 (V): N 122.557 122.557 122.331 0.226 RESID 38 (V): HA 3.638 3.638 4.026 -0.388 RESID 38 (V): C 177.289 177.289 175.287 2.002 RESID 38 (V): CA 62.437 62.437 61.790 0.647 RESID 38 (V): CB 31.390 31.390 31.613 -0.223 RESID 38 (V): H 7.533 7.533 7.474 0.059 RESID 39 (L): N 127.828 127.828 122.196 5.632 RESID 39 (L): HA 3.994 3.994 4.864 -0.870 RESID 39 (L): CA 54.437 54.437 50.844 3.592 RESID 39 (L): CB 40.557 40.557 40.775 -0.218 RESID 39 (L): H 8.634 8.634 8.231 0.403 RESID 40 (P): HA 3.839 3.839 4.616 -0.777 RESID 40 (P): C 174.857 174.857 177.375 -2.518 RESID 40 (P): CA 66.989 66.989 64.578 2.411 RESID 40 (P): CB 32.322 32.322 31.955 0.367 RESID 41 (E): N 114.752 114.752 115.376 -0.624 RESID 41 (E): HA 4.071 4.071 4.118 -0.047 RESID 41 (E): C 176.350 176.350 177.519 -1.169 RESID 41 (E): CA 58.938 58.938 57.896 1.042 RESID 41 (E): CB 28.824 28.824 29.141 -0.317 RESID 41 (E): H 9.746 9.746 8.667 1.079 RESID 42 (R): N 118.145 118.145 117.239 0.906 RESID 42 (R): HA 4.315 4.315 4.421 -0.106 RESID 42 (R): C 177.731 177.731 176.536 1.195 RESID 42 (R): CA 55.448 55.448 56.701 -1.253 RESID 42 (R): CB 31.105 31.105 31.840 -0.736 RESID 42 (R): H 7.938 7.938 7.548 0.390 RESID 43 (Q): N 118.250 118.250 115.690 2.560 RESID 43 (Q): HA 4.251 4.251 4.628 -0.377 RESID 43 (Q): C 176.186 176.186 173.919 2.267 RESID 43 (Q): CA 56.537 56.537 54.392 2.145 RESID 43 (Q): CB 30.992 30.992 32.054 -1.062 RESID 43 (Q): H 7.034 7.034 7.649 -0.615 RESID 44 (K): N 122.693 122.693 118.856 3.837 RESID 44 (K): HA 4.464 4.464 4.711 -0.247 RESID 44 (K): C 178.040 178.040 174.585 3.455 RESID 44 (K): CA 55.552 55.552 54.664 0.888 RESID 44 (K): CB 34.325 34.325 34.980 -0.655 RESID 44 (K): H 8.806 8.806 8.152 0.654 RESID 45 (L): N 124.806 124.806 122.942 1.864 RESID 45 (L): HA 4.943 4.943 4.775 0.168 RESID 45 (L): C 176.506 176.506 177.842 -1.336 RESID 45 (L): CA 53.542 53.542 53.603 -0.061 RESID 45 (L): CB 41.821 41.821 43.186 -1.365 RESID 45 (L): H 8.704 8.704 8.632 0.072 RESID 46 (L): N 124.709 124.709 124.792 -0.083 RESID 46 (L): HA 4.358 4.358 4.002 0.356 RESID 46 (L): C 175.289 175.289 176.904 -1.615 RESID 46 (L): CA 55.759 55.759 57.042 -1.283 RESID 46 (L): CB 42.526 42.526 42.048 0.478 RESID 46 (L): H 8.751 8.751 8.484 0.267 RESID 47 (G): N 109.276 109.276 112.608 -3.332 RESID 47 (G): C 179.057 179.057 172.647 6.410 RESID 47 (G): CA 45.560 45.560 45.502 0.058 RESID 47 (G): H 8.300 8.300 8.344 -0.044 RESID 48 (L): N 119.707 119.707 119.579 0.128 RESID 48 (L): HA 4.590 4.590 4.558 0.032 RESID 48 (L): C 177.598 177.598 174.623 2.975 RESID 48 (L): CA 53.945 53.945 54.565 -0.620 RESID 48 (L): CB 41.414 41.414 45.743 -4.329 RESID 48 (L): H 7.581 7.581 8.175 -0.594 RESID 49 (K): N 124.527 124.527 120.761 3.766 RESID 49 (K): HA 4.852 4.852 4.856 -0.004 RESID 49 (K): C 178.059 178.059 175.200 2.859 RESID 49 (K): CA 55.663 55.663 54.773 0.890 RESID 49 (K): CB 37.581 37.581 33.604 3.977 RESID 49 (K): H 8.606 8.606 8.158 0.448 RESID 50 (V): N 119.184 119.184 123.744 -4.560 RESID 50 (V): HA 4.113 4.113 4.389 -0.276 RESID 50 (V): CA 61.865 61.865 60.051 1.814 RESID 50 (V): CB 34.734 34.734 34.264 0.471 RESID 50 (V): H 8.799 8.799 8.507 0.292 RESID 51 (K): N 127.069 127.069 126.920 0.149 RESID 51 (K): HA 3.824 3.824 3.955 -0.131 RESID 51 (K): C 176.418 176.418 176.244 0.174 RESID 51 (K): CA 57.407 57.407 57.147 0.260 RESID 51 (K): CB 30.655 30.655 30.186 0.469 RESID 51 (K): H 9.451 9.451 9.214 0.237 RESID 52 (G): N 102.671 102.671 102.325 0.346 RESID 52 (G): C 179.392 179.392 174.904 4.488 RESID 52 (G): CA 45.810 45.810 44.972 0.838 RESID 52 (G): H 8.512 8.512 8.577 -0.065 RESID 53 (K): N 121.307 121.307 121.578 -0.271 RESID 53 (K): HA 4.829 4.829 4.706 0.123 RESID 53 (K): CA 53.616 53.616 53.096 0.520 RESID 53 (K): CB 33.940 33.940 33.340 0.600 RESID 53 (K): H 7.781 7.781 7.928 -0.147 RESID 54 (P): HA 4.376 4.376 4.386 -0.010 RESID 54 (P): C 175.954 175.954 176.105 -0.151 RESID 54 (P): CA 63.817 63.817 62.708 1.109 RESID 54 (P): CB 32.151 32.151 29.892 2.259 RESID 55 (A): N 125.654 125.654 123.010 2.644 RESID 55 (A): HA 4.138 4.138 3.905 0.233 RESID 55 (A): C 175.977 175.977 177.052 -1.075 RESID 55 (A): CA 52.664 52.664 52.630 0.034 RESID 55 (A): CB 20.044 20.044 18.246 1.798 RESID 55 (A): H 8.114 8.114 8.183 -0.069 RESID 56 (E): N 122.313 122.313 120.904 1.409 RESID 56 (E): HA 4.215 4.215 4.069 0.146 RESID 56 (E): C 176.924 176.924 177.968 -1.044 RESID 56 (E): CA 56.089 56.089 55.791 0.298 RESID 56 (E): CB 31.086 31.086 30.335 0.751 RESID 56 (E): H 8.179 8.179 8.386 -0.207 RESID 57 (N): N 115.140 115.140 119.632 -4.492 RESID 57 (N): HA 4.229 4.229 4.454 -0.225 RESID 57 (N): C 177.457 177.457 176.833 0.624 RESID 57 (N): CA 55.199 55.199 56.131 -0.932 RESID 57 (N): CB 39.227 39.227 38.204 1.023 RESID 57 (N): H 8.504 8.504 8.782 -0.278 RESID 58 (D): N 112.832 112.832 117.726 -4.894 RESID 58 (D): HA 4.488 4.488 4.553 -0.065 RESID 58 (D): C 177.255 177.255 175.916 1.339 RESID 58 (D): CA 53.608 53.608 53.971 -0.363 RESID 58 (D): CB 40.304 40.304 40.993 -0.689 RESID 58 (D): H 8.198 8.198 8.529 -0.331 RESID 59 (V): N 122.073 122.073 120.953 1.120 RESID 59 (V): HA 3.593 3.593 3.920 -0.327 RESID 59 (V): C 177.321 177.321 175.822 1.499 RESID 59 (V): CA 63.840 63.840 62.868 0.972 RESID 59 (V): CB 32.322 32.322 32.481 -0.159 RESID 59 (V): H 7.353 7.353 7.200 0.153 RESID 60 (K): N 125.064 125.064 126.083 -1.019 RESID 60 (K): HA 4.447 4.447 4.123 0.324 RESID 60 (K): C 174.649 174.649 177.114 -2.465 RESID 60 (K): CA 56.185 56.185 56.848 -0.663 RESID 60 (K): CB 33.105 33.105 32.632 0.473 RESID 60 (K): H 8.339 8.339 8.473 -0.134 RESID 61 (L): N 121.612 121.612 121.393 0.219 RESID 61 (L): HA 3.776 3.776 4.221 -0.445 RESID 61 (L): C 171.906 171.906 179.123 -7.217 RESID 61 (L): CA 57.987 57.987 57.033 0.954 RESID 61 (L): CB 40.832 40.832 40.949 -0.117 RESID 61 (L): H 9.423 9.423 8.453 0.970 RESID 62 (G): N 104.008 104.008 105.091 -1.083 RESID 62 (G): C 177.869 177.869 175.074 2.795 RESID 62 (G): CA 46.772 46.772 46.826 -0.054 RESID 62 (G): H 9.107 9.107 7.621 1.486 RESID 63 (A): N 122.025 122.025 123.349 -1.324 RESID 63 (A): HA 4.273 4.273 4.206 0.067 RESID 63 (A): C 174.499 174.499 178.327 -3.828 RESID 63 (A): CA 53.421 53.421 54.331 -0.910 RESID 63 (A): CB 18.816 18.816 18.783 0.033 RESID 63 (A): H 7.755 7.755 8.026 -0.271 RESID 64 (L): N 115.454 115.454 113.728 1.726 RESID 64 (L): HA 4.068 4.068 4.536 -0.468 RESID 64 (L): C 177.197 177.197 177.786 -0.589 RESID 64 (L): CA 55.567 55.567 55.349 0.218 RESID 64 (L): CB 42.136 42.136 42.308 -0.172 RESID 64 (L): H 7.214 7.214 7.505 -0.291 RESID 65 (K): N 114.830 114.830 118.903 -4.073 RESID 65 (K): HA 3.838 3.838 4.065 -0.227 RESID 65 (K): C 177.061 177.061 177.007 0.054 RESID 65 (K): CA 56.737 56.737 58.722 -1.986 RESID 65 (K): CB 29.307 29.307 32.973 -3.666 RESID 65 (K): H 7.642 7.642 7.983 -0.341 RESID 66 (L): N 119.305 119.305 111.230 8.075 RESID 66 (L): HA 4.163 4.163 4.553 -0.390 RESID 66 (L): C 175.393 175.393 175.763 -0.370 RESID 66 (L): CA 54.847 54.847 54.553 0.294 RESID 66 (L): CB 42.712 42.712 42.579 0.133 RESID 66 (L): H 8.516 8.516 7.468 1.048 RESID 67 (K): N 121.480 121.480 120.683 0.797 RESID 67 (K): HA 4.497 4.497 4.518 -0.021 RESID 67 (K): CA 54.152 54.152 56.076 -1.924 RESID 67 (K): CB 31.999 31.999 31.547 0.452 RESID 67 (K): H 7.955 7.955 8.395 -0.440 RESID 68 (P): HA 4.169 4.169 4.366 -0.197 RESID 68 (P): C 176.609 176.609 177.671 -1.062 RESID 68 (P): CA 64.389 64.389 65.505 -1.116 RESID 68 (P): CB 32.214 32.214 32.173 0.041 RESID 69 (N): N 115.414 115.414 115.716 -0.302 RESID 69 (N): HA 3.962 3.962 4.482 -0.520 RESID 69 (N): C 178.824 178.824 175.936 2.888 RESID 69 (N): CA 55.021 55.021 54.619 0.402 RESID 69 (N): CB 37.047 37.047 37.587 -0.540 RESID 69 (N): H 8.966 8.966 8.668 0.298 RESID 70 (T): N 115.426 115.426 115.467 -0.041 RESID 70 (T): HA 3.949 3.949 4.327 -0.378 RESID 70 (T): C 180.592 180.592 173.974 6.618 RESID 70 (T): CA 65.247 65.247 62.608 2.639 RESID 70 (T): CB 70.132 70.132 69.960 0.172 RESID 70 (T): H 7.712 7.712 7.577 0.135 RESID 71 (K): N 124.603 124.603 124.325 0.278 RESID 71 (K): HA 5.179 5.179 4.939 0.240 RESID 71 (K): C 177.157 177.157 175.790 1.367 RESID 71 (K): CA 55.340 55.340 54.887 0.453 RESID 71 (K): CB 33.729 33.729 34.140 -0.411 RESID 71 (K): H 8.284 8.284 8.335 -0.051 RESID 72 (I): N 123.505 123.505 119.911 3.594 RESID 72 (I): HA 4.511 4.511 4.569 -0.058 RESID 72 (I): C 178.360 178.360 174.633 3.727 RESID 72 (I): CA 59.636 59.636 59.588 0.048 RESID 72 (I): CB 40.827 40.827 41.013 -0.186 RESID 72 (I): H 9.142 9.142 8.967 0.175 RESID 73 (M): N 123.090 123.090 121.031 2.059 RESID 73 (M): HA 5.122 5.122 4.938 0.184 RESID 73 (M): C 179.095 179.095 175.286 3.809 RESID 73 (M): CA 54.949 54.949 54.740 0.209 RESID 73 (M): CB 35.143 35.143 35.698 -0.555 RESID 73 (M): H 8.556 8.556 8.605 -0.049 RESID 74 (M): N 124.481 124.481 121.652 2.829 RESID 74 (M): HA 5.288 5.288 4.716 0.572 RESID 74 (M): C 178.476 178.476 175.273 3.203 RESID 74 (M): CA 54.862 54.862 55.264 -0.402 RESID 74 (M): CB 36.294 36.294 34.582 1.712 RESID 74 (M): H 8.924 8.924 8.886 0.038 RESID 75 (M): N 123.963 123.963 125.077 -1.114 RESID 75 (M): HA 5.093 5.093 4.906 0.187 RESID 75 (M): C 177.842 177.842 174.528 3.314 RESID 75 (M): CA 54.265 54.265 54.493 -0.228 RESID 75 (M): CB 35.566 35.566 32.772 2.794 RESID 75 (M): H 9.112 9.112 8.146 0.966 RESID 76 (G): N 109.773 109.773 110.366 -0.593 RESID 76 (G): C 180.165 180.165 172.560 7.605 RESID 76 (G): CA 45.901 45.901 45.104 0.797 RESID 76 (G): H 8.711 8.711 8.604 0.107 RESID 77 (T): N 113.345 113.345 114.499 -1.154 RESID 77 (T): HA 4.787 4.787 4.786 0.001 RESID 77 (T): C 178.955 178.955 173.765 5.190 RESID 77 (T): CA 60.728 60.728 59.910 0.818 RESID 77 (T): CB 71.481 71.481 70.525 0.956 RESID 77 (T): H 8.280 8.280 8.191 0.089 RESID 78 (R): N 122.844 122.844 126.123 -3.279 RESID 78 (R): HA 4.148 4.148 4.200 -0.052 RESID 78 (R): C 177.011 177.011 175.423 1.588 RESID 78 (R): CA 56.881 56.881 56.179 0.702 RESID 78 (R): CB 31.607 31.607 30.730 0.877 RESID 78 (R): H 8.852 8.852 8.589 0.263 RESID 79 (E): N 122.181 122.181 118.482 3.699 RESID 79 (E): HA 4.206 4.206 4.505 -0.299 RESID 79 (E): C 176.784 176.784 174.817 1.967 RESID 79 (E): CA 57.007 57.007 55.352 1.655 RESID 79 (E): CB 30.764 30.764 33.409 -2.645 RESID 79 (E): H 8.300 8.300 8.257 0.043 RESID 80 (E): N 126.965 126.965 122.002 4.963 RESID 80 (E): HA 4.049 4.049 4.535 -0.486 RESID 80 (E): CA 58.328 58.328 55.134 3.194 RESID 80 (E): CB 31.287 31.287 30.507 0.780 RESID 80 (E): H 8.015 8.015 8.675 -0.660 N HA C CA CB H RESID 3 (L): -1.453 0.010 ----- 0.094 0.709 -0.276 RESID 4 (P): ----- -0.137 4.213 0.921 -0.810 ----- RESID 5 (I): 4.551 -0.434 3.562 0.667 1.433 0.537 RESID 6 (I): -1.894 0.361 3.721 -1.193 0.342 0.186 RESID 7 (V): -1.609 0.094 4.250 0.056 -1.529 0.151 RESID 8 (K): 0.115 -0.226 4.026 0.338 -0.705 0.302 RESID 9 (W): -2.062 0.062 0.813 1.063 -1.624 -0.407 RESID 10 (G): 2.786 ----- ----- 1.573 ----- 0.090 RESID 11 (G): 3.806 ----- 4.528 0.498 ----- 0.251 RESID 12 (Q): -0.846 0.259 4.415 -0.730 2.241 -0.076 RESID 13 (E): -1.921 -0.429 2.401 0.990 -0.169 -0.040 RESID 14 (Y): -1.224 -0.173 3.098 0.498 -0.749 0.385 RESID 15 (S): -0.540 -0.523 4.951 0.917 -1.600 0.047 RESID 16 (V): 8.323 -0.190 ----- 1.712 -1.171 0.509 RESID 17 (T): 0.927 0.048 3.727 0.295 1.185 0.506 RESID 18 (T): -6.660 -0.149 4.999 -0.612 0.074 -1.238 RESID 19 (L): 5.500 -0.126 2.594 1.534 -2.040 1.211 RESID 20 (S): 4.685 -0.223 1.613 0.629 1.125 1.638 RESID 21 (E): -6.643 -0.156 0.208 -0.595 1.616 -0.501 RESID 22 (D): 0.860 0.153 0.165 0.602 2.527 0.227 RESID 23 (D): -0.852 0.252 2.644 -0.904 -0.246 -0.844 RESID 24 (T): 1.324 0.865 2.198 -0.533 3.152 2.140 RESID 25 (V): -3.155 -0.400 -2.312 0.723 0.326 -0.738 RESID 26 (L): 1.050 -0.153 -3.249 0.305 0.520 0.171 RESID 27 (D): -1.431 -0.168 ----- 1.640 -0.039 -0.532 RESID 28 (L): 0.721 -0.075 -3.143 1.019 -1.050 -0.095 RESID 29 (K): -0.164 0.625 -6.448 -0.053 2.416 -0.244 RESID 30 (Q): 0.927 -0.091 -4.242 1.133 -0.346 1.213 RESID 31 (F): 0.861 -0.002 -3.503 0.747 -0.165 0.171 RESID 32 (L): 1.217 -0.467 -6.350 -0.128 0.359 0.660 RESID 33 (K): 5.262 -0.335 -4.513 1.525 0.410 -0.476 RESID 34 (T): 1.068 -0.298 2.122 1.117 -0.044 -0.156 RESID 35 (L): -1.517 -0.169 -2.447 1.043 1.541 -0.654 RESID 36 (T): -3.334 -0.629 2.316 0.746 1.709 -0.349 RESID 37 (G): -0.437 ----- 5.561 -0.834 ----- -0.267 RESID 38 (V): 0.226 -0.388 2.002 0.647 -0.223 0.059 RESID 39 (L): 5.632 -0.870 ----- 3.592 -0.218 0.403 RESID 40 (P): ----- -0.777 -2.518 2.411 0.367 ----- RESID 41 (E): -0.624 -0.047 -1.169 1.042 -0.317 1.079 RESID 42 (R): 0.906 -0.106 1.195 -1.253 -0.736 0.390 RESID 43 (Q): 2.560 -0.377 2.267 2.145 -1.062 -0.615 RESID 44 (K): 3.837 -0.247 3.455 0.888 -0.655 0.654 RESID 45 (L): 1.864 0.168 -1.336 -0.061 -1.365 0.072 RESID 46 (L): -0.083 0.356 -1.615 -1.283 0.478 0.267 RESID 47 (G): -3.332 ----- 6.410 0.058 ----- -0.044 RESID 48 (L): 0.128 0.032 2.975 -0.620 -4.329 -0.594 RESID 49 (K): 3.766 -0.004 2.859 0.890 3.977 0.448 RESID 50 (V): -4.560 -0.276 ----- 1.814 0.471 0.292 RESID 51 (K): 0.149 -0.131 0.174 0.260 0.469 0.237 RESID 52 (G): 0.346 ----- 4.488 0.838 ----- -0.065 RESID 53 (K): -0.271 0.123 ----- 0.520 0.600 -0.147 RESID 54 (P): ----- -0.010 -0.151 1.109 2.259 ----- RESID 55 (A): 2.644 0.233 -1.075 0.034 1.798 -0.069 RESID 56 (E): 1.409 0.146 -1.044 0.298 0.751 -0.207 RESID 57 (N): -4.492 -0.225 0.624 -0.932 1.023 -0.278 RESID 58 (D): -4.894 -0.065 1.339 -0.363 -0.689 -0.331 RESID 59 (V): 1.120 -0.327 1.499 0.972 -0.159 0.153 RESID 60 (K): -1.019 0.324 -2.465 -0.663 0.473 -0.134 RESID 61 (L): 0.219 -0.445 -7.217 0.954 -0.117 0.970 RESID 62 (G): -1.083 ----- 2.795 -0.054 ----- 1.486 RESID 63 (A): -1.324 0.067 -3.828 -0.910 0.033 -0.271 RESID 64 (L): 1.726 -0.468 -0.589 0.218 -0.172 -0.291 RESID 65 (K): -4.073 -0.227 0.054 -1.986 -3.666 -0.341 RESID 66 (L): 8.075 -0.390 -0.370 0.294 0.133 1.048 RESID 67 (K): 0.797 -0.021 ----- -1.924 0.452 -0.440 RESID 68 (P): ----- -0.197 -1.062 -1.116 0.041 ----- RESID 69 (N): -0.302 -0.520 2.888 0.402 -0.540 0.298 RESID 70 (T): -0.041 -0.378 6.618 2.639 0.172 0.135 RESID 71 (K): 0.278 0.240 1.367 0.453 -0.411 -0.051 RESID 72 (I): 3.594 -0.058 3.727 0.048 -0.186 0.175 RESID 73 (M): 2.059 0.184 3.809 0.209 -0.555 -0.049 RESID 74 (M): 2.829 0.572 3.203 -0.402 1.712 0.038 RESID 75 (M): -1.114 0.187 3.314 -0.228 2.794 0.966 RESID 76 (G): -0.593 ----- 7.605 0.797 ----- 0.107 RESID 77 (T): -1.154 0.001 5.190 0.818 0.956 0.089 RESID 78 (R): -3.279 -0.052 1.588 0.702 0.877 0.263 RESID 79 (E): 3.699 -0.299 1.967 1.655 -2.645 0.043 RESID 80 (E): 4.963 -0.486 ----- 3.194 0.780 -0.660 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 75 Average Difference: -0.397 +/- 2.962 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 86 Average Difference: 0.063 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 3.425 ppm Count: 70 Average Difference: -1.158 +/- 3.246 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 79 Average Difference: -0.466 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 72 Average Difference: -0.161 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 75 Average Difference: -0.114 +/- 0.583 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 124.504 1.510 RESID 2 (A): HA 4.033 4.033 4.601 -0.568 RESID 2 (A): C 176.202 176.202 175.952 0.250 RESID 2 (A): CA 53.215 53.215 51.436 1.779 RESID 2 (A): CB 19.376 19.376 20.201 -0.825 RESID 2 (A): H 8.410 8.410 8.386 0.024 RESID 3 (L): N 123.255 123.255 123.163 0.092 RESID 3 (L): HA 4.646 4.646 4.739 -0.093 RESID 3 (L): CA 51.817 51.817 51.816 0.001 RESID 3 (L): CB 43.557 43.557 43.043 0.514 RESID 3 (L): H 8.271 8.271 8.417 -0.146 RESID 4 (P): HA 4.606 4.606 4.797 -0.191 RESID 4 (P): C 179.796 179.796 175.479 4.317 RESID 4 (P): CA 63.240 63.240 62.223 1.017 RESID 4 (P): CB 32.070 32.070 32.979 -0.909 RESID 5 (I): N 122.161 122.161 117.701 4.460 RESID 5 (I): HA 4.359 4.359 4.772 -0.413 RESID 5 (I): C 179.202 179.202 175.592 3.610 RESID 5 (I): CA 60.833 60.833 60.204 0.629 RESID 5 (I): CB 43.943 43.943 42.402 1.541 RESID 5 (I): H 8.317 8.317 7.802 0.515 RESID 6 (I): N 125.649 125.649 127.721 -2.072 RESID 6 (I): HA 4.921 4.921 4.560 0.361 RESID 6 (I): C 178.393 178.393 174.594 3.799 RESID 6 (I): CA 59.865 59.865 60.983 -1.118 RESID 6 (I): CB 40.264 40.264 39.660 0.604 RESID 6 (I): H 8.408 8.408 8.237 0.171 RESID 7 (V): N 125.741 125.741 127.422 -1.681 RESID 7 (V): HA 4.930 4.930 4.749 0.181 RESID 7 (V): C 178.215 178.215 174.071 4.144 RESID 7 (V): CA 60.363 60.363 59.615 0.748 RESID 7 (V): CB 34.759 34.759 35.868 -1.109 RESID 7 (V): H 9.155 9.155 9.057 0.098 RESID 8 (K): N 128.098 128.098 128.635 -0.537 RESID 8 (K): HA 5.232 5.232 5.333 -0.101 RESID 8 (K): C 178.353 178.353 174.526 3.827 RESID 8 (K): CA 55.275 55.275 54.798 0.477 RESID 8 (K): CB 34.935 34.935 35.168 -0.233 RESID 8 (K): H 9.174 9.174 8.823 0.351 RESID 9 (W): N 125.952 125.952 128.067 -2.115 RESID 9 (W): HA 5.185 5.185 5.042 0.143 RESID 9 (W): C 176.432 176.432 175.831 0.601 RESID 9 (W): CA 57.734 57.734 56.567 1.167 RESID 9 (W): CB 31.561 31.561 32.933 -1.372 RESID 9 (W): H 8.844 8.844 8.522 0.322 RESID 10 (G): N 117.044 117.044 115.379 1.665 RESID 10 (G): CA 47.101 47.101 45.535 1.565 RESID 10 (G): H 8.683 8.683 8.868 -0.185 RESID 11 (G): N 109.364 109.364 105.355 4.009 RESID 11 (G): C 179.353 179.353 174.935 4.418 RESID 11 (G): CA 45.460 45.460 45.049 0.411 RESID 11 (G): H 8.600 8.600 8.368 0.232 RESID 12 (Q): N 119.388 119.388 120.417 -1.029 RESID 12 (Q): HA 4.483 4.483 4.320 0.163 RESID 12 (Q): C 179.098 179.098 175.142 3.956 RESID 12 (Q): CA 54.502 54.502 54.453 0.049 RESID 12 (Q): CB 32.178 32.178 29.840 2.338 RESID 12 (Q): H 7.865 7.865 7.937 -0.072 RESID 13 (E): N 119.756 119.756 119.714 0.042 RESID 13 (E): HA 4.880 4.880 5.196 -0.316 RESID 13 (E): C 177.641 177.641 175.334 2.307 RESID 13 (E): CA 55.655 55.655 55.244 0.411 RESID 13 (E): CB 32.306 32.306 32.704 -0.398 RESID 13 (E): H 8.172 8.172 8.038 0.134 RESID 14 (Y): N 122.812 122.812 123.741 -0.929 RESID 14 (Y): HA 4.601 4.601 4.846 -0.245 RESID 14 (Y): C 177.990 177.990 174.741 3.249 RESID 14 (Y): CA 57.246 57.246 56.898 0.348 RESID 14 (Y): CB 40.544 40.544 41.175 -0.631 RESID 14 (Y): H 9.381 9.381 8.829 0.552 RESID 15 (S): N 118.339 118.339 117.846 0.493 RESID 15 (S): HA 4.747 4.747 5.351 -0.604 RESID 15 (S): C 178.924 178.924 173.667 5.257 RESID 15 (S): CA 58.099 58.099 56.763 1.336 RESID 15 (S): CB 63.394 63.394 64.711 -1.317 RESID 15 (S): H 8.802 8.802 8.658 0.144 RESID 16 (V): N 128.611 128.611 122.151 6.460 RESID 16 (V): HA 4.205 4.205 4.438 -0.233 RESID 16 (V): CA 62.344 62.344 60.535 1.809 RESID 16 (V): CB 32.528 32.528 33.899 -1.371 RESID 16 (V): H 9.005 9.005 8.615 0.390 RESID 17 (T): N 116.170 116.170 114.616 1.554 RESID 17 (T): HA 4.533 4.533 4.528 0.005 RESID 17 (T): C 177.649 177.649 173.790 3.859 RESID 17 (T): CA 62.331 62.331 62.356 -0.025 RESID 17 (T): CB 70.040 70.040 68.441 1.599 RESID 17 (T): H 8.746 8.746 8.351 0.395 RESID 18 (T): N 107.517 107.517 114.136 -6.619 RESID 18 (T): HA 4.173 4.173 4.267 -0.094 RESID 18 (T): C 178.498 178.498 173.581 4.917 RESID 18 (T): CA 61.772 61.772 62.436 -0.664 RESID 18 (T): CB 69.121 69.121 69.034 0.087 RESID 18 (T): H 6.812 6.812 8.011 -1.199 RESID 19 (L): N 123.019 123.019 117.367 5.652 RESID 19 (L): HA 4.583 4.583 4.793 -0.210 RESID 19 (L): C 177.299 177.299 174.740 2.559 RESID 19 (L): CA 54.180 54.180 52.566 1.614 RESID 19 (L): CB 42.711 42.711 44.957 -2.246 RESID 19 (L): H 8.388 8.388 7.298 1.090 RESID 20 (S): N 117.870 117.870 112.701 5.169 RESID 20 (S): HA 4.863 4.863 5.121 -0.258 RESID 20 (S): C 177.249 177.249 175.617 1.632 RESID 20 (S): CA 56.832 56.832 56.338 0.494 RESID 20 (S): CB 67.845 67.845 66.492 1.353 RESID 20 (S): H 9.714 9.714 8.110 1.604 RESID 21 (E): N 116.130 116.130 121.428 -5.298 RESID 21 (E): HA 3.740 3.740 3.947 -0.207 RESID 21 (E): C 176.555 176.555 176.933 -0.378 RESID 21 (E): CA 59.134 59.134 59.182 -0.049 RESID 21 (E): CB 30.854 30.854 29.082 1.772 RESID 21 (E): H 8.491 8.491 9.045 -0.554 RESID 22 (D): N 115.741 115.741 117.890 -2.149 RESID 22 (D): HA 4.650 4.650 4.566 0.084 RESID 22 (D): C 176.555 176.555 176.426 0.129 RESID 22 (D): CA 55.156 55.156 55.232 -0.076 RESID 22 (D): CB 42.579 42.579 40.547 2.032 RESID 22 (D): H 7.936 7.936 8.258 -0.322 RESID 23 (D): N 119.945 119.945 120.463 -0.518 RESID 23 (D): HA 4.841 4.841 4.622 0.219 RESID 23 (D): C 178.264 178.264 176.085 2.179 RESID 23 (D): CA 55.223 55.223 55.732 -0.509 RESID 23 (D): CB 42.782 42.782 42.376 0.406 RESID 23 (D): H 7.313 7.313 8.058 -0.745 RESID 24 (T): N 107.918 107.918 107.008 0.910 RESID 24 (T): HA 5.328 5.328 4.477 0.851 RESID 24 (T): C 176.363 176.363 174.045 2.318 RESID 24 (T): CA 60.989 60.989 61.787 -0.798 RESID 24 (T): CB 74.287 74.287 70.712 3.575 RESID 24 (T): H 9.630 9.630 7.603 2.027 RESID 25 (V): N 120.192 120.192 123.224 -3.032 RESID 25 (V): HA 3.334 3.334 3.707 -0.373 RESID 25 (V): C 175.092 175.092 177.207 -2.115 RESID 25 (V): CA 67.626 67.626 66.910 0.716 RESID 25 (V): CB 32.149 32.149 31.785 0.364 RESID 25 (V): H 8.260 8.260 8.981 -0.721 RESID 26 (L): N 119.941 119.941 119.281 0.660 RESID 26 (L): HA 3.872 3.872 4.010 -0.138 RESID 26 (L): C 174.996 174.996 178.416 -3.420 RESID 26 (L): CA 58.592 58.592 58.229 0.363 RESID 26 (L): CB 41.716 41.716 41.417 0.299 RESID 26 (L): H 8.523 8.523 8.264 0.259 RESID 27 (D): N 118.322 118.322 119.757 -1.435 RESID 27 (D): HA 4.273 4.273 4.463 -0.190 RESID 27 (D): CA 58.663 58.663 56.915 1.748 RESID 27 (D): CB 40.931 40.931 41.131 -0.200 RESID 27 (D): H 7.581 7.581 8.060 -0.479 RESID 28 (L): N 122.021 122.021 121.411 0.610 RESID 28 (L): HA 4.083 4.083 4.192 -0.109 RESID 28 (L): C 175.514 175.514 178.652 -3.138 RESID 28 (L): CA 58.772 58.772 57.738 1.034 RESID 28 (L): CB 41.225 41.225 42.284 -1.059 RESID 28 (L): H 7.837 7.837 7.942 -0.105 RESID 29 (K): N 119.086 119.086 119.294 -0.208 RESID 29 (K): HA 4.520 4.520 3.903 0.617 RESID 29 (K): C 172.261 172.261 178.715 -6.454 RESID 29 (K): CA 59.787 59.787 59.816 -0.029 RESID 29 (K): CB 34.297 34.297 31.694 2.603 RESID 29 (K): H 8.467 8.467 8.681 -0.214 RESID 30 (Q): N 119.268 119.268 118.288 0.980 RESID 30 (Q): HA 3.932 3.932 4.034 -0.102 RESID 30 (Q): C 174.240 174.240 178.418 -4.178 RESID 30 (Q): CA 59.663 59.663 58.519 1.145 RESID 30 (Q): CB 27.806 27.806 27.972 -0.166 RESID 30 (Q): H 9.049 9.049 7.828 1.221 RESID 31 (F): N 121.690 121.690 120.882 0.808 RESID 31 (F): HA 4.218 4.218 4.216 0.002 RESID 31 (F): C 173.970 173.970 177.514 -3.544 RESID 31 (F): CA 61.967 61.967 61.126 0.841 RESID 31 (F): CB 39.374 39.374 39.379 -0.005 RESID 31 (F): H 8.039 8.039 7.826 0.213 RESID 32 (L): N 118.232 118.232 117.426 0.806 RESID 32 (L): HA 3.637 3.637 3.961 -0.324 RESID 32 (L): C 172.367 172.367 178.299 -5.932 RESID 32 (L): CA 57.708 57.708 57.964 -0.256 RESID 32 (L): CB 41.270 41.270 40.854 0.416 RESID 32 (L): H 8.776 8.776 8.264 0.512 RESID 33 (K): N 125.920 125.920 119.310 6.610 RESID 33 (K): HA 3.802 3.802 4.081 -0.279 RESID 33 (K): C 173.820 173.820 178.666 -4.846 RESID 33 (K): CA 60.116 60.116 58.477 1.639 RESID 33 (K): CB 31.701 31.701 31.252 0.449 RESID 33 (K): H 8.237 8.237 8.447 -0.210 RESID 34 (T): N 114.544 114.544 114.196 0.348 RESID 34 (T): HA 3.773 3.773 4.047 -0.274 RESID 34 (T): C 177.649 177.649 175.747 1.902 RESID 34 (T): CA 65.749 65.749 64.312 1.437 RESID 34 (T): CB 68.620 68.620 68.431 0.189 RESID 34 (T): H 7.281 7.281 7.491 -0.210 RESID 35 (L): N 117.590 117.590 117.915 -0.325 RESID 35 (L): HA 4.018 4.018 4.301 -0.283 RESID 35 (L): C 175.105 175.105 177.449 -2.344 RESID 35 (L): CA 57.015 57.015 55.771 1.244 RESID 35 (L): CB 44.003 44.003 42.211 1.792 RESID 35 (L): H 6.752 6.752 7.252 -0.500 RESID 36 (T): N 104.865 104.865 107.426 -2.561 RESID 36 (T): HA 3.967 3.967 4.344 -0.377 RESID 36 (T): C 178.094 178.094 176.121 1.973 RESID 36 (T): CA 62.756 62.756 63.178 -0.422 RESID 36 (T): CB 72.343 72.343 70.624 1.720 RESID 36 (T): H 7.675 7.675 7.780 -0.105 RESID 37 (G): N 109.795 109.795 111.300 -1.505 RESID 37 (G): C 179.368 179.368 173.629 5.739 RESID 37 (G): CA 45.559 45.559 45.722 -0.163 RESID 37 (G): H 7.971 7.971 8.518 -0.547 RESID 38 (V): N 122.557 122.557 122.154 0.403 RESID 38 (V): HA 3.638 3.638 4.309 -0.671 RESID 38 (V): C 177.289 177.289 174.051 3.238 RESID 38 (V): CA 62.437 62.437 59.993 2.444 RESID 38 (V): CB 31.390 31.390 33.148 -1.758 RESID 38 (V): H 7.533 7.533 7.198 0.335 RESID 39 (L): N 127.828 127.828 122.991 4.837 RESID 39 (L): HA 3.994 3.994 4.843 -0.849 RESID 39 (L): CA 54.437 54.437 51.223 3.214 RESID 39 (L): CB 40.557 40.557 39.955 0.603 RESID 39 (L): H 8.634 8.634 8.336 0.298 RESID 40 (P): HA 3.839 3.839 4.552 -0.713 RESID 40 (P): C 174.857 174.857 177.710 -2.853 RESID 40 (P): CA 66.989 66.989 64.825 2.164 RESID 40 (P): CB 32.322 32.322 32.040 0.282 RESID 41 (E): N 114.752 114.752 115.256 -0.504 RESID 41 (E): HA 4.071 4.071 4.094 -0.023 RESID 41 (E): C 176.350 176.350 177.864 -1.514 RESID 41 (E): CA 58.938 58.938 58.269 0.669 RESID 41 (E): CB 28.824 28.824 28.692 0.132 RESID 41 (E): H 9.746 9.746 8.713 1.033 RESID 42 (R): N 118.145 118.145 117.172 0.973 RESID 42 (R): HA 4.315 4.315 4.409 -0.094 RESID 42 (R): C 177.731 177.731 176.184 1.547 RESID 42 (R): CA 55.448 55.448 56.596 -1.148 RESID 42 (R): CB 31.105 31.105 31.816 -0.711 RESID 42 (R): H 7.938 7.938 7.402 0.536 RESID 43 (Q): N 118.250 118.250 117.892 0.358 RESID 43 (Q): HA 4.251 4.251 4.703 -0.452 RESID 43 (Q): C 176.186 176.186 174.340 1.846 RESID 43 (Q): CA 56.537 56.537 54.596 1.941 RESID 43 (Q): CB 30.992 30.992 32.089 -1.097 RESID 43 (Q): H 7.034 7.034 7.520 -0.486 RESID 44 (K): N 122.693 122.693 122.259 0.434 RESID 44 (K): HA 4.464 4.464 4.629 -0.165 RESID 44 (K): C 178.040 178.040 175.356 2.684 RESID 44 (K): CA 55.552 55.552 55.011 0.541 RESID 44 (K): CB 34.325 34.325 33.647 0.678 RESID 44 (K): H 8.806 8.806 8.061 0.745 RESID 45 (L): N 124.806 124.806 126.761 -1.955 RESID 45 (L): HA 4.943 4.943 4.630 0.313 RESID 45 (L): C 176.506 176.506 178.017 -1.511 RESID 45 (L): CA 53.542 53.542 54.444 -0.902 RESID 45 (L): CB 41.821 41.821 42.597 -0.776 RESID 45 (L): H 8.704 8.704 8.777 -0.073 RESID 46 (L): N 124.709 124.709 124.733 -0.024 RESID 46 (L): HA 4.358 4.358 3.988 0.370 RESID 46 (L): C 175.289 175.289 177.529 -2.240 RESID 46 (L): CA 55.759 55.759 56.968 -1.209 RESID 46 (L): CB 42.526 42.526 42.361 0.165 RESID 46 (L): H 8.751 8.751 8.056 0.695 RESID 47 (G): N 109.276 109.276 109.958 -0.682 RESID 47 (G): C 179.057 179.057 172.964 6.093 RESID 47 (G): CA 45.560 45.560 45.352 0.208 RESID 47 (G): H 8.300 8.300 8.646 -0.346 RESID 48 (L): N 119.707 119.707 120.434 -0.727 RESID 48 (L): HA 4.590 4.590 4.470 0.120 RESID 48 (L): C 177.598 177.598 174.488 3.110 RESID 48 (L): CA 53.945 53.945 54.082 -0.137 RESID 48 (L): CB 41.414 41.414 45.009 -3.595 RESID 48 (L): H 7.581 7.581 7.543 0.038 RESID 49 (K): N 124.527 124.527 123.710 0.817 RESID 49 (K): HA 4.852 4.852 4.699 0.153 RESID 49 (K): C 178.059 178.059 175.513 2.546 RESID 49 (K): CA 55.663 55.663 55.007 0.656 RESID 49 (K): CB 37.581 37.581 33.223 4.358 RESID 49 (K): H 8.606 8.606 8.210 0.396 RESID 50 (V): N 119.184 119.184 124.530 -5.346 RESID 50 (V): HA 4.113 4.113 4.326 -0.213 RESID 50 (V): CA 61.865 61.865 60.221 1.644 RESID 50 (V): CB 34.734 34.734 33.983 0.751 RESID 50 (V): H 8.799 8.799 8.417 0.382 RESID 51 (K): N 127.069 127.069 128.119 -1.050 RESID 51 (K): HA 3.824 3.824 3.990 -0.166 RESID 51 (K): C 176.418 176.418 176.521 -0.103 RESID 51 (K): CA 57.407 57.407 56.951 0.456 RESID 51 (K): CB 30.655 30.655 29.756 0.899 RESID 51 (K): H 9.451 9.451 9.209 0.242 RESID 52 (G): N 102.671 102.671 103.426 -0.755 RESID 52 (G): C 179.392 179.392 174.191 5.201 RESID 52 (G): CA 45.810 45.810 45.172 0.638 RESID 52 (G): H 8.512 8.512 8.516 -0.004 RESID 53 (K): N 121.307 121.307 121.048 0.259 RESID 53 (K): HA 4.829 4.829 4.740 0.089 RESID 53 (K): CA 53.616 53.616 53.060 0.556 RESID 53 (K): CB 33.940 33.940 33.309 0.631 RESID 53 (K): H 7.781 7.781 7.879 -0.098 RESID 54 (P): HA 4.376 4.376 4.379 -0.003 RESID 54 (P): C 175.954 175.954 175.900 0.054 RESID 54 (P): CA 63.817 63.817 62.794 1.022 RESID 54 (P): CB 32.151 32.151 29.846 2.305 RESID 55 (A): N 125.654 125.654 122.845 2.809 RESID 55 (A): HA 4.138 4.138 3.914 0.224 RESID 55 (A): C 175.977 175.977 176.813 -0.836 RESID 55 (A): CA 52.664 52.664 52.576 0.088 RESID 55 (A): CB 20.044 20.044 18.304 1.740 RESID 55 (A): H 8.114 8.114 8.208 -0.094 RESID 56 (E): N 122.313 122.313 121.671 0.642 RESID 56 (E): HA 4.215 4.215 4.073 0.142 RESID 56 (E): C 176.924 176.924 177.521 -0.597 RESID 56 (E): CA 56.089 56.089 56.919 -0.830 RESID 56 (E): CB 31.086 31.086 30.464 0.622 RESID 56 (E): H 8.179 8.179 8.406 -0.227 RESID 57 (N): N 115.140 115.140 118.256 -3.116 RESID 57 (N): HA 4.229 4.229 4.476 -0.247 RESID 57 (N): C 177.457 177.457 176.601 0.856 RESID 57 (N): CA 55.199 55.199 56.326 -1.127 RESID 57 (N): CB 39.227 39.227 38.645 0.583 RESID 57 (N): H 8.504 8.504 8.679 -0.175 RESID 58 (D): N 112.832 112.832 117.319 -4.487 RESID 58 (D): HA 4.488 4.488 4.549 -0.061 RESID 58 (D): C 177.255 177.255 175.305 1.950 RESID 58 (D): CA 53.608 53.608 54.447 -0.839 RESID 58 (D): CB 40.304 40.304 40.864 -0.560 RESID 58 (D): H 8.198 8.198 8.514 -0.316 RESID 59 (V): N 122.073 122.073 120.489 1.584 RESID 59 (V): HA 3.593 3.593 3.940 -0.347 RESID 59 (V): C 177.321 177.321 175.920 1.401 RESID 59 (V): CA 63.840 63.840 63.280 0.560 RESID 59 (V): CB 32.322 32.322 32.096 0.226 RESID 59 (V): H 7.353 7.353 7.015 0.338 RESID 60 (K): N 125.064 125.064 126.265 -1.201 RESID 60 (K): HA 4.447 4.447 4.147 0.300 RESID 60 (K): C 174.649 174.649 177.295 -2.646 RESID 60 (K): CA 56.185 56.185 56.801 -0.616 RESID 60 (K): CB 33.105 33.105 32.727 0.378 RESID 60 (K): H 8.339 8.339 8.522 -0.183 RESID 61 (L): N 121.612 121.612 121.279 0.333 RESID 61 (L): HA 3.776 3.776 4.230 -0.454 RESID 61 (L): C 171.906 171.906 179.120 -7.214 RESID 61 (L): CA 57.987 57.987 56.920 1.067 RESID 61 (L): CB 40.832 40.832 40.921 -0.089 RESID 61 (L): H 9.423 9.423 8.451 0.972 RESID 62 (G): N 104.008 104.008 105.141 -1.133 RESID 62 (G): C 177.869 177.869 175.067 2.802 RESID 62 (G): CA 46.772 46.772 46.847 -0.075 RESID 62 (G): H 9.107 9.107 7.621 1.486 RESID 63 (A): N 122.025 122.025 123.471 -1.446 RESID 63 (A): HA 4.273 4.273 4.116 0.157 RESID 63 (A): C 174.499 174.499 178.178 -3.679 RESID 63 (A): CA 53.421 53.421 54.194 -0.773 RESID 63 (A): CB 18.816 18.816 18.941 -0.125 RESID 63 (A): H 7.755 7.755 8.089 -0.334 RESID 64 (L): N 115.454 115.454 113.850 1.604 RESID 64 (L): HA 4.068 4.068 4.539 -0.471 RESID 64 (L): C 177.197 177.197 177.601 -0.404 RESID 64 (L): CA 55.567 55.567 55.341 0.226 RESID 64 (L): CB 42.136 42.136 42.273 -0.137 RESID 64 (L): H 7.214 7.214 7.512 -0.298 RESID 65 (K): N 114.830 114.830 118.301 -3.471 RESID 65 (K): HA 3.838 3.838 4.226 -0.388 RESID 65 (K): C 177.061 177.061 176.863 0.198 RESID 65 (K): CA 56.737 56.737 58.633 -1.896 RESID 65 (K): CB 29.307 29.307 32.998 -3.691 RESID 65 (K): H 7.642 7.642 7.890 -0.248 RESID 66 (L): N 119.305 119.305 111.232 8.073 RESID 66 (L): HA 4.163 4.163 4.551 -0.388 RESID 66 (L): C 175.393 175.393 175.828 -0.435 RESID 66 (L): CA 54.847 54.847 54.463 0.384 RESID 66 (L): CB 42.712 42.712 42.835 -0.123 RESID 66 (L): H 8.516 8.516 7.485 1.031 RESID 67 (K): N 121.480 121.480 120.244 1.236 RESID 67 (K): HA 4.497 4.497 4.538 -0.041 RESID 67 (K): CA 54.152 54.152 56.062 -1.910 RESID 67 (K): CB 31.999 31.999 31.784 0.215 RESID 67 (K): H 7.955 7.955 8.361 -0.406 RESID 68 (P): HA 4.169 4.169 4.304 -0.135 RESID 68 (P): C 176.609 176.609 177.895 -1.286 RESID 68 (P): CA 64.389 64.389 65.489 -1.100 RESID 68 (P): CB 32.214 32.214 31.956 0.258 RESID 69 (N): N 115.414 115.414 114.814 0.600 RESID 69 (N): HA 3.962 3.962 4.464 -0.502 RESID 69 (N): C 178.824 178.824 175.495 3.329 RESID 69 (N): CA 55.021 55.021 55.018 0.003 RESID 69 (N): CB 37.047 37.047 37.504 -0.457 RESID 69 (N): H 8.966 8.966 8.603 0.363 RESID 70 (T): N 115.426 115.426 117.296 -1.870 RESID 70 (T): HA 3.949 3.949 4.380 -0.431 RESID 70 (T): C 180.592 180.592 173.851 6.741 RESID 70 (T): CA 65.247 65.247 63.486 1.761 RESID 70 (T): CB 70.132 70.132 69.783 0.349 RESID 70 (T): H 7.712 7.712 7.694 0.018 RESID 71 (K): N 124.603 124.603 122.876 1.727 RESID 71 (K): HA 5.179 5.179 4.975 0.204 RESID 71 (K): C 177.157 177.157 176.371 0.786 RESID 71 (K): CA 55.340 55.340 55.582 -0.242 RESID 71 (K): CB 33.729 33.729 33.789 -0.060 RESID 71 (K): H 8.284 8.284 8.340 -0.056 RESID 72 (I): N 123.505 123.505 119.697 3.808 RESID 72 (I): HA 4.511 4.511 4.510 0.001 RESID 72 (I): C 178.360 178.360 174.871 3.489 RESID 72 (I): CA 59.636 59.636 59.472 0.164 RESID 72 (I): CB 40.827 40.827 40.934 -0.107 RESID 72 (I): H 9.142 9.142 8.963 0.179 RESID 73 (M): N 123.090 123.090 121.338 1.752 RESID 73 (M): HA 5.122 5.122 4.963 0.159 RESID 73 (M): C 179.095 179.095 175.346 3.749 RESID 73 (M): CA 54.949 54.949 54.741 0.208 RESID 73 (M): CB 35.143 35.143 35.516 -0.373 RESID 73 (M): H 8.556 8.556 8.637 -0.081 RESID 74 (M): N 124.481 124.481 122.974 1.507 RESID 74 (M): HA 5.288 5.288 4.787 0.501 RESID 74 (M): C 178.476 178.476 175.294 3.182 RESID 74 (M): CA 54.862 54.862 55.098 -0.236 RESID 74 (M): CB 36.294 36.294 34.211 2.083 RESID 74 (M): H 8.924 8.924 8.969 -0.045 RESID 75 (M): N 123.963 123.963 123.650 0.313 RESID 75 (M): HA 5.093 5.093 4.816 0.277 RESID 75 (M): C 177.842 177.842 174.916 2.926 RESID 75 (M): CA 54.265 54.265 54.540 -0.275 RESID 75 (M): CB 35.566 35.566 33.645 1.921 RESID 75 (M): H 9.112 9.112 8.870 0.242 RESID 76 (G): N 109.773 109.773 111.249 -1.476 RESID 76 (G): C 180.165 180.165 172.635 7.530 RESID 76 (G): CA 45.901 45.901 45.097 0.804 RESID 76 (G): H 8.711 8.711 8.473 0.238 RESID 77 (T): N 113.345 113.345 115.023 -1.678 RESID 77 (T): HA 4.787 4.787 4.698 0.089 RESID 77 (T): C 178.955 178.955 173.519 5.436 RESID 77 (T): CA 60.728 60.728 60.386 0.342 RESID 77 (T): CB 71.481 71.481 70.605 0.877 RESID 77 (T): H 8.280 8.280 8.057 0.223 RESID 78 (R): N 122.844 122.844 122.775 0.069 RESID 78 (R): HA 4.148 4.148 4.362 -0.214 RESID 78 (R): C 177.011 177.011 175.179 1.832 RESID 78 (R): CA 56.881 56.881 55.101 1.780 RESID 78 (R): CB 31.607 31.607 31.164 0.443 RESID 78 (R): H 8.852 8.852 8.427 0.425 RESID 79 (E): N 122.181 122.181 121.273 0.908 RESID 79 (E): HA 4.206 4.206 4.548 -0.342 RESID 79 (E): C 176.784 176.784 175.260 1.524 RESID 79 (E): CA 57.007 57.007 54.816 2.191 RESID 79 (E): CB 30.764 30.764 30.942 -0.178 RESID 79 (E): H 8.300 8.300 8.610 -0.310 RESID 80 (E): N 126.965 126.965 120.243 6.722 RESID 80 (E): HA 4.049 4.049 4.506 -0.457 RESID 80 (E): CA 58.328 58.328 56.685 1.643 RESID 80 (E): CB 31.287 31.287 30.129 1.158 RESID 80 (E): H 8.015 8.015 8.808 -0.793 N HA C CA CB H RESID 3 (L): 0.092 -0.093 ----- 0.001 0.514 -0.146 RESID 4 (P): ----- -0.191 4.317 1.017 -0.909 ----- RESID 5 (I): 4.460 -0.413 3.610 0.629 1.541 0.515 RESID 6 (I): -2.072 0.361 3.799 -1.118 0.604 0.171 RESID 7 (V): -1.681 0.181 4.144 0.748 -1.109 0.098 RESID 8 (K): -0.537 -0.101 3.827 0.477 -0.233 0.351 RESID 9 (W): -2.115 0.143 0.601 1.167 -1.372 0.322 RESID 10 (G): 1.665 ----- ----- 1.565 ----- -0.185 RESID 11 (G): 4.009 ----- 4.418 0.411 ----- 0.232 RESID 12 (Q): -1.029 0.163 3.956 0.049 2.338 -0.072 RESID 13 (E): 0.042 -0.316 2.307 0.411 -0.398 0.134 RESID 14 (Y): -0.929 -0.245 3.249 0.348 -0.631 0.552 RESID 15 (S): 0.493 -0.604 5.257 1.336 -1.317 0.144 RESID 16 (V): 6.460 -0.233 ----- 1.809 -1.371 0.390 RESID 17 (T): 1.554 0.005 3.859 -0.025 1.599 0.395 RESID 18 (T): -6.619 -0.094 4.917 -0.664 0.087 -1.199 RESID 19 (L): 5.652 -0.210 2.559 1.614 -2.246 1.090 RESID 20 (S): 5.169 -0.258 1.632 0.494 1.353 1.604 RESID 21 (E): -5.298 -0.207 -0.378 -0.049 1.772 -0.554 RESID 22 (D): -2.149 0.084 0.129 -0.076 2.032 -0.322 RESID 23 (D): -0.518 0.219 2.179 -0.509 0.406 -0.745 RESID 24 (T): 0.910 0.851 2.318 -0.798 3.575 2.027 RESID 25 (V): -3.032 -0.373 -2.115 0.716 0.364 -0.721 RESID 26 (L): 0.660 -0.138 -3.420 0.363 0.299 0.259 RESID 27 (D): -1.435 -0.190 ----- 1.748 -0.200 -0.479 RESID 28 (L): 0.610 -0.109 -3.138 1.034 -1.059 -0.105 RESID 29 (K): -0.208 0.617 -6.454 -0.029 2.603 -0.214 RESID 30 (Q): 0.980 -0.102 -4.178 1.145 -0.166 1.221 RESID 31 (F): 0.808 0.002 -3.544 0.841 -0.005 0.213 RESID 32 (L): 0.806 -0.324 -5.932 -0.256 0.416 0.512 RESID 33 (K): 6.610 -0.279 -4.846 1.639 0.449 -0.210 RESID 34 (T): 0.348 -0.274 1.902 1.437 0.189 -0.210 RESID 35 (L): -0.325 -0.283 -2.344 1.244 1.792 -0.500 RESID 36 (T): -2.561 -0.377 1.973 -0.422 1.720 -0.105 RESID 37 (G): -1.505 ----- 5.739 -0.163 ----- -0.547 RESID 38 (V): 0.403 -0.671 3.238 2.444 -1.758 0.335 RESID 39 (L): 4.837 -0.849 ----- 3.214 0.603 0.298 RESID 40 (P): ----- -0.713 -2.853 2.164 0.282 ----- RESID 41 (E): -0.504 -0.023 -1.514 0.669 0.132 1.033 RESID 42 (R): 0.973 -0.094 1.547 -1.148 -0.711 0.536 RESID 43 (Q): 0.358 -0.452 1.846 1.941 -1.097 -0.486 RESID 44 (K): 0.434 -0.165 2.684 0.541 0.678 0.745 RESID 45 (L): -1.955 0.313 -1.511 -0.902 -0.776 -0.073 RESID 46 (L): -0.024 0.370 -2.240 -1.209 0.165 0.695 RESID 47 (G): -0.682 ----- 6.093 0.208 ----- -0.346 RESID 48 (L): -0.727 0.120 3.110 -0.137 -3.595 0.038 RESID 49 (K): 0.817 0.153 2.546 0.656 4.358 0.396 RESID 50 (V): -5.346 -0.213 ----- 1.644 0.751 0.382 RESID 51 (K): -1.050 -0.166 -0.103 0.456 0.899 0.242 RESID 52 (G): -0.755 ----- 5.201 0.638 ----- -0.004 RESID 53 (K): 0.259 0.089 ----- 0.556 0.631 -0.098 RESID 54 (P): ----- -0.003 0.054 1.022 2.305 ----- RESID 55 (A): 2.809 0.224 -0.836 0.088 1.740 -0.094 RESID 56 (E): 0.642 0.142 -0.597 -0.830 0.622 -0.227 RESID 57 (N): -3.116 -0.247 0.856 -1.127 0.583 -0.175 RESID 58 (D): -4.487 -0.061 1.950 -0.839 -0.560 -0.316 RESID 59 (V): 1.584 -0.347 1.401 0.560 0.226 0.338 RESID 60 (K): -1.201 0.300 -2.646 -0.616 0.378 -0.183 RESID 61 (L): 0.333 -0.454 -7.214 1.067 -0.089 0.972 RESID 62 (G): -1.133 ----- 2.802 -0.075 ----- 1.486 RESID 63 (A): -1.446 0.157 -3.679 -0.773 -0.125 -0.334 RESID 64 (L): 1.604 -0.471 -0.404 0.226 -0.137 -0.298 RESID 65 (K): -3.471 -0.388 0.198 -1.896 -3.691 -0.248 RESID 66 (L): 8.073 -0.388 -0.435 0.384 -0.123 1.031 RESID 67 (K): 1.236 -0.041 ----- -1.910 0.215 -0.406 RESID 68 (P): ----- -0.135 -1.286 -1.100 0.258 ----- RESID 69 (N): 0.600 -0.502 3.329 0.003 -0.457 0.363 RESID 70 (T): -1.870 -0.431 6.741 1.761 0.349 0.018 RESID 71 (K): 1.727 0.204 0.786 -0.242 -0.060 -0.056 RESID 72 (I): 3.808 0.001 3.489 0.164 -0.107 0.179 RESID 73 (M): 1.752 0.159 3.749 0.208 -0.373 -0.081 RESID 74 (M): 1.507 0.501 3.182 -0.236 2.083 -0.045 RESID 75 (M): 0.313 0.277 2.926 -0.275 1.921 0.242 RESID 76 (G): -1.476 ----- 7.530 0.804 ----- 0.238 RESID 77 (T): -1.678 0.089 5.436 0.342 0.877 0.223 RESID 78 (R): 0.069 -0.214 1.832 1.780 0.443 0.425 RESID 79 (E): 0.908 -0.342 1.524 2.191 -0.178 -0.310 RESID 80 (E): 6.722 -0.457 ----- 1.643 1.158 -0.793 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 75 Average Difference: -0.289 +/- 2.756 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 86 Average Difference: 0.054 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 3.430 ppm Count: 70 Average Difference: -1.133 +/- 3.261 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 79 Average Difference: -0.430 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.374 ppm Count: 72 Average Difference: -0.273 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 75 Average Difference: -0.128 +/- 0.560 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 125.277 0.737 RESID 2 (A): HA 4.033 4.033 4.604 -0.571 RESID 2 (A): C 176.202 176.202 175.842 0.360 RESID 2 (A): CA 53.215 53.215 51.166 2.049 RESID 2 (A): CB 19.376 19.376 20.609 -1.233 RESID 2 (A): H 8.410 8.410 8.464 -0.054 RESID 3 (L): N 123.255 123.255 122.795 0.460 RESID 3 (L): HA 4.646 4.646 4.799 -0.153 RESID 3 (L): CA 51.817 51.817 52.059 -0.242 RESID 3 (L): CB 43.557 43.557 43.323 0.234 RESID 3 (L): H 8.271 8.271 8.056 0.215 RESID 4 (P): HA 4.606 4.606 4.748 -0.142 RESID 4 (P): C 179.796 179.796 175.649 4.147 RESID 4 (P): CA 63.240 63.240 62.207 1.033 RESID 4 (P): CB 32.070 32.070 32.830 -0.759 RESID 5 (I): N 122.161 122.161 118.492 3.669 RESID 5 (I): HA 4.359 4.359 4.698 -0.339 RESID 5 (I): C 179.202 179.202 175.386 3.816 RESID 5 (I): CA 60.833 60.833 59.842 0.991 RESID 5 (I): CB 43.943 43.943 42.304 1.639 RESID 5 (I): H 8.317 8.317 7.808 0.509 RESID 6 (I): N 125.649 125.649 127.687 -2.038 RESID 6 (I): HA 4.921 4.921 4.503 0.418 RESID 6 (I): C 178.393 178.393 174.575 3.818 RESID 6 (I): CA 59.865 59.865 61.063 -1.198 RESID 6 (I): CB 40.264 40.264 39.929 0.335 RESID 6 (I): H 8.408 8.408 8.224 0.184 RESID 7 (V): N 125.741 125.741 127.448 -1.707 RESID 7 (V): HA 4.930 4.930 4.877 0.053 RESID 7 (V): C 178.215 178.215 173.951 4.264 RESID 7 (V): CA 60.363 60.363 60.284 0.079 RESID 7 (V): CB 34.759 34.759 36.247 -1.488 RESID 7 (V): H 9.155 9.155 8.814 0.341 RESID 8 (K): N 128.098 128.098 127.689 0.409 RESID 8 (K): HA 5.232 5.232 5.427 -0.195 RESID 8 (K): C 178.353 178.353 174.435 3.918 RESID 8 (K): CA 55.275 55.275 54.569 0.706 RESID 8 (K): CB 34.935 34.935 35.759 -0.824 RESID 8 (K): H 9.174 9.174 8.970 0.204 RESID 9 (W): N 125.952 125.952 127.896 -1.944 RESID 9 (W): HA 5.185 5.185 5.035 0.150 RESID 9 (W): C 176.432 176.432 175.970 0.462 RESID 9 (W): CA 57.734 57.734 56.719 1.015 RESID 9 (W): CB 31.561 31.561 32.599 -1.038 RESID 9 (W): H 8.844 8.844 8.548 0.296 RESID 10 (G): N 117.044 117.044 117.253 -0.209 RESID 10 (G): CA 47.101 47.101 45.375 1.726 RESID 10 (G): H 8.683 8.683 8.776 -0.093 RESID 11 (G): N 109.364 109.364 105.885 3.479 RESID 11 (G): C 179.353 179.353 174.472 4.881 RESID 11 (G): CA 45.460 45.460 44.721 0.739 RESID 11 (G): H 8.600 8.600 8.243 0.357 RESID 12 (Q): N 119.388 119.388 120.335 -0.947 RESID 12 (Q): HA 4.483 4.483 4.306 0.177 RESID 12 (Q): C 179.098 179.098 175.145 3.953 RESID 12 (Q): CA 54.502 54.502 54.842 -0.340 RESID 12 (Q): CB 32.178 32.178 29.942 2.236 RESID 12 (Q): H 7.865 7.865 7.904 -0.039 RESID 13 (E): N 119.756 119.756 119.828 -0.072 RESID 13 (E): HA 4.880 4.880 5.147 -0.267 RESID 13 (E): C 177.641 177.641 175.262 2.379 RESID 13 (E): CA 55.655 55.655 55.259 0.396 RESID 13 (E): CB 32.306 32.306 32.688 -0.382 RESID 13 (E): H 8.172 8.172 8.052 0.120 RESID 14 (Y): N 122.812 122.812 124.235 -1.423 RESID 14 (Y): HA 4.601 4.601 4.871 -0.270 RESID 14 (Y): C 177.990 177.990 174.753 3.237 RESID 14 (Y): CA 57.246 57.246 56.958 0.288 RESID 14 (Y): CB 40.544 40.544 40.976 -0.432 RESID 14 (Y): H 9.381 9.381 8.912 0.469 RESID 15 (S): N 118.339 118.339 117.614 0.725 RESID 15 (S): HA 4.747 4.747 5.202 -0.455 RESID 15 (S): C 178.924 178.924 173.812 5.112 RESID 15 (S): CA 58.099 58.099 57.048 1.051 RESID 15 (S): CB 63.394 63.394 64.385 -0.991 RESID 15 (S): H 8.802 8.802 8.599 0.203 RESID 16 (V): N 128.611 128.611 122.102 6.509 RESID 16 (V): HA 4.205 4.205 4.376 -0.171 RESID 16 (V): CA 62.344 62.344 60.441 1.903 RESID 16 (V): CB 32.528 32.528 34.834 -2.306 RESID 16 (V): H 9.005 9.005 8.561 0.444 RESID 17 (T): N 116.170 116.170 114.519 1.651 RESID 17 (T): HA 4.533 4.533 4.469 0.064 RESID 17 (T): C 177.649 177.649 173.892 3.757 RESID 17 (T): CA 62.331 62.331 62.218 0.113 RESID 17 (T): CB 70.040 70.040 68.441 1.599 RESID 17 (T): H 8.746 8.746 8.246 0.500 RESID 18 (T): N 107.517 107.517 113.981 -6.464 RESID 18 (T): HA 4.173 4.173 4.277 -0.104 RESID 18 (T): C 178.498 178.498 173.544 4.954 RESID 18 (T): CA 61.772 61.772 62.483 -0.711 RESID 18 (T): CB 69.121 69.121 69.067 0.054 RESID 18 (T): H 6.812 6.812 7.968 -1.156 RESID 19 (L): N 123.019 123.019 117.366 5.653 RESID 19 (L): HA 4.583 4.583 4.787 -0.204 RESID 19 (L): C 177.299 177.299 174.742 2.557 RESID 19 (L): CA 54.180 54.180 52.677 1.503 RESID 19 (L): CB 42.711 42.711 44.932 -2.221 RESID 19 (L): H 8.388 8.388 7.299 1.089 RESID 20 (S): N 117.870 117.870 112.217 5.653 RESID 20 (S): HA 4.863 4.863 5.110 -0.247 RESID 20 (S): C 177.249 177.249 175.688 1.561 RESID 20 (S): CA 56.832 56.832 56.197 0.635 RESID 20 (S): CB 67.845 67.845 66.579 1.266 RESID 20 (S): H 9.714 9.714 8.129 1.585 RESID 21 (E): N 116.130 116.130 121.379 -5.249 RESID 21 (E): HA 3.740 3.740 3.902 -0.162 RESID 21 (E): C 176.555 176.555 176.580 -0.025 RESID 21 (E): CA 59.134 59.134 59.418 -0.284 RESID 21 (E): CB 30.854 30.854 28.916 1.938 RESID 21 (E): H 8.491 8.491 9.034 -0.543 RESID 22 (D): N 115.741 115.741 115.191 0.550 RESID 22 (D): HA 4.650 4.650 4.529 0.120 RESID 22 (D): C 176.555 176.555 176.744 -0.189 RESID 22 (D): CA 55.156 55.156 54.368 0.788 RESID 22 (D): CB 42.579 42.579 40.462 2.118 RESID 22 (D): H 7.936 7.936 8.119 -0.183 RESID 23 (D): N 119.945 119.945 121.003 -1.058 RESID 23 (D): HA 4.841 4.841 4.590 0.251 RESID 23 (D): C 178.264 178.264 175.671 2.593 RESID 23 (D): CA 55.223 55.223 55.922 -0.699 RESID 23 (D): CB 42.782 42.782 43.040 -0.258 RESID 23 (D): H 7.313 7.313 8.133 -0.820 RESID 24 (T): N 107.918 107.918 105.725 2.193 RESID 24 (T): HA 5.328 5.328 4.419 0.909 RESID 24 (T): C 176.363 176.363 174.096 2.267 RESID 24 (T): CA 60.989 60.989 61.528 -0.539 RESID 24 (T): CB 74.287 74.287 71.139 3.148 RESID 24 (T): H 9.630 9.630 7.413 2.217 RESID 25 (V): N 120.192 120.192 123.040 -2.848 RESID 25 (V): HA 3.334 3.334 3.729 -0.395 RESID 25 (V): C 175.092 175.092 177.039 -1.947 RESID 25 (V): CA 67.626 67.626 66.674 0.952 RESID 25 (V): CB 32.149 32.149 31.878 0.271 RESID 25 (V): H 8.260 8.260 8.973 -0.713 RESID 26 (L): N 119.941 119.941 119.410 0.531 RESID 26 (L): HA 3.872 3.872 4.195 -0.323 RESID 26 (L): C 174.996 174.996 178.686 -3.690 RESID 26 (L): CA 58.592 58.592 57.956 0.636 RESID 26 (L): CB 41.716 41.716 41.443 0.273 RESID 26 (L): H 8.523 8.523 8.250 0.273 RESID 27 (D): N 118.322 118.322 120.016 -1.694 RESID 27 (D): HA 4.273 4.273 4.432 -0.159 RESID 27 (D): CA 58.663 58.663 57.059 1.604 RESID 27 (D): CB 40.931 40.931 41.004 -0.073 RESID 27 (D): H 7.581 7.581 8.137 -0.556 RESID 28 (L): N 122.021 122.021 121.402 0.619 RESID 28 (L): HA 4.083 4.083 4.185 -0.102 RESID 28 (L): C 175.514 175.514 178.577 -3.063 RESID 28 (L): CA 58.772 58.772 57.660 1.112 RESID 28 (L): CB 41.225 41.225 42.261 -1.036 RESID 28 (L): H 7.837 7.837 7.873 -0.036 RESID 29 (K): N 119.086 119.086 119.319 -0.233 RESID 29 (K): HA 4.520 4.520 3.895 0.625 RESID 29 (K): C 172.261 172.261 178.745 -6.484 RESID 29 (K): CA 59.787 59.787 59.882 -0.095 RESID 29 (K): CB 34.297 34.297 31.883 2.414 RESID 29 (K): H 8.467 8.467 8.702 -0.235 RESID 30 (Q): N 119.268 119.268 118.319 0.949 RESID 30 (Q): HA 3.932 3.932 4.016 -0.084 RESID 30 (Q): C 174.240 174.240 178.389 -4.149 RESID 30 (Q): CA 59.663 59.663 58.517 1.146 RESID 30 (Q): CB 27.806 27.806 28.025 -0.219 RESID 30 (Q): H 9.049 9.049 7.835 1.214 RESID 31 (F): N 121.690 121.690 120.723 0.967 RESID 31 (F): HA 4.218 4.218 4.191 0.027 RESID 31 (F): C 173.970 173.970 177.585 -3.615 RESID 31 (F): CA 61.967 61.967 61.236 0.731 RESID 31 (F): CB 39.374 39.374 39.386 -0.012 RESID 31 (F): H 8.039 8.039 7.758 0.281 RESID 32 (L): N 118.232 118.232 117.229 1.003 RESID 32 (L): HA 3.637 3.637 4.023 -0.386 RESID 32 (L): C 172.367 172.367 178.234 -5.867 RESID 32 (L): CA 57.708 57.708 57.948 -0.240 RESID 32 (L): CB 41.270 41.270 40.878 0.392 RESID 32 (L): H 8.776 8.776 8.188 0.588 RESID 33 (K): N 125.920 125.920 119.899 6.021 RESID 33 (K): HA 3.802 3.802 4.062 -0.260 RESID 33 (K): C 173.820 173.820 178.719 -4.899 RESID 33 (K): CA 60.116 60.116 58.559 1.558 RESID 33 (K): CB 31.701 31.701 31.262 0.439 RESID 33 (K): H 8.237 8.237 8.496 -0.259 RESID 34 (T): N 114.544 114.544 113.924 0.620 RESID 34 (T): HA 3.773 3.773 4.056 -0.283 RESID 34 (T): C 177.649 177.649 175.520 2.129 RESID 34 (T): CA 65.749 65.749 64.979 0.770 RESID 34 (T): CB 68.620 68.620 68.733 -0.113 RESID 34 (T): H 7.281 7.281 7.462 -0.181 RESID 35 (L): N 117.590 117.590 118.431 -0.841 RESID 35 (L): HA 4.018 4.018 4.248 -0.230 RESID 35 (L): C 175.105 175.105 177.136 -2.031 RESID 35 (L): CA 57.015 57.015 56.098 0.917 RESID 35 (L): CB 44.003 44.003 42.383 1.620 RESID 35 (L): H 6.752 6.752 7.270 -0.518 RESID 36 (T): N 104.865 104.865 108.067 -3.202 RESID 36 (T): HA 3.967 3.967 4.251 -0.284 RESID 36 (T): C 178.094 178.094 175.848 2.246 RESID 36 (T): CA 62.756 62.756 61.905 0.851 RESID 36 (T): CB 72.343 72.343 70.456 1.887 RESID 36 (T): H 7.675 7.675 7.824 -0.149 RESID 37 (G): N 109.795 109.795 110.469 -0.674 RESID 37 (G): C 179.368 179.368 173.297 6.071 RESID 37 (G): CA 45.559 45.559 45.898 -0.339 RESID 37 (G): H 7.971 7.971 8.334 -0.363 RESID 38 (V): N 122.557 122.557 122.307 0.250 RESID 38 (V): HA 3.638 3.638 4.285 -0.647 RESID 38 (V): C 177.289 177.289 174.255 3.034 RESID 38 (V): CA 62.437 62.437 60.324 2.113 RESID 38 (V): CB 31.390 31.390 33.372 -1.982 RESID 38 (V): H 7.533 7.533 7.070 0.463 RESID 39 (L): N 127.828 127.828 124.281 3.547 RESID 39 (L): HA 3.994 3.994 4.890 -0.896 RESID 39 (L): CA 54.437 54.437 50.884 3.553 RESID 39 (L): CB 40.557 40.557 40.277 0.280 RESID 39 (L): H 8.634 8.634 8.245 0.389 RESID 40 (P): HA 3.839 3.839 4.577 -0.738 RESID 40 (P): C 174.857 174.857 177.353 -2.496 RESID 40 (P): CA 66.989 66.989 64.666 2.323 RESID 40 (P): CB 32.322 32.322 31.941 0.381 RESID 41 (E): N 114.752 114.752 117.070 -2.318 RESID 41 (E): HA 4.071 4.071 4.141 -0.070 RESID 41 (E): C 176.350 176.350 177.734 -1.384 RESID 41 (E): CA 58.938 58.938 57.712 1.226 RESID 41 (E): CB 28.824 28.824 29.186 -0.362 RESID 41 (E): H 9.746 9.746 8.594 1.152 RESID 42 (R): N 118.145 118.145 116.945 1.200 RESID 42 (R): HA 4.315 4.315 4.438 -0.123 RESID 42 (R): C 177.731 177.731 176.464 1.267 RESID 42 (R): CA 55.448 55.448 56.735 -1.287 RESID 42 (R): CB 31.105 31.105 31.951 -0.846 RESID 42 (R): H 7.938 7.938 7.541 0.397 RESID 43 (Q): N 118.250 118.250 115.985 2.265 RESID 43 (Q): HA 4.251 4.251 4.440 -0.189 RESID 43 (Q): C 176.186 176.186 173.870 2.316 RESID 43 (Q): CA 56.537 56.537 54.684 1.853 RESID 43 (Q): CB 30.992 30.992 31.813 -0.821 RESID 43 (Q): H 7.034 7.034 7.593 -0.559 RESID 44 (K): N 122.693 122.693 118.419 4.274 RESID 44 (K): HA 4.464 4.464 4.714 -0.250 RESID 44 (K): C 178.040 178.040 174.473 3.567 RESID 44 (K): CA 55.552 55.552 54.596 0.956 RESID 44 (K): CB 34.325 34.325 34.763 -0.438 RESID 44 (K): H 8.806 8.806 8.071 0.735 RESID 45 (L): N 124.806 124.806 122.594 2.212 RESID 45 (L): HA 4.943 4.943 4.666 0.277 RESID 45 (L): C 176.506 176.506 178.002 -1.496 RESID 45 (L): CA 53.542 53.542 54.156 -0.614 RESID 45 (L): CB 41.821 41.821 42.110 -0.289 RESID 45 (L): H 8.704 8.704 8.651 0.053 RESID 46 (L): N 124.709 124.709 125.820 -1.111 RESID 46 (L): HA 4.358 4.358 4.104 0.254 RESID 46 (L): C 175.289 175.289 176.147 -0.858 RESID 46 (L): CA 55.759 55.759 56.280 -0.521 RESID 46 (L): CB 42.526 42.526 41.412 1.114 RESID 46 (L): H 8.751 8.751 8.769 -0.018 RESID 47 (G): N 109.276 109.276 111.466 -2.190 RESID 47 (G): C 179.057 179.057 172.605 6.452 RESID 47 (G): CA 45.560 45.560 44.846 0.714 RESID 47 (G): H 8.300 8.300 7.795 0.505 RESID 48 (L): N 119.707 119.707 120.288 -0.581 RESID 48 (L): HA 4.590 4.590 4.818 -0.228 RESID 48 (L): C 177.598 177.598 175.711 1.887 RESID 48 (L): CA 53.945 53.945 53.436 0.509 RESID 48 (L): CB 41.414 41.414 45.583 -4.169 RESID 48 (L): H 7.581 7.581 8.222 -0.641 RESID 49 (K): N 124.527 124.527 118.816 5.711 RESID 49 (K): HA 4.852 4.852 4.847 0.005 RESID 49 (K): C 178.059 178.059 175.408 2.651 RESID 49 (K): CA 55.663 55.663 54.900 0.763 RESID 49 (K): CB 37.581 37.581 33.739 3.842 RESID 49 (K): H 8.606 8.606 8.153 0.453 RESID 50 (V): N 119.184 119.184 123.741 -4.557 RESID 50 (V): HA 4.113 4.113 4.356 -0.243 RESID 50 (V): CA 61.865 61.865 60.717 1.149 RESID 50 (V): CB 34.734 34.734 34.132 0.602 RESID 50 (V): H 8.799 8.799 8.559 0.240 RESID 51 (K): N 127.069 127.069 127.937 -0.868 RESID 51 (K): HA 3.824 3.824 3.975 -0.151 RESID 51 (K): C 176.418 176.418 176.317 0.101 RESID 51 (K): CA 57.407 57.407 57.078 0.329 RESID 51 (K): CB 30.655 30.655 29.823 0.832 RESID 51 (K): H 9.451 9.451 9.315 0.136 RESID 52 (G): N 102.671 102.671 102.705 -0.034 RESID 52 (G): C 179.392 179.392 174.501 4.891 RESID 52 (G): CA 45.810 45.810 45.084 0.726 RESID 52 (G): H 8.512 8.512 8.440 0.072 RESID 53 (K): N 121.307 121.307 121.548 -0.241 RESID 53 (K): HA 4.829 4.829 4.723 0.106 RESID 53 (K): CA 53.616 53.616 53.025 0.591 RESID 53 (K): CB 33.940 33.940 33.299 0.641 RESID 53 (K): H 7.781 7.781 7.890 -0.109 RESID 54 (P): HA 4.376 4.376 4.348 0.028 RESID 54 (P): C 175.954 175.954 176.075 -0.121 RESID 54 (P): CA 63.817 63.817 62.776 1.041 RESID 54 (P): CB 32.151 32.151 29.765 2.386 RESID 55 (A): N 125.654 125.654 122.857 2.797 RESID 55 (A): HA 4.138 4.138 3.913 0.225 RESID 55 (A): C 175.977 175.977 176.840 -0.863 RESID 55 (A): CA 52.664 52.664 52.541 0.123 RESID 55 (A): CB 20.044 20.044 18.133 1.911 RESID 55 (A): H 8.114 8.114 8.188 -0.074 RESID 56 (E): N 122.313 122.313 120.865 1.448 RESID 56 (E): HA 4.215 4.215 4.041 0.174 RESID 56 (E): C 176.924 176.924 177.765 -0.841 RESID 56 (E): CA 56.089 56.089 56.481 -0.392 RESID 56 (E): CB 31.086 31.086 30.504 0.582 RESID 56 (E): H 8.179 8.179 8.362 -0.183 RESID 57 (N): N 115.140 115.140 120.990 -5.850 RESID 57 (N): HA 4.229 4.229 4.393 -0.164 RESID 57 (N): C 177.457 177.457 176.682 0.775 RESID 57 (N): CA 55.199 55.199 56.205 -1.006 RESID 57 (N): CB 39.227 39.227 38.082 1.145 RESID 57 (N): H 8.504 8.504 8.877 -0.373 RESID 58 (D): N 112.832 112.832 116.756 -3.924 RESID 58 (D): HA 4.488 4.488 4.507 -0.019 RESID 58 (D): C 177.255 177.255 176.186 1.069 RESID 58 (D): CA 53.608 53.608 54.285 -0.676 RESID 58 (D): CB 40.304 40.304 41.093 -0.789 RESID 58 (D): H 8.198 8.198 8.351 -0.153 RESID 59 (V): N 122.073 122.073 121.644 0.429 RESID 59 (V): HA 3.593 3.593 3.953 -0.360 RESID 59 (V): C 177.321 177.321 175.945 1.376 RESID 59 (V): CA 63.840 63.840 63.353 0.487 RESID 59 (V): CB 32.322 32.322 32.187 0.135 RESID 59 (V): H 7.353 7.353 7.808 -0.455 RESID 60 (K): N 125.064 125.064 126.052 -0.988 RESID 60 (K): HA 4.447 4.447 4.134 0.313 RESID 60 (K): C 174.649 174.649 177.296 -2.647 RESID 60 (K): CA 56.185 56.185 56.841 -0.656 RESID 60 (K): CB 33.105 33.105 32.689 0.416 RESID 60 (K): H 8.339 8.339 8.512 -0.173 RESID 61 (L): N 121.612 121.612 121.379 0.233 RESID 61 (L): HA 3.776 3.776 4.221 -0.445 RESID 61 (L): C 171.906 171.906 179.123 -7.217 RESID 61 (L): CA 57.987 57.987 57.051 0.936 RESID 61 (L): CB 40.832 40.832 40.950 -0.118 RESID 61 (L): H 9.423 9.423 8.460 0.963 RESID 62 (G): N 104.008 104.008 105.053 -1.045 RESID 62 (G): C 177.869 177.869 175.055 2.814 RESID 62 (G): CA 46.772 46.772 46.816 -0.044 RESID 62 (G): H 9.107 9.107 7.624 1.483 RESID 63 (A): N 122.025 122.025 123.543 -1.518 RESID 63 (A): HA 4.273 4.273 4.128 0.145 RESID 63 (A): C 174.499 174.499 178.191 -3.692 RESID 63 (A): CA 53.421 53.421 54.143 -0.722 RESID 63 (A): CB 18.816 18.816 19.014 -0.198 RESID 63 (A): H 7.755 7.755 8.063 -0.308 RESID 64 (L): N 115.454 115.454 114.150 1.304 RESID 64 (L): HA 4.068 4.068 4.534 -0.466 RESID 64 (L): C 177.197 177.197 177.861 -0.664 RESID 64 (L): CA 55.567 55.567 55.215 0.352 RESID 64 (L): CB 42.136 42.136 42.408 -0.272 RESID 64 (L): H 7.214 7.214 7.515 -0.301 RESID 65 (K): N 114.830 114.830 118.762 -3.932 RESID 65 (K): HA 3.838 3.838 4.068 -0.230 RESID 65 (K): C 177.061 177.061 176.907 0.154 RESID 65 (K): CA 56.737 56.737 58.519 -1.782 RESID 65 (K): CB 29.307 29.307 33.044 -3.737 RESID 65 (K): H 7.642 7.642 8.039 -0.397 RESID 66 (L): N 119.305 119.305 111.378 7.927 RESID 66 (L): HA 4.163 4.163 4.545 -0.382 RESID 66 (L): C 175.393 175.393 175.757 -0.364 RESID 66 (L): CA 54.847 54.847 54.522 0.325 RESID 66 (L): CB 42.712 42.712 42.521 0.191 RESID 66 (L): H 8.516 8.516 7.503 1.013 RESID 67 (K): N 121.480 121.480 120.602 0.878 RESID 67 (K): HA 4.497 4.497 4.589 -0.092 RESID 67 (K): CA 54.152 54.152 56.131 -1.979 RESID 67 (K): CB 31.999 31.999 31.652 0.346 RESID 67 (K): H 7.955 7.955 8.390 -0.435 RESID 68 (P): HA 4.169 4.169 4.298 -0.129 RESID 68 (P): C 176.609 176.609 177.726 -1.117 RESID 68 (P): CA 64.389 64.389 65.515 -1.126 RESID 68 (P): CB 32.214 32.214 32.130 0.084 RESID 69 (N): N 115.414 115.414 116.010 -0.596 RESID 69 (N): HA 3.962 3.962 4.471 -0.509 RESID 69 (N): C 178.824 178.824 175.696 3.128 RESID 69 (N): CA 55.021 55.021 54.770 0.251 RESID 69 (N): CB 37.047 37.047 37.824 -0.777 RESID 69 (N): H 8.966 8.966 8.469 0.497 RESID 70 (T): N 115.426 115.426 115.064 0.362 RESID 70 (T): HA 3.949 3.949 4.432 -0.483 RESID 70 (T): C 180.592 180.592 174.209 6.383 RESID 70 (T): CA 65.247 65.247 62.924 2.323 RESID 70 (T): CB 70.132 70.132 70.244 -0.112 RESID 70 (T): H 7.712 7.712 7.670 0.042 RESID 71 (K): N 124.603 124.603 123.816 0.787 RESID 71 (K): HA 5.179 5.179 4.913 0.266 RESID 71 (K): C 177.157 177.157 175.992 1.165 RESID 71 (K): CA 55.340 55.340 54.845 0.495 RESID 71 (K): CB 33.729 33.729 34.004 -0.275 RESID 71 (K): H 8.284 8.284 8.306 -0.022 RESID 72 (I): N 123.505 123.505 120.307 3.198 RESID 72 (I): HA 4.511 4.511 4.525 -0.014 RESID 72 (I): C 178.360 178.360 174.713 3.647 RESID 72 (I): CA 59.636 59.636 59.479 0.157 RESID 72 (I): CB 40.827 40.827 40.914 -0.087 RESID 72 (I): H 9.142 9.142 8.924 0.218 RESID 73 (M): N 123.090 123.090 120.948 2.142 RESID 73 (M): HA 5.122 5.122 4.968 0.154 RESID 73 (M): C 179.095 179.095 175.306 3.789 RESID 73 (M): CA 54.949 54.949 54.912 0.037 RESID 73 (M): CB 35.143 35.143 35.835 -0.692 RESID 73 (M): H 8.556 8.556 8.821 -0.265 RESID 74 (M): N 124.481 124.481 122.135 2.346 RESID 74 (M): HA 5.288 5.288 4.776 0.512 RESID 74 (M): C 178.476 178.476 175.386 3.090 RESID 74 (M): CA 54.862 54.862 55.177 -0.315 RESID 74 (M): CB 36.294 36.294 34.228 2.066 RESID 74 (M): H 8.924 8.924 8.955 -0.031 RESID 75 (M): N 123.963 123.963 124.852 -0.889 RESID 75 (M): HA 5.093 5.093 4.892 0.201 RESID 75 (M): C 177.842 177.842 175.082 2.760 RESID 75 (M): CA 54.265 54.265 54.539 -0.274 RESID 75 (M): CB 35.566 35.566 32.765 2.801 RESID 75 (M): H 9.112 9.112 8.163 0.949 RESID 76 (G): N 109.773 109.773 111.389 -1.616 RESID 76 (G): C 180.165 180.165 172.728 7.437 RESID 76 (G): CA 45.901 45.901 45.587 0.314 RESID 76 (G): H 8.711 8.711 8.440 0.271 RESID 77 (T): N 113.345 113.345 113.709 -0.364 RESID 77 (T): HA 4.787 4.787 4.822 -0.035 RESID 77 (T): C 178.955 178.955 173.367 5.588 RESID 77 (T): CA 60.728 60.728 60.797 -0.069 RESID 77 (T): CB 71.481 71.481 71.435 0.046 RESID 77 (T): H 8.280 8.280 8.072 0.208 RESID 78 (R): N 122.844 122.844 123.243 -0.399 RESID 78 (R): HA 4.148 4.148 4.426 -0.278 RESID 78 (R): C 177.011 177.011 176.001 1.010 RESID 78 (R): CA 56.881 56.881 54.521 2.360 RESID 78 (R): CB 31.607 31.607 31.369 0.238 RESID 78 (R): H 8.852 8.852 8.539 0.313 RESID 79 (E): N 122.181 122.181 120.886 1.295 RESID 79 (E): HA 4.206 4.206 4.418 -0.212 RESID 79 (E): C 176.784 176.784 177.006 -0.222 RESID 79 (E): CA 57.007 57.007 55.686 1.321 RESID 79 (E): CB 30.764 30.764 30.602 0.162 RESID 79 (E): H 8.300 8.300 8.326 -0.026 RESID 80 (E): N 126.965 126.965 120.489 6.476 RESID 80 (E): HA 4.049 4.049 4.203 -0.154 RESID 80 (E): CA 58.328 58.328 57.575 0.753 RESID 80 (E): CB 31.287 31.287 29.684 1.603 RESID 80 (E): H 8.015 8.015 8.715 -0.700 N HA C CA CB H RESID 3 (L): 0.460 -0.153 ----- -0.242 0.234 0.215 RESID 4 (P): ----- -0.142 4.147 1.033 -0.759 ----- RESID 5 (I): 3.669 -0.339 3.816 0.991 1.639 0.509 RESID 6 (I): -2.038 0.418 3.818 -1.198 0.335 0.184 RESID 7 (V): -1.707 0.053 4.264 0.079 -1.488 0.341 RESID 8 (K): 0.409 -0.195 3.918 0.706 -0.824 0.204 RESID 9 (W): -1.944 0.150 0.462 1.015 -1.038 0.296 RESID 10 (G): -0.209 ----- ----- 1.726 ----- -0.093 RESID 11 (G): 3.479 ----- 4.881 0.739 ----- 0.357 RESID 12 (Q): -0.947 0.177 3.953 -0.340 2.236 -0.039 RESID 13 (E): -0.072 -0.267 2.379 0.396 -0.382 0.120 RESID 14 (Y): -1.423 -0.270 3.237 0.288 -0.432 0.469 RESID 15 (S): 0.725 -0.455 5.112 1.051 -0.991 0.203 RESID 16 (V): 6.509 -0.171 ----- 1.903 -2.306 0.444 RESID 17 (T): 1.651 0.064 3.757 0.113 1.599 0.500 RESID 18 (T): -6.464 -0.104 4.954 -0.711 0.054 -1.156 RESID 19 (L): 5.653 -0.204 2.557 1.503 -2.221 1.089 RESID 20 (S): 5.653 -0.247 1.561 0.635 1.266 1.585 RESID 21 (E): -5.249 -0.162 -0.025 -0.284 1.938 -0.543 RESID 22 (D): 0.550 0.120 -0.189 0.788 2.118 -0.183 RESID 23 (D): -1.058 0.251 2.593 -0.699 -0.258 -0.820 RESID 24 (T): 2.193 0.909 2.267 -0.539 3.148 2.217 RESID 25 (V): -2.848 -0.395 -1.947 0.952 0.271 -0.713 RESID 26 (L): 0.531 -0.323 -3.690 0.636 0.273 0.273 RESID 27 (D): -1.694 -0.159 ----- 1.604 -0.073 -0.556 RESID 28 (L): 0.619 -0.102 -3.063 1.112 -1.036 -0.036 RESID 29 (K): -0.233 0.625 -6.484 -0.095 2.414 -0.235 RESID 30 (Q): 0.949 -0.084 -4.149 1.146 -0.219 1.214 RESID 31 (F): 0.967 0.027 -3.615 0.731 -0.012 0.281 RESID 32 (L): 1.003 -0.386 -5.867 -0.240 0.392 0.588 RESID 33 (K): 6.021 -0.260 -4.899 1.558 0.439 -0.259 RESID 34 (T): 0.620 -0.283 2.129 0.770 -0.113 -0.181 RESID 35 (L): -0.841 -0.230 -2.031 0.917 1.620 -0.518 RESID 36 (T): -3.202 -0.284 2.246 0.851 1.887 -0.149 RESID 37 (G): -0.674 ----- 6.071 -0.339 ----- -0.363 RESID 38 (V): 0.250 -0.647 3.034 2.113 -1.982 0.463 RESID 39 (L): 3.547 -0.896 ----- 3.553 0.280 0.389 RESID 40 (P): ----- -0.738 -2.496 2.323 0.381 ----- RESID 41 (E): -2.318 -0.070 -1.384 1.226 -0.362 1.152 RESID 42 (R): 1.200 -0.123 1.267 -1.287 -0.846 0.397 RESID 43 (Q): 2.265 -0.189 2.316 1.853 -0.821 -0.559 RESID 44 (K): 4.274 -0.250 3.567 0.956 -0.438 0.735 RESID 45 (L): 2.212 0.277 -1.496 -0.614 -0.289 0.053 RESID 46 (L): -1.111 0.254 -0.858 -0.521 1.114 -0.018 RESID 47 (G): -2.190 ----- 6.452 0.714 ----- 0.505 RESID 48 (L): -0.581 -0.228 1.887 0.509 -4.169 -0.641 RESID 49 (K): 5.711 0.005 2.651 0.763 3.842 0.453 RESID 50 (V): -4.557 -0.243 ----- 1.149 0.602 0.240 RESID 51 (K): -0.868 -0.151 0.101 0.329 0.832 0.136 RESID 52 (G): -0.034 ----- 4.891 0.726 ----- 0.072 RESID 53 (K): -0.241 0.106 ----- 0.591 0.641 -0.109 RESID 54 (P): ----- 0.028 -0.121 1.041 2.386 ----- RESID 55 (A): 2.797 0.225 -0.863 0.123 1.911 -0.074 RESID 56 (E): 1.448 0.174 -0.841 -0.392 0.582 -0.183 RESID 57 (N): -5.850 -0.164 0.775 -1.006 1.145 -0.373 RESID 58 (D): -3.924 -0.019 1.069 -0.676 -0.789 -0.153 RESID 59 (V): 0.429 -0.360 1.376 0.487 0.135 -0.455 RESID 60 (K): -0.988 0.313 -2.647 -0.656 0.416 -0.173 RESID 61 (L): 0.233 -0.445 -7.217 0.936 -0.118 0.963 RESID 62 (G): -1.045 ----- 2.814 -0.044 ----- 1.483 RESID 63 (A): -1.518 0.145 -3.692 -0.722 -0.198 -0.308 RESID 64 (L): 1.304 -0.466 -0.664 0.352 -0.272 -0.301 RESID 65 (K): -3.932 -0.230 0.154 -1.782 -3.737 -0.397 RESID 66 (L): 7.927 -0.382 -0.364 0.325 0.191 1.013 RESID 67 (K): 0.878 -0.092 ----- -1.979 0.346 -0.435 RESID 68 (P): ----- -0.129 -1.117 -1.126 0.084 ----- RESID 69 (N): -0.596 -0.509 3.128 0.251 -0.777 0.497 RESID 70 (T): 0.362 -0.483 6.383 2.323 -0.112 0.042 RESID 71 (K): 0.787 0.266 1.165 0.495 -0.275 -0.022 RESID 72 (I): 3.198 -0.014 3.647 0.157 -0.087 0.218 RESID 73 (M): 2.142 0.154 3.789 0.037 -0.692 -0.265 RESID 74 (M): 2.346 0.512 3.090 -0.315 2.066 -0.031 RESID 75 (M): -0.889 0.201 2.760 -0.274 2.801 0.949 RESID 76 (G): -1.616 ----- 7.437 0.314 ----- 0.271 RESID 77 (T): -0.364 -0.035 5.588 -0.069 0.046 0.208 RESID 78 (R): -0.399 -0.278 1.010 2.360 0.238 0.313 RESID 79 (E): 1.295 -0.212 -0.222 1.321 0.162 -0.026 RESID 80 (E): 6.476 -0.154 ----- 0.753 1.603 -0.700 DATA CS_STAT_INFO N RMS: 2.852 ppm Count: 75 Average Difference: -0.398 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 86 Average Difference: 0.064 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 3.418 ppm Count: 70 Average Difference: -1.127 +/- 3.250 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 79 Average Difference: -0.471 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.416 ppm Count: 72 Average Difference: -0.199 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 75 Average Difference: -0.140 +/- 0.582 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.014 126.014 125.010 1.004 RESID 2 (A): HA 4.033 4.033 4.603 -0.570 RESID 2 (A): C 176.202 176.202 175.924 0.278 RESID 2 (A): CA 53.215 53.215 51.251 1.964 RESID 2 (A): CB 19.376 19.376 20.380 -1.004 RESID 2 (A): H 8.410 8.410 8.443 -0.033 RESID 3 (L): N 123.255 123.255 122.860 0.395 RESID 3 (L): HA 4.646 4.646 4.742 -0.096 RESID 3 (L): CA 51.817 51.817 51.859 -0.042 RESID 3 (L): CB 43.557 43.557 43.273 0.284 RESID 3 (L): H 8.271 8.271 8.287 -0.016 RESID 4 (P): HA 4.606 4.606 4.759 -0.153 RESID 4 (P): C 179.796 179.796 175.656 4.140 RESID 4 (P): CA 63.240 63.240 62.214 1.026 RESID 4 (P): CB 32.070 32.070 32.821 -0.751 RESID 5 (I): N 122.161 122.161 118.370 3.791 RESID 5 (I): HA 4.359 4.359 4.710 -0.351 RESID 5 (I): C 179.202 179.202 175.453 3.749 RESID 5 (I): CA 60.833 60.833 59.896 0.937 RESID 5 (I): CB 43.943 43.943 42.375 1.568 RESID 5 (I): H 8.317 8.317 7.820 0.497 RESID 6 (I): N 125.649 125.649 127.654 -2.005 RESID 6 (I): HA 4.921 4.921 4.577 0.344 RESID 6 (I): C 178.393 178.393 174.674 3.719 RESID 6 (I): CA 59.865 59.865 61.018 -1.153 RESID 6 (I): CB 40.264 40.264 39.885 0.379 RESID 6 (I): H 8.408 8.408 8.227 0.181 RESID 7 (V): N 125.741 125.741 127.580 -1.839 RESID 7 (V): HA 4.930 4.930 4.702 0.228 RESID 7 (V): C 178.215 178.215 173.939 4.276 RESID 7 (V): CA 60.363 60.363 60.480 -0.117 RESID 7 (V): CB 34.759 34.759 36.049 -1.290 RESID 7 (V): H 9.155 9.155 9.038 0.117 RESID 8 (K): N 128.098 128.098 128.259 -0.161 RESID 8 (K): HA 5.232 5.232 5.394 -0.162 RESID 8 (K): C 178.353 178.353 174.335 4.018 RESID 8 (K): CA 55.275 55.275 54.711 0.564 RESID 8 (K): CB 34.935 34.935 35.353 -0.418 RESID 8 (K): H 9.174 9.174 8.753 0.421 RESID 9 (W): N 125.952 125.952 128.171 -2.219 RESID 9 (W): HA 5.185 5.185 5.027 0.158 RESID 9 (W): C 176.432 176.432 175.958 0.474 RESID 9 (W): CA 57.734 57.734 56.662 1.072 RESID 9 (W): CB 31.561 31.561 32.912 -1.351 RESID 9 (W): H 8.844 8.844 8.441 0.403 RESID 10 (G): N 117.044 117.044 115.644 1.400 RESID 10 (G): CA 47.101 47.101 45.508 1.593 RESID 10 (G): H 8.683 8.683 8.810 -0.127 RESID 11 (G): N 109.364 109.364 105.431 3.933 RESID 11 (G): C 179.353 179.353 174.959 4.394 RESID 11 (G): CA 45.460 45.460 45.026 0.434 RESID 11 (G): H 8.600 8.600 8.372 0.228 RESID 12 (Q): N 119.388 119.388 120.403 -1.015 RESID 12 (Q): HA 4.483 4.483 4.330 0.153 RESID 12 (Q): C 179.098 179.098 174.815 4.283 RESID 12 (Q): CA 54.502 54.502 54.829 -0.327 RESID 12 (Q): CB 32.178 32.178 30.067 2.111 RESID 12 (Q): H 7.865 7.865 7.856 0.009 RESID 13 (E): N 119.756 119.756 119.344 0.412 RESID 13 (E): HA 4.880 4.880 5.263 -0.383 RESID 13 (E): C 177.641 177.641 175.352 2.289 RESID 13 (E): CA 55.655 55.655 55.072 0.583 RESID 13 (E): CB 32.306 32.306 32.816 -0.510 RESID 13 (E): H 8.172 8.172 8.044 0.128 RESID 14 (Y): N 122.812 122.812 123.942 -1.130 RESID 14 (Y): HA 4.601 4.601 4.831 -0.230 RESID 14 (Y): C 177.990 177.990 174.883 3.107 RESID 14 (Y): CA 57.246 57.246 56.846 0.400 RESID 14 (Y): CB 40.544 40.544 41.297 -0.753 RESID 14 (Y): H 9.381 9.381 8.803 0.578 RESID 15 (S): N 118.339 118.339 119.063 -0.724 RESID 15 (S): HA 4.747 4.747 5.343 -0.596 RESID 15 (S): C 178.924 178.924 173.549 5.375 RESID 15 (S): CA 58.099 58.099 57.387 0.712 RESID 15 (S): CB 63.394 63.394 64.848 -1.454 RESID 15 (S): H 8.802 8.802 8.633 0.169 RESID 16 (V): N 128.611 128.611 121.500 7.111 RESID 16 (V): HA 4.205 4.205 4.411 -0.206 RESID 16 (V): CA 62.344 62.344 60.344 2.000 RESID 16 (V): CB 32.528 32.528 34.446 -1.918 RESID 16 (V): H 9.005 9.005 8.719 0.286 RESID 17 (T): N 116.170 116.170 113.762 2.408 RESID 17 (T): HA 4.533 4.533 4.495 0.038 RESID 17 (T): C 177.649 177.649 173.986 3.663 RESID 17 (T): CA 62.331 62.331 62.422 -0.091 RESID 17 (T): CB 70.040 70.040 68.874 1.166 RESID 17 (T): H 8.746 8.746 8.330 0.416 RESID 18 (T): N 107.517 107.517 113.906 -6.389 RESID 18 (T): HA 4.173 4.173 4.257 -0.084 RESID 18 (T): C 178.498 178.498 173.646 4.852 RESID 18 (T): CA 61.772 61.772 62.363 -0.591 RESID 18 (T): CB 69.121 69.121 69.007 0.114 RESID 18 (T): H 6.812 6.812 8.019 -1.207 RESID 19 (L): N 123.019 123.019 116.779 6.240 RESID 19 (L): HA 4.583 4.583 4.802 -0.219 RESID 19 (L): C 177.299 177.299 174.637 2.662 RESID 19 (L): CA 54.180 54.180 52.544 1.636 RESID 19 (L): CB 42.711 42.711 44.907 -2.196 RESID 19 (L): H 8.388 8.388 7.312 1.076 RESID 20 (S): N 117.870 117.870 112.822 5.048 RESID 20 (S): HA 4.863 4.863 5.136 -0.273 RESID 20 (S): C 177.249 177.249 175.611 1.638 RESID 20 (S): CA 56.832 56.832 56.189 0.643 RESID 20 (S): CB 67.845 67.845 66.483 1.362 RESID 20 (S): H 9.714 9.714 8.143 1.571 RESID 21 (E): N 116.130 116.130 121.158 -5.028 RESID 21 (E): HA 3.740 3.740 3.955 -0.215 RESID 21 (E): C 176.555 176.555 176.477 0.078 RESID 21 (E): CA 59.134 59.134 59.188 -0.055 RESID 21 (E): CB 30.854 30.854 28.809 2.045 RESID 21 (E): H 8.491 8.491 9.018 -0.527 RESID 22 (D): N 115.741 115.741 117.367 -1.626 RESID 22 (D): HA 4.650 4.650 4.592 0.058 RESID 22 (D): C 176.555 176.555 176.932 -0.377 RESID 22 (D): CA 55.156 55.156 55.629 -0.473 RESID 22 (D): CB 42.579 42.579 40.037 2.542 RESID 22 (D): H 7.936 7.936 8.481 -0.545 RESID 23 (D): N 119.945 119.945 120.057 -0.112 RESID 23 (D): HA 4.841 4.841 4.584 0.257 RESID 23 (D): C 178.264 178.264 175.636 2.628 RESID 23 (D): CA 55.223 55.223 56.447 -1.224 RESID 23 (D): CB 42.782 42.782 42.439 0.343 RESID 23 (D): H 7.313 7.313 8.194 -0.881 RESID 24 (T): N 107.918 107.918 107.472 0.446 RESID 24 (T): HA 5.328 5.328 4.498 0.830 RESID 24 (T): C 176.363 176.363 174.335 2.028 RESID 24 (T): CA 60.989 60.989 61.690 -0.701 RESID 24 (T): CB 74.287 74.287 70.632 3.655 RESID 24 (T): H 9.630 9.630 7.540 2.090 RESID 25 (V): N 120.192 120.192 123.193 -3.001 RESID 25 (V): HA 3.334 3.334 3.634 -0.300 RESID 25 (V): C 175.092 175.092 177.175 -2.083 RESID 25 (V): CA 67.626 67.626 67.422 0.204 RESID 25 (V): CB 32.149 32.149 32.079 0.070 RESID 25 (V): H 8.260 8.260 9.025 -0.765 RESID 26 (L): N 119.941 119.941 118.883 1.058 RESID 26 (L): HA 3.872 3.872 4.139 -0.267 RESID 26 (L): C 174.996 174.996 178.510 -3.514 RESID 26 (L): CA 58.592 58.592 57.710 0.882 RESID 26 (L): CB 41.716 41.716 41.434 0.282 RESID 26 (L): H 8.523 8.523 8.068 0.455 RESID 27 (D): N 118.322 118.322 119.991 -1.669 RESID 27 (D): HA 4.273 4.273 4.437 -0.164 RESID 27 (D): CA 58.663 58.663 57.032 1.631 RESID 27 (D): CB 40.931 40.931 41.030 -0.099 RESID 27 (D): H 7.581 7.581 8.122 -0.541 RESID 28 (L): N 122.021 122.021 121.448 0.573 RESID 28 (L): HA 4.083 4.083 4.188 -0.105 RESID 28 (L): C 175.514 175.514 178.606 -3.092 RESID 28 (L): CA 58.772 58.772 57.789 0.983 RESID 28 (L): CB 41.225 41.225 42.346 -1.121 RESID 28 (L): H 7.837 7.837 7.858 -0.021 RESID 29 (K): N 119.086 119.086 118.672 0.414 RESID 29 (K): HA 4.520 4.520 3.921 0.599 RESID 29 (K): C 172.261 172.261 178.814 -6.553 RESID 29 (K): CA 59.787 59.787 59.921 -0.134 RESID 29 (K): CB 34.297 34.297 31.835 2.462 RESID 29 (K): H 8.467 8.467 8.690 -0.223 RESID 30 (Q): N 119.268 119.268 118.326 0.942 RESID 30 (Q): HA 3.932 3.932 4.020 -0.088 RESID 30 (Q): C 174.240 174.240 178.351 -4.111 RESID 30 (Q): CA 59.663 59.663 58.502 1.161 RESID 30 (Q): CB 27.806 27.806 28.004 -0.198 RESID 30 (Q): H 9.049 9.049 7.821 1.228 RESID 31 (F): N 121.690 121.690 120.874 0.816 RESID 31 (F): HA 4.218 4.218 4.193 0.025 RESID 31 (F): C 173.970 173.970 177.529 -3.559 RESID 31 (F): CA 61.967 61.967 61.118 0.849 RESID 31 (F): CB 39.374 39.374 39.322 0.052 RESID 31 (F): H 8.039 8.039 7.768 0.271 RESID 32 (L): N 118.232 118.232 117.104 1.128 RESID 32 (L): HA 3.637 3.637 3.978 -0.341 RESID 32 (L): C 172.367 172.367 178.188 -5.821 RESID 32 (L): CA 57.708 57.708 57.800 -0.092 RESID 32 (L): CB 41.270 41.270 40.834 0.436 RESID 32 (L): H 8.776 8.776 8.188 0.588 RESID 33 (K): N 125.920 125.920 120.094 5.826 RESID 33 (K): HA 3.802 3.802 4.025 -0.223 RESID 33 (K): C 173.820 173.820 178.658 -4.838 RESID 33 (K): CA 60.116 60.116 58.788 1.328 RESID 33 (K): CB 31.701 31.701 31.171 0.530 RESID 33 (K): H 8.237 8.237 8.490 -0.253 RESID 34 (T): N 114.544 114.544 113.348 1.196 RESID 34 (T): HA 3.773 3.773 4.063 -0.290 RESID 34 (T): C 177.649 177.649 175.651 1.998 RESID 34 (T): CA 65.749 65.749 64.653 1.096 RESID 34 (T): CB 68.620 68.620 68.650 -0.030 RESID 34 (T): H 7.281 7.281 7.499 -0.218 RESID 35 (L): N 117.590 117.590 119.312 -1.722 RESID 35 (L): HA 4.018 4.018 4.171 -0.153 RESID 35 (L): C 175.105 175.105 177.921 -2.816 RESID 35 (L): CA 57.015 57.015 56.097 0.918 RESID 35 (L): CB 44.003 44.003 42.327 1.676 RESID 35 (L): H 6.752 6.752 7.440 -0.688 RESID 36 (T): N 104.865 104.865 108.181 -3.316 RESID 36 (T): HA 3.967 3.967 4.419 -0.452 RESID 36 (T): C 178.094 178.094 176.122 1.972 RESID 36 (T): CA 62.756 62.756 62.497 0.259 RESID 36 (T): CB 72.343 72.343 71.168 1.175 RESID 36 (T): H 7.675 7.675 8.029 -0.354 RESID 37 (G): N 109.795 109.795 110.781 -0.986 RESID 37 (G): C 179.368 179.368 173.633 5.735 RESID 37 (G): CA 45.559 45.559 45.848 -0.289 RESID 37 (G): H 7.971 7.971 8.447 -0.476 RESID 38 (V): N 122.557 122.557 122.873 -0.316 RESID 38 (V): HA 3.638 3.638 4.199 -0.561 RESID 38 (V): C 177.289 177.289 174.722 2.567 RESID 38 (V): CA 62.437 62.437 61.504 0.933 RESID 38 (V): CB 31.390 31.390 32.222 -0.832 RESID 38 (V): H 7.533 7.533 6.968 0.565 RESID 39 (L): N 127.828 127.828 121.129 6.699 RESID 39 (L): HA 3.994 3.994 4.841 -0.847 RESID 39 (L): CA 54.437 54.437 51.022 3.415 RESID 39 (L): CB 40.557 40.557 40.460 0.097 RESID 39 (L): H 8.634 8.634 8.341 0.293 RESID 40 (P): HA 3.839 3.839 4.522 -0.683 RESID 40 (P): C 174.857 174.857 177.368 -2.511 RESID 40 (P): CA 66.989 66.989 64.715 2.274 RESID 40 (P): CB 32.322 32.322 32.036 0.286 RESID 41 (E): N 114.752 114.752 116.045 -1.293 RESID 41 (E): HA 4.071 4.071 4.144 -0.073 RESID 41 (E): C 176.350 176.350 177.725 -1.375 RESID 41 (E): CA 58.938 58.938 57.913 1.025 RESID 41 (E): CB 28.824 28.824 28.721 0.103 RESID 41 (E): H 9.746 9.746 8.623 1.123 RESID 42 (R): N 118.145 118.145 117.386 0.759 RESID 42 (R): HA 4.315 4.315 4.449 -0.134 RESID 42 (R): C 177.731 177.731 176.277 1.454 RESID 42 (R): CA 55.448 55.448 56.727 -1.279 RESID 42 (R): CB 31.105 31.105 31.957 -0.852 RESID 42 (R): H 7.938 7.938 7.464 0.474 RESID 43 (Q): N 118.250 118.250 116.362 1.888 RESID 43 (Q): HA 4.251 4.251 4.565 -0.314 RESID 43 (Q): C 176.186 176.186 174.162 2.024 RESID 43 (Q): CA 56.537 56.537 54.575 1.962 RESID 43 (Q): CB 30.992 30.992 32.518 -1.526 RESID 43 (Q): H 7.034 7.034 7.502 -0.468 RESID 44 (K): N 122.693 122.693 120.140 2.553 RESID 44 (K): HA 4.464 4.464 4.666 -0.202 RESID 44 (K): C 178.040 178.040 175.011 3.029 RESID 44 (K): CA 55.552 55.552 55.119 0.433 RESID 44 (K): CB 34.325 34.325 34.407 -0.082 RESID 44 (K): H 8.806 8.806 8.138 0.668 RESID 45 (L): N 124.806 124.806 125.611 -0.805 RESID 45 (L): HA 4.943 4.943 4.672 0.271 RESID 45 (L): C 176.506 176.506 177.357 -0.851 RESID 45 (L): CA 53.542 53.542 54.082 -0.540 RESID 45 (L): CB 41.821 41.821 41.669 0.152 RESID 45 (L): H 8.704 8.704 8.771 -0.067 RESID 46 (L): N 124.709 124.709 123.670 1.039 RESID 46 (L): HA 4.358 4.358 4.055 0.303 RESID 46 (L): C 175.289 175.289 177.230 -1.941 RESID 46 (L): CA 55.759 55.759 56.605 -0.846 RESID 46 (L): CB 42.526 42.526 42.363 0.163 RESID 46 (L): H 8.751 8.751 7.992 0.759 RESID 47 (G): N 109.276 109.276 112.708 -3.432 RESID 47 (G): C 179.057 179.057 172.572 6.485 RESID 47 (G): CA 45.560 45.560 45.337 0.223 RESID 47 (G): H 8.300 8.300 8.365 -0.065 RESID 48 (L): N 119.707 119.707 121.583 -1.876 RESID 48 (L): HA 4.590 4.590 4.692 -0.102 RESID 48 (L): C 177.598 177.598 175.280 2.318 RESID 48 (L): CA 53.945 53.945 53.793 0.152 RESID 48 (L): CB 41.414 41.414 46.597 -5.183 RESID 48 (L): H 7.581 7.581 8.226 -0.645 RESID 49 (K): N 124.527 124.527 121.727 2.800 RESID 49 (K): HA 4.852 4.852 4.693 0.159 RESID 49 (K): C 178.059 178.059 175.699 2.360 RESID 49 (K): CA 55.663 55.663 54.928 0.735 RESID 49 (K): CB 37.581 37.581 33.220 4.361 RESID 49 (K): H 8.606 8.606 8.242 0.364 RESID 50 (V): N 119.184 119.184 123.702 -4.518 RESID 50 (V): HA 4.113 4.113 4.334 -0.221 RESID 50 (V): CA 61.865 61.865 60.637 1.228 RESID 50 (V): CB 34.734 34.734 34.235 0.499 RESID 50 (V): H 8.799 8.799 8.487 0.312 RESID 51 (K): N 127.069 127.069 128.276 -1.207 RESID 51 (K): HA 3.824 3.824 3.951 -0.127 RESID 51 (K): C 176.418 176.418 176.171 0.247 RESID 51 (K): CA 57.407 57.407 57.045 0.362 RESID 51 (K): CB 30.655 30.655 30.063 0.592 RESID 51 (K): H 9.451 9.451 9.299 0.152 RESID 52 (G): N 102.671 102.671 103.288 -0.617 RESID 52 (G): C 179.392 179.392 174.137 5.255 RESID 52 (G): CA 45.810 45.810 45.017 0.793 RESID 52 (G): H 8.512 8.512 8.506 0.006 RESID 53 (K): N 121.307 121.307 120.764 0.543 RESID 53 (K): HA 4.829 4.829 4.767 0.062 RESID 53 (K): CA 53.616 53.616 52.969 0.647 RESID 53 (K): CB 33.940 33.940 33.964 -0.024 RESID 53 (K): H 7.781 7.781 7.891 -0.110 RESID 54 (P): HA 4.376 4.376 4.391 -0.015 RESID 54 (P): C 175.954 175.954 176.001 -0.047 RESID 54 (P): CA 63.817 63.817 62.810 1.007 RESID 54 (P): CB 32.151 32.151 29.888 2.263 RESID 55 (A): N 125.654 125.654 123.037 2.617 RESID 55 (A): HA 4.138 4.138 3.925 0.213 RESID 55 (A): C 175.977 175.977 176.707 -0.730 RESID 55 (A): CA 52.664 52.664 52.599 0.065 RESID 55 (A): CB 20.044 20.044 18.268 1.776 RESID 55 (A): H 8.114 8.114 8.188 -0.074 RESID 56 (E): N 122.313 122.313 121.634 0.679 RESID 56 (E): HA 4.215 4.215 4.086 0.129 RESID 56 (E): C 176.924 176.924 177.742 -0.818 RESID 56 (E): CA 56.089 56.089 55.947 0.142 RESID 56 (E): CB 31.086 31.086 30.627 0.459 RESID 56 (E): H 8.179 8.179 8.387 -0.208 RESID 57 (N): N 115.140 115.140 121.182 -6.042 RESID 57 (N): HA 4.229 4.229 4.416 -0.187 RESID 57 (N): C 177.457 177.457 176.907 0.550 RESID 57 (N): CA 55.199 55.199 56.133 -0.934 RESID 57 (N): CB 39.227 39.227 38.165 1.062 RESID 57 (N): H 8.504 8.504 8.921 -0.417 RESID 58 (D): N 112.832 112.832 116.437 -3.605 RESID 58 (D): HA 4.488 4.488 4.548 -0.060 RESID 58 (D): C 177.255 177.255 176.486 0.769 RESID 58 (D): CA 53.608 53.608 54.016 -0.408 RESID 58 (D): CB 40.304 40.304 41.096 -0.792 RESID 58 (D): H 8.198 8.198 8.350 -0.152 RESID 59 (V): N 122.073 122.073 120.607 1.466 RESID 59 (V): HA 3.593 3.593 4.039 -0.446 RESID 59 (V): C 177.321 177.321 175.085 2.236 RESID 59 (V): CA 63.840 63.840 62.428 1.412 RESID 59 (V): CB 32.322 32.322 32.781 -0.459 RESID 59 (V): H 7.353 7.353 7.795 -0.442 RESID 60 (K): N 125.064 125.064 125.758 -0.694 RESID 60 (K): HA 4.447 4.447 4.190 0.257 RESID 60 (K): C 174.649 174.649 177.268 -2.619 RESID 60 (K): CA 56.185 56.185 56.673 -0.488 RESID 60 (K): CB 33.105 33.105 32.961 0.144 RESID 60 (K): H 8.339 8.339 8.314 0.025 RESID 61 (L): N 121.612 121.612 121.582 0.030 RESID 61 (L): HA 3.776 3.776 4.211 -0.435 RESID 61 (L): C 171.906 171.906 179.035 -7.129 RESID 61 (L): CA 57.987 57.987 57.079 0.908 RESID 61 (L): CB 40.832 40.832 40.928 -0.096 RESID 61 (L): H 9.423 9.423 8.526 0.897 RESID 62 (G): N 104.008 104.008 105.023 -1.015 RESID 62 (G): C 177.869 177.869 175.046 2.823 RESID 62 (G): CA 46.772 46.772 46.824 -0.052 RESID 62 (G): H 9.107 9.107 7.613 1.494 RESID 63 (A): N 122.025 122.025 123.289 -1.264 RESID 63 (A): HA 4.273 4.273 4.215 0.058 RESID 63 (A): C 174.499 174.499 178.301 -3.802 RESID 63 (A): CA 53.421 53.421 54.297 -0.876 RESID 63 (A): CB 18.816 18.816 18.801 0.015 RESID 63 (A): H 7.755 7.755 8.023 -0.268 RESID 64 (L): N 115.454 115.454 113.829 1.625 RESID 64 (L): HA 4.068 4.068 4.533 -0.465 RESID 64 (L): C 177.197 177.197 177.714 -0.517 RESID 64 (L): CA 55.567 55.567 55.430 0.137 RESID 64 (L): CB 42.136 42.136 42.272 -0.136 RESID 64 (L): H 7.214 7.214 7.508 -0.294 RESID 65 (K): N 114.830 114.830 118.583 -3.753 RESID 65 (K): HA 3.838 3.838 4.092 -0.254 RESID 65 (K): C 177.061 177.061 177.028 0.033 RESID 65 (K): CA 56.737 56.737 58.598 -1.861 RESID 65 (K): CB 29.307 29.307 33.003 -3.696 RESID 65 (K): H 7.642 7.642 7.946 -0.304 RESID 66 (L): N 119.305 119.305 111.314 7.991 RESID 66 (L): HA 4.163 4.163 4.561 -0.398 RESID 66 (L): C 175.393 175.393 175.808 -0.415 RESID 66 (L): CA 54.847 54.847 54.499 0.348 RESID 66 (L): CB 42.712 42.712 42.617 0.095 RESID 66 (L): H 8.516 8.516 7.498 1.018 RESID 67 (K): N 121.480 121.480 120.542 0.938 RESID 67 (K): HA 4.497 4.497 4.568 -0.071 RESID 67 (K): CA 54.152 54.152 56.111 -1.959 RESID 67 (K): CB 31.999 31.999 31.614 0.385 RESID 67 (K): H 7.955 7.955 8.392 -0.437 RESID 68 (P): HA 4.169 4.169 4.283 -0.114 RESID 68 (P): C 176.609 176.609 177.746 -1.137 RESID 68 (P): CA 64.389 64.389 65.450 -1.060 RESID 68 (P): CB 32.214 32.214 32.105 0.109 RESID 69 (N): N 115.414 115.414 114.936 0.478 RESID 69 (N): HA 3.962 3.962 4.418 -0.456 RESID 69 (N): C 178.824 178.824 175.091 3.733 RESID 69 (N): CA 55.021 55.021 54.804 0.217 RESID 69 (N): CB 37.047 37.047 37.616 -0.569 RESID 69 (N): H 8.966 8.966 8.504 0.462 RESID 70 (T): N 115.426 115.426 115.576 -0.150 RESID 70 (T): HA 3.949 3.949 4.375 -0.426 RESID 70 (T): C 180.592 180.592 174.348 6.244 RESID 70 (T): CA 65.247 65.247 63.050 2.197 RESID 70 (T): CB 70.132 70.132 69.880 0.252 RESID 70 (T): H 7.712 7.712 7.628 0.084 RESID 71 (K): N 124.603 124.603 122.880 1.723 RESID 71 (K): HA 5.179 5.179 4.986 0.193 RESID 71 (K): C 177.157 177.157 175.683 1.474 RESID 71 (K): CA 55.340 55.340 54.937 0.403 RESID 71 (K): CB 33.729 33.729 34.119 -0.390 RESID 71 (K): H 8.284 8.284 8.234 0.050 RESID 72 (I): N 123.505 123.505 119.749 3.756 RESID 72 (I): HA 4.511 4.511 4.547 -0.036 RESID 72 (I): C 178.360 178.360 174.732 3.628 RESID 72 (I): CA 59.636 59.636 59.573 0.063 RESID 72 (I): CB 40.827 40.827 40.919 -0.092 RESID 72 (I): H 9.142 9.142 8.923 0.219 RESID 73 (M): N 123.090 123.090 121.258 1.832 RESID 73 (M): HA 5.122 5.122 4.898 0.224 RESID 73 (M): C 179.095 179.095 175.304 3.791 RESID 73 (M): CA 54.949 54.949 54.959 -0.010 RESID 73 (M): CB 35.143 35.143 35.400 -0.257 RESID 73 (M): H 8.556 8.556 8.649 -0.093 RESID 74 (M): N 124.481 124.481 122.102 2.379 RESID 74 (M): HA 5.288 5.288 4.827 0.461 RESID 74 (M): C 178.476 178.476 174.958 3.518 RESID 74 (M): CA 54.862 54.862 55.129 -0.267 RESID 74 (M): CB 36.294 36.294 34.476 1.818 RESID 74 (M): H 8.924 8.924 8.966 -0.042 RESID 75 (M): N 123.963 123.963 124.660 -0.697 RESID 75 (M): HA 5.093 5.093 4.995 0.098 RESID 75 (M): C 177.842 177.842 174.699 3.143 RESID 75 (M): CA 54.265 54.265 54.621 -0.356 RESID 75 (M): CB 35.566 35.566 32.629 2.937 RESID 75 (M): H 9.112 9.112 8.625 0.487 RESID 76 (G): N 109.773 109.773 111.626 -1.853 RESID 76 (G): C 180.165 180.165 172.735 7.430 RESID 76 (G): CA 45.901 45.901 45.404 0.497 RESID 76 (G): H 8.711 8.711 8.755 -0.044 RESID 77 (T): N 113.345 113.345 113.144 0.201 RESID 77 (T): HA 4.787 4.787 4.761 0.026 RESID 77 (T): C 178.955 178.955 173.838 5.117 RESID 77 (T): CA 60.728 60.728 60.011 0.717 RESID 77 (T): CB 71.481 71.481 71.633 -0.152 RESID 77 (T): H 8.280 8.280 8.113 0.167 RESID 78 (R): N 122.844 122.844 123.725 -0.881 RESID 78 (R): HA 4.148 4.148 4.221 -0.073 RESID 78 (R): C 177.011 177.011 175.272 1.739 RESID 78 (R): CA 56.881 56.881 56.123 0.758 RESID 78 (R): CB 31.607 31.607 31.251 0.356 RESID 78 (R): H 8.852 8.852 8.550 0.302 RESID 79 (E): N 122.181 122.181 120.476 1.705 RESID 79 (E): HA 4.206 4.206 4.573 -0.367 RESID 79 (E): C 176.784 176.784 174.951 1.833 RESID 79 (E): CA 57.007 57.007 55.859 1.148 RESID 79 (E): CB 30.764 30.764 33.123 -2.359 RESID 79 (E): H 8.300 8.300 8.433 -0.133 RESID 80 (E): N 126.965 126.965 122.494 4.471 RESID 80 (E): HA 4.049 4.049 4.485 -0.436 RESID 80 (E): CA 58.328 58.328 55.977 2.352 RESID 80 (E): CB 31.287 31.287 30.147 1.140 RESID 80 (E): H 8.015 8.015 8.581 -0.566 N HA C CA CB H RESID 3 (L): 0.395 -0.096 ----- -0.042 0.284 -0.016 RESID 4 (P): ----- -0.153 4.140 1.026 -0.751 ----- RESID 5 (I): 3.791 -0.351 3.749 0.937 1.568 0.497 RESID 6 (I): -2.005 0.344 3.719 -1.153 0.379 0.181 RESID 7 (V): -1.839 0.228 4.276 -0.117 -1.290 0.117 RESID 8 (K): -0.161 -0.162 4.018 0.564 -0.418 0.421 RESID 9 (W): -2.219 0.158 0.474 1.072 -1.351 0.403 RESID 10 (G): 1.400 ----- ----- 1.593 ----- -0.127 RESID 11 (G): 3.933 ----- 4.394 0.434 ----- 0.228 RESID 12 (Q): -1.015 0.153 4.283 -0.327 2.111 0.009 RESID 13 (E): 0.412 -0.383 2.289 0.583 -0.510 0.128 RESID 14 (Y): -1.130 -0.230 3.107 0.400 -0.753 0.578 RESID 15 (S): -0.724 -0.596 5.375 0.712 -1.454 0.169 RESID 16 (V): 7.111 -0.206 ----- 2.000 -1.918 0.286 RESID 17 (T): 2.408 0.038 3.663 -0.091 1.166 0.416 RESID 18 (T): -6.389 -0.084 4.852 -0.591 0.114 -1.207 RESID 19 (L): 6.240 -0.219 2.662 1.636 -2.196 1.076 RESID 20 (S): 5.048 -0.273 1.638 0.643 1.362 1.571 RESID 21 (E): -5.028 -0.215 0.078 -0.055 2.045 -0.527 RESID 22 (D): -1.626 0.058 -0.377 -0.473 2.542 -0.545 RESID 23 (D): -0.112 0.257 2.628 -1.224 0.343 -0.881 RESID 24 (T): 0.446 0.830 2.028 -0.701 3.655 2.090 RESID 25 (V): -3.001 -0.300 -2.083 0.204 0.070 -0.765 RESID 26 (L): 1.058 -0.267 -3.514 0.882 0.282 0.455 RESID 27 (D): -1.669 -0.164 ----- 1.631 -0.099 -0.541 RESID 28 (L): 0.573 -0.105 -3.092 0.983 -1.121 -0.021 RESID 29 (K): 0.414 0.599 -6.553 -0.134 2.462 -0.223 RESID 30 (Q): 0.942 -0.088 -4.111 1.161 -0.198 1.228 RESID 31 (F): 0.816 0.025 -3.559 0.849 0.052 0.271 RESID 32 (L): 1.128 -0.341 -5.821 -0.092 0.436 0.588 RESID 33 (K): 5.826 -0.223 -4.838 1.328 0.530 -0.253 RESID 34 (T): 1.196 -0.290 1.998 1.096 -0.030 -0.218 RESID 35 (L): -1.722 -0.153 -2.816 0.918 1.676 -0.688 RESID 36 (T): -3.316 -0.452 1.972 0.259 1.175 -0.354 RESID 37 (G): -0.986 ----- 5.735 -0.289 ----- -0.476 RESID 38 (V): -0.316 -0.561 2.567 0.933 -0.832 0.565 RESID 39 (L): 6.699 -0.847 ----- 3.415 0.097 0.293 RESID 40 (P): ----- -0.683 -2.511 2.274 0.286 ----- RESID 41 (E): -1.293 -0.073 -1.375 1.025 0.103 1.123 RESID 42 (R): 0.759 -0.134 1.454 -1.279 -0.852 0.474 RESID 43 (Q): 1.888 -0.314 2.024 1.962 -1.526 -0.468 RESID 44 (K): 2.553 -0.202 3.029 0.433 -0.082 0.668 RESID 45 (L): -0.805 0.271 -0.851 -0.540 0.152 -0.067 RESID 46 (L): 1.039 0.303 -1.941 -0.846 0.163 0.759 RESID 47 (G): -3.432 ----- 6.485 0.223 ----- -0.065 RESID 48 (L): -1.876 -0.102 2.318 0.152 -5.183 -0.645 RESID 49 (K): 2.800 0.159 2.360 0.735 4.361 0.364 RESID 50 (V): -4.518 -0.221 ----- 1.228 0.499 0.312 RESID 51 (K): -1.207 -0.127 0.247 0.362 0.592 0.152 RESID 52 (G): -0.617 ----- 5.255 0.793 ----- 0.006 RESID 53 (K): 0.543 0.062 ----- 0.647 -0.024 -0.110 RESID 54 (P): ----- -0.015 -0.047 1.007 2.263 ----- RESID 55 (A): 2.617 0.213 -0.730 0.065 1.776 -0.074 RESID 56 (E): 0.679 0.129 -0.818 0.142 0.459 -0.208 RESID 57 (N): -6.042 -0.187 0.550 -0.934 1.062 -0.417 RESID 58 (D): -3.605 -0.060 0.769 -0.408 -0.792 -0.152 RESID 59 (V): 1.466 -0.446 2.236 1.412 -0.459 -0.442 RESID 60 (K): -0.694 0.257 -2.619 -0.488 0.144 0.025 RESID 61 (L): 0.030 -0.435 -7.129 0.908 -0.096 0.897 RESID 62 (G): -1.015 ----- 2.823 -0.052 ----- 1.494 RESID 63 (A): -1.264 0.058 -3.802 -0.876 0.015 -0.268 RESID 64 (L): 1.625 -0.465 -0.517 0.137 -0.136 -0.294 RESID 65 (K): -3.753 -0.254 0.033 -1.861 -3.696 -0.304 RESID 66 (L): 7.991 -0.398 -0.415 0.348 0.095 1.018 RESID 67 (K): 0.938 -0.071 ----- -1.959 0.385 -0.437 RESID 68 (P): ----- -0.114 -1.137 -1.060 0.109 ----- RESID 69 (N): 0.478 -0.456 3.733 0.217 -0.569 0.462 RESID 70 (T): -0.150 -0.426 6.244 2.197 0.252 0.084 RESID 71 (K): 1.723 0.193 1.474 0.403 -0.390 0.050 RESID 72 (I): 3.756 -0.036 3.628 0.063 -0.092 0.219 RESID 73 (M): 1.832 0.224 3.791 -0.010 -0.257 -0.093 RESID 74 (M): 2.379 0.461 3.518 -0.267 1.818 -0.042 RESID 75 (M): -0.697 0.098 3.143 -0.356 2.937 0.487 RESID 76 (G): -1.853 ----- 7.430 0.497 ----- -0.044 RESID 77 (T): 0.201 0.026 5.117 0.717 -0.152 0.167 RESID 78 (R): -0.881 -0.073 1.739 0.758 0.356 0.302 RESID 79 (E): 1.705 -0.367 1.833 1.148 -2.359 -0.133 RESID 80 (E): 4.471 -0.436 ----- 2.352 1.140 -0.566 DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 75 Average Difference: -0.338 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 86 Average Difference: 0.065 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 3.424 ppm Count: 70 Average Difference: -1.150 +/- 3.249 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 79 Average Difference: -0.420 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 72 Average Difference: -0.149 +/- 1.482 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 75 Average Difference: -0.119 +/- 0.579 ppm