For BMRB entry 18161: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.811 -2.804 RESID 2 (G): CA 43.762 43.762 45.236 -1.474 RESID 3 (K): N 121.714 121.714 123.983 -2.269 RESID 3 (K): HA 4.759 4.759 5.102 -0.343 RESID 3 (K): C 174.575 174.575 175.614 -1.039 RESID 3 (K): CA 55.894 55.894 54.832 1.062 RESID 3 (K): CB 34.690 34.690 35.323 -0.633 RESID 3 (K): H 8.349 8.349 8.165 0.184 RESID 4 (V): N 120.652 120.652 124.088 -3.436 RESID 4 (V): HA 5.313 5.313 4.788 0.525 RESID 4 (V): C 174.119 174.119 173.971 0.148 RESID 4 (V): CA 60.007 60.007 60.738 -0.731 RESID 4 (V): CB 35.415 35.415 35.568 -0.153 RESID 4 (V): H 8.213 8.213 8.608 -0.395 RESID 5 (L): N 129.714 129.714 126.309 3.405 RESID 5 (L): HA 4.475 4.475 4.677 -0.202 RESID 5 (L): C 173.133 173.133 174.508 -1.375 RESID 5 (L): CA 52.661 52.661 52.801 -0.140 RESID 5 (L): CB 41.799 41.799 43.516 -1.717 RESID 5 (L): H 8.400 8.400 8.410 -0.010 RESID 6 (L): N 129.544 129.544 130.228 -0.684 RESID 6 (L): HA 4.557 4.557 4.646 -0.089 RESID 6 (L): C 173.758 173.758 174.851 -1.093 RESID 6 (L): CA 53.528 53.528 53.257 0.271 RESID 6 (L): CB 43.517 43.517 42.587 0.930 RESID 6 (L): H 8.854 8.854 8.836 0.018 RESID 7 (V): N 126.599 126.599 128.904 -2.305 RESID 7 (V): HA 4.495 4.495 4.190 0.305 RESID 7 (V): C 174.022 174.022 174.948 -0.926 RESID 7 (V): CA 61.676 61.676 62.036 -0.360 RESID 7 (V): CB 32.228 32.228 31.191 1.037 RESID 7 (V): H 8.931 8.931 8.390 0.541 RESID 8 (I): N 126.316 126.316 129.951 -3.635 RESID 8 (I): HA 4.558 4.558 4.328 0.230 RESID 8 (I): C 174.575 174.575 174.475 0.100 RESID 8 (I): CA 59.755 59.755 60.752 -0.997 RESID 8 (I): CB 41.057 41.057 39.109 1.948 RESID 8 (I): H 8.846 8.846 8.737 0.109 RESID 9 (S): N 117.819 117.819 122.727 -4.908 RESID 9 (S): HA 4.823 4.823 4.794 0.029 RESID 9 (S): C 175.176 175.176 174.729 0.447 RESID 9 (S): CA 56.959 56.959 56.971 -0.012 RESID 9 (S): CB 65.618 65.618 66.299 -0.682 RESID 9 (S): H 8.537 8.537 8.669 -0.132 RESID 10 (T): N 114.455 114.455 116.992 -2.537 RESID 10 (T): HA 4.326 4.326 4.172 0.154 RESID 10 (T): C 173.710 173.710 174.290 -0.580 RESID 10 (T): CA 62.303 62.303 64.415 -2.112 RESID 10 (T): CB 68.721 68.721 69.372 -0.651 RESID 10 (T): H 7.930 7.930 8.495 -0.565 RESID 11 (D): N 120.935 120.935 122.352 -1.417 RESID 11 (D): HA 4.965 4.965 4.786 0.179 RESID 11 (D): CA 52.772 52.772 54.359 -1.587 RESID 11 (D): CB 42.329 42.329 40.991 1.338 RESID 11 (D): H 7.713 7.713 8.056 -0.343 RESID 12 (T): HA 4.003 4.003 4.011 -0.008 RESID 12 (T): C 176.141 176.141 175.393 0.748 RESID 12 (T): CA 64.742 64.742 66.381 -1.639 RESID 12 (T): CB 68.620 68.620 69.037 -0.417 RESID 13 (N): N 121.260 121.260 119.461 1.799 RESID 13 (N): HA 4.547 4.547 4.498 0.049 RESID 13 (N): C 177.821 177.821 176.934 0.887 RESID 13 (N): CA 56.017 56.017 56.245 -0.229 RESID 13 (N): CB 38.150 38.150 37.577 0.573 RESID 13 (N): H 8.618 8.618 8.507 0.111 RESID 14 (I): N 120.595 120.595 120.272 0.323 RESID 14 (I): HA 3.924 3.924 3.873 0.051 RESID 14 (I): C 177.533 177.533 177.750 -0.217 RESID 14 (I): CA 63.172 63.172 62.611 0.561 RESID 14 (I): CB 37.182 37.182 37.127 0.055 RESID 14 (I): H 7.728 7.728 7.447 0.281 RESID 15 (I): N 118.896 118.896 121.465 -2.569 RESID 15 (I): HA 3.612 3.612 3.691 -0.079 RESID 15 (I): C 177.052 177.052 178.294 -1.242 RESID 15 (I): CA 63.429 63.429 66.035 -2.606 RESID 15 (I): CB 36.900 36.900 37.514 -0.614 RESID 15 (I): H 7.452 7.452 8.025 -0.573 RESID 16 (S): N 114.833 114.833 115.597 -0.764 RESID 16 (S): HA 4.057 4.057 4.076 -0.019 RESID 16 (S): C 176.427 176.427 176.906 -0.479 RESID 16 (S): CA 61.598 61.598 61.607 -0.009 RESID 16 (S): CB 62.681 62.681 62.221 0.460 RESID 16 (S): H 7.981 7.981 8.130 -0.149 RESID 17 (S): N 116.552 116.552 118.371 -1.819 RESID 17 (S): HA 4.250 4.250 4.188 0.062 RESID 17 (S): C 176.908 176.908 176.654 0.254 RESID 17 (S): CA 61.301 61.301 61.830 -0.529 RESID 17 (S): CB 62.948 62.948 62.905 0.043 RESID 17 (S): H 7.732 7.732 7.696 0.036 RESID 18 (V): N 121.898 121.898 122.826 -0.928 RESID 18 (V): HA 3.671 3.671 3.733 -0.062 RESID 18 (V): C 178.014 178.014 178.064 -0.050 RESID 18 (V): CA 66.150 66.150 66.326 -0.176 RESID 18 (V): CB 31.615 31.615 31.616 -0.001 RESID 18 (V): H 8.115 8.115 8.091 0.024 RESID 19 (Q): N 120.652 120.652 119.658 0.994 RESID 19 (Q): HA 3.250 3.250 3.174 0.076 RESID 19 (Q): C 177.581 177.581 178.101 -0.520 RESID 19 (Q): CA 59.410 59.410 59.104 0.306 RESID 19 (Q): CB 28.150 28.150 28.111 0.039 RESID 19 (Q): H 8.293 8.293 7.896 0.397 RESID 20 (E): N 118.756 118.756 117.753 1.003 RESID 20 (E): HA 3.927 3.927 4.066 -0.139 RESID 20 (E): C 178.783 178.783 179.235 -0.452 RESID 20 (E): CA 58.953 58.953 58.659 0.294 RESID 20 (E): CB 29.061 29.061 29.163 -0.102 RESID 20 (E): H 7.929 7.929 7.691 0.238 RESID 21 (R): N 118.499 118.499 120.721 -2.222 RESID 21 (R): HA 4.080 4.080 4.089 -0.009 RESID 21 (R): C 178.615 178.615 178.385 0.230 RESID 21 (R): CA 58.730 58.730 59.516 -0.786 RESID 21 (R): CB 29.846 29.846 30.302 -0.456 RESID 21 (R): H 7.664 7.664 7.983 -0.319 RESID 22 (A): N 122.068 122.068 121.501 0.567 RESID 22 (A): HA 4.389 4.389 4.363 0.026 RESID 22 (A): C 178.903 178.903 179.435 -0.532 RESID 22 (A): CA 55.271 55.271 55.070 0.201 RESID 22 (A): CB 17.817 17.817 18.798 -0.981 RESID 22 (A): H 8.276 8.276 8.355 -0.079 RESID 23 (K): N 116.347 116.347 117.849 -1.502 RESID 23 (K): HA 4.172 4.172 4.271 -0.099 RESID 23 (K): C 177.773 177.773 177.589 0.184 RESID 23 (K): CA 58.686 58.686 58.902 -0.216 RESID 23 (K): CB 32.287 32.287 32.437 -0.150 RESID 23 (K): H 8.156 8.156 8.080 0.076 RESID 24 (H): N 116.403 116.403 117.867 -1.464 RESID 24 (H): HA 4.420 4.420 4.372 0.048 RESID 24 (H): CA 57.931 57.931 58.766 -0.835 RESID 24 (H): CB 30.724 30.724 30.257 0.467 RESID 24 (H): H 7.588 7.588 7.774 -0.186 RESID 25 (N): HA 4.568 4.568 4.295 0.273 RESID 25 (N): C 173.902 173.902 174.895 -0.993 RESID 25 (N): CA 54.153 54.153 54.650 -0.497 RESID 25 (N): CB 41.028 41.028 39.095 1.933 RESID 26 (Y): N 118.565 118.565 118.859 -0.294 RESID 26 (Y): HA 4.996 4.996 4.848 0.148 RESID 26 (Y): CA 55.793 55.793 55.395 0.398 RESID 26 (Y): CB 39.387 39.387 38.830 0.557 RESID 26 (Y): H 8.039 8.039 7.938 0.101 RESID 27 (P): HA 4.442 4.442 4.438 0.004 RESID 27 (P): C 177.193 177.193 177.612 -0.419 RESID 27 (P): CA 62.903 62.903 63.491 -0.588 RESID 27 (P): CB 32.278 32.278 32.377 -0.099 RESID 28 (G): N 110.089 110.089 109.948 0.141 RESID 28 (G): CA 46.992 46.992 45.894 1.098 RESID 28 (G): H 8.567 8.567 8.861 -0.294 RESID 29 (R): HA 4.227 4.227 4.310 -0.083 RESID 29 (R): CA 56.887 56.887 57.400 -0.513 RESID 29 (R): CB 28.870 28.870 30.849 -1.979 RESID 30 (Y): HA 4.716 4.716 4.441 0.275 RESID 30 (Y): C 173.493 173.493 175.811 -2.318 RESID 30 (Y): CA 63.528 63.528 60.708 2.820 RESID 30 (Y): CB 39.452 39.452 38.915 0.537 RESID 31 (I): N 118.868 118.868 117.820 1.048 RESID 31 (I): HA 5.093 5.093 4.649 0.444 RESID 31 (I): C 175.128 175.128 175.010 0.118 RESID 31 (I): CA 59.646 59.646 60.732 -1.086 RESID 31 (I): CB 40.302 40.302 38.412 1.890 RESID 31 (I): H 7.719 7.719 7.380 0.339 RESID 32 (R): N 125.353 125.353 127.391 -2.038 RESID 32 (R): HA 4.916 4.916 4.887 0.029 RESID 32 (R): C 174.431 174.431 174.506 -0.075 RESID 32 (R): CA 53.599 53.599 53.326 0.273 RESID 32 (R): CB 34.801 34.801 34.623 0.178 RESID 32 (R): H 9.246 9.246 9.046 0.200 RESID 33 (T): N 116.017 116.017 112.994 3.023 RESID 33 (T): HA 5.167 5.167 5.338 -0.171 RESID 33 (T): C 173.325 173.325 173.505 -0.180 RESID 33 (T): CA 61.031 61.031 59.475 1.556 RESID 33 (T): CB 70.351 70.351 71.762 -1.411 RESID 33 (T): H 8.568 8.568 8.250 0.318 RESID 34 (A): N 126.429 126.429 125.102 1.327 RESID 34 (A): HA 4.844 4.844 4.949 -0.105 RESID 34 (A): C 175.898 175.898 176.359 -0.461 RESID 34 (A): CA 50.522 50.522 50.498 0.024 RESID 34 (A): CB 19.981 19.981 20.997 -1.016 RESID 34 (A): H 8.729 8.729 8.487 0.242 RESID 35 (T): N 116.630 116.630 114.904 1.726 RESID 35 (T): HA 4.578 4.578 4.647 -0.069 RESID 35 (T): C 173.373 173.373 174.055 -0.682 RESID 35 (T): CA 61.683 61.683 60.927 0.756 RESID 35 (T): CB 70.732 70.732 69.542 1.190 RESID 35 (T): H 10.129 10.129 8.577 1.552 RESID 36 (S): N 113.402 113.402 113.053 0.349 RESID 36 (S): HA 4.836 4.836 4.526 0.310 RESID 36 (S): C 174.458 174.458 173.865 0.593 RESID 36 (S): CA 56.524 56.524 56.957 -0.433 RESID 36 (S): CB 66.884 66.884 63.943 2.941 RESID 36 (S): H 7.632 7.632 7.533 0.099 RESID 37 (S): N 116.371 116.371 120.376 -4.005 RESID 37 (S): HA 4.069 4.069 4.160 -0.091 RESID 37 (S): C 176.403 176.403 176.125 0.278 RESID 37 (S): CA 61.535 61.535 62.064 -0.529 RESID 37 (S): CB 62.527 62.527 63.144 -0.617 RESID 37 (S): H 8.898 8.898 8.906 -0.008 RESID 38 (Q): N 121.235 121.235 119.870 1.365 RESID 38 (Q): HA 3.878 3.878 4.158 -0.280 RESID 38 (Q): C 177.533 177.533 178.050 -0.517 RESID 38 (Q): CA 58.904 58.904 58.293 0.611 RESID 38 (Q): CB 27.762 27.762 28.168 -0.406 RESID 38 (Q): H 8.360 8.360 7.666 0.694 RESID 39 (D): N 118.782 118.782 120.059 -1.277 RESID 39 (D): HA 4.388 4.388 4.438 -0.050 RESID 39 (D): C 178.158 178.158 178.553 -0.395 RESID 39 (D): CA 57.465 57.465 57.117 0.348 RESID 39 (D): CB 41.077 41.077 40.531 0.547 RESID 39 (D): H 7.819 7.819 8.334 -0.515 RESID 40 (I): N 117.989 117.989 120.346 -2.357 RESID 40 (I): HA 3.554 3.554 3.645 -0.091 RESID 40 (I): C 176.908 176.908 178.111 -1.203 RESID 40 (I): CA 64.315 64.315 65.074 -0.759 RESID 40 (I): CB 36.541 36.541 37.818 -1.277 RESID 40 (I): H 7.463 7.463 7.741 -0.278 RESID 41 (R): N 119.009 119.009 118.267 0.742 RESID 41 (R): HA 3.852 3.852 3.957 -0.105 RESID 41 (R): C 178.951 178.951 178.512 0.439 RESID 41 (R): CA 60.212 60.212 58.854 1.358 RESID 41 (R): CB 29.311 29.311 29.193 0.118 RESID 41 (R): H 7.906 7.906 7.947 -0.041 RESID 42 (D): N 120.482 120.482 118.937 1.545 RESID 42 (D): HA 4.394 4.394 4.523 -0.129 RESID 42 (D): C 179.216 179.216 178.571 0.645 RESID 42 (D): CA 57.542 57.542 56.893 0.649 RESID 42 (D): CB 40.597 40.597 40.526 0.071 RESID 42 (D): H 8.344 8.344 7.702 0.642 RESID 43 (I): N 122.521 122.521 120.593 1.928 RESID 43 (I): HA 3.524 3.524 3.688 -0.164 RESID 43 (I): C 176.282 176.282 178.055 -1.773 RESID 43 (I): CA 65.488 65.488 65.389 0.099 RESID 43 (I): CB 38.049 38.049 38.216 -0.167 RESID 43 (I): H 8.519 8.519 7.530 0.989 RESID 44 (I): N 120.597 120.597 119.509 1.088 RESID 44 (I): HA 3.554 3.554 3.586 -0.032 RESID 44 (I): C 177.941 177.941 177.775 0.166 RESID 44 (I): CA 64.518 64.518 64.627 -0.109 RESID 44 (I): CB 36.409 36.409 37.391 -0.982 RESID 44 (I): H 8.185 8.185 8.081 0.104 RESID 45 (K): N 118.708 118.708 119.688 -0.980 RESID 45 (K): HA 3.960 3.960 3.884 0.076 RESID 45 (K): C 178.855 178.855 179.321 -0.466 RESID 45 (K): CA 59.597 59.597 60.186 -0.589 RESID 45 (K): CB 32.085 32.085 32.042 0.043 RESID 45 (K): H 7.923 7.923 8.149 -0.226 RESID 46 (S): N 113.741 113.741 114.786 -1.045 RESID 46 (S): HA 4.377 4.377 4.226 0.151 RESID 46 (S): C 175.729 175.729 176.178 -0.449 RESID 46 (S): CA 60.566 60.566 61.307 -0.741 RESID 46 (S): CB 63.479 63.479 62.724 0.755 RESID 46 (S): H 7.921 7.921 7.622 0.299 RESID 47 (M): N 119.745 119.745 119.385 0.360 RESID 47 (M): HA 4.607 4.607 4.427 0.180 RESID 47 (M): C 177.557 177.557 177.965 -0.408 RESID 47 (M): CA 55.646 55.646 56.098 -0.452 RESID 47 (M): CB 32.363 32.363 31.318 1.045 RESID 47 (M): H 7.855 7.855 7.694 0.161 RESID 48 (K): N 120.595 120.595 119.225 1.370 RESID 48 (K): HA 4.077 4.077 4.061 0.016 RESID 48 (K): C 176.860 176.860 177.750 -0.890 RESID 48 (K): CA 58.000 58.000 59.139 -1.139 RESID 48 (K): CB 32.278 32.278 32.167 0.111 RESID 48 (K): H 7.682 7.682 7.376 0.306 RESID 49 (D): N 118.386 118.386 115.213 3.173 RESID 49 (D): HA 4.593 4.593 4.304 0.289 RESID 49 (D): C 175.417 175.417 175.983 -0.566 RESID 49 (D): CA 55.131 55.131 54.571 0.560 RESID 49 (D): CB 40.784 40.784 41.889 -1.105 RESID 49 (D): H 8.314 8.314 7.646 0.668 RESID 50 (N): N 115.136 115.136 119.951 -4.815 RESID 50 (N): HA 4.724 4.724 4.594 0.130 RESID 50 (N): CA 53.047 53.047 52.969 0.078 RESID 50 (N): CB 39.933 39.933 38.090 1.843 RESID 50 (N): H 7.794 7.794 7.917 -0.123 RESID 51 (G): C 174.359 174.359 173.062 1.297 RESID 51 (G): CA 45.950 45.950 44.847 1.103 RESID 52 (K): N 122.683 122.683 120.179 2.504 RESID 52 (K): HA 4.561 4.561 4.793 -0.232 RESID 52 (K): CA 54.153 54.153 52.768 1.385 RESID 52 (K): CB 32.278 32.278 34.204 -1.926 RESID 52 (K): H 8.035 8.035 7.186 0.849 RESID 53 (P): HA 5.083 5.083 4.787 0.296 RESID 53 (P): C 175.345 175.345 175.637 -0.292 RESID 53 (P): CA 62.405 62.405 62.782 -0.377 RESID 53 (P): CB 33.069 33.069 32.317 0.752 RESID 54 (L): N 118.103 118.103 123.624 -5.521 RESID 54 (L): HA 4.970 4.970 5.038 -0.068 RESID 54 (L): C 174.383 174.383 175.658 -1.275 RESID 54 (L): CA 54.011 54.011 53.172 0.839 RESID 54 (L): CB 47.981 47.981 46.828 1.153 RESID 54 (L): H 8.138 8.138 8.473 -0.335 RESID 55 (V): N 124.786 124.786 121.105 3.681 RESID 55 (V): HA 4.407 4.407 4.493 -0.086 RESID 55 (V): C 173.469 173.469 174.013 -0.544 RESID 55 (V): CA 61.163 61.163 61.572 -0.409 RESID 55 (V): CB 32.868 32.868 34.307 -1.439 RESID 55 (V): H 8.877 8.877 8.339 0.538 RESID 56 (V): N 126.202 126.202 127.440 -1.238 RESID 56 (V): HA 4.705 4.705 4.677 0.028 RESID 56 (V): C 174.143 174.143 175.183 -1.040 RESID 56 (V): CA 59.298 59.298 60.991 -1.693 RESID 56 (V): CB 33.676 33.676 32.471 1.205 RESID 56 (V): H 8.912 8.912 8.461 0.451 RESID 57 (F): N 125.409 125.409 128.304 -2.895 RESID 57 (F): HA 4.838 4.838 4.791 0.047 RESID 57 (F): C 175.225 175.225 176.124 -0.899 RESID 57 (F): CA 57.230 57.230 57.269 -0.039 RESID 57 (F): CB 39.979 39.979 39.935 0.044 RESID 57 (F): H 8.909 8.909 9.220 -0.311 RESID 58 (V): N 124.333 124.333 126.110 -1.777 RESID 58 (V): HA 4.234 4.234 3.894 0.340 RESID 58 (V): C 174.046 174.046 175.072 -1.026 RESID 58 (V): CA 62.284 62.284 62.799 -0.515 RESID 58 (V): CB 32.350 32.350 30.198 2.152 RESID 58 (V): H 8.847 8.847 8.338 0.509 RESID 59 (N): N 125.862 125.862 125.451 0.411 RESID 59 (N): HA 4.916 4.916 4.770 0.146 RESID 59 (N): C 174.816 174.816 175.646 -0.830 RESID 59 (N): CA 52.167 52.167 51.975 0.192 RESID 59 (N): CB 38.342 38.342 39.131 -0.789 RESID 59 (N): H 8.551 8.551 7.929 0.622 RESID 60 (G): N 111.646 111.646 113.955 -2.309 RESID 60 (G): C 174.070 174.070 173.956 0.114 RESID 60 (G): CA 45.539 45.539 45.671 -0.132 RESID 60 (G): H 8.624 8.624 8.557 0.067 RESID 61 (A): N 121.558 121.558 123.031 -1.473 RESID 61 (A): HA 4.281 4.281 4.272 0.009 RESID 61 (A): C 176.772 176.772 176.352 0.420 RESID 61 (A): CA 52.307 52.307 52.324 -0.017 RESID 61 (A): CB 18.467 18.467 19.728 -1.261 RESID 61 (A): H 7.241 7.241 7.615 -0.374 RESID 62 (S): N 117.883 117.883 113.892 3.991 RESID 62 (S): HA 4.559 4.559 4.705 -0.146 RESID 62 (S): CA 56.879 56.879 56.592 0.287 RESID 62 (S): CB 65.213 65.213 65.463 -0.251 RESID 62 (S): H 8.926 8.926 8.628 0.298 RESID 63 (Q): HA 3.939 3.939 4.044 -0.105 RESID 63 (Q): CA 58.673 58.673 59.380 -0.707 RESID 63 (Q): CB 28.029 28.029 28.259 -0.230 RESID 64 (N): HA 4.485 4.485 4.436 0.049 RESID 64 (N): C 177.028 177.028 177.227 -0.199 RESID 64 (N): CA 56.169 56.169 56.252 -0.083 RESID 64 (N): CB 38.226 38.226 37.514 0.712 RESID 65 (D): N 121.501 121.501 119.599 1.902 RESID 65 (D): HA 4.360 4.360 4.775 -0.415 RESID 65 (D): C 177.773 177.773 178.624 -0.851 RESID 65 (D): CA 57.536 57.536 56.105 1.431 RESID 65 (D): CB 40.276 40.276 40.343 -0.067 RESID 65 (D): H 7.817 7.817 7.827 -0.010 RESID 66 (V): N 120.142 120.142 121.132 -0.990 RESID 66 (V): HA 3.356 3.356 3.538 -0.182 RESID 66 (V): C 177.749 177.749 177.814 -0.065 RESID 66 (V): CA 66.871 66.871 67.168 -0.297 RESID 66 (V): CB 31.330 31.330 31.481 -0.151 RESID 66 (V): H 7.815 7.815 7.904 -0.089 RESID 67 (N): N 119.575 119.575 117.412 2.163 RESID 67 (N): HA 4.419 4.419 4.454 -0.035 RESID 67 (N): C 177.413 177.413 177.753 -0.340 RESID 67 (N): CA 56.299 56.299 56.538 -0.239 RESID 67 (N): CB 37.746 37.746 38.444 -0.698 RESID 67 (N): H 8.359 8.359 8.284 0.075 RESID 68 (E): N 121.218 121.218 120.663 0.555 RESID 68 (E): HA 4.134 4.134 4.008 0.126 RESID 68 (E): C 178.519 178.519 178.450 0.069 RESID 68 (E): CA 59.631 59.631 59.307 0.324 RESID 68 (E): CB 28.972 28.972 29.410 -0.438 RESID 68 (E): H 8.348 8.348 7.816 0.532 RESID 69 (F): N 119.235 119.235 121.758 -2.523 RESID 69 (F): HA 3.764 3.764 3.985 -0.221 RESID 69 (F): C 175.946 175.946 176.927 -0.981 RESID 69 (F): CA 61.755 61.755 61.954 -0.199 RESID 69 (F): CB 38.206 38.206 38.956 -0.750 RESID 69 (F): H 8.206 8.206 8.169 0.037 RESID 70 (Q): N 116.573 116.573 117.367 -0.794 RESID 70 (Q): HA 3.292 3.292 2.826 0.466 RESID 70 (Q): C 177.941 177.941 178.450 -0.509 RESID 70 (Q): CA 59.438 59.438 58.987 0.451 RESID 70 (Q): CB 28.909 28.909 28.285 0.624 RESID 70 (Q): H 8.045 8.045 7.973 0.072 RESID 71 (N): N 118.046 118.046 117.685 0.361 RESID 71 (N): HA 4.414 4.414 4.495 -0.081 RESID 71 (N): C 178.206 178.206 178.185 0.021 RESID 71 (N): CA 55.980 55.980 55.787 0.193 RESID 71 (N): CB 38.176 38.176 38.019 0.157 RESID 71 (N): H 8.305 8.305 8.171 0.134 RESID 72 (E): N 121.444 121.444 120.720 0.724 RESID 72 (E): HA 4.019 4.019 4.011 0.008 RESID 72 (E): C 178.086 178.086 178.297 -0.211 RESID 72 (E): CA 58.742 58.742 58.836 -0.094 RESID 72 (E): CB 28.947 28.947 28.872 0.075 RESID 72 (E): H 8.488 8.488 8.176 0.312 RESID 73 (A): N 121.841 121.841 121.816 0.025 RESID 73 (A): HA 3.644 3.644 3.920 -0.276 RESID 73 (A): C 179.576 179.576 179.519 0.057 RESID 73 (A): CA 55.743 55.743 55.203 0.540 RESID 73 (A): CB 17.209 17.209 18.006 -0.797 RESID 73 (A): H 8.524 8.524 8.078 0.446 RESID 74 (K): N 116.743 116.743 117.690 -0.947 RESID 74 (K): HA 4.202 4.202 4.133 0.069 RESID 74 (K): C 180.000 180.000 178.652 1.348 RESID 74 (K): CA 59.147 59.147 58.838 0.309 RESID 74 (K): CB 32.437 32.437 32.393 0.044 RESID 74 (K): H 7.756 7.756 8.054 -0.298 RESID 75 (K): N 120.312 120.312 117.759 2.553 RESID 75 (K): HA 4.004 4.004 4.303 -0.299 RESID 75 (K): C 178.326 178.326 178.202 0.124 RESID 75 (K): CA 59.178 59.178 58.262 0.916 RESID 75 (K): CB 32.306 32.306 32.697 -0.391 RESID 75 (K): H 7.697 7.697 7.735 -0.038 RESID 76 (E): N 114.648 114.648 118.020 -3.372 RESID 76 (E): HA 4.469 4.469 4.581 -0.112 RESID 76 (E): C 176.331 176.331 177.041 -0.710 RESID 76 (E): CA 55.132 55.132 55.531 -0.399 RESID 76 (E): CB 29.889 29.889 29.633 0.256 RESID 76 (E): H 7.865 7.865 8.007 -0.142 RESID 77 (G): N 108.984 108.984 108.351 0.633 RESID 77 (G): C 174.672 174.672 174.213 0.459 RESID 77 (G): CA 46.469 46.469 45.722 0.747 RESID 77 (G): H 7.799 7.799 7.969 -0.170 RESID 78 (V): N 122.181 122.181 120.756 1.425 RESID 78 (V): HA 4.100 4.100 4.443 -0.343 RESID 78 (V): C 175.249 175.249 175.970 -0.721 RESID 78 (V): CA 61.784 61.784 61.148 0.636 RESID 78 (V): CB 33.569 33.569 32.084 1.485 RESID 78 (V): H 8.365 8.365 8.016 0.349 RESID 79 (S): N 123.710 123.710 123.348 0.362 RESID 79 (S): HA 4.514 4.514 4.571 -0.057 RESID 79 (S): C 172.844 172.844 173.289 -0.445 RESID 79 (S): CA 58.149 58.149 58.531 -0.382 RESID 79 (S): CB 63.880 63.880 64.271 -0.391 RESID 79 (S): H 8.648 8.648 8.147 0.501 RESID 80 (Y): N 119.009 119.009 116.411 2.598 RESID 80 (Y): HA 5.876 5.876 5.579 0.297 RESID 80 (Y): C 172.772 172.772 174.147 -1.375 RESID 80 (Y): CA 55.520 55.520 56.621 -1.101 RESID 80 (Y): CB 41.612 41.612 41.609 0.002 RESID 80 (Y): H 7.969 7.969 8.032 -0.063 RESID 81 (D): N 120.595 120.595 123.427 -2.832 RESID 81 (D): HA 4.916 4.916 5.016 -0.100 RESID 81 (D): C 173.998 173.998 174.959 -0.961 RESID 81 (D): CA 52.537 52.537 53.783 -1.246 RESID 81 (D): CB 44.729 44.729 44.646 0.083 RESID 81 (D): H 8.564 8.564 8.659 -0.095 RESID 82 (V): N 121.048 121.048 124.067 -3.019 RESID 82 (V): HA 4.815 4.815 4.173 0.642 RESID 82 (V): C 174.527 174.527 175.408 -0.881 RESID 82 (V): CA 61.454 61.454 61.799 -0.345 RESID 82 (V): CB 34.085 34.085 31.302 2.783 RESID 82 (V): H 8.632 8.632 8.714 -0.082 RESID 83 (L): N 131.572 131.572 131.603 -0.031 RESID 83 (L): HA 4.621 4.621 4.641 -0.020 RESID 83 (L): C 172.484 172.484 174.761 -2.277 RESID 83 (L): CA 53.568 53.568 53.813 -0.245 RESID 83 (L): CB 44.551 44.551 42.708 1.843 RESID 83 (L): H 9.160 9.160 8.858 0.302 RESID 84 (K): N 126.882 126.882 128.679 -1.797 RESID 84 (K): HA 5.431 5.431 5.133 0.298 RESID 84 (K): C 175.609 175.609 175.684 -0.075 RESID 84 (K): CA 54.252 54.252 55.680 -1.428 RESID 84 (K): CB 34.035 34.035 32.892 1.143 RESID 84 (K): H 8.618 8.618 8.672 -0.054 RESID 85 (S): N 116.290 116.290 120.187 -3.897 RESID 85 (S): HA 4.697 4.697 4.801 -0.104 RESID 85 (S): C 174.046 174.046 172.467 1.579 RESID 85 (S): CA 57.502 57.502 57.382 0.120 RESID 85 (S): CB 64.030 64.030 67.120 -3.090 RESID 85 (S): H 7.909 7.909 8.189 -0.280 RESID 86 (T): N 115.497 115.497 114.069 1.428 RESID 86 (T): HA 4.349 4.349 4.611 -0.262 RESID 86 (T): C 172.147 172.147 173.027 -0.880 RESID 86 (T): CA 61.225 61.225 60.856 0.369 RESID 86 (T): CB 68.857 68.857 69.185 -0.328 RESID 86 (T): H 8.782 8.782 8.379 0.403 RESID 87 (D): N 124.446 124.446 126.090 -1.644 RESID 87 (D): HA 5.172 5.172 4.780 0.392 RESID 87 (D): CA 50.526 50.526 52.228 -1.702 RESID 87 (D): CB 42.355 42.355 43.736 -1.381 RESID 87 (D): H 8.731 8.731 8.334 0.397 RESID 88 (P): HA 4.082 4.082 4.468 -0.386 RESID 88 (P): C 178.759 178.759 177.787 0.972 RESID 88 (P): CA 64.996 64.996 64.916 0.080 RESID 88 (P): CB 32.253 32.253 32.661 -0.408 RESID 89 (E): N 119.745 119.745 118.532 1.213 RESID 89 (E): HA 4.168 4.168 4.228 -0.060 RESID 89 (E): C 178.446 178.446 178.811 -0.365 RESID 89 (E): CA 58.996 58.996 59.100 -0.104 RESID 89 (E): CB 28.433 28.433 29.613 -1.180 RESID 89 (E): H 8.098 8.098 8.024 0.074 RESID 90 (E): N 122.691 122.691 121.367 1.324 RESID 90 (E): HA 4.051 4.051 4.048 0.003 RESID 90 (E): C 178.711 178.711 178.835 -0.124 RESID 90 (E): CA 59.006 59.006 59.429 -0.423 RESID 90 (E): CB 29.674 29.674 29.732 -0.058 RESID 90 (E): H 7.385 7.385 8.291 -0.906 RESID 91 (L): N 116.573 116.573 118.639 -2.066 RESID 91 (L): HA 3.869 3.869 4.073 -0.204 RESID 91 (L): C 177.845 177.845 178.973 -1.128 RESID 91 (L): CA 58.367 58.367 57.958 0.409 RESID 91 (L): CB 43.623 43.623 41.960 1.663 RESID 91 (L): H 8.193 8.193 8.203 -0.010 RESID 92 (T): N 114.081 114.081 115.052 -0.971 RESID 92 (T): HA 3.730 3.730 4.035 -0.305 RESID 92 (T): C 178.158 178.158 176.540 1.618 RESID 92 (T): CA 67.738 67.738 67.227 0.511 RESID 92 (T): CB 68.875 68.875 68.684 0.191 RESID 92 (T): H 8.049 8.049 7.799 0.250 RESID 93 (Q): N 120.734 120.734 119.830 0.904 RESID 93 (Q): HA 4.023 4.023 4.051 -0.028 RESID 93 (Q): C 178.374 178.374 178.174 0.200 RESID 93 (Q): CA 59.177 59.177 58.892 0.285 RESID 93 (Q): CB 27.867 27.867 28.231 -0.364 RESID 93 (Q): H 8.193 8.193 8.061 0.132 RESID 94 (R): N 118.386 118.386 120.288 -1.902 RESID 94 (R): HA 4.143 4.143 4.420 -0.277 RESID 94 (R): C 179.985 179.985 178.931 1.054 RESID 94 (R): CA 57.787 57.787 57.502 0.285 RESID 94 (R): CB 29.483 29.483 29.848 -0.365 RESID 94 (R): H 8.438 8.438 7.981 0.457 RESID 95 (V): N 121.388 121.388 119.877 1.511 RESID 95 (V): HA 3.359 3.359 3.671 -0.312 RESID 95 (V): C 176.547 176.547 177.706 -1.159 RESID 95 (V): CA 67.427 67.427 66.545 0.882 RESID 95 (V): CB 31.740 31.740 31.161 0.579 RESID 95 (V): H 8.262 8.262 8.433 -0.171 RESID 96 (R): N 118.714 118.714 118.897 -0.183 RESID 96 (R): HA 4.012 4.012 3.862 0.150 RESID 96 (R): C 179.144 179.144 178.186 0.958 RESID 96 (R): CA 59.666 59.666 59.454 0.212 RESID 96 (R): CB 30.177 30.177 30.062 0.115 RESID 96 (R): H 7.930 7.930 8.032 -0.102 RESID 97 (E): N 118.159 118.159 119.418 -1.259 RESID 97 (E): HA 3.998 3.998 4.091 -0.093 RESID 97 (E): C 178.519 178.519 178.494 0.025 RESID 97 (E): CA 59.064 59.064 58.845 0.219 RESID 97 (E): CB 29.591 29.591 29.113 0.478 RESID 97 (E): H 8.258 8.258 8.048 0.210 RESID 98 (F): N 121.048 121.048 122.064 -1.016 RESID 98 (F): HA 4.153 4.153 4.144 0.009 RESID 98 (F): C 177.148 177.148 177.013 0.135 RESID 98 (F): CA 61.212 61.212 61.527 -0.315 RESID 98 (F): CB 39.860 39.860 39.318 0.542 RESID 98 (F): H 8.152 8.152 7.955 0.197 RESID 99 (L): N 117.083 117.083 117.907 -0.824 RESID 99 (L): HA 3.754 3.754 3.709 0.045 RESID 99 (L): C 178.470 178.470 178.264 0.206 RESID 99 (L): CA 56.290 56.290 57.229 -0.939 RESID 99 (L): CB 41.003 41.003 41.286 -0.283 RESID 99 (L): H 7.980 7.980 7.868 0.112 RESID 100 (K): N 120.538 120.538 116.651 3.887 RESID 100 (K): HA 4.127 4.127 4.128 -0.001 RESID 100 (K): C 178.519 178.519 179.075 -0.556 RESID 100 (K): CA 59.128 59.128 58.946 0.182 RESID 100 (K): CB 32.034 32.034 32.644 -0.610 RESID 100 (K): H 7.884 7.884 7.527 0.357 RESID 101 (T): N 111.476 111.476 114.384 -2.908 RESID 101 (T): HA 4.186 4.186 4.168 0.018 RESID 101 (T): C 175.297 175.297 176.153 -0.856 RESID 101 (T): CA 63.285 63.285 64.607 -1.322 RESID 101 (T): CB 69.257 69.257 68.968 0.289 RESID 101 (T): H 7.854 7.854 7.975 -0.121 RESID 102 (A): N 124.390 124.390 122.467 1.923 RESID 102 (A): HA 4.045 4.045 4.317 -0.272 RESID 102 (A): C 178.014 178.014 178.007 0.007 RESID 102 (A): CA 53.472 53.472 52.455 1.018 RESID 102 (A): CB 18.606 18.606 17.890 0.716 RESID 102 (A): H 7.873 7.873 7.650 0.223 RESID 103 (G): N 105.868 105.868 106.143 -0.275 RESID 103 (G): C 174.143 174.143 175.006 -0.863 RESID 103 (G): CA 45.564 45.564 45.536 0.028 RESID 103 (G): H 7.980 7.980 8.408 -0.428 RESID 104 (S): N 115.271 115.271 116.476 -1.205 RESID 104 (S): HA 4.430 4.430 4.638 -0.208 RESID 104 (S): C 174.575 174.575 173.970 0.605 RESID 104 (S): CA 58.755 58.755 56.880 1.875 RESID 104 (S): CB 63.523 63.523 62.973 0.550 RESID 104 (S): H 7.941 7.941 7.514 0.427 RESID 105 (L): N 123.200 123.200 125.322 -2.122 RESID 105 (L): HA 4.340 4.340 4.482 -0.142 RESID 105 (L): C 177.172 177.172 176.785 0.387 RESID 105 (L): CA 54.975 54.975 54.174 0.801 RESID 105 (L): CB 42.065 42.065 42.963 -0.898 RESID 105 (L): H 8.194 8.194 8.286 -0.092 RESID 106 (E): N 120.595 120.595 119.794 0.801 RESID 106 (E): HA 4.187 4.187 4.328 -0.141 RESID 106 (E): C 173.974 173.974 176.392 -2.418 RESID 106 (E): CA 56.702 56.702 56.308 0.394 RESID 106 (E): CB 30.185 30.185 30.168 0.017 RESID 106 (E): H 8.248 8.248 8.466 -0.218 RESID 107 (H): N 125.693 125.693 124.594 1.099 RESID 107 (H): HA 4.396 4.396 4.682 -0.286 RESID 107 (H): CA 57.441 57.441 55.294 2.147 RESID 107 (H): CB 30.442 30.442 29.255 1.187 RESID 107 (H): H 7.963 7.963 8.562 -0.599 N HA C CA CB H RESID 3 (K): -2.269 -0.343 -1.039 1.062 -0.633 0.184 RESID 4 (V): -3.436 0.525 0.148 -0.731 -0.153 -0.395 RESID 5 (L): 3.405 -0.202 -1.375 -0.140 -1.717 -0.010 RESID 6 (L): -0.684 -0.089 -1.093 0.271 0.930 0.018 RESID 7 (V): -2.305 0.305 -0.926 -0.360 1.037 0.541 RESID 8 (I): -3.635 0.230 0.100 -0.997 1.948 0.109 RESID 9 (S): -4.908 0.029 0.447 -0.012 -0.682 -0.132 RESID 10 (T): -2.537 0.154 -0.580 -2.112 -0.651 -0.565 RESID 11 (D): -1.417 0.179 ----- -1.587 1.338 -0.343 RESID 12 (T): ----- -0.008 0.748 -1.639 -0.417 ----- RESID 13 (N): 1.799 0.049 0.887 -0.229 0.573 0.111 RESID 14 (I): 0.323 0.051 -0.217 0.561 0.055 0.281 RESID 15 (I): -2.569 -0.079 -1.242 -2.606 -0.614 -0.573 RESID 16 (S): -0.764 -0.019 -0.479 -0.009 0.460 -0.149 RESID 17 (S): -1.819 0.062 0.254 -0.529 0.043 0.036 RESID 18 (V): -0.928 -0.062 -0.050 -0.176 -0.001 0.024 RESID 19 (Q): 0.994 0.076 -0.520 0.306 0.039 0.397 RESID 20 (E): 1.003 -0.139 -0.452 0.294 -0.102 0.238 RESID 21 (R): -2.222 -0.009 0.230 -0.786 -0.456 -0.319 RESID 22 (A): 0.567 0.026 -0.532 0.201 -0.981 -0.079 RESID 23 (K): -1.502 -0.099 0.184 -0.216 -0.150 0.076 RESID 24 (H): -1.464 0.048 ----- -0.835 0.467 -0.186 RESID 25 (N): ----- 0.273 -0.993 -0.497 1.933 ----- RESID 26 (Y): -0.294 0.148 ----- 0.398 0.557 0.101 RESID 27 (P): ----- 0.004 -0.419 -0.588 -0.099 ----- RESID 28 (G): 0.141 ----- ----- 1.098 ----- -0.294 RESID 29 (R): ----- -0.083 ----- -0.513 -1.979 ----- RESID 30 (Y): ----- 0.275 -2.318 2.820 0.537 ----- RESID 31 (I): 1.048 0.444 0.118 -1.086 1.890 0.339 RESID 32 (R): -2.038 0.029 -0.075 0.273 0.178 0.200 RESID 33 (T): 3.023 -0.171 -0.180 1.556 -1.411 0.318 RESID 34 (A): 1.327 -0.105 -0.461 0.024 -1.016 0.242 RESID 35 (T): 1.726 -0.069 -0.682 0.756 1.190 1.552 RESID 36 (S): 0.349 0.310 0.593 -0.433 2.941 0.099 RESID 37 (S): -4.005 -0.091 0.278 -0.529 -0.617 -0.008 RESID 38 (Q): 1.365 -0.280 -0.517 0.611 -0.406 0.694 RESID 39 (D): -1.277 -0.050 -0.395 0.348 0.547 -0.515 RESID 40 (I): -2.357 -0.091 -1.203 -0.759 -1.277 -0.278 RESID 41 (R): 0.742 -0.105 0.439 1.358 0.118 -0.041 RESID 42 (D): 1.545 -0.129 0.645 0.649 0.071 0.642 RESID 43 (I): 1.928 -0.164 -1.773 0.099 -0.167 0.989 RESID 44 (I): 1.088 -0.032 0.166 -0.109 -0.982 0.104 RESID 45 (K): -0.980 0.076 -0.466 -0.589 0.043 -0.226 RESID 46 (S): -1.045 0.151 -0.449 -0.741 0.755 0.299 RESID 47 (M): 0.360 0.180 -0.408 -0.452 1.045 0.161 RESID 48 (K): 1.370 0.016 -0.890 -1.139 0.111 0.306 RESID 49 (D): 3.173 0.289 -0.566 0.560 -1.105 0.668 RESID 50 (N): -4.815 0.130 ----- 0.078 1.843 -0.123 RESID 51 (G): ----- ----- 1.297 1.103 ----- ----- RESID 52 (K): 2.504 -0.232 ----- 1.385 -1.926 0.849 RESID 53 (P): ----- 0.296 -0.292 -0.377 0.752 ----- RESID 54 (L): -5.521 -0.068 -1.275 0.839 1.153 -0.335 RESID 55 (V): 3.681 -0.086 -0.544 -0.409 -1.439 0.538 RESID 56 (V): -1.238 0.028 -1.040 -1.693 1.205 0.451 RESID 57 (F): -2.895 0.047 -0.899 -0.039 0.044 -0.311 RESID 58 (V): -1.777 0.340 -1.026 -0.515 2.152 0.509 RESID 59 (N): 0.411 0.146 -0.830 0.192 -0.789 0.622 RESID 60 (G): -2.309 ----- 0.114 -0.132 ----- 0.067 RESID 61 (A): -1.473 0.009 0.420 -0.017 -1.261 -0.374 RESID 62 (S): 3.991 -0.146 ----- 0.287 -0.251 0.298 RESID 63 (Q): ----- -0.105 ----- -0.707 -0.230 ----- RESID 64 (N): ----- 0.049 -0.199 -0.083 0.712 ----- RESID 65 (D): 1.902 -0.415 -0.851 1.431 -0.067 -0.010 RESID 66 (V): -0.990 -0.182 -0.065 -0.297 -0.151 -0.089 RESID 67 (N): 2.163 -0.035 -0.340 -0.239 -0.698 0.075 RESID 68 (E): 0.555 0.126 0.069 0.324 -0.438 0.532 RESID 69 (F): -2.523 -0.221 -0.981 -0.199 -0.750 0.037 RESID 70 (Q): -0.794 0.466 -0.509 0.451 0.624 0.072 RESID 71 (N): 0.361 -0.081 0.021 0.193 0.157 0.134 RESID 72 (E): 0.724 0.008 -0.211 -0.094 0.075 0.312 RESID 73 (A): 0.025 -0.276 0.057 0.540 -0.797 0.446 RESID 74 (K): -0.947 0.069 1.348 0.309 0.044 -0.298 RESID 75 (K): 2.553 -0.299 0.124 0.916 -0.391 -0.038 RESID 76 (E): -3.372 -0.112 -0.710 -0.399 0.256 -0.142 RESID 77 (G): 0.633 ----- 0.459 0.747 ----- -0.170 RESID 78 (V): 1.425 -0.343 -0.721 0.636 1.485 0.349 RESID 79 (S): 0.362 -0.057 -0.445 -0.382 -0.391 0.501 RESID 80 (Y): 2.598 0.297 -1.375 -1.101 0.002 -0.063 RESID 81 (D): -2.832 -0.100 -0.961 -1.246 0.083 -0.095 RESID 82 (V): -3.019 0.642 -0.881 -0.345 2.783 -0.082 RESID 83 (L): -0.031 -0.020 -2.277 -0.245 1.843 0.302 RESID 84 (K): -1.797 0.298 -0.075 -1.428 1.143 -0.054 RESID 85 (S): -3.897 -0.104 1.579 0.120 -3.090 -0.280 RESID 86 (T): 1.428 -0.262 -0.880 0.369 -0.328 0.403 RESID 87 (D): -1.644 0.392 ----- -1.702 -1.381 0.397 RESID 88 (P): ----- -0.386 0.972 0.080 -0.408 ----- RESID 89 (E): 1.213 -0.060 -0.365 -0.104 -1.180 0.074 RESID 90 (E): 1.324 0.003 -0.124 -0.423 -0.058 -0.906 RESID 91 (L): -2.066 -0.204 -1.128 0.409 1.663 -0.010 RESID 92 (T): -0.971 -0.305 1.618 0.511 0.191 0.250 RESID 93 (Q): 0.904 -0.028 0.200 0.285 -0.364 0.132 RESID 94 (R): -1.902 -0.277 1.054 0.285 -0.365 0.457 RESID 95 (V): 1.511 -0.312 -1.159 0.882 0.579 -0.171 RESID 96 (R): -0.183 0.150 0.958 0.212 0.115 -0.102 RESID 97 (E): -1.259 -0.093 0.025 0.219 0.478 0.210 RESID 98 (F): -1.016 0.009 0.135 -0.315 0.542 0.197 RESID 99 (L): -0.824 0.045 0.206 -0.939 -0.283 0.112 RESID 100 (K): 3.887 -0.001 -0.556 0.182 -0.610 0.357 RESID 101 (T): -2.908 0.018 -0.856 -1.322 0.289 -0.121 RESID 102 (A): 1.923 -0.272 0.007 1.018 0.716 0.223 RESID 103 (G): -0.275 ----- -0.863 0.028 ----- -0.428 RESID 104 (S): -1.205 -0.208 0.605 1.875 0.550 0.427 RESID 105 (L): -2.122 -0.142 0.387 0.801 -0.898 -0.092 RESID 106 (E): 0.801 -0.141 -2.418 0.394 0.017 -0.218 RESID 107 (H): 1.099 -0.286 ----- 2.147 1.187 -0.599 DATA CS_STAT_INFO N RMS: 2.108 ppm Count: 95 Average Difference: 0.377 +/- 2.085 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 100 Average Difference: 0.008 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.884 ppm Count: 95 Average Difference: 0.327 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.870 ppm Count: 106 Average Difference: 0.039 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 100 Average Difference: -0.073 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 95 Average Difference: -0.093 +/- 0.370 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.207 -2.200 RESID 2 (G): CA 43.762 43.762 44.362 -0.600 RESID 3 (K): N 121.714 121.714 119.638 2.076 RESID 3 (K): HA 4.759 4.759 4.965 -0.206 RESID 3 (K): C 174.575 174.575 175.903 -1.328 RESID 3 (K): CA 55.894 55.894 55.208 0.686 RESID 3 (K): CB 34.690 34.690 35.468 -0.778 RESID 3 (K): H 8.349 8.349 8.037 0.312 RESID 4 (V): N 120.652 120.652 125.162 -4.510 RESID 4 (V): HA 5.313 5.313 4.593 0.720 RESID 4 (V): C 174.119 174.119 174.284 -0.165 RESID 4 (V): CA 60.007 60.007 60.521 -0.514 RESID 4 (V): CB 35.415 35.415 34.038 1.377 RESID 4 (V): H 8.213 8.213 8.741 -0.528 RESID 5 (L): N 129.714 129.714 127.314 2.400 RESID 5 (L): HA 4.475 4.475 4.310 0.165 RESID 5 (L): C 173.133 173.133 174.717 -1.584 RESID 5 (L): CA 52.661 52.661 52.859 -0.198 RESID 5 (L): CB 41.799 41.799 42.654 -0.855 RESID 5 (L): H 8.400 8.400 8.310 0.090 RESID 6 (L): N 129.544 129.544 130.326 -0.782 RESID 6 (L): HA 4.557 4.557 4.486 0.071 RESID 6 (L): C 173.758 173.758 174.728 -0.970 RESID 6 (L): CA 53.528 53.528 53.590 -0.062 RESID 6 (L): CB 43.517 43.517 42.212 1.305 RESID 6 (L): H 8.854 8.854 8.854 -0.000 RESID 7 (V): N 126.599 126.599 128.426 -1.827 RESID 7 (V): HA 4.495 4.495 3.967 0.528 RESID 7 (V): C 174.022 174.022 174.702 -0.680 RESID 7 (V): CA 61.676 61.676 62.206 -0.530 RESID 7 (V): CB 32.228 32.228 30.407 1.821 RESID 7 (V): H 8.931 8.931 8.272 0.659 RESID 8 (I): N 126.316 126.316 128.682 -2.366 RESID 8 (I): HA 4.558 4.558 4.413 0.145 RESID 8 (I): C 174.575 174.575 174.620 -0.045 RESID 8 (I): CA 59.755 59.755 60.372 -0.617 RESID 8 (I): CB 41.057 41.057 41.073 -0.016 RESID 8 (I): H 8.846 8.846 8.737 0.109 RESID 9 (S): N 117.819 117.819 119.864 -2.045 RESID 9 (S): HA 4.823 4.823 4.764 0.059 RESID 9 (S): C 175.176 175.176 174.009 1.167 RESID 9 (S): CA 56.959 56.959 57.106 -0.147 RESID 9 (S): CB 65.618 65.618 66.498 -0.880 RESID 9 (S): H 8.537 8.537 8.643 -0.106 RESID 10 (T): N 114.455 114.455 114.910 -0.455 RESID 10 (T): HA 4.326 4.326 4.212 0.114 RESID 10 (T): C 173.710 173.710 173.898 -0.188 RESID 10 (T): CA 62.303 62.303 63.581 -1.278 RESID 10 (T): CB 68.721 68.721 69.075 -0.354 RESID 10 (T): H 7.930 7.930 8.421 -0.491 RESID 11 (D): N 120.935 120.935 123.134 -2.199 RESID 11 (D): HA 4.965 4.965 4.924 0.041 RESID 11 (D): CA 52.772 52.772 53.726 -0.954 RESID 11 (D): CB 42.329 42.329 41.758 0.571 RESID 11 (D): H 7.713 7.713 7.918 -0.205 RESID 12 (T): HA 4.003 4.003 4.083 -0.080 RESID 12 (T): C 176.141 176.141 175.438 0.703 RESID 12 (T): CA 64.742 64.742 65.369 -0.627 RESID 12 (T): CB 68.620 68.620 69.008 -0.388 RESID 13 (N): N 121.260 121.260 120.756 0.504 RESID 13 (N): HA 4.547 4.547 4.499 0.048 RESID 13 (N): C 177.821 177.821 177.381 0.440 RESID 13 (N): CA 56.017 56.017 56.108 -0.091 RESID 13 (N): CB 38.150 38.150 37.677 0.473 RESID 13 (N): H 8.618 8.618 8.668 -0.050 RESID 14 (I): N 120.595 120.595 119.824 0.771 RESID 14 (I): HA 3.924 3.924 3.976 -0.052 RESID 14 (I): C 177.533 177.533 177.840 -0.307 RESID 14 (I): CA 63.172 63.172 62.145 1.027 RESID 14 (I): CB 37.182 37.182 37.221 -0.039 RESID 14 (I): H 7.728 7.728 7.527 0.201 RESID 15 (I): N 118.896 118.896 120.367 -1.471 RESID 15 (I): HA 3.612 3.612 3.684 -0.072 RESID 15 (I): C 177.052 177.052 178.286 -1.234 RESID 15 (I): CA 63.429 63.429 65.812 -2.383 RESID 15 (I): CB 36.900 36.900 37.447 -0.547 RESID 15 (I): H 7.452 7.452 7.629 -0.177 RESID 16 (S): N 114.833 114.833 115.350 -0.517 RESID 16 (S): HA 4.057 4.057 4.048 0.009 RESID 16 (S): C 176.427 176.427 176.848 -0.421 RESID 16 (S): CA 61.598 61.598 62.144 -0.546 RESID 16 (S): CB 62.681 62.681 62.754 -0.073 RESID 16 (S): H 7.981 7.981 8.051 -0.070 RESID 17 (S): N 116.552 116.552 118.505 -1.953 RESID 17 (S): HA 4.250 4.250 4.185 0.065 RESID 17 (S): C 176.908 176.908 176.782 0.126 RESID 17 (S): CA 61.301 61.301 61.637 -0.336 RESID 17 (S): CB 62.948 62.948 62.792 0.156 RESID 17 (S): H 7.732 7.732 7.679 0.053 RESID 18 (V): N 121.898 121.898 122.310 -0.412 RESID 18 (V): HA 3.671 3.671 3.800 -0.129 RESID 18 (V): C 178.014 178.014 178.037 -0.023 RESID 18 (V): CA 66.150 66.150 66.196 -0.046 RESID 18 (V): CB 31.615 31.615 30.971 0.644 RESID 18 (V): H 8.115 8.115 8.066 0.049 RESID 19 (Q): N 120.652 120.652 119.728 0.924 RESID 19 (Q): HA 3.250 3.250 2.757 0.493 RESID 19 (Q): C 177.581 177.581 177.877 -0.296 RESID 19 (Q): CA 59.410 59.410 58.914 0.496 RESID 19 (Q): CB 28.150 28.150 27.806 0.344 RESID 19 (Q): H 8.293 8.293 7.726 0.567 RESID 20 (E): N 118.756 118.756 118.955 -0.199 RESID 20 (E): HA 3.927 3.927 3.718 0.209 RESID 20 (E): C 178.783 178.783 178.888 -0.105 RESID 20 (E): CA 58.953 58.953 58.969 -0.017 RESID 20 (E): CB 29.061 29.061 29.136 -0.074 RESID 20 (E): H 7.929 7.929 7.654 0.275 RESID 21 (R): N 118.499 118.499 118.955 -0.456 RESID 21 (R): HA 4.080 4.080 4.058 0.022 RESID 21 (R): C 178.615 178.615 178.645 -0.030 RESID 21 (R): CA 58.730 58.730 59.143 -0.413 RESID 21 (R): CB 29.846 29.846 30.229 -0.383 RESID 21 (R): H 7.664 7.664 7.814 -0.150 RESID 22 (A): N 122.068 122.068 121.754 0.314 RESID 22 (A): HA 4.389 4.389 4.239 0.150 RESID 22 (A): C 178.903 178.903 179.254 -0.351 RESID 22 (A): CA 55.271 55.271 55.234 0.037 RESID 22 (A): CB 17.817 17.817 18.611 -0.794 RESID 22 (A): H 8.276 8.276 7.834 0.442 RESID 23 (K): N 116.347 116.347 116.871 -0.524 RESID 23 (K): HA 4.172 4.172 4.328 -0.156 RESID 23 (K): C 177.773 177.773 178.604 -0.831 RESID 23 (K): CA 58.686 58.686 58.562 0.124 RESID 23 (K): CB 32.287 32.287 32.426 -0.139 RESID 23 (K): H 8.156 8.156 7.821 0.335 RESID 24 (H): N 116.403 116.403 115.387 1.016 RESID 24 (H): HA 4.420 4.420 4.448 -0.028 RESID 24 (H): CA 57.931 57.931 57.771 0.160 RESID 24 (H): CB 30.724 30.724 29.844 0.880 RESID 24 (H): H 7.588 7.588 7.791 -0.203 RESID 25 (N): HA 4.568 4.568 4.589 -0.021 RESID 25 (N): C 173.902 173.902 175.174 -1.272 RESID 25 (N): CA 54.153 54.153 54.377 -0.224 RESID 25 (N): CB 41.028 41.028 40.057 0.971 RESID 26 (Y): N 118.565 118.565 120.469 -1.904 RESID 26 (Y): HA 4.996 4.996 4.820 0.176 RESID 26 (Y): CA 55.793 55.793 55.460 0.333 RESID 26 (Y): CB 39.387 39.387 38.431 0.956 RESID 26 (Y): H 8.039 8.039 8.197 -0.158 RESID 27 (P): HA 4.442 4.442 4.484 -0.042 RESID 27 (P): C 177.193 177.193 176.743 0.450 RESID 27 (P): CA 62.903 62.903 62.833 0.070 RESID 27 (P): CB 32.278 32.278 30.465 1.813 RESID 28 (G): N 110.089 110.089 109.383 0.706 RESID 28 (G): CA 46.992 46.992 45.715 1.277 RESID 28 (G): H 8.567 8.567 7.971 0.596 RESID 29 (R): HA 4.227 4.227 3.954 0.273 RESID 29 (R): CA 56.887 56.887 58.108 -1.221 RESID 29 (R): CB 28.870 28.870 28.369 0.501 RESID 30 (Y): HA 4.716 4.716 4.388 0.328 RESID 30 (Y): C 173.493 173.493 176.016 -2.523 RESID 30 (Y): CA 63.528 63.528 59.718 3.810 RESID 30 (Y): CB 39.452 39.452 38.704 0.748 RESID 31 (I): N 118.868 118.868 118.776 0.092 RESID 31 (I): HA 5.093 5.093 4.840 0.253 RESID 31 (I): C 175.128 175.128 174.616 0.512 RESID 31 (I): CA 59.646 59.646 60.288 -0.642 RESID 31 (I): CB 40.302 40.302 38.697 1.605 RESID 31 (I): H 7.719 7.719 7.437 0.282 RESID 32 (R): N 125.353 125.353 128.278 -2.925 RESID 32 (R): HA 4.916 4.916 4.826 0.090 RESID 32 (R): C 174.431 174.431 174.092 0.339 RESID 32 (R): CA 53.599 53.599 53.818 -0.219 RESID 32 (R): CB 34.801 34.801 34.130 0.671 RESID 32 (R): H 9.246 9.246 8.676 0.570 RESID 33 (T): N 116.017 116.017 116.104 -0.087 RESID 33 (T): HA 5.167 5.167 5.075 0.092 RESID 33 (T): C 173.325 173.325 174.182 -0.857 RESID 33 (T): CA 61.031 61.031 60.175 0.856 RESID 33 (T): CB 70.351 70.351 70.121 0.230 RESID 33 (T): H 8.568 8.568 8.486 0.082 RESID 34 (A): N 126.429 126.429 129.335 -2.906 RESID 34 (A): HA 4.844 4.844 4.574 0.270 RESID 34 (A): C 175.898 175.898 176.315 -0.417 RESID 34 (A): CA 50.522 50.522 51.088 -0.566 RESID 34 (A): CB 19.981 19.981 19.405 0.576 RESID 34 (A): H 8.729 8.729 8.356 0.373 RESID 35 (T): N 116.630 116.630 117.562 -0.932 RESID 35 (T): HA 4.578 4.578 4.821 -0.243 RESID 35 (T): C 173.373 173.373 174.792 -1.419 RESID 35 (T): CA 61.683 61.683 61.397 0.286 RESID 35 (T): CB 70.732 70.732 70.020 0.712 RESID 35 (T): H 10.129 10.129 8.213 1.916 RESID 36 (S): N 113.402 113.402 113.905 -0.503 RESID 36 (S): HA 4.836 4.836 4.662 0.174 RESID 36 (S): C 174.458 174.458 174.716 -0.258 RESID 36 (S): CA 56.524 56.524 55.819 0.705 RESID 36 (S): CB 66.884 66.884 64.483 2.401 RESID 36 (S): H 7.632 7.632 7.727 -0.095 RESID 37 (S): N 116.371 116.371 120.811 -4.440 RESID 37 (S): HA 4.069 4.069 4.234 -0.165 RESID 37 (S): C 176.403 176.403 175.965 0.438 RESID 37 (S): CA 61.535 61.535 61.764 -0.229 RESID 37 (S): CB 62.527 62.527 63.118 -0.591 RESID 37 (S): H 8.898 8.898 8.946 -0.048 RESID 38 (Q): N 121.235 121.235 120.310 0.925 RESID 38 (Q): HA 3.878 3.878 4.161 -0.283 RESID 38 (Q): C 177.533 177.533 178.034 -0.501 RESID 38 (Q): CA 58.904 58.904 58.950 -0.047 RESID 38 (Q): CB 27.762 27.762 27.972 -0.210 RESID 38 (Q): H 8.360 8.360 7.805 0.555 RESID 39 (D): N 118.782 118.782 120.031 -1.249 RESID 39 (D): HA 4.388 4.388 4.403 -0.015 RESID 39 (D): C 178.158 178.158 178.434 -0.276 RESID 39 (D): CA 57.465 57.465 57.425 0.040 RESID 39 (D): CB 41.077 41.077 40.474 0.603 RESID 39 (D): H 7.819 7.819 8.352 -0.533 RESID 40 (I): N 117.989 117.989 120.987 -2.998 RESID 40 (I): HA 3.554 3.554 3.690 -0.136 RESID 40 (I): C 176.908 176.908 178.273 -1.365 RESID 40 (I): CA 64.315 64.315 65.348 -1.033 RESID 40 (I): CB 36.541 36.541 38.005 -1.464 RESID 40 (I): H 7.463 7.463 7.616 -0.153 RESID 41 (R): N 119.009 119.009 117.665 1.344 RESID 41 (R): HA 3.852 3.852 3.955 -0.103 RESID 41 (R): C 178.951 178.951 178.289 0.662 RESID 41 (R): CA 60.212 60.212 59.238 0.974 RESID 41 (R): CB 29.311 29.311 29.482 -0.171 RESID 41 (R): H 7.906 7.906 7.909 -0.003 RESID 42 (D): N 120.482 120.482 119.993 0.489 RESID 42 (D): HA 4.394 4.394 4.446 -0.052 RESID 42 (D): C 179.216 179.216 178.555 0.661 RESID 42 (D): CA 57.542 57.542 57.149 0.393 RESID 42 (D): CB 40.597 40.597 40.611 -0.014 RESID 42 (D): H 8.344 8.344 7.671 0.673 RESID 43 (I): N 122.521 122.521 120.153 2.368 RESID 43 (I): HA 3.524 3.524 3.703 -0.179 RESID 43 (I): C 176.282 176.282 178.131 -1.849 RESID 43 (I): CA 65.488 65.488 65.395 0.093 RESID 43 (I): CB 38.049 38.049 38.244 -0.195 RESID 43 (I): H 8.519 8.519 7.711 0.808 RESID 44 (I): N 120.597 120.597 119.387 1.210 RESID 44 (I): HA 3.554 3.554 3.526 0.028 RESID 44 (I): C 177.941 177.941 177.841 0.100 RESID 44 (I): CA 64.518 64.518 64.704 -0.186 RESID 44 (I): CB 36.409 36.409 37.284 -0.875 RESID 44 (I): H 8.185 8.185 7.596 0.589 RESID 45 (K): N 118.708 118.708 119.241 -0.533 RESID 45 (K): HA 3.960 3.960 3.939 0.021 RESID 45 (K): C 178.855 178.855 178.864 -0.009 RESID 45 (K): CA 59.597 59.597 59.971 -0.374 RESID 45 (K): CB 32.085 32.085 32.255 -0.170 RESID 45 (K): H 7.923 7.923 8.118 -0.195 RESID 46 (S): N 113.741 113.741 114.089 -0.348 RESID 46 (S): HA 4.377 4.377 4.485 -0.108 RESID 46 (S): C 175.729 175.729 176.127 -0.398 RESID 46 (S): CA 60.566 60.566 60.729 -0.163 RESID 46 (S): CB 63.479 63.479 63.313 0.166 RESID 46 (S): H 7.921 7.921 7.556 0.365 RESID 47 (M): N 119.745 119.745 121.396 -1.651 RESID 47 (M): HA 4.607 4.607 4.288 0.319 RESID 47 (M): C 177.557 177.557 177.895 -0.338 RESID 47 (M): CA 55.646 55.646 56.352 -0.706 RESID 47 (M): CB 32.363 32.363 31.111 1.252 RESID 47 (M): H 7.855 7.855 7.925 -0.070 RESID 48 (K): N 120.595 120.595 119.234 1.361 RESID 48 (K): HA 4.077 4.077 4.115 -0.038 RESID 48 (K): C 176.860 176.860 178.068 -1.208 RESID 48 (K): CA 58.000 58.000 58.963 -0.963 RESID 48 (K): CB 32.278 32.278 32.002 0.276 RESID 48 (K): H 7.682 7.682 7.596 0.086 RESID 49 (D): N 118.386 118.386 116.710 1.676 RESID 49 (D): HA 4.593 4.593 4.539 0.054 RESID 49 (D): C 175.417 175.417 176.410 -0.993 RESID 49 (D): CA 55.131 55.131 56.099 -0.968 RESID 49 (D): CB 40.784 40.784 40.982 -0.198 RESID 49 (D): H 8.314 8.314 7.764 0.550 RESID 50 (N): N 115.136 115.136 119.446 -4.310 RESID 50 (N): HA 4.724 4.724 4.629 0.095 RESID 50 (N): CA 53.047 53.047 53.493 -0.446 RESID 50 (N): CB 39.933 39.933 38.421 1.512 RESID 50 (N): H 7.794 7.794 8.078 -0.284 RESID 51 (G): C 174.359 174.359 172.749 1.610 RESID 51 (G): CA 45.950 45.950 44.712 1.238 RESID 52 (K): N 122.683 122.683 118.341 4.342 RESID 52 (K): HA 4.561 4.561 4.849 -0.288 RESID 52 (K): CA 54.153 54.153 52.494 1.659 RESID 52 (K): CB 32.278 32.278 33.424 -1.146 RESID 52 (K): H 8.035 8.035 7.465 0.570 RESID 53 (P): HA 5.083 5.083 5.337 -0.254 RESID 53 (P): C 175.345 175.345 175.794 -0.449 RESID 53 (P): CA 62.405 62.405 62.566 -0.161 RESID 53 (P): CB 33.069 33.069 32.365 0.704 RESID 54 (L): N 118.103 118.103 121.810 -3.707 RESID 54 (L): HA 4.970 4.970 5.033 -0.063 RESID 54 (L): C 174.383 174.383 176.103 -1.720 RESID 54 (L): CA 54.011 54.011 53.799 0.212 RESID 54 (L): CB 47.981 47.981 46.849 1.132 RESID 54 (L): H 8.138 8.138 8.662 -0.524 RESID 55 (V): N 124.786 124.786 119.851 4.935 RESID 55 (V): HA 4.407 4.407 4.386 0.021 RESID 55 (V): C 173.469 173.469 174.104 -0.635 RESID 55 (V): CA 61.163 61.163 61.848 -0.685 RESID 55 (V): CB 32.868 32.868 34.104 -1.236 RESID 55 (V): H 8.877 8.877 8.860 0.017 RESID 56 (V): N 126.202 126.202 127.926 -1.724 RESID 56 (V): HA 4.705 4.705 4.786 -0.081 RESID 56 (V): C 174.143 174.143 175.236 -1.093 RESID 56 (V): CA 59.298 59.298 61.139 -1.841 RESID 56 (V): CB 33.676 33.676 32.154 1.522 RESID 56 (V): H 8.912 8.912 8.243 0.669 RESID 57 (F): N 125.409 125.409 128.748 -3.339 RESID 57 (F): HA 4.838 4.838 4.646 0.192 RESID 57 (F): C 175.225 175.225 176.146 -0.921 RESID 57 (F): CA 57.230 57.230 57.571 -0.341 RESID 57 (F): CB 39.979 39.979 39.146 0.833 RESID 57 (F): H 8.909 8.909 8.871 0.038 RESID 58 (V): N 124.333 124.333 126.109 -1.776 RESID 58 (V): HA 4.234 4.234 4.029 0.205 RESID 58 (V): C 174.046 174.046 175.513 -1.467 RESID 58 (V): CA 62.284 62.284 62.584 -0.300 RESID 58 (V): CB 32.350 32.350 30.426 1.924 RESID 58 (V): H 8.847 8.847 8.300 0.547 RESID 59 (N): N 125.862 125.862 126.368 -0.506 RESID 59 (N): HA 4.916 4.916 4.675 0.241 RESID 59 (N): C 174.816 174.816 175.792 -0.976 RESID 59 (N): CA 52.167 52.167 52.908 -0.741 RESID 59 (N): CB 38.342 38.342 38.376 -0.034 RESID 59 (N): H 8.551 8.551 7.986 0.565 RESID 60 (G): N 111.646 111.646 113.668 -2.022 RESID 60 (G): C 174.070 174.070 173.623 0.447 RESID 60 (G): CA 45.539 45.539 45.653 -0.113 RESID 60 (G): H 8.624 8.624 8.139 0.485 RESID 61 (A): N 121.558 121.558 124.572 -3.014 RESID 61 (A): HA 4.281 4.281 4.286 -0.005 RESID 61 (A): C 176.772 176.772 177.326 -0.554 RESID 61 (A): CA 52.307 52.307 52.441 -0.134 RESID 61 (A): CB 18.467 18.467 19.187 -0.720 RESID 61 (A): H 7.241 7.241 7.619 -0.378 RESID 62 (S): N 117.883 117.883 118.542 -0.659 RESID 62 (S): HA 4.559 4.559 4.473 0.086 RESID 62 (S): CA 56.879 56.879 57.656 -0.777 RESID 62 (S): CB 65.213 65.213 64.051 1.162 RESID 62 (S): H 8.926 8.926 8.364 0.562 RESID 63 (Q): HA 3.939 3.939 4.063 -0.124 RESID 63 (Q): CA 58.673 58.673 59.197 -0.524 RESID 63 (Q): CB 28.029 28.029 28.166 -0.137 RESID 64 (N): HA 4.485 4.485 4.434 0.051 RESID 64 (N): C 177.028 177.028 177.636 -0.608 RESID 64 (N): CA 56.169 56.169 56.305 -0.136 RESID 64 (N): CB 38.226 38.226 37.397 0.830 RESID 65 (D): N 121.501 121.501 120.696 0.805 RESID 65 (D): HA 4.360 4.360 4.727 -0.367 RESID 65 (D): C 177.773 177.773 178.476 -0.703 RESID 65 (D): CA 57.536 57.536 56.636 0.900 RESID 65 (D): CB 40.276 40.276 40.653 -0.377 RESID 65 (D): H 7.817 7.817 7.623 0.194 RESID 66 (V): N 120.142 120.142 120.786 -0.644 RESID 66 (V): HA 3.356 3.356 3.604 -0.248 RESID 66 (V): C 177.749 177.749 177.787 -0.038 RESID 66 (V): CA 66.871 66.871 66.701 0.170 RESID 66 (V): CB 31.330 31.330 31.531 -0.201 RESID 66 (V): H 7.815 7.815 7.890 -0.075 RESID 67 (N): N 119.575 119.575 118.052 1.523 RESID 67 (N): HA 4.419 4.419 4.456 -0.037 RESID 67 (N): C 177.413 177.413 177.784 -0.371 RESID 67 (N): CA 56.299 56.299 56.171 0.128 RESID 67 (N): CB 37.746 37.746 38.009 -0.263 RESID 67 (N): H 8.359 8.359 8.495 -0.136 RESID 68 (E): N 121.218 121.218 120.536 0.682 RESID 68 (E): HA 4.134 4.134 4.012 0.122 RESID 68 (E): C 178.519 178.519 178.615 -0.096 RESID 68 (E): CA 59.631 59.631 59.198 0.433 RESID 68 (E): CB 28.972 28.972 29.425 -0.453 RESID 68 (E): H 8.348 8.348 7.654 0.694 RESID 69 (F): N 119.235 119.235 122.046 -2.811 RESID 69 (F): HA 3.764 3.764 3.953 -0.189 RESID 69 (F): C 175.946 175.946 176.824 -0.878 RESID 69 (F): CA 61.755 61.755 62.102 -0.347 RESID 69 (F): CB 38.206 38.206 39.045 -0.839 RESID 69 (F): H 8.206 8.206 8.210 -0.004 RESID 70 (Q): N 116.573 116.573 117.227 -0.654 RESID 70 (Q): HA 3.292 3.292 3.028 0.264 RESID 70 (Q): C 177.941 177.941 178.546 -0.605 RESID 70 (Q): CA 59.438 59.438 59.044 0.394 RESID 70 (Q): CB 28.909 28.909 28.404 0.505 RESID 70 (Q): H 8.045 8.045 8.263 -0.218 RESID 71 (N): N 118.046 118.046 118.128 -0.082 RESID 71 (N): HA 4.414 4.414 4.432 -0.018 RESID 71 (N): C 178.206 178.206 177.604 0.602 RESID 71 (N): CA 55.980 55.980 56.076 -0.096 RESID 71 (N): CB 38.176 38.176 38.034 0.142 RESID 71 (N): H 8.305 8.305 8.239 0.066 RESID 72 (E): N 121.444 121.444 120.009 1.435 RESID 72 (E): HA 4.019 4.019 3.976 0.043 RESID 72 (E): C 178.086 178.086 178.740 -0.654 RESID 72 (E): CA 58.742 58.742 58.838 -0.096 RESID 72 (E): CB 28.947 28.947 28.978 -0.031 RESID 72 (E): H 8.488 8.488 7.881 0.607 RESID 73 (A): N 121.841 121.841 122.541 -0.700 RESID 73 (A): HA 3.644 3.644 3.761 -0.117 RESID 73 (A): C 179.576 179.576 179.159 0.417 RESID 73 (A): CA 55.743 55.743 55.440 0.303 RESID 73 (A): CB 17.209 17.209 18.095 -0.886 RESID 73 (A): H 8.524 8.524 8.112 0.412 RESID 74 (K): N 116.743 116.743 117.565 -0.822 RESID 74 (K): HA 4.202 4.202 4.111 0.091 RESID 74 (K): C 180.000 180.000 178.804 1.196 RESID 74 (K): CA 59.147 59.147 58.764 0.383 RESID 74 (K): CB 32.437 32.437 32.404 0.033 RESID 74 (K): H 7.756 7.756 7.883 -0.127 RESID 75 (K): N 120.312 120.312 117.822 2.490 RESID 75 (K): HA 4.004 4.004 4.277 -0.273 RESID 75 (K): C 178.326 178.326 178.297 0.029 RESID 75 (K): CA 59.178 59.178 58.355 0.823 RESID 75 (K): CB 32.306 32.306 32.439 -0.133 RESID 75 (K): H 7.697 7.697 7.706 -0.009 RESID 76 (E): N 114.648 114.648 117.441 -2.793 RESID 76 (E): HA 4.469 4.469 4.362 0.107 RESID 76 (E): C 176.331 176.331 176.941 -0.610 RESID 76 (E): CA 55.132 55.132 55.449 -0.317 RESID 76 (E): CB 29.889 29.889 29.524 0.365 RESID 76 (E): H 7.865 7.865 7.904 -0.039 RESID 77 (G): N 108.984 108.984 106.953 2.031 RESID 77 (G): C 174.672 174.672 174.427 0.245 RESID 77 (G): CA 46.469 46.469 45.222 1.246 RESID 77 (G): H 7.799 7.799 7.639 0.160 RESID 78 (V): N 122.181 122.181 121.850 0.331 RESID 78 (V): HA 4.100 4.100 4.058 0.042 RESID 78 (V): C 175.249 175.249 175.817 -0.568 RESID 78 (V): CA 61.784 61.784 62.363 -0.579 RESID 78 (V): CB 33.569 33.569 30.931 2.638 RESID 78 (V): H 8.365 8.365 7.787 0.578 RESID 79 (S): N 123.710 123.710 123.623 0.087 RESID 79 (S): HA 4.514 4.514 4.650 -0.136 RESID 79 (S): C 172.844 172.844 173.226 -0.382 RESID 79 (S): CA 58.149 58.149 58.134 0.015 RESID 79 (S): CB 63.880 63.880 64.254 -0.374 RESID 79 (S): H 8.648 8.648 8.199 0.449 RESID 80 (Y): N 119.009 119.009 116.198 2.811 RESID 80 (Y): HA 5.876 5.876 5.532 0.344 RESID 80 (Y): C 172.772 172.772 174.141 -1.369 RESID 80 (Y): CA 55.520 55.520 56.917 -1.397 RESID 80 (Y): CB 41.612 41.612 41.556 0.056 RESID 80 (Y): H 7.969 7.969 7.948 0.021 RESID 81 (D): N 120.595 120.595 122.050 -1.455 RESID 81 (D): HA 4.916 4.916 5.028 -0.112 RESID 81 (D): C 173.998 173.998 174.996 -0.998 RESID 81 (D): CA 52.537 52.537 53.580 -1.043 RESID 81 (D): CB 44.729 44.729 44.569 0.160 RESID 81 (D): H 8.564 8.564 8.713 -0.149 RESID 82 (V): N 121.048 121.048 123.610 -2.562 RESID 82 (V): HA 4.815 4.815 4.063 0.752 RESID 82 (V): C 174.527 174.527 175.179 -0.652 RESID 82 (V): CA 61.454 61.454 62.351 -0.897 RESID 82 (V): CB 34.085 34.085 31.883 2.202 RESID 82 (V): H 8.632 8.632 8.642 -0.010 RESID 83 (L): N 131.572 131.572 131.426 0.146 RESID 83 (L): HA 4.621 4.621 4.614 0.007 RESID 83 (L): C 172.484 172.484 174.716 -2.232 RESID 83 (L): CA 53.568 53.568 54.068 -0.500 RESID 83 (L): CB 44.551 44.551 42.993 1.558 RESID 83 (L): H 9.160 9.160 8.583 0.577 RESID 84 (K): N 126.882 126.882 128.157 -1.275 RESID 84 (K): HA 5.431 5.431 5.106 0.325 RESID 84 (K): C 175.609 175.609 175.440 0.169 RESID 84 (K): CA 54.252 54.252 55.453 -1.200 RESID 84 (K): CB 34.035 34.035 33.293 0.742 RESID 84 (K): H 8.618 8.618 8.671 -0.053 RESID 85 (S): N 116.290 116.290 119.249 -2.959 RESID 85 (S): HA 4.697 4.697 4.844 -0.147 RESID 85 (S): C 174.046 174.046 172.383 1.663 RESID 85 (S): CA 57.502 57.502 57.903 -0.401 RESID 85 (S): CB 64.030 64.030 66.675 -2.645 RESID 85 (S): H 7.909 7.909 8.424 -0.515 RESID 86 (T): N 115.497 115.497 113.370 2.127 RESID 86 (T): HA 4.349 4.349 4.559 -0.210 RESID 86 (T): C 172.147 172.147 173.108 -0.961 RESID 86 (T): CA 61.225 61.225 61.107 0.118 RESID 86 (T): CB 68.857 68.857 69.160 -0.303 RESID 86 (T): H 8.782 8.782 8.448 0.334 RESID 87 (D): N 124.446 124.446 126.748 -2.302 RESID 87 (D): HA 5.172 5.172 4.806 0.366 RESID 87 (D): CA 50.526 50.526 52.335 -1.809 RESID 87 (D): CB 42.355 42.355 43.293 -0.938 RESID 87 (D): H 8.731 8.731 8.447 0.284 RESID 88 (P): HA 4.082 4.082 4.270 -0.188 RESID 88 (P): C 178.759 178.759 177.655 1.104 RESID 88 (P): CA 64.996 64.996 65.104 -0.108 RESID 88 (P): CB 32.253 32.253 32.367 -0.114 RESID 89 (E): N 119.745 119.745 117.313 2.432 RESID 89 (E): HA 4.168 4.168 4.168 -0.000 RESID 89 (E): C 178.446 178.446 178.469 -0.023 RESID 89 (E): CA 58.996 58.996 58.612 0.384 RESID 89 (E): CB 28.433 28.433 28.901 -0.468 RESID 89 (E): H 8.098 8.098 7.937 0.161 RESID 90 (E): N 122.691 122.691 121.507 1.184 RESID 90 (E): HA 4.051 4.051 4.164 -0.113 RESID 90 (E): C 178.711 178.711 178.985 -0.274 RESID 90 (E): CA 59.006 59.006 58.804 0.202 RESID 90 (E): CB 29.674 29.674 29.965 -0.291 RESID 90 (E): H 7.385 7.385 8.124 -0.739 RESID 91 (L): N 116.573 116.573 118.962 -2.389 RESID 91 (L): HA 3.869 3.869 4.036 -0.167 RESID 91 (L): C 177.845 177.845 179.131 -1.286 RESID 91 (L): CA 58.367 58.367 58.113 0.254 RESID 91 (L): CB 43.623 43.623 41.809 1.814 RESID 91 (L): H 8.193 8.193 8.468 -0.275 RESID 92 (T): N 114.081 114.081 114.307 -0.226 RESID 92 (T): HA 3.730 3.730 4.103 -0.373 RESID 92 (T): C 178.158 178.158 176.626 1.532 RESID 92 (T): CA 67.738 67.738 66.911 0.827 RESID 92 (T): CB 68.875 68.875 68.558 0.316 RESID 92 (T): H 8.049 8.049 7.928 0.121 RESID 93 (Q): N 120.734 120.734 120.220 0.514 RESID 93 (Q): HA 4.023 4.023 4.137 -0.114 RESID 93 (Q): C 178.374 178.374 178.404 -0.030 RESID 93 (Q): CA 59.177 59.177 58.805 0.372 RESID 93 (Q): CB 27.867 27.867 28.202 -0.335 RESID 93 (Q): H 8.193 8.193 7.764 0.429 RESID 94 (R): N 118.386 118.386 120.501 -2.115 RESID 94 (R): HA 4.143 4.143 4.347 -0.204 RESID 94 (R): C 179.985 179.985 178.812 1.173 RESID 94 (R): CA 57.787 57.787 57.489 0.298 RESID 94 (R): CB 29.483 29.483 29.539 -0.056 RESID 94 (R): H 8.438 8.438 7.897 0.541 RESID 95 (V): N 121.388 121.388 119.681 1.707 RESID 95 (V): HA 3.359 3.359 3.597 -0.238 RESID 95 (V): C 176.547 176.547 177.695 -1.148 RESID 95 (V): CA 67.427 67.427 67.414 0.013 RESID 95 (V): CB 31.740 31.740 31.506 0.234 RESID 95 (V): H 8.262 8.262 8.059 0.203 RESID 96 (R): N 118.714 118.714 118.319 0.395 RESID 96 (R): HA 4.012 4.012 4.218 -0.206 RESID 96 (R): C 179.144 179.144 178.413 0.731 RESID 96 (R): CA 59.666 59.666 59.082 0.584 RESID 96 (R): CB 30.177 30.177 30.038 0.139 RESID 96 (R): H 7.930 7.930 7.938 -0.008 RESID 97 (E): N 118.159 118.159 119.279 -1.120 RESID 97 (E): HA 3.998 3.998 4.058 -0.060 RESID 97 (E): C 178.519 178.519 178.420 0.099 RESID 97 (E): CA 59.064 59.064 58.843 0.221 RESID 97 (E): CB 29.591 29.591 28.983 0.608 RESID 97 (E): H 8.258 8.258 7.999 0.259 RESID 98 (F): N 121.048 121.048 122.090 -1.042 RESID 98 (F): HA 4.153 4.153 4.281 -0.128 RESID 98 (F): C 177.148 177.148 177.444 -0.296 RESID 98 (F): CA 61.212 61.212 61.211 0.001 RESID 98 (F): CB 39.860 39.860 39.500 0.360 RESID 98 (F): H 8.152 8.152 7.911 0.241 RESID 99 (L): N 117.083 117.083 117.560 -0.477 RESID 99 (L): HA 3.754 3.754 3.862 -0.108 RESID 99 (L): C 178.470 178.470 178.689 -0.219 RESID 99 (L): CA 56.290 56.290 57.272 -0.982 RESID 99 (L): CB 41.003 41.003 41.153 -0.150 RESID 99 (L): H 7.980 7.980 8.080 -0.100 RESID 100 (K): N 120.538 120.538 118.532 2.006 RESID 100 (K): HA 4.127 4.127 4.293 -0.166 RESID 100 (K): C 178.519 178.519 179.144 -0.625 RESID 100 (K): CA 59.128 59.128 58.539 0.589 RESID 100 (K): CB 32.034 32.034 32.353 -0.319 RESID 100 (K): H 7.884 7.884 7.551 0.333 RESID 101 (T): N 111.476 111.476 112.855 -1.379 RESID 101 (T): HA 4.186 4.186 4.264 -0.078 RESID 101 (T): C 175.297 175.297 175.423 -0.126 RESID 101 (T): CA 63.285 63.285 65.366 -2.081 RESID 101 (T): CB 69.257 69.257 69.075 0.182 RESID 101 (T): H 7.854 7.854 8.068 -0.214 RESID 102 (A): N 124.390 124.390 122.680 1.710 RESID 102 (A): HA 4.045 4.045 4.203 -0.158 RESID 102 (A): C 178.014 178.014 179.402 -1.388 RESID 102 (A): CA 53.472 53.472 53.669 -0.197 RESID 102 (A): CB 18.606 18.606 17.989 0.617 RESID 102 (A): H 7.873 7.873 7.562 0.311 RESID 103 (G): N 105.868 105.868 106.593 -0.725 RESID 103 (G): C 174.143 174.143 175.296 -1.153 RESID 103 (G): CA 45.564 45.564 45.530 0.034 RESID 103 (G): H 7.980 7.980 7.745 0.235 RESID 104 (S): N 115.271 115.271 117.841 -2.570 RESID 104 (S): HA 4.430 4.430 4.599 -0.169 RESID 104 (S): C 174.575 174.575 173.506 1.069 RESID 104 (S): CA 58.755 58.755 56.991 1.764 RESID 104 (S): CB 63.523 63.523 62.153 1.370 RESID 104 (S): H 7.941 7.941 7.640 0.301 RESID 105 (L): N 123.200 123.200 126.520 -3.320 RESID 105 (L): HA 4.340 4.340 4.278 0.062 RESID 105 (L): C 177.172 177.172 176.678 0.494 RESID 105 (L): CA 54.975 54.975 54.398 0.577 RESID 105 (L): CB 42.065 42.065 40.850 1.215 RESID 105 (L): H 8.194 8.194 8.179 0.015 RESID 106 (E): N 120.595 120.595 122.768 -2.173 RESID 106 (E): HA 4.187 4.187 3.939 0.248 RESID 106 (E): C 173.974 173.974 176.413 -2.439 RESID 106 (E): CA 56.702 56.702 55.389 1.312 RESID 106 (E): CB 30.185 30.185 30.399 -0.214 RESID 106 (E): H 8.248 8.248 7.611 0.637 RESID 107 (H): N 125.693 125.693 121.331 4.362 RESID 107 (H): HA 4.396 4.396 4.609 -0.213 RESID 107 (H): CA 57.441 57.441 56.556 0.885 RESID 107 (H): CB 30.442 30.442 29.823 0.619 RESID 107 (H): H 7.963 7.963 8.553 -0.590 N HA C CA CB H RESID 3 (K): 2.076 -0.206 -1.328 0.686 -0.778 0.312 RESID 4 (V): -4.510 0.720 -0.165 -0.514 1.377 -0.528 RESID 5 (L): 2.400 0.165 -1.584 -0.198 -0.855 0.090 RESID 6 (L): -0.782 0.071 -0.970 -0.062 1.305 -0.000 RESID 7 (V): -1.827 0.528 -0.680 -0.530 1.821 0.659 RESID 8 (I): -2.366 0.145 -0.045 -0.617 -0.016 0.109 RESID 9 (S): -2.045 0.059 1.167 -0.147 -0.880 -0.106 RESID 10 (T): -0.455 0.114 -0.188 -1.278 -0.354 -0.491 RESID 11 (D): -2.199 0.041 ----- -0.954 0.571 -0.205 RESID 12 (T): ----- -0.080 0.703 -0.627 -0.388 ----- RESID 13 (N): 0.504 0.048 0.440 -0.091 0.473 -0.050 RESID 14 (I): 0.771 -0.052 -0.307 1.027 -0.039 0.201 RESID 15 (I): -1.471 -0.072 -1.234 -2.383 -0.547 -0.177 RESID 16 (S): -0.517 0.009 -0.421 -0.546 -0.073 -0.070 RESID 17 (S): -1.953 0.065 0.126 -0.336 0.156 0.053 RESID 18 (V): -0.412 -0.129 -0.023 -0.046 0.644 0.049 RESID 19 (Q): 0.924 0.493 -0.296 0.496 0.344 0.567 RESID 20 (E): -0.199 0.209 -0.105 -0.017 -0.074 0.275 RESID 21 (R): -0.456 0.022 -0.030 -0.413 -0.383 -0.150 RESID 22 (A): 0.314 0.150 -0.351 0.037 -0.794 0.442 RESID 23 (K): -0.524 -0.156 -0.831 0.124 -0.139 0.335 RESID 24 (H): 1.016 -0.028 ----- 0.160 0.880 -0.203 RESID 25 (N): ----- -0.021 -1.272 -0.224 0.971 ----- RESID 26 (Y): -1.904 0.176 ----- 0.333 0.956 -0.158 RESID 27 (P): ----- -0.042 0.450 0.070 1.813 ----- RESID 28 (G): 0.706 ----- ----- 1.277 ----- 0.596 RESID 29 (R): ----- 0.273 ----- -1.221 0.501 ----- RESID 30 (Y): ----- 0.328 -2.523 3.810 0.748 ----- RESID 31 (I): 0.092 0.253 0.512 -0.642 1.605 0.282 RESID 32 (R): -2.925 0.090 0.339 -0.219 0.671 0.570 RESID 33 (T): -0.087 0.092 -0.857 0.856 0.230 0.082 RESID 34 (A): -2.906 0.270 -0.417 -0.566 0.576 0.373 RESID 35 (T): -0.932 -0.243 -1.419 0.286 0.712 1.916 RESID 36 (S): -0.503 0.174 -0.258 0.705 2.401 -0.095 RESID 37 (S): -4.440 -0.165 0.438 -0.229 -0.591 -0.048 RESID 38 (Q): 0.925 -0.283 -0.501 -0.047 -0.210 0.555 RESID 39 (D): -1.249 -0.015 -0.276 0.040 0.603 -0.533 RESID 40 (I): -2.998 -0.136 -1.365 -1.033 -1.464 -0.153 RESID 41 (R): 1.344 -0.103 0.662 0.974 -0.171 -0.003 RESID 42 (D): 0.489 -0.052 0.661 0.393 -0.014 0.673 RESID 43 (I): 2.368 -0.179 -1.849 0.093 -0.195 0.808 RESID 44 (I): 1.210 0.028 0.100 -0.186 -0.875 0.589 RESID 45 (K): -0.533 0.021 -0.009 -0.374 -0.170 -0.195 RESID 46 (S): -0.348 -0.108 -0.398 -0.163 0.166 0.365 RESID 47 (M): -1.651 0.319 -0.338 -0.706 1.252 -0.070 RESID 48 (K): 1.361 -0.038 -1.208 -0.963 0.276 0.086 RESID 49 (D): 1.676 0.054 -0.993 -0.968 -0.198 0.550 RESID 50 (N): -4.310 0.095 ----- -0.446 1.512 -0.284 RESID 51 (G): ----- ----- 1.610 1.238 ----- ----- RESID 52 (K): 4.342 -0.288 ----- 1.659 -1.146 0.570 RESID 53 (P): ----- -0.254 -0.449 -0.161 0.704 ----- RESID 54 (L): -3.707 -0.063 -1.720 0.212 1.132 -0.524 RESID 55 (V): 4.935 0.021 -0.635 -0.685 -1.236 0.017 RESID 56 (V): -1.724 -0.081 -1.093 -1.841 1.522 0.669 RESID 57 (F): -3.339 0.192 -0.921 -0.341 0.833 0.038 RESID 58 (V): -1.776 0.205 -1.467 -0.300 1.924 0.547 RESID 59 (N): -0.506 0.241 -0.976 -0.741 -0.034 0.565 RESID 60 (G): -2.022 ----- 0.447 -0.113 ----- 0.485 RESID 61 (A): -3.014 -0.005 -0.554 -0.134 -0.720 -0.378 RESID 62 (S): -0.659 0.086 ----- -0.777 1.162 0.562 RESID 63 (Q): ----- -0.124 ----- -0.524 -0.137 ----- RESID 64 (N): ----- 0.051 -0.608 -0.136 0.830 ----- RESID 65 (D): 0.805 -0.367 -0.703 0.900 -0.377 0.194 RESID 66 (V): -0.644 -0.248 -0.038 0.170 -0.201 -0.075 RESID 67 (N): 1.523 -0.037 -0.371 0.128 -0.263 -0.136 RESID 68 (E): 0.682 0.122 -0.096 0.433 -0.453 0.694 RESID 69 (F): -2.811 -0.189 -0.878 -0.347 -0.839 -0.004 RESID 70 (Q): -0.654 0.264 -0.605 0.394 0.505 -0.218 RESID 71 (N): -0.082 -0.018 0.602 -0.096 0.142 0.066 RESID 72 (E): 1.435 0.043 -0.654 -0.096 -0.031 0.607 RESID 73 (A): -0.700 -0.117 0.417 0.303 -0.886 0.412 RESID 74 (K): -0.822 0.091 1.196 0.383 0.033 -0.127 RESID 75 (K): 2.490 -0.273 0.029 0.823 -0.133 -0.009 RESID 76 (E): -2.793 0.107 -0.610 -0.317 0.365 -0.039 RESID 77 (G): 2.031 ----- 0.245 1.246 ----- 0.160 RESID 78 (V): 0.331 0.042 -0.568 -0.579 2.638 0.578 RESID 79 (S): 0.087 -0.136 -0.382 0.015 -0.374 0.449 RESID 80 (Y): 2.811 0.344 -1.369 -1.397 0.056 0.021 RESID 81 (D): -1.455 -0.112 -0.998 -1.043 0.160 -0.149 RESID 82 (V): -2.562 0.752 -0.652 -0.897 2.202 -0.010 RESID 83 (L): 0.146 0.007 -2.232 -0.500 1.558 0.577 RESID 84 (K): -1.275 0.325 0.169 -1.200 0.742 -0.053 RESID 85 (S): -2.959 -0.147 1.663 -0.401 -2.645 -0.515 RESID 86 (T): 2.127 -0.210 -0.961 0.118 -0.303 0.334 RESID 87 (D): -2.302 0.366 ----- -1.809 -0.938 0.284 RESID 88 (P): ----- -0.188 1.104 -0.108 -0.114 ----- RESID 89 (E): 2.432 -0.000 -0.023 0.384 -0.468 0.161 RESID 90 (E): 1.184 -0.113 -0.274 0.202 -0.291 -0.739 RESID 91 (L): -2.389 -0.167 -1.286 0.254 1.814 -0.275 RESID 92 (T): -0.226 -0.373 1.532 0.827 0.316 0.121 RESID 93 (Q): 0.514 -0.114 -0.030 0.372 -0.335 0.429 RESID 94 (R): -2.115 -0.204 1.173 0.298 -0.056 0.541 RESID 95 (V): 1.707 -0.238 -1.148 0.013 0.234 0.203 RESID 96 (R): 0.395 -0.206 0.731 0.584 0.139 -0.008 RESID 97 (E): -1.120 -0.060 0.099 0.221 0.608 0.259 RESID 98 (F): -1.042 -0.128 -0.296 0.001 0.360 0.241 RESID 99 (L): -0.477 -0.108 -0.219 -0.982 -0.150 -0.100 RESID 100 (K): 2.006 -0.166 -0.625 0.589 -0.319 0.333 RESID 101 (T): -1.379 -0.078 -0.126 -2.081 0.182 -0.214 RESID 102 (A): 1.710 -0.158 -1.388 -0.197 0.617 0.311 RESID 103 (G): -0.725 ----- -1.153 0.034 ----- 0.235 RESID 104 (S): -2.570 -0.169 1.069 1.764 1.370 0.301 RESID 105 (L): -3.320 0.062 0.494 0.577 1.215 0.015 RESID 106 (E): -2.173 0.248 -2.439 1.312 -0.214 0.637 RESID 107 (H): 4.362 -0.213 ----- 0.885 0.619 -0.590 DATA CS_STAT_INFO N RMS: 2.001 ppm Count: 95 Average Difference: 0.438 +/- 1.963 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 100 Average Difference: -0.011 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 95 Average Difference: 0.366 +/- 0.878 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 106 Average Difference: 0.070 +/- 0.834 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 100 Average Difference: -0.247 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 95 Average Difference: -0.152 +/- 0.391 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 171.947 -1.940 RESID 2 (G): CA 43.762 43.762 43.675 0.088 RESID 3 (K): N 121.714 121.714 119.613 2.101 RESID 3 (K): HA 4.759 4.759 5.535 -0.776 RESID 3 (K): C 174.575 174.575 175.231 -0.656 RESID 3 (K): CA 55.894 55.894 55.248 0.646 RESID 3 (K): CB 34.690 34.690 36.872 -2.182 RESID 3 (K): H 8.349 8.349 8.297 0.052 RESID 4 (V): N 120.652 120.652 124.468 -3.816 RESID 4 (V): HA 5.313 5.313 4.657 0.656 RESID 4 (V): C 174.119 174.119 173.782 0.337 RESID 4 (V): CA 60.007 60.007 60.724 -0.716 RESID 4 (V): CB 35.415 35.415 35.459 -0.044 RESID 4 (V): H 8.213 8.213 8.571 -0.358 RESID 5 (L): N 129.714 129.714 126.276 3.438 RESID 5 (L): HA 4.475 4.475 4.632 -0.157 RESID 5 (L): C 173.133 173.133 174.289 -1.156 RESID 5 (L): CA 52.661 52.661 52.692 -0.031 RESID 5 (L): CB 41.799 41.799 43.700 -1.901 RESID 5 (L): H 8.400 8.400 8.214 0.186 RESID 6 (L): N 129.544 129.544 129.938 -0.394 RESID 6 (L): HA 4.557 4.557 4.555 0.002 RESID 6 (L): C 173.758 173.758 174.622 -0.864 RESID 6 (L): CA 53.528 53.528 53.261 0.266 RESID 6 (L): CB 43.517 43.517 42.700 0.817 RESID 6 (L): H 8.854 8.854 8.883 -0.029 RESID 7 (V): N 126.599 126.599 128.418 -1.819 RESID 7 (V): HA 4.495 4.495 3.925 0.570 RESID 7 (V): C 174.022 174.022 174.626 -0.604 RESID 7 (V): CA 61.676 61.676 62.545 -0.869 RESID 7 (V): CB 32.228 32.228 31.042 1.186 RESID 7 (V): H 8.931 8.931 8.425 0.506 RESID 8 (I): N 126.316 126.316 129.009 -2.693 RESID 8 (I): HA 4.558 4.558 4.394 0.164 RESID 8 (I): C 174.575 174.575 174.519 0.056 RESID 8 (I): CA 59.755 59.755 60.450 -0.695 RESID 8 (I): CB 41.057 41.057 40.767 0.290 RESID 8 (I): H 8.846 8.846 8.723 0.123 RESID 9 (S): N 117.819 117.819 121.078 -3.259 RESID 9 (S): HA 4.823 4.823 4.839 -0.016 RESID 9 (S): C 175.176 175.176 174.089 1.087 RESID 9 (S): CA 56.959 56.959 57.181 -0.222 RESID 9 (S): CB 65.618 65.618 66.554 -0.936 RESID 9 (S): H 8.537 8.537 8.535 0.002 RESID 10 (T): N 114.455 114.455 115.753 -1.298 RESID 10 (T): HA 4.326 4.326 4.112 0.214 RESID 10 (T): C 173.710 173.710 174.242 -0.532 RESID 10 (T): CA 62.303 62.303 64.372 -2.069 RESID 10 (T): CB 68.721 68.721 69.033 -0.312 RESID 10 (T): H 7.930 7.930 8.421 -0.491 RESID 11 (D): N 120.935 120.935 121.756 -0.821 RESID 11 (D): HA 4.965 4.965 4.794 0.171 RESID 11 (D): CA 52.772 52.772 53.572 -0.800 RESID 11 (D): CB 42.329 42.329 40.855 1.474 RESID 11 (D): H 7.713 7.713 8.113 -0.400 RESID 12 (T): HA 4.003 4.003 4.048 -0.045 RESID 12 (T): C 176.141 176.141 175.806 0.335 RESID 12 (T): CA 64.742 64.742 65.982 -1.240 RESID 12 (T): CB 68.620 68.620 68.943 -0.323 RESID 13 (N): N 121.260 121.260 120.004 1.256 RESID 13 (N): HA 4.547 4.547 4.553 -0.006 RESID 13 (N): C 177.821 177.821 177.091 0.730 RESID 13 (N): CA 56.017 56.017 56.009 0.008 RESID 13 (N): CB 38.150 38.150 37.697 0.453 RESID 13 (N): H 8.618 8.618 8.580 0.038 RESID 14 (I): N 120.595 120.595 120.605 -0.010 RESID 14 (I): HA 3.924 3.924 3.858 0.066 RESID 14 (I): C 177.533 177.533 177.936 -0.403 RESID 14 (I): CA 63.172 63.172 62.671 0.501 RESID 14 (I): CB 37.182 37.182 37.158 0.024 RESID 14 (I): H 7.728 7.728 7.511 0.217 RESID 15 (I): N 118.896 118.896 120.467 -1.571 RESID 15 (I): HA 3.612 3.612 3.686 -0.074 RESID 15 (I): C 177.052 177.052 178.486 -1.434 RESID 15 (I): CA 63.429 63.429 65.856 -2.427 RESID 15 (I): CB 36.900 36.900 37.632 -0.732 RESID 15 (I): H 7.452 7.452 7.603 -0.151 RESID 16 (S): N 114.833 114.833 114.875 -0.042 RESID 16 (S): HA 4.057 4.057 4.039 0.018 RESID 16 (S): C 176.427 176.427 176.772 -0.345 RESID 16 (S): CA 61.598 61.598 61.378 0.220 RESID 16 (S): CB 62.681 62.681 62.404 0.277 RESID 16 (S): H 7.981 7.981 8.046 -0.065 RESID 17 (S): N 116.552 116.552 118.639 -2.087 RESID 17 (S): HA 4.250 4.250 4.114 0.136 RESID 17 (S): C 176.908 176.908 176.663 0.245 RESID 17 (S): CA 61.301 61.301 62.317 -1.016 RESID 17 (S): CB 62.948 62.948 63.087 -0.139 RESID 17 (S): H 7.732 7.732 7.744 -0.012 RESID 18 (V): N 121.898 121.898 122.173 -0.275 RESID 18 (V): HA 3.671 3.671 3.719 -0.048 RESID 18 (V): C 178.014 178.014 177.724 0.290 RESID 18 (V): CA 66.150 66.150 66.047 0.103 RESID 18 (V): CB 31.615 31.615 31.450 0.166 RESID 18 (V): H 8.115 8.115 7.697 0.418 RESID 19 (Q): N 120.652 120.652 119.739 0.913 RESID 19 (Q): HA 3.250 3.250 2.646 0.604 RESID 19 (Q): C 177.581 177.581 177.947 -0.366 RESID 19 (Q): CA 59.410 59.410 58.814 0.596 RESID 19 (Q): CB 28.150 28.150 27.979 0.171 RESID 19 (Q): H 8.293 8.293 8.001 0.292 RESID 20 (E): N 118.756 118.756 117.766 0.990 RESID 20 (E): HA 3.927 3.927 3.762 0.165 RESID 20 (E): C 178.783 178.783 179.066 -0.283 RESID 20 (E): CA 58.953 58.953 58.539 0.414 RESID 20 (E): CB 29.061 29.061 28.830 0.231 RESID 20 (E): H 7.929 7.929 7.777 0.152 RESID 21 (R): N 118.499 118.499 119.433 -0.934 RESID 21 (R): HA 4.080 4.080 3.991 0.089 RESID 21 (R): C 178.615 178.615 178.673 -0.058 RESID 21 (R): CA 58.730 58.730 59.514 -0.784 RESID 21 (R): CB 29.846 29.846 30.210 -0.364 RESID 21 (R): H 7.664 7.664 7.694 -0.030 RESID 22 (A): N 122.068 122.068 121.082 0.986 RESID 22 (A): HA 4.389 4.389 4.391 -0.002 RESID 22 (A): C 178.903 178.903 179.809 -0.906 RESID 22 (A): CA 55.271 55.271 54.979 0.292 RESID 22 (A): CB 17.817 17.817 18.470 -0.653 RESID 22 (A): H 8.276 8.276 8.071 0.205 RESID 23 (K): N 116.347 116.347 117.189 -0.842 RESID 23 (K): HA 4.172 4.172 4.098 0.074 RESID 23 (K): C 177.773 177.773 178.308 -0.535 RESID 23 (K): CA 58.686 58.686 59.070 -0.384 RESID 23 (K): CB 32.287 32.287 32.501 -0.214 RESID 23 (K): H 8.156 8.156 7.927 0.229 RESID 24 (H): N 116.403 116.403 114.546 1.857 RESID 24 (H): HA 4.420 4.420 4.550 -0.130 RESID 24 (H): CA 57.931 57.931 57.304 0.627 RESID 24 (H): CB 30.724 30.724 30.278 0.446 RESID 24 (H): H 7.588 7.588 7.541 0.047 RESID 25 (N): HA 4.568 4.568 4.578 -0.010 RESID 25 (N): C 173.902 173.902 174.903 -1.001 RESID 25 (N): CA 54.153 54.153 54.575 -0.422 RESID 25 (N): CB 41.028 41.028 39.855 1.173 RESID 26 (Y): N 118.565 118.565 118.854 -0.289 RESID 26 (Y): HA 4.996 4.996 4.849 0.147 RESID 26 (Y): CA 55.793 55.793 55.178 0.615 RESID 26 (Y): CB 39.387 39.387 39.147 0.240 RESID 26 (Y): H 8.039 8.039 7.904 0.135 RESID 27 (P): HA 4.442 4.442 4.503 -0.061 RESID 27 (P): C 177.193 177.193 177.205 -0.012 RESID 27 (P): CA 62.903 62.903 63.646 -0.743 RESID 27 (P): CB 32.278 32.278 32.355 -0.077 RESID 28 (G): N 110.089 110.089 107.954 2.135 RESID 28 (G): CA 46.992 46.992 45.066 1.926 RESID 28 (G): H 8.567 8.567 8.581 -0.014 RESID 29 (R): HA 4.227 4.227 4.079 0.148 RESID 29 (R): CA 56.887 56.887 57.888 -1.001 RESID 29 (R): CB 28.870 28.870 30.262 -1.392 RESID 30 (Y): HA 4.716 4.716 4.468 0.248 RESID 30 (Y): C 173.493 173.493 174.923 -1.430 RESID 30 (Y): CA 63.528 63.528 59.115 4.413 RESID 30 (Y): CB 39.452 39.452 38.205 1.248 RESID 31 (I): N 118.868 118.868 117.241 1.627 RESID 31 (I): HA 5.093 5.093 4.568 0.525 RESID 31 (I): C 175.128 175.128 175.462 -0.334 RESID 31 (I): CA 59.646 59.646 60.083 -0.437 RESID 31 (I): CB 40.302 40.302 38.527 1.775 RESID 31 (I): H 7.719 7.719 7.501 0.218 RESID 32 (R): N 125.353 125.353 129.324 -3.971 RESID 32 (R): HA 4.916 4.916 4.754 0.162 RESID 32 (R): C 174.431 174.431 174.816 -0.385 RESID 32 (R): CA 53.599 53.599 53.656 -0.057 RESID 32 (R): CB 34.801 34.801 34.297 0.504 RESID 32 (R): H 9.246 9.246 8.955 0.291 RESID 33 (T): N 116.017 116.017 116.632 -0.615 RESID 33 (T): HA 5.167 5.167 5.197 -0.030 RESID 33 (T): C 173.325 173.325 173.927 -0.602 RESID 33 (T): CA 61.031 61.031 60.061 0.970 RESID 33 (T): CB 70.351 70.351 69.706 0.645 RESID 33 (T): H 8.568 8.568 8.490 0.078 RESID 34 (A): N 126.429 126.429 130.428 -3.999 RESID 34 (A): HA 4.844 4.844 4.767 0.077 RESID 34 (A): C 175.898 175.898 176.743 -0.845 RESID 34 (A): CA 50.522 50.522 50.837 -0.315 RESID 34 (A): CB 19.981 19.981 19.218 0.763 RESID 34 (A): H 8.729 8.729 8.299 0.430 RESID 35 (T): N 116.630 116.630 117.153 -0.523 RESID 35 (T): HA 4.578 4.578 4.439 0.139 RESID 35 (T): C 173.373 173.373 173.559 -0.186 RESID 35 (T): CA 61.683 61.683 62.429 -0.746 RESID 35 (T): CB 70.732 70.732 69.296 1.436 RESID 35 (T): H 10.129 10.129 8.375 1.754 RESID 36 (S): N 113.402 113.402 112.542 0.860 RESID 36 (S): HA 4.836 4.836 4.909 -0.073 RESID 36 (S): C 174.458 174.458 174.591 -0.133 RESID 36 (S): CA 56.524 56.524 57.090 -0.566 RESID 36 (S): CB 66.884 66.884 66.763 0.121 RESID 36 (S): H 7.632 7.632 7.344 0.288 RESID 37 (S): N 116.371 116.371 117.359 -0.988 RESID 37 (S): HA 4.069 4.069 4.291 -0.222 RESID 37 (S): C 176.403 176.403 176.492 -0.089 RESID 37 (S): CA 61.535 61.535 61.248 0.287 RESID 37 (S): CB 62.527 62.527 62.843 -0.316 RESID 37 (S): H 8.898 8.898 8.740 0.158 RESID 38 (Q): N 121.235 121.235 121.104 0.131 RESID 38 (Q): HA 3.878 3.878 4.089 -0.211 RESID 38 (Q): C 177.533 177.533 177.975 -0.442 RESID 38 (Q): CA 58.904 58.904 59.024 -0.120 RESID 38 (Q): CB 27.762 27.762 28.169 -0.408 RESID 38 (Q): H 8.360 8.360 8.205 0.155 RESID 39 (D): N 118.782 118.782 120.602 -1.820 RESID 39 (D): HA 4.388 4.388 4.410 -0.022 RESID 39 (D): C 178.158 178.158 178.537 -0.379 RESID 39 (D): CA 57.465 57.465 57.111 0.354 RESID 39 (D): CB 41.077 41.077 40.870 0.207 RESID 39 (D): H 7.819 7.819 7.778 0.041 RESID 40 (I): N 117.989 117.989 120.569 -2.580 RESID 40 (I): HA 3.554 3.554 3.637 -0.083 RESID 40 (I): C 176.908 176.908 177.996 -1.088 RESID 40 (I): CA 64.315 64.315 65.115 -0.800 RESID 40 (I): CB 36.541 36.541 37.829 -1.288 RESID 40 (I): H 7.463 7.463 7.775 -0.312 RESID 41 (R): N 119.009 119.009 118.726 0.283 RESID 41 (R): HA 3.852 3.852 3.882 -0.030 RESID 41 (R): C 178.951 178.951 178.256 0.695 RESID 41 (R): CA 60.212 60.212 59.218 0.994 RESID 41 (R): CB 29.311 29.311 29.043 0.269 RESID 41 (R): H 7.906 7.906 7.793 0.113 RESID 42 (D): N 120.482 120.482 118.970 1.512 RESID 42 (D): HA 4.394 4.394 4.460 -0.066 RESID 42 (D): C 179.216 179.216 178.671 0.545 RESID 42 (D): CA 57.542 57.542 57.133 0.409 RESID 42 (D): CB 40.597 40.597 40.599 -0.002 RESID 42 (D): H 8.344 8.344 7.579 0.765 RESID 43 (I): N 122.521 122.521 120.388 2.133 RESID 43 (I): HA 3.524 3.524 3.643 -0.119 RESID 43 (I): C 176.282 176.282 178.080 -1.798 RESID 43 (I): CA 65.488 65.488 65.257 0.231 RESID 43 (I): CB 38.049 38.049 38.186 -0.137 RESID 43 (I): H 8.519 8.519 7.623 0.896 RESID 44 (I): N 120.597 120.597 118.808 1.789 RESID 44 (I): HA 3.554 3.554 3.596 -0.042 RESID 44 (I): C 177.941 177.941 177.983 -0.042 RESID 44 (I): CA 64.518 64.518 64.678 -0.160 RESID 44 (I): CB 36.409 36.409 37.163 -0.754 RESID 44 (I): H 8.185 8.185 7.991 0.194 RESID 45 (K): N 118.708 118.708 119.657 -0.949 RESID 45 (K): HA 3.960 3.960 3.925 0.035 RESID 45 (K): C 178.855 178.855 178.370 0.485 RESID 45 (K): CA 59.597 59.597 60.033 -0.436 RESID 45 (K): CB 32.085 32.085 32.210 -0.125 RESID 45 (K): H 7.923 7.923 8.121 -0.198 RESID 46 (S): N 113.741 113.741 113.651 0.090 RESID 46 (S): HA 4.377 4.377 4.352 0.025 RESID 46 (S): C 175.729 175.729 176.317 -0.588 RESID 46 (S): CA 60.566 60.566 60.706 -0.140 RESID 46 (S): CB 63.479 63.479 63.158 0.321 RESID 46 (S): H 7.921 7.921 7.713 0.208 RESID 47 (M): N 119.745 119.745 121.457 -1.712 RESID 47 (M): HA 4.607 4.607 4.298 0.309 RESID 47 (M): C 177.557 177.557 177.911 -0.354 RESID 47 (M): CA 55.646 55.646 55.617 0.029 RESID 47 (M): CB 32.363 32.363 31.106 1.257 RESID 47 (M): H 7.855 7.855 7.672 0.183 RESID 48 (K): N 120.595 120.595 120.419 0.176 RESID 48 (K): HA 4.077 4.077 3.989 0.088 RESID 48 (K): C 176.860 176.860 179.371 -2.511 RESID 48 (K): CA 58.000 58.000 60.143 -2.143 RESID 48 (K): CB 32.278 32.278 32.069 0.209 RESID 48 (K): H 7.682 7.682 7.831 -0.149 RESID 49 (D): N 118.386 118.386 117.946 0.440 RESID 49 (D): HA 4.593 4.593 4.591 0.002 RESID 49 (D): C 175.417 175.417 178.040 -2.623 RESID 49 (D): CA 55.131 55.131 55.864 -0.733 RESID 49 (D): CB 40.784 40.784 41.397 -0.613 RESID 49 (D): H 8.314 8.314 7.855 0.459 RESID 50 (N): N 115.136 115.136 117.344 -2.208 RESID 50 (N): HA 4.724 4.724 4.397 0.327 RESID 50 (N): CA 53.047 53.047 55.264 -2.217 RESID 50 (N): CB 39.933 39.933 38.693 1.240 RESID 50 (N): H 7.794 7.794 8.121 -0.327 RESID 51 (G): C 174.359 174.359 172.986 1.373 RESID 51 (G): CA 45.950 45.950 45.995 -0.045 RESID 52 (K): N 122.683 122.683 116.505 6.178 RESID 52 (K): HA 4.561 4.561 4.977 -0.416 RESID 52 (K): CA 54.153 54.153 52.880 1.273 RESID 52 (K): CB 32.278 32.278 33.770 -1.492 RESID 52 (K): H 8.035 8.035 7.696 0.339 RESID 53 (P): HA 5.083 5.083 5.397 -0.314 RESID 53 (P): C 175.345 175.345 175.902 -0.557 RESID 53 (P): CA 62.405 62.405 62.785 -0.380 RESID 53 (P): CB 33.069 33.069 32.300 0.770 RESID 54 (L): N 118.103 118.103 121.949 -3.846 RESID 54 (L): HA 4.970 4.970 4.854 0.116 RESID 54 (L): C 174.383 174.383 175.125 -0.742 RESID 54 (L): CA 54.011 54.011 53.781 0.230 RESID 54 (L): CB 47.981 47.981 47.156 0.825 RESID 54 (L): H 8.138 8.138 8.746 -0.608 RESID 55 (V): N 124.786 124.786 119.414 5.372 RESID 55 (V): HA 4.407 4.407 4.545 -0.138 RESID 55 (V): C 173.469 173.469 174.058 -0.589 RESID 55 (V): CA 61.163 61.163 61.286 -0.124 RESID 55 (V): CB 32.868 32.868 35.130 -2.262 RESID 55 (V): H 8.877 8.877 8.370 0.507 RESID 56 (V): N 126.202 126.202 125.496 0.706 RESID 56 (V): HA 4.705 4.705 4.688 0.017 RESID 56 (V): C 174.143 174.143 174.901 -0.758 RESID 56 (V): CA 59.298 59.298 60.636 -1.338 RESID 56 (V): CB 33.676 33.676 33.704 -0.028 RESID 56 (V): H 8.912 8.912 8.632 0.280 RESID 57 (F): N 125.409 125.409 127.610 -2.201 RESID 57 (F): HA 4.838 4.838 4.680 0.158 RESID 57 (F): C 175.225 175.225 176.459 -1.234 RESID 57 (F): CA 57.230 57.230 57.751 -0.521 RESID 57 (F): CB 39.979 39.979 39.589 0.390 RESID 57 (F): H 8.909 8.909 9.074 -0.165 RESID 58 (V): N 124.333 124.333 126.638 -2.305 RESID 58 (V): HA 4.234 4.234 4.020 0.214 RESID 58 (V): C 174.046 174.046 175.025 -0.979 RESID 58 (V): CA 62.284 62.284 62.476 -0.192 RESID 58 (V): CB 32.350 32.350 30.542 1.808 RESID 58 (V): H 8.847 8.847 8.134 0.713 RESID 59 (N): N 125.862 125.862 125.524 0.338 RESID 59 (N): HA 4.916 4.916 4.801 0.115 RESID 59 (N): C 174.816 174.816 175.443 -0.627 RESID 59 (N): CA 52.167 52.167 52.247 -0.080 RESID 59 (N): CB 38.342 38.342 39.735 -1.393 RESID 59 (N): H 8.551 8.551 7.960 0.591 RESID 60 (G): N 111.646 111.646 112.989 -1.343 RESID 60 (G): C 174.070 174.070 172.985 1.085 RESID 60 (G): CA 45.539 45.539 45.493 0.046 RESID 60 (G): H 8.624 8.624 8.830 -0.206 RESID 61 (A): N 121.558 121.558 120.343 1.215 RESID 61 (A): HA 4.281 4.281 4.698 -0.417 RESID 61 (A): C 176.772 176.772 175.150 1.622 RESID 61 (A): CA 52.307 52.307 51.310 0.997 RESID 61 (A): CB 18.467 18.467 21.856 -3.389 RESID 61 (A): H 7.241 7.241 7.532 -0.291 RESID 62 (S): N 117.883 117.883 112.337 5.546 RESID 62 (S): HA 4.559 4.559 4.755 -0.196 RESID 62 (S): CA 56.879 56.879 57.232 -0.353 RESID 62 (S): CB 65.213 65.213 64.815 0.398 RESID 62 (S): H 8.926 8.926 8.364 0.562 RESID 63 (Q): HA 3.939 3.939 4.000 -0.061 RESID 63 (Q): CA 58.673 58.673 59.283 -0.611 RESID 63 (Q): CB 28.029 28.029 28.288 -0.259 RESID 64 (N): HA 4.485 4.485 4.375 0.110 RESID 64 (N): C 177.028 177.028 177.061 -0.033 RESID 64 (N): CA 56.169 56.169 56.419 -0.250 RESID 64 (N): CB 38.226 38.226 38.176 0.050 RESID 65 (D): N 121.501 121.501 120.770 0.731 RESID 65 (D): HA 4.360 4.360 4.461 -0.101 RESID 65 (D): C 177.773 177.773 178.960 -1.187 RESID 65 (D): CA 57.536 57.536 57.298 0.237 RESID 65 (D): CB 40.276 40.276 40.706 -0.430 RESID 65 (D): H 7.817 7.817 7.875 -0.058 RESID 66 (V): N 120.142 120.142 120.825 -0.683 RESID 66 (V): HA 3.356 3.356 3.560 -0.204 RESID 66 (V): C 177.749 177.749 177.903 -0.154 RESID 66 (V): CA 66.871 66.871 66.823 0.048 RESID 66 (V): CB 31.330 31.330 31.567 -0.237 RESID 66 (V): H 7.815 7.815 7.940 -0.125 RESID 67 (N): N 119.575 119.575 117.547 2.028 RESID 67 (N): HA 4.419 4.419 4.490 -0.071 RESID 67 (N): C 177.413 177.413 177.893 -0.480 RESID 67 (N): CA 56.299 56.299 56.087 0.212 RESID 67 (N): CB 37.746 37.746 37.963 -0.217 RESID 67 (N): H 8.359 8.359 8.077 0.282 RESID 68 (E): N 121.218 121.218 120.094 1.124 RESID 68 (E): HA 4.134 4.134 4.124 0.010 RESID 68 (E): C 178.519 178.519 178.489 0.030 RESID 68 (E): CA 59.631 59.631 58.310 1.321 RESID 68 (E): CB 28.972 28.972 28.919 0.053 RESID 68 (E): H 8.348 8.348 8.296 0.051 RESID 69 (F): N 119.235 119.235 122.156 -2.921 RESID 69 (F): HA 3.764 3.764 3.976 -0.212 RESID 69 (F): C 175.946 175.946 176.824 -0.878 RESID 69 (F): CA 61.755 61.755 61.971 -0.216 RESID 69 (F): CB 38.206 38.206 38.922 -0.716 RESID 69 (F): H 8.206 8.206 8.474 -0.268 RESID 70 (Q): N 116.573 116.573 117.232 -0.659 RESID 70 (Q): HA 3.292 3.292 3.031 0.261 RESID 70 (Q): C 177.941 177.941 178.397 -0.456 RESID 70 (Q): CA 59.438 59.438 58.973 0.465 RESID 70 (Q): CB 28.909 28.909 28.398 0.512 RESID 70 (Q): H 8.045 8.045 7.985 0.060 RESID 71 (N): N 118.046 118.046 118.406 -0.360 RESID 71 (N): HA 4.414 4.414 4.368 0.046 RESID 71 (N): C 178.206 178.206 177.616 0.590 RESID 71 (N): CA 55.980 55.980 56.130 -0.150 RESID 71 (N): CB 38.176 38.176 37.902 0.274 RESID 71 (N): H 8.305 8.305 8.088 0.217 RESID 72 (E): N 121.444 121.444 120.046 1.398 RESID 72 (E): HA 4.019 4.019 3.933 0.086 RESID 72 (E): C 178.086 178.086 178.718 -0.632 RESID 72 (E): CA 58.742 58.742 58.972 -0.230 RESID 72 (E): CB 28.947 28.947 28.975 -0.028 RESID 72 (E): H 8.488 8.488 7.815 0.673 RESID 73 (A): N 121.841 121.841 121.887 -0.046 RESID 73 (A): HA 3.644 3.644 3.766 -0.122 RESID 73 (A): C 179.576 179.576 179.314 0.262 RESID 73 (A): CA 55.743 55.743 55.335 0.408 RESID 73 (A): CB 17.209 17.209 18.009 -0.800 RESID 73 (A): H 8.524 8.524 7.908 0.616 RESID 74 (K): N 116.743 116.743 117.844 -1.101 RESID 74 (K): HA 4.202 4.202 4.129 0.073 RESID 74 (K): C 180.000 180.000 178.657 1.343 RESID 74 (K): CA 59.147 59.147 58.963 0.184 RESID 74 (K): CB 32.437 32.437 32.382 0.055 RESID 74 (K): H 7.756 7.756 7.966 -0.210 RESID 75 (K): N 120.312 120.312 117.328 2.984 RESID 75 (K): HA 4.004 4.004 4.294 -0.290 RESID 75 (K): C 178.326 178.326 178.302 0.024 RESID 75 (K): CA 59.178 59.178 58.244 0.934 RESID 75 (K): CB 32.306 32.306 32.399 -0.093 RESID 75 (K): H 7.697 7.697 7.603 0.094 RESID 76 (E): N 114.648 114.648 118.036 -3.388 RESID 76 (E): HA 4.469 4.469 4.372 0.097 RESID 76 (E): C 176.331 176.331 177.062 -0.731 RESID 76 (E): CA 55.132 55.132 55.543 -0.411 RESID 76 (E): CB 29.889 29.889 29.720 0.169 RESID 76 (E): H 7.865 7.865 7.932 -0.067 RESID 77 (G): N 108.984 108.984 107.642 1.342 RESID 77 (G): C 174.672 174.672 174.282 0.390 RESID 77 (G): CA 46.469 46.469 45.617 0.853 RESID 77 (G): H 7.799 7.799 7.653 0.146 RESID 78 (V): N 122.181 122.181 120.376 1.805 RESID 78 (V): HA 4.100 4.100 4.043 0.057 RESID 78 (V): C 175.249 175.249 175.389 -0.140 RESID 78 (V): CA 61.784 61.784 62.186 -0.402 RESID 78 (V): CB 33.569 33.569 32.752 0.817 RESID 78 (V): H 8.365 8.365 7.969 0.396 RESID 79 (S): N 123.710 123.710 121.614 2.096 RESID 79 (S): HA 4.514 4.514 4.611 -0.097 RESID 79 (S): C 172.844 172.844 173.478 -0.634 RESID 79 (S): CA 58.149 58.149 58.251 -0.102 RESID 79 (S): CB 63.880 63.880 64.102 -0.222 RESID 79 (S): H 8.648 8.648 8.244 0.404 RESID 80 (Y): N 119.009 119.009 117.631 1.378 RESID 80 (Y): HA 5.876 5.876 5.459 0.417 RESID 80 (Y): C 172.772 172.772 174.198 -1.426 RESID 80 (Y): CA 55.520 55.520 56.295 -0.776 RESID 80 (Y): CB 41.612 41.612 42.142 -0.530 RESID 80 (Y): H 7.969 7.969 7.935 0.034 RESID 81 (D): N 120.595 120.595 124.167 -3.572 RESID 81 (D): HA 4.916 4.916 5.005 -0.089 RESID 81 (D): C 173.998 173.998 174.949 -0.951 RESID 81 (D): CA 52.537 52.537 53.474 -0.938 RESID 81 (D): CB 44.729 44.729 43.994 0.735 RESID 81 (D): H 8.564 8.564 8.701 -0.137 RESID 82 (V): N 121.048 121.048 123.424 -2.376 RESID 82 (V): HA 4.815 4.815 4.185 0.630 RESID 82 (V): C 174.527 174.527 175.628 -1.101 RESID 82 (V): CA 61.454 61.454 62.492 -1.038 RESID 82 (V): CB 34.085 34.085 32.595 1.490 RESID 82 (V): H 8.632 8.632 8.632 0.000 RESID 83 (L): N 131.572 131.572 129.860 1.712 RESID 83 (L): HA 4.621 4.621 4.761 -0.140 RESID 83 (L): C 172.484 172.484 174.750 -2.266 RESID 83 (L): CA 53.568 53.568 54.027 -0.459 RESID 83 (L): CB 44.551 44.551 45.304 -0.753 RESID 83 (L): H 9.160 9.160 8.960 0.200 RESID 84 (K): N 126.882 126.882 127.014 -0.132 RESID 84 (K): HA 5.431 5.431 5.059 0.372 RESID 84 (K): C 175.609 175.609 175.528 0.081 RESID 84 (K): CA 54.252 54.252 55.517 -1.265 RESID 84 (K): CB 34.035 34.035 33.308 0.727 RESID 84 (K): H 8.618 8.618 8.624 -0.006 RESID 85 (S): N 116.290 116.290 120.303 -4.013 RESID 85 (S): HA 4.697 4.697 4.795 -0.098 RESID 85 (S): C 174.046 174.046 172.540 1.506 RESID 85 (S): CA 57.502 57.502 57.681 -0.179 RESID 85 (S): CB 64.030 64.030 66.216 -2.186 RESID 85 (S): H 7.909 7.909 8.473 -0.564 RESID 86 (T): N 115.497 115.497 114.222 1.275 RESID 86 (T): HA 4.349 4.349 4.560 -0.211 RESID 86 (T): C 172.147 172.147 173.114 -0.967 RESID 86 (T): CA 61.225 61.225 61.218 0.007 RESID 86 (T): CB 68.857 68.857 68.554 0.303 RESID 86 (T): H 8.782 8.782 8.489 0.293 RESID 87 (D): N 124.446 124.446 124.977 -0.531 RESID 87 (D): HA 5.172 5.172 4.785 0.387 RESID 87 (D): CA 50.526 50.526 52.276 -1.750 RESID 87 (D): CB 42.355 42.355 43.586 -1.231 RESID 87 (D): H 8.731 8.731 8.029 0.702 RESID 88 (P): HA 4.082 4.082 4.358 -0.276 RESID 88 (P): C 178.759 178.759 177.455 1.304 RESID 88 (P): CA 64.996 64.996 65.036 -0.040 RESID 88 (P): CB 32.253 32.253 32.757 -0.504 RESID 89 (E): N 119.745 119.745 117.119 2.626 RESID 89 (E): HA 4.168 4.168 4.167 0.001 RESID 89 (E): C 178.446 178.446 178.778 -0.332 RESID 89 (E): CA 58.996 58.996 58.566 0.430 RESID 89 (E): CB 28.433 28.433 29.147 -0.714 RESID 89 (E): H 8.098 8.098 8.120 -0.022 RESID 90 (E): N 122.691 122.691 121.615 1.076 RESID 90 (E): HA 4.051 4.051 4.085 -0.034 RESID 90 (E): C 178.711 178.711 178.751 -0.040 RESID 90 (E): CA 59.006 59.006 59.228 -0.222 RESID 90 (E): CB 29.674 29.674 29.863 -0.189 RESID 90 (E): H 7.385 7.385 8.059 -0.674 RESID 91 (L): N 116.573 116.573 118.936 -2.363 RESID 91 (L): HA 3.869 3.869 4.043 -0.174 RESID 91 (L): C 177.845 177.845 179.102 -1.257 RESID 91 (L): CA 58.367 58.367 57.988 0.379 RESID 91 (L): CB 43.623 43.623 41.956 1.667 RESID 91 (L): H 8.193 8.193 7.938 0.255 RESID 92 (T): N 114.081 114.081 114.864 -0.783 RESID 92 (T): HA 3.730 3.730 4.030 -0.300 RESID 92 (T): C 178.158 178.158 176.505 1.653 RESID 92 (T): CA 67.738 67.738 67.239 0.499 RESID 92 (T): CB 68.875 68.875 68.679 0.196 RESID 92 (T): H 8.049 8.049 7.699 0.350 RESID 93 (Q): N 120.734 120.734 120.361 0.373 RESID 93 (Q): HA 4.023 4.023 4.111 -0.088 RESID 93 (Q): C 178.374 178.374 178.501 -0.127 RESID 93 (Q): CA 59.177 59.177 58.835 0.342 RESID 93 (Q): CB 27.867 27.867 28.285 -0.418 RESID 93 (Q): H 8.193 8.193 8.010 0.183 RESID 94 (R): N 118.386 118.386 119.913 -1.527 RESID 94 (R): HA 4.143 4.143 4.399 -0.256 RESID 94 (R): C 179.985 179.985 178.960 1.025 RESID 94 (R): CA 57.787 57.787 57.759 0.028 RESID 94 (R): CB 29.483 29.483 29.694 -0.211 RESID 94 (R): H 8.438 8.438 7.934 0.504 RESID 95 (V): N 121.388 121.388 120.125 1.263 RESID 95 (V): HA 3.359 3.359 3.657 -0.298 RESID 95 (V): C 176.547 176.547 177.548 -1.001 RESID 95 (V): CA 67.427 67.427 67.377 0.050 RESID 95 (V): CB 31.740 31.740 31.591 0.149 RESID 95 (V): H 8.262 8.262 8.356 -0.094 RESID 96 (R): N 118.714 118.714 118.903 -0.189 RESID 96 (R): HA 4.012 4.012 4.413 -0.401 RESID 96 (R): C 179.144 179.144 178.550 0.594 RESID 96 (R): CA 59.666 59.666 58.917 0.749 RESID 96 (R): CB 30.177 30.177 30.075 0.102 RESID 96 (R): H 7.930 7.930 8.135 -0.205 RESID 97 (E): N 118.159 118.159 119.754 -1.595 RESID 97 (E): HA 3.998 3.998 4.098 -0.100 RESID 97 (E): C 178.519 178.519 178.620 -0.101 RESID 97 (E): CA 59.064 59.064 58.539 0.525 RESID 97 (E): CB 29.591 29.591 29.046 0.545 RESID 97 (E): H 8.258 8.258 8.012 0.246 RESID 98 (F): N 121.048 121.048 121.965 -0.917 RESID 98 (F): HA 4.153 4.153 4.109 0.044 RESID 98 (F): C 177.148 177.148 177.121 0.027 RESID 98 (F): CA 61.212 61.212 61.815 -0.603 RESID 98 (F): CB 39.860 39.860 39.358 0.502 RESID 98 (F): H 8.152 8.152 7.829 0.323 RESID 99 (L): N 117.083 117.083 117.094 -0.011 RESID 99 (L): HA 3.754 3.754 3.783 -0.029 RESID 99 (L): C 178.470 178.470 178.385 0.085 RESID 99 (L): CA 56.290 56.290 57.276 -0.986 RESID 99 (L): CB 41.003 41.003 41.482 -0.479 RESID 99 (L): H 7.980 7.980 8.052 -0.072 RESID 100 (K): N 120.538 120.538 116.292 4.246 RESID 100 (K): HA 4.127 4.127 4.205 -0.078 RESID 100 (K): C 178.519 178.519 177.824 0.695 RESID 100 (K): CA 59.128 59.128 58.498 0.630 RESID 100 (K): CB 32.034 32.034 32.150 -0.116 RESID 100 (K): H 7.884 7.884 7.423 0.461 RESID 101 (T): N 111.476 111.476 114.201 -2.725 RESID 101 (T): HA 4.186 4.186 4.355 -0.169 RESID 101 (T): C 175.297 175.297 175.335 -0.038 RESID 101 (T): CA 63.285 63.285 64.221 -0.936 RESID 101 (T): CB 69.257 69.257 70.101 -0.844 RESID 101 (T): H 7.854 7.854 7.661 0.193 RESID 102 (A): N 124.390 124.390 123.421 0.969 RESID 102 (A): HA 4.045 4.045 4.304 -0.259 RESID 102 (A): C 178.014 178.014 177.505 0.509 RESID 102 (A): CA 53.472 53.472 52.419 1.053 RESID 102 (A): CB 18.606 18.606 18.662 -0.056 RESID 102 (A): H 7.873 7.873 7.646 0.227 RESID 103 (G): N 105.868 105.868 106.553 -0.685 RESID 103 (G): C 174.143 174.143 175.203 -1.060 RESID 103 (G): CA 45.564 45.564 44.030 1.534 RESID 103 (G): H 7.980 7.980 7.823 0.157 RESID 104 (S): N 115.271 115.271 116.194 -0.923 RESID 104 (S): HA 4.430 4.430 4.421 0.009 RESID 104 (S): C 174.575 174.575 173.893 0.682 RESID 104 (S): CA 58.755 58.755 58.325 0.430 RESID 104 (S): CB 63.523 63.523 61.364 2.159 RESID 104 (S): H 7.941 7.941 8.421 -0.480 RESID 105 (L): N 123.200 123.200 123.338 -0.138 RESID 105 (L): HA 4.340 4.340 4.337 0.003 RESID 105 (L): C 177.172 177.172 176.528 0.644 RESID 105 (L): CA 54.975 54.975 53.870 1.105 RESID 105 (L): CB 42.065 42.065 42.850 -0.785 RESID 105 (L): H 8.194 8.194 7.474 0.720 RESID 106 (E): N 120.595 120.595 121.543 -0.948 RESID 106 (E): HA 4.187 4.187 4.048 0.139 RESID 106 (E): C 173.974 173.974 176.118 -2.144 RESID 106 (E): CA 56.702 56.702 55.962 0.740 RESID 106 (E): CB 30.185 30.185 29.607 0.578 RESID 106 (E): H 8.248 8.248 8.612 -0.364 RESID 107 (H): N 125.693 125.693 127.647 -1.954 RESID 107 (H): HA 4.396 4.396 4.474 -0.078 RESID 107 (H): CA 57.441 57.441 55.521 1.920 RESID 107 (H): CB 30.442 30.442 27.904 2.538 RESID 107 (H): H 7.963 7.963 8.695 -0.732 N HA C CA CB H RESID 3 (K): 2.101 -0.776 -0.656 0.646 -2.182 0.052 RESID 4 (V): -3.816 0.656 0.337 -0.716 -0.044 -0.358 RESID 5 (L): 3.438 -0.157 -1.156 -0.031 -1.901 0.186 RESID 6 (L): -0.394 0.002 -0.864 0.266 0.817 -0.029 RESID 7 (V): -1.819 0.570 -0.604 -0.869 1.186 0.506 RESID 8 (I): -2.693 0.164 0.056 -0.695 0.290 0.123 RESID 9 (S): -3.259 -0.016 1.087 -0.222 -0.936 0.002 RESID 10 (T): -1.298 0.214 -0.532 -2.069 -0.312 -0.491 RESID 11 (D): -0.821 0.171 ----- -0.800 1.474 -0.400 RESID 12 (T): ----- -0.045 0.335 -1.240 -0.323 ----- RESID 13 (N): 1.256 -0.006 0.730 0.008 0.453 0.038 RESID 14 (I): -0.010 0.066 -0.403 0.501 0.024 0.217 RESID 15 (I): -1.571 -0.074 -1.434 -2.427 -0.732 -0.151 RESID 16 (S): -0.042 0.018 -0.345 0.220 0.277 -0.065 RESID 17 (S): -2.087 0.136 0.245 -1.016 -0.139 -0.012 RESID 18 (V): -0.275 -0.048 0.290 0.103 0.166 0.418 RESID 19 (Q): 0.913 0.604 -0.366 0.596 0.171 0.292 RESID 20 (E): 0.990 0.165 -0.283 0.414 0.231 0.152 RESID 21 (R): -0.934 0.089 -0.058 -0.784 -0.364 -0.030 RESID 22 (A): 0.986 -0.002 -0.906 0.292 -0.653 0.205 RESID 23 (K): -0.842 0.074 -0.535 -0.384 -0.214 0.229 RESID 24 (H): 1.857 -0.130 ----- 0.627 0.446 0.047 RESID 25 (N): ----- -0.010 -1.001 -0.422 1.173 ----- RESID 26 (Y): -0.289 0.147 ----- 0.615 0.240 0.135 RESID 27 (P): ----- -0.061 -0.012 -0.743 -0.077 ----- RESID 28 (G): 2.135 ----- ----- 1.926 ----- -0.014 RESID 29 (R): ----- 0.148 ----- -1.001 -1.392 ----- RESID 30 (Y): ----- 0.248 -1.430 4.413 1.248 ----- RESID 31 (I): 1.627 0.525 -0.334 -0.437 1.775 0.218 RESID 32 (R): -3.971 0.162 -0.385 -0.057 0.504 0.291 RESID 33 (T): -0.615 -0.030 -0.602 0.970 0.645 0.078 RESID 34 (A): -3.999 0.077 -0.845 -0.315 0.763 0.430 RESID 35 (T): -0.523 0.139 -0.186 -0.746 1.436 1.754 RESID 36 (S): 0.860 -0.073 -0.133 -0.566 0.121 0.288 RESID 37 (S): -0.988 -0.222 -0.089 0.287 -0.316 0.158 RESID 38 (Q): 0.131 -0.211 -0.442 -0.120 -0.408 0.155 RESID 39 (D): -1.820 -0.022 -0.379 0.354 0.207 0.041 RESID 40 (I): -2.580 -0.083 -1.088 -0.800 -1.288 -0.312 RESID 41 (R): 0.283 -0.030 0.695 0.994 0.269 0.113 RESID 42 (D): 1.512 -0.066 0.545 0.409 -0.002 0.765 RESID 43 (I): 2.133 -0.119 -1.798 0.231 -0.137 0.896 RESID 44 (I): 1.789 -0.042 -0.042 -0.160 -0.754 0.194 RESID 45 (K): -0.949 0.035 0.485 -0.436 -0.125 -0.198 RESID 46 (S): 0.090 0.025 -0.588 -0.140 0.321 0.208 RESID 47 (M): -1.712 0.309 -0.354 0.029 1.257 0.183 RESID 48 (K): 0.176 0.088 -2.511 -2.143 0.209 -0.149 RESID 49 (D): 0.440 0.002 -2.623 -0.733 -0.613 0.459 RESID 50 (N): -2.208 0.327 ----- -2.217 1.240 -0.327 RESID 51 (G): ----- ----- 1.373 -0.045 ----- ----- RESID 52 (K): 6.178 -0.416 ----- 1.273 -1.492 0.339 RESID 53 (P): ----- -0.314 -0.557 -0.380 0.770 ----- RESID 54 (L): -3.846 0.116 -0.742 0.230 0.825 -0.608 RESID 55 (V): 5.372 -0.138 -0.589 -0.124 -2.262 0.507 RESID 56 (V): 0.706 0.017 -0.758 -1.338 -0.028 0.280 RESID 57 (F): -2.201 0.158 -1.234 -0.521 0.390 -0.165 RESID 58 (V): -2.305 0.214 -0.979 -0.192 1.808 0.713 RESID 59 (N): 0.338 0.115 -0.627 -0.080 -1.393 0.591 RESID 60 (G): -1.343 ----- 1.085 0.046 ----- -0.206 RESID 61 (A): 1.215 -0.417 1.622 0.997 -3.389 -0.291 RESID 62 (S): 5.546 -0.196 ----- -0.353 0.398 0.562 RESID 63 (Q): ----- -0.061 ----- -0.611 -0.259 ----- RESID 64 (N): ----- 0.110 -0.033 -0.250 0.050 ----- RESID 65 (D): 0.731 -0.101 -1.187 0.237 -0.430 -0.058 RESID 66 (V): -0.683 -0.204 -0.154 0.048 -0.237 -0.125 RESID 67 (N): 2.028 -0.071 -0.480 0.212 -0.217 0.282 RESID 68 (E): 1.124 0.010 0.030 1.321 0.053 0.051 RESID 69 (F): -2.921 -0.212 -0.878 -0.216 -0.716 -0.268 RESID 70 (Q): -0.659 0.261 -0.456 0.465 0.512 0.060 RESID 71 (N): -0.360 0.046 0.590 -0.150 0.274 0.217 RESID 72 (E): 1.398 0.086 -0.632 -0.230 -0.028 0.673 RESID 73 (A): -0.046 -0.122 0.262 0.408 -0.800 0.616 RESID 74 (K): -1.101 0.073 1.343 0.184 0.055 -0.210 RESID 75 (K): 2.984 -0.290 0.024 0.934 -0.093 0.094 RESID 76 (E): -3.388 0.097 -0.731 -0.411 0.169 -0.067 RESID 77 (G): 1.342 ----- 0.390 0.853 ----- 0.146 RESID 78 (V): 1.805 0.057 -0.140 -0.402 0.817 0.396 RESID 79 (S): 2.096 -0.097 -0.634 -0.102 -0.222 0.404 RESID 80 (Y): 1.378 0.417 -1.426 -0.776 -0.530 0.034 RESID 81 (D): -3.572 -0.089 -0.951 -0.938 0.735 -0.137 RESID 82 (V): -2.376 0.630 -1.101 -1.038 1.490 0.000 RESID 83 (L): 1.712 -0.140 -2.266 -0.459 -0.753 0.200 RESID 84 (K): -0.132 0.372 0.081 -1.265 0.727 -0.006 RESID 85 (S): -4.013 -0.098 1.506 -0.179 -2.186 -0.564 RESID 86 (T): 1.275 -0.211 -0.967 0.007 0.303 0.293 RESID 87 (D): -0.531 0.387 ----- -1.750 -1.231 0.702 RESID 88 (P): ----- -0.276 1.304 -0.040 -0.504 ----- RESID 89 (E): 2.626 0.001 -0.332 0.430 -0.714 -0.022 RESID 90 (E): 1.076 -0.034 -0.040 -0.222 -0.189 -0.674 RESID 91 (L): -2.363 -0.174 -1.257 0.379 1.667 0.255 RESID 92 (T): -0.783 -0.300 1.653 0.499 0.196 0.350 RESID 93 (Q): 0.373 -0.088 -0.127 0.342 -0.418 0.183 RESID 94 (R): -1.527 -0.256 1.025 0.028 -0.211 0.504 RESID 95 (V): 1.263 -0.298 -1.001 0.050 0.149 -0.094 RESID 96 (R): -0.189 -0.401 0.594 0.749 0.102 -0.205 RESID 97 (E): -1.595 -0.100 -0.101 0.525 0.545 0.246 RESID 98 (F): -0.917 0.044 0.027 -0.603 0.502 0.323 RESID 99 (L): -0.011 -0.029 0.085 -0.986 -0.479 -0.072 RESID 100 (K): 4.246 -0.078 0.695 0.630 -0.116 0.461 RESID 101 (T): -2.725 -0.169 -0.038 -0.936 -0.844 0.193 RESID 102 (A): 0.969 -0.259 0.509 1.053 -0.056 0.227 RESID 103 (G): -0.685 ----- -1.060 1.534 ----- 0.157 RESID 104 (S): -0.923 0.009 0.682 0.430 2.159 -0.480 RESID 105 (L): -0.138 0.003 0.644 1.105 -0.785 0.720 RESID 106 (E): -0.948 0.139 -2.144 0.740 0.578 -0.364 RESID 107 (H): -1.954 -0.078 ----- 1.920 2.538 -0.732 DATA CS_STAT_INFO N RMS: 2.082 ppm Count: 95 Average Difference: 0.139 +/- 2.088 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 100 Average Difference: -0.006 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 95 Average Difference: 0.297 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 106 Average Difference: 0.050 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 0.946 ppm Count: 100 Average Difference: -0.013 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 95 Average Difference: -0.123 +/- 0.370 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.287 -2.280 RESID 2 (G): CA 43.762 43.762 44.477 -0.715 RESID 3 (K): N 121.714 121.714 120.370 1.344 RESID 3 (K): HA 4.759 4.759 5.150 -0.391 RESID 3 (K): C 174.575 174.575 175.419 -0.844 RESID 3 (K): CA 55.894 55.894 55.197 0.697 RESID 3 (K): CB 34.690 34.690 35.785 -1.095 RESID 3 (K): H 8.349 8.349 8.051 0.298 RESID 4 (V): N 120.652 120.652 124.591 -3.939 RESID 4 (V): HA 5.313 5.313 4.623 0.690 RESID 4 (V): C 174.119 174.119 174.168 -0.049 RESID 4 (V): CA 60.007 60.007 61.040 -1.033 RESID 4 (V): CB 35.415 35.415 34.630 0.785 RESID 4 (V): H 8.213 8.213 8.569 -0.356 RESID 5 (L): N 129.714 129.714 126.828 2.886 RESID 5 (L): HA 4.475 4.475 4.563 -0.088 RESID 5 (L): C 173.133 173.133 174.754 -1.621 RESID 5 (L): CA 52.661 52.661 52.972 -0.311 RESID 5 (L): CB 41.799 41.799 42.843 -1.044 RESID 5 (L): H 8.400 8.400 8.289 0.111 RESID 6 (L): N 129.544 129.544 130.547 -1.003 RESID 6 (L): HA 4.557 4.557 4.492 0.065 RESID 6 (L): C 173.758 173.758 174.712 -0.954 RESID 6 (L): CA 53.528 53.528 53.488 0.040 RESID 6 (L): CB 43.517 43.517 41.955 1.562 RESID 6 (L): H 8.854 8.854 8.812 0.042 RESID 7 (V): N 126.599 126.599 128.145 -1.546 RESID 7 (V): HA 4.495 4.495 3.951 0.544 RESID 7 (V): C 174.022 174.022 174.722 -0.700 RESID 7 (V): CA 61.676 61.676 62.604 -0.928 RESID 7 (V): CB 32.228 32.228 31.296 0.932 RESID 7 (V): H 8.931 8.931 8.118 0.813 RESID 8 (I): N 126.316 126.316 126.633 -0.317 RESID 8 (I): HA 4.558 4.558 4.479 0.079 RESID 8 (I): C 174.575 174.575 174.211 0.364 RESID 8 (I): CA 59.755 59.755 60.024 -0.269 RESID 8 (I): CB 41.057 41.057 41.673 -0.616 RESID 8 (I): H 8.846 8.846 8.602 0.244 RESID 9 (S): N 117.819 117.819 118.501 -0.682 RESID 9 (S): HA 4.823 4.823 4.696 0.127 RESID 9 (S): C 175.176 175.176 174.081 1.095 RESID 9 (S): CA 56.959 56.959 56.910 0.049 RESID 9 (S): CB 65.618 65.618 65.570 0.048 RESID 9 (S): H 8.537 8.537 8.582 -0.045 RESID 10 (T): N 114.455 114.455 115.847 -1.392 RESID 10 (T): HA 4.326 4.326 4.295 0.031 RESID 10 (T): C 173.710 173.710 173.824 -0.114 RESID 10 (T): CA 62.303 62.303 63.697 -1.394 RESID 10 (T): CB 68.721 68.721 68.722 -0.001 RESID 10 (T): H 7.930 7.930 8.495 -0.565 RESID 11 (D): N 120.935 120.935 120.971 -0.036 RESID 11 (D): HA 4.965 4.965 4.899 0.066 RESID 11 (D): CA 52.772 52.772 53.648 -0.876 RESID 11 (D): CB 42.329 42.329 42.495 -0.166 RESID 11 (D): H 7.713 7.713 7.415 0.298 RESID 12 (T): HA 4.003 4.003 3.912 0.091 RESID 12 (T): C 176.141 176.141 175.583 0.558 RESID 12 (T): CA 64.742 64.742 66.240 -1.498 RESID 12 (T): CB 68.620 68.620 68.853 -0.233 RESID 13 (N): N 121.260 121.260 119.874 1.386 RESID 13 (N): HA 4.547 4.547 4.564 -0.017 RESID 13 (N): C 177.821 177.821 177.055 0.766 RESID 13 (N): CA 56.017 56.017 55.937 0.080 RESID 13 (N): CB 38.150 38.150 38.313 -0.163 RESID 13 (N): H 8.618 8.618 8.479 0.139 RESID 14 (I): N 120.595 120.595 120.117 0.478 RESID 14 (I): HA 3.924 3.924 3.847 0.077 RESID 14 (I): C 177.533 177.533 177.978 -0.445 RESID 14 (I): CA 63.172 63.172 63.117 0.055 RESID 14 (I): CB 37.182 37.182 37.079 0.103 RESID 14 (I): H 7.728 7.728 7.702 0.026 RESID 15 (I): N 118.896 118.896 119.995 -1.099 RESID 15 (I): HA 3.612 3.612 3.641 -0.029 RESID 15 (I): C 177.052 177.052 178.301 -1.249 RESID 15 (I): CA 63.429 63.429 66.099 -2.670 RESID 15 (I): CB 36.900 36.900 37.591 -0.691 RESID 15 (I): H 7.452 7.452 7.702 -0.250 RESID 16 (S): N 114.833 114.833 114.414 0.419 RESID 16 (S): HA 4.057 4.057 3.996 0.061 RESID 16 (S): C 176.427 176.427 176.627 -0.200 RESID 16 (S): CA 61.598 61.598 61.746 -0.148 RESID 16 (S): CB 62.681 62.681 63.012 -0.331 RESID 16 (S): H 7.981 7.981 8.201 -0.220 RESID 17 (S): N 116.552 116.552 118.476 -1.924 RESID 17 (S): HA 4.250 4.250 4.131 0.119 RESID 17 (S): C 176.908 176.908 176.528 0.380 RESID 17 (S): CA 61.301 61.301 62.055 -0.754 RESID 17 (S): CB 62.948 62.948 62.916 0.032 RESID 17 (S): H 7.732 7.732 7.633 0.098 RESID 18 (V): N 121.898 121.898 122.618 -0.720 RESID 18 (V): HA 3.671 3.671 3.705 -0.034 RESID 18 (V): C 178.014 178.014 177.851 0.163 RESID 18 (V): CA 66.150 66.150 66.395 -0.245 RESID 18 (V): CB 31.615 31.615 31.554 0.061 RESID 18 (V): H 8.115 8.115 7.888 0.227 RESID 19 (Q): N 120.652 120.652 119.412 1.240 RESID 19 (Q): HA 3.250 3.250 3.104 0.146 RESID 19 (Q): C 177.581 177.581 178.105 -0.524 RESID 19 (Q): CA 59.410 59.410 58.932 0.478 RESID 19 (Q): CB 28.150 28.150 27.888 0.262 RESID 19 (Q): H 8.293 8.293 7.761 0.532 RESID 20 (E): N 118.756 118.756 118.134 0.622 RESID 20 (E): HA 3.927 3.927 4.099 -0.172 RESID 20 (E): C 178.783 178.783 179.479 -0.696 RESID 20 (E): CA 58.953 58.953 58.425 0.528 RESID 20 (E): CB 29.061 29.061 29.044 0.017 RESID 20 (E): H 7.929 7.929 7.729 0.200 RESID 21 (R): N 118.499 118.499 120.202 -1.703 RESID 21 (R): HA 4.080 4.080 4.117 -0.037 RESID 21 (R): C 178.615 178.615 178.765 -0.150 RESID 21 (R): CA 58.730 58.730 59.347 -0.617 RESID 21 (R): CB 29.846 29.846 30.155 -0.309 RESID 21 (R): H 7.664 7.664 7.921 -0.257 RESID 22 (A): N 122.068 122.068 121.451 0.617 RESID 22 (A): HA 4.389 4.389 4.275 0.114 RESID 22 (A): C 178.903 178.903 179.487 -0.584 RESID 22 (A): CA 55.271 55.271 55.109 0.162 RESID 22 (A): CB 17.817 17.817 18.638 -0.821 RESID 22 (A): H 8.276 8.276 8.233 0.043 RESID 23 (K): N 116.347 116.347 116.903 -0.556 RESID 23 (K): HA 4.172 4.172 4.174 -0.002 RESID 23 (K): C 177.773 177.773 177.706 0.067 RESID 23 (K): CA 58.686 58.686 58.901 -0.215 RESID 23 (K): CB 32.287 32.287 32.517 -0.230 RESID 23 (K): H 8.156 8.156 8.135 0.021 RESID 24 (H): N 116.403 116.403 116.954 -0.551 RESID 24 (H): HA 4.420 4.420 4.523 -0.103 RESID 24 (H): CA 57.931 57.931 58.137 -0.206 RESID 24 (H): CB 30.724 30.724 30.103 0.621 RESID 24 (H): H 7.588 7.588 7.595 -0.007 RESID 25 (N): HA 4.568 4.568 4.344 0.224 RESID 25 (N): C 173.902 173.902 174.850 -0.948 RESID 25 (N): CA 54.153 54.153 55.033 -0.880 RESID 25 (N): CB 41.028 41.028 39.581 1.447 RESID 26 (Y): N 118.565 118.565 117.660 0.905 RESID 26 (Y): HA 4.996 4.996 4.845 0.151 RESID 26 (Y): CA 55.793 55.793 54.959 0.834 RESID 26 (Y): CB 39.387 39.387 39.892 -0.505 RESID 26 (Y): H 8.039 8.039 7.939 0.100 RESID 27 (P): HA 4.442 4.442 4.495 -0.053 RESID 27 (P): C 177.193 177.193 177.409 -0.216 RESID 27 (P): CA 62.903 62.903 63.440 -0.537 RESID 27 (P): CB 32.278 32.278 30.337 1.941 RESID 28 (G): N 110.089 110.089 108.941 1.148 RESID 28 (G): CA 46.992 46.992 46.303 0.689 RESID 28 (G): H 8.567 8.567 8.529 0.038 RESID 29 (R): HA 4.227 4.227 4.131 0.096 RESID 29 (R): CA 56.887 56.887 58.035 -1.148 RESID 29 (R): CB 28.870 28.870 30.275 -1.405 RESID 30 (Y): HA 4.716 4.716 4.440 0.276 RESID 30 (Y): C 173.493 173.493 175.597 -2.104 RESID 30 (Y): CA 63.528 63.528 59.308 4.220 RESID 30 (Y): CB 39.452 39.452 38.423 1.029 RESID 31 (I): N 118.868 118.868 118.690 0.178 RESID 31 (I): HA 5.093 5.093 4.694 0.399 RESID 31 (I): C 175.128 175.128 175.162 -0.034 RESID 31 (I): CA 59.646 59.646 60.474 -0.828 RESID 31 (I): CB 40.302 40.302 38.362 1.940 RESID 31 (I): H 7.719 7.719 7.541 0.178 RESID 32 (R): N 125.353 125.353 128.283 -2.930 RESID 32 (R): HA 4.916 4.916 4.800 0.116 RESID 32 (R): C 174.431 174.431 174.349 0.082 RESID 32 (R): CA 53.599 53.599 53.461 0.138 RESID 32 (R): CB 34.801 34.801 34.794 0.007 RESID 32 (R): H 9.246 9.246 9.082 0.164 RESID 33 (T): N 116.017 116.017 115.107 0.910 RESID 33 (T): HA 5.167 5.167 5.378 -0.211 RESID 33 (T): C 173.325 173.325 174.032 -0.707 RESID 33 (T): CA 61.031 61.031 59.852 1.179 RESID 33 (T): CB 70.351 70.351 71.285 -0.934 RESID 33 (T): H 8.568 8.568 8.444 0.124 RESID 34 (A): N 126.429 126.429 125.224 1.205 RESID 34 (A): HA 4.844 4.844 4.634 0.210 RESID 34 (A): C 175.898 175.898 175.607 0.291 RESID 34 (A): CA 50.522 50.522 50.708 -0.186 RESID 34 (A): CB 19.981 19.981 21.606 -1.625 RESID 34 (A): H 8.729 8.729 8.427 0.302 RESID 35 (T): N 116.630 116.630 112.827 3.803 RESID 35 (T): HA 4.578 4.578 4.335 0.243 RESID 35 (T): C 173.373 173.373 172.690 0.683 RESID 35 (T): CA 61.683 61.683 62.514 -0.831 RESID 35 (T): CB 70.732 70.732 69.915 0.817 RESID 35 (T): H 10.129 10.129 8.524 1.605 RESID 36 (S): N 113.402 113.402 114.704 -1.302 RESID 36 (S): HA 4.836 4.836 4.896 -0.060 RESID 36 (S): C 174.458 174.458 174.789 -0.331 RESID 36 (S): CA 56.524 56.524 56.610 -0.086 RESID 36 (S): CB 66.884 66.884 66.122 0.762 RESID 36 (S): H 7.632 7.632 7.448 0.184 RESID 37 (S): N 116.371 116.371 115.236 1.135 RESID 37 (S): HA 4.069 4.069 4.098 -0.029 RESID 37 (S): C 176.403 176.403 176.242 0.161 RESID 37 (S): CA 61.535 61.535 61.185 0.350 RESID 37 (S): CB 62.527 62.527 62.736 -0.209 RESID 37 (S): H 8.898 8.898 8.857 0.041 RESID 38 (Q): N 121.235 121.235 121.434 -0.199 RESID 38 (Q): HA 3.878 3.878 4.108 -0.230 RESID 38 (Q): C 177.533 177.533 178.517 -0.984 RESID 38 (Q): CA 58.904 58.904 58.406 0.498 RESID 38 (Q): CB 27.762 27.762 28.119 -0.357 RESID 38 (Q): H 8.360 8.360 8.002 0.358 RESID 39 (D): N 118.782 118.782 121.096 -2.314 RESID 39 (D): HA 4.388 4.388 4.374 0.014 RESID 39 (D): C 178.158 178.158 178.679 -0.521 RESID 39 (D): CA 57.465 57.465 57.596 -0.131 RESID 39 (D): CB 41.077 41.077 40.538 0.539 RESID 39 (D): H 7.819 7.819 7.610 0.209 RESID 40 (I): N 117.989 117.989 120.623 -2.634 RESID 40 (I): HA 3.554 3.554 3.653 -0.099 RESID 40 (I): C 176.908 176.908 177.801 -0.893 RESID 40 (I): CA 64.315 64.315 66.046 -1.731 RESID 40 (I): CB 36.541 36.541 37.989 -1.448 RESID 40 (I): H 7.463 7.463 7.803 -0.340 RESID 41 (R): N 119.009 119.009 116.834 2.175 RESID 41 (R): HA 3.852 3.852 4.022 -0.170 RESID 41 (R): C 178.951 178.951 178.312 0.639 RESID 41 (R): CA 60.212 60.212 58.779 1.433 RESID 41 (R): CB 29.311 29.311 29.892 -0.581 RESID 41 (R): H 7.906 7.906 7.758 0.148 RESID 42 (D): N 120.482 120.482 120.470 0.012 RESID 42 (D): HA 4.394 4.394 4.539 -0.145 RESID 42 (D): C 179.216 179.216 177.963 1.253 RESID 42 (D): CA 57.542 57.542 57.002 0.540 RESID 42 (D): CB 40.597 40.597 41.261 -0.664 RESID 42 (D): H 8.344 8.344 7.598 0.746 RESID 43 (I): N 122.521 122.521 121.000 1.521 RESID 43 (I): HA 3.524 3.524 3.675 -0.151 RESID 43 (I): C 176.282 176.282 178.234 -1.952 RESID 43 (I): CA 65.488 65.488 65.579 -0.091 RESID 43 (I): CB 38.049 38.049 38.295 -0.246 RESID 43 (I): H 8.519 8.519 7.952 0.567 RESID 44 (I): N 120.597 120.597 118.473 2.124 RESID 44 (I): HA 3.554 3.554 3.485 0.069 RESID 44 (I): C 177.941 177.941 177.659 0.282 RESID 44 (I): CA 64.518 64.518 65.061 -0.543 RESID 44 (I): CB 36.409 36.409 37.551 -1.142 RESID 44 (I): H 8.185 8.185 8.141 0.044 RESID 45 (K): N 118.708 118.708 118.735 -0.027 RESID 45 (K): HA 3.960 3.960 3.900 0.060 RESID 45 (K): C 178.855 178.855 178.730 0.125 RESID 45 (K): CA 59.597 59.597 60.015 -0.418 RESID 45 (K): CB 32.085 32.085 32.070 0.015 RESID 45 (K): H 7.923 7.923 7.981 -0.058 RESID 46 (S): N 113.741 113.741 113.838 -0.097 RESID 46 (S): HA 4.377 4.377 4.259 0.118 RESID 46 (S): C 175.729 175.729 176.413 -0.684 RESID 46 (S): CA 60.566 60.566 61.067 -0.501 RESID 46 (S): CB 63.479 63.479 62.999 0.480 RESID 46 (S): H 7.921 7.921 7.478 0.443 RESID 47 (M): N 119.745 119.745 119.464 0.281 RESID 47 (M): HA 4.607 4.607 4.618 -0.011 RESID 47 (M): C 177.557 177.557 177.913 -0.356 RESID 47 (M): CA 55.646 55.646 55.492 0.154 RESID 47 (M): CB 32.363 32.363 31.523 0.840 RESID 47 (M): H 7.855 7.855 7.666 0.189 RESID 48 (K): N 120.595 120.595 120.186 0.409 RESID 48 (K): HA 4.077 4.077 4.062 0.015 RESID 48 (K): C 176.860 176.860 177.897 -1.037 RESID 48 (K): CA 58.000 58.000 59.350 -1.351 RESID 48 (K): CB 32.278 32.278 32.142 0.136 RESID 48 (K): H 7.682 7.682 7.681 0.001 RESID 49 (D): N 118.386 118.386 115.659 2.727 RESID 49 (D): HA 4.593 4.593 4.602 -0.009 RESID 49 (D): C 175.417 175.417 176.682 -1.265 RESID 49 (D): CA 55.131 55.131 55.361 -0.230 RESID 49 (D): CB 40.784 40.784 41.399 -0.615 RESID 49 (D): H 8.314 8.314 8.420 -0.106 RESID 50 (N): N 115.136 115.136 117.557 -2.421 RESID 50 (N): HA 4.724 4.724 4.680 0.044 RESID 50 (N): CA 53.047 53.047 52.713 0.334 RESID 50 (N): CB 39.933 39.933 39.262 0.671 RESID 50 (N): H 7.794 7.794 7.596 0.198 RESID 51 (G): C 174.359 174.359 173.131 1.228 RESID 51 (G): CA 45.950 45.950 44.507 1.443 RESID 52 (K): N 122.683 122.683 121.010 1.673 RESID 52 (K): HA 4.561 4.561 4.824 -0.263 RESID 52 (K): CA 54.153 54.153 53.752 0.401 RESID 52 (K): CB 32.278 32.278 32.339 -0.061 RESID 52 (K): H 8.035 8.035 7.546 0.489 RESID 53 (P): HA 5.083 5.083 5.584 -0.501 RESID 53 (P): C 175.345 175.345 176.074 -0.729 RESID 53 (P): CA 62.405 62.405 62.436 -0.031 RESID 53 (P): CB 33.069 33.069 32.928 0.141 RESID 54 (L): N 118.103 118.103 119.185 -1.082 RESID 54 (L): HA 4.970 4.970 4.947 0.023 RESID 54 (L): C 174.383 174.383 174.984 -0.601 RESID 54 (L): CA 54.011 54.011 54.816 -0.805 RESID 54 (L): CB 47.981 47.981 47.117 0.864 RESID 54 (L): H 8.138 8.138 8.239 -0.101 RESID 55 (V): N 124.786 124.786 121.790 2.996 RESID 55 (V): HA 4.407 4.407 4.471 -0.064 RESID 55 (V): C 173.469 173.469 174.008 -0.539 RESID 55 (V): CA 61.163 61.163 61.784 -0.621 RESID 55 (V): CB 32.868 32.868 34.241 -1.373 RESID 55 (V): H 8.877 8.877 8.337 0.540 RESID 56 (V): N 126.202 126.202 127.476 -1.274 RESID 56 (V): HA 4.705 4.705 4.897 -0.192 RESID 56 (V): C 174.143 174.143 175.423 -1.280 RESID 56 (V): CA 59.298 59.298 60.553 -1.255 RESID 56 (V): CB 33.676 33.676 31.700 1.976 RESID 56 (V): H 8.912 8.912 8.195 0.717 RESID 57 (F): N 125.409 125.409 128.110 -2.701 RESID 57 (F): HA 4.838 4.838 4.858 -0.020 RESID 57 (F): C 175.225 175.225 176.249 -1.024 RESID 57 (F): CA 57.230 57.230 57.517 -0.288 RESID 57 (F): CB 39.979 39.979 39.999 -0.020 RESID 57 (F): H 8.909 8.909 9.057 -0.148 RESID 58 (V): N 124.333 124.333 125.618 -1.285 RESID 58 (V): HA 4.234 4.234 4.110 0.124 RESID 58 (V): C 174.046 174.046 175.306 -1.260 RESID 58 (V): CA 62.284 62.284 61.942 0.342 RESID 58 (V): CB 32.350 32.350 29.640 2.710 RESID 58 (V): H 8.847 8.847 8.148 0.699 RESID 59 (N): N 125.862 125.862 125.309 0.553 RESID 59 (N): HA 4.916 4.916 4.678 0.238 RESID 59 (N): C 174.816 174.816 175.183 -0.367 RESID 59 (N): CA 52.167 52.167 52.280 -0.113 RESID 59 (N): CB 38.342 38.342 38.708 -0.366 RESID 59 (N): H 8.551 8.551 7.997 0.554 RESID 60 (G): N 111.646 111.646 112.726 -1.080 RESID 60 (G): C 174.070 174.070 173.048 1.022 RESID 60 (G): CA 45.539 45.539 45.538 0.001 RESID 60 (G): H 8.624 8.624 8.570 0.054 RESID 61 (A): N 121.558 121.558 120.638 0.920 RESID 61 (A): HA 4.281 4.281 4.775 -0.494 RESID 61 (A): C 176.772 176.772 175.462 1.310 RESID 61 (A): CA 52.307 52.307 51.605 0.702 RESID 61 (A): CB 18.467 18.467 21.296 -2.829 RESID 61 (A): H 7.241 7.241 7.708 -0.467 RESID 62 (S): N 117.883 117.883 113.598 4.285 RESID 62 (S): HA 4.559 4.559 4.629 -0.070 RESID 62 (S): CA 56.879 56.879 56.881 -0.002 RESID 62 (S): CB 65.213 65.213 65.414 -0.201 RESID 62 (S): H 8.926 8.926 8.301 0.625 RESID 63 (Q): HA 3.939 3.939 4.124 -0.185 RESID 63 (Q): CA 58.673 58.673 58.382 0.291 RESID 63 (Q): CB 28.029 28.029 28.495 -0.466 RESID 64 (N): HA 4.485 4.485 4.331 0.154 RESID 64 (N): C 177.028 177.028 177.003 0.025 RESID 64 (N): CA 56.169 56.169 57.367 -1.198 RESID 64 (N): CB 38.226 38.226 37.858 0.368 RESID 65 (D): N 121.501 121.501 120.152 1.349 RESID 65 (D): HA 4.360 4.360 4.420 -0.060 RESID 65 (D): C 177.773 177.773 178.315 -0.542 RESID 65 (D): CA 57.536 57.536 57.130 0.406 RESID 65 (D): CB 40.276 40.276 40.891 -0.615 RESID 65 (D): H 7.817 7.817 7.611 0.206 RESID 66 (V): N 120.142 120.142 120.409 -0.267 RESID 66 (V): HA 3.356 3.356 3.560 -0.204 RESID 66 (V): C 177.749 177.749 178.215 -0.466 RESID 66 (V): CA 66.871 66.871 66.484 0.387 RESID 66 (V): CB 31.330 31.330 31.597 -0.267 RESID 66 (V): H 7.815 7.815 7.808 0.007 RESID 67 (N): N 119.575 119.575 117.888 1.687 RESID 67 (N): HA 4.419 4.419 4.435 -0.016 RESID 67 (N): C 177.413 177.413 177.811 -0.398 RESID 67 (N): CA 56.299 56.299 56.148 0.152 RESID 67 (N): CB 37.746 37.746 37.877 -0.131 RESID 67 (N): H 8.359 8.359 8.340 0.019 RESID 68 (E): N 121.218 121.218 120.107 1.111 RESID 68 (E): HA 4.134 4.134 4.064 0.070 RESID 68 (E): C 178.519 178.519 178.717 -0.198 RESID 68 (E): CA 59.631 59.631 58.787 0.844 RESID 68 (E): CB 28.972 28.972 28.944 0.028 RESID 68 (E): H 8.348 8.348 8.031 0.317 RESID 69 (F): N 119.235 119.235 121.011 -1.776 RESID 69 (F): HA 3.764 3.764 4.016 -0.252 RESID 69 (F): C 175.946 175.946 177.330 -1.384 RESID 69 (F): CA 61.755 61.755 61.803 -0.048 RESID 69 (F): CB 38.206 38.206 39.151 -0.945 RESID 69 (F): H 8.206 8.206 8.200 0.006 RESID 70 (Q): N 116.573 116.573 117.746 -1.173 RESID 70 (Q): HA 3.292 3.292 3.036 0.256 RESID 70 (Q): C 177.941 177.941 178.342 -0.401 RESID 70 (Q): CA 59.438 59.438 58.961 0.477 RESID 70 (Q): CB 28.909 28.909 28.286 0.623 RESID 70 (Q): H 8.045 8.045 7.984 0.061 RESID 71 (N): N 118.046 118.046 118.211 -0.165 RESID 71 (N): HA 4.414 4.414 4.385 0.029 RESID 71 (N): C 178.206 178.206 177.717 0.489 RESID 71 (N): CA 55.980 55.980 56.191 -0.211 RESID 71 (N): CB 38.176 38.176 38.009 0.167 RESID 71 (N): H 8.305 8.305 8.333 -0.028 RESID 72 (E): N 121.444 121.444 119.755 1.689 RESID 72 (E): HA 4.019 4.019 3.984 0.035 RESID 72 (E): C 178.086 178.086 178.728 -0.642 RESID 72 (E): CA 58.742 58.742 58.704 0.038 RESID 72 (E): CB 28.947 28.947 28.915 0.032 RESID 72 (E): H 8.488 8.488 7.926 0.562 RESID 73 (A): N 121.841 121.841 122.761 -0.920 RESID 73 (A): HA 3.644 3.644 3.758 -0.114 RESID 73 (A): C 179.576 179.576 179.414 0.162 RESID 73 (A): CA 55.743 55.743 55.410 0.333 RESID 73 (A): CB 17.209 17.209 18.142 -0.933 RESID 73 (A): H 8.524 8.524 8.038 0.486 RESID 74 (K): N 116.743 116.743 117.867 -1.124 RESID 74 (K): HA 4.202 4.202 4.150 0.052 RESID 74 (K): C 180.000 180.000 178.793 1.207 RESID 74 (K): CA 59.147 59.147 58.756 0.391 RESID 74 (K): CB 32.437 32.437 32.463 -0.026 RESID 74 (K): H 7.756 7.756 7.868 -0.112 RESID 75 (K): N 120.312 120.312 116.831 3.481 RESID 75 (K): HA 4.004 4.004 4.210 -0.206 RESID 75 (K): C 178.326 178.326 178.073 0.253 RESID 75 (K): CA 59.178 59.178 58.156 1.022 RESID 75 (K): CB 32.306 32.306 32.363 -0.057 RESID 75 (K): H 7.697 7.697 7.732 -0.035 RESID 76 (E): N 114.648 114.648 117.216 -2.568 RESID 76 (E): HA 4.469 4.469 4.439 0.030 RESID 76 (E): C 176.331 176.331 176.828 -0.497 RESID 76 (E): CA 55.132 55.132 55.578 -0.446 RESID 76 (E): CB 29.889 29.889 30.401 -0.512 RESID 76 (E): H 7.865 7.865 7.886 -0.021 RESID 77 (G): N 108.984 108.984 108.434 0.550 RESID 77 (G): C 174.672 174.672 172.935 1.737 RESID 77 (G): CA 46.469 46.469 45.542 0.927 RESID 77 (G): H 7.799 7.799 7.852 -0.053 RESID 78 (V): N 122.181 122.181 118.982 3.199 RESID 78 (V): HA 4.100 4.100 4.496 -0.396 RESID 78 (V): C 175.249 175.249 175.112 0.137 RESID 78 (V): CA 61.784 61.784 61.098 0.686 RESID 78 (V): CB 33.569 33.569 34.287 -0.718 RESID 78 (V): H 8.365 8.365 7.911 0.454 RESID 79 (S): N 123.710 123.710 123.323 0.387 RESID 79 (S): HA 4.514 4.514 4.789 -0.275 RESID 79 (S): C 172.844 172.844 172.913 -0.069 RESID 79 (S): CA 58.149 58.149 58.688 -0.539 RESID 79 (S): CB 63.880 63.880 64.256 -0.376 RESID 79 (S): H 8.648 8.648 8.403 0.245 RESID 80 (Y): N 119.009 119.009 119.263 -0.254 RESID 80 (Y): HA 5.876 5.876 5.511 0.365 RESID 80 (Y): C 172.772 172.772 174.019 -1.247 RESID 80 (Y): CA 55.520 55.520 56.037 -0.517 RESID 80 (Y): CB 41.612 41.612 42.018 -0.406 RESID 80 (Y): H 7.969 7.969 8.093 -0.124 RESID 81 (D): N 120.595 120.595 124.006 -3.411 RESID 81 (D): HA 4.916 4.916 4.924 -0.008 RESID 81 (D): C 173.998 173.998 174.905 -0.907 RESID 81 (D): CA 52.537 52.537 53.764 -1.228 RESID 81 (D): CB 44.729 44.729 44.441 0.288 RESID 81 (D): H 8.564 8.564 8.656 -0.092 RESID 82 (V): N 121.048 121.048 123.892 -2.844 RESID 82 (V): HA 4.815 4.815 4.206 0.609 RESID 82 (V): C 174.527 174.527 175.356 -0.829 RESID 82 (V): CA 61.454 61.454 61.830 -0.376 RESID 82 (V): CB 34.085 34.085 31.524 2.561 RESID 82 (V): H 8.632 8.632 8.615 0.017 RESID 83 (L): N 131.572 131.572 131.018 0.554 RESID 83 (L): HA 4.621 4.621 4.680 -0.059 RESID 83 (L): C 172.484 172.484 174.703 -2.219 RESID 83 (L): CA 53.568 53.568 53.913 -0.345 RESID 83 (L): CB 44.551 44.551 44.188 0.363 RESID 83 (L): H 9.160 9.160 8.883 0.277 RESID 84 (K): N 126.882 126.882 127.263 -0.381 RESID 84 (K): HA 5.431 5.431 5.170 0.261 RESID 84 (K): C 175.609 175.609 175.362 0.247 RESID 84 (K): CA 54.252 54.252 55.349 -1.097 RESID 84 (K): CB 34.035 34.035 33.913 0.122 RESID 84 (K): H 8.618 8.618 8.610 0.008 RESID 85 (S): N 116.290 116.290 119.692 -3.402 RESID 85 (S): HA 4.697 4.697 4.804 -0.107 RESID 85 (S): C 174.046 174.046 173.111 0.935 RESID 85 (S): CA 57.502 57.502 57.598 -0.096 RESID 85 (S): CB 64.030 64.030 65.968 -1.938 RESID 85 (S): H 7.909 7.909 8.432 -0.523 RESID 86 (T): N 115.497 115.497 115.162 0.335 RESID 86 (T): HA 4.349 4.349 4.609 -0.260 RESID 86 (T): C 172.147 172.147 173.724 -1.577 RESID 86 (T): CA 61.225 61.225 61.361 -0.136 RESID 86 (T): CB 68.857 68.857 67.917 0.940 RESID 86 (T): H 8.782 8.782 8.493 0.289 RESID 87 (D): N 124.446 124.446 125.248 -0.802 RESID 87 (D): HA 5.172 5.172 4.953 0.219 RESID 87 (D): CA 50.526 50.526 52.663 -2.137 RESID 87 (D): CB 42.355 42.355 44.277 -1.922 RESID 87 (D): H 8.731 8.731 7.974 0.757 RESID 88 (P): HA 4.082 4.082 4.321 -0.239 RESID 88 (P): C 178.759 178.759 177.576 1.183 RESID 88 (P): CA 64.996 64.996 65.212 -0.216 RESID 88 (P): CB 32.253 32.253 32.553 -0.300 RESID 89 (E): N 119.745 119.745 116.881 2.864 RESID 89 (E): HA 4.168 4.168 4.174 -0.006 RESID 89 (E): C 178.446 178.446 179.027 -0.581 RESID 89 (E): CA 58.996 58.996 58.460 0.536 RESID 89 (E): CB 28.433 28.433 28.904 -0.471 RESID 89 (E): H 8.098 8.098 7.980 0.118 RESID 90 (E): N 122.691 122.691 122.212 0.479 RESID 90 (E): HA 4.051 4.051 4.206 -0.155 RESID 90 (E): C 178.711 178.711 178.707 0.004 RESID 90 (E): CA 59.006 59.006 58.521 0.485 RESID 90 (E): CB 29.674 29.674 29.523 0.150 RESID 90 (E): H 7.385 7.385 8.158 -0.773 RESID 91 (L): N 116.573 116.573 119.009 -2.436 RESID 91 (L): HA 3.869 3.869 3.998 -0.129 RESID 91 (L): C 177.845 177.845 179.125 -1.280 RESID 91 (L): CA 58.367 58.367 58.112 0.255 RESID 91 (L): CB 43.623 43.623 41.725 1.898 RESID 91 (L): H 8.193 8.193 7.882 0.311 RESID 92 (T): N 114.081 114.081 114.658 -0.577 RESID 92 (T): HA 3.730 3.730 4.111 -0.381 RESID 92 (T): C 178.158 178.158 176.811 1.347 RESID 92 (T): CA 67.738 67.738 67.093 0.645 RESID 92 (T): CB 68.875 68.875 68.537 0.338 RESID 92 (T): H 8.049 8.049 7.903 0.146 RESID 93 (Q): N 120.734 120.734 120.388 0.346 RESID 93 (Q): HA 4.023 4.023 3.978 0.045 RESID 93 (Q): C 178.374 178.374 178.205 0.169 RESID 93 (Q): CA 59.177 59.177 59.041 0.136 RESID 93 (Q): CB 27.867 27.867 28.033 -0.166 RESID 93 (Q): H 8.193 8.193 8.042 0.151 RESID 94 (R): N 118.386 118.386 119.749 -1.363 RESID 94 (R): HA 4.143 4.143 4.337 -0.194 RESID 94 (R): C 179.985 179.985 179.152 0.833 RESID 94 (R): CA 57.787 57.787 58.010 -0.223 RESID 94 (R): CB 29.483 29.483 29.842 -0.359 RESID 94 (R): H 8.438 8.438 7.790 0.648 RESID 95 (V): N 121.388 121.388 119.807 1.581 RESID 95 (V): HA 3.359 3.359 3.598 -0.239 RESID 95 (V): C 176.547 176.547 177.607 -1.060 RESID 95 (V): CA 67.427 67.427 66.946 0.481 RESID 95 (V): CB 31.740 31.740 31.578 0.162 RESID 95 (V): H 8.262 8.262 8.208 0.054 RESID 96 (R): N 118.714 118.714 119.079 -0.365 RESID 96 (R): HA 4.012 4.012 4.282 -0.270 RESID 96 (R): C 179.144 179.144 178.453 0.691 RESID 96 (R): CA 59.666 59.666 59.551 0.115 RESID 96 (R): CB 30.177 30.177 29.955 0.222 RESID 96 (R): H 7.930 7.930 7.953 -0.023 RESID 97 (E): N 118.159 118.159 119.137 -0.978 RESID 97 (E): HA 3.998 3.998 4.136 -0.138 RESID 97 (E): C 178.519 178.519 178.693 -0.174 RESID 97 (E): CA 59.064 59.064 58.880 0.184 RESID 97 (E): CB 29.591 29.591 29.119 0.472 RESID 97 (E): H 8.258 8.258 8.286 -0.028 RESID 98 (F): N 121.048 121.048 122.066 -1.018 RESID 98 (F): HA 4.153 4.153 4.188 -0.035 RESID 98 (F): C 177.148 177.148 176.893 0.255 RESID 98 (F): CA 61.212 61.212 61.613 -0.401 RESID 98 (F): CB 39.860 39.860 39.492 0.368 RESID 98 (F): H 8.152 8.152 7.935 0.217 RESID 99 (L): N 117.083 117.083 117.534 -0.451 RESID 99 (L): HA 3.754 3.754 3.771 -0.017 RESID 99 (L): C 178.470 178.470 178.672 -0.202 RESID 99 (L): CA 56.290 56.290 56.902 -0.612 RESID 99 (L): CB 41.003 41.003 40.989 0.014 RESID 99 (L): H 7.980 7.980 8.075 -0.095 RESID 100 (K): N 120.538 120.538 119.257 1.281 RESID 100 (K): HA 4.127 4.127 4.196 -0.069 RESID 100 (K): C 178.519 178.519 178.839 -0.320 RESID 100 (K): CA 59.128 59.128 59.748 -0.620 RESID 100 (K): CB 32.034 32.034 32.724 -0.690 RESID 100 (K): H 7.884 7.884 7.844 0.040 RESID 101 (T): N 111.476 111.476 116.252 -4.776 RESID 101 (T): HA 4.186 4.186 4.199 -0.013 RESID 101 (T): C 175.297 175.297 176.567 -1.270 RESID 101 (T): CA 63.285 63.285 65.765 -2.480 RESID 101 (T): CB 69.257 69.257 68.746 0.511 RESID 101 (T): H 7.854 7.854 7.916 -0.062 RESID 102 (A): N 124.390 124.390 123.515 0.875 RESID 102 (A): HA 4.045 4.045 4.090 -0.045 RESID 102 (A): C 178.014 178.014 178.364 -0.350 RESID 102 (A): CA 53.472 53.472 53.906 -0.434 RESID 102 (A): CB 18.606 18.606 17.905 0.701 RESID 102 (A): H 7.873 7.873 7.797 0.076 RESID 103 (G): N 105.868 105.868 103.216 2.652 RESID 103 (G): C 174.143 174.143 174.819 -0.676 RESID 103 (G): CA 45.564 45.564 45.377 0.187 RESID 103 (G): H 7.980 7.980 7.945 0.035 RESID 104 (S): N 115.271 115.271 115.123 0.148 RESID 104 (S): HA 4.430 4.430 4.473 -0.043 RESID 104 (S): C 174.575 174.575 173.847 0.728 RESID 104 (S): CA 58.755 58.755 57.971 0.784 RESID 104 (S): CB 63.523 63.523 64.392 -0.869 RESID 104 (S): H 7.941 7.941 7.560 0.381 RESID 105 (L): N 123.200 123.200 124.118 -0.918 RESID 105 (L): HA 4.340 4.340 4.003 0.337 RESID 105 (L): C 177.172 177.172 176.300 0.872 RESID 105 (L): CA 54.975 54.975 54.749 0.226 RESID 105 (L): CB 42.065 42.065 39.494 2.571 RESID 105 (L): H 8.194 8.194 7.765 0.429 RESID 106 (E): N 120.595 120.595 120.815 -0.220 RESID 106 (E): HA 4.187 4.187 3.773 0.414 RESID 106 (E): C 173.974 173.974 176.449 -2.475 RESID 106 (E): CA 56.702 56.702 57.797 -1.095 RESID 106 (E): CB 30.185 30.185 29.555 0.630 RESID 106 (E): H 8.248 8.248 7.593 0.655 RESID 107 (H): N 125.693 125.693 119.697 5.996 RESID 107 (H): HA 4.396 4.396 4.641 -0.245 RESID 107 (H): CA 57.441 57.441 54.313 3.128 RESID 107 (H): CB 30.442 30.442 28.574 1.868 RESID 107 (H): H 7.963 7.963 7.739 0.224 N HA C CA CB H RESID 3 (K): 1.344 -0.391 -0.844 0.697 -1.095 0.298 RESID 4 (V): -3.939 0.690 -0.049 -1.033 0.785 -0.356 RESID 5 (L): 2.886 -0.088 -1.621 -0.311 -1.044 0.111 RESID 6 (L): -1.003 0.065 -0.954 0.040 1.562 0.042 RESID 7 (V): -1.546 0.544 -0.700 -0.928 0.932 0.813 RESID 8 (I): -0.317 0.079 0.364 -0.269 -0.616 0.244 RESID 9 (S): -0.682 0.127 1.095 0.049 0.048 -0.045 RESID 10 (T): -1.392 0.031 -0.114 -1.394 -0.001 -0.565 RESID 11 (D): -0.036 0.066 ----- -0.876 -0.166 0.298 RESID 12 (T): ----- 0.091 0.558 -1.498 -0.233 ----- RESID 13 (N): 1.386 -0.017 0.766 0.080 -0.163 0.139 RESID 14 (I): 0.478 0.077 -0.445 0.055 0.103 0.026 RESID 15 (I): -1.099 -0.029 -1.249 -2.670 -0.691 -0.250 RESID 16 (S): 0.419 0.061 -0.200 -0.148 -0.331 -0.220 RESID 17 (S): -1.924 0.119 0.380 -0.754 0.032 0.098 RESID 18 (V): -0.720 -0.034 0.163 -0.245 0.061 0.227 RESID 19 (Q): 1.240 0.146 -0.524 0.478 0.262 0.532 RESID 20 (E): 0.622 -0.172 -0.696 0.528 0.017 0.200 RESID 21 (R): -1.703 -0.037 -0.150 -0.617 -0.309 -0.257 RESID 22 (A): 0.617 0.114 -0.584 0.162 -0.821 0.043 RESID 23 (K): -0.556 -0.002 0.067 -0.215 -0.230 0.021 RESID 24 (H): -0.551 -0.103 ----- -0.206 0.621 -0.007 RESID 25 (N): ----- 0.224 -0.948 -0.880 1.447 ----- RESID 26 (Y): 0.905 0.151 ----- 0.834 -0.505 0.100 RESID 27 (P): ----- -0.053 -0.216 -0.537 1.941 ----- RESID 28 (G): 1.148 ----- ----- 0.689 ----- 0.038 RESID 29 (R): ----- 0.096 ----- -1.148 -1.405 ----- RESID 30 (Y): ----- 0.276 -2.104 4.220 1.029 ----- RESID 31 (I): 0.178 0.399 -0.034 -0.828 1.940 0.178 RESID 32 (R): -2.930 0.116 0.082 0.138 0.007 0.164 RESID 33 (T): 0.910 -0.211 -0.707 1.179 -0.934 0.124 RESID 34 (A): 1.205 0.210 0.291 -0.186 -1.625 0.302 RESID 35 (T): 3.803 0.243 0.683 -0.831 0.817 1.605 RESID 36 (S): -1.302 -0.060 -0.331 -0.086 0.762 0.184 RESID 37 (S): 1.135 -0.029 0.161 0.350 -0.209 0.041 RESID 38 (Q): -0.199 -0.230 -0.984 0.498 -0.357 0.358 RESID 39 (D): -2.314 0.014 -0.521 -0.131 0.539 0.209 RESID 40 (I): -2.634 -0.099 -0.893 -1.731 -1.448 -0.340 RESID 41 (R): 2.175 -0.170 0.639 1.433 -0.581 0.148 RESID 42 (D): 0.012 -0.145 1.253 0.540 -0.664 0.746 RESID 43 (I): 1.521 -0.151 -1.952 -0.091 -0.246 0.567 RESID 44 (I): 2.124 0.069 0.282 -0.543 -1.142 0.044 RESID 45 (K): -0.027 0.060 0.125 -0.418 0.015 -0.058 RESID 46 (S): -0.097 0.118 -0.684 -0.501 0.480 0.443 RESID 47 (M): 0.281 -0.011 -0.356 0.154 0.840 0.189 RESID 48 (K): 0.409 0.015 -1.037 -1.351 0.136 0.001 RESID 49 (D): 2.727 -0.009 -1.265 -0.230 -0.615 -0.106 RESID 50 (N): -2.421 0.044 ----- 0.334 0.671 0.198 RESID 51 (G): ----- ----- 1.228 1.443 ----- ----- RESID 52 (K): 1.673 -0.263 ----- 0.401 -0.061 0.489 RESID 53 (P): ----- -0.501 -0.729 -0.031 0.141 ----- RESID 54 (L): -1.082 0.023 -0.601 -0.805 0.864 -0.101 RESID 55 (V): 2.996 -0.064 -0.539 -0.621 -1.373 0.540 RESID 56 (V): -1.274 -0.192 -1.280 -1.255 1.976 0.717 RESID 57 (F): -2.701 -0.020 -1.024 -0.288 -0.020 -0.148 RESID 58 (V): -1.285 0.124 -1.260 0.342 2.710 0.699 RESID 59 (N): 0.553 0.238 -0.367 -0.113 -0.366 0.554 RESID 60 (G): -1.080 ----- 1.022 0.001 ----- 0.054 RESID 61 (A): 0.920 -0.494 1.310 0.702 -2.829 -0.467 RESID 62 (S): 4.285 -0.070 ----- -0.002 -0.201 0.625 RESID 63 (Q): ----- -0.185 ----- 0.291 -0.466 ----- RESID 64 (N): ----- 0.154 0.025 -1.198 0.368 ----- RESID 65 (D): 1.349 -0.060 -0.542 0.406 -0.615 0.206 RESID 66 (V): -0.267 -0.204 -0.466 0.387 -0.267 0.007 RESID 67 (N): 1.687 -0.016 -0.398 0.152 -0.131 0.019 RESID 68 (E): 1.111 0.070 -0.198 0.844 0.028 0.317 RESID 69 (F): -1.776 -0.252 -1.384 -0.048 -0.945 0.006 RESID 70 (Q): -1.173 0.256 -0.401 0.477 0.623 0.061 RESID 71 (N): -0.165 0.029 0.489 -0.211 0.167 -0.028 RESID 72 (E): 1.689 0.035 -0.642 0.038 0.032 0.562 RESID 73 (A): -0.920 -0.114 0.162 0.333 -0.933 0.486 RESID 74 (K): -1.124 0.052 1.207 0.391 -0.026 -0.112 RESID 75 (K): 3.481 -0.206 0.253 1.022 -0.057 -0.035 RESID 76 (E): -2.568 0.030 -0.497 -0.446 -0.512 -0.021 RESID 77 (G): 0.550 ----- 1.737 0.927 ----- -0.053 RESID 78 (V): 3.199 -0.396 0.137 0.686 -0.718 0.454 RESID 79 (S): 0.387 -0.275 -0.069 -0.539 -0.376 0.245 RESID 80 (Y): -0.254 0.365 -1.247 -0.517 -0.406 -0.124 RESID 81 (D): -3.411 -0.008 -0.907 -1.228 0.288 -0.092 RESID 82 (V): -2.844 0.609 -0.829 -0.376 2.561 0.017 RESID 83 (L): 0.554 -0.059 -2.219 -0.345 0.363 0.277 RESID 84 (K): -0.381 0.261 0.247 -1.097 0.122 0.008 RESID 85 (S): -3.402 -0.107 0.935 -0.096 -1.938 -0.523 RESID 86 (T): 0.335 -0.260 -1.577 -0.136 0.940 0.289 RESID 87 (D): -0.802 0.219 ----- -2.137 -1.922 0.757 RESID 88 (P): ----- -0.239 1.183 -0.216 -0.300 ----- RESID 89 (E): 2.864 -0.006 -0.581 0.536 -0.471 0.118 RESID 90 (E): 0.479 -0.155 0.004 0.485 0.150 -0.773 RESID 91 (L): -2.436 -0.129 -1.280 0.255 1.898 0.311 RESID 92 (T): -0.577 -0.381 1.347 0.645 0.338 0.146 RESID 93 (Q): 0.346 0.045 0.169 0.136 -0.166 0.151 RESID 94 (R): -1.363 -0.194 0.833 -0.223 -0.359 0.648 RESID 95 (V): 1.581 -0.239 -1.060 0.481 0.162 0.054 RESID 96 (R): -0.365 -0.270 0.691 0.115 0.222 -0.023 RESID 97 (E): -0.978 -0.138 -0.174 0.184 0.472 -0.028 RESID 98 (F): -1.018 -0.035 0.255 -0.401 0.368 0.217 RESID 99 (L): -0.451 -0.017 -0.202 -0.612 0.014 -0.095 RESID 100 (K): 1.281 -0.069 -0.320 -0.620 -0.690 0.040 RESID 101 (T): -4.776 -0.013 -1.270 -2.480 0.511 -0.062 RESID 102 (A): 0.875 -0.045 -0.350 -0.434 0.701 0.076 RESID 103 (G): 2.652 ----- -0.676 0.187 ----- 0.035 RESID 104 (S): 0.148 -0.043 0.728 0.784 -0.869 0.381 RESID 105 (L): -0.918 0.337 0.872 0.226 2.571 0.429 RESID 106 (E): -0.220 0.414 -2.475 -1.095 0.630 0.655 RESID 107 (H): 5.996 -0.245 ----- 3.128 1.868 0.224 DATA CS_STAT_INFO N RMS: 1.851 ppm Count: 95 Average Difference: -0.016 +/- 1.860 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 100 Average Difference: 0.005 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 95 Average Difference: 0.276 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 0.917 ppm Count: 106 Average Difference: 0.099 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 100 Average Difference: -0.037 +/- 0.959 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 95 Average Difference: -0.155 +/- 0.334 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.722 -2.715 RESID 2 (G): CA 43.762 43.762 45.316 -1.554 RESID 3 (K): N 121.714 121.714 120.867 0.847 RESID 3 (K): HA 4.759 4.759 5.017 -0.258 RESID 3 (K): C 174.575 174.575 175.035 -0.460 RESID 3 (K): CA 55.894 55.894 56.028 -0.134 RESID 3 (K): CB 34.690 34.690 35.717 -1.027 RESID 3 (K): H 8.349 8.349 8.158 0.191 RESID 4 (V): N 120.652 120.652 126.211 -5.559 RESID 4 (V): HA 5.313 5.313 4.573 0.740 RESID 4 (V): C 174.119 174.119 174.268 -0.149 RESID 4 (V): CA 60.007 60.007 61.400 -1.393 RESID 4 (V): CB 35.415 35.415 34.156 1.259 RESID 4 (V): H 8.213 8.213 8.906 -0.693 RESID 5 (L): N 129.714 129.714 127.365 2.349 RESID 5 (L): HA 4.475 4.475 4.547 -0.072 RESID 5 (L): C 173.133 173.133 174.616 -1.483 RESID 5 (L): CA 52.661 52.661 52.911 -0.251 RESID 5 (L): CB 41.799 41.799 42.730 -0.930 RESID 5 (L): H 8.400 8.400 8.339 0.061 RESID 6 (L): N 129.544 129.544 130.221 -0.677 RESID 6 (L): HA 4.557 4.557 4.398 0.159 RESID 6 (L): C 173.758 173.758 174.878 -1.120 RESID 6 (L): CA 53.528 53.528 53.685 -0.157 RESID 6 (L): CB 43.517 43.517 41.891 1.626 RESID 6 (L): H 8.854 8.854 8.677 0.177 RESID 7 (V): N 126.599 126.599 128.340 -1.741 RESID 7 (V): HA 4.495 4.495 4.063 0.432 RESID 7 (V): C 174.022 174.022 174.833 -0.811 RESID 7 (V): CA 61.676 61.676 62.394 -0.718 RESID 7 (V): CB 32.228 32.228 31.123 1.105 RESID 7 (V): H 8.931 8.931 8.425 0.506 RESID 8 (I): N 126.316 126.316 128.837 -2.521 RESID 8 (I): HA 4.558 4.558 4.355 0.203 RESID 8 (I): C 174.575 174.575 174.659 -0.084 RESID 8 (I): CA 59.755 59.755 60.449 -0.694 RESID 8 (I): CB 41.057 41.057 39.115 1.942 RESID 8 (I): H 8.846 8.846 8.830 0.016 RESID 9 (S): N 117.819 117.819 121.392 -3.573 RESID 9 (S): HA 4.823 4.823 4.849 -0.026 RESID 9 (S): C 175.176 175.176 174.069 1.107 RESID 9 (S): CA 56.959 56.959 56.885 0.074 RESID 9 (S): CB 65.618 65.618 65.351 0.267 RESID 9 (S): H 8.537 8.537 8.526 0.011 RESID 10 (T): N 114.455 114.455 119.298 -4.843 RESID 10 (T): HA 4.326 4.326 4.269 0.057 RESID 10 (T): C 173.710 173.710 174.358 -0.648 RESID 10 (T): CA 62.303 62.303 63.307 -1.004 RESID 10 (T): CB 68.721 68.721 69.038 -0.317 RESID 10 (T): H 7.930 7.930 8.536 -0.606 RESID 11 (D): N 120.935 120.935 123.301 -2.366 RESID 11 (D): HA 4.965 4.965 4.866 0.099 RESID 11 (D): CA 52.772 52.772 53.925 -1.153 RESID 11 (D): CB 42.329 42.329 41.245 1.084 RESID 11 (D): H 7.713 7.713 7.513 0.200 RESID 12 (T): HA 4.003 4.003 3.941 0.062 RESID 12 (T): C 176.141 176.141 175.492 0.649 RESID 12 (T): CA 64.742 64.742 66.705 -1.963 RESID 12 (T): CB 68.620 68.620 69.056 -0.436 RESID 13 (N): N 121.260 121.260 119.039 2.221 RESID 13 (N): HA 4.547 4.547 4.482 0.065 RESID 13 (N): C 177.821 177.821 177.108 0.713 RESID 13 (N): CA 56.017 56.017 56.196 -0.179 RESID 13 (N): CB 38.150 38.150 37.703 0.447 RESID 13 (N): H 8.618 8.618 8.581 0.037 RESID 14 (I): N 120.595 120.595 120.352 0.243 RESID 14 (I): HA 3.924 3.924 3.939 -0.015 RESID 14 (I): C 177.533 177.533 177.892 -0.359 RESID 14 (I): CA 63.172 63.172 61.841 1.331 RESID 14 (I): CB 37.182 37.182 37.295 -0.113 RESID 14 (I): H 7.728 7.728 7.434 0.294 RESID 15 (I): N 118.896 118.896 120.821 -1.925 RESID 15 (I): HA 3.612 3.612 3.572 0.040 RESID 15 (I): C 177.052 177.052 178.153 -1.101 RESID 15 (I): CA 63.429 63.429 66.064 -2.635 RESID 15 (I): CB 36.900 36.900 37.523 -0.623 RESID 15 (I): H 7.452 7.452 8.174 -0.722 RESID 16 (S): N 114.833 114.833 114.646 0.187 RESID 16 (S): HA 4.057 4.057 4.010 0.047 RESID 16 (S): C 176.427 176.427 176.638 -0.211 RESID 16 (S): CA 61.598 61.598 61.827 -0.229 RESID 16 (S): CB 62.681 62.681 62.863 -0.182 RESID 16 (S): H 7.981 7.981 8.120 -0.139 RESID 17 (S): N 116.552 116.552 118.467 -1.915 RESID 17 (S): HA 4.250 4.250 4.359 -0.109 RESID 17 (S): C 176.908 176.908 177.481 -0.573 RESID 17 (S): CA 61.301 61.301 61.523 -0.222 RESID 17 (S): CB 62.948 62.948 62.859 0.089 RESID 17 (S): H 7.732 7.732 7.571 0.161 RESID 18 (V): N 121.898 121.898 123.298 -1.400 RESID 18 (V): HA 3.671 3.671 3.892 -0.221 RESID 18 (V): C 178.014 178.014 177.855 0.159 RESID 18 (V): CA 66.150 66.150 66.353 -0.203 RESID 18 (V): CB 31.615 31.615 31.567 0.048 RESID 18 (V): H 8.115 8.115 8.179 -0.064 RESID 19 (Q): N 120.652 120.652 119.940 0.712 RESID 19 (Q): HA 3.250 3.250 3.553 -0.303 RESID 19 (Q): C 177.581 177.581 178.087 -0.506 RESID 19 (Q): CA 59.410 59.410 59.304 0.106 RESID 19 (Q): CB 28.150 28.150 28.020 0.130 RESID 19 (Q): H 8.293 8.293 7.762 0.531 RESID 20 (E): N 118.756 118.756 118.912 -0.156 RESID 20 (E): HA 3.927 3.927 3.995 -0.068 RESID 20 (E): C 178.783 178.783 179.539 -0.756 RESID 20 (E): CA 58.953 58.953 59.247 -0.294 RESID 20 (E): CB 29.061 29.061 29.349 -0.287 RESID 20 (E): H 7.929 7.929 7.873 0.056 RESID 21 (R): N 118.499 118.499 119.223 -0.724 RESID 21 (R): HA 4.080 4.080 4.079 0.001 RESID 21 (R): C 178.615 178.615 178.619 -0.004 RESID 21 (R): CA 58.730 58.730 59.322 -0.591 RESID 21 (R): CB 29.846 29.846 30.265 -0.419 RESID 21 (R): H 7.664 7.664 7.778 -0.114 RESID 22 (A): N 122.068 122.068 122.276 -0.208 RESID 22 (A): HA 4.389 4.389 4.262 0.127 RESID 22 (A): C 178.903 178.903 179.491 -0.588 RESID 22 (A): CA 55.271 55.271 55.352 -0.081 RESID 22 (A): CB 17.817 17.817 18.682 -0.865 RESID 22 (A): H 8.276 8.276 8.200 0.076 RESID 23 (K): N 116.347 116.347 116.441 -0.094 RESID 23 (K): HA 4.172 4.172 4.308 -0.136 RESID 23 (K): C 177.773 177.773 177.893 -0.120 RESID 23 (K): CA 58.686 58.686 58.987 -0.301 RESID 23 (K): CB 32.287 32.287 32.408 -0.121 RESID 23 (K): H 8.156 8.156 8.029 0.127 RESID 24 (H): N 116.403 116.403 117.398 -0.995 RESID 24 (H): HA 4.420 4.420 4.434 -0.014 RESID 24 (H): CA 57.931 57.931 58.712 -0.781 RESID 24 (H): CB 30.724 30.724 30.199 0.525 RESID 24 (H): H 7.588 7.588 7.600 -0.012 RESID 25 (N): HA 4.568 4.568 4.518 0.050 RESID 25 (N): C 173.902 173.902 174.591 -0.689 RESID 25 (N): CA 54.153 54.153 54.279 -0.126 RESID 25 (N): CB 41.028 41.028 40.113 0.915 RESID 26 (Y): N 118.565 118.565 118.016 0.549 RESID 26 (Y): HA 4.996 4.996 4.857 0.139 RESID 26 (Y): CA 55.793 55.793 55.129 0.664 RESID 26 (Y): CB 39.387 39.387 39.979 -0.592 RESID 26 (Y): H 8.039 8.039 7.959 0.080 RESID 27 (P): HA 4.442 4.442 4.486 -0.044 RESID 27 (P): C 177.193 177.193 178.191 -0.998 RESID 27 (P): CA 62.903 62.903 63.370 -0.467 RESID 27 (P): CB 32.278 32.278 32.562 -0.284 RESID 28 (G): N 110.089 110.089 110.004 0.085 RESID 28 (G): CA 46.992 46.992 45.993 0.999 RESID 28 (G): H 8.567 8.567 8.803 -0.236 RESID 29 (R): HA 4.227 4.227 4.032 0.195 RESID 29 (R): CA 56.887 56.887 58.186 -1.299 RESID 29 (R): CB 28.870 28.870 30.048 -1.178 RESID 30 (Y): HA 4.716 4.716 4.501 0.215 RESID 30 (Y): C 173.493 173.493 175.199 -1.706 RESID 30 (Y): CA 63.528 63.528 59.447 4.081 RESID 30 (Y): CB 39.452 39.452 39.169 0.283 RESID 31 (I): N 118.868 118.868 118.680 0.188 RESID 31 (I): HA 5.093 5.093 4.546 0.547 RESID 31 (I): C 175.128 175.128 175.348 -0.220 RESID 31 (I): CA 59.646 59.646 60.588 -0.942 RESID 31 (I): CB 40.302 40.302 38.589 1.713 RESID 31 (I): H 7.719 7.719 7.396 0.323 RESID 32 (R): N 125.353 125.353 127.806 -2.453 RESID 32 (R): HA 4.916 4.916 4.768 0.148 RESID 32 (R): C 174.431 174.431 174.607 -0.176 RESID 32 (R): CA 53.599 53.599 53.354 0.245 RESID 32 (R): CB 34.801 34.801 34.340 0.461 RESID 32 (R): H 9.246 9.246 9.075 0.171 RESID 33 (T): N 116.017 116.017 114.571 1.446 RESID 33 (T): HA 5.167 5.167 4.998 0.169 RESID 33 (T): C 173.325 173.325 173.415 -0.090 RESID 33 (T): CA 61.031 61.031 60.194 0.837 RESID 33 (T): CB 70.351 70.351 71.166 -0.815 RESID 33 (T): H 8.568 8.568 8.406 0.162 RESID 34 (A): N 126.429 126.429 127.120 -0.691 RESID 34 (A): HA 4.844 4.844 4.714 0.130 RESID 34 (A): C 175.898 175.898 176.556 -0.658 RESID 34 (A): CA 50.522 50.522 51.181 -0.659 RESID 34 (A): CB 19.981 19.981 20.581 -0.600 RESID 34 (A): H 8.729 8.729 8.532 0.197 RESID 35 (T): N 116.630 116.630 117.718 -1.088 RESID 35 (T): HA 4.578 4.578 4.972 -0.394 RESID 35 (T): C 173.373 173.373 174.476 -1.103 RESID 35 (T): CA 61.683 61.683 62.119 -0.436 RESID 35 (T): CB 70.732 70.732 69.173 1.559 RESID 35 (T): H 10.129 10.129 8.197 1.932 RESID 36 (S): N 113.402 113.402 115.037 -1.635 RESID 36 (S): HA 4.836 4.836 4.854 -0.018 RESID 36 (S): C 174.458 174.458 174.673 -0.215 RESID 36 (S): CA 56.524 56.524 56.858 -0.334 RESID 36 (S): CB 66.884 66.884 66.418 0.466 RESID 36 (S): H 7.632 7.632 7.699 -0.067 RESID 37 (S): N 116.371 116.371 118.042 -1.671 RESID 37 (S): HA 4.069 4.069 4.137 -0.068 RESID 37 (S): C 176.403 176.403 176.378 0.025 RESID 37 (S): CA 61.535 61.535 62.059 -0.524 RESID 37 (S): CB 62.527 62.527 63.109 -0.582 RESID 37 (S): H 8.898 8.898 8.683 0.215 RESID 38 (Q): N 121.235 121.235 122.173 -0.938 RESID 38 (Q): HA 3.878 3.878 4.041 -0.163 RESID 38 (Q): C 177.533 177.533 178.045 -0.512 RESID 38 (Q): CA 58.904 58.904 59.433 -0.529 RESID 38 (Q): CB 27.762 27.762 27.806 -0.044 RESID 38 (Q): H 8.360 8.360 8.608 -0.248 RESID 39 (D): N 118.782 118.782 120.526 -1.744 RESID 39 (D): HA 4.388 4.388 4.376 0.012 RESID 39 (D): C 178.158 178.158 178.763 -0.605 RESID 39 (D): CA 57.465 57.465 57.574 -0.109 RESID 39 (D): CB 41.077 41.077 40.350 0.727 RESID 39 (D): H 7.819 7.819 7.816 0.003 RESID 40 (I): N 117.989 117.989 120.595 -2.606 RESID 40 (I): HA 3.554 3.554 3.691 -0.137 RESID 40 (I): C 176.908 176.908 177.982 -1.074 RESID 40 (I): CA 64.315 64.315 65.528 -1.213 RESID 40 (I): CB 36.541 36.541 38.001 -1.460 RESID 40 (I): H 7.463 7.463 7.734 -0.271 RESID 41 (R): N 119.009 119.009 118.242 0.767 RESID 41 (R): HA 3.852 3.852 3.861 -0.009 RESID 41 (R): C 178.951 178.951 178.402 0.549 RESID 41 (R): CA 60.212 60.212 60.119 0.093 RESID 41 (R): CB 29.311 29.311 29.923 -0.612 RESID 41 (R): H 7.906 7.906 8.092 -0.186 RESID 42 (D): N 120.482 120.482 119.757 0.725 RESID 42 (D): HA 4.394 4.394 4.411 -0.017 RESID 42 (D): C 179.216 179.216 178.616 0.600 RESID 42 (D): CA 57.542 57.542 57.281 0.261 RESID 42 (D): CB 40.597 40.597 40.723 -0.126 RESID 42 (D): H 8.344 8.344 7.729 0.615 RESID 43 (I): N 122.521 122.521 120.140 2.381 RESID 43 (I): HA 3.524 3.524 3.688 -0.164 RESID 43 (I): C 176.282 176.282 178.101 -1.819 RESID 43 (I): CA 65.488 65.488 65.321 0.167 RESID 43 (I): CB 38.049 38.049 38.234 -0.185 RESID 43 (I): H 8.519 8.519 7.802 0.717 RESID 44 (I): N 120.597 120.597 120.349 0.248 RESID 44 (I): HA 3.554 3.554 3.455 0.099 RESID 44 (I): C 177.941 177.941 177.879 0.062 RESID 44 (I): CA 64.518 64.518 65.365 -0.847 RESID 44 (I): CB 36.409 36.409 37.269 -0.860 RESID 44 (I): H 8.185 8.185 8.043 0.142 RESID 45 (K): N 118.708 118.708 119.258 -0.550 RESID 45 (K): HA 3.960 3.960 3.875 0.085 RESID 45 (K): C 178.855 178.855 179.187 -0.332 RESID 45 (K): CA 59.597 59.597 60.058 -0.461 RESID 45 (K): CB 32.085 32.085 31.973 0.112 RESID 45 (K): H 7.923 7.923 8.152 -0.229 RESID 46 (S): N 113.741 113.741 113.942 -0.201 RESID 46 (S): HA 4.377 4.377 4.316 0.061 RESID 46 (S): C 175.729 175.729 176.456 -0.727 RESID 46 (S): CA 60.566 60.566 60.735 -0.169 RESID 46 (S): CB 63.479 63.479 62.846 0.633 RESID 46 (S): H 7.921 7.921 7.595 0.326 RESID 47 (M): N 119.745 119.745 119.848 -0.103 RESID 47 (M): HA 4.607 4.607 4.272 0.335 RESID 47 (M): C 177.557 177.557 177.622 -0.065 RESID 47 (M): CA 55.646 55.646 56.681 -1.035 RESID 47 (M): CB 32.363 32.363 32.131 0.232 RESID 47 (M): H 7.855 7.855 7.694 0.161 RESID 48 (K): N 120.595 120.595 117.078 3.517 RESID 48 (K): HA 4.077 4.077 4.045 0.032 RESID 48 (K): C 176.860 176.860 178.084 -1.224 RESID 48 (K): CA 58.000 58.000 58.529 -0.529 RESID 48 (K): CB 32.278 32.278 32.483 -0.206 RESID 48 (K): H 7.682 7.682 7.793 -0.111 RESID 49 (D): N 118.386 118.386 116.206 2.180 RESID 49 (D): HA 4.593 4.593 4.544 0.049 RESID 49 (D): C 175.417 175.417 176.629 -1.212 RESID 49 (D): CA 55.131 55.131 55.699 -0.568 RESID 49 (D): CB 40.784 40.784 41.331 -0.547 RESID 49 (D): H 8.314 8.314 8.037 0.277 RESID 50 (N): N 115.136 115.136 118.273 -3.137 RESID 50 (N): HA 4.724 4.724 4.770 -0.046 RESID 50 (N): CA 53.047 53.047 53.830 -0.783 RESID 50 (N): CB 39.933 39.933 39.346 0.587 RESID 50 (N): H 7.794 7.794 7.896 -0.102 RESID 51 (G): C 174.359 174.359 173.436 0.923 RESID 51 (G): CA 45.950 45.950 44.249 1.700 RESID 52 (K): N 122.683 122.683 120.856 1.827 RESID 52 (K): HA 4.561 4.561 4.794 -0.233 RESID 52 (K): CA 54.153 54.153 53.196 0.957 RESID 52 (K): CB 32.278 32.278 33.076 -0.798 RESID 52 (K): H 8.035 8.035 7.660 0.375 RESID 53 (P): HA 5.083 5.083 5.591 -0.508 RESID 53 (P): C 175.345 175.345 176.248 -0.903 RESID 53 (P): CA 62.405 62.405 62.392 0.013 RESID 53 (P): CB 33.069 33.069 32.849 0.221 RESID 54 (L): N 118.103 118.103 118.387 -0.284 RESID 54 (L): HA 4.970 4.970 4.930 0.040 RESID 54 (L): C 174.383 174.383 174.943 -0.560 RESID 54 (L): CA 54.011 54.011 54.768 -0.757 RESID 54 (L): CB 47.981 47.981 47.098 0.883 RESID 54 (L): H 8.138 8.138 8.365 -0.227 RESID 55 (V): N 124.786 124.786 121.881 2.905 RESID 55 (V): HA 4.407 4.407 4.378 0.029 RESID 55 (V): C 173.469 173.469 173.942 -0.473 RESID 55 (V): CA 61.163 61.163 61.261 -0.098 RESID 55 (V): CB 32.868 32.868 33.337 -0.469 RESID 55 (V): H 8.877 8.877 8.312 0.565 RESID 56 (V): N 126.202 126.202 127.626 -1.424 RESID 56 (V): HA 4.705 4.705 4.641 0.064 RESID 56 (V): C 174.143 174.143 174.988 -0.845 RESID 56 (V): CA 59.298 59.298 60.792 -1.494 RESID 56 (V): CB 33.676 33.676 32.597 1.079 RESID 56 (V): H 8.912 8.912 8.477 0.435 RESID 57 (F): N 125.409 125.409 128.312 -2.903 RESID 57 (F): HA 4.838 4.838 4.745 0.093 RESID 57 (F): C 175.225 175.225 176.110 -0.885 RESID 57 (F): CA 57.230 57.230 57.383 -0.153 RESID 57 (F): CB 39.979 39.979 39.256 0.723 RESID 57 (F): H 8.909 8.909 8.928 -0.019 RESID 58 (V): N 124.333 124.333 126.748 -2.415 RESID 58 (V): HA 4.234 4.234 4.165 0.069 RESID 58 (V): C 174.046 174.046 174.831 -0.785 RESID 58 (V): CA 62.284 62.284 62.560 -0.276 RESID 58 (V): CB 32.350 32.350 30.303 2.047 RESID 58 (V): H 8.847 8.847 8.595 0.252 RESID 59 (N): N 125.862 125.862 124.878 0.984 RESID 59 (N): HA 4.916 4.916 4.924 -0.008 RESID 59 (N): C 174.816 174.816 175.810 -0.994 RESID 59 (N): CA 52.167 52.167 51.362 0.805 RESID 59 (N): CB 38.342 38.342 40.332 -1.990 RESID 59 (N): H 8.551 8.551 7.823 0.728 RESID 60 (G): N 111.646 111.646 114.781 -3.135 RESID 60 (G): C 174.070 174.070 174.291 -0.221 RESID 60 (G): CA 45.539 45.539 45.405 0.134 RESID 60 (G): H 8.624 8.624 8.721 -0.097 RESID 61 (A): N 121.558 121.558 124.929 -3.371 RESID 61 (A): HA 4.281 4.281 4.154 0.127 RESID 61 (A): C 176.772 176.772 177.188 -0.416 RESID 61 (A): CA 52.307 52.307 52.468 -0.161 RESID 61 (A): CB 18.467 18.467 19.357 -0.890 RESID 61 (A): H 7.241 7.241 7.588 -0.347 RESID 62 (S): N 117.883 117.883 118.483 -0.600 RESID 62 (S): HA 4.559 4.559 4.506 0.053 RESID 62 (S): CA 56.879 56.879 56.810 0.069 RESID 62 (S): CB 65.213 65.213 64.464 0.749 RESID 62 (S): H 8.926 8.926 8.246 0.680 RESID 63 (Q): HA 3.939 3.939 4.077 -0.138 RESID 63 (Q): CA 58.673 58.673 58.919 -0.246 RESID 63 (Q): CB 28.029 28.029 28.371 -0.342 RESID 64 (N): HA 4.485 4.485 4.363 0.122 RESID 64 (N): C 177.028 177.028 177.358 -0.330 RESID 64 (N): CA 56.169 56.169 56.555 -0.386 RESID 64 (N): CB 38.226 38.226 38.228 -0.002 RESID 65 (D): N 121.501 121.501 120.255 1.246 RESID 65 (D): HA 4.360 4.360 4.682 -0.322 RESID 65 (D): C 177.773 177.773 178.856 -1.083 RESID 65 (D): CA 57.536 57.536 57.446 0.090 RESID 65 (D): CB 40.276 40.276 40.724 -0.448 RESID 65 (D): H 7.817 7.817 7.824 -0.007 RESID 66 (V): N 120.142 120.142 120.084 0.058 RESID 66 (V): HA 3.356 3.356 3.565 -0.209 RESID 66 (V): C 177.749 177.749 177.881 -0.132 RESID 66 (V): CA 66.871 66.871 66.556 0.315 RESID 66 (V): CB 31.330 31.330 31.117 0.213 RESID 66 (V): H 7.815 7.815 7.913 -0.098 RESID 67 (N): N 119.575 119.575 118.313 1.262 RESID 67 (N): HA 4.419 4.419 4.478 -0.059 RESID 67 (N): C 177.413 177.413 177.995 -0.582 RESID 67 (N): CA 56.299 56.299 56.260 0.039 RESID 67 (N): CB 37.746 37.746 38.059 -0.313 RESID 67 (N): H 8.359 8.359 8.338 0.021 RESID 68 (E): N 121.218 121.218 121.111 0.107 RESID 68 (E): HA 4.134 4.134 3.996 0.138 RESID 68 (E): C 178.519 178.519 178.744 -0.225 RESID 68 (E): CA 59.631 59.631 59.228 0.403 RESID 68 (E): CB 28.972 28.972 29.502 -0.530 RESID 68 (E): H 8.348 8.348 7.885 0.463 RESID 69 (F): N 119.235 119.235 121.567 -2.332 RESID 69 (F): HA 3.764 3.764 3.945 -0.181 RESID 69 (F): C 175.946 175.946 176.976 -1.030 RESID 69 (F): CA 61.755 61.755 62.153 -0.398 RESID 69 (F): CB 38.206 38.206 39.105 -0.899 RESID 69 (F): H 8.206 8.206 8.316 -0.110 RESID 70 (Q): N 116.573 116.573 117.348 -0.775 RESID 70 (Q): HA 3.292 3.292 2.854 0.438 RESID 70 (Q): C 177.941 177.941 178.411 -0.470 RESID 70 (Q): CA 59.438 59.438 59.123 0.315 RESID 70 (Q): CB 28.909 28.909 28.374 0.535 RESID 70 (Q): H 8.045 8.045 7.999 0.046 RESID 71 (N): N 118.046 118.046 117.725 0.321 RESID 71 (N): HA 4.414 4.414 4.437 -0.023 RESID 71 (N): C 178.206 178.206 177.717 0.489 RESID 71 (N): CA 55.980 55.980 55.960 0.020 RESID 71 (N): CB 38.176 38.176 38.113 0.063 RESID 71 (N): H 8.305 8.305 8.150 0.155 RESID 72 (E): N 121.444 121.444 120.124 1.320 RESID 72 (E): HA 4.019 4.019 3.945 0.074 RESID 72 (E): C 178.086 178.086 178.758 -0.672 RESID 72 (E): CA 58.742 58.742 59.010 -0.268 RESID 72 (E): CB 28.947 28.947 29.409 -0.462 RESID 72 (E): H 8.488 8.488 7.883 0.605 RESID 73 (A): N 121.841 121.841 121.694 0.147 RESID 73 (A): HA 3.644 3.644 3.953 -0.309 RESID 73 (A): C 179.576 179.576 179.061 0.515 RESID 73 (A): CA 55.743 55.743 54.952 0.791 RESID 73 (A): CB 17.209 17.209 18.251 -1.042 RESID 73 (A): H 8.524 8.524 7.843 0.681 RESID 74 (K): N 116.743 116.743 118.264 -1.521 RESID 74 (K): HA 4.202 4.202 4.113 0.089 RESID 74 (K): C 180.000 180.000 178.805 1.195 RESID 74 (K): CA 59.147 59.147 58.895 0.252 RESID 74 (K): CB 32.437 32.437 32.358 0.079 RESID 74 (K): H 7.756 7.756 7.959 -0.203 RESID 75 (K): N 120.312 120.312 117.188 3.124 RESID 75 (K): HA 4.004 4.004 4.222 -0.218 RESID 75 (K): C 178.326 178.326 177.944 0.382 RESID 75 (K): CA 59.178 59.178 58.410 0.768 RESID 75 (K): CB 32.306 32.306 32.227 0.079 RESID 75 (K): H 7.697 7.697 7.758 -0.062 RESID 76 (E): N 114.648 114.648 117.301 -2.653 RESID 76 (E): HA 4.469 4.469 4.431 0.038 RESID 76 (E): C 176.331 176.331 176.491 -0.160 RESID 76 (E): CA 55.132 55.132 55.113 0.019 RESID 76 (E): CB 29.889 29.889 29.256 0.632 RESID 76 (E): H 7.865 7.865 7.542 0.323 RESID 77 (G): N 108.984 108.984 106.911 2.073 RESID 77 (G): C 174.672 174.672 174.662 0.010 RESID 77 (G): CA 46.469 46.469 45.329 1.140 RESID 77 (G): H 7.799 7.799 7.428 0.371 RESID 78 (V): N 122.181 122.181 121.423 0.758 RESID 78 (V): HA 4.100 4.100 4.044 0.056 RESID 78 (V): C 175.249 175.249 176.116 -0.867 RESID 78 (V): CA 61.784 61.784 62.158 -0.374 RESID 78 (V): CB 33.569 33.569 31.388 2.181 RESID 78 (V): H 8.365 8.365 7.725 0.640 RESID 79 (S): N 123.710 123.710 123.454 0.256 RESID 79 (S): HA 4.514 4.514 4.611 -0.097 RESID 79 (S): C 172.844 172.844 173.126 -0.282 RESID 79 (S): CA 58.149 58.149 58.685 -0.536 RESID 79 (S): CB 63.880 63.880 64.026 -0.146 RESID 79 (S): H 8.648 8.648 8.140 0.508 RESID 80 (Y): N 119.009 119.009 119.866 -0.857 RESID 80 (Y): HA 5.876 5.876 5.624 0.252 RESID 80 (Y): C 172.772 172.772 174.434 -1.662 RESID 80 (Y): CA 55.520 55.520 55.972 -0.452 RESID 80 (Y): CB 41.612 41.612 42.319 -0.707 RESID 80 (Y): H 7.969 7.969 8.072 -0.103 RESID 81 (D): N 120.595 120.595 124.400 -3.805 RESID 81 (D): HA 4.916 4.916 4.991 -0.075 RESID 81 (D): C 173.998 173.998 175.075 -1.077 RESID 81 (D): CA 52.537 52.537 53.626 -1.089 RESID 81 (D): CB 44.729 44.729 43.292 1.437 RESID 81 (D): H 8.564 8.564 8.817 -0.253 RESID 82 (V): N 121.048 121.048 124.786 -3.738 RESID 82 (V): HA 4.815 4.815 4.275 0.540 RESID 82 (V): C 174.527 174.527 175.149 -0.622 RESID 82 (V): CA 61.454 61.454 62.105 -0.651 RESID 82 (V): CB 34.085 34.085 31.616 2.469 RESID 82 (V): H 8.632 8.632 8.758 -0.126 RESID 83 (L): N 131.572 131.572 131.234 0.338 RESID 83 (L): HA 4.621 4.621 4.691 -0.070 RESID 83 (L): C 172.484 172.484 174.671 -2.187 RESID 83 (L): CA 53.568 53.568 53.956 -0.388 RESID 83 (L): CB 44.551 44.551 43.712 0.839 RESID 83 (L): H 9.160 9.160 8.884 0.276 RESID 84 (K): N 126.882 126.882 128.306 -1.424 RESID 84 (K): HA 5.431 5.431 5.192 0.239 RESID 84 (K): C 175.609 175.609 175.569 0.040 RESID 84 (K): CA 54.252 54.252 55.591 -1.339 RESID 84 (K): CB 34.035 34.035 33.292 0.743 RESID 84 (K): H 8.618 8.618 8.700 -0.082 RESID 85 (S): N 116.290 116.290 119.225 -2.935 RESID 85 (S): HA 4.697 4.697 4.819 -0.122 RESID 85 (S): C 174.046 174.046 172.650 1.396 RESID 85 (S): CA 57.502 57.502 57.565 -0.063 RESID 85 (S): CB 64.030 64.030 66.402 -2.372 RESID 85 (S): H 7.909 7.909 8.256 -0.347 RESID 86 (T): N 115.497 115.497 113.287 2.210 RESID 86 (T): HA 4.349 4.349 4.620 -0.271 RESID 86 (T): C 172.147 172.147 173.126 -0.979 RESID 86 (T): CA 61.225 61.225 61.115 0.110 RESID 86 (T): CB 68.857 68.857 69.235 -0.378 RESID 86 (T): H 8.782 8.782 8.454 0.328 RESID 87 (D): N 124.446 124.446 125.711 -1.265 RESID 87 (D): HA 5.172 5.172 4.894 0.278 RESID 87 (D): CA 50.526 50.526 52.137 -1.611 RESID 87 (D): CB 42.355 42.355 43.897 -1.542 RESID 87 (D): H 8.731 8.731 8.281 0.450 RESID 88 (P): HA 4.082 4.082 4.352 -0.270 RESID 88 (P): C 178.759 178.759 177.934 0.825 RESID 88 (P): CA 64.996 64.996 65.177 -0.181 RESID 88 (P): CB 32.253 32.253 32.419 -0.166 RESID 89 (E): N 119.745 119.745 119.072 0.673 RESID 89 (E): HA 4.168 4.168 4.228 -0.060 RESID 89 (E): C 178.446 178.446 178.782 -0.336 RESID 89 (E): CA 58.996 58.996 59.063 -0.068 RESID 89 (E): CB 28.433 28.433 28.770 -0.337 RESID 89 (E): H 8.098 8.098 8.698 -0.600 RESID 90 (E): N 122.691 122.691 120.505 2.186 RESID 90 (E): HA 4.051 4.051 4.320 -0.269 RESID 90 (E): C 178.711 178.711 178.836 -0.125 RESID 90 (E): CA 59.006 59.006 58.762 0.244 RESID 90 (E): CB 29.674 29.674 29.547 0.127 RESID 90 (E): H 7.385 7.385 8.396 -1.011 RESID 91 (L): N 116.573 116.573 118.666 -2.093 RESID 91 (L): HA 3.869 3.869 4.000 -0.131 RESID 91 (L): C 177.845 177.845 178.917 -1.072 RESID 91 (L): CA 58.367 58.367 58.283 0.084 RESID 91 (L): CB 43.623 43.623 41.803 1.820 RESID 91 (L): H 8.193 8.193 7.776 0.417 RESID 92 (T): N 114.081 114.081 113.725 0.356 RESID 92 (T): HA 3.730 3.730 4.050 -0.320 RESID 92 (T): C 178.158 178.158 176.793 1.365 RESID 92 (T): CA 67.738 67.738 67.073 0.665 RESID 92 (T): CB 68.875 68.875 68.502 0.373 RESID 92 (T): H 8.049 8.049 8.149 -0.100 RESID 93 (Q): N 120.734 120.734 120.488 0.246 RESID 93 (Q): HA 4.023 4.023 4.089 -0.066 RESID 93 (Q): C 178.374 178.374 178.362 0.012 RESID 93 (Q): CA 59.177 59.177 58.987 0.190 RESID 93 (Q): CB 27.867 27.867 28.206 -0.339 RESID 93 (Q): H 8.193 8.193 7.755 0.438 RESID 94 (R): N 118.386 118.386 119.931 -1.545 RESID 94 (R): HA 4.143 4.143 4.360 -0.217 RESID 94 (R): C 179.985 179.985 179.009 0.976 RESID 94 (R): CA 57.787 57.787 57.699 0.088 RESID 94 (R): CB 29.483 29.483 29.645 -0.162 RESID 94 (R): H 8.438 8.438 7.979 0.459 RESID 95 (V): N 121.388 121.388 120.011 1.377 RESID 95 (V): HA 3.359 3.359 3.560 -0.201 RESID 95 (V): C 176.547 176.547 177.619 -1.072 RESID 95 (V): CA 67.427 67.427 66.961 0.466 RESID 95 (V): CB 31.740 31.740 31.588 0.152 RESID 95 (V): H 8.262 8.262 8.266 -0.004 RESID 96 (R): N 118.714 118.714 118.133 0.581 RESID 96 (R): HA 4.012 4.012 4.207 -0.195 RESID 96 (R): C 179.144 179.144 178.936 0.208 RESID 96 (R): CA 59.666 59.666 59.256 0.410 RESID 96 (R): CB 30.177 30.177 29.919 0.258 RESID 96 (R): H 7.930 7.930 8.110 -0.180 RESID 97 (E): N 118.159 118.159 119.887 -1.728 RESID 97 (E): HA 3.998 3.998 4.125 -0.127 RESID 97 (E): C 178.519 178.519 178.011 0.508 RESID 97 (E): CA 59.064 59.064 58.727 0.336 RESID 97 (E): CB 29.591 29.591 29.105 0.486 RESID 97 (E): H 8.258 8.258 8.285 -0.027 RESID 98 (F): N 121.048 121.048 122.107 -1.059 RESID 98 (F): HA 4.153 4.153 4.122 0.031 RESID 98 (F): C 177.148 177.148 176.695 0.453 RESID 98 (F): CA 61.212 61.212 61.570 -0.358 RESID 98 (F): CB 39.860 39.860 39.429 0.431 RESID 98 (F): H 8.152 8.152 7.877 0.275 RESID 99 (L): N 117.083 117.083 117.466 -0.383 RESID 99 (L): HA 3.754 3.754 3.733 0.021 RESID 99 (L): C 178.470 178.470 178.505 -0.035 RESID 99 (L): CA 56.290 56.290 56.703 -0.413 RESID 99 (L): CB 41.003 41.003 41.081 -0.078 RESID 99 (L): H 7.980 7.980 7.941 0.039 RESID 100 (K): N 120.538 120.538 117.668 2.870 RESID 100 (K): HA 4.127 4.127 4.197 -0.070 RESID 100 (K): C 178.519 178.519 178.534 -0.015 RESID 100 (K): CA 59.128 59.128 58.122 1.006 RESID 100 (K): CB 32.034 32.034 32.053 -0.019 RESID 100 (K): H 7.884 7.884 7.551 0.333 RESID 101 (T): N 111.476 111.476 113.082 -1.606 RESID 101 (T): HA 4.186 4.186 4.231 -0.045 RESID 101 (T): C 175.297 175.297 175.266 0.031 RESID 101 (T): CA 63.285 63.285 63.489 -0.204 RESID 101 (T): CB 69.257 69.257 69.430 -0.173 RESID 101 (T): H 7.854 7.854 7.538 0.316 RESID 102 (A): N 124.390 124.390 122.601 1.789 RESID 102 (A): HA 4.045 4.045 4.660 -0.615 RESID 102 (A): C 178.014 178.014 178.291 -0.277 RESID 102 (A): CA 53.472 53.472 50.829 2.643 RESID 102 (A): CB 18.606 18.606 18.581 0.025 RESID 102 (A): H 7.873 7.873 7.639 0.234 RESID 103 (G): N 105.868 105.868 108.285 -2.417 RESID 103 (G): C 174.143 174.143 174.870 -0.727 RESID 103 (G): CA 45.564 45.564 46.833 -1.269 RESID 103 (G): H 7.980 7.980 8.196 -0.216 RESID 104 (S): N 115.271 115.271 113.060 2.211 RESID 104 (S): HA 4.430 4.430 4.650 -0.220 RESID 104 (S): C 174.575 174.575 173.066 1.509 RESID 104 (S): CA 58.755 58.755 57.882 0.873 RESID 104 (S): CB 63.523 63.523 63.803 -0.280 RESID 104 (S): H 7.941 7.941 8.294 -0.353 RESID 105 (L): N 123.200 123.200 123.055 0.145 RESID 105 (L): HA 4.340 4.340 4.537 -0.197 RESID 105 (L): C 177.172 177.172 176.597 0.575 RESID 105 (L): CA 54.975 54.975 54.099 0.876 RESID 105 (L): CB 42.065 42.065 42.074 -0.009 RESID 105 (L): H 8.194 8.194 7.506 0.688 RESID 106 (E): N 120.595 120.595 124.330 -3.735 RESID 106 (E): HA 4.187 4.187 4.100 0.087 RESID 106 (E): C 173.974 173.974 176.219 -2.245 RESID 106 (E): CA 56.702 56.702 58.072 -1.370 RESID 106 (E): CB 30.185 30.185 29.908 0.277 RESID 106 (E): H 8.248 8.248 8.810 -0.562 RESID 107 (H): N 125.693 125.693 113.546 12.147 RESID 107 (H): HA 4.396 4.396 4.271 0.125 RESID 107 (H): CA 57.441 57.441 57.177 0.264 RESID 107 (H): CB 30.442 30.442 28.971 1.470 RESID 107 (H): H 7.963 7.963 8.305 -0.342 N HA C CA CB H RESID 3 (K): 0.847 -0.258 -0.460 -0.134 -1.027 0.191 RESID 4 (V): -5.559 0.740 -0.149 -1.393 1.259 -0.693 RESID 5 (L): 2.349 -0.072 -1.483 -0.251 -0.930 0.061 RESID 6 (L): -0.677 0.159 -1.120 -0.157 1.626 0.177 RESID 7 (V): -1.741 0.432 -0.811 -0.718 1.105 0.506 RESID 8 (I): -2.521 0.203 -0.084 -0.694 1.942 0.016 RESID 9 (S): -3.573 -0.026 1.107 0.074 0.267 0.011 RESID 10 (T): -4.843 0.057 -0.648 -1.004 -0.317 -0.606 RESID 11 (D): -2.366 0.099 ----- -1.153 1.084 0.200 RESID 12 (T): ----- 0.062 0.649 -1.963 -0.436 ----- RESID 13 (N): 2.221 0.065 0.713 -0.179 0.447 0.037 RESID 14 (I): 0.243 -0.015 -0.359 1.331 -0.113 0.294 RESID 15 (I): -1.925 0.040 -1.101 -2.635 -0.623 -0.722 RESID 16 (S): 0.187 0.047 -0.211 -0.229 -0.182 -0.139 RESID 17 (S): -1.915 -0.109 -0.573 -0.222 0.089 0.161 RESID 18 (V): -1.400 -0.221 0.159 -0.203 0.048 -0.064 RESID 19 (Q): 0.712 -0.303 -0.506 0.106 0.130 0.531 RESID 20 (E): -0.156 -0.068 -0.756 -0.294 -0.287 0.056 RESID 21 (R): -0.724 0.001 -0.004 -0.591 -0.419 -0.114 RESID 22 (A): -0.208 0.127 -0.588 -0.081 -0.865 0.076 RESID 23 (K): -0.094 -0.136 -0.120 -0.301 -0.121 0.127 RESID 24 (H): -0.995 -0.014 ----- -0.781 0.525 -0.012 RESID 25 (N): ----- 0.050 -0.689 -0.126 0.915 ----- RESID 26 (Y): 0.549 0.139 ----- 0.664 -0.592 0.080 RESID 27 (P): ----- -0.044 -0.998 -0.467 -0.284 ----- RESID 28 (G): 0.085 ----- ----- 0.999 ----- -0.236 RESID 29 (R): ----- 0.195 ----- -1.299 -1.178 ----- RESID 30 (Y): ----- 0.215 -1.706 4.081 0.283 ----- RESID 31 (I): 0.188 0.547 -0.220 -0.942 1.713 0.323 RESID 32 (R): -2.453 0.148 -0.176 0.245 0.461 0.171 RESID 33 (T): 1.446 0.169 -0.090 0.837 -0.815 0.162 RESID 34 (A): -0.691 0.130 -0.658 -0.659 -0.600 0.197 RESID 35 (T): -1.088 -0.394 -1.103 -0.436 1.559 1.932 RESID 36 (S): -1.635 -0.018 -0.215 -0.334 0.466 -0.067 RESID 37 (S): -1.671 -0.068 0.025 -0.524 -0.582 0.215 RESID 38 (Q): -0.938 -0.163 -0.512 -0.529 -0.044 -0.248 RESID 39 (D): -1.744 0.012 -0.605 -0.109 0.727 0.003 RESID 40 (I): -2.606 -0.137 -1.074 -1.213 -1.460 -0.271 RESID 41 (R): 0.767 -0.009 0.549 0.093 -0.612 -0.186 RESID 42 (D): 0.725 -0.017 0.600 0.261 -0.126 0.615 RESID 43 (I): 2.381 -0.164 -1.819 0.167 -0.185 0.717 RESID 44 (I): 0.248 0.099 0.062 -0.847 -0.860 0.142 RESID 45 (K): -0.550 0.085 -0.332 -0.461 0.112 -0.229 RESID 46 (S): -0.201 0.061 -0.727 -0.169 0.633 0.326 RESID 47 (M): -0.103 0.335 -0.065 -1.035 0.232 0.161 RESID 48 (K): 3.517 0.032 -1.224 -0.529 -0.206 -0.111 RESID 49 (D): 2.180 0.049 -1.212 -0.568 -0.547 0.277 RESID 50 (N): -3.137 -0.046 ----- -0.783 0.587 -0.102 RESID 51 (G): ----- ----- 0.923 1.700 ----- ----- RESID 52 (K): 1.827 -0.233 ----- 0.957 -0.798 0.375 RESID 53 (P): ----- -0.508 -0.903 0.013 0.221 ----- RESID 54 (L): -0.284 0.040 -0.560 -0.757 0.883 -0.227 RESID 55 (V): 2.905 0.029 -0.473 -0.098 -0.469 0.565 RESID 56 (V): -1.424 0.064 -0.845 -1.494 1.079 0.435 RESID 57 (F): -2.903 0.093 -0.885 -0.153 0.723 -0.019 RESID 58 (V): -2.415 0.069 -0.785 -0.276 2.047 0.252 RESID 59 (N): 0.984 -0.008 -0.994 0.805 -1.990 0.728 RESID 60 (G): -3.135 ----- -0.221 0.134 ----- -0.097 RESID 61 (A): -3.371 0.127 -0.416 -0.161 -0.890 -0.347 RESID 62 (S): -0.600 0.053 ----- 0.069 0.749 0.680 RESID 63 (Q): ----- -0.138 ----- -0.246 -0.342 ----- RESID 64 (N): ----- 0.122 -0.330 -0.386 -0.002 ----- RESID 65 (D): 1.246 -0.322 -1.083 0.090 -0.448 -0.007 RESID 66 (V): 0.058 -0.209 -0.132 0.315 0.213 -0.098 RESID 67 (N): 1.262 -0.059 -0.582 0.039 -0.313 0.021 RESID 68 (E): 0.107 0.138 -0.225 0.403 -0.530 0.463 RESID 69 (F): -2.332 -0.181 -1.030 -0.398 -0.899 -0.110 RESID 70 (Q): -0.775 0.438 -0.470 0.315 0.535 0.046 RESID 71 (N): 0.321 -0.023 0.489 0.020 0.063 0.155 RESID 72 (E): 1.320 0.074 -0.672 -0.268 -0.462 0.605 RESID 73 (A): 0.147 -0.309 0.515 0.791 -1.042 0.681 RESID 74 (K): -1.521 0.089 1.195 0.252 0.079 -0.203 RESID 75 (K): 3.124 -0.218 0.382 0.768 0.079 -0.062 RESID 76 (E): -2.653 0.038 -0.160 0.019 0.632 0.323 RESID 77 (G): 2.073 ----- 0.010 1.140 ----- 0.371 RESID 78 (V): 0.758 0.056 -0.867 -0.374 2.181 0.640 RESID 79 (S): 0.256 -0.097 -0.282 -0.536 -0.146 0.508 RESID 80 (Y): -0.857 0.252 -1.662 -0.452 -0.707 -0.103 RESID 81 (D): -3.805 -0.075 -1.077 -1.089 1.437 -0.253 RESID 82 (V): -3.738 0.540 -0.622 -0.651 2.469 -0.126 RESID 83 (L): 0.338 -0.070 -2.187 -0.388 0.839 0.276 RESID 84 (K): -1.424 0.239 0.040 -1.339 0.743 -0.082 RESID 85 (S): -2.935 -0.122 1.396 -0.063 -2.372 -0.347 RESID 86 (T): 2.210 -0.271 -0.979 0.110 -0.378 0.328 RESID 87 (D): -1.265 0.278 ----- -1.611 -1.542 0.450 RESID 88 (P): ----- -0.270 0.825 -0.181 -0.166 ----- RESID 89 (E): 0.673 -0.060 -0.336 -0.068 -0.337 -0.600 RESID 90 (E): 2.186 -0.269 -0.125 0.244 0.127 -1.011 RESID 91 (L): -2.093 -0.131 -1.072 0.084 1.820 0.417 RESID 92 (T): 0.356 -0.320 1.365 0.665 0.373 -0.100 RESID 93 (Q): 0.246 -0.066 0.012 0.190 -0.339 0.438 RESID 94 (R): -1.545 -0.217 0.976 0.088 -0.162 0.459 RESID 95 (V): 1.377 -0.201 -1.072 0.466 0.152 -0.004 RESID 96 (R): 0.581 -0.195 0.208 0.410 0.258 -0.180 RESID 97 (E): -1.728 -0.127 0.508 0.336 0.486 -0.027 RESID 98 (F): -1.059 0.031 0.453 -0.358 0.431 0.275 RESID 99 (L): -0.383 0.021 -0.035 -0.413 -0.078 0.039 RESID 100 (K): 2.870 -0.070 -0.015 1.006 -0.019 0.333 RESID 101 (T): -1.606 -0.045 0.031 -0.204 -0.173 0.316 RESID 102 (A): 1.789 -0.615 -0.277 2.643 0.025 0.234 RESID 103 (G): -2.417 ----- -0.727 -1.269 ----- -0.216 RESID 104 (S): 2.211 -0.220 1.509 0.873 -0.280 -0.353 RESID 105 (L): 0.145 -0.197 0.575 0.876 -0.009 0.688 RESID 106 (E): -3.735 0.087 -2.245 -1.370 0.277 -0.562 RESID 107 (H): 12.147 0.125 ----- 0.264 1.470 -0.342 DATA CS_STAT_INFO N RMS: 2.301 ppm Count: 95 Average Difference: 0.351 +/- 2.286 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 100 Average Difference: 0.008 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 95 Average Difference: 0.360 +/- 0.792 ppm DATA CS_STAT_INFO CA RMS: 0.877 ppm Count: 106 Average Difference: 0.144 +/- 0.870 ppm DATA CS_STAT_INFO CB RMS: 0.868 ppm Count: 100 Average Difference: -0.083 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 95 Average Difference: -0.101 +/- 0.394 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.636 -2.629 RESID 2 (G): CA 43.762 43.762 45.030 -1.268 RESID 3 (K): N 121.714 121.714 119.755 1.959 RESID 3 (K): HA 4.759 4.759 4.951 -0.192 RESID 3 (K): C 174.575 174.575 175.230 -0.655 RESID 3 (K): CA 55.894 55.894 55.744 0.150 RESID 3 (K): CB 34.690 34.690 36.100 -1.410 RESID 3 (K): H 8.349 8.349 8.379 -0.030 RESID 4 (V): N 120.652 120.652 124.675 -4.023 RESID 4 (V): HA 5.313 5.313 4.766 0.547 RESID 4 (V): C 174.119 174.119 174.198 -0.079 RESID 4 (V): CA 60.007 60.007 60.400 -0.393 RESID 4 (V): CB 35.415 35.415 34.152 1.263 RESID 4 (V): H 8.213 8.213 8.709 -0.496 RESID 5 (L): N 129.714 129.714 127.662 2.052 RESID 5 (L): HA 4.475 4.475 4.579 -0.104 RESID 5 (L): C 173.133 173.133 174.909 -1.776 RESID 5 (L): CA 52.661 52.661 52.733 -0.072 RESID 5 (L): CB 41.799 41.799 42.420 -0.621 RESID 5 (L): H 8.400 8.400 8.147 0.253 RESID 6 (L): N 129.544 129.544 130.547 -1.003 RESID 6 (L): HA 4.557 4.557 4.539 0.018 RESID 6 (L): C 173.758 173.758 174.890 -1.132 RESID 6 (L): CA 53.528 53.528 53.526 0.001 RESID 6 (L): CB 43.517 43.517 42.132 1.385 RESID 6 (L): H 8.854 8.854 8.738 0.116 RESID 7 (V): N 126.599 126.599 128.547 -1.948 RESID 7 (V): HA 4.495 4.495 3.924 0.571 RESID 7 (V): C 174.022 174.022 174.726 -0.704 RESID 7 (V): CA 61.676 61.676 62.546 -0.870 RESID 7 (V): CB 32.228 32.228 31.005 1.223 RESID 7 (V): H 8.931 8.931 8.303 0.628 RESID 8 (I): N 126.316 126.316 128.873 -2.557 RESID 8 (I): HA 4.558 4.558 4.397 0.161 RESID 8 (I): C 174.575 174.575 174.402 0.173 RESID 8 (I): CA 59.755 59.755 60.377 -0.622 RESID 8 (I): CB 41.057 41.057 41.053 0.004 RESID 8 (I): H 8.846 8.846 8.826 0.020 RESID 9 (S): N 117.819 117.819 120.046 -2.227 RESID 9 (S): HA 4.823 4.823 4.856 -0.033 RESID 9 (S): C 175.176 175.176 174.268 0.908 RESID 9 (S): CA 56.959 56.959 56.949 0.010 RESID 9 (S): CB 65.618 65.618 66.634 -1.016 RESID 9 (S): H 8.537 8.537 8.370 0.167 RESID 10 (T): N 114.455 114.455 116.317 -1.862 RESID 10 (T): HA 4.326 4.326 4.101 0.225 RESID 10 (T): C 173.710 173.710 174.671 -0.961 RESID 10 (T): CA 62.303 62.303 64.847 -2.544 RESID 10 (T): CB 68.721 68.721 69.010 -0.289 RESID 10 (T): H 7.930 7.930 8.508 -0.578 RESID 11 (D): N 120.935 120.935 123.201 -2.266 RESID 11 (D): HA 4.965 4.965 4.630 0.335 RESID 11 (D): CA 52.772 52.772 54.555 -1.783 RESID 11 (D): CB 42.329 42.329 40.569 1.760 RESID 11 (D): H 7.713 7.713 8.261 -0.548 RESID 12 (T): HA 4.003 4.003 4.019 -0.016 RESID 12 (T): C 176.141 176.141 175.805 0.336 RESID 12 (T): CA 64.742 64.742 66.087 -1.345 RESID 12 (T): CB 68.620 68.620 69.020 -0.400 RESID 13 (N): N 121.260 121.260 120.146 1.114 RESID 13 (N): HA 4.547 4.547 4.458 0.089 RESID 13 (N): C 177.821 177.821 177.092 0.729 RESID 13 (N): CA 56.017 56.017 56.803 -0.786 RESID 13 (N): CB 38.150 38.150 37.916 0.234 RESID 13 (N): H 8.618 8.618 8.488 0.130 RESID 14 (I): N 120.595 120.595 119.904 0.691 RESID 14 (I): HA 3.924 3.924 3.844 0.080 RESID 14 (I): C 177.533 177.533 177.666 -0.133 RESID 14 (I): CA 63.172 63.172 63.044 0.128 RESID 14 (I): CB 37.182 37.182 37.121 0.061 RESID 14 (I): H 7.728 7.728 7.513 0.215 RESID 15 (I): N 118.896 118.896 120.940 -2.044 RESID 15 (I): HA 3.612 3.612 3.756 -0.144 RESID 15 (I): C 177.052 177.052 178.575 -1.523 RESID 15 (I): CA 63.429 63.429 65.851 -2.422 RESID 15 (I): CB 36.900 36.900 37.569 -0.669 RESID 15 (I): H 7.452 7.452 7.490 -0.038 RESID 16 (S): N 114.833 114.833 115.812 -0.979 RESID 16 (S): HA 4.057 4.057 4.168 -0.111 RESID 16 (S): C 176.427 176.427 176.823 -0.396 RESID 16 (S): CA 61.598 61.598 61.766 -0.168 RESID 16 (S): CB 62.681 62.681 62.472 0.209 RESID 16 (S): H 7.981 7.981 8.290 -0.309 RESID 17 (S): N 116.552 116.552 118.775 -2.223 RESID 17 (S): HA 4.250 4.250 4.204 0.046 RESID 17 (S): C 176.908 176.908 176.576 0.332 RESID 17 (S): CA 61.301 61.301 61.756 -0.455 RESID 17 (S): CB 62.948 62.948 62.988 -0.040 RESID 17 (S): H 7.732 7.732 7.519 0.213 RESID 18 (V): N 121.898 121.898 122.729 -0.831 RESID 18 (V): HA 3.671 3.671 3.713 -0.042 RESID 18 (V): C 178.014 178.014 177.854 0.160 RESID 18 (V): CA 66.150 66.150 66.353 -0.203 RESID 18 (V): CB 31.615 31.615 31.459 0.156 RESID 18 (V): H 8.115 8.115 7.972 0.143 RESID 19 (Q): N 120.652 120.652 119.901 0.751 RESID 19 (Q): HA 3.250 3.250 2.862 0.388 RESID 19 (Q): C 177.581 177.581 177.923 -0.342 RESID 19 (Q): CA 59.410 59.410 59.139 0.271 RESID 19 (Q): CB 28.150 28.150 27.896 0.254 RESID 19 (Q): H 8.293 8.293 7.857 0.436 RESID 20 (E): N 118.756 118.756 118.409 0.347 RESID 20 (E): HA 3.927 3.927 3.992 -0.065 RESID 20 (E): C 178.783 178.783 179.501 -0.718 RESID 20 (E): CA 58.953 58.953 58.988 -0.035 RESID 20 (E): CB 29.061 29.061 29.284 -0.223 RESID 20 (E): H 7.929 7.929 7.628 0.301 RESID 21 (R): N 118.499 118.499 119.427 -0.928 RESID 21 (R): HA 4.080 4.080 4.036 0.044 RESID 21 (R): C 178.615 178.615 178.649 -0.034 RESID 21 (R): CA 58.730 58.730 59.467 -0.737 RESID 21 (R): CB 29.846 29.846 30.284 -0.438 RESID 21 (R): H 7.664 7.664 7.724 -0.060 RESID 22 (A): N 122.068 122.068 122.082 -0.014 RESID 22 (A): HA 4.389 4.389 4.292 0.097 RESID 22 (A): C 178.903 178.903 179.401 -0.498 RESID 22 (A): CA 55.271 55.271 55.283 -0.012 RESID 22 (A): CB 17.817 17.817 18.662 -0.845 RESID 22 (A): H 8.276 8.276 8.212 0.064 RESID 23 (K): N 116.347 116.347 116.528 -0.181 RESID 23 (K): HA 4.172 4.172 4.291 -0.119 RESID 23 (K): C 177.773 177.773 177.349 0.424 RESID 23 (K): CA 58.686 58.686 58.687 -0.001 RESID 23 (K): CB 32.287 32.287 32.338 -0.051 RESID 23 (K): H 8.156 8.156 7.987 0.169 RESID 24 (H): N 116.403 116.403 117.743 -1.340 RESID 24 (H): HA 4.420 4.420 4.382 0.038 RESID 24 (H): CA 57.931 57.931 58.951 -1.020 RESID 24 (H): CB 30.724 30.724 30.194 0.530 RESID 24 (H): H 7.588 7.588 7.713 -0.125 RESID 25 (N): HA 4.568 4.568 4.463 0.105 RESID 25 (N): C 173.902 173.902 174.630 -0.728 RESID 25 (N): CA 54.153 54.153 53.902 0.251 RESID 25 (N): CB 41.028 41.028 39.114 1.914 RESID 26 (Y): N 118.565 118.565 119.938 -1.373 RESID 26 (Y): HA 4.996 4.996 4.908 0.088 RESID 26 (Y): CA 55.793 55.793 55.318 0.475 RESID 26 (Y): CB 39.387 39.387 38.995 0.392 RESID 26 (Y): H 8.039 8.039 8.025 0.014 RESID 27 (P): HA 4.442 4.442 4.415 0.027 RESID 27 (P): C 177.193 177.193 177.013 0.180 RESID 27 (P): CA 62.903 62.903 64.097 -1.194 RESID 27 (P): CB 32.278 32.278 32.344 -0.066 RESID 28 (G): N 110.089 110.089 106.768 3.321 RESID 28 (G): CA 46.992 46.992 44.908 2.083 RESID 28 (G): H 8.567 8.567 8.356 0.211 RESID 29 (R): HA 4.227 4.227 4.187 0.040 RESID 29 (R): CA 56.887 56.887 57.229 -0.342 RESID 29 (R): CB 28.870 28.870 30.185 -1.315 RESID 30 (Y): HA 4.716 4.716 4.522 0.194 RESID 30 (Y): C 173.493 173.493 175.641 -2.148 RESID 30 (Y): CA 63.528 63.528 58.748 4.780 RESID 30 (Y): CB 39.452 39.452 39.074 0.378 RESID 31 (I): N 118.868 118.868 118.606 0.262 RESID 31 (I): HA 5.093 5.093 4.864 0.229 RESID 31 (I): C 175.128 175.128 174.896 0.232 RESID 31 (I): CA 59.646 59.646 59.985 -0.339 RESID 31 (I): CB 40.302 40.302 39.933 0.369 RESID 31 (I): H 7.719 7.719 7.443 0.276 RESID 32 (R): N 125.353 125.353 127.015 -1.662 RESID 32 (R): HA 4.916 4.916 4.785 0.131 RESID 32 (R): C 174.431 174.431 174.251 0.180 RESID 32 (R): CA 53.599 53.599 54.594 -0.995 RESID 32 (R): CB 34.801 34.801 34.584 0.216 RESID 32 (R): H 9.246 9.246 8.865 0.381 RESID 33 (T): N 116.017 116.017 113.859 2.158 RESID 33 (T): HA 5.167 5.167 5.399 -0.232 RESID 33 (T): C 173.325 173.325 173.821 -0.496 RESID 33 (T): CA 61.031 61.031 60.067 0.964 RESID 33 (T): CB 70.351 70.351 71.219 -0.868 RESID 33 (T): H 8.568 8.568 8.344 0.224 RESID 34 (A): N 126.429 126.429 126.176 0.253 RESID 34 (A): HA 4.844 4.844 4.840 0.004 RESID 34 (A): C 175.898 175.898 176.303 -0.405 RESID 34 (A): CA 50.522 50.522 50.544 -0.022 RESID 34 (A): CB 19.981 19.981 20.853 -0.872 RESID 34 (A): H 8.729 8.729 8.328 0.401 RESID 35 (T): N 116.630 116.630 115.148 1.482 RESID 35 (T): HA 4.578 4.578 4.543 0.035 RESID 35 (T): C 173.373 173.373 173.533 -0.160 RESID 35 (T): CA 61.683 61.683 61.843 -0.160 RESID 35 (T): CB 70.732 70.732 69.062 1.670 RESID 35 (T): H 10.129 10.129 8.655 1.474 RESID 36 (S): N 113.402 113.402 113.878 -0.476 RESID 36 (S): HA 4.836 4.836 4.661 0.175 RESID 36 (S): C 174.458 174.458 173.884 0.574 RESID 36 (S): CA 56.524 56.524 57.612 -1.088 RESID 36 (S): CB 66.884 66.884 64.553 2.331 RESID 36 (S): H 7.632 7.632 7.341 0.291 RESID 37 (S): N 116.371 116.371 121.359 -4.988 RESID 37 (S): HA 4.069 4.069 4.240 -0.171 RESID 37 (S): C 176.403 176.403 176.131 0.272 RESID 37 (S): CA 61.535 61.535 60.493 1.042 RESID 37 (S): CB 62.527 62.527 63.133 -0.606 RESID 37 (S): H 8.898 8.898 8.891 0.007 RESID 38 (Q): N 121.235 121.235 120.483 0.752 RESID 38 (Q): HA 3.878 3.878 4.158 -0.280 RESID 38 (Q): C 177.533 177.533 177.947 -0.414 RESID 38 (Q): CA 58.904 58.904 58.391 0.513 RESID 38 (Q): CB 27.762 27.762 28.144 -0.382 RESID 38 (Q): H 8.360 8.360 7.903 0.457 RESID 39 (D): N 118.782 118.782 120.300 -1.518 RESID 39 (D): HA 4.388 4.388 4.455 -0.067 RESID 39 (D): C 178.158 178.158 178.663 -0.505 RESID 39 (D): CA 57.465 57.465 57.037 0.428 RESID 39 (D): CB 41.077 41.077 40.702 0.375 RESID 39 (D): H 7.819 7.819 8.258 -0.439 RESID 40 (I): N 117.989 117.989 120.906 -2.917 RESID 40 (I): HA 3.554 3.554 3.718 -0.164 RESID 40 (I): C 176.908 176.908 177.969 -1.061 RESID 40 (I): CA 64.315 64.315 64.960 -0.645 RESID 40 (I): CB 36.541 36.541 37.788 -1.247 RESID 40 (I): H 7.463 7.463 7.957 -0.494 RESID 41 (R): N 119.009 119.009 119.016 -0.007 RESID 41 (R): HA 3.852 3.852 3.954 -0.102 RESID 41 (R): C 178.951 178.951 178.716 0.235 RESID 41 (R): CA 60.212 60.212 59.409 0.803 RESID 41 (R): CB 29.311 29.311 29.326 -0.015 RESID 41 (R): H 7.906 7.906 7.887 0.019 RESID 42 (D): N 120.482 120.482 118.254 2.228 RESID 42 (D): HA 4.394 4.394 4.549 -0.155 RESID 42 (D): C 179.216 179.216 178.697 0.519 RESID 42 (D): CA 57.542 57.542 56.733 0.809 RESID 42 (D): CB 40.597 40.597 40.553 0.044 RESID 42 (D): H 8.344 8.344 7.628 0.716 RESID 43 (I): N 122.521 122.521 120.904 1.617 RESID 43 (I): HA 3.524 3.524 3.691 -0.167 RESID 43 (I): C 176.282 176.282 177.997 -1.715 RESID 43 (I): CA 65.488 65.488 65.454 0.034 RESID 43 (I): CB 38.049 38.049 38.206 -0.157 RESID 43 (I): H 8.519 8.519 7.740 0.779 RESID 44 (I): N 120.597 120.597 119.167 1.430 RESID 44 (I): HA 3.554 3.554 3.521 0.033 RESID 44 (I): C 177.941 177.941 177.957 -0.016 RESID 44 (I): CA 64.518 64.518 64.641 -0.123 RESID 44 (I): CB 36.409 36.409 37.396 -0.987 RESID 44 (I): H 8.185 8.185 8.087 0.098 RESID 45 (K): N 118.708 118.708 119.310 -0.602 RESID 45 (K): HA 3.960 3.960 3.899 0.061 RESID 45 (K): C 178.855 178.855 178.762 0.093 RESID 45 (K): CA 59.597 59.597 59.894 -0.297 RESID 45 (K): CB 32.085 32.085 32.182 -0.097 RESID 45 (K): H 7.923 7.923 7.978 -0.055 RESID 46 (S): N 113.741 113.741 115.024 -1.283 RESID 46 (S): HA 4.377 4.377 4.352 0.025 RESID 46 (S): C 175.729 175.729 176.614 -0.885 RESID 46 (S): CA 60.566 60.566 60.801 -0.235 RESID 46 (S): CB 63.479 63.479 63.067 0.412 RESID 46 (S): H 7.921 7.921 7.592 0.329 RESID 47 (M): N 119.745 119.745 118.608 1.137 RESID 47 (M): HA 4.607 4.607 4.266 0.341 RESID 47 (M): C 177.557 177.557 178.103 -0.546 RESID 47 (M): CA 55.646 55.646 56.905 -1.259 RESID 47 (M): CB 32.363 32.363 31.624 0.739 RESID 47 (M): H 7.855 7.855 8.161 -0.306 RESID 48 (K): N 120.595 120.595 118.164 2.431 RESID 48 (K): HA 4.077 4.077 4.191 -0.114 RESID 48 (K): C 176.860 176.860 177.800 -0.940 RESID 48 (K): CA 58.000 58.000 58.435 -0.435 RESID 48 (K): CB 32.278 32.278 32.274 0.004 RESID 48 (K): H 7.682 7.682 7.459 0.223 RESID 49 (D): N 118.386 118.386 118.152 0.234 RESID 49 (D): HA 4.593 4.593 4.554 0.039 RESID 49 (D): C 175.417 175.417 176.976 -1.559 RESID 49 (D): CA 55.131 55.131 56.085 -0.954 RESID 49 (D): CB 40.784 40.784 40.882 -0.098 RESID 49 (D): H 8.314 8.314 7.691 0.623 RESID 50 (N): N 115.136 115.136 116.862 -1.726 RESID 50 (N): HA 4.724 4.724 4.697 0.027 RESID 50 (N): CA 53.047 53.047 54.440 -1.393 RESID 50 (N): CB 39.933 39.933 39.834 0.099 RESID 50 (N): H 7.794 7.794 7.968 -0.174 RESID 51 (G): C 174.359 174.359 173.817 0.542 RESID 51 (G): CA 45.950 45.950 46.358 -0.408 RESID 52 (K): N 122.683 122.683 120.197 2.486 RESID 52 (K): HA 4.561 4.561 4.672 -0.111 RESID 52 (K): CA 54.153 54.153 53.113 1.040 RESID 52 (K): CB 32.278 32.278 31.605 0.673 RESID 52 (K): H 8.035 8.035 7.900 0.135 RESID 53 (P): HA 5.083 5.083 4.943 0.140 RESID 53 (P): C 175.345 175.345 175.739 -0.394 RESID 53 (P): CA 62.405 62.405 62.770 -0.365 RESID 53 (P): CB 33.069 33.069 32.368 0.701 RESID 54 (L): N 118.103 118.103 122.844 -4.741 RESID 54 (L): HA 4.970 4.970 4.942 0.028 RESID 54 (L): C 174.383 174.383 175.309 -0.926 RESID 54 (L): CA 54.011 54.011 53.533 0.478 RESID 54 (L): CB 47.981 47.981 47.175 0.806 RESID 54 (L): H 8.138 8.138 8.882 -0.744 RESID 55 (V): N 124.786 124.786 121.442 3.344 RESID 55 (V): HA 4.407 4.407 4.462 -0.055 RESID 55 (V): C 173.469 173.469 173.938 -0.469 RESID 55 (V): CA 61.163 61.163 61.175 -0.012 RESID 55 (V): CB 32.868 32.868 33.557 -0.689 RESID 55 (V): H 8.877 8.877 8.320 0.557 RESID 56 (V): N 126.202 126.202 127.731 -1.529 RESID 56 (V): HA 4.705 4.705 4.942 -0.237 RESID 56 (V): C 174.143 174.143 175.689 -1.546 RESID 56 (V): CA 59.298 59.298 60.616 -1.318 RESID 56 (V): CB 33.676 33.676 31.570 2.106 RESID 56 (V): H 8.912 8.912 8.104 0.808 RESID 57 (F): N 125.409 125.409 128.249 -2.840 RESID 57 (F): HA 4.838 4.838 4.682 0.156 RESID 57 (F): C 175.225 175.225 176.068 -0.843 RESID 57 (F): CA 57.230 57.230 57.761 -0.531 RESID 57 (F): CB 39.979 39.979 39.620 0.359 RESID 57 (F): H 8.909 8.909 9.073 -0.164 RESID 58 (V): N 124.333 124.333 126.042 -1.709 RESID 58 (V): HA 4.234 4.234 3.872 0.362 RESID 58 (V): C 174.046 174.046 174.910 -0.864 RESID 58 (V): CA 62.284 62.284 62.630 -0.346 RESID 58 (V): CB 32.350 32.350 30.477 1.873 RESID 58 (V): H 8.847 8.847 8.091 0.756 RESID 59 (N): N 125.862 125.862 125.412 0.450 RESID 59 (N): HA 4.916 4.916 4.793 0.123 RESID 59 (N): C 174.816 174.816 175.359 -0.543 RESID 59 (N): CA 52.167 52.167 52.352 -0.185 RESID 59 (N): CB 38.342 38.342 39.659 -1.317 RESID 59 (N): H 8.551 8.551 7.889 0.662 RESID 60 (G): N 111.646 111.646 111.907 -0.261 RESID 60 (G): C 174.070 174.070 173.516 0.554 RESID 60 (G): CA 45.539 45.539 45.375 0.164 RESID 60 (G): H 8.624 8.624 8.733 -0.109 RESID 61 (A): N 121.558 121.558 121.395 0.163 RESID 61 (A): HA 4.281 4.281 4.715 -0.434 RESID 61 (A): C 176.772 176.772 175.720 1.052 RESID 61 (A): CA 52.307 52.307 50.904 1.403 RESID 61 (A): CB 18.467 18.467 22.030 -3.563 RESID 61 (A): H 7.241 7.241 7.584 -0.343 RESID 62 (S): N 117.883 117.883 113.141 4.742 RESID 62 (S): HA 4.559 4.559 4.677 -0.118 RESID 62 (S): CA 56.879 56.879 57.179 -0.300 RESID 62 (S): CB 65.213 65.213 65.719 -0.506 RESID 62 (S): H 8.926 8.926 8.887 0.039 RESID 63 (Q): HA 3.939 3.939 4.057 -0.118 RESID 63 (Q): CA 58.673 58.673 59.405 -0.732 RESID 63 (Q): CB 28.029 28.029 28.374 -0.345 RESID 64 (N): HA 4.485 4.485 4.438 0.047 RESID 64 (N): C 177.028 177.028 177.187 -0.159 RESID 64 (N): CA 56.169 56.169 56.218 -0.049 RESID 64 (N): CB 38.226 38.226 37.766 0.461 RESID 65 (D): N 121.501 121.501 119.427 2.074 RESID 65 (D): HA 4.360 4.360 4.541 -0.181 RESID 65 (D): C 177.773 177.773 178.312 -0.539 RESID 65 (D): CA 57.536 57.536 56.474 1.062 RESID 65 (D): CB 40.276 40.276 40.496 -0.220 RESID 65 (D): H 7.817 7.817 7.742 0.075 RESID 66 (V): N 120.142 120.142 121.201 -1.059 RESID 66 (V): HA 3.356 3.356 3.536 -0.180 RESID 66 (V): C 177.749 177.749 177.833 -0.084 RESID 66 (V): CA 66.871 66.871 67.004 -0.133 RESID 66 (V): CB 31.330 31.330 31.492 -0.162 RESID 66 (V): H 7.815 7.815 7.924 -0.109 RESID 67 (N): N 119.575 119.575 118.171 1.404 RESID 67 (N): HA 4.419 4.419 4.681 -0.262 RESID 67 (N): C 177.413 177.413 177.934 -0.521 RESID 67 (N): CA 56.299 56.299 56.025 0.274 RESID 67 (N): CB 37.746 37.746 38.021 -0.275 RESID 67 (N): H 8.359 8.359 8.295 0.064 RESID 68 (E): N 121.218 121.218 120.161 1.057 RESID 68 (E): HA 4.134 4.134 4.078 0.056 RESID 68 (E): C 178.519 178.519 178.836 -0.317 RESID 68 (E): CA 59.631 59.631 58.559 1.072 RESID 68 (E): CB 28.972 28.972 29.094 -0.122 RESID 68 (E): H 8.348 8.348 7.606 0.742 RESID 69 (F): N 119.235 119.235 122.326 -3.091 RESID 69 (F): HA 3.764 3.764 4.117 -0.353 RESID 69 (F): C 175.946 175.946 177.139 -1.193 RESID 69 (F): CA 61.755 61.755 61.788 -0.033 RESID 69 (F): CB 38.206 38.206 39.120 -0.914 RESID 69 (F): H 8.206 8.206 8.382 -0.176 RESID 70 (Q): N 116.573 116.573 117.497 -0.924 RESID 70 (Q): HA 3.292 3.292 3.097 0.195 RESID 70 (Q): C 177.941 177.941 178.510 -0.569 RESID 70 (Q): CA 59.438 59.438 59.142 0.296 RESID 70 (Q): CB 28.909 28.909 28.474 0.435 RESID 70 (Q): H 8.045 8.045 8.160 -0.115 RESID 71 (N): N 118.046 118.046 118.282 -0.236 RESID 71 (N): HA 4.414 4.414 4.419 -0.005 RESID 71 (N): C 178.206 178.206 177.676 0.530 RESID 71 (N): CA 55.980 55.980 56.110 -0.130 RESID 71 (N): CB 38.176 38.176 38.099 0.077 RESID 71 (N): H 8.305 8.305 8.347 -0.042 RESID 72 (E): N 121.444 121.444 120.517 0.927 RESID 72 (E): HA 4.019 4.019 3.926 0.093 RESID 72 (E): C 178.086 178.086 178.703 -0.617 RESID 72 (E): CA 58.742 58.742 59.252 -0.510 RESID 72 (E): CB 28.947 28.947 29.425 -0.478 RESID 72 (E): H 8.488 8.488 8.005 0.483 RESID 73 (A): N 121.841 121.841 122.325 -0.484 RESID 73 (A): HA 3.644 3.644 3.720 -0.076 RESID 73 (A): C 179.576 179.576 179.061 0.515 RESID 73 (A): CA 55.743 55.743 55.452 0.291 RESID 73 (A): CB 17.209 17.209 18.084 -0.875 RESID 73 (A): H 8.524 8.524 7.943 0.581 RESID 74 (K): N 116.743 116.743 117.360 -0.617 RESID 74 (K): HA 4.202 4.202 4.146 0.056 RESID 74 (K): C 180.000 180.000 178.899 1.101 RESID 74 (K): CA 59.147 59.147 58.907 0.240 RESID 74 (K): CB 32.437 32.437 32.424 0.013 RESID 74 (K): H 7.756 7.756 7.829 -0.073 RESID 75 (K): N 120.312 120.312 118.083 2.229 RESID 75 (K): HA 4.004 4.004 4.270 -0.266 RESID 75 (K): C 178.326 178.326 178.392 -0.066 RESID 75 (K): CA 59.178 59.178 58.416 0.762 RESID 75 (K): CB 32.306 32.306 32.339 -0.033 RESID 75 (K): H 7.697 7.697 7.707 -0.010 RESID 76 (E): N 114.648 114.648 117.704 -3.056 RESID 76 (E): HA 4.469 4.469 4.330 0.139 RESID 76 (E): C 176.331 176.331 176.748 -0.417 RESID 76 (E): CA 55.132 55.132 55.745 -0.612 RESID 76 (E): CB 29.889 29.889 29.256 0.633 RESID 76 (E): H 7.865 7.865 7.886 -0.021 RESID 77 (G): N 108.984 108.984 107.145 1.839 RESID 77 (G): C 174.672 174.672 174.717 -0.045 RESID 77 (G): CA 46.469 46.469 45.329 1.140 RESID 77 (G): H 7.799 7.799 7.375 0.424 RESID 78 (V): N 122.181 122.181 121.203 0.978 RESID 78 (V): HA 4.100 4.100 4.297 -0.197 RESID 78 (V): C 175.249 175.249 176.323 -1.074 RESID 78 (V): CA 61.784 61.784 61.871 -0.087 RESID 78 (V): CB 33.569 33.569 31.381 2.188 RESID 78 (V): H 8.365 8.365 7.790 0.575 RESID 79 (S): N 123.710 123.710 123.824 -0.114 RESID 79 (S): HA 4.514 4.514 4.673 -0.159 RESID 79 (S): C 172.844 172.844 173.348 -0.504 RESID 79 (S): CA 58.149 58.149 59.030 -0.881 RESID 79 (S): CB 63.880 63.880 64.321 -0.441 RESID 79 (S): H 8.648 8.648 8.087 0.561 RESID 80 (Y): N 119.009 119.009 116.677 2.332 RESID 80 (Y): HA 5.876 5.876 5.487 0.389 RESID 80 (Y): C 172.772 172.772 173.872 -1.100 RESID 80 (Y): CA 55.520 55.520 56.886 -1.366 RESID 80 (Y): CB 41.612 41.612 41.233 0.379 RESID 80 (Y): H 7.969 7.969 8.176 -0.207 RESID 81 (D): N 120.595 120.595 122.398 -1.803 RESID 81 (D): HA 4.916 4.916 4.985 -0.069 RESID 81 (D): C 173.998 173.998 174.950 -0.952 RESID 81 (D): CA 52.537 52.537 53.848 -1.311 RESID 81 (D): CB 44.729 44.729 44.853 -0.124 RESID 81 (D): H 8.564 8.564 8.850 -0.286 RESID 82 (V): N 121.048 121.048 123.820 -2.772 RESID 82 (V): HA 4.815 4.815 4.110 0.705 RESID 82 (V): C 174.527 174.527 175.190 -0.663 RESID 82 (V): CA 61.454 61.454 62.356 -0.902 RESID 82 (V): CB 34.085 34.085 32.218 1.867 RESID 82 (V): H 8.632 8.632 8.608 0.024 RESID 83 (L): N 131.572 131.572 131.366 0.206 RESID 83 (L): HA 4.621 4.621 4.716 -0.095 RESID 83 (L): C 172.484 172.484 174.596 -2.112 RESID 83 (L): CA 53.568 53.568 53.861 -0.293 RESID 83 (L): CB 44.551 44.551 43.669 0.882 RESID 83 (L): H 9.160 9.160 8.748 0.412 RESID 84 (K): N 126.882 126.882 128.077 -1.195 RESID 84 (K): HA 5.431 5.431 5.021 0.410 RESID 84 (K): C 175.609 175.609 175.422 0.187 RESID 84 (K): CA 54.252 54.252 55.446 -1.194 RESID 84 (K): CB 34.035 34.035 33.246 0.789 RESID 84 (K): H 8.618 8.618 8.670 -0.052 RESID 85 (S): N 116.290 116.290 119.730 -3.440 RESID 85 (S): HA 4.697 4.697 4.842 -0.145 RESID 85 (S): C 174.046 174.046 172.712 1.334 RESID 85 (S): CA 57.502 57.502 57.806 -0.304 RESID 85 (S): CB 64.030 64.030 65.953 -1.923 RESID 85 (S): H 7.909 7.909 8.429 -0.520 RESID 86 (T): N 115.497 115.497 114.105 1.392 RESID 86 (T): HA 4.349 4.349 4.532 -0.183 RESID 86 (T): C 172.147 172.147 173.305 -1.158 RESID 86 (T): CA 61.225 61.225 61.157 0.068 RESID 86 (T): CB 68.857 68.857 68.343 0.514 RESID 86 (T): H 8.782 8.782 8.508 0.274 RESID 87 (D): N 124.446 124.446 125.292 -0.846 RESID 87 (D): HA 5.172 5.172 4.945 0.227 RESID 87 (D): CA 50.526 50.526 52.632 -2.106 RESID 87 (D): CB 42.355 42.355 44.304 -1.949 RESID 87 (D): H 8.731 8.731 8.044 0.687 RESID 88 (P): HA 4.082 4.082 4.353 -0.271 RESID 88 (P): C 178.759 178.759 177.404 1.355 RESID 88 (P): CA 64.996 64.996 65.086 -0.090 RESID 88 (P): CB 32.253 32.253 32.622 -0.369 RESID 89 (E): N 119.745 119.745 116.955 2.790 RESID 89 (E): HA 4.168 4.168 4.158 0.010 RESID 89 (E): C 178.446 178.446 178.941 -0.495 RESID 89 (E): CA 58.996 58.996 58.352 0.644 RESID 89 (E): CB 28.433 28.433 28.896 -0.463 RESID 89 (E): H 8.098 8.098 7.923 0.175 RESID 90 (E): N 122.691 122.691 122.078 0.613 RESID 90 (E): HA 4.051 4.051 4.067 -0.016 RESID 90 (E): C 178.711 178.711 178.740 -0.029 RESID 90 (E): CA 59.006 59.006 59.060 -0.055 RESID 90 (E): CB 29.674 29.674 29.442 0.233 RESID 90 (E): H 7.385 7.385 8.018 -0.632 RESID 91 (L): N 116.573 116.573 118.370 -1.797 RESID 91 (L): HA 3.869 3.869 4.020 -0.151 RESID 91 (L): C 177.845 177.845 179.291 -1.446 RESID 91 (L): CA 58.367 58.367 57.932 0.435 RESID 91 (L): CB 43.623 43.623 41.674 1.949 RESID 91 (L): H 8.193 8.193 7.914 0.279 RESID 92 (T): N 114.081 114.081 114.575 -0.494 RESID 92 (T): HA 3.730 3.730 4.086 -0.356 RESID 92 (T): C 178.158 178.158 176.729 1.429 RESID 92 (T): CA 67.738 67.738 67.065 0.673 RESID 92 (T): CB 68.875 68.875 68.535 0.340 RESID 92 (T): H 8.049 8.049 7.689 0.360 RESID 93 (Q): N 120.734 120.734 120.171 0.563 RESID 93 (Q): HA 4.023 4.023 4.126 -0.103 RESID 93 (Q): C 178.374 178.374 178.421 -0.047 RESID 93 (Q): CA 59.177 59.177 58.860 0.317 RESID 93 (Q): CB 27.867 27.867 28.216 -0.349 RESID 93 (Q): H 8.193 8.193 7.799 0.394 RESID 94 (R): N 118.386 118.386 120.055 -1.669 RESID 94 (R): HA 4.143 4.143 4.353 -0.210 RESID 94 (R): C 179.985 179.985 178.971 1.014 RESID 94 (R): CA 57.787 57.787 57.816 -0.029 RESID 94 (R): CB 29.483 29.483 29.701 -0.218 RESID 94 (R): H 8.438 8.438 7.899 0.539 RESID 95 (V): N 121.388 121.388 120.070 1.318 RESID 95 (V): HA 3.359 3.359 3.597 -0.238 RESID 95 (V): C 176.547 176.547 177.511 -0.964 RESID 95 (V): CA 67.427 67.427 66.913 0.514 RESID 95 (V): CB 31.740 31.740 31.594 0.146 RESID 95 (V): H 8.262 8.262 8.305 -0.043 RESID 96 (R): N 118.714 118.714 118.766 -0.052 RESID 96 (R): HA 4.012 4.012 4.149 -0.137 RESID 96 (R): C 179.144 179.144 178.420 0.724 RESID 96 (R): CA 59.666 59.666 59.458 0.208 RESID 96 (R): CB 30.177 30.177 29.823 0.354 RESID 96 (R): H 7.930 7.930 7.931 -0.001 RESID 97 (E): N 118.159 118.159 119.007 -0.848 RESID 97 (E): HA 3.998 3.998 4.041 -0.043 RESID 97 (E): C 178.519 178.519 178.669 -0.150 RESID 97 (E): CA 59.064 59.064 58.623 0.441 RESID 97 (E): CB 29.591 29.591 29.138 0.453 RESID 97 (E): H 8.258 8.258 8.012 0.246 RESID 98 (F): N 121.048 121.048 122.656 -1.608 RESID 98 (F): HA 4.153 4.153 4.249 -0.096 RESID 98 (F): C 177.148 177.148 176.979 0.169 RESID 98 (F): CA 61.212 61.212 61.295 -0.083 RESID 98 (F): CB 39.860 39.860 39.565 0.295 RESID 98 (F): H 8.152 8.152 7.913 0.239 RESID 99 (L): N 117.083 117.083 116.996 0.087 RESID 99 (L): HA 3.754 3.754 3.806 -0.052 RESID 99 (L): C 178.470 178.470 178.467 0.003 RESID 99 (L): CA 56.290 56.290 56.435 -0.145 RESID 99 (L): CB 41.003 41.003 40.911 0.092 RESID 99 (L): H 7.980 7.980 8.010 -0.030 RESID 100 (K): N 120.538 120.538 118.636 1.902 RESID 100 (K): HA 4.127 4.127 4.099 0.028 RESID 100 (K): C 178.519 178.519 178.545 -0.026 RESID 100 (K): CA 59.128 59.128 59.111 0.017 RESID 100 (K): CB 32.034 32.034 32.735 -0.701 RESID 100 (K): H 7.884 7.884 7.626 0.258 RESID 101 (T): N 111.476 111.476 112.512 -1.036 RESID 101 (T): HA 4.186 4.186 4.372 -0.186 RESID 101 (T): C 175.297 175.297 176.244 -0.947 RESID 101 (T): CA 63.285 63.285 64.849 -1.564 RESID 101 (T): CB 69.257 69.257 69.336 -0.079 RESID 101 (T): H 7.854 7.854 7.617 0.237 RESID 102 (A): N 124.390 124.390 123.743 0.647 RESID 102 (A): HA 4.045 4.045 4.207 -0.162 RESID 102 (A): C 178.014 178.014 178.268 -0.254 RESID 102 (A): CA 53.472 53.472 53.215 0.257 RESID 102 (A): CB 18.606 18.606 18.425 0.181 RESID 102 (A): H 7.873 7.873 7.841 0.032 RESID 103 (G): N 105.868 105.868 105.848 0.020 RESID 103 (G): C 174.143 174.143 174.437 -0.294 RESID 103 (G): CA 45.564 45.564 44.165 1.399 RESID 103 (G): H 7.980 7.980 7.645 0.335 RESID 104 (S): N 115.271 115.271 115.602 -0.331 RESID 104 (S): HA 4.430 4.430 4.551 -0.121 RESID 104 (S): C 174.575 174.575 175.107 -0.532 RESID 104 (S): CA 58.755 58.755 58.767 -0.012 RESID 104 (S): CB 63.523 63.523 63.546 -0.023 RESID 104 (S): H 7.941 7.941 7.647 0.294 RESID 105 (L): N 123.200 123.200 122.018 1.182 RESID 105 (L): HA 4.340 4.340 4.243 0.097 RESID 105 (L): C 177.172 177.172 176.973 0.199 RESID 105 (L): CA 54.975 54.975 54.657 0.318 RESID 105 (L): CB 42.065 42.065 42.255 -0.190 RESID 105 (L): H 8.194 8.194 7.612 0.582 RESID 106 (E): N 120.595 120.595 119.729 0.866 RESID 106 (E): HA 4.187 4.187 3.953 0.234 RESID 106 (E): C 173.974 173.974 175.187 -1.213 RESID 106 (E): CA 56.702 56.702 57.258 -0.556 RESID 106 (E): CB 30.185 30.185 27.582 2.603 RESID 106 (E): H 8.248 8.248 8.342 -0.094 RESID 107 (H): N 125.693 125.693 121.836 3.857 RESID 107 (H): HA 4.396 4.396 4.830 -0.434 RESID 107 (H): CA 57.441 57.441 54.638 2.803 RESID 107 (H): CB 30.442 30.442 32.439 -1.997 RESID 107 (H): H 7.963 7.963 7.858 0.105 N HA C CA CB H RESID 3 (K): 1.959 -0.192 -0.655 0.150 -1.410 -0.030 RESID 4 (V): -4.023 0.547 -0.079 -0.393 1.263 -0.496 RESID 5 (L): 2.052 -0.104 -1.776 -0.072 -0.621 0.253 RESID 6 (L): -1.003 0.018 -1.132 0.001 1.385 0.116 RESID 7 (V): -1.948 0.571 -0.704 -0.870 1.223 0.628 RESID 8 (I): -2.557 0.161 0.173 -0.622 0.004 0.020 RESID 9 (S): -2.227 -0.033 0.908 0.010 -1.016 0.167 RESID 10 (T): -1.862 0.225 -0.961 -2.544 -0.289 -0.578 RESID 11 (D): -2.266 0.335 ----- -1.783 1.760 -0.548 RESID 12 (T): ----- -0.016 0.336 -1.345 -0.400 ----- RESID 13 (N): 1.114 0.089 0.729 -0.786 0.234 0.130 RESID 14 (I): 0.691 0.080 -0.133 0.128 0.061 0.215 RESID 15 (I): -2.044 -0.144 -1.523 -2.422 -0.669 -0.038 RESID 16 (S): -0.979 -0.111 -0.396 -0.168 0.209 -0.309 RESID 17 (S): -2.223 0.046 0.332 -0.455 -0.040 0.213 RESID 18 (V): -0.831 -0.042 0.160 -0.203 0.156 0.143 RESID 19 (Q): 0.751 0.388 -0.342 0.271 0.254 0.436 RESID 20 (E): 0.347 -0.065 -0.718 -0.035 -0.223 0.301 RESID 21 (R): -0.928 0.044 -0.034 -0.737 -0.438 -0.060 RESID 22 (A): -0.014 0.097 -0.498 -0.012 -0.845 0.064 RESID 23 (K): -0.181 -0.119 0.424 -0.001 -0.051 0.169 RESID 24 (H): -1.340 0.038 ----- -1.020 0.530 -0.125 RESID 25 (N): ----- 0.105 -0.728 0.251 1.914 ----- RESID 26 (Y): -1.373 0.088 ----- 0.475 0.392 0.014 RESID 27 (P): ----- 0.027 0.180 -1.194 -0.066 ----- RESID 28 (G): 3.321 ----- ----- 2.083 ----- 0.211 RESID 29 (R): ----- 0.040 ----- -0.342 -1.315 ----- RESID 30 (Y): ----- 0.194 -2.148 4.780 0.378 ----- RESID 31 (I): 0.262 0.229 0.232 -0.339 0.369 0.276 RESID 32 (R): -1.662 0.131 0.180 -0.995 0.216 0.381 RESID 33 (T): 2.158 -0.232 -0.496 0.964 -0.868 0.224 RESID 34 (A): 0.253 0.004 -0.405 -0.022 -0.872 0.401 RESID 35 (T): 1.482 0.035 -0.160 -0.160 1.670 1.474 RESID 36 (S): -0.476 0.175 0.574 -1.088 2.331 0.291 RESID 37 (S): -4.988 -0.171 0.272 1.042 -0.606 0.007 RESID 38 (Q): 0.752 -0.280 -0.414 0.513 -0.382 0.457 RESID 39 (D): -1.518 -0.067 -0.505 0.428 0.375 -0.439 RESID 40 (I): -2.917 -0.164 -1.061 -0.645 -1.247 -0.494 RESID 41 (R): -0.007 -0.102 0.235 0.803 -0.015 0.019 RESID 42 (D): 2.228 -0.155 0.519 0.809 0.044 0.716 RESID 43 (I): 1.617 -0.167 -1.715 0.034 -0.157 0.779 RESID 44 (I): 1.430 0.033 -0.016 -0.123 -0.987 0.098 RESID 45 (K): -0.602 0.061 0.093 -0.297 -0.097 -0.055 RESID 46 (S): -1.283 0.025 -0.885 -0.235 0.412 0.329 RESID 47 (M): 1.137 0.341 -0.546 -1.259 0.739 -0.306 RESID 48 (K): 2.431 -0.114 -0.940 -0.435 0.004 0.223 RESID 49 (D): 0.234 0.039 -1.559 -0.954 -0.098 0.623 RESID 50 (N): -1.726 0.027 ----- -1.393 0.099 -0.174 RESID 51 (G): ----- ----- 0.542 -0.408 ----- ----- RESID 52 (K): 2.486 -0.111 ----- 1.040 0.673 0.135 RESID 53 (P): ----- 0.140 -0.394 -0.365 0.701 ----- RESID 54 (L): -4.741 0.028 -0.926 0.478 0.806 -0.744 RESID 55 (V): 3.344 -0.055 -0.469 -0.012 -0.689 0.557 RESID 56 (V): -1.529 -0.237 -1.546 -1.318 2.106 0.808 RESID 57 (F): -2.840 0.156 -0.843 -0.531 0.359 -0.164 RESID 58 (V): -1.709 0.362 -0.864 -0.346 1.873 0.756 RESID 59 (N): 0.450 0.123 -0.543 -0.185 -1.317 0.662 RESID 60 (G): -0.261 ----- 0.554 0.164 ----- -0.109 RESID 61 (A): 0.163 -0.434 1.052 1.403 -3.563 -0.343 RESID 62 (S): 4.742 -0.118 ----- -0.300 -0.506 0.039 RESID 63 (Q): ----- -0.118 ----- -0.732 -0.345 ----- RESID 64 (N): ----- 0.047 -0.159 -0.049 0.461 ----- RESID 65 (D): 2.074 -0.181 -0.539 1.062 -0.220 0.075 RESID 66 (V): -1.059 -0.180 -0.084 -0.133 -0.162 -0.109 RESID 67 (N): 1.404 -0.262 -0.521 0.274 -0.275 0.064 RESID 68 (E): 1.057 0.056 -0.317 1.072 -0.122 0.742 RESID 69 (F): -3.091 -0.353 -1.193 -0.033 -0.914 -0.176 RESID 70 (Q): -0.924 0.195 -0.569 0.296 0.435 -0.115 RESID 71 (N): -0.236 -0.005 0.530 -0.130 0.077 -0.042 RESID 72 (E): 0.927 0.093 -0.617 -0.510 -0.478 0.483 RESID 73 (A): -0.484 -0.076 0.515 0.291 -0.875 0.581 RESID 74 (K): -0.617 0.056 1.101 0.240 0.013 -0.073 RESID 75 (K): 2.229 -0.266 -0.066 0.762 -0.033 -0.010 RESID 76 (E): -3.056 0.139 -0.417 -0.612 0.633 -0.021 RESID 77 (G): 1.839 ----- -0.045 1.140 ----- 0.424 RESID 78 (V): 0.978 -0.197 -1.074 -0.087 2.188 0.575 RESID 79 (S): -0.114 -0.159 -0.504 -0.881 -0.441 0.561 RESID 80 (Y): 2.332 0.389 -1.100 -1.366 0.379 -0.207 RESID 81 (D): -1.803 -0.069 -0.952 -1.311 -0.124 -0.286 RESID 82 (V): -2.772 0.705 -0.663 -0.902 1.867 0.024 RESID 83 (L): 0.206 -0.095 -2.112 -0.293 0.882 0.412 RESID 84 (K): -1.195 0.410 0.187 -1.194 0.789 -0.052 RESID 85 (S): -3.440 -0.145 1.334 -0.304 -1.923 -0.520 RESID 86 (T): 1.392 -0.183 -1.158 0.068 0.514 0.274 RESID 87 (D): -0.846 0.227 ----- -2.106 -1.949 0.687 RESID 88 (P): ----- -0.271 1.355 -0.090 -0.369 ----- RESID 89 (E): 2.790 0.010 -0.495 0.644 -0.463 0.175 RESID 90 (E): 0.613 -0.016 -0.029 -0.055 0.233 -0.632 RESID 91 (L): -1.797 -0.151 -1.446 0.435 1.949 0.279 RESID 92 (T): -0.494 -0.356 1.429 0.673 0.340 0.360 RESID 93 (Q): 0.563 -0.103 -0.047 0.317 -0.349 0.394 RESID 94 (R): -1.669 -0.210 1.014 -0.029 -0.218 0.539 RESID 95 (V): 1.318 -0.238 -0.964 0.514 0.146 -0.043 RESID 96 (R): -0.052 -0.137 0.724 0.208 0.354 -0.001 RESID 97 (E): -0.848 -0.043 -0.150 0.441 0.453 0.246 RESID 98 (F): -1.608 -0.096 0.169 -0.083 0.295 0.239 RESID 99 (L): 0.087 -0.052 0.003 -0.145 0.092 -0.030 RESID 100 (K): 1.902 0.028 -0.026 0.017 -0.701 0.258 RESID 101 (T): -1.036 -0.186 -0.947 -1.564 -0.079 0.237 RESID 102 (A): 0.647 -0.162 -0.254 0.257 0.181 0.032 RESID 103 (G): 0.020 ----- -0.294 1.399 ----- 0.335 RESID 104 (S): -0.331 -0.121 -0.532 -0.012 -0.023 0.294 RESID 105 (L): 1.182 0.097 0.199 0.318 -0.190 0.582 RESID 106 (E): 0.866 0.234 -1.213 -0.556 2.603 -0.094 RESID 107 (H): 3.857 -0.434 ----- 2.803 -1.997 0.105 DATA CS_STAT_INFO N RMS: 1.879 ppm Count: 95 Average Difference: 0.167 +/- 1.882 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 100 Average Difference: 0.004 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 95 Average Difference: 0.328 +/- 0.789 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 106 Average Difference: 0.111 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 100 Average Difference: -0.064 +/- 0.978 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 95 Average Difference: -0.146 +/- 0.369 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 173.035 -3.028 RESID 2 (G): CA 43.762 43.762 45.053 -1.291 RESID 3 (K): N 121.714 121.714 120.752 0.962 RESID 3 (K): HA 4.759 4.759 5.081 -0.322 RESID 3 (K): C 174.575 174.575 175.091 -0.516 RESID 3 (K): CA 55.894 55.894 55.800 0.094 RESID 3 (K): CB 34.690 34.690 35.418 -0.728 RESID 3 (K): H 8.349 8.349 8.077 0.272 RESID 4 (V): N 120.652 120.652 125.441 -4.789 RESID 4 (V): HA 5.313 5.313 4.470 0.843 RESID 4 (V): C 174.119 174.119 173.644 0.475 RESID 4 (V): CA 60.007 60.007 61.927 -1.920 RESID 4 (V): CB 35.415 35.415 33.650 1.765 RESID 4 (V): H 8.213 8.213 8.975 -0.762 RESID 5 (L): N 129.714 129.714 127.823 1.891 RESID 5 (L): HA 4.475 4.475 4.622 -0.147 RESID 5 (L): C 173.133 173.133 174.760 -1.627 RESID 5 (L): CA 52.661 52.661 52.840 -0.179 RESID 5 (L): CB 41.799 41.799 42.992 -1.193 RESID 5 (L): H 8.400 8.400 8.248 0.152 RESID 6 (L): N 129.544 129.544 130.271 -0.727 RESID 6 (L): HA 4.557 4.557 4.526 0.031 RESID 6 (L): C 173.758 173.758 174.865 -1.107 RESID 6 (L): CA 53.528 53.528 53.488 0.040 RESID 6 (L): CB 43.517 43.517 42.397 1.120 RESID 6 (L): H 8.854 8.854 8.949 -0.095 RESID 7 (V): N 126.599 126.599 128.410 -1.811 RESID 7 (V): HA 4.495 4.495 4.064 0.431 RESID 7 (V): C 174.022 174.022 174.691 -0.669 RESID 7 (V): CA 61.676 61.676 62.451 -0.775 RESID 7 (V): CB 32.228 32.228 31.196 1.032 RESID 7 (V): H 8.931 8.931 8.480 0.451 RESID 8 (I): N 126.316 126.316 129.495 -3.179 RESID 8 (I): HA 4.558 4.558 4.351 0.207 RESID 8 (I): C 174.575 174.575 174.461 0.114 RESID 8 (I): CA 59.755 59.755 60.610 -0.855 RESID 8 (I): CB 41.057 41.057 39.789 1.268 RESID 8 (I): H 8.846 8.846 8.903 -0.057 RESID 9 (S): N 117.819 117.819 121.377 -3.558 RESID 9 (S): HA 4.823 4.823 4.970 -0.147 RESID 9 (S): C 175.176 175.176 173.843 1.333 RESID 9 (S): CA 56.959 56.959 57.356 -0.397 RESID 9 (S): CB 65.618 65.618 66.868 -1.250 RESID 9 (S): H 8.537 8.537 8.956 -0.419 RESID 10 (T): N 114.455 114.455 111.589 2.866 RESID 10 (T): HA 4.326 4.326 4.180 0.146 RESID 10 (T): C 173.710 173.710 174.170 -0.460 RESID 10 (T): CA 62.303 62.303 62.888 -0.585 RESID 10 (T): CB 68.721 68.721 69.179 -0.458 RESID 10 (T): H 7.930 7.930 8.428 -0.498 RESID 11 (D): N 120.935 120.935 123.073 -2.138 RESID 11 (D): HA 4.965 4.965 4.934 0.031 RESID 11 (D): CA 52.772 52.772 53.479 -0.707 RESID 11 (D): CB 42.329 42.329 41.214 1.115 RESID 11 (D): H 7.713 7.713 7.926 -0.213 RESID 12 (T): HA 4.003 4.003 3.952 0.051 RESID 12 (T): C 176.141 176.141 175.389 0.752 RESID 12 (T): CA 64.742 64.742 66.509 -1.767 RESID 12 (T): CB 68.620 68.620 69.031 -0.411 RESID 13 (N): N 121.260 121.260 119.753 1.507 RESID 13 (N): HA 4.547 4.547 4.509 0.038 RESID 13 (N): C 177.821 177.821 177.353 0.468 RESID 13 (N): CA 56.017 56.017 56.180 -0.163 RESID 13 (N): CB 38.150 38.150 37.623 0.527 RESID 13 (N): H 8.618 8.618 8.544 0.074 RESID 14 (I): N 120.595 120.595 120.355 0.240 RESID 14 (I): HA 3.924 3.924 3.870 0.054 RESID 14 (I): C 177.533 177.533 177.579 -0.046 RESID 14 (I): CA 63.172 63.172 62.718 0.454 RESID 14 (I): CB 37.182 37.182 37.268 -0.086 RESID 14 (I): H 7.728 7.728 7.493 0.235 RESID 15 (I): N 118.896 118.896 120.590 -1.694 RESID 15 (I): HA 3.612 3.612 3.638 -0.026 RESID 15 (I): C 177.052 177.052 178.352 -1.300 RESID 15 (I): CA 63.429 63.429 65.853 -2.424 RESID 15 (I): CB 36.900 36.900 37.453 -0.552 RESID 15 (I): H 7.452 7.452 8.002 -0.550 RESID 16 (S): N 114.833 114.833 114.862 -0.029 RESID 16 (S): HA 4.057 4.057 3.947 0.110 RESID 16 (S): C 176.427 176.427 176.654 -0.227 RESID 16 (S): CA 61.598 61.598 61.922 -0.324 RESID 16 (S): CB 62.681 62.681 62.880 -0.199 RESID 16 (S): H 7.981 7.981 8.166 -0.185 RESID 17 (S): N 116.552 116.552 117.737 -1.185 RESID 17 (S): HA 4.250 4.250 4.151 0.099 RESID 17 (S): C 176.908 176.908 176.850 0.058 RESID 17 (S): CA 61.301 61.301 61.896 -0.595 RESID 17 (S): CB 62.948 62.948 63.016 -0.068 RESID 17 (S): H 7.732 7.732 7.538 0.194 RESID 18 (V): N 121.898 121.898 122.630 -0.732 RESID 18 (V): HA 3.671 3.671 3.778 -0.107 RESID 18 (V): C 178.014 178.014 178.059 -0.045 RESID 18 (V): CA 66.150 66.150 66.582 -0.432 RESID 18 (V): CB 31.615 31.615 31.611 0.004 RESID 18 (V): H 8.115 8.115 7.844 0.271 RESID 19 (Q): N 120.652 120.652 119.220 1.432 RESID 19 (Q): HA 3.250 3.250 3.114 0.136 RESID 19 (Q): C 177.581 177.581 177.995 -0.414 RESID 19 (Q): CA 59.410 59.410 58.862 0.548 RESID 19 (Q): CB 28.150 28.150 27.930 0.220 RESID 19 (Q): H 8.293 8.293 8.087 0.206 RESID 20 (E): N 118.756 118.756 118.037 0.719 RESID 20 (E): HA 3.927 3.927 3.771 0.156 RESID 20 (E): C 178.783 178.783 178.653 0.130 RESID 20 (E): CA 58.953 58.953 58.666 0.287 RESID 20 (E): CB 29.061 29.061 28.882 0.179 RESID 20 (E): H 7.929 7.929 7.838 0.091 RESID 21 (R): N 118.499 118.499 120.477 -1.978 RESID 21 (R): HA 4.080 4.080 3.891 0.189 RESID 21 (R): C 178.615 178.615 178.225 0.390 RESID 21 (R): CA 58.730 58.730 59.234 -0.504 RESID 21 (R): CB 29.846 29.846 30.186 -0.340 RESID 21 (R): H 7.664 7.664 7.710 -0.046 RESID 22 (A): N 122.068 122.068 121.012 1.056 RESID 22 (A): HA 4.389 4.389 4.393 -0.004 RESID 22 (A): C 178.903 178.903 179.825 -0.922 RESID 22 (A): CA 55.271 55.271 55.014 0.257 RESID 22 (A): CB 17.817 17.817 18.530 -0.713 RESID 22 (A): H 8.276 8.276 7.968 0.308 RESID 23 (K): N 116.347 116.347 117.692 -1.345 RESID 23 (K): HA 4.172 4.172 4.261 -0.089 RESID 23 (K): C 177.773 177.773 178.372 -0.599 RESID 23 (K): CA 58.686 58.686 59.146 -0.460 RESID 23 (K): CB 32.287 32.287 32.501 -0.214 RESID 23 (K): H 8.156 8.156 8.061 0.095 RESID 24 (H): N 116.403 116.403 115.562 0.841 RESID 24 (H): HA 4.420 4.420 4.480 -0.060 RESID 24 (H): CA 57.931 57.931 57.397 0.534 RESID 24 (H): CB 30.724 30.724 30.026 0.699 RESID 24 (H): H 7.588 7.588 7.536 0.052 RESID 25 (N): HA 4.568 4.568 4.508 0.060 RESID 25 (N): C 173.902 173.902 174.554 -0.652 RESID 25 (N): CA 54.153 54.153 54.327 -0.174 RESID 25 (N): CB 41.028 41.028 39.785 1.243 RESID 26 (Y): N 118.565 118.565 118.394 0.171 RESID 26 (Y): HA 4.996 4.996 5.015 -0.019 RESID 26 (Y): CA 55.793 55.793 55.009 0.784 RESID 26 (Y): CB 39.387 39.387 39.490 -0.103 RESID 26 (Y): H 8.039 8.039 7.967 0.072 RESID 27 (P): HA 4.442 4.442 4.644 -0.202 RESID 27 (P): C 177.193 177.193 178.032 -0.839 RESID 27 (P): CA 62.903 62.903 62.923 -0.020 RESID 27 (P): CB 32.278 32.278 33.084 -0.806 RESID 28 (G): N 110.089 110.089 107.310 2.779 RESID 28 (G): CA 46.992 46.992 45.690 1.302 RESID 28 (G): H 8.567 8.567 8.613 -0.046 RESID 29 (R): HA 4.227 4.227 4.061 0.166 RESID 29 (R): CA 56.887 56.887 57.881 -0.994 RESID 29 (R): CB 28.870 28.870 30.059 -1.189 RESID 30 (Y): HA 4.716 4.716 4.737 -0.021 RESID 30 (Y): C 173.493 173.493 175.470 -1.977 RESID 30 (Y): CA 63.528 63.528 58.227 5.301 RESID 30 (Y): CB 39.452 39.452 40.727 -1.275 RESID 31 (I): N 118.868 118.868 119.227 -0.359 RESID 31 (I): HA 5.093 5.093 4.851 0.242 RESID 31 (I): C 175.128 175.128 174.889 0.239 RESID 31 (I): CA 59.646 59.646 60.650 -1.004 RESID 31 (I): CB 40.302 40.302 38.873 1.429 RESID 31 (I): H 7.719 7.719 7.526 0.193 RESID 32 (R): N 125.353 125.353 128.140 -2.787 RESID 32 (R): HA 4.916 4.916 4.869 0.047 RESID 32 (R): C 174.431 174.431 174.136 0.295 RESID 32 (R): CA 53.599 53.599 53.775 -0.176 RESID 32 (R): CB 34.801 34.801 34.667 0.134 RESID 32 (R): H 9.246 9.246 9.005 0.241 RESID 33 (T): N 116.017 116.017 112.933 3.084 RESID 33 (T): HA 5.167 5.167 5.197 -0.030 RESID 33 (T): C 173.325 173.325 173.448 -0.123 RESID 33 (T): CA 61.031 61.031 59.800 1.231 RESID 33 (T): CB 70.351 70.351 71.548 -1.197 RESID 33 (T): H 8.568 8.568 8.285 0.283 RESID 34 (A): N 126.429 126.429 125.446 0.983 RESID 34 (A): HA 4.844 4.844 4.761 0.083 RESID 34 (A): C 175.898 175.898 176.332 -0.434 RESID 34 (A): CA 50.522 50.522 51.312 -0.790 RESID 34 (A): CB 19.981 19.981 20.834 -0.853 RESID 34 (A): H 8.729 8.729 8.605 0.124 RESID 35 (T): N 116.630 116.630 117.485 -0.855 RESID 35 (T): HA 4.578 4.578 4.779 -0.201 RESID 35 (T): C 173.373 173.373 174.914 -1.541 RESID 35 (T): CA 61.683 61.683 62.166 -0.483 RESID 35 (T): CB 70.732 70.732 69.504 1.228 RESID 35 (T): H 10.129 10.129 8.422 1.707 RESID 36 (S): N 113.402 113.402 112.330 1.072 RESID 36 (S): HA 4.836 4.836 4.863 -0.027 RESID 36 (S): C 174.458 174.458 174.250 0.208 RESID 36 (S): CA 56.524 56.524 55.936 0.588 RESID 36 (S): CB 66.884 66.884 64.308 2.576 RESID 36 (S): H 7.632 7.632 7.583 0.049 RESID 37 (S): N 116.371 116.371 118.366 -1.995 RESID 37 (S): HA 4.069 4.069 4.273 -0.204 RESID 37 (S): C 176.403 176.403 176.113 0.290 RESID 37 (S): CA 61.535 61.535 61.758 -0.223 RESID 37 (S): CB 62.527 62.527 63.044 -0.517 RESID 37 (S): H 8.898 8.898 8.859 0.039 RESID 38 (Q): N 121.235 121.235 120.881 0.354 RESID 38 (Q): HA 3.878 3.878 4.063 -0.185 RESID 38 (Q): C 177.533 177.533 177.969 -0.436 RESID 38 (Q): CA 58.904 58.904 58.784 0.120 RESID 38 (Q): CB 27.762 27.762 27.879 -0.117 RESID 38 (Q): H 8.360 8.360 7.509 0.851 RESID 39 (D): N 118.782 118.782 120.331 -1.549 RESID 39 (D): HA 4.388 4.388 4.414 -0.026 RESID 39 (D): C 178.158 178.158 178.730 -0.572 RESID 39 (D): CA 57.465 57.465 57.322 0.143 RESID 39 (D): CB 41.077 41.077 40.281 0.796 RESID 39 (D): H 7.819 7.819 8.159 -0.341 RESID 40 (I): N 117.989 117.989 120.939 -2.950 RESID 40 (I): HA 3.554 3.554 3.602 -0.048 RESID 40 (I): C 176.908 176.908 177.995 -1.087 RESID 40 (I): CA 64.315 64.315 65.324 -1.009 RESID 40 (I): CB 36.541 36.541 37.787 -1.246 RESID 40 (I): H 7.463 7.463 7.756 -0.293 RESID 41 (R): N 119.009 119.009 118.833 0.176 RESID 41 (R): HA 3.852 3.852 4.095 -0.243 RESID 41 (R): C 178.951 178.951 178.746 0.205 RESID 41 (R): CA 60.212 60.212 59.913 0.299 RESID 41 (R): CB 29.311 29.311 29.864 -0.553 RESID 41 (R): H 7.906 7.906 7.996 -0.090 RESID 42 (D): N 120.482 120.482 118.599 1.883 RESID 42 (D): HA 4.394 4.394 4.502 -0.108 RESID 42 (D): C 179.216 179.216 178.497 0.719 RESID 42 (D): CA 57.542 57.542 56.887 0.655 RESID 42 (D): CB 40.597 40.597 40.437 0.160 RESID 42 (D): H 8.344 8.344 7.775 0.569 RESID 43 (I): N 122.521 122.521 119.954 2.567 RESID 43 (I): HA 3.524 3.524 3.681 -0.157 RESID 43 (I): C 176.282 176.282 178.072 -1.790 RESID 43 (I): CA 65.488 65.488 65.478 0.010 RESID 43 (I): CB 38.049 38.049 38.173 -0.124 RESID 43 (I): H 8.519 8.519 7.853 0.666 RESID 44 (I): N 120.597 120.597 120.899 -0.302 RESID 44 (I): HA 3.554 3.554 3.508 0.046 RESID 44 (I): C 177.941 177.941 177.861 0.080 RESID 44 (I): CA 64.518 64.518 65.597 -1.079 RESID 44 (I): CB 36.409 36.409 37.416 -1.007 RESID 44 (I): H 8.185 8.185 8.174 0.011 RESID 45 (K): N 118.708 118.708 118.102 0.606 RESID 45 (K): HA 3.960 3.960 3.934 0.026 RESID 45 (K): C 178.855 178.855 178.777 0.078 RESID 45 (K): CA 59.597 59.597 59.722 -0.126 RESID 45 (K): CB 32.085 32.085 32.127 -0.042 RESID 45 (K): H 7.923 7.923 8.105 -0.182 RESID 46 (S): N 113.741 113.741 114.655 -0.914 RESID 46 (S): HA 4.377 4.377 4.397 -0.020 RESID 46 (S): C 175.729 175.729 176.103 -0.374 RESID 46 (S): CA 60.566 60.566 60.897 -0.331 RESID 46 (S): CB 63.479 63.479 63.352 0.126 RESID 46 (S): H 7.921 7.921 7.575 0.346 RESID 47 (M): N 119.745 119.745 120.099 -0.354 RESID 47 (M): HA 4.607 4.607 4.355 0.252 RESID 47 (M): C 177.557 177.557 177.323 0.234 RESID 47 (M): CA 55.646 55.646 56.118 -0.472 RESID 47 (M): CB 32.363 32.363 31.893 0.470 RESID 47 (M): H 7.855 7.855 7.697 0.158 RESID 48 (K): N 120.595 120.595 116.719 3.876 RESID 48 (K): HA 4.077 4.077 4.109 -0.032 RESID 48 (K): C 176.860 176.860 177.878 -1.018 RESID 48 (K): CA 58.000 58.000 58.409 -0.409 RESID 48 (K): CB 32.278 32.278 32.382 -0.103 RESID 48 (K): H 7.682 7.682 7.791 -0.109 RESID 49 (D): N 118.386 118.386 118.158 0.228 RESID 49 (D): HA 4.593 4.593 4.593 -0.000 RESID 49 (D): C 175.417 175.417 176.535 -1.118 RESID 49 (D): CA 55.131 55.131 55.443 -0.312 RESID 49 (D): CB 40.784 40.784 42.062 -1.278 RESID 49 (D): H 8.314 8.314 7.784 0.530 RESID 50 (N): N 115.136 115.136 119.240 -4.104 RESID 50 (N): HA 4.724 4.724 4.800 -0.076 RESID 50 (N): CA 53.047 53.047 53.190 -0.143 RESID 50 (N): CB 39.933 39.933 38.931 1.002 RESID 50 (N): H 7.794 7.794 7.917 -0.123 RESID 51 (G): C 174.359 174.359 173.215 1.144 RESID 51 (G): CA 45.950 45.950 44.765 1.185 RESID 52 (K): N 122.683 122.683 120.247 2.436 RESID 52 (K): HA 4.561 4.561 4.841 -0.280 RESID 52 (K): CA 54.153 54.153 52.534 1.619 RESID 52 (K): CB 32.278 32.278 32.631 -0.353 RESID 52 (K): H 8.035 8.035 7.454 0.581 RESID 53 (P): HA 5.083 5.083 5.431 -0.348 RESID 53 (P): C 175.345 175.345 176.310 -0.965 RESID 53 (P): CA 62.405 62.405 62.777 -0.372 RESID 53 (P): CB 33.069 33.069 32.639 0.430 RESID 54 (L): N 118.103 118.103 119.295 -1.192 RESID 54 (L): HA 4.970 4.970 5.007 -0.037 RESID 54 (L): C 174.383 174.383 175.161 -0.778 RESID 54 (L): CA 54.011 54.011 54.678 -0.667 RESID 54 (L): CB 47.981 47.981 47.193 0.788 RESID 54 (L): H 8.138 8.138 8.559 -0.421 RESID 55 (V): N 124.786 124.786 121.596 3.190 RESID 55 (V): HA 4.407 4.407 4.366 0.041 RESID 55 (V): C 173.469 173.469 173.936 -0.467 RESID 55 (V): CA 61.163 61.163 61.623 -0.460 RESID 55 (V): CB 32.868 32.868 34.071 -1.203 RESID 55 (V): H 8.877 8.877 8.599 0.278 RESID 56 (V): N 126.202 126.202 127.470 -1.268 RESID 56 (V): HA 4.705 4.705 4.614 0.091 RESID 56 (V): C 174.143 174.143 175.184 -1.041 RESID 56 (V): CA 59.298 59.298 61.116 -1.818 RESID 56 (V): CB 33.676 33.676 32.398 1.278 RESID 56 (V): H 8.912 8.912 8.400 0.512 RESID 57 (F): N 125.409 125.409 128.340 -2.931 RESID 57 (F): HA 4.838 4.838 4.738 0.100 RESID 57 (F): C 175.225 175.225 175.768 -0.543 RESID 57 (F): CA 57.230 57.230 57.509 -0.279 RESID 57 (F): CB 39.979 39.979 39.932 0.047 RESID 57 (F): H 8.909 8.909 8.945 -0.036 RESID 58 (V): N 124.333 124.333 126.040 -1.707 RESID 58 (V): HA 4.234 4.234 4.290 -0.056 RESID 58 (V): C 174.046 174.046 175.242 -1.196 RESID 58 (V): CA 62.284 62.284 62.277 0.007 RESID 58 (V): CB 32.350 32.350 30.838 1.512 RESID 58 (V): H 8.847 8.847 8.449 0.398 RESID 59 (N): N 125.862 125.862 126.620 -0.758 RESID 59 (N): HA 4.916 4.916 4.843 0.073 RESID 59 (N): C 174.816 174.816 175.366 -0.550 RESID 59 (N): CA 52.167 52.167 51.523 0.644 RESID 59 (N): CB 38.342 38.342 39.595 -1.253 RESID 59 (N): H 8.551 8.551 7.841 0.710 RESID 60 (G): N 111.646 111.646 113.735 -2.089 RESID 60 (G): C 174.070 174.070 173.679 0.391 RESID 60 (G): CA 45.539 45.539 45.261 0.278 RESID 60 (G): H 8.624 8.624 8.702 -0.078 RESID 61 (A): N 121.558 121.558 124.667 -3.109 RESID 61 (A): HA 4.281 4.281 4.231 0.050 RESID 61 (A): C 176.772 176.772 176.516 0.256 RESID 61 (A): CA 52.307 52.307 52.725 -0.418 RESID 61 (A): CB 18.467 18.467 19.084 -0.617 RESID 61 (A): H 7.241 7.241 7.885 -0.644 RESID 62 (S): N 117.883 117.883 117.809 0.074 RESID 62 (S): HA 4.559 4.559 4.659 -0.100 RESID 62 (S): CA 56.879 56.879 56.707 0.172 RESID 62 (S): CB 65.213 65.213 64.589 0.624 RESID 62 (S): H 8.926 8.926 8.332 0.594 RESID 63 (Q): HA 3.939 3.939 4.054 -0.115 RESID 63 (Q): CA 58.673 58.673 59.451 -0.778 RESID 63 (Q): CB 28.029 28.029 28.165 -0.136 RESID 64 (N): HA 4.485 4.485 4.416 0.069 RESID 64 (N): C 177.028 177.028 177.839 -0.811 RESID 64 (N): CA 56.169 56.169 56.332 -0.163 RESID 64 (N): CB 38.226 38.226 37.511 0.715 RESID 65 (D): N 121.501 121.501 120.895 0.606 RESID 65 (D): HA 4.360 4.360 4.619 -0.259 RESID 65 (D): C 177.773 177.773 178.613 -0.840 RESID 65 (D): CA 57.536 57.536 57.344 0.192 RESID 65 (D): CB 40.276 40.276 40.653 -0.377 RESID 65 (D): H 7.817 7.817 7.636 0.181 RESID 66 (V): N 120.142 120.142 119.978 0.164 RESID 66 (V): HA 3.356 3.356 3.561 -0.205 RESID 66 (V): C 177.749 177.749 177.647 0.102 RESID 66 (V): CA 66.871 66.871 67.014 -0.143 RESID 66 (V): CB 31.330 31.330 31.509 -0.179 RESID 66 (V): H 7.815 7.815 7.990 -0.175 RESID 67 (N): N 119.575 119.575 118.172 1.403 RESID 67 (N): HA 4.419 4.419 4.436 -0.017 RESID 67 (N): C 177.413 177.413 177.939 -0.526 RESID 67 (N): CA 56.299 56.299 56.304 -0.005 RESID 67 (N): CB 37.746 37.746 37.951 -0.205 RESID 67 (N): H 8.359 8.359 8.332 0.027 RESID 68 (E): N 121.218 121.218 120.751 0.467 RESID 68 (E): HA 4.134 4.134 4.006 0.128 RESID 68 (E): C 178.519 178.519 178.783 -0.264 RESID 68 (E): CA 59.631 59.631 59.070 0.561 RESID 68 (E): CB 28.972 28.972 29.478 -0.506 RESID 68 (E): H 8.348 8.348 7.553 0.795 RESID 69 (F): N 119.235 119.235 121.948 -2.713 RESID 69 (F): HA 3.764 3.764 3.933 -0.169 RESID 69 (F): C 175.946 175.946 176.833 -0.887 RESID 69 (F): CA 61.755 61.755 61.977 -0.222 RESID 69 (F): CB 38.206 38.206 38.960 -0.754 RESID 69 (F): H 8.206 8.206 8.097 0.109 RESID 70 (Q): N 116.573 116.573 117.351 -0.778 RESID 70 (Q): HA 3.292 3.292 2.758 0.534 RESID 70 (Q): C 177.941 177.941 178.415 -0.474 RESID 70 (Q): CA 59.438 59.438 59.002 0.436 RESID 70 (Q): CB 28.909 28.909 28.318 0.591 RESID 70 (Q): H 8.045 8.045 8.023 0.022 RESID 71 (N): N 118.046 118.046 117.742 0.304 RESID 71 (N): HA 4.414 4.414 4.365 0.049 RESID 71 (N): C 178.206 178.206 177.755 0.451 RESID 71 (N): CA 55.980 55.980 56.129 -0.149 RESID 71 (N): CB 38.176 38.176 38.075 0.101 RESID 71 (N): H 8.305 8.305 8.175 0.130 RESID 72 (E): N 121.444 121.444 120.569 0.875 RESID 72 (E): HA 4.019 4.019 3.964 0.055 RESID 72 (E): C 178.086 178.086 178.630 -0.544 RESID 72 (E): CA 58.742 58.742 58.984 -0.242 RESID 72 (E): CB 28.947 28.947 29.539 -0.592 RESID 72 (E): H 8.488 8.488 7.765 0.723 RESID 73 (A): N 121.841 121.841 122.422 -0.581 RESID 73 (A): HA 3.644 3.644 3.743 -0.099 RESID 73 (A): C 179.576 179.576 179.168 0.408 RESID 73 (A): CA 55.743 55.743 55.386 0.357 RESID 73 (A): CB 17.209 17.209 18.069 -0.860 RESID 73 (A): H 8.524 8.524 7.944 0.580 RESID 74 (K): N 116.743 116.743 117.778 -1.035 RESID 74 (K): HA 4.202 4.202 3.983 0.219 RESID 74 (K): C 180.000 180.000 178.554 1.446 RESID 74 (K): CA 59.147 59.147 58.944 0.203 RESID 74 (K): CB 32.437 32.437 32.239 0.199 RESID 74 (K): H 7.756 7.756 7.909 -0.153 RESID 75 (K): N 120.312 120.312 117.337 2.975 RESID 75 (K): HA 4.004 4.004 3.912 0.092 RESID 75 (K): C 178.326 178.326 178.669 -0.343 RESID 75 (K): CA 59.178 59.178 58.620 0.558 RESID 75 (K): CB 32.306 32.306 32.292 0.014 RESID 75 (K): H 7.697 7.697 7.674 0.023 RESID 76 (E): N 114.648 114.648 117.043 -2.395 RESID 76 (E): HA 4.469 4.469 4.481 -0.012 RESID 76 (E): C 176.331 176.331 176.974 -0.643 RESID 76 (E): CA 55.132 55.132 55.519 -0.387 RESID 76 (E): CB 29.889 29.889 30.026 -0.137 RESID 76 (E): H 7.865 7.865 7.398 0.467 RESID 77 (G): N 108.984 108.984 107.056 1.928 RESID 77 (G): C 174.672 174.672 174.506 0.166 RESID 77 (G): CA 46.469 46.469 45.596 0.873 RESID 77 (G): H 7.799 7.799 7.523 0.276 RESID 78 (V): N 122.181 122.181 121.277 0.904 RESID 78 (V): HA 4.100 4.100 4.158 -0.058 RESID 78 (V): C 175.249 175.249 176.079 -0.830 RESID 78 (V): CA 61.784 61.784 63.144 -1.360 RESID 78 (V): CB 33.569 33.569 31.775 1.794 RESID 78 (V): H 8.365 8.365 7.760 0.605 RESID 79 (S): N 123.710 123.710 122.729 0.981 RESID 79 (S): HA 4.514 4.514 4.551 -0.037 RESID 79 (S): C 172.844 172.844 173.621 -0.777 RESID 79 (S): CA 58.149 58.149 58.518 -0.369 RESID 79 (S): CB 63.880 63.880 63.823 0.057 RESID 79 (S): H 8.648 8.648 8.204 0.444 RESID 80 (Y): N 119.009 119.009 119.278 -0.269 RESID 80 (Y): HA 5.876 5.876 5.649 0.227 RESID 80 (Y): C 172.772 172.772 174.025 -1.253 RESID 80 (Y): CA 55.520 55.520 55.691 -0.171 RESID 80 (Y): CB 41.612 41.612 42.372 -0.760 RESID 80 (Y): H 7.969 7.969 7.943 0.026 RESID 81 (D): N 120.595 120.595 123.593 -2.998 RESID 81 (D): HA 4.916 4.916 4.907 0.009 RESID 81 (D): C 173.998 173.998 174.664 -0.666 RESID 81 (D): CA 52.537 52.537 53.067 -0.530 RESID 81 (D): CB 44.729 44.729 44.039 0.690 RESID 81 (D): H 8.564 8.564 8.979 -0.415 RESID 82 (V): N 121.048 121.048 125.829 -4.781 RESID 82 (V): HA 4.815 4.815 4.141 0.674 RESID 82 (V): C 174.527 174.527 175.401 -0.874 RESID 82 (V): CA 61.454 61.454 62.299 -0.845 RESID 82 (V): CB 34.085 34.085 31.960 2.125 RESID 82 (V): H 8.632 8.632 8.661 -0.029 RESID 83 (L): N 131.572 131.572 131.641 -0.069 RESID 83 (L): HA 4.621 4.621 4.692 -0.071 RESID 83 (L): C 172.484 172.484 174.865 -2.381 RESID 83 (L): CA 53.568 53.568 53.930 -0.362 RESID 83 (L): CB 44.551 44.551 43.391 1.160 RESID 83 (L): H 9.160 9.160 8.733 0.427 RESID 84 (K): N 126.882 126.882 128.235 -1.353 RESID 84 (K): HA 5.431 5.431 5.115 0.316 RESID 84 (K): C 175.609 175.609 175.662 -0.053 RESID 84 (K): CA 54.252 54.252 55.561 -1.309 RESID 84 (K): CB 34.035 34.035 32.906 1.129 RESID 84 (K): H 8.618 8.618 8.734 -0.116 RESID 85 (S): N 116.290 116.290 119.654 -3.364 RESID 85 (S): HA 4.697 4.697 4.809 -0.112 RESID 85 (S): C 174.046 174.046 172.365 1.681 RESID 85 (S): CA 57.502 57.502 57.716 -0.214 RESID 85 (S): CB 64.030 64.030 66.423 -2.393 RESID 85 (S): H 7.909 7.909 8.384 -0.475 RESID 86 (T): N 115.497 115.497 113.720 1.777 RESID 86 (T): HA 4.349 4.349 4.646 -0.297 RESID 86 (T): C 172.147 172.147 173.058 -0.911 RESID 86 (T): CA 61.225 61.225 61.298 -0.073 RESID 86 (T): CB 68.857 68.857 68.844 0.013 RESID 86 (T): H 8.782 8.782 8.479 0.303 RESID 87 (D): N 124.446 124.446 124.968 -0.522 RESID 87 (D): HA 5.172 5.172 4.837 0.335 RESID 87 (D): CA 50.526 50.526 52.321 -1.795 RESID 87 (D): CB 42.355 42.355 42.973 -0.618 RESID 87 (D): H 8.731 8.731 7.818 0.913 RESID 88 (P): HA 4.082 4.082 4.236 -0.154 RESID 88 (P): C 178.759 178.759 177.267 1.492 RESID 88 (P): CA 64.996 64.996 65.134 -0.138 RESID 88 (P): CB 32.253 32.253 32.459 -0.206 RESID 89 (E): N 119.745 119.745 116.090 3.655 RESID 89 (E): HA 4.168 4.168 4.122 0.046 RESID 89 (E): C 178.446 178.446 178.874 -0.428 RESID 89 (E): CA 58.996 58.996 58.655 0.341 RESID 89 (E): CB 28.433 28.433 29.052 -0.619 RESID 89 (E): H 8.098 8.098 8.034 0.064 RESID 90 (E): N 122.691 122.691 122.139 0.552 RESID 90 (E): HA 4.051 4.051 4.365 -0.314 RESID 90 (E): C 178.711 178.711 178.804 -0.093 RESID 90 (E): CA 59.006 59.006 58.628 0.378 RESID 90 (E): CB 29.674 29.674 29.497 0.177 RESID 90 (E): H 7.385 7.385 8.032 -0.647 RESID 91 (L): N 116.573 116.573 118.512 -1.939 RESID 91 (L): HA 3.869 3.869 4.017 -0.148 RESID 91 (L): C 177.845 177.845 179.222 -1.377 RESID 91 (L): CA 58.367 58.367 57.976 0.391 RESID 91 (L): CB 43.623 43.623 41.802 1.821 RESID 91 (L): H 8.193 8.193 8.055 0.138 RESID 92 (T): N 114.081 114.081 114.480 -0.399 RESID 92 (T): HA 3.730 3.730 4.066 -0.336 RESID 92 (T): C 178.158 178.158 176.496 1.662 RESID 92 (T): CA 67.738 67.738 67.685 0.053 RESID 92 (T): CB 68.875 68.875 68.540 0.335 RESID 92 (T): H 8.049 8.049 7.707 0.342 RESID 93 (Q): N 120.734 120.734 120.371 0.363 RESID 93 (Q): HA 4.023 4.023 3.965 0.058 RESID 93 (Q): C 178.374 178.374 178.088 0.286 RESID 93 (Q): CA 59.177 59.177 58.892 0.285 RESID 93 (Q): CB 27.867 27.867 28.121 -0.254 RESID 93 (Q): H 8.193 8.193 8.123 0.070 RESID 94 (R): N 118.386 118.386 120.189 -1.803 RESID 94 (R): HA 4.143 4.143 4.197 -0.054 RESID 94 (R): C 179.985 179.985 178.978 1.007 RESID 94 (R): CA 57.787 57.787 57.769 0.018 RESID 94 (R): CB 29.483 29.483 29.601 -0.118 RESID 94 (R): H 8.438 8.438 7.881 0.557 RESID 95 (V): N 121.388 121.388 120.023 1.365 RESID 95 (V): HA 3.359 3.359 3.598 -0.239 RESID 95 (V): C 176.547 176.547 177.664 -1.117 RESID 95 (V): CA 67.427 67.427 66.479 0.948 RESID 95 (V): CB 31.740 31.740 31.063 0.677 RESID 95 (V): H 8.262 8.262 8.269 -0.007 RESID 96 (R): N 118.714 118.714 118.316 0.398 RESID 96 (R): HA 4.012 4.012 3.791 0.221 RESID 96 (R): C 179.144 179.144 178.385 0.759 RESID 96 (R): CA 59.666 59.666 59.199 0.467 RESID 96 (R): CB 30.177 30.177 29.855 0.322 RESID 96 (R): H 7.930 7.930 8.037 -0.107 RESID 97 (E): N 118.159 118.159 119.629 -1.470 RESID 97 (E): HA 3.998 3.998 4.056 -0.058 RESID 97 (E): C 178.519 178.519 178.564 -0.045 RESID 97 (E): CA 59.064 59.064 58.416 0.648 RESID 97 (E): CB 29.591 29.591 29.010 0.581 RESID 97 (E): H 8.258 8.258 8.025 0.233 RESID 98 (F): N 121.048 121.048 122.507 -1.459 RESID 98 (F): HA 4.153 4.153 4.204 -0.051 RESID 98 (F): C 177.148 177.148 177.213 -0.065 RESID 98 (F): CA 61.212 61.212 61.566 -0.354 RESID 98 (F): CB 39.860 39.860 39.525 0.335 RESID 98 (F): H 8.152 8.152 7.876 0.276 RESID 99 (L): N 117.083 117.083 117.934 -0.851 RESID 99 (L): HA 3.754 3.754 3.769 -0.015 RESID 99 (L): C 178.470 178.470 178.510 -0.040 RESID 99 (L): CA 56.290 56.290 57.058 -0.768 RESID 99 (L): CB 41.003 41.003 41.204 -0.201 RESID 99 (L): H 7.980 7.980 8.017 -0.037 RESID 100 (K): N 120.538 120.538 118.739 1.799 RESID 100 (K): HA 4.127 4.127 4.067 0.060 RESID 100 (K): C 178.519 178.519 177.960 0.559 RESID 100 (K): CA 59.128 59.128 58.543 0.585 RESID 100 (K): CB 32.034 32.034 32.212 -0.178 RESID 100 (K): H 7.884 7.884 7.476 0.408 RESID 101 (T): N 111.476 111.476 111.026 0.450 RESID 101 (T): HA 4.186 4.186 4.307 -0.121 RESID 101 (T): C 175.297 175.297 175.913 -0.616 RESID 101 (T): CA 63.285 63.285 63.875 -0.590 RESID 101 (T): CB 69.257 69.257 69.681 -0.424 RESID 101 (T): H 7.854 7.854 7.577 0.277 RESID 102 (A): N 124.390 124.390 123.258 1.132 RESID 102 (A): HA 4.045 4.045 4.064 -0.019 RESID 102 (A): C 178.014 178.014 178.616 -0.602 RESID 102 (A): CA 53.472 53.472 53.437 0.035 RESID 102 (A): CB 18.606 18.606 17.889 0.717 RESID 102 (A): H 7.873 7.873 7.820 0.053 RESID 103 (G): N 105.868 105.868 104.438 1.430 RESID 103 (G): C 174.143 174.143 174.537 -0.394 RESID 103 (G): CA 45.564 45.564 44.999 0.565 RESID 103 (G): H 7.980 7.980 7.879 0.101 RESID 104 (S): N 115.271 115.271 115.987 -0.716 RESID 104 (S): HA 4.430 4.430 4.560 -0.130 RESID 104 (S): C 174.575 174.575 174.001 0.574 RESID 104 (S): CA 58.755 58.755 57.248 1.507 RESID 104 (S): CB 63.523 63.523 63.679 -0.156 RESID 104 (S): H 7.941 7.941 7.471 0.470 RESID 105 (L): N 123.200 123.200 126.582 -3.382 RESID 105 (L): HA 4.340 4.340 4.306 0.034 RESID 105 (L): C 177.172 177.172 176.375 0.797 RESID 105 (L): CA 54.975 54.975 54.206 0.769 RESID 105 (L): CB 42.065 42.065 40.345 1.720 RESID 105 (L): H 8.194 8.194 8.482 -0.288 RESID 106 (E): N 120.595 120.595 121.134 -0.539 RESID 106 (E): HA 4.187 4.187 4.064 0.123 RESID 106 (E): C 173.974 173.974 176.869 -2.895 RESID 106 (E): CA 56.702 56.702 57.930 -1.228 RESID 106 (E): CB 30.185 30.185 29.956 0.229 RESID 106 (E): H 8.248 8.248 7.991 0.257 RESID 107 (H): N 125.693 125.693 117.403 8.290 RESID 107 (H): HA 4.396 4.396 4.761 -0.365 RESID 107 (H): CA 57.441 57.441 54.229 3.212 RESID 107 (H): CB 30.442 30.442 28.153 2.289 RESID 107 (H): H 7.963 7.963 7.687 0.276 N HA C CA CB H RESID 3 (K): 0.962 -0.322 -0.516 0.094 -0.728 0.272 RESID 4 (V): -4.789 0.843 0.475 -1.920 1.765 -0.762 RESID 5 (L): 1.891 -0.147 -1.627 -0.179 -1.193 0.152 RESID 6 (L): -0.727 0.031 -1.107 0.040 1.120 -0.095 RESID 7 (V): -1.811 0.431 -0.669 -0.775 1.032 0.451 RESID 8 (I): -3.179 0.207 0.114 -0.855 1.268 -0.057 RESID 9 (S): -3.558 -0.147 1.333 -0.397 -1.250 -0.419 RESID 10 (T): 2.866 0.146 -0.460 -0.585 -0.458 -0.498 RESID 11 (D): -2.138 0.031 ----- -0.707 1.115 -0.213 RESID 12 (T): ----- 0.051 0.752 -1.767 -0.411 ----- RESID 13 (N): 1.507 0.038 0.468 -0.163 0.527 0.074 RESID 14 (I): 0.240 0.054 -0.046 0.454 -0.086 0.235 RESID 15 (I): -1.694 -0.026 -1.300 -2.424 -0.552 -0.550 RESID 16 (S): -0.029 0.110 -0.227 -0.324 -0.199 -0.185 RESID 17 (S): -1.185 0.099 0.058 -0.595 -0.068 0.194 RESID 18 (V): -0.732 -0.107 -0.045 -0.432 0.004 0.271 RESID 19 (Q): 1.432 0.136 -0.414 0.548 0.220 0.206 RESID 20 (E): 0.719 0.156 0.130 0.287 0.179 0.091 RESID 21 (R): -1.978 0.189 0.390 -0.504 -0.340 -0.046 RESID 22 (A): 1.056 -0.004 -0.922 0.257 -0.713 0.308 RESID 23 (K): -1.345 -0.089 -0.599 -0.460 -0.214 0.095 RESID 24 (H): 0.841 -0.060 ----- 0.534 0.699 0.052 RESID 25 (N): ----- 0.060 -0.652 -0.174 1.243 ----- RESID 26 (Y): 0.171 -0.019 ----- 0.784 -0.103 0.072 RESID 27 (P): ----- -0.202 -0.839 -0.020 -0.806 ----- RESID 28 (G): 2.779 ----- ----- 1.302 ----- -0.046 RESID 29 (R): ----- 0.166 ----- -0.994 -1.189 ----- RESID 30 (Y): ----- -0.021 -1.977 5.301 -1.275 ----- RESID 31 (I): -0.359 0.242 0.239 -1.004 1.429 0.193 RESID 32 (R): -2.787 0.047 0.295 -0.176 0.134 0.241 RESID 33 (T): 3.084 -0.030 -0.123 1.231 -1.197 0.283 RESID 34 (A): 0.983 0.083 -0.434 -0.790 -0.853 0.124 RESID 35 (T): -0.855 -0.201 -1.541 -0.483 1.228 1.707 RESID 36 (S): 1.072 -0.027 0.208 0.588 2.576 0.049 RESID 37 (S): -1.995 -0.204 0.290 -0.223 -0.517 0.039 RESID 38 (Q): 0.354 -0.185 -0.436 0.120 -0.117 0.851 RESID 39 (D): -1.549 -0.026 -0.572 0.143 0.796 -0.341 RESID 40 (I): -2.950 -0.048 -1.087 -1.009 -1.246 -0.293 RESID 41 (R): 0.176 -0.243 0.205 0.299 -0.553 -0.090 RESID 42 (D): 1.883 -0.108 0.719 0.655 0.160 0.569 RESID 43 (I): 2.567 -0.157 -1.790 0.010 -0.124 0.666 RESID 44 (I): -0.302 0.046 0.080 -1.079 -1.007 0.011 RESID 45 (K): 0.606 0.026 0.078 -0.126 -0.042 -0.182 RESID 46 (S): -0.914 -0.020 -0.374 -0.331 0.126 0.346 RESID 47 (M): -0.354 0.252 0.234 -0.472 0.470 0.158 RESID 48 (K): 3.876 -0.032 -1.018 -0.409 -0.103 -0.109 RESID 49 (D): 0.228 -0.000 -1.118 -0.312 -1.278 0.530 RESID 50 (N): -4.104 -0.076 ----- -0.143 1.002 -0.123 RESID 51 (G): ----- ----- 1.144 1.185 ----- ----- RESID 52 (K): 2.436 -0.280 ----- 1.619 -0.353 0.581 RESID 53 (P): ----- -0.348 -0.965 -0.372 0.430 ----- RESID 54 (L): -1.192 -0.037 -0.778 -0.667 0.788 -0.421 RESID 55 (V): 3.190 0.041 -0.467 -0.460 -1.203 0.278 RESID 56 (V): -1.268 0.091 -1.041 -1.818 1.278 0.512 RESID 57 (F): -2.931 0.100 -0.543 -0.279 0.047 -0.036 RESID 58 (V): -1.707 -0.056 -1.196 0.007 1.512 0.398 RESID 59 (N): -0.758 0.073 -0.550 0.644 -1.253 0.710 RESID 60 (G): -2.089 ----- 0.391 0.278 ----- -0.078 RESID 61 (A): -3.109 0.050 0.256 -0.418 -0.617 -0.644 RESID 62 (S): 0.074 -0.100 ----- 0.172 0.624 0.594 RESID 63 (Q): ----- -0.115 ----- -0.778 -0.136 ----- RESID 64 (N): ----- 0.069 -0.811 -0.163 0.715 ----- RESID 65 (D): 0.606 -0.259 -0.840 0.192 -0.377 0.181 RESID 66 (V): 0.164 -0.205 0.102 -0.143 -0.179 -0.175 RESID 67 (N): 1.403 -0.017 -0.526 -0.005 -0.205 0.027 RESID 68 (E): 0.467 0.128 -0.264 0.561 -0.506 0.795 RESID 69 (F): -2.713 -0.169 -0.887 -0.222 -0.754 0.109 RESID 70 (Q): -0.778 0.534 -0.474 0.436 0.591 0.022 RESID 71 (N): 0.304 0.049 0.451 -0.149 0.101 0.130 RESID 72 (E): 0.875 0.055 -0.544 -0.242 -0.592 0.723 RESID 73 (A): -0.581 -0.099 0.408 0.357 -0.860 0.580 RESID 74 (K): -1.035 0.219 1.446 0.203 0.199 -0.153 RESID 75 (K): 2.975 0.092 -0.343 0.558 0.014 0.023 RESID 76 (E): -2.395 -0.012 -0.643 -0.387 -0.137 0.467 RESID 77 (G): 1.928 ----- 0.166 0.873 ----- 0.276 RESID 78 (V): 0.904 -0.058 -0.830 -1.360 1.794 0.605 RESID 79 (S): 0.981 -0.037 -0.777 -0.369 0.057 0.444 RESID 80 (Y): -0.269 0.227 -1.253 -0.171 -0.760 0.026 RESID 81 (D): -2.998 0.009 -0.666 -0.530 0.690 -0.415 RESID 82 (V): -4.781 0.674 -0.874 -0.845 2.125 -0.029 RESID 83 (L): -0.069 -0.071 -2.381 -0.362 1.160 0.427 RESID 84 (K): -1.353 0.316 -0.053 -1.309 1.129 -0.116 RESID 85 (S): -3.364 -0.112 1.681 -0.214 -2.393 -0.475 RESID 86 (T): 1.777 -0.297 -0.911 -0.073 0.013 0.303 RESID 87 (D): -0.522 0.335 ----- -1.795 -0.618 0.913 RESID 88 (P): ----- -0.154 1.492 -0.138 -0.206 ----- RESID 89 (E): 3.655 0.046 -0.428 0.341 -0.619 0.064 RESID 90 (E): 0.552 -0.314 -0.093 0.378 0.177 -0.647 RESID 91 (L): -1.939 -0.148 -1.377 0.391 1.821 0.138 RESID 92 (T): -0.399 -0.336 1.662 0.053 0.335 0.342 RESID 93 (Q): 0.363 0.058 0.286 0.285 -0.254 0.070 RESID 94 (R): -1.803 -0.054 1.007 0.018 -0.118 0.557 RESID 95 (V): 1.365 -0.239 -1.117 0.948 0.677 -0.007 RESID 96 (R): 0.398 0.221 0.759 0.467 0.322 -0.107 RESID 97 (E): -1.470 -0.058 -0.045 0.648 0.581 0.233 RESID 98 (F): -1.459 -0.051 -0.065 -0.354 0.335 0.276 RESID 99 (L): -0.851 -0.015 -0.040 -0.768 -0.201 -0.037 RESID 100 (K): 1.799 0.060 0.559 0.585 -0.178 0.408 RESID 101 (T): 0.450 -0.121 -0.616 -0.590 -0.424 0.277 RESID 102 (A): 1.132 -0.019 -0.602 0.035 0.717 0.053 RESID 103 (G): 1.430 ----- -0.394 0.565 ----- 0.101 RESID 104 (S): -0.716 -0.130 0.574 1.507 -0.156 0.470 RESID 105 (L): -3.382 0.034 0.797 0.769 1.720 -0.288 RESID 106 (E): -0.539 0.123 -2.895 -1.228 0.229 0.257 RESID 107 (H): 8.290 -0.365 ----- 3.212 2.289 0.276 DATA CS_STAT_INFO N RMS: 2.085 ppm Count: 95 Average Difference: 0.200 +/- 2.087 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 100 Average Difference: -0.003 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 95 Average Difference: 0.315 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 0.950 ppm Count: 106 Average Difference: 0.070 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 0.903 ppm Count: 100 Average Difference: -0.098 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 95 Average Difference: -0.139 +/- 0.379 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.434 -2.427 RESID 2 (G): CA 43.762 43.762 44.970 -1.208 RESID 3 (K): N 121.714 121.714 120.389 1.325 RESID 3 (K): HA 4.759 4.759 5.122 -0.363 RESID 3 (K): C 174.575 174.575 175.737 -1.162 RESID 3 (K): CA 55.894 55.894 54.777 1.117 RESID 3 (K): CB 34.690 34.690 35.825 -1.135 RESID 3 (K): H 8.349 8.349 7.803 0.546 RESID 4 (V): N 120.652 120.652 122.837 -2.185 RESID 4 (V): HA 5.313 5.313 4.509 0.804 RESID 4 (V): C 174.119 174.119 173.898 0.221 RESID 4 (V): CA 60.007 60.007 60.826 -0.819 RESID 4 (V): CB 35.415 35.415 35.502 -0.087 RESID 4 (V): H 8.213 8.213 8.476 -0.263 RESID 5 (L): N 129.714 129.714 126.911 2.803 RESID 5 (L): HA 4.475 4.475 4.775 -0.300 RESID 5 (L): C 173.133 173.133 174.749 -1.616 RESID 5 (L): CA 52.661 52.661 52.671 -0.010 RESID 5 (L): CB 41.799 41.799 43.007 -1.208 RESID 5 (L): H 8.400 8.400 8.318 0.082 RESID 6 (L): N 129.544 129.544 130.356 -0.812 RESID 6 (L): HA 4.557 4.557 4.695 -0.138 RESID 6 (L): C 173.758 173.758 174.913 -1.155 RESID 6 (L): CA 53.528 53.528 53.371 0.157 RESID 6 (L): CB 43.517 43.517 42.487 1.030 RESID 6 (L): H 8.854 8.854 8.722 0.132 RESID 7 (V): N 126.599 126.599 128.888 -2.289 RESID 7 (V): HA 4.495 4.495 4.294 0.201 RESID 7 (V): C 174.022 174.022 175.071 -1.049 RESID 7 (V): CA 61.676 61.676 61.802 -0.126 RESID 7 (V): CB 32.228 32.228 30.534 1.694 RESID 7 (V): H 8.931 8.931 8.441 0.490 RESID 8 (I): N 126.316 126.316 128.246 -1.930 RESID 8 (I): HA 4.558 4.558 4.393 0.165 RESID 8 (I): C 174.575 174.575 174.700 -0.125 RESID 8 (I): CA 59.755 59.755 60.455 -0.700 RESID 8 (I): CB 41.057 41.057 40.081 0.975 RESID 8 (I): H 8.846 8.846 8.687 0.159 RESID 9 (S): N 117.819 117.819 118.964 -1.145 RESID 9 (S): HA 4.823 4.823 4.638 0.185 RESID 9 (S): C 175.176 175.176 174.352 0.824 RESID 9 (S): CA 56.959 56.959 56.656 0.303 RESID 9 (S): CB 65.618 65.618 65.614 0.004 RESID 9 (S): H 8.537 8.537 8.401 0.136 RESID 10 (T): N 114.455 114.455 116.663 -2.208 RESID 10 (T): HA 4.326 4.326 4.193 0.133 RESID 10 (T): C 173.710 173.710 174.067 -0.357 RESID 10 (T): CA 62.303 62.303 64.347 -2.044 RESID 10 (T): CB 68.721 68.721 68.915 -0.194 RESID 10 (T): H 7.930 7.930 8.464 -0.534 RESID 11 (D): N 120.935 120.935 121.918 -0.983 RESID 11 (D): HA 4.965 4.965 4.924 0.041 RESID 11 (D): CA 52.772 52.772 52.903 -0.131 RESID 11 (D): CB 42.329 42.329 41.785 0.544 RESID 11 (D): H 7.713 7.713 7.435 0.278 RESID 12 (T): HA 4.003 4.003 4.053 -0.050 RESID 12 (T): C 176.141 176.141 175.877 0.264 RESID 12 (T): CA 64.742 64.742 65.580 -0.838 RESID 12 (T): CB 68.620 68.620 68.930 -0.310 RESID 13 (N): N 121.260 121.260 120.075 1.185 RESID 13 (N): HA 4.547 4.547 4.568 -0.021 RESID 13 (N): C 177.821 177.821 177.022 0.799 RESID 13 (N): CA 56.017 56.017 56.188 -0.171 RESID 13 (N): CB 38.150 38.150 38.384 -0.234 RESID 13 (N): H 8.618 8.618 7.968 0.650 RESID 14 (I): N 120.595 120.595 121.491 -0.896 RESID 14 (I): HA 3.924 3.924 3.843 0.081 RESID 14 (I): C 177.533 177.533 177.790 -0.257 RESID 14 (I): CA 63.172 63.172 63.549 -0.377 RESID 14 (I): CB 37.182 37.182 37.210 -0.028 RESID 14 (I): H 7.728 7.728 7.511 0.217 RESID 15 (I): N 118.896 118.896 120.079 -1.183 RESID 15 (I): HA 3.612 3.612 3.630 -0.018 RESID 15 (I): C 177.052 177.052 178.273 -1.221 RESID 15 (I): CA 63.429 63.429 66.094 -2.666 RESID 15 (I): CB 36.900 36.900 37.569 -0.669 RESID 15 (I): H 7.452 7.452 8.109 -0.657 RESID 16 (S): N 114.833 114.833 114.651 0.182 RESID 16 (S): HA 4.057 4.057 4.042 0.015 RESID 16 (S): C 176.427 176.427 176.563 -0.136 RESID 16 (S): CA 61.598 61.598 61.543 0.055 RESID 16 (S): CB 62.681 62.681 62.810 -0.129 RESID 16 (S): H 7.981 7.981 7.970 0.011 RESID 17 (S): N 116.552 116.552 118.211 -1.659 RESID 17 (S): HA 4.250 4.250 4.165 0.085 RESID 17 (S): C 176.908 176.908 176.577 0.331 RESID 17 (S): CA 61.301 61.301 62.322 -1.021 RESID 17 (S): CB 62.948 62.948 63.087 -0.139 RESID 17 (S): H 7.732 7.732 7.877 -0.145 RESID 18 (V): N 121.898 121.898 122.219 -0.321 RESID 18 (V): HA 3.671 3.671 3.800 -0.129 RESID 18 (V): C 178.014 178.014 177.848 0.166 RESID 18 (V): CA 66.150 66.150 66.054 0.096 RESID 18 (V): CB 31.615 31.615 30.973 0.642 RESID 18 (V): H 8.115 8.115 7.988 0.127 RESID 19 (Q): N 120.652 120.652 119.749 0.903 RESID 19 (Q): HA 3.250 3.250 2.935 0.315 RESID 19 (Q): C 177.581 177.581 178.057 -0.476 RESID 19 (Q): CA 59.410 59.410 59.027 0.383 RESID 19 (Q): CB 28.150 28.150 28.091 0.059 RESID 19 (Q): H 8.293 8.293 7.869 0.424 RESID 20 (E): N 118.756 118.756 117.944 0.812 RESID 20 (E): HA 3.927 3.927 3.827 0.100 RESID 20 (E): C 178.783 178.783 179.043 -0.260 RESID 20 (E): CA 58.953 58.953 58.406 0.547 RESID 20 (E): CB 29.061 29.061 29.032 0.029 RESID 20 (E): H 7.929 7.929 7.575 0.354 RESID 21 (R): N 118.499 118.499 119.940 -1.441 RESID 21 (R): HA 4.080 4.080 4.129 -0.049 RESID 21 (R): C 178.615 178.615 178.801 -0.186 RESID 21 (R): CA 58.730 58.730 59.652 -0.922 RESID 21 (R): CB 29.846 29.846 30.232 -0.386 RESID 21 (R): H 7.664 7.664 8.001 -0.337 RESID 22 (A): N 122.068 122.068 120.968 1.100 RESID 22 (A): HA 4.389 4.389 4.275 0.114 RESID 22 (A): C 178.903 178.903 179.346 -0.443 RESID 22 (A): CA 55.271 55.271 55.110 0.161 RESID 22 (A): CB 17.817 17.817 18.594 -0.777 RESID 22 (A): H 8.276 8.276 8.143 0.133 RESID 23 (K): N 116.347 116.347 116.402 -0.055 RESID 23 (K): HA 4.172 4.172 4.144 0.028 RESID 23 (K): C 177.773 177.773 178.293 -0.520 RESID 23 (K): CA 58.686 58.686 58.531 0.155 RESID 23 (K): CB 32.287 32.287 32.447 -0.160 RESID 23 (K): H 8.156 8.156 7.706 0.450 RESID 24 (H): N 116.403 116.403 115.986 0.417 RESID 24 (H): HA 4.420 4.420 4.532 -0.112 RESID 24 (H): CA 57.931 57.931 57.864 0.067 RESID 24 (H): CB 30.724 30.724 30.138 0.586 RESID 24 (H): H 7.588 7.588 7.730 -0.142 RESID 25 (N): HA 4.568 4.568 4.641 -0.073 RESID 25 (N): C 173.902 173.902 175.362 -1.460 RESID 25 (N): CA 54.153 54.153 54.822 -0.668 RESID 25 (N): CB 41.028 41.028 40.145 0.883 RESID 26 (Y): N 118.565 118.565 119.233 -0.668 RESID 26 (Y): HA 4.996 4.996 4.785 0.211 RESID 26 (Y): CA 55.793 55.793 55.813 -0.020 RESID 26 (Y): CB 39.387 39.387 39.327 0.060 RESID 26 (Y): H 8.039 8.039 7.920 0.119 RESID 27 (P): HA 4.442 4.442 4.434 0.008 RESID 27 (P): C 177.193 177.193 177.361 -0.168 RESID 27 (P): CA 62.903 62.903 63.907 -1.004 RESID 27 (P): CB 32.278 32.278 32.274 0.004 RESID 28 (G): N 110.089 110.089 107.027 3.062 RESID 28 (G): CA 46.992 46.992 45.385 1.607 RESID 28 (G): H 8.567 8.567 8.619 -0.052 RESID 29 (R): HA 4.227 4.227 4.111 0.116 RESID 29 (R): CA 56.887 56.887 57.525 -0.638 RESID 29 (R): CB 28.870 28.870 29.996 -1.126 RESID 30 (Y): HA 4.716 4.716 4.484 0.232 RESID 30 (Y): C 173.493 173.493 175.285 -1.792 RESID 30 (Y): CA 63.528 63.528 59.426 4.102 RESID 30 (Y): CB 39.452 39.452 38.606 0.846 RESID 31 (I): N 118.868 118.868 117.572 1.296 RESID 31 (I): HA 5.093 5.093 4.811 0.282 RESID 31 (I): C 175.128 175.128 175.268 -0.140 RESID 31 (I): CA 59.646 59.646 59.812 -0.166 RESID 31 (I): CB 40.302 40.302 38.550 1.752 RESID 31 (I): H 7.719 7.719 7.576 0.143 RESID 32 (R): N 125.353 125.353 127.410 -2.057 RESID 32 (R): HA 4.916 4.916 4.729 0.187 RESID 32 (R): C 174.431 174.431 174.481 -0.050 RESID 32 (R): CA 53.599 53.599 53.947 -0.348 RESID 32 (R): CB 34.801 34.801 34.532 0.269 RESID 32 (R): H 9.246 9.246 9.062 0.184 RESID 33 (T): N 116.017 116.017 112.632 3.385 RESID 33 (T): HA 5.167 5.167 5.302 -0.135 RESID 33 (T): C 173.325 173.325 173.322 0.003 RESID 33 (T): CA 61.031 61.031 59.990 1.041 RESID 33 (T): CB 70.351 70.351 71.518 -1.167 RESID 33 (T): H 8.568 8.568 8.228 0.340 RESID 34 (A): N 126.429 126.429 125.055 1.374 RESID 34 (A): HA 4.844 4.844 5.047 -0.203 RESID 34 (A): C 175.898 175.898 176.298 -0.400 RESID 34 (A): CA 50.522 50.522 50.283 0.239 RESID 34 (A): CB 19.981 19.981 20.851 -0.870 RESID 34 (A): H 8.729 8.729 8.453 0.276 RESID 35 (T): N 116.630 116.630 118.325 -1.695 RESID 35 (T): HA 4.578 4.578 4.584 -0.006 RESID 35 (T): C 173.373 173.373 174.431 -1.058 RESID 35 (T): CA 61.683 61.683 63.505 -1.822 RESID 35 (T): CB 70.732 70.732 70.095 0.637 RESID 35 (T): H 10.129 10.129 8.491 1.638 RESID 36 (S): N 113.402 113.402 113.084 0.318 RESID 36 (S): HA 4.836 4.836 4.756 0.080 RESID 36 (S): C 174.458 174.458 174.838 -0.380 RESID 36 (S): CA 56.524 56.524 55.165 1.359 RESID 36 (S): CB 66.884 66.884 65.385 1.499 RESID 36 (S): H 7.632 7.632 7.436 0.196 RESID 37 (S): N 116.371 116.371 119.834 -3.463 RESID 37 (S): HA 4.069 4.069 4.261 -0.192 RESID 37 (S): C 176.403 176.403 176.351 0.052 RESID 37 (S): CA 61.535 61.535 61.805 -0.270 RESID 37 (S): CB 62.527 62.527 62.905 -0.378 RESID 37 (S): H 8.898 8.898 8.823 0.075 RESID 38 (Q): N 121.235 121.235 120.937 0.298 RESID 38 (Q): HA 3.878 3.878 4.078 -0.200 RESID 38 (Q): C 177.533 177.533 177.907 -0.374 RESID 38 (Q): CA 58.904 58.904 58.821 0.083 RESID 38 (Q): CB 27.762 27.762 27.843 -0.081 RESID 38 (Q): H 8.360 8.360 7.700 0.660 RESID 39 (D): N 118.782 118.782 120.103 -1.321 RESID 39 (D): HA 4.388 4.388 4.429 -0.041 RESID 39 (D): C 178.158 178.158 178.677 -0.519 RESID 39 (D): CA 57.465 57.465 56.737 0.728 RESID 39 (D): CB 41.077 41.077 40.342 0.736 RESID 39 (D): H 7.819 7.819 8.181 -0.362 RESID 40 (I): N 117.989 117.989 120.180 -2.191 RESID 40 (I): HA 3.554 3.554 3.617 -0.063 RESID 40 (I): C 176.908 176.908 178.060 -1.152 RESID 40 (I): CA 64.315 64.315 65.290 -0.975 RESID 40 (I): CB 36.541 36.541 37.900 -1.359 RESID 40 (I): H 7.463 7.463 8.062 -0.599 RESID 41 (R): N 119.009 119.009 118.711 0.298 RESID 41 (R): HA 3.852 3.852 3.878 -0.026 RESID 41 (R): C 178.951 178.951 178.364 0.587 RESID 41 (R): CA 60.212 60.212 60.164 0.048 RESID 41 (R): CB 29.311 29.311 29.876 -0.565 RESID 41 (R): H 7.906 7.906 7.821 0.085 RESID 42 (D): N 120.482 120.482 119.363 1.119 RESID 42 (D): HA 4.394 4.394 4.429 -0.035 RESID 42 (D): C 179.216 179.216 178.688 0.528 RESID 42 (D): CA 57.542 57.542 57.281 0.261 RESID 42 (D): CB 40.597 40.597 40.727 -0.130 RESID 42 (D): H 8.344 8.344 7.917 0.427 RESID 43 (I): N 122.521 122.521 120.049 2.472 RESID 43 (I): HA 3.524 3.524 3.723 -0.199 RESID 43 (I): C 176.282 176.282 178.033 -1.751 RESID 43 (I): CA 65.488 65.488 65.058 0.430 RESID 43 (I): CB 38.049 38.049 38.178 -0.129 RESID 43 (I): H 8.519 8.519 7.463 1.056 RESID 44 (I): N 120.597 120.597 120.508 0.089 RESID 44 (I): HA 3.554 3.554 3.506 0.048 RESID 44 (I): C 177.941 177.941 177.980 -0.039 RESID 44 (I): CA 64.518 64.518 65.314 -0.796 RESID 44 (I): CB 36.409 36.409 37.431 -1.022 RESID 44 (I): H 8.185 8.185 8.132 0.053 RESID 45 (K): N 118.708 118.708 118.623 0.085 RESID 45 (K): HA 3.960 3.960 3.882 0.078 RESID 45 (K): C 178.855 178.855 179.088 -0.233 RESID 45 (K): CA 59.597 59.597 60.066 -0.469 RESID 45 (K): CB 32.085 32.085 32.031 0.054 RESID 45 (K): H 7.923 7.923 8.266 -0.343 RESID 46 (S): N 113.741 113.741 114.450 -0.709 RESID 46 (S): HA 4.377 4.377 4.298 0.079 RESID 46 (S): C 175.729 175.729 176.441 -0.712 RESID 46 (S): CA 60.566 60.566 60.766 -0.200 RESID 46 (S): CB 63.479 63.479 62.885 0.594 RESID 46 (S): H 7.921 7.921 7.698 0.223 RESID 47 (M): N 119.745 119.745 119.856 -0.111 RESID 47 (M): HA 4.607 4.607 4.707 -0.100 RESID 47 (M): C 177.557 177.557 178.291 -0.734 RESID 47 (M): CA 55.646 55.646 56.168 -0.522 RESID 47 (M): CB 32.363 32.363 31.467 0.896 RESID 47 (M): H 7.855 7.855 7.755 0.100 RESID 48 (K): N 120.595 120.595 118.757 1.838 RESID 48 (K): HA 4.077 4.077 4.206 -0.129 RESID 48 (K): C 176.860 176.860 178.308 -1.448 RESID 48 (K): CA 58.000 58.000 59.170 -1.170 RESID 48 (K): CB 32.278 32.278 32.101 0.177 RESID 48 (K): H 7.682 7.682 7.676 0.006 RESID 49 (D): N 118.386 118.386 117.156 1.230 RESID 49 (D): HA 4.593 4.593 4.579 0.014 RESID 49 (D): C 175.417 175.417 176.549 -1.132 RESID 49 (D): CA 55.131 55.131 55.000 0.131 RESID 49 (D): CB 40.784 40.784 41.665 -0.881 RESID 49 (D): H 8.314 8.314 8.039 0.275 RESID 50 (N): N 115.136 115.136 117.802 -2.666 RESID 50 (N): HA 4.724 4.724 4.793 -0.069 RESID 50 (N): CA 53.047 53.047 52.441 0.606 RESID 50 (N): CB 39.933 39.933 39.752 0.181 RESID 50 (N): H 7.794 7.794 7.974 -0.180 RESID 51 (G): C 174.359 174.359 173.987 0.372 RESID 51 (G): CA 45.950 45.950 43.984 1.966 RESID 52 (K): N 122.683 122.683 116.432 6.251 RESID 52 (K): HA 4.561 4.561 4.187 0.374 RESID 52 (K): CA 54.153 54.153 56.612 -2.459 RESID 52 (K): CB 32.278 32.278 31.503 0.775 RESID 52 (K): H 8.035 8.035 8.466 -0.431 RESID 53 (P): HA 5.083 5.083 5.049 0.034 RESID 53 (P): C 175.345 175.345 175.884 -0.539 RESID 53 (P): CA 62.405 62.405 62.396 0.009 RESID 53 (P): CB 33.069 33.069 32.771 0.298 RESID 54 (L): N 118.103 118.103 119.213 -1.110 RESID 54 (L): HA 4.970 4.970 5.019 -0.049 RESID 54 (L): C 174.383 174.383 175.403 -1.020 RESID 54 (L): CA 54.011 54.011 53.845 0.166 RESID 54 (L): CB 47.981 47.981 47.064 0.917 RESID 54 (L): H 8.138 8.138 8.463 -0.325 RESID 55 (V): N 124.786 124.786 120.889 3.897 RESID 55 (V): HA 4.407 4.407 4.447 -0.040 RESID 55 (V): C 173.469 173.469 173.849 -0.380 RESID 55 (V): CA 61.163 61.163 61.597 -0.434 RESID 55 (V): CB 32.868 32.868 34.574 -1.706 RESID 55 (V): H 8.877 8.877 8.597 0.280 RESID 56 (V): N 126.202 126.202 126.873 -0.671 RESID 56 (V): HA 4.705 4.705 4.858 -0.153 RESID 56 (V): C 174.143 174.143 175.484 -1.341 RESID 56 (V): CA 59.298 59.298 60.111 -0.813 RESID 56 (V): CB 33.676 33.676 32.588 1.088 RESID 56 (V): H 8.912 8.912 8.373 0.539 RESID 57 (F): N 125.409 125.409 127.650 -2.241 RESID 57 (F): HA 4.838 4.838 4.789 0.049 RESID 57 (F): C 175.225 175.225 176.048 -0.823 RESID 57 (F): CA 57.230 57.230 57.341 -0.111 RESID 57 (F): CB 39.979 39.979 40.283 -0.304 RESID 57 (F): H 8.909 8.909 9.064 -0.155 RESID 58 (V): N 124.333 124.333 124.979 -0.646 RESID 58 (V): HA 4.234 4.234 3.927 0.307 RESID 58 (V): C 174.046 174.046 174.892 -0.846 RESID 58 (V): CA 62.284 62.284 62.584 -0.300 RESID 58 (V): CB 32.350 32.350 30.409 1.942 RESID 58 (V): H 8.847 8.847 8.204 0.643 RESID 59 (N): N 125.862 125.862 125.525 0.337 RESID 59 (N): HA 4.916 4.916 4.804 0.112 RESID 59 (N): C 174.816 174.816 175.238 -0.422 RESID 59 (N): CA 52.167 52.167 52.166 0.001 RESID 59 (N): CB 38.342 38.342 39.675 -1.333 RESID 59 (N): H 8.551 8.551 7.964 0.587 RESID 60 (G): N 111.646 111.646 114.146 -2.500 RESID 60 (G): C 174.070 174.070 173.618 0.452 RESID 60 (G): CA 45.539 45.539 45.071 0.468 RESID 60 (G): H 8.624 8.624 8.935 -0.311 RESID 61 (A): N 121.558 121.558 122.459 -0.901 RESID 61 (A): HA 4.281 4.281 4.671 -0.391 RESID 61 (A): C 176.772 176.772 175.886 0.886 RESID 61 (A): CA 52.307 52.307 51.335 0.972 RESID 61 (A): CB 18.467 18.467 20.851 -2.384 RESID 61 (A): H 7.241 7.241 7.447 -0.206 RESID 62 (S): N 117.883 117.883 114.056 3.827 RESID 62 (S): HA 4.559 4.559 4.706 -0.147 RESID 62 (S): CA 56.879 56.879 56.244 0.635 RESID 62 (S): CB 65.213 65.213 64.862 0.351 RESID 62 (S): H 8.926 8.926 8.594 0.332 RESID 63 (Q): HA 3.939 3.939 4.083 -0.144 RESID 63 (Q): CA 58.673 58.673 58.842 -0.169 RESID 63 (Q): CB 28.029 28.029 28.363 -0.334 RESID 64 (N): HA 4.485 4.485 4.425 0.060 RESID 64 (N): C 177.028 177.028 177.337 -0.309 RESID 64 (N): CA 56.169 56.169 56.134 0.035 RESID 64 (N): CB 38.226 38.226 38.071 0.155 RESID 65 (D): N 121.501 121.501 120.378 1.123 RESID 65 (D): HA 4.360 4.360 4.510 -0.150 RESID 65 (D): C 177.773 177.773 178.218 -0.445 RESID 65 (D): CA 57.536 57.536 57.499 0.037 RESID 65 (D): CB 40.276 40.276 40.728 -0.452 RESID 65 (D): H 7.817 7.817 7.627 0.190 RESID 66 (V): N 120.142 120.142 120.613 -0.471 RESID 66 (V): HA 3.356 3.356 3.481 -0.125 RESID 66 (V): C 177.749 177.749 177.655 0.094 RESID 66 (V): CA 66.871 66.871 66.893 -0.022 RESID 66 (V): CB 31.330 31.330 31.542 -0.212 RESID 66 (V): H 7.815 7.815 7.718 0.097 RESID 67 (N): N 119.575 119.575 117.872 1.703 RESID 67 (N): HA 4.419 4.419 4.395 0.024 RESID 67 (N): C 177.413 177.413 177.783 -0.370 RESID 67 (N): CA 56.299 56.299 56.724 -0.425 RESID 67 (N): CB 37.746 37.746 38.099 -0.353 RESID 67 (N): H 8.359 8.359 8.453 -0.094 RESID 68 (E): N 121.218 121.218 119.999 1.219 RESID 68 (E): HA 4.134 4.134 4.039 0.095 RESID 68 (E): C 178.519 178.519 178.811 -0.292 RESID 68 (E): CA 59.631 59.631 58.909 0.722 RESID 68 (E): CB 28.972 28.972 29.169 -0.197 RESID 68 (E): H 8.348 8.348 7.493 0.855 RESID 69 (F): N 119.235 119.235 121.820 -2.585 RESID 69 (F): HA 3.764 3.764 3.994 -0.230 RESID 69 (F): C 175.946 175.946 177.035 -1.089 RESID 69 (F): CA 61.755 61.755 61.837 -0.082 RESID 69 (F): CB 38.206 38.206 38.881 -0.675 RESID 69 (F): H 8.206 8.206 8.320 -0.114 RESID 70 (Q): N 116.573 116.573 117.106 -0.533 RESID 70 (Q): HA 3.292 3.292 2.958 0.334 RESID 70 (Q): C 177.941 177.941 178.762 -0.821 RESID 70 (Q): CA 59.438 59.438 58.764 0.674 RESID 70 (Q): CB 28.909 28.909 28.451 0.458 RESID 70 (Q): H 8.045 8.045 7.970 0.075 RESID 71 (N): N 118.046 118.046 119.217 -1.171 RESID 71 (N): HA 4.414 4.414 4.465 -0.051 RESID 71 (N): C 178.206 178.206 177.905 0.301 RESID 71 (N): CA 55.980 55.980 56.018 -0.038 RESID 71 (N): CB 38.176 38.176 37.944 0.232 RESID 71 (N): H 8.305 8.305 8.485 -0.180 RESID 72 (E): N 121.444 121.444 121.000 0.444 RESID 72 (E): HA 4.019 4.019 3.996 0.023 RESID 72 (E): C 178.086 178.086 178.345 -0.259 RESID 72 (E): CA 58.742 58.742 59.159 -0.417 RESID 72 (E): CB 28.947 28.947 29.469 -0.522 RESID 72 (E): H 8.488 8.488 7.951 0.537 RESID 73 (A): N 121.841 121.841 121.700 0.141 RESID 73 (A): HA 3.644 3.644 3.880 -0.236 RESID 73 (A): C 179.576 179.576 179.244 0.332 RESID 73 (A): CA 55.743 55.743 55.162 0.581 RESID 73 (A): CB 17.209 17.209 17.953 -0.744 RESID 73 (A): H 8.524 8.524 8.047 0.477 RESID 74 (K): N 116.743 116.743 117.623 -0.880 RESID 74 (K): HA 4.202 4.202 4.116 0.086 RESID 74 (K): C 180.000 180.000 178.761 1.239 RESID 74 (K): CA 59.147 59.147 58.910 0.236 RESID 74 (K): CB 32.437 32.437 32.396 0.041 RESID 74 (K): H 7.756 7.756 7.830 -0.074 RESID 75 (K): N 120.312 120.312 117.545 2.767 RESID 75 (K): HA 4.004 4.004 4.263 -0.259 RESID 75 (K): C 178.326 178.326 178.368 -0.042 RESID 75 (K): CA 59.178 59.178 58.341 0.837 RESID 75 (K): CB 32.306 32.306 32.374 -0.068 RESID 75 (K): H 7.697 7.697 7.622 0.075 RESID 76 (E): N 114.648 114.648 117.471 -2.823 RESID 76 (E): HA 4.469 4.469 4.369 0.100 RESID 76 (E): C 176.331 176.331 176.910 -0.579 RESID 76 (E): CA 55.132 55.132 55.576 -0.444 RESID 76 (E): CB 29.889 29.889 29.593 0.295 RESID 76 (E): H 7.865 7.865 7.821 0.044 RESID 77 (G): N 108.984 108.984 106.752 2.232 RESID 77 (G): C 174.672 174.672 173.766 0.906 RESID 77 (G): CA 46.469 46.469 45.355 1.114 RESID 77 (G): H 7.799 7.799 7.741 0.058 RESID 78 (V): N 122.181 122.181 120.803 1.378 RESID 78 (V): HA 4.100 4.100 4.022 0.078 RESID 78 (V): C 175.249 175.249 175.403 -0.154 RESID 78 (V): CA 61.784 61.784 62.505 -0.721 RESID 78 (V): CB 33.569 33.569 32.138 1.431 RESID 78 (V): H 8.365 8.365 7.782 0.583 RESID 79 (S): N 123.710 123.710 123.535 0.175 RESID 79 (S): HA 4.514 4.514 4.576 -0.062 RESID 79 (S): C 172.844 172.844 173.056 -0.212 RESID 79 (S): CA 58.149 58.149 58.242 -0.093 RESID 79 (S): CB 63.880 63.880 64.108 -0.228 RESID 79 (S): H 8.648 8.648 8.097 0.551 RESID 80 (Y): N 119.009 119.009 117.252 1.757 RESID 80 (Y): HA 5.876 5.876 5.458 0.418 RESID 80 (Y): C 172.772 172.772 174.014 -1.242 RESID 80 (Y): CA 55.520 55.520 56.421 -0.901 RESID 80 (Y): CB 41.612 41.612 42.255 -0.643 RESID 80 (Y): H 7.969 7.969 7.827 0.142 RESID 81 (D): N 120.595 120.595 123.594 -2.999 RESID 81 (D): HA 4.916 4.916 4.987 -0.071 RESID 81 (D): C 173.998 173.998 174.946 -0.948 RESID 81 (D): CA 52.537 52.537 53.829 -1.292 RESID 81 (D): CB 44.729 44.729 44.699 0.030 RESID 81 (D): H 8.564 8.564 8.864 -0.300 RESID 82 (V): N 121.048 121.048 123.658 -2.610 RESID 82 (V): HA 4.815 4.815 4.341 0.474 RESID 82 (V): C 174.527 174.527 175.635 -1.108 RESID 82 (V): CA 61.454 61.454 62.388 -0.934 RESID 82 (V): CB 34.085 34.085 32.451 1.634 RESID 82 (V): H 8.632 8.632 8.629 0.003 RESID 83 (L): N 131.572 131.572 130.911 0.661 RESID 83 (L): HA 4.621 4.621 4.733 -0.112 RESID 83 (L): C 172.484 172.484 174.839 -2.355 RESID 83 (L): CA 53.568 53.568 53.926 -0.358 RESID 83 (L): CB 44.551 44.551 44.301 0.250 RESID 83 (L): H 9.160 9.160 8.882 0.278 RESID 84 (K): N 126.882 126.882 127.931 -1.049 RESID 84 (K): HA 5.431 5.431 5.220 0.211 RESID 84 (K): C 175.609 175.609 175.634 -0.025 RESID 84 (K): CA 54.252 54.252 55.481 -1.229 RESID 84 (K): CB 34.035 34.035 33.460 0.575 RESID 84 (K): H 8.618 8.618 8.650 -0.032 RESID 85 (S): N 116.290 116.290 120.648 -4.358 RESID 85 (S): HA 4.697 4.697 4.743 -0.046 RESID 85 (S): C 174.046 174.046 173.035 1.011 RESID 85 (S): CA 57.502 57.502 57.583 -0.081 RESID 85 (S): CB 64.030 64.030 66.481 -2.451 RESID 85 (S): H 7.909 7.909 8.490 -0.581 RESID 86 (T): N 115.497 115.497 115.539 -0.042 RESID 86 (T): HA 4.349 4.349 4.625 -0.276 RESID 86 (T): C 172.147 172.147 173.620 -1.473 RESID 86 (T): CA 61.225 61.225 60.954 0.271 RESID 86 (T): CB 68.857 68.857 68.313 0.544 RESID 86 (T): H 8.782 8.782 8.395 0.387 RESID 87 (D): N 124.446 124.446 125.035 -0.589 RESID 87 (D): HA 5.172 5.172 4.802 0.370 RESID 87 (D): CA 50.526 50.526 52.541 -2.014 RESID 87 (D): CB 42.355 42.355 43.817 -1.462 RESID 87 (D): H 8.731 8.731 8.021 0.710 RESID 88 (P): HA 4.082 4.082 4.405 -0.323 RESID 88 (P): C 178.759 178.759 177.508 1.251 RESID 88 (P): CA 64.996 64.996 65.020 -0.024 RESID 88 (P): CB 32.253 32.253 32.727 -0.474 RESID 89 (E): N 119.745 119.745 117.610 2.135 RESID 89 (E): HA 4.168 4.168 4.160 0.008 RESID 89 (E): C 178.446 178.446 178.749 -0.303 RESID 89 (E): CA 58.996 58.996 58.667 0.329 RESID 89 (E): CB 28.433 28.433 29.030 -0.597 RESID 89 (E): H 8.098 8.098 8.051 0.047 RESID 90 (E): N 122.691 122.691 122.323 0.368 RESID 90 (E): HA 4.051 4.051 4.371 -0.320 RESID 90 (E): C 178.711 178.711 178.825 -0.114 RESID 90 (E): CA 59.006 59.006 58.941 0.065 RESID 90 (E): CB 29.674 29.674 29.888 -0.214 RESID 90 (E): H 7.385 7.385 8.060 -0.675 RESID 91 (L): N 116.573 116.573 118.683 -2.110 RESID 91 (L): HA 3.869 3.869 4.026 -0.157 RESID 91 (L): C 177.845 177.845 179.267 -1.422 RESID 91 (L): CA 58.367 58.367 57.842 0.525 RESID 91 (L): CB 43.623 43.623 41.911 1.712 RESID 91 (L): H 8.193 8.193 7.914 0.279 RESID 92 (T): N 114.081 114.081 114.672 -0.591 RESID 92 (T): HA 3.730 3.730 4.065 -0.335 RESID 92 (T): C 178.158 178.158 176.503 1.655 RESID 92 (T): CA 67.738 67.738 67.649 0.089 RESID 92 (T): CB 68.875 68.875 68.571 0.304 RESID 92 (T): H 8.049 8.049 7.720 0.329 RESID 93 (Q): N 120.734 120.734 120.654 0.080 RESID 93 (Q): HA 4.023 4.023 4.089 -0.066 RESID 93 (Q): C 178.374 178.374 178.353 0.021 RESID 93 (Q): CA 59.177 59.177 58.943 0.234 RESID 93 (Q): CB 27.867 27.867 28.328 -0.461 RESID 93 (Q): H 8.193 8.193 8.084 0.109 RESID 94 (R): N 118.386 118.386 119.758 -1.372 RESID 94 (R): HA 4.143 4.143 4.398 -0.255 RESID 94 (R): C 179.985 179.985 179.080 0.905 RESID 94 (R): CA 57.787 57.787 57.580 0.207 RESID 94 (R): CB 29.483 29.483 29.742 -0.260 RESID 94 (R): H 8.438 8.438 7.858 0.580 RESID 95 (V): N 121.388 121.388 120.152 1.236 RESID 95 (V): HA 3.359 3.359 3.563 -0.204 RESID 95 (V): C 176.547 176.547 177.505 -0.958 RESID 95 (V): CA 67.427 67.427 66.940 0.487 RESID 95 (V): CB 31.740 31.740 31.590 0.150 RESID 95 (V): H 8.262 8.262 8.034 0.228 RESID 96 (R): N 118.714 118.714 118.206 0.508 RESID 96 (R): HA 4.012 4.012 4.099 -0.087 RESID 96 (R): C 179.144 179.144 178.573 0.571 RESID 96 (R): CA 59.666 59.666 59.255 0.411 RESID 96 (R): CB 30.177 30.177 30.000 0.177 RESID 96 (R): H 7.930 7.930 8.005 -0.075 RESID 97 (E): N 118.159 118.159 119.316 -1.157 RESID 97 (E): HA 3.998 3.998 4.140 -0.142 RESID 97 (E): C 178.519 178.519 178.506 0.013 RESID 97 (E): CA 59.064 59.064 58.757 0.307 RESID 97 (E): CB 29.591 29.591 29.284 0.307 RESID 97 (E): H 8.258 8.258 8.214 0.044 RESID 98 (F): N 121.048 121.048 122.364 -1.316 RESID 98 (F): HA 4.153 4.153 4.222 -0.069 RESID 98 (F): C 177.148 177.148 177.406 -0.258 RESID 98 (F): CA 61.212 61.212 61.389 -0.177 RESID 98 (F): CB 39.860 39.860 39.427 0.433 RESID 98 (F): H 8.152 8.152 7.919 0.233 RESID 99 (L): N 117.083 117.083 116.288 0.795 RESID 99 (L): HA 3.754 3.754 3.739 0.015 RESID 99 (L): C 178.470 178.470 178.212 0.258 RESID 99 (L): CA 56.290 56.290 57.215 -0.925 RESID 99 (L): CB 41.003 41.003 41.261 -0.258 RESID 99 (L): H 7.980 7.980 7.889 0.091 RESID 100 (K): N 120.538 120.538 116.807 3.731 RESID 100 (K): HA 4.127 4.127 4.159 -0.032 RESID 100 (K): C 178.519 178.519 178.053 0.466 RESID 100 (K): CA 59.128 59.128 58.705 0.423 RESID 100 (K): CB 32.034 32.034 32.871 -0.837 RESID 100 (K): H 7.884 7.884 7.339 0.545 RESID 101 (T): N 111.476 111.476 111.650 -0.174 RESID 101 (T): HA 4.186 4.186 4.564 -0.378 RESID 101 (T): C 175.297 175.297 176.321 -1.024 RESID 101 (T): CA 63.285 63.285 63.933 -0.648 RESID 101 (T): CB 69.257 69.257 69.764 -0.507 RESID 101 (T): H 7.854 7.854 7.861 -0.007 RESID 102 (A): N 124.390 124.390 123.728 0.662 RESID 102 (A): HA 4.045 4.045 3.869 0.176 RESID 102 (A): C 178.014 178.014 179.612 -1.598 RESID 102 (A): CA 53.472 53.472 54.350 -0.878 RESID 102 (A): CB 18.606 18.606 17.859 0.747 RESID 102 (A): H 7.873 7.873 7.739 0.134 RESID 103 (G): N 105.868 105.868 104.521 1.347 RESID 103 (G): C 174.143 174.143 175.447 -1.304 RESID 103 (G): CA 45.564 45.564 46.476 -0.912 RESID 103 (G): H 7.980 7.980 8.264 -0.284 RESID 104 (S): N 115.271 115.271 115.006 0.265 RESID 104 (S): HA 4.430 4.430 4.540 -0.110 RESID 104 (S): C 174.575 174.575 175.397 -0.822 RESID 104 (S): CA 58.755 58.755 57.941 0.814 RESID 104 (S): CB 63.523 63.523 64.109 -0.586 RESID 104 (S): H 7.941 7.941 7.756 0.185 RESID 105 (L): N 123.200 123.200 123.436 -0.236 RESID 105 (L): HA 4.340 4.340 4.379 -0.039 RESID 105 (L): C 177.172 177.172 178.260 -1.088 RESID 105 (L): CA 54.975 54.975 55.044 -0.069 RESID 105 (L): CB 42.065 42.065 42.702 -0.637 RESID 105 (L): H 8.194 8.194 7.632 0.562 RESID 106 (E): N 120.595 120.595 118.220 2.375 RESID 106 (E): HA 4.187 4.187 4.281 -0.094 RESID 106 (E): C 173.974 173.974 176.181 -2.207 RESID 106 (E): CA 56.702 56.702 56.240 0.462 RESID 106 (E): CB 30.185 30.185 28.380 1.805 RESID 106 (E): H 8.248 8.248 8.887 -0.639 RESID 107 (H): N 125.693 125.693 119.295 6.398 RESID 107 (H): HA 4.396 4.396 4.617 -0.221 RESID 107 (H): CA 57.441 57.441 54.317 3.124 RESID 107 (H): CB 30.442 30.442 27.875 2.567 RESID 107 (H): H 7.963 7.963 7.544 0.419 N HA C CA CB H RESID 3 (K): 1.325 -0.363 -1.162 1.117 -1.135 0.546 RESID 4 (V): -2.185 0.804 0.221 -0.819 -0.087 -0.263 RESID 5 (L): 2.803 -0.300 -1.616 -0.010 -1.208 0.082 RESID 6 (L): -0.812 -0.138 -1.155 0.157 1.030 0.132 RESID 7 (V): -2.289 0.201 -1.049 -0.126 1.694 0.490 RESID 8 (I): -1.930 0.165 -0.125 -0.700 0.975 0.159 RESID 9 (S): -1.145 0.185 0.824 0.303 0.004 0.136 RESID 10 (T): -2.208 0.133 -0.357 -2.044 -0.194 -0.534 RESID 11 (D): -0.983 0.041 ----- -0.131 0.544 0.278 RESID 12 (T): ----- -0.050 0.264 -0.838 -0.310 ----- RESID 13 (N): 1.185 -0.021 0.799 -0.171 -0.234 0.650 RESID 14 (I): -0.896 0.081 -0.257 -0.377 -0.028 0.217 RESID 15 (I): -1.183 -0.018 -1.221 -2.666 -0.669 -0.657 RESID 16 (S): 0.182 0.015 -0.136 0.055 -0.129 0.011 RESID 17 (S): -1.659 0.085 0.331 -1.021 -0.139 -0.145 RESID 18 (V): -0.321 -0.129 0.166 0.096 0.642 0.127 RESID 19 (Q): 0.903 0.315 -0.476 0.383 0.059 0.424 RESID 20 (E): 0.812 0.100 -0.260 0.547 0.029 0.354 RESID 21 (R): -1.441 -0.049 -0.186 -0.922 -0.386 -0.337 RESID 22 (A): 1.100 0.114 -0.443 0.161 -0.777 0.133 RESID 23 (K): -0.055 0.028 -0.520 0.155 -0.160 0.450 RESID 24 (H): 0.417 -0.112 ----- 0.067 0.586 -0.142 RESID 25 (N): ----- -0.073 -1.460 -0.668 0.883 ----- RESID 26 (Y): -0.668 0.211 ----- -0.020 0.060 0.119 RESID 27 (P): ----- 0.008 -0.168 -1.004 0.004 ----- RESID 28 (G): 3.062 ----- ----- 1.607 ----- -0.052 RESID 29 (R): ----- 0.116 ----- -0.638 -1.126 ----- RESID 30 (Y): ----- 0.232 -1.792 4.102 0.846 ----- RESID 31 (I): 1.296 0.282 -0.140 -0.166 1.752 0.143 RESID 32 (R): -2.057 0.187 -0.050 -0.348 0.269 0.184 RESID 33 (T): 3.385 -0.135 0.003 1.041 -1.167 0.340 RESID 34 (A): 1.374 -0.203 -0.400 0.239 -0.870 0.276 RESID 35 (T): -1.695 -0.006 -1.058 -1.822 0.637 1.638 RESID 36 (S): 0.318 0.080 -0.380 1.359 1.499 0.196 RESID 37 (S): -3.463 -0.192 0.052 -0.270 -0.378 0.075 RESID 38 (Q): 0.298 -0.200 -0.374 0.083 -0.081 0.660 RESID 39 (D): -1.321 -0.041 -0.519 0.728 0.736 -0.362 RESID 40 (I): -2.191 -0.063 -1.152 -0.975 -1.359 -0.599 RESID 41 (R): 0.298 -0.026 0.587 0.048 -0.565 0.085 RESID 42 (D): 1.119 -0.035 0.528 0.261 -0.130 0.427 RESID 43 (I): 2.472 -0.199 -1.751 0.430 -0.129 1.056 RESID 44 (I): 0.089 0.048 -0.039 -0.796 -1.022 0.053 RESID 45 (K): 0.085 0.078 -0.233 -0.469 0.054 -0.343 RESID 46 (S): -0.709 0.079 -0.712 -0.200 0.594 0.223 RESID 47 (M): -0.111 -0.100 -0.734 -0.522 0.896 0.100 RESID 48 (K): 1.838 -0.129 -1.448 -1.170 0.177 0.006 RESID 49 (D): 1.230 0.014 -1.132 0.131 -0.881 0.275 RESID 50 (N): -2.666 -0.069 ----- 0.606 0.181 -0.180 RESID 51 (G): ----- ----- 0.372 1.966 ----- ----- RESID 52 (K): 6.251 0.374 ----- -2.459 0.775 -0.431 RESID 53 (P): ----- 0.034 -0.539 0.009 0.298 ----- RESID 54 (L): -1.110 -0.049 -1.020 0.166 0.917 -0.325 RESID 55 (V): 3.897 -0.040 -0.380 -0.434 -1.706 0.280 RESID 56 (V): -0.671 -0.153 -1.341 -0.813 1.088 0.539 RESID 57 (F): -2.241 0.049 -0.823 -0.111 -0.304 -0.155 RESID 58 (V): -0.646 0.307 -0.846 -0.300 1.942 0.643 RESID 59 (N): 0.337 0.112 -0.422 0.001 -1.333 0.587 RESID 60 (G): -2.500 ----- 0.452 0.468 ----- -0.311 RESID 61 (A): -0.901 -0.391 0.886 0.972 -2.384 -0.206 RESID 62 (S): 3.827 -0.147 ----- 0.635 0.351 0.332 RESID 63 (Q): ----- -0.144 ----- -0.169 -0.334 ----- RESID 64 (N): ----- 0.060 -0.309 0.035 0.155 ----- RESID 65 (D): 1.123 -0.150 -0.445 0.037 -0.452 0.190 RESID 66 (V): -0.471 -0.125 0.094 -0.022 -0.212 0.097 RESID 67 (N): 1.703 0.024 -0.370 -0.425 -0.353 -0.094 RESID 68 (E): 1.219 0.095 -0.292 0.722 -0.197 0.855 RESID 69 (F): -2.585 -0.230 -1.089 -0.082 -0.675 -0.114 RESID 70 (Q): -0.533 0.334 -0.821 0.674 0.458 0.075 RESID 71 (N): -1.171 -0.051 0.301 -0.038 0.232 -0.180 RESID 72 (E): 0.444 0.023 -0.259 -0.417 -0.522 0.537 RESID 73 (A): 0.141 -0.236 0.332 0.581 -0.744 0.477 RESID 74 (K): -0.880 0.086 1.239 0.236 0.041 -0.074 RESID 75 (K): 2.767 -0.259 -0.042 0.837 -0.068 0.075 RESID 76 (E): -2.823 0.100 -0.579 -0.444 0.295 0.044 RESID 77 (G): 2.232 ----- 0.906 1.114 ----- 0.058 RESID 78 (V): 1.378 0.078 -0.154 -0.721 1.431 0.583 RESID 79 (S): 0.175 -0.062 -0.212 -0.093 -0.228 0.551 RESID 80 (Y): 1.757 0.418 -1.242 -0.901 -0.643 0.142 RESID 81 (D): -2.999 -0.071 -0.948 -1.292 0.030 -0.300 RESID 82 (V): -2.610 0.474 -1.108 -0.934 1.634 0.003 RESID 83 (L): 0.661 -0.112 -2.355 -0.358 0.250 0.278 RESID 84 (K): -1.049 0.211 -0.025 -1.229 0.575 -0.032 RESID 85 (S): -4.358 -0.046 1.011 -0.081 -2.451 -0.581 RESID 86 (T): -0.042 -0.276 -1.473 0.271 0.544 0.387 RESID 87 (D): -0.589 0.370 ----- -2.014 -1.462 0.710 RESID 88 (P): ----- -0.323 1.251 -0.024 -0.474 ----- RESID 89 (E): 2.135 0.008 -0.303 0.329 -0.597 0.047 RESID 90 (E): 0.368 -0.320 -0.114 0.065 -0.214 -0.675 RESID 91 (L): -2.110 -0.157 -1.422 0.525 1.712 0.279 RESID 92 (T): -0.591 -0.335 1.655 0.089 0.304 0.329 RESID 93 (Q): 0.080 -0.066 0.021 0.234 -0.461 0.109 RESID 94 (R): -1.372 -0.255 0.905 0.207 -0.260 0.580 RESID 95 (V): 1.236 -0.204 -0.958 0.487 0.150 0.228 RESID 96 (R): 0.508 -0.087 0.571 0.411 0.177 -0.075 RESID 97 (E): -1.157 -0.142 0.013 0.307 0.307 0.044 RESID 98 (F): -1.316 -0.069 -0.258 -0.177 0.433 0.233 RESID 99 (L): 0.795 0.015 0.258 -0.925 -0.258 0.091 RESID 100 (K): 3.731 -0.032 0.466 0.423 -0.837 0.545 RESID 101 (T): -0.174 -0.378 -1.024 -0.648 -0.507 -0.007 RESID 102 (A): 0.662 0.176 -1.598 -0.878 0.747 0.134 RESID 103 (G): 1.347 ----- -1.304 -0.912 ----- -0.284 RESID 104 (S): 0.265 -0.110 -0.822 0.814 -0.586 0.185 RESID 105 (L): -0.236 -0.039 -1.088 -0.069 -0.637 0.562 RESID 106 (E): 2.375 -0.094 -2.207 0.462 1.805 -0.639 RESID 107 (H): 6.398 -0.221 ----- 3.124 2.567 0.419 DATA CS_STAT_INFO N RMS: 1.930 ppm Count: 95 Average Difference: -0.066 +/- 1.939 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 100 Average Difference: 0.011 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 95 Average Difference: 0.406 +/- 0.813 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 106 Average Difference: 0.068 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 100 Average Difference: -0.013 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 95 Average Difference: -0.139 +/- 0.381 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.814 -2.807 RESID 2 (G): CA 43.762 43.762 45.025 -1.263 RESID 3 (K): N 121.714 121.714 121.280 0.434 RESID 3 (K): HA 4.759 4.759 5.223 -0.464 RESID 3 (K): C 174.575 174.575 175.121 -0.546 RESID 3 (K): CA 55.894 55.894 55.436 0.458 RESID 3 (K): CB 34.690 34.690 36.670 -1.980 RESID 3 (K): H 8.349 8.349 7.883 0.466 RESID 4 (V): N 120.652 120.652 124.136 -3.484 RESID 4 (V): HA 5.313 5.313 4.699 0.614 RESID 4 (V): C 174.119 174.119 174.059 0.060 RESID 4 (V): CA 60.007 60.007 60.922 -0.915 RESID 4 (V): CB 35.415 35.415 34.885 0.530 RESID 4 (V): H 8.213 8.213 8.785 -0.572 RESID 5 (L): N 129.714 129.714 127.104 2.610 RESID 5 (L): HA 4.475 4.475 4.602 -0.127 RESID 5 (L): C 173.133 173.133 174.435 -1.302 RESID 5 (L): CA 52.661 52.661 52.898 -0.237 RESID 5 (L): CB 41.799 41.799 43.105 -1.306 RESID 5 (L): H 8.400 8.400 8.484 -0.084 RESID 6 (L): N 129.544 129.544 130.544 -1.000 RESID 6 (L): HA 4.557 4.557 4.604 -0.047 RESID 6 (L): C 173.758 173.758 174.868 -1.110 RESID 6 (L): CA 53.528 53.528 53.342 0.186 RESID 6 (L): CB 43.517 43.517 42.627 0.890 RESID 6 (L): H 8.854 8.854 8.830 0.024 RESID 7 (V): N 126.599 126.599 129.291 -2.692 RESID 7 (V): HA 4.495 4.495 4.167 0.328 RESID 7 (V): C 174.022 174.022 174.909 -0.887 RESID 7 (V): CA 61.676 61.676 62.757 -1.081 RESID 7 (V): CB 32.228 32.228 31.137 1.091 RESID 7 (V): H 8.931 8.931 8.502 0.429 RESID 8 (I): N 126.316 126.316 129.532 -3.216 RESID 8 (I): HA 4.558 4.558 4.366 0.192 RESID 8 (I): C 174.575 174.575 174.448 0.127 RESID 8 (I): CA 59.755 59.755 60.595 -0.840 RESID 8 (I): CB 41.057 41.057 40.067 0.990 RESID 8 (I): H 8.846 8.846 8.793 0.053 RESID 9 (S): N 117.819 117.819 120.902 -3.083 RESID 9 (S): HA 4.823 4.823 4.876 -0.053 RESID 9 (S): C 175.176 175.176 174.270 0.906 RESID 9 (S): CA 56.959 56.959 56.975 -0.016 RESID 9 (S): CB 65.618 65.618 67.151 -1.533 RESID 9 (S): H 8.537 8.537 8.633 -0.096 RESID 10 (T): N 114.455 114.455 113.070 1.385 RESID 10 (T): HA 4.326 4.326 4.174 0.152 RESID 10 (T): C 173.710 173.710 174.461 -0.751 RESID 10 (T): CA 62.303 62.303 63.977 -1.674 RESID 10 (T): CB 68.721 68.721 69.030 -0.309 RESID 10 (T): H 7.930 7.930 8.518 -0.588 RESID 11 (D): N 120.935 120.935 123.324 -2.389 RESID 11 (D): HA 4.965 4.965 4.832 0.133 RESID 11 (D): CA 52.772 52.772 53.751 -0.979 RESID 11 (D): CB 42.329 42.329 41.057 1.272 RESID 11 (D): H 7.713 7.713 7.947 -0.234 RESID 12 (T): HA 4.003 4.003 4.058 -0.055 RESID 12 (T): C 176.141 176.141 175.402 0.739 RESID 12 (T): CA 64.742 64.742 65.904 -1.162 RESID 12 (T): CB 68.620 68.620 69.105 -0.485 RESID 13 (N): N 121.260 121.260 120.319 0.941 RESID 13 (N): HA 4.547 4.547 4.438 0.109 RESID 13 (N): C 177.821 177.821 176.975 0.846 RESID 13 (N): CA 56.017 56.017 56.699 -0.682 RESID 13 (N): CB 38.150 38.150 38.012 0.138 RESID 13 (N): H 8.618 8.618 8.465 0.153 RESID 14 (I): N 120.595 120.595 119.968 0.627 RESID 14 (I): HA 3.924 3.924 3.872 0.052 RESID 14 (I): C 177.533 177.533 177.728 -0.195 RESID 14 (I): CA 63.172 63.172 62.615 0.557 RESID 14 (I): CB 37.182 37.182 37.196 -0.014 RESID 14 (I): H 7.728 7.728 7.513 0.215 RESID 15 (I): N 118.896 118.896 120.006 -1.110 RESID 15 (I): HA 3.612 3.612 3.626 -0.014 RESID 15 (I): C 177.052 177.052 178.195 -1.143 RESID 15 (I): CA 63.429 63.429 65.588 -2.159 RESID 15 (I): CB 36.900 36.900 37.425 -0.525 RESID 15 (I): H 7.452 7.452 7.475 -0.023 RESID 16 (S): N 114.833 114.833 115.668 -0.835 RESID 16 (S): HA 4.057 4.057 3.998 0.059 RESID 16 (S): C 176.427 176.427 176.651 -0.224 RESID 16 (S): CA 61.598 61.598 62.037 -0.439 RESID 16 (S): CB 62.681 62.681 62.788 -0.106 RESID 16 (S): H 7.981 7.981 8.296 -0.315 RESID 17 (S): N 116.552 116.552 118.677 -2.125 RESID 17 (S): HA 4.250 4.250 4.116 0.134 RESID 17 (S): C 176.908 176.908 176.542 0.366 RESID 17 (S): CA 61.301 61.301 62.266 -0.965 RESID 17 (S): CB 62.948 62.948 63.058 -0.110 RESID 17 (S): H 7.732 7.732 7.596 0.136 RESID 18 (V): N 121.898 121.898 122.065 -0.167 RESID 18 (V): HA 3.671 3.671 3.689 -0.018 RESID 18 (V): C 178.014 178.014 177.723 0.291 RESID 18 (V): CA 66.150 66.150 66.089 0.061 RESID 18 (V): CB 31.615 31.615 31.358 0.257 RESID 18 (V): H 8.115 8.115 7.789 0.326 RESID 19 (Q): N 120.652 120.652 119.625 1.027 RESID 19 (Q): HA 3.250 3.250 3.037 0.213 RESID 19 (Q): C 177.581 177.581 178.024 -0.443 RESID 19 (Q): CA 59.410 59.410 58.995 0.415 RESID 19 (Q): CB 28.150 28.150 28.045 0.105 RESID 19 (Q): H 8.293 8.293 7.760 0.533 RESID 20 (E): N 118.756 118.756 118.235 0.521 RESID 20 (E): HA 3.927 3.927 4.054 -0.127 RESID 20 (E): C 178.783 178.783 179.549 -0.766 RESID 20 (E): CA 58.953 58.953 58.852 0.101 RESID 20 (E): CB 29.061 29.061 29.046 0.015 RESID 20 (E): H 7.929 7.929 7.670 0.259 RESID 21 (R): N 118.499 118.499 119.331 -0.832 RESID 21 (R): HA 4.080 4.080 4.077 0.003 RESID 21 (R): C 178.615 178.615 178.692 -0.077 RESID 21 (R): CA 58.730 58.730 59.516 -0.786 RESID 21 (R): CB 29.846 29.846 30.164 -0.318 RESID 21 (R): H 7.664 7.664 7.842 -0.178 RESID 22 (A): N 122.068 122.068 122.044 0.024 RESID 22 (A): HA 4.389 4.389 4.389 -0.000 RESID 22 (A): C 178.903 178.903 179.612 -0.709 RESID 22 (A): CA 55.271 55.271 55.287 -0.016 RESID 22 (A): CB 17.817 17.817 18.659 -0.842 RESID 22 (A): H 8.276 8.276 8.123 0.153 RESID 23 (K): N 116.347 116.347 117.419 -1.072 RESID 23 (K): HA 4.172 4.172 4.150 0.022 RESID 23 (K): C 177.773 177.773 178.079 -0.306 RESID 23 (K): CA 58.686 58.686 59.176 -0.490 RESID 23 (K): CB 32.287 32.287 32.543 -0.256 RESID 23 (K): H 8.156 8.156 8.198 -0.042 RESID 24 (H): N 116.403 116.403 117.254 -0.851 RESID 24 (H): HA 4.420 4.420 4.424 -0.004 RESID 24 (H): CA 57.931 57.931 58.799 -0.868 RESID 24 (H): CB 30.724 30.724 30.167 0.557 RESID 24 (H): H 7.588 7.588 7.798 -0.210 RESID 25 (N): HA 4.568 4.568 4.527 0.041 RESID 25 (N): C 173.902 173.902 174.881 -0.979 RESID 25 (N): CA 54.153 54.153 54.476 -0.323 RESID 25 (N): CB 41.028 41.028 39.286 1.742 RESID 26 (Y): N 118.565 118.565 119.298 -0.733 RESID 26 (Y): HA 4.996 4.996 4.929 0.067 RESID 26 (Y): CA 55.793 55.793 55.193 0.600 RESID 26 (Y): CB 39.387 39.387 39.359 0.028 RESID 26 (Y): H 8.039 8.039 7.986 0.053 RESID 27 (P): HA 4.442 4.442 4.490 -0.048 RESID 27 (P): C 177.193 177.193 177.646 -0.453 RESID 27 (P): CA 62.903 62.903 62.924 -0.021 RESID 27 (P): CB 32.278 32.278 32.576 -0.298 RESID 28 (G): N 110.089 110.089 109.415 0.674 RESID 28 (G): CA 46.992 46.992 45.235 1.757 RESID 28 (G): H 8.567 8.567 8.801 -0.234 RESID 29 (R): HA 4.227 4.227 4.396 -0.169 RESID 29 (R): CA 56.887 56.887 56.625 0.262 RESID 29 (R): CB 28.870 28.870 31.799 -2.929 RESID 30 (Y): HA 4.716 4.716 4.559 0.157 RESID 30 (Y): C 173.493 173.493 175.228 -1.735 RESID 30 (Y): CA 63.528 63.528 59.509 4.019 RESID 30 (Y): CB 39.452 39.452 39.375 0.077 RESID 31 (I): N 118.868 118.868 118.496 0.372 RESID 31 (I): HA 5.093 5.093 4.692 0.401 RESID 31 (I): C 175.128 175.128 175.306 -0.178 RESID 31 (I): CA 59.646 59.646 60.731 -1.085 RESID 31 (I): CB 40.302 40.302 38.810 1.492 RESID 31 (I): H 7.719 7.719 7.487 0.232 RESID 32 (R): N 125.353 125.353 128.806 -3.453 RESID 32 (R): HA 4.916 4.916 4.898 0.018 RESID 32 (R): C 174.431 174.431 174.001 0.430 RESID 32 (R): CA 53.599 53.599 53.849 -0.250 RESID 32 (R): CB 34.801 34.801 34.834 -0.033 RESID 32 (R): H 9.246 9.246 8.994 0.252 RESID 33 (T): N 116.017 116.017 115.055 0.962 RESID 33 (T): HA 5.167 5.167 5.300 -0.133 RESID 33 (T): C 173.325 173.325 174.068 -0.743 RESID 33 (T): CA 61.031 61.031 60.145 0.886 RESID 33 (T): CB 70.351 70.351 70.514 -0.163 RESID 33 (T): H 8.568 8.568 8.431 0.137 RESID 34 (A): N 126.429 126.429 127.535 -1.106 RESID 34 (A): HA 4.844 4.844 4.686 0.158 RESID 34 (A): C 175.898 175.898 175.924 -0.026 RESID 34 (A): CA 50.522 50.522 50.864 -0.341 RESID 34 (A): CB 19.981 19.981 20.227 -0.246 RESID 34 (A): H 8.729 8.729 8.639 0.090 RESID 35 (T): N 116.630 116.630 117.436 -0.806 RESID 35 (T): HA 4.578 4.578 4.626 -0.048 RESID 35 (T): C 173.373 173.373 174.419 -1.046 RESID 35 (T): CA 61.683 61.683 61.373 0.310 RESID 35 (T): CB 70.732 70.732 70.008 0.724 RESID 35 (T): H 10.129 10.129 8.270 1.859 RESID 36 (S): N 113.402 113.402 114.529 -1.127 RESID 36 (S): HA 4.836 4.836 5.048 -0.212 RESID 36 (S): C 174.458 174.458 173.880 0.578 RESID 36 (S): CA 56.524 56.524 56.926 -0.402 RESID 36 (S): CB 66.884 66.884 65.388 1.496 RESID 36 (S): H 7.632 7.632 7.835 -0.203 RESID 37 (S): N 116.371 116.371 118.064 -1.693 RESID 37 (S): HA 4.069 4.069 4.135 -0.066 RESID 37 (S): C 176.403 176.403 176.020 0.383 RESID 37 (S): CA 61.535 61.535 61.996 -0.461 RESID 37 (S): CB 62.527 62.527 62.691 -0.164 RESID 37 (S): H 8.898 8.898 8.886 0.012 RESID 38 (Q): N 121.235 121.235 119.237 1.998 RESID 38 (Q): HA 3.878 3.878 4.086 -0.208 RESID 38 (Q): C 177.533 177.533 178.256 -0.723 RESID 38 (Q): CA 58.904 58.904 59.308 -0.404 RESID 38 (Q): CB 27.762 27.762 28.045 -0.283 RESID 38 (Q): H 8.360 8.360 8.739 -0.379 RESID 39 (D): N 118.782 118.782 119.756 -0.974 RESID 39 (D): HA 4.388 4.388 4.391 -0.003 RESID 39 (D): C 178.158 178.158 178.633 -0.475 RESID 39 (D): CA 57.465 57.465 57.438 0.028 RESID 39 (D): CB 41.077 41.077 40.536 0.541 RESID 39 (D): H 7.819 7.819 7.685 0.134 RESID 40 (I): N 117.989 117.989 121.135 -3.146 RESID 40 (I): HA 3.554 3.554 3.709 -0.155 RESID 40 (I): C 176.908 176.908 178.196 -1.288 RESID 40 (I): CA 64.315 64.315 65.422 -1.107 RESID 40 (I): CB 36.541 36.541 37.869 -1.328 RESID 40 (I): H 7.463 7.463 7.760 -0.297 RESID 41 (R): N 119.009 119.009 117.811 1.198 RESID 41 (R): HA 3.852 3.852 4.020 -0.168 RESID 41 (R): C 178.951 178.951 178.732 0.219 RESID 41 (R): CA 60.212 60.212 58.997 1.215 RESID 41 (R): CB 29.311 29.311 29.460 -0.149 RESID 41 (R): H 7.906 7.906 7.996 -0.090 RESID 42 (D): N 120.482 120.482 119.512 0.970 RESID 42 (D): HA 4.394 4.394 4.545 -0.151 RESID 42 (D): C 179.216 179.216 177.894 1.322 RESID 42 (D): CA 57.542 57.542 56.728 0.814 RESID 42 (D): CB 40.597 40.597 40.710 -0.113 RESID 42 (D): H 8.344 8.344 7.503 0.841 RESID 43 (I): N 122.521 122.521 120.035 2.486 RESID 43 (I): HA 3.524 3.524 3.659 -0.135 RESID 43 (I): C 176.282 176.282 178.232 -1.950 RESID 43 (I): CA 65.488 65.488 65.925 -0.437 RESID 43 (I): CB 38.049 38.049 38.311 -0.262 RESID 43 (I): H 8.519 8.519 7.999 0.520 RESID 44 (I): N 120.597 120.597 117.725 2.872 RESID 44 (I): HA 3.554 3.554 3.616 -0.062 RESID 44 (I): C 177.941 177.941 177.463 0.478 RESID 44 (I): CA 64.518 64.518 64.222 0.296 RESID 44 (I): CB 36.409 36.409 37.393 -0.984 RESID 44 (I): H 8.185 8.185 7.905 0.280 RESID 45 (K): N 118.708 118.708 120.350 -1.642 RESID 45 (K): HA 3.960 3.960 4.024 -0.064 RESID 45 (K): C 178.855 178.855 178.150 0.705 RESID 45 (K): CA 59.597 59.597 59.170 0.427 RESID 45 (K): CB 32.085 32.085 31.751 0.334 RESID 45 (K): H 7.923 7.923 7.704 0.219 RESID 46 (S): N 113.741 113.741 113.784 -0.043 RESID 46 (S): HA 4.377 4.377 4.320 0.057 RESID 46 (S): C 175.729 175.729 176.015 -0.286 RESID 46 (S): CA 60.566 60.566 61.044 -0.478 RESID 46 (S): CB 63.479 63.479 63.140 0.339 RESID 46 (S): H 7.921 7.921 7.447 0.474 RESID 47 (M): N 119.745 119.745 118.649 1.096 RESID 47 (M): HA 4.607 4.607 4.271 0.336 RESID 47 (M): C 177.557 177.557 177.221 0.336 RESID 47 (M): CA 55.646 55.646 55.472 0.174 RESID 47 (M): CB 32.363 32.363 31.578 0.784 RESID 47 (M): H 7.855 7.855 7.588 0.267 RESID 48 (K): N 120.595 120.595 118.092 2.503 RESID 48 (K): HA 4.077 4.077 4.048 0.029 RESID 48 (K): C 176.860 176.860 178.059 -1.199 RESID 48 (K): CA 58.000 58.000 58.457 -0.457 RESID 48 (K): CB 32.278 32.278 32.344 -0.066 RESID 48 (K): H 7.682 7.682 7.769 -0.087 RESID 49 (D): N 118.386 118.386 116.113 2.273 RESID 49 (D): HA 4.593 4.593 4.702 -0.109 RESID 49 (D): C 175.417 175.417 176.551 -1.134 RESID 49 (D): CA 55.131 55.131 54.899 0.232 RESID 49 (D): CB 40.784 40.784 41.797 -1.013 RESID 49 (D): H 8.314 8.314 7.780 0.534 RESID 50 (N): N 115.136 115.136 120.390 -5.254 RESID 50 (N): HA 4.724 4.724 4.645 0.079 RESID 50 (N): CA 53.047 53.047 54.055 -1.008 RESID 50 (N): CB 39.933 39.933 38.497 1.436 RESID 50 (N): H 7.794 7.794 7.793 0.001 RESID 51 (G): C 174.359 174.359 173.694 0.665 RESID 51 (G): CA 45.950 45.950 44.829 1.121 RESID 52 (K): N 122.683 122.683 120.234 2.449 RESID 52 (K): HA 4.561 4.561 4.798 -0.237 RESID 52 (K): CA 54.153 54.153 53.070 1.083 RESID 52 (K): CB 32.278 32.278 33.362 -1.084 RESID 52 (K): H 8.035 8.035 7.717 0.318 RESID 53 (P): HA 5.083 5.083 5.560 -0.477 RESID 53 (P): C 175.345 175.345 176.278 -0.933 RESID 53 (P): CA 62.405 62.405 62.344 0.061 RESID 53 (P): CB 33.069 33.069 32.569 0.500 RESID 54 (L): N 118.103 118.103 118.320 -0.217 RESID 54 (L): HA 4.970 4.970 4.996 -0.026 RESID 54 (L): C 174.383 174.383 175.075 -0.692 RESID 54 (L): CA 54.011 54.011 54.859 -0.848 RESID 54 (L): CB 47.981 47.981 46.988 0.993 RESID 54 (L): H 8.138 8.138 8.192 -0.054 RESID 55 (V): N 124.786 124.786 121.708 3.078 RESID 55 (V): HA 4.407 4.407 4.527 -0.120 RESID 55 (V): C 173.469 173.469 173.796 -0.327 RESID 55 (V): CA 61.163 61.163 61.361 -0.198 RESID 55 (V): CB 32.868 32.868 34.236 -1.369 RESID 55 (V): H 8.877 8.877 8.686 0.191 RESID 56 (V): N 126.202 126.202 127.009 -0.807 RESID 56 (V): HA 4.705 4.705 4.705 0.000 RESID 56 (V): C 174.143 174.143 175.271 -1.128 RESID 56 (V): CA 59.298 59.298 60.125 -0.827 RESID 56 (V): CB 33.676 33.676 31.931 1.745 RESID 56 (V): H 8.912 8.912 8.299 0.613 RESID 57 (F): N 125.409 125.409 128.244 -2.835 RESID 57 (F): HA 4.838 4.838 4.484 0.354 RESID 57 (F): C 175.225 175.225 175.887 -0.662 RESID 57 (F): CA 57.230 57.230 57.516 -0.286 RESID 57 (F): CB 39.979 39.979 39.322 0.657 RESID 57 (F): H 8.909 8.909 9.005 -0.096 RESID 58 (V): N 124.333 124.333 126.220 -1.887 RESID 58 (V): HA 4.234 4.234 4.098 0.136 RESID 58 (V): C 174.046 174.046 175.250 -1.204 RESID 58 (V): CA 62.284 62.284 62.553 -0.269 RESID 58 (V): CB 32.350 32.350 30.109 2.241 RESID 58 (V): H 8.847 8.847 8.260 0.587 RESID 59 (N): N 125.862 125.862 125.562 0.300 RESID 59 (N): HA 4.916 4.916 4.739 0.177 RESID 59 (N): C 174.816 174.816 175.305 -0.489 RESID 59 (N): CA 52.167 52.167 51.745 0.422 RESID 59 (N): CB 38.342 38.342 39.277 -0.935 RESID 59 (N): H 8.551 8.551 7.971 0.580 RESID 60 (G): N 111.646 111.646 113.171 -1.525 RESID 60 (G): C 174.070 174.070 172.991 1.079 RESID 60 (G): CA 45.539 45.539 45.632 -0.093 RESID 60 (G): H 8.624 8.624 8.588 0.036 RESID 61 (A): N 121.558 121.558 122.145 -0.587 RESID 61 (A): HA 4.281 4.281 4.791 -0.510 RESID 61 (A): C 176.772 176.772 175.684 1.088 RESID 61 (A): CA 52.307 52.307 50.996 1.311 RESID 61 (A): CB 18.467 18.467 21.662 -3.195 RESID 61 (A): H 7.241 7.241 7.768 -0.527 RESID 62 (S): N 117.883 117.883 113.708 4.175 RESID 62 (S): HA 4.559 4.559 4.900 -0.341 RESID 62 (S): CA 56.879 56.879 55.791 1.088 RESID 62 (S): CB 65.213 65.213 64.778 0.435 RESID 62 (S): H 8.926 8.926 8.644 0.282 RESID 63 (Q): HA 3.939 3.939 4.118 -0.179 RESID 63 (Q): CA 58.673 58.673 58.616 0.057 RESID 63 (Q): CB 28.029 28.029 28.399 -0.370 RESID 64 (N): HA 4.485 4.485 4.385 0.101 RESID 64 (N): C 177.028 177.028 176.965 0.063 RESID 64 (N): CA 56.169 56.169 56.653 -0.484 RESID 64 (N): CB 38.226 38.226 38.098 0.128 RESID 65 (D): N 121.501 121.501 119.527 1.974 RESID 65 (D): HA 4.360 4.360 4.410 -0.050 RESID 65 (D): C 177.773 177.773 178.827 -1.054 RESID 65 (D): CA 57.536 57.536 57.892 -0.357 RESID 65 (D): CB 40.276 40.276 40.587 -0.311 RESID 65 (D): H 7.817 7.817 7.535 0.282 RESID 66 (V): N 120.142 120.142 120.058 0.084 RESID 66 (V): HA 3.356 3.356 3.532 -0.176 RESID 66 (V): C 177.749 177.749 177.689 0.060 RESID 66 (V): CA 66.871 66.871 67.099 -0.228 RESID 66 (V): CB 31.330 31.330 31.540 -0.210 RESID 66 (V): H 7.815 7.815 7.729 0.086 RESID 67 (N): N 119.575 119.575 117.272 2.303 RESID 67 (N): HA 4.419 4.419 4.457 -0.038 RESID 67 (N): C 177.413 177.413 177.936 -0.523 RESID 67 (N): CA 56.299 56.299 56.045 0.254 RESID 67 (N): CB 37.746 37.746 37.933 -0.187 RESID 67 (N): H 8.359 8.359 8.162 0.197 RESID 68 (E): N 121.218 121.218 120.304 0.914 RESID 68 (E): HA 4.134 4.134 4.075 0.059 RESID 68 (E): C 178.519 178.519 178.399 0.120 RESID 68 (E): CA 59.631 59.631 58.763 0.868 RESID 68 (E): CB 28.972 28.972 29.061 -0.089 RESID 68 (E): H 8.348 8.348 8.263 0.085 RESID 69 (F): N 119.235 119.235 120.989 -1.754 RESID 69 (F): HA 3.764 3.764 3.968 -0.204 RESID 69 (F): C 175.946 175.946 177.323 -1.377 RESID 69 (F): CA 61.755 61.755 61.779 -0.024 RESID 69 (F): CB 38.206 38.206 39.090 -0.884 RESID 69 (F): H 8.206 8.206 8.208 -0.002 RESID 70 (Q): N 116.573 116.573 117.040 -0.467 RESID 70 (Q): HA 3.292 3.292 2.862 0.430 RESID 70 (Q): C 177.941 177.941 178.327 -0.386 RESID 70 (Q): CA 59.438 59.438 59.025 0.413 RESID 70 (Q): CB 28.909 28.909 28.350 0.559 RESID 70 (Q): H 8.045 8.045 8.052 -0.007 RESID 71 (N): N 118.046 118.046 118.046 0.000 RESID 71 (N): HA 4.414 4.414 4.404 0.010 RESID 71 (N): C 178.206 178.206 177.644 0.562 RESID 71 (N): CA 55.980 55.980 55.943 0.037 RESID 71 (N): CB 38.176 38.176 37.952 0.224 RESID 71 (N): H 8.305 8.305 7.805 0.500 RESID 72 (E): N 121.444 121.444 119.743 1.701 RESID 72 (E): HA 4.019 4.019 3.905 0.114 RESID 72 (E): C 178.086 178.086 178.771 -0.685 RESID 72 (E): CA 58.742 58.742 58.953 -0.210 RESID 72 (E): CB 28.947 28.947 28.931 0.016 RESID 72 (E): H 8.488 8.488 8.103 0.385 RESID 73 (A): N 121.841 121.841 121.970 -0.129 RESID 73 (A): HA 3.644 3.644 3.833 -0.189 RESID 73 (A): C 179.576 179.576 179.021 0.555 RESID 73 (A): CA 55.743 55.743 55.156 0.587 RESID 73 (A): CB 17.209 17.209 18.280 -1.071 RESID 73 (A): H 8.524 8.524 7.782 0.742 RESID 74 (K): N 116.743 116.743 118.043 -1.300 RESID 74 (K): HA 4.202 4.202 4.185 0.017 RESID 74 (K): C 180.000 180.000 178.765 1.235 RESID 74 (K): CA 59.147 59.147 58.809 0.338 RESID 74 (K): CB 32.437 32.437 32.372 0.065 RESID 74 (K): H 7.756 7.756 7.913 -0.157 RESID 75 (K): N 120.312 120.312 117.470 2.842 RESID 75 (K): HA 4.004 4.004 4.238 -0.234 RESID 75 (K): C 178.326 178.326 178.014 0.312 RESID 75 (K): CA 59.178 59.178 58.464 0.714 RESID 75 (K): CB 32.306 32.306 32.149 0.157 RESID 75 (K): H 7.697 7.697 7.803 -0.106 RESID 76 (E): N 114.648 114.648 117.258 -2.610 RESID 76 (E): HA 4.469 4.469 4.372 0.097 RESID 76 (E): C 176.331 176.331 176.910 -0.579 RESID 76 (E): CA 55.132 55.132 55.397 -0.265 RESID 76 (E): CB 29.889 29.889 29.212 0.677 RESID 76 (E): H 7.865 7.865 7.629 0.236 RESID 77 (G): N 108.984 108.984 107.353 1.631 RESID 77 (G): C 174.672 174.672 174.915 -0.243 RESID 77 (G): CA 46.469 46.469 45.530 0.939 RESID 77 (G): H 7.799 7.799 7.492 0.307 RESID 78 (V): N 122.181 122.181 120.604 1.577 RESID 78 (V): HA 4.100 4.100 3.942 0.158 RESID 78 (V): C 175.249 175.249 175.715 -0.466 RESID 78 (V): CA 61.784 61.784 62.474 -0.690 RESID 78 (V): CB 33.569 33.569 31.525 2.044 RESID 78 (V): H 8.365 8.365 7.678 0.687 RESID 79 (S): N 123.710 123.710 121.743 1.967 RESID 79 (S): HA 4.514 4.514 4.543 -0.029 RESID 79 (S): C 172.844 172.844 172.683 0.161 RESID 79 (S): CA 58.149 58.149 58.478 -0.329 RESID 79 (S): CB 63.880 63.880 64.163 -0.283 RESID 79 (S): H 8.648 8.648 8.183 0.465 RESID 80 (Y): N 119.009 119.009 120.781 -1.772 RESID 80 (Y): HA 5.876 5.876 5.560 0.316 RESID 80 (Y): C 172.772 172.772 173.789 -1.017 RESID 80 (Y): CA 55.520 55.520 55.190 0.330 RESID 80 (Y): CB 41.612 41.612 41.902 -0.290 RESID 80 (Y): H 7.969 7.969 7.815 0.154 RESID 81 (D): N 120.595 120.595 122.448 -1.853 RESID 81 (D): HA 4.916 4.916 4.990 -0.074 RESID 81 (D): C 173.998 173.998 175.295 -1.297 RESID 81 (D): CA 52.537 52.537 52.932 -0.395 RESID 81 (D): CB 44.729 44.729 43.483 1.246 RESID 81 (D): H 8.564 8.564 8.845 -0.281 RESID 82 (V): N 121.048 121.048 126.679 -5.631 RESID 82 (V): HA 4.815 4.815 4.159 0.656 RESID 82 (V): C 174.527 174.527 175.128 -0.601 RESID 82 (V): CA 61.454 61.454 62.159 -0.705 RESID 82 (V): CB 34.085 34.085 31.739 2.346 RESID 82 (V): H 8.632 8.632 8.739 -0.107 RESID 83 (L): N 131.572 131.572 131.783 -0.211 RESID 83 (L): HA 4.621 4.621 4.585 0.036 RESID 83 (L): C 172.484 172.484 174.679 -2.195 RESID 83 (L): CA 53.568 53.568 53.917 -0.349 RESID 83 (L): CB 44.551 44.551 41.649 2.902 RESID 83 (L): H 9.160 9.160 8.702 0.458 RESID 84 (K): N 126.882 126.882 128.694 -1.812 RESID 84 (K): HA 5.431 5.431 4.973 0.458 RESID 84 (K): C 175.609 175.609 176.052 -0.443 RESID 84 (K): CA 54.252 54.252 56.059 -1.807 RESID 84 (K): CB 34.035 34.035 32.622 1.413 RESID 84 (K): H 8.618 8.618 8.465 0.153 RESID 85 (S): N 116.290 116.290 120.563 -4.273 RESID 85 (S): HA 4.697 4.697 4.744 -0.047 RESID 85 (S): C 174.046 174.046 172.513 1.533 RESID 85 (S): CA 57.502 57.502 57.301 0.201 RESID 85 (S): CB 64.030 64.030 64.632 -0.602 RESID 85 (S): H 7.909 7.909 8.579 -0.670 RESID 86 (T): N 115.497 115.497 115.955 -0.458 RESID 86 (T): HA 4.349 4.349 4.625 -0.276 RESID 86 (T): C 172.147 172.147 173.102 -0.955 RESID 86 (T): CA 61.225 61.225 61.542 -0.317 RESID 86 (T): CB 68.857 68.857 68.127 0.730 RESID 86 (T): H 8.782 8.782 8.411 0.371 RESID 87 (D): N 124.446 124.446 125.570 -1.124 RESID 87 (D): HA 5.172 5.172 4.867 0.305 RESID 87 (D): CA 50.526 50.526 52.063 -1.537 RESID 87 (D): CB 42.355 42.355 43.739 -1.384 RESID 87 (D): H 8.731 8.731 8.180 0.551 RESID 88 (P): HA 4.082 4.082 4.301 -0.219 RESID 88 (P): C 178.759 178.759 177.657 1.102 RESID 88 (P): CA 64.996 64.996 65.164 -0.168 RESID 88 (P): CB 32.253 32.253 32.602 -0.349 RESID 89 (E): N 119.745 119.745 116.967 2.778 RESID 89 (E): HA 4.168 4.168 4.179 -0.011 RESID 89 (E): C 178.446 178.446 178.849 -0.403 RESID 89 (E): CA 58.996 58.996 58.479 0.517 RESID 89 (E): CB 28.433 28.433 29.129 -0.696 RESID 89 (E): H 8.098 8.098 8.076 0.022 RESID 90 (E): N 122.691 122.691 121.615 1.076 RESID 90 (E): HA 4.051 4.051 4.093 -0.042 RESID 90 (E): C 178.711 178.711 178.623 0.088 RESID 90 (E): CA 59.006 59.006 59.149 -0.143 RESID 90 (E): CB 29.674 29.674 29.920 -0.246 RESID 90 (E): H 7.385 7.385 8.143 -0.758 RESID 91 (L): N 116.573 116.573 118.970 -2.397 RESID 91 (L): HA 3.869 3.869 4.037 -0.168 RESID 91 (L): C 177.845 177.845 179.253 -1.408 RESID 91 (L): CA 58.367 58.367 57.952 0.415 RESID 91 (L): CB 43.623 43.623 41.850 1.773 RESID 91 (L): H 8.193 8.193 8.148 0.045 RESID 92 (T): N 114.081 114.081 114.614 -0.533 RESID 92 (T): HA 3.730 3.730 4.042 -0.312 RESID 92 (T): C 178.158 178.158 176.391 1.767 RESID 92 (T): CA 67.738 67.738 67.176 0.562 RESID 92 (T): CB 68.875 68.875 68.687 0.188 RESID 92 (T): H 8.049 8.049 7.679 0.370 RESID 93 (Q): N 120.734 120.734 120.209 0.525 RESID 93 (Q): HA 4.023 4.023 4.045 -0.022 RESID 93 (Q): C 178.374 178.374 178.158 0.216 RESID 93 (Q): CA 59.177 59.177 58.884 0.293 RESID 93 (Q): CB 27.867 27.867 28.180 -0.313 RESID 93 (Q): H 8.193 8.193 8.028 0.165 RESID 94 (R): N 118.386 118.386 120.024 -1.638 RESID 94 (R): HA 4.143 4.143 4.443 -0.300 RESID 94 (R): C 179.985 179.985 178.884 1.101 RESID 94 (R): CA 57.787 57.787 57.383 0.404 RESID 94 (R): CB 29.483 29.483 29.718 -0.235 RESID 94 (R): H 8.438 8.438 8.265 0.173 RESID 95 (V): N 121.388 121.388 119.773 1.615 RESID 95 (V): HA 3.359 3.359 3.654 -0.295 RESID 95 (V): C 176.547 176.547 177.437 -0.890 RESID 95 (V): CA 67.427 67.427 67.193 0.234 RESID 95 (V): CB 31.740 31.740 31.496 0.244 RESID 95 (V): H 8.262 8.262 7.901 0.361 RESID 96 (R): N 118.714 118.714 119.238 -0.524 RESID 96 (R): HA 4.012 4.012 3.952 0.060 RESID 96 (R): C 179.144 179.144 178.258 0.886 RESID 96 (R): CA 59.666 59.666 59.497 0.169 RESID 96 (R): CB 30.177 30.177 29.817 0.360 RESID 96 (R): H 7.930 7.930 8.301 -0.371 RESID 97 (E): N 118.159 118.159 119.305 -1.146 RESID 97 (E): HA 3.998 3.998 4.055 -0.057 RESID 97 (E): C 178.519 178.519 178.606 -0.087 RESID 97 (E): CA 59.064 59.064 58.928 0.136 RESID 97 (E): CB 29.591 29.591 29.204 0.387 RESID 97 (E): H 8.258 8.258 7.932 0.326 RESID 98 (F): N 121.048 121.048 121.609 -0.561 RESID 98 (F): HA 4.153 4.153 4.112 0.041 RESID 98 (F): C 177.148 177.148 177.210 -0.062 RESID 98 (F): CA 61.212 61.212 61.410 -0.198 RESID 98 (F): CB 39.860 39.860 39.286 0.574 RESID 98 (F): H 8.152 8.152 7.835 0.317 RESID 99 (L): N 117.083 117.083 116.635 0.448 RESID 99 (L): HA 3.754 3.754 3.666 0.088 RESID 99 (L): C 178.470 178.470 178.381 0.089 RESID 99 (L): CA 56.290 56.290 57.133 -0.843 RESID 99 (L): CB 41.003 41.003 41.172 -0.169 RESID 99 (L): H 7.980 7.980 7.988 -0.008 RESID 100 (K): N 120.538 120.538 116.918 3.620 RESID 100 (K): HA 4.127 4.127 4.112 0.015 RESID 100 (K): C 178.519 178.519 177.829 0.690 RESID 100 (K): CA 59.128 59.128 58.874 0.254 RESID 100 (K): CB 32.034 32.034 32.433 -0.399 RESID 100 (K): H 7.884 7.884 7.295 0.589 RESID 101 (T): N 111.476 111.476 112.980 -1.504 RESID 101 (T): HA 4.186 4.186 4.304 -0.118 RESID 101 (T): C 175.297 175.297 176.264 -0.967 RESID 101 (T): CA 63.285 63.285 64.022 -0.737 RESID 101 (T): CB 69.257 69.257 69.427 -0.170 RESID 101 (T): H 7.854 7.854 7.620 0.234 RESID 102 (A): N 124.390 124.390 122.147 2.243 RESID 102 (A): HA 4.045 4.045 4.159 -0.114 RESID 102 (A): C 178.014 178.014 178.597 -0.583 RESID 102 (A): CA 53.472 53.472 53.504 -0.032 RESID 102 (A): CB 18.606 18.606 18.718 -0.112 RESID 102 (A): H 7.873 7.873 7.559 0.314 RESID 103 (G): N 105.868 105.868 104.818 1.050 RESID 103 (G): C 174.143 174.143 174.590 -0.447 RESID 103 (G): CA 45.564 45.564 44.627 0.937 RESID 103 (G): H 7.980 7.980 7.560 0.420 RESID 104 (S): N 115.271 115.271 118.270 -2.999 RESID 104 (S): HA 4.430 4.430 4.415 0.015 RESID 104 (S): C 174.575 174.575 173.830 0.745 RESID 104 (S): CA 58.755 58.755 58.099 0.656 RESID 104 (S): CB 63.523 63.523 62.108 1.415 RESID 104 (S): H 7.941 7.941 7.266 0.675 RESID 105 (L): N 123.200 123.200 128.340 -5.140 RESID 105 (L): HA 4.340 4.340 4.347 -0.007 RESID 105 (L): C 177.172 177.172 176.214 0.958 RESID 105 (L): CA 54.975 54.975 54.066 0.909 RESID 105 (L): CB 42.065 42.065 42.284 -0.219 RESID 105 (L): H 8.194 8.194 7.691 0.503 RESID 106 (E): N 120.595 120.595 117.934 2.661 RESID 106 (E): HA 4.187 4.187 3.903 0.284 RESID 106 (E): C 173.974 173.974 175.847 -1.873 RESID 106 (E): CA 56.702 56.702 57.124 -0.422 RESID 106 (E): CB 30.185 30.185 26.985 3.200 RESID 106 (E): H 8.248 8.248 8.671 -0.423 RESID 107 (H): N 125.693 125.693 118.507 7.186 RESID 107 (H): HA 4.396 4.396 4.138 0.258 RESID 107 (H): CA 57.441 57.441 58.279 -0.838 RESID 107 (H): CB 30.442 30.442 30.349 0.094 RESID 107 (H): H 7.963 7.963 8.327 -0.364 N HA C CA CB H RESID 3 (K): 0.434 -0.464 -0.546 0.458 -1.980 0.466 RESID 4 (V): -3.484 0.614 0.060 -0.915 0.530 -0.572 RESID 5 (L): 2.610 -0.127 -1.302 -0.237 -1.306 -0.084 RESID 6 (L): -1.000 -0.047 -1.110 0.186 0.890 0.024 RESID 7 (V): -2.692 0.328 -0.887 -1.081 1.091 0.429 RESID 8 (I): -3.216 0.192 0.127 -0.840 0.990 0.053 RESID 9 (S): -3.083 -0.053 0.906 -0.016 -1.533 -0.096 RESID 10 (T): 1.385 0.152 -0.751 -1.674 -0.309 -0.588 RESID 11 (D): -2.389 0.133 ----- -0.979 1.272 -0.234 RESID 12 (T): ----- -0.055 0.739 -1.162 -0.485 ----- RESID 13 (N): 0.941 0.109 0.846 -0.682 0.138 0.153 RESID 14 (I): 0.627 0.052 -0.195 0.557 -0.014 0.215 RESID 15 (I): -1.110 -0.014 -1.143 -2.159 -0.525 -0.023 RESID 16 (S): -0.835 0.059 -0.224 -0.439 -0.106 -0.315 RESID 17 (S): -2.125 0.134 0.366 -0.965 -0.110 0.136 RESID 18 (V): -0.167 -0.018 0.291 0.061 0.257 0.326 RESID 19 (Q): 1.027 0.213 -0.443 0.415 0.105 0.533 RESID 20 (E): 0.521 -0.127 -0.766 0.101 0.015 0.259 RESID 21 (R): -0.832 0.003 -0.077 -0.786 -0.318 -0.178 RESID 22 (A): 0.024 -0.000 -0.709 -0.016 -0.842 0.153 RESID 23 (K): -1.072 0.022 -0.306 -0.490 -0.256 -0.042 RESID 24 (H): -0.851 -0.004 ----- -0.868 0.557 -0.210 RESID 25 (N): ----- 0.041 -0.979 -0.323 1.742 ----- RESID 26 (Y): -0.733 0.067 ----- 0.600 0.028 0.053 RESID 27 (P): ----- -0.048 -0.453 -0.021 -0.298 ----- RESID 28 (G): 0.674 ----- ----- 1.757 ----- -0.234 RESID 29 (R): ----- -0.169 ----- 0.262 -2.929 ----- RESID 30 (Y): ----- 0.157 -1.735 4.019 0.077 ----- RESID 31 (I): 0.372 0.401 -0.178 -1.085 1.492 0.232 RESID 32 (R): -3.453 0.018 0.430 -0.250 -0.033 0.252 RESID 33 (T): 0.962 -0.133 -0.743 0.886 -0.163 0.137 RESID 34 (A): -1.106 0.158 -0.026 -0.341 -0.246 0.090 RESID 35 (T): -0.806 -0.048 -1.046 0.310 0.724 1.859 RESID 36 (S): -1.127 -0.212 0.578 -0.402 1.496 -0.203 RESID 37 (S): -1.693 -0.066 0.383 -0.461 -0.164 0.012 RESID 38 (Q): 1.998 -0.208 -0.723 -0.404 -0.283 -0.379 RESID 39 (D): -0.974 -0.003 -0.475 0.028 0.541 0.134 RESID 40 (I): -3.146 -0.155 -1.288 -1.107 -1.328 -0.297 RESID 41 (R): 1.198 -0.168 0.219 1.215 -0.149 -0.090 RESID 42 (D): 0.970 -0.151 1.322 0.814 -0.113 0.841 RESID 43 (I): 2.486 -0.135 -1.950 -0.437 -0.262 0.520 RESID 44 (I): 2.872 -0.062 0.478 0.296 -0.984 0.280 RESID 45 (K): -1.642 -0.064 0.705 0.427 0.334 0.219 RESID 46 (S): -0.043 0.057 -0.286 -0.478 0.339 0.474 RESID 47 (M): 1.096 0.336 0.336 0.174 0.784 0.267 RESID 48 (K): 2.503 0.029 -1.199 -0.457 -0.066 -0.087 RESID 49 (D): 2.273 -0.109 -1.134 0.232 -1.013 0.534 RESID 50 (N): -5.254 0.079 ----- -1.008 1.436 0.001 RESID 51 (G): ----- ----- 0.665 1.121 ----- ----- RESID 52 (K): 2.449 -0.237 ----- 1.083 -1.084 0.318 RESID 53 (P): ----- -0.477 -0.933 0.061 0.500 ----- RESID 54 (L): -0.217 -0.026 -0.692 -0.848 0.993 -0.054 RESID 55 (V): 3.078 -0.120 -0.327 -0.198 -1.369 0.191 RESID 56 (V): -0.807 0.000 -1.128 -0.827 1.745 0.613 RESID 57 (F): -2.835 0.354 -0.662 -0.286 0.657 -0.096 RESID 58 (V): -1.887 0.136 -1.204 -0.269 2.241 0.587 RESID 59 (N): 0.300 0.177 -0.489 0.422 -0.935 0.580 RESID 60 (G): -1.525 ----- 1.079 -0.093 ----- 0.036 RESID 61 (A): -0.587 -0.510 1.088 1.311 -3.195 -0.527 RESID 62 (S): 4.175 -0.341 ----- 1.088 0.435 0.282 RESID 63 (Q): ----- -0.179 ----- 0.057 -0.370 ----- RESID 64 (N): ----- 0.101 0.063 -0.484 0.128 ----- RESID 65 (D): 1.974 -0.050 -1.054 -0.357 -0.311 0.282 RESID 66 (V): 0.084 -0.176 0.060 -0.228 -0.210 0.086 RESID 67 (N): 2.303 -0.038 -0.523 0.254 -0.187 0.197 RESID 68 (E): 0.914 0.059 0.120 0.868 -0.089 0.085 RESID 69 (F): -1.754 -0.204 -1.377 -0.024 -0.884 -0.002 RESID 70 (Q): -0.467 0.430 -0.386 0.413 0.559 -0.007 RESID 71 (N): 0.000 0.010 0.562 0.037 0.224 0.500 RESID 72 (E): 1.701 0.114 -0.685 -0.210 0.016 0.385 RESID 73 (A): -0.129 -0.189 0.555 0.587 -1.071 0.742 RESID 74 (K): -1.300 0.017 1.235 0.338 0.065 -0.157 RESID 75 (K): 2.842 -0.234 0.312 0.714 0.157 -0.106 RESID 76 (E): -2.610 0.097 -0.579 -0.265 0.677 0.236 RESID 77 (G): 1.631 ----- -0.243 0.939 ----- 0.307 RESID 78 (V): 1.577 0.158 -0.466 -0.690 2.044 0.687 RESID 79 (S): 1.967 -0.029 0.161 -0.329 -0.283 0.465 RESID 80 (Y): -1.772 0.316 -1.017 0.330 -0.290 0.154 RESID 81 (D): -1.853 -0.074 -1.297 -0.395 1.246 -0.281 RESID 82 (V): -5.631 0.656 -0.601 -0.705 2.346 -0.107 RESID 83 (L): -0.211 0.036 -2.195 -0.349 2.902 0.458 RESID 84 (K): -1.812 0.458 -0.443 -1.807 1.413 0.153 RESID 85 (S): -4.273 -0.047 1.533 0.201 -0.602 -0.670 RESID 86 (T): -0.458 -0.276 -0.955 -0.317 0.730 0.371 RESID 87 (D): -1.124 0.305 ----- -1.537 -1.384 0.551 RESID 88 (P): ----- -0.219 1.102 -0.168 -0.349 ----- RESID 89 (E): 2.778 -0.011 -0.403 0.517 -0.696 0.022 RESID 90 (E): 1.076 -0.042 0.088 -0.143 -0.246 -0.758 RESID 91 (L): -2.397 -0.168 -1.408 0.415 1.773 0.045 RESID 92 (T): -0.533 -0.312 1.767 0.562 0.188 0.370 RESID 93 (Q): 0.525 -0.022 0.216 0.293 -0.313 0.165 RESID 94 (R): -1.638 -0.300 1.101 0.404 -0.235 0.173 RESID 95 (V): 1.615 -0.295 -0.890 0.234 0.244 0.361 RESID 96 (R): -0.524 0.060 0.886 0.169 0.360 -0.371 RESID 97 (E): -1.146 -0.057 -0.087 0.136 0.387 0.326 RESID 98 (F): -0.561 0.041 -0.062 -0.198 0.574 0.317 RESID 99 (L): 0.448 0.088 0.089 -0.843 -0.169 -0.008 RESID 100 (K): 3.620 0.015 0.690 0.254 -0.399 0.589 RESID 101 (T): -1.504 -0.118 -0.967 -0.737 -0.170 0.234 RESID 102 (A): 2.243 -0.114 -0.583 -0.032 -0.112 0.314 RESID 103 (G): 1.050 ----- -0.447 0.937 ----- 0.420 RESID 104 (S): -2.999 0.015 0.745 0.656 1.415 0.675 RESID 105 (L): -5.140 -0.007 0.958 0.909 -0.219 0.503 RESID 106 (E): 2.661 0.284 -1.873 -0.422 3.200 -0.423 RESID 107 (H): 7.186 0.258 ----- -0.838 0.094 -0.364 DATA CS_STAT_INFO N RMS: 2.177 ppm Count: 95 Average Difference: 0.183 +/- 2.181 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 100 Average Difference: -0.000 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 95 Average Difference: 0.259 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 0.808 ppm Count: 106 Average Difference: 0.065 +/- 0.810 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 100 Average Difference: -0.112 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 95 Average Difference: -0.146 +/- 0.375 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.402 -2.395 RESID 2 (G): CA 43.762 43.762 44.637 -0.875 RESID 3 (K): N 121.714 121.714 124.284 -2.570 RESID 3 (K): HA 4.759 4.759 5.324 -0.565 RESID 3 (K): C 174.575 174.575 175.520 -0.945 RESID 3 (K): CA 55.894 55.894 55.204 0.690 RESID 3 (K): CB 34.690 34.690 35.392 -0.702 RESID 3 (K): H 8.349 8.349 8.356 -0.007 RESID 4 (V): N 120.652 120.652 126.045 -5.393 RESID 4 (V): HA 5.313 5.313 4.710 0.603 RESID 4 (V): C 174.119 174.119 174.352 -0.233 RESID 4 (V): CA 60.007 60.007 60.643 -0.636 RESID 4 (V): CB 35.415 35.415 33.937 1.478 RESID 4 (V): H 8.213 8.213 8.676 -0.463 RESID 5 (L): N 129.714 129.714 128.381 1.333 RESID 5 (L): HA 4.475 4.475 4.505 -0.030 RESID 5 (L): C 173.133 173.133 174.559 -1.426 RESID 5 (L): CA 52.661 52.661 52.962 -0.301 RESID 5 (L): CB 41.799 41.799 42.575 -0.776 RESID 5 (L): H 8.400 8.400 8.509 -0.109 RESID 6 (L): N 129.544 129.544 130.388 -0.844 RESID 6 (L): HA 4.557 4.557 4.687 -0.130 RESID 6 (L): C 173.758 173.758 174.891 -1.133 RESID 6 (L): CA 53.528 53.528 53.495 0.033 RESID 6 (L): CB 43.517 43.517 42.537 0.980 RESID 6 (L): H 8.854 8.854 8.871 -0.017 RESID 7 (V): N 126.599 126.599 128.742 -2.143 RESID 7 (V): HA 4.495 4.495 4.123 0.372 RESID 7 (V): C 174.022 174.022 174.914 -0.892 RESID 7 (V): CA 61.676 61.676 62.233 -0.557 RESID 7 (V): CB 32.228 32.228 31.132 1.096 RESID 7 (V): H 8.931 8.931 8.364 0.567 RESID 8 (I): N 126.316 126.316 129.399 -3.083 RESID 8 (I): HA 4.558 4.558 4.364 0.194 RESID 8 (I): C 174.575 174.575 174.433 0.142 RESID 8 (I): CA 59.755 59.755 60.608 -0.853 RESID 8 (I): CB 41.057 41.057 39.920 1.137 RESID 8 (I): H 8.846 8.846 8.761 0.085 RESID 9 (S): N 117.819 117.819 122.290 -4.471 RESID 9 (S): HA 4.823 4.823 4.825 -0.002 RESID 9 (S): C 175.176 175.176 174.227 0.949 RESID 9 (S): CA 56.959 56.959 56.915 0.044 RESID 9 (S): CB 65.618 65.618 66.610 -0.992 RESID 9 (S): H 8.537 8.537 8.632 -0.095 RESID 10 (T): N 114.455 114.455 115.883 -1.428 RESID 10 (T): HA 4.326 4.326 4.182 0.144 RESID 10 (T): C 173.710 173.710 174.166 -0.456 RESID 10 (T): CA 62.303 62.303 64.528 -2.225 RESID 10 (T): CB 68.721 68.721 69.059 -0.338 RESID 10 (T): H 7.930 7.930 8.453 -0.523 RESID 11 (D): N 120.935 120.935 122.755 -1.820 RESID 11 (D): HA 4.965 4.965 4.777 0.188 RESID 11 (D): CA 52.772 52.772 53.728 -0.956 RESID 11 (D): CB 42.329 42.329 41.396 0.933 RESID 11 (D): H 7.713 7.713 8.089 -0.376 RESID 12 (T): HA 4.003 4.003 4.046 -0.043 RESID 12 (T): C 176.141 176.141 175.909 0.232 RESID 12 (T): CA 64.742 64.742 66.059 -1.317 RESID 12 (T): CB 68.620 68.620 68.936 -0.316 RESID 13 (N): N 121.260 121.260 120.140 1.120 RESID 13 (N): HA 4.547 4.547 4.520 0.027 RESID 13 (N): C 177.821 177.821 177.421 0.400 RESID 13 (N): CA 56.017 56.017 56.099 -0.082 RESID 13 (N): CB 38.150 38.150 37.638 0.512 RESID 13 (N): H 8.618 8.618 8.696 -0.078 RESID 14 (I): N 120.595 120.595 120.212 0.383 RESID 14 (I): HA 3.924 3.924 3.895 0.029 RESID 14 (I): C 177.533 177.533 177.598 -0.065 RESID 14 (I): CA 63.172 63.172 62.737 0.435 RESID 14 (I): CB 37.182 37.182 37.254 -0.072 RESID 14 (I): H 7.728 7.728 7.475 0.253 RESID 15 (I): N 118.896 118.896 120.319 -1.423 RESID 15 (I): HA 3.612 3.612 3.711 -0.099 RESID 15 (I): C 177.052 177.052 178.457 -1.405 RESID 15 (I): CA 63.429 63.429 65.735 -2.306 RESID 15 (I): CB 36.900 36.900 37.475 -0.575 RESID 15 (I): H 7.452 7.452 7.694 -0.242 RESID 16 (S): N 114.833 114.833 115.308 -0.475 RESID 16 (S): HA 4.057 4.057 4.032 0.025 RESID 16 (S): C 176.427 176.427 176.869 -0.442 RESID 16 (S): CA 61.598 61.598 62.213 -0.615 RESID 16 (S): CB 62.681 62.681 62.804 -0.123 RESID 16 (S): H 7.981 7.981 8.194 -0.213 RESID 17 (S): N 116.552 116.552 118.664 -2.112 RESID 17 (S): HA 4.250 4.250 4.356 -0.106 RESID 17 (S): C 176.908 176.908 177.107 -0.199 RESID 17 (S): CA 61.301 61.301 61.862 -0.561 RESID 17 (S): CB 62.948 62.948 62.825 0.123 RESID 17 (S): H 7.732 7.732 7.652 0.080 RESID 18 (V): N 121.898 121.898 122.584 -0.686 RESID 18 (V): HA 3.671 3.671 3.946 -0.275 RESID 18 (V): C 178.014 178.014 178.090 -0.076 RESID 18 (V): CA 66.150 66.150 66.549 -0.399 RESID 18 (V): CB 31.615 31.615 31.670 -0.055 RESID 18 (V): H 8.115 8.115 8.073 0.042 RESID 19 (Q): N 120.652 120.652 119.801 0.851 RESID 19 (Q): HA 3.250 3.250 3.328 -0.078 RESID 19 (Q): C 177.581 177.581 178.106 -0.525 RESID 19 (Q): CA 59.410 59.410 59.148 0.262 RESID 19 (Q): CB 28.150 28.150 27.970 0.180 RESID 19 (Q): H 8.293 8.293 7.766 0.527 RESID 20 (E): N 118.756 118.756 119.110 -0.354 RESID 20 (E): HA 3.927 3.927 3.954 -0.027 RESID 20 (E): C 178.783 178.783 179.513 -0.730 RESID 20 (E): CA 58.953 58.953 59.395 -0.442 RESID 20 (E): CB 29.061 29.061 29.346 -0.285 RESID 20 (E): H 7.929 7.929 8.081 -0.152 RESID 21 (R): N 118.499 118.499 119.158 -0.659 RESID 21 (R): HA 4.080 4.080 4.188 -0.108 RESID 21 (R): C 178.615 178.615 178.614 0.001 RESID 21 (R): CA 58.730 58.730 59.368 -0.638 RESID 21 (R): CB 29.846 29.846 30.420 -0.574 RESID 21 (R): H 7.664 7.664 7.876 -0.212 RESID 22 (A): N 122.068 122.068 122.292 -0.224 RESID 22 (A): HA 4.389 4.389 4.218 0.171 RESID 22 (A): C 178.903 178.903 179.486 -0.583 RESID 22 (A): CA 55.271 55.271 55.351 -0.080 RESID 22 (A): CB 17.817 17.817 18.549 -0.733 RESID 22 (A): H 8.276 8.276 8.299 -0.023 RESID 23 (K): N 116.347 116.347 117.484 -1.137 RESID 23 (K): HA 4.172 4.172 4.287 -0.115 RESID 23 (K): C 177.773 177.773 177.697 0.076 RESID 23 (K): CA 58.686 58.686 58.985 -0.299 RESID 23 (K): CB 32.287 32.287 32.531 -0.244 RESID 23 (K): H 8.156 8.156 8.070 0.086 RESID 24 (H): N 116.403 116.403 116.592 -0.189 RESID 24 (H): HA 4.420 4.420 4.395 0.025 RESID 24 (H): CA 57.931 57.931 57.577 0.354 RESID 24 (H): CB 30.724 30.724 30.105 0.619 RESID 24 (H): H 7.588 7.588 7.744 -0.156 RESID 25 (N): HA 4.568 4.568 4.371 0.197 RESID 25 (N): C 173.902 173.902 175.203 -1.301 RESID 25 (N): CA 54.153 54.153 54.902 -0.749 RESID 25 (N): CB 41.028 41.028 39.558 1.470 RESID 26 (Y): N 118.565 118.565 119.133 -0.568 RESID 26 (Y): HA 4.996 4.996 4.890 0.106 RESID 26 (Y): CA 55.793 55.793 55.517 0.276 RESID 26 (Y): CB 39.387 39.387 38.059 1.328 RESID 26 (Y): H 8.039 8.039 8.116 -0.077 RESID 27 (P): HA 4.442 4.442 4.471 -0.029 RESID 27 (P): C 177.193 177.193 177.878 -0.685 RESID 27 (P): CA 62.903 62.903 63.331 -0.428 RESID 27 (P): CB 32.278 32.278 32.715 -0.437 RESID 28 (G): N 110.089 110.089 108.885 1.204 RESID 28 (G): CA 46.992 46.992 45.599 1.393 RESID 28 (G): H 8.567 8.567 8.744 -0.177 RESID 29 (R): HA 4.227 4.227 4.247 -0.020 RESID 29 (R): CA 56.887 56.887 57.593 -0.706 RESID 29 (R): CB 28.870 28.870 30.595 -1.725 RESID 30 (Y): HA 4.716 4.716 4.487 0.229 RESID 30 (Y): C 173.493 173.493 175.609 -2.116 RESID 30 (Y): CA 63.528 63.528 60.441 3.087 RESID 30 (Y): CB 39.452 39.452 39.083 0.369 RESID 31 (I): N 118.868 118.868 118.128 0.740 RESID 31 (I): HA 5.093 5.093 4.582 0.511 RESID 31 (I): C 175.128 175.128 175.158 -0.030 RESID 31 (I): CA 59.646 59.646 60.730 -1.085 RESID 31 (I): CB 40.302 40.302 38.382 1.920 RESID 31 (I): H 7.719 7.719 7.457 0.262 RESID 32 (R): N 125.353 125.353 127.536 -2.183 RESID 32 (R): HA 4.916 4.916 4.863 0.053 RESID 32 (R): C 174.431 174.431 174.521 -0.090 RESID 32 (R): CA 53.599 53.599 53.430 0.169 RESID 32 (R): CB 34.801 34.801 34.562 0.239 RESID 32 (R): H 9.246 9.246 9.017 0.229 RESID 33 (T): N 116.017 116.017 113.950 2.067 RESID 33 (T): HA 5.167 5.167 5.367 -0.200 RESID 33 (T): C 173.325 173.325 173.576 -0.251 RESID 33 (T): CA 61.031 61.031 59.887 1.144 RESID 33 (T): CB 70.351 70.351 71.775 -1.424 RESID 33 (T): H 8.568 8.568 8.390 0.178 RESID 34 (A): N 126.429 126.429 125.392 1.037 RESID 34 (A): HA 4.844 4.844 4.794 0.050 RESID 34 (A): C 175.898 175.898 175.947 -0.049 RESID 34 (A): CA 50.522 50.522 50.924 -0.402 RESID 34 (A): CB 19.981 19.981 20.897 -0.916 RESID 34 (A): H 8.729 8.729 8.597 0.132 RESID 35 (T): N 116.630 116.630 116.212 0.418 RESID 35 (T): HA 4.578 4.578 4.662 -0.084 RESID 35 (T): C 173.373 173.373 173.902 -0.529 RESID 35 (T): CA 61.683 61.683 61.628 0.055 RESID 35 (T): CB 70.732 70.732 69.475 1.258 RESID 35 (T): H 10.129 10.129 8.656 1.473 RESID 36 (S): N 113.402 113.402 113.729 -0.327 RESID 36 (S): HA 4.836 4.836 4.937 -0.101 RESID 36 (S): C 174.458 174.458 174.846 -0.388 RESID 36 (S): CA 56.524 56.524 57.110 -0.586 RESID 36 (S): CB 66.884 66.884 65.882 1.002 RESID 36 (S): H 7.632 7.632 7.466 0.166 RESID 37 (S): N 116.371 116.371 116.352 0.019 RESID 37 (S): HA 4.069 4.069 4.164 -0.095 RESID 37 (S): C 176.403 176.403 176.476 -0.073 RESID 37 (S): CA 61.535 61.535 61.363 0.172 RESID 37 (S): CB 62.527 62.527 62.972 -0.445 RESID 37 (S): H 8.898 8.898 8.690 0.208 RESID 38 (Q): N 121.235 121.235 122.302 -1.067 RESID 38 (Q): HA 3.878 3.878 4.061 -0.183 RESID 38 (Q): C 177.533 177.533 178.468 -0.935 RESID 38 (Q): CA 58.904 58.904 58.528 0.376 RESID 38 (Q): CB 27.762 27.762 27.859 -0.097 RESID 38 (Q): H 8.360 8.360 8.341 0.019 RESID 39 (D): N 118.782 118.782 120.923 -2.141 RESID 39 (D): HA 4.388 4.388 4.382 0.006 RESID 39 (D): C 178.158 178.158 179.002 -0.844 RESID 39 (D): CA 57.465 57.465 57.958 -0.493 RESID 39 (D): CB 41.077 41.077 40.555 0.522 RESID 39 (D): H 7.819 7.819 7.606 0.213 RESID 40 (I): N 117.989 117.989 120.395 -2.406 RESID 40 (I): HA 3.554 3.554 3.702 -0.148 RESID 40 (I): C 176.908 176.908 177.957 -1.049 RESID 40 (I): CA 64.315 64.315 65.540 -1.225 RESID 40 (I): CB 36.541 36.541 38.012 -1.471 RESID 40 (I): H 7.463 7.463 7.798 -0.335 RESID 41 (R): N 119.009 119.009 118.282 0.727 RESID 41 (R): HA 3.852 3.852 3.877 -0.025 RESID 41 (R): C 178.951 178.951 178.431 0.520 RESID 41 (R): CA 60.212 60.212 60.044 0.168 RESID 41 (R): CB 29.311 29.311 29.866 -0.555 RESID 41 (R): H 7.906 7.906 8.004 -0.098 RESID 42 (D): N 120.482 120.482 120.071 0.411 RESID 42 (D): HA 4.394 4.394 4.420 -0.026 RESID 42 (D): C 179.216 179.216 178.608 0.608 RESID 42 (D): CA 57.542 57.542 57.206 0.336 RESID 42 (D): CB 40.597 40.597 40.677 -0.080 RESID 42 (D): H 8.344 8.344 7.855 0.489 RESID 43 (I): N 122.521 122.521 120.265 2.256 RESID 43 (I): HA 3.524 3.524 3.687 -0.163 RESID 43 (I): C 176.282 176.282 178.094 -1.812 RESID 43 (I): CA 65.488 65.488 65.251 0.237 RESID 43 (I): CB 38.049 38.049 38.206 -0.157 RESID 43 (I): H 8.519 8.519 7.747 0.772 RESID 44 (I): N 120.597 120.597 120.008 0.589 RESID 44 (I): HA 3.554 3.554 3.480 0.074 RESID 44 (I): C 177.941 177.941 178.046 -0.105 RESID 44 (I): CA 64.518 64.518 65.434 -0.916 RESID 44 (I): CB 36.409 36.409 37.435 -1.026 RESID 44 (I): H 8.185 8.185 8.046 0.139 RESID 45 (K): N 118.708 118.708 118.978 -0.270 RESID 45 (K): HA 3.960 3.960 3.900 0.060 RESID 45 (K): C 178.855 178.855 179.051 -0.196 RESID 45 (K): CA 59.597 59.597 60.116 -0.519 RESID 45 (K): CB 32.085 32.085 32.114 -0.029 RESID 45 (K): H 7.923 7.923 8.096 -0.173 RESID 46 (S): N 113.741 113.741 114.565 -0.824 RESID 46 (S): HA 4.377 4.377 4.327 0.050 RESID 46 (S): C 175.729 175.729 176.244 -0.515 RESID 46 (S): CA 60.566 60.566 60.677 -0.111 RESID 46 (S): CB 63.479 63.479 62.614 0.865 RESID 46 (S): H 7.921 7.921 7.457 0.464 RESID 47 (M): N 119.745 119.745 120.456 -0.711 RESID 47 (M): HA 4.607 4.607 4.354 0.253 RESID 47 (M): C 177.557 177.557 178.143 -0.586 RESID 47 (M): CA 55.646 55.646 56.870 -1.224 RESID 47 (M): CB 32.363 32.363 31.702 0.661 RESID 47 (M): H 7.855 7.855 8.008 -0.153 RESID 48 (K): N 120.595 120.595 117.763 2.832 RESID 48 (K): HA 4.077 4.077 4.144 -0.067 RESID 48 (K): C 176.860 176.860 178.411 -1.551 RESID 48 (K): CA 58.000 58.000 58.782 -0.782 RESID 48 (K): CB 32.278 32.278 32.165 0.113 RESID 48 (K): H 7.682 7.682 7.468 0.214 RESID 49 (D): N 118.386 118.386 118.369 0.017 RESID 49 (D): HA 4.593 4.593 4.540 0.053 RESID 49 (D): C 175.417 175.417 177.795 -2.378 RESID 49 (D): CA 55.131 55.131 56.276 -1.145 RESID 49 (D): CB 40.784 40.784 41.284 -0.500 RESID 49 (D): H 8.314 8.314 7.809 0.505 RESID 50 (N): N 115.136 115.136 115.330 -0.194 RESID 50 (N): HA 4.724 4.724 4.805 -0.081 RESID 50 (N): CA 53.047 53.047 53.380 -0.333 RESID 50 (N): CB 39.933 39.933 39.974 -0.041 RESID 50 (N): H 7.794 7.794 8.285 -0.491 RESID 51 (G): C 174.359 174.359 173.552 0.807 RESID 51 (G): CA 45.950 45.950 45.671 0.279 RESID 52 (K): N 122.683 122.683 117.342 5.341 RESID 52 (K): HA 4.561 4.561 4.106 0.455 RESID 52 (K): CA 54.153 54.153 56.443 -2.290 RESID 52 (K): CB 32.278 32.278 30.607 1.671 RESID 52 (K): H 8.035 8.035 8.290 -0.255 RESID 53 (P): HA 5.083 5.083 5.275 -0.192 RESID 53 (P): C 175.345 175.345 175.805 -0.460 RESID 53 (P): CA 62.405 62.405 62.494 -0.089 RESID 53 (P): CB 33.069 33.069 32.022 1.047 RESID 54 (L): N 118.103 118.103 123.885 -5.782 RESID 54 (L): HA 4.970 4.970 4.832 0.138 RESID 54 (L): C 174.383 174.383 175.171 -0.788 RESID 54 (L): CA 54.011 54.011 53.301 0.710 RESID 54 (L): CB 47.981 47.981 47.070 0.911 RESID 54 (L): H 8.138 8.138 8.782 -0.644 RESID 55 (V): N 124.786 124.786 121.129 3.657 RESID 55 (V): HA 4.407 4.407 4.625 -0.218 RESID 55 (V): C 173.469 173.469 173.968 -0.499 RESID 55 (V): CA 61.163 61.163 60.790 0.373 RESID 55 (V): CB 32.868 32.868 34.383 -1.516 RESID 55 (V): H 8.877 8.877 8.234 0.643 RESID 56 (V): N 126.202 126.202 127.759 -1.557 RESID 56 (V): HA 4.705 4.705 4.914 -0.209 RESID 56 (V): C 174.143 174.143 175.199 -1.056 RESID 56 (V): CA 59.298 59.298 60.846 -1.548 RESID 56 (V): CB 33.676 33.676 33.223 0.453 RESID 56 (V): H 8.912 8.912 8.355 0.557 RESID 57 (F): N 125.409 125.409 127.508 -2.099 RESID 57 (F): HA 4.838 4.838 4.905 -0.067 RESID 57 (F): C 175.225 175.225 176.223 -0.998 RESID 57 (F): CA 57.230 57.230 57.095 0.135 RESID 57 (F): CB 39.979 39.979 40.319 -0.340 RESID 57 (F): H 8.909 8.909 9.182 -0.273 RESID 58 (V): N 124.333 124.333 125.702 -1.369 RESID 58 (V): HA 4.234 4.234 3.901 0.333 RESID 58 (V): C 174.046 174.046 175.155 -1.109 RESID 58 (V): CA 62.284 62.284 62.803 -0.520 RESID 58 (V): CB 32.350 32.350 30.604 1.746 RESID 58 (V): H 8.847 8.847 8.183 0.664 RESID 59 (N): N 125.862 125.862 125.698 0.164 RESID 59 (N): HA 4.916 4.916 4.810 0.106 RESID 59 (N): C 174.816 174.816 175.325 -0.509 RESID 59 (N): CA 52.167 52.167 52.008 0.159 RESID 59 (N): CB 38.342 38.342 38.443 -0.101 RESID 59 (N): H 8.551 8.551 8.000 0.551 RESID 60 (G): N 111.646 111.646 113.001 -1.355 RESID 60 (G): C 174.070 174.070 173.597 0.473 RESID 60 (G): CA 45.539 45.539 45.226 0.313 RESID 60 (G): H 8.624 8.624 8.270 0.354 RESID 61 (A): N 121.558 121.558 124.567 -3.009 RESID 61 (A): HA 4.281 4.281 4.518 -0.237 RESID 61 (A): C 176.772 176.772 177.245 -0.473 RESID 61 (A): CA 52.307 52.307 52.087 0.220 RESID 61 (A): CB 18.467 18.467 19.226 -0.759 RESID 61 (A): H 7.241 7.241 7.416 -0.175 RESID 62 (S): N 117.883 117.883 119.276 -1.393 RESID 62 (S): HA 4.559 4.559 4.503 0.056 RESID 62 (S): CA 56.879 56.879 57.065 -0.186 RESID 62 (S): CB 65.213 65.213 63.917 1.296 RESID 62 (S): H 8.926 8.926 8.220 0.706 RESID 63 (Q): HA 3.939 3.939 4.011 -0.072 RESID 63 (Q): CA 58.673 58.673 59.535 -0.862 RESID 63 (Q): CB 28.029 28.029 28.235 -0.206 RESID 64 (N): HA 4.485 4.485 4.402 0.083 RESID 64 (N): C 177.028 177.028 177.857 -0.829 RESID 64 (N): CA 56.169 56.169 56.355 -0.186 RESID 64 (N): CB 38.226 38.226 37.504 0.722 RESID 65 (D): N 121.501 121.501 120.592 0.909 RESID 65 (D): HA 4.360 4.360 4.688 -0.328 RESID 65 (D): C 177.773 177.773 178.599 -0.826 RESID 65 (D): CA 57.536 57.536 57.242 0.294 RESID 65 (D): CB 40.276 40.276 40.837 -0.561 RESID 65 (D): H 7.817 7.817 7.701 0.116 RESID 66 (V): N 120.142 120.142 120.091 0.051 RESID 66 (V): HA 3.356 3.356 3.592 -0.236 RESID 66 (V): C 177.749 177.749 177.850 -0.101 RESID 66 (V): CA 66.871 66.871 66.538 0.333 RESID 66 (V): CB 31.330 31.330 31.113 0.217 RESID 66 (V): H 7.815 7.815 8.058 -0.243 RESID 67 (N): N 119.575 119.575 118.320 1.255 RESID 67 (N): HA 4.419 4.419 4.497 -0.078 RESID 67 (N): C 177.413 177.413 178.010 -0.597 RESID 67 (N): CA 56.299 56.299 56.154 0.145 RESID 67 (N): CB 37.746 37.746 38.019 -0.273 RESID 67 (N): H 8.359 8.359 8.170 0.189 RESID 68 (E): N 121.218 121.218 121.364 -0.146 RESID 68 (E): HA 4.134 4.134 4.007 0.127 RESID 68 (E): C 178.519 178.519 178.657 -0.138 RESID 68 (E): CA 59.631 59.631 59.208 0.423 RESID 68 (E): CB 28.972 28.972 29.489 -0.517 RESID 68 (E): H 8.348 8.348 7.733 0.615 RESID 69 (F): N 119.235 119.235 121.459 -2.224 RESID 69 (F): HA 3.764 3.764 3.988 -0.224 RESID 69 (F): C 175.946 175.946 177.097 -1.151 RESID 69 (F): CA 61.755 61.755 62.020 -0.265 RESID 69 (F): CB 38.206 38.206 39.157 -0.951 RESID 69 (F): H 8.206 8.206 8.316 -0.110 RESID 70 (Q): N 116.573 116.573 117.184 -0.611 RESID 70 (Q): HA 3.292 3.292 2.813 0.479 RESID 70 (Q): C 177.941 177.941 178.385 -0.444 RESID 70 (Q): CA 59.438 59.438 58.877 0.562 RESID 70 (Q): CB 28.909 28.909 28.329 0.580 RESID 70 (Q): H 8.045 8.045 7.986 0.059 RESID 71 (N): N 118.046 118.046 118.499 -0.453 RESID 71 (N): HA 4.414 4.414 4.425 -0.011 RESID 71 (N): C 178.206 178.206 177.624 0.582 RESID 71 (N): CA 55.980 55.980 56.087 -0.107 RESID 71 (N): CB 38.176 38.176 38.180 -0.004 RESID 71 (N): H 8.305 8.305 8.084 0.221 RESID 72 (E): N 121.444 121.444 119.565 1.879 RESID 72 (E): HA 4.019 4.019 4.018 0.001 RESID 72 (E): C 178.086 178.086 178.637 -0.551 RESID 72 (E): CA 58.742 58.742 58.709 0.033 RESID 72 (E): CB 28.947 28.947 29.373 -0.426 RESID 72 (E): H 8.488 8.488 7.972 0.516 RESID 73 (A): N 121.841 121.841 122.077 -0.236 RESID 73 (A): HA 3.644 3.644 3.968 -0.324 RESID 73 (A): C 179.576 179.576 179.103 0.473 RESID 73 (A): CA 55.743 55.743 54.925 0.818 RESID 73 (A): CB 17.209 17.209 18.246 -1.037 RESID 73 (A): H 8.524 8.524 7.954 0.570 RESID 74 (K): N 116.743 116.743 118.609 -1.866 RESID 74 (K): HA 4.202 4.202 4.137 0.065 RESID 74 (K): C 180.000 180.000 178.814 1.186 RESID 74 (K): CA 59.147 59.147 58.935 0.211 RESID 74 (K): CB 32.437 32.437 32.325 0.112 RESID 74 (K): H 7.756 7.756 7.873 -0.117 RESID 75 (K): N 120.312 120.312 116.392 3.920 RESID 75 (K): HA 4.004 4.004 4.166 -0.162 RESID 75 (K): C 178.326 178.326 177.904 0.422 RESID 75 (K): CA 59.178 59.178 58.322 0.856 RESID 75 (K): CB 32.306 32.306 32.187 0.119 RESID 75 (K): H 7.697 7.697 7.778 -0.081 RESID 76 (E): N 114.648 114.648 118.039 -3.391 RESID 76 (E): HA 4.469 4.469 4.381 0.088 RESID 76 (E): C 176.331 176.331 176.720 -0.389 RESID 76 (E): CA 55.132 55.132 55.926 -0.794 RESID 76 (E): CB 29.889 29.889 29.940 -0.051 RESID 76 (E): H 7.865 7.865 7.710 0.155 RESID 77 (G): N 108.984 108.984 106.743 2.241 RESID 77 (G): C 174.672 174.672 174.407 0.265 RESID 77 (G): CA 46.469 46.469 45.233 1.236 RESID 77 (G): H 7.799 7.799 7.361 0.438 RESID 78 (V): N 122.181 122.181 120.668 1.513 RESID 78 (V): HA 4.100 4.100 4.126 -0.026 RESID 78 (V): C 175.249 175.249 176.159 -0.910 RESID 78 (V): CA 61.784 61.784 62.236 -0.452 RESID 78 (V): CB 33.569 33.569 32.025 1.544 RESID 78 (V): H 8.365 8.365 7.946 0.419 RESID 79 (S): N 123.710 123.710 125.647 -1.937 RESID 79 (S): HA 4.514 4.514 4.500 0.014 RESID 79 (S): C 172.844 172.844 173.747 -0.903 RESID 79 (S): CA 58.149 58.149 58.658 -0.509 RESID 79 (S): CB 63.880 63.880 62.319 1.561 RESID 79 (S): H 8.648 8.648 8.485 0.163 RESID 80 (Y): N 119.009 119.009 123.863 -4.854 RESID 80 (Y): HA 5.876 5.876 5.128 0.748 RESID 80 (Y): C 172.772 172.772 175.321 -2.549 RESID 80 (Y): CA 55.520 55.520 55.372 0.148 RESID 80 (Y): CB 41.612 41.612 39.552 2.060 RESID 80 (Y): H 7.969 7.969 7.796 0.173 RESID 81 (D): N 120.595 120.595 125.523 -4.928 RESID 81 (D): HA 4.916 4.916 4.802 0.114 RESID 81 (D): C 173.998 173.998 175.152 -1.154 RESID 81 (D): CA 52.537 52.537 53.713 -1.176 RESID 81 (D): CB 44.729 44.729 42.382 2.347 RESID 81 (D): H 8.564 8.564 8.790 -0.226 RESID 82 (V): N 121.048 121.048 124.992 -3.944 RESID 82 (V): HA 4.815 4.815 4.036 0.779 RESID 82 (V): C 174.527 174.527 175.343 -0.816 RESID 82 (V): CA 61.454 61.454 62.257 -0.803 RESID 82 (V): CB 34.085 34.085 31.683 2.402 RESID 82 (V): H 8.632 8.632 8.803 -0.171 RESID 83 (L): N 131.572 131.572 132.087 -0.515 RESID 83 (L): HA 4.621 4.621 4.555 0.066 RESID 83 (L): C 172.484 172.484 174.732 -2.248 RESID 83 (L): CA 53.568 53.568 53.734 -0.166 RESID 83 (L): CB 44.551 44.551 42.172 2.379 RESID 83 (L): H 9.160 9.160 8.532 0.628 RESID 84 (K): N 126.882 126.882 128.332 -1.450 RESID 84 (K): HA 5.431 5.431 4.996 0.435 RESID 84 (K): C 175.609 175.609 175.874 -0.265 RESID 84 (K): CA 54.252 54.252 56.010 -1.758 RESID 84 (K): CB 34.035 34.035 32.716 1.319 RESID 84 (K): H 8.618 8.618 8.482 0.136 RESID 85 (S): N 116.290 116.290 120.171 -3.881 RESID 85 (S): HA 4.697 4.697 4.737 -0.040 RESID 85 (S): C 174.046 174.046 172.325 1.721 RESID 85 (S): CA 57.502 57.502 57.834 -0.332 RESID 85 (S): CB 64.030 64.030 65.232 -1.202 RESID 85 (S): H 7.909 7.909 8.560 -0.651 RESID 86 (T): N 115.497 115.497 116.049 -0.552 RESID 86 (T): HA 4.349 4.349 4.682 -0.333 RESID 86 (T): C 172.147 172.147 172.765 -0.618 RESID 86 (T): CA 61.225 61.225 61.188 0.037 RESID 86 (T): CB 68.857 68.857 68.282 0.575 RESID 86 (T): H 8.782 8.782 8.470 0.312 RESID 87 (D): N 124.446 124.446 123.387 1.059 RESID 87 (D): HA 5.172 5.172 4.842 0.330 RESID 87 (D): CA 50.526 50.526 52.325 -1.799 RESID 87 (D): CB 42.355 42.355 41.114 1.241 RESID 87 (D): H 8.731 8.731 7.982 0.749 RESID 88 (P): HA 4.082 4.082 4.362 -0.280 RESID 88 (P): C 178.759 178.759 177.342 1.417 RESID 88 (P): CA 64.996 64.996 65.142 -0.146 RESID 88 (P): CB 32.253 32.253 32.553 -0.300 RESID 89 (E): N 119.745 119.745 118.389 1.356 RESID 89 (E): HA 4.168 4.168 4.247 -0.079 RESID 89 (E): C 178.446 178.446 178.899 -0.453 RESID 89 (E): CA 58.996 58.996 59.393 -0.397 RESID 89 (E): CB 28.433 28.433 28.521 -0.088 RESID 89 (E): H 8.098 8.098 8.653 -0.555 RESID 90 (E): N 122.691 122.691 121.132 1.559 RESID 90 (E): HA 4.051 4.051 4.408 -0.357 RESID 90 (E): C 178.711 178.711 178.945 -0.234 RESID 90 (E): CA 59.006 59.006 58.588 0.418 RESID 90 (E): CB 29.674 29.674 29.112 0.562 RESID 90 (E): H 7.385 7.385 8.424 -1.039 RESID 91 (L): N 116.573 116.573 118.618 -2.045 RESID 91 (L): HA 3.869 3.869 4.043 -0.174 RESID 91 (L): C 177.845 177.845 179.108 -1.263 RESID 91 (L): CA 58.367 58.367 57.959 0.408 RESID 91 (L): CB 43.623 43.623 41.725 1.898 RESID 91 (L): H 8.193 8.193 8.036 0.157 RESID 92 (T): N 114.081 114.081 114.659 -0.578 RESID 92 (T): HA 3.730 3.730 4.092 -0.362 RESID 92 (T): C 178.158 178.158 176.620 1.538 RESID 92 (T): CA 67.738 67.738 67.653 0.085 RESID 92 (T): CB 68.875 68.875 68.575 0.300 RESID 92 (T): H 8.049 8.049 7.747 0.302 RESID 93 (Q): N 120.734 120.734 119.677 1.057 RESID 93 (Q): HA 4.023 4.023 4.060 -0.037 RESID 93 (Q): C 178.374 178.374 178.139 0.235 RESID 93 (Q): CA 59.177 59.177 58.727 0.450 RESID 93 (Q): CB 27.867 27.867 28.129 -0.262 RESID 93 (Q): H 8.193 8.193 8.090 0.103 RESID 94 (R): N 118.386 118.386 120.611 -2.225 RESID 94 (R): HA 4.143 4.143 4.431 -0.288 RESID 94 (R): C 179.985 179.985 178.937 1.048 RESID 94 (R): CA 57.787 57.787 57.614 0.173 RESID 94 (R): CB 29.483 29.483 29.855 -0.372 RESID 94 (R): H 8.438 8.438 7.808 0.630 RESID 95 (V): N 121.388 121.388 119.777 1.611 RESID 95 (V): HA 3.359 3.359 3.602 -0.243 RESID 95 (V): C 176.547 176.547 177.692 -1.145 RESID 95 (V): CA 67.427 67.427 67.049 0.378 RESID 95 (V): CB 31.740 31.740 31.653 0.087 RESID 95 (V): H 8.262 8.262 8.356 -0.094 RESID 96 (R): N 118.714 118.714 118.654 0.060 RESID 96 (R): HA 4.012 4.012 4.250 -0.238 RESID 96 (R): C 179.144 179.144 178.259 0.885 RESID 96 (R): CA 59.666 59.666 59.541 0.125 RESID 96 (R): CB 30.177 30.177 30.013 0.164 RESID 96 (R): H 7.930 7.930 8.046 -0.116 RESID 97 (E): N 118.159 118.159 119.992 -1.833 RESID 97 (E): HA 3.998 3.998 4.098 -0.100 RESID 97 (E): C 178.519 178.519 178.596 -0.077 RESID 97 (E): CA 59.064 59.064 59.055 0.009 RESID 97 (E): CB 29.591 29.591 29.073 0.518 RESID 97 (E): H 8.258 8.258 8.224 0.034 RESID 98 (F): N 121.048 121.048 122.130 -1.082 RESID 98 (F): HA 4.153 4.153 4.274 -0.121 RESID 98 (F): C 177.148 177.148 177.437 -0.289 RESID 98 (F): CA 61.212 61.212 61.262 -0.050 RESID 98 (F): CB 39.860 39.860 39.426 0.434 RESID 98 (F): H 8.152 8.152 7.988 0.164 RESID 99 (L): N 117.083 117.083 118.078 -0.995 RESID 99 (L): HA 3.754 3.754 3.769 -0.015 RESID 99 (L): C 178.470 178.470 178.719 -0.249 RESID 99 (L): CA 56.290 56.290 57.084 -0.793 RESID 99 (L): CB 41.003 41.003 41.102 -0.099 RESID 99 (L): H 7.980 7.980 7.852 0.128 RESID 100 (K): N 120.538 120.538 117.887 2.651 RESID 100 (K): HA 4.127 4.127 4.153 -0.026 RESID 100 (K): C 178.519 178.519 178.154 0.365 RESID 100 (K): CA 59.128 59.128 58.442 0.686 RESID 100 (K): CB 32.034 32.034 32.443 -0.409 RESID 100 (K): H 7.884 7.884 8.136 -0.252 RESID 101 (T): N 111.476 111.476 111.018 0.458 RESID 101 (T): HA 4.186 4.186 4.317 -0.131 RESID 101 (T): C 175.297 175.297 176.003 -0.706 RESID 101 (T): CA 63.285 63.285 63.732 -0.447 RESID 101 (T): CB 69.257 69.257 69.359 -0.102 RESID 101 (T): H 7.854 7.854 7.758 0.096 RESID 102 (A): N 124.390 124.390 122.993 1.397 RESID 102 (A): HA 4.045 4.045 4.315 -0.270 RESID 102 (A): C 178.014 178.014 178.309 -0.295 RESID 102 (A): CA 53.472 53.472 51.919 1.553 RESID 102 (A): CB 18.606 18.606 18.660 -0.054 RESID 102 (A): H 7.873 7.873 7.628 0.245 RESID 103 (G): N 105.868 105.868 106.217 -0.349 RESID 103 (G): C 174.143 174.143 174.023 0.120 RESID 103 (G): CA 45.564 45.564 45.046 0.518 RESID 103 (G): H 7.980 7.980 7.926 0.054 RESID 104 (S): N 115.271 115.271 117.580 -2.309 RESID 104 (S): HA 4.430 4.430 4.076 0.354 RESID 104 (S): C 174.575 174.575 174.290 0.285 RESID 104 (S): CA 58.755 58.755 59.327 -0.572 RESID 104 (S): CB 63.523 63.523 61.642 1.881 RESID 104 (S): H 7.941 7.941 8.107 -0.166 RESID 105 (L): N 123.200 123.200 122.189 1.011 RESID 105 (L): HA 4.340 4.340 4.435 -0.095 RESID 105 (L): C 177.172 177.172 177.853 -0.681 RESID 105 (L): CA 54.975 54.975 54.833 0.142 RESID 105 (L): CB 42.065 42.065 42.790 -0.725 RESID 105 (L): H 8.194 8.194 8.048 0.146 RESID 106 (E): N 120.595 120.595 114.195 6.400 RESID 106 (E): HA 4.187 4.187 4.039 0.148 RESID 106 (E): C 173.974 173.974 176.050 -2.076 RESID 106 (E): CA 56.702 56.702 57.141 -0.439 RESID 106 (E): CB 30.185 30.185 27.912 2.273 RESID 106 (E): H 8.248 8.248 8.780 -0.532 RESID 107 (H): N 125.693 125.693 116.169 9.524 RESID 107 (H): HA 4.396 4.396 4.651 -0.255 RESID 107 (H): CA 57.441 57.441 55.822 1.619 RESID 107 (H): CB 30.442 30.442 27.849 2.593 RESID 107 (H): H 7.963 7.963 8.030 -0.067 N HA C CA CB H RESID 3 (K): -2.570 -0.565 -0.945 0.690 -0.702 -0.007 RESID 4 (V): -5.393 0.603 -0.233 -0.636 1.478 -0.463 RESID 5 (L): 1.333 -0.030 -1.426 -0.301 -0.776 -0.109 RESID 6 (L): -0.844 -0.130 -1.133 0.033 0.980 -0.017 RESID 7 (V): -2.143 0.372 -0.892 -0.557 1.096 0.567 RESID 8 (I): -3.083 0.194 0.142 -0.853 1.137 0.085 RESID 9 (S): -4.471 -0.002 0.949 0.044 -0.992 -0.095 RESID 10 (T): -1.428 0.144 -0.456 -2.225 -0.338 -0.523 RESID 11 (D): -1.820 0.188 ----- -0.956 0.933 -0.376 RESID 12 (T): ----- -0.043 0.232 -1.317 -0.316 ----- RESID 13 (N): 1.120 0.027 0.400 -0.082 0.512 -0.078 RESID 14 (I): 0.383 0.029 -0.065 0.435 -0.072 0.253 RESID 15 (I): -1.423 -0.099 -1.405 -2.306 -0.575 -0.242 RESID 16 (S): -0.475 0.025 -0.442 -0.615 -0.123 -0.213 RESID 17 (S): -2.112 -0.106 -0.199 -0.561 0.123 0.080 RESID 18 (V): -0.686 -0.275 -0.076 -0.399 -0.055 0.042 RESID 19 (Q): 0.851 -0.078 -0.525 0.262 0.180 0.527 RESID 20 (E): -0.354 -0.027 -0.730 -0.442 -0.285 -0.152 RESID 21 (R): -0.659 -0.108 0.001 -0.638 -0.574 -0.212 RESID 22 (A): -0.224 0.171 -0.583 -0.080 -0.733 -0.023 RESID 23 (K): -1.137 -0.115 0.076 -0.299 -0.244 0.086 RESID 24 (H): -0.189 0.025 ----- 0.354 0.619 -0.156 RESID 25 (N): ----- 0.197 -1.301 -0.749 1.470 ----- RESID 26 (Y): -0.568 0.106 ----- 0.276 1.328 -0.077 RESID 27 (P): ----- -0.029 -0.685 -0.428 -0.437 ----- RESID 28 (G): 1.204 ----- ----- 1.393 ----- -0.177 RESID 29 (R): ----- -0.020 ----- -0.706 -1.725 ----- RESID 30 (Y): ----- 0.229 -2.116 3.087 0.369 ----- RESID 31 (I): 0.740 0.511 -0.030 -1.085 1.920 0.262 RESID 32 (R): -2.183 0.053 -0.090 0.169 0.239 0.229 RESID 33 (T): 2.067 -0.200 -0.251 1.144 -1.424 0.178 RESID 34 (A): 1.037 0.050 -0.049 -0.402 -0.916 0.132 RESID 35 (T): 0.418 -0.084 -0.529 0.055 1.258 1.473 RESID 36 (S): -0.327 -0.101 -0.388 -0.586 1.002 0.166 RESID 37 (S): 0.019 -0.095 -0.073 0.172 -0.445 0.208 RESID 38 (Q): -1.067 -0.183 -0.935 0.376 -0.097 0.019 RESID 39 (D): -2.141 0.006 -0.844 -0.493 0.522 0.213 RESID 40 (I): -2.406 -0.148 -1.049 -1.225 -1.471 -0.335 RESID 41 (R): 0.727 -0.025 0.520 0.168 -0.555 -0.098 RESID 42 (D): 0.411 -0.026 0.608 0.336 -0.080 0.489 RESID 43 (I): 2.256 -0.163 -1.812 0.237 -0.157 0.772 RESID 44 (I): 0.589 0.074 -0.105 -0.916 -1.026 0.139 RESID 45 (K): -0.270 0.060 -0.196 -0.519 -0.029 -0.173 RESID 46 (S): -0.824 0.050 -0.515 -0.111 0.865 0.464 RESID 47 (M): -0.711 0.253 -0.586 -1.224 0.661 -0.153 RESID 48 (K): 2.832 -0.067 -1.551 -0.782 0.113 0.214 RESID 49 (D): 0.017 0.053 -2.378 -1.145 -0.500 0.505 RESID 50 (N): -0.194 -0.081 ----- -0.333 -0.041 -0.491 RESID 51 (G): ----- ----- 0.807 0.279 ----- ----- RESID 52 (K): 5.341 0.455 ----- -2.290 1.671 -0.255 RESID 53 (P): ----- -0.192 -0.460 -0.089 1.047 ----- RESID 54 (L): -5.782 0.138 -0.788 0.710 0.911 -0.644 RESID 55 (V): 3.657 -0.218 -0.499 0.373 -1.516 0.643 RESID 56 (V): -1.557 -0.209 -1.056 -1.548 0.453 0.557 RESID 57 (F): -2.099 -0.067 -0.998 0.135 -0.340 -0.273 RESID 58 (V): -1.369 0.333 -1.109 -0.520 1.746 0.664 RESID 59 (N): 0.164 0.106 -0.509 0.159 -0.101 0.551 RESID 60 (G): -1.355 ----- 0.473 0.313 ----- 0.354 RESID 61 (A): -3.009 -0.237 -0.473 0.220 -0.759 -0.175 RESID 62 (S): -1.393 0.056 ----- -0.186 1.296 0.706 RESID 63 (Q): ----- -0.072 ----- -0.862 -0.206 ----- RESID 64 (N): ----- 0.083 -0.829 -0.186 0.722 ----- RESID 65 (D): 0.909 -0.328 -0.826 0.294 -0.561 0.116 RESID 66 (V): 0.051 -0.236 -0.101 0.333 0.217 -0.243 RESID 67 (N): 1.255 -0.078 -0.597 0.145 -0.273 0.189 RESID 68 (E): -0.146 0.127 -0.138 0.423 -0.517 0.615 RESID 69 (F): -2.224 -0.224 -1.151 -0.265 -0.951 -0.110 RESID 70 (Q): -0.611 0.479 -0.444 0.562 0.580 0.059 RESID 71 (N): -0.453 -0.011 0.582 -0.107 -0.004 0.221 RESID 72 (E): 1.879 0.001 -0.551 0.033 -0.426 0.516 RESID 73 (A): -0.236 -0.324 0.473 0.818 -1.037 0.570 RESID 74 (K): -1.866 0.065 1.186 0.211 0.112 -0.117 RESID 75 (K): 3.920 -0.162 0.422 0.856 0.119 -0.081 RESID 76 (E): -3.391 0.088 -0.389 -0.794 -0.051 0.155 RESID 77 (G): 2.241 ----- 0.265 1.236 ----- 0.438 RESID 78 (V): 1.513 -0.026 -0.910 -0.452 1.544 0.419 RESID 79 (S): -1.937 0.014 -0.903 -0.509 1.561 0.163 RESID 80 (Y): -4.854 0.748 -2.549 0.148 2.060 0.173 RESID 81 (D): -4.928 0.114 -1.154 -1.176 2.347 -0.226 RESID 82 (V): -3.944 0.779 -0.816 -0.803 2.402 -0.171 RESID 83 (L): -0.515 0.066 -2.248 -0.166 2.379 0.628 RESID 84 (K): -1.450 0.435 -0.265 -1.758 1.319 0.136 RESID 85 (S): -3.881 -0.040 1.721 -0.332 -1.202 -0.651 RESID 86 (T): -0.552 -0.333 -0.618 0.037 0.575 0.312 RESID 87 (D): 1.059 0.330 ----- -1.799 1.241 0.749 RESID 88 (P): ----- -0.280 1.417 -0.146 -0.300 ----- RESID 89 (E): 1.356 -0.079 -0.453 -0.397 -0.088 -0.555 RESID 90 (E): 1.559 -0.357 -0.234 0.418 0.562 -1.039 RESID 91 (L): -2.045 -0.174 -1.263 0.408 1.898 0.157 RESID 92 (T): -0.578 -0.362 1.538 0.085 0.300 0.302 RESID 93 (Q): 1.057 -0.037 0.235 0.450 -0.262 0.103 RESID 94 (R): -2.225 -0.288 1.048 0.173 -0.372 0.630 RESID 95 (V): 1.611 -0.243 -1.145 0.378 0.087 -0.094 RESID 96 (R): 0.060 -0.238 0.885 0.125 0.164 -0.116 RESID 97 (E): -1.833 -0.100 -0.077 0.009 0.518 0.034 RESID 98 (F): -1.082 -0.121 -0.289 -0.050 0.434 0.164 RESID 99 (L): -0.995 -0.015 -0.249 -0.793 -0.099 0.128 RESID 100 (K): 2.651 -0.026 0.365 0.686 -0.409 -0.252 RESID 101 (T): 0.458 -0.131 -0.706 -0.447 -0.102 0.096 RESID 102 (A): 1.397 -0.270 -0.295 1.553 -0.054 0.245 RESID 103 (G): -0.349 ----- 0.120 0.518 ----- 0.054 RESID 104 (S): -2.309 0.354 0.285 -0.572 1.881 -0.166 RESID 105 (L): 1.011 -0.095 -0.681 0.142 -0.725 0.146 RESID 106 (E): 6.400 0.148 -2.076 -0.439 2.273 -0.532 RESID 107 (H): 9.524 -0.255 ----- 1.619 2.593 -0.067 DATA CS_STAT_INFO N RMS: 2.364 ppm Count: 95 Average Difference: 0.354 +/- 2.350 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 100 Average Difference: 0.003 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 95 Average Difference: 0.422 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.820 ppm Count: 106 Average Difference: 0.165 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 100 Average Difference: -0.268 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 95 Average Difference: -0.086 +/- 0.378 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 171.633 -1.626 RESID 2 (G): CA 43.762 43.762 45.794 -2.032 RESID 3 (K): N 121.714 121.714 120.352 1.362 RESID 3 (K): HA 4.759 4.759 5.335 -0.576 RESID 3 (K): C 174.575 174.575 174.985 -0.410 RESID 3 (K): CA 55.894 55.894 55.176 0.718 RESID 3 (K): CB 34.690 34.690 36.534 -1.844 RESID 3 (K): H 8.349 8.349 7.938 0.411 RESID 4 (V): N 120.652 120.652 124.694 -4.042 RESID 4 (V): HA 5.313 5.313 4.716 0.597 RESID 4 (V): C 174.119 174.119 173.950 0.169 RESID 4 (V): CA 60.007 60.007 60.172 -0.165 RESID 4 (V): CB 35.415 35.415 34.853 0.562 RESID 4 (V): H 8.213 8.213 8.795 -0.582 RESID 5 (L): N 129.714 129.714 127.504 2.210 RESID 5 (L): HA 4.475 4.475 4.430 0.045 RESID 5 (L): C 173.133 173.133 174.648 -1.515 RESID 5 (L): CA 52.661 52.661 52.857 -0.196 RESID 5 (L): CB 41.799 41.799 42.350 -0.551 RESID 5 (L): H 8.400 8.400 8.389 0.011 RESID 6 (L): N 129.544 129.544 130.366 -0.822 RESID 6 (L): HA 4.557 4.557 4.465 0.092 RESID 6 (L): C 173.758 173.758 174.778 -1.020 RESID 6 (L): CA 53.528 53.528 53.571 -0.043 RESID 6 (L): CB 43.517 43.517 42.046 1.471 RESID 6 (L): H 8.854 8.854 8.883 -0.029 RESID 7 (V): N 126.599 126.599 128.689 -2.090 RESID 7 (V): HA 4.495 4.495 4.070 0.425 RESID 7 (V): C 174.022 174.022 174.878 -0.856 RESID 7 (V): CA 61.676 61.676 62.283 -0.607 RESID 7 (V): CB 32.228 32.228 31.061 1.167 RESID 7 (V): H 8.931 8.931 8.221 0.710 RESID 8 (I): N 126.316 126.316 128.770 -2.454 RESID 8 (I): HA 4.558 4.558 4.342 0.216 RESID 8 (I): C 174.575 174.575 174.431 0.144 RESID 8 (I): CA 59.755 59.755 60.446 -0.691 RESID 8 (I): CB 41.057 41.057 39.164 1.893 RESID 8 (I): H 8.846 8.846 8.876 -0.030 RESID 9 (S): N 117.819 117.819 120.516 -2.697 RESID 9 (S): HA 4.823 4.823 4.859 -0.036 RESID 9 (S): C 175.176 175.176 174.430 0.746 RESID 9 (S): CA 56.959 56.959 57.350 -0.391 RESID 9 (S): CB 65.618 65.618 65.791 -0.173 RESID 9 (S): H 8.537 8.537 8.819 -0.282 RESID 10 (T): N 114.455 114.455 116.731 -2.276 RESID 10 (T): HA 4.326 4.326 4.460 -0.134 RESID 10 (T): C 173.710 173.710 174.466 -0.756 RESID 10 (T): CA 62.303 62.303 61.868 0.435 RESID 10 (T): CB 68.721 68.721 69.028 -0.308 RESID 10 (T): H 7.930 7.930 8.776 -0.846 RESID 11 (D): N 120.935 120.935 123.697 -2.762 RESID 11 (D): HA 4.965 4.965 4.940 0.025 RESID 11 (D): CA 52.772 52.772 53.866 -1.094 RESID 11 (D): CB 42.329 42.329 42.063 0.266 RESID 11 (D): H 7.713 7.713 7.523 0.190 RESID 12 (T): HA 4.003 4.003 3.902 0.101 RESID 12 (T): C 176.141 176.141 175.710 0.431 RESID 12 (T): CA 64.742 64.742 67.103 -2.361 RESID 12 (T): CB 68.620 68.620 68.990 -0.370 RESID 13 (N): N 121.260 121.260 119.473 1.787 RESID 13 (N): HA 4.547 4.547 4.484 0.063 RESID 13 (N): C 177.821 177.821 177.222 0.599 RESID 13 (N): CA 56.017 56.017 56.460 -0.443 RESID 13 (N): CB 38.150 38.150 37.568 0.582 RESID 13 (N): H 8.618 8.618 8.476 0.142 RESID 14 (I): N 120.595 120.595 120.312 0.283 RESID 14 (I): HA 3.924 3.924 3.870 0.054 RESID 14 (I): C 177.533 177.533 177.686 -0.153 RESID 14 (I): CA 63.172 63.172 63.078 0.094 RESID 14 (I): CB 37.182 37.182 37.371 -0.189 RESID 14 (I): H 7.728 7.728 7.505 0.223 RESID 15 (I): N 118.896 118.896 120.149 -1.253 RESID 15 (I): HA 3.612 3.612 3.642 -0.030 RESID 15 (I): C 177.052 177.052 178.300 -1.248 RESID 15 (I): CA 63.429 63.429 65.963 -2.534 RESID 15 (I): CB 36.900 36.900 37.538 -0.638 RESID 15 (I): H 7.452 7.452 8.044 -0.592 RESID 16 (S): N 114.833 114.833 115.517 -0.684 RESID 16 (S): HA 4.057 4.057 3.986 0.071 RESID 16 (S): C 176.427 176.427 176.745 -0.318 RESID 16 (S): CA 61.598 61.598 62.121 -0.523 RESID 16 (S): CB 62.681 62.681 62.741 -0.060 RESID 16 (S): H 7.981 7.981 8.226 -0.245 RESID 17 (S): N 116.552 116.552 118.617 -2.065 RESID 17 (S): HA 4.250 4.250 4.198 0.052 RESID 17 (S): C 176.908 176.908 177.021 -0.113 RESID 17 (S): CA 61.301 61.301 62.048 -0.748 RESID 17 (S): CB 62.948 62.948 62.931 0.018 RESID 17 (S): H 7.732 7.732 7.595 0.137 RESID 18 (V): N 121.898 121.898 122.044 -0.146 RESID 18 (V): HA 3.671 3.671 3.846 -0.175 RESID 18 (V): C 178.014 178.014 178.068 -0.054 RESID 18 (V): CA 66.150 66.150 66.435 -0.285 RESID 18 (V): CB 31.615 31.615 31.520 0.094 RESID 18 (V): H 8.115 8.115 7.811 0.304 RESID 19 (Q): N 120.652 120.652 119.842 0.810 RESID 19 (Q): HA 3.250 3.250 3.305 -0.055 RESID 19 (Q): C 177.581 177.581 178.101 -0.520 RESID 19 (Q): CA 59.410 59.410 59.252 0.158 RESID 19 (Q): CB 28.150 28.150 28.157 -0.007 RESID 19 (Q): H 8.293 8.293 8.169 0.124 RESID 20 (E): N 118.756 118.756 118.882 -0.126 RESID 20 (E): HA 3.927 3.927 3.941 -0.014 RESID 20 (E): C 178.783 178.783 179.301 -0.518 RESID 20 (E): CA 58.953 58.953 59.398 -0.445 RESID 20 (E): CB 29.061 29.061 29.488 -0.427 RESID 20 (E): H 7.929 7.929 8.141 -0.212 RESID 21 (R): N 118.499 118.499 117.840 0.659 RESID 21 (R): HA 4.080 4.080 4.233 -0.153 RESID 21 (R): C 178.615 178.615 178.279 0.336 RESID 21 (R): CA 58.730 58.730 58.985 -0.255 RESID 21 (R): CB 29.846 29.846 30.027 -0.181 RESID 21 (R): H 7.664 7.664 7.812 -0.148 RESID 22 (A): N 122.068 122.068 123.092 -1.024 RESID 22 (A): HA 4.389 4.389 4.368 0.021 RESID 22 (A): C 178.903 178.903 179.669 -0.766 RESID 22 (A): CA 55.271 55.271 54.999 0.272 RESID 22 (A): CB 17.817 17.817 18.538 -0.721 RESID 22 (A): H 8.276 8.276 8.306 -0.030 RESID 23 (K): N 116.347 116.347 116.876 -0.529 RESID 23 (K): HA 4.172 4.172 4.168 0.004 RESID 23 (K): C 177.773 177.773 178.353 -0.580 RESID 23 (K): CA 58.686 58.686 59.319 -0.633 RESID 23 (K): CB 32.287 32.287 32.380 -0.093 RESID 23 (K): H 8.156 8.156 8.054 0.102 RESID 24 (H): N 116.403 116.403 117.745 -1.342 RESID 24 (H): HA 4.420 4.420 4.459 -0.039 RESID 24 (H): CA 57.931 57.931 58.320 -0.389 RESID 24 (H): CB 30.724 30.724 30.342 0.382 RESID 24 (H): H 7.588 7.588 7.637 -0.049 RESID 25 (N): HA 4.568 4.568 4.423 0.145 RESID 25 (N): C 173.902 173.902 175.253 -1.351 RESID 25 (N): CA 54.153 54.153 54.976 -0.823 RESID 25 (N): CB 41.028 41.028 39.566 1.462 RESID 26 (Y): N 118.565 118.565 119.567 -1.002 RESID 26 (Y): HA 4.996 4.996 4.785 0.211 RESID 26 (Y): CA 55.793 55.793 55.574 0.219 RESID 26 (Y): CB 39.387 39.387 38.449 0.938 RESID 26 (Y): H 8.039 8.039 8.120 -0.081 RESID 27 (P): HA 4.442 4.442 4.481 -0.039 RESID 27 (P): C 177.193 177.193 176.691 0.502 RESID 27 (P): CA 62.903 62.903 62.754 0.149 RESID 27 (P): CB 32.278 32.278 30.713 1.565 RESID 28 (G): N 110.089 110.089 109.045 1.044 RESID 28 (G): CA 46.992 46.992 45.075 1.917 RESID 28 (G): H 8.567 8.567 7.709 0.858 RESID 29 (R): HA 4.227 4.227 3.768 0.459 RESID 29 (R): CA 56.887 56.887 58.835 -1.948 RESID 29 (R): CB 28.870 28.870 28.802 0.068 RESID 30 (Y): HA 4.716 4.716 4.298 0.418 RESID 30 (Y): C 173.493 173.493 176.432 -2.939 RESID 30 (Y): CA 63.528 63.528 60.718 2.810 RESID 30 (Y): CB 39.452 39.452 38.429 1.023 RESID 31 (I): N 118.868 118.868 116.799 2.069 RESID 31 (I): HA 5.093 5.093 4.662 0.431 RESID 31 (I): C 175.128 175.128 174.668 0.460 RESID 31 (I): CA 59.646 59.646 60.212 -0.566 RESID 31 (I): CB 40.302 40.302 38.640 1.662 RESID 31 (I): H 7.719 7.719 7.603 0.116 RESID 32 (R): N 125.353 125.353 128.919 -3.566 RESID 32 (R): HA 4.916 4.916 4.833 0.083 RESID 32 (R): C 174.431 174.431 173.884 0.547 RESID 32 (R): CA 53.599 53.599 53.865 -0.267 RESID 32 (R): CB 34.801 34.801 34.615 0.186 RESID 32 (R): H 9.246 9.246 8.878 0.368 RESID 33 (T): N 116.017 116.017 115.963 0.054 RESID 33 (T): HA 5.167 5.167 5.176 -0.009 RESID 33 (T): C 173.325 173.325 174.287 -0.962 RESID 33 (T): CA 61.031 61.031 60.272 0.759 RESID 33 (T): CB 70.351 70.351 70.313 0.038 RESID 33 (T): H 8.568 8.568 8.325 0.243 RESID 34 (A): N 126.429 126.429 129.324 -2.895 RESID 34 (A): HA 4.844 4.844 4.871 -0.027 RESID 34 (A): C 175.898 175.898 176.891 -0.993 RESID 34 (A): CA 50.522 50.522 50.612 -0.090 RESID 34 (A): CB 19.981 19.981 19.013 0.968 RESID 34 (A): H 8.729 8.729 8.674 0.055 RESID 35 (T): N 116.630 116.630 117.613 -0.983 RESID 35 (T): HA 4.578 4.578 4.635 -0.057 RESID 35 (T): C 173.373 173.373 174.042 -0.669 RESID 35 (T): CA 61.683 61.683 61.517 0.166 RESID 35 (T): CB 70.732 70.732 69.146 1.586 RESID 35 (T): H 10.129 10.129 8.192 1.937 RESID 36 (S): N 113.402 113.402 112.755 0.647 RESID 36 (S): HA 4.836 4.836 4.625 0.211 RESID 36 (S): C 174.458 174.458 174.383 0.075 RESID 36 (S): CA 56.524 56.524 56.138 0.386 RESID 36 (S): CB 66.884 66.884 65.257 1.627 RESID 36 (S): H 7.632 7.632 7.366 0.266 RESID 37 (S): N 116.371 116.371 120.668 -4.297 RESID 37 (S): HA 4.069 4.069 4.334 -0.265 RESID 37 (S): C 176.403 176.403 176.244 0.159 RESID 37 (S): CA 61.535 61.535 61.520 0.015 RESID 37 (S): CB 62.527 62.527 63.082 -0.555 RESID 37 (S): H 8.898 8.898 8.876 0.022 RESID 38 (Q): N 121.235 121.235 120.678 0.557 RESID 38 (Q): HA 3.878 3.878 4.103 -0.225 RESID 38 (Q): C 177.533 177.533 177.916 -0.383 RESID 38 (Q): CA 58.904 58.904 58.603 0.301 RESID 38 (Q): CB 27.762 27.762 27.890 -0.128 RESID 38 (Q): H 8.360 8.360 7.850 0.510 RESID 39 (D): N 118.782 118.782 120.210 -1.428 RESID 39 (D): HA 4.388 4.388 4.443 -0.055 RESID 39 (D): C 178.158 178.158 178.519 -0.361 RESID 39 (D): CA 57.465 57.465 57.181 0.284 RESID 39 (D): CB 41.077 41.077 40.677 0.400 RESID 39 (D): H 7.819 7.819 8.158 -0.339 RESID 40 (I): N 117.989 117.989 120.643 -2.654 RESID 40 (I): HA 3.554 3.554 3.687 -0.133 RESID 40 (I): C 176.908 176.908 178.023 -1.115 RESID 40 (I): CA 64.315 64.315 65.052 -0.737 RESID 40 (I): CB 36.541 36.541 38.005 -1.464 RESID 40 (I): H 7.463 7.463 7.684 -0.221 RESID 41 (R): N 119.009 119.009 118.613 0.396 RESID 41 (R): HA 3.852 3.852 3.897 -0.045 RESID 41 (R): C 178.951 178.951 178.254 0.697 RESID 41 (R): CA 60.212 60.212 59.229 0.983 RESID 41 (R): CB 29.311 29.311 29.275 0.036 RESID 41 (R): H 7.906 7.906 7.845 0.061 RESID 42 (D): N 120.482 120.482 119.374 1.108 RESID 42 (D): HA 4.394 4.394 4.457 -0.063 RESID 42 (D): C 179.216 179.216 178.741 0.475 RESID 42 (D): CA 57.542 57.542 57.059 0.483 RESID 42 (D): CB 40.597 40.597 40.583 0.014 RESID 42 (D): H 8.344 8.344 7.639 0.705 RESID 43 (I): N 122.521 122.521 119.972 2.549 RESID 43 (I): HA 3.524 3.524 3.653 -0.129 RESID 43 (I): C 176.282 176.282 178.057 -1.775 RESID 43 (I): CA 65.488 65.488 65.642 -0.154 RESID 43 (I): CB 38.049 38.049 38.186 -0.137 RESID 43 (I): H 8.519 8.519 7.526 0.993 RESID 44 (I): N 120.597 120.597 119.276 1.321 RESID 44 (I): HA 3.554 3.554 3.568 -0.015 RESID 44 (I): C 177.941 177.941 177.887 0.054 RESID 44 (I): CA 64.518 64.518 64.740 -0.222 RESID 44 (I): CB 36.409 36.409 37.376 -0.967 RESID 44 (I): H 8.185 8.185 7.811 0.374 RESID 45 (K): N 118.708 118.708 120.261 -1.553 RESID 45 (K): HA 3.960 3.960 3.848 0.112 RESID 45 (K): C 178.855 178.855 178.995 -0.140 RESID 45 (K): CA 59.597 59.597 60.136 -0.539 RESID 45 (K): CB 32.085 32.085 32.275 -0.190 RESID 45 (K): H 7.923 7.923 8.177 -0.254 RESID 46 (S): N 113.741 113.741 115.344 -1.603 RESID 46 (S): HA 4.377 4.377 4.123 0.254 RESID 46 (S): C 175.729 175.729 176.294 -0.565 RESID 46 (S): CA 60.566 60.566 61.714 -1.148 RESID 46 (S): CB 63.479 63.479 63.115 0.363 RESID 46 (S): H 7.921 7.921 7.830 0.091 RESID 47 (M): N 119.745 119.745 117.578 2.167 RESID 47 (M): HA 4.607 4.607 4.245 0.362 RESID 47 (M): C 177.557 177.557 177.206 0.351 RESID 47 (M): CA 55.646 55.646 55.742 -0.097 RESID 47 (M): CB 32.363 32.363 31.624 0.739 RESID 47 (M): H 7.855 7.855 7.730 0.125 RESID 48 (K): N 120.595 120.595 117.397 3.198 RESID 48 (K): HA 4.077 4.077 4.047 0.030 RESID 48 (K): C 176.860 176.860 177.985 -1.125 RESID 48 (K): CA 58.000 58.000 58.701 -0.701 RESID 48 (K): CB 32.278 32.278 32.242 0.036 RESID 48 (K): H 7.682 7.682 7.462 0.220 RESID 49 (D): N 118.386 118.386 117.575 0.811 RESID 49 (D): HA 4.593 4.593 4.541 0.052 RESID 49 (D): C 175.417 175.417 177.613 -2.196 RESID 49 (D): CA 55.131 55.131 55.820 -0.689 RESID 49 (D): CB 40.784 40.784 41.953 -1.169 RESID 49 (D): H 8.314 8.314 7.838 0.476 RESID 50 (N): N 115.136 115.136 117.941 -2.805 RESID 50 (N): HA 4.724 4.724 4.551 0.173 RESID 50 (N): CA 53.047 53.047 55.006 -1.959 RESID 50 (N): CB 39.933 39.933 39.544 0.389 RESID 50 (N): H 7.794 7.794 8.390 -0.596 RESID 51 (G): C 174.359 174.359 173.765 0.594 RESID 51 (G): CA 45.950 45.950 44.691 1.259 RESID 52 (K): N 122.683 122.683 117.806 4.877 RESID 52 (K): HA 4.561 4.561 4.077 0.484 RESID 52 (K): CA 54.153 54.153 56.476 -2.323 RESID 52 (K): CB 32.278 32.278 31.411 0.867 RESID 52 (K): H 8.035 8.035 8.376 -0.341 RESID 53 (P): HA 5.083 5.083 4.968 0.115 RESID 53 (P): C 175.345 175.345 175.991 -0.646 RESID 53 (P): CA 62.405 62.405 62.811 -0.406 RESID 53 (P): CB 33.069 33.069 32.385 0.684 RESID 54 (L): N 118.103 118.103 123.309 -5.206 RESID 54 (L): HA 4.970 4.970 4.792 0.178 RESID 54 (L): C 174.383 174.383 175.349 -0.966 RESID 54 (L): CA 54.011 54.011 53.955 0.056 RESID 54 (L): CB 47.981 47.981 47.059 0.922 RESID 54 (L): H 8.138 8.138 8.758 -0.620 RESID 55 (V): N 124.786 124.786 120.963 3.823 RESID 55 (V): HA 4.407 4.407 4.523 -0.116 RESID 55 (V): C 173.469 173.469 174.100 -0.631 RESID 55 (V): CA 61.163 61.163 61.791 -0.628 RESID 55 (V): CB 32.868 32.868 35.155 -2.287 RESID 55 (V): H 8.877 8.877 8.417 0.460 RESID 56 (V): N 126.202 126.202 126.407 -0.205 RESID 56 (V): HA 4.705 4.705 4.961 -0.256 RESID 56 (V): C 174.143 174.143 175.174 -1.031 RESID 56 (V): CA 59.298 59.298 60.514 -1.216 RESID 56 (V): CB 33.676 33.676 33.486 0.190 RESID 56 (V): H 8.912 8.912 8.563 0.349 RESID 57 (F): N 125.409 125.409 127.687 -2.278 RESID 57 (F): HA 4.838 4.838 4.832 0.006 RESID 57 (F): C 175.225 175.225 176.390 -1.165 RESID 57 (F): CA 57.230 57.230 57.446 -0.216 RESID 57 (F): CB 39.979 39.979 39.634 0.345 RESID 57 (F): H 8.909 8.909 9.311 -0.402 RESID 58 (V): N 124.333 124.333 126.071 -1.738 RESID 58 (V): HA 4.234 4.234 4.052 0.182 RESID 58 (V): C 174.046 174.046 175.082 -1.036 RESID 58 (V): CA 62.284 62.284 62.482 -0.198 RESID 58 (V): CB 32.350 32.350 30.401 1.949 RESID 58 (V): H 8.847 8.847 8.454 0.393 RESID 59 (N): N 125.862 125.862 125.240 0.622 RESID 59 (N): HA 4.916 4.916 4.790 0.126 RESID 59 (N): C 174.816 174.816 175.570 -0.754 RESID 59 (N): CA 52.167 52.167 52.162 0.005 RESID 59 (N): CB 38.342 38.342 39.285 -0.943 RESID 59 (N): H 8.551 8.551 7.973 0.578 RESID 60 (G): N 111.646 111.646 114.529 -2.883 RESID 60 (G): C 174.070 174.070 173.889 0.181 RESID 60 (G): CA 45.539 45.539 45.245 0.294 RESID 60 (G): H 8.624 8.624 8.680 -0.056 RESID 61 (A): N 121.558 121.558 124.865 -3.307 RESID 61 (A): HA 4.281 4.281 4.175 0.106 RESID 61 (A): C 176.772 176.772 176.719 0.053 RESID 61 (A): CA 52.307 52.307 52.683 -0.376 RESID 61 (A): CB 18.467 18.467 19.260 -0.793 RESID 61 (A): H 7.241 7.241 7.513 -0.272 RESID 62 (S): N 117.883 117.883 116.638 1.245 RESID 62 (S): HA 4.559 4.559 4.614 -0.055 RESID 62 (S): CA 56.879 56.879 57.043 -0.164 RESID 62 (S): CB 65.213 65.213 64.567 0.646 RESID 62 (S): H 8.926 8.926 8.386 0.540 RESID 63 (Q): HA 3.939 3.939 4.058 -0.119 RESID 63 (Q): CA 58.673 58.673 59.185 -0.512 RESID 63 (Q): CB 28.029 28.029 28.124 -0.095 RESID 64 (N): HA 4.485 4.485 4.437 0.048 RESID 64 (N): C 177.028 177.028 177.737 -0.709 RESID 64 (N): CA 56.169 56.169 56.260 -0.091 RESID 64 (N): CB 38.226 38.226 37.465 0.761 RESID 65 (D): N 121.501 121.501 120.680 0.821 RESID 65 (D): HA 4.360 4.360 4.695 -0.335 RESID 65 (D): C 177.773 177.773 178.556 -0.783 RESID 65 (D): CA 57.536 57.536 57.160 0.376 RESID 65 (D): CB 40.276 40.276 40.802 -0.526 RESID 65 (D): H 7.817 7.817 7.594 0.223 RESID 66 (V): N 120.142 120.142 120.349 -0.207 RESID 66 (V): HA 3.356 3.356 3.504 -0.148 RESID 66 (V): C 177.749 177.749 177.662 0.087 RESID 66 (V): CA 66.871 66.871 66.759 0.112 RESID 66 (V): CB 31.330 31.330 31.579 -0.249 RESID 66 (V): H 7.815 7.815 7.798 0.017 RESID 67 (N): N 119.575 119.575 118.083 1.492 RESID 67 (N): HA 4.419 4.419 4.461 -0.042 RESID 67 (N): C 177.413 177.413 177.981 -0.568 RESID 67 (N): CA 56.299 56.299 56.278 0.021 RESID 67 (N): CB 37.746 37.746 37.858 -0.112 RESID 67 (N): H 8.359 8.359 8.301 0.058 RESID 68 (E): N 121.218 121.218 120.318 0.900 RESID 68 (E): HA 4.134 4.134 4.036 0.098 RESID 68 (E): C 178.519 178.519 178.298 0.221 RESID 68 (E): CA 59.631 59.631 59.037 0.594 RESID 68 (E): CB 28.972 28.972 29.400 -0.428 RESID 68 (E): H 8.348 8.348 7.470 0.878 RESID 69 (F): N 119.235 119.235 122.188 -2.953 RESID 69 (F): HA 3.764 3.764 3.961 -0.197 RESID 69 (F): C 175.946 175.946 176.958 -1.012 RESID 69 (F): CA 61.755 61.755 62.201 -0.446 RESID 69 (F): CB 38.206 38.206 39.130 -0.924 RESID 69 (F): H 8.206 8.206 8.125 0.081 RESID 70 (Q): N 116.573 116.573 116.897 -0.324 RESID 70 (Q): HA 3.292 3.292 2.810 0.482 RESID 70 (Q): C 177.941 177.941 178.363 -0.422 RESID 70 (Q): CA 59.438 59.438 58.917 0.521 RESID 70 (Q): CB 28.909 28.909 28.278 0.631 RESID 70 (Q): H 8.045 8.045 8.278 -0.233 RESID 71 (N): N 118.046 118.046 118.148 -0.102 RESID 71 (N): HA 4.414 4.414 4.435 -0.021 RESID 71 (N): C 178.206 178.206 177.493 0.713 RESID 71 (N): CA 55.980 55.980 55.924 0.056 RESID 71 (N): CB 38.176 38.176 38.037 0.139 RESID 71 (N): H 8.305 8.305 7.861 0.444 RESID 72 (E): N 121.444 121.444 119.596 1.848 RESID 72 (E): HA 4.019 4.019 3.951 0.068 RESID 72 (E): C 178.086 178.086 178.759 -0.673 RESID 72 (E): CA 58.742 58.742 58.879 -0.137 RESID 72 (E): CB 28.947 28.947 29.021 -0.074 RESID 72 (E): H 8.488 8.488 8.048 0.440 RESID 73 (A): N 121.841 121.841 122.312 -0.471 RESID 73 (A): HA 3.644 3.644 3.889 -0.245 RESID 73 (A): C 179.576 179.576 179.007 0.569 RESID 73 (A): CA 55.743 55.743 55.212 0.531 RESID 73 (A): CB 17.209 17.209 18.396 -1.187 RESID 73 (A): H 8.524 8.524 7.871 0.653 RESID 74 (K): N 116.743 116.743 118.553 -1.810 RESID 74 (K): HA 4.202 4.202 4.126 0.076 RESID 74 (K): C 180.000 180.000 178.913 1.087 RESID 74 (K): CA 59.147 59.147 58.925 0.222 RESID 74 (K): CB 32.437 32.437 32.331 0.106 RESID 74 (K): H 7.756 7.756 7.805 -0.049 RESID 75 (K): N 120.312 120.312 117.286 3.026 RESID 75 (K): HA 4.004 4.004 4.220 -0.216 RESID 75 (K): C 178.326 178.326 178.271 0.055 RESID 75 (K): CA 59.178 59.178 58.456 0.722 RESID 75 (K): CB 32.306 32.306 32.182 0.124 RESID 75 (K): H 7.697 7.697 7.815 -0.118 RESID 76 (E): N 114.648 114.648 116.812 -2.164 RESID 76 (E): HA 4.469 4.469 4.403 0.066 RESID 76 (E): C 176.331 176.331 176.841 -0.510 RESID 76 (E): CA 55.132 55.132 55.449 -0.317 RESID 76 (E): CB 29.889 29.889 29.638 0.251 RESID 76 (E): H 7.865 7.865 7.692 0.173 RESID 77 (G): N 108.984 108.984 107.618 1.366 RESID 77 (G): C 174.672 174.672 174.544 0.128 RESID 77 (G): CA 46.469 46.469 45.297 1.172 RESID 77 (G): H 7.799 7.799 7.504 0.295 RESID 78 (V): N 122.181 122.181 120.893 1.288 RESID 78 (V): HA 4.100 4.100 4.084 0.016 RESID 78 (V): C 175.249 175.249 175.604 -0.355 RESID 78 (V): CA 61.784 61.784 62.684 -0.900 RESID 78 (V): CB 33.569 33.569 32.358 1.211 RESID 78 (V): H 8.365 8.365 7.802 0.563 RESID 79 (S): N 123.710 123.710 123.398 0.312 RESID 79 (S): HA 4.514 4.514 4.725 -0.211 RESID 79 (S): C 172.844 172.844 173.160 -0.316 RESID 79 (S): CA 58.149 58.149 57.982 0.167 RESID 79 (S): CB 63.880 63.880 64.069 -0.189 RESID 79 (S): H 8.648 8.648 8.531 0.117 RESID 80 (Y): N 119.009 119.009 118.891 0.118 RESID 80 (Y): HA 5.876 5.876 5.550 0.326 RESID 80 (Y): C 172.772 172.772 173.924 -1.152 RESID 80 (Y): CA 55.520 55.520 55.937 -0.417 RESID 80 (Y): CB 41.612 41.612 42.224 -0.612 RESID 80 (Y): H 7.969 7.969 8.009 -0.040 RESID 81 (D): N 120.595 120.595 123.381 -2.786 RESID 81 (D): HA 4.916 4.916 4.881 0.035 RESID 81 (D): C 173.998 173.998 175.244 -1.246 RESID 81 (D): CA 52.537 52.537 52.658 -0.121 RESID 81 (D): CB 44.729 44.729 43.624 1.105 RESID 81 (D): H 8.564 8.564 8.798 -0.234 RESID 82 (V): N 121.048 121.048 125.870 -4.822 RESID 82 (V): HA 4.815 4.815 4.086 0.729 RESID 82 (V): C 174.527 174.527 175.140 -0.613 RESID 82 (V): CA 61.454 61.454 62.051 -0.597 RESID 82 (V): CB 34.085 34.085 31.170 2.915 RESID 82 (V): H 8.632 8.632 8.656 -0.024 RESID 83 (L): N 131.572 131.572 131.475 0.097 RESID 83 (L): HA 4.621 4.621 4.653 -0.032 RESID 83 (L): C 172.484 172.484 174.626 -2.142 RESID 83 (L): CA 53.568 53.568 53.820 -0.252 RESID 83 (L): CB 44.551 44.551 42.962 1.589 RESID 83 (L): H 9.160 9.160 8.635 0.525 RESID 84 (K): N 126.882 126.882 128.505 -1.623 RESID 84 (K): HA 5.431 5.431 5.240 0.191 RESID 84 (K): C 175.609 175.609 175.734 -0.125 RESID 84 (K): CA 54.252 54.252 55.576 -1.324 RESID 84 (K): CB 34.035 34.035 32.729 1.306 RESID 84 (K): H 8.618 8.618 8.747 -0.129 RESID 85 (S): N 116.290 116.290 120.363 -4.073 RESID 85 (S): HA 4.697 4.697 4.719 -0.022 RESID 85 (S): C 174.046 174.046 173.004 1.042 RESID 85 (S): CA 57.502 57.502 57.402 0.100 RESID 85 (S): CB 64.030 64.030 65.686 -1.657 RESID 85 (S): H 7.909 7.909 8.328 -0.418 RESID 86 (T): N 115.497 115.497 116.846 -1.349 RESID 86 (T): HA 4.349 4.349 4.419 -0.070 RESID 86 (T): C 172.147 172.147 172.934 -0.787 RESID 86 (T): CA 61.225 61.225 62.024 -0.799 RESID 86 (T): CB 68.857 68.857 68.795 0.062 RESID 86 (T): H 8.782 8.782 8.530 0.252 RESID 87 (D): N 124.446 124.446 126.358 -1.912 RESID 87 (D): HA 5.172 5.172 4.841 0.331 RESID 87 (D): CA 50.526 50.526 52.001 -1.475 RESID 87 (D): CB 42.355 42.355 43.654 -1.299 RESID 87 (D): H 8.731 8.731 8.302 0.429 RESID 88 (P): HA 4.082 4.082 4.436 -0.354 RESID 88 (P): C 178.759 178.759 177.390 1.369 RESID 88 (P): CA 64.996 64.996 64.856 0.140 RESID 88 (P): CB 32.253 32.253 32.730 -0.477 RESID 89 (E): N 119.745 119.745 117.227 2.518 RESID 89 (E): HA 4.168 4.168 4.209 -0.041 RESID 89 (E): C 178.446 178.446 178.509 -0.063 RESID 89 (E): CA 58.996 58.996 58.419 0.577 RESID 89 (E): CB 28.433 28.433 28.837 -0.404 RESID 89 (E): H 8.098 8.098 7.929 0.169 RESID 90 (E): N 122.691 122.691 121.578 1.113 RESID 90 (E): HA 4.051 4.051 4.078 -0.027 RESID 90 (E): C 178.711 178.711 178.778 -0.067 RESID 90 (E): CA 59.006 59.006 59.183 -0.177 RESID 90 (E): CB 29.674 29.674 29.854 -0.180 RESID 90 (E): H 7.385 7.385 8.135 -0.750 RESID 91 (L): N 116.573 116.573 118.085 -1.512 RESID 91 (L): HA 3.869 3.869 4.058 -0.189 RESID 91 (L): C 177.845 177.845 179.176 -1.331 RESID 91 (L): CA 58.367 58.367 57.929 0.438 RESID 91 (L): CB 43.623 43.623 41.914 1.708 RESID 91 (L): H 8.193 8.193 8.120 0.073 RESID 92 (T): N 114.081 114.081 114.953 -0.872 RESID 92 (T): HA 3.730 3.730 4.043 -0.313 RESID 92 (T): C 178.158 178.158 176.452 1.706 RESID 92 (T): CA 67.738 67.738 67.206 0.532 RESID 92 (T): CB 68.875 68.875 68.674 0.201 RESID 92 (T): H 8.049 8.049 7.832 0.217 RESID 93 (Q): N 120.734 120.734 120.505 0.229 RESID 93 (Q): HA 4.023 4.023 4.099 -0.076 RESID 93 (Q): C 178.374 178.374 178.500 -0.126 RESID 93 (Q): CA 59.177 59.177 58.860 0.317 RESID 93 (Q): CB 27.867 27.867 28.279 -0.411 RESID 93 (Q): H 8.193 8.193 7.974 0.219 RESID 94 (R): N 118.386 118.386 119.904 -1.518 RESID 94 (R): HA 4.143 4.143 4.413 -0.270 RESID 94 (R): C 179.985 179.985 178.996 0.989 RESID 94 (R): CA 57.787 57.787 57.471 0.316 RESID 94 (R): CB 29.483 29.483 29.802 -0.319 RESID 94 (R): H 8.438 8.438 7.914 0.524 RESID 95 (V): N 121.388 121.388 120.081 1.307 RESID 95 (V): HA 3.359 3.359 3.597 -0.238 RESID 95 (V): C 176.547 176.547 177.589 -1.042 RESID 95 (V): CA 67.427 67.427 67.009 0.418 RESID 95 (V): CB 31.740 31.740 31.577 0.163 RESID 95 (V): H 8.262 8.262 8.159 0.103 RESID 96 (R): N 118.714 118.714 118.478 0.236 RESID 96 (R): HA 4.012 4.012 4.322 -0.310 RESID 96 (R): C 179.144 179.144 178.656 0.488 RESID 96 (R): CA 59.666 59.666 58.862 0.804 RESID 96 (R): CB 30.177 30.177 30.099 0.078 RESID 96 (R): H 7.930 7.930 8.097 -0.167 RESID 97 (E): N 118.159 118.159 119.924 -1.765 RESID 97 (E): HA 3.998 3.998 4.104 -0.106 RESID 97 (E): C 178.519 178.519 178.544 -0.025 RESID 97 (E): CA 59.064 59.064 58.592 0.472 RESID 97 (E): CB 29.591 29.591 29.139 0.452 RESID 97 (E): H 8.258 8.258 8.076 0.182 RESID 98 (F): N 121.048 121.048 121.875 -0.827 RESID 98 (F): HA 4.153 4.153 4.216 -0.063 RESID 98 (F): C 177.148 177.148 177.085 0.063 RESID 98 (F): CA 61.212 61.212 61.482 -0.270 RESID 98 (F): CB 39.860 39.860 39.536 0.324 RESID 98 (F): H 8.152 8.152 7.923 0.229 RESID 99 (L): N 117.083 117.083 117.422 -0.339 RESID 99 (L): HA 3.754 3.754 3.849 -0.095 RESID 99 (L): C 178.470 178.470 178.549 -0.079 RESID 99 (L): CA 56.290 56.290 57.162 -0.872 RESID 99 (L): CB 41.003 41.003 41.210 -0.207 RESID 99 (L): H 7.980 7.980 8.314 -0.334 RESID 100 (K): N 120.538 120.538 118.682 1.856 RESID 100 (K): HA 4.127 4.127 4.121 0.006 RESID 100 (K): C 178.519 178.519 177.615 0.904 RESID 100 (K): CA 59.128 59.128 59.008 0.120 RESID 100 (K): CB 32.034 32.034 32.596 -0.562 RESID 100 (K): H 7.884 7.884 7.439 0.445 RESID 101 (T): N 111.476 111.476 111.807 -0.331 RESID 101 (T): HA 4.186 4.186 4.289 -0.103 RESID 101 (T): C 175.297 175.297 175.533 -0.236 RESID 101 (T): CA 63.285 63.285 63.227 0.058 RESID 101 (T): CB 69.257 69.257 69.603 -0.346 RESID 101 (T): H 7.854 7.854 7.463 0.391 RESID 102 (A): N 124.390 124.390 121.948 2.442 RESID 102 (A): HA 4.045 4.045 4.453 -0.408 RESID 102 (A): C 178.014 178.014 176.881 1.133 RESID 102 (A): CA 53.472 53.472 51.973 1.499 RESID 102 (A): CB 18.606 18.606 18.947 -0.341 RESID 102 (A): H 7.873 7.873 7.761 0.112 RESID 103 (G): N 105.868 105.868 104.712 1.156 RESID 103 (G): C 174.143 174.143 174.633 -0.490 RESID 103 (G): CA 45.564 45.564 45.822 -0.258 RESID 103 (G): H 7.980 7.980 7.422 0.558 RESID 104 (S): N 115.271 115.271 116.023 -0.752 RESID 104 (S): HA 4.430 4.430 4.413 0.017 RESID 104 (S): C 174.575 174.575 174.493 0.082 RESID 104 (S): CA 58.755 58.755 58.573 0.182 RESID 104 (S): CB 63.523 63.523 63.025 0.498 RESID 104 (S): H 7.941 7.941 7.768 0.173 RESID 105 (L): N 123.200 123.200 123.194 0.006 RESID 105 (L): HA 4.340 4.340 4.195 0.145 RESID 105 (L): C 177.172 177.172 177.152 0.020 RESID 105 (L): CA 54.975 54.975 55.647 -0.672 RESID 105 (L): CB 42.065 42.065 42.483 -0.418 RESID 105 (L): H 8.194 8.194 7.506 0.688 RESID 106 (E): N 120.595 120.595 121.312 -0.717 RESID 106 (E): HA 4.187 4.187 4.348 -0.161 RESID 106 (E): C 173.974 173.974 176.486 -2.512 RESID 106 (E): CA 56.702 56.702 56.304 0.398 RESID 106 (E): CB 30.185 30.185 30.384 -0.199 RESID 106 (E): H 8.248 8.248 8.473 -0.225 RESID 107 (H): N 125.693 125.693 114.646 11.047 RESID 107 (H): HA 4.396 4.396 4.311 0.085 RESID 107 (H): CA 57.441 57.441 57.005 0.436 RESID 107 (H): CB 30.442 30.442 28.174 2.268 RESID 107 (H): H 7.963 7.963 8.480 -0.517 N HA C CA CB H RESID 3 (K): 1.362 -0.576 -0.410 0.718 -1.844 0.411 RESID 4 (V): -4.042 0.597 0.169 -0.165 0.562 -0.582 RESID 5 (L): 2.210 0.045 -1.515 -0.196 -0.551 0.011 RESID 6 (L): -0.822 0.092 -1.020 -0.043 1.471 -0.029 RESID 7 (V): -2.090 0.425 -0.856 -0.607 1.167 0.710 RESID 8 (I): -2.454 0.216 0.144 -0.691 1.893 -0.030 RESID 9 (S): -2.697 -0.036 0.746 -0.391 -0.173 -0.282 RESID 10 (T): -2.276 -0.134 -0.756 0.435 -0.308 -0.846 RESID 11 (D): -2.762 0.025 ----- -1.094 0.266 0.190 RESID 12 (T): ----- 0.101 0.431 -2.361 -0.370 ----- RESID 13 (N): 1.787 0.063 0.599 -0.443 0.582 0.142 RESID 14 (I): 0.283 0.054 -0.153 0.094 -0.189 0.223 RESID 15 (I): -1.253 -0.030 -1.248 -2.534 -0.638 -0.592 RESID 16 (S): -0.684 0.071 -0.318 -0.523 -0.060 -0.245 RESID 17 (S): -2.065 0.052 -0.113 -0.748 0.018 0.137 RESID 18 (V): -0.146 -0.175 -0.054 -0.285 0.094 0.304 RESID 19 (Q): 0.810 -0.055 -0.520 0.158 -0.007 0.124 RESID 20 (E): -0.126 -0.014 -0.518 -0.445 -0.427 -0.212 RESID 21 (R): 0.659 -0.153 0.336 -0.255 -0.181 -0.148 RESID 22 (A): -1.024 0.021 -0.766 0.272 -0.721 -0.030 RESID 23 (K): -0.529 0.004 -0.580 -0.633 -0.093 0.102 RESID 24 (H): -1.342 -0.039 ----- -0.389 0.382 -0.049 RESID 25 (N): ----- 0.145 -1.351 -0.823 1.462 ----- RESID 26 (Y): -1.002 0.211 ----- 0.219 0.938 -0.081 RESID 27 (P): ----- -0.039 0.502 0.149 1.565 ----- RESID 28 (G): 1.044 ----- ----- 1.917 ----- 0.858 RESID 29 (R): ----- 0.459 ----- -1.948 0.068 ----- RESID 30 (Y): ----- 0.418 -2.939 2.810 1.023 ----- RESID 31 (I): 2.069 0.431 0.460 -0.566 1.662 0.116 RESID 32 (R): -3.566 0.083 0.547 -0.267 0.186 0.368 RESID 33 (T): 0.054 -0.009 -0.962 0.759 0.038 0.243 RESID 34 (A): -2.895 -0.027 -0.993 -0.090 0.968 0.055 RESID 35 (T): -0.983 -0.057 -0.669 0.166 1.586 1.937 RESID 36 (S): 0.647 0.211 0.075 0.386 1.627 0.266 RESID 37 (S): -4.297 -0.265 0.159 0.015 -0.555 0.022 RESID 38 (Q): 0.557 -0.225 -0.383 0.301 -0.128 0.510 RESID 39 (D): -1.428 -0.055 -0.361 0.284 0.400 -0.339 RESID 40 (I): -2.654 -0.133 -1.115 -0.737 -1.464 -0.221 RESID 41 (R): 0.396 -0.045 0.697 0.983 0.036 0.061 RESID 42 (D): 1.108 -0.063 0.475 0.483 0.014 0.705 RESID 43 (I): 2.549 -0.129 -1.775 -0.154 -0.137 0.993 RESID 44 (I): 1.321 -0.015 0.054 -0.222 -0.967 0.374 RESID 45 (K): -1.553 0.112 -0.140 -0.539 -0.190 -0.254 RESID 46 (S): -1.603 0.254 -0.565 -1.148 0.363 0.091 RESID 47 (M): 2.167 0.362 0.351 -0.097 0.739 0.125 RESID 48 (K): 3.198 0.030 -1.125 -0.701 0.036 0.220 RESID 49 (D): 0.811 0.052 -2.196 -0.689 -1.169 0.476 RESID 50 (N): -2.805 0.173 ----- -1.959 0.389 -0.596 RESID 51 (G): ----- ----- 0.594 1.259 ----- ----- RESID 52 (K): 4.877 0.484 ----- -2.323 0.867 -0.341 RESID 53 (P): ----- 0.115 -0.646 -0.406 0.684 ----- RESID 54 (L): -5.206 0.178 -0.966 0.056 0.922 -0.620 RESID 55 (V): 3.823 -0.116 -0.631 -0.628 -2.287 0.460 RESID 56 (V): -0.205 -0.256 -1.031 -1.216 0.190 0.349 RESID 57 (F): -2.278 0.006 -1.165 -0.216 0.345 -0.402 RESID 58 (V): -1.738 0.182 -1.036 -0.198 1.949 0.393 RESID 59 (N): 0.622 0.126 -0.754 0.005 -0.943 0.578 RESID 60 (G): -2.883 ----- 0.181 0.294 ----- -0.056 RESID 61 (A): -3.307 0.106 0.053 -0.376 -0.793 -0.272 RESID 62 (S): 1.245 -0.055 ----- -0.164 0.646 0.540 RESID 63 (Q): ----- -0.119 ----- -0.512 -0.095 ----- RESID 64 (N): ----- 0.048 -0.709 -0.091 0.761 ----- RESID 65 (D): 0.821 -0.335 -0.783 0.376 -0.526 0.223 RESID 66 (V): -0.207 -0.148 0.087 0.112 -0.249 0.017 RESID 67 (N): 1.492 -0.042 -0.568 0.021 -0.112 0.058 RESID 68 (E): 0.900 0.098 0.221 0.594 -0.428 0.878 RESID 69 (F): -2.953 -0.197 -1.012 -0.446 -0.924 0.081 RESID 70 (Q): -0.324 0.482 -0.422 0.521 0.631 -0.233 RESID 71 (N): -0.102 -0.021 0.713 0.056 0.139 0.444 RESID 72 (E): 1.848 0.068 -0.673 -0.137 -0.074 0.440 RESID 73 (A): -0.471 -0.245 0.569 0.531 -1.187 0.653 RESID 74 (K): -1.810 0.076 1.087 0.222 0.106 -0.049 RESID 75 (K): 3.026 -0.216 0.055 0.722 0.124 -0.118 RESID 76 (E): -2.164 0.066 -0.510 -0.317 0.251 0.173 RESID 77 (G): 1.366 ----- 0.128 1.172 ----- 0.295 RESID 78 (V): 1.288 0.016 -0.355 -0.900 1.211 0.563 RESID 79 (S): 0.312 -0.211 -0.316 0.167 -0.189 0.117 RESID 80 (Y): 0.118 0.326 -1.152 -0.417 -0.612 -0.040 RESID 81 (D): -2.786 0.035 -1.246 -0.121 1.105 -0.234 RESID 82 (V): -4.822 0.729 -0.613 -0.597 2.915 -0.024 RESID 83 (L): 0.097 -0.032 -2.142 -0.252 1.589 0.525 RESID 84 (K): -1.623 0.191 -0.125 -1.324 1.306 -0.129 RESID 85 (S): -4.073 -0.022 1.042 0.100 -1.657 -0.418 RESID 86 (T): -1.349 -0.070 -0.787 -0.799 0.062 0.252 RESID 87 (D): -1.912 0.331 ----- -1.475 -1.299 0.429 RESID 88 (P): ----- -0.354 1.369 0.140 -0.477 ----- RESID 89 (E): 2.518 -0.041 -0.063 0.577 -0.404 0.169 RESID 90 (E): 1.113 -0.027 -0.067 -0.177 -0.180 -0.750 RESID 91 (L): -1.512 -0.189 -1.331 0.438 1.708 0.073 RESID 92 (T): -0.872 -0.313 1.706 0.532 0.201 0.217 RESID 93 (Q): 0.229 -0.076 -0.126 0.317 -0.411 0.219 RESID 94 (R): -1.518 -0.270 0.989 0.316 -0.319 0.524 RESID 95 (V): 1.307 -0.238 -1.042 0.418 0.163 0.103 RESID 96 (R): 0.236 -0.310 0.488 0.804 0.078 -0.167 RESID 97 (E): -1.765 -0.106 -0.025 0.472 0.452 0.182 RESID 98 (F): -0.827 -0.063 0.063 -0.270 0.324 0.229 RESID 99 (L): -0.339 -0.095 -0.079 -0.872 -0.207 -0.334 RESID 100 (K): 1.856 0.006 0.904 0.120 -0.562 0.445 RESID 101 (T): -0.331 -0.103 -0.236 0.058 -0.346 0.391 RESID 102 (A): 2.442 -0.408 1.133 1.499 -0.341 0.112 RESID 103 (G): 1.156 ----- -0.490 -0.258 ----- 0.558 RESID 104 (S): -0.752 0.017 0.082 0.182 0.498 0.173 RESID 105 (L): 0.006 0.145 0.020 -0.672 -0.418 0.688 RESID 106 (E): -0.717 -0.161 -2.512 0.398 -0.199 -0.225 RESID 107 (H): 11.047 0.085 ----- 0.436 2.268 -0.517 DATA CS_STAT_INFO N RMS: 2.301 ppm Count: 95 Average Difference: 0.307 +/- 2.293 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 100 Average Difference: -0.015 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 95 Average Difference: 0.331 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 0.824 ppm Count: 106 Average Difference: 0.150 +/- 0.814 ppm DATA CS_STAT_INFO CB RMS: 0.905 ppm Count: 100 Average Difference: -0.156 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 95 Average Difference: -0.125 +/- 0.414 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.054 -2.047 RESID 2 (G): CA 43.762 43.762 45.002 -1.240 RESID 3 (K): N 121.714 121.714 120.920 0.794 RESID 3 (K): HA 4.759 4.759 5.598 -0.839 RESID 3 (K): C 174.575 174.575 175.325 -0.750 RESID 3 (K): CA 55.894 55.894 55.320 0.574 RESID 3 (K): CB 34.690 34.690 36.761 -2.071 RESID 3 (K): H 8.349 8.349 7.922 0.427 RESID 4 (V): N 120.652 120.652 125.127 -4.475 RESID 4 (V): HA 5.313 5.313 4.848 0.465 RESID 4 (V): C 174.119 174.119 174.217 -0.098 RESID 4 (V): CA 60.007 60.007 60.340 -0.333 RESID 4 (V): CB 35.415 35.415 34.398 1.017 RESID 4 (V): H 8.213 8.213 8.852 -0.639 RESID 5 (L): N 129.714 129.714 127.466 2.248 RESID 5 (L): HA 4.475 4.475 4.555 -0.080 RESID 5 (L): C 173.133 173.133 174.834 -1.701 RESID 5 (L): CA 52.661 52.661 52.755 -0.094 RESID 5 (L): CB 41.799 41.799 42.462 -0.663 RESID 5 (L): H 8.400 8.400 8.381 0.019 RESID 6 (L): N 129.544 129.544 130.810 -1.266 RESID 6 (L): HA 4.557 4.557 4.617 -0.060 RESID 6 (L): C 173.758 173.758 174.792 -1.034 RESID 6 (L): CA 53.528 53.528 53.433 0.095 RESID 6 (L): CB 43.517 43.517 42.402 1.115 RESID 6 (L): H 8.854 8.854 8.818 0.036 RESID 7 (V): N 126.599 126.599 129.143 -2.544 RESID 7 (V): HA 4.495 4.495 4.176 0.319 RESID 7 (V): C 174.022 174.022 175.007 -0.985 RESID 7 (V): CA 61.676 61.676 62.595 -0.919 RESID 7 (V): CB 32.228 32.228 30.949 1.279 RESID 7 (V): H 8.931 8.931 8.459 0.472 RESID 8 (I): N 126.316 126.316 128.585 -2.269 RESID 8 (I): HA 4.558 4.558 4.396 0.162 RESID 8 (I): C 174.575 174.575 174.853 -0.278 RESID 8 (I): CA 59.755 59.755 60.576 -0.821 RESID 8 (I): CB 41.057 41.057 39.923 1.134 RESID 8 (I): H 8.846 8.846 8.621 0.225 RESID 9 (S): N 117.819 117.819 118.664 -0.845 RESID 9 (S): HA 4.823 4.823 4.723 0.100 RESID 9 (S): C 175.176 175.176 174.362 0.814 RESID 9 (S): CA 56.959 56.959 57.118 -0.159 RESID 9 (S): CB 65.618 65.618 65.742 -0.124 RESID 9 (S): H 8.537 8.537 8.365 0.172 RESID 10 (T): N 114.455 114.455 115.716 -1.261 RESID 10 (T): HA 4.326 4.326 4.209 0.117 RESID 10 (T): C 173.710 173.710 174.643 -0.933 RESID 10 (T): CA 62.303 62.303 63.262 -0.959 RESID 10 (T): CB 68.721 68.721 68.929 -0.208 RESID 10 (T): H 7.930 7.930 8.553 -0.623 RESID 11 (D): N 120.935 120.935 123.687 -2.752 RESID 11 (D): HA 4.965 4.965 4.940 0.025 RESID 11 (D): CA 52.772 52.772 53.618 -0.847 RESID 11 (D): CB 42.329 42.329 41.536 0.793 RESID 11 (D): H 7.713 7.713 7.513 0.200 RESID 12 (T): HA 4.003 4.003 4.021 -0.018 RESID 12 (T): C 176.141 176.141 175.408 0.733 RESID 12 (T): CA 64.742 64.742 65.851 -1.109 RESID 12 (T): CB 68.620 68.620 68.969 -0.349 RESID 13 (N): N 121.260 121.260 119.968 1.292 RESID 13 (N): HA 4.547 4.547 4.520 0.027 RESID 13 (N): C 177.821 177.821 177.568 0.253 RESID 13 (N): CA 56.017 56.017 55.929 0.088 RESID 13 (N): CB 38.150 38.150 37.759 0.391 RESID 13 (N): H 8.618 8.618 8.525 0.093 RESID 14 (I): N 120.595 120.595 120.693 -0.098 RESID 14 (I): HA 3.924 3.924 3.856 0.068 RESID 14 (I): C 177.533 177.533 177.824 -0.291 RESID 14 (I): CA 63.172 63.172 62.998 0.174 RESID 14 (I): CB 37.182 37.182 37.018 0.164 RESID 14 (I): H 7.728 7.728 7.613 0.115 RESID 15 (I): N 118.896 118.896 120.341 -1.445 RESID 15 (I): HA 3.612 3.612 3.630 -0.018 RESID 15 (I): C 177.052 177.052 178.067 -1.015 RESID 15 (I): CA 63.429 63.429 65.783 -2.354 RESID 15 (I): CB 36.900 36.900 37.432 -0.532 RESID 15 (I): H 7.452 7.452 7.489 -0.037 RESID 16 (S): N 114.833 114.833 116.041 -1.208 RESID 16 (S): HA 4.057 4.057 4.064 -0.007 RESID 16 (S): C 176.427 176.427 176.929 -0.502 RESID 16 (S): CA 61.598 61.598 62.115 -0.517 RESID 16 (S): CB 62.681 62.681 62.404 0.277 RESID 16 (S): H 7.981 7.981 8.097 -0.116 RESID 17 (S): N 116.552 116.552 118.610 -2.058 RESID 17 (S): HA 4.250 4.250 4.401 -0.151 RESID 17 (S): C 176.908 176.908 176.853 0.055 RESID 17 (S): CA 61.301 61.301 61.606 -0.305 RESID 17 (S): CB 62.948 62.948 62.873 0.076 RESID 17 (S): H 7.732 7.732 7.541 0.191 RESID 18 (V): N 121.898 121.898 122.907 -1.009 RESID 18 (V): HA 3.671 3.671 3.738 -0.067 RESID 18 (V): C 178.014 178.014 177.975 0.039 RESID 18 (V): CA 66.150 66.150 66.246 -0.096 RESID 18 (V): CB 31.615 31.615 31.484 0.131 RESID 18 (V): H 8.115 8.115 7.890 0.225 RESID 19 (Q): N 120.652 120.652 119.658 0.994 RESID 19 (Q): HA 3.250 3.250 3.249 0.001 RESID 19 (Q): C 177.581 177.581 178.134 -0.553 RESID 19 (Q): CA 59.410 59.410 59.201 0.209 RESID 19 (Q): CB 28.150 28.150 28.030 0.120 RESID 19 (Q): H 8.293 8.293 7.865 0.428 RESID 20 (E): N 118.756 118.756 118.867 -0.111 RESID 20 (E): HA 3.927 3.927 3.980 -0.053 RESID 20 (E): C 178.783 178.783 179.464 -0.681 RESID 20 (E): CA 58.953 58.953 59.288 -0.335 RESID 20 (E): CB 29.061 29.061 29.340 -0.279 RESID 20 (E): H 7.929 7.929 7.714 0.215 RESID 21 (R): N 118.499 118.499 118.965 -0.466 RESID 21 (R): HA 4.080 4.080 4.042 0.038 RESID 21 (R): C 178.615 178.615 178.789 -0.174 RESID 21 (R): CA 58.730 58.730 59.467 -0.737 RESID 21 (R): CB 29.846 29.846 30.272 -0.426 RESID 21 (R): H 7.664 7.664 7.869 -0.205 RESID 22 (A): N 122.068 122.068 121.808 0.260 RESID 22 (A): HA 4.389 4.389 4.319 0.070 RESID 22 (A): C 178.903 178.903 179.212 -0.309 RESID 22 (A): CA 55.271 55.271 54.996 0.275 RESID 22 (A): CB 17.817 17.817 18.720 -0.903 RESID 22 (A): H 8.276 8.276 8.337 -0.061 RESID 23 (K): N 116.347 116.347 117.503 -1.156 RESID 23 (K): HA 4.172 4.172 4.403 -0.231 RESID 23 (K): C 177.773 177.773 178.248 -0.475 RESID 23 (K): CA 58.686 58.686 58.514 0.172 RESID 23 (K): CB 32.287 32.287 32.445 -0.158 RESID 23 (K): H 8.156 8.156 8.024 0.132 RESID 24 (H): N 116.403 116.403 118.629 -2.226 RESID 24 (H): HA 4.420 4.420 4.397 0.023 RESID 24 (H): CA 57.931 57.931 58.953 -1.022 RESID 24 (H): CB 30.724 30.724 30.035 0.689 RESID 24 (H): H 7.588 7.588 7.975 -0.387 RESID 25 (N): HA 4.568 4.568 4.498 0.070 RESID 25 (N): C 173.902 173.902 174.516 -0.614 RESID 25 (N): CA 54.153 54.153 54.409 -0.256 RESID 25 (N): CB 41.028 41.028 39.404 1.624 RESID 26 (Y): N 118.565 118.565 118.194 0.371 RESID 26 (Y): HA 4.996 4.996 4.932 0.064 RESID 26 (Y): CA 55.793 55.793 55.242 0.551 RESID 26 (Y): CB 39.387 39.387 40.265 -0.878 RESID 26 (Y): H 8.039 8.039 7.956 0.083 RESID 27 (P): HA 4.442 4.442 4.503 -0.061 RESID 27 (P): C 177.193 177.193 177.475 -0.282 RESID 27 (P): CA 62.903 62.903 63.020 -0.117 RESID 27 (P): CB 32.278 32.278 32.590 -0.312 RESID 28 (G): N 110.089 110.089 109.268 0.821 RESID 28 (G): CA 46.992 46.992 45.010 1.982 RESID 28 (G): H 8.567 8.567 8.734 -0.167 RESID 29 (R): HA 4.227 4.227 4.457 -0.230 RESID 29 (R): CA 56.887 56.887 56.742 0.145 RESID 29 (R): CB 28.870 28.870 31.664 -2.794 RESID 30 (Y): HA 4.716 4.716 4.389 0.327 RESID 30 (Y): C 173.493 173.493 176.012 -2.519 RESID 30 (Y): CA 63.528 63.528 61.182 2.346 RESID 30 (Y): CB 39.452 39.452 38.785 0.667 RESID 31 (I): N 118.868 118.868 117.634 1.234 RESID 31 (I): HA 5.093 5.093 4.622 0.471 RESID 31 (I): C 175.128 175.128 175.349 -0.221 RESID 31 (I): CA 59.646 59.646 60.906 -1.260 RESID 31 (I): CB 40.302 40.302 38.295 2.007 RESID 31 (I): H 7.719 7.719 7.782 -0.063 RESID 32 (R): N 125.353 125.353 127.979 -2.626 RESID 32 (R): HA 4.916 4.916 4.821 0.095 RESID 32 (R): C 174.431 174.431 174.519 -0.088 RESID 32 (R): CA 53.599 53.599 53.916 -0.317 RESID 32 (R): CB 34.801 34.801 34.829 -0.028 RESID 32 (R): H 9.246 9.246 9.053 0.193 RESID 33 (T): N 116.017 116.017 114.273 1.744 RESID 33 (T): HA 5.167 5.167 5.370 -0.203 RESID 33 (T): C 173.325 173.325 173.632 -0.307 RESID 33 (T): CA 61.031 61.031 60.054 0.977 RESID 33 (T): CB 70.351 70.351 71.468 -1.117 RESID 33 (T): H 8.568 8.568 8.256 0.312 RESID 34 (A): N 126.429 126.429 126.383 0.046 RESID 34 (A): HA 4.844 4.844 4.737 0.107 RESID 34 (A): C 175.898 175.898 176.110 -0.212 RESID 34 (A): CA 50.522 50.522 50.907 -0.385 RESID 34 (A): CB 19.981 19.981 20.766 -0.785 RESID 34 (A): H 8.729 8.729 8.418 0.311 RESID 35 (T): N 116.630 116.630 118.036 -1.406 RESID 35 (T): HA 4.578 4.578 4.526 0.052 RESID 35 (T): C 173.373 173.373 174.643 -1.270 RESID 35 (T): CA 61.683 61.683 62.748 -1.065 RESID 35 (T): CB 70.732 70.732 69.375 1.357 RESID 35 (T): H 10.129 10.129 8.793 1.335 RESID 36 (S): N 113.402 113.402 113.784 -0.382 RESID 36 (S): HA 4.836 4.836 4.941 -0.105 RESID 36 (S): C 174.458 174.458 174.590 -0.132 RESID 36 (S): CA 56.524 56.524 55.634 0.890 RESID 36 (S): CB 66.884 66.884 64.756 2.128 RESID 36 (S): H 7.632 7.632 7.674 -0.042 RESID 37 (S): N 116.371 116.371 119.014 -2.643 RESID 37 (S): HA 4.069 4.069 4.290 -0.221 RESID 37 (S): C 176.403 176.403 176.402 0.001 RESID 37 (S): CA 61.535 61.535 60.786 0.749 RESID 37 (S): CB 62.527 62.527 63.026 -0.499 RESID 37 (S): H 8.898 8.898 8.811 0.087 RESID 38 (Q): N 121.235 121.235 122.078 -0.843 RESID 38 (Q): HA 3.878 3.878 4.132 -0.254 RESID 38 (Q): C 177.533 177.533 177.828 -0.295 RESID 38 (Q): CA 58.904 58.904 58.583 0.321 RESID 38 (Q): CB 27.762 27.762 27.898 -0.136 RESID 38 (Q): H 8.360 8.360 7.774 0.586 RESID 39 (D): N 118.782 118.782 120.642 -1.860 RESID 39 (D): HA 4.388 4.388 4.396 -0.008 RESID 39 (D): C 178.158 178.158 178.693 -0.535 RESID 39 (D): CA 57.465 57.465 57.474 -0.009 RESID 39 (D): CB 41.077 41.077 40.261 0.815 RESID 39 (D): H 7.819 7.819 8.430 -0.611 RESID 40 (I): N 117.989 117.989 120.542 -2.553 RESID 40 (I): HA 3.554 3.554 3.689 -0.135 RESID 40 (I): C 176.908 176.908 178.013 -1.105 RESID 40 (I): CA 64.315 64.315 65.377 -1.062 RESID 40 (I): CB 36.541 36.541 37.927 -1.386 RESID 40 (I): H 7.463 7.463 7.821 -0.358 RESID 41 (R): N 119.009 119.009 118.027 0.982 RESID 41 (R): HA 3.852 3.852 3.913 -0.061 RESID 41 (R): C 178.951 178.951 178.633 0.318 RESID 41 (R): CA 60.212 60.212 59.130 1.081 RESID 41 (R): CB 29.311 29.311 29.284 0.027 RESID 41 (R): H 7.906 7.906 7.862 0.044 RESID 42 (D): N 120.482 120.482 118.920 1.562 RESID 42 (D): HA 4.394 4.394 4.525 -0.131 RESID 42 (D): C 179.216 179.216 178.644 0.572 RESID 42 (D): CA 57.542 57.542 57.049 0.493 RESID 42 (D): CB 40.597 40.597 40.544 0.053 RESID 42 (D): H 8.344 8.344 7.700 0.644 RESID 43 (I): N 122.521 122.521 120.420 2.101 RESID 43 (I): HA 3.524 3.524 3.711 -0.187 RESID 43 (I): C 176.282 176.282 178.201 -1.919 RESID 43 (I): CA 65.488 65.488 65.471 0.017 RESID 43 (I): CB 38.049 38.049 38.292 -0.243 RESID 43 (I): H 8.519 8.519 7.846 0.673 RESID 44 (I): N 120.597 120.597 119.173 1.424 RESID 44 (I): HA 3.554 3.554 3.549 0.005 RESID 44 (I): C 177.941 177.941 177.867 0.074 RESID 44 (I): CA 64.518 64.518 64.801 -0.283 RESID 44 (I): CB 36.409 36.409 37.342 -0.933 RESID 44 (I): H 8.185 8.185 8.034 0.151 RESID 45 (K): N 118.708 118.708 119.825 -1.117 RESID 45 (K): HA 3.960 3.960 3.978 -0.018 RESID 45 (K): C 178.855 178.855 178.437 0.418 RESID 45 (K): CA 59.597 59.597 59.836 -0.239 RESID 45 (K): CB 32.085 32.085 32.426 -0.341 RESID 45 (K): H 7.923 7.923 8.042 -0.119 RESID 46 (S): N 113.741 113.741 113.251 0.490 RESID 46 (S): HA 4.377 4.377 4.393 -0.016 RESID 46 (S): C 175.729 175.729 176.480 -0.751 RESID 46 (S): CA 60.566 60.566 60.350 0.216 RESID 46 (S): CB 63.479 63.479 63.432 0.047 RESID 46 (S): H 7.921 7.921 7.777 0.144 RESID 47 (M): N 119.745 119.745 121.384 -1.639 RESID 47 (M): HA 4.607 4.607 4.344 0.263 RESID 47 (M): C 177.557 177.557 178.490 -0.933 RESID 47 (M): CA 55.646 55.646 56.608 -0.962 RESID 47 (M): CB 32.363 32.363 31.502 0.861 RESID 47 (M): H 7.855 7.855 7.859 -0.004 RESID 48 (K): N 120.595 120.595 118.913 1.682 RESID 48 (K): HA 4.077 4.077 4.164 -0.087 RESID 48 (K): C 176.860 176.860 177.523 -0.663 RESID 48 (K): CA 58.000 58.000 58.686 -0.686 RESID 48 (K): CB 32.278 32.278 32.087 0.191 RESID 48 (K): H 7.682 7.682 7.682 0.000 RESID 49 (D): N 118.386 118.386 116.471 1.915 RESID 49 (D): HA 4.593 4.593 4.746 -0.153 RESID 49 (D): C 175.417 175.417 175.290 0.127 RESID 49 (D): CA 55.131 55.131 54.689 0.442 RESID 49 (D): CB 40.784 40.784 41.538 -0.755 RESID 49 (D): H 8.314 8.314 7.768 0.546 RESID 50 (N): N 115.136 115.136 119.142 -4.006 RESID 50 (N): HA 4.724 4.724 4.898 -0.174 RESID 50 (N): CA 53.047 53.047 52.473 0.574 RESID 50 (N): CB 39.933 39.933 39.100 0.833 RESID 50 (N): H 7.794 7.794 7.487 0.307 RESID 51 (G): C 174.359 174.359 173.216 1.143 RESID 51 (G): CA 45.950 45.950 44.890 1.060 RESID 52 (K): N 122.683 122.683 119.744 2.939 RESID 52 (K): HA 4.561 4.561 4.858 -0.297 RESID 52 (K): CA 54.153 54.153 52.677 1.476 RESID 52 (K): CB 32.278 32.278 34.856 -2.578 RESID 52 (K): H 8.035 8.035 7.584 0.451 RESID 53 (P): HA 5.083 5.083 5.457 -0.374 RESID 53 (P): C 175.345 175.345 175.813 -0.468 RESID 53 (P): CA 62.405 62.405 62.385 0.020 RESID 53 (P): CB 33.069 33.069 32.370 0.700 RESID 54 (L): N 118.103 118.103 122.985 -4.882 RESID 54 (L): HA 4.970 4.970 4.999 -0.029 RESID 54 (L): C 174.383 174.383 175.298 -0.915 RESID 54 (L): CA 54.011 54.011 53.545 0.466 RESID 54 (L): CB 47.981 47.981 47.154 0.827 RESID 54 (L): H 8.138 8.138 8.605 -0.467 RESID 55 (V): N 124.786 124.786 121.126 3.660 RESID 55 (V): HA 4.407 4.407 4.487 -0.080 RESID 55 (V): C 173.469 173.469 173.767 -0.298 RESID 55 (V): CA 61.163 61.163 61.216 -0.053 RESID 55 (V): CB 32.868 32.868 34.053 -1.185 RESID 55 (V): H 8.877 8.877 8.416 0.461 RESID 56 (V): N 126.202 126.202 127.338 -1.136 RESID 56 (V): HA 4.705 4.705 4.855 -0.150 RESID 56 (V): C 174.143 174.143 175.349 -1.206 RESID 56 (V): CA 59.298 59.298 60.407 -1.109 RESID 56 (V): CB 33.676 33.676 32.153 1.523 RESID 56 (V): H 8.912 8.912 8.287 0.625 RESID 57 (F): N 125.409 125.409 127.895 -2.486 RESID 57 (F): HA 4.838 4.838 4.728 0.110 RESID 57 (F): C 175.225 175.225 175.879 -0.654 RESID 57 (F): CA 57.230 57.230 57.323 -0.093 RESID 57 (F): CB 39.979 39.979 39.938 0.041 RESID 57 (F): H 8.909 8.909 9.096 -0.187 RESID 58 (V): N 124.333 124.333 125.100 -0.767 RESID 58 (V): HA 4.234 4.234 4.041 0.193 RESID 58 (V): C 174.046 174.046 175.297 -1.251 RESID 58 (V): CA 62.284 62.284 62.675 -0.391 RESID 58 (V): CB 32.350 32.350 30.173 2.177 RESID 58 (V): H 8.847 8.847 8.321 0.526 RESID 59 (N): N 125.862 125.862 125.968 -0.106 RESID 59 (N): HA 4.916 4.916 4.707 0.209 RESID 59 (N): C 174.816 174.816 175.433 -0.617 RESID 59 (N): CA 52.167 52.167 52.487 -0.320 RESID 59 (N): CB 38.342 38.342 39.140 -0.798 RESID 59 (N): H 8.551 8.551 7.964 0.587 RESID 60 (G): N 111.646 111.646 113.510 -1.864 RESID 60 (G): C 174.070 174.070 173.092 0.978 RESID 60 (G): CA 45.539 45.539 45.471 0.068 RESID 60 (G): H 8.624 8.624 8.354 0.270 RESID 61 (A): N 121.558 121.558 122.018 -0.460 RESID 61 (A): HA 4.281 4.281 5.105 -0.824 RESID 61 (A): C 176.772 176.772 176.602 0.170 RESID 61 (A): CA 52.307 52.307 50.869 1.438 RESID 61 (A): CB 18.467 18.467 21.341 -2.874 RESID 61 (A): H 7.241 7.241 7.487 -0.246 RESID 62 (S): N 117.883 117.883 115.764 2.119 RESID 62 (S): HA 4.559 4.559 4.529 0.030 RESID 62 (S): CA 56.879 56.879 57.045 -0.166 RESID 62 (S): CB 65.213 65.213 64.523 0.690 RESID 62 (S): H 8.926 8.926 8.603 0.323 RESID 63 (Q): HA 3.939 3.939 4.107 -0.168 RESID 63 (Q): CA 58.673 58.673 58.586 0.087 RESID 63 (Q): CB 28.029 28.029 28.424 -0.395 RESID 64 (N): HA 4.485 4.485 4.440 0.045 RESID 64 (N): C 177.028 177.028 177.068 -0.040 RESID 64 (N): CA 56.169 56.169 56.676 -0.507 RESID 64 (N): CB 38.226 38.226 38.265 -0.039 RESID 65 (D): N 121.501 121.501 120.851 0.650 RESID 65 (D): HA 4.360 4.360 4.476 -0.116 RESID 65 (D): C 177.773 177.773 178.272 -0.499 RESID 65 (D): CA 57.536 57.536 57.032 0.504 RESID 65 (D): CB 40.276 40.276 40.823 -0.547 RESID 65 (D): H 7.817 7.817 7.677 0.140 RESID 66 (V): N 120.142 120.142 120.821 -0.679 RESID 66 (V): HA 3.356 3.356 3.524 -0.168 RESID 66 (V): C 177.749 177.749 178.052 -0.303 RESID 66 (V): CA 66.871 66.871 66.644 0.227 RESID 66 (V): CB 31.330 31.330 31.576 -0.246 RESID 66 (V): H 7.815 7.815 7.910 -0.095 RESID 67 (N): N 119.575 119.575 117.754 1.821 RESID 67 (N): HA 4.419 4.419 4.430 -0.011 RESID 67 (N): C 177.413 177.413 177.938 -0.525 RESID 67 (N): CA 56.299 56.299 56.279 0.020 RESID 67 (N): CB 37.746 37.746 37.819 -0.074 RESID 67 (N): H 8.359 8.359 8.343 0.016 RESID 68 (E): N 121.218 121.218 119.845 1.373 RESID 68 (E): HA 4.134 4.134 4.109 0.025 RESID 68 (E): C 178.519 178.519 178.590 -0.071 RESID 68 (E): CA 59.631 59.631 58.464 1.167 RESID 68 (E): CB 28.972 28.972 28.947 0.025 RESID 68 (E): H 8.348 8.348 7.562 0.786 RESID 69 (F): N 119.235 119.235 122.196 -2.961 RESID 69 (F): HA 3.764 3.764 3.994 -0.230 RESID 69 (F): C 175.946 175.946 176.926 -0.980 RESID 69 (F): CA 61.755 61.755 62.172 -0.417 RESID 69 (F): CB 38.206 38.206 38.975 -0.769 RESID 69 (F): H 8.206 8.206 8.340 -0.134 RESID 70 (Q): N 116.573 116.573 117.465 -0.892 RESID 70 (Q): HA 3.292 3.292 2.583 0.709 RESID 70 (Q): C 177.941 177.941 178.295 -0.354 RESID 70 (Q): CA 59.438 59.438 58.888 0.550 RESID 70 (Q): CB 28.909 28.909 28.064 0.845 RESID 70 (Q): H 8.045 8.045 7.923 0.122 RESID 71 (N): N 118.046 118.046 117.434 0.612 RESID 71 (N): HA 4.414 4.414 4.366 0.048 RESID 71 (N): C 178.206 178.206 177.690 0.516 RESID 71 (N): CA 55.980 55.980 56.425 -0.445 RESID 71 (N): CB 38.176 38.176 38.375 -0.199 RESID 71 (N): H 8.305 8.305 8.166 0.139 RESID 72 (E): N 121.444 121.444 119.700 1.744 RESID 72 (E): HA 4.019 4.019 3.948 0.071 RESID 72 (E): C 178.086 178.086 178.705 -0.619 RESID 72 (E): CA 58.742 58.742 58.940 -0.198 RESID 72 (E): CB 28.947 28.947 28.969 -0.022 RESID 72 (E): H 8.488 8.488 8.014 0.474 RESID 73 (A): N 121.841 121.841 121.725 0.116 RESID 73 (A): HA 3.644 3.644 3.882 -0.238 RESID 73 (A): C 179.576 179.576 179.483 0.093 RESID 73 (A): CA 55.743 55.743 55.233 0.510 RESID 73 (A): CB 17.209 17.209 18.175 -0.966 RESID 73 (A): H 8.524 8.524 7.854 0.670 RESID 74 (K): N 116.743 116.743 117.194 -0.451 RESID 74 (K): HA 4.202 4.202 4.154 0.048 RESID 74 (K): C 180.000 180.000 178.727 1.273 RESID 74 (K): CA 59.147 59.147 58.663 0.484 RESID 74 (K): CB 32.437 32.437 32.481 -0.044 RESID 74 (K): H 7.756 7.756 7.915 -0.159 RESID 75 (K): N 120.312 120.312 117.757 2.555 RESID 75 (K): HA 4.004 4.004 4.314 -0.310 RESID 75 (K): C 178.326 178.326 178.127 0.199 RESID 75 (K): CA 59.178 59.178 58.259 0.919 RESID 75 (K): CB 32.306 32.306 32.434 -0.128 RESID 75 (K): H 7.697 7.697 7.740 -0.043 RESID 76 (E): N 114.648 114.648 117.672 -3.024 RESID 76 (E): HA 4.469 4.469 4.380 0.089 RESID 76 (E): C 176.331 176.331 177.188 -0.857 RESID 76 (E): CA 55.132 55.132 56.064 -0.932 RESID 76 (E): CB 29.889 29.889 30.283 -0.394 RESID 76 (E): H 7.865 7.865 7.756 0.109 RESID 77 (G): N 108.984 108.984 107.082 1.902 RESID 77 (G): C 174.672 174.672 174.224 0.448 RESID 77 (G): CA 46.469 46.469 45.237 1.232 RESID 77 (G): H 7.799 7.799 7.624 0.175 RESID 78 (V): N 122.181 122.181 121.439 0.742 RESID 78 (V): HA 4.100 4.100 4.232 -0.132 RESID 78 (V): C 175.249 175.249 175.911 -0.662 RESID 78 (V): CA 61.784 61.784 62.330 -0.546 RESID 78 (V): CB 33.569 33.569 32.063 1.506 RESID 78 (V): H 8.365 8.365 7.744 0.621 RESID 79 (S): N 123.710 123.710 124.321 -0.611 RESID 79 (S): HA 4.514 4.514 4.613 -0.099 RESID 79 (S): C 172.844 172.844 173.870 -1.026 RESID 79 (S): CA 58.149 58.149 57.293 0.856 RESID 79 (S): CB 63.880 63.880 62.889 0.991 RESID 79 (S): H 8.648 8.648 8.359 0.289 RESID 80 (Y): N 119.009 119.009 124.223 -5.214 RESID 80 (Y): HA 5.876 5.876 5.083 0.793 RESID 80 (Y): C 172.772 172.772 175.317 -2.545 RESID 80 (Y): CA 55.520 55.520 55.617 -0.097 RESID 80 (Y): CB 41.612 41.612 39.442 2.170 RESID 80 (Y): H 7.969 7.969 8.205 -0.236 RESID 81 (D): N 120.595 120.595 124.498 -3.903 RESID 81 (D): HA 4.916 4.916 4.924 -0.008 RESID 81 (D): C 173.998 173.998 175.216 -1.218 RESID 81 (D): CA 52.537 52.537 52.986 -0.449 RESID 81 (D): CB 44.729 44.729 43.104 1.625 RESID 81 (D): H 8.564 8.564 8.774 -0.210 RESID 82 (V): N 121.048 121.048 125.381 -4.333 RESID 82 (V): HA 4.815 4.815 4.395 0.420 RESID 82 (V): C 174.527 174.527 175.170 -0.643 RESID 82 (V): CA 61.454 61.454 62.261 -0.807 RESID 82 (V): CB 34.085 34.085 32.654 1.431 RESID 82 (V): H 8.632 8.632 8.598 0.034 RESID 83 (L): N 131.572 131.572 129.471 2.101 RESID 83 (L): HA 4.621 4.621 4.770 -0.149 RESID 83 (L): C 172.484 172.484 174.443 -1.959 RESID 83 (L): CA 53.568 53.568 54.134 -0.566 RESID 83 (L): CB 44.551 44.551 45.501 -0.950 RESID 83 (L): H 9.160 9.160 9.028 0.132 RESID 84 (K): N 126.882 126.882 127.334 -0.452 RESID 84 (K): HA 5.431 5.431 5.437 -0.006 RESID 84 (K): C 175.609 175.609 175.659 -0.050 RESID 84 (K): CA 54.252 54.252 55.395 -1.143 RESID 84 (K): CB 34.035 34.035 33.676 0.359 RESID 84 (K): H 8.618 8.618 8.553 0.065 RESID 85 (S): N 116.290 116.290 119.598 -3.308 RESID 85 (S): HA 4.697 4.697 4.841 -0.144 RESID 85 (S): C 174.046 174.046 172.878 1.168 RESID 85 (S): CA 57.502 57.502 57.491 0.011 RESID 85 (S): CB 64.030 64.030 66.081 -2.051 RESID 85 (S): H 7.909 7.909 8.335 -0.426 RESID 86 (T): N 115.497 115.497 113.873 1.624 RESID 86 (T): HA 4.349 4.349 4.571 -0.222 RESID 86 (T): C 172.147 172.147 173.535 -1.388 RESID 86 (T): CA 61.225 61.225 61.274 -0.049 RESID 86 (T): CB 68.857 68.857 68.889 -0.032 RESID 86 (T): H 8.782 8.782 8.512 0.270 RESID 87 (D): N 124.446 124.446 125.413 -0.967 RESID 87 (D): HA 5.172 5.172 4.938 0.234 RESID 87 (D): CA 50.526 50.526 52.648 -2.122 RESID 87 (D): CB 42.355 42.355 44.039 -1.684 RESID 87 (D): H 8.731 8.731 8.183 0.548 RESID 88 (P): HA 4.082 4.082 4.377 -0.295 RESID 88 (P): C 178.759 178.759 177.490 1.269 RESID 88 (P): CA 64.996 64.996 64.921 0.075 RESID 88 (P): CB 32.253 32.253 32.691 -0.438 RESID 89 (E): N 119.745 119.745 117.393 2.352 RESID 89 (E): HA 4.168 4.168 4.192 -0.024 RESID 89 (E): C 178.446 178.446 178.443 0.003 RESID 89 (E): CA 58.996 58.996 58.525 0.471 RESID 89 (E): CB 28.433 28.433 29.030 -0.597 RESID 89 (E): H 8.098 8.098 7.924 0.174 RESID 90 (E): N 122.691 122.691 122.013 0.678 RESID 90 (E): HA 4.051 4.051 4.366 -0.315 RESID 90 (E): C 178.711 178.711 178.952 -0.241 RESID 90 (E): CA 59.006 59.006 58.707 0.299 RESID 90 (E): CB 29.674 29.674 29.937 -0.263 RESID 90 (E): H 7.385 7.385 8.167 -0.782 RESID 91 (L): N 116.573 116.573 118.907 -2.334 RESID 91 (L): HA 3.869 3.869 4.066 -0.197 RESID 91 (L): C 177.845 177.845 178.852 -1.007 RESID 91 (L): CA 58.367 58.367 58.079 0.288 RESID 91 (L): CB 43.623 43.623 41.955 1.668 RESID 91 (L): H 8.193 8.193 8.034 0.159 RESID 92 (T): N 114.081 114.081 114.828 -0.747 RESID 92 (T): HA 3.730 3.730 4.108 -0.378 RESID 92 (T): C 178.158 178.158 176.614 1.544 RESID 92 (T): CA 67.738 67.738 66.993 0.745 RESID 92 (T): CB 68.875 68.875 68.577 0.298 RESID 92 (T): H 8.049 8.049 7.727 0.322 RESID 93 (Q): N 120.734 120.734 120.507 0.227 RESID 93 (Q): HA 4.023 4.023 4.096 -0.073 RESID 93 (Q): C 178.374 178.374 178.390 -0.016 RESID 93 (Q): CA 59.177 59.177 59.016 0.161 RESID 93 (Q): CB 27.867 27.867 28.156 -0.289 RESID 93 (Q): H 8.193 8.193 8.035 0.158 RESID 94 (R): N 118.386 118.386 119.870 -1.484 RESID 94 (R): HA 4.143 4.143 4.380 -0.237 RESID 94 (R): C 179.985 179.985 179.078 0.907 RESID 94 (R): CA 57.787 57.787 57.763 0.024 RESID 94 (R): CB 29.483 29.483 29.784 -0.301 RESID 94 (R): H 8.438 8.438 7.867 0.571 RESID 95 (V): N 121.388 121.388 120.058 1.330 RESID 95 (V): HA 3.359 3.359 3.615 -0.256 RESID 95 (V): C 176.547 176.547 177.616 -1.069 RESID 95 (V): CA 67.427 67.427 66.969 0.459 RESID 95 (V): CB 31.740 31.740 31.626 0.114 RESID 95 (V): H 8.262 8.262 8.171 0.091 RESID 96 (R): N 118.714 118.714 118.454 0.260 RESID 96 (R): HA 4.012 4.012 4.196 -0.184 RESID 96 (R): C 179.144 179.144 178.928 0.216 RESID 96 (R): CA 59.666 59.666 59.441 0.224 RESID 96 (R): CB 30.177 30.177 29.838 0.339 RESID 96 (R): H 7.930 7.930 8.199 -0.269 RESID 97 (E): N 118.159 118.159 119.772 -1.613 RESID 97 (E): HA 3.998 3.998 4.127 -0.129 RESID 97 (E): C 178.519 178.519 178.057 0.462 RESID 97 (E): CA 59.064 59.064 58.791 0.273 RESID 97 (E): CB 29.591 29.591 29.176 0.415 RESID 97 (E): H 8.258 8.258 8.330 -0.072 RESID 98 (F): N 121.048 121.048 121.897 -0.849 RESID 98 (F): HA 4.153 4.153 4.192 -0.039 RESID 98 (F): C 177.148 177.148 176.877 0.271 RESID 98 (F): CA 61.212 61.212 61.382 -0.170 RESID 98 (F): CB 39.860 39.860 39.421 0.439 RESID 98 (F): H 8.152 8.152 7.894 0.258 RESID 99 (L): N 117.083 117.083 117.504 -0.421 RESID 99 (L): HA 3.754 3.754 3.666 0.088 RESID 99 (L): C 178.470 178.470 178.320 0.150 RESID 99 (L): CA 56.290 56.290 56.834 -0.544 RESID 99 (L): CB 41.003 41.003 40.934 0.069 RESID 99 (L): H 7.980 7.980 7.988 -0.008 RESID 100 (K): N 120.538 120.538 116.877 3.661 RESID 100 (K): HA 4.127 4.127 4.122 0.005 RESID 100 (K): C 178.519 178.519 178.360 0.159 RESID 100 (K): CA 59.128 59.128 58.807 0.321 RESID 100 (K): CB 32.034 32.034 32.359 -0.326 RESID 100 (K): H 7.884 7.884 7.277 0.607 RESID 101 (T): N 111.476 111.476 113.454 -1.978 RESID 101 (T): HA 4.186 4.186 4.270 -0.084 RESID 101 (T): C 175.297 175.297 175.283 0.014 RESID 101 (T): CA 63.285 63.285 64.123 -0.838 RESID 101 (T): CB 69.257 69.257 69.767 -0.510 RESID 101 (T): H 7.854 7.854 7.545 0.309 RESID 102 (A): N 124.390 124.390 123.779 0.611 RESID 102 (A): HA 4.045 4.045 4.359 -0.314 RESID 102 (A): C 178.014 178.014 176.813 1.201 RESID 102 (A): CA 53.472 53.472 51.140 2.332 RESID 102 (A): CB 18.606 18.606 18.753 -0.147 RESID 102 (A): H 7.873 7.873 7.590 0.283 RESID 103 (G): N 105.868 105.868 105.638 0.230 RESID 103 (G): C 174.143 174.143 175.554 -1.411 RESID 103 (G): CA 45.564 45.564 44.255 1.309 RESID 103 (G): H 7.980 7.980 7.316 0.664 RESID 104 (S): N 115.271 115.271 113.231 2.040 RESID 104 (S): HA 4.430 4.430 3.909 0.521 RESID 104 (S): C 174.575 174.575 175.243 -0.668 RESID 104 (S): CA 58.755 58.755 60.073 -1.318 RESID 104 (S): CB 63.523 63.523 62.455 1.068 RESID 104 (S): H 7.941 7.941 8.597 -0.656 RESID 105 (L): N 123.200 123.200 117.019 6.181 RESID 105 (L): HA 4.340 4.340 4.333 0.007 RESID 105 (L): C 177.172 177.172 177.172 0.000 RESID 105 (L): CA 54.975 54.975 56.821 -1.846 RESID 105 (L): CB 42.065 42.065 41.743 0.322 RESID 105 (L): H 8.194 8.194 7.401 0.793 RESID 106 (E): N 120.595 120.595 117.455 3.140 RESID 106 (E): HA 4.187 4.187 4.336 -0.149 RESID 106 (E): C 173.974 173.974 176.467 -2.493 RESID 106 (E): CA 56.702 56.702 54.969 1.733 RESID 106 (E): CB 30.185 30.185 28.681 1.504 RESID 106 (E): H 8.248 8.248 8.236 0.012 RESID 107 (H): N 125.693 125.693 119.289 6.404 RESID 107 (H): HA 4.396 4.396 4.469 -0.073 RESID 107 (H): CA 57.441 57.441 56.914 0.527 RESID 107 (H): CB 30.442 30.442 29.761 0.681 RESID 107 (H): H 7.963 7.963 7.854 0.109 N HA C CA CB H RESID 3 (K): 0.794 -0.839 -0.750 0.574 -2.071 0.427 RESID 4 (V): -4.475 0.465 -0.098 -0.333 1.017 -0.639 RESID 5 (L): 2.248 -0.080 -1.701 -0.094 -0.663 0.019 RESID 6 (L): -1.266 -0.060 -1.034 0.095 1.115 0.036 RESID 7 (V): -2.544 0.319 -0.985 -0.919 1.279 0.472 RESID 8 (I): -2.269 0.162 -0.278 -0.821 1.134 0.225 RESID 9 (S): -0.845 0.100 0.814 -0.159 -0.124 0.172 RESID 10 (T): -1.261 0.117 -0.933 -0.959 -0.208 -0.623 RESID 11 (D): -2.752 0.025 ----- -0.847 0.793 0.200 RESID 12 (T): ----- -0.018 0.733 -1.109 -0.349 ----- RESID 13 (N): 1.292 0.027 0.253 0.088 0.391 0.093 RESID 14 (I): -0.098 0.068 -0.291 0.174 0.164 0.115 RESID 15 (I): -1.445 -0.018 -1.015 -2.354 -0.532 -0.037 RESID 16 (S): -1.208 -0.007 -0.502 -0.517 0.277 -0.116 RESID 17 (S): -2.058 -0.151 0.055 -0.305 0.076 0.191 RESID 18 (V): -1.009 -0.067 0.039 -0.096 0.131 0.225 RESID 19 (Q): 0.994 0.001 -0.553 0.209 0.120 0.428 RESID 20 (E): -0.111 -0.053 -0.681 -0.335 -0.279 0.215 RESID 21 (R): -0.466 0.038 -0.174 -0.737 -0.426 -0.205 RESID 22 (A): 0.260 0.070 -0.309 0.275 -0.903 -0.061 RESID 23 (K): -1.156 -0.231 -0.475 0.172 -0.158 0.132 RESID 24 (H): -2.226 0.023 ----- -1.022 0.689 -0.387 RESID 25 (N): ----- 0.070 -0.614 -0.256 1.624 ----- RESID 26 (Y): 0.371 0.064 ----- 0.551 -0.878 0.083 RESID 27 (P): ----- -0.061 -0.282 -0.117 -0.312 ----- RESID 28 (G): 0.821 ----- ----- 1.982 ----- -0.167 RESID 29 (R): ----- -0.230 ----- 0.145 -2.794 ----- RESID 30 (Y): ----- 0.327 -2.519 2.346 0.667 ----- RESID 31 (I): 1.234 0.471 -0.221 -1.260 2.007 -0.063 RESID 32 (R): -2.626 0.095 -0.088 -0.317 -0.028 0.193 RESID 33 (T): 1.744 -0.203 -0.307 0.977 -1.117 0.312 RESID 34 (A): 0.046 0.107 -0.212 -0.385 -0.785 0.311 RESID 35 (T): -1.406 0.052 -1.270 -1.065 1.357 1.335 RESID 36 (S): -0.382 -0.105 -0.132 0.890 2.128 -0.042 RESID 37 (S): -2.643 -0.221 0.001 0.749 -0.499 0.087 RESID 38 (Q): -0.843 -0.254 -0.295 0.321 -0.136 0.586 RESID 39 (D): -1.860 -0.008 -0.535 -0.009 0.815 -0.611 RESID 40 (I): -2.553 -0.135 -1.105 -1.062 -1.386 -0.358 RESID 41 (R): 0.982 -0.061 0.318 1.081 0.027 0.044 RESID 42 (D): 1.562 -0.131 0.572 0.493 0.053 0.644 RESID 43 (I): 2.101 -0.187 -1.919 0.017 -0.243 0.673 RESID 44 (I): 1.424 0.005 0.074 -0.283 -0.933 0.151 RESID 45 (K): -1.117 -0.018 0.418 -0.239 -0.341 -0.119 RESID 46 (S): 0.490 -0.016 -0.751 0.216 0.047 0.144 RESID 47 (M): -1.639 0.263 -0.933 -0.962 0.861 -0.004 RESID 48 (K): 1.682 -0.087 -0.663 -0.686 0.191 0.000 RESID 49 (D): 1.915 -0.153 0.127 0.442 -0.755 0.546 RESID 50 (N): -4.006 -0.174 ----- 0.574 0.833 0.307 RESID 51 (G): ----- ----- 1.143 1.060 ----- ----- RESID 52 (K): 2.939 -0.297 ----- 1.476 -2.578 0.451 RESID 53 (P): ----- -0.374 -0.468 0.020 0.700 ----- RESID 54 (L): -4.882 -0.029 -0.915 0.466 0.827 -0.467 RESID 55 (V): 3.660 -0.080 -0.298 -0.053 -1.185 0.461 RESID 56 (V): -1.136 -0.150 -1.206 -1.109 1.523 0.625 RESID 57 (F): -2.486 0.110 -0.654 -0.093 0.041 -0.187 RESID 58 (V): -0.767 0.193 -1.251 -0.391 2.177 0.526 RESID 59 (N): -0.106 0.209 -0.617 -0.320 -0.798 0.587 RESID 60 (G): -1.864 ----- 0.978 0.068 ----- 0.270 RESID 61 (A): -0.460 -0.824 0.170 1.438 -2.874 -0.246 RESID 62 (S): 2.119 0.030 ----- -0.166 0.690 0.323 RESID 63 (Q): ----- -0.168 ----- 0.087 -0.395 ----- RESID 64 (N): ----- 0.045 -0.040 -0.507 -0.039 ----- RESID 65 (D): 0.650 -0.116 -0.499 0.504 -0.547 0.140 RESID 66 (V): -0.679 -0.168 -0.303 0.227 -0.246 -0.095 RESID 67 (N): 1.821 -0.011 -0.525 0.020 -0.074 0.016 RESID 68 (E): 1.373 0.025 -0.071 1.167 0.025 0.786 RESID 69 (F): -2.961 -0.230 -0.980 -0.417 -0.769 -0.134 RESID 70 (Q): -0.892 0.709 -0.354 0.550 0.845 0.122 RESID 71 (N): 0.612 0.048 0.516 -0.445 -0.199 0.139 RESID 72 (E): 1.744 0.071 -0.619 -0.198 -0.022 0.474 RESID 73 (A): 0.116 -0.238 0.093 0.510 -0.966 0.670 RESID 74 (K): -0.451 0.048 1.273 0.484 -0.044 -0.159 RESID 75 (K): 2.555 -0.310 0.199 0.919 -0.128 -0.043 RESID 76 (E): -3.024 0.089 -0.857 -0.932 -0.394 0.109 RESID 77 (G): 1.902 ----- 0.448 1.232 ----- 0.175 RESID 78 (V): 0.742 -0.132 -0.662 -0.546 1.506 0.621 RESID 79 (S): -0.611 -0.099 -1.026 0.856 0.991 0.289 RESID 80 (Y): -5.214 0.793 -2.545 -0.097 2.170 -0.236 RESID 81 (D): -3.903 -0.008 -1.218 -0.449 1.625 -0.210 RESID 82 (V): -4.333 0.420 -0.643 -0.807 1.431 0.034 RESID 83 (L): 2.101 -0.149 -1.959 -0.566 -0.950 0.132 RESID 84 (K): -0.452 -0.006 -0.050 -1.143 0.359 0.065 RESID 85 (S): -3.308 -0.144 1.168 0.011 -2.051 -0.426 RESID 86 (T): 1.624 -0.222 -1.388 -0.049 -0.032 0.270 RESID 87 (D): -0.967 0.234 ----- -2.122 -1.684 0.548 RESID 88 (P): ----- -0.295 1.269 0.075 -0.438 ----- RESID 89 (E): 2.352 -0.024 0.003 0.471 -0.597 0.174 RESID 90 (E): 0.678 -0.315 -0.241 0.299 -0.263 -0.782 RESID 91 (L): -2.334 -0.197 -1.007 0.288 1.668 0.159 RESID 92 (T): -0.747 -0.378 1.544 0.745 0.298 0.322 RESID 93 (Q): 0.227 -0.073 -0.016 0.161 -0.289 0.158 RESID 94 (R): -1.484 -0.237 0.907 0.024 -0.301 0.571 RESID 95 (V): 1.330 -0.256 -1.069 0.459 0.114 0.091 RESID 96 (R): 0.260 -0.184 0.216 0.224 0.339 -0.269 RESID 97 (E): -1.613 -0.129 0.462 0.273 0.415 -0.072 RESID 98 (F): -0.849 -0.039 0.271 -0.170 0.439 0.258 RESID 99 (L): -0.421 0.088 0.150 -0.544 0.069 -0.008 RESID 100 (K): 3.661 0.005 0.159 0.321 -0.326 0.607 RESID 101 (T): -1.978 -0.084 0.014 -0.838 -0.510 0.309 RESID 102 (A): 0.611 -0.314 1.201 2.332 -0.147 0.283 RESID 103 (G): 0.230 ----- -1.411 1.309 ----- 0.664 RESID 104 (S): 2.040 0.521 -0.668 -1.318 1.068 -0.656 RESID 105 (L): 6.181 0.007 0.000 -1.846 0.322 0.793 RESID 106 (E): 3.140 -0.149 -2.493 1.733 1.504 0.012 RESID 107 (H): 6.404 -0.073 ----- 0.527 0.681 0.109 DATA CS_STAT_INFO N RMS: 2.172 ppm Count: 95 Average Difference: 0.223 +/- 2.172 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 100 Average Difference: 0.036 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.903 ppm Count: 95 Average Difference: 0.359 +/- 0.833 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 106 Average Difference: 0.009 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 100 Average Difference: -0.049 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 95 Average Difference: -0.140 +/- 0.359 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.091 -2.084 RESID 2 (G): CA 43.762 43.762 45.282 -1.520 RESID 3 (K): N 121.714 121.714 125.793 -4.079 RESID 3 (K): HA 4.759 4.759 5.201 -0.442 RESID 3 (K): C 174.575 174.575 175.300 -0.725 RESID 3 (K): CA 55.894 55.894 55.093 0.801 RESID 3 (K): CB 34.690 34.690 35.885 -1.195 RESID 3 (K): H 8.349 8.349 8.363 -0.014 RESID 4 (V): N 120.652 120.652 126.803 -6.151 RESID 4 (V): HA 5.313 5.313 4.480 0.833 RESID 4 (V): C 174.119 174.119 174.179 -0.060 RESID 4 (V): CA 60.007 60.007 61.632 -1.625 RESID 4 (V): CB 35.415 35.415 33.879 1.536 RESID 4 (V): H 8.213 8.213 8.986 -0.773 RESID 5 (L): N 129.714 129.714 127.795 1.919 RESID 5 (L): HA 4.475 4.475 4.477 -0.002 RESID 5 (L): C 173.133 173.133 174.752 -1.619 RESID 5 (L): CA 52.661 52.661 53.060 -0.399 RESID 5 (L): CB 41.799 41.799 42.546 -0.747 RESID 5 (L): H 8.400 8.400 8.344 0.056 RESID 6 (L): N 129.544 129.544 130.446 -0.902 RESID 6 (L): HA 4.557 4.557 4.610 -0.053 RESID 6 (L): C 173.758 173.758 174.827 -1.069 RESID 6 (L): CA 53.528 53.528 53.532 -0.004 RESID 6 (L): CB 43.517 43.517 42.370 1.147 RESID 6 (L): H 8.854 8.854 8.808 0.046 RESID 7 (V): N 126.599 126.599 128.535 -1.936 RESID 7 (V): HA 4.495 4.495 3.989 0.506 RESID 7 (V): C 174.022 174.022 174.842 -0.820 RESID 7 (V): CA 61.676 61.676 62.150 -0.474 RESID 7 (V): CB 32.228 32.228 30.284 1.944 RESID 7 (V): H 8.931 8.931 8.501 0.430 RESID 8 (I): N 126.316 126.316 128.291 -1.975 RESID 8 (I): HA 4.558 4.558 4.430 0.128 RESID 8 (I): C 174.575 174.575 174.845 -0.270 RESID 8 (I): CA 59.755 59.755 60.398 -0.643 RESID 8 (I): CB 41.057 41.057 40.272 0.785 RESID 8 (I): H 8.846 8.846 8.677 0.169 RESID 9 (S): N 117.819 117.819 118.814 -0.995 RESID 9 (S): HA 4.823 4.823 4.733 0.090 RESID 9 (S): C 175.176 175.176 173.829 1.347 RESID 9 (S): CA 56.959 56.959 57.247 -0.288 RESID 9 (S): CB 65.618 65.618 65.530 0.088 RESID 9 (S): H 8.537 8.537 8.409 0.128 RESID 10 (T): N 114.455 114.455 113.535 0.920 RESID 10 (T): HA 4.326 4.326 4.250 0.076 RESID 10 (T): C 173.710 173.710 174.315 -0.605 RESID 10 (T): CA 62.303 62.303 62.637 -0.334 RESID 10 (T): CB 68.721 68.721 68.859 -0.138 RESID 10 (T): H 7.930 7.930 8.440 -0.510 RESID 11 (D): N 120.935 120.935 124.194 -3.259 RESID 11 (D): HA 4.965 4.965 4.977 -0.012 RESID 11 (D): CA 52.772 52.772 53.437 -0.665 RESID 11 (D): CB 42.329 42.329 41.755 0.573 RESID 11 (D): H 7.713 7.713 7.580 0.133 RESID 12 (T): HA 4.003 4.003 4.001 0.002 RESID 12 (T): C 176.141 176.141 175.548 0.593 RESID 12 (T): CA 64.742 64.742 66.487 -1.745 RESID 12 (T): CB 68.620 68.620 68.968 -0.348 RESID 13 (N): N 121.260 121.260 119.154 2.106 RESID 13 (N): HA 4.547 4.547 4.438 0.109 RESID 13 (N): C 177.821 177.821 176.851 0.970 RESID 13 (N): CA 56.017 56.017 56.345 -0.328 RESID 13 (N): CB 38.150 38.150 37.631 0.519 RESID 13 (N): H 8.618 8.618 8.547 0.071 RESID 14 (I): N 120.595 120.595 120.138 0.457 RESID 14 (I): HA 3.924 3.924 3.849 0.075 RESID 14 (I): C 177.533 177.533 177.716 -0.183 RESID 14 (I): CA 63.172 63.172 63.112 0.060 RESID 14 (I): CB 37.182 37.182 37.286 -0.104 RESID 14 (I): H 7.728 7.728 7.484 0.244 RESID 15 (I): N 118.896 118.896 120.372 -1.476 RESID 15 (I): HA 3.612 3.612 3.630 -0.018 RESID 15 (I): C 177.052 177.052 178.197 -1.145 RESID 15 (I): CA 63.429 63.429 66.263 -2.834 RESID 15 (I): CB 36.900 36.900 37.544 -0.644 RESID 15 (I): H 7.452 7.452 7.946 -0.494 RESID 16 (S): N 114.833 114.833 114.348 0.485 RESID 16 (S): HA 4.057 4.057 3.924 0.133 RESID 16 (S): C 176.427 176.427 176.663 -0.236 RESID 16 (S): CA 61.598 61.598 61.272 0.326 RESID 16 (S): CB 62.681 62.681 62.844 -0.163 RESID 16 (S): H 7.981 7.981 8.089 -0.108 RESID 17 (S): N 116.552 116.552 118.690 -2.138 RESID 17 (S): HA 4.250 4.250 4.206 0.044 RESID 17 (S): C 176.908 176.908 176.625 0.283 RESID 17 (S): CA 61.301 61.301 61.893 -0.592 RESID 17 (S): CB 62.948 62.948 63.126 -0.178 RESID 17 (S): H 7.732 7.732 7.641 0.091 RESID 18 (V): N 121.898 121.898 122.591 -0.693 RESID 18 (V): HA 3.671 3.671 3.786 -0.115 RESID 18 (V): C 178.014 178.014 177.825 0.189 RESID 18 (V): CA 66.150 66.150 66.527 -0.377 RESID 18 (V): CB 31.615 31.615 31.466 0.148 RESID 18 (V): H 8.115 8.115 8.344 -0.229 RESID 19 (Q): N 120.652 120.652 119.314 1.338 RESID 19 (Q): HA 3.250 3.250 3.014 0.236 RESID 19 (Q): C 177.581 177.581 178.012 -0.431 RESID 19 (Q): CA 59.410 59.410 58.921 0.489 RESID 19 (Q): CB 28.150 28.150 27.894 0.256 RESID 19 (Q): H 8.293 8.293 7.676 0.617 RESID 20 (E): N 118.756 118.756 118.217 0.539 RESID 20 (E): HA 3.927 3.927 4.050 -0.123 RESID 20 (E): C 178.783 178.783 179.502 -0.719 RESID 20 (E): CA 58.953 58.953 58.847 0.106 RESID 20 (E): CB 29.061 29.061 29.116 -0.054 RESID 20 (E): H 7.929 7.929 7.574 0.355 RESID 21 (R): N 118.499 118.499 119.539 -1.040 RESID 21 (R): HA 4.080 4.080 4.064 0.016 RESID 21 (R): C 178.615 178.615 178.788 -0.173 RESID 21 (R): CA 58.730 58.730 59.442 -0.712 RESID 21 (R): CB 29.846 29.846 30.254 -0.408 RESID 21 (R): H 7.664 7.664 7.941 -0.277 RESID 22 (A): N 122.068 122.068 121.578 0.490 RESID 22 (A): HA 4.389 4.389 4.308 0.081 RESID 22 (A): C 178.903 178.903 179.458 -0.555 RESID 22 (A): CA 55.271 55.271 55.160 0.111 RESID 22 (A): CB 17.817 17.817 18.692 -0.875 RESID 22 (A): H 8.276 8.276 8.159 0.117 RESID 23 (K): N 116.347 116.347 117.264 -0.917 RESID 23 (K): HA 4.172 4.172 4.343 -0.171 RESID 23 (K): C 177.773 177.773 177.757 0.016 RESID 23 (K): CA 58.686 58.686 58.866 -0.180 RESID 23 (K): CB 32.287 32.287 32.538 -0.251 RESID 23 (K): H 8.156 8.156 7.951 0.205 RESID 24 (H): N 116.403 116.403 117.380 -0.977 RESID 24 (H): HA 4.420 4.420 4.386 0.034 RESID 24 (H): CA 57.931 57.931 58.618 -0.688 RESID 24 (H): CB 30.724 30.724 30.193 0.531 RESID 24 (H): H 7.588 7.588 7.866 -0.278 RESID 25 (N): HA 4.568 4.568 4.468 0.100 RESID 25 (N): C 173.902 173.902 174.600 -0.698 RESID 25 (N): CA 54.153 54.153 54.086 0.067 RESID 25 (N): CB 41.028 41.028 39.764 1.264 RESID 26 (Y): N 118.565 118.565 119.539 -0.974 RESID 26 (Y): HA 4.996 4.996 4.960 0.036 RESID 26 (Y): CA 55.793 55.793 55.378 0.415 RESID 26 (Y): CB 39.387 39.387 39.521 -0.134 RESID 26 (Y): H 8.039 8.039 8.109 -0.070 RESID 27 (P): HA 4.442 4.442 4.515 -0.073 RESID 27 (P): C 177.193 177.193 177.647 -0.454 RESID 27 (P): CA 62.903 62.903 63.136 -0.233 RESID 27 (P): CB 32.278 32.278 32.801 -0.523 RESID 28 (G): N 110.089 110.089 108.125 1.964 RESID 28 (G): CA 46.992 46.992 45.052 1.940 RESID 28 (G): H 8.567 8.567 8.631 -0.064 RESID 29 (R): HA 4.227 4.227 4.200 0.027 RESID 29 (R): CA 56.887 56.887 57.570 -0.683 RESID 29 (R): CB 28.870 28.870 30.583 -1.713 RESID 30 (Y): HA 4.716 4.716 4.466 0.250 RESID 30 (Y): C 173.493 173.493 175.573 -2.080 RESID 30 (Y): CA 63.528 63.528 60.206 3.322 RESID 30 (Y): CB 39.452 39.452 38.915 0.537 RESID 31 (I): N 118.868 118.868 117.464 1.404 RESID 31 (I): HA 5.093 5.093 4.685 0.408 RESID 31 (I): C 175.128 175.128 175.293 -0.165 RESID 31 (I): CA 59.646 59.646 60.575 -0.929 RESID 31 (I): CB 40.302 40.302 38.629 1.673 RESID 31 (I): H 7.719 7.719 7.487 0.232 RESID 32 (R): N 125.353 125.353 127.638 -2.285 RESID 32 (R): HA 4.916 4.916 4.757 0.159 RESID 32 (R): C 174.431 174.431 174.429 0.002 RESID 32 (R): CA 53.599 53.599 54.151 -0.552 RESID 32 (R): CB 34.801 34.801 34.324 0.477 RESID 32 (R): H 9.246 9.246 8.961 0.285 RESID 33 (T): N 116.017 116.017 113.187 2.830 RESID 33 (T): HA 5.167 5.167 5.207 -0.040 RESID 33 (T): C 173.325 173.325 173.658 -0.333 RESID 33 (T): CA 61.031 61.031 60.017 1.014 RESID 33 (T): CB 70.351 70.351 71.174 -0.823 RESID 33 (T): H 8.568 8.568 8.294 0.274 RESID 34 (A): N 126.429 126.429 125.082 1.347 RESID 34 (A): HA 4.844 4.844 4.736 0.108 RESID 34 (A): C 175.898 175.898 176.032 -0.134 RESID 34 (A): CA 50.522 50.522 50.904 -0.382 RESID 34 (A): CB 19.981 19.981 20.120 -0.139 RESID 34 (A): H 8.729 8.729 8.612 0.117 RESID 35 (T): N 116.630 116.630 117.988 -1.358 RESID 35 (T): HA 4.578 4.578 4.578 0.000 RESID 35 (T): C 173.373 173.373 173.761 -0.388 RESID 35 (T): CA 61.683 61.683 62.006 -0.323 RESID 35 (T): CB 70.732 70.732 69.664 1.068 RESID 35 (T): H 10.129 10.129 8.327 1.802 RESID 36 (S): N 113.402 113.402 112.825 0.577 RESID 36 (S): HA 4.836 4.836 4.747 0.089 RESID 36 (S): C 174.458 174.458 174.390 0.068 RESID 36 (S): CA 56.524 56.524 57.290 -0.766 RESID 36 (S): CB 66.884 66.884 66.403 0.481 RESID 36 (S): H 7.632 7.632 7.608 0.024 RESID 37 (S): N 116.371 116.371 117.401 -1.030 RESID 37 (S): HA 4.069 4.069 4.108 -0.039 RESID 37 (S): C 176.403 176.403 176.323 0.080 RESID 37 (S): CA 61.535 61.535 61.340 0.195 RESID 37 (S): CB 62.527 62.527 62.485 0.042 RESID 37 (S): H 8.898 8.898 8.998 -0.100 RESID 38 (Q): N 121.235 121.235 121.256 -0.021 RESID 38 (Q): HA 3.878 3.878 4.108 -0.230 RESID 38 (Q): C 177.533 177.533 178.346 -0.813 RESID 38 (Q): CA 58.904 58.904 58.624 0.280 RESID 38 (Q): CB 27.762 27.762 27.824 -0.062 RESID 38 (Q): H 8.360 8.360 8.814 -0.454 RESID 39 (D): N 118.782 118.782 119.816 -1.034 RESID 39 (D): HA 4.388 4.388 4.458 -0.070 RESID 39 (D): C 178.158 178.158 178.658 -0.500 RESID 39 (D): CA 57.465 57.465 56.597 0.868 RESID 39 (D): CB 41.077 41.077 40.413 0.664 RESID 39 (D): H 7.819 7.819 8.224 -0.405 RESID 40 (I): N 117.989 117.989 120.321 -2.332 RESID 40 (I): HA 3.554 3.554 3.613 -0.059 RESID 40 (I): C 176.908 176.908 178.312 -1.404 RESID 40 (I): CA 64.315 64.315 65.334 -1.019 RESID 40 (I): CB 36.541 36.541 37.897 -1.356 RESID 40 (I): H 7.463 7.463 7.867 -0.404 RESID 41 (R): N 119.009 119.009 117.623 1.386 RESID 41 (R): HA 3.852 3.852 3.970 -0.118 RESID 41 (R): C 178.951 178.951 178.526 0.425 RESID 41 (R): CA 60.212 60.212 59.750 0.462 RESID 41 (R): CB 29.311 29.311 29.973 -0.662 RESID 41 (R): H 7.906 7.906 7.800 0.106 RESID 42 (D): N 120.482 120.482 120.001 0.481 RESID 42 (D): HA 4.394 4.394 4.502 -0.108 RESID 42 (D): C 179.216 179.216 178.393 0.823 RESID 42 (D): CA 57.542 57.542 57.061 0.481 RESID 42 (D): CB 40.597 40.597 40.712 -0.115 RESID 42 (D): H 8.344 8.344 7.585 0.759 RESID 43 (I): N 122.521 122.521 120.428 2.093 RESID 43 (I): HA 3.524 3.524 3.612 -0.088 RESID 43 (I): C 176.282 176.282 177.955 -1.673 RESID 43 (I): CA 65.488 65.488 65.644 -0.156 RESID 43 (I): CB 38.049 38.049 38.075 -0.026 RESID 43 (I): H 8.519 8.519 7.761 0.758 RESID 44 (I): N 120.597 120.597 119.288 1.309 RESID 44 (I): HA 3.554 3.554 3.657 -0.103 RESID 44 (I): C 177.941 177.941 177.931 0.010 RESID 44 (I): CA 64.518 64.518 65.031 -0.513 RESID 44 (I): CB 36.409 36.409 37.418 -1.009 RESID 44 (I): H 8.185 8.185 7.625 0.560 RESID 45 (K): N 118.708 118.708 119.386 -0.678 RESID 45 (K): HA 3.960 3.960 3.976 -0.016 RESID 45 (K): C 178.855 178.855 178.714 0.141 RESID 45 (K): CA 59.597 59.597 59.554 0.043 RESID 45 (K): CB 32.085 32.085 32.117 -0.032 RESID 45 (K): H 7.923 7.923 7.784 0.139 RESID 46 (S): N 113.741 113.741 113.897 -0.156 RESID 46 (S): HA 4.377 4.377 4.364 0.013 RESID 46 (S): C 175.729 175.729 176.339 -0.610 RESID 46 (S): CA 60.566 60.566 60.299 0.267 RESID 46 (S): CB 63.479 63.479 63.328 0.151 RESID 46 (S): H 7.921 7.921 7.721 0.200 RESID 47 (M): N 119.745 119.745 120.484 -0.739 RESID 47 (M): HA 4.607 4.607 4.231 0.376 RESID 47 (M): C 177.557 177.557 178.592 -1.035 RESID 47 (M): CA 55.646 55.646 56.855 -1.208 RESID 47 (M): CB 32.363 32.363 31.334 1.028 RESID 47 (M): H 7.855 7.855 8.142 -0.287 RESID 48 (K): N 120.595 120.595 118.756 1.839 RESID 48 (K): HA 4.077 4.077 4.053 0.024 RESID 48 (K): C 176.860 176.860 178.104 -1.244 RESID 48 (K): CA 58.000 58.000 58.987 -0.987 RESID 48 (K): CB 32.278 32.278 32.152 0.126 RESID 48 (K): H 7.682 7.682 7.704 -0.022 RESID 49 (D): N 118.386 118.386 116.724 1.662 RESID 49 (D): HA 4.593 4.593 4.676 -0.083 RESID 49 (D): C 175.417 175.417 177.448 -2.031 RESID 49 (D): CA 55.131 55.131 55.828 -0.697 RESID 49 (D): CB 40.784 40.784 41.213 -0.429 RESID 49 (D): H 8.314 8.314 7.898 0.416 RESID 50 (N): N 115.136 115.136 117.014 -1.878 RESID 50 (N): HA 4.724 4.724 4.488 0.236 RESID 50 (N): CA 53.047 53.047 54.668 -1.621 RESID 50 (N): CB 39.933 39.933 39.019 0.914 RESID 50 (N): H 7.794 7.794 8.049 -0.255 RESID 51 (G): C 174.359 174.359 173.916 0.443 RESID 51 (G): CA 45.950 45.950 45.260 0.690 RESID 52 (K): N 122.683 122.683 117.671 5.012 RESID 52 (K): HA 4.561 4.561 4.171 0.390 RESID 52 (K): CA 54.153 54.153 56.558 -2.405 RESID 52 (K): CB 32.278 32.278 30.806 1.472 RESID 52 (K): H 8.035 8.035 8.199 -0.164 RESID 53 (P): HA 5.083 5.083 5.224 -0.141 RESID 53 (P): C 175.345 175.345 175.874 -0.529 RESID 53 (P): CA 62.405 62.405 62.579 -0.174 RESID 53 (P): CB 33.069 33.069 32.133 0.936 RESID 54 (L): N 118.103 118.103 124.239 -6.136 RESID 54 (L): HA 4.970 4.970 5.117 -0.147 RESID 54 (L): C 174.383 174.383 175.640 -1.257 RESID 54 (L): CA 54.011 54.011 53.266 0.745 RESID 54 (L): CB 47.981 47.981 46.953 1.028 RESID 54 (L): H 8.138 8.138 8.835 -0.697 RESID 55 (V): N 124.786 124.786 121.061 3.725 RESID 55 (V): HA 4.407 4.407 4.389 0.018 RESID 55 (V): C 173.469 173.469 174.100 -0.631 RESID 55 (V): CA 61.163 61.163 61.656 -0.493 RESID 55 (V): CB 32.868 32.868 33.779 -0.910 RESID 55 (V): H 8.877 8.877 8.517 0.360 RESID 56 (V): N 126.202 126.202 127.061 -0.859 RESID 56 (V): HA 4.705 4.705 4.819 -0.114 RESID 56 (V): C 174.143 174.143 175.355 -1.212 RESID 56 (V): CA 59.298 59.298 60.638 -1.340 RESID 56 (V): CB 33.676 33.676 32.721 0.955 RESID 56 (V): H 8.912 8.912 8.271 0.641 RESID 57 (F): N 125.409 125.409 128.222 -2.813 RESID 57 (F): HA 4.838 4.838 4.639 0.199 RESID 57 (F): C 175.225 175.225 175.982 -0.757 RESID 57 (F): CA 57.230 57.230 57.641 -0.411 RESID 57 (F): CB 39.979 39.979 39.778 0.201 RESID 57 (F): H 8.909 8.909 8.939 -0.030 RESID 58 (V): N 124.333 124.333 125.559 -1.226 RESID 58 (V): HA 4.234 4.234 3.873 0.361 RESID 58 (V): C 174.046 174.046 175.095 -1.049 RESID 58 (V): CA 62.284 62.284 62.679 -0.395 RESID 58 (V): CB 32.350 32.350 29.477 2.873 RESID 58 (V): H 8.847 8.847 8.122 0.725 RESID 59 (N): N 125.862 125.862 125.068 0.794 RESID 59 (N): HA 4.916 4.916 4.786 0.130 RESID 59 (N): C 174.816 174.816 175.101 -0.285 RESID 59 (N): CA 52.167 52.167 52.282 -0.115 RESID 59 (N): CB 38.342 38.342 39.313 -0.972 RESID 59 (N): H 8.551 8.551 8.057 0.494 RESID 60 (G): N 111.646 111.646 114.094 -2.448 RESID 60 (G): C 174.070 174.070 173.879 0.191 RESID 60 (G): CA 45.539 45.539 44.836 0.703 RESID 60 (G): H 8.624 8.624 8.599 0.025 RESID 61 (A): N 121.558 121.558 123.770 -2.212 RESID 61 (A): HA 4.281 4.281 4.373 -0.092 RESID 61 (A): C 176.772 176.772 176.013 0.759 RESID 61 (A): CA 52.307 52.307 52.040 0.267 RESID 61 (A): CB 18.467 18.467 20.443 -1.976 RESID 61 (A): H 7.241 7.241 7.597 -0.356 RESID 62 (S): N 117.883 117.883 112.392 5.491 RESID 62 (S): HA 4.559 4.559 4.754 -0.195 RESID 62 (S): CA 56.879 56.879 57.389 -0.510 RESID 62 (S): CB 65.213 65.213 66.058 -0.845 RESID 62 (S): H 8.926 8.926 8.274 0.652 RESID 63 (Q): HA 3.939 3.939 4.067 -0.128 RESID 63 (Q): CA 58.673 58.673 59.246 -0.573 RESID 63 (Q): CB 28.029 28.029 28.278 -0.249 RESID 64 (N): HA 4.485 4.485 4.426 0.059 RESID 64 (N): C 177.028 177.028 177.691 -0.663 RESID 64 (N): CA 56.169 56.169 56.245 -0.076 RESID 64 (N): CB 38.226 38.226 37.474 0.752 RESID 65 (D): N 121.501 121.501 120.404 1.097 RESID 65 (D): HA 4.360 4.360 4.673 -0.313 RESID 65 (D): C 177.773 177.773 178.522 -0.749 RESID 65 (D): CA 57.536 57.536 56.622 0.914 RESID 65 (D): CB 40.276 40.276 40.581 -0.305 RESID 65 (D): H 7.817 7.817 7.720 0.097 RESID 66 (V): N 120.142 120.142 121.430 -1.288 RESID 66 (V): HA 3.356 3.356 3.604 -0.248 RESID 66 (V): C 177.749 177.749 177.685 0.064 RESID 66 (V): CA 66.871 66.871 66.827 0.044 RESID 66 (V): CB 31.330 31.330 31.646 -0.316 RESID 66 (V): H 7.815 7.815 8.063 -0.248 RESID 67 (N): N 119.575 119.575 118.154 1.421 RESID 67 (N): HA 4.419 4.419 4.413 0.006 RESID 67 (N): C 177.413 177.413 178.107 -0.694 RESID 67 (N): CA 56.299 56.299 56.269 0.030 RESID 67 (N): CB 37.746 37.746 38.030 -0.284 RESID 67 (N): H 8.359 8.359 8.103 0.256 RESID 68 (E): N 121.218 121.218 120.160 1.058 RESID 68 (E): HA 4.134 4.134 4.010 0.124 RESID 68 (E): C 178.519 178.519 178.544 -0.025 RESID 68 (E): CA 59.631 59.631 59.119 0.512 RESID 68 (E): CB 28.972 28.972 29.501 -0.529 RESID 68 (E): H 8.348 8.348 7.786 0.562 RESID 69 (F): N 119.235 119.235 122.032 -2.797 RESID 69 (F): HA 3.764 3.764 3.987 -0.223 RESID 69 (F): C 175.946 175.946 176.858 -0.912 RESID 69 (F): CA 61.755 61.755 61.795 -0.040 RESID 69 (F): CB 38.206 38.206 38.923 -0.717 RESID 69 (F): H 8.206 8.206 8.227 -0.021 RESID 70 (Q): N 116.573 116.573 117.123 -0.550 RESID 70 (Q): HA 3.292 3.292 2.812 0.480 RESID 70 (Q): C 177.941 177.941 178.368 -0.427 RESID 70 (Q): CA 59.438 59.438 58.739 0.699 RESID 70 (Q): CB 28.909 28.909 28.118 0.791 RESID 70 (Q): H 8.045 8.045 8.009 0.036 RESID 71 (N): N 118.046 118.046 118.474 -0.428 RESID 71 (N): HA 4.414 4.414 4.401 0.013 RESID 71 (N): C 178.206 178.206 177.511 0.695 RESID 71 (N): CA 55.980 55.980 56.146 -0.166 RESID 71 (N): CB 38.176 38.176 38.079 0.097 RESID 71 (N): H 8.305 8.305 7.921 0.384 RESID 72 (E): N 121.444 121.444 119.134 2.310 RESID 72 (E): HA 4.019 4.019 4.025 -0.006 RESID 72 (E): C 178.086 178.086 178.668 -0.582 RESID 72 (E): CA 58.742 58.742 58.324 0.418 RESID 72 (E): CB 28.947 28.947 28.903 0.044 RESID 72 (E): H 8.488 8.488 7.917 0.571 RESID 73 (A): N 121.841 121.841 122.939 -1.098 RESID 73 (A): HA 3.644 3.644 3.874 -0.230 RESID 73 (A): C 179.576 179.576 178.890 0.686 RESID 73 (A): CA 55.743 55.743 55.156 0.587 RESID 73 (A): CB 17.209 17.209 18.315 -1.106 RESID 73 (A): H 8.524 8.524 8.024 0.500 RESID 74 (K): N 116.743 116.743 118.164 -1.421 RESID 74 (K): HA 4.202 4.202 4.125 0.077 RESID 74 (K): C 180.000 180.000 178.909 1.091 RESID 74 (K): CA 59.147 59.147 58.714 0.433 RESID 74 (K): CB 32.437 32.437 32.320 0.117 RESID 74 (K): H 7.756 7.756 7.985 -0.229 RESID 75 (K): N 120.312 120.312 117.788 2.524 RESID 75 (K): HA 4.004 4.004 4.206 -0.202 RESID 75 (K): C 178.326 178.326 177.981 0.345 RESID 75 (K): CA 59.178 59.178 58.526 0.652 RESID 75 (K): CB 32.306 32.306 32.168 0.138 RESID 75 (K): H 7.697 7.697 7.780 -0.083 RESID 76 (E): N 114.648 114.648 117.450 -2.802 RESID 76 (E): HA 4.469 4.469 4.418 0.051 RESID 76 (E): C 176.331 176.331 176.616 -0.285 RESID 76 (E): CA 55.132 55.132 55.276 -0.145 RESID 76 (E): CB 29.889 29.889 29.609 0.280 RESID 76 (E): H 7.865 7.865 7.617 0.248 RESID 77 (G): N 108.984 108.984 107.046 1.938 RESID 77 (G): C 174.672 174.672 174.898 -0.226 RESID 77 (G): CA 46.469 46.469 45.152 1.317 RESID 77 (G): H 7.799 7.799 7.281 0.518 RESID 78 (V): N 122.181 122.181 121.889 0.292 RESID 78 (V): HA 4.100 4.100 3.847 0.253 RESID 78 (V): C 175.249 175.249 176.200 -0.951 RESID 78 (V): CA 61.784 61.784 62.936 -1.152 RESID 78 (V): CB 33.569 33.569 31.204 2.365 RESID 78 (V): H 8.365 8.365 7.726 0.639 RESID 79 (S): N 123.710 123.710 123.690 0.020 RESID 79 (S): HA 4.514 4.514 4.596 -0.082 RESID 79 (S): C 172.844 172.844 172.792 0.052 RESID 79 (S): CA 58.149 58.149 59.144 -0.995 RESID 79 (S): CB 63.880 63.880 64.303 -0.423 RESID 79 (S): H 8.648 8.648 8.399 0.249 RESID 80 (Y): N 119.009 119.009 118.441 0.568 RESID 80 (Y): HA 5.876 5.876 5.617 0.259 RESID 80 (Y): C 172.772 172.772 174.315 -1.543 RESID 80 (Y): CA 55.520 55.520 56.017 -0.496 RESID 80 (Y): CB 41.612 41.612 41.934 -0.321 RESID 80 (Y): H 7.969 7.969 7.790 0.179 RESID 81 (D): N 120.595 120.595 124.256 -3.661 RESID 81 (D): HA 4.916 4.916 4.969 -0.053 RESID 81 (D): C 173.998 173.998 175.342 -1.344 RESID 81 (D): CA 52.537 52.537 53.736 -1.199 RESID 81 (D): CB 44.729 44.729 43.463 1.266 RESID 81 (D): H 8.564 8.564 8.816 -0.252 RESID 82 (V): N 121.048 121.048 124.865 -3.817 RESID 82 (V): HA 4.815 4.815 4.077 0.738 RESID 82 (V): C 174.527 174.527 175.024 -0.497 RESID 82 (V): CA 61.454 61.454 62.411 -0.957 RESID 82 (V): CB 34.085 34.085 31.930 2.155 RESID 82 (V): H 8.632 8.632 8.680 -0.048 RESID 83 (L): N 131.572 131.572 131.719 -0.147 RESID 83 (L): HA 4.621 4.621 4.714 -0.093 RESID 83 (L): C 172.484 172.484 174.539 -2.055 RESID 83 (L): CA 53.568 53.568 53.783 -0.215 RESID 83 (L): CB 44.551 44.551 43.853 0.698 RESID 83 (L): H 9.160 9.160 8.639 0.521 RESID 84 (K): N 126.882 126.882 127.564 -0.682 RESID 84 (K): HA 5.431 5.431 5.222 0.209 RESID 84 (K): C 175.609 175.609 175.776 -0.167 RESID 84 (K): CA 54.252 54.252 55.419 -1.167 RESID 84 (K): CB 34.035 34.035 33.355 0.680 RESID 84 (K): H 8.618 8.618 8.726 -0.108 RESID 85 (S): N 116.290 116.290 120.040 -3.750 RESID 85 (S): HA 4.697 4.697 4.797 -0.100 RESID 85 (S): C 174.046 174.046 172.846 1.200 RESID 85 (S): CA 57.502 57.502 57.319 0.183 RESID 85 (S): CB 64.030 64.030 64.535 -0.505 RESID 85 (S): H 7.909 7.909 8.351 -0.443 RESID 86 (T): N 115.497 115.497 116.269 -0.772 RESID 86 (T): HA 4.349 4.349 4.693 -0.344 RESID 86 (T): C 172.147 172.147 173.415 -1.268 RESID 86 (T): CA 61.225 61.225 61.141 0.084 RESID 86 (T): CB 68.857 68.857 68.585 0.272 RESID 86 (T): H 8.782 8.782 8.523 0.259 RESID 87 (D): N 124.446 124.446 124.893 -0.447 RESID 87 (D): HA 5.172 5.172 4.819 0.353 RESID 87 (D): CA 50.526 50.526 52.172 -1.646 RESID 87 (D): CB 42.355 42.355 43.571 -1.216 RESID 87 (D): H 8.731 8.731 8.056 0.675 RESID 88 (P): HA 4.082 4.082 4.275 -0.193 RESID 88 (P): C 178.759 178.759 177.711 1.048 RESID 88 (P): CA 64.996 64.996 65.310 -0.314 RESID 88 (P): CB 32.253 32.253 32.589 -0.336 RESID 89 (E): N 119.745 119.745 117.101 2.644 RESID 89 (E): HA 4.168 4.168 4.165 0.003 RESID 89 (E): C 178.446 178.446 178.937 -0.491 RESID 89 (E): CA 58.996 58.996 58.591 0.405 RESID 89 (E): CB 28.433 28.433 29.066 -0.633 RESID 89 (E): H 8.098 8.098 8.088 0.010 RESID 90 (E): N 122.691 122.691 121.627 1.064 RESID 90 (E): HA 4.051 4.051 4.089 -0.038 RESID 90 (E): C 178.711 178.711 178.680 0.031 RESID 90 (E): CA 59.006 59.006 59.261 -0.255 RESID 90 (E): CB 29.674 29.674 29.878 -0.204 RESID 90 (E): H 7.385 7.385 8.255 -0.870 RESID 91 (L): N 116.573 116.573 119.128 -2.555 RESID 91 (L): HA 3.869 3.869 4.014 -0.145 RESID 91 (L): C 177.845 177.845 179.383 -1.538 RESID 91 (L): CA 58.367 58.367 57.947 0.420 RESID 91 (L): CB 43.623 43.623 41.831 1.792 RESID 91 (L): H 8.193 8.193 7.945 0.248 RESID 92 (T): N 114.081 114.081 114.787 -0.706 RESID 92 (T): HA 3.730 3.730 4.113 -0.383 RESID 92 (T): C 178.158 178.158 176.761 1.397 RESID 92 (T): CA 67.738 67.738 67.005 0.732 RESID 92 (T): CB 68.875 68.875 68.601 0.274 RESID 92 (T): H 8.049 8.049 7.716 0.333 RESID 93 (Q): N 120.734 120.734 120.309 0.425 RESID 93 (Q): HA 4.023 4.023 4.125 -0.102 RESID 93 (Q): C 178.374 178.374 178.451 -0.077 RESID 93 (Q): CA 59.177 59.177 58.876 0.301 RESID 93 (Q): CB 27.867 27.867 28.177 -0.310 RESID 93 (Q): H 8.193 8.193 7.971 0.222 RESID 94 (R): N 118.386 118.386 120.172 -1.786 RESID 94 (R): HA 4.143 4.143 4.381 -0.238 RESID 94 (R): C 179.985 179.985 179.003 0.982 RESID 94 (R): CA 57.787 57.787 57.888 -0.101 RESID 94 (R): CB 29.483 29.483 29.703 -0.220 RESID 94 (R): H 8.438 8.438 8.062 0.376 RESID 95 (V): N 121.388 121.388 119.606 1.782 RESID 95 (V): HA 3.359 3.359 3.592 -0.233 RESID 95 (V): C 176.547 176.547 177.688 -1.141 RESID 95 (V): CA 67.427 67.427 66.907 0.520 RESID 95 (V): CB 31.740 31.740 31.588 0.152 RESID 95 (V): H 8.262 8.262 7.861 0.401 RESID 96 (R): N 118.714 118.714 118.682 0.032 RESID 96 (R): HA 4.012 4.012 4.232 -0.220 RESID 96 (R): C 179.144 179.144 178.948 0.196 RESID 96 (R): CA 59.666 59.666 59.428 0.238 RESID 96 (R): CB 30.177 30.177 29.855 0.322 RESID 96 (R): H 7.930 7.930 7.950 -0.020 RESID 97 (E): N 118.159 118.159 120.051 -1.892 RESID 97 (E): HA 3.998 3.998 4.104 -0.106 RESID 97 (E): C 178.519 178.519 178.127 0.392 RESID 97 (E): CA 59.064 59.064 58.916 0.148 RESID 97 (E): CB 29.591 29.591 29.146 0.445 RESID 97 (E): H 8.258 8.258 8.360 -0.102 RESID 98 (F): N 121.048 121.048 121.697 -0.649 RESID 98 (F): HA 4.153 4.153 4.161 -0.008 RESID 98 (F): C 177.148 177.148 177.166 -0.018 RESID 98 (F): CA 61.212 61.212 61.539 -0.327 RESID 98 (F): CB 39.860 39.860 39.415 0.445 RESID 98 (F): H 8.152 8.152 7.913 0.239 RESID 99 (L): N 117.083 117.083 115.621 1.462 RESID 99 (L): HA 3.754 3.754 3.811 -0.057 RESID 99 (L): C 178.470 178.470 177.720 0.750 RESID 99 (L): CA 56.290 56.290 56.367 -0.077 RESID 99 (L): CB 41.003 41.003 41.191 -0.188 RESID 99 (L): H 7.980 7.980 7.720 0.260 RESID 100 (K): N 120.538 120.538 115.056 5.482 RESID 100 (K): HA 4.127 4.127 4.144 -0.017 RESID 100 (K): C 178.519 178.519 176.978 1.541 RESID 100 (K): CA 59.128 59.128 58.160 0.968 RESID 100 (K): CB 32.034 32.034 33.042 -1.008 RESID 100 (K): H 7.884 7.884 7.235 0.649 RESID 101 (T): N 111.476 111.476 111.429 0.047 RESID 101 (T): HA 4.186 4.186 4.393 -0.207 RESID 101 (T): C 175.297 175.297 176.065 -0.768 RESID 101 (T): CA 63.285 63.285 63.329 -0.044 RESID 101 (T): CB 69.257 69.257 69.956 -0.699 RESID 101 (T): H 7.854 7.854 7.465 0.389 RESID 102 (A): N 124.390 124.390 123.554 0.836 RESID 102 (A): HA 4.045 4.045 3.934 0.111 RESID 102 (A): C 178.014 178.014 178.910 -0.896 RESID 102 (A): CA 53.472 53.472 54.209 -0.737 RESID 102 (A): CB 18.606 18.606 17.679 0.927 RESID 102 (A): H 7.873 7.873 7.902 -0.029 RESID 103 (G): N 105.868 105.868 103.216 2.652 RESID 103 (G): C 174.143 174.143 174.343 -0.200 RESID 103 (G): CA 45.564 45.564 44.675 0.889 RESID 103 (G): H 7.980 7.980 8.327 -0.347 RESID 104 (S): N 115.271 115.271 114.762 0.509 RESID 104 (S): HA 4.430 4.430 4.604 -0.174 RESID 104 (S): C 174.575 174.575 173.858 0.717 RESID 104 (S): CA 58.755 58.755 57.461 1.294 RESID 104 (S): CB 63.523 63.523 64.366 -0.843 RESID 104 (S): H 7.941 7.941 7.753 0.188 RESID 105 (L): N 123.200 123.200 124.928 -1.728 RESID 105 (L): HA 4.340 4.340 4.113 0.227 RESID 105 (L): C 177.172 177.172 177.363 -0.191 RESID 105 (L): CA 54.975 54.975 55.395 -0.420 RESID 105 (L): CB 42.065 42.065 40.719 1.346 RESID 105 (L): H 8.194 8.194 7.734 0.460 RESID 106 (E): N 120.595 120.595 122.017 -1.422 RESID 106 (E): HA 4.187 4.187 4.174 0.013 RESID 106 (E): C 173.974 173.974 176.421 -2.447 RESID 106 (E): CA 56.702 56.702 57.604 -0.902 RESID 106 (E): CB 30.185 30.185 29.652 0.533 RESID 106 (E): H 8.248 8.248 8.207 0.041 RESID 107 (H): N 125.693 125.693 118.121 7.572 RESID 107 (H): HA 4.396 4.396 4.500 -0.104 RESID 107 (H): CA 57.441 57.441 54.430 3.011 RESID 107 (H): CB 30.442 30.442 28.704 1.738 RESID 107 (H): H 7.963 7.963 7.868 0.095 N HA C CA CB H RESID 3 (K): -4.079 -0.442 -0.725 0.801 -1.195 -0.014 RESID 4 (V): -6.151 0.833 -0.060 -1.625 1.536 -0.773 RESID 5 (L): 1.919 -0.002 -1.619 -0.399 -0.747 0.056 RESID 6 (L): -0.902 -0.053 -1.069 -0.004 1.147 0.046 RESID 7 (V): -1.936 0.506 -0.820 -0.474 1.944 0.430 RESID 8 (I): -1.975 0.128 -0.270 -0.643 0.785 0.169 RESID 9 (S): -0.995 0.090 1.347 -0.288 0.088 0.128 RESID 10 (T): 0.920 0.076 -0.605 -0.334 -0.138 -0.510 RESID 11 (D): -3.259 -0.012 ----- -0.665 0.573 0.133 RESID 12 (T): ----- 0.002 0.593 -1.745 -0.348 ----- RESID 13 (N): 2.106 0.109 0.970 -0.328 0.519 0.071 RESID 14 (I): 0.457 0.075 -0.183 0.060 -0.104 0.244 RESID 15 (I): -1.476 -0.018 -1.145 -2.834 -0.644 -0.494 RESID 16 (S): 0.485 0.133 -0.236 0.326 -0.163 -0.108 RESID 17 (S): -2.138 0.044 0.283 -0.592 -0.178 0.091 RESID 18 (V): -0.693 -0.115 0.189 -0.377 0.148 -0.229 RESID 19 (Q): 1.338 0.236 -0.431 0.489 0.256 0.617 RESID 20 (E): 0.539 -0.123 -0.719 0.106 -0.054 0.355 RESID 21 (R): -1.040 0.016 -0.173 -0.712 -0.408 -0.277 RESID 22 (A): 0.490 0.081 -0.555 0.111 -0.875 0.117 RESID 23 (K): -0.917 -0.171 0.016 -0.180 -0.251 0.205 RESID 24 (H): -0.977 0.034 ----- -0.688 0.531 -0.278 RESID 25 (N): ----- 0.100 -0.698 0.067 1.264 ----- RESID 26 (Y): -0.974 0.036 ----- 0.415 -0.134 -0.070 RESID 27 (P): ----- -0.073 -0.454 -0.233 -0.523 ----- RESID 28 (G): 1.964 ----- ----- 1.940 ----- -0.064 RESID 29 (R): ----- 0.027 ----- -0.683 -1.713 ----- RESID 30 (Y): ----- 0.250 -2.080 3.322 0.537 ----- RESID 31 (I): 1.404 0.408 -0.165 -0.929 1.673 0.232 RESID 32 (R): -2.285 0.159 0.002 -0.552 0.477 0.285 RESID 33 (T): 2.830 -0.040 -0.333 1.014 -0.823 0.274 RESID 34 (A): 1.347 0.108 -0.134 -0.382 -0.139 0.117 RESID 35 (T): -1.358 0.000 -0.388 -0.323 1.068 1.802 RESID 36 (S): 0.577 0.089 0.068 -0.766 0.481 0.024 RESID 37 (S): -1.030 -0.039 0.080 0.195 0.042 -0.100 RESID 38 (Q): -0.021 -0.230 -0.813 0.280 -0.062 -0.454 RESID 39 (D): -1.034 -0.070 -0.500 0.868 0.664 -0.405 RESID 40 (I): -2.332 -0.059 -1.404 -1.019 -1.356 -0.404 RESID 41 (R): 1.386 -0.118 0.425 0.462 -0.662 0.106 RESID 42 (D): 0.481 -0.108 0.823 0.481 -0.115 0.759 RESID 43 (I): 2.093 -0.088 -1.673 -0.156 -0.026 0.758 RESID 44 (I): 1.309 -0.103 0.010 -0.513 -1.009 0.560 RESID 45 (K): -0.678 -0.016 0.141 0.043 -0.032 0.139 RESID 46 (S): -0.156 0.013 -0.610 0.267 0.151 0.200 RESID 47 (M): -0.739 0.376 -1.035 -1.208 1.028 -0.287 RESID 48 (K): 1.839 0.024 -1.244 -0.987 0.126 -0.022 RESID 49 (D): 1.662 -0.083 -2.031 -0.697 -0.429 0.416 RESID 50 (N): -1.878 0.236 ----- -1.621 0.914 -0.255 RESID 51 (G): ----- ----- 0.443 0.690 ----- ----- RESID 52 (K): 5.012 0.390 ----- -2.405 1.472 -0.164 RESID 53 (P): ----- -0.141 -0.529 -0.174 0.936 ----- RESID 54 (L): -6.136 -0.147 -1.257 0.745 1.028 -0.697 RESID 55 (V): 3.725 0.018 -0.631 -0.493 -0.910 0.360 RESID 56 (V): -0.859 -0.114 -1.212 -1.340 0.955 0.641 RESID 57 (F): -2.813 0.199 -0.757 -0.411 0.201 -0.030 RESID 58 (V): -1.226 0.361 -1.049 -0.395 2.873 0.725 RESID 59 (N): 0.794 0.130 -0.285 -0.115 -0.972 0.494 RESID 60 (G): -2.448 ----- 0.191 0.703 ----- 0.025 RESID 61 (A): -2.212 -0.092 0.759 0.267 -1.976 -0.356 RESID 62 (S): 5.491 -0.195 ----- -0.510 -0.845 0.652 RESID 63 (Q): ----- -0.128 ----- -0.573 -0.249 ----- RESID 64 (N): ----- 0.059 -0.663 -0.076 0.752 ----- RESID 65 (D): 1.097 -0.313 -0.749 0.914 -0.305 0.097 RESID 66 (V): -1.288 -0.248 0.064 0.044 -0.316 -0.248 RESID 67 (N): 1.421 0.006 -0.694 0.030 -0.284 0.256 RESID 68 (E): 1.058 0.124 -0.025 0.512 -0.529 0.562 RESID 69 (F): -2.797 -0.223 -0.912 -0.040 -0.717 -0.021 RESID 70 (Q): -0.550 0.480 -0.427 0.699 0.791 0.036 RESID 71 (N): -0.428 0.013 0.695 -0.166 0.097 0.384 RESID 72 (E): 2.310 -0.006 -0.582 0.418 0.044 0.571 RESID 73 (A): -1.098 -0.230 0.686 0.587 -1.106 0.500 RESID 74 (K): -1.421 0.077 1.091 0.433 0.117 -0.229 RESID 75 (K): 2.524 -0.202 0.345 0.652 0.138 -0.083 RESID 76 (E): -2.802 0.051 -0.285 -0.145 0.280 0.248 RESID 77 (G): 1.938 ----- -0.226 1.317 ----- 0.518 RESID 78 (V): 0.292 0.253 -0.951 -1.152 2.365 0.639 RESID 79 (S): 0.020 -0.082 0.052 -0.995 -0.423 0.249 RESID 80 (Y): 0.568 0.259 -1.543 -0.496 -0.321 0.179 RESID 81 (D): -3.661 -0.053 -1.344 -1.199 1.266 -0.252 RESID 82 (V): -3.817 0.738 -0.497 -0.957 2.155 -0.048 RESID 83 (L): -0.147 -0.093 -2.055 -0.215 0.698 0.521 RESID 84 (K): -0.682 0.209 -0.167 -1.167 0.680 -0.108 RESID 85 (S): -3.750 -0.100 1.200 0.183 -0.505 -0.443 RESID 86 (T): -0.772 -0.344 -1.268 0.084 0.272 0.259 RESID 87 (D): -0.447 0.353 ----- -1.646 -1.216 0.675 RESID 88 (P): ----- -0.193 1.048 -0.314 -0.336 ----- RESID 89 (E): 2.644 0.003 -0.491 0.405 -0.633 0.010 RESID 90 (E): 1.064 -0.038 0.031 -0.255 -0.204 -0.870 RESID 91 (L): -2.555 -0.145 -1.538 0.420 1.792 0.248 RESID 92 (T): -0.706 -0.383 1.397 0.732 0.274 0.333 RESID 93 (Q): 0.425 -0.102 -0.077 0.301 -0.310 0.222 RESID 94 (R): -1.786 -0.238 0.982 -0.101 -0.220 0.376 RESID 95 (V): 1.782 -0.233 -1.141 0.520 0.152 0.401 RESID 96 (R): 0.032 -0.220 0.196 0.238 0.322 -0.020 RESID 97 (E): -1.892 -0.106 0.392 0.148 0.445 -0.102 RESID 98 (F): -0.649 -0.008 -0.018 -0.327 0.445 0.239 RESID 99 (L): 1.462 -0.057 0.750 -0.077 -0.188 0.260 RESID 100 (K): 5.482 -0.017 1.541 0.968 -1.008 0.649 RESID 101 (T): 0.047 -0.207 -0.768 -0.044 -0.699 0.389 RESID 102 (A): 0.836 0.111 -0.896 -0.737 0.927 -0.029 RESID 103 (G): 2.652 ----- -0.200 0.889 ----- -0.347 RESID 104 (S): 0.509 -0.174 0.717 1.294 -0.843 0.188 RESID 105 (L): -1.728 0.227 -0.191 -0.420 1.346 0.460 RESID 106 (E): -1.422 0.013 -2.447 -0.902 0.533 0.041 RESID 107 (H): 7.572 -0.104 ----- 3.011 1.738 0.095 DATA CS_STAT_INFO N RMS: 2.267 ppm Count: 95 Average Difference: 0.139 +/- 2.275 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 100 Average Difference: -0.014 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 95 Average Difference: 0.343 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 106 Average Difference: 0.121 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 100 Average Difference: -0.138 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 95 Average Difference: -0.127 +/- 0.392 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.567 -2.560 RESID 2 (G): CA 43.762 43.762 44.169 -0.407 RESID 3 (K): N 121.714 121.714 125.442 -3.728 RESID 3 (K): HA 4.759 4.759 5.484 -0.725 RESID 3 (K): C 174.575 174.575 174.864 -0.289 RESID 3 (K): CA 55.894 55.894 54.785 1.109 RESID 3 (K): CB 34.690 34.690 36.944 -2.254 RESID 3 (K): H 8.349 8.349 7.892 0.457 RESID 4 (V): N 120.652 120.652 123.998 -3.346 RESID 4 (V): HA 5.313 5.313 4.691 0.622 RESID 4 (V): C 174.119 174.119 174.186 -0.067 RESID 4 (V): CA 60.007 60.007 61.064 -1.057 RESID 4 (V): CB 35.415 35.415 34.462 0.953 RESID 4 (V): H 8.213 8.213 8.565 -0.352 RESID 5 (L): N 129.714 129.714 126.497 3.217 RESID 5 (L): HA 4.475 4.475 4.529 -0.054 RESID 5 (L): C 173.133 173.133 174.586 -1.453 RESID 5 (L): CA 52.661 52.661 52.999 -0.339 RESID 5 (L): CB 41.799 41.799 43.103 -1.304 RESID 5 (L): H 8.400 8.400 8.320 0.080 RESID 6 (L): N 129.544 129.544 130.261 -0.717 RESID 6 (L): HA 4.557 4.557 4.574 -0.017 RESID 6 (L): C 173.758 173.758 174.671 -0.913 RESID 6 (L): CA 53.528 53.528 53.441 0.087 RESID 6 (L): CB 43.517 43.517 42.343 1.174 RESID 6 (L): H 8.854 8.854 8.952 -0.098 RESID 7 (V): N 126.599 126.599 128.351 -1.752 RESID 7 (V): HA 4.495 4.495 3.978 0.517 RESID 7 (V): C 174.022 174.022 174.770 -0.748 RESID 7 (V): CA 61.676 61.676 62.129 -0.453 RESID 7 (V): CB 32.228 32.228 30.624 1.604 RESID 7 (V): H 8.931 8.931 8.363 0.568 RESID 8 (I): N 126.316 126.316 128.812 -2.496 RESID 8 (I): HA 4.558 4.558 4.352 0.206 RESID 8 (I): C 174.575 174.575 174.477 0.098 RESID 8 (I): CA 59.755 59.755 60.419 -0.664 RESID 8 (I): CB 41.057 41.057 39.972 1.085 RESID 8 (I): H 8.846 8.846 8.779 0.067 RESID 9 (S): N 117.819 117.819 120.605 -2.786 RESID 9 (S): HA 4.823 4.823 4.789 0.034 RESID 9 (S): C 175.176 175.176 173.834 1.342 RESID 9 (S): CA 56.959 56.959 57.317 -0.358 RESID 9 (S): CB 65.618 65.618 65.526 0.092 RESID 9 (S): H 8.537 8.537 8.597 -0.060 RESID 10 (T): N 114.455 114.455 118.006 -3.551 RESID 10 (T): HA 4.326 4.326 4.297 0.029 RESID 10 (T): C 173.710 173.710 174.049 -0.339 RESID 10 (T): CA 62.303 62.303 63.362 -1.059 RESID 10 (T): CB 68.721 68.721 68.858 -0.137 RESID 10 (T): H 7.930 7.930 8.591 -0.661 RESID 11 (D): N 120.935 120.935 123.640 -2.705 RESID 11 (D): HA 4.965 4.965 4.997 -0.032 RESID 11 (D): CA 52.772 52.772 53.679 -0.908 RESID 11 (D): CB 42.329 42.329 41.624 0.705 RESID 11 (D): H 7.713 7.713 7.506 0.207 RESID 12 (T): HA 4.003 4.003 4.129 -0.126 RESID 12 (T): C 176.141 176.141 175.546 0.595 RESID 12 (T): CA 64.742 64.742 66.478 -1.736 RESID 12 (T): CB 68.620 68.620 68.990 -0.370 RESID 13 (N): N 121.260 121.260 117.951 3.309 RESID 13 (N): HA 4.547 4.547 4.443 0.104 RESID 13 (N): C 177.821 177.821 176.170 1.651 RESID 13 (N): CA 56.017 56.017 56.227 -0.210 RESID 13 (N): CB 38.150 38.150 38.146 0.004 RESID 13 (N): H 8.618 8.618 8.486 0.132 RESID 14 (I): N 120.595 120.595 120.214 0.381 RESID 14 (I): HA 3.924 3.924 3.956 -0.032 RESID 14 (I): C 177.533 177.533 178.019 -0.486 RESID 14 (I): CA 63.172 63.172 62.172 1.000 RESID 14 (I): CB 37.182 37.182 37.191 -0.008 RESID 14 (I): H 7.728 7.728 7.485 0.243 RESID 15 (I): N 118.896 118.896 120.351 -1.455 RESID 15 (I): HA 3.612 3.612 3.571 0.041 RESID 15 (I): C 177.052 177.052 178.041 -0.989 RESID 15 (I): CA 63.429 63.429 65.947 -2.518 RESID 15 (I): CB 36.900 36.900 37.423 -0.523 RESID 15 (I): H 7.452 7.452 8.098 -0.646 RESID 16 (S): N 114.833 114.833 115.370 -0.537 RESID 16 (S): HA 4.057 4.057 4.059 -0.002 RESID 16 (S): C 176.427 176.427 176.850 -0.423 RESID 16 (S): CA 61.598 61.598 61.983 -0.386 RESID 16 (S): CB 62.681 62.681 62.634 0.047 RESID 16 (S): H 7.981 7.981 8.096 -0.115 RESID 17 (S): N 116.552 116.552 118.658 -2.106 RESID 17 (S): HA 4.250 4.250 4.171 0.079 RESID 17 (S): C 176.908 176.908 177.010 -0.102 RESID 17 (S): CA 61.301 61.301 62.070 -0.769 RESID 17 (S): CB 62.948 62.948 62.857 0.091 RESID 17 (S): H 7.732 7.732 7.730 0.002 RESID 18 (V): N 121.898 121.898 122.242 -0.344 RESID 18 (V): HA 3.671 3.671 3.754 -0.083 RESID 18 (V): C 178.014 178.014 178.009 0.005 RESID 18 (V): CA 66.150 66.150 66.305 -0.155 RESID 18 (V): CB 31.615 31.615 31.503 0.112 RESID 18 (V): H 8.115 8.115 8.104 0.011 RESID 19 (Q): N 120.652 120.652 119.981 0.671 RESID 19 (Q): HA 3.250 3.250 3.610 -0.360 RESID 19 (Q): C 177.581 177.581 178.151 -0.570 RESID 19 (Q): CA 59.410 59.410 59.296 0.114 RESID 19 (Q): CB 28.150 28.150 28.153 -0.003 RESID 19 (Q): H 8.293 8.293 7.825 0.468 RESID 20 (E): N 118.756 118.756 119.048 -0.292 RESID 20 (E): HA 3.927 3.927 3.985 -0.058 RESID 20 (E): C 178.783 178.783 179.500 -0.717 RESID 20 (E): CA 58.953 58.953 59.221 -0.268 RESID 20 (E): CB 29.061 29.061 29.399 -0.338 RESID 20 (E): H 7.929 7.929 7.998 -0.069 RESID 21 (R): N 118.499 118.499 119.619 -1.120 RESID 21 (R): HA 4.080 4.080 4.104 -0.024 RESID 21 (R): C 178.615 178.615 178.708 -0.093 RESID 21 (R): CA 58.730 58.730 59.260 -0.530 RESID 21 (R): CB 29.846 29.846 30.238 -0.392 RESID 21 (R): H 7.664 7.664 7.864 -0.200 RESID 22 (A): N 122.068 122.068 121.611 0.457 RESID 22 (A): HA 4.389 4.389 4.214 0.175 RESID 22 (A): C 178.903 178.903 179.604 -0.701 RESID 22 (A): CA 55.271 55.271 55.313 -0.042 RESID 22 (A): CB 17.817 17.817 18.630 -0.813 RESID 22 (A): H 8.276 8.276 8.296 -0.020 RESID 23 (K): N 116.347 116.347 115.415 0.932 RESID 23 (K): HA 4.172 4.172 4.230 -0.058 RESID 23 (K): C 177.773 177.773 177.777 -0.004 RESID 23 (K): CA 58.686 58.686 58.504 0.182 RESID 23 (K): CB 32.287 32.287 32.576 -0.289 RESID 23 (K): H 8.156 8.156 7.984 0.172 RESID 24 (H): N 116.403 116.403 117.771 -1.368 RESID 24 (H): HA 4.420 4.420 4.497 -0.077 RESID 24 (H): CA 57.931 57.931 58.387 -0.456 RESID 24 (H): CB 30.724 30.724 30.234 0.490 RESID 24 (H): H 7.588 7.588 7.726 -0.138 RESID 25 (N): HA 4.568 4.568 4.406 0.162 RESID 25 (N): C 173.902 173.902 175.516 -1.614 RESID 25 (N): CA 54.153 54.153 55.482 -1.329 RESID 25 (N): CB 41.028 41.028 39.173 1.855 RESID 26 (Y): N 118.565 118.565 119.199 -0.634 RESID 26 (Y): HA 4.996 4.996 4.877 0.119 RESID 26 (Y): CA 55.793 55.793 55.499 0.294 RESID 26 (Y): CB 39.387 39.387 37.958 1.429 RESID 26 (Y): H 8.039 8.039 7.909 0.130 RESID 27 (P): HA 4.442 4.442 4.364 0.078 RESID 27 (P): C 177.193 177.193 177.005 0.188 RESID 27 (P): CA 62.903 62.903 63.910 -1.007 RESID 27 (P): CB 32.278 32.278 32.174 0.104 RESID 28 (G): N 110.089 110.089 106.792 3.297 RESID 28 (G): CA 46.992 46.992 45.143 1.849 RESID 28 (G): H 8.567 8.567 8.531 0.036 RESID 29 (R): HA 4.227 4.227 4.034 0.193 RESID 29 (R): CA 56.887 56.887 58.069 -1.182 RESID 29 (R): CB 28.870 28.870 29.915 -1.045 RESID 30 (Y): HA 4.716 4.716 4.517 0.199 RESID 30 (Y): C 173.493 173.493 175.279 -1.786 RESID 30 (Y): CA 63.528 63.528 58.361 5.167 RESID 30 (Y): CB 39.452 39.452 38.110 1.342 RESID 31 (I): N 118.868 118.868 118.613 0.255 RESID 31 (I): HA 5.093 5.093 4.675 0.418 RESID 31 (I): C 175.128 175.128 175.311 -0.183 RESID 31 (I): CA 59.646 59.646 60.461 -0.815 RESID 31 (I): CB 40.302 40.302 38.614 1.688 RESID 31 (I): H 7.719 7.719 7.329 0.390 RESID 32 (R): N 125.353 125.353 127.968 -2.615 RESID 32 (R): HA 4.916 4.916 4.771 0.145 RESID 32 (R): C 174.431 174.431 174.705 -0.274 RESID 32 (R): CA 53.599 53.599 53.127 0.472 RESID 32 (R): CB 34.801 34.801 34.442 0.359 RESID 32 (R): H 9.246 9.246 9.074 0.172 RESID 33 (T): N 116.017 116.017 114.137 1.880 RESID 33 (T): HA 5.167 5.167 5.091 0.076 RESID 33 (T): C 173.325 173.325 173.516 -0.191 RESID 33 (T): CA 61.031 61.031 59.982 1.049 RESID 33 (T): CB 70.351 70.351 71.070 -0.719 RESID 33 (T): H 8.568 8.568 8.293 0.275 RESID 34 (A): N 126.429 126.429 127.434 -1.005 RESID 34 (A): HA 4.844 4.844 4.625 0.219 RESID 34 (A): C 175.898 175.898 176.111 -0.213 RESID 34 (A): CA 50.522 50.522 50.929 -0.408 RESID 34 (A): CB 19.981 19.981 20.382 -0.401 RESID 34 (A): H 8.729 8.729 8.616 0.113 RESID 35 (T): N 116.630 116.630 118.499 -1.869 RESID 35 (T): HA 4.578 4.578 4.825 -0.247 RESID 35 (T): C 173.373 173.373 174.718 -1.345 RESID 35 (T): CA 61.683 61.683 61.874 -0.191 RESID 35 (T): CB 70.732 70.732 69.675 1.057 RESID 35 (T): H 10.129 10.129 8.438 1.691 RESID 36 (S): N 113.402 113.402 113.745 -0.343 RESID 36 (S): HA 4.836 4.836 4.809 0.027 RESID 36 (S): C 174.458 174.458 174.581 -0.123 RESID 36 (S): CA 56.524 56.524 56.823 -0.299 RESID 36 (S): CB 66.884 66.884 64.623 2.261 RESID 36 (S): H 7.632 7.632 7.761 -0.129 RESID 37 (S): N 116.371 116.371 119.436 -3.065 RESID 37 (S): HA 4.069 4.069 4.159 -0.090 RESID 37 (S): C 176.403 176.403 176.183 0.220 RESID 37 (S): CA 61.535 61.535 62.138 -0.603 RESID 37 (S): CB 62.527 62.527 62.948 -0.421 RESID 37 (S): H 8.898 8.898 8.700 0.198 RESID 38 (Q): N 121.235 121.235 119.131 2.104 RESID 38 (Q): HA 3.878 3.878 4.119 -0.241 RESID 38 (Q): C 177.533 177.533 178.270 -0.737 RESID 38 (Q): CA 58.904 58.904 58.551 0.353 RESID 38 (Q): CB 27.762 27.762 28.018 -0.256 RESID 38 (Q): H 8.360 8.360 7.662 0.698 RESID 39 (D): N 118.782 118.782 120.726 -1.944 RESID 39 (D): HA 4.388 4.388 4.418 -0.030 RESID 39 (D): C 178.158 178.158 178.670 -0.512 RESID 39 (D): CA 57.465 57.465 57.151 0.314 RESID 39 (D): CB 41.077 41.077 40.395 0.682 RESID 39 (D): H 7.819 7.819 7.649 0.170 RESID 40 (I): N 117.989 117.989 121.050 -3.061 RESID 40 (I): HA 3.554 3.554 3.695 -0.141 RESID 40 (I): C 176.908 176.908 177.975 -1.067 RESID 40 (I): CA 64.315 64.315 65.160 -0.845 RESID 40 (I): CB 36.541 36.541 37.717 -1.176 RESID 40 (I): H 7.463 7.463 7.682 -0.219 RESID 41 (R): N 119.009 119.009 118.520 0.489 RESID 41 (R): HA 3.852 3.852 3.968 -0.116 RESID 41 (R): C 178.951 178.951 178.895 0.056 RESID 41 (R): CA 60.212 60.212 58.618 1.594 RESID 41 (R): CB 29.311 29.311 28.915 0.396 RESID 41 (R): H 7.906 7.906 8.138 -0.232 RESID 42 (D): N 120.482 120.482 118.749 1.733 RESID 42 (D): HA 4.394 4.394 4.519 -0.125 RESID 42 (D): C 179.216 179.216 178.775 0.441 RESID 42 (D): CA 57.542 57.542 56.983 0.559 RESID 42 (D): CB 40.597 40.597 40.634 -0.037 RESID 42 (D): H 8.344 8.344 7.731 0.613 RESID 43 (I): N 122.521 122.521 120.643 1.878 RESID 43 (I): HA 3.524 3.524 3.685 -0.161 RESID 43 (I): C 176.282 176.282 178.070 -1.788 RESID 43 (I): CA 65.488 65.488 65.600 -0.112 RESID 43 (I): CB 38.049 38.049 38.237 -0.188 RESID 43 (I): H 8.519 8.519 7.747 0.772 RESID 44 (I): N 120.597 120.597 118.893 1.704 RESID 44 (I): HA 3.554 3.554 3.531 0.023 RESID 44 (I): C 177.941 177.941 177.838 0.103 RESID 44 (I): CA 64.518 64.518 64.606 -0.088 RESID 44 (I): CB 36.409 36.409 37.327 -0.918 RESID 44 (I): H 8.185 8.185 7.854 0.332 RESID 45 (K): N 118.708 118.708 119.263 -0.555 RESID 45 (K): HA 3.960 3.960 3.878 0.082 RESID 45 (K): C 178.855 178.855 178.660 0.195 RESID 45 (K): CA 59.597 59.597 60.019 -0.422 RESID 45 (K): CB 32.085 32.085 32.270 -0.185 RESID 45 (K): H 7.923 7.923 7.794 0.129 RESID 46 (S): N 113.741 113.741 114.943 -1.202 RESID 46 (S): HA 4.377 4.377 4.265 0.112 RESID 46 (S): C 175.729 175.729 176.472 -0.743 RESID 46 (S): CA 60.566 60.566 61.145 -0.579 RESID 46 (S): CB 63.479 63.479 63.064 0.415 RESID 46 (S): H 7.921 7.921 7.764 0.157 RESID 47 (M): N 119.745 119.745 117.605 2.140 RESID 47 (M): HA 4.607 4.607 4.368 0.239 RESID 47 (M): C 177.557 177.557 177.941 -0.384 RESID 47 (M): CA 55.646 55.646 56.270 -0.624 RESID 47 (M): CB 32.363 32.363 31.300 1.063 RESID 47 (M): H 7.855 7.855 7.825 0.030 RESID 48 (K): N 120.595 120.595 119.927 0.668 RESID 48 (K): HA 4.077 4.077 4.182 -0.105 RESID 48 (K): C 176.860 176.860 178.210 -1.350 RESID 48 (K): CA 58.000 58.000 58.459 -0.459 RESID 48 (K): CB 32.278 32.278 32.589 -0.311 RESID 48 (K): H 7.682 7.682 7.488 0.194 RESID 49 (D): N 118.386 118.386 117.698 0.688 RESID 49 (D): HA 4.593 4.593 4.522 0.071 RESID 49 (D): C 175.417 175.417 177.105 -1.688 RESID 49 (D): CA 55.131 55.131 56.287 -1.156 RESID 49 (D): CB 40.784 40.784 41.365 -0.582 RESID 49 (D): H 8.314 8.314 7.847 0.467 RESID 50 (N): N 115.136 115.136 115.102 0.034 RESID 50 (N): HA 4.724 4.724 4.883 -0.159 RESID 50 (N): CA 53.047 53.047 53.760 -0.713 RESID 50 (N): CB 39.933 39.933 41.571 -1.638 RESID 50 (N): H 7.794 7.794 8.142 -0.348 RESID 51 (G): C 174.359 174.359 173.601 0.758 RESID 51 (G): CA 45.950 45.950 45.210 0.740 RESID 52 (K): N 122.683 122.683 118.511 4.172 RESID 52 (K): HA 4.561 4.561 4.106 0.455 RESID 52 (K): CA 54.153 54.153 56.474 -2.321 RESID 52 (K): CB 32.278 32.278 30.687 1.591 RESID 52 (K): H 8.035 8.035 8.376 -0.341 RESID 53 (P): HA 5.083 5.083 5.026 0.057 RESID 53 (P): C 175.345 175.345 175.787 -0.442 RESID 53 (P): CA 62.405 62.405 62.930 -0.525 RESID 53 (P): CB 33.069 33.069 31.965 1.104 RESID 54 (L): N 118.103 118.103 125.213 -7.110 RESID 54 (L): HA 4.970 4.970 5.080 -0.110 RESID 54 (L): C 174.383 174.383 175.296 -0.913 RESID 54 (L): CA 54.011 54.011 53.718 0.293 RESID 54 (L): CB 47.981 47.981 47.244 0.737 RESID 54 (L): H 8.138 8.138 9.033 -0.895 RESID 55 (V): N 124.786 124.786 121.880 2.906 RESID 55 (V): HA 4.407 4.407 4.414 -0.007 RESID 55 (V): C 173.469 173.469 174.153 -0.684 RESID 55 (V): CA 61.163 61.163 61.789 -0.626 RESID 55 (V): CB 32.868 32.868 33.746 -0.878 RESID 55 (V): H 8.877 8.877 8.465 0.412 RESID 56 (V): N 126.202 126.202 126.774 -0.572 RESID 56 (V): HA 4.705 4.705 4.571 0.134 RESID 56 (V): C 174.143 174.143 174.930 -0.787 RESID 56 (V): CA 59.298 59.298 60.978 -1.680 RESID 56 (V): CB 33.676 33.676 32.600 1.075 RESID 56 (V): H 8.912 8.912 8.305 0.607 RESID 57 (F): N 125.409 125.409 128.175 -2.766 RESID 57 (F): HA 4.838 4.838 4.823 0.015 RESID 57 (F): C 175.225 175.225 176.142 -0.917 RESID 57 (F): CA 57.230 57.230 57.168 0.062 RESID 57 (F): CB 39.979 39.979 39.487 0.492 RESID 57 (F): H 8.909 8.909 9.149 -0.240 RESID 58 (V): N 124.333 124.333 126.382 -2.049 RESID 58 (V): HA 4.234 4.234 4.056 0.178 RESID 58 (V): C 174.046 174.046 174.692 -0.646 RESID 58 (V): CA 62.284 62.284 62.892 -0.608 RESID 58 (V): CB 32.350 32.350 30.354 1.996 RESID 58 (V): H 8.847 8.847 8.513 0.334 RESID 59 (N): N 125.862 125.862 124.780 1.082 RESID 59 (N): HA 4.916 4.916 4.931 -0.015 RESID 59 (N): C 174.816 174.816 175.574 -0.758 RESID 59 (N): CA 52.167 52.167 51.693 0.474 RESID 59 (N): CB 38.342 38.342 40.465 -2.123 RESID 59 (N): H 8.551 8.551 7.821 0.730 RESID 60 (G): N 111.646 111.646 113.132 -1.486 RESID 60 (G): C 174.070 174.070 174.236 -0.166 RESID 60 (G): CA 45.539 45.539 45.348 0.191 RESID 60 (G): H 8.624 8.624 8.579 0.045 RESID 61 (A): N 121.558 121.558 125.559 -4.001 RESID 61 (A): HA 4.281 4.281 4.276 0.005 RESID 61 (A): C 176.772 176.772 177.588 -0.816 RESID 61 (A): CA 52.307 52.307 52.235 0.072 RESID 61 (A): CB 18.467 18.467 19.521 -1.054 RESID 61 (A): H 7.241 7.241 7.861 -0.620 RESID 62 (S): N 117.883 117.883 119.247 -1.364 RESID 62 (S): HA 4.559 4.559 4.455 0.104 RESID 62 (S): CA 56.879 56.879 57.611 -0.732 RESID 62 (S): CB 65.213 65.213 64.447 0.766 RESID 62 (S): H 8.926 8.926 8.383 0.543 RESID 63 (Q): HA 3.939 3.939 4.099 -0.160 RESID 63 (Q): CA 58.673 58.673 59.117 -0.444 RESID 63 (Q): CB 28.029 28.029 28.248 -0.219 RESID 64 (N): HA 4.485 4.485 4.390 0.095 RESID 64 (N): C 177.028 177.028 177.824 -0.796 RESID 64 (N): CA 56.169 56.169 56.324 -0.155 RESID 64 (N): CB 38.226 38.226 37.751 0.475 RESID 65 (D): N 121.501 121.501 120.768 0.733 RESID 65 (D): HA 4.360 4.360 4.644 -0.284 RESID 65 (D): C 177.773 177.773 178.713 -0.940 RESID 65 (D): CA 57.536 57.536 57.571 -0.035 RESID 65 (D): CB 40.276 40.276 40.822 -0.545 RESID 65 (D): H 7.817 7.817 7.536 0.281 RESID 66 (V): N 120.142 120.142 119.966 0.176 RESID 66 (V): HA 3.356 3.356 3.565 -0.209 RESID 66 (V): C 177.749 177.749 177.959 -0.210 RESID 66 (V): CA 66.871 66.871 66.574 0.297 RESID 66 (V): CB 31.330 31.330 31.172 0.157 RESID 66 (V): H 7.815 7.815 7.882 -0.067 RESID 67 (N): N 119.575 119.575 117.840 1.735 RESID 67 (N): HA 4.419 4.419 4.483 -0.064 RESID 67 (N): C 177.413 177.413 178.024 -0.611 RESID 67 (N): CA 56.299 56.299 56.136 0.162 RESID 67 (N): CB 37.746 37.746 38.002 -0.256 RESID 67 (N): H 8.359 8.359 8.368 -0.009 RESID 68 (E): N 121.218 121.218 121.347 -0.129 RESID 68 (E): HA 4.134 4.134 3.994 0.140 RESID 68 (E): C 178.519 178.519 178.743 -0.224 RESID 68 (E): CA 59.631 59.631 59.293 0.338 RESID 68 (E): CB 28.972 28.972 29.504 -0.532 RESID 68 (E): H 8.348 8.348 7.821 0.527 RESID 69 (F): N 119.235 119.235 121.541 -2.306 RESID 69 (F): HA 3.764 3.764 4.078 -0.314 RESID 69 (F): C 175.946 175.946 177.185 -1.239 RESID 69 (F): CA 61.755 61.755 61.730 0.025 RESID 69 (F): CB 38.206 38.206 39.166 -0.960 RESID 69 (F): H 8.206 8.206 8.335 -0.129 RESID 70 (Q): N 116.573 116.573 117.544 -0.971 RESID 70 (Q): HA 3.292 3.292 3.111 0.181 RESID 70 (Q): C 177.941 177.941 178.558 -0.617 RESID 70 (Q): CA 59.438 59.438 58.976 0.462 RESID 70 (Q): CB 28.909 28.909 28.375 0.534 RESID 70 (Q): H 8.045 8.045 8.028 0.017 RESID 71 (N): N 118.046 118.046 118.080 -0.034 RESID 71 (N): HA 4.414 4.414 4.387 0.027 RESID 71 (N): C 178.206 178.206 177.702 0.504 RESID 71 (N): CA 55.980 55.980 56.798 -0.818 RESID 71 (N): CB 38.176 38.176 38.554 -0.378 RESID 71 (N): H 8.305 8.305 8.381 -0.076 RESID 72 (E): N 121.444 121.444 120.264 1.180 RESID 72 (E): HA 4.019 4.019 3.941 0.078 RESID 72 (E): C 178.086 178.086 178.628 -0.542 RESID 72 (E): CA 58.742 58.742 59.273 -0.531 RESID 72 (E): CB 28.947 28.947 29.441 -0.494 RESID 72 (E): H 8.488 8.488 7.985 0.503 RESID 73 (A): N 121.841 121.841 121.484 0.357 RESID 73 (A): HA 3.644 3.644 3.761 -0.117 RESID 73 (A): C 179.576 179.576 179.249 0.327 RESID 73 (A): CA 55.743 55.743 55.118 0.625 RESID 73 (A): CB 17.209 17.209 17.734 -0.525 RESID 73 (A): H 8.524 8.524 7.877 0.647 RESID 74 (K): N 116.743 116.743 118.238 -1.495 RESID 74 (K): HA 4.202 4.202 4.300 -0.098 RESID 74 (K): C 180.000 180.000 179.337 0.663 RESID 74 (K): CA 59.147 59.147 59.123 0.024 RESID 74 (K): CB 32.437 32.437 32.393 0.044 RESID 74 (K): H 7.756 7.756 8.035 -0.279 RESID 75 (K): N 120.312 120.312 118.302 2.010 RESID 75 (K): HA 4.004 4.004 4.307 -0.303 RESID 75 (K): C 178.326 178.326 178.598 -0.272 RESID 75 (K): CA 59.178 59.178 58.466 0.712 RESID 75 (K): CB 32.306 32.306 32.280 0.026 RESID 75 (K): H 7.697 7.697 7.652 0.045 RESID 76 (E): N 114.648 114.648 117.204 -2.556 RESID 76 (E): HA 4.469 4.469 4.382 0.087 RESID 76 (E): C 176.331 176.331 176.535 -0.204 RESID 76 (E): CA 55.132 55.132 55.542 -0.410 RESID 76 (E): CB 29.889 29.889 29.190 0.699 RESID 76 (E): H 7.865 7.865 7.889 -0.024 RESID 77 (G): N 108.984 108.984 107.220 1.764 RESID 77 (G): C 174.672 174.672 174.241 0.431 RESID 77 (G): CA 46.469 46.469 45.437 1.032 RESID 77 (G): H 7.799 7.799 7.606 0.193 RESID 78 (V): N 122.181 122.181 119.645 2.536 RESID 78 (V): HA 4.100 4.100 4.183 -0.083 RESID 78 (V): C 175.249 175.249 174.719 0.530 RESID 78 (V): CA 61.784 61.784 61.312 0.472 RESID 78 (V): CB 33.569 33.569 33.720 -0.151 RESID 78 (V): H 8.365 8.365 7.847 0.518 RESID 79 (S): N 123.710 123.710 121.361 2.349 RESID 79 (S): HA 4.514 4.514 4.569 -0.055 RESID 79 (S): C 172.844 172.844 173.366 -0.522 RESID 79 (S): CA 58.149 58.149 57.822 0.327 RESID 79 (S): CB 63.880 63.880 64.266 -0.386 RESID 79 (S): H 8.648 8.648 8.101 0.547 RESID 80 (Y): N 119.009 119.009 118.408 0.601 RESID 80 (Y): HA 5.876 5.876 5.474 0.402 RESID 80 (Y): C 172.772 172.772 174.054 -1.282 RESID 80 (Y): CA 55.520 55.520 56.439 -0.919 RESID 80 (Y): CB 41.612 41.612 41.980 -0.368 RESID 80 (Y): H 7.969 7.969 8.005 -0.036 RESID 81 (D): N 120.595 120.595 123.576 -2.981 RESID 81 (D): HA 4.916 4.916 4.941 -0.025 RESID 81 (D): C 173.998 173.998 175.075 -1.077 RESID 81 (D): CA 52.537 52.537 53.875 -1.338 RESID 81 (D): CB 44.729 44.729 44.184 0.544 RESID 81 (D): H 8.564 8.564 8.773 -0.209 RESID 82 (V): N 121.048 121.048 124.303 -3.255 RESID 82 (V): HA 4.815 4.815 4.127 0.688 RESID 82 (V): C 174.527 174.527 175.177 -0.650 RESID 82 (V): CA 61.454 61.454 62.743 -1.289 RESID 82 (V): CB 34.085 34.085 31.923 2.162 RESID 82 (V): H 8.632 8.632 8.621 0.011 RESID 83 (L): N 131.572 131.572 131.655 -0.083 RESID 83 (L): HA 4.621 4.621 4.779 -0.158 RESID 83 (L): C 172.484 172.484 174.698 -2.214 RESID 83 (L): CA 53.568 53.568 53.831 -0.263 RESID 83 (L): CB 44.551 44.551 44.772 -0.221 RESID 83 (L): H 9.160 9.160 8.703 0.457 RESID 84 (K): N 126.882 126.882 127.194 -0.312 RESID 84 (K): HA 5.431 5.431 5.012 0.419 RESID 84 (K): C 175.609 175.609 175.616 -0.007 RESID 84 (K): CA 54.252 54.252 55.593 -1.341 RESID 84 (K): CB 34.035 34.035 33.135 0.900 RESID 84 (K): H 8.618 8.618 8.703 -0.085 RESID 85 (S): N 116.290 116.290 120.026 -3.736 RESID 85 (S): HA 4.697 4.697 4.803 -0.106 RESID 85 (S): C 174.046 174.046 172.777 1.269 RESID 85 (S): CA 57.502 57.502 57.262 0.240 RESID 85 (S): CB 64.030 64.030 64.678 -0.648 RESID 85 (S): H 7.909 7.909 8.632 -0.723 RESID 86 (T): N 115.497 115.497 115.687 -0.190 RESID 86 (T): HA 4.349 4.349 4.636 -0.287 RESID 86 (T): C 172.147 172.147 173.128 -0.981 RESID 86 (T): CA 61.225 61.225 60.982 0.243 RESID 86 (T): CB 68.857 68.857 68.716 0.141 RESID 86 (T): H 8.782 8.782 8.459 0.323 RESID 87 (D): N 124.446 124.446 125.311 -0.865 RESID 87 (D): HA 5.172 5.172 4.867 0.305 RESID 87 (D): CA 50.526 50.526 51.660 -1.134 RESID 87 (D): CB 42.355 42.355 43.896 -1.541 RESID 87 (D): H 8.731 8.731 8.169 0.562 RESID 88 (P): HA 4.082 4.082 4.353 -0.271 RESID 88 (P): C 178.759 178.759 177.427 1.332 RESID 88 (P): CA 64.996 64.996 64.945 0.051 RESID 88 (P): CB 32.253 32.253 32.672 -0.419 RESID 89 (E): N 119.745 119.745 116.702 3.043 RESID 89 (E): HA 4.168 4.168 4.125 0.043 RESID 89 (E): C 178.446 178.446 178.861 -0.415 RESID 89 (E): CA 58.996 58.996 58.792 0.203 RESID 89 (E): CB 28.433 28.433 29.055 -0.622 RESID 89 (E): H 8.098 8.098 8.084 0.014 RESID 90 (E): N 122.691 122.691 121.134 1.557 RESID 90 (E): HA 4.051 4.051 4.103 -0.052 RESID 90 (E): C 178.711 178.711 178.736 -0.025 RESID 90 (E): CA 59.006 59.006 59.075 -0.069 RESID 90 (E): CB 29.674 29.674 29.904 -0.230 RESID 90 (E): H 7.385 7.385 8.221 -0.836 RESID 91 (L): N 116.573 116.573 119.163 -2.590 RESID 91 (L): HA 3.869 3.869 4.061 -0.192 RESID 91 (L): C 177.845 177.845 179.271 -1.426 RESID 91 (L): CA 58.367 58.367 57.840 0.527 RESID 91 (L): CB 43.623 43.623 41.881 1.742 RESID 91 (L): H 8.193 8.193 7.902 0.291 RESID 92 (T): N 114.081 114.081 115.107 -1.026 RESID 92 (T): HA 3.730 3.730 4.104 -0.374 RESID 92 (T): C 178.158 178.158 176.671 1.487 RESID 92 (T): CA 67.738 67.738 67.133 0.605 RESID 92 (T): CB 68.875 68.875 68.570 0.305 RESID 92 (T): H 8.049 8.049 7.706 0.343 RESID 93 (Q): N 120.734 120.734 120.017 0.717 RESID 93 (Q): HA 4.023 4.023 4.140 -0.117 RESID 93 (Q): C 178.374 178.374 178.414 -0.040 RESID 93 (Q): CA 59.177 59.177 58.797 0.380 RESID 93 (Q): CB 27.867 27.867 28.156 -0.289 RESID 93 (Q): H 8.193 8.193 7.929 0.264 RESID 94 (R): N 118.386 118.386 120.496 -2.110 RESID 94 (R): HA 4.143 4.143 4.383 -0.240 RESID 94 (R): C 179.985 179.985 178.891 1.094 RESID 94 (R): CA 57.787 57.787 57.957 -0.170 RESID 94 (R): CB 29.483 29.483 29.617 -0.135 RESID 94 (R): H 8.438 8.438 7.948 0.490 RESID 95 (V): N 121.388 121.388 119.393 1.995 RESID 95 (V): HA 3.359 3.359 3.643 -0.284 RESID 95 (V): C 176.547 176.547 177.654 -1.107 RESID 95 (V): CA 67.427 67.427 67.380 0.047 RESID 95 (V): CB 31.740 31.740 31.505 0.235 RESID 95 (V): H 8.262 8.262 8.015 0.247 RESID 96 (R): N 118.714 118.714 118.613 0.101 RESID 96 (R): HA 4.012 4.012 4.286 -0.274 RESID 96 (R): C 179.144 179.144 179.024 0.120 RESID 96 (R): CA 59.666 59.666 59.196 0.470 RESID 96 (R): CB 30.177 30.177 29.863 0.314 RESID 96 (R): H 7.930 7.930 7.912 0.018 RESID 97 (E): N 118.159 118.159 119.893 -1.734 RESID 97 (E): HA 3.998 3.998 4.094 -0.096 RESID 97 (E): C 178.519 178.519 178.114 0.405 RESID 97 (E): CA 59.064 59.064 58.830 0.234 RESID 97 (E): CB 29.591 29.591 29.236 0.355 RESID 97 (E): H 8.258 8.258 8.240 0.018 RESID 98 (F): N 121.048 121.048 121.952 -0.904 RESID 98 (F): HA 4.153 4.153 4.137 0.016 RESID 98 (F): C 177.148 177.148 176.985 0.163 RESID 98 (F): CA 61.212 61.212 61.472 -0.260 RESID 98 (F): CB 39.860 39.860 39.377 0.484 RESID 98 (F): H 8.152 8.152 7.897 0.255 RESID 99 (L): N 117.083 117.083 116.852 0.231 RESID 99 (L): HA 3.754 3.754 3.653 0.101 RESID 99 (L): C 178.470 178.470 178.144 0.326 RESID 99 (L): CA 56.290 56.290 56.836 -0.546 RESID 99 (L): CB 41.003 41.003 41.087 -0.084 RESID 99 (L): H 7.980 7.980 7.930 0.050 RESID 100 (K): N 120.538 120.538 115.720 4.818 RESID 100 (K): HA 4.127 4.127 4.124 0.003 RESID 100 (K): C 178.519 178.519 178.311 0.208 RESID 100 (K): CA 59.128 59.128 58.406 0.722 RESID 100 (K): CB 32.034 32.034 32.080 -0.046 RESID 100 (K): H 7.884 7.884 7.261 0.623 RESID 101 (T): N 111.476 111.476 113.368 -1.892 RESID 101 (T): HA 4.186 4.186 4.343 -0.157 RESID 101 (T): C 175.297 175.297 175.536 -0.239 RESID 101 (T): CA 63.285 63.285 63.618 -0.333 RESID 101 (T): CB 69.257 69.257 69.436 -0.179 RESID 101 (T): H 7.854 7.854 7.518 0.336 RESID 102 (A): N 124.390 124.390 122.701 1.689 RESID 102 (A): HA 4.045 4.045 4.484 -0.439 RESID 102 (A): C 178.014 178.014 178.171 -0.157 RESID 102 (A): CA 53.472 53.472 52.012 1.460 RESID 102 (A): CB 18.606 18.606 18.114 0.492 RESID 102 (A): H 7.873 7.873 7.692 0.181 RESID 103 (G): N 105.868 105.868 106.811 -0.943 RESID 103 (G): C 174.143 174.143 174.511 -0.368 RESID 103 (G): CA 45.564 45.564 46.389 -0.825 RESID 103 (G): H 7.980 7.980 8.285 -0.305 RESID 104 (S): N 115.271 115.271 112.548 2.723 RESID 104 (S): HA 4.430 4.430 4.541 -0.111 RESID 104 (S): C 174.575 174.575 173.331 1.244 RESID 104 (S): CA 58.755 58.755 58.219 0.536 RESID 104 (S): CB 63.523 63.523 64.641 -1.118 RESID 104 (S): H 7.941 7.941 8.140 -0.199 RESID 105 (L): N 123.200 123.200 123.880 -0.680 RESID 105 (L): HA 4.340 4.340 4.473 -0.133 RESID 105 (L): C 177.172 177.172 176.812 0.360 RESID 105 (L): CA 54.975 54.975 54.438 0.537 RESID 105 (L): CB 42.065 42.065 42.519 -0.454 RESID 105 (L): H 8.194 8.194 7.431 0.763 RESID 106 (E): N 120.595 120.595 125.918 -5.323 RESID 106 (E): HA 4.187 4.187 4.323 -0.136 RESID 106 (E): C 173.974 173.974 175.886 -1.912 RESID 106 (E): CA 56.702 56.702 56.286 0.416 RESID 106 (E): CB 30.185 30.185 27.871 2.314 RESID 106 (E): H 8.248 8.248 8.893 -0.645 RESID 107 (H): N 125.693 125.693 121.206 4.487 RESID 107 (H): HA 4.396 4.396 4.522 -0.126 RESID 107 (H): CA 57.441 57.441 55.816 1.625 RESID 107 (H): CB 30.442 30.442 29.634 0.808 RESID 107 (H): H 7.963 7.963 8.051 -0.088 N HA C CA CB H RESID 3 (K): -3.728 -0.725 -0.289 1.109 -2.254 0.457 RESID 4 (V): -3.346 0.622 -0.067 -1.057 0.953 -0.352 RESID 5 (L): 3.217 -0.054 -1.453 -0.339 -1.304 0.080 RESID 6 (L): -0.717 -0.017 -0.913 0.087 1.174 -0.098 RESID 7 (V): -1.752 0.517 -0.748 -0.453 1.604 0.568 RESID 8 (I): -2.496 0.206 0.098 -0.664 1.085 0.067 RESID 9 (S): -2.786 0.034 1.342 -0.358 0.092 -0.060 RESID 10 (T): -3.551 0.029 -0.339 -1.059 -0.137 -0.661 RESID 11 (D): -2.705 -0.032 ----- -0.908 0.705 0.207 RESID 12 (T): ----- -0.126 0.595 -1.736 -0.370 ----- RESID 13 (N): 3.309 0.104 1.651 -0.210 0.004 0.132 RESID 14 (I): 0.381 -0.032 -0.486 1.000 -0.008 0.243 RESID 15 (I): -1.455 0.041 -0.989 -2.518 -0.523 -0.646 RESID 16 (S): -0.537 -0.002 -0.423 -0.386 0.047 -0.115 RESID 17 (S): -2.106 0.079 -0.102 -0.769 0.091 0.002 RESID 18 (V): -0.344 -0.083 0.005 -0.155 0.112 0.011 RESID 19 (Q): 0.671 -0.360 -0.570 0.114 -0.003 0.468 RESID 20 (E): -0.292 -0.058 -0.717 -0.268 -0.338 -0.069 RESID 21 (R): -1.120 -0.024 -0.093 -0.530 -0.392 -0.200 RESID 22 (A): 0.457 0.175 -0.701 -0.042 -0.813 -0.020 RESID 23 (K): 0.932 -0.058 -0.004 0.182 -0.289 0.172 RESID 24 (H): -1.368 -0.077 ----- -0.456 0.490 -0.138 RESID 25 (N): ----- 0.162 -1.614 -1.329 1.855 ----- RESID 26 (Y): -0.634 0.119 ----- 0.294 1.429 0.130 RESID 27 (P): ----- 0.078 0.188 -1.007 0.104 ----- RESID 28 (G): 3.297 ----- ----- 1.849 ----- 0.036 RESID 29 (R): ----- 0.193 ----- -1.182 -1.045 ----- RESID 30 (Y): ----- 0.199 -1.786 5.167 1.342 ----- RESID 31 (I): 0.255 0.418 -0.183 -0.815 1.688 0.390 RESID 32 (R): -2.615 0.145 -0.274 0.472 0.359 0.172 RESID 33 (T): 1.880 0.076 -0.191 1.049 -0.719 0.275 RESID 34 (A): -1.005 0.219 -0.213 -0.408 -0.401 0.113 RESID 35 (T): -1.869 -0.247 -1.345 -0.191 1.057 1.691 RESID 36 (S): -0.343 0.027 -0.123 -0.299 2.261 -0.129 RESID 37 (S): -3.065 -0.090 0.220 -0.603 -0.421 0.198 RESID 38 (Q): 2.104 -0.241 -0.737 0.353 -0.256 0.698 RESID 39 (D): -1.944 -0.030 -0.512 0.314 0.682 0.170 RESID 40 (I): -3.061 -0.141 -1.067 -0.845 -1.176 -0.219 RESID 41 (R): 0.489 -0.116 0.056 1.594 0.396 -0.232 RESID 42 (D): 1.733 -0.125 0.441 0.559 -0.037 0.613 RESID 43 (I): 1.878 -0.161 -1.788 -0.112 -0.188 0.772 RESID 44 (I): 1.704 0.023 0.103 -0.088 -0.918 0.332 RESID 45 (K): -0.555 0.082 0.195 -0.422 -0.185 0.129 RESID 46 (S): -1.202 0.112 -0.743 -0.579 0.415 0.157 RESID 47 (M): 2.140 0.239 -0.384 -0.624 1.063 0.030 RESID 48 (K): 0.668 -0.105 -1.350 -0.459 -0.311 0.194 RESID 49 (D): 0.688 0.071 -1.688 -1.156 -0.582 0.467 RESID 50 (N): 0.034 -0.159 ----- -0.713 -1.638 -0.348 RESID 51 (G): ----- ----- 0.758 0.740 ----- ----- RESID 52 (K): 4.172 0.455 ----- -2.321 1.591 -0.341 RESID 53 (P): ----- 0.057 -0.442 -0.525 1.104 ----- RESID 54 (L): -7.110 -0.110 -0.913 0.293 0.737 -0.895 RESID 55 (V): 2.906 -0.007 -0.684 -0.626 -0.878 0.412 RESID 56 (V): -0.572 0.134 -0.787 -1.680 1.075 0.607 RESID 57 (F): -2.766 0.015 -0.917 0.062 0.492 -0.240 RESID 58 (V): -2.049 0.178 -0.646 -0.608 1.996 0.334 RESID 59 (N): 1.082 -0.015 -0.758 0.474 -2.123 0.730 RESID 60 (G): -1.486 ----- -0.166 0.191 ----- 0.045 RESID 61 (A): -4.001 0.005 -0.816 0.072 -1.054 -0.620 RESID 62 (S): -1.364 0.104 ----- -0.732 0.766 0.543 RESID 63 (Q): ----- -0.160 ----- -0.444 -0.219 ----- RESID 64 (N): ----- 0.095 -0.796 -0.155 0.475 ----- RESID 65 (D): 0.733 -0.284 -0.940 -0.035 -0.545 0.281 RESID 66 (V): 0.176 -0.209 -0.210 0.297 0.157 -0.067 RESID 67 (N): 1.735 -0.064 -0.611 0.162 -0.256 -0.009 RESID 68 (E): -0.129 0.140 -0.224 0.338 -0.532 0.527 RESID 69 (F): -2.306 -0.314 -1.239 0.025 -0.960 -0.129 RESID 70 (Q): -0.971 0.181 -0.617 0.462 0.534 0.017 RESID 71 (N): -0.034 0.027 0.504 -0.818 -0.378 -0.076 RESID 72 (E): 1.180 0.078 -0.542 -0.531 -0.494 0.503 RESID 73 (A): 0.357 -0.117 0.327 0.625 -0.525 0.647 RESID 74 (K): -1.495 -0.098 0.663 0.024 0.044 -0.279 RESID 75 (K): 2.010 -0.303 -0.272 0.712 0.026 0.045 RESID 76 (E): -2.556 0.087 -0.204 -0.410 0.699 -0.024 RESID 77 (G): 1.764 ----- 0.431 1.032 ----- 0.193 RESID 78 (V): 2.536 -0.083 0.530 0.472 -0.151 0.518 RESID 79 (S): 2.349 -0.055 -0.522 0.327 -0.386 0.547 RESID 80 (Y): 0.601 0.402 -1.282 -0.919 -0.368 -0.036 RESID 81 (D): -2.981 -0.025 -1.077 -1.338 0.544 -0.209 RESID 82 (V): -3.255 0.688 -0.650 -1.289 2.162 0.011 RESID 83 (L): -0.083 -0.158 -2.214 -0.263 -0.221 0.457 RESID 84 (K): -0.312 0.419 -0.007 -1.341 0.900 -0.085 RESID 85 (S): -3.736 -0.106 1.269 0.240 -0.648 -0.723 RESID 86 (T): -0.190 -0.287 -0.981 0.243 0.141 0.323 RESID 87 (D): -0.865 0.305 ----- -1.134 -1.541 0.562 RESID 88 (P): ----- -0.271 1.332 0.051 -0.419 ----- RESID 89 (E): 3.043 0.043 -0.415 0.203 -0.622 0.014 RESID 90 (E): 1.557 -0.052 -0.025 -0.069 -0.230 -0.836 RESID 91 (L): -2.590 -0.192 -1.426 0.527 1.742 0.291 RESID 92 (T): -1.026 -0.374 1.487 0.605 0.305 0.343 RESID 93 (Q): 0.717 -0.117 -0.040 0.380 -0.289 0.264 RESID 94 (R): -2.110 -0.240 1.094 -0.170 -0.135 0.490 RESID 95 (V): 1.995 -0.284 -1.107 0.047 0.235 0.247 RESID 96 (R): 0.101 -0.274 0.120 0.470 0.314 0.018 RESID 97 (E): -1.734 -0.096 0.405 0.234 0.355 0.018 RESID 98 (F): -0.904 0.016 0.163 -0.260 0.484 0.255 RESID 99 (L): 0.231 0.101 0.326 -0.546 -0.084 0.050 RESID 100 (K): 4.818 0.003 0.208 0.722 -0.046 0.623 RESID 101 (T): -1.892 -0.157 -0.239 -0.333 -0.179 0.336 RESID 102 (A): 1.689 -0.439 -0.157 1.460 0.492 0.181 RESID 103 (G): -0.943 ----- -0.368 -0.825 ----- -0.305 RESID 104 (S): 2.723 -0.111 1.244 0.536 -1.118 -0.199 RESID 105 (L): -0.680 -0.133 0.360 0.537 -0.454 0.763 RESID 106 (E): -5.323 -0.136 -1.912 0.416 2.314 -0.645 RESID 107 (H): 4.487 -0.126 ----- 1.625 0.808 -0.088 DATA CS_STAT_INFO N RMS: 2.222 ppm Count: 95 Average Difference: 0.329 +/- 2.209 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 100 Average Difference: 0.010 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 95 Average Difference: 0.343 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 106 Average Difference: 0.111 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 0.905 ppm Count: 100 Average Difference: -0.103 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 95 Average Difference: -0.117 +/- 0.397 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.626 -2.619 RESID 2 (G): CA 43.762 43.762 45.259 -1.497 RESID 3 (K): N 121.714 121.714 121.154 0.560 RESID 3 (K): HA 4.759 4.759 5.178 -0.419 RESID 3 (K): C 174.575 174.575 175.459 -0.884 RESID 3 (K): CA 55.894 55.894 55.576 0.318 RESID 3 (K): CB 34.690 34.690 35.245 -0.555 RESID 3 (K): H 8.349 8.349 7.789 0.560 RESID 4 (V): N 120.652 120.652 125.127 -4.475 RESID 4 (V): HA 5.313 5.313 4.812 0.501 RESID 4 (V): C 174.119 174.119 174.069 0.050 RESID 4 (V): CA 60.007 60.007 60.921 -0.914 RESID 4 (V): CB 35.415 35.415 35.225 0.190 RESID 4 (V): H 8.213 8.213 9.038 -0.825 RESID 5 (L): N 129.714 129.714 126.848 2.866 RESID 5 (L): HA 4.475 4.475 4.595 -0.120 RESID 5 (L): C 173.133 173.133 174.472 -1.339 RESID 5 (L): CA 52.661 52.661 52.873 -0.212 RESID 5 (L): CB 41.799 41.799 43.414 -1.615 RESID 5 (L): H 8.400 8.400 8.369 0.031 RESID 6 (L): N 129.544 129.544 129.932 -0.388 RESID 6 (L): HA 4.557 4.557 4.424 0.133 RESID 6 (L): C 173.758 173.758 174.716 -0.958 RESID 6 (L): CA 53.528 53.528 53.554 -0.027 RESID 6 (L): CB 43.517 43.517 42.472 1.045 RESID 6 (L): H 8.854 8.854 8.908 -0.054 RESID 7 (V): N 126.599 126.599 128.687 -2.088 RESID 7 (V): HA 4.495 4.495 3.936 0.559 RESID 7 (V): C 174.022 174.022 174.719 -0.697 RESID 7 (V): CA 61.676 61.676 61.961 -0.285 RESID 7 (V): CB 32.228 32.228 30.152 2.075 RESID 7 (V): H 8.931 8.931 8.465 0.466 RESID 8 (I): N 126.316 126.316 127.905 -1.589 RESID 8 (I): HA 4.558 4.558 4.351 0.207 RESID 8 (I): C 174.575 174.575 174.776 -0.201 RESID 8 (I): CA 59.755 59.755 60.480 -0.724 RESID 8 (I): CB 41.057 41.057 40.391 0.666 RESID 8 (I): H 8.846 8.846 8.572 0.274 RESID 9 (S): N 117.819 117.819 117.790 0.029 RESID 9 (S): HA 4.823 4.823 4.582 0.241 RESID 9 (S): C 175.176 175.176 173.871 1.305 RESID 9 (S): CA 56.959 56.959 57.823 -0.864 RESID 9 (S): CB 65.618 65.618 65.453 0.165 RESID 9 (S): H 8.537 8.537 8.435 0.102 RESID 10 (T): N 114.455 114.455 116.857 -2.402 RESID 10 (T): HA 4.326 4.326 4.265 0.061 RESID 10 (T): C 173.710 173.710 173.697 0.013 RESID 10 (T): CA 62.303 62.303 63.803 -1.500 RESID 10 (T): CB 68.721 68.721 68.889 -0.168 RESID 10 (T): H 7.930 7.930 8.487 -0.557 RESID 11 (D): N 120.935 120.935 121.727 -0.792 RESID 11 (D): HA 4.965 4.965 4.924 0.041 RESID 11 (D): CA 52.772 52.772 53.162 -0.390 RESID 11 (D): CB 42.329 42.329 42.386 -0.057 RESID 11 (D): H 7.713 7.713 7.510 0.203 RESID 12 (T): HA 4.003 4.003 4.111 -0.108 RESID 12 (T): C 176.141 176.141 175.803 0.338 RESID 12 (T): CA 64.742 64.742 65.352 -0.610 RESID 12 (T): CB 68.620 68.620 68.951 -0.331 RESID 13 (N): N 121.260 121.260 120.526 0.734 RESID 13 (N): HA 4.547 4.547 4.515 0.032 RESID 13 (N): C 177.821 177.821 177.178 0.643 RESID 13 (N): CA 56.017 56.017 56.314 -0.297 RESID 13 (N): CB 38.150 38.150 38.226 -0.076 RESID 13 (N): H 8.618 8.618 7.813 0.805 RESID 14 (I): N 120.595 120.595 120.796 -0.201 RESID 14 (I): HA 3.924 3.924 3.918 0.006 RESID 14 (I): C 177.533 177.533 178.256 -0.723 RESID 14 (I): CA 63.172 63.172 62.779 0.393 RESID 14 (I): CB 37.182 37.182 36.911 0.271 RESID 14 (I): H 7.728 7.728 7.496 0.232 RESID 15 (I): N 118.896 118.896 120.729 -1.833 RESID 15 (I): HA 3.612 3.612 3.664 -0.052 RESID 15 (I): C 177.052 177.052 178.400 -1.348 RESID 15 (I): CA 63.429 63.429 66.098 -2.669 RESID 15 (I): CB 36.900 36.900 37.548 -0.648 RESID 15 (I): H 7.452 7.452 7.680 -0.228 RESID 16 (S): N 114.833 114.833 115.616 -0.783 RESID 16 (S): HA 4.057 4.057 4.064 -0.007 RESID 16 (S): C 176.427 176.427 176.736 -0.309 RESID 16 (S): CA 61.598 61.598 61.981 -0.383 RESID 16 (S): CB 62.681 62.681 62.888 -0.207 RESID 16 (S): H 7.981 7.981 7.981 -0.000 RESID 17 (S): N 116.552 116.552 119.099 -2.547 RESID 17 (S): HA 4.250 4.250 4.200 0.050 RESID 17 (S): C 176.908 176.908 176.327 0.581 RESID 17 (S): CA 61.301 61.301 61.614 -0.313 RESID 17 (S): CB 62.948 62.948 62.802 0.146 RESID 17 (S): H 7.732 7.732 7.866 -0.134 RESID 18 (V): N 121.898 121.898 121.803 0.095 RESID 18 (V): HA 3.671 3.671 3.911 -0.240 RESID 18 (V): C 178.014 178.014 178.016 -0.002 RESID 18 (V): CA 66.150 66.150 65.692 0.458 RESID 18 (V): CB 31.615 31.615 30.979 0.636 RESID 18 (V): H 8.115 8.115 7.758 0.357 RESID 19 (Q): N 120.652 120.652 120.510 0.142 RESID 19 (Q): HA 3.250 3.250 3.015 0.235 RESID 19 (Q): C 177.581 177.581 177.801 -0.220 RESID 19 (Q): CA 59.410 59.410 59.192 0.218 RESID 19 (Q): CB 28.150 28.150 28.019 0.131 RESID 19 (Q): H 8.293 8.293 7.964 0.329 RESID 20 (E): N 118.756 118.756 118.466 0.290 RESID 20 (E): HA 3.927 3.927 3.651 0.276 RESID 20 (E): C 178.783 178.783 178.757 0.026 RESID 20 (E): CA 58.953 58.953 59.074 -0.121 RESID 20 (E): CB 29.061 29.061 29.199 -0.138 RESID 20 (E): H 7.929 7.929 7.854 0.075 RESID 21 (R): N 118.499 118.499 120.000 -1.501 RESID 21 (R): HA 4.080 4.080 3.926 0.154 RESID 21 (R): C 178.615 178.615 178.192 0.423 RESID 21 (R): CA 58.730 58.730 59.348 -0.618 RESID 21 (R): CB 29.846 29.846 30.293 -0.447 RESID 21 (R): H 7.664 7.664 7.734 -0.070 RESID 22 (A): N 122.068 122.068 120.633 1.435 RESID 22 (A): HA 4.389 4.389 4.279 0.110 RESID 22 (A): C 178.903 178.903 180.013 -1.110 RESID 22 (A): CA 55.271 55.271 55.144 0.127 RESID 22 (A): CB 17.817 17.817 18.425 -0.608 RESID 22 (A): H 8.276 8.276 8.055 0.221 RESID 23 (K): N 116.347 116.347 117.555 -1.208 RESID 23 (K): HA 4.172 4.172 4.119 0.053 RESID 23 (K): C 177.773 177.773 179.217 -1.444 RESID 23 (K): CA 58.686 58.686 59.406 -0.720 RESID 23 (K): CB 32.287 32.287 32.453 -0.166 RESID 23 (K): H 8.156 8.156 7.832 0.324 RESID 24 (H): N 116.403 116.403 115.616 0.787 RESID 24 (H): HA 4.420 4.420 4.562 -0.142 RESID 24 (H): CA 57.931 57.931 57.525 0.406 RESID 24 (H): CB 30.724 30.724 30.206 0.518 RESID 24 (H): H 7.588 7.588 7.691 -0.103 RESID 25 (N): HA 4.568 4.568 4.497 0.071 RESID 25 (N): C 173.902 173.902 174.720 -0.818 RESID 25 (N): CA 54.153 54.153 54.791 -0.638 RESID 25 (N): CB 41.028 41.028 39.577 1.451 RESID 26 (Y): N 118.565 118.565 118.347 0.218 RESID 26 (Y): HA 4.996 4.996 4.932 0.064 RESID 26 (Y): CA 55.793 55.793 54.970 0.823 RESID 26 (Y): CB 39.387 39.387 39.160 0.227 RESID 26 (Y): H 8.039 8.039 7.742 0.297 RESID 27 (P): HA 4.442 4.442 4.628 -0.186 RESID 27 (P): C 177.193 177.193 176.783 0.410 RESID 27 (P): CA 62.903 62.903 62.650 0.253 RESID 27 (P): CB 32.278 32.278 30.256 2.022 RESID 28 (G): N 110.089 110.089 109.068 1.021 RESID 28 (G): CA 46.992 46.992 45.678 1.314 RESID 28 (G): H 8.567 8.567 7.897 0.670 RESID 29 (R): HA 4.227 4.227 3.719 0.508 RESID 29 (R): CA 56.887 56.887 58.833 -1.946 RESID 29 (R): CB 28.870 28.870 28.481 0.389 RESID 30 (Y): HA 4.716 4.716 4.314 0.402 RESID 30 (Y): C 173.493 173.493 176.550 -3.057 RESID 30 (Y): CA 63.528 63.528 60.516 3.012 RESID 30 (Y): CB 39.452 39.452 38.691 0.762 RESID 31 (I): N 118.868 118.868 117.282 1.586 RESID 31 (I): HA 5.093 5.093 4.615 0.478 RESID 31 (I): C 175.128 175.128 174.906 0.222 RESID 31 (I): CA 59.646 59.646 60.630 -0.984 RESID 31 (I): CB 40.302 40.302 38.586 1.716 RESID 31 (I): H 7.719 7.719 7.242 0.477 RESID 32 (R): N 125.353 125.353 127.679 -2.326 RESID 32 (R): HA 4.916 4.916 4.827 0.089 RESID 32 (R): C 174.431 174.431 174.296 0.135 RESID 32 (R): CA 53.599 53.599 53.928 -0.329 RESID 32 (R): CB 34.801 34.801 34.429 0.372 RESID 32 (R): H 9.246 9.246 9.173 0.073 RESID 33 (T): N 116.017 116.017 116.530 -0.513 RESID 33 (T): HA 5.167 5.167 5.244 -0.077 RESID 33 (T): C 173.325 173.325 173.680 -0.355 RESID 33 (T): CA 61.031 61.031 60.185 0.846 RESID 33 (T): CB 70.351 70.351 71.529 -1.178 RESID 33 (T): H 8.568 8.568 8.251 0.317 RESID 34 (A): N 126.429 126.429 127.628 -1.199 RESID 34 (A): HA 4.844 4.844 4.745 0.099 RESID 34 (A): C 175.898 175.898 176.346 -0.448 RESID 34 (A): CA 50.522 50.522 51.345 -0.823 RESID 34 (A): CB 19.981 19.981 21.138 -1.157 RESID 34 (A): H 8.729 8.729 8.735 -0.006 RESID 35 (T): N 116.630 116.630 117.400 -0.770 RESID 35 (T): HA 4.578 4.578 4.736 -0.158 RESID 35 (T): C 173.373 173.373 174.627 -1.254 RESID 35 (T): CA 61.683 61.683 61.313 0.370 RESID 35 (T): CB 70.732 70.732 69.673 1.059 RESID 35 (T): H 10.129 10.129 8.468 1.661 RESID 36 (S): N 113.402 113.402 115.097 -1.695 RESID 36 (S): HA 4.836 4.836 4.957 -0.121 RESID 36 (S): C 174.458 174.458 174.439 0.019 RESID 36 (S): CA 56.524 56.524 56.555 -0.031 RESID 36 (S): CB 66.884 66.884 66.437 0.447 RESID 36 (S): H 7.632 7.632 7.746 -0.114 RESID 37 (S): N 116.371 116.371 117.770 -1.399 RESID 37 (S): HA 4.069 4.069 4.197 -0.128 RESID 37 (S): C 176.403 176.403 176.346 0.057 RESID 37 (S): CA 61.535 61.535 61.761 -0.226 RESID 37 (S): CB 62.527 62.527 63.044 -0.517 RESID 37 (S): H 8.898 8.898 8.667 0.231 RESID 38 (Q): N 121.235 121.235 121.217 0.018 RESID 38 (Q): HA 3.878 3.878 3.981 -0.103 RESID 38 (Q): C 177.533 177.533 178.084 -0.551 RESID 38 (Q): CA 58.904 58.904 59.422 -0.518 RESID 38 (Q): CB 27.762 27.762 27.735 0.027 RESID 38 (Q): H 8.360 8.360 8.604 -0.244 RESID 39 (D): N 118.782 118.782 120.447 -1.665 RESID 39 (D): HA 4.388 4.388 4.394 -0.006 RESID 39 (D): C 178.158 178.158 178.545 -0.387 RESID 39 (D): CA 57.465 57.465 57.388 0.077 RESID 39 (D): CB 41.077 41.077 40.243 0.834 RESID 39 (D): H 7.819 7.819 8.166 -0.347 RESID 40 (I): N 117.989 117.989 121.041 -3.052 RESID 40 (I): HA 3.554 3.554 3.678 -0.124 RESID 40 (I): C 176.908 176.908 178.010 -1.102 RESID 40 (I): CA 64.315 64.315 65.802 -1.487 RESID 40 (I): CB 36.541 36.541 38.048 -1.507 RESID 40 (I): H 7.463 7.463 7.786 -0.323 RESID 41 (R): N 119.009 119.009 117.620 1.389 RESID 41 (R): HA 3.852 3.852 3.979 -0.127 RESID 41 (R): C 178.951 178.951 178.492 0.459 RESID 41 (R): CA 60.212 60.212 59.579 0.633 RESID 41 (R): CB 29.311 29.311 29.924 -0.613 RESID 41 (R): H 7.906 7.906 8.183 -0.277 RESID 42 (D): N 120.482 120.482 120.738 -0.256 RESID 42 (D): HA 4.394 4.394 4.444 -0.050 RESID 42 (D): C 179.216 179.216 178.364 0.852 RESID 42 (D): CA 57.542 57.542 57.221 0.321 RESID 42 (D): CB 40.597 40.597 40.701 -0.104 RESID 42 (D): H 8.344 8.344 7.783 0.561 RESID 43 (I): N 122.521 122.521 120.379 2.142 RESID 43 (I): HA 3.524 3.524 3.693 -0.169 RESID 43 (I): C 176.282 176.282 178.079 -1.797 RESID 43 (I): CA 65.488 65.488 65.284 0.204 RESID 43 (I): CB 38.049 38.049 38.171 -0.122 RESID 43 (I): H 8.519 8.519 7.627 0.892 RESID 44 (I): N 120.597 120.597 120.148 0.449 RESID 44 (I): HA 3.554 3.554 3.466 0.088 RESID 44 (I): C 177.941 177.941 177.904 0.037 RESID 44 (I): CA 64.518 64.518 65.275 -0.757 RESID 44 (I): CB 36.409 36.409 37.378 -0.969 RESID 44 (I): H 8.185 8.185 7.795 0.390 RESID 45 (K): N 118.708 118.708 118.983 -0.275 RESID 45 (K): HA 3.960 3.960 3.842 0.118 RESID 45 (K): C 178.855 178.855 179.111 -0.256 RESID 45 (K): CA 59.597 59.597 60.090 -0.493 RESID 45 (K): CB 32.085 32.085 32.147 -0.062 RESID 45 (K): H 7.923 7.923 7.964 -0.041 RESID 46 (S): N 113.741 113.741 114.627 -0.886 RESID 46 (S): HA 4.377 4.377 4.287 0.090 RESID 46 (S): C 175.729 175.729 176.482 -0.753 RESID 46 (S): CA 60.566 60.566 61.138 -0.572 RESID 46 (S): CB 63.479 63.479 63.116 0.363 RESID 46 (S): H 7.921 7.921 7.706 0.215 RESID 47 (M): N 119.745 119.745 119.498 0.247 RESID 47 (M): HA 4.607 4.607 4.312 0.295 RESID 47 (M): C 177.557 177.557 177.804 -0.247 RESID 47 (M): CA 55.646 55.646 55.774 -0.128 RESID 47 (M): CB 32.363 32.363 31.298 1.065 RESID 47 (M): H 7.855 7.855 8.054 -0.199 RESID 48 (K): N 120.595 120.595 118.225 2.370 RESID 48 (K): HA 4.077 4.077 4.210 -0.133 RESID 48 (K): C 176.860 176.860 178.032 -1.172 RESID 48 (K): CA 58.000 58.000 58.693 -0.693 RESID 48 (K): CB 32.278 32.278 32.184 0.093 RESID 48 (K): H 7.682 7.682 7.544 0.138 RESID 49 (D): N 118.386 118.386 118.861 -0.475 RESID 49 (D): HA 4.593 4.593 4.572 0.021 RESID 49 (D): C 175.417 175.417 176.369 -0.952 RESID 49 (D): CA 55.131 55.131 55.703 -0.572 RESID 49 (D): CB 40.784 40.784 42.101 -1.317 RESID 49 (D): H 8.314 8.314 7.714 0.600 RESID 50 (N): N 115.136 115.136 115.043 0.093 RESID 50 (N): HA 4.724 4.724 4.882 -0.158 RESID 50 (N): CA 53.047 53.047 51.882 1.165 RESID 50 (N): CB 39.933 39.933 40.988 -1.055 RESID 50 (N): H 7.794 7.794 8.074 -0.280 RESID 51 (G): C 174.359 174.359 173.747 0.612 RESID 51 (G): CA 45.950 45.950 44.950 1.000 RESID 52 (K): N 122.683 122.683 121.288 1.395 RESID 52 (K): HA 4.561 4.561 4.923 -0.362 RESID 52 (K): CA 54.153 54.153 52.987 1.166 RESID 52 (K): CB 32.278 32.278 32.805 -0.527 RESID 52 (K): H 8.035 8.035 8.076 -0.041 RESID 53 (P): HA 5.083 5.083 5.279 -0.196 RESID 53 (P): C 175.345 175.345 176.064 -0.719 RESID 53 (P): CA 62.405 62.405 62.743 -0.338 RESID 53 (P): CB 33.069 33.069 32.648 0.421 RESID 54 (L): N 118.103 118.103 121.907 -3.804 RESID 54 (L): HA 4.970 4.970 5.218 -0.248 RESID 54 (L): C 174.383 174.383 175.452 -1.069 RESID 54 (L): CA 54.011 54.011 53.957 0.054 RESID 54 (L): CB 47.981 47.981 47.514 0.467 RESID 54 (L): H 8.138 8.138 8.906 -0.768 RESID 55 (V): N 124.786 124.786 120.796 3.990 RESID 55 (V): HA 4.407 4.407 4.456 -0.049 RESID 55 (V): C 173.469 173.469 174.064 -0.595 RESID 55 (V): CA 61.163 61.163 61.578 -0.415 RESID 55 (V): CB 32.868 32.868 34.393 -1.525 RESID 55 (V): H 8.877 8.877 8.419 0.458 RESID 56 (V): N 126.202 126.202 127.759 -1.557 RESID 56 (V): HA 4.705 4.705 4.747 -0.042 RESID 56 (V): C 174.143 174.143 175.324 -1.181 RESID 56 (V): CA 59.298 59.298 61.272 -1.974 RESID 56 (V): CB 33.676 33.676 32.065 1.611 RESID 56 (V): H 8.912 8.912 8.574 0.338 RESID 57 (F): N 125.409 125.409 128.647 -3.238 RESID 57 (F): HA 4.838 4.838 4.664 0.174 RESID 57 (F): C 175.225 175.225 175.740 -0.515 RESID 57 (F): CA 57.230 57.230 57.578 -0.348 RESID 57 (F): CB 39.979 39.979 39.538 0.440 RESID 57 (F): H 8.909 8.909 9.063 -0.154 RESID 58 (V): N 124.333 124.333 125.814 -1.481 RESID 58 (V): HA 4.234 4.234 4.147 0.087 RESID 58 (V): C 174.046 174.046 175.213 -1.167 RESID 58 (V): CA 62.284 62.284 62.336 -0.052 RESID 58 (V): CB 32.350 32.350 29.573 2.777 RESID 58 (V): H 8.847 8.847 8.094 0.753 RESID 59 (N): N 125.862 125.862 125.671 0.191 RESID 59 (N): HA 4.916 4.916 4.738 0.178 RESID 59 (N): C 174.816 174.816 175.325 -0.509 RESID 59 (N): CA 52.167 52.167 52.380 -0.213 RESID 59 (N): CB 38.342 38.342 39.579 -1.237 RESID 59 (N): H 8.551 8.551 7.985 0.566 RESID 60 (G): N 111.646 111.646 113.386 -1.740 RESID 60 (G): C 174.070 174.070 172.746 1.324 RESID 60 (G): CA 45.539 45.539 45.437 0.102 RESID 60 (G): H 8.624 8.624 8.793 -0.169 RESID 61 (A): N 121.558 121.558 121.021 0.537 RESID 61 (A): HA 4.281 4.281 4.738 -0.457 RESID 61 (A): C 176.772 176.772 175.530 1.242 RESID 61 (A): CA 52.307 52.307 51.283 1.024 RESID 61 (A): CB 18.467 18.467 22.172 -3.705 RESID 61 (A): H 7.241 7.241 7.595 -0.354 RESID 62 (S): N 117.883 117.883 115.101 2.782 RESID 62 (S): HA 4.559 4.559 4.712 -0.153 RESID 62 (S): CA 56.879 56.879 56.804 0.075 RESID 62 (S): CB 65.213 65.213 64.560 0.653 RESID 62 (S): H 8.926 8.926 8.485 0.441 RESID 63 (Q): HA 3.939 3.939 4.150 -0.211 RESID 63 (Q): CA 58.673 58.673 58.887 -0.214 RESID 63 (Q): CB 28.029 28.029 28.390 -0.361 RESID 64 (N): HA 4.485 4.485 4.401 0.084 RESID 64 (N): C 177.028 177.028 177.836 -0.808 RESID 64 (N): CA 56.169 56.169 56.349 -0.180 RESID 64 (N): CB 38.226 38.226 37.531 0.696 RESID 65 (D): N 121.501 121.501 120.623 0.878 RESID 65 (D): HA 4.360 4.360 4.692 -0.332 RESID 65 (D): C 177.773 177.773 178.614 -0.841 RESID 65 (D): CA 57.536 57.536 57.146 0.390 RESID 65 (D): CB 40.276 40.276 40.713 -0.437 RESID 65 (D): H 7.817 7.817 7.585 0.232 RESID 66 (V): N 120.142 120.142 120.118 0.024 RESID 66 (V): HA 3.356 3.356 3.546 -0.190 RESID 66 (V): C 177.749 177.749 177.678 0.071 RESID 66 (V): CA 66.871 66.871 67.037 -0.166 RESID 66 (V): CB 31.330 31.330 31.521 -0.191 RESID 66 (V): H 7.815 7.815 7.782 0.033 RESID 67 (N): N 119.575 119.575 118.047 1.528 RESID 67 (N): HA 4.419 4.419 4.431 -0.012 RESID 67 (N): C 177.413 177.413 177.891 -0.478 RESID 67 (N): CA 56.299 56.299 56.261 0.038 RESID 67 (N): CB 37.746 37.746 37.960 -0.214 RESID 67 (N): H 8.359 8.359 8.410 -0.051 RESID 68 (E): N 121.218 121.218 120.346 0.872 RESID 68 (E): HA 4.134 4.134 4.001 0.133 RESID 68 (E): C 178.519 178.519 178.794 -0.275 RESID 68 (E): CA 59.631 59.631 59.159 0.472 RESID 68 (E): CB 28.972 28.972 29.364 -0.392 RESID 68 (E): H 8.348 8.348 7.585 0.763 RESID 69 (F): N 119.235 119.235 121.854 -2.619 RESID 69 (F): HA 3.764 3.764 3.963 -0.199 RESID 69 (F): C 175.946 175.946 176.850 -0.904 RESID 69 (F): CA 61.755 61.755 62.159 -0.404 RESID 69 (F): CB 38.206 38.206 39.124 -0.918 RESID 69 (F): H 8.206 8.206 7.903 0.303 RESID 70 (Q): N 116.573 116.573 117.500 -0.927 RESID 70 (Q): HA 3.292 3.292 2.896 0.396 RESID 70 (Q): C 177.941 177.941 178.385 -0.444 RESID 70 (Q): CA 59.438 59.438 58.966 0.472 RESID 70 (Q): CB 28.909 28.909 28.345 0.564 RESID 70 (Q): H 8.045 8.045 7.943 0.102 RESID 71 (N): N 118.046 118.046 117.706 0.340 RESID 71 (N): HA 4.414 4.414 4.294 0.120 RESID 71 (N): C 178.206 178.206 177.461 0.745 RESID 71 (N): CA 55.980 55.980 56.767 -0.787 RESID 71 (N): CB 38.176 38.176 38.542 -0.366 RESID 71 (N): H 8.305 8.305 8.287 0.018 RESID 72 (E): N 121.444 121.444 119.077 2.367 RESID 72 (E): HA 4.019 4.019 4.028 -0.009 RESID 72 (E): C 178.086 178.086 178.640 -0.554 RESID 72 (E): CA 58.742 58.742 58.380 0.362 RESID 72 (E): CB 28.947 28.947 29.028 -0.081 RESID 72 (E): H 8.488 8.488 7.651 0.837 RESID 73 (A): N 121.841 121.841 121.989 -0.148 RESID 73 (A): HA 3.644 3.644 3.848 -0.204 RESID 73 (A): C 179.576 179.576 179.484 0.092 RESID 73 (A): CA 55.743 55.743 55.069 0.674 RESID 73 (A): CB 17.209 17.209 17.927 -0.718 RESID 73 (A): H 8.524 8.524 7.851 0.673 RESID 74 (K): N 116.743 116.743 117.788 -1.045 RESID 74 (K): HA 4.202 4.202 4.093 0.109 RESID 74 (K): C 180.000 180.000 178.728 1.272 RESID 74 (K): CA 59.147 59.147 58.790 0.357 RESID 74 (K): CB 32.437 32.437 32.317 0.120 RESID 74 (K): H 7.756 7.756 7.553 0.203 RESID 75 (K): N 120.312 120.312 117.096 3.216 RESID 75 (K): HA 4.004 4.004 4.213 -0.209 RESID 75 (K): C 178.326 178.326 177.882 0.444 RESID 75 (K): CA 59.178 59.178 58.344 0.834 RESID 75 (K): CB 32.306 32.306 32.348 -0.042 RESID 75 (K): H 7.697 7.697 7.719 -0.022 RESID 76 (E): N 114.648 114.648 117.441 -2.793 RESID 76 (E): HA 4.469 4.469 4.354 0.115 RESID 76 (E): C 176.331 176.331 176.853 -0.522 RESID 76 (E): CA 55.132 55.132 55.466 -0.334 RESID 76 (E): CB 29.889 29.889 29.932 -0.043 RESID 76 (E): H 7.865 7.865 7.623 0.242 RESID 77 (G): N 108.984 108.984 108.289 0.695 RESID 77 (G): C 174.672 174.672 173.300 1.372 RESID 77 (G): CA 46.469 46.469 45.324 1.145 RESID 77 (G): H 7.799 7.799 7.775 0.024 RESID 78 (V): N 122.181 122.181 119.360 2.821 RESID 78 (V): HA 4.100 4.100 4.362 -0.262 RESID 78 (V): C 175.249 175.249 175.606 -0.357 RESID 78 (V): CA 61.784 61.784 60.319 1.465 RESID 78 (V): CB 33.569 33.569 32.820 0.749 RESID 78 (V): H 8.365 8.365 7.886 0.479 RESID 79 (S): N 123.710 123.710 125.475 -1.765 RESID 79 (S): HA 4.514 4.514 4.505 0.009 RESID 79 (S): C 172.844 172.844 173.392 -0.548 RESID 79 (S): CA 58.149 58.149 57.955 0.195 RESID 79 (S): CB 63.880 63.880 62.254 1.626 RESID 79 (S): H 8.648 8.648 8.585 0.063 RESID 80 (Y): N 119.009 119.009 123.734 -4.725 RESID 80 (Y): HA 5.876 5.876 5.624 0.252 RESID 80 (Y): C 172.772 172.772 175.258 -2.486 RESID 80 (Y): CA 55.520 55.520 54.530 0.990 RESID 80 (Y): CB 41.612 41.612 40.573 1.039 RESID 80 (Y): H 7.969 7.969 7.959 0.010 RESID 81 (D): N 120.595 120.595 124.383 -3.788 RESID 81 (D): HA 4.916 4.916 4.870 0.046 RESID 81 (D): C 173.998 173.998 175.161 -1.163 RESID 81 (D): CA 52.537 52.537 52.647 -0.110 RESID 81 (D): CB 44.729 44.729 42.940 1.789 RESID 81 (D): H 8.564 8.564 8.817 -0.253 RESID 82 (V): N 121.048 121.048 126.008 -4.960 RESID 82 (V): HA 4.815 4.815 4.076 0.739 RESID 82 (V): C 174.527 174.527 175.010 -0.483 RESID 82 (V): CA 61.454 61.454 62.049 -0.595 RESID 82 (V): CB 34.085 34.085 31.232 2.853 RESID 82 (V): H 8.632 8.632 8.616 0.016 RESID 83 (L): N 131.572 131.572 130.371 1.201 RESID 83 (L): HA 4.621 4.621 4.723 -0.102 RESID 83 (L): C 172.484 172.484 174.536 -2.052 RESID 83 (L): CA 53.568 53.568 53.632 -0.064 RESID 83 (L): CB 44.551 44.551 45.116 -0.565 RESID 83 (L): H 9.160 9.160 8.792 0.368 RESID 84 (K): N 126.882 126.882 123.561 3.321 RESID 84 (K): HA 5.431 5.431 5.098 0.333 RESID 84 (K): C 175.609 175.609 175.232 0.377 RESID 84 (K): CA 54.252 54.252 54.950 -0.698 RESID 84 (K): CB 34.035 34.035 34.462 -0.427 RESID 84 (K): H 8.618 8.618 8.476 0.142 RESID 85 (S): N 116.290 116.290 118.558 -2.268 RESID 85 (S): HA 4.697 4.697 4.757 -0.060 RESID 85 (S): C 174.046 174.046 172.837 1.209 RESID 85 (S): CA 57.502 57.502 57.722 -0.220 RESID 85 (S): CB 64.030 64.030 66.103 -2.073 RESID 85 (S): H 7.909 7.909 8.473 -0.564 RESID 86 (T): N 115.497 115.497 114.863 0.634 RESID 86 (T): HA 4.349 4.349 4.661 -0.312 RESID 86 (T): C 172.147 172.147 173.881 -1.734 RESID 86 (T): CA 61.225 61.225 61.216 0.009 RESID 86 (T): CB 68.857 68.857 67.787 1.070 RESID 86 (T): H 8.782 8.782 8.449 0.333 RESID 87 (D): N 124.446 124.446 124.933 -0.487 RESID 87 (D): HA 5.172 5.172 4.963 0.209 RESID 87 (D): CA 50.526 50.526 53.076 -2.550 RESID 87 (D): CB 42.355 42.355 44.103 -1.748 RESID 87 (D): H 8.731 8.731 7.990 0.741 RESID 88 (P): HA 4.082 4.082 4.439 -0.357 RESID 88 (P): C 178.759 178.759 177.100 1.659 RESID 88 (P): CA 64.996 64.996 64.610 0.386 RESID 88 (P): CB 32.253 32.253 32.705 -0.452 RESID 89 (E): N 119.745 119.745 118.227 1.518 RESID 89 (E): HA 4.168 4.168 4.156 0.012 RESID 89 (E): C 178.446 178.446 178.675 -0.229 RESID 89 (E): CA 58.996 58.996 58.755 0.241 RESID 89 (E): CB 28.433 28.433 28.899 -0.466 RESID 89 (E): H 8.098 8.098 8.043 0.055 RESID 90 (E): N 122.691 122.691 121.727 0.964 RESID 90 (E): HA 4.051 4.051 4.181 -0.130 RESID 90 (E): C 178.711 178.711 178.877 -0.166 RESID 90 (E): CA 59.006 59.006 58.888 0.118 RESID 90 (E): CB 29.674 29.674 29.877 -0.203 RESID 90 (E): H 7.385 7.385 8.204 -0.819 RESID 91 (L): N 116.573 116.573 118.477 -1.904 RESID 91 (L): HA 3.869 3.869 4.016 -0.147 RESID 91 (L): C 177.845 177.845 179.069 -1.224 RESID 91 (L): CA 58.367 58.367 57.991 0.376 RESID 91 (L): CB 43.623 43.623 41.815 1.808 RESID 91 (L): H 8.193 8.193 7.990 0.203 RESID 92 (T): N 114.081 114.081 114.999 -0.918 RESID 92 (T): HA 3.730 3.730 4.024 -0.294 RESID 92 (T): C 178.158 178.158 176.374 1.784 RESID 92 (T): CA 67.738 67.738 67.293 0.445 RESID 92 (T): CB 68.875 68.875 68.703 0.172 RESID 92 (T): H 8.049 8.049 7.678 0.371 RESID 93 (Q): N 120.734 120.734 120.022 0.712 RESID 93 (Q): HA 4.023 4.023 3.999 0.024 RESID 93 (Q): C 178.374 178.374 178.232 0.142 RESID 93 (Q): CA 59.177 59.177 58.844 0.332 RESID 93 (Q): CB 27.867 27.867 28.120 -0.253 RESID 93 (Q): H 8.193 8.193 7.816 0.377 RESID 94 (R): N 118.386 118.386 120.325 -1.939 RESID 94 (R): HA 4.143 4.143 4.181 -0.038 RESID 94 (R): C 179.985 179.985 178.931 1.054 RESID 94 (R): CA 57.787 57.787 58.185 -0.399 RESID 94 (R): CB 29.483 29.483 29.599 -0.116 RESID 94 (R): H 8.438 8.438 8.281 0.157 RESID 95 (V): N 121.388 121.388 119.502 1.886 RESID 95 (V): HA 3.359 3.359 3.687 -0.328 RESID 95 (V): C 176.547 176.547 177.870 -1.323 RESID 95 (V): CA 67.427 67.427 66.547 0.880 RESID 95 (V): CB 31.740 31.740 31.117 0.623 RESID 95 (V): H 8.262 8.262 8.061 0.201 RESID 96 (R): N 118.714 118.714 118.791 -0.077 RESID 96 (R): HA 4.012 4.012 3.926 0.086 RESID 96 (R): C 179.144 179.144 178.347 0.797 RESID 96 (R): CA 59.666 59.666 58.986 0.680 RESID 96 (R): CB 30.177 30.177 29.634 0.542 RESID 96 (R): H 7.930 7.930 8.043 -0.113 RESID 97 (E): N 118.159 118.159 119.725 -1.566 RESID 97 (E): HA 3.998 3.998 4.057 -0.059 RESID 97 (E): C 178.519 178.519 178.765 -0.246 RESID 97 (E): CA 59.064 59.064 58.493 0.571 RESID 97 (E): CB 29.591 29.591 29.059 0.532 RESID 97 (E): H 8.258 8.258 8.249 0.009 RESID 98 (F): N 121.048 121.048 122.558 -1.510 RESID 98 (F): HA 4.153 4.153 4.298 -0.145 RESID 98 (F): C 177.148 177.148 177.374 -0.226 RESID 98 (F): CA 61.212 61.212 61.499 -0.287 RESID 98 (F): CB 39.860 39.860 39.582 0.278 RESID 98 (F): H 8.152 8.152 7.979 0.173 RESID 99 (L): N 117.083 117.083 116.892 0.191 RESID 99 (L): HA 3.754 3.754 3.821 -0.067 RESID 99 (L): C 178.470 178.470 178.228 0.242 RESID 99 (L): CA 56.290 56.290 57.136 -0.846 RESID 99 (L): CB 41.003 41.003 41.361 -0.358 RESID 99 (L): H 7.980 7.980 8.013 -0.033 RESID 100 (K): N 120.538 120.538 116.026 4.512 RESID 100 (K): HA 4.127 4.127 4.138 -0.011 RESID 100 (K): C 178.519 178.519 178.072 0.447 RESID 100 (K): CA 59.128 59.128 58.348 0.780 RESID 100 (K): CB 32.034 32.034 32.468 -0.434 RESID 100 (K): H 7.884 7.884 7.404 0.480 RESID 101 (T): N 111.476 111.476 111.527 -0.051 RESID 101 (T): HA 4.186 4.186 4.324 -0.138 RESID 101 (T): C 175.297 175.297 175.747 -0.450 RESID 101 (T): CA 63.285 63.285 63.866 -0.581 RESID 101 (T): CB 69.257 69.257 70.218 -0.961 RESID 101 (T): H 7.854 7.854 7.666 0.188 RESID 102 (A): N 124.390 124.390 124.816 -0.426 RESID 102 (A): HA 4.045 4.045 4.350 -0.305 RESID 102 (A): C 178.014 178.014 177.686 0.328 RESID 102 (A): CA 53.472 53.472 51.902 1.570 RESID 102 (A): CB 18.606 18.606 18.454 0.152 RESID 102 (A): H 7.873 7.873 7.586 0.287 RESID 103 (G): N 105.868 105.868 107.601 -1.733 RESID 103 (G): C 174.143 174.143 174.936 -0.793 RESID 103 (G): CA 45.564 45.564 44.712 0.852 RESID 103 (G): H 7.980 7.980 7.511 0.469 RESID 104 (S): N 115.271 115.271 115.139 0.132 RESID 104 (S): HA 4.430 4.430 4.533 -0.103 RESID 104 (S): C 174.575 174.575 174.852 -0.277 RESID 104 (S): CA 58.755 58.755 57.348 1.407 RESID 104 (S): CB 63.523 63.523 62.924 0.599 RESID 104 (S): H 7.941 7.941 8.460 -0.519 RESID 105 (L): N 123.200 123.200 123.778 -0.578 RESID 105 (L): HA 4.340 4.340 4.306 0.034 RESID 105 (L): C 177.172 177.172 176.671 0.501 RESID 105 (L): CA 54.975 54.975 54.982 -0.007 RESID 105 (L): CB 42.065 42.065 42.363 -0.298 RESID 105 (L): H 8.194 8.194 7.589 0.605 RESID 106 (E): N 120.595 120.595 122.679 -2.084 RESID 106 (E): HA 4.187 4.187 4.034 0.153 RESID 106 (E): C 173.974 173.974 176.635 -2.661 RESID 106 (E): CA 56.702 56.702 56.653 0.049 RESID 106 (E): CB 30.185 30.185 28.920 1.265 RESID 106 (E): H 8.248 8.248 8.676 -0.428 RESID 107 (H): N 125.693 125.693 125.421 0.272 RESID 107 (H): HA 4.396 4.396 4.633 -0.237 RESID 107 (H): CA 57.441 57.441 55.385 2.056 RESID 107 (H): CB 30.442 30.442 27.800 2.642 RESID 107 (H): H 7.963 7.963 8.417 -0.454 N HA C CA CB H RESID 3 (K): 0.560 -0.419 -0.884 0.318 -0.555 0.560 RESID 4 (V): -4.475 0.501 0.050 -0.914 0.190 -0.825 RESID 5 (L): 2.866 -0.120 -1.339 -0.212 -1.615 0.031 RESID 6 (L): -0.388 0.133 -0.958 -0.027 1.045 -0.054 RESID 7 (V): -2.088 0.559 -0.697 -0.285 2.075 0.466 RESID 8 (I): -1.589 0.207 -0.201 -0.724 0.666 0.274 RESID 9 (S): 0.029 0.241 1.305 -0.864 0.165 0.102 RESID 10 (T): -2.402 0.061 0.013 -1.500 -0.168 -0.557 RESID 11 (D): -0.792 0.041 ----- -0.390 -0.057 0.203 RESID 12 (T): ----- -0.108 0.338 -0.610 -0.331 ----- RESID 13 (N): 0.734 0.032 0.643 -0.297 -0.076 0.805 RESID 14 (I): -0.201 0.006 -0.723 0.393 0.271 0.232 RESID 15 (I): -1.833 -0.052 -1.348 -2.669 -0.648 -0.228 RESID 16 (S): -0.783 -0.007 -0.309 -0.383 -0.207 -0.000 RESID 17 (S): -2.547 0.050 0.581 -0.313 0.146 -0.134 RESID 18 (V): 0.095 -0.240 -0.002 0.458 0.636 0.357 RESID 19 (Q): 0.142 0.235 -0.220 0.218 0.131 0.329 RESID 20 (E): 0.290 0.276 0.026 -0.121 -0.138 0.075 RESID 21 (R): -1.501 0.154 0.423 -0.618 -0.447 -0.070 RESID 22 (A): 1.435 0.110 -1.110 0.127 -0.608 0.221 RESID 23 (K): -1.208 0.053 -1.444 -0.720 -0.166 0.324 RESID 24 (H): 0.787 -0.142 ----- 0.406 0.518 -0.103 RESID 25 (N): ----- 0.071 -0.818 -0.638 1.451 ----- RESID 26 (Y): 0.218 0.064 ----- 0.823 0.227 0.297 RESID 27 (P): ----- -0.186 0.410 0.253 2.022 ----- RESID 28 (G): 1.021 ----- ----- 1.314 ----- 0.670 RESID 29 (R): ----- 0.508 ----- -1.946 0.389 ----- RESID 30 (Y): ----- 0.402 -3.057 3.012 0.762 ----- RESID 31 (I): 1.586 0.478 0.222 -0.984 1.716 0.477 RESID 32 (R): -2.326 0.089 0.135 -0.329 0.372 0.073 RESID 33 (T): -0.513 -0.077 -0.355 0.846 -1.178 0.317 RESID 34 (A): -1.199 0.099 -0.448 -0.823 -1.157 -0.006 RESID 35 (T): -0.770 -0.158 -1.254 0.370 1.059 1.661 RESID 36 (S): -1.695 -0.121 0.019 -0.031 0.447 -0.114 RESID 37 (S): -1.399 -0.128 0.057 -0.226 -0.517 0.231 RESID 38 (Q): 0.018 -0.103 -0.551 -0.518 0.027 -0.244 RESID 39 (D): -1.665 -0.006 -0.387 0.077 0.834 -0.347 RESID 40 (I): -3.052 -0.124 -1.102 -1.487 -1.507 -0.323 RESID 41 (R): 1.389 -0.127 0.459 0.633 -0.613 -0.277 RESID 42 (D): -0.256 -0.050 0.852 0.321 -0.104 0.561 RESID 43 (I): 2.142 -0.169 -1.797 0.204 -0.122 0.892 RESID 44 (I): 0.449 0.088 0.037 -0.757 -0.969 0.390 RESID 45 (K): -0.275 0.118 -0.256 -0.493 -0.062 -0.041 RESID 46 (S): -0.886 0.090 -0.753 -0.572 0.363 0.215 RESID 47 (M): 0.247 0.295 -0.247 -0.128 1.065 -0.199 RESID 48 (K): 2.370 -0.133 -1.172 -0.693 0.093 0.138 RESID 49 (D): -0.475 0.021 -0.952 -0.572 -1.317 0.600 RESID 50 (N): 0.093 -0.158 ----- 1.165 -1.055 -0.280 RESID 51 (G): ----- ----- 0.612 1.000 ----- ----- RESID 52 (K): 1.395 -0.362 ----- 1.166 -0.527 -0.041 RESID 53 (P): ----- -0.196 -0.719 -0.338 0.421 ----- RESID 54 (L): -3.804 -0.248 -1.069 0.054 0.467 -0.768 RESID 55 (V): 3.990 -0.049 -0.595 -0.415 -1.525 0.458 RESID 56 (V): -1.557 -0.042 -1.181 -1.974 1.611 0.338 RESID 57 (F): -3.238 0.174 -0.515 -0.348 0.440 -0.154 RESID 58 (V): -1.481 0.087 -1.167 -0.052 2.777 0.753 RESID 59 (N): 0.191 0.178 -0.509 -0.213 -1.237 0.566 RESID 60 (G): -1.740 ----- 1.324 0.102 ----- -0.169 RESID 61 (A): 0.537 -0.457 1.242 1.024 -3.705 -0.354 RESID 62 (S): 2.782 -0.153 ----- 0.075 0.653 0.441 RESID 63 (Q): ----- -0.211 ----- -0.214 -0.361 ----- RESID 64 (N): ----- 0.084 -0.808 -0.180 0.696 ----- RESID 65 (D): 0.878 -0.332 -0.841 0.390 -0.437 0.232 RESID 66 (V): 0.024 -0.190 0.071 -0.166 -0.191 0.033 RESID 67 (N): 1.528 -0.012 -0.478 0.038 -0.214 -0.051 RESID 68 (E): 0.872 0.133 -0.275 0.472 -0.392 0.763 RESID 69 (F): -2.619 -0.199 -0.904 -0.404 -0.918 0.303 RESID 70 (Q): -0.927 0.396 -0.444 0.472 0.564 0.102 RESID 71 (N): 0.340 0.120 0.745 -0.787 -0.366 0.018 RESID 72 (E): 2.367 -0.009 -0.554 0.362 -0.081 0.837 RESID 73 (A): -0.148 -0.204 0.092 0.674 -0.718 0.673 RESID 74 (K): -1.045 0.109 1.272 0.357 0.120 0.203 RESID 75 (K): 3.216 -0.209 0.444 0.834 -0.042 -0.022 RESID 76 (E): -2.793 0.115 -0.522 -0.334 -0.043 0.242 RESID 77 (G): 0.695 ----- 1.372 1.145 ----- 0.024 RESID 78 (V): 2.821 -0.262 -0.357 1.465 0.749 0.479 RESID 79 (S): -1.765 0.009 -0.548 0.195 1.626 0.063 RESID 80 (Y): -4.725 0.252 -2.486 0.990 1.039 0.010 RESID 81 (D): -3.788 0.046 -1.163 -0.110 1.789 -0.253 RESID 82 (V): -4.960 0.739 -0.483 -0.595 2.853 0.016 RESID 83 (L): 1.201 -0.102 -2.052 -0.064 -0.565 0.368 RESID 84 (K): 3.321 0.333 0.377 -0.698 -0.427 0.142 RESID 85 (S): -2.268 -0.060 1.209 -0.220 -2.073 -0.564 RESID 86 (T): 0.634 -0.312 -1.734 0.009 1.070 0.333 RESID 87 (D): -0.487 0.209 ----- -2.550 -1.748 0.741 RESID 88 (P): ----- -0.357 1.659 0.386 -0.452 ----- RESID 89 (E): 1.518 0.012 -0.229 0.241 -0.466 0.055 RESID 90 (E): 0.964 -0.130 -0.166 0.118 -0.203 -0.819 RESID 91 (L): -1.904 -0.147 -1.224 0.376 1.808 0.203 RESID 92 (T): -0.918 -0.294 1.784 0.445 0.172 0.371 RESID 93 (Q): 0.712 0.024 0.142 0.332 -0.253 0.377 RESID 94 (R): -1.939 -0.038 1.054 -0.399 -0.116 0.157 RESID 95 (V): 1.886 -0.328 -1.323 0.880 0.623 0.201 RESID 96 (R): -0.077 0.086 0.797 0.680 0.542 -0.113 RESID 97 (E): -1.566 -0.059 -0.246 0.571 0.532 0.009 RESID 98 (F): -1.510 -0.145 -0.226 -0.287 0.278 0.173 RESID 99 (L): 0.191 -0.067 0.242 -0.846 -0.358 -0.033 RESID 100 (K): 4.512 -0.011 0.447 0.780 -0.434 0.480 RESID 101 (T): -0.051 -0.138 -0.450 -0.581 -0.961 0.188 RESID 102 (A): -0.426 -0.305 0.328 1.570 0.152 0.287 RESID 103 (G): -1.733 ----- -0.793 0.852 ----- 0.469 RESID 104 (S): 0.132 -0.103 -0.277 1.407 0.599 -0.519 RESID 105 (L): -0.578 0.034 0.501 -0.007 -0.298 0.605 RESID 106 (E): -2.084 0.153 -2.661 0.049 1.265 -0.428 RESID 107 (H): 0.272 -0.237 ----- 2.056 2.642 -0.454 DATA CS_STAT_INFO N RMS: 1.881 ppm Count: 95 Average Difference: 0.326 +/- 1.862 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 100 Average Difference: 0.003 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 95 Average Difference: 0.323 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 0.854 ppm Count: 106 Average Difference: 0.015 +/- 0.858 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 100 Average Difference: -0.094 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 95 Average Difference: -0.144 +/- 0.400 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.801 -2.794 RESID 2 (G): CA 43.762 43.762 44.928 -1.166 RESID 3 (K): N 121.714 121.714 120.182 1.532 RESID 3 (K): HA 4.759 4.759 5.115 -0.356 RESID 3 (K): C 174.575 174.575 175.405 -0.830 RESID 3 (K): CA 55.894 55.894 55.715 0.180 RESID 3 (K): CB 34.690 34.690 36.187 -1.497 RESID 3 (K): H 8.349 8.349 8.020 0.329 RESID 4 (V): N 120.652 120.652 126.298 -5.646 RESID 4 (V): HA 5.313 5.313 4.450 0.863 RESID 4 (V): C 174.119 174.119 174.280 -0.161 RESID 4 (V): CA 60.007 60.007 61.648 -1.641 RESID 4 (V): CB 35.415 35.415 33.748 1.667 RESID 4 (V): H 8.213 8.213 8.976 -0.763 RESID 5 (L): N 129.714 129.714 127.099 2.615 RESID 5 (L): HA 4.475 4.475 4.646 -0.171 RESID 5 (L): C 173.133 173.133 174.836 -1.703 RESID 5 (L): CA 52.661 52.661 52.724 -0.063 RESID 5 (L): CB 41.799 41.799 42.684 -0.884 RESID 5 (L): H 8.400 8.400 8.237 0.163 RESID 6 (L): N 129.544 129.544 130.363 -0.819 RESID 6 (L): HA 4.557 4.557 4.488 0.069 RESID 6 (L): C 173.758 173.758 175.054 -1.296 RESID 6 (L): CA 53.528 53.528 53.621 -0.093 RESID 6 (L): CB 43.517 43.517 42.141 1.376 RESID 6 (L): H 8.854 8.854 8.751 0.103 RESID 7 (V): N 126.599 126.599 128.482 -1.883 RESID 7 (V): HA 4.495 4.495 4.102 0.393 RESID 7 (V): C 174.022 174.022 174.899 -0.877 RESID 7 (V): CA 61.676 61.676 62.320 -0.644 RESID 7 (V): CB 32.228 32.228 30.942 1.286 RESID 7 (V): H 8.931 8.931 8.376 0.555 RESID 8 (I): N 126.316 126.316 128.120 -1.804 RESID 8 (I): HA 4.558 4.558 4.444 0.114 RESID 8 (I): C 174.575 174.575 174.903 -0.328 RESID 8 (I): CA 59.755 59.755 60.188 -0.433 RESID 8 (I): CB 41.057 41.057 40.724 0.333 RESID 8 (I): H 8.846 8.846 8.669 0.177 RESID 9 (S): N 117.819 117.819 119.550 -1.731 RESID 9 (S): HA 4.823 4.823 4.701 0.122 RESID 9 (S): C 175.176 175.176 174.520 0.656 RESID 9 (S): CA 56.959 56.959 56.665 0.294 RESID 9 (S): CB 65.618 65.618 65.750 -0.132 RESID 9 (S): H 8.537 8.537 8.433 0.104 RESID 10 (T): N 114.455 114.455 116.834 -2.379 RESID 10 (T): HA 4.326 4.326 4.209 0.117 RESID 10 (T): C 173.710 173.710 174.289 -0.579 RESID 10 (T): CA 62.303 62.303 64.304 -2.001 RESID 10 (T): CB 68.721 68.721 68.908 -0.187 RESID 10 (T): H 7.930 7.930 8.486 -0.556 RESID 11 (D): N 120.935 120.935 123.420 -2.485 RESID 11 (D): HA 4.965 4.965 4.902 0.063 RESID 11 (D): CA 52.772 52.772 53.724 -0.952 RESID 11 (D): CB 42.329 42.329 41.070 1.259 RESID 11 (D): H 7.713 7.713 7.665 0.048 RESID 12 (T): HA 4.003 4.003 4.050 -0.047 RESID 12 (T): C 176.141 176.141 175.340 0.801 RESID 12 (T): CA 64.742 64.742 65.895 -1.153 RESID 12 (T): CB 68.620 68.620 69.156 -0.536 RESID 13 (N): N 121.260 121.260 119.320 1.940 RESID 13 (N): HA 4.547 4.547 4.498 0.049 RESID 13 (N): C 177.821 177.821 176.765 1.056 RESID 13 (N): CA 56.017 56.017 56.227 -0.210 RESID 13 (N): CB 38.150 38.150 37.505 0.645 RESID 13 (N): H 8.618 8.618 8.554 0.064 RESID 14 (I): N 120.595 120.595 120.624 -0.029 RESID 14 (I): HA 3.924 3.924 3.883 0.041 RESID 14 (I): C 177.533 177.533 177.739 -0.206 RESID 14 (I): CA 63.172 63.172 62.757 0.415 RESID 14 (I): CB 37.182 37.182 37.287 -0.105 RESID 14 (I): H 7.728 7.728 7.524 0.204 RESID 15 (I): N 118.896 118.896 120.032 -1.136 RESID 15 (I): HA 3.612 3.612 3.690 -0.078 RESID 15 (I): C 177.052 177.052 178.205 -1.153 RESID 15 (I): CA 63.429 63.429 65.986 -2.557 RESID 15 (I): CB 36.900 36.900 37.497 -0.597 RESID 15 (I): H 7.452 7.452 7.827 -0.375 RESID 16 (S): N 114.833 114.833 115.431 -0.598 RESID 16 (S): HA 4.057 4.057 3.966 0.091 RESID 16 (S): C 176.427 176.427 176.711 -0.284 RESID 16 (S): CA 61.598 61.598 61.951 -0.353 RESID 16 (S): CB 62.681 62.681 62.834 -0.153 RESID 16 (S): H 7.981 7.981 7.954 0.027 RESID 17 (S): N 116.552 116.552 117.858 -1.306 RESID 17 (S): HA 4.250 4.250 4.174 0.076 RESID 17 (S): C 176.908 176.908 176.860 0.048 RESID 17 (S): CA 61.301 61.301 61.652 -0.351 RESID 17 (S): CB 62.948 62.948 62.761 0.187 RESID 17 (S): H 7.732 7.732 7.736 -0.004 RESID 18 (V): N 121.898 121.898 121.823 0.075 RESID 18 (V): HA 3.671 3.671 3.863 -0.192 RESID 18 (V): C 178.014 178.014 177.974 0.040 RESID 18 (V): CA 66.150 66.150 65.786 0.364 RESID 18 (V): CB 31.615 31.615 30.962 0.652 RESID 18 (V): H 8.115 8.115 8.152 -0.037 RESID 19 (Q): N 120.652 120.652 119.994 0.658 RESID 19 (Q): HA 3.250 3.250 3.137 0.113 RESID 19 (Q): C 177.581 177.581 177.964 -0.383 RESID 19 (Q): CA 59.410 59.410 59.042 0.368 RESID 19 (Q): CB 28.150 28.150 28.013 0.137 RESID 19 (Q): H 8.293 8.293 7.904 0.389 RESID 20 (E): N 118.756 118.756 118.449 0.307 RESID 20 (E): HA 3.927 3.927 3.888 0.039 RESID 20 (E): C 178.783 178.783 179.127 -0.344 RESID 20 (E): CA 58.953 58.953 58.703 0.249 RESID 20 (E): CB 29.061 29.061 28.934 0.127 RESID 20 (E): H 7.929 7.929 7.597 0.332 RESID 21 (R): N 118.499 118.499 119.291 -0.792 RESID 21 (R): HA 4.080 4.080 3.899 0.181 RESID 21 (R): C 178.615 178.615 178.735 -0.120 RESID 21 (R): CA 58.730 58.730 59.530 -0.800 RESID 21 (R): CB 29.846 29.846 30.112 -0.266 RESID 21 (R): H 7.664 7.664 7.777 -0.113 RESID 22 (A): N 122.068 122.068 121.306 0.762 RESID 22 (A): HA 4.389 4.389 4.286 0.103 RESID 22 (A): C 178.903 178.903 179.671 -0.768 RESID 22 (A): CA 55.271 55.271 55.317 -0.046 RESID 22 (A): CB 17.817 17.817 18.631 -0.814 RESID 22 (A): H 8.276 8.276 8.225 0.051 RESID 23 (K): N 116.347 116.347 116.406 -0.059 RESID 23 (K): HA 4.172 4.172 4.242 -0.070 RESID 23 (K): C 177.773 177.773 178.555 -0.782 RESID 23 (K): CA 58.686 58.686 59.044 -0.358 RESID 23 (K): CB 32.287 32.287 32.758 -0.471 RESID 23 (K): H 8.156 8.156 7.994 0.163 RESID 24 (H): N 116.403 116.403 114.511 1.892 RESID 24 (H): HA 4.420 4.420 4.584 -0.164 RESID 24 (H): CA 57.931 57.931 57.561 0.370 RESID 24 (H): CB 30.724 30.724 30.485 0.239 RESID 24 (H): H 7.588 7.588 7.912 -0.324 RESID 25 (N): HA 4.568 4.568 4.625 -0.057 RESID 25 (N): C 173.902 173.902 174.712 -0.810 RESID 25 (N): CA 54.153 54.153 54.556 -0.404 RESID 25 (N): CB 41.028 41.028 40.200 0.828 RESID 26 (Y): N 118.565 118.565 119.669 -1.104 RESID 26 (Y): HA 4.996 4.996 4.954 0.042 RESID 26 (Y): CA 55.793 55.793 55.097 0.695 RESID 26 (Y): CB 39.387 39.387 38.863 0.524 RESID 26 (Y): H 8.039 8.039 7.853 0.186 RESID 27 (P): HA 4.442 4.442 4.598 -0.156 RESID 27 (P): C 177.193 177.193 177.035 0.158 RESID 27 (P): CA 62.903 62.903 62.932 -0.029 RESID 27 (P): CB 32.278 32.278 31.010 1.268 RESID 28 (G): N 110.089 110.089 108.423 1.666 RESID 28 (G): CA 46.992 46.992 45.816 1.177 RESID 28 (G): H 8.567 8.567 7.556 1.011 RESID 29 (R): HA 4.227 4.227 3.658 0.569 RESID 29 (R): CA 56.887 56.887 59.115 -2.228 RESID 29 (R): CB 28.870 28.870 28.468 0.402 RESID 30 (Y): HA 4.716 4.716 4.348 0.368 RESID 30 (Y): C 173.493 173.493 176.534 -3.041 RESID 30 (Y): CA 63.528 63.528 60.198 3.330 RESID 30 (Y): CB 39.452 39.452 38.585 0.867 RESID 31 (I): N 118.868 118.868 118.095 0.773 RESID 31 (I): HA 5.093 5.093 4.585 0.508 RESID 31 (I): C 175.128 175.128 174.741 0.387 RESID 31 (I): CA 59.646 59.646 60.394 -0.748 RESID 31 (I): CB 40.302 40.302 38.399 1.903 RESID 31 (I): H 7.719 7.719 7.278 0.441 RESID 32 (R): N 125.353 125.353 127.723 -2.370 RESID 32 (R): HA 4.916 4.916 4.796 0.120 RESID 32 (R): C 174.431 174.431 174.458 -0.027 RESID 32 (R): CA 53.599 53.599 54.250 -0.651 RESID 32 (R): CB 34.801 34.801 34.382 0.419 RESID 32 (R): H 9.246 9.246 8.995 0.251 RESID 33 (T): N 116.017 116.017 115.391 0.626 RESID 33 (T): HA 5.167 5.167 5.185 -0.018 RESID 33 (T): C 173.325 173.325 173.524 -0.199 RESID 33 (T): CA 61.031 61.031 60.184 0.847 RESID 33 (T): CB 70.351 70.351 71.925 -1.574 RESID 33 (T): H 8.568 8.568 8.199 0.369 RESID 34 (A): N 126.429 126.429 125.582 0.847 RESID 34 (A): HA 4.844 4.844 4.722 0.122 RESID 34 (A): C 175.898 175.898 175.471 0.427 RESID 34 (A): CA 50.522 50.522 51.434 -0.912 RESID 34 (A): CB 19.981 19.981 21.927 -1.946 RESID 34 (A): H 8.729 8.729 8.416 0.313 RESID 35 (T): N 116.630 116.630 116.445 0.185 RESID 35 (T): HA 4.578 4.578 5.119 -0.541 RESID 35 (T): C 173.373 173.373 174.334 -0.961 RESID 35 (T): CA 61.683 61.683 60.876 0.807 RESID 35 (T): CB 70.732 70.732 69.823 0.909 RESID 35 (T): H 10.129 10.129 8.345 1.784 RESID 36 (S): N 113.402 113.402 114.051 -0.649 RESID 36 (S): HA 4.836 4.836 4.804 0.032 RESID 36 (S): C 174.458 174.458 175.019 -0.561 RESID 36 (S): CA 56.524 56.524 57.333 -0.809 RESID 36 (S): CB 66.884 66.884 65.081 1.803 RESID 36 (S): H 7.632 7.632 7.844 -0.212 RESID 37 (S): N 116.371 116.371 115.805 0.566 RESID 37 (S): HA 4.069 4.069 4.195 -0.126 RESID 37 (S): C 176.403 176.403 176.315 0.088 RESID 37 (S): CA 61.535 61.535 62.002 -0.467 RESID 37 (S): CB 62.527 62.527 62.881 -0.354 RESID 37 (S): H 8.898 8.898 8.887 0.011 RESID 38 (Q): N 121.235 121.235 121.065 0.170 RESID 38 (Q): HA 3.878 3.878 4.124 -0.246 RESID 38 (Q): C 177.533 177.533 178.409 -0.876 RESID 38 (Q): CA 58.904 58.904 58.479 0.425 RESID 38 (Q): CB 27.762 27.762 28.038 -0.276 RESID 38 (Q): H 8.360 8.360 7.700 0.660 RESID 39 (D): N 118.782 118.782 120.563 -1.781 RESID 39 (D): HA 4.388 4.388 4.427 -0.039 RESID 39 (D): C 178.158 178.158 178.579 -0.421 RESID 39 (D): CA 57.465 57.465 57.078 0.387 RESID 39 (D): CB 41.077 41.077 40.710 0.367 RESID 39 (D): H 7.819 7.819 7.652 0.167 RESID 40 (I): N 117.989 117.989 121.211 -3.222 RESID 40 (I): HA 3.554 3.554 3.624 -0.070 RESID 40 (I): C 176.908 176.908 177.988 -1.080 RESID 40 (I): CA 64.315 64.315 65.265 -0.950 RESID 40 (I): CB 36.541 36.541 37.904 -1.363 RESID 40 (I): H 7.463 7.463 7.877 -0.414 RESID 41 (R): N 119.009 119.009 118.884 0.125 RESID 41 (R): HA 3.852 3.852 3.910 -0.058 RESID 41 (R): C 178.951 178.951 178.159 0.792 RESID 41 (R): CA 60.212 60.212 59.795 0.416 RESID 41 (R): CB 29.311 29.311 30.121 -0.810 RESID 41 (R): H 7.906 7.906 8.108 -0.202 RESID 42 (D): N 120.482 120.482 119.632 0.850 RESID 42 (D): HA 4.394 4.394 4.474 -0.080 RESID 42 (D): C 179.216 179.216 178.646 0.570 RESID 42 (D): CA 57.542 57.542 57.134 0.408 RESID 42 (D): CB 40.597 40.597 40.660 -0.062 RESID 42 (D): H 8.344 8.344 7.660 0.684 RESID 43 (I): N 122.521 122.521 120.286 2.235 RESID 43 (I): HA 3.524 3.524 3.711 -0.187 RESID 43 (I): C 176.282 176.282 178.029 -1.747 RESID 43 (I): CA 65.488 65.488 65.193 0.295 RESID 43 (I): CB 38.049 38.049 38.095 -0.046 RESID 43 (I): H 8.519 8.519 7.845 0.674 RESID 44 (I): N 120.597 120.597 119.667 0.930 RESID 44 (I): HA 3.554 3.554 3.639 -0.085 RESID 44 (I): C 177.941 177.941 177.715 0.226 RESID 44 (I): CA 64.518 64.518 64.714 -0.196 RESID 44 (I): CB 36.409 36.409 37.343 -0.934 RESID 44 (I): H 8.185 8.185 7.646 0.539 RESID 45 (K): N 118.708 118.708 119.305 -0.597 RESID 45 (K): HA 3.960 3.960 3.976 -0.016 RESID 45 (K): C 178.855 178.855 179.090 -0.235 RESID 45 (K): CA 59.597 59.597 59.529 0.068 RESID 45 (K): CB 32.085 32.085 32.104 -0.019 RESID 45 (K): H 7.923 7.923 7.664 0.259 RESID 46 (S): N 113.741 113.741 115.489 -1.748 RESID 46 (S): HA 4.377 4.377 4.266 0.111 RESID 46 (S): C 175.729 175.729 176.390 -0.661 RESID 46 (S): CA 60.566 60.566 61.124 -0.558 RESID 46 (S): CB 63.479 63.479 63.004 0.475 RESID 46 (S): H 7.921 7.921 7.627 0.294 RESID 47 (M): N 119.745 119.745 117.719 2.026 RESID 47 (M): HA 4.607 4.607 4.441 0.166 RESID 47 (M): C 177.557 177.557 177.119 0.438 RESID 47 (M): CA 55.646 55.646 56.736 -1.090 RESID 47 (M): CB 32.363 32.363 31.602 0.761 RESID 47 (M): H 7.855 7.855 7.863 -0.008 RESID 48 (K): N 120.595 120.595 116.645 3.950 RESID 48 (K): HA 4.077 4.077 4.207 -0.130 RESID 48 (K): C 176.860 176.860 177.903 -1.043 RESID 48 (K): CA 58.000 58.000 57.854 0.146 RESID 48 (K): CB 32.278 32.278 32.628 -0.350 RESID 48 (K): H 7.682 7.682 7.280 0.402 RESID 49 (D): N 118.386 118.386 119.564 -1.178 RESID 49 (D): HA 4.593 4.593 4.513 0.080 RESID 49 (D): C 175.417 175.417 177.685 -2.268 RESID 49 (D): CA 55.131 55.131 56.320 -1.189 RESID 49 (D): CB 40.784 40.784 41.422 -0.638 RESID 49 (D): H 8.314 8.314 7.989 0.325 RESID 50 (N): N 115.136 115.136 115.307 -0.171 RESID 50 (N): HA 4.724 4.724 4.803 -0.079 RESID 50 (N): CA 53.047 53.047 52.987 0.060 RESID 50 (N): CB 39.933 39.933 40.843 -0.910 RESID 50 (N): H 7.794 7.794 8.329 -0.535 RESID 51 (G): C 174.359 174.359 174.265 0.094 RESID 51 (G): CA 45.950 45.950 45.962 -0.012 RESID 52 (K): N 122.683 122.683 118.907 3.776 RESID 52 (K): HA 4.561 4.561 4.199 0.362 RESID 52 (K): CA 54.153 54.153 56.200 -2.047 RESID 52 (K): CB 32.278 32.278 30.224 2.054 RESID 52 (K): H 8.035 8.035 8.206 -0.171 RESID 53 (P): HA 5.083 5.083 4.965 0.118 RESID 53 (P): C 175.345 175.345 175.779 -0.434 RESID 53 (P): CA 62.405 62.405 63.250 -0.845 RESID 53 (P): CB 33.069 33.069 31.949 1.120 RESID 54 (L): N 118.103 118.103 125.031 -6.928 RESID 54 (L): HA 4.970 4.970 5.388 -0.418 RESID 54 (L): C 174.383 174.383 175.681 -1.298 RESID 54 (L): CA 54.011 54.011 53.176 0.835 RESID 54 (L): CB 47.981 47.981 47.359 0.622 RESID 54 (L): H 8.138 8.138 8.940 -0.802 RESID 55 (V): N 124.786 124.786 121.702 3.084 RESID 55 (V): HA 4.407 4.407 4.361 0.046 RESID 55 (V): C 173.469 173.469 174.155 -0.686 RESID 55 (V): CA 61.163 61.163 61.597 -0.434 RESID 55 (V): CB 32.868 32.868 33.714 -0.846 RESID 55 (V): H 8.877 8.877 8.504 0.373 RESID 56 (V): N 126.202 126.202 127.624 -1.422 RESID 56 (V): HA 4.705 4.705 4.664 0.041 RESID 56 (V): C 174.143 174.143 175.273 -1.130 RESID 56 (V): CA 59.298 59.298 61.370 -2.072 RESID 56 (V): CB 33.676 33.676 32.179 1.497 RESID 56 (V): H 8.912 8.912 8.205 0.707 RESID 57 (F): N 125.409 125.409 128.459 -3.050 RESID 57 (F): HA 4.838 4.838 4.715 0.123 RESID 57 (F): C 175.225 175.225 175.871 -0.646 RESID 57 (F): CA 57.230 57.230 57.633 -0.403 RESID 57 (F): CB 39.979 39.979 39.662 0.317 RESID 57 (F): H 8.909 8.909 8.951 -0.042 RESID 58 (V): N 124.333 124.333 126.217 -1.884 RESID 58 (V): HA 4.234 4.234 4.049 0.185 RESID 58 (V): C 174.046 174.046 175.093 -1.047 RESID 58 (V): CA 62.284 62.284 62.611 -0.327 RESID 58 (V): CB 32.350 32.350 30.900 1.450 RESID 58 (V): H 8.847 8.847 8.229 0.618 RESID 59 (N): N 125.862 125.862 126.270 -0.408 RESID 59 (N): HA 4.916 4.916 4.814 0.102 RESID 59 (N): C 174.816 174.816 175.362 -0.546 RESID 59 (N): CA 52.167 52.167 52.277 -0.110 RESID 59 (N): CB 38.342 38.342 39.106 -0.764 RESID 59 (N): H 8.551 8.551 8.224 0.327 RESID 60 (G): N 111.646 111.646 112.831 -1.185 RESID 60 (G): C 174.070 174.070 173.968 0.102 RESID 60 (G): CA 45.539 45.539 45.189 0.350 RESID 60 (G): H 8.624 8.624 8.512 0.112 RESID 61 (A): N 121.558 121.558 124.110 -2.552 RESID 61 (A): HA 4.281 4.281 4.291 -0.010 RESID 61 (A): C 176.772 176.772 176.685 0.087 RESID 61 (A): CA 52.307 52.307 52.178 0.129 RESID 61 (A): CB 18.467 18.467 19.961 -1.494 RESID 61 (A): H 7.241 7.241 7.978 -0.737 RESID 62 (S): N 117.883 117.883 116.911 0.972 RESID 62 (S): HA 4.559 4.559 4.610 -0.051 RESID 62 (S): CA 56.879 56.879 57.234 -0.355 RESID 62 (S): CB 65.213 65.213 64.350 0.863 RESID 62 (S): H 8.926 8.926 8.439 0.487 RESID 63 (Q): HA 3.939 3.939 4.024 -0.085 RESID 63 (Q): CA 58.673 58.673 59.539 -0.866 RESID 63 (Q): CB 28.029 28.029 28.337 -0.308 RESID 64 (N): HA 4.485 4.485 4.464 0.021 RESID 64 (N): C 177.028 177.028 177.345 -0.317 RESID 64 (N): CA 56.169 56.169 56.087 0.082 RESID 64 (N): CB 38.226 38.226 37.561 0.665 RESID 65 (D): N 121.501 121.501 120.677 0.824 RESID 65 (D): HA 4.360 4.360 4.499 -0.139 RESID 65 (D): C 177.773 177.773 178.419 -0.646 RESID 65 (D): CA 57.536 57.536 57.386 0.150 RESID 65 (D): CB 40.276 40.276 40.577 -0.301 RESID 65 (D): H 7.817 7.817 7.512 0.305 RESID 66 (V): N 120.142 120.142 120.262 -0.120 RESID 66 (V): HA 3.356 3.356 3.588 -0.232 RESID 66 (V): C 177.749 177.749 177.561 0.188 RESID 66 (V): CA 66.871 66.871 66.977 -0.106 RESID 66 (V): CB 31.330 31.330 31.641 -0.311 RESID 66 (V): H 7.815 7.815 7.818 -0.003 RESID 67 (N): N 119.575 119.575 117.967 1.608 RESID 67 (N): HA 4.419 4.419 4.522 -0.103 RESID 67 (N): C 177.413 177.413 177.815 -0.402 RESID 67 (N): CA 56.299 56.299 56.069 0.230 RESID 67 (N): CB 37.746 37.746 37.877 -0.131 RESID 67 (N): H 8.359 8.359 8.071 0.288 RESID 68 (E): N 121.218 121.218 120.591 0.627 RESID 68 (E): HA 4.134 4.134 4.029 0.105 RESID 68 (E): C 178.519 178.519 178.370 0.149 RESID 68 (E): CA 59.631 59.631 59.204 0.427 RESID 68 (E): CB 28.972 28.972 29.200 -0.228 RESID 68 (E): H 8.348 8.348 7.779 0.569 RESID 69 (F): N 119.235 119.235 121.440 -2.205 RESID 69 (F): HA 3.764 3.764 3.976 -0.212 RESID 69 (F): C 175.946 175.946 177.014 -1.068 RESID 69 (F): CA 61.755 61.755 61.810 -0.055 RESID 69 (F): CB 38.206 38.206 38.831 -0.625 RESID 69 (F): H 8.206 8.206 7.988 0.218 RESID 70 (Q): N 116.573 116.573 117.437 -0.864 RESID 70 (Q): HA 3.292 3.292 2.873 0.419 RESID 70 (Q): C 177.941 177.941 178.499 -0.558 RESID 70 (Q): CA 59.438 59.438 59.134 0.304 RESID 70 (Q): CB 28.909 28.909 28.358 0.551 RESID 70 (Q): H 8.045 8.045 8.109 -0.064 RESID 71 (N): N 118.046 118.046 117.688 0.358 RESID 71 (N): HA 4.414 4.414 4.359 0.055 RESID 71 (N): C 178.206 178.206 177.595 0.611 RESID 71 (N): CA 55.980 55.980 56.716 -0.736 RESID 71 (N): CB 38.176 38.176 38.414 -0.238 RESID 71 (N): H 8.305 8.305 7.960 0.345 RESID 72 (E): N 121.444 121.444 119.432 2.012 RESID 72 (E): HA 4.019 4.019 4.012 0.007 RESID 72 (E): C 178.086 178.086 178.813 -0.727 RESID 72 (E): CA 58.742 58.742 58.885 -0.143 RESID 72 (E): CB 28.947 28.947 29.192 -0.244 RESID 72 (E): H 8.488 8.488 7.732 0.756 RESID 73 (A): N 121.841 121.841 121.619 0.222 RESID 73 (A): HA 3.644 3.644 3.961 -0.317 RESID 73 (A): C 179.576 179.576 179.316 0.260 RESID 73 (A): CA 55.743 55.743 55.053 0.690 RESID 73 (A): CB 17.209 17.209 18.095 -0.886 RESID 73 (A): H 8.524 8.524 8.025 0.499 RESID 74 (K): N 116.743 116.743 118.147 -1.404 RESID 74 (K): HA 4.202 4.202 4.130 0.072 RESID 74 (K): C 180.000 180.000 178.790 1.210 RESID 74 (K): CA 59.147 59.147 58.816 0.331 RESID 74 (K): CB 32.437 32.437 32.405 0.032 RESID 74 (K): H 7.756 7.756 7.845 -0.089 RESID 75 (K): N 120.312 120.312 117.002 3.310 RESID 75 (K): HA 4.004 4.004 4.258 -0.254 RESID 75 (K): C 178.326 178.326 177.961 0.365 RESID 75 (K): CA 59.178 59.178 58.305 0.873 RESID 75 (K): CB 32.306 32.306 32.326 -0.020 RESID 75 (K): H 7.697 7.697 7.729 -0.032 RESID 76 (E): N 114.648 114.648 117.743 -3.095 RESID 76 (E): HA 4.469 4.469 4.402 0.067 RESID 76 (E): C 176.331 176.331 176.778 -0.447 RESID 76 (E): CA 55.132 55.132 55.197 -0.065 RESID 76 (E): CB 29.889 29.889 29.451 0.438 RESID 76 (E): H 7.865 7.865 7.602 0.263 RESID 77 (G): N 108.984 108.984 106.448 2.536 RESID 77 (G): C 174.672 174.672 174.240 0.432 RESID 77 (G): CA 46.469 46.469 45.052 1.417 RESID 77 (G): H 7.799 7.799 7.681 0.118 RESID 78 (V): N 122.181 122.181 121.714 0.467 RESID 78 (V): HA 4.100 4.100 4.169 -0.069 RESID 78 (V): C 175.249 175.249 175.577 -0.328 RESID 78 (V): CA 61.784 61.784 62.365 -0.581 RESID 78 (V): CB 33.569 33.569 31.931 1.637 RESID 78 (V): H 8.365 8.365 7.638 0.727 RESID 79 (S): N 123.710 123.710 124.201 -0.491 RESID 79 (S): HA 4.514 4.514 4.568 -0.054 RESID 79 (S): C 172.844 172.844 173.253 -0.409 RESID 79 (S): CA 58.149 58.149 58.437 -0.288 RESID 79 (S): CB 63.880 63.880 64.098 -0.218 RESID 79 (S): H 8.648 8.648 8.238 0.410 RESID 80 (Y): N 119.009 119.009 116.541 2.468 RESID 80 (Y): HA 5.876 5.876 5.715 0.161 RESID 80 (Y): C 172.772 172.772 174.165 -1.393 RESID 80 (Y): CA 55.520 55.520 56.708 -1.188 RESID 80 (Y): CB 41.612 41.612 41.917 -0.305 RESID 80 (Y): H 7.969 7.969 7.857 0.112 RESID 81 (D): N 120.595 120.595 122.386 -1.791 RESID 81 (D): HA 4.916 4.916 5.005 -0.089 RESID 81 (D): C 173.998 173.998 175.316 -1.318 RESID 81 (D): CA 52.537 52.537 52.922 -0.385 RESID 81 (D): CB 44.729 44.729 43.584 1.145 RESID 81 (D): H 8.564 8.564 8.979 -0.415 RESID 82 (V): N 121.048 121.048 126.191 -5.143 RESID 82 (V): HA 4.815 4.815 4.231 0.584 RESID 82 (V): C 174.527 174.527 175.247 -0.720 RESID 82 (V): CA 61.454 61.454 62.014 -0.560 RESID 82 (V): CB 34.085 34.085 31.130 2.955 RESID 82 (V): H 8.632 8.632 8.767 -0.135 RESID 83 (L): N 131.572 131.572 131.900 -0.328 RESID 83 (L): HA 4.621 4.621 4.609 0.012 RESID 83 (L): C 172.484 172.484 174.757 -2.273 RESID 83 (L): CA 53.568 53.568 53.811 -0.243 RESID 83 (L): CB 44.551 44.551 41.989 2.562 RESID 83 (L): H 9.160 9.160 8.690 0.470 RESID 84 (K): N 126.882 126.882 128.758 -1.876 RESID 84 (K): HA 5.431 5.431 4.933 0.498 RESID 84 (K): C 175.609 175.609 175.691 -0.082 RESID 84 (K): CA 54.252 54.252 55.964 -1.712 RESID 84 (K): CB 34.035 34.035 32.757 1.278 RESID 84 (K): H 8.618 8.618 8.521 0.097 RESID 85 (S): N 116.290 116.290 119.819 -3.529 RESID 85 (S): HA 4.697 4.697 4.810 -0.113 RESID 85 (S): C 174.046 174.046 172.957 1.089 RESID 85 (S): CA 57.502 57.502 57.482 0.020 RESID 85 (S): CB 64.030 64.030 65.846 -1.816 RESID 85 (S): H 7.909 7.909 8.442 -0.533 RESID 86 (T): N 115.497 115.497 113.973 1.524 RESID 86 (T): HA 4.349 4.349 4.643 -0.294 RESID 86 (T): C 172.147 172.147 173.687 -1.540 RESID 86 (T): CA 61.225 61.225 60.933 0.292 RESID 86 (T): CB 68.857 68.857 68.738 0.119 RESID 86 (T): H 8.782 8.782 8.485 0.297 RESID 87 (D): N 124.446 124.446 124.955 -0.509 RESID 87 (D): HA 5.172 5.172 4.874 0.298 RESID 87 (D): CA 50.526 50.526 52.659 -2.133 RESID 87 (D): CB 42.355 42.355 43.858 -1.503 RESID 87 (D): H 8.731 8.731 8.045 0.686 RESID 88 (P): HA 4.082 4.082 4.343 -0.261 RESID 88 (P): C 178.759 178.759 177.272 1.487 RESID 88 (P): CA 64.996 64.996 64.996 0.000 RESID 88 (P): CB 32.253 32.253 32.396 -0.143 RESID 89 (E): N 119.745 119.745 116.777 2.968 RESID 89 (E): HA 4.168 4.168 4.176 -0.008 RESID 89 (E): C 178.446 178.446 178.913 -0.467 RESID 89 (E): CA 58.996 58.996 58.513 0.483 RESID 89 (E): CB 28.433 28.433 28.498 -0.065 RESID 89 (E): H 8.098 8.098 8.004 0.094 RESID 90 (E): N 122.691 122.691 122.204 0.487 RESID 90 (E): HA 4.051 4.051 4.111 -0.060 RESID 90 (E): C 178.711 178.711 178.843 -0.132 RESID 90 (E): CA 59.006 59.006 59.006 -0.000 RESID 90 (E): CB 29.674 29.674 29.318 0.356 RESID 90 (E): H 7.385 7.385 7.829 -0.444 RESID 91 (L): N 116.573 116.573 118.597 -2.024 RESID 91 (L): HA 3.869 3.869 4.008 -0.139 RESID 91 (L): C 177.845 177.845 179.294 -1.449 RESID 91 (L): CA 58.367 58.367 58.017 0.350 RESID 91 (L): CB 43.623 43.623 41.652 1.971 RESID 91 (L): H 8.193 8.193 8.063 0.130 RESID 92 (T): N 114.081 114.081 114.320 -0.239 RESID 92 (T): HA 3.730 3.730 4.104 -0.374 RESID 92 (T): C 178.158 178.158 176.748 1.410 RESID 92 (T): CA 67.738 67.738 66.961 0.777 RESID 92 (T): CB 68.875 68.875 68.578 0.297 RESID 92 (T): H 8.049 8.049 7.682 0.367 RESID 93 (Q): N 120.734 120.734 120.484 0.250 RESID 93 (Q): HA 4.023 4.023 4.069 -0.046 RESID 93 (Q): C 178.374 178.374 178.415 -0.041 RESID 93 (Q): CA 59.177 59.177 58.950 0.227 RESID 93 (Q): CB 27.867 27.867 28.145 -0.278 RESID 93 (Q): H 8.193 8.193 7.935 0.258 RESID 94 (R): N 118.386 118.386 119.680 -1.294 RESID 94 (R): HA 4.143 4.143 4.358 -0.215 RESID 94 (R): C 179.985 179.985 179.039 0.946 RESID 94 (R): CA 57.787 57.787 57.787 -0.000 RESID 94 (R): CB 29.483 29.483 29.630 -0.147 RESID 94 (R): H 8.438 8.438 7.909 0.529 RESID 95 (V): N 121.388 121.388 119.951 1.437 RESID 95 (V): HA 3.359 3.359 3.621 -0.262 RESID 95 (V): C 176.547 176.547 177.566 -1.019 RESID 95 (V): CA 67.427 67.427 67.349 0.078 RESID 95 (V): CB 31.740 31.740 31.485 0.255 RESID 95 (V): H 8.262 8.262 8.161 0.101 RESID 96 (R): N 118.714 118.714 118.619 0.095 RESID 96 (R): HA 4.012 4.012 4.196 -0.184 RESID 96 (R): C 179.144 179.144 178.088 1.056 RESID 96 (R): CA 59.666 59.666 59.024 0.642 RESID 96 (R): CB 30.177 30.177 30.021 0.156 RESID 96 (R): H 7.930 7.930 7.886 0.044 RESID 97 (E): N 118.159 118.159 118.624 -0.465 RESID 97 (E): HA 3.998 3.998 4.131 -0.133 RESID 97 (E): C 178.519 178.519 178.335 0.184 RESID 97 (E): CA 59.064 59.064 58.211 0.853 RESID 97 (E): CB 29.591 29.591 29.411 0.180 RESID 97 (E): H 8.258 8.258 7.999 0.259 RESID 98 (F): N 121.048 121.048 122.442 -1.394 RESID 98 (F): HA 4.153 4.153 4.282 -0.129 RESID 98 (F): C 177.148 177.148 177.240 -0.092 RESID 98 (F): CA 61.212 61.212 61.375 -0.163 RESID 98 (F): CB 39.860 39.860 39.598 0.262 RESID 98 (F): H 8.152 8.152 7.780 0.372 RESID 99 (L): N 117.083 117.083 116.895 0.188 RESID 99 (L): HA 3.754 3.754 3.841 -0.087 RESID 99 (L): C 178.470 178.470 178.187 0.283 RESID 99 (L): CA 56.290 56.290 56.904 -0.614 RESID 99 (L): CB 41.003 41.003 41.076 -0.073 RESID 99 (L): H 7.980 7.980 7.878 0.102 RESID 100 (K): N 120.538 120.538 117.292 3.246 RESID 100 (K): HA 4.127 4.127 4.175 -0.048 RESID 100 (K): C 178.519 178.519 178.279 0.240 RESID 100 (K): CA 59.128 59.128 58.472 0.655 RESID 100 (K): CB 32.034 32.034 32.384 -0.350 RESID 100 (K): H 7.884 7.884 7.350 0.534 RESID 101 (T): N 111.476 111.476 110.195 1.281 RESID 101 (T): HA 4.186 4.186 4.263 -0.077 RESID 101 (T): C 175.297 175.297 175.998 -0.701 RESID 101 (T): CA 63.285 63.285 63.485 -0.200 RESID 101 (T): CB 69.257 69.257 69.734 -0.477 RESID 101 (T): H 7.854 7.854 7.611 0.243 RESID 102 (A): N 124.390 124.390 124.749 -0.359 RESID 102 (A): HA 4.045 4.045 4.216 -0.171 RESID 102 (A): C 178.014 178.014 177.464 0.550 RESID 102 (A): CA 53.472 53.472 52.285 1.187 RESID 102 (A): CB 18.606 18.606 19.113 -0.507 RESID 102 (A): H 7.873 7.873 7.723 0.150 RESID 103 (G): N 105.868 105.868 106.411 -0.543 RESID 103 (G): C 174.143 174.143 174.484 -0.341 RESID 103 (G): CA 45.564 45.564 45.081 0.483 RESID 103 (G): H 7.980 7.980 7.788 0.192 RESID 104 (S): N 115.271 115.271 117.198 -1.927 RESID 104 (S): HA 4.430 4.430 4.100 0.330 RESID 104 (S): C 174.575 174.575 174.103 0.472 RESID 104 (S): CA 58.755 58.755 59.454 -0.699 RESID 104 (S): CB 63.523 63.523 62.802 0.721 RESID 104 (S): H 7.941 7.941 8.218 -0.277 RESID 105 (L): N 123.200 123.200 122.762 0.438 RESID 105 (L): HA 4.340 4.340 4.236 0.104 RESID 105 (L): C 177.172 177.172 176.887 0.285 RESID 105 (L): CA 54.975 54.975 54.963 0.012 RESID 105 (L): CB 42.065 42.065 40.121 1.944 RESID 105 (L): H 8.194 8.194 7.842 0.352 RESID 106 (E): N 120.595 120.595 123.497 -2.902 RESID 106 (E): HA 4.187 4.187 4.390 -0.203 RESID 106 (E): C 173.974 173.974 176.180 -2.206 RESID 106 (E): CA 56.702 56.702 55.397 1.305 RESID 106 (E): CB 30.185 30.185 30.590 -0.405 RESID 106 (E): H 8.248 8.248 8.071 0.177 RESID 107 (H): N 125.693 125.693 121.025 4.668 RESID 107 (H): HA 4.396 4.396 4.424 -0.028 RESID 107 (H): CA 57.441 57.441 55.099 2.342 RESID 107 (H): CB 30.442 30.442 30.144 0.298 RESID 107 (H): H 7.963 7.963 8.323 -0.360 N HA C CA CB H RESID 3 (K): 1.532 -0.356 -0.830 0.180 -1.497 0.329 RESID 4 (V): -5.646 0.863 -0.161 -1.641 1.667 -0.763 RESID 5 (L): 2.615 -0.171 -1.703 -0.063 -0.884 0.163 RESID 6 (L): -0.819 0.069 -1.296 -0.093 1.376 0.103 RESID 7 (V): -1.883 0.393 -0.877 -0.644 1.286 0.555 RESID 8 (I): -1.804 0.114 -0.328 -0.433 0.333 0.177 RESID 9 (S): -1.731 0.122 0.656 0.294 -0.132 0.104 RESID 10 (T): -2.379 0.117 -0.579 -2.001 -0.187 -0.556 RESID 11 (D): -2.485 0.063 ----- -0.952 1.259 0.048 RESID 12 (T): ----- -0.047 0.801 -1.153 -0.536 ----- RESID 13 (N): 1.940 0.049 1.056 -0.210 0.645 0.064 RESID 14 (I): -0.029 0.041 -0.206 0.415 -0.105 0.204 RESID 15 (I): -1.136 -0.078 -1.153 -2.557 -0.597 -0.375 RESID 16 (S): -0.598 0.091 -0.284 -0.353 -0.153 0.027 RESID 17 (S): -1.306 0.076 0.048 -0.351 0.187 -0.004 RESID 18 (V): 0.075 -0.192 0.040 0.364 0.652 -0.037 RESID 19 (Q): 0.658 0.113 -0.383 0.368 0.137 0.389 RESID 20 (E): 0.307 0.039 -0.344 0.249 0.127 0.332 RESID 21 (R): -0.792 0.181 -0.120 -0.800 -0.266 -0.113 RESID 22 (A): 0.762 0.103 -0.768 -0.046 -0.814 0.051 RESID 23 (K): -0.059 -0.070 -0.782 -0.358 -0.471 0.163 RESID 24 (H): 1.892 -0.164 ----- 0.370 0.239 -0.324 RESID 25 (N): ----- -0.057 -0.810 -0.404 0.828 ----- RESID 26 (Y): -1.104 0.042 ----- 0.695 0.524 0.186 RESID 27 (P): ----- -0.156 0.158 -0.029 1.268 ----- RESID 28 (G): 1.666 ----- ----- 1.177 ----- 1.011 RESID 29 (R): ----- 0.569 ----- -2.228 0.402 ----- RESID 30 (Y): ----- 0.368 -3.041 3.330 0.867 ----- RESID 31 (I): 0.773 0.508 0.387 -0.748 1.903 0.441 RESID 32 (R): -2.370 0.120 -0.027 -0.651 0.419 0.251 RESID 33 (T): 0.626 -0.018 -0.199 0.847 -1.574 0.369 RESID 34 (A): 0.847 0.122 0.427 -0.912 -1.946 0.313 RESID 35 (T): 0.185 -0.541 -0.961 0.807 0.909 1.784 RESID 36 (S): -0.649 0.032 -0.561 -0.809 1.803 -0.212 RESID 37 (S): 0.566 -0.126 0.088 -0.467 -0.354 0.011 RESID 38 (Q): 0.170 -0.246 -0.876 0.425 -0.276 0.660 RESID 39 (D): -1.781 -0.039 -0.421 0.387 0.367 0.167 RESID 40 (I): -3.222 -0.070 -1.080 -0.950 -1.363 -0.414 RESID 41 (R): 0.125 -0.058 0.792 0.416 -0.810 -0.202 RESID 42 (D): 0.850 -0.080 0.570 0.408 -0.062 0.684 RESID 43 (I): 2.235 -0.187 -1.747 0.295 -0.046 0.674 RESID 44 (I): 0.930 -0.085 0.226 -0.196 -0.934 0.539 RESID 45 (K): -0.597 -0.016 -0.235 0.068 -0.019 0.259 RESID 46 (S): -1.748 0.111 -0.661 -0.558 0.475 0.294 RESID 47 (M): 2.026 0.166 0.438 -1.090 0.761 -0.008 RESID 48 (K): 3.950 -0.130 -1.043 0.146 -0.350 0.402 RESID 49 (D): -1.178 0.080 -2.268 -1.189 -0.638 0.325 RESID 50 (N): -0.171 -0.079 ----- 0.060 -0.910 -0.535 RESID 51 (G): ----- ----- 0.094 -0.012 ----- ----- RESID 52 (K): 3.776 0.362 ----- -2.047 2.054 -0.171 RESID 53 (P): ----- 0.118 -0.434 -0.845 1.120 ----- RESID 54 (L): -6.928 -0.418 -1.298 0.835 0.622 -0.802 RESID 55 (V): 3.084 0.046 -0.686 -0.434 -0.846 0.373 RESID 56 (V): -1.422 0.041 -1.130 -2.072 1.497 0.707 RESID 57 (F): -3.050 0.123 -0.646 -0.403 0.317 -0.042 RESID 58 (V): -1.884 0.185 -1.047 -0.327 1.450 0.618 RESID 59 (N): -0.408 0.102 -0.546 -0.110 -0.764 0.327 RESID 60 (G): -1.185 ----- 0.102 0.350 ----- 0.112 RESID 61 (A): -2.552 -0.010 0.087 0.129 -1.494 -0.737 RESID 62 (S): 0.972 -0.051 ----- -0.355 0.863 0.487 RESID 63 (Q): ----- -0.085 ----- -0.866 -0.308 ----- RESID 64 (N): ----- 0.021 -0.317 0.082 0.665 ----- RESID 65 (D): 0.824 -0.139 -0.646 0.150 -0.301 0.305 RESID 66 (V): -0.120 -0.232 0.188 -0.106 -0.311 -0.003 RESID 67 (N): 1.608 -0.103 -0.402 0.230 -0.131 0.288 RESID 68 (E): 0.627 0.105 0.149 0.427 -0.228 0.569 RESID 69 (F): -2.205 -0.212 -1.068 -0.055 -0.625 0.218 RESID 70 (Q): -0.864 0.419 -0.558 0.304 0.551 -0.064 RESID 71 (N): 0.358 0.055 0.611 -0.736 -0.238 0.345 RESID 72 (E): 2.012 0.007 -0.727 -0.143 -0.244 0.756 RESID 73 (A): 0.222 -0.317 0.260 0.690 -0.886 0.499 RESID 74 (K): -1.404 0.072 1.210 0.331 0.032 -0.089 RESID 75 (K): 3.310 -0.254 0.365 0.873 -0.020 -0.032 RESID 76 (E): -3.095 0.067 -0.447 -0.065 0.438 0.263 RESID 77 (G): 2.536 ----- 0.432 1.417 ----- 0.118 RESID 78 (V): 0.467 -0.069 -0.328 -0.581 1.637 0.727 RESID 79 (S): -0.491 -0.054 -0.409 -0.288 -0.218 0.410 RESID 80 (Y): 2.468 0.161 -1.393 -1.188 -0.305 0.112 RESID 81 (D): -1.791 -0.089 -1.318 -0.385 1.145 -0.415 RESID 82 (V): -5.143 0.584 -0.720 -0.560 2.955 -0.135 RESID 83 (L): -0.328 0.012 -2.273 -0.243 2.562 0.470 RESID 84 (K): -1.876 0.498 -0.082 -1.712 1.278 0.097 RESID 85 (S): -3.529 -0.113 1.089 0.020 -1.816 -0.533 RESID 86 (T): 1.524 -0.294 -1.540 0.292 0.119 0.297 RESID 87 (D): -0.509 0.298 ----- -2.133 -1.503 0.686 RESID 88 (P): ----- -0.261 1.487 0.000 -0.143 ----- RESID 89 (E): 2.968 -0.008 -0.467 0.483 -0.065 0.094 RESID 90 (E): 0.487 -0.060 -0.132 -0.000 0.356 -0.444 RESID 91 (L): -2.024 -0.139 -1.449 0.350 1.971 0.130 RESID 92 (T): -0.239 -0.374 1.410 0.777 0.297 0.367 RESID 93 (Q): 0.250 -0.046 -0.041 0.227 -0.278 0.258 RESID 94 (R): -1.294 -0.215 0.946 -0.000 -0.147 0.529 RESID 95 (V): 1.437 -0.262 -1.019 0.078 0.255 0.101 RESID 96 (R): 0.095 -0.184 1.056 0.642 0.156 0.044 RESID 97 (E): -0.465 -0.133 0.184 0.853 0.180 0.259 RESID 98 (F): -1.394 -0.129 -0.092 -0.163 0.262 0.372 RESID 99 (L): 0.188 -0.087 0.283 -0.614 -0.073 0.102 RESID 100 (K): 3.246 -0.048 0.240 0.655 -0.350 0.534 RESID 101 (T): 1.281 -0.077 -0.701 -0.200 -0.477 0.243 RESID 102 (A): -0.359 -0.171 0.550 1.187 -0.507 0.150 RESID 103 (G): -0.543 ----- -0.341 0.483 ----- 0.192 RESID 104 (S): -1.927 0.330 0.472 -0.699 0.721 -0.277 RESID 105 (L): 0.438 0.104 0.285 0.012 1.944 0.352 RESID 106 (E): -2.902 -0.203 -2.206 1.305 -0.405 0.177 RESID 107 (H): 4.668 -0.028 ----- 2.342 0.298 -0.360 DATA CS_STAT_INFO N RMS: 2.030 ppm Count: 95 Average Difference: 0.209 +/- 2.030 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 100 Average Difference: -0.004 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 95 Average Difference: 0.356 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 0.890 ppm Count: 106 Average Difference: 0.128 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 100 Average Difference: -0.166 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 95 Average Difference: -0.170 +/- 0.392 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.948 -2.941 RESID 2 (G): CA 43.762 43.762 44.975 -1.213 RESID 3 (K): N 121.714 121.714 119.380 2.334 RESID 3 (K): HA 4.759 4.759 5.009 -0.250 RESID 3 (K): C 174.575 174.575 174.769 -0.194 RESID 3 (K): CA 55.894 55.894 55.700 0.194 RESID 3 (K): CB 34.690 34.690 36.948 -2.258 RESID 3 (K): H 8.349 8.349 8.104 0.245 RESID 4 (V): N 120.652 120.652 122.318 -1.666 RESID 4 (V): HA 5.313 5.313 4.599 0.714 RESID 4 (V): C 174.119 174.119 174.170 -0.051 RESID 4 (V): CA 60.007 60.007 61.241 -1.234 RESID 4 (V): CB 35.415 35.415 34.614 0.801 RESID 4 (V): H 8.213 8.213 8.456 -0.243 RESID 5 (L): N 129.714 129.714 128.046 1.668 RESID 5 (L): HA 4.475 4.475 4.676 -0.201 RESID 5 (L): C 173.133 173.133 174.718 -1.585 RESID 5 (L): CA 52.661 52.661 53.006 -0.345 RESID 5 (L): CB 41.799 41.799 42.744 -0.945 RESID 5 (L): H 8.400 8.400 8.587 -0.187 RESID 6 (L): N 129.544 129.544 130.824 -1.280 RESID 6 (L): HA 4.557 4.557 4.546 0.011 RESID 6 (L): C 173.758 173.758 174.884 -1.126 RESID 6 (L): CA 53.528 53.528 53.548 -0.021 RESID 6 (L): CB 43.517 43.517 42.173 1.343 RESID 6 (L): H 8.854 8.854 8.780 0.074 RESID 7 (V): N 126.599 126.599 128.967 -2.368 RESID 7 (V): HA 4.495 4.495 3.976 0.519 RESID 7 (V): C 174.022 174.022 174.928 -0.906 RESID 7 (V): CA 61.676 61.676 62.896 -1.220 RESID 7 (V): CB 32.228 32.228 30.798 1.430 RESID 7 (V): H 8.931 8.931 8.600 0.331 RESID 8 (I): N 126.316 126.316 128.279 -1.963 RESID 8 (I): HA 4.558 4.558 4.430 0.128 RESID 8 (I): C 174.575 174.575 174.952 -0.377 RESID 8 (I): CA 59.755 59.755 60.268 -0.513 RESID 8 (I): CB 41.057 41.057 40.694 0.363 RESID 8 (I): H 8.846 8.846 8.820 0.026 RESID 9 (S): N 117.819 117.819 118.291 -0.472 RESID 9 (S): HA 4.823 4.823 4.795 0.028 RESID 9 (S): C 175.176 175.176 174.415 0.761 RESID 9 (S): CA 56.959 56.959 56.452 0.507 RESID 9 (S): CB 65.618 65.618 65.400 0.218 RESID 9 (S): H 8.537 8.537 8.514 0.022 RESID 10 (T): N 114.455 114.455 115.710 -1.255 RESID 10 (T): HA 4.326 4.326 4.382 -0.056 RESID 10 (T): C 173.710 173.710 173.751 -0.041 RESID 10 (T): CA 62.303 62.303 63.442 -1.139 RESID 10 (T): CB 68.721 68.721 68.811 -0.090 RESID 10 (T): H 7.930 7.930 8.514 -0.584 RESID 11 (D): N 120.935 120.935 122.088 -1.153 RESID 11 (D): HA 4.965 4.965 4.925 0.040 RESID 11 (D): CA 52.772 52.772 53.896 -1.124 RESID 11 (D): CB 42.329 42.329 42.838 -0.509 RESID 11 (D): H 7.713 7.713 7.508 0.205 RESID 12 (T): HA 4.003 4.003 3.916 0.087 RESID 12 (T): C 176.141 176.141 175.546 0.595 RESID 12 (T): CA 64.742 64.742 66.708 -1.966 RESID 12 (T): CB 68.620 68.620 69.034 -0.414 RESID 13 (N): N 121.260 121.260 120.206 1.054 RESID 13 (N): HA 4.547 4.547 4.509 0.038 RESID 13 (N): C 177.821 177.821 177.101 0.720 RESID 13 (N): CA 56.017 56.017 56.249 -0.232 RESID 13 (N): CB 38.150 38.150 37.544 0.606 RESID 13 (N): H 8.618 8.618 8.606 0.012 RESID 14 (I): N 120.595 120.595 119.856 0.739 RESID 14 (I): HA 3.924 3.924 3.881 0.043 RESID 14 (I): C 177.533 177.533 177.843 -0.310 RESID 14 (I): CA 63.172 63.172 62.670 0.502 RESID 14 (I): CB 37.182 37.182 37.145 0.037 RESID 14 (I): H 7.728 7.728 7.481 0.247 RESID 15 (I): N 118.896 118.896 120.091 -1.195 RESID 15 (I): HA 3.612 3.612 3.687 -0.075 RESID 15 (I): C 177.052 177.052 178.289 -1.237 RESID 15 (I): CA 63.429 63.429 65.871 -2.442 RESID 15 (I): CB 36.900 36.900 37.535 -0.635 RESID 15 (I): H 7.452 7.452 7.802 -0.350 RESID 16 (S): N 114.833 114.833 116.279 -1.446 RESID 16 (S): HA 4.057 4.057 4.075 -0.018 RESID 16 (S): C 176.427 176.427 176.775 -0.348 RESID 16 (S): CA 61.598 61.598 62.229 -0.631 RESID 16 (S): CB 62.681 62.681 62.833 -0.152 RESID 16 (S): H 7.981 7.981 8.156 -0.175 RESID 17 (S): N 116.552 116.552 118.824 -2.272 RESID 17 (S): HA 4.250 4.250 4.366 -0.116 RESID 17 (S): C 176.908 176.908 176.944 -0.036 RESID 17 (S): CA 61.301 61.301 61.952 -0.651 RESID 17 (S): CB 62.948 62.948 63.188 -0.240 RESID 17 (S): H 7.732 7.732 7.612 0.120 RESID 18 (V): N 121.898 121.898 122.267 -0.369 RESID 18 (V): HA 3.671 3.671 3.714 -0.043 RESID 18 (V): C 178.014 178.014 177.631 0.383 RESID 18 (V): CA 66.150 66.150 66.166 -0.016 RESID 18 (V): CB 31.615 31.615 31.444 0.171 RESID 18 (V): H 8.115 8.115 7.765 0.350 RESID 19 (Q): N 120.652 120.652 120.127 0.525 RESID 19 (Q): HA 3.250 3.250 2.990 0.260 RESID 19 (Q): C 177.581 177.581 177.941 -0.360 RESID 19 (Q): CA 59.410 59.410 59.141 0.269 RESID 19 (Q): CB 28.150 28.150 28.056 0.094 RESID 19 (Q): H 8.293 8.293 8.006 0.287 RESID 20 (E): N 118.756 118.756 119.175 -0.419 RESID 20 (E): HA 3.927 3.927 3.963 -0.036 RESID 20 (E): C 178.783 178.783 179.395 -0.612 RESID 20 (E): CA 58.953 58.953 59.290 -0.337 RESID 20 (E): CB 29.061 29.061 29.299 -0.238 RESID 20 (E): H 7.929 7.929 7.961 -0.032 RESID 21 (R): N 118.499 118.499 119.133 -0.634 RESID 21 (R): HA 4.080 4.080 4.048 0.032 RESID 21 (R): C 178.615 178.615 178.634 -0.019 RESID 21 (R): CA 58.730 58.730 59.406 -0.676 RESID 21 (R): CB 29.846 29.846 30.240 -0.394 RESID 21 (R): H 7.664 7.664 7.752 -0.088 RESID 22 (A): N 122.068 122.068 121.816 0.252 RESID 22 (A): HA 4.389 4.389 4.480 -0.091 RESID 22 (A): C 178.903 178.903 179.612 -0.709 RESID 22 (A): CA 55.271 55.271 55.373 -0.102 RESID 22 (A): CB 17.817 17.817 18.683 -0.866 RESID 22 (A): H 8.276 8.276 8.232 0.044 RESID 23 (K): N 116.347 116.347 116.859 -0.512 RESID 23 (K): HA 4.172 4.172 4.343 -0.171 RESID 23 (K): C 177.773 177.773 178.218 -0.445 RESID 23 (K): CA 58.686 58.686 58.686 0.000 RESID 23 (K): CB 32.287 32.287 32.649 -0.362 RESID 23 (K): H 8.156 8.156 8.056 0.100 RESID 24 (H): N 116.403 116.403 117.332 -0.929 RESID 24 (H): HA 4.420 4.420 4.369 0.051 RESID 24 (H): CA 57.931 57.931 58.708 -0.777 RESID 24 (H): CB 30.724 30.724 30.096 0.628 RESID 24 (H): H 7.588 7.588 7.813 -0.225 RESID 25 (N): HA 4.568 4.568 4.499 0.069 RESID 25 (N): C 173.902 173.902 175.115 -1.213 RESID 25 (N): CA 54.153 54.153 54.110 0.043 RESID 25 (N): CB 41.028 41.028 39.214 1.815 RESID 26 (Y): N 118.565 118.565 120.288 -1.723 RESID 26 (Y): HA 4.996 4.996 4.965 0.031 RESID 26 (Y): CA 55.793 55.793 55.423 0.370 RESID 26 (Y): CB 39.387 39.387 37.817 1.570 RESID 26 (Y): H 8.039 8.039 7.774 0.265 RESID 27 (P): HA 4.442 4.442 4.590 -0.148 RESID 27 (P): C 177.193 177.193 178.176 -0.983 RESID 27 (P): CA 62.903 62.903 62.728 0.175 RESID 27 (P): CB 32.278 32.278 32.719 -0.441 RESID 28 (G): N 110.089 110.089 108.150 1.939 RESID 28 (G): CA 46.992 46.992 46.344 0.648 RESID 28 (G): H 8.567 8.567 8.765 -0.198 RESID 29 (R): HA 4.227 4.227 4.098 0.129 RESID 29 (R): CA 56.887 56.887 57.996 -1.109 RESID 29 (R): CB 28.870 28.870 29.762 -0.892 RESID 30 (Y): HA 4.716 4.716 4.660 0.056 RESID 30 (Y): C 173.493 173.493 175.350 -1.857 RESID 30 (Y): CA 63.528 63.528 58.695 4.833 RESID 30 (Y): CB 39.452 39.452 40.726 -1.274 RESID 31 (I): N 118.868 118.868 119.107 -0.239 RESID 31 (I): HA 5.093 5.093 4.984 0.109 RESID 31 (I): C 175.128 175.128 174.996 0.132 RESID 31 (I): CA 59.646 59.646 60.703 -1.057 RESID 31 (I): CB 40.302 40.302 39.089 1.213 RESID 31 (I): H 7.719 7.719 7.812 -0.093 RESID 32 (R): N 125.353 125.353 128.606 -3.253 RESID 32 (R): HA 4.916 4.916 4.959 -0.043 RESID 32 (R): C 174.431 174.431 173.730 0.701 RESID 32 (R): CA 53.599 53.599 53.854 -0.255 RESID 32 (R): CB 34.801 34.801 34.709 0.091 RESID 32 (R): H 9.246 9.246 9.164 0.082 RESID 33 (T): N 116.017 116.017 114.003 2.014 RESID 33 (T): HA 5.167 5.167 5.194 -0.027 RESID 33 (T): C 173.325 173.325 173.916 -0.591 RESID 33 (T): CA 61.031 61.031 60.049 0.982 RESID 33 (T): CB 70.351 70.351 71.124 -0.772 RESID 33 (T): H 8.568 8.568 8.517 0.051 RESID 34 (A): N 126.429 126.429 127.216 -0.787 RESID 34 (A): HA 4.844 4.844 4.727 0.117 RESID 34 (A): C 175.898 175.898 176.148 -0.250 RESID 34 (A): CA 50.522 50.522 50.761 -0.239 RESID 34 (A): CB 19.981 19.981 19.746 0.235 RESID 34 (A): H 8.729 8.729 8.709 0.020 RESID 35 (T): N 116.630 116.630 117.772 -1.142 RESID 35 (T): HA 4.578 4.578 4.658 -0.080 RESID 35 (T): C 173.373 173.373 174.469 -1.096 RESID 35 (T): CA 61.683 61.683 61.218 0.466 RESID 35 (T): CB 70.732 70.732 69.612 1.120 RESID 35 (T): H 10.129 10.129 8.339 1.790 RESID 36 (S): N 113.402 113.402 114.662 -1.260 RESID 36 (S): HA 4.836 4.836 4.915 -0.079 RESID 36 (S): C 174.458 174.458 173.917 0.541 RESID 36 (S): CA 56.524 56.524 56.903 -0.379 RESID 36 (S): CB 66.884 66.884 66.082 0.802 RESID 36 (S): H 7.632 7.632 7.617 0.015 RESID 37 (S): N 116.371 116.371 117.085 -0.714 RESID 37 (S): HA 4.069 4.069 4.173 -0.104 RESID 37 (S): C 176.403 176.403 176.160 0.243 RESID 37 (S): CA 61.535 61.535 61.059 0.476 RESID 37 (S): CB 62.527 62.527 62.995 -0.468 RESID 37 (S): H 8.898 8.898 8.944 -0.046 RESID 38 (Q): N 121.235 121.235 121.015 0.220 RESID 38 (Q): HA 3.878 3.878 4.062 -0.184 RESID 38 (Q): C 177.533 177.533 178.353 -0.820 RESID 38 (Q): CA 58.904 58.904 59.358 -0.454 RESID 38 (Q): CB 27.762 27.762 27.852 -0.090 RESID 38 (Q): H 8.360 8.360 8.759 -0.399 RESID 39 (D): N 118.782 118.782 119.861 -1.079 RESID 39 (D): HA 4.388 4.388 4.413 -0.025 RESID 39 (D): C 178.158 178.158 178.557 -0.399 RESID 39 (D): CA 57.465 57.465 57.351 0.114 RESID 39 (D): CB 41.077 41.077 40.518 0.559 RESID 39 (D): H 7.819 7.819 7.751 0.068 RESID 40 (I): N 117.989 117.989 121.264 -3.275 RESID 40 (I): HA 3.554 3.554 3.714 -0.160 RESID 40 (I): C 176.908 176.908 178.159 -1.251 RESID 40 (I): CA 64.315 64.315 65.344 -1.029 RESID 40 (I): CB 36.541 36.541 37.844 -1.303 RESID 40 (I): H 7.463 7.463 7.714 -0.251 RESID 41 (R): N 119.009 119.009 118.341 0.668 RESID 41 (R): HA 3.852 3.852 4.212 -0.360 RESID 41 (R): C 178.951 178.951 179.030 -0.079 RESID 41 (R): CA 60.212 60.212 58.349 1.863 RESID 41 (R): CB 29.311 29.311 29.217 0.094 RESID 41 (R): H 7.906 7.906 8.218 -0.312 RESID 42 (D): N 120.482 120.482 119.393 1.089 RESID 42 (D): HA 4.394 4.394 4.467 -0.073 RESID 42 (D): C 179.216 179.216 178.850 0.366 RESID 42 (D): CA 57.542 57.542 57.099 0.443 RESID 42 (D): CB 40.597 40.597 40.722 -0.125 RESID 42 (D): H 8.344 8.344 7.647 0.697 RESID 43 (I): N 122.521 122.521 120.056 2.465 RESID 43 (I): HA 3.524 3.524 3.720 -0.196 RESID 43 (I): C 176.282 176.282 178.085 -1.803 RESID 43 (I): CA 65.488 65.488 65.448 0.040 RESID 43 (I): CB 38.049 38.049 38.418 -0.369 RESID 43 (I): H 8.519 8.519 7.892 0.627 RESID 44 (I): N 120.597 120.597 119.662 0.935 RESID 44 (I): HA 3.554 3.554 3.523 0.031 RESID 44 (I): C 177.941 177.941 177.809 0.132 RESID 44 (I): CA 64.518 64.518 64.790 -0.272 RESID 44 (I): CB 36.409 36.409 37.349 -0.940 RESID 44 (I): H 8.185 8.185 8.017 0.168 RESID 45 (K): N 118.708 118.708 120.450 -1.742 RESID 45 (K): HA 3.960 3.960 3.871 0.089 RESID 45 (K): C 178.855 178.855 179.015 -0.160 RESID 45 (K): CA 59.597 59.597 60.383 -0.785 RESID 45 (K): CB 32.085 32.085 32.306 -0.221 RESID 45 (K): H 7.923 7.923 8.323 -0.400 RESID 46 (S): N 113.741 113.741 114.067 -0.326 RESID 46 (S): HA 4.377 4.377 4.358 0.019 RESID 46 (S): C 175.729 175.729 176.427 -0.698 RESID 46 (S): CA 60.566 60.566 60.886 -0.320 RESID 46 (S): CB 63.479 63.479 62.874 0.605 RESID 46 (S): H 7.921 7.921 7.747 0.174 RESID 47 (M): N 119.745 119.745 120.854 -1.109 RESID 47 (M): HA 4.607 4.607 4.424 0.183 RESID 47 (M): C 177.557 177.557 177.527 0.030 RESID 47 (M): CA 55.646 55.646 55.797 -0.151 RESID 47 (M): CB 32.363 32.363 31.685 0.678 RESID 47 (M): H 7.855 7.855 7.683 0.172 RESID 48 (K): N 120.595 120.595 117.879 2.716 RESID 48 (K): HA 4.077 4.077 4.181 -0.104 RESID 48 (K): C 176.860 176.860 178.080 -1.220 RESID 48 (K): CA 58.000 58.000 58.524 -0.524 RESID 48 (K): CB 32.278 32.278 32.326 -0.048 RESID 48 (K): H 7.682 7.682 7.796 -0.114 RESID 49 (D): N 118.386 118.386 118.441 -0.055 RESID 49 (D): HA 4.593 4.593 4.578 0.015 RESID 49 (D): C 175.417 175.417 176.365 -0.948 RESID 49 (D): CA 55.131 55.131 55.451 -0.320 RESID 49 (D): CB 40.784 40.784 41.806 -1.022 RESID 49 (D): H 8.314 8.314 7.849 0.465 RESID 50 (N): N 115.136 115.136 117.995 -2.859 RESID 50 (N): HA 4.724 4.724 4.878 -0.154 RESID 50 (N): CA 53.047 53.047 53.050 -0.003 RESID 50 (N): CB 39.933 39.933 39.950 -0.017 RESID 50 (N): H 7.794 7.794 8.116 -0.322 RESID 51 (G): C 174.359 174.359 173.915 0.444 RESID 51 (G): CA 45.950 45.950 44.887 1.063 RESID 52 (K): N 122.683 122.683 120.896 1.787 RESID 52 (K): HA 4.561 4.561 4.589 -0.028 RESID 52 (K): CA 54.153 54.153 54.038 0.115 RESID 52 (K): CB 32.278 32.278 32.070 0.208 RESID 52 (K): H 8.035 8.035 7.628 0.407 RESID 53 (P): HA 5.083 5.083 5.392 -0.309 RESID 53 (P): C 175.345 175.345 175.996 -0.651 RESID 53 (P): CA 62.405 62.405 62.334 0.071 RESID 53 (P): CB 33.069 33.069 32.789 0.280 RESID 54 (L): N 118.103 118.103 118.994 -0.891 RESID 54 (L): HA 4.970 4.970 5.022 -0.052 RESID 54 (L): C 174.383 174.383 175.206 -0.823 RESID 54 (L): CA 54.011 54.011 54.598 -0.587 RESID 54 (L): CB 47.981 47.981 47.247 0.734 RESID 54 (L): H 8.138 8.138 8.498 -0.360 RESID 55 (V): N 124.786 124.786 121.637 3.149 RESID 55 (V): HA 4.407 4.407 4.410 -0.003 RESID 55 (V): C 173.469 173.469 173.896 -0.427 RESID 55 (V): CA 61.163 61.163 61.708 -0.545 RESID 55 (V): CB 32.868 32.868 33.904 -1.036 RESID 55 (V): H 8.877 8.877 8.897 -0.020 RESID 56 (V): N 126.202 126.202 127.748 -1.546 RESID 56 (V): HA 4.705 4.705 4.936 -0.231 RESID 56 (V): C 174.143 174.143 175.234 -1.091 RESID 56 (V): CA 59.298 59.298 60.743 -1.445 RESID 56 (V): CB 33.676 33.676 32.703 0.973 RESID 56 (V): H 8.912 8.912 8.458 0.454 RESID 57 (F): N 125.409 125.409 128.296 -2.887 RESID 57 (F): HA 4.838 4.838 4.680 0.158 RESID 57 (F): C 175.225 175.225 176.065 -0.840 RESID 57 (F): CA 57.230 57.230 57.673 -0.444 RESID 57 (F): CB 39.979 39.979 39.596 0.383 RESID 57 (F): H 8.909 8.909 8.974 -0.065 RESID 58 (V): N 124.333 124.333 126.019 -1.686 RESID 58 (V): HA 4.234 4.234 4.053 0.181 RESID 58 (V): C 174.046 174.046 175.745 -1.699 RESID 58 (V): CA 62.284 62.284 62.025 0.259 RESID 58 (V): CB 32.350 32.350 29.650 2.700 RESID 58 (V): H 8.847 8.847 8.531 0.316 RESID 59 (N): N 125.862 125.862 125.971 -0.109 RESID 59 (N): HA 4.916 4.916 4.599 0.317 RESID 59 (N): C 174.816 174.816 175.250 -0.434 RESID 59 (N): CA 52.167 52.167 52.764 -0.598 RESID 59 (N): CB 38.342 38.342 38.005 0.337 RESID 59 (N): H 8.551 8.551 8.226 0.325 RESID 60 (G): N 111.646 111.646 111.721 -0.075 RESID 60 (G): C 174.070 174.070 173.363 0.707 RESID 60 (G): CA 45.539 45.539 45.293 0.246 RESID 60 (G): H 8.624 8.624 8.039 0.585 RESID 61 (A): N 121.558 121.558 122.647 -1.089 RESID 61 (A): HA 4.281 4.281 4.507 -0.226 RESID 61 (A): C 176.772 176.772 177.040 -0.268 RESID 61 (A): CA 52.307 52.307 51.163 1.144 RESID 61 (A): CB 18.467 18.467 20.577 -2.110 RESID 61 (A): H 7.241 7.241 7.334 -0.093 RESID 62 (S): N 117.883 117.883 117.526 0.357 RESID 62 (S): HA 4.559 4.559 4.475 0.084 RESID 62 (S): CA 56.879 56.879 57.053 -0.174 RESID 62 (S): CB 65.213 65.213 63.911 1.302 RESID 62 (S): H 8.926 8.926 8.277 0.649 RESID 63 (Q): HA 3.939 3.939 4.065 -0.126 RESID 63 (Q): CA 58.673 58.673 59.387 -0.714 RESID 63 (Q): CB 28.029 28.029 28.321 -0.292 RESID 64 (N): HA 4.485 4.485 4.438 0.047 RESID 64 (N): C 177.028 177.028 177.342 -0.314 RESID 64 (N): CA 56.169 56.169 56.331 -0.163 RESID 64 (N): CB 38.226 38.226 37.444 0.782 RESID 65 (D): N 121.501 121.501 119.036 2.465 RESID 65 (D): HA 4.360 4.360 4.733 -0.373 RESID 65 (D): C 177.773 177.773 178.070 -0.297 RESID 65 (D): CA 57.536 57.536 55.842 1.694 RESID 65 (D): CB 40.276 40.276 40.360 -0.084 RESID 65 (D): H 7.817 7.817 7.746 0.071 RESID 66 (V): N 120.142 120.142 122.015 -1.873 RESID 66 (V): HA 3.356 3.356 3.570 -0.214 RESID 66 (V): C 177.749 177.749 177.769 -0.020 RESID 66 (V): CA 66.871 66.871 66.881 -0.010 RESID 66 (V): CB 31.330 31.330 31.551 -0.221 RESID 66 (V): H 7.815 7.815 8.153 -0.338 RESID 67 (N): N 119.575 119.575 117.952 1.623 RESID 67 (N): HA 4.419 4.419 4.476 -0.057 RESID 67 (N): C 177.413 177.413 178.040 -0.627 RESID 67 (N): CA 56.299 56.299 56.138 0.161 RESID 67 (N): CB 37.746 37.746 38.023 -0.277 RESID 67 (N): H 8.359 8.359 8.382 -0.023 RESID 68 (E): N 121.218 121.218 121.188 0.030 RESID 68 (E): HA 4.134 4.134 3.980 0.154 RESID 68 (E): C 178.519 178.519 178.570 -0.051 RESID 68 (E): CA 59.631 59.631 59.334 0.297 RESID 68 (E): CB 28.972 28.972 29.543 -0.571 RESID 68 (E): H 8.348 8.348 7.828 0.520 RESID 69 (F): N 119.235 119.235 120.299 -1.064 RESID 69 (F): HA 3.764 3.764 3.932 -0.168 RESID 69 (F): C 175.946 175.946 177.262 -1.316 RESID 69 (F): CA 61.755 61.755 61.577 0.178 RESID 69 (F): CB 38.206 38.206 39.097 -0.891 RESID 69 (F): H 8.206 8.206 8.168 0.038 RESID 70 (Q): N 116.573 116.573 117.082 -0.509 RESID 70 (Q): HA 3.292 3.292 3.138 0.154 RESID 70 (Q): C 177.941 177.941 178.523 -0.582 RESID 70 (Q): CA 59.438 59.438 59.031 0.407 RESID 70 (Q): CB 28.909 28.909 28.501 0.408 RESID 70 (Q): H 8.045 8.045 8.040 0.005 RESID 71 (N): N 118.046 118.046 118.862 -0.816 RESID 71 (N): HA 4.414 4.414 4.415 -0.001 RESID 71 (N): C 178.206 178.206 177.543 0.663 RESID 71 (N): CA 55.980 55.980 56.176 -0.196 RESID 71 (N): CB 38.176 38.176 38.181 -0.005 RESID 71 (N): H 8.305 8.305 8.310 -0.005 RESID 72 (E): N 121.444 121.444 120.106 1.338 RESID 72 (E): HA 4.019 4.019 4.000 0.019 RESID 72 (E): C 178.086 178.086 178.608 -0.522 RESID 72 (E): CA 58.742 58.742 59.014 -0.272 RESID 72 (E): CB 28.947 28.947 29.212 -0.265 RESID 72 (E): H 8.488 8.488 7.991 0.497 RESID 73 (A): N 121.841 121.841 123.610 -1.769 RESID 73 (A): HA 3.644 3.644 3.857 -0.213 RESID 73 (A): C 179.576 179.576 179.515 0.061 RESID 73 (A): CA 55.743 55.743 55.188 0.555 RESID 73 (A): CB 17.209 17.209 18.204 -0.995 RESID 73 (A): H 8.524 8.524 7.658 0.866 RESID 74 (K): N 116.743 116.743 118.001 -1.258 RESID 74 (K): HA 4.202 4.202 4.164 0.038 RESID 74 (K): C 180.000 180.000 178.782 1.218 RESID 74 (K): CA 59.147 59.147 58.909 0.238 RESID 74 (K): CB 32.437 32.437 32.446 -0.009 RESID 74 (K): H 7.756 7.756 8.127 -0.371 RESID 75 (K): N 120.312 120.312 117.765 2.547 RESID 75 (K): HA 4.004 4.004 4.306 -0.302 RESID 75 (K): C 178.326 178.326 177.943 0.383 RESID 75 (K): CA 59.178 59.178 58.118 1.060 RESID 75 (K): CB 32.306 32.306 32.453 -0.147 RESID 75 (K): H 7.697 7.697 7.810 -0.113 RESID 76 (E): N 114.648 114.648 118.029 -3.381 RESID 76 (E): HA 4.469 4.469 4.393 0.076 RESID 76 (E): C 176.331 176.331 176.127 0.204 RESID 76 (E): CA 55.132 55.132 55.486 -0.354 RESID 76 (E): CB 29.889 29.889 29.737 0.152 RESID 76 (E): H 7.865 7.865 7.540 0.325 RESID 77 (G): N 108.984 108.984 108.079 0.905 RESID 77 (G): C 174.672 174.672 174.388 0.284 RESID 77 (G): CA 46.469 46.469 45.822 0.647 RESID 77 (G): H 7.799 7.799 7.825 -0.026 RESID 78 (V): N 122.181 122.181 119.964 2.217 RESID 78 (V): HA 4.100 4.100 4.156 -0.056 RESID 78 (V): C 175.249 175.249 175.624 -0.375 RESID 78 (V): CA 61.784 61.784 61.501 0.283 RESID 78 (V): CB 33.569 33.569 33.161 0.408 RESID 78 (V): H 8.365 8.365 7.954 0.411 RESID 79 (S): N 123.710 123.710 123.202 0.508 RESID 79 (S): HA 4.514 4.514 4.644 -0.130 RESID 79 (S): C 172.844 172.844 173.158 -0.314 RESID 79 (S): CA 58.149 58.149 58.315 -0.166 RESID 79 (S): CB 63.880 63.880 64.115 -0.235 RESID 79 (S): H 8.648 8.648 8.553 0.095 RESID 80 (Y): N 119.009 119.009 118.211 0.798 RESID 80 (Y): HA 5.876 5.876 5.462 0.414 RESID 80 (Y): C 172.772 172.772 174.024 -1.252 RESID 80 (Y): CA 55.520 55.520 56.326 -0.806 RESID 80 (Y): CB 41.612 41.612 42.024 -0.412 RESID 80 (Y): H 7.969 7.969 7.935 0.034 RESID 81 (D): N 120.595 120.595 123.959 -3.364 RESID 81 (D): HA 4.916 4.916 4.915 0.001 RESID 81 (D): C 173.998 173.998 174.907 -0.909 RESID 81 (D): CA 52.537 52.537 53.693 -1.156 RESID 81 (D): CB 44.729 44.729 44.204 0.525 RESID 81 (D): H 8.564 8.564 8.856 -0.292 RESID 82 (V): N 121.048 121.048 124.792 -3.744 RESID 82 (V): HA 4.815 4.815 4.112 0.703 RESID 82 (V): C 174.527 174.527 175.472 -0.945 RESID 82 (V): CA 61.454 61.454 62.537 -1.083 RESID 82 (V): CB 34.085 34.085 31.913 2.172 RESID 82 (V): H 8.632 8.632 8.669 -0.037 RESID 83 (L): N 131.572 131.572 131.751 -0.179 RESID 83 (L): HA 4.621 4.621 4.685 -0.064 RESID 83 (L): C 172.484 172.484 174.817 -2.333 RESID 83 (L): CA 53.568 53.568 53.990 -0.422 RESID 83 (L): CB 44.551 44.551 43.428 1.123 RESID 83 (L): H 9.160 9.160 8.700 0.460 RESID 84 (K): N 126.882 126.882 128.165 -1.283 RESID 84 (K): HA 5.431 5.431 4.930 0.501 RESID 84 (K): C 175.609 175.609 175.447 0.162 RESID 84 (K): CA 54.252 54.252 55.472 -1.220 RESID 84 (K): CB 34.035 34.035 32.888 1.147 RESID 84 (K): H 8.618 8.618 8.623 -0.005 RESID 85 (S): N 116.290 116.290 120.248 -3.958 RESID 85 (S): HA 4.697 4.697 4.762 -0.065 RESID 85 (S): C 174.046 174.046 173.446 0.600 RESID 85 (S): CA 57.502 57.502 57.573 -0.071 RESID 85 (S): CB 64.030 64.030 66.481 -2.451 RESID 85 (S): H 7.909 7.909 8.655 -0.746 RESID 86 (T): N 115.497 115.497 115.048 0.449 RESID 86 (T): HA 4.349 4.349 4.537 -0.188 RESID 86 (T): C 172.147 172.147 173.552 -1.405 RESID 86 (T): CA 61.225 61.225 61.191 0.034 RESID 86 (T): CB 68.857 68.857 68.756 0.101 RESID 86 (T): H 8.782 8.782 8.481 0.301 RESID 87 (D): N 124.446 124.446 125.244 -0.798 RESID 87 (D): HA 5.172 5.172 4.849 0.323 RESID 87 (D): CA 50.526 50.526 51.956 -1.429 RESID 87 (D): CB 42.355 42.355 43.462 -1.107 RESID 87 (D): H 8.731 8.731 8.159 0.572 RESID 88 (P): HA 4.082 4.082 4.324 -0.242 RESID 88 (P): C 178.759 178.759 177.654 1.105 RESID 88 (P): CA 64.996 64.996 65.059 -0.063 RESID 88 (P): CB 32.253 32.253 32.576 -0.323 RESID 89 (E): N 119.745 119.745 117.203 2.542 RESID 89 (E): HA 4.168 4.168 4.130 0.038 RESID 89 (E): C 178.446 178.446 178.597 -0.151 RESID 89 (E): CA 58.996 58.996 58.643 0.353 RESID 89 (E): CB 28.433 28.433 28.698 -0.265 RESID 89 (E): H 8.098 8.098 7.992 0.106 RESID 90 (E): N 122.691 122.691 122.222 0.469 RESID 90 (E): HA 4.051 4.051 4.373 -0.322 RESID 90 (E): C 178.711 178.711 178.789 -0.078 RESID 90 (E): CA 59.006 59.006 58.760 0.246 RESID 90 (E): CB 29.674 29.674 29.944 -0.270 RESID 90 (E): H 7.385 7.385 7.948 -0.563 RESID 91 (L): N 116.573 116.573 118.661 -2.088 RESID 91 (L): HA 3.869 3.869 4.012 -0.143 RESID 91 (L): C 177.845 177.845 179.378 -1.533 RESID 91 (L): CA 58.367 58.367 57.818 0.549 RESID 91 (L): CB 43.623 43.623 41.855 1.768 RESID 91 (L): H 8.193 8.193 8.177 0.016 RESID 92 (T): N 114.081 114.081 114.545 -0.464 RESID 92 (T): HA 3.730 3.730 4.077 -0.347 RESID 92 (T): C 178.158 178.158 176.301 1.857 RESID 92 (T): CA 67.738 67.738 67.087 0.651 RESID 92 (T): CB 68.875 68.875 68.783 0.092 RESID 92 (T): H 8.049 8.049 7.595 0.454 RESID 93 (Q): N 120.734 120.734 120.497 0.237 RESID 93 (Q): HA 4.023 4.023 4.026 -0.003 RESID 93 (Q): C 178.374 178.374 178.185 0.189 RESID 93 (Q): CA 59.177 59.177 58.806 0.371 RESID 93 (Q): CB 27.867 27.867 28.208 -0.341 RESID 93 (Q): H 8.193 8.193 7.819 0.374 RESID 94 (R): N 118.386 118.386 119.863 -1.477 RESID 94 (R): HA 4.143 4.143 4.306 -0.163 RESID 94 (R): C 179.985 179.985 178.852 1.133 RESID 94 (R): CA 57.787 57.787 57.885 -0.098 RESID 94 (R): CB 29.483 29.483 29.453 0.029 RESID 94 (R): H 8.438 8.438 8.291 0.147 RESID 95 (V): N 121.388 121.388 119.882 1.506 RESID 95 (V): HA 3.359 3.359 3.635 -0.276 RESID 95 (V): C 176.547 176.547 177.578 -1.031 RESID 95 (V): CA 67.427 67.427 66.261 1.166 RESID 95 (V): CB 31.740 31.740 31.007 0.733 RESID 95 (V): H 8.262 8.262 7.494 0.768 RESID 96 (R): N 118.714 118.714 118.564 0.150 RESID 96 (R): HA 4.012 4.012 3.627 0.385 RESID 96 (R): C 179.144 179.144 178.340 0.804 RESID 96 (R): CA 59.666 59.666 59.209 0.457 RESID 96 (R): CB 30.177 30.177 29.656 0.521 RESID 96 (R): H 7.930 7.930 7.770 0.160 RESID 97 (E): N 118.159 118.159 119.597 -1.438 RESID 97 (E): HA 3.998 3.998 4.019 -0.021 RESID 97 (E): C 178.519 178.519 178.674 -0.155 RESID 97 (E): CA 59.064 59.064 58.492 0.572 RESID 97 (E): CB 29.591 29.591 28.977 0.614 RESID 97 (E): H 8.258 8.258 8.130 0.128 RESID 98 (F): N 121.048 121.048 122.285 -1.237 RESID 98 (F): HA 4.153 4.153 4.299 -0.146 RESID 98 (F): C 177.148 177.148 177.073 0.075 RESID 98 (F): CA 61.212 61.212 60.809 0.403 RESID 98 (F): CB 39.860 39.860 39.520 0.340 RESID 98 (F): H 8.152 8.152 7.882 0.270 RESID 99 (L): N 117.083 117.083 117.332 -0.249 RESID 99 (L): HA 3.754 3.754 3.689 0.065 RESID 99 (L): C 178.470 178.470 178.736 -0.266 RESID 99 (L): CA 56.290 56.290 56.489 -0.199 RESID 99 (L): CB 41.003 41.003 41.081 -0.078 RESID 99 (L): H 7.980 7.980 7.931 0.049 RESID 100 (K): N 120.538 120.538 119.345 1.193 RESID 100 (K): HA 4.127 4.127 3.940 0.187 RESID 100 (K): C 178.519 178.519 177.801 0.718 RESID 100 (K): CA 59.128 59.128 59.419 -0.291 RESID 100 (K): CB 32.034 32.034 32.697 -0.663 RESID 100 (K): H 7.884 7.884 7.765 0.119 RESID 101 (T): N 111.476 111.476 111.603 -0.127 RESID 101 (T): HA 4.186 4.186 4.143 0.043 RESID 101 (T): C 175.297 175.297 175.984 -0.687 RESID 101 (T): CA 63.285 63.285 64.744 -1.459 RESID 101 (T): CB 69.257 69.257 69.446 -0.189 RESID 101 (T): H 7.854 7.854 7.652 0.202 RESID 102 (A): N 124.390 124.390 122.350 2.040 RESID 102 (A): HA 4.045 4.045 4.300 -0.255 RESID 102 (A): C 178.014 178.014 179.148 -1.134 RESID 102 (A): CA 53.472 53.472 53.272 0.200 RESID 102 (A): CB 18.606 18.606 18.417 0.189 RESID 102 (A): H 7.873 7.873 7.482 0.391 RESID 103 (G): N 105.868 105.868 107.014 -1.146 RESID 103 (G): C 174.143 174.143 175.261 -1.118 RESID 103 (G): CA 45.564 45.564 45.531 0.033 RESID 103 (G): H 7.980 7.980 7.528 0.452 RESID 104 (S): N 115.271 115.271 118.310 -3.039 RESID 104 (S): HA 4.430 4.430 4.547 -0.117 RESID 104 (S): C 174.575 174.575 174.054 0.521 RESID 104 (S): CA 58.755 58.755 56.783 1.972 RESID 104 (S): CB 63.523 63.523 61.582 1.941 RESID 104 (S): H 7.941 7.941 7.716 0.225 RESID 105 (L): N 123.200 123.200 127.825 -4.625 RESID 105 (L): HA 4.340 4.340 4.221 0.119 RESID 105 (L): C 177.172 177.172 177.342 -0.170 RESID 105 (L): CA 54.975 54.975 56.069 -1.094 RESID 105 (L): CB 42.065 42.065 41.978 0.087 RESID 105 (L): H 8.194 8.194 7.537 0.657 RESID 106 (E): N 120.595 120.595 117.974 2.621 RESID 106 (E): HA 4.187 4.187 3.992 0.195 RESID 106 (E): C 173.974 173.974 175.887 -1.913 RESID 106 (E): CA 56.702 56.702 57.113 -0.411 RESID 106 (E): CB 30.185 30.185 27.987 2.198 RESID 106 (E): H 8.248 8.248 8.661 -0.413 RESID 107 (H): N 125.693 125.693 120.069 5.624 RESID 107 (H): HA 4.396 4.396 4.375 0.021 RESID 107 (H): CA 57.441 57.441 56.930 0.511 RESID 107 (H): CB 30.442 30.442 29.808 0.634 RESID 107 (H): H 7.963 7.963 7.610 0.353 N HA C CA CB H RESID 3 (K): 2.334 -0.250 -0.194 0.194 -2.258 0.245 RESID 4 (V): -1.666 0.714 -0.051 -1.234 0.801 -0.243 RESID 5 (L): 1.668 -0.201 -1.585 -0.345 -0.945 -0.187 RESID 6 (L): -1.280 0.011 -1.126 -0.021 1.343 0.074 RESID 7 (V): -2.368 0.519 -0.906 -1.220 1.430 0.331 RESID 8 (I): -1.963 0.128 -0.377 -0.513 0.363 0.026 RESID 9 (S): -0.472 0.028 0.761 0.507 0.218 0.022 RESID 10 (T): -1.255 -0.056 -0.041 -1.139 -0.090 -0.584 RESID 11 (D): -1.153 0.040 ----- -1.124 -0.509 0.205 RESID 12 (T): ----- 0.087 0.595 -1.966 -0.414 ----- RESID 13 (N): 1.054 0.038 0.720 -0.232 0.606 0.012 RESID 14 (I): 0.739 0.043 -0.310 0.502 0.037 0.247 RESID 15 (I): -1.195 -0.075 -1.237 -2.442 -0.635 -0.350 RESID 16 (S): -1.446 -0.018 -0.348 -0.631 -0.152 -0.175 RESID 17 (S): -2.272 -0.116 -0.036 -0.651 -0.240 0.120 RESID 18 (V): -0.369 -0.043 0.383 -0.016 0.171 0.350 RESID 19 (Q): 0.525 0.260 -0.360 0.269 0.094 0.287 RESID 20 (E): -0.419 -0.036 -0.612 -0.337 -0.238 -0.032 RESID 21 (R): -0.634 0.032 -0.019 -0.676 -0.394 -0.088 RESID 22 (A): 0.252 -0.091 -0.709 -0.102 -0.866 0.044 RESID 23 (K): -0.512 -0.171 -0.445 0.000 -0.362 0.100 RESID 24 (H): -0.929 0.051 ----- -0.777 0.628 -0.225 RESID 25 (N): ----- 0.069 -1.213 0.043 1.815 ----- RESID 26 (Y): -1.723 0.031 ----- 0.370 1.570 0.265 RESID 27 (P): ----- -0.148 -0.983 0.175 -0.441 ----- RESID 28 (G): 1.939 ----- ----- 0.648 ----- -0.198 RESID 29 (R): ----- 0.129 ----- -1.109 -0.892 ----- RESID 30 (Y): ----- 0.056 -1.857 4.833 -1.274 ----- RESID 31 (I): -0.239 0.109 0.132 -1.057 1.213 -0.093 RESID 32 (R): -3.253 -0.043 0.701 -0.255 0.091 0.082 RESID 33 (T): 2.014 -0.027 -0.591 0.982 -0.772 0.051 RESID 34 (A): -0.787 0.117 -0.250 -0.239 0.235 0.020 RESID 35 (T): -1.142 -0.080 -1.096 0.466 1.120 1.790 RESID 36 (S): -1.260 -0.079 0.541 -0.379 0.802 0.015 RESID 37 (S): -0.714 -0.104 0.243 0.476 -0.468 -0.046 RESID 38 (Q): 0.220 -0.184 -0.820 -0.454 -0.090 -0.399 RESID 39 (D): -1.079 -0.025 -0.399 0.114 0.559 0.068 RESID 40 (I): -3.275 -0.160 -1.251 -1.029 -1.303 -0.251 RESID 41 (R): 0.668 -0.360 -0.079 1.863 0.094 -0.312 RESID 42 (D): 1.089 -0.073 0.366 0.443 -0.125 0.697 RESID 43 (I): 2.465 -0.196 -1.803 0.040 -0.369 0.627 RESID 44 (I): 0.935 0.031 0.132 -0.272 -0.940 0.168 RESID 45 (K): -1.742 0.089 -0.160 -0.785 -0.221 -0.400 RESID 46 (S): -0.326 0.019 -0.698 -0.320 0.605 0.174 RESID 47 (M): -1.109 0.183 0.030 -0.151 0.678 0.172 RESID 48 (K): 2.716 -0.104 -1.220 -0.524 -0.048 -0.114 RESID 49 (D): -0.055 0.015 -0.948 -0.320 -1.022 0.465 RESID 50 (N): -2.859 -0.154 ----- -0.003 -0.017 -0.322 RESID 51 (G): ----- ----- 0.444 1.063 ----- ----- RESID 52 (K): 1.787 -0.028 ----- 0.115 0.208 0.407 RESID 53 (P): ----- -0.309 -0.651 0.071 0.280 ----- RESID 54 (L): -0.891 -0.052 -0.823 -0.587 0.734 -0.360 RESID 55 (V): 3.149 -0.003 -0.427 -0.545 -1.036 -0.020 RESID 56 (V): -1.546 -0.231 -1.091 -1.445 0.973 0.454 RESID 57 (F): -2.887 0.158 -0.840 -0.444 0.383 -0.065 RESID 58 (V): -1.686 0.181 -1.699 0.259 2.700 0.316 RESID 59 (N): -0.109 0.317 -0.434 -0.598 0.337 0.325 RESID 60 (G): -0.075 ----- 0.707 0.246 ----- 0.585 RESID 61 (A): -1.089 -0.226 -0.268 1.144 -2.110 -0.093 RESID 62 (S): 0.357 0.084 ----- -0.174 1.302 0.649 RESID 63 (Q): ----- -0.126 ----- -0.714 -0.292 ----- RESID 64 (N): ----- 0.047 -0.314 -0.163 0.782 ----- RESID 65 (D): 2.465 -0.373 -0.297 1.694 -0.084 0.071 RESID 66 (V): -1.873 -0.214 -0.020 -0.010 -0.221 -0.338 RESID 67 (N): 1.623 -0.057 -0.627 0.161 -0.277 -0.023 RESID 68 (E): 0.030 0.154 -0.051 0.297 -0.571 0.520 RESID 69 (F): -1.064 -0.168 -1.316 0.178 -0.891 0.038 RESID 70 (Q): -0.509 0.154 -0.582 0.407 0.408 0.005 RESID 71 (N): -0.816 -0.001 0.663 -0.196 -0.005 -0.005 RESID 72 (E): 1.338 0.019 -0.522 -0.272 -0.265 0.497 RESID 73 (A): -1.769 -0.213 0.061 0.555 -0.995 0.866 RESID 74 (K): -1.258 0.038 1.218 0.238 -0.009 -0.371 RESID 75 (K): 2.547 -0.302 0.383 1.060 -0.147 -0.113 RESID 76 (E): -3.381 0.076 0.204 -0.354 0.152 0.325 RESID 77 (G): 0.905 ----- 0.284 0.647 ----- -0.026 RESID 78 (V): 2.217 -0.056 -0.375 0.283 0.408 0.411 RESID 79 (S): 0.508 -0.130 -0.314 -0.166 -0.235 0.095 RESID 80 (Y): 0.798 0.414 -1.252 -0.806 -0.412 0.034 RESID 81 (D): -3.364 0.001 -0.909 -1.156 0.525 -0.292 RESID 82 (V): -3.744 0.703 -0.945 -1.083 2.172 -0.037 RESID 83 (L): -0.179 -0.064 -2.333 -0.422 1.123 0.460 RESID 84 (K): -1.283 0.501 0.162 -1.220 1.147 -0.005 RESID 85 (S): -3.958 -0.065 0.600 -0.071 -2.451 -0.746 RESID 86 (T): 0.449 -0.188 -1.405 0.034 0.101 0.301 RESID 87 (D): -0.798 0.323 ----- -1.429 -1.107 0.572 RESID 88 (P): ----- -0.242 1.105 -0.063 -0.323 ----- RESID 89 (E): 2.542 0.038 -0.151 0.353 -0.265 0.106 RESID 90 (E): 0.469 -0.322 -0.078 0.246 -0.270 -0.563 RESID 91 (L): -2.088 -0.143 -1.533 0.549 1.768 0.016 RESID 92 (T): -0.464 -0.347 1.857 0.651 0.092 0.454 RESID 93 (Q): 0.237 -0.003 0.189 0.371 -0.341 0.374 RESID 94 (R): -1.477 -0.163 1.133 -0.098 0.029 0.147 RESID 95 (V): 1.506 -0.276 -1.031 1.166 0.733 0.768 RESID 96 (R): 0.150 0.385 0.804 0.457 0.521 0.160 RESID 97 (E): -1.438 -0.021 -0.155 0.572 0.614 0.128 RESID 98 (F): -1.237 -0.146 0.075 0.403 0.340 0.270 RESID 99 (L): -0.249 0.065 -0.266 -0.199 -0.078 0.049 RESID 100 (K): 1.193 0.187 0.718 -0.291 -0.663 0.119 RESID 101 (T): -0.127 0.043 -0.687 -1.459 -0.189 0.202 RESID 102 (A): 2.040 -0.255 -1.134 0.200 0.189 0.391 RESID 103 (G): -1.146 ----- -1.118 0.033 ----- 0.452 RESID 104 (S): -3.039 -0.117 0.521 1.972 1.941 0.225 RESID 105 (L): -4.625 0.119 -0.170 -1.094 0.087 0.657 RESID 106 (E): 2.621 0.195 -1.913 -0.411 2.198 -0.413 RESID 107 (H): 5.624 0.021 ----- 0.511 0.634 0.353 DATA CS_STAT_INFO N RMS: 1.826 ppm Count: 95 Average Difference: 0.342 +/- 1.803 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 100 Average Difference: 0.006 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 95 Average Difference: 0.365 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 106 Average Difference: 0.086 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 100 Average Difference: -0.090 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 95 Average Difference: -0.115 +/- 0.360 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 171.617 -1.610 RESID 2 (G): CA 43.762 43.762 45.264 -1.502 RESID 3 (K): N 121.714 121.714 120.602 1.112 RESID 3 (K): HA 4.759 4.759 5.360 -0.601 RESID 3 (K): C 174.575 174.575 174.991 -0.416 RESID 3 (K): CA 55.894 55.894 54.744 1.150 RESID 3 (K): CB 34.690 34.690 36.965 -2.275 RESID 3 (K): H 8.349 8.349 8.155 0.194 RESID 4 (V): N 120.652 120.652 123.703 -3.051 RESID 4 (V): HA 5.313 5.313 4.721 0.592 RESID 4 (V): C 174.119 174.119 174.114 0.005 RESID 4 (V): CA 60.007 60.007 61.081 -1.074 RESID 4 (V): CB 35.415 35.415 34.921 0.494 RESID 4 (V): H 8.213 8.213 8.629 -0.416 RESID 5 (L): N 129.714 129.714 127.202 2.512 RESID 5 (L): HA 4.475 4.475 4.410 0.065 RESID 5 (L): C 173.133 173.133 174.493 -1.360 RESID 5 (L): CA 52.661 52.661 52.972 -0.311 RESID 5 (L): CB 41.799 41.799 42.880 -1.081 RESID 5 (L): H 8.400 8.400 8.257 0.143 RESID 6 (L): N 129.544 129.544 130.680 -1.136 RESID 6 (L): HA 4.557 4.557 4.458 0.099 RESID 6 (L): C 173.758 173.758 174.798 -1.040 RESID 6 (L): CA 53.528 53.528 53.545 -0.017 RESID 6 (L): CB 43.517 43.517 42.038 1.479 RESID 6 (L): H 8.854 8.854 8.810 0.044 RESID 7 (V): N 126.599 126.599 128.854 -2.255 RESID 7 (V): HA 4.495 4.495 3.894 0.601 RESID 7 (V): C 174.022 174.022 174.568 -0.546 RESID 7 (V): CA 61.676 61.676 62.779 -1.103 RESID 7 (V): CB 32.228 32.228 30.799 1.429 RESID 7 (V): H 8.931 8.931 8.610 0.321 RESID 8 (I): N 126.316 126.316 129.256 -2.940 RESID 8 (I): HA 4.558 4.558 4.389 0.169 RESID 8 (I): C 174.575 174.575 174.538 0.037 RESID 8 (I): CA 59.755 59.755 60.398 -0.643 RESID 8 (I): CB 41.057 41.057 40.610 0.447 RESID 8 (I): H 8.846 8.846 8.704 0.142 RESID 9 (S): N 117.819 117.819 120.860 -3.041 RESID 9 (S): HA 4.823 4.823 4.888 -0.065 RESID 9 (S): C 175.176 175.176 174.710 0.466 RESID 9 (S): CA 56.959 56.959 57.420 -0.462 RESID 9 (S): CB 65.618 65.618 66.648 -1.030 RESID 9 (S): H 8.537 8.537 8.594 -0.057 RESID 10 (T): N 114.455 114.455 117.118 -2.663 RESID 10 (T): HA 4.326 4.326 4.079 0.247 RESID 10 (T): C 173.710 173.710 174.718 -1.008 RESID 10 (T): CA 62.303 62.303 65.022 -2.719 RESID 10 (T): CB 68.721 68.721 68.987 -0.266 RESID 10 (T): H 7.930 7.930 8.647 -0.717 RESID 11 (D): N 120.935 120.935 122.443 -1.508 RESID 11 (D): HA 4.965 4.965 4.732 0.233 RESID 11 (D): CA 52.772 52.772 54.098 -1.326 RESID 11 (D): CB 42.329 42.329 40.469 1.860 RESID 11 (D): H 7.713 7.713 8.177 -0.464 RESID 12 (T): HA 4.003 4.003 4.099 -0.096 RESID 12 (T): C 176.141 176.141 175.171 0.970 RESID 12 (T): CA 64.742 64.742 65.892 -1.150 RESID 12 (T): CB 68.620 68.620 69.011 -0.391 RESID 13 (N): N 121.260 121.260 119.396 1.864 RESID 13 (N): HA 4.547 4.547 4.490 0.057 RESID 13 (N): C 177.821 177.821 176.664 1.157 RESID 13 (N): CA 56.017 56.017 56.451 -0.434 RESID 13 (N): CB 38.150 38.150 37.711 0.439 RESID 13 (N): H 8.618 8.618 8.513 0.105 RESID 14 (I): N 120.595 120.595 120.499 0.096 RESID 14 (I): HA 3.924 3.924 3.843 0.081 RESID 14 (I): C 177.533 177.533 177.725 -0.192 RESID 14 (I): CA 63.172 63.172 63.249 -0.077 RESID 14 (I): CB 37.182 37.182 37.206 -0.024 RESID 14 (I): H 7.728 7.728 7.534 0.194 RESID 15 (I): N 118.896 118.896 120.605 -1.709 RESID 15 (I): HA 3.612 3.612 3.740 -0.128 RESID 15 (I): C 177.052 177.052 178.351 -1.299 RESID 15 (I): CA 63.429 63.429 65.995 -2.566 RESID 15 (I): CB 36.900 36.900 37.637 -0.737 RESID 15 (I): H 7.452 7.452 7.793 -0.341 RESID 16 (S): N 114.833 114.833 114.863 -0.030 RESID 16 (S): HA 4.057 4.057 4.062 -0.005 RESID 16 (S): C 176.427 176.427 177.009 -0.582 RESID 16 (S): CA 61.598 61.598 61.961 -0.363 RESID 16 (S): CB 62.681 62.681 62.795 -0.114 RESID 16 (S): H 7.981 7.981 7.887 0.094 RESID 17 (S): N 116.552 116.552 118.615 -2.063 RESID 17 (S): HA 4.250 4.250 4.220 0.030 RESID 17 (S): C 176.908 176.908 177.037 -0.129 RESID 17 (S): CA 61.301 61.301 61.976 -0.675 RESID 17 (S): CB 62.948 62.948 62.904 0.044 RESID 17 (S): H 7.732 7.732 7.996 -0.264 RESID 18 (V): N 121.898 121.898 122.398 -0.500 RESID 18 (V): HA 3.671 3.671 3.707 -0.036 RESID 18 (V): C 178.014 178.014 177.953 0.061 RESID 18 (V): CA 66.150 66.150 66.355 -0.205 RESID 18 (V): CB 31.615 31.615 31.544 0.070 RESID 18 (V): H 8.115 8.115 8.095 0.020 RESID 19 (Q): N 120.652 120.652 120.081 0.571 RESID 19 (Q): HA 3.250 3.250 3.128 0.122 RESID 19 (Q): C 177.581 177.581 178.029 -0.448 RESID 19 (Q): CA 59.410 59.410 59.219 0.191 RESID 19 (Q): CB 28.150 28.150 27.988 0.162 RESID 19 (Q): H 8.293 8.293 7.870 0.423 RESID 20 (E): N 118.756 118.756 118.431 0.325 RESID 20 (E): HA 3.927 3.927 3.967 -0.040 RESID 20 (E): C 178.783 178.783 179.166 -0.383 RESID 20 (E): CA 58.953 58.953 58.967 -0.014 RESID 20 (E): CB 29.061 29.061 29.367 -0.306 RESID 20 (E): H 7.929 7.929 7.911 0.018 RESID 21 (R): N 118.499 118.499 120.385 -1.886 RESID 21 (R): HA 4.080 4.080 4.072 0.007 RESID 21 (R): C 178.615 178.615 177.980 0.635 RESID 21 (R): CA 58.730 58.730 59.280 -0.550 RESID 21 (R): CB 29.846 29.846 30.245 -0.399 RESID 21 (R): H 7.664 7.664 7.862 -0.198 RESID 22 (A): N 122.068 122.068 121.407 0.661 RESID 22 (A): HA 4.389 4.389 4.327 0.062 RESID 22 (A): C 178.903 178.903 179.749 -0.846 RESID 22 (A): CA 55.271 55.271 54.974 0.297 RESID 22 (A): CB 17.817 17.817 18.533 -0.716 RESID 22 (A): H 8.276 8.276 8.083 0.193 RESID 23 (K): N 116.347 116.347 116.417 -0.070 RESID 23 (K): HA 4.172 4.172 4.165 0.007 RESID 23 (K): C 177.773 177.773 177.986 -0.213 RESID 23 (K): CA 58.686 58.686 59.008 -0.322 RESID 23 (K): CB 32.287 32.287 32.468 -0.181 RESID 23 (K): H 8.156 8.156 8.066 0.090 RESID 24 (H): N 116.403 116.403 117.654 -1.251 RESID 24 (H): HA 4.420 4.420 4.513 -0.093 RESID 24 (H): CA 57.931 57.931 58.637 -0.706 RESID 24 (H): CB 30.724 30.724 30.545 0.179 RESID 24 (H): H 7.588 7.588 7.697 -0.109 RESID 25 (N): HA 4.568 4.568 4.450 0.118 RESID 25 (N): C 173.902 173.902 174.132 -0.230 RESID 25 (N): CA 54.153 54.153 54.089 0.064 RESID 25 (N): CB 41.028 41.028 39.051 1.977 RESID 26 (Y): N 118.565 118.565 117.830 0.735 RESID 26 (Y): HA 4.996 4.996 4.842 0.154 RESID 26 (Y): CA 55.793 55.793 54.952 0.841 RESID 26 (Y): CB 39.387 39.387 40.052 -0.665 RESID 26 (Y): H 8.039 8.039 7.748 0.291 RESID 27 (P): HA 4.442 4.442 4.527 -0.085 RESID 27 (P): C 177.193 177.193 176.841 0.352 RESID 27 (P): CA 62.903 62.903 62.860 0.043 RESID 27 (P): CB 32.278 32.278 30.311 1.968 RESID 28 (G): N 110.089 110.089 109.012 1.077 RESID 28 (G): CA 46.992 46.992 45.624 1.368 RESID 28 (G): H 8.567 8.567 7.867 0.700 RESID 29 (R): HA 4.227 4.227 3.832 0.395 RESID 29 (R): CA 56.887 56.887 58.837 -1.950 RESID 29 (R): CB 28.870 28.870 28.776 0.094 RESID 30 (Y): HA 4.716 4.716 4.379 0.337 RESID 30 (Y): C 173.493 173.493 175.936 -2.443 RESID 30 (Y): CA 63.528 63.528 60.165 3.363 RESID 30 (Y): CB 39.452 39.452 38.664 0.788 RESID 31 (I): N 118.868 118.868 118.679 0.189 RESID 31 (I): HA 5.093 5.093 4.711 0.382 RESID 31 (I): C 175.128 175.128 174.618 0.510 RESID 31 (I): CA 59.646 59.646 60.541 -0.895 RESID 31 (I): CB 40.302 40.302 38.583 1.719 RESID 31 (I): H 7.719 7.719 7.397 0.322 RESID 32 (R): N 125.353 125.353 128.129 -2.776 RESID 32 (R): HA 4.916 4.916 4.753 0.163 RESID 32 (R): C 174.431 174.431 174.206 0.225 RESID 32 (R): CA 53.599 53.599 54.476 -0.877 RESID 32 (R): CB 34.801 34.801 34.257 0.544 RESID 32 (R): H 9.246 9.246 8.910 0.336 RESID 33 (T): N 116.017 116.017 116.897 -0.880 RESID 33 (T): HA 5.167 5.167 5.169 -0.002 RESID 33 (T): C 173.325 173.325 174.045 -0.720 RESID 33 (T): CA 61.031 61.031 60.115 0.916 RESID 33 (T): CB 70.351 70.351 70.045 0.306 RESID 33 (T): H 8.568 8.568 8.370 0.198 RESID 34 (A): N 126.429 126.429 129.773 -3.344 RESID 34 (A): HA 4.844 4.844 4.697 0.147 RESID 34 (A): C 175.898 175.898 176.431 -0.533 RESID 34 (A): CA 50.522 50.522 50.863 -0.341 RESID 34 (A): CB 19.981 19.981 19.636 0.346 RESID 34 (A): H 8.729 8.729 8.719 0.010 RESID 35 (T): N 116.630 116.630 118.690 -2.060 RESID 35 (T): HA 4.578 4.578 4.476 0.102 RESID 35 (T): C 173.373 173.373 174.495 -1.122 RESID 35 (T): CA 61.683 61.683 62.804 -1.121 RESID 35 (T): CB 70.732 70.732 69.446 1.286 RESID 35 (T): H 10.129 10.129 8.567 1.562 RESID 36 (S): N 113.402 113.402 113.767 -0.365 RESID 36 (S): HA 4.836 4.836 4.968 -0.132 RESID 36 (S): C 174.458 174.458 174.402 0.056 RESID 36 (S): CA 56.524 56.524 56.087 0.437 RESID 36 (S): CB 66.884 66.884 64.696 2.188 RESID 36 (S): H 7.632 7.632 7.820 -0.188 RESID 37 (S): N 116.371 116.371 118.378 -2.007 RESID 37 (S): HA 4.069 4.069 4.311 -0.242 RESID 37 (S): C 176.403 176.403 176.253 0.150 RESID 37 (S): CA 61.535 61.535 60.564 0.971 RESID 37 (S): CB 62.527 62.527 62.967 -0.440 RESID 37 (S): H 8.898 8.898 8.896 0.002 RESID 38 (Q): N 121.235 121.235 121.200 0.035 RESID 38 (Q): HA 3.878 3.878 4.037 -0.159 RESID 38 (Q): C 177.533 177.533 178.190 -0.657 RESID 38 (Q): CA 58.904 58.904 58.677 0.227 RESID 38 (Q): CB 27.762 27.762 28.085 -0.323 RESID 38 (Q): H 8.360 8.360 7.727 0.633 RESID 39 (D): N 118.782 118.782 120.246 -1.464 RESID 39 (D): HA 4.388 4.388 4.463 -0.075 RESID 39 (D): C 178.158 178.158 178.582 -0.424 RESID 39 (D): CA 57.465 57.465 57.016 0.449 RESID 39 (D): CB 41.077 41.077 40.598 0.479 RESID 39 (D): H 7.819 7.819 7.542 0.277 RESID 40 (I): N 117.989 117.989 121.093 -3.104 RESID 40 (I): HA 3.554 3.554 3.697 -0.143 RESID 40 (I): C 176.908 176.908 177.778 -0.870 RESID 40 (I): CA 64.315 64.315 65.580 -1.265 RESID 40 (I): CB 36.541 36.541 37.899 -1.358 RESID 40 (I): H 7.463 7.463 7.587 -0.124 RESID 41 (R): N 119.009 119.009 118.168 0.841 RESID 41 (R): HA 3.852 3.852 3.963 -0.111 RESID 41 (R): C 178.951 178.951 178.619 0.332 RESID 41 (R): CA 60.212 60.212 58.524 1.688 RESID 41 (R): CB 29.311 29.311 29.104 0.207 RESID 41 (R): H 7.906 7.906 8.121 -0.215 RESID 42 (D): N 120.482 120.482 119.439 1.043 RESID 42 (D): HA 4.394 4.394 4.493 -0.099 RESID 42 (D): C 179.216 179.216 178.554 0.662 RESID 42 (D): CA 57.542 57.542 57.040 0.502 RESID 42 (D): CB 40.597 40.597 40.545 0.052 RESID 42 (D): H 8.344 8.344 7.739 0.605 RESID 43 (I): N 122.521 122.521 120.291 2.230 RESID 43 (I): HA 3.524 3.524 3.699 -0.175 RESID 43 (I): C 176.282 176.282 178.172 -1.890 RESID 43 (I): CA 65.488 65.488 65.303 0.185 RESID 43 (I): CB 38.049 38.049 38.231 -0.182 RESID 43 (I): H 8.519 8.519 7.733 0.786 RESID 44 (I): N 120.597 120.597 119.188 1.409 RESID 44 (I): HA 3.554 3.554 3.598 -0.044 RESID 44 (I): C 177.941 177.941 178.002 -0.061 RESID 44 (I): CA 64.518 64.518 64.862 -0.344 RESID 44 (I): CB 36.409 36.409 37.445 -1.036 RESID 44 (I): H 8.185 8.185 8.025 0.160 RESID 45 (K): N 118.708 118.708 119.389 -0.681 RESID 45 (K): HA 3.960 3.960 3.917 0.043 RESID 45 (K): C 178.855 178.855 178.737 0.118 RESID 45 (K): CA 59.597 59.597 59.796 -0.199 RESID 45 (K): CB 32.085 32.085 32.173 -0.089 RESID 45 (K): H 7.923 7.923 7.722 0.201 RESID 46 (S): N 113.741 113.741 115.148 -1.407 RESID 46 (S): HA 4.377 4.377 4.386 -0.009 RESID 46 (S): C 175.729 175.729 176.463 -0.734 RESID 46 (S): CA 60.566 60.566 60.772 -0.206 RESID 46 (S): CB 63.479 63.479 63.075 0.404 RESID 46 (S): H 7.921 7.921 7.657 0.264 RESID 47 (M): N 119.745 119.745 117.325 2.420 RESID 47 (M): HA 4.607 4.607 4.545 0.062 RESID 47 (M): C 177.557 177.557 176.714 0.843 RESID 47 (M): CA 55.646 55.646 55.402 0.244 RESID 47 (M): CB 32.363 32.363 31.671 0.692 RESID 47 (M): H 7.855 7.855 7.700 0.155 RESID 48 (K): N 120.595 120.595 118.382 2.213 RESID 48 (K): HA 4.077 4.077 4.124 -0.047 RESID 48 (K): C 176.860 176.860 177.524 -0.664 RESID 48 (K): CA 58.000 58.000 58.333 -0.333 RESID 48 (K): CB 32.278 32.278 32.475 -0.197 RESID 48 (K): H 7.682 7.682 7.429 0.253 RESID 49 (D): N 118.386 118.386 116.693 1.693 RESID 49 (D): HA 4.593 4.593 4.621 -0.028 RESID 49 (D): C 175.417 175.417 176.367 -0.950 RESID 49 (D): CA 55.131 55.131 55.587 -0.456 RESID 49 (D): CB 40.784 40.784 41.239 -0.455 RESID 49 (D): H 8.314 8.314 7.785 0.529 RESID 50 (N): N 115.136 115.136 118.430 -3.294 RESID 50 (N): HA 4.724 4.724 4.976 -0.252 RESID 50 (N): CA 53.047 53.047 52.549 0.498 RESID 50 (N): CB 39.933 39.933 39.833 0.100 RESID 50 (N): H 7.794 7.794 7.886 -0.092 RESID 51 (G): C 174.359 174.359 173.894 0.465 RESID 51 (G): CA 45.950 45.950 45.146 0.804 RESID 52 (K): N 122.683 122.683 116.385 6.298 RESID 52 (K): HA 4.561 4.561 4.037 0.524 RESID 52 (K): CA 54.153 54.153 56.492 -2.339 RESID 52 (K): CB 32.278 32.278 30.071 2.207 RESID 52 (K): H 8.035 8.035 8.190 -0.155 RESID 53 (P): HA 5.083 5.083 5.387 -0.304 RESID 53 (P): C 175.345 175.345 176.066 -0.721 RESID 53 (P): CA 62.405 62.405 62.635 -0.230 RESID 53 (P): CB 33.069 33.069 32.592 0.477 RESID 54 (L): N 118.103 118.103 121.598 -3.495 RESID 54 (L): HA 4.970 4.970 4.792 0.178 RESID 54 (L): C 174.383 174.383 175.028 -0.645 RESID 54 (L): CA 54.011 54.011 54.126 -0.115 RESID 54 (L): CB 47.981 47.981 47.210 0.771 RESID 54 (L): H 8.138 8.138 8.576 -0.438 RESID 55 (V): N 124.786 124.786 122.263 2.523 RESID 55 (V): HA 4.407 4.407 4.345 0.062 RESID 55 (V): C 173.469 173.469 174.104 -0.635 RESID 55 (V): CA 61.163 61.163 61.723 -0.560 RESID 55 (V): CB 32.868 32.868 34.014 -1.146 RESID 55 (V): H 8.877 8.877 8.524 0.353 RESID 56 (V): N 126.202 126.202 126.977 -0.775 RESID 56 (V): HA 4.705 4.705 4.972 -0.267 RESID 56 (V): C 174.143 174.143 175.118 -0.975 RESID 56 (V): CA 59.298 59.298 60.494 -1.196 RESID 56 (V): CB 33.676 33.676 32.946 0.730 RESID 56 (V): H 8.912 8.912 8.681 0.231 RESID 57 (F): N 125.409 125.409 128.147 -2.738 RESID 57 (F): HA 4.838 4.838 4.645 0.193 RESID 57 (F): C 175.225 175.225 176.044 -0.819 RESID 57 (F): CA 57.230 57.230 57.791 -0.561 RESID 57 (F): CB 39.979 39.979 39.559 0.420 RESID 57 (F): H 8.909 8.909 9.031 -0.122 RESID 58 (V): N 124.333 124.333 126.119 -1.786 RESID 58 (V): HA 4.234 4.234 4.140 0.094 RESID 58 (V): C 174.046 174.046 175.919 -1.873 RESID 58 (V): CA 62.284 62.284 62.179 0.104 RESID 58 (V): CB 32.350 32.350 29.711 2.639 RESID 58 (V): H 8.847 8.847 8.607 0.240 RESID 59 (N): N 125.862 125.862 126.610 -0.748 RESID 59 (N): HA 4.916 4.916 4.662 0.254 RESID 59 (N): C 174.816 174.816 174.886 -0.070 RESID 59 (N): CA 52.167 52.167 51.890 0.277 RESID 59 (N): CB 38.342 38.342 37.627 0.715 RESID 59 (N): H 8.551 8.551 8.138 0.413 RESID 60 (G): N 111.646 111.646 111.539 0.107 RESID 60 (G): C 174.070 174.070 172.731 1.339 RESID 60 (G): CA 45.539 45.539 45.448 0.091 RESID 60 (G): H 8.624 8.624 7.990 0.634 RESID 61 (A): N 121.558 121.558 124.430 -2.872 RESID 61 (A): HA 4.281 4.281 4.754 -0.473 RESID 61 (A): C 176.772 176.772 176.101 0.671 RESID 61 (A): CA 52.307 52.307 50.809 1.498 RESID 61 (A): CB 18.467 18.467 21.884 -3.417 RESID 61 (A): H 7.241 7.241 7.917 -0.676 RESID 62 (S): N 117.883 117.883 115.321 2.562 RESID 62 (S): HA 4.559 4.559 4.596 -0.037 RESID 62 (S): CA 56.879 56.879 56.678 0.201 RESID 62 (S): CB 65.213 65.213 64.359 0.854 RESID 62 (S): H 8.926 8.926 8.446 0.480 RESID 63 (Q): HA 3.939 3.939 4.085 -0.146 RESID 63 (Q): CA 58.673 58.673 58.488 0.185 RESID 63 (Q): CB 28.029 28.029 28.383 -0.354 RESID 64 (N): HA 4.485 4.485 4.406 0.079 RESID 64 (N): C 177.028 177.028 177.662 -0.634 RESID 64 (N): CA 56.169 56.169 56.294 -0.125 RESID 64 (N): CB 38.226 38.226 37.933 0.293 RESID 65 (D): N 121.501 121.501 120.867 0.634 RESID 65 (D): HA 4.360 4.360 4.667 -0.307 RESID 65 (D): C 177.773 177.773 178.608 -0.835 RESID 65 (D): CA 57.536 57.536 57.284 0.252 RESID 65 (D): CB 40.276 40.276 40.789 -0.513 RESID 65 (D): H 7.817 7.817 7.620 0.197 RESID 66 (V): N 120.142 120.142 119.838 0.304 RESID 66 (V): HA 3.356 3.356 3.610 -0.254 RESID 66 (V): C 177.749 177.749 177.918 -0.169 RESID 66 (V): CA 66.871 66.871 66.334 0.537 RESID 66 (V): CB 31.330 31.330 31.070 0.260 RESID 66 (V): H 7.815 7.815 7.837 -0.022 RESID 67 (N): N 119.575 119.575 118.236 1.339 RESID 67 (N): HA 4.419 4.419 4.456 -0.037 RESID 67 (N): C 177.413 177.413 177.902 -0.489 RESID 67 (N): CA 56.299 56.299 56.368 -0.069 RESID 67 (N): CB 37.746 37.746 37.955 -0.209 RESID 67 (N): H 8.359 8.359 8.581 -0.222 RESID 68 (E): N 121.218 121.218 120.432 0.786 RESID 68 (E): HA 4.134 4.134 4.024 0.110 RESID 68 (E): C 178.519 178.519 178.763 -0.244 RESID 68 (E): CA 59.631 59.631 59.184 0.447 RESID 68 (E): CB 28.972 28.972 29.447 -0.475 RESID 68 (E): H 8.348 8.348 7.677 0.671 RESID 69 (F): N 119.235 119.235 121.123 -1.888 RESID 69 (F): HA 3.764 3.764 4.000 -0.236 RESID 69 (F): C 175.946 175.946 176.932 -0.986 RESID 69 (F): CA 61.755 61.755 61.746 0.009 RESID 69 (F): CB 38.206 38.206 39.138 -0.931 RESID 69 (F): H 8.206 8.206 8.132 0.074 RESID 70 (Q): N 116.573 116.573 117.399 -0.826 RESID 70 (Q): HA 3.292 3.292 3.079 0.213 RESID 70 (Q): C 177.941 177.941 178.536 -0.595 RESID 70 (Q): CA 59.438 59.438 59.118 0.320 RESID 70 (Q): CB 28.909 28.909 28.507 0.402 RESID 70 (Q): H 8.045 8.045 8.080 -0.035 RESID 71 (N): N 118.046 118.046 118.102 -0.056 RESID 71 (N): HA 4.414 4.414 4.436 -0.022 RESID 71 (N): C 178.206 178.206 177.557 0.649 RESID 71 (N): CA 55.980 55.980 56.120 -0.140 RESID 71 (N): CB 38.176 38.176 38.084 0.092 RESID 71 (N): H 8.305 8.305 8.363 -0.058 RESID 72 (E): N 121.444 121.444 119.909 1.535 RESID 72 (E): HA 4.019 4.019 4.021 -0.002 RESID 72 (E): C 178.086 178.086 178.682 -0.596 RESID 72 (E): CA 58.742 58.742 58.695 0.047 RESID 72 (E): CB 28.947 28.947 29.035 -0.088 RESID 72 (E): H 8.488 8.488 7.924 0.564 RESID 73 (A): N 121.841 121.841 122.478 -0.637 RESID 73 (A): HA 3.644 3.644 3.792 -0.148 RESID 73 (A): C 179.576 179.576 178.907 0.669 RESID 73 (A): CA 55.743 55.743 55.251 0.492 RESID 73 (A): CB 17.209 17.209 18.070 -0.861 RESID 73 (A): H 8.524 8.524 7.922 0.602 RESID 74 (K): N 116.743 116.743 117.933 -1.190 RESID 74 (K): HA 4.202 4.202 4.104 0.098 RESID 74 (K): C 180.000 180.000 178.882 1.118 RESID 74 (K): CA 59.147 59.147 58.934 0.214 RESID 74 (K): CB 32.437 32.437 32.311 0.126 RESID 74 (K): H 7.756 7.756 7.766 -0.010 RESID 75 (K): N 120.312 120.312 117.641 2.671 RESID 75 (K): HA 4.004 4.004 4.239 -0.235 RESID 75 (K): C 178.326 178.326 178.241 0.085 RESID 75 (K): CA 59.178 59.178 58.400 0.778 RESID 75 (K): CB 32.306 32.306 32.246 0.060 RESID 75 (K): H 7.697 7.697 7.732 -0.035 RESID 76 (E): N 114.648 114.648 117.028 -2.380 RESID 76 (E): HA 4.469 4.469 4.419 0.050 RESID 76 (E): C 176.331 176.331 176.616 -0.285 RESID 76 (E): CA 55.132 55.132 55.427 -0.295 RESID 76 (E): CB 29.889 29.889 29.304 0.585 RESID 76 (E): H 7.865 7.865 7.611 0.254 RESID 77 (G): N 108.984 108.984 107.199 1.785 RESID 77 (G): C 174.672 174.672 174.839 -0.167 RESID 77 (G): CA 46.469 46.469 45.582 0.887 RESID 77 (G): H 7.799 7.799 7.464 0.335 RESID 78 (V): N 122.181 122.181 120.890 1.291 RESID 78 (V): HA 4.100 4.100 3.837 0.263 RESID 78 (V): C 175.249 175.249 175.712 -0.463 RESID 78 (V): CA 61.784 61.784 63.278 -1.494 RESID 78 (V): CB 33.569 33.569 31.913 1.656 RESID 78 (V): H 8.365 8.365 7.738 0.627 RESID 79 (S): N 123.710 123.710 123.088 0.622 RESID 79 (S): HA 4.514 4.514 4.686 -0.172 RESID 79 (S): C 172.844 172.844 173.276 -0.432 RESID 79 (S): CA 58.149 58.149 58.674 -0.525 RESID 79 (S): CB 63.880 63.880 64.204 -0.324 RESID 79 (S): H 8.648 8.648 8.279 0.369 RESID 80 (Y): N 119.009 119.009 117.904 1.105 RESID 80 (Y): HA 5.876 5.876 5.556 0.320 RESID 80 (Y): C 172.772 172.772 174.109 -1.337 RESID 80 (Y): CA 55.520 55.520 56.342 -0.822 RESID 80 (Y): CB 41.612 41.612 42.164 -0.552 RESID 80 (Y): H 7.969 7.969 7.957 0.011 RESID 81 (D): N 120.595 120.595 123.471 -2.876 RESID 81 (D): HA 4.916 4.916 4.977 -0.061 RESID 81 (D): C 173.998 173.998 175.089 -1.091 RESID 81 (D): CA 52.537 52.537 53.679 -1.143 RESID 81 (D): CB 44.729 44.729 43.962 0.767 RESID 81 (D): H 8.564 8.564 8.758 -0.194 RESID 82 (V): N 121.048 121.048 124.654 -3.606 RESID 82 (V): HA 4.815 4.815 4.141 0.674 RESID 82 (V): C 174.527 174.527 175.319 -0.792 RESID 82 (V): CA 61.454 61.454 61.737 -0.283 RESID 82 (V): CB 34.085 34.085 30.705 3.380 RESID 82 (V): H 8.632 8.632 8.677 -0.045 RESID 83 (L): N 131.572 131.572 130.899 0.673 RESID 83 (L): HA 4.621 4.621 4.549 0.072 RESID 83 (L): C 172.484 172.484 174.903 -2.419 RESID 83 (L): CA 53.568 53.568 54.207 -0.639 RESID 83 (L): CB 44.551 44.551 43.381 1.170 RESID 83 (L): H 9.160 9.160 8.624 0.536 RESID 84 (K): N 126.882 126.882 127.499 -0.617 RESID 84 (K): HA 5.431 5.431 5.077 0.354 RESID 84 (K): C 175.609 175.609 175.619 -0.010 RESID 84 (K): CA 54.252 54.252 55.547 -1.295 RESID 84 (K): CB 34.035 34.035 33.192 0.843 RESID 84 (K): H 8.618 8.618 8.686 -0.068 RESID 85 (S): N 116.290 116.290 120.454 -4.164 RESID 85 (S): HA 4.697 4.697 4.835 -0.138 RESID 85 (S): C 174.046 174.046 172.722 1.324 RESID 85 (S): CA 57.502 57.502 57.780 -0.278 RESID 85 (S): CB 64.030 64.030 65.871 -1.841 RESID 85 (S): H 7.909 7.909 8.635 -0.726 RESID 86 (T): N 115.497 115.497 114.550 0.947 RESID 86 (T): HA 4.349 4.349 4.560 -0.211 RESID 86 (T): C 172.147 172.147 173.048 -0.901 RESID 86 (T): CA 61.225 61.225 61.088 0.137 RESID 86 (T): CB 68.857 68.857 68.658 0.199 RESID 86 (T): H 8.782 8.782 8.515 0.267 RESID 87 (D): N 124.446 124.446 126.220 -1.774 RESID 87 (D): HA 5.172 5.172 4.836 0.336 RESID 87 (D): CA 50.526 50.526 51.800 -1.274 RESID 87 (D): CB 42.355 42.355 43.772 -1.417 RESID 87 (D): H 8.731 8.731 8.289 0.442 RESID 88 (P): HA 4.082 4.082 4.331 -0.249 RESID 88 (P): C 178.759 178.759 178.023 0.736 RESID 88 (P): CA 64.996 64.996 65.126 -0.130 RESID 88 (P): CB 32.253 32.253 32.500 -0.247 RESID 89 (E): N 119.745 119.745 118.189 1.556 RESID 89 (E): HA 4.168 4.168 4.155 0.013 RESID 89 (E): C 178.446 178.446 178.655 -0.209 RESID 89 (E): CA 58.996 58.996 59.073 -0.077 RESID 89 (E): CB 28.433 28.433 29.352 -0.919 RESID 89 (E): H 8.098 8.098 7.945 0.153 RESID 90 (E): N 122.691 122.691 121.283 1.408 RESID 90 (E): HA 4.051 4.051 4.124 -0.073 RESID 90 (E): C 178.711 178.711 179.050 -0.339 RESID 90 (E): CA 59.006 59.006 59.132 -0.126 RESID 90 (E): CB 29.674 29.674 29.710 -0.036 RESID 90 (E): H 7.385 7.385 8.141 -0.756 RESID 91 (L): N 116.573 116.573 118.534 -1.961 RESID 91 (L): HA 3.869 3.869 4.039 -0.170 RESID 91 (L): C 177.845 177.845 179.277 -1.432 RESID 91 (L): CA 58.367 58.367 57.923 0.444 RESID 91 (L): CB 43.623 43.623 41.820 1.803 RESID 91 (L): H 8.193 8.193 8.050 0.143 RESID 92 (T): N 114.081 114.081 114.764 -0.683 RESID 92 (T): HA 3.730 3.730 4.142 -0.412 RESID 92 (T): C 178.158 178.158 176.697 1.461 RESID 92 (T): CA 67.738 67.738 66.890 0.848 RESID 92 (T): CB 68.875 68.875 68.596 0.279 RESID 92 (T): H 8.049 8.049 7.828 0.221 RESID 93 (Q): N 120.734 120.734 120.047 0.687 RESID 93 (Q): HA 4.023 4.023 4.029 -0.006 RESID 93 (Q): C 178.374 178.374 178.242 0.132 RESID 93 (Q): CA 59.177 59.177 58.952 0.225 RESID 93 (Q): CB 27.867 27.867 28.031 -0.164 RESID 93 (Q): H 8.193 8.193 7.968 0.225 RESID 94 (R): N 118.386 118.386 120.261 -1.875 RESID 94 (R): HA 4.143 4.143 4.361 -0.218 RESID 94 (R): C 179.985 179.985 178.999 0.986 RESID 94 (R): CA 57.787 57.787 57.915 -0.128 RESID 94 (R): CB 29.483 29.483 29.563 -0.080 RESID 94 (R): H 8.438 8.438 8.129 0.309 RESID 95 (V): N 121.388 121.388 120.039 1.349 RESID 95 (V): HA 3.359 3.359 3.701 -0.342 RESID 95 (V): C 176.547 176.547 177.681 -1.134 RESID 95 (V): CA 67.427 67.427 66.414 1.013 RESID 95 (V): CB 31.740 31.740 31.088 0.652 RESID 95 (V): H 8.262 8.262 8.081 0.181 RESID 96 (R): N 118.714 118.714 118.293 0.421 RESID 96 (R): HA 4.012 4.012 4.248 -0.236 RESID 96 (R): C 179.144 179.144 178.454 0.690 RESID 96 (R): CA 59.666 59.666 59.024 0.642 RESID 96 (R): CB 30.177 30.177 30.170 0.007 RESID 96 (R): H 7.930 7.930 7.868 0.062 RESID 97 (E): N 118.159 118.159 119.233 -1.074 RESID 97 (E): HA 3.998 3.998 4.137 -0.139 RESID 97 (E): C 178.519 178.519 178.713 -0.194 RESID 97 (E): CA 59.064 59.064 58.343 0.721 RESID 97 (E): CB 29.591 29.591 29.242 0.348 RESID 97 (E): H 8.258 8.258 8.327 -0.069 RESID 98 (F): N 121.048 121.048 122.515 -1.467 RESID 98 (F): HA 4.153 4.153 4.323 -0.170 RESID 98 (F): C 177.148 177.148 177.366 -0.218 RESID 98 (F): CA 61.212 61.212 61.253 -0.041 RESID 98 (F): CB 39.860 39.860 39.585 0.275 RESID 98 (F): H 8.152 8.152 7.955 0.197 RESID 99 (L): N 117.083 117.083 117.146 -0.063 RESID 99 (L): HA 3.754 3.754 3.852 -0.098 RESID 99 (L): C 178.470 178.470 178.274 0.196 RESID 99 (L): CA 56.290 56.290 57.081 -0.791 RESID 99 (L): CB 41.003 41.003 41.244 -0.241 RESID 99 (L): H 7.980 7.980 7.954 0.026 RESID 100 (K): N 120.538 120.538 117.416 3.122 RESID 100 (K): HA 4.127 4.127 4.143 -0.016 RESID 100 (K): C 178.519 178.519 178.030 0.489 RESID 100 (K): CA 59.128 59.128 59.036 0.092 RESID 100 (K): CB 32.034 32.034 32.638 -0.604 RESID 100 (K): H 7.884 7.884 7.362 0.522 RESID 101 (T): N 111.476 111.476 111.914 -0.438 RESID 101 (T): HA 4.186 4.186 4.266 -0.080 RESID 101 (T): C 175.297 175.297 176.426 -1.129 RESID 101 (T): CA 63.285 63.285 64.226 -0.941 RESID 101 (T): CB 69.257 69.257 69.087 0.170 RESID 101 (T): H 7.854 7.854 7.663 0.191 RESID 102 (A): N 124.390 124.390 123.962 0.428 RESID 102 (A): HA 4.045 4.045 4.177 -0.132 RESID 102 (A): C 178.014 178.014 178.797 -0.783 RESID 102 (A): CA 53.472 53.472 53.117 0.355 RESID 102 (A): CB 18.606 18.606 17.368 1.238 RESID 102 (A): H 7.873 7.873 7.745 0.128 RESID 103 (G): N 105.868 105.868 106.365 -0.497 RESID 103 (G): C 174.143 174.143 175.447 -1.304 RESID 103 (G): CA 45.564 45.564 45.782 -0.218 RESID 103 (G): H 7.980 7.980 8.156 -0.176 RESID 104 (S): N 115.271 115.271 116.768 -1.497 RESID 104 (S): HA 4.430 4.430 4.458 -0.028 RESID 104 (S): C 174.575 174.575 175.631 -1.056 RESID 104 (S): CA 58.755 58.755 57.310 1.445 RESID 104 (S): CB 63.523 63.523 62.310 1.213 RESID 104 (S): H 7.941 7.941 7.666 0.275 RESID 105 (L): N 123.200 123.200 121.320 1.880 RESID 105 (L): HA 4.340 4.340 4.425 -0.085 RESID 105 (L): C 177.172 177.172 177.718 -0.546 RESID 105 (L): CA 54.975 54.975 56.668 -1.693 RESID 105 (L): CB 42.065 42.065 41.925 0.140 RESID 105 (L): H 8.194 8.194 7.758 0.436 RESID 106 (E): N 120.595 120.595 114.483 6.112 RESID 106 (E): HA 4.187 4.187 4.247 -0.060 RESID 106 (E): C 173.974 173.974 176.138 -2.164 RESID 106 (E): CA 56.702 56.702 56.406 0.296 RESID 106 (E): CB 30.185 30.185 30.026 0.159 RESID 106 (E): H 8.248 8.248 7.797 0.451 RESID 107 (H): N 125.693 125.693 117.944 7.749 RESID 107 (H): HA 4.396 4.396 4.655 -0.259 RESID 107 (H): CA 57.441 57.441 54.493 2.947 RESID 107 (H): CB 30.442 30.442 32.259 -1.817 RESID 107 (H): H 7.963 7.963 7.247 0.716 N HA C CA CB H RESID 3 (K): 1.112 -0.601 -0.416 1.150 -2.275 0.194 RESID 4 (V): -3.051 0.592 0.005 -1.074 0.494 -0.416 RESID 5 (L): 2.512 0.065 -1.360 -0.311 -1.081 0.143 RESID 6 (L): -1.136 0.099 -1.040 -0.017 1.479 0.044 RESID 7 (V): -2.255 0.601 -0.546 -1.103 1.429 0.321 RESID 8 (I): -2.940 0.169 0.037 -0.643 0.447 0.142 RESID 9 (S): -3.041 -0.065 0.466 -0.462 -1.030 -0.057 RESID 10 (T): -2.663 0.247 -1.008 -2.719 -0.266 -0.717 RESID 11 (D): -1.508 0.233 ----- -1.326 1.860 -0.464 RESID 12 (T): ----- -0.096 0.970 -1.150 -0.391 ----- RESID 13 (N): 1.864 0.057 1.157 -0.434 0.439 0.105 RESID 14 (I): 0.096 0.081 -0.192 -0.077 -0.024 0.194 RESID 15 (I): -1.709 -0.128 -1.299 -2.566 -0.737 -0.341 RESID 16 (S): -0.030 -0.005 -0.582 -0.363 -0.114 0.094 RESID 17 (S): -2.063 0.030 -0.129 -0.675 0.044 -0.264 RESID 18 (V): -0.500 -0.036 0.061 -0.205 0.070 0.020 RESID 19 (Q): 0.571 0.122 -0.448 0.191 0.162 0.423 RESID 20 (E): 0.325 -0.040 -0.383 -0.014 -0.306 0.018 RESID 21 (R): -1.886 0.007 0.635 -0.550 -0.399 -0.198 RESID 22 (A): 0.661 0.062 -0.846 0.297 -0.716 0.193 RESID 23 (K): -0.070 0.007 -0.213 -0.322 -0.181 0.090 RESID 24 (H): -1.251 -0.093 ----- -0.706 0.179 -0.109 RESID 25 (N): ----- 0.118 -0.230 0.064 1.977 ----- RESID 26 (Y): 0.735 0.154 ----- 0.841 -0.665 0.291 RESID 27 (P): ----- -0.085 0.352 0.043 1.968 ----- RESID 28 (G): 1.077 ----- ----- 1.368 ----- 0.700 RESID 29 (R): ----- 0.395 ----- -1.950 0.094 ----- RESID 30 (Y): ----- 0.337 -2.443 3.363 0.788 ----- RESID 31 (I): 0.189 0.382 0.510 -0.895 1.719 0.322 RESID 32 (R): -2.776 0.163 0.225 -0.877 0.544 0.336 RESID 33 (T): -0.880 -0.002 -0.720 0.916 0.306 0.198 RESID 34 (A): -3.344 0.147 -0.533 -0.341 0.346 0.010 RESID 35 (T): -2.060 0.102 -1.122 -1.121 1.286 1.562 RESID 36 (S): -0.365 -0.132 0.056 0.437 2.188 -0.188 RESID 37 (S): -2.007 -0.242 0.150 0.971 -0.440 0.002 RESID 38 (Q): 0.035 -0.159 -0.657 0.227 -0.323 0.633 RESID 39 (D): -1.464 -0.075 -0.424 0.449 0.479 0.277 RESID 40 (I): -3.104 -0.143 -0.870 -1.265 -1.358 -0.124 RESID 41 (R): 0.841 -0.111 0.332 1.688 0.207 -0.215 RESID 42 (D): 1.043 -0.099 0.662 0.502 0.052 0.605 RESID 43 (I): 2.230 -0.175 -1.890 0.185 -0.182 0.786 RESID 44 (I): 1.409 -0.044 -0.061 -0.344 -1.036 0.160 RESID 45 (K): -0.681 0.043 0.118 -0.199 -0.089 0.201 RESID 46 (S): -1.407 -0.009 -0.734 -0.206 0.404 0.264 RESID 47 (M): 2.420 0.062 0.843 0.244 0.692 0.155 RESID 48 (K): 2.213 -0.047 -0.664 -0.333 -0.197 0.253 RESID 49 (D): 1.693 -0.028 -0.950 -0.456 -0.455 0.529 RESID 50 (N): -3.294 -0.252 ----- 0.498 0.100 -0.092 RESID 51 (G): ----- ----- 0.465 0.804 ----- ----- RESID 52 (K): 6.298 0.524 ----- -2.339 2.207 -0.155 RESID 53 (P): ----- -0.304 -0.721 -0.230 0.477 ----- RESID 54 (L): -3.495 0.178 -0.645 -0.115 0.771 -0.438 RESID 55 (V): 2.523 0.062 -0.635 -0.560 -1.146 0.353 RESID 56 (V): -0.775 -0.267 -0.975 -1.196 0.730 0.231 RESID 57 (F): -2.738 0.193 -0.819 -0.561 0.420 -0.122 RESID 58 (V): -1.786 0.094 -1.873 0.104 2.639 0.240 RESID 59 (N): -0.748 0.254 -0.070 0.277 0.715 0.413 RESID 60 (G): 0.107 ----- 1.339 0.091 ----- 0.634 RESID 61 (A): -2.872 -0.473 0.671 1.498 -3.417 -0.676 RESID 62 (S): 2.562 -0.037 ----- 0.201 0.854 0.480 RESID 63 (Q): ----- -0.146 ----- 0.185 -0.354 ----- RESID 64 (N): ----- 0.079 -0.634 -0.125 0.293 ----- RESID 65 (D): 0.634 -0.307 -0.835 0.252 -0.513 0.197 RESID 66 (V): 0.304 -0.254 -0.169 0.537 0.260 -0.022 RESID 67 (N): 1.339 -0.037 -0.489 -0.069 -0.209 -0.222 RESID 68 (E): 0.786 0.110 -0.244 0.447 -0.475 0.671 RESID 69 (F): -1.888 -0.236 -0.986 0.009 -0.931 0.074 RESID 70 (Q): -0.826 0.213 -0.595 0.320 0.402 -0.035 RESID 71 (N): -0.056 -0.022 0.649 -0.140 0.092 -0.058 RESID 72 (E): 1.535 -0.002 -0.596 0.047 -0.088 0.564 RESID 73 (A): -0.637 -0.148 0.669 0.492 -0.861 0.602 RESID 74 (K): -1.190 0.098 1.118 0.214 0.126 -0.010 RESID 75 (K): 2.671 -0.235 0.085 0.778 0.060 -0.035 RESID 76 (E): -2.380 0.050 -0.285 -0.295 0.585 0.254 RESID 77 (G): 1.785 ----- -0.167 0.887 ----- 0.335 RESID 78 (V): 1.291 0.263 -0.463 -1.494 1.656 0.627 RESID 79 (S): 0.622 -0.172 -0.432 -0.525 -0.324 0.369 RESID 80 (Y): 1.105 0.320 -1.337 -0.822 -0.552 0.011 RESID 81 (D): -2.876 -0.061 -1.091 -1.143 0.767 -0.194 RESID 82 (V): -3.606 0.674 -0.792 -0.283 3.380 -0.045 RESID 83 (L): 0.673 0.072 -2.419 -0.639 1.170 0.536 RESID 84 (K): -0.617 0.354 -0.010 -1.295 0.843 -0.068 RESID 85 (S): -4.164 -0.138 1.324 -0.278 -1.841 -0.726 RESID 86 (T): 0.947 -0.211 -0.901 0.137 0.199 0.267 RESID 87 (D): -1.774 0.336 ----- -1.274 -1.417 0.442 RESID 88 (P): ----- -0.249 0.736 -0.130 -0.247 ----- RESID 89 (E): 1.556 0.013 -0.209 -0.077 -0.919 0.153 RESID 90 (E): 1.408 -0.073 -0.339 -0.126 -0.036 -0.756 RESID 91 (L): -1.961 -0.170 -1.432 0.444 1.803 0.143 RESID 92 (T): -0.683 -0.412 1.461 0.848 0.279 0.221 RESID 93 (Q): 0.687 -0.006 0.132 0.225 -0.164 0.225 RESID 94 (R): -1.875 -0.218 0.986 -0.128 -0.080 0.309 RESID 95 (V): 1.349 -0.342 -1.134 1.013 0.652 0.181 RESID 96 (R): 0.421 -0.236 0.690 0.642 0.007 0.062 RESID 97 (E): -1.074 -0.139 -0.194 0.721 0.348 -0.069 RESID 98 (F): -1.467 -0.170 -0.218 -0.041 0.275 0.197 RESID 99 (L): -0.063 -0.098 0.196 -0.791 -0.241 0.026 RESID 100 (K): 3.122 -0.016 0.489 0.092 -0.604 0.522 RESID 101 (T): -0.438 -0.080 -1.129 -0.941 0.170 0.191 RESID 102 (A): 0.428 -0.132 -0.783 0.355 1.238 0.128 RESID 103 (G): -0.497 ----- -1.304 -0.218 ----- -0.176 RESID 104 (S): -1.497 -0.028 -1.056 1.445 1.213 0.275 RESID 105 (L): 1.880 -0.085 -0.546 -1.693 0.140 0.436 RESID 106 (E): 6.112 -0.060 -2.164 0.296 0.159 0.451 RESID 107 (H): 7.749 -0.259 ----- 2.947 -1.817 0.716 DATA CS_STAT_INFO N RMS: 2.140 ppm Count: 95 Average Difference: 0.174 +/- 2.145 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 100 Average Difference: 0.003 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 95 Average Difference: 0.342 +/- 0.819 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 106 Average Difference: 0.113 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 100 Average Difference: -0.162 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 95 Average Difference: -0.145 +/- 0.357 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.028 -2.021 RESID 2 (G): CA 43.762 43.762 45.444 -1.682 RESID 3 (K): N 121.714 121.714 125.635 -3.921 RESID 3 (K): HA 4.759 4.759 5.122 -0.363 RESID 3 (K): C 174.575 174.575 175.417 -0.842 RESID 3 (K): CA 55.894 55.894 54.921 0.973 RESID 3 (K): CB 34.690 34.690 35.739 -1.049 RESID 3 (K): H 8.349 8.349 7.994 0.355 RESID 4 (V): N 120.652 120.652 125.483 -4.831 RESID 4 (V): HA 5.313 5.313 4.461 0.852 RESID 4 (V): C 174.119 174.119 174.429 -0.310 RESID 4 (V): CA 60.007 60.007 61.986 -1.979 RESID 4 (V): CB 35.415 35.415 33.315 2.100 RESID 4 (V): H 8.213 8.213 8.737 -0.524 RESID 5 (L): N 129.714 129.714 127.988 1.726 RESID 5 (L): HA 4.475 4.475 4.568 -0.093 RESID 5 (L): C 173.133 173.133 174.607 -1.474 RESID 5 (L): CA 52.661 52.661 52.991 -0.330 RESID 5 (L): CB 41.799 41.799 42.714 -0.915 RESID 5 (L): H 8.400 8.400 8.408 -0.008 RESID 6 (L): N 129.544 129.544 130.781 -1.237 RESID 6 (L): HA 4.557 4.557 4.571 -0.014 RESID 6 (L): C 173.758 173.758 174.740 -0.982 RESID 6 (L): CA 53.528 53.528 53.407 0.121 RESID 6 (L): CB 43.517 43.517 42.174 1.343 RESID 6 (L): H 8.854 8.854 8.603 0.251 RESID 7 (V): N 126.599 126.599 128.883 -2.284 RESID 7 (V): HA 4.495 4.495 3.958 0.537 RESID 7 (V): C 174.022 174.022 174.803 -0.781 RESID 7 (V): CA 61.676 61.676 62.800 -1.124 RESID 7 (V): CB 32.228 32.228 30.915 1.313 RESID 7 (V): H 8.931 8.931 8.381 0.550 RESID 8 (I): N 126.316 126.316 128.518 -2.202 RESID 8 (I): HA 4.558 4.558 4.373 0.185 RESID 8 (I): C 174.575 174.575 174.432 0.143 RESID 8 (I): CA 59.755 59.755 60.243 -0.488 RESID 8 (I): CB 41.057 41.057 39.846 1.211 RESID 8 (I): H 8.846 8.846 8.813 0.033 RESID 9 (S): N 117.819 117.819 120.074 -2.255 RESID 9 (S): HA 4.823 4.823 4.738 0.085 RESID 9 (S): C 175.176 175.176 173.539 1.637 RESID 9 (S): CA 56.959 56.959 57.621 -0.662 RESID 9 (S): CB 65.618 65.618 65.244 0.374 RESID 9 (S): H 8.537 8.537 8.891 -0.354 RESID 10 (T): N 114.455 114.455 117.974 -3.519 RESID 10 (T): HA 4.326 4.326 4.405 -0.079 RESID 10 (T): C 173.710 173.710 173.941 -0.231 RESID 10 (T): CA 62.303 62.303 61.561 0.742 RESID 10 (T): CB 68.721 68.721 68.655 0.066 RESID 10 (T): H 7.930 7.930 8.537 -0.607 RESID 11 (D): N 120.935 120.935 123.647 -2.712 RESID 11 (D): HA 4.965 4.965 4.904 0.061 RESID 11 (D): CA 52.772 52.772 53.736 -0.964 RESID 11 (D): CB 42.329 42.329 42.066 0.263 RESID 11 (D): H 7.713 7.713 7.512 0.201 RESID 12 (T): HA 4.003 4.003 3.896 0.107 RESID 12 (T): C 176.141 176.141 175.842 0.299 RESID 12 (T): CA 64.742 64.742 67.165 -2.423 RESID 12 (T): CB 68.620 68.620 68.894 -0.274 RESID 13 (N): N 121.260 121.260 118.654 2.606 RESID 13 (N): HA 4.547 4.547 4.531 0.016 RESID 13 (N): C 177.821 177.821 177.376 0.445 RESID 13 (N): CA 56.017 56.017 56.085 -0.068 RESID 13 (N): CB 38.150 38.150 37.655 0.495 RESID 13 (N): H 8.618 8.618 8.624 -0.006 RESID 14 (I): N 120.595 120.595 120.710 -0.115 RESID 14 (I): HA 3.924 3.924 3.850 0.074 RESID 14 (I): C 177.533 177.533 177.800 -0.267 RESID 14 (I): CA 63.172 63.172 63.041 0.131 RESID 14 (I): CB 37.182 37.182 37.230 -0.049 RESID 14 (I): H 7.728 7.728 7.459 0.269 RESID 15 (I): N 118.896 118.896 120.901 -2.005 RESID 15 (I): HA 3.612 3.612 3.634 -0.022 RESID 15 (I): C 177.052 177.052 178.246 -1.194 RESID 15 (I): CA 63.429 63.429 65.989 -2.560 RESID 15 (I): CB 36.900 36.900 37.531 -0.631 RESID 15 (I): H 7.452 7.452 7.997 -0.545 RESID 16 (S): N 114.833 114.833 115.696 -0.863 RESID 16 (S): HA 4.057 4.057 4.060 -0.003 RESID 16 (S): C 176.427 176.427 176.705 -0.278 RESID 16 (S): CA 61.598 61.598 61.805 -0.207 RESID 16 (S): CB 62.681 62.681 62.511 0.170 RESID 16 (S): H 7.981 7.981 8.244 -0.263 RESID 17 (S): N 116.552 116.552 118.652 -2.100 RESID 17 (S): HA 4.250 4.250 4.186 0.064 RESID 17 (S): C 176.908 176.908 176.541 0.367 RESID 17 (S): CA 61.301 61.301 61.640 -0.339 RESID 17 (S): CB 62.948 62.948 62.786 0.162 RESID 17 (S): H 7.732 7.732 7.753 -0.021 RESID 18 (V): N 121.898 121.898 122.395 -0.497 RESID 18 (V): HA 3.671 3.671 3.849 -0.178 RESID 18 (V): C 178.014 178.014 178.109 -0.095 RESID 18 (V): CA 66.150 66.150 66.560 -0.410 RESID 18 (V): CB 31.615 31.615 31.510 0.105 RESID 18 (V): H 8.115 8.115 7.890 0.225 RESID 19 (Q): N 120.652 120.652 119.426 1.226 RESID 19 (Q): HA 3.250 3.250 3.390 -0.140 RESID 19 (Q): C 177.581 177.581 178.113 -0.532 RESID 19 (Q): CA 59.410 59.410 59.137 0.273 RESID 19 (Q): CB 28.150 28.150 28.150 -0.000 RESID 19 (Q): H 8.293 8.293 8.095 0.198 RESID 20 (E): N 118.756 118.756 118.532 0.224 RESID 20 (E): HA 3.927 3.927 4.080 -0.153 RESID 20 (E): C 178.783 178.783 179.560 -0.777 RESID 20 (E): CA 58.953 58.953 58.873 0.079 RESID 20 (E): CB 29.061 29.061 29.216 -0.155 RESID 20 (E): H 7.929 7.929 7.766 0.163 RESID 21 (R): N 118.499 118.499 119.368 -0.869 RESID 21 (R): HA 4.080 4.080 4.060 0.020 RESID 21 (R): C 178.615 178.615 178.723 -0.108 RESID 21 (R): CA 58.730 58.730 58.222 0.508 RESID 21 (R): CB 29.846 29.846 29.682 0.164 RESID 21 (R): H 7.664 7.664 8.103 -0.439 RESID 22 (A): N 122.068 122.068 122.139 -0.071 RESID 22 (A): HA 4.389 4.389 4.267 0.122 RESID 22 (A): C 178.903 178.903 179.511 -0.608 RESID 22 (A): CA 55.271 55.271 55.361 -0.090 RESID 22 (A): CB 17.817 17.817 18.613 -0.796 RESID 22 (A): H 8.276 8.276 8.290 -0.014 RESID 23 (K): N 116.347 116.347 116.032 0.315 RESID 23 (K): HA 4.172 4.172 4.183 -0.011 RESID 23 (K): C 177.773 177.773 177.810 -0.037 RESID 23 (K): CA 58.686 58.686 58.567 0.119 RESID 23 (K): CB 32.287 32.287 32.554 -0.267 RESID 23 (K): H 8.156 8.156 7.975 0.181 RESID 24 (H): N 116.403 116.403 117.536 -1.133 RESID 24 (H): HA 4.420 4.420 4.428 -0.008 RESID 24 (H): CA 57.931 57.931 58.738 -0.807 RESID 24 (H): CB 30.724 30.724 29.947 0.777 RESID 24 (H): H 7.588 7.588 7.679 -0.091 RESID 25 (N): HA 4.568 4.568 4.558 0.010 RESID 25 (N): C 173.902 173.902 176.150 -2.248 RESID 25 (N): CA 54.153 54.153 55.273 -1.120 RESID 25 (N): CB 41.028 41.028 39.550 1.478 RESID 26 (Y): N 118.565 118.565 120.154 -1.589 RESID 26 (Y): HA 4.996 4.996 4.574 0.422 RESID 26 (Y): CA 55.793 55.793 56.767 -0.974 RESID 26 (Y): CB 39.387 39.387 38.404 0.983 RESID 26 (Y): H 8.039 8.039 8.079 -0.040 RESID 27 (P): HA 4.442 4.442 4.328 0.114 RESID 27 (P): C 177.193 177.193 177.232 -0.039 RESID 27 (P): CA 62.903 62.903 63.871 -0.968 RESID 27 (P): CB 32.278 32.278 32.267 0.011 RESID 28 (G): N 110.089 110.089 107.047 3.042 RESID 28 (G): CA 46.992 46.992 45.189 1.803 RESID 28 (G): H 8.567 8.567 8.686 -0.119 RESID 29 (R): HA 4.227 4.227 4.168 0.059 RESID 29 (R): CA 56.887 56.887 57.300 -0.413 RESID 29 (R): CB 28.870 28.870 29.875 -1.005 RESID 30 (Y): HA 4.716 4.716 4.642 0.074 RESID 30 (Y): C 173.493 173.493 174.845 -1.352 RESID 30 (Y): CA 63.528 63.528 58.323 5.205 RESID 30 (Y): CB 39.452 39.452 38.767 0.685 RESID 31 (I): N 118.868 118.868 119.625 -0.757 RESID 31 (I): HA 5.093 5.093 4.597 0.496 RESID 31 (I): C 175.128 175.128 174.965 0.163 RESID 31 (I): CA 59.646 59.646 60.327 -0.681 RESID 31 (I): CB 40.302 40.302 38.899 1.403 RESID 31 (I): H 7.719 7.719 7.423 0.296 RESID 32 (R): N 125.353 125.353 127.789 -2.436 RESID 32 (R): HA 4.916 4.916 4.776 0.140 RESID 32 (R): C 174.431 174.431 174.464 -0.033 RESID 32 (R): CA 53.599 53.599 53.511 0.088 RESID 32 (R): CB 34.801 34.801 34.320 0.481 RESID 32 (R): H 9.246 9.246 9.125 0.121 RESID 33 (T): N 116.017 116.017 115.428 0.589 RESID 33 (T): HA 5.167 5.167 5.225 -0.058 RESID 33 (T): C 173.325 173.325 173.677 -0.352 RESID 33 (T): CA 61.031 61.031 59.968 1.063 RESID 33 (T): CB 70.351 70.351 70.640 -0.289 RESID 33 (T): H 8.568 8.568 8.403 0.165 RESID 34 (A): N 126.429 126.429 128.234 -1.805 RESID 34 (A): HA 4.844 4.844 4.671 0.173 RESID 34 (A): C 175.898 175.898 176.079 -0.181 RESID 34 (A): CA 50.522 50.522 50.927 -0.405 RESID 34 (A): CB 19.981 19.981 20.462 -0.481 RESID 34 (A): H 8.729 8.729 8.803 -0.074 RESID 35 (T): N 116.630 116.630 117.505 -0.875 RESID 35 (T): HA 4.578 4.578 4.557 0.021 RESID 35 (T): C 173.373 173.373 174.100 -0.727 RESID 35 (T): CA 61.683 61.683 61.834 -0.151 RESID 35 (T): CB 70.732 70.732 69.263 1.469 RESID 35 (T): H 10.129 10.129 8.307 1.822 RESID 36 (S): N 113.402 113.402 115.889 -2.487 RESID 36 (S): HA 4.836 4.836 4.815 0.021 RESID 36 (S): C 174.458 174.458 174.727 -0.269 RESID 36 (S): CA 56.524 56.524 56.735 -0.211 RESID 36 (S): CB 66.884 66.884 66.040 0.844 RESID 36 (S): H 7.632 7.632 7.808 -0.176 RESID 37 (S): N 116.371 116.371 117.695 -1.324 RESID 37 (S): HA 4.069 4.069 4.130 -0.061 RESID 37 (S): C 176.403 176.403 176.343 0.060 RESID 37 (S): CA 61.535 61.535 61.519 0.016 RESID 37 (S): CB 62.527 62.527 62.859 -0.332 RESID 37 (S): H 8.898 8.898 8.934 -0.036 RESID 38 (Q): N 121.235 121.235 121.828 -0.593 RESID 38 (Q): HA 3.878 3.878 4.190 -0.312 RESID 38 (Q): C 177.533 177.533 178.050 -0.517 RESID 38 (Q): CA 58.904 58.904 59.121 -0.217 RESID 38 (Q): CB 27.762 27.762 27.800 -0.038 RESID 38 (Q): H 8.360 8.360 8.842 -0.482 RESID 39 (D): N 118.782 118.782 120.181 -1.399 RESID 39 (D): HA 4.388 4.388 4.362 0.026 RESID 39 (D): C 178.158 178.158 178.634 -0.476 RESID 39 (D): CA 57.465 57.465 57.559 -0.094 RESID 39 (D): CB 41.077 41.077 40.412 0.665 RESID 39 (D): H 7.819 7.819 8.421 -0.602 RESID 40 (I): N 117.989 117.989 121.033 -3.044 RESID 40 (I): HA 3.554 3.554 3.723 -0.169 RESID 40 (I): C 176.908 176.908 178.104 -1.196 RESID 40 (I): CA 64.315 64.315 65.356 -1.041 RESID 40 (I): CB 36.541 36.541 37.855 -1.314 RESID 40 (I): H 7.463 7.463 7.813 -0.350 RESID 41 (R): N 119.009 119.009 117.917 1.092 RESID 41 (R): HA 3.852 3.852 3.872 -0.020 RESID 41 (R): C 178.951 178.951 178.604 0.347 RESID 41 (R): CA 60.212 60.212 59.060 1.152 RESID 41 (R): CB 29.311 29.311 29.372 -0.061 RESID 41 (R): H 7.906 7.906 8.057 -0.151 RESID 42 (D): N 120.482 120.482 119.347 1.135 RESID 42 (D): HA 4.394 4.394 4.453 -0.059 RESID 42 (D): C 179.216 179.216 178.778 0.438 RESID 42 (D): CA 57.542 57.542 57.089 0.453 RESID 42 (D): CB 40.597 40.597 40.693 -0.096 RESID 42 (D): H 8.344 8.344 7.793 0.551 RESID 43 (I): N 122.521 122.521 119.718 2.803 RESID 43 (I): HA 3.524 3.524 3.683 -0.159 RESID 43 (I): C 176.282 176.282 178.138 -1.856 RESID 43 (I): CA 65.488 65.488 65.603 -0.115 RESID 43 (I): CB 38.049 38.049 38.256 -0.207 RESID 43 (I): H 8.519 8.519 7.835 0.684 RESID 44 (I): N 120.597 120.597 119.582 1.015 RESID 44 (I): HA 3.554 3.554 3.471 0.083 RESID 44 (I): C 177.941 177.941 177.842 0.099 RESID 44 (I): CA 64.518 64.518 64.741 -0.223 RESID 44 (I): CB 36.409 36.409 37.287 -0.878 RESID 44 (I): H 8.185 8.185 8.036 0.149 RESID 45 (K): N 118.708 118.708 119.818 -1.110 RESID 45 (K): HA 3.960 3.960 3.932 0.028 RESID 45 (K): C 178.855 178.855 178.832 0.023 RESID 45 (K): CA 59.597 59.597 60.231 -0.634 RESID 45 (K): CB 32.085 32.085 32.169 -0.083 RESID 45 (K): H 7.923 7.923 7.943 -0.020 RESID 46 (S): N 113.741 113.741 116.068 -2.327 RESID 46 (S): HA 4.377 4.377 4.248 0.129 RESID 46 (S): C 175.729 175.729 176.438 -0.709 RESID 46 (S): CA 60.566 60.566 61.711 -1.145 RESID 46 (S): CB 63.479 63.479 62.826 0.653 RESID 46 (S): H 7.921 7.921 7.498 0.423 RESID 47 (M): N 119.745 119.745 118.102 1.643 RESID 47 (M): HA 4.607 4.607 4.354 0.254 RESID 47 (M): C 177.557 177.557 177.617 -0.060 RESID 47 (M): CA 55.646 55.646 56.012 -0.366 RESID 47 (M): CB 32.363 32.363 31.399 0.964 RESID 47 (M): H 7.855 7.855 7.822 0.033 RESID 48 (K): N 120.595 120.595 119.122 1.473 RESID 48 (K): HA 4.077 4.077 4.203 -0.126 RESID 48 (K): C 176.860 176.860 178.184 -1.324 RESID 48 (K): CA 58.000 58.000 58.444 -0.444 RESID 48 (K): CB 32.278 32.278 32.497 -0.219 RESID 48 (K): H 7.682 7.682 7.289 0.393 RESID 49 (D): N 118.386 118.386 117.360 1.026 RESID 49 (D): HA 4.593 4.593 4.550 0.043 RESID 49 (D): C 175.417 175.417 177.191 -1.774 RESID 49 (D): CA 55.131 55.131 55.923 -0.792 RESID 49 (D): CB 40.784 40.784 41.669 -0.885 RESID 49 (D): H 8.314 8.314 7.832 0.482 RESID 50 (N): N 115.136 115.136 115.467 -0.331 RESID 50 (N): HA 4.724 4.724 4.818 -0.094 RESID 50 (N): CA 53.047 53.047 52.888 0.159 RESID 50 (N): CB 39.933 39.933 40.853 -0.920 RESID 50 (N): H 7.794 7.794 7.921 -0.127 RESID 51 (G): C 174.359 174.359 174.193 0.166 RESID 51 (G): CA 45.950 45.950 44.980 0.970 RESID 52 (K): N 122.683 122.683 117.819 4.864 RESID 52 (K): HA 4.561 4.561 4.010 0.551 RESID 52 (K): CA 54.153 54.153 56.599 -2.446 RESID 52 (K): CB 32.278 32.278 31.316 0.962 RESID 52 (K): H 8.035 8.035 8.034 0.001 RESID 53 (P): HA 5.083 5.083 4.748 0.335 RESID 53 (P): C 175.345 175.345 175.756 -0.411 RESID 53 (P): CA 62.405 62.405 63.100 -0.695 RESID 53 (P): CB 33.069 33.069 32.167 0.902 RESID 54 (L): N 118.103 118.103 124.128 -6.025 RESID 54 (L): HA 4.970 4.970 4.946 0.024 RESID 54 (L): C 174.383 174.383 175.149 -0.766 RESID 54 (L): CA 54.011 54.011 53.416 0.595 RESID 54 (L): CB 47.981 47.981 47.197 0.784 RESID 54 (L): H 8.138 8.138 8.928 -0.790 RESID 55 (V): N 124.786 124.786 120.525 4.261 RESID 55 (V): HA 4.407 4.407 4.530 -0.123 RESID 55 (V): C 173.469 173.469 174.080 -0.611 RESID 55 (V): CA 61.163 61.163 61.437 -0.274 RESID 55 (V): CB 32.868 32.868 34.829 -1.961 RESID 55 (V): H 8.877 8.877 8.181 0.696 RESID 56 (V): N 126.202 126.202 126.072 0.130 RESID 56 (V): HA 4.705 4.705 4.946 -0.241 RESID 56 (V): C 174.143 174.143 175.101 -0.958 RESID 56 (V): CA 59.298 59.298 60.374 -1.076 RESID 56 (V): CB 33.676 33.676 34.179 -0.503 RESID 56 (V): H 8.912 8.912 8.568 0.344 RESID 57 (F): N 125.409 125.409 127.522 -2.113 RESID 57 (F): HA 4.838 4.838 4.852 -0.014 RESID 57 (F): C 175.225 175.225 176.092 -0.867 RESID 57 (F): CA 57.230 57.230 57.110 0.120 RESID 57 (F): CB 39.979 39.979 39.884 0.095 RESID 57 (F): H 8.909 8.909 9.242 -0.333 RESID 58 (V): N 124.333 124.333 126.200 -1.867 RESID 58 (V): HA 4.234 4.234 4.126 0.108 RESID 58 (V): C 174.046 174.046 175.177 -1.131 RESID 58 (V): CA 62.284 62.284 62.272 0.013 RESID 58 (V): CB 32.350 32.350 29.568 2.782 RESID 58 (V): H 8.847 8.847 8.253 0.594 RESID 59 (N): N 125.862 125.862 125.276 0.586 RESID 59 (N): HA 4.916 4.916 4.762 0.154 RESID 59 (N): C 174.816 174.816 175.383 -0.567 RESID 59 (N): CA 52.167 52.167 52.196 -0.029 RESID 59 (N): CB 38.342 38.342 39.288 -0.947 RESID 59 (N): H 8.551 8.551 7.957 0.594 RESID 60 (G): N 111.646 111.646 112.633 -0.987 RESID 60 (G): C 174.070 174.070 173.342 0.728 RESID 60 (G): CA 45.539 45.539 45.446 0.093 RESID 60 (G): H 8.624 8.624 8.813 -0.189 RESID 61 (A): N 121.558 121.558 121.355 0.203 RESID 61 (A): HA 4.281 4.281 4.799 -0.518 RESID 61 (A): C 176.772 176.772 175.631 1.141 RESID 61 (A): CA 52.307 52.307 50.883 1.424 RESID 61 (A): CB 18.467 18.467 22.055 -3.588 RESID 61 (A): H 7.241 7.241 7.496 -0.255 RESID 62 (S): N 117.883 117.883 113.048 4.835 RESID 62 (S): HA 4.559 4.559 4.661 -0.102 RESID 62 (S): CA 56.879 56.879 57.147 -0.268 RESID 62 (S): CB 65.213 65.213 65.449 -0.236 RESID 62 (S): H 8.926 8.926 8.869 0.057 RESID 63 (Q): HA 3.939 3.939 4.091 -0.152 RESID 63 (Q): CA 58.673 58.673 58.990 -0.317 RESID 63 (Q): CB 28.029 28.029 28.112 -0.083 RESID 64 (N): HA 4.485 4.485 4.439 0.046 RESID 64 (N): C 177.028 177.028 177.513 -0.485 RESID 64 (N): CA 56.169 56.169 56.084 0.085 RESID 64 (N): CB 38.226 38.226 37.552 0.674 RESID 65 (D): N 121.501 121.501 118.154 3.347 RESID 65 (D): HA 4.360 4.360 4.760 -0.400 RESID 65 (D): C 177.773 177.773 178.333 -0.560 RESID 65 (D): CA 57.536 57.536 55.959 1.577 RESID 65 (D): CB 40.276 40.276 40.624 -0.348 RESID 65 (D): H 7.817 7.817 7.679 0.138 RESID 66 (V): N 120.142 120.142 120.710 -0.568 RESID 66 (V): HA 3.356 3.356 3.522 -0.166 RESID 66 (V): C 177.749 177.749 177.870 -0.121 RESID 66 (V): CA 66.871 66.871 66.573 0.298 RESID 66 (V): CB 31.330 31.330 31.578 -0.249 RESID 66 (V): H 7.815 7.815 7.801 0.014 RESID 67 (N): N 119.575 119.575 117.884 1.691 RESID 67 (N): HA 4.419 4.419 4.500 -0.081 RESID 67 (N): C 177.413 177.413 177.930 -0.517 RESID 67 (N): CA 56.299 56.299 56.196 0.103 RESID 67 (N): CB 37.746 37.746 37.845 -0.099 RESID 67 (N): H 8.359 8.359 8.276 0.083 RESID 68 (E): N 121.218 121.218 120.814 0.404 RESID 68 (E): HA 4.134 4.134 4.011 0.123 RESID 68 (E): C 178.519 178.519 178.300 0.219 RESID 68 (E): CA 59.631 59.631 59.286 0.345 RESID 68 (E): CB 28.972 28.972 29.478 -0.506 RESID 68 (E): H 8.348 8.348 7.497 0.851 RESID 69 (F): N 119.235 119.235 121.667 -2.432 RESID 69 (F): HA 3.764 3.764 3.947 -0.183 RESID 69 (F): C 175.946 175.946 177.107 -1.161 RESID 69 (F): CA 61.755 61.755 62.080 -0.325 RESID 69 (F): CB 38.206 38.206 39.023 -0.817 RESID 69 (F): H 8.206 8.206 8.216 -0.010 RESID 70 (Q): N 116.573 116.573 117.301 -0.728 RESID 70 (Q): HA 3.292 3.292 3.128 0.164 RESID 70 (Q): C 177.941 177.941 178.426 -0.485 RESID 70 (Q): CA 59.438 59.438 59.218 0.220 RESID 70 (Q): CB 28.909 28.909 28.450 0.459 RESID 70 (Q): H 8.045 8.045 8.332 -0.287 RESID 71 (N): N 118.046 118.046 118.088 -0.042 RESID 71 (N): HA 4.414 4.414 4.439 -0.025 RESID 71 (N): C 178.206 178.206 177.681 0.525 RESID 71 (N): CA 55.980 55.980 56.036 -0.056 RESID 71 (N): CB 38.176 38.176 37.999 0.177 RESID 71 (N): H 8.305 8.305 7.985 0.320 RESID 72 (E): N 121.444 121.444 119.684 1.760 RESID 72 (E): HA 4.019 4.019 3.952 0.067 RESID 72 (E): C 178.086 178.086 178.767 -0.681 RESID 72 (E): CA 58.742 58.742 58.837 -0.095 RESID 72 (E): CB 28.947 28.947 28.923 0.024 RESID 72 (E): H 8.488 8.488 8.239 0.249 RESID 73 (A): N 121.841 121.841 122.278 -0.437 RESID 73 (A): HA 3.644 3.644 3.810 -0.166 RESID 73 (A): C 179.576 179.576 178.988 0.588 RESID 73 (A): CA 55.743 55.743 55.188 0.555 RESID 73 (A): CB 17.209 17.209 18.258 -1.049 RESID 73 (A): H 8.524 8.524 8.008 0.516 RESID 74 (K): N 116.743 116.743 117.844 -1.101 RESID 74 (K): HA 4.202 4.202 4.130 0.072 RESID 74 (K): C 180.000 180.000 178.907 1.093 RESID 74 (K): CA 59.147 59.147 58.804 0.343 RESID 74 (K): CB 32.437 32.437 32.341 0.096 RESID 74 (K): H 7.756 7.756 7.988 -0.232 RESID 75 (K): N 120.312 120.312 117.913 2.399 RESID 75 (K): HA 4.004 4.004 4.225 -0.221 RESID 75 (K): C 178.326 178.326 178.002 0.324 RESID 75 (K): CA 59.178 59.178 58.538 0.639 RESID 75 (K): CB 32.306 32.306 32.148 0.158 RESID 75 (K): H 7.697 7.697 7.838 -0.141 RESID 76 (E): N 114.648 114.648 117.416 -2.768 RESID 76 (E): HA 4.469 4.469 4.364 0.105 RESID 76 (E): C 176.331 176.331 176.626 -0.295 RESID 76 (E): CA 55.132 55.132 55.448 -0.316 RESID 76 (E): CB 29.889 29.889 29.155 0.734 RESID 76 (E): H 7.865 7.865 7.749 0.116 RESID 77 (G): N 108.984 108.984 106.715 2.269 RESID 77 (G): C 174.672 174.672 174.584 0.088 RESID 77 (G): CA 46.469 46.469 45.417 1.052 RESID 77 (G): H 7.799 7.799 7.321 0.478 RESID 78 (V): N 122.181 122.181 121.231 0.950 RESID 78 (V): HA 4.100 4.100 3.871 0.229 RESID 78 (V): C 175.249 175.249 176.015 -0.766 RESID 78 (V): CA 61.784 61.784 63.724 -1.940 RESID 78 (V): CB 33.569 33.569 31.683 1.886 RESID 78 (V): H 8.365 8.365 7.664 0.701 RESID 79 (S): N 123.710 123.710 123.502 0.208 RESID 79 (S): HA 4.514 4.514 4.669 -0.155 RESID 79 (S): C 172.844 172.844 173.076 -0.232 RESID 79 (S): CA 58.149 58.149 58.593 -0.445 RESID 79 (S): CB 63.880 63.880 64.030 -0.150 RESID 79 (S): H 8.648 8.648 8.208 0.440 RESID 80 (Y): N 119.009 119.009 118.419 0.590 RESID 80 (Y): HA 5.876 5.876 5.524 0.352 RESID 80 (Y): C 172.772 172.772 174.046 -1.274 RESID 80 (Y): CA 55.520 55.520 56.247 -0.727 RESID 80 (Y): CB 41.612 41.612 42.150 -0.538 RESID 80 (Y): H 7.969 7.969 8.064 -0.095 RESID 81 (D): N 120.595 120.595 123.812 -3.217 RESID 81 (D): HA 4.916 4.916 4.909 0.007 RESID 81 (D): C 173.998 173.998 174.908 -0.910 RESID 81 (D): CA 52.537 52.537 53.828 -1.291 RESID 81 (D): CB 44.729 44.729 44.581 0.148 RESID 81 (D): H 8.564 8.564 8.644 -0.080 RESID 82 (V): N 121.048 121.048 124.031 -2.983 RESID 82 (V): HA 4.815 4.815 4.280 0.535 RESID 82 (V): C 174.527 174.527 175.649 -1.122 RESID 82 (V): CA 61.454 61.454 62.514 -1.060 RESID 82 (V): CB 34.085 34.085 32.274 1.811 RESID 82 (V): H 8.632 8.632 8.622 0.010 RESID 83 (L): N 131.572 131.572 131.144 0.428 RESID 83 (L): HA 4.621 4.621 4.718 -0.097 RESID 83 (L): C 172.484 172.484 174.926 -2.442 RESID 83 (L): CA 53.568 53.568 53.927 -0.359 RESID 83 (L): CB 44.551 44.551 43.566 0.985 RESID 83 (L): H 9.160 9.160 8.977 0.183 RESID 84 (K): N 126.882 126.882 127.964 -1.082 RESID 84 (K): HA 5.431 5.431 5.087 0.344 RESID 84 (K): C 175.609 175.609 175.638 -0.029 RESID 84 (K): CA 54.252 54.252 55.545 -1.293 RESID 84 (K): CB 34.035 34.035 32.781 1.254 RESID 84 (K): H 8.618 8.618 8.764 -0.146 RESID 85 (S): N 116.290 116.290 119.958 -3.668 RESID 85 (S): HA 4.697 4.697 4.829 -0.132 RESID 85 (S): C 174.046 174.046 173.025 1.021 RESID 85 (S): CA 57.502 57.502 57.437 0.065 RESID 85 (S): CB 64.030 64.030 65.435 -1.405 RESID 85 (S): H 7.909 7.909 8.416 -0.507 RESID 86 (T): N 115.497 115.497 112.932 2.565 RESID 86 (T): HA 4.349 4.349 4.554 -0.205 RESID 86 (T): C 172.147 172.147 173.366 -1.219 RESID 86 (T): CA 61.225 61.225 61.200 0.025 RESID 86 (T): CB 68.857 68.857 68.780 0.077 RESID 86 (T): H 8.782 8.782 8.492 0.290 RESID 87 (D): N 124.446 124.446 125.501 -1.055 RESID 87 (D): HA 5.172 5.172 4.806 0.366 RESID 87 (D): CA 50.526 50.526 51.984 -1.458 RESID 87 (D): CB 42.355 42.355 43.736 -1.381 RESID 87 (D): H 8.731 8.731 8.196 0.535 RESID 88 (P): HA 4.082 4.082 4.342 -0.260 RESID 88 (P): C 178.759 178.759 177.673 1.086 RESID 88 (P): CA 64.996 64.996 65.131 -0.135 RESID 88 (P): CB 32.253 32.253 32.611 -0.358 RESID 89 (E): N 119.745 119.745 117.073 2.672 RESID 89 (E): HA 4.168 4.168 4.150 0.018 RESID 89 (E): C 178.446 178.446 178.945 -0.499 RESID 89 (E): CA 58.996 58.996 58.500 0.496 RESID 89 (E): CB 28.433 28.433 28.883 -0.449 RESID 89 (E): H 8.098 8.098 8.017 0.081 RESID 90 (E): N 122.691 122.691 122.221 0.470 RESID 90 (E): HA 4.051 4.051 4.088 -0.037 RESID 90 (E): C 178.711 178.711 178.619 0.092 RESID 90 (E): CA 59.006 59.006 58.939 0.067 RESID 90 (E): CB 29.674 29.674 29.383 0.291 RESID 90 (E): H 7.385 7.385 8.170 -0.785 RESID 91 (L): N 116.573 116.573 118.481 -1.908 RESID 91 (L): HA 3.869 3.869 4.014 -0.145 RESID 91 (L): C 177.845 177.845 179.462 -1.617 RESID 91 (L): CA 58.367 58.367 57.902 0.465 RESID 91 (L): CB 43.623 43.623 41.799 1.824 RESID 91 (L): H 8.193 8.193 7.878 0.315 RESID 92 (T): N 114.081 114.081 115.047 -0.966 RESID 92 (T): HA 3.730 3.730 4.009 -0.279 RESID 92 (T): C 178.158 178.158 176.458 1.700 RESID 92 (T): CA 67.738 67.738 67.351 0.387 RESID 92 (T): CB 68.875 68.875 68.724 0.151 RESID 92 (T): H 8.049 8.049 7.705 0.344 RESID 93 (Q): N 120.734 120.734 120.414 0.320 RESID 93 (Q): HA 4.023 4.023 4.078 -0.055 RESID 93 (Q): C 178.374 178.374 178.516 -0.142 RESID 93 (Q): CA 59.177 59.177 58.869 0.308 RESID 93 (Q): CB 27.867 27.867 28.275 -0.408 RESID 93 (Q): H 8.193 8.193 7.854 0.339 RESID 94 (R): N 118.386 118.386 119.800 -1.414 RESID 94 (R): HA 4.143 4.143 4.404 -0.261 RESID 94 (R): C 179.985 179.985 179.001 0.984 RESID 94 (R): CA 57.787 57.787 57.547 0.240 RESID 94 (R): CB 29.483 29.483 29.681 -0.198 RESID 94 (R): H 8.438 8.438 7.852 0.586 RESID 95 (V): N 121.388 121.388 120.088 1.300 RESID 95 (V): HA 3.359 3.359 3.575 -0.216 RESID 95 (V): C 176.547 176.547 177.547 -1.000 RESID 95 (V): CA 67.427 67.427 66.920 0.507 RESID 95 (V): CB 31.740 31.740 31.570 0.170 RESID 95 (V): H 8.262 8.262 7.814 0.448 RESID 96 (R): N 118.714 118.714 117.967 0.747 RESID 96 (R): HA 4.012 4.012 4.197 -0.185 RESID 96 (R): C 179.144 179.144 178.898 0.246 RESID 96 (R): CA 59.666 59.666 59.209 0.457 RESID 96 (R): CB 30.177 30.177 29.934 0.243 RESID 96 (R): H 7.930 7.930 8.126 -0.196 RESID 97 (E): N 118.159 118.159 120.532 -2.373 RESID 97 (E): HA 3.998 3.998 4.087 -0.089 RESID 97 (E): C 178.519 178.519 178.126 0.393 RESID 97 (E): CA 59.064 59.064 59.002 0.062 RESID 97 (E): CB 29.591 29.591 29.108 0.483 RESID 97 (E): H 8.258 8.258 8.314 -0.056 RESID 98 (F): N 121.048 121.048 121.398 -0.350 RESID 98 (F): HA 4.153 4.153 4.053 0.100 RESID 98 (F): C 177.148 177.148 177.210 -0.062 RESID 98 (F): CA 61.212 61.212 61.639 -0.427 RESID 98 (F): CB 39.860 39.860 39.244 0.616 RESID 98 (F): H 8.152 8.152 7.842 0.310 RESID 99 (L): N 117.083 117.083 115.792 1.291 RESID 99 (L): HA 3.754 3.754 3.807 -0.053 RESID 99 (L): C 178.470 178.470 178.030 0.440 RESID 99 (L): CA 56.290 56.290 56.637 -0.347 RESID 99 (L): CB 41.003 41.003 41.379 -0.376 RESID 99 (L): H 7.980 7.980 7.851 0.129 RESID 100 (K): N 120.538 120.538 116.802 3.736 RESID 100 (K): HA 4.127 4.127 4.223 -0.096 RESID 100 (K): C 178.519 178.519 178.143 0.376 RESID 100 (K): CA 59.128 59.128 58.517 0.611 RESID 100 (K): CB 32.034 32.034 32.767 -0.733 RESID 100 (K): H 7.884 7.884 7.360 0.524 RESID 101 (T): N 111.476 111.476 115.959 -4.483 RESID 101 (T): HA 4.186 4.186 4.153 0.033 RESID 101 (T): C 175.297 175.297 175.223 0.074 RESID 101 (T): CA 63.285 63.285 65.631 -2.346 RESID 101 (T): CB 69.257 69.257 69.300 -0.043 RESID 101 (T): H 7.854 7.854 7.680 0.174 RESID 102 (A): N 124.390 124.390 122.695 1.695 RESID 102 (A): HA 4.045 4.045 4.117 -0.072 RESID 102 (A): C 178.014 178.014 179.012 -0.998 RESID 102 (A): CA 53.472 53.472 53.011 0.461 RESID 102 (A): CB 18.606 18.606 17.855 0.751 RESID 102 (A): H 7.873 7.873 7.659 0.214 RESID 103 (G): N 105.868 105.868 105.774 0.094 RESID 103 (G): C 174.143 174.143 175.200 -1.057 RESID 103 (G): CA 45.564 45.564 46.437 -0.873 RESID 103 (G): H 7.980 7.980 8.393 -0.413 RESID 104 (S): N 115.271 115.271 112.812 2.459 RESID 104 (S): HA 4.430 4.430 4.433 -0.003 RESID 104 (S): C 174.575 174.575 174.279 0.296 RESID 104 (S): CA 58.755 58.755 59.070 -0.315 RESID 104 (S): CB 63.523 63.523 64.343 -0.820 RESID 104 (S): H 7.941 7.941 7.862 0.079 RESID 105 (L): N 123.200 123.200 126.267 -3.067 RESID 105 (L): HA 4.340 4.340 4.267 0.073 RESID 105 (L): C 177.172 177.172 175.917 1.255 RESID 105 (L): CA 54.975 54.975 54.964 0.011 RESID 105 (L): CB 42.065 42.065 40.522 1.543 RESID 105 (L): H 8.194 8.194 7.757 0.437 RESID 106 (E): N 120.595 120.595 122.709 -2.114 RESID 106 (E): HA 4.187 4.187 4.403 -0.216 RESID 106 (E): C 173.974 173.974 176.052 -2.078 RESID 106 (E): CA 56.702 56.702 56.112 0.590 RESID 106 (E): CB 30.185 30.185 29.947 0.238 RESID 106 (E): H 8.248 8.248 8.270 -0.022 RESID 107 (H): N 125.693 125.693 123.152 2.541 RESID 107 (H): HA 4.396 4.396 4.549 -0.153 RESID 107 (H): CA 57.441 57.441 55.772 1.669 RESID 107 (H): CB 30.442 30.442 29.952 0.490 RESID 107 (H): H 7.963 7.963 8.949 -0.986 N HA C CA CB H RESID 3 (K): -3.921 -0.363 -0.842 0.973 -1.049 0.355 RESID 4 (V): -4.831 0.852 -0.310 -1.979 2.100 -0.524 RESID 5 (L): 1.726 -0.093 -1.474 -0.330 -0.915 -0.008 RESID 6 (L): -1.237 -0.014 -0.982 0.121 1.343 0.251 RESID 7 (V): -2.284 0.537 -0.781 -1.124 1.313 0.550 RESID 8 (I): -2.202 0.185 0.143 -0.488 1.211 0.033 RESID 9 (S): -2.255 0.085 1.637 -0.662 0.374 -0.354 RESID 10 (T): -3.519 -0.079 -0.231 0.742 0.066 -0.607 RESID 11 (D): -2.712 0.061 ----- -0.964 0.263 0.201 RESID 12 (T): ----- 0.107 0.299 -2.423 -0.274 ----- RESID 13 (N): 2.606 0.016 0.445 -0.068 0.495 -0.006 RESID 14 (I): -0.115 0.074 -0.267 0.131 -0.049 0.269 RESID 15 (I): -2.005 -0.022 -1.194 -2.560 -0.631 -0.545 RESID 16 (S): -0.863 -0.003 -0.278 -0.207 0.170 -0.263 RESID 17 (S): -2.100 0.064 0.367 -0.339 0.162 -0.021 RESID 18 (V): -0.497 -0.178 -0.095 -0.410 0.105 0.225 RESID 19 (Q): 1.226 -0.140 -0.532 0.273 -0.000 0.198 RESID 20 (E): 0.224 -0.153 -0.777 0.079 -0.155 0.163 RESID 21 (R): -0.869 0.020 -0.108 0.508 0.164 -0.439 RESID 22 (A): -0.071 0.122 -0.608 -0.090 -0.796 -0.014 RESID 23 (K): 0.315 -0.011 -0.037 0.119 -0.267 0.181 RESID 24 (H): -1.133 -0.008 ----- -0.807 0.777 -0.091 RESID 25 (N): ----- 0.010 -2.248 -1.120 1.478 ----- RESID 26 (Y): -1.589 0.422 ----- -0.974 0.983 -0.040 RESID 27 (P): ----- 0.114 -0.039 -0.968 0.011 ----- RESID 28 (G): 3.042 ----- ----- 1.803 ----- -0.119 RESID 29 (R): ----- 0.059 ----- -0.413 -1.005 ----- RESID 30 (Y): ----- 0.074 -1.352 5.205 0.685 ----- RESID 31 (I): -0.757 0.496 0.163 -0.681 1.403 0.296 RESID 32 (R): -2.436 0.140 -0.033 0.088 0.481 0.121 RESID 33 (T): 0.589 -0.058 -0.352 1.063 -0.289 0.165 RESID 34 (A): -1.805 0.173 -0.181 -0.405 -0.481 -0.074 RESID 35 (T): -0.875 0.021 -0.727 -0.151 1.469 1.822 RESID 36 (S): -2.487 0.021 -0.269 -0.211 0.844 -0.176 RESID 37 (S): -1.324 -0.061 0.060 0.016 -0.332 -0.036 RESID 38 (Q): -0.593 -0.312 -0.517 -0.217 -0.038 -0.482 RESID 39 (D): -1.399 0.026 -0.476 -0.094 0.665 -0.602 RESID 40 (I): -3.044 -0.169 -1.196 -1.041 -1.314 -0.350 RESID 41 (R): 1.092 -0.020 0.347 1.152 -0.061 -0.151 RESID 42 (D): 1.135 -0.059 0.438 0.453 -0.096 0.551 RESID 43 (I): 2.803 -0.159 -1.856 -0.115 -0.207 0.684 RESID 44 (I): 1.015 0.083 0.099 -0.223 -0.878 0.149 RESID 45 (K): -1.110 0.028 0.023 -0.634 -0.083 -0.020 RESID 46 (S): -2.327 0.129 -0.709 -1.145 0.653 0.423 RESID 47 (M): 1.643 0.254 -0.060 -0.366 0.964 0.033 RESID 48 (K): 1.473 -0.126 -1.324 -0.444 -0.219 0.393 RESID 49 (D): 1.026 0.043 -1.774 -0.792 -0.885 0.482 RESID 50 (N): -0.331 -0.094 ----- 0.159 -0.920 -0.127 RESID 51 (G): ----- ----- 0.166 0.970 ----- ----- RESID 52 (K): 4.864 0.551 ----- -2.446 0.962 0.001 RESID 53 (P): ----- 0.335 -0.411 -0.695 0.902 ----- RESID 54 (L): -6.025 0.024 -0.766 0.595 0.784 -0.790 RESID 55 (V): 4.261 -0.123 -0.611 -0.274 -1.961 0.696 RESID 56 (V): 0.130 -0.241 -0.958 -1.076 -0.503 0.344 RESID 57 (F): -2.113 -0.014 -0.867 0.120 0.095 -0.333 RESID 58 (V): -1.867 0.108 -1.131 0.013 2.782 0.594 RESID 59 (N): 0.586 0.154 -0.567 -0.029 -0.947 0.594 RESID 60 (G): -0.987 ----- 0.728 0.093 ----- -0.189 RESID 61 (A): 0.203 -0.518 1.141 1.424 -3.588 -0.255 RESID 62 (S): 4.835 -0.102 ----- -0.268 -0.236 0.057 RESID 63 (Q): ----- -0.152 ----- -0.317 -0.083 ----- RESID 64 (N): ----- 0.046 -0.485 0.085 0.674 ----- RESID 65 (D): 3.347 -0.400 -0.560 1.577 -0.348 0.138 RESID 66 (V): -0.568 -0.166 -0.121 0.298 -0.249 0.014 RESID 67 (N): 1.691 -0.081 -0.517 0.103 -0.099 0.083 RESID 68 (E): 0.404 0.123 0.219 0.345 -0.506 0.851 RESID 69 (F): -2.432 -0.183 -1.161 -0.325 -0.817 -0.010 RESID 70 (Q): -0.728 0.164 -0.485 0.220 0.459 -0.287 RESID 71 (N): -0.042 -0.025 0.525 -0.056 0.177 0.320 RESID 72 (E): 1.760 0.067 -0.681 -0.095 0.024 0.249 RESID 73 (A): -0.437 -0.166 0.588 0.555 -1.049 0.516 RESID 74 (K): -1.101 0.072 1.093 0.343 0.096 -0.232 RESID 75 (K): 2.399 -0.221 0.324 0.639 0.158 -0.141 RESID 76 (E): -2.768 0.105 -0.295 -0.316 0.734 0.116 RESID 77 (G): 2.269 ----- 0.088 1.052 ----- 0.478 RESID 78 (V): 0.950 0.229 -0.766 -1.940 1.886 0.701 RESID 79 (S): 0.208 -0.155 -0.232 -0.445 -0.150 0.440 RESID 80 (Y): 0.590 0.352 -1.274 -0.727 -0.538 -0.095 RESID 81 (D): -3.217 0.007 -0.910 -1.291 0.148 -0.080 RESID 82 (V): -2.983 0.535 -1.122 -1.060 1.811 0.010 RESID 83 (L): 0.428 -0.097 -2.442 -0.359 0.985 0.183 RESID 84 (K): -1.082 0.344 -0.029 -1.293 1.254 -0.146 RESID 85 (S): -3.668 -0.132 1.021 0.065 -1.405 -0.507 RESID 86 (T): 2.565 -0.205 -1.219 0.025 0.077 0.290 RESID 87 (D): -1.055 0.366 ----- -1.458 -1.381 0.535 RESID 88 (P): ----- -0.260 1.086 -0.135 -0.358 ----- RESID 89 (E): 2.672 0.018 -0.499 0.496 -0.449 0.081 RESID 90 (E): 0.470 -0.037 0.092 0.067 0.291 -0.785 RESID 91 (L): -1.908 -0.145 -1.617 0.465 1.824 0.315 RESID 92 (T): -0.966 -0.279 1.700 0.387 0.151 0.344 RESID 93 (Q): 0.320 -0.055 -0.142 0.308 -0.408 0.339 RESID 94 (R): -1.414 -0.261 0.984 0.240 -0.198 0.586 RESID 95 (V): 1.300 -0.216 -1.000 0.507 0.170 0.448 RESID 96 (R): 0.747 -0.185 0.246 0.457 0.243 -0.196 RESID 97 (E): -2.373 -0.089 0.393 0.062 0.483 -0.056 RESID 98 (F): -0.350 0.100 -0.062 -0.427 0.616 0.310 RESID 99 (L): 1.291 -0.053 0.440 -0.347 -0.376 0.129 RESID 100 (K): 3.736 -0.096 0.376 0.611 -0.733 0.524 RESID 101 (T): -4.483 0.033 0.074 -2.346 -0.043 0.174 RESID 102 (A): 1.695 -0.072 -0.998 0.461 0.751 0.214 RESID 103 (G): 0.094 ----- -1.057 -0.873 ----- -0.413 RESID 104 (S): 2.459 -0.003 0.296 -0.315 -0.820 0.079 RESID 105 (L): -3.067 0.073 1.255 0.011 1.543 0.437 RESID 106 (E): -2.114 -0.216 -2.078 0.590 0.238 -0.022 RESID 107 (H): 2.541 -0.153 ----- 1.669 0.490 -0.986 DATA CS_STAT_INFO N RMS: 2.174 ppm Count: 95 Average Difference: 0.313 +/- 2.163 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 100 Average Difference: -0.008 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 95 Average Difference: 0.335 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 106 Average Difference: 0.144 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 100 Average Difference: -0.108 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 95 Average Difference: -0.086 +/- 0.406 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): C 170.007 170.007 172.055 -2.048 RESID 2 (G): CA 43.762 43.762 44.875 -1.113 RESID 3 (K): N 121.714 121.714 121.468 0.246 RESID 3 (K): HA 4.759 4.759 4.768 -0.009 RESID 3 (K): C 174.575 174.575 176.101 -1.526 RESID 3 (K): CA 55.894 55.894 55.368 0.526 RESID 3 (K): CB 34.690 34.690 34.098 0.592 RESID 3 (K): H 8.349 8.349 8.476 -0.127 RESID 4 (V): N 120.652 120.652 126.112 -5.460 RESID 4 (V): HA 5.313 5.313 4.406 0.907 RESID 4 (V): C 174.119 174.119 174.436 -0.317 RESID 4 (V): CA 60.007 60.007 61.601 -1.594 RESID 4 (V): CB 35.415 35.415 33.933 1.482 RESID 4 (V): H 8.213 8.213 8.745 -0.532 RESID 5 (L): N 129.714 129.714 127.419 2.295 RESID 5 (L): HA 4.475 4.475 4.383 0.092 RESID 5 (L): C 173.133 173.133 174.695 -1.562 RESID 5 (L): CA 52.661 52.661 52.951 -0.290 RESID 5 (L): CB 41.799 41.799 42.376 -0.577 RESID 5 (L): H 8.400 8.400 8.180 0.220 RESID 6 (L): N 129.544 129.544 130.543 -0.999 RESID 6 (L): HA 4.557 4.557 4.651 -0.093 RESID 6 (L): C 173.758 173.758 174.791 -1.033 RESID 6 (L): CA 53.528 53.528 53.489 0.039 RESID 6 (L): CB 43.517 43.517 42.421 1.096 RESID 6 (L): H 8.854 8.854 8.895 -0.041 RESID 7 (V): N 126.599 126.599 128.617 -2.018 RESID 7 (V): HA 4.495 4.495 4.009 0.486 RESID 7 (V): C 174.022 174.022 174.614 -0.592 RESID 7 (V): CA 61.676 61.676 62.121 -0.445 RESID 7 (V): CB 32.228 32.228 30.413 1.815 RESID 7 (V): H 8.931 8.931 8.630 0.301 RESID 8 (I): N 126.316 126.316 128.474 -2.158 RESID 8 (I): HA 4.558 4.558 4.398 0.160 RESID 8 (I): C 174.575 174.575 174.597 -0.022 RESID 8 (I): CA 59.755 59.755 60.544 -0.789 RESID 8 (I): CB 41.057 41.057 40.043 1.014 RESID 8 (I): H 8.846 8.846 8.608 0.238 RESID 9 (S): N 117.819 117.819 118.913 -1.094 RESID 9 (S): HA 4.823 4.823 4.617 0.206 RESID 9 (S): C 175.176 175.176 174.202 0.974 RESID 9 (S): CA 56.959 56.959 56.506 0.453 RESID 9 (S): CB 65.618 65.618 65.599 0.019 RESID 9 (S): H 8.537 8.537 8.381 0.156 RESID 10 (T): N 114.455 114.455 116.777 -2.322 RESID 10 (T): HA 4.326 4.326 4.202 0.124 RESID 10 (T): C 173.710 173.710 174.642 -0.932 RESID 10 (T): CA 62.303 62.303 64.302 -1.999 RESID 10 (T): CB 68.721 68.721 68.960 -0.239 RESID 10 (T): H 7.930 7.930 8.484 -0.554 RESID 11 (D): N 120.935 120.935 122.570 -1.635 RESID 11 (D): HA 4.965 4.965 4.846 0.119 RESID 11 (D): CA 52.772 52.772 54.244 -1.472 RESID 11 (D): CB 42.329 42.329 41.364 0.965 RESID 11 (D): H 7.713 7.713 7.984 -0.271 RESID 12 (T): HA 4.003 4.003 3.915 0.088 RESID 12 (T): C 176.141 176.141 175.758 0.383 RESID 12 (T): CA 64.742 64.742 66.380 -1.638 RESID 12 (T): CB 68.620 68.620 69.056 -0.436 RESID 13 (N): N 121.260 121.260 119.859 1.401 RESID 13 (N): HA 4.547 4.547 4.519 0.028 RESID 13 (N): C 177.821 177.821 177.364 0.457 RESID 13 (N): CA 56.017 56.017 56.076 -0.059 RESID 13 (N): CB 38.150 38.150 37.596 0.554 RESID 13 (N): H 8.618 8.618 8.631 -0.013 RESID 14 (I): N 120.595 120.595 120.381 0.214 RESID 14 (I): HA 3.924 3.924 3.870 0.054 RESID 14 (I): C 177.533 177.533 177.730 -0.197 RESID 14 (I): CA 63.172 63.172 63.188 -0.016 RESID 14 (I): CB 37.182 37.182 37.301 -0.119 RESID 14 (I): H 7.728 7.728 7.517 0.211 RESID 15 (I): N 118.896 118.896 119.828 -0.932 RESID 15 (I): HA 3.612 3.612 3.626 -0.014 RESID 15 (I): C 177.052 177.052 178.009 -0.957 RESID 15 (I): CA 63.429 63.429 65.573 -2.144 RESID 15 (I): CB 36.900 36.900 37.319 -0.419 RESID 15 (I): H 7.452 7.452 7.718 -0.266 RESID 16 (S): N 114.833 114.833 115.823 -0.990 RESID 16 (S): HA 4.057 4.057 4.055 0.002 RESID 16 (S): C 176.427 176.427 176.716 -0.289 RESID 16 (S): CA 61.598 61.598 62.094 -0.496 RESID 16 (S): CB 62.681 62.681 62.864 -0.183 RESID 16 (S): H 7.981 7.981 8.328 -0.347 RESID 17 (S): N 116.552 116.552 118.418 -1.866 RESID 17 (S): HA 4.250 4.250 4.411 -0.161 RESID 17 (S): C 176.908 176.908 176.827 0.081 RESID 17 (S): CA 61.301 61.301 60.909 0.392 RESID 17 (S): CB 62.948 62.948 62.891 0.057 RESID 17 (S): H 7.732 7.732 7.657 0.075 RESID 18 (V): N 121.898 121.898 122.018 -0.120 RESID 18 (V): HA 3.671 3.671 3.841 -0.170 RESID 18 (V): C 178.014 178.014 177.827 0.187 RESID 18 (V): CA 66.150 66.150 65.944 0.207 RESID 18 (V): CB 31.615 31.615 30.981 0.634 RESID 18 (V): H 8.115 8.115 7.978 0.137 RESID 19 (Q): N 120.652 120.652 120.059 0.593 RESID 19 (Q): HA 3.250 3.250 2.958 0.292 RESID 19 (Q): C 177.581 177.581 177.957 -0.376 RESID 19 (Q): CA 59.410 59.410 59.173 0.237 RESID 19 (Q): CB 28.150 28.150 28.059 0.091 RESID 19 (Q): H 8.293 8.293 8.026 0.267 RESID 20 (E): N 118.756 118.756 119.027 -0.271 RESID 20 (E): HA 3.927 3.927 3.921 0.006 RESID 20 (E): C 178.783 178.783 179.286 -0.503 RESID 20 (E): CA 58.953 58.953 59.390 -0.437 RESID 20 (E): CB 29.061 29.061 29.275 -0.214 RESID 20 (E): H 7.929 7.929 7.803 0.126 RESID 21 (R): N 118.499 118.499 119.058 -0.559 RESID 21 (R): HA 4.080 4.080 3.987 0.093 RESID 21 (R): C 178.615 178.615 178.853 -0.238 RESID 21 (R): CA 58.730 58.730 59.555 -0.825 RESID 21 (R): CB 29.846 29.846 30.204 -0.358 RESID 21 (R): H 7.664 7.664 7.686 -0.022 RESID 22 (A): N 122.068 122.068 121.203 0.865 RESID 22 (A): HA 4.389 4.389 4.301 0.088 RESID 22 (A): C 178.903 178.903 179.605 -0.702 RESID 22 (A): CA 55.271 55.271 55.271 0.000 RESID 22 (A): CB 17.817 17.817 18.613 -0.796 RESID 22 (A): H 8.276 8.276 8.329 -0.053 RESID 23 (K): N 116.347 116.347 118.031 -1.684 RESID 23 (K): HA 4.172 4.172 4.201 -0.029 RESID 23 (K): C 177.773 177.773 178.058 -0.285 RESID 23 (K): CA 58.686 58.686 59.035 -0.349 RESID 23 (K): CB 32.287 32.287 32.660 -0.373 RESID 23 (K): H 8.156 8.156 7.864 0.292 RESID 24 (H): N 116.403 116.403 117.227 -0.824 RESID 24 (H): HA 4.420 4.420 4.407 0.013 RESID 24 (H): CA 57.931 57.931 58.516 -0.585 RESID 24 (H): CB 30.724 30.724 29.933 0.791 RESID 24 (H): H 7.588 7.588 8.084 -0.496 RESID 25 (N): HA 4.568 4.568 4.429 0.139 RESID 25 (N): C 173.902 173.902 175.385 -1.483 RESID 25 (N): CA 54.153 54.153 54.744 -0.591 RESID 25 (N): CB 41.028 41.028 39.544 1.484 RESID 26 (Y): N 118.565 118.565 119.237 -0.672 RESID 26 (Y): HA 4.996 4.996 4.839 0.157 RESID 26 (Y): CA 55.793 55.793 55.556 0.237 RESID 26 (Y): CB 39.387 39.387 38.157 1.230 RESID 26 (Y): H 8.039 8.039 7.994 0.045 RESID 27 (P): HA 4.442 4.442 4.489 -0.047 RESID 27 (P): C 177.193 177.193 177.001 0.192 RESID 27 (P): CA 62.903 62.903 63.330 -0.427 RESID 27 (P): CB 32.278 32.278 31.992 0.285 RESID 28 (G): N 110.089 110.089 107.964 2.125 RESID 28 (G): CA 46.992 46.992 45.755 1.237 RESID 28 (G): H 8.567 8.567 8.743 -0.176 RESID 29 (R): HA 4.227 4.227 4.143 0.084 RESID 29 (R): CA 56.887 56.887 57.712 -0.825 RESID 29 (R): CB 28.870 28.870 30.196 -1.326 RESID 30 (Y): HA 4.716 4.716 4.606 0.110 RESID 30 (Y): C 173.493 173.493 174.807 -1.314 RESID 30 (Y): CA 63.528 63.528 58.021 5.507 RESID 30 (Y): CB 39.452 39.452 38.882 0.570 RESID 31 (I): N 118.868 118.868 118.199 0.669 RESID 31 (I): HA 5.093 5.093 4.688 0.405 RESID 31 (I): C 175.128 175.128 175.281 -0.153 RESID 31 (I): CA 59.646 59.646 60.032 -0.386 RESID 31 (I): CB 40.302 40.302 38.705 1.597 RESID 31 (I): H 7.719 7.719 7.542 0.177 RESID 32 (R): N 125.353 125.353 127.917 -2.564 RESID 32 (R): HA 4.916 4.916 4.785 0.131 RESID 32 (R): C 174.431 174.431 174.565 -0.134 RESID 32 (R): CA 53.599 53.599 53.470 0.129 RESID 32 (R): CB 34.801 34.801 34.718 0.083 RESID 32 (R): H 9.246 9.246 9.032 0.214 RESID 33 (T): N 116.017 116.017 114.346 1.671 RESID 33 (T): HA 5.167 5.167 5.393 -0.226 RESID 33 (T): C 173.325 173.325 173.709 -0.384 RESID 33 (T): CA 61.031 61.031 60.091 0.940 RESID 33 (T): CB 70.351 70.351 71.255 -0.904 RESID 33 (T): H 8.568 8.568 8.330 0.238 RESID 34 (A): N 126.429 126.429 125.836 0.593 RESID 34 (A): HA 4.844 4.844 4.613 0.231 RESID 34 (A): C 175.898 175.898 175.583 0.315 RESID 34 (A): CA 50.522 50.522 50.884 -0.362 RESID 34 (A): CB 19.981 19.981 20.984 -1.003 RESID 34 (A): H 8.729 8.729 8.766 -0.037 RESID 35 (T): N 116.630 116.630 117.032 -0.402 RESID 35 (T): HA 4.578 4.578 4.577 0.001 RESID 35 (T): C 173.373 173.373 174.476 -1.103 RESID 35 (T): CA 61.683 61.683 61.768 -0.085 RESID 35 (T): CB 70.732 70.732 69.824 0.908 RESID 35 (T): H 10.129 10.129 8.626 1.503 RESID 36 (S): N 113.402 113.402 113.961 -0.559 RESID 36 (S): HA 4.836 4.836 4.921 -0.085 RESID 36 (S): C 174.458 174.458 174.258 0.200 RESID 36 (S): CA 56.524 56.524 56.160 0.364 RESID 36 (S): CB 66.884 66.884 64.100 2.784 RESID 36 (S): H 7.632 7.632 7.739 -0.107 RESID 37 (S): N 116.371 116.371 118.676 -2.305 RESID 37 (S): HA 4.069 4.069 4.267 -0.198 RESID 37 (S): C 176.403 176.403 176.083 0.320 RESID 37 (S): CA 61.535 61.535 61.826 -0.291 RESID 37 (S): CB 62.527 62.527 63.058 -0.531 RESID 37 (S): H 8.898 8.898 8.991 -0.093 RESID 38 (Q): N 121.235 121.235 120.257 0.978 RESID 38 (Q): HA 3.878 3.878 4.082 -0.204 RESID 38 (Q): C 177.533 177.533 178.096 -0.563 RESID 38 (Q): CA 58.904 58.904 58.767 0.137 RESID 38 (Q): CB 27.762 27.762 27.983 -0.221 RESID 38 (Q): H 8.360 8.360 7.581 0.779 RESID 39 (D): N 118.782 118.782 120.378 -1.596 RESID 39 (D): HA 4.388 4.388 4.417 -0.029 RESID 39 (D): C 178.158 178.158 178.697 -0.539 RESID 39 (D): CA 57.465 57.465 57.076 0.389 RESID 39 (D): CB 41.077 41.077 40.426 0.651 RESID 39 (D): H 7.819 7.819 7.725 0.094 RESID 40 (I): N 117.989 117.989 121.349 -3.360 RESID 40 (I): HA 3.554 3.554 3.665 -0.111 RESID 40 (I): C 176.908 176.908 178.092 -1.184 RESID 40 (I): CA 64.315 64.315 65.278 -0.963 RESID 40 (I): CB 36.541 36.541 37.848 -1.307 RESID 40 (I): H 7.463 7.463 7.798 -0.335 RESID 41 (R): N 119.009 119.009 118.186 0.823 RESID 41 (R): HA 3.852 3.852 3.909 -0.057 RESID 41 (R): C 178.951 178.951 178.674 0.277 RESID 41 (R): CA 60.212 60.212 58.711 1.501 RESID 41 (R): CB 29.311 29.311 29.165 0.147 RESID 41 (R): H 7.906 7.906 8.077 -0.171 RESID 42 (D): N 120.482 120.482 119.257 1.225 RESID 42 (D): HA 4.394 4.394 4.471 -0.077 RESID 42 (D): C 179.216 179.216 178.829 0.387 RESID 42 (D): CA 57.542 57.542 57.129 0.413 RESID 42 (D): CB 40.597 40.597 40.722 -0.125 RESID 42 (D): H 8.344 8.344 7.617 0.727 RESID 43 (I): N 122.521 122.521 120.217 2.304 RESID 43 (I): HA 3.524 3.524 3.697 -0.173 RESID 43 (I): C 176.282 176.282 178.174 -1.892 RESID 43 (I): CA 65.488 65.488 65.422 0.066 RESID 43 (I): CB 38.049 38.049 38.237 -0.188 RESID 43 (I): H 8.519 8.519 7.807 0.712 RESID 44 (I): N 120.597 120.597 119.943 0.654 RESID 44 (I): HA 3.554 3.554 3.556 -0.002 RESID 44 (I): C 177.941 177.941 177.862 0.079 RESID 44 (I): CA 64.518 64.518 65.030 -0.512 RESID 44 (I): CB 36.409 36.409 37.414 -1.005 RESID 44 (I): H 8.185 8.185 8.025 0.160 RESID 45 (K): N 118.708 118.708 119.888 -1.180 RESID 45 (K): HA 3.960 3.960 3.837 0.123 RESID 45 (K): C 178.855 178.855 178.855 0.000 RESID 45 (K): CA 59.597 59.597 60.346 -0.749 RESID 45 (K): CB 32.085 32.085 32.211 -0.126 RESID 45 (K): H 7.923 7.923 8.097 -0.174 RESID 46 (S): N 113.741 113.741 113.550 0.191 RESID 46 (S): HA 4.377 4.377 4.279 0.098 RESID 46 (S): C 175.729 175.729 176.711 -0.982 RESID 46 (S): CA 60.566 60.566 61.121 -0.555 RESID 46 (S): CB 63.479 63.479 63.045 0.434 RESID 46 (S): H 7.921 7.921 7.601 0.320 RESID 47 (M): N 119.745 119.745 120.100 -0.355 RESID 47 (M): HA 4.607 4.607 4.292 0.315 RESID 47 (M): C 177.557 177.557 178.030 -0.473 RESID 47 (M): CA 55.646 55.646 56.244 -0.598 RESID 47 (M): CB 32.363 32.363 31.573 0.790 RESID 47 (M): H 7.855 7.855 7.852 0.003 RESID 48 (K): N 120.595 120.595 118.537 2.058 RESID 48 (K): HA 4.077 4.077 4.107 -0.030 RESID 48 (K): C 176.860 176.860 178.028 -1.168 RESID 48 (K): CA 58.000 58.000 58.982 -0.982 RESID 48 (K): CB 32.278 32.278 32.251 0.027 RESID 48 (K): H 7.682 7.682 7.577 0.105 RESID 49 (D): N 118.386 118.386 115.917 2.469 RESID 49 (D): HA 4.593 4.593 4.703 -0.110 RESID 49 (D): C 175.417 175.417 176.362 -0.945 RESID 49 (D): CA 55.131 55.131 55.171 -0.040 RESID 49 (D): CB 40.784 40.784 41.361 -0.577 RESID 49 (D): H 8.314 8.314 7.770 0.544 RESID 50 (N): N 115.136 115.136 119.683 -4.547 RESID 50 (N): HA 4.724 4.724 4.653 0.071 RESID 50 (N): CA 53.047 53.047 53.731 -0.684 RESID 50 (N): CB 39.933 39.933 38.302 1.631 RESID 50 (N): H 7.794 7.794 8.183 -0.389 RESID 51 (G): C 174.359 174.359 173.017 1.342 RESID 51 (G): CA 45.950 45.950 45.249 0.701 RESID 52 (K): N 122.683 122.683 118.735 3.948 RESID 52 (K): HA 4.561 4.561 4.839 -0.278 RESID 52 (K): CA 54.153 54.153 52.624 1.529 RESID 52 (K): CB 32.278 32.278 33.350 -1.072 RESID 52 (K): H 8.035 8.035 7.469 0.566 RESID 53 (P): HA 5.083 5.083 5.156 -0.073 RESID 53 (P): C 175.345 175.345 175.722 -0.377 RESID 53 (P): CA 62.405 62.405 62.619 -0.214 RESID 53 (P): CB 33.069 33.069 32.664 0.405 RESID 54 (L): N 118.103 118.103 119.460 -1.357 RESID 54 (L): HA 4.970 4.970 4.993 -0.023 RESID 54 (L): C 174.383 174.383 175.445 -1.062 RESID 54 (L): CA 54.011 54.011 53.752 0.259 RESID 54 (L): CB 47.981 47.981 47.250 0.731 RESID 54 (L): H 8.138 8.138 8.585 -0.447 RESID 55 (V): N 124.786 124.786 120.772 4.014 RESID 55 (V): HA 4.407 4.407 4.326 0.081 RESID 55 (V): C 173.469 173.469 173.853 -0.384 RESID 55 (V): CA 61.163 61.163 61.718 -0.555 RESID 55 (V): CB 32.868 32.868 33.715 -0.847 RESID 55 (V): H 8.877 8.877 8.417 0.460 RESID 56 (V): N 126.202 126.202 127.448 -1.246 RESID 56 (V): HA 4.705 4.705 4.719 -0.014 RESID 56 (V): C 174.143 174.143 175.059 -0.916 RESID 56 (V): CA 59.298 59.298 61.122 -1.824 RESID 56 (V): CB 33.676 33.676 32.373 1.303 RESID 56 (V): H 8.912 8.912 8.297 0.615 RESID 57 (F): N 125.409 125.409 128.076 -2.667 RESID 57 (F): HA 4.838 4.838 4.583 0.255 RESID 57 (F): C 175.225 175.225 175.888 -0.663 RESID 57 (F): CA 57.230 57.230 57.541 -0.311 RESID 57 (F): CB 39.979 39.979 39.859 0.120 RESID 57 (F): H 8.909 8.909 9.121 -0.212 RESID 58 (V): N 124.333 124.333 126.260 -1.927 RESID 58 (V): HA 4.234 4.234 4.054 0.180 RESID 58 (V): C 174.046 174.046 175.473 -1.427 RESID 58 (V): CA 62.284 62.284 62.523 -0.239 RESID 58 (V): CB 32.350 32.350 30.619 1.731 RESID 58 (V): H 8.847 8.847 8.370 0.477 RESID 59 (N): N 125.862 125.862 125.940 -0.078 RESID 59 (N): HA 4.916 4.916 4.707 0.209 RESID 59 (N): C 174.816 174.816 175.181 -0.365 RESID 59 (N): CA 52.167 52.167 52.153 0.014 RESID 59 (N): CB 38.342 38.342 38.027 0.315 RESID 59 (N): H 8.551 8.551 8.111 0.440 RESID 60 (G): N 111.646 111.646 112.644 -0.998 RESID 60 (G): C 174.070 174.070 173.142 0.928 RESID 60 (G): CA 45.539 45.539 45.518 0.021 RESID 60 (G): H 8.624 8.624 8.061 0.563 RESID 61 (A): N 121.558 121.558 121.879 -0.321 RESID 61 (A): HA 4.281 4.281 4.766 -0.485 RESID 61 (A): C 176.772 176.772 176.911 -0.139 RESID 61 (A): CA 52.307 52.307 50.787 1.520 RESID 61 (A): CB 18.467 18.467 21.251 -2.784 RESID 61 (A): H 7.241 7.241 7.465 -0.224 RESID 62 (S): N 117.883 117.883 115.799 2.084 RESID 62 (S): HA 4.559 4.559 4.498 0.061 RESID 62 (S): CA 56.879 56.879 56.895 -0.016 RESID 62 (S): CB 65.213 65.213 64.241 0.972 RESID 62 (S): H 8.926 8.926 8.441 0.485 RESID 63 (Q): HA 3.939 3.939 4.097 -0.158 RESID 63 (Q): CA 58.673 58.673 58.513 0.160 RESID 63 (Q): CB 28.029 28.029 28.603 -0.574 RESID 64 (N): HA 4.485 4.485 4.387 0.098 RESID 64 (N): C 177.028 177.028 177.574 -0.546 RESID 64 (N): CA 56.169 56.169 56.670 -0.501 RESID 64 (N): CB 38.226 38.226 38.057 0.169 RESID 65 (D): N 121.501 121.501 120.637 0.864 RESID 65 (D): HA 4.360 4.360 4.728 -0.368 RESID 65 (D): C 177.773 177.773 178.574 -0.801 RESID 65 (D): CA 57.536 57.536 57.199 0.337 RESID 65 (D): CB 40.276 40.276 40.634 -0.358 RESID 65 (D): H 7.817 7.817 7.560 0.257 RESID 66 (V): N 120.142 120.142 119.416 0.726 RESID 66 (V): HA 3.356 3.356 3.660 -0.304 RESID 66 (V): C 177.749 177.749 177.912 -0.163 RESID 66 (V): CA 66.871 66.871 66.229 0.642 RESID 66 (V): CB 31.330 31.330 31.069 0.261 RESID 66 (V): H 7.815 7.815 7.749 0.066 RESID 67 (N): N 119.575 119.575 118.540 1.035 RESID 67 (N): HA 4.419 4.419 4.525 -0.106 RESID 67 (N): C 177.413 177.413 177.908 -0.495 RESID 67 (N): CA 56.299 56.299 56.027 0.272 RESID 67 (N): CB 37.746 37.746 37.960 -0.214 RESID 67 (N): H 8.359 8.359 8.224 0.135 RESID 68 (E): N 121.218 121.218 121.466 -0.248 RESID 68 (E): HA 4.134 4.134 3.981 0.153 RESID 68 (E): C 178.519 178.519 178.549 -0.030 RESID 68 (E): CA 59.631 59.631 59.272 0.359 RESID 68 (E): CB 28.972 28.972 29.465 -0.493 RESID 68 (E): H 8.348 8.348 7.557 0.791 RESID 69 (F): N 119.235 119.235 121.266 -2.031 RESID 69 (F): HA 3.764 3.764 4.037 -0.273 RESID 69 (F): C 175.946 175.946 177.125 -1.179 RESID 69 (F): CA 61.755 61.755 61.617 0.138 RESID 69 (F): CB 38.206 38.206 38.996 -0.790 RESID 69 (F): H 8.206 8.206 7.953 0.253 RESID 70 (Q): N 116.573 116.573 117.126 -0.553 RESID 70 (Q): HA 3.292 3.292 2.833 0.459 RESID 70 (Q): C 177.941 177.941 178.386 -0.445 RESID 70 (Q): CA 59.438 59.438 58.909 0.529 RESID 70 (Q): CB 28.909 28.909 28.221 0.688 RESID 70 (Q): H 8.045 8.045 7.915 0.130 RESID 71 (N): N 118.046 118.046 118.198 -0.152 RESID 71 (N): HA 4.414 4.414 4.401 0.013 RESID 71 (N): C 178.206 178.206 177.710 0.496 RESID 71 (N): CA 55.980 55.980 56.062 -0.082 RESID 71 (N): CB 38.176 38.176 38.123 0.053 RESID 71 (N): H 8.305 8.305 7.938 0.367 RESID 72 (E): N 121.444 121.444 120.217 1.227 RESID 72 (E): HA 4.019 4.019 3.973 0.046 RESID 72 (E): C 178.086 178.086 178.792 -0.706 RESID 72 (E): CA 58.742 58.742 59.100 -0.358 RESID 72 (E): CB 28.947 28.947 29.495 -0.548 RESID 72 (E): H 8.488 8.488 7.978 0.510 RESID 73 (A): N 121.841 121.841 122.708 -0.867 RESID 73 (A): HA 3.644 3.644 3.763 -0.119 RESID 73 (A): C 179.576 179.576 179.083 0.493 RESID 73 (A): CA 55.743 55.743 55.464 0.279 RESID 73 (A): CB 17.209 17.209 18.118 -0.909 RESID 73 (A): H 8.524 8.524 8.045 0.479 RESID 74 (K): N 116.743 116.743 117.889 -1.146 RESID 74 (K): HA 4.202 4.202 4.118 0.084 RESID 74 (K): C 180.000 180.000 178.788 1.212 RESID 74 (K): CA 59.147 59.147 58.894 0.253 RESID 74 (K): CB 32.437 32.437 32.373 0.064 RESID 74 (K): H 7.756 7.756 7.852 -0.096 RESID 75 (K): N 120.312 120.312 117.585 2.727 RESID 75 (K): HA 4.004 4.004 4.246 -0.242 RESID 75 (K): C 178.326 178.326 178.374 -0.048 RESID 75 (K): CA 59.178 59.178 58.411 0.767 RESID 75 (K): CB 32.306 32.306 32.271 0.035 RESID 75 (K): H 7.697 7.697 7.669 0.028 RESID 76 (E): N 114.648 114.648 117.528 -2.880 RESID 76 (E): HA 4.469 4.469 4.341 0.128 RESID 76 (E): C 176.331 176.331 177.229 -0.898 RESID 76 (E): CA 55.132 55.132 55.667 -0.535 RESID 76 (E): CB 29.889 29.889 29.605 0.284 RESID 76 (E): H 7.865 7.865 7.699 0.166 RESID 77 (G): N 108.984 108.984 106.782 2.202 RESID 77 (G): C 174.672 174.672 174.448 0.224 RESID 77 (G): CA 46.469 46.469 45.293 1.176 RESID 77 (G): H 7.799 7.799 7.609 0.190 RESID 78 (V): N 122.181 122.181 121.773 0.408 RESID 78 (V): HA 4.100 4.100 4.053 0.047 RESID 78 (V): C 175.249 175.249 175.742 -0.493 RESID 78 (V): CA 61.784 61.784 62.943 -1.159 RESID 78 (V): CB 33.569 33.569 31.815 1.754 RESID 78 (V): H 8.365 8.365 7.797 0.568 RESID 79 (S): N 123.710 123.710 124.125 -0.415 RESID 79 (S): HA 4.514 4.514 4.603 -0.089 RESID 79 (S): C 172.844 172.844 173.338 -0.494 RESID 79 (S): CA 58.149 58.149 58.069 0.080 RESID 79 (S): CB 63.880 63.880 64.145 -0.265 RESID 79 (S): H 8.648 8.648 8.197 0.451 RESID 80 (Y): N 119.009 119.009 116.502 2.507 RESID 80 (Y): HA 5.876 5.876 5.578 0.298 RESID 80 (Y): C 172.772 172.772 174.078 -1.306 RESID 80 (Y): CA 55.520 55.520 56.476 -0.956 RESID 80 (Y): CB 41.612 41.612 41.732 -0.120 RESID 80 (Y): H 7.969 7.969 7.955 0.014 RESID 81 (D): N 120.595 120.595 123.407 -2.812 RESID 81 (D): HA 4.916 4.916 4.924 -0.008 RESID 81 (D): C 173.998 173.998 175.227 -1.229 RESID 81 (D): CA 52.537 52.537 52.954 -0.417 RESID 81 (D): CB 44.729 44.729 43.534 1.195 RESID 81 (D): H 8.564 8.564 8.961 -0.397 RESID 82 (V): N 121.048 121.048 126.246 -5.198 RESID 82 (V): HA 4.815 4.815 4.328 0.487 RESID 82 (V): C 174.527 174.527 175.327 -0.800 RESID 82 (V): CA 61.454 61.454 62.634 -1.180 RESID 82 (V): CB 34.085 34.085 32.229 1.856 RESID 82 (V): H 8.632 8.632 8.643 -0.011 RESID 83 (L): N 131.572 131.572 130.867 0.705 RESID 83 (L): HA 4.621 4.621 4.783 -0.162 RESID 83 (L): C 172.484 172.484 174.850 -2.366 RESID 83 (L): CA 53.568 53.568 53.907 -0.339 RESID 83 (L): CB 44.551 44.551 45.266 -0.715 RESID 83 (L): H 9.160 9.160 8.953 0.207 RESID 84 (K): N 126.882 126.882 127.202 -0.320 RESID 84 (K): HA 5.431 5.431 5.171 0.260 RESID 84 (K): C 175.609 175.609 175.424 0.185 RESID 84 (K): CA 54.252 54.252 55.502 -1.250 RESID 84 (K): CB 34.035 34.035 33.654 0.382 RESID 84 (K): H 8.618 8.618 8.604 0.014 RESID 85 (S): N 116.290 116.290 119.400 -3.110 RESID 85 (S): HA 4.697 4.697 4.808 -0.111 RESID 85 (S): C 174.046 174.046 172.923 1.123 RESID 85 (S): CA 57.502 57.502 57.905 -0.403 RESID 85 (S): CB 64.030 64.030 66.232 -2.202 RESID 85 (S): H 7.909 7.909 8.478 -0.569 RESID 86 (T): N 115.497 115.497 114.378 1.119 RESID 86 (T): HA 4.349 4.349 4.584 -0.235 RESID 86 (T): C 172.147 172.147 173.537 -1.390 RESID 86 (T): CA 61.225 61.225 60.972 0.253 RESID 86 (T): CB 68.857 68.857 68.701 0.156 RESID 86 (T): H 8.782 8.782 8.497 0.285 RESID 87 (D): N 124.446 124.446 125.547 -1.101 RESID 87 (D): HA 5.172 5.172 4.959 0.213 RESID 87 (D): CA 50.526 50.526 52.639 -2.113 RESID 87 (D): CB 42.355 42.355 44.344 -1.989 RESID 87 (D): H 8.731 8.731 8.142 0.589 RESID 88 (P): HA 4.082 4.082 4.405 -0.323 RESID 88 (P): C 178.759 178.759 177.585 1.174 RESID 88 (P): CA 64.996 64.996 64.962 0.035 RESID 88 (P): CB 32.253 32.253 32.667 -0.414 RESID 89 (E): N 119.745 119.745 117.411 2.334 RESID 89 (E): HA 4.168 4.168 4.166 0.002 RESID 89 (E): C 178.446 178.446 178.857 -0.411 RESID 89 (E): CA 58.996 58.996 58.542 0.454 RESID 89 (E): CB 28.433 28.433 28.915 -0.482 RESID 89 (E): H 8.098 8.098 8.015 0.083 RESID 90 (E): N 122.691 122.691 121.968 0.723 RESID 90 (E): HA 4.051 4.051 4.102 -0.051 RESID 90 (E): C 178.711 178.711 178.746 -0.035 RESID 90 (E): CA 59.006 59.006 58.983 0.023 RESID 90 (E): CB 29.674 29.674 29.470 0.204 RESID 90 (E): H 7.385 7.385 8.172 -0.787 RESID 91 (L): N 116.573 116.573 118.004 -1.431 RESID 91 (L): HA 3.869 3.869 4.066 -0.197 RESID 91 (L): C 177.845 177.845 179.406 -1.561 RESID 91 (L): CA 58.367 58.367 57.834 0.533 RESID 91 (L): CB 43.623 43.623 41.713 1.910 RESID 91 (L): H 8.193 8.193 7.925 0.268 RESID 92 (T): N 114.081 114.081 114.219 -0.138 RESID 92 (T): HA 3.730 3.730 4.198 -0.468 RESID 92 (T): C 178.158 178.158 176.542 1.616 RESID 92 (T): CA 67.738 67.738 66.734 1.004 RESID 92 (T): CB 68.875 68.875 68.739 0.136 RESID 92 (T): H 8.049 8.049 7.777 0.272 RESID 93 (Q): N 120.734 120.734 119.622 1.112 RESID 93 (Q): HA 4.023 4.023 4.115 -0.092 RESID 93 (Q): C 178.374 178.374 178.227 0.147 RESID 93 (Q): CA 59.177 59.177 58.739 0.438 RESID 93 (Q): CB 27.867 27.867 27.963 -0.096 RESID 93 (Q): H 8.193 8.193 7.833 0.360 RESID 94 (R): N 118.386 118.386 119.991 -1.605 RESID 94 (R): HA 4.143 4.143 4.372 -0.229 RESID 94 (R): C 179.985 179.985 178.785 1.200 RESID 94 (R): CA 57.787 57.787 57.903 -0.116 RESID 94 (R): CB 29.483 29.483 29.569 -0.086 RESID 94 (R): H 8.438 8.438 8.098 0.340 RESID 95 (V): N 121.388 121.388 119.521 1.867 RESID 95 (V): HA 3.359 3.359 3.657 -0.298 RESID 95 (V): C 176.547 176.547 177.537 -0.990 RESID 95 (V): CA 67.427 67.427 67.254 0.173 RESID 95 (V): CB 31.740 31.740 31.427 0.313 RESID 95 (V): H 8.262 8.262 7.691 0.571 RESID 96 (R): N 118.714 118.714 119.325 -0.611 RESID 96 (R): HA 4.012 4.012 4.262 -0.250 RESID 96 (R): C 179.144 179.144 178.455 0.689 RESID 96 (R): CA 59.666 59.666 59.050 0.616 RESID 96 (R): CB 30.177 30.177 30.009 0.168 RESID 96 (R): H 7.930 7.930 8.004 -0.074 RESID 97 (E): N 118.159 118.159 119.714 -1.555 RESID 97 (E): HA 3.998 3.998 4.088 -0.090 RESID 97 (E): C 178.519 178.519 178.761 -0.242 RESID 97 (E): CA 59.064 59.064 58.586 0.478 RESID 97 (E): CB 29.591 29.591 29.023 0.568 RESID 97 (E): H 8.258 8.258 8.026 0.232 RESID 98 (F): N 121.048 121.048 122.681 -1.633 RESID 98 (F): HA 4.153 4.153 4.242 -0.089 RESID 98 (F): C 177.148 177.148 177.136 0.012 RESID 98 (F): CA 61.212 61.212 61.480 -0.268 RESID 98 (F): CB 39.860 39.860 39.585 0.275 RESID 98 (F): H 8.152 8.152 7.896 0.256 RESID 99 (L): N 117.083 117.083 117.664 -0.581 RESID 99 (L): HA 3.754 3.754 3.805 -0.052 RESID 99 (L): C 178.470 178.470 178.696 -0.226 RESID 99 (L): CA 56.290 56.290 56.675 -0.385 RESID 99 (L): CB 41.003 41.003 41.061 -0.058 RESID 99 (L): H 7.980 7.980 8.154 -0.174 RESID 100 (K): N 120.538 120.538 120.565 -0.027 RESID 100 (K): HA 4.127 4.127 4.127 0.000 RESID 100 (K): C 178.519 178.519 178.200 0.319 RESID 100 (K): CA 59.128 59.128 58.897 0.231 RESID 100 (K): CB 32.034 32.034 32.189 -0.155 RESID 100 (K): H 7.884 7.884 7.934 -0.050 RESID 101 (T): N 111.476 111.476 112.983 -1.507 RESID 101 (T): HA 4.186 4.186 4.288 -0.102 RESID 101 (T): C 175.297 175.297 176.279 -0.982 RESID 101 (T): CA 63.285 63.285 64.526 -1.241 RESID 101 (T): CB 69.257 69.257 69.255 0.002 RESID 101 (T): H 7.854 7.854 7.639 0.215 RESID 102 (A): N 124.390 124.390 123.105 1.285 RESID 102 (A): HA 4.045 4.045 4.536 -0.491 RESID 102 (A): C 178.014 178.014 178.493 -0.479 RESID 102 (A): CA 53.472 53.472 52.689 0.783 RESID 102 (A): CB 18.606 18.606 18.596 0.010 RESID 102 (A): H 7.873 7.873 7.606 0.267 RESID 103 (G): N 105.868 105.868 108.377 -2.509 RESID 103 (G): C 174.143 174.143 175.368 -1.225 RESID 103 (G): CA 45.564 45.564 46.507 -0.943 RESID 103 (G): H 7.980 7.980 7.996 -0.016 RESID 104 (S): N 115.271 115.271 114.919 0.352 RESID 104 (S): HA 4.430 4.430 4.422 0.008 RESID 104 (S): C 174.575 174.575 174.447 0.128 RESID 104 (S): CA 58.755 58.755 58.870 -0.115 RESID 104 (S): CB 63.523 63.523 62.960 0.563 RESID 104 (S): H 7.941 7.941 8.308 -0.367 RESID 105 (L): N 123.200 123.200 121.543 1.657 RESID 105 (L): HA 4.340 4.340 4.473 -0.133 RESID 105 (L): C 177.172 177.172 175.313 1.859 RESID 105 (L): CA 54.975 54.975 53.814 1.161 RESID 105 (L): CB 42.065 42.065 44.285 -2.220 RESID 105 (L): H 8.194 8.194 7.366 0.828 RESID 106 (E): N 120.595 120.595 120.052 0.543 RESID 106 (E): HA 4.187 4.187 4.442 -0.255 RESID 106 (E): C 173.974 173.974 175.219 -1.245 RESID 106 (E): CA 56.702 56.702 55.084 1.618 RESID 106 (E): CB 30.185 30.185 31.202 -1.017 RESID 106 (E): H 8.248 8.248 8.193 0.055 RESID 107 (H): N 125.693 125.693 118.788 6.905 RESID 107 (H): HA 4.396 4.396 4.705 -0.309 RESID 107 (H): CA 57.441 57.441 55.048 2.393 RESID 107 (H): CB 30.442 30.442 30.963 -0.521 RESID 107 (H): H 7.963 7.963 8.394 -0.431 N HA C CA CB H RESID 3 (K): 0.246 -0.009 -1.526 0.526 0.592 -0.127 RESID 4 (V): -5.460 0.907 -0.317 -1.594 1.482 -0.532 RESID 5 (L): 2.295 0.092 -1.562 -0.290 -0.577 0.220 RESID 6 (L): -0.999 -0.093 -1.033 0.039 1.096 -0.041 RESID 7 (V): -2.018 0.486 -0.592 -0.445 1.815 0.301 RESID 8 (I): -2.158 0.160 -0.022 -0.789 1.014 0.238 RESID 9 (S): -1.094 0.206 0.974 0.453 0.019 0.156 RESID 10 (T): -2.322 0.124 -0.932 -1.999 -0.239 -0.554 RESID 11 (D): -1.635 0.119 ----- -1.472 0.965 -0.271 RESID 12 (T): ----- 0.088 0.383 -1.638 -0.436 ----- RESID 13 (N): 1.401 0.028 0.457 -0.059 0.554 -0.013 RESID 14 (I): 0.214 0.054 -0.197 -0.016 -0.119 0.211 RESID 15 (I): -0.932 -0.014 -0.957 -2.144 -0.419 -0.266 RESID 16 (S): -0.990 0.002 -0.289 -0.496 -0.183 -0.347 RESID 17 (S): -1.866 -0.161 0.081 0.392 0.057 0.075 RESID 18 (V): -0.120 -0.170 0.187 0.207 0.634 0.137 RESID 19 (Q): 0.593 0.292 -0.376 0.237 0.091 0.267 RESID 20 (E): -0.271 0.006 -0.503 -0.437 -0.214 0.126 RESID 21 (R): -0.559 0.093 -0.238 -0.825 -0.358 -0.022 RESID 22 (A): 0.865 0.088 -0.702 0.000 -0.796 -0.053 RESID 23 (K): -1.684 -0.029 -0.285 -0.349 -0.373 0.292 RESID 24 (H): -0.824 0.013 ----- -0.585 0.791 -0.496 RESID 25 (N): ----- 0.139 -1.483 -0.591 1.484 ----- RESID 26 (Y): -0.672 0.157 ----- 0.237 1.230 0.045 RESID 27 (P): ----- -0.047 0.192 -0.427 0.285 ----- RESID 28 (G): 2.125 ----- ----- 1.237 ----- -0.176 RESID 29 (R): ----- 0.084 ----- -0.825 -1.326 ----- RESID 30 (Y): ----- 0.110 -1.314 5.507 0.570 ----- RESID 31 (I): 0.669 0.405 -0.153 -0.386 1.597 0.177 RESID 32 (R): -2.564 0.131 -0.134 0.129 0.083 0.214 RESID 33 (T): 1.671 -0.226 -0.384 0.940 -0.904 0.238 RESID 34 (A): 0.593 0.231 0.315 -0.362 -1.003 -0.037 RESID 35 (T): -0.402 0.001 -1.103 -0.085 0.908 1.503 RESID 36 (S): -0.559 -0.085 0.200 0.364 2.784 -0.107 RESID 37 (S): -2.305 -0.198 0.320 -0.291 -0.531 -0.093 RESID 38 (Q): 0.978 -0.204 -0.563 0.137 -0.221 0.779 RESID 39 (D): -1.596 -0.029 -0.539 0.389 0.651 0.094 RESID 40 (I): -3.360 -0.111 -1.184 -0.963 -1.307 -0.335 RESID 41 (R): 0.823 -0.057 0.277 1.501 0.147 -0.171 RESID 42 (D): 1.225 -0.077 0.387 0.413 -0.125 0.727 RESID 43 (I): 2.304 -0.173 -1.892 0.066 -0.188 0.712 RESID 44 (I): 0.654 -0.002 0.079 -0.512 -1.005 0.160 RESID 45 (K): -1.180 0.123 0.000 -0.749 -0.126 -0.174 RESID 46 (S): 0.191 0.098 -0.982 -0.555 0.434 0.320 RESID 47 (M): -0.355 0.315 -0.473 -0.598 0.790 0.003 RESID 48 (K): 2.058 -0.030 -1.168 -0.982 0.027 0.105 RESID 49 (D): 2.469 -0.110 -0.945 -0.040 -0.577 0.544 RESID 50 (N): -4.547 0.071 ----- -0.684 1.631 -0.389 RESID 51 (G): ----- ----- 1.342 0.701 ----- ----- RESID 52 (K): 3.948 -0.278 ----- 1.529 -1.072 0.566 RESID 53 (P): ----- -0.073 -0.377 -0.214 0.405 ----- RESID 54 (L): -1.357 -0.023 -1.062 0.259 0.731 -0.447 RESID 55 (V): 4.014 0.081 -0.384 -0.555 -0.847 0.460 RESID 56 (V): -1.246 -0.014 -0.916 -1.824 1.303 0.615 RESID 57 (F): -2.667 0.255 -0.663 -0.311 0.120 -0.212 RESID 58 (V): -1.927 0.180 -1.427 -0.239 1.731 0.477 RESID 59 (N): -0.078 0.209 -0.365 0.014 0.315 0.440 RESID 60 (G): -0.998 ----- 0.928 0.021 ----- 0.563 RESID 61 (A): -0.321 -0.485 -0.139 1.520 -2.784 -0.224 RESID 62 (S): 2.084 0.061 ----- -0.016 0.972 0.485 RESID 63 (Q): ----- -0.158 ----- 0.160 -0.574 ----- RESID 64 (N): ----- 0.098 -0.546 -0.501 0.169 ----- RESID 65 (D): 0.864 -0.368 -0.801 0.337 -0.358 0.257 RESID 66 (V): 0.726 -0.304 -0.163 0.642 0.261 0.066 RESID 67 (N): 1.035 -0.106 -0.495 0.272 -0.214 0.135 RESID 68 (E): -0.248 0.153 -0.030 0.359 -0.493 0.791 RESID 69 (F): -2.031 -0.273 -1.179 0.138 -0.790 0.253 RESID 70 (Q): -0.553 0.459 -0.445 0.529 0.688 0.130 RESID 71 (N): -0.152 0.013 0.496 -0.082 0.053 0.367 RESID 72 (E): 1.227 0.046 -0.706 -0.358 -0.548 0.510 RESID 73 (A): -0.867 -0.119 0.493 0.279 -0.909 0.479 RESID 74 (K): -1.146 0.084 1.212 0.253 0.064 -0.096 RESID 75 (K): 2.727 -0.242 -0.048 0.767 0.035 0.028 RESID 76 (E): -2.880 0.128 -0.898 -0.535 0.284 0.166 RESID 77 (G): 2.202 ----- 0.224 1.176 ----- 0.190 RESID 78 (V): 0.408 0.047 -0.493 -1.159 1.754 0.568 RESID 79 (S): -0.415 -0.089 -0.494 0.080 -0.265 0.451 RESID 80 (Y): 2.507 0.298 -1.306 -0.956 -0.120 0.014 RESID 81 (D): -2.812 -0.008 -1.229 -0.417 1.195 -0.397 RESID 82 (V): -5.198 0.487 -0.800 -1.180 1.856 -0.011 RESID 83 (L): 0.705 -0.162 -2.366 -0.339 -0.715 0.207 RESID 84 (K): -0.320 0.260 0.185 -1.250 0.382 0.014 RESID 85 (S): -3.110 -0.111 1.123 -0.403 -2.202 -0.569 RESID 86 (T): 1.119 -0.235 -1.390 0.253 0.156 0.285 RESID 87 (D): -1.101 0.213 ----- -2.113 -1.989 0.589 RESID 88 (P): ----- -0.323 1.174 0.035 -0.414 ----- RESID 89 (E): 2.334 0.002 -0.411 0.454 -0.482 0.083 RESID 90 (E): 0.723 -0.051 -0.035 0.023 0.204 -0.787 RESID 91 (L): -1.431 -0.197 -1.561 0.533 1.910 0.268 RESID 92 (T): -0.138 -0.468 1.616 1.004 0.136 0.272 RESID 93 (Q): 1.112 -0.092 0.147 0.438 -0.096 0.360 RESID 94 (R): -1.605 -0.229 1.200 -0.116 -0.086 0.340 RESID 95 (V): 1.867 -0.298 -0.990 0.173 0.313 0.571 RESID 96 (R): -0.611 -0.250 0.689 0.616 0.168 -0.074 RESID 97 (E): -1.555 -0.090 -0.242 0.478 0.568 0.232 RESID 98 (F): -1.633 -0.089 0.012 -0.268 0.275 0.256 RESID 99 (L): -0.581 -0.052 -0.226 -0.385 -0.058 -0.174 RESID 100 (K): -0.027 0.000 0.319 0.231 -0.155 -0.050 RESID 101 (T): -1.507 -0.102 -0.982 -1.241 0.002 0.215 RESID 102 (A): 1.285 -0.491 -0.479 0.783 0.010 0.267 RESID 103 (G): -2.509 ----- -1.225 -0.943 ----- -0.016 RESID 104 (S): 0.352 0.008 0.128 -0.115 0.563 -0.367 RESID 105 (L): 1.657 -0.133 1.859 1.161 -2.220 0.828 RESID 106 (E): 0.543 -0.255 -1.245 1.618 -1.017 0.055 RESID 107 (H): 6.905 -0.309 ----- 2.393 -0.521 -0.431 DATA CS_STAT_INFO N RMS: 1.951 ppm Count: 95 Average Difference: 0.208 +/- 1.950 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 100 Average Difference: 0.006 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 95 Average Difference: 0.348 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 106 Average Difference: 0.055 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 0.929 ppm Count: 100 Average Difference: -0.084 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 95 Average Difference: -0.131 +/- 0.366 ppm