For BMRB entry 18433: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 123.820 -0.512 RESID 24 (A): HA 4.544 4.544 4.747 -0.203 RESID 24 (A): CA 50.311 50.311 49.992 0.319 RESID 24 (A): CB 18.597 18.597 19.761 -1.163 RESID 24 (A): H 7.820 7.820 7.986 -0.166 RESID 25 (P): HA 4.638 4.638 4.428 0.210 RESID 25 (P): CA 63.251 63.251 62.963 0.288 RESID 25 (P): CB 31.862 31.862 30.036 1.826 RESID 26 (N): N 120.016 120.016 120.327 -0.311 RESID 26 (N): HA 5.227 5.227 5.496 -0.269 RESID 26 (N): CA 52.623 52.623 52.107 0.516 RESID 26 (N): CB 44.139 44.139 42.434 1.705 RESID 26 (N): H 9.079 9.079 8.228 0.851 RESID 27 (L): N 123.375 123.375 123.359 0.016 RESID 27 (L): HA 4.237 4.237 4.431 -0.194 RESID 27 (L): CA 52.303 52.303 53.420 -1.117 RESID 27 (L): CB 42.817 42.817 43.125 -0.308 RESID 27 (L): H 8.098 8.098 8.697 -0.599 RESID 28 (A): N 126.889 126.889 129.612 -2.723 RESID 28 (A): HA 3.674 3.674 3.920 -0.246 RESID 28 (A): CA 52.381 52.381 53.082 -0.701 RESID 28 (A): CB 18.929 18.929 17.208 1.721 RESID 28 (A): H 9.215 9.215 8.773 0.442 RESID 29 (G): N 102.532 102.532 102.022 0.510 RESID 29 (G): CA 44.838 44.838 44.665 0.173 RESID 29 (G): H 7.943 7.943 8.452 -0.509 RESID 30 (A): N 125.002 125.002 121.784 3.218 RESID 30 (A): HA 4.251 4.251 4.722 -0.471 RESID 30 (A): CA 52.148 52.148 50.863 1.285 RESID 30 (A): CB 19.434 19.434 20.327 -0.893 RESID 30 (A): H 8.040 8.040 7.604 0.436 RESID 31 (V): N 119.492 119.492 125.102 -5.610 RESID 31 (V): HA 4.268 4.268 4.074 0.194 RESID 31 (V): CA 62.397 62.397 63.879 -1.482 RESID 31 (V): CB 34.958 34.958 32.807 2.151 RESID 31 (V): H 8.415 8.415 8.595 -0.180 RESID 32 (E): N 122.142 122.142 119.146 2.996 RESID 32 (E): HA 4.274 4.274 4.287 -0.013 RESID 32 (E): CA 56.196 56.196 56.297 -0.101 RESID 32 (E): CB 29.339 29.339 30.378 -1.039 RESID 32 (E): H 8.757 8.757 7.839 0.918 RESID 33 (F): HA 4.255 4.255 4.211 0.044 RESID 33 (F): CA 61.336 61.336 61.348 -0.012 RESID 33 (F): CB 38.644 38.644 39.318 -0.674 RESID 34 (S): N 112.028 112.028 114.097 -2.069 RESID 34 (S): HA 3.652 3.652 3.672 -0.020 RESID 34 (S): CA 61.642 61.642 61.646 -0.004 RESID 34 (S): CB 61.807 61.807 62.315 -0.508 RESID 34 (S): H 8.902 8.902 8.474 0.428 RESID 35 (D): N 121.321 121.321 119.037 2.284 RESID 35 (D): HA 4.498 4.498 4.412 0.086 RESID 35 (D): CA 56.560 56.560 56.393 0.167 RESID 35 (D): CB 41.227 41.227 40.605 0.622 RESID 35 (D): H 6.930 6.930 8.167 -1.237 RESID 36 (V): N 123.532 123.532 119.840 3.692 RESID 36 (V): HA 3.248 3.248 3.431 -0.183 RESID 36 (V): CA 67.358 67.358 66.408 0.950 RESID 36 (V): CB 32.092 32.092 31.448 0.644 RESID 36 (V): H 8.014 8.014 7.661 0.353 RESID 37 (K): N 118.036 118.036 117.520 0.516 RESID 37 (K): HA 3.467 3.467 3.606 -0.139 RESID 37 (K): CA 60.249 60.249 59.239 1.010 RESID 37 (K): CB 31.309 31.309 30.574 0.735 RESID 37 (K): H 8.384 8.384 7.961 0.423 RESID 38 (T): N 115.765 115.765 116.412 -0.647 RESID 38 (T): HA 3.872 3.872 4.108 -0.236 RESID 38 (T): CA 66.652 66.652 66.435 0.217 RESID 38 (T): CB 68.664 68.664 68.618 0.047 RESID 38 (T): H 7.344 7.344 7.321 0.023 RESID 39 (L): N 123.362 123.362 121.535 1.827 RESID 39 (L): HA 4.347 4.347 4.342 0.005 RESID 39 (L): CA 58.257 58.257 57.428 0.829 RESID 39 (L): CB 43.306 43.306 41.708 1.598 RESID 39 (L): H 7.701 7.701 7.549 0.152 RESID 40 (L): N 118.128 118.128 119.892 -1.764 RESID 40 (L): HA 4.375 4.375 4.163 0.212 RESID 40 (L): CA 58.311 58.311 58.300 0.011 RESID 40 (L): CB 42.788 42.788 41.491 1.297 RESID 40 (L): H 8.434 8.434 7.985 0.449 RESID 41 (K): N 117.838 117.838 119.293 -1.455 RESID 41 (K): HA 3.862 3.862 3.833 0.029 RESID 41 (K): CA 59.896 59.896 59.948 -0.052 RESID 41 (K): CB 31.696 31.696 32.610 -0.914 RESID 41 (K): H 8.571 8.571 8.355 0.216 RESID 42 (E): N 122.248 122.248 117.564 4.684 RESID 42 (E): HA 3.891 3.891 4.202 -0.311 RESID 42 (E): CA 59.946 59.946 58.357 1.589 RESID 42 (E): CB 29.603 29.603 29.261 0.342 RESID 42 (E): H 8.276 8.276 7.833 0.443 RESID 43 (W): N 123.115 123.115 121.874 1.241 RESID 43 (W): HA 3.025 3.025 4.465 -1.440 RESID 43 (W): CA 58.805 58.805 60.591 -1.786 RESID 43 (W): CB 28.652 28.652 29.410 -0.758 RESID 43 (W): H 8.318 8.318 8.024 0.294 RESID 44 (I): N 112.941 112.941 113.693 -0.752 RESID 44 (I): HA 2.539 2.539 3.507 -0.968 RESID 44 (I): CA 62.441 62.441 61.197 1.244 RESID 44 (I): CB 38.393 38.393 37.926 0.467 RESID 44 (I): H 7.567 7.567 7.404 0.163 RESID 45 (T): N 106.451 106.451 113.487 -7.036 RESID 45 (T): HA 4.080 4.080 4.289 -0.209 RESID 45 (T): CA 63.681 63.681 64.411 -0.730 RESID 45 (T): CB 70.147 70.147 69.289 0.858 RESID 45 (T): H 7.653 7.653 7.586 0.067 RESID 46 (T): N 110.600 110.600 116.164 -5.564 RESID 46 (T): HA 4.557 4.557 4.236 0.321 RESID 46 (T): CA 62.972 62.972 64.999 -2.027 RESID 46 (T): CB 71.039 71.039 69.417 1.622 RESID 46 (T): H 7.502 7.502 8.154 -0.652 RESID 47 (I): N 124.370 124.370 120.739 3.631 RESID 47 (I): HA 4.473 4.473 4.350 0.123 RESID 47 (I): CA 58.603 58.603 60.791 -2.188 RESID 47 (I): CB 36.501 36.501 40.924 -4.423 RESID 47 (I): H 7.533 7.533 7.391 0.142 RESID 48 (S): N 119.846 119.846 120.094 -0.248 RESID 48 (S): HA 4.498 4.498 4.859 -0.361 RESID 48 (S): CA 59.280 59.280 59.091 0.189 RESID 48 (S): CB 63.813 63.813 64.372 -0.559 RESID 48 (S): H 8.423 8.423 8.791 -0.368 RESID 49 (D): N 119.475 119.475 119.589 -0.114 RESID 49 (D): HA 4.799 4.799 4.653 0.146 RESID 49 (D): CA 50.804 50.804 50.595 0.209 RESID 49 (D): CB 41.481 41.481 40.335 1.146 RESID 49 (D): H 7.298 7.298 7.798 -0.500 RESID 50 (P): HA 4.168 4.168 4.397 -0.229 RESID 50 (P): CA 61.912 61.912 62.630 -0.718 RESID 50 (P): CB 31.747 31.747 32.011 -0.264 RESID 51 (M): N 121.983 121.983 120.882 1.101 RESID 51 (M): HA 4.492 4.492 4.670 -0.178 RESID 51 (M): CA 55.165 55.165 53.975 1.190 RESID 51 (M): CB 33.974 33.974 34.955 -0.981 RESID 51 (M): H 9.258 9.258 8.166 1.092 RESID 52 (E): HA 3.832 3.832 3.776 0.056 RESID 52 (E): CA 60.499 60.499 59.669 0.830 RESID 52 (E): CB 29.723 29.723 29.632 0.091 RESID 53 (E): N 116.755 116.755 119.054 -2.299 RESID 53 (E): HA 4.065 4.065 4.134 -0.069 RESID 53 (E): CA 60.171 60.171 59.281 0.890 RESID 53 (E): CB 29.644 29.644 28.702 0.942 RESID 53 (E): H 9.834 9.834 8.705 1.129 RESID 54 (D): N 117.972 117.972 119.555 -1.583 RESID 54 (D): HA 4.998 4.998 4.349 0.649 RESID 54 (D): CA 58.061 58.061 57.184 0.877 RESID 54 (D): CB 42.266 42.266 40.580 1.686 RESID 54 (D): H 7.348 7.348 8.359 -1.011 RESID 55 (I): N 122.004 122.004 119.938 2.066 RESID 55 (I): HA 3.935 3.935 4.018 -0.083 RESID 55 (I): CA 66.531 66.531 64.644 1.887 RESID 55 (I): CB 38.139 38.139 38.160 -0.021 RESID 55 (I): H 8.081 8.081 8.151 -0.070 RESID 56 (L): N 117.547 117.547 120.418 -2.871 RESID 56 (L): HA 4.150 4.150 4.165 -0.015 RESID 56 (L): CA 57.935 57.935 58.178 -0.243 RESID 56 (L): CB 40.977 40.977 41.649 -0.672 RESID 56 (L): H 8.770 8.770 7.780 0.990 RESID 57 (Q): N 119.917 119.917 117.444 2.473 RESID 57 (Q): HA 4.066 4.066 4.030 0.036 RESID 57 (Q): CA 60.371 60.371 58.888 1.483 RESID 57 (Q): CB 27.940 27.940 28.218 -0.278 RESID 57 (Q): H 7.734 7.734 7.723 0.011 RESID 58 (V): N 122.347 122.347 118.348 3.999 RESID 58 (V): HA 3.615 3.615 3.834 -0.219 RESID 58 (V): CA 67.230 67.230 65.598 1.632 RESID 58 (V): CB 31.272 31.272 31.397 -0.125 RESID 58 (V): H 7.727 7.727 7.407 0.320 RESID 59 (V): N 121.131 121.131 121.422 -0.291 RESID 59 (V): HA 3.406 3.406 3.635 -0.229 RESID 59 (V): CA 68.048 68.048 66.851 1.197 RESID 59 (V): CB 31.542 31.542 31.474 0.068 RESID 59 (V): H 8.341 8.341 7.801 0.540 RESID 60 (R): N 120.942 120.942 118.121 2.821 RESID 60 (R): HA 4.115 4.115 4.144 -0.029 RESID 60 (R): CA 58.413 58.413 58.186 0.227 RESID 60 (R): CB 29.741 29.741 29.423 0.318 RESID 60 (R): H 8.457 8.457 7.846 0.611 RESID 61 (Y): N 120.718 120.718 121.893 -1.175 RESID 61 (Y): HA 4.566 4.566 4.330 0.236 RESID 61 (Y): CA 60.754 60.754 61.452 -0.698 RESID 61 (Y): CB 38.353 38.353 38.482 -0.129 RESID 61 (Y): H 7.833 7.833 7.457 0.376 RESID 62 (C): N 114.924 114.924 117.590 -2.666 RESID 62 (C): HA 3.673 3.673 3.797 -0.124 RESID 62 (C): CA 64.281 64.281 64.596 -0.315 RESID 62 (C): CB 27.717 27.717 28.293 -0.576 RESID 62 (C): H 8.079 8.079 8.328 -0.249 RESID 63 (T): N 114.103 114.103 113.589 0.514 RESID 63 (T): HA 3.852 3.852 3.993 -0.141 RESID 63 (T): CA 66.871 66.871 66.048 0.823 RESID 63 (T): CB 67.762 67.762 68.271 -0.509 RESID 63 (T): H 8.721 8.721 8.436 0.285 RESID 64 (D): N 126.664 126.664 121.355 5.309 RESID 64 (D): HA 4.421 4.421 4.522 -0.101 RESID 64 (D): CA 57.784 57.784 57.121 0.663 RESID 64 (D): CB 39.241 39.241 40.475 -1.234 RESID 64 (D): H 8.771 8.771 7.452 1.319 RESID 65 (L): N 119.722 119.722 120.469 -0.747 RESID 65 (L): HA 3.872 3.872 3.956 -0.084 RESID 65 (L): CA 58.251 58.251 58.063 0.188 RESID 65 (L): CB 41.490 41.490 41.585 -0.095 RESID 65 (L): H 7.850 7.850 7.252 0.598 RESID 66 (I): N 119.189 119.189 118.107 1.082 RESID 66 (I): HA 3.398 3.398 3.852 -0.454 RESID 66 (I): CA 66.198 66.198 65.597 0.601 RESID 66 (I): CB 37.730 37.730 38.024 -0.294 RESID 66 (I): H 7.636 7.636 7.415 0.221 RESID 67 (E): N 123.166 123.166 118.133 5.033 RESID 67 (E): HA 3.995 3.995 4.037 -0.042 RESID 67 (E): CA 59.595 59.595 58.653 0.942 RESID 67 (E): CB 29.183 29.183 29.295 -0.112 RESID 67 (E): H 8.512 8.512 7.772 0.740 RESID 68 (E): N 116.524 116.524 116.741 -0.217 RESID 68 (E): HA 4.295 4.295 4.246 0.049 RESID 68 (E): CA 55.778 55.778 56.700 -0.922 RESID 68 (E): CB 29.535 29.535 30.188 -0.652 RESID 68 (E): H 7.633 7.633 8.195 -0.562 RESID 69 (K): N 116.625 116.625 114.965 1.660 RESID 69 (K): HA 3.645 3.645 4.099 -0.454 RESID 69 (K): CA 57.369 57.369 56.910 0.459 RESID 69 (K): CB 29.800 29.800 29.476 0.324 RESID 69 (K): H 8.066 8.066 7.843 0.223 RESID 70 (D): N 122.727 122.727 118.911 3.816 RESID 70 (D): HA 5.040 5.040 4.879 0.161 RESID 70 (D): CA 51.396 51.396 53.269 -1.873 RESID 70 (D): CB 38.761 38.761 40.778 -2.017 RESID 70 (D): H 8.483 8.483 8.522 -0.039 RESID 71 (L): N 119.712 119.712 120.535 -0.823 RESID 71 (L): HA 3.881 3.881 3.777 0.104 RESID 71 (L): CA 56.512 56.512 57.766 -1.254 RESID 71 (L): CB 40.247 40.247 41.078 -0.830 RESID 71 (L): H 7.515 7.515 8.186 -0.671 RESID 72 (E): N 121.320 121.320 119.761 1.559 RESID 72 (E): HA 4.048 4.048 3.859 0.189 RESID 72 (E): CA 59.506 59.506 59.381 0.125 RESID 72 (E): CB 29.319 29.319 29.242 0.076 RESID 72 (E): H 8.561 8.561 8.583 -0.022 RESID 73 (K): N 119.338 119.338 118.000 1.338 RESID 73 (K): HA 3.737 3.737 3.836 -0.099 RESID 73 (K): CA 59.508 59.508 58.208 1.300 RESID 73 (K): CB 32.369 32.369 32.270 0.099 RESID 73 (K): H 7.448 7.448 7.634 -0.186 RESID 74 (L): N 117.830 117.830 123.894 -6.064 RESID 74 (L): HA 3.880 3.880 3.981 -0.101 RESID 74 (L): CA 57.942 57.942 58.752 -0.810 RESID 74 (L): CB 41.496 41.496 41.784 -0.288 RESID 74 (L): H 7.516 7.516 7.416 0.100 RESID 75 (D): N 117.736 117.736 118.616 -0.880 RESID 75 (D): HA 4.242 4.242 4.406 -0.164 RESID 75 (D): CA 57.852 57.852 57.383 0.469 RESID 75 (D): CB 42.323 42.323 40.603 1.720 RESID 75 (D): H 7.828 7.828 7.879 -0.051 RESID 76 (L): N 116.254 116.254 119.969 -3.715 RESID 76 (L): HA 3.910 3.910 4.189 -0.279 RESID 76 (L): CA 57.957 57.957 57.612 0.345 RESID 76 (L): CB 41.827 41.827 42.048 -0.221 RESID 76 (L): H 7.454 7.454 7.273 0.181 RESID 77 (V): N 120.653 120.653 119.484 1.169 RESID 77 (V): HA 3.964 3.964 3.851 0.113 RESID 77 (V): CA 66.879 66.879 66.665 0.214 RESID 77 (V): CB 32.019 32.019 31.736 0.283 RESID 77 (V): H 8.626 8.626 8.453 0.173 RESID 78 (I): N 122.189 122.189 120.605 1.584 RESID 78 (I): HA 3.986 3.986 4.008 -0.022 RESID 78 (I): CA 63.840 63.840 64.822 -0.982 RESID 78 (I): CB 35.672 35.672 36.798 -1.126 RESID 78 (I): H 8.755 8.755 9.036 -0.281 RESID 79 (K): N 119.030 119.030 119.877 -0.847 RESID 79 (K): HA 3.881 3.881 3.974 -0.093 RESID 79 (K): CA 60.438 60.438 58.968 1.470 RESID 79 (K): CB 32.622 32.622 31.512 1.110 RESID 79 (K): H 8.413 8.413 7.810 0.603 RESID 80 (Y): N 121.226 121.226 121.757 -0.531 RESID 80 (Y): HA 4.308 4.308 4.148 0.160 RESID 80 (Y): CA 62.004 62.004 61.573 0.431 RESID 80 (Y): CB 39.011 39.011 39.013 -0.002 RESID 80 (Y): H 8.205 8.205 7.853 0.352 RESID 81 (M): N 116.428 116.428 116.632 -0.204 RESID 81 (M): HA 3.711 3.711 4.052 -0.341 RESID 81 (M): CA 60.733 60.733 59.117 1.616 RESID 81 (M): CB 33.894 33.894 32.560 1.333 RESID 81 (M): H 8.578 8.578 8.856 -0.278 RESID 82 (K): N 119.778 119.778 120.843 -1.065 RESID 82 (K): HA 2.693 2.693 3.454 -0.761 RESID 82 (K): CA 59.983 59.983 59.971 0.012 RESID 82 (K): CB 32.791 32.791 31.975 0.816 RESID 82 (K): H 8.594 8.594 8.153 0.441 RESID 83 (R): N 116.474 116.474 118.223 -1.749 RESID 83 (R): HA 3.854 3.854 3.946 -0.092 RESID 83 (R): CA 58.481 58.481 58.873 -0.392 RESID 83 (R): CB 29.602 29.602 29.328 0.274 RESID 83 (R): H 7.145 7.145 7.634 -0.489 RESID 84 (L): N 116.576 116.576 120.787 -4.211 RESID 84 (L): HA 3.828 3.828 3.930 -0.102 RESID 84 (L): CA 56.934 56.934 57.121 -0.187 RESID 84 (L): CB 43.039 43.039 41.883 1.156 RESID 84 (L): H 7.284 7.284 7.061 0.223 RESID 85 (M): N 115.841 115.841 116.032 -0.191 RESID 85 (M): HA 3.756 3.756 3.731 0.025 RESID 85 (M): CA 59.260 59.260 58.315 0.945 RESID 85 (M): CB 32.487 32.487 32.534 -0.047 RESID 85 (M): H 8.683 8.683 8.161 0.522 RESID 86 (Q): N 114.640 114.640 115.141 -0.501 RESID 86 (Q): HA 4.361 4.361 4.135 0.226 RESID 86 (Q): CA 56.857 56.857 57.948 -1.091 RESID 86 (Q): CB 27.630 27.630 29.255 -1.625 RESID 86 (Q): H 7.513 7.513 8.143 -0.630 RESID 87 (Q): N 117.352 117.352 116.790 0.562 RESID 87 (Q): HA 4.222 4.222 4.183 0.039 RESID 87 (Q): CA 56.334 56.334 56.551 -0.217 RESID 87 (Q): CB 29.139 29.139 28.803 0.336 RESID 87 (Q): H 7.277 7.277 7.540 -0.263 RESID 88 (S): N 113.778 113.778 117.009 -3.231 RESID 88 (S): HA 4.431 4.431 4.229 0.202 RESID 88 (S): CA 58.372 58.372 59.666 -1.294 RESID 88 (S): CB 63.525 63.525 63.809 -0.284 RESID 88 (S): H 7.482 7.482 7.763 -0.281 RESID 89 (V): N 120.934 120.934 120.868 0.066 RESID 89 (V): HA 4.163 4.163 3.986 0.177 RESID 89 (V): CA 62.661 62.661 64.210 -1.549 RESID 89 (V): CB 31.972 31.972 32.529 -0.557 RESID 89 (V): H 8.188 8.188 8.462 -0.274 RESID 90 (E): N 120.714 120.714 119.116 1.598 RESID 90 (E): HA 4.441 4.441 4.451 -0.010 RESID 90 (E): CA 55.945 55.945 55.918 0.027 RESID 90 (E): CB 29.607 29.607 29.711 -0.104 RESID 90 (E): H 8.411 8.411 8.044 0.367 RESID 91 (S): HA 4.451 4.451 4.330 0.121 RESID 91 (S): CA 59.681 59.681 60.812 -1.131 RESID 91 (S): CB 63.893 63.893 63.281 0.613 RESID 92 (V): HA 4.012 4.012 3.759 0.253 RESID 92 (V): CA 64.738 64.738 64.755 -0.017 RESID 92 (V): CB 31.013 31.013 30.288 0.725 RESID 93 (W): N 121.614 121.614 120.611 1.003 RESID 93 (W): HA 4.499 4.499 4.301 0.198 RESID 93 (W): CA 59.676 59.676 60.856 -1.181 RESID 93 (W): CB 29.857 29.857 29.227 0.630 RESID 93 (W): H 7.551 7.551 7.410 0.141 RESID 94 (N): N 119.013 119.013 117.119 1.894 RESID 94 (N): HA 4.395 4.395 4.418 -0.023 RESID 94 (N): CA 57.238 57.238 56.864 0.374 RESID 94 (N): CB 38.747 38.747 38.522 0.225 RESID 94 (N): H 7.794 7.794 8.154 -0.360 RESID 95 (M): N 117.158 117.158 118.255 -1.097 RESID 95 (M): HA 4.346 4.346 4.356 -0.010 RESID 95 (M): CA 58.445 58.445 58.567 -0.122 RESID 95 (M): CB 32.436 32.436 32.479 -0.043 RESID 95 (M): H 7.751 7.751 7.519 0.232 RESID 96 (A): N 123.406 123.406 123.063 0.343 RESID 96 (A): HA 4.207 4.207 4.134 0.073 RESID 96 (A): CA 55.445 55.445 55.269 0.176 RESID 96 (A): CB 17.505 17.505 18.107 -0.602 RESID 96 (A): H 7.920 7.920 7.700 0.220 RESID 97 (F): N 117.830 117.830 119.260 -1.430 RESID 97 (F): HA 4.204 4.204 4.315 -0.111 RESID 97 (F): CA 62.853 62.853 61.060 1.793 RESID 97 (F): CB 38.147 38.147 39.077 -0.930 RESID 97 (F): H 8.431 8.431 8.172 0.259 RESID 98 (D): N 118.570 118.570 119.787 -1.217 RESID 98 (D): HA 4.248 4.248 4.104 0.144 RESID 98 (D): CA 57.702 57.702 57.905 -0.203 RESID 98 (D): CB 40.400 40.400 40.872 -0.472 RESID 98 (D): H 7.805 7.805 7.851 -0.046 RESID 99 (F): N 119.874 119.874 120.715 -0.841 RESID 99 (F): HA 4.294 4.294 4.163 0.131 RESID 99 (F): CA 61.183 61.183 61.589 -0.406 RESID 99 (F): CB 39.482 39.482 39.307 0.174 RESID 99 (F): H 7.920 7.920 8.130 -0.210 RESID 100 (I): N 122.589 122.589 119.297 3.292 RESID 100 (I): HA 3.403 3.403 3.467 -0.064 RESID 100 (I): CA 66.097 66.097 65.460 0.636 RESID 100 (I): CB 38.692 38.692 37.989 0.703 RESID 100 (I): H 8.573 8.573 7.887 0.686 RESID 101 (L): N 119.531 119.531 120.578 -1.047 RESID 101 (L): HA 3.714 3.714 3.773 -0.059 RESID 101 (L): CA 57.998 57.998 57.928 0.070 RESID 101 (L): CB 40.707 40.707 41.307 -0.600 RESID 101 (L): H 8.716 8.716 7.592 1.124 RESID 102 (D): N 118.371 118.371 119.141 -0.770 RESID 102 (D): HA 4.251 4.251 4.334 -0.083 RESID 102 (D): CA 57.493 57.493 56.922 0.571 RESID 102 (D): CB 40.779 40.779 40.682 0.097 RESID 102 (D): H 8.343 8.343 8.406 -0.063 RESID 103 (N): N 115.409 115.409 116.050 -0.641 RESID 103 (N): HA 4.133 4.133 4.628 -0.495 RESID 103 (N): CA 57.079 57.079 55.246 1.833 RESID 103 (N): CB 39.990 39.990 40.033 -0.043 RESID 103 (N): H 7.393 7.393 7.282 0.111 RESID 104 (V): N 119.972 119.972 122.486 -2.514 RESID 104 (V): HA 3.417 3.417 3.602 -0.185 RESID 104 (V): CA 66.949 66.949 67.345 -0.396 RESID 104 (V): CB 31.822 31.822 31.914 -0.092 RESID 104 (V): H 8.299 8.299 8.588 -0.289 RESID 105 (Q): N 118.449 118.449 117.921 0.528 RESID 105 (Q): HA 4.394 4.394 3.957 0.437 RESID 105 (Q): CA 59.020 59.020 58.842 0.178 RESID 105 (Q): CB 28.590 28.590 27.941 0.649 RESID 105 (Q): H 8.763 8.763 8.072 0.691 RESID 106 (V): N 118.643 118.643 119.832 -1.189 RESID 106 (V): HA 3.714 3.714 3.691 0.023 RESID 106 (V): CA 66.408 66.408 66.351 0.057 RESID 106 (V): CB 31.697 31.697 31.836 -0.139 RESID 106 (V): H 7.607 7.607 7.562 0.045 RESID 107 (V): N 120.205 120.205 119.526 0.679 RESID 107 (V): HA 3.729 3.729 3.683 0.046 RESID 107 (V): CA 66.373 66.373 65.735 0.638 RESID 107 (V): CB 31.318 31.318 32.050 -0.732 RESID 107 (V): H 7.329 7.329 7.335 -0.006 RESID 108 (L): N 123.706 123.706 118.786 4.920 RESID 108 (L): HA 4.023 4.023 4.245 -0.222 RESID 108 (L): CA 58.902 58.902 57.884 1.018 RESID 108 (L): CB 41.975 41.975 41.723 0.252 RESID 108 (L): H 8.742 8.742 8.313 0.429 RESID 109 (Q): N 119.622 119.622 119.031 0.591 RESID 109 (Q): HA 3.981 3.981 4.136 -0.155 RESID 109 (Q): CA 59.066 59.066 58.834 0.232 RESID 109 (Q): CB 28.267 28.267 28.765 -0.497 RESID 109 (Q): H 8.456 8.456 7.821 0.635 RESID 110 (Q): N 117.492 117.492 117.493 -0.001 RESID 110 (Q): HA 4.074 4.074 4.073 0.001 RESID 110 (Q): CA 58.076 58.076 58.193 -0.117 RESID 110 (Q): CB 28.692 28.692 28.578 0.114 RESID 110 (Q): H 8.060 8.060 7.896 0.164 RESID 111 (T): N 112.944 112.944 114.131 -1.187 RESID 111 (T): HA 4.017 4.017 4.047 -0.030 RESID 111 (T): CA 65.020 65.020 64.755 0.265 RESID 111 (T): CB 69.543 69.543 69.380 0.163 RESID 111 (T): H 7.934 7.934 7.479 0.455 RESID 112 (Y): N 118.273 118.273 117.595 0.678 RESID 112 (Y): HA 4.697 4.697 4.515 0.182 RESID 112 (Y): CA 58.420 58.420 58.257 0.163 RESID 112 (Y): CB 40.341 40.341 40.354 -0.013 RESID 112 (Y): H 8.404 8.404 8.048 0.356 RESID 113 (G): N 109.593 109.593 105.294 4.299 RESID 113 (G): CA 46.009 46.009 45.188 0.821 RESID 113 (G): H 7.990 7.990 7.891 0.099 RESID 114 (S): N 113.965 113.965 116.102 -2.137 RESID 114 (S): HA 4.630 4.630 4.667 -0.037 RESID 114 (S): CA 57.356 57.356 57.742 -0.386 RESID 114 (S): CB 64.543 64.543 64.216 0.327 RESID 114 (S): H 7.636 7.636 7.972 -0.336 RESID 115 (T): N 110.456 110.456 110.458 -0.002 RESID 115 (T): HA 4.406 4.406 4.591 -0.185 RESID 115 (T): CA 61.125 61.125 60.886 0.239 RESID 115 (T): CB 70.288 70.288 70.826 -0.538 RESID 115 (T): H 7.828 7.828 7.932 -0.104 RESID 116 (L): N 123.832 123.832 121.480 2.352 RESID 116 (L): HA 4.306 4.306 4.510 -0.204 RESID 116 (L): CA 54.883 54.883 54.209 0.674 RESID 116 (L): CB 42.795 42.795 43.890 -1.095 RESID 116 (L): H 8.741 8.741 8.401 0.340 RESID 117 (K): N 124.713 124.713 124.753 -0.040 RESID 117 (K): HA 4.413 4.413 4.414 -0.001 RESID 117 (K): CA 55.551 55.551 55.831 -0.280 RESID 117 (K): CB 32.551 32.551 31.782 0.769 RESID 117 (K): H 8.479 8.479 8.513 -0.034 RESID 118 (V): N 122.419 122.419 122.461 -0.042 RESID 118 (V): HA 4.242 4.242 4.580 -0.338 RESID 118 (V): CA 61.955 61.955 60.445 1.510 RESID 118 (V): CB 32.837 32.837 32.102 0.735 RESID 118 (V): H 8.268 8.268 8.440 -0.172 N HA C CA CB H RESID 25 (P): ----- 0.210 ----- 0.288 1.826 ----- RESID 26 (N): -0.311 -0.269 ----- 0.516 1.705 0.851 RESID 27 (L): 0.016 -0.194 ----- -1.117 -0.308 -0.599 RESID 28 (A): -2.723 -0.246 ----- -0.701 1.721 0.442 RESID 29 (G): 0.510 ----- ----- 0.173 ----- -0.509 RESID 30 (A): 3.218 -0.471 ----- 1.285 -0.893 0.436 RESID 31 (V): -5.610 0.194 ----- -1.482 2.151 -0.180 RESID 32 (E): 2.996 -0.013 ----- -0.101 -1.039 0.918 RESID 33 (F): ----- 0.044 ----- -0.012 -0.674 ----- RESID 34 (S): -2.069 -0.020 ----- -0.004 -0.508 0.428 RESID 35 (D): 2.284 0.086 ----- 0.167 0.622 -1.237 RESID 36 (V): 3.692 -0.183 ----- 0.950 0.644 0.353 RESID 37 (K): 0.516 -0.139 ----- 1.010 0.735 0.423 RESID 38 (T): -0.647 -0.236 ----- 0.217 0.047 0.023 RESID 39 (L): 1.827 0.005 ----- 0.829 1.598 0.152 RESID 40 (L): -1.764 0.212 ----- 0.011 1.297 0.449 RESID 41 (K): -1.455 0.029 ----- -0.052 -0.914 0.216 RESID 42 (E): 4.684 -0.311 ----- 1.589 0.342 0.443 RESID 43 (W): 1.241 -1.440 ----- -1.786 -0.758 0.294 RESID 44 (I): -0.752 -0.968 ----- 1.244 0.467 0.163 RESID 45 (T): -7.036 -0.209 ----- -0.730 0.858 0.067 RESID 46 (T): -5.564 0.321 ----- -2.027 1.622 -0.652 RESID 47 (I): 3.631 0.123 ----- -2.188 -4.423 0.142 RESID 48 (S): -0.248 -0.361 ----- 0.189 -0.559 -0.368 RESID 49 (D): -0.114 0.146 ----- 0.209 1.146 -0.500 RESID 50 (P): ----- -0.229 ----- -0.718 -0.264 ----- RESID 51 (M): 1.101 -0.178 ----- 1.190 -0.981 1.092 RESID 52 (E): ----- 0.056 ----- 0.830 0.091 ----- RESID 53 (E): -2.299 -0.069 ----- 0.890 0.942 1.129 RESID 54 (D): -1.583 0.649 ----- 0.877 1.686 -1.011 RESID 55 (I): 2.066 -0.083 ----- 1.887 -0.021 -0.070 RESID 56 (L): -2.871 -0.015 ----- -0.243 -0.672 0.990 RESID 57 (Q): 2.473 0.036 ----- 1.483 -0.278 0.011 RESID 58 (V): 3.999 -0.219 ----- 1.632 -0.125 0.320 RESID 59 (V): -0.291 -0.229 ----- 1.197 0.068 0.540 RESID 60 (R): 2.821 -0.029 ----- 0.227 0.318 0.611 RESID 61 (Y): -1.175 0.236 ----- -0.698 -0.129 0.376 RESID 62 (C): -2.666 -0.124 ----- -0.315 -0.576 -0.249 RESID 63 (T): 0.514 -0.141 ----- 0.823 -0.509 0.285 RESID 64 (D): 5.309 -0.101 ----- 0.663 -1.234 1.319 RESID 65 (L): -0.747 -0.084 ----- 0.188 -0.095 0.598 RESID 66 (I): 1.082 -0.454 ----- 0.601 -0.294 0.221 RESID 67 (E): 5.033 -0.042 ----- 0.942 -0.112 0.740 RESID 68 (E): -0.217 0.049 ----- -0.922 -0.652 -0.562 RESID 69 (K): 1.660 -0.454 ----- 0.459 0.324 0.223 RESID 70 (D): 3.816 0.161 ----- -1.873 -2.017 -0.039 RESID 71 (L): -0.823 0.104 ----- -1.254 -0.830 -0.671 RESID 72 (E): 1.559 0.189 ----- 0.125 0.076 -0.022 RESID 73 (K): 1.338 -0.099 ----- 1.300 0.099 -0.186 RESID 74 (L): -6.064 -0.101 ----- -0.810 -0.288 0.100 RESID 75 (D): -0.880 -0.164 ----- 0.469 1.720 -0.051 RESID 76 (L): -3.715 -0.279 ----- 0.345 -0.221 0.181 RESID 77 (V): 1.169 0.113 ----- 0.214 0.283 0.173 RESID 78 (I): 1.584 -0.022 ----- -0.982 -1.126 -0.281 RESID 79 (K): -0.847 -0.093 ----- 1.470 1.110 0.603 RESID 80 (Y): -0.531 0.160 ----- 0.431 -0.002 0.352 RESID 81 (M): -0.204 -0.341 ----- 1.616 1.333 -0.278 RESID 82 (K): -1.065 -0.761 ----- 0.012 0.816 0.441 RESID 83 (R): -1.749 -0.092 ----- -0.392 0.274 -0.489 RESID 84 (L): -4.211 -0.102 ----- -0.187 1.156 0.223 RESID 85 (M): -0.191 0.025 ----- 0.945 -0.047 0.522 RESID 86 (Q): -0.501 0.226 ----- -1.091 -1.625 -0.630 RESID 87 (Q): 0.562 0.039 ----- -0.217 0.336 -0.263 RESID 88 (S): -3.231 0.202 ----- -1.294 -0.284 -0.281 RESID 89 (V): 0.066 0.177 ----- -1.549 -0.557 -0.274 RESID 90 (E): 1.598 -0.010 ----- 0.027 -0.104 0.367 RESID 91 (S): ----- 0.121 ----- -1.131 0.613 ----- RESID 92 (V): ----- 0.253 ----- -0.017 0.725 ----- RESID 93 (W): 1.003 0.198 ----- -1.181 0.630 0.141 RESID 94 (N): 1.894 -0.023 ----- 0.374 0.225 -0.360 RESID 95 (M): -1.097 -0.010 ----- -0.122 -0.043 0.232 RESID 96 (A): 0.343 0.073 ----- 0.176 -0.602 0.220 RESID 97 (F): -1.430 -0.111 ----- 1.793 -0.930 0.259 RESID 98 (D): -1.217 0.144 ----- -0.203 -0.472 -0.046 RESID 99 (F): -0.841 0.131 ----- -0.406 0.174 -0.210 RESID 100 (I): 3.292 -0.064 ----- 0.636 0.703 0.686 RESID 101 (L): -1.047 -0.059 ----- 0.070 -0.600 1.124 RESID 102 (D): -0.770 -0.083 ----- 0.571 0.097 -0.063 RESID 103 (N): -0.641 -0.495 ----- 1.833 -0.043 0.111 RESID 104 (V): -2.514 -0.185 ----- -0.396 -0.092 -0.289 RESID 105 (Q): 0.528 0.437 ----- 0.178 0.649 0.691 RESID 106 (V): -1.189 0.023 ----- 0.057 -0.139 0.045 RESID 107 (V): 0.679 0.046 ----- 0.638 -0.732 -0.006 RESID 108 (L): 4.920 -0.222 ----- 1.018 0.252 0.429 RESID 109 (Q): 0.591 -0.155 ----- 0.232 -0.497 0.635 RESID 110 (Q): -0.001 0.001 ----- -0.117 0.114 0.164 RESID 111 (T): -1.187 -0.030 ----- 0.265 0.163 0.455 RESID 112 (Y): 0.678 0.182 ----- 0.163 -0.013 0.356 RESID 113 (G): 4.299 ----- ----- 0.821 ----- 0.099 RESID 114 (S): -2.137 -0.037 ----- -0.386 0.327 -0.336 RESID 115 (T): -0.002 -0.185 ----- 0.239 -0.538 -0.104 RESID 116 (L): 2.352 -0.204 ----- 0.674 -1.095 0.340 RESID 117 (K): -0.040 -0.001 ----- -0.280 0.769 -0.034 RESID 118 (V): -0.042 -0.338 ----- 1.510 0.735 -0.172 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 89 Average Difference: -0.046 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 97 Average Difference: 0.057 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 95 Average Difference: -0.148 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 0.946 ppm Count: 93 Average Difference: -0.038 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 89 Average Difference: -0.135 +/- 0.473 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 122.799 0.509 RESID 24 (A): HA 4.544 4.544 4.791 -0.247 RESID 24 (A): CA 50.311 50.311 49.949 0.362 RESID 24 (A): CB 18.597 18.597 20.107 -1.510 RESID 24 (A): H 7.820 7.820 7.971 -0.151 RESID 25 (P): HA 4.638 4.638 4.412 0.226 RESID 25 (P): CA 63.251 63.251 62.965 0.286 RESID 25 (P): CB 31.862 31.862 29.762 2.100 RESID 26 (N): N 120.016 120.016 120.576 -0.560 RESID 26 (N): HA 5.227 5.227 5.559 -0.332 RESID 26 (N): CA 52.623 52.623 52.167 0.456 RESID 26 (N): CB 44.139 44.139 41.971 2.168 RESID 26 (N): H 9.079 9.079 8.206 0.873 RESID 27 (L): N 123.375 123.375 124.009 -0.634 RESID 27 (L): HA 4.237 4.237 4.512 -0.275 RESID 27 (L): CA 52.303 52.303 53.229 -0.926 RESID 27 (L): CB 42.817 42.817 42.985 -0.168 RESID 27 (L): H 8.098 8.098 8.614 -0.516 RESID 28 (A): N 126.889 126.889 129.653 -2.764 RESID 28 (A): HA 3.674 3.674 3.922 -0.248 RESID 28 (A): CA 52.381 52.381 53.210 -0.829 RESID 28 (A): CB 18.929 18.929 17.327 1.602 RESID 28 (A): H 9.215 9.215 8.993 0.222 RESID 29 (G): N 102.532 102.532 102.237 0.295 RESID 29 (G): CA 44.838 44.838 44.663 0.174 RESID 29 (G): H 7.943 7.943 8.427 -0.484 RESID 30 (A): N 125.002 125.002 121.948 3.054 RESID 30 (A): HA 4.251 4.251 4.729 -0.478 RESID 30 (A): CA 52.148 52.148 50.826 1.322 RESID 30 (A): CB 19.434 19.434 20.367 -0.933 RESID 30 (A): H 8.040 8.040 7.629 0.411 RESID 31 (V): N 119.492 119.492 124.472 -4.980 RESID 31 (V): HA 4.268 4.268 4.125 0.143 RESID 31 (V): CA 62.397 62.397 63.303 -0.906 RESID 31 (V): CB 34.958 34.958 32.680 2.278 RESID 31 (V): H 8.415 8.415 8.659 -0.244 RESID 32 (E): N 122.142 122.142 119.024 3.118 RESID 32 (E): HA 4.274 4.274 4.376 -0.102 RESID 32 (E): CA 56.196 56.196 55.747 0.449 RESID 32 (E): CB 29.339 29.339 30.459 -1.120 RESID 32 (E): H 8.757 8.757 7.887 0.870 RESID 33 (F): HA 4.255 4.255 4.222 0.033 RESID 33 (F): CA 61.336 61.336 61.524 -0.188 RESID 33 (F): CB 38.644 38.644 39.285 -0.641 RESID 34 (S): N 112.028 112.028 113.330 -1.302 RESID 34 (S): HA 3.652 3.652 3.806 -0.154 RESID 34 (S): CA 61.642 61.642 61.365 0.277 RESID 34 (S): CB 61.807 61.807 61.763 0.044 RESID 34 (S): H 8.902 8.902 8.565 0.337 RESID 35 (D): N 121.321 121.321 121.441 -0.120 RESID 35 (D): HA 4.498 4.498 4.486 0.012 RESID 35 (D): CA 56.560 56.560 56.491 0.069 RESID 35 (D): CB 41.227 41.227 40.256 0.971 RESID 35 (D): H 6.930 6.930 8.114 -1.184 RESID 36 (V): N 123.532 123.532 120.120 3.412 RESID 36 (V): HA 3.248 3.248 3.441 -0.193 RESID 36 (V): CA 67.358 67.358 66.421 0.937 RESID 36 (V): CB 32.092 32.092 31.418 0.674 RESID 36 (V): H 8.014 8.014 7.728 0.286 RESID 37 (K): N 118.036 118.036 117.513 0.523 RESID 37 (K): HA 3.467 3.467 3.576 -0.109 RESID 37 (K): CA 60.249 60.249 59.280 0.969 RESID 37 (K): CB 31.309 31.309 30.514 0.795 RESID 37 (K): H 8.384 8.384 7.848 0.536 RESID 38 (T): N 115.765 115.765 117.302 -1.537 RESID 38 (T): HA 3.872 3.872 4.033 -0.161 RESID 38 (T): CA 66.652 66.652 66.421 0.231 RESID 38 (T): CB 68.664 68.664 68.752 -0.088 RESID 38 (T): H 7.344 7.344 7.221 0.123 RESID 39 (L): N 123.362 123.362 121.363 1.999 RESID 39 (L): HA 4.347 4.347 4.300 0.047 RESID 39 (L): CA 58.257 58.257 57.828 0.429 RESID 39 (L): CB 43.306 43.306 41.517 1.789 RESID 39 (L): H 7.701 7.701 7.405 0.296 RESID 40 (L): N 118.128 118.128 119.883 -1.755 RESID 40 (L): HA 4.375 4.375 4.135 0.240 RESID 40 (L): CA 58.311 58.311 58.212 0.099 RESID 40 (L): CB 42.788 42.788 41.396 1.392 RESID 40 (L): H 8.434 8.434 7.773 0.661 RESID 41 (K): N 117.838 117.838 119.159 -1.321 RESID 41 (K): HA 3.862 3.862 3.854 0.008 RESID 41 (K): CA 59.896 59.896 59.815 0.081 RESID 41 (K): CB 31.696 31.696 32.623 -0.927 RESID 41 (K): H 8.571 8.571 8.323 0.248 RESID 42 (E): N 122.248 122.248 116.947 5.301 RESID 42 (E): HA 3.891 3.891 4.231 -0.340 RESID 42 (E): CA 59.946 59.946 58.206 1.740 RESID 42 (E): CB 29.603 29.603 29.473 0.130 RESID 42 (E): H 8.276 8.276 7.868 0.408 RESID 43 (W): N 123.115 123.115 122.829 0.286 RESID 43 (W): HA 3.025 3.025 4.495 -1.470 RESID 43 (W): CA 58.805 58.805 60.388 -1.583 RESID 43 (W): CB 28.652 28.652 29.608 -0.956 RESID 43 (W): H 8.318 8.318 8.198 0.120 RESID 44 (I): N 112.941 112.941 116.072 -3.131 RESID 44 (I): HA 2.539 2.539 3.507 -0.968 RESID 44 (I): CA 62.441 62.441 61.410 1.031 RESID 44 (I): CB 38.393 38.393 38.405 -0.012 RESID 44 (I): H 7.567 7.567 7.564 0.003 RESID 45 (T): N 106.451 106.451 113.380 -6.929 RESID 45 (T): HA 4.080 4.080 4.252 -0.172 RESID 45 (T): CA 63.681 63.681 64.953 -1.272 RESID 45 (T): CB 70.147 70.147 69.609 0.538 RESID 45 (T): H 7.653 7.653 7.538 0.115 RESID 46 (T): N 110.600 110.600 117.242 -6.642 RESID 46 (T): HA 4.557 4.557 4.212 0.345 RESID 46 (T): CA 62.972 62.972 65.359 -2.387 RESID 46 (T): CB 71.039 71.039 69.225 1.814 RESID 46 (T): H 7.502 7.502 8.211 -0.709 RESID 47 (I): N 124.370 124.370 121.034 3.336 RESID 47 (I): HA 4.473 4.473 4.302 0.171 RESID 47 (I): CA 58.603 58.603 60.669 -2.066 RESID 47 (I): CB 36.501 36.501 40.499 -3.998 RESID 47 (I): H 7.533 7.533 7.380 0.153 RESID 48 (S): N 119.846 119.846 121.084 -1.238 RESID 48 (S): HA 4.498 4.498 4.769 -0.271 RESID 48 (S): CA 59.280 59.280 59.743 -0.463 RESID 48 (S): CB 63.813 63.813 64.458 -0.645 RESID 48 (S): H 8.423 8.423 8.609 -0.186 RESID 49 (D): N 119.475 119.475 120.180 -0.705 RESID 49 (D): HA 4.799 4.799 4.693 0.106 RESID 49 (D): CA 50.804 50.804 51.193 -0.389 RESID 49 (D): CB 41.481 41.481 41.193 0.288 RESID 49 (D): H 7.298 7.298 7.909 -0.611 RESID 50 (P): HA 4.168 4.168 4.527 -0.359 RESID 50 (P): CA 61.912 61.912 62.586 -0.674 RESID 50 (P): CB 31.747 31.747 33.018 -1.271 RESID 51 (M): N 121.983 121.983 119.426 2.557 RESID 51 (M): HA 4.492 4.492 4.713 -0.221 RESID 51 (M): CA 55.165 55.165 54.095 1.070 RESID 51 (M): CB 33.974 33.974 35.780 -1.806 RESID 51 (M): H 9.258 9.258 8.426 0.832 RESID 52 (E): HA 3.832 3.832 3.721 0.111 RESID 52 (E): CA 60.499 60.499 59.993 0.506 RESID 52 (E): CB 29.723 29.723 29.613 0.110 RESID 53 (E): N 116.755 116.755 119.387 -2.632 RESID 53 (E): HA 4.065 4.065 4.144 -0.079 RESID 53 (E): CA 60.171 60.171 59.443 0.728 RESID 53 (E): CB 29.644 29.644 28.838 0.806 RESID 53 (E): H 9.834 9.834 8.575 1.259 RESID 54 (D): N 117.972 117.972 118.485 -0.513 RESID 54 (D): HA 4.998 4.998 4.286 0.712 RESID 54 (D): CA 58.061 58.061 57.252 0.809 RESID 54 (D): CB 42.266 42.266 40.502 1.764 RESID 54 (D): H 7.348 7.348 8.347 -0.999 RESID 55 (I): N 122.004 122.004 119.751 2.253 RESID 55 (I): HA 3.935 3.935 3.935 -0.000 RESID 55 (I): CA 66.531 66.531 64.669 1.862 RESID 55 (I): CB 38.139 38.139 38.042 0.097 RESID 55 (I): H 8.081 8.081 8.136 -0.055 RESID 56 (L): N 117.547 117.547 120.415 -2.868 RESID 56 (L): HA 4.150 4.150 4.120 0.030 RESID 56 (L): CA 57.935 57.935 58.054 -0.119 RESID 56 (L): CB 40.977 40.977 41.611 -0.634 RESID 56 (L): H 8.770 8.770 7.733 1.037 RESID 57 (Q): N 119.917 119.917 116.925 2.992 RESID 57 (Q): HA 4.066 4.066 3.939 0.127 RESID 57 (Q): CA 60.371 60.371 58.857 1.514 RESID 57 (Q): CB 27.940 27.940 28.490 -0.550 RESID 57 (Q): H 7.734 7.734 7.830 -0.096 RESID 58 (V): N 122.347 122.347 118.149 4.198 RESID 58 (V): HA 3.615 3.615 3.820 -0.205 RESID 58 (V): CA 67.230 67.230 65.600 1.630 RESID 58 (V): CB 31.272 31.272 31.341 -0.069 RESID 58 (V): H 7.727 7.727 7.402 0.325 RESID 59 (V): N 121.131 121.131 121.291 -0.160 RESID 59 (V): HA 3.406 3.406 3.761 -0.355 RESID 59 (V): CA 68.048 68.048 66.296 1.752 RESID 59 (V): CB 31.542 31.542 30.876 0.666 RESID 59 (V): H 8.341 8.341 7.871 0.470 RESID 60 (R): N 120.942 120.942 118.771 2.171 RESID 60 (R): HA 4.115 4.115 4.186 -0.071 RESID 60 (R): CA 58.413 58.413 57.951 0.462 RESID 60 (R): CB 29.741 29.741 29.270 0.471 RESID 60 (R): H 8.457 8.457 7.911 0.546 RESID 61 (Y): N 120.718 120.718 121.563 -0.845 RESID 61 (Y): HA 4.566 4.566 4.278 0.288 RESID 61 (Y): CA 60.754 60.754 61.665 -0.911 RESID 61 (Y): CB 38.353 38.353 38.472 -0.119 RESID 61 (Y): H 7.833 7.833 7.502 0.332 RESID 62 (C): N 114.924 114.924 117.342 -2.418 RESID 62 (C): HA 3.673 3.673 3.999 -0.326 RESID 62 (C): CA 64.281 64.281 64.409 -0.128 RESID 62 (C): CB 27.717 27.717 28.363 -0.647 RESID 62 (C): H 8.079 8.079 8.434 -0.355 RESID 63 (T): N 114.103 114.103 113.527 0.576 RESID 63 (T): HA 3.852 3.852 4.050 -0.198 RESID 63 (T): CA 66.871 66.871 65.448 1.423 RESID 63 (T): CB 67.762 67.762 67.662 0.100 RESID 63 (T): H 8.721 8.721 8.489 0.232 RESID 64 (D): N 126.664 126.664 121.959 4.705 RESID 64 (D): HA 4.421 4.421 4.544 -0.123 RESID 64 (D): CA 57.784 57.784 56.805 0.979 RESID 64 (D): CB 39.241 39.241 40.374 -1.133 RESID 64 (D): H 8.771 8.771 7.519 1.252 RESID 65 (L): N 119.722 119.722 120.911 -1.189 RESID 65 (L): HA 3.872 3.872 3.935 -0.063 RESID 65 (L): CA 58.251 58.251 57.930 0.321 RESID 65 (L): CB 41.490 41.490 41.569 -0.078 RESID 65 (L): H 7.850 7.850 7.388 0.462 RESID 66 (I): N 119.189 119.189 119.522 -0.333 RESID 66 (I): HA 3.398 3.398 3.908 -0.510 RESID 66 (I): CA 66.198 66.198 65.933 0.265 RESID 66 (I): CB 37.730 37.730 37.759 -0.029 RESID 66 (I): H 7.636 7.636 7.470 0.166 RESID 67 (E): N 123.166 123.166 119.083 4.083 RESID 67 (E): HA 3.995 3.995 4.125 -0.130 RESID 67 (E): CA 59.595 59.595 58.519 1.076 RESID 67 (E): CB 29.183 29.183 29.026 0.157 RESID 67 (E): H 8.512 8.512 7.825 0.686 RESID 68 (E): N 116.524 116.524 116.775 -0.251 RESID 68 (E): HA 4.295 4.295 4.334 -0.039 RESID 68 (E): CA 55.778 55.778 55.717 0.061 RESID 68 (E): CB 29.535 29.535 29.505 0.031 RESID 68 (E): H 7.633 7.633 8.082 -0.449 RESID 69 (K): N 116.625 116.625 115.454 1.171 RESID 69 (K): HA 3.645 3.645 4.130 -0.485 RESID 69 (K): CA 57.369 57.369 57.120 0.249 RESID 69 (K): CB 29.800 29.800 29.552 0.248 RESID 69 (K): H 8.066 8.066 7.677 0.389 RESID 70 (D): N 122.727 122.727 119.029 3.698 RESID 70 (D): HA 5.040 5.040 4.881 0.159 RESID 70 (D): CA 51.396 51.396 52.941 -1.544 RESID 70 (D): CB 38.761 38.761 41.014 -2.253 RESID 70 (D): H 8.483 8.483 8.390 0.093 RESID 71 (L): N 119.712 119.712 120.434 -0.722 RESID 71 (L): HA 3.881 3.881 3.801 0.080 RESID 71 (L): CA 56.512 56.512 57.603 -1.091 RESID 71 (L): CB 40.247 40.247 41.166 -0.919 RESID 71 (L): H 7.515 7.515 8.221 -0.706 RESID 72 (E): N 121.320 121.320 119.658 1.662 RESID 72 (E): HA 4.048 4.048 3.867 0.181 RESID 72 (E): CA 59.506 59.506 59.449 0.057 RESID 72 (E): CB 29.319 29.319 29.291 0.028 RESID 72 (E): H 8.561 8.561 8.569 -0.008 RESID 73 (K): N 119.338 119.338 117.904 1.434 RESID 73 (K): HA 3.737 3.737 3.917 -0.180 RESID 73 (K): CA 59.508 59.508 58.359 1.149 RESID 73 (K): CB 32.369 32.369 32.359 0.010 RESID 73 (K): H 7.448 7.448 7.723 -0.275 RESID 74 (L): N 117.830 117.830 123.838 -6.008 RESID 74 (L): HA 3.880 3.880 4.020 -0.140 RESID 74 (L): CA 57.942 57.942 58.719 -0.777 RESID 74 (L): CB 41.496 41.496 41.729 -0.233 RESID 74 (L): H 7.516 7.516 7.431 0.085 RESID 75 (D): N 117.736 117.736 118.620 -0.884 RESID 75 (D): HA 4.242 4.242 4.413 -0.171 RESID 75 (D): CA 57.852 57.852 57.420 0.432 RESID 75 (D): CB 42.323 42.323 40.612 1.711 RESID 75 (D): H 7.828 7.828 7.879 -0.051 RESID 76 (L): N 116.254 116.254 119.848 -3.594 RESID 76 (L): HA 3.910 3.910 4.201 -0.291 RESID 76 (L): CA 57.957 57.957 57.760 0.197 RESID 76 (L): CB 41.827 41.827 42.077 -0.250 RESID 76 (L): H 7.454 7.454 7.325 0.129 RESID 77 (V): N 120.653 120.653 119.198 1.455 RESID 77 (V): HA 3.964 3.964 3.888 0.076 RESID 77 (V): CA 66.879 66.879 66.051 0.828 RESID 77 (V): CB 32.019 32.019 31.021 0.998 RESID 77 (V): H 8.626 8.626 8.641 -0.015 RESID 78 (I): N 122.189 122.189 120.748 1.441 RESID 78 (I): HA 3.986 3.986 3.986 0.000 RESID 78 (I): CA 63.840 63.840 64.732 -0.892 RESID 78 (I): CB 35.672 35.672 36.882 -1.210 RESID 78 (I): H 8.755 8.755 8.921 -0.166 RESID 79 (K): N 119.030 119.030 120.108 -1.078 RESID 79 (K): HA 3.881 3.881 3.977 -0.096 RESID 79 (K): CA 60.438 60.438 58.953 1.485 RESID 79 (K): CB 32.622 32.622 31.555 1.067 RESID 79 (K): H 8.413 8.413 7.855 0.558 RESID 80 (Y): N 121.226 121.226 121.676 -0.450 RESID 80 (Y): HA 4.308 4.308 4.139 0.169 RESID 80 (Y): CA 62.004 62.004 61.590 0.414 RESID 80 (Y): CB 39.011 39.011 39.004 0.007 RESID 80 (Y): H 8.205 8.205 7.913 0.292 RESID 81 (M): N 116.428 116.428 116.670 -0.242 RESID 81 (M): HA 3.711 3.711 4.014 -0.303 RESID 81 (M): CA 60.733 60.733 59.096 1.637 RESID 81 (M): CB 33.894 33.894 32.498 1.397 RESID 81 (M): H 8.578 8.578 8.710 -0.132 RESID 82 (K): N 119.778 119.778 120.857 -1.079 RESID 82 (K): HA 2.693 2.693 3.457 -0.764 RESID 82 (K): CA 59.983 59.983 59.665 0.318 RESID 82 (K): CB 32.791 32.791 31.877 0.914 RESID 82 (K): H 8.594 8.594 8.159 0.435 RESID 83 (R): N 116.474 116.474 118.187 -1.713 RESID 83 (R): HA 3.854 3.854 3.949 -0.095 RESID 83 (R): CA 58.481 58.481 58.839 -0.358 RESID 83 (R): CB 29.602 29.602 29.309 0.293 RESID 83 (R): H 7.145 7.145 7.595 -0.450 RESID 84 (L): N 116.576 116.576 120.814 -4.238 RESID 84 (L): HA 3.828 3.828 3.926 -0.098 RESID 84 (L): CA 56.934 56.934 57.046 -0.112 RESID 84 (L): CB 43.039 43.039 41.914 1.125 RESID 84 (L): H 7.284 7.284 7.052 0.232 RESID 85 (M): N 115.841 115.841 115.407 0.434 RESID 85 (M): HA 3.756 3.756 3.680 0.076 RESID 85 (M): CA 59.260 59.260 58.382 0.878 RESID 85 (M): CB 32.487 32.487 32.499 -0.012 RESID 85 (M): H 8.683 8.683 8.075 0.608 RESID 86 (Q): N 114.640 114.640 114.726 -0.086 RESID 86 (Q): HA 4.361 4.361 4.146 0.215 RESID 86 (Q): CA 56.857 56.857 57.636 -0.779 RESID 86 (Q): CB 27.630 27.630 29.440 -1.810 RESID 86 (Q): H 7.513 7.513 8.051 -0.538 RESID 87 (Q): N 117.352 117.352 116.829 0.523 RESID 87 (Q): HA 4.222 4.222 4.187 0.035 RESID 87 (Q): CA 56.334 56.334 56.333 0.001 RESID 87 (Q): CB 29.139 29.139 28.947 0.192 RESID 87 (Q): H 7.277 7.277 7.557 -0.280 RESID 88 (S): N 113.778 113.778 114.715 -0.937 RESID 88 (S): HA 4.431 4.431 4.230 0.201 RESID 88 (S): CA 58.372 58.372 58.277 0.095 RESID 88 (S): CB 63.525 63.525 63.936 -0.411 RESID 88 (S): H 7.482 7.482 7.440 0.042 RESID 89 (V): N 120.934 120.934 118.665 2.269 RESID 89 (V): HA 4.163 4.163 4.195 -0.032 RESID 89 (V): CA 62.661 62.661 62.650 0.011 RESID 89 (V): CB 31.972 31.972 32.693 -0.721 RESID 89 (V): H 8.188 8.188 8.621 -0.433 RESID 90 (E): N 120.714 120.714 120.742 -0.028 RESID 90 (E): HA 4.441 4.441 4.487 -0.046 RESID 90 (E): CA 55.945 55.945 55.678 0.267 RESID 90 (E): CB 29.607 29.607 29.421 0.186 RESID 90 (E): H 8.411 8.411 8.211 0.200 RESID 91 (S): HA 4.451 4.451 4.156 0.295 RESID 91 (S): CA 59.681 59.681 60.869 -1.188 RESID 91 (S): CB 63.893 63.893 63.176 0.717 RESID 92 (V): HA 4.012 4.012 3.827 0.185 RESID 92 (V): CA 64.738 64.738 63.511 1.227 RESID 92 (V): CB 31.013 31.013 30.393 0.620 RESID 93 (W): N 121.614 121.614 120.330 1.284 RESID 93 (W): HA 4.499 4.499 4.239 0.260 RESID 93 (W): CA 59.676 59.676 61.031 -1.355 RESID 93 (W): CB 29.857 29.857 29.145 0.712 RESID 93 (W): H 7.551 7.551 7.641 -0.090 RESID 94 (N): N 119.013 119.013 116.452 2.561 RESID 94 (N): HA 4.395 4.395 4.447 -0.052 RESID 94 (N): CA 57.238 57.238 56.465 0.773 RESID 94 (N): CB 38.747 38.747 38.565 0.182 RESID 94 (N): H 7.794 7.794 7.886 -0.092 RESID 95 (M): N 117.158 117.158 118.769 -1.611 RESID 95 (M): HA 4.346 4.346 4.360 -0.014 RESID 95 (M): CA 58.445 58.445 58.645 -0.200 RESID 95 (M): CB 32.436 32.436 32.602 -0.166 RESID 95 (M): H 7.751 7.751 7.616 0.135 RESID 96 (A): N 123.406 123.406 123.075 0.331 RESID 96 (A): HA 4.207 4.207 4.142 0.065 RESID 96 (A): CA 55.445 55.445 55.300 0.145 RESID 96 (A): CB 17.505 17.505 18.110 -0.605 RESID 96 (A): H 7.920 7.920 7.771 0.149 RESID 97 (F): N 117.830 117.830 119.248 -1.418 RESID 97 (F): HA 4.204 4.204 4.275 -0.071 RESID 97 (F): CA 62.853 62.853 61.425 1.428 RESID 97 (F): CB 38.147 38.147 39.024 -0.877 RESID 97 (F): H 8.431 8.431 8.117 0.314 RESID 98 (D): N 118.570 118.570 119.219 -0.649 RESID 98 (D): HA 4.248 4.248 4.140 0.108 RESID 98 (D): CA 57.702 57.702 57.458 0.244 RESID 98 (D): CB 40.400 40.400 40.537 -0.137 RESID 98 (D): H 7.805 7.805 7.966 -0.161 RESID 99 (F): N 119.874 119.874 120.648 -0.774 RESID 99 (F): HA 4.294 4.294 4.141 0.153 RESID 99 (F): CA 61.183 61.183 61.757 -0.574 RESID 99 (F): CB 39.482 39.482 39.250 0.232 RESID 99 (F): H 7.920 7.920 8.070 -0.150 RESID 100 (I): N 122.589 122.589 119.282 3.307 RESID 100 (I): HA 3.403 3.403 3.492 -0.089 RESID 100 (I): CA 66.097 66.097 65.513 0.584 RESID 100 (I): CB 38.692 38.692 37.968 0.724 RESID 100 (I): H 8.573 8.573 7.996 0.577 RESID 101 (L): N 119.531 119.531 120.446 -0.915 RESID 101 (L): HA 3.714 3.714 3.803 -0.089 RESID 101 (L): CA 57.998 57.998 57.928 0.070 RESID 101 (L): CB 40.707 40.707 41.288 -0.582 RESID 101 (L): H 8.716 8.716 7.626 1.090 RESID 102 (D): N 118.371 118.371 118.864 -0.493 RESID 102 (D): HA 4.251 4.251 4.346 -0.095 RESID 102 (D): CA 57.493 57.493 56.606 0.887 RESID 102 (D): CB 40.779 40.779 40.519 0.260 RESID 102 (D): H 8.343 8.343 8.192 0.151 RESID 103 (N): N 115.409 115.409 116.017 -0.608 RESID 103 (N): HA 4.133 4.133 4.607 -0.474 RESID 103 (N): CA 57.079 57.079 55.098 1.981 RESID 103 (N): CB 39.990 39.990 40.152 -0.162 RESID 103 (N): H 7.393 7.393 7.243 0.150 RESID 104 (V): N 119.972 119.972 122.186 -2.214 RESID 104 (V): HA 3.417 3.417 3.690 -0.273 RESID 104 (V): CA 66.949 66.949 67.078 -0.129 RESID 104 (V): CB 31.822 31.822 31.830 -0.008 RESID 104 (V): H 8.299 8.299 8.493 -0.195 RESID 105 (Q): N 118.449 118.449 118.079 0.370 RESID 105 (Q): HA 4.394 4.394 3.960 0.434 RESID 105 (Q): CA 59.020 59.020 58.877 0.143 RESID 105 (Q): CB 28.590 28.590 28.029 0.561 RESID 105 (Q): H 8.763 8.763 8.084 0.679 RESID 106 (V): N 118.643 118.643 119.843 -1.200 RESID 106 (V): HA 3.714 3.714 3.761 -0.047 RESID 106 (V): CA 66.408 66.408 66.014 0.394 RESID 106 (V): CB 31.697 31.697 31.393 0.304 RESID 106 (V): H 7.607 7.607 7.621 -0.014 RESID 107 (V): N 120.205 120.205 119.858 0.347 RESID 107 (V): HA 3.729 3.729 3.772 -0.043 RESID 107 (V): CA 66.373 66.373 65.384 0.989 RESID 107 (V): CB 31.318 31.318 31.808 -0.490 RESID 107 (V): H 7.329 7.329 7.363 -0.034 RESID 108 (L): N 123.706 123.706 118.889 4.817 RESID 108 (L): HA 4.023 4.023 4.250 -0.227 RESID 108 (L): CA 58.902 58.902 58.041 0.861 RESID 108 (L): CB 41.975 41.975 41.604 0.371 RESID 108 (L): H 8.742 8.742 8.363 0.379 RESID 109 (Q): N 119.622 119.622 118.982 0.640 RESID 109 (Q): HA 3.981 3.981 4.140 -0.159 RESID 109 (Q): CA 59.066 59.066 58.826 0.240 RESID 109 (Q): CB 28.267 28.267 28.751 -0.484 RESID 109 (Q): H 8.456 8.456 7.830 0.626 RESID 110 (Q): N 117.492 117.492 117.291 0.201 RESID 110 (Q): HA 4.074 4.074 4.080 -0.006 RESID 110 (Q): CA 58.076 58.076 58.172 -0.096 RESID 110 (Q): CB 28.692 28.692 28.594 0.098 RESID 110 (Q): H 8.060 8.060 7.920 0.140 RESID 111 (T): N 112.944 112.944 114.238 -1.294 RESID 111 (T): HA 4.017 4.017 4.037 -0.020 RESID 111 (T): CA 65.020 65.020 64.764 0.255 RESID 111 (T): CB 69.543 69.543 69.504 0.039 RESID 111 (T): H 7.934 7.934 7.403 0.531 RESID 112 (Y): N 118.273 118.273 117.805 0.468 RESID 112 (Y): HA 4.697 4.697 4.590 0.107 RESID 112 (Y): CA 58.420 58.420 58.860 -0.440 RESID 112 (Y): CB 40.341 40.341 39.501 0.840 RESID 112 (Y): H 8.404 8.404 8.283 0.121 RESID 113 (G): N 109.593 109.593 105.346 4.247 RESID 113 (G): CA 46.009 46.009 45.211 0.798 RESID 113 (G): H 7.990 7.990 7.914 0.076 RESID 114 (S): N 113.965 113.965 115.869 -1.904 RESID 114 (S): HA 4.630 4.630 4.665 -0.035 RESID 114 (S): CA 57.356 57.356 57.614 -0.258 RESID 114 (S): CB 64.543 64.543 64.283 0.260 RESID 114 (S): H 7.636 7.636 7.910 -0.274 RESID 115 (T): N 110.456 110.456 108.924 1.532 RESID 115 (T): HA 4.406 4.406 4.596 -0.190 RESID 115 (T): CA 61.125 61.125 60.478 0.646 RESID 115 (T): CB 70.288 70.288 71.103 -0.815 RESID 115 (T): H 7.828 7.828 7.863 -0.035 RESID 116 (L): N 123.832 123.832 121.976 1.856 RESID 116 (L): HA 4.306 4.306 4.526 -0.220 RESID 116 (L): CA 54.883 54.883 54.462 0.422 RESID 116 (L): CB 42.795 42.795 44.175 -1.380 RESID 116 (L): H 8.741 8.741 8.448 0.292 RESID 117 (K): N 124.713 124.713 125.792 -1.079 RESID 117 (K): HA 4.413 4.413 4.317 0.096 RESID 117 (K): CA 55.551 55.551 56.160 -0.609 RESID 117 (K): CB 32.551 32.551 31.100 1.451 RESID 117 (K): H 8.479 8.479 8.611 -0.132 RESID 118 (V): N 122.419 122.419 123.504 -1.085 RESID 118 (V): HA 4.242 4.242 4.674 -0.432 RESID 118 (V): CA 61.955 61.955 61.427 0.528 RESID 118 (V): CB 32.837 32.837 32.257 0.580 RESID 118 (V): H 8.268 8.268 8.252 0.016 N HA C CA CB H RESID 25 (P): ----- 0.226 ----- 0.286 2.100 ----- RESID 26 (N): -0.560 -0.332 ----- 0.456 2.168 0.873 RESID 27 (L): -0.634 -0.275 ----- -0.926 -0.168 -0.516 RESID 28 (A): -2.764 -0.248 ----- -0.829 1.602 0.222 RESID 29 (G): 0.295 ----- ----- 0.174 ----- -0.484 RESID 30 (A): 3.054 -0.478 ----- 1.322 -0.933 0.411 RESID 31 (V): -4.980 0.143 ----- -0.906 2.278 -0.244 RESID 32 (E): 3.118 -0.102 ----- 0.449 -1.120 0.870 RESID 33 (F): ----- 0.033 ----- -0.188 -0.641 ----- RESID 34 (S): -1.302 -0.154 ----- 0.277 0.044 0.337 RESID 35 (D): -0.120 0.012 ----- 0.069 0.971 -1.184 RESID 36 (V): 3.412 -0.193 ----- 0.937 0.674 0.286 RESID 37 (K): 0.523 -0.109 ----- 0.969 0.795 0.536 RESID 38 (T): -1.537 -0.161 ----- 0.231 -0.088 0.123 RESID 39 (L): 1.999 0.047 ----- 0.429 1.789 0.296 RESID 40 (L): -1.755 0.240 ----- 0.099 1.392 0.661 RESID 41 (K): -1.321 0.008 ----- 0.081 -0.927 0.248 RESID 42 (E): 5.301 -0.340 ----- 1.740 0.130 0.408 RESID 43 (W): 0.286 -1.470 ----- -1.583 -0.956 0.120 RESID 44 (I): -3.131 -0.968 ----- 1.031 -0.012 0.003 RESID 45 (T): -6.929 -0.172 ----- -1.272 0.538 0.115 RESID 46 (T): -6.642 0.345 ----- -2.387 1.814 -0.709 RESID 47 (I): 3.336 0.171 ----- -2.066 -3.998 0.153 RESID 48 (S): -1.238 -0.271 ----- -0.463 -0.645 -0.186 RESID 49 (D): -0.705 0.106 ----- -0.389 0.288 -0.611 RESID 50 (P): ----- -0.359 ----- -0.674 -1.271 ----- RESID 51 (M): 2.557 -0.221 ----- 1.070 -1.806 0.832 RESID 52 (E): ----- 0.111 ----- 0.506 0.110 ----- RESID 53 (E): -2.632 -0.079 ----- 0.728 0.806 1.259 RESID 54 (D): -0.513 0.712 ----- 0.809 1.764 -0.999 RESID 55 (I): 2.253 -0.000 ----- 1.862 0.097 -0.055 RESID 56 (L): -2.868 0.030 ----- -0.119 -0.634 1.037 RESID 57 (Q): 2.992 0.127 ----- 1.514 -0.550 -0.096 RESID 58 (V): 4.198 -0.205 ----- 1.630 -0.069 0.325 RESID 59 (V): -0.160 -0.355 ----- 1.752 0.666 0.470 RESID 60 (R): 2.171 -0.071 ----- 0.462 0.471 0.546 RESID 61 (Y): -0.845 0.288 ----- -0.911 -0.119 0.332 RESID 62 (C): -2.418 -0.326 ----- -0.128 -0.647 -0.355 RESID 63 (T): 0.576 -0.198 ----- 1.423 0.100 0.232 RESID 64 (D): 4.705 -0.123 ----- 0.979 -1.133 1.252 RESID 65 (L): -1.189 -0.063 ----- 0.321 -0.078 0.462 RESID 66 (I): -0.333 -0.510 ----- 0.265 -0.029 0.166 RESID 67 (E): 4.083 -0.130 ----- 1.076 0.157 0.686 RESID 68 (E): -0.251 -0.039 ----- 0.061 0.031 -0.449 RESID 69 (K): 1.171 -0.485 ----- 0.249 0.248 0.389 RESID 70 (D): 3.698 0.159 ----- -1.544 -2.253 0.093 RESID 71 (L): -0.722 0.080 ----- -1.091 -0.919 -0.706 RESID 72 (E): 1.662 0.181 ----- 0.057 0.028 -0.008 RESID 73 (K): 1.434 -0.180 ----- 1.149 0.010 -0.275 RESID 74 (L): -6.008 -0.140 ----- -0.777 -0.233 0.085 RESID 75 (D): -0.884 -0.171 ----- 0.432 1.711 -0.051 RESID 76 (L): -3.594 -0.291 ----- 0.197 -0.250 0.129 RESID 77 (V): 1.455 0.076 ----- 0.828 0.998 -0.015 RESID 78 (I): 1.441 0.000 ----- -0.892 -1.210 -0.166 RESID 79 (K): -1.078 -0.096 ----- 1.485 1.067 0.558 RESID 80 (Y): -0.450 0.169 ----- 0.414 0.007 0.292 RESID 81 (M): -0.242 -0.303 ----- 1.637 1.397 -0.132 RESID 82 (K): -1.079 -0.764 ----- 0.318 0.914 0.435 RESID 83 (R): -1.713 -0.095 ----- -0.358 0.293 -0.450 RESID 84 (L): -4.238 -0.098 ----- -0.112 1.125 0.232 RESID 85 (M): 0.434 0.076 ----- 0.878 -0.012 0.608 RESID 86 (Q): -0.086 0.215 ----- -0.779 -1.810 -0.538 RESID 87 (Q): 0.523 0.035 ----- 0.001 0.192 -0.280 RESID 88 (S): -0.937 0.201 ----- 0.095 -0.411 0.042 RESID 89 (V): 2.269 -0.032 ----- 0.011 -0.721 -0.433 RESID 90 (E): -0.028 -0.046 ----- 0.267 0.186 0.200 RESID 91 (S): ----- 0.295 ----- -1.188 0.717 ----- RESID 92 (V): ----- 0.185 ----- 1.227 0.620 ----- RESID 93 (W): 1.284 0.260 ----- -1.355 0.712 -0.090 RESID 94 (N): 2.561 -0.052 ----- 0.773 0.182 -0.092 RESID 95 (M): -1.611 -0.014 ----- -0.200 -0.166 0.135 RESID 96 (A): 0.331 0.065 ----- 0.145 -0.605 0.149 RESID 97 (F): -1.418 -0.071 ----- 1.428 -0.877 0.314 RESID 98 (D): -0.649 0.108 ----- 0.244 -0.137 -0.161 RESID 99 (F): -0.774 0.153 ----- -0.574 0.232 -0.150 RESID 100 (I): 3.307 -0.089 ----- 0.584 0.724 0.577 RESID 101 (L): -0.915 -0.089 ----- 0.070 -0.582 1.090 RESID 102 (D): -0.493 -0.095 ----- 0.887 0.260 0.151 RESID 103 (N): -0.608 -0.474 ----- 1.981 -0.162 0.150 RESID 104 (V): -2.214 -0.273 ----- -0.129 -0.008 -0.195 RESID 105 (Q): 0.370 0.434 ----- 0.143 0.561 0.679 RESID 106 (V): -1.200 -0.047 ----- 0.394 0.304 -0.014 RESID 107 (V): 0.347 -0.043 ----- 0.989 -0.490 -0.034 RESID 108 (L): 4.817 -0.227 ----- 0.861 0.371 0.379 RESID 109 (Q): 0.640 -0.159 ----- 0.240 -0.484 0.626 RESID 110 (Q): 0.201 -0.006 ----- -0.096 0.098 0.140 RESID 111 (T): -1.294 -0.020 ----- 0.255 0.039 0.531 RESID 112 (Y): 0.468 0.107 ----- -0.440 0.840 0.121 RESID 113 (G): 4.247 ----- ----- 0.798 ----- 0.076 RESID 114 (S): -1.904 -0.035 ----- -0.258 0.260 -0.274 RESID 115 (T): 1.532 -0.190 ----- 0.646 -0.815 -0.035 RESID 116 (L): 1.856 -0.220 ----- 0.422 -1.380 0.292 RESID 117 (K): -1.079 0.096 ----- -0.609 1.451 -0.132 RESID 118 (V): -1.085 -0.432 ----- 0.528 0.580 0.016 DATA CS_STAT_INFO N RMS: 2.415 ppm Count: 89 Average Difference: -0.003 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 97 Average Difference: 0.071 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 95 Average Difference: -0.219 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 93 Average Difference: -0.065 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 89 Average Difference: -0.129 +/- 0.454 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 123.023 0.285 RESID 24 (A): HA 4.544 4.544 4.858 -0.314 RESID 24 (A): CA 50.311 50.311 49.396 0.915 RESID 24 (A): CB 18.597 18.597 19.917 -1.320 RESID 24 (A): H 7.820 7.820 8.106 -0.286 RESID 25 (P): HA 4.638 4.638 4.430 0.208 RESID 25 (P): CA 63.251 63.251 63.097 0.154 RESID 25 (P): CB 31.862 31.862 30.231 1.631 RESID 26 (N): N 120.016 120.016 120.938 -0.922 RESID 26 (N): HA 5.227 5.227 5.488 -0.261 RESID 26 (N): CA 52.623 52.623 52.161 0.462 RESID 26 (N): CB 44.139 44.139 42.242 1.897 RESID 26 (N): H 9.079 9.079 8.177 0.902 RESID 27 (L): N 123.375 123.375 124.096 -0.721 RESID 27 (L): HA 4.237 4.237 4.495 -0.258 RESID 27 (L): CA 52.303 52.303 53.001 -0.698 RESID 27 (L): CB 42.817 42.817 42.782 0.035 RESID 27 (L): H 8.098 8.098 8.546 -0.448 RESID 28 (A): N 126.889 126.889 128.353 -1.464 RESID 28 (A): HA 3.674 3.674 3.995 -0.321 RESID 28 (A): CA 52.381 52.381 52.805 -0.424 RESID 28 (A): CB 18.929 18.929 17.424 1.505 RESID 28 (A): H 9.215 9.215 8.992 0.223 RESID 29 (G): N 102.532 102.532 101.683 0.849 RESID 29 (G): CA 44.838 44.838 44.718 0.120 RESID 29 (G): H 7.943 7.943 8.315 -0.372 RESID 30 (A): N 125.002 125.002 122.229 2.773 RESID 30 (A): HA 4.251 4.251 4.721 -0.470 RESID 30 (A): CA 52.148 52.148 50.556 1.592 RESID 30 (A): CB 19.434 19.434 20.333 -0.899 RESID 30 (A): H 8.040 8.040 7.633 0.407 RESID 31 (V): N 119.492 119.492 124.316 -4.824 RESID 31 (V): HA 4.268 4.268 4.205 0.063 RESID 31 (V): CA 62.397 62.397 63.264 -0.868 RESID 31 (V): CB 34.958 34.958 32.437 2.521 RESID 31 (V): H 8.415 8.415 8.618 -0.203 RESID 32 (E): N 122.142 122.142 118.802 3.340 RESID 32 (E): HA 4.274 4.274 4.425 -0.151 RESID 32 (E): CA 56.196 56.196 55.763 0.433 RESID 32 (E): CB 29.339 29.339 30.758 -1.419 RESID 32 (E): H 8.757 8.757 7.899 0.858 RESID 33 (F): HA 4.255 4.255 4.178 0.077 RESID 33 (F): CA 61.336 61.336 61.679 -0.343 RESID 33 (F): CB 38.644 38.644 39.298 -0.654 RESID 34 (S): N 112.028 112.028 113.801 -1.773 RESID 34 (S): HA 3.652 3.652 3.746 -0.094 RESID 34 (S): CA 61.642 61.642 61.527 0.115 RESID 34 (S): CB 61.807 61.807 62.255 -0.448 RESID 34 (S): H 8.902 8.902 8.310 0.592 RESID 35 (D): N 121.321 121.321 119.358 1.963 RESID 35 (D): HA 4.498 4.498 4.434 0.064 RESID 35 (D): CA 56.560 56.560 56.300 0.260 RESID 35 (D): CB 41.227 41.227 40.462 0.765 RESID 35 (D): H 6.930 6.930 8.143 -1.213 RESID 36 (V): N 123.532 123.532 119.951 3.581 RESID 36 (V): HA 3.248 3.248 3.421 -0.173 RESID 36 (V): CA 67.358 67.358 66.442 0.916 RESID 36 (V): CB 32.092 32.092 31.471 0.621 RESID 36 (V): H 8.014 8.014 7.746 0.268 RESID 37 (K): N 118.036 118.036 117.504 0.532 RESID 37 (K): HA 3.467 3.467 3.593 -0.126 RESID 37 (K): CA 60.249 60.249 59.233 1.016 RESID 37 (K): CB 31.309 31.309 30.585 0.724 RESID 37 (K): H 8.384 8.384 7.913 0.471 RESID 38 (T): N 115.765 115.765 117.076 -1.311 RESID 38 (T): HA 3.872 3.872 4.071 -0.199 RESID 38 (T): CA 66.652 66.652 66.607 0.045 RESID 38 (T): CB 68.664 68.664 68.591 0.073 RESID 38 (T): H 7.344 7.344 7.256 0.088 RESID 39 (L): N 123.362 123.362 121.174 2.188 RESID 39 (L): HA 4.347 4.347 4.265 0.082 RESID 39 (L): CA 58.257 58.257 57.807 0.450 RESID 39 (L): CB 43.306 43.306 41.552 1.754 RESID 39 (L): H 7.701 7.701 7.415 0.286 RESID 40 (L): N 118.128 118.128 119.892 -1.764 RESID 40 (L): HA 4.375 4.375 4.150 0.225 RESID 40 (L): CA 58.311 58.311 58.233 0.078 RESID 40 (L): CB 42.788 42.788 41.451 1.337 RESID 40 (L): H 8.434 8.434 7.747 0.687 RESID 41 (K): N 117.838 117.838 119.214 -1.376 RESID 41 (K): HA 3.862 3.862 3.846 0.016 RESID 41 (K): CA 59.896 59.896 59.795 0.100 RESID 41 (K): CB 31.696 31.696 32.626 -0.930 RESID 41 (K): H 8.571 8.571 8.387 0.184 RESID 42 (E): N 122.248 122.248 116.787 5.461 RESID 42 (E): HA 3.891 3.891 4.222 -0.331 RESID 42 (E): CA 59.946 59.946 58.325 1.621 RESID 42 (E): CB 29.603 29.603 29.432 0.171 RESID 42 (E): H 8.276 8.276 7.932 0.344 RESID 43 (W): N 123.115 123.115 122.802 0.313 RESID 43 (W): HA 3.025 3.025 4.544 -1.519 RESID 43 (W): CA 58.805 58.805 59.995 -1.190 RESID 43 (W): CB 28.652 28.652 29.738 -1.086 RESID 43 (W): H 8.318 8.318 8.072 0.246 RESID 44 (I): N 112.941 112.941 115.762 -2.821 RESID 44 (I): HA 2.539 2.539 3.492 -0.953 RESID 44 (I): CA 62.441 62.441 60.566 1.875 RESID 44 (I): CB 38.393 38.393 37.257 1.136 RESID 44 (I): H 7.567 7.567 7.478 0.089 RESID 45 (T): N 106.451 106.451 110.215 -3.764 RESID 45 (T): HA 4.080 4.080 4.437 -0.357 RESID 45 (T): CA 63.681 63.681 62.984 0.696 RESID 45 (T): CB 70.147 70.147 69.995 0.152 RESID 45 (T): H 7.653 7.653 7.426 0.227 RESID 46 (T): N 110.600 110.600 117.000 -6.400 RESID 46 (T): HA 4.557 4.557 4.255 0.302 RESID 46 (T): CA 62.972 62.972 65.167 -2.195 RESID 46 (T): CB 71.039 71.039 69.316 1.723 RESID 46 (T): H 7.502 7.502 8.050 -0.548 RESID 47 (I): N 124.370 124.370 120.086 4.284 RESID 47 (I): HA 4.473 4.473 4.409 0.064 RESID 47 (I): CA 58.603 58.603 60.794 -2.191 RESID 47 (I): CB 36.501 36.501 41.334 -4.832 RESID 47 (I): H 7.533 7.533 7.555 -0.022 RESID 48 (S): N 119.846 119.846 120.726 -0.880 RESID 48 (S): HA 4.498 4.498 4.771 -0.273 RESID 48 (S): CA 59.280 59.280 59.130 0.150 RESID 48 (S): CB 63.813 63.813 64.179 -0.366 RESID 48 (S): H 8.423 8.423 8.736 -0.313 RESID 49 (D): N 119.475 119.475 119.968 -0.493 RESID 49 (D): HA 4.799 4.799 4.664 0.135 RESID 49 (D): CA 50.804 50.804 51.006 -0.202 RESID 49 (D): CB 41.481 41.481 40.997 0.484 RESID 49 (D): H 7.298 7.298 7.924 -0.626 RESID 50 (P): HA 4.168 4.168 4.556 -0.388 RESID 50 (P): CA 61.912 61.912 62.647 -0.735 RESID 50 (P): CB 31.747 31.747 32.327 -0.580 RESID 51 (M): N 121.983 121.983 122.686 -0.703 RESID 51 (M): HA 4.492 4.492 4.551 -0.059 RESID 51 (M): CA 55.165 55.165 54.761 0.404 RESID 51 (M): CB 33.974 33.974 34.677 -0.703 RESID 51 (M): H 9.258 9.258 8.600 0.658 RESID 52 (E): HA 3.832 3.832 3.765 0.067 RESID 52 (E): CA 60.499 60.499 60.741 -0.242 RESID 52 (E): CB 29.723 29.723 29.355 0.368 RESID 53 (E): N 116.755 116.755 118.040 -1.285 RESID 53 (E): HA 4.065 4.065 4.060 0.005 RESID 53 (E): CA 60.171 60.171 59.380 0.791 RESID 53 (E): CB 29.644 29.644 28.835 0.809 RESID 53 (E): H 9.834 9.834 8.774 1.060 RESID 54 (D): N 117.972 117.972 118.295 -0.323 RESID 54 (D): HA 4.998 4.998 4.370 0.628 RESID 54 (D): CA 58.061 58.061 57.203 0.858 RESID 54 (D): CB 42.266 42.266 40.966 1.300 RESID 54 (D): H 7.348 7.348 7.470 -0.122 RESID 55 (I): N 122.004 122.004 121.045 0.959 RESID 55 (I): HA 3.935 3.935 3.991 -0.056 RESID 55 (I): CA 66.531 66.531 64.942 1.589 RESID 55 (I): CB 38.139 38.139 38.318 -0.179 RESID 55 (I): H 8.081 8.081 7.903 0.178 RESID 56 (L): N 117.547 117.547 120.415 -2.868 RESID 56 (L): HA 4.150 4.150 4.119 0.031 RESID 56 (L): CA 57.935 57.935 58.276 -0.341 RESID 56 (L): CB 40.977 40.977 40.287 0.690 RESID 56 (L): H 8.770 8.770 8.828 -0.058 RESID 57 (Q): N 119.917 119.917 116.868 3.049 RESID 57 (Q): HA 4.066 4.066 3.977 0.089 RESID 57 (Q): CA 60.371 60.371 58.911 1.460 RESID 57 (Q): CB 27.940 27.940 28.501 -0.561 RESID 57 (Q): H 7.734 7.734 7.719 0.015 RESID 58 (V): N 122.347 122.347 118.380 3.967 RESID 58 (V): HA 3.615 3.615 3.852 -0.237 RESID 58 (V): CA 67.230 67.230 65.681 1.548 RESID 58 (V): CB 31.272 31.272 31.523 -0.252 RESID 58 (V): H 7.727 7.727 8.097 -0.370 RESID 59 (V): N 121.131 121.131 121.500 -0.369 RESID 59 (V): HA 3.406 3.406 3.653 -0.247 RESID 59 (V): CA 68.048 68.048 66.836 1.212 RESID 59 (V): CB 31.542 31.542 31.497 0.045 RESID 59 (V): H 8.341 8.341 7.705 0.636 RESID 60 (R): N 120.942 120.942 118.252 2.690 RESID 60 (R): HA 4.115 4.115 4.140 -0.025 RESID 60 (R): CA 58.413 58.413 58.477 -0.064 RESID 60 (R): CB 29.741 29.741 29.518 0.223 RESID 60 (R): H 8.457 8.457 8.042 0.415 RESID 61 (Y): N 120.718 120.718 121.736 -1.018 RESID 61 (Y): HA 4.566 4.566 4.296 0.270 RESID 61 (Y): CA 60.754 60.754 61.603 -0.849 RESID 61 (Y): CB 38.353 38.353 38.524 -0.171 RESID 61 (Y): H 7.833 7.833 7.454 0.379 RESID 62 (C): N 114.924 114.924 117.483 -2.559 RESID 62 (C): HA 3.673 3.673 3.857 -0.184 RESID 62 (C): CA 64.281 64.281 64.629 -0.348 RESID 62 (C): CB 27.717 27.717 28.425 -0.708 RESID 62 (C): H 8.079 8.079 8.293 -0.214 RESID 63 (T): N 114.103 114.103 113.599 0.504 RESID 63 (T): HA 3.852 3.852 4.016 -0.164 RESID 63 (T): CA 66.871 66.871 65.961 0.910 RESID 63 (T): CB 67.762 67.762 68.280 -0.518 RESID 63 (T): H 8.721 8.721 8.462 0.259 RESID 64 (D): N 126.664 126.664 120.790 5.874 RESID 64 (D): HA 4.421 4.421 4.526 -0.105 RESID 64 (D): CA 57.784 57.784 56.977 0.807 RESID 64 (D): CB 39.241 39.241 40.437 -1.196 RESID 64 (D): H 8.771 8.771 7.382 1.389 RESID 65 (L): N 119.722 119.722 120.944 -1.222 RESID 65 (L): HA 3.872 3.872 3.931 -0.059 RESID 65 (L): CA 58.251 58.251 57.950 0.301 RESID 65 (L): CB 41.490 41.490 41.625 -0.135 RESID 65 (L): H 7.850 7.850 7.257 0.593 RESID 66 (I): N 119.189 119.189 119.504 -0.315 RESID 66 (I): HA 3.398 3.398 3.801 -0.403 RESID 66 (I): CA 66.198 66.198 66.218 -0.020 RESID 66 (I): CB 37.730 37.730 37.870 -0.140 RESID 66 (I): H 7.636 7.636 7.494 0.142 RESID 67 (E): N 123.166 123.166 118.273 4.893 RESID 67 (E): HA 3.995 3.995 4.035 -0.040 RESID 67 (E): CA 59.595 59.595 58.912 0.683 RESID 67 (E): CB 29.183 29.183 29.131 0.052 RESID 67 (E): H 8.512 8.512 7.871 0.641 RESID 68 (E): N 116.524 116.524 116.819 -0.295 RESID 68 (E): HA 4.295 4.295 4.297 -0.002 RESID 68 (E): CA 55.778 55.778 56.440 -0.662 RESID 68 (E): CB 29.535 29.535 30.216 -0.681 RESID 68 (E): H 7.633 7.633 8.054 -0.421 RESID 69 (K): N 116.625 116.625 115.343 1.282 RESID 69 (K): HA 3.645 3.645 4.133 -0.488 RESID 69 (K): CA 57.369 57.369 57.010 0.359 RESID 69 (K): CB 29.800 29.800 29.466 0.334 RESID 69 (K): H 8.066 8.066 7.709 0.357 RESID 70 (D): N 122.727 122.727 118.382 4.345 RESID 70 (D): HA 5.040 5.040 4.868 0.172 RESID 70 (D): CA 51.396 51.396 53.656 -2.260 RESID 70 (D): CB 38.761 38.761 41.111 -2.350 RESID 70 (D): H 8.483 8.483 8.427 0.056 RESID 71 (L): N 119.712 119.712 120.232 -0.520 RESID 71 (L): HA 3.881 3.881 3.794 0.087 RESID 71 (L): CA 56.512 56.512 57.794 -1.282 RESID 71 (L): CB 40.247 40.247 41.213 -0.966 RESID 71 (L): H 7.515 7.515 8.216 -0.701 RESID 72 (E): N 121.320 121.320 119.800 1.520 RESID 72 (E): HA 4.048 4.048 3.861 0.187 RESID 72 (E): CA 59.506 59.506 59.445 0.061 RESID 72 (E): CB 29.319 29.319 29.285 0.034 RESID 72 (E): H 8.561 8.561 8.577 -0.016 RESID 73 (K): N 119.338 119.338 118.011 1.327 RESID 73 (K): HA 3.737 3.737 3.861 -0.124 RESID 73 (K): CA 59.508 59.508 58.276 1.232 RESID 73 (K): CB 32.369 32.369 32.224 0.145 RESID 73 (K): H 7.448 7.448 7.642 -0.194 RESID 74 (L): N 117.830 117.830 123.610 -5.780 RESID 74 (L): HA 3.880 3.880 4.019 -0.139 RESID 74 (L): CA 57.942 57.942 58.805 -0.863 RESID 74 (L): CB 41.496 41.496 41.803 -0.307 RESID 74 (L): H 7.516 7.516 7.438 0.078 RESID 75 (D): N 117.736 117.736 118.756 -1.020 RESID 75 (D): HA 4.242 4.242 4.386 -0.144 RESID 75 (D): CA 57.852 57.852 58.291 -0.439 RESID 75 (D): CB 42.323 42.323 40.453 1.870 RESID 75 (D): H 7.828 7.828 7.922 -0.094 RESID 76 (L): N 116.254 116.254 119.894 -3.640 RESID 76 (L): HA 3.910 3.910 4.184 -0.274 RESID 76 (L): CA 57.957 57.957 57.773 0.184 RESID 76 (L): CB 41.827 41.827 41.887 -0.060 RESID 76 (L): H 7.454 7.454 7.324 0.130 RESID 77 (V): N 120.653 120.653 119.359 1.294 RESID 77 (V): HA 3.964 3.964 3.843 0.121 RESID 77 (V): CA 66.879 66.879 66.640 0.239 RESID 77 (V): CB 32.019 32.019 31.688 0.332 RESID 77 (V): H 8.626 8.626 8.525 0.101 RESID 78 (I): N 122.189 122.189 120.633 1.556 RESID 78 (I): HA 3.986 3.986 4.015 -0.029 RESID 78 (I): CA 63.840 63.840 64.581 -0.741 RESID 78 (I): CB 35.672 35.672 36.872 -1.200 RESID 78 (I): H 8.755 8.755 9.040 -0.285 RESID 79 (K): N 119.030 119.030 120.093 -1.063 RESID 79 (K): HA 3.881 3.881 3.977 -0.096 RESID 79 (K): CA 60.438 60.438 58.968 1.470 RESID 79 (K): CB 32.622 32.622 31.544 1.078 RESID 79 (K): H 8.413 8.413 7.867 0.546 RESID 80 (Y): N 121.226 121.226 121.643 -0.417 RESID 80 (Y): HA 4.308 4.308 4.136 0.172 RESID 80 (Y): CA 62.004 62.004 61.594 0.410 RESID 80 (Y): CB 39.011 39.011 39.004 0.007 RESID 80 (Y): H 8.205 8.205 7.890 0.315 RESID 81 (M): N 116.428 116.428 116.666 -0.238 RESID 81 (M): HA 3.711 3.711 4.015 -0.304 RESID 81 (M): CA 60.733 60.733 59.111 1.622 RESID 81 (M): CB 33.894 33.894 32.492 1.402 RESID 81 (M): H 8.578 8.578 8.715 -0.137 RESID 82 (K): N 119.778 119.778 120.727 -0.949 RESID 82 (K): HA 2.693 2.693 3.412 -0.719 RESID 82 (K): CA 59.983 59.983 59.989 -0.006 RESID 82 (K): CB 32.791 32.791 31.975 0.816 RESID 82 (K): H 8.594 8.594 8.117 0.477 RESID 83 (R): N 116.474 116.474 118.204 -1.730 RESID 83 (R): HA 3.854 3.854 3.949 -0.095 RESID 83 (R): CA 58.481 58.481 58.842 -0.361 RESID 83 (R): CB 29.602 29.602 29.316 0.286 RESID 83 (R): H 7.145 7.145 7.588 -0.443 RESID 84 (L): N 116.576 116.576 120.712 -4.136 RESID 84 (L): HA 3.828 3.828 3.943 -0.115 RESID 84 (L): CA 56.934 56.934 57.169 -0.235 RESID 84 (L): CB 43.039 43.039 41.861 1.178 RESID 84 (L): H 7.284 7.284 7.070 0.214 RESID 85 (M): N 115.841 115.841 116.647 -0.806 RESID 85 (M): HA 3.756 3.756 3.777 -0.021 RESID 85 (M): CA 59.260 59.260 58.299 0.961 RESID 85 (M): CB 32.487 32.487 32.499 -0.012 RESID 85 (M): H 8.683 8.683 8.264 0.419 RESID 86 (Q): N 114.640 114.640 114.385 0.255 RESID 86 (Q): HA 4.361 4.361 4.153 0.208 RESID 86 (Q): CA 56.857 56.857 58.028 -1.171 RESID 86 (Q): CB 27.630 27.630 29.117 -1.487 RESID 86 (Q): H 7.513 7.513 8.182 -0.669 RESID 87 (Q): N 117.352 117.352 117.179 0.173 RESID 87 (Q): HA 4.222 4.222 4.212 0.010 RESID 87 (Q): CA 56.334 56.334 56.403 -0.069 RESID 87 (Q): CB 29.139 29.139 28.784 0.355 RESID 87 (Q): H 7.277 7.277 7.570 -0.293 RESID 88 (S): N 113.778 113.778 117.054 -3.276 RESID 88 (S): HA 4.431 4.431 4.240 0.191 RESID 88 (S): CA 58.372 58.372 59.901 -1.529 RESID 88 (S): CB 63.525 63.525 63.698 -0.173 RESID 88 (S): H 7.482 7.482 7.577 -0.095 RESID 89 (V): N 120.934 120.934 121.217 -0.283 RESID 89 (V): HA 4.163 4.163 4.040 0.123 RESID 89 (V): CA 62.661 62.661 64.116 -1.455 RESID 89 (V): CB 31.972 31.972 32.349 -0.377 RESID 89 (V): H 8.188 8.188 8.491 -0.303 RESID 90 (E): N 120.714 120.714 119.759 0.955 RESID 90 (E): HA 4.441 4.441 4.491 -0.050 RESID 90 (E): CA 55.945 55.945 56.203 -0.258 RESID 90 (E): CB 29.607 29.607 30.117 -0.510 RESID 90 (E): H 8.411 8.411 8.103 0.308 RESID 91 (S): HA 4.451 4.451 4.316 0.135 RESID 91 (S): CA 59.681 59.681 61.321 -1.640 RESID 91 (S): CB 63.893 63.893 63.122 0.771 RESID 92 (V): HA 4.012 4.012 3.723 0.289 RESID 92 (V): CA 64.738 64.738 65.557 -0.819 RESID 92 (V): CB 31.013 31.013 31.670 -0.657 RESID 93 (W): N 121.614 121.614 118.697 2.917 RESID 93 (W): HA 4.499 4.499 4.265 0.234 RESID 93 (W): CA 59.676 59.676 60.617 -0.941 RESID 93 (W): CB 29.857 29.857 29.139 0.718 RESID 93 (W): H 7.551 7.551 7.441 0.110 RESID 94 (N): N 119.013 119.013 116.787 2.226 RESID 94 (N): HA 4.395 4.395 4.462 -0.067 RESID 94 (N): CA 57.238 57.238 56.938 0.300 RESID 94 (N): CB 38.747 38.747 38.530 0.217 RESID 94 (N): H 7.794 7.794 8.148 -0.354 RESID 95 (M): N 117.158 117.158 118.451 -1.293 RESID 95 (M): HA 4.346 4.346 4.363 -0.017 RESID 95 (M): CA 58.445 58.445 58.673 -0.228 RESID 95 (M): CB 32.436 32.436 32.489 -0.053 RESID 95 (M): H 7.751 7.751 7.369 0.382 RESID 96 (A): N 123.406 123.406 123.008 0.398 RESID 96 (A): HA 4.207 4.207 4.128 0.079 RESID 96 (A): CA 55.445 55.445 55.280 0.165 RESID 96 (A): CB 17.505 17.505 18.062 -0.557 RESID 96 (A): H 7.920 7.920 7.776 0.144 RESID 97 (F): N 117.830 117.830 119.224 -1.394 RESID 97 (F): HA 4.204 4.204 4.251 -0.047 RESID 97 (F): CA 62.853 62.853 61.258 1.595 RESID 97 (F): CB 38.147 38.147 39.051 -0.904 RESID 97 (F): H 8.431 8.431 8.017 0.414 RESID 98 (D): N 118.570 118.570 119.889 -1.319 RESID 98 (D): HA 4.248 4.248 4.075 0.173 RESID 98 (D): CA 57.702 57.702 57.612 0.090 RESID 98 (D): CB 40.400 40.400 40.949 -0.549 RESID 98 (D): H 7.805 7.805 7.773 0.032 RESID 99 (F): N 119.874 119.874 121.118 -1.244 RESID 99 (F): HA 4.294 4.294 4.132 0.162 RESID 99 (F): CA 61.183 61.183 61.459 -0.276 RESID 99 (F): CB 39.482 39.482 39.186 0.296 RESID 99 (F): H 7.920 7.920 8.106 -0.186 RESID 100 (I): N 122.589 122.589 119.099 3.490 RESID 100 (I): HA 3.403 3.403 3.469 -0.066 RESID 100 (I): CA 66.097 66.097 65.434 0.663 RESID 100 (I): CB 38.692 38.692 37.947 0.745 RESID 100 (I): H 8.573 8.573 8.038 0.535 RESID 101 (L): N 119.531 119.531 120.430 -0.899 RESID 101 (L): HA 3.714 3.714 3.771 -0.057 RESID 101 (L): CA 57.998 57.998 58.039 -0.041 RESID 101 (L): CB 40.707 40.707 41.266 -0.559 RESID 101 (L): H 8.716 8.716 7.743 0.973 RESID 102 (D): N 118.371 118.371 118.920 -0.549 RESID 102 (D): HA 4.251 4.251 4.336 -0.085 RESID 102 (D): CA 57.493 57.493 56.820 0.673 RESID 102 (D): CB 40.779 40.779 40.527 0.252 RESID 102 (D): H 8.343 8.343 8.249 0.094 RESID 103 (N): N 115.409 115.409 116.609 -1.200 RESID 103 (N): HA 4.133 4.133 4.640 -0.507 RESID 103 (N): CA 57.079 57.079 54.999 2.080 RESID 103 (N): CB 39.990 39.990 40.290 -0.300 RESID 103 (N): H 7.393 7.393 7.298 0.095 RESID 104 (V): N 119.972 119.972 122.478 -2.506 RESID 104 (V): HA 3.417 3.417 3.601 -0.184 RESID 104 (V): CA 66.949 66.949 67.377 -0.428 RESID 104 (V): CB 31.822 31.822 31.911 -0.089 RESID 104 (V): H 8.299 8.299 8.558 -0.259 RESID 105 (Q): N 118.449 118.449 117.686 0.763 RESID 105 (Q): HA 4.394 4.394 3.953 0.441 RESID 105 (Q): CA 59.020 59.020 58.757 0.263 RESID 105 (Q): CB 28.590 28.590 27.849 0.740 RESID 105 (Q): H 8.763 8.763 8.070 0.693 RESID 106 (V): N 118.643 118.643 119.630 -0.987 RESID 106 (V): HA 3.714 3.714 3.779 -0.065 RESID 106 (V): CA 66.408 66.408 66.295 0.113 RESID 106 (V): CB 31.697 31.697 31.376 0.321 RESID 106 (V): H 7.607 7.607 7.568 0.039 RESID 107 (V): N 120.205 120.205 120.404 -0.199 RESID 107 (V): HA 3.729 3.729 3.777 -0.048 RESID 107 (V): CA 66.373 66.373 65.242 1.131 RESID 107 (V): CB 31.318 31.318 31.569 -0.251 RESID 107 (V): H 7.329 7.329 7.437 -0.108 RESID 108 (L): N 123.706 123.706 120.329 3.377 RESID 108 (L): HA 4.023 4.023 4.254 -0.231 RESID 108 (L): CA 58.902 58.902 58.532 0.370 RESID 108 (L): CB 41.975 41.975 41.325 0.650 RESID 108 (L): H 8.742 8.742 8.529 0.213 RESID 109 (Q): N 119.622 119.622 119.003 0.619 RESID 109 (Q): HA 3.981 3.981 4.143 -0.162 RESID 109 (Q): CA 59.066 59.066 58.818 0.248 RESID 109 (Q): CB 28.267 28.267 28.766 -0.499 RESID 109 (Q): H 8.456 8.456 7.822 0.634 RESID 110 (Q): N 117.492 117.492 117.526 -0.034 RESID 110 (Q): HA 4.074 4.074 4.077 -0.003 RESID 110 (Q): CA 58.076 58.076 58.201 -0.125 RESID 110 (Q): CB 28.692 28.692 28.562 0.130 RESID 110 (Q): H 8.060 8.060 7.909 0.151 RESID 111 (T): N 112.944 112.944 113.520 -0.576 RESID 111 (T): HA 4.017 4.017 4.044 -0.027 RESID 111 (T): CA 65.020 65.020 64.887 0.133 RESID 111 (T): CB 69.543 69.543 69.352 0.191 RESID 111 (T): H 7.934 7.934 7.394 0.540 RESID 112 (Y): N 118.273 118.273 117.634 0.639 RESID 112 (Y): HA 4.697 4.697 4.642 0.055 RESID 112 (Y): CA 58.420 58.420 58.838 -0.418 RESID 112 (Y): CB 40.341 40.341 39.532 0.809 RESID 112 (Y): H 8.404 8.404 8.334 0.070 RESID 113 (G): N 109.593 109.593 105.439 4.154 RESID 113 (G): CA 46.009 46.009 45.085 0.924 RESID 113 (G): H 7.990 7.990 7.845 0.145 RESID 114 (S): N 113.965 113.965 115.436 -1.471 RESID 114 (S): HA 4.630 4.630 4.640 -0.010 RESID 114 (S): CA 57.356 57.356 57.032 0.324 RESID 114 (S): CB 64.543 64.543 63.790 0.753 RESID 114 (S): H 7.636 7.636 8.051 -0.415 RESID 115 (T): N 110.456 110.456 110.853 -0.397 RESID 115 (T): HA 4.406 4.406 4.560 -0.154 RESID 115 (T): CA 61.125 61.125 60.852 0.273 RESID 115 (T): CB 70.288 70.288 70.961 -0.673 RESID 115 (T): H 7.828 7.828 8.027 -0.199 RESID 116 (L): N 123.832 123.832 121.791 2.041 RESID 116 (L): HA 4.306 4.306 4.505 -0.199 RESID 116 (L): CA 54.883 54.883 53.788 1.095 RESID 116 (L): CB 42.795 42.795 43.234 -0.439 RESID 116 (L): H 8.741 8.741 8.412 0.329 RESID 117 (K): N 124.713 124.713 123.973 0.740 RESID 117 (K): HA 4.413 4.413 4.452 -0.039 RESID 117 (K): CA 55.551 55.551 55.750 -0.199 RESID 117 (K): CB 32.551 32.551 31.230 1.321 RESID 117 (K): H 8.479 8.479 8.452 0.027 RESID 118 (V): N 122.419 122.419 122.714 -0.295 RESID 118 (V): HA 4.242 4.242 4.651 -0.409 RESID 118 (V): CA 61.955 61.955 61.799 0.156 RESID 118 (V): CB 32.837 32.837 32.133 0.705 RESID 118 (V): H 8.268 8.268 8.491 -0.223 N HA C CA CB H RESID 25 (P): ----- 0.208 ----- 0.154 1.631 ----- RESID 26 (N): -0.922 -0.261 ----- 0.462 1.897 0.902 RESID 27 (L): -0.721 -0.258 ----- -0.698 0.035 -0.448 RESID 28 (A): -1.464 -0.321 ----- -0.424 1.505 0.223 RESID 29 (G): 0.849 ----- ----- 0.120 ----- -0.372 RESID 30 (A): 2.773 -0.470 ----- 1.592 -0.899 0.407 RESID 31 (V): -4.824 0.063 ----- -0.868 2.521 -0.203 RESID 32 (E): 3.340 -0.151 ----- 0.433 -1.419 0.858 RESID 33 (F): ----- 0.077 ----- -0.343 -0.654 ----- RESID 34 (S): -1.773 -0.094 ----- 0.115 -0.448 0.592 RESID 35 (D): 1.963 0.064 ----- 0.260 0.765 -1.213 RESID 36 (V): 3.581 -0.173 ----- 0.916 0.621 0.268 RESID 37 (K): 0.532 -0.126 ----- 1.016 0.724 0.471 RESID 38 (T): -1.311 -0.199 ----- 0.045 0.073 0.088 RESID 39 (L): 2.188 0.082 ----- 0.450 1.754 0.286 RESID 40 (L): -1.764 0.225 ----- 0.078 1.337 0.687 RESID 41 (K): -1.376 0.016 ----- 0.100 -0.930 0.184 RESID 42 (E): 5.461 -0.331 ----- 1.621 0.171 0.344 RESID 43 (W): 0.313 -1.519 ----- -1.190 -1.086 0.246 RESID 44 (I): -2.821 -0.953 ----- 1.875 1.136 0.089 RESID 45 (T): -3.764 -0.357 ----- 0.696 0.152 0.227 RESID 46 (T): -6.400 0.302 ----- -2.195 1.723 -0.548 RESID 47 (I): 4.284 0.064 ----- -2.191 -4.832 -0.022 RESID 48 (S): -0.880 -0.273 ----- 0.150 -0.366 -0.313 RESID 49 (D): -0.493 0.135 ----- -0.202 0.484 -0.626 RESID 50 (P): ----- -0.388 ----- -0.735 -0.580 ----- RESID 51 (M): -0.703 -0.059 ----- 0.404 -0.703 0.658 RESID 52 (E): ----- 0.067 ----- -0.242 0.368 ----- RESID 53 (E): -1.285 0.005 ----- 0.791 0.809 1.060 RESID 54 (D): -0.323 0.628 ----- 0.858 1.300 -0.122 RESID 55 (I): 0.959 -0.056 ----- 1.589 -0.179 0.178 RESID 56 (L): -2.868 0.031 ----- -0.341 0.690 -0.058 RESID 57 (Q): 3.049 0.089 ----- 1.460 -0.561 0.015 RESID 58 (V): 3.967 -0.237 ----- 1.548 -0.252 -0.370 RESID 59 (V): -0.369 -0.247 ----- 1.212 0.045 0.636 RESID 60 (R): 2.690 -0.025 ----- -0.064 0.223 0.415 RESID 61 (Y): -1.018 0.270 ----- -0.849 -0.171 0.379 RESID 62 (C): -2.559 -0.184 ----- -0.348 -0.708 -0.214 RESID 63 (T): 0.504 -0.164 ----- 0.910 -0.518 0.259 RESID 64 (D): 5.874 -0.105 ----- 0.807 -1.196 1.389 RESID 65 (L): -1.222 -0.059 ----- 0.301 -0.135 0.593 RESID 66 (I): -0.315 -0.403 ----- -0.020 -0.140 0.142 RESID 67 (E): 4.893 -0.040 ----- 0.683 0.052 0.641 RESID 68 (E): -0.295 -0.002 ----- -0.662 -0.681 -0.421 RESID 69 (K): 1.282 -0.488 ----- 0.359 0.334 0.357 RESID 70 (D): 4.345 0.172 ----- -2.260 -2.350 0.056 RESID 71 (L): -0.520 0.087 ----- -1.282 -0.966 -0.701 RESID 72 (E): 1.520 0.187 ----- 0.061 0.034 -0.016 RESID 73 (K): 1.327 -0.124 ----- 1.232 0.145 -0.194 RESID 74 (L): -5.780 -0.139 ----- -0.863 -0.307 0.078 RESID 75 (D): -1.020 -0.144 ----- -0.439 1.870 -0.094 RESID 76 (L): -3.640 -0.274 ----- 0.184 -0.060 0.130 RESID 77 (V): 1.294 0.121 ----- 0.239 0.332 0.101 RESID 78 (I): 1.556 -0.029 ----- -0.741 -1.200 -0.285 RESID 79 (K): -1.063 -0.096 ----- 1.470 1.078 0.546 RESID 80 (Y): -0.417 0.172 ----- 0.410 0.007 0.315 RESID 81 (M): -0.238 -0.304 ----- 1.622 1.402 -0.137 RESID 82 (K): -0.949 -0.719 ----- -0.006 0.816 0.477 RESID 83 (R): -1.730 -0.095 ----- -0.361 0.286 -0.443 RESID 84 (L): -4.136 -0.115 ----- -0.235 1.178 0.214 RESID 85 (M): -0.806 -0.021 ----- 0.961 -0.012 0.419 RESID 86 (Q): 0.255 0.208 ----- -1.171 -1.487 -0.669 RESID 87 (Q): 0.173 0.010 ----- -0.069 0.355 -0.293 RESID 88 (S): -3.276 0.191 ----- -1.529 -0.173 -0.095 RESID 89 (V): -0.283 0.123 ----- -1.455 -0.377 -0.303 RESID 90 (E): 0.955 -0.050 ----- -0.258 -0.510 0.308 RESID 91 (S): ----- 0.135 ----- -1.640 0.771 ----- RESID 92 (V): ----- 0.289 ----- -0.819 -0.657 ----- RESID 93 (W): 2.917 0.234 ----- -0.941 0.718 0.110 RESID 94 (N): 2.226 -0.067 ----- 0.300 0.217 -0.354 RESID 95 (M): -1.293 -0.017 ----- -0.228 -0.053 0.382 RESID 96 (A): 0.398 0.079 ----- 0.165 -0.557 0.144 RESID 97 (F): -1.394 -0.047 ----- 1.595 -0.904 0.414 RESID 98 (D): -1.319 0.173 ----- 0.090 -0.549 0.032 RESID 99 (F): -1.244 0.162 ----- -0.276 0.296 -0.186 RESID 100 (I): 3.490 -0.066 ----- 0.663 0.745 0.535 RESID 101 (L): -0.899 -0.057 ----- -0.041 -0.559 0.973 RESID 102 (D): -0.549 -0.085 ----- 0.673 0.252 0.094 RESID 103 (N): -1.200 -0.507 ----- 2.080 -0.300 0.095 RESID 104 (V): -2.506 -0.184 ----- -0.428 -0.089 -0.259 RESID 105 (Q): 0.763 0.441 ----- 0.263 0.740 0.693 RESID 106 (V): -0.987 -0.065 ----- 0.113 0.321 0.039 RESID 107 (V): -0.199 -0.048 ----- 1.131 -0.251 -0.108 RESID 108 (L): 3.377 -0.231 ----- 0.370 0.650 0.213 RESID 109 (Q): 0.619 -0.162 ----- 0.248 -0.499 0.634 RESID 110 (Q): -0.034 -0.003 ----- -0.125 0.130 0.151 RESID 111 (T): -0.576 -0.027 ----- 0.133 0.191 0.540 RESID 112 (Y): 0.639 0.055 ----- -0.418 0.809 0.070 RESID 113 (G): 4.154 ----- ----- 0.924 ----- 0.145 RESID 114 (S): -1.471 -0.010 ----- 0.324 0.753 -0.415 RESID 115 (T): -0.397 -0.154 ----- 0.273 -0.673 -0.199 RESID 116 (L): 2.041 -0.199 ----- 1.095 -0.439 0.329 RESID 117 (K): 0.740 -0.039 ----- -0.199 1.321 0.027 RESID 118 (V): -0.295 -0.409 ----- 0.156 0.705 -0.223 DATA CS_STAT_INFO N RMS: 2.355 ppm Count: 89 Average Difference: -0.044 +/- 2.368 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 97 Average Difference: 0.067 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.905 ppm Count: 95 Average Difference: -0.122 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 93 Average Difference: -0.062 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 89 Average Difference: -0.120 +/- 0.429 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 124.251 -0.943 RESID 24 (A): HA 4.544 4.544 4.721 -0.177 RESID 24 (A): CA 50.311 50.311 49.959 0.352 RESID 24 (A): CB 18.597 18.597 19.629 -1.032 RESID 24 (A): H 7.820 7.820 7.838 -0.018 RESID 25 (P): HA 4.638 4.638 4.369 0.269 RESID 25 (P): CA 63.251 63.251 62.886 0.365 RESID 25 (P): CB 31.862 31.862 30.459 1.403 RESID 26 (N): N 120.016 120.016 120.938 -0.922 RESID 26 (N): HA 5.227 5.227 5.548 -0.321 RESID 26 (N): CA 52.623 52.623 52.135 0.488 RESID 26 (N): CB 44.139 44.139 42.280 1.859 RESID 26 (N): H 9.079 9.079 8.125 0.954 RESID 27 (L): N 123.375 123.375 123.678 -0.303 RESID 27 (L): HA 4.237 4.237 4.501 -0.264 RESID 27 (L): CA 52.303 52.303 53.222 -0.919 RESID 27 (L): CB 42.817 42.817 42.910 -0.093 RESID 27 (L): H 8.098 8.098 8.432 -0.334 RESID 28 (A): N 126.889 126.889 129.557 -2.668 RESID 28 (A): HA 3.674 3.674 3.954 -0.280 RESID 28 (A): CA 52.381 52.381 52.629 -0.248 RESID 28 (A): CB 18.929 18.929 17.032 1.897 RESID 28 (A): H 9.215 9.215 9.027 0.188 RESID 29 (G): N 102.532 102.532 101.740 0.792 RESID 29 (G): CA 44.838 44.838 44.724 0.114 RESID 29 (G): H 7.943 7.943 8.316 -0.373 RESID 30 (A): N 125.002 125.002 122.172 2.830 RESID 30 (A): HA 4.251 4.251 4.697 -0.446 RESID 30 (A): CA 52.148 52.148 50.616 1.532 RESID 30 (A): CB 19.434 19.434 20.236 -0.802 RESID 30 (A): H 8.040 8.040 7.663 0.377 RESID 31 (V): N 119.492 119.492 124.828 -5.336 RESID 31 (V): HA 4.268 4.268 4.155 0.113 RESID 31 (V): CA 62.397 62.397 63.781 -1.383 RESID 31 (V): CB 34.958 34.958 32.504 2.454 RESID 31 (V): H 8.415 8.415 8.681 -0.266 RESID 32 (E): N 122.142 122.142 119.245 2.897 RESID 32 (E): HA 4.274 4.274 4.402 -0.128 RESID 32 (E): CA 56.196 56.196 55.979 0.217 RESID 32 (E): CB 29.339 29.339 30.300 -0.961 RESID 32 (E): H 8.757 8.757 8.074 0.683 RESID 33 (F): HA 4.255 4.255 4.151 0.104 RESID 33 (F): CA 61.336 61.336 62.122 -0.786 RESID 33 (F): CB 38.644 38.644 39.356 -0.712 RESID 34 (S): N 112.028 112.028 113.724 -1.696 RESID 34 (S): HA 3.652 3.652 3.689 -0.037 RESID 34 (S): CA 61.642 61.642 61.561 0.081 RESID 34 (S): CB 61.807 61.807 62.766 -0.959 RESID 34 (S): H 8.902 8.902 8.709 0.193 RESID 35 (D): N 121.321 121.321 119.924 1.397 RESID 35 (D): HA 4.498 4.498 4.418 0.080 RESID 35 (D): CA 56.560 56.560 56.524 0.036 RESID 35 (D): CB 41.227 41.227 40.498 0.729 RESID 35 (D): H 6.930 6.930 7.456 -0.526 RESID 36 (V): N 123.532 123.532 119.849 3.683 RESID 36 (V): HA 3.248 3.248 3.499 -0.251 RESID 36 (V): CA 67.358 67.358 66.109 1.249 RESID 36 (V): CB 32.092 32.092 31.561 0.531 RESID 36 (V): H 8.014 8.014 7.479 0.535 RESID 37 (K): N 118.036 118.036 117.637 0.399 RESID 37 (K): HA 3.467 3.467 3.607 -0.140 RESID 37 (K): CA 60.249 60.249 59.285 0.964 RESID 37 (K): CB 31.309 31.309 30.533 0.776 RESID 37 (K): H 8.384 8.384 7.891 0.493 RESID 38 (T): N 115.765 115.765 116.806 -1.041 RESID 38 (T): HA 3.872 3.872 4.084 -0.212 RESID 38 (T): CA 66.652 66.652 66.004 0.647 RESID 38 (T): CB 68.664 68.664 68.768 -0.104 RESID 38 (T): H 7.344 7.344 7.312 0.032 RESID 39 (L): N 123.362 123.362 121.722 1.640 RESID 39 (L): HA 4.347 4.347 4.339 0.008 RESID 39 (L): CA 58.257 58.257 57.610 0.647 RESID 39 (L): CB 43.306 43.306 41.777 1.529 RESID 39 (L): H 7.701 7.701 7.459 0.242 RESID 40 (L): N 118.128 118.128 119.730 -1.602 RESID 40 (L): HA 4.375 4.375 4.146 0.229 RESID 40 (L): CA 58.311 58.311 58.276 0.035 RESID 40 (L): CB 42.788 42.788 41.433 1.355 RESID 40 (L): H 8.434 8.434 7.949 0.485 RESID 41 (K): N 117.838 117.838 119.239 -1.401 RESID 41 (K): HA 3.862 3.862 3.842 0.020 RESID 41 (K): CA 59.896 59.896 59.897 -0.001 RESID 41 (K): CB 31.696 31.696 32.602 -0.906 RESID 41 (K): H 8.571 8.571 8.292 0.279 RESID 42 (E): N 122.248 122.248 117.496 4.752 RESID 42 (E): HA 3.891 3.891 4.217 -0.326 RESID 42 (E): CA 59.946 59.946 58.286 1.660 RESID 42 (E): CB 29.603 29.603 29.316 0.287 RESID 42 (E): H 8.276 8.276 7.797 0.479 RESID 43 (W): N 123.115 123.115 121.845 1.270 RESID 43 (W): HA 3.025 3.025 4.468 -1.443 RESID 43 (W): CA 58.805 58.805 60.608 -1.803 RESID 43 (W): CB 28.652 28.652 29.415 -0.763 RESID 43 (W): H 8.318 8.318 7.997 0.321 RESID 44 (I): N 112.941 112.941 113.974 -1.033 RESID 44 (I): HA 2.539 2.539 3.529 -0.990 RESID 44 (I): CA 62.441 62.441 61.096 1.345 RESID 44 (I): CB 38.393 38.393 37.985 0.408 RESID 44 (I): H 7.567 7.567 7.469 0.098 RESID 45 (T): N 106.451 106.451 113.208 -6.757 RESID 45 (T): HA 4.080 4.080 4.221 -0.141 RESID 45 (T): CA 63.681 63.681 64.400 -0.719 RESID 45 (T): CB 70.147 70.147 69.229 0.918 RESID 45 (T): H 7.653 7.653 7.694 -0.041 RESID 46 (T): N 110.600 110.600 116.095 -5.495 RESID 46 (T): HA 4.557 4.557 4.214 0.343 RESID 46 (T): CA 62.972 62.972 65.159 -2.187 RESID 46 (T): CB 71.039 71.039 69.264 1.775 RESID 46 (T): H 7.502 7.502 8.159 -0.657 RESID 47 (I): N 124.370 124.370 120.545 3.825 RESID 47 (I): HA 4.473 4.473 4.320 0.153 RESID 47 (I): CA 58.603 58.603 60.560 -1.957 RESID 47 (I): CB 36.501 36.501 40.426 -3.925 RESID 47 (I): H 7.533 7.533 7.398 0.135 RESID 48 (S): N 119.846 119.846 119.674 0.172 RESID 48 (S): HA 4.498 4.498 4.730 -0.232 RESID 48 (S): CA 59.280 59.280 58.489 0.791 RESID 48 (S): CB 63.813 63.813 64.442 -0.629 RESID 48 (S): H 8.423 8.423 8.660 -0.237 RESID 49 (D): N 119.475 119.475 120.808 -1.333 RESID 49 (D): HA 4.799 4.799 4.812 -0.013 RESID 49 (D): CA 50.804 50.804 51.093 -0.289 RESID 49 (D): CB 41.481 41.481 41.748 -0.267 RESID 49 (D): H 7.298 7.298 8.045 -0.747 RESID 50 (P): HA 4.168 4.168 4.423 -0.255 RESID 50 (P): CA 61.912 61.912 62.644 -0.732 RESID 50 (P): CB 31.747 31.747 31.992 -0.245 RESID 51 (M): N 121.983 121.983 120.504 1.479 RESID 51 (M): HA 4.492 4.492 4.590 -0.098 RESID 51 (M): CA 55.165 55.165 54.398 0.767 RESID 51 (M): CB 33.974 33.974 34.637 -0.663 RESID 51 (M): H 9.258 9.258 8.492 0.766 RESID 52 (E): HA 3.832 3.832 3.697 0.135 RESID 52 (E): CA 60.499 60.499 60.109 0.390 RESID 52 (E): CB 29.723 29.723 29.551 0.172 RESID 53 (E): N 116.755 116.755 118.837 -2.082 RESID 53 (E): HA 4.065 4.065 4.108 -0.043 RESID 53 (E): CA 60.171 60.171 59.728 0.443 RESID 53 (E): CB 29.644 29.644 29.164 0.480 RESID 53 (E): H 9.834 9.834 8.613 1.221 RESID 54 (D): N 117.972 117.972 118.682 -0.710 RESID 54 (D): HA 4.998 4.998 4.332 0.666 RESID 54 (D): CA 58.061 58.061 57.280 0.781 RESID 54 (D): CB 42.266 42.266 40.561 1.705 RESID 54 (D): H 7.348 7.348 8.399 -1.051 RESID 55 (I): N 122.004 122.004 119.762 2.242 RESID 55 (I): HA 3.935 3.935 4.057 -0.122 RESID 55 (I): CA 66.531 66.531 64.528 2.003 RESID 55 (I): CB 38.139 38.139 38.177 -0.038 RESID 55 (I): H 8.081 8.081 8.099 -0.018 RESID 56 (L): N 117.547 117.547 120.740 -3.193 RESID 56 (L): HA 4.150 4.150 4.193 -0.043 RESID 56 (L): CA 57.935 57.935 58.188 -0.253 RESID 56 (L): CB 40.977 40.977 41.659 -0.682 RESID 56 (L): H 8.770 8.770 7.771 0.999 RESID 57 (Q): N 119.917 119.917 117.578 2.339 RESID 57 (Q): HA 4.066 4.066 4.040 0.026 RESID 57 (Q): CA 60.371 60.371 58.977 1.394 RESID 57 (Q): CB 27.940 27.940 28.236 -0.296 RESID 57 (Q): H 7.734 7.734 7.905 -0.171 RESID 58 (V): N 122.347 122.347 118.308 4.039 RESID 58 (V): HA 3.615 3.615 3.854 -0.239 RESID 58 (V): CA 67.230 67.230 64.690 2.540 RESID 58 (V): CB 31.272 31.272 30.905 0.367 RESID 58 (V): H 7.727 7.727 7.473 0.254 RESID 59 (V): N 121.131 121.131 121.556 -0.425 RESID 59 (V): HA 3.406 3.406 3.697 -0.291 RESID 59 (V): CA 68.048 68.048 67.015 1.033 RESID 59 (V): CB 31.542 31.542 31.292 0.250 RESID 59 (V): H 8.341 8.341 7.729 0.612 RESID 60 (R): N 120.942 120.942 118.488 2.454 RESID 60 (R): HA 4.115 4.115 4.157 -0.042 RESID 60 (R): CA 58.413 58.413 58.546 -0.133 RESID 60 (R): CB 29.741 29.741 29.618 0.123 RESID 60 (R): H 8.457 8.457 7.816 0.641 RESID 61 (Y): N 120.718 120.718 121.543 -0.825 RESID 61 (Y): HA 4.566 4.566 4.316 0.250 RESID 61 (Y): CA 60.754 60.754 61.312 -0.558 RESID 61 (Y): CB 38.353 38.353 38.726 -0.373 RESID 61 (Y): H 7.833 7.833 7.455 0.378 RESID 62 (C): N 114.924 114.924 117.732 -2.808 RESID 62 (C): HA 3.673 3.673 3.938 -0.265 RESID 62 (C): CA 64.281 64.281 64.472 -0.191 RESID 62 (C): CB 27.717 27.717 28.176 -0.459 RESID 62 (C): H 8.079 8.079 8.403 -0.324 RESID 63 (T): N 114.103 114.103 113.585 0.518 RESID 63 (T): HA 3.852 3.852 3.995 -0.143 RESID 63 (T): CA 66.871 66.871 66.022 0.849 RESID 63 (T): CB 67.762 67.762 68.229 -0.467 RESID 63 (T): H 8.721 8.721 8.647 0.074 RESID 64 (D): N 126.664 126.664 121.052 5.612 RESID 64 (D): HA 4.421 4.421 4.522 -0.101 RESID 64 (D): CA 57.784 57.784 56.915 0.869 RESID 64 (D): CB 39.241 39.241 40.196 -0.954 RESID 64 (D): H 8.771 8.771 7.438 1.333 RESID 65 (L): N 119.722 119.722 120.979 -1.257 RESID 65 (L): HA 3.872 3.872 3.972 -0.100 RESID 65 (L): CA 58.251 58.251 57.849 0.403 RESID 65 (L): CB 41.490 41.490 41.483 0.007 RESID 65 (L): H 7.850 7.850 7.559 0.291 RESID 66 (I): N 119.189 119.189 119.606 -0.417 RESID 66 (I): HA 3.398 3.398 3.906 -0.508 RESID 66 (I): CA 66.198 66.198 65.669 0.529 RESID 66 (I): CB 37.730 37.730 37.965 -0.235 RESID 66 (I): H 7.636 7.636 7.348 0.288 RESID 67 (E): N 123.166 123.166 117.409 5.757 RESID 67 (E): HA 3.995 3.995 4.099 -0.104 RESID 67 (E): CA 59.595 59.595 58.312 1.283 RESID 67 (E): CB 29.183 29.183 29.072 0.112 RESID 67 (E): H 8.512 8.512 7.966 0.546 RESID 68 (E): N 116.524 116.524 117.122 -0.598 RESID 68 (E): HA 4.295 4.295 4.301 -0.006 RESID 68 (E): CA 55.778 55.778 56.504 -0.726 RESID 68 (E): CB 29.535 29.535 30.165 -0.630 RESID 68 (E): H 7.633 7.633 8.000 -0.367 RESID 69 (K): N 116.625 116.625 115.678 0.947 RESID 69 (K): HA 3.645 3.645 4.115 -0.470 RESID 69 (K): CA 57.369 57.369 57.038 0.331 RESID 69 (K): CB 29.800 29.800 29.457 0.343 RESID 69 (K): H 8.066 8.066 7.903 0.163 RESID 70 (D): N 122.727 122.727 118.787 3.940 RESID 70 (D): HA 5.040 5.040 4.875 0.165 RESID 70 (D): CA 51.396 51.396 53.710 -2.314 RESID 70 (D): CB 38.761 38.761 41.241 -2.480 RESID 70 (D): H 8.483 8.483 8.546 -0.063 RESID 71 (L): N 119.712 119.712 120.032 -0.320 RESID 71 (L): HA 3.881 3.881 3.869 0.012 RESID 71 (L): CA 56.512 56.512 57.398 -0.886 RESID 71 (L): CB 40.247 40.247 41.149 -0.902 RESID 71 (L): H 7.515 7.515 8.152 -0.637 RESID 72 (E): N 121.320 121.320 119.619 1.701 RESID 72 (E): HA 4.048 4.048 3.877 0.171 RESID 72 (E): CA 59.506 59.506 59.463 0.043 RESID 72 (E): CB 29.319 29.319 29.075 0.244 RESID 72 (E): H 8.561 8.561 8.544 0.017 RESID 73 (K): N 119.338 119.338 117.832 1.506 RESID 73 (K): HA 3.737 3.737 3.875 -0.138 RESID 73 (K): CA 59.508 59.508 58.043 1.465 RESID 73 (K): CB 32.369 32.369 32.086 0.283 RESID 73 (K): H 7.448 7.448 7.506 -0.058 RESID 74 (L): N 117.830 117.830 123.829 -5.999 RESID 74 (L): HA 3.880 3.880 4.027 -0.147 RESID 74 (L): CA 57.942 57.942 58.702 -0.760 RESID 74 (L): CB 41.496 41.496 41.802 -0.306 RESID 74 (L): H 7.516 7.516 7.461 0.055 RESID 75 (D): N 117.736 117.736 118.663 -0.927 RESID 75 (D): HA 4.242 4.242 4.426 -0.184 RESID 75 (D): CA 57.852 57.852 58.254 -0.402 RESID 75 (D): CB 42.323 42.323 40.620 1.703 RESID 75 (D): H 7.828 7.828 7.958 -0.130 RESID 76 (L): N 116.254 116.254 119.886 -3.632 RESID 76 (L): HA 3.910 3.910 4.162 -0.252 RESID 76 (L): CA 57.957 57.957 57.786 0.171 RESID 76 (L): CB 41.827 41.827 41.941 -0.114 RESID 76 (L): H 7.454 7.454 7.334 0.120 RESID 77 (V): N 120.653 120.653 119.622 1.031 RESID 77 (V): HA 3.964 3.964 3.789 0.175 RESID 77 (V): CA 66.879 66.879 67.376 -0.497 RESID 77 (V): CB 32.019 32.019 31.899 0.120 RESID 77 (V): H 8.626 8.626 8.534 0.092 RESID 78 (I): N 122.189 122.189 120.590 1.599 RESID 78 (I): HA 3.986 3.986 3.978 0.008 RESID 78 (I): CA 63.840 63.840 64.522 -0.682 RESID 78 (I): CB 35.672 35.672 37.002 -1.330 RESID 78 (I): H 8.755 8.755 8.736 0.019 RESID 79 (K): N 119.030 119.030 120.056 -1.026 RESID 79 (K): HA 3.881 3.881 3.970 -0.089 RESID 79 (K): CA 60.438 60.438 58.960 1.478 RESID 79 (K): CB 32.622 32.622 31.560 1.062 RESID 79 (K): H 8.413 8.413 7.847 0.566 RESID 80 (Y): N 121.226 121.226 121.633 -0.407 RESID 80 (Y): HA 4.308 4.308 4.139 0.169 RESID 80 (Y): CA 62.004 62.004 61.593 0.411 RESID 80 (Y): CB 39.011 39.011 39.037 -0.026 RESID 80 (Y): H 8.205 8.205 7.895 0.310 RESID 81 (M): N 116.428 116.428 116.718 -0.290 RESID 81 (M): HA 3.711 3.711 3.989 -0.278 RESID 81 (M): CA 60.733 60.733 59.110 1.623 RESID 81 (M): CB 33.894 33.894 32.467 1.427 RESID 81 (M): H 8.578 8.578 8.712 -0.134 RESID 82 (K): N 119.778 119.778 120.659 -0.881 RESID 82 (K): HA 2.693 2.693 3.381 -0.688 RESID 82 (K): CA 59.983 59.983 59.947 0.036 RESID 82 (K): CB 32.791 32.791 31.956 0.835 RESID 82 (K): H 8.594 8.594 8.081 0.513 RESID 83 (R): N 116.474 116.474 118.159 -1.685 RESID 83 (R): HA 3.854 3.854 3.951 -0.097 RESID 83 (R): CA 58.481 58.481 58.814 -0.333 RESID 83 (R): CB 29.602 29.602 29.308 0.294 RESID 83 (R): H 7.145 7.145 7.561 -0.416 RESID 84 (L): N 116.576 116.576 120.817 -4.241 RESID 84 (L): HA 3.828 3.828 3.917 -0.089 RESID 84 (L): CA 56.934 56.934 57.061 -0.127 RESID 84 (L): CB 43.039 43.039 41.913 1.126 RESID 84 (L): H 7.284 7.284 7.043 0.241 RESID 85 (M): N 115.841 115.841 115.242 0.599 RESID 85 (M): HA 3.756 3.756 3.699 0.057 RESID 85 (M): CA 59.260 59.260 58.320 0.940 RESID 85 (M): CB 32.487 32.487 32.522 -0.035 RESID 85 (M): H 8.683 8.683 8.075 0.608 RESID 86 (Q): N 114.640 114.640 114.432 0.208 RESID 86 (Q): HA 4.361 4.361 4.151 0.210 RESID 86 (Q): CA 56.857 56.857 57.609 -0.752 RESID 86 (Q): CB 27.630 27.630 29.448 -1.818 RESID 86 (Q): H 7.513 7.513 8.050 -0.537 RESID 87 (Q): N 117.352 117.352 116.524 0.828 RESID 87 (Q): HA 4.222 4.222 4.236 -0.014 RESID 87 (Q): CA 56.334 56.334 56.119 0.215 RESID 87 (Q): CB 29.139 29.139 29.049 0.090 RESID 87 (Q): H 7.277 7.277 7.613 -0.336 RESID 88 (S): N 113.778 113.778 114.412 -0.634 RESID 88 (S): HA 4.431 4.431 4.214 0.217 RESID 88 (S): CA 58.372 58.372 58.394 -0.022 RESID 88 (S): CB 63.525 63.525 64.032 -0.507 RESID 88 (S): H 7.482 7.482 7.447 0.035 RESID 89 (V): N 120.934 120.934 118.625 2.309 RESID 89 (V): HA 4.163 4.163 4.159 0.004 RESID 89 (V): CA 62.661 62.661 63.047 -0.386 RESID 89 (V): CB 31.972 31.972 32.359 -0.387 RESID 89 (V): H 8.188 8.188 8.632 -0.444 RESID 90 (E): N 120.714 120.714 120.434 0.280 RESID 90 (E): HA 4.441 4.441 4.500 -0.059 RESID 90 (E): CA 55.945 55.945 55.177 0.768 RESID 90 (E): CB 29.607 29.607 29.717 -0.110 RESID 90 (E): H 8.411 8.411 8.435 -0.024 RESID 91 (S): HA 4.451 4.451 4.425 0.026 RESID 91 (S): CA 59.681 59.681 60.999 -1.318 RESID 91 (S): CB 63.893 63.893 63.201 0.692 RESID 92 (V): HA 4.012 4.012 3.652 0.360 RESID 92 (V): CA 64.738 64.738 65.956 -1.218 RESID 92 (V): CB 31.013 31.013 31.630 -0.617 RESID 93 (W): N 121.614 121.614 118.830 2.784 RESID 93 (W): HA 4.499 4.499 4.241 0.258 RESID 93 (W): CA 59.676 59.676 61.080 -1.404 RESID 93 (W): CB 29.857 29.857 29.166 0.691 RESID 93 (W): H 7.551 7.551 7.952 -0.401 RESID 94 (N): N 119.013 119.013 116.822 2.191 RESID 94 (N): HA 4.395 4.395 4.422 -0.027 RESID 94 (N): CA 57.238 57.238 56.440 0.798 RESID 94 (N): CB 38.747 38.747 38.270 0.477 RESID 94 (N): H 7.794 7.794 8.102 -0.308 RESID 95 (M): N 117.158 117.158 118.690 -1.532 RESID 95 (M): HA 4.346 4.346 4.342 0.004 RESID 95 (M): CA 58.445 58.445 58.537 -0.092 RESID 95 (M): CB 32.436 32.436 32.484 -0.049 RESID 95 (M): H 7.751 7.751 7.427 0.324 RESID 96 (A): N 123.406 123.406 123.268 0.138 RESID 96 (A): HA 4.207 4.207 4.139 0.068 RESID 96 (A): CA 55.445 55.445 55.330 0.115 RESID 96 (A): CB 17.505 17.505 18.126 -0.621 RESID 96 (A): H 7.920 7.920 7.856 0.063 RESID 97 (F): N 117.830 117.830 119.014 -1.184 RESID 97 (F): HA 4.204 4.204 4.292 -0.088 RESID 97 (F): CA 62.853 62.853 61.121 1.732 RESID 97 (F): CB 38.147 38.147 39.045 -0.898 RESID 97 (F): H 8.431 8.431 8.106 0.325 RESID 98 (D): N 118.570 118.570 119.721 -1.151 RESID 98 (D): HA 4.248 4.248 4.115 0.133 RESID 98 (D): CA 57.702 57.702 57.676 0.026 RESID 98 (D): CB 40.400 40.400 40.827 -0.427 RESID 98 (D): H 7.805 7.805 7.865 -0.060 RESID 99 (F): N 119.874 119.874 120.766 -0.892 RESID 99 (F): HA 4.294 4.294 4.173 0.121 RESID 99 (F): CA 61.183 61.183 61.584 -0.401 RESID 99 (F): CB 39.482 39.482 39.320 0.162 RESID 99 (F): H 7.920 7.920 8.128 -0.208 RESID 100 (I): N 122.589 122.589 119.289 3.300 RESID 100 (I): HA 3.403 3.403 3.498 -0.095 RESID 100 (I): CA 66.097 66.097 65.424 0.673 RESID 100 (I): CB 38.692 38.692 38.010 0.682 RESID 100 (I): H 8.573 8.573 7.947 0.626 RESID 101 (L): N 119.531 119.531 120.611 -1.080 RESID 101 (L): HA 3.714 3.714 3.785 -0.071 RESID 101 (L): CA 57.998 57.998 57.901 0.097 RESID 101 (L): CB 40.707 40.707 41.320 -0.613 RESID 101 (L): H 8.716 8.716 7.607 1.109 RESID 102 (D): N 118.371 118.371 119.420 -1.049 RESID 102 (D): HA 4.251 4.251 4.337 -0.086 RESID 102 (D): CA 57.493 57.493 56.937 0.556 RESID 102 (D): CB 40.779 40.779 40.683 0.096 RESID 102 (D): H 8.343 8.343 8.390 -0.047 RESID 103 (N): N 115.409 115.409 115.761 -0.352 RESID 103 (N): HA 4.133 4.133 4.621 -0.488 RESID 103 (N): CA 57.079 57.079 55.283 1.796 RESID 103 (N): CB 39.990 39.990 40.013 -0.023 RESID 103 (N): H 7.393 7.393 7.267 0.126 RESID 104 (V): N 119.972 119.972 122.189 -2.217 RESID 104 (V): HA 3.417 3.417 3.691 -0.274 RESID 104 (V): CA 66.949 66.949 67.017 -0.068 RESID 104 (V): CB 31.822 31.822 31.824 -0.002 RESID 104 (V): H 8.299 8.299 8.572 -0.273 RESID 105 (Q): N 118.449 118.449 118.094 0.355 RESID 105 (Q): HA 4.394 4.394 3.936 0.458 RESID 105 (Q): CA 59.020 59.020 58.820 0.200 RESID 105 (Q): CB 28.590 28.590 27.926 0.664 RESID 105 (Q): H 8.763 8.763 8.001 0.762 RESID 106 (V): N 118.643 118.643 119.619 -0.976 RESID 106 (V): HA 3.714 3.714 3.764 -0.050 RESID 106 (V): CA 66.408 66.408 66.326 0.082 RESID 106 (V): CB 31.697 31.697 31.381 0.316 RESID 106 (V): H 7.607 7.607 7.614 -0.007 RESID 107 (V): N 120.205 120.205 119.637 0.568 RESID 107 (V): HA 3.729 3.729 3.692 0.037 RESID 107 (V): CA 66.373 66.373 65.795 0.578 RESID 107 (V): CB 31.318 31.318 31.872 -0.554 RESID 107 (V): H 7.329 7.329 7.322 0.007 RESID 108 (L): N 123.706 123.706 118.966 4.740 RESID 108 (L): HA 4.023 4.023 4.267 -0.244 RESID 108 (L): CA 58.902 58.902 57.812 1.090 RESID 108 (L): CB 41.975 41.975 41.774 0.201 RESID 108 (L): H 8.742 8.742 8.188 0.554 RESID 109 (Q): N 119.622 119.622 119.010 0.612 RESID 109 (Q): HA 3.981 3.981 4.135 -0.154 RESID 109 (Q): CA 59.066 59.066 58.817 0.249 RESID 109 (Q): CB 28.267 28.267 28.743 -0.476 RESID 109 (Q): H 8.456 8.456 7.834 0.622 RESID 110 (Q): N 117.492 117.492 117.503 -0.011 RESID 110 (Q): HA 4.074 4.074 4.067 0.007 RESID 110 (Q): CA 58.076 58.076 58.195 -0.119 RESID 110 (Q): CB 28.692 28.692 28.560 0.132 RESID 110 (Q): H 8.060 8.060 7.890 0.170 RESID 111 (T): N 112.944 112.944 114.238 -1.294 RESID 111 (T): HA 4.017 4.017 4.050 -0.033 RESID 111 (T): CA 65.020 65.020 64.742 0.278 RESID 111 (T): CB 69.543 69.543 69.271 0.272 RESID 111 (T): H 7.934 7.934 7.424 0.510 RESID 112 (Y): N 118.273 118.273 117.448 0.825 RESID 112 (Y): HA 4.697 4.697 4.510 0.187 RESID 112 (Y): CA 58.420 58.420 58.177 0.243 RESID 112 (Y): CB 40.341 40.341 40.209 0.132 RESID 112 (Y): H 8.404 8.404 8.012 0.392 RESID 113 (G): N 109.593 109.593 105.228 4.365 RESID 113 (G): CA 46.009 46.009 45.078 0.931 RESID 113 (G): H 7.990 7.990 7.874 0.116 RESID 114 (S): N 113.965 113.965 115.162 -1.197 RESID 114 (S): HA 4.630 4.630 4.632 -0.002 RESID 114 (S): CA 57.356 57.356 57.321 0.035 RESID 114 (S): CB 64.543 64.543 64.065 0.478 RESID 114 (S): H 7.636 7.636 7.988 -0.352 RESID 115 (T): N 110.456 110.456 110.199 0.257 RESID 115 (T): HA 4.406 4.406 4.622 -0.216 RESID 115 (T): CA 61.125 61.125 60.366 0.759 RESID 115 (T): CB 70.288 70.288 71.131 -0.843 RESID 115 (T): H 7.828 7.828 7.878 -0.050 RESID 116 (L): N 123.832 123.832 121.526 2.306 RESID 116 (L): HA 4.306 4.306 4.575 -0.269 RESID 116 (L): CA 54.883 54.883 54.334 0.549 RESID 116 (L): CB 42.795 42.795 44.420 -1.625 RESID 116 (L): H 8.741 8.741 8.513 0.228 RESID 117 (K): N 124.713 124.713 124.046 0.667 RESID 117 (K): HA 4.413 4.413 4.401 0.012 RESID 117 (K): CA 55.551 55.551 56.038 -0.487 RESID 117 (K): CB 32.551 32.551 31.141 1.410 RESID 117 (K): H 8.479 8.479 8.591 -0.112 RESID 118 (V): N 122.419 122.419 122.009 0.410 RESID 118 (V): HA 4.242 4.242 4.628 -0.386 RESID 118 (V): CA 61.955 61.955 61.496 0.459 RESID 118 (V): CB 32.837 32.837 32.453 0.384 RESID 118 (V): H 8.268 8.268 8.380 -0.112 N HA C CA CB H RESID 25 (P): ----- 0.269 ----- 0.365 1.403 ----- RESID 26 (N): -0.922 -0.321 ----- 0.488 1.859 0.954 RESID 27 (L): -0.303 -0.264 ----- -0.919 -0.093 -0.334 RESID 28 (A): -2.668 -0.280 ----- -0.248 1.897 0.188 RESID 29 (G): 0.792 ----- ----- 0.114 ----- -0.373 RESID 30 (A): 2.830 -0.446 ----- 1.532 -0.802 0.377 RESID 31 (V): -5.336 0.113 ----- -1.383 2.454 -0.266 RESID 32 (E): 2.897 -0.128 ----- 0.217 -0.961 0.683 RESID 33 (F): ----- 0.104 ----- -0.786 -0.712 ----- RESID 34 (S): -1.696 -0.037 ----- 0.081 -0.959 0.193 RESID 35 (D): 1.397 0.080 ----- 0.036 0.729 -0.526 RESID 36 (V): 3.683 -0.251 ----- 1.249 0.531 0.535 RESID 37 (K): 0.399 -0.140 ----- 0.964 0.776 0.493 RESID 38 (T): -1.041 -0.212 ----- 0.647 -0.104 0.032 RESID 39 (L): 1.640 0.008 ----- 0.647 1.529 0.242 RESID 40 (L): -1.602 0.229 ----- 0.035 1.355 0.485 RESID 41 (K): -1.401 0.020 ----- -0.001 -0.906 0.279 RESID 42 (E): 4.752 -0.326 ----- 1.660 0.287 0.479 RESID 43 (W): 1.270 -1.443 ----- -1.803 -0.763 0.321 RESID 44 (I): -1.033 -0.990 ----- 1.345 0.408 0.098 RESID 45 (T): -6.757 -0.141 ----- -0.719 0.918 -0.041 RESID 46 (T): -5.495 0.343 ----- -2.187 1.775 -0.657 RESID 47 (I): 3.825 0.153 ----- -1.957 -3.925 0.135 RESID 48 (S): 0.172 -0.232 ----- 0.791 -0.629 -0.237 RESID 49 (D): -1.333 -0.013 ----- -0.289 -0.267 -0.747 RESID 50 (P): ----- -0.255 ----- -0.732 -0.245 ----- RESID 51 (M): 1.479 -0.098 ----- 0.767 -0.663 0.766 RESID 52 (E): ----- 0.135 ----- 0.390 0.172 ----- RESID 53 (E): -2.082 -0.043 ----- 0.443 0.480 1.221 RESID 54 (D): -0.710 0.666 ----- 0.781 1.705 -1.051 RESID 55 (I): 2.242 -0.122 ----- 2.003 -0.038 -0.018 RESID 56 (L): -3.193 -0.043 ----- -0.253 -0.682 0.999 RESID 57 (Q): 2.339 0.026 ----- 1.394 -0.296 -0.171 RESID 58 (V): 4.039 -0.239 ----- 2.540 0.367 0.254 RESID 59 (V): -0.425 -0.291 ----- 1.033 0.250 0.612 RESID 60 (R): 2.454 -0.042 ----- -0.133 0.123 0.641 RESID 61 (Y): -0.825 0.250 ----- -0.558 -0.373 0.378 RESID 62 (C): -2.808 -0.265 ----- -0.191 -0.459 -0.324 RESID 63 (T): 0.518 -0.143 ----- 0.849 -0.467 0.074 RESID 64 (D): 5.612 -0.101 ----- 0.869 -0.954 1.333 RESID 65 (L): -1.257 -0.100 ----- 0.403 0.007 0.291 RESID 66 (I): -0.417 -0.508 ----- 0.529 -0.235 0.288 RESID 67 (E): 5.757 -0.104 ----- 1.283 0.112 0.546 RESID 68 (E): -0.598 -0.006 ----- -0.726 -0.630 -0.367 RESID 69 (K): 0.947 -0.470 ----- 0.331 0.343 0.163 RESID 70 (D): 3.940 0.165 ----- -2.314 -2.480 -0.063 RESID 71 (L): -0.320 0.012 ----- -0.886 -0.902 -0.637 RESID 72 (E): 1.701 0.171 ----- 0.043 0.244 0.017 RESID 73 (K): 1.506 -0.138 ----- 1.465 0.283 -0.058 RESID 74 (L): -5.999 -0.147 ----- -0.760 -0.306 0.055 RESID 75 (D): -0.927 -0.184 ----- -0.402 1.703 -0.130 RESID 76 (L): -3.632 -0.252 ----- 0.171 -0.114 0.120 RESID 77 (V): 1.031 0.175 ----- -0.497 0.120 0.092 RESID 78 (I): 1.599 0.008 ----- -0.682 -1.330 0.019 RESID 79 (K): -1.026 -0.089 ----- 1.478 1.062 0.566 RESID 80 (Y): -0.407 0.169 ----- 0.411 -0.026 0.310 RESID 81 (M): -0.290 -0.278 ----- 1.623 1.427 -0.134 RESID 82 (K): -0.881 -0.688 ----- 0.036 0.835 0.513 RESID 83 (R): -1.685 -0.097 ----- -0.333 0.294 -0.416 RESID 84 (L): -4.241 -0.089 ----- -0.127 1.126 0.241 RESID 85 (M): 0.599 0.057 ----- 0.940 -0.035 0.608 RESID 86 (Q): 0.208 0.210 ----- -0.752 -1.818 -0.537 RESID 87 (Q): 0.828 -0.014 ----- 0.215 0.090 -0.336 RESID 88 (S): -0.634 0.217 ----- -0.022 -0.507 0.035 RESID 89 (V): 2.309 0.004 ----- -0.386 -0.387 -0.444 RESID 90 (E): 0.280 -0.059 ----- 0.768 -0.110 -0.024 RESID 91 (S): ----- 0.026 ----- -1.318 0.692 ----- RESID 92 (V): ----- 0.360 ----- -1.218 -0.617 ----- RESID 93 (W): 2.784 0.258 ----- -1.404 0.691 -0.401 RESID 94 (N): 2.191 -0.027 ----- 0.798 0.477 -0.308 RESID 95 (M): -1.532 0.004 ----- -0.092 -0.049 0.324 RESID 96 (A): 0.138 0.068 ----- 0.115 -0.621 0.063 RESID 97 (F): -1.184 -0.088 ----- 1.732 -0.898 0.325 RESID 98 (D): -1.151 0.133 ----- 0.026 -0.427 -0.060 RESID 99 (F): -0.892 0.121 ----- -0.401 0.162 -0.208 RESID 100 (I): 3.300 -0.095 ----- 0.673 0.682 0.626 RESID 101 (L): -1.080 -0.071 ----- 0.097 -0.613 1.109 RESID 102 (D): -1.049 -0.086 ----- 0.556 0.096 -0.047 RESID 103 (N): -0.352 -0.488 ----- 1.796 -0.023 0.126 RESID 104 (V): -2.217 -0.274 ----- -0.068 -0.002 -0.273 RESID 105 (Q): 0.355 0.458 ----- 0.200 0.664 0.762 RESID 106 (V): -0.976 -0.050 ----- 0.082 0.316 -0.007 RESID 107 (V): 0.568 0.037 ----- 0.578 -0.554 0.007 RESID 108 (L): 4.740 -0.244 ----- 1.090 0.201 0.554 RESID 109 (Q): 0.612 -0.154 ----- 0.249 -0.476 0.622 RESID 110 (Q): -0.011 0.007 ----- -0.119 0.132 0.170 RESID 111 (T): -1.294 -0.033 ----- 0.278 0.272 0.510 RESID 112 (Y): 0.825 0.187 ----- 0.243 0.132 0.392 RESID 113 (G): 4.365 ----- ----- 0.931 ----- 0.116 RESID 114 (S): -1.197 -0.002 ----- 0.035 0.478 -0.352 RESID 115 (T): 0.257 -0.216 ----- 0.759 -0.843 -0.050 RESID 116 (L): 2.306 -0.269 ----- 0.549 -1.625 0.228 RESID 117 (K): 0.667 0.012 ----- -0.487 1.410 -0.112 RESID 118 (V): 0.410 -0.386 ----- 0.459 0.384 -0.112 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 89 Average Difference: -0.121 +/- 2.427 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 97 Average Difference: 0.067 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 95 Average Difference: -0.183 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 93 Average Difference: -0.027 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 89 Average Difference: -0.132 +/- 0.442 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 124.000 -0.692 RESID 24 (A): HA 4.544 4.544 5.324 -0.780 RESID 24 (A): CA 50.311 50.311 49.368 0.943 RESID 24 (A): CB 18.597 18.597 19.951 -1.354 RESID 24 (A): H 7.820 7.820 8.075 -0.255 RESID 25 (P): HA 4.638 4.638 4.374 0.264 RESID 25 (P): CA 63.251 63.251 62.820 0.431 RESID 25 (P): CB 31.862 31.862 30.036 1.826 RESID 26 (N): N 120.016 120.016 120.404 -0.388 RESID 26 (N): HA 5.227 5.227 5.542 -0.315 RESID 26 (N): CA 52.623 52.623 52.149 0.474 RESID 26 (N): CB 44.139 44.139 42.083 2.056 RESID 26 (N): H 9.079 9.079 8.188 0.891 RESID 27 (L): N 123.375 123.375 124.158 -0.783 RESID 27 (L): HA 4.237 4.237 4.539 -0.302 RESID 27 (L): CA 52.303 52.303 53.679 -1.377 RESID 27 (L): CB 42.817 42.817 43.186 -0.369 RESID 27 (L): H 8.098 8.098 8.631 -0.533 RESID 28 (A): N 126.889 126.889 127.592 -0.703 RESID 28 (A): HA 3.674 3.674 3.966 -0.292 RESID 28 (A): CA 52.381 52.381 52.671 -0.290 RESID 28 (A): CB 18.929 18.929 17.018 1.911 RESID 28 (A): H 9.215 9.215 9.025 0.190 RESID 29 (G): N 102.532 102.532 101.910 0.622 RESID 29 (G): CA 44.838 44.838 44.759 0.079 RESID 29 (G): H 7.943 7.943 8.348 -0.405 RESID 30 (A): N 125.002 125.002 121.788 3.214 RESID 30 (A): HA 4.251 4.251 4.726 -0.475 RESID 30 (A): CA 52.148 52.148 50.746 1.402 RESID 30 (A): CB 19.434 19.434 20.492 -1.058 RESID 30 (A): H 8.040 8.040 7.514 0.526 RESID 31 (V): N 119.492 119.492 124.739 -5.247 RESID 31 (V): HA 4.268 4.268 4.096 0.172 RESID 31 (V): CA 62.397 62.397 63.557 -1.160 RESID 31 (V): CB 34.958 34.958 32.776 2.182 RESID 31 (V): H 8.415 8.415 8.662 -0.247 RESID 32 (E): N 122.142 122.142 119.410 2.732 RESID 32 (E): HA 4.274 4.274 4.272 0.002 RESID 32 (E): CA 56.196 56.196 56.538 -0.342 RESID 32 (E): CB 29.339 29.339 30.236 -0.897 RESID 32 (E): H 8.757 8.757 8.112 0.645 RESID 33 (F): HA 4.255 4.255 4.157 0.098 RESID 33 (F): CA 61.336 61.336 61.587 -0.251 RESID 33 (F): CB 38.644 38.644 39.193 -0.549 RESID 34 (S): N 112.028 112.028 112.747 -0.719 RESID 34 (S): HA 3.652 3.652 3.726 -0.074 RESID 34 (S): CA 61.642 61.642 61.370 0.272 RESID 34 (S): CB 61.807 61.807 62.227 -0.420 RESID 34 (S): H 8.902 8.902 8.446 0.456 RESID 35 (D): N 121.321 121.321 120.461 0.860 RESID 35 (D): HA 4.498 4.498 4.427 0.071 RESID 35 (D): CA 56.560 56.560 56.411 0.149 RESID 35 (D): CB 41.227 41.227 40.558 0.669 RESID 35 (D): H 6.930 6.930 7.453 -0.523 RESID 36 (V): N 123.532 123.532 119.883 3.649 RESID 36 (V): HA 3.248 3.248 3.474 -0.226 RESID 36 (V): CA 67.358 67.358 66.511 0.847 RESID 36 (V): CB 32.092 32.092 31.811 0.281 RESID 36 (V): H 8.014 8.014 7.460 0.554 RESID 37 (K): N 118.036 118.036 118.028 0.008 RESID 37 (K): HA 3.467 3.467 3.578 -0.111 RESID 37 (K): CA 60.249 60.249 59.366 0.883 RESID 37 (K): CB 31.309 31.309 30.454 0.855 RESID 37 (K): H 8.384 8.384 7.745 0.639 RESID 38 (T): N 115.765 115.765 117.035 -1.270 RESID 38 (T): HA 3.872 3.872 4.030 -0.158 RESID 38 (T): CA 66.652 66.652 66.222 0.430 RESID 38 (T): CB 68.664 68.664 68.677 -0.013 RESID 38 (T): H 7.344 7.344 7.319 0.025 RESID 39 (L): N 123.362 123.362 121.527 1.835 RESID 39 (L): HA 4.347 4.347 4.332 0.015 RESID 39 (L): CA 58.257 58.257 57.587 0.670 RESID 39 (L): CB 43.306 43.306 41.707 1.599 RESID 39 (L): H 7.701 7.701 7.454 0.247 RESID 40 (L): N 118.128 118.128 119.737 -1.609 RESID 40 (L): HA 4.375 4.375 4.159 0.216 RESID 40 (L): CA 58.311 58.311 58.251 0.060 RESID 40 (L): CB 42.788 42.788 41.453 1.335 RESID 40 (L): H 8.434 8.434 7.649 0.785 RESID 41 (K): N 117.838 117.838 119.345 -1.507 RESID 41 (K): HA 3.862 3.862 3.845 0.017 RESID 41 (K): CA 59.896 59.896 59.920 -0.024 RESID 41 (K): CB 31.696 31.696 32.617 -0.921 RESID 41 (K): H 8.571 8.571 8.471 0.100 RESID 42 (E): N 122.248 122.248 117.328 4.920 RESID 42 (E): HA 3.891 3.891 4.218 -0.327 RESID 42 (E): CA 59.946 59.946 58.260 1.686 RESID 42 (E): CB 29.603 29.603 29.379 0.224 RESID 42 (E): H 8.276 8.276 7.856 0.420 RESID 43 (W): N 123.115 123.115 121.901 1.214 RESID 43 (W): HA 3.025 3.025 4.467 -1.442 RESID 43 (W): CA 58.805 58.805 60.648 -1.843 RESID 43 (W): CB 28.652 28.652 29.439 -0.787 RESID 43 (W): H 8.318 8.318 8.082 0.236 RESID 44 (I): N 112.941 112.941 113.838 -0.897 RESID 44 (I): HA 2.539 2.539 3.411 -0.872 RESID 44 (I): CA 62.441 62.441 61.058 1.383 RESID 44 (I): CB 38.393 38.393 37.920 0.473 RESID 44 (I): H 7.567 7.567 7.506 0.061 RESID 45 (T): N 106.451 106.451 113.044 -6.593 RESID 45 (T): HA 4.080 4.080 4.232 -0.152 RESID 45 (T): CA 63.681 63.681 64.010 -0.329 RESID 45 (T): CB 70.147 70.147 69.278 0.869 RESID 45 (T): H 7.653 7.653 7.581 0.072 RESID 46 (T): N 110.600 110.600 116.051 -5.451 RESID 46 (T): HA 4.557 4.557 4.234 0.323 RESID 46 (T): CA 62.972 62.972 64.705 -1.733 RESID 46 (T): CB 71.039 71.039 69.169 1.870 RESID 46 (T): H 7.502 7.502 8.188 -0.686 RESID 47 (I): N 124.370 124.370 121.391 2.979 RESID 47 (I): HA 4.473 4.473 4.338 0.135 RESID 47 (I): CA 58.603 58.603 60.261 -1.658 RESID 47 (I): CB 36.501 36.501 40.902 -4.401 RESID 47 (I): H 7.533 7.533 7.303 0.230 RESID 48 (S): N 119.846 119.846 121.781 -1.935 RESID 48 (S): HA 4.498 4.498 4.755 -0.257 RESID 48 (S): CA 59.280 59.280 59.403 -0.123 RESID 48 (S): CB 63.813 63.813 64.370 -0.557 RESID 48 (S): H 8.423 8.423 8.669 -0.246 RESID 49 (D): N 119.475 119.475 122.958 -3.483 RESID 49 (D): HA 4.799 4.799 4.740 0.059 RESID 49 (D): CA 50.804 50.804 50.687 0.117 RESID 49 (D): CB 41.481 41.481 41.661 -0.180 RESID 49 (D): H 7.298 7.298 8.059 -0.761 RESID 50 (P): HA 4.168 4.168 4.496 -0.328 RESID 50 (P): CA 61.912 61.912 62.694 -0.782 RESID 50 (P): CB 31.747 31.747 32.191 -0.444 RESID 51 (M): N 121.983 121.983 122.022 -0.039 RESID 51 (M): HA 4.492 4.492 4.600 -0.108 RESID 51 (M): CA 55.165 55.165 54.392 0.773 RESID 51 (M): CB 33.974 33.974 35.289 -1.315 RESID 51 (M): H 9.258 9.258 8.568 0.690 RESID 52 (E): HA 3.832 3.832 3.696 0.136 RESID 52 (E): CA 60.499 60.499 60.434 0.066 RESID 52 (E): CB 29.723 29.723 29.090 0.633 RESID 53 (E): N 116.755 116.755 118.657 -1.902 RESID 53 (E): HA 4.065 4.065 4.050 0.015 RESID 53 (E): CA 60.171 60.171 59.611 0.560 RESID 53 (E): CB 29.644 29.644 28.629 1.015 RESID 53 (E): H 9.834 9.834 8.751 1.083 RESID 54 (D): N 117.972 117.972 119.146 -1.174 RESID 54 (D): HA 4.998 4.998 4.312 0.686 RESID 54 (D): CA 58.061 58.061 57.013 1.048 RESID 54 (D): CB 42.266 42.266 40.348 1.918 RESID 54 (D): H 7.348 7.348 8.371 -1.023 RESID 55 (I): N 122.004 122.004 120.078 1.926 RESID 55 (I): HA 3.935 3.935 3.951 -0.016 RESID 55 (I): CA 66.531 66.531 64.613 1.918 RESID 55 (I): CB 38.139 38.139 38.103 0.036 RESID 55 (I): H 8.081 8.081 8.023 0.058 RESID 56 (L): N 117.547 117.547 120.584 -3.037 RESID 56 (L): HA 4.150 4.150 4.177 -0.027 RESID 56 (L): CA 57.935 57.935 58.023 -0.088 RESID 56 (L): CB 40.977 40.977 41.643 -0.666 RESID 56 (L): H 8.770 8.770 8.223 0.547 RESID 57 (Q): N 119.917 119.917 117.367 2.550 RESID 57 (Q): HA 4.066 4.066 4.024 0.042 RESID 57 (Q): CA 60.371 60.371 58.984 1.387 RESID 57 (Q): CB 27.940 27.940 28.203 -0.262 RESID 57 (Q): H 7.734 7.734 7.882 -0.148 RESID 58 (V): N 122.347 122.347 118.337 4.010 RESID 58 (V): HA 3.615 3.615 3.860 -0.245 RESID 58 (V): CA 67.230 67.230 64.996 2.234 RESID 58 (V): CB 31.272 31.272 30.800 0.472 RESID 58 (V): H 7.727 7.727 7.438 0.289 RESID 59 (V): N 121.131 121.131 121.626 -0.495 RESID 59 (V): HA 3.406 3.406 3.715 -0.309 RESID 59 (V): CA 68.048 68.048 66.434 1.614 RESID 59 (V): CB 31.542 31.542 30.880 0.662 RESID 59 (V): H 8.341 8.341 7.772 0.569 RESID 60 (R): N 120.942 120.942 118.015 2.927 RESID 60 (R): HA 4.115 4.115 4.148 -0.033 RESID 60 (R): CA 58.413 58.413 58.385 0.028 RESID 60 (R): CB 29.741 29.741 29.535 0.206 RESID 60 (R): H 8.457 8.457 7.839 0.618 RESID 61 (Y): N 120.718 120.718 121.702 -0.984 RESID 61 (Y): HA 4.566 4.566 4.328 0.238 RESID 61 (Y): CA 60.754 60.754 61.555 -0.801 RESID 61 (Y): CB 38.353 38.353 38.567 -0.214 RESID 61 (Y): H 7.833 7.833 7.483 0.350 RESID 62 (C): N 114.924 114.924 117.484 -2.560 RESID 62 (C): HA 3.673 3.673 3.965 -0.292 RESID 62 (C): CA 64.281 64.281 63.717 0.564 RESID 62 (C): CB 27.717 27.717 28.117 -0.400 RESID 62 (C): H 8.079 8.079 8.561 -0.482 RESID 63 (T): N 114.103 114.103 113.601 0.502 RESID 63 (T): HA 3.852 3.852 3.986 -0.134 RESID 63 (T): CA 66.871 66.871 66.278 0.593 RESID 63 (T): CB 67.762 67.762 68.125 -0.363 RESID 63 (T): H 8.721 8.721 8.487 0.234 RESID 64 (D): N 126.664 126.664 121.882 4.782 RESID 64 (D): HA 4.421 4.421 4.564 -0.143 RESID 64 (D): CA 57.784 57.784 56.802 0.982 RESID 64 (D): CB 39.241 39.241 40.135 -0.894 RESID 64 (D): H 8.771 8.771 7.380 1.391 RESID 65 (L): N 119.722 119.722 121.018 -1.296 RESID 65 (L): HA 3.872 3.872 3.943 -0.071 RESID 65 (L): CA 58.251 58.251 57.824 0.427 RESID 65 (L): CB 41.490 41.490 41.624 -0.134 RESID 65 (L): H 7.850 7.850 7.421 0.429 RESID 66 (I): N 119.189 119.189 119.726 -0.537 RESID 66 (I): HA 3.398 3.398 3.890 -0.492 RESID 66 (I): CA 66.198 66.198 65.930 0.268 RESID 66 (I): CB 37.730 37.730 37.839 -0.109 RESID 66 (I): H 7.636 7.636 7.448 0.188 RESID 67 (E): N 123.166 123.166 118.641 4.525 RESID 67 (E): HA 3.995 3.995 4.104 -0.109 RESID 67 (E): CA 59.595 59.595 58.549 1.046 RESID 67 (E): CB 29.183 29.183 29.137 0.046 RESID 67 (E): H 8.512 8.512 7.941 0.571 RESID 68 (E): N 116.524 116.524 117.048 -0.524 RESID 68 (E): HA 4.295 4.295 4.270 0.025 RESID 68 (E): CA 55.778 55.778 56.516 -0.737 RESID 68 (E): CB 29.535 29.535 29.960 -0.425 RESID 68 (E): H 7.633 7.633 8.063 -0.430 RESID 69 (K): N 116.625 116.625 115.037 1.588 RESID 69 (K): HA 3.645 3.645 4.104 -0.459 RESID 69 (K): CA 57.369 57.369 56.979 0.390 RESID 69 (K): CB 29.800 29.800 29.437 0.363 RESID 69 (K): H 8.066 8.066 7.841 0.225 RESID 70 (D): N 122.727 122.727 118.576 4.151 RESID 70 (D): HA 5.040 5.040 4.889 0.151 RESID 70 (D): CA 51.396 51.396 53.195 -1.799 RESID 70 (D): CB 38.761 38.761 40.964 -2.203 RESID 70 (D): H 8.483 8.483 8.505 -0.022 RESID 71 (L): N 119.712 119.712 120.344 -0.632 RESID 71 (L): HA 3.881 3.881 3.805 0.076 RESID 71 (L): CA 56.512 56.512 57.853 -1.341 RESID 71 (L): CB 40.247 40.247 41.176 -0.929 RESID 71 (L): H 7.515 7.515 8.215 -0.700 RESID 72 (E): N 121.320 121.320 119.818 1.502 RESID 72 (E): HA 4.048 4.048 3.867 0.181 RESID 72 (E): CA 59.506 59.506 59.456 0.050 RESID 72 (E): CB 29.319 29.319 29.273 0.046 RESID 72 (E): H 8.561 8.561 8.598 -0.037 RESID 73 (K): N 119.338 119.338 118.058 1.280 RESID 73 (K): HA 3.737 3.737 3.923 -0.186 RESID 73 (K): CA 59.508 59.508 58.327 1.181 RESID 73 (K): CB 32.369 32.369 32.293 0.076 RESID 73 (K): H 7.448 7.448 7.641 -0.193 RESID 74 (L): N 117.830 117.830 123.701 -5.871 RESID 74 (L): HA 3.880 3.880 4.058 -0.178 RESID 74 (L): CA 57.942 57.942 58.757 -0.814 RESID 74 (L): CB 41.496 41.496 41.821 -0.325 RESID 74 (L): H 7.516 7.516 7.471 0.045 RESID 75 (D): N 117.736 117.736 118.842 -1.106 RESID 75 (D): HA 4.242 4.242 4.394 -0.152 RESID 75 (D): CA 57.852 57.852 58.271 -0.419 RESID 75 (D): CB 42.323 42.323 40.435 1.888 RESID 75 (D): H 7.828 7.828 7.982 -0.154 RESID 76 (L): N 116.254 116.254 119.867 -3.613 RESID 76 (L): HA 3.910 3.910 4.178 -0.268 RESID 76 (L): CA 57.957 57.957 57.843 0.114 RESID 76 (L): CB 41.827 41.827 41.913 -0.086 RESID 76 (L): H 7.454 7.454 7.289 0.165 RESID 77 (V): N 120.653 120.653 119.086 1.567 RESID 77 (V): HA 3.964 3.964 3.908 0.056 RESID 77 (V): CA 66.879 66.879 66.075 0.804 RESID 77 (V): CB 32.019 32.019 31.008 1.011 RESID 77 (V): H 8.626 8.626 8.632 -0.006 RESID 78 (I): N 122.189 122.189 120.713 1.476 RESID 78 (I): HA 3.986 3.986 3.990 -0.004 RESID 78 (I): CA 63.840 63.840 64.640 -0.800 RESID 78 (I): CB 35.672 35.672 37.040 -1.368 RESID 78 (I): H 8.755 8.755 9.041 -0.286 RESID 79 (K): N 119.030 119.030 120.139 -1.109 RESID 79 (K): HA 3.881 3.881 3.992 -0.111 RESID 79 (K): CA 60.438 60.438 58.929 1.509 RESID 79 (K): CB 32.622 32.622 31.585 1.037 RESID 79 (K): H 8.413 8.413 7.892 0.521 RESID 80 (Y): N 121.226 121.226 121.630 -0.404 RESID 80 (Y): HA 4.308 4.308 4.153 0.155 RESID 80 (Y): CA 62.004 62.004 61.600 0.404 RESID 80 (Y): CB 39.011 39.011 39.065 -0.054 RESID 80 (Y): H 8.205 8.205 7.918 0.287 RESID 81 (M): N 116.428 116.428 116.773 -0.345 RESID 81 (M): HA 3.711 3.711 4.011 -0.300 RESID 81 (M): CA 60.733 60.733 59.132 1.601 RESID 81 (M): CB 33.894 33.894 32.465 1.429 RESID 81 (M): H 8.578 8.578 8.608 -0.030 RESID 82 (K): N 119.778 119.778 120.587 -0.809 RESID 82 (K): HA 2.693 2.693 3.393 -0.700 RESID 82 (K): CA 59.983 59.983 59.998 -0.015 RESID 82 (K): CB 32.791 32.791 31.967 0.824 RESID 82 (K): H 8.594 8.594 8.036 0.558 RESID 83 (R): N 116.474 116.474 118.208 -1.734 RESID 83 (R): HA 3.854 3.854 3.953 -0.099 RESID 83 (R): CA 58.481 58.481 58.828 -0.347 RESID 83 (R): CB 29.602 29.602 29.306 0.296 RESID 83 (R): H 7.145 7.145 7.533 -0.388 RESID 84 (L): N 116.576 116.576 120.867 -4.291 RESID 84 (L): HA 3.828 3.828 3.911 -0.083 RESID 84 (L): CA 56.934 56.934 57.141 -0.207 RESID 84 (L): CB 43.039 43.039 41.873 1.166 RESID 84 (L): H 7.284 7.284 7.054 0.230 RESID 85 (M): N 115.841 115.841 115.860 -0.019 RESID 85 (M): HA 3.756 3.756 3.772 -0.016 RESID 85 (M): CA 59.260 59.260 58.269 0.991 RESID 85 (M): CB 32.487 32.487 32.579 -0.092 RESID 85 (M): H 8.683 8.683 8.167 0.516 RESID 86 (Q): N 114.640 114.640 114.351 0.289 RESID 86 (Q): HA 4.361 4.361 4.112 0.249 RESID 86 (Q): CA 56.857 56.857 57.775 -0.918 RESID 86 (Q): CB 27.630 27.630 29.333 -1.703 RESID 86 (Q): H 7.513 7.513 8.129 -0.616 RESID 87 (Q): N 117.352 117.352 116.555 0.797 RESID 87 (Q): HA 4.222 4.222 4.164 0.058 RESID 87 (Q): CA 56.334 56.334 56.456 -0.122 RESID 87 (Q): CB 29.139 29.139 28.748 0.391 RESID 87 (Q): H 7.277 7.277 7.460 -0.183 RESID 88 (S): N 113.778 113.778 117.026 -3.248 RESID 88 (S): HA 4.431 4.431 4.253 0.178 RESID 88 (S): CA 58.372 58.372 59.482 -1.110 RESID 88 (S): CB 63.525 63.525 63.610 -0.085 RESID 88 (S): H 7.482 7.482 7.582 -0.100 RESID 89 (V): N 120.934 120.934 120.685 0.249 RESID 89 (V): HA 4.163 4.163 4.010 0.153 RESID 89 (V): CA 62.661 62.661 63.925 -1.264 RESID 89 (V): CB 31.972 31.972 32.403 -0.431 RESID 89 (V): H 8.188 8.188 8.610 -0.422 RESID 90 (E): N 120.714 120.714 118.983 1.731 RESID 90 (E): HA 4.441 4.441 4.472 -0.031 RESID 90 (E): CA 55.945 55.945 56.242 -0.297 RESID 90 (E): CB 29.607 29.607 29.854 -0.247 RESID 90 (E): H 8.411 8.411 8.111 0.300 RESID 91 (S): HA 4.451 4.451 4.245 0.206 RESID 91 (S): CA 59.681 59.681 60.825 -1.145 RESID 91 (S): CB 63.893 63.893 63.288 0.605 RESID 92 (V): HA 4.012 4.012 3.723 0.289 RESID 92 (V): CA 64.738 64.738 65.203 -0.465 RESID 92 (V): CB 31.013 31.013 31.636 -0.623 RESID 93 (W): N 121.614 121.614 118.710 2.904 RESID 93 (W): HA 4.499 4.499 4.309 0.190 RESID 93 (W): CA 59.676 59.676 60.780 -1.104 RESID 93 (W): CB 29.857 29.857 29.151 0.706 RESID 93 (W): H 7.551 7.551 7.467 0.084 RESID 94 (N): N 119.013 119.013 116.974 2.039 RESID 94 (N): HA 4.395 4.395 4.477 -0.082 RESID 94 (N): CA 57.238 57.238 56.929 0.309 RESID 94 (N): CB 38.747 38.747 38.541 0.206 RESID 94 (N): H 7.794 7.794 8.299 -0.505 RESID 95 (M): N 117.158 117.158 118.535 -1.377 RESID 95 (M): HA 4.346 4.346 4.372 -0.026 RESID 95 (M): CA 58.445 58.445 58.627 -0.181 RESID 95 (M): CB 32.436 32.436 32.475 -0.039 RESID 95 (M): H 7.751 7.751 7.386 0.365 RESID 96 (A): N 123.406 123.406 123.151 0.255 RESID 96 (A): HA 4.207 4.207 4.118 0.089 RESID 96 (A): CA 55.445 55.445 55.303 0.142 RESID 96 (A): CB 17.505 17.505 18.070 -0.566 RESID 96 (A): H 7.920 7.920 7.689 0.231 RESID 97 (F): N 117.830 117.830 119.080 -1.250 RESID 97 (F): HA 4.204 4.204 4.295 -0.091 RESID 97 (F): CA 62.853 62.853 61.136 1.717 RESID 97 (F): CB 38.147 38.147 38.985 -0.838 RESID 97 (F): H 8.431 8.431 8.087 0.344 RESID 98 (D): N 118.570 118.570 119.854 -1.284 RESID 98 (D): HA 4.248 4.248 4.121 0.127 RESID 98 (D): CA 57.702 57.702 58.504 -0.802 RESID 98 (D): CB 40.400 40.400 40.771 -0.371 RESID 98 (D): H 7.805 7.805 7.852 -0.047 RESID 99 (F): N 119.874 119.874 120.959 -1.085 RESID 99 (F): HA 4.294 4.294 4.172 0.122 RESID 99 (F): CA 61.183 61.183 61.597 -0.414 RESID 99 (F): CB 39.482 39.482 39.348 0.134 RESID 99 (F): H 7.920 7.920 8.128 -0.208 RESID 100 (I): N 122.589 122.589 119.401 3.188 RESID 100 (I): HA 3.403 3.403 3.497 -0.094 RESID 100 (I): CA 66.097 66.097 65.438 0.659 RESID 100 (I): CB 38.692 38.692 38.007 0.685 RESID 100 (I): H 8.573 8.573 8.107 0.466 RESID 101 (L): N 119.531 119.531 120.526 -0.995 RESID 101 (L): HA 3.714 3.714 3.798 -0.084 RESID 101 (L): CA 57.998 57.998 57.895 0.103 RESID 101 (L): CB 40.707 40.707 41.343 -0.636 RESID 101 (L): H 8.716 8.716 7.749 0.967 RESID 102 (D): N 118.371 118.371 118.539 -0.168 RESID 102 (D): HA 4.251 4.251 4.330 -0.079 RESID 102 (D): CA 57.493 57.493 56.764 0.729 RESID 102 (D): CB 40.779 40.779 40.739 0.040 RESID 102 (D): H 8.343 8.343 8.314 0.029 RESID 103 (N): N 115.409 115.409 116.025 -0.616 RESID 103 (N): HA 4.133 4.133 4.618 -0.485 RESID 103 (N): CA 57.079 57.079 55.208 1.871 RESID 103 (N): CB 39.990 39.990 40.143 -0.153 RESID 103 (N): H 7.393 7.393 7.239 0.154 RESID 104 (V): N 119.972 119.972 121.979 -2.007 RESID 104 (V): HA 3.417 3.417 3.731 -0.314 RESID 104 (V): CA 66.949 66.949 66.770 0.179 RESID 104 (V): CB 31.822 31.822 31.351 0.471 RESID 104 (V): H 8.299 8.299 8.466 -0.167 RESID 105 (Q): N 118.449 118.449 117.784 0.665 RESID 105 (Q): HA 4.394 4.394 3.968 0.426 RESID 105 (Q): CA 59.020 59.020 58.800 0.221 RESID 105 (Q): CB 28.590 28.590 27.857 0.733 RESID 105 (Q): H 8.763 8.763 8.108 0.655 RESID 106 (V): N 118.643 118.643 119.593 -0.950 RESID 106 (V): HA 3.714 3.714 3.780 -0.066 RESID 106 (V): CA 66.408 66.408 66.295 0.113 RESID 106 (V): CB 31.697 31.697 31.385 0.312 RESID 106 (V): H 7.607 7.607 7.580 0.027 RESID 107 (V): N 120.205 120.205 120.147 0.058 RESID 107 (V): HA 3.729 3.729 3.775 -0.046 RESID 107 (V): CA 66.373 66.373 65.209 1.164 RESID 107 (V): CB 31.318 31.318 31.754 -0.436 RESID 107 (V): H 7.329 7.329 7.429 -0.100 RESID 108 (L): N 123.706 123.706 118.986 4.720 RESID 108 (L): HA 4.023 4.023 4.232 -0.209 RESID 108 (L): CA 58.902 58.902 58.048 0.854 RESID 108 (L): CB 41.975 41.975 41.581 0.393 RESID 108 (L): H 8.742 8.742 8.362 0.380 RESID 109 (Q): N 119.622 119.622 118.972 0.650 RESID 109 (Q): HA 3.981 3.981 4.136 -0.155 RESID 109 (Q): CA 59.066 59.066 58.835 0.231 RESID 109 (Q): CB 28.267 28.267 28.739 -0.472 RESID 109 (Q): H 8.456 8.456 7.897 0.559 RESID 110 (Q): N 117.492 117.492 117.520 -0.028 RESID 110 (Q): HA 4.074 4.074 4.067 0.007 RESID 110 (Q): CA 58.076 58.076 58.194 -0.118 RESID 110 (Q): CB 28.692 28.692 28.570 0.122 RESID 110 (Q): H 8.060 8.060 7.872 0.188 RESID 111 (T): N 112.944 112.944 113.466 -0.522 RESID 111 (T): HA 4.017 4.017 4.041 -0.024 RESID 111 (T): CA 65.020 65.020 64.879 0.141 RESID 111 (T): CB 69.543 69.543 69.354 0.189 RESID 111 (T): H 7.934 7.934 7.434 0.500 RESID 112 (Y): N 118.273 118.273 117.574 0.699 RESID 112 (Y): HA 4.697 4.697 4.648 0.049 RESID 112 (Y): CA 58.420 58.420 58.843 -0.423 RESID 112 (Y): CB 40.341 40.341 39.531 0.811 RESID 112 (Y): H 8.404 8.404 8.348 0.056 RESID 113 (G): N 109.593 109.593 106.239 3.354 RESID 113 (G): CA 46.009 46.009 45.062 0.947 RESID 113 (G): H 7.990 7.990 8.003 -0.013 RESID 114 (S): N 113.965 113.965 115.332 -1.367 RESID 114 (S): HA 4.630 4.630 4.593 0.037 RESID 114 (S): CA 57.356 57.356 57.929 -0.573 RESID 114 (S): CB 64.543 64.543 64.804 -0.261 RESID 114 (S): H 7.636 7.636 7.922 -0.286 RESID 115 (T): N 110.456 110.456 108.795 1.661 RESID 115 (T): HA 4.406 4.406 4.564 -0.158 RESID 115 (T): CA 61.125 61.125 61.059 0.066 RESID 115 (T): CB 70.288 70.288 71.561 -1.274 RESID 115 (T): H 7.828 7.828 7.985 -0.157 RESID 116 (L): N 123.832 123.832 122.062 1.770 RESID 116 (L): HA 4.306 4.306 4.498 -0.192 RESID 116 (L): CA 54.883 54.883 54.556 0.327 RESID 116 (L): CB 42.795 42.795 43.803 -1.008 RESID 116 (L): H 8.741 8.741 8.356 0.385 RESID 117 (K): N 124.713 124.713 125.266 -0.553 RESID 117 (K): HA 4.413 4.413 4.362 0.051 RESID 117 (K): CA 55.551 55.551 56.143 -0.592 RESID 117 (K): CB 32.551 32.551 31.194 1.357 RESID 117 (K): H 8.479 8.479 8.591 -0.112 RESID 118 (V): N 122.419 122.419 122.289 0.130 RESID 118 (V): HA 4.242 4.242 4.645 -0.403 RESID 118 (V): CA 61.955 61.955 61.592 0.363 RESID 118 (V): CB 32.837 32.837 32.375 0.462 RESID 118 (V): H 8.268 8.268 8.356 -0.088 N HA C CA CB H RESID 25 (P): ----- 0.264 ----- 0.431 1.826 ----- RESID 26 (N): -0.388 -0.315 ----- 0.474 2.056 0.891 RESID 27 (L): -0.783 -0.302 ----- -1.377 -0.369 -0.533 RESID 28 (A): -0.703 -0.292 ----- -0.290 1.911 0.190 RESID 29 (G): 0.622 ----- ----- 0.079 ----- -0.405 RESID 30 (A): 3.214 -0.475 ----- 1.402 -1.058 0.526 RESID 31 (V): -5.247 0.172 ----- -1.160 2.182 -0.247 RESID 32 (E): 2.732 0.002 ----- -0.342 -0.897 0.645 RESID 33 (F): ----- 0.098 ----- -0.251 -0.549 ----- RESID 34 (S): -0.719 -0.074 ----- 0.272 -0.420 0.456 RESID 35 (D): 0.860 0.071 ----- 0.149 0.669 -0.523 RESID 36 (V): 3.649 -0.226 ----- 0.847 0.281 0.554 RESID 37 (K): 0.008 -0.111 ----- 0.883 0.855 0.639 RESID 38 (T): -1.270 -0.158 ----- 0.430 -0.013 0.025 RESID 39 (L): 1.835 0.015 ----- 0.670 1.599 0.247 RESID 40 (L): -1.609 0.216 ----- 0.060 1.335 0.785 RESID 41 (K): -1.507 0.017 ----- -0.024 -0.921 0.100 RESID 42 (E): 4.920 -0.327 ----- 1.686 0.224 0.420 RESID 43 (W): 1.214 -1.442 ----- -1.843 -0.787 0.236 RESID 44 (I): -0.897 -0.872 ----- 1.383 0.473 0.061 RESID 45 (T): -6.593 -0.152 ----- -0.329 0.869 0.072 RESID 46 (T): -5.451 0.323 ----- -1.733 1.870 -0.686 RESID 47 (I): 2.979 0.135 ----- -1.658 -4.401 0.230 RESID 48 (S): -1.935 -0.257 ----- -0.123 -0.557 -0.246 RESID 49 (D): -3.483 0.059 ----- 0.117 -0.180 -0.761 RESID 50 (P): ----- -0.328 ----- -0.782 -0.444 ----- RESID 51 (M): -0.039 -0.108 ----- 0.773 -1.315 0.690 RESID 52 (E): ----- 0.136 ----- 0.066 0.633 ----- RESID 53 (E): -1.902 0.015 ----- 0.560 1.015 1.083 RESID 54 (D): -1.174 0.686 ----- 1.048 1.918 -1.023 RESID 55 (I): 1.926 -0.016 ----- 1.918 0.036 0.058 RESID 56 (L): -3.037 -0.027 ----- -0.088 -0.666 0.547 RESID 57 (Q): 2.550 0.042 ----- 1.387 -0.262 -0.148 RESID 58 (V): 4.010 -0.245 ----- 2.234 0.472 0.289 RESID 59 (V): -0.495 -0.309 ----- 1.614 0.662 0.569 RESID 60 (R): 2.927 -0.033 ----- 0.028 0.206 0.618 RESID 61 (Y): -0.984 0.238 ----- -0.801 -0.214 0.350 RESID 62 (C): -2.560 -0.292 ----- 0.564 -0.400 -0.482 RESID 63 (T): 0.502 -0.134 ----- 0.593 -0.363 0.234 RESID 64 (D): 4.782 -0.143 ----- 0.982 -0.894 1.391 RESID 65 (L): -1.296 -0.071 ----- 0.427 -0.134 0.429 RESID 66 (I): -0.537 -0.492 ----- 0.268 -0.109 0.188 RESID 67 (E): 4.525 -0.109 ----- 1.046 0.046 0.571 RESID 68 (E): -0.524 0.025 ----- -0.737 -0.425 -0.430 RESID 69 (K): 1.588 -0.459 ----- 0.390 0.363 0.225 RESID 70 (D): 4.151 0.151 ----- -1.799 -2.203 -0.022 RESID 71 (L): -0.632 0.076 ----- -1.341 -0.929 -0.700 RESID 72 (E): 1.502 0.181 ----- 0.050 0.046 -0.037 RESID 73 (K): 1.280 -0.186 ----- 1.181 0.076 -0.193 RESID 74 (L): -5.871 -0.178 ----- -0.814 -0.325 0.045 RESID 75 (D): -1.106 -0.152 ----- -0.419 1.888 -0.154 RESID 76 (L): -3.613 -0.268 ----- 0.114 -0.086 0.165 RESID 77 (V): 1.567 0.056 ----- 0.804 1.011 -0.006 RESID 78 (I): 1.476 -0.004 ----- -0.800 -1.368 -0.286 RESID 79 (K): -1.109 -0.111 ----- 1.509 1.037 0.521 RESID 80 (Y): -0.404 0.155 ----- 0.404 -0.054 0.287 RESID 81 (M): -0.345 -0.300 ----- 1.601 1.429 -0.030 RESID 82 (K): -0.809 -0.700 ----- -0.015 0.824 0.558 RESID 83 (R): -1.734 -0.099 ----- -0.347 0.296 -0.388 RESID 84 (L): -4.291 -0.083 ----- -0.207 1.166 0.230 RESID 85 (M): -0.019 -0.016 ----- 0.991 -0.092 0.516 RESID 86 (Q): 0.289 0.249 ----- -0.918 -1.703 -0.616 RESID 87 (Q): 0.797 0.058 ----- -0.122 0.391 -0.183 RESID 88 (S): -3.248 0.178 ----- -1.110 -0.085 -0.100 RESID 89 (V): 0.249 0.153 ----- -1.264 -0.431 -0.422 RESID 90 (E): 1.731 -0.031 ----- -0.297 -0.247 0.300 RESID 91 (S): ----- 0.206 ----- -1.145 0.605 ----- RESID 92 (V): ----- 0.289 ----- -0.465 -0.623 ----- RESID 93 (W): 2.904 0.190 ----- -1.104 0.706 0.084 RESID 94 (N): 2.039 -0.082 ----- 0.309 0.206 -0.505 RESID 95 (M): -1.377 -0.026 ----- -0.181 -0.039 0.365 RESID 96 (A): 0.255 0.089 ----- 0.142 -0.566 0.231 RESID 97 (F): -1.250 -0.091 ----- 1.717 -0.838 0.344 RESID 98 (D): -1.284 0.127 ----- -0.802 -0.371 -0.047 RESID 99 (F): -1.085 0.122 ----- -0.414 0.134 -0.208 RESID 100 (I): 3.188 -0.094 ----- 0.659 0.685 0.466 RESID 101 (L): -0.995 -0.084 ----- 0.103 -0.636 0.967 RESID 102 (D): -0.168 -0.079 ----- 0.729 0.040 0.029 RESID 103 (N): -0.616 -0.485 ----- 1.871 -0.153 0.154 RESID 104 (V): -2.007 -0.314 ----- 0.179 0.471 -0.167 RESID 105 (Q): 0.665 0.426 ----- 0.221 0.733 0.655 RESID 106 (V): -0.950 -0.066 ----- 0.113 0.312 0.027 RESID 107 (V): 0.058 -0.046 ----- 1.164 -0.436 -0.100 RESID 108 (L): 4.720 -0.209 ----- 0.854 0.393 0.380 RESID 109 (Q): 0.650 -0.155 ----- 0.231 -0.472 0.559 RESID 110 (Q): -0.028 0.007 ----- -0.118 0.122 0.188 RESID 111 (T): -0.522 -0.024 ----- 0.141 0.189 0.500 RESID 112 (Y): 0.699 0.049 ----- -0.423 0.811 0.056 RESID 113 (G): 3.354 ----- ----- 0.947 ----- -0.013 RESID 114 (S): -1.367 0.037 ----- -0.573 -0.261 -0.286 RESID 115 (T): 1.661 -0.158 ----- 0.066 -1.274 -0.157 RESID 116 (L): 1.770 -0.192 ----- 0.327 -1.008 0.385 RESID 117 (K): -0.553 0.051 ----- -0.592 1.357 -0.112 RESID 118 (V): 0.130 -0.403 ----- 0.363 0.462 -0.088 DATA CS_STAT_INFO N RMS: 2.354 ppm Count: 89 Average Difference: -0.009 +/- 2.367 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 97 Average Difference: 0.071 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 95 Average Difference: -0.144 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 0.997 ppm Count: 93 Average Difference: -0.064 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 89 Average Difference: -0.121 +/- 0.437 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 124.396 -1.088 RESID 24 (A): HA 4.544 4.544 5.288 -0.744 RESID 24 (A): CA 50.311 50.311 49.269 1.042 RESID 24 (A): CB 18.597 18.597 19.617 -1.020 RESID 24 (A): H 7.820 7.820 8.158 -0.338 RESID 25 (P): HA 4.638 4.638 4.360 0.278 RESID 25 (P): CA 63.251 63.251 62.863 0.388 RESID 25 (P): CB 31.862 31.862 29.877 1.986 RESID 26 (N): N 120.016 120.016 120.197 -0.181 RESID 26 (N): HA 5.227 5.227 5.440 -0.213 RESID 26 (N): CA 52.623 52.623 52.168 0.455 RESID 26 (N): CB 44.139 44.139 41.902 2.237 RESID 26 (N): H 9.079 9.079 8.223 0.856 RESID 27 (L): N 123.375 123.375 124.683 -1.308 RESID 27 (L): HA 4.237 4.237 4.457 -0.220 RESID 27 (L): CA 52.303 52.303 53.259 -0.956 RESID 27 (L): CB 42.817 42.817 42.108 0.709 RESID 27 (L): H 8.098 8.098 8.760 -0.662 RESID 28 (A): N 126.889 126.889 130.600 -3.711 RESID 28 (A): HA 3.674 3.674 3.991 -0.317 RESID 28 (A): CA 52.381 52.381 52.700 -0.320 RESID 28 (A): CB 18.929 18.929 16.752 2.177 RESID 28 (A): H 9.215 9.215 9.012 0.203 RESID 29 (G): N 102.532 102.532 102.872 -0.340 RESID 29 (G): CA 44.838 44.838 44.794 0.044 RESID 29 (G): H 7.943 7.943 8.410 -0.467 RESID 30 (A): N 125.002 125.002 123.219 1.783 RESID 30 (A): HA 4.251 4.251 4.457 -0.206 RESID 30 (A): CA 52.148 52.148 51.136 1.012 RESID 30 (A): CB 19.434 19.434 19.719 -0.285 RESID 30 (A): H 8.040 8.040 7.535 0.505 RESID 31 (V): N 119.492 119.492 124.972 -5.480 RESID 31 (V): HA 4.268 4.268 4.166 0.102 RESID 31 (V): CA 62.397 62.397 62.926 -0.529 RESID 31 (V): CB 34.958 34.958 32.553 2.405 RESID 31 (V): H 8.415 8.415 8.552 -0.137 RESID 32 (E): N 122.142 122.142 119.406 2.736 RESID 32 (E): HA 4.274 4.274 4.343 -0.069 RESID 32 (E): CA 56.196 56.196 56.310 -0.115 RESID 32 (E): CB 29.339 29.339 30.223 -0.884 RESID 32 (E): H 8.757 8.757 8.041 0.716 RESID 33 (F): HA 4.255 4.255 4.179 0.076 RESID 33 (F): CA 61.336 61.336 61.484 -0.148 RESID 33 (F): CB 38.644 38.644 39.252 -0.608 RESID 34 (S): N 112.028 112.028 113.085 -1.057 RESID 34 (S): HA 3.652 3.652 3.689 -0.037 RESID 34 (S): CA 61.642 61.642 61.087 0.555 RESID 34 (S): CB 61.807 61.807 62.122 -0.315 RESID 34 (S): H 8.902 8.902 8.486 0.416 RESID 35 (D): N 121.321 121.321 120.701 0.620 RESID 35 (D): HA 4.498 4.498 4.465 0.033 RESID 35 (D): CA 56.560 56.560 56.481 0.079 RESID 35 (D): CB 41.227 41.227 40.175 1.052 RESID 35 (D): H 6.930 6.930 7.462 -0.532 RESID 36 (V): N 123.532 123.532 119.811 3.721 RESID 36 (V): HA 3.248 3.248 3.566 -0.318 RESID 36 (V): CA 67.358 67.358 64.833 2.525 RESID 36 (V): CB 32.092 32.092 31.321 0.771 RESID 36 (V): H 8.014 8.014 7.542 0.472 RESID 37 (K): N 118.036 118.036 118.135 -0.099 RESID 37 (K): HA 3.467 3.467 3.594 -0.127 RESID 37 (K): CA 60.249 60.249 59.415 0.834 RESID 37 (K): CB 31.309 31.309 30.426 0.883 RESID 37 (K): H 8.384 8.384 7.815 0.569 RESID 38 (T): N 115.765 115.765 116.855 -1.090 RESID 38 (T): HA 3.872 3.872 4.067 -0.195 RESID 38 (T): CA 66.652 66.652 66.105 0.547 RESID 38 (T): CB 68.664 68.664 68.743 -0.079 RESID 38 (T): H 7.344 7.344 7.329 0.015 RESID 39 (L): N 123.362 123.362 121.620 1.742 RESID 39 (L): HA 4.347 4.347 4.288 0.059 RESID 39 (L): CA 58.257 58.257 57.575 0.682 RESID 39 (L): CB 43.306 43.306 41.717 1.589 RESID 39 (L): H 7.701 7.701 7.444 0.257 RESID 40 (L): N 118.128 118.128 119.887 -1.759 RESID 40 (L): HA 4.375 4.375 4.134 0.241 RESID 40 (L): CA 58.311 58.311 58.291 0.020 RESID 40 (L): CB 42.788 42.788 41.456 1.332 RESID 40 (L): H 8.434 8.434 7.995 0.439 RESID 41 (K): N 117.838 117.838 119.264 -1.426 RESID 41 (K): HA 3.862 3.862 3.838 0.024 RESID 41 (K): CA 59.896 59.896 59.936 -0.040 RESID 41 (K): CB 31.696 31.696 32.611 -0.916 RESID 41 (K): H 8.571 8.571 8.364 0.207 RESID 42 (E): N 122.248 122.248 117.614 4.634 RESID 42 (E): HA 3.891 3.891 4.212 -0.321 RESID 42 (E): CA 59.946 59.946 58.322 1.623 RESID 42 (E): CB 29.603 29.603 29.274 0.329 RESID 42 (E): H 8.276 8.276 7.804 0.472 RESID 43 (W): N 123.115 123.115 121.839 1.276 RESID 43 (W): HA 3.025 3.025 4.464 -1.439 RESID 43 (W): CA 58.805 58.805 60.616 -1.811 RESID 43 (W): CB 28.652 28.652 29.408 -0.756 RESID 43 (W): H 8.318 8.318 8.013 0.305 RESID 44 (I): N 112.941 112.941 113.945 -1.004 RESID 44 (I): HA 2.539 2.539 3.555 -1.016 RESID 44 (I): CA 62.441 62.441 61.168 1.273 RESID 44 (I): CB 38.393 38.393 37.986 0.407 RESID 44 (I): H 7.567 7.567 7.481 0.086 RESID 45 (T): N 106.451 106.451 112.413 -5.962 RESID 45 (T): HA 4.080 4.080 4.289 -0.209 RESID 45 (T): CA 63.681 63.681 65.012 -1.331 RESID 45 (T): CB 70.147 70.147 68.999 1.148 RESID 45 (T): H 7.653 7.653 7.587 0.066 RESID 46 (T): N 110.600 110.600 116.796 -6.196 RESID 46 (T): HA 4.557 4.557 4.187 0.370 RESID 46 (T): CA 62.972 62.972 65.699 -2.727 RESID 46 (T): CB 71.039 71.039 69.309 1.730 RESID 46 (T): H 7.502 7.502 8.080 -0.578 RESID 47 (I): N 124.370 124.370 120.962 3.408 RESID 47 (I): HA 4.473 4.473 4.320 0.153 RESID 47 (I): CA 58.603 58.603 60.554 -1.951 RESID 47 (I): CB 36.501 36.501 40.690 -4.189 RESID 47 (I): H 7.533 7.533 7.349 0.184 RESID 48 (S): N 119.846 119.846 121.666 -1.820 RESID 48 (S): HA 4.498 4.498 4.767 -0.269 RESID 48 (S): CA 59.280 59.280 59.320 -0.040 RESID 48 (S): CB 63.813 63.813 64.433 -0.620 RESID 48 (S): H 8.423 8.423 8.626 -0.203 RESID 49 (D): N 119.475 119.475 120.947 -1.472 RESID 49 (D): HA 4.799 4.799 4.723 0.076 RESID 49 (D): CA 50.804 50.804 51.239 -0.435 RESID 49 (D): CB 41.481 41.481 41.500 -0.019 RESID 49 (D): H 7.298 7.298 7.885 -0.587 RESID 50 (P): HA 4.168 4.168 4.469 -0.301 RESID 50 (P): CA 61.912 61.912 62.672 -0.760 RESID 50 (P): CB 31.747 31.747 32.583 -0.836 RESID 51 (M): N 121.983 121.983 120.804 1.179 RESID 51 (M): HA 4.492 4.492 4.731 -0.239 RESID 51 (M): CA 55.165 55.165 54.224 0.941 RESID 51 (M): CB 33.974 33.974 35.318 -1.344 RESID 51 (M): H 9.258 9.258 8.318 0.940 RESID 52 (E): HA 3.832 3.832 3.726 0.106 RESID 52 (E): CA 60.499 60.499 59.849 0.650 RESID 52 (E): CB 29.723 29.723 29.578 0.145 RESID 53 (E): N 116.755 116.755 118.749 -1.994 RESID 53 (E): HA 4.065 4.065 4.072 -0.007 RESID 53 (E): CA 60.171 60.171 59.975 0.196 RESID 53 (E): CB 29.644 29.644 28.778 0.866 RESID 53 (E): H 9.834 9.834 8.593 1.241 RESID 54 (D): N 117.972 117.972 119.790 -1.818 RESID 54 (D): HA 4.998 4.998 4.347 0.651 RESID 54 (D): CA 58.061 58.061 57.289 0.772 RESID 54 (D): CB 42.266 42.266 40.538 1.728 RESID 54 (D): H 7.348 7.348 8.359 -1.011 RESID 55 (I): N 122.004 122.004 119.601 2.403 RESID 55 (I): HA 3.935 3.935 4.055 -0.120 RESID 55 (I): CA 66.531 66.531 64.632 1.899 RESID 55 (I): CB 38.139 38.139 38.085 0.054 RESID 55 (I): H 8.081 8.081 8.159 -0.078 RESID 56 (L): N 117.547 117.547 120.536 -2.989 RESID 56 (L): HA 4.150 4.150 4.218 -0.068 RESID 56 (L): CA 57.935 57.935 58.105 -0.170 RESID 56 (L): CB 40.977 40.977 41.729 -0.752 RESID 56 (L): H 8.770 8.770 7.684 1.086 RESID 57 (Q): N 119.917 119.917 117.160 2.757 RESID 57 (Q): HA 4.066 4.066 4.045 0.021 RESID 57 (Q): CA 60.371 60.371 58.481 1.890 RESID 57 (Q): CB 27.940 27.940 27.912 0.028 RESID 57 (Q): H 7.734 7.734 7.977 -0.243 RESID 58 (V): N 122.347 122.347 118.389 3.958 RESID 58 (V): HA 3.615 3.615 3.797 -0.182 RESID 58 (V): CA 67.230 67.230 65.450 1.780 RESID 58 (V): CB 31.272 31.272 31.384 -0.112 RESID 58 (V): H 7.727 7.727 7.351 0.376 RESID 59 (V): N 121.131 121.131 121.539 -0.408 RESID 59 (V): HA 3.406 3.406 3.623 -0.217 RESID 59 (V): CA 68.048 68.048 66.887 1.161 RESID 59 (V): CB 31.542 31.542 31.448 0.094 RESID 59 (V): H 8.341 8.341 7.802 0.539 RESID 60 (R): N 120.942 120.942 117.797 3.145 RESID 60 (R): HA 4.115 4.115 4.130 -0.015 RESID 60 (R): CA 58.413 58.413 58.363 0.050 RESID 60 (R): CB 29.741 29.741 29.475 0.266 RESID 60 (R): H 8.457 8.457 7.790 0.667 RESID 61 (Y): N 120.718 120.718 121.769 -1.051 RESID 61 (Y): HA 4.566 4.566 4.338 0.228 RESID 61 (Y): CA 60.754 60.754 61.547 -0.793 RESID 61 (Y): CB 38.353 38.353 38.505 -0.152 RESID 61 (Y): H 7.833 7.833 7.444 0.389 RESID 62 (C): N 114.924 114.924 117.635 -2.711 RESID 62 (C): HA 3.673 3.673 3.975 -0.302 RESID 62 (C): CA 64.281 64.281 64.023 0.258 RESID 62 (C): CB 27.717 27.717 27.885 -0.168 RESID 62 (C): H 8.079 8.079 8.479 -0.400 RESID 63 (T): N 114.103 114.103 114.107 -0.004 RESID 63 (T): HA 3.852 3.852 4.023 -0.171 RESID 63 (T): CA 66.871 66.871 65.628 1.243 RESID 63 (T): CB 67.762 67.762 67.754 0.008 RESID 63 (T): H 8.721 8.721 8.618 0.103 RESID 64 (D): N 126.664 126.664 121.589 5.075 RESID 64 (D): HA 4.421 4.421 4.540 -0.119 RESID 64 (D): CA 57.784 57.784 57.166 0.618 RESID 64 (D): CB 39.241 39.241 40.146 -0.905 RESID 64 (D): H 8.771 8.771 7.448 1.323 RESID 65 (L): N 119.722 119.722 121.174 -1.452 RESID 65 (L): HA 3.872 3.872 3.969 -0.097 RESID 65 (L): CA 58.251 58.251 57.924 0.327 RESID 65 (L): CB 41.490 41.490 41.511 -0.021 RESID 65 (L): H 7.850 7.850 7.541 0.309 RESID 66 (I): N 119.189 119.189 119.365 -0.176 RESID 66 (I): HA 3.398 3.398 3.842 -0.444 RESID 66 (I): CA 66.198 66.198 65.802 0.396 RESID 66 (I): CB 37.730 37.730 38.029 -0.299 RESID 66 (I): H 7.636 7.636 7.395 0.241 RESID 67 (E): N 123.166 123.166 117.746 5.420 RESID 67 (E): HA 3.995 3.995 4.074 -0.079 RESID 67 (E): CA 59.595 59.595 58.324 1.271 RESID 67 (E): CB 29.183 29.183 29.454 -0.271 RESID 67 (E): H 8.512 8.512 7.917 0.595 RESID 68 (E): N 116.524 116.524 116.593 -0.069 RESID 68 (E): HA 4.295 4.295 4.316 -0.021 RESID 68 (E): CA 55.778 55.778 56.560 -0.782 RESID 68 (E): CB 29.535 29.535 30.049 -0.514 RESID 68 (E): H 7.633 7.633 8.071 -0.438 RESID 69 (K): N 116.625 116.625 115.799 0.826 RESID 69 (K): HA 3.645 3.645 4.154 -0.509 RESID 69 (K): CA 57.369 57.369 57.141 0.228 RESID 69 (K): CB 29.800 29.800 29.537 0.263 RESID 69 (K): H 8.066 8.066 7.717 0.349 RESID 70 (D): N 122.727 122.727 118.668 4.059 RESID 70 (D): HA 5.040 5.040 4.878 0.162 RESID 70 (D): CA 51.396 51.396 53.465 -2.069 RESID 70 (D): CB 38.761 38.761 41.209 -2.448 RESID 70 (D): H 8.483 8.483 8.456 0.027 RESID 71 (L): N 119.712 119.712 119.951 -0.239 RESID 71 (L): HA 3.881 3.881 3.876 0.005 RESID 71 (L): CA 56.512 56.512 57.363 -0.851 RESID 71 (L): CB 40.247 40.247 41.120 -0.873 RESID 71 (L): H 7.515 7.515 8.132 -0.617 RESID 72 (E): N 121.320 121.320 119.620 1.700 RESID 72 (E): HA 4.048 4.048 3.879 0.169 RESID 72 (E): CA 59.506 59.506 59.332 0.174 RESID 72 (E): CB 29.319 29.319 29.038 0.281 RESID 72 (E): H 8.561 8.561 8.516 0.045 RESID 73 (K): N 119.338 119.338 117.863 1.475 RESID 73 (K): HA 3.737 3.737 3.908 -0.171 RESID 73 (K): CA 59.508 59.508 58.099 1.409 RESID 73 (K): CB 32.369 32.369 32.102 0.266 RESID 73 (K): H 7.448 7.448 7.518 -0.070 RESID 74 (L): N 117.830 117.830 123.788 -5.958 RESID 74 (L): HA 3.880 3.880 4.016 -0.136 RESID 74 (L): CA 57.942 57.942 58.637 -0.695 RESID 74 (L): CB 41.496 41.496 41.828 -0.332 RESID 74 (L): H 7.516 7.516 7.484 0.032 RESID 75 (D): N 117.736 117.736 118.591 -0.855 RESID 75 (D): HA 4.242 4.242 4.441 -0.199 RESID 75 (D): CA 57.852 57.852 57.824 0.028 RESID 75 (D): CB 42.323 42.323 40.762 1.561 RESID 75 (D): H 7.828 7.828 7.921 -0.093 RESID 76 (L): N 116.254 116.254 120.142 -3.888 RESID 76 (L): HA 3.910 3.910 4.188 -0.278 RESID 76 (L): CA 57.957 57.957 57.692 0.265 RESID 76 (L): CB 41.827 41.827 42.096 -0.269 RESID 76 (L): H 7.454 7.454 7.341 0.113 RESID 77 (V): N 120.653 120.653 119.895 0.758 RESID 77 (V): HA 3.964 3.964 3.771 0.193 RESID 77 (V): CA 66.879 66.879 67.272 -0.393 RESID 77 (V): CB 32.019 32.019 32.010 0.009 RESID 77 (V): H 8.626 8.626 8.541 0.085 RESID 78 (I): N 122.189 122.189 120.454 1.735 RESID 78 (I): HA 3.986 3.986 3.961 0.025 RESID 78 (I): CA 63.840 63.840 64.819 -0.979 RESID 78 (I): CB 35.672 35.672 37.006 -1.334 RESID 78 (I): H 8.755 8.755 8.757 -0.002 RESID 79 (K): N 119.030 119.030 119.722 -0.692 RESID 79 (K): HA 3.881 3.881 3.981 -0.100 RESID 79 (K): CA 60.438 60.438 58.983 1.455 RESID 79 (K): CB 32.622 32.622 31.497 1.125 RESID 79 (K): H 8.413 8.413 7.807 0.606 RESID 80 (Y): N 121.226 121.226 121.794 -0.568 RESID 80 (Y): HA 4.308 4.308 4.134 0.174 RESID 80 (Y): CA 62.004 62.004 61.514 0.490 RESID 80 (Y): CB 39.011 39.011 38.926 0.085 RESID 80 (Y): H 8.205 8.205 7.805 0.400 RESID 81 (M): N 116.428 116.428 116.400 0.028 RESID 81 (M): HA 3.711 3.711 4.058 -0.347 RESID 81 (M): CA 60.733 60.733 59.059 1.674 RESID 81 (M): CB 33.894 33.894 32.545 1.349 RESID 81 (M): H 8.578 8.578 8.862 -0.284 RESID 82 (K): N 119.778 119.778 120.914 -1.136 RESID 82 (K): HA 2.693 2.693 3.428 -0.735 RESID 82 (K): CA 59.983 59.983 59.995 -0.012 RESID 82 (K): CB 32.791 32.791 31.960 0.831 RESID 82 (K): H 8.594 8.594 8.004 0.590 RESID 83 (R): N 116.474 116.474 118.157 -1.683 RESID 83 (R): HA 3.854 3.854 3.943 -0.089 RESID 83 (R): CA 58.481 58.481 58.886 -0.405 RESID 83 (R): CB 29.602 29.602 29.325 0.278 RESID 83 (R): H 7.145 7.145 7.640 -0.495 RESID 84 (L): N 116.576 116.576 120.710 -4.134 RESID 84 (L): HA 3.828 3.828 3.936 -0.108 RESID 84 (L): CA 56.934 56.934 57.126 -0.192 RESID 84 (L): CB 43.039 43.039 41.867 1.172 RESID 84 (L): H 7.284 7.284 7.058 0.226 RESID 85 (M): N 115.841 115.841 116.282 -0.441 RESID 85 (M): HA 3.756 3.756 3.704 0.052 RESID 85 (M): CA 59.260 59.260 58.291 0.969 RESID 85 (M): CB 32.487 32.487 32.478 0.008 RESID 85 (M): H 8.683 8.683 8.190 0.493 RESID 86 (Q): N 114.640 114.640 114.412 0.228 RESID 86 (Q): HA 4.361 4.361 4.138 0.223 RESID 86 (Q): CA 56.857 56.857 58.043 -1.186 RESID 86 (Q): CB 27.630 27.630 29.199 -1.569 RESID 86 (Q): H 7.513 7.513 8.179 -0.666 RESID 87 (Q): N 117.352 117.352 117.176 0.176 RESID 87 (Q): HA 4.222 4.222 4.191 0.031 RESID 87 (Q): CA 56.334 56.334 56.447 -0.113 RESID 87 (Q): CB 29.139 29.139 28.746 0.393 RESID 87 (Q): H 7.277 7.277 7.568 -0.291 RESID 88 (S): N 113.778 113.778 117.226 -3.448 RESID 88 (S): HA 4.431 4.431 4.278 0.153 RESID 88 (S): CA 58.372 58.372 59.635 -1.263 RESID 88 (S): CB 63.525 63.525 63.618 -0.093 RESID 88 (S): H 7.482 7.482 7.617 -0.135 RESID 89 (V): N 120.934 120.934 121.313 -0.379 RESID 89 (V): HA 4.163 4.163 4.023 0.140 RESID 89 (V): CA 62.661 62.661 64.229 -1.568 RESID 89 (V): CB 31.972 31.972 32.308 -0.336 RESID 89 (V): H 8.188 8.188 8.526 -0.338 RESID 90 (E): N 120.714 120.714 118.962 1.752 RESID 90 (E): HA 4.441 4.441 4.420 0.021 RESID 90 (E): CA 55.945 55.945 56.075 -0.130 RESID 90 (E): CB 29.607 29.607 29.648 -0.041 RESID 90 (E): H 8.411 8.411 8.025 0.386 RESID 91 (S): HA 4.451 4.451 4.333 0.118 RESID 91 (S): CA 59.681 59.681 60.590 -0.909 RESID 91 (S): CB 63.893 63.893 63.249 0.644 RESID 92 (V): HA 4.012 4.012 3.686 0.326 RESID 92 (V): CA 64.738 64.738 65.258 -0.520 RESID 92 (V): CB 31.013 31.013 31.308 -0.295 RESID 93 (W): N 121.614 121.614 119.318 2.296 RESID 93 (W): HA 4.499 4.499 4.290 0.209 RESID 93 (W): CA 59.676 59.676 60.310 -0.634 RESID 93 (W): CB 29.857 29.857 29.172 0.685 RESID 93 (W): H 7.551 7.551 7.454 0.097 RESID 94 (N): N 119.013 119.013 116.687 2.326 RESID 94 (N): HA 4.395 4.395 4.457 -0.062 RESID 94 (N): CA 57.238 57.238 56.841 0.397 RESID 94 (N): CB 38.747 38.747 38.514 0.234 RESID 94 (N): H 7.794 7.794 8.274 -0.480 RESID 95 (M): N 117.158 117.158 118.779 -1.621 RESID 95 (M): HA 4.346 4.346 4.374 -0.028 RESID 95 (M): CA 58.445 58.445 58.549 -0.104 RESID 95 (M): CB 32.436 32.436 32.551 -0.115 RESID 95 (M): H 7.751 7.751 7.534 0.217 RESID 96 (A): N 123.406 123.406 123.304 0.102 RESID 96 (A): HA 4.207 4.207 4.138 0.069 RESID 96 (A): CA 55.445 55.445 55.346 0.099 RESID 96 (A): CB 17.505 17.505 18.138 -0.633 RESID 96 (A): H 7.920 7.920 7.744 0.176 RESID 97 (F): N 117.830 117.830 119.048 -1.218 RESID 97 (F): HA 4.204 4.204 4.287 -0.083 RESID 97 (F): CA 62.853 62.853 61.148 1.706 RESID 97 (F): CB 38.147 38.147 39.087 -0.939 RESID 97 (F): H 8.431 8.431 8.174 0.257 RESID 98 (D): N 118.570 118.570 119.701 -1.131 RESID 98 (D): HA 4.248 4.248 4.140 0.108 RESID 98 (D): CA 57.702 57.702 56.773 0.930 RESID 98 (D): CB 40.400 40.400 40.637 -0.237 RESID 98 (D): H 7.805 7.805 7.871 -0.066 RESID 99 (F): N 119.874 119.874 120.870 -0.996 RESID 99 (F): HA 4.294 4.294 4.153 0.141 RESID 99 (F): CA 61.183 61.183 61.706 -0.523 RESID 99 (F): CB 39.482 39.482 39.206 0.276 RESID 99 (F): H 7.920 7.920 8.112 -0.192 RESID 100 (I): N 122.589 122.589 119.326 3.263 RESID 100 (I): HA 3.403 3.403 3.479 -0.076 RESID 100 (I): CA 66.097 66.097 65.491 0.606 RESID 100 (I): CB 38.692 38.692 37.992 0.700 RESID 100 (I): H 8.573 8.573 8.046 0.527 RESID 101 (L): N 119.531 119.531 120.586 -1.055 RESID 101 (L): HA 3.714 3.714 3.790 -0.076 RESID 101 (L): CA 57.998 57.998 57.955 0.043 RESID 101 (L): CB 40.707 40.707 41.275 -0.568 RESID 101 (L): H 8.716 8.716 7.637 1.079 RESID 102 (D): N 118.371 118.371 118.813 -0.442 RESID 102 (D): HA 4.251 4.251 4.348 -0.097 RESID 102 (D): CA 57.493 57.493 56.675 0.818 RESID 102 (D): CB 40.779 40.779 40.592 0.187 RESID 102 (D): H 8.343 8.343 8.251 0.092 RESID 103 (N): N 115.409 115.409 116.013 -0.604 RESID 103 (N): HA 4.133 4.133 4.614 -0.481 RESID 103 (N): CA 57.079 57.079 55.102 1.978 RESID 103 (N): CB 39.990 39.990 40.121 -0.131 RESID 103 (N): H 7.393 7.393 7.244 0.149 RESID 104 (V): N 119.972 119.972 122.196 -2.224 RESID 104 (V): HA 3.417 3.417 3.687 -0.270 RESID 104 (V): CA 66.949 66.949 67.047 -0.098 RESID 104 (V): CB 31.822 31.822 31.811 0.011 RESID 104 (V): H 8.299 8.299 8.564 -0.265 RESID 105 (Q): N 118.449 118.449 118.047 0.402 RESID 105 (Q): HA 4.394 4.394 3.955 0.439 RESID 105 (Q): CA 59.020 59.020 58.855 0.165 RESID 105 (Q): CB 28.590 28.590 28.021 0.569 RESID 105 (Q): H 8.763 8.763 8.065 0.698 RESID 106 (V): N 118.643 118.643 119.955 -1.312 RESID 106 (V): HA 3.714 3.714 3.743 -0.029 RESID 106 (V): CA 66.408 66.408 66.022 0.385 RESID 106 (V): CB 31.697 31.697 31.489 0.208 RESID 106 (V): H 7.607 7.607 7.650 -0.043 RESID 107 (V): N 120.205 120.205 119.601 0.604 RESID 107 (V): HA 3.729 3.729 3.662 0.067 RESID 107 (V): CA 66.373 66.373 65.794 0.579 RESID 107 (V): CB 31.318 31.318 31.820 -0.502 RESID 107 (V): H 7.329 7.329 7.279 0.050 RESID 108 (L): N 123.706 123.706 119.359 4.347 RESID 108 (L): HA 4.023 4.023 4.191 -0.168 RESID 108 (L): CA 58.902 58.902 58.204 0.698 RESID 108 (L): CB 41.975 41.975 41.527 0.448 RESID 108 (L): H 8.742 8.742 8.458 0.284 RESID 109 (Q): N 119.622 119.622 119.052 0.570 RESID 109 (Q): HA 3.981 3.981 4.139 -0.158 RESID 109 (Q): CA 59.066 59.066 58.837 0.229 RESID 109 (Q): CB 28.267 28.267 28.781 -0.514 RESID 109 (Q): H 8.456 8.456 7.841 0.615 RESID 110 (Q): N 117.492 117.492 117.074 0.418 RESID 110 (Q): HA 4.074 4.074 4.080 -0.006 RESID 110 (Q): CA 58.076 58.076 58.209 -0.133 RESID 110 (Q): CB 28.692 28.692 28.599 0.094 RESID 110 (Q): H 8.060 8.060 7.862 0.198 RESID 111 (T): N 112.944 112.944 113.415 -0.471 RESID 111 (T): HA 4.017 4.017 4.043 -0.026 RESID 111 (T): CA 65.020 65.020 64.596 0.424 RESID 111 (T): CB 69.543 69.543 69.744 -0.201 RESID 111 (T): H 7.934 7.934 7.394 0.540 RESID 112 (Y): N 118.273 118.273 117.973 0.300 RESID 112 (Y): HA 4.697 4.697 4.589 0.108 RESID 112 (Y): CA 58.420 58.420 58.981 -0.561 RESID 112 (Y): CB 40.341 40.341 39.567 0.774 RESID 112 (Y): H 8.404 8.404 8.382 0.022 RESID 113 (G): N 109.593 109.593 105.448 4.145 RESID 113 (G): CA 46.009 46.009 45.093 0.916 RESID 113 (G): H 7.990 7.990 7.854 0.136 RESID 114 (S): N 113.965 113.965 115.276 -1.311 RESID 114 (S): HA 4.630 4.630 4.627 0.003 RESID 114 (S): CA 57.356 57.356 57.156 0.200 RESID 114 (S): CB 64.543 64.543 63.913 0.629 RESID 114 (S): H 7.636 7.636 8.035 -0.399 RESID 115 (T): N 110.456 110.456 110.062 0.394 RESID 115 (T): HA 4.406 4.406 4.563 -0.157 RESID 115 (T): CA 61.125 61.125 60.969 0.156 RESID 115 (T): CB 70.288 70.288 71.265 -0.977 RESID 115 (T): H 7.828 7.828 7.993 -0.165 RESID 116 (L): N 123.832 123.832 121.916 1.916 RESID 116 (L): HA 4.306 4.306 4.532 -0.226 RESID 116 (L): CA 54.883 54.883 54.346 0.536 RESID 116 (L): CB 42.795 42.795 44.249 -1.454 RESID 116 (L): H 8.741 8.741 8.425 0.316 RESID 117 (K): N 124.713 124.713 125.833 -1.120 RESID 117 (K): HA 4.413 4.413 4.309 0.104 RESID 117 (K): CA 55.551 55.551 56.191 -0.639 RESID 117 (K): CB 32.551 32.551 31.150 1.401 RESID 117 (K): H 8.479 8.479 8.619 -0.140 RESID 118 (V): N 122.419 122.419 122.107 0.312 RESID 118 (V): HA 4.242 4.242 4.629 -0.387 RESID 118 (V): CA 61.955 61.955 61.331 0.624 RESID 118 (V): CB 32.837 32.837 32.533 0.304 RESID 118 (V): H 8.268 8.268 8.282 -0.014 N HA C CA CB H RESID 25 (P): ----- 0.278 ----- 0.388 1.986 ----- RESID 26 (N): -0.181 -0.213 ----- 0.455 2.237 0.856 RESID 27 (L): -1.308 -0.220 ----- -0.956 0.709 -0.662 RESID 28 (A): -3.711 -0.317 ----- -0.320 2.177 0.203 RESID 29 (G): -0.340 ----- ----- 0.044 ----- -0.467 RESID 30 (A): 1.783 -0.206 ----- 1.012 -0.285 0.505 RESID 31 (V): -5.480 0.102 ----- -0.529 2.405 -0.137 RESID 32 (E): 2.736 -0.069 ----- -0.115 -0.884 0.716 RESID 33 (F): ----- 0.076 ----- -0.148 -0.608 ----- RESID 34 (S): -1.057 -0.037 ----- 0.555 -0.315 0.416 RESID 35 (D): 0.620 0.033 ----- 0.079 1.052 -0.532 RESID 36 (V): 3.721 -0.318 ----- 2.525 0.771 0.472 RESID 37 (K): -0.099 -0.127 ----- 0.834 0.883 0.569 RESID 38 (T): -1.090 -0.195 ----- 0.547 -0.079 0.015 RESID 39 (L): 1.742 0.059 ----- 0.682 1.589 0.257 RESID 40 (L): -1.759 0.241 ----- 0.020 1.332 0.439 RESID 41 (K): -1.426 0.024 ----- -0.040 -0.916 0.207 RESID 42 (E): 4.634 -0.321 ----- 1.623 0.329 0.472 RESID 43 (W): 1.276 -1.439 ----- -1.811 -0.756 0.305 RESID 44 (I): -1.004 -1.016 ----- 1.273 0.407 0.086 RESID 45 (T): -5.962 -0.209 ----- -1.331 1.148 0.066 RESID 46 (T): -6.196 0.370 ----- -2.727 1.730 -0.578 RESID 47 (I): 3.408 0.153 ----- -1.951 -4.189 0.184 RESID 48 (S): -1.820 -0.269 ----- -0.040 -0.620 -0.203 RESID 49 (D): -1.472 0.076 ----- -0.435 -0.019 -0.587 RESID 50 (P): ----- -0.301 ----- -0.760 -0.836 ----- RESID 51 (M): 1.179 -0.239 ----- 0.941 -1.344 0.940 RESID 52 (E): ----- 0.106 ----- 0.650 0.145 ----- RESID 53 (E): -1.994 -0.007 ----- 0.196 0.866 1.241 RESID 54 (D): -1.818 0.651 ----- 0.772 1.728 -1.011 RESID 55 (I): 2.403 -0.120 ----- 1.899 0.054 -0.078 RESID 56 (L): -2.989 -0.068 ----- -0.170 -0.752 1.086 RESID 57 (Q): 2.757 0.021 ----- 1.890 0.028 -0.243 RESID 58 (V): 3.958 -0.182 ----- 1.780 -0.112 0.376 RESID 59 (V): -0.408 -0.217 ----- 1.161 0.094 0.539 RESID 60 (R): 3.145 -0.015 ----- 0.050 0.266 0.667 RESID 61 (Y): -1.051 0.228 ----- -0.793 -0.152 0.389 RESID 62 (C): -2.711 -0.302 ----- 0.258 -0.168 -0.400 RESID 63 (T): -0.004 -0.171 ----- 1.243 0.008 0.103 RESID 64 (D): 5.075 -0.119 ----- 0.618 -0.905 1.323 RESID 65 (L): -1.452 -0.097 ----- 0.327 -0.021 0.309 RESID 66 (I): -0.176 -0.444 ----- 0.396 -0.299 0.241 RESID 67 (E): 5.420 -0.079 ----- 1.271 -0.271 0.595 RESID 68 (E): -0.069 -0.021 ----- -0.782 -0.514 -0.438 RESID 69 (K): 0.826 -0.509 ----- 0.228 0.263 0.349 RESID 70 (D): 4.059 0.162 ----- -2.069 -2.448 0.027 RESID 71 (L): -0.239 0.005 ----- -0.851 -0.873 -0.617 RESID 72 (E): 1.700 0.169 ----- 0.174 0.281 0.045 RESID 73 (K): 1.475 -0.171 ----- 1.409 0.266 -0.070 RESID 74 (L): -5.958 -0.136 ----- -0.695 -0.332 0.032 RESID 75 (D): -0.855 -0.199 ----- 0.028 1.561 -0.093 RESID 76 (L): -3.888 -0.278 ----- 0.265 -0.269 0.113 RESID 77 (V): 0.758 0.193 ----- -0.393 0.009 0.085 RESID 78 (I): 1.735 0.025 ----- -0.979 -1.334 -0.002 RESID 79 (K): -0.692 -0.100 ----- 1.455 1.125 0.606 RESID 80 (Y): -0.568 0.174 ----- 0.490 0.085 0.400 RESID 81 (M): 0.028 -0.347 ----- 1.674 1.349 -0.284 RESID 82 (K): -1.136 -0.735 ----- -0.012 0.831 0.590 RESID 83 (R): -1.683 -0.089 ----- -0.405 0.278 -0.495 RESID 84 (L): -4.134 -0.108 ----- -0.192 1.172 0.226 RESID 85 (M): -0.441 0.052 ----- 0.969 0.008 0.493 RESID 86 (Q): 0.228 0.223 ----- -1.186 -1.569 -0.666 RESID 87 (Q): 0.176 0.031 ----- -0.113 0.393 -0.291 RESID 88 (S): -3.448 0.153 ----- -1.263 -0.093 -0.135 RESID 89 (V): -0.379 0.140 ----- -1.568 -0.336 -0.338 RESID 90 (E): 1.752 0.021 ----- -0.130 -0.041 0.386 RESID 91 (S): ----- 0.118 ----- -0.909 0.644 ----- RESID 92 (V): ----- 0.326 ----- -0.520 -0.295 ----- RESID 93 (W): 2.296 0.209 ----- -0.634 0.685 0.097 RESID 94 (N): 2.326 -0.062 ----- 0.397 0.234 -0.480 RESID 95 (M): -1.621 -0.028 ----- -0.104 -0.115 0.217 RESID 96 (A): 0.102 0.069 ----- 0.099 -0.633 0.176 RESID 97 (F): -1.218 -0.083 ----- 1.706 -0.939 0.257 RESID 98 (D): -1.131 0.108 ----- 0.930 -0.237 -0.066 RESID 99 (F): -0.996 0.141 ----- -0.523 0.276 -0.192 RESID 100 (I): 3.263 -0.076 ----- 0.606 0.700 0.527 RESID 101 (L): -1.055 -0.076 ----- 0.043 -0.568 1.079 RESID 102 (D): -0.442 -0.097 ----- 0.818 0.187 0.092 RESID 103 (N): -0.604 -0.481 ----- 1.978 -0.131 0.149 RESID 104 (V): -2.224 -0.270 ----- -0.098 0.011 -0.265 RESID 105 (Q): 0.402 0.439 ----- 0.165 0.569 0.698 RESID 106 (V): -1.312 -0.029 ----- 0.385 0.208 -0.043 RESID 107 (V): 0.604 0.067 ----- 0.579 -0.502 0.050 RESID 108 (L): 4.347 -0.168 ----- 0.698 0.448 0.284 RESID 109 (Q): 0.570 -0.158 ----- 0.229 -0.514 0.615 RESID 110 (Q): 0.418 -0.006 ----- -0.133 0.094 0.198 RESID 111 (T): -0.471 -0.026 ----- 0.424 -0.201 0.540 RESID 112 (Y): 0.300 0.108 ----- -0.561 0.774 0.022 RESID 113 (G): 4.145 ----- ----- 0.916 ----- 0.136 RESID 114 (S): -1.311 0.003 ----- 0.200 0.629 -0.399 RESID 115 (T): 0.394 -0.157 ----- 0.156 -0.977 -0.165 RESID 116 (L): 1.916 -0.226 ----- 0.536 -1.454 0.316 RESID 117 (K): -1.120 0.104 ----- -0.639 1.401 -0.140 RESID 118 (V): 0.312 -0.387 ----- 0.624 0.304 -0.014 DATA CS_STAT_INFO N RMS: 2.405 ppm Count: 89 Average Difference: 0.063 +/- 2.418 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 97 Average Difference: 0.067 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.956 ppm Count: 95 Average Difference: -0.167 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 93 Average Difference: -0.084 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 89 Average Difference: -0.134 +/- 0.451 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 123.853 -0.545 RESID 24 (A): HA 4.544 4.544 4.734 -0.190 RESID 24 (A): CA 50.311 50.311 49.953 0.358 RESID 24 (A): CB 18.597 18.597 19.044 -0.447 RESID 24 (A): H 7.820 7.820 8.259 -0.439 RESID 25 (P): HA 4.638 4.638 4.358 0.280 RESID 25 (P): CA 63.251 63.251 62.982 0.269 RESID 25 (P): CB 31.862 31.862 30.320 1.542 RESID 26 (N): N 120.016 120.016 121.041 -1.025 RESID 26 (N): HA 5.227 5.227 5.478 -0.251 RESID 26 (N): CA 52.623 52.623 52.221 0.402 RESID 26 (N): CB 44.139 44.139 42.279 1.860 RESID 26 (N): H 9.079 9.079 8.148 0.931 RESID 27 (L): N 123.375 123.375 124.057 -0.682 RESID 27 (L): HA 4.237 4.237 4.456 -0.219 RESID 27 (L): CA 52.303 52.303 53.210 -0.907 RESID 27 (L): CB 42.817 42.817 42.749 0.068 RESID 27 (L): H 8.098 8.098 8.522 -0.424 RESID 28 (A): N 126.889 126.889 129.510 -2.621 RESID 28 (A): HA 3.674 3.674 3.957 -0.283 RESID 28 (A): CA 52.381 52.381 52.620 -0.239 RESID 28 (A): CB 18.929 18.929 17.051 1.878 RESID 28 (A): H 9.215 9.215 9.011 0.204 RESID 29 (G): N 102.532 102.532 101.715 0.817 RESID 29 (G): CA 44.838 44.838 44.718 0.121 RESID 29 (G): H 7.943 7.943 8.315 -0.372 RESID 30 (A): N 125.002 125.002 122.092 2.910 RESID 30 (A): HA 4.251 4.251 4.822 -0.571 RESID 30 (A): CA 52.148 52.148 50.610 1.538 RESID 30 (A): CB 19.434 19.434 20.279 -0.845 RESID 30 (A): H 8.040 8.040 7.620 0.420 RESID 31 (V): N 119.492 119.492 124.774 -5.282 RESID 31 (V): HA 4.268 4.268 4.077 0.191 RESID 31 (V): CA 62.397 62.397 63.790 -1.393 RESID 31 (V): CB 34.958 34.958 32.539 2.419 RESID 31 (V): H 8.415 8.415 8.635 -0.220 RESID 32 (E): N 122.142 122.142 119.038 3.104 RESID 32 (E): HA 4.274 4.274 4.296 -0.022 RESID 32 (E): CA 56.196 56.196 56.255 -0.059 RESID 32 (E): CB 29.339 29.339 30.350 -1.011 RESID 32 (E): H 8.757 8.757 7.903 0.854 RESID 33 (F): HA 4.255 4.255 4.218 0.037 RESID 33 (F): CA 61.336 61.336 61.486 -0.150 RESID 33 (F): CB 38.644 38.644 39.302 -0.658 RESID 34 (S): N 112.028 112.028 113.390 -1.362 RESID 34 (S): HA 3.652 3.652 3.671 -0.019 RESID 34 (S): CA 61.642 61.642 61.217 0.425 RESID 34 (S): CB 61.807 61.807 62.046 -0.239 RESID 34 (S): H 8.902 8.902 8.597 0.305 RESID 35 (D): N 121.321 121.321 120.132 1.189 RESID 35 (D): HA 4.498 4.498 4.467 0.031 RESID 35 (D): CA 56.560 56.560 56.023 0.537 RESID 35 (D): CB 41.227 41.227 40.350 0.877 RESID 35 (D): H 6.930 6.930 8.369 -1.439 RESID 36 (V): N 123.532 123.532 119.845 3.687 RESID 36 (V): HA 3.248 3.248 3.445 -0.197 RESID 36 (V): CA 67.358 67.358 66.497 0.861 RESID 36 (V): CB 32.092 32.092 31.848 0.244 RESID 36 (V): H 8.014 8.014 7.420 0.594 RESID 37 (K): N 118.036 118.036 117.865 0.171 RESID 37 (K): HA 3.467 3.467 3.582 -0.115 RESID 37 (K): CA 60.249 60.249 59.271 0.978 RESID 37 (K): CB 31.309 31.309 30.472 0.837 RESID 37 (K): H 8.384 8.384 7.781 0.603 RESID 38 (T): N 115.765 115.765 116.476 -0.711 RESID 38 (T): HA 3.872 3.872 4.087 -0.215 RESID 38 (T): CA 66.652 66.652 66.470 0.182 RESID 38 (T): CB 68.664 68.664 68.608 0.056 RESID 38 (T): H 7.344 7.344 7.379 -0.035 RESID 39 (L): N 123.362 123.362 121.600 1.762 RESID 39 (L): HA 4.347 4.347 4.428 -0.081 RESID 39 (L): CA 58.257 58.257 57.517 0.740 RESID 39 (L): CB 43.306 43.306 41.793 1.513 RESID 39 (L): H 7.701 7.701 7.363 0.338 RESID 40 (L): N 118.128 118.128 119.757 -1.629 RESID 40 (L): HA 4.375 4.375 4.186 0.189 RESID 40 (L): CA 58.311 58.311 58.201 0.110 RESID 40 (L): CB 42.788 42.788 41.438 1.350 RESID 40 (L): H 8.434 8.434 7.880 0.554 RESID 41 (K): N 117.838 117.838 119.494 -1.656 RESID 41 (K): HA 3.862 3.862 3.840 0.022 RESID 41 (K): CA 59.896 59.896 59.977 -0.081 RESID 41 (K): CB 31.696 31.696 32.625 -0.929 RESID 41 (K): H 8.571 8.571 8.446 0.125 RESID 42 (E): N 122.248 122.248 117.252 4.996 RESID 42 (E): HA 3.891 3.891 4.214 -0.323 RESID 42 (E): CA 59.946 59.946 58.257 1.689 RESID 42 (E): CB 29.603 29.603 29.338 0.265 RESID 42 (E): H 8.276 8.276 7.763 0.513 RESID 43 (W): N 123.115 123.115 121.906 1.209 RESID 43 (W): HA 3.025 3.025 4.460 -1.435 RESID 43 (W): CA 58.805 58.805 60.590 -1.785 RESID 43 (W): CB 28.652 28.652 29.385 -0.733 RESID 43 (W): H 8.318 8.318 8.015 0.303 RESID 44 (I): N 112.941 112.941 113.907 -0.966 RESID 44 (I): HA 2.539 2.539 3.527 -0.988 RESID 44 (I): CA 62.441 62.441 61.076 1.365 RESID 44 (I): CB 38.393 38.393 38.048 0.345 RESID 44 (I): H 7.567 7.567 7.443 0.124 RESID 45 (T): N 106.451 106.451 112.950 -6.499 RESID 45 (T): HA 4.080 4.080 4.283 -0.203 RESID 45 (T): CA 63.681 63.681 64.228 -0.547 RESID 45 (T): CB 70.147 70.147 69.413 0.734 RESID 45 (T): H 7.653 7.653 7.574 0.079 RESID 46 (T): N 110.600 110.600 116.164 -5.564 RESID 46 (T): HA 4.557 4.557 4.268 0.289 RESID 46 (T): CA 62.972 62.972 64.545 -1.573 RESID 46 (T): CB 71.039 71.039 69.361 1.678 RESID 46 (T): H 7.502 7.502 8.204 -0.702 RESID 47 (I): N 124.370 124.370 121.266 3.104 RESID 47 (I): HA 4.473 4.473 4.358 0.115 RESID 47 (I): CA 58.603 58.603 60.714 -2.111 RESID 47 (I): CB 36.501 36.501 40.655 -4.154 RESID 47 (I): H 7.533 7.533 7.390 0.143 RESID 48 (S): N 119.846 119.846 121.280 -1.434 RESID 48 (S): HA 4.498 4.498 4.650 -0.152 RESID 48 (S): CA 59.280 59.280 59.051 0.229 RESID 48 (S): CB 63.813 63.813 64.501 -0.688 RESID 48 (S): H 8.423 8.423 8.760 -0.337 RESID 49 (D): N 119.475 119.475 121.091 -1.616 RESID 49 (D): HA 4.799 4.799 4.746 0.053 RESID 49 (D): CA 50.804 50.804 51.331 -0.527 RESID 49 (D): CB 41.481 41.481 40.927 0.554 RESID 49 (D): H 7.298 7.298 8.116 -0.818 RESID 50 (P): HA 4.168 4.168 4.518 -0.350 RESID 50 (P): CA 61.912 61.912 62.644 -0.732 RESID 50 (P): CB 31.747 31.747 32.645 -0.898 RESID 51 (M): N 121.983 121.983 120.251 1.732 RESID 51 (M): HA 4.492 4.492 4.609 -0.117 RESID 51 (M): CA 55.165 55.165 54.385 0.780 RESID 51 (M): CB 33.974 33.974 34.837 -0.863 RESID 51 (M): H 9.258 9.258 8.393 0.865 RESID 52 (E): HA 3.832 3.832 3.724 0.108 RESID 52 (E): CA 60.499 60.499 59.870 0.629 RESID 52 (E): CB 29.723 29.723 29.592 0.131 RESID 53 (E): N 116.755 116.755 118.261 -1.506 RESID 53 (E): HA 4.065 4.065 4.137 -0.072 RESID 53 (E): CA 60.171 60.171 59.274 0.897 RESID 53 (E): CB 29.644 29.644 29.018 0.626 RESID 53 (E): H 9.834 9.834 8.639 1.195 RESID 54 (D): N 117.972 117.972 120.279 -2.307 RESID 54 (D): HA 4.998 4.998 4.404 0.594 RESID 54 (D): CA 58.061 58.061 57.273 0.788 RESID 54 (D): CB 42.266 42.266 41.078 1.188 RESID 54 (D): H 7.348 7.348 7.594 -0.246 RESID 55 (I): N 122.004 122.004 120.177 1.827 RESID 55 (I): HA 3.935 3.935 4.050 -0.115 RESID 55 (I): CA 66.531 66.531 64.774 1.757 RESID 55 (I): CB 38.139 38.139 38.087 0.052 RESID 55 (I): H 8.081 8.081 8.339 -0.258 RESID 56 (L): N 117.547 117.547 120.254 -2.707 RESID 56 (L): HA 4.150 4.150 4.183 -0.033 RESID 56 (L): CA 57.935 57.935 58.081 -0.145 RESID 56 (L): CB 40.977 40.977 41.635 -0.658 RESID 56 (L): H 8.770 8.770 7.803 0.967 RESID 57 (Q): N 119.917 119.917 116.952 2.965 RESID 57 (Q): HA 4.066 4.066 4.027 0.039 RESID 57 (Q): CA 60.371 60.371 58.727 1.644 RESID 57 (Q): CB 27.940 27.940 28.311 -0.371 RESID 57 (Q): H 7.734 7.734 7.716 0.018 RESID 58 (V): N 122.347 122.347 118.432 3.915 RESID 58 (V): HA 3.615 3.615 3.774 -0.159 RESID 58 (V): CA 67.230 67.230 66.206 1.024 RESID 58 (V): CB 31.272 31.272 31.642 -0.370 RESID 58 (V): H 7.727 7.727 7.453 0.274 RESID 59 (V): N 121.131 121.131 121.212 -0.081 RESID 59 (V): HA 3.406 3.406 3.733 -0.327 RESID 59 (V): CA 68.048 68.048 66.357 1.691 RESID 59 (V): CB 31.542 31.542 30.936 0.606 RESID 59 (V): H 8.341 8.341 7.753 0.588 RESID 60 (R): N 120.942 120.942 118.087 2.855 RESID 60 (R): HA 4.115 4.115 4.149 -0.034 RESID 60 (R): CA 58.413 58.413 58.591 -0.178 RESID 60 (R): CB 29.741 29.741 29.560 0.181 RESID 60 (R): H 8.457 8.457 7.894 0.563 RESID 61 (Y): N 120.718 120.718 121.676 -0.958 RESID 61 (Y): HA 4.566 4.566 4.328 0.238 RESID 61 (Y): CA 60.754 60.754 61.630 -0.875 RESID 61 (Y): CB 38.353 38.353 38.508 -0.155 RESID 61 (Y): H 7.833 7.833 7.490 0.343 RESID 62 (C): N 114.924 114.924 117.642 -2.718 RESID 62 (C): HA 3.673 3.673 3.928 -0.255 RESID 62 (C): CA 64.281 64.281 64.221 0.060 RESID 62 (C): CB 27.717 27.717 28.231 -0.514 RESID 62 (C): H 8.079 8.079 8.320 -0.241 RESID 63 (T): N 114.103 114.103 113.947 0.156 RESID 63 (T): HA 3.852 3.852 3.993 -0.141 RESID 63 (T): CA 66.871 66.871 66.055 0.816 RESID 63 (T): CB 67.762 67.762 68.284 -0.522 RESID 63 (T): H 8.721 8.721 8.549 0.172 RESID 64 (D): N 126.664 126.664 120.648 6.016 RESID 64 (D): HA 4.421 4.421 4.544 -0.123 RESID 64 (D): CA 57.784 57.784 56.763 1.021 RESID 64 (D): CB 39.241 39.241 40.263 -1.022 RESID 64 (D): H 8.771 8.771 7.415 1.356 RESID 65 (L): N 119.722 119.722 120.499 -0.777 RESID 65 (L): HA 3.872 3.872 3.962 -0.090 RESID 65 (L): CA 58.251 58.251 58.058 0.193 RESID 65 (L): CB 41.490 41.490 41.695 -0.205 RESID 65 (L): H 7.850 7.850 7.524 0.326 RESID 66 (I): N 119.189 119.189 117.988 1.201 RESID 66 (I): HA 3.398 3.398 3.955 -0.557 RESID 66 (I): CA 66.198 66.198 65.431 0.767 RESID 66 (I): CB 37.730 37.730 38.004 -0.274 RESID 66 (I): H 7.636 7.636 7.339 0.297 RESID 67 (E): N 123.166 123.166 117.693 5.473 RESID 67 (E): HA 3.995 3.995 4.113 -0.118 RESID 67 (E): CA 59.595 59.595 58.317 1.278 RESID 67 (E): CB 29.183 29.183 29.226 -0.042 RESID 67 (E): H 8.512 8.512 7.711 0.801 RESID 68 (E): N 116.524 116.524 116.958 -0.434 RESID 68 (E): HA 4.295 4.295 4.327 -0.032 RESID 68 (E): CA 55.778 55.778 55.913 -0.135 RESID 68 (E): CB 29.535 29.535 29.740 -0.205 RESID 68 (E): H 7.633 7.633 7.986 -0.353 RESID 69 (K): N 116.625 116.625 115.392 1.233 RESID 69 (K): HA 3.645 3.645 4.107 -0.462 RESID 69 (K): CA 57.369 57.369 56.876 0.493 RESID 69 (K): CB 29.800 29.800 29.336 0.464 RESID 69 (K): H 8.066 8.066 7.847 0.219 RESID 70 (D): N 122.727 122.727 118.524 4.203 RESID 70 (D): HA 5.040 5.040 4.887 0.153 RESID 70 (D): CA 51.396 51.396 53.365 -1.969 RESID 70 (D): CB 38.761 38.761 41.208 -2.447 RESID 70 (D): H 8.483 8.483 8.524 -0.041 RESID 71 (L): N 119.712 119.712 119.984 -0.272 RESID 71 (L): HA 3.881 3.881 3.846 0.035 RESID 71 (L): CA 56.512 56.512 57.434 -0.921 RESID 71 (L): CB 40.247 40.247 41.214 -0.967 RESID 71 (L): H 7.515 7.515 8.245 -0.730 RESID 72 (E): N 121.320 121.320 119.862 1.458 RESID 72 (E): HA 4.048 4.048 3.857 0.191 RESID 72 (E): CA 59.506 59.506 59.564 -0.058 RESID 72 (E): CB 29.319 29.319 29.276 0.042 RESID 72 (E): H 8.561 8.561 8.569 -0.008 RESID 73 (K): N 119.338 119.338 117.542 1.796 RESID 73 (K): HA 3.737 3.737 3.925 -0.188 RESID 73 (K): CA 59.508 59.508 58.168 1.340 RESID 73 (K): CB 32.369 32.369 32.176 0.193 RESID 73 (K): H 7.448 7.448 7.514 -0.066 RESID 74 (L): N 117.830 117.830 123.881 -6.051 RESID 74 (L): HA 3.880 3.880 4.038 -0.158 RESID 74 (L): CA 57.942 57.942 58.768 -0.826 RESID 74 (L): CB 41.496 41.496 41.805 -0.309 RESID 74 (L): H 7.516 7.516 7.458 0.058 RESID 75 (D): N 117.736 117.736 118.702 -0.966 RESID 75 (D): HA 4.242 4.242 4.428 -0.186 RESID 75 (D): CA 57.852 57.852 58.133 -0.281 RESID 75 (D): CB 42.323 42.323 40.584 1.739 RESID 75 (D): H 7.828 7.828 7.970 -0.142 RESID 76 (L): N 116.254 116.254 119.795 -3.541 RESID 76 (L): HA 3.910 3.910 4.168 -0.258 RESID 76 (L): CA 57.957 57.957 57.763 0.194 RESID 76 (L): CB 41.827 41.827 41.986 -0.159 RESID 76 (L): H 7.454 7.454 7.351 0.103 RESID 77 (V): N 120.653 120.653 119.459 1.194 RESID 77 (V): HA 3.964 3.964 3.769 0.195 RESID 77 (V): CA 66.879 66.879 67.392 -0.513 RESID 77 (V): CB 32.019 32.019 31.942 0.077 RESID 77 (V): H 8.626 8.626 8.529 0.097 RESID 78 (I): N 122.189 122.189 120.654 1.535 RESID 78 (I): HA 3.986 3.986 3.967 0.019 RESID 78 (I): CA 63.840 63.840 64.506 -0.666 RESID 78 (I): CB 35.672 35.672 36.998 -1.327 RESID 78 (I): H 8.755 8.755 8.947 -0.192 RESID 79 (K): N 119.030 119.030 120.148 -1.118 RESID 79 (K): HA 3.881 3.881 3.999 -0.118 RESID 79 (K): CA 60.438 60.438 59.007 1.431 RESID 79 (K): CB 32.622 32.622 31.666 0.956 RESID 79 (K): H 8.413 8.413 7.972 0.441 RESID 80 (Y): N 121.226 121.226 121.411 -0.185 RESID 80 (Y): HA 4.308 4.308 4.250 0.058 RESID 80 (Y): CA 62.004 62.004 61.314 0.690 RESID 80 (Y): CB 39.011 39.011 39.309 -0.298 RESID 80 (Y): H 8.205 8.205 7.751 0.454 RESID 81 (M): N 116.428 116.428 117.621 -1.193 RESID 81 (M): HA 3.711 3.711 4.158 -0.447 RESID 81 (M): CA 60.733 60.733 58.901 1.832 RESID 81 (M): CB 33.894 33.894 32.968 0.926 RESID 81 (M): H 8.578 8.578 8.645 -0.067 RESID 82 (K): N 119.778 119.778 119.262 0.516 RESID 82 (K): HA 2.693 2.693 3.319 -0.626 RESID 82 (K): CA 59.983 59.983 58.531 1.452 RESID 82 (K): CB 32.791 32.791 31.080 1.711 RESID 82 (K): H 8.594 8.594 8.411 0.183 RESID 83 (R): N 116.474 116.474 119.268 -2.794 RESID 83 (R): HA 3.854 3.854 4.052 -0.198 RESID 83 (R): CA 58.481 58.481 58.508 -0.027 RESID 83 (R): CB 29.602 29.602 29.669 -0.067 RESID 83 (R): H 7.145 7.145 7.360 -0.215 RESID 84 (L): N 116.576 116.576 120.947 -4.371 RESID 84 (L): HA 3.828 3.828 3.920 -0.092 RESID 84 (L): CA 56.934 56.934 57.081 -0.147 RESID 84 (L): CB 43.039 43.039 41.915 1.124 RESID 84 (L): H 7.284 7.284 7.048 0.236 RESID 85 (M): N 115.841 115.841 114.914 0.927 RESID 85 (M): HA 3.756 3.756 3.604 0.152 RESID 85 (M): CA 59.260 59.260 58.228 1.032 RESID 85 (M): CB 32.487 32.487 32.296 0.191 RESID 85 (M): H 8.683 8.683 7.794 0.889 RESID 86 (Q): N 114.640 114.640 114.408 0.232 RESID 86 (Q): HA 4.361 4.361 4.129 0.232 RESID 86 (Q): CA 56.857 56.857 57.483 -0.626 RESID 86 (Q): CB 27.630 27.630 29.359 -1.729 RESID 86 (Q): H 7.513 7.513 7.488 0.025 RESID 87 (Q): N 117.352 117.352 116.943 0.409 RESID 87 (Q): HA 4.222 4.222 4.186 0.036 RESID 87 (Q): CA 56.334 56.334 56.426 -0.092 RESID 87 (Q): CB 29.139 29.139 28.707 0.432 RESID 87 (Q): H 7.277 7.277 7.542 -0.265 RESID 88 (S): N 113.778 113.778 116.602 -2.824 RESID 88 (S): HA 4.431 4.431 4.234 0.197 RESID 88 (S): CA 58.372 58.372 59.520 -1.149 RESID 88 (S): CB 63.525 63.525 63.692 -0.167 RESID 88 (S): H 7.482 7.482 7.567 -0.085 RESID 89 (V): N 120.934 120.934 118.662 2.272 RESID 89 (V): HA 4.163 4.163 4.142 0.021 RESID 89 (V): CA 62.661 62.661 63.299 -0.638 RESID 89 (V): CB 31.972 31.972 32.531 -0.559 RESID 89 (V): H 8.188 8.188 8.492 -0.304 RESID 90 (E): N 120.714 120.714 120.000 0.714 RESID 90 (E): HA 4.441 4.441 4.449 -0.008 RESID 90 (E): CA 55.945 55.945 55.819 0.126 RESID 90 (E): CB 29.607 29.607 29.596 0.011 RESID 90 (E): H 8.411 8.411 8.147 0.264 RESID 91 (S): HA 4.451 4.451 4.234 0.217 RESID 91 (S): CA 59.681 59.681 60.695 -1.014 RESID 91 (S): CB 63.893 63.893 63.146 0.747 RESID 92 (V): HA 4.012 4.012 3.743 0.269 RESID 92 (V): CA 64.738 64.738 64.113 0.625 RESID 92 (V): CB 31.013 31.013 30.890 0.123 RESID 93 (W): N 121.614 121.614 119.483 2.131 RESID 93 (W): HA 4.499 4.499 4.250 0.249 RESID 93 (W): CA 59.676 59.676 60.512 -0.836 RESID 93 (W): CB 29.857 29.857 29.117 0.740 RESID 93 (W): H 7.551 7.551 7.443 0.108 RESID 94 (N): N 119.013 119.013 117.069 1.944 RESID 94 (N): HA 4.395 4.395 4.467 -0.072 RESID 94 (N): CA 57.238 57.238 57.029 0.209 RESID 94 (N): CB 38.747 38.747 38.443 0.304 RESID 94 (N): H 7.794 7.794 8.275 -0.481 RESID 95 (M): N 117.158 117.158 118.465 -1.307 RESID 95 (M): HA 4.346 4.346 4.383 -0.037 RESID 95 (M): CA 58.445 58.445 58.459 -0.014 RESID 95 (M): CB 32.436 32.436 32.470 -0.034 RESID 95 (M): H 7.751 7.751 7.508 0.243 RESID 96 (A): N 123.406 123.406 123.265 0.141 RESID 96 (A): HA 4.207 4.207 4.134 0.073 RESID 96 (A): CA 55.445 55.445 55.305 0.140 RESID 96 (A): CB 17.505 17.505 18.142 -0.637 RESID 96 (A): H 7.920 7.920 7.864 0.056 RESID 97 (F): N 117.830 117.830 119.003 -1.173 RESID 97 (F): HA 4.204 4.204 4.381 -0.177 RESID 97 (F): CA 62.853 62.853 60.266 2.587 RESID 97 (F): CB 38.147 38.147 39.060 -0.913 RESID 97 (F): H 8.431 8.431 8.225 0.206 RESID 98 (D): N 118.570 118.570 119.954 -1.384 RESID 98 (D): HA 4.248 4.248 4.114 0.134 RESID 98 (D): CA 57.702 57.702 57.135 0.567 RESID 98 (D): CB 40.400 40.400 40.709 -0.309 RESID 98 (D): H 7.805 7.805 7.752 0.053 RESID 99 (F): N 119.874 119.874 120.993 -1.119 RESID 99 (F): HA 4.294 4.294 4.169 0.125 RESID 99 (F): CA 61.183 61.183 61.654 -0.471 RESID 99 (F): CB 39.482 39.482 39.270 0.212 RESID 99 (F): H 7.920 7.920 8.125 -0.205 RESID 100 (I): N 122.589 122.589 119.330 3.259 RESID 100 (I): HA 3.403 3.403 3.466 -0.063 RESID 100 (I): CA 66.097 66.097 65.656 0.441 RESID 100 (I): CB 38.692 38.692 37.988 0.704 RESID 100 (I): H 8.573 8.573 7.718 0.855 RESID 101 (L): N 119.531 119.531 120.391 -0.860 RESID 101 (L): HA 3.714 3.714 3.787 -0.073 RESID 101 (L): CA 57.998 57.998 58.142 -0.144 RESID 101 (L): CB 40.707 40.707 41.236 -0.529 RESID 101 (L): H 8.716 8.716 7.531 1.185 RESID 102 (D): N 118.371 118.371 118.269 0.102 RESID 102 (D): HA 4.251 4.251 4.348 -0.097 RESID 102 (D): CA 57.493 57.493 56.676 0.817 RESID 102 (D): CB 40.779 40.779 40.631 0.148 RESID 102 (D): H 8.343 8.343 8.292 0.051 RESID 103 (N): N 115.409 115.409 116.025 -0.616 RESID 103 (N): HA 4.133 4.133 4.629 -0.496 RESID 103 (N): CA 57.079 57.079 55.146 1.933 RESID 103 (N): CB 39.990 39.990 40.232 -0.242 RESID 103 (N): H 7.393 7.393 7.353 0.040 RESID 104 (V): N 119.972 119.972 122.154 -2.182 RESID 104 (V): HA 3.417 3.417 3.707 -0.290 RESID 104 (V): CA 66.949 66.949 67.009 -0.060 RESID 104 (V): CB 31.822 31.822 31.855 -0.033 RESID 104 (V): H 8.299 8.299 8.606 -0.307 RESID 105 (Q): N 118.449 118.449 118.100 0.349 RESID 105 (Q): HA 4.394 4.394 3.978 0.416 RESID 105 (Q): CA 59.020 59.020 58.728 0.291 RESID 105 (Q): CB 28.590 28.590 27.918 0.672 RESID 105 (Q): H 8.763 8.763 8.042 0.721 RESID 106 (V): N 118.643 118.643 119.875 -1.232 RESID 106 (V): HA 3.714 3.714 3.756 -0.042 RESID 106 (V): CA 66.408 66.408 66.101 0.307 RESID 106 (V): CB 31.697 31.697 31.424 0.273 RESID 106 (V): H 7.607 7.607 7.586 0.021 RESID 107 (V): N 120.205 120.205 119.765 0.440 RESID 107 (V): HA 3.729 3.729 3.769 -0.040 RESID 107 (V): CA 66.373 66.373 65.339 1.034 RESID 107 (V): CB 31.318 31.318 31.793 -0.474 RESID 107 (V): H 7.329 7.329 7.326 0.003 RESID 108 (L): N 123.706 123.706 118.919 4.787 RESID 108 (L): HA 4.023 4.023 4.261 -0.238 RESID 108 (L): CA 58.902 58.902 57.979 0.923 RESID 108 (L): CB 41.975 41.975 41.585 0.390 RESID 108 (L): H 8.742 8.742 8.164 0.578 RESID 109 (Q): N 119.622 119.622 118.837 0.785 RESID 109 (Q): HA 3.981 3.981 4.193 -0.212 RESID 109 (Q): CA 59.066 59.066 58.967 0.099 RESID 109 (Q): CB 28.267 28.267 28.666 -0.399 RESID 109 (Q): H 8.456 8.456 7.799 0.657 RESID 110 (Q): N 117.492 117.492 117.350 0.142 RESID 110 (Q): HA 4.074 4.074 4.074 -0.000 RESID 110 (Q): CA 58.076 58.076 58.169 -0.093 RESID 110 (Q): CB 28.692 28.692 28.555 0.137 RESID 110 (Q): H 8.060 8.060 7.873 0.187 RESID 111 (T): N 112.944 112.944 114.344 -1.400 RESID 111 (T): HA 4.017 4.017 4.062 -0.045 RESID 111 (T): CA 65.020 65.020 64.534 0.486 RESID 111 (T): CB 69.543 69.543 69.299 0.244 RESID 111 (T): H 7.934 7.934 7.472 0.462 RESID 112 (Y): N 118.273 118.273 117.916 0.357 RESID 112 (Y): HA 4.697 4.697 4.545 0.152 RESID 112 (Y): CA 58.420 58.420 58.033 0.387 RESID 112 (Y): CB 40.341 40.341 40.323 0.018 RESID 112 (Y): H 8.404 8.404 7.972 0.432 RESID 113 (G): N 109.593 109.593 106.514 3.079 RESID 113 (G): CA 46.009 46.009 45.015 0.994 RESID 113 (G): H 7.990 7.990 7.815 0.175 RESID 114 (S): N 113.965 113.965 114.354 -0.389 RESID 114 (S): HA 4.630 4.630 4.683 -0.053 RESID 114 (S): CA 57.356 57.356 57.602 -0.246 RESID 114 (S): CB 64.543 64.543 65.269 -0.726 RESID 114 (S): H 7.636 7.636 7.842 -0.206 RESID 115 (T): N 110.456 110.456 112.349 -1.893 RESID 115 (T): HA 4.406 4.406 4.543 -0.137 RESID 115 (T): CA 61.125 61.125 61.039 0.086 RESID 115 (T): CB 70.288 70.288 70.796 -0.507 RESID 115 (T): H 7.828 7.828 7.997 -0.169 RESID 116 (L): N 123.832 123.832 123.975 -0.143 RESID 116 (L): HA 4.306 4.306 4.221 0.085 RESID 116 (L): CA 54.883 54.883 56.409 -1.526 RESID 116 (L): CB 42.795 42.795 42.666 0.129 RESID 116 (L): H 8.741 8.741 8.271 0.470 RESID 117 (K): N 124.713 124.713 124.251 0.462 RESID 117 (K): HA 4.413 4.413 4.446 -0.033 RESID 117 (K): CA 55.551 55.551 55.665 -0.114 RESID 117 (K): CB 32.551 32.551 31.571 0.980 RESID 117 (K): H 8.479 8.479 8.624 -0.145 RESID 118 (V): N 122.419 122.419 121.808 0.611 RESID 118 (V): HA 4.242 4.242 4.610 -0.368 RESID 118 (V): CA 61.955 61.955 61.555 0.400 RESID 118 (V): CB 32.837 32.837 32.266 0.571 RESID 118 (V): H 8.268 8.268 8.546 -0.278 N HA C CA CB H RESID 25 (P): ----- 0.280 ----- 0.269 1.542 ----- RESID 26 (N): -1.025 -0.251 ----- 0.402 1.860 0.931 RESID 27 (L): -0.682 -0.219 ----- -0.907 0.068 -0.424 RESID 28 (A): -2.621 -0.283 ----- -0.239 1.878 0.204 RESID 29 (G): 0.817 ----- ----- 0.121 ----- -0.372 RESID 30 (A): 2.910 -0.571 ----- 1.538 -0.845 0.420 RESID 31 (V): -5.282 0.191 ----- -1.393 2.419 -0.220 RESID 32 (E): 3.104 -0.022 ----- -0.059 -1.011 0.854 RESID 33 (F): ----- 0.037 ----- -0.150 -0.658 ----- RESID 34 (S): -1.362 -0.019 ----- 0.425 -0.239 0.305 RESID 35 (D): 1.189 0.031 ----- 0.537 0.877 -1.439 RESID 36 (V): 3.687 -0.197 ----- 0.861 0.244 0.594 RESID 37 (K): 0.171 -0.115 ----- 0.978 0.837 0.603 RESID 38 (T): -0.711 -0.215 ----- 0.182 0.056 -0.035 RESID 39 (L): 1.762 -0.081 ----- 0.740 1.513 0.338 RESID 40 (L): -1.629 0.189 ----- 0.110 1.350 0.554 RESID 41 (K): -1.656 0.022 ----- -0.081 -0.929 0.125 RESID 42 (E): 4.996 -0.323 ----- 1.689 0.265 0.513 RESID 43 (W): 1.209 -1.435 ----- -1.785 -0.733 0.303 RESID 44 (I): -0.966 -0.988 ----- 1.365 0.345 0.124 RESID 45 (T): -6.499 -0.203 ----- -0.547 0.734 0.079 RESID 46 (T): -5.564 0.289 ----- -1.573 1.678 -0.702 RESID 47 (I): 3.104 0.115 ----- -2.111 -4.154 0.143 RESID 48 (S): -1.434 -0.152 ----- 0.229 -0.688 -0.337 RESID 49 (D): -1.616 0.053 ----- -0.527 0.554 -0.818 RESID 50 (P): ----- -0.350 ----- -0.732 -0.898 ----- RESID 51 (M): 1.732 -0.117 ----- 0.780 -0.863 0.865 RESID 52 (E): ----- 0.108 ----- 0.629 0.131 ----- RESID 53 (E): -1.506 -0.072 ----- 0.897 0.626 1.195 RESID 54 (D): -2.307 0.594 ----- 0.788 1.188 -0.246 RESID 55 (I): 1.827 -0.115 ----- 1.757 0.052 -0.258 RESID 56 (L): -2.707 -0.033 ----- -0.145 -0.658 0.967 RESID 57 (Q): 2.965 0.039 ----- 1.644 -0.371 0.018 RESID 58 (V): 3.915 -0.159 ----- 1.024 -0.370 0.274 RESID 59 (V): -0.081 -0.327 ----- 1.691 0.606 0.588 RESID 60 (R): 2.855 -0.034 ----- -0.178 0.181 0.563 RESID 61 (Y): -0.958 0.238 ----- -0.875 -0.155 0.343 RESID 62 (C): -2.718 -0.255 ----- 0.060 -0.514 -0.241 RESID 63 (T): 0.156 -0.141 ----- 0.816 -0.522 0.172 RESID 64 (D): 6.016 -0.123 ----- 1.021 -1.022 1.356 RESID 65 (L): -0.777 -0.090 ----- 0.193 -0.205 0.326 RESID 66 (I): 1.201 -0.557 ----- 0.767 -0.274 0.297 RESID 67 (E): 5.473 -0.118 ----- 1.278 -0.042 0.801 RESID 68 (E): -0.434 -0.032 ----- -0.135 -0.205 -0.353 RESID 69 (K): 1.233 -0.462 ----- 0.493 0.464 0.219 RESID 70 (D): 4.203 0.153 ----- -1.969 -2.447 -0.041 RESID 71 (L): -0.272 0.035 ----- -0.921 -0.967 -0.730 RESID 72 (E): 1.458 0.191 ----- -0.058 0.042 -0.008 RESID 73 (K): 1.796 -0.188 ----- 1.340 0.193 -0.066 RESID 74 (L): -6.051 -0.158 ----- -0.826 -0.309 0.058 RESID 75 (D): -0.966 -0.186 ----- -0.281 1.739 -0.142 RESID 76 (L): -3.541 -0.258 ----- 0.194 -0.159 0.103 RESID 77 (V): 1.194 0.195 ----- -0.513 0.077 0.097 RESID 78 (I): 1.535 0.019 ----- -0.666 -1.327 -0.192 RESID 79 (K): -1.118 -0.118 ----- 1.431 0.956 0.441 RESID 80 (Y): -0.185 0.058 ----- 0.690 -0.298 0.454 RESID 81 (M): -1.193 -0.447 ----- 1.832 0.926 -0.067 RESID 82 (K): 0.516 -0.626 ----- 1.452 1.711 0.183 RESID 83 (R): -2.794 -0.198 ----- -0.027 -0.067 -0.215 RESID 84 (L): -4.371 -0.092 ----- -0.147 1.124 0.236 RESID 85 (M): 0.927 0.152 ----- 1.032 0.191 0.889 RESID 86 (Q): 0.232 0.232 ----- -0.626 -1.729 0.025 RESID 87 (Q): 0.409 0.036 ----- -0.092 0.432 -0.265 RESID 88 (S): -2.824 0.197 ----- -1.149 -0.167 -0.085 RESID 89 (V): 2.272 0.021 ----- -0.638 -0.559 -0.304 RESID 90 (E): 0.714 -0.008 ----- 0.126 0.011 0.264 RESID 91 (S): ----- 0.217 ----- -1.014 0.747 ----- RESID 92 (V): ----- 0.269 ----- 0.625 0.123 ----- RESID 93 (W): 2.131 0.249 ----- -0.836 0.740 0.108 RESID 94 (N): 1.944 -0.072 ----- 0.209 0.304 -0.481 RESID 95 (M): -1.307 -0.037 ----- -0.014 -0.034 0.243 RESID 96 (A): 0.141 0.073 ----- 0.140 -0.637 0.056 RESID 97 (F): -1.173 -0.177 ----- 2.587 -0.913 0.206 RESID 98 (D): -1.384 0.134 ----- 0.567 -0.309 0.053 RESID 99 (F): -1.119 0.125 ----- -0.471 0.212 -0.205 RESID 100 (I): 3.259 -0.063 ----- 0.441 0.704 0.855 RESID 101 (L): -0.860 -0.073 ----- -0.144 -0.529 1.185 RESID 102 (D): 0.102 -0.097 ----- 0.817 0.148 0.051 RESID 103 (N): -0.616 -0.496 ----- 1.933 -0.242 0.040 RESID 104 (V): -2.182 -0.290 ----- -0.060 -0.033 -0.307 RESID 105 (Q): 0.349 0.416 ----- 0.291 0.672 0.721 RESID 106 (V): -1.232 -0.042 ----- 0.307 0.273 0.021 RESID 107 (V): 0.440 -0.040 ----- 1.034 -0.474 0.003 RESID 108 (L): 4.787 -0.238 ----- 0.923 0.390 0.578 RESID 109 (Q): 0.785 -0.212 ----- 0.099 -0.399 0.657 RESID 110 (Q): 0.142 -0.000 ----- -0.093 0.137 0.187 RESID 111 (T): -1.400 -0.045 ----- 0.486 0.244 0.462 RESID 112 (Y): 0.357 0.152 ----- 0.387 0.018 0.432 RESID 113 (G): 3.079 ----- ----- 0.994 ----- 0.175 RESID 114 (S): -0.389 -0.053 ----- -0.246 -0.726 -0.206 RESID 115 (T): -1.893 -0.137 ----- 0.086 -0.507 -0.169 RESID 116 (L): -0.143 0.085 ----- -1.526 0.129 0.470 RESID 117 (K): 0.462 -0.033 ----- -0.114 0.980 -0.145 RESID 118 (V): 0.611 -0.368 ----- 0.400 0.571 -0.278 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 89 Average Difference: -0.046 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 97 Average Difference: 0.071 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 95 Average Difference: -0.213 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 93 Average Difference: -0.050 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 89 Average Difference: -0.152 +/- 0.468 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 123.815 -0.507 RESID 24 (A): HA 4.544 4.544 4.851 -0.307 RESID 24 (A): CA 50.311 50.311 50.286 0.025 RESID 24 (A): CB 18.597 18.597 19.460 -0.863 RESID 24 (A): H 7.820 7.820 8.239 -0.419 RESID 25 (P): HA 4.638 4.638 4.404 0.234 RESID 25 (P): CA 63.251 63.251 62.840 0.411 RESID 25 (P): CB 31.862 31.862 30.281 1.581 RESID 26 (N): N 120.016 120.016 120.432 -0.416 RESID 26 (N): HA 5.227 5.227 5.488 -0.261 RESID 26 (N): CA 52.623 52.623 52.061 0.562 RESID 26 (N): CB 44.139 44.139 42.257 1.882 RESID 26 (N): H 9.079 9.079 8.110 0.969 RESID 27 (L): N 123.375 123.375 123.155 0.220 RESID 27 (L): HA 4.237 4.237 4.486 -0.249 RESID 27 (L): CA 52.303 52.303 53.139 -0.836 RESID 27 (L): CB 42.817 42.817 42.627 0.190 RESID 27 (L): H 8.098 8.098 8.476 -0.378 RESID 28 (A): N 126.889 126.889 128.926 -2.037 RESID 28 (A): HA 3.674 3.674 3.935 -0.261 RESID 28 (A): CA 52.381 52.381 53.021 -0.640 RESID 28 (A): CB 18.929 18.929 17.294 1.635 RESID 28 (A): H 9.215 9.215 9.064 0.151 RESID 29 (G): N 102.532 102.532 102.218 0.314 RESID 29 (G): CA 44.838 44.838 44.666 0.172 RESID 29 (G): H 7.943 7.943 8.448 -0.505 RESID 30 (A): N 125.002 125.002 121.968 3.034 RESID 30 (A): HA 4.251 4.251 4.699 -0.448 RESID 30 (A): CA 52.148 52.148 50.792 1.356 RESID 30 (A): CB 19.434 19.434 20.350 -0.916 RESID 30 (A): H 8.040 8.040 7.592 0.448 RESID 31 (V): N 119.492 119.492 124.949 -5.457 RESID 31 (V): HA 4.268 4.268 4.057 0.211 RESID 31 (V): CA 62.397 62.397 63.733 -1.336 RESID 31 (V): CB 34.958 34.958 32.706 2.252 RESID 31 (V): H 8.415 8.415 8.659 -0.244 RESID 32 (E): N 122.142 122.142 119.465 2.677 RESID 32 (E): HA 4.274 4.274 4.297 -0.023 RESID 32 (E): CA 56.196 56.196 56.270 -0.074 RESID 32 (E): CB 29.339 29.339 30.203 -0.864 RESID 32 (E): H 8.757 8.757 8.063 0.694 RESID 33 (F): HA 4.255 4.255 4.167 0.088 RESID 33 (F): CA 61.336 61.336 62.085 -0.749 RESID 33 (F): CB 38.644 38.644 39.436 -0.792 RESID 34 (S): N 112.028 112.028 114.012 -1.984 RESID 34 (S): HA 3.652 3.652 3.727 -0.075 RESID 34 (S): CA 61.642 61.642 61.309 0.333 RESID 34 (S): CB 61.807 61.807 62.643 -0.836 RESID 34 (S): H 8.902 8.902 8.584 0.318 RESID 35 (D): N 121.321 121.321 119.923 1.398 RESID 35 (D): HA 4.498 4.498 4.438 0.060 RESID 35 (D): CA 56.560 56.560 56.708 -0.148 RESID 35 (D): CB 41.227 41.227 40.580 0.647 RESID 35 (D): H 6.930 6.930 7.480 -0.550 RESID 36 (V): N 123.532 123.532 119.742 3.790 RESID 36 (V): HA 3.248 3.248 3.561 -0.313 RESID 36 (V): CA 67.358 67.358 64.831 2.527 RESID 36 (V): CB 32.092 32.092 31.293 0.799 RESID 36 (V): H 8.014 8.014 7.442 0.572 RESID 37 (K): N 118.036 118.036 117.804 0.232 RESID 37 (K): HA 3.467 3.467 3.561 -0.094 RESID 37 (K): CA 60.249 60.249 59.324 0.925 RESID 37 (K): CB 31.309 31.309 30.494 0.816 RESID 37 (K): H 8.384 8.384 7.861 0.523 RESID 38 (T): N 115.765 115.765 116.493 -0.728 RESID 38 (T): HA 3.872 3.872 4.087 -0.215 RESID 38 (T): CA 66.652 66.652 66.746 -0.094 RESID 38 (T): CB 68.664 68.664 68.522 0.142 RESID 38 (T): H 7.344 7.344 7.350 -0.006 RESID 39 (L): N 123.362 123.362 121.561 1.801 RESID 39 (L): HA 4.347 4.347 4.354 -0.007 RESID 39 (L): CA 58.257 58.257 57.677 0.580 RESID 39 (L): CB 43.306 43.306 41.704 1.602 RESID 39 (L): H 7.701 7.701 7.367 0.334 RESID 40 (L): N 118.128 118.128 119.775 -1.647 RESID 40 (L): HA 4.375 4.375 4.150 0.225 RESID 40 (L): CA 58.311 58.311 58.256 0.055 RESID 40 (L): CB 42.788 42.788 41.434 1.354 RESID 40 (L): H 8.434 8.434 7.966 0.468 RESID 41 (K): N 117.838 117.838 119.255 -1.417 RESID 41 (K): HA 3.862 3.862 3.859 0.003 RESID 41 (K): CA 59.896 59.896 59.881 0.015 RESID 41 (K): CB 31.696 31.696 32.627 -0.931 RESID 41 (K): H 8.571 8.571 8.347 0.224 RESID 42 (E): N 122.248 122.248 117.123 5.125 RESID 42 (E): HA 3.891 3.891 4.221 -0.330 RESID 42 (E): CA 59.946 59.946 58.218 1.728 RESID 42 (E): CB 29.603 29.603 29.408 0.195 RESID 42 (E): H 8.276 8.276 7.780 0.496 RESID 43 (W): N 123.115 123.115 121.924 1.191 RESID 43 (W): HA 3.025 3.025 4.459 -1.434 RESID 43 (W): CA 58.805 58.805 60.623 -1.818 RESID 43 (W): CB 28.652 28.652 29.422 -0.770 RESID 43 (W): H 8.318 8.318 7.988 0.330 RESID 44 (I): N 112.941 112.941 113.803 -0.862 RESID 44 (I): HA 2.539 2.539 3.467 -0.928 RESID 44 (I): CA 62.441 62.441 61.029 1.411 RESID 44 (I): CB 38.393 38.393 37.968 0.425 RESID 44 (I): H 7.567 7.567 7.420 0.147 RESID 45 (T): N 106.451 106.451 112.773 -6.322 RESID 45 (T): HA 4.080 4.080 4.289 -0.209 RESID 45 (T): CA 63.681 63.681 64.121 -0.440 RESID 45 (T): CB 70.147 70.147 69.600 0.548 RESID 45 (T): H 7.653 7.653 7.516 0.137 RESID 46 (T): N 110.600 110.600 115.987 -5.387 RESID 46 (T): HA 4.557 4.557 4.223 0.334 RESID 46 (T): CA 62.972 62.972 65.023 -2.051 RESID 46 (T): CB 71.039 71.039 69.330 1.709 RESID 46 (T): H 7.502 7.502 8.073 -0.571 RESID 47 (I): N 124.370 124.370 121.128 3.242 RESID 47 (I): HA 4.473 4.473 4.286 0.187 RESID 47 (I): CA 58.603 58.603 60.659 -2.056 RESID 47 (I): CB 36.501 36.501 40.753 -4.252 RESID 47 (I): H 7.533 7.533 7.353 0.180 RESID 48 (S): N 119.846 119.846 121.347 -1.501 RESID 48 (S): HA 4.498 4.498 4.752 -0.254 RESID 48 (S): CA 59.280 59.280 59.836 -0.556 RESID 48 (S): CB 63.813 63.813 64.420 -0.607 RESID 48 (S): H 8.423 8.423 8.607 -0.184 RESID 49 (D): N 119.475 119.475 121.005 -1.530 RESID 49 (D): HA 4.799 4.799 4.700 0.099 RESID 49 (D): CA 50.804 50.804 50.935 -0.131 RESID 49 (D): CB 41.481 41.481 41.787 -0.306 RESID 49 (D): H 7.298 7.298 7.894 -0.596 RESID 50 (P): HA 4.168 4.168 4.490 -0.322 RESID 50 (P): CA 61.912 61.912 62.709 -0.797 RESID 50 (P): CB 31.747 31.747 32.312 -0.565 RESID 51 (M): N 121.983 121.983 122.051 -0.068 RESID 51 (M): HA 4.492 4.492 4.513 -0.021 RESID 51 (M): CA 55.165 55.165 54.708 0.457 RESID 51 (M): CB 33.974 33.974 34.161 -0.187 RESID 51 (M): H 9.258 9.258 8.429 0.829 RESID 52 (E): HA 3.832 3.832 3.671 0.161 RESID 52 (E): CA 60.499 60.499 60.391 0.108 RESID 52 (E): CB 29.723 29.723 29.558 0.165 RESID 53 (E): N 116.755 116.755 119.369 -2.614 RESID 53 (E): HA 4.065 4.065 4.154 -0.089 RESID 53 (E): CA 60.171 60.171 59.362 0.809 RESID 53 (E): CB 29.644 29.644 28.805 0.839 RESID 53 (E): H 9.834 9.834 8.605 1.229 RESID 54 (D): N 117.972 117.972 118.405 -0.433 RESID 54 (D): HA 4.998 4.998 4.341 0.656 RESID 54 (D): CA 58.061 58.061 57.508 0.553 RESID 54 (D): CB 42.266 42.266 40.642 1.623 RESID 54 (D): H 7.348 7.348 8.360 -1.012 RESID 55 (I): N 122.004 122.004 119.837 2.167 RESID 55 (I): HA 3.935 3.935 4.016 -0.081 RESID 55 (I): CA 66.531 66.531 64.638 1.893 RESID 55 (I): CB 38.139 38.139 38.107 0.032 RESID 55 (I): H 8.081 8.081 8.153 -0.072 RESID 56 (L): N 117.547 117.547 120.613 -3.066 RESID 56 (L): HA 4.150 4.150 4.206 -0.056 RESID 56 (L): CA 57.935 57.935 58.262 -0.327 RESID 56 (L): CB 40.977 40.977 41.666 -0.689 RESID 56 (L): H 8.770 8.770 7.832 0.938 RESID 57 (Q): N 119.917 119.917 116.611 3.306 RESID 57 (Q): HA 4.066 4.066 4.012 0.054 RESID 57 (Q): CA 60.371 60.371 58.809 1.562 RESID 57 (Q): CB 27.940 27.940 28.348 -0.408 RESID 57 (Q): H 7.734 7.734 7.843 -0.109 RESID 58 (V): N 122.347 122.347 118.590 3.757 RESID 58 (V): HA 3.615 3.615 3.840 -0.225 RESID 58 (V): CA 67.230 67.230 64.859 2.371 RESID 58 (V): CB 31.272 31.272 31.072 0.200 RESID 58 (V): H 7.727 7.727 7.491 0.236 RESID 59 (V): N 121.131 121.131 121.404 -0.273 RESID 59 (V): HA 3.406 3.406 3.597 -0.191 RESID 59 (V): CA 68.048 68.048 66.857 1.191 RESID 59 (V): CB 31.542 31.542 31.325 0.217 RESID 59 (V): H 8.341 8.341 7.735 0.606 RESID 60 (R): N 120.942 120.942 117.956 2.986 RESID 60 (R): HA 4.115 4.115 4.125 -0.010 RESID 60 (R): CA 58.413 58.413 58.595 -0.182 RESID 60 (R): CB 29.741 29.741 29.575 0.166 RESID 60 (R): H 8.457 8.457 7.802 0.655 RESID 61 (Y): N 120.718 120.718 121.527 -0.809 RESID 61 (Y): HA 4.566 4.566 4.315 0.251 RESID 61 (Y): CA 60.754 60.754 61.565 -0.811 RESID 61 (Y): CB 38.353 38.353 38.719 -0.366 RESID 61 (Y): H 7.833 7.833 7.481 0.352 RESID 62 (C): N 114.924 114.924 117.631 -2.707 RESID 62 (C): HA 3.673 3.673 4.055 -0.382 RESID 62 (C): CA 64.281 64.281 62.209 2.072 RESID 62 (C): CB 27.717 27.717 27.289 0.428 RESID 62 (C): H 8.079 8.079 8.357 -0.278 RESID 63 (T): N 114.103 114.103 113.565 0.538 RESID 63 (T): HA 3.852 3.852 4.001 -0.149 RESID 63 (T): CA 66.871 66.871 66.460 0.411 RESID 63 (T): CB 67.762 67.762 68.102 -0.340 RESID 63 (T): H 8.721 8.721 8.614 0.107 RESID 64 (D): N 126.664 126.664 121.543 5.121 RESID 64 (D): HA 4.421 4.421 4.537 -0.116 RESID 64 (D): CA 57.784 57.784 56.926 0.858 RESID 64 (D): CB 39.241 39.241 40.092 -0.851 RESID 64 (D): H 8.771 8.771 7.407 1.364 RESID 65 (L): N 119.722 119.722 120.949 -1.227 RESID 65 (L): HA 3.872 3.872 3.979 -0.107 RESID 65 (L): CA 58.251 58.251 57.900 0.351 RESID 65 (L): CB 41.490 41.490 41.475 0.015 RESID 65 (L): H 7.850 7.850 7.522 0.328 RESID 66 (I): N 119.189 119.189 119.485 -0.296 RESID 66 (I): HA 3.398 3.398 3.815 -0.417 RESID 66 (I): CA 66.198 66.198 66.176 0.022 RESID 66 (I): CB 37.730 37.730 37.812 -0.082 RESID 66 (I): H 7.636 7.636 7.517 0.119 RESID 67 (E): N 123.166 123.166 118.635 4.531 RESID 67 (E): HA 3.995 3.995 4.133 -0.138 RESID 67 (E): CA 59.595 59.595 58.485 1.110 RESID 67 (E): CB 29.183 29.183 29.146 0.037 RESID 67 (E): H 8.512 8.512 7.741 0.771 RESID 68 (E): N 116.524 116.524 117.004 -0.480 RESID 68 (E): HA 4.295 4.295 4.300 -0.005 RESID 68 (E): CA 55.778 55.778 55.925 -0.147 RESID 68 (E): CB 29.535 29.535 29.562 -0.028 RESID 68 (E): H 7.633 7.633 8.181 -0.548 RESID 69 (K): N 116.625 116.625 114.805 1.820 RESID 69 (K): HA 3.645 3.645 4.082 -0.437 RESID 69 (K): CA 57.369 57.369 56.963 0.406 RESID 69 (K): CB 29.800 29.800 29.402 0.398 RESID 69 (K): H 8.066 8.066 7.863 0.203 RESID 70 (D): N 122.727 122.727 118.861 3.866 RESID 70 (D): HA 5.040 5.040 4.871 0.169 RESID 70 (D): CA 51.396 51.396 53.521 -2.125 RESID 70 (D): CB 38.761 38.761 40.985 -2.224 RESID 70 (D): H 8.483 8.483 8.541 -0.058 RESID 71 (L): N 119.712 119.712 120.489 -0.777 RESID 71 (L): HA 3.881 3.881 3.795 0.086 RESID 71 (L): CA 56.512 56.512 57.600 -1.088 RESID 71 (L): CB 40.247 40.247 41.062 -0.815 RESID 71 (L): H 7.515 7.515 8.207 -0.692 RESID 72 (E): N 121.320 121.320 119.971 1.349 RESID 72 (E): HA 4.048 4.048 3.869 0.179 RESID 72 (E): CA 59.506 59.506 59.451 0.055 RESID 72 (E): CB 29.319 29.319 29.276 0.044 RESID 72 (E): H 8.561 8.561 8.601 -0.040 RESID 73 (K): N 119.338 119.338 118.098 1.240 RESID 73 (K): HA 3.737 3.737 3.984 -0.247 RESID 73 (K): CA 59.508 59.508 58.323 1.185 RESID 73 (K): CB 32.369 32.369 32.279 0.090 RESID 73 (K): H 7.448 7.448 7.606 -0.158 RESID 74 (L): N 117.830 117.830 123.787 -5.957 RESID 74 (L): HA 3.880 3.880 4.007 -0.127 RESID 74 (L): CA 57.942 57.942 58.818 -0.876 RESID 74 (L): CB 41.496 41.496 41.803 -0.307 RESID 74 (L): H 7.516 7.516 7.455 0.061 RESID 75 (D): N 117.736 117.736 118.675 -0.939 RESID 75 (D): HA 4.242 4.242 4.437 -0.195 RESID 75 (D): CA 57.852 57.852 57.310 0.542 RESID 75 (D): CB 42.323 42.323 40.645 1.679 RESID 75 (D): H 7.828 7.828 7.954 -0.126 RESID 76 (L): N 116.254 116.254 120.046 -3.792 RESID 76 (L): HA 3.910 3.910 4.168 -0.258 RESID 76 (L): CA 57.957 57.957 57.769 0.188 RESID 76 (L): CB 41.827 41.827 42.095 -0.268 RESID 76 (L): H 7.454 7.454 7.283 0.171 RESID 77 (V): N 120.653 120.653 119.180 1.473 RESID 77 (V): HA 3.964 3.964 3.781 0.183 RESID 77 (V): CA 66.879 66.879 67.406 -0.527 RESID 77 (V): CB 32.019 32.019 31.930 0.089 RESID 77 (V): H 8.626 8.626 8.604 0.022 RESID 78 (I): N 122.189 122.189 120.400 1.789 RESID 78 (I): HA 3.986 3.986 3.996 -0.010 RESID 78 (I): CA 63.840 63.840 64.362 -0.522 RESID 78 (I): CB 35.672 35.672 37.096 -1.423 RESID 78 (I): H 8.755 8.755 8.883 -0.128 RESID 79 (K): N 119.030 119.030 120.417 -1.387 RESID 79 (K): HA 3.881 3.881 3.999 -0.118 RESID 79 (K): CA 60.438 60.438 58.891 1.547 RESID 79 (K): CB 32.622 32.622 31.649 0.973 RESID 79 (K): H 8.413 8.413 8.009 0.404 RESID 80 (Y): N 121.226 121.226 121.330 -0.104 RESID 80 (Y): HA 4.308 4.308 4.272 0.036 RESID 80 (Y): CA 62.004 62.004 61.311 0.693 RESID 80 (Y): CB 39.011 39.011 39.406 -0.395 RESID 80 (Y): H 8.205 8.205 7.829 0.376 RESID 81 (M): N 116.428 116.428 117.792 -1.364 RESID 81 (M): HA 3.711 3.711 4.169 -0.458 RESID 81 (M): CA 60.733 60.733 58.956 1.777 RESID 81 (M): CB 33.894 33.894 32.980 0.914 RESID 81 (M): H 8.578 8.578 8.573 0.005 RESID 82 (K): N 119.778 119.778 119.148 0.630 RESID 82 (K): HA 2.693 2.693 3.353 -0.660 RESID 82 (K): CA 59.983 59.983 58.560 1.423 RESID 82 (K): CB 32.791 32.791 30.958 1.833 RESID 82 (K): H 8.594 8.594 8.413 0.181 RESID 83 (R): N 116.474 116.474 119.262 -2.788 RESID 83 (R): HA 3.854 3.854 4.048 -0.194 RESID 83 (R): CA 58.481 58.481 58.564 -0.083 RESID 83 (R): CB 29.602 29.602 29.632 -0.030 RESID 83 (R): H 7.145 7.145 7.346 -0.201 RESID 84 (L): N 116.576 116.576 120.910 -4.334 RESID 84 (L): HA 3.828 3.828 3.924 -0.096 RESID 84 (L): CA 56.934 56.934 57.081 -0.147 RESID 84 (L): CB 43.039 43.039 41.929 1.110 RESID 84 (L): H 7.284 7.284 7.061 0.223 RESID 85 (M): N 115.841 115.841 115.301 0.540 RESID 85 (M): HA 3.756 3.756 3.675 0.081 RESID 85 (M): CA 59.260 59.260 58.251 1.009 RESID 85 (M): CB 32.487 32.487 32.447 0.040 RESID 85 (M): H 8.683 8.683 7.782 0.901 RESID 86 (Q): N 114.640 114.640 114.705 -0.065 RESID 86 (Q): HA 4.361 4.361 4.097 0.264 RESID 86 (Q): CA 56.857 56.857 57.500 -0.643 RESID 86 (Q): CB 27.630 27.630 29.409 -1.779 RESID 86 (Q): H 7.513 7.513 7.514 -0.001 RESID 87 (Q): N 117.352 117.352 116.564 0.788 RESID 87 (Q): HA 4.222 4.222 4.187 0.035 RESID 87 (Q): CA 56.334 56.334 56.416 -0.082 RESID 87 (Q): CB 29.139 29.139 28.719 0.420 RESID 87 (Q): H 7.277 7.277 7.515 -0.238 RESID 88 (S): N 113.778 113.778 116.832 -3.054 RESID 88 (S): HA 4.431 4.431 4.284 0.147 RESID 88 (S): CA 58.372 58.372 59.798 -1.426 RESID 88 (S): CB 63.525 63.525 63.651 -0.126 RESID 88 (S): H 7.482 7.482 7.634 -0.152 RESID 89 (V): N 120.934 120.934 117.648 3.286 RESID 89 (V): HA 4.163 4.163 4.255 -0.092 RESID 89 (V): CA 62.661 62.661 63.004 -0.343 RESID 89 (V): CB 31.972 31.972 32.651 -0.679 RESID 89 (V): H 8.188 8.188 8.604 -0.416 RESID 90 (E): N 120.714 120.714 121.106 -0.392 RESID 90 (E): HA 4.441 4.441 4.481 -0.040 RESID 90 (E): CA 55.945 55.945 56.377 -0.432 RESID 90 (E): CB 29.607 29.607 29.723 -0.116 RESID 90 (E): H 8.411 8.411 8.186 0.225 RESID 91 (S): HA 4.451 4.451 4.224 0.227 RESID 91 (S): CA 59.681 59.681 60.390 -0.709 RESID 91 (S): CB 63.893 63.893 63.267 0.626 RESID 92 (V): HA 4.012 4.012 3.823 0.189 RESID 92 (V): CA 64.738 64.738 64.035 0.703 RESID 92 (V): CB 31.013 31.013 30.994 0.019 RESID 93 (W): N 121.614 121.614 119.527 2.087 RESID 93 (W): HA 4.499 4.499 4.274 0.225 RESID 93 (W): CA 59.676 59.676 60.386 -0.711 RESID 93 (W): CB 29.857 29.857 29.201 0.656 RESID 93 (W): H 7.551 7.551 7.359 0.192 RESID 94 (N): N 119.013 119.013 117.147 1.866 RESID 94 (N): HA 4.395 4.395 4.445 -0.050 RESID 94 (N): CA 57.238 57.238 56.871 0.367 RESID 94 (N): CB 38.747 38.747 38.530 0.217 RESID 94 (N): H 7.794 7.794 7.953 -0.159 RESID 95 (M): N 117.158 117.158 117.916 -0.758 RESID 95 (M): HA 4.346 4.346 4.388 -0.042 RESID 95 (M): CA 58.445 58.445 58.252 0.193 RESID 95 (M): CB 32.436 32.436 32.430 0.006 RESID 95 (M): H 7.751 7.751 7.571 0.180 RESID 96 (A): N 123.406 123.406 123.494 -0.088 RESID 96 (A): HA 4.207 4.207 4.142 0.065 RESID 96 (A): CA 55.445 55.445 55.332 0.113 RESID 96 (A): CB 17.505 17.505 18.148 -0.643 RESID 96 (A): H 7.920 7.920 7.751 0.169 RESID 97 (F): N 117.830 117.830 118.717 -0.887 RESID 97 (F): HA 4.204 4.204 4.361 -0.157 RESID 97 (F): CA 62.853 62.853 60.129 2.724 RESID 97 (F): CB 38.147 38.147 39.114 -0.967 RESID 97 (F): H 8.431 8.431 8.086 0.345 RESID 98 (D): N 118.570 118.570 120.029 -1.459 RESID 98 (D): HA 4.248 4.248 4.089 0.159 RESID 98 (D): CA 57.702 57.702 56.795 0.907 RESID 98 (D): CB 40.400 40.400 40.738 -0.338 RESID 98 (D): H 7.805 7.805 7.761 0.044 RESID 99 (F): N 119.874 119.874 120.951 -1.077 RESID 99 (F): HA 4.294 4.294 4.153 0.141 RESID 99 (F): CA 61.183 61.183 61.662 -0.479 RESID 99 (F): CB 39.482 39.482 39.284 0.198 RESID 99 (F): H 7.920 7.920 8.104 -0.184 RESID 100 (I): N 122.589 122.589 119.182 3.407 RESID 100 (I): HA 3.403 3.403 3.465 -0.062 RESID 100 (I): CA 66.097 66.097 65.754 0.343 RESID 100 (I): CB 38.692 38.692 37.951 0.741 RESID 100 (I): H 8.573 8.573 7.727 0.846 RESID 101 (L): N 119.531 119.531 120.061 -0.530 RESID 101 (L): HA 3.714 3.714 3.799 -0.085 RESID 101 (L): CA 57.998 57.998 57.868 0.130 RESID 101 (L): CB 40.707 40.707 41.193 -0.486 RESID 101 (L): H 8.716 8.716 7.487 1.229 RESID 102 (D): N 118.371 118.371 118.571 -0.200 RESID 102 (D): HA 4.251 4.251 4.341 -0.090 RESID 102 (D): CA 57.493 57.493 56.752 0.741 RESID 102 (D): CB 40.779 40.779 40.778 0.001 RESID 102 (D): H 8.343 8.343 8.374 -0.031 RESID 103 (N): N 115.409 115.409 115.835 -0.426 RESID 103 (N): HA 4.133 4.133 4.633 -0.500 RESID 103 (N): CA 57.079 57.079 55.073 2.006 RESID 103 (N): CB 39.990 39.990 40.085 -0.095 RESID 103 (N): H 7.393 7.393 7.302 0.091 RESID 104 (V): N 119.972 119.972 122.477 -2.505 RESID 104 (V): HA 3.417 3.417 3.646 -0.229 RESID 104 (V): CA 66.949 66.949 67.224 -0.275 RESID 104 (V): CB 31.822 31.822 31.981 -0.159 RESID 104 (V): H 8.299 8.299 8.489 -0.190 RESID 105 (Q): N 118.449 118.449 117.831 0.618 RESID 105 (Q): HA 4.394 4.394 3.961 0.433 RESID 105 (Q): CA 59.020 59.020 58.707 0.313 RESID 105 (Q): CB 28.590 28.590 27.809 0.781 RESID 105 (Q): H 8.763 8.763 7.991 0.772 RESID 106 (V): N 118.643 118.643 119.834 -1.191 RESID 106 (V): HA 3.714 3.714 3.780 -0.066 RESID 106 (V): CA 66.408 66.408 66.338 0.070 RESID 106 (V): CB 31.697 31.697 31.352 0.345 RESID 106 (V): H 7.607 7.607 7.620 -0.013 RESID 107 (V): N 120.205 120.205 119.853 0.352 RESID 107 (V): HA 3.729 3.729 3.768 -0.039 RESID 107 (V): CA 66.373 66.373 65.629 0.744 RESID 107 (V): CB 31.318 31.318 31.548 -0.230 RESID 107 (V): H 7.329 7.329 7.337 -0.008 RESID 108 (L): N 123.706 123.706 119.020 4.686 RESID 108 (L): HA 4.023 4.023 4.318 -0.295 RESID 108 (L): CA 58.902 58.902 57.868 1.034 RESID 108 (L): CB 41.975 41.975 41.513 0.462 RESID 108 (L): H 8.742 8.742 8.120 0.622 RESID 109 (Q): N 119.622 119.622 118.979 0.643 RESID 109 (Q): HA 3.981 3.981 4.140 -0.159 RESID 109 (Q): CA 59.066 59.066 58.852 0.214 RESID 109 (Q): CB 28.267 28.267 28.761 -0.493 RESID 109 (Q): H 8.456 8.456 8.004 0.452 RESID 110 (Q): N 117.492 117.492 117.126 0.366 RESID 110 (Q): HA 4.074 4.074 4.085 -0.011 RESID 110 (Q): CA 58.076 58.076 58.197 -0.121 RESID 110 (Q): CB 28.692 28.692 28.592 0.100 RESID 110 (Q): H 8.060 8.060 7.839 0.221 RESID 111 (T): N 112.944 112.944 114.225 -1.281 RESID 111 (T): HA 4.017 4.017 4.112 -0.095 RESID 111 (T): CA 65.020 65.020 64.210 0.810 RESID 111 (T): CB 69.543 69.543 69.754 -0.211 RESID 111 (T): H 7.934 7.934 7.509 0.425 RESID 112 (Y): N 118.273 118.273 117.390 0.883 RESID 112 (Y): HA 4.697 4.697 4.510 0.187 RESID 112 (Y): CA 58.420 58.420 58.215 0.204 RESID 112 (Y): CB 40.341 40.341 40.392 -0.051 RESID 112 (Y): H 8.404 8.404 8.139 0.265 RESID 113 (G): N 109.593 109.593 106.307 3.286 RESID 113 (G): CA 46.009 46.009 45.121 0.888 RESID 113 (G): H 7.990 7.990 7.928 0.062 RESID 114 (S): N 113.965 113.965 116.030 -2.065 RESID 114 (S): HA 4.630 4.630 4.667 -0.037 RESID 114 (S): CA 57.356 57.356 57.800 -0.444 RESID 114 (S): CB 64.543 64.543 64.680 -0.137 RESID 114 (S): H 7.636 7.636 8.087 -0.451 RESID 115 (T): N 110.456 110.456 110.029 0.427 RESID 115 (T): HA 4.406 4.406 4.647 -0.241 RESID 115 (T): CA 61.125 61.125 61.097 0.028 RESID 115 (T): CB 70.288 70.288 70.722 -0.434 RESID 115 (T): H 7.828 7.828 7.954 -0.126 RESID 116 (L): N 123.832 123.832 121.579 2.253 RESID 116 (L): HA 4.306 4.306 4.538 -0.232 RESID 116 (L): CA 54.883 54.883 54.423 0.460 RESID 116 (L): CB 42.795 42.795 43.864 -1.069 RESID 116 (L): H 8.741 8.741 8.377 0.364 RESID 117 (K): N 124.713 124.713 123.258 1.455 RESID 117 (K): HA 4.413 4.413 4.437 -0.024 RESID 117 (K): CA 55.551 55.551 55.880 -0.329 RESID 117 (K): CB 32.551 32.551 31.209 1.342 RESID 117 (K): H 8.479 8.479 8.549 -0.070 RESID 118 (V): N 122.419 122.419 123.723 -1.304 RESID 118 (V): HA 4.242 4.242 4.652 -0.410 RESID 118 (V): CA 61.955 61.955 61.381 0.574 RESID 118 (V): CB 32.837 32.837 31.789 1.048 RESID 118 (V): H 8.268 8.268 8.428 -0.160 N HA C CA CB H RESID 25 (P): ----- 0.234 ----- 0.411 1.581 ----- RESID 26 (N): -0.416 -0.261 ----- 0.562 1.882 0.969 RESID 27 (L): 0.220 -0.249 ----- -0.836 0.190 -0.378 RESID 28 (A): -2.037 -0.261 ----- -0.640 1.635 0.151 RESID 29 (G): 0.314 ----- ----- 0.172 ----- -0.505 RESID 30 (A): 3.034 -0.448 ----- 1.356 -0.916 0.448 RESID 31 (V): -5.457 0.211 ----- -1.336 2.252 -0.244 RESID 32 (E): 2.677 -0.023 ----- -0.074 -0.864 0.694 RESID 33 (F): ----- 0.088 ----- -0.749 -0.792 ----- RESID 34 (S): -1.984 -0.075 ----- 0.333 -0.836 0.318 RESID 35 (D): 1.398 0.060 ----- -0.148 0.647 -0.550 RESID 36 (V): 3.790 -0.313 ----- 2.527 0.799 0.572 RESID 37 (K): 0.232 -0.094 ----- 0.925 0.816 0.523 RESID 38 (T): -0.728 -0.215 ----- -0.094 0.142 -0.006 RESID 39 (L): 1.801 -0.007 ----- 0.580 1.602 0.334 RESID 40 (L): -1.647 0.225 ----- 0.055 1.354 0.468 RESID 41 (K): -1.417 0.003 ----- 0.015 -0.931 0.224 RESID 42 (E): 5.125 -0.330 ----- 1.728 0.195 0.496 RESID 43 (W): 1.191 -1.434 ----- -1.818 -0.770 0.330 RESID 44 (I): -0.862 -0.928 ----- 1.411 0.425 0.147 RESID 45 (T): -6.322 -0.209 ----- -0.440 0.548 0.137 RESID 46 (T): -5.387 0.334 ----- -2.051 1.709 -0.571 RESID 47 (I): 3.242 0.187 ----- -2.056 -4.252 0.180 RESID 48 (S): -1.501 -0.254 ----- -0.556 -0.607 -0.184 RESID 49 (D): -1.530 0.099 ----- -0.131 -0.306 -0.596 RESID 50 (P): ----- -0.322 ----- -0.797 -0.565 ----- RESID 51 (M): -0.068 -0.021 ----- 0.457 -0.187 0.829 RESID 52 (E): ----- 0.161 ----- 0.108 0.165 ----- RESID 53 (E): -2.614 -0.089 ----- 0.809 0.839 1.229 RESID 54 (D): -0.433 0.656 ----- 0.553 1.623 -1.012 RESID 55 (I): 2.167 -0.081 ----- 1.893 0.032 -0.072 RESID 56 (L): -3.066 -0.056 ----- -0.327 -0.689 0.938 RESID 57 (Q): 3.306 0.054 ----- 1.562 -0.408 -0.109 RESID 58 (V): 3.757 -0.225 ----- 2.371 0.200 0.236 RESID 59 (V): -0.273 -0.191 ----- 1.191 0.217 0.606 RESID 60 (R): 2.986 -0.010 ----- -0.182 0.166 0.655 RESID 61 (Y): -0.809 0.251 ----- -0.811 -0.366 0.352 RESID 62 (C): -2.707 -0.382 ----- 2.072 0.428 -0.278 RESID 63 (T): 0.538 -0.149 ----- 0.411 -0.340 0.107 RESID 64 (D): 5.121 -0.116 ----- 0.858 -0.851 1.364 RESID 65 (L): -1.227 -0.107 ----- 0.351 0.015 0.328 RESID 66 (I): -0.296 -0.417 ----- 0.022 -0.082 0.119 RESID 67 (E): 4.531 -0.138 ----- 1.110 0.037 0.771 RESID 68 (E): -0.480 -0.005 ----- -0.147 -0.028 -0.548 RESID 69 (K): 1.820 -0.437 ----- 0.406 0.398 0.203 RESID 70 (D): 3.866 0.169 ----- -2.125 -2.224 -0.058 RESID 71 (L): -0.777 0.086 ----- -1.088 -0.815 -0.692 RESID 72 (E): 1.349 0.179 ----- 0.055 0.044 -0.040 RESID 73 (K): 1.240 -0.247 ----- 1.185 0.090 -0.158 RESID 74 (L): -5.957 -0.127 ----- -0.876 -0.307 0.061 RESID 75 (D): -0.939 -0.195 ----- 0.542 1.679 -0.126 RESID 76 (L): -3.792 -0.258 ----- 0.188 -0.268 0.171 RESID 77 (V): 1.473 0.183 ----- -0.527 0.089 0.022 RESID 78 (I): 1.789 -0.010 ----- -0.522 -1.423 -0.128 RESID 79 (K): -1.387 -0.118 ----- 1.547 0.973 0.404 RESID 80 (Y): -0.104 0.036 ----- 0.693 -0.395 0.376 RESID 81 (M): -1.364 -0.458 ----- 1.777 0.914 0.005 RESID 82 (K): 0.630 -0.660 ----- 1.423 1.833 0.181 RESID 83 (R): -2.788 -0.194 ----- -0.083 -0.030 -0.201 RESID 84 (L): -4.334 -0.096 ----- -0.147 1.110 0.223 RESID 85 (M): 0.540 0.081 ----- 1.009 0.040 0.901 RESID 86 (Q): -0.065 0.264 ----- -0.643 -1.779 -0.001 RESID 87 (Q): 0.788 0.035 ----- -0.082 0.420 -0.238 RESID 88 (S): -3.054 0.147 ----- -1.426 -0.126 -0.152 RESID 89 (V): 3.286 -0.092 ----- -0.343 -0.679 -0.416 RESID 90 (E): -0.392 -0.040 ----- -0.432 -0.116 0.225 RESID 91 (S): ----- 0.227 ----- -0.709 0.626 ----- RESID 92 (V): ----- 0.189 ----- 0.703 0.019 ----- RESID 93 (W): 2.087 0.225 ----- -0.711 0.656 0.192 RESID 94 (N): 1.866 -0.050 ----- 0.367 0.217 -0.159 RESID 95 (M): -0.758 -0.042 ----- 0.193 0.006 0.180 RESID 96 (A): -0.088 0.065 ----- 0.113 -0.643 0.169 RESID 97 (F): -0.887 -0.157 ----- 2.724 -0.967 0.345 RESID 98 (D): -1.459 0.159 ----- 0.907 -0.338 0.044 RESID 99 (F): -1.077 0.141 ----- -0.479 0.198 -0.184 RESID 100 (I): 3.407 -0.062 ----- 0.343 0.741 0.846 RESID 101 (L): -0.530 -0.085 ----- 0.130 -0.486 1.229 RESID 102 (D): -0.200 -0.090 ----- 0.741 0.001 -0.031 RESID 103 (N): -0.426 -0.500 ----- 2.006 -0.095 0.091 RESID 104 (V): -2.505 -0.229 ----- -0.275 -0.159 -0.190 RESID 105 (Q): 0.618 0.433 ----- 0.313 0.781 0.772 RESID 106 (V): -1.191 -0.066 ----- 0.070 0.345 -0.013 RESID 107 (V): 0.352 -0.039 ----- 0.744 -0.230 -0.008 RESID 108 (L): 4.686 -0.295 ----- 1.034 0.462 0.622 RESID 109 (Q): 0.643 -0.159 ----- 0.214 -0.493 0.452 RESID 110 (Q): 0.366 -0.011 ----- -0.121 0.100 0.221 RESID 111 (T): -1.281 -0.095 ----- 0.810 -0.211 0.425 RESID 112 (Y): 0.883 0.187 ----- 0.204 -0.051 0.265 RESID 113 (G): 3.286 ----- ----- 0.888 ----- 0.062 RESID 114 (S): -2.065 -0.037 ----- -0.444 -0.137 -0.451 RESID 115 (T): 0.427 -0.241 ----- 0.028 -0.434 -0.126 RESID 116 (L): 2.253 -0.232 ----- 0.460 -1.069 0.364 RESID 117 (K): 1.455 -0.024 ----- -0.329 1.342 -0.070 RESID 118 (V): -1.304 -0.410 ----- 0.574 1.048 -0.160 DATA CS_STAT_INFO N RMS: 2.409 ppm Count: 89 Average Difference: -0.045 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 97 Average Difference: 0.073 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 95 Average Difference: -0.228 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 93 Average Difference: -0.059 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 89 Average Difference: -0.152 +/- 0.445 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 123.961 -0.653 RESID 24 (A): HA 4.544 4.544 4.755 -0.211 RESID 24 (A): CA 50.311 50.311 50.035 0.276 RESID 24 (A): CB 18.597 18.597 19.698 -1.101 RESID 24 (A): H 7.820 7.820 8.014 -0.194 RESID 25 (P): HA 4.638 4.638 4.391 0.247 RESID 25 (P): CA 63.251 63.251 62.901 0.350 RESID 25 (P): CB 31.862 31.862 29.966 1.896 RESID 26 (N): N 120.016 120.016 119.466 0.550 RESID 26 (N): HA 5.227 5.227 5.407 -0.180 RESID 26 (N): CA 52.623 52.623 52.147 0.476 RESID 26 (N): CB 44.139 44.139 41.742 2.397 RESID 26 (N): H 9.079 9.079 8.152 0.927 RESID 27 (L): N 123.375 123.375 123.949 -0.574 RESID 27 (L): HA 4.237 4.237 4.523 -0.286 RESID 27 (L): CA 52.303 52.303 53.050 -0.747 RESID 27 (L): CB 42.817 42.817 42.890 -0.073 RESID 27 (L): H 8.098 8.098 8.610 -0.512 RESID 28 (A): N 126.889 126.889 129.630 -2.741 RESID 28 (A): HA 3.674 3.674 3.979 -0.305 RESID 28 (A): CA 52.381 52.381 52.682 -0.301 RESID 28 (A): CB 18.929 18.929 17.167 1.762 RESID 28 (A): H 9.215 9.215 8.981 0.234 RESID 29 (G): N 102.532 102.532 103.111 -0.579 RESID 29 (G): CA 44.838 44.838 44.860 -0.022 RESID 29 (G): H 7.943 7.943 8.491 -0.548 RESID 30 (A): N 125.002 125.002 121.837 3.165 RESID 30 (A): HA 4.251 4.251 4.722 -0.471 RESID 30 (A): CA 52.148 52.148 50.695 1.453 RESID 30 (A): CB 19.434 19.434 20.228 -0.794 RESID 30 (A): H 8.040 8.040 7.640 0.400 RESID 31 (V): N 119.492 119.492 123.980 -4.488 RESID 31 (V): HA 4.268 4.268 4.099 0.169 RESID 31 (V): CA 62.397 62.397 63.742 -1.345 RESID 31 (V): CB 34.958 34.958 32.584 2.374 RESID 31 (V): H 8.415 8.415 8.559 -0.144 RESID 32 (E): N 122.142 122.142 119.012 3.130 RESID 32 (E): HA 4.274 4.274 4.284 -0.010 RESID 32 (E): CA 56.196 56.196 56.713 -0.517 RESID 32 (E): CB 29.339 29.339 30.331 -0.992 RESID 32 (E): H 8.757 8.757 7.831 0.926 RESID 33 (F): HA 4.255 4.255 4.137 0.118 RESID 33 (F): CA 61.336 61.336 61.874 -0.538 RESID 33 (F): CB 38.644 38.644 39.288 -0.644 RESID 34 (S): N 112.028 112.028 112.360 -0.332 RESID 34 (S): HA 3.652 3.652 3.719 -0.067 RESID 34 (S): CA 61.642 61.642 61.299 0.343 RESID 34 (S): CB 61.807 61.807 61.867 -0.060 RESID 34 (S): H 8.902 8.902 8.553 0.349 RESID 35 (D): N 121.321 121.321 122.486 -1.165 RESID 35 (D): HA 4.498 4.498 4.488 0.010 RESID 35 (D): CA 56.560 56.560 56.182 0.378 RESID 35 (D): CB 41.227 41.227 41.081 0.146 RESID 35 (D): H 6.930 6.930 7.550 -0.620 RESID 36 (V): N 123.532 123.532 120.118 3.414 RESID 36 (V): HA 3.248 3.248 3.382 -0.134 RESID 36 (V): CA 67.358 67.358 66.722 0.635 RESID 36 (V): CB 32.092 32.092 31.777 0.315 RESID 36 (V): H 8.014 8.014 7.861 0.153 RESID 37 (K): N 118.036 118.036 117.285 0.751 RESID 37 (K): HA 3.467 3.467 3.610 -0.143 RESID 37 (K): CA 60.249 60.249 59.328 0.921 RESID 37 (K): CB 31.309 31.309 30.569 0.740 RESID 37 (K): H 8.384 8.384 7.794 0.590 RESID 38 (T): N 115.765 115.765 116.591 -0.826 RESID 38 (T): HA 3.872 3.872 4.035 -0.163 RESID 38 (T): CA 66.652 66.652 66.953 -0.301 RESID 38 (T): CB 68.664 68.664 68.439 0.225 RESID 38 (T): H 7.344 7.344 7.226 0.118 RESID 39 (L): N 123.362 123.362 121.201 2.161 RESID 39 (L): HA 4.347 4.347 4.395 -0.048 RESID 39 (L): CA 58.257 58.257 57.329 0.928 RESID 39 (L): CB 43.306 43.306 41.365 1.941 RESID 39 (L): H 7.701 7.701 7.606 0.095 RESID 40 (L): N 118.128 118.128 119.809 -1.681 RESID 40 (L): HA 4.375 4.375 4.119 0.256 RESID 40 (L): CA 58.311 58.311 58.218 0.093 RESID 40 (L): CB 42.788 42.788 41.397 1.391 RESID 40 (L): H 8.434 8.434 7.612 0.822 RESID 41 (K): N 117.838 117.838 119.197 -1.359 RESID 41 (K): HA 3.862 3.862 3.851 0.011 RESID 41 (K): CA 59.896 59.896 59.873 0.023 RESID 41 (K): CB 31.696 31.696 32.650 -0.954 RESID 41 (K): H 8.571 8.571 8.418 0.153 RESID 42 (E): N 122.248 122.248 117.246 5.002 RESID 42 (E): HA 3.891 3.891 4.224 -0.333 RESID 42 (E): CA 59.946 59.946 58.224 1.722 RESID 42 (E): CB 29.603 29.603 29.443 0.160 RESID 42 (E): H 8.276 8.276 7.811 0.465 RESID 43 (W): N 123.115 123.115 122.733 0.382 RESID 43 (W): HA 3.025 3.025 4.499 -1.474 RESID 43 (W): CA 58.805 58.805 60.497 -1.692 RESID 43 (W): CB 28.652 28.652 29.601 -0.949 RESID 43 (W): H 8.318 8.318 8.422 -0.104 RESID 44 (I): N 112.941 112.941 115.623 -2.682 RESID 44 (I): HA 2.539 2.539 3.606 -1.067 RESID 44 (I): CA 62.441 62.441 61.420 1.021 RESID 44 (I): CB 38.393 38.393 38.154 0.239 RESID 44 (I): H 7.567 7.567 7.491 0.076 RESID 45 (T): N 106.451 106.451 110.967 -4.516 RESID 45 (T): HA 4.080 4.080 4.302 -0.222 RESID 45 (T): CA 63.681 63.681 64.724 -1.043 RESID 45 (T): CB 70.147 70.147 69.647 0.500 RESID 45 (T): H 7.653 7.653 7.598 0.055 RESID 46 (T): N 110.600 110.600 116.297 -5.697 RESID 46 (T): HA 4.557 4.557 4.206 0.351 RESID 46 (T): CA 62.972 62.972 65.324 -2.352 RESID 46 (T): CB 71.039 71.039 69.433 1.606 RESID 46 (T): H 7.502 7.502 8.112 -0.610 RESID 47 (I): N 124.370 124.370 121.206 3.164 RESID 47 (I): HA 4.473 4.473 4.348 0.125 RESID 47 (I): CA 58.603 58.603 60.280 -1.677 RESID 47 (I): CB 36.501 36.501 40.412 -3.911 RESID 47 (I): H 7.533 7.533 7.330 0.203 RESID 48 (S): N 119.846 119.846 121.150 -1.304 RESID 48 (S): HA 4.498 4.498 4.724 -0.226 RESID 48 (S): CA 59.280 59.280 58.578 0.702 RESID 48 (S): CB 63.813 63.813 64.535 -0.722 RESID 48 (S): H 8.423 8.423 8.715 -0.292 RESID 49 (D): N 119.475 119.475 121.899 -2.424 RESID 49 (D): HA 4.799 4.799 4.801 -0.002 RESID 49 (D): CA 50.804 50.804 52.134 -1.330 RESID 49 (D): CB 41.481 41.481 41.502 -0.021 RESID 49 (D): H 7.298 7.298 7.950 -0.652 RESID 50 (P): HA 4.168 4.168 4.535 -0.367 RESID 50 (P): CA 61.912 61.912 62.660 -0.748 RESID 50 (P): CB 31.747 31.747 32.819 -1.072 RESID 51 (M): N 121.983 121.983 120.633 1.350 RESID 51 (M): HA 4.492 4.492 4.622 -0.130 RESID 51 (M): CA 55.165 55.165 54.486 0.679 RESID 51 (M): CB 33.974 33.974 35.202 -1.228 RESID 51 (M): H 9.258 9.258 8.485 0.773 RESID 52 (E): HA 3.832 3.832 3.739 0.093 RESID 52 (E): CA 60.499 60.499 60.330 0.169 RESID 52 (E): CB 29.723 29.723 29.257 0.466 RESID 53 (E): N 116.755 116.755 118.631 -1.876 RESID 53 (E): HA 4.065 4.065 4.147 -0.082 RESID 53 (E): CA 60.171 60.171 59.388 0.783 RESID 53 (E): CB 29.644 29.644 28.834 0.810 RESID 53 (E): H 9.834 9.834 8.671 1.163 RESID 54 (D): N 117.972 117.972 120.009 -2.037 RESID 54 (D): HA 4.998 4.998 4.358 0.640 RESID 54 (D): CA 58.061 58.061 57.215 0.846 RESID 54 (D): CB 42.266 42.266 40.479 1.787 RESID 54 (D): H 7.348 7.348 8.254 -0.906 RESID 55 (I): N 122.004 122.004 119.515 2.489 RESID 55 (I): HA 3.935 3.935 3.992 -0.057 RESID 55 (I): CA 66.531 66.531 64.696 1.835 RESID 55 (I): CB 38.139 38.139 38.048 0.091 RESID 55 (I): H 8.081 8.081 8.141 -0.060 RESID 56 (L): N 117.547 117.547 120.442 -2.895 RESID 56 (L): HA 4.150 4.150 4.184 -0.034 RESID 56 (L): CA 57.935 57.935 58.089 -0.154 RESID 56 (L): CB 40.977 40.977 41.714 -0.737 RESID 56 (L): H 8.770 8.770 7.530 1.240 RESID 57 (Q): N 119.917 119.917 117.637 2.280 RESID 57 (Q): HA 4.066 4.066 4.028 0.038 RESID 57 (Q): CA 60.371 60.371 58.921 1.450 RESID 57 (Q): CB 27.940 27.940 28.134 -0.194 RESID 57 (Q): H 7.734 7.734 7.986 -0.252 RESID 58 (V): N 122.347 122.347 117.986 4.361 RESID 58 (V): HA 3.615 3.615 3.810 -0.195 RESID 58 (V): CA 67.230 67.230 65.603 1.627 RESID 58 (V): CB 31.272 31.272 31.270 0.002 RESID 58 (V): H 7.727 7.727 7.254 0.473 RESID 59 (V): N 121.131 121.131 121.361 -0.230 RESID 59 (V): HA 3.406 3.406 3.653 -0.247 RESID 59 (V): CA 68.048 68.048 66.778 1.270 RESID 59 (V): CB 31.542 31.542 31.485 0.057 RESID 59 (V): H 8.341 8.341 7.734 0.607 RESID 60 (R): N 120.942 120.942 118.513 2.429 RESID 60 (R): HA 4.115 4.115 4.179 -0.064 RESID 60 (R): CA 58.413 58.413 57.723 0.690 RESID 60 (R): CB 29.741 29.741 29.198 0.543 RESID 60 (R): H 8.457 8.457 7.917 0.540 RESID 61 (Y): N 120.718 120.718 122.251 -1.533 RESID 61 (Y): HA 4.566 4.566 4.325 0.241 RESID 61 (Y): CA 60.754 60.754 61.566 -0.812 RESID 61 (Y): CB 38.353 38.353 38.450 -0.097 RESID 61 (Y): H 7.833 7.833 7.523 0.310 RESID 62 (C): N 114.924 114.924 117.380 -2.456 RESID 62 (C): HA 3.673 3.673 3.930 -0.257 RESID 62 (C): CA 64.281 64.281 64.198 0.083 RESID 62 (C): CB 27.717 27.717 28.418 -0.701 RESID 62 (C): H 8.079 8.079 8.430 -0.351 RESID 63 (T): N 114.103 114.103 113.587 0.516 RESID 63 (T): HA 3.852 3.852 3.944 -0.092 RESID 63 (T): CA 66.871 66.871 66.205 0.666 RESID 63 (T): CB 67.762 67.762 68.024 -0.262 RESID 63 (T): H 8.721 8.721 8.419 0.302 RESID 64 (D): N 126.664 126.664 122.026 4.638 RESID 64 (D): HA 4.421 4.421 4.558 -0.137 RESID 64 (D): CA 57.784 57.784 56.730 1.054 RESID 64 (D): CB 39.241 39.241 40.320 -1.079 RESID 64 (D): H 8.771 8.771 7.516 1.255 RESID 65 (L): N 119.722 119.722 120.534 -0.812 RESID 65 (L): HA 3.872 3.872 3.959 -0.087 RESID 65 (L): CA 58.251 58.251 58.020 0.231 RESID 65 (L): CB 41.490 41.490 41.641 -0.151 RESID 65 (L): H 7.850 7.850 7.512 0.338 RESID 66 (I): N 119.189 119.189 118.869 0.320 RESID 66 (I): HA 3.398 3.398 3.860 -0.462 RESID 66 (I): CA 66.198 66.198 65.899 0.299 RESID 66 (I): CB 37.730 37.730 37.986 -0.256 RESID 66 (I): H 7.636 7.636 7.356 0.280 RESID 67 (E): N 123.166 123.166 118.063 5.103 RESID 67 (E): HA 3.995 3.995 4.027 -0.032 RESID 67 (E): CA 59.595 59.595 58.558 1.037 RESID 67 (E): CB 29.183 29.183 29.186 -0.003 RESID 67 (E): H 8.512 8.512 8.000 0.512 RESID 68 (E): N 116.524 116.524 116.834 -0.310 RESID 68 (E): HA 4.295 4.295 4.310 -0.015 RESID 68 (E): CA 55.778 55.778 56.456 -0.678 RESID 68 (E): CB 29.535 29.535 30.482 -0.947 RESID 68 (E): H 7.633 7.633 8.145 -0.512 RESID 69 (K): N 116.625 116.625 115.530 1.095 RESID 69 (K): HA 3.645 3.645 4.110 -0.465 RESID 69 (K): CA 57.369 57.369 56.940 0.429 RESID 69 (K): CB 29.800 29.800 29.526 0.273 RESID 69 (K): H 8.066 8.066 7.848 0.218 RESID 70 (D): N 122.727 122.727 118.712 4.015 RESID 70 (D): HA 5.040 5.040 4.922 0.118 RESID 70 (D): CA 51.396 51.396 52.835 -1.439 RESID 70 (D): CB 38.761 38.761 41.084 -2.324 RESID 70 (D): H 8.483 8.483 8.555 -0.072 RESID 71 (L): N 119.712 119.712 120.232 -0.520 RESID 71 (L): HA 3.881 3.881 3.832 0.049 RESID 71 (L): CA 56.512 56.512 57.310 -0.798 RESID 71 (L): CB 40.247 40.247 41.157 -0.910 RESID 71 (L): H 7.515 7.515 8.217 -0.702 RESID 72 (E): N 121.320 121.320 119.867 1.453 RESID 72 (E): HA 4.048 4.048 3.851 0.197 RESID 72 (E): CA 59.506 59.506 59.536 -0.030 RESID 72 (E): CB 29.319 29.319 29.272 0.047 RESID 72 (E): H 8.561 8.561 8.557 0.004 RESID 73 (K): N 119.338 119.338 117.495 1.843 RESID 73 (K): HA 3.737 3.737 3.852 -0.115 RESID 73 (K): CA 59.508 59.508 58.127 1.381 RESID 73 (K): CB 32.369 32.369 32.148 0.221 RESID 73 (K): H 7.448 7.448 7.495 -0.047 RESID 74 (L): N 117.830 117.830 123.935 -6.105 RESID 74 (L): HA 3.880 3.880 4.003 -0.123 RESID 74 (L): CA 57.942 57.942 58.657 -0.715 RESID 74 (L): CB 41.496 41.496 41.862 -0.366 RESID 74 (L): H 7.516 7.516 7.465 0.051 RESID 75 (D): N 117.736 117.736 118.527 -0.791 RESID 75 (D): HA 4.242 4.242 4.405 -0.163 RESID 75 (D): CA 57.852 57.852 57.778 0.074 RESID 75 (D): CB 42.323 42.323 40.701 1.622 RESID 75 (D): H 7.828 7.828 7.947 -0.119 RESID 76 (L): N 116.254 116.254 120.127 -3.873 RESID 76 (L): HA 3.910 3.910 4.196 -0.286 RESID 76 (L): CA 57.957 57.957 57.624 0.333 RESID 76 (L): CB 41.827 41.827 41.958 -0.131 RESID 76 (L): H 7.454 7.454 7.311 0.143 RESID 77 (V): N 120.653 120.653 119.553 1.100 RESID 77 (V): HA 3.964 3.964 3.839 0.125 RESID 77 (V): CA 66.879 66.879 66.644 0.235 RESID 77 (V): CB 32.019 32.019 31.639 0.380 RESID 77 (V): H 8.626 8.626 8.552 0.074 RESID 78 (I): N 122.189 122.189 120.524 1.665 RESID 78 (I): HA 3.986 3.986 3.970 0.016 RESID 78 (I): CA 63.840 63.840 64.907 -1.067 RESID 78 (I): CB 35.672 35.672 36.853 -1.181 RESID 78 (I): H 8.755 8.755 8.939 -0.184 RESID 79 (K): N 119.030 119.030 119.648 -0.618 RESID 79 (K): HA 3.881 3.881 3.968 -0.087 RESID 79 (K): CA 60.438 60.438 59.023 1.415 RESID 79 (K): CB 32.622 32.622 31.524 1.097 RESID 79 (K): H 8.413 8.413 7.759 0.654 RESID 80 (Y): N 121.226 121.226 121.874 -0.648 RESID 80 (Y): HA 4.308 4.308 4.117 0.191 RESID 80 (Y): CA 62.004 62.004 61.573 0.431 RESID 80 (Y): CB 39.011 39.011 38.910 0.101 RESID 80 (Y): H 8.205 8.205 7.906 0.299 RESID 81 (M): N 116.428 116.428 116.340 0.088 RESID 81 (M): HA 3.711 3.711 4.055 -0.344 RESID 81 (M): CA 60.733 60.733 59.051 1.681 RESID 81 (M): CB 33.894 33.894 32.542 1.352 RESID 81 (M): H 8.578 8.578 8.858 -0.280 RESID 82 (K): N 119.778 119.778 121.025 -1.247 RESID 82 (K): HA 2.693 2.693 3.458 -0.765 RESID 82 (K): CA 59.983 59.983 59.937 0.046 RESID 82 (K): CB 32.791 32.791 31.973 0.818 RESID 82 (K): H 8.594 8.594 7.962 0.632 RESID 83 (R): N 116.474 116.474 118.283 -1.809 RESID 83 (R): HA 3.854 3.854 3.937 -0.083 RESID 83 (R): CA 58.481 58.481 58.924 -0.443 RESID 83 (R): CB 29.602 29.602 29.340 0.262 RESID 83 (R): H 7.145 7.145 7.731 -0.586 RESID 84 (L): N 116.576 116.576 120.519 -3.943 RESID 84 (L): HA 3.828 3.828 3.958 -0.130 RESID 84 (L): CA 56.934 56.934 57.071 -0.137 RESID 84 (L): CB 43.039 43.039 41.862 1.177 RESID 84 (L): H 7.284 7.284 7.073 0.211 RESID 85 (M): N 115.841 115.841 116.554 -0.713 RESID 85 (M): HA 3.756 3.756 3.715 0.041 RESID 85 (M): CA 59.260 59.260 58.301 0.959 RESID 85 (M): CB 32.487 32.487 32.498 -0.011 RESID 85 (M): H 8.683 8.683 8.215 0.468 RESID 86 (Q): N 114.640 114.640 114.718 -0.078 RESID 86 (Q): HA 4.361 4.361 4.159 0.202 RESID 86 (Q): CA 56.857 56.857 58.058 -1.201 RESID 86 (Q): CB 27.630 27.630 29.085 -1.455 RESID 86 (Q): H 7.513 7.513 8.222 -0.709 RESID 87 (Q): N 117.352 117.352 117.442 -0.090 RESID 87 (Q): HA 4.222 4.222 4.179 0.043 RESID 87 (Q): CA 56.334 56.334 56.585 -0.251 RESID 87 (Q): CB 29.139 29.139 28.625 0.514 RESID 87 (Q): H 7.277 7.277 7.642 -0.365 RESID 88 (S): N 113.778 113.778 116.526 -2.748 RESID 88 (S): HA 4.431 4.431 4.229 0.202 RESID 88 (S): CA 58.372 58.372 60.060 -1.688 RESID 88 (S): CB 63.525 63.525 63.774 -0.249 RESID 88 (S): H 7.482 7.482 7.557 -0.075 RESID 89 (V): N 120.934 120.934 118.970 1.964 RESID 89 (V): HA 4.163 4.163 4.150 0.013 RESID 89 (V): CA 62.661 62.661 63.437 -0.776 RESID 89 (V): CB 31.972 31.972 32.428 -0.456 RESID 89 (V): H 8.188 8.188 8.559 -0.371 RESID 90 (E): N 120.714 120.714 120.314 0.400 RESID 90 (E): HA 4.441 4.441 4.407 0.034 RESID 90 (E): CA 55.945 55.945 55.828 0.117 RESID 90 (E): CB 29.607 29.607 29.153 0.454 RESID 90 (E): H 8.411 8.411 8.065 0.346 RESID 91 (S): HA 4.451 4.451 4.180 0.271 RESID 91 (S): CA 59.681 59.681 60.848 -1.167 RESID 91 (S): CB 63.893 63.893 63.339 0.554 RESID 92 (V): HA 4.012 4.012 3.648 0.364 RESID 92 (V): CA 64.738 64.738 65.031 -0.293 RESID 92 (V): CB 31.013 31.013 31.357 -0.344 RESID 93 (W): N 121.614 121.614 119.291 2.323 RESID 93 (W): HA 4.499 4.499 4.284 0.215 RESID 93 (W): CA 59.676 59.676 60.429 -0.753 RESID 93 (W): CB 29.857 29.857 29.217 0.640 RESID 93 (W): H 7.551 7.551 8.027 -0.476 RESID 94 (N): N 119.013 119.013 116.887 2.126 RESID 94 (N): HA 4.395 4.395 4.437 -0.042 RESID 94 (N): CA 57.238 57.238 57.033 0.205 RESID 94 (N): CB 38.747 38.747 38.457 0.290 RESID 94 (N): H 7.794 7.794 8.188 -0.394 RESID 95 (M): N 117.158 117.158 118.245 -1.087 RESID 95 (M): HA 4.346 4.346 4.385 -0.039 RESID 95 (M): CA 58.445 58.445 58.517 -0.072 RESID 95 (M): CB 32.436 32.436 32.469 -0.033 RESID 95 (M): H 7.751 7.751 7.498 0.253 RESID 96 (A): N 123.406 123.406 123.285 0.121 RESID 96 (A): HA 4.207 4.207 4.140 0.067 RESID 96 (A): CA 55.445 55.445 55.328 0.117 RESID 96 (A): CB 17.505 17.505 18.133 -0.628 RESID 96 (A): H 7.920 7.920 7.773 0.147 RESID 97 (F): N 117.830 117.830 119.200 -1.370 RESID 97 (F): HA 4.204 4.204 4.282 -0.077 RESID 97 (F): CA 62.853 62.853 61.276 1.577 RESID 97 (F): CB 38.147 38.147 39.042 -0.895 RESID 97 (F): H 8.431 8.431 8.200 0.231 RESID 98 (D): N 118.570 118.570 119.618 -1.048 RESID 98 (D): HA 4.248 4.248 4.127 0.121 RESID 98 (D): CA 57.702 57.702 57.144 0.558 RESID 98 (D): CB 40.400 40.400 40.683 -0.283 RESID 98 (D): H 7.805 7.805 7.873 -0.068 RESID 99 (F): N 119.874 119.874 120.918 -1.044 RESID 99 (F): HA 4.294 4.294 4.178 0.116 RESID 99 (F): CA 61.183 61.183 61.584 -0.401 RESID 99 (F): CB 39.482 39.482 39.322 0.160 RESID 99 (F): H 7.920 7.920 8.085 -0.165 RESID 100 (I): N 122.589 122.589 119.384 3.205 RESID 100 (I): HA 3.403 3.403 3.499 -0.096 RESID 100 (I): CA 66.097 66.097 65.502 0.595 RESID 100 (I): CB 38.692 38.692 37.998 0.694 RESID 100 (I): H 8.573 8.573 8.142 0.431 RESID 101 (L): N 119.531 119.531 120.319 -0.788 RESID 101 (L): HA 3.714 3.714 3.785 -0.071 RESID 101 (L): CA 57.998 57.998 58.050 -0.052 RESID 101 (L): CB 40.707 40.707 41.295 -0.588 RESID 101 (L): H 8.716 8.716 7.754 0.962 RESID 102 (D): N 118.371 118.371 118.752 -0.381 RESID 102 (D): HA 4.251 4.251 4.315 -0.064 RESID 102 (D): CA 57.493 57.493 56.784 0.709 RESID 102 (D): CB 40.779 40.779 40.735 0.044 RESID 102 (D): H 8.343 8.343 8.233 0.110 RESID 103 (N): N 115.409 115.409 116.485 -1.076 RESID 103 (N): HA 4.133 4.133 4.648 -0.515 RESID 103 (N): CA 57.079 57.079 55.018 2.061 RESID 103 (N): CB 39.990 39.990 40.166 -0.175 RESID 103 (N): H 7.393 7.393 7.217 0.176 RESID 104 (V): N 119.972 119.972 122.482 -2.510 RESID 104 (V): HA 3.417 3.417 3.606 -0.189 RESID 104 (V): CA 66.949 66.949 67.315 -0.366 RESID 104 (V): CB 31.822 31.822 31.917 -0.095 RESID 104 (V): H 8.299 8.299 8.533 -0.234 RESID 105 (Q): N 118.449 118.449 117.691 0.758 RESID 105 (Q): HA 4.394 4.394 3.951 0.443 RESID 105 (Q): CA 59.020 59.020 58.790 0.230 RESID 105 (Q): CB 28.590 28.590 27.882 0.708 RESID 105 (Q): H 8.763 8.763 8.048 0.715 RESID 106 (V): N 118.643 118.643 119.613 -0.970 RESID 106 (V): HA 3.714 3.714 3.764 -0.050 RESID 106 (V): CA 66.408 66.408 66.375 0.033 RESID 106 (V): CB 31.697 31.697 31.420 0.277 RESID 106 (V): H 7.607 7.607 7.608 -0.001 RESID 107 (V): N 120.205 120.205 119.896 0.309 RESID 107 (V): HA 3.729 3.729 3.661 0.068 RESID 107 (V): CA 66.373 66.373 65.840 0.534 RESID 107 (V): CB 31.318 31.318 31.828 -0.510 RESID 107 (V): H 7.329 7.329 7.348 -0.019 RESID 108 (L): N 123.706 123.706 119.235 4.471 RESID 108 (L): HA 4.023 4.023 4.187 -0.164 RESID 108 (L): CA 58.902 58.902 58.163 0.738 RESID 108 (L): CB 41.975 41.975 41.556 0.419 RESID 108 (L): H 8.742 8.742 8.473 0.269 RESID 109 (Q): N 119.622 119.622 119.005 0.617 RESID 109 (Q): HA 3.981 3.981 4.137 -0.156 RESID 109 (Q): CA 59.066 59.066 58.826 0.240 RESID 109 (Q): CB 28.267 28.267 28.749 -0.482 RESID 109 (Q): H 8.456 8.456 7.830 0.626 RESID 110 (Q): N 117.492 117.492 117.329 0.163 RESID 110 (Q): HA 4.074 4.074 4.080 -0.006 RESID 110 (Q): CA 58.076 58.076 58.175 -0.099 RESID 110 (Q): CB 28.692 28.692 28.593 0.099 RESID 110 (Q): H 8.060 8.060 7.922 0.138 RESID 111 (T): N 112.944 112.944 113.326 -0.382 RESID 111 (T): HA 4.017 4.017 4.030 -0.013 RESID 111 (T): CA 65.020 65.020 64.585 0.435 RESID 111 (T): CB 69.543 69.543 69.607 -0.064 RESID 111 (T): H 7.934 7.934 7.393 0.541 RESID 112 (Y): N 118.273 118.273 117.894 0.379 RESID 112 (Y): HA 4.697 4.697 4.579 0.118 RESID 112 (Y): CA 58.420 58.420 58.918 -0.498 RESID 112 (Y): CB 40.341 40.341 39.499 0.842 RESID 112 (Y): H 8.404 8.404 8.304 0.100 RESID 113 (G): N 109.593 109.593 105.082 4.511 RESID 113 (G): CA 46.009 46.009 45.094 0.915 RESID 113 (G): H 7.990 7.990 7.868 0.122 RESID 114 (S): N 113.965 113.965 115.325 -1.360 RESID 114 (S): HA 4.630 4.630 4.665 -0.035 RESID 114 (S): CA 57.356 57.356 57.071 0.285 RESID 114 (S): CB 64.543 64.543 64.127 0.416 RESID 114 (S): H 7.636 7.636 7.974 -0.338 RESID 115 (T): N 110.456 110.456 110.022 0.434 RESID 115 (T): HA 4.406 4.406 4.626 -0.220 RESID 115 (T): CA 61.125 61.125 60.305 0.820 RESID 115 (T): CB 70.288 70.288 71.168 -0.880 RESID 115 (T): H 7.828 7.828 7.866 -0.038 RESID 116 (L): N 123.832 123.832 121.544 2.288 RESID 116 (L): HA 4.306 4.306 4.545 -0.239 RESID 116 (L): CA 54.883 54.883 54.033 0.850 RESID 116 (L): CB 42.795 42.795 44.351 -1.556 RESID 116 (L): H 8.741 8.741 8.508 0.233 RESID 117 (K): N 124.713 124.713 125.002 -0.289 RESID 117 (K): HA 4.413 4.413 4.377 0.036 RESID 117 (K): CA 55.551 55.551 56.041 -0.490 RESID 117 (K): CB 32.551 32.551 31.328 1.223 RESID 117 (K): H 8.479 8.479 8.548 -0.069 RESID 118 (V): N 122.419 122.419 123.096 -0.677 RESID 118 (V): HA 4.242 4.242 4.583 -0.342 RESID 118 (V): CA 61.955 61.955 61.275 0.680 RESID 118 (V): CB 32.837 32.837 32.110 0.727 RESID 118 (V): H 8.268 8.268 8.251 0.017 N HA C CA CB H RESID 25 (P): ----- 0.247 ----- 0.350 1.896 ----- RESID 26 (N): 0.550 -0.180 ----- 0.476 2.397 0.927 RESID 27 (L): -0.574 -0.286 ----- -0.747 -0.073 -0.512 RESID 28 (A): -2.741 -0.305 ----- -0.301 1.762 0.234 RESID 29 (G): -0.579 ----- ----- -0.022 ----- -0.548 RESID 30 (A): 3.165 -0.471 ----- 1.453 -0.794 0.400 RESID 31 (V): -4.488 0.169 ----- -1.345 2.374 -0.144 RESID 32 (E): 3.130 -0.010 ----- -0.517 -0.992 0.926 RESID 33 (F): ----- 0.118 ----- -0.538 -0.644 ----- RESID 34 (S): -0.332 -0.067 ----- 0.343 -0.060 0.349 RESID 35 (D): -1.165 0.010 ----- 0.378 0.146 -0.620 RESID 36 (V): 3.414 -0.134 ----- 0.635 0.315 0.153 RESID 37 (K): 0.751 -0.143 ----- 0.921 0.740 0.590 RESID 38 (T): -0.826 -0.163 ----- -0.301 0.225 0.118 RESID 39 (L): 2.161 -0.048 ----- 0.928 1.941 0.095 RESID 40 (L): -1.681 0.256 ----- 0.093 1.391 0.822 RESID 41 (K): -1.359 0.011 ----- 0.023 -0.954 0.153 RESID 42 (E): 5.002 -0.333 ----- 1.722 0.160 0.465 RESID 43 (W): 0.382 -1.474 ----- -1.692 -0.949 -0.104 RESID 44 (I): -2.682 -1.067 ----- 1.021 0.239 0.076 RESID 45 (T): -4.516 -0.222 ----- -1.043 0.500 0.055 RESID 46 (T): -5.697 0.351 ----- -2.352 1.606 -0.610 RESID 47 (I): 3.164 0.125 ----- -1.677 -3.911 0.203 RESID 48 (S): -1.304 -0.226 ----- 0.702 -0.722 -0.292 RESID 49 (D): -2.424 -0.002 ----- -1.330 -0.021 -0.652 RESID 50 (P): ----- -0.367 ----- -0.748 -1.072 ----- RESID 51 (M): 1.350 -0.130 ----- 0.679 -1.228 0.773 RESID 52 (E): ----- 0.093 ----- 0.169 0.466 ----- RESID 53 (E): -1.876 -0.082 ----- 0.783 0.810 1.163 RESID 54 (D): -2.037 0.640 ----- 0.846 1.787 -0.906 RESID 55 (I): 2.489 -0.057 ----- 1.835 0.091 -0.060 RESID 56 (L): -2.895 -0.034 ----- -0.154 -0.737 1.240 RESID 57 (Q): 2.280 0.038 ----- 1.450 -0.194 -0.252 RESID 58 (V): 4.361 -0.195 ----- 1.627 0.002 0.473 RESID 59 (V): -0.230 -0.247 ----- 1.270 0.057 0.607 RESID 60 (R): 2.429 -0.064 ----- 0.690 0.543 0.540 RESID 61 (Y): -1.533 0.241 ----- -0.812 -0.097 0.310 RESID 62 (C): -2.456 -0.257 ----- 0.083 -0.701 -0.351 RESID 63 (T): 0.516 -0.092 ----- 0.666 -0.262 0.302 RESID 64 (D): 4.638 -0.137 ----- 1.054 -1.079 1.255 RESID 65 (L): -0.812 -0.087 ----- 0.231 -0.151 0.338 RESID 66 (I): 0.320 -0.462 ----- 0.299 -0.256 0.280 RESID 67 (E): 5.103 -0.032 ----- 1.037 -0.003 0.512 RESID 68 (E): -0.310 -0.015 ----- -0.678 -0.947 -0.512 RESID 69 (K): 1.095 -0.465 ----- 0.429 0.273 0.218 RESID 70 (D): 4.015 0.118 ----- -1.439 -2.324 -0.072 RESID 71 (L): -0.520 0.049 ----- -0.798 -0.910 -0.702 RESID 72 (E): 1.453 0.197 ----- -0.030 0.047 0.004 RESID 73 (K): 1.843 -0.115 ----- 1.381 0.221 -0.047 RESID 74 (L): -6.105 -0.123 ----- -0.715 -0.366 0.051 RESID 75 (D): -0.791 -0.163 ----- 0.074 1.622 -0.119 RESID 76 (L): -3.873 -0.286 ----- 0.333 -0.131 0.143 RESID 77 (V): 1.100 0.125 ----- 0.235 0.380 0.074 RESID 78 (I): 1.665 0.016 ----- -1.067 -1.181 -0.184 RESID 79 (K): -0.618 -0.087 ----- 1.415 1.097 0.654 RESID 80 (Y): -0.648 0.191 ----- 0.431 0.101 0.299 RESID 81 (M): 0.088 -0.344 ----- 1.681 1.352 -0.280 RESID 82 (K): -1.247 -0.765 ----- 0.046 0.818 0.632 RESID 83 (R): -1.809 -0.083 ----- -0.443 0.262 -0.586 RESID 84 (L): -3.943 -0.130 ----- -0.137 1.177 0.211 RESID 85 (M): -0.713 0.041 ----- 0.959 -0.011 0.468 RESID 86 (Q): -0.078 0.202 ----- -1.201 -1.455 -0.709 RESID 87 (Q): -0.090 0.043 ----- -0.251 0.514 -0.365 RESID 88 (S): -2.748 0.202 ----- -1.688 -0.249 -0.075 RESID 89 (V): 1.964 0.013 ----- -0.776 -0.456 -0.371 RESID 90 (E): 0.400 0.034 ----- 0.117 0.454 0.346 RESID 91 (S): ----- 0.271 ----- -1.167 0.554 ----- RESID 92 (V): ----- 0.364 ----- -0.293 -0.344 ----- RESID 93 (W): 2.323 0.215 ----- -0.753 0.640 -0.476 RESID 94 (N): 2.126 -0.042 ----- 0.205 0.290 -0.394 RESID 95 (M): -1.087 -0.039 ----- -0.072 -0.033 0.253 RESID 96 (A): 0.121 0.067 ----- 0.117 -0.628 0.147 RESID 97 (F): -1.370 -0.077 ----- 1.577 -0.895 0.231 RESID 98 (D): -1.048 0.121 ----- 0.558 -0.283 -0.068 RESID 99 (F): -1.044 0.116 ----- -0.401 0.160 -0.165 RESID 100 (I): 3.205 -0.096 ----- 0.595 0.694 0.431 RESID 101 (L): -0.788 -0.071 ----- -0.052 -0.588 0.962 RESID 102 (D): -0.381 -0.064 ----- 0.709 0.044 0.110 RESID 103 (N): -1.076 -0.515 ----- 2.061 -0.175 0.176 RESID 104 (V): -2.510 -0.189 ----- -0.366 -0.095 -0.234 RESID 105 (Q): 0.758 0.443 ----- 0.230 0.708 0.715 RESID 106 (V): -0.970 -0.050 ----- 0.033 0.277 -0.001 RESID 107 (V): 0.309 0.068 ----- 0.534 -0.510 -0.019 RESID 108 (L): 4.471 -0.164 ----- 0.738 0.419 0.269 RESID 109 (Q): 0.617 -0.156 ----- 0.240 -0.482 0.626 RESID 110 (Q): 0.163 -0.006 ----- -0.099 0.099 0.138 RESID 111 (T): -0.382 -0.013 ----- 0.435 -0.064 0.541 RESID 112 (Y): 0.379 0.118 ----- -0.498 0.842 0.100 RESID 113 (G): 4.511 ----- ----- 0.915 ----- 0.122 RESID 114 (S): -1.360 -0.035 ----- 0.285 0.416 -0.338 RESID 115 (T): 0.434 -0.220 ----- 0.820 -0.880 -0.038 RESID 116 (L): 2.288 -0.239 ----- 0.850 -1.556 0.233 RESID 117 (K): -0.289 0.036 ----- -0.490 1.223 -0.069 RESID 118 (V): -0.677 -0.342 ----- 0.680 0.727 0.017 DATA CS_STAT_INFO N RMS: 2.332 ppm Count: 89 Average Difference: -0.013 +/- 2.345 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 97 Average Difference: 0.061 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 95 Average Difference: -0.144 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 0.972 ppm Count: 93 Average Difference: -0.046 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 89 Average Difference: -0.118 +/- 0.456 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 123.972 -0.664 RESID 24 (A): HA 4.544 4.544 4.808 -0.264 RESID 24 (A): CA 50.311 50.311 50.120 0.192 RESID 24 (A): CB 18.597 18.597 19.254 -0.657 RESID 24 (A): H 7.820 7.820 8.248 -0.428 RESID 25 (P): HA 4.638 4.638 4.390 0.248 RESID 25 (P): CA 63.251 63.251 62.892 0.359 RESID 25 (P): CB 31.862 31.862 30.424 1.438 RESID 26 (N): N 120.016 120.016 120.653 -0.637 RESID 26 (N): HA 5.227 5.227 5.521 -0.294 RESID 26 (N): CA 52.623 52.623 52.111 0.512 RESID 26 (N): CB 44.139 44.139 42.332 1.807 RESID 26 (N): H 9.079 9.079 8.112 0.967 RESID 27 (L): N 123.375 123.375 123.358 0.017 RESID 27 (L): HA 4.237 4.237 4.361 -0.124 RESID 27 (L): CA 52.303 52.303 53.624 -1.321 RESID 27 (L): CB 42.817 42.817 42.735 0.082 RESID 27 (L): H 8.098 8.098 8.504 -0.406 RESID 28 (A): N 126.889 126.889 129.487 -2.598 RESID 28 (A): HA 3.674 3.674 3.915 -0.241 RESID 28 (A): CA 52.381 52.381 53.097 -0.716 RESID 28 (A): CB 18.929 18.929 17.320 1.609 RESID 28 (A): H 9.215 9.215 8.815 0.400 RESID 29 (G): N 102.532 102.532 102.086 0.446 RESID 29 (G): CA 44.838 44.838 44.668 0.170 RESID 29 (G): H 7.943 7.943 8.459 -0.516 RESID 30 (A): N 125.002 125.002 121.927 3.075 RESID 30 (A): HA 4.251 4.251 4.672 -0.421 RESID 30 (A): CA 52.148 52.148 50.834 1.314 RESID 30 (A): CB 19.434 19.434 20.559 -1.125 RESID 30 (A): H 8.040 8.040 7.561 0.479 RESID 31 (V): N 119.492 119.492 124.230 -4.738 RESID 31 (V): HA 4.268 4.268 4.087 0.181 RESID 31 (V): CA 62.397 62.397 63.990 -1.593 RESID 31 (V): CB 34.958 34.958 32.768 2.190 RESID 31 (V): H 8.415 8.415 8.586 -0.171 RESID 32 (E): N 122.142 122.142 119.483 2.659 RESID 32 (E): HA 4.274 4.274 4.302 -0.028 RESID 32 (E): CA 56.196 56.196 56.265 -0.069 RESID 32 (E): CB 29.339 29.339 30.513 -1.174 RESID 32 (E): H 8.757 8.757 7.857 0.900 RESID 33 (F): HA 4.255 4.255 4.195 0.060 RESID 33 (F): CA 61.336 61.336 61.760 -0.424 RESID 33 (F): CB 38.644 38.644 39.516 -0.872 RESID 34 (S): N 112.028 112.028 114.188 -2.160 RESID 34 (S): HA 3.652 3.652 3.692 -0.040 RESID 34 (S): CA 61.642 61.642 61.767 -0.125 RESID 34 (S): CB 61.807 61.807 62.246 -0.439 RESID 34 (S): H 8.902 8.902 8.499 0.403 RESID 35 (D): N 121.321 121.321 120.200 1.121 RESID 35 (D): HA 4.498 4.498 4.416 0.082 RESID 35 (D): CA 56.560 56.560 57.048 -0.488 RESID 35 (D): CB 41.227 41.227 40.352 0.875 RESID 35 (D): H 6.930 6.930 7.519 -0.589 RESID 36 (V): N 123.532 123.532 119.794 3.738 RESID 36 (V): HA 3.248 3.248 3.498 -0.250 RESID 36 (V): CA 67.358 67.358 66.165 1.193 RESID 36 (V): CB 32.092 32.092 31.601 0.491 RESID 36 (V): H 8.014 8.014 7.553 0.461 RESID 37 (K): N 118.036 118.036 117.593 0.443 RESID 37 (K): HA 3.467 3.467 3.602 -0.135 RESID 37 (K): CA 60.249 60.249 59.229 1.020 RESID 37 (K): CB 31.309 31.309 30.560 0.749 RESID 37 (K): H 8.384 8.384 7.937 0.447 RESID 38 (T): N 115.765 115.765 116.515 -0.750 RESID 38 (T): HA 3.872 3.872 4.089 -0.217 RESID 38 (T): CA 66.652 66.652 66.101 0.551 RESID 38 (T): CB 68.664 68.664 68.361 0.303 RESID 38 (T): H 7.344 7.344 7.353 -0.009 RESID 39 (L): N 123.362 123.362 121.419 1.943 RESID 39 (L): HA 4.347 4.347 4.341 0.006 RESID 39 (L): CA 58.257 58.257 57.605 0.652 RESID 39 (L): CB 43.306 43.306 41.647 1.659 RESID 39 (L): H 7.701 7.701 7.303 0.398 RESID 40 (L): N 118.128 118.128 119.915 -1.787 RESID 40 (L): HA 4.375 4.375 4.128 0.247 RESID 40 (L): CA 58.311 58.311 58.225 0.086 RESID 40 (L): CB 42.788 42.788 41.438 1.350 RESID 40 (L): H 8.434 8.434 7.857 0.577 RESID 41 (K): N 117.838 117.838 119.205 -1.367 RESID 41 (K): HA 3.862 3.862 3.856 0.006 RESID 41 (K): CA 59.896 59.896 59.858 0.038 RESID 41 (K): CB 31.696 31.696 32.629 -0.933 RESID 41 (K): H 8.571 8.571 8.356 0.215 RESID 42 (E): N 122.248 122.248 117.018 5.230 RESID 42 (E): HA 3.891 3.891 4.222 -0.331 RESID 42 (E): CA 59.946 59.946 58.192 1.754 RESID 42 (E): CB 29.603 29.603 29.452 0.151 RESID 42 (E): H 8.276 8.276 7.776 0.500 RESID 43 (W): N 123.115 123.115 121.909 1.206 RESID 43 (W): HA 3.025 3.025 4.456 -1.431 RESID 43 (W): CA 58.805 58.805 60.622 -1.817 RESID 43 (W): CB 28.652 28.652 29.425 -0.773 RESID 43 (W): H 8.318 8.318 7.996 0.322 RESID 44 (I): N 112.941 112.941 114.050 -1.109 RESID 44 (I): HA 2.539 2.539 3.462 -0.923 RESID 44 (I): CA 62.441 62.441 61.048 1.393 RESID 44 (I): CB 38.393 38.393 37.854 0.539 RESID 44 (I): H 7.567 7.567 7.503 0.064 RESID 45 (T): N 106.451 106.451 113.993 -7.542 RESID 45 (T): HA 4.080 4.080 4.295 -0.215 RESID 45 (T): CA 63.681 63.681 64.104 -0.423 RESID 45 (T): CB 70.147 70.147 69.174 0.973 RESID 45 (T): H 7.653 7.653 7.661 -0.008 RESID 46 (T): N 110.600 110.600 116.575 -5.975 RESID 46 (T): HA 4.557 4.557 4.265 0.292 RESID 46 (T): CA 62.972 62.972 64.590 -1.618 RESID 46 (T): CB 71.039 71.039 69.328 1.711 RESID 46 (T): H 7.502 7.502 8.266 -0.764 RESID 47 (I): N 124.370 124.370 121.143 3.227 RESID 47 (I): HA 4.473 4.473 4.275 0.198 RESID 47 (I): CA 58.603 58.603 61.005 -2.402 RESID 47 (I): CB 36.501 36.501 40.765 -4.264 RESID 47 (I): H 7.533 7.533 7.407 0.126 RESID 48 (S): N 119.846 119.846 120.710 -0.864 RESID 48 (S): HA 4.498 4.498 4.774 -0.276 RESID 48 (S): CA 59.280 59.280 59.465 -0.185 RESID 48 (S): CB 63.813 63.813 64.653 -0.840 RESID 48 (S): H 8.423 8.423 8.737 -0.314 RESID 49 (D): N 119.475 119.475 120.226 -0.751 RESID 49 (D): HA 4.799 4.799 4.717 0.082 RESID 49 (D): CA 50.804 50.804 51.464 -0.660 RESID 49 (D): CB 41.481 41.481 41.415 0.066 RESID 49 (D): H 7.298 7.298 7.975 -0.677 RESID 50 (P): HA 4.168 4.168 4.489 -0.321 RESID 50 (P): CA 61.912 61.912 62.689 -0.777 RESID 50 (P): CB 31.747 31.747 32.776 -1.029 RESID 51 (M): N 121.983 121.983 121.646 0.337 RESID 51 (M): HA 4.492 4.492 4.621 -0.129 RESID 51 (M): CA 55.165 55.165 54.496 0.669 RESID 51 (M): CB 33.974 33.974 35.192 -1.218 RESID 51 (M): H 9.258 9.258 8.445 0.813 RESID 52 (E): HA 3.832 3.832 3.716 0.116 RESID 52 (E): CA 60.499 60.499 60.383 0.116 RESID 52 (E): CB 29.723 29.723 29.306 0.416 RESID 53 (E): N 116.755 116.755 119.073 -2.318 RESID 53 (E): HA 4.065 4.065 4.140 -0.075 RESID 53 (E): CA 60.171 60.171 59.358 0.813 RESID 53 (E): CB 29.644 29.644 28.806 0.838 RESID 53 (E): H 9.834 9.834 8.663 1.171 RESID 54 (D): N 117.972 117.972 119.181 -1.209 RESID 54 (D): HA 4.998 4.998 4.343 0.655 RESID 54 (D): CA 58.061 58.061 57.240 0.821 RESID 54 (D): CB 42.266 42.266 40.528 1.738 RESID 54 (D): H 7.348 7.348 8.334 -0.986 RESID 55 (I): N 122.004 122.004 119.792 2.212 RESID 55 (I): HA 3.935 3.935 4.015 -0.080 RESID 55 (I): CA 66.531 66.531 64.621 1.910 RESID 55 (I): CB 38.139 38.139 38.017 0.122 RESID 55 (I): H 8.081 8.081 8.139 -0.058 RESID 56 (L): N 117.547 117.547 120.790 -3.243 RESID 56 (L): HA 4.150 4.150 4.151 -0.001 RESID 56 (L): CA 57.935 57.935 58.181 -0.246 RESID 56 (L): CB 40.977 40.977 41.594 -0.617 RESID 56 (L): H 8.770 8.770 7.753 1.017 RESID 57 (Q): N 119.917 119.917 117.277 2.640 RESID 57 (Q): HA 4.066 4.066 4.025 0.041 RESID 57 (Q): CA 60.371 60.371 59.003 1.368 RESID 57 (Q): CB 27.940 27.940 28.398 -0.458 RESID 57 (Q): H 7.734 7.734 7.967 -0.233 RESID 58 (V): N 122.347 122.347 118.415 3.932 RESID 58 (V): HA 3.615 3.615 3.764 -0.149 RESID 58 (V): CA 67.230 67.230 66.206 1.024 RESID 58 (V): CB 31.272 31.272 31.746 -0.474 RESID 58 (V): H 7.727 7.727 7.312 0.415 RESID 59 (V): N 121.131 121.131 121.294 -0.163 RESID 59 (V): HA 3.406 3.406 3.648 -0.242 RESID 59 (V): CA 68.048 68.048 66.776 1.272 RESID 59 (V): CB 31.542 31.542 31.448 0.094 RESID 59 (V): H 8.341 8.341 7.668 0.673 RESID 60 (R): N 120.942 120.942 118.037 2.905 RESID 60 (R): HA 4.115 4.115 4.164 -0.049 RESID 60 (R): CA 58.413 58.413 58.253 0.160 RESID 60 (R): CB 29.741 29.741 29.476 0.265 RESID 60 (R): H 8.457 8.457 7.953 0.504 RESID 61 (Y): N 120.718 120.718 121.772 -1.054 RESID 61 (Y): HA 4.566 4.566 4.348 0.218 RESID 61 (Y): CA 60.754 60.754 61.451 -0.697 RESID 61 (Y): CB 38.353 38.353 38.581 -0.228 RESID 61 (Y): H 7.833 7.833 7.479 0.354 RESID 62 (C): N 114.924 114.924 117.384 -2.460 RESID 62 (C): HA 3.673 3.673 3.829 -0.156 RESID 62 (C): CA 64.281 64.281 64.245 0.036 RESID 62 (C): CB 27.717 27.717 28.808 -1.091 RESID 62 (C): H 8.079 8.079 8.335 -0.256 RESID 63 (T): N 114.103 114.103 113.279 0.824 RESID 63 (T): HA 3.852 3.852 3.966 -0.114 RESID 63 (T): CA 66.871 66.871 66.175 0.696 RESID 63 (T): CB 67.762 67.762 68.050 -0.288 RESID 63 (T): H 8.721 8.721 8.467 0.254 RESID 64 (D): N 126.664 126.664 122.436 4.228 RESID 64 (D): HA 4.421 4.421 4.549 -0.128 RESID 64 (D): CA 57.784 57.784 56.706 1.078 RESID 64 (D): CB 39.241 39.241 40.410 -1.169 RESID 64 (D): H 8.771 8.771 7.556 1.215 RESID 65 (L): N 119.722 119.722 120.965 -1.243 RESID 65 (L): HA 3.872 3.872 3.949 -0.077 RESID 65 (L): CA 58.251 58.251 57.809 0.442 RESID 65 (L): CB 41.490 41.490 41.615 -0.126 RESID 65 (L): H 7.850 7.850 7.508 0.342 RESID 66 (I): N 119.189 119.189 118.758 0.431 RESID 66 (I): HA 3.398 3.398 3.839 -0.441 RESID 66 (I): CA 66.198 66.198 66.040 0.158 RESID 66 (I): CB 37.730 37.730 38.010 -0.280 RESID 66 (I): H 7.636 7.636 7.516 0.120 RESID 67 (E): N 123.166 123.166 118.141 5.025 RESID 67 (E): HA 3.995 3.995 4.071 -0.076 RESID 67 (E): CA 59.595 59.595 58.552 1.043 RESID 67 (E): CB 29.183 29.183 29.555 -0.372 RESID 67 (E): H 8.512 8.512 7.566 0.946 RESID 68 (E): N 116.524 116.524 116.504 0.020 RESID 68 (E): HA 4.295 4.295 4.299 -0.004 RESID 68 (E): CA 55.778 55.778 56.182 -0.404 RESID 68 (E): CB 29.535 29.535 30.048 -0.513 RESID 68 (E): H 7.633 7.633 8.173 -0.540 RESID 69 (K): N 116.625 116.625 115.112 1.513 RESID 69 (K): HA 3.645 3.645 4.102 -0.457 RESID 69 (K): CA 57.369 57.369 56.917 0.452 RESID 69 (K): CB 29.800 29.800 29.271 0.529 RESID 69 (K): H 8.066 8.066 7.868 0.198 RESID 70 (D): N 122.727 122.727 118.547 4.180 RESID 70 (D): HA 5.040 5.040 4.856 0.184 RESID 70 (D): CA 51.396 51.396 53.468 -2.072 RESID 70 (D): CB 38.761 38.761 41.164 -2.403 RESID 70 (D): H 8.483 8.483 8.519 -0.036 RESID 71 (L): N 119.712 119.712 120.194 -0.482 RESID 71 (L): HA 3.881 3.881 3.801 0.080 RESID 71 (L): CA 56.512 56.512 57.734 -1.222 RESID 71 (L): CB 40.247 40.247 41.180 -0.933 RESID 71 (L): H 7.515 7.515 8.238 -0.723 RESID 72 (E): N 121.320 121.320 119.933 1.387 RESID 72 (E): HA 4.048 4.048 3.860 0.188 RESID 72 (E): CA 59.506 59.506 59.437 0.069 RESID 72 (E): CB 29.319 29.319 29.259 0.060 RESID 72 (E): H 8.561 8.561 8.587 -0.026 RESID 73 (K): N 119.338 119.338 118.109 1.229 RESID 73 (K): HA 3.737 3.737 3.936 -0.199 RESID 73 (K): CA 59.508 59.508 58.302 1.206 RESID 73 (K): CB 32.369 32.369 32.258 0.111 RESID 73 (K): H 7.448 7.448 7.599 -0.151 RESID 74 (L): N 117.830 117.830 123.816 -5.986 RESID 74 (L): HA 3.880 3.880 4.002 -0.122 RESID 74 (L): CA 57.942 57.942 58.572 -0.630 RESID 74 (L): CB 41.496 41.496 41.715 -0.219 RESID 74 (L): H 7.516 7.516 7.436 0.080 RESID 75 (D): N 117.736 117.736 118.677 -0.941 RESID 75 (D): HA 4.242 4.242 4.416 -0.174 RESID 75 (D): CA 57.852 57.852 57.395 0.457 RESID 75 (D): CB 42.323 42.323 40.672 1.651 RESID 75 (D): H 7.828 7.828 7.932 -0.104 RESID 76 (L): N 116.254 116.254 120.077 -3.823 RESID 76 (L): HA 3.910 3.910 4.170 -0.260 RESID 76 (L): CA 57.957 57.957 57.725 0.232 RESID 76 (L): CB 41.827 41.827 42.024 -0.197 RESID 76 (L): H 7.454 7.454 7.263 0.191 RESID 77 (V): N 120.653 120.653 118.746 1.907 RESID 77 (V): HA 3.964 3.964 3.930 0.034 RESID 77 (V): CA 66.879 66.879 65.972 0.906 RESID 77 (V): CB 32.019 32.019 31.016 1.003 RESID 77 (V): H 8.626 8.626 8.605 0.021 RESID 78 (I): N 122.189 122.189 120.664 1.525 RESID 78 (I): HA 3.986 3.986 3.999 -0.013 RESID 78 (I): CA 63.840 63.840 64.478 -0.638 RESID 78 (I): CB 35.672 35.672 37.093 -1.421 RESID 78 (I): H 8.755 8.755 8.932 -0.177 RESID 79 (K): N 119.030 119.030 120.499 -1.469 RESID 79 (K): HA 3.881 3.881 4.001 -0.120 RESID 79 (K): CA 60.438 60.438 58.925 1.513 RESID 79 (K): CB 32.622 32.622 31.658 0.964 RESID 79 (K): H 8.413 8.413 8.030 0.383 RESID 80 (Y): N 121.226 121.226 121.291 -0.065 RESID 80 (Y): HA 4.308 4.308 4.271 0.037 RESID 80 (Y): CA 62.004 62.004 61.319 0.685 RESID 80 (Y): CB 39.011 39.011 39.404 -0.393 RESID 80 (Y): H 8.205 8.205 7.870 0.335 RESID 81 (M): N 116.428 116.428 117.759 -1.331 RESID 81 (M): HA 3.711 3.711 4.170 -0.459 RESID 81 (M): CA 60.733 60.733 58.943 1.790 RESID 81 (M): CB 33.894 33.894 32.969 0.925 RESID 81 (M): H 8.578 8.578 8.466 0.112 RESID 82 (K): N 119.778 119.778 119.117 0.661 RESID 82 (K): HA 2.693 2.693 3.365 -0.672 RESID 82 (K): CA 59.983 59.983 58.552 1.431 RESID 82 (K): CB 32.791 32.791 31.002 1.789 RESID 82 (K): H 8.594 8.594 8.409 0.185 RESID 83 (R): N 116.474 116.474 119.411 -2.937 RESID 83 (R): HA 3.854 3.854 4.052 -0.198 RESID 83 (R): CA 58.481 58.481 58.528 -0.047 RESID 83 (R): CB 29.602 29.602 29.636 -0.034 RESID 83 (R): H 7.145 7.145 7.361 -0.216 RESID 84 (L): N 116.576 116.576 120.908 -4.332 RESID 84 (L): HA 3.828 3.828 3.934 -0.106 RESID 84 (L): CA 56.934 56.934 57.122 -0.188 RESID 84 (L): CB 43.039 43.039 41.910 1.129 RESID 84 (L): H 7.284 7.284 7.062 0.222 RESID 85 (M): N 115.841 115.841 115.124 0.717 RESID 85 (M): HA 3.756 3.756 3.635 0.121 RESID 85 (M): CA 59.260 59.260 58.560 0.700 RESID 85 (M): CB 32.487 32.487 32.383 0.104 RESID 85 (M): H 8.683 8.683 7.752 0.931 RESID 86 (Q): N 114.640 114.640 114.952 -0.312 RESID 86 (Q): HA 4.361 4.361 4.094 0.267 RESID 86 (Q): CA 56.857 56.857 57.829 -0.972 RESID 86 (Q): CB 27.630 27.630 29.327 -1.697 RESID 86 (Q): H 7.513 7.513 7.446 0.067 RESID 87 (Q): N 117.352 117.352 116.947 0.405 RESID 87 (Q): HA 4.222 4.222 4.104 0.118 RESID 87 (Q): CA 56.334 56.334 56.558 -0.224 RESID 87 (Q): CB 29.139 29.139 28.846 0.293 RESID 87 (Q): H 7.277 7.277 7.576 -0.299 RESID 88 (S): N 113.778 113.778 116.284 -2.506 RESID 88 (S): HA 4.431 4.431 4.287 0.144 RESID 88 (S): CA 58.372 58.372 59.009 -0.637 RESID 88 (S): CB 63.525 63.525 64.147 -0.621 RESID 88 (S): H 7.482 7.482 7.679 -0.197 RESID 89 (V): N 120.934 120.934 114.369 6.565 RESID 89 (V): HA 4.163 4.163 4.150 0.013 RESID 89 (V): CA 62.661 62.661 63.583 -0.922 RESID 89 (V): CB 31.972 31.972 32.072 -0.099 RESID 89 (V): H 8.188 8.188 8.430 -0.242 RESID 90 (E): N 120.714 120.714 120.378 0.336 RESID 90 (E): HA 4.441 4.441 4.546 -0.105 RESID 90 (E): CA 55.945 55.945 55.584 0.360 RESID 90 (E): CB 29.607 29.607 29.611 -0.004 RESID 90 (E): H 8.411 8.411 8.126 0.285 RESID 91 (S): HA 4.451 4.451 4.217 0.234 RESID 91 (S): CA 59.681 59.681 60.990 -1.310 RESID 91 (S): CB 63.893 63.893 63.301 0.592 RESID 92 (V): HA 4.012 4.012 3.784 0.228 RESID 92 (V): CA 64.738 64.738 64.678 0.060 RESID 92 (V): CB 31.013 31.013 30.783 0.230 RESID 93 (W): N 121.614 121.614 120.220 1.394 RESID 93 (W): HA 4.499 4.499 4.365 0.134 RESID 93 (W): CA 59.676 59.676 60.345 -0.669 RESID 93 (W): CB 29.857 29.857 29.716 0.141 RESID 93 (W): H 7.551 7.551 7.468 0.083 RESID 94 (N): N 119.013 119.013 117.765 1.248 RESID 94 (N): HA 4.395 4.395 4.482 -0.087 RESID 94 (N): CA 57.238 57.238 56.881 0.357 RESID 94 (N): CB 38.747 38.747 38.603 0.144 RESID 94 (N): H 7.794 7.794 8.043 -0.249 RESID 95 (M): N 117.158 117.158 118.305 -1.147 RESID 95 (M): HA 4.346 4.346 4.389 -0.043 RESID 95 (M): CA 58.445 58.445 58.916 -0.471 RESID 95 (M): CB 32.436 32.436 32.484 -0.048 RESID 95 (M): H 7.751 7.751 7.581 0.170 RESID 96 (A): N 123.406 123.406 123.056 0.350 RESID 96 (A): HA 4.207 4.207 4.139 0.068 RESID 96 (A): CA 55.445 55.445 55.237 0.208 RESID 96 (A): CB 17.505 17.505 18.133 -0.628 RESID 96 (A): H 7.920 7.920 7.649 0.271 RESID 97 (F): N 117.830 117.830 119.207 -1.377 RESID 97 (F): HA 4.204 4.204 4.381 -0.177 RESID 97 (F): CA 62.853 62.853 60.236 2.618 RESID 97 (F): CB 38.147 38.147 39.111 -0.964 RESID 97 (F): H 8.431 8.431 8.050 0.381 RESID 98 (D): N 118.570 118.570 120.062 -1.492 RESID 98 (D): HA 4.248 4.248 4.059 0.189 RESID 98 (D): CA 57.702 57.702 56.951 0.751 RESID 98 (D): CB 40.400 40.400 40.619 -0.219 RESID 98 (D): H 7.805 7.805 7.749 0.056 RESID 99 (F): N 119.874 119.874 120.733 -0.859 RESID 99 (F): HA 4.294 4.294 4.128 0.166 RESID 99 (F): CA 61.183 61.183 61.663 -0.480 RESID 99 (F): CB 39.482 39.482 39.224 0.258 RESID 99 (F): H 7.920 7.920 8.026 -0.106 RESID 100 (I): N 122.589 122.589 119.275 3.314 RESID 100 (I): HA 3.403 3.403 3.481 -0.078 RESID 100 (I): CA 66.097 66.097 65.730 0.367 RESID 100 (I): CB 38.692 38.692 37.974 0.718 RESID 100 (I): H 8.573 8.573 7.647 0.926 RESID 101 (L): N 119.531 119.531 119.953 -0.422 RESID 101 (L): HA 3.714 3.714 3.787 -0.073 RESID 101 (L): CA 57.998 57.998 57.817 0.181 RESID 101 (L): CB 40.707 40.707 41.154 -0.447 RESID 101 (L): H 8.716 8.716 7.576 1.140 RESID 102 (D): N 118.371 118.371 118.585 -0.214 RESID 102 (D): HA 4.251 4.251 4.336 -0.085 RESID 102 (D): CA 57.493 57.493 56.817 0.676 RESID 102 (D): CB 40.779 40.779 40.771 0.008 RESID 102 (D): H 8.343 8.343 8.397 -0.054 RESID 103 (N): N 115.409 115.409 115.973 -0.564 RESID 103 (N): HA 4.133 4.133 4.633 -0.500 RESID 103 (N): CA 57.079 57.079 54.949 2.130 RESID 103 (N): CB 39.990 39.990 40.322 -0.332 RESID 103 (N): H 7.393 7.393 7.343 0.050 RESID 104 (V): N 119.972 119.972 122.100 -2.128 RESID 104 (V): HA 3.417 3.417 3.774 -0.357 RESID 104 (V): CA 66.949 66.949 66.677 0.272 RESID 104 (V): CB 31.822 31.822 31.454 0.368 RESID 104 (V): H 8.299 8.299 8.483 -0.184 RESID 105 (Q): N 118.449 118.449 118.178 0.271 RESID 105 (Q): HA 4.394 4.394 3.995 0.399 RESID 105 (Q): CA 59.020 59.020 58.823 0.197 RESID 105 (Q): CB 28.590 28.590 27.908 0.682 RESID 105 (Q): H 8.763 8.763 8.073 0.690 RESID 106 (V): N 118.643 118.643 119.836 -1.193 RESID 106 (V): HA 3.714 3.714 3.755 -0.041 RESID 106 (V): CA 66.408 66.408 66.193 0.215 RESID 106 (V): CB 31.697 31.697 31.582 0.115 RESID 106 (V): H 7.607 7.607 7.632 -0.025 RESID 107 (V): N 120.205 120.205 119.465 0.740 RESID 107 (V): HA 3.729 3.729 3.726 0.003 RESID 107 (V): CA 66.373 66.373 65.588 0.785 RESID 107 (V): CB 31.318 31.318 31.880 -0.562 RESID 107 (V): H 7.329 7.329 7.265 0.064 RESID 108 (L): N 123.706 123.706 118.911 4.795 RESID 108 (L): HA 4.023 4.023 4.293 -0.270 RESID 108 (L): CA 58.902 58.902 57.916 0.986 RESID 108 (L): CB 41.975 41.975 41.674 0.301 RESID 108 (L): H 8.742 8.742 8.318 0.424 RESID 109 (Q): N 119.622 119.622 118.938 0.684 RESID 109 (Q): HA 3.981 3.981 4.135 -0.154 RESID 109 (Q): CA 59.066 59.066 58.835 0.231 RESID 109 (Q): CB 28.267 28.267 28.730 -0.463 RESID 109 (Q): H 8.456 8.456 7.913 0.543 RESID 110 (Q): N 117.492 117.492 117.069 0.423 RESID 110 (Q): HA 4.074 4.074 4.085 -0.011 RESID 110 (Q): CA 58.076 58.076 58.190 -0.114 RESID 110 (Q): CB 28.692 28.692 28.587 0.105 RESID 110 (Q): H 8.060 8.060 7.807 0.253 RESID 111 (T): N 112.944 112.944 114.363 -1.419 RESID 111 (T): HA 4.017 4.017 4.081 -0.064 RESID 111 (T): CA 65.020 65.020 64.637 0.383 RESID 111 (T): CB 69.543 69.543 69.730 -0.187 RESID 111 (T): H 7.934 7.934 7.552 0.382 RESID 112 (Y): N 118.273 118.273 117.753 0.520 RESID 112 (Y): HA 4.697 4.697 4.496 0.201 RESID 112 (Y): CA 58.420 58.420 58.421 -0.001 RESID 112 (Y): CB 40.341 40.341 40.281 0.060 RESID 112 (Y): H 8.404 8.404 8.201 0.203 RESID 113 (G): N 109.593 109.593 106.027 3.566 RESID 113 (G): CA 46.009 46.009 45.057 0.952 RESID 113 (G): H 7.990 7.990 8.007 -0.017 RESID 114 (S): N 113.965 113.965 115.753 -1.788 RESID 114 (S): HA 4.630 4.630 4.635 -0.005 RESID 114 (S): CA 57.356 57.356 57.833 -0.477 RESID 114 (S): CB 64.543 64.543 65.011 -0.468 RESID 114 (S): H 7.636 7.636 7.986 -0.350 RESID 115 (T): N 110.456 110.456 108.949 1.507 RESID 115 (T): HA 4.406 4.406 4.658 -0.252 RESID 115 (T): CA 61.125 61.125 61.196 -0.071 RESID 115 (T): CB 70.288 70.288 71.199 -0.911 RESID 115 (T): H 7.828 7.828 8.007 -0.179 RESID 116 (L): N 123.832 123.832 121.583 2.249 RESID 116 (L): HA 4.306 4.306 4.573 -0.267 RESID 116 (L): CA 54.883 54.883 54.372 0.511 RESID 116 (L): CB 42.795 42.795 44.223 -1.428 RESID 116 (L): H 8.741 8.741 8.439 0.302 RESID 117 (K): N 124.713 124.713 124.013 0.700 RESID 117 (K): HA 4.413 4.413 4.469 -0.056 RESID 117 (K): CA 55.551 55.551 55.760 -0.209 RESID 117 (K): CB 32.551 32.551 31.607 0.944 RESID 117 (K): H 8.479 8.479 8.560 -0.081 RESID 118 (V): N 122.419 122.419 124.485 -2.066 RESID 118 (V): HA 4.242 4.242 4.668 -0.426 RESID 118 (V): CA 61.955 61.955 60.351 1.604 RESID 118 (V): CB 32.837 32.837 31.118 1.719 RESID 118 (V): H 8.268 8.268 8.533 -0.265 N HA C CA CB H RESID 25 (P): ----- 0.248 ----- 0.359 1.438 ----- RESID 26 (N): -0.637 -0.294 ----- 0.512 1.807 0.967 RESID 27 (L): 0.017 -0.124 ----- -1.321 0.082 -0.406 RESID 28 (A): -2.598 -0.241 ----- -0.716 1.609 0.400 RESID 29 (G): 0.446 ----- ----- 0.170 ----- -0.516 RESID 30 (A): 3.075 -0.421 ----- 1.314 -1.125 0.479 RESID 31 (V): -4.738 0.181 ----- -1.593 2.190 -0.171 RESID 32 (E): 2.659 -0.028 ----- -0.069 -1.174 0.900 RESID 33 (F): ----- 0.060 ----- -0.424 -0.872 ----- RESID 34 (S): -2.160 -0.040 ----- -0.125 -0.439 0.403 RESID 35 (D): 1.121 0.082 ----- -0.488 0.875 -0.589 RESID 36 (V): 3.738 -0.250 ----- 1.193 0.491 0.461 RESID 37 (K): 0.443 -0.135 ----- 1.020 0.749 0.447 RESID 38 (T): -0.750 -0.217 ----- 0.551 0.303 -0.009 RESID 39 (L): 1.943 0.006 ----- 0.652 1.659 0.398 RESID 40 (L): -1.787 0.247 ----- 0.086 1.350 0.577 RESID 41 (K): -1.367 0.006 ----- 0.038 -0.933 0.215 RESID 42 (E): 5.230 -0.331 ----- 1.754 0.151 0.500 RESID 43 (W): 1.206 -1.431 ----- -1.817 -0.773 0.322 RESID 44 (I): -1.109 -0.923 ----- 1.393 0.539 0.064 RESID 45 (T): -7.542 -0.215 ----- -0.423 0.973 -0.008 RESID 46 (T): -5.975 0.292 ----- -1.618 1.711 -0.764 RESID 47 (I): 3.227 0.198 ----- -2.402 -4.264 0.126 RESID 48 (S): -0.864 -0.276 ----- -0.185 -0.840 -0.314 RESID 49 (D): -0.751 0.082 ----- -0.660 0.066 -0.677 RESID 50 (P): ----- -0.321 ----- -0.777 -1.029 ----- RESID 51 (M): 0.337 -0.129 ----- 0.669 -1.218 0.813 RESID 52 (E): ----- 0.116 ----- 0.116 0.416 ----- RESID 53 (E): -2.318 -0.075 ----- 0.813 0.838 1.171 RESID 54 (D): -1.209 0.655 ----- 0.821 1.738 -0.986 RESID 55 (I): 2.212 -0.080 ----- 1.910 0.122 -0.058 RESID 56 (L): -3.243 -0.001 ----- -0.246 -0.617 1.017 RESID 57 (Q): 2.640 0.041 ----- 1.368 -0.458 -0.233 RESID 58 (V): 3.932 -0.149 ----- 1.024 -0.474 0.415 RESID 59 (V): -0.163 -0.242 ----- 1.272 0.094 0.673 RESID 60 (R): 2.905 -0.049 ----- 0.160 0.265 0.504 RESID 61 (Y): -1.054 0.218 ----- -0.697 -0.228 0.354 RESID 62 (C): -2.460 -0.156 ----- 0.036 -1.091 -0.256 RESID 63 (T): 0.824 -0.114 ----- 0.696 -0.288 0.254 RESID 64 (D): 4.228 -0.128 ----- 1.078 -1.169 1.215 RESID 65 (L): -1.243 -0.077 ----- 0.442 -0.126 0.342 RESID 66 (I): 0.431 -0.441 ----- 0.158 -0.280 0.120 RESID 67 (E): 5.025 -0.076 ----- 1.043 -0.372 0.946 RESID 68 (E): 0.020 -0.004 ----- -0.404 -0.513 -0.540 RESID 69 (K): 1.513 -0.457 ----- 0.452 0.529 0.198 RESID 70 (D): 4.180 0.184 ----- -2.072 -2.403 -0.036 RESID 71 (L): -0.482 0.080 ----- -1.222 -0.933 -0.723 RESID 72 (E): 1.387 0.188 ----- 0.069 0.060 -0.026 RESID 73 (K): 1.229 -0.199 ----- 1.206 0.111 -0.151 RESID 74 (L): -5.986 -0.122 ----- -0.630 -0.219 0.080 RESID 75 (D): -0.941 -0.174 ----- 0.457 1.651 -0.104 RESID 76 (L): -3.823 -0.260 ----- 0.232 -0.197 0.191 RESID 77 (V): 1.907 0.034 ----- 0.906 1.003 0.021 RESID 78 (I): 1.525 -0.013 ----- -0.638 -1.421 -0.177 RESID 79 (K): -1.469 -0.120 ----- 1.513 0.964 0.383 RESID 80 (Y): -0.065 0.037 ----- 0.685 -0.393 0.335 RESID 81 (M): -1.331 -0.459 ----- 1.790 0.925 0.112 RESID 82 (K): 0.661 -0.672 ----- 1.431 1.789 0.185 RESID 83 (R): -2.937 -0.198 ----- -0.047 -0.034 -0.216 RESID 84 (L): -4.332 -0.106 ----- -0.188 1.129 0.222 RESID 85 (M): 0.717 0.121 ----- 0.700 0.104 0.931 RESID 86 (Q): -0.312 0.267 ----- -0.972 -1.697 0.067 RESID 87 (Q): 0.405 0.118 ----- -0.224 0.293 -0.299 RESID 88 (S): -2.506 0.144 ----- -0.637 -0.621 -0.197 RESID 89 (V): 6.565 0.013 ----- -0.922 -0.099 -0.242 RESID 90 (E): 0.336 -0.105 ----- 0.360 -0.004 0.285 RESID 91 (S): ----- 0.234 ----- -1.310 0.592 ----- RESID 92 (V): ----- 0.228 ----- 0.060 0.230 ----- RESID 93 (W): 1.394 0.134 ----- -0.669 0.141 0.083 RESID 94 (N): 1.248 -0.087 ----- 0.357 0.144 -0.249 RESID 95 (M): -1.147 -0.043 ----- -0.471 -0.048 0.170 RESID 96 (A): 0.350 0.068 ----- 0.208 -0.628 0.271 RESID 97 (F): -1.377 -0.177 ----- 2.618 -0.964 0.381 RESID 98 (D): -1.492 0.189 ----- 0.751 -0.219 0.056 RESID 99 (F): -0.859 0.166 ----- -0.480 0.258 -0.106 RESID 100 (I): 3.314 -0.078 ----- 0.367 0.718 0.926 RESID 101 (L): -0.422 -0.073 ----- 0.181 -0.447 1.140 RESID 102 (D): -0.214 -0.085 ----- 0.676 0.008 -0.054 RESID 103 (N): -0.564 -0.500 ----- 2.130 -0.332 0.050 RESID 104 (V): -2.128 -0.357 ----- 0.272 0.368 -0.184 RESID 105 (Q): 0.271 0.399 ----- 0.197 0.682 0.690 RESID 106 (V): -1.193 -0.041 ----- 0.215 0.115 -0.025 RESID 107 (V): 0.740 0.003 ----- 0.785 -0.562 0.064 RESID 108 (L): 4.795 -0.270 ----- 0.986 0.301 0.424 RESID 109 (Q): 0.684 -0.154 ----- 0.231 -0.463 0.543 RESID 110 (Q): 0.423 -0.011 ----- -0.114 0.105 0.253 RESID 111 (T): -1.419 -0.064 ----- 0.383 -0.187 0.382 RESID 112 (Y): 0.520 0.201 ----- -0.001 0.060 0.203 RESID 113 (G): 3.566 ----- ----- 0.952 ----- -0.017 RESID 114 (S): -1.788 -0.005 ----- -0.477 -0.468 -0.350 RESID 115 (T): 1.507 -0.252 ----- -0.071 -0.911 -0.179 RESID 116 (L): 2.249 -0.267 ----- 0.511 -1.428 0.302 RESID 117 (K): 0.700 -0.056 ----- -0.209 0.944 -0.081 RESID 118 (V): -2.066 -0.426 ----- 1.604 1.719 -0.265 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 89 Average Difference: -0.071 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 97 Average Difference: 0.070 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 95 Average Difference: -0.198 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 93 Average Difference: -0.009 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 89 Average Difference: -0.151 +/- 0.453 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 123.858 -0.550 RESID 24 (A): HA 4.544 4.544 4.843 -0.299 RESID 24 (A): CA 50.311 50.311 50.054 0.257 RESID 24 (A): CB 18.597 18.597 19.325 -0.728 RESID 24 (A): H 7.820 7.820 8.257 -0.437 RESID 25 (P): HA 4.638 4.638 4.499 0.139 RESID 25 (P): CA 63.251 63.251 63.039 0.211 RESID 25 (P): CB 31.862 31.862 30.436 1.426 RESID 26 (N): N 120.016 120.016 121.130 -1.114 RESID 26 (N): HA 5.227 5.227 5.445 -0.218 RESID 26 (N): CA 52.623 52.623 52.113 0.510 RESID 26 (N): CB 44.139 44.139 42.077 2.062 RESID 26 (N): H 9.079 9.079 8.144 0.935 RESID 27 (L): N 123.375 123.375 124.316 -0.941 RESID 27 (L): HA 4.237 4.237 4.489 -0.252 RESID 27 (L): CA 52.303 52.303 52.976 -0.673 RESID 27 (L): CB 42.817 42.817 42.419 0.398 RESID 27 (L): H 8.098 8.098 8.509 -0.411 RESID 28 (A): N 126.889 126.889 128.673 -1.784 RESID 28 (A): HA 3.674 3.674 3.973 -0.299 RESID 28 (A): CA 52.381 52.381 52.642 -0.261 RESID 28 (A): CB 18.929 18.929 17.069 1.860 RESID 28 (A): H 9.215 9.215 8.982 0.233 RESID 29 (G): N 102.532 102.532 101.803 0.729 RESID 29 (G): CA 44.838 44.838 44.723 0.115 RESID 29 (G): H 7.943 7.943 8.308 -0.365 RESID 30 (A): N 125.002 125.002 122.352 2.650 RESID 30 (A): HA 4.251 4.251 4.649 -0.398 RESID 30 (A): CA 52.148 52.148 50.686 1.462 RESID 30 (A): CB 19.434 19.434 20.188 -0.754 RESID 30 (A): H 8.040 8.040 7.522 0.518 RESID 31 (V): N 119.492 119.492 124.838 -5.346 RESID 31 (V): HA 4.268 4.268 4.150 0.118 RESID 31 (V): CA 62.397 62.397 63.971 -1.573 RESID 31 (V): CB 34.958 34.958 32.550 2.408 RESID 31 (V): H 8.415 8.415 8.665 -0.250 RESID 32 (E): N 122.142 122.142 119.361 2.781 RESID 32 (E): HA 4.274 4.274 4.331 -0.057 RESID 32 (E): CA 56.196 56.196 56.343 -0.147 RESID 32 (E): CB 29.339 29.339 30.156 -0.817 RESID 32 (E): H 8.757 8.757 8.130 0.627 RESID 33 (F): HA 4.255 4.255 4.196 0.059 RESID 33 (F): CA 61.336 61.336 61.478 -0.142 RESID 33 (F): CB 38.644 38.644 39.195 -0.551 RESID 34 (S): N 112.028 112.028 113.437 -1.409 RESID 34 (S): HA 3.652 3.652 3.761 -0.109 RESID 34 (S): CA 61.642 61.642 61.498 0.144 RESID 34 (S): CB 61.807 61.807 61.797 0.010 RESID 34 (S): H 8.902 8.902 8.487 0.415 RESID 35 (D): N 121.321 121.321 120.776 0.545 RESID 35 (D): HA 4.498 4.498 4.471 0.027 RESID 35 (D): CA 56.560 56.560 56.720 -0.160 RESID 35 (D): CB 41.227 41.227 40.343 0.884 RESID 35 (D): H 6.930 6.930 7.558 -0.628 RESID 36 (V): N 123.532 123.532 119.831 3.701 RESID 36 (V): HA 3.248 3.248 3.475 -0.227 RESID 36 (V): CA 67.358 67.358 66.075 1.283 RESID 36 (V): CB 32.092 32.092 31.512 0.580 RESID 36 (V): H 8.014 8.014 7.552 0.462 RESID 37 (K): N 118.036 118.036 117.937 0.099 RESID 37 (K): HA 3.467 3.467 3.631 -0.164 RESID 37 (K): CA 60.249 60.249 59.347 0.902 RESID 37 (K): CB 31.309 31.309 30.528 0.781 RESID 37 (K): H 8.384 8.384 7.897 0.487 RESID 38 (T): N 115.765 115.765 116.948 -1.183 RESID 38 (T): HA 3.872 3.872 4.060 -0.188 RESID 38 (T): CA 66.652 66.652 66.126 0.526 RESID 38 (T): CB 68.664 68.664 68.716 -0.052 RESID 38 (T): H 7.344 7.344 7.340 0.004 RESID 39 (L): N 123.362 123.362 121.517 1.845 RESID 39 (L): HA 4.347 4.347 4.337 0.010 RESID 39 (L): CA 58.257 58.257 57.556 0.701 RESID 39 (L): CB 43.306 43.306 41.761 1.545 RESID 39 (L): H 7.701 7.701 7.380 0.321 RESID 40 (L): N 118.128 118.128 119.975 -1.847 RESID 40 (L): HA 4.375 4.375 4.170 0.205 RESID 40 (L): CA 58.311 58.311 58.347 -0.036 RESID 40 (L): CB 42.788 42.788 41.477 1.311 RESID 40 (L): H 8.434 8.434 7.842 0.592 RESID 41 (K): N 117.838 117.838 119.205 -1.367 RESID 41 (K): HA 3.862 3.862 3.846 0.016 RESID 41 (K): CA 59.896 59.896 59.923 -0.027 RESID 41 (K): CB 31.696 31.696 32.624 -0.928 RESID 41 (K): H 8.571 8.571 8.435 0.136 RESID 42 (E): N 122.248 122.248 117.370 4.878 RESID 42 (E): HA 3.891 3.891 4.210 -0.319 RESID 42 (E): CA 59.946 59.946 58.278 1.668 RESID 42 (E): CB 29.603 29.603 29.333 0.270 RESID 42 (E): H 8.276 8.276 7.794 0.482 RESID 43 (W): N 123.115 123.115 121.897 1.218 RESID 43 (W): HA 3.025 3.025 4.463 -1.438 RESID 43 (W): CA 58.805 58.805 60.599 -1.794 RESID 43 (W): CB 28.652 28.652 29.427 -0.775 RESID 43 (W): H 8.318 8.318 8.010 0.308 RESID 44 (I): N 112.941 112.941 113.827 -0.886 RESID 44 (I): HA 2.539 2.539 3.303 -0.764 RESID 44 (I): CA 62.441 62.441 61.067 1.374 RESID 44 (I): CB 38.393 38.393 38.321 0.073 RESID 44 (I): H 7.567 7.567 7.424 0.143 RESID 45 (T): N 106.451 106.451 113.157 -6.706 RESID 45 (T): HA 4.080 4.080 4.238 -0.158 RESID 45 (T): CA 63.681 63.681 64.000 -0.319 RESID 45 (T): CB 70.147 70.147 69.652 0.495 RESID 45 (T): H 7.653 7.653 7.600 0.053 RESID 46 (T): N 110.600 110.600 116.834 -6.234 RESID 46 (T): HA 4.557 4.557 4.237 0.320 RESID 46 (T): CA 62.972 62.972 65.210 -2.238 RESID 46 (T): CB 71.039 71.039 69.380 1.659 RESID 46 (T): H 7.502 7.502 8.122 -0.620 RESID 47 (I): N 124.370 124.370 120.238 4.132 RESID 47 (I): HA 4.473 4.473 4.337 0.136 RESID 47 (I): CA 58.603 58.603 60.818 -2.215 RESID 47 (I): CB 36.501 36.501 41.073 -4.572 RESID 47 (I): H 7.533 7.533 7.356 0.177 RESID 48 (S): N 119.846 119.846 120.138 -0.292 RESID 48 (S): HA 4.498 4.498 4.841 -0.343 RESID 48 (S): CA 59.280 59.280 58.967 0.313 RESID 48 (S): CB 63.813 63.813 64.604 -0.791 RESID 48 (S): H 8.423 8.423 8.819 -0.396 RESID 49 (D): N 119.475 119.475 120.604 -1.129 RESID 49 (D): HA 4.799 4.799 4.734 0.065 RESID 49 (D): CA 50.804 50.804 50.944 -0.140 RESID 49 (D): CB 41.481 41.481 40.824 0.657 RESID 49 (D): H 7.298 7.298 7.841 -0.543 RESID 50 (P): HA 4.168 4.168 4.498 -0.330 RESID 50 (P): CA 61.912 61.912 62.725 -0.813 RESID 50 (P): CB 31.747 31.747 32.291 -0.544 RESID 51 (M): N 121.983 121.983 122.256 -0.273 RESID 51 (M): HA 4.492 4.492 4.519 -0.027 RESID 51 (M): CA 55.165 55.165 54.894 0.271 RESID 51 (M): CB 33.974 33.974 34.301 -0.327 RESID 51 (M): H 9.258 9.258 8.216 1.042 RESID 52 (E): HA 3.832 3.832 3.794 0.038 RESID 52 (E): CA 60.499 60.499 60.149 0.350 RESID 52 (E): CB 29.723 29.723 28.919 0.804 RESID 53 (E): N 116.755 116.755 118.657 -1.902 RESID 53 (E): HA 4.065 4.065 4.077 -0.012 RESID 53 (E): CA 60.171 60.171 60.206 -0.035 RESID 53 (E): CB 29.644 29.644 28.860 0.784 RESID 53 (E): H 9.834 9.834 8.714 1.120 RESID 54 (D): N 117.972 117.972 118.182 -0.210 RESID 54 (D): HA 4.998 4.998 4.328 0.670 RESID 54 (D): CA 58.061 58.061 57.159 0.902 RESID 54 (D): CB 42.266 42.266 40.494 1.772 RESID 54 (D): H 7.348 7.348 8.440 -1.092 RESID 55 (I): N 122.004 122.004 120.119 1.885 RESID 55 (I): HA 3.935 3.935 3.953 -0.018 RESID 55 (I): CA 66.531 66.531 64.798 1.733 RESID 55 (I): CB 38.139 38.139 38.457 -0.318 RESID 55 (I): H 8.081 8.081 7.721 0.360 RESID 56 (L): N 117.547 117.547 120.543 -2.996 RESID 56 (L): HA 4.150 4.150 4.072 0.078 RESID 56 (L): CA 57.935 57.935 57.968 -0.032 RESID 56 (L): CB 40.977 40.977 40.197 0.780 RESID 56 (L): H 8.770 8.770 8.498 0.272 RESID 57 (Q): N 119.917 119.917 117.482 2.435 RESID 57 (Q): HA 4.066 4.066 4.007 0.059 RESID 57 (Q): CA 60.371 60.371 58.884 1.487 RESID 57 (Q): CB 27.940 27.940 28.459 -0.519 RESID 57 (Q): H 7.734 7.734 7.847 -0.113 RESID 58 (V): N 122.347 122.347 116.451 5.896 RESID 58 (V): HA 3.615 3.615 3.974 -0.359 RESID 58 (V): CA 67.230 67.230 65.937 1.293 RESID 58 (V): CB 31.272 31.272 30.993 0.279 RESID 58 (V): H 7.727 7.727 8.188 -0.461 RESID 59 (V): N 121.131 121.131 122.587 -1.456 RESID 59 (V): HA 3.406 3.406 3.721 -0.315 RESID 59 (V): CA 68.048 68.048 66.770 1.278 RESID 59 (V): CB 31.542 31.542 30.873 0.669 RESID 59 (V): H 8.341 8.341 7.181 1.160 RESID 60 (R): N 120.942 120.942 117.894 3.048 RESID 60 (R): HA 4.115 4.115 4.157 -0.042 RESID 60 (R): CA 58.413 58.413 58.488 -0.075 RESID 60 (R): CB 29.741 29.741 29.465 0.276 RESID 60 (R): H 8.457 8.457 7.822 0.635 RESID 61 (Y): N 120.718 120.718 122.364 -1.646 RESID 61 (Y): HA 4.566 4.566 4.311 0.255 RESID 61 (Y): CA 60.754 60.754 61.286 -0.532 RESID 61 (Y): CB 38.353 38.353 38.351 0.002 RESID 61 (Y): H 7.833 7.833 7.475 0.358 RESID 62 (C): N 114.924 114.924 117.552 -2.628 RESID 62 (C): HA 3.673 3.673 3.726 -0.053 RESID 62 (C): CA 64.281 64.281 64.595 -0.314 RESID 62 (C): CB 27.717 27.717 28.289 -0.572 RESID 62 (C): H 8.079 8.079 8.369 -0.290 RESID 63 (T): N 114.103 114.103 113.704 0.399 RESID 63 (T): HA 3.852 3.852 4.010 -0.158 RESID 63 (T): CA 66.871 66.871 65.985 0.886 RESID 63 (T): CB 67.762 67.762 68.277 -0.515 RESID 63 (T): H 8.721 8.721 8.567 0.154 RESID 64 (D): N 126.664 126.664 120.471 6.193 RESID 64 (D): HA 4.421 4.421 4.550 -0.129 RESID 64 (D): CA 57.784 57.784 56.815 0.969 RESID 64 (D): CB 39.241 39.241 40.340 -1.099 RESID 64 (D): H 8.771 8.771 7.410 1.361 RESID 65 (L): N 119.722 119.722 120.941 -1.219 RESID 65 (L): HA 3.872 3.872 3.978 -0.106 RESID 65 (L): CA 58.251 58.251 57.922 0.329 RESID 65 (L): CB 41.490 41.490 41.498 -0.008 RESID 65 (L): H 7.850 7.850 7.456 0.394 RESID 66 (I): N 119.189 119.189 118.782 0.407 RESID 66 (I): HA 3.398 3.398 3.909 -0.511 RESID 66 (I): CA 66.198 66.198 65.503 0.695 RESID 66 (I): CB 37.730 37.730 37.993 -0.263 RESID 66 (I): H 7.636 7.636 7.479 0.157 RESID 67 (E): N 123.166 123.166 117.785 5.381 RESID 67 (E): HA 3.995 3.995 4.082 -0.087 RESID 67 (E): CA 59.595 59.595 58.518 1.077 RESID 67 (E): CB 29.183 29.183 29.077 0.106 RESID 67 (E): H 8.512 8.512 7.621 0.891 RESID 68 (E): N 116.524 116.524 117.462 -0.938 RESID 68 (E): HA 4.295 4.295 4.269 0.026 RESID 68 (E): CA 55.778 55.778 55.922 -0.144 RESID 68 (E): CB 29.535 29.535 29.848 -0.313 RESID 68 (E): H 7.633 7.633 8.140 -0.507 RESID 69 (K): N 116.625 116.625 115.227 1.398 RESID 69 (K): HA 3.645 3.645 4.112 -0.467 RESID 69 (K): CA 57.369 57.369 57.178 0.191 RESID 69 (K): CB 29.800 29.800 29.484 0.316 RESID 69 (K): H 8.066 8.066 7.905 0.161 RESID 70 (D): N 122.727 122.727 118.750 3.977 RESID 70 (D): HA 5.040 5.040 4.876 0.164 RESID 70 (D): CA 51.396 51.396 53.176 -1.780 RESID 70 (D): CB 38.761 38.761 41.257 -2.496 RESID 70 (D): H 8.483 8.483 8.525 -0.042 RESID 71 (L): N 119.712 119.712 120.428 -0.716 RESID 71 (L): HA 3.881 3.881 3.794 0.087 RESID 71 (L): CA 56.512 56.512 57.509 -0.997 RESID 71 (L): CB 40.247 40.247 41.037 -0.790 RESID 71 (L): H 7.515 7.515 8.213 -0.698 RESID 72 (E): N 121.320 121.320 119.837 1.483 RESID 72 (E): HA 4.048 4.048 3.862 0.186 RESID 72 (E): CA 59.506 59.506 59.413 0.093 RESID 72 (E): CB 29.319 29.319 29.255 0.064 RESID 72 (E): H 8.561 8.561 8.577 -0.016 RESID 73 (K): N 119.338 119.338 118.023 1.315 RESID 73 (K): HA 3.737 3.737 3.911 -0.174 RESID 73 (K): CA 59.508 59.508 58.287 1.221 RESID 73 (K): CB 32.369 32.369 32.291 0.078 RESID 73 (K): H 7.448 7.448 7.633 -0.185 RESID 74 (L): N 117.830 117.830 123.847 -6.017 RESID 74 (L): HA 3.880 3.880 3.964 -0.084 RESID 74 (L): CA 57.942 57.942 58.619 -0.677 RESID 74 (L): CB 41.496 41.496 41.738 -0.242 RESID 74 (L): H 7.516 7.516 7.408 0.108 RESID 75 (D): N 117.736 117.736 118.673 -0.937 RESID 75 (D): HA 4.242 4.242 4.400 -0.158 RESID 75 (D): CA 57.852 57.852 57.552 0.300 RESID 75 (D): CB 42.323 42.323 40.701 1.622 RESID 75 (D): H 7.828 7.828 7.861 -0.032 RESID 76 (L): N 116.254 116.254 119.861 -3.607 RESID 76 (L): HA 3.910 3.910 4.192 -0.282 RESID 76 (L): CA 57.957 57.957 57.752 0.205 RESID 76 (L): CB 41.827 41.827 42.068 -0.241 RESID 76 (L): H 7.454 7.454 7.308 0.146 RESID 77 (V): N 120.653 120.653 119.178 1.475 RESID 77 (V): HA 3.964 3.964 3.936 0.028 RESID 77 (V): CA 66.879 66.879 66.016 0.863 RESID 77 (V): CB 32.019 32.019 31.071 0.948 RESID 77 (V): H 8.626 8.626 8.518 0.108 RESID 78 (I): N 122.189 122.189 120.764 1.425 RESID 78 (I): HA 3.986 3.986 3.978 0.008 RESID 78 (I): CA 63.840 63.840 64.820 -0.980 RESID 78 (I): CB 35.672 35.672 37.009 -1.337 RESID 78 (I): H 8.755 8.755 9.049 -0.294 RESID 79 (K): N 119.030 119.030 120.146 -1.116 RESID 79 (K): HA 3.881 3.881 3.978 -0.097 RESID 79 (K): CA 60.438 60.438 58.991 1.447 RESID 79 (K): CB 32.622 32.622 31.542 1.080 RESID 79 (K): H 8.413 8.413 7.899 0.514 RESID 80 (Y): N 121.226 121.226 121.577 -0.351 RESID 80 (Y): HA 4.308 4.308 4.169 0.139 RESID 80 (Y): CA 62.004 62.004 61.599 0.405 RESID 80 (Y): CB 39.011 39.011 39.067 -0.056 RESID 80 (Y): H 8.205 8.205 7.880 0.325 RESID 81 (M): N 116.428 116.428 116.785 -0.357 RESID 81 (M): HA 3.711 3.711 4.071 -0.360 RESID 81 (M): CA 60.733 60.733 59.120 1.613 RESID 81 (M): CB 33.894 33.894 32.568 1.326 RESID 81 (M): H 8.578 8.578 8.624 -0.046 RESID 82 (K): N 119.778 119.778 120.777 -0.999 RESID 82 (K): HA 2.693 2.693 3.457 -0.764 RESID 82 (K): CA 59.983 59.983 60.035 -0.052 RESID 82 (K): CB 32.791 32.791 31.995 0.796 RESID 82 (K): H 8.594 8.594 8.245 0.349 RESID 83 (R): N 116.474 116.474 118.267 -1.793 RESID 83 (R): HA 3.854 3.854 3.951 -0.097 RESID 83 (R): CA 58.481 58.481 58.868 -0.387 RESID 83 (R): CB 29.602 29.602 29.333 0.269 RESID 83 (R): H 7.145 7.145 7.596 -0.451 RESID 84 (L): N 116.576 116.576 120.790 -4.214 RESID 84 (L): HA 3.828 3.828 3.921 -0.093 RESID 84 (L): CA 56.934 56.934 57.110 -0.176 RESID 84 (L): CB 43.039 43.039 41.884 1.155 RESID 84 (L): H 7.284 7.284 7.067 0.217 RESID 85 (M): N 115.841 115.841 115.748 0.093 RESID 85 (M): HA 3.756 3.756 3.690 0.066 RESID 85 (M): CA 59.260 59.260 58.468 0.792 RESID 85 (M): CB 32.487 32.487 32.546 -0.059 RESID 85 (M): H 8.683 8.683 8.099 0.584 RESID 86 (Q): N 114.640 114.640 114.600 0.040 RESID 86 (Q): HA 4.361 4.361 4.157 0.204 RESID 86 (Q): CA 56.857 56.857 58.061 -1.204 RESID 86 (Q): CB 27.630 27.630 29.095 -1.465 RESID 86 (Q): H 7.513 7.513 8.224 -0.711 RESID 87 (Q): N 117.352 117.352 116.776 0.576 RESID 87 (Q): HA 4.222 4.222 4.141 0.081 RESID 87 (Q): CA 56.334 56.334 56.468 -0.134 RESID 87 (Q): CB 29.139 29.139 28.886 0.253 RESID 87 (Q): H 7.277 7.277 7.606 -0.329 RESID 88 (S): N 113.778 113.778 115.519 -1.741 RESID 88 (S): HA 4.431 4.431 4.209 0.222 RESID 88 (S): CA 58.372 58.372 58.703 -0.331 RESID 88 (S): CB 63.525 63.525 64.020 -0.495 RESID 88 (S): H 7.482 7.482 7.417 0.065 RESID 89 (V): N 120.934 120.934 115.213 5.721 RESID 89 (V): HA 4.163 4.163 4.070 0.093 RESID 89 (V): CA 62.661 62.661 63.508 -0.847 RESID 89 (V): CB 31.972 31.972 32.214 -0.242 RESID 89 (V): H 8.188 8.188 8.420 -0.232 RESID 90 (E): N 120.714 120.714 119.353 1.361 RESID 90 (E): HA 4.441 4.441 4.523 -0.082 RESID 90 (E): CA 55.945 55.945 55.369 0.576 RESID 90 (E): CB 29.607 29.607 30.465 -0.858 RESID 90 (E): H 8.411 8.411 7.844 0.567 RESID 91 (S): HA 4.451 4.451 4.292 0.159 RESID 91 (S): CA 59.681 59.681 60.783 -1.102 RESID 91 (S): CB 63.893 63.893 63.274 0.619 RESID 92 (V): HA 4.012 4.012 3.735 0.277 RESID 92 (V): CA 64.738 64.738 65.162 -0.424 RESID 92 (V): CB 31.013 31.013 31.752 -0.739 RESID 93 (W): N 121.614 121.614 118.645 2.969 RESID 93 (W): HA 4.499 4.499 4.358 0.141 RESID 93 (W): CA 59.676 59.676 60.881 -1.205 RESID 93 (W): CB 29.857 29.857 29.241 0.616 RESID 93 (W): H 7.551 7.551 7.511 0.040 RESID 94 (N): N 119.013 119.013 117.814 1.199 RESID 94 (N): HA 4.395 4.395 4.478 -0.083 RESID 94 (N): CA 57.238 57.238 56.884 0.354 RESID 94 (N): CB 38.747 38.747 38.570 0.177 RESID 94 (N): H 7.794 7.794 8.070 -0.276 RESID 95 (M): N 117.158 117.158 118.386 -1.228 RESID 95 (M): HA 4.346 4.346 4.381 -0.035 RESID 95 (M): CA 58.445 58.445 58.980 -0.535 RESID 95 (M): CB 32.436 32.436 32.466 -0.030 RESID 95 (M): H 7.751 7.751 7.563 0.188 RESID 96 (A): N 123.406 123.406 123.256 0.150 RESID 96 (A): HA 4.207 4.207 4.043 0.164 RESID 96 (A): CA 55.445 55.445 55.348 0.097 RESID 96 (A): CB 17.505 17.505 18.226 -0.721 RESID 96 (A): H 7.920 7.920 7.659 0.261 RESID 97 (F): N 117.830 117.830 119.498 -1.668 RESID 97 (F): HA 4.204 4.204 4.259 -0.055 RESID 97 (F): CA 62.853 62.853 61.370 1.483 RESID 97 (F): CB 38.147 38.147 39.022 -0.875 RESID 97 (F): H 8.431 8.431 8.094 0.337 RESID 98 (D): N 118.570 118.570 119.607 -1.037 RESID 98 (D): HA 4.248 4.248 4.067 0.181 RESID 98 (D): CA 57.702 57.702 56.928 0.773 RESID 98 (D): CB 40.400 40.400 40.605 -0.205 RESID 98 (D): H 7.805 7.805 7.818 -0.013 RESID 99 (F): N 119.874 119.874 120.669 -0.795 RESID 99 (F): HA 4.294 4.294 4.080 0.214 RESID 99 (F): CA 61.183 61.183 61.644 -0.461 RESID 99 (F): CB 39.482 39.482 39.151 0.331 RESID 99 (F): H 7.920 7.920 8.059 -0.139 RESID 100 (I): N 122.589 122.589 119.188 3.401 RESID 100 (I): HA 3.403 3.403 3.589 -0.186 RESID 100 (I): CA 66.097 66.097 65.682 0.415 RESID 100 (I): CB 38.692 38.692 37.985 0.707 RESID 100 (I): H 8.573 8.573 8.049 0.524 RESID 101 (L): N 119.531 119.531 119.816 -0.285 RESID 101 (L): HA 3.714 3.714 3.758 -0.044 RESID 101 (L): CA 57.998 57.998 57.929 0.069 RESID 101 (L): CB 40.707 40.707 41.040 -0.333 RESID 101 (L): H 8.716 8.716 7.791 0.925 RESID 102 (D): N 118.371 118.371 118.707 -0.336 RESID 102 (D): HA 4.251 4.251 4.345 -0.094 RESID 102 (D): CA 57.493 57.493 56.942 0.551 RESID 102 (D): CB 40.779 40.779 40.697 0.082 RESID 102 (D): H 8.343 8.343 8.109 0.234 RESID 103 (N): N 115.409 115.409 116.456 -1.047 RESID 103 (N): HA 4.133 4.133 4.637 -0.504 RESID 103 (N): CA 57.079 57.079 54.966 2.113 RESID 103 (N): CB 39.990 39.990 40.374 -0.384 RESID 103 (N): H 7.393 7.393 7.475 -0.082 RESID 104 (V): N 119.972 119.972 122.167 -2.195 RESID 104 (V): HA 3.417 3.417 3.710 -0.293 RESID 104 (V): CA 66.949 66.949 66.962 -0.013 RESID 104 (V): CB 31.822 31.822 31.874 -0.052 RESID 104 (V): H 8.299 8.299 8.425 -0.126 RESID 105 (Q): N 118.449 118.449 118.198 0.251 RESID 105 (Q): HA 4.394 4.394 3.964 0.430 RESID 105 (Q): CA 59.020 59.020 58.852 0.168 RESID 105 (Q): CB 28.590 28.590 28.012 0.578 RESID 105 (Q): H 8.763 8.763 8.021 0.742 RESID 106 (V): N 118.643 118.643 119.865 -1.222 RESID 106 (V): HA 3.714 3.714 3.749 -0.035 RESID 106 (V): CA 66.408 66.408 66.168 0.240 RESID 106 (V): CB 31.697 31.697 31.553 0.144 RESID 106 (V): H 7.607 7.607 7.664 -0.057 RESID 107 (V): N 120.205 120.205 119.445 0.760 RESID 107 (V): HA 3.729 3.729 3.710 0.019 RESID 107 (V): CA 66.373 66.373 65.595 0.778 RESID 107 (V): CB 31.318 31.318 31.862 -0.544 RESID 107 (V): H 7.329 7.329 7.256 0.073 RESID 108 (L): N 123.706 123.706 118.812 4.894 RESID 108 (L): HA 4.023 4.023 4.276 -0.253 RESID 108 (L): CA 58.902 58.902 57.919 0.983 RESID 108 (L): CB 41.975 41.975 41.682 0.293 RESID 108 (L): H 8.742 8.742 8.274 0.468 RESID 109 (Q): N 119.622 119.622 118.995 0.627 RESID 109 (Q): HA 3.981 3.981 4.125 -0.144 RESID 109 (Q): CA 59.066 59.066 58.825 0.241 RESID 109 (Q): CB 28.267 28.267 28.740 -0.473 RESID 109 (Q): H 8.456 8.456 7.922 0.534 RESID 110 (Q): N 117.492 117.492 117.029 0.463 RESID 110 (Q): HA 4.074 4.074 4.078 -0.004 RESID 110 (Q): CA 58.076 58.076 58.186 -0.110 RESID 110 (Q): CB 28.692 28.692 28.595 0.097 RESID 110 (Q): H 8.060 8.060 7.818 0.242 RESID 111 (T): N 112.944 112.944 114.447 -1.503 RESID 111 (T): HA 4.017 4.017 4.102 -0.085 RESID 111 (T): CA 65.020 65.020 64.289 0.731 RESID 111 (T): CB 69.543 69.543 69.698 -0.155 RESID 111 (T): H 7.934 7.934 7.492 0.442 RESID 112 (Y): N 118.273 118.273 117.638 0.635 RESID 112 (Y): HA 4.697 4.697 4.492 0.205 RESID 112 (Y): CA 58.420 58.420 58.352 0.068 RESID 112 (Y): CB 40.341 40.341 40.374 -0.033 RESID 112 (Y): H 8.404 8.404 8.102 0.302 RESID 113 (G): N 109.593 109.593 105.219 4.374 RESID 113 (G): CA 46.009 46.009 45.201 0.808 RESID 113 (G): H 7.990 7.990 7.896 0.094 RESID 114 (S): N 113.965 113.965 115.847 -1.882 RESID 114 (S): HA 4.630 4.630 4.679 -0.049 RESID 114 (S): CA 57.356 57.356 57.756 -0.400 RESID 114 (S): CB 64.543 64.543 64.498 0.045 RESID 114 (S): H 7.636 7.636 7.986 -0.350 RESID 115 (T): N 110.456 110.456 109.542 0.914 RESID 115 (T): HA 4.406 4.406 4.616 -0.210 RESID 115 (T): CA 61.125 61.125 60.494 0.631 RESID 115 (T): CB 70.288 70.288 70.971 -0.683 RESID 115 (T): H 7.828 7.828 7.855 -0.027 RESID 116 (L): N 123.832 123.832 121.859 1.973 RESID 116 (L): HA 4.306 4.306 4.520 -0.214 RESID 116 (L): CA 54.883 54.883 54.504 0.379 RESID 116 (L): CB 42.795 42.795 44.046 -1.251 RESID 116 (L): H 8.741 8.741 8.390 0.351 RESID 117 (K): N 124.713 124.713 124.279 0.434 RESID 117 (K): HA 4.413 4.413 4.372 0.041 RESID 117 (K): CA 55.551 55.551 56.033 -0.482 RESID 117 (K): CB 32.551 32.551 31.033 1.518 RESID 117 (K): H 8.479 8.479 8.574 -0.095 RESID 118 (V): N 122.419 122.419 123.648 -1.229 RESID 118 (V): HA 4.242 4.242 4.700 -0.458 RESID 118 (V): CA 61.955 61.955 61.427 0.528 RESID 118 (V): CB 32.837 32.837 32.304 0.533 RESID 118 (V): H 8.268 8.268 8.259 0.009 N HA C CA CB H RESID 25 (P): ----- 0.139 ----- 0.211 1.426 ----- RESID 26 (N): -1.114 -0.218 ----- 0.510 2.062 0.935 RESID 27 (L): -0.941 -0.252 ----- -0.673 0.398 -0.411 RESID 28 (A): -1.784 -0.299 ----- -0.261 1.860 0.233 RESID 29 (G): 0.729 ----- ----- 0.115 ----- -0.365 RESID 30 (A): 2.650 -0.398 ----- 1.462 -0.754 0.518 RESID 31 (V): -5.346 0.118 ----- -1.573 2.408 -0.250 RESID 32 (E): 2.781 -0.057 ----- -0.147 -0.817 0.627 RESID 33 (F): ----- 0.059 ----- -0.142 -0.551 ----- RESID 34 (S): -1.409 -0.109 ----- 0.144 0.010 0.415 RESID 35 (D): 0.545 0.027 ----- -0.160 0.884 -0.628 RESID 36 (V): 3.701 -0.227 ----- 1.283 0.580 0.462 RESID 37 (K): 0.099 -0.164 ----- 0.902 0.781 0.487 RESID 38 (T): -1.183 -0.188 ----- 0.526 -0.052 0.004 RESID 39 (L): 1.845 0.010 ----- 0.701 1.545 0.321 RESID 40 (L): -1.847 0.205 ----- -0.036 1.311 0.592 RESID 41 (K): -1.367 0.016 ----- -0.027 -0.928 0.136 RESID 42 (E): 4.878 -0.319 ----- 1.668 0.270 0.482 RESID 43 (W): 1.218 -1.438 ----- -1.794 -0.775 0.308 RESID 44 (I): -0.886 -0.764 ----- 1.374 0.073 0.143 RESID 45 (T): -6.706 -0.158 ----- -0.319 0.495 0.053 RESID 46 (T): -6.234 0.320 ----- -2.238 1.659 -0.620 RESID 47 (I): 4.132 0.136 ----- -2.215 -4.572 0.177 RESID 48 (S): -0.292 -0.343 ----- 0.313 -0.791 -0.396 RESID 49 (D): -1.129 0.065 ----- -0.140 0.657 -0.543 RESID 50 (P): ----- -0.330 ----- -0.813 -0.544 ----- RESID 51 (M): -0.273 -0.027 ----- 0.271 -0.327 1.042 RESID 52 (E): ----- 0.038 ----- 0.350 0.804 ----- RESID 53 (E): -1.902 -0.012 ----- -0.035 0.784 1.120 RESID 54 (D): -0.210 0.670 ----- 0.902 1.772 -1.092 RESID 55 (I): 1.885 -0.018 ----- 1.733 -0.318 0.360 RESID 56 (L): -2.996 0.078 ----- -0.032 0.780 0.272 RESID 57 (Q): 2.435 0.059 ----- 1.487 -0.519 -0.113 RESID 58 (V): 5.896 -0.359 ----- 1.293 0.279 -0.461 RESID 59 (V): -1.456 -0.315 ----- 1.278 0.669 1.160 RESID 60 (R): 3.048 -0.042 ----- -0.075 0.276 0.635 RESID 61 (Y): -1.646 0.255 ----- -0.532 0.002 0.358 RESID 62 (C): -2.628 -0.053 ----- -0.314 -0.572 -0.290 RESID 63 (T): 0.399 -0.158 ----- 0.886 -0.515 0.154 RESID 64 (D): 6.193 -0.129 ----- 0.969 -1.099 1.361 RESID 65 (L): -1.219 -0.106 ----- 0.329 -0.008 0.394 RESID 66 (I): 0.407 -0.511 ----- 0.695 -0.263 0.157 RESID 67 (E): 5.381 -0.087 ----- 1.077 0.106 0.891 RESID 68 (E): -0.938 0.026 ----- -0.144 -0.313 -0.507 RESID 69 (K): 1.398 -0.467 ----- 0.191 0.316 0.161 RESID 70 (D): 3.977 0.164 ----- -1.780 -2.496 -0.042 RESID 71 (L): -0.716 0.087 ----- -0.997 -0.790 -0.698 RESID 72 (E): 1.483 0.186 ----- 0.093 0.064 -0.016 RESID 73 (K): 1.315 -0.174 ----- 1.221 0.078 -0.185 RESID 74 (L): -6.017 -0.084 ----- -0.677 -0.242 0.108 RESID 75 (D): -0.937 -0.158 ----- 0.300 1.622 -0.032 RESID 76 (L): -3.607 -0.282 ----- 0.205 -0.241 0.146 RESID 77 (V): 1.475 0.028 ----- 0.863 0.948 0.108 RESID 78 (I): 1.425 0.008 ----- -0.980 -1.337 -0.294 RESID 79 (K): -1.116 -0.097 ----- 1.447 1.080 0.514 RESID 80 (Y): -0.351 0.139 ----- 0.405 -0.056 0.325 RESID 81 (M): -0.357 -0.360 ----- 1.613 1.326 -0.046 RESID 82 (K): -0.999 -0.764 ----- -0.052 0.796 0.349 RESID 83 (R): -1.793 -0.097 ----- -0.387 0.269 -0.451 RESID 84 (L): -4.214 -0.093 ----- -0.176 1.155 0.217 RESID 85 (M): 0.093 0.066 ----- 0.792 -0.059 0.584 RESID 86 (Q): 0.040 0.204 ----- -1.204 -1.465 -0.711 RESID 87 (Q): 0.576 0.081 ----- -0.134 0.253 -0.329 RESID 88 (S): -1.741 0.222 ----- -0.331 -0.495 0.065 RESID 89 (V): 5.721 0.093 ----- -0.847 -0.242 -0.232 RESID 90 (E): 1.361 -0.082 ----- 0.576 -0.858 0.567 RESID 91 (S): ----- 0.159 ----- -1.102 0.619 ----- RESID 92 (V): ----- 0.277 ----- -0.424 -0.739 ----- RESID 93 (W): 2.969 0.141 ----- -1.205 0.616 0.040 RESID 94 (N): 1.199 -0.083 ----- 0.354 0.177 -0.276 RESID 95 (M): -1.228 -0.035 ----- -0.535 -0.030 0.188 RESID 96 (A): 0.150 0.164 ----- 0.097 -0.721 0.261 RESID 97 (F): -1.668 -0.055 ----- 1.483 -0.875 0.337 RESID 98 (D): -1.037 0.181 ----- 0.773 -0.205 -0.013 RESID 99 (F): -0.795 0.214 ----- -0.461 0.331 -0.139 RESID 100 (I): 3.401 -0.186 ----- 0.415 0.707 0.524 RESID 101 (L): -0.285 -0.044 ----- 0.069 -0.333 0.925 RESID 102 (D): -0.336 -0.094 ----- 0.551 0.082 0.234 RESID 103 (N): -1.047 -0.504 ----- 2.113 -0.384 -0.082 RESID 104 (V): -2.195 -0.293 ----- -0.013 -0.052 -0.126 RESID 105 (Q): 0.251 0.430 ----- 0.168 0.578 0.742 RESID 106 (V): -1.222 -0.035 ----- 0.240 0.144 -0.057 RESID 107 (V): 0.760 0.019 ----- 0.778 -0.544 0.073 RESID 108 (L): 4.894 -0.253 ----- 0.983 0.293 0.468 RESID 109 (Q): 0.627 -0.144 ----- 0.241 -0.473 0.534 RESID 110 (Q): 0.463 -0.004 ----- -0.110 0.097 0.242 RESID 111 (T): -1.503 -0.085 ----- 0.731 -0.155 0.442 RESID 112 (Y): 0.635 0.205 ----- 0.068 -0.033 0.302 RESID 113 (G): 4.374 ----- ----- 0.808 ----- 0.094 RESID 114 (S): -1.882 -0.049 ----- -0.400 0.045 -0.350 RESID 115 (T): 0.914 -0.210 ----- 0.631 -0.683 -0.027 RESID 116 (L): 1.973 -0.214 ----- 0.379 -1.251 0.351 RESID 117 (K): 0.434 0.041 ----- -0.482 1.518 -0.095 RESID 118 (V): -1.229 -0.458 ----- 0.528 0.533 0.009 DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 89 Average Difference: -0.110 +/- 2.570 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 97 Average Difference: 0.067 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 95 Average Difference: -0.167 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 93 Average Difference: -0.068 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 89 Average Difference: -0.139 +/- 0.454 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 124.008 -0.700 RESID 24 (A): HA 4.544 4.544 4.754 -0.210 RESID 24 (A): CA 50.311 50.311 50.208 0.103 RESID 24 (A): CB 18.597 18.597 20.029 -1.432 RESID 24 (A): H 7.820 7.820 7.761 0.059 RESID 25 (P): HA 4.638 4.638 4.397 0.241 RESID 25 (P): CA 63.251 63.251 62.923 0.328 RESID 25 (P): CB 31.862 31.862 30.419 1.443 RESID 26 (N): N 120.016 120.016 120.033 -0.017 RESID 26 (N): HA 5.227 5.227 5.526 -0.299 RESID 26 (N): CA 52.623 52.623 52.055 0.568 RESID 26 (N): CB 44.139 44.139 42.329 1.810 RESID 26 (N): H 9.079 9.079 8.056 1.023 RESID 27 (L): N 123.375 123.375 123.345 0.030 RESID 27 (L): HA 4.237 4.237 4.473 -0.236 RESID 27 (L): CA 52.303 52.303 53.060 -0.757 RESID 27 (L): CB 42.817 42.817 42.605 0.212 RESID 27 (L): H 8.098 8.098 8.499 -0.402 RESID 28 (A): N 126.889 126.889 129.614 -2.725 RESID 28 (A): HA 3.674 3.674 3.960 -0.286 RESID 28 (A): CA 52.381 52.381 52.625 -0.244 RESID 28 (A): CB 18.929 18.929 17.059 1.870 RESID 28 (A): H 9.215 9.215 9.000 0.215 RESID 29 (G): N 102.532 102.532 101.662 0.870 RESID 29 (G): CA 44.838 44.838 44.718 0.120 RESID 29 (G): H 7.943 7.943 8.320 -0.377 RESID 30 (A): N 125.002 125.002 122.108 2.894 RESID 30 (A): HA 4.251 4.251 4.693 -0.442 RESID 30 (A): CA 52.148 52.148 50.565 1.583 RESID 30 (A): CB 19.434 19.434 20.464 -1.030 RESID 30 (A): H 8.040 8.040 7.632 0.408 RESID 31 (V): N 119.492 119.492 124.542 -5.050 RESID 31 (V): HA 4.268 4.268 4.145 0.123 RESID 31 (V): CA 62.397 62.397 63.717 -1.320 RESID 31 (V): CB 34.958 34.958 32.457 2.501 RESID 31 (V): H 8.415 8.415 8.622 -0.207 RESID 32 (E): N 122.142 122.142 119.049 3.093 RESID 32 (E): HA 4.274 4.274 4.286 -0.012 RESID 32 (E): CA 56.196 56.196 56.647 -0.451 RESID 32 (E): CB 29.339 29.339 30.627 -1.288 RESID 32 (E): H 8.757 8.757 7.941 0.816 RESID 33 (F): HA 4.255 4.255 4.237 0.018 RESID 33 (F): CA 61.336 61.336 61.973 -0.637 RESID 33 (F): CB 38.644 38.644 39.395 -0.751 RESID 34 (S): N 112.028 112.028 114.373 -2.345 RESID 34 (S): HA 3.652 3.652 3.772 -0.120 RESID 34 (S): CA 61.642 61.642 61.754 -0.112 RESID 34 (S): CB 61.807 61.807 61.978 -0.171 RESID 34 (S): H 8.902 8.902 8.537 0.365 RESID 35 (D): N 121.321 121.321 119.128 2.193 RESID 35 (D): HA 4.498 4.498 4.408 0.090 RESID 35 (D): CA 56.560 56.560 56.803 -0.243 RESID 35 (D): CB 41.227 41.227 40.001 1.226 RESID 35 (D): H 6.930 6.930 8.386 -1.456 RESID 36 (V): N 123.532 123.532 119.625 3.907 RESID 36 (V): HA 3.248 3.248 3.548 -0.300 RESID 36 (V): CA 67.358 67.358 65.392 1.966 RESID 36 (V): CB 32.092 32.092 31.312 0.780 RESID 36 (V): H 8.014 8.014 7.562 0.452 RESID 37 (K): N 118.036 118.036 117.931 0.105 RESID 37 (K): HA 3.467 3.467 3.597 -0.130 RESID 37 (K): CA 60.249 60.249 59.281 0.968 RESID 37 (K): CB 31.309 31.309 30.501 0.808 RESID 37 (K): H 8.384 8.384 7.825 0.559 RESID 38 (T): N 115.765 115.765 116.513 -0.748 RESID 38 (T): HA 3.872 3.872 4.069 -0.197 RESID 38 (T): CA 66.652 66.652 66.595 0.057 RESID 38 (T): CB 68.664 68.664 68.582 0.082 RESID 38 (T): H 7.344 7.344 7.393 -0.049 RESID 39 (L): N 123.362 123.362 121.250 2.112 RESID 39 (L): HA 4.347 4.347 4.341 0.006 RESID 39 (L): CA 58.257 58.257 57.509 0.748 RESID 39 (L): CB 43.306 43.306 41.688 1.618 RESID 39 (L): H 7.701 7.701 7.396 0.305 RESID 40 (L): N 118.128 118.128 120.063 -1.935 RESID 40 (L): HA 4.375 4.375 4.150 0.225 RESID 40 (L): CA 58.311 58.311 58.244 0.067 RESID 40 (L): CB 42.788 42.788 41.452 1.336 RESID 40 (L): H 8.434 8.434 7.872 0.562 RESID 41 (K): N 117.838 117.838 119.250 -1.412 RESID 41 (K): HA 3.862 3.862 3.858 0.004 RESID 41 (K): CA 59.896 59.896 59.905 -0.009 RESID 41 (K): CB 31.696 31.696 32.637 -0.941 RESID 41 (K): H 8.571 8.571 8.494 0.077 RESID 42 (E): N 122.248 122.248 117.096 5.152 RESID 42 (E): HA 3.891 3.891 4.220 -0.329 RESID 42 (E): CA 59.946 59.946 58.221 1.725 RESID 42 (E): CB 29.603 29.603 29.390 0.213 RESID 42 (E): H 8.276 8.276 7.759 0.517 RESID 43 (W): N 123.115 123.115 121.903 1.212 RESID 43 (W): HA 3.025 3.025 4.458 -1.433 RESID 43 (W): CA 58.805 58.805 60.620 -1.815 RESID 43 (W): CB 28.652 28.652 29.425 -0.773 RESID 43 (W): H 8.318 8.318 8.000 0.318 RESID 44 (I): N 112.941 112.941 113.889 -0.948 RESID 44 (I): HA 2.539 2.539 3.467 -0.928 RESID 44 (I): CA 62.441 62.441 61.041 1.400 RESID 44 (I): CB 38.393 38.393 37.908 0.485 RESID 44 (I): H 7.567 7.567 7.473 0.094 RESID 45 (T): N 106.451 106.451 113.416 -6.965 RESID 45 (T): HA 4.080 4.080 4.284 -0.204 RESID 45 (T): CA 63.681 63.681 63.841 -0.160 RESID 45 (T): CB 70.147 70.147 69.216 0.931 RESID 45 (T): H 7.653 7.653 7.637 0.016 RESID 46 (T): N 110.600 110.600 116.511 -5.911 RESID 46 (T): HA 4.557 4.557 4.255 0.302 RESID 46 (T): CA 62.972 62.972 64.589 -1.617 RESID 46 (T): CB 71.039 71.039 69.276 1.763 RESID 46 (T): H 7.502 7.502 8.241 -0.739 RESID 47 (I): N 124.370 124.370 120.766 3.604 RESID 47 (I): HA 4.473 4.473 4.354 0.119 RESID 47 (I): CA 58.603 58.603 60.331 -1.728 RESID 47 (I): CB 36.501 36.501 40.358 -3.857 RESID 47 (I): H 7.533 7.533 7.331 0.202 RESID 48 (S): N 119.846 119.846 121.957 -2.111 RESID 48 (S): HA 4.498 4.498 4.651 -0.153 RESID 48 (S): CA 59.280 59.280 58.942 0.338 RESID 48 (S): CB 63.813 63.813 64.133 -0.320 RESID 48 (S): H 8.423 8.423 8.709 -0.286 RESID 49 (D): N 119.475 119.475 121.788 -2.313 RESID 49 (D): HA 4.799 4.799 4.687 0.112 RESID 49 (D): CA 50.804 50.804 50.669 0.135 RESID 49 (D): CB 41.481 41.481 41.465 0.015 RESID 49 (D): H 7.298 7.298 7.960 -0.662 RESID 50 (P): HA 4.168 4.168 4.489 -0.321 RESID 50 (P): CA 61.912 61.912 62.696 -0.784 RESID 50 (P): CB 31.747 31.747 32.477 -0.730 RESID 51 (M): N 121.983 121.983 122.756 -0.773 RESID 51 (M): HA 4.492 4.492 4.470 0.022 RESID 51 (M): CA 55.165 55.165 54.918 0.247 RESID 51 (M): CB 33.974 33.974 34.109 -0.135 RESID 51 (M): H 9.258 9.258 8.129 1.129 RESID 52 (E): HA 3.832 3.832 3.681 0.151 RESID 52 (E): CA 60.499 60.499 60.424 0.075 RESID 52 (E): CB 29.723 29.723 29.349 0.374 RESID 53 (E): N 116.755 116.755 118.844 -2.089 RESID 53 (E): HA 4.065 4.065 4.160 -0.095 RESID 53 (E): CA 60.171 60.171 59.793 0.378 RESID 53 (E): CB 29.644 29.644 28.998 0.646 RESID 53 (E): H 9.834 9.834 8.590 1.244 RESID 54 (D): N 117.972 117.972 118.471 -0.499 RESID 54 (D): HA 4.998 4.998 4.340 0.658 RESID 54 (D): CA 58.061 58.061 57.517 0.544 RESID 54 (D): CB 42.266 42.266 40.688 1.578 RESID 54 (D): H 7.348 7.348 8.351 -1.003 RESID 55 (I): N 122.004 122.004 119.916 2.088 RESID 55 (I): HA 3.935 3.935 4.011 -0.076 RESID 55 (I): CA 66.531 66.531 64.667 1.864 RESID 55 (I): CB 38.139 38.139 38.011 0.128 RESID 55 (I): H 8.081 8.081 8.215 -0.134 RESID 56 (L): N 117.547 117.547 120.603 -3.056 RESID 56 (L): HA 4.150 4.150 4.149 0.001 RESID 56 (L): CA 57.935 57.935 58.099 -0.164 RESID 56 (L): CB 40.977 40.977 41.613 -0.636 RESID 56 (L): H 8.770 8.770 7.709 1.061 RESID 57 (Q): N 119.917 119.917 117.410 2.507 RESID 57 (Q): HA 4.066 4.066 4.039 0.027 RESID 57 (Q): CA 60.371 60.371 58.911 1.460 RESID 57 (Q): CB 27.940 27.940 28.144 -0.204 RESID 57 (Q): H 7.734 7.734 7.769 -0.035 RESID 58 (V): N 122.347 122.347 118.318 4.029 RESID 58 (V): HA 3.615 3.615 3.838 -0.223 RESID 58 (V): CA 67.230 67.230 65.025 2.205 RESID 58 (V): CB 31.272 31.272 30.822 0.450 RESID 58 (V): H 7.727 7.727 7.501 0.226 RESID 59 (V): N 121.131 121.131 121.388 -0.257 RESID 59 (V): HA 3.406 3.406 3.725 -0.319 RESID 59 (V): CA 68.048 68.048 66.481 1.567 RESID 59 (V): CB 31.542 31.542 30.919 0.623 RESID 59 (V): H 8.341 8.341 7.753 0.588 RESID 60 (R): N 120.942 120.942 118.050 2.892 RESID 60 (R): HA 4.115 4.115 4.153 -0.038 RESID 60 (R): CA 58.413 58.413 58.367 0.046 RESID 60 (R): CB 29.741 29.741 29.528 0.213 RESID 60 (R): H 8.457 8.457 7.952 0.505 RESID 61 (Y): N 120.718 120.718 121.442 -0.724 RESID 61 (Y): HA 4.566 4.566 4.319 0.247 RESID 61 (Y): CA 60.754 60.754 61.626 -0.872 RESID 61 (Y): CB 38.353 38.353 38.553 -0.200 RESID 61 (Y): H 7.833 7.833 7.487 0.346 RESID 62 (C): N 114.924 114.924 117.543 -2.619 RESID 62 (C): HA 3.673 3.673 3.964 -0.291 RESID 62 (C): CA 64.281 64.281 63.856 0.425 RESID 62 (C): CB 27.717 27.717 28.299 -0.582 RESID 62 (C): H 8.079 8.079 8.343 -0.264 RESID 63 (T): N 114.103 114.103 114.006 0.097 RESID 63 (T): HA 3.852 3.852 3.971 -0.119 RESID 63 (T): CA 66.871 66.871 66.273 0.598 RESID 63 (T): CB 67.762 67.762 68.136 -0.374 RESID 63 (T): H 8.721 8.721 8.589 0.132 RESID 64 (D): N 126.664 126.664 121.858 4.806 RESID 64 (D): HA 4.421 4.421 4.520 -0.099 RESID 64 (D): CA 57.784 57.784 56.953 0.831 RESID 64 (D): CB 39.241 39.241 40.190 -0.948 RESID 64 (D): H 8.771 8.771 7.454 1.317 RESID 65 (L): N 119.722 119.722 121.030 -1.308 RESID 65 (L): HA 3.872 3.872 3.971 -0.099 RESID 65 (L): CA 58.251 58.251 57.928 0.323 RESID 65 (L): CB 41.490 41.490 41.512 -0.022 RESID 65 (L): H 7.850 7.850 7.545 0.305 RESID 66 (I): N 119.189 119.189 119.252 -0.063 RESID 66 (I): HA 3.398 3.398 3.868 -0.470 RESID 66 (I): CA 66.198 66.198 65.683 0.515 RESID 66 (I): CB 37.730 37.730 38.077 -0.347 RESID 66 (I): H 7.636 7.636 7.407 0.229 RESID 67 (E): N 123.166 123.166 117.765 5.401 RESID 67 (E): HA 3.995 3.995 4.061 -0.066 RESID 67 (E): CA 59.595 59.595 58.730 0.865 RESID 67 (E): CB 29.183 29.183 29.215 -0.032 RESID 67 (E): H 8.512 8.512 7.791 0.721 RESID 68 (E): N 116.524 116.524 117.108 -0.584 RESID 68 (E): HA 4.295 4.295 4.295 -0.000 RESID 68 (E): CA 55.778 55.778 56.432 -0.654 RESID 68 (E): CB 29.535 29.535 30.214 -0.679 RESID 68 (E): H 7.633 7.633 8.141 -0.508 RESID 69 (K): N 116.625 116.625 115.687 0.938 RESID 69 (K): HA 3.645 3.645 4.108 -0.463 RESID 69 (K): CA 57.369 57.369 57.172 0.197 RESID 69 (K): CB 29.800 29.800 29.430 0.370 RESID 69 (K): H 8.066 8.066 7.908 0.158 RESID 70 (D): N 122.727 122.727 118.636 4.091 RESID 70 (D): HA 5.040 5.040 4.871 0.169 RESID 70 (D): CA 51.396 51.396 53.438 -2.042 RESID 70 (D): CB 38.761 38.761 41.571 -2.810 RESID 70 (D): H 8.483 8.483 8.526 -0.043 RESID 71 (L): N 119.712 119.712 120.195 -0.483 RESID 71 (L): HA 3.881 3.881 3.837 0.044 RESID 71 (L): CA 56.512 56.512 57.233 -0.721 RESID 71 (L): CB 40.247 40.247 41.064 -0.817 RESID 71 (L): H 7.515 7.515 8.264 -0.749 RESID 72 (E): N 121.320 121.320 119.892 1.428 RESID 72 (E): HA 4.048 4.048 3.859 0.189 RESID 72 (E): CA 59.506 59.506 59.522 -0.016 RESID 72 (E): CB 29.319 29.319 29.274 0.045 RESID 72 (E): H 8.561 8.561 8.567 -0.006 RESID 73 (K): N 119.338 119.338 117.513 1.825 RESID 73 (K): HA 3.737 3.737 3.945 -0.208 RESID 73 (K): CA 59.508 59.508 58.179 1.329 RESID 73 (K): CB 32.369 32.369 32.192 0.177 RESID 73 (K): H 7.448 7.448 7.520 -0.072 RESID 74 (L): N 117.830 117.830 123.993 -6.163 RESID 74 (L): HA 3.880 3.880 4.017 -0.137 RESID 74 (L): CA 57.942 57.942 58.630 -0.688 RESID 74 (L): CB 41.496 41.496 41.892 -0.396 RESID 74 (L): H 7.516 7.516 7.476 0.040 RESID 75 (D): N 117.736 117.736 118.669 -0.933 RESID 75 (D): HA 4.242 4.242 4.390 -0.148 RESID 75 (D): CA 57.852 57.852 57.867 -0.015 RESID 75 (D): CB 42.323 42.323 40.728 1.595 RESID 75 (D): H 7.828 7.828 7.962 -0.134 RESID 76 (L): N 116.254 116.254 120.075 -3.821 RESID 76 (L): HA 3.910 3.910 4.192 -0.282 RESID 76 (L): CA 57.957 57.957 57.630 0.327 RESID 76 (L): CB 41.827 41.827 41.921 -0.094 RESID 76 (L): H 7.454 7.454 7.328 0.126 RESID 77 (V): N 120.653 120.653 118.992 1.661 RESID 77 (V): HA 3.964 3.964 3.868 0.096 RESID 77 (V): CA 66.879 66.879 66.521 0.358 RESID 77 (V): CB 32.019 32.019 31.643 0.376 RESID 77 (V): H 8.626 8.626 8.559 0.067 RESID 78 (I): N 122.189 122.189 120.908 1.281 RESID 78 (I): HA 3.986 3.986 4.036 -0.050 RESID 78 (I): CA 63.840 63.840 64.309 -0.469 RESID 78 (I): CB 35.672 35.672 37.038 -1.366 RESID 78 (I): H 8.755 8.755 8.973 -0.218 RESID 79 (K): N 119.030 119.030 120.271 -1.241 RESID 79 (K): HA 3.881 3.881 3.989 -0.108 RESID 79 (K): CA 60.438 60.438 59.015 1.423 RESID 79 (K): CB 32.622 32.622 31.674 0.948 RESID 79 (K): H 8.413 8.413 8.037 0.376 RESID 80 (Y): N 121.226 121.226 121.350 -0.124 RESID 80 (Y): HA 4.308 4.308 4.266 0.042 RESID 80 (Y): CA 62.004 62.004 61.305 0.699 RESID 80 (Y): CB 39.011 39.011 39.403 -0.392 RESID 80 (Y): H 8.205 8.205 7.804 0.401 RESID 81 (M): N 116.428 116.428 117.646 -1.218 RESID 81 (M): HA 3.711 3.711 4.184 -0.473 RESID 81 (M): CA 60.733 60.733 58.920 1.813 RESID 81 (M): CB 33.894 33.894 32.960 0.934 RESID 81 (M): H 8.578 8.578 8.421 0.157 RESID 82 (K): N 119.778 119.778 119.206 0.572 RESID 82 (K): HA 2.693 2.693 3.378 -0.685 RESID 82 (K): CA 59.983 59.983 58.535 1.448 RESID 82 (K): CB 32.791 32.791 30.965 1.826 RESID 82 (K): H 8.594 8.594 8.390 0.204 RESID 83 (R): N 116.474 116.474 119.373 -2.899 RESID 83 (R): HA 3.854 3.854 4.050 -0.196 RESID 83 (R): CA 58.481 58.481 58.537 -0.056 RESID 83 (R): CB 29.602 29.602 29.652 -0.050 RESID 83 (R): H 7.145 7.145 7.355 -0.210 RESID 84 (L): N 116.576 116.576 120.801 -4.225 RESID 84 (L): HA 3.828 3.828 3.929 -0.101 RESID 84 (L): CA 56.934 56.934 57.084 -0.150 RESID 84 (L): CB 43.039 43.039 41.925 1.114 RESID 84 (L): H 7.284 7.284 7.072 0.212 RESID 85 (M): N 115.841 115.841 115.491 0.350 RESID 85 (M): HA 3.756 3.756 3.690 0.066 RESID 85 (M): CA 59.260 59.260 58.284 0.976 RESID 85 (M): CB 32.487 32.487 32.460 0.027 RESID 85 (M): H 8.683 8.683 7.820 0.863 RESID 86 (Q): N 114.640 114.640 114.342 0.298 RESID 86 (Q): HA 4.361 4.361 4.280 0.081 RESID 86 (Q): CA 56.857 56.857 57.622 -0.765 RESID 86 (Q): CB 27.630 27.630 29.500 -1.870 RESID 86 (Q): H 7.513 7.513 7.481 0.032 RESID 87 (Q): N 117.352 117.352 116.388 0.964 RESID 87 (Q): HA 4.222 4.222 4.188 0.034 RESID 87 (Q): CA 56.334 56.334 56.265 0.069 RESID 87 (Q): CB 29.139 29.139 28.798 0.341 RESID 87 (Q): H 7.277 7.277 7.450 -0.173 RESID 88 (S): N 113.778 113.778 117.187 -3.409 RESID 88 (S): HA 4.431 4.431 4.256 0.175 RESID 88 (S): CA 58.372 58.372 59.680 -1.308 RESID 88 (S): CB 63.525 63.525 63.715 -0.190 RESID 88 (S): H 7.482 7.482 7.593 -0.111 RESID 89 (V): N 120.934 120.934 120.727 0.207 RESID 89 (V): HA 4.163 4.163 3.960 0.203 RESID 89 (V): CA 62.661 62.661 64.110 -1.449 RESID 89 (V): CB 31.972 31.972 32.392 -0.421 RESID 89 (V): H 8.188 8.188 8.628 -0.440 RESID 90 (E): N 120.714 120.714 118.538 2.176 RESID 90 (E): HA 4.441 4.441 4.467 -0.026 RESID 90 (E): CA 55.945 55.945 56.107 -0.162 RESID 90 (E): CB 29.607 29.607 29.766 -0.159 RESID 90 (E): H 8.411 8.411 8.053 0.358 RESID 91 (S): HA 4.451 4.451 4.255 0.196 RESID 91 (S): CA 59.681 59.681 60.929 -1.248 RESID 91 (S): CB 63.893 63.893 62.923 0.970 RESID 92 (V): HA 4.012 4.012 3.729 0.283 RESID 92 (V): CA 64.738 64.738 64.725 0.013 RESID 92 (V): CB 31.013 31.013 31.153 -0.140 RESID 93 (W): N 121.614 121.614 120.255 1.359 RESID 93 (W): HA 4.499 4.499 4.294 0.205 RESID 93 (W): CA 59.676 59.676 60.717 -1.041 RESID 93 (W): CB 29.857 29.857 29.387 0.469 RESID 93 (W): H 7.551 7.551 7.413 0.138 RESID 94 (N): N 119.013 119.013 116.738 2.275 RESID 94 (N): HA 4.395 4.395 4.496 -0.101 RESID 94 (N): CA 57.238 57.238 56.776 0.462 RESID 94 (N): CB 38.747 38.747 38.513 0.234 RESID 94 (N): H 7.794 7.794 8.167 -0.373 RESID 95 (M): N 117.158 117.158 118.862 -1.704 RESID 95 (M): HA 4.346 4.346 4.368 -0.022 RESID 95 (M): CA 58.445 58.445 58.503 -0.058 RESID 95 (M): CB 32.436 32.436 32.543 -0.107 RESID 95 (M): H 7.751 7.751 7.612 0.139 RESID 96 (A): N 123.406 123.406 123.550 -0.144 RESID 96 (A): HA 4.207 4.207 4.061 0.146 RESID 96 (A): CA 55.445 55.445 55.407 0.038 RESID 96 (A): CB 17.505 17.505 18.328 -0.823 RESID 96 (A): H 7.920 7.920 7.821 0.099 RESID 97 (F): N 117.830 117.830 118.965 -1.135 RESID 97 (F): HA 4.204 4.204 4.369 -0.165 RESID 97 (F): CA 62.853 62.853 60.143 2.710 RESID 97 (F): CB 38.147 38.147 39.085 -0.938 RESID 97 (F): H 8.431 8.431 8.077 0.354 RESID 98 (D): N 118.570 118.570 119.950 -1.380 RESID 98 (D): HA 4.248 4.248 4.071 0.177 RESID 98 (D): CA 57.702 57.702 56.823 0.879 RESID 98 (D): CB 40.400 40.400 40.701 -0.301 RESID 98 (D): H 7.805 7.805 7.767 0.038 RESID 99 (F): N 119.874 119.874 120.722 -0.848 RESID 99 (F): HA 4.294 4.294 4.164 0.130 RESID 99 (F): CA 61.183 61.183 61.604 -0.421 RESID 99 (F): CB 39.482 39.482 39.300 0.182 RESID 99 (F): H 7.920 7.920 8.133 -0.213 RESID 100 (I): N 122.589 122.589 119.209 3.380 RESID 100 (I): HA 3.403 3.403 3.523 -0.120 RESID 100 (I): CA 66.097 66.097 65.508 0.589 RESID 100 (I): CB 38.692 38.692 38.028 0.664 RESID 100 (I): H 8.573 8.573 7.714 0.859 RESID 101 (L): N 119.531 119.531 120.620 -1.089 RESID 101 (L): HA 3.714 3.714 3.794 -0.080 RESID 101 (L): CA 57.998 57.998 58.172 -0.174 RESID 101 (L): CB 40.707 40.707 41.234 -0.527 RESID 101 (L): H 8.716 8.716 7.504 1.212 RESID 102 (D): N 118.371 118.371 118.479 -0.108 RESID 102 (D): HA 4.251 4.251 4.335 -0.084 RESID 102 (D): CA 57.493 57.493 56.688 0.805 RESID 102 (D): CB 40.779 40.779 40.640 0.139 RESID 102 (D): H 8.343 8.343 8.382 -0.039 RESID 103 (N): N 115.409 115.409 116.352 -0.943 RESID 103 (N): HA 4.133 4.133 4.640 -0.507 RESID 103 (N): CA 57.079 57.079 54.965 2.114 RESID 103 (N): CB 39.990 39.990 40.337 -0.347 RESID 103 (N): H 7.393 7.393 7.273 0.120 RESID 104 (V): N 119.972 119.972 122.480 -2.508 RESID 104 (V): HA 3.417 3.417 3.633 -0.216 RESID 104 (V): CA 66.949 66.949 67.336 -0.387 RESID 104 (V): CB 31.822 31.822 31.978 -0.156 RESID 104 (V): H 8.299 8.299 8.603 -0.304 RESID 105 (Q): N 118.449 118.449 117.978 0.471 RESID 105 (Q): HA 4.394 4.394 3.970 0.424 RESID 105 (Q): CA 59.020 59.020 58.794 0.226 RESID 105 (Q): CB 28.590 28.590 27.899 0.691 RESID 105 (Q): H 8.763 8.763 8.064 0.699 RESID 106 (V): N 118.643 118.643 119.814 -1.171 RESID 106 (V): HA 3.714 3.714 3.687 0.027 RESID 106 (V): CA 66.408 66.408 66.372 0.036 RESID 106 (V): CB 31.697 31.697 31.821 -0.124 RESID 106 (V): H 7.607 7.607 7.554 0.053 RESID 107 (V): N 120.205 120.205 119.421 0.784 RESID 107 (V): HA 3.729 3.729 3.682 0.047 RESID 107 (V): CA 66.373 66.373 65.680 0.693 RESID 107 (V): CB 31.318 31.318 32.044 -0.726 RESID 107 (V): H 7.329 7.329 7.275 0.054 RESID 108 (L): N 123.706 123.706 118.929 4.777 RESID 108 (L): HA 4.023 4.023 4.229 -0.206 RESID 108 (L): CA 58.902 58.902 57.900 1.002 RESID 108 (L): CB 41.975 41.975 41.715 0.260 RESID 108 (L): H 8.742 8.742 8.180 0.562 RESID 109 (Q): N 119.622 119.622 119.018 0.604 RESID 109 (Q): HA 3.981 3.981 4.131 -0.150 RESID 109 (Q): CA 59.066 59.066 58.849 0.217 RESID 109 (Q): CB 28.267 28.267 28.746 -0.479 RESID 109 (Q): H 8.456 8.456 7.843 0.613 RESID 110 (Q): N 117.492 117.492 117.399 0.093 RESID 110 (Q): HA 4.074 4.074 4.070 0.004 RESID 110 (Q): CA 58.076 58.076 58.186 -0.110 RESID 110 (Q): CB 28.692 28.692 28.562 0.130 RESID 110 (Q): H 8.060 8.060 7.874 0.186 RESID 111 (T): N 112.944 112.944 114.437 -1.493 RESID 111 (T): HA 4.017 4.017 4.042 -0.025 RESID 111 (T): CA 65.020 65.020 64.865 0.155 RESID 111 (T): CB 69.543 69.543 69.371 0.172 RESID 111 (T): H 7.934 7.934 7.503 0.431 RESID 112 (Y): N 118.273 118.273 117.765 0.508 RESID 112 (Y): HA 4.697 4.697 4.532 0.165 RESID 112 (Y): CA 58.420 58.420 58.408 0.011 RESID 112 (Y): CB 40.341 40.341 40.282 0.059 RESID 112 (Y): H 8.404 8.404 8.081 0.323 RESID 113 (G): N 109.593 109.593 105.951 3.642 RESID 113 (G): CA 46.009 46.009 45.162 0.847 RESID 113 (G): H 7.990 7.990 7.977 0.013 RESID 114 (S): N 113.965 113.965 114.905 -0.940 RESID 114 (S): HA 4.630 4.630 4.576 0.054 RESID 114 (S): CA 57.356 57.356 57.432 -0.076 RESID 114 (S): CB 64.543 64.543 64.644 -0.101 RESID 114 (S): H 7.636 7.636 7.876 -0.240 RESID 115 (T): N 110.456 110.456 109.052 1.404 RESID 115 (T): HA 4.406 4.406 4.653 -0.247 RESID 115 (T): CA 61.125 61.125 61.151 -0.026 RESID 115 (T): CB 70.288 70.288 71.193 -0.905 RESID 115 (T): H 7.828 7.828 7.941 -0.113 RESID 116 (L): N 123.832 123.832 121.299 2.533 RESID 116 (L): HA 4.306 4.306 4.514 -0.208 RESID 116 (L): CA 54.883 54.883 54.550 0.334 RESID 116 (L): CB 42.795 42.795 43.883 -1.089 RESID 116 (L): H 8.741 8.741 8.495 0.246 RESID 117 (K): N 124.713 124.713 124.296 0.417 RESID 117 (K): HA 4.413 4.413 4.535 -0.122 RESID 117 (K): CA 55.551 55.551 55.571 -0.020 RESID 117 (K): CB 32.551 32.551 31.421 1.130 RESID 117 (K): H 8.479 8.479 8.795 -0.316 RESID 118 (V): N 122.419 122.419 123.852 -1.433 RESID 118 (V): HA 4.242 4.242 4.645 -0.403 RESID 118 (V): CA 61.955 61.955 60.679 1.276 RESID 118 (V): CB 32.837 32.837 31.235 1.602 RESID 118 (V): H 8.268 8.268 8.429 -0.161 N HA C CA CB H RESID 25 (P): ----- 0.241 ----- 0.328 1.443 ----- RESID 26 (N): -0.017 -0.299 ----- 0.568 1.810 1.023 RESID 27 (L): 0.030 -0.236 ----- -0.757 0.212 -0.402 RESID 28 (A): -2.725 -0.286 ----- -0.244 1.870 0.215 RESID 29 (G): 0.870 ----- ----- 0.120 ----- -0.377 RESID 30 (A): 2.894 -0.442 ----- 1.583 -1.030 0.408 RESID 31 (V): -5.050 0.123 ----- -1.320 2.501 -0.207 RESID 32 (E): 3.093 -0.012 ----- -0.451 -1.288 0.816 RESID 33 (F): ----- 0.018 ----- -0.637 -0.751 ----- RESID 34 (S): -2.345 -0.120 ----- -0.112 -0.171 0.365 RESID 35 (D): 2.193 0.090 ----- -0.243 1.226 -1.456 RESID 36 (V): 3.907 -0.300 ----- 1.966 0.780 0.452 RESID 37 (K): 0.105 -0.130 ----- 0.968 0.808 0.559 RESID 38 (T): -0.748 -0.197 ----- 0.057 0.082 -0.049 RESID 39 (L): 2.112 0.006 ----- 0.748 1.618 0.305 RESID 40 (L): -1.935 0.225 ----- 0.067 1.336 0.562 RESID 41 (K): -1.412 0.004 ----- -0.009 -0.941 0.077 RESID 42 (E): 5.152 -0.329 ----- 1.725 0.213 0.517 RESID 43 (W): 1.212 -1.433 ----- -1.815 -0.773 0.318 RESID 44 (I): -0.948 -0.928 ----- 1.400 0.485 0.094 RESID 45 (T): -6.965 -0.204 ----- -0.160 0.931 0.016 RESID 46 (T): -5.911 0.302 ----- -1.617 1.763 -0.739 RESID 47 (I): 3.604 0.119 ----- -1.728 -3.857 0.202 RESID 48 (S): -2.111 -0.153 ----- 0.338 -0.320 -0.286 RESID 49 (D): -2.313 0.112 ----- 0.135 0.015 -0.662 RESID 50 (P): ----- -0.321 ----- -0.784 -0.730 ----- RESID 51 (M): -0.773 0.022 ----- 0.247 -0.135 1.129 RESID 52 (E): ----- 0.151 ----- 0.075 0.374 ----- RESID 53 (E): -2.089 -0.095 ----- 0.378 0.646 1.244 RESID 54 (D): -0.499 0.658 ----- 0.544 1.578 -1.003 RESID 55 (I): 2.088 -0.076 ----- 1.864 0.128 -0.134 RESID 56 (L): -3.056 0.001 ----- -0.164 -0.636 1.061 RESID 57 (Q): 2.507 0.027 ----- 1.460 -0.204 -0.035 RESID 58 (V): 4.029 -0.223 ----- 2.205 0.450 0.226 RESID 59 (V): -0.257 -0.319 ----- 1.567 0.623 0.588 RESID 60 (R): 2.892 -0.038 ----- 0.046 0.213 0.505 RESID 61 (Y): -0.724 0.247 ----- -0.872 -0.200 0.346 RESID 62 (C): -2.619 -0.291 ----- 0.425 -0.582 -0.264 RESID 63 (T): 0.097 -0.119 ----- 0.598 -0.374 0.132 RESID 64 (D): 4.806 -0.099 ----- 0.831 -0.948 1.317 RESID 65 (L): -1.308 -0.099 ----- 0.323 -0.022 0.305 RESID 66 (I): -0.063 -0.470 ----- 0.515 -0.347 0.229 RESID 67 (E): 5.401 -0.066 ----- 0.865 -0.032 0.721 RESID 68 (E): -0.584 -0.000 ----- -0.654 -0.679 -0.508 RESID 69 (K): 0.938 -0.463 ----- 0.197 0.370 0.158 RESID 70 (D): 4.091 0.169 ----- -2.042 -2.810 -0.043 RESID 71 (L): -0.483 0.044 ----- -0.721 -0.817 -0.749 RESID 72 (E): 1.428 0.189 ----- -0.016 0.045 -0.006 RESID 73 (K): 1.825 -0.208 ----- 1.329 0.177 -0.072 RESID 74 (L): -6.163 -0.137 ----- -0.688 -0.396 0.040 RESID 75 (D): -0.933 -0.148 ----- -0.015 1.595 -0.134 RESID 76 (L): -3.821 -0.282 ----- 0.327 -0.094 0.126 RESID 77 (V): 1.661 0.096 ----- 0.358 0.376 0.067 RESID 78 (I): 1.281 -0.050 ----- -0.469 -1.366 -0.218 RESID 79 (K): -1.241 -0.108 ----- 1.423 0.948 0.376 RESID 80 (Y): -0.124 0.042 ----- 0.699 -0.392 0.401 RESID 81 (M): -1.218 -0.473 ----- 1.813 0.934 0.157 RESID 82 (K): 0.572 -0.685 ----- 1.448 1.826 0.204 RESID 83 (R): -2.899 -0.196 ----- -0.056 -0.050 -0.210 RESID 84 (L): -4.225 -0.101 ----- -0.150 1.114 0.212 RESID 85 (M): 0.350 0.066 ----- 0.976 0.027 0.863 RESID 86 (Q): 0.298 0.081 ----- -0.765 -1.870 0.032 RESID 87 (Q): 0.964 0.034 ----- 0.069 0.341 -0.173 RESID 88 (S): -3.409 0.175 ----- -1.308 -0.190 -0.111 RESID 89 (V): 0.207 0.203 ----- -1.449 -0.421 -0.440 RESID 90 (E): 2.176 -0.026 ----- -0.162 -0.159 0.358 RESID 91 (S): ----- 0.196 ----- -1.248 0.970 ----- RESID 92 (V): ----- 0.283 ----- 0.013 -0.140 ----- RESID 93 (W): 1.359 0.205 ----- -1.041 0.469 0.138 RESID 94 (N): 2.275 -0.101 ----- 0.462 0.234 -0.373 RESID 95 (M): -1.704 -0.022 ----- -0.058 -0.107 0.139 RESID 96 (A): -0.144 0.146 ----- 0.038 -0.823 0.099 RESID 97 (F): -1.135 -0.165 ----- 2.710 -0.938 0.354 RESID 98 (D): -1.380 0.177 ----- 0.879 -0.301 0.038 RESID 99 (F): -0.848 0.130 ----- -0.421 0.182 -0.213 RESID 100 (I): 3.380 -0.120 ----- 0.589 0.664 0.859 RESID 101 (L): -1.089 -0.080 ----- -0.174 -0.527 1.212 RESID 102 (D): -0.108 -0.084 ----- 0.805 0.139 -0.039 RESID 103 (N): -0.943 -0.507 ----- 2.114 -0.347 0.120 RESID 104 (V): -2.508 -0.216 ----- -0.387 -0.156 -0.304 RESID 105 (Q): 0.471 0.424 ----- 0.226 0.691 0.699 RESID 106 (V): -1.171 0.027 ----- 0.036 -0.124 0.053 RESID 107 (V): 0.784 0.047 ----- 0.693 -0.726 0.054 RESID 108 (L): 4.777 -0.206 ----- 1.002 0.260 0.562 RESID 109 (Q): 0.604 -0.150 ----- 0.217 -0.479 0.613 RESID 110 (Q): 0.093 0.004 ----- -0.110 0.130 0.186 RESID 111 (T): -1.493 -0.025 ----- 0.155 0.172 0.431 RESID 112 (Y): 0.508 0.165 ----- 0.011 0.059 0.323 RESID 113 (G): 3.642 ----- ----- 0.847 ----- 0.013 RESID 114 (S): -0.940 0.054 ----- -0.076 -0.101 -0.240 RESID 115 (T): 1.404 -0.247 ----- -0.026 -0.905 -0.113 RESID 116 (L): 2.533 -0.208 ----- 0.334 -1.089 0.246 RESID 117 (K): 0.417 -0.122 ----- -0.020 1.130 -0.316 RESID 118 (V): -1.433 -0.403 ----- 1.276 1.602 -0.161 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 89 Average Difference: -0.005 +/- 2.499 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 97 Average Difference: 0.069 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 95 Average Difference: -0.212 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 93 Average Difference: -0.051 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 89 Average Difference: -0.145 +/- 0.480 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 123.824 -0.516 RESID 24 (A): HA 4.544 4.544 4.777 -0.233 RESID 24 (A): CA 50.311 50.311 49.922 0.390 RESID 24 (A): CB 18.597 18.597 19.157 -0.560 RESID 24 (A): H 7.820 7.820 8.212 -0.392 RESID 25 (P): HA 4.638 4.638 4.350 0.288 RESID 25 (P): CA 63.251 63.251 62.888 0.363 RESID 25 (P): CB 31.862 31.862 30.544 1.318 RESID 26 (N): N 120.016 120.016 120.756 -0.740 RESID 26 (N): HA 5.227 5.227 5.550 -0.323 RESID 26 (N): CA 52.623 52.623 52.104 0.519 RESID 26 (N): CB 44.139 44.139 42.323 1.816 RESID 26 (N): H 9.079 9.079 8.102 0.977 RESID 27 (L): N 123.375 123.375 123.205 0.170 RESID 27 (L): HA 4.237 4.237 4.534 -0.297 RESID 27 (L): CA 52.303 52.303 53.168 -0.865 RESID 27 (L): CB 42.817 42.817 42.866 -0.049 RESID 27 (L): H 8.098 8.098 8.497 -0.399 RESID 28 (A): N 126.889 126.889 129.629 -2.740 RESID 28 (A): HA 3.674 3.674 3.964 -0.290 RESID 28 (A): CA 52.381 52.381 52.593 -0.212 RESID 28 (A): CB 18.929 18.929 17.062 1.867 RESID 28 (A): H 9.215 9.215 9.023 0.192 RESID 29 (G): N 102.532 102.532 101.834 0.698 RESID 29 (G): CA 44.838 44.838 44.739 0.100 RESID 29 (G): H 7.943 7.943 8.333 -0.390 RESID 30 (A): N 125.002 125.002 121.911 3.091 RESID 30 (A): HA 4.251 4.251 4.689 -0.438 RESID 30 (A): CA 52.148 52.148 50.832 1.316 RESID 30 (A): CB 19.434 19.434 20.517 -1.083 RESID 30 (A): H 8.040 8.040 7.563 0.477 RESID 31 (V): N 119.492 119.492 124.028 -4.536 RESID 31 (V): HA 4.268 4.268 4.048 0.220 RESID 31 (V): CA 62.397 62.397 63.880 -1.484 RESID 31 (V): CB 34.958 34.958 32.746 2.212 RESID 31 (V): H 8.415 8.415 8.567 -0.152 RESID 32 (E): N 122.142 122.142 119.043 3.099 RESID 32 (E): HA 4.274 4.274 4.286 -0.012 RESID 32 (E): CA 56.196 56.196 56.410 -0.214 RESID 32 (E): CB 29.339 29.339 30.766 -1.427 RESID 32 (E): H 8.757 8.757 7.733 1.024 RESID 33 (F): HA 4.255 4.255 4.235 0.020 RESID 33 (F): CA 61.336 61.336 61.647 -0.311 RESID 33 (F): CB 38.644 38.644 39.653 -1.009 RESID 34 (S): N 112.028 112.028 115.273 -3.245 RESID 34 (S): HA 3.652 3.652 3.703 -0.051 RESID 34 (S): CA 61.642 61.642 62.078 -0.436 RESID 34 (S): CB 61.807 61.807 62.383 -0.576 RESID 34 (S): H 8.902 8.902 8.720 0.182 RESID 35 (D): N 121.321 121.321 118.943 2.378 RESID 35 (D): HA 4.498 4.498 4.372 0.126 RESID 35 (D): CA 56.560 56.560 57.234 -0.674 RESID 35 (D): CB 41.227 41.227 40.278 0.949 RESID 35 (D): H 6.930 6.930 8.376 -1.446 RESID 36 (V): N 123.532 123.532 119.794 3.738 RESID 36 (V): HA 3.248 3.248 3.483 -0.235 RESID 36 (V): CA 67.358 67.358 66.119 1.239 RESID 36 (V): CB 32.092 32.092 31.586 0.506 RESID 36 (V): H 8.014 8.014 7.563 0.451 RESID 37 (K): N 118.036 118.036 117.937 0.099 RESID 37 (K): HA 3.467 3.467 3.578 -0.111 RESID 37 (K): CA 60.249 60.249 59.243 1.006 RESID 37 (K): CB 31.309 31.309 30.531 0.778 RESID 37 (K): H 8.384 8.384 7.822 0.562 RESID 38 (T): N 115.765 115.765 116.460 -0.695 RESID 38 (T): HA 3.872 3.872 4.075 -0.203 RESID 38 (T): CA 66.652 66.652 66.585 0.067 RESID 38 (T): CB 68.664 68.664 68.581 0.084 RESID 38 (T): H 7.344 7.344 7.418 -0.074 RESID 39 (L): N 123.362 123.362 121.332 2.030 RESID 39 (L): HA 4.347 4.347 4.375 -0.028 RESID 39 (L): CA 58.257 58.257 57.610 0.647 RESID 39 (L): CB 43.306 43.306 41.762 1.544 RESID 39 (L): H 7.701 7.701 7.450 0.251 RESID 40 (L): N 118.128 118.128 119.941 -1.813 RESID 40 (L): HA 4.375 4.375 4.157 0.218 RESID 40 (L): CA 58.311 58.311 58.253 0.058 RESID 40 (L): CB 42.788 42.788 41.433 1.355 RESID 40 (L): H 8.434 8.434 7.823 0.611 RESID 41 (K): N 117.838 117.838 119.296 -1.458 RESID 41 (K): HA 3.862 3.862 3.855 0.007 RESID 41 (K): CA 59.896 59.896 59.925 -0.029 RESID 41 (K): CB 31.696 31.696 32.639 -0.943 RESID 41 (K): H 8.571 8.571 8.543 0.028 RESID 42 (E): N 122.248 122.248 117.179 5.069 RESID 42 (E): HA 3.891 3.891 4.218 -0.327 RESID 42 (E): CA 59.946 59.946 58.228 1.718 RESID 42 (E): CB 29.603 29.603 29.384 0.220 RESID 42 (E): H 8.276 8.276 7.766 0.510 RESID 43 (W): N 123.115 123.115 121.497 1.618 RESID 43 (W): HA 3.025 3.025 4.479 -1.454 RESID 43 (W): CA 58.805 58.805 60.538 -1.733 RESID 43 (W): CB 28.652 28.652 29.490 -0.838 RESID 43 (W): H 8.318 8.318 8.054 0.264 RESID 44 (I): N 112.941 112.941 113.934 -0.993 RESID 44 (I): HA 2.539 2.539 3.461 -0.922 RESID 44 (I): CA 62.441 62.441 61.089 1.352 RESID 44 (I): CB 38.393 38.393 37.947 0.446 RESID 44 (I): H 7.567 7.567 7.488 0.079 RESID 45 (T): N 106.451 106.451 113.383 -6.932 RESID 45 (T): HA 4.080 4.080 4.282 -0.202 RESID 45 (T): CA 63.681 63.681 63.786 -0.105 RESID 45 (T): CB 70.147 70.147 69.218 0.930 RESID 45 (T): H 7.653 7.653 7.649 0.004 RESID 46 (T): N 110.600 110.600 116.603 -6.003 RESID 46 (T): HA 4.557 4.557 4.253 0.304 RESID 46 (T): CA 62.972 62.972 64.615 -1.643 RESID 46 (T): CB 71.039 71.039 69.285 1.754 RESID 46 (T): H 7.502 7.502 8.259 -0.757 RESID 47 (I): N 124.370 124.370 121.013 3.357 RESID 47 (I): HA 4.473 4.473 4.347 0.126 RESID 47 (I): CA 58.603 58.603 60.612 -2.010 RESID 47 (I): CB 36.501 36.501 40.828 -4.327 RESID 47 (I): H 7.533 7.533 7.398 0.135 RESID 48 (S): N 119.846 119.846 120.811 -0.965 RESID 48 (S): HA 4.498 4.498 4.756 -0.258 RESID 48 (S): CA 59.280 59.280 58.923 0.357 RESID 48 (S): CB 63.813 63.813 64.601 -0.788 RESID 48 (S): H 8.423 8.423 8.802 -0.379 RESID 49 (D): N 119.475 119.475 121.024 -1.549 RESID 49 (D): HA 4.799 4.799 4.773 0.026 RESID 49 (D): CA 50.804 50.804 51.405 -0.601 RESID 49 (D): CB 41.481 41.481 41.081 0.400 RESID 49 (D): H 7.298 7.298 8.020 -0.722 RESID 50 (P): HA 4.168 4.168 4.454 -0.286 RESID 50 (P): CA 61.912 61.912 62.677 -0.765 RESID 50 (P): CB 31.747 31.747 32.441 -0.694 RESID 51 (M): N 121.983 121.983 120.947 1.036 RESID 51 (M): HA 4.492 4.492 4.548 -0.056 RESID 51 (M): CA 55.165 55.165 54.453 0.712 RESID 51 (M): CB 33.974 33.974 33.965 0.009 RESID 51 (M): H 9.258 9.258 8.183 1.075 RESID 52 (E): HA 3.832 3.832 3.692 0.140 RESID 52 (E): CA 60.499 60.499 60.699 -0.200 RESID 52 (E): CB 29.723 29.723 28.988 0.735 RESID 53 (E): N 116.755 116.755 118.741 -1.986 RESID 53 (E): HA 4.065 4.065 4.162 -0.097 RESID 53 (E): CA 60.171 60.171 59.560 0.611 RESID 53 (E): CB 29.644 29.644 28.721 0.923 RESID 53 (E): H 9.834 9.834 8.725 1.109 RESID 54 (D): N 117.972 117.972 119.842 -1.870 RESID 54 (D): HA 4.998 4.998 4.350 0.648 RESID 54 (D): CA 58.061 58.061 57.263 0.798 RESID 54 (D): CB 42.266 42.266 40.383 1.883 RESID 54 (D): H 7.348 7.348 8.456 -1.108 RESID 55 (I): N 122.004 122.004 119.520 2.484 RESID 55 (I): HA 3.935 3.935 4.043 -0.108 RESID 55 (I): CA 66.531 66.531 64.694 1.837 RESID 55 (I): CB 38.139 38.139 38.317 -0.178 RESID 55 (I): H 8.081 8.081 8.127 -0.046 RESID 56 (L): N 117.547 117.547 121.562 -4.015 RESID 56 (L): HA 4.150 4.150 4.132 0.018 RESID 56 (L): CA 57.935 57.935 58.427 -0.492 RESID 56 (L): CB 40.977 40.977 41.604 -0.627 RESID 56 (L): H 8.770 8.770 8.458 0.312 RESID 57 (Q): N 119.917 119.917 117.385 2.532 RESID 57 (Q): HA 4.066 4.066 4.031 0.035 RESID 57 (Q): CA 60.371 60.371 58.884 1.487 RESID 57 (Q): CB 27.940 27.940 28.247 -0.307 RESID 57 (Q): H 7.734 7.734 8.005 -0.271 RESID 58 (V): N 122.347 122.347 118.811 3.536 RESID 58 (V): HA 3.615 3.615 3.820 -0.205 RESID 58 (V): CA 67.230 67.230 64.669 2.561 RESID 58 (V): CB 31.272 31.272 30.995 0.277 RESID 58 (V): H 7.727 7.727 7.863 -0.136 RESID 59 (V): N 121.131 121.131 121.577 -0.446 RESID 59 (V): HA 3.406 3.406 3.586 -0.180 RESID 59 (V): CA 68.048 68.048 66.870 1.178 RESID 59 (V): CB 31.542 31.542 31.327 0.215 RESID 59 (V): H 8.341 8.341 7.691 0.650 RESID 60 (R): N 120.942 120.942 117.916 3.026 RESID 60 (R): HA 4.115 4.115 4.125 -0.010 RESID 60 (R): CA 58.413 58.413 58.407 0.006 RESID 60 (R): CB 29.741 29.741 29.555 0.186 RESID 60 (R): H 8.457 8.457 7.813 0.644 RESID 61 (Y): N 120.718 120.718 121.525 -0.807 RESID 61 (Y): HA 4.566 4.566 4.316 0.250 RESID 61 (Y): CA 60.754 60.754 61.634 -0.880 RESID 61 (Y): CB 38.353 38.353 38.575 -0.222 RESID 61 (Y): H 7.833 7.833 7.448 0.385 RESID 62 (C): N 114.924 114.924 117.313 -2.389 RESID 62 (C): HA 3.673 3.673 3.904 -0.231 RESID 62 (C): CA 64.281 64.281 64.145 0.136 RESID 62 (C): CB 27.717 27.717 28.090 -0.373 RESID 62 (C): H 8.079 8.079 8.485 -0.406 RESID 63 (T): N 114.103 114.103 113.789 0.314 RESID 63 (T): HA 3.852 3.852 3.995 -0.143 RESID 63 (T): CA 66.871 66.871 66.237 0.634 RESID 63 (T): CB 67.762 67.762 68.163 -0.401 RESID 63 (T): H 8.721 8.721 8.479 0.242 RESID 64 (D): N 126.664 126.664 121.940 4.724 RESID 64 (D): HA 4.421 4.421 4.559 -0.138 RESID 64 (D): CA 57.784 57.784 56.837 0.947 RESID 64 (D): CB 39.241 39.241 40.057 -0.816 RESID 64 (D): H 8.771 8.771 7.407 1.364 RESID 65 (L): N 119.722 119.722 120.956 -1.234 RESID 65 (L): HA 3.872 3.872 3.939 -0.067 RESID 65 (L): CA 58.251 58.251 57.876 0.375 RESID 65 (L): CB 41.490 41.490 41.633 -0.143 RESID 65 (L): H 7.850 7.850 7.296 0.554 RESID 66 (I): N 119.189 119.189 118.965 0.224 RESID 66 (I): HA 3.398 3.398 3.870 -0.472 RESID 66 (I): CA 66.198 66.198 65.703 0.495 RESID 66 (I): CB 37.730 37.730 37.891 -0.161 RESID 66 (I): H 7.636 7.636 7.445 0.191 RESID 67 (E): N 123.166 123.166 118.103 5.063 RESID 67 (E): HA 3.995 3.995 4.105 -0.110 RESID 67 (E): CA 59.595 59.595 58.614 0.981 RESID 67 (E): CB 29.183 29.183 29.126 0.057 RESID 67 (E): H 8.512 8.512 7.684 0.828 RESID 68 (E): N 116.524 116.524 117.165 -0.641 RESID 68 (E): HA 4.295 4.295 4.261 0.034 RESID 68 (E): CA 55.778 55.778 56.637 -0.859 RESID 68 (E): CB 29.535 29.535 30.044 -0.509 RESID 68 (E): H 7.633 7.633 8.175 -0.542 RESID 69 (K): N 116.625 116.625 115.086 1.539 RESID 69 (K): HA 3.645 3.645 4.111 -0.466 RESID 69 (K): CA 57.369 57.369 56.798 0.571 RESID 69 (K): CB 29.800 29.800 29.368 0.432 RESID 69 (K): H 8.066 8.066 7.849 0.217 RESID 70 (D): N 122.727 122.727 118.737 3.990 RESID 70 (D): HA 5.040 5.040 4.887 0.153 RESID 70 (D): CA 51.396 51.396 53.472 -2.076 RESID 70 (D): CB 38.761 38.761 40.995 -2.234 RESID 70 (D): H 8.483 8.483 8.539 -0.056 RESID 71 (L): N 119.712 119.712 120.420 -0.708 RESID 71 (L): HA 3.881 3.881 3.817 0.064 RESID 71 (L): CA 56.512 56.512 57.782 -1.270 RESID 71 (L): CB 40.247 40.247 41.300 -1.053 RESID 71 (L): H 7.515 7.515 8.189 -0.674 RESID 72 (E): N 121.320 121.320 119.813 1.507 RESID 72 (E): HA 4.048 4.048 3.864 0.184 RESID 72 (E): CA 59.506 59.506 59.667 -0.161 RESID 72 (E): CB 29.319 29.319 29.316 0.003 RESID 72 (E): H 8.561 8.561 8.602 -0.041 RESID 73 (K): N 119.338 119.338 118.096 1.242 RESID 73 (K): HA 3.737 3.737 3.981 -0.244 RESID 73 (K): CA 59.508 59.508 58.423 1.085 RESID 73 (K): CB 32.369 32.369 32.309 0.059 RESID 73 (K): H 7.448 7.448 7.619 -0.171 RESID 74 (L): N 117.830 117.830 123.843 -6.013 RESID 74 (L): HA 3.880 3.880 4.043 -0.163 RESID 74 (L): CA 57.942 57.942 58.717 -0.775 RESID 74 (L): CB 41.496 41.496 41.799 -0.303 RESID 74 (L): H 7.516 7.516 7.464 0.052 RESID 75 (D): N 117.736 117.736 118.764 -1.028 RESID 75 (D): HA 4.242 4.242 4.427 -0.185 RESID 75 (D): CA 57.852 57.852 57.360 0.492 RESID 75 (D): CB 42.323 42.323 40.673 1.649 RESID 75 (D): H 7.828 7.828 7.985 -0.157 RESID 76 (L): N 116.254 116.254 119.870 -3.616 RESID 76 (L): HA 3.910 3.910 4.182 -0.272 RESID 76 (L): CA 57.957 57.957 57.655 0.302 RESID 76 (L): CB 41.827 41.827 42.021 -0.194 RESID 76 (L): H 7.454 7.454 7.284 0.170 RESID 77 (V): N 120.653 120.653 119.062 1.591 RESID 77 (V): HA 3.964 3.964 3.908 0.056 RESID 77 (V): CA 66.879 66.879 65.847 1.032 RESID 77 (V): CB 32.019 32.019 31.063 0.956 RESID 77 (V): H 8.626 8.626 8.534 0.092 RESID 78 (I): N 122.189 122.189 120.724 1.465 RESID 78 (I): HA 3.986 3.986 3.968 0.018 RESID 78 (I): CA 63.840 63.840 64.618 -0.777 RESID 78 (I): CB 35.672 35.672 37.038 -1.367 RESID 78 (I): H 8.755 8.755 8.969 -0.214 RESID 79 (K): N 119.030 119.030 120.258 -1.228 RESID 79 (K): HA 3.881 3.881 4.003 -0.122 RESID 79 (K): CA 60.438 60.438 58.995 1.443 RESID 79 (K): CB 32.622 32.622 31.676 0.946 RESID 79 (K): H 8.413 8.413 8.011 0.402 RESID 80 (Y): N 121.226 121.226 121.342 -0.116 RESID 80 (Y): HA 4.308 4.308 4.271 0.037 RESID 80 (Y): CA 62.004 62.004 61.286 0.718 RESID 80 (Y): CB 39.011 39.011 39.409 -0.398 RESID 80 (Y): H 8.205 8.205 7.751 0.454 RESID 81 (M): N 116.428 116.428 117.870 -1.442 RESID 81 (M): HA 3.711 3.711 4.159 -0.448 RESID 81 (M): CA 60.733 60.733 58.984 1.749 RESID 81 (M): CB 33.894 33.894 32.972 0.922 RESID 81 (M): H 8.578 8.578 8.619 -0.041 RESID 82 (K): N 119.778 119.778 119.125 0.653 RESID 82 (K): HA 2.693 2.693 3.360 -0.667 RESID 82 (K): CA 59.983 59.983 58.568 1.415 RESID 82 (K): CB 32.791 32.791 31.001 1.790 RESID 82 (K): H 8.594 8.594 8.416 0.178 RESID 83 (R): N 116.474 116.474 119.400 -2.926 RESID 83 (R): HA 3.854 3.854 4.048 -0.194 RESID 83 (R): CA 58.481 58.481 58.508 -0.027 RESID 83 (R): CB 29.602 29.602 29.644 -0.042 RESID 83 (R): H 7.145 7.145 7.354 -0.209 RESID 84 (L): N 116.576 116.576 120.782 -4.206 RESID 84 (L): HA 3.828 3.828 3.936 -0.108 RESID 84 (L): CA 56.934 56.934 57.095 -0.161 RESID 84 (L): CB 43.039 43.039 41.901 1.138 RESID 84 (L): H 7.284 7.284 7.074 0.209 RESID 85 (M): N 115.841 115.841 115.666 0.175 RESID 85 (M): HA 3.756 3.756 3.673 0.083 RESID 85 (M): CA 59.260 59.260 58.238 1.022 RESID 85 (M): CB 32.487 32.487 32.426 0.061 RESID 85 (M): H 8.683 8.683 7.865 0.818 RESID 86 (Q): N 114.640 114.640 114.829 -0.189 RESID 86 (Q): HA 4.361 4.361 4.091 0.270 RESID 86 (Q): CA 56.857 56.857 57.505 -0.648 RESID 86 (Q): CB 27.630 27.630 29.359 -1.729 RESID 86 (Q): H 7.513 7.513 7.506 0.007 RESID 87 (Q): N 117.352 117.352 116.930 0.422 RESID 87 (Q): HA 4.222 4.222 4.194 0.028 RESID 87 (Q): CA 56.334 56.334 56.375 -0.041 RESID 87 (Q): CB 29.139 29.139 28.699 0.440 RESID 87 (Q): H 7.277 7.277 7.531 -0.254 RESID 88 (S): N 113.778 113.778 116.748 -2.970 RESID 88 (S): HA 4.431 4.431 4.254 0.177 RESID 88 (S): CA 58.372 58.372 59.475 -1.103 RESID 88 (S): CB 63.525 63.525 63.609 -0.084 RESID 88 (S): H 7.482 7.482 7.563 -0.081 RESID 89 (V): N 120.934 120.934 118.983 1.951 RESID 89 (V): HA 4.163 4.163 4.180 -0.017 RESID 89 (V): CA 62.661 62.661 63.261 -0.600 RESID 89 (V): CB 31.972 31.972 32.444 -0.472 RESID 89 (V): H 8.188 8.188 8.580 -0.392 RESID 90 (E): N 120.714 120.714 120.538 0.176 RESID 90 (E): HA 4.441 4.441 4.499 -0.058 RESID 90 (E): CA 55.945 55.945 56.145 -0.200 RESID 90 (E): CB 29.607 29.607 29.886 -0.279 RESID 90 (E): H 8.411 8.411 8.189 0.222 RESID 91 (S): HA 4.451 4.451 4.206 0.245 RESID 91 (S): CA 59.681 59.681 60.934 -1.253 RESID 91 (S): CB 63.893 63.893 63.269 0.624 RESID 92 (V): HA 4.012 4.012 3.754 0.258 RESID 92 (V): CA 64.738 64.738 65.164 -0.426 RESID 92 (V): CB 31.013 31.013 31.468 -0.455 RESID 93 (W): N 121.614 121.614 119.011 2.603 RESID 93 (W): HA 4.499 4.499 4.314 0.185 RESID 93 (W): CA 59.676 59.676 60.797 -1.121 RESID 93 (W): CB 29.857 29.857 29.270 0.587 RESID 93 (W): H 7.551 7.551 7.413 0.138 RESID 94 (N): N 119.013 119.013 117.656 1.357 RESID 94 (N): HA 4.395 4.395 4.460 -0.065 RESID 94 (N): CA 57.238 57.238 56.680 0.558 RESID 94 (N): CB 38.747 38.747 38.603 0.144 RESID 94 (N): H 7.794 7.794 7.995 -0.201 RESID 95 (M): N 117.158 117.158 118.288 -1.130 RESID 95 (M): HA 4.346 4.346 4.382 -0.036 RESID 95 (M): CA 58.445 58.445 58.713 -0.268 RESID 95 (M): CB 32.436 32.436 32.493 -0.057 RESID 95 (M): H 7.751 7.751 7.578 0.173 RESID 96 (A): N 123.406 123.406 123.559 -0.153 RESID 96 (A): HA 4.207 4.207 4.062 0.145 RESID 96 (A): CA 55.445 55.445 55.425 0.020 RESID 96 (A): CB 17.505 17.505 18.307 -0.802 RESID 96 (A): H 7.920 7.920 7.793 0.127 RESID 97 (F): N 117.830 117.830 118.892 -1.062 RESID 97 (F): HA 4.204 4.204 4.350 -0.146 RESID 97 (F): CA 62.853 62.853 60.334 2.519 RESID 97 (F): CB 38.147 38.147 39.081 -0.934 RESID 97 (F): H 8.431 8.431 8.120 0.311 RESID 98 (D): N 118.570 118.570 120.073 -1.503 RESID 98 (D): HA 4.248 4.248 4.080 0.168 RESID 98 (D): CA 57.702 57.702 56.837 0.865 RESID 98 (D): CB 40.400 40.400 40.765 -0.365 RESID 98 (D): H 7.805 7.805 7.699 0.106 RESID 99 (F): N 119.874 119.874 121.300 -1.426 RESID 99 (F): HA 4.294 4.294 4.140 0.154 RESID 99 (F): CA 61.183 61.183 61.663 -0.480 RESID 99 (F): CB 39.482 39.482 39.030 0.452 RESID 99 (F): H 7.920 7.920 8.176 -0.256 RESID 100 (I): N 122.589 122.589 118.994 3.595 RESID 100 (I): HA 3.403 3.403 3.431 -0.028 RESID 100 (I): CA 66.097 66.097 65.488 0.609 RESID 100 (I): CB 38.692 38.692 37.963 0.729 RESID 100 (I): H 8.573 8.573 7.758 0.815 RESID 101 (L): N 119.531 119.531 120.493 -0.962 RESID 101 (L): HA 3.714 3.714 3.780 -0.066 RESID 101 (L): CA 57.998 57.998 58.153 -0.155 RESID 101 (L): CB 40.707 40.707 41.206 -0.499 RESID 101 (L): H 8.716 8.716 7.557 1.159 RESID 102 (D): N 118.371 118.371 118.787 -0.416 RESID 102 (D): HA 4.251 4.251 4.353 -0.102 RESID 102 (D): CA 57.493 57.493 56.790 0.703 RESID 102 (D): CB 40.779 40.779 40.504 0.275 RESID 102 (D): H 8.343 8.343 8.338 0.005 RESID 103 (N): N 115.409 115.409 116.416 -1.007 RESID 103 (N): HA 4.133 4.133 4.630 -0.497 RESID 103 (N): CA 57.079 57.079 54.852 2.227 RESID 103 (N): CB 39.990 39.990 40.578 -0.588 RESID 103 (N): H 7.393 7.393 7.305 0.088 RESID 104 (V): N 119.972 119.972 121.902 -1.930 RESID 104 (V): HA 3.417 3.417 3.747 -0.330 RESID 104 (V): CA 66.949 66.949 66.822 0.127 RESID 104 (V): CB 31.822 31.822 31.376 0.446 RESID 104 (V): H 8.299 8.299 8.606 -0.307 RESID 105 (Q): N 118.449 118.449 117.875 0.574 RESID 105 (Q): HA 4.394 4.394 3.979 0.415 RESID 105 (Q): CA 59.020 59.020 58.702 0.318 RESID 105 (Q): CB 28.590 28.590 27.762 0.828 RESID 105 (Q): H 8.763 8.763 8.084 0.679 RESID 106 (V): N 118.643 118.643 119.895 -1.252 RESID 106 (V): HA 3.714 3.714 3.790 -0.076 RESID 106 (V): CA 66.408 66.408 66.238 0.170 RESID 106 (V): CB 31.697 31.697 31.332 0.365 RESID 106 (V): H 7.607 7.607 7.616 -0.009 RESID 107 (V): N 120.205 120.205 120.082 0.123 RESID 107 (V): HA 3.729 3.729 3.760 -0.031 RESID 107 (V): CA 66.373 66.373 65.754 0.619 RESID 107 (V): CB 31.318 31.318 31.572 -0.254 RESID 107 (V): H 7.329 7.329 7.410 -0.081 RESID 108 (L): N 123.706 123.706 118.790 4.916 RESID 108 (L): HA 4.023 4.023 4.315 -0.292 RESID 108 (L): CA 58.902 58.902 57.900 1.002 RESID 108 (L): CB 41.975 41.975 41.529 0.446 RESID 108 (L): H 8.742 8.742 8.344 0.398 RESID 109 (Q): N 119.622 119.622 118.980 0.642 RESID 109 (Q): HA 3.981 3.981 4.142 -0.161 RESID 109 (Q): CA 59.066 59.066 58.821 0.245 RESID 109 (Q): CB 28.267 28.267 28.779 -0.512 RESID 109 (Q): H 8.456 8.456 7.964 0.492 RESID 110 (Q): N 117.492 117.492 117.353 0.139 RESID 110 (Q): HA 4.074 4.074 4.088 -0.014 RESID 110 (Q): CA 58.076 58.076 58.162 -0.086 RESID 110 (Q): CB 28.692 28.692 28.599 0.094 RESID 110 (Q): H 8.060 8.060 7.936 0.124 RESID 111 (T): N 112.944 112.944 113.833 -0.889 RESID 111 (T): HA 4.017 4.017 4.042 -0.025 RESID 111 (T): CA 65.020 65.020 64.748 0.272 RESID 111 (T): CB 69.543 69.543 69.602 -0.059 RESID 111 (T): H 7.934 7.934 7.434 0.500 RESID 112 (Y): N 118.273 118.273 117.295 0.978 RESID 112 (Y): HA 4.697 4.697 4.500 0.197 RESID 112 (Y): CA 58.420 58.420 58.361 0.059 RESID 112 (Y): CB 40.341 40.341 40.299 0.042 RESID 112 (Y): H 8.404 8.404 8.103 0.301 RESID 113 (G): N 109.593 109.593 105.293 4.300 RESID 113 (G): CA 46.009 46.009 45.099 0.909 RESID 113 (G): H 7.990 7.990 7.884 0.106 RESID 114 (S): N 113.965 113.965 115.388 -1.423 RESID 114 (S): HA 4.630 4.630 4.645 -0.015 RESID 114 (S): CA 57.356 57.356 57.249 0.107 RESID 114 (S): CB 64.543 64.543 63.910 0.633 RESID 114 (S): H 7.636 7.636 7.991 -0.355 RESID 115 (T): N 110.456 110.456 110.985 -0.529 RESID 115 (T): HA 4.406 4.406 4.601 -0.195 RESID 115 (T): CA 61.125 61.125 60.783 0.342 RESID 115 (T): CB 70.288 70.288 70.877 -0.589 RESID 115 (T): H 7.828 7.828 7.938 -0.110 RESID 116 (L): N 123.832 123.832 121.730 2.102 RESID 116 (L): HA 4.306 4.306 4.504 -0.198 RESID 116 (L): CA 54.883 54.883 54.205 0.678 RESID 116 (L): CB 42.795 42.795 43.148 -0.353 RESID 116 (L): H 8.741 8.741 8.473 0.268 RESID 117 (K): N 124.713 124.713 124.209 0.504 RESID 117 (K): HA 4.413 4.413 4.455 -0.042 RESID 117 (K): CA 55.551 55.551 55.611 -0.060 RESID 117 (K): CB 32.551 32.551 31.186 1.365 RESID 117 (K): H 8.479 8.479 8.674 -0.195 RESID 118 (V): N 122.419 122.419 122.534 -0.115 RESID 118 (V): HA 4.242 4.242 4.659 -0.417 RESID 118 (V): CA 61.955 61.955 61.278 0.677 RESID 118 (V): CB 32.837 32.837 31.373 1.464 RESID 118 (V): H 8.268 8.268 8.564 -0.296 N HA C CA CB H RESID 25 (P): ----- 0.288 ----- 0.363 1.318 ----- RESID 26 (N): -0.740 -0.323 ----- 0.519 1.816 0.977 RESID 27 (L): 0.170 -0.297 ----- -0.865 -0.049 -0.399 RESID 28 (A): -2.740 -0.290 ----- -0.212 1.867 0.192 RESID 29 (G): 0.698 ----- ----- 0.100 ----- -0.390 RESID 30 (A): 3.091 -0.438 ----- 1.316 -1.083 0.477 RESID 31 (V): -4.536 0.220 ----- -1.484 2.212 -0.152 RESID 32 (E): 3.099 -0.012 ----- -0.214 -1.427 1.024 RESID 33 (F): ----- 0.020 ----- -0.311 -1.009 ----- RESID 34 (S): -3.245 -0.051 ----- -0.436 -0.576 0.182 RESID 35 (D): 2.378 0.126 ----- -0.674 0.949 -1.446 RESID 36 (V): 3.738 -0.235 ----- 1.239 0.506 0.451 RESID 37 (K): 0.099 -0.111 ----- 1.006 0.778 0.562 RESID 38 (T): -0.695 -0.203 ----- 0.067 0.084 -0.074 RESID 39 (L): 2.030 -0.028 ----- 0.647 1.544 0.251 RESID 40 (L): -1.813 0.218 ----- 0.058 1.355 0.611 RESID 41 (K): -1.458 0.007 ----- -0.029 -0.943 0.028 RESID 42 (E): 5.069 -0.327 ----- 1.718 0.220 0.510 RESID 43 (W): 1.618 -1.454 ----- -1.733 -0.838 0.264 RESID 44 (I): -0.993 -0.922 ----- 1.352 0.446 0.079 RESID 45 (T): -6.932 -0.202 ----- -0.105 0.930 0.004 RESID 46 (T): -6.003 0.304 ----- -1.643 1.754 -0.757 RESID 47 (I): 3.357 0.126 ----- -2.010 -4.327 0.135 RESID 48 (S): -0.965 -0.258 ----- 0.357 -0.788 -0.379 RESID 49 (D): -1.549 0.026 ----- -0.601 0.400 -0.722 RESID 50 (P): ----- -0.286 ----- -0.765 -0.694 ----- RESID 51 (M): 1.036 -0.056 ----- 0.712 0.009 1.075 RESID 52 (E): ----- 0.140 ----- -0.200 0.735 ----- RESID 53 (E): -1.986 -0.097 ----- 0.611 0.923 1.109 RESID 54 (D): -1.870 0.648 ----- 0.798 1.883 -1.108 RESID 55 (I): 2.484 -0.108 ----- 1.837 -0.178 -0.046 RESID 56 (L): -4.015 0.018 ----- -0.492 -0.627 0.312 RESID 57 (Q): 2.532 0.035 ----- 1.487 -0.307 -0.271 RESID 58 (V): 3.536 -0.205 ----- 2.561 0.277 -0.136 RESID 59 (V): -0.446 -0.180 ----- 1.178 0.215 0.650 RESID 60 (R): 3.026 -0.010 ----- 0.006 0.186 0.644 RESID 61 (Y): -0.807 0.250 ----- -0.880 -0.222 0.385 RESID 62 (C): -2.389 -0.231 ----- 0.136 -0.373 -0.406 RESID 63 (T): 0.314 -0.143 ----- 0.634 -0.401 0.242 RESID 64 (D): 4.724 -0.138 ----- 0.947 -0.816 1.364 RESID 65 (L): -1.234 -0.067 ----- 0.375 -0.143 0.554 RESID 66 (I): 0.224 -0.472 ----- 0.495 -0.161 0.191 RESID 67 (E): 5.063 -0.110 ----- 0.981 0.057 0.828 RESID 68 (E): -0.641 0.034 ----- -0.859 -0.509 -0.542 RESID 69 (K): 1.539 -0.466 ----- 0.571 0.432 0.217 RESID 70 (D): 3.990 0.153 ----- -2.076 -2.234 -0.056 RESID 71 (L): -0.708 0.064 ----- -1.270 -1.053 -0.674 RESID 72 (E): 1.507 0.184 ----- -0.161 0.003 -0.041 RESID 73 (K): 1.242 -0.244 ----- 1.085 0.059 -0.171 RESID 74 (L): -6.013 -0.163 ----- -0.775 -0.303 0.052 RESID 75 (D): -1.028 -0.185 ----- 0.492 1.649 -0.157 RESID 76 (L): -3.616 -0.272 ----- 0.302 -0.194 0.170 RESID 77 (V): 1.591 0.056 ----- 1.032 0.956 0.092 RESID 78 (I): 1.465 0.018 ----- -0.777 -1.367 -0.214 RESID 79 (K): -1.228 -0.122 ----- 1.443 0.946 0.402 RESID 80 (Y): -0.116 0.037 ----- 0.718 -0.398 0.454 RESID 81 (M): -1.442 -0.448 ----- 1.749 0.922 -0.041 RESID 82 (K): 0.653 -0.667 ----- 1.415 1.790 0.178 RESID 83 (R): -2.926 -0.194 ----- -0.027 -0.042 -0.209 RESID 84 (L): -4.206 -0.108 ----- -0.161 1.138 0.209 RESID 85 (M): 0.175 0.083 ----- 1.022 0.061 0.818 RESID 86 (Q): -0.189 0.270 ----- -0.648 -1.729 0.007 RESID 87 (Q): 0.422 0.028 ----- -0.041 0.440 -0.254 RESID 88 (S): -2.970 0.177 ----- -1.103 -0.084 -0.081 RESID 89 (V): 1.951 -0.017 ----- -0.600 -0.472 -0.392 RESID 90 (E): 0.176 -0.058 ----- -0.200 -0.279 0.222 RESID 91 (S): ----- 0.245 ----- -1.253 0.624 ----- RESID 92 (V): ----- 0.258 ----- -0.426 -0.455 ----- RESID 93 (W): 2.603 0.185 ----- -1.121 0.587 0.138 RESID 94 (N): 1.357 -0.065 ----- 0.558 0.144 -0.201 RESID 95 (M): -1.130 -0.036 ----- -0.268 -0.057 0.173 RESID 96 (A): -0.153 0.145 ----- 0.020 -0.802 0.127 RESID 97 (F): -1.062 -0.146 ----- 2.519 -0.934 0.311 RESID 98 (D): -1.503 0.168 ----- 0.865 -0.365 0.106 RESID 99 (F): -1.426 0.154 ----- -0.480 0.452 -0.256 RESID 100 (I): 3.595 -0.028 ----- 0.609 0.729 0.815 RESID 101 (L): -0.962 -0.066 ----- -0.155 -0.499 1.159 RESID 102 (D): -0.416 -0.102 ----- 0.703 0.275 0.005 RESID 103 (N): -1.007 -0.497 ----- 2.227 -0.588 0.088 RESID 104 (V): -1.930 -0.330 ----- 0.127 0.446 -0.307 RESID 105 (Q): 0.574 0.415 ----- 0.318 0.828 0.679 RESID 106 (V): -1.252 -0.076 ----- 0.170 0.365 -0.009 RESID 107 (V): 0.123 -0.031 ----- 0.619 -0.254 -0.081 RESID 108 (L): 4.916 -0.292 ----- 1.002 0.446 0.398 RESID 109 (Q): 0.642 -0.161 ----- 0.245 -0.512 0.492 RESID 110 (Q): 0.139 -0.014 ----- -0.086 0.094 0.124 RESID 111 (T): -0.889 -0.025 ----- 0.272 -0.059 0.500 RESID 112 (Y): 0.978 0.197 ----- 0.059 0.042 0.301 RESID 113 (G): 4.300 ----- ----- 0.909 ----- 0.106 RESID 114 (S): -1.423 -0.015 ----- 0.107 0.633 -0.355 RESID 115 (T): -0.529 -0.195 ----- 0.342 -0.589 -0.110 RESID 116 (L): 2.102 -0.198 ----- 0.678 -0.353 0.268 RESID 117 (K): 0.504 -0.042 ----- -0.060 1.365 -0.195 RESID 118 (V): -0.115 -0.417 ----- 0.677 1.464 -0.296 DATA CS_STAT_INFO N RMS: 2.465 ppm Count: 89 Average Difference: -0.011 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 97 Average Difference: 0.070 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 95 Average Difference: -0.206 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 93 Average Difference: -0.083 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 89 Average Difference: -0.117 +/- 0.482 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 124.431 -1.123 RESID 24 (A): HA 4.544 4.544 4.636 -0.092 RESID 24 (A): CA 50.311 50.311 49.964 0.347 RESID 24 (A): CB 18.597 18.597 19.095 -0.498 RESID 24 (A): H 7.820 7.820 8.023 -0.203 RESID 25 (P): HA 4.638 4.638 4.366 0.272 RESID 25 (P): CA 63.251 63.251 62.951 0.300 RESID 25 (P): CB 31.862 31.862 30.408 1.454 RESID 26 (N): N 120.016 120.016 119.991 0.025 RESID 26 (N): HA 5.227 5.227 5.503 -0.276 RESID 26 (N): CA 52.623 52.623 52.034 0.589 RESID 26 (N): CB 44.139 44.139 42.370 1.769 RESID 26 (N): H 9.079 9.079 8.060 1.019 RESID 27 (L): N 123.375 123.375 122.738 0.637 RESID 27 (L): HA 4.237 4.237 4.471 -0.234 RESID 27 (L): CA 52.303 52.303 53.273 -0.970 RESID 27 (L): CB 42.817 42.817 42.736 0.081 RESID 27 (L): H 8.098 8.098 8.388 -0.290 RESID 28 (A): N 126.889 126.889 129.531 -2.642 RESID 28 (A): HA 3.674 3.674 3.966 -0.292 RESID 28 (A): CA 52.381 52.381 52.602 -0.221 RESID 28 (A): CB 18.929 18.929 17.062 1.867 RESID 28 (A): H 9.215 9.215 9.024 0.191 RESID 29 (G): N 102.532 102.532 101.720 0.812 RESID 29 (G): CA 44.838 44.838 44.725 0.113 RESID 29 (G): H 7.943 7.943 8.332 -0.389 RESID 30 (A): N 125.002 125.002 121.923 3.079 RESID 30 (A): HA 4.251 4.251 4.689 -0.438 RESID 30 (A): CA 52.148 52.148 50.752 1.396 RESID 30 (A): CB 19.434 19.434 20.261 -0.827 RESID 30 (A): H 8.040 8.040 7.571 0.469 RESID 31 (V): N 119.492 119.492 124.586 -5.094 RESID 31 (V): HA 4.268 4.268 3.989 0.279 RESID 31 (V): CA 62.397 62.397 64.051 -1.654 RESID 31 (V): CB 34.958 34.958 32.485 2.473 RESID 31 (V): H 8.415 8.415 8.598 -0.183 RESID 32 (E): N 122.142 122.142 118.935 3.207 RESID 32 (E): HA 4.274 4.274 4.289 -0.015 RESID 32 (E): CA 56.196 56.196 56.178 0.017 RESID 32 (E): CB 29.339 29.339 30.740 -1.401 RESID 32 (E): H 8.757 8.757 7.722 1.035 RESID 33 (F): HA 4.255 4.255 4.254 0.001 RESID 33 (F): CA 61.336 61.336 61.699 -0.363 RESID 33 (F): CB 38.644 38.644 39.621 -0.977 RESID 34 (S): N 112.028 112.028 114.643 -2.615 RESID 34 (S): HA 3.652 3.652 3.720 -0.068 RESID 34 (S): CA 61.642 61.642 61.717 -0.075 RESID 34 (S): CB 61.807 61.807 62.334 -0.527 RESID 34 (S): H 8.902 8.902 8.658 0.244 RESID 35 (D): N 121.321 121.321 120.155 1.166 RESID 35 (D): HA 4.498 4.498 4.450 0.048 RESID 35 (D): CA 56.560 56.560 56.767 -0.207 RESID 35 (D): CB 41.227 41.227 40.277 0.950 RESID 35 (D): H 6.930 6.930 8.531 -1.601 RESID 36 (V): N 123.532 123.532 119.944 3.588 RESID 36 (V): HA 3.248 3.248 3.467 -0.219 RESID 36 (V): CA 67.358 67.358 66.596 0.762 RESID 36 (V): CB 32.092 32.092 31.832 0.260 RESID 36 (V): H 8.014 8.014 7.463 0.551 RESID 37 (K): N 118.036 118.036 117.945 0.091 RESID 37 (K): HA 3.467 3.467 3.550 -0.083 RESID 37 (K): CA 60.249 60.249 59.261 0.987 RESID 37 (K): CB 31.309 31.309 30.436 0.873 RESID 37 (K): H 8.384 8.384 7.882 0.502 RESID 38 (T): N 115.765 115.765 116.529 -0.764 RESID 38 (T): HA 3.872 3.872 4.069 -0.197 RESID 38 (T): CA 66.652 66.652 66.787 -0.135 RESID 38 (T): CB 68.664 68.664 68.525 0.139 RESID 38 (T): H 7.344 7.344 7.399 -0.055 RESID 39 (L): N 123.362 123.362 121.394 1.968 RESID 39 (L): HA 4.347 4.347 4.352 -0.005 RESID 39 (L): CA 58.257 58.257 57.604 0.653 RESID 39 (L): CB 43.306 43.306 41.703 1.603 RESID 39 (L): H 7.701 7.701 7.310 0.391 RESID 40 (L): N 118.128 118.128 119.815 -1.687 RESID 40 (L): HA 4.375 4.375 4.122 0.253 RESID 40 (L): CA 58.311 58.311 58.274 0.037 RESID 40 (L): CB 42.788 42.788 41.405 1.383 RESID 40 (L): H 8.434 8.434 7.859 0.575 RESID 41 (K): N 117.838 117.838 119.276 -1.438 RESID 41 (K): HA 3.862 3.862 3.848 0.014 RESID 41 (K): CA 59.896 59.896 59.895 0.001 RESID 41 (K): CB 31.696 31.696 32.622 -0.926 RESID 41 (K): H 8.571 8.571 8.415 0.156 RESID 42 (E): N 122.248 122.248 117.030 5.218 RESID 42 (E): HA 3.891 3.891 4.219 -0.328 RESID 42 (E): CA 59.946 59.946 58.222 1.724 RESID 42 (E): CB 29.603 29.603 29.393 0.210 RESID 42 (E): H 8.276 8.276 7.754 0.522 RESID 43 (W): N 123.115 123.115 121.849 1.266 RESID 43 (W): HA 3.025 3.025 4.462 -1.437 RESID 43 (W): CA 58.805 58.805 60.616 -1.811 RESID 43 (W): CB 28.652 28.652 29.422 -0.770 RESID 43 (W): H 8.318 8.318 8.051 0.267 RESID 44 (I): N 112.941 112.941 113.918 -0.977 RESID 44 (I): HA 2.539 2.539 3.442 -0.903 RESID 44 (I): CA 62.441 62.441 60.989 1.452 RESID 44 (I): CB 38.393 38.393 37.925 0.468 RESID 44 (I): H 7.567 7.567 7.430 0.137 RESID 45 (T): N 106.451 106.451 111.142 -4.691 RESID 45 (T): HA 4.080 4.080 4.236 -0.156 RESID 45 (T): CA 63.681 63.681 64.640 -0.959 RESID 45 (T): CB 70.147 70.147 69.564 0.583 RESID 45 (T): H 7.653 7.653 7.527 0.126 RESID 46 (T): N 110.600 110.600 116.435 -5.835 RESID 46 (T): HA 4.557 4.557 4.177 0.380 RESID 46 (T): CA 62.972 62.972 65.375 -2.403 RESID 46 (T): CB 71.039 71.039 69.365 1.674 RESID 46 (T): H 7.502 7.502 8.144 -0.642 RESID 47 (I): N 124.370 124.370 121.130 3.240 RESID 47 (I): HA 4.473 4.473 4.356 0.117 RESID 47 (I): CA 58.603 58.603 60.318 -1.715 RESID 47 (I): CB 36.501 36.501 40.496 -3.995 RESID 47 (I): H 7.533 7.533 7.369 0.164 RESID 48 (S): N 119.846 119.846 121.839 -1.993 RESID 48 (S): HA 4.498 4.498 4.633 -0.135 RESID 48 (S): CA 59.280 59.280 58.829 0.451 RESID 48 (S): CB 63.813 63.813 64.322 -0.509 RESID 48 (S): H 8.423 8.423 8.712 -0.289 RESID 49 (D): N 119.475 119.475 121.249 -1.774 RESID 49 (D): HA 4.799 4.799 4.763 0.036 RESID 49 (D): CA 50.804 50.804 50.892 -0.088 RESID 49 (D): CB 41.481 41.481 41.373 0.108 RESID 49 (D): H 7.298 7.298 7.873 -0.575 RESID 50 (P): HA 4.168 4.168 4.498 -0.330 RESID 50 (P): CA 61.912 61.912 62.596 -0.684 RESID 50 (P): CB 31.747 31.747 32.923 -1.176 RESID 51 (M): N 121.983 121.983 120.660 1.323 RESID 51 (M): HA 4.492 4.492 4.602 -0.110 RESID 51 (M): CA 55.165 55.165 54.117 1.048 RESID 51 (M): CB 33.974 33.974 35.403 -1.429 RESID 51 (M): H 9.258 9.258 8.258 1.000 RESID 52 (E): HA 3.832 3.832 3.684 0.148 RESID 52 (E): CA 60.499 60.499 60.126 0.373 RESID 52 (E): CB 29.723 29.723 29.628 0.095 RESID 53 (E): N 116.755 116.755 119.402 -2.647 RESID 53 (E): HA 4.065 4.065 4.150 -0.085 RESID 53 (E): CA 60.171 60.171 59.481 0.690 RESID 53 (E): CB 29.644 29.644 28.827 0.817 RESID 53 (E): H 9.834 9.834 8.589 1.245 RESID 54 (D): N 117.972 117.972 118.260 -0.288 RESID 54 (D): HA 4.998 4.998 4.333 0.665 RESID 54 (D): CA 58.061 58.061 57.566 0.495 RESID 54 (D): CB 42.266 42.266 40.688 1.578 RESID 54 (D): H 7.348 7.348 8.382 -1.034 RESID 55 (I): N 122.004 122.004 119.764 2.240 RESID 55 (I): HA 3.935 3.935 4.056 -0.121 RESID 55 (I): CA 66.531 66.531 64.607 1.924 RESID 55 (I): CB 38.139 38.139 38.145 -0.006 RESID 55 (I): H 8.081 8.081 8.175 -0.094 RESID 56 (L): N 117.547 117.547 120.790 -3.243 RESID 56 (L): HA 4.150 4.150 4.169 -0.019 RESID 56 (L): CA 57.935 57.935 58.256 -0.321 RESID 56 (L): CB 40.977 40.977 41.657 -0.680 RESID 56 (L): H 8.770 8.770 8.012 0.758 RESID 57 (Q): N 119.917 119.917 116.969 2.948 RESID 57 (Q): HA 4.066 4.066 4.021 0.045 RESID 57 (Q): CA 60.371 60.371 58.870 1.501 RESID 57 (Q): CB 27.940 27.940 28.320 -0.380 RESID 57 (Q): H 7.734 7.734 8.055 -0.321 RESID 58 (V): N 122.347 122.347 118.614 3.733 RESID 58 (V): HA 3.615 3.615 3.819 -0.204 RESID 58 (V): CA 67.230 67.230 64.705 2.525 RESID 58 (V): CB 31.272 31.272 31.004 0.268 RESID 58 (V): H 7.727 7.727 7.452 0.275 RESID 59 (V): N 121.131 121.131 121.390 -0.259 RESID 59 (V): HA 3.406 3.406 3.594 -0.188 RESID 59 (V): CA 68.048 68.048 66.879 1.169 RESID 59 (V): CB 31.542 31.542 31.357 0.185 RESID 59 (V): H 8.341 8.341 7.650 0.691 RESID 60 (R): N 120.942 120.942 118.122 2.820 RESID 60 (R): HA 4.115 4.115 4.136 -0.021 RESID 60 (R): CA 58.413 58.413 58.440 -0.027 RESID 60 (R): CB 29.741 29.741 29.551 0.190 RESID 60 (R): H 8.457 8.457 7.876 0.581 RESID 61 (Y): N 120.718 120.718 121.713 -0.995 RESID 61 (Y): HA 4.566 4.566 4.310 0.256 RESID 61 (Y): CA 60.754 60.754 61.683 -0.929 RESID 61 (Y): CB 38.353 38.353 38.721 -0.368 RESID 61 (Y): H 7.833 7.833 7.505 0.328 RESID 62 (C): N 114.924 114.924 117.547 -2.623 RESID 62 (C): HA 3.673 3.673 3.995 -0.322 RESID 62 (C): CA 64.281 64.281 62.391 1.890 RESID 62 (C): CB 27.717 27.717 27.091 0.626 RESID 62 (C): H 8.079 8.079 8.491 -0.412 RESID 63 (T): N 114.103 114.103 113.489 0.614 RESID 63 (T): HA 3.852 3.852 3.999 -0.147 RESID 63 (T): CA 66.871 66.871 66.341 0.530 RESID 63 (T): CB 67.762 67.762 68.186 -0.424 RESID 63 (T): H 8.721 8.721 8.479 0.242 RESID 64 (D): N 126.664 126.664 122.061 4.603 RESID 64 (D): HA 4.421 4.421 4.544 -0.123 RESID 64 (D): CA 57.784 57.784 57.084 0.700 RESID 64 (D): CB 39.241 39.241 40.148 -0.907 RESID 64 (D): H 8.771 8.771 7.439 1.332 RESID 65 (L): N 119.722 119.722 120.884 -1.162 RESID 65 (L): HA 3.872 3.872 3.943 -0.071 RESID 65 (L): CA 58.251 58.251 57.871 0.380 RESID 65 (L): CB 41.490 41.490 41.612 -0.122 RESID 65 (L): H 7.850 7.850 7.244 0.606 RESID 66 (I): N 119.189 119.189 119.228 -0.039 RESID 66 (I): HA 3.398 3.398 3.834 -0.436 RESID 66 (I): CA 66.198 66.198 65.838 0.360 RESID 66 (I): CB 37.730 37.730 38.019 -0.289 RESID 66 (I): H 7.636 7.636 7.418 0.218 RESID 67 (E): N 123.166 123.166 118.232 4.934 RESID 67 (E): HA 3.995 3.995 4.058 -0.063 RESID 67 (E): CA 59.595 59.595 58.624 0.971 RESID 67 (E): CB 29.183 29.183 29.391 -0.208 RESID 67 (E): H 8.512 8.512 7.861 0.651 RESID 68 (E): N 116.524 116.524 117.110 -0.586 RESID 68 (E): HA 4.295 4.295 4.277 0.018 RESID 68 (E): CA 55.778 55.778 56.625 -0.847 RESID 68 (E): CB 29.535 29.535 29.964 -0.429 RESID 68 (E): H 7.633 7.633 8.111 -0.478 RESID 69 (K): N 116.625 116.625 115.302 1.323 RESID 69 (K): HA 3.645 3.645 4.101 -0.456 RESID 69 (K): CA 57.369 57.369 56.992 0.377 RESID 69 (K): CB 29.800 29.800 29.402 0.398 RESID 69 (K): H 8.066 8.066 7.841 0.225 RESID 70 (D): N 122.727 122.727 118.408 4.319 RESID 70 (D): HA 5.040 5.040 4.890 0.150 RESID 70 (D): CA 51.396 51.396 53.338 -1.942 RESID 70 (D): CB 38.761 38.761 41.194 -2.433 RESID 70 (D): H 8.483 8.483 8.518 -0.035 RESID 71 (L): N 119.712 119.712 120.297 -0.585 RESID 71 (L): HA 3.881 3.881 3.820 0.061 RESID 71 (L): CA 56.512 56.512 57.796 -1.284 RESID 71 (L): CB 40.247 40.247 41.246 -0.999 RESID 71 (L): H 7.515 7.515 8.243 -0.728 RESID 72 (E): N 121.320 121.320 119.991 1.329 RESID 72 (E): HA 4.048 4.048 3.872 0.176 RESID 72 (E): CA 59.506 59.506 59.504 0.002 RESID 72 (E): CB 29.319 29.319 29.288 0.031 RESID 72 (E): H 8.561 8.561 8.612 -0.051 RESID 73 (K): N 119.338 119.338 118.077 1.261 RESID 73 (K): HA 3.737 3.737 4.012 -0.275 RESID 73 (K): CA 59.508 59.508 58.385 1.123 RESID 73 (K): CB 32.369 32.369 32.319 0.050 RESID 73 (K): H 7.448 7.448 7.626 -0.178 RESID 74 (L): N 117.830 117.830 123.925 -6.095 RESID 74 (L): HA 3.880 3.880 4.045 -0.165 RESID 74 (L): CA 57.942 57.942 58.765 -0.823 RESID 74 (L): CB 41.496 41.496 41.836 -0.340 RESID 74 (L): H 7.516 7.516 7.474 0.042 RESID 75 (D): N 117.736 117.736 118.714 -0.978 RESID 75 (D): HA 4.242 4.242 4.422 -0.180 RESID 75 (D): CA 57.852 57.852 57.379 0.473 RESID 75 (D): CB 42.323 42.323 40.665 1.658 RESID 75 (D): H 7.828 7.828 7.989 -0.161 RESID 76 (L): N 116.254 116.254 119.864 -3.610 RESID 76 (L): HA 3.910 3.910 4.162 -0.252 RESID 76 (L): CA 57.957 57.957 57.662 0.295 RESID 76 (L): CB 41.827 41.827 42.008 -0.181 RESID 76 (L): H 7.454 7.454 7.291 0.163 RESID 77 (V): N 120.653 120.653 118.993 1.660 RESID 77 (V): HA 3.964 3.964 3.928 0.036 RESID 77 (V): CA 66.879 66.879 65.791 1.088 RESID 77 (V): CB 32.019 32.019 31.063 0.956 RESID 77 (V): H 8.626 8.626 8.513 0.113 RESID 78 (I): N 122.189 122.189 120.898 1.291 RESID 78 (I): HA 3.986 3.986 3.971 0.015 RESID 78 (I): CA 63.840 63.840 64.659 -0.819 RESID 78 (I): CB 35.672 35.672 37.055 -1.383 RESID 78 (I): H 8.755 8.755 8.979 -0.224 RESID 79 (K): N 119.030 119.030 120.206 -1.176 RESID 79 (K): HA 3.881 3.881 4.006 -0.125 RESID 79 (K): CA 60.438 60.438 58.951 1.487 RESID 79 (K): CB 32.622 32.622 31.651 0.971 RESID 79 (K): H 8.413 8.413 7.997 0.416 RESID 80 (Y): N 121.226 121.226 121.350 -0.124 RESID 80 (Y): HA 4.308 4.308 4.273 0.035 RESID 80 (Y): CA 62.004 62.004 61.290 0.714 RESID 80 (Y): CB 39.011 39.011 39.438 -0.427 RESID 80 (Y): H 8.205 8.205 7.722 0.483 RESID 81 (M): N 116.428 116.428 117.840 -1.412 RESID 81 (M): HA 3.711 3.711 4.144 -0.433 RESID 81 (M): CA 60.733 60.733 58.977 1.756 RESID 81 (M): CB 33.894 33.894 32.966 0.928 RESID 81 (M): H 8.578 8.578 8.607 -0.029 RESID 82 (K): N 119.778 119.778 119.017 0.761 RESID 82 (K): HA 2.693 2.693 3.323 -0.630 RESID 82 (K): CA 59.983 59.983 58.550 1.433 RESID 82 (K): CB 32.791 32.791 31.009 1.782 RESID 82 (K): H 8.594 8.594 8.413 0.181 RESID 83 (R): N 116.474 116.474 119.394 -2.920 RESID 83 (R): HA 3.854 3.854 4.046 -0.192 RESID 83 (R): CA 58.481 58.481 58.472 0.009 RESID 83 (R): CB 29.602 29.602 29.677 -0.075 RESID 83 (R): H 7.145 7.145 7.336 -0.191 RESID 84 (L): N 116.576 116.576 120.830 -4.254 RESID 84 (L): HA 3.828 3.828 3.897 -0.069 RESID 84 (L): CA 56.934 56.934 57.031 -0.097 RESID 84 (L): CB 43.039 43.039 41.942 1.097 RESID 84 (L): H 7.284 7.284 7.050 0.234 RESID 85 (M): N 115.841 115.841 115.490 0.351 RESID 85 (M): HA 3.756 3.756 3.596 0.160 RESID 85 (M): CA 59.260 59.260 58.998 0.262 RESID 85 (M): CB 32.487 32.487 32.116 0.371 RESID 85 (M): H 8.683 8.683 7.841 0.842 RESID 86 (Q): N 114.640 114.640 115.770 -1.130 RESID 86 (Q): HA 4.361 4.361 4.119 0.242 RESID 86 (Q): CA 56.857 56.857 58.048 -1.191 RESID 86 (Q): CB 27.630 27.630 29.121 -1.491 RESID 86 (Q): H 7.513 7.513 7.448 0.065 RESID 87 (Q): N 117.352 117.352 116.914 0.438 RESID 87 (Q): HA 4.222 4.222 4.314 -0.092 RESID 87 (Q): CA 56.334 56.334 55.659 0.675 RESID 87 (Q): CB 29.139 29.139 29.075 0.064 RESID 87 (Q): H 7.277 7.277 7.416 -0.139 RESID 88 (S): N 113.778 113.778 116.786 -3.008 RESID 88 (S): HA 4.431 4.431 4.366 0.065 RESID 88 (S): CA 58.372 58.372 58.569 -0.197 RESID 88 (S): CB 63.525 63.525 64.287 -0.762 RESID 88 (S): H 7.482 7.482 7.429 0.053 RESID 89 (V): N 120.934 120.934 118.466 2.468 RESID 89 (V): HA 4.163 4.163 4.220 -0.057 RESID 89 (V): CA 62.661 62.661 63.443 -0.782 RESID 89 (V): CB 31.972 31.972 32.583 -0.611 RESID 89 (V): H 8.188 8.188 8.509 -0.321 RESID 90 (E): N 120.714 120.714 120.766 -0.052 RESID 90 (E): HA 4.441 4.441 4.511 -0.070 RESID 90 (E): CA 55.945 55.945 55.547 0.398 RESID 90 (E): CB 29.607 29.607 29.899 -0.292 RESID 90 (E): H 8.411 8.411 8.151 0.260 RESID 91 (S): HA 4.451 4.451 4.437 0.014 RESID 91 (S): CA 59.681 59.681 61.439 -1.758 RESID 91 (S): CB 63.893 63.893 63.103 0.790 RESID 92 (V): HA 4.012 4.012 3.701 0.311 RESID 92 (V): CA 64.738 64.738 65.441 -0.703 RESID 92 (V): CB 31.013 31.013 31.322 -0.309 RESID 93 (W): N 121.614 121.614 119.207 2.407 RESID 93 (W): HA 4.499 4.499 4.271 0.228 RESID 93 (W): CA 59.676 59.676 60.863 -1.187 RESID 93 (W): CB 29.857 29.857 29.248 0.609 RESID 93 (W): H 7.551 7.551 8.084 -0.533 RESID 94 (N): N 119.013 119.013 116.989 2.024 RESID 94 (N): HA 4.395 4.395 4.412 -0.017 RESID 94 (N): CA 57.238 57.238 56.567 0.671 RESID 94 (N): CB 38.747 38.747 38.263 0.484 RESID 94 (N): H 7.794 7.794 8.087 -0.293 RESID 95 (M): N 117.158 117.158 118.383 -1.225 RESID 95 (M): HA 4.346 4.346 4.351 -0.005 RESID 95 (M): CA 58.445 58.445 58.488 -0.043 RESID 95 (M): CB 32.436 32.436 32.443 -0.007 RESID 95 (M): H 7.751 7.751 7.532 0.219 RESID 96 (A): N 123.406 123.406 123.307 0.099 RESID 96 (A): HA 4.207 4.207 4.147 0.060 RESID 96 (A): CA 55.445 55.445 55.292 0.153 RESID 96 (A): CB 17.505 17.505 18.138 -0.633 RESID 96 (A): H 7.920 7.920 7.792 0.128 RESID 97 (F): N 117.830 117.830 119.397 -1.567 RESID 97 (F): HA 4.204 4.204 4.351 -0.147 RESID 97 (F): CA 62.853 62.853 60.368 2.485 RESID 97 (F): CB 38.147 38.147 39.055 -0.908 RESID 97 (F): H 8.431 8.431 8.107 0.324 RESID 98 (D): N 118.570 118.570 119.926 -1.356 RESID 98 (D): HA 4.248 4.248 4.044 0.204 RESID 98 (D): CA 57.702 57.702 56.893 0.809 RESID 98 (D): CB 40.400 40.400 40.581 -0.181 RESID 98 (D): H 7.805 7.805 7.840 -0.035 RESID 99 (F): N 119.874 119.874 120.535 -0.661 RESID 99 (F): HA 4.294 4.294 4.137 0.157 RESID 99 (F): CA 61.183 61.183 61.518 -0.335 RESID 99 (F): CB 39.482 39.482 39.227 0.255 RESID 99 (F): H 7.920 7.920 8.048 -0.128 RESID 100 (I): N 122.589 122.589 119.456 3.133 RESID 100 (I): HA 3.403 3.403 3.429 -0.026 RESID 100 (I): CA 66.097 66.097 65.659 0.438 RESID 100 (I): CB 38.692 38.692 37.987 0.705 RESID 100 (I): H 8.573 8.573 7.635 0.938 RESID 101 (L): N 119.531 119.531 120.277 -0.746 RESID 101 (L): HA 3.714 3.714 3.720 -0.006 RESID 101 (L): CA 57.998 57.998 58.249 -0.251 RESID 101 (L): CB 40.707 40.707 41.145 -0.438 RESID 101 (L): H 8.716 8.716 7.687 1.029 RESID 102 (D): N 118.371 118.371 117.976 0.395 RESID 102 (D): HA 4.251 4.251 4.315 -0.064 RESID 102 (D): CA 57.493 57.493 56.800 0.693 RESID 102 (D): CB 40.779 40.779 40.743 0.036 RESID 102 (D): H 8.343 8.343 8.456 -0.113 RESID 103 (N): N 115.409 115.409 116.590 -1.181 RESID 103 (N): HA 4.133 4.133 4.644 -0.511 RESID 103 (N): CA 57.079 57.079 54.930 2.149 RESID 103 (N): CB 39.990 39.990 40.617 -0.627 RESID 103 (N): H 7.393 7.393 7.455 -0.062 RESID 104 (V): N 119.972 119.972 121.929 -1.957 RESID 104 (V): HA 3.417 3.417 3.742 -0.325 RESID 104 (V): CA 66.949 66.949 66.890 0.059 RESID 104 (V): CB 31.822 31.822 31.358 0.465 RESID 104 (V): H 8.299 8.299 8.665 -0.366 RESID 105 (Q): N 118.449 118.449 118.069 0.380 RESID 105 (Q): HA 4.394 4.394 3.993 0.401 RESID 105 (Q): CA 59.020 59.020 58.800 0.220 RESID 105 (Q): CB 28.590 28.590 27.827 0.763 RESID 105 (Q): H 8.763 8.763 8.120 0.643 RESID 106 (V): N 118.643 118.643 119.888 -1.245 RESID 106 (V): HA 3.714 3.714 3.729 -0.015 RESID 106 (V): CA 66.408 66.408 66.261 0.147 RESID 106 (V): CB 31.697 31.697 31.777 -0.080 RESID 106 (V): H 7.607 7.607 7.553 0.054 RESID 107 (V): N 120.205 120.205 119.887 0.318 RESID 107 (V): HA 3.729 3.729 3.759 -0.030 RESID 107 (V): CA 66.373 66.373 65.630 0.743 RESID 107 (V): CB 31.318 31.318 31.790 -0.472 RESID 107 (V): H 7.329 7.329 7.396 -0.067 RESID 108 (L): N 123.706 123.706 118.817 4.889 RESID 108 (L): HA 4.023 4.023 4.274 -0.251 RESID 108 (L): CA 58.902 58.902 57.890 1.012 RESID 108 (L): CB 41.975 41.975 41.559 0.416 RESID 108 (L): H 8.742 8.742 8.419 0.323 RESID 109 (Q): N 119.622 119.622 118.985 0.637 RESID 109 (Q): HA 3.981 3.981 4.139 -0.158 RESID 109 (Q): CA 59.066 59.066 58.833 0.233 RESID 109 (Q): CB 28.267 28.267 28.763 -0.496 RESID 109 (Q): H 8.456 8.456 7.895 0.561 RESID 110 (Q): N 117.492 117.492 117.158 0.334 RESID 110 (Q): HA 4.074 4.074 4.082 -0.008 RESID 110 (Q): CA 58.076 58.076 58.215 -0.139 RESID 110 (Q): CB 28.692 28.692 28.605 0.087 RESID 110 (Q): H 8.060 8.060 7.835 0.225 RESID 111 (T): N 112.944 112.944 113.456 -0.512 RESID 111 (T): HA 4.017 4.017 4.051 -0.034 RESID 111 (T): CA 65.020 65.020 64.507 0.513 RESID 111 (T): CB 69.543 69.543 69.643 -0.100 RESID 111 (T): H 7.934 7.934 7.409 0.525 RESID 112 (Y): N 118.273 118.273 117.992 0.281 RESID 112 (Y): HA 4.697 4.697 4.591 0.106 RESID 112 (Y): CA 58.420 58.420 58.993 -0.573 RESID 112 (Y): CB 40.341 40.341 39.561 0.780 RESID 112 (Y): H 8.404 8.404 8.391 0.013 RESID 113 (G): N 109.593 109.593 105.417 4.176 RESID 113 (G): CA 46.009 46.009 45.098 0.911 RESID 113 (G): H 7.990 7.990 7.850 0.140 RESID 114 (S): N 113.965 113.965 115.154 -1.189 RESID 114 (S): HA 4.630 4.630 4.642 -0.012 RESID 114 (S): CA 57.356 57.356 56.973 0.383 RESID 114 (S): CB 64.543 64.543 63.837 0.706 RESID 114 (S): H 7.636 7.636 8.032 -0.396 RESID 115 (T): N 110.456 110.456 110.084 0.372 RESID 115 (T): HA 4.406 4.406 4.628 -0.222 RESID 115 (T): CA 61.125 61.125 60.469 0.656 RESID 115 (T): CB 70.288 70.288 71.045 -0.757 RESID 115 (T): H 7.828 7.828 7.926 -0.098 RESID 116 (L): N 123.832 123.832 121.431 2.401 RESID 116 (L): HA 4.306 4.306 4.545 -0.239 RESID 116 (L): CA 54.883 54.883 54.215 0.667 RESID 116 (L): CB 42.795 42.795 44.137 -1.342 RESID 116 (L): H 8.741 8.741 8.515 0.226 RESID 117 (K): N 124.713 124.713 124.668 0.045 RESID 117 (K): HA 4.413 4.413 4.457 -0.044 RESID 117 (K): CA 55.551 55.551 55.731 -0.180 RESID 117 (K): CB 32.551 32.551 31.927 0.623 RESID 117 (K): H 8.479 8.479 8.523 -0.044 RESID 118 (V): N 122.419 122.419 123.829 -1.410 RESID 118 (V): HA 4.242 4.242 4.672 -0.430 RESID 118 (V): CA 61.955 61.955 60.257 1.698 RESID 118 (V): CB 32.837 32.837 31.479 1.358 RESID 118 (V): H 8.268 8.268 8.494 -0.226 N HA C CA CB H RESID 25 (P): ----- 0.272 ----- 0.300 1.454 ----- RESID 26 (N): 0.025 -0.276 ----- 0.589 1.769 1.019 RESID 27 (L): 0.637 -0.234 ----- -0.970 0.081 -0.290 RESID 28 (A): -2.642 -0.292 ----- -0.221 1.867 0.191 RESID 29 (G): 0.812 ----- ----- 0.113 ----- -0.389 RESID 30 (A): 3.079 -0.438 ----- 1.396 -0.827 0.469 RESID 31 (V): -5.094 0.279 ----- -1.654 2.473 -0.183 RESID 32 (E): 3.207 -0.015 ----- 0.017 -1.401 1.035 RESID 33 (F): ----- 0.001 ----- -0.363 -0.977 ----- RESID 34 (S): -2.615 -0.068 ----- -0.075 -0.527 0.244 RESID 35 (D): 1.166 0.048 ----- -0.207 0.950 -1.601 RESID 36 (V): 3.588 -0.219 ----- 0.762 0.260 0.551 RESID 37 (K): 0.091 -0.083 ----- 0.987 0.873 0.502 RESID 38 (T): -0.764 -0.197 ----- -0.135 0.139 -0.055 RESID 39 (L): 1.968 -0.005 ----- 0.653 1.603 0.391 RESID 40 (L): -1.687 0.253 ----- 0.037 1.383 0.575 RESID 41 (K): -1.438 0.014 ----- 0.001 -0.926 0.156 RESID 42 (E): 5.218 -0.328 ----- 1.724 0.210 0.522 RESID 43 (W): 1.266 -1.437 ----- -1.811 -0.770 0.267 RESID 44 (I): -0.977 -0.903 ----- 1.452 0.468 0.137 RESID 45 (T): -4.691 -0.156 ----- -0.959 0.583 0.126 RESID 46 (T): -5.835 0.380 ----- -2.403 1.674 -0.642 RESID 47 (I): 3.240 0.117 ----- -1.715 -3.995 0.164 RESID 48 (S): -1.993 -0.135 ----- 0.451 -0.509 -0.289 RESID 49 (D): -1.774 0.036 ----- -0.088 0.108 -0.575 RESID 50 (P): ----- -0.330 ----- -0.684 -1.176 ----- RESID 51 (M): 1.323 -0.110 ----- 1.048 -1.429 1.000 RESID 52 (E): ----- 0.148 ----- 0.373 0.095 ----- RESID 53 (E): -2.647 -0.085 ----- 0.690 0.817 1.245 RESID 54 (D): -0.288 0.665 ----- 0.495 1.578 -1.034 RESID 55 (I): 2.240 -0.121 ----- 1.924 -0.006 -0.094 RESID 56 (L): -3.243 -0.019 ----- -0.321 -0.680 0.758 RESID 57 (Q): 2.948 0.045 ----- 1.501 -0.380 -0.321 RESID 58 (V): 3.733 -0.204 ----- 2.525 0.268 0.275 RESID 59 (V): -0.259 -0.188 ----- 1.169 0.185 0.691 RESID 60 (R): 2.820 -0.021 ----- -0.027 0.190 0.581 RESID 61 (Y): -0.995 0.256 ----- -0.929 -0.368 0.328 RESID 62 (C): -2.623 -0.322 ----- 1.890 0.626 -0.412 RESID 63 (T): 0.614 -0.147 ----- 0.530 -0.424 0.242 RESID 64 (D): 4.603 -0.123 ----- 0.700 -0.907 1.332 RESID 65 (L): -1.162 -0.071 ----- 0.380 -0.122 0.606 RESID 66 (I): -0.039 -0.436 ----- 0.360 -0.289 0.218 RESID 67 (E): 4.934 -0.063 ----- 0.971 -0.208 0.651 RESID 68 (E): -0.586 0.018 ----- -0.847 -0.429 -0.478 RESID 69 (K): 1.323 -0.456 ----- 0.377 0.398 0.225 RESID 70 (D): 4.319 0.150 ----- -1.942 -2.433 -0.035 RESID 71 (L): -0.585 0.061 ----- -1.284 -0.999 -0.728 RESID 72 (E): 1.329 0.176 ----- 0.002 0.031 -0.051 RESID 73 (K): 1.261 -0.275 ----- 1.123 0.050 -0.178 RESID 74 (L): -6.095 -0.165 ----- -0.823 -0.340 0.042 RESID 75 (D): -0.978 -0.180 ----- 0.473 1.658 -0.161 RESID 76 (L): -3.610 -0.252 ----- 0.295 -0.181 0.163 RESID 77 (V): 1.660 0.036 ----- 1.088 0.956 0.113 RESID 78 (I): 1.291 0.015 ----- -0.819 -1.383 -0.224 RESID 79 (K): -1.176 -0.125 ----- 1.487 0.971 0.416 RESID 80 (Y): -0.124 0.035 ----- 0.714 -0.427 0.483 RESID 81 (M): -1.412 -0.433 ----- 1.756 0.928 -0.029 RESID 82 (K): 0.761 -0.630 ----- 1.433 1.782 0.181 RESID 83 (R): -2.920 -0.192 ----- 0.009 -0.075 -0.191 RESID 84 (L): -4.254 -0.069 ----- -0.097 1.097 0.234 RESID 85 (M): 0.351 0.160 ----- 0.262 0.371 0.842 RESID 86 (Q): -1.130 0.242 ----- -1.191 -1.491 0.065 RESID 87 (Q): 0.438 -0.092 ----- 0.675 0.064 -0.139 RESID 88 (S): -3.008 0.065 ----- -0.197 -0.762 0.053 RESID 89 (V): 2.468 -0.057 ----- -0.782 -0.611 -0.321 RESID 90 (E): -0.052 -0.070 ----- 0.398 -0.292 0.260 RESID 91 (S): ----- 0.014 ----- -1.758 0.790 ----- RESID 92 (V): ----- 0.311 ----- -0.703 -0.309 ----- RESID 93 (W): 2.407 0.228 ----- -1.187 0.609 -0.533 RESID 94 (N): 2.024 -0.017 ----- 0.671 0.484 -0.293 RESID 95 (M): -1.225 -0.005 ----- -0.043 -0.007 0.219 RESID 96 (A): 0.099 0.060 ----- 0.153 -0.633 0.128 RESID 97 (F): -1.567 -0.147 ----- 2.485 -0.908 0.324 RESID 98 (D): -1.356 0.204 ----- 0.809 -0.181 -0.035 RESID 99 (F): -0.661 0.157 ----- -0.335 0.255 -0.128 RESID 100 (I): 3.133 -0.026 ----- 0.438 0.705 0.938 RESID 101 (L): -0.746 -0.006 ----- -0.251 -0.438 1.029 RESID 102 (D): 0.395 -0.064 ----- 0.693 0.036 -0.113 RESID 103 (N): -1.181 -0.511 ----- 2.149 -0.627 -0.062 RESID 104 (V): -1.957 -0.325 ----- 0.059 0.465 -0.366 RESID 105 (Q): 0.380 0.401 ----- 0.220 0.763 0.643 RESID 106 (V): -1.245 -0.015 ----- 0.147 -0.080 0.054 RESID 107 (V): 0.318 -0.030 ----- 0.743 -0.472 -0.067 RESID 108 (L): 4.889 -0.251 ----- 1.012 0.416 0.323 RESID 109 (Q): 0.637 -0.158 ----- 0.233 -0.496 0.561 RESID 110 (Q): 0.334 -0.008 ----- -0.139 0.087 0.225 RESID 111 (T): -0.512 -0.034 ----- 0.513 -0.100 0.525 RESID 112 (Y): 0.281 0.106 ----- -0.573 0.780 0.013 RESID 113 (G): 4.176 ----- ----- 0.911 ----- 0.140 RESID 114 (S): -1.189 -0.012 ----- 0.383 0.706 -0.396 RESID 115 (T): 0.372 -0.222 ----- 0.656 -0.757 -0.098 RESID 116 (L): 2.401 -0.239 ----- 0.667 -1.342 0.226 RESID 117 (K): 0.045 -0.044 ----- -0.180 0.623 -0.044 RESID 118 (V): -1.410 -0.430 ----- 1.698 1.358 -0.226 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 89 Average Difference: -0.042 +/- 2.411 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 97 Average Difference: 0.069 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 95 Average Difference: -0.236 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 0.978 ppm Count: 93 Average Difference: -0.041 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 89 Average Difference: -0.132 +/- 0.485 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 123.722 -0.414 RESID 24 (A): HA 4.544 4.544 4.859 -0.315 RESID 24 (A): CA 50.311 50.311 50.423 -0.112 RESID 24 (A): CB 18.597 18.597 19.538 -0.941 RESID 24 (A): H 7.820 7.820 8.239 -0.419 RESID 25 (P): HA 4.638 4.638 4.393 0.245 RESID 25 (P): CA 63.251 63.251 62.883 0.368 RESID 25 (P): CB 31.862 31.862 30.031 1.831 RESID 26 (N): N 120.016 120.016 118.980 1.036 RESID 26 (N): HA 5.227 5.227 5.476 -0.249 RESID 26 (N): CA 52.623 52.623 51.978 0.645 RESID 26 (N): CB 44.139 44.139 42.402 1.737 RESID 26 (N): H 9.079 9.079 8.131 0.948 RESID 27 (L): N 123.375 123.375 122.589 0.786 RESID 27 (L): HA 4.237 4.237 4.402 -0.165 RESID 27 (L): CA 52.303 52.303 53.338 -1.035 RESID 27 (L): CB 42.817 42.817 42.825 -0.008 RESID 27 (L): H 8.098 8.098 8.396 -0.298 RESID 28 (A): N 126.889 126.889 129.931 -3.042 RESID 28 (A): HA 3.674 3.674 3.921 -0.247 RESID 28 (A): CA 52.381 52.381 53.164 -0.783 RESID 28 (A): CB 18.929 18.929 17.372 1.557 RESID 28 (A): H 9.215 9.215 8.825 0.390 RESID 29 (G): N 102.532 102.532 102.137 0.395 RESID 29 (G): CA 44.838 44.838 44.667 0.171 RESID 29 (G): H 7.943 7.943 8.462 -0.519 RESID 30 (A): N 125.002 125.002 122.247 2.755 RESID 30 (A): HA 4.251 4.251 4.689 -0.438 RESID 30 (A): CA 52.148 52.148 50.632 1.516 RESID 30 (A): CB 19.434 19.434 20.245 -0.811 RESID 30 (A): H 8.040 8.040 7.680 0.360 RESID 31 (V): N 119.492 119.492 124.602 -5.110 RESID 31 (V): HA 4.268 4.268 4.090 0.178 RESID 31 (V): CA 62.397 62.397 63.948 -1.551 RESID 31 (V): CB 34.958 34.958 32.442 2.516 RESID 31 (V): H 8.415 8.415 8.586 -0.171 RESID 32 (E): N 122.142 122.142 118.856 3.286 RESID 32 (E): HA 4.274 4.274 4.319 -0.045 RESID 32 (E): CA 56.196 56.196 56.653 -0.457 RESID 32 (E): CB 29.339 29.339 30.523 -1.184 RESID 32 (E): H 8.757 8.757 7.970 0.787 RESID 33 (F): HA 4.255 4.255 4.244 0.011 RESID 33 (F): CA 61.336 61.336 61.922 -0.587 RESID 33 (F): CB 38.644 38.644 39.564 -0.920 RESID 34 (S): N 112.028 112.028 114.325 -2.297 RESID 34 (S): HA 3.652 3.652 3.675 -0.023 RESID 34 (S): CA 61.642 61.642 61.531 0.111 RESID 34 (S): CB 61.807 61.807 62.277 -0.470 RESID 34 (S): H 8.902 8.902 8.610 0.292 RESID 35 (D): N 121.321 121.321 119.925 1.396 RESID 35 (D): HA 4.498 4.498 4.429 0.069 RESID 35 (D): CA 56.560 56.560 56.746 -0.186 RESID 35 (D): CB 41.227 41.227 40.155 1.072 RESID 35 (D): H 6.930 6.930 8.413 -1.483 RESID 36 (V): N 123.532 123.532 119.747 3.785 RESID 36 (V): HA 3.248 3.248 3.564 -0.316 RESID 36 (V): CA 67.358 67.358 64.985 2.373 RESID 36 (V): CB 32.092 32.092 31.380 0.712 RESID 36 (V): H 8.014 8.014 7.531 0.483 RESID 37 (K): N 118.036 118.036 118.125 -0.089 RESID 37 (K): HA 3.467 3.467 3.569 -0.102 RESID 37 (K): CA 60.249 60.249 59.400 0.849 RESID 37 (K): CB 31.309 31.309 30.427 0.882 RESID 37 (K): H 8.384 8.384 7.789 0.595 RESID 38 (T): N 115.765 115.765 116.968 -1.203 RESID 38 (T): HA 3.872 3.872 4.046 -0.174 RESID 38 (T): CA 66.652 66.652 66.173 0.479 RESID 38 (T): CB 68.664 68.664 68.721 -0.057 RESID 38 (T): H 7.344 7.344 7.327 0.017 RESID 39 (L): N 123.362 123.362 121.572 1.790 RESID 39 (L): HA 4.347 4.347 4.332 0.015 RESID 39 (L): CA 58.257 58.257 57.665 0.592 RESID 39 (L): CB 43.306 43.306 41.712 1.594 RESID 39 (L): H 7.701 7.701 7.323 0.378 RESID 40 (L): N 118.128 118.128 119.887 -1.759 RESID 40 (L): HA 4.375 4.375 4.130 0.245 RESID 40 (L): CA 58.311 58.311 58.238 0.073 RESID 40 (L): CB 42.788 42.788 41.424 1.364 RESID 40 (L): H 8.434 8.434 7.884 0.550 RESID 41 (K): N 117.838 117.838 119.211 -1.373 RESID 41 (K): HA 3.862 3.862 3.859 0.003 RESID 41 (K): CA 59.896 59.896 59.872 0.024 RESID 41 (K): CB 31.696 31.696 32.627 -0.931 RESID 41 (K): H 8.571 8.571 8.366 0.205 RESID 42 (E): N 122.248 122.248 116.952 5.296 RESID 42 (E): HA 3.891 3.891 4.224 -0.333 RESID 42 (E): CA 59.946 59.946 58.199 1.747 RESID 42 (E): CB 29.603 29.603 29.445 0.158 RESID 42 (E): H 8.276 8.276 7.759 0.517 RESID 43 (W): N 123.115 123.115 121.879 1.236 RESID 43 (W): HA 3.025 3.025 4.461 -1.436 RESID 43 (W): CA 58.805 58.805 60.604 -1.799 RESID 43 (W): CB 28.652 28.652 29.434 -0.782 RESID 43 (W): H 8.318 8.318 7.979 0.339 RESID 44 (I): N 112.941 112.941 114.083 -1.142 RESID 44 (I): HA 2.539 2.539 3.468 -0.929 RESID 44 (I): CA 62.441 62.441 61.085 1.356 RESID 44 (I): CB 38.393 38.393 38.275 0.118 RESID 44 (I): H 7.567 7.567 7.495 0.072 RESID 45 (T): N 106.451 106.451 113.406 -6.955 RESID 45 (T): HA 4.080 4.080 4.305 -0.225 RESID 45 (T): CA 63.681 63.681 64.178 -0.497 RESID 45 (T): CB 70.147 70.147 69.432 0.715 RESID 45 (T): H 7.653 7.653 7.644 0.009 RESID 46 (T): N 110.600 110.600 117.003 -6.403 RESID 46 (T): HA 4.557 4.557 4.275 0.282 RESID 46 (T): CA 62.972 62.972 64.606 -1.634 RESID 46 (T): CB 71.039 71.039 69.388 1.651 RESID 46 (T): H 7.502 7.502 8.260 -0.758 RESID 47 (I): N 124.370 124.370 120.767 3.603 RESID 47 (I): HA 4.473 4.473 4.364 0.109 RESID 47 (I): CA 58.603 58.603 60.825 -2.222 RESID 47 (I): CB 36.501 36.501 40.346 -3.845 RESID 47 (I): H 7.533 7.533 7.412 0.121 RESID 48 (S): N 119.846 119.846 121.270 -1.424 RESID 48 (S): HA 4.498 4.498 4.709 -0.211 RESID 48 (S): CA 59.280 59.280 58.572 0.708 RESID 48 (S): CB 63.813 63.813 64.438 -0.625 RESID 48 (S): H 8.423 8.423 8.735 -0.312 RESID 49 (D): N 119.475 119.475 122.910 -3.435 RESID 49 (D): HA 4.799 4.799 4.790 0.009 RESID 49 (D): CA 50.804 50.804 52.170 -1.366 RESID 49 (D): CB 41.481 41.481 41.012 0.469 RESID 49 (D): H 7.298 7.298 8.137 -0.839 RESID 50 (P): HA 4.168 4.168 4.523 -0.355 RESID 50 (P): CA 61.912 61.912 62.599 -0.687 RESID 50 (P): CB 31.747 31.747 32.724 -0.977 RESID 51 (M): N 121.983 121.983 121.200 0.783 RESID 51 (M): HA 4.492 4.492 4.579 -0.087 RESID 51 (M): CA 55.165 55.165 54.598 0.567 RESID 51 (M): CB 33.974 33.974 34.880 -0.906 RESID 51 (M): H 9.258 9.258 8.503 0.755 RESID 52 (E): HA 3.832 3.832 3.740 0.092 RESID 52 (E): CA 60.499 60.499 60.136 0.362 RESID 52 (E): CB 29.723 29.723 29.246 0.477 RESID 53 (E): N 116.755 116.755 118.756 -2.001 RESID 53 (E): HA 4.065 4.065 4.158 -0.093 RESID 53 (E): CA 60.171 60.171 59.376 0.795 RESID 53 (E): CB 29.644 29.644 28.785 0.859 RESID 53 (E): H 9.834 9.834 8.658 1.176 RESID 54 (D): N 117.972 117.972 119.877 -1.905 RESID 54 (D): HA 4.998 4.998 4.361 0.637 RESID 54 (D): CA 58.061 58.061 57.324 0.737 RESID 54 (D): CB 42.266 42.266 40.593 1.673 RESID 54 (D): H 7.348 7.348 8.356 -1.008 RESID 55 (I): N 122.004 122.004 119.602 2.402 RESID 55 (I): HA 3.935 3.935 4.024 -0.089 RESID 55 (I): CA 66.531 66.531 64.590 1.941 RESID 55 (I): CB 38.139 38.139 38.053 0.086 RESID 55 (I): H 8.081 8.081 8.177 -0.096 RESID 56 (L): N 117.547 117.547 120.715 -3.168 RESID 56 (L): HA 4.150 4.150 4.142 0.008 RESID 56 (L): CA 57.935 57.935 58.102 -0.167 RESID 56 (L): CB 40.977 40.977 41.595 -0.618 RESID 56 (L): H 8.770 8.770 7.526 1.244 RESID 57 (Q): N 119.917 119.917 117.473 2.444 RESID 57 (Q): HA 4.066 4.066 4.040 0.026 RESID 57 (Q): CA 60.371 60.371 58.935 1.436 RESID 57 (Q): CB 27.940 27.940 28.240 -0.300 RESID 57 (Q): H 7.734 7.734 7.911 -0.177 RESID 58 (V): N 122.347 122.347 118.266 4.081 RESID 58 (V): HA 3.615 3.615 3.811 -0.196 RESID 58 (V): CA 67.230 67.230 65.675 1.555 RESID 58 (V): CB 31.272 31.272 31.419 -0.147 RESID 58 (V): H 7.727 7.727 7.449 0.278 RESID 59 (V): N 121.131 121.131 121.393 -0.262 RESID 59 (V): HA 3.406 3.406 3.650 -0.244 RESID 59 (V): CA 68.048 68.048 66.848 1.200 RESID 59 (V): CB 31.542 31.542 31.486 0.056 RESID 59 (V): H 8.341 8.341 7.718 0.623 RESID 60 (R): N 120.942 120.942 118.180 2.762 RESID 60 (R): HA 4.115 4.115 4.153 -0.038 RESID 60 (R): CA 58.413 58.413 58.314 0.099 RESID 60 (R): CB 29.741 29.741 29.485 0.256 RESID 60 (R): H 8.457 8.457 7.962 0.495 RESID 61 (Y): N 120.718 120.718 121.624 -0.906 RESID 61 (Y): HA 4.566 4.566 4.318 0.248 RESID 61 (Y): CA 60.754 60.754 61.511 -0.757 RESID 61 (Y): CB 38.353 38.353 38.797 -0.444 RESID 61 (Y): H 7.833 7.833 7.520 0.313 RESID 62 (C): N 114.924 114.924 117.664 -2.740 RESID 62 (C): HA 3.673 3.673 3.969 -0.296 RESID 62 (C): CA 64.281 64.281 62.749 1.532 RESID 62 (C): CB 27.717 27.717 27.394 0.323 RESID 62 (C): H 8.079 8.079 8.348 -0.269 RESID 63 (T): N 114.103 114.103 113.032 1.071 RESID 63 (T): HA 3.852 3.852 3.971 -0.119 RESID 63 (T): CA 66.871 66.871 66.223 0.648 RESID 63 (T): CB 67.762 67.762 68.093 -0.331 RESID 63 (T): H 8.721 8.721 8.523 0.198 RESID 64 (D): N 126.664 126.664 121.915 4.749 RESID 64 (D): HA 4.421 4.421 4.566 -0.145 RESID 64 (D): CA 57.784 57.784 56.505 1.280 RESID 64 (D): CB 39.241 39.241 40.290 -1.049 RESID 64 (D): H 8.771 8.771 7.542 1.229 RESID 65 (L): N 119.722 119.722 120.958 -1.236 RESID 65 (L): HA 3.872 3.872 3.944 -0.072 RESID 65 (L): CA 58.251 58.251 57.831 0.419 RESID 65 (L): CB 41.490 41.490 41.623 -0.133 RESID 65 (L): H 7.850 7.850 7.460 0.390 RESID 66 (I): N 119.189 119.189 119.054 0.135 RESID 66 (I): HA 3.398 3.398 3.843 -0.445 RESID 66 (I): CA 66.198 66.198 66.114 0.084 RESID 66 (I): CB 37.730 37.730 37.853 -0.123 RESID 66 (I): H 7.636 7.636 7.497 0.139 RESID 67 (E): N 123.166 123.166 117.952 5.214 RESID 67 (E): HA 3.995 3.995 4.099 -0.104 RESID 67 (E): CA 59.595 59.595 58.424 1.171 RESID 67 (E): CB 29.183 29.183 29.366 -0.183 RESID 67 (E): H 8.512 8.512 7.611 0.901 RESID 68 (E): N 116.524 116.524 116.564 -0.040 RESID 68 (E): HA 4.295 4.295 4.302 -0.007 RESID 68 (E): CA 55.778 55.778 55.960 -0.182 RESID 68 (E): CB 29.535 29.535 30.022 -0.487 RESID 68 (E): H 7.633 7.633 8.217 -0.584 RESID 69 (K): N 116.625 116.625 114.995 1.630 RESID 69 (K): HA 3.645 3.645 4.103 -0.458 RESID 69 (K): CA 57.369 57.369 56.861 0.508 RESID 69 (K): CB 29.800 29.800 29.330 0.470 RESID 69 (K): H 8.066 8.066 7.849 0.217 RESID 70 (D): N 122.727 122.727 118.732 3.995 RESID 70 (D): HA 5.040 5.040 4.873 0.167 RESID 70 (D): CA 51.396 51.396 53.603 -2.207 RESID 70 (D): CB 38.761 38.761 41.062 -2.301 RESID 70 (D): H 8.483 8.483 8.524 -0.042 RESID 71 (L): N 119.712 119.712 120.297 -0.585 RESID 71 (L): HA 3.881 3.881 3.808 0.073 RESID 71 (L): CA 56.512 56.512 57.741 -1.229 RESID 71 (L): CB 40.247 40.247 41.231 -0.984 RESID 71 (L): H 7.515 7.515 8.224 -0.709 RESID 72 (E): N 121.320 121.320 119.943 1.377 RESID 72 (E): HA 4.048 4.048 3.859 0.189 RESID 72 (E): CA 59.506 59.506 59.498 0.008 RESID 72 (E): CB 29.319 29.319 29.256 0.063 RESID 72 (E): H 8.561 8.561 8.590 -0.029 RESID 73 (K): N 119.338 119.338 118.066 1.272 RESID 73 (K): HA 3.737 3.737 3.961 -0.224 RESID 73 (K): CA 59.508 59.508 58.384 1.124 RESID 73 (K): CB 32.369 32.369 32.268 0.101 RESID 73 (K): H 7.448 7.448 7.616 -0.168 RESID 74 (L): N 117.830 117.830 123.500 -5.670 RESID 74 (L): HA 3.880 3.880 4.085 -0.205 RESID 74 (L): CA 57.942 57.942 58.497 -0.555 RESID 74 (L): CB 41.496 41.496 41.756 -0.260 RESID 74 (L): H 7.516 7.516 7.459 0.057 RESID 75 (D): N 117.736 117.736 119.179 -1.443 RESID 75 (D): HA 4.242 4.242 4.441 -0.199 RESID 75 (D): CA 57.852 57.852 58.233 -0.381 RESID 75 (D): CB 42.323 42.323 40.461 1.862 RESID 75 (D): H 7.828 7.828 8.085 -0.257 RESID 76 (L): N 116.254 116.254 120.176 -3.922 RESID 76 (L): HA 3.910 3.910 4.187 -0.277 RESID 76 (L): CA 57.957 57.957 57.775 0.182 RESID 76 (L): CB 41.827 41.827 41.875 -0.048 RESID 76 (L): H 7.454 7.454 7.269 0.185 RESID 77 (V): N 120.653 120.653 119.188 1.465 RESID 77 (V): HA 3.964 3.964 3.820 0.144 RESID 77 (V): CA 66.879 66.879 66.718 0.161 RESID 77 (V): CB 32.019 32.019 31.775 0.244 RESID 77 (V): H 8.626 8.626 8.633 -0.007 RESID 78 (I): N 122.189 122.189 120.333 1.856 RESID 78 (I): HA 3.986 3.986 4.006 -0.020 RESID 78 (I): CA 63.840 63.840 64.650 -0.810 RESID 78 (I): CB 35.672 35.672 36.958 -1.286 RESID 78 (I): H 8.755 8.755 8.918 -0.163 RESID 79 (K): N 119.030 119.030 120.275 -1.245 RESID 79 (K): HA 3.881 3.881 4.005 -0.124 RESID 79 (K): CA 60.438 60.438 58.899 1.539 RESID 79 (K): CB 32.622 32.622 31.629 0.993 RESID 79 (K): H 8.413 8.413 8.001 0.412 RESID 80 (Y): N 121.226 121.226 121.341 -0.115 RESID 80 (Y): HA 4.308 4.308 4.271 0.037 RESID 80 (Y): CA 62.004 62.004 61.292 0.712 RESID 80 (Y): CB 39.011 39.011 39.380 -0.369 RESID 80 (Y): H 8.205 8.205 7.746 0.459 RESID 81 (M): N 116.428 116.428 117.836 -1.408 RESID 81 (M): HA 3.711 3.711 4.157 -0.446 RESID 81 (M): CA 60.733 60.733 58.974 1.759 RESID 81 (M): CB 33.894 33.894 32.975 0.919 RESID 81 (M): H 8.578 8.578 8.664 -0.086 RESID 82 (K): N 119.778 119.778 119.101 0.677 RESID 82 (K): HA 2.693 2.693 3.351 -0.658 RESID 82 (K): CA 59.983 59.983 58.545 1.438 RESID 82 (K): CB 32.791 32.791 31.014 1.777 RESID 82 (K): H 8.594 8.594 8.408 0.186 RESID 83 (R): N 116.474 116.474 119.358 -2.884 RESID 83 (R): HA 3.854 3.854 4.049 -0.195 RESID 83 (R): CA 58.481 58.481 58.519 -0.038 RESID 83 (R): CB 29.602 29.602 29.656 -0.054 RESID 83 (R): H 7.145 7.145 7.351 -0.206 RESID 84 (L): N 116.576 116.576 120.950 -4.374 RESID 84 (L): HA 3.828 3.828 3.936 -0.108 RESID 84 (L): CA 56.934 56.934 57.105 -0.171 RESID 84 (L): CB 43.039 43.039 41.916 1.123 RESID 84 (L): H 7.284 7.284 7.061 0.223 RESID 85 (M): N 115.841 115.841 115.222 0.619 RESID 85 (M): HA 3.756 3.756 3.686 0.070 RESID 85 (M): CA 59.260 59.260 58.372 0.888 RESID 85 (M): CB 32.487 32.487 32.322 0.165 RESID 85 (M): H 8.683 8.683 7.815 0.868 RESID 86 (Q): N 114.640 114.640 114.677 -0.037 RESID 86 (Q): HA 4.361 4.361 4.290 0.071 RESID 86 (Q): CA 56.857 56.857 57.532 -0.675 RESID 86 (Q): CB 27.630 27.630 29.447 -1.817 RESID 86 (Q): H 7.513 7.513 7.445 0.068 RESID 87 (Q): N 117.352 117.352 117.337 0.015 RESID 87 (Q): HA 4.222 4.222 4.146 0.076 RESID 87 (Q): CA 56.334 56.334 56.574 -0.240 RESID 87 (Q): CB 29.139 29.139 28.665 0.474 RESID 87 (Q): H 7.277 7.277 7.551 -0.274 RESID 88 (S): N 113.778 113.778 116.953 -3.175 RESID 88 (S): HA 4.431 4.431 4.261 0.170 RESID 88 (S): CA 58.372 58.372 59.792 -1.420 RESID 88 (S): CB 63.525 63.525 63.824 -0.299 RESID 88 (S): H 7.482 7.482 7.849 -0.367 RESID 89 (V): N 120.934 120.934 115.920 5.014 RESID 89 (V): HA 4.163 4.163 4.153 0.010 RESID 89 (V): CA 62.661 62.661 63.364 -0.703 RESID 89 (V): CB 31.972 31.972 32.220 -0.248 RESID 89 (V): H 8.188 8.188 8.432 -0.244 RESID 90 (E): N 120.714 120.714 120.244 0.470 RESID 90 (E): HA 4.441 4.441 4.573 -0.132 RESID 90 (E): CA 55.945 55.945 55.685 0.260 RESID 90 (E): CB 29.607 29.607 29.703 -0.095 RESID 90 (E): H 8.411 8.411 8.063 0.348 RESID 91 (S): HA 4.451 4.451 4.246 0.205 RESID 91 (S): CA 59.681 59.681 61.247 -1.566 RESID 91 (S): CB 63.893 63.893 63.388 0.505 RESID 92 (V): HA 4.012 4.012 3.812 0.200 RESID 92 (V): CA 64.738 64.738 64.321 0.417 RESID 92 (V): CB 31.013 31.013 30.039 0.974 RESID 93 (W): N 121.614 121.614 120.464 1.150 RESID 93 (W): HA 4.499 4.499 4.303 0.196 RESID 93 (W): CA 59.676 59.676 60.516 -0.840 RESID 93 (W): CB 29.857 29.857 29.432 0.425 RESID 93 (W): H 7.551 7.551 7.429 0.122 RESID 94 (N): N 119.013 119.013 117.149 1.864 RESID 94 (N): HA 4.395 4.395 4.460 -0.065 RESID 94 (N): CA 57.238 57.238 57.089 0.149 RESID 94 (N): CB 38.747 38.747 38.434 0.313 RESID 94 (N): H 7.794 7.794 8.197 -0.403 RESID 95 (M): N 117.158 117.158 118.159 -1.001 RESID 95 (M): HA 4.346 4.346 4.381 -0.035 RESID 95 (M): CA 58.445 58.445 58.566 -0.120 RESID 95 (M): CB 32.436 32.436 32.430 0.006 RESID 95 (M): H 7.751 7.751 7.543 0.208 RESID 96 (A): N 123.406 123.406 123.030 0.376 RESID 96 (A): HA 4.207 4.207 4.137 0.070 RESID 96 (A): CA 55.445 55.445 55.253 0.192 RESID 96 (A): CB 17.505 17.505 18.135 -0.630 RESID 96 (A): H 7.920 7.920 7.672 0.248 RESID 97 (F): N 117.830 117.830 119.294 -1.464 RESID 97 (F): HA 4.204 4.204 4.372 -0.168 RESID 97 (F): CA 62.853 62.853 60.272 2.581 RESID 97 (F): CB 38.147 38.147 39.127 -0.980 RESID 97 (F): H 8.431 8.431 8.086 0.345 RESID 98 (D): N 118.570 118.570 120.010 -1.440 RESID 98 (D): HA 4.248 4.248 4.039 0.209 RESID 98 (D): CA 57.702 57.702 56.684 1.018 RESID 98 (D): CB 40.400 40.400 40.529 -0.129 RESID 98 (D): H 7.805 7.805 7.806 -0.001 RESID 99 (F): N 119.874 119.874 120.941 -1.067 RESID 99 (F): HA 4.294 4.294 4.146 0.148 RESID 99 (F): CA 61.183 61.183 61.608 -0.425 RESID 99 (F): CB 39.482 39.482 39.189 0.293 RESID 99 (F): H 7.920 7.920 8.027 -0.107 RESID 100 (I): N 122.589 122.589 119.203 3.386 RESID 100 (I): HA 3.403 3.403 3.450 -0.047 RESID 100 (I): CA 66.097 66.097 65.648 0.449 RESID 100 (I): CB 38.692 38.692 37.928 0.764 RESID 100 (I): H 8.573 8.573 7.648 0.925 RESID 101 (L): N 119.531 119.531 120.125 -0.594 RESID 101 (L): HA 3.714 3.714 3.799 -0.085 RESID 101 (L): CA 57.998 57.998 57.873 0.125 RESID 101 (L): CB 40.707 40.707 41.233 -0.526 RESID 101 (L): H 8.716 8.716 7.515 1.201 RESID 102 (D): N 118.371 118.371 118.810 -0.439 RESID 102 (D): HA 4.251 4.251 4.329 -0.078 RESID 102 (D): CA 57.493 57.493 56.909 0.584 RESID 102 (D): CB 40.779 40.779 40.794 -0.015 RESID 102 (D): H 8.343 8.343 8.315 0.028 RESID 103 (N): N 115.409 115.409 115.701 -0.292 RESID 103 (N): HA 4.133 4.133 4.619 -0.486 RESID 103 (N): CA 57.079 57.079 55.124 1.955 RESID 103 (N): CB 39.990 39.990 40.093 -0.103 RESID 103 (N): H 7.393 7.393 7.233 0.160 RESID 104 (V): N 119.972 119.972 121.999 -2.027 RESID 104 (V): HA 3.417 3.417 3.747 -0.330 RESID 104 (V): CA 66.949 66.949 66.711 0.238 RESID 104 (V): CB 31.822 31.822 31.370 0.452 RESID 104 (V): H 8.299 8.299 8.509 -0.210 RESID 105 (Q): N 118.449 118.449 117.882 0.567 RESID 105 (Q): HA 4.394 4.394 3.974 0.420 RESID 105 (Q): CA 59.020 59.020 58.730 0.290 RESID 105 (Q): CB 28.590 28.590 27.802 0.787 RESID 105 (Q): H 8.763 8.763 8.041 0.722 RESID 106 (V): N 118.643 118.643 119.802 -1.159 RESID 106 (V): HA 3.714 3.714 3.792 -0.078 RESID 106 (V): CA 66.408 66.408 66.277 0.131 RESID 106 (V): CB 31.697 31.697 31.364 0.333 RESID 106 (V): H 7.607 7.607 7.613 -0.006 RESID 107 (V): N 120.205 120.205 119.960 0.245 RESID 107 (V): HA 3.729 3.729 3.785 -0.056 RESID 107 (V): CA 66.373 66.373 65.595 0.778 RESID 107 (V): CB 31.318 31.318 31.547 -0.229 RESID 107 (V): H 7.329 7.329 7.403 -0.074 RESID 108 (L): N 123.706 123.706 119.088 4.618 RESID 108 (L): HA 4.023 4.023 4.321 -0.298 RESID 108 (L): CA 58.902 58.902 57.878 1.024 RESID 108 (L): CB 41.975 41.975 41.492 0.483 RESID 108 (L): H 8.742 8.742 8.209 0.533 RESID 109 (Q): N 119.622 119.622 118.945 0.677 RESID 109 (Q): HA 3.981 3.981 4.137 -0.156 RESID 109 (Q): CA 59.066 59.066 58.862 0.204 RESID 109 (Q): CB 28.267 28.267 28.730 -0.463 RESID 109 (Q): H 8.456 8.456 7.935 0.521 RESID 110 (Q): N 117.492 117.492 117.425 0.067 RESID 110 (Q): HA 4.074 4.074 4.081 -0.007 RESID 110 (Q): CA 58.076 58.076 58.167 -0.091 RESID 110 (Q): CB 28.692 28.692 28.565 0.127 RESID 110 (Q): H 8.060 8.060 7.835 0.225 RESID 111 (T): N 112.944 112.944 114.421 -1.477 RESID 111 (T): HA 4.017 4.017 4.058 -0.041 RESID 111 (T): CA 65.020 65.020 64.959 0.061 RESID 111 (T): CB 69.543 69.543 69.445 0.098 RESID 111 (T): H 7.934 7.934 7.542 0.392 RESID 112 (Y): N 118.273 118.273 117.724 0.549 RESID 112 (Y): HA 4.697 4.697 4.537 0.160 RESID 112 (Y): CA 58.420 58.420 58.371 0.049 RESID 112 (Y): CB 40.341 40.341 40.275 0.066 RESID 112 (Y): H 8.404 8.404 8.184 0.220 RESID 113 (G): N 109.593 109.593 105.439 4.154 RESID 113 (G): CA 46.009 46.009 45.108 0.901 RESID 113 (G): H 7.990 7.990 7.890 0.100 RESID 114 (S): N 113.965 113.965 115.093 -1.128 RESID 114 (S): HA 4.630 4.630 4.635 -0.005 RESID 114 (S): CA 57.356 57.356 57.336 0.020 RESID 114 (S): CB 64.543 64.543 63.934 0.609 RESID 114 (S): H 7.636 7.636 7.992 -0.356 RESID 115 (T): N 110.456 110.456 110.587 -0.131 RESID 115 (T): HA 4.406 4.406 4.647 -0.241 RESID 115 (T): CA 61.125 61.125 60.981 0.144 RESID 115 (T): CB 70.288 70.288 71.040 -0.752 RESID 115 (T): H 7.828 7.828 7.941 -0.113 RESID 116 (L): N 123.832 123.832 121.595 2.237 RESID 116 (L): HA 4.306 4.306 4.556 -0.250 RESID 116 (L): CA 54.883 54.883 54.405 0.478 RESID 116 (L): CB 42.795 42.795 43.986 -1.191 RESID 116 (L): H 8.741 8.741 8.395 0.346 RESID 117 (K): N 124.713 124.713 123.367 1.346 RESID 117 (K): HA 4.413 4.413 4.476 -0.063 RESID 117 (K): CA 55.551 55.551 55.757 -0.206 RESID 117 (K): CB 32.551 32.551 31.250 1.302 RESID 117 (K): H 8.479 8.479 8.555 -0.076 RESID 118 (V): N 122.419 122.419 122.326 0.093 RESID 118 (V): HA 4.242 4.242 4.573 -0.331 RESID 118 (V): CA 61.955 61.955 61.565 0.390 RESID 118 (V): CB 32.837 32.837 31.659 1.178 RESID 118 (V): H 8.268 8.268 8.531 -0.263 N HA C CA CB H RESID 25 (P): ----- 0.245 ----- 0.368 1.831 ----- RESID 26 (N): 1.036 -0.249 ----- 0.645 1.737 0.948 RESID 27 (L): 0.786 -0.165 ----- -1.035 -0.008 -0.298 RESID 28 (A): -3.042 -0.247 ----- -0.783 1.557 0.390 RESID 29 (G): 0.395 ----- ----- 0.171 ----- -0.519 RESID 30 (A): 2.755 -0.438 ----- 1.516 -0.811 0.360 RESID 31 (V): -5.110 0.178 ----- -1.551 2.516 -0.171 RESID 32 (E): 3.286 -0.045 ----- -0.457 -1.184 0.787 RESID 33 (F): ----- 0.011 ----- -0.587 -0.920 ----- RESID 34 (S): -2.297 -0.023 ----- 0.111 -0.470 0.292 RESID 35 (D): 1.396 0.069 ----- -0.186 1.072 -1.483 RESID 36 (V): 3.785 -0.316 ----- 2.373 0.712 0.483 RESID 37 (K): -0.089 -0.102 ----- 0.849 0.882 0.595 RESID 38 (T): -1.203 -0.174 ----- 0.479 -0.057 0.017 RESID 39 (L): 1.790 0.015 ----- 0.592 1.594 0.378 RESID 40 (L): -1.759 0.245 ----- 0.073 1.364 0.550 RESID 41 (K): -1.373 0.003 ----- 0.024 -0.931 0.205 RESID 42 (E): 5.296 -0.333 ----- 1.747 0.158 0.517 RESID 43 (W): 1.236 -1.436 ----- -1.799 -0.782 0.339 RESID 44 (I): -1.142 -0.929 ----- 1.356 0.118 0.072 RESID 45 (T): -6.955 -0.225 ----- -0.497 0.715 0.009 RESID 46 (T): -6.403 0.282 ----- -1.634 1.651 -0.758 RESID 47 (I): 3.603 0.109 ----- -2.222 -3.845 0.121 RESID 48 (S): -1.424 -0.211 ----- 0.708 -0.625 -0.312 RESID 49 (D): -3.435 0.009 ----- -1.366 0.469 -0.839 RESID 50 (P): ----- -0.355 ----- -0.687 -0.977 ----- RESID 51 (M): 0.783 -0.087 ----- 0.567 -0.906 0.755 RESID 52 (E): ----- 0.092 ----- 0.362 0.477 ----- RESID 53 (E): -2.001 -0.093 ----- 0.795 0.859 1.176 RESID 54 (D): -1.905 0.637 ----- 0.737 1.673 -1.008 RESID 55 (I): 2.402 -0.089 ----- 1.941 0.086 -0.096 RESID 56 (L): -3.168 0.008 ----- -0.167 -0.618 1.244 RESID 57 (Q): 2.444 0.026 ----- 1.436 -0.300 -0.177 RESID 58 (V): 4.081 -0.196 ----- 1.555 -0.147 0.278 RESID 59 (V): -0.262 -0.244 ----- 1.200 0.056 0.623 RESID 60 (R): 2.762 -0.038 ----- 0.099 0.256 0.495 RESID 61 (Y): -0.906 0.248 ----- -0.757 -0.444 0.313 RESID 62 (C): -2.740 -0.296 ----- 1.532 0.323 -0.269 RESID 63 (T): 1.071 -0.119 ----- 0.648 -0.331 0.198 RESID 64 (D): 4.749 -0.145 ----- 1.280 -1.049 1.229 RESID 65 (L): -1.236 -0.072 ----- 0.419 -0.133 0.390 RESID 66 (I): 0.135 -0.445 ----- 0.084 -0.123 0.139 RESID 67 (E): 5.214 -0.104 ----- 1.171 -0.183 0.901 RESID 68 (E): -0.040 -0.007 ----- -0.182 -0.487 -0.584 RESID 69 (K): 1.630 -0.458 ----- 0.508 0.470 0.217 RESID 70 (D): 3.995 0.167 ----- -2.207 -2.301 -0.042 RESID 71 (L): -0.585 0.073 ----- -1.229 -0.984 -0.709 RESID 72 (E): 1.377 0.189 ----- 0.008 0.063 -0.029 RESID 73 (K): 1.272 -0.224 ----- 1.124 0.101 -0.168 RESID 74 (L): -5.670 -0.205 ----- -0.555 -0.260 0.057 RESID 75 (D): -1.443 -0.199 ----- -0.381 1.862 -0.257 RESID 76 (L): -3.922 -0.277 ----- 0.182 -0.048 0.185 RESID 77 (V): 1.465 0.144 ----- 0.161 0.244 -0.007 RESID 78 (I): 1.856 -0.020 ----- -0.810 -1.286 -0.163 RESID 79 (K): -1.245 -0.124 ----- 1.539 0.993 0.412 RESID 80 (Y): -0.115 0.037 ----- 0.712 -0.369 0.459 RESID 81 (M): -1.408 -0.446 ----- 1.759 0.919 -0.086 RESID 82 (K): 0.677 -0.658 ----- 1.438 1.777 0.186 RESID 83 (R): -2.884 -0.195 ----- -0.038 -0.054 -0.206 RESID 84 (L): -4.374 -0.108 ----- -0.171 1.123 0.223 RESID 85 (M): 0.619 0.070 ----- 0.888 0.165 0.868 RESID 86 (Q): -0.037 0.071 ----- -0.675 -1.817 0.068 RESID 87 (Q): 0.015 0.076 ----- -0.240 0.474 -0.274 RESID 88 (S): -3.175 0.170 ----- -1.420 -0.299 -0.367 RESID 89 (V): 5.014 0.010 ----- -0.703 -0.248 -0.244 RESID 90 (E): 0.470 -0.132 ----- 0.260 -0.095 0.348 RESID 91 (S): ----- 0.205 ----- -1.566 0.505 ----- RESID 92 (V): ----- 0.200 ----- 0.417 0.974 ----- RESID 93 (W): 1.150 0.196 ----- -0.840 0.425 0.122 RESID 94 (N): 1.864 -0.065 ----- 0.149 0.313 -0.403 RESID 95 (M): -1.001 -0.035 ----- -0.120 0.006 0.208 RESID 96 (A): 0.376 0.070 ----- 0.192 -0.630 0.248 RESID 97 (F): -1.464 -0.168 ----- 2.581 -0.980 0.345 RESID 98 (D): -1.440 0.209 ----- 1.018 -0.129 -0.001 RESID 99 (F): -1.067 0.148 ----- -0.425 0.293 -0.107 RESID 100 (I): 3.386 -0.047 ----- 0.449 0.764 0.925 RESID 101 (L): -0.594 -0.085 ----- 0.125 -0.526 1.201 RESID 102 (D): -0.439 -0.078 ----- 0.584 -0.015 0.028 RESID 103 (N): -0.292 -0.486 ----- 1.955 -0.103 0.160 RESID 104 (V): -2.027 -0.330 ----- 0.238 0.452 -0.210 RESID 105 (Q): 0.567 0.420 ----- 0.290 0.787 0.722 RESID 106 (V): -1.159 -0.078 ----- 0.131 0.333 -0.006 RESID 107 (V): 0.245 -0.056 ----- 0.778 -0.229 -0.074 RESID 108 (L): 4.618 -0.298 ----- 1.024 0.483 0.533 RESID 109 (Q): 0.677 -0.156 ----- 0.204 -0.463 0.521 RESID 110 (Q): 0.067 -0.007 ----- -0.091 0.127 0.225 RESID 111 (T): -1.477 -0.041 ----- 0.061 0.098 0.392 RESID 112 (Y): 0.549 0.160 ----- 0.049 0.066 0.220 RESID 113 (G): 4.154 ----- ----- 0.901 ----- 0.100 RESID 114 (S): -1.128 -0.005 ----- 0.020 0.609 -0.356 RESID 115 (T): -0.131 -0.241 ----- 0.144 -0.752 -0.113 RESID 116 (L): 2.237 -0.250 ----- 0.478 -1.191 0.346 RESID 117 (K): 1.346 -0.063 ----- -0.206 1.302 -0.076 RESID 118 (V): 0.093 -0.331 ----- 0.390 1.178 -0.263 DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 89 Average Difference: -0.053 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 97 Average Difference: 0.077 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 95 Average Difference: -0.209 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 93 Average Difference: -0.086 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 89 Average Difference: -0.135 +/- 0.489 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 124.425 -1.117 RESID 24 (A): HA 4.544 4.544 4.744 -0.200 RESID 24 (A): CA 50.311 50.311 49.688 0.623 RESID 24 (A): CB 18.597 18.597 19.307 -0.710 RESID 24 (A): H 7.820 7.820 8.102 -0.282 RESID 25 (P): HA 4.638 4.638 4.385 0.253 RESID 25 (P): CA 63.251 63.251 62.950 0.301 RESID 25 (P): CB 31.862 31.862 30.568 1.294 RESID 26 (N): N 120.016 120.016 120.565 -0.549 RESID 26 (N): HA 5.227 5.227 5.516 -0.289 RESID 26 (N): CA 52.623 52.623 52.137 0.486 RESID 26 (N): CB 44.139 44.139 42.492 1.647 RESID 26 (N): H 9.079 9.079 8.110 0.969 RESID 27 (L): N 123.375 123.375 122.826 0.549 RESID 27 (L): HA 4.237 4.237 4.476 -0.239 RESID 27 (L): CA 52.303 52.303 53.087 -0.784 RESID 27 (L): CB 42.817 42.817 43.034 -0.217 RESID 27 (L): H 8.098 8.098 8.484 -0.386 RESID 28 (A): N 126.889 126.889 129.899 -3.010 RESID 28 (A): HA 3.674 3.674 3.940 -0.266 RESID 28 (A): CA 52.381 52.381 53.060 -0.679 RESID 28 (A): CB 18.929 18.929 16.987 1.942 RESID 28 (A): H 9.215 9.215 8.916 0.299 RESID 29 (G): N 102.532 102.532 102.887 -0.355 RESID 29 (G): CA 44.838 44.838 44.761 0.077 RESID 29 (G): H 7.943 7.943 8.413 -0.470 RESID 30 (A): N 125.002 125.002 122.076 2.926 RESID 30 (A): HA 4.251 4.251 4.680 -0.429 RESID 30 (A): CA 52.148 52.148 50.704 1.444 RESID 30 (A): CB 19.434 19.434 20.459 -1.025 RESID 30 (A): H 8.040 8.040 7.562 0.478 RESID 31 (V): N 119.492 119.492 123.277 -3.785 RESID 31 (V): HA 4.268 4.268 4.152 0.116 RESID 31 (V): CA 62.397 62.397 63.191 -0.794 RESID 31 (V): CB 34.958 34.958 32.273 2.685 RESID 31 (V): H 8.415 8.415 8.654 -0.239 RESID 32 (E): N 122.142 122.142 119.497 2.645 RESID 32 (E): HA 4.274 4.274 4.395 -0.121 RESID 32 (E): CA 56.196 56.196 56.375 -0.179 RESID 32 (E): CB 29.339 29.339 30.542 -1.203 RESID 32 (E): H 8.757 8.757 8.083 0.674 RESID 33 (F): HA 4.255 4.255 4.251 0.004 RESID 33 (F): CA 61.336 61.336 61.765 -0.429 RESID 33 (F): CB 38.644 38.644 39.656 -1.012 RESID 34 (S): N 112.028 112.028 114.319 -2.291 RESID 34 (S): HA 3.652 3.652 3.717 -0.065 RESID 34 (S): CA 61.642 61.642 61.181 0.461 RESID 34 (S): CB 61.807 61.807 62.311 -0.504 RESID 34 (S): H 8.902 8.902 8.665 0.237 RESID 35 (D): N 121.321 121.321 119.319 2.002 RESID 35 (D): HA 4.498 4.498 4.458 0.040 RESID 35 (D): CA 56.560 56.560 56.127 0.433 RESID 35 (D): CB 41.227 41.227 40.709 0.518 RESID 35 (D): H 6.930 6.930 8.266 -1.336 RESID 36 (V): N 123.532 123.532 119.976 3.556 RESID 36 (V): HA 3.248 3.248 3.487 -0.239 RESID 36 (V): CA 67.358 67.358 66.562 0.796 RESID 36 (V): CB 32.092 32.092 31.871 0.221 RESID 36 (V): H 8.014 8.014 7.491 0.523 RESID 37 (K): N 118.036 118.036 118.082 -0.046 RESID 37 (K): HA 3.467 3.467 3.578 -0.111 RESID 37 (K): CA 60.249 60.249 59.349 0.900 RESID 37 (K): CB 31.309 31.309 30.468 0.841 RESID 37 (K): H 8.384 8.384 7.765 0.619 RESID 38 (T): N 115.765 115.765 116.887 -1.122 RESID 38 (T): HA 3.872 3.872 4.047 -0.175 RESID 38 (T): CA 66.652 66.652 66.092 0.560 RESID 38 (T): CB 68.664 68.664 68.719 -0.055 RESID 38 (T): H 7.344 7.344 7.362 -0.018 RESID 39 (L): N 123.362 123.362 121.526 1.836 RESID 39 (L): HA 4.347 4.347 4.264 0.083 RESID 39 (L): CA 58.257 58.257 57.736 0.521 RESID 39 (L): CB 43.306 43.306 41.721 1.585 RESID 39 (L): H 7.701 7.701 7.460 0.241 RESID 40 (L): N 118.128 118.128 119.870 -1.742 RESID 40 (L): HA 4.375 4.375 4.138 0.237 RESID 40 (L): CA 58.311 58.311 58.217 0.095 RESID 40 (L): CB 42.788 42.788 41.446 1.342 RESID 40 (L): H 8.434 8.434 7.806 0.628 RESID 41 (K): N 117.838 117.838 119.220 -1.382 RESID 41 (K): HA 3.862 3.862 3.850 0.012 RESID 41 (K): CA 59.896 59.896 59.870 0.026 RESID 41 (K): CB 31.696 31.696 32.641 -0.945 RESID 41 (K): H 8.571 8.571 8.436 0.135 RESID 42 (E): N 122.248 122.248 116.820 5.428 RESID 42 (E): HA 3.891 3.891 4.224 -0.333 RESID 42 (E): CA 59.946 59.946 58.169 1.778 RESID 42 (E): CB 29.603 29.603 29.482 0.121 RESID 42 (E): H 8.276 8.276 7.743 0.533 RESID 43 (W): N 123.115 123.115 121.888 1.227 RESID 43 (W): HA 3.025 3.025 4.465 -1.440 RESID 43 (W): CA 58.805 58.805 60.561 -1.756 RESID 43 (W): CB 28.652 28.652 29.424 -0.772 RESID 43 (W): H 8.318 8.318 8.052 0.266 RESID 44 (I): N 112.941 112.941 114.045 -1.104 RESID 44 (I): HA 2.539 2.539 3.472 -0.933 RESID 44 (I): CA 62.441 62.441 60.968 1.473 RESID 44 (I): CB 38.393 38.393 37.819 0.574 RESID 44 (I): H 7.567 7.567 7.506 0.061 RESID 45 (T): N 106.451 106.451 111.705 -5.254 RESID 45 (T): HA 4.080 4.080 4.333 -0.253 RESID 45 (T): CA 63.681 63.681 64.644 -0.963 RESID 45 (T): CB 70.147 70.147 69.238 0.909 RESID 45 (T): H 7.653 7.653 7.574 0.079 RESID 46 (T): N 110.600 110.600 117.090 -6.490 RESID 46 (T): HA 4.557 4.557 4.243 0.314 RESID 46 (T): CA 62.972 62.972 64.455 -1.483 RESID 46 (T): CB 71.039 71.039 69.355 1.684 RESID 46 (T): H 7.502 7.502 8.203 -0.701 RESID 47 (I): N 124.370 124.370 120.980 3.390 RESID 47 (I): HA 4.473 4.473 4.314 0.159 RESID 47 (I): CA 58.603 58.603 61.092 -2.489 RESID 47 (I): CB 36.501 36.501 40.560 -4.059 RESID 47 (I): H 7.533 7.533 7.421 0.112 RESID 48 (S): N 119.846 119.846 121.044 -1.198 RESID 48 (S): HA 4.498 4.498 4.735 -0.237 RESID 48 (S): CA 59.280 59.280 59.050 0.230 RESID 48 (S): CB 63.813 63.813 64.357 -0.544 RESID 48 (S): H 8.423 8.423 8.713 -0.290 RESID 49 (D): N 119.475 119.475 119.316 0.159 RESID 49 (D): HA 4.799 4.799 4.699 0.100 RESID 49 (D): CA 50.804 50.804 51.106 -0.302 RESID 49 (D): CB 41.481 41.481 41.264 0.217 RESID 49 (D): H 7.298 7.298 7.815 -0.517 RESID 50 (P): HA 4.168 4.168 4.453 -0.285 RESID 50 (P): CA 61.912 61.912 62.518 -0.606 RESID 50 (P): CB 31.747 31.747 32.410 -0.663 RESID 51 (M): N 121.983 121.983 121.349 0.634 RESID 51 (M): HA 4.492 4.492 4.589 -0.097 RESID 51 (M): CA 55.165 55.165 54.633 0.532 RESID 51 (M): CB 33.974 33.974 34.922 -0.948 RESID 51 (M): H 9.258 9.258 8.098 1.160 RESID 52 (E): HA 3.832 3.832 3.873 -0.041 RESID 52 (E): CA 60.499 60.499 60.893 -0.394 RESID 52 (E): CB 29.723 29.723 29.413 0.310 RESID 53 (E): N 116.755 116.755 118.661 -1.906 RESID 53 (E): HA 4.065 4.065 4.109 -0.044 RESID 53 (E): CA 60.171 60.171 59.944 0.227 RESID 53 (E): CB 29.644 29.644 28.829 0.815 RESID 53 (E): H 9.834 9.834 8.759 1.075 RESID 54 (D): N 117.972 117.972 119.071 -1.099 RESID 54 (D): HA 4.998 4.998 4.382 0.616 RESID 54 (D): CA 58.061 58.061 57.190 0.871 RESID 54 (D): CB 42.266 42.266 40.418 1.848 RESID 54 (D): H 7.348 7.348 8.268 -0.920 RESID 55 (I): N 122.004 122.004 120.414 1.590 RESID 55 (I): HA 3.935 3.935 3.967 -0.032 RESID 55 (I): CA 66.531 66.531 64.979 1.552 RESID 55 (I): CB 38.139 38.139 38.157 -0.018 RESID 55 (I): H 8.081 8.081 8.009 0.072 RESID 56 (L): N 117.547 117.547 120.768 -3.221 RESID 56 (L): HA 4.150 4.150 4.150 0.000 RESID 56 (L): CA 57.935 57.935 58.401 -0.466 RESID 56 (L): CB 40.977 40.977 40.339 0.638 RESID 56 (L): H 8.770 8.770 8.844 -0.074 RESID 57 (Q): N 119.917 119.917 117.608 2.309 RESID 57 (Q): HA 4.066 4.066 4.042 0.024 RESID 57 (Q): CA 60.371 60.371 58.886 1.485 RESID 57 (Q): CB 27.940 27.940 28.240 -0.300 RESID 57 (Q): H 7.734 7.734 7.731 0.003 RESID 58 (V): N 122.347 122.347 118.307 4.040 RESID 58 (V): HA 3.615 3.615 3.794 -0.179 RESID 58 (V): CA 67.230 67.230 66.420 0.810 RESID 58 (V): CB 31.272 31.272 31.659 -0.387 RESID 58 (V): H 7.727 7.727 7.996 -0.269 RESID 59 (V): N 121.131 121.131 121.375 -0.244 RESID 59 (V): HA 3.406 3.406 3.755 -0.349 RESID 59 (V): CA 68.048 68.048 66.841 1.207 RESID 59 (V): CB 31.542 31.542 31.375 0.167 RESID 59 (V): H 8.341 8.341 7.677 0.664 RESID 60 (R): N 120.942 120.942 118.738 2.204 RESID 60 (R): HA 4.115 4.115 4.170 -0.055 RESID 60 (R): CA 58.413 58.413 58.556 -0.143 RESID 60 (R): CB 29.741 29.741 29.582 0.159 RESID 60 (R): H 8.457 8.457 8.140 0.317 RESID 61 (Y): N 120.718 120.718 121.617 -0.899 RESID 61 (Y): HA 4.566 4.566 4.319 0.247 RESID 61 (Y): CA 60.754 60.754 61.489 -0.735 RESID 61 (Y): CB 38.353 38.353 38.549 -0.196 RESID 61 (Y): H 7.833 7.833 7.484 0.349 RESID 62 (C): N 114.924 114.924 117.596 -2.672 RESID 62 (C): HA 3.673 3.673 3.912 -0.239 RESID 62 (C): CA 64.281 64.281 64.046 0.235 RESID 62 (C): CB 27.717 27.717 28.415 -0.698 RESID 62 (C): H 8.079 8.079 8.248 -0.169 RESID 63 (T): N 114.103 114.103 114.113 -0.010 RESID 63 (T): HA 3.852 3.852 4.030 -0.178 RESID 63 (T): CA 66.871 66.871 65.556 1.315 RESID 63 (T): CB 67.762 67.762 67.714 0.048 RESID 63 (T): H 8.721 8.721 8.674 0.047 RESID 64 (D): N 126.664 126.664 121.682 4.982 RESID 64 (D): HA 4.421 4.421 4.519 -0.098 RESID 64 (D): CA 57.784 57.784 57.079 0.705 RESID 64 (D): CB 39.241 39.241 40.168 -0.927 RESID 64 (D): H 8.771 8.771 7.458 1.313 RESID 65 (L): N 119.722 119.722 121.045 -1.323 RESID 65 (L): HA 3.872 3.872 3.942 -0.070 RESID 65 (L): CA 58.251 58.251 57.869 0.382 RESID 65 (L): CB 41.490 41.490 41.633 -0.143 RESID 65 (L): H 7.850 7.850 7.507 0.343 RESID 66 (I): N 119.189 119.189 119.813 -0.624 RESID 66 (I): HA 3.398 3.398 3.850 -0.452 RESID 66 (I): CA 66.198 66.198 66.062 0.136 RESID 66 (I): CB 37.730 37.730 37.962 -0.232 RESID 66 (I): H 7.636 7.636 7.461 0.175 RESID 67 (E): N 123.166 123.166 117.696 5.470 RESID 67 (E): HA 3.995 3.995 4.033 -0.038 RESID 67 (E): CA 59.595 59.595 58.826 0.769 RESID 67 (E): CB 29.183 29.183 29.058 0.124 RESID 67 (E): H 8.512 8.512 7.947 0.565 RESID 68 (E): N 116.524 116.524 117.057 -0.533 RESID 68 (E): HA 4.295 4.295 4.292 0.003 RESID 68 (E): CA 55.778 55.778 56.424 -0.646 RESID 68 (E): CB 29.535 29.535 30.264 -0.729 RESID 68 (E): H 7.633 7.633 8.146 -0.513 RESID 69 (K): N 116.625 116.625 115.542 1.083 RESID 69 (K): HA 3.645 3.645 4.117 -0.472 RESID 69 (K): CA 57.369 57.369 56.889 0.480 RESID 69 (K): CB 29.800 29.800 29.524 0.276 RESID 69 (K): H 8.066 8.066 7.852 0.214 RESID 70 (D): N 122.727 122.727 118.959 3.768 RESID 70 (D): HA 5.040 5.040 4.911 0.129 RESID 70 (D): CA 51.396 51.396 53.304 -1.908 RESID 70 (D): CB 38.761 38.761 41.170 -2.409 RESID 70 (D): H 8.483 8.483 8.522 -0.039 RESID 71 (L): N 119.712 119.712 120.041 -0.329 RESID 71 (L): HA 3.881 3.881 3.857 0.024 RESID 71 (L): CA 56.512 56.512 57.244 -0.732 RESID 71 (L): CB 40.247 40.247 41.219 -0.973 RESID 71 (L): H 7.515 7.515 8.252 -0.737 RESID 72 (E): N 121.320 121.320 119.931 1.389 RESID 72 (E): HA 4.048 4.048 3.875 0.173 RESID 72 (E): CA 59.506 59.506 59.540 -0.034 RESID 72 (E): CB 29.319 29.319 29.291 0.028 RESID 72 (E): H 8.561 8.561 8.575 -0.014 RESID 73 (K): N 119.338 119.338 117.314 2.024 RESID 73 (K): HA 3.737 3.737 4.000 -0.263 RESID 73 (K): CA 59.508 59.508 58.127 1.381 RESID 73 (K): CB 32.369 32.369 32.125 0.244 RESID 73 (K): H 7.448 7.448 7.528 -0.080 RESID 74 (L): N 117.830 117.830 123.962 -6.132 RESID 74 (L): HA 3.880 3.880 4.027 -0.147 RESID 74 (L): CA 57.942 57.942 58.653 -0.711 RESID 74 (L): CB 41.496 41.496 41.834 -0.338 RESID 74 (L): H 7.516 7.516 7.497 0.019 RESID 75 (D): N 117.736 117.736 118.659 -0.923 RESID 75 (D): HA 4.242 4.242 4.435 -0.193 RESID 75 (D): CA 57.852 57.852 57.827 0.025 RESID 75 (D): CB 42.323 42.323 40.722 1.601 RESID 75 (D): H 7.828 7.828 7.945 -0.117 RESID 76 (L): N 116.254 116.254 120.340 -4.086 RESID 76 (L): HA 3.910 3.910 4.213 -0.303 RESID 76 (L): CA 57.957 57.957 57.651 0.305 RESID 76 (L): CB 41.827 41.827 42.029 -0.202 RESID 76 (L): H 7.454 7.454 7.360 0.094 RESID 77 (V): N 120.653 120.653 119.196 1.457 RESID 77 (V): HA 3.964 3.964 3.810 0.154 RESID 77 (V): CA 66.879 66.879 66.654 0.225 RESID 77 (V): CB 32.019 32.019 31.694 0.325 RESID 77 (V): H 8.626 8.626 8.682 -0.056 RESID 78 (I): N 122.189 122.189 120.508 1.681 RESID 78 (I): HA 3.986 3.986 3.986 -0.000 RESID 78 (I): CA 63.840 63.840 64.604 -0.764 RESID 78 (I): CB 35.672 35.672 36.960 -1.288 RESID 78 (I): H 8.755 8.755 8.959 -0.204 RESID 79 (K): N 119.030 119.030 120.182 -1.152 RESID 79 (K): HA 3.881 3.881 3.995 -0.114 RESID 79 (K): CA 60.438 60.438 58.959 1.479 RESID 79 (K): CB 32.622 32.622 31.664 0.958 RESID 79 (K): H 8.413 8.413 7.997 0.416 RESID 80 (Y): N 121.226 121.226 121.362 -0.136 RESID 80 (Y): HA 4.308 4.308 4.264 0.044 RESID 80 (Y): CA 62.004 62.004 61.284 0.720 RESID 80 (Y): CB 39.011 39.011 39.390 -0.379 RESID 80 (Y): H 8.205 8.205 7.745 0.460 RESID 81 (M): N 116.428 116.428 117.760 -1.332 RESID 81 (M): HA 3.711 3.711 4.147 -0.436 RESID 81 (M): CA 60.733 60.733 58.916 1.817 RESID 81 (M): CB 33.894 33.894 32.969 0.925 RESID 81 (M): H 8.578 8.578 8.633 -0.055 RESID 82 (K): N 119.778 119.778 119.113 0.665 RESID 82 (K): HA 2.693 2.693 3.345 -0.652 RESID 82 (K): CA 59.983 59.983 58.504 1.479 RESID 82 (K): CB 32.791 32.791 31.010 1.781 RESID 82 (K): H 8.594 8.594 8.346 0.248 RESID 83 (R): N 116.474 116.474 119.265 -2.791 RESID 83 (R): HA 3.854 3.854 4.053 -0.199 RESID 83 (R): CA 58.481 58.481 58.479 0.002 RESID 83 (R): CB 29.602 29.602 29.651 -0.049 RESID 83 (R): H 7.145 7.145 7.342 -0.197 RESID 84 (L): N 116.576 116.576 120.883 -4.307 RESID 84 (L): HA 3.828 3.828 3.911 -0.083 RESID 84 (L): CA 56.934 56.934 57.013 -0.079 RESID 84 (L): CB 43.039 43.039 41.948 1.091 RESID 84 (L): H 7.284 7.284 7.046 0.238 RESID 85 (M): N 115.841 115.841 114.517 1.324 RESID 85 (M): HA 3.756 3.756 3.657 0.099 RESID 85 (M): CA 59.260 59.260 58.399 0.861 RESID 85 (M): CB 32.487 32.487 32.411 0.076 RESID 85 (M): H 8.683 8.683 7.699 0.984 RESID 86 (Q): N 114.640 114.640 114.190 0.450 RESID 86 (Q): HA 4.361 4.361 4.147 0.214 RESID 86 (Q): CA 56.857 56.857 57.469 -0.612 RESID 86 (Q): CB 27.630 27.630 29.562 -1.932 RESID 86 (Q): H 7.513 7.513 7.393 0.120 RESID 87 (Q): N 117.352 117.352 116.934 0.418 RESID 87 (Q): HA 4.222 4.222 4.292 -0.070 RESID 87 (Q): CA 56.334 56.334 55.807 0.527 RESID 87 (Q): CB 29.139 29.139 29.022 0.117 RESID 87 (Q): H 7.277 7.277 7.480 -0.203 RESID 88 (S): N 113.778 113.778 114.508 -0.730 RESID 88 (S): HA 4.431 4.431 4.288 0.143 RESID 88 (S): CA 58.372 58.372 58.004 0.368 RESID 88 (S): CB 63.525 63.525 64.068 -0.543 RESID 88 (S): H 7.482 7.482 7.460 0.022 RESID 89 (V): N 120.934 120.934 118.148 2.786 RESID 89 (V): HA 4.163 4.163 4.118 0.045 RESID 89 (V): CA 62.661 62.661 63.313 -0.652 RESID 89 (V): CB 31.972 31.972 32.452 -0.480 RESID 89 (V): H 8.188 8.188 8.579 -0.391 RESID 90 (E): N 120.714 120.714 119.999 0.715 RESID 90 (E): HA 4.441 4.441 4.465 -0.024 RESID 90 (E): CA 55.945 55.945 55.814 0.131 RESID 90 (E): CB 29.607 29.607 30.415 -0.808 RESID 90 (E): H 8.411 8.411 8.076 0.335 RESID 91 (S): HA 4.451 4.451 4.300 0.151 RESID 91 (S): CA 59.681 59.681 60.326 -0.645 RESID 91 (S): CB 63.893 63.893 63.350 0.543 RESID 92 (V): HA 4.012 4.012 3.689 0.323 RESID 92 (V): CA 64.738 64.738 65.161 -0.423 RESID 92 (V): CB 31.013 31.013 31.413 -0.400 RESID 93 (W): N 121.614 121.614 119.126 2.488 RESID 93 (W): HA 4.499 4.499 4.296 0.203 RESID 93 (W): CA 59.676 59.676 60.153 -0.477 RESID 93 (W): CB 29.857 29.857 29.252 0.606 RESID 93 (W): H 7.551 7.551 7.496 0.055 RESID 94 (N): N 119.013 119.013 116.969 2.044 RESID 94 (N): HA 4.395 4.395 4.454 -0.059 RESID 94 (N): CA 57.238 57.238 57.071 0.167 RESID 94 (N): CB 38.747 38.747 38.464 0.283 RESID 94 (N): H 7.794 7.794 7.902 -0.108 RESID 95 (M): N 117.158 117.158 117.964 -0.806 RESID 95 (M): HA 4.346 4.346 4.389 -0.043 RESID 95 (M): CA 58.445 58.445 58.309 0.136 RESID 95 (M): CB 32.436 32.436 32.418 0.018 RESID 95 (M): H 7.751 7.751 7.565 0.186 RESID 96 (A): N 123.406 123.406 123.461 -0.055 RESID 96 (A): HA 4.207 4.207 4.132 0.075 RESID 96 (A): CA 55.445 55.445 55.339 0.106 RESID 96 (A): CB 17.505 17.505 18.135 -0.630 RESID 96 (A): H 7.920 7.920 7.916 0.004 RESID 97 (F): N 117.830 117.830 119.128 -1.298 RESID 97 (F): HA 4.204 4.204 4.335 -0.131 RESID 97 (F): CA 62.853 62.853 60.379 2.474 RESID 97 (F): CB 38.147 38.147 39.012 -0.865 RESID 97 (F): H 8.431 8.431 8.104 0.327 RESID 98 (D): N 118.570 118.570 119.912 -1.342 RESID 98 (D): HA 4.248 4.248 4.044 0.204 RESID 98 (D): CA 57.702 57.702 56.775 0.927 RESID 98 (D): CB 40.400 40.400 40.566 -0.166 RESID 98 (D): H 7.805 7.805 7.736 0.069 RESID 99 (F): N 119.874 119.874 120.890 -1.016 RESID 99 (F): HA 4.294 4.294 4.121 0.173 RESID 99 (F): CA 61.183 61.183 61.618 -0.435 RESID 99 (F): CB 39.482 39.482 39.228 0.254 RESID 99 (F): H 7.920 7.920 8.067 -0.147 RESID 100 (I): N 122.589 122.589 119.025 3.564 RESID 100 (I): HA 3.403 3.403 3.526 -0.123 RESID 100 (I): CA 66.097 66.097 65.564 0.533 RESID 100 (I): CB 38.692 38.692 37.949 0.743 RESID 100 (I): H 8.573 8.573 7.819 0.754 RESID 101 (L): N 119.531 119.531 120.277 -0.746 RESID 101 (L): HA 3.714 3.714 3.792 -0.078 RESID 101 (L): CA 57.998 57.998 58.125 -0.127 RESID 101 (L): CB 40.707 40.707 41.217 -0.510 RESID 101 (L): H 8.716 8.716 7.539 1.177 RESID 102 (D): N 118.371 118.371 118.496 -0.125 RESID 102 (D): HA 4.251 4.251 4.334 -0.083 RESID 102 (D): CA 57.493 57.493 56.766 0.727 RESID 102 (D): CB 40.779 40.779 40.654 0.125 RESID 102 (D): H 8.343 8.343 8.393 -0.050 RESID 103 (N): N 115.409 115.409 116.330 -0.921 RESID 103 (N): HA 4.133 4.133 4.635 -0.502 RESID 103 (N): CA 57.079 57.079 54.957 2.122 RESID 103 (N): CB 39.990 39.990 40.347 -0.357 RESID 103 (N): H 7.393 7.393 7.241 0.152 RESID 104 (V): N 119.972 119.972 122.457 -2.485 RESID 104 (V): HA 3.417 3.417 3.637 -0.220 RESID 104 (V): CA 66.949 66.949 67.324 -0.375 RESID 104 (V): CB 31.822 31.822 31.980 -0.158 RESID 104 (V): H 8.299 8.299 8.572 -0.273 RESID 105 (Q): N 118.449 118.449 117.865 0.584 RESID 105 (Q): HA 4.394 4.394 3.983 0.411 RESID 105 (Q): CA 59.020 59.020 58.794 0.226 RESID 105 (Q): CB 28.590 28.590 27.939 0.651 RESID 105 (Q): H 8.763 8.763 8.108 0.655 RESID 106 (V): N 118.643 118.643 119.942 -1.299 RESID 106 (V): HA 3.714 3.714 3.739 -0.025 RESID 106 (V): CA 66.408 66.408 66.125 0.283 RESID 106 (V): CB 31.697 31.697 31.520 0.177 RESID 106 (V): H 7.607 7.607 7.637 -0.030 RESID 107 (V): N 120.205 120.205 119.406 0.799 RESID 107 (V): HA 3.729 3.729 3.697 0.032 RESID 107 (V): CA 66.373 66.373 65.773 0.600 RESID 107 (V): CB 31.318 31.318 31.905 -0.588 RESID 107 (V): H 7.329 7.329 7.253 0.076 RESID 108 (L): N 123.706 123.706 118.937 4.769 RESID 108 (L): HA 4.023 4.023 4.227 -0.204 RESID 108 (L): CA 58.902 58.902 57.897 1.005 RESID 108 (L): CB 41.975 41.975 41.717 0.258 RESID 108 (L): H 8.742 8.742 8.274 0.468 RESID 109 (Q): N 119.622 119.622 119.008 0.614 RESID 109 (Q): HA 3.981 3.981 4.131 -0.150 RESID 109 (Q): CA 59.066 59.066 58.852 0.214 RESID 109 (Q): CB 28.267 28.267 28.749 -0.482 RESID 109 (Q): H 8.456 8.456 7.845 0.611 RESID 110 (Q): N 117.492 117.492 117.121 0.371 RESID 110 (Q): HA 4.074 4.074 4.073 0.001 RESID 110 (Q): CA 58.076 58.076 58.218 -0.142 RESID 110 (Q): CB 28.692 28.692 28.599 0.094 RESID 110 (Q): H 8.060 8.060 7.841 0.219 RESID 111 (T): N 112.944 112.944 114.223 -1.279 RESID 111 (T): HA 4.017 4.017 4.076 -0.059 RESID 111 (T): CA 65.020 65.020 64.427 0.593 RESID 111 (T): CB 69.543 69.543 69.643 -0.100 RESID 111 (T): H 7.934 7.934 7.536 0.398 RESID 112 (Y): N 118.273 118.273 117.628 0.645 RESID 112 (Y): HA 4.697 4.697 4.498 0.199 RESID 112 (Y): CA 58.420 58.420 58.330 0.090 RESID 112 (Y): CB 40.341 40.341 40.358 -0.017 RESID 112 (Y): H 8.404 8.404 8.079 0.325 RESID 113 (G): N 109.593 109.593 106.243 3.350 RESID 113 (G): CA 46.009 46.009 45.060 0.948 RESID 113 (G): H 7.990 7.990 7.892 0.098 RESID 114 (S): N 113.965 113.965 114.756 -0.791 RESID 114 (S): HA 4.630 4.630 4.660 -0.030 RESID 114 (S): CA 57.356 57.356 57.228 0.128 RESID 114 (S): CB 64.543 64.543 64.139 0.404 RESID 114 (S): H 7.636 7.636 8.065 -0.429 RESID 115 (T): N 110.456 110.456 111.011 -0.555 RESID 115 (T): HA 4.406 4.406 4.613 -0.207 RESID 115 (T): CA 61.125 61.125 60.871 0.254 RESID 115 (T): CB 70.288 70.288 71.019 -0.731 RESID 115 (T): H 7.828 7.828 7.947 -0.119 RESID 116 (L): N 123.832 123.832 121.633 2.199 RESID 116 (L): HA 4.306 4.306 4.541 -0.235 RESID 116 (L): CA 54.883 54.883 54.234 0.649 RESID 116 (L): CB 42.795 42.795 44.013 -1.218 RESID 116 (L): H 8.741 8.741 8.416 0.325 RESID 117 (K): N 124.713 124.713 124.964 -0.251 RESID 117 (K): HA 4.413 4.413 4.428 -0.015 RESID 117 (K): CA 55.551 55.551 55.910 -0.359 RESID 117 (K): CB 32.551 32.551 31.611 0.940 RESID 117 (K): H 8.479 8.479 8.546 -0.067 RESID 118 (V): N 122.419 122.419 122.395 0.024 RESID 118 (V): HA 4.242 4.242 4.563 -0.321 RESID 118 (V): CA 61.955 61.955 61.458 0.497 RESID 118 (V): CB 32.837 32.837 32.887 -0.050 RESID 118 (V): H 8.268 8.268 8.347 -0.079 N HA C CA CB H RESID 25 (P): ----- 0.253 ----- 0.301 1.294 ----- RESID 26 (N): -0.549 -0.289 ----- 0.486 1.647 0.969 RESID 27 (L): 0.549 -0.239 ----- -0.784 -0.217 -0.386 RESID 28 (A): -3.010 -0.266 ----- -0.679 1.942 0.299 RESID 29 (G): -0.355 ----- ----- 0.077 ----- -0.470 RESID 30 (A): 2.926 -0.429 ----- 1.444 -1.025 0.478 RESID 31 (V): -3.785 0.116 ----- -0.794 2.685 -0.239 RESID 32 (E): 2.645 -0.121 ----- -0.179 -1.203 0.674 RESID 33 (F): ----- 0.004 ----- -0.429 -1.012 ----- RESID 34 (S): -2.291 -0.065 ----- 0.461 -0.504 0.237 RESID 35 (D): 2.002 0.040 ----- 0.433 0.518 -1.336 RESID 36 (V): 3.556 -0.239 ----- 0.796 0.221 0.523 RESID 37 (K): -0.046 -0.111 ----- 0.900 0.841 0.619 RESID 38 (T): -1.122 -0.175 ----- 0.560 -0.055 -0.018 RESID 39 (L): 1.836 0.083 ----- 0.521 1.585 0.241 RESID 40 (L): -1.742 0.237 ----- 0.095 1.342 0.628 RESID 41 (K): -1.382 0.012 ----- 0.026 -0.945 0.135 RESID 42 (E): 5.428 -0.333 ----- 1.778 0.121 0.533 RESID 43 (W): 1.227 -1.440 ----- -1.756 -0.772 0.266 RESID 44 (I): -1.104 -0.933 ----- 1.473 0.574 0.061 RESID 45 (T): -5.254 -0.253 ----- -0.963 0.909 0.079 RESID 46 (T): -6.490 0.314 ----- -1.483 1.684 -0.701 RESID 47 (I): 3.390 0.159 ----- -2.489 -4.059 0.112 RESID 48 (S): -1.198 -0.237 ----- 0.230 -0.544 -0.290 RESID 49 (D): 0.159 0.100 ----- -0.302 0.217 -0.517 RESID 50 (P): ----- -0.285 ----- -0.606 -0.663 ----- RESID 51 (M): 0.634 -0.097 ----- 0.532 -0.948 1.160 RESID 52 (E): ----- -0.041 ----- -0.394 0.310 ----- RESID 53 (E): -1.906 -0.044 ----- 0.227 0.815 1.075 RESID 54 (D): -1.099 0.616 ----- 0.871 1.848 -0.920 RESID 55 (I): 1.590 -0.032 ----- 1.552 -0.018 0.072 RESID 56 (L): -3.221 0.000 ----- -0.466 0.638 -0.074 RESID 57 (Q): 2.309 0.024 ----- 1.485 -0.300 0.003 RESID 58 (V): 4.040 -0.179 ----- 0.810 -0.387 -0.269 RESID 59 (V): -0.244 -0.349 ----- 1.207 0.167 0.664 RESID 60 (R): 2.204 -0.055 ----- -0.143 0.159 0.317 RESID 61 (Y): -0.899 0.247 ----- -0.735 -0.196 0.349 RESID 62 (C): -2.672 -0.239 ----- 0.235 -0.698 -0.169 RESID 63 (T): -0.010 -0.178 ----- 1.315 0.048 0.047 RESID 64 (D): 4.982 -0.098 ----- 0.705 -0.927 1.313 RESID 65 (L): -1.323 -0.070 ----- 0.382 -0.143 0.343 RESID 66 (I): -0.624 -0.452 ----- 0.136 -0.232 0.175 RESID 67 (E): 5.470 -0.038 ----- 0.769 0.124 0.565 RESID 68 (E): -0.533 0.003 ----- -0.646 -0.729 -0.513 RESID 69 (K): 1.083 -0.472 ----- 0.480 0.276 0.214 RESID 70 (D): 3.768 0.129 ----- -1.908 -2.409 -0.039 RESID 71 (L): -0.329 0.024 ----- -0.732 -0.973 -0.737 RESID 72 (E): 1.389 0.173 ----- -0.034 0.028 -0.014 RESID 73 (K): 2.024 -0.263 ----- 1.381 0.244 -0.080 RESID 74 (L): -6.132 -0.147 ----- -0.711 -0.338 0.019 RESID 75 (D): -0.923 -0.193 ----- 0.025 1.601 -0.117 RESID 76 (L): -4.086 -0.303 ----- 0.305 -0.202 0.094 RESID 77 (V): 1.457 0.154 ----- 0.225 0.325 -0.056 RESID 78 (I): 1.681 -0.000 ----- -0.764 -1.288 -0.204 RESID 79 (K): -1.152 -0.114 ----- 1.479 0.958 0.416 RESID 80 (Y): -0.136 0.044 ----- 0.720 -0.379 0.460 RESID 81 (M): -1.332 -0.436 ----- 1.817 0.925 -0.055 RESID 82 (K): 0.665 -0.652 ----- 1.479 1.781 0.248 RESID 83 (R): -2.791 -0.199 ----- 0.002 -0.049 -0.197 RESID 84 (L): -4.307 -0.083 ----- -0.079 1.091 0.238 RESID 85 (M): 1.324 0.099 ----- 0.861 0.076 0.984 RESID 86 (Q): 0.450 0.214 ----- -0.612 -1.932 0.120 RESID 87 (Q): 0.418 -0.070 ----- 0.527 0.117 -0.203 RESID 88 (S): -0.730 0.143 ----- 0.368 -0.543 0.022 RESID 89 (V): 2.786 0.045 ----- -0.652 -0.480 -0.391 RESID 90 (E): 0.715 -0.024 ----- 0.131 -0.808 0.335 RESID 91 (S): ----- 0.151 ----- -0.645 0.543 ----- RESID 92 (V): ----- 0.323 ----- -0.423 -0.400 ----- RESID 93 (W): 2.488 0.203 ----- -0.477 0.606 0.055 RESID 94 (N): 2.044 -0.059 ----- 0.167 0.283 -0.108 RESID 95 (M): -0.806 -0.043 ----- 0.136 0.018 0.186 RESID 96 (A): -0.055 0.075 ----- 0.106 -0.630 0.004 RESID 97 (F): -1.298 -0.131 ----- 2.474 -0.865 0.327 RESID 98 (D): -1.342 0.204 ----- 0.927 -0.166 0.069 RESID 99 (F): -1.016 0.173 ----- -0.435 0.254 -0.147 RESID 100 (I): 3.564 -0.123 ----- 0.533 0.743 0.754 RESID 101 (L): -0.746 -0.078 ----- -0.127 -0.510 1.177 RESID 102 (D): -0.125 -0.083 ----- 0.727 0.125 -0.050 RESID 103 (N): -0.921 -0.502 ----- 2.122 -0.357 0.152 RESID 104 (V): -2.485 -0.220 ----- -0.375 -0.158 -0.273 RESID 105 (Q): 0.584 0.411 ----- 0.226 0.651 0.655 RESID 106 (V): -1.299 -0.025 ----- 0.283 0.177 -0.030 RESID 107 (V): 0.799 0.032 ----- 0.600 -0.588 0.076 RESID 108 (L): 4.769 -0.204 ----- 1.005 0.258 0.468 RESID 109 (Q): 0.614 -0.150 ----- 0.214 -0.482 0.611 RESID 110 (Q): 0.371 0.001 ----- -0.142 0.094 0.219 RESID 111 (T): -1.279 -0.059 ----- 0.593 -0.100 0.398 RESID 112 (Y): 0.645 0.199 ----- 0.090 -0.017 0.325 RESID 113 (G): 3.350 ----- ----- 0.948 ----- 0.098 RESID 114 (S): -0.791 -0.030 ----- 0.128 0.404 -0.429 RESID 115 (T): -0.555 -0.207 ----- 0.254 -0.731 -0.119 RESID 116 (L): 2.199 -0.235 ----- 0.649 -1.218 0.325 RESID 117 (K): -0.251 -0.015 ----- -0.359 0.940 -0.067 RESID 118 (V): 0.024 -0.321 ----- 0.497 -0.050 -0.079 DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 89 Average Difference: -0.082 +/- 2.383 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 97 Average Difference: 0.070 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 95 Average Difference: -0.227 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 93 Average Difference: -0.003 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 89 Average Difference: -0.128 +/- 0.451 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 123.948 -0.640 RESID 24 (A): HA 4.544 4.544 4.802 -0.258 RESID 24 (A): CA 50.311 50.311 50.068 0.243 RESID 24 (A): CB 18.597 18.597 19.262 -0.665 RESID 24 (A): H 7.820 7.820 8.228 -0.408 RESID 25 (P): HA 4.638 4.638 4.376 0.262 RESID 25 (P): CA 63.251 63.251 62.912 0.339 RESID 25 (P): CB 31.862 31.862 30.410 1.452 RESID 26 (N): N 120.016 120.016 121.043 -1.027 RESID 26 (N): HA 5.227 5.227 5.577 -0.350 RESID 26 (N): CA 52.623 52.623 52.192 0.431 RESID 26 (N): CB 44.139 44.139 42.167 1.972 RESID 26 (N): H 9.079 9.079 8.135 0.944 RESID 27 (L): N 123.375 123.375 124.260 -0.885 RESID 27 (L): HA 4.237 4.237 4.403 -0.166 RESID 27 (L): CA 52.303 52.303 53.146 -0.843 RESID 27 (L): CB 42.817 42.817 42.489 0.328 RESID 27 (L): H 8.098 8.098 8.573 -0.475 RESID 28 (A): N 126.889 126.889 130.647 -3.758 RESID 28 (A): HA 3.674 3.674 3.906 -0.232 RESID 28 (A): CA 52.381 52.381 53.181 -0.800 RESID 28 (A): CB 18.929 18.929 17.009 1.920 RESID 28 (A): H 9.215 9.215 8.926 0.289 RESID 29 (G): N 102.532 102.532 102.333 0.199 RESID 29 (G): CA 44.838 44.838 44.718 0.120 RESID 29 (G): H 7.943 7.943 8.478 -0.535 RESID 30 (A): N 125.002 125.002 122.020 2.982 RESID 30 (A): HA 4.251 4.251 4.727 -0.476 RESID 30 (A): CA 52.148 52.148 50.645 1.503 RESID 30 (A): CB 19.434 19.434 20.486 -1.052 RESID 30 (A): H 8.040 8.040 7.567 0.473 RESID 31 (V): N 119.492 119.492 123.815 -4.323 RESID 31 (V): HA 4.268 4.268 4.163 0.105 RESID 31 (V): CA 62.397 62.397 63.646 -1.249 RESID 31 (V): CB 34.958 34.958 32.643 2.315 RESID 31 (V): H 8.415 8.415 8.591 -0.176 RESID 32 (E): N 122.142 122.142 118.921 3.221 RESID 32 (E): HA 4.274 4.274 4.325 -0.051 RESID 32 (E): CA 56.196 56.196 56.618 -0.422 RESID 32 (E): CB 29.339 29.339 30.573 -1.234 RESID 32 (E): H 8.757 8.757 7.902 0.855 RESID 33 (F): HA 4.255 4.255 4.196 0.059 RESID 33 (F): CA 61.336 61.336 61.670 -0.334 RESID 33 (F): CB 38.644 38.644 39.476 -0.832 RESID 34 (S): N 112.028 112.028 114.381 -2.353 RESID 34 (S): HA 3.652 3.652 3.756 -0.104 RESID 34 (S): CA 61.642 61.642 61.486 0.156 RESID 34 (S): CB 61.807 61.807 62.014 -0.207 RESID 34 (S): H 8.902 8.902 8.437 0.465 RESID 35 (D): N 121.321 121.321 117.887 3.434 RESID 35 (D): HA 4.498 4.498 4.550 -0.052 RESID 35 (D): CA 56.560 56.560 56.467 0.093 RESID 35 (D): CB 41.227 41.227 40.613 0.614 RESID 35 (D): H 6.930 6.930 8.313 -1.383 RESID 36 (V): N 123.532 123.532 119.611 3.921 RESID 36 (V): HA 3.248 3.248 3.606 -0.358 RESID 36 (V): CA 67.358 67.358 64.866 2.492 RESID 36 (V): CB 32.092 32.092 31.475 0.617 RESID 36 (V): H 8.014 8.014 7.257 0.757 RESID 37 (K): N 118.036 118.036 118.260 -0.224 RESID 37 (K): HA 3.467 3.467 3.689 -0.222 RESID 37 (K): CA 60.249 60.249 59.429 0.820 RESID 37 (K): CB 31.309 31.309 30.543 0.766 RESID 37 (K): H 8.384 8.384 8.123 0.261 RESID 38 (T): N 115.765 115.765 117.396 -1.631 RESID 38 (T): HA 3.872 3.872 4.056 -0.184 RESID 38 (T): CA 66.652 66.652 66.375 0.277 RESID 38 (T): CB 68.664 68.664 68.737 -0.073 RESID 38 (T): H 7.344 7.344 7.311 0.033 RESID 39 (L): N 123.362 123.362 121.625 1.737 RESID 39 (L): HA 4.347 4.347 4.387 -0.040 RESID 39 (L): CA 58.257 58.257 57.786 0.471 RESID 39 (L): CB 43.306 43.306 41.727 1.579 RESID 39 (L): H 7.701 7.701 7.378 0.323 RESID 40 (L): N 118.128 118.128 119.417 -1.289 RESID 40 (L): HA 4.375 4.375 4.152 0.223 RESID 40 (L): CA 58.311 58.311 58.126 0.186 RESID 40 (L): CB 42.788 42.788 41.517 1.271 RESID 40 (L): H 8.434 8.434 7.838 0.596 RESID 41 (K): N 117.838 117.838 119.386 -1.548 RESID 41 (K): HA 3.862 3.862 3.848 0.014 RESID 41 (K): CA 59.896 59.896 59.833 0.063 RESID 41 (K): CB 31.696 31.696 32.639 -0.944 RESID 41 (K): H 8.571 8.571 8.333 0.238 RESID 42 (E): N 122.248 122.248 116.719 5.529 RESID 42 (E): HA 3.891 3.891 4.224 -0.333 RESID 42 (E): CA 59.946 59.946 58.179 1.767 RESID 42 (E): CB 29.603 29.603 29.494 0.109 RESID 42 (E): H 8.276 8.276 7.830 0.446 RESID 43 (W): N 123.115 123.115 121.911 1.204 RESID 43 (W): HA 3.025 3.025 4.472 -1.447 RESID 43 (W): CA 58.805 58.805 60.464 -1.659 RESID 43 (W): CB 28.652 28.652 29.392 -0.740 RESID 43 (W): H 8.318 8.318 7.990 0.328 RESID 44 (I): N 112.941 112.941 113.700 -0.759 RESID 44 (I): HA 2.539 2.539 3.485 -0.946 RESID 44 (I): CA 62.441 62.441 60.967 1.474 RESID 44 (I): CB 38.393 38.393 37.747 0.646 RESID 44 (I): H 7.567 7.567 7.368 0.199 RESID 45 (T): N 106.451 106.451 112.043 -5.592 RESID 45 (T): HA 4.080 4.080 4.295 -0.215 RESID 45 (T): CA 63.681 63.681 64.546 -0.865 RESID 45 (T): CB 70.147 70.147 69.713 0.434 RESID 45 (T): H 7.653 7.653 7.569 0.084 RESID 46 (T): N 110.600 110.600 115.440 -4.840 RESID 46 (T): HA 4.557 4.557 4.255 0.302 RESID 46 (T): CA 62.972 62.972 64.584 -1.611 RESID 46 (T): CB 71.039 71.039 69.263 1.776 RESID 46 (T): H 7.502 7.502 8.159 -0.657 RESID 47 (I): N 124.370 124.370 121.160 3.210 RESID 47 (I): HA 4.473 4.473 4.348 0.125 RESID 47 (I): CA 58.603 58.603 60.699 -2.096 RESID 47 (I): CB 36.501 36.501 41.014 -4.513 RESID 47 (I): H 7.533 7.533 7.356 0.177 RESID 48 (S): N 119.846 119.846 120.952 -1.106 RESID 48 (S): HA 4.498 4.498 4.796 -0.298 RESID 48 (S): CA 59.280 59.280 59.548 -0.268 RESID 48 (S): CB 63.813 63.813 64.340 -0.527 RESID 48 (S): H 8.423 8.423 8.716 -0.293 RESID 49 (D): N 119.475 119.475 122.077 -2.602 RESID 49 (D): HA 4.799 4.799 4.687 0.112 RESID 49 (D): CA 50.804 50.804 50.628 0.176 RESID 49 (D): CB 41.481 41.481 41.231 0.250 RESID 49 (D): H 7.298 7.298 7.862 -0.564 RESID 50 (P): HA 4.168 4.168 4.595 -0.427 RESID 50 (P): CA 61.912 61.912 62.569 -0.657 RESID 50 (P): CB 31.747 31.747 32.293 -0.546 RESID 51 (M): N 121.983 121.983 121.891 0.092 RESID 51 (M): HA 4.492 4.492 4.651 -0.159 RESID 51 (M): CA 55.165 55.165 54.690 0.475 RESID 51 (M): CB 33.974 33.974 35.157 -1.183 RESID 51 (M): H 9.258 9.258 8.136 1.122 RESID 52 (E): HA 3.832 3.832 3.742 0.090 RESID 52 (E): CA 60.499 60.499 60.204 0.295 RESID 52 (E): CB 29.723 29.723 29.023 0.700 RESID 53 (E): N 116.755 116.755 118.711 -1.956 RESID 53 (E): HA 4.065 4.065 4.083 -0.018 RESID 53 (E): CA 60.171 60.171 59.644 0.527 RESID 53 (E): CB 29.644 29.644 28.930 0.714 RESID 53 (E): H 9.834 9.834 8.567 1.267 RESID 54 (D): N 117.972 117.972 117.686 0.286 RESID 54 (D): HA 4.998 4.998 4.357 0.641 RESID 54 (D): CA 58.061 58.061 56.919 1.142 RESID 54 (D): CB 42.266 42.266 40.469 1.797 RESID 54 (D): H 7.348 7.348 8.493 -1.145 RESID 55 (I): N 122.004 122.004 120.214 1.790 RESID 55 (I): HA 3.935 3.935 3.985 -0.050 RESID 55 (I): CA 66.531 66.531 64.886 1.645 RESID 55 (I): CB 38.139 38.139 38.282 -0.143 RESID 55 (I): H 8.081 8.081 7.778 0.303 RESID 56 (L): N 117.547 117.547 121.312 -3.765 RESID 56 (L): HA 4.150 4.150 4.130 0.020 RESID 56 (L): CA 57.935 57.935 58.300 -0.365 RESID 56 (L): CB 40.977 40.977 40.289 0.688 RESID 56 (L): H 8.770 8.770 8.422 0.348 RESID 57 (Q): N 119.917 119.917 117.766 2.151 RESID 57 (Q): HA 4.066 4.066 4.049 0.017 RESID 57 (Q): CA 60.371 60.371 58.990 1.381 RESID 57 (Q): CB 27.940 27.940 28.317 -0.377 RESID 57 (Q): H 7.734 7.734 7.736 -0.002 RESID 58 (V): N 122.347 122.347 118.356 3.991 RESID 58 (V): HA 3.615 3.615 3.869 -0.254 RESID 58 (V): CA 67.230 67.230 64.845 2.385 RESID 58 (V): CB 31.272 31.272 30.807 0.465 RESID 58 (V): H 7.727 7.727 8.100 -0.373 RESID 59 (V): N 121.131 121.131 121.437 -0.306 RESID 59 (V): HA 3.406 3.406 3.744 -0.338 RESID 59 (V): CA 68.048 68.048 66.869 1.179 RESID 59 (V): CB 31.542 31.542 31.328 0.214 RESID 59 (V): H 8.341 8.341 7.505 0.836 RESID 60 (R): N 120.942 120.942 118.766 2.176 RESID 60 (R): HA 4.115 4.115 4.176 -0.061 RESID 60 (R): CA 58.413 58.413 58.583 -0.170 RESID 60 (R): CB 29.741 29.741 29.663 0.078 RESID 60 (R): H 8.457 8.457 8.028 0.429 RESID 61 (Y): N 120.718 120.718 121.546 -0.828 RESID 61 (Y): HA 4.566 4.566 4.324 0.242 RESID 61 (Y): CA 60.754 60.754 61.627 -0.873 RESID 61 (Y): CB 38.353 38.353 38.758 -0.405 RESID 61 (Y): H 7.833 7.833 7.543 0.290 RESID 62 (C): N 114.924 114.924 117.548 -2.624 RESID 62 (C): HA 3.673 3.673 3.992 -0.319 RESID 62 (C): CA 64.281 64.281 62.321 1.960 RESID 62 (C): CB 27.717 27.717 27.189 0.528 RESID 62 (C): H 8.079 8.079 8.290 -0.211 RESID 63 (T): N 114.103 114.103 113.452 0.651 RESID 63 (T): HA 3.852 3.852 3.992 -0.140 RESID 63 (T): CA 66.871 66.871 66.340 0.531 RESID 63 (T): CB 67.762 67.762 68.158 -0.396 RESID 63 (T): H 8.721 8.721 8.489 0.232 RESID 64 (D): N 126.664 126.664 121.396 5.268 RESID 64 (D): HA 4.421 4.421 4.560 -0.139 RESID 64 (D): CA 57.784 57.784 56.771 1.013 RESID 64 (D): CB 39.241 39.241 40.165 -0.924 RESID 64 (D): H 8.771 8.771 7.386 1.385 RESID 65 (L): N 119.722 119.722 121.044 -1.322 RESID 65 (L): HA 3.872 3.872 3.974 -0.102 RESID 65 (L): CA 58.251 58.251 57.981 0.270 RESID 65 (L): CB 41.490 41.490 41.499 -0.009 RESID 65 (L): H 7.850 7.850 7.506 0.344 RESID 66 (I): N 119.189 119.189 119.422 -0.233 RESID 66 (I): HA 3.398 3.398 3.883 -0.485 RESID 66 (I): CA 66.198 66.198 65.731 0.467 RESID 66 (I): CB 37.730 37.730 38.062 -0.332 RESID 66 (I): H 7.636 7.636 7.493 0.143 RESID 67 (E): N 123.166 123.166 118.439 4.727 RESID 67 (E): HA 3.995 3.995 4.079 -0.084 RESID 67 (E): CA 59.595 59.595 58.374 1.221 RESID 67 (E): CB 29.183 29.183 29.509 -0.327 RESID 67 (E): H 8.512 8.512 7.769 0.743 RESID 68 (E): N 116.524 116.524 117.072 -0.548 RESID 68 (E): HA 4.295 4.295 4.296 -0.001 RESID 68 (E): CA 55.778 55.778 56.149 -0.371 RESID 68 (E): CB 29.535 29.535 29.687 -0.152 RESID 68 (E): H 7.633 7.633 8.064 -0.431 RESID 69 (K): N 116.625 116.625 115.213 1.412 RESID 69 (K): HA 3.645 3.645 4.114 -0.469 RESID 69 (K): CA 57.369 57.369 57.085 0.284 RESID 69 (K): CB 29.800 29.800 29.549 0.251 RESID 69 (K): H 8.066 8.066 7.880 0.186 RESID 70 (D): N 122.727 122.727 118.859 3.868 RESID 70 (D): HA 5.040 5.040 4.885 0.155 RESID 70 (D): CA 51.396 51.396 53.446 -2.050 RESID 70 (D): CB 38.761 38.761 40.972 -2.211 RESID 70 (D): H 8.483 8.483 8.556 -0.073 RESID 71 (L): N 119.712 119.712 120.483 -0.771 RESID 71 (L): HA 3.881 3.881 3.806 0.075 RESID 71 (L): CA 56.512 56.512 57.584 -1.071 RESID 71 (L): CB 40.247 40.247 41.127 -0.879 RESID 71 (L): H 7.515 7.515 8.212 -0.697 RESID 72 (E): N 121.320 121.320 120.011 1.309 RESID 72 (E): HA 4.048 4.048 3.852 0.196 RESID 72 (E): CA 59.506 59.506 59.479 0.027 RESID 72 (E): CB 29.319 29.319 29.250 0.069 RESID 72 (E): H 8.561 8.561 8.595 -0.034 RESID 73 (K): N 119.338 119.338 118.054 1.284 RESID 73 (K): HA 3.737 3.737 3.902 -0.165 RESID 73 (K): CA 59.508 59.508 58.345 1.163 RESID 73 (K): CB 32.369 32.369 32.282 0.087 RESID 73 (K): H 7.448 7.448 7.594 -0.146 RESID 74 (L): N 117.830 117.830 123.856 -6.026 RESID 74 (L): HA 3.880 3.880 4.029 -0.149 RESID 74 (L): CA 57.942 57.942 58.432 -0.490 RESID 74 (L): CB 41.496 41.496 41.741 -0.245 RESID 74 (L): H 7.516 7.516 7.436 0.080 RESID 75 (D): N 117.736 117.736 118.791 -1.055 RESID 75 (D): HA 4.242 4.242 4.383 -0.141 RESID 75 (D): CA 57.852 57.852 57.557 0.295 RESID 75 (D): CB 42.323 42.323 40.728 1.595 RESID 75 (D): H 7.828 7.828 8.021 -0.193 RESID 76 (L): N 116.254 116.254 119.686 -3.432 RESID 76 (L): HA 3.910 3.910 4.153 -0.243 RESID 76 (L): CA 57.957 57.957 57.663 0.294 RESID 76 (L): CB 41.827 41.827 41.960 -0.133 RESID 76 (L): H 7.454 7.454 7.256 0.198 RESID 77 (V): N 120.653 120.653 118.852 1.801 RESID 77 (V): HA 3.964 3.964 3.980 -0.016 RESID 77 (V): CA 66.879 66.879 65.883 0.996 RESID 77 (V): CB 32.019 32.019 31.058 0.961 RESID 77 (V): H 8.626 8.626 8.412 0.214 RESID 78 (I): N 122.189 122.189 121.079 1.110 RESID 78 (I): HA 3.986 3.986 4.006 -0.020 RESID 78 (I): CA 63.840 63.840 64.372 -0.532 RESID 78 (I): CB 35.672 35.672 37.089 -1.417 RESID 78 (I): H 8.755 8.755 9.014 -0.259 RESID 79 (K): N 119.030 119.030 120.329 -1.299 RESID 79 (K): HA 3.881 3.881 4.003 -0.122 RESID 79 (K): CA 60.438 60.438 59.047 1.391 RESID 79 (K): CB 32.622 32.622 31.664 0.958 RESID 79 (K): H 8.413 8.413 8.029 0.384 RESID 80 (Y): N 121.226 121.226 121.293 -0.067 RESID 80 (Y): HA 4.308 4.308 4.251 0.057 RESID 80 (Y): CA 62.004 62.004 61.398 0.606 RESID 80 (Y): CB 39.011 39.011 39.387 -0.376 RESID 80 (Y): H 8.205 8.205 7.796 0.409 RESID 81 (M): N 116.428 116.428 117.639 -1.211 RESID 81 (M): HA 3.711 3.711 4.126 -0.415 RESID 81 (M): CA 60.733 60.733 58.895 1.838 RESID 81 (M): CB 33.894 33.894 32.929 0.965 RESID 81 (M): H 8.578 8.578 8.339 0.239 RESID 82 (K): N 119.778 119.778 119.257 0.521 RESID 82 (K): HA 2.693 2.693 3.303 -0.610 RESID 82 (K): CA 59.983 59.983 58.550 1.433 RESID 82 (K): CB 32.791 32.791 31.151 1.640 RESID 82 (K): H 8.594 8.594 8.428 0.166 RESID 83 (R): N 116.474 116.474 119.252 -2.778 RESID 83 (R): HA 3.854 3.854 4.059 -0.205 RESID 83 (R): CA 58.481 58.481 58.515 -0.034 RESID 83 (R): CB 29.602 29.602 29.703 -0.101 RESID 83 (R): H 7.145 7.145 7.350 -0.205 RESID 84 (L): N 116.576 116.576 121.015 -4.439 RESID 84 (L): HA 3.828 3.828 3.922 -0.094 RESID 84 (L): CA 56.934 56.934 57.119 -0.185 RESID 84 (L): CB 43.039 43.039 41.902 1.137 RESID 84 (L): H 7.284 7.284 7.061 0.223 RESID 85 (M): N 115.841 115.841 114.899 0.942 RESID 85 (M): HA 3.756 3.756 3.626 0.130 RESID 85 (M): CA 59.260 59.260 58.224 1.036 RESID 85 (M): CB 32.487 32.487 32.318 0.169 RESID 85 (M): H 8.683 8.683 7.868 0.815 RESID 86 (Q): N 114.640 114.640 114.485 0.155 RESID 86 (Q): HA 4.361 4.361 4.130 0.231 RESID 86 (Q): CA 56.857 56.857 57.442 -0.585 RESID 86 (Q): CB 27.630 27.630 29.340 -1.710 RESID 86 (Q): H 7.513 7.513 7.490 0.023 RESID 87 (Q): N 117.352 117.352 116.923 0.429 RESID 87 (Q): HA 4.222 4.222 4.113 0.109 RESID 87 (Q): CA 56.334 56.334 56.754 -0.420 RESID 87 (Q): CB 29.139 29.139 28.663 0.476 RESID 87 (Q): H 7.277 7.277 7.514 -0.237 RESID 88 (S): N 113.778 113.778 116.514 -2.736 RESID 88 (S): HA 4.431 4.431 4.250 0.181 RESID 88 (S): CA 58.372 58.372 59.652 -1.280 RESID 88 (S): CB 63.525 63.525 63.678 -0.153 RESID 88 (S): H 7.482 7.482 7.819 -0.337 RESID 89 (V): N 120.934 120.934 118.617 2.317 RESID 89 (V): HA 4.163 4.163 4.155 0.008 RESID 89 (V): CA 62.661 62.661 63.504 -0.843 RESID 89 (V): CB 31.972 31.972 32.858 -0.886 RESID 89 (V): H 8.188 8.188 8.446 -0.258 RESID 90 (E): N 120.714 120.714 120.204 0.510 RESID 90 (E): HA 4.441 4.441 4.431 0.010 RESID 90 (E): CA 55.945 55.945 56.040 -0.095 RESID 90 (E): CB 29.607 29.607 29.584 0.023 RESID 90 (E): H 8.411 8.411 8.206 0.205 RESID 91 (S): HA 4.451 4.451 4.277 0.174 RESID 91 (S): CA 59.681 59.681 61.018 -1.337 RESID 91 (S): CB 63.893 63.893 63.367 0.526 RESID 92 (V): HA 4.012 4.012 3.804 0.208 RESID 92 (V): CA 64.738 64.738 64.348 0.390 RESID 92 (V): CB 31.013 31.013 30.841 0.172 RESID 93 (W): N 121.614 121.614 119.263 2.351 RESID 93 (W): HA 4.499 4.499 4.277 0.222 RESID 93 (W): CA 59.676 59.676 60.262 -0.586 RESID 93 (W): CB 29.857 29.857 29.099 0.758 RESID 93 (W): H 7.551 7.551 7.422 0.129 RESID 94 (N): N 119.013 119.013 117.450 1.563 RESID 94 (N): HA 4.395 4.395 4.519 -0.124 RESID 94 (N): CA 57.238 57.238 56.954 0.284 RESID 94 (N): CB 38.747 38.747 38.586 0.161 RESID 94 (N): H 7.794 7.794 8.432 -0.638 RESID 95 (M): N 117.158 117.158 118.859 -1.701 RESID 95 (M): HA 4.346 4.346 4.363 -0.017 RESID 95 (M): CA 58.445 58.445 58.629 -0.184 RESID 95 (M): CB 32.436 32.436 32.521 -0.085 RESID 95 (M): H 7.751 7.751 7.508 0.243 RESID 96 (A): N 123.406 123.406 122.952 0.454 RESID 96 (A): HA 4.207 4.207 4.138 0.069 RESID 96 (A): CA 55.445 55.445 55.280 0.165 RESID 96 (A): CB 17.505 17.505 18.145 -0.641 RESID 96 (A): H 7.920 7.920 7.892 0.028 RESID 97 (F): N 117.830 117.830 119.170 -1.340 RESID 97 (F): HA 4.204 4.204 4.359 -0.155 RESID 97 (F): CA 62.853 62.853 60.345 2.508 RESID 97 (F): CB 38.147 38.147 39.033 -0.886 RESID 97 (F): H 8.431 8.431 8.068 0.363 RESID 98 (D): N 118.570 118.570 119.783 -1.213 RESID 98 (D): HA 4.248 4.248 4.103 0.145 RESID 98 (D): CA 57.702 57.702 57.295 0.407 RESID 98 (D): CB 40.400 40.400 40.772 -0.372 RESID 98 (D): H 7.805 7.805 7.753 0.052 RESID 99 (F): N 119.874 119.874 120.951 -1.077 RESID 99 (F): HA 4.294 4.294 4.169 0.125 RESID 99 (F): CA 61.183 61.183 61.651 -0.468 RESID 99 (F): CB 39.482 39.482 39.287 0.195 RESID 99 (F): H 7.920 7.920 8.070 -0.150 RESID 100 (I): N 122.589 122.589 119.005 3.584 RESID 100 (I): HA 3.403 3.403 3.496 -0.093 RESID 100 (I): CA 66.097 66.097 65.478 0.619 RESID 100 (I): CB 38.692 38.692 37.962 0.730 RESID 100 (I): H 8.573 8.573 7.853 0.720 RESID 101 (L): N 119.531 119.531 120.179 -0.648 RESID 101 (L): HA 3.714 3.714 3.819 -0.105 RESID 101 (L): CA 57.998 57.998 57.970 0.028 RESID 101 (L): CB 40.707 40.707 41.326 -0.619 RESID 101 (L): H 8.716 8.716 7.489 1.227 RESID 102 (D): N 118.371 118.371 119.190 -0.819 RESID 102 (D): HA 4.251 4.251 4.325 -0.074 RESID 102 (D): CA 57.493 57.493 56.822 0.671 RESID 102 (D): CB 40.779 40.779 40.776 0.003 RESID 102 (D): H 8.343 8.343 8.245 0.098 RESID 103 (N): N 115.409 115.409 115.446 -0.037 RESID 103 (N): HA 4.133 4.133 4.623 -0.490 RESID 103 (N): CA 57.079 57.079 55.281 1.798 RESID 103 (N): CB 39.990 39.990 39.884 0.106 RESID 103 (N): H 7.393 7.393 7.261 0.132 RESID 104 (V): N 119.972 119.972 122.132 -2.160 RESID 104 (V): HA 3.417 3.417 3.697 -0.280 RESID 104 (V): CA 66.949 66.949 67.025 -0.076 RESID 104 (V): CB 31.822 31.822 31.840 -0.018 RESID 104 (V): H 8.299 8.299 8.526 -0.227 RESID 105 (Q): N 118.449 118.449 118.123 0.326 RESID 105 (Q): HA 4.394 4.394 3.954 0.440 RESID 105 (Q): CA 59.020 59.020 58.727 0.293 RESID 105 (Q): CB 28.590 28.590 27.829 0.761 RESID 105 (Q): H 8.763 8.763 7.983 0.780 RESID 106 (V): N 118.643 118.643 119.810 -1.167 RESID 106 (V): HA 3.714 3.714 3.786 -0.072 RESID 106 (V): CA 66.408 66.408 66.276 0.132 RESID 106 (V): CB 31.697 31.697 31.359 0.338 RESID 106 (V): H 7.607 7.607 7.619 -0.012 RESID 107 (V): N 120.205 120.205 120.291 -0.086 RESID 107 (V): HA 3.729 3.729 3.750 -0.021 RESID 107 (V): CA 66.373 66.373 65.644 0.729 RESID 107 (V): CB 31.318 31.318 31.410 -0.092 RESID 107 (V): H 7.329 7.329 7.379 -0.050 RESID 108 (L): N 123.706 123.706 119.989 3.717 RESID 108 (L): HA 4.023 4.023 4.241 -0.218 RESID 108 (L): CA 58.902 58.902 58.229 0.673 RESID 108 (L): CB 41.975 41.975 41.233 0.742 RESID 108 (L): H 8.742 8.742 8.353 0.389 RESID 109 (Q): N 119.622 119.622 118.816 0.806 RESID 109 (Q): HA 3.981 3.981 4.193 -0.212 RESID 109 (Q): CA 59.066 59.066 58.969 0.097 RESID 109 (Q): CB 28.267 28.267 28.669 -0.402 RESID 109 (Q): H 8.456 8.456 7.897 0.559 RESID 110 (Q): N 117.492 117.492 117.206 0.286 RESID 110 (Q): HA 4.074 4.074 4.085 -0.011 RESID 110 (Q): CA 58.076 58.076 58.135 -0.059 RESID 110 (Q): CB 28.692 28.692 28.576 0.116 RESID 110 (Q): H 8.060 8.060 7.890 0.170 RESID 111 (T): N 112.944 112.944 113.423 -0.479 RESID 111 (T): HA 4.017 4.017 4.032 -0.015 RESID 111 (T): CA 65.020 65.020 64.698 0.322 RESID 111 (T): CB 69.543 69.543 69.575 -0.032 RESID 111 (T): H 7.934 7.934 7.438 0.496 RESID 112 (Y): N 118.273 118.273 118.064 0.209 RESID 112 (Y): HA 4.697 4.697 4.602 0.095 RESID 112 (Y): CA 58.420 58.420 58.652 -0.232 RESID 112 (Y): CB 40.341 40.341 39.636 0.705 RESID 112 (Y): H 8.404 8.404 8.238 0.166 RESID 113 (G): N 109.593 109.593 106.586 3.007 RESID 113 (G): CA 46.009 46.009 44.995 1.014 RESID 113 (G): H 7.990 7.990 7.829 0.161 RESID 114 (S): N 113.965 113.965 114.353 -0.388 RESID 114 (S): HA 4.630 4.630 4.671 -0.041 RESID 114 (S): CA 57.356 57.356 57.072 0.284 RESID 114 (S): CB 64.543 64.543 63.797 0.746 RESID 114 (S): H 7.636 7.636 7.837 -0.201 RESID 115 (T): N 110.456 110.456 112.572 -2.116 RESID 115 (T): HA 4.406 4.406 4.633 -0.227 RESID 115 (T): CA 61.125 61.125 61.138 -0.013 RESID 115 (T): CB 70.288 70.288 70.979 -0.691 RESID 115 (T): H 7.828 7.828 8.006 -0.178 RESID 116 (L): N 123.832 123.832 124.005 -0.173 RESID 116 (L): HA 4.306 4.306 4.338 -0.032 RESID 116 (L): CA 54.883 54.883 55.751 -0.868 RESID 116 (L): CB 42.795 42.795 43.007 -0.212 RESID 116 (L): H 8.741 8.741 8.323 0.418 RESID 117 (K): N 124.713 124.713 123.906 0.807 RESID 117 (K): HA 4.413 4.413 4.446 -0.033 RESID 117 (K): CA 55.551 55.551 55.746 -0.195 RESID 117 (K): CB 32.551 32.551 31.391 1.160 RESID 117 (K): H 8.479 8.479 8.658 -0.179 RESID 118 (V): N 122.419 122.419 123.541 -1.122 RESID 118 (V): HA 4.242 4.242 4.601 -0.359 RESID 118 (V): CA 61.955 61.955 61.492 0.463 RESID 118 (V): CB 32.837 32.837 31.459 1.378 RESID 118 (V): H 8.268 8.268 8.501 -0.233 N HA C CA CB H RESID 25 (P): ----- 0.262 ----- 0.339 1.452 ----- RESID 26 (N): -1.027 -0.350 ----- 0.431 1.972 0.944 RESID 27 (L): -0.885 -0.166 ----- -0.843 0.328 -0.475 RESID 28 (A): -3.758 -0.232 ----- -0.800 1.920 0.289 RESID 29 (G): 0.199 ----- ----- 0.120 ----- -0.535 RESID 30 (A): 2.982 -0.476 ----- 1.503 -1.052 0.473 RESID 31 (V): -4.323 0.105 ----- -1.249 2.315 -0.176 RESID 32 (E): 3.221 -0.051 ----- -0.422 -1.234 0.855 RESID 33 (F): ----- 0.059 ----- -0.334 -0.832 ----- RESID 34 (S): -2.353 -0.104 ----- 0.156 -0.207 0.465 RESID 35 (D): 3.434 -0.052 ----- 0.093 0.614 -1.383 RESID 36 (V): 3.921 -0.358 ----- 2.492 0.617 0.757 RESID 37 (K): -0.224 -0.222 ----- 0.820 0.766 0.261 RESID 38 (T): -1.631 -0.184 ----- 0.277 -0.073 0.033 RESID 39 (L): 1.737 -0.040 ----- 0.471 1.579 0.323 RESID 40 (L): -1.289 0.223 ----- 0.186 1.271 0.596 RESID 41 (K): -1.548 0.014 ----- 0.063 -0.944 0.238 RESID 42 (E): 5.529 -0.333 ----- 1.767 0.109 0.446 RESID 43 (W): 1.204 -1.447 ----- -1.659 -0.740 0.328 RESID 44 (I): -0.759 -0.946 ----- 1.474 0.646 0.199 RESID 45 (T): -5.592 -0.215 ----- -0.865 0.434 0.084 RESID 46 (T): -4.840 0.302 ----- -1.611 1.776 -0.657 RESID 47 (I): 3.210 0.125 ----- -2.096 -4.513 0.177 RESID 48 (S): -1.106 -0.298 ----- -0.268 -0.527 -0.293 RESID 49 (D): -2.602 0.112 ----- 0.176 0.250 -0.564 RESID 50 (P): ----- -0.427 ----- -0.657 -0.546 ----- RESID 51 (M): 0.092 -0.159 ----- 0.475 -1.183 1.122 RESID 52 (E): ----- 0.090 ----- 0.295 0.700 ----- RESID 53 (E): -1.956 -0.018 ----- 0.527 0.714 1.267 RESID 54 (D): 0.286 0.641 ----- 1.142 1.797 -1.145 RESID 55 (I): 1.790 -0.050 ----- 1.645 -0.143 0.303 RESID 56 (L): -3.765 0.020 ----- -0.365 0.688 0.348 RESID 57 (Q): 2.151 0.017 ----- 1.381 -0.377 -0.002 RESID 58 (V): 3.991 -0.254 ----- 2.385 0.465 -0.373 RESID 59 (V): -0.306 -0.338 ----- 1.179 0.214 0.836 RESID 60 (R): 2.176 -0.061 ----- -0.170 0.078 0.429 RESID 61 (Y): -0.828 0.242 ----- -0.873 -0.405 0.290 RESID 62 (C): -2.624 -0.319 ----- 1.960 0.528 -0.211 RESID 63 (T): 0.651 -0.140 ----- 0.531 -0.396 0.232 RESID 64 (D): 5.268 -0.139 ----- 1.013 -0.924 1.385 RESID 65 (L): -1.322 -0.102 ----- 0.270 -0.009 0.344 RESID 66 (I): -0.233 -0.485 ----- 0.467 -0.332 0.143 RESID 67 (E): 4.727 -0.084 ----- 1.221 -0.327 0.743 RESID 68 (E): -0.548 -0.001 ----- -0.371 -0.152 -0.431 RESID 69 (K): 1.412 -0.469 ----- 0.284 0.251 0.186 RESID 70 (D): 3.868 0.155 ----- -2.050 -2.211 -0.073 RESID 71 (L): -0.771 0.075 ----- -1.071 -0.879 -0.697 RESID 72 (E): 1.309 0.196 ----- 0.027 0.069 -0.034 RESID 73 (K): 1.284 -0.165 ----- 1.163 0.087 -0.146 RESID 74 (L): -6.026 -0.149 ----- -0.490 -0.245 0.080 RESID 75 (D): -1.055 -0.141 ----- 0.295 1.595 -0.193 RESID 76 (L): -3.432 -0.243 ----- 0.294 -0.133 0.198 RESID 77 (V): 1.801 -0.016 ----- 0.996 0.961 0.214 RESID 78 (I): 1.110 -0.020 ----- -0.532 -1.417 -0.259 RESID 79 (K): -1.299 -0.122 ----- 1.391 0.958 0.384 RESID 80 (Y): -0.067 0.057 ----- 0.606 -0.376 0.409 RESID 81 (M): -1.211 -0.415 ----- 1.838 0.965 0.239 RESID 82 (K): 0.521 -0.610 ----- 1.433 1.640 0.166 RESID 83 (R): -2.778 -0.205 ----- -0.034 -0.101 -0.205 RESID 84 (L): -4.439 -0.094 ----- -0.185 1.137 0.223 RESID 85 (M): 0.942 0.130 ----- 1.036 0.169 0.815 RESID 86 (Q): 0.155 0.231 ----- -0.585 -1.710 0.023 RESID 87 (Q): 0.429 0.109 ----- -0.420 0.476 -0.237 RESID 88 (S): -2.736 0.181 ----- -1.280 -0.153 -0.337 RESID 89 (V): 2.317 0.008 ----- -0.843 -0.886 -0.258 RESID 90 (E): 0.510 0.010 ----- -0.095 0.023 0.205 RESID 91 (S): ----- 0.174 ----- -1.337 0.526 ----- RESID 92 (V): ----- 0.208 ----- 0.390 0.172 ----- RESID 93 (W): 2.351 0.222 ----- -0.586 0.758 0.129 RESID 94 (N): 1.563 -0.124 ----- 0.284 0.161 -0.638 RESID 95 (M): -1.701 -0.017 ----- -0.184 -0.085 0.243 RESID 96 (A): 0.454 0.069 ----- 0.165 -0.641 0.028 RESID 97 (F): -1.340 -0.155 ----- 2.508 -0.886 0.363 RESID 98 (D): -1.213 0.145 ----- 0.407 -0.372 0.052 RESID 99 (F): -1.077 0.125 ----- -0.468 0.195 -0.150 RESID 100 (I): 3.584 -0.093 ----- 0.619 0.730 0.720 RESID 101 (L): -0.648 -0.105 ----- 0.028 -0.619 1.227 RESID 102 (D): -0.819 -0.074 ----- 0.671 0.003 0.098 RESID 103 (N): -0.037 -0.490 ----- 1.798 0.106 0.132 RESID 104 (V): -2.160 -0.280 ----- -0.076 -0.018 -0.227 RESID 105 (Q): 0.326 0.440 ----- 0.293 0.761 0.780 RESID 106 (V): -1.167 -0.072 ----- 0.132 0.338 -0.012 RESID 107 (V): -0.086 -0.021 ----- 0.729 -0.092 -0.050 RESID 108 (L): 3.717 -0.218 ----- 0.673 0.742 0.389 RESID 109 (Q): 0.806 -0.212 ----- 0.097 -0.402 0.559 RESID 110 (Q): 0.286 -0.011 ----- -0.059 0.116 0.170 RESID 111 (T): -0.479 -0.015 ----- 0.322 -0.032 0.496 RESID 112 (Y): 0.209 0.095 ----- -0.232 0.705 0.166 RESID 113 (G): 3.007 ----- ----- 1.014 ----- 0.161 RESID 114 (S): -0.388 -0.041 ----- 0.284 0.746 -0.201 RESID 115 (T): -2.116 -0.227 ----- -0.013 -0.691 -0.178 RESID 116 (L): -0.173 -0.032 ----- -0.868 -0.212 0.418 RESID 117 (K): 0.807 -0.033 ----- -0.195 1.160 -0.179 RESID 118 (V): -1.122 -0.359 ----- 0.463 1.378 -0.233 DATA CS_STAT_INFO N RMS: 2.358 ppm Count: 89 Average Difference: 0.036 +/- 2.371 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 97 Average Difference: 0.079 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 95 Average Difference: -0.223 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 93 Average Difference: -0.112 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 89 Average Difference: -0.137 +/- 0.483 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 123.815 -0.507 RESID 24 (A): HA 4.544 4.544 4.839 -0.295 RESID 24 (A): CA 50.311 50.311 50.382 -0.071 RESID 24 (A): CB 18.597 18.597 19.543 -0.946 RESID 24 (A): H 7.820 7.820 8.183 -0.363 RESID 25 (P): HA 4.638 4.638 4.420 0.218 RESID 25 (P): CA 63.251 63.251 62.896 0.355 RESID 25 (P): CB 31.862 31.862 30.320 1.542 RESID 26 (N): N 120.016 120.016 120.342 -0.326 RESID 26 (N): HA 5.227 5.227 5.582 -0.355 RESID 26 (N): CA 52.623 52.623 52.097 0.526 RESID 26 (N): CB 44.139 44.139 42.198 1.941 RESID 26 (N): H 9.079 9.079 8.094 0.985 RESID 27 (L): N 123.375 123.375 123.785 -0.410 RESID 27 (L): HA 4.237 4.237 4.453 -0.216 RESID 27 (L): CA 52.303 52.303 53.347 -1.044 RESID 27 (L): CB 42.817 42.817 42.903 -0.086 RESID 27 (L): H 8.098 8.098 8.534 -0.436 RESID 28 (A): N 126.889 126.889 130.239 -3.350 RESID 28 (A): HA 3.674 3.674 3.977 -0.303 RESID 28 (A): CA 52.381 52.381 52.682 -0.301 RESID 28 (A): CB 18.929 18.929 16.834 2.095 RESID 28 (A): H 9.215 9.215 9.046 0.169 RESID 29 (G): N 102.532 102.532 102.756 -0.224 RESID 29 (G): CA 44.838 44.838 44.759 0.079 RESID 29 (G): H 7.943 7.943 8.401 -0.458 RESID 30 (A): N 125.002 125.002 122.065 2.937 RESID 30 (A): HA 4.251 4.251 4.646 -0.395 RESID 30 (A): CA 52.148 52.148 50.709 1.439 RESID 30 (A): CB 19.434 19.434 20.504 -1.070 RESID 30 (A): H 8.040 8.040 7.530 0.510 RESID 31 (V): N 119.492 119.492 124.754 -5.262 RESID 31 (V): HA 4.268 4.268 4.154 0.114 RESID 31 (V): CA 62.397 62.397 62.486 -0.090 RESID 31 (V): CB 34.958 34.958 32.429 2.529 RESID 31 (V): H 8.415 8.415 8.660 -0.245 RESID 32 (E): N 122.142 122.142 119.219 2.923 RESID 32 (E): HA 4.274 4.274 4.303 -0.029 RESID 32 (E): CA 56.196 56.196 56.445 -0.249 RESID 32 (E): CB 29.339 29.339 30.233 -0.894 RESID 32 (E): H 8.757 8.757 8.011 0.746 RESID 33 (F): HA 4.255 4.255 4.201 0.054 RESID 33 (F): CA 61.336 61.336 61.926 -0.590 RESID 33 (F): CB 38.644 38.644 39.487 -0.843 RESID 34 (S): N 112.028 112.028 113.954 -1.926 RESID 34 (S): HA 3.652 3.652 3.741 -0.089 RESID 34 (S): CA 61.642 61.642 61.726 -0.084 RESID 34 (S): CB 61.807 61.807 62.339 -0.532 RESID 34 (S): H 8.902 8.902 8.572 0.330 RESID 35 (D): N 121.321 121.321 119.107 2.214 RESID 35 (D): HA 4.498 4.498 4.474 0.024 RESID 35 (D): CA 56.560 56.560 56.670 -0.110 RESID 35 (D): CB 41.227 41.227 40.118 1.109 RESID 35 (D): H 6.930 6.930 8.554 -1.624 RESID 36 (V): N 123.532 123.532 119.711 3.821 RESID 36 (V): HA 3.248 3.248 3.564 -0.316 RESID 36 (V): CA 67.358 67.358 64.817 2.541 RESID 36 (V): CB 32.092 32.092 31.328 0.764 RESID 36 (V): H 8.014 8.014 7.386 0.628 RESID 37 (K): N 118.036 118.036 118.118 -0.082 RESID 37 (K): HA 3.467 3.467 3.587 -0.120 RESID 37 (K): CA 60.249 60.249 59.421 0.828 RESID 37 (K): CB 31.309 31.309 30.464 0.845 RESID 37 (K): H 8.384 8.384 7.834 0.550 RESID 38 (T): N 115.765 115.765 117.014 -1.249 RESID 38 (T): HA 3.872 3.872 4.043 -0.171 RESID 38 (T): CA 66.652 66.652 66.207 0.445 RESID 38 (T): CB 68.664 68.664 68.693 -0.029 RESID 38 (T): H 7.344 7.344 7.321 0.023 RESID 39 (L): N 123.362 123.362 121.549 1.813 RESID 39 (L): HA 4.347 4.347 4.365 -0.018 RESID 39 (L): CA 58.257 58.257 57.565 0.692 RESID 39 (L): CB 43.306 43.306 41.730 1.576 RESID 39 (L): H 7.701 7.701 7.310 0.391 RESID 40 (L): N 118.128 118.128 119.789 -1.661 RESID 40 (L): HA 4.375 4.375 4.143 0.232 RESID 40 (L): CA 58.311 58.311 58.185 0.126 RESID 40 (L): CB 42.788 42.788 41.438 1.349 RESID 40 (L): H 8.434 8.434 7.771 0.663 RESID 41 (K): N 117.838 117.838 119.280 -1.442 RESID 41 (K): HA 3.862 3.862 3.853 0.009 RESID 41 (K): CA 59.896 59.896 59.876 0.021 RESID 41 (K): CB 31.696 31.696 32.637 -0.941 RESID 41 (K): H 8.571 8.571 8.419 0.152 RESID 42 (E): N 122.248 122.248 116.992 5.256 RESID 42 (E): HA 3.891 3.891 4.221 -0.330 RESID 42 (E): CA 59.946 59.946 58.199 1.747 RESID 42 (E): CB 29.603 29.603 29.431 0.172 RESID 42 (E): H 8.276 8.276 7.780 0.496 RESID 43 (W): N 123.115 123.115 121.921 1.194 RESID 43 (W): HA 3.025 3.025 4.460 -1.435 RESID 43 (W): CA 58.805 58.805 60.573 -1.768 RESID 43 (W): CB 28.652 28.652 29.393 -0.741 RESID 43 (W): H 8.318 8.318 8.011 0.307 RESID 44 (I): N 112.941 112.941 113.994 -1.053 RESID 44 (I): HA 2.539 2.539 3.419 -0.880 RESID 44 (I): CA 62.441 62.441 61.068 1.373 RESID 44 (I): CB 38.393 38.393 38.273 0.120 RESID 44 (I): H 7.567 7.567 7.428 0.139 RESID 45 (T): N 106.451 106.451 111.417 -4.966 RESID 45 (T): HA 4.080 4.080 4.295 -0.215 RESID 45 (T): CA 63.681 63.681 64.610 -0.929 RESID 45 (T): CB 70.147 70.147 69.580 0.567 RESID 45 (T): H 7.653 7.653 7.554 0.099 RESID 46 (T): N 110.600 110.600 117.416 -6.816 RESID 46 (T): HA 4.557 4.557 4.175 0.382 RESID 46 (T): CA 62.972 62.972 65.858 -2.886 RESID 46 (T): CB 71.039 71.039 69.370 1.669 RESID 46 (T): H 7.502 7.502 8.121 -0.619 RESID 47 (I): N 124.370 124.370 121.765 2.605 RESID 47 (I): HA 4.473 4.473 4.340 0.133 RESID 47 (I): CA 58.603 58.603 60.397 -1.794 RESID 47 (I): CB 36.501 36.501 40.733 -4.232 RESID 47 (I): H 7.533 7.533 7.348 0.185 RESID 48 (S): N 119.846 119.846 122.406 -2.560 RESID 48 (S): HA 4.498 4.498 4.655 -0.157 RESID 48 (S): CA 59.280 59.280 59.230 0.050 RESID 48 (S): CB 63.813 63.813 64.368 -0.555 RESID 48 (S): H 8.423 8.423 8.720 -0.297 RESID 49 (D): N 119.475 119.475 123.979 -4.504 RESID 49 (D): HA 4.799 4.799 4.783 0.016 RESID 49 (D): CA 50.804 50.804 51.364 -0.560 RESID 49 (D): CB 41.481 41.481 41.037 0.444 RESID 49 (D): H 7.298 7.298 8.201 -0.903 RESID 50 (P): HA 4.168 4.168 4.479 -0.311 RESID 50 (P): CA 61.912 61.912 62.688 -0.776 RESID 50 (P): CB 31.747 31.747 31.917 -0.170 RESID 51 (M): N 121.983 121.983 121.234 0.749 RESID 51 (M): HA 4.492 4.492 4.493 -0.001 RESID 51 (M): CA 55.165 55.165 54.708 0.458 RESID 51 (M): CB 33.974 33.974 33.712 0.262 RESID 51 (M): H 9.258 9.258 8.237 1.021 RESID 52 (E): HA 3.832 3.832 3.883 -0.051 RESID 52 (E): CA 60.499 60.499 60.128 0.371 RESID 52 (E): CB 29.723 29.723 29.104 0.619 RESID 53 (E): N 116.755 116.755 118.541 -1.786 RESID 53 (E): HA 4.065 4.065 4.118 -0.053 RESID 53 (E): CA 60.171 60.171 60.024 0.147 RESID 53 (E): CB 29.644 29.644 28.866 0.778 RESID 53 (E): H 9.834 9.834 8.769 1.065 RESID 54 (D): N 117.972 117.972 118.491 -0.519 RESID 54 (D): HA 4.998 4.998 4.415 0.583 RESID 54 (D): CA 58.061 58.061 57.020 1.040 RESID 54 (D): CB 42.266 42.266 40.393 1.873 RESID 54 (D): H 7.348 7.348 8.396 -1.048 RESID 55 (I): N 122.004 122.004 120.325 1.679 RESID 55 (I): HA 3.935 3.935 4.033 -0.098 RESID 55 (I): CA 66.531 66.531 64.906 1.625 RESID 55 (I): CB 38.139 38.139 38.316 -0.177 RESID 55 (I): H 8.081 8.081 7.739 0.342 RESID 56 (L): N 117.547 117.547 120.904 -3.357 RESID 56 (L): HA 4.150 4.150 4.131 0.019 RESID 56 (L): CA 57.935 57.935 58.392 -0.457 RESID 56 (L): CB 40.977 40.977 40.319 0.658 RESID 56 (L): H 8.770 8.770 8.810 -0.040 RESID 57 (Q): N 119.917 119.917 117.573 2.344 RESID 57 (Q): HA 4.066 4.066 4.044 0.022 RESID 57 (Q): CA 60.371 60.371 58.858 1.513 RESID 57 (Q): CB 27.940 27.940 28.264 -0.324 RESID 57 (Q): H 7.734 7.734 7.726 0.008 RESID 58 (V): N 122.347 122.347 118.277 4.070 RESID 58 (V): HA 3.615 3.615 3.824 -0.209 RESID 58 (V): CA 67.230 67.230 65.676 1.554 RESID 58 (V): CB 31.272 31.272 31.449 -0.177 RESID 58 (V): H 7.727 7.727 8.095 -0.368 RESID 59 (V): N 121.131 121.131 121.490 -0.359 RESID 59 (V): HA 3.406 3.406 3.669 -0.263 RESID 59 (V): CA 68.048 68.048 66.846 1.202 RESID 59 (V): CB 31.542 31.542 31.536 0.006 RESID 59 (V): H 8.341 8.341 7.718 0.623 RESID 60 (R): N 120.942 120.942 118.190 2.752 RESID 60 (R): HA 4.115 4.115 4.137 -0.022 RESID 60 (R): CA 58.413 58.413 58.554 -0.141 RESID 60 (R): CB 29.741 29.741 29.547 0.194 RESID 60 (R): H 8.457 8.457 8.129 0.328 RESID 61 (Y): N 120.718 120.718 121.469 -0.751 RESID 61 (Y): HA 4.566 4.566 4.324 0.242 RESID 61 (Y): CA 60.754 60.754 61.448 -0.694 RESID 61 (Y): CB 38.353 38.353 38.760 -0.407 RESID 61 (Y): H 7.833 7.833 7.500 0.333 RESID 62 (C): N 114.924 114.924 117.820 -2.896 RESID 62 (C): HA 3.673 3.673 4.039 -0.366 RESID 62 (C): CA 64.281 64.281 62.731 1.550 RESID 62 (C): CB 27.717 27.717 27.343 0.374 RESID 62 (C): H 8.079 8.079 8.197 -0.118 RESID 63 (T): N 114.103 114.103 113.611 0.492 RESID 63 (T): HA 3.852 3.852 4.008 -0.156 RESID 63 (T): CA 66.871 66.871 66.120 0.751 RESID 63 (T): CB 67.762 67.762 68.284 -0.521 RESID 63 (T): H 8.721 8.721 8.631 0.090 RESID 64 (D): N 126.664 126.664 121.117 5.547 RESID 64 (D): HA 4.421 4.421 4.506 -0.085 RESID 64 (D): CA 57.784 57.784 56.906 0.878 RESID 64 (D): CB 39.241 39.241 40.281 -1.040 RESID 64 (D): H 8.771 8.771 7.483 1.288 RESID 65 (L): N 119.722 119.722 121.263 -1.541 RESID 65 (L): HA 3.872 3.872 3.963 -0.091 RESID 65 (L): CA 58.251 58.251 58.019 0.232 RESID 65 (L): CB 41.490 41.490 41.526 -0.036 RESID 65 (L): H 7.850 7.850 7.553 0.297 RESID 66 (I): N 119.189 119.189 119.583 -0.394 RESID 66 (I): HA 3.398 3.398 3.906 -0.508 RESID 66 (I): CA 66.198 66.198 65.552 0.646 RESID 66 (I): CB 37.730 37.730 38.010 -0.280 RESID 66 (I): H 7.636 7.636 7.415 0.221 RESID 67 (E): N 123.166 123.166 117.955 5.211 RESID 67 (E): HA 3.995 3.995 4.086 -0.091 RESID 67 (E): CA 59.595 59.595 58.146 1.449 RESID 67 (E): CB 29.183 29.183 29.539 -0.356 RESID 67 (E): H 8.512 8.512 7.959 0.553 RESID 68 (E): N 116.524 116.524 116.562 -0.038 RESID 68 (E): HA 4.295 4.295 4.329 -0.034 RESID 68 (E): CA 55.778 55.778 56.062 -0.284 RESID 68 (E): CB 29.535 29.535 29.745 -0.211 RESID 68 (E): H 7.633 7.633 8.012 -0.379 RESID 69 (K): N 116.625 116.625 115.746 0.879 RESID 69 (K): HA 3.645 3.645 4.146 -0.501 RESID 69 (K): CA 57.369 57.369 57.219 0.150 RESID 69 (K): CB 29.800 29.800 29.378 0.421 RESID 69 (K): H 8.066 8.066 7.733 0.333 RESID 70 (D): N 122.727 122.727 118.614 4.113 RESID 70 (D): HA 5.040 5.040 4.851 0.189 RESID 70 (D): CA 51.396 51.396 53.749 -2.353 RESID 70 (D): CB 38.761 38.761 41.410 -2.649 RESID 70 (D): H 8.483 8.483 8.446 0.037 RESID 71 (L): N 119.712 119.712 119.894 -0.182 RESID 71 (L): HA 3.881 3.881 3.877 0.004 RESID 71 (L): CA 56.512 56.512 57.405 -0.893 RESID 71 (L): CB 40.247 40.247 41.098 -0.851 RESID 71 (L): H 7.515 7.515 8.166 -0.651 RESID 72 (E): N 121.320 121.320 119.578 1.742 RESID 72 (E): HA 4.048 4.048 3.881 0.167 RESID 72 (E): CA 59.506 59.506 59.357 0.149 RESID 72 (E): CB 29.319 29.319 29.054 0.265 RESID 72 (E): H 8.561 8.561 8.519 0.042 RESID 73 (K): N 119.338 119.338 117.925 1.413 RESID 73 (K): HA 3.737 3.737 3.940 -0.203 RESID 73 (K): CA 59.508 59.508 58.130 1.378 RESID 73 (K): CB 32.369 32.369 32.137 0.232 RESID 73 (K): H 7.448 7.448 7.528 -0.080 RESID 74 (L): N 117.830 117.830 123.708 -5.878 RESID 74 (L): HA 3.880 3.880 4.035 -0.155 RESID 74 (L): CA 57.942 57.942 58.714 -0.772 RESID 74 (L): CB 41.496 41.496 41.816 -0.320 RESID 74 (L): H 7.516 7.516 7.485 0.031 RESID 75 (D): N 117.736 117.736 118.753 -1.017 RESID 75 (D): HA 4.242 4.242 4.445 -0.203 RESID 75 (D): CA 57.852 57.852 58.326 -0.474 RESID 75 (D): CB 42.323 42.323 40.675 1.648 RESID 75 (D): H 7.828 7.828 7.943 -0.115 RESID 76 (L): N 116.254 116.254 120.004 -3.750 RESID 76 (L): HA 3.910 3.910 4.173 -0.263 RESID 76 (L): CA 57.957 57.957 57.743 0.214 RESID 76 (L): CB 41.827 41.827 41.868 -0.041 RESID 76 (L): H 7.454 7.454 7.335 0.119 RESID 77 (V): N 120.653 120.653 119.169 1.484 RESID 77 (V): HA 3.964 3.964 3.899 0.065 RESID 77 (V): CA 66.879 66.879 65.988 0.891 RESID 77 (V): CB 32.019 32.019 31.126 0.893 RESID 77 (V): H 8.626 8.626 8.653 -0.027 RESID 78 (I): N 122.189 122.189 120.637 1.552 RESID 78 (I): HA 3.986 3.986 3.953 0.033 RESID 78 (I): CA 63.840 63.840 64.704 -0.863 RESID 78 (I): CB 35.672 35.672 37.016 -1.344 RESID 78 (I): H 8.755 8.755 8.914 -0.159 RESID 79 (K): N 119.030 119.030 120.118 -1.088 RESID 79 (K): HA 3.881 3.881 4.004 -0.123 RESID 79 (K): CA 60.438 60.438 58.988 1.450 RESID 79 (K): CB 32.622 32.622 31.662 0.960 RESID 79 (K): H 8.413 8.413 7.985 0.428 RESID 80 (Y): N 121.226 121.226 121.402 -0.176 RESID 80 (Y): HA 4.308 4.308 4.262 0.046 RESID 80 (Y): CA 62.004 62.004 61.292 0.712 RESID 80 (Y): CB 39.011 39.011 39.352 -0.341 RESID 80 (Y): H 8.205 8.205 7.726 0.479 RESID 81 (M): N 116.428 116.428 117.757 -1.329 RESID 81 (M): HA 3.711 3.711 4.151 -0.440 RESID 81 (M): CA 60.733 60.733 58.940 1.794 RESID 81 (M): CB 33.894 33.894 32.962 0.933 RESID 81 (M): H 8.578 8.578 8.684 -0.106 RESID 82 (K): N 119.778 119.778 119.211 0.567 RESID 82 (K): HA 2.693 2.693 3.358 -0.665 RESID 82 (K): CA 59.983 59.983 58.562 1.421 RESID 82 (K): CB 32.791 32.791 31.035 1.756 RESID 82 (K): H 8.594 8.594 8.394 0.200 RESID 83 (R): N 116.474 116.474 119.472 -2.998 RESID 83 (R): HA 3.854 3.854 4.053 -0.199 RESID 83 (R): CA 58.481 58.481 58.527 -0.046 RESID 83 (R): CB 29.602 29.602 29.649 -0.047 RESID 83 (R): H 7.145 7.145 7.368 -0.223 RESID 84 (L): N 116.576 116.576 120.863 -4.287 RESID 84 (L): HA 3.828 3.828 3.939 -0.111 RESID 84 (L): CA 56.934 56.934 57.127 -0.193 RESID 84 (L): CB 43.039 43.039 41.900 1.139 RESID 84 (L): H 7.284 7.284 7.067 0.217 RESID 85 (M): N 115.841 115.841 115.308 0.533 RESID 85 (M): HA 3.756 3.756 3.672 0.084 RESID 85 (M): CA 59.260 59.260 58.501 0.759 RESID 85 (M): CB 32.487 32.487 32.426 0.061 RESID 85 (M): H 8.683 8.683 7.809 0.874 RESID 86 (Q): N 114.640 114.640 114.669 -0.029 RESID 86 (Q): HA 4.361 4.361 4.282 0.079 RESID 86 (Q): CA 56.857 56.857 57.576 -0.719 RESID 86 (Q): CB 27.630 27.630 29.372 -1.742 RESID 86 (Q): H 7.513 7.513 7.478 0.035 RESID 87 (Q): N 117.352 117.352 117.108 0.244 RESID 87 (Q): HA 4.222 4.222 4.134 0.088 RESID 87 (Q): CA 56.334 56.334 56.598 -0.264 RESID 87 (Q): CB 29.139 29.139 28.618 0.521 RESID 87 (Q): H 7.277 7.277 7.564 -0.287 RESID 88 (S): N 113.778 113.778 116.277 -2.499 RESID 88 (S): HA 4.431 4.431 4.253 0.178 RESID 88 (S): CA 58.372 58.372 59.653 -1.281 RESID 88 (S): CB 63.525 63.525 63.945 -0.420 RESID 88 (S): H 7.482 7.482 7.720 -0.238 RESID 89 (V): N 120.934 120.934 115.808 5.126 RESID 89 (V): HA 4.163 4.163 4.225 -0.062 RESID 89 (V): CA 62.661 62.661 63.536 -0.875 RESID 89 (V): CB 31.972 31.972 32.519 -0.547 RESID 89 (V): H 8.188 8.188 8.440 -0.252 RESID 90 (E): N 120.714 120.714 121.054 -0.340 RESID 90 (E): HA 4.441 4.441 4.516 -0.075 RESID 90 (E): CA 55.945 55.945 55.635 0.311 RESID 90 (E): CB 29.607 29.607 30.073 -0.466 RESID 90 (E): H 8.411 8.411 8.147 0.264 RESID 91 (S): HA 4.451 4.451 4.333 0.118 RESID 91 (S): CA 59.681 59.681 61.194 -1.513 RESID 91 (S): CB 63.893 63.893 63.366 0.527 RESID 92 (V): HA 4.012 4.012 3.719 0.293 RESID 92 (V): CA 64.738 64.738 65.054 -0.316 RESID 92 (V): CB 31.013 31.013 31.405 -0.392 RESID 93 (W): N 121.614 121.614 118.850 2.764 RESID 93 (W): HA 4.499 4.499 4.377 0.122 RESID 93 (W): CA 59.676 59.676 60.048 -0.372 RESID 93 (W): CB 29.857 29.857 29.528 0.329 RESID 93 (W): H 7.551 7.551 7.492 0.059 RESID 94 (N): N 119.013 119.013 117.998 1.015 RESID 94 (N): HA 4.395 4.395 4.500 -0.105 RESID 94 (N): CA 57.238 57.238 56.903 0.335 RESID 94 (N): CB 38.747 38.747 38.570 0.177 RESID 94 (N): H 7.794 7.794 8.121 -0.327 RESID 95 (M): N 117.158 117.158 118.271 -1.113 RESID 95 (M): HA 4.346 4.346 4.394 -0.048 RESID 95 (M): CA 58.445 58.445 58.885 -0.440 RESID 95 (M): CB 32.436 32.436 32.432 0.004 RESID 95 (M): H 7.751 7.751 7.589 0.162 RESID 96 (A): N 123.406 123.406 123.283 0.123 RESID 96 (A): HA 4.207 4.207 4.148 0.059 RESID 96 (A): CA 55.445 55.445 55.251 0.194 RESID 96 (A): CB 17.505 17.505 18.117 -0.612 RESID 96 (A): H 7.920 7.920 7.625 0.295 RESID 97 (F): N 117.830 117.830 119.480 -1.650 RESID 97 (F): HA 4.204 4.204 4.321 -0.117 RESID 97 (F): CA 62.853 62.853 60.522 2.331 RESID 97 (F): CB 38.147 38.147 39.007 -0.860 RESID 97 (F): H 8.431 8.431 8.129 0.302 RESID 98 (D): N 118.570 118.570 119.766 -1.196 RESID 98 (D): HA 4.248 4.248 4.061 0.187 RESID 98 (D): CA 57.702 57.702 56.744 0.958 RESID 98 (D): CB 40.400 40.400 40.538 -0.138 RESID 98 (D): H 7.805 7.805 7.814 -0.009 RESID 99 (F): N 119.874 119.874 120.924 -1.050 RESID 99 (F): HA 4.294 4.294 4.138 0.156 RESID 99 (F): CA 61.183 61.183 61.544 -0.361 RESID 99 (F): CB 39.482 39.482 39.234 0.248 RESID 99 (F): H 7.920 7.920 8.003 -0.083 RESID 100 (I): N 122.589 122.589 119.041 3.548 RESID 100 (I): HA 3.403 3.403 3.502 -0.099 RESID 100 (I): CA 66.097 66.097 65.502 0.595 RESID 100 (I): CB 38.692 38.692 37.970 0.722 RESID 100 (I): H 8.573 8.573 7.915 0.658 RESID 101 (L): N 119.531 119.531 120.374 -0.843 RESID 101 (L): HA 3.714 3.714 3.781 -0.067 RESID 101 (L): CA 57.998 57.998 58.192 -0.194 RESID 101 (L): CB 40.707 40.707 41.230 -0.523 RESID 101 (L): H 8.716 8.716 7.670 1.046 RESID 102 (D): N 118.371 118.371 118.085 0.286 RESID 102 (D): HA 4.251 4.251 4.335 -0.084 RESID 102 (D): CA 57.493 57.493 56.744 0.749 RESID 102 (D): CB 40.779 40.779 40.660 0.119 RESID 102 (D): H 8.343 8.343 8.308 0.035 RESID 103 (N): N 115.409 115.409 116.518 -1.109 RESID 103 (N): HA 4.133 4.133 4.635 -0.502 RESID 103 (N): CA 57.079 57.079 54.864 2.215 RESID 103 (N): CB 39.990 39.990 40.532 -0.542 RESID 103 (N): H 7.393 7.393 7.306 0.087 RESID 104 (V): N 119.972 119.972 121.930 -1.958 RESID 104 (V): HA 3.417 3.417 3.748 -0.331 RESID 104 (V): CA 66.949 66.949 66.840 0.109 RESID 104 (V): CB 31.822 31.822 31.385 0.437 RESID 104 (V): H 8.299 8.299 8.643 -0.344 RESID 105 (Q): N 118.449 118.449 117.991 0.458 RESID 105 (Q): HA 4.394 4.394 3.998 0.396 RESID 105 (Q): CA 59.020 59.020 58.747 0.273 RESID 105 (Q): CB 28.590 28.590 27.835 0.755 RESID 105 (Q): H 8.763 8.763 8.162 0.601 RESID 106 (V): N 118.643 118.643 119.939 -1.296 RESID 106 (V): HA 3.714 3.714 3.750 -0.036 RESID 106 (V): CA 66.408 66.408 66.129 0.279 RESID 106 (V): CB 31.697 31.697 31.564 0.133 RESID 106 (V): H 7.607 7.607 7.628 -0.021 RESID 107 (V): N 120.205 120.205 119.755 0.450 RESID 107 (V): HA 3.729 3.729 3.686 0.043 RESID 107 (V): CA 66.373 66.373 65.807 0.566 RESID 107 (V): CB 31.318 31.318 31.767 -0.449 RESID 107 (V): H 7.329 7.329 7.303 0.025 RESID 108 (L): N 123.706 123.706 120.187 3.519 RESID 108 (L): HA 4.023 4.023 4.205 -0.182 RESID 108 (L): CA 58.902 58.902 58.316 0.586 RESID 108 (L): CB 41.975 41.975 41.504 0.471 RESID 108 (L): H 8.742 8.742 8.618 0.124 RESID 109 (Q): N 119.622 119.622 118.958 0.664 RESID 109 (Q): HA 3.981 3.981 4.136 -0.155 RESID 109 (Q): CA 59.066 59.066 58.830 0.237 RESID 109 (Q): CB 28.267 28.267 28.738 -0.471 RESID 109 (Q): H 8.456 8.456 7.898 0.558 RESID 110 (Q): N 117.492 117.492 117.480 0.012 RESID 110 (Q): HA 4.074 4.074 4.069 0.005 RESID 110 (Q): CA 58.076 58.076 58.186 -0.110 RESID 110 (Q): CB 28.692 28.692 28.567 0.125 RESID 110 (Q): H 8.060 8.060 7.861 0.199 RESID 111 (T): N 112.944 112.944 113.463 -0.519 RESID 111 (T): HA 4.017 4.017 4.036 -0.019 RESID 111 (T): CA 65.020 65.020 64.896 0.124 RESID 111 (T): CB 69.543 69.543 69.368 0.174 RESID 111 (T): H 7.934 7.934 7.455 0.479 RESID 112 (Y): N 118.273 118.273 117.460 0.813 RESID 112 (Y): HA 4.697 4.697 4.667 0.030 RESID 112 (Y): CA 58.420 58.420 58.802 -0.382 RESID 112 (Y): CB 40.341 40.341 39.577 0.764 RESID 112 (Y): H 8.404 8.404 8.370 0.034 RESID 113 (G): N 109.593 109.593 106.153 3.440 RESID 113 (G): CA 46.009 46.009 45.040 0.969 RESID 113 (G): H 7.990 7.990 7.913 0.077 RESID 114 (S): N 113.965 113.965 115.403 -1.438 RESID 114 (S): HA 4.630 4.630 4.678 -0.048 RESID 114 (S): CA 57.356 57.356 57.524 -0.168 RESID 114 (S): CB 64.543 64.543 64.402 0.141 RESID 114 (S): H 7.636 7.636 8.066 -0.430 RESID 115 (T): N 110.456 110.456 110.314 0.142 RESID 115 (T): HA 4.406 4.406 4.623 -0.217 RESID 115 (T): CA 61.125 61.125 60.822 0.304 RESID 115 (T): CB 70.288 70.288 71.227 -0.939 RESID 115 (T): H 7.828 7.828 7.920 -0.092 RESID 116 (L): N 123.832 123.832 122.048 1.784 RESID 116 (L): HA 4.306 4.306 4.540 -0.234 RESID 116 (L): CA 54.883 54.883 54.530 0.353 RESID 116 (L): CB 42.795 42.795 44.008 -1.213 RESID 116 (L): H 8.741 8.741 8.440 0.301 RESID 117 (K): N 124.713 124.713 125.593 -0.880 RESID 117 (K): HA 4.413 4.413 4.397 0.016 RESID 117 (K): CA 55.551 55.551 55.933 -0.382 RESID 117 (K): CB 32.551 32.551 31.173 1.378 RESID 117 (K): H 8.479 8.479 8.612 -0.133 RESID 118 (V): N 122.419 122.419 123.489 -1.070 RESID 118 (V): HA 4.242 4.242 4.644 -0.402 RESID 118 (V): CA 61.955 61.955 61.477 0.478 RESID 118 (V): CB 32.837 32.837 32.443 0.394 RESID 118 (V): H 8.268 8.268 8.285 -0.017 N HA C CA CB H RESID 25 (P): ----- 0.218 ----- 0.355 1.542 ----- RESID 26 (N): -0.326 -0.355 ----- 0.526 1.941 0.985 RESID 27 (L): -0.410 -0.216 ----- -1.044 -0.086 -0.436 RESID 28 (A): -3.350 -0.303 ----- -0.301 2.095 0.169 RESID 29 (G): -0.224 ----- ----- 0.079 ----- -0.458 RESID 30 (A): 2.937 -0.395 ----- 1.439 -1.070 0.510 RESID 31 (V): -5.262 0.114 ----- -0.090 2.529 -0.245 RESID 32 (E): 2.923 -0.029 ----- -0.249 -0.894 0.746 RESID 33 (F): ----- 0.054 ----- -0.590 -0.843 ----- RESID 34 (S): -1.926 -0.089 ----- -0.084 -0.532 0.330 RESID 35 (D): 2.214 0.024 ----- -0.110 1.109 -1.624 RESID 36 (V): 3.821 -0.316 ----- 2.541 0.764 0.628 RESID 37 (K): -0.082 -0.120 ----- 0.828 0.845 0.550 RESID 38 (T): -1.249 -0.171 ----- 0.445 -0.029 0.023 RESID 39 (L): 1.813 -0.018 ----- 0.692 1.576 0.391 RESID 40 (L): -1.661 0.232 ----- 0.126 1.349 0.663 RESID 41 (K): -1.442 0.009 ----- 0.021 -0.941 0.152 RESID 42 (E): 5.256 -0.330 ----- 1.747 0.172 0.496 RESID 43 (W): 1.194 -1.435 ----- -1.768 -0.741 0.307 RESID 44 (I): -1.053 -0.880 ----- 1.373 0.120 0.139 RESID 45 (T): -4.966 -0.215 ----- -0.929 0.567 0.099 RESID 46 (T): -6.816 0.382 ----- -2.886 1.669 -0.619 RESID 47 (I): 2.605 0.133 ----- -1.794 -4.232 0.185 RESID 48 (S): -2.560 -0.157 ----- 0.050 -0.555 -0.297 RESID 49 (D): -4.504 0.016 ----- -0.560 0.444 -0.903 RESID 50 (P): ----- -0.311 ----- -0.776 -0.170 ----- RESID 51 (M): 0.749 -0.001 ----- 0.458 0.262 1.021 RESID 52 (E): ----- -0.051 ----- 0.371 0.619 ----- RESID 53 (E): -1.786 -0.053 ----- 0.147 0.778 1.065 RESID 54 (D): -0.519 0.583 ----- 1.040 1.873 -1.048 RESID 55 (I): 1.679 -0.098 ----- 1.625 -0.177 0.342 RESID 56 (L): -3.357 0.019 ----- -0.457 0.658 -0.040 RESID 57 (Q): 2.344 0.022 ----- 1.513 -0.324 0.008 RESID 58 (V): 4.070 -0.209 ----- 1.554 -0.177 -0.368 RESID 59 (V): -0.359 -0.263 ----- 1.202 0.006 0.623 RESID 60 (R): 2.752 -0.022 ----- -0.141 0.194 0.328 RESID 61 (Y): -0.751 0.242 ----- -0.694 -0.407 0.333 RESID 62 (C): -2.896 -0.366 ----- 1.550 0.374 -0.118 RESID 63 (T): 0.492 -0.156 ----- 0.751 -0.521 0.090 RESID 64 (D): 5.547 -0.085 ----- 0.878 -1.040 1.288 RESID 65 (L): -1.541 -0.091 ----- 0.232 -0.036 0.297 RESID 66 (I): -0.394 -0.508 ----- 0.646 -0.280 0.221 RESID 67 (E): 5.211 -0.091 ----- 1.449 -0.356 0.553 RESID 68 (E): -0.038 -0.034 ----- -0.284 -0.211 -0.379 RESID 69 (K): 0.879 -0.501 ----- 0.150 0.421 0.333 RESID 70 (D): 4.113 0.189 ----- -2.353 -2.649 0.037 RESID 71 (L): -0.182 0.004 ----- -0.893 -0.851 -0.651 RESID 72 (E): 1.742 0.167 ----- 0.149 0.265 0.042 RESID 73 (K): 1.413 -0.203 ----- 1.378 0.232 -0.080 RESID 74 (L): -5.878 -0.155 ----- -0.772 -0.320 0.031 RESID 75 (D): -1.017 -0.203 ----- -0.474 1.648 -0.115 RESID 76 (L): -3.750 -0.263 ----- 0.214 -0.041 0.119 RESID 77 (V): 1.484 0.065 ----- 0.891 0.893 -0.027 RESID 78 (I): 1.552 0.033 ----- -0.863 -1.344 -0.159 RESID 79 (K): -1.088 -0.123 ----- 1.450 0.960 0.428 RESID 80 (Y): -0.176 0.046 ----- 0.712 -0.341 0.479 RESID 81 (M): -1.329 -0.440 ----- 1.794 0.933 -0.106 RESID 82 (K): 0.567 -0.665 ----- 1.421 1.756 0.200 RESID 83 (R): -2.998 -0.199 ----- -0.046 -0.047 -0.223 RESID 84 (L): -4.287 -0.111 ----- -0.193 1.139 0.217 RESID 85 (M): 0.533 0.084 ----- 0.759 0.061 0.874 RESID 86 (Q): -0.029 0.079 ----- -0.719 -1.742 0.035 RESID 87 (Q): 0.244 0.088 ----- -0.264 0.521 -0.287 RESID 88 (S): -2.499 0.178 ----- -1.281 -0.420 -0.238 RESID 89 (V): 5.126 -0.062 ----- -0.875 -0.547 -0.252 RESID 90 (E): -0.340 -0.075 ----- 0.311 -0.466 0.264 RESID 91 (S): ----- 0.118 ----- -1.513 0.527 ----- RESID 92 (V): ----- 0.293 ----- -0.316 -0.392 ----- RESID 93 (W): 2.764 0.122 ----- -0.372 0.329 0.059 RESID 94 (N): 1.015 -0.105 ----- 0.335 0.177 -0.327 RESID 95 (M): -1.113 -0.048 ----- -0.440 0.004 0.162 RESID 96 (A): 0.123 0.059 ----- 0.194 -0.612 0.295 RESID 97 (F): -1.650 -0.117 ----- 2.331 -0.860 0.302 RESID 98 (D): -1.196 0.187 ----- 0.958 -0.138 -0.009 RESID 99 (F): -1.050 0.156 ----- -0.361 0.248 -0.083 RESID 100 (I): 3.548 -0.099 ----- 0.595 0.722 0.658 RESID 101 (L): -0.843 -0.067 ----- -0.194 -0.523 1.046 RESID 102 (D): 0.286 -0.084 ----- 0.749 0.119 0.035 RESID 103 (N): -1.109 -0.502 ----- 2.215 -0.542 0.087 RESID 104 (V): -1.958 -0.331 ----- 0.109 0.437 -0.344 RESID 105 (Q): 0.458 0.396 ----- 0.273 0.755 0.601 RESID 106 (V): -1.296 -0.036 ----- 0.279 0.133 -0.021 RESID 107 (V): 0.450 0.043 ----- 0.566 -0.449 0.025 RESID 108 (L): 3.519 -0.182 ----- 0.586 0.471 0.124 RESID 109 (Q): 0.664 -0.155 ----- 0.237 -0.471 0.558 RESID 110 (Q): 0.012 0.005 ----- -0.110 0.125 0.199 RESID 111 (T): -0.519 -0.019 ----- 0.124 0.174 0.479 RESID 112 (Y): 0.813 0.030 ----- -0.382 0.764 0.034 RESID 113 (G): 3.440 ----- ----- 0.969 ----- 0.077 RESID 114 (S): -1.438 -0.048 ----- -0.168 0.141 -0.430 RESID 115 (T): 0.142 -0.217 ----- 0.304 -0.939 -0.092 RESID 116 (L): 1.784 -0.234 ----- 0.353 -1.213 0.301 RESID 117 (K): -0.880 0.016 ----- -0.382 1.378 -0.133 RESID 118 (V): -1.070 -0.402 ----- 0.478 0.394 -0.017 DATA CS_STAT_INFO N RMS: 2.489 ppm Count: 89 Average Difference: 0.038 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 97 Average Difference: 0.080 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 95 Average Difference: -0.197 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 93 Average Difference: -0.083 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 89 Average Difference: -0.114 +/- 0.463 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 124.027 -0.719 RESID 24 (A): HA 4.544 4.544 4.714 -0.170 RESID 24 (A): CA 50.311 50.311 49.904 0.407 RESID 24 (A): CB 18.597 18.597 19.578 -0.981 RESID 24 (A): H 7.820 7.820 7.904 -0.084 RESID 25 (P): HA 4.638 4.638 4.422 0.216 RESID 25 (P): CA 63.251 63.251 62.941 0.310 RESID 25 (P): CB 31.862 31.862 30.450 1.412 RESID 26 (N): N 120.016 120.016 120.592 -0.576 RESID 26 (N): HA 5.227 5.227 5.563 -0.336 RESID 26 (N): CA 52.623 52.623 52.089 0.534 RESID 26 (N): CB 44.139 44.139 42.044 2.095 RESID 26 (N): H 9.079 9.079 8.091 0.988 RESID 27 (L): N 123.375 123.375 124.096 -0.721 RESID 27 (L): HA 4.237 4.237 4.493 -0.256 RESID 27 (L): CA 52.303 52.303 53.043 -0.740 RESID 27 (L): CB 42.817 42.817 42.612 0.205 RESID 27 (L): H 8.098 8.098 8.485 -0.387 RESID 28 (A): N 126.889 126.889 129.591 -2.702 RESID 28 (A): HA 3.674 3.674 3.955 -0.281 RESID 28 (A): CA 52.381 52.381 52.628 -0.247 RESID 28 (A): CB 18.929 18.929 17.075 1.854 RESID 28 (A): H 9.215 9.215 8.993 0.222 RESID 29 (G): N 102.532 102.532 101.702 0.830 RESID 29 (G): CA 44.838 44.838 44.718 0.120 RESID 29 (G): H 7.943 7.943 8.304 -0.361 RESID 30 (A): N 125.002 125.002 121.978 3.024 RESID 30 (A): HA 4.251 4.251 4.849 -0.598 RESID 30 (A): CA 52.148 52.148 50.588 1.560 RESID 30 (A): CB 19.434 19.434 20.560 -1.126 RESID 30 (A): H 8.040 8.040 7.596 0.444 RESID 31 (V): N 119.492 119.492 124.614 -5.122 RESID 31 (V): HA 4.268 4.268 4.111 0.157 RESID 31 (V): CA 62.397 62.397 63.467 -1.070 RESID 31 (V): CB 34.958 34.958 32.653 2.305 RESID 31 (V): H 8.415 8.415 8.671 -0.256 RESID 32 (E): N 122.142 122.142 119.135 3.007 RESID 32 (E): HA 4.274 4.274 4.319 -0.045 RESID 32 (E): CA 56.196 56.196 56.127 0.069 RESID 32 (E): CB 29.339 29.339 30.428 -1.089 RESID 32 (E): H 8.757 8.757 7.913 0.844 RESID 33 (F): HA 4.255 4.255 4.228 0.027 RESID 33 (F): CA 61.336 61.336 62.091 -0.755 RESID 33 (F): CB 38.644 38.644 39.490 -0.846 RESID 34 (S): N 112.028 112.028 113.429 -1.401 RESID 34 (S): HA 3.652 3.652 3.645 0.007 RESID 34 (S): CA 61.642 61.642 61.340 0.302 RESID 34 (S): CB 61.807 61.807 62.209 -0.402 RESID 34 (S): H 8.902 8.902 8.329 0.573 RESID 35 (D): N 121.321 121.321 119.867 1.454 RESID 35 (D): HA 4.498 4.498 4.456 0.042 RESID 35 (D): CA 56.560 56.560 56.289 0.271 RESID 35 (D): CB 41.227 41.227 40.419 0.808 RESID 35 (D): H 6.930 6.930 8.328 -1.398 RESID 36 (V): N 123.532 123.532 119.567 3.965 RESID 36 (V): HA 3.248 3.248 3.478 -0.230 RESID 36 (V): CA 67.358 67.358 66.097 1.261 RESID 36 (V): CB 32.092 32.092 31.598 0.494 RESID 36 (V): H 8.014 8.014 7.481 0.533 RESID 37 (K): N 118.036 118.036 117.632 0.404 RESID 37 (K): HA 3.467 3.467 3.632 -0.165 RESID 37 (K): CA 60.249 60.249 59.300 0.949 RESID 37 (K): CB 31.309 31.309 30.582 0.727 RESID 37 (K): H 8.384 8.384 7.979 0.405 RESID 38 (T): N 115.765 115.765 116.609 -0.844 RESID 38 (T): HA 3.872 3.872 4.046 -0.174 RESID 38 (T): CA 66.652 66.652 66.854 -0.202 RESID 38 (T): CB 68.664 68.664 68.481 0.183 RESID 38 (T): H 7.344 7.344 7.337 0.007 RESID 39 (L): N 123.362 123.362 120.899 2.463 RESID 39 (L): HA 4.347 4.347 4.238 0.109 RESID 39 (L): CA 58.257 58.257 57.783 0.474 RESID 39 (L): CB 43.306 43.306 41.523 1.782 RESID 39 (L): H 7.701 7.701 7.277 0.424 RESID 40 (L): N 118.128 118.128 120.022 -1.894 RESID 40 (L): HA 4.375 4.375 4.137 0.238 RESID 40 (L): CA 58.311 58.311 58.243 0.068 RESID 40 (L): CB 42.788 42.788 41.431 1.357 RESID 40 (L): H 8.434 8.434 7.761 0.673 RESID 41 (K): N 117.838 117.838 119.078 -1.240 RESID 41 (K): HA 3.862 3.862 3.864 -0.002 RESID 41 (K): CA 59.896 59.896 59.779 0.117 RESID 41 (K): CB 31.696 31.696 32.653 -0.957 RESID 41 (K): H 8.571 8.571 8.345 0.226 RESID 42 (E): N 122.248 122.248 116.609 5.639 RESID 42 (E): HA 3.891 3.891 4.231 -0.340 RESID 42 (E): CA 59.946 59.946 58.119 1.827 RESID 42 (E): CB 29.603 29.603 29.559 0.044 RESID 42 (E): H 8.276 8.276 7.783 0.493 RESID 43 (W): N 123.115 123.115 121.882 1.233 RESID 43 (W): HA 3.025 3.025 4.467 -1.442 RESID 43 (W): CA 58.805 58.805 60.520 -1.716 RESID 43 (W): CB 28.652 28.652 29.428 -0.776 RESID 43 (W): H 8.318 8.318 8.003 0.315 RESID 44 (I): N 112.941 112.941 113.844 -0.903 RESID 44 (I): HA 2.539 2.539 3.446 -0.907 RESID 44 (I): CA 62.441 62.441 60.843 1.597 RESID 44 (I): CB 38.393 38.393 37.857 0.536 RESID 44 (I): H 7.567 7.567 7.400 0.167 RESID 45 (T): N 106.451 106.451 112.596 -6.145 RESID 45 (T): HA 4.080 4.080 4.333 -0.253 RESID 45 (T): CA 63.681 63.681 63.834 -0.153 RESID 45 (T): CB 70.147 70.147 69.719 0.428 RESID 45 (T): H 7.653 7.653 7.608 0.045 RESID 46 (T): N 110.600 110.600 116.253 -5.653 RESID 46 (T): HA 4.557 4.557 4.269 0.288 RESID 46 (T): CA 62.972 62.972 64.618 -1.646 RESID 46 (T): CB 71.039 71.039 69.415 1.624 RESID 46 (T): H 7.502 7.502 8.231 -0.729 RESID 47 (I): N 124.370 124.370 121.157 3.213 RESID 47 (I): HA 4.473 4.473 4.297 0.176 RESID 47 (I): CA 58.603 58.603 60.999 -2.396 RESID 47 (I): CB 36.501 36.501 40.724 -4.223 RESID 47 (I): H 7.533 7.533 7.408 0.125 RESID 48 (S): N 119.846 119.846 121.026 -1.180 RESID 48 (S): HA 4.498 4.498 4.773 -0.275 RESID 48 (S): CA 59.280 59.280 59.517 -0.237 RESID 48 (S): CB 63.813 63.813 64.620 -0.807 RESID 48 (S): H 8.423 8.423 8.748 -0.325 RESID 49 (D): N 119.475 119.475 120.316 -0.841 RESID 49 (D): HA 4.799 4.799 4.726 0.073 RESID 49 (D): CA 50.804 50.804 51.402 -0.598 RESID 49 (D): CB 41.481 41.481 41.309 0.172 RESID 49 (D): H 7.298 7.298 8.004 -0.706 RESID 50 (P): HA 4.168 4.168 4.456 -0.288 RESID 50 (P): CA 61.912 61.912 62.780 -0.868 RESID 50 (P): CB 31.747 31.747 32.804 -1.057 RESID 51 (M): N 121.983 121.983 120.355 1.628 RESID 51 (M): HA 4.492 4.492 4.648 -0.156 RESID 51 (M): CA 55.165 55.165 54.410 0.755 RESID 51 (M): CB 33.974 33.974 34.782 -0.808 RESID 51 (M): H 9.258 9.258 8.853 0.405 RESID 52 (E): HA 3.832 3.832 3.735 0.097 RESID 52 (E): CA 60.499 60.499 60.369 0.130 RESID 52 (E): CB 29.723 29.723 29.206 0.517 RESID 53 (E): N 116.755 116.755 118.430 -1.675 RESID 53 (E): HA 4.065 4.065 4.129 -0.064 RESID 53 (E): CA 60.171 60.171 59.799 0.372 RESID 53 (E): CB 29.644 29.644 28.992 0.652 RESID 53 (E): H 9.834 9.834 8.648 1.186 RESID 54 (D): N 117.972 117.972 119.748 -1.776 RESID 54 (D): HA 4.998 4.998 4.311 0.687 RESID 54 (D): CA 58.061 58.061 57.005 1.056 RESID 54 (D): CB 42.266 42.266 40.185 2.081 RESID 54 (D): H 7.348 7.348 8.445 -1.097 RESID 55 (I): N 122.004 122.004 119.789 2.215 RESID 55 (I): HA 3.935 3.935 4.074 -0.139 RESID 55 (I): CA 66.531 66.531 64.532 1.999 RESID 55 (I): CB 38.139 38.139 38.068 0.071 RESID 55 (I): H 8.081 8.081 8.121 -0.040 RESID 56 (L): N 117.547 117.547 120.839 -3.292 RESID 56 (L): HA 4.150 4.150 4.142 0.008 RESID 56 (L): CA 57.935 57.935 58.202 -0.267 RESID 56 (L): CB 40.977 40.977 41.618 -0.641 RESID 56 (L): H 8.770 8.770 7.868 0.902 RESID 57 (Q): N 119.917 119.917 117.227 2.690 RESID 57 (Q): HA 4.066 4.066 4.037 0.029 RESID 57 (Q): CA 60.371 60.371 58.824 1.548 RESID 57 (Q): CB 27.940 27.940 28.191 -0.251 RESID 57 (Q): H 7.734 7.734 8.069 -0.335 RESID 58 (V): N 122.347 122.347 118.490 3.857 RESID 58 (V): HA 3.615 3.615 3.778 -0.163 RESID 58 (V): CA 67.230 67.230 66.272 0.958 RESID 58 (V): CB 31.272 31.272 31.634 -0.362 RESID 58 (V): H 7.727 7.727 7.586 0.141 RESID 59 (V): N 121.131 121.131 121.311 -0.180 RESID 59 (V): HA 3.406 3.406 3.745 -0.339 RESID 59 (V): CA 68.048 68.048 66.381 1.667 RESID 59 (V): CB 31.542 31.542 30.951 0.591 RESID 59 (V): H 8.341 8.341 7.710 0.631 RESID 60 (R): N 120.942 120.942 118.002 2.940 RESID 60 (R): HA 4.115 4.115 4.168 -0.053 RESID 60 (R): CA 58.413 58.413 58.387 0.026 RESID 60 (R): CB 29.741 29.741 29.468 0.273 RESID 60 (R): H 8.457 8.457 7.931 0.526 RESID 61 (Y): N 120.718 120.718 121.519 -0.801 RESID 61 (Y): HA 4.566 4.566 4.319 0.247 RESID 61 (Y): CA 60.754 60.754 61.482 -0.728 RESID 61 (Y): CB 38.353 38.353 38.803 -0.450 RESID 61 (Y): H 7.833 7.833 7.494 0.339 RESID 62 (C): N 114.924 114.924 117.633 -2.709 RESID 62 (C): HA 3.673 3.673 4.031 -0.358 RESID 62 (C): CA 64.281 64.281 63.046 1.235 RESID 62 (C): CB 27.717 27.717 27.629 0.088 RESID 62 (C): H 8.079 8.079 8.438 -0.359 RESID 63 (T): N 114.103 114.103 113.421 0.682 RESID 63 (T): HA 3.852 3.852 3.994 -0.142 RESID 63 (T): CA 66.871 66.871 66.340 0.531 RESID 63 (T): CB 67.762 67.762 68.157 -0.395 RESID 63 (T): H 8.721 8.721 8.505 0.216 RESID 64 (D): N 126.664 126.664 121.081 5.583 RESID 64 (D): HA 4.421 4.421 4.568 -0.147 RESID 64 (D): CA 57.784 57.784 56.766 1.018 RESID 64 (D): CB 39.241 39.241 40.161 -0.920 RESID 64 (D): H 8.771 8.771 7.463 1.308 RESID 65 (L): N 119.722 119.722 120.941 -1.219 RESID 65 (L): HA 3.872 3.872 3.968 -0.096 RESID 65 (L): CA 58.251 58.251 57.837 0.414 RESID 65 (L): CB 41.490 41.490 41.651 -0.161 RESID 65 (L): H 7.850 7.850 7.519 0.331 RESID 66 (I): N 119.189 119.189 120.186 -0.997 RESID 66 (I): HA 3.398 3.398 3.877 -0.479 RESID 66 (I): CA 66.198 66.198 65.734 0.464 RESID 66 (I): CB 37.730 37.730 38.034 -0.304 RESID 66 (I): H 7.636 7.636 7.513 0.123 RESID 67 (E): N 123.166 123.166 118.460 4.706 RESID 67 (E): HA 3.995 3.995 4.149 -0.154 RESID 67 (E): CA 59.595 59.595 58.519 1.077 RESID 67 (E): CB 29.183 29.183 29.295 -0.112 RESID 67 (E): H 8.512 8.512 7.782 0.730 RESID 68 (E): N 116.524 116.524 117.118 -0.594 RESID 68 (E): HA 4.295 4.295 4.319 -0.024 RESID 68 (E): CA 55.778 55.778 56.170 -0.392 RESID 68 (E): CB 29.535 29.535 29.937 -0.402 RESID 68 (E): H 7.633 7.633 7.922 -0.289 RESID 69 (K): N 116.625 116.625 115.561 1.064 RESID 69 (K): HA 3.645 3.645 4.110 -0.465 RESID 69 (K): CA 57.369 57.369 57.040 0.329 RESID 69 (K): CB 29.800 29.800 29.558 0.242 RESID 69 (K): H 8.066 8.066 7.886 0.180 RESID 70 (D): N 122.727 122.727 118.614 4.113 RESID 70 (D): HA 5.040 5.040 4.924 0.116 RESID 70 (D): CA 51.396 51.396 52.872 -1.476 RESID 70 (D): CB 38.761 38.761 41.209 -2.447 RESID 70 (D): H 8.483 8.483 8.561 -0.078 RESID 71 (L): N 119.712 119.712 120.290 -0.578 RESID 71 (L): HA 3.881 3.881 3.832 0.049 RESID 71 (L): CA 56.512 56.512 57.290 -0.778 RESID 71 (L): CB 40.247 40.247 41.129 -0.882 RESID 71 (L): H 7.515 7.515 8.237 -0.722 RESID 72 (E): N 121.320 121.320 119.899 1.421 RESID 72 (E): HA 4.048 4.048 3.866 0.182 RESID 72 (E): CA 59.506 59.506 59.482 0.024 RESID 72 (E): CB 29.319 29.319 29.272 0.047 RESID 72 (E): H 8.561 8.561 8.564 -0.003 RESID 73 (K): N 119.338 119.338 117.451 1.887 RESID 73 (K): HA 3.737 3.737 3.959 -0.222 RESID 73 (K): CA 59.508 59.508 58.162 1.346 RESID 73 (K): CB 32.369 32.369 32.186 0.183 RESID 73 (K): H 7.448 7.448 7.516 -0.068 RESID 74 (L): N 117.830 117.830 123.671 -5.841 RESID 74 (L): HA 3.880 3.880 4.016 -0.136 RESID 74 (L): CA 57.942 57.942 58.750 -0.808 RESID 74 (L): CB 41.496 41.496 41.819 -0.323 RESID 74 (L): H 7.516 7.516 7.456 0.060 RESID 75 (D): N 117.736 117.736 118.752 -1.016 RESID 75 (D): HA 4.242 4.242 4.421 -0.179 RESID 75 (D): CA 57.852 57.852 58.326 -0.474 RESID 75 (D): CB 42.323 42.323 40.631 1.692 RESID 75 (D): H 7.828 7.828 7.966 -0.138 RESID 76 (L): N 116.254 116.254 119.842 -3.588 RESID 76 (L): HA 3.910 3.910 4.161 -0.251 RESID 76 (L): CA 57.957 57.957 57.753 0.204 RESID 76 (L): CB 41.827 41.827 41.948 -0.121 RESID 76 (L): H 7.454 7.454 7.364 0.090 RESID 77 (V): N 120.653 120.653 119.406 1.247 RESID 77 (V): HA 3.964 3.964 3.775 0.189 RESID 77 (V): CA 66.879 66.879 67.425 -0.547 RESID 77 (V): CB 32.019 32.019 31.960 0.059 RESID 77 (V): H 8.626 8.626 8.605 0.021 RESID 78 (I): N 122.189 122.189 120.530 1.659 RESID 78 (I): HA 3.986 3.986 3.963 0.023 RESID 78 (I): CA 63.840 63.840 64.471 -0.630 RESID 78 (I): CB 35.672 35.672 37.068 -1.396 RESID 78 (I): H 8.755 8.755 8.935 -0.180 RESID 79 (K): N 119.030 119.030 120.188 -1.158 RESID 79 (K): HA 3.881 3.881 3.987 -0.106 RESID 79 (K): CA 60.438 60.438 58.979 1.459 RESID 79 (K): CB 32.622 32.622 31.665 0.957 RESID 79 (K): H 8.413 8.413 7.987 0.426 RESID 80 (Y): N 121.226 121.226 121.380 -0.154 RESID 80 (Y): HA 4.308 4.308 4.257 0.051 RESID 80 (Y): CA 62.004 62.004 61.276 0.728 RESID 80 (Y): CB 39.011 39.011 39.360 -0.349 RESID 80 (Y): H 8.205 8.205 7.759 0.446 RESID 81 (M): N 116.428 116.428 117.731 -1.303 RESID 81 (M): HA 3.711 3.711 4.148 -0.437 RESID 81 (M): CA 60.733 60.733 58.927 1.806 RESID 81 (M): CB 33.894 33.894 32.960 0.934 RESID 81 (M): H 8.578 8.578 8.620 -0.042 RESID 82 (K): N 119.778 119.778 119.135 0.643 RESID 82 (K): HA 2.693 2.693 3.335 -0.642 RESID 82 (K): CA 59.983 59.983 58.522 1.461 RESID 82 (K): CB 32.791 32.791 30.995 1.796 RESID 82 (K): H 8.594 8.594 8.362 0.232 RESID 83 (R): N 116.474 116.474 119.349 -2.875 RESID 83 (R): HA 3.854 3.854 4.055 -0.201 RESID 83 (R): CA 58.481 58.481 58.434 0.047 RESID 83 (R): CB 29.602 29.602 29.632 -0.030 RESID 83 (R): H 7.145 7.145 7.355 -0.210 RESID 84 (L): N 116.576 116.576 120.874 -4.298 RESID 84 (L): HA 3.828 3.828 3.912 -0.084 RESID 84 (L): CA 56.934 56.934 57.038 -0.104 RESID 84 (L): CB 43.039 43.039 41.948 1.091 RESID 84 (L): H 7.284 7.284 7.049 0.235 RESID 85 (M): N 115.841 115.841 114.515 1.326 RESID 85 (M): HA 3.756 3.756 3.659 0.097 RESID 85 (M): CA 59.260 59.260 58.367 0.893 RESID 85 (M): CB 32.487 32.487 32.439 0.048 RESID 85 (M): H 8.683 8.683 7.717 0.966 RESID 86 (Q): N 114.640 114.640 114.141 0.499 RESID 86 (Q): HA 4.361 4.361 4.156 0.205 RESID 86 (Q): CA 56.857 56.857 57.440 -0.583 RESID 86 (Q): CB 27.630 27.630 29.597 -1.967 RESID 86 (Q): H 7.513 7.513 7.397 0.116 RESID 87 (Q): N 117.352 117.352 117.036 0.316 RESID 87 (Q): HA 4.222 4.222 4.278 -0.056 RESID 87 (Q): CA 56.334 56.334 55.883 0.451 RESID 87 (Q): CB 29.139 29.139 29.008 0.132 RESID 87 (Q): H 7.277 7.277 7.504 -0.227 RESID 88 (S): N 113.778 113.778 115.026 -1.248 RESID 88 (S): HA 4.431 4.431 4.290 0.141 RESID 88 (S): CA 58.372 58.372 58.005 0.367 RESID 88 (S): CB 63.525 63.525 64.015 -0.490 RESID 88 (S): H 7.482 7.482 7.420 0.062 RESID 89 (V): N 120.934 120.934 118.325 2.609 RESID 89 (V): HA 4.163 4.163 4.160 0.003 RESID 89 (V): CA 62.661 62.661 62.868 -0.207 RESID 89 (V): CB 31.972 31.972 32.494 -0.522 RESID 89 (V): H 8.188 8.188 8.613 -0.425 RESID 90 (E): N 120.714 120.714 120.404 0.310 RESID 90 (E): HA 4.441 4.441 4.531 -0.090 RESID 90 (E): CA 55.945 55.945 55.723 0.222 RESID 90 (E): CB 29.607 29.607 30.256 -0.649 RESID 90 (E): H 8.411 8.411 8.182 0.229 RESID 91 (S): HA 4.451 4.451 4.298 0.153 RESID 91 (S): CA 59.681 59.681 60.660 -0.979 RESID 91 (S): CB 63.893 63.893 63.236 0.657 RESID 92 (V): HA 4.012 4.012 3.744 0.268 RESID 92 (V): CA 64.738 64.738 64.790 -0.052 RESID 92 (V): CB 31.013 31.013 30.874 0.139 RESID 93 (W): N 121.614 121.614 120.320 1.294 RESID 93 (W): HA 4.499 4.499 4.339 0.160 RESID 93 (W): CA 59.676 59.676 60.365 -0.689 RESID 93 (W): CB 29.857 29.857 29.591 0.266 RESID 93 (W): H 7.551 7.551 7.343 0.208 RESID 94 (N): N 119.013 119.013 117.526 1.487 RESID 94 (N): HA 4.395 4.395 4.456 -0.061 RESID 94 (N): CA 57.238 57.238 56.647 0.591 RESID 94 (N): CB 38.747 38.747 38.599 0.149 RESID 94 (N): H 7.794 7.794 7.938 -0.144 RESID 95 (M): N 117.158 117.158 118.171 -1.013 RESID 95 (M): HA 4.346 4.346 4.387 -0.041 RESID 95 (M): CA 58.445 58.445 58.672 -0.227 RESID 95 (M): CB 32.436 32.436 32.456 -0.021 RESID 95 (M): H 7.751 7.751 7.593 0.158 RESID 96 (A): N 123.406 123.406 123.416 -0.010 RESID 96 (A): HA 4.207 4.207 4.077 0.130 RESID 96 (A): CA 55.445 55.445 55.403 0.042 RESID 96 (A): CB 17.505 17.505 18.327 -0.822 RESID 96 (A): H 7.920 7.920 7.697 0.223 RESID 97 (F): N 117.830 117.830 118.720 -0.890 RESID 97 (F): HA 4.204 4.204 4.316 -0.112 RESID 97 (F): CA 62.853 62.853 60.347 2.506 RESID 97 (F): CB 38.147 38.147 39.061 -0.914 RESID 97 (F): H 8.431 8.431 8.045 0.386 RESID 98 (D): N 118.570 118.570 120.146 -1.576 RESID 98 (D): HA 4.248 4.248 4.047 0.201 RESID 98 (D): CA 57.702 57.702 57.151 0.551 RESID 98 (D): CB 40.400 40.400 40.897 -0.497 RESID 98 (D): H 7.805 7.805 7.681 0.124 RESID 99 (F): N 119.874 119.874 121.380 -1.506 RESID 99 (F): HA 4.294 4.294 4.130 0.164 RESID 99 (F): CA 61.183 61.183 61.527 -0.344 RESID 99 (F): CB 39.482 39.482 39.197 0.285 RESID 99 (F): H 7.920 7.920 8.123 -0.203 RESID 100 (I): N 122.589 122.589 119.160 3.429 RESID 100 (I): HA 3.403 3.403 3.534 -0.131 RESID 100 (I): CA 66.097 66.097 65.708 0.389 RESID 100 (I): CB 38.692 38.692 37.973 0.719 RESID 100 (I): H 8.573 8.573 7.807 0.766 RESID 101 (L): N 119.531 119.531 120.221 -0.690 RESID 101 (L): HA 3.714 3.714 3.809 -0.095 RESID 101 (L): CA 57.998 57.998 57.922 0.076 RESID 101 (L): CB 40.707 40.707 41.252 -0.545 RESID 101 (L): H 8.716 8.716 7.479 1.237 RESID 102 (D): N 118.371 118.371 118.822 -0.451 RESID 102 (D): HA 4.251 4.251 4.324 -0.073 RESID 102 (D): CA 57.493 57.493 56.757 0.736 RESID 102 (D): CB 40.779 40.779 40.795 -0.016 RESID 102 (D): H 8.343 8.343 8.287 0.056 RESID 103 (N): N 115.409 115.409 115.637 -0.228 RESID 103 (N): HA 4.133 4.133 4.629 -0.496 RESID 103 (N): CA 57.079 57.079 55.174 1.905 RESID 103 (N): CB 39.990 39.990 39.938 0.052 RESID 103 (N): H 7.393 7.393 7.267 0.126 RESID 104 (V): N 119.972 119.972 122.518 -2.546 RESID 104 (V): HA 3.417 3.417 3.633 -0.216 RESID 104 (V): CA 66.949 66.949 67.439 -0.491 RESID 104 (V): CB 31.822 31.822 32.044 -0.222 RESID 104 (V): H 8.299 8.299 8.569 -0.270 RESID 105 (Q): N 118.449 118.449 117.908 0.541 RESID 105 (Q): HA 4.394 4.394 3.980 0.414 RESID 105 (Q): CA 59.020 59.020 58.768 0.252 RESID 105 (Q): CB 28.590 28.590 27.922 0.667 RESID 105 (Q): H 8.763 8.763 8.063 0.700 RESID 106 (V): N 118.643 118.643 120.047 -1.404 RESID 106 (V): HA 3.714 3.714 3.767 -0.053 RESID 106 (V): CA 66.408 66.408 66.069 0.339 RESID 106 (V): CB 31.697 31.697 31.385 0.312 RESID 106 (V): H 7.607 7.607 7.673 -0.066 RESID 107 (V): N 120.205 120.205 119.732 0.473 RESID 107 (V): HA 3.729 3.729 3.782 -0.053 RESID 107 (V): CA 66.373 66.373 65.590 0.784 RESID 107 (V): CB 31.318 31.318 31.587 -0.269 RESID 107 (V): H 7.329 7.329 7.307 0.022 RESID 108 (L): N 123.706 123.706 119.133 4.573 RESID 108 (L): HA 4.023 4.023 4.302 -0.279 RESID 108 (L): CA 58.902 58.902 57.874 1.028 RESID 108 (L): CB 41.975 41.975 41.509 0.466 RESID 108 (L): H 8.742 8.742 8.193 0.549 RESID 109 (Q): N 119.622 119.622 118.942 0.680 RESID 109 (Q): HA 3.981 3.981 4.134 -0.153 RESID 109 (Q): CA 59.066 59.066 58.843 0.223 RESID 109 (Q): CB 28.267 28.267 28.753 -0.486 RESID 109 (Q): H 8.456 8.456 7.984 0.472 RESID 110 (Q): N 117.492 117.492 117.006 0.486 RESID 110 (Q): HA 4.074 4.074 4.082 -0.008 RESID 110 (Q): CA 58.076 58.076 58.173 -0.097 RESID 110 (Q): CB 28.692 28.692 28.595 0.097 RESID 110 (Q): H 8.060 8.060 7.802 0.258 RESID 111 (T): N 112.944 112.944 113.479 -0.535 RESID 111 (T): HA 4.017 4.017 4.030 -0.013 RESID 111 (T): CA 65.020 65.020 64.637 0.383 RESID 111 (T): CB 69.543 69.543 69.733 -0.190 RESID 111 (T): H 7.934 7.934 7.436 0.498 RESID 112 (Y): N 118.273 118.273 117.864 0.409 RESID 112 (Y): HA 4.697 4.697 4.608 0.089 RESID 112 (Y): CA 58.420 58.420 58.892 -0.472 RESID 112 (Y): CB 40.341 40.341 39.579 0.762 RESID 112 (Y): H 8.404 8.404 8.359 0.045 RESID 113 (G): N 109.593 109.593 105.231 4.362 RESID 113 (G): CA 46.009 46.009 45.123 0.886 RESID 113 (G): H 7.990 7.990 7.888 0.102 RESID 114 (S): N 113.965 113.965 115.298 -1.333 RESID 114 (S): HA 4.630 4.630 4.658 -0.028 RESID 114 (S): CA 57.356 57.356 57.089 0.267 RESID 114 (S): CB 64.543 64.543 64.103 0.440 RESID 114 (S): H 7.636 7.636 7.981 -0.345 RESID 115 (T): N 110.456 110.456 110.508 -0.052 RESID 115 (T): HA 4.406 4.406 4.589 -0.183 RESID 115 (T): CA 61.125 61.125 60.189 0.936 RESID 115 (T): CB 70.288 70.288 70.790 -0.502 RESID 115 (T): H 7.828 7.828 7.911 -0.083 RESID 116 (L): N 123.832 123.832 121.213 2.619 RESID 116 (L): HA 4.306 4.306 4.483 -0.177 RESID 116 (L): CA 54.883 54.883 54.752 0.131 RESID 116 (L): CB 42.795 42.795 42.657 0.138 RESID 116 (L): H 8.741 8.741 8.679 0.062 RESID 117 (K): N 124.713 124.713 125.057 -0.344 RESID 117 (K): HA 4.413 4.413 4.487 -0.074 RESID 117 (K): CA 55.551 55.551 55.479 0.072 RESID 117 (K): CB 32.551 32.551 31.772 0.779 RESID 117 (K): H 8.479 8.479 8.647 -0.168 RESID 118 (V): N 122.419 122.419 122.570 -0.151 RESID 118 (V): HA 4.242 4.242 4.516 -0.274 RESID 118 (V): CA 61.955 61.955 60.592 1.363 RESID 118 (V): CB 32.837 32.837 31.888 0.949 RESID 118 (V): H 8.268 8.268 8.517 -0.249 N HA C CA CB H RESID 25 (P): ----- 0.216 ----- 0.310 1.412 ----- RESID 26 (N): -0.576 -0.336 ----- 0.534 2.095 0.988 RESID 27 (L): -0.721 -0.256 ----- -0.740 0.205 -0.387 RESID 28 (A): -2.702 -0.281 ----- -0.247 1.854 0.222 RESID 29 (G): 0.830 ----- ----- 0.120 ----- -0.361 RESID 30 (A): 3.024 -0.598 ----- 1.560 -1.126 0.444 RESID 31 (V): -5.122 0.157 ----- -1.070 2.305 -0.256 RESID 32 (E): 3.007 -0.045 ----- 0.069 -1.089 0.844 RESID 33 (F): ----- 0.027 ----- -0.755 -0.846 ----- RESID 34 (S): -1.401 0.007 ----- 0.302 -0.402 0.573 RESID 35 (D): 1.454 0.042 ----- 0.271 0.808 -1.398 RESID 36 (V): 3.965 -0.230 ----- 1.261 0.494 0.533 RESID 37 (K): 0.404 -0.165 ----- 0.949 0.727 0.405 RESID 38 (T): -0.844 -0.174 ----- -0.202 0.183 0.007 RESID 39 (L): 2.463 0.109 ----- 0.474 1.782 0.424 RESID 40 (L): -1.894 0.238 ----- 0.068 1.357 0.673 RESID 41 (K): -1.240 -0.002 ----- 0.117 -0.957 0.226 RESID 42 (E): 5.639 -0.340 ----- 1.827 0.044 0.493 RESID 43 (W): 1.233 -1.442 ----- -1.716 -0.776 0.315 RESID 44 (I): -0.903 -0.907 ----- 1.597 0.536 0.167 RESID 45 (T): -6.145 -0.253 ----- -0.153 0.428 0.045 RESID 46 (T): -5.653 0.288 ----- -1.646 1.624 -0.729 RESID 47 (I): 3.213 0.176 ----- -2.396 -4.223 0.125 RESID 48 (S): -1.180 -0.275 ----- -0.237 -0.807 -0.325 RESID 49 (D): -0.841 0.073 ----- -0.598 0.172 -0.706 RESID 50 (P): ----- -0.288 ----- -0.868 -1.057 ----- RESID 51 (M): 1.628 -0.156 ----- 0.755 -0.808 0.405 RESID 52 (E): ----- 0.097 ----- 0.130 0.517 ----- RESID 53 (E): -1.675 -0.064 ----- 0.372 0.652 1.186 RESID 54 (D): -1.776 0.687 ----- 1.056 2.081 -1.097 RESID 55 (I): 2.215 -0.139 ----- 1.999 0.071 -0.040 RESID 56 (L): -3.292 0.008 ----- -0.267 -0.641 0.902 RESID 57 (Q): 2.690 0.029 ----- 1.548 -0.251 -0.335 RESID 58 (V): 3.857 -0.163 ----- 0.958 -0.362 0.141 RESID 59 (V): -0.180 -0.339 ----- 1.667 0.591 0.631 RESID 60 (R): 2.940 -0.053 ----- 0.026 0.273 0.526 RESID 61 (Y): -0.801 0.247 ----- -0.728 -0.450 0.339 RESID 62 (C): -2.709 -0.358 ----- 1.235 0.088 -0.359 RESID 63 (T): 0.682 -0.142 ----- 0.531 -0.395 0.216 RESID 64 (D): 5.583 -0.147 ----- 1.018 -0.920 1.308 RESID 65 (L): -1.219 -0.096 ----- 0.414 -0.161 0.331 RESID 66 (I): -0.997 -0.479 ----- 0.464 -0.304 0.123 RESID 67 (E): 4.706 -0.154 ----- 1.077 -0.112 0.730 RESID 68 (E): -0.594 -0.024 ----- -0.392 -0.402 -0.289 RESID 69 (K): 1.064 -0.465 ----- 0.329 0.242 0.180 RESID 70 (D): 4.113 0.116 ----- -1.476 -2.447 -0.078 RESID 71 (L): -0.578 0.049 ----- -0.778 -0.882 -0.722 RESID 72 (E): 1.421 0.182 ----- 0.024 0.047 -0.003 RESID 73 (K): 1.887 -0.222 ----- 1.346 0.183 -0.068 RESID 74 (L): -5.841 -0.136 ----- -0.808 -0.323 0.060 RESID 75 (D): -1.016 -0.179 ----- -0.474 1.692 -0.138 RESID 76 (L): -3.588 -0.251 ----- 0.204 -0.121 0.090 RESID 77 (V): 1.247 0.189 ----- -0.547 0.059 0.021 RESID 78 (I): 1.659 0.023 ----- -0.630 -1.396 -0.180 RESID 79 (K): -1.158 -0.106 ----- 1.459 0.957 0.426 RESID 80 (Y): -0.154 0.051 ----- 0.728 -0.349 0.446 RESID 81 (M): -1.303 -0.437 ----- 1.806 0.934 -0.042 RESID 82 (K): 0.643 -0.642 ----- 1.461 1.796 0.232 RESID 83 (R): -2.875 -0.201 ----- 0.047 -0.030 -0.210 RESID 84 (L): -4.298 -0.084 ----- -0.104 1.091 0.235 RESID 85 (M): 1.326 0.097 ----- 0.893 0.048 0.966 RESID 86 (Q): 0.499 0.205 ----- -0.583 -1.967 0.116 RESID 87 (Q): 0.316 -0.056 ----- 0.451 0.132 -0.227 RESID 88 (S): -1.248 0.141 ----- 0.367 -0.490 0.062 RESID 89 (V): 2.609 0.003 ----- -0.207 -0.522 -0.425 RESID 90 (E): 0.310 -0.090 ----- 0.222 -0.649 0.229 RESID 91 (S): ----- 0.153 ----- -0.979 0.657 ----- RESID 92 (V): ----- 0.268 ----- -0.052 0.139 ----- RESID 93 (W): 1.294 0.160 ----- -0.689 0.266 0.208 RESID 94 (N): 1.487 -0.061 ----- 0.591 0.149 -0.144 RESID 95 (M): -1.013 -0.041 ----- -0.227 -0.021 0.158 RESID 96 (A): -0.010 0.130 ----- 0.042 -0.822 0.223 RESID 97 (F): -0.890 -0.112 ----- 2.506 -0.914 0.386 RESID 98 (D): -1.576 0.201 ----- 0.551 -0.497 0.124 RESID 99 (F): -1.506 0.164 ----- -0.344 0.285 -0.203 RESID 100 (I): 3.429 -0.131 ----- 0.389 0.719 0.766 RESID 101 (L): -0.690 -0.095 ----- 0.076 -0.545 1.237 RESID 102 (D): -0.451 -0.073 ----- 0.736 -0.016 0.056 RESID 103 (N): -0.228 -0.496 ----- 1.905 0.052 0.126 RESID 104 (V): -2.546 -0.216 ----- -0.491 -0.222 -0.270 RESID 105 (Q): 0.541 0.414 ----- 0.252 0.667 0.700 RESID 106 (V): -1.404 -0.053 ----- 0.339 0.312 -0.066 RESID 107 (V): 0.473 -0.053 ----- 0.784 -0.269 0.022 RESID 108 (L): 4.573 -0.279 ----- 1.028 0.466 0.549 RESID 109 (Q): 0.680 -0.153 ----- 0.223 -0.486 0.472 RESID 110 (Q): 0.486 -0.008 ----- -0.097 0.097 0.258 RESID 111 (T): -0.535 -0.013 ----- 0.383 -0.190 0.498 RESID 112 (Y): 0.409 0.089 ----- -0.472 0.762 0.045 RESID 113 (G): 4.362 ----- ----- 0.886 ----- 0.102 RESID 114 (S): -1.333 -0.028 ----- 0.267 0.440 -0.345 RESID 115 (T): -0.052 -0.183 ----- 0.936 -0.502 -0.083 RESID 116 (L): 2.619 -0.177 ----- 0.131 0.138 0.062 RESID 117 (K): -0.344 -0.074 ----- 0.072 0.779 -0.168 RESID 118 (V): -0.151 -0.274 ----- 1.363 0.949 -0.249 DATA CS_STAT_INFO N RMS: 2.418 ppm Count: 89 Average Difference: -0.101 +/- 2.430 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 97 Average Difference: 0.076 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 95 Average Difference: -0.263 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 93 Average Difference: -0.039 +/- 0.979 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 89 Average Difference: -0.139 +/- 0.467 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 24 (A): N 123.308 123.308 123.950 -0.642 RESID 24 (A): HA 4.544 4.544 4.577 -0.033 RESID 24 (A): CA 50.311 50.311 50.395 -0.084 RESID 24 (A): CB 18.597 18.597 19.115 -0.518 RESID 24 (A): H 7.820 7.820 8.061 -0.241 RESID 25 (P): HA 4.638 4.638 4.376 0.262 RESID 25 (P): CA 63.251 63.251 62.969 0.282 RESID 25 (P): CB 31.862 31.862 30.364 1.498 RESID 26 (N): N 120.016 120.016 120.037 -0.021 RESID 26 (N): HA 5.227 5.227 5.454 -0.227 RESID 26 (N): CA 52.623 52.623 52.070 0.553 RESID 26 (N): CB 44.139 44.139 42.206 1.933 RESID 26 (N): H 9.079 9.079 8.069 1.010 RESID 27 (L): N 123.375 123.375 123.797 -0.422 RESID 27 (L): HA 4.237 4.237 4.416 -0.179 RESID 27 (L): CA 52.303 52.303 53.173 -0.870 RESID 27 (L): CB 42.817 42.817 42.023 0.794 RESID 27 (L): H 8.098 8.098 8.476 -0.378 RESID 28 (A): N 126.889 126.889 130.013 -3.124 RESID 28 (A): HA 3.674 3.674 4.016 -0.342 RESID 28 (A): CA 52.381 52.381 52.597 -0.216 RESID 28 (A): CB 18.929 18.929 16.941 1.988 RESID 28 (A): H 9.215 9.215 8.975 0.240 RESID 29 (G): N 102.532 102.532 103.065 -0.533 RESID 29 (G): CA 44.838 44.838 44.837 0.001 RESID 29 (G): H 7.943 7.943 8.555 -0.612 RESID 30 (A): N 125.002 125.002 122.568 2.434 RESID 30 (A): HA 4.251 4.251 4.489 -0.237 RESID 30 (A): CA 52.148 52.148 51.146 1.002 RESID 30 (A): CB 19.434 19.434 19.738 -0.304 RESID 30 (A): H 8.040 8.040 7.470 0.570 RESID 31 (V): N 119.492 119.492 124.325 -4.833 RESID 31 (V): HA 4.268 4.268 4.020 0.248 RESID 31 (V): CA 62.397 62.397 64.193 -1.796 RESID 31 (V): CB 34.958 34.958 32.608 2.350 RESID 31 (V): H 8.415 8.415 8.373 0.042 RESID 32 (E): N 122.142 122.142 118.751 3.391 RESID 32 (E): HA 4.274 4.274 4.320 -0.046 RESID 32 (E): CA 56.196 56.196 56.334 -0.138 RESID 32 (E): CB 29.339 29.339 30.224 -0.885 RESID 32 (E): H 8.757 8.757 7.851 0.906 RESID 33 (F): HA 4.255 4.255 4.135 0.120 RESID 33 (F): CA 61.336 61.336 61.947 -0.611 RESID 33 (F): CB 38.644 38.644 39.438 -0.794 RESID 34 (S): N 112.028 112.028 113.683 -1.655 RESID 34 (S): HA 3.652 3.652 3.716 -0.064 RESID 34 (S): CA 61.642 61.642 61.254 0.388 RESID 34 (S): CB 61.807 61.807 62.723 -0.916 RESID 34 (S): H 8.902 8.902 8.700 0.202 RESID 35 (D): N 121.321 121.321 120.795 0.526 RESID 35 (D): HA 4.498 4.498 4.403 0.095 RESID 35 (D): CA 56.560 56.560 56.852 -0.292 RESID 35 (D): CB 41.227 41.227 40.681 0.546 RESID 35 (D): H 6.930 6.930 7.623 -0.693 RESID 36 (V): N 123.532 123.532 119.767 3.765 RESID 36 (V): HA 3.248 3.248 3.485 -0.237 RESID 36 (V): CA 67.358 67.358 66.143 1.215 RESID 36 (V): CB 32.092 32.092 31.578 0.514 RESID 36 (V): H 8.014 8.014 7.371 0.643 RESID 37 (K): N 118.036 118.036 117.749 0.287 RESID 37 (K): HA 3.467 3.467 3.588 -0.121 RESID 37 (K): CA 60.249 60.249 59.290 0.959 RESID 37 (K): CB 31.309 31.309 30.535 0.773 RESID 37 (K): H 8.384 8.384 7.935 0.449 RESID 38 (T): N 115.765 115.765 116.998 -1.233 RESID 38 (T): HA 3.872 3.872 4.054 -0.182 RESID 38 (T): CA 66.652 66.652 66.162 0.490 RESID 38 (T): CB 68.664 68.664 68.705 -0.041 RESID 38 (T): H 7.344 7.344 7.306 0.038 RESID 39 (L): N 123.362 123.362 121.675 1.687 RESID 39 (L): HA 4.347 4.347 4.322 0.025 RESID 39 (L): CA 58.257 58.257 57.706 0.551 RESID 39 (L): CB 43.306 43.306 41.707 1.599 RESID 39 (L): H 7.701 7.701 7.310 0.391 RESID 40 (L): N 118.128 118.128 119.472 -1.344 RESID 40 (L): HA 4.375 4.375 4.127 0.248 RESID 40 (L): CA 58.311 58.311 58.159 0.152 RESID 40 (L): CB 42.788 42.788 41.398 1.390 RESID 40 (L): H 8.434 8.434 7.846 0.588 RESID 41 (K): N 117.838 117.838 119.348 -1.510 RESID 41 (K): HA 3.862 3.862 3.855 0.007 RESID 41 (K): CA 59.896 59.896 59.862 0.034 RESID 41 (K): CB 31.696 31.696 32.626 -0.930 RESID 41 (K): H 8.571 8.571 8.340 0.231 RESID 42 (E): N 122.248 122.248 116.927 5.321 RESID 42 (E): HA 3.891 3.891 4.227 -0.336 RESID 42 (E): CA 59.946 59.946 58.207 1.739 RESID 42 (E): CB 29.603 29.603 29.430 0.173 RESID 42 (E): H 8.276 8.276 7.818 0.458 RESID 43 (W): N 123.115 123.115 122.778 0.337 RESID 43 (W): HA 3.025 3.025 4.490 -1.465 RESID 43 (W): CA 58.805 58.805 60.448 -1.643 RESID 43 (W): CB 28.652 28.652 29.590 -0.938 RESID 43 (W): H 8.318 8.318 8.235 0.083 RESID 44 (I): N 112.941 112.941 115.731 -2.790 RESID 44 (I): HA 2.539 2.539 3.552 -1.013 RESID 44 (I): CA 62.441 62.441 61.474 0.967 RESID 44 (I): CB 38.393 38.393 38.056 0.337 RESID 44 (I): H 7.567 7.567 7.532 0.035 RESID 45 (T): N 106.451 106.451 111.109 -4.658 RESID 45 (T): HA 4.080 4.080 4.325 -0.245 RESID 45 (T): CA 63.681 63.681 64.703 -1.022 RESID 45 (T): CB 70.147 70.147 69.575 0.572 RESID 45 (T): H 7.653 7.653 7.598 0.055 RESID 46 (T): N 110.600 110.600 116.536 -5.936 RESID 46 (T): HA 4.557 4.557 4.197 0.360 RESID 46 (T): CA 62.972 62.972 65.582 -2.611 RESID 46 (T): CB 71.039 71.039 69.339 1.700 RESID 46 (T): H 7.502 7.502 8.086 -0.584 RESID 47 (I): N 124.370 124.370 120.997 3.373 RESID 47 (I): HA 4.473 4.473 4.354 0.119 RESID 47 (I): CA 58.603 58.603 60.570 -1.967 RESID 47 (I): CB 36.501 36.501 40.690 -4.189 RESID 47 (I): H 7.533 7.533 7.344 0.189 RESID 48 (S): N 119.846 119.846 122.549 -2.703 RESID 48 (S): HA 4.498 4.498 4.755 -0.257 RESID 48 (S): CA 59.280 59.280 59.077 0.203 RESID 48 (S): CB 63.813 63.813 64.396 -0.583 RESID 48 (S): H 8.423 8.423 8.654 -0.231 RESID 49 (D): N 119.475 119.475 121.738 -2.263 RESID 49 (D): HA 4.799 4.799 4.761 0.038 RESID 49 (D): CA 50.804 50.804 51.919 -1.115 RESID 49 (D): CB 41.481 41.481 41.087 0.395 RESID 49 (D): H 7.298 7.298 7.887 -0.589 RESID 50 (P): HA 4.168 4.168 4.567 -0.399 RESID 50 (P): CA 61.912 61.912 62.516 -0.604 RESID 50 (P): CB 31.747 31.747 32.879 -1.132 RESID 51 (M): N 121.983 121.983 119.769 2.214 RESID 51 (M): HA 4.492 4.492 4.626 -0.134 RESID 51 (M): CA 55.165 55.165 54.229 0.936 RESID 51 (M): CB 33.974 33.974 35.147 -1.173 RESID 51 (M): H 9.258 9.258 8.124 1.134 RESID 52 (E): HA 3.832 3.832 3.838 -0.006 RESID 52 (E): CA 60.499 60.499 60.213 0.286 RESID 52 (E): CB 29.723 29.723 29.608 0.115 RESID 53 (E): N 116.755 116.755 118.856 -2.101 RESID 53 (E): HA 4.065 4.065 4.103 -0.038 RESID 53 (E): CA 60.171 60.171 59.765 0.406 RESID 53 (E): CB 29.644 29.644 28.760 0.884 RESID 53 (E): H 9.834 9.834 8.769 1.065 RESID 54 (D): N 117.972 117.972 118.588 -0.616 RESID 54 (D): HA 4.998 4.998 4.406 0.592 RESID 54 (D): CA 58.061 58.061 57.338 0.723 RESID 54 (D): CB 42.266 42.266 40.759 1.507 RESID 54 (D): H 7.348 7.348 8.277 -0.929 RESID 55 (I): N 122.004 122.004 120.648 1.356 RESID 55 (I): HA 3.935 3.935 4.037 -0.102 RESID 55 (I): CA 66.531 66.531 64.727 1.804 RESID 55 (I): CB 38.139 38.139 38.341 -0.202 RESID 55 (I): H 8.081 8.081 7.916 0.165 RESID 56 (L): N 117.547 117.547 120.986 -3.439 RESID 56 (L): HA 4.150 4.150 4.170 -0.020 RESID 56 (L): CA 57.935 57.935 58.307 -0.372 RESID 56 (L): CB 40.977 40.977 40.249 0.728 RESID 56 (L): H 8.770 8.770 8.848 -0.078 RESID 57 (Q): N 119.917 119.917 117.535 2.382 RESID 57 (Q): HA 4.066 4.066 4.043 0.023 RESID 57 (Q): CA 60.371 60.371 58.902 1.469 RESID 57 (Q): CB 27.940 27.940 28.297 -0.357 RESID 57 (Q): H 7.734 7.734 7.716 0.018 RESID 58 (V): N 122.347 122.347 118.441 3.906 RESID 58 (V): HA 3.615 3.615 3.793 -0.178 RESID 58 (V): CA 67.230 67.230 65.770 1.460 RESID 58 (V): CB 31.272 31.272 31.525 -0.253 RESID 58 (V): H 7.727 7.727 7.935 -0.208 RESID 59 (V): N 121.131 121.131 121.433 -0.302 RESID 59 (V): HA 3.406 3.406 3.667 -0.261 RESID 59 (V): CA 68.048 68.048 66.949 1.099 RESID 59 (V): CB 31.542 31.542 31.507 0.035 RESID 59 (V): H 8.341 8.341 7.498 0.843 RESID 60 (R): N 120.942 120.942 118.076 2.866 RESID 60 (R): HA 4.115 4.115 4.141 -0.026 RESID 60 (R): CA 58.413 58.413 58.601 -0.188 RESID 60 (R): CB 29.741 29.741 29.576 0.165 RESID 60 (R): H 8.457 8.457 8.094 0.363 RESID 61 (Y): N 120.718 120.718 121.343 -0.625 RESID 61 (Y): HA 4.566 4.566 4.325 0.241 RESID 61 (Y): CA 60.754 60.754 61.449 -0.695 RESID 61 (Y): CB 38.353 38.353 38.839 -0.486 RESID 61 (Y): H 7.833 7.833 7.485 0.348 RESID 62 (C): N 114.924 114.924 117.931 -3.007 RESID 62 (C): HA 3.673 3.673 3.984 -0.311 RESID 62 (C): CA 64.281 64.281 63.106 1.175 RESID 62 (C): CB 27.717 27.717 27.428 0.289 RESID 62 (C): H 8.079 8.079 8.193 -0.114 RESID 63 (T): N 114.103 114.103 113.491 0.612 RESID 63 (T): HA 3.852 3.852 4.014 -0.162 RESID 63 (T): CA 66.871 66.871 66.013 0.858 RESID 63 (T): CB 67.762 67.762 68.312 -0.550 RESID 63 (T): H 8.721 8.721 8.616 0.105 RESID 64 (D): N 126.664 126.664 121.139 5.525 RESID 64 (D): HA 4.421 4.421 4.522 -0.101 RESID 64 (D): CA 57.784 57.784 56.958 0.826 RESID 64 (D): CB 39.241 39.241 40.135 -0.894 RESID 64 (D): H 8.771 8.771 7.461 1.310 RESID 65 (L): N 119.722 119.722 120.978 -1.256 RESID 65 (L): HA 3.872 3.872 3.949 -0.077 RESID 65 (L): CA 58.251 58.251 57.852 0.399 RESID 65 (L): CB 41.490 41.490 41.608 -0.118 RESID 65 (L): H 7.850 7.850 7.489 0.361 RESID 66 (I): N 119.189 119.189 119.274 -0.085 RESID 66 (I): HA 3.398 3.398 3.886 -0.488 RESID 66 (I): CA 66.198 66.198 65.705 0.493 RESID 66 (I): CB 37.730 37.730 37.971 -0.241 RESID 66 (I): H 7.636 7.636 7.417 0.219 RESID 67 (E): N 123.166 123.166 117.373 5.793 RESID 67 (E): HA 3.995 3.995 4.085 -0.090 RESID 67 (E): CA 59.595 59.595 58.610 0.985 RESID 67 (E): CB 29.183 29.183 28.904 0.279 RESID 67 (E): H 8.512 8.512 7.785 0.727 RESID 68 (E): N 116.524 116.524 117.573 -1.049 RESID 68 (E): HA 4.295 4.295 4.249 0.046 RESID 68 (E): CA 55.778 55.778 56.225 -0.447 RESID 68 (E): CB 29.535 29.535 29.930 -0.395 RESID 68 (E): H 7.633 7.633 8.240 -0.607 RESID 69 (K): N 116.625 116.625 114.994 1.631 RESID 69 (K): HA 3.645 3.645 4.116 -0.471 RESID 69 (K): CA 57.369 57.369 56.911 0.458 RESID 69 (K): CB 29.800 29.800 29.504 0.296 RESID 69 (K): H 8.066 8.066 7.863 0.203 RESID 70 (D): N 122.727 122.727 118.665 4.062 RESID 70 (D): HA 5.040 5.040 4.918 0.122 RESID 70 (D): CA 51.396 51.396 52.840 -1.444 RESID 70 (D): CB 38.761 38.761 40.931 -2.170 RESID 70 (D): H 8.483 8.483 8.558 -0.075 RESID 71 (L): N 119.712 119.712 120.518 -0.806 RESID 71 (L): HA 3.881 3.881 3.811 0.070 RESID 71 (L): CA 56.512 56.512 57.753 -1.241 RESID 71 (L): CB 40.247 40.247 41.280 -1.033 RESID 71 (L): H 7.515 7.515 8.186 -0.671 RESID 72 (E): N 121.320 121.320 119.735 1.585 RESID 72 (E): HA 4.048 4.048 3.867 0.181 RESID 72 (E): CA 59.506 59.506 59.623 -0.117 RESID 72 (E): CB 29.319 29.319 29.314 0.005 RESID 72 (E): H 8.561 8.561 8.596 -0.035 RESID 73 (K): N 119.338 119.338 118.138 1.200 RESID 73 (K): HA 3.737 3.737 3.985 -0.248 RESID 73 (K): CA 59.508 59.508 58.404 1.104 RESID 73 (K): CB 32.369 32.369 32.319 0.050 RESID 73 (K): H 7.448 7.448 7.619 -0.171 RESID 74 (L): N 117.830 117.830 123.790 -5.960 RESID 74 (L): HA 3.880 3.880 3.995 -0.115 RESID 74 (L): CA 57.942 57.942 58.804 -0.862 RESID 74 (L): CB 41.496 41.496 41.831 -0.335 RESID 74 (L): H 7.516 7.516 7.459 0.057 RESID 75 (D): N 117.736 117.736 118.681 -0.945 RESID 75 (D): HA 4.242 4.242 4.400 -0.158 RESID 75 (D): CA 57.852 57.852 57.573 0.279 RESID 75 (D): CB 42.323 42.323 40.760 1.563 RESID 75 (D): H 7.828 7.828 7.932 -0.104 RESID 76 (L): N 116.254 116.254 120.150 -3.896 RESID 76 (L): HA 3.910 3.910 4.172 -0.262 RESID 76 (L): CA 57.957 57.957 57.777 0.180 RESID 76 (L): CB 41.827 41.827 42.069 -0.242 RESID 76 (L): H 7.454 7.454 7.300 0.154 RESID 77 (V): N 120.653 120.653 118.687 1.966 RESID 77 (V): HA 3.964 3.964 3.899 0.065 RESID 77 (V): CA 66.879 66.879 66.046 0.833 RESID 77 (V): CB 32.019 32.019 30.958 1.061 RESID 77 (V): H 8.626 8.626 8.625 0.001 RESID 78 (I): N 122.189 122.189 120.653 1.536 RESID 78 (I): HA 3.986 3.986 3.998 -0.012 RESID 78 (I): CA 63.840 63.840 64.401 -0.561 RESID 78 (I): CB 35.672 35.672 37.100 -1.428 RESID 78 (I): H 8.755 8.755 8.941 -0.186 RESID 79 (K): N 119.030 119.030 120.544 -1.514 RESID 79 (K): HA 3.881 3.881 3.997 -0.116 RESID 79 (K): CA 60.438 60.438 58.926 1.512 RESID 79 (K): CB 32.622 32.622 31.679 0.943 RESID 79 (K): H 8.413 8.413 8.028 0.385 RESID 80 (Y): N 121.226 121.226 121.321 -0.095 RESID 80 (Y): HA 4.308 4.308 4.266 0.042 RESID 80 (Y): CA 62.004 62.004 61.332 0.672 RESID 80 (Y): CB 39.011 39.011 39.401 -0.390 RESID 80 (Y): H 8.205 8.205 7.950 0.255 RESID 81 (M): N 116.428 116.428 117.748 -1.320 RESID 81 (M): HA 3.711 3.711 4.149 -0.438 RESID 81 (M): CA 60.733 60.733 58.907 1.826 RESID 81 (M): CB 33.894 33.894 32.949 0.945 RESID 81 (M): H 8.578 8.578 8.406 0.172 RESID 82 (K): N 119.778 119.778 119.107 0.671 RESID 82 (K): HA 2.693 2.693 3.365 -0.672 RESID 82 (K): CA 59.983 59.983 58.514 1.469 RESID 82 (K): CB 32.791 32.791 31.005 1.786 RESID 82 (K): H 8.594 8.594 8.378 0.216 RESID 83 (R): N 116.474 116.474 119.385 -2.911 RESID 83 (R): HA 3.854 3.854 4.046 -0.192 RESID 83 (R): CA 58.481 58.481 58.480 0.000 RESID 83 (R): CB 29.602 29.602 29.660 -0.058 RESID 83 (R): H 7.145 7.145 7.344 -0.199 RESID 84 (L): N 116.576 116.576 120.804 -4.228 RESID 84 (L): HA 3.828 3.828 3.912 -0.084 RESID 84 (L): CA 56.934 56.934 57.015 -0.081 RESID 84 (L): CB 43.039 43.039 41.928 1.111 RESID 84 (L): H 7.284 7.284 7.044 0.240 RESID 85 (M): N 115.841 115.841 114.735 1.106 RESID 85 (M): HA 3.756 3.756 3.647 0.109 RESID 85 (M): CA 59.260 59.260 58.349 0.910 RESID 85 (M): CB 32.487 32.487 32.283 0.204 RESID 85 (M): H 8.683 8.683 7.697 0.986 RESID 86 (Q): N 114.640 114.640 113.875 0.765 RESID 86 (Q): HA 4.361 4.361 4.287 0.074 RESID 86 (Q): CA 56.857 56.857 57.479 -0.622 RESID 86 (Q): CB 27.630 27.630 29.547 -1.917 RESID 86 (Q): H 7.513 7.513 7.435 0.078 RESID 87 (Q): N 117.352 117.352 116.516 0.836 RESID 87 (Q): HA 4.222 4.222 4.338 -0.116 RESID 87 (Q): CA 56.334 56.334 55.713 0.621 RESID 87 (Q): CB 29.139 29.139 28.765 0.374 RESID 87 (Q): H 7.277 7.277 7.424 -0.147 RESID 88 (S): N 113.778 113.778 116.580 -2.802 RESID 88 (S): HA 4.431 4.431 4.337 0.094 RESID 88 (S): CA 58.372 58.372 59.223 -0.851 RESID 88 (S): CB 63.525 63.525 63.942 -0.417 RESID 88 (S): H 7.482 7.482 7.456 0.026 RESID 89 (V): N 120.934 120.934 118.927 2.007 RESID 89 (V): HA 4.163 4.163 4.164 -0.001 RESID 89 (V): CA 62.661 62.661 63.435 -0.774 RESID 89 (V): CB 31.972 31.972 32.360 -0.388 RESID 89 (V): H 8.188 8.188 8.596 -0.408 RESID 90 (E): N 120.714 120.714 120.880 -0.166 RESID 90 (E): HA 4.441 4.441 4.492 -0.051 RESID 90 (E): CA 55.945 55.945 55.371 0.574 RESID 90 (E): CB 29.607 29.607 29.529 0.078 RESID 90 (E): H 8.411 8.411 8.129 0.282 RESID 91 (S): HA 4.451 4.451 4.204 0.247 RESID 91 (S): CA 59.681 59.681 61.588 -1.907 RESID 91 (S): CB 63.893 63.893 63.077 0.816 RESID 92 (V): HA 4.012 4.012 3.701 0.311 RESID 92 (V): CA 64.738 64.738 65.810 -1.072 RESID 92 (V): CB 31.013 31.013 31.575 -0.562 RESID 93 (W): N 121.614 121.614 118.860 2.754 RESID 93 (W): HA 4.499 4.499 4.247 0.252 RESID 93 (W): CA 59.676 59.676 60.550 -0.874 RESID 93 (W): CB 29.857 29.857 29.206 0.651 RESID 93 (W): H 7.551 7.551 8.041 -0.490 RESID 94 (N): N 119.013 119.013 116.983 2.030 RESID 94 (N): HA 4.395 4.395 4.468 -0.073 RESID 94 (N): CA 57.238 57.238 57.029 0.209 RESID 94 (N): CB 38.747 38.747 38.412 0.335 RESID 94 (N): H 7.794 7.794 8.155 -0.361 RESID 95 (M): N 117.158 117.158 118.225 -1.067 RESID 95 (M): HA 4.346 4.346 4.404 -0.058 RESID 95 (M): CA 58.445 58.445 58.377 0.068 RESID 95 (M): CB 32.436 32.436 32.391 0.046 RESID 95 (M): H 7.751 7.751 7.531 0.220 RESID 96 (A): N 123.406 123.406 123.332 0.074 RESID 96 (A): HA 4.207 4.207 4.097 0.110 RESID 96 (A): CA 55.445 55.445 55.331 0.113 RESID 96 (A): CB 17.505 17.505 18.364 -0.859 RESID 96 (A): H 7.920 7.920 7.807 0.113 RESID 97 (F): N 117.830 117.830 119.155 -1.325 RESID 97 (F): HA 4.204 4.204 4.322 -0.118 RESID 97 (F): CA 62.853 62.853 60.466 2.387 RESID 97 (F): CB 38.147 38.147 39.107 -0.960 RESID 97 (F): H 8.431 8.431 8.149 0.282 RESID 98 (D): N 118.570 118.570 120.085 -1.515 RESID 98 (D): HA 4.248 4.248 4.026 0.222 RESID 98 (D): CA 57.702 57.702 57.208 0.494 RESID 98 (D): CB 40.400 40.400 40.832 -0.432 RESID 98 (D): H 7.805 7.805 7.773 0.032 RESID 99 (F): N 119.874 119.874 121.126 -1.252 RESID 99 (F): HA 4.294 4.294 4.117 0.177 RESID 99 (F): CA 61.183 61.183 61.453 -0.270 RESID 99 (F): CB 39.482 39.482 39.154 0.328 RESID 99 (F): H 7.920 7.920 7.977 -0.057 RESID 100 (I): N 122.589 122.589 119.272 3.317 RESID 100 (I): HA 3.403 3.403 3.487 -0.084 RESID 100 (I): CA 66.097 66.097 65.788 0.309 RESID 100 (I): CB 38.692 38.692 37.921 0.771 RESID 100 (I): H 8.573 8.573 7.755 0.818 RESID 101 (L): N 119.531 119.531 119.946 -0.415 RESID 101 (L): HA 3.714 3.714 3.793 -0.079 RESID 101 (L): CA 57.998 57.998 58.063 -0.065 RESID 101 (L): CB 40.707 40.707 41.182 -0.475 RESID 101 (L): H 8.716 8.716 7.521 1.195 RESID 102 (D): N 118.371 118.371 119.344 -0.973 RESID 102 (D): HA 4.251 4.251 4.328 -0.077 RESID 102 (D): CA 57.493 57.493 56.905 0.588 RESID 102 (D): CB 40.779 40.779 40.544 0.235 RESID 102 (D): H 8.343 8.343 8.348 -0.005 RESID 103 (N): N 115.409 115.409 116.191 -0.782 RESID 103 (N): HA 4.133 4.133 4.627 -0.494 RESID 103 (N): CA 57.079 57.079 54.773 2.306 RESID 103 (N): CB 39.990 39.990 40.408 -0.418 RESID 103 (N): H 7.393 7.393 7.232 0.161 RESID 104 (V): N 119.972 119.972 121.982 -2.010 RESID 104 (V): HA 3.417 3.417 3.751 -0.334 RESID 104 (V): CA 66.949 66.949 66.764 0.185 RESID 104 (V): CB 31.822 31.822 31.410 0.412 RESID 104 (V): H 8.299 8.299 8.566 -0.267 RESID 105 (Q): N 118.449 118.449 118.061 0.388 RESID 105 (Q): HA 4.394 4.394 3.993 0.401 RESID 105 (Q): CA 59.020 59.020 58.781 0.240 RESID 105 (Q): CB 28.590 28.590 27.868 0.722 RESID 105 (Q): H 8.763 8.763 8.101 0.662 RESID 106 (V): N 118.643 118.643 120.012 -1.369 RESID 106 (V): HA 3.714 3.714 3.766 -0.052 RESID 106 (V): CA 66.408 66.408 66.121 0.287 RESID 106 (V): CB 31.697 31.697 31.419 0.278 RESID 106 (V): H 7.607 7.607 7.664 -0.057 RESID 107 (V): N 120.205 120.205 119.922 0.283 RESID 107 (V): HA 3.729 3.729 3.782 -0.053 RESID 107 (V): CA 66.373 66.373 65.521 0.852 RESID 107 (V): CB 31.318 31.318 31.390 -0.072 RESID 107 (V): H 7.329 7.329 7.295 0.034 RESID 108 (L): N 123.706 123.706 120.708 2.998 RESID 108 (L): HA 4.023 4.023 4.250 -0.227 RESID 108 (L): CA 58.902 58.902 58.289 0.613 RESID 108 (L): CB 41.975 41.975 41.218 0.757 RESID 108 (L): H 8.742 8.742 8.428 0.314 RESID 109 (Q): N 119.622 119.622 118.928 0.694 RESID 109 (Q): HA 3.981 3.981 4.129 -0.148 RESID 109 (Q): CA 59.066 59.066 58.870 0.196 RESID 109 (Q): CB 28.267 28.267 28.720 -0.453 RESID 109 (Q): H 8.456 8.456 7.956 0.500 RESID 110 (Q): N 117.492 117.492 117.303 0.189 RESID 110 (Q): HA 4.074 4.074 4.082 -0.008 RESID 110 (Q): CA 58.076 58.076 58.147 -0.071 RESID 110 (Q): CB 28.692 28.692 28.585 0.107 RESID 110 (Q): H 8.060 8.060 7.862 0.198 RESID 111 (T): N 112.944 112.944 114.356 -1.412 RESID 111 (T): HA 4.017 4.017 4.052 -0.035 RESID 111 (T): CA 65.020 65.020 65.152 -0.132 RESID 111 (T): CB 69.543 69.543 69.589 -0.046 RESID 111 (T): H 7.934 7.934 7.443 0.491 RESID 112 (Y): N 118.273 118.273 117.315 0.958 RESID 112 (Y): HA 4.697 4.697 4.505 0.192 RESID 112 (Y): CA 58.420 58.420 58.493 -0.073 RESID 112 (Y): CB 40.341 40.341 40.406 -0.065 RESID 112 (Y): H 8.404 8.404 8.172 0.232 RESID 113 (G): N 109.593 109.593 106.040 3.553 RESID 113 (G): CA 46.009 46.009 45.162 0.847 RESID 113 (G): H 7.990 7.990 7.986 0.004 RESID 114 (S): N 113.965 113.965 114.974 -1.009 RESID 114 (S): HA 4.630 4.630 4.589 0.041 RESID 114 (S): CA 57.356 57.356 57.545 -0.189 RESID 114 (S): CB 64.543 64.543 64.592 -0.049 RESID 114 (S): H 7.636 7.636 7.872 -0.236 RESID 115 (T): N 110.456 110.456 108.666 1.790 RESID 115 (T): HA 4.406 4.406 4.657 -0.251 RESID 115 (T): CA 61.125 61.125 60.716 0.409 RESID 115 (T): CB 70.288 70.288 71.042 -0.754 RESID 115 (T): H 7.828 7.828 7.873 -0.045 RESID 116 (L): N 123.832 123.832 121.745 2.087 RESID 116 (L): HA 4.306 4.306 4.565 -0.259 RESID 116 (L): CA 54.883 54.883 54.512 0.371 RESID 116 (L): CB 42.795 42.795 44.063 -1.268 RESID 116 (L): H 8.741 8.741 8.390 0.351 RESID 117 (K): N 124.713 124.713 123.346 1.367 RESID 117 (K): HA 4.413 4.413 4.486 -0.073 RESID 117 (K): CA 55.551 55.551 55.719 -0.168 RESID 117 (K): CB 32.551 32.551 31.311 1.240 RESID 117 (K): H 8.479 8.479 8.555 -0.076 RESID 118 (V): N 122.419 122.419 123.119 -0.700 RESID 118 (V): HA 4.242 4.242 4.663 -0.421 RESID 118 (V): CA 61.955 61.955 61.423 0.532 RESID 118 (V): CB 32.837 32.837 31.365 1.472 RESID 118 (V): H 8.268 8.268 8.577 -0.309 N HA C CA CB H RESID 25 (P): ----- 0.262 ----- 0.282 1.498 ----- RESID 26 (N): -0.021 -0.227 ----- 0.553 1.933 1.010 RESID 27 (L): -0.422 -0.179 ----- -0.870 0.794 -0.378 RESID 28 (A): -3.124 -0.342 ----- -0.216 1.988 0.240 RESID 29 (G): -0.533 ----- ----- 0.001 ----- -0.612 RESID 30 (A): 2.434 -0.237 ----- 1.002 -0.304 0.570 RESID 31 (V): -4.833 0.248 ----- -1.796 2.350 0.042 RESID 32 (E): 3.391 -0.046 ----- -0.138 -0.885 0.906 RESID 33 (F): ----- 0.120 ----- -0.611 -0.794 ----- RESID 34 (S): -1.655 -0.064 ----- 0.388 -0.916 0.202 RESID 35 (D): 0.526 0.095 ----- -0.292 0.546 -0.693 RESID 36 (V): 3.765 -0.237 ----- 1.215 0.514 0.643 RESID 37 (K): 0.287 -0.121 ----- 0.959 0.773 0.449 RESID 38 (T): -1.233 -0.182 ----- 0.490 -0.041 0.038 RESID 39 (L): 1.687 0.025 ----- 0.551 1.599 0.391 RESID 40 (L): -1.344 0.248 ----- 0.152 1.390 0.588 RESID 41 (K): -1.510 0.007 ----- 0.034 -0.930 0.231 RESID 42 (E): 5.321 -0.336 ----- 1.739 0.173 0.458 RESID 43 (W): 0.337 -1.465 ----- -1.643 -0.938 0.083 RESID 44 (I): -2.790 -1.013 ----- 0.967 0.337 0.035 RESID 45 (T): -4.658 -0.245 ----- -1.022 0.572 0.055 RESID 46 (T): -5.936 0.360 ----- -2.611 1.700 -0.584 RESID 47 (I): 3.373 0.119 ----- -1.967 -4.189 0.189 RESID 48 (S): -2.703 -0.257 ----- 0.203 -0.583 -0.231 RESID 49 (D): -2.263 0.038 ----- -1.115 0.395 -0.589 RESID 50 (P): ----- -0.399 ----- -0.604 -1.132 ----- RESID 51 (M): 2.214 -0.134 ----- 0.936 -1.173 1.134 RESID 52 (E): ----- -0.006 ----- 0.286 0.115 ----- RESID 53 (E): -2.101 -0.038 ----- 0.406 0.884 1.065 RESID 54 (D): -0.616 0.592 ----- 0.723 1.507 -0.929 RESID 55 (I): 1.356 -0.102 ----- 1.804 -0.202 0.165 RESID 56 (L): -3.439 -0.020 ----- -0.372 0.728 -0.078 RESID 57 (Q): 2.382 0.023 ----- 1.469 -0.357 0.018 RESID 58 (V): 3.906 -0.178 ----- 1.460 -0.253 -0.208 RESID 59 (V): -0.302 -0.261 ----- 1.099 0.035 0.843 RESID 60 (R): 2.866 -0.026 ----- -0.188 0.165 0.363 RESID 61 (Y): -0.625 0.241 ----- -0.695 -0.486 0.348 RESID 62 (C): -3.007 -0.311 ----- 1.175 0.289 -0.114 RESID 63 (T): 0.612 -0.162 ----- 0.858 -0.550 0.105 RESID 64 (D): 5.525 -0.101 ----- 0.826 -0.894 1.310 RESID 65 (L): -1.256 -0.077 ----- 0.399 -0.118 0.361 RESID 66 (I): -0.085 -0.488 ----- 0.493 -0.241 0.219 RESID 67 (E): 5.793 -0.090 ----- 0.985 0.279 0.727 RESID 68 (E): -1.049 0.046 ----- -0.447 -0.395 -0.607 RESID 69 (K): 1.631 -0.471 ----- 0.458 0.296 0.203 RESID 70 (D): 4.062 0.122 ----- -1.444 -2.170 -0.075 RESID 71 (L): -0.806 0.070 ----- -1.241 -1.033 -0.671 RESID 72 (E): 1.585 0.181 ----- -0.117 0.005 -0.035 RESID 73 (K): 1.200 -0.248 ----- 1.104 0.050 -0.171 RESID 74 (L): -5.960 -0.115 ----- -0.862 -0.335 0.057 RESID 75 (D): -0.945 -0.158 ----- 0.279 1.563 -0.104 RESID 76 (L): -3.896 -0.262 ----- 0.180 -0.242 0.154 RESID 77 (V): 1.966 0.065 ----- 0.833 1.061 0.001 RESID 78 (I): 1.536 -0.012 ----- -0.561 -1.428 -0.186 RESID 79 (K): -1.514 -0.116 ----- 1.512 0.943 0.385 RESID 80 (Y): -0.095 0.042 ----- 0.672 -0.390 0.255 RESID 81 (M): -1.320 -0.438 ----- 1.826 0.945 0.172 RESID 82 (K): 0.671 -0.672 ----- 1.469 1.786 0.216 RESID 83 (R): -2.911 -0.192 ----- 0.000 -0.058 -0.199 RESID 84 (L): -4.228 -0.084 ----- -0.081 1.111 0.240 RESID 85 (M): 1.106 0.109 ----- 0.910 0.204 0.986 RESID 86 (Q): 0.765 0.074 ----- -0.622 -1.917 0.078 RESID 87 (Q): 0.836 -0.116 ----- 0.621 0.374 -0.147 RESID 88 (S): -2.802 0.094 ----- -0.851 -0.417 0.026 RESID 89 (V): 2.007 -0.001 ----- -0.774 -0.388 -0.408 RESID 90 (E): -0.166 -0.051 ----- 0.574 0.078 0.282 RESID 91 (S): ----- 0.247 ----- -1.907 0.816 ----- RESID 92 (V): ----- 0.311 ----- -1.072 -0.562 ----- RESID 93 (W): 2.754 0.252 ----- -0.874 0.651 -0.490 RESID 94 (N): 2.030 -0.073 ----- 0.209 0.335 -0.361 RESID 95 (M): -1.067 -0.058 ----- 0.068 0.046 0.220 RESID 96 (A): 0.074 0.110 ----- 0.113 -0.859 0.113 RESID 97 (F): -1.325 -0.118 ----- 2.387 -0.960 0.282 RESID 98 (D): -1.515 0.222 ----- 0.494 -0.432 0.032 RESID 99 (F): -1.252 0.177 ----- -0.270 0.328 -0.057 RESID 100 (I): 3.317 -0.084 ----- 0.309 0.771 0.818 RESID 101 (L): -0.415 -0.079 ----- -0.065 -0.475 1.195 RESID 102 (D): -0.973 -0.077 ----- 0.588 0.235 -0.005 RESID 103 (N): -0.782 -0.494 ----- 2.306 -0.418 0.161 RESID 104 (V): -2.010 -0.334 ----- 0.185 0.412 -0.267 RESID 105 (Q): 0.388 0.401 ----- 0.240 0.722 0.662 RESID 106 (V): -1.369 -0.052 ----- 0.287 0.278 -0.057 RESID 107 (V): 0.283 -0.053 ----- 0.852 -0.072 0.034 RESID 108 (L): 2.998 -0.227 ----- 0.613 0.757 0.314 RESID 109 (Q): 0.694 -0.148 ----- 0.196 -0.453 0.500 RESID 110 (Q): 0.189 -0.008 ----- -0.071 0.107 0.198 RESID 111 (T): -1.412 -0.035 ----- -0.132 -0.046 0.491 RESID 112 (Y): 0.958 0.192 ----- -0.073 -0.065 0.232 RESID 113 (G): 3.553 ----- ----- 0.847 ----- 0.004 RESID 114 (S): -1.009 0.041 ----- -0.189 -0.049 -0.236 RESID 115 (T): 1.790 -0.251 ----- 0.409 -0.754 -0.045 RESID 116 (L): 2.087 -0.259 ----- 0.371 -1.268 0.351 RESID 117 (K): 1.367 -0.073 ----- -0.168 1.240 -0.076 RESID 118 (V): -0.700 -0.421 ----- 0.532 1.472 -0.309 DATA CS_STAT_INFO N RMS: 2.425 ppm Count: 89 Average Difference: -0.011 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 97 Average Difference: 0.071 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 95 Average Difference: -0.177 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 93 Average Difference: -0.069 +/- 0.986 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 89 Average Difference: -0.138 +/- 0.443 ppm