For BMRB entry 25933: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 121.104 3.399 RESID 2 (A): HA 4.337 4.337 4.767 -0.430 RESID 2 (A): C 177.688 177.688 176.861 0.827 RESID 2 (A): CA 52.598 52.598 53.390 -0.792 RESID 2 (A): CB 19.375 19.375 19.494 -0.119 RESID 2 (A): H 8.639 8.639 8.797 -0.158 RESID 3 (M): N 120.183 120.183 116.836 3.347 RESID 3 (M): HA 4.402 4.402 4.467 -0.065 RESID 3 (M): C 176.072 176.072 174.707 1.365 RESID 3 (M): CA 55.636 55.636 56.554 -0.918 RESID 3 (M): CB 32.936 32.936 33.623 -0.687 RESID 3 (M): H 8.483 8.483 7.900 0.583 RESID 4 (E): N 123.573 123.573 119.015 4.558 RESID 4 (E): HA 4.255 4.255 4.554 -0.299 RESID 4 (E): C 175.719 175.719 174.002 1.717 RESID 4 (E): CA 56.516 56.516 55.222 1.294 RESID 4 (E): CB 30.209 30.209 32.607 -2.398 RESID 4 (E): H 8.417 8.417 7.944 0.473 RESID 5 (R): N 121.879 121.879 121.687 0.192 RESID 5 (R): HA 4.327 4.327 4.694 -0.367 RESID 5 (R): C 175.991 175.991 175.278 0.713 RESID 5 (R): CA 55.879 55.879 55.907 -0.028 RESID 5 (R): CB 31.336 31.336 31.186 0.150 RESID 5 (R): H 8.099 8.099 8.595 -0.496 RESID 6 (E): N 124.508 124.508 125.794 -1.286 RESID 6 (E): HA 4.245 4.245 4.149 0.096 RESID 6 (E): C 174.941 174.941 175.885 -0.944 RESID 6 (E): CA 56.775 56.775 57.108 -0.333 RESID 6 (E): CB 30.421 30.421 30.331 0.090 RESID 6 (E): H 8.560 8.560 8.447 0.113 RESID 7 (D): N 117.067 117.067 122.149 -5.082 RESID 7 (D): HA 4.520 4.520 4.731 -0.211 RESID 7 (D): C 174.744 174.744 175.046 -0.302 RESID 7 (D): CA 53.697 53.697 54.000 -0.303 RESID 7 (D): CB 42.222 42.222 39.694 2.528 RESID 7 (D): H 8.237 8.237 8.692 -0.455 RESID 8 (E): N 116.268 116.268 119.233 -2.965 RESID 8 (E): HA 4.083 4.083 4.427 -0.344 RESID 8 (E): C 173.257 173.257 173.894 -0.637 RESID 8 (E): CA 54.382 54.382 55.199 -0.817 RESID 8 (E): CB 32.438 32.438 32.622 -0.184 RESID 8 (E): H 7.005 7.005 7.367 -0.362 RESID 9 (C): N 124.211 124.211 124.684 -0.473 RESID 9 (C): HA 4.157 4.157 4.975 -0.818 RESID 9 (C): C 178.384 178.384 175.918 2.466 RESID 9 (C): CA 57.640 57.640 57.373 0.267 RESID 9 (C): CB 31.396 31.396 26.593 4.803 RESID 9 (C): H 8.220 8.220 8.695 -0.475 RESID 10 (F): N 131.759 131.759 128.100 3.659 RESID 10 (F): HA 4.695 4.695 4.072 0.623 RESID 10 (F): C 176.194 176.194 175.888 0.306 RESID 10 (F): CA 55.935 55.935 60.743 -4.808 RESID 10 (F): CB 38.279 38.279 39.488 -1.209 RESID 10 (F): H 8.765 8.765 8.051 0.714 RESID 11 (S): N 114.027 114.027 114.368 -0.341 RESID 11 (S): HA 4.331 4.331 4.240 0.091 RESID 11 (S): C 175.836 175.836 175.010 0.826 RESID 11 (S): CA 61.956 61.956 60.912 1.044 RESID 11 (S): CB 63.774 63.774 63.550 0.224 RESID 11 (S): H 8.686 8.686 7.894 0.792 RESID 12 (C): N 118.224 118.224 117.126 1.098 RESID 12 (C): HA 5.121 5.121 4.683 0.438 RESID 12 (C): C 176.817 176.817 176.047 0.770 RESID 12 (C): CA 58.693 58.693 59.094 -0.401 RESID 12 (C): CB 32.837 32.837 29.900 2.937 RESID 12 (C): H 8.195 8.195 7.677 0.518 RESID 13 (G): N 114.509 114.509 108.991 5.518 RESID 13 (G): C 173.093 173.093 173.478 -0.385 RESID 13 (G): CA 46.346 46.346 45.272 1.074 RESID 13 (G): H 8.385 8.385 8.608 -0.223 RESID 14 (D): N 122.123 122.123 120.777 1.346 RESID 14 (D): HA 5.294 5.294 4.956 0.338 RESID 14 (D): C 176.111 176.111 174.707 1.404 RESID 14 (D): CA 53.304 53.304 53.593 -0.289 RESID 14 (D): CB 43.175 43.175 44.136 -0.961 RESID 14 (D): H 8.512 8.512 7.655 0.857 RESID 15 (A): N 123.765 123.765 123.127 0.638 RESID 15 (A): HA 4.679 4.679 4.455 0.224 RESID 15 (A): C 177.375 177.375 176.853 0.522 RESID 15 (A): CA 51.216 51.216 51.937 -0.721 RESID 15 (A): CB 19.842 19.842 20.652 -0.810 RESID 15 (A): H 8.538 8.538 8.421 0.117 RESID 16 (G): N 108.898 108.898 108.351 0.547 RESID 16 (G): C 172.132 172.132 172.862 -0.730 RESID 16 (G): CA 45.320 45.320 45.077 0.243 RESID 16 (G): H 8.304 8.304 8.205 0.099 RESID 17 (Q): N 125.473 125.473 122.755 2.718 RESID 17 (Q): HA 4.359 4.359 4.410 -0.051 RESID 17 (Q): C 175.263 175.263 174.976 0.287 RESID 17 (Q): CA 55.779 55.779 55.939 -0.160 RESID 17 (Q): CB 27.927 27.927 28.281 -0.354 RESID 17 (Q): H 8.887 8.887 8.458 0.429 RESID 18 (L): N 127.246 127.246 125.985 1.261 RESID 18 (L): HA 4.714 4.714 5.204 -0.490 RESID 18 (L): C 177.078 177.078 176.262 0.816 RESID 18 (L): CA 53.755 53.755 53.371 0.384 RESID 18 (L): CB 44.191 44.191 43.853 0.338 RESID 18 (L): H 8.322 8.322 8.039 0.283 RESID 19 (V): N 121.280 121.280 123.341 -2.061 RESID 19 (V): HA 4.547 4.547 4.438 0.109 RESID 19 (V): C 175.238 175.238 174.204 1.034 RESID 19 (V): CA 59.975 59.975 59.913 0.062 RESID 19 (V): CB 33.809 33.809 34.649 -0.840 RESID 19 (V): H 9.789 9.789 9.185 0.604 RESID 20 (S): N 118.562 118.562 123.138 -4.576 RESID 20 (S): HA 5.062 5.062 4.751 0.311 RESID 20 (S): C 174.439 174.439 173.885 0.554 RESID 20 (S): CA 57.132 57.132 57.533 -0.401 RESID 20 (S): CB 64.811 64.811 64.572 0.239 RESID 20 (S): H 8.638 8.638 8.491 0.147 RESID 21 (C): N 125.432 125.432 124.971 0.461 RESID 21 (C): HA 4.311 4.311 4.655 -0.344 RESID 21 (C): CA 61.656 61.656 59.314 2.342 RESID 21 (C): CB 31.029 31.029 27.883 3.147 RESID 21 (C): H 8.132 8.132 8.460 -0.328 RESID 22 (K): N 125.587 125.587 124.936 0.651 RESID 22 (K): HA 4.648 4.648 4.532 0.116 RESID 22 (K): C 177.460 177.460 175.459 2.001 RESID 22 (K): H 8.294 8.294 8.504 -0.210 RESID 23 (K): N 130.703 130.703 121.034 9.669 RESID 23 (K): HA 4.385 4.385 4.838 -0.453 RESID 23 (K): CA 55.222 55.222 52.491 2.731 RESID 23 (K): CB 33.949 33.949 35.210 -1.261 RESID 23 (K): H 9.496 9.496 7.868 1.628 RESID 24 (P): HA 4.198 4.198 4.340 -0.142 RESID 24 (P): C 177.835 177.835 177.446 0.389 RESID 24 (P): CA 64.454 64.454 64.067 0.387 RESID 24 (P): CB 31.420 31.420 31.825 -0.405 RESID 25 (G): N 114.246 114.246 111.667 2.579 RESID 25 (G): C 173.630 173.630 173.776 -0.146 RESID 25 (G): CA 45.200 45.200 44.778 0.422 RESID 25 (G): H 8.823 8.823 8.544 0.279 RESID 26 (C): N 126.002 126.002 121.228 4.774 RESID 26 (C): HA 5.014 5.014 4.980 0.034 RESID 26 (C): CA 56.747 56.747 55.985 0.762 RESID 26 (C): CB 32.711 32.711 29.079 3.632 RESID 26 (C): H 8.076 8.076 7.775 0.301 RESID 27 (P): HA 4.802 4.802 4.963 -0.161 RESID 27 (P): C 175.970 175.970 175.872 0.098 RESID 27 (P): CA 63.334 63.334 62.806 0.527 RESID 27 (P): CB 32.920 32.920 32.030 0.890 RESID 28 (K): N 121.413 121.413 119.746 1.667 RESID 28 (K): HA 3.889 3.889 4.273 -0.384 RESID 28 (K): C 175.961 175.961 174.789 1.172 RESID 28 (K): CA 55.327 55.327 56.100 -0.773 RESID 28 (K): CB 32.132 32.132 33.761 -1.629 RESID 28 (K): H 8.353 8.353 7.414 0.939 RESID 29 (V): N 115.183 115.183 118.441 -3.258 RESID 29 (V): HA 5.286 5.286 4.384 0.902 RESID 29 (V): C 174.480 174.480 173.206 1.274 RESID 29 (V): CA 58.616 58.616 60.152 -1.536 RESID 29 (V): CB 35.526 35.526 35.836 -0.310 RESID 29 (V): H 8.346 8.346 7.948 0.398 RESID 30 (Y): N 114.639 114.639 119.945 -5.306 RESID 30 (Y): HA 5.821 5.821 4.704 1.117 RESID 30 (Y): C 177.221 177.221 174.291 2.930 RESID 30 (Y): CA 56.989 56.989 56.233 0.756 RESID 30 (Y): CB 45.110 45.110 42.477 2.633 RESID 30 (Y): H 8.792 8.792 8.692 0.100 RESID 31 (H): N 121.470 121.470 118.820 2.650 RESID 31 (H): HA 4.890 4.890 5.159 -0.269 RESID 31 (H): C 177.595 177.595 176.091 1.504 RESID 31 (H): CA 58.141 58.141 55.128 3.013 RESID 31 (H): CB 30.737 30.737 31.043 -0.306 RESID 31 (H): H 9.164 9.164 8.300 0.864 RESID 32 (A): N 129.786 129.786 127.375 2.411 RESID 32 (A): HA 3.829 3.829 3.883 -0.054 RESID 32 (A): C 180.494 180.494 178.264 2.230 RESID 32 (A): CA 56.044 56.044 55.522 0.522 RESID 32 (A): CB 17.179 17.179 18.816 -1.637 RESID 32 (A): H 9.768 9.768 8.802 0.966 RESID 33 (D): N 114.332 114.332 118.015 -3.683 RESID 33 (D): HA 4.521 4.521 4.365 0.156 RESID 33 (D): C 179.006 179.006 178.583 0.423 RESID 33 (D): CA 56.541 56.541 57.603 -1.062 RESID 33 (D): CB 40.316 40.316 40.800 -0.484 RESID 33 (D): H 8.832 8.832 8.607 0.225 RESID 34 (C): N 119.035 119.035 115.884 3.151 RESID 34 (C): HA 4.224 4.224 4.528 -0.304 RESID 34 (C): C 175.978 175.978 176.518 -0.540 RESID 34 (C): CA 63.491 63.491 59.370 4.120 RESID 34 (C): CB 28.925 28.925 26.619 2.306 RESID 34 (C): H 7.364 7.364 8.498 -1.134 RESID 35 (L): N 118.363 118.363 120.115 -1.752 RESID 35 (L): HA 4.404 4.404 4.390 0.014 RESID 35 (L): C 176.327 176.327 176.624 -0.297 RESID 35 (L): CA 53.966 53.966 54.572 -0.606 RESID 35 (L): CB 42.982 42.982 41.922 1.060 RESID 35 (L): H 7.135 7.135 7.590 -0.455 RESID 36 (N): N 116.501 116.501 116.627 -0.126 RESID 36 (N): HA 4.461 4.461 4.376 0.085 RESID 36 (N): C 175.075 175.075 175.071 0.004 RESID 36 (N): CA 54.055 54.055 53.696 0.359 RESID 36 (N): CB 37.552 37.552 37.773 -0.221 RESID 36 (N): H 7.974 7.974 7.764 0.210 RESID 37 (L): N 119.139 119.139 120.586 -1.447 RESID 37 (L): HA 4.472 4.472 4.486 -0.014 RESID 37 (L): C 178.114 178.114 177.084 1.030 RESID 37 (L): CA 54.421 54.421 54.557 -0.136 RESID 37 (L): CB 42.937 42.937 39.757 3.180 RESID 37 (L): H 7.953 7.953 8.442 -0.489 RESID 38 (T): N 113.698 113.698 116.261 -2.563 RESID 38 (T): HA 4.224 4.224 4.120 0.104 RESID 38 (T): C 174.325 174.325 174.905 -0.580 RESID 38 (T): CA 62.608 62.608 64.398 -1.790 RESID 38 (T): CB 69.163 69.163 69.070 0.093 RESID 38 (T): H 8.465 8.465 7.750 0.715 RESID 39 (K): N 120.070 120.070 122.593 -2.523 RESID 39 (K): HA 4.383 4.383 4.232 0.151 RESID 39 (K): C 175.570 175.570 175.327 0.243 RESID 39 (K): CA 54.864 54.864 55.865 -1.001 RESID 39 (K): CB 34.079 34.079 33.383 0.695 RESID 39 (K): H 7.595 7.595 8.097 -0.502 RESID 40 (R): N 123.383 123.383 126.327 -2.944 RESID 40 (R): HA 4.163 4.163 4.490 -0.327 RESID 40 (R): CA 54.474 54.474 54.494 -0.020 RESID 40 (R): CB 29.745 29.745 30.111 -0.366 RESID 40 (R): H 8.372 8.372 8.458 -0.086 RESID 41 (P): HA 4.081 4.081 4.395 -0.314 RESID 41 (P): C 176.215 176.215 175.447 0.768 RESID 41 (P): CA 63.151 63.151 63.190 -0.038 RESID 41 (P): CB 32.154 32.154 32.346 -0.192 RESID 42 (A): N 126.233 126.233 125.456 0.777 RESID 42 (A): HA 4.447 4.447 4.514 -0.067 RESID 42 (A): C 177.947 177.947 177.305 0.642 RESID 42 (A): CA 51.741 51.741 51.584 0.157 RESID 42 (A): CB 20.295 20.295 20.080 0.215 RESID 42 (A): H 8.368 8.368 8.167 0.201 RESID 43 (G): N 108.071 108.071 111.355 -3.284 RESID 43 (G): C 174.630 174.630 174.174 0.456 RESID 43 (G): CA 45.871 45.871 44.773 1.099 RESID 43 (G): H 8.499 8.499 8.309 0.190 RESID 44 (K): N 123.859 123.859 124.190 -0.331 RESID 44 (K): HA 4.325 4.325 4.300 0.025 RESID 44 (K): CA 56.012 56.012 56.275 -0.263 RESID 44 (K): CB 31.307 31.307 32.300 -0.993 RESID 44 (K): H 8.485 8.485 8.398 0.087 RESID 45 (W): N 124.364 124.364 127.835 -3.471 RESID 45 (W): HA 4.317 4.317 4.815 -0.498 RESID 45 (W): CA 58.972 58.972 56.522 2.450 RESID 45 (W): CB 29.468 29.468 31.694 -2.226 RESID 45 (W): H 7.419 7.419 8.589 -1.170 RESID 46 (E): N 124.890 124.890 127.311 -2.421 RESID 46 (E): HA 4.623 4.623 4.365 0.258 RESID 46 (E): CA 53.864 53.864 54.364 -0.500 RESID 46 (E): H 7.623 7.623 8.151 -0.528 RESID 47 (C): N 130.384 130.384 122.291 8.093 RESID 47 (C): HA 4.623 4.623 3.723 0.900 RESID 47 (C): H 9.574 9.574 7.815 1.759 RESID 48 (P): HA 4.704 4.704 4.257 0.447 RESID 48 (P): C 177.973 177.973 177.486 0.487 RESID 48 (P): CA 64.380 64.380 64.334 0.046 RESID 48 (P): CB 31.545 31.545 31.496 0.049 RESID 49 (W): N 124.314 124.314 120.330 3.984 RESID 49 (W): HA 5.248 5.248 4.752 0.496 RESID 49 (W): C 179.054 179.054 175.097 3.957 RESID 49 (W): CA 56.304 56.304 57.187 -0.883 RESID 49 (W): CB 31.375 31.375 28.273 3.102 RESID 49 (W): H 8.504 8.504 7.833 0.671 RESID 50 (H): N 110.531 110.531 113.091 -2.560 RESID 50 (H): HA 4.479 4.479 4.933 -0.454 RESID 50 (H): C 175.070 175.070 174.968 0.102 RESID 50 (H): CA 56.068 56.068 54.859 1.209 RESID 50 (H): CB 28.267 28.267 30.475 -2.208 RESID 50 (H): H 7.178 7.178 7.494 -0.316 RESID 51 (Q): N 118.176 118.176 118.523 -0.347 RESID 51 (Q): HA 4.638 4.638 5.007 -0.369 RESID 51 (Q): C 172.785 172.785 174.940 -2.155 RESID 51 (Q): CA 54.266 54.266 53.480 0.786 RESID 51 (Q): CB 30.779 30.779 31.051 -0.272 RESID 51 (Q): H 7.243 7.243 7.649 -0.406 RESID 52 (C): N 123.532 123.532 125.845 -2.313 RESID 52 (C): HA 4.049 4.049 4.516 -0.467 RESID 52 (C): C 177.807 177.807 176.522 1.285 RESID 52 (C): CA 58.257 58.257 59.336 -1.079 RESID 52 (C): CB 31.165 31.165 27.761 3.404 RESID 52 (C): H 9.344 9.344 9.267 0.077 RESID 53 (D): N 134.328 134.328 129.519 4.809 RESID 53 (D): HA 4.190 4.190 4.406 -0.216 RESID 53 (D): C 176.732 176.732 176.544 0.188 RESID 53 (D): CA 57.384 57.384 57.017 0.367 RESID 53 (D): CB 41.122 41.122 41.046 0.076 RESID 53 (D): H 9.185 9.185 8.884 0.301 RESID 54 (V): N 119.653 119.653 119.914 -0.261 RESID 54 (V): HA 3.877 3.877 3.991 -0.114 RESID 54 (V): C 177.243 177.243 176.894 0.349 RESID 54 (V): CA 65.092 65.092 64.715 0.377 RESID 54 (V): CB 33.012 33.012 32.497 0.515 RESID 54 (V): H 8.796 8.796 7.998 0.798 RESID 55 (C): N 115.992 115.992 114.483 1.509 RESID 55 (C): HA 5.112 5.112 5.042 0.070 RESID 55 (C): C 176.818 176.818 176.097 0.721 RESID 55 (C): CA 58.337 58.337 57.283 1.054 RESID 55 (C): CB 34.324 34.324 29.955 4.369 RESID 55 (C): H 7.604 7.604 7.900 -0.296 RESID 56 (G): N 114.227 114.227 110.933 3.294 RESID 56 (G): C 173.824 173.824 174.558 -0.734 RESID 56 (G): CA 46.409 46.409 45.800 0.609 RESID 56 (G): H 8.548 8.548 8.668 -0.120 RESID 57 (K): N 122.126 122.126 120.592 1.534 RESID 57 (K): HA 4.412 4.412 4.405 0.007 RESID 57 (K): C 175.055 175.055 175.820 -0.765 RESID 57 (K): CA 56.717 56.717 55.584 1.133 RESID 57 (K): CB 33.143 33.143 33.519 -0.376 RESID 57 (K): H 8.314 8.314 7.401 0.913 RESID 58 (E): N 120.782 120.782 119.834 0.948 RESID 58 (E): HA 4.153 4.153 4.450 -0.297 RESID 58 (E): C 176.662 176.662 176.303 0.359 RESID 58 (E): CA 57.913 57.913 56.883 1.030 RESID 58 (E): CB 29.825 29.825 30.379 -0.554 RESID 58 (E): H 8.502 8.502 8.604 -0.102 RESID 59 (A): N 127.052 127.052 128.745 -1.693 RESID 59 (A): HA 3.402 3.402 4.314 -0.912 RESID 59 (A): C 175.529 175.529 175.991 -0.462 RESID 59 (A): CA 52.238 52.238 51.923 0.314 RESID 59 (A): CB 19.006 19.006 19.702 -0.696 RESID 59 (A): H 7.812 7.812 8.653 -0.841 RESID 60 (A): N 122.703 122.703 124.546 -1.843 RESID 60 (A): HA 4.473 4.473 4.356 0.117 RESID 60 (A): C 176.087 176.087 176.876 -0.789 RESID 60 (A): CA 51.930 51.930 51.943 -0.013 RESID 60 (A): CB 23.146 23.146 20.947 2.199 RESID 60 (A): H 8.356 8.356 8.447 -0.091 RESID 61 (S): N 114.279 114.279 114.254 0.025 RESID 61 (S): HA 4.637 4.637 4.266 0.371 RESID 61 (S): C 171.865 171.865 172.870 -1.005 RESID 61 (S): CA 58.060 58.060 56.622 1.438 RESID 61 (S): CB 66.719 66.719 65.162 1.557 RESID 61 (S): H 7.427 7.427 7.701 -0.274 RESID 62 (F): N 123.075 123.075 119.491 3.584 RESID 62 (F): HA 4.342 4.342 4.572 -0.230 RESID 62 (F): C 174.547 174.547 175.608 -1.061 RESID 62 (F): CA 57.701 57.701 56.079 1.622 RESID 62 (F): CB 41.207 41.207 40.299 0.908 RESID 62 (F): H 8.193 8.193 7.947 0.246 RESID 63 (C): N 126.326 126.326 125.741 0.585 RESID 63 (C): HA 4.297 4.297 4.486 -0.189 RESID 63 (C): C 176.289 176.289 176.396 -0.107 RESID 63 (C): CA 61.098 61.098 59.438 1.660 RESID 63 (C): CB 29.621 29.621 28.518 1.103 RESID 63 (C): H 9.106 9.106 9.154 -0.048 RESID 64 (E): N 124.601 124.601 129.252 -4.651 RESID 64 (E): HA 4.887 4.887 4.819 0.068 RESID 64 (E): C 177.682 177.682 176.390 1.292 RESID 64 (E): CA 58.619 58.619 57.270 1.349 RESID 64 (E): CB 30.567 30.567 29.905 0.662 RESID 64 (E): H 8.911 8.911 9.127 -0.216 RESID 65 (M): N 121.669 121.669 116.146 5.523 RESID 65 (M): HA 4.536 4.536 4.590 -0.054 RESID 65 (M): C 173.906 173.906 175.121 -1.215 RESID 65 (M): CA 56.157 56.157 54.973 1.184 RESID 65 (M): CB 33.770 33.770 34.683 -0.913 RESID 65 (M): H 9.972 9.972 7.902 2.070 RESID 66 (C): N 127.827 127.827 114.855 12.972 RESID 66 (C): HA 3.424 3.424 4.771 -1.347 RESID 66 (C): CA 57.581 57.581 56.701 0.880 RESID 66 (C): CB 29.900 29.900 29.246 0.654 RESID 66 (C): H 8.286 8.286 7.820 0.466 RESID 67 (P): HA 4.660 4.660 4.638 0.022 RESID 67 (P): C 176.387 176.387 176.181 0.206 RESID 67 (P): CA 64.462 64.462 63.528 0.934 RESID 67 (P): CB 31.018 31.018 31.616 -0.598 RESID 68 (S): N 122.983 122.983 117.327 5.656 RESID 68 (S): HA 5.148 5.148 4.441 0.707 RESID 68 (S): C 173.421 173.421 173.652 -0.231 RESID 68 (S): CA 59.799 59.799 57.979 1.820 RESID 68 (S): CB 64.047 64.047 62.963 1.084 RESID 68 (S): H 8.864 8.864 7.678 1.186 RESID 69 (S): N 115.147 115.147 120.966 -5.819 RESID 69 (S): HA 4.443 4.443 4.398 0.045 RESID 69 (S): C 171.436 171.436 172.651 -1.215 RESID 69 (S): CA 56.585 56.585 57.303 -0.718 RESID 69 (S): CB 63.959 63.959 64.325 -0.366 RESID 69 (S): H 7.874 7.874 7.931 -0.057 RESID 70 (F): N 112.477 112.477 116.206 -3.729 RESID 70 (F): HA 6.052 6.052 4.996 1.056 RESID 70 (F): C 176.905 176.905 175.992 0.913 RESID 70 (F): CA 57.026 57.026 56.689 0.337 RESID 70 (F): CB 45.774 45.774 43.294 2.480 RESID 70 (F): H 8.192 8.192 8.423 -0.231 RESID 71 (C): N 121.843 121.843 119.436 2.407 RESID 71 (C): HA 4.806 4.806 4.952 -0.146 RESID 71 (C): C 174.332 174.332 175.963 -1.631 RESID 71 (C): CA 58.618 58.618 56.868 1.750 RESID 71 (C): CB 30.249 30.249 30.218 0.031 RESID 71 (C): H 9.511 9.511 8.664 0.847 RESID 72 (K): N 118.091 118.091 118.987 -0.896 RESID 72 (K): HA 3.679 3.679 3.892 -0.213 RESID 72 (K): C 177.831 177.831 179.080 -1.249 RESID 72 (K): CA 60.445 60.445 59.695 0.750 RESID 72 (K): CB 32.277 32.277 32.019 0.258 RESID 72 (K): H 8.804 8.804 8.651 0.153 RESID 73 (Q): N 118.381 118.381 116.751 1.630 RESID 73 (Q): HA 4.078 4.078 4.149 -0.071 RESID 73 (Q): C 177.491 177.491 177.718 -0.227 RESID 73 (Q): CA 57.894 57.894 57.454 0.440 RESID 73 (Q): CB 28.754 28.754 29.061 -0.307 RESID 73 (Q): H 8.139 8.139 7.615 0.524 RESID 74 (H): N 117.140 117.140 115.993 1.147 RESID 74 (H): HA 5.015 5.015 4.658 0.357 RESID 74 (H): C 174.206 174.206 175.793 -1.587 RESID 74 (H): CA 57.692 57.692 56.544 1.148 RESID 74 (H): CB 32.739 32.739 29.954 2.785 RESID 74 (H): H 7.628 7.628 7.517 0.111 RESID 75 (R): N 115.977 115.977 118.206 -2.229 RESID 75 (R): HA 3.699 3.699 4.205 -0.506 RESID 75 (R): C 176.493 176.493 175.660 0.833 RESID 75 (R): CA 57.925 57.925 57.241 0.684 RESID 75 (R): CB 30.179 30.179 30.809 -0.630 RESID 75 (R): H 7.415 7.415 7.736 -0.321 RESID 76 (E): N 123.649 123.649 121.604 2.045 RESID 76 (E): HA 3.955 3.955 4.127 -0.172 RESID 76 (E): C 177.401 177.401 177.272 0.129 RESID 76 (E): CA 58.208 58.208 57.506 0.702 RESID 76 (E): CB 28.668 28.668 29.334 -0.666 RESID 76 (E): H 8.094 8.094 7.608 0.486 RESID 77 (G): N 114.787 114.787 114.288 0.499 RESID 77 (G): C 174.193 174.193 174.920 -0.727 RESID 77 (G): CA 45.502 45.502 46.356 -0.854 RESID 77 (G): H 8.831 8.831 9.084 -0.253 RESID 78 (M): N 115.494 115.494 117.830 -2.336 RESID 78 (M): HA 4.608 4.608 4.439 0.169 RESID 78 (M): C 175.808 175.808 175.131 0.677 RESID 78 (M): CA 53.865 53.865 55.234 -1.369 RESID 78 (M): CB 33.146 33.146 33.575 -0.429 RESID 78 (M): H 7.320 7.320 7.423 -0.103 RESID 79 (L): N 116.112 116.112 119.885 -3.773 RESID 79 (L): HA 5.083 5.083 4.631 0.452 RESID 79 (L): C 175.580 175.580 174.655 0.925 RESID 79 (L): CA 52.710 52.710 53.875 -1.165 RESID 79 (L): CB 46.268 46.268 44.991 1.277 RESID 79 (L): H 6.783 6.783 7.574 -0.791 RESID 80 (F): N 121.484 121.484 120.814 0.670 RESID 80 (F): HA 4.773 4.773 4.932 -0.159 RESID 80 (F): C 174.354 174.354 173.568 0.786 RESID 80 (F): CA 56.225 56.225 55.601 0.624 RESID 80 (F): CB 42.377 42.377 41.256 1.121 RESID 80 (F): H 9.296 9.296 8.434 0.862 RESID 81 (I): N 123.854 123.854 120.767 3.087 RESID 81 (I): HA 4.088 4.088 4.365 -0.277 RESID 81 (I): C 176.829 176.829 176.076 0.753 RESID 81 (I): CA 60.636 60.636 60.705 -0.069 RESID 81 (I): CB 37.486 37.486 37.388 0.098 RESID 81 (I): H 8.798 8.798 8.491 0.307 RESID 82 (S): N 124.730 124.730 122.631 2.099 RESID 82 (S): HA 4.530 4.530 4.652 -0.122 RESID 82 (S): C 177.460 177.460 175.228 2.232 RESID 82 (S): CA 58.180 58.180 58.176 0.004 RESID 82 (S): CB 64.054 64.054 64.008 0.046 RESID 82 (S): H 8.898 8.898 9.112 -0.214 RESID 83 (K): N 129.518 129.518 128.720 0.798 RESID 83 (K): HA 4.198 4.198 4.221 -0.023 RESID 83 (K): C 177.173 177.173 177.190 -0.017 RESID 83 (K): CA 57.848 57.848 58.530 -0.682 RESID 83 (K): CB 32.376 32.376 32.270 0.106 RESID 83 (K): H 9.269 9.269 8.957 0.312 RESID 84 (L): N 120.539 120.539 119.678 0.861 RESID 84 (L): HA 4.284 4.284 4.182 0.102 RESID 84 (L): C 178.443 178.443 178.339 0.104 RESID 84 (L): CA 56.827 56.827 57.047 -0.220 RESID 84 (L): CB 41.901 41.901 42.490 -0.589 RESID 84 (L): H 8.364 8.364 7.694 0.670 RESID 85 (D): N 114.333 114.333 115.386 -1.053 RESID 85 (D): HA 4.737 4.737 4.810 -0.073 RESID 85 (D): C 177.413 177.413 176.943 0.470 RESID 85 (D): CA 53.056 53.056 53.745 -0.689 RESID 85 (D): CB 42.065 42.065 42.932 -0.867 RESID 85 (D): H 7.326 7.326 7.793 -0.467 RESID 86 (G): N 108.607 108.607 109.171 -0.564 RESID 86 (G): C 174.036 174.036 174.431 -0.395 RESID 86 (G): CA 46.037 46.037 45.684 0.353 RESID 86 (G): H 7.901 7.901 8.578 -0.677 RESID 87 (R): N 120.598 120.598 119.350 1.248 RESID 87 (R): HA 4.345 4.345 4.611 -0.266 RESID 87 (R): C 175.968 175.968 176.396 -0.428 RESID 87 (R): CA 56.810 56.810 54.629 2.181 RESID 87 (R): CB 31.934 31.934 31.758 0.176 RESID 87 (R): H 7.948 7.948 7.737 0.211 RESID 88 (L): N 126.752 126.752 125.430 1.322 RESID 88 (L): HA 4.576 4.576 4.502 0.074 RESID 88 (L): C 176.060 176.060 176.396 -0.336 RESID 88 (L): CA 55.558 55.558 55.894 -0.336 RESID 88 (L): CB 42.815 42.815 42.047 0.768 RESID 88 (L): H 8.968 8.968 9.461 -0.493 RESID 89 (S): N 118.859 118.859 119.859 -1.000 RESID 89 (S): HA 6.146 6.146 5.143 1.003 RESID 89 (S): C 174.338 174.338 173.411 0.927 RESID 89 (S): CA 56.311 56.311 56.172 0.139 RESID 89 (S): CB 67.072 67.072 65.559 1.513 RESID 89 (S): H 9.083 9.083 9.015 0.068 RESID 90 (C): N 128.907 128.907 123.886 5.021 RESID 90 (C): HA 5.815 5.815 5.347 0.468 RESID 90 (C): C 176.386 176.386 177.098 -0.712 RESID 90 (C): CA 58.908 58.908 56.393 2.515 RESID 90 (C): CB 29.444 29.444 30.198 -0.753 RESID 90 (C): H 10.389 10.389 8.084 2.305 RESID 91 (T): N 108.692 108.692 112.472 -3.780 RESID 91 (T): HA 4.398 4.398 4.414 -0.016 RESID 91 (T): C 175.912 175.912 175.329 0.583 RESID 91 (T): CA 63.576 63.576 64.312 -0.736 RESID 91 (T): CB 69.172 69.172 68.331 0.841 RESID 91 (T): H 8.435 8.435 8.367 0.068 RESID 92 (E): N 123.418 123.418 119.672 3.746 RESID 92 (E): HA 4.280 4.280 4.450 -0.170 RESID 92 (E): C 175.937 175.937 176.321 -0.384 RESID 92 (E): CA 56.582 56.582 56.026 0.556 RESID 92 (E): CB 28.887 28.887 28.901 -0.014 RESID 92 (E): H 8.626 8.626 7.883 0.743 RESID 93 (H): N 117.178 117.178 118.971 -1.793 RESID 93 (H): HA 4.789 4.789 4.838 -0.049 RESID 93 (H): C 174.016 174.016 174.365 -0.349 RESID 93 (H): CA 54.275 54.275 53.988 0.287 RESID 93 (H): CB 29.373 29.373 29.089 0.284 RESID 93 (H): H 7.244 7.244 7.627 -0.383 N HA C CA CB H RESID 3 (M): 3.347 -0.065 1.365 -0.918 -0.687 0.583 RESID 4 (E): 4.558 -0.299 1.717 1.294 -2.398 0.473 RESID 5 (R): 0.192 -0.367 0.713 -0.028 0.150 -0.496 RESID 6 (E): -1.286 0.096 -0.944 -0.333 0.090 0.113 RESID 7 (D): -5.082 -0.211 -0.302 -0.303 2.528 -0.455 RESID 8 (E): -2.965 -0.344 -0.637 -0.817 -0.184 -0.362 RESID 9 (C): -0.473 -0.818 2.466 0.267 4.803 -0.475 RESID 10 (F): 3.659 0.623 0.306 -4.808 -1.209 0.714 RESID 11 (S): -0.341 0.091 0.826 1.044 0.224 0.792 RESID 12 (C): 1.098 0.438 0.770 -0.401 2.937 0.518 RESID 13 (G): 5.518 ----- -0.385 1.074 ----- -0.223 RESID 14 (D): 1.346 0.338 1.404 -0.289 -0.961 0.857 RESID 15 (A): 0.638 0.224 0.522 -0.721 -0.810 0.117 RESID 16 (G): 0.547 ----- -0.730 0.243 ----- 0.099 RESID 17 (Q): 2.718 -0.051 0.287 -0.160 -0.354 0.429 RESID 18 (L): 1.261 -0.490 0.816 0.384 0.338 0.283 RESID 19 (V): -2.061 0.109 1.034 0.062 -0.840 0.604 RESID 20 (S): -4.576 0.311 0.554 -0.401 0.239 0.147 RESID 21 (C): 0.461 -0.344 ----- 2.342 3.147 -0.328 RESID 22 (K): 0.651 0.116 2.001 ----- ----- -0.210 RESID 23 (K): 9.669 -0.453 ----- 2.731 -1.261 1.628 RESID 24 (P): ----- -0.142 0.389 0.387 -0.405 ----- RESID 25 (G): 2.579 ----- -0.146 0.422 ----- 0.279 RESID 26 (C): 4.774 0.034 ----- 0.762 3.632 0.301 RESID 27 (P): ----- -0.161 0.098 0.527 0.890 ----- RESID 28 (K): 1.667 -0.384 1.172 -0.773 -1.629 0.939 RESID 29 (V): -3.258 0.902 1.274 -1.536 -0.310 0.398 RESID 30 (Y): -5.306 1.117 2.930 0.756 2.633 0.100 RESID 31 (H): 2.650 -0.269 1.504 3.013 -0.306 0.864 RESID 32 (A): 2.411 -0.054 2.230 0.522 -1.637 0.966 RESID 33 (D): -3.683 0.156 0.423 -1.062 -0.484 0.225 RESID 34 (C): 3.151 -0.304 -0.540 4.120 2.306 -1.134 RESID 35 (L): -1.752 0.014 -0.297 -0.606 1.060 -0.455 RESID 36 (N): -0.126 0.085 0.004 0.359 -0.221 0.210 RESID 37 (L): -1.447 -0.014 1.030 -0.136 3.180 -0.489 RESID 38 (T): -2.563 0.104 -0.580 -1.790 0.093 0.715 RESID 39 (K): -2.523 0.151 0.243 -1.001 0.695 -0.502 RESID 40 (R): -2.944 -0.327 ----- -0.020 -0.366 -0.086 RESID 41 (P): ----- -0.314 0.768 -0.038 -0.192 ----- RESID 42 (A): 0.777 -0.067 0.642 0.157 0.215 0.201 RESID 43 (G): -3.284 ----- 0.456 1.099 ----- 0.190 RESID 44 (K): -0.331 0.025 ----- -0.263 -0.993 0.087 RESID 45 (W): -3.471 -0.498 ----- 2.450 -2.226 -1.170 RESID 46 (E): -2.421 0.258 ----- -0.500 ----- -0.528 RESID 47 (C): 8.093 0.900 ----- ----- ----- 1.759 RESID 48 (P): ----- 0.447 0.487 0.046 0.049 ----- RESID 49 (W): 3.984 0.496 3.957 -0.883 3.102 0.671 RESID 50 (H): -2.560 -0.454 0.102 1.209 -2.208 -0.316 RESID 51 (Q): -0.347 -0.369 -2.155 0.786 -0.272 -0.406 RESID 52 (C): -2.313 -0.467 1.285 -1.079 3.404 0.077 RESID 53 (D): 4.809 -0.216 0.188 0.367 0.076 0.301 RESID 54 (V): -0.261 -0.114 0.349 0.377 0.515 0.798 RESID 55 (C): 1.509 0.070 0.721 1.054 4.369 -0.296 RESID 56 (G): 3.294 ----- -0.734 0.609 ----- -0.120 RESID 57 (K): 1.534 0.007 -0.765 1.133 -0.376 0.913 RESID 58 (E): 0.948 -0.297 0.359 1.030 -0.554 -0.102 RESID 59 (A): -1.693 -0.912 -0.462 0.314 -0.696 -0.841 RESID 60 (A): -1.843 0.117 -0.789 -0.013 2.199 -0.091 RESID 61 (S): 0.025 0.371 -1.005 1.438 1.557 -0.274 RESID 62 (F): 3.584 -0.230 -1.061 1.622 0.908 0.246 RESID 63 (C): 0.585 -0.189 -0.107 1.660 1.103 -0.048 RESID 64 (E): -4.651 0.068 1.292 1.349 0.662 -0.216 RESID 65 (M): 5.523 -0.054 -1.215 1.184 -0.913 2.070 RESID 66 (C): 12.972 -1.347 ----- 0.880 0.654 0.466 RESID 67 (P): ----- 0.022 0.206 0.934 -0.598 ----- RESID 68 (S): 5.656 0.707 -0.231 1.820 1.084 1.186 RESID 69 (S): -5.819 0.045 -1.215 -0.718 -0.366 -0.057 RESID 70 (F): -3.729 1.056 0.913 0.337 2.480 -0.231 RESID 71 (C): 2.407 -0.146 -1.631 1.750 0.031 0.847 RESID 72 (K): -0.896 -0.213 -1.249 0.750 0.258 0.153 RESID 73 (Q): 1.630 -0.071 -0.227 0.440 -0.307 0.524 RESID 74 (H): 1.147 0.357 -1.587 1.148 2.785 0.111 RESID 75 (R): -2.229 -0.506 0.833 0.684 -0.630 -0.321 RESID 76 (E): 2.045 -0.172 0.129 0.702 -0.666 0.486 RESID 77 (G): 0.499 ----- -0.727 -0.854 ----- -0.253 RESID 78 (M): -2.336 0.169 0.677 -1.369 -0.429 -0.103 RESID 79 (L): -3.773 0.452 0.925 -1.165 1.277 -0.791 RESID 80 (F): 0.670 -0.159 0.786 0.624 1.121 0.862 RESID 81 (I): 3.087 -0.277 0.753 -0.069 0.098 0.307 RESID 82 (S): 2.099 -0.122 2.232 0.004 0.046 -0.214 RESID 83 (K): 0.798 -0.023 -0.017 -0.682 0.106 0.312 RESID 84 (L): 0.861 0.102 0.104 -0.220 -0.589 0.670 RESID 85 (D): -1.053 -0.073 0.470 -0.689 -0.867 -0.467 RESID 86 (G): -0.564 ----- -0.395 0.353 ----- -0.677 RESID 87 (R): 1.248 -0.266 -0.428 2.181 0.176 0.211 RESID 88 (L): 1.322 0.074 -0.336 -0.336 0.768 -0.493 RESID 89 (S): -1.000 1.003 0.927 0.139 1.513 0.068 RESID 90 (C): 5.021 0.468 -0.712 2.515 -0.753 2.305 RESID 91 (T): -3.780 -0.016 0.583 -0.736 0.841 0.068 RESID 92 (E): 3.746 -0.170 -0.384 0.556 -0.014 0.743 RESID 93 (H): -1.793 -0.049 -0.349 0.287 0.284 -0.383 DATA CS_STAT_INFO N RMS: 3.373 ppm Count: 87 Average Difference: -0.525 +/- 3.352 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 99 Average Difference: -0.031 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 83 Average Difference: -0.298 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 90 Average Difference: -0.309 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.532 ppm Count: 82 Average Difference: -0.400 +/- 1.488 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 87 Average Difference: -0.175 +/- 0.633 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 119.794 4.709 RESID 2 (A): HA 4.337 4.337 3.941 0.396 RESID 2 (A): C 177.688 177.688 176.268 1.420 RESID 2 (A): CA 52.598 52.598 53.350 -0.752 RESID 2 (A): CB 19.375 19.375 17.662 1.713 RESID 2 (A): H 8.639 8.639 9.085 -0.446 RESID 3 (M): N 120.183 120.183 116.043 4.140 RESID 3 (M): HA 4.402 4.402 4.670 -0.268 RESID 3 (M): C 176.072 176.072 175.527 0.545 RESID 3 (M): CA 55.636 55.636 55.285 0.351 RESID 3 (M): CB 32.936 32.936 33.409 -0.473 RESID 3 (M): H 8.483 8.483 7.894 0.589 RESID 4 (E): N 123.573 123.573 119.696 3.877 RESID 4 (E): HA 4.255 4.255 4.372 -0.117 RESID 4 (E): C 175.719 175.719 175.179 0.540 RESID 4 (E): CA 56.516 56.516 56.791 -0.275 RESID 4 (E): CB 30.209 30.209 29.666 0.543 RESID 4 (E): H 8.417 8.417 8.654 -0.237 RESID 5 (R): N 121.879 121.879 119.824 2.055 RESID 5 (R): HA 4.327 4.327 4.589 -0.262 RESID 5 (R): C 175.991 175.991 175.348 0.643 RESID 5 (R): CA 55.879 55.879 54.597 1.282 RESID 5 (R): CB 31.336 31.336 31.463 -0.127 RESID 5 (R): H 8.099 8.099 7.557 0.542 RESID 6 (E): N 124.508 124.508 124.880 -0.372 RESID 6 (E): HA 4.245 4.245 4.097 0.148 RESID 6 (E): C 174.941 174.941 175.884 -0.943 RESID 6 (E): CA 56.775 56.775 56.334 0.441 RESID 6 (E): CB 30.421 30.421 30.791 -0.370 RESID 6 (E): H 8.560 8.560 8.584 -0.024 RESID 7 (D): N 117.067 117.067 120.594 -3.527 RESID 7 (D): HA 4.520 4.520 4.704 -0.184 RESID 7 (D): C 174.744 174.744 174.433 0.311 RESID 7 (D): CA 53.697 53.697 54.195 -0.498 RESID 7 (D): CB 42.222 42.222 40.822 1.400 RESID 7 (D): H 8.237 8.237 8.557 -0.320 RESID 8 (E): N 116.268 116.268 119.122 -2.854 RESID 8 (E): HA 4.083 4.083 4.381 -0.298 RESID 8 (E): C 173.257 173.257 174.039 -0.782 RESID 8 (E): CA 54.382 54.382 55.230 -0.848 RESID 8 (E): CB 32.438 32.438 32.670 -0.232 RESID 8 (E): H 7.005 7.005 7.369 -0.364 RESID 9 (C): N 124.211 124.211 124.722 -0.511 RESID 9 (C): HA 4.157 4.157 4.727 -0.570 RESID 9 (C): C 178.384 178.384 175.762 2.622 RESID 9 (C): CA 57.640 57.640 57.880 -0.240 RESID 9 (C): CB 31.396 31.396 26.446 4.950 RESID 9 (C): H 8.220 8.220 8.788 -0.568 RESID 10 (F): N 131.759 131.759 128.161 3.598 RESID 10 (F): HA 4.695 4.695 4.107 0.588 RESID 10 (F): C 176.194 176.194 176.040 0.154 RESID 10 (F): CA 55.935 55.935 60.660 -4.726 RESID 10 (F): CB 38.279 38.279 39.616 -1.337 RESID 10 (F): H 8.765 8.765 8.206 0.559 RESID 11 (S): N 114.027 114.027 114.687 -0.660 RESID 11 (S): HA 4.331 4.331 4.236 0.095 RESID 11 (S): C 175.836 175.836 175.070 0.766 RESID 11 (S): CA 61.956 61.956 61.074 0.882 RESID 11 (S): CB 63.774 63.774 63.481 0.292 RESID 11 (S): H 8.686 8.686 8.184 0.502 RESID 12 (C): N 118.224 118.224 117.474 0.750 RESID 12 (C): HA 5.121 5.121 4.767 0.354 RESID 12 (C): C 176.817 176.817 175.855 0.962 RESID 12 (C): CA 58.693 58.693 59.222 -0.529 RESID 12 (C): CB 32.837 32.837 30.313 2.524 RESID 12 (C): H 8.195 8.195 7.567 0.628 RESID 13 (G): N 114.509 114.509 109.106 5.403 RESID 13 (G): C 173.093 173.093 173.473 -0.380 RESID 13 (G): CA 46.346 46.346 45.450 0.895 RESID 13 (G): H 8.385 8.385 8.561 -0.176 RESID 14 (D): N 122.123 122.123 119.959 2.164 RESID 14 (D): HA 5.294 5.294 4.897 0.397 RESID 14 (D): C 176.111 176.111 174.509 1.602 RESID 14 (D): CA 53.304 53.304 53.475 -0.171 RESID 14 (D): CB 43.175 43.175 44.767 -1.593 RESID 14 (D): H 8.512 8.512 7.842 0.670 RESID 15 (A): N 123.765 123.765 122.708 1.057 RESID 15 (A): HA 4.679 4.679 4.517 0.162 RESID 15 (A): C 177.375 177.375 176.872 0.503 RESID 15 (A): CA 51.216 51.216 51.666 -0.450 RESID 15 (A): CB 19.842 19.842 21.291 -1.449 RESID 15 (A): H 8.538 8.538 8.450 0.088 RESID 16 (G): N 108.898 108.898 108.524 0.374 RESID 16 (G): C 172.132 172.132 173.003 -0.871 RESID 16 (G): CA 45.320 45.320 45.091 0.229 RESID 16 (G): H 8.304 8.304 8.269 0.035 RESID 17 (Q): N 125.473 125.473 123.477 1.996 RESID 17 (Q): HA 4.359 4.359 4.452 -0.093 RESID 17 (Q): C 175.263 175.263 174.864 0.399 RESID 17 (Q): CA 55.779 55.779 55.783 -0.004 RESID 17 (Q): CB 27.927 27.927 28.338 -0.411 RESID 17 (Q): H 8.887 8.887 8.469 0.418 RESID 18 (L): N 127.246 127.246 126.297 0.949 RESID 18 (L): HA 4.714 4.714 5.189 -0.475 RESID 18 (L): C 177.078 177.078 176.187 0.891 RESID 18 (L): CA 53.755 53.755 53.372 0.383 RESID 18 (L): CB 44.191 44.191 43.913 0.278 RESID 18 (L): H 8.322 8.322 8.087 0.235 RESID 19 (V): N 121.280 121.280 123.272 -1.992 RESID 19 (V): HA 4.547 4.547 4.453 0.094 RESID 19 (V): C 175.238 175.238 174.127 1.111 RESID 19 (V): CA 59.975 59.975 59.853 0.121 RESID 19 (V): CB 33.809 33.809 34.925 -1.116 RESID 19 (V): H 9.789 9.789 9.213 0.576 RESID 20 (S): N 118.562 118.562 122.992 -4.430 RESID 20 (S): HA 5.062 5.062 4.738 0.324 RESID 20 (S): C 174.439 174.439 174.000 0.439 RESID 20 (S): CA 57.132 57.132 57.266 -0.134 RESID 20 (S): CB 64.811 64.811 64.621 0.190 RESID 20 (S): H 8.638 8.638 8.434 0.204 RESID 21 (C): N 125.432 125.432 124.164 1.268 RESID 21 (C): HA 4.311 4.311 4.506 -0.195 RESID 21 (C): CA 61.656 61.656 60.117 1.539 RESID 21 (C): CB 31.029 31.029 27.693 3.336 RESID 21 (C): H 8.132 8.132 8.243 -0.111 RESID 22 (K): N 125.587 125.587 125.694 -0.107 RESID 22 (K): HA 4.648 4.648 4.504 0.144 RESID 22 (K): C 177.460 177.460 175.777 1.683 RESID 22 (K): H 8.294 8.294 8.604 -0.310 RESID 23 (K): N 130.703 130.703 122.142 8.561 RESID 23 (K): HA 4.385 4.385 4.761 -0.376 RESID 23 (K): CA 55.222 55.222 53.021 2.201 RESID 23 (K): CB 33.949 33.949 34.199 -0.250 RESID 23 (K): H 9.496 9.496 8.026 1.470 RESID 24 (P): HA 4.198 4.198 4.303 -0.105 RESID 24 (P): C 177.835 177.835 177.488 0.347 RESID 24 (P): CA 64.454 64.454 64.301 0.153 RESID 24 (P): CB 31.420 31.420 31.717 -0.297 RESID 25 (G): N 114.246 114.246 111.674 2.572 RESID 25 (G): C 173.630 173.630 173.726 -0.096 RESID 25 (G): CA 45.200 45.200 44.691 0.509 RESID 25 (G): H 8.823 8.823 8.712 0.111 RESID 26 (C): N 126.002 126.002 123.069 2.933 RESID 26 (C): HA 5.014 5.014 4.981 0.033 RESID 26 (C): CA 56.747 56.747 55.494 1.253 RESID 26 (C): CB 32.711 32.711 27.476 5.235 RESID 26 (C): H 8.076 8.076 7.828 0.248 RESID 27 (P): HA 4.802 4.802 5.039 -0.237 RESID 27 (P): C 175.970 175.970 176.064 -0.094 RESID 27 (P): CA 63.334 63.334 62.850 0.484 RESID 27 (P): CB 32.920 32.920 32.158 0.762 RESID 28 (K): N 121.413 121.413 120.088 1.325 RESID 28 (K): HA 3.889 3.889 4.125 -0.236 RESID 28 (K): C 175.961 175.961 174.691 1.270 RESID 28 (K): CA 55.327 55.327 56.245 -0.918 RESID 28 (K): CB 32.132 32.132 32.970 -0.838 RESID 28 (K): H 8.353 8.353 7.419 0.934 RESID 29 (V): N 115.183 115.183 120.484 -5.301 RESID 29 (V): HA 5.286 5.286 4.410 0.876 RESID 29 (V): C 174.480 174.480 173.042 1.438 RESID 29 (V): CA 58.616 58.616 59.613 -0.997 RESID 29 (V): CB 35.526 35.526 35.335 0.191 RESID 29 (V): H 8.346 8.346 8.056 0.290 RESID 30 (Y): N 114.639 114.639 120.082 -5.443 RESID 30 (Y): HA 5.821 5.821 4.674 1.147 RESID 30 (Y): C 177.221 177.221 174.362 2.859 RESID 30 (Y): CA 56.989 56.989 56.182 0.807 RESID 30 (Y): CB 45.110 45.110 42.153 2.957 RESID 30 (Y): H 8.792 8.792 8.725 0.067 RESID 31 (H): N 121.470 121.470 119.062 2.408 RESID 31 (H): HA 4.890 4.890 5.178 -0.288 RESID 31 (H): C 177.595 177.595 176.201 1.394 RESID 31 (H): CA 58.141 58.141 55.177 2.964 RESID 31 (H): CB 30.737 30.737 30.777 -0.040 RESID 31 (H): H 9.164 9.164 8.304 0.860 RESID 32 (A): N 129.786 129.786 128.105 1.681 RESID 32 (A): HA 3.829 3.829 3.867 -0.038 RESID 32 (A): C 180.494 180.494 178.336 2.158 RESID 32 (A): CA 56.044 56.044 55.571 0.473 RESID 32 (A): CB 17.179 17.179 18.762 -1.583 RESID 32 (A): H 9.768 9.768 8.843 0.925 RESID 33 (D): N 114.332 114.332 118.060 -3.728 RESID 33 (D): HA 4.521 4.521 4.375 0.146 RESID 33 (D): C 179.006 179.006 178.581 0.425 RESID 33 (D): CA 56.541 56.541 57.367 -0.826 RESID 33 (D): CB 40.316 40.316 40.758 -0.442 RESID 33 (D): H 8.832 8.832 8.595 0.237 RESID 34 (C): N 119.035 119.035 115.179 3.856 RESID 34 (C): HA 4.224 4.224 4.388 -0.164 RESID 34 (C): C 175.978 175.978 176.403 -0.425 RESID 34 (C): CA 63.491 63.491 59.367 4.123 RESID 34 (C): CB 28.925 28.925 26.508 2.417 RESID 34 (C): H 7.364 7.364 8.508 -1.144 RESID 35 (L): N 118.363 118.363 120.029 -1.666 RESID 35 (L): HA 4.404 4.404 4.420 -0.016 RESID 35 (L): C 176.327 176.327 176.185 0.142 RESID 35 (L): CA 53.966 53.966 54.878 -0.912 RESID 35 (L): CB 42.982 42.982 42.111 0.871 RESID 35 (L): H 7.135 7.135 7.637 -0.502 RESID 36 (N): N 116.501 116.501 114.734 1.767 RESID 36 (N): HA 4.461 4.461 4.454 0.007 RESID 36 (N): C 175.075 175.075 174.864 0.211 RESID 36 (N): CA 54.055 54.055 54.216 -0.161 RESID 36 (N): CB 37.552 37.552 36.222 1.330 RESID 36 (N): H 7.974 7.974 7.933 0.041 RESID 37 (L): N 119.139 119.139 120.909 -1.770 RESID 37 (L): HA 4.472 4.472 4.432 0.040 RESID 37 (L): C 178.114 178.114 177.896 0.218 RESID 37 (L): CA 54.421 54.421 55.311 -0.890 RESID 37 (L): CB 42.937 42.937 39.821 3.116 RESID 37 (L): H 7.953 7.953 8.671 -0.718 RESID 38 (T): N 113.698 113.698 117.545 -3.847 RESID 38 (T): HA 4.224 4.224 4.124 0.100 RESID 38 (T): C 174.325 174.325 174.659 -0.334 RESID 38 (T): CA 62.608 62.608 64.457 -1.849 RESID 38 (T): CB 69.163 69.163 69.111 0.053 RESID 38 (T): H 8.465 8.465 7.977 0.488 RESID 39 (K): N 120.070 120.070 122.133 -2.063 RESID 39 (K): HA 4.383 4.383 4.450 -0.067 RESID 39 (K): C 175.570 175.570 175.170 0.400 RESID 39 (K): CA 54.864 54.864 55.289 -0.425 RESID 39 (K): CB 34.079 34.079 33.251 0.828 RESID 39 (K): H 7.595 7.595 8.090 -0.495 RESID 40 (R): N 123.383 123.383 125.575 -2.192 RESID 40 (R): HA 4.163 4.163 4.396 -0.233 RESID 40 (R): CA 54.474 54.474 54.211 0.263 RESID 40 (R): CB 29.745 29.745 29.374 0.371 RESID 40 (R): H 8.372 8.372 8.397 -0.025 RESID 41 (P): HA 4.081 4.081 4.518 -0.437 RESID 41 (P): C 176.215 176.215 175.718 0.497 RESID 41 (P): CA 63.151 63.151 62.713 0.438 RESID 41 (P): CB 32.154 32.154 32.224 -0.070 RESID 42 (A): N 126.233 126.233 124.207 2.026 RESID 42 (A): HA 4.447 4.447 4.563 -0.116 RESID 42 (A): C 177.947 177.947 177.385 0.562 RESID 42 (A): CA 51.741 51.741 51.555 0.186 RESID 42 (A): CB 20.295 20.295 20.661 -0.366 RESID 42 (A): H 8.368 8.368 8.125 0.243 RESID 43 (G): N 108.071 108.071 112.183 -4.112 RESID 43 (G): C 174.630 174.630 174.443 0.187 RESID 43 (G): CA 45.871 45.871 45.057 0.814 RESID 43 (G): H 8.499 8.499 8.438 0.061 RESID 44 (K): N 123.859 123.859 125.150 -1.291 RESID 44 (K): HA 4.325 4.325 4.621 -0.296 RESID 44 (K): CA 56.012 56.012 55.617 0.395 RESID 44 (K): CB 31.307 31.307 32.121 -0.814 RESID 44 (K): H 8.485 8.485 8.381 0.104 RESID 45 (W): N 124.364 124.364 127.745 -3.381 RESID 45 (W): HA 4.317 4.317 4.761 -0.444 RESID 45 (W): CA 58.972 58.972 56.141 2.832 RESID 45 (W): CB 29.468 29.468 31.674 -2.206 RESID 45 (W): H 7.419 7.419 8.595 -1.176 RESID 46 (E): N 124.890 124.890 127.314 -2.424 RESID 46 (E): HA 4.623 4.623 4.277 0.346 RESID 46 (E): CA 53.864 53.864 54.639 -0.775 RESID 46 (E): H 7.623 7.623 8.150 -0.527 RESID 47 (C): N 130.384 130.384 122.402 7.982 RESID 47 (C): HA 4.623 4.623 3.800 0.823 RESID 47 (C): H 9.574 9.574 7.744 1.830 RESID 48 (P): HA 4.704 4.704 4.178 0.526 RESID 48 (P): C 177.973 177.973 177.766 0.207 RESID 48 (P): CA 64.380 64.380 64.561 -0.181 RESID 48 (P): CB 31.545 31.545 31.438 0.107 RESID 49 (W): N 124.314 124.314 119.927 4.387 RESID 49 (W): HA 5.248 5.248 4.455 0.793 RESID 49 (W): C 179.054 179.054 175.332 3.722 RESID 49 (W): CA 56.304 56.304 58.003 -1.699 RESID 49 (W): CB 31.375 31.375 28.351 3.024 RESID 49 (W): H 8.504 8.504 7.735 0.769 RESID 50 (H): N 110.531 110.531 111.854 -1.323 RESID 50 (H): HA 4.479 4.479 4.546 -0.067 RESID 50 (H): C 175.070 175.070 174.930 0.140 RESID 50 (H): CA 56.068 56.068 55.166 0.902 RESID 50 (H): CB 28.267 28.267 30.085 -1.818 RESID 50 (H): H 7.178 7.178 7.565 -0.387 RESID 51 (Q): N 118.176 118.176 118.483 -0.307 RESID 51 (Q): HA 4.638 4.638 5.005 -0.367 RESID 51 (Q): C 172.785 172.785 174.710 -1.925 RESID 51 (Q): CA 54.266 54.266 53.683 0.583 RESID 51 (Q): CB 30.779 30.779 30.971 -0.192 RESID 51 (Q): H 7.243 7.243 7.582 -0.340 RESID 52 (C): N 123.532 123.532 126.276 -2.744 RESID 52 (C): HA 4.049 4.049 4.607 -0.558 RESID 52 (C): C 177.807 177.807 176.307 1.500 RESID 52 (C): CA 58.257 58.257 59.281 -1.024 RESID 52 (C): CB 31.165 31.165 27.653 3.512 RESID 52 (C): H 9.344 9.344 9.117 0.227 RESID 53 (D): N 134.328 134.328 128.770 5.558 RESID 53 (D): HA 4.190 4.190 4.480 -0.290 RESID 53 (D): C 176.732 176.732 176.357 0.375 RESID 53 (D): CA 57.384 57.384 56.545 0.839 RESID 53 (D): CB 41.122 41.122 40.947 0.175 RESID 53 (D): H 9.185 9.185 8.999 0.186 RESID 54 (V): N 119.653 119.653 119.784 -0.131 RESID 54 (V): HA 3.877 3.877 4.062 -0.185 RESID 54 (V): C 177.243 177.243 176.815 0.428 RESID 54 (V): CA 65.092 65.092 64.712 0.380 RESID 54 (V): CB 33.012 33.012 32.571 0.442 RESID 54 (V): H 8.796 8.796 7.973 0.823 RESID 55 (C): N 115.992 115.992 115.547 0.445 RESID 55 (C): HA 5.112 5.112 4.999 0.113 RESID 55 (C): C 176.818 176.818 176.206 0.612 RESID 55 (C): CA 58.337 58.337 58.184 0.153 RESID 55 (C): CB 34.324 34.324 29.979 4.345 RESID 55 (C): H 7.604 7.604 8.204 -0.600 RESID 56 (G): N 114.227 114.227 111.171 3.056 RESID 56 (G): C 173.824 173.824 174.108 -0.284 RESID 56 (G): CA 46.409 46.409 45.576 0.833 RESID 56 (G): H 8.548 8.548 8.654 -0.106 RESID 57 (K): N 122.126 122.126 120.444 1.682 RESID 57 (K): HA 4.412 4.412 4.322 0.090 RESID 57 (K): C 175.055 175.055 175.993 -0.938 RESID 57 (K): CA 56.717 56.717 55.764 0.953 RESID 57 (K): CB 33.143 33.143 33.375 -0.232 RESID 57 (K): H 8.314 8.314 7.470 0.844 RESID 58 (E): N 120.782 120.782 119.877 0.905 RESID 58 (E): HA 4.153 4.153 4.313 -0.160 RESID 58 (E): C 176.662 176.662 176.212 0.450 RESID 58 (E): CA 57.913 57.913 57.076 0.837 RESID 58 (E): CB 29.825 29.825 30.234 -0.409 RESID 58 (E): H 8.502 8.502 8.598 -0.096 RESID 59 (A): N 127.052 127.052 128.751 -1.699 RESID 59 (A): HA 3.402 3.402 4.505 -1.103 RESID 59 (A): C 175.529 175.529 176.116 -0.587 RESID 59 (A): CA 52.238 52.238 51.842 0.396 RESID 59 (A): CB 19.006 19.006 19.682 -0.676 RESID 59 (A): H 7.812 7.812 8.755 -0.943 RESID 60 (A): N 122.703 122.703 125.606 -2.903 RESID 60 (A): HA 4.473 4.473 4.469 0.004 RESID 60 (A): C 176.087 176.087 176.768 -0.681 RESID 60 (A): CA 51.930 51.930 52.706 -0.776 RESID 60 (A): CB 23.146 23.146 20.056 3.090 RESID 60 (A): H 8.356 8.356 8.311 0.045 RESID 61 (S): N 114.279 114.279 114.073 0.206 RESID 61 (S): HA 4.637 4.637 4.032 0.605 RESID 61 (S): C 171.865 171.865 172.449 -0.584 RESID 61 (S): CA 58.060 58.060 56.739 1.321 RESID 61 (S): CB 66.719 66.719 65.109 1.610 RESID 61 (S): H 7.427 7.427 7.659 -0.232 RESID 62 (F): N 123.075 123.075 119.715 3.360 RESID 62 (F): HA 4.342 4.342 4.508 -0.166 RESID 62 (F): C 174.547 174.547 175.418 -0.871 RESID 62 (F): CA 57.701 57.701 55.656 2.045 RESID 62 (F): CB 41.207 41.207 40.724 0.483 RESID 62 (F): H 8.193 8.193 7.590 0.603 RESID 63 (C): N 126.326 126.326 125.084 1.242 RESID 63 (C): HA 4.297 4.297 4.542 -0.245 RESID 63 (C): C 176.289 176.289 176.499 -0.210 RESID 63 (C): CA 61.098 61.098 59.003 2.095 RESID 63 (C): CB 29.621 29.621 27.759 1.863 RESID 63 (C): H 9.106 9.106 8.826 0.280 RESID 64 (E): N 124.601 124.601 129.714 -5.113 RESID 64 (E): HA 4.887 4.887 4.798 0.089 RESID 64 (E): C 177.682 177.682 176.754 0.928 RESID 64 (E): CA 58.619 58.619 57.562 1.056 RESID 64 (E): CB 30.567 30.567 29.753 0.813 RESID 64 (E): H 8.911 8.911 9.257 -0.346 RESID 65 (M): N 121.669 121.669 115.884 5.785 RESID 65 (M): HA 4.536 4.536 4.709 -0.173 RESID 65 (M): C 173.906 173.906 175.458 -1.552 RESID 65 (M): CA 56.157 56.157 55.589 0.568 RESID 65 (M): CB 33.770 33.770 35.596 -1.826 RESID 65 (M): H 9.972 9.972 7.859 2.113 RESID 66 (C): N 127.827 127.827 114.625 13.202 RESID 66 (C): HA 3.424 3.424 4.557 -1.133 RESID 66 (C): CA 57.581 57.581 56.604 0.977 RESID 66 (C): CB 29.900 29.900 28.852 1.048 RESID 66 (C): H 8.286 8.286 7.729 0.557 RESID 67 (P): HA 4.660 4.660 4.751 -0.091 RESID 67 (P): C 176.387 176.387 176.240 0.147 RESID 67 (P): CA 64.462 64.462 63.556 0.906 RESID 67 (P): CB 31.018 31.018 31.287 -0.269 RESID 68 (S): N 122.983 122.983 117.633 5.350 RESID 68 (S): HA 5.148 5.148 4.275 0.873 RESID 68 (S): C 173.421 173.421 173.427 -0.006 RESID 68 (S): CA 59.799 59.799 58.282 1.517 RESID 68 (S): CB 64.047 64.047 62.951 1.096 RESID 68 (S): H 8.864 8.864 7.667 1.197 RESID 69 (S): N 115.147 115.147 120.496 -5.349 RESID 69 (S): HA 4.443 4.443 4.719 -0.276 RESID 69 (S): C 171.436 171.436 173.007 -1.571 RESID 69 (S): CA 56.585 56.585 57.325 -0.741 RESID 69 (S): CB 63.959 63.959 64.734 -0.775 RESID 69 (S): H 7.874 7.874 7.945 -0.071 RESID 70 (F): N 112.477 112.477 118.383 -5.906 RESID 70 (F): HA 6.052 6.052 5.069 0.984 RESID 70 (F): C 176.905 176.905 175.409 1.496 RESID 70 (F): CA 57.026 57.026 56.688 0.338 RESID 70 (F): CB 45.774 45.774 43.496 2.278 RESID 70 (F): H 8.192 8.192 8.658 -0.466 RESID 71 (C): N 121.843 121.843 118.803 3.040 RESID 71 (C): HA 4.806 4.806 5.081 -0.275 RESID 71 (C): C 174.332 174.332 176.151 -1.819 RESID 71 (C): CA 58.618 58.618 56.828 1.790 RESID 71 (C): CB 30.249 30.249 30.135 0.114 RESID 71 (C): H 9.511 9.511 8.657 0.854 RESID 72 (K): N 118.091 118.091 120.111 -2.020 RESID 72 (K): HA 3.679 3.679 3.820 -0.141 RESID 72 (K): C 177.831 177.831 179.384 -1.553 RESID 72 (K): CA 60.445 60.445 60.082 0.363 RESID 72 (K): CB 32.277 32.277 32.141 0.136 RESID 72 (K): H 8.804 8.804 8.743 0.061 RESID 73 (Q): N 118.381 118.381 117.870 0.511 RESID 73 (Q): HA 4.078 4.078 4.050 0.028 RESID 73 (Q): C 177.491 177.491 178.012 -0.521 RESID 73 (Q): CA 57.894 57.894 58.398 -0.504 RESID 73 (Q): CB 28.754 28.754 28.613 0.140 RESID 73 (Q): H 8.139 8.139 7.953 0.186 RESID 74 (H): N 117.140 117.140 116.131 1.009 RESID 74 (H): HA 5.015 5.015 4.589 0.426 RESID 74 (H): C 174.206 174.206 176.175 -1.969 RESID 74 (H): CA 57.692 57.692 56.795 0.897 RESID 74 (H): CB 32.739 32.739 30.066 2.673 RESID 74 (H): H 7.628 7.628 7.524 0.104 RESID 75 (R): N 115.977 115.977 118.394 -2.417 RESID 75 (R): HA 3.699 3.699 4.289 -0.590 RESID 75 (R): C 176.493 176.493 175.790 0.703 RESID 75 (R): CA 57.925 57.925 57.598 0.327 RESID 75 (R): CB 30.179 30.179 30.500 -0.321 RESID 75 (R): H 7.415 7.415 7.970 -0.555 RESID 76 (E): N 123.649 123.649 121.553 2.096 RESID 76 (E): HA 3.955 3.955 4.132 -0.177 RESID 76 (E): C 177.401 177.401 177.211 0.190 RESID 76 (E): CA 58.208 58.208 57.595 0.613 RESID 76 (E): CB 28.668 28.668 29.435 -0.767 RESID 76 (E): H 8.094 8.094 7.435 0.659 RESID 77 (G): N 114.787 114.787 114.305 0.482 RESID 77 (G): C 174.193 174.193 174.970 -0.777 RESID 77 (G): CA 45.502 45.502 46.158 -0.656 RESID 77 (G): H 8.831 8.831 9.067 -0.236 RESID 78 (M): N 115.494 115.494 117.464 -1.970 RESID 78 (M): HA 4.608 4.608 4.637 -0.029 RESID 78 (M): C 175.808 175.808 174.833 0.975 RESID 78 (M): CA 53.865 53.865 54.937 -1.072 RESID 78 (M): CB 33.146 33.146 34.470 -1.324 RESID 78 (M): H 7.320 7.320 7.522 -0.202 RESID 79 (L): N 116.112 116.112 119.967 -3.855 RESID 79 (L): HA 5.083 5.083 4.686 0.397 RESID 79 (L): C 175.580 175.580 174.664 0.916 RESID 79 (L): CA 52.710 52.710 53.913 -1.203 RESID 79 (L): CB 46.268 46.268 45.412 0.856 RESID 79 (L): H 6.783 6.783 7.851 -1.068 RESID 80 (F): N 121.484 121.484 120.725 0.759 RESID 80 (F): HA 4.773 4.773 4.931 -0.158 RESID 80 (F): C 174.354 174.354 173.635 0.719 RESID 80 (F): CA 56.225 56.225 55.628 0.597 RESID 80 (F): CB 42.377 42.377 41.179 1.198 RESID 80 (F): H 9.296 9.296 8.172 1.124 RESID 81 (I): N 123.854 123.854 120.788 3.066 RESID 81 (I): HA 4.088 4.088 4.350 -0.262 RESID 81 (I): C 176.829 176.829 176.323 0.506 RESID 81 (I): CA 60.636 60.636 60.684 -0.048 RESID 81 (I): CB 37.486 37.486 37.508 -0.022 RESID 81 (I): H 8.798 8.798 8.474 0.324 RESID 82 (S): N 124.730 124.730 122.599 2.131 RESID 82 (S): HA 4.530 4.530 4.576 -0.046 RESID 82 (S): C 177.460 177.460 175.532 1.928 RESID 82 (S): CA 58.180 58.180 58.704 -0.524 RESID 82 (S): CB 64.054 64.054 63.948 0.106 RESID 82 (S): H 8.898 8.898 9.048 -0.150 RESID 83 (K): N 129.518 129.518 128.358 1.160 RESID 83 (K): HA 4.198 4.198 4.201 -0.003 RESID 83 (K): C 177.173 177.173 177.142 0.031 RESID 83 (K): CA 57.848 57.848 58.765 -0.917 RESID 83 (K): CB 32.376 32.376 32.428 -0.052 RESID 83 (K): H 9.269 9.269 8.922 0.347 RESID 84 (L): N 120.539 120.539 119.962 0.577 RESID 84 (L): HA 4.284 4.284 4.249 0.035 RESID 84 (L): C 178.443 178.443 178.555 -0.112 RESID 84 (L): CA 56.827 56.827 56.992 -0.165 RESID 84 (L): CB 41.901 41.901 42.548 -0.647 RESID 84 (L): H 8.364 8.364 7.733 0.631 RESID 85 (D): N 114.333 114.333 115.512 -1.179 RESID 85 (D): HA 4.737 4.737 4.766 -0.029 RESID 85 (D): C 177.413 177.413 177.544 -0.131 RESID 85 (D): CA 53.056 53.056 54.693 -1.637 RESID 85 (D): CB 42.065 42.065 42.462 -0.397 RESID 85 (D): H 7.326 7.326 8.302 -0.976 RESID 86 (G): N 108.607 108.607 108.440 0.167 RESID 86 (G): C 174.036 174.036 173.790 0.246 RESID 86 (G): CA 46.037 46.037 45.616 0.421 RESID 86 (G): H 7.901 7.901 8.067 -0.166 RESID 87 (R): N 120.598 120.598 119.473 1.125 RESID 87 (R): HA 4.345 4.345 4.594 -0.249 RESID 87 (R): C 175.968 175.968 176.588 -0.620 RESID 87 (R): CA 56.810 56.810 55.107 1.703 RESID 87 (R): CB 31.934 31.934 31.472 0.462 RESID 87 (R): H 7.948 7.948 7.720 0.228 RESID 88 (L): N 126.752 126.752 124.932 1.820 RESID 88 (L): HA 4.576 4.576 4.557 0.019 RESID 88 (L): C 176.060 176.060 176.098 -0.038 RESID 88 (L): CA 55.558 55.558 55.705 -0.147 RESID 88 (L): CB 42.815 42.815 41.629 1.186 RESID 88 (L): H 8.968 8.968 9.233 -0.265 RESID 89 (S): N 118.859 118.859 119.725 -0.866 RESID 89 (S): HA 6.146 6.146 5.149 0.997 RESID 89 (S): C 174.338 174.338 173.449 0.889 RESID 89 (S): CA 56.311 56.311 56.360 -0.049 RESID 89 (S): CB 67.072 67.072 65.767 1.305 RESID 89 (S): H 9.083 9.083 8.973 0.110 RESID 90 (C): N 128.907 128.907 124.141 4.766 RESID 90 (C): HA 5.815 5.815 5.381 0.434 RESID 90 (C): C 176.386 176.386 177.005 -0.619 RESID 90 (C): CA 58.908 58.908 55.802 3.106 RESID 90 (C): CB 29.444 29.444 30.308 -0.864 RESID 90 (C): H 10.389 10.389 8.233 2.156 RESID 91 (T): N 108.692 108.692 111.133 -2.441 RESID 91 (T): HA 4.398 4.398 4.308 0.090 RESID 91 (T): C 175.912 175.912 175.560 0.352 RESID 91 (T): CA 63.576 63.576 63.955 -0.379 RESID 91 (T): CB 69.172 69.172 68.545 0.627 RESID 91 (T): H 8.435 8.435 8.452 -0.017 RESID 92 (E): N 123.418 123.418 120.099 3.319 RESID 92 (E): HA 4.280 4.280 4.300 -0.020 RESID 92 (E): C 175.937 175.937 176.617 -0.680 RESID 92 (E): CA 56.582 56.582 56.559 0.023 RESID 92 (E): CB 28.887 28.887 29.648 -0.761 RESID 92 (E): H 8.626 8.626 7.530 1.096 RESID 93 (H): N 117.178 117.178 117.523 -0.345 RESID 93 (H): HA 4.789 4.789 4.931 -0.142 RESID 93 (H): C 174.016 174.016 173.745 0.271 RESID 93 (H): CA 54.275 54.275 54.679 -0.404 RESID 93 (H): CB 29.373 29.373 29.205 0.168 RESID 93 (H): H 7.244 7.244 7.556 -0.312 N HA C CA CB H RESID 3 (M): 4.140 -0.268 0.545 0.351 -0.473 0.589 RESID 4 (E): 3.877 -0.117 0.540 -0.275 0.543 -0.237 RESID 5 (R): 2.055 -0.262 0.643 1.282 -0.127 0.542 RESID 6 (E): -0.372 0.148 -0.943 0.441 -0.370 -0.024 RESID 7 (D): -3.527 -0.184 0.311 -0.498 1.400 -0.320 RESID 8 (E): -2.854 -0.298 -0.782 -0.848 -0.232 -0.364 RESID 9 (C): -0.511 -0.570 2.622 -0.240 4.950 -0.568 RESID 10 (F): 3.598 0.588 0.154 -4.726 -1.337 0.559 RESID 11 (S): -0.660 0.095 0.766 0.882 0.292 0.502 RESID 12 (C): 0.750 0.354 0.962 -0.529 2.524 0.628 RESID 13 (G): 5.403 ----- -0.380 0.895 ----- -0.176 RESID 14 (D): 2.164 0.397 1.602 -0.171 -1.593 0.670 RESID 15 (A): 1.057 0.162 0.503 -0.450 -1.449 0.088 RESID 16 (G): 0.374 ----- -0.871 0.229 ----- 0.035 RESID 17 (Q): 1.996 -0.093 0.399 -0.004 -0.411 0.418 RESID 18 (L): 0.949 -0.475 0.891 0.383 0.278 0.235 RESID 19 (V): -1.992 0.094 1.111 0.121 -1.116 0.576 RESID 20 (S): -4.430 0.324 0.439 -0.134 0.190 0.204 RESID 21 (C): 1.268 -0.195 ----- 1.539 3.336 -0.111 RESID 22 (K): -0.107 0.144 1.683 ----- ----- -0.310 RESID 23 (K): 8.561 -0.376 ----- 2.201 -0.250 1.470 RESID 24 (P): ----- -0.105 0.347 0.153 -0.297 ----- RESID 25 (G): 2.572 ----- -0.096 0.509 ----- 0.111 RESID 26 (C): 2.933 0.033 ----- 1.253 5.235 0.248 RESID 27 (P): ----- -0.237 -0.094 0.484 0.762 ----- RESID 28 (K): 1.325 -0.236 1.270 -0.918 -0.838 0.934 RESID 29 (V): -5.301 0.876 1.438 -0.997 0.191 0.290 RESID 30 (Y): -5.443 1.147 2.859 0.807 2.957 0.067 RESID 31 (H): 2.408 -0.288 1.394 2.964 -0.040 0.860 RESID 32 (A): 1.681 -0.038 2.158 0.473 -1.583 0.925 RESID 33 (D): -3.728 0.146 0.425 -0.826 -0.442 0.237 RESID 34 (C): 3.856 -0.164 -0.425 4.123 2.417 -1.144 RESID 35 (L): -1.666 -0.016 0.142 -0.912 0.871 -0.502 RESID 36 (N): 1.767 0.007 0.211 -0.161 1.330 0.041 RESID 37 (L): -1.770 0.040 0.218 -0.890 3.116 -0.718 RESID 38 (T): -3.847 0.100 -0.334 -1.849 0.053 0.488 RESID 39 (K): -2.063 -0.067 0.400 -0.425 0.828 -0.495 RESID 40 (R): -2.192 -0.233 ----- 0.263 0.371 -0.025 RESID 41 (P): ----- -0.437 0.497 0.438 -0.070 ----- RESID 42 (A): 2.026 -0.116 0.562 0.186 -0.366 0.243 RESID 43 (G): -4.112 ----- 0.187 0.814 ----- 0.061 RESID 44 (K): -1.291 -0.296 ----- 0.395 -0.814 0.104 RESID 45 (W): -3.381 -0.444 ----- 2.832 -2.206 -1.176 RESID 46 (E): -2.424 0.346 ----- -0.775 ----- -0.527 RESID 47 (C): 7.982 0.823 ----- ----- ----- 1.830 RESID 48 (P): ----- 0.526 0.207 -0.181 0.107 ----- RESID 49 (W): 4.387 0.793 3.722 -1.699 3.024 0.769 RESID 50 (H): -1.323 -0.067 0.140 0.902 -1.818 -0.387 RESID 51 (Q): -0.307 -0.367 -1.925 0.583 -0.192 -0.340 RESID 52 (C): -2.744 -0.558 1.500 -1.024 3.512 0.227 RESID 53 (D): 5.558 -0.290 0.375 0.839 0.175 0.186 RESID 54 (V): -0.131 -0.185 0.428 0.380 0.442 0.823 RESID 55 (C): 0.445 0.113 0.612 0.153 4.345 -0.600 RESID 56 (G): 3.056 ----- -0.284 0.833 ----- -0.106 RESID 57 (K): 1.682 0.090 -0.938 0.953 -0.232 0.844 RESID 58 (E): 0.905 -0.160 0.450 0.837 -0.409 -0.096 RESID 59 (A): -1.699 -1.103 -0.587 0.396 -0.676 -0.943 RESID 60 (A): -2.903 0.004 -0.681 -0.776 3.090 0.045 RESID 61 (S): 0.206 0.605 -0.584 1.321 1.610 -0.232 RESID 62 (F): 3.360 -0.166 -0.871 2.045 0.483 0.603 RESID 63 (C): 1.242 -0.245 -0.210 2.095 1.863 0.280 RESID 64 (E): -5.113 0.089 0.928 1.056 0.813 -0.346 RESID 65 (M): 5.785 -0.173 -1.552 0.568 -1.826 2.113 RESID 66 (C): 13.202 -1.133 ----- 0.977 1.048 0.557 RESID 67 (P): ----- -0.091 0.147 0.906 -0.269 ----- RESID 68 (S): 5.350 0.873 -0.006 1.517 1.096 1.197 RESID 69 (S): -5.349 -0.276 -1.571 -0.741 -0.775 -0.071 RESID 70 (F): -5.906 0.984 1.496 0.338 2.278 -0.466 RESID 71 (C): 3.040 -0.275 -1.819 1.790 0.114 0.854 RESID 72 (K): -2.020 -0.141 -1.553 0.363 0.136 0.061 RESID 73 (Q): 0.511 0.028 -0.521 -0.504 0.140 0.186 RESID 74 (H): 1.009 0.426 -1.969 0.897 2.673 0.104 RESID 75 (R): -2.417 -0.590 0.703 0.327 -0.321 -0.555 RESID 76 (E): 2.096 -0.177 0.190 0.613 -0.767 0.659 RESID 77 (G): 0.482 ----- -0.777 -0.656 ----- -0.236 RESID 78 (M): -1.970 -0.029 0.975 -1.072 -1.324 -0.202 RESID 79 (L): -3.855 0.397 0.916 -1.203 0.856 -1.068 RESID 80 (F): 0.759 -0.158 0.719 0.597 1.198 1.124 RESID 81 (I): 3.066 -0.262 0.506 -0.048 -0.022 0.324 RESID 82 (S): 2.131 -0.046 1.928 -0.524 0.106 -0.150 RESID 83 (K): 1.160 -0.003 0.031 -0.917 -0.052 0.347 RESID 84 (L): 0.577 0.035 -0.112 -0.165 -0.647 0.631 RESID 85 (D): -1.179 -0.029 -0.131 -1.637 -0.397 -0.976 RESID 86 (G): 0.167 ----- 0.246 0.421 ----- -0.166 RESID 87 (R): 1.125 -0.249 -0.620 1.703 0.462 0.228 RESID 88 (L): 1.820 0.019 -0.038 -0.147 1.186 -0.265 RESID 89 (S): -0.866 0.997 0.889 -0.049 1.305 0.110 RESID 90 (C): 4.766 0.434 -0.619 3.106 -0.864 2.156 RESID 91 (T): -2.441 0.090 0.352 -0.379 0.627 -0.017 RESID 92 (E): 3.319 -0.020 -0.680 0.023 -0.761 1.096 RESID 93 (H): -0.345 -0.142 0.271 -0.404 0.168 -0.312 DATA CS_STAT_INFO N RMS: 3.408 ppm Count: 87 Average Difference: -0.534 +/- 3.385 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 99 Average Difference: -0.044 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 83 Average Difference: -0.271 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 90 Average Difference: -0.245 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.603 ppm Count: 82 Average Difference: -0.498 +/- 1.533 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 87 Average Difference: -0.159 +/- 0.650 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 123.529 0.974 RESID 2 (A): HA 4.337 4.337 4.393 -0.056 RESID 2 (A): C 177.688 177.688 175.631 2.057 RESID 2 (A): CA 52.598 52.598 52.603 -0.005 RESID 2 (A): CB 19.375 19.375 18.267 1.108 RESID 2 (A): H 8.639 8.639 8.509 0.130 RESID 3 (M): N 120.183 120.183 119.316 0.867 RESID 3 (M): HA 4.402 4.402 4.723 -0.321 RESID 3 (M): C 176.072 176.072 174.658 1.414 RESID 3 (M): CA 55.636 55.636 54.852 0.784 RESID 3 (M): CB 32.936 32.936 34.174 -1.238 RESID 3 (M): H 8.483 8.483 8.301 0.182 RESID 4 (E): N 123.573 123.573 121.064 2.509 RESID 4 (E): HA 4.255 4.255 4.464 -0.209 RESID 4 (E): C 175.719 175.719 175.442 0.277 RESID 4 (E): CA 56.516 56.516 55.332 1.184 RESID 4 (E): CB 30.209 30.209 30.484 -0.275 RESID 4 (E): H 8.417 8.417 8.265 0.152 RESID 5 (R): N 121.879 121.879 126.439 -4.560 RESID 5 (R): HA 4.327 4.327 4.090 0.237 RESID 5 (R): C 175.991 175.991 175.720 0.271 RESID 5 (R): CA 55.879 55.879 56.703 -0.824 RESID 5 (R): CB 31.336 31.336 30.844 0.492 RESID 5 (R): H 8.099 8.099 8.587 -0.488 RESID 6 (E): N 124.508 124.508 124.429 0.079 RESID 6 (E): HA 4.245 4.245 4.268 -0.023 RESID 6 (E): C 174.941 174.941 175.777 -0.836 RESID 6 (E): CA 56.775 56.775 56.397 0.378 RESID 6 (E): CB 30.421 30.421 30.796 -0.375 RESID 6 (E): H 8.560 8.560 8.468 0.092 RESID 7 (D): N 117.067 117.067 122.214 -5.147 RESID 7 (D): HA 4.520 4.520 4.742 -0.223 RESID 7 (D): C 174.744 174.744 174.843 -0.099 RESID 7 (D): CA 53.697 53.697 54.203 -0.506 RESID 7 (D): CB 42.222 42.222 40.996 1.226 RESID 7 (D): H 8.237 8.237 8.443 -0.206 RESID 8 (E): N 116.268 116.268 119.011 -2.743 RESID 8 (E): HA 4.083 4.083 4.371 -0.288 RESID 8 (E): C 173.257 173.257 174.060 -0.803 RESID 8 (E): CA 54.382 54.382 55.209 -0.827 RESID 8 (E): CB 32.438 32.438 32.516 -0.078 RESID 8 (E): H 7.005 7.005 7.419 -0.414 RESID 9 (C): N 124.211 124.211 125.422 -1.211 RESID 9 (C): HA 4.157 4.157 4.712 -0.555 RESID 9 (C): C 178.384 178.384 175.917 2.467 RESID 9 (C): CA 57.640 57.640 57.961 -0.321 RESID 9 (C): CB 31.396 31.396 26.600 4.796 RESID 9 (C): H 8.220 8.220 8.794 -0.574 RESID 10 (F): N 131.759 131.759 128.484 3.275 RESID 10 (F): HA 4.695 4.695 4.192 0.503 RESID 10 (F): C 176.194 176.194 175.642 0.552 RESID 10 (F): CA 55.935 55.935 60.558 -4.623 RESID 10 (F): CB 38.279 38.279 39.512 -1.233 RESID 10 (F): H 8.765 8.765 8.108 0.657 RESID 11 (S): N 114.027 114.027 114.262 -0.235 RESID 11 (S): HA 4.331 4.331 4.199 0.132 RESID 11 (S): C 175.836 175.836 174.448 1.388 RESID 11 (S): CA 61.956 61.956 60.649 1.307 RESID 11 (S): CB 63.774 63.774 63.777 -0.003 RESID 11 (S): H 8.686 8.686 8.207 0.479 RESID 12 (C): N 118.224 118.224 116.878 1.346 RESID 12 (C): HA 5.121 5.121 4.794 0.327 RESID 12 (C): C 176.817 176.817 175.797 1.020 RESID 12 (C): CA 58.693 58.693 59.029 -0.336 RESID 12 (C): CB 32.837 32.837 30.605 2.232 RESID 12 (C): H 8.195 8.195 7.511 0.684 RESID 13 (G): N 114.509 114.509 109.270 5.239 RESID 13 (G): C 173.093 173.093 173.518 -0.425 RESID 13 (G): CA 46.346 46.346 45.574 0.772 RESID 13 (G): H 8.385 8.385 8.539 -0.154 RESID 14 (D): N 122.123 122.123 120.041 2.082 RESID 14 (D): HA 5.294 5.294 4.840 0.454 RESID 14 (D): C 176.111 176.111 174.802 1.309 RESID 14 (D): CA 53.304 53.304 53.437 -0.133 RESID 14 (D): CB 43.175 43.175 43.438 -0.264 RESID 14 (D): H 8.512 8.512 7.776 0.736 RESID 15 (A): N 123.765 123.765 122.181 1.584 RESID 15 (A): HA 4.679 4.679 4.720 -0.041 RESID 15 (A): C 177.375 177.375 176.589 0.786 RESID 15 (A): CA 51.216 51.216 50.780 0.436 RESID 15 (A): CB 19.842 19.842 20.823 -0.981 RESID 15 (A): H 8.538 8.538 8.385 0.153 RESID 16 (G): N 108.898 108.898 110.412 -1.514 RESID 16 (G): C 172.132 172.132 173.604 -1.472 RESID 16 (G): CA 45.320 45.320 46.115 -0.795 RESID 16 (G): H 8.304 8.304 8.033 0.271 RESID 17 (Q): N 125.473 125.473 123.820 1.653 RESID 17 (Q): HA 4.359 4.359 4.435 -0.076 RESID 17 (Q): C 175.263 175.263 174.955 0.308 RESID 17 (Q): CA 55.779 55.779 55.345 0.434 RESID 17 (Q): CB 27.927 27.927 27.970 -0.043 RESID 17 (Q): H 8.887 8.887 8.527 0.360 RESID 18 (L): N 127.246 127.246 125.680 1.566 RESID 18 (L): HA 4.714 4.714 5.068 -0.354 RESID 18 (L): C 177.078 177.078 175.662 1.416 RESID 18 (L): CA 53.755 53.755 53.712 0.044 RESID 18 (L): CB 44.191 44.191 43.541 0.650 RESID 18 (L): H 8.322 8.322 8.105 0.217 RESID 19 (V): N 121.280 121.280 122.197 -0.917 RESID 19 (V): HA 4.547 4.547 4.387 0.160 RESID 19 (V): C 175.238 175.238 174.384 0.854 RESID 19 (V): CA 59.975 59.975 60.237 -0.262 RESID 19 (V): CB 33.809 33.809 33.557 0.251 RESID 19 (V): H 9.789 9.789 8.961 0.828 RESID 20 (S): N 118.562 118.562 122.922 -4.360 RESID 20 (S): HA 5.062 5.062 4.717 0.345 RESID 20 (S): C 174.439 174.439 173.861 0.578 RESID 20 (S): CA 57.132 57.132 57.594 -0.462 RESID 20 (S): CB 64.811 64.811 64.685 0.126 RESID 20 (S): H 8.638 8.638 8.401 0.237 RESID 21 (C): N 125.432 125.432 123.537 1.895 RESID 21 (C): HA 4.311 4.311 4.740 -0.429 RESID 21 (C): CA 61.656 61.656 59.014 2.642 RESID 21 (C): CB 31.029 31.029 28.032 2.998 RESID 21 (C): H 8.132 8.132 8.461 -0.329 RESID 22 (K): N 125.587 125.587 123.524 2.063 RESID 22 (K): HA 4.648 4.648 4.538 0.110 RESID 22 (K): C 177.460 177.460 176.213 1.247 RESID 22 (K): H 8.294 8.294 9.066 -0.772 RESID 23 (K): N 130.703 130.703 121.515 9.188 RESID 23 (K): HA 4.385 4.385 4.731 -0.346 RESID 23 (K): CA 55.222 55.222 52.779 2.443 RESID 23 (K): CB 33.949 33.949 34.703 -0.754 RESID 23 (K): H 9.496 9.496 7.778 1.718 RESID 24 (P): HA 4.198 4.198 4.225 -0.027 RESID 24 (P): C 177.835 177.835 177.781 0.054 RESID 24 (P): CA 64.454 64.454 63.368 1.086 RESID 24 (P): CB 31.420 31.420 31.731 -0.311 RESID 25 (G): N 114.246 114.246 111.686 2.560 RESID 25 (G): C 173.630 173.630 173.926 -0.296 RESID 25 (G): CA 45.200 45.200 44.825 0.376 RESID 25 (G): H 8.823 8.823 8.624 0.199 RESID 26 (C): N 126.002 126.002 120.612 5.390 RESID 26 (C): HA 5.014 5.014 5.048 -0.034 RESID 26 (C): CA 56.747 56.747 56.232 0.515 RESID 26 (C): CB 32.711 32.711 28.506 4.205 RESID 26 (C): H 8.076 8.076 7.875 0.201 RESID 27 (P): HA 4.802 4.802 4.877 -0.075 RESID 27 (P): C 175.970 175.970 175.258 0.712 RESID 27 (P): CA 63.334 63.334 62.551 0.783 RESID 27 (P): CB 32.920 32.920 31.616 1.304 RESID 28 (K): N 121.413 121.413 119.417 1.996 RESID 28 (K): HA 3.889 3.889 4.329 -0.440 RESID 28 (K): C 175.961 175.961 174.529 1.432 RESID 28 (K): CA 55.327 55.327 55.341 -0.014 RESID 28 (K): CB 32.132 32.132 34.572 -2.440 RESID 28 (K): H 8.353 8.353 7.448 0.905 RESID 29 (V): N 115.183 115.183 119.051 -3.868 RESID 29 (V): HA 5.286 5.286 4.313 0.973 RESID 29 (V): C 174.480 174.480 173.186 1.294 RESID 29 (V): CA 58.616 58.616 60.313 -1.697 RESID 29 (V): CB 35.526 35.526 35.731 -0.205 RESID 29 (V): H 8.346 8.346 8.105 0.241 RESID 30 (Y): N 114.639 114.639 120.118 -5.479 RESID 30 (Y): HA 5.821 5.821 4.758 1.063 RESID 30 (Y): C 177.221 177.221 174.324 2.897 RESID 30 (Y): CA 56.989 56.989 56.224 0.765 RESID 30 (Y): CB 45.110 45.110 42.461 2.649 RESID 30 (Y): H 8.792 8.792 8.371 0.421 RESID 31 (H): N 121.470 121.470 118.866 2.604 RESID 31 (H): HA 4.890 4.890 5.180 -0.290 RESID 31 (H): C 177.595 177.595 176.206 1.389 RESID 31 (H): CA 58.141 58.141 55.112 3.029 RESID 31 (H): CB 30.737 30.737 31.051 -0.314 RESID 31 (H): H 9.164 9.164 8.248 0.916 RESID 32 (A): N 129.786 129.786 127.181 2.605 RESID 32 (A): HA 3.829 3.829 3.895 -0.066 RESID 32 (A): C 180.494 180.494 178.064 2.430 RESID 32 (A): CA 56.044 56.044 55.633 0.411 RESID 32 (A): CB 17.179 17.179 18.928 -1.749 RESID 32 (A): H 9.768 9.768 8.638 1.130 RESID 33 (D): N 114.332 114.332 118.225 -3.893 RESID 33 (D): HA 4.521 4.521 4.332 0.189 RESID 33 (D): C 179.006 179.006 178.477 0.529 RESID 33 (D): CA 56.541 56.541 57.787 -1.246 RESID 33 (D): CB 40.316 40.316 40.757 -0.441 RESID 33 (D): H 8.832 8.832 8.653 0.179 RESID 34 (C): N 119.035 119.035 114.473 4.562 RESID 34 (C): HA 4.224 4.224 4.426 -0.202 RESID 34 (C): C 175.978 175.978 176.259 -0.281 RESID 34 (C): CA 63.491 63.491 58.889 4.602 RESID 34 (C): CB 28.925 28.925 26.336 2.589 RESID 34 (C): H 7.364 7.364 8.485 -1.121 RESID 35 (L): N 118.363 118.363 120.115 -1.752 RESID 35 (L): HA 4.404 4.404 4.349 0.055 RESID 35 (L): C 176.327 176.327 176.203 0.124 RESID 35 (L): CA 53.966 53.966 54.738 -0.772 RESID 35 (L): CB 42.982 42.982 42.147 0.835 RESID 35 (L): H 7.135 7.135 7.487 -0.352 RESID 36 (N): N 116.501 116.501 114.237 2.264 RESID 36 (N): HA 4.461 4.461 4.425 0.036 RESID 36 (N): C 175.075 175.075 174.586 0.489 RESID 36 (N): CA 54.055 54.055 54.147 -0.092 RESID 36 (N): CB 37.552 37.552 36.098 1.454 RESID 36 (N): H 7.974 7.974 7.825 0.149 RESID 37 (L): N 119.139 119.139 119.978 -0.839 RESID 37 (L): HA 4.472 4.472 4.279 0.193 RESID 37 (L): C 178.114 178.114 176.858 1.256 RESID 37 (L): CA 54.421 54.421 55.433 -1.012 RESID 37 (L): CB 42.937 42.937 40.096 2.841 RESID 37 (L): H 7.953 7.953 8.253 -0.300 RESID 38 (T): N 113.698 113.698 118.010 -4.312 RESID 38 (T): HA 4.224 4.224 4.181 0.043 RESID 38 (T): C 174.325 174.325 174.807 -0.482 RESID 38 (T): CA 62.608 62.608 63.849 -1.241 RESID 38 (T): CB 69.163 69.163 69.180 -0.017 RESID 38 (T): H 8.465 8.465 8.022 0.443 RESID 39 (K): N 120.070 120.070 122.138 -2.068 RESID 39 (K): HA 4.383 4.383 4.318 0.065 RESID 39 (K): C 175.570 175.570 175.500 0.070 RESID 39 (K): CA 54.864 54.864 55.481 -0.617 RESID 39 (K): CB 34.079 34.079 33.873 0.206 RESID 39 (K): H 7.595 7.595 7.894 -0.299 RESID 40 (R): N 123.383 123.383 125.730 -2.347 RESID 40 (R): HA 4.163 4.163 4.385 -0.222 RESID 40 (R): CA 54.474 54.474 54.517 -0.043 RESID 40 (R): CB 29.745 29.745 29.916 -0.171 RESID 40 (R): H 8.372 8.372 8.417 -0.045 RESID 41 (P): HA 4.081 4.081 4.453 -0.372 RESID 41 (P): C 176.215 176.215 175.593 0.622 RESID 41 (P): CA 63.151 63.151 62.661 0.490 RESID 41 (P): CB 32.154 32.154 32.073 0.081 RESID 42 (A): N 126.233 126.233 125.062 1.171 RESID 42 (A): HA 4.447 4.447 4.538 -0.091 RESID 42 (A): C 177.947 177.947 177.228 0.719 RESID 42 (A): CA 51.741 51.741 51.436 0.305 RESID 42 (A): CB 20.295 20.295 20.988 -0.693 RESID 42 (A): H 8.368 8.368 8.069 0.299 RESID 43 (G): N 108.071 108.071 110.961 -2.890 RESID 43 (G): C 174.630 174.630 173.827 0.803 RESID 43 (G): CA 45.871 45.871 45.227 0.644 RESID 43 (G): H 8.499 8.499 8.379 0.120 RESID 44 (K): N 123.859 123.859 125.343 -1.484 RESID 44 (K): HA 4.325 4.325 4.465 -0.140 RESID 44 (K): CA 56.012 56.012 55.569 0.444 RESID 44 (K): CB 31.307 31.307 32.941 -1.634 RESID 44 (K): H 8.485 8.485 8.412 0.073 RESID 45 (W): N 124.364 124.364 128.828 -4.464 RESID 45 (W): HA 4.317 4.317 4.869 -0.552 RESID 45 (W): CA 58.972 58.972 56.275 2.697 RESID 45 (W): CB 29.468 29.468 31.638 -2.170 RESID 45 (W): H 7.419 7.419 8.529 -1.110 RESID 46 (E): N 124.890 124.890 127.994 -3.104 RESID 46 (E): HA 4.623 4.623 4.381 0.242 RESID 46 (E): CA 53.864 53.864 54.504 -0.640 RESID 46 (E): H 7.623 7.623 8.308 -0.685 RESID 47 (C): N 130.384 130.384 122.695 7.689 RESID 47 (C): HA 4.623 4.623 3.469 1.154 RESID 47 (C): H 9.574 9.574 7.801 1.773 RESID 48 (P): HA 4.704 4.704 4.241 0.463 RESID 48 (P): C 177.973 177.973 177.597 0.376 RESID 48 (P): CA 64.380 64.380 64.370 0.010 RESID 48 (P): CB 31.545 31.545 31.492 0.052 RESID 49 (W): N 124.314 124.314 119.902 4.412 RESID 49 (W): HA 5.248 5.248 4.491 0.757 RESID 49 (W): C 179.054 179.054 175.003 4.051 RESID 49 (W): CA 56.304 56.304 57.529 -1.225 RESID 49 (W): CB 31.375 31.375 28.191 3.184 RESID 49 (W): H 8.504 8.504 7.804 0.700 RESID 50 (H): N 110.531 110.531 112.895 -2.364 RESID 50 (H): HA 4.479 4.479 4.407 0.072 RESID 50 (H): C 175.070 175.070 174.644 0.426 RESID 50 (H): CA 56.068 56.068 54.849 1.219 RESID 50 (H): CB 28.267 28.267 30.290 -2.023 RESID 50 (H): H 7.178 7.178 7.450 -0.272 RESID 51 (Q): N 118.176 118.176 118.497 -0.321 RESID 51 (Q): HA 4.638 4.638 5.013 -0.375 RESID 51 (Q): C 172.785 172.785 174.915 -2.130 RESID 51 (Q): CA 54.266 54.266 53.678 0.588 RESID 51 (Q): CB 30.779 30.779 31.153 -0.374 RESID 51 (Q): H 7.243 7.243 7.601 -0.358 RESID 52 (C): N 123.532 123.532 126.051 -2.519 RESID 52 (C): HA 4.049 4.049 4.506 -0.457 RESID 52 (C): C 177.807 177.807 176.275 1.532 RESID 52 (C): CA 58.257 58.257 59.512 -1.255 RESID 52 (C): CB 31.165 31.165 27.503 3.662 RESID 52 (C): H 9.344 9.344 9.204 0.140 RESID 53 (D): N 134.328 134.328 128.646 5.682 RESID 53 (D): HA 4.190 4.190 4.468 -0.278 RESID 53 (D): C 176.732 176.732 176.382 0.350 RESID 53 (D): CA 57.384 57.384 56.277 1.107 RESID 53 (D): CB 41.122 41.122 40.806 0.316 RESID 53 (D): H 9.185 9.185 8.905 0.280 RESID 54 (V): N 119.653 119.653 119.483 0.170 RESID 54 (V): HA 3.877 3.877 4.031 -0.154 RESID 54 (V): C 177.243 177.243 176.888 0.355 RESID 54 (V): CA 65.092 65.092 64.437 0.655 RESID 54 (V): CB 33.012 33.012 32.585 0.427 RESID 54 (V): H 8.796 8.796 7.934 0.862 RESID 55 (C): N 115.992 115.992 114.223 1.769 RESID 55 (C): HA 5.112 5.112 5.024 0.088 RESID 55 (C): C 176.818 176.818 176.189 0.629 RESID 55 (C): CA 58.337 58.337 57.522 0.815 RESID 55 (C): CB 34.324 34.324 30.256 4.069 RESID 55 (C): H 7.604 7.604 7.979 -0.375 RESID 56 (G): N 114.227 114.227 110.823 3.404 RESID 56 (G): C 173.824 173.824 174.511 -0.687 RESID 56 (G): CA 46.409 46.409 45.826 0.583 RESID 56 (G): H 8.548 8.548 8.561 -0.013 RESID 57 (K): N 122.126 122.126 120.596 1.530 RESID 57 (K): HA 4.412 4.412 4.375 0.037 RESID 57 (K): C 175.055 175.055 176.022 -0.967 RESID 57 (K): CA 56.717 56.717 55.851 0.866 RESID 57 (K): CB 33.143 33.143 33.512 -0.369 RESID 57 (K): H 8.314 8.314 7.504 0.810 RESID 58 (E): N 120.782 120.782 118.352 2.430 RESID 58 (E): HA 4.153 4.153 4.517 -0.364 RESID 58 (E): C 176.662 176.662 176.077 0.585 RESID 58 (E): CA 57.913 57.913 56.783 1.129 RESID 58 (E): CB 29.825 29.825 29.953 -0.128 RESID 58 (E): H 8.502 8.502 8.520 -0.018 RESID 59 (A): N 127.052 127.052 126.121 0.931 RESID 59 (A): HA 3.402 3.402 4.563 -1.161 RESID 59 (A): C 175.529 175.529 176.123 -0.594 RESID 59 (A): CA 52.238 52.238 51.294 0.944 RESID 59 (A): CB 19.006 19.006 19.948 -0.942 RESID 59 (A): H 7.812 7.812 8.653 -0.841 RESID 60 (A): N 122.703 122.703 124.967 -2.264 RESID 60 (A): HA 4.473 4.473 4.389 0.084 RESID 60 (A): C 176.087 176.087 176.838 -0.751 RESID 60 (A): CA 51.930 51.930 52.316 -0.386 RESID 60 (A): CB 23.146 23.146 20.604 2.542 RESID 60 (A): H 8.356 8.356 8.477 -0.121 RESID 61 (S): N 114.279 114.279 114.198 0.081 RESID 61 (S): HA 4.637 4.637 4.205 0.432 RESID 61 (S): C 171.865 171.865 172.776 -0.911 RESID 61 (S): CA 58.060 58.060 56.936 1.124 RESID 61 (S): CB 66.719 66.719 65.139 1.580 RESID 61 (S): H 7.427 7.427 7.692 -0.265 RESID 62 (F): N 123.075 123.075 120.612 2.463 RESID 62 (F): HA 4.342 4.342 4.530 -0.188 RESID 62 (F): C 174.547 174.547 175.217 -0.670 RESID 62 (F): CA 57.701 57.701 55.828 1.873 RESID 62 (F): CB 41.207 41.207 40.816 0.391 RESID 62 (F): H 8.193 8.193 7.718 0.475 RESID 63 (C): N 126.326 126.326 124.690 1.636 RESID 63 (C): HA 4.297 4.297 4.516 -0.219 RESID 63 (C): C 176.289 176.289 176.244 0.045 RESID 63 (C): CA 61.098 61.098 59.122 1.976 RESID 63 (C): CB 29.621 29.621 28.282 1.339 RESID 63 (C): H 9.106 9.106 8.777 0.329 RESID 64 (E): N 124.601 124.601 129.588 -4.987 RESID 64 (E): HA 4.887 4.887 4.824 0.063 RESID 64 (E): C 177.682 177.682 176.394 1.288 RESID 64 (E): CA 58.619 58.619 56.710 1.909 RESID 64 (E): CB 30.567 30.567 29.585 0.982 RESID 64 (E): H 8.911 8.911 9.158 -0.246 RESID 65 (M): N 121.669 121.669 115.950 5.719 RESID 65 (M): HA 4.536 4.536 4.899 -0.363 RESID 65 (M): C 173.906 173.906 175.048 -1.142 RESID 65 (M): CA 56.157 56.157 55.070 1.087 RESID 65 (M): CB 33.770 33.770 35.235 -1.465 RESID 65 (M): H 9.972 9.972 7.827 2.145 RESID 66 (C): N 127.827 127.827 114.718 13.109 RESID 66 (C): HA 3.424 3.424 4.861 -1.437 RESID 66 (C): CA 57.581 57.581 57.355 0.226 RESID 66 (C): CB 29.900 29.900 28.082 1.818 RESID 66 (C): H 8.286 8.286 7.825 0.461 RESID 67 (P): HA 4.660 4.660 4.334 0.326 RESID 67 (P): C 176.387 176.387 175.860 0.527 RESID 67 (P): CA 64.462 64.462 63.219 1.243 RESID 67 (P): CB 31.018 31.018 31.233 -0.215 RESID 68 (S): N 122.983 122.983 117.871 5.112 RESID 68 (S): HA 5.148 5.148 4.457 0.691 RESID 68 (S): C 173.421 173.421 173.396 0.025 RESID 68 (S): CA 59.799 59.799 57.915 1.884 RESID 68 (S): CB 64.047 64.047 63.390 0.657 RESID 68 (S): H 8.864 8.864 7.712 1.152 RESID 69 (S): N 115.147 115.147 120.844 -5.697 RESID 69 (S): HA 4.443 4.443 4.665 -0.222 RESID 69 (S): C 171.436 171.436 172.508 -1.072 RESID 69 (S): CA 56.585 56.585 56.777 -0.192 RESID 69 (S): CB 63.959 63.959 65.625 -1.666 RESID 69 (S): H 7.874 7.874 7.954 -0.080 RESID 70 (F): N 112.477 112.477 116.617 -4.140 RESID 70 (F): HA 6.052 6.052 5.063 0.989 RESID 70 (F): C 176.905 176.905 175.941 0.964 RESID 70 (F): CA 57.026 57.026 56.867 0.159 RESID 70 (F): CB 45.774 45.774 43.502 2.272 RESID 70 (F): H 8.192 8.192 8.598 -0.406 RESID 71 (C): N 121.843 121.843 119.277 2.566 RESID 71 (C): HA 4.806 4.806 5.017 -0.211 RESID 71 (C): C 174.332 174.332 176.056 -1.724 RESID 71 (C): CA 58.618 58.618 56.856 1.762 RESID 71 (C): CB 30.249 30.249 30.140 0.109 RESID 71 (C): H 9.511 9.511 8.685 0.826 RESID 72 (K): N 118.091 118.091 119.740 -1.649 RESID 72 (K): HA 3.679 3.679 3.876 -0.197 RESID 72 (K): C 177.831 177.831 179.250 -1.419 RESID 72 (K): CA 60.445 60.445 60.103 0.342 RESID 72 (K): CB 32.277 32.277 32.083 0.195 RESID 72 (K): H 8.804 8.804 8.699 0.105 RESID 73 (Q): N 118.381 118.381 117.366 1.015 RESID 73 (Q): HA 4.078 4.078 4.076 0.002 RESID 73 (Q): C 177.491 177.491 178.164 -0.673 RESID 73 (Q): CA 57.894 57.894 58.318 -0.424 RESID 73 (Q): CB 28.754 28.754 29.048 -0.294 RESID 73 (Q): H 8.139 8.139 7.731 0.408 RESID 74 (H): N 117.140 117.140 115.410 1.730 RESID 74 (H): HA 5.015 5.015 4.569 0.446 RESID 74 (H): C 174.206 174.206 175.631 -1.425 RESID 74 (H): CA 57.692 57.692 56.260 1.432 RESID 74 (H): CB 32.739 32.739 29.919 2.820 RESID 74 (H): H 7.628 7.628 7.420 0.208 RESID 75 (R): N 115.977 115.977 116.907 -0.930 RESID 75 (R): HA 3.699 3.699 4.212 -0.513 RESID 75 (R): C 176.493 176.493 175.776 0.717 RESID 75 (R): CA 57.925 57.925 57.271 0.654 RESID 75 (R): CB 30.179 30.179 31.099 -0.920 RESID 75 (R): H 7.415 7.415 7.613 -0.198 RESID 76 (E): N 123.649 123.649 121.649 2.000 RESID 76 (E): HA 3.955 3.955 4.152 -0.197 RESID 76 (E): C 177.401 177.401 177.205 0.196 RESID 76 (E): CA 58.208 58.208 57.465 0.743 RESID 76 (E): CB 28.668 28.668 29.497 -0.829 RESID 76 (E): H 8.094 8.094 7.390 0.704 RESID 77 (G): N 114.787 114.787 114.234 0.553 RESID 77 (G): C 174.193 174.193 175.162 -0.969 RESID 77 (G): CA 45.502 45.502 46.190 -0.688 RESID 77 (G): H 8.831 8.831 9.087 -0.256 RESID 78 (M): N 115.494 115.494 117.455 -1.961 RESID 78 (M): HA 4.608 4.608 4.612 -0.004 RESID 78 (M): C 175.808 175.808 174.834 0.974 RESID 78 (M): CA 53.865 53.865 54.747 -0.882 RESID 78 (M): CB 33.146 33.146 34.272 -1.126 RESID 78 (M): H 7.320 7.320 7.606 -0.286 RESID 79 (L): N 116.112 116.112 120.362 -4.250 RESID 79 (L): HA 5.083 5.083 4.632 0.451 RESID 79 (L): C 175.580 175.580 174.765 0.815 RESID 79 (L): CA 52.710 52.710 53.781 -1.071 RESID 79 (L): CB 46.268 46.268 44.965 1.303 RESID 79 (L): H 6.783 6.783 7.706 -0.923 RESID 80 (F): N 121.484 121.484 120.727 0.757 RESID 80 (F): HA 4.773 4.773 4.933 -0.160 RESID 80 (F): C 174.354 174.354 173.610 0.744 RESID 80 (F): CA 56.225 56.225 55.579 0.646 RESID 80 (F): CB 42.377 42.377 41.281 1.096 RESID 80 (F): H 9.296 9.296 8.155 1.141 RESID 81 (I): N 123.854 123.854 120.914 2.940 RESID 81 (I): HA 4.088 4.088 4.600 -0.512 RESID 81 (I): C 176.829 176.829 176.231 0.598 RESID 81 (I): CA 60.636 60.636 60.528 0.108 RESID 81 (I): CB 37.486 37.486 37.904 -0.418 RESID 81 (I): H 8.798 8.798 8.478 0.320 RESID 82 (S): N 124.730 124.730 122.066 2.664 RESID 82 (S): HA 4.530 4.530 4.681 -0.151 RESID 82 (S): C 177.460 177.460 175.150 2.310 RESID 82 (S): CA 58.180 58.180 57.767 0.413 RESID 82 (S): CB 64.054 64.054 64.121 -0.067 RESID 82 (S): H 8.898 8.898 9.181 -0.283 RESID 83 (K): N 129.518 129.518 128.207 1.311 RESID 83 (K): HA 4.198 4.198 4.210 -0.012 RESID 83 (K): C 177.173 177.173 177.120 0.053 RESID 83 (K): CA 57.848 57.848 58.382 -0.534 RESID 83 (K): CB 32.376 32.376 32.263 0.113 RESID 83 (K): H 9.269 9.269 8.923 0.346 RESID 84 (L): N 120.539 120.539 119.939 0.600 RESID 84 (L): HA 4.284 4.284 4.158 0.126 RESID 84 (L): C 178.443 178.443 178.253 0.190 RESID 84 (L): CA 56.827 56.827 57.223 -0.396 RESID 84 (L): CB 41.901 41.901 42.426 -0.525 RESID 84 (L): H 8.364 8.364 7.736 0.628 RESID 85 (D): N 114.333 114.333 114.833 -0.500 RESID 85 (D): HA 4.737 4.737 4.805 -0.068 RESID 85 (D): C 177.413 177.413 177.061 0.352 RESID 85 (D): CA 53.056 53.056 53.890 -0.834 RESID 85 (D): CB 42.065 42.065 43.169 -1.104 RESID 85 (D): H 7.326 7.326 8.028 -0.702 RESID 86 (G): N 108.607 108.607 109.425 -0.818 RESID 86 (G): C 174.036 174.036 174.147 -0.111 RESID 86 (G): CA 46.037 46.037 45.810 0.227 RESID 86 (G): H 7.901 7.901 8.429 -0.528 RESID 87 (R): N 120.598 120.598 119.049 1.549 RESID 87 (R): HA 4.345 4.345 4.744 -0.399 RESID 87 (R): C 175.968 175.968 176.325 -0.357 RESID 87 (R): CA 56.810 56.810 54.742 2.068 RESID 87 (R): CB 31.934 31.934 32.149 -0.215 RESID 87 (R): H 7.948 7.948 7.650 0.298 RESID 88 (L): N 126.752 126.752 123.989 2.763 RESID 88 (L): HA 4.576 4.576 4.845 -0.269 RESID 88 (L): C 176.060 176.060 176.255 -0.195 RESID 88 (L): CA 55.558 55.558 55.358 0.200 RESID 88 (L): CB 42.815 42.815 42.202 0.613 RESID 88 (L): H 8.968 8.968 9.457 -0.489 RESID 89 (S): N 118.859 118.859 118.866 -0.007 RESID 89 (S): HA 6.146 6.146 5.131 1.015 RESID 89 (S): C 174.338 174.338 173.433 0.905 RESID 89 (S): CA 56.311 56.311 56.250 0.061 RESID 89 (S): CB 67.072 67.072 65.671 1.401 RESID 89 (S): H 9.083 9.083 9.003 0.080 RESID 90 (C): N 128.907 128.907 123.582 5.325 RESID 90 (C): HA 5.815 5.815 5.351 0.464 RESID 90 (C): C 176.386 176.386 176.854 -0.468 RESID 90 (C): CA 58.908 58.908 56.204 2.704 RESID 90 (C): CB 29.444 29.444 29.997 -0.553 RESID 90 (C): H 10.389 10.389 8.196 2.193 RESID 91 (T): N 108.692 108.692 111.974 -3.282 RESID 91 (T): HA 4.398 4.398 4.433 -0.035 RESID 91 (T): C 175.912 175.912 175.158 0.754 RESID 91 (T): CA 63.576 63.576 63.391 0.185 RESID 91 (T): CB 69.172 69.172 67.961 1.211 RESID 91 (T): H 8.435 8.435 8.347 0.088 RESID 92 (E): N 123.418 123.418 119.432 3.986 RESID 92 (E): HA 4.280 4.280 4.471 -0.191 RESID 92 (E): C 175.937 175.937 176.090 -0.153 RESID 92 (E): CA 56.582 56.582 56.103 0.479 RESID 92 (E): CB 28.887 28.887 29.599 -0.712 RESID 92 (E): H 8.626 8.626 7.469 1.157 RESID 93 (H): N 117.178 117.178 117.660 -0.482 RESID 93 (H): HA 4.789 4.789 4.865 -0.076 RESID 93 (H): C 174.016 174.016 173.902 0.114 RESID 93 (H): CA 54.275 54.275 54.520 -0.244 RESID 93 (H): CB 29.373 29.373 29.424 -0.051 RESID 93 (H): H 7.244 7.244 7.624 -0.380 N HA C CA CB H RESID 3 (M): 0.867 -0.321 1.414 0.784 -1.238 0.182 RESID 4 (E): 2.509 -0.209 0.277 1.184 -0.275 0.152 RESID 5 (R): -4.560 0.237 0.271 -0.824 0.492 -0.488 RESID 6 (E): 0.079 -0.023 -0.836 0.378 -0.375 0.092 RESID 7 (D): -5.147 -0.223 -0.099 -0.506 1.226 -0.206 RESID 8 (E): -2.743 -0.288 -0.803 -0.827 -0.078 -0.414 RESID 9 (C): -1.211 -0.555 2.467 -0.321 4.796 -0.574 RESID 10 (F): 3.275 0.503 0.552 -4.623 -1.233 0.657 RESID 11 (S): -0.235 0.132 1.388 1.307 -0.003 0.479 RESID 12 (C): 1.346 0.327 1.020 -0.336 2.232 0.684 RESID 13 (G): 5.239 ----- -0.425 0.772 ----- -0.154 RESID 14 (D): 2.082 0.454 1.309 -0.133 -0.264 0.736 RESID 15 (A): 1.584 -0.041 0.786 0.436 -0.981 0.153 RESID 16 (G): -1.514 ----- -1.472 -0.795 ----- 0.271 RESID 17 (Q): 1.653 -0.076 0.308 0.434 -0.043 0.360 RESID 18 (L): 1.566 -0.354 1.416 0.044 0.650 0.217 RESID 19 (V): -0.917 0.160 0.854 -0.262 0.251 0.828 RESID 20 (S): -4.360 0.345 0.578 -0.462 0.126 0.237 RESID 21 (C): 1.895 -0.429 ----- 2.642 2.998 -0.329 RESID 22 (K): 2.063 0.110 1.247 ----- ----- -0.772 RESID 23 (K): 9.188 -0.346 ----- 2.443 -0.754 1.718 RESID 24 (P): ----- -0.027 0.054 1.086 -0.311 ----- RESID 25 (G): 2.560 ----- -0.296 0.376 ----- 0.199 RESID 26 (C): 5.390 -0.034 ----- 0.515 4.205 0.201 RESID 27 (P): ----- -0.075 0.712 0.783 1.304 ----- RESID 28 (K): 1.996 -0.440 1.432 -0.014 -2.440 0.905 RESID 29 (V): -3.868 0.973 1.294 -1.697 -0.205 0.241 RESID 30 (Y): -5.479 1.063 2.897 0.765 2.649 0.421 RESID 31 (H): 2.604 -0.290 1.389 3.029 -0.314 0.916 RESID 32 (A): 2.605 -0.066 2.430 0.411 -1.749 1.130 RESID 33 (D): -3.893 0.189 0.529 -1.246 -0.441 0.179 RESID 34 (C): 4.562 -0.202 -0.281 4.602 2.589 -1.121 RESID 35 (L): -1.752 0.055 0.124 -0.772 0.835 -0.352 RESID 36 (N): 2.264 0.036 0.489 -0.092 1.454 0.149 RESID 37 (L): -0.839 0.193 1.256 -1.012 2.841 -0.300 RESID 38 (T): -4.312 0.043 -0.482 -1.241 -0.017 0.443 RESID 39 (K): -2.068 0.065 0.070 -0.617 0.206 -0.299 RESID 40 (R): -2.347 -0.222 ----- -0.043 -0.171 -0.045 RESID 41 (P): ----- -0.372 0.622 0.490 0.081 ----- RESID 42 (A): 1.171 -0.091 0.719 0.305 -0.693 0.299 RESID 43 (G): -2.890 ----- 0.803 0.644 ----- 0.120 RESID 44 (K): -1.484 -0.140 ----- 0.444 -1.634 0.073 RESID 45 (W): -4.464 -0.552 ----- 2.697 -2.170 -1.110 RESID 46 (E): -3.104 0.242 ----- -0.640 ----- -0.685 RESID 47 (C): 7.689 1.154 ----- ----- ----- 1.773 RESID 48 (P): ----- 0.463 0.376 0.010 0.052 ----- RESID 49 (W): 4.412 0.757 4.051 -1.225 3.184 0.700 RESID 50 (H): -2.364 0.072 0.426 1.219 -2.023 -0.272 RESID 51 (Q): -0.321 -0.375 -2.130 0.588 -0.374 -0.358 RESID 52 (C): -2.519 -0.457 1.532 -1.255 3.662 0.140 RESID 53 (D): 5.682 -0.278 0.350 1.107 0.316 0.280 RESID 54 (V): 0.170 -0.154 0.355 0.655 0.427 0.862 RESID 55 (C): 1.769 0.088 0.629 0.815 4.069 -0.375 RESID 56 (G): 3.404 ----- -0.687 0.583 ----- -0.013 RESID 57 (K): 1.530 0.037 -0.967 0.866 -0.369 0.810 RESID 58 (E): 2.430 -0.364 0.585 1.129 -0.128 -0.018 RESID 59 (A): 0.931 -1.161 -0.594 0.944 -0.942 -0.841 RESID 60 (A): -2.264 0.084 -0.751 -0.386 2.542 -0.121 RESID 61 (S): 0.081 0.432 -0.911 1.124 1.580 -0.265 RESID 62 (F): 2.463 -0.188 -0.670 1.873 0.391 0.475 RESID 63 (C): 1.636 -0.219 0.045 1.976 1.339 0.329 RESID 64 (E): -4.987 0.063 1.288 1.909 0.982 -0.246 RESID 65 (M): 5.719 -0.363 -1.142 1.087 -1.465 2.145 RESID 66 (C): 13.109 -1.437 ----- 0.226 1.818 0.461 RESID 67 (P): ----- 0.326 0.527 1.243 -0.215 ----- RESID 68 (S): 5.112 0.691 0.025 1.884 0.657 1.152 RESID 69 (S): -5.697 -0.222 -1.072 -0.192 -1.666 -0.080 RESID 70 (F): -4.140 0.989 0.964 0.159 2.272 -0.406 RESID 71 (C): 2.566 -0.211 -1.724 1.762 0.109 0.826 RESID 72 (K): -1.649 -0.197 -1.419 0.342 0.195 0.105 RESID 73 (Q): 1.015 0.002 -0.673 -0.424 -0.294 0.408 RESID 74 (H): 1.730 0.446 -1.425 1.432 2.820 0.208 RESID 75 (R): -0.930 -0.513 0.717 0.654 -0.920 -0.198 RESID 76 (E): 2.000 -0.197 0.196 0.743 -0.829 0.704 RESID 77 (G): 0.553 ----- -0.969 -0.688 ----- -0.256 RESID 78 (M): -1.961 -0.004 0.974 -0.882 -1.126 -0.286 RESID 79 (L): -4.250 0.451 0.815 -1.071 1.303 -0.923 RESID 80 (F): 0.757 -0.160 0.744 0.646 1.096 1.141 RESID 81 (I): 2.940 -0.512 0.598 0.108 -0.418 0.320 RESID 82 (S): 2.664 -0.151 2.310 0.413 -0.067 -0.283 RESID 83 (K): 1.311 -0.012 0.053 -0.534 0.113 0.346 RESID 84 (L): 0.600 0.126 0.190 -0.396 -0.525 0.628 RESID 85 (D): -0.500 -0.068 0.352 -0.834 -1.104 -0.702 RESID 86 (G): -0.818 ----- -0.111 0.227 ----- -0.528 RESID 87 (R): 1.549 -0.399 -0.357 2.068 -0.215 0.298 RESID 88 (L): 2.763 -0.269 -0.195 0.200 0.613 -0.489 RESID 89 (S): -0.007 1.015 0.905 0.061 1.401 0.080 RESID 90 (C): 5.325 0.464 -0.468 2.704 -0.553 2.193 RESID 91 (T): -3.282 -0.035 0.754 0.185 1.211 0.088 RESID 92 (E): 3.986 -0.191 -0.153 0.479 -0.712 1.157 RESID 93 (H): -0.482 -0.076 0.114 -0.244 -0.051 -0.380 DATA CS_STAT_INFO N RMS: 3.448 ppm Count: 87 Average Difference: -0.575 +/- 3.420 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 99 Average Difference: -0.040 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 83 Average Difference: -0.356 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 90 Average Difference: -0.371 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.555 ppm Count: 82 Average Difference: -0.400 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 87 Average Difference: -0.183 +/- 0.647 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 123.688 0.815 RESID 2 (A): HA 4.337 4.337 4.750 -0.413 RESID 2 (A): C 177.688 177.688 176.016 1.672 RESID 2 (A): CA 52.598 52.598 51.488 1.110 RESID 2 (A): CB 19.375 19.375 18.149 1.226 RESID 2 (A): H 8.639 8.639 8.401 0.238 RESID 3 (M): N 120.183 120.183 119.700 0.483 RESID 3 (M): HA 4.402 4.402 4.408 -0.006 RESID 3 (M): C 176.072 176.072 176.428 -0.356 RESID 3 (M): CA 55.636 55.636 56.552 -0.916 RESID 3 (M): CB 32.936 32.936 33.235 -0.299 RESID 3 (M): H 8.483 8.483 8.072 0.411 RESID 4 (E): N 123.573 123.573 121.730 1.843 RESID 4 (E): HA 4.255 4.255 4.292 -0.037 RESID 4 (E): C 175.719 175.719 175.364 0.355 RESID 4 (E): CA 56.516 56.516 56.203 0.313 RESID 4 (E): CB 30.209 30.209 28.829 1.380 RESID 4 (E): H 8.417 8.417 8.486 -0.069 RESID 5 (R): N 121.879 121.879 124.614 -2.735 RESID 5 (R): HA 4.327 4.327 4.628 -0.301 RESID 5 (R): C 175.991 175.991 175.269 0.722 RESID 5 (R): CA 55.879 55.879 55.136 0.743 RESID 5 (R): CB 31.336 31.336 32.519 -1.183 RESID 5 (R): H 8.099 8.099 8.265 -0.166 RESID 6 (E): N 124.508 124.508 125.429 -0.921 RESID 6 (E): HA 4.245 4.245 4.168 0.077 RESID 6 (E): C 174.941 174.941 175.920 -0.979 RESID 6 (E): CA 56.775 56.775 56.265 0.510 RESID 6 (E): CB 30.421 30.421 30.171 0.251 RESID 6 (E): H 8.560 8.560 8.508 0.052 RESID 7 (D): N 117.067 117.067 127.128 -10.061 RESID 7 (D): HA 4.520 4.520 4.501 0.019 RESID 7 (D): C 174.744 174.744 174.923 -0.179 RESID 7 (D): CA 53.697 53.697 54.790 -1.093 RESID 7 (D): CB 42.222 42.222 40.550 1.672 RESID 7 (D): H 8.237 8.237 8.539 -0.302 RESID 8 (E): N 116.268 116.268 121.124 -4.856 RESID 8 (E): HA 4.083 4.083 4.333 -0.250 RESID 8 (E): C 173.257 173.257 174.128 -0.871 RESID 8 (E): CA 54.382 54.382 55.486 -1.104 RESID 8 (E): CB 32.438 32.438 32.686 -0.248 RESID 8 (E): H 7.005 7.005 8.027 -1.022 RESID 9 (C): N 124.211 124.211 123.343 0.868 RESID 9 (C): HA 4.157 4.157 4.769 -0.612 RESID 9 (C): C 178.384 178.384 175.926 2.458 RESID 9 (C): CA 57.640 57.640 57.821 -0.181 RESID 9 (C): CB 31.396 31.396 26.210 5.186 RESID 9 (C): H 8.220 8.220 8.586 -0.366 RESID 10 (F): N 131.759 131.759 128.326 3.433 RESID 10 (F): HA 4.695 4.695 4.177 0.518 RESID 10 (F): C 176.194 176.194 175.745 0.449 RESID 10 (F): CA 55.935 55.935 60.668 -4.733 RESID 10 (F): CB 38.279 38.279 39.628 -1.349 RESID 10 (F): H 8.765 8.765 8.326 0.439 RESID 11 (S): N 114.027 114.027 114.638 -0.611 RESID 11 (S): HA 4.331 4.331 4.260 0.071 RESID 11 (S): C 175.836 175.836 174.796 1.040 RESID 11 (S): CA 61.956 61.956 60.786 1.170 RESID 11 (S): CB 63.774 63.774 63.750 0.024 RESID 11 (S): H 8.686 8.686 8.102 0.584 RESID 12 (C): N 118.224 118.224 117.192 1.032 RESID 12 (C): HA 5.121 5.121 4.750 0.371 RESID 12 (C): C 176.817 176.817 175.859 0.958 RESID 12 (C): CA 58.693 58.693 59.288 -0.595 RESID 12 (C): CB 32.837 32.837 30.009 2.828 RESID 12 (C): H 8.195 8.195 7.720 0.475 RESID 13 (G): N 114.509 114.509 108.807 5.702 RESID 13 (G): C 173.093 173.093 173.481 -0.388 RESID 13 (G): CA 46.346 46.346 45.438 0.908 RESID 13 (G): H 8.385 8.385 8.389 -0.004 RESID 14 (D): N 122.123 122.123 120.053 2.070 RESID 14 (D): HA 5.294 5.294 4.881 0.413 RESID 14 (D): C 176.111 176.111 174.656 1.455 RESID 14 (D): CA 53.304 53.304 53.460 -0.156 RESID 14 (D): CB 43.175 43.175 44.354 -1.179 RESID 14 (D): H 8.512 8.512 7.909 0.603 RESID 15 (A): N 123.765 123.765 122.180 1.585 RESID 15 (A): HA 4.679 4.679 4.532 0.147 RESID 15 (A): C 177.375 177.375 176.878 0.497 RESID 15 (A): CA 51.216 51.216 51.537 -0.321 RESID 15 (A): CB 19.842 19.842 21.547 -1.705 RESID 15 (A): H 8.538 8.538 8.419 0.119 RESID 16 (G): N 108.898 108.898 108.536 0.362 RESID 16 (G): C 172.132 172.132 173.236 -1.104 RESID 16 (G): CA 45.320 45.320 45.114 0.207 RESID 16 (G): H 8.304 8.304 8.315 -0.011 RESID 17 (Q): N 125.473 125.473 123.810 1.663 RESID 17 (Q): HA 4.359 4.359 4.453 -0.094 RESID 17 (Q): C 175.263 175.263 174.924 0.339 RESID 17 (Q): CA 55.779 55.779 55.519 0.260 RESID 17 (Q): CB 27.927 27.927 28.048 -0.121 RESID 17 (Q): H 8.887 8.887 8.479 0.408 RESID 18 (L): N 127.246 127.246 124.804 2.442 RESID 18 (L): HA 4.714 4.714 4.961 -0.247 RESID 18 (L): C 177.078 177.078 176.416 0.662 RESID 18 (L): CA 53.755 53.755 53.715 0.040 RESID 18 (L): CB 44.191 44.191 43.926 0.265 RESID 18 (L): H 8.322 8.322 7.920 0.402 RESID 19 (V): N 121.280 121.280 121.906 -0.626 RESID 19 (V): HA 4.547 4.547 4.412 0.135 RESID 19 (V): C 175.238 175.238 174.057 1.181 RESID 19 (V): CA 59.975 59.975 60.448 -0.473 RESID 19 (V): CB 33.809 33.809 35.590 -1.781 RESID 19 (V): H 9.789 9.789 9.164 0.625 RESID 20 (S): N 118.562 118.562 122.017 -3.455 RESID 20 (S): HA 5.062 5.062 4.646 0.416 RESID 20 (S): C 174.439 174.439 174.061 0.378 RESID 20 (S): CA 57.132 57.132 57.411 -0.279 RESID 20 (S): CB 64.811 64.811 64.467 0.344 RESID 20 (S): H 8.638 8.638 8.333 0.305 RESID 21 (C): N 125.432 125.432 126.127 -0.695 RESID 21 (C): HA 4.311 4.311 4.673 -0.362 RESID 21 (C): CA 61.656 61.656 59.499 2.156 RESID 21 (C): CB 31.029 31.029 26.725 4.304 RESID 21 (C): H 8.132 8.132 8.412 -0.280 RESID 22 (K): N 125.587 125.587 127.681 -2.094 RESID 22 (K): HA 4.648 4.648 4.376 0.272 RESID 22 (K): C 177.460 177.460 175.968 1.492 RESID 22 (K): H 8.294 8.294 8.714 -0.420 RESID 23 (K): N 130.703 130.703 121.264 9.439 RESID 23 (K): HA 4.385 4.385 4.741 -0.356 RESID 23 (K): CA 55.222 55.222 52.525 2.697 RESID 23 (K): CB 33.949 33.949 33.460 0.489 RESID 23 (K): H 9.496 9.496 7.676 1.820 RESID 24 (P): HA 4.198 4.198 4.381 -0.183 RESID 24 (P): C 177.835 177.835 177.719 0.116 RESID 24 (P): CA 64.454 64.454 63.485 0.969 RESID 24 (P): CB 31.420 31.420 31.561 -0.141 RESID 25 (G): N 114.246 114.246 112.648 1.598 RESID 25 (G): C 173.630 173.630 174.279 -0.649 RESID 25 (G): CA 45.200 45.200 44.949 0.251 RESID 25 (G): H 8.823 8.823 8.329 0.494 RESID 26 (C): N 126.002 126.002 121.779 4.223 RESID 26 (C): HA 5.014 5.014 4.979 0.035 RESID 26 (C): CA 56.747 56.747 55.283 1.464 RESID 26 (C): CB 32.711 32.711 27.808 4.903 RESID 26 (C): H 8.076 8.076 7.836 0.240 RESID 27 (P): HA 4.802 4.802 4.810 -0.008 RESID 27 (P): C 175.970 175.970 175.573 0.397 RESID 27 (P): CA 63.334 63.334 63.077 0.257 RESID 27 (P): CB 32.920 32.920 31.864 1.056 RESID 28 (K): N 121.413 121.413 120.176 1.237 RESID 28 (K): HA 3.889 3.889 4.221 -0.332 RESID 28 (K): C 175.961 175.961 174.722 1.239 RESID 28 (K): CA 55.327 55.327 55.763 -0.436 RESID 28 (K): CB 32.132 32.132 33.620 -1.488 RESID 28 (K): H 8.353 8.353 7.417 0.936 RESID 29 (V): N 115.183 115.183 121.651 -6.468 RESID 29 (V): HA 5.286 5.286 4.270 1.016 RESID 29 (V): C 174.480 174.480 173.978 0.502 RESID 29 (V): CA 58.616 58.616 60.922 -2.305 RESID 29 (V): CB 35.526 35.526 35.269 0.257 RESID 29 (V): H 8.346 8.346 8.075 0.271 RESID 30 (Y): N 114.639 114.639 119.740 -5.101 RESID 30 (Y): HA 5.821 5.821 4.687 1.134 RESID 30 (Y): C 177.221 177.221 174.455 2.766 RESID 30 (Y): CA 56.989 56.989 56.387 0.602 RESID 30 (Y): CB 45.110 45.110 42.525 2.585 RESID 30 (Y): H 8.792 8.792 8.713 0.079 RESID 31 (H): N 121.470 121.470 118.883 2.587 RESID 31 (H): HA 4.890 4.890 5.075 -0.185 RESID 31 (H): C 177.595 177.595 176.139 1.456 RESID 31 (H): CA 58.141 58.141 55.424 2.717 RESID 31 (H): CB 30.737 30.737 31.082 -0.346 RESID 31 (H): H 9.164 9.164 8.256 0.908 RESID 32 (A): N 129.786 129.786 127.021 2.765 RESID 32 (A): HA 3.829 3.829 3.897 -0.068 RESID 32 (A): C 180.494 180.494 178.405 2.089 RESID 32 (A): CA 56.044 56.044 55.500 0.544 RESID 32 (A): CB 17.179 17.179 18.813 -1.634 RESID 32 (A): H 9.768 9.768 8.646 1.122 RESID 33 (D): N 114.332 114.332 118.231 -3.899 RESID 33 (D): HA 4.521 4.521 4.369 0.152 RESID 33 (D): C 179.006 179.006 178.530 0.476 RESID 33 (D): CA 56.541 56.541 57.492 -0.951 RESID 33 (D): CB 40.316 40.316 40.823 -0.507 RESID 33 (D): H 8.832 8.832 8.616 0.216 RESID 34 (C): N 119.035 119.035 115.595 3.440 RESID 34 (C): HA 4.224 4.224 4.568 -0.344 RESID 34 (C): C 175.978 175.978 176.537 -0.559 RESID 34 (C): CA 63.491 63.491 59.240 4.251 RESID 34 (C): CB 28.925 28.925 26.537 2.388 RESID 34 (C): H 7.364 7.364 8.489 -1.125 RESID 35 (L): N 118.363 118.363 120.457 -2.094 RESID 35 (L): HA 4.404 4.404 4.374 0.030 RESID 35 (L): C 176.327 176.327 175.963 0.364 RESID 35 (L): CA 53.966 53.966 54.663 -0.696 RESID 35 (L): CB 42.982 42.982 42.207 0.775 RESID 35 (L): H 7.135 7.135 7.549 -0.414 RESID 36 (N): N 116.501 116.501 114.519 1.982 RESID 36 (N): HA 4.461 4.461 4.426 0.035 RESID 36 (N): C 175.075 175.075 174.911 0.164 RESID 36 (N): CA 54.055 54.055 53.928 0.127 RESID 36 (N): CB 37.552 37.552 36.354 1.198 RESID 36 (N): H 7.974 7.974 7.893 0.081 RESID 37 (L): N 119.139 119.139 118.784 0.355 RESID 37 (L): HA 4.472 4.472 4.240 0.232 RESID 37 (L): C 178.114 178.114 177.002 1.112 RESID 37 (L): CA 54.421 54.421 55.128 -0.707 RESID 37 (L): CB 42.937 42.937 39.716 3.221 RESID 37 (L): H 7.953 7.953 8.052 -0.099 RESID 38 (T): N 113.698 113.698 117.003 -3.305 RESID 38 (T): HA 4.224 4.224 4.197 0.027 RESID 38 (T): C 174.325 174.325 174.670 -0.345 RESID 38 (T): CA 62.608 62.608 64.661 -2.053 RESID 38 (T): CB 69.163 69.163 69.202 -0.039 RESID 38 (T): H 8.465 8.465 8.038 0.427 RESID 39 (K): N 120.070 120.070 121.900 -1.830 RESID 39 (K): HA 4.383 4.383 4.423 -0.040 RESID 39 (K): C 175.570 175.570 175.408 0.162 RESID 39 (K): CA 54.864 54.864 55.329 -0.465 RESID 39 (K): CB 34.079 34.079 33.248 0.831 RESID 39 (K): H 7.595 7.595 8.105 -0.510 RESID 40 (R): N 123.383 123.383 125.695 -2.312 RESID 40 (R): HA 4.163 4.163 4.376 -0.213 RESID 40 (R): CA 54.474 54.474 54.632 -0.158 RESID 40 (R): CB 29.745 29.745 30.079 -0.334 RESID 40 (R): H 8.372 8.372 8.475 -0.103 RESID 41 (P): HA 4.081 4.081 4.479 -0.398 RESID 41 (P): C 176.215 176.215 175.396 0.819 RESID 41 (P): CA 63.151 63.151 62.962 0.188 RESID 41 (P): CB 32.154 32.154 32.837 -0.683 RESID 42 (A): N 126.233 126.233 124.242 1.991 RESID 42 (A): HA 4.447 4.447 4.533 -0.086 RESID 42 (A): C 177.947 177.947 177.727 0.220 RESID 42 (A): CA 51.741 51.741 51.493 0.248 RESID 42 (A): CB 20.295 20.295 20.671 -0.376 RESID 42 (A): H 8.368 8.368 8.261 0.107 RESID 43 (G): N 108.071 108.071 111.932 -3.861 RESID 43 (G): C 174.630 174.630 174.646 -0.016 RESID 43 (G): CA 45.871 45.871 45.684 0.187 RESID 43 (G): H 8.499 8.499 8.512 -0.013 RESID 44 (K): N 123.859 123.859 124.452 -0.593 RESID 44 (K): HA 4.325 4.325 4.576 -0.251 RESID 44 (K): CA 56.012 56.012 55.758 0.254 RESID 44 (K): CB 31.307 31.307 33.130 -1.823 RESID 44 (K): H 8.485 8.485 8.281 0.204 RESID 45 (W): N 124.364 124.364 127.901 -3.537 RESID 45 (W): HA 4.317 4.317 4.810 -0.493 RESID 45 (W): CA 58.972 58.972 56.186 2.786 RESID 45 (W): CB 29.468 29.468 30.982 -1.514 RESID 45 (W): H 7.419 7.419 8.923 -1.504 RESID 46 (E): N 124.890 124.890 127.958 -3.068 RESID 46 (E): HA 4.623 4.623 4.354 0.269 RESID 46 (E): CA 53.864 53.864 54.721 -0.857 RESID 46 (E): H 7.623 7.623 8.223 -0.600 RESID 47 (C): N 130.384 130.384 122.655 7.729 RESID 47 (C): HA 4.623 4.623 3.538 1.085 RESID 47 (C): H 9.574 9.574 7.678 1.896 RESID 48 (P): HA 4.704 4.704 4.234 0.470 RESID 48 (P): C 177.973 177.973 177.546 0.427 RESID 48 (P): CA 64.380 64.380 64.451 -0.071 RESID 48 (P): CB 31.545 31.545 31.504 0.041 RESID 49 (W): N 124.314 124.314 119.521 4.793 RESID 49 (W): HA 5.248 5.248 4.500 0.748 RESID 49 (W): C 179.054 179.054 175.313 3.741 RESID 49 (W): CA 56.304 56.304 57.449 -1.145 RESID 49 (W): CB 31.375 31.375 28.357 3.018 RESID 49 (W): H 8.504 8.504 7.777 0.727 RESID 50 (H): N 110.531 110.531 113.881 -3.350 RESID 50 (H): HA 4.479 4.479 4.796 -0.317 RESID 50 (H): C 175.070 175.070 174.758 0.312 RESID 50 (H): CA 56.068 56.068 55.017 1.051 RESID 50 (H): CB 28.267 28.267 30.227 -1.960 RESID 50 (H): H 7.178 7.178 7.720 -0.542 RESID 51 (Q): N 118.176 118.176 118.473 -0.297 RESID 51 (Q): HA 4.638 4.638 4.959 -0.321 RESID 51 (Q): C 172.785 172.785 174.807 -2.022 RESID 51 (Q): CA 54.266 54.266 53.693 0.573 RESID 51 (Q): CB 30.779 30.779 31.118 -0.339 RESID 51 (Q): H 7.243 7.243 7.538 -0.295 RESID 52 (C): N 123.532 123.532 126.753 -3.221 RESID 52 (C): HA 4.049 4.049 4.552 -0.503 RESID 52 (C): C 177.807 177.807 176.429 1.378 RESID 52 (C): CA 58.257 58.257 59.175 -0.918 RESID 52 (C): CB 31.165 31.165 27.432 3.733 RESID 52 (C): H 9.344 9.344 8.984 0.360 RESID 53 (D): N 134.328 134.328 128.456 5.872 RESID 53 (D): HA 4.190 4.190 4.372 -0.182 RESID 53 (D): C 176.732 176.732 176.743 -0.011 RESID 53 (D): CA 57.384 57.384 56.724 0.660 RESID 53 (D): CB 41.122 41.122 40.965 0.157 RESID 53 (D): H 9.185 9.185 8.845 0.340 RESID 54 (V): N 119.653 119.653 118.929 0.724 RESID 54 (V): HA 3.877 3.877 3.961 -0.084 RESID 54 (V): C 177.243 177.243 176.857 0.386 RESID 54 (V): CA 65.092 65.092 64.419 0.673 RESID 54 (V): CB 33.012 33.012 32.955 0.057 RESID 54 (V): H 8.796 8.796 7.872 0.924 RESID 55 (C): N 115.992 115.992 114.308 1.684 RESID 55 (C): HA 5.112 5.112 5.017 0.095 RESID 55 (C): C 176.818 176.818 176.094 0.724 RESID 55 (C): CA 58.337 58.337 57.037 1.300 RESID 55 (C): CB 34.324 34.324 30.148 4.176 RESID 55 (C): H 7.604 7.604 8.008 -0.404 RESID 56 (G): N 114.227 114.227 110.643 3.584 RESID 56 (G): C 173.824 173.824 174.480 -0.656 RESID 56 (G): CA 46.409 46.409 45.887 0.522 RESID 56 (G): H 8.548 8.548 8.591 -0.043 RESID 57 (K): N 122.126 122.126 120.315 1.811 RESID 57 (K): HA 4.412 4.412 4.334 0.078 RESID 57 (K): C 175.055 175.055 175.823 -0.768 RESID 57 (K): CA 56.717 56.717 55.399 1.318 RESID 57 (K): CB 33.143 33.143 33.468 -0.325 RESID 57 (K): H 8.314 8.314 7.375 0.939 RESID 58 (E): N 120.782 120.782 119.799 0.983 RESID 58 (E): HA 4.153 4.153 4.125 0.028 RESID 58 (E): C 176.662 176.662 176.136 0.526 RESID 58 (E): CA 57.913 57.913 57.406 0.507 RESID 58 (E): CB 29.825 29.825 29.613 0.213 RESID 58 (E): H 8.502 8.502 8.568 -0.066 RESID 59 (A): N 127.052 127.052 128.904 -1.852 RESID 59 (A): HA 3.402 3.402 4.307 -0.905 RESID 59 (A): C 175.529 175.529 175.982 -0.453 RESID 59 (A): CA 52.238 52.238 51.946 0.292 RESID 59 (A): CB 19.006 19.006 19.649 -0.643 RESID 59 (A): H 7.812 7.812 8.262 -0.450 RESID 60 (A): N 122.703 122.703 125.249 -2.546 RESID 60 (A): HA 4.473 4.473 4.419 0.054 RESID 60 (A): C 176.087 176.087 176.721 -0.634 RESID 60 (A): CA 51.930 51.930 52.142 -0.212 RESID 60 (A): CB 23.146 23.146 20.732 2.414 RESID 60 (A): H 8.356 8.356 8.603 -0.247 RESID 61 (S): N 114.279 114.279 113.986 0.293 RESID 61 (S): HA 4.637 4.637 4.233 0.404 RESID 61 (S): C 171.865 171.865 172.773 -0.908 RESID 61 (S): CA 58.060 58.060 56.613 1.447 RESID 61 (S): CB 66.719 66.719 65.055 1.664 RESID 61 (S): H 7.427 7.427 7.816 -0.389 RESID 62 (F): N 123.075 123.075 118.780 4.295 RESID 62 (F): HA 4.342 4.342 4.441 -0.099 RESID 62 (F): C 174.547 174.547 175.182 -0.635 RESID 62 (F): CA 57.701 57.701 56.082 1.619 RESID 62 (F): CB 41.207 41.207 41.104 0.103 RESID 62 (F): H 8.193 8.193 7.843 0.350 RESID 63 (C): N 126.326 126.326 125.485 0.841 RESID 63 (C): HA 4.297 4.297 4.597 -0.300 RESID 63 (C): C 176.289 176.289 176.302 -0.013 RESID 63 (C): CA 61.098 61.098 58.767 2.331 RESID 63 (C): CB 29.621 29.621 27.732 1.889 RESID 63 (C): H 9.106 9.106 8.799 0.307 RESID 64 (E): N 124.601 124.601 129.459 -4.858 RESID 64 (E): HA 4.887 4.887 4.708 0.179 RESID 64 (E): C 177.682 177.682 176.610 1.072 RESID 64 (E): CA 58.619 58.619 57.643 0.976 RESID 64 (E): CB 30.567 30.567 29.732 0.835 RESID 64 (E): H 8.911 8.911 9.217 -0.306 RESID 65 (M): N 121.669 121.669 115.096 6.573 RESID 65 (M): HA 4.536 4.536 4.723 -0.187 RESID 65 (M): C 173.906 173.906 175.277 -1.371 RESID 65 (M): CA 56.157 56.157 55.668 0.489 RESID 65 (M): CB 33.770 33.770 35.742 -1.972 RESID 65 (M): H 9.972 9.972 8.314 1.658 RESID 66 (C): N 127.827 127.827 115.076 12.751 RESID 66 (C): HA 3.424 3.424 4.937 -1.513 RESID 66 (C): CA 57.581 57.581 56.896 0.685 RESID 66 (C): CB 29.900 29.900 28.385 1.515 RESID 66 (C): H 8.286 8.286 7.853 0.433 RESID 67 (P): HA 4.660 4.660 4.690 -0.030 RESID 67 (P): C 176.387 176.387 175.865 0.522 RESID 67 (P): CA 64.462 64.462 63.293 1.169 RESID 67 (P): CB 31.018 31.018 31.080 -0.062 RESID 68 (S): N 122.983 122.983 118.030 4.953 RESID 68 (S): HA 5.148 5.148 4.560 0.588 RESID 68 (S): C 173.421 173.421 173.279 0.142 RESID 68 (S): CA 59.799 59.799 57.054 2.745 RESID 68 (S): CB 64.047 64.047 63.524 0.523 RESID 68 (S): H 8.864 8.864 7.768 1.096 RESID 69 (S): N 115.147 115.147 120.795 -5.648 RESID 69 (S): HA 4.443 4.443 4.486 -0.043 RESID 69 (S): C 171.436 171.436 172.512 -1.076 RESID 69 (S): CA 56.585 56.585 56.876 -0.291 RESID 69 (S): CB 63.959 63.959 65.001 -1.042 RESID 69 (S): H 7.874 7.874 8.008 -0.134 RESID 70 (F): N 112.477 112.477 116.987 -4.510 RESID 70 (F): HA 6.052 6.052 4.982 1.070 RESID 70 (F): C 176.905 176.905 175.369 1.536 RESID 70 (F): CA 57.026 57.026 56.697 0.329 RESID 70 (F): CB 45.774 45.774 43.486 2.288 RESID 70 (F): H 8.192 8.192 8.610 -0.418 RESID 71 (C): N 121.843 121.843 118.888 2.955 RESID 71 (C): HA 4.806 4.806 4.985 -0.179 RESID 71 (C): C 174.332 174.332 175.971 -1.639 RESID 71 (C): CA 58.618 58.618 56.662 1.956 RESID 71 (C): CB 30.249 30.249 30.317 -0.068 RESID 71 (C): H 9.511 9.511 8.605 0.906 RESID 72 (K): N 118.091 118.091 119.312 -1.221 RESID 72 (K): HA 3.679 3.679 3.856 -0.177 RESID 72 (K): C 177.831 177.831 179.145 -1.314 RESID 72 (K): CA 60.445 60.445 59.919 0.526 RESID 72 (K): CB 32.277 32.277 31.969 0.308 RESID 72 (K): H 8.804 8.804 8.684 0.120 RESID 73 (Q): N 118.381 118.381 117.257 1.124 RESID 73 (Q): HA 4.078 4.078 4.122 -0.044 RESID 73 (Q): C 177.491 177.491 178.183 -0.692 RESID 73 (Q): CA 57.894 57.894 57.798 0.096 RESID 73 (Q): CB 28.754 28.754 28.809 -0.055 RESID 73 (Q): H 8.139 8.139 7.649 0.490 RESID 74 (H): N 117.140 117.140 116.360 0.780 RESID 74 (H): HA 5.015 5.015 4.628 0.387 RESID 74 (H): C 174.206 174.206 175.984 -1.778 RESID 74 (H): CA 57.692 57.692 56.536 1.156 RESID 74 (H): CB 32.739 32.739 29.701 3.038 RESID 74 (H): H 7.628 7.628 7.472 0.156 RESID 75 (R): N 115.977 115.977 118.184 -2.207 RESID 75 (R): HA 3.699 3.699 4.171 -0.472 RESID 75 (R): C 176.493 176.493 175.944 0.549 RESID 75 (R): CA 57.925 57.925 57.311 0.614 RESID 75 (R): CB 30.179 30.179 30.491 -0.312 RESID 75 (R): H 7.415 7.415 7.730 -0.315 RESID 76 (E): N 123.649 123.649 121.588 2.061 RESID 76 (E): HA 3.955 3.955 4.092 -0.137 RESID 76 (E): C 177.401 177.401 177.248 0.153 RESID 76 (E): CA 58.208 58.208 57.587 0.621 RESID 76 (E): CB 28.668 28.668 29.395 -0.727 RESID 76 (E): H 8.094 8.094 7.275 0.819 RESID 77 (G): N 114.787 114.787 114.280 0.507 RESID 77 (G): C 174.193 174.193 175.084 -0.891 RESID 77 (G): CA 45.502 45.502 46.426 -0.924 RESID 77 (G): H 8.831 8.831 8.991 -0.160 RESID 78 (M): N 115.494 115.494 118.257 -2.763 RESID 78 (M): HA 4.608 4.608 4.354 0.254 RESID 78 (M): C 175.808 175.808 175.086 0.722 RESID 78 (M): CA 53.865 53.865 55.504 -1.639 RESID 78 (M): CB 33.146 33.146 32.720 0.426 RESID 78 (M): H 7.320 7.320 7.501 -0.181 RESID 79 (L): N 116.112 116.112 119.243 -3.131 RESID 79 (L): HA 5.083 5.083 4.643 0.440 RESID 79 (L): C 175.580 175.580 174.491 1.089 RESID 79 (L): CA 52.710 52.710 53.821 -1.111 RESID 79 (L): CB 46.268 46.268 45.347 0.921 RESID 79 (L): H 6.783 6.783 7.485 -0.702 RESID 80 (F): N 121.484 121.484 120.508 0.976 RESID 80 (F): HA 4.773 4.773 4.937 -0.164 RESID 80 (F): C 174.354 174.354 173.590 0.764 RESID 80 (F): CA 56.225 56.225 55.574 0.651 RESID 80 (F): CB 42.377 42.377 41.413 0.964 RESID 80 (F): H 9.296 9.296 8.318 0.978 RESID 81 (I): N 123.854 123.854 120.913 2.941 RESID 81 (I): HA 4.088 4.088 4.582 -0.494 RESID 81 (I): C 176.829 176.829 176.345 0.484 RESID 81 (I): CA 60.636 60.636 60.587 0.050 RESID 81 (I): CB 37.486 37.486 37.927 -0.441 RESID 81 (I): H 8.798 8.798 8.487 0.311 RESID 82 (S): N 124.730 124.730 122.247 2.483 RESID 82 (S): HA 4.530 4.530 4.668 -0.138 RESID 82 (S): C 177.460 177.460 175.299 2.161 RESID 82 (S): CA 58.180 58.180 58.042 0.138 RESID 82 (S): CB 64.054 64.054 64.071 -0.017 RESID 82 (S): H 8.898 8.898 9.093 -0.195 RESID 83 (K): N 129.518 129.518 128.357 1.161 RESID 83 (K): HA 4.198 4.198 4.212 -0.014 RESID 83 (K): C 177.173 177.173 177.191 -0.018 RESID 83 (K): CA 57.848 57.848 58.686 -0.838 RESID 83 (K): CB 32.376 32.376 32.387 -0.011 RESID 83 (K): H 9.269 9.269 8.923 0.346 RESID 84 (L): N 120.539 120.539 119.763 0.776 RESID 84 (L): HA 4.284 4.284 4.234 0.050 RESID 84 (L): C 178.443 178.443 178.386 0.057 RESID 84 (L): CA 56.827 56.827 57.047 -0.220 RESID 84 (L): CB 41.901 41.901 42.509 -0.608 RESID 84 (L): H 8.364 8.364 7.745 0.619 RESID 85 (D): N 114.333 114.333 115.809 -1.476 RESID 85 (D): HA 4.737 4.737 4.781 -0.044 RESID 85 (D): C 177.413 177.413 177.398 0.015 RESID 85 (D): CA 53.056 53.056 54.484 -1.428 RESID 85 (D): CB 42.065 42.065 42.678 -0.613 RESID 85 (D): H 7.326 7.326 7.812 -0.486 RESID 86 (G): N 108.607 108.607 108.875 -0.268 RESID 86 (G): C 174.036 174.036 173.836 0.200 RESID 86 (G): CA 46.037 46.037 45.820 0.217 RESID 86 (G): H 7.901 7.901 8.309 -0.408 RESID 87 (R): N 120.598 120.598 118.944 1.654 RESID 87 (R): HA 4.345 4.345 4.655 -0.310 RESID 87 (R): C 175.968 175.968 176.087 -0.119 RESID 87 (R): CA 56.810 56.810 54.813 1.997 RESID 87 (R): CB 31.934 31.934 32.156 -0.222 RESID 87 (R): H 7.948 7.948 7.577 0.371 RESID 88 (L): N 126.752 126.752 123.701 3.051 RESID 88 (L): HA 4.576 4.576 4.825 -0.249 RESID 88 (L): C 176.060 176.060 175.939 0.121 RESID 88 (L): CA 55.558 55.558 55.249 0.309 RESID 88 (L): CB 42.815 42.815 42.283 0.532 RESID 88 (L): H 8.968 8.968 9.204 -0.236 RESID 89 (S): N 118.859 118.859 119.489 -0.630 RESID 89 (S): HA 6.146 6.146 5.187 0.959 RESID 89 (S): C 174.338 174.338 173.504 0.834 RESID 89 (S): CA 56.311 56.311 56.231 0.080 RESID 89 (S): CB 67.072 67.072 65.704 1.368 RESID 89 (S): H 9.083 9.083 8.973 0.110 RESID 90 (C): N 128.907 128.907 124.514 4.393 RESID 90 (C): HA 5.815 5.815 5.372 0.443 RESID 90 (C): C 176.386 176.386 177.239 -0.853 RESID 90 (C): CA 58.908 58.908 56.342 2.566 RESID 90 (C): CB 29.444 29.444 30.193 -0.749 RESID 90 (C): H 10.389 10.389 8.368 2.021 RESID 91 (T): N 108.692 108.692 112.324 -3.632 RESID 91 (T): HA 4.398 4.398 4.400 -0.002 RESID 91 (T): C 175.912 175.912 174.918 0.994 RESID 91 (T): CA 63.576 63.576 64.420 -0.844 RESID 91 (T): CB 69.172 69.172 68.130 1.042 RESID 91 (T): H 8.435 8.435 8.403 0.032 RESID 92 (E): N 123.418 123.418 119.659 3.759 RESID 92 (E): HA 4.280 4.280 4.379 -0.099 RESID 92 (E): C 175.937 175.937 176.466 -0.529 RESID 92 (E): CA 56.582 56.582 56.003 0.579 RESID 92 (E): CB 28.887 28.887 29.015 -0.128 RESID 92 (E): H 8.626 8.626 7.556 1.070 RESID 93 (H): N 117.178 117.178 117.686 -0.508 RESID 93 (H): HA 4.789 4.789 4.909 -0.120 RESID 93 (H): C 174.016 174.016 174.176 -0.160 RESID 93 (H): CA 54.275 54.275 54.317 -0.042 RESID 93 (H): CB 29.373 29.373 29.292 0.081 RESID 93 (H): H 7.244 7.244 7.630 -0.386 N HA C CA CB H RESID 3 (M): 0.483 -0.006 -0.356 -0.916 -0.299 0.411 RESID 4 (E): 1.843 -0.037 0.355 0.313 1.380 -0.069 RESID 5 (R): -2.735 -0.301 0.722 0.743 -1.183 -0.166 RESID 6 (E): -0.921 0.077 -0.979 0.510 0.251 0.052 RESID 7 (D): -10.061 0.019 -0.179 -1.093 1.672 -0.302 RESID 8 (E): -4.856 -0.250 -0.871 -1.104 -0.248 -1.022 RESID 9 (C): 0.868 -0.612 2.458 -0.181 5.186 -0.366 RESID 10 (F): 3.433 0.518 0.449 -4.733 -1.349 0.439 RESID 11 (S): -0.611 0.071 1.040 1.170 0.024 0.584 RESID 12 (C): 1.032 0.371 0.958 -0.595 2.828 0.475 RESID 13 (G): 5.702 ----- -0.388 0.908 ----- -0.004 RESID 14 (D): 2.070 0.413 1.455 -0.156 -1.179 0.603 RESID 15 (A): 1.585 0.147 0.497 -0.321 -1.705 0.119 RESID 16 (G): 0.362 ----- -1.104 0.207 ----- -0.011 RESID 17 (Q): 1.663 -0.094 0.339 0.260 -0.121 0.408 RESID 18 (L): 2.442 -0.247 0.662 0.040 0.265 0.402 RESID 19 (V): -0.626 0.135 1.181 -0.473 -1.781 0.625 RESID 20 (S): -3.455 0.416 0.378 -0.279 0.344 0.305 RESID 21 (C): -0.695 -0.362 ----- 2.156 4.304 -0.280 RESID 22 (K): -2.094 0.272 1.492 ----- ----- -0.420 RESID 23 (K): 9.439 -0.356 ----- 2.697 0.489 1.820 RESID 24 (P): ----- -0.183 0.116 0.969 -0.141 ----- RESID 25 (G): 1.598 ----- -0.649 0.251 ----- 0.494 RESID 26 (C): 4.223 0.035 ----- 1.464 4.903 0.240 RESID 27 (P): ----- -0.008 0.397 0.257 1.056 ----- RESID 28 (K): 1.237 -0.332 1.239 -0.436 -1.488 0.936 RESID 29 (V): -6.468 1.016 0.502 -2.305 0.257 0.271 RESID 30 (Y): -5.101 1.134 2.766 0.602 2.585 0.079 RESID 31 (H): 2.587 -0.185 1.456 2.717 -0.346 0.908 RESID 32 (A): 2.765 -0.068 2.089 0.544 -1.634 1.122 RESID 33 (D): -3.899 0.152 0.476 -0.951 -0.507 0.216 RESID 34 (C): 3.440 -0.344 -0.559 4.251 2.388 -1.125 RESID 35 (L): -2.094 0.030 0.364 -0.696 0.775 -0.414 RESID 36 (N): 1.982 0.035 0.164 0.127 1.198 0.081 RESID 37 (L): 0.355 0.232 1.112 -0.707 3.221 -0.099 RESID 38 (T): -3.305 0.027 -0.345 -2.053 -0.039 0.427 RESID 39 (K): -1.830 -0.040 0.162 -0.465 0.831 -0.510 RESID 40 (R): -2.312 -0.213 ----- -0.158 -0.334 -0.103 RESID 41 (P): ----- -0.398 0.819 0.188 -0.683 ----- RESID 42 (A): 1.991 -0.086 0.220 0.248 -0.376 0.107 RESID 43 (G): -3.861 ----- -0.016 0.187 ----- -0.013 RESID 44 (K): -0.593 -0.251 ----- 0.254 -1.823 0.204 RESID 45 (W): -3.537 -0.493 ----- 2.786 -1.514 -1.504 RESID 46 (E): -3.068 0.269 ----- -0.857 ----- -0.600 RESID 47 (C): 7.729 1.085 ----- ----- ----- 1.896 RESID 48 (P): ----- 0.470 0.427 -0.071 0.041 ----- RESID 49 (W): 4.793 0.748 3.741 -1.145 3.018 0.727 RESID 50 (H): -3.350 -0.317 0.312 1.051 -1.960 -0.542 RESID 51 (Q): -0.297 -0.321 -2.022 0.573 -0.339 -0.295 RESID 52 (C): -3.221 -0.503 1.378 -0.918 3.733 0.360 RESID 53 (D): 5.872 -0.182 -0.011 0.660 0.157 0.340 RESID 54 (V): 0.724 -0.084 0.386 0.673 0.057 0.924 RESID 55 (C): 1.684 0.095 0.724 1.300 4.176 -0.404 RESID 56 (G): 3.584 ----- -0.656 0.522 ----- -0.043 RESID 57 (K): 1.811 0.078 -0.768 1.318 -0.325 0.939 RESID 58 (E): 0.983 0.028 0.526 0.507 0.213 -0.066 RESID 59 (A): -1.852 -0.905 -0.453 0.292 -0.643 -0.450 RESID 60 (A): -2.546 0.054 -0.634 -0.212 2.414 -0.247 RESID 61 (S): 0.293 0.404 -0.908 1.447 1.664 -0.389 RESID 62 (F): 4.295 -0.099 -0.635 1.619 0.103 0.350 RESID 63 (C): 0.841 -0.300 -0.013 2.331 1.889 0.307 RESID 64 (E): -4.858 0.179 1.072 0.976 0.835 -0.306 RESID 65 (M): 6.573 -0.187 -1.371 0.489 -1.972 1.658 RESID 66 (C): 12.751 -1.513 ----- 0.685 1.515 0.433 RESID 67 (P): ----- -0.030 0.522 1.169 -0.062 ----- RESID 68 (S): 4.953 0.588 0.142 2.745 0.523 1.096 RESID 69 (S): -5.648 -0.043 -1.076 -0.291 -1.042 -0.134 RESID 70 (F): -4.510 1.070 1.536 0.329 2.288 -0.418 RESID 71 (C): 2.955 -0.179 -1.639 1.956 -0.068 0.906 RESID 72 (K): -1.221 -0.177 -1.314 0.526 0.308 0.120 RESID 73 (Q): 1.124 -0.044 -0.692 0.096 -0.055 0.490 RESID 74 (H): 0.780 0.387 -1.778 1.156 3.038 0.156 RESID 75 (R): -2.207 -0.472 0.549 0.614 -0.312 -0.315 RESID 76 (E): 2.061 -0.137 0.153 0.621 -0.727 0.819 RESID 77 (G): 0.507 ----- -0.891 -0.924 ----- -0.160 RESID 78 (M): -2.763 0.254 0.722 -1.639 0.426 -0.181 RESID 79 (L): -3.131 0.440 1.089 -1.111 0.921 -0.702 RESID 80 (F): 0.976 -0.164 0.764 0.651 0.964 0.978 RESID 81 (I): 2.941 -0.494 0.484 0.050 -0.441 0.311 RESID 82 (S): 2.483 -0.138 2.161 0.138 -0.017 -0.195 RESID 83 (K): 1.161 -0.014 -0.018 -0.838 -0.011 0.346 RESID 84 (L): 0.776 0.050 0.057 -0.220 -0.608 0.619 RESID 85 (D): -1.476 -0.044 0.015 -1.428 -0.613 -0.486 RESID 86 (G): -0.268 ----- 0.200 0.217 ----- -0.408 RESID 87 (R): 1.654 -0.310 -0.119 1.997 -0.222 0.371 RESID 88 (L): 3.051 -0.249 0.121 0.309 0.532 -0.236 RESID 89 (S): -0.630 0.959 0.834 0.080 1.368 0.110 RESID 90 (C): 4.393 0.443 -0.853 2.566 -0.749 2.021 RESID 91 (T): -3.632 -0.002 0.994 -0.844 1.042 0.032 RESID 92 (E): 3.759 -0.099 -0.529 0.579 -0.128 1.070 RESID 93 (H): -0.508 -0.120 -0.160 -0.042 0.081 -0.386 DATA CS_STAT_INFO N RMS: 3.586 ppm Count: 87 Average Difference: -0.381 +/- 3.587 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 99 Average Difference: -0.053 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 83 Average Difference: -0.271 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 90 Average Difference: -0.300 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.641 ppm Count: 82 Average Difference: -0.481 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 87 Average Difference: -0.179 +/- 0.628 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 124.919 -0.416 RESID 2 (A): HA 4.337 4.337 3.995 0.342 RESID 2 (A): C 177.688 177.688 178.026 -0.338 RESID 2 (A): CA 52.598 52.598 53.491 -0.893 RESID 2 (A): CB 19.375 19.375 18.007 1.368 RESID 2 (A): H 8.639 8.639 8.261 0.378 RESID 3 (M): N 120.183 120.183 122.981 -2.798 RESID 3 (M): HA 4.402 4.402 4.492 -0.090 RESID 3 (M): C 176.072 176.072 175.518 0.554 RESID 3 (M): CA 55.636 55.636 54.261 1.375 RESID 3 (M): CB 32.936 32.936 31.133 1.803 RESID 3 (M): H 8.483 8.483 8.033 0.450 RESID 4 (E): N 123.573 123.573 124.018 -0.445 RESID 4 (E): HA 4.255 4.255 4.320 -0.065 RESID 4 (E): C 175.719 175.719 175.919 -0.200 RESID 4 (E): CA 56.516 56.516 56.170 0.346 RESID 4 (E): CB 30.209 30.209 30.608 -0.399 RESID 4 (E): H 8.417 8.417 8.508 -0.091 RESID 5 (R): N 121.879 121.879 121.362 0.517 RESID 5 (R): HA 4.327 4.327 4.661 -0.334 RESID 5 (R): C 175.991 175.991 175.330 0.661 RESID 5 (R): CA 55.879 55.879 54.865 1.014 RESID 5 (R): CB 31.336 31.336 33.077 -1.741 RESID 5 (R): H 8.099 8.099 8.390 -0.291 RESID 6 (E): N 124.508 124.508 121.441 3.067 RESID 6 (E): HA 4.245 4.245 4.346 -0.101 RESID 6 (E): C 174.941 174.941 175.971 -1.030 RESID 6 (E): CA 56.775 56.775 56.130 0.645 RESID 6 (E): CB 30.421 30.421 30.803 -0.382 RESID 6 (E): H 8.560 8.560 8.603 -0.043 RESID 7 (D): N 117.067 117.067 125.530 -8.463 RESID 7 (D): HA 4.520 4.520 4.646 -0.126 RESID 7 (D): C 174.744 174.744 174.835 -0.091 RESID 7 (D): CA 53.697 53.697 54.039 -0.342 RESID 7 (D): CB 42.222 42.222 40.551 1.671 RESID 7 (D): H 8.237 8.237 8.547 -0.310 RESID 8 (E): N 116.268 116.268 119.225 -2.957 RESID 8 (E): HA 4.083 4.083 4.362 -0.279 RESID 8 (E): C 173.257 173.257 174.212 -0.955 RESID 8 (E): CA 54.382 54.382 55.570 -1.188 RESID 8 (E): CB 32.438 32.438 32.769 -0.331 RESID 8 (E): H 7.005 7.005 7.521 -0.516 RESID 9 (C): N 124.211 124.211 124.345 -0.134 RESID 9 (C): HA 4.157 4.157 4.860 -0.703 RESID 9 (C): C 178.384 178.384 175.957 2.427 RESID 9 (C): CA 57.640 57.640 57.848 -0.208 RESID 9 (C): CB 31.396 31.396 26.217 5.179 RESID 9 (C): H 8.220 8.220 8.739 -0.519 RESID 10 (F): N 131.759 131.759 128.607 3.152 RESID 10 (F): HA 4.695 4.695 4.170 0.525 RESID 10 (F): C 176.194 176.194 175.897 0.297 RESID 10 (F): CA 55.935 55.935 60.683 -4.748 RESID 10 (F): CB 38.279 38.279 39.571 -1.292 RESID 10 (F): H 8.765 8.765 8.149 0.616 RESID 11 (S): N 114.027 114.027 114.656 -0.629 RESID 11 (S): HA 4.331 4.331 4.262 0.069 RESID 11 (S): C 175.836 175.836 174.624 1.212 RESID 11 (S): CA 61.956 61.956 61.053 0.903 RESID 11 (S): CB 63.774 63.774 63.704 0.070 RESID 11 (S): H 8.686 8.686 8.193 0.493 RESID 12 (C): N 118.224 118.224 117.281 0.943 RESID 12 (C): HA 5.121 5.121 4.778 0.343 RESID 12 (C): C 176.817 176.817 175.845 0.972 RESID 12 (C): CA 58.693 58.693 59.128 -0.435 RESID 12 (C): CB 32.837 32.837 30.594 2.243 RESID 12 (C): H 8.195 8.195 7.582 0.613 RESID 13 (G): N 114.509 114.509 109.074 5.435 RESID 13 (G): C 173.093 173.093 173.488 -0.395 RESID 13 (G): CA 46.346 46.346 45.224 1.122 RESID 13 (G): H 8.385 8.385 8.657 -0.272 RESID 14 (D): N 122.123 122.123 120.809 1.314 RESID 14 (D): HA 5.294 5.294 4.961 0.333 RESID 14 (D): C 176.111 176.111 174.591 1.520 RESID 14 (D): CA 53.304 53.304 53.759 -0.455 RESID 14 (D): CB 43.175 43.175 43.985 -0.810 RESID 14 (D): H 8.512 8.512 7.742 0.770 RESID 15 (A): N 123.765 123.765 122.918 0.847 RESID 15 (A): HA 4.679 4.679 4.518 0.161 RESID 15 (A): C 177.375 177.375 177.047 0.328 RESID 15 (A): CA 51.216 51.216 51.564 -0.348 RESID 15 (A): CB 19.842 19.842 21.531 -1.689 RESID 15 (A): H 8.538 8.538 8.369 0.169 RESID 16 (G): N 108.898 108.898 110.448 -1.550 RESID 16 (G): C 172.132 172.132 173.868 -1.736 RESID 16 (G): CA 45.320 45.320 45.458 -0.138 RESID 16 (G): H 8.304 8.304 8.096 0.208 RESID 17 (Q): N 125.473 125.473 124.103 1.370 RESID 17 (Q): HA 4.359 4.359 4.429 -0.070 RESID 17 (Q): C 175.263 175.263 174.968 0.295 RESID 17 (Q): CA 55.779 55.779 55.282 0.497 RESID 17 (Q): CB 27.927 27.927 27.563 0.364 RESID 17 (Q): H 8.887 8.887 8.478 0.409 RESID 18 (L): N 127.246 127.246 124.317 2.929 RESID 18 (L): HA 4.714 4.714 5.049 -0.335 RESID 18 (L): C 177.078 177.078 176.464 0.614 RESID 18 (L): CA 53.755 53.755 53.475 0.280 RESID 18 (L): CB 44.191 44.191 43.880 0.311 RESID 18 (L): H 8.322 8.322 7.989 0.333 RESID 19 (V): N 121.280 121.280 122.965 -1.685 RESID 19 (V): HA 4.547 4.547 4.374 0.173 RESID 19 (V): C 175.238 175.238 174.562 0.676 RESID 19 (V): CA 59.975 59.975 60.499 -0.524 RESID 19 (V): CB 33.809 33.809 33.890 -0.081 RESID 19 (V): H 9.789 9.789 9.154 0.635 RESID 20 (S): N 118.562 118.562 122.472 -3.910 RESID 20 (S): HA 5.062 5.062 4.602 0.460 RESID 20 (S): C 174.439 174.439 174.245 0.194 RESID 20 (S): CA 57.132 57.132 57.541 -0.409 RESID 20 (S): CB 64.811 64.811 64.436 0.375 RESID 20 (S): H 8.638 8.638 8.389 0.249 RESID 21 (C): N 125.432 125.432 125.255 0.177 RESID 21 (C): HA 4.311 4.311 4.555 -0.244 RESID 21 (C): CA 61.656 61.656 59.854 1.802 RESID 21 (C): CB 31.029 31.029 27.110 3.920 RESID 21 (C): H 8.132 8.132 8.384 -0.252 RESID 22 (K): N 125.587 125.587 126.063 -0.476 RESID 22 (K): HA 4.648 4.648 4.319 0.329 RESID 22 (K): C 177.460 177.460 176.068 1.392 RESID 22 (K): H 8.294 8.294 8.595 -0.301 RESID 23 (K): N 130.703 130.703 120.771 9.932 RESID 23 (K): HA 4.385 4.385 4.761 -0.376 RESID 23 (K): CA 55.222 55.222 52.982 2.240 RESID 23 (K): CB 33.949 33.949 33.992 -0.043 RESID 23 (K): H 9.496 9.496 7.859 1.637 RESID 24 (P): HA 4.198 4.198 4.450 -0.252 RESID 24 (P): C 177.835 177.835 177.693 0.142 RESID 24 (P): CA 64.454 64.454 63.775 0.679 RESID 24 (P): CB 31.420 31.420 31.695 -0.275 RESID 25 (G): N 114.246 114.246 111.716 2.530 RESID 25 (G): C 173.630 173.630 174.296 -0.666 RESID 25 (G): CA 45.200 45.200 44.888 0.312 RESID 25 (G): H 8.823 8.823 8.719 0.104 RESID 26 (C): N 126.002 126.002 122.105 3.897 RESID 26 (C): HA 5.014 5.014 4.976 0.038 RESID 26 (C): CA 56.747 56.747 55.298 1.449 RESID 26 (C): CB 32.711 32.711 27.727 4.984 RESID 26 (C): H 8.076 8.076 7.708 0.368 RESID 27 (P): HA 4.802 4.802 4.634 0.168 RESID 27 (P): C 175.970 175.970 175.554 0.416 RESID 27 (P): CA 63.334 63.334 63.040 0.294 RESID 27 (P): CB 32.920 32.920 31.717 1.203 RESID 28 (K): N 121.413 121.413 120.181 1.232 RESID 28 (K): HA 3.889 3.889 4.275 -0.386 RESID 28 (K): C 175.961 175.961 174.431 1.530 RESID 28 (K): CA 55.327 55.327 55.541 -0.214 RESID 28 (K): CB 32.132 32.132 33.998 -1.866 RESID 28 (K): H 8.353 8.353 7.293 1.060 RESID 29 (V): N 115.183 115.183 121.477 -6.294 RESID 29 (V): HA 5.286 5.286 4.304 0.982 RESID 29 (V): C 174.480 174.480 173.267 1.213 RESID 29 (V): CA 58.616 58.616 59.743 -1.127 RESID 29 (V): CB 35.526 35.526 35.262 0.264 RESID 29 (V): H 8.346 8.346 8.132 0.214 RESID 30 (Y): N 114.639 114.639 121.748 -7.109 RESID 30 (Y): HA 5.821 5.821 4.672 1.149 RESID 30 (Y): C 177.221 177.221 174.376 2.845 RESID 30 (Y): CA 56.989 56.989 56.175 0.814 RESID 30 (Y): CB 45.110 45.110 42.315 2.795 RESID 30 (Y): H 8.792 8.792 8.770 0.022 RESID 31 (H): N 121.470 121.470 118.950 2.520 RESID 31 (H): HA 4.890 4.890 5.096 -0.206 RESID 31 (H): C 177.595 177.595 176.197 1.398 RESID 31 (H): CA 58.141 58.141 55.419 2.722 RESID 31 (H): CB 30.737 30.737 30.896 -0.159 RESID 31 (H): H 9.164 9.164 8.279 0.885 RESID 32 (A): N 129.786 129.786 126.913 2.873 RESID 32 (A): HA 3.829 3.829 3.960 -0.131 RESID 32 (A): C 180.494 180.494 178.160 2.334 RESID 32 (A): CA 56.044 56.044 55.488 0.556 RESID 32 (A): CB 17.179 17.179 18.641 -1.462 RESID 32 (A): H 9.768 9.768 8.930 0.838 RESID 33 (D): N 114.332 114.332 117.188 -2.856 RESID 33 (D): HA 4.521 4.521 4.360 0.161 RESID 33 (D): C 179.006 179.006 178.330 0.676 RESID 33 (D): CA 56.541 56.541 56.760 -0.219 RESID 33 (D): CB 40.316 40.316 39.867 0.449 RESID 33 (D): H 8.832 8.832 8.682 0.150 RESID 34 (C): N 119.035 119.035 115.898 3.137 RESID 34 (C): HA 4.224 4.224 4.575 -0.351 RESID 34 (C): C 175.978 175.978 176.460 -0.482 RESID 34 (C): CA 63.491 63.491 59.080 4.411 RESID 34 (C): CB 28.925 28.925 26.905 2.020 RESID 34 (C): H 7.364 7.364 8.224 -0.860 RESID 35 (L): N 118.363 118.363 120.431 -2.068 RESID 35 (L): HA 4.404 4.404 4.309 0.095 RESID 35 (L): C 176.327 176.327 176.344 -0.017 RESID 35 (L): CA 53.966 53.966 54.776 -0.810 RESID 35 (L): CB 42.982 42.982 42.090 0.892 RESID 35 (L): H 7.135 7.135 7.640 -0.505 RESID 36 (N): N 116.501 116.501 114.594 1.907 RESID 36 (N): HA 4.461 4.461 4.430 0.031 RESID 36 (N): C 175.075 175.075 174.704 0.371 RESID 36 (N): CA 54.055 54.055 53.728 0.327 RESID 36 (N): CB 37.552 37.552 37.093 0.459 RESID 36 (N): H 7.974 7.974 7.782 0.192 RESID 37 (L): N 119.139 119.139 120.832 -1.693 RESID 37 (L): HA 4.472 4.472 4.415 0.057 RESID 37 (L): C 178.114 178.114 177.424 0.690 RESID 37 (L): CA 54.421 54.421 54.934 -0.513 RESID 37 (L): CB 42.937 42.937 40.377 2.560 RESID 37 (L): H 7.953 7.953 8.351 -0.398 RESID 38 (T): N 113.698 113.698 115.012 -1.314 RESID 38 (T): HA 4.224 4.224 4.258 -0.034 RESID 38 (T): C 174.325 174.325 174.778 -0.453 RESID 38 (T): CA 62.608 62.608 62.656 -0.048 RESID 38 (T): CB 69.163 69.163 69.249 -0.086 RESID 38 (T): H 8.465 8.465 7.895 0.570 RESID 39 (K): N 120.070 120.070 121.543 -1.473 RESID 39 (K): HA 4.383 4.383 4.455 -0.072 RESID 39 (K): C 175.570 175.570 175.061 0.509 RESID 39 (K): CA 54.864 54.864 55.283 -0.419 RESID 39 (K): CB 34.079 34.079 34.875 -0.796 RESID 39 (K): H 7.595 7.595 7.780 -0.185 RESID 40 (R): N 123.383 123.383 122.794 0.589 RESID 40 (R): HA 4.163 4.163 4.495 -0.332 RESID 40 (R): CA 54.474 54.474 54.548 -0.074 RESID 40 (R): CB 29.745 29.745 29.992 -0.247 RESID 40 (R): H 8.372 8.372 8.466 -0.094 RESID 41 (P): HA 4.081 4.081 4.442 -0.361 RESID 41 (P): C 176.215 176.215 175.478 0.737 RESID 41 (P): CA 63.151 63.151 62.947 0.205 RESID 41 (P): CB 32.154 32.154 32.357 -0.203 RESID 42 (A): N 126.233 126.233 123.869 2.364 RESID 42 (A): HA 4.447 4.447 4.504 -0.057 RESID 42 (A): C 177.947 177.947 177.077 0.870 RESID 42 (A): CA 51.741 51.741 51.564 0.177 RESID 42 (A): CB 20.295 20.295 20.661 -0.366 RESID 42 (A): H 8.368 8.368 8.148 0.220 RESID 43 (G): N 108.071 108.071 110.110 -2.039 RESID 43 (G): C 174.630 174.630 173.860 0.770 RESID 43 (G): CA 45.871 45.871 44.821 1.050 RESID 43 (G): H 8.499 8.499 8.344 0.155 RESID 44 (K): N 123.859 123.859 123.623 0.236 RESID 44 (K): HA 4.325 4.325 4.488 -0.163 RESID 44 (K): CA 56.012 56.012 55.960 0.052 RESID 44 (K): CB 31.307 31.307 33.040 -1.733 RESID 44 (K): H 8.485 8.485 8.501 -0.016 RESID 45 (W): N 124.364 124.364 128.394 -4.030 RESID 45 (W): HA 4.317 4.317 4.827 -0.510 RESID 45 (W): CA 58.972 58.972 56.548 2.424 RESID 45 (W): CB 29.468 29.468 31.070 -1.602 RESID 45 (W): H 7.419 7.419 8.964 -1.545 RESID 46 (E): N 124.890 124.890 127.571 -2.681 RESID 46 (E): HA 4.623 4.623 4.402 0.221 RESID 46 (E): CA 53.864 53.864 54.972 -1.108 RESID 46 (E): H 7.623 7.623 8.169 -0.546 RESID 47 (C): N 130.384 130.384 122.584 7.800 RESID 47 (C): HA 4.623 4.623 3.673 0.950 RESID 47 (C): H 9.574 9.574 7.867 1.707 RESID 48 (P): HA 4.704 4.704 4.188 0.516 RESID 48 (P): C 177.973 177.973 177.679 0.294 RESID 48 (P): CA 64.380 64.380 64.561 -0.182 RESID 48 (P): CB 31.545 31.545 31.514 0.031 RESID 49 (W): N 124.314 124.314 119.287 5.027 RESID 49 (W): HA 5.248 5.248 4.705 0.543 RESID 49 (W): C 179.054 179.054 175.427 3.627 RESID 49 (W): CA 56.304 56.304 57.358 -1.054 RESID 49 (W): CB 31.375 31.375 28.407 2.968 RESID 49 (W): H 8.504 8.504 7.875 0.629 RESID 50 (H): N 110.531 110.531 113.467 -2.936 RESID 50 (H): HA 4.479 4.479 4.674 -0.195 RESID 50 (H): C 175.070 175.070 174.756 0.314 RESID 50 (H): CA 56.068 56.068 55.147 0.921 RESID 50 (H): CB 28.267 28.267 30.543 -2.276 RESID 50 (H): H 7.178 7.178 7.633 -0.455 RESID 51 (Q): N 118.176 118.176 118.318 -0.142 RESID 51 (Q): HA 4.638 4.638 4.943 -0.305 RESID 51 (Q): C 172.785 172.785 174.891 -2.106 RESID 51 (Q): CA 54.266 54.266 53.643 0.623 RESID 51 (Q): CB 30.779 30.779 31.286 -0.507 RESID 51 (Q): H 7.243 7.243 7.595 -0.352 RESID 52 (C): N 123.532 123.532 126.287 -2.755 RESID 52 (C): HA 4.049 4.049 4.551 -0.502 RESID 52 (C): C 177.807 177.807 176.242 1.565 RESID 52 (C): CA 58.257 58.257 59.196 -0.939 RESID 52 (C): CB 31.165 31.165 27.120 4.045 RESID 52 (C): H 9.344 9.344 9.197 0.147 RESID 53 (D): N 134.328 134.328 128.987 5.341 RESID 53 (D): HA 4.190 4.190 4.412 -0.222 RESID 53 (D): C 176.732 176.732 176.648 0.084 RESID 53 (D): CA 57.384 57.384 56.772 0.612 RESID 53 (D): CB 41.122 41.122 41.044 0.078 RESID 53 (D): H 9.185 9.185 8.858 0.327 RESID 54 (V): N 119.653 119.653 119.654 -0.001 RESID 54 (V): HA 3.877 3.877 3.956 -0.079 RESID 54 (V): C 177.243 177.243 176.742 0.501 RESID 54 (V): CA 65.092 65.092 64.899 0.193 RESID 54 (V): CB 33.012 33.012 32.395 0.617 RESID 54 (V): H 8.796 8.796 8.067 0.729 RESID 55 (C): N 115.992 115.992 114.354 1.638 RESID 55 (C): HA 5.112 5.112 4.999 0.113 RESID 55 (C): C 176.818 176.818 176.125 0.693 RESID 55 (C): CA 58.337 58.337 58.200 0.137 RESID 55 (C): CB 34.324 34.324 30.778 3.546 RESID 55 (C): H 7.604 7.604 8.094 -0.490 RESID 56 (G): N 114.227 114.227 111.120 3.107 RESID 56 (G): C 173.824 173.824 174.016 -0.192 RESID 56 (G): CA 46.409 46.409 45.295 1.114 RESID 56 (G): H 8.548 8.548 8.659 -0.111 RESID 57 (K): N 122.126 122.126 120.575 1.551 RESID 57 (K): HA 4.412 4.412 4.351 0.061 RESID 57 (K): C 175.055 175.055 175.704 -0.649 RESID 57 (K): CA 56.717 56.717 55.551 1.166 RESID 57 (K): CB 33.143 33.143 33.550 -0.407 RESID 57 (K): H 8.314 8.314 7.421 0.893 RESID 58 (E): N 120.782 120.782 119.924 0.858 RESID 58 (E): HA 4.153 4.153 4.174 -0.021 RESID 58 (E): C 176.662 176.662 176.166 0.496 RESID 58 (E): CA 57.913 57.913 57.396 0.517 RESID 58 (E): CB 29.825 29.825 29.976 -0.151 RESID 58 (E): H 8.502 8.502 8.597 -0.095 RESID 59 (A): N 127.052 127.052 128.917 -1.865 RESID 59 (A): HA 3.402 3.402 4.417 -1.015 RESID 59 (A): C 175.529 175.529 176.003 -0.474 RESID 59 (A): CA 52.238 52.238 51.752 0.486 RESID 59 (A): CB 19.006 19.006 19.840 -0.834 RESID 59 (A): H 7.812 7.812 8.534 -0.722 RESID 60 (A): N 122.703 122.703 125.124 -2.421 RESID 60 (A): HA 4.473 4.473 4.456 0.017 RESID 60 (A): C 176.087 176.087 176.762 -0.675 RESID 60 (A): CA 51.930 51.930 52.504 -0.574 RESID 60 (A): CB 23.146 23.146 20.372 2.774 RESID 60 (A): H 8.356 8.356 8.491 -0.135 RESID 61 (S): N 114.279 114.279 114.316 -0.037 RESID 61 (S): HA 4.637 4.637 4.132 0.505 RESID 61 (S): C 171.865 171.865 172.588 -0.723 RESID 61 (S): CA 58.060 58.060 56.642 1.417 RESID 61 (S): CB 66.719 66.719 64.834 1.885 RESID 61 (S): H 7.427 7.427 7.549 -0.122 RESID 62 (F): N 123.075 123.075 119.874 3.201 RESID 62 (F): HA 4.342 4.342 4.491 -0.149 RESID 62 (F): C 174.547 174.547 175.458 -0.911 RESID 62 (F): CA 57.701 57.701 55.995 1.706 RESID 62 (F): CB 41.207 41.207 41.092 0.115 RESID 62 (F): H 8.193 8.193 7.806 0.387 RESID 63 (C): N 126.326 126.326 125.376 0.950 RESID 63 (C): HA 4.297 4.297 4.656 -0.359 RESID 63 (C): C 176.289 176.289 176.570 -0.281 RESID 63 (C): CA 61.098 61.098 58.733 2.365 RESID 63 (C): CB 29.621 29.621 27.820 1.801 RESID 63 (C): H 9.106 9.106 8.802 0.304 RESID 64 (E): N 124.601 124.601 130.005 -5.404 RESID 64 (E): HA 4.887 4.887 4.781 0.106 RESID 64 (E): C 177.682 177.682 176.366 1.316 RESID 64 (E): CA 58.619 58.619 57.076 1.543 RESID 64 (E): CB 30.567 30.567 29.550 1.017 RESID 64 (E): H 8.911 8.911 9.289 -0.378 RESID 65 (M): N 121.669 121.669 115.771 5.898 RESID 65 (M): HA 4.536 4.536 4.736 -0.200 RESID 65 (M): C 173.906 173.906 175.144 -1.238 RESID 65 (M): CA 56.157 56.157 55.378 0.779 RESID 65 (M): CB 33.770 33.770 35.858 -2.088 RESID 65 (M): H 9.972 9.972 7.857 2.115 RESID 66 (C): N 127.827 127.827 114.705 13.122 RESID 66 (C): HA 3.424 3.424 4.856 -1.432 RESID 66 (C): CA 57.581 57.581 57.070 0.511 RESID 66 (C): CB 29.900 29.900 28.059 1.841 RESID 66 (C): H 8.286 8.286 7.818 0.468 RESID 67 (P): HA 4.660 4.660 4.420 0.239 RESID 67 (P): C 176.387 176.387 176.111 0.276 RESID 67 (P): CA 64.462 64.462 63.481 0.981 RESID 67 (P): CB 31.018 31.018 31.432 -0.414 RESID 68 (S): N 122.983 122.983 117.307 5.676 RESID 68 (S): HA 5.148 5.148 4.475 0.673 RESID 68 (S): C 173.421 173.421 173.379 0.042 RESID 68 (S): CA 59.799 59.799 58.169 1.630 RESID 68 (S): CB 64.047 64.047 63.088 0.959 RESID 68 (S): H 8.864 8.864 7.745 1.119 RESID 69 (S): N 115.147 115.147 120.725 -5.578 RESID 69 (S): HA 4.443 4.443 4.617 -0.174 RESID 69 (S): C 171.436 171.436 172.586 -1.150 RESID 69 (S): CA 56.585 56.585 56.825 -0.240 RESID 69 (S): CB 63.959 63.959 65.589 -1.630 RESID 69 (S): H 7.874 7.874 7.907 -0.033 RESID 70 (F): N 112.477 112.477 116.908 -4.431 RESID 70 (F): HA 6.052 6.052 5.036 1.016 RESID 70 (F): C 176.905 176.905 175.833 1.072 RESID 70 (F): CA 57.026 57.026 56.800 0.226 RESID 70 (F): CB 45.774 45.774 43.460 2.314 RESID 70 (F): H 8.192 8.192 8.565 -0.373 RESID 71 (C): N 121.843 121.843 118.987 2.856 RESID 71 (C): HA 4.806 4.806 5.020 -0.214 RESID 71 (C): C 174.332 174.332 175.889 -1.557 RESID 71 (C): CA 58.618 58.618 56.733 1.885 RESID 71 (C): CB 30.249 30.249 30.311 -0.062 RESID 71 (C): H 9.511 9.511 8.680 0.831 RESID 72 (K): N 118.091 118.091 119.573 -1.482 RESID 72 (K): HA 3.679 3.679 3.905 -0.226 RESID 72 (K): C 177.831 177.831 179.356 -1.525 RESID 72 (K): CA 60.445 60.445 59.814 0.631 RESID 72 (K): CB 32.277 32.277 32.048 0.229 RESID 72 (K): H 8.804 8.804 8.681 0.123 RESID 73 (Q): N 118.381 118.381 117.521 0.860 RESID 73 (Q): HA 4.078 4.078 4.031 0.047 RESID 73 (Q): C 177.491 177.491 177.600 -0.109 RESID 73 (Q): CA 57.894 57.894 58.252 -0.358 RESID 73 (Q): CB 28.754 28.754 28.887 -0.133 RESID 73 (Q): H 8.139 8.139 7.728 0.411 RESID 74 (H): N 117.140 117.140 114.820 2.320 RESID 74 (H): HA 5.015 5.015 4.688 0.327 RESID 74 (H): C 174.206 174.206 175.748 -1.542 RESID 74 (H): CA 57.692 57.692 56.062 1.630 RESID 74 (H): CB 32.739 32.739 29.776 2.963 RESID 74 (H): H 7.628 7.628 7.464 0.164 RESID 75 (R): N 115.977 115.977 118.358 -2.381 RESID 75 (R): HA 3.699 3.699 4.234 -0.535 RESID 75 (R): C 176.493 176.493 175.935 0.558 RESID 75 (R): CA 57.925 57.925 57.819 0.106 RESID 75 (R): CB 30.179 30.179 30.508 -0.329 RESID 75 (R): H 7.415 7.415 7.773 -0.358 RESID 76 (E): N 123.649 123.649 120.967 2.682 RESID 76 (E): HA 3.955 3.955 4.080 -0.125 RESID 76 (E): C 177.401 177.401 177.273 0.128 RESID 76 (E): CA 58.208 58.208 57.477 0.731 RESID 76 (E): CB 28.668 28.668 29.598 -0.930 RESID 76 (E): H 8.094 8.094 7.658 0.436 RESID 77 (G): N 114.787 114.787 113.916 0.871 RESID 77 (G): C 174.193 174.193 174.838 -0.645 RESID 77 (G): CA 45.502 45.502 46.453 -0.951 RESID 77 (G): H 8.831 8.831 9.068 -0.237 RESID 78 (M): N 115.494 115.494 118.238 -2.744 RESID 78 (M): HA 4.608 4.608 4.550 0.058 RESID 78 (M): C 175.808 175.808 175.235 0.573 RESID 78 (M): CA 53.865 53.865 55.005 -1.140 RESID 78 (M): CB 33.146 33.146 33.939 -0.793 RESID 78 (M): H 7.320 7.320 7.459 -0.139 RESID 79 (L): N 116.112 116.112 119.899 -3.787 RESID 79 (L): HA 5.083 5.083 4.749 0.334 RESID 79 (L): C 175.580 175.580 174.533 1.047 RESID 79 (L): CA 52.710 52.710 53.940 -1.230 RESID 79 (L): CB 46.268 46.268 45.390 0.878 RESID 79 (L): H 6.783 6.783 7.827 -1.044 RESID 80 (F): N 121.484 121.484 120.984 0.500 RESID 80 (F): HA 4.773 4.773 4.927 -0.154 RESID 80 (F): C 174.354 174.354 173.512 0.842 RESID 80 (F): CA 56.225 56.225 55.698 0.527 RESID 80 (F): CB 42.377 42.377 41.328 1.048 RESID 80 (F): H 9.296 9.296 8.188 1.108 RESID 81 (I): N 123.854 123.854 120.997 2.857 RESID 81 (I): HA 4.088 4.088 4.698 -0.610 RESID 81 (I): C 176.829 176.829 176.234 0.595 RESID 81 (I): CA 60.636 60.636 60.651 -0.015 RESID 81 (I): CB 37.486 37.486 37.324 0.162 RESID 81 (I): H 8.798 8.798 8.444 0.354 RESID 82 (S): N 124.730 124.730 122.268 2.462 RESID 82 (S): HA 4.530 4.530 4.802 -0.272 RESID 82 (S): C 177.460 177.460 175.113 2.347 RESID 82 (S): CA 58.180 58.180 57.243 0.937 RESID 82 (S): CB 64.054 64.054 64.394 -0.340 RESID 82 (S): H 8.898 8.898 9.000 -0.102 RESID 83 (K): N 129.518 129.518 128.135 1.383 RESID 83 (K): HA 4.198 4.198 4.211 -0.013 RESID 83 (K): C 177.173 177.173 177.009 0.164 RESID 83 (K): CA 57.848 57.848 58.373 -0.525 RESID 83 (K): CB 32.376 32.376 32.232 0.144 RESID 83 (K): H 9.269 9.269 8.918 0.351 RESID 84 (L): N 120.539 120.539 120.162 0.377 RESID 84 (L): HA 4.284 4.284 4.123 0.161 RESID 84 (L): C 178.443 178.443 178.405 0.038 RESID 84 (L): CA 56.827 56.827 57.248 -0.421 RESID 84 (L): CB 41.901 41.901 42.263 -0.362 RESID 84 (L): H 8.364 8.364 7.661 0.703 RESID 85 (D): N 114.333 114.333 114.492 -0.159 RESID 85 (D): HA 4.737 4.737 4.807 -0.070 RESID 85 (D): C 177.413 177.413 177.282 0.131 RESID 85 (D): CA 53.056 53.056 53.907 -0.851 RESID 85 (D): CB 42.065 42.065 42.967 -0.902 RESID 85 (D): H 7.326 7.326 8.083 -0.757 RESID 86 (G): N 108.607 108.607 109.844 -1.237 RESID 86 (G): C 174.036 174.036 174.201 -0.165 RESID 86 (G): CA 46.037 46.037 45.730 0.306 RESID 86 (G): H 7.901 7.901 8.491 -0.590 RESID 87 (R): N 120.598 120.598 118.931 1.667 RESID 87 (R): HA 4.345 4.345 4.738 -0.393 RESID 87 (R): C 175.968 175.968 176.209 -0.241 RESID 87 (R): CA 56.810 56.810 54.577 2.233 RESID 87 (R): CB 31.934 31.934 32.206 -0.272 RESID 87 (R): H 7.948 7.948 7.588 0.360 RESID 88 (L): N 126.752 126.752 124.047 2.705 RESID 88 (L): HA 4.576 4.576 4.687 -0.111 RESID 88 (L): C 176.060 176.060 175.854 0.206 RESID 88 (L): CA 55.558 55.558 55.306 0.252 RESID 88 (L): CB 42.815 42.815 41.721 1.094 RESID 88 (L): H 8.968 8.968 8.864 0.104 RESID 89 (S): N 118.859 118.859 119.815 -0.956 RESID 89 (S): HA 6.146 6.146 5.166 0.980 RESID 89 (S): C 174.338 174.338 173.727 0.611 RESID 89 (S): CA 56.311 56.311 56.216 0.095 RESID 89 (S): CB 67.072 67.072 65.625 1.447 RESID 89 (S): H 9.083 9.083 8.885 0.198 RESID 90 (C): N 128.907 128.907 124.409 4.498 RESID 90 (C): HA 5.815 5.815 5.463 0.352 RESID 90 (C): C 176.386 176.386 177.239 -0.853 RESID 90 (C): CA 58.908 58.908 56.144 2.764 RESID 90 (C): CB 29.444 29.444 29.926 -0.482 RESID 90 (C): H 10.389 10.389 8.368 2.021 RESID 91 (T): N 108.692 108.692 112.159 -3.467 RESID 91 (T): HA 4.398 4.398 4.453 -0.055 RESID 91 (T): C 175.912 175.912 175.298 0.614 RESID 91 (T): CA 63.576 63.576 63.778 -0.202 RESID 91 (T): CB 69.172 69.172 68.375 0.797 RESID 91 (T): H 8.435 8.435 8.482 -0.047 RESID 92 (E): N 123.418 123.418 119.380 4.038 RESID 92 (E): HA 4.280 4.280 4.341 -0.061 RESID 92 (E): C 175.937 175.937 176.538 -0.601 RESID 92 (E): CA 56.582 56.582 56.679 -0.097 RESID 92 (E): CB 28.887 28.887 29.301 -0.414 RESID 92 (E): H 8.626 8.626 7.780 0.846 RESID 93 (H): N 117.178 117.178 118.268 -1.090 RESID 93 (H): HA 4.789 4.789 4.834 -0.045 RESID 93 (H): C 174.016 174.016 174.587 -0.571 RESID 93 (H): CA 54.275 54.275 54.258 0.017 RESID 93 (H): CB 29.373 29.373 29.025 0.348 RESID 93 (H): H 7.244 7.244 7.513 -0.269 N HA C CA CB H RESID 3 (M): -2.798 -0.090 0.554 1.375 1.803 0.450 RESID 4 (E): -0.445 -0.065 -0.200 0.346 -0.399 -0.091 RESID 5 (R): 0.517 -0.334 0.661 1.014 -1.741 -0.291 RESID 6 (E): 3.067 -0.101 -1.030 0.645 -0.382 -0.043 RESID 7 (D): -8.463 -0.126 -0.091 -0.342 1.671 -0.310 RESID 8 (E): -2.957 -0.279 -0.955 -1.188 -0.331 -0.516 RESID 9 (C): -0.134 -0.703 2.427 -0.208 5.179 -0.519 RESID 10 (F): 3.152 0.525 0.297 -4.748 -1.292 0.616 RESID 11 (S): -0.629 0.069 1.212 0.903 0.070 0.493 RESID 12 (C): 0.943 0.343 0.972 -0.435 2.243 0.613 RESID 13 (G): 5.435 ----- -0.395 1.122 ----- -0.272 RESID 14 (D): 1.314 0.333 1.520 -0.455 -0.810 0.770 RESID 15 (A): 0.847 0.161 0.328 -0.348 -1.689 0.169 RESID 16 (G): -1.550 ----- -1.736 -0.138 ----- 0.208 RESID 17 (Q): 1.370 -0.070 0.295 0.497 0.364 0.409 RESID 18 (L): 2.929 -0.335 0.614 0.280 0.311 0.333 RESID 19 (V): -1.685 0.173 0.676 -0.524 -0.081 0.635 RESID 20 (S): -3.910 0.460 0.194 -0.409 0.375 0.249 RESID 21 (C): 0.177 -0.244 ----- 1.802 3.920 -0.252 RESID 22 (K): -0.476 0.329 1.392 ----- ----- -0.301 RESID 23 (K): 9.932 -0.376 ----- 2.240 -0.043 1.637 RESID 24 (P): ----- -0.252 0.142 0.679 -0.275 ----- RESID 25 (G): 2.530 ----- -0.666 0.312 ----- 0.104 RESID 26 (C): 3.897 0.038 ----- 1.449 4.984 0.368 RESID 27 (P): ----- 0.168 0.416 0.294 1.203 ----- RESID 28 (K): 1.232 -0.386 1.530 -0.214 -1.866 1.060 RESID 29 (V): -6.294 0.982 1.213 -1.127 0.264 0.214 RESID 30 (Y): -7.109 1.149 2.845 0.814 2.795 0.022 RESID 31 (H): 2.520 -0.206 1.398 2.722 -0.159 0.885 RESID 32 (A): 2.873 -0.131 2.334 0.556 -1.462 0.838 RESID 33 (D): -2.856 0.161 0.676 -0.219 0.449 0.150 RESID 34 (C): 3.137 -0.351 -0.482 4.411 2.020 -0.860 RESID 35 (L): -2.068 0.095 -0.017 -0.810 0.892 -0.505 RESID 36 (N): 1.907 0.031 0.371 0.327 0.459 0.192 RESID 37 (L): -1.693 0.057 0.690 -0.513 2.560 -0.398 RESID 38 (T): -1.314 -0.034 -0.453 -0.048 -0.086 0.570 RESID 39 (K): -1.473 -0.072 0.509 -0.419 -0.796 -0.185 RESID 40 (R): 0.589 -0.332 ----- -0.074 -0.247 -0.094 RESID 41 (P): ----- -0.361 0.737 0.205 -0.203 ----- RESID 42 (A): 2.364 -0.057 0.870 0.177 -0.366 0.220 RESID 43 (G): -2.039 ----- 0.770 1.050 ----- 0.155 RESID 44 (K): 0.236 -0.163 ----- 0.052 -1.733 -0.016 RESID 45 (W): -4.030 -0.510 ----- 2.424 -1.602 -1.545 RESID 46 (E): -2.681 0.221 ----- -1.108 ----- -0.546 RESID 47 (C): 7.800 0.950 ----- ----- ----- 1.707 RESID 48 (P): ----- 0.516 0.294 -0.182 0.031 ----- RESID 49 (W): 5.027 0.543 3.627 -1.054 2.968 0.629 RESID 50 (H): -2.936 -0.195 0.314 0.921 -2.276 -0.455 RESID 51 (Q): -0.142 -0.305 -2.106 0.623 -0.507 -0.352 RESID 52 (C): -2.755 -0.502 1.565 -0.939 4.045 0.147 RESID 53 (D): 5.341 -0.222 0.084 0.612 0.078 0.327 RESID 54 (V): -0.001 -0.079 0.501 0.193 0.617 0.729 RESID 55 (C): 1.638 0.113 0.693 0.137 3.546 -0.490 RESID 56 (G): 3.107 ----- -0.192 1.114 ----- -0.111 RESID 57 (K): 1.551 0.061 -0.649 1.166 -0.407 0.893 RESID 58 (E): 0.858 -0.021 0.496 0.517 -0.151 -0.095 RESID 59 (A): -1.865 -1.015 -0.474 0.486 -0.834 -0.722 RESID 60 (A): -2.421 0.017 -0.675 -0.574 2.774 -0.135 RESID 61 (S): -0.037 0.505 -0.723 1.417 1.885 -0.122 RESID 62 (F): 3.201 -0.149 -0.911 1.706 0.115 0.387 RESID 63 (C): 0.950 -0.359 -0.281 2.365 1.801 0.304 RESID 64 (E): -5.404 0.106 1.316 1.543 1.017 -0.378 RESID 65 (M): 5.898 -0.200 -1.238 0.779 -2.088 2.115 RESID 66 (C): 13.122 -1.432 ----- 0.511 1.841 0.468 RESID 67 (P): ----- 0.239 0.276 0.981 -0.414 ----- RESID 68 (S): 5.676 0.673 0.042 1.630 0.959 1.119 RESID 69 (S): -5.578 -0.174 -1.150 -0.240 -1.630 -0.033 RESID 70 (F): -4.431 1.016 1.072 0.226 2.314 -0.373 RESID 71 (C): 2.856 -0.214 -1.557 1.885 -0.062 0.831 RESID 72 (K): -1.482 -0.226 -1.525 0.631 0.229 0.123 RESID 73 (Q): 0.860 0.047 -0.109 -0.358 -0.133 0.411 RESID 74 (H): 2.320 0.327 -1.542 1.630 2.963 0.164 RESID 75 (R): -2.381 -0.535 0.558 0.106 -0.329 -0.358 RESID 76 (E): 2.682 -0.125 0.128 0.731 -0.930 0.436 RESID 77 (G): 0.871 ----- -0.645 -0.951 ----- -0.237 RESID 78 (M): -2.744 0.058 0.573 -1.140 -0.793 -0.139 RESID 79 (L): -3.787 0.334 1.047 -1.230 0.878 -1.044 RESID 80 (F): 0.500 -0.154 0.842 0.527 1.048 1.108 RESID 81 (I): 2.857 -0.610 0.595 -0.015 0.162 0.354 RESID 82 (S): 2.462 -0.272 2.347 0.937 -0.340 -0.102 RESID 83 (K): 1.383 -0.013 0.164 -0.525 0.144 0.351 RESID 84 (L): 0.377 0.161 0.038 -0.421 -0.362 0.703 RESID 85 (D): -0.159 -0.070 0.131 -0.851 -0.902 -0.757 RESID 86 (G): -1.237 ----- -0.165 0.306 ----- -0.590 RESID 87 (R): 1.667 -0.393 -0.241 2.233 -0.272 0.360 RESID 88 (L): 2.705 -0.111 0.206 0.252 1.094 0.104 RESID 89 (S): -0.956 0.980 0.611 0.095 1.447 0.198 RESID 90 (C): 4.498 0.352 -0.853 2.764 -0.482 2.021 RESID 91 (T): -3.467 -0.055 0.614 -0.202 0.797 -0.047 RESID 92 (E): 4.038 -0.061 -0.601 -0.097 -0.414 0.846 RESID 93 (H): -1.090 -0.045 -0.571 0.017 0.348 -0.269 DATA CS_STAT_INFO N RMS: 3.527 ppm Count: 87 Average Difference: -0.429 +/- 3.521 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 99 Average Difference: -0.039 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 83 Average Difference: -0.255 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 90 Average Difference: -0.353 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.627 ppm Count: 82 Average Difference: -0.453 +/- 1.573 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 87 Average Difference: -0.173 +/- 0.626 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 123.460 1.043 RESID 2 (A): HA 4.337 4.337 4.360 -0.023 RESID 2 (A): C 177.688 177.688 176.878 0.810 RESID 2 (A): CA 52.598 52.598 52.161 0.437 RESID 2 (A): CB 19.375 19.375 17.278 2.097 RESID 2 (A): H 8.639 8.639 8.517 0.122 RESID 3 (M): N 120.183 120.183 120.084 0.099 RESID 3 (M): HA 4.402 4.402 4.351 0.051 RESID 3 (M): C 176.072 176.072 177.314 -1.242 RESID 3 (M): CA 55.636 55.636 58.169 -2.533 RESID 3 (M): CB 32.936 32.936 33.091 -0.155 RESID 3 (M): H 8.483 8.483 8.075 0.408 RESID 4 (E): N 123.573 123.573 116.323 7.250 RESID 4 (E): HA 4.255 4.255 4.522 -0.267 RESID 4 (E): C 175.719 175.719 176.408 -0.689 RESID 4 (E): CA 56.516 56.516 56.585 -0.069 RESID 4 (E): CB 30.209 30.209 31.744 -1.535 RESID 4 (E): H 8.417 8.417 8.527 -0.110 RESID 5 (R): N 121.879 121.879 119.085 2.794 RESID 5 (R): HA 4.327 4.327 4.681 -0.354 RESID 5 (R): C 175.991 175.991 174.810 1.181 RESID 5 (R): CA 55.879 55.879 54.841 1.038 RESID 5 (R): CB 31.336 31.336 32.660 -1.324 RESID 5 (R): H 8.099 8.099 8.098 0.001 RESID 6 (E): N 124.508 124.508 123.317 1.191 RESID 6 (E): HA 4.245 4.245 4.104 0.141 RESID 6 (E): C 174.941 174.941 175.965 -1.024 RESID 6 (E): CA 56.775 56.775 56.543 0.232 RESID 6 (E): CB 30.421 30.421 30.448 -0.027 RESID 6 (E): H 8.560 8.560 8.593 -0.033 RESID 7 (D): N 117.067 117.067 121.808 -4.741 RESID 7 (D): HA 4.520 4.520 4.784 -0.264 RESID 7 (D): C 174.744 174.744 174.521 0.223 RESID 7 (D): CA 53.697 53.697 54.418 -0.721 RESID 7 (D): CB 42.222 42.222 41.171 1.051 RESID 7 (D): H 8.237 8.237 8.478 -0.241 RESID 8 (E): N 116.268 116.268 118.648 -2.380 RESID 8 (E): HA 4.083 4.083 4.431 -0.348 RESID 8 (E): C 173.257 173.257 173.928 -0.671 RESID 8 (E): CA 54.382 54.382 54.967 -0.585 RESID 8 (E): CB 32.438 32.438 32.567 -0.129 RESID 8 (E): H 7.005 7.005 7.368 -0.363 RESID 9 (C): N 124.211 124.211 125.242 -1.031 RESID 9 (C): HA 4.157 4.157 4.676 -0.519 RESID 9 (C): C 178.384 178.384 175.905 2.479 RESID 9 (C): CA 57.640 57.640 57.968 -0.328 RESID 9 (C): CB 31.396 31.396 26.171 5.226 RESID 9 (C): H 8.220 8.220 8.600 -0.380 RESID 10 (F): N 131.759 131.759 128.639 3.120 RESID 10 (F): HA 4.695 4.695 4.107 0.588 RESID 10 (F): C 176.194 176.194 175.903 0.291 RESID 10 (F): CA 55.935 55.935 60.820 -4.885 RESID 10 (F): CB 38.279 38.279 39.401 -1.122 RESID 10 (F): H 8.765 8.765 8.250 0.515 RESID 11 (S): N 114.027 114.027 114.199 -0.172 RESID 11 (S): HA 4.331 4.331 4.278 0.053 RESID 11 (S): C 175.836 175.836 175.019 0.817 RESID 11 (S): CA 61.956 61.956 60.562 1.394 RESID 11 (S): CB 63.774 63.774 63.281 0.493 RESID 11 (S): H 8.686 8.686 8.243 0.443 RESID 12 (C): N 118.224 118.224 117.454 0.770 RESID 12 (C): HA 5.121 5.121 4.816 0.304 RESID 12 (C): C 176.817 176.817 175.712 1.105 RESID 12 (C): CA 58.693 58.693 59.060 -0.367 RESID 12 (C): CB 32.837 32.837 30.700 2.137 RESID 12 (C): H 8.195 8.195 7.473 0.722 RESID 13 (G): N 114.509 114.509 109.068 5.441 RESID 13 (G): C 173.093 173.093 173.467 -0.374 RESID 13 (G): CA 46.346 46.346 45.290 1.056 RESID 13 (G): H 8.385 8.385 8.657 -0.272 RESID 14 (D): N 122.123 122.123 120.774 1.349 RESID 14 (D): HA 5.294 5.294 4.941 0.353 RESID 14 (D): C 176.111 176.111 174.786 1.325 RESID 14 (D): CA 53.304 53.304 53.797 -0.493 RESID 14 (D): CB 43.175 43.175 43.849 -0.674 RESID 14 (D): H 8.512 8.512 7.778 0.734 RESID 15 (A): N 123.765 123.765 123.530 0.235 RESID 15 (A): HA 4.679 4.679 4.506 0.173 RESID 15 (A): C 177.375 177.375 176.794 0.581 RESID 15 (A): CA 51.216 51.216 51.529 -0.313 RESID 15 (A): CB 19.842 19.842 20.857 -1.015 RESID 15 (A): H 8.538 8.538 8.422 0.116 RESID 16 (G): N 108.898 108.898 108.581 0.317 RESID 16 (G): C 172.132 172.132 173.393 -1.261 RESID 16 (G): CA 45.320 45.320 44.757 0.563 RESID 16 (G): H 8.304 8.304 8.246 0.058 RESID 17 (Q): N 125.473 125.473 120.422 5.051 RESID 17 (Q): HA 4.359 4.359 4.052 0.307 RESID 17 (Q): C 175.263 175.263 174.132 1.131 RESID 17 (Q): CA 55.779 55.779 56.260 -0.481 RESID 17 (Q): CB 27.927 27.927 28.658 -0.731 RESID 17 (Q): H 8.887 8.887 8.452 0.435 RESID 18 (L): N 127.246 127.246 122.554 4.692 RESID 18 (L): HA 4.714 4.714 5.013 -0.299 RESID 18 (L): C 177.078 177.078 176.306 0.772 RESID 18 (L): CA 53.755 53.755 53.252 0.503 RESID 18 (L): CB 44.191 44.191 43.690 0.501 RESID 18 (L): H 8.322 8.322 7.981 0.341 RESID 19 (V): N 121.280 121.280 122.585 -1.305 RESID 19 (V): HA 4.547 4.547 4.458 0.089 RESID 19 (V): C 175.238 175.238 174.088 1.150 RESID 19 (V): CA 59.975 59.975 60.535 -0.560 RESID 19 (V): CB 33.809 33.809 34.987 -1.179 RESID 19 (V): H 9.789 9.789 9.145 0.644 RESID 20 (S): N 118.562 118.562 122.622 -4.060 RESID 20 (S): HA 5.062 5.062 4.789 0.273 RESID 20 (S): C 174.439 174.439 173.812 0.627 RESID 20 (S): CA 57.132 57.132 57.167 -0.035 RESID 20 (S): CB 64.811 64.811 64.969 -0.158 RESID 20 (S): H 8.638 8.638 8.365 0.273 RESID 21 (C): N 125.432 125.432 122.918 2.514 RESID 21 (C): HA 4.311 4.311 4.582 -0.271 RESID 21 (C): CA 61.656 61.656 59.680 1.976 RESID 21 (C): CB 31.029 31.029 27.440 3.589 RESID 21 (C): H 8.132 8.132 8.564 -0.432 RESID 22 (K): N 125.587 125.587 126.370 -0.783 RESID 22 (K): HA 4.648 4.648 4.405 0.243 RESID 22 (K): C 177.460 177.460 175.733 1.727 RESID 22 (K): H 8.294 8.294 8.313 -0.019 RESID 23 (K): N 130.703 130.703 119.863 10.840 RESID 23 (K): HA 4.385 4.385 4.781 -0.396 RESID 23 (K): CA 55.222 55.222 53.034 2.188 RESID 23 (K): CB 33.949 33.949 33.592 0.357 RESID 23 (K): H 9.496 9.496 7.776 1.720 RESID 24 (P): HA 4.198 4.198 4.131 0.067 RESID 24 (P): C 177.835 177.835 177.939 -0.104 RESID 24 (P): CA 64.454 64.454 64.017 0.437 RESID 24 (P): CB 31.420 31.420 31.580 -0.160 RESID 25 (G): N 114.246 114.246 111.813 2.433 RESID 25 (G): C 173.630 173.630 174.189 -0.559 RESID 25 (G): CA 45.200 45.200 44.724 0.476 RESID 25 (G): H 8.823 8.823 8.717 0.106 RESID 26 (C): N 126.002 126.002 123.394 2.608 RESID 26 (C): HA 5.014 5.014 4.995 0.019 RESID 26 (C): CA 56.747 56.747 55.683 1.064 RESID 26 (C): CB 32.711 32.711 27.314 5.397 RESID 26 (C): H 8.076 8.076 7.816 0.260 RESID 27 (P): HA 4.802 4.802 4.919 -0.117 RESID 27 (P): C 175.970 175.970 175.391 0.579 RESID 27 (P): CA 63.334 63.334 62.411 0.923 RESID 27 (P): CB 32.920 32.920 31.526 1.394 RESID 28 (K): N 121.413 121.413 118.996 2.417 RESID 28 (K): HA 3.889 3.889 4.219 -0.330 RESID 28 (K): C 175.961 175.961 174.745 1.216 RESID 28 (K): CA 55.327 55.327 54.509 0.818 RESID 28 (K): CB 32.132 32.132 34.211 -2.079 RESID 28 (K): H 8.353 8.353 7.519 0.834 RESID 29 (V): N 115.183 115.183 119.716 -4.533 RESID 29 (V): HA 5.286 5.286 4.282 1.004 RESID 29 (V): C 174.480 174.480 173.040 1.440 RESID 29 (V): CA 58.616 58.616 59.913 -1.297 RESID 29 (V): CB 35.526 35.526 35.528 -0.002 RESID 29 (V): H 8.346 8.346 7.687 0.659 RESID 30 (Y): N 114.639 114.639 119.625 -4.986 RESID 30 (Y): HA 5.821 5.821 4.669 1.152 RESID 30 (Y): C 177.221 177.221 174.403 2.818 RESID 30 (Y): CA 56.989 56.989 56.374 0.615 RESID 30 (Y): CB 45.110 45.110 42.316 2.794 RESID 30 (Y): H 8.792 8.792 8.612 0.180 RESID 31 (H): N 121.470 121.470 118.843 2.627 RESID 31 (H): HA 4.890 4.890 5.011 -0.121 RESID 31 (H): C 177.595 177.595 176.163 1.432 RESID 31 (H): CA 58.141 58.141 55.561 2.580 RESID 31 (H): CB 30.737 30.737 30.880 -0.143 RESID 31 (H): H 9.164 9.164 8.239 0.925 RESID 32 (A): N 129.786 129.786 126.880 2.906 RESID 32 (A): HA 3.829 3.829 3.894 -0.065 RESID 32 (A): C 180.494 180.494 178.231 2.263 RESID 32 (A): CA 56.044 56.044 55.454 0.590 RESID 32 (A): CB 17.179 17.179 18.836 -1.657 RESID 32 (A): H 9.768 9.768 8.934 0.834 RESID 33 (D): N 114.332 114.332 117.789 -3.457 RESID 33 (D): HA 4.521 4.521 4.356 0.166 RESID 33 (D): C 179.006 179.006 178.537 0.469 RESID 33 (D): CA 56.541 56.541 57.615 -1.074 RESID 33 (D): CB 40.316 40.316 40.809 -0.493 RESID 33 (D): H 8.832 8.832 8.583 0.249 RESID 34 (C): N 119.035 119.035 115.131 3.904 RESID 34 (C): HA 4.224 4.224 4.405 -0.181 RESID 34 (C): C 175.978 175.978 176.469 -0.491 RESID 34 (C): CA 63.491 63.491 59.874 3.617 RESID 34 (C): CB 28.925 28.925 26.230 2.695 RESID 34 (C): H 7.364 7.364 8.479 -1.115 RESID 35 (L): N 118.363 118.363 119.607 -1.244 RESID 35 (L): HA 4.404 4.404 4.339 0.065 RESID 35 (L): C 176.327 176.327 176.097 0.230 RESID 35 (L): CA 53.966 53.966 54.907 -0.941 RESID 35 (L): CB 42.982 42.982 41.881 1.101 RESID 35 (L): H 7.135 7.135 7.479 -0.344 RESID 36 (N): N 116.501 116.501 114.393 2.108 RESID 36 (N): HA 4.461 4.461 4.456 0.005 RESID 36 (N): C 175.075 175.075 174.945 0.130 RESID 36 (N): CA 54.055 54.055 54.250 -0.195 RESID 36 (N): CB 37.552 37.552 36.772 0.780 RESID 36 (N): H 7.974 7.974 7.718 0.256 RESID 37 (L): N 119.139 119.139 120.193 -1.054 RESID 37 (L): HA 4.472 4.472 4.434 0.038 RESID 37 (L): C 178.114 178.114 177.213 0.901 RESID 37 (L): CA 54.421 54.421 54.551 -0.130 RESID 37 (L): CB 42.937 42.937 39.754 3.183 RESID 37 (L): H 7.953 7.953 8.527 -0.574 RESID 38 (T): N 113.698 113.698 116.020 -2.322 RESID 38 (T): HA 4.224 4.224 4.168 0.056 RESID 38 (T): C 174.325 174.325 174.957 -0.632 RESID 38 (T): CA 62.608 62.608 64.599 -1.990 RESID 38 (T): CB 69.163 69.163 69.139 0.023 RESID 38 (T): H 8.465 8.465 7.736 0.729 RESID 39 (K): N 120.070 120.070 122.553 -2.483 RESID 39 (K): HA 4.383 4.383 4.356 0.027 RESID 39 (K): C 175.570 175.570 175.222 0.348 RESID 39 (K): CA 54.864 54.864 55.019 -0.155 RESID 39 (K): CB 34.079 34.079 33.327 0.752 RESID 39 (K): H 7.595 7.595 7.991 -0.396 RESID 40 (R): N 123.383 123.383 126.252 -2.869 RESID 40 (R): HA 4.163 4.163 4.399 -0.236 RESID 40 (R): CA 54.474 54.474 54.464 0.010 RESID 40 (R): CB 29.745 29.745 30.071 -0.326 RESID 40 (R): H 8.372 8.372 8.485 -0.113 RESID 41 (P): HA 4.081 4.081 4.449 -0.368 RESID 41 (P): C 176.215 176.215 175.644 0.571 RESID 41 (P): CA 63.151 63.151 63.069 0.082 RESID 41 (P): CB 32.154 32.154 32.514 -0.360 RESID 42 (A): N 126.233 126.233 125.744 0.489 RESID 42 (A): HA 4.447 4.447 4.587 -0.140 RESID 42 (A): C 177.947 177.947 177.688 0.259 RESID 42 (A): CA 51.741 51.741 51.773 -0.032 RESID 42 (A): CB 20.295 20.295 20.045 0.250 RESID 42 (A): H 8.368 8.368 8.183 0.185 RESID 43 (G): N 108.071 108.071 110.694 -2.623 RESID 43 (G): C 174.630 174.630 174.139 0.491 RESID 43 (G): CA 45.871 45.871 44.940 0.931 RESID 43 (G): H 8.499 8.499 8.378 0.121 RESID 44 (K): N 123.859 123.859 123.698 0.161 RESID 44 (K): HA 4.325 4.325 4.508 -0.183 RESID 44 (K): CA 56.012 56.012 55.988 0.024 RESID 44 (K): CB 31.307 31.307 32.616 -1.309 RESID 44 (K): H 8.485 8.485 8.362 0.123 RESID 45 (W): N 124.364 124.364 128.164 -3.800 RESID 45 (W): HA 4.317 4.317 4.768 -0.451 RESID 45 (W): CA 58.972 58.972 56.867 2.105 RESID 45 (W): CB 29.468 29.468 30.900 -1.432 RESID 45 (W): H 7.419 7.419 8.811 -1.392 RESID 46 (E): N 124.890 124.890 127.370 -2.480 RESID 46 (E): HA 4.623 4.623 4.341 0.282 RESID 46 (E): CA 53.864 53.864 54.351 -0.487 RESID 46 (E): H 7.623 7.623 8.125 -0.502 RESID 47 (C): N 130.384 130.384 122.130 8.254 RESID 47 (C): HA 4.623 4.623 3.711 0.912 RESID 47 (C): H 9.574 9.574 7.805 1.769 RESID 48 (P): HA 4.704 4.704 4.259 0.445 RESID 48 (P): C 177.973 177.973 177.647 0.326 RESID 48 (P): CA 64.380 64.380 64.449 -0.069 RESID 48 (P): CB 31.545 31.545 31.542 0.003 RESID 49 (W): N 124.314 124.314 119.674 4.640 RESID 49 (W): HA 5.248 5.248 4.521 0.727 RESID 49 (W): C 179.054 179.054 175.273 3.781 RESID 49 (W): CA 56.304 56.304 57.531 -1.227 RESID 49 (W): CB 31.375 31.375 28.286 3.089 RESID 49 (W): H 8.504 8.504 7.906 0.598 RESID 50 (H): N 110.531 110.531 113.453 -2.922 RESID 50 (H): HA 4.479 4.479 4.764 -0.285 RESID 50 (H): C 175.070 175.070 174.752 0.318 RESID 50 (H): CA 56.068 56.068 54.979 1.089 RESID 50 (H): CB 28.267 28.267 30.494 -2.227 RESID 50 (H): H 7.178 7.178 7.617 -0.439 RESID 51 (Q): N 118.176 118.176 118.543 -0.367 RESID 51 (Q): HA 4.638 4.638 5.029 -0.391 RESID 51 (Q): C 172.785 172.785 175.032 -2.247 RESID 51 (Q): CA 54.266 54.266 53.535 0.731 RESID 51 (Q): CB 30.779 30.779 30.944 -0.165 RESID 51 (Q): H 7.243 7.243 7.577 -0.335 RESID 52 (C): N 123.532 123.532 126.026 -2.494 RESID 52 (C): HA 4.049 4.049 4.514 -0.465 RESID 52 (C): C 177.807 177.807 176.385 1.422 RESID 52 (C): CA 58.257 58.257 59.401 -1.144 RESID 52 (C): CB 31.165 31.165 27.452 3.713 RESID 52 (C): H 9.344 9.344 9.102 0.242 RESID 53 (D): N 134.328 134.328 128.545 5.783 RESID 53 (D): HA 4.190 4.190 4.450 -0.260 RESID 53 (D): C 176.732 176.732 176.568 0.164 RESID 53 (D): CA 57.384 57.384 56.654 0.730 RESID 53 (D): CB 41.122 41.122 41.030 0.092 RESID 53 (D): H 9.185 9.185 8.930 0.255 RESID 54 (V): N 119.653 119.653 119.704 -0.051 RESID 54 (V): HA 3.877 3.877 4.045 -0.168 RESID 54 (V): C 177.243 177.243 176.784 0.459 RESID 54 (V): CA 65.092 65.092 64.664 0.428 RESID 54 (V): CB 33.012 33.012 32.561 0.451 RESID 54 (V): H 8.796 8.796 7.882 0.914 RESID 55 (C): N 115.992 115.992 115.463 0.529 RESID 55 (C): HA 5.112 5.112 4.988 0.124 RESID 55 (C): C 176.818 176.818 176.143 0.675 RESID 55 (C): CA 58.337 58.337 58.169 0.168 RESID 55 (C): CB 34.324 34.324 29.839 4.485 RESID 55 (C): H 7.604 7.604 8.136 -0.532 RESID 56 (G): N 114.227 114.227 111.087 3.140 RESID 56 (G): C 173.824 173.824 174.037 -0.213 RESID 56 (G): CA 46.409 46.409 45.647 0.762 RESID 56 (G): H 8.548 8.548 8.567 -0.019 RESID 57 (K): N 122.126 122.126 120.241 1.885 RESID 57 (K): HA 4.412 4.412 4.440 -0.028 RESID 57 (K): C 175.055 175.055 175.946 -0.891 RESID 57 (K): CA 56.717 56.717 55.382 1.335 RESID 57 (K): CB 33.143 33.143 33.652 -0.509 RESID 57 (K): H 8.314 8.314 7.413 0.901 RESID 58 (E): N 120.782 120.782 120.033 0.749 RESID 58 (E): HA 4.153 4.153 4.116 0.037 RESID 58 (E): C 176.662 176.662 176.075 0.587 RESID 58 (E): CA 57.913 57.913 57.178 0.735 RESID 58 (E): CB 29.825 29.825 30.039 -0.214 RESID 58 (E): H 8.502 8.502 8.607 -0.105 RESID 59 (A): N 127.052 127.052 129.008 -1.956 RESID 59 (A): HA 3.402 3.402 4.400 -0.998 RESID 59 (A): C 175.529 175.529 175.928 -0.399 RESID 59 (A): CA 52.238 52.238 51.961 0.278 RESID 59 (A): CB 19.006 19.006 19.596 -0.590 RESID 59 (A): H 7.812 7.812 8.501 -0.689 RESID 60 (A): N 122.703 122.703 125.231 -2.528 RESID 60 (A): HA 4.473 4.473 4.435 0.038 RESID 60 (A): C 176.087 176.087 176.708 -0.621 RESID 60 (A): CA 51.930 51.930 52.248 -0.319 RESID 60 (A): CB 23.146 23.146 20.659 2.487 RESID 60 (A): H 8.356 8.356 8.568 -0.212 RESID 61 (S): N 114.279 114.279 113.886 0.393 RESID 61 (S): HA 4.637 4.637 4.153 0.484 RESID 61 (S): C 171.865 171.865 172.809 -0.944 RESID 61 (S): CA 58.060 58.060 56.607 1.453 RESID 61 (S): CB 66.719 66.719 65.104 1.615 RESID 61 (S): H 7.427 7.427 7.708 -0.281 RESID 62 (F): N 123.075 123.075 118.924 4.151 RESID 62 (F): HA 4.342 4.342 4.525 -0.183 RESID 62 (F): C 174.547 174.547 175.202 -0.655 RESID 62 (F): CA 57.701 57.701 55.990 1.711 RESID 62 (F): CB 41.207 41.207 41.097 0.110 RESID 62 (F): H 8.193 8.193 7.764 0.429 RESID 63 (C): N 126.326 126.326 125.319 1.007 RESID 63 (C): HA 4.297 4.297 4.546 -0.249 RESID 63 (C): C 176.289 176.289 176.352 -0.063 RESID 63 (C): CA 61.098 61.098 59.141 1.957 RESID 63 (C): CB 29.621 29.621 27.437 2.184 RESID 63 (C): H 9.106 9.106 8.931 0.175 RESID 64 (E): N 124.601 124.601 130.116 -5.515 RESID 64 (E): HA 4.887 4.887 4.764 0.123 RESID 64 (E): C 177.682 177.682 176.327 1.355 RESID 64 (E): CA 58.619 58.619 57.203 1.416 RESID 64 (E): CB 30.567 30.567 29.553 1.014 RESID 64 (E): H 8.911 8.911 9.151 -0.240 RESID 65 (M): N 121.669 121.669 115.554 6.115 RESID 65 (M): HA 4.536 4.536 4.788 -0.252 RESID 65 (M): C 173.906 173.906 175.195 -1.289 RESID 65 (M): CA 56.157 56.157 55.249 0.908 RESID 65 (M): CB 33.770 33.770 35.758 -1.988 RESID 65 (M): H 9.972 9.972 7.843 2.129 RESID 66 (C): N 127.827 127.827 114.854 12.973 RESID 66 (C): HA 3.424 3.424 4.718 -1.294 RESID 66 (C): CA 57.581 57.581 57.117 0.464 RESID 66 (C): CB 29.900 29.900 27.922 1.978 RESID 66 (C): H 8.286 8.286 7.861 0.425 RESID 67 (P): HA 4.660 4.660 4.663 -0.003 RESID 67 (P): C 176.387 176.387 176.043 0.344 RESID 67 (P): CA 64.462 64.462 63.416 1.046 RESID 67 (P): CB 31.018 31.018 31.184 -0.166 RESID 68 (S): N 122.983 122.983 117.940 5.043 RESID 68 (S): HA 5.148 5.148 4.470 0.678 RESID 68 (S): C 173.421 173.421 173.320 0.101 RESID 68 (S): CA 59.799 59.799 58.021 1.778 RESID 68 (S): CB 64.047 64.047 63.291 0.756 RESID 68 (S): H 8.864 8.864 7.742 1.122 RESID 69 (S): N 115.147 115.147 120.715 -5.568 RESID 69 (S): HA 4.443 4.443 4.580 -0.137 RESID 69 (S): C 171.436 171.436 172.671 -1.235 RESID 69 (S): CA 56.585 56.585 57.007 -0.422 RESID 69 (S): CB 63.959 63.959 64.766 -0.807 RESID 69 (S): H 7.874 7.874 7.919 -0.045 RESID 70 (F): N 112.477 112.477 117.189 -4.712 RESID 70 (F): HA 6.052 6.052 5.004 1.048 RESID 70 (F): C 176.905 176.905 175.992 0.913 RESID 70 (F): CA 57.026 57.026 56.685 0.341 RESID 70 (F): CB 45.774 45.774 43.356 2.418 RESID 70 (F): H 8.192 8.192 8.766 -0.574 RESID 71 (C): N 121.843 121.843 119.355 2.488 RESID 71 (C): HA 4.806 4.806 4.980 -0.174 RESID 71 (C): C 174.332 174.332 176.019 -1.687 RESID 71 (C): CA 58.618 58.618 56.911 1.707 RESID 71 (C): CB 30.249 30.249 30.251 -0.002 RESID 71 (C): H 9.511 9.511 8.666 0.845 RESID 72 (K): N 118.091 118.091 119.438 -1.347 RESID 72 (K): HA 3.679 3.679 3.860 -0.181 RESID 72 (K): C 177.831 177.831 179.078 -1.247 RESID 72 (K): CA 60.445 60.445 59.881 0.564 RESID 72 (K): CB 32.277 32.277 32.022 0.255 RESID 72 (K): H 8.804 8.804 8.723 0.081 RESID 73 (Q): N 118.381 118.381 116.754 1.627 RESID 73 (Q): HA 4.078 4.078 4.192 -0.114 RESID 73 (Q): C 177.491 177.491 178.020 -0.529 RESID 73 (Q): CA 57.894 57.894 57.525 0.369 RESID 73 (Q): CB 28.754 28.754 28.848 -0.094 RESID 73 (Q): H 8.139 8.139 7.763 0.376 RESID 74 (H): N 117.140 117.140 116.927 0.213 RESID 74 (H): HA 5.015 5.015 4.615 0.400 RESID 74 (H): C 174.206 174.206 175.908 -1.702 RESID 74 (H): CA 57.692 57.692 56.620 1.073 RESID 74 (H): CB 32.739 32.739 29.721 3.018 RESID 74 (H): H 7.628 7.628 7.518 0.110 RESID 75 (R): N 115.977 115.977 118.367 -2.390 RESID 75 (R): HA 3.699 3.699 4.195 -0.496 RESID 75 (R): C 176.493 176.493 175.714 0.779 RESID 75 (R): CA 57.925 57.925 56.669 1.256 RESID 75 (R): CB 30.179 30.179 30.730 -0.551 RESID 75 (R): H 7.415 7.415 7.827 -0.412 RESID 76 (E): N 123.649 123.649 121.954 1.695 RESID 76 (E): HA 3.955 3.955 4.145 -0.190 RESID 76 (E): C 177.401 177.401 177.327 0.074 RESID 76 (E): CA 58.208 58.208 57.572 0.636 RESID 76 (E): CB 28.668 28.668 29.422 -0.754 RESID 76 (E): H 8.094 8.094 7.281 0.813 RESID 77 (G): N 114.787 114.787 114.075 0.712 RESID 77 (G): C 174.193 174.193 174.775 -0.582 RESID 77 (G): CA 45.502 45.502 46.439 -0.937 RESID 77 (G): H 8.831 8.831 9.104 -0.273 RESID 78 (M): N 115.494 115.494 116.680 -1.186 RESID 78 (M): HA 4.608 4.608 4.493 0.115 RESID 78 (M): C 175.808 175.808 175.089 0.719 RESID 78 (M): CA 53.865 53.865 55.009 -1.144 RESID 78 (M): CB 33.146 33.146 34.096 -0.950 RESID 78 (M): H 7.320 7.320 7.480 -0.160 RESID 79 (L): N 116.112 116.112 120.054 -3.942 RESID 79 (L): HA 5.083 5.083 4.663 0.420 RESID 79 (L): C 175.580 175.580 174.673 0.907 RESID 79 (L): CA 52.710 52.710 53.895 -1.185 RESID 79 (L): CB 46.268 46.268 45.253 1.015 RESID 79 (L): H 6.783 6.783 7.535 -0.752 RESID 80 (F): N 121.484 121.484 120.434 1.050 RESID 80 (F): HA 4.773 4.773 4.932 -0.159 RESID 80 (F): C 174.354 174.354 173.651 0.703 RESID 80 (F): CA 56.225 56.225 55.561 0.664 RESID 80 (F): CB 42.377 42.377 41.203 1.174 RESID 80 (F): H 9.296 9.296 8.259 1.037 RESID 81 (I): N 123.854 123.854 120.502 3.352 RESID 81 (I): HA 4.088 4.088 4.326 -0.238 RESID 81 (I): C 176.829 176.829 176.218 0.611 RESID 81 (I): CA 60.636 60.636 60.525 0.111 RESID 81 (I): CB 37.486 37.486 37.404 0.082 RESID 81 (I): H 8.798 8.798 8.447 0.351 RESID 82 (S): N 124.730 124.730 122.944 1.786 RESID 82 (S): HA 4.530 4.530 4.560 -0.030 RESID 82 (S): C 177.460 177.460 175.889 1.571 RESID 82 (S): CA 58.180 58.180 58.349 -0.169 RESID 82 (S): CB 64.054 64.054 64.544 -0.490 RESID 82 (S): H 8.898 8.898 8.975 -0.077 RESID 83 (K): N 129.518 129.518 126.795 2.723 RESID 83 (K): HA 4.198 4.198 4.212 -0.014 RESID 83 (K): C 177.173 177.173 177.292 -0.119 RESID 83 (K): CA 57.848 57.848 58.774 -0.926 RESID 83 (K): CB 32.376 32.376 32.569 -0.193 RESID 83 (K): H 9.269 9.269 8.757 0.512 RESID 84 (L): N 120.539 120.539 119.587 0.952 RESID 84 (L): HA 4.284 4.284 4.267 0.017 RESID 84 (L): C 178.443 178.443 178.355 0.088 RESID 84 (L): CA 56.827 56.827 56.841 -0.014 RESID 84 (L): CB 41.901 41.901 42.613 -0.712 RESID 84 (L): H 8.364 8.364 7.780 0.584 RESID 85 (D): N 114.333 114.333 116.193 -1.860 RESID 85 (D): HA 4.737 4.737 4.790 -0.053 RESID 85 (D): C 177.413 177.413 176.785 0.628 RESID 85 (D): CA 53.056 53.056 54.136 -1.080 RESID 85 (D): CB 42.065 42.065 41.858 0.207 RESID 85 (D): H 7.326 7.326 7.827 -0.501 RESID 86 (G): N 108.607 108.607 107.486 1.121 RESID 86 (G): C 174.036 174.036 174.217 -0.181 RESID 86 (G): CA 46.037 46.037 45.654 0.383 RESID 86 (G): H 7.901 7.901 7.764 0.137 RESID 87 (R): N 120.598 120.598 119.113 1.485 RESID 87 (R): HA 4.345 4.345 4.501 -0.156 RESID 87 (R): C 175.968 175.968 176.431 -0.463 RESID 87 (R): CA 56.810 56.810 55.114 1.696 RESID 87 (R): CB 31.934 31.934 31.704 0.230 RESID 87 (R): H 7.948 7.948 7.685 0.263 RESID 88 (L): N 126.752 126.752 123.653 3.099 RESID 88 (L): HA 4.576 4.576 4.655 -0.079 RESID 88 (L): C 176.060 176.060 176.224 -0.164 RESID 88 (L): CA 55.558 55.558 55.728 -0.170 RESID 88 (L): CB 42.815 42.815 41.944 0.871 RESID 88 (L): H 8.968 8.968 9.315 -0.347 RESID 89 (S): N 118.859 118.859 119.121 -0.262 RESID 89 (S): HA 6.146 6.146 5.145 1.001 RESID 89 (S): C 174.338 174.338 173.471 0.867 RESID 89 (S): CA 56.311 56.311 56.304 0.007 RESID 89 (S): CB 67.072 67.072 65.774 1.298 RESID 89 (S): H 9.083 9.083 9.013 0.070 RESID 90 (C): N 128.907 128.907 124.343 4.564 RESID 90 (C): HA 5.815 5.815 5.394 0.421 RESID 90 (C): C 176.386 176.386 177.155 -0.769 RESID 90 (C): CA 58.908 58.908 56.040 2.868 RESID 90 (C): CB 29.444 29.444 29.945 -0.501 RESID 90 (C): H 10.389 10.389 8.304 2.085 RESID 91 (T): N 108.692 108.692 111.961 -3.269 RESID 91 (T): HA 4.398 4.398 4.442 -0.044 RESID 91 (T): C 175.912 175.912 175.068 0.844 RESID 91 (T): CA 63.576 63.576 63.846 -0.270 RESID 91 (T): CB 69.172 69.172 68.259 0.913 RESID 91 (T): H 8.435 8.435 8.441 -0.006 RESID 92 (E): N 123.418 123.418 119.324 4.094 RESID 92 (E): HA 4.280 4.280 4.402 -0.122 RESID 92 (E): C 175.937 175.937 176.341 -0.404 RESID 92 (E): CA 56.582 56.582 56.154 0.428 RESID 92 (E): CB 28.887 28.887 29.055 -0.168 RESID 92 (E): H 8.626 8.626 7.690 0.936 RESID 93 (H): N 117.178 117.178 118.250 -1.072 RESID 93 (H): HA 4.789 4.789 4.866 -0.077 RESID 93 (H): C 174.016 174.016 174.205 -0.189 RESID 93 (H): CA 54.275 54.275 54.562 -0.287 RESID 93 (H): CB 29.373 29.373 29.389 -0.016 RESID 93 (H): H 7.244 7.244 7.610 -0.366 N HA C CA CB H RESID 3 (M): 0.099 0.051 -1.242 -2.533 -0.155 0.408 RESID 4 (E): 7.250 -0.267 -0.689 -0.069 -1.535 -0.110 RESID 5 (R): 2.794 -0.354 1.181 1.038 -1.324 0.001 RESID 6 (E): 1.191 0.141 -1.024 0.232 -0.027 -0.033 RESID 7 (D): -4.741 -0.264 0.223 -0.721 1.051 -0.241 RESID 8 (E): -2.380 -0.348 -0.671 -0.585 -0.129 -0.363 RESID 9 (C): -1.031 -0.519 2.479 -0.328 5.226 -0.380 RESID 10 (F): 3.120 0.588 0.291 -4.885 -1.122 0.515 RESID 11 (S): -0.172 0.053 0.817 1.394 0.493 0.443 RESID 12 (C): 0.770 0.304 1.105 -0.367 2.137 0.722 RESID 13 (G): 5.441 ----- -0.374 1.056 ----- -0.272 RESID 14 (D): 1.349 0.353 1.325 -0.493 -0.674 0.734 RESID 15 (A): 0.235 0.173 0.581 -0.313 -1.015 0.116 RESID 16 (G): 0.317 ----- -1.261 0.563 ----- 0.058 RESID 17 (Q): 5.051 0.307 1.131 -0.481 -0.731 0.435 RESID 18 (L): 4.692 -0.299 0.772 0.503 0.501 0.341 RESID 19 (V): -1.305 0.089 1.150 -0.560 -1.179 0.644 RESID 20 (S): -4.060 0.273 0.627 -0.035 -0.158 0.273 RESID 21 (C): 2.514 -0.271 ----- 1.976 3.589 -0.432 RESID 22 (K): -0.783 0.243 1.727 ----- ----- -0.019 RESID 23 (K): 10.840 -0.396 ----- 2.188 0.357 1.720 RESID 24 (P): ----- 0.067 -0.104 0.437 -0.160 ----- RESID 25 (G): 2.433 ----- -0.559 0.476 ----- 0.106 RESID 26 (C): 2.608 0.019 ----- 1.064 5.397 0.260 RESID 27 (P): ----- -0.117 0.579 0.923 1.394 ----- RESID 28 (K): 2.417 -0.330 1.216 0.818 -2.079 0.834 RESID 29 (V): -4.533 1.004 1.440 -1.297 -0.002 0.659 RESID 30 (Y): -4.986 1.152 2.818 0.615 2.794 0.180 RESID 31 (H): 2.627 -0.121 1.432 2.580 -0.143 0.925 RESID 32 (A): 2.906 -0.065 2.263 0.590 -1.657 0.834 RESID 33 (D): -3.457 0.166 0.469 -1.074 -0.493 0.249 RESID 34 (C): 3.904 -0.181 -0.491 3.617 2.695 -1.115 RESID 35 (L): -1.244 0.065 0.230 -0.941 1.101 -0.344 RESID 36 (N): 2.108 0.005 0.130 -0.195 0.780 0.256 RESID 37 (L): -1.054 0.038 0.901 -0.130 3.183 -0.574 RESID 38 (T): -2.322 0.056 -0.632 -1.990 0.023 0.729 RESID 39 (K): -2.483 0.027 0.348 -0.155 0.752 -0.396 RESID 40 (R): -2.869 -0.236 ----- 0.010 -0.326 -0.113 RESID 41 (P): ----- -0.368 0.571 0.082 -0.360 ----- RESID 42 (A): 0.489 -0.140 0.259 -0.032 0.250 0.185 RESID 43 (G): -2.623 ----- 0.491 0.931 ----- 0.121 RESID 44 (K): 0.161 -0.183 ----- 0.024 -1.309 0.123 RESID 45 (W): -3.800 -0.451 ----- 2.105 -1.432 -1.392 RESID 46 (E): -2.480 0.282 ----- -0.487 ----- -0.502 RESID 47 (C): 8.254 0.912 ----- ----- ----- 1.769 RESID 48 (P): ----- 0.445 0.326 -0.069 0.003 ----- RESID 49 (W): 4.640 0.727 3.781 -1.227 3.089 0.598 RESID 50 (H): -2.922 -0.285 0.318 1.089 -2.227 -0.439 RESID 51 (Q): -0.367 -0.391 -2.247 0.731 -0.165 -0.335 RESID 52 (C): -2.494 -0.465 1.422 -1.144 3.713 0.242 RESID 53 (D): 5.783 -0.260 0.164 0.730 0.092 0.255 RESID 54 (V): -0.051 -0.168 0.459 0.428 0.451 0.914 RESID 55 (C): 0.529 0.124 0.675 0.168 4.485 -0.532 RESID 56 (G): 3.140 ----- -0.213 0.762 ----- -0.019 RESID 57 (K): 1.885 -0.028 -0.891 1.335 -0.509 0.901 RESID 58 (E): 0.749 0.037 0.587 0.735 -0.214 -0.105 RESID 59 (A): -1.956 -0.998 -0.399 0.278 -0.590 -0.689 RESID 60 (A): -2.528 0.038 -0.621 -0.319 2.487 -0.212 RESID 61 (S): 0.393 0.484 -0.944 1.453 1.615 -0.281 RESID 62 (F): 4.151 -0.183 -0.655 1.711 0.110 0.429 RESID 63 (C): 1.007 -0.249 -0.063 1.957 2.184 0.175 RESID 64 (E): -5.515 0.123 1.355 1.416 1.014 -0.240 RESID 65 (M): 6.115 -0.252 -1.289 0.908 -1.988 2.129 RESID 66 (C): 12.973 -1.294 ----- 0.464 1.978 0.425 RESID 67 (P): ----- -0.003 0.344 1.046 -0.166 ----- RESID 68 (S): 5.043 0.678 0.101 1.778 0.756 1.122 RESID 69 (S): -5.568 -0.137 -1.235 -0.422 -0.807 -0.045 RESID 70 (F): -4.712 1.048 0.913 0.341 2.418 -0.574 RESID 71 (C): 2.488 -0.174 -1.687 1.707 -0.002 0.845 RESID 72 (K): -1.347 -0.181 -1.247 0.564 0.255 0.081 RESID 73 (Q): 1.627 -0.114 -0.529 0.369 -0.094 0.376 RESID 74 (H): 0.213 0.400 -1.702 1.073 3.018 0.110 RESID 75 (R): -2.390 -0.496 0.779 1.256 -0.551 -0.412 RESID 76 (E): 1.695 -0.190 0.074 0.636 -0.754 0.813 RESID 77 (G): 0.712 ----- -0.582 -0.937 ----- -0.273 RESID 78 (M): -1.186 0.115 0.719 -1.144 -0.950 -0.160 RESID 79 (L): -3.942 0.420 0.907 -1.185 1.015 -0.752 RESID 80 (F): 1.050 -0.159 0.703 0.664 1.174 1.037 RESID 81 (I): 3.352 -0.238 0.611 0.111 0.082 0.351 RESID 82 (S): 1.786 -0.030 1.571 -0.169 -0.490 -0.077 RESID 83 (K): 2.723 -0.014 -0.119 -0.926 -0.193 0.512 RESID 84 (L): 0.952 0.017 0.088 -0.014 -0.712 0.584 RESID 85 (D): -1.860 -0.053 0.628 -1.080 0.207 -0.501 RESID 86 (G): 1.121 ----- -0.181 0.383 ----- 0.137 RESID 87 (R): 1.485 -0.156 -0.463 1.696 0.230 0.263 RESID 88 (L): 3.099 -0.079 -0.164 -0.170 0.871 -0.347 RESID 89 (S): -0.262 1.001 0.867 0.007 1.298 0.070 RESID 90 (C): 4.564 0.421 -0.769 2.868 -0.501 2.085 RESID 91 (T): -3.269 -0.044 0.844 -0.270 0.913 -0.006 RESID 92 (E): 4.094 -0.122 -0.404 0.428 -0.168 0.936 RESID 93 (H): -1.072 -0.077 -0.189 -0.287 -0.016 -0.366 DATA CS_STAT_INFO N RMS: 3.568 ppm Count: 87 Average Difference: -0.738 +/- 3.511 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 99 Average Difference: -0.050 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 83 Average Difference: -0.265 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 90 Average Difference: -0.286 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.662 ppm Count: 82 Average Difference: -0.490 +/- 1.598 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 87 Average Difference: -0.190 +/- 0.625 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 123.614 0.889 RESID 2 (A): HA 4.337 4.337 4.436 -0.099 RESID 2 (A): C 177.688 177.688 177.319 0.369 RESID 2 (A): CA 52.598 52.598 52.001 0.597 RESID 2 (A): CB 19.375 19.375 18.567 0.808 RESID 2 (A): H 8.639 8.639 8.276 0.363 RESID 3 (M): N 120.183 120.183 121.678 -1.495 RESID 3 (M): HA 4.402 4.402 4.169 0.233 RESID 3 (M): C 176.072 176.072 174.844 1.228 RESID 3 (M): CA 55.636 55.636 55.371 0.265 RESID 3 (M): CB 32.936 32.936 31.454 1.482 RESID 3 (M): H 8.483 8.483 8.468 0.015 RESID 4 (E): N 123.573 123.573 122.124 1.449 RESID 4 (E): HA 4.255 4.255 4.167 0.088 RESID 4 (E): C 175.719 175.719 175.856 -0.137 RESID 4 (E): CA 56.516 56.516 56.706 -0.190 RESID 4 (E): CB 30.209 30.209 30.104 0.105 RESID 4 (E): H 8.417 8.417 8.494 -0.077 RESID 5 (R): N 121.879 121.879 127.437 -5.558 RESID 5 (R): HA 4.327 4.327 4.085 0.242 RESID 5 (R): C 175.991 175.991 176.503 -0.512 RESID 5 (R): CA 55.879 55.879 56.375 -0.496 RESID 5 (R): CB 31.336 31.336 31.020 0.316 RESID 5 (R): H 8.099 8.099 8.398 -0.299 RESID 6 (E): N 124.508 124.508 124.574 -0.066 RESID 6 (E): HA 4.245 4.245 4.173 0.072 RESID 6 (E): C 174.941 174.941 176.451 -1.510 RESID 6 (E): CA 56.775 56.775 56.648 0.127 RESID 6 (E): CB 30.421 30.421 30.509 -0.088 RESID 6 (E): H 8.560 8.560 8.429 0.131 RESID 7 (D): N 117.067 117.067 121.317 -4.250 RESID 7 (D): HA 4.520 4.520 4.640 -0.120 RESID 7 (D): C 174.744 174.744 174.762 -0.018 RESID 7 (D): CA 53.697 53.697 53.560 0.137 RESID 7 (D): CB 42.222 42.222 40.797 1.425 RESID 7 (D): H 8.237 8.237 8.434 -0.197 RESID 8 (E): N 116.268 116.268 118.372 -2.104 RESID 8 (E): HA 4.083 4.083 4.423 -0.340 RESID 8 (E): C 173.257 173.257 173.832 -0.575 RESID 8 (E): CA 54.382 54.382 54.775 -0.393 RESID 8 (E): CB 32.438 32.438 32.634 -0.196 RESID 8 (E): H 7.005 7.005 7.389 -0.384 RESID 9 (C): N 124.211 124.211 124.423 -0.212 RESID 9 (C): HA 4.157 4.157 4.779 -0.622 RESID 9 (C): C 178.384 178.384 175.889 2.495 RESID 9 (C): CA 57.640 57.640 57.852 -0.212 RESID 9 (C): CB 31.396 31.396 26.000 5.396 RESID 9 (C): H 8.220 8.220 8.688 -0.468 RESID 10 (F): N 131.759 131.759 128.162 3.597 RESID 10 (F): HA 4.695 4.695 4.154 0.541 RESID 10 (F): C 176.194 176.194 175.826 0.368 RESID 10 (F): CA 55.935 55.935 60.808 -4.873 RESID 10 (F): CB 38.279 38.279 39.411 -1.132 RESID 10 (F): H 8.765 8.765 8.141 0.624 RESID 11 (S): N 114.027 114.027 114.216 -0.189 RESID 11 (S): HA 4.331 4.331 4.234 0.097 RESID 11 (S): C 175.836 175.836 175.232 0.604 RESID 11 (S): CA 61.956 61.956 60.608 1.348 RESID 11 (S): CB 63.774 63.774 63.268 0.506 RESID 11 (S): H 8.686 8.686 8.163 0.523 RESID 12 (C): N 118.224 118.224 117.157 1.067 RESID 12 (C): HA 5.121 5.121 4.823 0.298 RESID 12 (C): C 176.817 176.817 175.585 1.232 RESID 12 (C): CA 58.693 58.693 59.063 -0.370 RESID 12 (C): CB 32.837 32.837 30.549 2.288 RESID 12 (C): H 8.195 8.195 7.516 0.679 RESID 13 (G): N 114.509 114.509 109.078 5.431 RESID 13 (G): C 173.093 173.093 173.354 -0.261 RESID 13 (G): CA 46.346 46.346 45.338 1.008 RESID 13 (G): H 8.385 8.385 8.625 -0.240 RESID 14 (D): N 122.123 122.123 119.750 2.373 RESID 14 (D): HA 5.294 5.294 4.947 0.347 RESID 14 (D): C 176.111 176.111 174.530 1.581 RESID 14 (D): CA 53.304 53.304 53.586 -0.282 RESID 14 (D): CB 43.175 43.175 44.803 -1.628 RESID 14 (D): H 8.512 8.512 7.721 0.791 RESID 15 (A): N 123.765 123.765 122.530 1.235 RESID 15 (A): HA 4.679 4.679 4.677 0.002 RESID 15 (A): C 177.375 177.375 176.447 0.928 RESID 15 (A): CA 51.216 51.216 51.652 -0.436 RESID 15 (A): CB 19.842 19.842 21.194 -1.352 RESID 15 (A): H 8.538 8.538 8.423 0.115 RESID 16 (G): N 108.898 108.898 110.659 -1.761 RESID 16 (G): C 172.132 172.132 173.530 -1.398 RESID 16 (G): CA 45.320 45.320 46.071 -0.751 RESID 16 (G): H 8.304 8.304 8.124 0.180 RESID 17 (Q): N 125.473 125.473 123.733 1.740 RESID 17 (Q): HA 4.359 4.359 4.465 -0.106 RESID 17 (Q): C 175.263 175.263 175.024 0.239 RESID 17 (Q): CA 55.779 55.779 55.415 0.364 RESID 17 (Q): CB 27.927 27.927 28.201 -0.274 RESID 17 (Q): H 8.887 8.887 8.493 0.394 RESID 18 (L): N 127.246 127.246 126.003 1.243 RESID 18 (L): HA 4.714 4.714 5.086 -0.372 RESID 18 (L): C 177.078 177.078 176.292 0.786 RESID 18 (L): CA 53.755 53.755 53.519 0.236 RESID 18 (L): CB 44.191 44.191 43.715 0.476 RESID 18 (L): H 8.322 8.322 8.036 0.286 RESID 19 (V): N 121.280 121.280 122.931 -1.651 RESID 19 (V): HA 4.547 4.547 4.414 0.133 RESID 19 (V): C 175.238 175.238 174.199 1.039 RESID 19 (V): CA 59.975 59.975 59.989 -0.014 RESID 19 (V): CB 33.809 33.809 34.733 -0.924 RESID 19 (V): H 9.789 9.789 9.158 0.631 RESID 20 (S): N 118.562 118.562 123.440 -4.878 RESID 20 (S): HA 5.062 5.062 4.611 0.451 RESID 20 (S): C 174.439 174.439 174.088 0.351 RESID 20 (S): CA 57.132 57.132 57.431 -0.299 RESID 20 (S): CB 64.811 64.811 64.264 0.547 RESID 20 (S): H 8.638 8.638 8.476 0.162 RESID 21 (C): N 125.432 125.432 124.558 0.874 RESID 21 (C): HA 4.311 4.311 4.539 -0.228 RESID 21 (C): CA 61.656 61.656 59.538 2.118 RESID 21 (C): CB 31.029 31.029 28.195 2.834 RESID 21 (C): H 8.132 8.132 8.145 -0.013 RESID 22 (K): N 125.587 125.587 127.448 -1.861 RESID 22 (K): HA 4.648 4.648 4.420 0.228 RESID 22 (K): C 177.460 177.460 176.146 1.314 RESID 22 (K): H 8.294 8.294 8.255 0.039 RESID 23 (K): N 130.703 130.703 122.453 8.250 RESID 23 (K): HA 4.385 4.385 4.703 -0.318 RESID 23 (K): CA 55.222 55.222 53.482 1.740 RESID 23 (K): CB 33.949 33.949 33.485 0.464 RESID 23 (K): H 9.496 9.496 7.359 2.137 RESID 24 (P): HA 4.198 4.198 4.209 -0.011 RESID 24 (P): C 177.835 177.835 177.269 0.566 RESID 24 (P): CA 64.454 64.454 64.209 0.245 RESID 24 (P): CB 31.420 31.420 31.283 0.137 RESID 25 (G): N 114.246 114.246 111.710 2.536 RESID 25 (G): C 173.630 173.630 173.945 -0.315 RESID 25 (G): CA 45.200 45.200 44.764 0.436 RESID 25 (G): H 8.823 8.823 8.595 0.228 RESID 26 (C): N 126.002 126.002 122.498 3.504 RESID 26 (C): HA 5.014 5.014 5.031 -0.017 RESID 26 (C): CA 56.747 56.747 55.613 1.134 RESID 26 (C): CB 32.711 32.711 27.976 4.735 RESID 26 (C): H 8.076 8.076 7.920 0.156 RESID 27 (P): HA 4.802 4.802 4.593 0.208 RESID 27 (P): C 175.970 175.970 175.799 0.171 RESID 27 (P): CA 63.334 63.334 62.384 0.950 RESID 27 (P): CB 32.920 32.920 31.748 1.172 RESID 28 (K): N 121.413 121.413 120.676 0.737 RESID 28 (K): HA 3.889 3.889 4.133 -0.244 RESID 28 (K): C 175.961 175.961 174.410 1.551 RESID 28 (K): CA 55.327 55.327 56.239 -0.912 RESID 28 (K): CB 32.132 32.132 33.153 -1.021 RESID 28 (K): H 8.353 8.353 7.364 0.989 RESID 29 (V): N 115.183 115.183 121.744 -6.561 RESID 29 (V): HA 5.286 5.286 4.480 0.806 RESID 29 (V): C 174.480 174.480 173.291 1.189 RESID 29 (V): CA 58.616 58.616 60.138 -1.522 RESID 29 (V): CB 35.526 35.526 35.752 -0.226 RESID 29 (V): H 8.346 8.346 7.459 0.887 RESID 30 (Y): N 114.639 114.639 121.642 -7.003 RESID 30 (Y): HA 5.821 5.821 4.681 1.140 RESID 30 (Y): C 177.221 177.221 174.673 2.548 RESID 30 (Y): CA 56.989 56.989 56.425 0.564 RESID 30 (Y): CB 45.110 45.110 42.049 3.061 RESID 30 (Y): H 8.792 8.792 8.540 0.252 RESID 31 (H): N 121.470 121.470 119.089 2.381 RESID 31 (H): HA 4.890 4.890 5.237 -0.347 RESID 31 (H): C 177.595 177.595 176.466 1.129 RESID 31 (H): CA 58.141 58.141 55.493 2.648 RESID 31 (H): CB 30.737 30.737 30.719 0.018 RESID 31 (H): H 9.164 9.164 8.248 0.916 RESID 32 (A): N 129.786 129.786 126.574 3.212 RESID 32 (A): HA 3.829 3.829 3.924 -0.095 RESID 32 (A): C 180.494 180.494 178.602 1.892 RESID 32 (A): CA 56.044 56.044 55.730 0.314 RESID 32 (A): CB 17.179 17.179 18.778 -1.599 RESID 32 (A): H 9.768 9.768 8.482 1.286 RESID 33 (D): N 114.332 114.332 118.427 -4.095 RESID 33 (D): HA 4.521 4.521 4.368 0.153 RESID 33 (D): C 179.006 179.006 178.545 0.461 RESID 33 (D): CA 56.541 56.541 57.309 -0.768 RESID 33 (D): CB 40.316 40.316 40.723 -0.407 RESID 33 (D): H 8.832 8.832 8.536 0.296 RESID 34 (C): N 119.035 119.035 116.114 2.921 RESID 34 (C): HA 4.224 4.224 4.483 -0.259 RESID 34 (C): C 175.978 175.978 176.601 -0.623 RESID 34 (C): CA 63.491 63.491 59.559 3.932 RESID 34 (C): CB 28.925 28.925 26.653 2.272 RESID 34 (C): H 7.364 7.364 8.476 -1.112 RESID 35 (L): N 118.363 118.363 119.502 -1.139 RESID 35 (L): HA 4.404 4.404 4.311 0.093 RESID 35 (L): C 176.327 176.327 176.704 -0.377 RESID 35 (L): CA 53.966 53.966 54.843 -0.876 RESID 35 (L): CB 42.982 42.982 42.059 0.923 RESID 35 (L): H 7.135 7.135 7.721 -0.586 RESID 36 (N): N 116.501 116.501 116.452 0.049 RESID 36 (N): HA 4.461 4.461 4.448 0.013 RESID 36 (N): C 175.075 175.075 174.997 0.078 RESID 36 (N): CA 54.055 54.055 53.966 0.089 RESID 36 (N): CB 37.552 37.552 37.578 -0.026 RESID 36 (N): H 7.974 7.974 7.766 0.208 RESID 37 (L): N 119.139 119.139 120.706 -1.567 RESID 37 (L): HA 4.472 4.472 4.443 0.029 RESID 37 (L): C 178.114 178.114 177.193 0.921 RESID 37 (L): CA 54.421 54.421 54.775 -0.354 RESID 37 (L): CB 42.937 42.937 39.901 3.037 RESID 37 (L): H 7.953 7.953 8.472 -0.519 RESID 38 (T): N 113.698 113.698 116.588 -2.890 RESID 38 (T): HA 4.224 4.224 4.180 0.044 RESID 38 (T): C 174.325 174.325 174.936 -0.611 RESID 38 (T): CA 62.608 62.608 64.626 -2.018 RESID 38 (T): CB 69.163 69.163 69.180 -0.017 RESID 38 (T): H 8.465 8.465 7.853 0.612 RESID 39 (K): N 120.070 120.070 122.526 -2.456 RESID 39 (K): HA 4.383 4.383 4.420 -0.037 RESID 39 (K): C 175.570 175.570 175.440 0.130 RESID 39 (K): CA 54.864 54.864 55.328 -0.464 RESID 39 (K): CB 34.079 34.079 33.118 0.961 RESID 39 (K): H 7.595 7.595 8.136 -0.541 RESID 40 (R): N 123.383 123.383 124.644 -1.261 RESID 40 (R): HA 4.163 4.163 4.282 -0.119 RESID 40 (R): CA 54.474 54.474 54.982 -0.508 RESID 40 (R): CB 29.745 29.745 29.229 0.516 RESID 40 (R): H 8.372 8.372 8.433 -0.061 RESID 41 (P): HA 4.081 4.081 4.424 -0.343 RESID 41 (P): C 176.215 176.215 175.462 0.753 RESID 41 (P): CA 63.151 63.151 62.826 0.325 RESID 41 (P): CB 32.154 32.154 32.268 -0.114 RESID 42 (A): N 126.233 126.233 123.870 2.363 RESID 42 (A): HA 4.447 4.447 4.506 -0.059 RESID 42 (A): C 177.947 177.947 177.348 0.599 RESID 42 (A): CA 51.741 51.741 51.435 0.306 RESID 42 (A): CB 20.295 20.295 21.053 -0.758 RESID 42 (A): H 8.368 8.368 8.130 0.238 RESID 43 (G): N 108.071 108.071 111.350 -3.279 RESID 43 (G): C 174.630 174.630 174.380 0.250 RESID 43 (G): CA 45.871 45.871 45.688 0.183 RESID 43 (G): H 8.499 8.499 8.439 0.060 RESID 44 (K): N 123.859 123.859 125.867 -2.008 RESID 44 (K): HA 4.325 4.325 4.648 -0.323 RESID 44 (K): CA 56.012 56.012 55.422 0.590 RESID 44 (K): CB 31.307 31.307 32.829 -1.522 RESID 44 (K): H 8.485 8.485 8.332 0.153 RESID 45 (W): N 124.364 124.364 128.865 -4.501 RESID 45 (W): HA 4.317 4.317 4.835 -0.518 RESID 45 (W): CA 58.972 58.972 56.216 2.756 RESID 45 (W): CB 29.468 29.468 31.770 -2.303 RESID 45 (W): H 7.419 7.419 8.796 -1.377 RESID 46 (E): N 124.890 124.890 127.154 -2.264 RESID 46 (E): HA 4.623 4.623 4.322 0.301 RESID 46 (E): CA 53.864 53.864 54.258 -0.394 RESID 46 (E): H 7.623 7.623 8.136 -0.513 RESID 47 (C): N 130.384 130.384 121.468 8.916 RESID 47 (C): HA 4.623 4.623 3.734 0.889 RESID 47 (C): H 9.574 9.574 7.725 1.849 RESID 48 (P): HA 4.704 4.704 4.242 0.462 RESID 48 (P): C 177.973 177.973 177.585 0.388 RESID 48 (P): CA 64.380 64.380 64.470 -0.090 RESID 48 (P): CB 31.545 31.545 31.476 0.069 RESID 49 (W): N 124.314 124.314 120.172 4.142 RESID 49 (W): HA 5.248 5.248 4.679 0.569 RESID 49 (W): C 179.054 179.054 175.206 3.848 RESID 49 (W): CA 56.304 56.304 57.333 -1.029 RESID 49 (W): CB 31.375 31.375 28.296 3.079 RESID 49 (W): H 8.504 8.504 7.911 0.593 RESID 50 (H): N 110.531 110.531 112.861 -2.330 RESID 50 (H): HA 4.479 4.479 4.788 -0.309 RESID 50 (H): C 175.070 175.070 174.546 0.524 RESID 50 (H): CA 56.068 56.068 54.596 1.472 RESID 50 (H): CB 28.267 28.267 30.239 -1.972 RESID 50 (H): H 7.178 7.178 7.755 -0.577 RESID 51 (Q): N 118.176 118.176 118.619 -0.443 RESID 51 (Q): HA 4.638 4.638 5.042 -0.404 RESID 51 (Q): C 172.785 172.785 175.104 -2.319 RESID 51 (Q): CA 54.266 54.266 53.712 0.555 RESID 51 (Q): CB 30.779 30.779 30.724 0.055 RESID 51 (Q): H 7.243 7.243 7.593 -0.350 RESID 52 (C): N 123.532 123.532 127.187 -3.655 RESID 52 (C): HA 4.049 4.049 4.471 -0.422 RESID 52 (C): C 177.807 177.807 176.303 1.504 RESID 52 (C): CA 58.257 58.257 59.438 -1.181 RESID 52 (C): CB 31.165 31.165 27.317 3.849 RESID 52 (C): H 9.344 9.344 9.224 0.120 RESID 53 (D): N 134.328 134.328 128.577 5.751 RESID 53 (D): HA 4.190 4.190 4.394 -0.204 RESID 53 (D): C 176.732 176.732 176.825 -0.093 RESID 53 (D): CA 57.384 57.384 56.852 0.532 RESID 53 (D): CB 41.122 41.122 41.020 0.102 RESID 53 (D): H 9.185 9.185 8.821 0.364 RESID 54 (V): N 119.653 119.653 119.166 0.487 RESID 54 (V): HA 3.877 3.877 3.908 -0.031 RESID 54 (V): C 177.243 177.243 176.941 0.302 RESID 54 (V): CA 65.092 65.092 64.653 0.439 RESID 54 (V): CB 33.012 33.012 32.703 0.310 RESID 54 (V): H 8.796 8.796 8.047 0.749 RESID 55 (C): N 115.992 115.992 113.924 2.068 RESID 55 (C): HA 5.112 5.112 5.008 0.104 RESID 55 (C): C 176.818 176.818 176.060 0.758 RESID 55 (C): CA 58.337 58.337 57.227 1.110 RESID 55 (C): CB 34.324 34.324 30.370 3.954 RESID 55 (C): H 7.604 7.604 8.035 -0.431 RESID 56 (G): N 114.227 114.227 110.530 3.697 RESID 56 (G): C 173.824 173.824 174.450 -0.626 RESID 56 (G): CA 46.409 46.409 45.763 0.646 RESID 56 (G): H 8.548 8.548 8.688 -0.140 RESID 57 (K): N 122.126 122.126 120.224 1.902 RESID 57 (K): HA 4.412 4.412 4.496 -0.084 RESID 57 (K): C 175.055 175.055 175.828 -0.773 RESID 57 (K): CA 56.717 56.717 55.288 1.429 RESID 57 (K): CB 33.143 33.143 33.932 -0.789 RESID 57 (K): H 8.314 8.314 7.501 0.813 RESID 58 (E): N 120.782 120.782 118.714 2.068 RESID 58 (E): HA 4.153 4.153 4.415 -0.262 RESID 58 (E): C 176.662 176.662 175.991 0.671 RESID 58 (E): CA 57.913 57.913 57.139 0.774 RESID 58 (E): CB 29.825 29.825 29.747 0.078 RESID 58 (E): H 8.502 8.502 8.519 -0.017 RESID 59 (A): N 127.052 127.052 126.179 0.873 RESID 59 (A): HA 3.402 3.402 4.537 -1.135 RESID 59 (A): C 175.529 175.529 175.942 -0.413 RESID 59 (A): CA 52.238 52.238 50.996 1.242 RESID 59 (A): CB 19.006 19.006 20.373 -1.367 RESID 59 (A): H 7.812 7.812 8.266 -0.454 RESID 60 (A): N 122.703 122.703 124.384 -1.681 RESID 60 (A): HA 4.473 4.473 4.467 0.006 RESID 60 (A): C 176.087 176.087 176.699 -0.612 RESID 60 (A): CA 51.930 51.930 52.355 -0.425 RESID 60 (A): CB 23.146 23.146 20.544 2.602 RESID 60 (A): H 8.356 8.356 8.516 -0.160 RESID 61 (S): N 114.279 114.279 113.905 0.374 RESID 61 (S): HA 4.637 4.637 4.146 0.491 RESID 61 (S): C 171.865 171.865 172.608 -0.743 RESID 61 (S): CA 58.060 58.060 56.782 1.278 RESID 61 (S): CB 66.719 66.719 65.404 1.315 RESID 61 (S): H 7.427 7.427 7.607 -0.180 RESID 62 (F): N 123.075 123.075 119.518 3.557 RESID 62 (F): HA 4.342 4.342 4.536 -0.194 RESID 62 (F): C 174.547 174.547 175.358 -0.811 RESID 62 (F): CA 57.701 57.701 56.011 1.690 RESID 62 (F): CB 41.207 41.207 41.114 0.094 RESID 62 (F): H 8.193 8.193 7.756 0.437 RESID 63 (C): N 126.326 126.326 125.133 1.193 RESID 63 (C): HA 4.297 4.297 4.670 -0.373 RESID 63 (C): C 176.289 176.289 176.397 -0.108 RESID 63 (C): CA 61.098 61.098 58.635 2.463 RESID 63 (C): CB 29.621 29.621 27.597 2.024 RESID 63 (C): H 9.106 9.106 8.819 0.287 RESID 64 (E): N 124.601 124.601 129.707 -5.106 RESID 64 (E): HA 4.887 4.887 4.758 0.129 RESID 64 (E): C 177.682 177.682 176.560 1.122 RESID 64 (E): CA 58.619 58.619 56.963 1.656 RESID 64 (E): CB 30.567 30.567 29.606 0.961 RESID 64 (E): H 8.911 8.911 9.433 -0.522 RESID 65 (M): N 121.669 121.669 116.960 4.709 RESID 65 (M): HA 4.536 4.536 4.823 -0.287 RESID 65 (M): C 173.906 173.906 175.256 -1.350 RESID 65 (M): CA 56.157 56.157 55.390 0.767 RESID 65 (M): CB 33.770 33.770 34.545 -0.775 RESID 65 (M): H 9.972 9.972 7.962 2.010 RESID 66 (C): N 127.827 127.827 114.710 13.117 RESID 66 (C): HA 3.424 3.424 4.811 -1.387 RESID 66 (C): CA 57.581 57.581 57.120 0.461 RESID 66 (C): CB 29.900 29.900 28.781 1.119 RESID 66 (C): H 8.286 8.286 7.984 0.302 RESID 67 (P): HA 4.660 4.660 4.364 0.296 RESID 67 (P): C 176.387 176.387 176.056 0.331 RESID 67 (P): CA 64.462 64.462 63.392 1.070 RESID 67 (P): CB 31.018 31.018 31.170 -0.152 RESID 68 (S): N 122.983 122.983 117.147 5.836 RESID 68 (S): HA 5.148 5.148 4.567 0.581 RESID 68 (S): C 173.421 173.421 173.445 -0.024 RESID 68 (S): CA 59.799 59.799 57.726 2.073 RESID 68 (S): CB 64.047 64.047 63.795 0.251 RESID 68 (S): H 8.864 8.864 7.703 1.161 RESID 69 (S): N 115.147 115.147 120.642 -5.495 RESID 69 (S): HA 4.443 4.443 4.643 -0.200 RESID 69 (S): C 171.436 171.436 172.393 -0.957 RESID 69 (S): CA 56.585 56.585 56.687 -0.102 RESID 69 (S): CB 63.959 63.959 65.633 -1.674 RESID 69 (S): H 7.874 7.874 8.133 -0.259 RESID 70 (F): N 112.477 112.477 116.284 -3.807 RESID 70 (F): HA 6.052 6.052 5.012 1.040 RESID 70 (F): C 176.905 176.905 175.704 1.201 RESID 70 (F): CA 57.026 57.026 56.865 0.161 RESID 70 (F): CB 45.774 45.774 43.567 2.207 RESID 70 (F): H 8.192 8.192 8.604 -0.412 RESID 71 (C): N 121.843 121.843 119.981 1.862 RESID 71 (C): HA 4.806 4.806 4.906 -0.100 RESID 71 (C): C 174.332 174.332 175.833 -1.501 RESID 71 (C): CA 58.618 58.618 56.879 1.739 RESID 71 (C): CB 30.249 30.249 30.407 -0.157 RESID 71 (C): H 9.511 9.511 8.748 0.763 RESID 72 (K): N 118.091 118.091 119.792 -1.701 RESID 72 (K): HA 3.679 3.679 3.833 -0.154 RESID 72 (K): C 177.831 177.831 179.399 -1.568 RESID 72 (K): CA 60.445 60.445 60.220 0.225 RESID 72 (K): CB 32.277 32.277 32.075 0.202 RESID 72 (K): H 8.804 8.804 8.685 0.118 RESID 73 (Q): N 118.381 118.381 116.527 1.854 RESID 73 (Q): HA 4.078 4.078 4.072 0.006 RESID 73 (Q): C 177.491 177.491 177.460 0.031 RESID 73 (Q): CA 57.894 57.894 58.018 -0.124 RESID 73 (Q): CB 28.754 28.754 28.566 0.188 RESID 73 (Q): H 8.139 8.139 8.014 0.125 RESID 74 (H): N 117.140 117.140 114.132 3.008 RESID 74 (H): HA 5.015 5.015 4.679 0.336 RESID 74 (H): C 174.206 174.206 175.618 -1.412 RESID 74 (H): CA 57.692 57.692 55.700 1.992 RESID 74 (H): CB 32.739 32.739 30.098 2.641 RESID 74 (H): H 7.628 7.628 7.343 0.285 RESID 75 (R): N 115.977 115.977 118.217 -2.240 RESID 75 (R): HA 3.699 3.699 4.272 -0.573 RESID 75 (R): C 176.493 176.493 175.666 0.827 RESID 75 (R): CA 57.925 57.925 57.681 0.244 RESID 75 (R): CB 30.179 30.179 31.146 -0.967 RESID 75 (R): H 7.415 7.415 7.692 -0.277 RESID 76 (E): N 123.649 123.649 121.174 2.475 RESID 76 (E): HA 3.955 3.955 4.095 -0.140 RESID 76 (E): C 177.401 177.401 177.239 0.162 RESID 76 (E): CA 58.208 58.208 57.492 0.716 RESID 76 (E): CB 28.668 28.668 29.328 -0.660 RESID 76 (E): H 8.094 8.094 7.868 0.226 RESID 77 (G): N 114.787 114.787 114.019 0.768 RESID 77 (G): C 174.193 174.193 175.398 -1.205 RESID 77 (G): CA 45.502 45.502 46.237 -0.735 RESID 77 (G): H 8.831 8.831 9.104 -0.273 RESID 78 (M): N 115.494 115.494 118.422 -2.928 RESID 78 (M): HA 4.608 4.608 4.621 -0.013 RESID 78 (M): C 175.808 175.808 174.931 0.877 RESID 78 (M): CA 53.865 53.865 54.755 -0.890 RESID 78 (M): CB 33.146 33.146 33.914 -0.768 RESID 78 (M): H 7.320 7.320 7.453 -0.133 RESID 79 (L): N 116.112 116.112 120.164 -4.052 RESID 79 (L): HA 5.083 5.083 4.773 0.310 RESID 79 (L): C 175.580 175.580 174.722 0.858 RESID 79 (L): CA 52.710 52.710 53.858 -1.148 RESID 79 (L): CB 46.268 46.268 45.080 1.188 RESID 79 (L): H 6.783 6.783 7.911 -1.128 RESID 80 (F): N 121.484 121.484 121.259 0.225 RESID 80 (F): HA 4.773 4.773 4.939 -0.166 RESID 80 (F): C 174.354 174.354 173.568 0.786 RESID 80 (F): CA 56.225 56.225 55.646 0.579 RESID 80 (F): CB 42.377 42.377 41.346 1.031 RESID 80 (F): H 9.296 9.296 8.492 0.804 RESID 81 (I): N 123.854 123.854 121.008 2.846 RESID 81 (I): HA 4.088 4.088 4.642 -0.554 RESID 81 (I): C 176.829 176.829 176.492 0.337 RESID 81 (I): CA 60.636 60.636 60.329 0.307 RESID 81 (I): CB 37.486 37.486 37.454 0.032 RESID 81 (I): H 8.798 8.798 8.477 0.321 RESID 82 (S): N 124.730 124.730 122.724 2.006 RESID 82 (S): HA 4.530 4.530 4.585 -0.055 RESID 82 (S): C 177.460 177.460 175.075 2.385 RESID 82 (S): CA 58.180 58.180 58.518 -0.338 RESID 82 (S): CB 64.054 64.054 64.140 -0.086 RESID 82 (S): H 8.898 8.898 9.038 -0.140 RESID 83 (K): N 129.518 129.518 127.572 1.946 RESID 83 (K): HA 4.198 4.198 4.208 -0.010 RESID 83 (K): C 177.173 177.173 177.294 -0.121 RESID 83 (K): CA 57.848 57.848 58.620 -0.772 RESID 83 (K): CB 32.376 32.376 32.497 -0.121 RESID 83 (K): H 9.269 9.269 8.883 0.386 RESID 84 (L): N 120.539 120.539 119.919 0.620 RESID 84 (L): HA 4.284 4.284 4.257 0.027 RESID 84 (L): C 178.443 178.443 178.572 -0.129 RESID 84 (L): CA 56.827 56.827 57.044 -0.217 RESID 84 (L): CB 41.901 41.901 42.588 -0.687 RESID 84 (L): H 8.364 8.364 7.741 0.623 RESID 85 (D): N 114.333 114.333 115.743 -1.410 RESID 85 (D): HA 4.737 4.737 4.796 -0.059 RESID 85 (D): C 177.413 177.413 177.483 -0.070 RESID 85 (D): CA 53.056 53.056 54.712 -1.655 RESID 85 (D): CB 42.065 42.065 42.753 -0.688 RESID 85 (D): H 7.326 7.326 8.228 -0.902 RESID 86 (G): N 108.607 108.607 108.755 -0.148 RESID 86 (G): C 174.036 174.036 173.929 0.107 RESID 86 (G): CA 46.037 46.037 45.361 0.676 RESID 86 (G): H 7.901 7.901 8.176 -0.275 RESID 87 (R): N 120.598 120.598 119.803 0.795 RESID 87 (R): HA 4.345 4.345 4.510 -0.165 RESID 87 (R): C 175.968 175.968 176.409 -0.441 RESID 87 (R): CA 56.810 56.810 55.647 1.163 RESID 87 (R): CB 31.934 31.934 31.513 0.421 RESID 87 (R): H 7.948 7.948 7.740 0.208 RESID 88 (L): N 126.752 126.752 124.088 2.664 RESID 88 (L): HA 4.576 4.576 4.519 0.057 RESID 88 (L): C 176.060 176.060 175.947 0.113 RESID 88 (L): CA 55.558 55.558 55.708 -0.150 RESID 88 (L): CB 42.815 42.815 41.381 1.434 RESID 88 (L): H 8.968 8.968 9.300 -0.332 RESID 89 (S): N 118.859 118.859 119.854 -0.995 RESID 89 (S): HA 6.146 6.146 5.141 1.005 RESID 89 (S): C 174.338 174.338 173.498 0.840 RESID 89 (S): CA 56.311 56.311 56.183 0.128 RESID 89 (S): CB 67.072 67.072 65.707 1.365 RESID 89 (S): H 9.083 9.083 9.032 0.051 RESID 90 (C): N 128.907 128.907 124.644 4.263 RESID 90 (C): HA 5.815 5.815 5.414 0.401 RESID 90 (C): C 176.386 176.386 177.239 -0.853 RESID 90 (C): CA 58.908 58.908 56.149 2.759 RESID 90 (C): CB 29.444 29.444 30.273 -0.830 RESID 90 (C): H 10.389 10.389 8.346 2.043 RESID 91 (T): N 108.692 108.692 112.752 -4.060 RESID 91 (T): HA 4.398 4.398 4.447 -0.049 RESID 91 (T): C 175.912 175.912 174.965 0.947 RESID 91 (T): CA 63.576 63.576 64.156 -0.581 RESID 91 (T): CB 69.172 69.172 68.214 0.958 RESID 91 (T): H 8.435 8.435 8.578 -0.143 RESID 92 (E): N 123.418 123.418 120.146 3.272 RESID 92 (E): HA 4.280 4.280 4.330 -0.050 RESID 92 (E): C 175.937 175.937 175.990 -0.053 RESID 92 (E): CA 56.582 56.582 56.954 -0.372 RESID 92 (E): CB 28.887 28.887 29.749 -0.862 RESID 92 (E): H 8.626 8.626 7.761 0.865 RESID 93 (H): N 117.178 117.178 118.972 -1.794 RESID 93 (H): HA 4.789 4.789 4.813 -0.024 RESID 93 (H): C 174.016 174.016 174.365 -0.349 RESID 93 (H): CA 54.275 54.275 54.343 -0.068 RESID 93 (H): CB 29.373 29.373 29.364 0.009 RESID 93 (H): H 7.244 7.244 7.645 -0.401 N HA C CA CB H RESID 3 (M): -1.495 0.233 1.228 0.265 1.482 0.015 RESID 4 (E): 1.449 0.088 -0.137 -0.190 0.105 -0.077 RESID 5 (R): -5.558 0.242 -0.512 -0.496 0.316 -0.299 RESID 6 (E): -0.066 0.072 -1.510 0.127 -0.088 0.131 RESID 7 (D): -4.250 -0.120 -0.018 0.137 1.425 -0.197 RESID 8 (E): -2.104 -0.340 -0.575 -0.393 -0.196 -0.384 RESID 9 (C): -0.212 -0.622 2.495 -0.212 5.396 -0.468 RESID 10 (F): 3.597 0.541 0.368 -4.873 -1.132 0.624 RESID 11 (S): -0.189 0.097 0.604 1.348 0.506 0.523 RESID 12 (C): 1.067 0.298 1.232 -0.370 2.288 0.679 RESID 13 (G): 5.431 ----- -0.261 1.008 ----- -0.240 RESID 14 (D): 2.373 0.347 1.581 -0.282 -1.628 0.791 RESID 15 (A): 1.235 0.002 0.928 -0.436 -1.352 0.115 RESID 16 (G): -1.761 ----- -1.398 -0.751 ----- 0.180 RESID 17 (Q): 1.740 -0.106 0.239 0.364 -0.274 0.394 RESID 18 (L): 1.243 -0.372 0.786 0.236 0.476 0.286 RESID 19 (V): -1.651 0.133 1.039 -0.014 -0.924 0.631 RESID 20 (S): -4.878 0.451 0.351 -0.299 0.547 0.162 RESID 21 (C): 0.874 -0.228 ----- 2.118 2.834 -0.013 RESID 22 (K): -1.861 0.228 1.314 ----- ----- 0.039 RESID 23 (K): 8.250 -0.318 ----- 1.740 0.464 2.137 RESID 24 (P): ----- -0.011 0.566 0.245 0.137 ----- RESID 25 (G): 2.536 ----- -0.315 0.436 ----- 0.228 RESID 26 (C): 3.504 -0.017 ----- 1.134 4.735 0.156 RESID 27 (P): ----- 0.208 0.171 0.950 1.172 ----- RESID 28 (K): 0.737 -0.244 1.551 -0.912 -1.021 0.989 RESID 29 (V): -6.561 0.806 1.189 -1.522 -0.226 0.887 RESID 30 (Y): -7.003 1.140 2.548 0.564 3.061 0.252 RESID 31 (H): 2.381 -0.347 1.129 2.648 0.018 0.916 RESID 32 (A): 3.212 -0.095 1.892 0.314 -1.599 1.286 RESID 33 (D): -4.095 0.153 0.461 -0.768 -0.407 0.296 RESID 34 (C): 2.921 -0.259 -0.623 3.932 2.272 -1.112 RESID 35 (L): -1.139 0.093 -0.377 -0.876 0.923 -0.586 RESID 36 (N): 0.049 0.013 0.078 0.089 -0.026 0.208 RESID 37 (L): -1.567 0.029 0.921 -0.354 3.037 -0.519 RESID 38 (T): -2.890 0.044 -0.611 -2.018 -0.017 0.612 RESID 39 (K): -2.456 -0.037 0.130 -0.464 0.961 -0.541 RESID 40 (R): -1.261 -0.119 ----- -0.508 0.516 -0.061 RESID 41 (P): ----- -0.343 0.753 0.325 -0.114 ----- RESID 42 (A): 2.363 -0.059 0.599 0.306 -0.758 0.238 RESID 43 (G): -3.279 ----- 0.250 0.183 ----- 0.060 RESID 44 (K): -2.008 -0.323 ----- 0.590 -1.522 0.153 RESID 45 (W): -4.501 -0.518 ----- 2.756 -2.303 -1.377 RESID 46 (E): -2.264 0.301 ----- -0.394 ----- -0.513 RESID 47 (C): 8.916 0.889 ----- ----- ----- 1.849 RESID 48 (P): ----- 0.462 0.388 -0.090 0.069 ----- RESID 49 (W): 4.142 0.569 3.848 -1.029 3.079 0.593 RESID 50 (H): -2.330 -0.309 0.524 1.472 -1.972 -0.577 RESID 51 (Q): -0.443 -0.404 -2.319 0.555 0.055 -0.350 RESID 52 (C): -3.655 -0.422 1.504 -1.181 3.849 0.120 RESID 53 (D): 5.751 -0.204 -0.093 0.532 0.102 0.364 RESID 54 (V): 0.487 -0.031 0.302 0.439 0.310 0.749 RESID 55 (C): 2.068 0.104 0.758 1.110 3.954 -0.431 RESID 56 (G): 3.697 ----- -0.626 0.646 ----- -0.140 RESID 57 (K): 1.902 -0.084 -0.773 1.429 -0.789 0.813 RESID 58 (E): 2.068 -0.262 0.671 0.774 0.078 -0.017 RESID 59 (A): 0.873 -1.135 -0.413 1.242 -1.367 -0.454 RESID 60 (A): -1.681 0.006 -0.612 -0.425 2.602 -0.160 RESID 61 (S): 0.374 0.491 -0.743 1.278 1.315 -0.180 RESID 62 (F): 3.557 -0.194 -0.811 1.690 0.094 0.437 RESID 63 (C): 1.193 -0.373 -0.108 2.463 2.024 0.287 RESID 64 (E): -5.106 0.129 1.122 1.656 0.961 -0.522 RESID 65 (M): 4.709 -0.287 -1.350 0.767 -0.775 2.010 RESID 66 (C): 13.117 -1.387 ----- 0.461 1.119 0.302 RESID 67 (P): ----- 0.296 0.331 1.070 -0.152 ----- RESID 68 (S): 5.836 0.581 -0.024 2.073 0.251 1.161 RESID 69 (S): -5.495 -0.200 -0.957 -0.102 -1.674 -0.259 RESID 70 (F): -3.807 1.040 1.201 0.161 2.207 -0.412 RESID 71 (C): 1.862 -0.100 -1.501 1.739 -0.157 0.763 RESID 72 (K): -1.701 -0.154 -1.568 0.225 0.202 0.118 RESID 73 (Q): 1.854 0.006 0.031 -0.124 0.188 0.125 RESID 74 (H): 3.008 0.336 -1.412 1.992 2.641 0.285 RESID 75 (R): -2.240 -0.573 0.827 0.244 -0.967 -0.277 RESID 76 (E): 2.475 -0.140 0.162 0.716 -0.660 0.226 RESID 77 (G): 0.768 ----- -1.205 -0.735 ----- -0.273 RESID 78 (M): -2.928 -0.013 0.877 -0.890 -0.768 -0.133 RESID 79 (L): -4.052 0.310 0.858 -1.148 1.188 -1.128 RESID 80 (F): 0.225 -0.166 0.786 0.579 1.031 0.804 RESID 81 (I): 2.846 -0.554 0.337 0.307 0.032 0.321 RESID 82 (S): 2.006 -0.055 2.385 -0.338 -0.086 -0.140 RESID 83 (K): 1.946 -0.010 -0.121 -0.772 -0.121 0.386 RESID 84 (L): 0.620 0.027 -0.129 -0.217 -0.687 0.623 RESID 85 (D): -1.410 -0.059 -0.070 -1.655 -0.688 -0.902 RESID 86 (G): -0.148 ----- 0.107 0.676 ----- -0.275 RESID 87 (R): 0.795 -0.165 -0.441 1.163 0.421 0.208 RESID 88 (L): 2.664 0.057 0.113 -0.150 1.434 -0.332 RESID 89 (S): -0.995 1.005 0.840 0.128 1.365 0.051 RESID 90 (C): 4.263 0.401 -0.853 2.759 -0.830 2.043 RESID 91 (T): -4.060 -0.049 0.947 -0.581 0.958 -0.143 RESID 92 (E): 3.272 -0.050 -0.053 -0.372 -0.862 0.865 RESID 93 (H): -1.794 -0.024 -0.349 -0.068 0.009 -0.401 DATA CS_STAT_INFO N RMS: 3.485 ppm Count: 87 Average Difference: -0.325 +/- 3.490 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 99 Average Difference: -0.050 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 83 Average Difference: -0.251 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 90 Average Difference: -0.297 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.582 ppm Count: 82 Average Difference: -0.474 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 87 Average Difference: -0.172 +/- 0.651 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 125.271 -0.768 RESID 2 (A): HA 4.337 4.337 4.469 -0.132 RESID 2 (A): C 177.688 177.688 177.330 0.358 RESID 2 (A): CA 52.598 52.598 51.833 0.765 RESID 2 (A): CB 19.375 19.375 19.329 0.046 RESID 2 (A): H 8.639 8.639 8.362 0.277 RESID 3 (M): N 120.183 120.183 118.613 1.570 RESID 3 (M): HA 4.402 4.402 3.992 0.410 RESID 3 (M): C 176.072 176.072 175.284 0.788 RESID 3 (M): CA 55.636 55.636 57.098 -1.462 RESID 3 (M): CB 32.936 32.936 32.219 0.717 RESID 3 (M): H 8.483 8.483 8.305 0.178 RESID 4 (E): N 123.573 123.573 121.006 2.567 RESID 4 (E): HA 4.255 4.255 4.590 -0.335 RESID 4 (E): C 175.719 175.719 174.350 1.369 RESID 4 (E): CA 56.516 56.516 56.182 0.334 RESID 4 (E): CB 30.209 30.209 31.372 -1.163 RESID 4 (E): H 8.417 8.417 8.201 0.216 RESID 5 (R): N 121.879 121.879 125.972 -4.093 RESID 5 (R): HA 4.327 4.327 4.615 -0.288 RESID 5 (R): C 175.991 175.991 175.465 0.526 RESID 5 (R): CA 55.879 55.879 55.714 0.165 RESID 5 (R): CB 31.336 31.336 32.706 -1.370 RESID 5 (R): H 8.099 8.099 8.606 -0.507 RESID 6 (E): N 124.508 124.508 124.886 -0.378 RESID 6 (E): HA 4.245 4.245 4.358 -0.113 RESID 6 (E): C 174.941 174.941 175.920 -0.979 RESID 6 (E): CA 56.775 56.775 55.979 0.796 RESID 6 (E): CB 30.421 30.421 31.305 -0.884 RESID 6 (E): H 8.560 8.560 8.343 0.217 RESID 7 (D): N 117.067 117.067 121.972 -4.905 RESID 7 (D): HA 4.520 4.520 4.760 -0.240 RESID 7 (D): C 174.744 174.744 174.216 0.528 RESID 7 (D): CA 53.697 53.697 54.550 -0.853 RESID 7 (D): CB 42.222 42.222 40.951 1.271 RESID 7 (D): H 8.237 8.237 8.554 -0.317 RESID 8 (E): N 116.268 116.268 118.739 -2.471 RESID 8 (E): HA 4.083 4.083 4.384 -0.301 RESID 8 (E): C 173.257 173.257 174.081 -0.824 RESID 8 (E): CA 54.382 54.382 55.082 -0.700 RESID 8 (E): CB 32.438 32.438 32.661 -0.223 RESID 8 (E): H 7.005 7.005 7.352 -0.347 RESID 9 (C): N 124.211 124.211 124.391 -0.180 RESID 9 (C): HA 4.157 4.157 4.828 -0.671 RESID 9 (C): C 178.384 178.384 175.836 2.548 RESID 9 (C): CA 57.640 57.640 57.818 -0.178 RESID 9 (C): CB 31.396 31.396 26.536 4.860 RESID 9 (C): H 8.220 8.220 8.752 -0.532 RESID 10 (F): N 131.759 131.759 127.863 3.896 RESID 10 (F): HA 4.695 4.695 4.154 0.541 RESID 10 (F): C 176.194 176.194 176.109 0.085 RESID 10 (F): CA 55.935 55.935 60.546 -4.611 RESID 10 (F): CB 38.279 38.279 39.693 -1.414 RESID 10 (F): H 8.765 8.765 8.226 0.539 RESID 11 (S): N 114.027 114.027 114.865 -0.838 RESID 11 (S): HA 4.331 4.331 4.200 0.131 RESID 11 (S): C 175.836 175.836 174.941 0.895 RESID 11 (S): CA 61.956 61.956 60.729 1.227 RESID 11 (S): CB 63.774 63.774 63.476 0.298 RESID 11 (S): H 8.686 8.686 8.110 0.576 RESID 12 (C): N 118.224 118.224 116.629 1.595 RESID 12 (C): HA 5.121 5.121 4.783 0.338 RESID 12 (C): C 176.817 176.817 175.652 1.165 RESID 12 (C): CA 58.693 58.693 59.097 -0.404 RESID 12 (C): CB 32.837 32.837 30.828 2.009 RESID 12 (C): H 8.195 8.195 7.490 0.705 RESID 13 (G): N 114.509 114.509 109.260 5.249 RESID 13 (G): C 173.093 173.093 173.392 -0.299 RESID 13 (G): CA 46.346 46.346 45.419 0.927 RESID 13 (G): H 8.385 8.385 8.564 -0.179 RESID 14 (D): N 122.123 122.123 120.068 2.055 RESID 14 (D): HA 5.294 5.294 4.885 0.409 RESID 14 (D): C 176.111 176.111 174.619 1.492 RESID 14 (D): CA 53.304 53.304 53.486 -0.182 RESID 14 (D): CB 43.175 43.175 44.793 -1.618 RESID 14 (D): H 8.512 8.512 7.877 0.635 RESID 15 (A): N 123.765 123.765 122.536 1.229 RESID 15 (A): HA 4.679 4.679 4.603 0.076 RESID 15 (A): C 177.375 177.375 177.240 0.135 RESID 15 (A): CA 51.216 51.216 51.290 -0.074 RESID 15 (A): CB 19.842 19.842 21.534 -1.692 RESID 15 (A): H 8.538 8.538 8.453 0.085 RESID 16 (G): N 108.898 108.898 110.608 -1.710 RESID 16 (G): C 172.132 172.132 173.943 -1.811 RESID 16 (G): CA 45.320 45.320 45.508 -0.188 RESID 16 (G): H 8.304 8.304 8.200 0.104 RESID 17 (Q): N 125.473 125.473 124.447 1.026 RESID 17 (Q): HA 4.359 4.359 4.451 -0.092 RESID 17 (Q): C 175.263 175.263 174.972 0.291 RESID 17 (Q): CA 55.779 55.779 55.263 0.516 RESID 17 (Q): CB 27.927 27.927 27.888 0.039 RESID 17 (Q): H 8.887 8.887 8.526 0.361 RESID 18 (L): N 127.246 127.246 124.576 2.670 RESID 18 (L): HA 4.714 4.714 5.113 -0.399 RESID 18 (L): C 177.078 177.078 176.516 0.562 RESID 18 (L): CA 53.755 53.755 53.716 0.039 RESID 18 (L): CB 44.191 44.191 43.614 0.577 RESID 18 (L): H 8.322 8.322 7.940 0.382 RESID 19 (V): N 121.280 121.280 123.235 -1.955 RESID 19 (V): HA 4.547 4.547 4.475 0.072 RESID 19 (V): C 175.238 175.238 173.997 1.241 RESID 19 (V): CA 59.975 59.975 60.422 -0.447 RESID 19 (V): CB 33.809 33.809 35.841 -2.032 RESID 19 (V): H 9.789 9.789 9.264 0.525 RESID 20 (S): N 118.562 118.562 123.006 -4.444 RESID 20 (S): HA 5.062 5.062 4.705 0.357 RESID 20 (S): C 174.439 174.439 173.843 0.596 RESID 20 (S): CA 57.132 57.132 57.330 -0.198 RESID 20 (S): CB 64.811 64.811 64.540 0.271 RESID 20 (S): H 8.638 8.638 8.422 0.216 RESID 21 (C): N 125.432 125.432 125.232 0.200 RESID 21 (C): HA 4.311 4.311 4.907 -0.596 RESID 21 (C): CA 61.656 61.656 59.284 2.372 RESID 21 (C): CB 31.029 31.029 26.707 4.322 RESID 21 (C): H 8.132 8.132 8.484 -0.352 RESID 22 (K): N 125.587 125.587 130.445 -4.858 RESID 22 (K): HA 4.648 4.648 4.288 0.360 RESID 22 (K): C 177.460 177.460 175.694 1.766 RESID 22 (K): H 8.294 8.294 8.973 -0.679 RESID 23 (K): N 130.703 130.703 122.039 8.664 RESID 23 (K): HA 4.385 4.385 4.735 -0.350 RESID 23 (K): CA 55.222 55.222 52.951 2.271 RESID 23 (K): CB 33.949 33.949 34.171 -0.222 RESID 23 (K): H 9.496 9.496 7.664 1.832 RESID 24 (P): HA 4.198 4.198 4.235 -0.037 RESID 24 (P): C 177.835 177.835 177.706 0.129 RESID 24 (P): CA 64.454 64.454 64.225 0.229 RESID 24 (P): CB 31.420 31.420 31.437 -0.017 RESID 25 (G): N 114.246 114.246 111.646 2.600 RESID 25 (G): C 173.630 173.630 174.160 -0.530 RESID 25 (G): CA 45.200 45.200 44.792 0.408 RESID 25 (G): H 8.823 8.823 8.770 0.053 RESID 26 (C): N 126.002 126.002 122.123 3.879 RESID 26 (C): HA 5.014 5.014 5.022 -0.008 RESID 26 (C): CA 56.747 56.747 55.845 0.902 RESID 26 (C): CB 32.711 32.711 27.969 4.742 RESID 26 (C): H 8.076 8.076 7.837 0.239 RESID 27 (P): HA 4.802 4.802 4.919 -0.117 RESID 27 (P): C 175.970 175.970 175.666 0.304 RESID 27 (P): CA 63.334 63.334 62.824 0.510 RESID 27 (P): CB 32.920 32.920 31.911 1.009 RESID 28 (K): N 121.413 121.413 119.845 1.568 RESID 28 (K): HA 3.889 3.889 4.251 -0.362 RESID 28 (K): C 175.961 175.961 174.495 1.466 RESID 28 (K): CA 55.327 55.327 55.788 -0.461 RESID 28 (K): CB 32.132 32.132 34.093 -1.961 RESID 28 (K): H 8.353 8.353 7.422 0.931 RESID 29 (V): N 115.183 115.183 119.169 -3.986 RESID 29 (V): HA 5.286 5.286 4.383 0.903 RESID 29 (V): C 174.480 174.480 172.884 1.596 RESID 29 (V): CA 58.616 58.616 60.175 -1.559 RESID 29 (V): CB 35.526 35.526 34.763 0.763 RESID 29 (V): H 8.346 8.346 8.080 0.266 RESID 30 (Y): N 114.639 114.639 120.885 -6.246 RESID 30 (Y): HA 5.821 5.821 4.743 1.078 RESID 30 (Y): C 177.221 177.221 174.448 2.773 RESID 30 (Y): CA 56.989 56.989 55.691 1.298 RESID 30 (Y): CB 45.110 45.110 42.440 2.670 RESID 30 (Y): H 8.792 8.792 8.761 0.031 RESID 31 (H): N 121.470 121.470 119.752 1.718 RESID 31 (H): HA 4.890 4.890 5.280 -0.390 RESID 31 (H): C 177.595 177.595 176.439 1.156 RESID 31 (H): CA 58.141 58.141 55.396 2.745 RESID 31 (H): CB 30.737 30.737 30.525 0.212 RESID 31 (H): H 9.164 9.164 8.327 0.837 RESID 32 (A): N 129.786 129.786 128.450 1.336 RESID 32 (A): HA 3.829 3.829 3.916 -0.087 RESID 32 (A): C 180.494 180.494 178.486 2.008 RESID 32 (A): CA 56.044 56.044 55.661 0.383 RESID 32 (A): CB 17.179 17.179 18.815 -1.636 RESID 32 (A): H 9.768 9.768 8.406 1.362 RESID 33 (D): N 114.332 114.332 118.410 -4.078 RESID 33 (D): HA 4.521 4.521 4.348 0.173 RESID 33 (D): C 179.006 179.006 178.540 0.466 RESID 33 (D): CA 56.541 56.541 57.867 -1.326 RESID 33 (D): CB 40.316 40.316 40.808 -0.492 RESID 33 (D): H 8.832 8.832 8.673 0.159 RESID 34 (C): N 119.035 119.035 115.986 3.049 RESID 34 (C): HA 4.224 4.224 4.470 -0.246 RESID 34 (C): C 175.978 175.978 176.544 -0.566 RESID 34 (C): CA 63.491 63.491 60.156 3.335 RESID 34 (C): CB 28.925 28.925 26.337 2.588 RESID 34 (C): H 7.364 7.364 8.439 -1.075 RESID 35 (L): N 118.363 118.363 119.283 -0.920 RESID 35 (L): HA 4.404 4.404 4.379 0.025 RESID 35 (L): C 176.327 176.327 176.647 -0.320 RESID 35 (L): CA 53.966 53.966 54.772 -0.806 RESID 35 (L): CB 42.982 42.982 41.861 1.121 RESID 35 (L): H 7.135 7.135 7.745 -0.610 RESID 36 (N): N 116.501 116.501 116.768 -0.267 RESID 36 (N): HA 4.461 4.461 4.431 0.030 RESID 36 (N): C 175.075 175.075 174.721 0.354 RESID 36 (N): CA 54.055 54.055 53.883 0.172 RESID 36 (N): CB 37.552 37.552 37.404 0.148 RESID 36 (N): H 7.974 7.974 7.804 0.170 RESID 37 (L): N 119.139 119.139 120.271 -1.132 RESID 37 (L): HA 4.472 4.472 4.360 0.112 RESID 37 (L): C 178.114 178.114 177.400 0.714 RESID 37 (L): CA 54.421 54.421 55.482 -1.061 RESID 37 (L): CB 42.937 42.937 40.334 2.603 RESID 37 (L): H 7.953 7.953 8.522 -0.569 RESID 38 (T): N 113.698 113.698 118.810 -5.112 RESID 38 (T): HA 4.224 4.224 4.188 0.036 RESID 38 (T): C 174.325 174.325 174.879 -0.554 RESID 38 (T): CA 62.608 62.608 64.252 -1.644 RESID 38 (T): CB 69.163 69.163 69.263 -0.100 RESID 38 (T): H 8.465 8.465 8.050 0.414 RESID 39 (K): N 120.070 120.070 121.270 -1.200 RESID 39 (K): HA 4.383 4.383 4.415 -0.032 RESID 39 (K): C 175.570 175.570 175.501 0.069 RESID 39 (K): CA 54.864 54.864 54.838 0.026 RESID 39 (K): CB 34.079 34.079 33.309 0.770 RESID 39 (K): H 7.595 7.595 8.066 -0.471 RESID 40 (R): N 123.383 123.383 125.597 -2.214 RESID 40 (R): HA 4.163 4.163 4.269 -0.106 RESID 40 (R): CA 54.474 54.474 54.937 -0.463 RESID 40 (R): CB 29.745 29.745 30.302 -0.557 RESID 40 (R): H 8.372 8.372 8.386 -0.014 RESID 41 (P): HA 4.081 4.081 4.371 -0.290 RESID 41 (P): C 176.215 176.215 175.239 0.976 RESID 41 (P): CA 63.151 63.151 62.856 0.295 RESID 41 (P): CB 32.154 32.154 32.426 -0.272 RESID 42 (A): N 126.233 126.233 124.620 1.613 RESID 42 (A): HA 4.447 4.447 4.498 -0.051 RESID 42 (A): C 177.947 177.947 177.154 0.793 RESID 42 (A): CA 51.741 51.741 51.456 0.285 RESID 42 (A): CB 20.295 20.295 20.428 -0.133 RESID 42 (A): H 8.368 8.368 8.158 0.210 RESID 43 (G): N 108.071 108.071 111.537 -3.466 RESID 43 (G): C 174.630 174.630 174.201 0.429 RESID 43 (G): CA 45.871 45.871 44.806 1.065 RESID 43 (G): H 8.499 8.499 8.352 0.147 RESID 44 (K): N 123.859 123.859 123.824 0.035 RESID 44 (K): HA 4.325 4.325 4.382 -0.057 RESID 44 (K): CA 56.012 56.012 56.175 -0.163 RESID 44 (K): CB 31.307 31.307 32.651 -1.345 RESID 44 (K): H 8.485 8.485 8.373 0.112 RESID 45 (W): N 124.364 124.364 127.994 -3.630 RESID 45 (W): HA 4.317 4.317 4.804 -0.487 RESID 45 (W): CA 58.972 58.972 55.908 3.064 RESID 45 (W): CB 29.468 29.468 31.023 -1.555 RESID 45 (W): H 7.419 7.419 8.671 -1.252 RESID 46 (E): N 124.890 124.890 128.177 -3.287 RESID 46 (E): HA 4.623 4.623 4.356 0.267 RESID 46 (E): CA 53.864 53.864 54.898 -1.034 RESID 46 (E): H 7.623 7.623 8.328 -0.705 RESID 47 (C): N 130.384 130.384 122.571 7.813 RESID 47 (C): HA 4.623 4.623 3.540 1.083 RESID 47 (C): H 9.574 9.574 7.607 1.967 RESID 48 (P): HA 4.704 4.704 4.198 0.506 RESID 48 (P): C 177.973 177.973 177.624 0.349 RESID 48 (P): CA 64.380 64.380 64.554 -0.174 RESID 48 (P): CB 31.545 31.545 31.429 0.116 RESID 49 (W): N 124.314 124.314 119.524 4.790 RESID 49 (W): HA 5.248 5.248 4.594 0.654 RESID 49 (W): C 179.054 179.054 175.207 3.847 RESID 49 (W): CA 56.304 56.304 57.274 -0.970 RESID 49 (W): CB 31.375 31.375 28.336 3.039 RESID 49 (W): H 8.504 8.504 7.718 0.786 RESID 50 (H): N 110.531 110.531 113.149 -2.618 RESID 50 (H): HA 4.479 4.479 4.595 -0.116 RESID 50 (H): C 175.070 175.070 174.898 0.172 RESID 50 (H): CA 56.068 56.068 55.145 0.923 RESID 50 (H): CB 28.267 28.267 30.327 -2.060 RESID 50 (H): H 7.178 7.178 7.712 -0.534 RESID 51 (Q): N 118.176 118.176 118.676 -0.500 RESID 51 (Q): HA 4.638 4.638 4.940 -0.302 RESID 51 (Q): C 172.785 172.785 174.941 -2.156 RESID 51 (Q): CA 54.266 54.266 53.682 0.584 RESID 51 (Q): CB 30.779 30.779 30.760 0.019 RESID 51 (Q): H 7.243 7.243 7.467 -0.224 RESID 52 (C): N 123.532 123.532 126.639 -3.107 RESID 52 (C): HA 4.049 4.049 4.500 -0.451 RESID 52 (C): C 177.807 177.807 176.398 1.409 RESID 52 (C): CA 58.257 58.257 59.366 -1.109 RESID 52 (C): CB 31.165 31.165 27.209 3.956 RESID 52 (C): H 9.344 9.344 9.149 0.195 RESID 53 (D): N 134.328 134.328 128.715 5.613 RESID 53 (D): HA 4.190 4.190 4.383 -0.193 RESID 53 (D): C 176.732 176.732 176.669 0.063 RESID 53 (D): CA 57.384 57.384 56.612 0.772 RESID 53 (D): CB 41.122 41.122 40.872 0.250 RESID 53 (D): H 9.185 9.185 8.922 0.263 RESID 54 (V): N 119.653 119.653 118.662 0.991 RESID 54 (V): HA 3.877 3.877 3.992 -0.115 RESID 54 (V): C 177.243 177.243 176.668 0.575 RESID 54 (V): CA 65.092 65.092 64.255 0.837 RESID 54 (V): CB 33.012 33.012 33.032 -0.020 RESID 54 (V): H 8.796 8.796 7.898 0.898 RESID 55 (C): N 115.992 115.992 115.084 0.908 RESID 55 (C): HA 5.112 5.112 5.019 0.093 RESID 55 (C): C 176.818 176.818 176.132 0.686 RESID 55 (C): CA 58.337 58.337 57.657 0.680 RESID 55 (C): CB 34.324 34.324 30.149 4.175 RESID 55 (C): H 7.604 7.604 8.120 -0.516 RESID 56 (G): N 114.227 114.227 111.299 2.928 RESID 56 (G): C 173.824 173.824 174.291 -0.467 RESID 56 (G): CA 46.409 46.409 45.567 0.842 RESID 56 (G): H 8.548 8.548 8.808 -0.260 RESID 57 (K): N 122.126 122.126 121.047 1.079 RESID 57 (K): HA 4.412 4.412 4.167 0.245 RESID 57 (K): C 175.055 175.055 175.987 -0.932 RESID 57 (K): CA 56.717 56.717 56.361 0.356 RESID 57 (K): CB 33.143 33.143 33.191 -0.048 RESID 57 (K): H 8.314 8.314 7.472 0.842 RESID 58 (E): N 120.782 120.782 120.784 -0.002 RESID 58 (E): HA 4.153 4.153 4.388 -0.235 RESID 58 (E): C 176.662 176.662 176.550 0.112 RESID 58 (E): CA 57.913 57.913 56.992 0.921 RESID 58 (E): CB 29.825 29.825 30.236 -0.411 RESID 58 (E): H 8.502 8.502 8.622 -0.120 RESID 59 (A): N 127.052 127.052 129.312 -2.260 RESID 59 (A): HA 3.402 3.402 4.322 -0.920 RESID 59 (A): C 175.529 175.529 176.096 -0.567 RESID 59 (A): CA 52.238 52.238 52.302 -0.064 RESID 59 (A): CB 19.006 19.006 19.475 -0.469 RESID 59 (A): H 7.812 7.812 8.781 -0.969 RESID 60 (A): N 122.703 122.703 125.303 -2.600 RESID 60 (A): HA 4.473 4.473 4.408 0.065 RESID 60 (A): C 176.087 176.087 176.780 -0.693 RESID 60 (A): CA 51.930 51.930 52.607 -0.677 RESID 60 (A): CB 23.146 23.146 20.140 3.006 RESID 60 (A): H 8.356 8.356 8.278 0.078 RESID 61 (S): N 114.279 114.279 114.346 -0.067 RESID 61 (S): HA 4.637 4.637 4.229 0.408 RESID 61 (S): C 171.865 171.865 172.686 -0.821 RESID 61 (S): CA 58.060 58.060 56.720 1.340 RESID 61 (S): CB 66.719 66.719 64.734 1.986 RESID 61 (S): H 7.427 7.427 7.599 -0.172 RESID 62 (F): N 123.075 123.075 120.500 2.575 RESID 62 (F): HA 4.342 4.342 4.583 -0.241 RESID 62 (F): C 174.547 174.547 175.539 -0.992 RESID 62 (F): CA 57.701 57.701 56.080 1.621 RESID 62 (F): CB 41.207 41.207 41.037 0.170 RESID 62 (F): H 8.193 8.193 7.822 0.371 RESID 63 (C): N 126.326 126.326 125.027 1.299 RESID 63 (C): HA 4.297 4.297 4.599 -0.302 RESID 63 (C): C 176.289 176.289 176.323 -0.034 RESID 63 (C): CA 61.098 61.098 58.936 2.162 RESID 63 (C): CB 29.621 29.621 27.433 2.188 RESID 63 (C): H 9.106 9.106 9.008 0.098 RESID 64 (E): N 124.601 124.601 129.417 -4.816 RESID 64 (E): HA 4.887 4.887 4.785 0.102 RESID 64 (E): C 177.682 177.682 176.974 0.708 RESID 64 (E): CA 58.619 58.619 57.806 0.813 RESID 64 (E): CB 30.567 30.567 29.725 0.842 RESID 64 (E): H 8.911 8.911 9.325 -0.414 RESID 65 (M): N 121.669 121.669 115.818 5.851 RESID 65 (M): HA 4.536 4.536 4.719 -0.183 RESID 65 (M): C 173.906 173.906 175.033 -1.127 RESID 65 (M): CA 56.157 56.157 55.699 0.458 RESID 65 (M): CB 33.770 33.770 34.889 -1.119 RESID 65 (M): H 9.972 9.972 8.517 1.455 RESID 66 (C): N 127.827 127.827 114.881 12.946 RESID 66 (C): HA 3.424 3.424 4.741 -1.317 RESID 66 (C): CA 57.581 57.581 56.724 0.857 RESID 66 (C): CB 29.900 29.900 28.918 0.982 RESID 66 (C): H 8.286 8.286 7.880 0.406 RESID 67 (P): HA 4.660 4.660 4.441 0.219 RESID 67 (P): C 176.387 176.387 176.052 0.335 RESID 67 (P): CA 64.462 64.462 63.609 0.853 RESID 67 (P): CB 31.018 31.018 31.559 -0.541 RESID 68 (S): N 122.983 122.983 117.378 5.605 RESID 68 (S): HA 5.148 5.148 4.444 0.704 RESID 68 (S): C 173.421 173.421 173.462 -0.041 RESID 68 (S): CA 59.799 59.799 57.783 2.016 RESID 68 (S): CB 64.047 64.047 62.869 1.178 RESID 68 (S): H 8.864 8.864 7.684 1.180 RESID 69 (S): N 115.147 115.147 120.947 -5.800 RESID 69 (S): HA 4.443 4.443 4.633 -0.190 RESID 69 (S): C 171.436 171.436 172.789 -1.353 RESID 69 (S): CA 56.585 56.585 56.988 -0.403 RESID 69 (S): CB 63.959 63.959 64.970 -1.011 RESID 69 (S): H 7.874 7.874 7.905 -0.031 RESID 70 (F): N 112.477 112.477 116.998 -4.521 RESID 70 (F): HA 6.052 6.052 5.029 1.023 RESID 70 (F): C 176.905 176.905 175.400 1.505 RESID 70 (F): CA 57.026 57.026 56.844 0.182 RESID 70 (F): CB 45.774 45.774 43.476 2.298 RESID 70 (F): H 8.192 8.192 8.708 -0.516 RESID 71 (C): N 121.843 121.843 118.813 3.030 RESID 71 (C): HA 4.806 4.806 4.929 -0.123 RESID 71 (C): C 174.332 174.332 176.004 -1.672 RESID 71 (C): CA 58.618 58.618 56.755 1.863 RESID 71 (C): CB 30.249 30.249 30.319 -0.070 RESID 71 (C): H 9.511 9.511 8.633 0.878 RESID 72 (K): N 118.091 118.091 119.358 -1.267 RESID 72 (K): HA 3.679 3.679 3.866 -0.187 RESID 72 (K): C 177.831 177.831 178.745 -0.914 RESID 72 (K): CA 60.445 60.445 59.436 1.009 RESID 72 (K): CB 32.277 32.277 32.169 0.108 RESID 72 (K): H 8.804 8.804 8.657 0.147 RESID 73 (Q): N 118.381 118.381 116.556 1.825 RESID 73 (Q): HA 4.078 4.078 4.013 0.065 RESID 73 (Q): C 177.491 177.491 178.070 -0.579 RESID 73 (Q): CA 57.894 57.894 58.031 -0.137 RESID 73 (Q): CB 28.754 28.754 28.833 -0.079 RESID 73 (Q): H 8.139 8.139 7.640 0.499 RESID 74 (H): N 117.140 117.140 114.612 2.528 RESID 74 (H): HA 5.015 5.015 4.703 0.312 RESID 74 (H): C 174.206 174.206 175.639 -1.433 RESID 74 (H): CA 57.692 57.692 55.587 2.105 RESID 74 (H): CB 32.739 32.739 30.220 2.519 RESID 74 (H): H 7.628 7.628 7.408 0.220 RESID 75 (R): N 115.977 115.977 117.965 -1.988 RESID 75 (R): HA 3.699 3.699 4.164 -0.465 RESID 75 (R): C 176.493 176.493 176.053 0.440 RESID 75 (R): CA 57.925 57.925 57.321 0.604 RESID 75 (R): CB 30.179 30.179 30.840 -0.661 RESID 75 (R): H 7.415 7.415 7.688 -0.273 RESID 76 (E): N 123.649 123.649 120.884 2.765 RESID 76 (E): HA 3.955 3.955 4.190 -0.235 RESID 76 (E): C 177.401 177.401 177.556 -0.155 RESID 76 (E): CA 58.208 58.208 56.991 1.217 RESID 76 (E): CB 28.668 28.668 28.592 0.076 RESID 76 (E): H 8.094 8.094 7.573 0.521 RESID 77 (G): N 114.787 114.787 114.102 0.685 RESID 77 (G): C 174.193 174.193 174.877 -0.684 RESID 77 (G): CA 45.502 45.502 46.448 -0.946 RESID 77 (G): H 8.831 8.831 9.048 -0.217 RESID 78 (M): N 115.494 115.494 117.357 -1.863 RESID 78 (M): HA 4.608 4.608 4.462 0.146 RESID 78 (M): C 175.808 175.808 174.837 0.971 RESID 78 (M): CA 53.865 53.865 54.865 -1.000 RESID 78 (M): CB 33.146 33.146 33.790 -0.644 RESID 78 (M): H 7.320 7.320 7.415 -0.095 RESID 79 (L): N 116.112 116.112 120.130 -4.018 RESID 79 (L): HA 5.083 5.083 4.676 0.407 RESID 79 (L): C 175.580 175.580 174.576 1.004 RESID 79 (L): CA 52.710 52.710 53.828 -1.118 RESID 79 (L): CB 46.268 46.268 45.269 0.999 RESID 79 (L): H 6.783 6.783 7.692 -0.909 RESID 80 (F): N 121.484 121.484 120.652 0.832 RESID 80 (F): HA 4.773 4.773 4.923 -0.150 RESID 80 (F): C 174.354 174.354 173.624 0.730 RESID 80 (F): CA 56.225 56.225 55.551 0.674 RESID 80 (F): CB 42.377 42.377 41.314 1.063 RESID 80 (F): H 9.296 9.296 8.288 1.008 RESID 81 (I): N 123.854 123.854 120.742 3.112 RESID 81 (I): HA 4.088 4.088 4.333 -0.245 RESID 81 (I): C 176.829 176.829 176.206 0.623 RESID 81 (I): CA 60.636 60.636 60.526 0.110 RESID 81 (I): CB 37.486 37.486 37.480 0.006 RESID 81 (I): H 8.798 8.798 8.477 0.321 RESID 82 (S): N 124.730 124.730 122.673 2.057 RESID 82 (S): HA 4.530 4.530 4.572 -0.042 RESID 82 (S): C 177.460 177.460 175.080 2.380 RESID 82 (S): CA 58.180 58.180 58.740 -0.560 RESID 82 (S): CB 64.054 64.054 64.159 -0.105 RESID 82 (S): H 8.898 8.898 8.874 0.024 RESID 83 (K): N 129.518 129.518 128.029 1.489 RESID 83 (K): HA 4.198 4.198 4.203 -0.005 RESID 83 (K): C 177.173 177.173 177.189 -0.016 RESID 83 (K): CA 57.848 57.848 58.608 -0.760 RESID 83 (K): CB 32.376 32.376 32.356 0.020 RESID 83 (K): H 9.269 9.269 8.891 0.378 RESID 84 (L): N 120.539 120.539 119.846 0.693 RESID 84 (L): HA 4.284 4.284 4.264 0.020 RESID 84 (L): C 178.443 178.443 178.584 -0.141 RESID 84 (L): CA 56.827 56.827 56.984 -0.158 RESID 84 (L): CB 41.901 41.901 42.586 -0.685 RESID 84 (L): H 8.364 8.364 7.751 0.613 RESID 85 (D): N 114.333 114.333 115.328 -0.995 RESID 85 (D): HA 4.737 4.737 4.798 -0.061 RESID 85 (D): C 177.413 177.413 177.410 0.003 RESID 85 (D): CA 53.056 53.056 54.637 -1.581 RESID 85 (D): CB 42.065 42.065 42.802 -0.737 RESID 85 (D): H 7.326 7.326 8.383 -1.057 RESID 86 (G): N 108.607 108.607 108.520 0.087 RESID 86 (G): C 174.036 174.036 173.895 0.141 RESID 86 (G): CA 46.037 46.037 45.535 0.502 RESID 86 (G): H 7.901 7.901 7.902 -0.001 RESID 87 (R): N 120.598 120.598 120.065 0.533 RESID 87 (R): HA 4.345 4.345 4.406 -0.061 RESID 87 (R): C 175.968 175.968 176.657 -0.689 RESID 87 (R): CA 56.810 56.810 55.933 0.877 RESID 87 (R): CB 31.934 31.934 31.008 0.926 RESID 87 (R): H 7.948 7.948 7.804 0.144 RESID 88 (L): N 126.752 126.752 125.150 1.602 RESID 88 (L): HA 4.576 4.576 4.532 0.044 RESID 88 (L): C 176.060 176.060 176.182 -0.122 RESID 88 (L): CA 55.558 55.558 55.782 -0.224 RESID 88 (L): CB 42.815 42.815 41.765 1.050 RESID 88 (L): H 8.968 8.968 9.276 -0.308 RESID 89 (S): N 118.859 118.859 119.743 -0.884 RESID 89 (S): HA 6.146 6.146 5.142 1.004 RESID 89 (S): C 174.338 174.338 173.429 0.909 RESID 89 (S): CA 56.311 56.311 56.264 0.047 RESID 89 (S): CB 67.072 67.072 65.699 1.373 RESID 89 (S): H 9.083 9.083 8.967 0.116 RESID 90 (C): N 128.907 128.907 124.193 4.714 RESID 90 (C): HA 5.815 5.815 5.356 0.459 RESID 90 (C): C 176.386 176.386 177.290 -0.904 RESID 90 (C): CA 58.908 58.908 55.797 3.111 RESID 90 (C): CB 29.444 29.444 30.039 -0.595 RESID 90 (C): H 10.389 10.389 8.208 2.181 RESID 91 (T): N 108.692 108.692 112.487 -3.795 RESID 91 (T): HA 4.398 4.398 4.309 0.089 RESID 91 (T): C 175.912 175.912 175.314 0.598 RESID 91 (T): CA 63.576 63.576 64.631 -1.055 RESID 91 (T): CB 69.172 69.172 68.257 0.915 RESID 91 (T): H 8.435 8.435 8.388 0.047 RESID 92 (E): N 123.418 123.418 119.147 4.271 RESID 92 (E): HA 4.280 4.280 4.311 -0.031 RESID 92 (E): C 175.937 175.937 177.177 -1.240 RESID 92 (E): CA 56.582 56.582 56.978 -0.396 RESID 92 (E): CB 28.887 28.887 29.275 -0.388 RESID 92 (E): H 8.626 8.626 7.755 0.871 RESID 93 (H): N 117.178 117.178 118.316 -1.138 RESID 93 (H): HA 4.789 4.789 4.902 -0.113 RESID 93 (H): C 174.016 174.016 174.208 -0.192 RESID 93 (H): CA 54.275 54.275 53.920 0.355 RESID 93 (H): CB 29.373 29.373 28.563 0.810 RESID 93 (H): H 7.244 7.244 7.581 -0.337 N HA C CA CB H RESID 3 (M): 1.570 0.410 0.788 -1.462 0.717 0.178 RESID 4 (E): 2.567 -0.335 1.369 0.334 -1.163 0.216 RESID 5 (R): -4.093 -0.288 0.526 0.165 -1.370 -0.507 RESID 6 (E): -0.378 -0.113 -0.979 0.796 -0.884 0.217 RESID 7 (D): -4.905 -0.240 0.528 -0.853 1.271 -0.317 RESID 8 (E): -2.471 -0.301 -0.824 -0.700 -0.223 -0.347 RESID 9 (C): -0.180 -0.671 2.548 -0.178 4.860 -0.532 RESID 10 (F): 3.896 0.541 0.085 -4.611 -1.414 0.539 RESID 11 (S): -0.838 0.131 0.895 1.227 0.298 0.576 RESID 12 (C): 1.595 0.338 1.165 -0.404 2.009 0.705 RESID 13 (G): 5.249 ----- -0.299 0.927 ----- -0.179 RESID 14 (D): 2.055 0.409 1.492 -0.182 -1.618 0.635 RESID 15 (A): 1.229 0.076 0.135 -0.074 -1.692 0.085 RESID 16 (G): -1.710 ----- -1.811 -0.188 ----- 0.104 RESID 17 (Q): 1.026 -0.092 0.291 0.516 0.039 0.361 RESID 18 (L): 2.670 -0.399 0.562 0.039 0.577 0.382 RESID 19 (V): -1.955 0.072 1.241 -0.447 -2.032 0.525 RESID 20 (S): -4.444 0.357 0.596 -0.198 0.271 0.216 RESID 21 (C): 0.200 -0.596 ----- 2.372 4.322 -0.352 RESID 22 (K): -4.858 0.360 1.766 ----- ----- -0.679 RESID 23 (K): 8.664 -0.350 ----- 2.271 -0.222 1.832 RESID 24 (P): ----- -0.037 0.129 0.229 -0.017 ----- RESID 25 (G): 2.600 ----- -0.530 0.408 ----- 0.053 RESID 26 (C): 3.879 -0.008 ----- 0.902 4.742 0.239 RESID 27 (P): ----- -0.117 0.304 0.510 1.009 ----- RESID 28 (K): 1.568 -0.362 1.466 -0.461 -1.961 0.931 RESID 29 (V): -3.986 0.903 1.596 -1.559 0.763 0.266 RESID 30 (Y): -6.246 1.078 2.773 1.298 2.670 0.031 RESID 31 (H): 1.718 -0.390 1.156 2.745 0.212 0.837 RESID 32 (A): 1.336 -0.087 2.008 0.383 -1.636 1.362 RESID 33 (D): -4.078 0.173 0.466 -1.326 -0.492 0.159 RESID 34 (C): 3.049 -0.246 -0.566 3.335 2.588 -1.075 RESID 35 (L): -0.920 0.025 -0.320 -0.806 1.121 -0.610 RESID 36 (N): -0.267 0.030 0.354 0.172 0.148 0.170 RESID 37 (L): -1.132 0.112 0.714 -1.061 2.603 -0.569 RESID 38 (T): -5.112 0.036 -0.554 -1.644 -0.100 0.414 RESID 39 (K): -1.200 -0.032 0.069 0.026 0.770 -0.471 RESID 40 (R): -2.214 -0.106 ----- -0.463 -0.557 -0.014 RESID 41 (P): ----- -0.290 0.976 0.295 -0.272 ----- RESID 42 (A): 1.613 -0.051 0.793 0.285 -0.133 0.210 RESID 43 (G): -3.466 ----- 0.429 1.065 ----- 0.147 RESID 44 (K): 0.035 -0.057 ----- -0.163 -1.345 0.112 RESID 45 (W): -3.630 -0.487 ----- 3.064 -1.555 -1.252 RESID 46 (E): -3.287 0.267 ----- -1.034 ----- -0.705 RESID 47 (C): 7.813 1.083 ----- ----- ----- 1.967 RESID 48 (P): ----- 0.506 0.349 -0.174 0.116 ----- RESID 49 (W): 4.790 0.654 3.847 -0.970 3.039 0.786 RESID 50 (H): -2.618 -0.116 0.172 0.923 -2.060 -0.534 RESID 51 (Q): -0.500 -0.302 -2.156 0.584 0.019 -0.224 RESID 52 (C): -3.107 -0.451 1.409 -1.109 3.956 0.195 RESID 53 (D): 5.613 -0.193 0.063 0.772 0.250 0.263 RESID 54 (V): 0.991 -0.115 0.575 0.837 -0.020 0.898 RESID 55 (C): 0.908 0.093 0.686 0.680 4.175 -0.516 RESID 56 (G): 2.928 ----- -0.467 0.842 ----- -0.260 RESID 57 (K): 1.079 0.245 -0.932 0.356 -0.048 0.842 RESID 58 (E): -0.002 -0.235 0.112 0.921 -0.411 -0.120 RESID 59 (A): -2.260 -0.920 -0.567 -0.064 -0.469 -0.969 RESID 60 (A): -2.600 0.065 -0.693 -0.677 3.006 0.078 RESID 61 (S): -0.067 0.408 -0.821 1.340 1.986 -0.172 RESID 62 (F): 2.575 -0.241 -0.992 1.621 0.170 0.371 RESID 63 (C): 1.299 -0.302 -0.034 2.162 2.188 0.098 RESID 64 (E): -4.816 0.102 0.708 0.813 0.842 -0.414 RESID 65 (M): 5.851 -0.183 -1.127 0.458 -1.119 1.455 RESID 66 (C): 12.946 -1.317 ----- 0.857 0.982 0.406 RESID 67 (P): ----- 0.219 0.335 0.853 -0.541 ----- RESID 68 (S): 5.605 0.704 -0.041 2.016 1.178 1.180 RESID 69 (S): -5.800 -0.190 -1.353 -0.403 -1.011 -0.031 RESID 70 (F): -4.521 1.023 1.505 0.182 2.298 -0.516 RESID 71 (C): 3.030 -0.123 -1.672 1.863 -0.070 0.878 RESID 72 (K): -1.267 -0.187 -0.914 1.009 0.108 0.147 RESID 73 (Q): 1.825 0.065 -0.579 -0.137 -0.079 0.499 RESID 74 (H): 2.528 0.312 -1.433 2.105 2.519 0.220 RESID 75 (R): -1.988 -0.465 0.440 0.604 -0.661 -0.273 RESID 76 (E): 2.765 -0.235 -0.155 1.217 0.076 0.521 RESID 77 (G): 0.685 ----- -0.684 -0.946 ----- -0.217 RESID 78 (M): -1.863 0.146 0.971 -1.000 -0.644 -0.095 RESID 79 (L): -4.018 0.407 1.004 -1.118 0.999 -0.909 RESID 80 (F): 0.832 -0.150 0.730 0.674 1.063 1.008 RESID 81 (I): 3.112 -0.245 0.623 0.110 0.006 0.321 RESID 82 (S): 2.057 -0.042 2.380 -0.560 -0.105 0.024 RESID 83 (K): 1.489 -0.005 -0.016 -0.760 0.020 0.378 RESID 84 (L): 0.693 0.020 -0.141 -0.158 -0.685 0.613 RESID 85 (D): -0.995 -0.061 0.003 -1.581 -0.737 -1.057 RESID 86 (G): 0.087 ----- 0.141 0.502 ----- -0.001 RESID 87 (R): 0.533 -0.061 -0.689 0.877 0.926 0.144 RESID 88 (L): 1.602 0.044 -0.122 -0.224 1.050 -0.308 RESID 89 (S): -0.884 1.004 0.909 0.047 1.373 0.116 RESID 90 (C): 4.714 0.459 -0.904 3.111 -0.595 2.181 RESID 91 (T): -3.795 0.089 0.598 -1.055 0.915 0.047 RESID 92 (E): 4.271 -0.031 -1.240 -0.396 -0.388 0.871 RESID 93 (H): -1.138 -0.113 -0.192 0.355 0.810 -0.337 DATA CS_STAT_INFO N RMS: 3.440 ppm Count: 87 Average Difference: -0.285 +/- 3.448 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 99 Average Difference: -0.054 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 83 Average Difference: -0.257 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 90 Average Difference: -0.263 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.618 ppm Count: 82 Average Difference: -0.448 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 87 Average Difference: -0.158 +/- 0.645 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 123.906 0.597 RESID 2 (A): HA 4.337 4.337 4.534 -0.197 RESID 2 (A): C 177.688 177.688 178.190 -0.502 RESID 2 (A): CA 52.598 52.598 52.049 0.549 RESID 2 (A): CB 19.375 19.375 19.586 -0.211 RESID 2 (A): H 8.639 8.639 8.108 0.531 RESID 3 (M): N 120.183 120.183 117.540 2.643 RESID 3 (M): HA 4.402 4.402 4.344 0.058 RESID 3 (M): C 176.072 176.072 175.907 0.165 RESID 3 (M): CA 55.636 55.636 55.926 -0.290 RESID 3 (M): CB 32.936 32.936 33.262 -0.326 RESID 3 (M): H 8.483 8.483 7.805 0.678 RESID 4 (E): N 123.573 123.573 119.014 4.559 RESID 4 (E): HA 4.255 4.255 4.116 0.139 RESID 4 (E): C 175.719 175.719 176.205 -0.486 RESID 4 (E): CA 56.516 56.516 56.987 -0.471 RESID 4 (E): CB 30.209 30.209 30.099 0.110 RESID 4 (E): H 8.417 8.417 8.036 0.381 RESID 5 (R): N 121.879 121.879 123.028 -1.149 RESID 5 (R): HA 4.327 4.327 3.886 0.441 RESID 5 (R): C 175.991 175.991 175.864 0.127 RESID 5 (R): CA 55.879 55.879 57.011 -1.132 RESID 5 (R): CB 31.336 31.336 27.500 3.836 RESID 5 (R): H 8.099 8.099 8.757 -0.658 RESID 6 (E): N 124.508 124.508 120.688 3.820 RESID 6 (E): HA 4.245 4.245 4.076 0.169 RESID 6 (E): C 174.941 174.941 176.637 -1.696 RESID 6 (E): CA 56.775 56.775 57.223 -0.448 RESID 6 (E): CB 30.421 30.421 30.735 -0.314 RESID 6 (E): H 8.560 8.560 7.926 0.634 RESID 7 (D): N 117.067 117.067 121.549 -4.482 RESID 7 (D): HA 4.520 4.520 4.658 -0.138 RESID 7 (D): C 174.744 174.744 174.937 -0.193 RESID 7 (D): CA 53.697 53.697 53.726 -0.029 RESID 7 (D): CB 42.222 42.222 40.891 1.331 RESID 7 (D): H 8.237 8.237 8.656 -0.419 RESID 8 (E): N 116.268 116.268 118.123 -1.855 RESID 8 (E): HA 4.083 4.083 4.405 -0.322 RESID 8 (E): C 173.257 173.257 173.849 -0.592 RESID 8 (E): CA 54.382 54.382 54.684 -0.301 RESID 8 (E): CB 32.438 32.438 32.505 -0.067 RESID 8 (E): H 7.005 7.005 7.382 -0.377 RESID 9 (C): N 124.211 124.211 124.583 -0.372 RESID 9 (C): HA 4.157 4.157 4.699 -0.542 RESID 9 (C): C 178.384 178.384 175.890 2.494 RESID 9 (C): CA 57.640 57.640 57.919 -0.279 RESID 9 (C): CB 31.396 31.396 26.096 5.300 RESID 9 (C): H 8.220 8.220 8.639 -0.419 RESID 10 (F): N 131.759 131.759 128.723 3.036 RESID 10 (F): HA 4.695 4.695 4.120 0.575 RESID 10 (F): C 176.194 176.194 176.035 0.159 RESID 10 (F): CA 55.935 55.935 60.815 -4.880 RESID 10 (F): CB 38.279 38.279 39.467 -1.188 RESID 10 (F): H 8.765 8.765 8.307 0.458 RESID 11 (S): N 114.027 114.027 114.431 -0.404 RESID 11 (S): HA 4.331 4.331 4.229 0.102 RESID 11 (S): C 175.836 175.836 175.004 0.832 RESID 11 (S): CA 61.956 61.956 60.537 1.419 RESID 11 (S): CB 63.774 63.774 63.019 0.755 RESID 11 (S): H 8.686 8.686 8.243 0.443 RESID 12 (C): N 118.224 118.224 117.441 0.783 RESID 12 (C): HA 5.121 5.121 4.779 0.342 RESID 12 (C): C 176.817 176.817 175.525 1.292 RESID 12 (C): CA 58.693 58.693 59.064 -0.371 RESID 12 (C): CB 32.837 32.837 30.771 2.066 RESID 12 (C): H 8.195 8.195 7.425 0.770 RESID 13 (G): N 114.509 114.509 109.207 5.302 RESID 13 (G): C 173.093 173.093 173.357 -0.264 RESID 13 (G): CA 46.346 46.346 45.440 0.906 RESID 13 (G): H 8.385 8.385 8.608 -0.223 RESID 14 (D): N 122.123 122.123 119.566 2.557 RESID 14 (D): HA 5.294 5.294 4.905 0.389 RESID 14 (D): C 176.111 176.111 174.608 1.503 RESID 14 (D): CA 53.304 53.304 53.661 -0.357 RESID 14 (D): CB 43.175 43.175 44.892 -1.717 RESID 14 (D): H 8.512 8.512 7.633 0.879 RESID 15 (A): N 123.765 123.765 122.448 1.317 RESID 15 (A): HA 4.679 4.679 4.649 0.030 RESID 15 (A): C 177.375 177.375 176.554 0.821 RESID 15 (A): CA 51.216 51.216 52.024 -0.808 RESID 15 (A): CB 19.842 19.842 20.970 -1.128 RESID 15 (A): H 8.538 8.538 8.490 0.048 RESID 16 (G): N 108.898 108.898 109.600 -0.702 RESID 16 (G): C 172.132 172.132 173.161 -1.029 RESID 16 (G): CA 45.320 45.320 45.844 -0.524 RESID 16 (G): H 8.304 8.304 7.977 0.327 RESID 17 (Q): N 125.473 125.473 122.679 2.794 RESID 17 (Q): HA 4.359 4.359 4.353 0.006 RESID 17 (Q): C 175.263 175.263 175.063 0.200 RESID 17 (Q): CA 55.779 55.779 55.863 -0.084 RESID 17 (Q): CB 27.927 27.927 28.186 -0.259 RESID 17 (Q): H 8.887 8.887 8.520 0.367 RESID 18 (L): N 127.246 127.246 127.122 0.124 RESID 18 (L): HA 4.714 4.714 5.213 -0.499 RESID 18 (L): C 177.078 177.078 176.344 0.734 RESID 18 (L): CA 53.755 53.755 53.399 0.356 RESID 18 (L): CB 44.191 44.191 43.457 0.734 RESID 18 (L): H 8.322 8.322 8.123 0.199 RESID 19 (V): N 121.280 121.280 123.993 -2.713 RESID 19 (V): HA 4.547 4.547 4.412 0.135 RESID 19 (V): C 175.238 175.238 174.376 0.862 RESID 19 (V): CA 59.975 59.975 59.903 0.072 RESID 19 (V): CB 33.809 33.809 34.335 -0.526 RESID 19 (V): H 9.789 9.789 9.134 0.655 RESID 20 (S): N 118.562 118.562 123.261 -4.699 RESID 20 (S): HA 5.062 5.062 4.619 0.443 RESID 20 (S): C 174.439 174.439 173.915 0.524 RESID 20 (S): CA 57.132 57.132 57.623 -0.491 RESID 20 (S): CB 64.811 64.811 64.445 0.366 RESID 20 (S): H 8.638 8.638 8.541 0.097 RESID 21 (C): N 125.432 125.432 125.467 -0.035 RESID 21 (C): HA 4.311 4.311 4.611 -0.300 RESID 21 (C): CA 61.656 61.656 59.694 1.962 RESID 21 (C): CB 31.029 31.029 26.678 4.351 RESID 21 (C): H 8.132 8.132 8.525 -0.393 RESID 22 (K): N 125.587 125.587 127.632 -2.045 RESID 22 (K): HA 4.648 4.648 4.393 0.255 RESID 22 (K): C 177.460 177.460 175.936 1.524 RESID 22 (K): H 8.294 8.294 8.858 -0.564 RESID 23 (K): N 130.703 130.703 120.853 9.850 RESID 23 (K): HA 4.385 4.385 4.722 -0.337 RESID 23 (K): CA 55.222 55.222 52.750 2.472 RESID 23 (K): CB 33.949 33.949 34.387 -0.438 RESID 23 (K): H 9.496 9.496 7.767 1.729 RESID 24 (P): HA 4.198 4.198 4.262 -0.064 RESID 24 (P): C 177.835 177.835 177.691 0.144 RESID 24 (P): CA 64.454 64.454 64.184 0.270 RESID 24 (P): CB 31.420 31.420 31.416 0.004 RESID 25 (G): N 114.246 114.246 111.855 2.391 RESID 25 (G): C 173.630 173.630 174.734 -1.104 RESID 25 (G): CA 45.200 45.200 44.681 0.519 RESID 25 (G): H 8.823 8.823 8.861 -0.038 RESID 26 (C): N 126.002 126.002 122.166 3.836 RESID 26 (C): HA 5.014 5.014 4.850 0.164 RESID 26 (C): CA 56.747 56.747 56.267 0.480 RESID 26 (C): CB 32.711 32.711 27.470 5.241 RESID 26 (C): H 8.076 8.076 7.813 0.263 RESID 27 (P): HA 4.802 4.802 4.579 0.223 RESID 27 (P): C 175.970 175.970 175.707 0.263 RESID 27 (P): CA 63.334 63.334 62.867 0.467 RESID 27 (P): CB 32.920 32.920 32.004 0.916 RESID 28 (K): N 121.413 121.413 118.964 2.449 RESID 28 (K): HA 3.889 3.889 4.320 -0.431 RESID 28 (K): C 175.961 175.961 174.639 1.322 RESID 28 (K): CA 55.327 55.327 55.172 0.155 RESID 28 (K): CB 32.132 32.132 34.556 -2.424 RESID 28 (K): H 8.353 8.353 7.354 0.999 RESID 29 (V): N 115.183 115.183 119.127 -3.944 RESID 29 (V): HA 5.286 5.286 4.286 1.000 RESID 29 (V): C 174.480 174.480 173.145 1.335 RESID 29 (V): CA 58.616 58.616 59.538 -0.922 RESID 29 (V): CB 35.526 35.526 35.435 0.091 RESID 29 (V): H 8.346 8.346 8.256 0.090 RESID 30 (Y): N 114.639 114.639 119.560 -4.921 RESID 30 (Y): HA 5.821 5.821 4.673 1.148 RESID 30 (Y): C 177.221 177.221 174.511 2.710 RESID 30 (Y): CA 56.989 56.989 56.330 0.659 RESID 30 (Y): CB 45.110 45.110 42.218 2.892 RESID 30 (Y): H 8.792 8.792 8.490 0.302 RESID 31 (H): N 121.470 121.470 119.039 2.431 RESID 31 (H): HA 4.890 4.890 5.312 -0.422 RESID 31 (H): C 177.595 177.595 176.387 1.208 RESID 31 (H): CA 58.141 58.141 55.277 2.864 RESID 31 (H): CB 30.737 30.737 30.909 -0.172 RESID 31 (H): H 9.164 9.164 8.271 0.893 RESID 32 (A): N 129.786 129.786 126.279 3.507 RESID 32 (A): HA 3.829 3.829 3.991 -0.162 RESID 32 (A): C 180.494 180.494 178.410 2.084 RESID 32 (A): CA 56.044 56.044 55.360 0.684 RESID 32 (A): CB 17.179 17.179 18.738 -1.558 RESID 32 (A): H 9.768 9.768 8.486 1.282 RESID 33 (D): N 114.332 114.332 118.514 -4.182 RESID 33 (D): HA 4.521 4.521 4.391 0.130 RESID 33 (D): C 179.006 179.006 178.553 0.453 RESID 33 (D): CA 56.541 56.541 57.851 -1.310 RESID 33 (D): CB 40.316 40.316 40.630 -0.314 RESID 33 (D): H 8.832 8.832 8.741 0.091 RESID 34 (C): N 119.035 119.035 114.517 4.518 RESID 34 (C): HA 4.224 4.224 4.536 -0.312 RESID 34 (C): C 175.978 175.978 176.365 -0.387 RESID 34 (C): CA 63.491 63.491 59.905 3.586 RESID 34 (C): CB 28.925 28.925 26.609 2.316 RESID 34 (C): H 7.364 7.364 8.381 -1.017 RESID 35 (L): N 118.363 118.363 119.768 -1.405 RESID 35 (L): HA 4.404 4.404 4.357 0.047 RESID 35 (L): C 176.327 176.327 176.370 -0.043 RESID 35 (L): CA 53.966 53.966 54.566 -0.600 RESID 35 (L): CB 42.982 42.982 41.881 1.101 RESID 35 (L): H 7.135 7.135 7.629 -0.494 RESID 36 (N): N 116.501 116.501 116.679 -0.178 RESID 36 (N): HA 4.461 4.461 4.375 0.086 RESID 36 (N): C 175.075 175.075 175.117 -0.042 RESID 36 (N): CA 54.055 54.055 53.681 0.374 RESID 36 (N): CB 37.552 37.552 37.755 -0.203 RESID 36 (N): H 7.974 7.974 7.634 0.340 RESID 37 (L): N 119.139 119.139 120.522 -1.383 RESID 37 (L): HA 4.472 4.472 4.456 0.016 RESID 37 (L): C 178.114 178.114 177.056 1.058 RESID 37 (L): CA 54.421 54.421 54.628 -0.207 RESID 37 (L): CB 42.937 42.937 39.748 3.188 RESID 37 (L): H 7.953 7.953 8.339 -0.386 RESID 38 (T): N 113.698 113.698 116.266 -2.568 RESID 38 (T): HA 4.224 4.224 4.144 0.080 RESID 38 (T): C 174.325 174.325 175.002 -0.677 RESID 38 (T): CA 62.608 62.608 64.086 -1.478 RESID 38 (T): CB 69.163 69.163 69.153 0.010 RESID 38 (T): H 8.465 8.465 7.772 0.693 RESID 39 (K): N 120.070 120.070 121.616 -1.546 RESID 39 (K): HA 4.383 4.383 4.394 -0.011 RESID 39 (K): C 175.570 175.570 175.310 0.260 RESID 39 (K): CA 54.864 54.864 54.852 0.012 RESID 39 (K): CB 34.079 34.079 33.282 0.796 RESID 39 (K): H 7.595 7.595 8.129 -0.534 RESID 40 (R): N 123.383 123.383 126.008 -2.625 RESID 40 (R): HA 4.163 4.163 4.362 -0.199 RESID 40 (R): CA 54.474 54.474 54.651 -0.178 RESID 40 (R): CB 29.745 29.745 30.255 -0.510 RESID 40 (R): H 8.372 8.372 8.376 -0.004 RESID 41 (P): HA 4.081 4.081 4.520 -0.439 RESID 41 (P): C 176.215 176.215 175.330 0.885 RESID 41 (P): CA 63.151 63.151 62.854 0.297 RESID 41 (P): CB 32.154 32.154 31.994 0.160 RESID 42 (A): N 126.233 126.233 124.922 1.311 RESID 42 (A): HA 4.447 4.447 4.509 -0.062 RESID 42 (A): C 177.947 177.947 177.437 0.510 RESID 42 (A): CA 51.741 51.741 51.682 0.059 RESID 42 (A): CB 20.295 20.295 21.285 -0.990 RESID 42 (A): H 8.368 8.368 7.964 0.404 RESID 43 (G): N 108.071 108.071 110.635 -2.564 RESID 43 (G): C 174.630 174.630 174.258 0.372 RESID 43 (G): CA 45.871 45.871 45.185 0.686 RESID 43 (G): H 8.499 8.499 8.422 0.077 RESID 44 (K): N 123.859 123.859 124.307 -0.448 RESID 44 (K): HA 4.325 4.325 4.610 -0.285 RESID 44 (K): CA 56.012 56.012 55.629 0.383 RESID 44 (K): CB 31.307 31.307 33.287 -1.980 RESID 44 (K): H 8.485 8.485 8.381 0.104 RESID 45 (W): N 124.364 124.364 127.109 -2.745 RESID 45 (W): HA 4.317 4.317 4.822 -0.505 RESID 45 (W): CA 58.972 58.972 56.802 2.170 RESID 45 (W): CB 29.468 29.468 31.463 -1.995 RESID 45 (W): H 7.419 7.419 8.841 -1.422 RESID 46 (E): N 124.890 124.890 127.152 -2.262 RESID 46 (E): HA 4.623 4.623 4.436 0.187 RESID 46 (E): CA 53.864 53.864 54.271 -0.407 RESID 46 (E): H 7.623 7.623 8.041 -0.418 RESID 47 (C): N 130.384 130.384 122.540 7.844 RESID 47 (C): HA 4.623 4.623 3.796 0.827 RESID 47 (C): H 9.574 9.574 8.005 1.569 RESID 48 (P): HA 4.704 4.704 4.274 0.430 RESID 48 (P): C 177.973 177.973 177.687 0.286 RESID 48 (P): CA 64.380 64.380 64.423 -0.043 RESID 48 (P): CB 31.545 31.545 31.541 0.003 RESID 49 (W): N 124.314 124.314 120.171 4.143 RESID 49 (W): HA 5.248 5.248 4.752 0.496 RESID 49 (W): C 179.054 179.054 175.288 3.766 RESID 49 (W): CA 56.304 56.304 57.529 -1.225 RESID 49 (W): CB 31.375 31.375 28.399 2.975 RESID 49 (W): H 8.504 8.504 7.931 0.573 RESID 50 (H): N 110.531 110.531 112.593 -2.062 RESID 50 (H): HA 4.479 4.479 4.744 -0.265 RESID 50 (H): C 175.070 175.070 174.650 0.420 RESID 50 (H): CA 56.068 56.068 55.531 0.537 RESID 50 (H): CB 28.267 28.267 30.583 -2.316 RESID 50 (H): H 7.178 7.178 7.532 -0.354 RESID 51 (Q): N 118.176 118.176 118.120 0.056 RESID 51 (Q): HA 4.638 4.638 5.092 -0.454 RESID 51 (Q): C 172.785 172.785 175.260 -2.475 RESID 51 (Q): CA 54.266 54.266 53.538 0.728 RESID 51 (Q): CB 30.779 30.779 31.146 -0.367 RESID 51 (Q): H 7.243 7.243 7.597 -0.354 RESID 52 (C): N 123.532 123.532 126.338 -2.806 RESID 52 (C): HA 4.049 4.049 4.410 -0.361 RESID 52 (C): C 177.807 177.807 176.372 1.435 RESID 52 (C): CA 58.257 58.257 59.602 -1.345 RESID 52 (C): CB 31.165 31.165 27.383 3.782 RESID 52 (C): H 9.344 9.344 9.110 0.234 RESID 53 (D): N 134.328 134.328 128.675 5.653 RESID 53 (D): HA 4.190 4.190 4.401 -0.211 RESID 53 (D): C 176.732 176.732 176.538 0.194 RESID 53 (D): CA 57.384 57.384 56.879 0.505 RESID 53 (D): CB 41.122 41.122 40.989 0.133 RESID 53 (D): H 9.185 9.185 8.833 0.352 RESID 54 (V): N 119.653 119.653 119.006 0.647 RESID 54 (V): HA 3.877 3.877 3.888 -0.011 RESID 54 (V): C 177.243 177.243 177.045 0.198 RESID 54 (V): CA 65.092 65.092 65.394 -0.302 RESID 54 (V): CB 33.012 33.012 32.337 0.675 RESID 54 (V): H 8.796 8.796 7.759 1.037 RESID 55 (C): N 115.992 115.992 114.362 1.630 RESID 55 (C): HA 5.112 5.112 5.051 0.061 RESID 55 (C): C 176.818 176.818 175.809 1.009 RESID 55 (C): CA 58.337 58.337 57.118 1.219 RESID 55 (C): CB 34.324 34.324 30.008 4.316 RESID 55 (C): H 7.604 7.604 7.870 -0.266 RESID 56 (G): N 114.227 114.227 110.632 3.595 RESID 56 (G): C 173.824 173.824 174.214 -0.390 RESID 56 (G): CA 46.409 46.409 46.155 0.254 RESID 56 (G): H 8.548 8.548 8.710 -0.162 RESID 57 (K): N 122.126 122.126 119.115 3.011 RESID 57 (K): HA 4.412 4.412 4.489 -0.077 RESID 57 (K): C 175.055 175.055 175.389 -0.334 RESID 57 (K): CA 56.717 56.717 54.789 1.928 RESID 57 (K): CB 33.143 33.143 34.438 -1.295 RESID 57 (K): H 8.314 8.314 7.415 0.899 RESID 58 (E): N 120.782 120.782 120.137 0.645 RESID 58 (E): HA 4.153 4.153 4.163 -0.010 RESID 58 (E): C 176.662 176.662 175.966 0.696 RESID 58 (E): CA 57.913 57.913 57.464 0.449 RESID 58 (E): CB 29.825 29.825 29.786 0.039 RESID 58 (E): H 8.502 8.502 8.577 -0.075 RESID 59 (A): N 127.052 127.052 128.431 -1.379 RESID 59 (A): HA 3.402 3.402 4.427 -1.025 RESID 59 (A): C 175.529 175.529 175.852 -0.323 RESID 59 (A): CA 52.238 52.238 51.120 1.118 RESID 59 (A): CB 19.006 19.006 20.335 -1.329 RESID 59 (A): H 7.812 7.812 8.326 -0.514 RESID 60 (A): N 122.703 122.703 125.071 -2.368 RESID 60 (A): HA 4.473 4.473 4.284 0.189 RESID 60 (A): C 176.087 176.087 176.741 -0.654 RESID 60 (A): CA 51.930 51.930 52.056 -0.126 RESID 60 (A): CB 23.146 23.146 20.623 2.523 RESID 60 (A): H 8.356 8.356 8.257 0.099 RESID 61 (S): N 114.279 114.279 114.723 -0.444 RESID 61 (S): HA 4.637 4.637 4.325 0.312 RESID 61 (S): C 171.865 171.865 172.615 -0.750 RESID 61 (S): CA 58.060 58.060 56.671 1.389 RESID 61 (S): CB 66.719 66.719 64.659 2.060 RESID 61 (S): H 7.427 7.427 7.836 -0.409 RESID 62 (F): N 123.075 123.075 120.419 2.656 RESID 62 (F): HA 4.342 4.342 4.540 -0.198 RESID 62 (F): C 174.547 174.547 175.503 -0.956 RESID 62 (F): CA 57.701 57.701 56.221 1.480 RESID 62 (F): CB 41.207 41.207 41.340 -0.133 RESID 62 (F): H 8.193 8.193 8.023 0.170 RESID 63 (C): N 126.326 126.326 125.464 0.862 RESID 63 (C): HA 4.297 4.297 4.466 -0.169 RESID 63 (C): C 176.289 176.289 176.335 -0.046 RESID 63 (C): CA 61.098 61.098 59.211 1.887 RESID 63 (C): CB 29.621 29.621 28.118 1.503 RESID 63 (C): H 9.106 9.106 8.871 0.235 RESID 64 (E): N 124.601 124.601 129.670 -5.069 RESID 64 (E): HA 4.887 4.887 4.819 0.068 RESID 64 (E): C 177.682 177.682 176.565 1.117 RESID 64 (E): CA 58.619 58.619 56.999 1.620 RESID 64 (E): CB 30.567 30.567 29.526 1.041 RESID 64 (E): H 8.911 8.911 9.004 -0.093 RESID 65 (M): N 121.669 121.669 116.043 5.626 RESID 65 (M): HA 4.536 4.536 4.656 -0.120 RESID 65 (M): C 173.906 173.906 175.016 -1.110 RESID 65 (M): CA 56.157 56.157 55.373 0.784 RESID 65 (M): CB 33.770 33.770 36.018 -2.248 RESID 65 (M): H 9.972 9.972 7.822 2.150 RESID 66 (C): N 127.827 127.827 114.572 13.255 RESID 66 (C): HA 3.424 3.424 4.685 -1.261 RESID 66 (C): CA 57.581 57.581 56.776 0.805 RESID 66 (C): CB 29.900 29.900 27.975 1.925 RESID 66 (C): H 8.286 8.286 7.656 0.630 RESID 67 (P): HA 4.660 4.660 4.415 0.245 RESID 67 (P): C 176.387 176.387 176.171 0.216 RESID 67 (P): CA 64.462 64.462 63.423 1.039 RESID 67 (P): CB 31.018 31.018 31.411 -0.393 RESID 68 (S): N 122.983 122.983 117.404 5.579 RESID 68 (S): HA 5.148 5.148 4.496 0.652 RESID 68 (S): C 173.421 173.421 173.419 0.002 RESID 68 (S): CA 59.799 59.799 57.931 1.869 RESID 68 (S): CB 64.047 64.047 63.164 0.883 RESID 68 (S): H 8.864 8.864 7.704 1.160 RESID 69 (S): N 115.147 115.147 120.932 -5.785 RESID 69 (S): HA 4.443 4.443 4.631 -0.188 RESID 69 (S): C 171.436 171.436 172.473 -1.037 RESID 69 (S): CA 56.585 56.585 56.719 -0.134 RESID 69 (S): CB 63.959 63.959 65.326 -1.367 RESID 69 (S): H 7.874 7.874 7.941 -0.067 RESID 70 (F): N 112.477 112.477 116.721 -4.244 RESID 70 (F): HA 6.052 6.052 4.993 1.059 RESID 70 (F): C 176.905 176.905 175.225 1.680 RESID 70 (F): CA 57.026 57.026 56.736 0.290 RESID 70 (F): CB 45.774 45.774 43.477 2.297 RESID 70 (F): H 8.192 8.192 8.791 -0.599 RESID 71 (C): N 121.843 121.843 119.456 2.387 RESID 71 (C): HA 4.806 4.806 4.866 -0.060 RESID 71 (C): C 174.332 174.332 175.842 -1.510 RESID 71 (C): CA 58.618 58.618 56.745 1.873 RESID 71 (C): CB 30.249 30.249 30.416 -0.167 RESID 71 (C): H 9.511 9.511 8.605 0.906 RESID 72 (K): N 118.091 118.091 119.760 -1.669 RESID 72 (K): HA 3.679 3.679 3.829 -0.150 RESID 72 (K): C 177.831 177.831 179.326 -1.495 RESID 72 (K): CA 60.445 60.445 59.961 0.484 RESID 72 (K): CB 32.277 32.277 32.116 0.161 RESID 72 (K): H 8.804 8.804 8.665 0.139 RESID 73 (Q): N 118.381 118.381 116.414 1.967 RESID 73 (Q): HA 4.078 4.078 4.064 0.014 RESID 73 (Q): C 177.491 177.491 177.384 0.107 RESID 73 (Q): CA 57.894 57.894 58.025 -0.131 RESID 73 (Q): CB 28.754 28.754 28.956 -0.202 RESID 73 (Q): H 8.139 8.139 7.816 0.323 RESID 74 (H): N 117.140 117.140 114.927 2.213 RESID 74 (H): HA 5.015 5.015 4.714 0.301 RESID 74 (H): C 174.206 174.206 175.597 -1.391 RESID 74 (H): CA 57.692 57.692 56.024 1.668 RESID 74 (H): CB 32.739 32.739 29.878 2.861 RESID 74 (H): H 7.628 7.628 7.395 0.233 RESID 75 (R): N 115.977 115.977 118.308 -2.331 RESID 75 (R): HA 3.699 3.699 4.274 -0.575 RESID 75 (R): C 176.493 176.493 175.839 0.654 RESID 75 (R): CA 57.925 57.925 56.816 1.109 RESID 75 (R): CB 30.179 30.179 30.699 -0.520 RESID 75 (R): H 7.415 7.415 7.751 -0.336 RESID 76 (E): N 123.649 123.649 122.060 1.589 RESID 76 (E): HA 3.955 3.955 4.199 -0.244 RESID 76 (E): C 177.401 177.401 177.195 0.206 RESID 76 (E): CA 58.208 58.208 57.311 0.897 RESID 76 (E): CB 28.668 28.668 29.373 -0.706 RESID 76 (E): H 8.094 8.094 7.823 0.271 RESID 77 (G): N 114.787 114.787 113.740 1.047 RESID 77 (G): C 174.193 174.193 174.550 -0.357 RESID 77 (G): CA 45.502 45.502 46.195 -0.693 RESID 77 (G): H 8.831 8.831 9.049 -0.218 RESID 78 (M): N 115.494 115.494 115.879 -0.385 RESID 78 (M): HA 4.608 4.608 4.508 0.100 RESID 78 (M): C 175.808 175.808 174.897 0.911 RESID 78 (M): CA 53.865 53.865 55.021 -1.156 RESID 78 (M): CB 33.146 33.146 34.734 -1.589 RESID 78 (M): H 7.320 7.320 7.735 -0.415 RESID 79 (L): N 116.112 116.112 120.346 -4.234 RESID 79 (L): HA 5.083 5.083 4.750 0.333 RESID 79 (L): C 175.580 175.580 174.768 0.812 RESID 79 (L): CA 52.710 52.710 53.952 -1.242 RESID 79 (L): CB 46.268 46.268 45.272 0.996 RESID 79 (L): H 6.783 6.783 7.348 -0.565 RESID 80 (F): N 121.484 121.484 120.729 0.755 RESID 80 (F): HA 4.773 4.773 4.958 -0.185 RESID 80 (F): C 174.354 174.354 173.553 0.801 RESID 80 (F): CA 56.225 56.225 55.616 0.609 RESID 80 (F): CB 42.377 42.377 41.167 1.210 RESID 80 (F): H 9.296 9.296 8.329 0.967 RESID 81 (I): N 123.854 123.854 120.096 3.758 RESID 81 (I): HA 4.088 4.088 4.410 -0.322 RESID 81 (I): C 176.829 176.829 176.103 0.726 RESID 81 (I): CA 60.636 60.636 60.124 0.512 RESID 81 (I): CB 37.486 37.486 37.495 -0.009 RESID 81 (I): H 8.798 8.798 8.473 0.325 RESID 82 (S): N 124.730 124.730 121.579 3.151 RESID 82 (S): HA 4.530 4.530 4.630 -0.100 RESID 82 (S): C 177.460 177.460 175.238 2.222 RESID 82 (S): CA 58.180 58.180 58.036 0.144 RESID 82 (S): CB 64.054 64.054 64.492 -0.438 RESID 82 (S): H 8.898 8.898 8.678 0.220 RESID 83 (K): N 129.518 129.518 127.314 2.204 RESID 83 (K): HA 4.198 4.198 4.199 -0.001 RESID 83 (K): C 177.173 177.173 177.464 -0.291 RESID 83 (K): CA 57.848 57.848 58.774 -0.926 RESID 83 (K): CB 32.376 32.376 32.566 -0.190 RESID 83 (K): H 9.269 9.269 8.856 0.413 RESID 84 (L): N 120.539 120.539 119.888 0.651 RESID 84 (L): HA 4.284 4.284 4.267 0.017 RESID 84 (L): C 178.443 178.443 178.620 -0.177 RESID 84 (L): CA 56.827 56.827 56.939 -0.112 RESID 84 (L): CB 41.901 41.901 42.445 -0.544 RESID 84 (L): H 8.364 8.364 7.827 0.537 RESID 85 (D): N 114.333 114.333 116.752 -2.419 RESID 85 (D): HA 4.737 4.737 4.722 0.015 RESID 85 (D): C 177.413 177.413 177.524 -0.111 RESID 85 (D): CA 53.056 53.056 55.614 -2.558 RESID 85 (D): CB 42.065 42.065 42.213 -0.148 RESID 85 (D): H 7.326 7.326 8.203 -0.877 RESID 86 (G): N 108.607 108.607 107.385 1.222 RESID 86 (G): C 174.036 174.036 173.817 0.219 RESID 86 (G): CA 46.037 46.037 45.858 0.179 RESID 86 (G): H 7.901 7.901 7.962 -0.061 RESID 87 (R): N 120.598 120.598 119.438 1.160 RESID 87 (R): HA 4.345 4.345 4.588 -0.243 RESID 87 (R): C 175.968 175.968 176.408 -0.440 RESID 87 (R): CA 56.810 56.810 53.779 3.031 RESID 87 (R): CB 31.934 31.934 31.299 0.635 RESID 87 (R): H 7.948 7.948 7.696 0.252 RESID 88 (L): N 126.752 126.752 123.479 3.273 RESID 88 (L): HA 4.576 4.576 4.580 -0.004 RESID 88 (L): C 176.060 176.060 176.527 -0.467 RESID 88 (L): CA 55.558 55.558 55.834 -0.276 RESID 88 (L): CB 42.815 42.815 41.738 1.077 RESID 88 (L): H 8.968 8.968 9.407 -0.439 RESID 89 (S): N 118.859 118.859 119.213 -0.354 RESID 89 (S): HA 6.146 6.146 5.076 1.070 RESID 89 (S): C 174.338 174.338 173.430 0.908 RESID 89 (S): CA 56.311 56.311 56.331 -0.020 RESID 89 (S): CB 67.072 67.072 65.607 1.465 RESID 89 (S): H 9.083 9.083 9.021 0.062 RESID 90 (C): N 128.907 128.907 124.065 4.842 RESID 90 (C): HA 5.815 5.815 5.465 0.350 RESID 90 (C): C 176.386 176.386 177.174 -0.788 RESID 90 (C): CA 58.908 58.908 55.825 3.083 RESID 90 (C): CB 29.444 29.444 30.146 -0.702 RESID 90 (C): H 10.389 10.389 8.200 2.189 RESID 91 (T): N 108.692 108.692 111.442 -2.750 RESID 91 (T): HA 4.398 4.398 4.484 -0.086 RESID 91 (T): C 175.912 175.912 175.044 0.868 RESID 91 (T): CA 63.576 63.576 63.766 -0.190 RESID 91 (T): CB 69.172 69.172 68.337 0.835 RESID 91 (T): H 8.435 8.435 8.436 -0.001 RESID 92 (E): N 123.418 123.418 120.202 3.216 RESID 92 (E): HA 4.280 4.280 4.438 -0.158 RESID 92 (E): C 175.937 175.937 175.620 0.317 RESID 92 (E): CA 56.582 56.582 56.215 0.367 RESID 92 (E): CB 28.887 28.887 30.000 -1.113 RESID 92 (E): H 8.626 8.626 7.580 1.046 RESID 93 (H): N 117.178 117.178 118.688 -1.510 RESID 93 (H): HA 4.789 4.789 4.854 -0.065 RESID 93 (H): C 174.016 174.016 174.140 -0.124 RESID 93 (H): CA 54.275 54.275 54.245 0.030 RESID 93 (H): CB 29.373 29.373 29.169 0.204 RESID 93 (H): H 7.244 7.244 7.688 -0.444 N HA C CA CB H RESID 3 (M): 2.643 0.058 0.165 -0.290 -0.326 0.678 RESID 4 (E): 4.559 0.139 -0.486 -0.471 0.110 0.381 RESID 5 (R): -1.149 0.441 0.127 -1.132 3.836 -0.658 RESID 6 (E): 3.820 0.169 -1.696 -0.448 -0.314 0.634 RESID 7 (D): -4.482 -0.138 -0.193 -0.029 1.331 -0.419 RESID 8 (E): -1.855 -0.322 -0.592 -0.301 -0.067 -0.377 RESID 9 (C): -0.372 -0.542 2.494 -0.279 5.300 -0.419 RESID 10 (F): 3.036 0.575 0.159 -4.880 -1.188 0.458 RESID 11 (S): -0.404 0.102 0.832 1.419 0.755 0.443 RESID 12 (C): 0.783 0.342 1.292 -0.371 2.066 0.770 RESID 13 (G): 5.302 ----- -0.264 0.906 ----- -0.223 RESID 14 (D): 2.557 0.389 1.503 -0.357 -1.717 0.879 RESID 15 (A): 1.317 0.030 0.821 -0.808 -1.128 0.048 RESID 16 (G): -0.702 ----- -1.029 -0.524 ----- 0.327 RESID 17 (Q): 2.794 0.006 0.200 -0.084 -0.259 0.367 RESID 18 (L): 0.124 -0.499 0.734 0.356 0.734 0.199 RESID 19 (V): -2.713 0.135 0.862 0.072 -0.526 0.655 RESID 20 (S): -4.699 0.443 0.524 -0.491 0.366 0.097 RESID 21 (C): -0.035 -0.300 ----- 1.962 4.351 -0.393 RESID 22 (K): -2.045 0.255 1.524 ----- ----- -0.564 RESID 23 (K): 9.850 -0.337 ----- 2.472 -0.438 1.729 RESID 24 (P): ----- -0.064 0.144 0.270 0.004 ----- RESID 25 (G): 2.391 ----- -1.104 0.519 ----- -0.038 RESID 26 (C): 3.836 0.164 ----- 0.480 5.241 0.263 RESID 27 (P): ----- 0.223 0.263 0.467 0.916 ----- RESID 28 (K): 2.449 -0.431 1.322 0.155 -2.424 0.999 RESID 29 (V): -3.944 1.000 1.335 -0.922 0.091 0.090 RESID 30 (Y): -4.921 1.148 2.710 0.659 2.892 0.302 RESID 31 (H): 2.431 -0.422 1.208 2.864 -0.172 0.893 RESID 32 (A): 3.507 -0.162 2.084 0.684 -1.558 1.282 RESID 33 (D): -4.182 0.130 0.453 -1.310 -0.314 0.091 RESID 34 (C): 4.518 -0.312 -0.387 3.586 2.316 -1.017 RESID 35 (L): -1.405 0.047 -0.043 -0.600 1.101 -0.494 RESID 36 (N): -0.178 0.086 -0.042 0.374 -0.203 0.340 RESID 37 (L): -1.383 0.016 1.058 -0.207 3.188 -0.386 RESID 38 (T): -2.568 0.080 -0.677 -1.478 0.010 0.693 RESID 39 (K): -1.546 -0.011 0.260 0.012 0.796 -0.534 RESID 40 (R): -2.625 -0.199 ----- -0.178 -0.510 -0.004 RESID 41 (P): ----- -0.439 0.885 0.297 0.160 ----- RESID 42 (A): 1.311 -0.062 0.510 0.059 -0.990 0.404 RESID 43 (G): -2.564 ----- 0.372 0.686 ----- 0.077 RESID 44 (K): -0.448 -0.285 ----- 0.383 -1.980 0.104 RESID 45 (W): -2.745 -0.505 ----- 2.170 -1.995 -1.422 RESID 46 (E): -2.262 0.187 ----- -0.407 ----- -0.418 RESID 47 (C): 7.844 0.827 ----- ----- ----- 1.569 RESID 48 (P): ----- 0.430 0.286 -0.043 0.003 ----- RESID 49 (W): 4.143 0.496 3.766 -1.225 2.975 0.573 RESID 50 (H): -2.062 -0.265 0.420 0.537 -2.316 -0.354 RESID 51 (Q): 0.056 -0.454 -2.475 0.728 -0.367 -0.354 RESID 52 (C): -2.806 -0.361 1.435 -1.345 3.782 0.234 RESID 53 (D): 5.653 -0.211 0.194 0.505 0.133 0.352 RESID 54 (V): 0.647 -0.011 0.198 -0.302 0.675 1.037 RESID 55 (C): 1.630 0.061 1.009 1.219 4.316 -0.266 RESID 56 (G): 3.595 ----- -0.390 0.254 ----- -0.162 RESID 57 (K): 3.011 -0.077 -0.334 1.928 -1.295 0.899 RESID 58 (E): 0.645 -0.010 0.696 0.449 0.039 -0.075 RESID 59 (A): -1.379 -1.025 -0.323 1.118 -1.329 -0.514 RESID 60 (A): -2.368 0.189 -0.654 -0.126 2.523 0.099 RESID 61 (S): -0.444 0.312 -0.750 1.389 2.060 -0.409 RESID 62 (F): 2.656 -0.198 -0.956 1.480 -0.133 0.170 RESID 63 (C): 0.862 -0.169 -0.046 1.887 1.503 0.235 RESID 64 (E): -5.069 0.068 1.117 1.620 1.041 -0.093 RESID 65 (M): 5.626 -0.120 -1.110 0.784 -2.248 2.150 RESID 66 (C): 13.255 -1.261 ----- 0.805 1.925 0.630 RESID 67 (P): ----- 0.245 0.216 1.039 -0.393 ----- RESID 68 (S): 5.579 0.652 0.002 1.869 0.883 1.160 RESID 69 (S): -5.785 -0.188 -1.037 -0.134 -1.367 -0.067 RESID 70 (F): -4.244 1.059 1.680 0.290 2.297 -0.599 RESID 71 (C): 2.387 -0.060 -1.510 1.873 -0.167 0.906 RESID 72 (K): -1.669 -0.150 -1.495 0.484 0.161 0.139 RESID 73 (Q): 1.967 0.014 0.107 -0.131 -0.202 0.323 RESID 74 (H): 2.213 0.301 -1.391 1.668 2.861 0.233 RESID 75 (R): -2.331 -0.575 0.654 1.109 -0.520 -0.336 RESID 76 (E): 1.589 -0.244 0.206 0.897 -0.706 0.271 RESID 77 (G): 1.047 ----- -0.357 -0.693 ----- -0.218 RESID 78 (M): -0.385 0.100 0.911 -1.156 -1.589 -0.415 RESID 79 (L): -4.234 0.333 0.812 -1.242 0.996 -0.565 RESID 80 (F): 0.755 -0.185 0.801 0.609 1.210 0.967 RESID 81 (I): 3.758 -0.322 0.726 0.512 -0.009 0.325 RESID 82 (S): 3.151 -0.100 2.222 0.144 -0.438 0.220 RESID 83 (K): 2.204 -0.001 -0.291 -0.926 -0.190 0.413 RESID 84 (L): 0.651 0.017 -0.177 -0.112 -0.544 0.537 RESID 85 (D): -2.419 0.015 -0.111 -2.558 -0.148 -0.877 RESID 86 (G): 1.222 ----- 0.219 0.179 ----- -0.061 RESID 87 (R): 1.160 -0.243 -0.440 3.031 0.635 0.252 RESID 88 (L): 3.273 -0.004 -0.467 -0.276 1.077 -0.439 RESID 89 (S): -0.354 1.070 0.908 -0.020 1.465 0.062 RESID 90 (C): 4.842 0.350 -0.788 3.083 -0.702 2.189 RESID 91 (T): -2.750 -0.086 0.868 -0.190 0.835 -0.001 RESID 92 (E): 3.216 -0.158 0.317 0.367 -1.113 1.046 RESID 93 (H): -1.510 -0.065 -0.124 0.030 0.204 -0.444 DATA CS_STAT_INFO N RMS: 3.446 ppm Count: 87 Average Difference: -0.660 +/- 3.402 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 99 Average Difference: -0.053 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 83 Average Difference: -0.257 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 90 Average Difference: -0.303 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.746 ppm Count: 82 Average Difference: -0.452 +/- 1.697 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 87 Average Difference: -0.197 +/- 0.647 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 124.283 0.220 RESID 2 (A): HA 4.337 4.337 4.409 -0.072 RESID 2 (A): C 177.688 177.688 176.465 1.223 RESID 2 (A): CA 52.598 52.598 52.736 -0.138 RESID 2 (A): CB 19.375 19.375 19.570 -0.195 RESID 2 (A): H 8.639 8.639 8.279 0.360 RESID 3 (M): N 120.183 120.183 116.027 4.156 RESID 3 (M): HA 4.402 4.402 4.629 -0.227 RESID 3 (M): C 176.072 176.072 174.645 1.427 RESID 3 (M): CA 55.636 55.636 53.494 2.142 RESID 3 (M): CB 32.936 32.936 35.227 -2.291 RESID 3 (M): H 8.483 8.483 7.487 0.996 RESID 4 (E): N 123.573 123.573 118.185 5.388 RESID 4 (E): HA 4.255 4.255 4.054 0.201 RESID 4 (E): C 175.719 175.719 175.295 0.424 RESID 4 (E): CA 56.516 56.516 57.557 -1.041 RESID 4 (E): CB 30.209 30.209 29.317 0.892 RESID 4 (E): H 8.417 8.417 8.501 -0.084 RESID 5 (R): N 121.879 121.879 120.808 1.071 RESID 5 (R): HA 4.327 4.327 4.435 -0.108 RESID 5 (R): C 175.991 175.991 175.929 0.062 RESID 5 (R): CA 55.879 55.879 55.452 0.427 RESID 5 (R): CB 31.336 31.336 31.205 0.131 RESID 5 (R): H 8.099 8.099 8.432 -0.333 RESID 6 (E): N 124.508 124.508 124.342 0.166 RESID 6 (E): HA 4.245 4.245 4.103 0.142 RESID 6 (E): C 174.941 174.941 175.939 -0.998 RESID 6 (E): CA 56.775 56.775 56.859 -0.084 RESID 6 (E): CB 30.421 30.421 30.494 -0.073 RESID 6 (E): H 8.560 8.560 8.499 0.061 RESID 7 (D): N 117.067 117.067 122.661 -5.594 RESID 7 (D): HA 4.520 4.520 4.738 -0.218 RESID 7 (D): C 174.744 174.744 174.835 -0.091 RESID 7 (D): CA 53.697 53.697 54.234 -0.537 RESID 7 (D): CB 42.222 42.222 40.371 1.851 RESID 7 (D): H 8.237 8.237 8.597 -0.360 RESID 8 (E): N 116.268 116.268 119.374 -3.106 RESID 8 (E): HA 4.083 4.083 4.371 -0.288 RESID 8 (E): C 173.257 173.257 174.055 -0.798 RESID 8 (E): CA 54.382 54.382 55.382 -1.000 RESID 8 (E): CB 32.438 32.438 32.656 -0.218 RESID 8 (E): H 7.005 7.005 7.421 -0.416 RESID 9 (C): N 124.211 124.211 125.104 -0.893 RESID 9 (C): HA 4.157 4.157 4.821 -0.664 RESID 9 (C): C 178.384 178.384 175.731 2.653 RESID 9 (C): CA 57.640 57.640 57.889 -0.249 RESID 9 (C): CB 31.396 31.396 26.300 5.096 RESID 9 (C): H 8.220 8.220 8.847 -0.627 RESID 10 (F): N 131.759 131.759 128.264 3.495 RESID 10 (F): HA 4.695 4.695 4.249 0.446 RESID 10 (F): C 176.194 176.194 175.995 0.199 RESID 10 (F): CA 55.935 55.935 60.467 -4.532 RESID 10 (F): CB 38.279 38.279 39.792 -1.513 RESID 10 (F): H 8.765 8.765 8.232 0.533 RESID 11 (S): N 114.027 114.027 114.841 -0.814 RESID 11 (S): HA 4.331 4.331 4.239 0.092 RESID 11 (S): C 175.836 175.836 175.018 0.818 RESID 11 (S): CA 61.956 61.956 61.029 0.927 RESID 11 (S): CB 63.774 63.774 63.494 0.280 RESID 11 (S): H 8.686 8.686 8.111 0.575 RESID 12 (C): N 118.224 118.224 116.814 1.410 RESID 12 (C): HA 5.121 5.121 4.790 0.331 RESID 12 (C): C 176.817 176.817 175.812 1.005 RESID 12 (C): CA 58.693 58.693 59.127 -0.434 RESID 12 (C): CB 32.837 32.837 30.775 2.062 RESID 12 (C): H 8.195 8.195 7.574 0.621 RESID 13 (G): N 114.509 114.509 109.061 5.448 RESID 13 (G): C 173.093 173.093 173.584 -0.491 RESID 13 (G): CA 46.346 46.346 45.214 1.132 RESID 13 (G): H 8.385 8.385 8.616 -0.231 RESID 14 (D): N 122.123 122.123 121.113 1.010 RESID 14 (D): HA 5.294 5.294 4.962 0.332 RESID 14 (D): C 176.111 176.111 174.610 1.501 RESID 14 (D): CA 53.304 53.304 53.743 -0.439 RESID 14 (D): CB 43.175 43.175 44.045 -0.870 RESID 14 (D): H 8.512 8.512 7.940 0.572 RESID 15 (A): N 123.765 123.765 122.862 0.903 RESID 15 (A): HA 4.679 4.679 4.508 0.171 RESID 15 (A): C 177.375 177.375 177.033 0.342 RESID 15 (A): CA 51.216 51.216 51.602 -0.386 RESID 15 (A): CB 19.842 19.842 21.520 -1.677 RESID 15 (A): H 8.538 8.538 8.370 0.168 RESID 16 (G): N 108.898 108.898 110.412 -1.514 RESID 16 (G): C 172.132 172.132 173.615 -1.483 RESID 16 (G): CA 45.320 45.320 45.279 0.041 RESID 16 (G): H 8.304 8.304 8.154 0.150 RESID 17 (Q): N 125.473 125.473 123.735 1.738 RESID 17 (Q): HA 4.359 4.359 4.435 -0.076 RESID 17 (Q): C 175.263 175.263 174.938 0.325 RESID 17 (Q): CA 55.779 55.779 55.681 0.098 RESID 17 (Q): CB 27.927 27.927 28.319 -0.392 RESID 17 (Q): H 8.887 8.887 8.514 0.373 RESID 18 (L): N 127.246 127.246 125.904 1.342 RESID 18 (L): HA 4.714 4.714 5.056 -0.342 RESID 18 (L): C 177.078 177.078 176.069 1.009 RESID 18 (L): CA 53.755 53.755 53.432 0.323 RESID 18 (L): CB 44.191 44.191 44.193 -0.002 RESID 18 (L): H 8.322 8.322 7.967 0.355 RESID 19 (V): N 121.280 121.280 123.059 -1.779 RESID 19 (V): HA 4.547 4.547 4.454 0.093 RESID 19 (V): C 175.238 175.238 174.136 1.102 RESID 19 (V): CA 59.975 59.975 60.444 -0.469 RESID 19 (V): CB 33.809 33.809 35.084 -1.275 RESID 19 (V): H 9.789 9.789 9.188 0.601 RESID 20 (S): N 118.562 118.562 122.387 -3.825 RESID 20 (S): HA 5.062 5.062 4.720 0.342 RESID 20 (S): C 174.439 174.439 174.280 0.159 RESID 20 (S): CA 57.132 57.132 57.058 0.074 RESID 20 (S): CB 64.811 64.811 64.450 0.361 RESID 20 (S): H 8.638 8.638 8.311 0.327 RESID 21 (C): N 125.432 125.432 123.664 1.768 RESID 21 (C): HA 4.311 4.311 4.654 -0.343 RESID 21 (C): CA 61.656 61.656 59.673 1.982 RESID 21 (C): CB 31.029 31.029 27.956 3.073 RESID 21 (C): H 8.132 8.132 8.462 -0.330 RESID 22 (K): N 125.587 125.587 124.719 0.868 RESID 22 (K): HA 4.648 4.648 4.356 0.292 RESID 22 (K): C 177.460 177.460 176.074 1.386 RESID 22 (K): H 8.294 8.294 8.851 -0.557 RESID 23 (K): N 130.703 130.703 120.746 9.957 RESID 23 (K): HA 4.385 4.385 4.788 -0.403 RESID 23 (K): CA 55.222 55.222 53.343 1.879 RESID 23 (K): CB 33.949 33.949 33.867 0.082 RESID 23 (K): H 9.496 9.496 7.820 1.676 RESID 24 (P): HA 4.198 4.198 4.350 -0.152 RESID 24 (P): C 177.835 177.835 177.587 0.248 RESID 24 (P): CA 64.454 64.454 64.054 0.400 RESID 24 (P): CB 31.420 31.420 31.560 -0.140 RESID 25 (G): N 114.246 114.246 111.257 2.989 RESID 25 (G): C 173.630 173.630 174.212 -0.582 RESID 25 (G): CA 45.200 45.200 44.786 0.414 RESID 25 (G): H 8.823 8.823 8.810 0.013 RESID 26 (C): N 126.002 126.002 122.360 3.642 RESID 26 (C): HA 5.014 5.014 5.023 -0.009 RESID 26 (C): CA 56.747 56.747 55.213 1.534 RESID 26 (C): CB 32.711 32.711 28.058 4.653 RESID 26 (C): H 8.076 8.076 7.813 0.263 RESID 27 (P): HA 4.802 4.802 4.913 -0.111 RESID 27 (P): C 175.970 175.970 175.993 -0.023 RESID 27 (P): CA 63.334 63.334 63.005 0.329 RESID 27 (P): CB 32.920 32.920 32.138 0.782 RESID 28 (K): N 121.413 121.413 119.937 1.476 RESID 28 (K): HA 3.889 3.889 4.123 -0.234 RESID 28 (K): C 175.961 175.961 174.723 1.238 RESID 28 (K): CA 55.327 55.327 56.192 -0.865 RESID 28 (K): CB 32.132 32.132 33.320 -1.188 RESID 28 (K): H 8.353 8.353 7.464 0.889 RESID 29 (V): N 115.183 115.183 119.303 -4.120 RESID 29 (V): HA 5.286 5.286 4.235 1.051 RESID 29 (V): C 174.480 174.480 173.020 1.460 RESID 29 (V): CA 58.616 58.616 60.229 -1.613 RESID 29 (V): CB 35.526 35.526 35.744 -0.218 RESID 29 (V): H 8.346 8.346 7.949 0.397 RESID 30 (Y): N 114.639 114.639 119.941 -5.302 RESID 30 (Y): HA 5.821 5.821 4.713 1.108 RESID 30 (Y): C 177.221 177.221 174.369 2.852 RESID 30 (Y): CA 56.989 56.989 55.961 1.028 RESID 30 (Y): CB 45.110 45.110 41.851 3.259 RESID 30 (Y): H 8.792 8.792 8.479 0.313 RESID 31 (H): N 121.470 121.470 119.157 2.313 RESID 31 (H): HA 4.890 4.890 5.082 -0.192 RESID 31 (H): C 177.595 177.595 176.276 1.319 RESID 31 (H): CA 58.141 58.141 55.644 2.497 RESID 31 (H): CB 30.737 30.737 30.704 0.033 RESID 31 (H): H 9.164 9.164 8.260 0.904 RESID 32 (A): N 129.786 129.786 127.598 2.188 RESID 32 (A): HA 3.829 3.829 3.919 -0.090 RESID 32 (A): C 180.494 180.494 178.352 2.142 RESID 32 (A): CA 56.044 56.044 55.587 0.457 RESID 32 (A): CB 17.179 17.179 18.836 -1.657 RESID 32 (A): H 9.768 9.768 8.864 0.904 RESID 33 (D): N 114.332 114.332 117.964 -3.632 RESID 33 (D): HA 4.521 4.521 4.387 0.134 RESID 33 (D): C 179.006 179.006 178.555 0.451 RESID 33 (D): CA 56.541 56.541 57.348 -0.807 RESID 33 (D): CB 40.316 40.316 40.758 -0.442 RESID 33 (D): H 8.832 8.832 8.614 0.218 RESID 34 (C): N 119.035 119.035 115.152 3.883 RESID 34 (C): HA 4.224 4.224 4.360 -0.136 RESID 34 (C): C 175.978 175.978 176.352 -0.374 RESID 34 (C): CA 63.491 63.491 59.537 3.954 RESID 34 (C): CB 28.925 28.925 26.549 2.376 RESID 34 (C): H 7.364 7.364 8.513 -1.149 RESID 35 (L): N 118.363 118.363 120.400 -2.037 RESID 35 (L): HA 4.404 4.404 4.396 0.008 RESID 35 (L): C 176.327 176.327 176.352 -0.025 RESID 35 (L): CA 53.966 53.966 54.669 -0.703 RESID 35 (L): CB 42.982 42.982 42.021 0.961 RESID 35 (L): H 7.135 7.135 7.714 -0.579 RESID 36 (N): N 116.501 116.501 116.459 0.042 RESID 36 (N): HA 4.461 4.461 4.438 0.023 RESID 36 (N): C 175.075 175.075 174.964 0.111 RESID 36 (N): CA 54.055 54.055 53.724 0.331 RESID 36 (N): CB 37.552 37.552 37.490 0.062 RESID 36 (N): H 7.974 7.974 7.824 0.150 RESID 37 (L): N 119.139 119.139 118.948 0.191 RESID 37 (L): HA 4.472 4.472 4.348 0.124 RESID 37 (L): C 178.114 178.114 176.941 1.173 RESID 37 (L): CA 54.421 54.421 54.723 -0.302 RESID 37 (L): CB 42.937 42.937 39.952 2.985 RESID 37 (L): H 7.953 7.953 8.424 -0.471 RESID 38 (T): N 113.698 113.698 117.274 -3.576 RESID 38 (T): HA 4.224 4.224 4.156 0.068 RESID 38 (T): C 174.325 174.325 174.829 -0.504 RESID 38 (T): CA 62.608 62.608 64.372 -1.764 RESID 38 (T): CB 69.163 69.163 69.160 0.003 RESID 38 (T): H 8.465 8.465 7.877 0.588 RESID 39 (K): N 120.070 120.070 121.445 -1.375 RESID 39 (K): HA 4.383 4.383 4.444 -0.061 RESID 39 (K): C 175.570 175.570 175.412 0.158 RESID 39 (K): CA 54.864 54.864 55.174 -0.310 RESID 39 (K): CB 34.079 34.079 33.684 0.395 RESID 39 (K): H 7.595 7.595 8.099 -0.504 RESID 40 (R): N 123.383 123.383 123.310 0.073 RESID 40 (R): HA 4.163 4.163 4.512 -0.349 RESID 40 (R): CA 54.474 54.474 54.045 0.429 RESID 40 (R): CB 29.745 29.745 29.901 -0.156 RESID 40 (R): H 8.372 8.372 8.289 0.083 RESID 41 (P): HA 4.081 4.081 4.452 -0.371 RESID 41 (P): C 176.215 176.215 175.701 0.514 RESID 41 (P): CA 63.151 63.151 62.818 0.333 RESID 41 (P): CB 32.154 32.154 32.042 0.112 RESID 42 (A): N 126.233 126.233 125.389 0.844 RESID 42 (A): HA 4.447 4.447 4.580 -0.133 RESID 42 (A): C 177.947 177.947 177.227 0.720 RESID 42 (A): CA 51.741 51.741 51.934 -0.193 RESID 42 (A): CB 20.295 20.295 20.803 -0.508 RESID 42 (A): H 8.368 8.368 8.115 0.253 RESID 43 (G): N 108.071 108.071 112.062 -3.991 RESID 43 (G): C 174.630 174.630 173.375 1.255 RESID 43 (G): CA 45.871 45.871 45.041 0.830 RESID 43 (G): H 8.499 8.499 8.499 -0.000 RESID 44 (K): N 123.859 123.859 123.260 0.599 RESID 44 (K): HA 4.325 4.325 4.719 -0.394 RESID 44 (K): CA 56.012 56.012 55.732 0.280 RESID 44 (K): CB 31.307 31.307 33.478 -2.171 RESID 44 (K): H 8.485 8.485 8.371 0.114 RESID 45 (W): N 124.364 124.364 127.212 -2.848 RESID 45 (W): HA 4.317 4.317 4.760 -0.443 RESID 45 (W): CA 58.972 58.972 56.385 2.587 RESID 45 (W): CB 29.468 29.468 30.804 -1.336 RESID 45 (W): H 7.419 7.419 8.872 -1.453 RESID 46 (E): N 124.890 124.890 127.975 -3.085 RESID 46 (E): HA 4.623 4.623 4.285 0.338 RESID 46 (E): CA 53.864 53.864 55.022 -1.158 RESID 46 (E): H 7.623 7.623 8.238 -0.615 RESID 47 (C): N 130.384 130.384 122.737 7.647 RESID 47 (C): HA 4.623 4.623 3.574 1.049 RESID 47 (C): H 9.574 9.574 7.816 1.758 RESID 48 (P): HA 4.704 4.704 4.179 0.525 RESID 48 (P): C 177.973 177.973 177.693 0.280 RESID 48 (P): CA 64.380 64.380 64.622 -0.242 RESID 48 (P): CB 31.545 31.545 31.443 0.102 RESID 49 (W): N 124.314 124.314 119.808 4.506 RESID 49 (W): HA 5.248 5.248 4.545 0.703 RESID 49 (W): C 179.054 179.054 175.371 3.683 RESID 49 (W): CA 56.304 56.304 57.541 -1.237 RESID 49 (W): CB 31.375 31.375 28.430 2.945 RESID 49 (W): H 8.504 8.504 7.816 0.688 RESID 50 (H): N 110.531 110.531 112.390 -1.859 RESID 50 (H): HA 4.479 4.479 4.842 -0.363 RESID 50 (H): C 175.070 175.070 174.896 0.174 RESID 50 (H): CA 56.068 56.068 54.907 1.161 RESID 50 (H): CB 28.267 28.267 30.398 -2.131 RESID 50 (H): H 7.178 7.178 7.969 -0.791 RESID 51 (Q): N 118.176 118.176 118.616 -0.440 RESID 51 (Q): HA 4.638 4.638 5.182 -0.544 RESID 51 (Q): C 172.785 172.785 174.930 -2.145 RESID 51 (Q): CA 54.266 54.266 53.572 0.695 RESID 51 (Q): CB 30.779 30.779 30.558 0.221 RESID 51 (Q): H 7.243 7.243 7.542 -0.299 RESID 52 (C): N 123.532 123.532 127.158 -3.626 RESID 52 (C): HA 4.049 4.049 4.462 -0.413 RESID 52 (C): C 177.807 177.807 176.179 1.628 RESID 52 (C): CA 58.257 58.257 59.381 -1.124 RESID 52 (C): CB 31.165 31.165 27.661 3.504 RESID 52 (C): H 9.344 9.344 9.124 0.220 RESID 53 (D): N 134.328 134.328 128.460 5.868 RESID 53 (D): HA 4.190 4.190 4.424 -0.234 RESID 53 (D): C 176.732 176.732 176.566 0.166 RESID 53 (D): CA 57.384 57.384 56.639 0.745 RESID 53 (D): CB 41.122 41.122 41.036 0.086 RESID 53 (D): H 9.185 9.185 8.803 0.382 RESID 54 (V): N 119.653 119.653 119.762 -0.109 RESID 54 (V): HA 3.877 3.877 3.996 -0.119 RESID 54 (V): C 177.243 177.243 176.793 0.450 RESID 54 (V): CA 65.092 65.092 64.768 0.324 RESID 54 (V): CB 33.012 33.012 32.440 0.572 RESID 54 (V): H 8.796 8.796 7.955 0.841 RESID 55 (C): N 115.992 115.992 115.378 0.614 RESID 55 (C): HA 5.112 5.112 4.956 0.156 RESID 55 (C): C 176.818 176.818 176.187 0.631 RESID 55 (C): CA 58.337 58.337 58.205 0.132 RESID 55 (C): CB 34.324 34.324 29.814 4.510 RESID 55 (C): H 7.604 7.604 8.140 -0.536 RESID 56 (G): N 114.227 114.227 111.070 3.157 RESID 56 (G): C 173.824 173.824 173.860 -0.036 RESID 56 (G): CA 46.409 46.409 45.716 0.693 RESID 56 (G): H 8.548 8.548 8.690 -0.142 RESID 57 (K): N 122.126 122.126 119.585 2.541 RESID 57 (K): HA 4.412 4.412 4.479 -0.067 RESID 57 (K): C 175.055 175.055 175.660 -0.605 RESID 57 (K): CA 56.717 56.717 55.105 1.612 RESID 57 (K): CB 33.143 33.143 34.003 -0.860 RESID 57 (K): H 8.314 8.314 7.434 0.880 RESID 58 (E): N 120.782 120.782 120.362 0.420 RESID 58 (E): HA 4.153 4.153 4.307 -0.154 RESID 58 (E): C 176.662 176.662 176.032 0.630 RESID 58 (E): CA 57.913 57.913 57.031 0.882 RESID 58 (E): CB 29.825 29.825 30.065 -0.240 RESID 58 (E): H 8.502 8.502 8.577 -0.075 RESID 59 (A): N 127.052 127.052 128.210 -1.158 RESID 59 (A): HA 3.402 3.402 4.498 -1.097 RESID 59 (A): C 175.529 175.529 176.006 -0.477 RESID 59 (A): CA 52.238 52.238 51.644 0.594 RESID 59 (A): CB 19.006 19.006 20.083 -1.077 RESID 59 (A): H 7.812 7.812 8.575 -0.763 RESID 60 (A): N 122.703 122.703 123.456 -0.753 RESID 60 (A): HA 4.473 4.473 4.484 -0.011 RESID 60 (A): C 176.087 176.087 176.636 -0.549 RESID 60 (A): CA 51.930 51.930 52.116 -0.186 RESID 60 (A): CB 23.146 23.146 20.917 2.229 RESID 60 (A): H 8.356 8.356 8.579 -0.223 RESID 61 (S): N 114.279 114.279 114.245 0.034 RESID 61 (S): HA 4.637 4.637 4.118 0.519 RESID 61 (S): C 171.865 171.865 172.867 -1.002 RESID 61 (S): CA 58.060 58.060 56.599 1.461 RESID 61 (S): CB 66.719 66.719 64.964 1.755 RESID 61 (S): H 7.427 7.427 7.863 -0.436 RESID 62 (F): N 123.075 123.075 119.217 3.858 RESID 62 (F): HA 4.342 4.342 4.545 -0.203 RESID 62 (F): C 174.547 174.547 175.551 -1.004 RESID 62 (F): CA 57.701 57.701 55.774 1.927 RESID 62 (F): CB 41.207 41.207 40.812 0.395 RESID 62 (F): H 8.193 8.193 7.757 0.436 RESID 63 (C): N 126.326 126.326 125.294 1.032 RESID 63 (C): HA 4.297 4.297 4.730 -0.433 RESID 63 (C): C 176.289 176.289 176.517 -0.228 RESID 63 (C): CA 61.098 61.098 58.626 2.472 RESID 63 (C): CB 29.621 29.621 27.688 1.933 RESID 63 (C): H 9.106 9.106 8.986 0.120 RESID 64 (E): N 124.601 124.601 129.334 -4.733 RESID 64 (E): HA 4.887 4.887 4.716 0.171 RESID 64 (E): C 177.682 177.682 176.963 0.719 RESID 64 (E): CA 58.619 58.619 57.534 1.085 RESID 64 (E): CB 30.567 30.567 29.739 0.828 RESID 64 (E): H 8.911 8.911 9.336 -0.425 RESID 65 (M): N 121.669 121.669 115.888 5.781 RESID 65 (M): HA 4.536 4.536 4.853 -0.317 RESID 65 (M): C 173.906 173.906 175.201 -1.295 RESID 65 (M): CA 56.157 56.157 55.684 0.473 RESID 65 (M): CB 33.770 33.770 34.671 -0.901 RESID 65 (M): H 9.972 9.972 8.547 1.425 RESID 66 (C): N 127.827 127.827 115.127 12.700 RESID 66 (C): HA 3.424 3.424 4.738 -1.314 RESID 66 (C): CA 57.581 57.581 57.307 0.274 RESID 66 (C): CB 29.900 29.900 28.919 0.981 RESID 66 (C): H 8.286 8.286 8.040 0.246 RESID 67 (P): HA 4.660 4.660 4.350 0.310 RESID 67 (P): C 176.387 176.387 175.612 0.775 RESID 67 (P): CA 64.462 64.462 63.376 1.086 RESID 67 (P): CB 31.018 31.018 30.486 0.532 RESID 68 (S): N 122.983 122.983 116.854 6.129 RESID 68 (S): HA 5.148 5.148 4.522 0.626 RESID 68 (S): C 173.421 173.421 173.139 0.282 RESID 68 (S): CA 59.799 59.799 58.493 1.306 RESID 68 (S): CB 64.047 64.047 64.710 -0.663 RESID 68 (S): H 8.864 8.864 7.698 1.166 RESID 69 (S): N 115.147 115.147 119.896 -4.749 RESID 69 (S): HA 4.443 4.443 5.013 -0.570 RESID 69 (S): C 171.436 171.436 172.475 -1.039 RESID 69 (S): CA 56.585 56.585 56.726 -0.141 RESID 69 (S): CB 63.959 63.959 66.007 -2.047 RESID 69 (S): H 7.874 7.874 8.261 -0.387 RESID 70 (F): N 112.477 112.477 116.921 -4.444 RESID 70 (F): HA 6.052 6.052 5.018 1.034 RESID 70 (F): C 176.905 176.905 175.112 1.793 RESID 70 (F): CA 57.026 57.026 56.814 0.212 RESID 70 (F): CB 45.774 45.774 43.683 2.091 RESID 70 (F): H 8.192 8.192 8.724 -0.532 RESID 71 (C): N 121.843 121.843 119.469 2.374 RESID 71 (C): HA 4.806 4.806 4.839 -0.033 RESID 71 (C): C 174.332 174.332 175.831 -1.499 RESID 71 (C): CA 58.618 58.618 56.841 1.777 RESID 71 (C): CB 30.249 30.249 30.325 -0.076 RESID 71 (C): H 9.511 9.511 8.699 0.812 RESID 72 (K): N 118.091 118.091 119.569 -1.478 RESID 72 (K): HA 3.679 3.679 3.859 -0.180 RESID 72 (K): C 177.831 177.831 179.211 -1.380 RESID 72 (K): CA 60.445 60.445 60.054 0.390 RESID 72 (K): CB 32.277 32.277 32.004 0.273 RESID 72 (K): H 8.804 8.804 8.709 0.095 RESID 73 (Q): N 118.381 118.381 116.998 1.383 RESID 73 (Q): HA 4.078 4.078 4.089 -0.011 RESID 73 (Q): C 177.491 177.491 177.979 -0.488 RESID 73 (Q): CA 57.894 57.894 58.011 -0.117 RESID 73 (Q): CB 28.754 28.754 28.800 -0.046 RESID 73 (Q): H 8.139 8.139 7.781 0.358 RESID 74 (H): N 117.140 117.140 115.812 1.328 RESID 74 (H): HA 5.015 5.015 4.684 0.331 RESID 74 (H): C 174.206 174.206 175.904 -1.698 RESID 74 (H): CA 57.692 57.692 56.292 1.400 RESID 74 (H): CB 32.739 32.739 29.958 2.781 RESID 74 (H): H 7.628 7.628 7.415 0.213 RESID 75 (R): N 115.977 115.977 118.335 -2.358 RESID 75 (R): HA 3.699 3.699 4.190 -0.491 RESID 75 (R): C 176.493 176.493 175.831 0.662 RESID 75 (R): CA 57.925 57.925 57.248 0.677 RESID 75 (R): CB 30.179 30.179 30.320 -0.141 RESID 75 (R): H 7.415 7.415 7.849 -0.434 RESID 76 (E): N 123.649 123.649 121.667 1.982 RESID 76 (E): HA 3.955 3.955 4.139 -0.184 RESID 76 (E): C 177.401 177.401 177.303 0.098 RESID 76 (E): CA 58.208 58.208 57.416 0.792 RESID 76 (E): CB 28.668 28.668 29.220 -0.551 RESID 76 (E): H 8.094 8.094 7.389 0.705 RESID 77 (G): N 114.787 114.787 114.321 0.466 RESID 77 (G): C 174.193 174.193 174.743 -0.550 RESID 77 (G): CA 45.502 45.502 46.490 -0.988 RESID 77 (G): H 8.831 8.831 9.107 -0.276 RESID 78 (M): N 115.494 115.494 117.114 -1.620 RESID 78 (M): HA 4.608 4.608 4.480 0.128 RESID 78 (M): C 175.808 175.808 175.137 0.671 RESID 78 (M): CA 53.865 53.865 55.090 -1.225 RESID 78 (M): CB 33.146 33.146 33.916 -0.770 RESID 78 (M): H 7.320 7.320 7.390 -0.070 RESID 79 (L): N 116.112 116.112 119.759 -3.647 RESID 79 (L): HA 5.083 5.083 4.771 0.312 RESID 79 (L): C 175.580 175.580 174.701 0.879 RESID 79 (L): CA 52.710 52.710 53.909 -1.199 RESID 79 (L): CB 46.268 46.268 45.388 0.880 RESID 79 (L): H 6.783 6.783 7.665 -0.882 RESID 80 (F): N 121.484 121.484 120.785 0.699 RESID 80 (F): HA 4.773 4.773 4.915 -0.142 RESID 80 (F): C 174.354 174.354 173.558 0.796 RESID 80 (F): CA 56.225 56.225 55.581 0.644 RESID 80 (F): CB 42.377 42.377 41.310 1.067 RESID 80 (F): H 9.296 9.296 8.539 0.757 RESID 81 (I): N 123.854 123.854 121.140 2.714 RESID 81 (I): HA 4.088 4.088 4.584 -0.496 RESID 81 (I): C 176.829 176.829 176.372 0.457 RESID 81 (I): CA 60.636 60.636 60.888 -0.251 RESID 81 (I): CB 37.486 37.486 37.014 0.472 RESID 81 (I): H 8.798 8.798 8.461 0.337 RESID 82 (S): N 124.730 124.730 122.913 1.817 RESID 82 (S): HA 4.530 4.530 4.668 -0.138 RESID 82 (S): C 177.460 177.460 175.369 2.091 RESID 82 (S): CA 58.180 58.180 57.724 0.456 RESID 82 (S): CB 64.054 64.054 64.529 -0.475 RESID 82 (S): H 8.898 8.898 9.012 -0.114 RESID 83 (K): N 129.518 129.518 128.084 1.434 RESID 83 (K): HA 4.198 4.198 4.236 -0.038 RESID 83 (K): C 177.173 177.173 176.976 0.197 RESID 83 (K): CA 57.848 57.848 58.325 -0.478 RESID 83 (K): CB 32.376 32.376 32.203 0.173 RESID 83 (K): H 9.269 9.269 8.871 0.398 RESID 84 (L): N 120.539 120.539 120.526 0.013 RESID 84 (L): HA 4.284 4.284 4.135 0.149 RESID 84 (L): C 178.443 178.443 178.321 0.122 RESID 84 (L): CA 56.827 56.827 57.279 -0.452 RESID 84 (L): CB 41.901 41.901 42.303 -0.402 RESID 84 (L): H 8.364 8.364 7.605 0.759 RESID 85 (D): N 114.333 114.333 115.123 -0.790 RESID 85 (D): HA 4.737 4.737 4.817 -0.080 RESID 85 (D): C 177.413 177.413 177.141 0.272 RESID 85 (D): CA 53.056 53.056 53.863 -0.807 RESID 85 (D): CB 42.065 42.065 42.199 -0.134 RESID 85 (D): H 7.326 7.326 8.072 -0.746 RESID 86 (G): N 108.607 108.607 109.273 -0.666 RESID 86 (G): C 174.036 174.036 174.142 -0.106 RESID 86 (G): CA 46.037 46.037 45.828 0.209 RESID 86 (G): H 7.901 7.901 8.322 -0.421 RESID 87 (R): N 120.598 120.598 118.764 1.834 RESID 87 (R): HA 4.345 4.345 4.637 -0.292 RESID 87 (R): C 175.968 175.968 176.318 -0.350 RESID 87 (R): CA 56.810 56.810 54.840 1.970 RESID 87 (R): CB 31.934 31.934 32.008 -0.074 RESID 87 (R): H 7.948 7.948 7.640 0.308 RESID 88 (L): N 126.752 126.752 124.679 2.073 RESID 88 (L): HA 4.576 4.576 4.515 0.061 RESID 88 (L): C 176.060 176.060 176.016 0.044 RESID 88 (L): CA 55.558 55.558 55.553 0.005 RESID 88 (L): CB 42.815 42.815 41.304 1.511 RESID 88 (L): H 8.968 8.968 9.393 -0.425 RESID 89 (S): N 118.859 118.859 119.329 -0.470 RESID 89 (S): HA 6.146 6.146 5.149 0.997 RESID 89 (S): C 174.338 174.338 174.302 0.036 RESID 89 (S): CA 56.311 56.311 55.391 0.920 RESID 89 (S): CB 67.072 67.072 64.913 2.159 RESID 89 (S): H 9.083 9.083 8.916 0.167 RESID 90 (C): N 128.907 128.907 120.722 8.185 RESID 90 (C): HA 5.815 5.815 5.390 0.425 RESID 90 (C): C 176.386 176.386 177.085 -0.699 RESID 90 (C): CA 58.908 58.908 56.465 2.443 RESID 90 (C): CB 29.444 29.444 29.918 -0.474 RESID 90 (C): H 10.389 10.389 8.218 2.171 RESID 91 (T): N 108.692 108.692 111.962 -3.270 RESID 91 (T): HA 4.398 4.398 4.503 -0.105 RESID 91 (T): C 175.912 175.912 174.997 0.915 RESID 91 (T): CA 63.576 63.576 63.090 0.486 RESID 91 (T): CB 69.172 69.172 68.242 0.930 RESID 91 (T): H 8.435 8.435 8.281 0.154 RESID 92 (E): N 123.418 123.418 120.049 3.369 RESID 92 (E): HA 4.280 4.280 4.520 -0.240 RESID 92 (E): C 175.937 175.937 176.258 -0.321 RESID 92 (E): CA 56.582 56.582 56.140 0.442 RESID 92 (E): CB 28.887 28.887 30.259 -1.373 RESID 92 (E): H 8.626 8.626 7.600 1.026 RESID 93 (H): N 117.178 117.178 117.931 -0.753 RESID 93 (H): HA 4.789 4.789 4.866 -0.077 RESID 93 (H): C 174.016 174.016 173.634 0.382 RESID 93 (H): CA 54.275 54.275 55.012 -0.737 RESID 93 (H): CB 29.373 29.373 29.488 -0.115 RESID 93 (H): H 7.244 7.244 7.977 -0.733 N HA C CA CB H RESID 3 (M): 4.156 -0.227 1.427 2.142 -2.291 0.996 RESID 4 (E): 5.388 0.201 0.424 -1.041 0.892 -0.084 RESID 5 (R): 1.071 -0.108 0.062 0.427 0.131 -0.333 RESID 6 (E): 0.166 0.142 -0.998 -0.084 -0.073 0.061 RESID 7 (D): -5.594 -0.218 -0.091 -0.537 1.851 -0.360 RESID 8 (E): -3.106 -0.288 -0.798 -1.000 -0.218 -0.416 RESID 9 (C): -0.893 -0.664 2.653 -0.249 5.096 -0.627 RESID 10 (F): 3.495 0.446 0.199 -4.532 -1.513 0.533 RESID 11 (S): -0.814 0.092 0.818 0.927 0.280 0.575 RESID 12 (C): 1.410 0.331 1.005 -0.434 2.062 0.621 RESID 13 (G): 5.448 ----- -0.491 1.132 ----- -0.231 RESID 14 (D): 1.010 0.332 1.501 -0.439 -0.870 0.572 RESID 15 (A): 0.903 0.171 0.342 -0.386 -1.677 0.168 RESID 16 (G): -1.514 ----- -1.483 0.041 ----- 0.150 RESID 17 (Q): 1.738 -0.076 0.325 0.098 -0.392 0.373 RESID 18 (L): 1.342 -0.342 1.009 0.323 -0.002 0.355 RESID 19 (V): -1.779 0.093 1.102 -0.469 -1.275 0.601 RESID 20 (S): -3.825 0.342 0.159 0.074 0.361 0.327 RESID 21 (C): 1.768 -0.343 ----- 1.982 3.073 -0.330 RESID 22 (K): 0.868 0.292 1.386 ----- ----- -0.557 RESID 23 (K): 9.957 -0.403 ----- 1.879 0.082 1.676 RESID 24 (P): ----- -0.152 0.248 0.400 -0.140 ----- RESID 25 (G): 2.989 ----- -0.582 0.414 ----- 0.013 RESID 26 (C): 3.642 -0.009 ----- 1.534 4.653 0.263 RESID 27 (P): ----- -0.111 -0.023 0.329 0.782 ----- RESID 28 (K): 1.476 -0.234 1.238 -0.865 -1.188 0.889 RESID 29 (V): -4.120 1.051 1.460 -1.613 -0.218 0.397 RESID 30 (Y): -5.302 1.108 2.852 1.028 3.259 0.313 RESID 31 (H): 2.313 -0.192 1.319 2.497 0.033 0.904 RESID 32 (A): 2.188 -0.090 2.142 0.457 -1.657 0.904 RESID 33 (D): -3.632 0.134 0.451 -0.807 -0.442 0.218 RESID 34 (C): 3.883 -0.136 -0.374 3.954 2.376 -1.149 RESID 35 (L): -2.037 0.008 -0.025 -0.703 0.961 -0.579 RESID 36 (N): 0.042 0.023 0.111 0.331 0.062 0.150 RESID 37 (L): 0.191 0.124 1.173 -0.302 2.985 -0.471 RESID 38 (T): -3.576 0.068 -0.504 -1.764 0.003 0.588 RESID 39 (K): -1.375 -0.061 0.158 -0.310 0.395 -0.504 RESID 40 (R): 0.073 -0.349 ----- 0.429 -0.156 0.083 RESID 41 (P): ----- -0.371 0.514 0.333 0.112 ----- RESID 42 (A): 0.844 -0.133 0.720 -0.193 -0.508 0.253 RESID 43 (G): -3.991 ----- 1.255 0.830 ----- -0.000 RESID 44 (K): 0.599 -0.394 ----- 0.280 -2.171 0.114 RESID 45 (W): -2.848 -0.443 ----- 2.587 -1.336 -1.453 RESID 46 (E): -3.085 0.338 ----- -1.158 ----- -0.615 RESID 47 (C): 7.647 1.049 ----- ----- ----- 1.758 RESID 48 (P): ----- 0.525 0.280 -0.242 0.102 ----- RESID 49 (W): 4.506 0.703 3.683 -1.237 2.945 0.688 RESID 50 (H): -1.859 -0.363 0.174 1.161 -2.131 -0.791 RESID 51 (Q): -0.440 -0.544 -2.145 0.695 0.221 -0.299 RESID 52 (C): -3.626 -0.413 1.628 -1.124 3.504 0.220 RESID 53 (D): 5.868 -0.234 0.166 0.745 0.086 0.382 RESID 54 (V): -0.109 -0.119 0.450 0.324 0.572 0.841 RESID 55 (C): 0.614 0.156 0.631 0.132 4.510 -0.536 RESID 56 (G): 3.157 ----- -0.036 0.693 ----- -0.142 RESID 57 (K): 2.541 -0.067 -0.605 1.612 -0.860 0.880 RESID 58 (E): 0.420 -0.154 0.630 0.882 -0.240 -0.075 RESID 59 (A): -1.158 -1.097 -0.477 0.594 -1.077 -0.763 RESID 60 (A): -0.753 -0.011 -0.549 -0.186 2.229 -0.223 RESID 61 (S): 0.034 0.519 -1.002 1.461 1.755 -0.436 RESID 62 (F): 3.858 -0.203 -1.004 1.927 0.395 0.436 RESID 63 (C): 1.032 -0.433 -0.228 2.472 1.933 0.120 RESID 64 (E): -4.733 0.171 0.719 1.085 0.828 -0.425 RESID 65 (M): 5.781 -0.317 -1.295 0.473 -0.901 1.425 RESID 66 (C): 12.700 -1.314 ----- 0.274 0.981 0.246 RESID 67 (P): ----- 0.310 0.775 1.086 0.532 ----- RESID 68 (S): 6.129 0.626 0.282 1.306 -0.663 1.166 RESID 69 (S): -4.749 -0.570 -1.039 -0.141 -2.047 -0.387 RESID 70 (F): -4.444 1.034 1.793 0.212 2.091 -0.532 RESID 71 (C): 2.374 -0.033 -1.499 1.777 -0.076 0.812 RESID 72 (K): -1.478 -0.180 -1.380 0.390 0.273 0.095 RESID 73 (Q): 1.383 -0.011 -0.488 -0.117 -0.046 0.358 RESID 74 (H): 1.328 0.331 -1.698 1.400 2.781 0.213 RESID 75 (R): -2.358 -0.491 0.662 0.677 -0.141 -0.434 RESID 76 (E): 1.982 -0.184 0.098 0.792 -0.551 0.705 RESID 77 (G): 0.466 ----- -0.550 -0.988 ----- -0.276 RESID 78 (M): -1.620 0.128 0.671 -1.225 -0.770 -0.070 RESID 79 (L): -3.647 0.312 0.879 -1.199 0.880 -0.882 RESID 80 (F): 0.699 -0.142 0.796 0.644 1.067 0.757 RESID 81 (I): 2.714 -0.496 0.457 -0.251 0.472 0.337 RESID 82 (S): 1.817 -0.138 2.091 0.456 -0.475 -0.114 RESID 83 (K): 1.434 -0.038 0.197 -0.478 0.173 0.398 RESID 84 (L): 0.013 0.149 0.122 -0.452 -0.402 0.759 RESID 85 (D): -0.790 -0.080 0.272 -0.807 -0.134 -0.746 RESID 86 (G): -0.666 ----- -0.106 0.209 ----- -0.421 RESID 87 (R): 1.834 -0.292 -0.350 1.970 -0.074 0.308 RESID 88 (L): 2.073 0.061 0.044 0.005 1.511 -0.425 RESID 89 (S): -0.470 0.997 0.036 0.920 2.159 0.167 RESID 90 (C): 8.185 0.425 -0.699 2.443 -0.474 2.171 RESID 91 (T): -3.270 -0.105 0.915 0.486 0.930 0.154 RESID 92 (E): 3.369 -0.240 -0.321 0.442 -1.373 1.026 RESID 93 (H): -0.753 -0.077 0.382 -0.737 -0.115 -0.733 DATA CS_STAT_INFO N RMS: 3.450 ppm Count: 87 Average Difference: -0.652 +/- 3.408 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 99 Average Difference: -0.030 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 83 Average Difference: -0.304 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 90 Average Difference: -0.311 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.600 ppm Count: 82 Average Difference: -0.409 +/- 1.557 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 87 Average Difference: -0.143 +/- 0.647 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 124.120 0.383 RESID 2 (A): HA 4.337 4.337 4.742 -0.405 RESID 2 (A): C 177.688 177.688 177.219 0.469 RESID 2 (A): CA 52.598 52.598 51.842 0.756 RESID 2 (A): CB 19.375 19.375 19.122 0.253 RESID 2 (A): H 8.639 8.639 8.021 0.618 RESID 3 (M): N 120.183 120.183 116.645 3.538 RESID 3 (M): HA 4.402 4.402 4.066 0.336 RESID 3 (M): C 176.072 176.072 175.041 1.031 RESID 3 (M): CA 55.636 55.636 55.587 0.049 RESID 3 (M): CB 32.936 32.936 31.511 1.425 RESID 3 (M): H 8.483 8.483 8.221 0.262 RESID 4 (E): N 123.573 123.573 118.824 4.749 RESID 4 (E): HA 4.255 4.255 4.284 -0.029 RESID 4 (E): C 175.719 175.719 175.868 -0.149 RESID 4 (E): CA 56.516 56.516 55.911 0.605 RESID 4 (E): CB 30.209 30.209 28.935 1.274 RESID 4 (E): H 8.417 8.417 8.178 0.239 RESID 5 (R): N 121.879 121.879 126.974 -5.095 RESID 5 (R): HA 4.327 4.327 4.535 -0.208 RESID 5 (R): C 175.991 175.991 176.655 -0.664 RESID 5 (R): CA 55.879 55.879 56.183 -0.304 RESID 5 (R): CB 31.336 31.336 30.871 0.465 RESID 5 (R): H 8.099 8.099 8.066 0.033 RESID 6 (E): N 124.508 124.508 126.496 -1.988 RESID 6 (E): HA 4.245 4.245 4.344 -0.099 RESID 6 (E): C 174.941 174.941 175.995 -1.054 RESID 6 (E): CA 56.775 56.775 55.226 1.549 RESID 6 (E): CB 30.421 30.421 30.559 -0.138 RESID 6 (E): H 8.560 8.560 8.533 0.027 RESID 7 (D): N 117.067 117.067 123.694 -6.627 RESID 7 (D): HA 4.520 4.520 4.551 -0.031 RESID 7 (D): C 174.744 174.744 174.914 -0.170 RESID 7 (D): CA 53.697 53.697 54.071 -0.374 RESID 7 (D): CB 42.222 42.222 39.794 2.428 RESID 7 (D): H 8.237 8.237 8.571 -0.334 RESID 8 (E): N 116.268 116.268 118.863 -2.595 RESID 8 (E): HA 4.083 4.083 4.365 -0.282 RESID 8 (E): C 173.257 173.257 174.084 -0.827 RESID 8 (E): CA 54.382 54.382 54.989 -0.607 RESID 8 (E): CB 32.438 32.438 33.017 -0.579 RESID 8 (E): H 7.005 7.005 7.903 -0.898 RESID 9 (C): N 124.211 124.211 125.083 -0.872 RESID 9 (C): HA 4.157 4.157 4.726 -0.569 RESID 9 (C): C 178.384 178.384 175.845 2.539 RESID 9 (C): CA 57.640 57.640 57.962 -0.322 RESID 9 (C): CB 31.396 31.396 26.547 4.849 RESID 9 (C): H 8.220 8.220 8.716 -0.496 RESID 10 (F): N 131.759 131.759 128.337 3.422 RESID 10 (F): HA 4.695 4.695 4.157 0.538 RESID 10 (F): C 176.194 176.194 175.927 0.267 RESID 10 (F): CA 55.935 55.935 60.826 -4.891 RESID 10 (F): CB 38.279 38.279 39.608 -1.329 RESID 10 (F): H 8.765 8.765 8.181 0.584 RESID 11 (S): N 114.027 114.027 114.459 -0.432 RESID 11 (S): HA 4.331 4.331 4.238 0.093 RESID 11 (S): C 175.836 175.836 174.650 1.186 RESID 11 (S): CA 61.956 61.956 60.893 1.063 RESID 11 (S): CB 63.774 63.774 63.701 0.073 RESID 11 (S): H 8.686 8.686 8.072 0.614 RESID 12 (C): N 118.224 118.224 116.918 1.306 RESID 12 (C): HA 5.121 5.121 4.784 0.337 RESID 12 (C): C 176.817 176.817 175.691 1.126 RESID 12 (C): CA 58.693 58.693 59.016 -0.323 RESID 12 (C): CB 32.837 32.837 30.639 2.198 RESID 12 (C): H 8.195 8.195 7.506 0.689 RESID 13 (G): N 114.509 114.509 109.173 5.336 RESID 13 (G): C 173.093 173.093 173.279 -0.186 RESID 13 (G): CA 46.346 46.346 45.456 0.890 RESID 13 (G): H 8.385 8.385 8.567 -0.182 RESID 14 (D): N 122.123 122.123 119.380 2.743 RESID 14 (D): HA 5.294 5.294 4.946 0.348 RESID 14 (D): C 176.111 176.111 174.577 1.534 RESID 14 (D): CA 53.304 53.304 53.658 -0.354 RESID 14 (D): CB 43.175 43.175 44.690 -1.515 RESID 14 (D): H 8.512 8.512 7.677 0.835 RESID 15 (A): N 123.765 123.765 123.314 0.451 RESID 15 (A): HA 4.679 4.679 4.594 0.085 RESID 15 (A): C 177.375 177.375 176.723 0.652 RESID 15 (A): CA 51.216 51.216 51.547 -0.331 RESID 15 (A): CB 19.842 19.842 21.049 -1.207 RESID 15 (A): H 8.538 8.538 8.397 0.141 RESID 16 (G): N 108.898 108.898 109.168 -0.270 RESID 16 (G): C 172.132 172.132 173.479 -1.347 RESID 16 (G): CA 45.320 45.320 44.645 0.675 RESID 16 (G): H 8.304 8.304 8.246 0.058 RESID 17 (Q): N 125.473 125.473 122.402 3.071 RESID 17 (Q): HA 4.359 4.359 4.060 0.299 RESID 17 (Q): C 175.263 175.263 173.989 1.274 RESID 17 (Q): CA 55.779 55.779 56.175 -0.397 RESID 17 (Q): CB 27.927 27.927 28.660 -0.733 RESID 17 (Q): H 8.887 8.887 8.428 0.459 RESID 18 (L): N 127.246 127.246 123.022 4.224 RESID 18 (L): HA 4.714 4.714 5.078 -0.364 RESID 18 (L): C 177.078 177.078 175.959 1.119 RESID 18 (L): CA 53.755 53.755 53.360 0.395 RESID 18 (L): CB 44.191 44.191 44.041 0.150 RESID 18 (L): H 8.322 8.322 8.148 0.174 RESID 19 (V): N 121.280 121.280 123.337 -2.057 RESID 19 (V): HA 4.547 4.547 4.401 0.146 RESID 19 (V): C 175.238 175.238 174.382 0.856 RESID 19 (V): CA 59.975 59.975 59.973 0.002 RESID 19 (V): CB 33.809 33.809 33.996 -0.187 RESID 19 (V): H 9.789 9.789 9.055 0.734 RESID 20 (S): N 118.562 118.562 122.979 -4.417 RESID 20 (S): HA 5.062 5.062 4.620 0.442 RESID 20 (S): C 174.439 174.439 174.276 0.163 RESID 20 (S): CA 57.132 57.132 57.605 -0.472 RESID 20 (S): CB 64.811 64.811 64.230 0.581 RESID 20 (S): H 8.638 8.638 8.480 0.158 RESID 21 (C): N 125.432 125.432 124.026 1.406 RESID 21 (C): HA 4.311 4.311 4.691 -0.380 RESID 21 (C): CA 61.656 61.656 59.460 2.196 RESID 21 (C): CB 31.029 31.029 28.283 2.746 RESID 21 (C): H 8.132 8.132 8.650 -0.518 RESID 22 (K): N 125.587 125.587 126.205 -0.618 RESID 22 (K): HA 4.648 4.648 4.417 0.231 RESID 22 (K): C 177.460 177.460 176.029 1.431 RESID 22 (K): H 8.294 8.294 8.292 0.002 RESID 23 (K): N 130.703 130.703 120.894 9.809 RESID 23 (K): HA 4.385 4.385 4.699 -0.314 RESID 23 (K): CA 55.222 55.222 53.002 2.220 RESID 23 (K): CB 33.949 33.949 34.219 -0.270 RESID 23 (K): H 9.496 9.496 7.673 1.823 RESID 24 (P): HA 4.198 4.198 4.297 -0.099 RESID 24 (P): C 177.835 177.835 177.566 0.269 RESID 24 (P): CA 64.454 64.454 63.673 0.781 RESID 24 (P): CB 31.420 31.420 31.911 -0.491 RESID 25 (G): N 114.246 114.246 109.120 5.126 RESID 25 (G): C 173.630 173.630 173.575 0.055 RESID 25 (G): CA 45.200 45.200 44.747 0.453 RESID 25 (G): H 8.823 8.823 8.790 0.033 RESID 26 (C): N 126.002 126.002 120.863 5.139 RESID 26 (C): HA 5.014 5.014 4.921 0.093 RESID 26 (C): CA 56.747 56.747 55.961 0.786 RESID 26 (C): CB 32.711 32.711 28.216 4.495 RESID 26 (C): H 8.076 8.076 7.822 0.254 RESID 27 (P): HA 4.802 4.802 4.564 0.238 RESID 27 (P): C 175.970 175.970 175.139 0.831 RESID 27 (P): CA 63.334 63.334 62.886 0.448 RESID 27 (P): CB 32.920 32.920 31.782 1.138 RESID 28 (K): N 121.413 121.413 119.781 1.632 RESID 28 (K): HA 3.889 3.889 4.711 -0.822 RESID 28 (K): C 175.961 175.961 174.931 1.030 RESID 28 (K): CA 55.327 55.327 55.080 0.247 RESID 28 (K): CB 32.132 32.132 34.789 -2.657 RESID 28 (K): H 8.353 8.353 7.434 0.919 RESID 29 (V): N 115.183 115.183 119.665 -4.482 RESID 29 (V): HA 5.286 5.286 4.402 0.883 RESID 29 (V): C 174.480 174.480 173.299 1.181 RESID 29 (V): CA 58.616 58.616 60.079 -1.463 RESID 29 (V): CB 35.526 35.526 35.551 -0.025 RESID 29 (V): H 8.346 8.346 8.098 0.248 RESID 30 (Y): N 114.639 114.639 120.846 -6.207 RESID 30 (Y): HA 5.821 5.821 4.757 1.064 RESID 30 (Y): C 177.221 177.221 174.448 2.773 RESID 30 (Y): CA 56.989 56.989 55.949 1.040 RESID 30 (Y): CB 45.110 45.110 42.142 2.968 RESID 30 (Y): H 8.792 8.792 8.549 0.243 RESID 31 (H): N 121.470 121.470 118.956 2.514 RESID 31 (H): HA 4.890 4.890 5.022 -0.132 RESID 31 (H): C 177.595 177.595 176.224 1.371 RESID 31 (H): CA 58.141 58.141 55.462 2.679 RESID 31 (H): CB 30.737 30.737 30.832 -0.095 RESID 31 (H): H 9.164 9.164 8.284 0.880 RESID 32 (A): N 129.786 129.786 127.351 2.435 RESID 32 (A): HA 3.829 3.829 3.889 -0.060 RESID 32 (A): C 180.494 180.494 178.241 2.253 RESID 32 (A): CA 56.044 56.044 55.438 0.605 RESID 32 (A): CB 17.179 17.179 18.823 -1.644 RESID 32 (A): H 9.768 9.768 8.916 0.852 RESID 33 (D): N 114.332 114.332 117.848 -3.516 RESID 33 (D): HA 4.521 4.521 4.363 0.158 RESID 33 (D): C 179.006 179.006 178.570 0.436 RESID 33 (D): CA 56.541 56.541 57.642 -1.101 RESID 33 (D): CB 40.316 40.316 40.818 -0.502 RESID 33 (D): H 8.832 8.832 8.540 0.292 RESID 34 (C): N 119.035 119.035 115.573 3.462 RESID 34 (C): HA 4.224 4.224 4.516 -0.292 RESID 34 (C): C 175.978 175.978 176.383 -0.405 RESID 34 (C): CA 63.491 63.491 59.218 4.273 RESID 34 (C): CB 28.925 28.925 26.647 2.278 RESID 34 (C): H 7.364 7.364 8.473 -1.109 RESID 35 (L): N 118.363 118.363 120.228 -1.865 RESID 35 (L): HA 4.404 4.404 4.411 -0.007 RESID 35 (L): C 176.327 176.327 176.245 0.082 RESID 35 (L): CA 53.966 53.966 54.580 -0.614 RESID 35 (L): CB 42.982 42.982 42.046 0.936 RESID 35 (L): H 7.135 7.135 7.493 -0.358 RESID 36 (N): N 116.501 116.501 115.193 1.308 RESID 36 (N): HA 4.461 4.461 4.449 0.012 RESID 36 (N): C 175.075 175.075 175.003 0.072 RESID 36 (N): CA 54.055 54.055 53.807 0.248 RESID 36 (N): CB 37.552 37.552 37.108 0.443 RESID 36 (N): H 7.974 7.974 7.959 0.015 RESID 37 (L): N 119.139 119.139 120.365 -1.226 RESID 37 (L): HA 4.472 4.472 4.441 0.031 RESID 37 (L): C 178.114 178.114 177.082 1.032 RESID 37 (L): CA 54.421 54.421 54.581 -0.160 RESID 37 (L): CB 42.937 42.937 39.793 3.144 RESID 37 (L): H 7.953 7.953 8.475 -0.522 RESID 38 (T): N 113.698 113.698 116.208 -2.510 RESID 38 (T): HA 4.224 4.224 4.145 0.079 RESID 38 (T): C 174.325 174.325 175.009 -0.684 RESID 38 (T): CA 62.608 62.608 64.865 -2.257 RESID 38 (T): CB 69.163 69.163 69.012 0.151 RESID 38 (T): H 8.465 8.465 7.767 0.698 RESID 39 (K): N 120.070 120.070 123.045 -2.975 RESID 39 (K): HA 4.383 4.383 4.321 0.062 RESID 39 (K): C 175.570 175.570 175.592 -0.022 RESID 39 (K): CA 54.864 54.864 55.456 -0.592 RESID 39 (K): CB 34.079 34.079 32.962 1.117 RESID 39 (K): H 7.595 7.595 8.033 -0.438 RESID 40 (R): N 123.383 123.383 127.072 -3.689 RESID 40 (R): HA 4.163 4.163 4.296 -0.133 RESID 40 (R): CA 54.474 54.474 54.973 -0.499 RESID 40 (R): CB 29.745 29.745 30.043 -0.298 RESID 40 (R): H 8.372 8.372 8.405 -0.033 RESID 41 (P): HA 4.081 4.081 4.450 -0.369 RESID 41 (P): C 176.215 176.215 175.460 0.755 RESID 41 (P): CA 63.151 63.151 62.931 0.220 RESID 41 (P): CB 32.154 32.154 32.553 -0.399 RESID 42 (A): N 126.233 126.233 125.763 0.470 RESID 42 (A): HA 4.447 4.447 4.527 -0.080 RESID 42 (A): C 177.947 177.947 177.253 0.694 RESID 42 (A): CA 51.741 51.741 51.581 0.160 RESID 42 (A): CB 20.295 20.295 20.260 0.035 RESID 42 (A): H 8.368 8.368 8.272 0.096 RESID 43 (G): N 108.071 108.071 113.032 -4.961 RESID 43 (G): C 174.630 174.630 174.010 0.620 RESID 43 (G): CA 45.871 45.871 44.986 0.885 RESID 43 (G): H 8.499 8.499 8.526 -0.027 RESID 44 (K): N 123.859 123.859 124.020 -0.161 RESID 44 (K): HA 4.325 4.325 4.571 -0.246 RESID 44 (K): CA 56.012 56.012 55.614 0.399 RESID 44 (K): CB 31.307 31.307 33.151 -1.844 RESID 44 (K): H 8.485 8.485 8.429 0.056 RESID 45 (W): N 124.364 124.364 127.013 -2.649 RESID 45 (W): HA 4.317 4.317 4.821 -0.504 RESID 45 (W): CA 58.972 58.972 56.780 2.192 RESID 45 (W): CB 29.468 29.468 31.323 -1.855 RESID 45 (W): H 7.419 7.419 8.820 -1.401 RESID 46 (E): N 124.890 124.890 125.377 -0.487 RESID 46 (E): HA 4.623 4.623 4.343 0.280 RESID 46 (E): CA 53.864 53.864 53.824 0.040 RESID 46 (E): H 7.623 7.623 7.827 -0.204 RESID 47 (C): N 130.384 130.384 121.010 9.374 RESID 47 (C): HA 4.623 4.623 3.876 0.747 RESID 47 (C): H 9.574 9.574 7.879 1.695 RESID 48 (P): HA 4.704 4.704 4.253 0.451 RESID 48 (P): C 177.973 177.973 177.742 0.231 RESID 48 (P): CA 64.380 64.380 64.411 -0.031 RESID 48 (P): CB 31.545 31.545 31.641 -0.096 RESID 49 (W): N 124.314 124.314 119.386 4.928 RESID 49 (W): HA 5.248 5.248 4.526 0.722 RESID 49 (W): C 179.054 179.054 175.438 3.616 RESID 49 (W): CA 56.304 56.304 57.344 -1.040 RESID 49 (W): CB 31.375 31.375 28.229 3.146 RESID 49 (W): H 8.504 8.504 7.892 0.612 RESID 50 (H): N 110.531 110.531 113.390 -2.859 RESID 50 (H): HA 4.479 4.479 4.808 -0.329 RESID 50 (H): C 175.070 175.070 174.794 0.276 RESID 50 (H): CA 56.068 56.068 55.156 0.912 RESID 50 (H): CB 28.267 28.267 30.590 -2.323 RESID 50 (H): H 7.178 7.178 7.596 -0.418 RESID 51 (Q): N 118.176 118.176 118.226 -0.050 RESID 51 (Q): HA 4.638 4.638 4.961 -0.323 RESID 51 (Q): C 172.785 172.785 174.725 -1.940 RESID 51 (Q): CA 54.266 54.266 53.487 0.779 RESID 51 (Q): CB 30.779 30.779 31.238 -0.459 RESID 51 (Q): H 7.243 7.243 7.637 -0.394 RESID 52 (C): N 123.532 123.532 125.530 -1.998 RESID 52 (C): HA 4.049 4.049 4.610 -0.561 RESID 52 (C): C 177.807 177.807 176.107 1.700 RESID 52 (C): CA 58.257 58.257 59.087 -0.830 RESID 52 (C): CB 31.165 31.165 27.527 3.638 RESID 52 (C): H 9.344 9.344 9.170 0.174 RESID 53 (D): N 134.328 134.328 128.499 5.829 RESID 53 (D): HA 4.190 4.190 4.477 -0.287 RESID 53 (D): C 176.732 176.732 176.652 0.080 RESID 53 (D): CA 57.384 57.384 56.360 1.024 RESID 53 (D): CB 41.122 41.122 40.838 0.284 RESID 53 (D): H 9.185 9.185 8.796 0.389 RESID 54 (V): N 119.653 119.653 119.108 0.545 RESID 54 (V): HA 3.877 3.877 3.970 -0.093 RESID 54 (V): C 177.243 177.243 176.829 0.414 RESID 54 (V): CA 65.092 65.092 64.488 0.604 RESID 54 (V): CB 33.012 33.012 32.824 0.188 RESID 54 (V): H 8.796 8.796 7.960 0.836 RESID 55 (C): N 115.992 115.992 115.081 0.911 RESID 55 (C): HA 5.112 5.112 4.989 0.123 RESID 55 (C): C 176.818 176.818 176.162 0.656 RESID 55 (C): CA 58.337 58.337 57.873 0.464 RESID 55 (C): CB 34.324 34.324 30.179 4.145 RESID 55 (C): H 7.604 7.604 8.171 -0.567 RESID 56 (G): N 114.227 114.227 111.000 3.227 RESID 56 (G): C 173.824 173.824 173.836 -0.012 RESID 56 (G): CA 46.409 46.409 45.690 0.719 RESID 56 (G): H 8.548 8.548 8.818 -0.270 RESID 57 (K): N 122.126 122.126 119.884 2.242 RESID 57 (K): HA 4.412 4.412 4.504 -0.092 RESID 57 (K): C 175.055 175.055 175.635 -0.580 RESID 57 (K): CA 56.717 56.717 54.949 1.768 RESID 57 (K): CB 33.143 33.143 34.092 -0.949 RESID 57 (K): H 8.314 8.314 7.370 0.945 RESID 58 (E): N 120.782 120.782 120.072 0.710 RESID 58 (E): HA 4.153 4.153 4.084 0.069 RESID 58 (E): C 176.662 176.662 175.991 0.671 RESID 58 (E): CA 57.913 57.913 57.716 0.197 RESID 58 (E): CB 29.825 29.825 29.686 0.139 RESID 58 (E): H 8.502 8.502 8.607 -0.105 RESID 59 (A): N 127.052 127.052 128.048 -0.996 RESID 59 (A): HA 3.402 3.402 4.340 -0.938 RESID 59 (A): C 175.529 175.529 175.877 -0.348 RESID 59 (A): CA 52.238 52.238 51.472 0.766 RESID 59 (A): CB 19.006 19.006 20.052 -1.046 RESID 59 (A): H 7.812 7.812 8.253 -0.441 RESID 60 (A): N 122.703 122.703 125.382 -2.679 RESID 60 (A): HA 4.473 4.473 4.415 0.058 RESID 60 (A): C 176.087 176.087 176.599 -0.512 RESID 60 (A): CA 51.930 51.930 52.131 -0.201 RESID 60 (A): CB 23.146 23.146 20.898 2.248 RESID 60 (A): H 8.356 8.356 8.678 -0.322 RESID 61 (S): N 114.279 114.279 113.864 0.415 RESID 61 (S): HA 4.637 4.637 4.202 0.435 RESID 61 (S): C 171.865 171.865 172.704 -0.839 RESID 61 (S): CA 58.060 58.060 56.576 1.484 RESID 61 (S): CB 66.719 66.719 65.194 1.525 RESID 61 (S): H 7.427 7.427 7.617 -0.190 RESID 62 (F): N 123.075 123.075 119.025 4.050 RESID 62 (F): HA 4.342 4.342 4.549 -0.207 RESID 62 (F): C 174.547 174.547 175.641 -1.094 RESID 62 (F): CA 57.701 57.701 55.958 1.743 RESID 62 (F): CB 41.207 41.207 40.934 0.273 RESID 62 (F): H 8.193 8.193 7.898 0.295 RESID 63 (C): N 126.326 126.326 125.401 0.925 RESID 63 (C): HA 4.297 4.297 4.644 -0.347 RESID 63 (C): C 176.289 176.289 176.549 -0.260 RESID 63 (C): CA 61.098 61.098 58.751 2.347 RESID 63 (C): CB 29.621 29.621 27.814 1.807 RESID 63 (C): H 9.106 9.106 8.931 0.175 RESID 64 (E): N 124.601 124.601 129.558 -4.957 RESID 64 (E): HA 4.887 4.887 4.701 0.186 RESID 64 (E): C 177.682 177.682 176.695 0.987 RESID 64 (E): CA 58.619 58.619 57.089 1.530 RESID 64 (E): CB 30.567 30.567 29.591 0.976 RESID 64 (E): H 8.911 8.911 9.085 -0.174 RESID 65 (M): N 121.669 121.669 115.950 5.719 RESID 65 (M): HA 4.536 4.536 4.688 -0.152 RESID 65 (M): C 173.906 173.906 175.483 -1.577 RESID 65 (M): CA 56.157 56.157 55.379 0.778 RESID 65 (M): CB 33.770 33.770 35.775 -2.005 RESID 65 (M): H 9.972 9.972 7.808 2.164 RESID 66 (C): N 127.827 127.827 115.162 12.665 RESID 66 (C): HA 3.424 3.424 4.702 -1.278 RESID 66 (C): CA 57.581 57.581 57.086 0.495 RESID 66 (C): CB 29.900 29.900 27.382 2.518 RESID 66 (C): H 8.286 8.286 7.803 0.483 RESID 67 (P): HA 4.660 4.660 4.233 0.427 RESID 67 (P): C 176.387 176.387 175.684 0.703 RESID 67 (P): CA 64.462 64.462 63.238 1.224 RESID 67 (P): CB 31.018 31.018 30.699 0.319 RESID 68 (S): N 122.983 122.983 117.562 5.421 RESID 68 (S): HA 5.148 5.148 4.592 0.556 RESID 68 (S): C 173.421 173.421 173.378 0.043 RESID 68 (S): CA 59.799 59.799 57.961 1.838 RESID 68 (S): CB 64.047 64.047 64.673 -0.626 RESID 68 (S): H 8.864 8.864 7.733 1.131 RESID 69 (S): N 115.147 115.147 119.683 -4.536 RESID 69 (S): HA 4.443 4.443 4.853 -0.410 RESID 69 (S): C 171.436 171.436 172.367 -0.931 RESID 69 (S): CA 56.585 56.585 56.907 -0.322 RESID 69 (S): CB 63.959 63.959 66.309 -2.350 RESID 69 (S): H 7.874 7.874 8.362 -0.488 RESID 70 (F): N 112.477 112.477 117.522 -5.045 RESID 70 (F): HA 6.052 6.052 5.033 1.019 RESID 70 (F): C 176.905 176.905 175.812 1.093 RESID 70 (F): CA 57.026 57.026 56.719 0.307 RESID 70 (F): CB 45.774 45.774 43.552 2.222 RESID 70 (F): H 8.192 8.192 8.422 -0.230 RESID 71 (C): N 121.843 121.843 119.431 2.412 RESID 71 (C): HA 4.806 4.806 4.933 -0.127 RESID 71 (C): C 174.332 174.332 175.938 -1.606 RESID 71 (C): CA 58.618 58.618 56.801 1.817 RESID 71 (C): CB 30.249 30.249 30.277 -0.028 RESID 71 (C): H 9.511 9.511 8.722 0.789 RESID 72 (K): N 118.091 118.091 119.626 -1.535 RESID 72 (K): HA 3.679 3.679 3.834 -0.155 RESID 72 (K): C 177.831 177.831 179.036 -1.205 RESID 72 (K): CA 60.445 60.445 59.943 0.502 RESID 72 (K): CB 32.277 32.277 32.152 0.125 RESID 72 (K): H 8.804 8.804 8.682 0.122 RESID 73 (Q): N 118.381 118.381 117.323 1.058 RESID 73 (Q): HA 4.078 4.078 4.057 0.021 RESID 73 (Q): C 177.491 177.491 177.325 0.166 RESID 73 (Q): CA 57.894 57.894 57.978 -0.084 RESID 73 (Q): CB 28.754 28.754 28.725 0.029 RESID 73 (Q): H 8.139 8.139 7.730 0.409 RESID 74 (H): N 117.140 117.140 115.352 1.788 RESID 74 (H): HA 5.015 5.015 4.664 0.351 RESID 74 (H): C 174.206 174.206 175.865 -1.659 RESID 74 (H): CA 57.692 57.692 56.398 1.294 RESID 74 (H): CB 32.739 32.739 30.329 2.410 RESID 74 (H): H 7.628 7.628 7.501 0.127 RESID 75 (R): N 115.977 115.977 119.388 -3.411 RESID 75 (R): HA 3.699 3.699 4.224 -0.525 RESID 75 (R): C 176.493 176.493 175.571 0.922 RESID 75 (R): CA 57.925 57.925 57.492 0.433 RESID 75 (R): CB 30.179 30.179 30.714 -0.535 RESID 75 (R): H 7.415 7.415 7.902 -0.487 RESID 76 (E): N 123.649 123.649 121.129 2.520 RESID 76 (E): HA 3.955 3.955 4.090 -0.135 RESID 76 (E): C 177.401 177.401 177.256 0.145 RESID 76 (E): CA 58.208 58.208 57.580 0.628 RESID 76 (E): CB 28.668 28.668 29.176 -0.508 RESID 76 (E): H 8.094 8.094 7.722 0.372 RESID 77 (G): N 114.787 114.787 114.104 0.683 RESID 77 (G): C 174.193 174.193 174.783 -0.590 RESID 77 (G): CA 45.502 45.502 46.320 -0.818 RESID 77 (G): H 8.831 8.831 9.082 -0.251 RESID 78 (M): N 115.494 115.494 118.149 -2.655 RESID 78 (M): HA 4.608 4.608 4.536 0.072 RESID 78 (M): C 175.808 175.808 175.274 0.534 RESID 78 (M): CA 53.865 53.865 55.333 -1.468 RESID 78 (M): CB 33.146 33.146 34.089 -0.943 RESID 78 (M): H 7.320 7.320 7.477 -0.157 RESID 79 (L): N 116.112 116.112 120.046 -3.934 RESID 79 (L): HA 5.083 5.083 4.799 0.284 RESID 79 (L): C 175.580 175.580 174.718 0.862 RESID 79 (L): CA 52.710 52.710 53.900 -1.190 RESID 79 (L): CB 46.268 46.268 45.134 1.134 RESID 79 (L): H 6.783 6.783 7.808 -1.025 RESID 80 (F): N 121.484 121.484 121.169 0.315 RESID 80 (F): HA 4.773 4.773 4.936 -0.163 RESID 80 (F): C 174.354 174.354 173.547 0.807 RESID 80 (F): CA 56.225 56.225 55.671 0.554 RESID 80 (F): CB 42.377 42.377 41.251 1.126 RESID 80 (F): H 9.296 9.296 8.530 0.766 RESID 81 (I): N 123.854 123.854 120.963 2.891 RESID 81 (I): HA 4.088 4.088 4.483 -0.395 RESID 81 (I): C 176.829 176.829 176.455 0.374 RESID 81 (I): CA 60.636 60.636 60.337 0.299 RESID 81 (I): CB 37.486 37.486 37.389 0.097 RESID 81 (I): H 8.798 8.798 8.453 0.345 RESID 82 (S): N 124.730 124.730 122.742 1.988 RESID 82 (S): HA 4.530 4.530 4.541 -0.011 RESID 82 (S): C 177.460 177.460 175.491 1.969 RESID 82 (S): CA 58.180 58.180 58.657 -0.477 RESID 82 (S): CB 64.054 64.054 64.147 -0.092 RESID 82 (S): H 8.898 8.898 9.056 -0.158 RESID 83 (K): N 129.518 129.518 127.371 2.147 RESID 83 (K): HA 4.198 4.198 4.218 -0.020 RESID 83 (K): C 177.173 177.173 177.222 -0.049 RESID 83 (K): CA 57.848 57.848 58.705 -0.857 RESID 83 (K): CB 32.376 32.376 32.561 -0.185 RESID 83 (K): H 9.269 9.269 8.838 0.431 RESID 84 (L): N 120.539 120.539 119.962 0.577 RESID 84 (L): HA 4.284 4.284 4.252 0.032 RESID 84 (L): C 178.443 178.443 178.567 -0.124 RESID 84 (L): CA 56.827 56.827 57.010 -0.183 RESID 84 (L): CB 41.901 41.901 42.624 -0.723 RESID 84 (L): H 8.364 8.364 7.765 0.599 RESID 85 (D): N 114.333 114.333 115.066 -0.733 RESID 85 (D): HA 4.737 4.737 4.793 -0.056 RESID 85 (D): C 177.413 177.413 177.346 0.067 RESID 85 (D): CA 53.056 53.056 54.482 -1.426 RESID 85 (D): CB 42.065 42.065 42.616 -0.551 RESID 85 (D): H 7.326 7.326 8.316 -0.990 RESID 86 (G): N 108.607 108.607 108.629 -0.022 RESID 86 (G): C 174.036 174.036 173.961 0.075 RESID 86 (G): CA 46.037 46.037 45.591 0.446 RESID 86 (G): H 7.901 7.901 7.763 0.138 RESID 87 (R): N 120.598 120.598 119.560 1.038 RESID 87 (R): HA 4.345 4.345 4.455 -0.110 RESID 87 (R): C 175.968 175.968 176.638 -0.670 RESID 87 (R): CA 56.810 56.810 55.858 0.952 RESID 87 (R): CB 31.934 31.934 31.137 0.797 RESID 87 (R): H 7.948 7.948 7.733 0.215 RESID 88 (L): N 126.752 126.752 124.864 1.888 RESID 88 (L): HA 4.576 4.576 4.488 0.088 RESID 88 (L): C 176.060 176.060 175.986 0.074 RESID 88 (L): CA 55.558 55.558 55.663 -0.105 RESID 88 (L): CB 42.815 42.815 41.294 1.521 RESID 88 (L): H 8.968 8.968 9.484 -0.516 RESID 89 (S): N 118.859 118.859 119.889 -1.030 RESID 89 (S): HA 6.146 6.146 5.148 0.998 RESID 89 (S): C 174.338 174.338 173.508 0.830 RESID 89 (S): CA 56.311 56.311 56.315 -0.004 RESID 89 (S): CB 67.072 67.072 65.645 1.427 RESID 89 (S): H 9.083 9.083 8.962 0.121 RESID 90 (C): N 128.907 128.907 124.225 4.682 RESID 90 (C): HA 5.815 5.815 5.520 0.295 RESID 90 (C): C 176.386 176.386 177.034 -0.648 RESID 90 (C): CA 58.908 58.908 56.030 2.878 RESID 90 (C): CB 29.444 29.444 30.737 -1.293 RESID 90 (C): H 10.389 10.389 8.262 2.127 RESID 91 (T): N 108.692 108.692 112.171 -3.479 RESID 91 (T): HA 4.398 4.398 4.572 -0.174 RESID 91 (T): C 175.912 175.912 174.901 1.011 RESID 91 (T): CA 63.576 63.576 63.404 0.172 RESID 91 (T): CB 69.172 69.172 68.115 1.057 RESID 91 (T): H 8.435 8.435 8.387 0.048 RESID 92 (E): N 123.418 123.418 119.756 3.662 RESID 92 (E): HA 4.280 4.280 4.393 -0.113 RESID 92 (E): C 175.937 175.937 176.367 -0.430 RESID 92 (E): CA 56.582 56.582 56.272 0.310 RESID 92 (E): CB 28.887 28.887 29.557 -0.670 RESID 92 (E): H 8.626 8.626 7.508 1.118 RESID 93 (H): N 117.178 117.178 117.322 -0.144 RESID 93 (H): HA 4.789 4.789 4.868 -0.079 RESID 93 (H): C 174.016 174.016 173.810 0.206 RESID 93 (H): CA 54.275 54.275 54.866 -0.591 RESID 93 (H): CB 29.373 29.373 29.419 -0.046 RESID 93 (H): H 7.244 7.244 7.593 -0.349 N HA C CA CB H RESID 3 (M): 3.538 0.336 1.031 0.049 1.425 0.262 RESID 4 (E): 4.749 -0.029 -0.149 0.605 1.274 0.239 RESID 5 (R): -5.095 -0.208 -0.664 -0.304 0.465 0.033 RESID 6 (E): -1.988 -0.099 -1.054 1.549 -0.138 0.027 RESID 7 (D): -6.627 -0.031 -0.170 -0.374 2.428 -0.334 RESID 8 (E): -2.595 -0.282 -0.827 -0.607 -0.579 -0.898 RESID 9 (C): -0.872 -0.569 2.539 -0.322 4.849 -0.496 RESID 10 (F): 3.422 0.538 0.267 -4.891 -1.329 0.584 RESID 11 (S): -0.432 0.093 1.186 1.063 0.073 0.614 RESID 12 (C): 1.306 0.337 1.126 -0.323 2.198 0.689 RESID 13 (G): 5.336 ----- -0.186 0.890 ----- -0.182 RESID 14 (D): 2.743 0.348 1.534 -0.354 -1.515 0.835 RESID 15 (A): 0.451 0.085 0.652 -0.331 -1.207 0.141 RESID 16 (G): -0.270 ----- -1.347 0.675 ----- 0.058 RESID 17 (Q): 3.071 0.299 1.274 -0.397 -0.733 0.459 RESID 18 (L): 4.224 -0.364 1.119 0.395 0.150 0.174 RESID 19 (V): -2.057 0.146 0.856 0.002 -0.187 0.734 RESID 20 (S): -4.417 0.442 0.163 -0.472 0.581 0.158 RESID 21 (C): 1.406 -0.380 ----- 2.196 2.746 -0.518 RESID 22 (K): -0.618 0.231 1.431 ----- ----- 0.002 RESID 23 (K): 9.809 -0.314 ----- 2.220 -0.270 1.823 RESID 24 (P): ----- -0.099 0.269 0.781 -0.491 ----- RESID 25 (G): 5.126 ----- 0.055 0.453 ----- 0.033 RESID 26 (C): 5.139 0.093 ----- 0.786 4.495 0.254 RESID 27 (P): ----- 0.238 0.831 0.448 1.138 ----- RESID 28 (K): 1.632 -0.822 1.030 0.247 -2.657 0.919 RESID 29 (V): -4.482 0.883 1.181 -1.463 -0.025 0.248 RESID 30 (Y): -6.207 1.064 2.773 1.040 2.968 0.243 RESID 31 (H): 2.514 -0.132 1.371 2.679 -0.095 0.880 RESID 32 (A): 2.435 -0.060 2.253 0.605 -1.644 0.852 RESID 33 (D): -3.516 0.158 0.436 -1.101 -0.502 0.292 RESID 34 (C): 3.462 -0.292 -0.405 4.273 2.278 -1.109 RESID 35 (L): -1.865 -0.007 0.082 -0.614 0.936 -0.358 RESID 36 (N): 1.308 0.012 0.072 0.248 0.443 0.015 RESID 37 (L): -1.226 0.031 1.032 -0.160 3.144 -0.522 RESID 38 (T): -2.510 0.079 -0.684 -2.257 0.151 0.698 RESID 39 (K): -2.975 0.062 -0.022 -0.592 1.117 -0.438 RESID 40 (R): -3.689 -0.133 ----- -0.499 -0.298 -0.033 RESID 41 (P): ----- -0.369 0.755 0.220 -0.399 ----- RESID 42 (A): 0.470 -0.080 0.694 0.160 0.035 0.096 RESID 43 (G): -4.961 ----- 0.620 0.885 ----- -0.027 RESID 44 (K): -0.161 -0.246 ----- 0.399 -1.844 0.056 RESID 45 (W): -2.649 -0.504 ----- 2.192 -1.855 -1.401 RESID 46 (E): -0.487 0.280 ----- 0.040 ----- -0.204 RESID 47 (C): 9.374 0.747 ----- ----- ----- 1.695 RESID 48 (P): ----- 0.451 0.231 -0.031 -0.096 ----- RESID 49 (W): 4.928 0.722 3.616 -1.040 3.146 0.612 RESID 50 (H): -2.859 -0.329 0.276 0.912 -2.323 -0.418 RESID 51 (Q): -0.050 -0.323 -1.940 0.779 -0.459 -0.394 RESID 52 (C): -1.998 -0.561 1.700 -0.830 3.638 0.174 RESID 53 (D): 5.829 -0.287 0.080 1.024 0.284 0.389 RESID 54 (V): 0.545 -0.093 0.414 0.604 0.188 0.836 RESID 55 (C): 0.911 0.123 0.656 0.464 4.145 -0.567 RESID 56 (G): 3.227 ----- -0.012 0.719 ----- -0.270 RESID 57 (K): 2.242 -0.092 -0.580 1.768 -0.949 0.945 RESID 58 (E): 0.710 0.069 0.671 0.197 0.139 -0.105 RESID 59 (A): -0.996 -0.938 -0.348 0.766 -1.046 -0.441 RESID 60 (A): -2.679 0.058 -0.512 -0.201 2.248 -0.322 RESID 61 (S): 0.415 0.435 -0.839 1.484 1.525 -0.190 RESID 62 (F): 4.050 -0.207 -1.094 1.743 0.273 0.295 RESID 63 (C): 0.925 -0.347 -0.260 2.347 1.807 0.175 RESID 64 (E): -4.957 0.186 0.987 1.530 0.976 -0.174 RESID 65 (M): 5.719 -0.152 -1.577 0.778 -2.005 2.164 RESID 66 (C): 12.665 -1.278 ----- 0.495 2.518 0.483 RESID 67 (P): ----- 0.427 0.703 1.224 0.319 ----- RESID 68 (S): 5.421 0.556 0.043 1.838 -0.626 1.131 RESID 69 (S): -4.536 -0.410 -0.931 -0.322 -2.350 -0.488 RESID 70 (F): -5.045 1.019 1.093 0.307 2.222 -0.230 RESID 71 (C): 2.412 -0.127 -1.606 1.817 -0.028 0.789 RESID 72 (K): -1.535 -0.155 -1.205 0.502 0.125 0.122 RESID 73 (Q): 1.058 0.021 0.166 -0.084 0.029 0.409 RESID 74 (H): 1.788 0.351 -1.659 1.294 2.410 0.127 RESID 75 (R): -3.411 -0.525 0.922 0.433 -0.535 -0.487 RESID 76 (E): 2.520 -0.135 0.145 0.628 -0.508 0.372 RESID 77 (G): 0.683 ----- -0.590 -0.818 ----- -0.251 RESID 78 (M): -2.655 0.072 0.534 -1.468 -0.943 -0.157 RESID 79 (L): -3.934 0.284 0.862 -1.190 1.134 -1.025 RESID 80 (F): 0.315 -0.163 0.807 0.554 1.126 0.766 RESID 81 (I): 2.891 -0.395 0.374 0.299 0.097 0.345 RESID 82 (S): 1.988 -0.011 1.969 -0.477 -0.092 -0.158 RESID 83 (K): 2.147 -0.020 -0.049 -0.857 -0.185 0.431 RESID 84 (L): 0.577 0.032 -0.124 -0.183 -0.723 0.599 RESID 85 (D): -0.733 -0.056 0.067 -1.426 -0.551 -0.990 RESID 86 (G): -0.022 ----- 0.075 0.446 ----- 0.138 RESID 87 (R): 1.038 -0.110 -0.670 0.952 0.797 0.215 RESID 88 (L): 1.888 0.088 0.074 -0.105 1.521 -0.516 RESID 89 (S): -1.030 0.998 0.830 -0.004 1.427 0.121 RESID 90 (C): 4.682 0.295 -0.648 2.878 -1.293 2.127 RESID 91 (T): -3.479 -0.174 1.011 0.172 1.057 0.048 RESID 92 (E): 3.662 -0.113 -0.430 0.310 -0.670 1.118 RESID 93 (H): -0.144 -0.079 0.206 -0.591 -0.046 -0.349 DATA CS_STAT_INFO N RMS: 3.640 ppm Count: 87 Average Difference: -0.545 +/- 3.620 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 99 Average Difference: -0.043 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 83 Average Difference: -0.302 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 90 Average Difference: -0.338 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.629 ppm Count: 82 Average Difference: -0.428 +/- 1.582 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 87 Average Difference: -0.168 +/- 0.648 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 123.881 0.622 RESID 2 (A): HA 4.337 4.337 4.486 -0.149 RESID 2 (A): C 177.688 177.688 178.259 -0.571 RESID 2 (A): CA 52.598 52.598 53.040 -0.442 RESID 2 (A): CB 19.375 19.375 19.057 0.318 RESID 2 (A): H 8.639 8.639 8.192 0.447 RESID 3 (M): N 120.183 120.183 119.704 0.479 RESID 3 (M): HA 4.402 4.402 4.618 -0.216 RESID 3 (M): C 176.072 176.072 174.995 1.077 RESID 3 (M): CA 55.636 55.636 53.418 2.218 RESID 3 (M): CB 32.936 32.936 30.281 2.655 RESID 3 (M): H 8.483 8.483 7.980 0.503 RESID 4 (E): N 123.573 123.573 122.152 1.421 RESID 4 (E): HA 4.255 4.255 4.261 -0.006 RESID 4 (E): C 175.719 175.719 175.917 -0.198 RESID 4 (E): CA 56.516 56.516 56.428 0.087 RESID 4 (E): CB 30.209 30.209 30.106 0.103 RESID 4 (E): H 8.417 8.417 8.223 0.194 RESID 5 (R): N 121.879 121.879 124.479 -2.600 RESID 5 (R): HA 4.327 4.327 4.546 -0.219 RESID 5 (R): C 175.991 175.991 175.111 0.880 RESID 5 (R): CA 55.879 55.879 55.258 0.622 RESID 5 (R): CB 31.336 31.336 32.307 -0.971 RESID 5 (R): H 8.099 8.099 8.484 -0.385 RESID 6 (E): N 124.508 124.508 125.422 -0.914 RESID 6 (E): HA 4.245 4.245 4.119 0.126 RESID 6 (E): C 174.941 174.941 175.418 -0.477 RESID 6 (E): CA 56.775 56.775 56.835 -0.060 RESID 6 (E): CB 30.421 30.421 30.390 0.031 RESID 6 (E): H 8.560 8.560 8.510 0.050 RESID 7 (D): N 117.067 117.067 121.380 -4.313 RESID 7 (D): HA 4.520 4.520 4.688 -0.168 RESID 7 (D): C 174.744 174.744 174.503 0.241 RESID 7 (D): CA 53.697 53.697 54.229 -0.532 RESID 7 (D): CB 42.222 42.222 40.837 1.385 RESID 7 (D): H 8.237 8.237 8.580 -0.343 RESID 8 (E): N 116.268 116.268 118.698 -2.430 RESID 8 (E): HA 4.083 4.083 4.382 -0.299 RESID 8 (E): C 173.257 173.257 174.042 -0.785 RESID 8 (E): CA 54.382 54.382 55.205 -0.823 RESID 8 (E): CB 32.438 32.438 32.655 -0.217 RESID 8 (E): H 7.005 7.005 7.336 -0.331 RESID 9 (C): N 124.211 124.211 124.489 -0.278 RESID 9 (C): HA 4.157 4.157 4.675 -0.518 RESID 9 (C): C 178.384 178.384 175.888 2.496 RESID 9 (C): CA 57.640 57.640 57.896 -0.256 RESID 9 (C): CB 31.396 31.396 26.262 5.134 RESID 9 (C): H 8.220 8.220 8.701 -0.481 RESID 10 (F): N 131.759 131.759 128.584 3.175 RESID 10 (F): HA 4.695 4.695 4.165 0.530 RESID 10 (F): C 176.194 176.194 175.732 0.462 RESID 10 (F): CA 55.935 55.935 60.667 -4.732 RESID 10 (F): CB 38.279 38.279 39.478 -1.199 RESID 10 (F): H 8.765 8.765 8.099 0.666 RESID 11 (S): N 114.027 114.027 114.145 -0.118 RESID 11 (S): HA 4.331 4.331 4.226 0.105 RESID 11 (S): C 175.836 175.836 174.859 0.977 RESID 11 (S): CA 61.956 61.956 60.505 1.451 RESID 11 (S): CB 63.774 63.774 63.525 0.249 RESID 11 (S): H 8.686 8.686 8.219 0.467 RESID 12 (C): N 118.224 118.224 117.180 1.044 RESID 12 (C): HA 5.121 5.121 4.795 0.326 RESID 12 (C): C 176.817 176.817 175.562 1.255 RESID 12 (C): CA 58.693 58.693 59.029 -0.336 RESID 12 (C): CB 32.837 32.837 31.027 1.810 RESID 12 (C): H 8.195 8.195 7.453 0.742 RESID 13 (G): N 114.509 114.509 109.192 5.317 RESID 13 (G): C 173.093 173.093 173.492 -0.399 RESID 13 (G): CA 46.346 46.346 45.273 1.073 RESID 13 (G): H 8.385 8.385 8.658 -0.273 RESID 14 (D): N 122.123 122.123 120.838 1.285 RESID 14 (D): HA 5.294 5.294 4.939 0.355 RESID 14 (D): C 176.111 176.111 174.636 1.475 RESID 14 (D): CA 53.304 53.304 53.774 -0.470 RESID 14 (D): CB 43.175 43.175 44.002 -0.827 RESID 14 (D): H 8.512 8.512 7.766 0.746 RESID 15 (A): N 123.765 123.765 123.427 0.338 RESID 15 (A): HA 4.679 4.679 4.523 0.156 RESID 15 (A): C 177.375 177.375 176.867 0.508 RESID 15 (A): CA 51.216 51.216 51.852 -0.636 RESID 15 (A): CB 19.842 19.842 21.064 -1.222 RESID 15 (A): H 8.538 8.538 8.457 0.081 RESID 16 (G): N 108.898 108.898 108.638 0.260 RESID 16 (G): C 172.132 172.132 173.227 -1.095 RESID 16 (G): CA 45.320 45.320 45.068 0.252 RESID 16 (G): H 8.304 8.304 8.290 0.014 RESID 17 (Q): N 125.473 125.473 123.785 1.688 RESID 17 (Q): HA 4.359 4.359 4.444 -0.085 RESID 17 (Q): C 175.263 175.263 174.822 0.441 RESID 17 (Q): CA 55.779 55.779 55.614 0.165 RESID 17 (Q): CB 27.927 27.927 28.066 -0.139 RESID 17 (Q): H 8.887 8.887 8.495 0.392 RESID 18 (L): N 127.246 127.246 125.834 1.412 RESID 18 (L): HA 4.714 4.714 5.052 -0.338 RESID 18 (L): C 177.078 177.078 175.409 1.669 RESID 18 (L): CA 53.755 53.755 53.560 0.195 RESID 18 (L): CB 44.191 44.191 44.145 0.046 RESID 18 (L): H 8.322 8.322 8.034 0.288 RESID 19 (V): N 121.280 121.280 121.385 -0.105 RESID 19 (V): HA 4.547 4.547 4.417 0.130 RESID 19 (V): C 175.238 175.238 174.050 1.188 RESID 19 (V): CA 59.975 59.975 59.945 0.030 RESID 19 (V): CB 33.809 33.809 34.623 -0.814 RESID 19 (V): H 9.789 9.789 9.051 0.738 RESID 20 (S): N 118.562 118.562 123.083 -4.521 RESID 20 (S): HA 5.062 5.062 4.723 0.339 RESID 20 (S): C 174.439 174.439 174.221 0.218 RESID 20 (S): CA 57.132 57.132 57.293 -0.161 RESID 20 (S): CB 64.811 64.811 64.306 0.505 RESID 20 (S): H 8.638 8.638 8.399 0.239 RESID 21 (C): N 125.432 125.432 124.989 0.443 RESID 21 (C): HA 4.311 4.311 4.553 -0.242 RESID 21 (C): CA 61.656 61.656 59.852 1.804 RESID 21 (C): CB 31.029 31.029 27.729 3.300 RESID 21 (C): H 8.132 8.132 8.301 -0.169 RESID 22 (K): N 125.587 125.587 126.464 -0.877 RESID 22 (K): HA 4.648 4.648 4.383 0.265 RESID 22 (K): C 177.460 177.460 176.346 1.114 RESID 22 (K): H 8.294 8.294 8.874 -0.580 RESID 23 (K): N 130.703 130.703 120.938 9.765 RESID 23 (K): HA 4.385 4.385 4.662 -0.277 RESID 23 (K): CA 55.222 55.222 52.766 2.456 RESID 23 (K): CB 33.949 33.949 33.453 0.496 RESID 23 (K): H 9.496 9.496 7.929 1.567 RESID 24 (P): HA 4.198 4.198 4.203 -0.005 RESID 24 (P): C 177.835 177.835 177.830 0.005 RESID 24 (P): CA 64.454 64.454 64.135 0.319 RESID 24 (P): CB 31.420 31.420 31.587 -0.168 RESID 25 (G): N 114.246 114.246 111.587 2.659 RESID 25 (G): C 173.630 173.630 174.322 -0.692 RESID 25 (G): CA 45.200 45.200 44.804 0.396 RESID 25 (G): H 8.823 8.823 8.750 0.073 RESID 26 (C): N 126.002 126.002 122.257 3.745 RESID 26 (C): HA 5.014 5.014 4.911 0.103 RESID 26 (C): CA 56.747 56.747 55.763 0.984 RESID 26 (C): CB 32.711 32.711 27.600 5.111 RESID 26 (C): H 8.076 8.076 7.753 0.323 RESID 27 (P): HA 4.802 4.802 4.804 -0.002 RESID 27 (P): C 175.970 175.970 175.527 0.443 RESID 27 (P): CA 63.334 63.334 62.739 0.595 RESID 27 (P): CB 32.920 32.920 31.598 1.322 RESID 28 (K): N 121.413 121.413 119.375 2.038 RESID 28 (K): HA 3.889 3.889 4.347 -0.458 RESID 28 (K): C 175.961 175.961 174.375 1.586 RESID 28 (K): CA 55.327 55.327 55.133 0.194 RESID 28 (K): CB 32.132 32.132 34.455 -2.323 RESID 28 (K): H 8.353 8.353 7.587 0.766 RESID 29 (V): N 115.183 115.183 120.641 -5.458 RESID 29 (V): HA 5.286 5.286 4.553 0.733 RESID 29 (V): C 174.480 174.480 173.377 1.103 RESID 29 (V): CA 58.616 58.616 60.115 -1.499 RESID 29 (V): CB 35.526 35.526 35.775 -0.249 RESID 29 (V): H 8.346 8.346 8.069 0.277 RESID 30 (Y): N 114.639 114.639 120.330 -5.691 RESID 30 (Y): HA 5.821 5.821 4.708 1.113 RESID 30 (Y): C 177.221 177.221 174.325 2.896 RESID 30 (Y): CA 56.989 56.989 56.407 0.582 RESID 30 (Y): CB 45.110 45.110 42.592 2.518 RESID 30 (Y): H 8.792 8.792 8.487 0.305 RESID 31 (H): N 121.470 121.470 118.940 2.530 RESID 31 (H): HA 4.890 4.890 5.122 -0.232 RESID 31 (H): C 177.595 177.595 176.232 1.363 RESID 31 (H): CA 58.141 58.141 55.240 2.901 RESID 31 (H): CB 30.737 30.737 31.003 -0.266 RESID 31 (H): H 9.164 9.164 8.220 0.944 RESID 32 (A): N 129.786 129.786 126.641 3.145 RESID 32 (A): HA 3.829 3.829 3.866 -0.037 RESID 32 (A): C 180.494 180.494 178.310 2.184 RESID 32 (A): CA 56.044 56.044 55.539 0.504 RESID 32 (A): CB 17.179 17.179 18.778 -1.599 RESID 32 (A): H 9.768 9.768 8.816 0.952 RESID 33 (D): N 114.332 114.332 117.943 -3.611 RESID 33 (D): HA 4.521 4.521 4.359 0.162 RESID 33 (D): C 179.006 179.006 178.592 0.414 RESID 33 (D): CA 56.541 56.541 57.558 -1.017 RESID 33 (D): CB 40.316 40.316 40.796 -0.480 RESID 33 (D): H 8.832 8.832 8.577 0.255 RESID 34 (C): N 119.035 119.035 115.226 3.809 RESID 34 (C): HA 4.224 4.224 4.373 -0.149 RESID 34 (C): C 175.978 175.978 176.448 -0.470 RESID 34 (C): CA 63.491 63.491 60.025 3.466 RESID 34 (C): CB 28.925 28.925 26.108 2.817 RESID 34 (C): H 7.364 7.364 8.514 -1.150 RESID 35 (L): N 118.363 118.363 119.128 -0.765 RESID 35 (L): HA 4.404 4.404 4.373 0.031 RESID 35 (L): C 176.327 176.327 176.089 0.238 RESID 35 (L): CA 53.966 53.966 54.692 -0.726 RESID 35 (L): CB 42.982 42.982 41.925 1.057 RESID 35 (L): H 7.135 7.135 7.398 -0.263 RESID 36 (N): N 116.501 116.501 114.801 1.700 RESID 36 (N): HA 4.461 4.461 4.442 0.019 RESID 36 (N): C 175.075 175.075 174.806 0.269 RESID 36 (N): CA 54.055 54.055 54.179 -0.124 RESID 36 (N): CB 37.552 37.552 36.565 0.987 RESID 36 (N): H 7.974 7.974 7.932 0.042 RESID 37 (L): N 119.139 119.139 120.148 -1.009 RESID 37 (L): HA 4.472 4.472 4.365 0.107 RESID 37 (L): C 178.114 178.114 177.068 1.046 RESID 37 (L): CA 54.421 54.421 54.959 -0.538 RESID 37 (L): CB 42.937 42.937 40.235 2.702 RESID 37 (L): H 7.953 7.953 8.421 -0.468 RESID 38 (T): N 113.698 113.698 117.264 -3.566 RESID 38 (T): HA 4.224 4.224 4.238 -0.014 RESID 38 (T): C 174.325 174.325 174.411 -0.086 RESID 38 (T): CA 62.608 62.608 64.309 -1.701 RESID 38 (T): CB 69.163 69.163 69.201 -0.038 RESID 38 (T): H 8.465 8.465 7.886 0.579 RESID 39 (K): N 120.070 120.070 122.211 -2.141 RESID 39 (K): HA 4.383 4.383 4.391 -0.008 RESID 39 (K): C 175.570 175.570 175.284 0.286 RESID 39 (K): CA 54.864 54.864 55.370 -0.506 RESID 39 (K): CB 34.079 34.079 33.802 0.277 RESID 39 (K): H 7.595 7.595 7.972 -0.377 RESID 40 (R): N 123.383 123.383 125.683 -2.300 RESID 40 (R): HA 4.163 4.163 4.516 -0.353 RESID 40 (R): CA 54.474 54.474 54.589 -0.115 RESID 40 (R): CB 29.745 29.745 30.232 -0.487 RESID 40 (R): H 8.372 8.372 8.488 -0.116 RESID 41 (P): HA 4.081 4.081 4.535 -0.454 RESID 41 (P): C 176.215 176.215 175.274 0.941 RESID 41 (P): CA 63.151 63.151 62.697 0.454 RESID 41 (P): CB 32.154 32.154 32.990 -0.836 RESID 42 (A): N 126.233 126.233 122.417 3.816 RESID 42 (A): HA 4.447 4.447 4.527 -0.080 RESID 42 (A): C 177.947 177.947 177.645 0.302 RESID 42 (A): CA 51.741 51.741 51.541 0.200 RESID 42 (A): CB 20.295 20.295 20.685 -0.390 RESID 42 (A): H 8.368 8.368 8.298 0.070 RESID 43 (G): N 108.071 108.071 112.388 -4.317 RESID 43 (G): C 174.630 174.630 174.581 0.049 RESID 43 (G): CA 45.871 45.871 45.548 0.323 RESID 43 (G): H 8.499 8.499 8.535 -0.036 RESID 44 (K): N 123.859 123.859 124.774 -0.915 RESID 44 (K): HA 4.325 4.325 4.599 -0.274 RESID 44 (K): CA 56.012 56.012 55.687 0.325 RESID 44 (K): CB 31.307 31.307 32.920 -1.613 RESID 44 (K): H 8.485 8.485 8.290 0.195 RESID 45 (W): N 124.364 124.364 127.781 -3.417 RESID 45 (W): HA 4.317 4.317 4.793 -0.476 RESID 45 (W): CA 58.972 58.972 56.652 2.320 RESID 45 (W): CB 29.468 29.468 31.172 -1.704 RESID 45 (W): H 7.419 7.419 8.904 -1.485 RESID 46 (E): N 124.890 124.890 128.489 -3.599 RESID 46 (E): HA 4.623 4.623 4.250 0.373 RESID 46 (E): CA 53.864 53.864 54.125 -0.261 RESID 46 (E): H 7.623 7.623 8.218 -0.595 RESID 47 (C): N 130.384 130.384 124.581 5.803 RESID 47 (C): HA 4.623 4.623 3.761 0.862 RESID 47 (C): H 9.574 9.574 7.828 1.746 RESID 48 (P): HA 4.704 4.704 4.318 0.386 RESID 48 (P): C 177.973 177.973 177.572 0.401 RESID 48 (P): CA 64.380 64.380 64.354 0.026 RESID 48 (P): CB 31.545 31.545 31.542 0.003 RESID 49 (W): N 124.314 124.314 120.236 4.078 RESID 49 (W): HA 5.248 5.248 4.564 0.684 RESID 49 (W): C 179.054 179.054 175.333 3.721 RESID 49 (W): CA 56.304 56.304 57.585 -1.281 RESID 49 (W): CB 31.375 31.375 28.440 2.935 RESID 49 (W): H 8.504 8.504 7.916 0.588 RESID 50 (H): N 110.531 110.531 112.950 -2.419 RESID 50 (H): HA 4.479 4.479 4.895 -0.416 RESID 50 (H): C 175.070 175.070 174.864 0.206 RESID 50 (H): CA 56.068 56.068 54.881 1.187 RESID 50 (H): CB 28.267 28.267 30.287 -2.020 RESID 50 (H): H 7.178 7.178 7.521 -0.343 RESID 51 (Q): N 118.176 118.176 118.743 -0.567 RESID 51 (Q): HA 4.638 4.638 4.976 -0.338 RESID 51 (Q): C 172.785 172.785 174.733 -1.948 RESID 51 (Q): CA 54.266 54.266 53.778 0.488 RESID 51 (Q): CB 30.779 30.779 31.211 -0.432 RESID 51 (Q): H 7.243 7.243 7.654 -0.411 RESID 52 (C): N 123.532 123.532 126.610 -3.078 RESID 52 (C): HA 4.049 4.049 4.572 -0.523 RESID 52 (C): C 177.807 177.807 176.125 1.682 RESID 52 (C): CA 58.257 58.257 59.200 -0.944 RESID 52 (C): CB 31.165 31.165 27.262 3.904 RESID 52 (C): H 9.344 9.344 9.199 0.145 RESID 53 (D): N 134.328 134.328 128.825 5.503 RESID 53 (D): HA 4.190 4.190 4.483 -0.293 RESID 53 (D): C 176.732 176.732 176.234 0.498 RESID 53 (D): CA 57.384 57.384 56.350 1.034 RESID 53 (D): CB 41.122 41.122 40.930 0.192 RESID 53 (D): H 9.185 9.185 8.878 0.307 RESID 54 (V): N 119.653 119.653 119.572 0.081 RESID 54 (V): HA 3.877 3.877 4.061 -0.184 RESID 54 (V): C 177.243 177.243 176.662 0.581 RESID 54 (V): CA 65.092 65.092 64.626 0.466 RESID 54 (V): CB 33.012 33.012 32.592 0.420 RESID 54 (V): H 8.796 8.796 7.866 0.930 RESID 55 (C): N 115.992 115.992 115.390 0.602 RESID 55 (C): HA 5.112 5.112 5.003 0.109 RESID 55 (C): C 176.818 176.818 176.166 0.652 RESID 55 (C): CA 58.337 58.337 58.087 0.250 RESID 55 (C): CB 34.324 34.324 30.243 4.081 RESID 55 (C): H 7.604 7.604 8.144 -0.540 RESID 56 (G): N 114.227 114.227 111.108 3.119 RESID 56 (G): C 173.824 173.824 174.118 -0.294 RESID 56 (G): CA 46.409 46.409 45.437 0.972 RESID 56 (G): H 8.548 8.548 8.585 -0.037 RESID 57 (K): N 122.126 122.126 120.569 1.557 RESID 57 (K): HA 4.412 4.412 4.324 0.088 RESID 57 (K): C 175.055 175.055 175.876 -0.821 RESID 57 (K): CA 56.717 56.717 55.859 0.858 RESID 57 (K): CB 33.143 33.143 33.491 -0.348 RESID 57 (K): H 8.314 8.314 7.461 0.853 RESID 58 (E): N 120.782 120.782 120.262 0.520 RESID 58 (E): HA 4.153 4.153 4.423 -0.270 RESID 58 (E): C 176.662 176.662 176.454 0.208 RESID 58 (E): CA 57.913 57.913 56.772 1.141 RESID 58 (E): CB 29.825 29.825 30.400 -0.575 RESID 58 (E): H 8.502 8.502 8.622 -0.120 RESID 59 (A): N 127.052 127.052 128.839 -1.787 RESID 59 (A): HA 3.402 3.402 4.275 -0.873 RESID 59 (A): C 175.529 175.529 175.966 -0.437 RESID 59 (A): CA 52.238 52.238 52.069 0.169 RESID 59 (A): CB 19.006 19.006 19.454 -0.448 RESID 59 (A): H 7.812 7.812 8.695 -0.883 RESID 60 (A): N 122.703 122.703 125.390 -2.687 RESID 60 (A): HA 4.473 4.473 4.312 0.161 RESID 60 (A): C 176.087 176.087 176.853 -0.766 RESID 60 (A): CA 51.930 51.930 52.006 -0.076 RESID 60 (A): CB 23.146 23.146 20.694 2.452 RESID 60 (A): H 8.356 8.356 8.430 -0.074 RESID 61 (S): N 114.279 114.279 114.048 0.231 RESID 61 (S): HA 4.637 4.637 4.262 0.375 RESID 61 (S): C 171.865 171.865 172.763 -0.898 RESID 61 (S): CA 58.060 58.060 56.604 1.456 RESID 61 (S): CB 66.719 66.719 65.134 1.585 RESID 61 (S): H 7.427 7.427 7.689 -0.262 RESID 62 (F): N 123.075 123.075 118.949 4.126 RESID 62 (F): HA 4.342 4.342 4.518 -0.176 RESID 62 (F): C 174.547 174.547 175.241 -0.694 RESID 62 (F): CA 57.701 57.701 56.150 1.551 RESID 62 (F): CB 41.207 41.207 41.016 0.191 RESID 62 (F): H 8.193 8.193 7.883 0.310 RESID 63 (C): N 126.326 126.326 125.665 0.661 RESID 63 (C): HA 4.297 4.297 4.563 -0.266 RESID 63 (C): C 176.289 176.289 176.310 -0.021 RESID 63 (C): CA 61.098 61.098 58.953 2.145 RESID 63 (C): CB 29.621 29.621 27.564 2.057 RESID 63 (C): H 9.106 9.106 8.908 0.198 RESID 64 (E): N 124.601 124.601 129.927 -5.326 RESID 64 (E): HA 4.887 4.887 4.763 0.124 RESID 64 (E): C 177.682 177.682 176.375 1.307 RESID 64 (E): CA 58.619 58.619 57.175 1.444 RESID 64 (E): CB 30.567 30.567 29.591 0.976 RESID 64 (E): H 8.911 8.911 9.129 -0.218 RESID 65 (M): N 121.669 121.669 115.241 6.428 RESID 65 (M): HA 4.536 4.536 4.792 -0.256 RESID 65 (M): C 173.906 173.906 175.032 -1.126 RESID 65 (M): CA 56.157 56.157 55.127 1.030 RESID 65 (M): CB 33.770 33.770 35.244 -1.474 RESID 65 (M): H 9.972 9.972 7.844 2.128 RESID 66 (C): N 127.827 127.827 114.859 12.968 RESID 66 (C): HA 3.424 3.424 4.742 -1.318 RESID 66 (C): CA 57.581 57.581 57.163 0.418 RESID 66 (C): CB 29.900 29.900 28.052 1.848 RESID 66 (C): H 8.286 8.286 7.840 0.446 RESID 67 (P): HA 4.660 4.660 4.589 0.071 RESID 67 (P): C 176.387 176.387 175.970 0.417 RESID 67 (P): CA 64.462 64.462 63.318 1.145 RESID 67 (P): CB 31.018 31.018 30.912 0.106 RESID 68 (S): N 122.983 122.983 118.102 4.881 RESID 68 (S): HA 5.148 5.148 4.479 0.669 RESID 68 (S): C 173.421 173.421 173.204 0.217 RESID 68 (S): CA 59.799 59.799 57.976 1.823 RESID 68 (S): CB 64.047 64.047 63.322 0.725 RESID 68 (S): H 8.864 8.864 7.766 1.098 RESID 69 (S): N 115.147 115.147 120.828 -5.681 RESID 69 (S): HA 4.443 4.443 4.554 -0.111 RESID 69 (S): C 171.436 171.436 172.673 -1.237 RESID 69 (S): CA 56.585 56.585 56.995 -0.410 RESID 69 (S): CB 63.959 63.959 64.822 -0.863 RESID 69 (S): H 7.874 7.874 7.884 -0.010 RESID 70 (F): N 112.477 112.477 117.218 -4.741 RESID 70 (F): HA 6.052 6.052 4.989 1.063 RESID 70 (F): C 176.905 176.905 175.491 1.414 RESID 70 (F): CA 57.026 57.026 56.634 0.392 RESID 70 (F): CB 45.774 45.774 43.386 2.388 RESID 70 (F): H 8.192 8.192 8.464 -0.272 RESID 71 (C): N 121.843 121.843 118.842 3.001 RESID 71 (C): HA 4.806 4.806 4.993 -0.187 RESID 71 (C): C 174.332 174.332 175.970 -1.638 RESID 71 (C): CA 58.618 58.618 56.821 1.797 RESID 71 (C): CB 30.249 30.249 30.259 -0.010 RESID 71 (C): H 9.511 9.511 8.592 0.919 RESID 72 (K): N 118.091 118.091 119.659 -1.568 RESID 72 (K): HA 3.679 3.679 3.821 -0.142 RESID 72 (K): C 177.831 177.831 179.329 -1.498 RESID 72 (K): CA 60.445 60.445 59.874 0.571 RESID 72 (K): CB 32.277 32.277 32.106 0.171 RESID 72 (K): H 8.804 8.804 8.745 0.059 RESID 73 (Q): N 118.381 118.381 118.239 0.142 RESID 73 (Q): HA 4.078 4.078 4.078 -0.000 RESID 73 (Q): C 177.491 177.491 177.643 -0.152 RESID 73 (Q): CA 57.894 57.894 58.196 -0.301 RESID 73 (Q): CB 28.754 28.754 28.753 0.001 RESID 73 (Q): H 8.139 8.139 7.893 0.246 RESID 74 (H): N 117.140 117.140 115.917 1.223 RESID 74 (H): HA 5.015 5.015 4.618 0.397 RESID 74 (H): C 174.206 174.206 175.696 -1.490 RESID 74 (H): CA 57.692 57.692 56.182 1.510 RESID 74 (H): CB 32.739 32.739 29.900 2.839 RESID 74 (H): H 7.628 7.628 7.504 0.124 RESID 75 (R): N 115.977 115.977 117.218 -1.241 RESID 75 (R): HA 3.699 3.699 4.217 -0.518 RESID 75 (R): C 176.493 176.493 175.792 0.701 RESID 75 (R): CA 57.925 57.925 56.872 1.053 RESID 75 (R): CB 30.179 30.179 31.079 -0.900 RESID 75 (R): H 7.415 7.415 7.503 -0.088 RESID 76 (E): N 123.649 123.649 121.702 1.947 RESID 76 (E): HA 3.955 3.955 4.140 -0.185 RESID 76 (E): C 177.401 177.401 177.252 0.149 RESID 76 (E): CA 58.208 58.208 57.498 0.710 RESID 76 (E): CB 28.668 28.668 29.414 -0.746 RESID 76 (E): H 8.094 8.094 7.371 0.723 RESID 77 (G): N 114.787 114.787 114.246 0.541 RESID 77 (G): C 174.193 174.193 174.890 -0.697 RESID 77 (G): CA 45.502 45.502 46.318 -0.816 RESID 77 (G): H 8.831 8.831 9.097 -0.266 RESID 78 (M): N 115.494 115.494 117.419 -1.925 RESID 78 (M): HA 4.608 4.608 4.445 0.163 RESID 78 (M): C 175.808 175.808 175.111 0.697 RESID 78 (M): CA 53.865 53.865 54.995 -1.130 RESID 78 (M): CB 33.146 33.146 33.790 -0.644 RESID 78 (M): H 7.320 7.320 7.432 -0.112 RESID 79 (L): N 116.112 116.112 119.917 -3.805 RESID 79 (L): HA 5.083 5.083 4.790 0.293 RESID 79 (L): C 175.580 175.580 174.597 0.983 RESID 79 (L): CA 52.710 52.710 53.915 -1.205 RESID 79 (L): CB 46.268 46.268 45.445 0.823 RESID 79 (L): H 6.783 6.783 7.447 -0.664 RESID 80 (F): N 121.484 121.484 120.639 0.845 RESID 80 (F): HA 4.773 4.773 4.948 -0.175 RESID 80 (F): C 174.354 174.354 173.566 0.788 RESID 80 (F): CA 56.225 56.225 55.640 0.585 RESID 80 (F): CB 42.377 42.377 41.377 1.000 RESID 80 (F): H 9.296 9.296 8.384 0.912 RESID 81 (I): N 123.854 123.854 121.221 2.633 RESID 81 (I): HA 4.088 4.088 4.525 -0.437 RESID 81 (I): C 176.829 176.829 176.351 0.478 RESID 81 (I): CA 60.636 60.636 60.389 0.247 RESID 81 (I): CB 37.486 37.486 37.544 -0.058 RESID 81 (I): H 8.798 8.798 8.479 0.319 RESID 82 (S): N 124.730 124.730 122.704 2.026 RESID 82 (S): HA 4.530 4.530 4.641 -0.111 RESID 82 (S): C 177.460 177.460 175.638 1.822 RESID 82 (S): CA 58.180 58.180 58.461 -0.281 RESID 82 (S): CB 64.054 64.054 64.092 -0.038 RESID 82 (S): H 8.898 8.898 9.072 -0.174 RESID 83 (K): N 129.518 129.518 127.908 1.610 RESID 83 (K): HA 4.198 4.198 4.204 -0.006 RESID 83 (K): C 177.173 177.173 176.922 0.251 RESID 83 (K): CA 57.848 57.848 58.665 -0.817 RESID 83 (K): CB 32.376 32.376 32.422 -0.046 RESID 83 (K): H 9.269 9.269 8.883 0.386 RESID 84 (L): N 120.539 120.539 119.886 0.653 RESID 84 (L): HA 4.284 4.284 4.308 -0.024 RESID 84 (L): C 178.443 178.443 178.277 0.166 RESID 84 (L): CA 56.827 56.827 57.447 -0.620 RESID 84 (L): CB 41.901 41.901 41.779 0.122 RESID 84 (L): H 8.364 8.364 7.769 0.595 RESID 85 (D): N 114.333 114.333 115.392 -1.059 RESID 85 (D): HA 4.737 4.737 4.820 -0.083 RESID 85 (D): C 177.413 177.413 177.269 0.144 RESID 85 (D): CA 53.056 53.056 54.325 -1.269 RESID 85 (D): CB 42.065 42.065 43.155 -1.090 RESID 85 (D): H 7.326 7.326 7.804 -0.478 RESID 86 (G): N 108.607 108.607 109.015 -0.408 RESID 86 (G): C 174.036 174.036 173.838 0.198 RESID 86 (G): CA 46.037 46.037 45.532 0.505 RESID 86 (G): H 7.901 7.901 8.149 -0.248 RESID 87 (R): N 120.598 120.598 119.415 1.183 RESID 87 (R): HA 4.345 4.345 4.611 -0.266 RESID 87 (R): C 175.968 175.968 176.255 -0.287 RESID 87 (R): CA 56.810 56.810 55.148 1.662 RESID 87 (R): CB 31.934 31.934 31.845 0.089 RESID 87 (R): H 7.948 7.948 7.747 0.201 RESID 88 (L): N 126.752 126.752 124.437 2.315 RESID 88 (L): HA 4.576 4.576 4.678 -0.102 RESID 88 (L): C 176.060 176.060 176.183 -0.123 RESID 88 (L): CA 55.558 55.558 55.539 0.019 RESID 88 (L): CB 42.815 42.815 41.938 0.877 RESID 88 (L): H 8.968 8.968 9.241 -0.273 RESID 89 (S): N 118.859 118.859 119.582 -0.723 RESID 89 (S): HA 6.146 6.146 5.122 1.024 RESID 89 (S): C 174.338 174.338 173.438 0.900 RESID 89 (S): CA 56.311 56.311 56.271 0.040 RESID 89 (S): CB 67.072 67.072 65.662 1.410 RESID 89 (S): H 9.083 9.083 8.994 0.089 RESID 90 (C): N 128.907 128.907 124.235 4.672 RESID 90 (C): HA 5.815 5.815 5.510 0.305 RESID 90 (C): C 176.386 176.386 177.111 -0.725 RESID 90 (C): CA 58.908 58.908 55.863 3.045 RESID 90 (C): CB 29.444 29.444 30.134 -0.691 RESID 90 (C): H 10.389 10.389 8.178 2.211 RESID 91 (T): N 108.692 108.692 111.609 -2.917 RESID 91 (T): HA 4.398 4.398 4.409 -0.011 RESID 91 (T): C 175.912 175.912 175.256 0.656 RESID 91 (T): CA 63.576 63.576 63.639 -0.063 RESID 91 (T): CB 69.172 69.172 68.343 0.829 RESID 91 (T): H 8.435 8.435 8.336 0.099 RESID 92 (E): N 123.418 123.418 119.432 3.986 RESID 92 (E): HA 4.280 4.280 4.490 -0.210 RESID 92 (E): C 175.937 175.937 176.336 -0.399 RESID 92 (E): CA 56.582 56.582 56.285 0.297 RESID 92 (E): CB 28.887 28.887 29.529 -0.642 RESID 92 (E): H 8.626 8.626 7.535 1.091 RESID 93 (H): N 117.178 117.178 117.413 -0.235 RESID 93 (H): HA 4.789 4.789 4.858 -0.069 RESID 93 (H): C 174.016 174.016 173.980 0.036 RESID 93 (H): CA 54.275 54.275 54.595 -0.320 RESID 93 (H): CB 29.373 29.373 29.382 -0.009 RESID 93 (H): H 7.244 7.244 7.664 -0.420 N HA C CA CB H RESID 3 (M): 0.479 -0.216 1.077 2.218 2.655 0.503 RESID 4 (E): 1.421 -0.006 -0.198 0.087 0.103 0.194 RESID 5 (R): -2.600 -0.219 0.880 0.622 -0.971 -0.385 RESID 6 (E): -0.914 0.126 -0.477 -0.060 0.031 0.050 RESID 7 (D): -4.313 -0.168 0.241 -0.532 1.385 -0.343 RESID 8 (E): -2.430 -0.299 -0.785 -0.823 -0.217 -0.331 RESID 9 (C): -0.278 -0.518 2.496 -0.256 5.134 -0.481 RESID 10 (F): 3.175 0.530 0.462 -4.732 -1.199 0.666 RESID 11 (S): -0.118 0.105 0.977 1.451 0.249 0.467 RESID 12 (C): 1.044 0.326 1.255 -0.336 1.810 0.742 RESID 13 (G): 5.317 ----- -0.399 1.073 ----- -0.273 RESID 14 (D): 1.285 0.355 1.475 -0.470 -0.827 0.746 RESID 15 (A): 0.338 0.156 0.508 -0.636 -1.222 0.081 RESID 16 (G): 0.260 ----- -1.095 0.252 ----- 0.014 RESID 17 (Q): 1.688 -0.085 0.441 0.165 -0.139 0.392 RESID 18 (L): 1.412 -0.338 1.669 0.195 0.046 0.288 RESID 19 (V): -0.105 0.130 1.188 0.030 -0.814 0.738 RESID 20 (S): -4.521 0.339 0.218 -0.161 0.505 0.239 RESID 21 (C): 0.443 -0.242 ----- 1.804 3.300 -0.169 RESID 22 (K): -0.877 0.265 1.114 ----- ----- -0.580 RESID 23 (K): 9.765 -0.277 ----- 2.456 0.496 1.567 RESID 24 (P): ----- -0.005 0.005 0.319 -0.168 ----- RESID 25 (G): 2.659 ----- -0.692 0.396 ----- 0.073 RESID 26 (C): 3.745 0.103 ----- 0.984 5.111 0.323 RESID 27 (P): ----- -0.002 0.443 0.595 1.322 ----- RESID 28 (K): 2.038 -0.458 1.586 0.194 -2.323 0.766 RESID 29 (V): -5.458 0.733 1.103 -1.499 -0.249 0.277 RESID 30 (Y): -5.691 1.113 2.896 0.582 2.518 0.305 RESID 31 (H): 2.530 -0.232 1.363 2.901 -0.266 0.944 RESID 32 (A): 3.145 -0.037 2.184 0.504 -1.599 0.952 RESID 33 (D): -3.611 0.162 0.414 -1.017 -0.480 0.255 RESID 34 (C): 3.809 -0.149 -0.470 3.466 2.817 -1.150 RESID 35 (L): -0.765 0.031 0.238 -0.726 1.057 -0.263 RESID 36 (N): 1.700 0.019 0.269 -0.124 0.987 0.042 RESID 37 (L): -1.009 0.107 1.046 -0.538 2.702 -0.468 RESID 38 (T): -3.566 -0.014 -0.086 -1.701 -0.038 0.579 RESID 39 (K): -2.141 -0.008 0.286 -0.506 0.277 -0.377 RESID 40 (R): -2.300 -0.353 ----- -0.115 -0.487 -0.116 RESID 41 (P): ----- -0.454 0.941 0.454 -0.836 ----- RESID 42 (A): 3.816 -0.080 0.302 0.200 -0.390 0.070 RESID 43 (G): -4.317 ----- 0.049 0.323 ----- -0.036 RESID 44 (K): -0.915 -0.274 ----- 0.325 -1.613 0.195 RESID 45 (W): -3.417 -0.476 ----- 2.320 -1.704 -1.485 RESID 46 (E): -3.599 0.373 ----- -0.261 ----- -0.595 RESID 47 (C): 5.803 0.862 ----- ----- ----- 1.746 RESID 48 (P): ----- 0.386 0.401 0.026 0.003 ----- RESID 49 (W): 4.078 0.684 3.721 -1.281 2.935 0.588 RESID 50 (H): -2.419 -0.416 0.206 1.187 -2.020 -0.343 RESID 51 (Q): -0.567 -0.338 -1.948 0.488 -0.432 -0.411 RESID 52 (C): -3.078 -0.523 1.682 -0.944 3.904 0.145 RESID 53 (D): 5.503 -0.293 0.498 1.034 0.192 0.307 RESID 54 (V): 0.081 -0.184 0.581 0.466 0.420 0.930 RESID 55 (C): 0.602 0.109 0.652 0.250 4.081 -0.540 RESID 56 (G): 3.119 ----- -0.294 0.972 ----- -0.037 RESID 57 (K): 1.557 0.088 -0.821 0.858 -0.348 0.853 RESID 58 (E): 0.520 -0.270 0.208 1.141 -0.575 -0.120 RESID 59 (A): -1.787 -0.873 -0.437 0.169 -0.448 -0.883 RESID 60 (A): -2.687 0.161 -0.766 -0.076 2.452 -0.074 RESID 61 (S): 0.231 0.375 -0.898 1.456 1.585 -0.262 RESID 62 (F): 4.126 -0.176 -0.694 1.551 0.191 0.310 RESID 63 (C): 0.661 -0.266 -0.021 2.145 2.057 0.198 RESID 64 (E): -5.326 0.124 1.307 1.444 0.976 -0.218 RESID 65 (M): 6.428 -0.256 -1.126 1.030 -1.474 2.128 RESID 66 (C): 12.968 -1.318 ----- 0.418 1.848 0.446 RESID 67 (P): ----- 0.071 0.417 1.145 0.106 ----- RESID 68 (S): 4.881 0.669 0.217 1.823 0.725 1.098 RESID 69 (S): -5.681 -0.111 -1.237 -0.410 -0.863 -0.010 RESID 70 (F): -4.741 1.063 1.414 0.392 2.388 -0.272 RESID 71 (C): 3.001 -0.187 -1.638 1.797 -0.010 0.919 RESID 72 (K): -1.568 -0.142 -1.498 0.571 0.171 0.059 RESID 73 (Q): 0.142 -0.000 -0.152 -0.301 0.001 0.246 RESID 74 (H): 1.223 0.397 -1.490 1.510 2.839 0.124 RESID 75 (R): -1.241 -0.518 0.701 1.053 -0.900 -0.088 RESID 76 (E): 1.947 -0.185 0.149 0.710 -0.746 0.723 RESID 77 (G): 0.541 ----- -0.697 -0.816 ----- -0.266 RESID 78 (M): -1.925 0.163 0.697 -1.130 -0.644 -0.112 RESID 79 (L): -3.805 0.293 0.983 -1.205 0.823 -0.664 RESID 80 (F): 0.845 -0.175 0.788 0.585 1.000 0.912 RESID 81 (I): 2.633 -0.437 0.478 0.247 -0.058 0.319 RESID 82 (S): 2.026 -0.111 1.822 -0.281 -0.038 -0.174 RESID 83 (K): 1.610 -0.006 0.251 -0.817 -0.046 0.386 RESID 84 (L): 0.653 -0.024 0.166 -0.620 0.122 0.595 RESID 85 (D): -1.059 -0.083 0.144 -1.269 -1.090 -0.478 RESID 86 (G): -0.408 ----- 0.198 0.505 ----- -0.248 RESID 87 (R): 1.183 -0.266 -0.287 1.662 0.089 0.201 RESID 88 (L): 2.315 -0.102 -0.123 0.019 0.877 -0.273 RESID 89 (S): -0.723 1.024 0.900 0.040 1.410 0.089 RESID 90 (C): 4.672 0.305 -0.725 3.045 -0.691 2.211 RESID 91 (T): -2.917 -0.011 0.656 -0.063 0.829 0.099 RESID 92 (E): 3.986 -0.210 -0.399 0.297 -0.642 1.091 RESID 93 (H): -0.235 -0.069 0.036 -0.320 -0.009 -0.420 DATA CS_STAT_INFO N RMS: 3.347 ppm Count: 87 Average Difference: -0.401 +/- 3.342 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 99 Average Difference: -0.037 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 83 Average Difference: -0.318 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 90 Average Difference: -0.328 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.604 ppm Count: 82 Average Difference: -0.467 +/- 1.544 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 87 Average Difference: -0.180 +/- 0.629 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 121.501 3.002 RESID 2 (A): HA 4.337 4.337 4.442 -0.105 RESID 2 (A): C 177.688 177.688 179.349 -1.661 RESID 2 (A): CA 52.598 52.598 53.941 -1.343 RESID 2 (A): CB 19.375 19.375 19.612 -0.237 RESID 2 (A): H 8.639 8.639 8.375 0.264 RESID 3 (M): N 120.183 120.183 117.818 2.365 RESID 3 (M): HA 4.402 4.402 4.429 -0.027 RESID 3 (M): C 176.072 176.072 176.234 -0.162 RESID 3 (M): CA 55.636 55.636 56.761 -1.125 RESID 3 (M): CB 32.936 32.936 32.417 0.519 RESID 3 (M): H 8.483 8.483 7.869 0.614 RESID 4 (E): N 123.573 123.573 120.569 3.004 RESID 4 (E): HA 4.255 4.255 4.510 -0.255 RESID 4 (E): C 175.719 175.719 175.552 0.167 RESID 4 (E): CA 56.516 56.516 55.829 0.687 RESID 4 (E): CB 30.209 30.209 28.989 1.220 RESID 4 (E): H 8.417 8.417 8.484 -0.067 RESID 5 (R): N 121.879 121.879 123.680 -1.801 RESID 5 (R): HA 4.327 4.327 4.867 -0.540 RESID 5 (R): C 175.991 175.991 175.392 0.599 RESID 5 (R): CA 55.879 55.879 55.023 0.856 RESID 5 (R): CB 31.336 31.336 33.550 -2.214 RESID 5 (R): H 8.099 8.099 8.498 -0.399 RESID 6 (E): N 124.508 124.508 122.745 1.763 RESID 6 (E): HA 4.245 4.245 4.305 -0.060 RESID 6 (E): C 174.941 174.941 176.140 -1.199 RESID 6 (E): CA 56.775 56.775 56.218 0.557 RESID 6 (E): CB 30.421 30.421 30.637 -0.216 RESID 6 (E): H 8.560 8.560 8.679 -0.119 RESID 7 (D): N 117.067 117.067 118.919 -1.852 RESID 7 (D): HA 4.520 4.520 4.547 -0.027 RESID 7 (D): C 174.744 174.744 175.132 -0.388 RESID 7 (D): CA 53.697 53.697 53.251 0.446 RESID 7 (D): CB 42.222 42.222 41.446 0.776 RESID 7 (D): H 8.237 8.237 8.490 -0.253 RESID 8 (E): N 116.268 116.268 118.311 -2.043 RESID 8 (E): HA 4.083 4.083 4.428 -0.345 RESID 8 (E): C 173.257 173.257 173.903 -0.646 RESID 8 (E): CA 54.382 54.382 54.616 -0.234 RESID 8 (E): CB 32.438 32.438 32.509 -0.071 RESID 8 (E): H 7.005 7.005 7.425 -0.420 RESID 9 (C): N 124.211 124.211 124.397 -0.186 RESID 9 (C): HA 4.157 4.157 4.738 -0.581 RESID 9 (C): C 178.384 178.384 175.918 2.466 RESID 9 (C): CA 57.640 57.640 57.900 -0.260 RESID 9 (C): CB 31.396 31.396 26.264 5.132 RESID 9 (C): H 8.220 8.220 8.492 -0.272 RESID 10 (F): N 131.759 131.759 128.475 3.284 RESID 10 (F): HA 4.695 4.695 4.143 0.552 RESID 10 (F): C 176.194 176.194 175.792 0.402 RESID 10 (F): CA 55.935 55.935 60.804 -4.869 RESID 10 (F): CB 38.279 38.279 39.532 -1.253 RESID 10 (F): H 8.765 8.765 8.113 0.652 RESID 11 (S): N 114.027 114.027 114.050 -0.023 RESID 11 (S): HA 4.331 4.331 4.276 0.055 RESID 11 (S): C 175.836 175.836 174.514 1.322 RESID 11 (S): CA 61.956 61.956 60.816 1.140 RESID 11 (S): CB 63.774 63.774 63.771 0.003 RESID 11 (S): H 8.686 8.686 8.226 0.460 RESID 12 (C): N 118.224 118.224 116.911 1.313 RESID 12 (C): HA 5.121 5.121 4.764 0.357 RESID 12 (C): C 176.817 176.817 175.720 1.097 RESID 12 (C): CA 58.693 58.693 59.138 -0.445 RESID 12 (C): CB 32.837 32.837 30.895 1.942 RESID 12 (C): H 8.195 8.195 7.475 0.720 RESID 13 (G): N 114.509 114.509 109.142 5.367 RESID 13 (G): C 173.093 173.093 173.342 -0.249 RESID 13 (G): CA 46.346 46.346 45.448 0.898 RESID 13 (G): H 8.385 8.385 8.601 -0.216 RESID 14 (D): N 122.123 122.123 119.647 2.476 RESID 14 (D): HA 5.294 5.294 4.904 0.390 RESID 14 (D): C 176.111 176.111 174.706 1.405 RESID 14 (D): CA 53.304 53.304 53.630 -0.326 RESID 14 (D): CB 43.175 43.175 44.686 -1.511 RESID 14 (D): H 8.512 8.512 7.700 0.812 RESID 15 (A): N 123.765 123.765 122.887 0.878 RESID 15 (A): HA 4.679 4.679 4.601 0.078 RESID 15 (A): C 177.375 177.375 176.453 0.922 RESID 15 (A): CA 51.216 51.216 51.926 -0.710 RESID 15 (A): CB 19.842 19.842 20.805 -0.963 RESID 15 (A): H 8.538 8.538 8.444 0.094 RESID 16 (G): N 108.898 108.898 109.101 -0.203 RESID 16 (G): C 172.132 172.132 173.008 -0.876 RESID 16 (G): CA 45.320 45.320 45.619 -0.299 RESID 16 (G): H 8.304 8.304 8.083 0.221 RESID 17 (Q): N 125.473 125.473 123.069 2.404 RESID 17 (Q): HA 4.359 4.359 4.392 -0.033 RESID 17 (Q): C 175.263 175.263 174.924 0.339 RESID 17 (Q): CA 55.779 55.779 55.901 -0.122 RESID 17 (Q): CB 27.927 27.927 28.147 -0.220 RESID 17 (Q): H 8.887 8.887 8.479 0.408 RESID 18 (L): N 127.246 127.246 126.392 0.854 RESID 18 (L): HA 4.714 4.714 5.124 -0.410 RESID 18 (L): C 177.078 177.078 176.483 0.595 RESID 18 (L): CA 53.755 53.755 53.581 0.174 RESID 18 (L): CB 44.191 44.191 43.464 0.727 RESID 18 (L): H 8.322 8.322 8.001 0.321 RESID 19 (V): N 121.280 121.280 123.598 -2.318 RESID 19 (V): HA 4.547 4.547 4.420 0.127 RESID 19 (V): C 175.238 175.238 174.248 0.990 RESID 19 (V): CA 59.975 59.975 60.121 -0.146 RESID 19 (V): CB 33.809 33.809 35.061 -1.252 RESID 19 (V): H 9.789 9.789 9.127 0.662 RESID 20 (S): N 118.562 118.562 123.307 -4.745 RESID 20 (S): HA 5.062 5.062 4.637 0.425 RESID 20 (S): C 174.439 174.439 174.503 -0.064 RESID 20 (S): CA 57.132 57.132 57.550 -0.418 RESID 20 (S): CB 64.811 64.811 64.275 0.536 RESID 20 (S): H 8.638 8.638 8.457 0.181 RESID 21 (C): N 125.432 125.432 126.813 -1.381 RESID 21 (C): HA 4.311 4.311 4.579 -0.268 RESID 21 (C): CA 61.656 61.656 60.348 1.308 RESID 21 (C): CB 31.029 31.029 27.605 3.424 RESID 21 (C): H 8.132 8.132 8.373 -0.241 RESID 22 (K): N 125.587 125.587 126.634 -1.047 RESID 22 (K): HA 4.648 4.648 4.304 0.344 RESID 22 (K): C 177.460 177.460 175.531 1.929 RESID 22 (K): H 8.294 8.294 8.941 -0.647 RESID 23 (K): N 130.703 130.703 119.592 11.111 RESID 23 (K): HA 4.385 4.385 4.721 -0.336 RESID 23 (K): CA 55.222 55.222 52.530 2.692 RESID 23 (K): CB 33.949 33.949 34.343 -0.393 RESID 23 (K): H 9.496 9.496 7.772 1.724 RESID 24 (P): HA 4.198 4.198 4.380 -0.182 RESID 24 (P): C 177.835 177.835 177.560 0.275 RESID 24 (P): CA 64.454 64.454 63.921 0.533 RESID 24 (P): CB 31.420 31.420 32.052 -0.632 RESID 25 (G): N 114.246 114.246 109.919 4.327 RESID 25 (G): C 173.630 173.630 173.702 -0.072 RESID 25 (G): CA 45.200 45.200 44.734 0.466 RESID 25 (G): H 8.823 8.823 8.798 0.025 RESID 26 (C): N 126.002 126.002 122.321 3.681 RESID 26 (C): HA 5.014 5.014 4.919 0.095 RESID 26 (C): CA 56.747 56.747 55.358 1.389 RESID 26 (C): CB 32.711 32.711 27.645 5.066 RESID 26 (C): H 8.076 8.076 7.689 0.387 RESID 27 (P): HA 4.802 4.802 4.989 -0.186 RESID 27 (P): C 175.970 175.970 175.978 -0.008 RESID 27 (P): CA 63.334 63.334 63.009 0.325 RESID 27 (P): CB 32.920 32.920 32.310 0.610 RESID 28 (K): N 121.413 121.413 119.895 1.518 RESID 28 (K): HA 3.889 3.889 4.165 -0.276 RESID 28 (K): C 175.961 175.961 174.723 1.238 RESID 28 (K): CA 55.327 55.327 56.274 -0.947 RESID 28 (K): CB 32.132 32.132 33.051 -0.919 RESID 28 (K): H 8.353 8.353 7.340 1.013 RESID 29 (V): N 115.183 115.183 120.787 -5.604 RESID 29 (V): HA 5.286 5.286 4.423 0.863 RESID 29 (V): C 174.480 174.480 173.246 1.234 RESID 29 (V): CA 58.616 58.616 59.994 -1.378 RESID 29 (V): CB 35.526 35.526 35.733 -0.207 RESID 29 (V): H 8.346 8.346 8.078 0.268 RESID 30 (Y): N 114.639 114.639 120.303 -5.664 RESID 30 (Y): HA 5.821 5.821 4.724 1.097 RESID 30 (Y): C 177.221 177.221 174.449 2.772 RESID 30 (Y): CA 56.989 56.989 55.917 1.072 RESID 30 (Y): CB 45.110 45.110 42.407 2.703 RESID 30 (Y): H 8.792 8.792 8.475 0.317 RESID 31 (H): N 121.470 121.470 119.375 2.095 RESID 31 (H): HA 4.890 4.890 5.269 -0.379 RESID 31 (H): C 177.595 177.595 176.450 1.145 RESID 31 (H): CA 58.141 58.141 55.397 2.744 RESID 31 (H): CB 30.737 30.737 30.727 0.010 RESID 31 (H): H 9.164 9.164 8.220 0.944 RESID 32 (A): N 129.786 129.786 126.775 3.011 RESID 32 (A): HA 3.829 3.829 3.885 -0.056 RESID 32 (A): C 180.494 180.494 178.332 2.162 RESID 32 (A): CA 56.044 56.044 55.523 0.521 RESID 32 (A): CB 17.179 17.179 18.832 -1.653 RESID 32 (A): H 9.768 9.768 8.374 1.394 RESID 33 (D): N 114.332 114.332 118.410 -4.078 RESID 33 (D): HA 4.521 4.521 4.320 0.201 RESID 33 (D): C 179.006 179.006 178.417 0.589 RESID 33 (D): CA 56.541 56.541 57.862 -1.321 RESID 33 (D): CB 40.316 40.316 40.702 -0.385 RESID 33 (D): H 8.832 8.832 8.616 0.216 RESID 34 (C): N 119.035 119.035 115.577 3.458 RESID 34 (C): HA 4.224 4.224 4.501 -0.277 RESID 34 (C): C 175.978 175.978 176.390 -0.412 RESID 34 (C): CA 63.491 63.491 59.270 4.221 RESID 34 (C): CB 28.925 28.925 26.637 2.288 RESID 34 (C): H 7.364 7.364 8.475 -1.111 RESID 35 (L): N 118.363 118.363 120.088 -1.725 RESID 35 (L): HA 4.404 4.404 4.396 0.008 RESID 35 (L): C 176.327 176.327 176.403 -0.076 RESID 35 (L): CA 53.966 53.966 54.568 -0.602 RESID 35 (L): CB 42.982 42.982 41.892 1.090 RESID 35 (L): H 7.135 7.135 7.714 -0.579 RESID 36 (N): N 116.501 116.501 116.446 0.055 RESID 36 (N): HA 4.461 4.461 4.441 0.020 RESID 36 (N): C 175.075 175.075 175.068 0.007 RESID 36 (N): CA 54.055 54.055 53.943 0.112 RESID 36 (N): CB 37.552 37.552 37.328 0.223 RESID 36 (N): H 7.974 7.974 7.989 -0.015 RESID 37 (L): N 119.139 119.139 119.070 0.069 RESID 37 (L): HA 4.472 4.472 4.415 0.057 RESID 37 (L): C 178.114 178.114 176.882 1.232 RESID 37 (L): CA 54.421 54.421 54.510 -0.089 RESID 37 (L): CB 42.937 42.937 39.488 3.449 RESID 37 (L): H 7.953 7.953 8.422 -0.469 RESID 38 (T): N 113.698 113.698 115.696 -1.998 RESID 38 (T): HA 4.224 4.224 4.158 0.066 RESID 38 (T): C 174.325 174.325 175.236 -0.911 RESID 38 (T): CA 62.608 62.608 64.051 -1.443 RESID 38 (T): CB 69.163 69.163 69.179 -0.016 RESID 38 (T): H 8.465 8.465 7.781 0.684 RESID 39 (K): N 120.070 120.070 121.067 -0.997 RESID 39 (K): HA 4.383 4.383 4.409 -0.026 RESID 39 (K): C 175.570 175.570 175.355 0.215 RESID 39 (K): CA 54.864 54.864 55.269 -0.405 RESID 39 (K): CB 34.079 34.079 33.644 0.435 RESID 39 (K): H 7.595 7.595 8.008 -0.413 RESID 40 (R): N 123.383 123.383 124.220 -0.837 RESID 40 (R): HA 4.163 4.163 4.547 -0.384 RESID 40 (R): CA 54.474 54.474 53.962 0.512 RESID 40 (R): CB 29.745 29.745 30.308 -0.563 RESID 40 (R): H 8.372 8.372 8.339 0.033 RESID 41 (P): HA 4.081 4.081 4.506 -0.425 RESID 41 (P): C 176.215 176.215 175.588 0.627 RESID 41 (P): CA 63.151 63.151 62.824 0.327 RESID 41 (P): CB 32.154 32.154 32.130 0.024 RESID 42 (A): N 126.233 126.233 124.628 1.605 RESID 42 (A): HA 4.447 4.447 4.543 -0.096 RESID 42 (A): C 177.947 177.947 177.439 0.508 RESID 42 (A): CA 51.741 51.741 51.500 0.241 RESID 42 (A): CB 20.295 20.295 20.715 -0.420 RESID 42 (A): H 8.368 8.368 8.112 0.256 RESID 43 (G): N 108.071 108.071 110.964 -2.893 RESID 43 (G): C 174.630 174.630 174.376 0.254 RESID 43 (G): CA 45.871 45.871 45.221 0.650 RESID 43 (G): H 8.499 8.499 8.416 0.083 RESID 44 (K): N 123.859 123.859 124.435 -0.576 RESID 44 (K): HA 4.325 4.325 4.444 -0.119 RESID 44 (K): CA 56.012 56.012 55.970 0.042 RESID 44 (K): CB 31.307 31.307 32.714 -1.407 RESID 44 (K): H 8.485 8.485 8.388 0.097 RESID 45 (W): N 124.364 124.364 128.251 -3.887 RESID 45 (W): HA 4.317 4.317 4.842 -0.525 RESID 45 (W): CA 58.972 58.972 56.564 2.408 RESID 45 (W): CB 29.468 29.468 31.346 -1.878 RESID 45 (W): H 7.419 7.419 8.683 -1.264 RESID 46 (E): N 124.890 124.890 127.515 -2.625 RESID 46 (E): HA 4.623 4.623 4.381 0.242 RESID 46 (E): CA 53.864 53.864 54.520 -0.656 RESID 46 (E): H 7.623 7.623 8.165 -0.542 RESID 47 (C): N 130.384 130.384 122.299 8.085 RESID 47 (C): HA 4.623 4.623 3.782 0.841 RESID 47 (C): H 9.574 9.574 7.886 1.688 RESID 48 (P): HA 4.704 4.704 4.239 0.465 RESID 48 (P): C 177.973 177.973 177.731 0.242 RESID 48 (P): CA 64.380 64.380 64.498 -0.118 RESID 48 (P): CB 31.545 31.545 31.532 0.013 RESID 49 (W): N 124.314 124.314 119.903 4.411 RESID 49 (W): HA 5.248 5.248 4.491 0.757 RESID 49 (W): C 179.054 179.054 175.399 3.655 RESID 49 (W): CA 56.304 56.304 57.869 -1.565 RESID 49 (W): CB 31.375 31.375 28.255 3.120 RESID 49 (W): H 8.504 8.504 7.848 0.656 RESID 50 (H): N 110.531 110.531 112.445 -1.914 RESID 50 (H): HA 4.479 4.479 4.721 -0.242 RESID 50 (H): C 175.070 175.070 174.842 0.228 RESID 50 (H): CA 56.068 56.068 55.465 0.603 RESID 50 (H): CB 28.267 28.267 30.367 -2.100 RESID 50 (H): H 7.178 7.178 7.479 -0.301 RESID 51 (Q): N 118.176 118.176 118.330 -0.154 RESID 51 (Q): HA 4.638 4.638 5.077 -0.439 RESID 51 (Q): C 172.785 172.785 175.059 -2.274 RESID 51 (Q): CA 54.266 54.266 53.569 0.697 RESID 51 (Q): CB 30.779 30.779 31.039 -0.260 RESID 51 (Q): H 7.243 7.243 7.670 -0.427 RESID 52 (C): N 123.532 123.532 126.757 -3.225 RESID 52 (C): HA 4.049 4.049 4.475 -0.426 RESID 52 (C): C 177.807 177.807 176.152 1.655 RESID 52 (C): CA 58.257 58.257 59.267 -1.010 RESID 52 (C): CB 31.165 31.165 27.185 3.980 RESID 52 (C): H 9.344 9.344 9.169 0.175 RESID 53 (D): N 134.328 134.328 128.900 5.428 RESID 53 (D): HA 4.190 4.190 4.403 -0.213 RESID 53 (D): C 176.732 176.732 176.458 0.274 RESID 53 (D): CA 57.384 57.384 56.574 0.810 RESID 53 (D): CB 41.122 41.122 40.823 0.299 RESID 53 (D): H 9.185 9.185 8.920 0.265 RESID 54 (V): N 119.653 119.653 119.473 0.180 RESID 54 (V): HA 3.877 3.877 3.968 -0.091 RESID 54 (V): C 177.243 177.243 176.937 0.306 RESID 54 (V): CA 65.092 65.092 64.646 0.446 RESID 54 (V): CB 33.012 33.012 32.392 0.619 RESID 54 (V): H 8.796 8.796 8.023 0.773 RESID 55 (C): N 115.992 115.992 113.920 2.072 RESID 55 (C): HA 5.112 5.112 5.021 0.091 RESID 55 (C): C 176.818 176.818 176.102 0.716 RESID 55 (C): CA 58.337 58.337 57.248 1.089 RESID 55 (C): CB 34.324 34.324 30.181 4.143 RESID 55 (C): H 7.604 7.604 7.985 -0.381 RESID 56 (G): N 114.227 114.227 110.854 3.373 RESID 56 (G): C 173.824 173.824 174.440 -0.616 RESID 56 (G): CA 46.409 46.409 45.808 0.601 RESID 56 (G): H 8.548 8.548 8.714 -0.166 RESID 57 (K): N 122.126 122.126 119.829 2.297 RESID 57 (K): HA 4.412 4.412 4.389 0.023 RESID 57 (K): C 175.055 175.055 175.593 -0.538 RESID 57 (K): CA 56.717 56.717 55.316 1.401 RESID 57 (K): CB 33.143 33.143 33.822 -0.679 RESID 57 (K): H 8.314 8.314 7.396 0.918 RESID 58 (E): N 120.782 120.782 119.778 1.004 RESID 58 (E): HA 4.153 4.153 4.349 -0.196 RESID 58 (E): C 176.662 176.662 176.192 0.470 RESID 58 (E): CA 57.913 57.913 57.230 0.683 RESID 58 (E): CB 29.825 29.825 29.901 -0.075 RESID 58 (E): H 8.502 8.502 8.573 -0.071 RESID 59 (A): N 127.052 127.052 128.961 -1.909 RESID 59 (A): HA 3.402 3.402 4.407 -1.005 RESID 59 (A): C 175.529 175.529 175.998 -0.469 RESID 59 (A): CA 52.238 52.238 51.692 0.546 RESID 59 (A): CB 19.006 19.006 19.877 -0.871 RESID 59 (A): H 7.812 7.812 8.680 -0.868 RESID 60 (A): N 122.703 122.703 124.725 -2.022 RESID 60 (A): HA 4.473 4.473 4.453 0.020 RESID 60 (A): C 176.087 176.087 176.686 -0.599 RESID 60 (A): CA 51.930 51.930 52.422 -0.492 RESID 60 (A): CB 23.146 23.146 20.524 2.622 RESID 60 (A): H 8.356 8.356 8.633 -0.277 RESID 61 (S): N 114.279 114.279 114.135 0.144 RESID 61 (S): HA 4.637 4.637 4.160 0.477 RESID 61 (S): C 171.865 171.865 172.584 -0.719 RESID 61 (S): CA 58.060 58.060 56.747 1.313 RESID 61 (S): CB 66.719 66.719 65.190 1.529 RESID 61 (S): H 7.427 7.427 7.624 -0.197 RESID 62 (F): N 123.075 123.075 120.057 3.018 RESID 62 (F): HA 4.342 4.342 4.495 -0.153 RESID 62 (F): C 174.547 174.547 175.578 -1.031 RESID 62 (F): CA 57.701 57.701 55.979 1.722 RESID 62 (F): CB 41.207 41.207 40.607 0.600 RESID 62 (F): H 8.193 8.193 7.798 0.395 RESID 63 (C): N 126.326 126.326 125.225 1.101 RESID 63 (C): HA 4.297 4.297 4.527 -0.230 RESID 63 (C): C 176.289 176.289 176.295 -0.006 RESID 63 (C): CA 61.098 61.098 59.263 1.835 RESID 63 (C): CB 29.621 29.621 27.912 1.709 RESID 63 (C): H 9.106 9.106 9.030 0.076 RESID 64 (E): N 124.601 124.601 129.532 -4.931 RESID 64 (E): HA 4.887 4.887 4.712 0.175 RESID 64 (E): C 177.682 177.682 176.510 1.172 RESID 64 (E): CA 58.619 58.619 57.361 1.258 RESID 64 (E): CB 30.567 30.567 29.432 1.135 RESID 64 (E): H 8.911 8.911 9.149 -0.238 RESID 65 (M): N 121.669 121.669 115.734 5.935 RESID 65 (M): HA 4.536 4.536 4.712 -0.176 RESID 65 (M): C 173.906 173.906 175.288 -1.382 RESID 65 (M): CA 56.157 56.157 55.689 0.468 RESID 65 (M): CB 33.770 33.770 36.241 -2.471 RESID 65 (M): H 9.972 9.972 7.839 2.133 RESID 66 (C): N 127.827 127.827 114.774 13.053 RESID 66 (C): HA 3.424 3.424 4.889 -1.465 RESID 66 (C): CA 57.581 57.581 56.883 0.698 RESID 66 (C): CB 29.900 29.900 28.268 1.631 RESID 66 (C): H 8.286 8.286 7.797 0.489 RESID 67 (P): HA 4.660 4.660 4.591 0.069 RESID 67 (P): C 176.387 176.387 176.101 0.286 RESID 67 (P): CA 64.462 64.462 63.431 1.031 RESID 67 (P): CB 31.018 31.018 31.263 -0.245 RESID 68 (S): N 122.983 122.983 117.658 5.325 RESID 68 (S): HA 5.148 5.148 4.468 0.680 RESID 68 (S): C 173.421 173.421 173.587 -0.166 RESID 68 (S): CA 59.799 59.799 58.266 1.533 RESID 68 (S): CB 64.047 64.047 63.318 0.729 RESID 68 (S): H 8.864 8.864 7.692 1.172 RESID 69 (S): N 115.147 115.147 120.876 -5.729 RESID 69 (S): HA 4.443 4.443 4.579 -0.136 RESID 69 (S): C 171.436 171.436 172.859 -1.423 RESID 69 (S): CA 56.585 56.585 57.278 -0.693 RESID 69 (S): CB 63.959 63.959 64.816 -0.857 RESID 69 (S): H 7.874 7.874 7.880 -0.006 RESID 70 (F): N 112.477 112.477 116.643 -4.166 RESID 70 (F): HA 6.052 6.052 5.028 1.024 RESID 70 (F): C 176.905 176.905 175.845 1.060 RESID 70 (F): CA 57.026 57.026 56.770 0.256 RESID 70 (F): CB 45.774 45.774 43.396 2.378 RESID 70 (F): H 8.192 8.192 8.502 -0.310 RESID 71 (C): N 121.843 121.843 119.240 2.603 RESID 71 (C): HA 4.806 4.806 5.028 -0.222 RESID 71 (C): C 174.332 174.332 176.047 -1.715 RESID 71 (C): CA 58.618 58.618 56.765 1.853 RESID 71 (C): CB 30.249 30.249 30.253 -0.004 RESID 71 (C): H 9.511 9.511 8.733 0.778 RESID 72 (K): N 118.091 118.091 119.773 -1.682 RESID 72 (K): HA 3.679 3.679 3.838 -0.159 RESID 72 (K): C 177.831 177.831 179.212 -1.381 RESID 72 (K): CA 60.445 60.445 59.998 0.447 RESID 72 (K): CB 32.277 32.277 32.075 0.202 RESID 72 (K): H 8.804 8.804 8.752 0.052 RESID 73 (Q): N 118.381 118.381 117.057 1.324 RESID 73 (Q): HA 4.078 4.078 4.123 -0.045 RESID 73 (Q): C 177.491 177.491 178.087 -0.596 RESID 73 (Q): CA 57.894 57.894 58.164 -0.270 RESID 73 (Q): CB 28.754 28.754 29.213 -0.459 RESID 73 (Q): H 8.139 8.139 7.575 0.564 RESID 74 (H): N 117.140 117.140 116.003 1.137 RESID 74 (H): HA 5.015 5.015 4.567 0.448 RESID 74 (H): C 174.206 174.206 175.665 -1.459 RESID 74 (H): CA 57.692 57.692 56.218 1.474 RESID 74 (H): CB 32.739 32.739 29.931 2.808 RESID 74 (H): H 7.628 7.628 7.428 0.200 RESID 75 (R): N 115.977 115.977 116.657 -0.680 RESID 75 (R): HA 3.699 3.699 4.190 -0.491 RESID 75 (R): C 176.493 176.493 175.845 0.648 RESID 75 (R): CA 57.925 57.925 56.975 0.950 RESID 75 (R): CB 30.179 30.179 30.974 -0.795 RESID 75 (R): H 7.415 7.415 7.554 -0.139 RESID 76 (E): N 123.649 123.649 121.523 2.126 RESID 76 (E): HA 3.955 3.955 4.094 -0.139 RESID 76 (E): C 177.401 177.401 177.211 0.190 RESID 76 (E): CA 58.208 58.208 57.583 0.625 RESID 76 (E): CB 28.668 28.668 29.321 -0.653 RESID 76 (E): H 8.094 8.094 7.296 0.798 RESID 77 (G): N 114.787 114.787 114.301 0.486 RESID 77 (G): C 174.193 174.193 175.074 -0.881 RESID 77 (G): CA 45.502 45.502 46.410 -0.908 RESID 77 (G): H 8.831 8.831 8.990 -0.159 RESID 78 (M): N 115.494 115.494 118.434 -2.940 RESID 78 (M): HA 4.608 4.608 4.425 0.183 RESID 78 (M): C 175.808 175.808 175.449 0.359 RESID 78 (M): CA 53.865 53.865 55.665 -1.800 RESID 78 (M): CB 33.146 33.146 32.935 0.211 RESID 78 (M): H 7.320 7.320 7.473 -0.153 RESID 79 (L): N 116.112 116.112 119.435 -3.323 RESID 79 (L): HA 5.083 5.083 4.715 0.368 RESID 79 (L): C 175.580 175.580 174.497 1.083 RESID 79 (L): CA 52.710 52.710 53.829 -1.119 RESID 79 (L): CB 46.268 46.268 45.435 0.833 RESID 79 (L): H 6.783 6.783 7.648 -0.865 RESID 80 (F): N 121.484 121.484 120.599 0.885 RESID 80 (F): HA 4.773 4.773 4.926 -0.153 RESID 80 (F): C 174.354 174.354 173.612 0.742 RESID 80 (F): CA 56.225 56.225 55.638 0.587 RESID 80 (F): CB 42.377 42.377 41.336 1.041 RESID 80 (F): H 9.296 9.296 8.144 1.152 RESID 81 (I): N 123.854 123.854 120.207 3.647 RESID 81 (I): HA 4.088 4.088 4.400 -0.312 RESID 81 (I): C 176.829 176.829 176.159 0.670 RESID 81 (I): CA 60.636 60.636 59.908 0.728 RESID 81 (I): CB 37.486 37.486 37.399 0.087 RESID 81 (I): H 8.798 8.798 8.438 0.360 RESID 82 (S): N 124.730 124.730 121.899 2.831 RESID 82 (S): HA 4.530 4.530 4.571 -0.041 RESID 82 (S): C 177.460 177.460 175.577 1.883 RESID 82 (S): CA 58.180 58.180 58.597 -0.417 RESID 82 (S): CB 64.054 64.054 64.552 -0.498 RESID 82 (S): H 8.898 8.898 8.811 0.087 RESID 83 (K): N 129.518 129.518 127.108 2.410 RESID 83 (K): HA 4.198 4.198 4.204 -0.006 RESID 83 (K): C 177.173 177.173 177.262 -0.089 RESID 83 (K): CA 57.848 57.848 58.758 -0.909 RESID 83 (K): CB 32.376 32.376 32.541 -0.165 RESID 83 (K): H 9.269 9.269 8.766 0.503 RESID 84 (L): N 120.539 120.539 119.943 0.596 RESID 84 (L): HA 4.284 4.284 4.240 0.044 RESID 84 (L): C 178.443 178.443 178.571 -0.128 RESID 84 (L): CA 56.827 56.827 57.019 -0.192 RESID 84 (L): CB 41.901 41.901 42.562 -0.660 RESID 84 (L): H 8.364 8.364 7.796 0.568 RESID 85 (D): N 114.333 114.333 115.378 -1.045 RESID 85 (D): HA 4.737 4.737 4.782 -0.045 RESID 85 (D): C 177.413 177.413 177.450 -0.037 RESID 85 (D): CA 53.056 53.056 54.711 -1.655 RESID 85 (D): CB 42.065 42.065 42.515 -0.450 RESID 85 (D): H 7.326 7.326 8.315 -0.989 RESID 86 (G): N 108.607 108.607 108.391 0.216 RESID 86 (G): C 174.036 174.036 173.737 0.299 RESID 86 (G): CA 46.037 46.037 45.559 0.478 RESID 86 (G): H 7.901 7.901 7.781 0.120 RESID 87 (R): N 120.598 120.598 119.404 1.194 RESID 87 (R): HA 4.345 4.345 4.579 -0.234 RESID 87 (R): C 175.968 175.968 176.528 -0.560 RESID 87 (R): CA 56.810 56.810 55.212 1.598 RESID 87 (R): CB 31.934 31.934 31.511 0.423 RESID 87 (R): H 7.948 7.948 7.738 0.210 RESID 88 (L): N 126.752 126.752 124.614 2.138 RESID 88 (L): HA 4.576 4.576 4.731 -0.155 RESID 88 (L): C 176.060 176.060 176.255 -0.195 RESID 88 (L): CA 55.558 55.558 55.483 0.075 RESID 88 (L): CB 42.815 42.815 42.023 0.792 RESID 88 (L): H 8.968 8.968 9.159 -0.191 RESID 89 (S): N 118.859 118.859 119.376 -0.517 RESID 89 (S): HA 6.146 6.146 5.112 1.034 RESID 89 (S): C 174.338 174.338 173.335 1.003 RESID 89 (S): CA 56.311 56.311 56.350 -0.039 RESID 89 (S): CB 67.072 67.072 65.752 1.320 RESID 89 (S): H 9.083 9.083 8.914 0.169 RESID 90 (C): N 128.907 128.907 124.572 4.335 RESID 90 (C): HA 5.815 5.815 5.388 0.427 RESID 90 (C): C 176.386 176.386 177.135 -0.749 RESID 90 (C): CA 58.908 58.908 56.071 2.837 RESID 90 (C): CB 29.444 29.444 30.420 -0.976 RESID 90 (C): H 10.389 10.389 8.327 2.062 RESID 91 (T): N 108.692 108.692 113.194 -4.502 RESID 91 (T): HA 4.398 4.398 4.349 0.049 RESID 91 (T): C 175.912 175.912 174.702 1.210 RESID 91 (T): CA 63.576 63.576 63.765 -0.189 RESID 91 (T): CB 69.172 69.172 68.244 0.928 RESID 91 (T): H 8.435 8.435 8.663 -0.228 RESID 92 (E): N 123.418 123.418 119.617 3.801 RESID 92 (E): HA 4.280 4.280 4.402 -0.122 RESID 92 (E): C 175.937 175.937 176.143 -0.206 RESID 92 (E): CA 56.582 56.582 55.850 0.732 RESID 92 (E): CB 28.887 28.887 29.375 -0.488 RESID 92 (E): H 8.626 8.626 7.591 1.035 RESID 93 (H): N 117.178 117.178 118.929 -1.751 RESID 93 (H): HA 4.789 4.789 4.843 -0.054 RESID 93 (H): C 174.016 174.016 174.235 -0.219 RESID 93 (H): CA 54.275 54.275 54.999 -0.724 RESID 93 (H): CB 29.373 29.373 30.527 -1.154 RESID 93 (H): H 7.244 7.244 7.433 -0.189 N HA C CA CB H RESID 3 (M): 2.365 -0.027 -0.162 -1.125 0.519 0.614 RESID 4 (E): 3.004 -0.255 0.167 0.687 1.220 -0.067 RESID 5 (R): -1.801 -0.540 0.599 0.856 -2.214 -0.399 RESID 6 (E): 1.763 -0.060 -1.199 0.557 -0.216 -0.119 RESID 7 (D): -1.852 -0.027 -0.388 0.446 0.776 -0.253 RESID 8 (E): -2.043 -0.345 -0.646 -0.234 -0.071 -0.420 RESID 9 (C): -0.186 -0.581 2.466 -0.260 5.132 -0.272 RESID 10 (F): 3.284 0.552 0.402 -4.869 -1.253 0.652 RESID 11 (S): -0.023 0.055 1.322 1.140 0.003 0.460 RESID 12 (C): 1.313 0.357 1.097 -0.445 1.942 0.720 RESID 13 (G): 5.367 ----- -0.249 0.898 ----- -0.216 RESID 14 (D): 2.476 0.390 1.405 -0.326 -1.511 0.812 RESID 15 (A): 0.878 0.078 0.922 -0.710 -0.963 0.094 RESID 16 (G): -0.203 ----- -0.876 -0.299 ----- 0.221 RESID 17 (Q): 2.404 -0.033 0.339 -0.122 -0.220 0.408 RESID 18 (L): 0.854 -0.410 0.595 0.174 0.727 0.321 RESID 19 (V): -2.318 0.127 0.990 -0.146 -1.252 0.662 RESID 20 (S): -4.745 0.425 -0.064 -0.418 0.536 0.181 RESID 21 (C): -1.381 -0.268 ----- 1.308 3.424 -0.241 RESID 22 (K): -1.047 0.344 1.929 ----- ----- -0.647 RESID 23 (K): 11.111 -0.336 ----- 2.692 -0.393 1.724 RESID 24 (P): ----- -0.182 0.275 0.533 -0.632 ----- RESID 25 (G): 4.327 ----- -0.072 0.466 ----- 0.025 RESID 26 (C): 3.681 0.095 ----- 1.389 5.066 0.387 RESID 27 (P): ----- -0.186 -0.008 0.325 0.610 ----- RESID 28 (K): 1.518 -0.276 1.238 -0.947 -0.919 1.013 RESID 29 (V): -5.604 0.863 1.234 -1.378 -0.207 0.268 RESID 30 (Y): -5.664 1.097 2.772 1.072 2.703 0.317 RESID 31 (H): 2.095 -0.379 1.145 2.744 0.010 0.944 RESID 32 (A): 3.011 -0.056 2.162 0.521 -1.653 1.394 RESID 33 (D): -4.078 0.201 0.589 -1.321 -0.385 0.216 RESID 34 (C): 3.458 -0.277 -0.412 4.221 2.288 -1.111 RESID 35 (L): -1.725 0.008 -0.076 -0.602 1.090 -0.579 RESID 36 (N): 0.055 0.020 0.007 0.112 0.223 -0.015 RESID 37 (L): 0.069 0.057 1.232 -0.089 3.449 -0.469 RESID 38 (T): -1.998 0.066 -0.911 -1.443 -0.016 0.684 RESID 39 (K): -0.997 -0.026 0.215 -0.405 0.435 -0.413 RESID 40 (R): -0.837 -0.384 ----- 0.512 -0.563 0.033 RESID 41 (P): ----- -0.425 0.627 0.327 0.024 ----- RESID 42 (A): 1.605 -0.096 0.508 0.241 -0.420 0.256 RESID 43 (G): -2.893 ----- 0.254 0.650 ----- 0.083 RESID 44 (K): -0.576 -0.119 ----- 0.042 -1.407 0.097 RESID 45 (W): -3.887 -0.525 ----- 2.408 -1.878 -1.264 RESID 46 (E): -2.625 0.242 ----- -0.656 ----- -0.542 RESID 47 (C): 8.085 0.841 ----- ----- ----- 1.688 RESID 48 (P): ----- 0.465 0.242 -0.118 0.013 ----- RESID 49 (W): 4.411 0.757 3.655 -1.565 3.120 0.656 RESID 50 (H): -1.914 -0.242 0.228 0.603 -2.100 -0.301 RESID 51 (Q): -0.154 -0.439 -2.274 0.697 -0.260 -0.427 RESID 52 (C): -3.225 -0.426 1.655 -1.010 3.980 0.175 RESID 53 (D): 5.428 -0.213 0.274 0.810 0.299 0.265 RESID 54 (V): 0.180 -0.091 0.306 0.446 0.619 0.773 RESID 55 (C): 2.072 0.091 0.716 1.089 4.143 -0.381 RESID 56 (G): 3.373 ----- -0.616 0.601 ----- -0.166 RESID 57 (K): 2.297 0.023 -0.538 1.401 -0.679 0.918 RESID 58 (E): 1.004 -0.196 0.470 0.683 -0.075 -0.071 RESID 59 (A): -1.909 -1.005 -0.469 0.546 -0.871 -0.868 RESID 60 (A): -2.022 0.020 -0.599 -0.492 2.622 -0.277 RESID 61 (S): 0.144 0.477 -0.719 1.313 1.529 -0.197 RESID 62 (F): 3.018 -0.153 -1.031 1.722 0.600 0.395 RESID 63 (C): 1.101 -0.230 -0.006 1.835 1.709 0.076 RESID 64 (E): -4.931 0.175 1.172 1.258 1.135 -0.238 RESID 65 (M): 5.935 -0.176 -1.382 0.468 -2.471 2.133 RESID 66 (C): 13.053 -1.465 ----- 0.698 1.631 0.489 RESID 67 (P): ----- 0.069 0.286 1.031 -0.245 ----- RESID 68 (S): 5.325 0.680 -0.166 1.533 0.729 1.172 RESID 69 (S): -5.729 -0.136 -1.423 -0.693 -0.857 -0.006 RESID 70 (F): -4.166 1.024 1.060 0.256 2.378 -0.310 RESID 71 (C): 2.603 -0.222 -1.715 1.853 -0.004 0.778 RESID 72 (K): -1.682 -0.159 -1.381 0.447 0.202 0.052 RESID 73 (Q): 1.324 -0.045 -0.596 -0.270 -0.459 0.564 RESID 74 (H): 1.137 0.448 -1.459 1.474 2.808 0.200 RESID 75 (R): -0.680 -0.491 0.648 0.950 -0.795 -0.139 RESID 76 (E): 2.126 -0.139 0.190 0.625 -0.653 0.798 RESID 77 (G): 0.486 ----- -0.881 -0.908 ----- -0.159 RESID 78 (M): -2.940 0.183 0.359 -1.800 0.211 -0.153 RESID 79 (L): -3.323 0.368 1.083 -1.119 0.833 -0.865 RESID 80 (F): 0.885 -0.153 0.742 0.587 1.041 1.152 RESID 81 (I): 3.647 -0.312 0.670 0.728 0.087 0.360 RESID 82 (S): 2.831 -0.041 1.883 -0.417 -0.498 0.087 RESID 83 (K): 2.410 -0.006 -0.089 -0.909 -0.165 0.503 RESID 84 (L): 0.596 0.044 -0.128 -0.192 -0.660 0.568 RESID 85 (D): -1.045 -0.045 -0.037 -1.655 -0.450 -0.989 RESID 86 (G): 0.216 ----- 0.299 0.478 ----- 0.120 RESID 87 (R): 1.194 -0.234 -0.560 1.598 0.423 0.210 RESID 88 (L): 2.138 -0.155 -0.195 0.075 0.792 -0.191 RESID 89 (S): -0.517 1.034 1.003 -0.039 1.320 0.169 RESID 90 (C): 4.335 0.427 -0.749 2.837 -0.976 2.062 RESID 91 (T): -4.502 0.049 1.210 -0.189 0.928 -0.228 RESID 92 (E): 3.801 -0.122 -0.206 0.732 -0.488 1.035 RESID 93 (H): -1.751 -0.054 -0.219 -0.724 -1.154 -0.189 DATA CS_STAT_INFO N RMS: 3.450 ppm Count: 87 Average Difference: -0.642 +/- 3.409 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 99 Average Difference: -0.037 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 83 Average Difference: -0.223 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 90 Average Difference: -0.272 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.619 ppm Count: 82 Average Difference: -0.403 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 87 Average Difference: -0.196 +/- 0.646 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 124.407 0.096 RESID 2 (A): HA 4.337 4.337 4.694 -0.356 RESID 2 (A): C 177.688 177.688 177.423 0.265 RESID 2 (A): CA 52.598 52.598 52.170 0.428 RESID 2 (A): CB 19.375 19.375 19.086 0.289 RESID 2 (A): H 8.639 8.639 8.186 0.453 RESID 3 (M): N 120.183 120.183 120.338 -0.155 RESID 3 (M): HA 4.402 4.402 4.486 -0.084 RESID 3 (M): C 176.072 176.072 175.790 0.282 RESID 3 (M): CA 55.636 55.636 54.669 0.968 RESID 3 (M): CB 32.936 32.936 30.130 2.806 RESID 3 (M): H 8.483 8.483 8.220 0.264 RESID 4 (E): N 123.573 123.573 123.127 0.446 RESID 4 (E): HA 4.255 4.255 4.348 -0.093 RESID 4 (E): C 175.719 175.719 175.777 -0.058 RESID 4 (E): CA 56.516 56.516 56.385 0.131 RESID 4 (E): CB 30.209 30.209 30.852 -0.643 RESID 4 (E): H 8.417 8.417 8.383 0.034 RESID 5 (R): N 121.879 121.879 118.560 3.319 RESID 5 (R): HA 4.327 4.327 4.509 -0.182 RESID 5 (R): C 175.991 175.991 175.287 0.704 RESID 5 (R): CA 55.879 55.879 54.955 0.925 RESID 5 (R): CB 31.336 31.336 30.911 0.425 RESID 5 (R): H 8.099 8.099 7.936 0.163 RESID 6 (E): N 124.508 124.508 125.044 -0.536 RESID 6 (E): HA 4.245 4.245 4.174 0.071 RESID 6 (E): C 174.941 174.941 176.123 -1.182 RESID 6 (E): CA 56.775 56.775 56.187 0.589 RESID 6 (E): CB 30.421 30.421 30.608 -0.187 RESID 6 (E): H 8.560 8.560 7.902 0.658 RESID 7 (D): N 117.067 117.067 120.250 -3.183 RESID 7 (D): HA 4.520 4.520 4.703 -0.183 RESID 7 (D): C 174.744 174.744 174.191 0.553 RESID 7 (D): CA 53.697 53.697 54.018 -0.321 RESID 7 (D): CB 42.222 42.222 40.788 1.434 RESID 7 (D): H 8.237 8.237 8.537 -0.300 RESID 8 (E): N 116.268 116.268 118.677 -2.409 RESID 8 (E): HA 4.083 4.083 4.320 -0.237 RESID 8 (E): C 173.257 173.257 174.032 -0.775 RESID 8 (E): CA 54.382 54.382 55.522 -1.139 RESID 8 (E): CB 32.438 32.438 32.611 -0.173 RESID 8 (E): H 7.005 7.005 7.422 -0.417 RESID 9 (C): N 124.211 124.211 125.192 -0.981 RESID 9 (C): HA 4.157 4.157 4.771 -0.614 RESID 9 (C): C 178.384 178.384 175.937 2.447 RESID 9 (C): CA 57.640 57.640 57.908 -0.268 RESID 9 (C): CB 31.396 31.396 26.419 4.977 RESID 9 (C): H 8.220 8.220 8.707 -0.487 RESID 10 (F): N 131.759 131.759 128.423 3.336 RESID 10 (F): HA 4.695 4.695 4.242 0.453 RESID 10 (F): C 176.194 176.194 175.585 0.609 RESID 10 (F): CA 55.935 55.935 60.725 -4.790 RESID 10 (F): CB 38.279 38.279 39.642 -1.363 RESID 10 (F): H 8.765 8.765 8.113 0.652 RESID 11 (S): N 114.027 114.027 114.273 -0.246 RESID 11 (S): HA 4.331 4.331 4.198 0.133 RESID 11 (S): C 175.836 175.836 174.536 1.300 RESID 11 (S): CA 61.956 61.956 60.432 1.524 RESID 11 (S): CB 63.774 63.774 63.786 -0.012 RESID 11 (S): H 8.686 8.686 8.272 0.414 RESID 12 (C): N 118.224 118.224 117.232 0.992 RESID 12 (C): HA 5.121 5.121 4.789 0.332 RESID 12 (C): C 176.817 176.817 175.952 0.865 RESID 12 (C): CA 58.693 58.693 59.178 -0.485 RESID 12 (C): CB 32.837 32.837 30.299 2.538 RESID 12 (C): H 8.195 8.195 7.724 0.471 RESID 13 (G): N 114.509 114.509 109.203 5.306 RESID 13 (G): C 173.093 173.093 173.523 -0.430 RESID 13 (G): CA 46.346 46.346 45.396 0.950 RESID 13 (G): H 8.385 8.385 8.505 -0.120 RESID 14 (D): N 122.123 122.123 120.646 1.477 RESID 14 (D): HA 5.294 5.294 4.833 0.461 RESID 14 (D): C 176.111 176.111 174.818 1.293 RESID 14 (D): CA 53.304 53.304 53.939 -0.635 RESID 14 (D): CB 43.175 43.175 42.954 0.221 RESID 14 (D): H 8.512 8.512 7.927 0.585 RESID 15 (A): N 123.765 123.765 122.636 1.129 RESID 15 (A): HA 4.679 4.679 4.671 0.008 RESID 15 (A): C 177.375 177.375 176.647 0.728 RESID 15 (A): CA 51.216 51.216 51.549 -0.333 RESID 15 (A): CB 19.842 19.842 20.950 -1.108 RESID 15 (A): H 8.538 8.538 8.347 0.191 RESID 16 (G): N 108.898 108.898 110.660 -1.762 RESID 16 (G): C 172.132 172.132 173.662 -1.530 RESID 16 (G): CA 45.320 45.320 46.063 -0.743 RESID 16 (G): H 8.304 8.304 8.109 0.195 RESID 17 (Q): N 125.473 125.473 124.164 1.309 RESID 17 (Q): HA 4.359 4.359 4.484 -0.125 RESID 17 (Q): C 175.263 175.263 174.890 0.373 RESID 17 (Q): CA 55.779 55.779 55.187 0.592 RESID 17 (Q): CB 27.927 27.927 28.130 -0.203 RESID 17 (Q): H 8.887 8.887 8.510 0.377 RESID 18 (L): N 127.246 127.246 125.815 1.431 RESID 18 (L): HA 4.714 4.714 5.052 -0.338 RESID 18 (L): C 177.078 177.078 176.211 0.867 RESID 18 (L): CA 53.755 53.755 53.525 0.230 RESID 18 (L): CB 44.191 44.191 43.656 0.535 RESID 18 (L): H 8.322 8.322 8.011 0.311 RESID 19 (V): N 121.280 121.280 123.398 -2.118 RESID 19 (V): HA 4.547 4.547 4.377 0.170 RESID 19 (V): C 175.238 175.238 174.250 0.988 RESID 19 (V): CA 59.975 59.975 59.926 0.049 RESID 19 (V): CB 33.809 33.809 34.283 -0.474 RESID 19 (V): H 9.789 9.789 9.116 0.673 RESID 20 (S): N 118.562 118.562 122.836 -4.274 RESID 20 (S): HA 5.062 5.062 4.624 0.438 RESID 20 (S): C 174.439 174.439 174.143 0.296 RESID 20 (S): CA 57.132 57.132 57.333 -0.201 RESID 20 (S): CB 64.811 64.811 64.278 0.533 RESID 20 (S): H 8.638 8.638 8.415 0.223 RESID 21 (C): N 125.432 125.432 125.260 0.172 RESID 21 (C): HA 4.311 4.311 4.526 -0.215 RESID 21 (C): CA 61.656 61.656 59.294 2.362 RESID 21 (C): CB 31.029 31.029 28.017 3.012 RESID 21 (C): H 8.132 8.132 8.508 -0.376 RESID 22 (K): N 125.587 125.587 126.588 -1.001 RESID 22 (K): HA 4.648 4.648 4.377 0.271 RESID 22 (K): C 177.460 177.460 176.167 1.293 RESID 22 (K): H 8.294 8.294 9.126 -0.832 RESID 23 (K): N 130.703 130.703 121.093 9.610 RESID 23 (K): HA 4.385 4.385 4.766 -0.381 RESID 23 (K): CA 55.222 55.222 52.542 2.680 RESID 23 (K): CB 33.949 33.949 33.906 0.043 RESID 23 (K): H 9.496 9.496 7.564 1.932 RESID 24 (P): HA 4.198 4.198 4.209 -0.011 RESID 24 (P): C 177.835 177.835 177.307 0.528 RESID 24 (P): CA 64.454 64.454 63.746 0.708 RESID 24 (P): CB 31.420 31.420 31.482 -0.062 RESID 25 (G): N 114.246 114.246 111.522 2.724 RESID 25 (G): C 173.630 173.630 174.121 -0.491 RESID 25 (G): CA 45.200 45.200 44.864 0.336 RESID 25 (G): H 8.823 8.823 9.371 -0.548 RESID 26 (C): N 126.002 126.002 121.027 4.975 RESID 26 (C): HA 5.014 5.014 4.919 0.095 RESID 26 (C): CA 56.747 56.747 55.646 1.101 RESID 26 (C): CB 32.711 32.711 27.891 4.820 RESID 26 (C): H 8.076 8.076 7.677 0.399 RESID 27 (P): HA 4.802 4.802 4.978 -0.176 RESID 27 (P): C 175.970 175.970 176.119 -0.149 RESID 27 (P): CA 63.334 63.334 62.722 0.612 RESID 27 (P): CB 32.920 32.920 32.032 0.888 RESID 28 (K): N 121.413 121.413 120.512 0.901 RESID 28 (K): HA 3.889 3.889 4.165 -0.276 RESID 28 (K): C 175.961 175.961 174.812 1.149 RESID 28 (K): CA 55.327 55.327 55.948 -0.621 RESID 28 (K): CB 32.132 32.132 33.044 -0.912 RESID 28 (K): H 8.353 8.353 7.348 1.005 RESID 29 (V): N 115.183 115.183 121.939 -6.756 RESID 29 (V): HA 5.286 5.286 4.325 0.961 RESID 29 (V): C 174.480 174.480 173.234 1.246 RESID 29 (V): CA 58.616 58.616 60.217 -1.601 RESID 29 (V): CB 35.526 35.526 34.890 0.636 RESID 29 (V): H 8.346 8.346 7.684 0.662 RESID 30 (Y): N 114.639 114.639 121.497 -6.858 RESID 30 (Y): HA 5.821 5.821 4.744 1.077 RESID 30 (Y): C 177.221 177.221 174.578 2.643 RESID 30 (Y): CA 56.989 56.989 56.016 0.973 RESID 30 (Y): CB 45.110 45.110 42.293 2.817 RESID 30 (Y): H 8.792 8.792 8.408 0.384 RESID 31 (H): N 121.470 121.470 119.192 2.278 RESID 31 (H): HA 4.890 4.890 5.159 -0.269 RESID 31 (H): C 177.595 177.595 176.325 1.270 RESID 31 (H): CA 58.141 58.141 55.714 2.427 RESID 31 (H): CB 30.737 30.737 30.718 0.019 RESID 31 (H): H 9.164 9.164 8.270 0.894 RESID 32 (A): N 129.786 129.786 126.577 3.209 RESID 32 (A): HA 3.829 3.829 3.931 -0.102 RESID 32 (A): C 180.494 180.494 178.458 2.036 RESID 32 (A): CA 56.044 56.044 55.690 0.354 RESID 32 (A): CB 17.179 17.179 18.657 -1.478 RESID 32 (A): H 9.768 9.768 8.510 1.258 RESID 33 (D): N 114.332 114.332 119.029 -4.697 RESID 33 (D): HA 4.521 4.521 4.391 0.130 RESID 33 (D): C 179.006 179.006 178.189 0.817 RESID 33 (D): CA 56.541 56.541 57.434 -0.893 RESID 33 (D): CB 40.316 40.316 40.567 -0.251 RESID 33 (D): H 8.832 8.832 8.618 0.214 RESID 34 (C): N 119.035 119.035 115.376 3.659 RESID 34 (C): HA 4.224 4.224 4.576 -0.352 RESID 34 (C): C 175.978 175.978 176.393 -0.415 RESID 34 (C): CA 63.491 63.491 59.006 4.485 RESID 34 (C): CB 28.925 28.925 26.691 2.235 RESID 34 (C): H 7.364 7.364 8.475 -1.111 RESID 35 (L): N 118.363 118.363 119.658 -1.295 RESID 35 (L): HA 4.404 4.404 4.454 -0.050 RESID 35 (L): C 176.327 176.327 176.421 -0.094 RESID 35 (L): CA 53.966 53.966 54.332 -0.366 RESID 35 (L): CB 42.982 42.982 42.195 0.787 RESID 35 (L): H 7.135 7.135 7.560 -0.425 RESID 36 (N): N 116.501 116.501 116.919 -0.418 RESID 36 (N): HA 4.461 4.461 4.450 0.011 RESID 36 (N): C 175.075 175.075 175.045 0.030 RESID 36 (N): CA 54.055 54.055 54.117 -0.062 RESID 36 (N): CB 37.552 37.552 37.574 -0.022 RESID 36 (N): H 7.974 7.974 7.878 0.096 RESID 37 (L): N 119.139 119.139 120.240 -1.101 RESID 37 (L): HA 4.472 4.472 4.456 0.016 RESID 37 (L): C 178.114 178.114 176.888 1.226 RESID 37 (L): CA 54.421 54.421 54.507 -0.086 RESID 37 (L): CB 42.937 42.937 39.767 3.170 RESID 37 (L): H 7.953 7.953 8.539 -0.586 RESID 38 (T): N 113.698 113.698 116.156 -2.458 RESID 38 (T): HA 4.224 4.224 4.143 0.082 RESID 38 (T): C 174.325 174.325 174.958 -0.633 RESID 38 (T): CA 62.608 62.608 64.466 -1.857 RESID 38 (T): CB 69.163 69.163 69.126 0.037 RESID 38 (T): H 8.465 8.465 7.801 0.664 RESID 39 (K): N 120.070 120.070 122.123 -2.053 RESID 39 (K): HA 4.383 4.383 4.400 -0.017 RESID 39 (K): C 175.570 175.570 175.380 0.190 RESID 39 (K): CA 54.864 54.864 55.983 -1.119 RESID 39 (K): CB 34.079 34.079 33.470 0.609 RESID 39 (K): H 7.595 7.595 8.071 -0.476 RESID 40 (R): N 123.383 123.383 124.209 -0.826 RESID 40 (R): HA 4.163 4.163 4.465 -0.302 RESID 40 (R): CA 54.474 54.474 54.000 0.474 RESID 40 (R): CB 29.745 29.745 29.584 0.161 RESID 40 (R): H 8.372 8.372 8.354 0.018 RESID 41 (P): HA 4.081 4.081 4.444 -0.363 RESID 41 (P): C 176.215 176.215 175.942 0.273 RESID 41 (P): CA 63.151 63.151 62.876 0.275 RESID 41 (P): CB 32.154 32.154 32.213 -0.059 RESID 42 (A): N 126.233 126.233 125.090 1.143 RESID 42 (A): HA 4.447 4.447 4.514 -0.067 RESID 42 (A): C 177.947 177.947 177.394 0.553 RESID 42 (A): CA 51.741 51.741 51.391 0.350 RESID 42 (A): CB 20.295 20.295 20.373 -0.078 RESID 42 (A): H 8.368 8.368 8.195 0.173 RESID 43 (G): N 108.071 108.071 111.870 -3.799 RESID 43 (G): C 174.630 174.630 173.779 0.851 RESID 43 (G): CA 45.871 45.871 44.973 0.898 RESID 43 (G): H 8.499 8.499 8.472 0.027 RESID 44 (K): N 123.859 123.859 125.375 -1.516 RESID 44 (K): HA 4.325 4.325 4.433 -0.108 RESID 44 (K): CA 56.012 56.012 55.970 0.042 RESID 44 (K): CB 31.307 31.307 32.795 -1.488 RESID 44 (K): H 8.485 8.485 8.445 0.040 RESID 45 (W): N 124.364 124.364 128.979 -4.615 RESID 45 (W): HA 4.317 4.317 4.881 -0.564 RESID 45 (W): CA 58.972 58.972 56.579 2.393 RESID 45 (W): CB 29.468 29.468 31.558 -2.090 RESID 45 (W): H 7.419 7.419 8.525 -1.106 RESID 46 (E): N 124.890 124.890 127.314 -2.424 RESID 46 (E): HA 4.623 4.623 4.402 0.221 RESID 46 (E): CA 53.864 53.864 54.480 -0.616 RESID 46 (E): H 7.623 7.623 8.147 -0.524 RESID 47 (C): N 130.384 130.384 122.089 8.295 RESID 47 (C): HA 4.623 4.623 3.761 0.862 RESID 47 (C): H 9.574 9.574 7.917 1.657 RESID 48 (P): HA 4.704 4.704 4.203 0.501 RESID 48 (P): C 177.973 177.973 177.741 0.232 RESID 48 (P): CA 64.380 64.380 64.560 -0.180 RESID 48 (P): CB 31.545 31.545 31.528 0.017 RESID 49 (W): N 124.314 124.314 119.348 4.966 RESID 49 (W): HA 5.248 5.248 4.605 0.643 RESID 49 (W): C 179.054 179.054 175.395 3.659 RESID 49 (W): CA 56.304 56.304 57.750 -1.446 RESID 49 (W): CB 31.375 31.375 28.219 3.156 RESID 49 (W): H 8.504 8.504 7.921 0.583 RESID 50 (H): N 110.531 110.531 113.274 -2.743 RESID 50 (H): HA 4.479 4.479 4.758 -0.279 RESID 50 (H): C 175.070 175.070 174.777 0.293 RESID 50 (H): CA 56.068 56.068 54.863 1.205 RESID 50 (H): CB 28.267 28.267 30.416 -2.149 RESID 50 (H): H 7.178 7.178 7.651 -0.473 RESID 51 (Q): N 118.176 118.176 118.561 -0.385 RESID 51 (Q): HA 4.638 4.638 5.079 -0.441 RESID 51 (Q): C 172.785 172.785 174.795 -2.010 RESID 51 (Q): CA 54.266 54.266 53.649 0.617 RESID 51 (Q): CB 30.779 30.779 31.289 -0.510 RESID 51 (Q): H 7.243 7.243 7.739 -0.496 RESID 52 (C): N 123.532 123.532 126.277 -2.745 RESID 52 (C): HA 4.049 4.049 4.567 -0.518 RESID 52 (C): C 177.807 177.807 176.232 1.575 RESID 52 (C): CA 58.257 58.257 59.184 -0.927 RESID 52 (C): CB 31.165 31.165 27.358 3.807 RESID 52 (C): H 9.344 9.344 9.182 0.162 RESID 53 (D): N 134.328 134.328 128.946 5.382 RESID 53 (D): HA 4.190 4.190 4.412 -0.222 RESID 53 (D): C 176.732 176.732 176.497 0.235 RESID 53 (D): CA 57.384 57.384 56.786 0.598 RESID 53 (D): CB 41.122 41.122 40.983 0.139 RESID 53 (D): H 9.185 9.185 8.907 0.278 RESID 54 (V): N 119.653 119.653 119.696 -0.043 RESID 54 (V): HA 3.877 3.877 4.004 -0.127 RESID 54 (V): C 177.243 177.243 176.812 0.431 RESID 54 (V): CA 65.092 65.092 64.790 0.302 RESID 54 (V): CB 33.012 33.012 32.431 0.581 RESID 54 (V): H 8.796 8.796 8.020 0.776 RESID 55 (C): N 115.992 115.992 115.451 0.541 RESID 55 (C): HA 5.112 5.112 4.976 0.136 RESID 55 (C): C 176.818 176.818 176.236 0.582 RESID 55 (C): CA 58.337 58.337 58.028 0.309 RESID 55 (C): CB 34.324 34.324 29.802 4.522 RESID 55 (C): H 7.604 7.604 8.146 -0.542 RESID 56 (G): N 114.227 114.227 111.095 3.132 RESID 56 (G): C 173.824 173.824 173.919 -0.095 RESID 56 (G): CA 46.409 46.409 45.742 0.667 RESID 56 (G): H 8.548 8.548 8.825 -0.277 RESID 57 (K): N 122.126 122.126 119.802 2.324 RESID 57 (K): HA 4.412 4.412 4.445 -0.033 RESID 57 (K): C 175.055 175.055 175.772 -0.717 RESID 57 (K): CA 56.717 56.717 55.378 1.339 RESID 57 (K): CB 33.143 33.143 33.876 -0.733 RESID 57 (K): H 8.314 8.314 7.451 0.863 RESID 58 (E): N 120.782 120.782 119.990 0.792 RESID 58 (E): HA 4.153 4.153 4.239 -0.086 RESID 58 (E): C 176.662 176.662 175.988 0.674 RESID 58 (E): CA 57.913 57.913 57.263 0.650 RESID 58 (E): CB 29.825 29.825 30.176 -0.351 RESID 58 (E): H 8.502 8.502 8.585 -0.083 RESID 59 (A): N 127.052 127.052 128.124 -1.072 RESID 59 (A): HA 3.402 3.402 4.487 -1.085 RESID 59 (A): C 175.529 175.529 175.918 -0.389 RESID 59 (A): CA 52.238 52.238 51.474 0.763 RESID 59 (A): CB 19.006 19.006 20.105 -1.099 RESID 59 (A): H 7.812 7.812 8.374 -0.562 RESID 60 (A): N 122.703 122.703 124.445 -1.742 RESID 60 (A): HA 4.473 4.473 4.487 -0.014 RESID 60 (A): C 176.087 176.087 176.742 -0.655 RESID 60 (A): CA 51.930 51.930 52.377 -0.447 RESID 60 (A): CB 23.146 23.146 20.536 2.610 RESID 60 (A): H 8.356 8.356 8.601 -0.245 RESID 61 (S): N 114.279 114.279 114.363 -0.084 RESID 61 (S): HA 4.637 4.637 4.162 0.475 RESID 61 (S): C 171.865 171.865 172.606 -0.741 RESID 61 (S): CA 58.060 58.060 56.700 1.360 RESID 61 (S): CB 66.719 66.719 65.129 1.590 RESID 61 (S): H 7.427 7.427 7.712 -0.285 RESID 62 (F): N 123.075 123.075 119.726 3.349 RESID 62 (F): HA 4.342 4.342 4.458 -0.116 RESID 62 (F): C 174.547 174.547 175.501 -0.954 RESID 62 (F): CA 57.701 57.701 55.995 1.706 RESID 62 (F): CB 41.207 41.207 40.989 0.218 RESID 62 (F): H 8.193 8.193 7.786 0.407 RESID 63 (C): N 126.326 126.326 125.232 1.094 RESID 63 (C): HA 4.297 4.297 4.586 -0.289 RESID 63 (C): C 176.289 176.289 176.364 -0.075 RESID 63 (C): CA 61.098 61.098 58.764 2.334 RESID 63 (C): CB 29.621 29.621 27.795 1.826 RESID 63 (C): H 9.106 9.106 8.794 0.312 RESID 64 (E): N 124.601 124.601 129.408 -4.807 RESID 64 (E): HA 4.887 4.887 4.683 0.204 RESID 64 (E): C 177.682 177.682 176.803 0.879 RESID 64 (E): CA 58.619 58.619 57.294 1.325 RESID 64 (E): CB 30.567 30.567 29.770 0.797 RESID 64 (E): H 8.911 8.911 9.081 -0.170 RESID 65 (M): N 121.669 121.669 116.425 5.244 RESID 65 (M): HA 4.536 4.536 4.823 -0.287 RESID 65 (M): C 173.906 173.906 175.445 -1.539 RESID 65 (M): CA 56.157 56.157 55.584 0.573 RESID 65 (M): CB 33.770 33.770 35.730 -1.960 RESID 65 (M): H 9.972 9.972 7.835 2.137 RESID 66 (C): N 127.827 127.827 114.427 13.400 RESID 66 (C): HA 3.424 3.424 4.936 -1.512 RESID 66 (C): CA 57.581 57.581 57.094 0.487 RESID 66 (C): CB 29.900 29.900 28.180 1.720 RESID 66 (C): H 8.286 8.286 7.789 0.497 RESID 67 (P): HA 4.660 4.660 4.377 0.283 RESID 67 (P): C 176.387 176.387 176.026 0.361 RESID 67 (P): CA 64.462 64.462 63.374 1.088 RESID 67 (P): CB 31.018 31.018 31.235 -0.218 RESID 68 (S): N 122.983 122.983 117.149 5.834 RESID 68 (S): HA 5.148 5.148 4.389 0.759 RESID 68 (S): C 173.421 173.421 173.229 0.192 RESID 68 (S): CA 59.799 59.799 58.417 1.382 RESID 68 (S): CB 64.047 64.047 63.581 0.466 RESID 68 (S): H 8.864 8.864 7.738 1.126 RESID 69 (S): N 115.147 115.147 120.520 -5.373 RESID 69 (S): HA 4.443 4.443 4.774 -0.331 RESID 69 (S): C 171.436 171.436 172.616 -1.180 RESID 69 (S): CA 56.585 56.585 56.583 0.002 RESID 69 (S): CB 63.959 63.959 65.624 -1.665 RESID 69 (S): H 7.874 7.874 8.003 -0.129 RESID 70 (F): N 112.477 112.477 116.834 -4.357 RESID 70 (F): HA 6.052 6.052 5.034 1.018 RESID 70 (F): C 176.905 176.905 175.885 1.020 RESID 70 (F): CA 57.026 57.026 56.816 0.211 RESID 70 (F): CB 45.774 45.774 43.582 2.192 RESID 70 (F): H 8.192 8.192 8.514 -0.322 RESID 71 (C): N 121.843 121.843 119.652 2.191 RESID 71 (C): HA 4.806 4.806 4.912 -0.106 RESID 71 (C): C 174.332 174.332 175.929 -1.597 RESID 71 (C): CA 58.618 58.618 56.912 1.706 RESID 71 (C): CB 30.249 30.249 30.169 0.080 RESID 71 (C): H 9.511 9.511 8.739 0.772 RESID 72 (K): N 118.091 118.091 118.975 -0.884 RESID 72 (K): HA 3.679 3.679 3.870 -0.191 RESID 72 (K): C 177.831 177.831 178.992 -1.161 RESID 72 (K): CA 60.445 60.445 59.803 0.642 RESID 72 (K): CB 32.277 32.277 32.087 0.190 RESID 72 (K): H 8.804 8.804 8.616 0.188 RESID 73 (Q): N 118.381 118.381 117.110 1.271 RESID 73 (Q): HA 4.078 4.078 4.074 0.004 RESID 73 (Q): C 177.491 177.491 178.505 -1.014 RESID 73 (Q): CA 57.894 57.894 57.980 -0.086 RESID 73 (Q): CB 28.754 28.754 28.615 0.139 RESID 73 (Q): H 8.139 8.139 7.858 0.281 RESID 74 (H): N 117.140 117.140 115.615 1.525 RESID 74 (H): HA 5.015 5.015 4.541 0.474 RESID 74 (H): C 174.206 174.206 175.477 -1.271 RESID 74 (H): CA 57.692 57.692 56.208 1.484 RESID 74 (H): CB 32.739 32.739 29.941 2.798 RESID 74 (H): H 7.628 7.628 7.448 0.180 RESID 75 (R): N 115.977 115.977 116.736 -0.759 RESID 75 (R): HA 3.699 3.699 4.240 -0.541 RESID 75 (R): C 176.493 176.493 175.970 0.523 RESID 75 (R): CA 57.925 57.925 56.926 0.999 RESID 75 (R): CB 30.179 30.179 31.068 -0.889 RESID 75 (R): H 7.415 7.415 7.627 -0.212 RESID 76 (E): N 123.649 123.649 121.155 2.494 RESID 76 (E): HA 3.955 3.955 4.165 -0.210 RESID 76 (E): C 177.401 177.401 177.473 -0.072 RESID 76 (E): CA 58.208 58.208 57.079 1.129 RESID 76 (E): CB 28.668 28.668 28.695 -0.027 RESID 76 (E): H 8.094 8.094 7.393 0.701 RESID 77 (G): N 114.787 114.787 113.730 1.057 RESID 77 (G): C 174.193 174.193 175.433 -1.240 RESID 77 (G): CA 45.502 45.502 46.343 -0.841 RESID 77 (G): H 8.831 8.831 9.017 -0.186 RESID 78 (M): N 115.494 115.494 118.266 -2.772 RESID 78 (M): HA 4.608 4.608 4.599 0.009 RESID 78 (M): C 175.808 175.808 175.214 0.594 RESID 78 (M): CA 53.865 53.865 54.946 -1.081 RESID 78 (M): CB 33.146 33.146 33.690 -0.544 RESID 78 (M): H 7.320 7.320 7.450 -0.130 RESID 79 (L): N 116.112 116.112 120.167 -4.055 RESID 79 (L): HA 5.083 5.083 4.777 0.306 RESID 79 (L): C 175.580 175.580 174.694 0.886 RESID 79 (L): CA 52.710 52.710 53.859 -1.149 RESID 79 (L): CB 46.268 46.268 45.017 1.251 RESID 79 (L): H 6.783 6.783 7.873 -1.090 RESID 80 (F): N 121.484 121.484 121.146 0.338 RESID 80 (F): HA 4.773 4.773 4.925 -0.152 RESID 80 (F): C 174.354 174.354 173.630 0.724 RESID 80 (F): CA 56.225 56.225 55.600 0.625 RESID 80 (F): CB 42.377 42.377 41.298 1.079 RESID 80 (F): H 9.296 9.296 8.419 0.877 RESID 81 (I): N 123.854 123.854 121.076 2.778 RESID 81 (I): HA 4.088 4.088 4.495 -0.407 RESID 81 (I): C 176.829 176.829 176.310 0.519 RESID 81 (I): CA 60.636 60.636 60.752 -0.116 RESID 81 (I): CB 37.486 37.486 37.248 0.238 RESID 81 (I): H 8.798 8.798 8.485 0.313 RESID 82 (S): N 124.730 124.730 122.644 2.086 RESID 82 (S): HA 4.530 4.530 4.685 -0.155 RESID 82 (S): C 177.460 177.460 175.227 2.233 RESID 82 (S): CA 58.180 58.180 57.962 0.218 RESID 82 (S): CB 64.054 64.054 64.168 -0.115 RESID 82 (S): H 8.898 8.898 9.149 -0.251 RESID 83 (K): N 129.518 129.518 128.261 1.257 RESID 83 (K): HA 4.198 4.198 4.230 -0.032 RESID 83 (K): C 177.173 177.173 176.934 0.239 RESID 83 (K): CA 57.848 57.848 58.414 -0.566 RESID 83 (K): CB 32.376 32.376 32.224 0.152 RESID 83 (K): H 9.269 9.269 8.924 0.345 RESID 84 (L): N 120.539 120.539 119.556 0.983 RESID 84 (L): HA 4.284 4.284 4.204 0.080 RESID 84 (L): C 178.443 178.443 178.137 0.306 RESID 84 (L): CA 56.827 56.827 57.041 -0.214 RESID 84 (L): CB 41.901 41.901 42.486 -0.585 RESID 84 (L): H 8.364 8.364 7.682 0.682 RESID 85 (D): N 114.333 114.333 115.731 -1.398 RESID 85 (D): HA 4.737 4.737 4.809 -0.072 RESID 85 (D): C 177.413 177.413 176.894 0.519 RESID 85 (D): CA 53.056 53.056 53.682 -0.626 RESID 85 (D): CB 42.065 42.065 42.027 0.038 RESID 85 (D): H 7.326 7.326 8.018 -0.692 RESID 86 (G): N 108.607 108.607 108.517 0.090 RESID 86 (G): C 174.036 174.036 174.513 -0.477 RESID 86 (G): CA 46.037 46.037 45.800 0.237 RESID 86 (G): H 7.901 7.901 8.367 -0.466 RESID 87 (R): N 120.598 120.598 118.910 1.688 RESID 87 (R): HA 4.345 4.345 4.689 -0.344 RESID 87 (R): C 175.968 175.968 176.301 -0.333 RESID 87 (R): CA 56.810 56.810 54.679 2.131 RESID 87 (R): CB 31.934 31.934 32.199 -0.265 RESID 87 (R): H 7.948 7.948 7.667 0.281 RESID 88 (L): N 126.752 126.752 124.060 2.692 RESID 88 (L): HA 4.576 4.576 4.650 -0.074 RESID 88 (L): C 176.060 176.060 176.049 0.011 RESID 88 (L): CA 55.558 55.558 55.517 0.041 RESID 88 (L): CB 42.815 42.815 41.810 1.005 RESID 88 (L): H 8.968 8.968 9.043 -0.075 RESID 89 (S): N 118.859 118.859 119.591 -0.732 RESID 89 (S): HA 6.146 6.146 5.183 0.963 RESID 89 (S): C 174.338 174.338 173.437 0.901 RESID 89 (S): CA 56.311 56.311 56.246 0.065 RESID 89 (S): CB 67.072 67.072 65.715 1.357 RESID 89 (S): H 9.083 9.083 9.013 0.070 RESID 90 (C): N 128.907 128.907 124.487 4.420 RESID 90 (C): HA 5.815 5.815 5.450 0.365 RESID 90 (C): C 176.386 176.386 177.229 -0.843 RESID 90 (C): CA 58.908 58.908 56.024 2.884 RESID 90 (C): CB 29.444 29.444 30.417 -0.973 RESID 90 (C): H 10.389 10.389 8.324 2.065 RESID 91 (T): N 108.692 108.692 113.340 -4.648 RESID 91 (T): HA 4.398 4.398 4.394 0.004 RESID 91 (T): C 175.912 175.912 174.759 1.153 RESID 91 (T): CA 63.576 63.576 63.797 -0.221 RESID 91 (T): CB 69.172 69.172 68.201 0.971 RESID 91 (T): H 8.435 8.435 8.653 -0.218 RESID 92 (E): N 123.418 123.418 119.537 3.881 RESID 92 (E): HA 4.280 4.280 4.352 -0.072 RESID 92 (E): C 175.937 175.937 177.028 -1.091 RESID 92 (E): CA 56.582 56.582 57.028 -0.446 RESID 92 (E): CB 28.887 28.887 29.152 -0.265 RESID 92 (E): H 8.626 8.626 7.889 0.737 RESID 93 (H): N 117.178 117.178 118.558 -1.380 RESID 93 (H): HA 4.789 4.789 4.847 -0.058 RESID 93 (H): C 174.016 174.016 174.550 -0.534 RESID 93 (H): CA 54.275 54.275 54.071 0.204 RESID 93 (H): CB 29.373 29.373 27.919 1.454 RESID 93 (H): H 7.244 7.244 7.531 -0.287 N HA C CA CB H RESID 3 (M): -0.155 -0.084 0.282 0.968 2.806 0.264 RESID 4 (E): 0.446 -0.093 -0.058 0.131 -0.643 0.034 RESID 5 (R): 3.319 -0.182 0.704 0.925 0.425 0.163 RESID 6 (E): -0.536 0.071 -1.182 0.589 -0.187 0.658 RESID 7 (D): -3.183 -0.183 0.553 -0.321 1.434 -0.300 RESID 8 (E): -2.409 -0.237 -0.775 -1.139 -0.173 -0.417 RESID 9 (C): -0.981 -0.614 2.447 -0.268 4.977 -0.487 RESID 10 (F): 3.336 0.453 0.609 -4.790 -1.363 0.652 RESID 11 (S): -0.246 0.133 1.300 1.524 -0.012 0.414 RESID 12 (C): 0.992 0.332 0.865 -0.485 2.538 0.471 RESID 13 (G): 5.306 ----- -0.430 0.950 ----- -0.120 RESID 14 (D): 1.477 0.461 1.293 -0.635 0.221 0.585 RESID 15 (A): 1.129 0.008 0.728 -0.333 -1.108 0.191 RESID 16 (G): -1.762 ----- -1.530 -0.743 ----- 0.195 RESID 17 (Q): 1.309 -0.125 0.373 0.592 -0.203 0.377 RESID 18 (L): 1.431 -0.338 0.867 0.230 0.535 0.311 RESID 19 (V): -2.118 0.170 0.988 0.049 -0.474 0.673 RESID 20 (S): -4.274 0.438 0.296 -0.201 0.533 0.223 RESID 21 (C): 0.172 -0.215 ----- 2.362 3.012 -0.376 RESID 22 (K): -1.001 0.271 1.293 ----- ----- -0.832 RESID 23 (K): 9.610 -0.381 ----- 2.680 0.043 1.932 RESID 24 (P): ----- -0.011 0.528 0.708 -0.062 ----- RESID 25 (G): 2.724 ----- -0.491 0.336 ----- -0.548 RESID 26 (C): 4.975 0.095 ----- 1.101 4.820 0.399 RESID 27 (P): ----- -0.176 -0.149 0.612 0.888 ----- RESID 28 (K): 0.901 -0.276 1.149 -0.621 -0.912 1.005 RESID 29 (V): -6.756 0.961 1.246 -1.601 0.636 0.662 RESID 30 (Y): -6.858 1.077 2.643 0.973 2.817 0.384 RESID 31 (H): 2.278 -0.269 1.270 2.427 0.019 0.894 RESID 32 (A): 3.209 -0.102 2.036 0.354 -1.478 1.258 RESID 33 (D): -4.697 0.130 0.817 -0.893 -0.251 0.214 RESID 34 (C): 3.659 -0.352 -0.415 4.485 2.235 -1.111 RESID 35 (L): -1.295 -0.050 -0.094 -0.366 0.787 -0.425 RESID 36 (N): -0.418 0.011 0.030 -0.062 -0.022 0.096 RESID 37 (L): -1.101 0.016 1.226 -0.086 3.170 -0.586 RESID 38 (T): -2.458 0.082 -0.633 -1.857 0.037 0.664 RESID 39 (K): -2.053 -0.017 0.190 -1.119 0.609 -0.476 RESID 40 (R): -0.826 -0.302 ----- 0.474 0.161 0.018 RESID 41 (P): ----- -0.363 0.273 0.275 -0.059 ----- RESID 42 (A): 1.143 -0.067 0.553 0.350 -0.078 0.173 RESID 43 (G): -3.799 ----- 0.851 0.898 ----- 0.027 RESID 44 (K): -1.516 -0.108 ----- 0.042 -1.488 0.040 RESID 45 (W): -4.615 -0.564 ----- 2.393 -2.090 -1.106 RESID 46 (E): -2.424 0.221 ----- -0.616 ----- -0.524 RESID 47 (C): 8.295 0.862 ----- ----- ----- 1.657 RESID 48 (P): ----- 0.501 0.232 -0.180 0.017 ----- RESID 49 (W): 4.966 0.643 3.659 -1.446 3.156 0.583 RESID 50 (H): -2.743 -0.279 0.293 1.205 -2.149 -0.473 RESID 51 (Q): -0.385 -0.441 -2.010 0.617 -0.510 -0.496 RESID 52 (C): -2.745 -0.518 1.575 -0.927 3.807 0.162 RESID 53 (D): 5.382 -0.222 0.235 0.598 0.139 0.278 RESID 54 (V): -0.043 -0.127 0.431 0.302 0.581 0.776 RESID 55 (C): 0.541 0.136 0.582 0.309 4.522 -0.542 RESID 56 (G): 3.132 ----- -0.095 0.667 ----- -0.277 RESID 57 (K): 2.324 -0.033 -0.717 1.339 -0.733 0.863 RESID 58 (E): 0.792 -0.086 0.674 0.650 -0.351 -0.083 RESID 59 (A): -1.072 -1.085 -0.389 0.763 -1.099 -0.562 RESID 60 (A): -1.742 -0.014 -0.655 -0.447 2.610 -0.245 RESID 61 (S): -0.084 0.475 -0.741 1.360 1.590 -0.285 RESID 62 (F): 3.349 -0.116 -0.954 1.706 0.218 0.407 RESID 63 (C): 1.094 -0.289 -0.075 2.334 1.826 0.312 RESID 64 (E): -4.807 0.204 0.879 1.325 0.797 -0.170 RESID 65 (M): 5.244 -0.287 -1.539 0.573 -1.960 2.137 RESID 66 (C): 13.400 -1.512 ----- 0.487 1.720 0.497 RESID 67 (P): ----- 0.283 0.361 1.088 -0.218 ----- RESID 68 (S): 5.834 0.759 0.192 1.382 0.466 1.126 RESID 69 (S): -5.373 -0.331 -1.180 0.002 -1.665 -0.129 RESID 70 (F): -4.357 1.018 1.020 0.211 2.192 -0.322 RESID 71 (C): 2.191 -0.106 -1.597 1.706 0.080 0.772 RESID 72 (K): -0.884 -0.191 -1.161 0.642 0.190 0.188 RESID 73 (Q): 1.271 0.004 -1.014 -0.086 0.139 0.281 RESID 74 (H): 1.525 0.474 -1.271 1.484 2.798 0.180 RESID 75 (R): -0.759 -0.541 0.523 0.999 -0.889 -0.212 RESID 76 (E): 2.494 -0.210 -0.072 1.129 -0.027 0.701 RESID 77 (G): 1.057 ----- -1.240 -0.841 ----- -0.186 RESID 78 (M): -2.772 0.009 0.594 -1.081 -0.544 -0.130 RESID 79 (L): -4.055 0.306 0.886 -1.149 1.251 -1.090 RESID 80 (F): 0.338 -0.152 0.724 0.625 1.079 0.877 RESID 81 (I): 2.778 -0.407 0.519 -0.116 0.238 0.313 RESID 82 (S): 2.086 -0.155 2.233 0.218 -0.115 -0.251 RESID 83 (K): 1.257 -0.032 0.239 -0.566 0.152 0.345 RESID 84 (L): 0.983 0.080 0.306 -0.214 -0.585 0.682 RESID 85 (D): -1.398 -0.072 0.519 -0.626 0.038 -0.692 RESID 86 (G): 0.090 ----- -0.477 0.237 ----- -0.466 RESID 87 (R): 1.688 -0.344 -0.333 2.131 -0.265 0.281 RESID 88 (L): 2.692 -0.074 0.011 0.041 1.005 -0.075 RESID 89 (S): -0.732 0.963 0.901 0.065 1.357 0.070 RESID 90 (C): 4.420 0.365 -0.843 2.884 -0.973 2.065 RESID 91 (T): -4.648 0.004 1.153 -0.221 0.971 -0.218 RESID 92 (E): 3.881 -0.072 -1.091 -0.446 -0.265 0.737 RESID 93 (H): -1.380 -0.058 -0.534 0.204 1.454 -0.287 DATA CS_STAT_INFO N RMS: 3.458 ppm Count: 87 Average Difference: -0.404 +/- 3.454 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 99 Average Difference: -0.039 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 83 Average Difference: -0.249 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 90 Average Difference: -0.352 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.609 ppm Count: 82 Average Difference: -0.542 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 87 Average Difference: -0.175 +/- 0.644 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.503 124.503 123.153 1.350 RESID 2 (A): HA 4.337 4.337 4.714 -0.377 RESID 2 (A): C 177.688 177.688 176.082 1.606 RESID 2 (A): CA 52.598 52.598 51.500 1.098 RESID 2 (A): CB 19.375 19.375 18.398 0.977 RESID 2 (A): H 8.639 8.639 8.461 0.178 RESID 3 (M): N 120.183 120.183 119.752 0.431 RESID 3 (M): HA 4.402 4.402 4.448 -0.046 RESID 3 (M): C 176.072 176.072 176.021 0.051 RESID 3 (M): CA 55.636 55.636 57.859 -2.224 RESID 3 (M): CB 32.936 32.936 33.231 -0.295 RESID 3 (M): H 8.483 8.483 8.298 0.185 RESID 4 (E): N 123.573 123.573 118.225 5.348 RESID 4 (E): HA 4.255 4.255 4.282 -0.027 RESID 4 (E): C 175.719 175.719 176.277 -0.558 RESID 4 (E): CA 56.516 56.516 56.295 0.221 RESID 4 (E): CB 30.209 30.209 30.454 -0.245 RESID 4 (E): H 8.417 8.417 8.537 -0.120 RESID 5 (R): N 121.879 121.879 118.611 3.268 RESID 5 (R): HA 4.327 4.327 4.617 -0.290 RESID 5 (R): C 175.991 175.991 174.792 1.199 RESID 5 (R): CA 55.879 55.879 54.725 1.154 RESID 5 (R): CB 31.336 31.336 32.598 -1.262 RESID 5 (R): H 8.099 8.099 7.874 0.225 RESID 6 (E): N 124.508 124.508 123.852 0.656 RESID 6 (E): HA 4.245 4.245 4.299 -0.054 RESID 6 (E): C 174.941 174.941 176.491 -1.550 RESID 6 (E): CA 56.775 56.775 55.791 0.984 RESID 6 (E): CB 30.421 30.421 30.690 -0.269 RESID 6 (E): H 8.560 8.560 8.148 0.412 RESID 7 (D): N 117.067 117.067 119.552 -2.485 RESID 7 (D): HA 4.520 4.520 4.584 -0.064 RESID 7 (D): C 174.744 174.744 175.116 -0.372 RESID 7 (D): CA 53.697 53.697 53.969 -0.272 RESID 7 (D): CB 42.222 42.222 40.860 1.362 RESID 7 (D): H 8.237 8.237 8.543 -0.306 RESID 8 (E): N 116.268 116.268 118.633 -2.365 RESID 8 (E): HA 4.083 4.083 4.396 -0.313 RESID 8 (E): C 173.257 173.257 173.943 -0.686 RESID 8 (E): CA 54.382 54.382 55.063 -0.681 RESID 8 (E): CB 32.438 32.438 32.426 0.012 RESID 8 (E): H 7.005 7.005 7.219 -0.214 RESID 9 (C): N 124.211 124.211 124.212 -0.001 RESID 9 (C): HA 4.157 4.157 4.616 -0.459 RESID 9 (C): C 178.384 178.384 175.835 2.549 RESID 9 (C): CA 57.640 57.640 58.032 -0.392 RESID 9 (C): CB 31.396 31.396 26.279 5.117 RESID 9 (C): H 8.220 8.220 8.524 -0.304 RESID 10 (F): N 131.759 131.759 127.968 3.791 RESID 10 (F): HA 4.695 4.695 4.172 0.523 RESID 10 (F): C 176.194 176.194 175.776 0.418 RESID 10 (F): CA 55.935 55.935 60.856 -4.921 RESID 10 (F): CB 38.279 38.279 39.638 -1.359 RESID 10 (F): H 8.765 8.765 7.949 0.816 RESID 11 (S): N 114.027 114.027 114.150 -0.123 RESID 11 (S): HA 4.331 4.331 4.218 0.113 RESID 11 (S): C 175.836 175.836 174.622 1.214 RESID 11 (S): CA 61.956 61.956 60.613 1.343 RESID 11 (S): CB 63.774 63.774 63.776 -0.002 RESID 11 (S): H 8.686 8.686 8.300 0.386 RESID 12 (C): N 118.224 118.224 117.653 0.571 RESID 12 (C): HA 5.121 5.121 4.738 0.383 RESID 12 (C): C 176.817 176.817 175.918 0.899 RESID 12 (C): CA 58.693 58.693 59.282 -0.589 RESID 12 (C): CB 32.837 32.837 30.011 2.826 RESID 12 (C): H 8.195 8.195 7.671 0.524 RESID 13 (G): N 114.509 114.509 108.936 5.573 RESID 13 (G): C 173.093 173.093 173.437 -0.344 RESID 13 (G): CA 46.346 46.346 45.347 0.999 RESID 13 (G): H 8.385 8.385 8.586 -0.201 RESID 14 (D): N 122.123 122.123 120.209 1.914 RESID 14 (D): HA 5.294 5.294 4.945 0.349 RESID 14 (D): C 176.111 176.111 174.700 1.411 RESID 14 (D): CA 53.304 53.304 53.792 -0.488 RESID 14 (D): CB 43.175 43.175 44.249 -1.074 RESID 14 (D): H 8.512 8.512 7.684 0.828 RESID 15 (A): N 123.765 123.765 123.316 0.449 RESID 15 (A): HA 4.679 4.679 4.521 0.158 RESID 15 (A): C 177.375 177.375 176.833 0.542 RESID 15 (A): CA 51.216 51.216 51.999 -0.783 RESID 15 (A): CB 19.842 19.842 20.752 -0.910 RESID 15 (A): H 8.538 8.538 8.467 0.071 RESID 16 (G): N 108.898 108.898 109.853 -0.955 RESID 16 (G): C 172.132 172.132 173.205 -1.073 RESID 16 (G): CA 45.320 45.320 45.915 -0.595 RESID 16 (G): H 8.304 8.304 8.197 0.107 RESID 17 (Q): N 125.473 125.473 122.660 2.813 RESID 17 (Q): HA 4.359 4.359 4.436 -0.077 RESID 17 (Q): C 175.263 175.263 175.193 0.070 RESID 17 (Q): CA 55.779 55.779 55.220 0.559 RESID 17 (Q): CB 27.927 27.927 28.160 -0.234 RESID 17 (Q): H 8.887 8.887 8.518 0.369 RESID 18 (L): N 127.246 127.246 126.441 0.805 RESID 18 (L): HA 4.714 4.714 4.837 -0.123 RESID 18 (L): C 177.078 177.078 176.519 0.559 RESID 18 (L): CA 53.755 53.755 53.934 -0.179 RESID 18 (L): CB 44.191 44.191 42.927 1.264 RESID 18 (L): H 8.322 8.322 8.014 0.308 RESID 19 (V): N 121.280 121.280 124.668 -3.388 RESID 19 (V): HA 4.547 4.547 4.318 0.229 RESID 19 (V): C 175.238 175.238 174.284 0.954 RESID 19 (V): CA 59.975 59.975 60.579 -0.604 RESID 19 (V): CB 33.809 33.809 34.344 -0.535 RESID 19 (V): H 9.789 9.789 9.076 0.713 RESID 20 (S): N 118.562 118.562 122.588 -4.026 RESID 20 (S): HA 5.062 5.062 4.724 0.338 RESID 20 (S): C 174.439 174.439 174.136 0.303 RESID 20 (S): CA 57.132 57.132 57.142 -0.010 RESID 20 (S): CB 64.811 64.811 64.552 0.259 RESID 20 (S): H 8.638 8.638 8.355 0.283 RESID 21 (C): N 125.432 125.432 124.957 0.475 RESID 21 (C): HA 4.311 4.311 4.570 -0.259 RESID 21 (C): CA 61.656 61.656 59.611 2.046 RESID 21 (C): CB 31.029 31.029 26.916 4.113 RESID 21 (C): H 8.132 8.132 8.378 -0.246 RESID 22 (K): N 125.587 125.587 128.398 -2.811 RESID 22 (K): HA 4.648 4.648 4.366 0.282 RESID 22 (K): C 177.460 177.460 175.416 2.044 RESID 22 (K): H 8.294 8.294 8.810 -0.516 RESID 23 (K): N 130.703 130.703 119.235 11.468 RESID 23 (K): HA 4.385 4.385 4.725 -0.340 RESID 23 (K): CA 55.222 55.222 52.078 3.144 RESID 23 (K): CB 33.949 33.949 33.104 0.845 RESID 23 (K): H 9.496 9.496 7.806 1.690 RESID 24 (P): HA 4.198 4.198 4.339 -0.141 RESID 24 (P): C 177.835 177.835 177.755 0.080 RESID 24 (P): CA 64.454 64.454 64.251 0.202 RESID 24 (P): CB 31.420 31.420 31.644 -0.224 RESID 25 (G): N 114.246 114.246 111.627 2.619 RESID 25 (G): C 173.630 173.630 174.188 -0.558 RESID 25 (G): CA 45.200 45.200 44.722 0.478 RESID 25 (G): H 8.823 8.823 8.560 0.263 RESID 26 (C): N 126.002 126.002 122.720 3.282 RESID 26 (C): HA 5.014 5.014 4.954 0.060 RESID 26 (C): CA 56.747 56.747 55.572 1.175 RESID 26 (C): CB 32.711 32.711 27.516 5.195 RESID 26 (C): H 8.076 8.076 7.897 0.179 RESID 27 (P): HA 4.802 4.802 4.908 -0.106 RESID 27 (P): C 175.970 175.970 175.476 0.494 RESID 27 (P): CA 63.334 63.334 62.595 0.739 RESID 27 (P): CB 32.920 32.920 31.512 1.408 RESID 28 (K): N 121.413 121.413 119.969 1.444 RESID 28 (K): HA 3.889 3.889 4.344 -0.455 RESID 28 (K): C 175.961 175.961 174.415 1.546 RESID 28 (K): CA 55.327 55.327 55.536 -0.209 RESID 28 (K): CB 32.132 32.132 34.509 -2.377 RESID 28 (K): H 8.353 8.353 7.377 0.976 RESID 29 (V): N 115.183 115.183 121.021 -5.838 RESID 29 (V): HA 5.286 5.286 4.457 0.829 RESID 29 (V): C 174.480 174.480 172.957 1.523 RESID 29 (V): CA 58.616 58.616 60.124 -1.508 RESID 29 (V): CB 35.526 35.526 35.022 0.505 RESID 29 (V): H 8.346 8.346 8.155 0.191 RESID 30 (Y): N 114.639 114.639 120.175 -5.536 RESID 30 (Y): HA 5.821 5.821 4.717 1.104 RESID 30 (Y): C 177.221 177.221 174.313 2.908 RESID 30 (Y): CA 56.989 56.989 56.427 0.562 RESID 30 (Y): CB 45.110 45.110 42.617 2.493 RESID 30 (Y): H 8.792 8.792 8.546 0.246 RESID 31 (H): N 121.470 121.470 118.741 2.729 RESID 31 (H): HA 4.890 4.890 5.089 -0.199 RESID 31 (H): C 177.595 177.595 176.087 1.508 RESID 31 (H): CA 58.141 58.141 55.266 2.875 RESID 31 (H): CB 30.737 30.737 30.995 -0.258 RESID 31 (H): H 9.164 9.164 8.288 0.876 RESID 32 (A): N 129.786 129.786 126.212 3.574 RESID 32 (A): HA 3.829 3.829 3.931 -0.102 RESID 32 (A): C 180.494 180.494 178.122 2.372 RESID 32 (A): CA 56.044 56.044 55.433 0.611 RESID 32 (A): CB 17.179 17.179 18.613 -1.434 RESID 32 (A): H 9.768 9.768 8.856 0.912 RESID 33 (D): N 114.332 114.332 117.072 -2.740 RESID 33 (D): HA 4.521 4.521 4.332 0.189 RESID 33 (D): C 179.006 179.006 178.493 0.513 RESID 33 (D): CA 56.541 56.541 56.612 -0.071 RESID 33 (D): CB 40.316 40.316 39.909 0.407 RESID 33 (D): H 8.832 8.832 8.682 0.150 RESID 34 (C): N 119.035 119.035 115.734 3.301 RESID 34 (C): HA 4.224 4.224 4.574 -0.350 RESID 34 (C): C 175.978 175.978 176.365 -0.387 RESID 34 (C): CA 63.491 63.491 59.060 4.431 RESID 34 (C): CB 28.925 28.925 26.765 2.160 RESID 34 (C): H 7.364 7.364 8.274 -0.910 RESID 35 (L): N 118.363 118.363 119.926 -1.563 RESID 35 (L): HA 4.404 4.404 4.361 0.043 RESID 35 (L): C 176.327 176.327 176.249 0.078 RESID 35 (L): CA 53.966 53.966 54.554 -0.588 RESID 35 (L): CB 42.982 42.982 42.076 0.906 RESID 35 (L): H 7.135 7.135 7.492 -0.357 RESID 36 (N): N 116.501 116.501 114.652 1.849 RESID 36 (N): HA 4.461 4.461 4.445 0.016 RESID 36 (N): C 175.075 175.075 174.738 0.337 RESID 36 (N): CA 54.055 54.055 54.310 -0.255 RESID 36 (N): CB 37.552 37.552 36.770 0.782 RESID 36 (N): H 7.974 7.974 7.880 0.094 RESID 37 (L): N 119.139 119.139 120.390 -1.251 RESID 37 (L): HA 4.472 4.472 4.464 0.008 RESID 37 (L): C 178.114 178.114 177.060 1.054 RESID 37 (L): CA 54.421 54.421 54.645 -0.224 RESID 37 (L): CB 42.937 42.937 39.988 2.949 RESID 37 (L): H 7.953 7.953 8.494 -0.541 RESID 38 (T): N 113.698 113.698 117.321 -3.623 RESID 38 (T): HA 4.224 4.224 4.128 0.096 RESID 38 (T): C 174.325 174.325 174.931 -0.606 RESID 38 (T): CA 62.608 62.608 64.507 -1.899 RESID 38 (T): CB 69.163 69.163 69.060 0.103 RESID 38 (T): H 8.465 8.465 7.819 0.646 RESID 39 (K): N 120.070 120.070 122.395 -2.325 RESID 39 (K): HA 4.383 4.383 4.287 0.096 RESID 39 (K): C 175.570 175.570 175.531 0.039 RESID 39 (K): CA 54.864 54.864 55.567 -0.703 RESID 39 (K): CB 34.079 34.079 33.070 1.009 RESID 39 (K): H 7.595 7.595 8.019 -0.424 RESID 40 (R): N 123.383 123.383 127.734 -4.351 RESID 40 (R): HA 4.163 4.163 4.270 -0.107 RESID 40 (R): CA 54.474 54.474 54.826 -0.352 RESID 40 (R): CB 29.745 29.745 30.043 -0.298 RESID 40 (R): H 8.372 8.372 8.421 -0.049 RESID 41 (P): HA 4.081 4.081 4.455 -0.374 RESID 41 (P): C 176.215 176.215 175.587 0.628 RESID 41 (P): CA 63.151 63.151 62.991 0.160 RESID 41 (P): CB 32.154 32.154 32.070 0.084 RESID 42 (A): N 126.233 126.233 125.039 1.194 RESID 42 (A): HA 4.447 4.447 4.548 -0.101 RESID 42 (A): C 177.947 177.947 177.282 0.665 RESID 42 (A): CA 51.741 51.741 51.610 0.131 RESID 42 (A): CB 20.295 20.295 20.449 -0.154 RESID 42 (A): H 8.368 8.368 8.098 0.270 RESID 43 (G): N 108.071 108.071 110.905 -2.834 RESID 43 (G): C 174.630 174.630 174.092 0.538 RESID 43 (G): CA 45.871 45.871 44.785 1.086 RESID 43 (G): H 8.499 8.499 8.347 0.152 RESID 44 (K): N 123.859 123.859 123.993 -0.134 RESID 44 (K): HA 4.325 4.325 4.377 -0.052 RESID 44 (K): CA 56.012 56.012 56.041 -0.029 RESID 44 (K): CB 31.307 31.307 32.715 -1.408 RESID 44 (K): H 8.485 8.485 8.451 0.034 RESID 45 (W): N 124.364 124.364 128.280 -3.916 RESID 45 (W): HA 4.317 4.317 4.824 -0.507 RESID 45 (W): CA 58.972 58.972 56.541 2.431 RESID 45 (W): CB 29.468 29.468 31.185 -1.717 RESID 45 (W): H 7.419 7.419 8.627 -1.208 RESID 46 (E): N 124.890 124.890 127.512 -2.622 RESID 46 (E): HA 4.623 4.623 4.352 0.271 RESID 46 (E): CA 53.864 53.864 54.374 -0.510 RESID 46 (E): H 7.623 7.623 8.162 -0.539 RESID 47 (C): N 130.384 130.384 122.399 7.985 RESID 47 (C): HA 4.623 4.623 3.674 0.949 RESID 47 (C): H 9.574 9.574 7.840 1.734 RESID 48 (P): HA 4.704 4.704 4.251 0.453 RESID 48 (P): C 177.973 177.973 177.702 0.271 RESID 48 (P): CA 64.380 64.380 64.447 -0.067 RESID 48 (P): CB 31.545 31.545 31.523 0.022 RESID 49 (W): N 124.314 124.314 120.010 4.304 RESID 49 (W): HA 5.248 5.248 4.528 0.720 RESID 49 (W): C 179.054 179.054 175.380 3.674 RESID 49 (W): CA 56.304 56.304 57.831 -1.527 RESID 49 (W): CB 31.375 31.375 28.271 3.104 RESID 49 (W): H 8.504 8.504 7.889 0.615 RESID 50 (H): N 110.531 110.531 112.506 -1.975 RESID 50 (H): HA 4.479 4.479 4.842 -0.363 RESID 50 (H): C 175.070 175.070 174.767 0.303 RESID 50 (H): CA 56.068 56.068 55.072 0.996 RESID 50 (H): CB 28.267 28.267 30.475 -2.208 RESID 50 (H): H 7.178 7.178 7.588 -0.410 RESID 51 (Q): N 118.176 118.176 118.546 -0.370 RESID 51 (Q): HA 4.638 4.638 4.999 -0.361 RESID 51 (Q): C 172.785 172.785 175.082 -2.297 RESID 51 (Q): CA 54.266 54.266 53.661 0.605 RESID 51 (Q): CB 30.779 30.779 30.686 0.093 RESID 51 (Q): H 7.243 7.243 7.657 -0.414 RESID 52 (C): N 123.532 123.532 127.062 -3.530 RESID 52 (C): HA 4.049 4.049 4.487 -0.438 RESID 52 (C): C 177.807 177.807 176.258 1.549 RESID 52 (C): CA 58.257 58.257 59.455 -1.198 RESID 52 (C): CB 31.165 31.165 27.449 3.716 RESID 52 (C): H 9.344 9.344 9.171 0.173 RESID 53 (D): N 134.328 134.328 128.340 5.988 RESID 53 (D): HA 4.190 4.190 4.448 -0.258 RESID 53 (D): C 176.732 176.732 176.694 0.038 RESID 53 (D): CA 57.384 57.384 56.506 0.878 RESID 53 (D): CB 41.122 41.122 40.987 0.135 RESID 53 (D): H 9.185 9.185 8.941 0.244 RESID 54 (V): N 119.653 119.653 119.064 0.589 RESID 54 (V): HA 3.877 3.877 3.981 -0.104 RESID 54 (V): C 177.243 177.243 176.802 0.441 RESID 54 (V): CA 65.092 65.092 64.479 0.613 RESID 54 (V): CB 33.012 33.012 32.930 0.082 RESID 54 (V): H 8.796 8.796 7.946 0.850 RESID 55 (C): N 115.992 115.992 115.225 0.767 RESID 55 (C): HA 5.112 5.112 4.992 0.120 RESID 55 (C): C 176.818 176.818 176.164 0.654 RESID 55 (C): CA 58.337 58.337 57.880 0.457 RESID 55 (C): CB 34.324 34.324 30.078 4.246 RESID 55 (C): H 7.604 7.604 8.189 -0.585 RESID 56 (G): N 114.227 114.227 111.145 3.082 RESID 56 (G): C 173.824 173.824 173.928 -0.104 RESID 56 (G): CA 46.409 46.409 45.707 0.702 RESID 56 (G): H 8.548 8.548 8.810 -0.262 RESID 57 (K): N 122.126 122.126 120.081 2.045 RESID 57 (K): HA 4.412 4.412 4.380 0.032 RESID 57 (K): C 175.055 175.055 175.756 -0.701 RESID 57 (K): CA 56.717 56.717 55.205 1.512 RESID 57 (K): CB 33.143 33.143 33.541 -0.398 RESID 57 (K): H 8.314 8.314 7.377 0.937 RESID 58 (E): N 120.782 120.782 120.042 0.740 RESID 58 (E): HA 4.153 4.153 4.287 -0.134 RESID 58 (E): C 176.662 176.662 176.149 0.513 RESID 58 (E): CA 57.913 57.913 57.433 0.480 RESID 58 (E): CB 29.825 29.825 29.723 0.102 RESID 58 (E): H 8.502 8.502 8.584 -0.082 RESID 59 (A): N 127.052 127.052 128.870 -1.818 RESID 59 (A): HA 3.402 3.402 4.388 -0.986 RESID 59 (A): C 175.529 175.529 176.005 -0.476 RESID 59 (A): CA 52.238 52.238 51.630 0.607 RESID 59 (A): CB 19.006 19.006 19.817 -0.811 RESID 59 (A): H 7.812 7.812 8.407 -0.595 RESID 60 (A): N 122.703 122.703 125.330 -2.627 RESID 60 (A): HA 4.473 4.473 4.434 0.039 RESID 60 (A): C 176.087 176.087 176.762 -0.675 RESID 60 (A): CA 51.930 51.930 52.831 -0.901 RESID 60 (A): CB 23.146 23.146 20.122 3.024 RESID 60 (A): H 8.356 8.356 8.530 -0.174 RESID 61 (S): N 114.279 114.279 113.596 0.683 RESID 61 (S): HA 4.637 4.637 4.160 0.477 RESID 61 (S): C 171.865 171.865 172.039 -0.174 RESID 61 (S): CA 58.060 58.060 56.505 1.556 RESID 61 (S): CB 66.719 66.719 65.130 1.589 RESID 61 (S): H 7.427 7.427 7.746 -0.319 RESID 62 (F): N 123.075 123.075 118.823 4.252 RESID 62 (F): HA 4.342 4.342 4.493 -0.151 RESID 62 (F): C 174.547 174.547 175.148 -0.601 RESID 62 (F): CA 57.701 57.701 56.310 1.391 RESID 62 (F): CB 41.207 41.207 41.150 0.057 RESID 62 (F): H 8.193 8.193 7.876 0.317 RESID 63 (C): N 126.326 126.326 125.011 1.315 RESID 63 (C): HA 4.297 4.297 4.663 -0.366 RESID 63 (C): C 176.289 176.289 176.311 -0.022 RESID 63 (C): CA 61.098 61.098 58.574 2.525 RESID 63 (C): CB 29.621 29.621 28.002 1.619 RESID 63 (C): H 9.106 9.106 8.773 0.333 RESID 64 (E): N 124.601 124.601 129.624 -5.023 RESID 64 (E): HA 4.887 4.887 4.810 0.077 RESID 64 (E): C 177.682 177.682 176.604 1.078 RESID 64 (E): CA 58.619 58.619 56.845 1.774 RESID 64 (E): CB 30.567 30.567 29.601 0.966 RESID 64 (E): H 8.911 8.911 9.229 -0.318 RESID 65 (M): N 121.669 121.669 116.141 5.528 RESID 65 (M): HA 4.536 4.536 4.733 -0.197 RESID 65 (M): C 173.906 173.906 175.099 -1.193 RESID 65 (M): CA 56.157 56.157 55.120 1.038 RESID 65 (M): CB 33.770 33.770 35.523 -1.753 RESID 65 (M): H 9.972 9.972 7.850 2.122 RESID 66 (C): N 127.827 127.827 114.764 13.063 RESID 66 (C): HA 3.424 3.424 4.824 -1.400 RESID 66 (C): CA 57.581 57.581 57.139 0.442 RESID 66 (C): CB 29.900 29.900 28.064 1.836 RESID 66 (C): H 8.286 8.286 7.786 0.500 RESID 67 (P): HA 4.660 4.660 4.527 0.133 RESID 67 (P): C 176.387 176.387 176.170 0.217 RESID 67 (P): CA 64.462 64.462 63.543 0.919 RESID 67 (P): CB 31.018 31.018 31.509 -0.491 RESID 68 (S): N 122.983 122.983 117.598 5.385 RESID 68 (S): HA 5.148 5.148 4.263 0.885 RESID 68 (S): C 173.421 173.421 173.361 0.060 RESID 68 (S): CA 59.799 59.799 58.547 1.252 RESID 68 (S): CB 64.047 64.047 63.121 0.926 RESID 68 (S): H 8.864 8.864 7.762 1.102 RESID 69 (S): N 115.147 115.147 121.064 -5.917 RESID 69 (S): HA 4.443 4.443 4.684 -0.241 RESID 69 (S): C 171.436 171.436 172.801 -1.365 RESID 69 (S): CA 56.585 56.585 56.846 -0.261 RESID 69 (S): CB 63.959 63.959 65.056 -1.097 RESID 69 (S): H 7.874 7.874 7.917 -0.043 RESID 70 (F): N 112.477 112.477 117.341 -4.864 RESID 70 (F): HA 6.052 6.052 5.018 1.034 RESID 70 (F): C 176.905 176.905 175.289 1.616 RESID 70 (F): CA 57.026 57.026 56.725 0.301 RESID 70 (F): CB 45.774 45.774 43.500 2.274 RESID 70 (F): H 8.192 8.192 8.599 -0.407 RESID 71 (C): N 121.843 121.843 119.114 2.729 RESID 71 (C): HA 4.806 4.806 5.001 -0.195 RESID 71 (C): C 174.332 174.332 176.005 -1.673 RESID 71 (C): CA 58.618 58.618 56.784 1.834 RESID 71 (C): CB 30.249 30.249 30.218 0.031 RESID 71 (C): H 9.511 9.511 8.631 0.880 RESID 72 (K): N 118.091 118.091 119.905 -1.814 RESID 72 (K): HA 3.679 3.679 3.813 -0.134 RESID 72 (K): C 177.831 177.831 179.282 -1.451 RESID 72 (K): CA 60.445 60.445 59.979 0.466 RESID 72 (K): CB 32.277 32.277 32.124 0.153 RESID 72 (K): H 8.804 8.804 8.681 0.123 RESID 73 (Q): N 118.381 118.381 117.877 0.504 RESID 73 (Q): HA 4.078 4.078 4.044 0.034 RESID 73 (Q): C 177.491 177.491 177.744 -0.253 RESID 73 (Q): CA 57.894 57.894 58.206 -0.312 RESID 73 (Q): CB 28.754 28.754 28.647 0.107 RESID 73 (Q): H 8.139 8.139 7.914 0.225 RESID 74 (H): N 117.140 117.140 115.708 1.432 RESID 74 (H): HA 5.015 5.015 4.580 0.435 RESID 74 (H): C 174.206 174.206 175.522 -1.316 RESID 74 (H): CA 57.692 57.692 56.130 1.562 RESID 74 (H): CB 32.739 32.739 29.963 2.776 RESID 74 (H): H 7.628 7.628 7.435 0.193 RESID 75 (R): N 115.977 115.977 117.194 -1.217 RESID 75 (R): HA 3.699 3.699 4.223 -0.524 RESID 75 (R): C 176.493 176.493 175.795 0.698 RESID 75 (R): CA 57.925 57.925 56.543 1.382 RESID 75 (R): CB 30.179 30.179 31.196 -1.017 RESID 75 (R): H 7.415 7.415 7.611 -0.196 RESID 76 (E): N 123.649 123.649 121.640 2.009 RESID 76 (E): HA 3.955 3.955 4.141 -0.186 RESID 76 (E): C 177.401 177.401 177.211 0.190 RESID 76 (E): CA 58.208 58.208 57.487 0.721 RESID 76 (E): CB 28.668 28.668 29.426 -0.758 RESID 76 (E): H 8.094 8.094 7.496 0.598 RESID 77 (G): N 114.787 114.787 113.854 0.933 RESID 77 (G): C 174.193 174.193 175.258 -1.065 RESID 77 (G): CA 45.502 45.502 46.273 -0.771 RESID 77 (G): H 8.831 8.831 9.119 -0.288 RESID 78 (M): N 115.494 115.494 117.517 -2.023 RESID 78 (M): HA 4.608 4.608 4.675 -0.067 RESID 78 (M): C 175.808 175.808 174.751 1.057 RESID 78 (M): CA 53.865 53.865 54.781 -0.916 RESID 78 (M): CB 33.146 33.146 34.461 -1.315 RESID 78 (M): H 7.320 7.320 7.601 -0.281 RESID 79 (L): N 116.112 116.112 120.380 -4.268 RESID 79 (L): HA 5.083 5.083 4.753 0.330 RESID 79 (L): C 175.580 175.580 174.721 0.859 RESID 79 (L): CA 52.710 52.710 53.922 -1.212 RESID 79 (L): CB 46.268 46.268 45.186 1.082 RESID 79 (L): H 6.783 6.783 7.826 -1.043 RESID 80 (F): N 121.484 121.484 121.121 0.363 RESID 80 (F): HA 4.773 4.773 4.940 -0.167 RESID 80 (F): C 174.354 174.354 173.560 0.794 RESID 80 (F): CA 56.225 56.225 55.631 0.594 RESID 80 (F): CB 42.377 42.377 41.227 1.149 RESID 80 (F): H 9.296 9.296 8.353 0.943 RESID 81 (I): N 123.854 123.854 121.126 2.728 RESID 81 (I): HA 4.088 4.088 4.506 -0.418 RESID 81 (I): C 176.829 176.829 176.404 0.425 RESID 81 (I): CA 60.636 60.636 60.442 0.194 RESID 81 (I): CB 37.486 37.486 37.445 0.041 RESID 81 (I): H 8.798 8.798 8.477 0.321 RESID 82 (S): N 124.730 124.730 122.356 2.374 RESID 82 (S): HA 4.530 4.530 4.626 -0.096 RESID 82 (S): C 177.460 177.460 175.509 1.951 RESID 82 (S): CA 58.180 58.180 58.220 -0.040 RESID 82 (S): CB 64.054 64.054 63.809 0.244 RESID 82 (S): H 8.898 8.898 9.100 -0.202 RESID 83 (K): N 129.518 129.518 128.248 1.270 RESID 83 (K): HA 4.198 4.198 4.217 -0.019 RESID 83 (K): C 177.173 177.173 177.048 0.125 RESID 83 (K): CA 57.848 57.848 58.568 -0.720 RESID 83 (K): CB 32.376 32.376 32.418 -0.042 RESID 83 (K): H 9.269 9.269 8.974 0.295 RESID 84 (L): N 120.539 120.539 119.657 0.882 RESID 84 (L): HA 4.284 4.284 4.242 0.042 RESID 84 (L): C 178.443 178.443 178.302 0.141 RESID 84 (L): CA 56.827 56.827 57.010 -0.183 RESID 84 (L): CB 41.901 41.901 42.650 -0.749 RESID 84 (L): H 8.364 8.364 7.740 0.624 RESID 85 (D): N 114.333 114.333 115.033 -0.700 RESID 85 (D): HA 4.737 4.737 4.805 -0.068 RESID 85 (D): C 177.413 177.413 177.235 0.178 RESID 85 (D): CA 53.056 53.056 53.966 -0.910 RESID 85 (D): CB 42.065 42.065 42.996 -0.931 RESID 85 (D): H 7.326 7.326 7.823 -0.497 RESID 86 (G): N 108.607 108.607 109.269 -0.662 RESID 86 (G): C 174.036 174.036 174.092 -0.056 RESID 86 (G): CA 46.037 46.037 45.615 0.422 RESID 86 (G): H 7.901 7.901 8.178 -0.277 RESID 87 (R): N 120.598 120.598 119.413 1.185 RESID 87 (R): HA 4.345 4.345 4.674 -0.329 RESID 87 (R): C 175.968 175.968 176.430 -0.462 RESID 87 (R): CA 56.810 56.810 55.243 1.567 RESID 87 (R): CB 31.934 31.934 31.651 0.283 RESID 87 (R): H 7.948 7.948 7.604 0.344 RESID 88 (L): N 126.752 126.752 124.963 1.789 RESID 88 (L): HA 4.576 4.576 4.582 -0.006 RESID 88 (L): C 176.060 176.060 175.943 0.117 RESID 88 (L): CA 55.558 55.558 55.560 -0.002 RESID 88 (L): CB 42.815 42.815 41.596 1.219 RESID 88 (L): H 8.968 8.968 9.236 -0.268 RESID 89 (S): N 118.859 118.859 119.919 -1.060 RESID 89 (S): HA 6.146 6.146 5.171 0.975 RESID 89 (S): C 174.338 174.338 173.676 0.662 RESID 89 (S): CA 56.311 56.311 56.268 0.043 RESID 89 (S): CB 67.072 67.072 65.618 1.454 RESID 89 (S): H 9.083 9.083 8.949 0.134 RESID 90 (C): N 128.907 128.907 123.761 5.146 RESID 90 (C): HA 5.815 5.815 5.426 0.389 RESID 90 (C): C 176.386 176.386 176.811 -0.425 RESID 90 (C): CA 58.908 58.908 56.265 2.643 RESID 90 (C): CB 29.444 29.444 29.896 -0.452 RESID 90 (C): H 10.389 10.389 8.207 2.182 RESID 91 (T): N 108.692 108.692 112.233 -3.541 RESID 91 (T): HA 4.398 4.398 4.481 -0.083 RESID 91 (T): C 175.912 175.912 175.058 0.854 RESID 91 (T): CA 63.576 63.576 63.007 0.570 RESID 91 (T): CB 69.172 69.172 67.658 1.514 RESID 91 (T): H 8.435 8.435 8.342 0.093 RESID 92 (E): N 123.418 123.418 120.070 3.348 RESID 92 (E): HA 4.280 4.280 4.458 -0.178 RESID 92 (E): C 175.937 175.937 175.905 0.032 RESID 92 (E): CA 56.582 56.582 55.892 0.691 RESID 92 (E): CB 28.887 28.887 30.119 -1.232 RESID 92 (E): H 8.626 8.626 7.366 1.260 RESID 93 (H): N 117.178 117.178 118.970 -1.792 RESID 93 (H): HA 4.789 4.789 4.866 -0.077 RESID 93 (H): C 174.016 174.016 174.427 -0.411 RESID 93 (H): CA 54.275 54.275 54.215 0.060 RESID 93 (H): CB 29.373 29.373 28.793 0.580 RESID 93 (H): H 7.244 7.244 7.588 -0.344 N HA C CA CB H RESID 3 (M): 0.431 -0.046 0.051 -2.224 -0.295 0.185 RESID 4 (E): 5.348 -0.027 -0.558 0.221 -0.245 -0.120 RESID 5 (R): 3.268 -0.290 1.199 1.154 -1.262 0.225 RESID 6 (E): 0.656 -0.054 -1.550 0.984 -0.269 0.412 RESID 7 (D): -2.485 -0.064 -0.372 -0.272 1.362 -0.306 RESID 8 (E): -2.365 -0.313 -0.686 -0.681 0.012 -0.214 RESID 9 (C): -0.001 -0.459 2.549 -0.392 5.117 -0.304 RESID 10 (F): 3.791 0.523 0.418 -4.921 -1.359 0.816 RESID 11 (S): -0.123 0.113 1.214 1.343 -0.002 0.386 RESID 12 (C): 0.571 0.383 0.899 -0.589 2.826 0.524 RESID 13 (G): 5.573 ----- -0.344 0.999 ----- -0.201 RESID 14 (D): 1.914 0.349 1.411 -0.488 -1.074 0.828 RESID 15 (A): 0.449 0.158 0.542 -0.783 -0.910 0.071 RESID 16 (G): -0.955 ----- -1.073 -0.595 ----- 0.107 RESID 17 (Q): 2.813 -0.077 0.070 0.559 -0.234 0.369 RESID 18 (L): 0.805 -0.123 0.559 -0.179 1.264 0.308 RESID 19 (V): -3.388 0.229 0.954 -0.604 -0.535 0.713 RESID 20 (S): -4.026 0.338 0.303 -0.010 0.259 0.283 RESID 21 (C): 0.475 -0.259 ----- 2.046 4.113 -0.246 RESID 22 (K): -2.811 0.282 2.044 ----- ----- -0.516 RESID 23 (K): 11.468 -0.340 ----- 3.144 0.845 1.690 RESID 24 (P): ----- -0.141 0.080 0.202 -0.224 ----- RESID 25 (G): 2.619 ----- -0.558 0.478 ----- 0.263 RESID 26 (C): 3.282 0.060 ----- 1.175 5.195 0.179 RESID 27 (P): ----- -0.106 0.494 0.739 1.408 ----- RESID 28 (K): 1.444 -0.455 1.546 -0.209 -2.377 0.976 RESID 29 (V): -5.838 0.829 1.523 -1.508 0.505 0.191 RESID 30 (Y): -5.536 1.104 2.908 0.562 2.493 0.246 RESID 31 (H): 2.729 -0.199 1.508 2.875 -0.258 0.876 RESID 32 (A): 3.574 -0.102 2.372 0.611 -1.434 0.912 RESID 33 (D): -2.740 0.189 0.513 -0.071 0.407 0.150 RESID 34 (C): 3.301 -0.350 -0.387 4.431 2.160 -0.910 RESID 35 (L): -1.563 0.043 0.078 -0.588 0.906 -0.357 RESID 36 (N): 1.849 0.016 0.337 -0.255 0.782 0.094 RESID 37 (L): -1.251 0.008 1.054 -0.224 2.949 -0.541 RESID 38 (T): -3.623 0.096 -0.606 -1.899 0.103 0.646 RESID 39 (K): -2.325 0.096 0.039 -0.703 1.009 -0.424 RESID 40 (R): -4.351 -0.107 ----- -0.352 -0.298 -0.049 RESID 41 (P): ----- -0.374 0.628 0.160 0.084 ----- RESID 42 (A): 1.194 -0.101 0.665 0.131 -0.154 0.270 RESID 43 (G): -2.834 ----- 0.538 1.086 ----- 0.152 RESID 44 (K): -0.134 -0.052 ----- -0.029 -1.408 0.034 RESID 45 (W): -3.916 -0.507 ----- 2.431 -1.717 -1.208 RESID 46 (E): -2.622 0.271 ----- -0.510 ----- -0.539 RESID 47 (C): 7.985 0.949 ----- ----- ----- 1.734 RESID 48 (P): ----- 0.453 0.271 -0.067 0.022 ----- RESID 49 (W): 4.304 0.720 3.674 -1.527 3.104 0.615 RESID 50 (H): -1.975 -0.363 0.303 0.996 -2.208 -0.410 RESID 51 (Q): -0.370 -0.361 -2.297 0.605 0.093 -0.414 RESID 52 (C): -3.530 -0.438 1.549 -1.198 3.716 0.173 RESID 53 (D): 5.988 -0.258 0.038 0.878 0.135 0.244 RESID 54 (V): 0.589 -0.104 0.441 0.613 0.082 0.850 RESID 55 (C): 0.767 0.120 0.654 0.457 4.246 -0.585 RESID 56 (G): 3.082 ----- -0.104 0.702 ----- -0.262 RESID 57 (K): 2.045 0.032 -0.701 1.512 -0.398 0.937 RESID 58 (E): 0.740 -0.134 0.513 0.480 0.102 -0.082 RESID 59 (A): -1.818 -0.986 -0.476 0.607 -0.811 -0.595 RESID 60 (A): -2.627 0.039 -0.675 -0.901 3.024 -0.174 RESID 61 (S): 0.683 0.477 -0.174 1.556 1.589 -0.319 RESID 62 (F): 4.252 -0.151 -0.601 1.391 0.057 0.317 RESID 63 (C): 1.315 -0.366 -0.022 2.525 1.619 0.333 RESID 64 (E): -5.023 0.077 1.078 1.774 0.966 -0.318 RESID 65 (M): 5.528 -0.197 -1.193 1.038 -1.753 2.122 RESID 66 (C): 13.063 -1.400 ----- 0.442 1.836 0.500 RESID 67 (P): ----- 0.133 0.217 0.919 -0.491 ----- RESID 68 (S): 5.385 0.885 0.060 1.252 0.926 1.102 RESID 69 (S): -5.917 -0.241 -1.365 -0.261 -1.097 -0.043 RESID 70 (F): -4.864 1.034 1.616 0.301 2.274 -0.407 RESID 71 (C): 2.729 -0.195 -1.673 1.834 0.031 0.880 RESID 72 (K): -1.814 -0.134 -1.451 0.466 0.153 0.123 RESID 73 (Q): 0.504 0.034 -0.253 -0.312 0.107 0.225 RESID 74 (H): 1.432 0.435 -1.316 1.562 2.776 0.193 RESID 75 (R): -1.217 -0.524 0.698 1.382 -1.017 -0.196 RESID 76 (E): 2.009 -0.186 0.190 0.721 -0.758 0.598 RESID 77 (G): 0.933 ----- -1.065 -0.771 ----- -0.288 RESID 78 (M): -2.023 -0.067 1.057 -0.916 -1.315 -0.281 RESID 79 (L): -4.268 0.330 0.859 -1.212 1.082 -1.043 RESID 80 (F): 0.363 -0.167 0.794 0.594 1.149 0.943 RESID 81 (I): 2.728 -0.418 0.425 0.194 0.041 0.321 RESID 82 (S): 2.374 -0.096 1.951 -0.040 0.244 -0.202 RESID 83 (K): 1.270 -0.019 0.125 -0.720 -0.042 0.295 RESID 84 (L): 0.882 0.042 0.141 -0.183 -0.749 0.624 RESID 85 (D): -0.700 -0.068 0.178 -0.910 -0.931 -0.497 RESID 86 (G): -0.662 ----- -0.056 0.422 ----- -0.277 RESID 87 (R): 1.185 -0.329 -0.462 1.567 0.283 0.344 RESID 88 (L): 1.789 -0.006 0.117 -0.002 1.219 -0.268 RESID 89 (S): -1.060 0.975 0.662 0.043 1.454 0.134 RESID 90 (C): 5.146 0.389 -0.425 2.643 -0.452 2.182 RESID 91 (T): -3.541 -0.083 0.854 0.570 1.514 0.093 RESID 92 (E): 3.348 -0.178 0.032 0.691 -1.232 1.260 RESID 93 (H): -1.792 -0.077 -0.411 0.060 0.580 -0.344 DATA CS_STAT_INFO N RMS: 3.542 ppm Count: 87 Average Difference: -0.520 +/- 3.524 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 99 Average Difference: -0.041 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 83 Average Difference: -0.310 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 90 Average Difference: -0.335 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.660 ppm Count: 82 Average Difference: -0.511 +/- 1.589 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 87 Average Difference: -0.187 +/- 0.625 ppm