For BMRB entry 18504: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.723 -0.384 RESID 27 (S): C 175.743 175.743 172.514 3.229 RESID 27 (S): CA 60.497 60.497 58.366 2.131 RESID 27 (S): CB 63.659 63.659 64.778 -1.119 RESID 28 (K): N 118.099 118.099 124.008 -5.909 RESID 28 (K): HA 5.218 5.218 4.545 0.673 RESID 28 (K): C 175.699 175.699 175.454 0.245 RESID 28 (K): CA 55.545 55.545 55.927 -0.382 RESID 28 (K): CB 35.913 35.913 34.843 1.070 RESID 28 (K): H 7.785 7.785 8.518 -0.733 RESID 29 (Q): N 122.481 122.481 124.853 -2.372 RESID 29 (Q): HA 4.738 4.738 4.736 0.002 RESID 29 (Q): C 174.277 174.277 173.947 0.330 RESID 29 (Q): CA 55.525 55.525 54.385 1.140 RESID 29 (Q): CB 32.870 32.870 33.355 -0.485 RESID 29 (Q): H 9.283 9.283 8.464 0.819 RESID 30 (E): N 122.881 122.881 120.137 2.744 RESID 30 (E): HA 4.276 4.276 4.787 -0.511 RESID 30 (E): C 173.313 173.313 175.063 -1.750 RESID 30 (E): CA 55.954 55.954 55.058 0.896 RESID 30 (E): CB 31.054 31.054 31.928 -0.874 RESID 30 (E): H 9.188 9.188 8.486 0.702 RESID 31 (L): N 130.328 130.328 124.469 5.859 RESID 31 (L): HA 4.293 4.293 4.629 -0.336 RESID 31 (L): C 171.909 171.909 176.393 -4.484 RESID 31 (L): CA 53.281 53.281 53.696 -0.415 RESID 31 (L): CB 42.450 42.450 43.688 -1.238 RESID 31 (L): H 9.016 9.016 8.128 0.888 RESID 32 (I): N 120.632 120.632 122.074 -1.442 RESID 32 (I): HA 5.528 5.528 4.156 1.372 RESID 32 (I): C 175.735 175.735 175.329 0.406 RESID 32 (I): CA 59.224 59.224 60.962 -1.738 RESID 32 (I): CB 36.625 36.625 37.166 -0.541 RESID 32 (I): H 8.738 8.738 8.175 0.563 RESID 33 (L): HA 3.997 3.997 4.557 -0.560 RESID 33 (L): C 180.030 180.030 175.903 4.127 RESID 33 (L): CA 58.333 58.333 55.071 3.262 RESID 33 (L): CB 41.433 41.433 43.907 -2.474 RESID 34 (V): N 124.025 124.025 119.372 4.653 RESID 34 (V): HA 3.617 3.617 4.407 -0.790 RESID 34 (V): C 178.222 178.222 174.672 3.550 RESID 34 (V): CA 66.122 66.122 62.433 3.689 RESID 34 (V): CB 37.942 37.942 34.358 3.584 RESID 34 (V): H 7.751 7.751 8.453 -0.702 RESID 35 (L): N 120.009 120.009 127.060 -7.051 RESID 35 (L): HA 4.276 4.276 4.692 -0.416 RESID 35 (L): C 175.855 175.855 176.093 -0.238 RESID 35 (L): CA 57.375 57.375 53.295 4.080 RESID 35 (L): CB 43.089 43.089 44.615 -1.526 RESID 35 (L): H 7.532 7.532 8.475 -0.943 RESID 36 (K): N 115.805 115.805 119.945 -4.140 RESID 36 (K): C 178.903 178.903 176.758 2.145 RESID 36 (K): CA 58.347 58.347 55.501 2.846 RESID 36 (K): CB 32.903 32.903 34.735 -1.832 RESID 36 (K): H 7.501 7.501 8.559 -1.058 RESID 37 (G): N 110.626 110.626 108.001 2.625 RESID 37 (G): C 174.865 174.865 174.636 0.229 RESID 37 (G): CA 47.466 47.466 44.782 2.684 RESID 37 (G): H 8.811 8.811 8.535 0.276 RESID 38 (E): N 116.098 116.098 120.001 -3.903 RESID 38 (E): HA 4.302 4.302 4.423 -0.121 RESID 38 (E): C 176.681 176.681 175.170 1.511 RESID 38 (E): CA 57.184 57.184 56.220 0.964 RESID 38 (E): CB 28.829 28.829 29.297 -0.468 RESID 38 (E): H 8.763 8.763 8.413 0.350 RESID 39 (L): N 119.439 119.439 120.017 -0.578 RESID 39 (L): HA 4.266 4.266 4.530 -0.264 RESID 39 (L): C 176.016 176.016 175.948 0.068 RESID 39 (L): CA 54.725 54.725 54.489 0.236 RESID 39 (L): CB 43.602 43.602 43.741 -0.139 RESID 39 (L): H 7.167 7.167 7.558 -0.391 RESID 40 (D): N 120.105 120.105 121.589 -1.484 RESID 40 (D): HA 4.728 4.728 4.815 -0.087 RESID 40 (D): C 178.198 178.198 174.907 3.291 RESID 40 (D): CA 52.190 52.190 54.289 -2.099 RESID 40 (D): CB 40.557 40.557 41.182 -0.625 RESID 40 (D): H 8.596 8.596 8.581 0.015 RESID 41 (L): N 125.023 125.023 121.148 3.875 RESID 41 (L): HA 3.753 3.753 4.200 -0.447 RESID 41 (L): C 175.113 175.113 175.238 -0.125 RESID 41 (L): CA 56.667 56.667 55.148 1.519 RESID 41 (L): CB 39.849 39.849 43.086 -3.236 RESID 41 (L): H 9.029 9.029 7.474 1.555 RESID 42 (H): N 113.184 113.184 120.319 -7.135 RESID 42 (H): HA 4.524 4.524 4.333 0.191 RESID 42 (H): C 175.855 175.855 174.291 1.564 RESID 42 (H): CA 55.916 55.916 56.412 -0.496 RESID 42 (H): CB 30.137 30.137 29.617 0.520 RESID 42 (H): H 8.065 8.065 8.282 -0.217 RESID 43 (S): N 116.013 116.013 118.962 -2.949 RESID 43 (S): HA 4.524 4.524 4.688 -0.164 RESID 43 (S): C 174.426 174.426 174.827 -0.401 RESID 43 (S): CA 58.206 58.206 58.098 0.108 RESID 43 (S): CB 65.517 65.517 64.394 1.123 RESID 43 (S): H 7.511 7.511 8.782 -1.271 RESID 44 (K): N 123.332 123.332 127.831 -4.499 RESID 44 (K): C 177.791 177.791 178.159 -0.368 RESID 44 (K): CA 59.456 59.456 58.898 0.559 RESID 44 (K): CB 30.172 30.172 32.598 -2.426 RESID 44 (K): H 8.846 8.846 8.928 -0.082 RESID 45 (N): N 118.501 118.501 117.525 0.976 RESID 45 (N): HA 4.470 4.470 4.380 0.090 RESID 45 (N): C 177.817 177.817 177.587 0.230 RESID 45 (N): CA 56.928 56.928 57.207 -0.279 RESID 45 (N): CB 38.404 38.404 38.453 -0.049 RESID 45 (N): H 8.545 8.545 8.358 0.187 RESID 46 (M): N 116.171 116.171 117.056 -0.885 RESID 46 (M): HA 4.471 4.471 4.358 0.113 RESID 46 (M): C 178.964 178.964 177.957 1.007 RESID 46 (M): CA 55.467 55.467 58.962 -3.495 RESID 46 (M): CB 29.707 29.707 32.297 -2.590 RESID 46 (M): H 7.379 7.379 7.917 -0.538 RESID 47 (K): N 121.054 121.054 119.103 1.951 RESID 47 (K): HA 3.884 3.884 3.970 -0.086 RESID 47 (K): C 179.310 179.310 178.736 0.574 RESID 47 (K): CA 60.339 60.339 59.325 1.014 RESID 47 (K): CB 31.750 31.750 32.143 -0.393 RESID 47 (K): H 8.450 8.450 7.733 0.717 RESID 48 (N): N 117.137 117.137 118.347 -1.210 RESID 48 (N): HA 3.881 3.881 4.490 -0.609 RESID 48 (N): C 177.733 177.733 177.751 -0.018 RESID 48 (N): CA 56.540 56.540 56.426 0.114 RESID 48 (N): CB 38.333 38.333 38.587 -0.254 RESID 48 (N): H 7.896 7.896 8.064 -0.168 RESID 49 (V): N 121.225 121.225 120.727 0.498 RESID 49 (V): HA 3.679 3.679 3.628 0.051 RESID 49 (V): C 176.675 176.675 177.463 -0.788 RESID 49 (V): CA 66.434 66.434 65.682 0.752 RESID 49 (V): CB 32.069 32.069 30.604 1.465 RESID 49 (V): H 7.869 7.869 7.566 0.303 RESID 50 (I): N 120.523 120.523 119.454 1.069 RESID 50 (I): HA 4.250 4.250 3.558 0.692 RESID 50 (I): C 179.831 179.831 178.594 1.237 RESID 50 (I): CA 57.940 57.940 63.874 -5.934 RESID 50 (I): CB 40.112 40.112 36.261 3.850 RESID 50 (I): H 8.093 8.093 7.684 0.409 RESID 51 (N): N 117.280 117.280 118.006 -0.726 RESID 51 (N): HA 4.019 4.019 4.454 -0.435 RESID 51 (N): C 178.496 178.496 177.750 0.746 RESID 51 (N): CA 56.612 56.612 56.193 0.419 RESID 51 (N): CB 38.355 38.355 38.862 -0.507 RESID 51 (N): H 7.953 7.953 7.990 -0.037 RESID 52 (N): N 118.893 118.893 118.993 -0.100 RESID 52 (N): HA 4.415 4.415 4.574 -0.159 RESID 52 (N): C 176.434 176.434 176.591 -0.157 RESID 52 (N): CA 56.770 56.770 55.997 0.773 RESID 52 (N): CB 38.353 38.353 39.221 -0.868 RESID 52 (N): H 8.347 8.347 7.823 0.524 RESID 53 (A): N 122.291 122.291 122.434 -0.143 RESID 53 (A): HA 4.514 4.514 3.974 0.540 RESID 53 (A): C 180.689 180.689 179.368 1.321 RESID 53 (A): CA 54.901 54.901 55.464 -0.563 RESID 53 (A): CB 17.901 17.901 18.192 -0.291 RESID 53 (A): H 7.706 7.706 8.706 -1.000 RESID 54 (K): N 119.091 119.091 117.573 1.518 RESID 54 (K): HA 3.837 3.837 4.142 -0.305 RESID 54 (K): C 178.066 178.066 178.054 0.012 RESID 54 (K): CA 60.306 60.306 59.068 1.238 RESID 54 (K): CB 32.088 32.088 32.453 -0.365 RESID 54 (K): H 8.375 8.375 7.642 0.733 RESID 55 (K): N 119.370 119.370 120.134 -0.764 RESID 55 (K): HA 3.873 3.873 4.088 -0.215 RESID 55 (K): C 179.819 179.819 179.002 0.817 RESID 55 (K): CA 60.286 60.286 59.310 0.976 RESID 55 (K): CB 31.990 31.990 32.229 -0.239 RESID 55 (K): H 8.259 8.259 7.655 0.604 RESID 56 (N): N 119.303 119.303 117.856 1.447 RESID 56 (N): HA 4.409 4.409 4.289 0.120 RESID 56 (N): C 178.899 178.899 177.092 1.807 RESID 56 (N): CA 55.740 55.740 55.725 0.015 RESID 56 (N): CB 37.103 37.103 38.107 -1.004 RESID 56 (N): H 8.235 8.235 8.599 -0.364 RESID 57 (L): N 123.252 123.252 121.432 1.820 RESID 57 (L): HA 4.682 4.682 4.312 0.370 RESID 57 (L): C 178.541 178.541 179.181 -0.640 RESID 57 (L): CA 58.199 58.199 58.148 0.051 RESID 57 (L): CB 42.626 42.626 42.130 0.496 RESID 57 (L): H 8.210 8.210 7.690 0.520 RESID 58 (E): N 118.795 118.795 117.325 1.470 RESID 58 (E): HA 4.003 4.003 3.901 0.102 RESID 58 (E): C 177.333 177.333 178.283 -0.950 RESID 58 (E): CA 61.145 61.145 59.198 1.947 RESID 58 (E): CB 30.312 30.312 28.623 1.689 RESID 58 (E): H 8.846 8.846 8.221 0.625 RESID 59 (K): N 118.325 118.325 120.446 -2.121 RESID 59 (K): HA 4.475 4.475 3.927 0.548 RESID 59 (K): C 178.428 178.428 178.752 -0.324 RESID 59 (K): CA 60.145 60.145 59.316 0.829 RESID 59 (K): CB 32.688 32.688 32.087 0.601 RESID 59 (K): H 8.373 8.373 7.486 0.887 RESID 60 (Y): N 119.345 119.345 117.209 2.136 RESID 60 (Y): HA 4.327 4.327 4.441 -0.114 RESID 60 (Y): C 178.899 178.899 178.790 0.109 RESID 60 (Y): CA 62.394 62.394 59.844 2.550 RESID 60 (Y): CB 38.294 38.294 38.159 0.135 RESID 60 (Y): H 7.532 7.532 7.422 0.110 RESID 61 (F): N 118.931 118.931 120.617 -1.686 RESID 61 (F): HA 4.328 4.328 4.385 -0.057 RESID 61 (F): C 178.450 178.450 176.938 1.512 RESID 61 (F): CA 62.394 62.394 60.993 1.401 RESID 61 (F): CB 37.923 37.923 40.077 -2.154 RESID 61 (F): H 8.607 8.607 7.926 0.681 RESID 62 (K): N 118.337 118.337 117.808 0.529 RESID 62 (K): HA 4.302 4.302 4.158 0.144 RESID 62 (K): C 178.333 178.333 178.449 -0.116 RESID 62 (K): CA 59.311 59.311 58.282 1.028 RESID 62 (K): CB 32.849 32.849 32.474 0.375 RESID 62 (K): H 8.615 8.615 8.587 0.028 RESID 63 (E): N 116.360 116.360 117.260 -0.900 RESID 63 (E): HA 3.926 3.926 4.223 -0.297 RESID 63 (E): C 177.317 177.317 177.893 -0.576 RESID 63 (E): CA 58.316 58.316 58.453 -0.137 RESID 63 (E): CB 29.356 29.356 30.467 -1.111 RESID 63 (E): H 7.547 7.547 7.862 -0.315 RESID 64 (H): N 113.580 113.580 117.091 -3.511 RESID 64 (H): HA 4.421 4.421 4.654 -0.233 RESID 64 (H): C 173.911 173.911 175.436 -1.525 RESID 64 (H): CA 58.082 58.082 55.802 2.280 RESID 64 (H): CB 31.835 31.835 30.371 1.464 RESID 64 (H): H 7.013 7.013 7.846 -0.833 RESID 65 (F): N 119.434 119.434 117.934 1.500 RESID 65 (F): HA 4.936 4.936 4.020 0.916 RESID 65 (F): C 175.232 175.232 173.816 1.416 RESID 65 (F): CA 57.223 57.223 61.345 -4.122 RESID 65 (F): CB 40.362 40.362 38.404 1.958 RESID 65 (F): H 8.340 8.340 8.483 -0.143 RESID 66 (K): N 123.217 123.217 119.942 3.275 RESID 66 (K): HA 4.288 4.288 3.857 0.431 RESID 66 (K): C 177.685 177.685 174.099 3.586 RESID 66 (K): CA 58.798 58.798 55.406 3.392 RESID 66 (K): CB 32.473 32.473 33.909 -1.436 RESID 66 (K): H 8.590 8.590 8.184 0.406 RESID 67 (E): N 117.085 117.085 124.413 -7.328 RESID 67 (E): HA 4.361 4.361 4.230 0.131 RESID 67 (E): C 175.770 175.770 174.742 1.028 RESID 67 (E): CA 56.364 56.364 54.559 1.805 RESID 67 (E): CB 29.103 29.103 31.734 -2.631 RESID 67 (E): H 8.969 8.969 8.283 0.686 RESID 68 (F): N 121.127 121.127 119.724 1.403 RESID 68 (F): HA 4.272 4.272 4.779 -0.507 RESID 68 (F): C 173.621 173.621 173.988 -0.367 RESID 68 (F): CA 59.096 59.096 57.114 1.982 RESID 68 (F): CB 40.772 40.772 40.252 0.520 RESID 68 (F): H 7.752 7.752 8.407 -0.655 RESID 69 (D): N 125.720 125.720 122.172 3.548 RESID 69 (D): HA 4.603 4.603 4.713 -0.110 RESID 69 (D): C 173.387 173.387 174.235 -0.848 RESID 69 (D): CA 54.881 54.881 54.284 0.597 RESID 69 (D): CB 41.806 41.806 43.179 -1.373 RESID 69 (D): H 7.767 7.767 8.315 -0.548 RESID 70 (K): N 115.004 115.004 124.553 -9.549 RESID 70 (K): HA 4.449 4.449 4.703 -0.254 RESID 70 (K): C 175.841 175.841 175.266 0.575 RESID 70 (K): CA 55.486 55.486 54.545 0.941 RESID 70 (K): CB 34.781 34.781 34.900 -0.119 RESID 70 (K): H 7.305 7.305 8.340 -1.035 RESID 71 (I): N 122.809 122.809 118.659 4.150 RESID 71 (I): HA 4.709 4.709 4.349 0.360 RESID 71 (I): C 175.120 175.120 174.563 0.557 RESID 71 (I): CA 59.252 59.252 60.557 -1.305 RESID 71 (I): CB 39.302 39.302 40.759 -1.457 RESID 71 (I): H 9.522 9.522 8.341 1.181 RESID 72 (S): N 121.741 121.741 119.529 2.212 RESID 72 (S): HA 4.920 4.920 5.053 -0.133 RESID 72 (S): C 172.157 172.157 172.809 -0.652 RESID 72 (S): CA 57.730 57.730 56.929 0.801 RESID 72 (S): CB 65.634 65.634 65.828 -0.194 RESID 72 (S): H 8.760 8.760 8.315 0.445 RESID 73 (Y): N 118.245 118.245 117.159 1.086 RESID 73 (Y): HA 5.721 5.721 4.959 0.762 RESID 73 (Y): C 173.231 173.231 173.377 -0.146 RESID 73 (Y): CA 56.230 56.230 57.334 -1.104 RESID 73 (Y): CB 42.383 42.383 40.708 1.675 RESID 73 (Y): H 8.275 8.275 8.552 -0.277 RESID 74 (D): N 120.379 120.379 119.089 1.290 RESID 74 (D): HA 5.055 5.055 4.622 0.433 RESID 74 (D): C 174.827 174.827 174.139 0.688 RESID 74 (D): CA 53.601 53.601 53.435 0.166 RESID 74 (D): CB 45.640 45.640 45.399 0.241 RESID 74 (D): H 9.332 9.332 8.596 0.736 RESID 75 (I): HA 4.584 4.584 4.233 0.351 RESID 75 (I): C 177.411 177.411 175.215 2.196 RESID 75 (I): CA 59.209 59.209 61.304 -2.095 RESID 75 (I): CB 40.768 40.768 39.283 1.485 RESID 75 (I): H 7.501 7.501 8.333 -0.832 RESID 76 (S): N 117.836 117.836 125.080 -7.244 RESID 76 (S): HA 5.450 5.450 4.689 0.761 RESID 76 (S): C 173.767 173.767 173.002 0.765 RESID 76 (S): CA 57.758 57.758 57.204 0.554 RESID 76 (S): CB 64.462 64.462 62.502 1.960 RESID 76 (S): H 9.050 9.050 8.547 0.503 RESID 77 (T): N 117.435 117.435 118.597 -1.162 RESID 77 (T): HA 4.959 4.959 4.108 0.851 RESID 77 (T): C 172.636 172.636 173.542 -0.906 RESID 77 (T): CA 58.870 58.870 62.716 -3.846 RESID 77 (T): CB 69.935 69.935 67.687 2.248 RESID 77 (T): H 8.601 8.601 8.052 0.549 RESID 78 (P): C 179.328 179.328 176.908 2.420 RESID 78 (P): CA 63.483 63.483 64.769 -1.286 RESID 78 (P): CB 32.162 32.162 31.872 0.290 RESID 79 (I): N 120.707 120.707 115.860 4.847 RESID 79 (I): HA 4.621 4.621 4.267 0.354 RESID 79 (I): C 177.212 177.212 175.260 1.952 RESID 79 (I): CA 65.921 65.921 60.683 5.238 RESID 79 (I): CB 37.468 37.468 37.380 0.088 RESID 79 (I): H 8.227 8.227 7.790 0.437 RESID 80 (N): N 118.168 118.168 119.820 -1.652 RESID 80 (N): HA 4.430 4.430 4.752 -0.322 RESID 80 (N): C 178.172 178.172 173.714 4.458 RESID 80 (N): CA 56.763 56.763 52.824 3.939 RESID 80 (N): CB 38.087 38.087 40.541 -2.454 RESID 80 (N): H 8.466 8.466 7.506 0.960 RESID 81 (F): N 129.059 129.059 116.390 12.669 RESID 81 (F): C 174.016 174.016 173.793 0.223 RESID 81 (F): CA 54.819 54.819 56.481 -1.662 RESID 81 (F): CB 39.773 39.773 42.389 -2.616 RESID 81 (F): H 9.152 9.152 7.718 1.434 RESID 82 (L): N 124.640 124.640 120.381 4.259 RESID 82 (L): HA 4.993 4.993 4.611 0.382 RESID 82 (L): C 173.695 173.695 175.512 -1.817 RESID 82 (L): CA 53.750 53.750 53.859 -0.109 RESID 82 (L): CB 44.936 44.936 43.123 1.813 RESID 82 (L): H 9.147 9.147 8.384 0.763 RESID 83 (C): N 126.066 126.066 123.227 2.839 RESID 83 (C): HA 5.238 5.238 4.500 0.738 RESID 83 (C): C 173.733 173.733 173.100 0.633 RESID 83 (C): CA 56.361 56.361 57.561 -1.200 RESID 83 (C): CB 28.374 28.374 28.551 -0.177 RESID 83 (C): H 9.065 9.065 8.537 0.528 RESID 84 (I): N 126.110 126.110 128.047 -1.937 RESID 84 (I): HA 4.359 4.359 4.411 -0.052 RESID 84 (I): C 174.745 174.745 174.685 0.060 RESID 84 (I): CA 60.519 60.519 60.450 0.069 RESID 84 (I): CB 40.358 40.358 39.316 1.042 RESID 84 (I): H 9.426 9.426 8.103 1.323 RESID 85 (F): N 126.315 126.315 127.421 -1.106 RESID 85 (F): HA 5.019 5.019 4.919 0.100 RESID 85 (F): C 175.358 175.358 174.918 0.440 RESID 85 (F): CA 57.731 57.731 56.673 1.058 RESID 85 (F): CB 38.742 38.742 40.927 -2.185 RESID 85 (F): H 8.337 8.337 8.259 0.078 RESID 86 (I): N 126.561 126.561 126.830 -0.269 RESID 86 (I): HA 4.903 4.903 4.718 0.185 RESID 86 (I): C 173.967 173.967 173.466 0.501 RESID 86 (I): CA 55.386 55.386 57.180 -1.794 RESID 86 (I): CB 38.811 38.811 40.147 -1.336 RESID 86 (I): H 9.161 9.161 8.707 0.454 RESID 87 (P): HA 5.022 5.022 4.914 0.108 RESID 87 (P): C 177.938 177.938 175.795 2.143 RESID 87 (P): CA 62.508 62.508 62.307 0.201 RESID 87 (P): CB 32.534 32.534 31.818 0.716 RESID 88 (T): N 113.282 113.282 117.807 -4.525 RESID 88 (T): HA 4.486 4.486 4.673 -0.187 RESID 88 (T): C 176.082 176.082 174.417 1.665 RESID 88 (T): CA 60.306 60.306 59.530 0.776 RESID 88 (T): CB 66.727 66.727 71.498 -4.771 RESID 88 (T): H 8.003 8.003 7.942 0.061 RESID 89 (L): N 122.317 122.317 128.339 -6.022 RESID 89 (L): HA 4.009 4.009 4.482 -0.473 RESID 89 (L): C 175.776 175.776 176.531 -0.755 RESID 89 (L): CA 53.969 53.969 55.704 -1.735 RESID 89 (L): CB 41.996 41.996 43.104 -1.108 RESID 89 (L): H 7.822 7.822 8.760 -0.938 RESID 90 (F): N 114.801 114.801 117.569 -2.768 RESID 90 (F): HA 5.560 5.560 4.239 1.321 RESID 90 (F): C 175.869 175.869 174.084 1.785 RESID 90 (F): CA 55.096 55.096 58.980 -3.884 RESID 90 (F): CB 40.107 40.107 38.523 1.584 RESID 90 (F): H 7.110 7.110 7.625 -0.515 RESID 91 (D): N 127.244 127.244 124.921 2.323 RESID 91 (D): HA 4.557 4.557 4.155 0.402 RESID 91 (D): C 175.684 175.684 174.996 0.688 RESID 91 (D): CA 52.969 52.969 54.662 -1.693 RESID 91 (D): CB 42.216 42.216 41.475 0.741 RESID 91 (D): H 9.852 9.852 8.089 1.763 RESID 92 (M): N 113.730 113.730 119.016 -5.286 RESID 92 (M): HA 4.278 4.278 4.615 -0.337 RESID 92 (M): C 177.571 177.571 174.826 2.745 RESID 92 (M): CA 58.815 58.815 55.148 3.667 RESID 92 (M): CB 32.010 32.010 32.692 -0.682 RESID 92 (M): H 8.574 8.574 8.270 0.304 RESID 93 (N): N 115.175 115.175 118.106 -2.931 RESID 93 (N): HA 4.749 4.749 4.771 -0.022 RESID 93 (N): C 176.300 176.300 175.057 1.243 RESID 93 (N): CA 55.193 55.193 53.231 1.962 RESID 93 (N): CB 39.426 39.426 39.301 0.125 RESID 93 (N): H 8.576 8.576 8.065 0.511 RESID 94 (N): N 119.005 119.005 116.702 2.303 RESID 94 (N): HA 5.191 5.191 4.558 0.633 RESID 94 (N): C 177.230 177.230 174.443 2.787 RESID 94 (N): CA 52.631 52.631 54.045 -1.414 RESID 94 (N): CB 38.093 38.093 37.297 0.796 RESID 94 (N): H 8.049 8.049 8.332 -0.283 RESID 95 (M): N 117.771 117.771 112.662 5.109 RESID 95 (M): HA 4.048 4.048 4.061 -0.013 RESID 95 (M): C 178.005 178.005 174.970 3.035 RESID 95 (M): CA 58.275 58.275 56.197 2.078 RESID 95 (M): CB 32.327 32.327 30.422 1.905 RESID 95 (M): H 7.489 7.489 8.379 -0.890 RESID 96 (D): N 115.629 115.629 119.119 -3.490 RESID 96 (D): HA 4.603 4.603 4.882 -0.279 RESID 96 (D): C 175.593 175.593 175.321 0.272 RESID 96 (D): CA 54.940 54.940 54.688 0.252 RESID 96 (D): CB 39.445 39.445 41.105 -1.660 RESID 96 (D): H 7.777 7.777 8.193 -0.416 RESID 97 (L): N 116.343 116.343 119.156 -2.813 RESID 97 (L): HA 4.617 4.617 4.772 -0.155 RESID 97 (L): C 174.835 174.835 178.006 -3.171 RESID 97 (L): CA 54.433 54.433 55.778 -1.345 RESID 97 (L): CB 39.082 39.082 42.580 -3.498 RESID 97 (L): H 8.027 8.027 7.677 0.350 RESID 98 (L): N 118.769 118.769 121.377 -2.608 RESID 98 (L): HA 3.364 3.364 4.184 -0.820 RESID 98 (L): C 177.586 177.586 178.250 -0.664 RESID 98 (L): CA 57.219 57.219 56.988 0.231 RESID 98 (L): CB 39.100 39.100 41.348 -2.248 RESID 98 (L): H 7.798 7.798 8.360 -0.562 RESID 99 (K): N 117.567 117.567 119.622 -2.055 RESID 99 (K): HA 3.416 3.416 3.983 -0.567 RESID 99 (K): C 177.639 177.639 178.571 -0.932 RESID 99 (K): CA 60.833 60.833 59.993 0.840 RESID 99 (K): CB 32.044 32.044 32.066 -0.022 RESID 99 (K): H 7.603 7.603 8.679 -1.076 RESID 100 (Q): N 114.564 114.564 117.419 -2.855 RESID 100 (Q): HA 3.812 3.812 4.211 -0.399 RESID 100 (Q): C 178.165 178.165 177.851 0.314 RESID 100 (Q): CA 58.784 58.784 58.447 0.337 RESID 100 (Q): CB 27.483 27.483 28.546 -1.063 RESID 100 (Q): H 7.625 7.625 7.681 -0.056 RESID 101 (A): N 121.499 121.499 124.549 -3.050 RESID 101 (A): HA 3.288 3.288 4.134 -0.846 RESID 101 (A): C 178.865 178.865 179.661 -0.796 RESID 101 (A): CA 54.964 54.964 54.923 0.041 RESID 101 (A): CB 17.861 17.861 18.521 -0.660 RESID 101 (A): H 7.355 7.355 7.608 -0.253 RESID 102 (L): N 115.061 115.061 118.372 -3.311 RESID 102 (L): HA 4.766 4.766 4.103 0.663 RESID 102 (L): C 179.324 179.324 179.025 0.299 RESID 102 (L): CA 57.496 57.496 57.357 0.139 RESID 102 (L): CB 41.728 41.728 42.144 -0.416 RESID 102 (L): H 7.941 7.941 8.673 -0.732 RESID 103 (L): N 115.920 115.920 120.228 -4.308 RESID 103 (L): HA 4.837 4.837 4.143 0.694 RESID 103 (L): C 178.500 178.500 179.000 -0.500 RESID 103 (L): CA 54.889 54.889 57.930 -3.041 RESID 103 (L): CB 43.766 43.766 42.303 1.463 RESID 103 (L): H 8.266 8.266 7.415 0.851 RESID 105 (L): HA 4.635 4.635 4.104 0.531 RESID 105 (L): C 175.743 175.743 178.111 -2.368 RESID 105 (L): CA 58.097 58.097 58.645 -0.548 RESID 105 (L): CB 38.778 38.778 40.479 -1.701 RESID 106 (H): N 122.167 122.167 119.822 2.345 RESID 106 (H): HA 4.266 4.266 4.049 0.217 RESID 106 (H): CA 57.114 57.114 60.493 -3.379 RESID 106 (H): CB 30.125 30.125 30.258 -0.133 RESID 106 (H): H 8.252 8.252 7.725 0.527 RESID 107 (N): C 179.694 179.694 177.544 2.150 RESID 107 (N): CA 58.331 58.331 57.124 1.207 RESID 107 (N): CB 41.997 41.997 38.367 3.630 RESID 108 (D): N 122.462 122.462 119.409 3.053 RESID 108 (D): C 179.328 179.328 177.036 2.292 RESID 108 (D): CA 57.689 57.689 56.906 0.783 RESID 108 (D): CB 42.040 42.040 41.118 0.922 RESID 108 (D): H 8.174 8.174 7.691 0.483 RESID 109 (L): N 115.664 115.664 117.104 -1.440 RESID 109 (L): HA 4.852 4.852 4.310 0.542 RESID 109 (L): C 178.510 178.510 177.595 0.915 RESID 109 (L): CA 55.154 55.154 55.184 -0.030 RESID 109 (L): CB 44.148 44.148 42.571 1.577 RESID 109 (L): H 8.380 8.380 7.374 1.006 RESID 110 (H): N 118.905 118.905 118.620 0.285 RESID 110 (H): HA 3.910 3.910 4.120 -0.210 RESID 110 (H): C 176.152 176.152 176.283 -0.131 RESID 110 (H): CA 61.012 61.012 57.918 3.094 RESID 110 (H): CB 28.112 28.112 30.290 -2.178 RESID 110 (H): H 8.518 8.518 8.282 0.236 RESID 111 (E): N 117.923 117.923 116.800 1.123 RESID 111 (E): HA 3.731 3.731 4.088 -0.357 RESID 111 (E): C 176.596 176.596 176.528 0.068 RESID 111 (E): CA 58.394 58.394 57.875 0.519 RESID 111 (E): CB 29.044 29.044 31.216 -2.172 RESID 111 (E): H 8.018 8.018 7.932 0.086 RESID 112 (Y): N 114.607 114.607 115.485 -0.878 RESID 112 (Y): HA 4.437 4.437 4.346 0.091 RESID 112 (Y): C 174.448 174.448 174.892 -0.444 RESID 112 (Y): CA 57.772 57.772 59.181 -1.409 RESID 112 (Y): CB 39.987 39.987 39.679 0.308 RESID 112 (Y): H 7.905 7.905 7.769 0.136 RESID 113 (V): N 118.003 118.003 120.582 -2.579 RESID 113 (V): HA 4.106 4.106 3.700 0.406 RESID 113 (V): C 175.134 175.134 174.729 0.405 RESID 113 (V): CA 62.687 62.687 63.742 -1.055 RESID 113 (V): CB 34.228 34.228 31.344 2.884 RESID 113 (V): H 6.976 6.976 8.406 -1.430 N HA C CA CB H RESID 28 (K): -5.909 0.673 0.245 -0.382 1.070 -0.733 RESID 29 (Q): -2.372 0.002 0.330 1.140 -0.485 0.819 RESID 30 (E): 2.744 -0.511 -1.750 0.896 -0.874 0.702 RESID 31 (L): 5.859 -0.336 -4.484 -0.415 -1.238 0.888 RESID 32 (I): -1.442 1.372 0.406 -1.738 -0.541 0.563 RESID 33 (L): ----- -0.560 4.127 3.262 -2.474 ----- RESID 34 (V): 4.653 -0.790 3.550 3.689 3.584 -0.702 RESID 35 (L): -7.051 -0.416 -0.238 4.080 -1.526 -0.943 RESID 36 (K): -4.140 ----- 2.145 2.846 -1.832 -1.058 RESID 37 (G): 2.625 ----- 0.229 2.684 ----- 0.276 RESID 38 (E): -3.903 -0.121 1.511 0.964 -0.468 0.350 RESID 39 (L): -0.578 -0.264 0.068 0.236 -0.139 -0.391 RESID 40 (D): -1.484 -0.087 3.291 -2.099 -0.625 0.015 RESID 41 (L): 3.875 -0.447 -0.125 1.519 -3.236 1.555 RESID 42 (H): -7.135 0.191 1.564 -0.496 0.520 -0.217 RESID 43 (S): -2.949 -0.164 -0.401 0.108 1.123 -1.271 RESID 44 (K): -4.499 ----- -0.368 0.559 -2.426 -0.082 RESID 45 (N): 0.976 0.090 0.230 -0.279 -0.049 0.187 RESID 46 (M): -0.885 0.113 1.007 -3.495 -2.590 -0.538 RESID 47 (K): 1.951 -0.086 0.574 1.014 -0.393 0.717 RESID 48 (N): -1.210 -0.609 -0.018 0.114 -0.254 -0.168 RESID 49 (V): 0.498 0.051 -0.788 0.752 1.465 0.303 RESID 50 (I): 1.069 0.692 1.237 -5.934 3.850 0.409 RESID 51 (N): -0.726 -0.435 0.746 0.419 -0.507 -0.037 RESID 52 (N): -0.100 -0.159 -0.157 0.773 -0.868 0.524 RESID 53 (A): -0.143 0.540 1.321 -0.563 -0.291 -1.000 RESID 54 (K): 1.518 -0.305 0.012 1.238 -0.365 0.733 RESID 55 (K): -0.764 -0.215 0.817 0.976 -0.239 0.604 RESID 56 (N): 1.447 0.120 1.807 0.015 -1.004 -0.364 RESID 57 (L): 1.820 0.370 -0.640 0.051 0.496 0.520 RESID 58 (E): 1.470 0.102 -0.950 1.947 1.689 0.625 RESID 59 (K): -2.121 0.548 -0.324 0.829 0.601 0.887 RESID 60 (Y): 2.136 -0.114 0.109 2.550 0.135 0.110 RESID 61 (F): -1.686 -0.057 1.512 1.401 -2.154 0.681 RESID 62 (K): 0.529 0.144 -0.116 1.028 0.375 0.028 RESID 63 (E): -0.900 -0.297 -0.576 -0.137 -1.111 -0.315 RESID 64 (H): -3.511 -0.233 -1.525 2.280 1.464 -0.833 RESID 65 (F): 1.500 0.916 1.416 -4.122 1.958 -0.143 RESID 66 (K): 3.275 0.431 3.586 3.392 -1.436 0.406 RESID 67 (E): -7.328 0.131 1.028 1.805 -2.631 0.686 RESID 68 (F): 1.403 -0.507 -0.367 1.982 0.520 -0.655 RESID 69 (D): 3.548 -0.110 -0.848 0.597 -1.373 -0.548 RESID 70 (K): -9.549 -0.254 0.575 0.941 -0.119 -1.035 RESID 71 (I): 4.150 0.360 0.557 -1.305 -1.457 1.181 RESID 72 (S): 2.212 -0.133 -0.652 0.801 -0.194 0.445 RESID 73 (Y): 1.086 0.762 -0.146 -1.104 1.675 -0.277 RESID 74 (D): 1.290 0.433 0.688 0.166 0.241 0.736 RESID 75 (I): ----- 0.351 2.196 -2.095 1.485 -0.832 RESID 76 (S): -7.244 0.761 0.765 0.554 1.960 0.503 RESID 77 (T): -1.162 0.851 -0.906 -3.846 2.248 0.549 RESID 78 (P): ----- ----- 2.420 -1.286 0.290 ----- RESID 79 (I): 4.847 0.354 1.952 5.238 0.088 0.437 RESID 80 (N): -1.652 -0.322 4.458 3.939 -2.454 0.960 RESID 81 (F): 12.669 ----- 0.223 -1.662 -2.616 1.434 RESID 82 (L): 4.259 0.382 -1.817 -0.109 1.813 0.763 RESID 83 (C): 2.839 0.738 0.633 -1.200 -0.177 0.528 RESID 84 (I): -1.937 -0.052 0.060 0.069 1.042 1.323 RESID 85 (F): -1.106 0.100 0.440 1.058 -2.185 0.078 RESID 86 (I): -0.269 0.185 0.501 -1.794 -1.336 0.454 RESID 87 (P): ----- 0.108 2.143 0.201 0.716 ----- RESID 88 (T): -4.525 -0.187 1.665 0.776 -4.771 0.061 RESID 89 (L): -6.022 -0.473 -0.755 -1.735 -1.108 -0.938 RESID 90 (F): -2.768 1.321 1.785 -3.884 1.584 -0.515 RESID 91 (D): 2.323 0.402 0.688 -1.693 0.741 1.763 RESID 92 (M): -5.286 -0.337 2.745 3.667 -0.682 0.304 RESID 93 (N): -2.931 -0.022 1.243 1.962 0.125 0.511 RESID 94 (N): 2.303 0.633 2.787 -1.414 0.796 -0.283 RESID 95 (M): 5.109 -0.013 3.035 2.078 1.905 -0.890 RESID 96 (D): -3.490 -0.279 0.272 0.252 -1.660 -0.416 RESID 97 (L): -2.813 -0.155 -3.171 -1.345 -3.498 0.350 RESID 98 (L): -2.608 -0.820 -0.664 0.231 -2.248 -0.562 RESID 99 (K): -2.055 -0.567 -0.932 0.840 -0.022 -1.076 RESID 100 (Q): -2.855 -0.399 0.314 0.337 -1.063 -0.056 RESID 101 (A): -3.050 -0.846 -0.796 0.041 -0.660 -0.253 RESID 102 (L): -3.311 0.663 0.299 0.139 -0.416 -0.732 RESID 103 (L): -4.308 0.694 -0.500 -3.041 1.463 0.851 RESID 105 (L): ----- 0.531 -2.368 -0.548 -1.701 ----- RESID 106 (H): 2.345 0.217 ----- -3.379 -0.133 0.527 RESID 107 (N): ----- ----- 2.150 1.207 3.630 ----- RESID 108 (D): 3.053 ----- 2.292 0.783 0.922 0.483 RESID 109 (L): -1.440 0.542 0.915 -0.030 1.577 1.006 RESID 110 (H): 0.285 -0.210 -0.131 3.094 -2.178 0.236 RESID 111 (E): 1.123 -0.357 0.068 0.519 -2.172 0.086 RESID 112 (Y): -0.878 0.091 -0.444 -1.409 0.308 0.136 RESID 113 (V): -2.579 0.406 0.405 -1.055 2.884 -1.430 DATA CS_STAT_INFO N RMS: 3.642 ppm Count: 79 Average Difference: 0.530 +/- 3.626 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 79 Average Difference: -0.060 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 1.629 ppm Count: 85 Average Difference: -0.558 +/- 1.539 ppm DATA CS_STAT_INFO CA RMS: 1.999 ppm Count: 86 Average Difference: -0.262 +/- 1.993 ppm DATA CS_STAT_INFO CB RMS: 1.662 ppm Count: 85 Average Difference: 0.221 +/- 1.657 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 80 Average Difference: -0.112 +/- 0.703 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.922 -0.583 RESID 27 (S): C 175.743 175.743 173.154 2.589 RESID 27 (S): CA 60.497 60.497 57.943 2.554 RESID 27 (S): CB 63.659 63.659 65.431 -1.772 RESID 28 (K): N 118.099 118.099 124.497 -6.398 RESID 28 (K): HA 5.218 5.218 4.558 0.660 RESID 28 (K): C 175.699 175.699 175.615 0.084 RESID 28 (K): CA 55.545 55.545 55.831 -0.286 RESID 28 (K): CB 35.913 35.913 33.735 2.178 RESID 28 (K): H 7.785 7.785 8.668 -0.883 RESID 29 (Q): N 122.481 122.481 123.278 -0.797 RESID 29 (Q): HA 4.738 4.738 4.674 0.064 RESID 29 (Q): C 174.277 174.277 173.618 0.659 RESID 29 (Q): CA 55.525 55.525 54.207 1.318 RESID 29 (Q): CB 32.870 32.870 33.227 -0.357 RESID 29 (Q): H 9.283 9.283 8.420 0.863 RESID 30 (E): N 122.881 122.881 121.493 1.388 RESID 30 (E): HA 4.276 4.276 4.632 -0.356 RESID 30 (E): C 173.313 173.313 174.600 -1.287 RESID 30 (E): CA 55.954 55.954 54.503 1.451 RESID 30 (E): CB 31.054 31.054 31.571 -0.517 RESID 30 (E): H 9.188 9.188 8.399 0.789 RESID 31 (L): N 130.328 130.328 123.675 6.653 RESID 31 (L): HA 4.293 4.293 4.615 -0.322 RESID 31 (L): C 171.909 171.909 175.523 -3.614 RESID 31 (L): CA 53.281 53.281 53.940 -0.659 RESID 31 (L): CB 42.450 42.450 45.607 -3.157 RESID 31 (L): H 9.016 9.016 8.548 0.468 RESID 32 (I): N 120.632 120.632 122.298 -1.666 RESID 32 (I): HA 5.528 5.528 4.874 0.654 RESID 32 (I): C 175.735 175.735 175.225 0.510 RESID 32 (I): CA 59.224 59.224 58.928 0.296 RESID 32 (I): CB 36.625 36.625 37.297 -0.672 RESID 32 (I): H 8.738 8.738 8.476 0.263 RESID 33 (L): HA 3.997 3.997 4.752 -0.755 RESID 33 (L): C 180.030 180.030 175.731 4.299 RESID 33 (L): CA 58.333 58.333 54.345 3.988 RESID 33 (L): CB 41.433 41.433 44.572 -3.139 RESID 34 (V): N 124.025 124.025 120.157 3.868 RESID 34 (V): HA 3.617 3.617 3.643 -0.026 RESID 34 (V): C 178.222 178.222 174.500 3.722 RESID 34 (V): CA 66.122 66.122 62.909 3.213 RESID 34 (V): CB 37.942 37.942 31.746 6.196 RESID 34 (V): H 7.751 7.751 8.302 -0.551 RESID 35 (L): N 120.009 120.009 127.441 -7.432 RESID 35 (L): HA 4.276 4.276 4.625 -0.349 RESID 35 (L): C 175.855 175.855 177.431 -1.576 RESID 35 (L): CA 57.375 57.375 56.344 1.031 RESID 35 (L): CB 43.089 43.089 42.598 0.491 RESID 35 (L): H 7.532 7.532 8.220 -0.688 RESID 36 (K): N 115.805 115.805 119.028 -3.223 RESID 36 (K): C 178.903 178.903 176.822 2.081 RESID 36 (K): CA 58.347 58.347 59.269 -0.922 RESID 36 (K): CB 32.903 32.903 32.484 0.418 RESID 36 (K): H 7.501 7.501 8.180 -0.679 RESID 37 (G): N 110.626 110.626 105.233 5.393 RESID 37 (G): C 174.865 174.865 172.972 1.893 RESID 37 (G): CA 47.466 47.466 44.669 2.797 RESID 37 (G): H 8.811 8.811 7.631 1.180 RESID 38 (E): N 116.098 116.098 118.796 -2.698 RESID 38 (E): HA 4.302 4.302 4.022 0.280 RESID 38 (E): C 176.681 176.681 174.897 1.784 RESID 38 (E): CA 57.184 57.184 56.625 0.559 RESID 38 (E): CB 28.829 28.829 29.497 -0.668 RESID 38 (E): H 8.763 8.763 7.864 0.899 RESID 39 (L): N 119.439 119.439 120.715 -1.276 RESID 39 (L): HA 4.266 4.266 4.542 -0.276 RESID 39 (L): C 176.016 176.016 175.352 0.664 RESID 39 (L): CA 54.725 54.725 53.872 0.853 RESID 39 (L): CB 43.602 43.602 43.920 -0.319 RESID 39 (L): H 7.167 7.167 7.929 -0.762 RESID 40 (D): N 120.105 120.105 120.923 -0.818 RESID 40 (D): HA 4.728 4.728 4.821 -0.093 RESID 40 (D): C 178.198 178.198 175.541 2.657 RESID 40 (D): CA 52.190 52.190 53.852 -1.662 RESID 40 (D): CB 40.557 40.557 41.791 -1.234 RESID 40 (D): H 8.596 8.596 8.497 0.099 RESID 41 (L): N 125.023 125.023 123.398 1.625 RESID 41 (L): HA 3.753 3.753 4.339 -0.586 RESID 41 (L): C 175.113 175.113 177.023 -1.910 RESID 41 (L): CA 56.667 56.667 55.586 1.081 RESID 41 (L): CB 39.849 39.849 42.145 -2.296 RESID 41 (L): H 9.029 9.029 8.673 0.356 RESID 42 (H): N 113.184 113.184 117.854 -4.670 RESID 42 (H): HA 4.524 4.524 4.768 -0.244 RESID 42 (H): C 175.855 175.855 174.677 1.178 RESID 42 (H): CA 55.916 55.916 55.271 0.645 RESID 42 (H): CB 30.137 30.137 30.183 -0.046 RESID 42 (H): H 8.065 8.065 8.331 -0.266 RESID 43 (S): N 116.013 116.013 113.083 2.930 RESID 43 (S): HA 4.524 4.524 4.098 0.426 RESID 43 (S): C 174.426 174.426 175.443 -1.017 RESID 43 (S): CA 58.206 58.206 58.816 -0.610 RESID 43 (S): CB 65.517 65.517 62.261 3.256 RESID 43 (S): H 7.511 7.511 8.257 -0.746 RESID 44 (K): N 123.332 123.332 119.375 3.957 RESID 44 (K): C 177.791 177.791 177.966 -0.175 RESID 44 (K): CA 59.456 59.456 59.074 0.382 RESID 44 (K): CB 30.172 30.172 32.525 -2.353 RESID 44 (K): H 8.846 8.846 8.234 0.612 RESID 45 (N): N 118.501 118.501 116.793 1.708 RESID 45 (N): HA 4.470 4.470 4.374 0.096 RESID 45 (N): C 177.817 177.817 177.533 0.284 RESID 45 (N): CA 56.928 56.928 56.719 0.209 RESID 45 (N): CB 38.404 38.404 38.268 0.136 RESID 45 (N): H 8.545 8.545 8.410 0.135 RESID 46 (M): N 116.171 116.171 117.938 -1.767 RESID 46 (M): HA 4.471 4.471 4.465 0.006 RESID 46 (M): C 178.964 178.964 177.898 1.066 RESID 46 (M): CA 55.467 55.467 59.077 -3.610 RESID 46 (M): CB 29.707 29.707 32.380 -2.674 RESID 46 (M): H 7.379 7.379 7.789 -0.410 RESID 47 (K): N 121.054 121.054 116.935 4.119 RESID 47 (K): HA 3.884 3.884 4.143 -0.259 RESID 47 (K): C 179.310 179.310 178.744 0.566 RESID 47 (K): CA 60.339 60.339 58.404 1.935 RESID 47 (K): CB 31.750 31.750 31.697 0.053 RESID 47 (K): H 8.450 8.450 7.698 0.752 RESID 48 (N): N 117.137 117.137 118.778 -1.641 RESID 48 (N): HA 3.881 3.881 4.545 -0.664 RESID 48 (N): C 177.733 177.733 177.280 0.453 RESID 48 (N): CA 56.540 56.540 55.587 0.953 RESID 48 (N): CB 38.333 38.333 38.390 -0.057 RESID 48 (N): H 7.896 7.896 7.745 0.151 RESID 49 (V): N 121.225 121.225 120.387 0.838 RESID 49 (V): HA 3.679 3.679 3.550 0.129 RESID 49 (V): C 176.675 176.675 177.087 -0.412 RESID 49 (V): CA 66.434 66.434 66.486 -0.051 RESID 49 (V): CB 32.069 32.069 31.505 0.564 RESID 49 (V): H 7.869 7.869 7.533 0.336 RESID 50 (I): N 120.523 120.523 119.098 1.425 RESID 50 (I): HA 4.250 4.250 3.408 0.842 RESID 50 (I): C 179.831 179.831 177.451 2.380 RESID 50 (I): CA 57.940 57.940 64.651 -6.711 RESID 50 (I): CB 40.112 40.112 37.812 2.300 RESID 50 (I): H 8.093 8.093 7.505 0.588 RESID 51 (N): N 117.280 117.280 118.047 -0.767 RESID 51 (N): HA 4.019 4.019 4.452 -0.433 RESID 51 (N): C 178.496 178.496 177.562 0.934 RESID 51 (N): CA 56.612 56.612 56.342 0.271 RESID 51 (N): CB 38.355 38.355 38.185 0.170 RESID 51 (N): H 7.953 7.953 7.721 0.232 RESID 52 (N): N 118.893 118.893 119.522 -0.629 RESID 52 (N): HA 4.415 4.415 4.547 -0.132 RESID 52 (N): C 176.434 176.434 177.273 -0.839 RESID 52 (N): CA 56.770 56.770 56.021 0.749 RESID 52 (N): CB 38.353 38.353 38.373 -0.020 RESID 52 (N): H 8.347 8.347 7.805 0.542 RESID 53 (A): N 122.291 122.291 122.336 -0.045 RESID 53 (A): HA 4.514 4.514 4.071 0.443 RESID 53 (A): C 180.689 180.689 179.694 0.995 RESID 53 (A): CA 54.901 54.901 55.104 -0.203 RESID 53 (A): CB 17.901 17.901 18.198 -0.297 RESID 53 (A): H 7.706 7.706 8.781 -1.075 RESID 54 (K): N 119.091 119.091 117.985 1.106 RESID 54 (K): HA 3.837 3.837 4.013 -0.176 RESID 54 (K): C 178.066 178.066 178.572 -0.506 RESID 54 (K): CA 60.306 60.306 59.668 0.638 RESID 54 (K): CB 32.088 32.088 32.338 -0.250 RESID 54 (K): H 8.375 8.375 7.556 0.819 RESID 55 (K): N 119.370 119.370 120.002 -0.632 RESID 55 (K): HA 3.873 3.873 3.913 -0.040 RESID 55 (K): C 179.819 179.819 178.836 0.983 RESID 55 (K): CA 60.286 60.286 59.926 0.360 RESID 55 (K): CB 31.990 31.990 32.396 -0.406 RESID 55 (K): H 8.259 8.259 7.644 0.615 RESID 56 (N): N 119.303 119.303 118.065 1.238 RESID 56 (N): HA 4.409 4.409 4.241 0.168 RESID 56 (N): C 178.899 178.899 177.300 1.599 RESID 56 (N): CA 55.740 55.740 56.156 -0.416 RESID 56 (N): CB 37.103 37.103 38.083 -0.980 RESID 56 (N): H 8.235 8.235 8.062 0.173 RESID 57 (L): N 123.252 123.252 121.718 1.534 RESID 57 (L): HA 4.682 4.682 4.380 0.302 RESID 57 (L): C 178.541 178.541 179.510 -0.969 RESID 57 (L): CA 58.199 58.199 58.314 -0.115 RESID 57 (L): CB 42.626 42.626 41.293 1.333 RESID 57 (L): H 8.210 8.210 7.865 0.345 RESID 58 (E): N 118.795 118.795 117.956 0.839 RESID 58 (E): HA 4.003 4.003 4.081 -0.078 RESID 58 (E): C 177.333 177.333 179.208 -1.875 RESID 58 (E): CA 61.145 61.145 59.352 1.793 RESID 58 (E): CB 30.312 30.312 29.337 0.975 RESID 58 (E): H 8.846 8.846 8.294 0.552 RESID 59 (K): N 118.325 118.325 119.319 -0.994 RESID 59 (K): HA 4.475 4.475 3.928 0.547 RESID 59 (K): C 178.428 178.428 179.154 -0.726 RESID 59 (K): CA 60.145 60.145 59.181 0.964 RESID 59 (K): CB 32.688 32.688 32.098 0.590 RESID 59 (K): H 8.373 8.373 8.091 0.282 RESID 60 (Y): N 119.345 119.345 117.467 1.878 RESID 60 (Y): HA 4.327 4.327 4.418 -0.091 RESID 60 (Y): C 178.899 178.899 178.155 0.744 RESID 60 (Y): CA 62.394 62.394 60.587 1.806 RESID 60 (Y): CB 38.294 38.294 38.235 0.059 RESID 60 (Y): H 7.532 7.532 7.333 0.199 RESID 61 (F): N 118.931 118.931 120.501 -1.570 RESID 61 (F): HA 4.328 4.328 4.426 -0.098 RESID 61 (F): C 178.450 178.450 177.175 1.275 RESID 61 (F): CA 62.394 62.394 59.843 2.551 RESID 61 (F): CB 37.923 37.923 39.085 -1.162 RESID 61 (F): H 8.607 8.607 8.141 0.466 RESID 62 (K): N 118.337 118.337 118.524 -0.187 RESID 62 (K): HA 4.302 4.302 3.817 0.485 RESID 62 (K): C 178.333 178.333 177.896 0.437 RESID 62 (K): CA 59.311 59.311 58.056 1.255 RESID 62 (K): CB 32.849 32.849 32.304 0.544 RESID 62 (K): H 8.615 8.615 8.353 0.262 RESID 63 (E): N 116.360 116.360 117.184 -0.824 RESID 63 (E): HA 3.926 3.926 4.234 -0.308 RESID 63 (E): C 177.317 177.317 177.786 -0.469 RESID 63 (E): CA 58.316 58.316 58.011 0.305 RESID 63 (E): CB 29.356 29.356 31.454 -2.098 RESID 63 (E): H 7.547 7.547 7.762 -0.215 RESID 64 (H): N 113.580 113.580 116.750 -3.170 RESID 64 (H): HA 4.421 4.421 4.779 -0.358 RESID 64 (H): C 173.911 173.911 174.879 -0.968 RESID 64 (H): CA 58.082 58.082 55.762 2.320 RESID 64 (H): CB 31.835 31.835 30.734 1.101 RESID 64 (H): H 7.013 7.013 8.498 -1.485 RESID 65 (F): N 119.434 119.434 117.028 2.406 RESID 65 (F): HA 4.936 4.936 4.072 0.864 RESID 65 (F): C 175.232 175.232 175.517 -0.285 RESID 65 (F): CA 57.223 57.223 59.459 -2.236 RESID 65 (F): CB 40.362 40.362 37.299 3.063 RESID 65 (F): H 8.340 8.340 8.137 0.203 RESID 66 (K): N 123.217 123.217 118.577 4.640 RESID 66 (K): HA 4.288 4.288 4.663 -0.375 RESID 66 (K): C 177.685 177.685 175.486 2.199 RESID 66 (K): CA 58.798 58.798 56.036 2.762 RESID 66 (K): CB 32.473 32.473 34.689 -2.216 RESID 66 (K): H 8.590 8.590 8.016 0.574 RESID 67 (E): N 117.085 117.085 118.825 -1.740 RESID 67 (E): HA 4.361 4.361 4.305 0.056 RESID 67 (E): C 175.770 175.770 175.084 0.686 RESID 67 (E): CA 56.364 56.364 56.803 -0.439 RESID 67 (E): CB 29.103 29.103 28.312 0.791 RESID 67 (E): H 8.969 8.969 8.293 0.676 RESID 68 (F): N 121.127 121.127 122.860 -1.733 RESID 68 (F): HA 4.272 4.272 4.459 -0.187 RESID 68 (F): C 173.621 173.621 174.370 -0.749 RESID 68 (F): CA 59.096 59.096 58.218 0.878 RESID 68 (F): CB 40.772 40.772 40.653 0.119 RESID 68 (F): H 7.752 7.752 8.080 -0.328 RESID 69 (D): N 125.720 125.720 117.121 8.599 RESID 69 (D): HA 4.603 4.603 4.196 0.407 RESID 69 (D): C 173.387 173.387 174.621 -1.234 RESID 69 (D): CA 54.881 54.881 55.367 -0.486 RESID 69 (D): CB 41.806 41.806 40.570 1.236 RESID 69 (D): H 7.767 7.767 8.497 -0.730 RESID 70 (K): N 115.004 115.004 120.198 -5.194 RESID 70 (K): HA 4.449 4.449 4.587 -0.138 RESID 70 (K): C 175.841 175.841 174.954 0.887 RESID 70 (K): CA 55.486 55.486 54.599 0.887 RESID 70 (K): CB 34.781 34.781 36.620 -1.839 RESID 70 (K): H 7.305 7.305 8.230 -0.925 RESID 71 (I): N 122.809 122.809 119.680 3.129 RESID 71 (I): HA 4.709 4.709 4.335 0.374 RESID 71 (I): C 175.120 175.120 174.666 0.454 RESID 71 (I): CA 59.252 59.252 60.338 -1.086 RESID 71 (I): CB 39.302 39.302 40.866 -1.564 RESID 71 (I): H 9.522 9.522 8.382 1.140 RESID 72 (S): N 121.741 121.741 119.988 1.753 RESID 72 (S): HA 4.920 4.920 5.043 -0.123 RESID 72 (S): C 172.157 172.157 172.759 -0.602 RESID 72 (S): CA 57.730 57.730 56.716 1.014 RESID 72 (S): CB 65.634 65.634 66.092 -0.458 RESID 72 (S): H 8.760 8.760 8.346 0.414 RESID 73 (Y): N 118.245 118.245 117.742 0.503 RESID 73 (Y): HA 5.721 5.721 4.954 0.767 RESID 73 (Y): C 173.231 173.231 173.358 -0.127 RESID 73 (Y): CA 56.230 56.230 57.286 -1.056 RESID 73 (Y): CB 42.383 42.383 41.014 1.369 RESID 73 (Y): H 8.275 8.275 8.582 -0.308 RESID 74 (D): N 120.379 120.379 119.315 1.064 RESID 74 (D): HA 5.055 5.055 4.775 0.280 RESID 74 (D): C 174.827 174.827 174.258 0.569 RESID 74 (D): CA 53.601 53.601 53.641 -0.040 RESID 74 (D): CB 45.640 45.640 45.656 -0.015 RESID 74 (D): H 9.332 9.332 8.973 0.359 RESID 75 (I): HA 4.584 4.584 4.605 -0.021 RESID 75 (I): C 177.411 177.411 174.877 2.534 RESID 75 (I): CA 59.209 59.209 59.511 -0.302 RESID 75 (I): CB 40.768 40.768 41.403 -0.635 RESID 75 (I): H 7.501 7.501 8.247 -0.746 RESID 76 (S): N 117.836 117.836 118.652 -0.816 RESID 76 (S): HA 5.450 5.450 4.940 0.510 RESID 76 (S): C 173.767 173.767 174.734 -0.967 RESID 76 (S): CA 57.758 57.758 57.434 0.324 RESID 76 (S): CB 64.462 64.462 65.229 -0.767 RESID 76 (S): H 9.050 9.050 8.301 0.749 RESID 77 (T): N 117.435 117.435 121.486 -4.051 RESID 77 (T): HA 4.959 4.959 4.496 0.463 RESID 77 (T): C 172.636 172.636 173.907 -1.271 RESID 77 (T): CA 58.870 58.870 64.909 -6.038 RESID 77 (T): CB 69.935 69.935 67.803 2.132 RESID 77 (T): H 8.601 8.601 8.762 -0.161 RESID 78 (P): C 179.328 179.328 176.973 2.355 RESID 78 (P): CA 63.483 63.483 65.513 -2.030 RESID 78 (P): CB 32.162 32.162 31.376 0.786 RESID 79 (I): N 120.707 120.707 113.518 7.189 RESID 79 (I): HA 4.621 4.621 4.327 0.294 RESID 79 (I): C 177.212 177.212 176.071 1.141 RESID 79 (I): CA 65.921 65.921 60.959 4.962 RESID 79 (I): CB 37.468 37.468 38.850 -1.382 RESID 79 (I): H 8.227 8.227 7.697 0.530 RESID 80 (N): N 118.168 118.168 117.797 0.371 RESID 80 (N): HA 4.430 4.430 4.493 -0.063 RESID 80 (N): C 178.172 178.172 173.389 4.783 RESID 80 (N): CA 56.763 56.763 54.064 2.699 RESID 80 (N): CB 38.087 38.087 37.590 0.497 RESID 80 (N): H 8.466 8.466 7.748 0.718 RESID 81 (F): N 129.059 129.059 115.461 13.598 RESID 81 (F): C 174.016 174.016 174.128 -0.112 RESID 81 (F): CA 54.819 54.819 57.071 -2.252 RESID 81 (F): CB 39.773 39.773 43.118 -3.345 RESID 81 (F): H 9.152 9.152 7.784 1.368 RESID 82 (L): N 124.640 124.640 122.491 2.149 RESID 82 (L): HA 4.993 4.993 4.641 0.352 RESID 82 (L): C 173.695 173.695 175.549 -1.854 RESID 82 (L): CA 53.750 53.750 53.957 -0.207 RESID 82 (L): CB 44.936 44.936 41.877 3.059 RESID 82 (L): H 9.147 9.147 8.383 0.764 RESID 83 (C): N 126.066 126.066 126.185 -0.119 RESID 83 (C): HA 5.238 5.238 4.738 0.500 RESID 83 (C): C 173.733 173.733 173.410 0.323 RESID 83 (C): CA 56.361 56.361 58.024 -1.663 RESID 83 (C): CB 28.374 28.374 28.568 -0.194 RESID 83 (C): H 9.065 9.065 8.418 0.647 RESID 84 (I): N 126.110 126.110 129.217 -3.107 RESID 84 (I): HA 4.359 4.359 4.693 -0.334 RESID 84 (I): C 174.745 174.745 174.512 0.233 RESID 84 (I): CA 60.519 60.519 60.161 0.358 RESID 84 (I): CB 40.358 40.358 40.198 0.160 RESID 84 (I): H 9.426 9.426 9.278 0.148 RESID 85 (F): N 126.315 126.315 127.655 -1.340 RESID 85 (F): HA 5.019 5.019 4.939 0.080 RESID 85 (F): C 175.358 175.358 174.563 0.795 RESID 85 (F): CA 57.731 57.731 57.120 0.611 RESID 85 (F): CB 38.742 38.742 41.384 -2.642 RESID 85 (F): H 8.337 8.337 8.466 -0.129 RESID 86 (I): N 126.561 126.561 126.492 0.069 RESID 86 (I): HA 4.903 4.903 4.717 0.186 RESID 86 (I): C 173.967 173.967 173.475 0.492 RESID 86 (I): CA 55.386 55.386 57.027 -1.641 RESID 86 (I): CB 38.811 38.811 40.657 -1.846 RESID 86 (I): H 9.161 9.161 8.616 0.545 RESID 87 (P): HA 5.022 5.022 4.845 0.177 RESID 87 (P): C 177.938 177.938 175.812 2.126 RESID 87 (P): CA 62.508 62.508 62.401 0.107 RESID 87 (P): CB 32.534 32.534 33.054 -0.520 RESID 88 (T): N 113.282 113.282 117.425 -4.143 RESID 88 (T): HA 4.486 4.486 4.413 0.073 RESID 88 (T): C 176.082 176.082 173.523 2.559 RESID 88 (T): CA 60.306 60.306 59.950 0.355 RESID 88 (T): CB 66.727 66.727 71.177 -4.450 RESID 88 (T): H 8.003 8.003 7.989 0.014 RESID 89 (L): N 122.317 122.317 121.157 1.160 RESID 89 (L): HA 4.009 4.009 4.453 -0.444 RESID 89 (L): C 175.776 175.776 176.459 -0.683 RESID 89 (L): CA 53.969 53.969 54.570 -0.601 RESID 89 (L): CB 41.996 41.996 42.755 -0.759 RESID 89 (L): H 7.822 7.822 8.177 -0.355 RESID 90 (F): N 114.801 114.801 116.048 -1.247 RESID 90 (F): HA 5.560 5.560 4.151 1.409 RESID 90 (F): C 175.869 175.869 174.789 1.080 RESID 90 (F): CA 55.096 55.096 59.185 -4.089 RESID 90 (F): CB 40.107 40.107 36.573 3.534 RESID 90 (F): H 7.110 7.110 7.411 -0.301 RESID 91 (D): N 127.244 127.244 116.571 10.673 RESID 91 (D): HA 4.557 4.557 4.754 -0.197 RESID 91 (D): C 175.684 175.684 175.419 0.265 RESID 91 (D): CA 52.969 52.969 54.573 -1.604 RESID 91 (D): CB 42.216 42.216 41.757 0.459 RESID 91 (D): H 9.852 9.852 8.486 1.366 RESID 92 (M): N 113.730 113.730 117.569 -3.839 RESID 92 (M): HA 4.278 4.278 4.395 -0.117 RESID 92 (M): C 177.571 177.571 176.573 0.998 RESID 92 (M): CA 58.815 58.815 56.813 2.002 RESID 92 (M): CB 32.010 32.010 33.398 -1.388 RESID 92 (M): H 8.574 8.574 7.815 0.759 RESID 93 (N): N 115.175 115.175 117.493 -2.318 RESID 93 (N): HA 4.749 4.749 4.719 0.030 RESID 93 (N): C 176.300 176.300 175.189 1.111 RESID 93 (N): CA 55.193 55.193 53.210 1.983 RESID 93 (N): CB 39.426 39.426 38.931 0.495 RESID 93 (N): H 8.576 8.576 8.222 0.354 RESID 94 (N): N 119.005 119.005 117.249 1.756 RESID 94 (N): HA 5.191 5.191 4.439 0.752 RESID 94 (N): C 177.230 177.230 174.436 2.794 RESID 94 (N): CA 52.631 52.631 53.811 -1.180 RESID 94 (N): CB 38.093 38.093 37.201 0.892 RESID 94 (N): H 8.049 8.049 8.127 -0.078 RESID 95 (M): N 117.771 117.771 110.759 7.012 RESID 95 (M): HA 4.048 4.048 4.451 -0.403 RESID 95 (M): C 178.005 178.005 175.414 2.591 RESID 95 (M): CA 58.275 58.275 56.835 1.440 RESID 95 (M): CB 32.327 32.327 30.389 1.938 RESID 95 (M): H 7.489 7.489 8.195 -0.706 RESID 96 (D): N 115.629 115.629 120.702 -5.073 RESID 96 (D): HA 4.603 4.603 4.705 -0.102 RESID 96 (D): C 175.593 175.593 174.437 1.156 RESID 96 (D): CA 54.940 54.940 54.111 0.829 RESID 96 (D): CB 39.445 39.445 39.488 -0.043 RESID 96 (D): H 7.777 7.777 8.558 -0.781 RESID 97 (L): N 116.343 116.343 119.573 -3.230 RESID 97 (L): HA 4.617 4.617 4.558 0.059 RESID 97 (L): C 174.835 174.835 176.855 -2.020 RESID 97 (L): CA 54.433 54.433 56.169 -1.736 RESID 97 (L): CB 39.082 39.082 43.004 -3.922 RESID 97 (L): H 8.027 8.027 7.487 0.540 RESID 98 (L): N 118.769 118.769 121.054 -2.285 RESID 98 (L): HA 3.364 3.364 4.041 -0.677 RESID 98 (L): C 177.586 177.586 178.751 -1.165 RESID 98 (L): CA 57.219 57.219 57.929 -0.710 RESID 98 (L): CB 39.100 39.100 41.350 -2.250 RESID 98 (L): H 7.798 7.798 8.519 -0.721 RESID 99 (K): N 117.567 117.567 118.316 -0.749 RESID 99 (K): HA 3.416 3.416 3.898 -0.482 RESID 99 (K): C 177.639 177.639 179.176 -1.537 RESID 99 (K): CA 60.833 60.833 59.648 1.185 RESID 99 (K): CB 32.044 32.044 31.934 0.110 RESID 99 (K): H 7.603 7.603 8.194 -0.591 RESID 100 (Q): N 114.564 114.564 119.222 -4.658 RESID 100 (Q): HA 3.812 3.812 4.189 -0.377 RESID 100 (Q): C 178.165 178.165 177.789 0.376 RESID 100 (Q): CA 58.784 58.784 58.103 0.681 RESID 100 (Q): CB 27.483 27.483 28.394 -0.911 RESID 100 (Q): H 7.625 7.625 7.741 -0.116 RESID 101 (A): N 121.499 121.499 123.048 -1.549 RESID 101 (A): HA 3.288 3.288 4.115 -0.827 RESID 101 (A): C 178.865 178.865 180.037 -1.172 RESID 101 (A): CA 54.964 54.964 55.129 -0.165 RESID 101 (A): CB 17.861 17.861 18.284 -0.423 RESID 101 (A): H 7.355 7.355 7.714 -0.359 RESID 102 (L): N 115.061 115.061 117.936 -2.875 RESID 102 (L): HA 4.766 4.766 4.006 0.760 RESID 102 (L): C 179.324 179.324 179.012 0.312 RESID 102 (L): CA 57.496 57.496 57.411 0.085 RESID 102 (L): CB 41.728 41.728 41.898 -0.170 RESID 102 (L): H 7.941 7.941 8.513 -0.572 RESID 103 (L): N 115.920 115.920 120.191 -4.271 RESID 103 (L): HA 4.837 4.837 4.098 0.739 RESID 103 (L): C 178.500 178.500 179.374 -0.874 RESID 103 (L): CA 54.889 54.889 57.697 -2.808 RESID 103 (L): CB 43.766 43.766 42.227 1.539 RESID 103 (L): H 8.266 8.266 7.413 0.853 RESID 105 (L): HA 4.635 4.635 4.057 0.578 RESID 105 (L): C 175.743 175.743 178.782 -3.039 RESID 105 (L): CA 58.097 58.097 58.731 -0.634 RESID 105 (L): CB 38.778 38.778 40.351 -1.573 RESID 106 (H): N 122.167 122.167 119.412 2.755 RESID 106 (H): HA 4.266 4.266 4.514 -0.248 RESID 106 (H): CA 57.114 57.114 59.023 -1.909 RESID 106 (H): CB 30.125 30.125 29.541 0.584 RESID 106 (H): H 8.252 8.252 7.917 0.335 RESID 107 (N): C 179.694 179.694 175.855 3.839 RESID 107 (N): CA 58.331 58.331 55.669 2.663 RESID 107 (N): CB 41.997 41.997 38.419 3.578 RESID 108 (D): N 122.462 122.462 118.555 3.907 RESID 108 (D): C 179.328 179.328 177.372 1.956 RESID 108 (D): CA 57.689 57.689 56.724 0.965 RESID 108 (D): CB 42.040 42.040 41.411 0.629 RESID 108 (D): H 8.174 8.174 7.370 0.804 RESID 109 (L): N 115.664 115.664 117.966 -2.302 RESID 109 (L): HA 4.852 4.852 4.252 0.600 RESID 109 (L): C 178.510 178.510 178.275 0.235 RESID 109 (L): CA 55.154 55.154 56.297 -1.143 RESID 109 (L): CB 44.148 44.148 43.236 0.912 RESID 109 (L): H 8.380 8.380 7.638 0.742 RESID 110 (H): N 118.905 118.905 117.159 1.746 RESID 110 (H): HA 3.910 3.910 4.112 -0.202 RESID 110 (H): C 176.152 176.152 176.987 -0.835 RESID 110 (H): CA 61.012 61.012 58.470 2.542 RESID 110 (H): CB 28.112 28.112 29.166 -1.054 RESID 110 (H): H 8.518 8.518 8.055 0.463 RESID 111 (E): N 117.923 117.923 118.484 -0.561 RESID 111 (E): HA 3.731 3.731 4.010 -0.279 RESID 111 (E): C 176.596 176.596 176.814 -0.218 RESID 111 (E): CA 58.394 58.394 59.141 -0.747 RESID 111 (E): CB 29.044 29.044 30.410 -1.366 RESID 111 (E): H 8.018 8.018 8.124 -0.106 RESID 112 (Y): N 114.607 114.607 114.954 -0.347 RESID 112 (Y): HA 4.437 4.437 4.451 -0.014 RESID 112 (Y): C 174.448 174.448 175.723 -1.275 RESID 112 (Y): CA 57.772 57.772 58.797 -1.025 RESID 112 (Y): CB 39.987 39.987 40.105 -0.118 RESID 112 (Y): H 7.905 7.905 7.648 0.257 RESID 113 (V): N 118.003 118.003 120.221 -2.218 RESID 113 (V): HA 4.106 4.106 3.795 0.311 RESID 113 (V): C 175.134 175.134 174.990 0.144 RESID 113 (V): CA 62.687 62.687 63.662 -0.975 RESID 113 (V): CB 34.228 34.228 31.272 2.956 RESID 113 (V): H 6.976 6.976 8.515 -1.539 N HA C CA CB H RESID 28 (K): -6.398 0.660 0.084 -0.286 2.178 -0.883 RESID 29 (Q): -0.797 0.064 0.659 1.318 -0.357 0.863 RESID 30 (E): 1.388 -0.356 -1.287 1.451 -0.517 0.789 RESID 31 (L): 6.653 -0.322 -3.614 -0.659 -3.157 0.468 RESID 32 (I): -1.666 0.654 0.510 0.296 -0.672 0.263 RESID 33 (L): ----- -0.755 4.299 3.988 -3.139 ----- RESID 34 (V): 3.868 -0.026 3.722 3.213 6.196 -0.551 RESID 35 (L): -7.432 -0.349 -1.576 1.031 0.491 -0.688 RESID 36 (K): -3.223 ----- 2.081 -0.922 0.418 -0.679 RESID 37 (G): 5.393 ----- 1.893 2.797 ----- 1.180 RESID 38 (E): -2.698 0.280 1.784 0.559 -0.668 0.899 RESID 39 (L): -1.276 -0.276 0.664 0.853 -0.319 -0.762 RESID 40 (D): -0.818 -0.093 2.657 -1.662 -1.234 0.099 RESID 41 (L): 1.625 -0.586 -1.910 1.081 -2.296 0.356 RESID 42 (H): -4.670 -0.244 1.178 0.645 -0.046 -0.266 RESID 43 (S): 2.930 0.426 -1.017 -0.610 3.256 -0.746 RESID 44 (K): 3.957 ----- -0.175 0.382 -2.353 0.612 RESID 45 (N): 1.708 0.096 0.284 0.209 0.136 0.135 RESID 46 (M): -1.767 0.006 1.066 -3.610 -2.674 -0.410 RESID 47 (K): 4.119 -0.259 0.566 1.935 0.053 0.752 RESID 48 (N): -1.641 -0.664 0.453 0.953 -0.057 0.151 RESID 49 (V): 0.838 0.129 -0.412 -0.051 0.564 0.336 RESID 50 (I): 1.425 0.842 2.380 -6.711 2.300 0.588 RESID 51 (N): -0.767 -0.433 0.934 0.271 0.170 0.232 RESID 52 (N): -0.629 -0.132 -0.839 0.749 -0.020 0.542 RESID 53 (A): -0.045 0.443 0.995 -0.203 -0.297 -1.075 RESID 54 (K): 1.106 -0.176 -0.506 0.638 -0.250 0.819 RESID 55 (K): -0.632 -0.040 0.983 0.360 -0.406 0.615 RESID 56 (N): 1.238 0.168 1.599 -0.416 -0.980 0.173 RESID 57 (L): 1.534 0.302 -0.969 -0.115 1.333 0.345 RESID 58 (E): 0.839 -0.078 -1.875 1.793 0.975 0.552 RESID 59 (K): -0.994 0.547 -0.726 0.964 0.590 0.282 RESID 60 (Y): 1.878 -0.091 0.744 1.806 0.059 0.199 RESID 61 (F): -1.570 -0.098 1.275 2.551 -1.162 0.466 RESID 62 (K): -0.187 0.485 0.437 1.255 0.544 0.262 RESID 63 (E): -0.824 -0.308 -0.469 0.305 -2.098 -0.215 RESID 64 (H): -3.170 -0.358 -0.968 2.320 1.101 -1.485 RESID 65 (F): 2.406 0.864 -0.285 -2.236 3.063 0.203 RESID 66 (K): 4.640 -0.375 2.199 2.762 -2.216 0.574 RESID 67 (E): -1.740 0.056 0.686 -0.439 0.791 0.676 RESID 68 (F): -1.733 -0.187 -0.749 0.878 0.119 -0.328 RESID 69 (D): 8.599 0.407 -1.234 -0.486 1.236 -0.730 RESID 70 (K): -5.194 -0.138 0.887 0.887 -1.839 -0.925 RESID 71 (I): 3.129 0.374 0.454 -1.086 -1.564 1.140 RESID 72 (S): 1.753 -0.123 -0.602 1.014 -0.458 0.414 RESID 73 (Y): 0.503 0.767 -0.127 -1.056 1.369 -0.308 RESID 74 (D): 1.064 0.280 0.569 -0.040 -0.015 0.359 RESID 75 (I): ----- -0.021 2.534 -0.302 -0.635 -0.746 RESID 76 (S): -0.816 0.510 -0.967 0.324 -0.767 0.749 RESID 77 (T): -4.051 0.463 -1.271 -6.038 2.132 -0.161 RESID 78 (P): ----- ----- 2.355 -2.030 0.786 ----- RESID 79 (I): 7.189 0.294 1.141 4.962 -1.382 0.530 RESID 80 (N): 0.371 -0.063 4.783 2.699 0.497 0.718 RESID 81 (F): 13.598 ----- -0.112 -2.252 -3.345 1.368 RESID 82 (L): 2.149 0.352 -1.854 -0.207 3.059 0.764 RESID 83 (C): -0.119 0.500 0.323 -1.663 -0.194 0.647 RESID 84 (I): -3.107 -0.334 0.233 0.358 0.160 0.148 RESID 85 (F): -1.340 0.080 0.795 0.611 -2.642 -0.129 RESID 86 (I): 0.069 0.186 0.492 -1.641 -1.846 0.545 RESID 87 (P): ----- 0.177 2.126 0.107 -0.520 ----- RESID 88 (T): -4.143 0.073 2.559 0.355 -4.450 0.014 RESID 89 (L): 1.160 -0.444 -0.683 -0.601 -0.759 -0.355 RESID 90 (F): -1.247 1.409 1.080 -4.089 3.534 -0.301 RESID 91 (D): 10.673 -0.197 0.265 -1.604 0.459 1.366 RESID 92 (M): -3.839 -0.117 0.998 2.002 -1.388 0.759 RESID 93 (N): -2.318 0.030 1.111 1.983 0.495 0.354 RESID 94 (N): 1.756 0.752 2.794 -1.180 0.892 -0.078 RESID 95 (M): 7.012 -0.403 2.591 1.440 1.938 -0.706 RESID 96 (D): -5.073 -0.102 1.156 0.829 -0.043 -0.781 RESID 97 (L): -3.230 0.059 -2.020 -1.736 -3.922 0.540 RESID 98 (L): -2.285 -0.677 -1.165 -0.710 -2.250 -0.721 RESID 99 (K): -0.749 -0.482 -1.537 1.185 0.110 -0.591 RESID 100 (Q): -4.658 -0.377 0.376 0.681 -0.911 -0.116 RESID 101 (A): -1.549 -0.827 -1.172 -0.165 -0.423 -0.359 RESID 102 (L): -2.875 0.760 0.312 0.085 -0.170 -0.572 RESID 103 (L): -4.271 0.739 -0.874 -2.808 1.539 0.853 RESID 105 (L): ----- 0.578 -3.039 -0.634 -1.573 ----- RESID 106 (H): 2.755 -0.248 ----- -1.909 0.584 0.335 RESID 107 (N): ----- ----- 3.839 2.663 3.578 ----- RESID 108 (D): 3.907 ----- 1.956 0.965 0.629 0.804 RESID 109 (L): -2.302 0.600 0.235 -1.143 0.912 0.742 RESID 110 (H): 1.746 -0.202 -0.835 2.542 -1.054 0.463 RESID 111 (E): -0.561 -0.279 -0.218 -0.747 -1.366 -0.106 RESID 112 (Y): -0.347 -0.014 -1.275 -1.025 -0.118 0.257 RESID 113 (V): -2.218 0.311 0.144 -0.975 2.956 -1.539 DATA CS_STAT_INFO N RMS: 3.673 ppm Count: 79 Average Difference: -0.177 +/- 3.692 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 79 Average Difference: -0.049 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.637 ppm Count: 85 Average Difference: -0.429 +/- 1.589 ppm DATA CS_STAT_INFO CA RMS: 1.890 ppm Count: 86 Average Difference: -0.134 +/- 1.896 ppm DATA CS_STAT_INFO CB RMS: 1.787 ppm Count: 85 Average Difference: 0.107 +/- 1.794 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 80 Average Difference: -0.125 +/- 0.643 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.055 0.284 RESID 27 (S): C 175.743 175.743 173.654 2.089 RESID 27 (S): CA 60.497 60.497 60.920 -0.423 RESID 27 (S): CB 63.659 63.659 62.632 1.027 RESID 28 (K): N 118.099 118.099 123.291 -5.192 RESID 28 (K): HA 5.218 5.218 4.545 0.673 RESID 28 (K): C 175.699 175.699 175.145 0.554 RESID 28 (K): CA 55.545 55.545 55.912 -0.367 RESID 28 (K): CB 35.913 35.913 33.812 2.101 RESID 28 (K): H 7.785 7.785 8.232 -0.447 RESID 29 (Q): N 122.481 122.481 124.436 -1.955 RESID 29 (Q): HA 4.738 4.738 4.617 0.121 RESID 29 (Q): C 174.277 174.277 173.941 0.336 RESID 29 (Q): CA 55.525 55.525 55.020 0.505 RESID 29 (Q): CB 32.870 32.870 32.837 0.034 RESID 29 (Q): H 9.283 9.283 8.390 0.893 RESID 30 (E): N 122.881 122.881 122.337 0.544 RESID 30 (E): HA 4.276 4.276 4.719 -0.443 RESID 30 (E): C 173.313 173.313 174.400 -1.087 RESID 30 (E): CA 55.954 55.954 54.667 1.286 RESID 30 (E): CB 31.054 31.054 32.595 -1.541 RESID 30 (E): H 9.188 9.188 8.528 0.660 RESID 31 (L): N 130.328 130.328 124.998 5.330 RESID 31 (L): HA 4.293 4.293 4.671 -0.378 RESID 31 (L): C 171.909 171.909 175.349 -3.440 RESID 31 (L): CA 53.281 53.281 53.586 -0.305 RESID 31 (L): CB 42.450 42.450 45.049 -2.599 RESID 31 (L): H 9.016 9.016 8.326 0.690 RESID 32 (I): N 120.632 120.632 122.398 -1.766 RESID 32 (I): HA 5.528 5.528 4.009 1.519 RESID 32 (I): C 175.735 175.735 174.931 0.804 RESID 32 (I): CA 59.224 59.224 61.619 -2.395 RESID 32 (I): CB 36.625 36.625 38.062 -1.437 RESID 32 (I): H 8.738 8.738 8.259 0.479 RESID 33 (L): HA 3.997 3.997 4.625 -0.628 RESID 33 (L): C 180.030 180.030 174.851 5.179 RESID 33 (L): CA 58.333 58.333 53.983 4.350 RESID 33 (L): CB 41.433 41.433 44.835 -3.402 RESID 34 (V): N 124.025 124.025 120.192 3.833 RESID 34 (V): HA 3.617 3.617 4.057 -0.440 RESID 34 (V): C 178.222 178.222 174.166 4.056 RESID 34 (V): CA 66.122 66.122 61.321 4.801 RESID 34 (V): CB 37.942 37.942 33.959 3.983 RESID 34 (V): H 7.751 7.751 8.029 -0.278 RESID 35 (L): N 120.009 120.009 126.612 -6.603 RESID 35 (L): HA 4.276 4.276 4.570 -0.294 RESID 35 (L): C 175.855 175.855 175.702 0.153 RESID 35 (L): CA 57.375 57.375 53.370 4.005 RESID 35 (L): CB 43.089 43.089 44.677 -1.588 RESID 35 (L): H 7.532 7.532 8.384 -0.852 RESID 36 (K): N 115.805 115.805 121.841 -6.036 RESID 36 (K): C 178.903 178.903 175.776 3.127 RESID 36 (K): CA 58.347 58.347 55.576 2.771 RESID 36 (K): CB 32.903 32.903 34.217 -1.313 RESID 36 (K): H 7.501 7.501 8.214 -0.713 RESID 37 (G): N 110.626 110.626 111.034 -0.408 RESID 37 (G): C 174.865 174.865 173.531 1.334 RESID 37 (G): CA 47.466 47.466 44.902 2.564 RESID 37 (G): H 8.811 8.811 8.156 0.655 RESID 38 (E): N 116.098 116.098 120.337 -4.239 RESID 38 (E): HA 4.302 4.302 4.462 -0.160 RESID 38 (E): C 176.681 176.681 176.605 0.076 RESID 38 (E): CA 57.184 57.184 57.156 0.028 RESID 38 (E): CB 28.829 28.829 30.285 -1.456 RESID 38 (E): H 8.763 8.763 8.710 0.053 RESID 39 (L): N 119.439 119.439 123.033 -3.594 RESID 39 (L): HA 4.266 4.266 4.549 -0.283 RESID 39 (L): C 176.016 176.016 175.751 0.265 RESID 39 (L): CA 54.725 54.725 54.341 0.384 RESID 39 (L): CB 43.602 43.602 42.849 0.753 RESID 39 (L): H 7.167 7.167 7.901 -0.734 RESID 40 (D): N 120.105 120.105 122.609 -2.504 RESID 40 (D): HA 4.728 4.728 4.660 0.068 RESID 40 (D): C 178.198 178.198 177.067 1.131 RESID 40 (D): CA 52.190 52.190 54.159 -1.969 RESID 40 (D): CB 40.557 40.557 42.013 -1.456 RESID 40 (D): H 8.596 8.596 8.670 -0.074 RESID 41 (L): N 125.023 125.023 118.142 6.881 RESID 41 (L): HA 3.753 3.753 3.893 -0.140 RESID 41 (L): C 175.113 175.113 177.232 -2.119 RESID 41 (L): CA 56.667 56.667 56.958 -0.291 RESID 41 (L): CB 39.849 39.849 41.468 -1.619 RESID 41 (L): H 9.029 9.029 8.142 0.887 RESID 42 (H): N 113.184 113.184 120.048 -6.864 RESID 42 (H): HA 4.524 4.524 4.526 -0.002 RESID 42 (H): C 175.855 175.855 174.446 1.409 RESID 42 (H): CA 55.916 55.916 55.555 0.361 RESID 42 (H): CB 30.137 30.137 28.855 1.282 RESID 42 (H): H 8.065 8.065 8.308 -0.243 RESID 43 (S): N 116.013 116.013 119.348 -3.335 RESID 43 (S): HA 4.524 4.524 4.533 -0.009 RESID 43 (S): C 174.426 174.426 175.725 -1.299 RESID 43 (S): CA 58.206 58.206 59.665 -1.459 RESID 43 (S): CB 65.517 65.517 63.253 2.264 RESID 43 (S): H 7.511 7.511 8.206 -0.695 RESID 44 (K): N 123.332 123.332 126.203 -2.871 RESID 44 (K): C 177.791 177.791 177.551 0.240 RESID 44 (K): CA 59.456 59.456 58.018 1.438 RESID 44 (K): CB 30.172 30.172 32.517 -2.345 RESID 44 (K): H 8.846 8.846 8.609 0.237 RESID 45 (N): N 118.501 118.501 117.063 1.438 RESID 45 (N): HA 4.470 4.470 4.370 0.100 RESID 45 (N): C 177.817 177.817 177.500 0.317 RESID 45 (N): CA 56.928 56.928 56.355 0.573 RESID 45 (N): CB 38.404 38.404 37.947 0.457 RESID 45 (N): H 8.545 8.545 8.579 -0.034 RESID 46 (M): N 116.171 116.171 116.619 -0.448 RESID 46 (M): HA 4.471 4.471 4.286 0.185 RESID 46 (M): C 178.964 178.964 177.937 1.027 RESID 46 (M): CA 55.467 55.467 59.137 -3.670 RESID 46 (M): CB 29.707 29.707 32.209 -2.502 RESID 46 (M): H 7.379 7.379 7.737 -0.358 RESID 47 (K): N 121.054 121.054 118.569 2.485 RESID 47 (K): HA 3.884 3.884 4.030 -0.146 RESID 47 (K): C 179.310 179.310 178.269 1.041 RESID 47 (K): CA 60.339 60.339 58.949 1.390 RESID 47 (K): CB 31.750 31.750 31.967 -0.217 RESID 47 (K): H 8.450 8.450 7.885 0.565 RESID 48 (N): N 117.137 117.137 118.134 -0.997 RESID 48 (N): HA 3.881 3.881 4.460 -0.579 RESID 48 (N): C 177.733 177.733 177.264 0.469 RESID 48 (N): CA 56.540 56.540 56.256 0.284 RESID 48 (N): CB 38.333 38.333 38.782 -0.449 RESID 48 (N): H 7.896 7.896 7.408 0.488 RESID 49 (V): N 121.225 121.225 120.739 0.486 RESID 49 (V): HA 3.679 3.679 3.608 0.071 RESID 49 (V): C 176.675 176.675 177.526 -0.851 RESID 49 (V): CA 66.434 66.434 66.296 0.138 RESID 49 (V): CB 32.069 32.069 30.946 1.123 RESID 49 (V): H 7.869 7.869 7.713 0.156 RESID 50 (I): N 120.523 120.523 120.139 0.384 RESID 50 (I): HA 4.250 4.250 3.548 0.702 RESID 50 (I): C 179.831 179.831 177.956 1.875 RESID 50 (I): CA 57.940 57.940 64.311 -6.372 RESID 50 (I): CB 40.112 40.112 36.831 3.281 RESID 50 (I): H 8.093 8.093 7.471 0.622 RESID 51 (N): N 117.280 117.280 118.560 -1.280 RESID 51 (N): HA 4.019 4.019 4.480 -0.461 RESID 51 (N): C 178.496 178.496 177.692 0.804 RESID 51 (N): CA 56.612 56.612 56.086 0.526 RESID 51 (N): CB 38.355 38.355 38.374 -0.019 RESID 51 (N): H 7.953 7.953 7.734 0.219 RESID 52 (N): N 118.893 118.893 119.781 -0.888 RESID 52 (N): HA 4.415 4.415 4.398 0.017 RESID 52 (N): C 176.434 176.434 177.074 -0.640 RESID 52 (N): CA 56.770 56.770 56.851 -0.081 RESID 52 (N): CB 38.353 38.353 38.310 0.043 RESID 52 (N): H 8.347 8.347 8.038 0.309 RESID 53 (A): N 122.291 122.291 121.450 0.841 RESID 53 (A): HA 4.514 4.514 4.000 0.514 RESID 53 (A): C 180.689 180.689 179.137 1.552 RESID 53 (A): CA 54.901 54.901 55.130 -0.230 RESID 53 (A): CB 17.901 17.901 18.320 -0.419 RESID 53 (A): H 7.706 7.706 8.765 -1.059 RESID 54 (K): N 119.091 119.091 118.475 0.616 RESID 54 (K): HA 3.837 3.837 4.123 -0.286 RESID 54 (K): C 178.066 178.066 178.368 -0.302 RESID 54 (K): CA 60.306 60.306 59.132 1.174 RESID 54 (K): CB 32.088 32.088 32.362 -0.274 RESID 54 (K): H 8.375 8.375 7.626 0.749 RESID 55 (K): N 119.370 119.370 119.580 -0.210 RESID 55 (K): HA 3.873 3.873 3.926 -0.053 RESID 55 (K): C 179.819 179.819 179.361 0.458 RESID 55 (K): CA 60.286 60.286 59.603 0.683 RESID 55 (K): CB 31.990 31.990 32.341 -0.351 RESID 55 (K): H 8.259 8.259 8.024 0.235 RESID 56 (N): N 119.303 119.303 117.803 1.500 RESID 56 (N): HA 4.409 4.409 4.251 0.158 RESID 56 (N): C 178.899 178.899 176.544 2.355 RESID 56 (N): CA 55.740 55.740 55.856 -0.116 RESID 56 (N): CB 37.103 37.103 38.352 -1.249 RESID 56 (N): H 8.235 8.235 8.278 -0.043 RESID 57 (L): N 123.252 123.252 122.287 0.965 RESID 57 (L): HA 4.682 4.682 4.369 0.313 RESID 57 (L): C 178.541 178.541 178.950 -0.409 RESID 57 (L): CA 58.199 58.199 58.316 -0.117 RESID 57 (L): CB 42.626 42.626 41.210 1.416 RESID 57 (L): H 8.210 8.210 7.788 0.422 RESID 58 (E): N 118.795 118.795 117.412 1.383 RESID 58 (E): HA 4.003 4.003 4.034 -0.031 RESID 58 (E): C 177.333 177.333 179.086 -1.753 RESID 58 (E): CA 61.145 61.145 59.276 1.869 RESID 58 (E): CB 30.312 30.312 29.059 1.253 RESID 58 (E): H 8.846 8.846 8.005 0.841 RESID 59 (K): N 118.325 118.325 119.554 -1.229 RESID 59 (K): HA 4.475 4.475 3.920 0.555 RESID 59 (K): C 178.428 178.428 179.242 -0.814 RESID 59 (K): CA 60.145 60.145 59.379 0.766 RESID 59 (K): CB 32.688 32.688 32.066 0.622 RESID 59 (K): H 8.373 8.373 7.433 0.940 RESID 60 (Y): N 119.345 119.345 117.816 1.529 RESID 60 (Y): HA 4.327 4.327 4.367 -0.040 RESID 60 (Y): C 178.899 178.899 178.424 0.475 RESID 60 (Y): CA 62.394 62.394 59.846 2.548 RESID 60 (Y): CB 38.294 38.294 38.216 0.078 RESID 60 (Y): H 7.532 7.532 7.077 0.455 RESID 61 (F): N 118.931 118.931 120.075 -1.144 RESID 61 (F): HA 4.328 4.328 4.286 0.042 RESID 61 (F): C 178.450 178.450 177.422 1.028 RESID 61 (F): CA 62.394 62.394 61.569 0.825 RESID 61 (F): CB 37.923 37.923 39.175 -1.252 RESID 61 (F): H 8.607 8.607 8.221 0.386 RESID 62 (K): N 118.337 118.337 118.875 -0.538 RESID 62 (K): HA 4.302 4.302 4.204 0.098 RESID 62 (K): C 178.333 178.333 177.587 0.746 RESID 62 (K): CA 59.311 59.311 58.681 0.630 RESID 62 (K): CB 32.849 32.849 32.507 0.342 RESID 62 (K): H 8.615 8.615 8.366 0.249 RESID 63 (E): N 116.360 116.360 117.545 -1.185 RESID 63 (E): HA 3.926 3.926 4.334 -0.408 RESID 63 (E): C 177.317 177.317 177.845 -0.528 RESID 63 (E): CA 58.316 58.316 58.124 0.192 RESID 63 (E): CB 29.356 29.356 31.096 -1.740 RESID 63 (E): H 7.547 7.547 7.656 -0.109 RESID 64 (H): N 113.580 113.580 116.115 -2.535 RESID 64 (H): HA 4.421 4.421 4.745 -0.324 RESID 64 (H): C 173.911 173.911 174.686 -0.775 RESID 64 (H): CA 58.082 58.082 55.338 2.744 RESID 64 (H): CB 31.835 31.835 30.368 1.467 RESID 64 (H): H 7.013 7.013 8.427 -1.414 RESID 65 (F): N 119.434 119.434 116.732 2.702 RESID 65 (F): HA 4.936 4.936 3.743 1.193 RESID 65 (F): C 175.232 175.232 173.860 1.372 RESID 65 (F): CA 57.223 57.223 58.944 -1.721 RESID 65 (F): CB 40.362 40.362 37.645 2.717 RESID 65 (F): H 8.340 8.340 7.816 0.524 RESID 66 (K): N 123.217 123.217 115.084 8.133 RESID 66 (K): HA 4.288 4.288 4.630 -0.342 RESID 66 (K): C 177.685 177.685 174.487 3.198 RESID 66 (K): CA 58.798 58.798 56.103 2.695 RESID 66 (K): CB 32.473 32.473 34.459 -1.986 RESID 66 (K): H 8.590 8.590 7.387 1.203 RESID 67 (E): N 117.085 117.085 121.642 -4.557 RESID 67 (E): HA 4.361 4.361 4.674 -0.313 RESID 67 (E): C 175.770 175.770 175.117 0.653 RESID 67 (E): CA 56.364 56.364 56.162 0.202 RESID 67 (E): CB 29.103 29.103 32.684 -3.581 RESID 67 (E): H 8.969 8.969 8.410 0.559 RESID 68 (F): N 121.127 121.127 123.639 -2.512 RESID 68 (F): HA 4.272 4.272 4.699 -0.427 RESID 68 (F): C 173.621 173.621 174.582 -0.961 RESID 68 (F): CA 59.096 59.096 56.924 2.172 RESID 68 (F): CB 40.772 40.772 38.528 2.244 RESID 68 (F): H 7.752 7.752 9.041 -1.289 RESID 69 (D): N 125.720 125.720 119.490 6.230 RESID 69 (D): HA 4.603 4.603 4.726 -0.123 RESID 69 (D): C 173.387 173.387 174.495 -1.108 RESID 69 (D): CA 54.881 54.881 53.697 1.184 RESID 69 (D): CB 41.806 41.806 42.022 -0.216 RESID 69 (D): H 7.767 7.767 7.799 -0.032 RESID 70 (K): N 115.004 115.004 123.436 -8.432 RESID 70 (K): HA 4.449 4.449 4.661 -0.212 RESID 70 (K): C 175.841 175.841 175.180 0.661 RESID 70 (K): CA 55.486 55.486 54.790 0.696 RESID 70 (K): CB 34.781 34.781 35.400 -0.619 RESID 70 (K): H 7.305 7.305 8.150 -0.845 RESID 71 (I): N 122.809 122.809 119.138 3.671 RESID 71 (I): HA 4.709 4.709 4.322 0.387 RESID 71 (I): C 175.120 175.120 174.560 0.560 RESID 71 (I): CA 59.252 59.252 60.532 -1.280 RESID 71 (I): CB 39.302 39.302 41.255 -1.953 RESID 71 (I): H 9.522 9.522 8.254 1.268 RESID 72 (S): N 121.741 121.741 119.997 1.744 RESID 72 (S): HA 4.920 4.920 5.019 -0.099 RESID 72 (S): C 172.157 172.157 172.627 -0.470 RESID 72 (S): CA 57.730 57.730 56.548 1.182 RESID 72 (S): CB 65.634 65.634 65.552 0.082 RESID 72 (S): H 8.760 8.760 8.414 0.346 RESID 73 (Y): N 118.245 118.245 119.640 -1.395 RESID 73 (Y): HA 5.721 5.721 4.898 0.823 RESID 73 (Y): C 173.231 173.231 173.315 -0.084 RESID 73 (Y): CA 56.230 56.230 56.137 0.093 RESID 73 (Y): CB 42.383 42.383 41.041 1.342 RESID 73 (Y): H 8.275 8.275 8.454 -0.179 RESID 74 (D): N 120.379 120.379 120.516 -0.137 RESID 74 (D): HA 5.055 5.055 4.746 0.309 RESID 74 (D): C 174.827 174.827 173.644 1.183 RESID 74 (D): CA 53.601 53.601 53.637 -0.036 RESID 74 (D): CB 45.640 45.640 44.928 0.712 RESID 74 (D): H 9.332 9.332 8.515 0.817 RESID 75 (I): HA 4.584 4.584 4.748 -0.164 RESID 75 (I): C 177.411 177.411 174.109 3.302 RESID 75 (I): CA 59.209 59.209 59.738 -0.529 RESID 75 (I): CB 40.768 40.768 41.683 -0.915 RESID 75 (I): H 7.501 7.501 8.351 -0.850 RESID 76 (S): N 117.836 117.836 120.016 -2.180 RESID 76 (S): HA 5.450 5.450 4.879 0.571 RESID 76 (S): C 173.767 173.767 172.342 1.425 RESID 76 (S): CA 57.758 57.758 57.737 0.021 RESID 76 (S): CB 64.462 64.462 65.794 -1.332 RESID 76 (S): H 9.050 9.050 8.808 0.242 RESID 77 (T): N 117.435 117.435 115.541 1.894 RESID 77 (T): HA 4.959 4.959 4.154 0.805 RESID 77 (T): C 172.636 172.636 173.485 -0.849 RESID 77 (T): CA 58.870 58.870 62.249 -3.379 RESID 77 (T): CB 69.935 69.935 68.049 1.886 RESID 77 (T): H 8.601 8.601 8.374 0.227 RESID 78 (P): C 179.328 179.328 176.483 2.845 RESID 78 (P): CA 63.483 63.483 64.403 -0.920 RESID 78 (P): CB 32.162 32.162 31.932 0.230 RESID 79 (I): N 120.707 120.707 118.433 2.274 RESID 79 (I): HA 4.621 4.621 4.259 0.362 RESID 79 (I): C 177.212 177.212 174.797 2.415 RESID 79 (I): CA 65.921 65.921 60.672 5.250 RESID 79 (I): CB 37.468 37.468 37.018 0.450 RESID 79 (I): H 8.227 8.227 7.424 0.803 RESID 80 (N): N 118.168 118.168 117.392 0.776 RESID 80 (N): HA 4.430 4.430 4.373 0.057 RESID 80 (N): C 178.172 178.172 173.792 4.380 RESID 80 (N): CA 56.763 56.763 54.453 2.309 RESID 80 (N): CB 38.087 38.087 37.501 0.586 RESID 80 (N): H 8.466 8.466 7.930 0.536 RESID 81 (F): N 129.059 129.059 121.063 7.996 RESID 81 (F): C 174.016 174.016 173.268 0.748 RESID 81 (F): CA 54.819 54.819 57.479 -2.660 RESID 81 (F): CB 39.773 39.773 41.176 -1.403 RESID 81 (F): H 9.152 9.152 7.960 1.192 RESID 82 (L): N 124.640 124.640 129.417 -4.777 RESID 82 (L): HA 4.993 4.993 4.614 0.379 RESID 82 (L): C 173.695 173.695 174.341 -0.646 RESID 82 (L): CA 53.750 53.750 54.152 -0.402 RESID 82 (L): CB 44.936 44.936 44.234 0.702 RESID 82 (L): H 9.147 9.147 7.847 1.300 RESID 83 (C): N 126.066 126.066 125.992 0.074 RESID 83 (C): HA 5.238 5.238 4.573 0.665 RESID 83 (C): C 173.733 173.733 173.182 0.551 RESID 83 (C): CA 56.361 56.361 57.342 -0.981 RESID 83 (C): CB 28.374 28.374 28.618 -0.244 RESID 83 (C): H 9.065 9.065 8.323 0.742 RESID 84 (I): N 126.110 126.110 126.927 -0.817 RESID 84 (I): HA 4.359 4.359 4.173 0.186 RESID 84 (I): C 174.745 174.745 173.599 1.146 RESID 84 (I): CA 60.519 60.519 61.100 -0.581 RESID 84 (I): CB 40.358 40.358 40.093 0.265 RESID 84 (I): H 9.426 9.426 8.073 1.353 RESID 85 (F): N 126.315 126.315 127.312 -0.997 RESID 85 (F): HA 5.019 5.019 4.960 0.059 RESID 85 (F): C 175.358 175.358 174.893 0.465 RESID 85 (F): CA 57.731 57.731 56.369 1.362 RESID 85 (F): CB 38.742 38.742 40.421 -1.679 RESID 85 (F): H 8.337 8.337 8.734 -0.397 RESID 86 (I): N 126.561 126.561 125.478 1.083 RESID 86 (I): HA 4.903 4.903 4.705 0.198 RESID 86 (I): C 173.967 173.967 173.615 0.352 RESID 86 (I): CA 55.386 55.386 57.121 -1.735 RESID 86 (I): CB 38.811 38.811 40.368 -1.557 RESID 86 (I): H 9.161 9.161 8.507 0.654 RESID 87 (P): HA 5.022 5.022 4.749 0.273 RESID 87 (P): C 177.938 177.938 175.678 2.260 RESID 87 (P): CA 62.508 62.508 62.837 -0.329 RESID 87 (P): CB 32.534 32.534 31.664 0.870 RESID 88 (T): N 113.282 113.282 117.779 -4.497 RESID 88 (T): HA 4.486 4.486 4.599 -0.113 RESID 88 (T): C 176.082 176.082 173.531 2.551 RESID 88 (T): CA 60.306 60.306 60.395 -0.089 RESID 88 (T): CB 66.727 66.727 70.653 -3.926 RESID 88 (T): H 8.003 8.003 8.271 -0.268 RESID 89 (L): N 122.317 122.317 127.527 -5.210 RESID 89 (L): HA 4.009 4.009 4.645 -0.636 RESID 89 (L): C 175.776 175.776 176.686 -0.910 RESID 89 (L): CA 53.969 53.969 54.810 -0.841 RESID 89 (L): CB 41.996 41.996 42.778 -0.782 RESID 89 (L): H 7.822 7.822 8.762 -0.941 RESID 90 (F): N 114.801 114.801 118.976 -4.175 RESID 90 (F): HA 5.560 5.560 4.085 1.475 RESID 90 (F): C 175.869 175.869 174.296 1.573 RESID 90 (F): CA 55.096 55.096 58.568 -3.472 RESID 90 (F): CB 40.107 40.107 38.667 1.440 RESID 90 (F): H 7.110 7.110 7.582 -0.472 RESID 91 (D): N 127.244 127.244 126.268 0.976 RESID 91 (D): HA 4.557 4.557 4.029 0.528 RESID 91 (D): C 175.684 175.684 174.584 1.100 RESID 91 (D): CA 52.969 52.969 54.395 -1.426 RESID 91 (D): CB 42.216 42.216 41.152 1.064 RESID 91 (D): H 9.852 9.852 8.152 1.700 RESID 92 (M): N 113.730 113.730 122.626 -8.896 RESID 92 (M): HA 4.278 4.278 4.540 -0.262 RESID 92 (M): C 177.571 177.571 174.481 3.090 RESID 92 (M): CA 58.815 58.815 55.043 3.772 RESID 92 (M): CB 32.010 32.010 31.959 0.051 RESID 92 (M): H 8.574 8.574 8.253 0.321 RESID 93 (N): N 115.175 115.175 120.725 -5.550 RESID 93 (N): HA 4.749 4.749 4.783 -0.034 RESID 93 (N): C 176.300 176.300 174.502 1.798 RESID 93 (N): CA 55.193 55.193 54.190 1.003 RESID 93 (N): CB 39.426 39.426 41.111 -1.685 RESID 93 (N): H 8.576 8.576 8.535 0.041 RESID 94 (N): N 119.005 119.005 119.699 -0.694 RESID 94 (N): HA 5.191 5.191 4.664 0.527 RESID 94 (N): C 177.230 177.230 173.883 3.347 RESID 94 (N): CA 52.631 52.631 54.074 -1.443 RESID 94 (N): CB 38.093 38.093 37.936 0.157 RESID 94 (N): H 8.049 8.049 8.417 -0.368 RESID 95 (M): N 117.771 117.771 115.623 2.148 RESID 95 (M): HA 4.048 4.048 4.384 -0.336 RESID 95 (M): C 178.005 178.005 174.147 3.858 RESID 95 (M): CA 58.275 58.275 56.701 1.574 RESID 95 (M): CB 32.327 32.327 32.586 -0.258 RESID 95 (M): H 7.489 7.489 8.357 -0.868 RESID 96 (D): N 115.629 115.629 119.708 -4.079 RESID 96 (D): HA 4.603 4.603 4.762 -0.159 RESID 96 (D): C 175.593 175.593 174.038 1.555 RESID 96 (D): CA 54.940 54.940 54.069 0.871 RESID 96 (D): CB 39.445 39.445 41.355 -1.910 RESID 96 (D): H 7.777 7.777 8.541 -0.764 RESID 97 (L): N 116.343 116.343 119.403 -3.060 RESID 97 (L): HA 4.617 4.617 4.610 0.007 RESID 97 (L): C 174.835 174.835 176.916 -2.081 RESID 97 (L): CA 54.433 54.433 55.548 -1.115 RESID 97 (L): CB 39.082 39.082 42.470 -3.388 RESID 97 (L): H 8.027 8.027 7.743 0.284 RESID 98 (L): N 118.769 118.769 121.816 -3.047 RESID 98 (L): HA 3.364 3.364 4.065 -0.701 RESID 98 (L): C 177.586 177.586 178.217 -0.631 RESID 98 (L): CA 57.219 57.219 58.381 -1.162 RESID 98 (L): CB 39.100 39.100 41.080 -1.980 RESID 98 (L): H 7.798 7.798 8.109 -0.311 RESID 99 (K): N 117.567 117.567 117.766 -0.199 RESID 99 (K): HA 3.416 3.416 4.012 -0.596 RESID 99 (K): C 177.639 177.639 179.375 -1.736 RESID 99 (K): CA 60.833 60.833 59.181 1.652 RESID 99 (K): CB 32.044 32.044 31.626 0.418 RESID 99 (K): H 7.603 7.603 8.530 -0.927 RESID 100 (Q): N 114.564 114.564 118.693 -4.129 RESID 100 (Q): HA 3.812 3.812 4.172 -0.360 RESID 100 (Q): C 178.165 178.165 178.158 0.007 RESID 100 (Q): CA 58.784 58.784 58.114 0.671 RESID 100 (Q): CB 27.483 27.483 28.362 -0.879 RESID 100 (Q): H 7.625 7.625 7.858 -0.233 RESID 101 (A): N 121.499 121.499 123.419 -1.920 RESID 101 (A): HA 3.288 3.288 3.975 -0.687 RESID 101 (A): C 178.865 178.865 179.808 -0.943 RESID 101 (A): CA 54.964 54.964 55.077 -0.113 RESID 101 (A): CB 17.861 17.861 18.041 -0.180 RESID 101 (A): H 7.355 7.355 7.497 -0.142 RESID 102 (L): N 115.061 115.061 118.441 -3.380 RESID 102 (L): HA 4.766 4.766 3.905 0.861 RESID 102 (L): C 179.324 179.324 179.218 0.106 RESID 102 (L): CA 57.496 57.496 57.474 0.022 RESID 102 (L): CB 41.728 41.728 42.065 -0.336 RESID 102 (L): H 7.941 7.941 8.296 -0.355 RESID 103 (L): N 115.920 115.920 119.314 -3.394 RESID 103 (L): HA 4.837 4.837 4.048 0.789 RESID 103 (L): C 178.500 178.500 178.800 -0.300 RESID 103 (L): CA 54.889 54.889 57.567 -2.678 RESID 103 (L): CB 43.766 43.766 41.916 1.850 RESID 103 (L): H 8.266 8.266 7.339 0.927 RESID 105 (L): HA 4.635 4.635 3.921 0.714 RESID 105 (L): C 175.743 175.743 178.878 -3.135 RESID 105 (L): CA 58.097 58.097 57.722 0.375 RESID 105 (L): CB 38.778 38.778 40.723 -1.945 RESID 106 (H): N 122.167 122.167 119.790 2.377 RESID 106 (H): HA 4.266 4.266 4.095 0.171 RESID 106 (H): CA 57.114 57.114 59.921 -2.807 RESID 106 (H): CB 30.125 30.125 29.533 0.592 RESID 106 (H): H 8.252 8.252 7.922 0.330 RESID 107 (N): C 179.694 179.694 177.524 2.170 RESID 107 (N): CA 58.331 58.331 56.342 1.989 RESID 107 (N): CB 41.997 41.997 38.437 3.560 RESID 108 (D): N 122.462 122.462 120.521 1.941 RESID 108 (D): C 179.328 179.328 177.941 1.387 RESID 108 (D): CA 57.689 57.689 56.458 1.231 RESID 108 (D): CB 42.040 42.040 41.002 1.038 RESID 108 (D): H 8.174 8.174 7.774 0.400 RESID 109 (L): N 115.664 115.664 119.407 -3.743 RESID 109 (L): HA 4.852 4.852 4.348 0.504 RESID 109 (L): C 178.510 178.510 178.093 0.417 RESID 109 (L): CA 55.154 55.154 56.581 -1.427 RESID 109 (L): CB 44.148 44.148 42.599 1.549 RESID 109 (L): H 8.380 8.380 7.894 0.486 RESID 110 (H): N 118.905 118.905 117.313 1.592 RESID 110 (H): HA 3.910 3.910 4.380 -0.470 RESID 110 (H): C 176.152 176.152 176.411 -0.259 RESID 110 (H): CA 61.012 61.012 58.480 2.532 RESID 110 (H): CB 28.112 28.112 29.515 -1.403 RESID 110 (H): H 8.518 8.518 8.718 -0.200 RESID 111 (E): N 117.923 117.923 116.746 1.177 RESID 111 (E): HA 3.731 3.731 4.220 -0.489 RESID 111 (E): C 176.596 176.596 176.501 0.095 RESID 111 (E): CA 58.394 58.394 57.213 1.181 RESID 111 (E): CB 29.044 29.044 29.619 -0.575 RESID 111 (E): H 8.018 8.018 8.073 -0.055 RESID 112 (Y): N 114.607 114.607 117.124 -2.517 RESID 112 (Y): HA 4.437 4.437 4.603 -0.166 RESID 112 (Y): C 174.448 174.448 176.669 -2.221 RESID 112 (Y): CA 57.772 57.772 59.768 -1.996 RESID 112 (Y): CB 39.987 39.987 41.270 -1.283 RESID 112 (Y): H 7.905 7.905 8.096 -0.191 RESID 113 (V): N 118.003 118.003 121.189 -3.186 RESID 113 (V): HA 4.106 4.106 3.965 0.141 RESID 113 (V): C 175.134 175.134 175.279 -0.145 RESID 113 (V): CA 62.687 62.687 62.831 -0.144 RESID 113 (V): CB 34.228 34.228 31.005 3.223 RESID 113 (V): H 6.976 6.976 7.670 -0.694 N HA C CA CB H RESID 28 (K): -5.192 0.673 0.554 -0.367 2.101 -0.447 RESID 29 (Q): -1.955 0.121 0.336 0.505 0.034 0.893 RESID 30 (E): 0.544 -0.443 -1.087 1.286 -1.541 0.660 RESID 31 (L): 5.330 -0.378 -3.440 -0.305 -2.599 0.690 RESID 32 (I): -1.766 1.519 0.804 -2.395 -1.437 0.479 RESID 33 (L): ----- -0.628 5.179 4.350 -3.402 ----- RESID 34 (V): 3.833 -0.440 4.056 4.801 3.983 -0.278 RESID 35 (L): -6.603 -0.294 0.153 4.005 -1.588 -0.852 RESID 36 (K): -6.036 ----- 3.127 2.771 -1.313 -0.713 RESID 37 (G): -0.408 ----- 1.334 2.564 ----- 0.655 RESID 38 (E): -4.239 -0.160 0.076 0.028 -1.456 0.053 RESID 39 (L): -3.594 -0.283 0.265 0.384 0.753 -0.734 RESID 40 (D): -2.504 0.068 1.131 -1.969 -1.456 -0.074 RESID 41 (L): 6.881 -0.140 -2.119 -0.291 -1.619 0.887 RESID 42 (H): -6.864 -0.002 1.409 0.361 1.282 -0.243 RESID 43 (S): -3.335 -0.009 -1.299 -1.459 2.264 -0.695 RESID 44 (K): -2.871 ----- 0.240 1.438 -2.345 0.237 RESID 45 (N): 1.438 0.100 0.317 0.573 0.457 -0.034 RESID 46 (M): -0.448 0.185 1.027 -3.670 -2.502 -0.358 RESID 47 (K): 2.485 -0.146 1.041 1.390 -0.217 0.565 RESID 48 (N): -0.997 -0.579 0.469 0.284 -0.449 0.488 RESID 49 (V): 0.486 0.071 -0.851 0.138 1.123 0.156 RESID 50 (I): 0.384 0.702 1.875 -6.372 3.281 0.622 RESID 51 (N): -1.280 -0.461 0.804 0.526 -0.019 0.219 RESID 52 (N): -0.888 0.017 -0.640 -0.081 0.043 0.309 RESID 53 (A): 0.841 0.514 1.552 -0.230 -0.419 -1.059 RESID 54 (K): 0.616 -0.286 -0.302 1.174 -0.274 0.749 RESID 55 (K): -0.210 -0.053 0.458 0.683 -0.351 0.235 RESID 56 (N): 1.500 0.158 2.355 -0.116 -1.249 -0.043 RESID 57 (L): 0.965 0.313 -0.409 -0.117 1.416 0.422 RESID 58 (E): 1.383 -0.031 -1.753 1.869 1.253 0.841 RESID 59 (K): -1.229 0.555 -0.814 0.766 0.622 0.940 RESID 60 (Y): 1.529 -0.040 0.475 2.548 0.078 0.455 RESID 61 (F): -1.144 0.042 1.028 0.825 -1.252 0.386 RESID 62 (K): -0.538 0.098 0.746 0.630 0.342 0.249 RESID 63 (E): -1.185 -0.408 -0.528 0.192 -1.740 -0.109 RESID 64 (H): -2.535 -0.324 -0.775 2.744 1.467 -1.414 RESID 65 (F): 2.702 1.193 1.372 -1.721 2.717 0.524 RESID 66 (K): 8.133 -0.342 3.198 2.695 -1.986 1.203 RESID 67 (E): -4.557 -0.313 0.653 0.202 -3.581 0.559 RESID 68 (F): -2.512 -0.427 -0.961 2.172 2.244 -1.289 RESID 69 (D): 6.230 -0.123 -1.108 1.184 -0.216 -0.032 RESID 70 (K): -8.432 -0.212 0.661 0.696 -0.619 -0.845 RESID 71 (I): 3.671 0.387 0.560 -1.280 -1.953 1.268 RESID 72 (S): 1.744 -0.099 -0.470 1.182 0.082 0.346 RESID 73 (Y): -1.395 0.823 -0.084 0.093 1.342 -0.179 RESID 74 (D): -0.137 0.309 1.183 -0.036 0.712 0.817 RESID 75 (I): ----- -0.164 3.302 -0.529 -0.915 -0.850 RESID 76 (S): -2.180 0.571 1.425 0.021 -1.332 0.242 RESID 77 (T): 1.894 0.805 -0.849 -3.379 1.886 0.227 RESID 78 (P): ----- ----- 2.845 -0.920 0.230 ----- RESID 79 (I): 2.274 0.362 2.415 5.250 0.450 0.803 RESID 80 (N): 0.776 0.057 4.380 2.309 0.586 0.536 RESID 81 (F): 7.996 ----- 0.748 -2.660 -1.403 1.192 RESID 82 (L): -4.777 0.379 -0.646 -0.402 0.702 1.300 RESID 83 (C): 0.074 0.665 0.551 -0.981 -0.244 0.742 RESID 84 (I): -0.817 0.186 1.146 -0.581 0.265 1.353 RESID 85 (F): -0.997 0.059 0.465 1.362 -1.679 -0.397 RESID 86 (I): 1.083 0.198 0.352 -1.735 -1.557 0.654 RESID 87 (P): ----- 0.273 2.260 -0.329 0.870 ----- RESID 88 (T): -4.497 -0.113 2.551 -0.089 -3.926 -0.268 RESID 89 (L): -5.210 -0.636 -0.910 -0.841 -0.782 -0.941 RESID 90 (F): -4.175 1.475 1.573 -3.472 1.440 -0.472 RESID 91 (D): 0.976 0.528 1.100 -1.426 1.064 1.700 RESID 92 (M): -8.896 -0.262 3.090 3.772 0.051 0.321 RESID 93 (N): -5.550 -0.034 1.798 1.003 -1.685 0.041 RESID 94 (N): -0.694 0.527 3.347 -1.443 0.157 -0.368 RESID 95 (M): 2.148 -0.336 3.858 1.574 -0.258 -0.868 RESID 96 (D): -4.079 -0.159 1.555 0.871 -1.910 -0.764 RESID 97 (L): -3.060 0.007 -2.081 -1.115 -3.388 0.284 RESID 98 (L): -3.047 -0.701 -0.631 -1.162 -1.980 -0.311 RESID 99 (K): -0.199 -0.596 -1.736 1.652 0.418 -0.927 RESID 100 (Q): -4.129 -0.360 0.007 0.671 -0.879 -0.233 RESID 101 (A): -1.920 -0.687 -0.943 -0.113 -0.180 -0.142 RESID 102 (L): -3.380 0.861 0.106 0.022 -0.336 -0.355 RESID 103 (L): -3.394 0.789 -0.300 -2.678 1.850 0.927 RESID 105 (L): ----- 0.714 -3.135 0.375 -1.945 ----- RESID 106 (H): 2.377 0.171 ----- -2.807 0.592 0.330 RESID 107 (N): ----- ----- 2.170 1.989 3.560 ----- RESID 108 (D): 1.941 ----- 1.387 1.231 1.038 0.400 RESID 109 (L): -3.743 0.504 0.417 -1.427 1.549 0.486 RESID 110 (H): 1.592 -0.470 -0.259 2.532 -1.403 -0.200 RESID 111 (E): 1.177 -0.489 0.095 1.181 -0.575 -0.055 RESID 112 (Y): -2.517 -0.166 -2.221 -1.996 -1.283 -0.191 RESID 113 (V): -3.186 0.141 -0.145 -0.144 3.223 -0.694 DATA CS_STAT_INFO N RMS: 3.516 ppm Count: 79 Average Difference: 0.865 +/- 3.430 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 79 Average Difference: -0.071 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 1.749 ppm Count: 85 Average Difference: -0.623 +/- 1.644 ppm DATA CS_STAT_INFO CA RMS: 1.932 ppm Count: 86 Average Difference: -0.230 +/- 1.930 ppm DATA CS_STAT_INFO CB RMS: 1.649 ppm Count: 85 Average Difference: 0.173 +/- 1.649 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 80 Average Difference: -0.125 +/- 0.668 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 5.238 -0.899 RESID 27 (S): C 175.743 175.743 172.636 3.107 RESID 27 (S): CA 60.497 60.497 57.605 2.892 RESID 27 (S): CB 63.659 63.659 65.959 -2.300 RESID 28 (K): N 118.099 118.099 117.076 1.023 RESID 28 (K): HA 5.218 5.218 4.624 0.594 RESID 28 (K): C 175.699 175.699 174.552 1.147 RESID 28 (K): CA 55.545 55.545 55.937 -0.392 RESID 28 (K): CB 35.913 35.913 34.167 1.746 RESID 28 (K): H 7.785 7.785 8.337 -0.552 RESID 29 (Q): N 122.481 122.481 117.874 4.607 RESID 29 (Q): HA 4.738 4.738 4.466 0.272 RESID 29 (Q): C 174.277 174.277 173.264 1.013 RESID 29 (Q): CA 55.525 55.525 55.222 0.303 RESID 29 (Q): CB 32.870 32.870 33.983 -1.113 RESID 29 (Q): H 9.283 9.283 8.188 1.095 RESID 30 (E): N 122.881 122.881 121.437 1.444 RESID 30 (E): HA 4.276 4.276 5.127 -0.851 RESID 30 (E): C 173.313 173.313 175.245 -1.932 RESID 30 (E): CA 55.954 55.954 54.659 1.295 RESID 30 (E): CB 31.054 31.054 31.716 -0.662 RESID 30 (E): H 9.188 9.188 8.397 0.791 RESID 31 (L): N 130.328 130.328 123.941 6.387 RESID 31 (L): HA 4.293 4.293 4.700 -0.407 RESID 31 (L): C 171.909 171.909 176.154 -4.245 RESID 31 (L): CA 53.281 53.281 53.838 -0.557 RESID 31 (L): CB 42.450 42.450 45.115 -2.665 RESID 31 (L): H 9.016 9.016 8.352 0.664 RESID 32 (I): N 120.632 120.632 119.910 0.722 RESID 32 (I): HA 5.528 5.528 5.055 0.473 RESID 32 (I): C 175.735 175.735 174.964 0.771 RESID 32 (I): CA 59.224 59.224 58.711 0.513 RESID 32 (I): CB 36.625 36.625 38.093 -1.468 RESID 32 (I): H 8.738 8.738 8.277 0.461 RESID 33 (L): HA 3.997 3.997 4.758 -0.761 RESID 33 (L): C 180.030 180.030 175.098 4.932 RESID 33 (L): CA 58.333 58.333 54.070 4.263 RESID 33 (L): CB 41.433 41.433 44.880 -3.447 RESID 34 (V): N 124.025 124.025 118.852 5.173 RESID 34 (V): HA 3.617 3.617 4.246 -0.629 RESID 34 (V): C 178.222 178.222 174.962 3.260 RESID 34 (V): CA 66.122 66.122 61.511 4.611 RESID 34 (V): CB 37.942 37.942 33.658 4.284 RESID 34 (V): H 7.751 7.751 8.593 -0.842 RESID 35 (L): N 120.009 120.009 126.726 -6.717 RESID 35 (L): HA 4.276 4.276 4.157 0.119 RESID 35 (L): C 175.855 175.855 177.862 -2.007 RESID 35 (L): CA 57.375 57.375 58.444 -1.069 RESID 35 (L): CB 43.089 43.089 42.528 0.561 RESID 35 (L): H 7.532 7.532 8.861 -1.329 RESID 36 (K): N 115.805 115.805 114.655 1.150 RESID 36 (K): C 178.903 178.903 176.513 2.390 RESID 36 (K): CA 58.347 58.347 56.614 1.733 RESID 36 (K): CB 32.903 32.903 34.839 -1.936 RESID 36 (K): H 7.501 7.501 7.805 -0.304 RESID 37 (G): N 110.626 110.626 107.711 2.915 RESID 37 (G): C 174.865 174.865 172.394 2.471 RESID 37 (G): CA 47.466 47.466 45.738 1.728 RESID 37 (G): H 8.811 8.811 7.938 0.873 RESID 38 (E): N 116.098 116.098 119.716 -3.618 RESID 38 (E): HA 4.302 4.302 4.445 -0.143 RESID 38 (E): C 176.681 176.681 176.273 0.408 RESID 38 (E): CA 57.184 57.184 55.366 1.818 RESID 38 (E): CB 28.829 28.829 30.410 -1.581 RESID 38 (E): H 8.763 8.763 8.234 0.529 RESID 39 (L): N 119.439 119.439 123.804 -4.365 RESID 39 (L): HA 4.266 4.266 4.097 0.169 RESID 39 (L): C 176.016 176.016 175.081 0.935 RESID 39 (L): CA 54.725 54.725 55.835 -1.110 RESID 39 (L): CB 43.602 43.602 41.878 1.724 RESID 39 (L): H 7.167 7.167 8.546 -1.379 RESID 40 (D): N 120.105 120.105 123.155 -3.050 RESID 40 (D): HA 4.728 4.728 4.705 0.023 RESID 40 (D): C 178.198 178.198 176.253 1.945 RESID 40 (D): CA 52.190 52.190 53.029 -0.839 RESID 40 (D): CB 40.557 40.557 42.119 -1.562 RESID 40 (D): H 8.596 8.596 8.098 0.498 RESID 41 (L): N 125.023 125.023 122.080 2.943 RESID 41 (L): HA 3.753 3.753 3.915 -0.162 RESID 41 (L): C 175.113 175.113 177.263 -2.150 RESID 41 (L): CA 56.667 56.667 57.024 -0.357 RESID 41 (L): CB 39.849 39.849 41.094 -1.245 RESID 41 (L): H 9.029 9.029 8.669 0.360 RESID 42 (H): N 113.184 113.184 118.246 -5.062 RESID 42 (H): HA 4.524 4.524 4.258 0.266 RESID 42 (H): C 175.855 175.855 174.219 1.636 RESID 42 (H): CA 55.916 55.916 57.431 -1.515 RESID 42 (H): CB 30.137 30.137 28.690 1.447 RESID 42 (H): H 8.065 8.065 8.442 -0.377 RESID 43 (S): N 116.013 116.013 113.101 2.912 RESID 43 (S): HA 4.524 4.524 4.498 0.026 RESID 43 (S): C 174.426 174.426 175.058 -0.632 RESID 43 (S): CA 58.206 58.206 59.440 -1.234 RESID 43 (S): CB 65.517 65.517 64.493 1.024 RESID 43 (S): H 7.511 7.511 8.432 -0.921 RESID 44 (K): N 123.332 123.332 122.428 0.904 RESID 44 (K): C 177.791 177.791 178.151 -0.360 RESID 44 (K): CA 59.456 59.456 59.223 0.233 RESID 44 (K): CB 30.172 30.172 32.514 -2.342 RESID 44 (K): H 8.846 8.846 8.376 0.470 RESID 45 (N): N 118.501 118.501 118.511 -0.010 RESID 45 (N): HA 4.470 4.470 4.393 0.077 RESID 45 (N): C 177.817 177.817 177.573 0.244 RESID 45 (N): CA 56.928 56.928 56.842 0.086 RESID 45 (N): CB 38.404 38.404 37.742 0.662 RESID 45 (N): H 8.545 8.545 8.435 0.110 RESID 46 (M): N 116.171 116.171 116.345 -0.174 RESID 46 (M): HA 4.471 4.471 4.259 0.212 RESID 46 (M): C 178.964 178.964 177.953 1.011 RESID 46 (M): CA 55.467 55.467 58.855 -3.389 RESID 46 (M): CB 29.707 29.707 32.289 -2.582 RESID 46 (M): H 7.379 7.379 7.982 -0.603 RESID 47 (K): N 121.054 121.054 118.766 2.288 RESID 47 (K): HA 3.884 3.884 3.953 -0.069 RESID 47 (K): C 179.310 179.310 178.837 0.473 RESID 47 (K): CA 60.339 60.339 59.173 1.166 RESID 47 (K): CB 31.750 31.750 32.128 -0.378 RESID 47 (K): H 8.450 8.450 7.697 0.753 RESID 48 (N): N 117.137 117.137 118.115 -0.978 RESID 48 (N): HA 3.881 3.881 4.472 -0.591 RESID 48 (N): C 177.733 177.733 177.493 0.240 RESID 48 (N): CA 56.540 56.540 56.278 0.262 RESID 48 (N): CB 38.333 38.333 38.554 -0.221 RESID 48 (N): H 7.896 7.896 7.969 -0.073 RESID 49 (V): N 121.225 121.225 120.384 0.841 RESID 49 (V): HA 3.679 3.679 3.461 0.218 RESID 49 (V): C 176.675 176.675 177.378 -0.703 RESID 49 (V): CA 66.434 66.434 66.851 -0.417 RESID 49 (V): CB 32.069 32.069 31.151 0.918 RESID 49 (V): H 7.869 7.869 7.455 0.414 RESID 50 (I): N 120.523 120.523 119.415 1.108 RESID 50 (I): HA 4.250 4.250 3.515 0.735 RESID 50 (I): C 179.831 179.831 177.523 2.308 RESID 50 (I): CA 57.940 57.940 64.950 -7.010 RESID 50 (I): CB 40.112 40.112 37.874 2.238 RESID 50 (I): H 8.093 8.093 7.572 0.521 RESID 51 (N): N 117.280 117.280 117.378 -0.098 RESID 51 (N): HA 4.019 4.019 4.490 -0.471 RESID 51 (N): C 178.496 178.496 177.584 0.912 RESID 51 (N): CA 56.612 56.612 56.275 0.337 RESID 51 (N): CB 38.355 38.355 38.032 0.323 RESID 51 (N): H 7.953 7.953 7.846 0.107 RESID 52 (N): N 118.893 118.893 119.388 -0.495 RESID 52 (N): HA 4.415 4.415 4.497 -0.082 RESID 52 (N): C 176.434 176.434 176.730 -0.296 RESID 52 (N): CA 56.770 56.770 56.382 0.388 RESID 52 (N): CB 38.353 38.353 38.847 -0.494 RESID 52 (N): H 8.347 8.347 7.938 0.409 RESID 53 (A): N 122.291 122.291 122.248 0.043 RESID 53 (A): HA 4.514 4.514 3.969 0.545 RESID 53 (A): C 180.689 180.689 179.165 1.524 RESID 53 (A): CA 54.901 54.901 55.421 -0.520 RESID 53 (A): CB 17.901 17.901 18.209 -0.308 RESID 53 (A): H 7.706 7.706 8.800 -1.094 RESID 54 (K): N 119.091 119.091 117.692 1.399 RESID 54 (K): HA 3.837 3.837 4.108 -0.271 RESID 54 (K): C 178.066 178.066 178.383 -0.317 RESID 54 (K): CA 60.306 60.306 59.115 1.190 RESID 54 (K): CB 32.088 32.088 32.372 -0.284 RESID 54 (K): H 8.375 8.375 7.664 0.711 RESID 55 (K): N 119.370 119.370 119.856 -0.486 RESID 55 (K): HA 3.873 3.873 3.922 -0.049 RESID 55 (K): C 179.819 179.819 179.427 0.392 RESID 55 (K): CA 60.286 60.286 59.629 0.657 RESID 55 (K): CB 31.990 31.990 32.275 -0.285 RESID 55 (K): H 8.259 8.259 7.566 0.693 RESID 56 (N): N 119.303 119.303 117.876 1.427 RESID 56 (N): HA 4.409 4.409 4.261 0.148 RESID 56 (N): C 178.899 178.899 176.943 1.956 RESID 56 (N): CA 55.740 55.740 56.085 -0.345 RESID 56 (N): CB 37.103 37.103 38.647 -1.544 RESID 56 (N): H 8.235 8.235 8.331 -0.096 RESID 57 (L): N 123.252 123.252 122.050 1.202 RESID 57 (L): HA 4.682 4.682 4.241 0.441 RESID 57 (L): C 178.541 178.541 179.209 -0.668 RESID 57 (L): CA 58.199 58.199 58.527 -0.328 RESID 57 (L): CB 42.626 42.626 41.984 0.642 RESID 57 (L): H 8.210 8.210 7.599 0.611 RESID 58 (E): N 118.795 118.795 117.615 1.180 RESID 58 (E): HA 4.003 4.003 4.034 -0.031 RESID 58 (E): C 177.333 177.333 178.996 -1.663 RESID 58 (E): CA 61.145 61.145 59.339 1.806 RESID 58 (E): CB 30.312 30.312 29.128 1.184 RESID 58 (E): H 8.846 8.846 7.957 0.889 RESID 59 (K): N 118.325 118.325 119.750 -1.425 RESID 59 (K): HA 4.475 4.475 3.974 0.501 RESID 59 (K): C 178.428 178.428 179.311 -0.883 RESID 59 (K): CA 60.145 60.145 58.943 1.202 RESID 59 (K): CB 32.688 32.688 31.896 0.792 RESID 59 (K): H 8.373 8.373 7.474 0.899 RESID 60 (Y): N 119.345 119.345 118.115 1.230 RESID 60 (Y): HA 4.327 4.327 4.727 -0.400 RESID 60 (Y): C 178.899 178.899 178.484 0.415 RESID 60 (Y): CA 62.394 62.394 59.144 3.250 RESID 60 (Y): CB 38.294 38.294 38.056 0.238 RESID 60 (Y): H 7.532 7.532 7.225 0.307 RESID 61 (F): N 118.931 118.931 119.810 -0.879 RESID 61 (F): HA 4.328 4.328 4.376 -0.048 RESID 61 (F): C 178.450 178.450 177.682 0.768 RESID 61 (F): CA 62.394 62.394 61.214 1.181 RESID 61 (F): CB 37.923 37.923 39.349 -1.426 RESID 61 (F): H 8.607 8.607 8.053 0.554 RESID 62 (K): N 118.337 118.337 119.031 -0.694 RESID 62 (K): HA 4.302 4.302 4.306 -0.004 RESID 62 (K): C 178.333 178.333 177.551 0.782 RESID 62 (K): CA 59.311 59.311 58.709 0.602 RESID 62 (K): CB 32.849 32.849 32.732 0.117 RESID 62 (K): H 8.615 8.615 8.595 0.020 RESID 63 (E): N 116.360 116.360 117.275 -0.915 RESID 63 (E): HA 3.926 3.926 4.345 -0.419 RESID 63 (E): C 177.317 177.317 178.165 -0.848 RESID 63 (E): CA 58.316 58.316 57.968 0.348 RESID 63 (E): CB 29.356 29.356 30.755 -1.399 RESID 63 (E): H 7.547 7.547 7.945 -0.398 RESID 64 (H): N 113.580 113.580 116.668 -3.088 RESID 64 (H): HA 4.421 4.421 4.745 -0.324 RESID 64 (H): C 173.911 173.911 174.416 -0.505 RESID 64 (H): CA 58.082 58.082 54.893 3.189 RESID 64 (H): CB 31.835 31.835 31.223 0.612 RESID 64 (H): H 7.013 7.013 8.292 -1.279 RESID 65 (F): N 119.434 119.434 118.625 0.809 RESID 65 (F): HA 4.936 4.936 3.464 1.472 RESID 65 (F): C 175.232 175.232 174.292 0.940 RESID 65 (F): CA 57.223 57.223 59.129 -1.906 RESID 65 (F): CB 40.362 40.362 36.934 3.428 RESID 65 (F): H 8.340 8.340 8.169 0.171 RESID 66 (K): N 123.217 123.217 117.462 5.755 RESID 66 (K): HA 4.288 4.288 4.343 -0.055 RESID 66 (K): C 177.685 177.685 174.967 2.718 RESID 66 (K): CA 58.798 58.798 55.975 2.823 RESID 66 (K): CB 32.473 32.473 34.926 -2.453 RESID 66 (K): H 8.590 8.590 7.735 0.855 RESID 67 (E): N 117.085 117.085 119.546 -2.461 RESID 67 (E): HA 4.361 4.361 4.253 0.108 RESID 67 (E): C 175.770 175.770 174.987 0.783 RESID 67 (E): CA 56.364 56.364 57.283 -0.919 RESID 67 (E): CB 29.103 29.103 28.819 0.284 RESID 67 (E): H 8.969 8.969 8.417 0.552 RESID 68 (F): N 121.127 121.127 123.321 -2.194 RESID 68 (F): HA 4.272 4.272 4.718 -0.446 RESID 68 (F): C 173.621 173.621 173.999 -0.378 RESID 68 (F): CA 59.096 59.096 56.801 2.295 RESID 68 (F): CB 40.772 40.772 39.745 1.027 RESID 68 (F): H 7.752 7.752 8.401 -0.649 RESID 69 (D): N 125.720 125.720 119.809 5.911 RESID 69 (D): HA 4.603 4.603 4.757 -0.154 RESID 69 (D): C 173.387 173.387 174.515 -1.128 RESID 69 (D): CA 54.881 54.881 54.142 0.739 RESID 69 (D): CB 41.806 41.806 43.512 -1.706 RESID 69 (D): H 7.767 7.767 7.816 -0.049 RESID 70 (K): N 115.004 115.004 123.523 -8.519 RESID 70 (K): HA 4.449 4.449 4.691 -0.242 RESID 70 (K): C 175.841 175.841 174.856 0.985 RESID 70 (K): CA 55.486 55.486 54.753 0.733 RESID 70 (K): CB 34.781 34.781 35.284 -0.503 RESID 70 (K): H 7.305 7.305 7.908 -0.603 RESID 71 (I): N 122.809 122.809 121.640 1.169 RESID 71 (I): HA 4.709 4.709 4.344 0.365 RESID 71 (I): C 175.120 175.120 174.446 0.674 RESID 71 (I): CA 59.252 59.252 60.705 -1.453 RESID 71 (I): CB 39.302 39.302 41.179 -1.877 RESID 71 (I): H 9.522 9.522 8.355 1.167 RESID 72 (S): N 121.741 121.741 120.587 1.154 RESID 72 (S): HA 4.920 4.920 5.042 -0.122 RESID 72 (S): C 172.157 172.157 172.484 -0.327 RESID 72 (S): CA 57.730 57.730 56.444 1.286 RESID 72 (S): CB 65.634 65.634 65.645 -0.011 RESID 72 (S): H 8.760 8.760 8.440 0.320 RESID 73 (Y): N 118.245 118.245 116.739 1.506 RESID 73 (Y): HA 5.721 5.721 5.060 0.661 RESID 73 (Y): C 173.231 173.231 173.416 -0.185 RESID 73 (Y): CA 56.230 56.230 57.169 -0.939 RESID 73 (Y): CB 42.383 42.383 40.811 1.572 RESID 73 (Y): H 8.275 8.275 8.428 -0.153 RESID 74 (D): N 120.379 120.379 119.694 0.685 RESID 74 (D): HA 5.055 5.055 4.643 0.412 RESID 74 (D): C 174.827 174.827 173.813 1.014 RESID 74 (D): CA 53.601 53.601 53.002 0.599 RESID 74 (D): CB 45.640 45.640 44.623 1.018 RESID 74 (D): H 9.332 9.332 8.236 1.096 RESID 75 (I): HA 4.584 4.584 5.066 -0.482 RESID 75 (I): C 177.411 177.411 174.997 2.414 RESID 75 (I): CA 59.209 59.209 58.950 0.259 RESID 75 (I): CB 40.768 40.768 41.709 -0.941 RESID 75 (I): H 7.501 7.501 8.242 -0.741 RESID 76 (S): N 117.836 117.836 113.860 3.976 RESID 76 (S): HA 5.450 5.450 4.745 0.705 RESID 76 (S): C 173.767 173.767 172.324 1.443 RESID 76 (S): CA 57.758 57.758 58.417 -0.659 RESID 76 (S): CB 64.462 64.462 64.758 -0.296 RESID 76 (S): H 9.050 9.050 8.454 0.596 RESID 77 (T): N 117.435 117.435 113.245 4.190 RESID 77 (T): HA 4.959 4.959 4.196 0.763 RESID 77 (T): C 172.636 172.636 173.940 -1.304 RESID 77 (T): CA 58.870 58.870 61.802 -2.932 RESID 77 (T): CB 69.935 69.935 68.347 1.588 RESID 77 (T): H 8.601 8.601 8.140 0.461 RESID 78 (P): C 179.328 179.328 177.497 1.831 RESID 78 (P): CA 63.483 63.483 64.369 -0.886 RESID 78 (P): CB 32.162 32.162 31.810 0.352 RESID 79 (I): N 120.707 120.707 118.604 2.103 RESID 79 (I): HA 4.621 4.621 4.136 0.485 RESID 79 (I): C 177.212 177.212 174.738 2.474 RESID 79 (I): CA 65.921 65.921 60.588 5.333 RESID 79 (I): CB 37.468 37.468 37.594 -0.126 RESID 79 (I): H 8.227 8.227 7.657 0.570 RESID 80 (N): N 118.168 118.168 116.006 2.162 RESID 80 (N): HA 4.430 4.430 4.373 0.057 RESID 80 (N): C 178.172 178.172 173.767 4.405 RESID 80 (N): CA 56.763 56.763 54.127 2.636 RESID 80 (N): CB 38.087 38.087 37.074 1.013 RESID 80 (N): H 8.466 8.466 7.639 0.827 RESID 81 (F): N 129.059 129.059 119.156 9.903 RESID 81 (F): C 174.016 174.016 174.799 -0.783 RESID 81 (F): CA 54.819 54.819 57.816 -2.997 RESID 81 (F): CB 39.773 39.773 40.690 -0.917 RESID 81 (F): H 9.152 9.152 7.855 1.297 RESID 82 (L): N 124.640 124.640 126.596 -1.956 RESID 82 (L): HA 4.993 4.993 4.647 0.346 RESID 82 (L): C 173.695 173.695 175.717 -2.022 RESID 82 (L): CA 53.750 53.750 53.345 0.405 RESID 82 (L): CB 44.936 44.936 40.531 4.405 RESID 82 (L): H 9.147 9.147 8.379 0.768 RESID 83 (C): N 126.066 126.066 121.955 4.111 RESID 83 (C): HA 5.238 5.238 4.912 0.326 RESID 83 (C): C 173.733 173.733 174.781 -1.048 RESID 83 (C): CA 56.361 56.361 57.139 -0.778 RESID 83 (C): CB 28.374 28.374 27.893 0.481 RESID 83 (C): H 9.065 9.065 8.481 0.584 RESID 84 (I): N 126.110 126.110 125.781 0.329 RESID 84 (I): HA 4.359 4.359 4.364 -0.005 RESID 84 (I): C 174.745 174.745 174.223 0.522 RESID 84 (I): CA 60.519 60.519 61.704 -1.185 RESID 84 (I): CB 40.358 40.358 38.932 1.425 RESID 84 (I): H 9.426 9.426 8.452 0.974 RESID 85 (F): N 126.315 126.315 127.869 -1.554 RESID 85 (F): HA 5.019 5.019 4.777 0.242 RESID 85 (F): C 175.358 175.358 174.418 0.940 RESID 85 (F): CA 57.731 57.731 56.761 0.970 RESID 85 (F): CB 38.742 38.742 40.967 -2.225 RESID 85 (F): H 8.337 8.337 8.262 0.075 RESID 86 (I): N 126.561 126.561 126.667 -0.106 RESID 86 (I): HA 4.903 4.903 4.803 0.100 RESID 86 (I): C 173.967 173.967 173.418 0.549 RESID 86 (I): CA 55.386 55.386 57.020 -1.634 RESID 86 (I): CB 38.811 38.811 40.520 -1.709 RESID 86 (I): H 9.161 9.161 8.658 0.503 RESID 87 (P): HA 5.022 5.022 4.811 0.211 RESID 87 (P): C 177.938 177.938 175.887 2.051 RESID 87 (P): CA 62.508 62.508 62.719 -0.211 RESID 87 (P): CB 32.534 32.534 31.511 1.023 RESID 88 (T): N 113.282 113.282 116.883 -3.601 RESID 88 (T): HA 4.486 4.486 4.554 -0.068 RESID 88 (T): C 176.082 176.082 172.401 3.681 RESID 88 (T): CA 60.306 60.306 59.665 0.641 RESID 88 (T): CB 66.727 66.727 71.469 -4.742 RESID 88 (T): H 8.003 8.003 7.993 0.010 RESID 89 (L): N 122.317 122.317 123.368 -1.051 RESID 89 (L): HA 4.009 4.009 4.716 -0.707 RESID 89 (L): C 175.776 175.776 175.437 0.339 RESID 89 (L): CA 53.969 53.969 53.643 0.326 RESID 89 (L): CB 41.996 41.996 44.032 -2.036 RESID 89 (L): H 7.822 7.822 8.512 -0.691 RESID 90 (F): N 114.801 114.801 124.418 -9.617 RESID 90 (F): HA 5.560 5.560 4.383 1.177 RESID 90 (F): C 175.869 175.869 174.690 1.179 RESID 90 (F): CA 55.096 55.096 57.903 -2.807 RESID 90 (F): CB 40.107 40.107 37.548 2.559 RESID 90 (F): H 7.110 7.110 9.036 -1.926 RESID 91 (D): N 127.244 127.244 125.607 1.637 RESID 91 (D): HA 4.557 4.557 4.485 0.072 RESID 91 (D): C 175.684 175.684 177.167 -1.483 RESID 91 (D): CA 52.969 52.969 55.239 -2.270 RESID 91 (D): CB 42.216 42.216 41.505 0.711 RESID 91 (D): H 9.852 9.852 8.410 1.442 RESID 92 (M): N 113.730 113.730 120.437 -6.707 RESID 92 (M): HA 4.278 4.278 4.188 0.090 RESID 92 (M): C 177.571 177.571 176.894 0.677 RESID 92 (M): CA 58.815 58.815 58.135 0.680 RESID 92 (M): CB 32.010 32.010 33.120 -1.109 RESID 92 (M): H 8.574 8.574 7.927 0.647 RESID 93 (N): N 115.175 115.175 115.397 -0.222 RESID 93 (N): HA 4.749 4.749 4.973 -0.224 RESID 93 (N): C 176.300 176.300 174.374 1.926 RESID 93 (N): CA 55.193 55.193 52.380 2.813 RESID 93 (N): CB 39.426 39.426 37.901 1.525 RESID 93 (N): H 8.576 8.576 8.333 0.243 RESID 94 (N): N 119.005 119.005 118.637 0.368 RESID 94 (N): HA 5.191 5.191 4.812 0.379 RESID 94 (N): C 177.230 177.230 175.447 1.783 RESID 94 (N): CA 52.631 52.631 53.367 -0.736 RESID 94 (N): CB 38.093 38.093 38.737 -0.644 RESID 94 (N): H 8.049 8.049 7.870 0.179 RESID 95 (M): N 117.771 117.771 117.916 -0.145 RESID 95 (M): HA 4.048 4.048 4.496 -0.448 RESID 95 (M): C 178.005 178.005 175.388 2.617 RESID 95 (M): CA 58.275 58.275 55.908 2.367 RESID 95 (M): CB 32.327 32.327 34.240 -1.913 RESID 95 (M): H 7.489 7.489 7.742 -0.253 RESID 96 (D): N 115.629 115.629 118.076 -2.447 RESID 96 (D): HA 4.603 4.603 4.747 -0.144 RESID 96 (D): C 175.593 175.593 175.356 0.237 RESID 96 (D): CA 54.940 54.940 55.038 -0.098 RESID 96 (D): CB 39.445 39.445 42.423 -2.978 RESID 96 (D): H 7.777 7.777 7.897 -0.120 RESID 97 (L): N 116.343 116.343 124.777 -8.434 RESID 97 (L): HA 4.617 4.617 4.497 0.120 RESID 97 (L): C 174.835 174.835 177.403 -2.568 RESID 97 (L): CA 54.433 54.433 55.677 -1.244 RESID 97 (L): CB 39.082 39.082 42.712 -3.630 RESID 97 (L): H 8.027 8.027 7.839 0.188 RESID 98 (L): N 118.769 118.769 121.747 -2.978 RESID 98 (L): HA 3.364 3.364 4.014 -0.650 RESID 98 (L): C 177.586 177.586 178.021 -0.435 RESID 98 (L): CA 57.219 57.219 56.878 0.341 RESID 98 (L): CB 39.100 39.100 41.846 -2.746 RESID 98 (L): H 7.798 7.798 8.441 -0.643 RESID 99 (K): N 117.567 117.567 117.902 -0.335 RESID 99 (K): HA 3.416 3.416 3.836 -0.420 RESID 99 (K): C 177.639 177.639 178.595 -0.956 RESID 99 (K): CA 60.833 60.833 59.490 1.343 RESID 99 (K): CB 32.044 32.044 32.082 -0.038 RESID 99 (K): H 7.603 7.603 8.088 -0.485 RESID 100 (Q): N 114.564 114.564 118.422 -3.858 RESID 100 (Q): HA 3.812 3.812 4.111 -0.299 RESID 100 (Q): C 178.165 178.165 177.994 0.171 RESID 100 (Q): CA 58.784 58.784 58.714 0.070 RESID 100 (Q): CB 27.483 27.483 28.957 -1.474 RESID 100 (Q): H 7.625 7.625 7.732 -0.107 RESID 101 (A): N 121.499 121.499 123.097 -1.598 RESID 101 (A): HA 3.288 3.288 4.067 -0.779 RESID 101 (A): C 178.865 178.865 179.666 -0.801 RESID 101 (A): CA 54.964 54.964 54.930 0.034 RESID 101 (A): CB 17.861 17.861 18.457 -0.596 RESID 101 (A): H 7.355 7.355 7.721 -0.366 RESID 102 (L): N 115.061 115.061 118.675 -3.614 RESID 102 (L): HA 4.766 4.766 4.065 0.701 RESID 102 (L): C 179.324 179.324 178.550 0.774 RESID 102 (L): CA 57.496 57.496 57.307 0.189 RESID 102 (L): CB 41.728 41.728 42.085 -0.357 RESID 102 (L): H 7.941 7.941 8.615 -0.674 RESID 103 (L): N 115.920 115.920 119.000 -3.080 RESID 103 (L): HA 4.837 4.837 4.133 0.704 RESID 103 (L): C 178.500 178.500 179.318 -0.818 RESID 103 (L): CA 54.889 54.889 57.335 -2.446 RESID 103 (L): CB 43.766 43.766 40.827 2.939 RESID 103 (L): H 8.266 8.266 7.268 0.998 RESID 105 (L): HA 4.635 4.635 4.123 0.512 RESID 105 (L): C 175.743 175.743 179.026 -3.283 RESID 105 (L): CA 58.097 58.097 58.578 -0.481 RESID 105 (L): CB 38.778 38.778 40.511 -1.733 RESID 106 (H): N 122.167 122.167 117.614 4.553 RESID 106 (H): HA 4.266 4.266 4.281 -0.015 RESID 106 (H): CA 57.114 57.114 59.477 -2.362 RESID 106 (H): CB 30.125 30.125 29.814 0.311 RESID 106 (H): H 8.252 8.252 8.136 0.116 RESID 107 (N): C 179.694 179.694 177.190 2.504 RESID 107 (N): CA 58.331 58.331 56.509 1.822 RESID 107 (N): CB 41.997 41.997 38.207 3.790 RESID 108 (D): N 122.462 122.462 120.400 2.062 RESID 108 (D): C 179.328 179.328 178.571 0.757 RESID 108 (D): CA 57.689 57.689 57.338 0.351 RESID 108 (D): CB 42.040 42.040 40.912 1.128 RESID 108 (D): H 8.174 8.174 8.091 0.083 RESID 109 (L): N 115.664 115.664 119.885 -4.221 RESID 109 (L): HA 4.852 4.852 4.207 0.645 RESID 109 (L): C 178.510 178.510 178.916 -0.406 RESID 109 (L): CA 55.154 55.154 56.888 -1.734 RESID 109 (L): CB 44.148 44.148 42.730 1.418 RESID 109 (L): H 8.380 8.380 7.563 0.817 RESID 110 (H): N 118.905 118.905 118.088 0.817 RESID 110 (H): HA 3.910 3.910 4.333 -0.423 RESID 110 (H): C 176.152 176.152 176.211 -0.059 RESID 110 (H): CA 61.012 61.012 57.530 3.482 RESID 110 (H): CB 28.112 28.112 29.733 -1.621 RESID 110 (H): H 8.518 8.518 8.254 0.264 RESID 111 (E): N 117.923 117.923 117.613 0.310 RESID 111 (E): HA 3.731 3.731 3.920 -0.189 RESID 111 (E): C 176.596 176.596 176.579 0.017 RESID 111 (E): CA 58.394 58.394 58.577 -0.182 RESID 111 (E): CB 29.044 29.044 29.485 -0.441 RESID 111 (E): H 8.018 8.018 7.950 0.068 RESID 112 (Y): N 114.607 114.607 116.693 -2.086 RESID 112 (Y): HA 4.437 4.437 4.411 0.026 RESID 112 (Y): C 174.448 174.448 175.989 -1.541 RESID 112 (Y): CA 57.772 57.772 59.182 -1.410 RESID 112 (Y): CB 39.987 39.987 40.158 -0.171 RESID 112 (Y): H 7.905 7.905 7.295 0.610 RESID 113 (V): N 118.003 118.003 120.446 -2.443 RESID 113 (V): HA 4.106 4.106 3.804 0.302 RESID 113 (V): C 175.134 175.134 175.444 -0.310 RESID 113 (V): CA 62.687 62.687 63.532 -0.845 RESID 113 (V): CB 34.228 34.228 31.107 3.121 RESID 113 (V): H 6.976 6.976 8.061 -1.085 N HA C CA CB H RESID 28 (K): 1.023 0.594 1.147 -0.392 1.746 -0.552 RESID 29 (Q): 4.607 0.272 1.013 0.303 -1.113 1.095 RESID 30 (E): 1.444 -0.851 -1.932 1.295 -0.662 0.791 RESID 31 (L): 6.387 -0.407 -4.245 -0.557 -2.665 0.664 RESID 32 (I): 0.722 0.473 0.771 0.513 -1.468 0.461 RESID 33 (L): ----- -0.761 4.932 4.263 -3.447 ----- RESID 34 (V): 5.173 -0.629 3.260 4.611 4.284 -0.842 RESID 35 (L): -6.717 0.119 -2.007 -1.069 0.561 -1.329 RESID 36 (K): 1.150 ----- 2.390 1.733 -1.936 -0.304 RESID 37 (G): 2.915 ----- 2.471 1.728 ----- 0.873 RESID 38 (E): -3.618 -0.143 0.408 1.818 -1.581 0.529 RESID 39 (L): -4.365 0.169 0.935 -1.110 1.724 -1.379 RESID 40 (D): -3.050 0.023 1.945 -0.839 -1.562 0.498 RESID 41 (L): 2.943 -0.162 -2.150 -0.357 -1.245 0.360 RESID 42 (H): -5.062 0.266 1.636 -1.515 1.447 -0.377 RESID 43 (S): 2.912 0.026 -0.632 -1.234 1.024 -0.921 RESID 44 (K): 0.904 ----- -0.360 0.233 -2.342 0.470 RESID 45 (N): -0.010 0.077 0.244 0.086 0.662 0.110 RESID 46 (M): -0.174 0.212 1.011 -3.389 -2.582 -0.603 RESID 47 (K): 2.288 -0.069 0.473 1.166 -0.378 0.753 RESID 48 (N): -0.978 -0.591 0.240 0.262 -0.221 -0.073 RESID 49 (V): 0.841 0.218 -0.703 -0.417 0.918 0.414 RESID 50 (I): 1.108 0.735 2.308 -7.010 2.238 0.521 RESID 51 (N): -0.098 -0.471 0.912 0.337 0.323 0.107 RESID 52 (N): -0.495 -0.082 -0.296 0.388 -0.494 0.409 RESID 53 (A): 0.043 0.545 1.524 -0.520 -0.308 -1.094 RESID 54 (K): 1.399 -0.271 -0.317 1.190 -0.284 0.711 RESID 55 (K): -0.486 -0.049 0.392 0.657 -0.285 0.693 RESID 56 (N): 1.427 0.148 1.956 -0.345 -1.544 -0.096 RESID 57 (L): 1.202 0.441 -0.668 -0.328 0.642 0.611 RESID 58 (E): 1.180 -0.031 -1.663 1.806 1.184 0.889 RESID 59 (K): -1.425 0.501 -0.883 1.202 0.792 0.899 RESID 60 (Y): 1.230 -0.400 0.415 3.250 0.238 0.307 RESID 61 (F): -0.879 -0.048 0.768 1.181 -1.426 0.554 RESID 62 (K): -0.694 -0.004 0.782 0.602 0.117 0.020 RESID 63 (E): -0.915 -0.419 -0.848 0.348 -1.399 -0.398 RESID 64 (H): -3.088 -0.324 -0.505 3.189 0.612 -1.279 RESID 65 (F): 0.809 1.472 0.940 -1.906 3.428 0.171 RESID 66 (K): 5.755 -0.055 2.718 2.823 -2.453 0.855 RESID 67 (E): -2.461 0.108 0.783 -0.919 0.284 0.552 RESID 68 (F): -2.194 -0.446 -0.378 2.295 1.027 -0.649 RESID 69 (D): 5.911 -0.154 -1.128 0.739 -1.706 -0.049 RESID 70 (K): -8.519 -0.242 0.985 0.733 -0.503 -0.603 RESID 71 (I): 1.169 0.365 0.674 -1.453 -1.877 1.167 RESID 72 (S): 1.154 -0.122 -0.327 1.286 -0.011 0.320 RESID 73 (Y): 1.506 0.661 -0.185 -0.939 1.572 -0.153 RESID 74 (D): 0.685 0.412 1.014 0.599 1.018 1.096 RESID 75 (I): ----- -0.482 2.414 0.259 -0.941 -0.741 RESID 76 (S): 3.976 0.705 1.443 -0.659 -0.296 0.596 RESID 77 (T): 4.190 0.763 -1.304 -2.932 1.588 0.461 RESID 78 (P): ----- ----- 1.831 -0.886 0.352 ----- RESID 79 (I): 2.103 0.485 2.474 5.333 -0.126 0.570 RESID 80 (N): 2.162 0.057 4.405 2.636 1.013 0.827 RESID 81 (F): 9.903 ----- -0.783 -2.997 -0.917 1.297 RESID 82 (L): -1.956 0.346 -2.022 0.405 4.405 0.768 RESID 83 (C): 4.111 0.326 -1.048 -0.778 0.481 0.584 RESID 84 (I): 0.329 -0.005 0.522 -1.185 1.425 0.974 RESID 85 (F): -1.554 0.242 0.940 0.970 -2.225 0.075 RESID 86 (I): -0.106 0.100 0.549 -1.634 -1.709 0.503 RESID 87 (P): ----- 0.211 2.051 -0.211 1.023 ----- RESID 88 (T): -3.601 -0.068 3.681 0.641 -4.742 0.010 RESID 89 (L): -1.051 -0.707 0.339 0.326 -2.036 -0.691 RESID 90 (F): -9.617 1.177 1.179 -2.807 2.559 -1.926 RESID 91 (D): 1.637 0.072 -1.483 -2.270 0.711 1.442 RESID 92 (M): -6.707 0.090 0.677 0.680 -1.109 0.647 RESID 93 (N): -0.222 -0.224 1.926 2.813 1.525 0.243 RESID 94 (N): 0.368 0.379 1.783 -0.736 -0.644 0.179 RESID 95 (M): -0.145 -0.448 2.617 2.367 -1.913 -0.253 RESID 96 (D): -2.447 -0.144 0.237 -0.098 -2.978 -0.120 RESID 97 (L): -8.434 0.120 -2.568 -1.244 -3.630 0.188 RESID 98 (L): -2.978 -0.650 -0.435 0.341 -2.746 -0.643 RESID 99 (K): -0.335 -0.420 -0.956 1.343 -0.038 -0.485 RESID 100 (Q): -3.858 -0.299 0.171 0.070 -1.474 -0.107 RESID 101 (A): -1.598 -0.779 -0.801 0.034 -0.596 -0.366 RESID 102 (L): -3.614 0.701 0.774 0.189 -0.357 -0.674 RESID 103 (L): -3.080 0.704 -0.818 -2.446 2.939 0.998 RESID 105 (L): ----- 0.512 -3.283 -0.481 -1.733 ----- RESID 106 (H): 4.553 -0.015 ----- -2.362 0.311 0.116 RESID 107 (N): ----- ----- 2.504 1.822 3.790 ----- RESID 108 (D): 2.062 ----- 0.757 0.351 1.128 0.083 RESID 109 (L): -4.221 0.645 -0.406 -1.734 1.418 0.817 RESID 110 (H): 0.817 -0.423 -0.059 3.482 -1.621 0.264 RESID 111 (E): 0.310 -0.189 0.017 -0.182 -0.441 0.068 RESID 112 (Y): -2.086 0.026 -1.541 -1.410 -0.171 0.610 RESID 113 (V): -2.443 0.302 -0.310 -0.845 3.121 -1.085 DATA CS_STAT_INFO N RMS: 3.410 ppm Count: 79 Average Difference: 0.138 +/- 3.429 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 79 Average Difference: -0.042 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 1.690 ppm Count: 85 Average Difference: -0.452 +/- 1.639 ppm DATA CS_STAT_INFO CA RMS: 1.891 ppm Count: 86 Average Difference: -0.179 +/- 1.893 ppm DATA CS_STAT_INFO CB RMS: 1.800 ppm Count: 85 Average Difference: 0.172 +/- 1.802 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 80 Average Difference: -0.143 +/- 0.695 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.862 -0.523 RESID 27 (S): C 175.743 175.743 172.974 2.769 RESID 27 (S): CA 60.497 60.497 57.315 3.182 RESID 27 (S): CB 63.659 63.659 64.724 -1.065 RESID 28 (K): N 118.099 118.099 121.334 -3.235 RESID 28 (K): HA 5.218 5.218 4.585 0.633 RESID 28 (K): C 175.699 175.699 175.316 0.383 RESID 28 (K): CA 55.545 55.545 55.955 -0.410 RESID 28 (K): CB 35.913 35.913 34.861 1.052 RESID 28 (K): H 7.785 7.785 8.582 -0.797 RESID 29 (Q): N 122.481 122.481 124.291 -1.810 RESID 29 (Q): HA 4.738 4.738 4.708 0.030 RESID 29 (Q): C 174.277 174.277 174.275 0.002 RESID 29 (Q): CA 55.525 55.525 54.454 1.071 RESID 29 (Q): CB 32.870 32.870 32.651 0.219 RESID 29 (Q): H 9.283 9.283 8.451 0.832 RESID 30 (E): N 122.881 122.881 120.635 2.246 RESID 30 (E): HA 4.276 4.276 4.876 -0.600 RESID 30 (E): C 173.313 173.313 174.759 -1.446 RESID 30 (E): CA 55.954 55.954 54.434 1.520 RESID 30 (E): CB 31.054 31.054 32.197 -1.143 RESID 30 (E): H 9.188 9.188 8.518 0.670 RESID 31 (L): N 130.328 130.328 124.466 5.862 RESID 31 (L): HA 4.293 4.293 4.623 -0.330 RESID 31 (L): C 171.909 171.909 176.108 -4.199 RESID 31 (L): CA 53.281 53.281 53.846 -0.565 RESID 31 (L): CB 42.450 42.450 43.734 -1.284 RESID 31 (L): H 9.016 9.016 7.971 1.045 RESID 32 (I): N 120.632 120.632 125.096 -4.464 RESID 32 (I): HA 5.528 5.528 4.067 1.461 RESID 32 (I): C 175.735 175.735 175.908 -0.173 RESID 32 (I): CA 59.224 59.224 61.841 -2.617 RESID 32 (I): CB 36.625 36.625 37.961 -1.336 RESID 32 (I): H 8.738 8.738 8.398 0.340 RESID 33 (L): HA 3.997 3.997 4.942 -0.945 RESID 33 (L): C 180.030 180.030 174.376 5.654 RESID 33 (L): CA 58.333 58.333 53.402 4.931 RESID 33 (L): CB 41.433 41.433 45.389 -3.956 RESID 34 (V): N 124.025 124.025 117.848 6.177 RESID 34 (V): HA 3.617 3.617 4.485 -0.868 RESID 34 (V): C 178.222 178.222 174.456 3.766 RESID 34 (V): CA 66.122 66.122 61.855 4.267 RESID 34 (V): CB 37.942 37.942 34.557 3.385 RESID 34 (V): H 7.751 7.751 8.617 -0.866 RESID 35 (L): N 120.009 120.009 128.327 -8.318 RESID 35 (L): HA 4.276 4.276 4.566 -0.290 RESID 35 (L): C 175.855 175.855 175.553 0.302 RESID 35 (L): CA 57.375 57.375 54.138 3.237 RESID 35 (L): CB 43.089 43.089 42.374 0.715 RESID 35 (L): H 7.532 7.532 8.380 -0.848 RESID 36 (K): N 115.805 115.805 124.667 -8.862 RESID 36 (K): C 178.903 178.903 176.318 2.585 RESID 36 (K): CA 58.347 58.347 55.358 2.989 RESID 36 (K): CB 32.903 32.903 35.138 -2.235 RESID 36 (K): H 7.501 7.501 8.458 -0.957 RESID 37 (G): N 110.626 110.626 112.015 -1.389 RESID 37 (G): C 174.865 174.865 175.415 -0.550 RESID 37 (G): CA 47.466 47.466 45.375 2.091 RESID 37 (G): H 8.811 8.811 8.806 0.005 RESID 38 (E): N 116.098 116.098 120.452 -4.354 RESID 38 (E): HA 4.302 4.302 4.193 0.109 RESID 38 (E): C 176.681 176.681 176.089 0.592 RESID 38 (E): CA 57.184 57.184 58.160 -0.976 RESID 38 (E): CB 28.829 28.829 30.180 -1.351 RESID 38 (E): H 8.763 8.763 8.552 0.211 RESID 39 (L): N 119.439 119.439 118.740 0.699 RESID 39 (L): HA 4.266 4.266 4.472 -0.206 RESID 39 (L): C 176.016 176.016 175.577 0.439 RESID 39 (L): CA 54.725 54.725 54.827 -0.102 RESID 39 (L): CB 43.602 43.602 44.723 -1.121 RESID 39 (L): H 7.167 7.167 7.750 -0.583 RESID 40 (D): N 120.105 120.105 120.626 -0.521 RESID 40 (D): HA 4.728 4.728 4.666 0.062 RESID 40 (D): C 178.198 178.198 175.163 3.035 RESID 40 (D): CA 52.190 52.190 53.809 -1.619 RESID 40 (D): CB 40.557 40.557 40.773 -0.216 RESID 40 (D): H 8.596 8.596 8.502 0.094 RESID 41 (L): N 125.023 125.023 121.692 3.331 RESID 41 (L): HA 3.753 3.753 4.480 -0.727 RESID 41 (L): C 175.113 175.113 175.550 -0.437 RESID 41 (L): CA 56.667 56.667 55.271 1.396 RESID 41 (L): CB 39.849 39.849 43.592 -3.743 RESID 41 (L): H 9.029 9.029 7.425 1.604 RESID 42 (H): N 113.184 113.184 121.220 -8.036 RESID 42 (H): HA 4.524 4.524 4.318 0.206 RESID 42 (H): C 175.855 175.855 173.866 1.989 RESID 42 (H): CA 55.916 55.916 56.395 -0.479 RESID 42 (H): CB 30.137 30.137 30.046 0.091 RESID 42 (H): H 8.065 8.065 8.599 -0.534 RESID 43 (S): N 116.013 116.013 120.689 -4.676 RESID 43 (S): HA 4.524 4.524 4.403 0.121 RESID 43 (S): C 174.426 174.426 175.305 -0.879 RESID 43 (S): CA 58.206 58.206 58.698 -0.492 RESID 43 (S): CB 65.517 65.517 63.775 1.742 RESID 43 (S): H 7.511 7.511 8.383 -0.872 RESID 44 (K): N 123.332 123.332 125.337 -2.005 RESID 44 (K): C 177.791 177.791 177.890 -0.099 RESID 44 (K): CA 59.456 59.456 57.961 1.495 RESID 44 (K): CB 30.172 30.172 32.601 -2.429 RESID 44 (K): H 8.846 8.846 8.712 0.134 RESID 45 (N): N 118.501 118.501 117.472 1.029 RESID 45 (N): HA 4.470 4.470 4.394 0.076 RESID 45 (N): C 177.817 177.817 176.887 0.930 RESID 45 (N): CA 56.928 56.928 56.225 0.703 RESID 45 (N): CB 38.404 38.404 38.094 0.310 RESID 45 (N): H 8.545 8.545 8.460 0.085 RESID 46 (M): N 116.171 116.171 119.295 -3.124 RESID 46 (M): HA 4.471 4.471 4.326 0.145 RESID 46 (M): C 178.964 178.964 177.829 1.135 RESID 46 (M): CA 55.467 55.467 60.058 -4.591 RESID 46 (M): CB 29.707 29.707 32.417 -2.710 RESID 46 (M): H 7.379 7.379 7.687 -0.308 RESID 47 (K): N 121.054 121.054 117.273 3.781 RESID 47 (K): HA 3.884 3.884 3.936 -0.052 RESID 47 (K): C 179.310 179.310 179.054 0.256 RESID 47 (K): CA 60.339 60.339 59.278 1.062 RESID 47 (K): CB 31.750 31.750 31.735 0.015 RESID 47 (K): H 8.450 8.450 8.254 0.196 RESID 48 (N): N 117.137 117.137 118.054 -0.917 RESID 48 (N): HA 3.881 3.881 4.430 -0.549 RESID 48 (N): C 177.733 177.733 177.543 0.190 RESID 48 (N): CA 56.540 56.540 56.751 -0.211 RESID 48 (N): CB 38.333 38.333 38.664 -0.331 RESID 48 (N): H 7.896 7.896 7.538 0.358 RESID 49 (V): N 121.225 121.225 119.597 1.628 RESID 49 (V): HA 3.679 3.679 3.448 0.231 RESID 49 (V): C 176.675 176.675 177.497 -0.822 RESID 49 (V): CA 66.434 66.434 66.874 -0.440 RESID 49 (V): CB 32.069 32.069 31.136 0.933 RESID 49 (V): H 7.869 7.869 7.923 -0.054 RESID 50 (I): N 120.523 120.523 119.829 0.694 RESID 50 (I): HA 4.250 4.250 3.432 0.818 RESID 50 (I): C 179.831 179.831 178.257 1.574 RESID 50 (I): CA 57.940 57.940 65.150 -7.210 RESID 50 (I): CB 40.112 40.112 37.238 2.874 RESID 50 (I): H 8.093 8.093 7.515 0.578 RESID 51 (N): N 117.280 117.280 117.538 -0.258 RESID 51 (N): HA 4.019 4.019 4.496 -0.477 RESID 51 (N): C 178.496 178.496 177.657 0.839 RESID 51 (N): CA 56.612 56.612 55.820 0.792 RESID 51 (N): CB 38.355 38.355 38.474 -0.119 RESID 51 (N): H 7.953 7.953 7.878 0.075 RESID 52 (N): N 118.893 118.893 119.257 -0.364 RESID 52 (N): HA 4.415 4.415 4.541 -0.126 RESID 52 (N): C 176.434 176.434 177.228 -0.794 RESID 52 (N): CA 56.770 56.770 56.427 0.343 RESID 52 (N): CB 38.353 38.353 38.616 -0.263 RESID 52 (N): H 8.347 8.347 8.474 -0.127 RESID 53 (A): N 122.291 122.291 121.879 0.412 RESID 53 (A): HA 4.514 4.514 3.929 0.585 RESID 53 (A): C 180.689 180.689 179.037 1.652 RESID 53 (A): CA 54.901 54.901 55.437 -0.536 RESID 53 (A): CB 17.901 17.901 18.165 -0.264 RESID 53 (A): H 7.706 7.706 8.617 -0.911 RESID 54 (K): N 119.091 119.091 118.111 0.980 RESID 54 (K): HA 3.837 3.837 4.165 -0.328 RESID 54 (K): C 178.066 178.066 178.602 -0.536 RESID 54 (K): CA 60.306 60.306 59.127 1.179 RESID 54 (K): CB 32.088 32.088 32.364 -0.276 RESID 54 (K): H 8.375 8.375 7.680 0.695 RESID 55 (K): N 119.370 119.370 119.369 0.001 RESID 55 (K): HA 3.873 3.873 3.981 -0.108 RESID 55 (K): C 179.819 179.819 179.253 0.566 RESID 55 (K): CA 60.286 60.286 59.781 0.505 RESID 55 (K): CB 31.990 31.990 32.221 -0.231 RESID 55 (K): H 8.259 8.259 7.715 0.544 RESID 56 (N): N 119.303 119.303 118.522 0.781 RESID 56 (N): HA 4.409 4.409 4.418 -0.009 RESID 56 (N): C 178.899 178.899 177.632 1.267 RESID 56 (N): CA 55.740 55.740 56.305 -0.565 RESID 56 (N): CB 37.103 37.103 38.809 -1.706 RESID 56 (N): H 8.235 8.235 8.006 0.229 RESID 57 (L): N 123.252 123.252 121.996 1.256 RESID 57 (L): HA 4.682 4.682 4.385 0.297 RESID 57 (L): C 178.541 178.541 179.140 -0.599 RESID 57 (L): CA 58.199 58.199 59.258 -1.058 RESID 57 (L): CB 42.626 42.626 42.184 0.442 RESID 57 (L): H 8.210 8.210 8.037 0.173 RESID 58 (E): N 118.795 118.795 116.667 2.128 RESID 58 (E): HA 4.003 4.003 3.960 0.043 RESID 58 (E): C 177.333 177.333 178.707 -1.374 RESID 58 (E): CA 61.145 61.145 59.643 1.502 RESID 58 (E): CB 30.312 30.312 29.174 1.138 RESID 58 (E): H 8.846 8.846 8.170 0.676 RESID 59 (K): N 118.325 118.325 119.429 -1.104 RESID 59 (K): HA 4.475 4.475 3.999 0.475 RESID 59 (K): C 178.428 178.428 178.967 -0.539 RESID 59 (K): CA 60.145 60.145 58.713 1.432 RESID 59 (K): CB 32.688 32.688 31.668 1.020 RESID 59 (K): H 8.373 8.373 7.547 0.826 RESID 60 (Y): N 119.345 119.345 117.425 1.920 RESID 60 (Y): HA 4.327 4.327 4.350 -0.023 RESID 60 (Y): C 178.899 178.899 178.681 0.218 RESID 60 (Y): CA 62.394 62.394 60.558 1.836 RESID 60 (Y): CB 38.294 38.294 38.360 -0.066 RESID 60 (Y): H 7.532 7.532 7.755 -0.223 RESID 61 (F): N 118.931 118.931 121.054 -2.123 RESID 61 (F): HA 4.328 4.328 4.835 -0.507 RESID 61 (F): C 178.450 178.450 177.033 1.417 RESID 61 (F): CA 62.394 62.394 60.072 2.322 RESID 61 (F): CB 37.923 37.923 40.050 -2.127 RESID 61 (F): H 8.607 8.607 8.055 0.552 RESID 62 (K): N 118.337 118.337 118.485 -0.148 RESID 62 (K): HA 4.302 4.302 4.233 0.069 RESID 62 (K): C 178.333 178.333 177.907 0.426 RESID 62 (K): CA 59.311 59.311 58.953 0.358 RESID 62 (K): CB 32.849 32.849 32.604 0.245 RESID 62 (K): H 8.615 8.615 8.654 -0.039 RESID 63 (E): N 116.360 116.360 117.397 -1.037 RESID 63 (E): HA 3.926 3.926 4.211 -0.285 RESID 63 (E): C 177.317 177.317 177.538 -0.221 RESID 63 (E): CA 58.316 58.316 57.815 0.501 RESID 63 (E): CB 29.356 29.356 30.641 -1.285 RESID 63 (E): H 7.547 7.547 7.870 -0.323 RESID 64 (H): N 113.580 113.580 117.043 -3.463 RESID 64 (H): HA 4.421 4.421 4.670 -0.249 RESID 64 (H): C 173.911 173.911 175.147 -1.236 RESID 64 (H): CA 58.082 58.082 55.300 2.782 RESID 64 (H): CB 31.835 31.835 30.564 1.270 RESID 64 (H): H 7.013 7.013 7.886 -0.873 RESID 65 (F): N 119.434 119.434 118.015 1.419 RESID 65 (F): HA 4.936 4.936 4.081 0.855 RESID 65 (F): C 175.232 175.232 174.876 0.356 RESID 65 (F): CA 57.223 57.223 60.850 -3.627 RESID 65 (F): CB 40.362 40.362 38.148 2.214 RESID 65 (F): H 8.340 8.340 8.472 -0.132 RESID 66 (K): N 123.217 123.217 121.137 2.080 RESID 66 (K): HA 4.288 4.288 4.125 0.163 RESID 66 (K): C 177.685 177.685 176.255 1.430 RESID 66 (K): CA 58.798 58.798 56.501 2.297 RESID 66 (K): CB 32.473 32.473 32.620 -0.147 RESID 66 (K): H 8.590 8.590 8.437 0.153 RESID 67 (E): N 117.085 117.085 120.355 -3.270 RESID 67 (E): HA 4.361 4.361 4.510 -0.149 RESID 67 (E): C 175.770 175.770 175.596 0.174 RESID 67 (E): CA 56.364 56.364 55.881 0.483 RESID 67 (E): CB 29.103 29.103 30.839 -1.736 RESID 67 (E): H 8.969 8.969 8.470 0.499 RESID 68 (F): N 121.127 121.127 116.309 4.818 RESID 68 (F): HA 4.272 4.272 4.744 -0.472 RESID 68 (F): C 173.621 173.621 173.917 -0.296 RESID 68 (F): CA 59.096 59.096 56.123 2.973 RESID 68 (F): CB 40.772 40.772 38.718 2.054 RESID 68 (F): H 7.752 7.752 8.320 -0.568 RESID 69 (D): N 125.720 125.720 120.882 4.838 RESID 69 (D): HA 4.603 4.603 4.415 0.188 RESID 69 (D): C 173.387 173.387 174.955 -1.568 RESID 69 (D): CA 54.881 54.881 54.104 0.777 RESID 69 (D): CB 41.806 41.806 41.387 0.419 RESID 69 (D): H 7.767 7.767 8.073 -0.306 RESID 70 (K): N 115.004 115.004 118.323 -3.319 RESID 70 (K): HA 4.449 4.449 4.204 0.245 RESID 70 (K): C 175.841 175.841 175.386 0.455 RESID 70 (K): CA 55.486 55.486 54.795 0.691 RESID 70 (K): CB 34.781 34.781 35.270 -0.490 RESID 70 (K): H 7.305 7.305 7.789 -0.484 RESID 71 (I): N 122.809 122.809 119.748 3.061 RESID 71 (I): HA 4.709 4.709 4.353 0.356 RESID 71 (I): C 175.120 175.120 175.015 0.105 RESID 71 (I): CA 59.252 59.252 60.258 -1.006 RESID 71 (I): CB 39.302 39.302 41.099 -1.797 RESID 71 (I): H 9.522 9.522 8.333 1.189 RESID 72 (S): N 121.741 121.741 117.985 3.756 RESID 72 (S): HA 4.920 4.920 5.102 -0.182 RESID 72 (S): C 172.157 172.157 172.757 -0.600 RESID 72 (S): CA 57.730 57.730 57.032 0.698 RESID 72 (S): CB 65.634 65.634 65.460 0.174 RESID 72 (S): H 8.760 8.760 8.357 0.403 RESID 73 (Y): N 118.245 118.245 117.873 0.372 RESID 73 (Y): HA 5.721 5.721 4.888 0.833 RESID 73 (Y): C 173.231 173.231 173.575 -0.344 RESID 73 (Y): CA 56.230 56.230 57.229 -0.999 RESID 73 (Y): CB 42.383 42.383 40.712 1.671 RESID 73 (Y): H 8.275 8.275 8.396 -0.121 RESID 74 (D): N 120.379 120.379 119.469 0.910 RESID 74 (D): HA 5.055 5.055 4.775 0.280 RESID 74 (D): C 174.827 174.827 174.125 0.702 RESID 74 (D): CA 53.601 53.601 53.773 -0.172 RESID 74 (D): CB 45.640 45.640 45.555 0.085 RESID 74 (D): H 9.332 9.332 8.495 0.837 RESID 75 (I): HA 4.584 4.584 4.522 0.062 RESID 75 (I): C 177.411 177.411 174.307 3.104 RESID 75 (I): CA 59.209 59.209 59.746 -0.537 RESID 75 (I): CB 40.768 40.768 40.133 0.635 RESID 75 (I): H 7.501 7.501 8.185 -0.684 RESID 76 (S): N 117.836 117.836 124.088 -6.252 RESID 76 (S): HA 5.450 5.450 4.775 0.675 RESID 76 (S): C 173.767 173.767 173.314 0.453 RESID 76 (S): CA 57.758 57.758 57.323 0.435 RESID 76 (S): CB 64.462 64.462 63.385 1.077 RESID 76 (S): H 9.050 9.050 8.460 0.590 RESID 77 (T): N 117.435 117.435 118.328 -0.893 RESID 77 (T): HA 4.959 4.959 4.110 0.849 RESID 77 (T): C 172.636 172.636 173.543 -0.907 RESID 77 (T): CA 58.870 58.870 62.926 -4.056 RESID 77 (T): CB 69.935 69.935 67.773 2.162 RESID 77 (T): H 8.601 8.601 8.419 0.182 RESID 78 (P): C 179.328 179.328 176.252 3.076 RESID 78 (P): CA 63.483 63.483 64.811 -1.329 RESID 78 (P): CB 32.162 32.162 32.176 -0.014 RESID 79 (I): N 120.707 120.707 117.151 3.556 RESID 79 (I): HA 4.621 4.621 4.328 0.293 RESID 79 (I): C 177.212 177.212 175.198 2.014 RESID 79 (I): CA 65.921 65.921 60.161 5.760 RESID 79 (I): CB 37.468 37.468 36.116 1.352 RESID 79 (I): H 8.227 8.227 7.985 0.242 RESID 80 (N): N 118.168 118.168 120.189 -2.021 RESID 80 (N): HA 4.430 4.430 4.695 -0.265 RESID 80 (N): C 178.172 178.172 173.129 5.043 RESID 80 (N): CA 56.763 56.763 52.995 3.768 RESID 80 (N): CB 38.087 38.087 40.553 -2.466 RESID 80 (N): H 8.466 8.466 7.459 1.007 RESID 81 (F): N 129.059 129.059 115.957 13.102 RESID 81 (F): C 174.016 174.016 173.961 0.055 RESID 81 (F): CA 54.819 54.819 56.919 -2.100 RESID 81 (F): CB 39.773 39.773 42.366 -2.593 RESID 81 (F): H 9.152 9.152 7.647 1.505 RESID 82 (L): N 124.640 124.640 119.893 4.747 RESID 82 (L): HA 4.993 4.993 5.068 -0.075 RESID 82 (L): C 173.695 173.695 175.034 -1.339 RESID 82 (L): CA 53.750 53.750 53.849 -0.099 RESID 82 (L): CB 44.936 44.936 45.905 -0.969 RESID 82 (L): H 9.147 9.147 8.437 0.710 RESID 83 (C): N 126.066 126.066 121.600 4.466 RESID 83 (C): HA 5.238 5.238 4.790 0.448 RESID 83 (C): C 173.733 173.733 172.657 1.076 RESID 83 (C): CA 56.361 56.361 57.152 -0.791 RESID 83 (C): CB 28.374 28.374 30.593 -2.219 RESID 83 (C): H 9.065 9.065 8.403 0.662 RESID 84 (I): N 126.110 126.110 125.014 1.096 RESID 84 (I): HA 4.359 4.359 4.609 -0.250 RESID 84 (I): C 174.745 174.745 173.944 0.801 RESID 84 (I): CA 60.519 60.519 59.963 0.556 RESID 84 (I): CB 40.358 40.358 41.618 -1.260 RESID 84 (I): H 9.426 9.426 8.034 1.392 RESID 85 (F): N 126.315 126.315 125.656 0.659 RESID 85 (F): HA 5.019 5.019 5.009 0.010 RESID 85 (F): C 175.358 175.358 174.846 0.512 RESID 85 (F): CA 57.731 57.731 56.950 0.781 RESID 85 (F): CB 38.742 38.742 41.753 -3.011 RESID 85 (F): H 8.337 8.337 8.280 0.057 RESID 86 (I): N 126.561 126.561 125.583 0.978 RESID 86 (I): HA 4.903 4.903 4.861 0.042 RESID 86 (I): C 173.967 173.967 173.566 0.401 RESID 86 (I): CA 55.386 55.386 57.078 -1.692 RESID 86 (I): CB 38.811 38.811 40.809 -1.998 RESID 86 (I): H 9.161 9.161 9.205 -0.044 RESID 87 (P): HA 5.022 5.022 4.758 0.264 RESID 87 (P): C 177.938 177.938 175.972 1.966 RESID 87 (P): CA 62.508 62.508 62.971 -0.463 RESID 87 (P): CB 32.534 32.534 30.879 1.655 RESID 88 (T): N 113.282 113.282 118.144 -4.862 RESID 88 (T): HA 4.486 4.486 4.708 -0.222 RESID 88 (T): C 176.082 176.082 173.394 2.688 RESID 88 (T): CA 60.306 60.306 61.651 -1.345 RESID 88 (T): CB 66.727 66.727 72.224 -5.497 RESID 88 (T): H 8.003 8.003 7.814 0.189 RESID 89 (L): N 122.317 122.317 121.431 0.886 RESID 89 (L): HA 4.009 4.009 4.224 -0.215 RESID 89 (L): C 175.776 175.776 174.696 1.080 RESID 89 (L): CA 53.969 53.969 54.414 -0.445 RESID 89 (L): CB 41.996 41.996 42.988 -0.992 RESID 89 (L): H 7.822 7.822 8.393 -0.571 RESID 90 (F): N 114.801 114.801 112.347 2.454 RESID 90 (F): HA 5.560 5.560 4.363 1.197 RESID 90 (F): C 175.869 175.869 174.258 1.611 RESID 90 (F): CA 55.096 55.096 58.069 -2.973 RESID 90 (F): CB 40.107 40.107 37.767 2.340 RESID 90 (F): H 7.110 7.110 7.843 -0.733 RESID 91 (D): N 127.244 127.244 123.951 3.293 RESID 91 (D): HA 4.557 4.557 4.696 -0.139 RESID 91 (D): C 175.684 175.684 176.531 -0.847 RESID 91 (D): CA 52.969 52.969 54.448 -1.479 RESID 91 (D): CB 42.216 42.216 41.151 1.065 RESID 91 (D): H 9.852 9.852 8.323 1.529 RESID 92 (M): N 113.730 113.730 120.054 -6.324 RESID 92 (M): HA 4.278 4.278 4.215 0.063 RESID 92 (M): C 177.571 177.571 177.149 0.422 RESID 92 (M): CA 58.815 58.815 57.691 1.124 RESID 92 (M): CB 32.010 32.010 32.562 -0.552 RESID 92 (M): H 8.574 8.574 7.896 0.678 RESID 93 (N): N 115.175 115.175 115.486 -0.311 RESID 93 (N): HA 4.749 4.749 4.877 -0.128 RESID 93 (N): C 176.300 176.300 174.774 1.526 RESID 93 (N): CA 55.193 55.193 54.575 0.618 RESID 93 (N): CB 39.426 39.426 38.863 0.563 RESID 93 (N): H 8.576 8.576 8.615 -0.039 RESID 94 (N): N 119.005 119.005 113.314 5.691 RESID 94 (N): HA 5.191 5.191 4.519 0.672 RESID 94 (N): C 177.230 177.230 174.677 2.553 RESID 94 (N): CA 52.631 52.631 54.595 -1.964 RESID 94 (N): CB 38.093 38.093 37.482 0.611 RESID 94 (N): H 8.049 8.049 8.428 -0.379 RESID 95 (M): N 117.771 117.771 114.392 3.379 RESID 95 (M): HA 4.048 4.048 4.406 -0.358 RESID 95 (M): C 178.005 178.005 174.871 3.134 RESID 95 (M): CA 58.275 58.275 56.274 2.001 RESID 95 (M): CB 32.327 32.327 33.785 -1.458 RESID 95 (M): H 7.489 7.489 7.804 -0.315 RESID 96 (D): N 115.629 115.629 121.927 -6.298 RESID 96 (D): HA 4.603 4.603 4.782 -0.179 RESID 96 (D): C 175.593 175.593 175.014 0.579 RESID 96 (D): CA 54.940 54.940 54.864 0.076 RESID 96 (D): CB 39.445 39.445 41.481 -2.036 RESID 96 (D): H 7.777 7.777 8.404 -0.627 RESID 97 (L): N 116.343 116.343 121.453 -5.110 RESID 97 (L): HA 4.617 4.617 4.656 -0.039 RESID 97 (L): C 174.835 174.835 177.114 -2.279 RESID 97 (L): CA 54.433 54.433 56.143 -1.710 RESID 97 (L): CB 39.082 39.082 43.032 -3.950 RESID 97 (L): H 8.027 8.027 8.266 -0.239 RESID 98 (L): N 118.769 118.769 120.528 -1.759 RESID 98 (L): HA 3.364 3.364 4.255 -0.891 RESID 98 (L): C 177.586 177.586 178.254 -0.668 RESID 98 (L): CA 57.219 57.219 56.312 0.907 RESID 98 (L): CB 39.100 39.100 41.850 -2.751 RESID 98 (L): H 7.798 7.798 8.316 -0.518 RESID 99 (K): N 117.567 117.567 119.329 -1.762 RESID 99 (K): HA 3.416 3.416 3.863 -0.447 RESID 99 (K): C 177.639 177.639 178.829 -1.190 RESID 99 (K): CA 60.833 60.833 59.465 1.368 RESID 99 (K): CB 32.044 32.044 31.977 0.067 RESID 99 (K): H 7.603 7.603 8.284 -0.681 RESID 100 (Q): N 114.564 114.564 118.117 -3.553 RESID 100 (Q): HA 3.812 3.812 4.138 -0.326 RESID 100 (Q): C 178.165 178.165 177.533 0.632 RESID 100 (Q): CA 58.784 58.784 59.040 -0.256 RESID 100 (Q): CB 27.483 27.483 28.516 -1.033 RESID 100 (Q): H 7.625 7.625 7.774 -0.149 RESID 101 (A): N 121.499 121.499 122.636 -1.137 RESID 101 (A): HA 3.288 3.288 4.133 -0.845 RESID 101 (A): C 178.865 178.865 179.860 -0.995 RESID 101 (A): CA 54.964 54.964 54.737 0.227 RESID 101 (A): CB 17.861 17.861 18.355 -0.494 RESID 101 (A): H 7.355 7.355 7.956 -0.601 RESID 102 (L): N 115.061 115.061 118.258 -3.197 RESID 102 (L): HA 4.766 4.766 4.122 0.644 RESID 102 (L): C 179.324 179.324 178.858 0.466 RESID 102 (L): CA 57.496 57.496 57.617 -0.121 RESID 102 (L): CB 41.728 41.728 42.210 -0.482 RESID 102 (L): H 7.941 7.941 8.307 -0.366 RESID 103 (L): N 115.920 115.920 120.335 -4.415 RESID 103 (L): HA 4.837 4.837 4.109 0.728 RESID 103 (L): C 178.500 178.500 179.184 -0.684 RESID 103 (L): CA 54.889 54.889 57.744 -2.855 RESID 103 (L): CB 43.766 43.766 42.110 1.656 RESID 103 (L): H 8.266 8.266 7.509 0.757 RESID 105 (L): HA 4.635 4.635 4.137 0.498 RESID 105 (L): C 175.743 175.743 178.309 -2.566 RESID 105 (L): CA 58.097 58.097 58.501 -0.404 RESID 105 (L): CB 38.778 38.778 40.951 -2.173 RESID 106 (H): N 122.167 122.167 118.574 3.593 RESID 106 (H): HA 4.266 4.266 4.233 0.033 RESID 106 (H): CA 57.114 57.114 60.059 -2.945 RESID 106 (H): CB 30.125 30.125 30.898 -0.773 RESID 106 (H): H 8.252 8.252 8.259 -0.007 RESID 107 (N): C 179.694 179.694 177.238 2.456 RESID 107 (N): CA 58.331 58.331 56.566 1.765 RESID 107 (N): CB 41.997 41.997 38.517 3.480 RESID 108 (D): N 122.462 122.462 118.712 3.750 RESID 108 (D): C 179.328 179.328 177.478 1.850 RESID 108 (D): CA 57.689 57.689 56.725 0.964 RESID 108 (D): CB 42.040 42.040 41.305 0.735 RESID 108 (D): H 8.174 8.174 7.726 0.448 RESID 109 (L): N 115.664 115.664 117.478 -1.814 RESID 109 (L): HA 4.852 4.852 4.402 0.450 RESID 109 (L): C 178.510 178.510 176.794 1.716 RESID 109 (L): CA 55.154 55.154 54.858 0.295 RESID 109 (L): CB 44.148 44.148 42.307 1.841 RESID 109 (L): H 8.380 8.380 7.261 1.119 RESID 110 (H): N 118.905 118.905 116.977 1.928 RESID 110 (H): HA 3.910 3.910 4.172 -0.262 RESID 110 (H): C 176.152 176.152 176.922 -0.770 RESID 110 (H): CA 61.012 61.012 58.485 2.527 RESID 110 (H): CB 28.112 28.112 30.444 -2.332 RESID 110 (H): H 8.518 8.518 7.827 0.691 RESID 111 (E): N 117.923 117.923 118.626 -0.703 RESID 111 (E): HA 3.731 3.731 4.101 -0.370 RESID 111 (E): C 176.596 176.596 176.916 -0.320 RESID 111 (E): CA 58.394 58.394 58.683 -0.289 RESID 111 (E): CB 29.044 29.044 29.940 -0.896 RESID 111 (E): H 8.018 8.018 8.232 -0.214 RESID 112 (Y): N 114.607 114.607 115.492 -0.885 RESID 112 (Y): HA 4.437 4.437 4.355 0.082 RESID 112 (Y): C 174.448 174.448 174.498 -0.050 RESID 112 (Y): CA 57.772 57.772 59.363 -1.591 RESID 112 (Y): CB 39.987 39.987 39.762 0.225 RESID 112 (Y): H 7.905 7.905 7.846 0.059 RESID 113 (V): N 118.003 118.003 121.649 -3.646 RESID 113 (V): HA 4.106 4.106 3.921 0.185 RESID 113 (V): C 175.134 175.134 174.751 0.383 RESID 113 (V): CA 62.687 62.687 63.398 -0.711 RESID 113 (V): CB 34.228 34.228 31.413 2.815 RESID 113 (V): H 6.976 6.976 8.339 -1.363 N HA C CA CB H RESID 28 (K): -3.235 0.633 0.383 -0.410 1.052 -0.797 RESID 29 (Q): -1.810 0.030 0.002 1.071 0.219 0.832 RESID 30 (E): 2.246 -0.600 -1.446 1.520 -1.143 0.670 RESID 31 (L): 5.862 -0.330 -4.199 -0.565 -1.284 1.045 RESID 32 (I): -4.464 1.461 -0.173 -2.617 -1.336 0.340 RESID 33 (L): ----- -0.945 5.654 4.931 -3.956 ----- RESID 34 (V): 6.177 -0.868 3.766 4.267 3.385 -0.866 RESID 35 (L): -8.318 -0.290 0.302 3.237 0.715 -0.848 RESID 36 (K): -8.862 ----- 2.585 2.989 -2.235 -0.957 RESID 37 (G): -1.389 ----- -0.550 2.091 ----- 0.005 RESID 38 (E): -4.354 0.109 0.592 -0.976 -1.351 0.211 RESID 39 (L): 0.699 -0.206 0.439 -0.102 -1.121 -0.583 RESID 40 (D): -0.521 0.062 3.035 -1.619 -0.216 0.094 RESID 41 (L): 3.331 -0.727 -0.437 1.396 -3.743 1.604 RESID 42 (H): -8.036 0.206 1.989 -0.479 0.091 -0.534 RESID 43 (S): -4.676 0.121 -0.879 -0.492 1.742 -0.872 RESID 44 (K): -2.005 ----- -0.099 1.495 -2.429 0.134 RESID 45 (N): 1.029 0.076 0.930 0.703 0.310 0.085 RESID 46 (M): -3.124 0.145 1.135 -4.591 -2.710 -0.308 RESID 47 (K): 3.781 -0.052 0.256 1.062 0.015 0.196 RESID 48 (N): -0.917 -0.549 0.190 -0.211 -0.331 0.358 RESID 49 (V): 1.628 0.231 -0.822 -0.440 0.933 -0.054 RESID 50 (I): 0.694 0.818 1.574 -7.210 2.874 0.578 RESID 51 (N): -0.258 -0.477 0.839 0.792 -0.119 0.075 RESID 52 (N): -0.364 -0.126 -0.794 0.343 -0.263 -0.127 RESID 53 (A): 0.412 0.585 1.652 -0.536 -0.264 -0.911 RESID 54 (K): 0.980 -0.328 -0.536 1.179 -0.276 0.695 RESID 55 (K): 0.001 -0.108 0.566 0.505 -0.231 0.544 RESID 56 (N): 0.781 -0.009 1.267 -0.565 -1.706 0.229 RESID 57 (L): 1.256 0.297 -0.599 -1.058 0.442 0.173 RESID 58 (E): 2.128 0.043 -1.374 1.502 1.138 0.676 RESID 59 (K): -1.104 0.475 -0.539 1.432 1.020 0.826 RESID 60 (Y): 1.920 -0.023 0.218 1.836 -0.066 -0.223 RESID 61 (F): -2.123 -0.507 1.417 2.322 -2.127 0.552 RESID 62 (K): -0.148 0.069 0.426 0.358 0.245 -0.039 RESID 63 (E): -1.037 -0.285 -0.221 0.501 -1.285 -0.323 RESID 64 (H): -3.463 -0.249 -1.236 2.782 1.270 -0.873 RESID 65 (F): 1.419 0.855 0.356 -3.627 2.214 -0.132 RESID 66 (K): 2.080 0.163 1.430 2.297 -0.147 0.153 RESID 67 (E): -3.270 -0.149 0.174 0.483 -1.736 0.499 RESID 68 (F): 4.818 -0.472 -0.296 2.973 2.054 -0.568 RESID 69 (D): 4.838 0.188 -1.568 0.777 0.419 -0.306 RESID 70 (K): -3.319 0.245 0.455 0.691 -0.490 -0.484 RESID 71 (I): 3.061 0.356 0.105 -1.006 -1.797 1.189 RESID 72 (S): 3.756 -0.182 -0.600 0.698 0.174 0.403 RESID 73 (Y): 0.372 0.833 -0.344 -0.999 1.671 -0.121 RESID 74 (D): 0.910 0.280 0.702 -0.172 0.085 0.837 RESID 75 (I): ----- 0.062 3.104 -0.537 0.635 -0.684 RESID 76 (S): -6.252 0.675 0.453 0.435 1.077 0.590 RESID 77 (T): -0.893 0.849 -0.907 -4.056 2.162 0.182 RESID 78 (P): ----- ----- 3.076 -1.329 -0.014 ----- RESID 79 (I): 3.556 0.293 2.014 5.760 1.352 0.242 RESID 80 (N): -2.021 -0.265 5.043 3.768 -2.466 1.007 RESID 81 (F): 13.102 ----- 0.055 -2.100 -2.593 1.505 RESID 82 (L): 4.747 -0.075 -1.339 -0.099 -0.969 0.710 RESID 83 (C): 4.466 0.448 1.076 -0.791 -2.219 0.662 RESID 84 (I): 1.096 -0.250 0.801 0.556 -1.260 1.392 RESID 85 (F): 0.659 0.010 0.512 0.781 -3.011 0.057 RESID 86 (I): 0.978 0.042 0.401 -1.692 -1.998 -0.044 RESID 87 (P): ----- 0.264 1.966 -0.463 1.655 ----- RESID 88 (T): -4.862 -0.222 2.688 -1.345 -5.497 0.189 RESID 89 (L): 0.886 -0.215 1.080 -0.445 -0.992 -0.571 RESID 90 (F): 2.454 1.197 1.611 -2.973 2.340 -0.733 RESID 91 (D): 3.293 -0.139 -0.847 -1.479 1.065 1.529 RESID 92 (M): -6.324 0.063 0.422 1.124 -0.552 0.678 RESID 93 (N): -0.311 -0.128 1.526 0.618 0.563 -0.039 RESID 94 (N): 5.691 0.672 2.553 -1.964 0.611 -0.379 RESID 95 (M): 3.379 -0.358 3.134 2.001 -1.458 -0.315 RESID 96 (D): -6.298 -0.179 0.579 0.076 -2.036 -0.627 RESID 97 (L): -5.110 -0.039 -2.279 -1.710 -3.950 -0.239 RESID 98 (L): -1.759 -0.891 -0.668 0.907 -2.751 -0.518 RESID 99 (K): -1.762 -0.447 -1.190 1.368 0.067 -0.681 RESID 100 (Q): -3.553 -0.326 0.632 -0.256 -1.033 -0.149 RESID 101 (A): -1.137 -0.845 -0.995 0.227 -0.494 -0.601 RESID 102 (L): -3.197 0.644 0.466 -0.121 -0.482 -0.366 RESID 103 (L): -4.415 0.728 -0.684 -2.855 1.656 0.757 RESID 105 (L): ----- 0.498 -2.566 -0.404 -2.173 ----- RESID 106 (H): 3.593 0.033 ----- -2.945 -0.773 -0.007 RESID 107 (N): ----- ----- 2.456 1.765 3.480 ----- RESID 108 (D): 3.750 ----- 1.850 0.964 0.735 0.448 RESID 109 (L): -1.814 0.450 1.716 0.295 1.841 1.119 RESID 110 (H): 1.928 -0.262 -0.770 2.527 -2.332 0.691 RESID 111 (E): -0.703 -0.370 -0.320 -0.289 -0.896 -0.214 RESID 112 (Y): -0.885 0.082 -0.050 -1.591 0.225 0.059 RESID 113 (V): -3.646 0.185 0.383 -0.711 2.815 -1.363 DATA CS_STAT_INFO N RMS: 3.738 ppm Count: 79 Average Difference: 0.177 +/- 3.757 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 79 Average Difference: -0.031 +/- 0.472 ppm DATA CS_STAT_INFO C RMS: 1.669 ppm Count: 85 Average Difference: -0.535 +/- 1.590 ppm DATA CS_STAT_INFO CA RMS: 2.048 ppm Count: 86 Average Difference: -0.172 +/- 2.053 ppm DATA CS_STAT_INFO CB RMS: 1.772 ppm Count: 85 Average Difference: 0.342 +/- 1.749 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 80 Average Difference: -0.092 +/- 0.654 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.790 -0.451 RESID 27 (S): C 175.743 175.743 173.585 2.158 RESID 27 (S): CA 60.497 60.497 57.756 2.741 RESID 27 (S): CB 63.659 63.659 64.485 -0.826 RESID 28 (K): N 118.099 118.099 126.305 -8.206 RESID 28 (K): HA 5.218 5.218 4.539 0.679 RESID 28 (K): C 175.699 175.699 176.112 -0.413 RESID 28 (K): CA 55.545 55.545 56.223 -0.678 RESID 28 (K): CB 35.913 35.913 33.772 2.141 RESID 28 (K): H 7.785 7.785 8.753 -0.968 RESID 29 (Q): N 122.481 122.481 124.113 -1.632 RESID 29 (Q): HA 4.738 4.738 4.578 0.160 RESID 29 (Q): C 174.277 174.277 173.395 0.882 RESID 29 (Q): CA 55.525 55.525 55.605 -0.080 RESID 29 (Q): CB 32.870 32.870 33.228 -0.358 RESID 29 (Q): H 9.283 9.283 8.477 0.806 RESID 30 (E): N 122.881 122.881 121.817 1.064 RESID 30 (E): HA 4.276 4.276 4.642 -0.366 RESID 30 (E): C 173.313 173.313 174.780 -1.467 RESID 30 (E): CA 55.954 55.954 55.113 0.841 RESID 30 (E): CB 31.054 31.054 30.894 0.160 RESID 30 (E): H 9.188 9.188 8.389 0.799 RESID 31 (L): N 130.328 130.328 124.356 5.972 RESID 31 (L): HA 4.293 4.293 4.560 -0.267 RESID 31 (L): C 171.909 171.909 176.007 -4.098 RESID 31 (L): CA 53.281 53.281 53.748 -0.467 RESID 31 (L): CB 42.450 42.450 44.523 -2.074 RESID 31 (L): H 9.016 9.016 8.392 0.624 RESID 32 (I): N 120.632 120.632 121.726 -1.094 RESID 32 (I): HA 5.528 5.528 4.431 1.097 RESID 32 (I): C 175.735 175.735 175.547 0.188 RESID 32 (I): CA 59.224 59.224 58.653 0.571 RESID 32 (I): CB 36.625 36.625 36.525 0.100 RESID 32 (I): H 8.738 8.738 8.225 0.513 RESID 33 (L): HA 3.997 3.997 4.350 -0.353 RESID 33 (L): C 180.030 180.030 176.142 3.888 RESID 33 (L): CA 58.333 58.333 54.321 4.013 RESID 33 (L): CB 41.433 41.433 42.263 -0.830 RESID 34 (V): N 124.025 124.025 116.453 7.572 RESID 34 (V): HA 3.617 3.617 3.616 0.001 RESID 34 (V): C 178.222 178.222 175.476 2.746 RESID 34 (V): CA 66.122 66.122 63.329 2.793 RESID 34 (V): CB 37.942 37.942 32.002 5.940 RESID 34 (V): H 7.751 7.751 8.243 -0.492 RESID 35 (L): N 120.009 120.009 128.215 -8.206 RESID 35 (L): HA 4.276 4.276 4.420 -0.144 RESID 35 (L): C 175.855 175.855 177.807 -1.952 RESID 35 (L): CA 57.375 57.375 57.175 0.200 RESID 35 (L): CB 43.089 43.089 42.197 0.892 RESID 35 (L): H 7.532 7.532 8.308 -0.776 RESID 36 (K): N 115.805 115.805 116.710 -0.905 RESID 36 (K): C 178.903 178.903 176.822 2.081 RESID 36 (K): CA 58.347 58.347 56.559 1.788 RESID 36 (K): CB 32.903 32.903 34.242 -1.339 RESID 36 (K): H 7.501 7.501 8.212 -0.711 RESID 37 (G): N 110.626 110.626 107.835 2.791 RESID 37 (G): C 174.865 174.865 174.305 0.560 RESID 37 (G): CA 47.466 47.466 45.169 2.297 RESID 37 (G): H 8.811 8.811 7.901 0.910 RESID 38 (E): N 116.098 116.098 121.604 -5.506 RESID 38 (E): HA 4.302 4.302 3.946 0.356 RESID 38 (E): C 176.681 176.681 176.086 0.595 RESID 38 (E): CA 57.184 57.184 58.164 -0.980 RESID 38 (E): CB 28.829 28.829 28.842 -0.013 RESID 38 (E): H 8.763 8.763 8.540 0.223 RESID 39 (L): N 119.439 119.439 124.060 -4.621 RESID 39 (L): HA 4.266 4.266 4.351 -0.085 RESID 39 (L): C 176.016 176.016 175.556 0.460 RESID 39 (L): CA 54.725 54.725 54.798 -0.073 RESID 39 (L): CB 43.602 43.602 42.533 1.069 RESID 39 (L): H 7.167 7.167 8.182 -1.015 RESID 40 (D): N 120.105 120.105 122.594 -2.489 RESID 40 (D): HA 4.728 4.728 4.728 -0.000 RESID 40 (D): C 178.198 178.198 176.101 2.097 RESID 40 (D): CA 52.190 52.190 54.023 -1.833 RESID 40 (D): CB 40.557 40.557 40.783 -0.226 RESID 40 (D): H 8.596 8.596 8.548 0.048 RESID 41 (L): N 125.023 125.023 119.642 5.381 RESID 41 (L): HA 3.753 3.753 4.640 -0.887 RESID 41 (L): C 175.113 175.113 177.311 -2.198 RESID 41 (L): CA 56.667 56.667 55.988 0.679 RESID 41 (L): CB 39.849 39.849 42.566 -2.717 RESID 41 (L): H 9.029 9.029 8.196 0.833 RESID 42 (H): N 113.184 113.184 117.630 -4.446 RESID 42 (H): HA 4.524 4.524 4.672 -0.148 RESID 42 (H): C 175.855 175.855 175.424 0.431 RESID 42 (H): CA 55.916 55.916 56.819 -0.903 RESID 42 (H): CB 30.137 30.137 30.559 -0.422 RESID 42 (H): H 8.065 8.065 8.172 -0.107 RESID 43 (S): N 116.013 116.013 114.364 1.649 RESID 43 (S): HA 4.524 4.524 4.271 0.253 RESID 43 (S): C 174.426 174.426 174.858 -0.432 RESID 43 (S): CA 58.206 58.206 59.270 -1.064 RESID 43 (S): CB 65.517 65.517 62.312 3.205 RESID 43 (S): H 7.511 7.511 8.497 -0.986 RESID 44 (K): N 123.332 123.332 118.041 5.291 RESID 44 (K): C 177.791 177.791 177.963 -0.172 RESID 44 (K): CA 59.456 59.456 57.678 1.778 RESID 44 (K): CB 30.172 30.172 32.453 -2.281 RESID 44 (K): H 8.846 8.846 8.214 0.632 RESID 45 (N): N 118.501 118.501 117.780 0.721 RESID 45 (N): HA 4.470 4.470 4.359 0.111 RESID 45 (N): C 177.817 177.817 177.295 0.522 RESID 45 (N): CA 56.928 56.928 56.765 0.163 RESID 45 (N): CB 38.404 38.404 38.148 0.256 RESID 45 (N): H 8.545 8.545 8.317 0.228 RESID 46 (M): N 116.171 116.171 117.824 -1.653 RESID 46 (M): HA 4.471 4.471 4.306 0.165 RESID 46 (M): C 178.964 178.964 177.952 1.012 RESID 46 (M): CA 55.467 55.467 59.296 -3.829 RESID 46 (M): CB 29.707 29.707 32.086 -2.379 RESID 46 (M): H 7.379 7.379 8.257 -0.878 RESID 47 (K): N 121.054 121.054 118.262 2.792 RESID 47 (K): HA 3.884 3.884 3.925 -0.041 RESID 47 (K): C 179.310 179.310 178.911 0.399 RESID 47 (K): CA 60.339 60.339 59.609 0.730 RESID 47 (K): CB 31.750 31.750 31.638 0.112 RESID 47 (K): H 8.450 8.450 8.011 0.439 RESID 48 (N): N 117.137 117.137 118.347 -1.210 RESID 48 (N): HA 3.881 3.881 4.448 -0.567 RESID 48 (N): C 177.733 177.733 177.294 0.439 RESID 48 (N): CA 56.540 56.540 56.350 0.190 RESID 48 (N): CB 38.333 38.333 38.620 -0.287 RESID 48 (N): H 7.896 7.896 7.992 -0.096 RESID 49 (V): N 121.225 121.225 120.644 0.581 RESID 49 (V): HA 3.679 3.679 3.603 0.076 RESID 49 (V): C 176.675 176.675 178.148 -1.473 RESID 49 (V): CA 66.434 66.434 65.519 0.915 RESID 49 (V): CB 32.069 32.069 30.439 1.631 RESID 49 (V): H 7.869 7.869 7.475 0.394 RESID 50 (I): N 120.523 120.523 119.833 0.690 RESID 50 (I): HA 4.250 4.250 3.545 0.705 RESID 50 (I): C 179.831 179.831 178.693 1.138 RESID 50 (I): CA 57.940 57.940 64.188 -6.248 RESID 50 (I): CB 40.112 40.112 36.123 3.990 RESID 50 (I): H 8.093 8.093 7.690 0.403 RESID 51 (N): N 117.280 117.280 118.929 -1.649 RESID 51 (N): HA 4.019 4.019 4.499 -0.480 RESID 51 (N): C 178.496 178.496 177.737 0.759 RESID 51 (N): CA 56.612 56.612 56.149 0.463 RESID 51 (N): CB 38.355 38.355 38.263 0.092 RESID 51 (N): H 7.953 7.953 7.763 0.190 RESID 52 (N): N 118.893 118.893 119.995 -1.102 RESID 52 (N): HA 4.415 4.415 4.470 -0.055 RESID 52 (N): C 176.434 176.434 177.410 -0.976 RESID 52 (N): CA 56.770 56.770 56.345 0.425 RESID 52 (N): CB 38.353 38.353 38.257 0.096 RESID 52 (N): H 8.347 8.347 8.484 -0.137 RESID 53 (A): N 122.291 122.291 121.842 0.449 RESID 53 (A): HA 4.514 4.514 3.992 0.522 RESID 53 (A): C 180.689 180.689 179.273 1.416 RESID 53 (A): CA 54.901 54.901 55.175 -0.274 RESID 53 (A): CB 17.901 17.901 18.228 -0.327 RESID 53 (A): H 7.706 7.706 8.695 -0.989 RESID 54 (K): N 119.091 119.091 118.385 0.706 RESID 54 (K): HA 3.837 3.837 4.116 -0.279 RESID 54 (K): C 178.066 178.066 178.529 -0.463 RESID 54 (K): CA 60.306 60.306 58.953 1.353 RESID 54 (K): CB 32.088 32.088 32.320 -0.232 RESID 54 (K): H 8.375 8.375 7.517 0.858 RESID 55 (K): N 119.370 119.370 119.230 0.140 RESID 55 (K): HA 3.873 3.873 4.023 -0.150 RESID 55 (K): C 179.819 179.819 179.482 0.337 RESID 55 (K): CA 60.286 60.286 59.608 0.679 RESID 55 (K): CB 31.990 31.990 32.206 -0.216 RESID 55 (K): H 8.259 8.259 8.083 0.176 RESID 56 (N): N 119.303 119.303 118.195 1.108 RESID 56 (N): HA 4.409 4.409 4.287 0.122 RESID 56 (N): C 178.899 178.899 176.866 2.033 RESID 56 (N): CA 55.740 55.740 56.178 -0.438 RESID 56 (N): CB 37.103 37.103 38.763 -1.660 RESID 56 (N): H 8.235 8.235 8.169 0.066 RESID 57 (L): N 123.252 123.252 120.494 2.758 RESID 57 (L): HA 4.682 4.682 4.325 0.357 RESID 57 (L): C 178.541 178.541 179.188 -0.647 RESID 57 (L): CA 58.199 58.199 58.600 -0.401 RESID 57 (L): CB 42.626 42.626 42.213 0.413 RESID 57 (L): H 8.210 8.210 7.766 0.444 RESID 58 (E): N 118.795 118.795 117.118 1.677 RESID 58 (E): HA 4.003 4.003 3.947 0.056 RESID 58 (E): C 177.333 177.333 178.876 -1.543 RESID 58 (E): CA 61.145 61.145 59.134 2.011 RESID 58 (E): CB 30.312 30.312 28.709 1.603 RESID 58 (E): H 8.846 8.846 8.124 0.722 RESID 59 (K): N 118.325 118.325 120.031 -1.706 RESID 59 (K): HA 4.475 4.475 3.959 0.516 RESID 59 (K): C 178.428 178.428 178.870 -0.442 RESID 59 (K): CA 60.145 60.145 58.995 1.150 RESID 59 (K): CB 32.688 32.688 31.911 0.777 RESID 59 (K): H 8.373 8.373 7.366 1.007 RESID 60 (Y): N 119.345 119.345 117.360 1.985 RESID 60 (Y): HA 4.327 4.327 4.448 -0.121 RESID 60 (Y): C 178.899 178.899 178.095 0.804 RESID 60 (Y): CA 62.394 62.394 59.910 2.484 RESID 60 (Y): CB 38.294 38.294 38.282 0.012 RESID 60 (Y): H 7.532 7.532 7.286 0.246 RESID 61 (F): N 118.931 118.931 120.627 -1.696 RESID 61 (F): HA 4.328 4.328 4.627 -0.299 RESID 61 (F): C 178.450 178.450 177.076 1.374 RESID 61 (F): CA 62.394 62.394 60.569 1.825 RESID 61 (F): CB 37.923 37.923 39.921 -1.998 RESID 61 (F): H 8.607 8.607 8.028 0.579 RESID 62 (K): N 118.337 118.337 119.165 -0.828 RESID 62 (K): HA 4.302 4.302 4.196 0.106 RESID 62 (K): C 178.333 178.333 177.910 0.423 RESID 62 (K): CA 59.311 59.311 59.012 0.299 RESID 62 (K): CB 32.849 32.849 32.655 0.194 RESID 62 (K): H 8.615 8.615 8.601 0.014 RESID 63 (E): N 116.360 116.360 117.318 -0.958 RESID 63 (E): HA 3.926 3.926 4.247 -0.321 RESID 63 (E): C 177.317 177.317 177.966 -0.649 RESID 63 (E): CA 58.316 58.316 58.120 0.196 RESID 63 (E): CB 29.356 29.356 30.726 -1.370 RESID 63 (E): H 7.547 7.547 7.898 -0.351 RESID 64 (H): N 113.580 113.580 118.082 -4.502 RESID 64 (H): HA 4.421 4.421 4.684 -0.263 RESID 64 (H): C 173.911 173.911 174.889 -0.978 RESID 64 (H): CA 58.082 58.082 55.435 2.647 RESID 64 (H): CB 31.835 31.835 30.210 1.625 RESID 64 (H): H 7.013 7.013 7.893 -0.880 RESID 65 (F): N 119.434 119.434 115.586 3.848 RESID 65 (F): HA 4.936 4.936 4.217 0.719 RESID 65 (F): C 175.232 175.232 174.361 0.871 RESID 65 (F): CA 57.223 57.223 59.517 -2.295 RESID 65 (F): CB 40.362 40.362 37.602 2.760 RESID 65 (F): H 8.340 8.340 8.428 -0.088 RESID 66 (K): N 123.217 123.217 117.167 6.050 RESID 66 (K): HA 4.288 4.288 3.548 0.740 RESID 66 (K): C 177.685 177.685 173.706 3.979 RESID 66 (K): CA 58.798 58.798 55.166 3.632 RESID 66 (K): CB 32.473 32.473 35.548 -3.075 RESID 66 (K): H 8.590 8.590 7.334 1.256 RESID 67 (E): N 117.085 117.085 119.555 -2.470 RESID 67 (E): HA 4.361 4.361 4.474 -0.113 RESID 67 (E): C 175.770 175.770 174.147 1.623 RESID 67 (E): CA 56.364 56.364 55.365 0.999 RESID 67 (E): CB 29.103 29.103 31.283 -2.180 RESID 67 (E): H 8.969 8.969 8.002 0.967 RESID 68 (F): N 121.127 121.127 118.904 2.223 RESID 68 (F): HA 4.272 4.272 4.645 -0.373 RESID 68 (F): C 173.621 173.621 173.508 0.113 RESID 68 (F): CA 59.096 59.096 56.829 2.267 RESID 68 (F): CB 40.772 40.772 40.651 0.120 RESID 68 (F): H 7.752 7.752 8.307 -0.555 RESID 69 (D): N 125.720 125.720 116.401 9.319 RESID 69 (D): HA 4.603 4.603 4.694 -0.091 RESID 69 (D): C 173.387 173.387 174.685 -1.298 RESID 69 (D): CA 54.881 54.881 53.209 1.672 RESID 69 (D): CB 41.806 41.806 42.924 -1.118 RESID 69 (D): H 7.767 7.767 7.761 0.006 RESID 70 (K): N 115.004 115.004 119.459 -4.455 RESID 70 (K): HA 4.449 4.449 4.758 -0.309 RESID 70 (K): C 175.841 175.841 175.240 0.601 RESID 70 (K): CA 55.486 55.486 54.297 1.189 RESID 70 (K): CB 34.781 34.781 35.981 -1.200 RESID 70 (K): H 7.305 7.305 8.302 -0.997 RESID 71 (I): N 122.809 122.809 119.201 3.608 RESID 71 (I): HA 4.709 4.709 4.326 0.383 RESID 71 (I): C 175.120 175.120 174.669 0.451 RESID 71 (I): CA 59.252 59.252 60.664 -1.412 RESID 71 (I): CB 39.302 39.302 40.858 -1.556 RESID 71 (I): H 9.522 9.522 8.378 1.144 RESID 72 (S): N 121.741 121.741 120.100 1.641 RESID 72 (S): HA 4.920 4.920 5.066 -0.146 RESID 72 (S): C 172.157 172.157 172.683 -0.526 RESID 72 (S): CA 57.730 57.730 56.806 0.923 RESID 72 (S): CB 65.634 65.634 65.479 0.155 RESID 72 (S): H 8.760 8.760 8.422 0.338 RESID 73 (Y): N 118.245 118.245 117.506 0.739 RESID 73 (Y): HA 5.721 5.721 5.091 0.630 RESID 73 (Y): C 173.231 173.231 173.233 -0.002 RESID 73 (Y): CA 56.230 56.230 57.176 -0.946 RESID 73 (Y): CB 42.383 42.383 40.953 1.429 RESID 73 (Y): H 8.275 8.275 8.417 -0.142 RESID 74 (D): N 120.379 120.379 119.369 1.010 RESID 74 (D): HA 5.055 5.055 4.672 0.383 RESID 74 (D): C 174.827 174.827 173.527 1.300 RESID 74 (D): CA 53.601 53.601 53.109 0.492 RESID 74 (D): CB 45.640 45.640 44.697 0.943 RESID 74 (D): H 9.332 9.332 8.729 0.603 RESID 75 (I): HA 4.584 4.584 5.097 -0.513 RESID 75 (I): C 177.411 177.411 173.832 3.579 RESID 75 (I): CA 59.209 59.209 59.467 -0.258 RESID 75 (I): CB 40.768 40.768 40.884 -0.116 RESID 75 (I): H 7.501 7.501 8.346 -0.845 RESID 76 (S): N 117.836 117.836 122.780 -4.944 RESID 76 (S): HA 5.450 5.450 4.892 0.558 RESID 76 (S): C 173.767 173.767 172.338 1.429 RESID 76 (S): CA 57.758 57.758 57.872 -0.114 RESID 76 (S): CB 64.462 64.462 65.238 -0.776 RESID 76 (S): H 9.050 9.050 8.890 0.160 RESID 77 (T): N 117.435 117.435 113.462 3.973 RESID 77 (T): HA 4.959 4.959 4.179 0.780 RESID 77 (T): C 172.636 172.636 173.710 -1.074 RESID 77 (T): CA 58.870 58.870 62.856 -3.986 RESID 77 (T): CB 69.935 69.935 68.135 1.800 RESID 77 (T): H 8.601 8.601 8.242 0.359 RESID 78 (P): C 179.328 179.328 177.339 1.989 RESID 78 (P): CA 63.483 63.483 64.386 -0.903 RESID 78 (P): CB 32.162 32.162 31.559 0.602 RESID 79 (I): N 120.707 120.707 112.228 8.479 RESID 79 (I): HA 4.621 4.621 4.359 0.262 RESID 79 (I): C 177.212 177.212 174.688 2.524 RESID 79 (I): CA 65.921 65.921 60.415 5.506 RESID 79 (I): CB 37.468 37.468 36.725 0.743 RESID 79 (I): H 8.227 8.227 7.491 0.736 RESID 80 (N): N 118.168 118.168 118.164 0.004 RESID 80 (N): HA 4.430 4.430 4.369 0.061 RESID 80 (N): C 178.172 178.172 173.599 4.573 RESID 80 (N): CA 56.763 56.763 54.479 2.284 RESID 80 (N): CB 38.087 38.087 38.027 0.060 RESID 80 (N): H 8.466 8.466 7.678 0.788 RESID 81 (F): N 129.059 129.059 123.249 5.810 RESID 81 (F): C 174.016 174.016 173.665 0.351 RESID 81 (F): CA 54.819 54.819 56.844 -2.026 RESID 81 (F): CB 39.773 39.773 42.480 -2.707 RESID 81 (F): H 9.152 9.152 8.246 0.906 RESID 82 (L): N 124.640 124.640 127.443 -2.803 RESID 82 (L): HA 4.993 4.993 4.596 0.397 RESID 82 (L): C 173.695 173.695 175.502 -1.807 RESID 82 (L): CA 53.750 53.750 53.633 0.117 RESID 82 (L): CB 44.936 44.936 41.082 3.854 RESID 82 (L): H 9.147 9.147 7.991 1.156 RESID 83 (C): N 126.066 126.066 124.177 1.889 RESID 83 (C): HA 5.238 5.238 4.623 0.615 RESID 83 (C): C 173.733 173.733 174.199 -0.466 RESID 83 (C): CA 56.361 56.361 57.739 -1.378 RESID 83 (C): CB 28.374 28.374 27.441 0.933 RESID 83 (C): H 9.065 9.065 9.067 -0.002 RESID 84 (I): N 126.110 126.110 126.947 -0.837 RESID 84 (I): HA 4.359 4.359 4.236 0.123 RESID 84 (I): C 174.745 174.745 174.138 0.607 RESID 84 (I): CA 60.519 60.519 61.053 -0.534 RESID 84 (I): CB 40.358 40.358 38.306 2.052 RESID 84 (I): H 9.426 9.426 9.104 0.322 RESID 85 (F): N 126.315 126.315 127.594 -1.279 RESID 85 (F): HA 5.019 5.019 4.889 0.130 RESID 85 (F): C 175.358 175.358 174.858 0.500 RESID 85 (F): CA 57.731 57.731 57.004 0.727 RESID 85 (F): CB 38.742 38.742 41.032 -2.289 RESID 85 (F): H 8.337 8.337 8.281 0.056 RESID 86 (I): N 126.561 126.561 125.868 0.693 RESID 86 (I): HA 4.903 4.903 4.756 0.147 RESID 86 (I): C 173.967 173.967 173.482 0.485 RESID 86 (I): CA 55.386 55.386 57.230 -1.845 RESID 86 (I): CB 38.811 38.811 40.394 -1.583 RESID 86 (I): H 9.161 9.161 8.979 0.182 RESID 87 (P): HA 5.022 5.022 4.874 0.148 RESID 87 (P): C 177.938 177.938 175.655 2.283 RESID 87 (P): CA 62.508 62.508 62.196 0.312 RESID 87 (P): CB 32.534 32.534 32.295 0.239 RESID 88 (T): N 113.282 113.282 117.269 -3.987 RESID 88 (T): HA 4.486 4.486 4.744 -0.258 RESID 88 (T): C 176.082 176.082 174.233 1.849 RESID 88 (T): CA 60.306 60.306 59.646 0.660 RESID 88 (T): CB 66.727 66.727 71.351 -4.624 RESID 88 (T): H 8.003 8.003 8.110 -0.107 RESID 89 (L): N 122.317 122.317 123.831 -1.514 RESID 89 (L): HA 4.009 4.009 4.582 -0.573 RESID 89 (L): C 175.776 175.776 176.819 -1.043 RESID 89 (L): CA 53.969 53.969 55.112 -1.143 RESID 89 (L): CB 41.996 41.996 42.691 -0.695 RESID 89 (L): H 7.822 7.822 9.145 -1.323 RESID 90 (F): N 114.801 114.801 118.557 -3.756 RESID 90 (F): HA 5.560 5.560 3.994 1.566 RESID 90 (F): C 175.869 175.869 173.789 2.080 RESID 90 (F): CA 55.096 55.096 59.150 -4.054 RESID 90 (F): CB 40.107 40.107 38.654 1.453 RESID 90 (F): H 7.110 7.110 7.723 -0.613 RESID 91 (D): N 127.244 127.244 123.650 3.594 RESID 91 (D): HA 4.557 4.557 3.950 0.607 RESID 91 (D): C 175.684 175.684 177.180 -1.496 RESID 91 (D): CA 52.969 52.969 54.568 -1.599 RESID 91 (D): CB 42.216 42.216 40.866 1.350 RESID 91 (D): H 9.852 9.852 8.205 1.647 RESID 92 (M): N 113.730 113.730 120.614 -6.884 RESID 92 (M): HA 4.278 4.278 4.120 0.158 RESID 92 (M): C 177.571 177.571 177.076 0.495 RESID 92 (M): CA 58.815 58.815 56.778 2.037 RESID 92 (M): CB 32.010 32.010 32.344 -0.334 RESID 92 (M): H 8.574 8.574 8.362 0.212 RESID 93 (N): N 115.175 115.175 115.863 -0.688 RESID 93 (N): HA 4.749 4.749 4.419 0.330 RESID 93 (N): C 176.300 176.300 175.537 0.763 RESID 93 (N): CA 55.193 55.193 55.691 -0.498 RESID 93 (N): CB 39.426 39.426 38.680 0.746 RESID 93 (N): H 8.576 8.576 8.266 0.310 RESID 94 (N): N 119.005 119.005 114.992 4.013 RESID 94 (N): HA 5.191 5.191 4.478 0.713 RESID 94 (N): C 177.230 177.230 174.595 2.635 RESID 94 (N): CA 52.631 52.631 54.899 -2.268 RESID 94 (N): CB 38.093 38.093 37.349 0.744 RESID 94 (N): H 8.049 8.049 7.941 0.108 RESID 95 (M): N 117.771 117.771 114.646 3.125 RESID 95 (M): HA 4.048 4.048 4.549 -0.501 RESID 95 (M): C 178.005 178.005 174.795 3.210 RESID 95 (M): CA 58.275 58.275 55.307 2.968 RESID 95 (M): CB 32.327 32.327 33.649 -1.322 RESID 95 (M): H 7.489 7.489 7.847 -0.358 RESID 96 (D): N 115.629 115.629 122.608 -6.979 RESID 96 (D): HA 4.603 4.603 4.813 -0.210 RESID 96 (D): C 175.593 175.593 175.794 -0.201 RESID 96 (D): CA 54.940 54.940 54.442 0.498 RESID 96 (D): CB 39.445 39.445 41.556 -2.111 RESID 96 (D): H 7.777 7.777 8.414 -0.637 RESID 97 (L): N 116.343 116.343 128.669 -12.326 RESID 97 (L): HA 4.617 4.617 4.691 -0.074 RESID 97 (L): C 174.835 174.835 176.707 -1.872 RESID 97 (L): CA 54.433 54.433 54.178 0.255 RESID 97 (L): CB 39.082 39.082 41.827 -2.745 RESID 97 (L): H 8.027 8.027 8.853 -0.826 RESID 98 (L): N 118.769 118.769 125.476 -6.707 RESID 98 (L): HA 3.364 3.364 4.143 -0.779 RESID 98 (L): C 177.586 177.586 178.082 -0.496 RESID 98 (L): CA 57.219 57.219 56.713 0.506 RESID 98 (L): CB 39.100 39.100 41.800 -2.700 RESID 98 (L): H 7.798 7.798 8.758 -0.960 RESID 99 (K): N 117.567 117.567 118.978 -1.411 RESID 99 (K): HA 3.416 3.416 3.927 -0.511 RESID 99 (K): C 177.639 177.639 178.992 -1.353 RESID 99 (K): CA 60.833 60.833 59.171 1.662 RESID 99 (K): CB 32.044 32.044 31.799 0.245 RESID 99 (K): H 7.603 7.603 8.467 -0.864 RESID 100 (Q): N 114.564 114.564 118.753 -4.189 RESID 100 (Q): HA 3.812 3.812 4.089 -0.277 RESID 100 (Q): C 178.165 178.165 177.994 0.171 RESID 100 (Q): CA 58.784 58.784 58.836 -0.052 RESID 100 (Q): CB 27.483 27.483 28.496 -1.013 RESID 100 (Q): H 7.625 7.625 7.617 0.008 RESID 101 (A): N 121.499 121.499 123.589 -2.090 RESID 101 (A): HA 3.288 3.288 3.957 -0.669 RESID 101 (A): C 178.865 178.865 179.383 -0.518 RESID 101 (A): CA 54.964 54.964 55.179 -0.215 RESID 101 (A): CB 17.861 17.861 18.265 -0.404 RESID 101 (A): H 7.355 7.355 7.615 -0.260 RESID 102 (L): N 115.061 115.061 118.562 -3.501 RESID 102 (L): HA 4.766 4.766 3.927 0.839 RESID 102 (L): C 179.324 179.324 178.999 0.325 RESID 102 (L): CA 57.496 57.496 58.282 -0.786 RESID 102 (L): CB 41.728 41.728 41.894 -0.166 RESID 102 (L): H 7.941 7.941 7.795 0.146 RESID 103 (L): N 115.920 115.920 119.943 -4.023 RESID 103 (L): HA 4.837 4.837 3.963 0.874 RESID 103 (L): C 178.500 178.500 179.105 -0.605 RESID 103 (L): CA 54.889 54.889 58.298 -3.409 RESID 103 (L): CB 43.766 43.766 41.854 1.912 RESID 103 (L): H 8.266 8.266 7.653 0.613 RESID 105 (L): HA 4.635 4.635 3.938 0.697 RESID 105 (L): C 175.743 175.743 178.564 -2.821 RESID 105 (L): CA 58.097 58.097 58.456 -0.359 RESID 105 (L): CB 38.778 38.778 40.998 -2.220 RESID 106 (H): N 122.167 122.167 118.776 3.391 RESID 106 (H): HA 4.266 4.266 4.129 0.137 RESID 106 (H): CA 57.114 57.114 59.978 -2.864 RESID 106 (H): CB 30.125 30.125 29.679 0.446 RESID 106 (H): H 8.252 8.252 8.209 0.043 RESID 107 (N): C 179.694 179.694 177.813 1.881 RESID 107 (N): CA 58.331 58.331 56.091 2.240 RESID 107 (N): CB 41.997 41.997 38.490 3.506 RESID 108 (D): N 122.462 122.462 120.252 2.210 RESID 108 (D): C 179.328 179.328 177.734 1.594 RESID 108 (D): CA 57.689 57.689 56.951 0.738 RESID 108 (D): CB 42.040 42.040 41.003 1.037 RESID 108 (D): H 8.174 8.174 7.821 0.353 RESID 109 (L): N 115.664 115.664 119.214 -3.550 RESID 109 (L): HA 4.852 4.852 4.157 0.695 RESID 109 (L): C 178.510 178.510 177.675 0.835 RESID 109 (L): CA 55.154 55.154 56.113 -0.959 RESID 109 (L): CB 44.148 44.148 42.647 1.501 RESID 109 (L): H 8.380 8.380 7.443 0.937 RESID 110 (H): N 118.905 118.905 115.261 3.644 RESID 110 (H): HA 3.910 3.910 4.240 -0.330 RESID 110 (H): C 176.152 176.152 176.981 -0.829 RESID 110 (H): CA 61.012 61.012 58.487 2.525 RESID 110 (H): CB 28.112 28.112 29.741 -1.629 RESID 110 (H): H 8.518 8.518 8.369 0.149 RESID 111 (E): N 117.923 117.923 118.375 -0.452 RESID 111 (E): HA 3.731 3.731 4.128 -0.397 RESID 111 (E): C 176.596 176.596 176.769 -0.173 RESID 111 (E): CA 58.394 58.394 58.812 -0.418 RESID 111 (E): CB 29.044 29.044 30.431 -1.387 RESID 111 (E): H 8.018 8.018 7.929 0.089 RESID 112 (Y): N 114.607 114.607 114.495 0.112 RESID 112 (Y): HA 4.437 4.437 4.376 0.061 RESID 112 (Y): C 174.448 174.448 175.665 -1.217 RESID 112 (Y): CA 57.772 57.772 58.983 -1.210 RESID 112 (Y): CB 39.987 39.987 40.556 -0.569 RESID 112 (Y): H 7.905 7.905 7.715 0.190 RESID 113 (V): N 118.003 118.003 121.105 -3.102 RESID 113 (V): HA 4.106 4.106 3.684 0.422 RESID 113 (V): C 175.134 175.134 174.497 0.637 RESID 113 (V): CA 62.687 62.687 64.020 -1.333 RESID 113 (V): CB 34.228 34.228 31.286 2.942 RESID 113 (V): H 6.976 6.976 8.339 -1.363 N HA C CA CB H RESID 28 (K): -8.206 0.679 -0.413 -0.678 2.141 -0.968 RESID 29 (Q): -1.632 0.160 0.882 -0.080 -0.358 0.806 RESID 30 (E): 1.064 -0.366 -1.467 0.841 0.160 0.799 RESID 31 (L): 5.972 -0.267 -4.098 -0.467 -2.074 0.624 RESID 32 (I): -1.094 1.097 0.188 0.571 0.100 0.513 RESID 33 (L): ----- -0.353 3.888 4.013 -0.830 ----- RESID 34 (V): 7.572 0.001 2.746 2.793 5.940 -0.492 RESID 35 (L): -8.206 -0.144 -1.952 0.200 0.892 -0.776 RESID 36 (K): -0.905 ----- 2.081 1.788 -1.339 -0.711 RESID 37 (G): 2.791 ----- 0.560 2.297 ----- 0.910 RESID 38 (E): -5.506 0.356 0.595 -0.980 -0.013 0.223 RESID 39 (L): -4.621 -0.085 0.460 -0.073 1.069 -1.015 RESID 40 (D): -2.489 -0.000 2.097 -1.833 -0.226 0.048 RESID 41 (L): 5.381 -0.887 -2.198 0.679 -2.717 0.833 RESID 42 (H): -4.446 -0.148 0.431 -0.903 -0.422 -0.107 RESID 43 (S): 1.649 0.253 -0.432 -1.064 3.205 -0.986 RESID 44 (K): 5.291 ----- -0.172 1.778 -2.281 0.632 RESID 45 (N): 0.721 0.111 0.522 0.163 0.256 0.228 RESID 46 (M): -1.653 0.165 1.012 -3.829 -2.379 -0.878 RESID 47 (K): 2.792 -0.041 0.399 0.730 0.112 0.439 RESID 48 (N): -1.210 -0.567 0.439 0.190 -0.287 -0.096 RESID 49 (V): 0.581 0.076 -1.473 0.915 1.631 0.394 RESID 50 (I): 0.690 0.705 1.138 -6.248 3.990 0.403 RESID 51 (N): -1.649 -0.480 0.759 0.463 0.092 0.190 RESID 52 (N): -1.102 -0.055 -0.976 0.425 0.096 -0.137 RESID 53 (A): 0.449 0.522 1.416 -0.274 -0.327 -0.989 RESID 54 (K): 0.706 -0.279 -0.463 1.353 -0.232 0.858 RESID 55 (K): 0.140 -0.150 0.337 0.679 -0.216 0.176 RESID 56 (N): 1.108 0.122 2.033 -0.438 -1.660 0.066 RESID 57 (L): 2.758 0.357 -0.647 -0.401 0.413 0.444 RESID 58 (E): 1.677 0.056 -1.543 2.011 1.603 0.722 RESID 59 (K): -1.706 0.516 -0.442 1.150 0.777 1.007 RESID 60 (Y): 1.985 -0.121 0.804 2.484 0.012 0.246 RESID 61 (F): -1.696 -0.299 1.374 1.825 -1.998 0.579 RESID 62 (K): -0.828 0.106 0.423 0.299 0.194 0.014 RESID 63 (E): -0.958 -0.321 -0.649 0.196 -1.370 -0.351 RESID 64 (H): -4.502 -0.263 -0.978 2.647 1.625 -0.880 RESID 65 (F): 3.848 0.719 0.871 -2.295 2.760 -0.088 RESID 66 (K): 6.050 0.740 3.979 3.632 -3.075 1.256 RESID 67 (E): -2.470 -0.113 1.623 0.999 -2.180 0.967 RESID 68 (F): 2.223 -0.373 0.113 2.267 0.120 -0.555 RESID 69 (D): 9.319 -0.091 -1.298 1.672 -1.118 0.006 RESID 70 (K): -4.455 -0.309 0.601 1.189 -1.200 -0.997 RESID 71 (I): 3.608 0.383 0.451 -1.412 -1.556 1.144 RESID 72 (S): 1.641 -0.146 -0.526 0.923 0.155 0.338 RESID 73 (Y): 0.739 0.630 -0.002 -0.946 1.429 -0.142 RESID 74 (D): 1.010 0.383 1.300 0.492 0.943 0.603 RESID 75 (I): ----- -0.513 3.579 -0.258 -0.116 -0.845 RESID 76 (S): -4.944 0.558 1.429 -0.114 -0.776 0.160 RESID 77 (T): 3.973 0.780 -1.074 -3.986 1.800 0.359 RESID 78 (P): ----- ----- 1.989 -0.903 0.602 ----- RESID 79 (I): 8.479 0.262 2.524 5.506 0.743 0.736 RESID 80 (N): 0.004 0.061 4.573 2.284 0.060 0.788 RESID 81 (F): 5.810 ----- 0.351 -2.026 -2.707 0.906 RESID 82 (L): -2.803 0.397 -1.807 0.117 3.854 1.156 RESID 83 (C): 1.889 0.615 -0.466 -1.378 0.933 -0.002 RESID 84 (I): -0.837 0.123 0.607 -0.534 2.052 0.322 RESID 85 (F): -1.279 0.130 0.500 0.727 -2.289 0.056 RESID 86 (I): 0.693 0.147 0.485 -1.845 -1.583 0.182 RESID 87 (P): ----- 0.148 2.283 0.312 0.239 ----- RESID 88 (T): -3.987 -0.258 1.849 0.660 -4.624 -0.107 RESID 89 (L): -1.514 -0.573 -1.043 -1.143 -0.695 -1.323 RESID 90 (F): -3.756 1.566 2.080 -4.054 1.453 -0.613 RESID 91 (D): 3.594 0.607 -1.496 -1.599 1.350 1.647 RESID 92 (M): -6.884 0.158 0.495 2.037 -0.334 0.212 RESID 93 (N): -0.688 0.330 0.763 -0.498 0.746 0.310 RESID 94 (N): 4.013 0.713 2.635 -2.268 0.744 0.108 RESID 95 (M): 3.125 -0.501 3.210 2.968 -1.322 -0.358 RESID 96 (D): -6.979 -0.210 -0.201 0.498 -2.111 -0.637 RESID 97 (L): -12.326 -0.074 -1.872 0.255 -2.745 -0.826 RESID 98 (L): -6.707 -0.779 -0.496 0.506 -2.700 -0.960 RESID 99 (K): -1.411 -0.511 -1.353 1.662 0.245 -0.864 RESID 100 (Q): -4.189 -0.277 0.171 -0.052 -1.013 0.008 RESID 101 (A): -2.090 -0.669 -0.518 -0.215 -0.404 -0.260 RESID 102 (L): -3.501 0.839 0.325 -0.786 -0.166 0.146 RESID 103 (L): -4.023 0.874 -0.605 -3.409 1.912 0.613 RESID 105 (L): ----- 0.697 -2.821 -0.359 -2.220 ----- RESID 106 (H): 3.391 0.137 ----- -2.864 0.446 0.043 RESID 107 (N): ----- ----- 1.881 2.240 3.506 ----- RESID 108 (D): 2.210 ----- 1.594 0.738 1.037 0.353 RESID 109 (L): -3.550 0.695 0.835 -0.959 1.501 0.937 RESID 110 (H): 3.644 -0.330 -0.829 2.525 -1.629 0.149 RESID 111 (E): -0.452 -0.397 -0.173 -0.418 -1.387 0.089 RESID 112 (Y): 0.112 0.061 -1.217 -1.210 -0.569 0.190 RESID 113 (V): -3.102 0.422 0.637 -1.333 2.942 -1.363 DATA CS_STAT_INFO N RMS: 3.986 ppm Count: 79 Average Difference: 0.274 +/- 4.002 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 79 Average Difference: -0.089 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 1.606 ppm Count: 85 Average Difference: -0.409 +/- 1.563 ppm DATA CS_STAT_INFO CA RMS: 1.888 ppm Count: 86 Average Difference: -0.155 +/- 1.893 ppm DATA CS_STAT_INFO CB RMS: 1.778 ppm Count: 85 Average Difference: 0.026 +/- 1.789 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 80 Average Difference: -0.083 +/- 0.666 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.022 0.317 RESID 27 (S): C 175.743 175.743 173.845 1.898 RESID 27 (S): CA 60.497 60.497 60.863 -0.366 RESID 27 (S): CB 63.659 63.659 62.412 1.247 RESID 28 (K): N 118.099 118.099 125.301 -7.202 RESID 28 (K): HA 5.218 5.218 4.290 0.928 RESID 28 (K): C 175.699 175.699 175.181 0.518 RESID 28 (K): CA 55.545 55.545 55.497 0.048 RESID 28 (K): CB 35.913 35.913 34.129 1.784 RESID 28 (K): H 7.785 7.785 8.171 -0.386 RESID 29 (Q): N 122.481 122.481 123.428 -0.947 RESID 29 (Q): HA 4.738 4.738 4.487 0.251 RESID 29 (Q): C 174.277 174.277 173.644 0.633 RESID 29 (Q): CA 55.525 55.525 54.119 1.406 RESID 29 (Q): CB 32.870 32.870 33.297 -0.427 RESID 29 (Q): H 9.283 9.283 7.970 1.313 RESID 30 (E): N 122.881 122.881 121.269 1.612 RESID 30 (E): HA 4.276 4.276 5.203 -0.927 RESID 30 (E): C 173.313 173.313 174.926 -1.613 RESID 30 (E): CA 55.954 55.954 54.587 1.367 RESID 30 (E): CB 31.054 31.054 31.612 -0.558 RESID 30 (E): H 9.188 9.188 8.422 0.766 RESID 31 (L): N 130.328 130.328 125.612 4.716 RESID 31 (L): HA 4.293 4.293 4.764 -0.471 RESID 31 (L): C 171.909 171.909 176.315 -4.406 RESID 31 (L): CA 53.281 53.281 53.874 -0.593 RESID 31 (L): CB 42.450 42.450 44.136 -1.686 RESID 31 (L): H 9.016 9.016 8.565 0.451 RESID 32 (I): N 120.632 120.632 120.026 0.606 RESID 32 (I): HA 5.528 5.528 5.261 0.267 RESID 32 (I): C 175.735 175.735 175.286 0.449 RESID 32 (I): CA 59.224 59.224 60.209 -0.985 RESID 32 (I): CB 36.625 36.625 39.351 -2.726 RESID 32 (I): H 8.738 8.738 8.328 0.410 RESID 33 (L): HA 3.997 3.997 4.805 -0.808 RESID 33 (L): C 180.030 180.030 175.159 4.871 RESID 33 (L): CA 58.333 58.333 53.912 4.421 RESID 33 (L): CB 41.433 41.433 45.847 -4.415 RESID 34 (V): N 124.025 124.025 118.781 5.244 RESID 34 (V): HA 3.617 3.617 4.440 -0.823 RESID 34 (V): C 178.222 178.222 174.531 3.691 RESID 34 (V): CA 66.122 66.122 61.780 4.342 RESID 34 (V): CB 37.942 37.942 34.525 3.417 RESID 34 (V): H 7.751 7.751 8.609 -0.858 RESID 35 (L): N 120.009 120.009 126.956 -6.947 RESID 35 (L): HA 4.276 4.276 4.415 -0.139 RESID 35 (L): C 175.855 175.855 176.944 -1.089 RESID 35 (L): CA 57.375 57.375 55.308 2.067 RESID 35 (L): CB 43.089 43.089 43.076 0.013 RESID 35 (L): H 7.532 7.532 8.426 -0.894 RESID 36 (K): N 115.805 115.805 120.947 -5.142 RESID 36 (K): C 178.903 178.903 177.201 1.702 RESID 36 (K): CA 58.347 58.347 57.474 0.873 RESID 36 (K): CB 32.903 32.903 32.531 0.372 RESID 36 (K): H 7.501 7.501 8.505 -1.004 RESID 37 (G): N 110.626 110.626 106.275 4.351 RESID 37 (G): C 174.865 174.865 173.532 1.333 RESID 37 (G): CA 47.466 47.466 44.458 3.008 RESID 37 (G): H 8.811 8.811 8.076 0.735 RESID 38 (E): N 116.098 116.098 119.894 -3.796 RESID 38 (E): HA 4.302 4.302 4.425 -0.123 RESID 38 (E): C 176.681 176.681 176.470 0.211 RESID 38 (E): CA 57.184 57.184 55.673 1.511 RESID 38 (E): CB 28.829 28.829 29.294 -0.465 RESID 38 (E): H 8.763 8.763 8.191 0.572 RESID 39 (L): N 119.439 119.439 122.758 -3.319 RESID 39 (L): HA 4.266 4.266 4.005 0.261 RESID 39 (L): C 176.016 176.016 176.022 -0.006 RESID 39 (L): CA 54.725 54.725 55.236 -0.511 RESID 39 (L): CB 43.602 43.602 42.890 0.712 RESID 39 (L): H 7.167 7.167 8.454 -1.287 RESID 40 (D): N 120.105 120.105 121.617 -1.512 RESID 40 (D): HA 4.728 4.728 4.799 -0.071 RESID 40 (D): C 178.198 178.198 175.047 3.151 RESID 40 (D): CA 52.190 52.190 54.076 -1.886 RESID 40 (D): CB 40.557 40.557 39.560 0.996 RESID 40 (D): H 8.596 8.596 8.313 0.283 RESID 41 (L): N 125.023 125.023 121.810 3.213 RESID 41 (L): HA 3.753 3.753 4.647 -0.894 RESID 41 (L): C 175.113 175.113 176.208 -1.095 RESID 41 (L): CA 56.667 56.667 55.189 1.478 RESID 41 (L): CB 39.849 39.849 45.011 -5.162 RESID 41 (L): H 9.029 9.029 7.464 1.565 RESID 42 (H): N 113.184 113.184 122.891 -9.707 RESID 42 (H): HA 4.524 4.524 4.669 -0.145 RESID 42 (H): C 175.855 175.855 175.720 0.135 RESID 42 (H): CA 55.916 55.916 56.039 -0.123 RESID 42 (H): CB 30.137 30.137 30.493 -0.356 RESID 42 (H): H 8.065 8.065 8.744 -0.679 RESID 43 (S): N 116.013 116.013 116.729 -0.716 RESID 43 (S): HA 4.524 4.524 4.397 0.127 RESID 43 (S): C 174.426 174.426 175.669 -1.243 RESID 43 (S): CA 58.206 58.206 60.449 -2.243 RESID 43 (S): CB 65.517 65.517 63.017 2.501 RESID 43 (S): H 7.511 7.511 8.501 -0.990 RESID 44 (K): N 123.332 123.332 121.977 1.355 RESID 44 (K): C 177.791 177.791 178.752 -0.961 RESID 44 (K): CA 59.456 59.456 59.406 0.050 RESID 44 (K): CB 30.172 30.172 32.269 -2.097 RESID 44 (K): H 8.846 8.846 8.587 0.259 RESID 45 (N): N 118.501 118.501 116.895 1.606 RESID 45 (N): HA 4.470 4.470 4.543 -0.073 RESID 45 (N): C 177.817 177.817 177.294 0.523 RESID 45 (N): CA 56.928 56.928 56.326 0.602 RESID 45 (N): CB 38.404 38.404 38.193 0.211 RESID 45 (N): H 8.545 8.545 8.342 0.203 RESID 46 (M): N 116.171 116.171 119.888 -3.717 RESID 46 (M): HA 4.471 4.471 4.168 0.303 RESID 46 (M): C 178.964 178.964 177.977 0.987 RESID 46 (M): CA 55.467 55.467 59.585 -4.118 RESID 46 (M): CB 29.707 29.707 32.978 -3.271 RESID 46 (M): H 7.379 7.379 7.626 -0.247 RESID 47 (K): N 121.054 121.054 118.661 2.393 RESID 47 (K): HA 3.884 3.884 3.914 -0.030 RESID 47 (K): C 179.310 179.310 179.068 0.242 RESID 47 (K): CA 60.339 60.339 59.526 0.813 RESID 47 (K): CB 31.750 31.750 32.035 -0.285 RESID 47 (K): H 8.450 8.450 8.520 -0.070 RESID 48 (N): N 117.137 117.137 116.841 0.296 RESID 48 (N): HA 3.881 3.881 4.508 -0.627 RESID 48 (N): C 177.733 177.733 177.101 0.632 RESID 48 (N): CA 56.540 56.540 55.825 0.715 RESID 48 (N): CB 38.333 38.333 38.402 -0.069 RESID 48 (N): H 7.896 7.896 7.613 0.283 RESID 49 (V): N 121.225 121.225 120.310 0.915 RESID 49 (V): HA 3.679 3.679 3.582 0.097 RESID 49 (V): C 176.675 176.675 177.610 -0.935 RESID 49 (V): CA 66.434 66.434 66.046 0.388 RESID 49 (V): CB 32.069 32.069 31.203 0.866 RESID 49 (V): H 7.869 7.869 7.120 0.749 RESID 50 (I): N 120.523 120.523 119.641 0.882 RESID 50 (I): HA 4.250 4.250 3.462 0.788 RESID 50 (I): C 179.831 179.831 177.864 1.967 RESID 50 (I): CA 57.940 57.940 64.467 -6.527 RESID 50 (I): CB 40.112 40.112 37.689 2.423 RESID 50 (I): H 8.093 8.093 7.857 0.236 RESID 51 (N): N 117.280 117.280 117.758 -0.478 RESID 51 (N): HA 4.019 4.019 4.516 -0.497 RESID 51 (N): C 178.496 178.496 177.430 1.066 RESID 51 (N): CA 56.612 56.612 56.371 0.241 RESID 51 (N): CB 38.355 38.355 38.078 0.277 RESID 51 (N): H 7.953 7.953 7.872 0.081 RESID 52 (N): N 118.893 118.893 119.216 -0.323 RESID 52 (N): HA 4.415 4.415 4.579 -0.164 RESID 52 (N): C 176.434 176.434 177.060 -0.626 RESID 52 (N): CA 56.770 56.770 55.748 1.022 RESID 52 (N): CB 38.353 38.353 38.029 0.325 RESID 52 (N): H 8.347 8.347 7.494 0.853 RESID 53 (A): N 122.291 122.291 122.365 -0.074 RESID 53 (A): HA 4.514 4.514 4.033 0.481 RESID 53 (A): C 180.689 180.689 179.308 1.381 RESID 53 (A): CA 54.901 54.901 55.158 -0.257 RESID 53 (A): CB 17.901 17.901 18.294 -0.393 RESID 53 (A): H 7.706 7.706 8.856 -1.150 RESID 54 (K): N 119.091 119.091 118.053 1.038 RESID 54 (K): HA 3.837 3.837 4.195 -0.358 RESID 54 (K): C 178.066 178.066 178.501 -0.435 RESID 54 (K): CA 60.306 60.306 58.871 1.435 RESID 54 (K): CB 32.088 32.088 32.352 -0.264 RESID 54 (K): H 8.375 8.375 7.639 0.736 RESID 55 (K): N 119.370 119.370 119.558 -0.188 RESID 55 (K): HA 3.873 3.873 4.236 -0.363 RESID 55 (K): C 179.819 179.819 179.109 0.710 RESID 55 (K): CA 60.286 60.286 59.515 0.771 RESID 55 (K): CB 31.990 31.990 32.294 -0.304 RESID 55 (K): H 8.259 8.259 7.587 0.672 RESID 56 (N): N 119.303 119.303 118.007 1.296 RESID 56 (N): HA 4.409 4.409 4.338 0.071 RESID 56 (N): C 178.899 178.899 177.003 1.896 RESID 56 (N): CA 55.740 55.740 55.679 0.061 RESID 56 (N): CB 37.103 37.103 38.472 -1.369 RESID 56 (N): H 8.235 8.235 8.266 -0.031 RESID 57 (L): N 123.252 123.252 121.652 1.600 RESID 57 (L): HA 4.682 4.682 4.421 0.261 RESID 57 (L): C 178.541 178.541 179.084 -0.543 RESID 57 (L): CA 58.199 58.199 58.430 -0.231 RESID 57 (L): CB 42.626 42.626 41.463 1.163 RESID 57 (L): H 8.210 8.210 7.898 0.312 RESID 58 (E): N 118.795 118.795 116.819 1.976 RESID 58 (E): HA 4.003 4.003 4.040 -0.037 RESID 58 (E): C 177.333 177.333 178.942 -1.609 RESID 58 (E): CA 61.145 61.145 59.217 1.928 RESID 58 (E): CB 30.312 30.312 28.776 1.536 RESID 58 (E): H 8.846 8.846 8.188 0.658 RESID 59 (K): N 118.325 118.325 119.741 -1.416 RESID 59 (K): HA 4.475 4.475 3.919 0.556 RESID 59 (K): C 178.428 178.428 179.287 -0.859 RESID 59 (K): CA 60.145 60.145 59.097 1.048 RESID 59 (K): CB 32.688 32.688 32.152 0.536 RESID 59 (K): H 8.373 8.373 7.441 0.932 RESID 60 (Y): N 119.345 119.345 117.569 1.776 RESID 60 (Y): HA 4.327 4.327 4.517 -0.190 RESID 60 (Y): C 178.899 178.899 178.355 0.544 RESID 60 (Y): CA 62.394 62.394 59.921 2.473 RESID 60 (Y): CB 38.294 38.294 38.242 0.052 RESID 60 (Y): H 7.532 7.532 7.317 0.215 RESID 61 (F): N 118.931 118.931 121.440 -2.509 RESID 61 (F): HA 4.328 4.328 4.887 -0.559 RESID 61 (F): C 178.450 178.450 177.291 1.159 RESID 61 (F): CA 62.394 62.394 60.855 1.539 RESID 61 (F): CB 37.923 37.923 39.541 -1.619 RESID 61 (F): H 8.607 8.607 8.113 0.494 RESID 62 (K): N 118.337 118.337 118.187 0.150 RESID 62 (K): HA 4.302 4.302 4.056 0.246 RESID 62 (K): C 178.333 178.333 177.879 0.454 RESID 62 (K): CA 59.311 59.311 58.769 0.542 RESID 62 (K): CB 32.849 32.849 32.602 0.247 RESID 62 (K): H 8.615 8.615 8.419 0.196 RESID 63 (E): N 116.360 116.360 117.501 -1.141 RESID 63 (E): HA 3.926 3.926 4.182 -0.256 RESID 63 (E): C 177.317 177.317 177.652 -0.335 RESID 63 (E): CA 58.316 58.316 58.079 0.237 RESID 63 (E): CB 29.356 29.356 31.038 -1.682 RESID 63 (E): H 7.547 7.547 7.788 -0.241 RESID 64 (H): N 113.580 113.580 118.041 -4.461 RESID 64 (H): HA 4.421 4.421 4.633 -0.212 RESID 64 (H): C 173.911 173.911 175.036 -1.125 RESID 64 (H): CA 58.082 58.082 56.209 1.873 RESID 64 (H): CB 31.835 31.835 30.659 1.176 RESID 64 (H): H 7.013 7.013 8.507 -1.494 RESID 65 (F): N 119.434 119.434 117.410 2.024 RESID 65 (F): HA 4.936 4.936 4.435 0.501 RESID 65 (F): C 175.232 175.232 174.281 0.951 RESID 65 (F): CA 57.223 57.223 59.266 -2.043 RESID 65 (F): CB 40.362 40.362 36.834 3.528 RESID 65 (F): H 8.340 8.340 8.123 0.217 RESID 66 (K): N 123.217 123.217 116.598 6.619 RESID 66 (K): HA 4.288 4.288 4.161 0.127 RESID 66 (K): C 177.685 177.685 173.617 4.068 RESID 66 (K): CA 58.798 58.798 54.580 4.218 RESID 66 (K): CB 32.473 32.473 37.061 -4.588 RESID 66 (K): H 8.590 8.590 7.259 1.331 RESID 67 (E): N 117.085 117.085 119.571 -2.486 RESID 67 (E): HA 4.361 4.361 4.463 -0.102 RESID 67 (E): C 175.770 175.770 174.849 0.921 RESID 67 (E): CA 56.364 56.364 55.945 0.419 RESID 67 (E): CB 29.103 29.103 30.980 -1.877 RESID 67 (E): H 8.969 8.969 8.229 0.740 RESID 68 (F): N 121.127 121.127 121.811 -0.684 RESID 68 (F): HA 4.272 4.272 4.501 -0.229 RESID 68 (F): C 173.621 173.621 174.633 -1.012 RESID 68 (F): CA 59.096 59.096 58.918 0.178 RESID 68 (F): CB 40.772 40.772 40.623 0.149 RESID 68 (F): H 7.752 7.752 8.393 -0.641 RESID 69 (D): N 125.720 125.720 124.194 1.526 RESID 69 (D): HA 4.603 4.603 4.494 0.109 RESID 69 (D): C 173.387 173.387 175.255 -1.868 RESID 69 (D): CA 54.881 54.881 54.941 -0.060 RESID 69 (D): CB 41.806 41.806 40.540 1.266 RESID 69 (D): H 7.767 7.767 8.134 -0.367 RESID 70 (K): N 115.004 115.004 124.628 -9.624 RESID 70 (K): HA 4.449 4.449 4.617 -0.168 RESID 70 (K): C 175.841 175.841 175.298 0.543 RESID 70 (K): CA 55.486 55.486 55.070 0.416 RESID 70 (K): CB 34.781 34.781 35.352 -0.571 RESID 70 (K): H 7.305 7.305 7.699 -0.394 RESID 71 (I): N 122.809 122.809 118.313 4.496 RESID 71 (I): HA 4.709 4.709 4.306 0.403 RESID 71 (I): C 175.120 175.120 174.420 0.700 RESID 71 (I): CA 59.252 59.252 60.567 -1.315 RESID 71 (I): CB 39.302 39.302 41.387 -2.085 RESID 71 (I): H 9.522 9.522 8.243 1.279 RESID 72 (S): N 121.741 121.741 121.395 0.346 RESID 72 (S): HA 4.920 4.920 4.831 0.089 RESID 72 (S): C 172.157 172.157 172.629 -0.472 RESID 72 (S): CA 57.730 57.730 57.236 0.494 RESID 72 (S): CB 65.634 65.634 64.603 1.031 RESID 72 (S): H 8.760 8.760 8.186 0.574 RESID 73 (Y): N 118.245 118.245 120.710 -2.465 RESID 73 (Y): HA 5.721 5.721 4.951 0.770 RESID 73 (Y): C 173.231 173.231 173.838 -0.607 RESID 73 (Y): CA 56.230 56.230 55.443 0.787 RESID 73 (Y): CB 42.383 42.383 41.099 1.284 RESID 73 (Y): H 8.275 8.275 8.195 0.080 RESID 74 (D): N 120.379 120.379 121.755 -1.376 RESID 74 (D): HA 5.055 5.055 4.938 0.117 RESID 74 (D): C 174.827 174.827 174.253 0.574 RESID 74 (D): CA 53.601 53.601 52.985 0.616 RESID 74 (D): CB 45.640 45.640 45.072 0.569 RESID 74 (D): H 9.332 9.332 8.328 1.004 RESID 75 (I): HA 4.584 4.584 4.402 0.182 RESID 75 (I): C 177.411 177.411 175.075 2.336 RESID 75 (I): CA 59.209 59.209 60.097 -0.888 RESID 75 (I): CB 40.768 40.768 39.329 1.439 RESID 75 (I): H 7.501 7.501 8.269 -0.768 RESID 76 (S): N 117.836 117.836 119.102 -1.266 RESID 76 (S): HA 5.450 5.450 4.796 0.654 RESID 76 (S): C 173.767 173.767 174.365 -0.598 RESID 76 (S): CA 57.758 57.758 57.455 0.303 RESID 76 (S): CB 64.462 64.462 64.299 0.162 RESID 76 (S): H 9.050 9.050 8.236 0.814 RESID 77 (T): N 117.435 117.435 122.000 -4.565 RESID 77 (T): HA 4.959 4.959 4.604 0.355 RESID 77 (T): C 172.636 172.636 173.995 -1.359 RESID 77 (T): CA 58.870 58.870 64.394 -5.524 RESID 77 (T): CB 69.935 69.935 68.117 1.818 RESID 77 (T): H 8.601 8.601 8.817 -0.216 RESID 78 (P): C 179.328 179.328 176.883 2.445 RESID 78 (P): CA 63.483 63.483 64.598 -1.115 RESID 78 (P): CB 32.162 32.162 31.654 0.508 RESID 79 (I): N 120.707 120.707 110.758 9.949 RESID 79 (I): HA 4.621 4.621 4.351 0.270 RESID 79 (I): C 177.212 177.212 175.999 1.213 RESID 79 (I): CA 65.921 65.921 61.018 4.903 RESID 79 (I): CB 37.468 37.468 39.209 -1.740 RESID 79 (I): H 8.227 8.227 7.501 0.726 RESID 80 (N): N 118.168 118.168 118.066 0.102 RESID 80 (N): HA 4.430 4.430 4.385 0.045 RESID 80 (N): C 178.172 178.172 173.377 4.795 RESID 80 (N): CA 56.763 56.763 54.319 2.443 RESID 80 (N): CB 38.087 38.087 37.024 1.063 RESID 80 (N): H 8.466 8.466 7.899 0.567 RESID 81 (F): N 129.059 129.059 114.866 14.193 RESID 81 (F): C 174.016 174.016 174.118 -0.102 RESID 81 (F): CA 54.819 54.819 56.432 -1.613 RESID 81 (F): CB 39.773 39.773 42.576 -2.803 RESID 81 (F): H 9.152 9.152 8.109 1.043 RESID 82 (L): N 124.640 124.640 120.744 3.896 RESID 82 (L): HA 4.993 4.993 4.731 0.262 RESID 82 (L): C 173.695 173.695 175.614 -1.919 RESID 82 (L): CA 53.750 53.750 53.816 -0.066 RESID 82 (L): CB 44.936 44.936 42.866 2.070 RESID 82 (L): H 9.147 9.147 8.520 0.627 RESID 83 (C): N 126.066 126.066 125.255 0.811 RESID 83 (C): HA 5.238 5.238 4.720 0.518 RESID 83 (C): C 173.733 173.733 173.483 0.250 RESID 83 (C): CA 56.361 56.361 57.682 -1.321 RESID 83 (C): CB 28.374 28.374 29.243 -0.869 RESID 83 (C): H 9.065 9.065 8.443 0.622 RESID 84 (I): N 126.110 126.110 130.190 -4.080 RESID 84 (I): HA 4.359 4.359 4.555 -0.196 RESID 84 (I): C 174.745 174.745 174.925 -0.180 RESID 84 (I): CA 60.519 60.519 58.673 1.846 RESID 84 (I): CB 40.358 40.358 36.656 3.702 RESID 84 (I): H 9.426 9.426 9.027 0.399 RESID 85 (F): N 126.315 126.315 129.074 -2.759 RESID 85 (F): HA 5.019 5.019 4.695 0.324 RESID 85 (F): C 175.358 175.358 174.957 0.401 RESID 85 (F): CA 57.731 57.731 56.869 0.862 RESID 85 (F): CB 38.742 38.742 38.609 0.133 RESID 85 (F): H 8.337 8.337 8.292 0.045 RESID 86 (I): N 126.561 126.561 128.079 -1.518 RESID 86 (I): HA 4.903 4.903 4.551 0.352 RESID 86 (I): C 173.967 173.967 173.477 0.490 RESID 86 (I): CA 55.386 55.386 56.959 -1.573 RESID 86 (I): CB 38.811 38.811 39.674 -0.863 RESID 86 (I): H 9.161 9.161 7.776 1.385 RESID 87 (P): HA 5.022 5.022 4.652 0.370 RESID 87 (P): C 177.938 177.938 175.524 2.414 RESID 87 (P): CA 62.508 62.508 62.491 0.017 RESID 87 (P): CB 32.534 32.534 31.609 0.925 RESID 88 (T): N 113.282 113.282 117.103 -3.821 RESID 88 (T): HA 4.486 4.486 4.634 -0.148 RESID 88 (T): C 176.082 176.082 173.407 2.675 RESID 88 (T): CA 60.306 60.306 60.138 0.168 RESID 88 (T): CB 66.727 66.727 71.420 -4.693 RESID 88 (T): H 8.003 8.003 8.345 -0.342 RESID 89 (L): N 122.317 122.317 125.427 -3.110 RESID 89 (L): HA 4.009 4.009 4.635 -0.626 RESID 89 (L): C 175.776 175.776 176.665 -0.889 RESID 89 (L): CA 53.969 53.969 54.261 -0.291 RESID 89 (L): CB 41.996 41.996 41.829 0.167 RESID 89 (L): H 7.822 7.822 8.582 -0.760 RESID 90 (F): N 114.801 114.801 119.119 -4.318 RESID 90 (F): HA 5.560 5.560 3.888 1.672 RESID 90 (F): C 175.869 175.869 173.770 2.099 RESID 90 (F): CA 55.096 55.096 59.212 -4.115 RESID 90 (F): CB 40.107 40.107 38.390 1.717 RESID 90 (F): H 7.110 7.110 7.596 -0.486 RESID 91 (D): N 127.244 127.244 123.301 3.943 RESID 91 (D): HA 4.557 4.557 3.925 0.632 RESID 91 (D): C 175.684 175.684 176.376 -0.692 RESID 91 (D): CA 52.969 52.969 54.589 -1.620 RESID 91 (D): CB 42.216 42.216 41.053 1.163 RESID 91 (D): H 9.852 9.852 8.223 1.629 RESID 92 (M): N 113.730 113.730 118.573 -4.843 RESID 92 (M): HA 4.278 4.278 4.063 0.215 RESID 92 (M): C 177.571 177.571 177.362 0.209 RESID 92 (M): CA 58.815 58.815 57.797 1.018 RESID 92 (M): CB 32.010 32.010 32.231 -0.221 RESID 92 (M): H 8.574 8.574 7.986 0.588 RESID 93 (N): N 115.175 115.175 116.190 -1.015 RESID 93 (N): HA 4.749 4.749 4.225 0.524 RESID 93 (N): C 176.300 176.300 175.392 0.908 RESID 93 (N): CA 55.193 55.193 54.183 1.010 RESID 93 (N): CB 39.426 39.426 37.893 1.533 RESID 93 (N): H 8.576 8.576 8.112 0.464 RESID 94 (N): N 119.005 119.005 115.323 3.682 RESID 94 (N): HA 5.191 5.191 4.280 0.911 RESID 94 (N): C 177.230 177.230 174.271 2.959 RESID 94 (N): CA 52.631 52.631 54.591 -1.960 RESID 94 (N): CB 38.093 38.093 37.316 0.777 RESID 94 (N): H 8.049 8.049 8.224 -0.175 RESID 95 (M): N 117.771 117.771 115.640 2.131 RESID 95 (M): HA 4.048 4.048 4.557 -0.509 RESID 95 (M): C 178.005 178.005 174.723 3.282 RESID 95 (M): CA 58.275 58.275 57.135 1.141 RESID 95 (M): CB 32.327 32.327 35.294 -2.967 RESID 95 (M): H 7.489 7.489 9.143 -1.654 RESID 96 (D): N 115.629 115.629 116.074 -0.445 RESID 96 (D): HA 4.603 4.603 4.784 -0.181 RESID 96 (D): C 175.593 175.593 174.678 0.915 RESID 96 (D): CA 54.940 54.940 54.033 0.907 RESID 96 (D): CB 39.445 39.445 42.174 -2.729 RESID 96 (D): H 7.777 7.777 7.981 -0.204 RESID 97 (L): N 116.343 116.343 112.152 4.191 RESID 97 (L): HA 4.617 4.617 4.604 0.013 RESID 97 (L): C 174.835 174.835 177.087 -2.252 RESID 97 (L): CA 54.433 54.433 55.862 -1.429 RESID 97 (L): CB 39.082 39.082 41.673 -2.591 RESID 97 (L): H 8.027 8.027 8.079 -0.052 RESID 98 (L): N 118.769 118.769 122.742 -3.973 RESID 98 (L): HA 3.364 3.364 4.183 -0.819 RESID 98 (L): C 177.586 177.586 178.879 -1.293 RESID 98 (L): CA 57.219 57.219 56.367 0.852 RESID 98 (L): CB 39.100 39.100 40.513 -1.413 RESID 98 (L): H 7.798 7.798 8.070 -0.272 RESID 99 (K): N 117.567 117.567 119.615 -2.048 RESID 99 (K): HA 3.416 3.416 3.897 -0.481 RESID 99 (K): C 177.639 177.639 178.939 -1.300 RESID 99 (K): CA 60.833 60.833 59.626 1.207 RESID 99 (K): CB 32.044 32.044 32.136 -0.092 RESID 99 (K): H 7.603 7.603 8.300 -0.697 RESID 100 (Q): N 114.564 114.564 118.202 -3.638 RESID 100 (Q): HA 3.812 3.812 4.194 -0.382 RESID 100 (Q): C 178.165 178.165 177.782 0.383 RESID 100 (Q): CA 58.784 58.784 58.272 0.512 RESID 100 (Q): CB 27.483 27.483 28.574 -1.091 RESID 100 (Q): H 7.625 7.625 7.725 -0.100 RESID 101 (A): N 121.499 121.499 122.633 -1.134 RESID 101 (A): HA 3.288 3.288 4.228 -0.940 RESID 101 (A): C 178.865 178.865 179.714 -0.849 RESID 101 (A): CA 54.964 54.964 54.982 -0.018 RESID 101 (A): CB 17.861 17.861 18.457 -0.596 RESID 101 (A): H 7.355 7.355 7.572 -0.217 RESID 102 (L): N 115.061 115.061 116.137 -1.076 RESID 102 (L): HA 4.766 4.766 4.318 0.448 RESID 102 (L): C 179.324 179.324 178.530 0.794 RESID 102 (L): CA 57.496 57.496 57.953 -0.457 RESID 102 (L): CB 41.728 41.728 41.633 0.095 RESID 102 (L): H 7.941 7.941 8.804 -0.863 RESID 103 (L): N 115.920 115.920 120.213 -4.293 RESID 103 (L): HA 4.837 4.837 4.137 0.700 RESID 103 (L): C 178.500 178.500 179.448 -0.948 RESID 103 (L): CA 54.889 54.889 57.861 -2.971 RESID 103 (L): CB 43.766 43.766 41.954 1.812 RESID 103 (L): H 8.266 8.266 7.377 0.889 RESID 105 (L): HA 4.635 4.635 4.349 0.285 RESID 105 (L): C 175.743 175.743 178.784 -3.041 RESID 105 (L): CA 58.097 58.097 58.029 0.068 RESID 105 (L): CB 38.778 38.778 40.652 -1.874 RESID 106 (H): N 122.167 122.167 118.917 3.250 RESID 106 (H): HA 4.266 4.266 4.293 -0.027 RESID 106 (H): CA 57.114 57.114 60.913 -3.799 RESID 106 (H): CB 30.125 30.125 29.623 0.502 RESID 106 (H): H 8.252 8.252 7.882 0.370 RESID 107 (N): C 179.694 179.694 176.771 2.923 RESID 107 (N): CA 58.331 58.331 56.509 1.822 RESID 107 (N): CB 41.997 41.997 38.367 3.630 RESID 108 (D): N 122.462 122.462 119.308 3.154 RESID 108 (D): C 179.328 179.328 178.132 1.196 RESID 108 (D): CA 57.689 57.689 56.644 1.045 RESID 108 (D): CB 42.040 42.040 40.806 1.234 RESID 108 (D): H 8.174 8.174 7.704 0.470 RESID 109 (L): N 115.664 115.664 120.731 -5.067 RESID 109 (L): HA 4.852 4.852 4.259 0.593 RESID 109 (L): C 178.510 178.510 178.979 -0.469 RESID 109 (L): CA 55.154 55.154 57.324 -2.170 RESID 109 (L): CB 44.148 44.148 42.552 1.596 RESID 109 (L): H 8.380 8.380 7.608 0.772 RESID 110 (H): N 118.905 118.905 117.879 1.026 RESID 110 (H): HA 3.910 3.910 4.298 -0.388 RESID 110 (H): C 176.152 176.152 176.775 -0.623 RESID 110 (H): CA 61.012 61.012 58.586 2.426 RESID 110 (H): CB 28.112 28.112 30.081 -1.969 RESID 110 (H): H 8.518 8.518 8.592 -0.074 RESID 111 (E): N 117.923 117.923 117.265 0.658 RESID 111 (E): HA 3.731 3.731 4.140 -0.409 RESID 111 (E): C 176.596 176.596 177.044 -0.448 RESID 111 (E): CA 58.394 58.394 58.938 -0.544 RESID 111 (E): CB 29.044 29.044 29.767 -0.723 RESID 111 (E): H 8.018 8.018 7.913 0.105 RESID 112 (Y): N 114.607 114.607 116.991 -2.384 RESID 112 (Y): HA 4.437 4.437 4.465 -0.028 RESID 112 (Y): C 174.448 174.448 174.902 -0.454 RESID 112 (Y): CA 57.772 57.772 59.022 -1.250 RESID 112 (Y): CB 39.987 39.987 39.557 0.430 RESID 112 (Y): H 7.905 7.905 7.659 0.246 RESID 113 (V): N 118.003 118.003 119.766 -1.763 RESID 113 (V): HA 4.106 4.106 3.830 0.276 RESID 113 (V): C 175.134 175.134 174.978 0.156 RESID 113 (V): CA 62.687 62.687 63.705 -1.018 RESID 113 (V): CB 34.228 34.228 31.174 3.054 RESID 113 (V): H 6.976 6.976 8.291 -1.315 N HA C CA CB H RESID 28 (K): -7.202 0.928 0.518 0.048 1.784 -0.386 RESID 29 (Q): -0.947 0.251 0.633 1.406 -0.427 1.313 RESID 30 (E): 1.612 -0.927 -1.613 1.367 -0.558 0.766 RESID 31 (L): 4.716 -0.471 -4.406 -0.593 -1.686 0.451 RESID 32 (I): 0.606 0.267 0.449 -0.985 -2.726 0.410 RESID 33 (L): ----- -0.808 4.871 4.421 -4.415 ----- RESID 34 (V): 5.244 -0.823 3.691 4.342 3.417 -0.858 RESID 35 (L): -6.947 -0.139 -1.089 2.067 0.013 -0.894 RESID 36 (K): -5.142 ----- 1.702 0.873 0.372 -1.004 RESID 37 (G): 4.351 ----- 1.333 3.008 ----- 0.735 RESID 38 (E): -3.796 -0.123 0.211 1.511 -0.465 0.572 RESID 39 (L): -3.319 0.261 -0.006 -0.511 0.712 -1.287 RESID 40 (D): -1.512 -0.071 3.151 -1.886 0.996 0.283 RESID 41 (L): 3.213 -0.894 -1.095 1.478 -5.162 1.565 RESID 42 (H): -9.707 -0.145 0.135 -0.123 -0.356 -0.679 RESID 43 (S): -0.716 0.127 -1.243 -2.243 2.501 -0.990 RESID 44 (K): 1.355 ----- -0.961 0.050 -2.097 0.259 RESID 45 (N): 1.606 -0.073 0.523 0.602 0.211 0.203 RESID 46 (M): -3.717 0.303 0.987 -4.118 -3.271 -0.247 RESID 47 (K): 2.393 -0.030 0.242 0.813 -0.285 -0.070 RESID 48 (N): 0.296 -0.627 0.632 0.715 -0.069 0.283 RESID 49 (V): 0.915 0.097 -0.935 0.388 0.866 0.749 RESID 50 (I): 0.882 0.788 1.967 -6.527 2.423 0.236 RESID 51 (N): -0.478 -0.497 1.066 0.241 0.277 0.081 RESID 52 (N): -0.323 -0.164 -0.626 1.022 0.325 0.853 RESID 53 (A): -0.074 0.481 1.381 -0.257 -0.393 -1.150 RESID 54 (K): 1.038 -0.358 -0.435 1.435 -0.264 0.736 RESID 55 (K): -0.188 -0.363 0.710 0.771 -0.304 0.672 RESID 56 (N): 1.296 0.071 1.896 0.061 -1.369 -0.031 RESID 57 (L): 1.600 0.261 -0.543 -0.231 1.163 0.312 RESID 58 (E): 1.976 -0.037 -1.609 1.928 1.536 0.658 RESID 59 (K): -1.416 0.556 -0.859 1.048 0.536 0.932 RESID 60 (Y): 1.776 -0.190 0.544 2.473 0.052 0.215 RESID 61 (F): -2.509 -0.559 1.159 1.539 -1.619 0.494 RESID 62 (K): 0.150 0.246 0.454 0.542 0.247 0.196 RESID 63 (E): -1.141 -0.256 -0.335 0.237 -1.682 -0.241 RESID 64 (H): -4.461 -0.212 -1.125 1.873 1.176 -1.494 RESID 65 (F): 2.024 0.501 0.951 -2.043 3.528 0.217 RESID 66 (K): 6.619 0.127 4.068 4.218 -4.588 1.331 RESID 67 (E): -2.486 -0.102 0.921 0.419 -1.877 0.740 RESID 68 (F): -0.684 -0.229 -1.012 0.178 0.149 -0.641 RESID 69 (D): 1.526 0.109 -1.868 -0.060 1.266 -0.367 RESID 70 (K): -9.624 -0.168 0.543 0.416 -0.571 -0.394 RESID 71 (I): 4.496 0.403 0.700 -1.315 -2.085 1.279 RESID 72 (S): 0.346 0.089 -0.472 0.494 1.031 0.574 RESID 73 (Y): -2.465 0.770 -0.607 0.787 1.284 0.080 RESID 74 (D): -1.376 0.117 0.574 0.616 0.569 1.004 RESID 75 (I): ----- 0.182 2.336 -0.888 1.439 -0.768 RESID 76 (S): -1.266 0.654 -0.598 0.303 0.162 0.814 RESID 77 (T): -4.565 0.355 -1.359 -5.524 1.818 -0.216 RESID 78 (P): ----- ----- 2.445 -1.115 0.508 ----- RESID 79 (I): 9.949 0.270 1.213 4.903 -1.740 0.726 RESID 80 (N): 0.102 0.045 4.795 2.443 1.063 0.567 RESID 81 (F): 14.193 ----- -0.102 -1.613 -2.803 1.043 RESID 82 (L): 3.896 0.262 -1.919 -0.066 2.070 0.627 RESID 83 (C): 0.811 0.518 0.250 -1.321 -0.869 0.622 RESID 84 (I): -4.080 -0.196 -0.180 1.846 3.702 0.399 RESID 85 (F): -2.759 0.324 0.401 0.862 0.133 0.045 RESID 86 (I): -1.518 0.352 0.490 -1.573 -0.863 1.385 RESID 87 (P): ----- 0.370 2.414 0.017 0.925 ----- RESID 88 (T): -3.821 -0.148 2.675 0.168 -4.693 -0.342 RESID 89 (L): -3.110 -0.626 -0.889 -0.291 0.167 -0.760 RESID 90 (F): -4.318 1.672 2.099 -4.115 1.717 -0.486 RESID 91 (D): 3.943 0.632 -0.692 -1.620 1.163 1.629 RESID 92 (M): -4.843 0.215 0.209 1.018 -0.221 0.588 RESID 93 (N): -1.015 0.524 0.908 1.010 1.533 0.464 RESID 94 (N): 3.682 0.911 2.959 -1.960 0.777 -0.175 RESID 95 (M): 2.131 -0.509 3.282 1.141 -2.967 -1.654 RESID 96 (D): -0.445 -0.181 0.915 0.907 -2.729 -0.204 RESID 97 (L): 4.191 0.013 -2.252 -1.429 -2.591 -0.052 RESID 98 (L): -3.973 -0.819 -1.293 0.852 -1.413 -0.272 RESID 99 (K): -2.048 -0.481 -1.300 1.207 -0.092 -0.697 RESID 100 (Q): -3.638 -0.382 0.383 0.512 -1.091 -0.100 RESID 101 (A): -1.134 -0.940 -0.849 -0.018 -0.596 -0.217 RESID 102 (L): -1.076 0.448 0.794 -0.457 0.095 -0.863 RESID 103 (L): -4.293 0.700 -0.948 -2.971 1.812 0.889 RESID 105 (L): ----- 0.285 -3.041 0.068 -1.874 ----- RESID 106 (H): 3.250 -0.027 ----- -3.799 0.502 0.370 RESID 107 (N): ----- ----- 2.923 1.822 3.630 ----- RESID 108 (D): 3.154 ----- 1.196 1.045 1.234 0.470 RESID 109 (L): -5.067 0.593 -0.469 -2.170 1.596 0.772 RESID 110 (H): 1.026 -0.388 -0.623 2.426 -1.969 -0.074 RESID 111 (E): 0.658 -0.409 -0.448 -0.544 -0.723 0.105 RESID 112 (Y): -2.384 -0.028 -0.454 -1.250 0.430 0.246 RESID 113 (V): -1.763 0.276 0.156 -1.018 3.054 -1.315 DATA CS_STAT_INFO N RMS: 3.852 ppm Count: 79 Average Difference: 0.333 +/- 3.862 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 79 Average Difference: -0.041 +/- 0.482 ppm DATA CS_STAT_INFO C RMS: 1.688 ppm Count: 85 Average Difference: -0.382 +/- 1.654 ppm DATA CS_STAT_INFO CA RMS: 1.947 ppm Count: 86 Average Difference: -0.127 +/- 1.954 ppm DATA CS_STAT_INFO CB RMS: 1.863 ppm Count: 85 Average Difference: 0.074 +/- 1.873 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 80 Average Difference: -0.138 +/- 0.732 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.890 -0.551 RESID 27 (S): C 175.743 175.743 172.750 2.993 RESID 27 (S): CA 60.497 60.497 57.530 2.967 RESID 27 (S): CB 63.659 63.659 65.073 -1.414 RESID 28 (K): N 118.099 118.099 123.182 -5.083 RESID 28 (K): HA 5.218 5.218 4.761 0.457 RESID 28 (K): C 175.699 175.699 175.264 0.435 RESID 28 (K): CA 55.545 55.545 55.739 -0.194 RESID 28 (K): CB 35.913 35.913 34.884 1.029 RESID 28 (K): H 7.785 7.785 8.447 -0.662 RESID 29 (Q): N 122.481 122.481 124.193 -1.712 RESID 29 (Q): HA 4.738 4.738 4.665 0.073 RESID 29 (Q): C 174.277 174.277 174.207 0.070 RESID 29 (Q): CA 55.525 55.525 55.064 0.461 RESID 29 (Q): CB 32.870 32.870 33.208 -0.338 RESID 29 (Q): H 9.283 9.283 8.528 0.755 RESID 30 (E): N 122.881 122.881 122.047 0.834 RESID 30 (E): HA 4.276 4.276 4.933 -0.657 RESID 30 (E): C 173.313 173.313 174.923 -1.610 RESID 30 (E): CA 55.954 55.954 54.892 1.062 RESID 30 (E): CB 31.054 31.054 31.234 -0.180 RESID 30 (E): H 9.188 9.188 8.559 0.629 RESID 31 (L): N 130.328 130.328 126.491 3.837 RESID 31 (L): HA 4.293 4.293 4.480 -0.187 RESID 31 (L): C 171.909 171.909 175.933 -4.024 RESID 31 (L): CA 53.281 53.281 54.196 -0.915 RESID 31 (L): CB 42.450 42.450 43.049 -0.599 RESID 31 (L): H 9.016 9.016 8.656 0.360 RESID 32 (I): N 120.632 120.632 123.980 -3.348 RESID 32 (I): HA 5.528 5.528 4.046 1.482 RESID 32 (I): C 175.735 175.735 175.729 0.006 RESID 32 (I): CA 59.224 59.224 60.995 -1.771 RESID 32 (I): CB 36.625 36.625 37.630 -1.004 RESID 32 (I): H 8.738 8.738 8.318 0.420 RESID 33 (L): HA 3.997 3.997 4.706 -0.709 RESID 33 (L): C 180.030 180.030 175.811 4.219 RESID 33 (L): CA 58.333 58.333 54.125 4.208 RESID 33 (L): CB 41.433 41.433 44.315 -2.882 RESID 34 (V): N 124.025 124.025 116.712 7.313 RESID 34 (V): HA 3.617 3.617 3.751 -0.134 RESID 34 (V): C 178.222 178.222 175.114 3.108 RESID 34 (V): CA 66.122 66.122 63.110 3.012 RESID 34 (V): CB 37.942 37.942 31.886 6.056 RESID 34 (V): H 7.751 7.751 8.601 -0.850 RESID 35 (L): N 120.009 120.009 127.812 -7.803 RESID 35 (L): HA 4.276 4.276 4.793 -0.517 RESID 35 (L): C 175.855 175.855 176.544 -0.689 RESID 35 (L): CA 57.375 57.375 56.461 0.914 RESID 35 (L): CB 43.089 43.089 42.989 0.100 RESID 35 (L): H 7.532 7.532 8.347 -0.815 RESID 36 (K): N 115.805 115.805 119.897 -4.092 RESID 36 (K): C 178.903 178.903 175.689 3.214 RESID 36 (K): CA 58.347 58.347 55.829 2.518 RESID 36 (K): CB 32.903 32.903 33.125 -0.222 RESID 36 (K): H 7.501 7.501 7.783 -0.282 RESID 37 (G): N 110.626 110.626 111.187 -0.561 RESID 37 (G): C 174.865 174.865 172.650 2.215 RESID 37 (G): CA 47.466 47.466 44.439 3.027 RESID 37 (G): H 8.811 8.811 8.435 0.376 RESID 38 (E): N 116.098 116.098 118.482 -2.384 RESID 38 (E): HA 4.302 4.302 4.357 -0.055 RESID 38 (E): C 176.681 176.681 176.311 0.370 RESID 38 (E): CA 57.184 57.184 56.336 0.848 RESID 38 (E): CB 28.829 28.829 32.074 -3.245 RESID 38 (E): H 8.763 8.763 8.317 0.446 RESID 39 (L): N 119.439 119.439 118.818 0.621 RESID 39 (L): HA 4.266 4.266 3.873 0.393 RESID 39 (L): C 176.016 176.016 176.807 -0.791 RESID 39 (L): CA 54.725 54.725 57.050 -2.325 RESID 39 (L): CB 43.602 43.602 41.006 2.596 RESID 39 (L): H 7.167 7.167 8.571 -1.404 RESID 40 (D): N 120.105 120.105 117.993 2.112 RESID 40 (D): HA 4.728 4.728 4.831 -0.103 RESID 40 (D): C 178.198 178.198 176.696 1.502 RESID 40 (D): CA 52.190 52.190 54.494 -2.304 RESID 40 (D): CB 40.557 40.557 42.331 -1.774 RESID 40 (D): H 8.596 8.596 8.326 0.270 RESID 41 (L): N 125.023 125.023 118.620 6.403 RESID 41 (L): HA 3.753 3.753 3.962 -0.209 RESID 41 (L): C 175.113 175.113 175.001 0.112 RESID 41 (L): CA 56.667 56.667 55.703 0.964 RESID 41 (L): CB 39.849 39.849 42.126 -2.277 RESID 41 (L): H 9.029 9.029 8.172 0.857 RESID 42 (H): N 113.184 113.184 115.538 -2.354 RESID 42 (H): HA 4.524 4.524 4.714 -0.190 RESID 42 (H): C 175.855 175.855 173.651 2.204 RESID 42 (H): CA 55.916 55.916 55.187 0.729 RESID 42 (H): CB 30.137 30.137 30.550 -0.413 RESID 42 (H): H 8.065 8.065 8.097 -0.032 RESID 43 (S): N 116.013 116.013 118.431 -2.418 RESID 43 (S): HA 4.524 4.524 4.672 -0.148 RESID 43 (S): C 174.426 174.426 175.304 -0.878 RESID 43 (S): CA 58.206 58.206 58.577 -0.371 RESID 43 (S): CB 65.517 65.517 63.692 1.825 RESID 43 (S): H 7.511 7.511 8.726 -1.215 RESID 44 (K): N 123.332 123.332 122.778 0.554 RESID 44 (K): C 177.791 177.791 177.352 0.439 RESID 44 (K): CA 59.456 59.456 57.109 2.347 RESID 44 (K): CB 30.172 30.172 32.302 -2.130 RESID 44 (K): H 8.846 8.846 8.439 0.407 RESID 45 (N): N 118.501 118.501 118.279 0.222 RESID 45 (N): HA 4.470 4.470 4.428 0.042 RESID 45 (N): C 177.817 177.817 177.081 0.736 RESID 45 (N): CA 56.928 56.928 56.747 0.181 RESID 45 (N): CB 38.404 38.404 38.642 -0.238 RESID 45 (N): H 8.545 8.545 8.571 -0.026 RESID 46 (M): N 116.171 116.171 116.684 -0.513 RESID 46 (M): HA 4.471 4.471 4.424 0.047 RESID 46 (M): C 178.964 178.964 178.021 0.943 RESID 46 (M): CA 55.467 55.467 59.000 -3.533 RESID 46 (M): CB 29.707 29.707 32.535 -2.828 RESID 46 (M): H 7.379 7.379 7.813 -0.434 RESID 47 (K): N 121.054 121.054 119.725 1.329 RESID 47 (K): HA 3.884 3.884 4.097 -0.213 RESID 47 (K): C 179.310 179.310 178.787 0.523 RESID 47 (K): CA 60.339 60.339 59.249 1.090 RESID 47 (K): CB 31.750 31.750 32.105 -0.355 RESID 47 (K): H 8.450 8.450 7.949 0.501 RESID 48 (N): N 117.137 117.137 118.232 -1.095 RESID 48 (N): HA 3.881 3.881 4.510 -0.629 RESID 48 (N): C 177.733 177.733 177.328 0.405 RESID 48 (N): CA 56.540 56.540 56.764 -0.224 RESID 48 (N): CB 38.333 38.333 38.937 -0.604 RESID 48 (N): H 7.896 7.896 7.723 0.173 RESID 49 (V): N 121.225 121.225 120.529 0.696 RESID 49 (V): HA 3.679 3.679 3.611 0.068 RESID 49 (V): C 176.675 176.675 177.214 -0.539 RESID 49 (V): CA 66.434 66.434 66.776 -0.342 RESID 49 (V): CB 32.069 32.069 31.696 0.373 RESID 49 (V): H 7.869 7.869 7.674 0.195 RESID 50 (I): N 120.523 120.523 119.224 1.299 RESID 50 (I): HA 4.250 4.250 3.260 0.990 RESID 50 (I): C 179.831 179.831 176.948 2.883 RESID 50 (I): CA 57.940 57.940 64.578 -6.638 RESID 50 (I): CB 40.112 40.112 37.719 2.393 RESID 50 (I): H 8.093 8.093 7.621 0.472 RESID 51 (N): N 117.280 117.280 118.333 -1.053 RESID 51 (N): HA 4.019 4.019 4.455 -0.436 RESID 51 (N): C 178.496 178.496 177.353 1.143 RESID 51 (N): CA 56.612 56.612 56.711 -0.099 RESID 51 (N): CB 38.355 38.355 38.588 -0.233 RESID 51 (N): H 7.953 7.953 7.591 0.362 RESID 52 (N): N 118.893 118.893 119.600 -0.707 RESID 52 (N): HA 4.415 4.415 4.486 -0.071 RESID 52 (N): C 176.434 176.434 177.276 -0.842 RESID 52 (N): CA 56.770 56.770 56.456 0.314 RESID 52 (N): CB 38.353 38.353 38.394 -0.041 RESID 52 (N): H 8.347 8.347 8.068 0.279 RESID 53 (A): N 122.291 122.291 121.689 0.602 RESID 53 (A): HA 4.514 4.514 4.051 0.463 RESID 53 (A): C 180.689 180.689 179.077 1.612 RESID 53 (A): CA 54.901 54.901 55.088 -0.187 RESID 53 (A): CB 17.901 17.901 18.580 -0.679 RESID 53 (A): H 7.706 7.706 8.568 -0.862 RESID 54 (K): N 119.091 119.091 118.114 0.977 RESID 54 (K): HA 3.837 3.837 4.070 -0.233 RESID 54 (K): C 178.066 178.066 178.621 -0.555 RESID 54 (K): CA 60.306 60.306 59.135 1.171 RESID 54 (K): CB 32.088 32.088 31.959 0.129 RESID 54 (K): H 8.375 8.375 7.369 1.006 RESID 55 (K): N 119.370 119.370 119.359 0.011 RESID 55 (K): HA 3.873 3.873 3.977 -0.104 RESID 55 (K): C 179.819 179.819 178.973 0.846 RESID 55 (K): CA 60.286 60.286 59.477 0.809 RESID 55 (K): CB 31.990 31.990 32.177 -0.187 RESID 55 (K): H 8.259 8.259 7.733 0.526 RESID 56 (N): N 119.303 119.303 118.167 1.136 RESID 56 (N): HA 4.409 4.409 4.265 0.144 RESID 56 (N): C 178.899 178.899 177.468 1.431 RESID 56 (N): CA 55.740 55.740 55.680 0.060 RESID 56 (N): CB 37.103 37.103 38.180 -1.077 RESID 56 (N): H 8.235 8.235 7.742 0.493 RESID 57 (L): N 123.252 123.252 121.518 1.734 RESID 57 (L): HA 4.682 4.682 4.278 0.404 RESID 57 (L): C 178.541 178.541 179.262 -0.721 RESID 57 (L): CA 58.199 58.199 58.740 -0.541 RESID 57 (L): CB 42.626 42.626 41.980 0.646 RESID 57 (L): H 8.210 8.210 7.797 0.413 RESID 58 (E): N 118.795 118.795 117.742 1.053 RESID 58 (E): HA 4.003 4.003 3.964 0.039 RESID 58 (E): C 177.333 177.333 178.924 -1.591 RESID 58 (E): CA 61.145 61.145 59.560 1.585 RESID 58 (E): CB 30.312 30.312 29.161 1.151 RESID 58 (E): H 8.846 8.846 7.985 0.861 RESID 59 (K): N 118.325 118.325 119.715 -1.390 RESID 59 (K): HA 4.475 4.475 3.944 0.531 RESID 59 (K): C 178.428 178.428 179.234 -0.806 RESID 59 (K): CA 60.145 60.145 59.405 0.740 RESID 59 (K): CB 32.688 32.688 32.180 0.508 RESID 59 (K): H 8.373 8.373 7.569 0.804 RESID 60 (Y): N 119.345 119.345 117.307 2.038 RESID 60 (Y): HA 4.327 4.327 4.576 -0.249 RESID 60 (Y): C 178.899 178.899 178.353 0.546 RESID 60 (Y): CA 62.394 62.394 59.833 2.562 RESID 60 (Y): CB 38.294 38.294 38.345 -0.051 RESID 60 (Y): H 7.532 7.532 7.428 0.104 RESID 61 (F): N 118.931 118.931 120.224 -1.293 RESID 61 (F): HA 4.328 4.328 4.200 0.128 RESID 61 (F): C 178.450 178.450 177.778 0.672 RESID 61 (F): CA 62.394 62.394 61.183 1.211 RESID 61 (F): CB 37.923 37.923 39.350 -1.427 RESID 61 (F): H 8.607 8.607 8.126 0.481 RESID 62 (K): N 118.337 118.337 119.598 -1.261 RESID 62 (K): HA 4.302 4.302 4.394 -0.092 RESID 62 (K): C 178.333 178.333 177.737 0.596 RESID 62 (K): CA 59.311 59.311 58.881 0.430 RESID 62 (K): CB 32.849 32.849 32.670 0.179 RESID 62 (K): H 8.615 8.615 8.572 0.043 RESID 63 (E): N 116.360 116.360 117.186 -0.826 RESID 63 (E): HA 3.926 3.926 4.257 -0.331 RESID 63 (E): C 177.317 177.317 177.585 -0.268 RESID 63 (E): CA 58.316 58.316 58.020 0.296 RESID 63 (E): CB 29.356 29.356 31.351 -1.995 RESID 63 (E): H 7.547 7.547 7.885 -0.338 RESID 64 (H): N 113.580 113.580 114.456 -0.876 RESID 64 (H): HA 4.421 4.421 4.791 -0.370 RESID 64 (H): C 173.911 173.911 174.906 -0.995 RESID 64 (H): CA 58.082 58.082 55.403 2.679 RESID 64 (H): CB 31.835 31.835 31.589 0.246 RESID 64 (H): H 7.013 7.013 8.219 -1.206 RESID 65 (F): N 119.434 119.434 119.373 0.061 RESID 65 (F): HA 4.936 4.936 3.742 1.194 RESID 65 (F): C 175.232 175.232 174.262 0.970 RESID 65 (F): CA 57.223 57.223 59.376 -2.153 RESID 65 (F): CB 40.362 40.362 38.460 1.902 RESID 65 (F): H 8.340 8.340 7.881 0.459 RESID 66 (K): N 123.217 123.217 119.886 3.331 RESID 66 (K): HA 4.288 4.288 3.490 0.798 RESID 66 (K): C 177.685 177.685 174.885 2.800 RESID 66 (K): CA 58.798 58.798 56.535 2.264 RESID 66 (K): CB 32.473 32.473 32.275 0.198 RESID 66 (K): H 8.590 8.590 6.244 2.346 RESID 67 (E): N 117.085 117.085 122.096 -5.011 RESID 67 (E): HA 4.361 4.361 4.222 0.139 RESID 67 (E): C 175.770 175.770 175.136 0.634 RESID 67 (E): CA 56.364 56.364 56.945 -0.581 RESID 67 (E): CB 29.103 29.103 30.273 -1.170 RESID 67 (E): H 8.969 8.969 8.289 0.680 RESID 68 (F): N 121.127 121.127 116.337 4.790 RESID 68 (F): HA 4.272 4.272 4.497 -0.225 RESID 68 (F): C 173.621 173.621 174.777 -1.156 RESID 68 (F): CA 59.096 59.096 58.553 0.542 RESID 68 (F): CB 40.772 40.772 39.723 1.049 RESID 68 (F): H 7.752 7.752 8.086 -0.334 RESID 69 (D): N 125.720 125.720 119.873 5.847 RESID 69 (D): HA 4.603 4.603 4.756 -0.153 RESID 69 (D): C 173.387 173.387 175.569 -2.182 RESID 69 (D): CA 54.881 54.881 52.891 1.990 RESID 69 (D): CB 41.806 41.806 41.412 0.394 RESID 69 (D): H 7.767 7.767 7.713 0.054 RESID 70 (K): N 115.004 115.004 120.706 -5.702 RESID 70 (K): HA 4.449 4.449 4.610 -0.161 RESID 70 (K): C 175.841 175.841 175.139 0.702 RESID 70 (K): CA 55.486 55.486 55.112 0.374 RESID 70 (K): CB 34.781 34.781 35.523 -0.742 RESID 70 (K): H 7.305 7.305 8.008 -0.703 RESID 71 (I): N 122.809 122.809 121.209 1.600 RESID 71 (I): HA 4.709 4.709 4.335 0.374 RESID 71 (I): C 175.120 175.120 174.183 0.937 RESID 71 (I): CA 59.252 59.252 60.254 -1.002 RESID 71 (I): CB 39.302 39.302 40.764 -1.462 RESID 71 (I): H 9.522 9.522 8.452 1.070 RESID 72 (S): N 121.741 121.741 126.398 -4.657 RESID 72 (S): HA 4.920 4.920 5.000 -0.080 RESID 72 (S): C 172.157 172.157 173.081 -0.924 RESID 72 (S): CA 57.730 57.730 57.504 0.226 RESID 72 (S): CB 65.634 65.634 64.147 1.487 RESID 72 (S): H 8.760 8.760 8.701 0.059 RESID 73 (Y): N 118.245 118.245 120.696 -2.451 RESID 73 (Y): HA 5.721 5.721 4.960 0.761 RESID 73 (Y): C 173.231 173.231 174.071 -0.840 RESID 73 (Y): CA 56.230 56.230 55.763 0.467 RESID 73 (Y): CB 42.383 42.383 41.248 1.135 RESID 73 (Y): H 8.275 8.275 8.541 -0.266 RESID 74 (D): N 120.379 120.379 121.018 -0.639 RESID 74 (D): HA 5.055 5.055 4.749 0.306 RESID 74 (D): C 174.827 174.827 173.781 1.046 RESID 74 (D): CA 53.601 53.601 53.531 0.070 RESID 74 (D): CB 45.640 45.640 45.026 0.614 RESID 74 (D): H 9.332 9.332 8.631 0.701 RESID 75 (I): HA 4.584 4.584 4.327 0.257 RESID 75 (I): C 177.411 177.411 174.548 2.863 RESID 75 (I): CA 59.209 59.209 60.524 -1.315 RESID 75 (I): CB 40.768 40.768 40.166 0.602 RESID 75 (I): H 7.501 7.501 8.349 -0.848 RESID 76 (S): N 117.836 117.836 126.171 -8.335 RESID 76 (S): HA 5.450 5.450 4.736 0.714 RESID 76 (S): C 173.767 173.767 173.690 0.077 RESID 76 (S): CA 57.758 57.758 58.483 -0.725 RESID 76 (S): CB 64.462 64.462 63.762 0.700 RESID 76 (S): H 9.050 9.050 8.472 0.578 RESID 77 (T): N 117.435 117.435 120.412 -2.977 RESID 77 (T): HA 4.959 4.959 4.067 0.892 RESID 77 (T): C 172.636 172.636 173.471 -0.835 RESID 77 (T): CA 58.870 58.870 62.024 -3.154 RESID 77 (T): CB 69.935 69.935 67.898 2.037 RESID 77 (T): H 8.601 8.601 8.483 0.118 RESID 78 (P): C 179.328 179.328 176.597 2.731 RESID 78 (P): CA 63.483 63.483 65.106 -1.623 RESID 78 (P): CB 32.162 32.162 31.892 0.270 RESID 79 (I): N 120.707 120.707 109.966 10.741 RESID 79 (I): HA 4.621 4.621 4.399 0.222 RESID 79 (I): C 177.212 177.212 173.813 3.399 RESID 79 (I): CA 65.921 65.921 60.526 5.396 RESID 79 (I): CB 37.468 37.468 38.173 -0.705 RESID 79 (I): H 8.227 8.227 7.465 0.762 RESID 80 (N): N 118.168 118.168 121.572 -3.404 RESID 80 (N): HA 4.430 4.430 4.749 -0.319 RESID 80 (N): C 178.172 178.172 172.998 5.174 RESID 80 (N): CA 56.763 56.763 53.451 3.312 RESID 80 (N): CB 38.087 38.087 40.805 -2.718 RESID 80 (N): H 8.466 8.466 7.927 0.539 RESID 81 (F): N 129.059 129.059 116.554 12.505 RESID 81 (F): C 174.016 174.016 173.490 0.526 RESID 81 (F): CA 54.819 54.819 57.216 -2.397 RESID 81 (F): CB 39.773 39.773 43.400 -3.627 RESID 81 (F): H 9.152 9.152 7.799 1.353 RESID 82 (L): N 124.640 124.640 121.438 3.202 RESID 82 (L): HA 4.993 4.993 4.832 0.161 RESID 82 (L): C 173.695 173.695 174.552 -0.857 RESID 82 (L): CA 53.750 53.750 53.696 0.054 RESID 82 (L): CB 44.936 44.936 44.643 0.293 RESID 82 (L): H 9.147 9.147 8.481 0.666 RESID 83 (C): N 126.066 126.066 125.903 0.163 RESID 83 (C): HA 5.238 5.238 4.536 0.702 RESID 83 (C): C 173.733 173.733 172.930 0.803 RESID 83 (C): CA 56.361 56.361 58.758 -2.397 RESID 83 (C): CB 28.374 28.374 30.117 -1.743 RESID 83 (C): H 9.065 9.065 8.342 0.723 RESID 84 (I): N 126.110 126.110 125.565 0.545 RESID 84 (I): HA 4.359 4.359 4.430 -0.071 RESID 84 (I): C 174.745 174.745 173.540 1.205 RESID 84 (I): CA 60.519 60.519 60.732 -0.213 RESID 84 (I): CB 40.358 40.358 40.340 0.018 RESID 84 (I): H 9.426 9.426 7.975 1.451 RESID 85 (F): N 126.315 126.315 126.899 -0.584 RESID 85 (F): HA 5.019 5.019 5.034 -0.015 RESID 85 (F): C 175.358 175.358 174.841 0.517 RESID 85 (F): CA 57.731 57.731 56.446 1.285 RESID 85 (F): CB 38.742 38.742 41.253 -2.511 RESID 85 (F): H 8.337 8.337 8.885 -0.548 RESID 86 (I): N 126.561 126.561 125.457 1.104 RESID 86 (I): HA 4.903 4.903 4.829 0.074 RESID 86 (I): C 173.967 173.967 173.703 0.264 RESID 86 (I): CA 55.386 55.386 57.069 -1.683 RESID 86 (I): CB 38.811 38.811 40.396 -1.585 RESID 86 (I): H 9.161 9.161 9.235 -0.074 RESID 87 (P): HA 5.022 5.022 4.894 0.128 RESID 87 (P): C 177.938 177.938 175.887 2.051 RESID 87 (P): CA 62.508 62.508 62.236 0.272 RESID 87 (P): CB 32.534 32.534 32.229 0.305 RESID 88 (T): N 113.282 113.282 116.650 -3.368 RESID 88 (T): HA 4.486 4.486 4.636 -0.150 RESID 88 (T): C 176.082 176.082 174.707 1.375 RESID 88 (T): CA 60.306 60.306 61.089 -0.783 RESID 88 (T): CB 66.727 66.727 71.368 -4.641 RESID 88 (T): H 8.003 8.003 8.109 -0.106 RESID 89 (L): N 122.317 122.317 129.393 -7.076 RESID 89 (L): HA 4.009 4.009 4.294 -0.285 RESID 89 (L): C 175.776 175.776 176.701 -0.925 RESID 89 (L): CA 53.969 53.969 56.383 -2.413 RESID 89 (L): CB 41.996 41.996 42.776 -0.780 RESID 89 (L): H 7.822 7.822 9.044 -1.222 RESID 90 (F): N 114.801 114.801 117.832 -3.031 RESID 90 (F): HA 5.560 5.560 4.050 1.510 RESID 90 (F): C 175.869 175.869 173.874 1.995 RESID 90 (F): CA 55.096 55.096 59.347 -4.251 RESID 90 (F): CB 40.107 40.107 38.797 1.310 RESID 90 (F): H 7.110 7.110 7.603 -0.493 RESID 91 (D): N 127.244 127.244 123.332 3.912 RESID 91 (D): HA 4.557 4.557 4.138 0.419 RESID 91 (D): C 175.684 175.684 176.493 -0.809 RESID 91 (D): CA 52.969 52.969 54.397 -1.428 RESID 91 (D): CB 42.216 42.216 40.799 1.417 RESID 91 (D): H 9.852 9.852 7.831 2.021 RESID 92 (M): N 113.730 113.730 119.544 -5.814 RESID 92 (M): HA 4.278 4.278 4.133 0.145 RESID 92 (M): C 177.571 177.571 176.058 1.513 RESID 92 (M): CA 58.815 58.815 56.200 2.615 RESID 92 (M): CB 32.010 32.010 32.015 -0.005 RESID 92 (M): H 8.574 8.574 8.180 0.394 RESID 93 (N): N 115.175 115.175 115.990 -0.815 RESID 93 (N): HA 4.749 4.749 4.763 -0.014 RESID 93 (N): C 176.300 176.300 175.757 0.543 RESID 93 (N): CA 55.193 55.193 52.772 2.421 RESID 93 (N): CB 39.426 39.426 37.865 1.561 RESID 93 (N): H 8.576 8.576 8.017 0.559 RESID 94 (N): N 119.005 119.005 120.161 -1.156 RESID 94 (N): HA 5.191 5.191 4.552 0.639 RESID 94 (N): C 177.230 177.230 176.042 1.188 RESID 94 (N): CA 52.631 52.631 55.555 -2.924 RESID 94 (N): CB 38.093 38.093 38.589 -0.496 RESID 94 (N): H 8.049 8.049 7.705 0.344 RESID 95 (M): N 117.771 117.771 117.357 0.414 RESID 95 (M): HA 4.048 4.048 4.520 -0.472 RESID 95 (M): C 178.005 178.005 175.205 2.800 RESID 95 (M): CA 58.275 58.275 55.343 2.933 RESID 95 (M): CB 32.327 32.327 32.838 -0.511 RESID 95 (M): H 7.489 7.489 7.709 -0.220 RESID 96 (D): N 115.629 115.629 120.021 -4.392 RESID 96 (D): HA 4.603 4.603 4.444 0.159 RESID 96 (D): C 175.593 175.593 175.011 0.582 RESID 96 (D): CA 54.940 54.940 55.556 -0.616 RESID 96 (D): CB 39.445 39.445 40.575 -1.130 RESID 96 (D): H 7.777 7.777 8.275 -0.498 RESID 97 (L): N 116.343 116.343 124.995 -8.652 RESID 97 (L): HA 4.617 4.617 4.585 0.032 RESID 97 (L): C 174.835 174.835 177.638 -2.803 RESID 97 (L): CA 54.433 54.433 54.973 -0.540 RESID 97 (L): CB 39.082 39.082 43.215 -4.133 RESID 97 (L): H 8.027 8.027 8.753 -0.726 RESID 98 (L): N 118.769 118.769 121.906 -3.137 RESID 98 (L): HA 3.364 3.364 4.036 -0.672 RESID 98 (L): C 177.586 177.586 178.202 -0.616 RESID 98 (L): CA 57.219 57.219 56.347 0.872 RESID 98 (L): CB 39.100 39.100 40.474 -1.373 RESID 98 (L): H 7.798 7.798 8.249 -0.451 RESID 99 (K): N 117.567 117.567 119.469 -1.902 RESID 99 (K): HA 3.416 3.416 3.890 -0.474 RESID 99 (K): C 177.639 177.639 178.991 -1.352 RESID 99 (K): CA 60.833 60.833 59.494 1.339 RESID 99 (K): CB 32.044 32.044 31.765 0.279 RESID 99 (K): H 7.603 7.603 8.247 -0.644 RESID 100 (Q): N 114.564 114.564 118.157 -3.593 RESID 100 (Q): HA 3.812 3.812 4.151 -0.339 RESID 100 (Q): C 178.165 178.165 178.088 0.077 RESID 100 (Q): CA 58.784 58.784 58.724 0.060 RESID 100 (Q): CB 27.483 27.483 28.834 -1.351 RESID 100 (Q): H 7.625 7.625 7.692 -0.067 RESID 101 (A): N 121.499 121.499 123.098 -1.599 RESID 101 (A): HA 3.288 3.288 4.215 -0.927 RESID 101 (A): C 178.865 178.865 179.668 -0.803 RESID 101 (A): CA 54.964 54.964 54.856 0.108 RESID 101 (A): CB 17.861 17.861 18.397 -0.536 RESID 101 (A): H 7.355 7.355 8.040 -0.685 RESID 102 (L): N 115.061 115.061 119.396 -4.335 RESID 102 (L): HA 4.766 4.766 4.163 0.603 RESID 102 (L): C 179.324 179.324 178.877 0.447 RESID 102 (L): CA 57.496 57.496 57.676 -0.180 RESID 102 (L): CB 41.728 41.728 41.416 0.312 RESID 102 (L): H 7.941 7.941 8.158 -0.217 RESID 103 (L): N 115.920 115.920 120.009 -4.089 RESID 103 (L): HA 4.837 4.837 4.167 0.670 RESID 103 (L): C 178.500 178.500 179.133 -0.633 RESID 103 (L): CA 54.889 54.889 58.649 -3.760 RESID 103 (L): CB 43.766 43.766 42.074 1.692 RESID 103 (L): H 8.266 8.266 8.007 0.259 RESID 105 (L): HA 4.635 4.635 4.202 0.433 RESID 105 (L): C 175.743 175.743 178.392 -2.649 RESID 105 (L): CA 58.097 58.097 58.645 -0.548 RESID 105 (L): CB 38.778 38.778 40.518 -1.740 RESID 106 (H): N 122.167 122.167 119.910 2.257 RESID 106 (H): HA 4.266 4.266 4.163 0.103 RESID 106 (H): CA 57.114 57.114 60.107 -2.993 RESID 106 (H): CB 30.125 30.125 30.424 -0.299 RESID 106 (H): H 8.252 8.252 7.680 0.572 RESID 107 (N): C 179.694 179.694 177.519 2.175 RESID 107 (N): CA 58.331 58.331 56.898 1.433 RESID 107 (N): CB 41.997 41.997 37.916 4.081 RESID 108 (D): N 122.462 122.462 120.751 1.711 RESID 108 (D): C 179.328 179.328 177.937 1.391 RESID 108 (D): CA 57.689 57.689 56.959 0.730 RESID 108 (D): CB 42.040 42.040 41.084 0.956 RESID 108 (D): H 8.174 8.174 7.638 0.536 RESID 109 (L): N 115.664 115.664 118.257 -2.593 RESID 109 (L): HA 4.852 4.852 4.090 0.762 RESID 109 (L): C 178.510 178.510 178.378 0.132 RESID 109 (L): CA 55.154 55.154 56.647 -1.493 RESID 109 (L): CB 44.148 44.148 42.076 2.072 RESID 109 (L): H 8.380 8.380 7.634 0.746 RESID 110 (H): N 118.905 118.905 117.793 1.112 RESID 110 (H): HA 3.910 3.910 4.203 -0.293 RESID 110 (H): C 176.152 176.152 176.084 0.068 RESID 110 (H): CA 61.012 61.012 58.438 2.574 RESID 110 (H): CB 28.112 28.112 29.987 -1.875 RESID 110 (H): H 8.518 8.518 8.239 0.279 RESID 111 (E): N 117.923 117.923 116.182 1.741 RESID 111 (E): HA 3.731 3.731 3.990 -0.259 RESID 111 (E): C 176.596 176.596 176.595 0.001 RESID 111 (E): CA 58.394 58.394 57.938 0.456 RESID 111 (E): CB 29.044 29.044 31.188 -2.144 RESID 111 (E): H 8.018 8.018 7.756 0.262 RESID 112 (Y): N 114.607 114.607 114.803 -0.196 RESID 112 (Y): HA 4.437 4.437 4.302 0.135 RESID 112 (Y): C 174.448 174.448 174.407 0.041 RESID 112 (Y): CA 57.772 57.772 59.132 -1.360 RESID 112 (Y): CB 39.987 39.987 39.559 0.429 RESID 112 (Y): H 7.905 7.905 7.722 0.183 RESID 113 (V): N 118.003 118.003 120.926 -2.923 RESID 113 (V): HA 4.106 4.106 3.796 0.310 RESID 113 (V): C 175.134 175.134 175.001 0.133 RESID 113 (V): CA 62.687 62.687 63.772 -1.085 RESID 113 (V): CB 34.228 34.228 31.255 2.973 RESID 113 (V): H 6.976 6.976 8.254 -1.278 N HA C CA CB H RESID 28 (K): -5.083 0.457 0.435 -0.194 1.029 -0.662 RESID 29 (Q): -1.712 0.073 0.070 0.461 -0.338 0.755 RESID 30 (E): 0.834 -0.657 -1.610 1.062 -0.180 0.629 RESID 31 (L): 3.837 -0.187 -4.024 -0.915 -0.599 0.360 RESID 32 (I): -3.348 1.482 0.006 -1.771 -1.004 0.420 RESID 33 (L): ----- -0.709 4.219 4.208 -2.882 ----- RESID 34 (V): 7.313 -0.134 3.108 3.012 6.056 -0.850 RESID 35 (L): -7.803 -0.517 -0.689 0.914 0.100 -0.815 RESID 36 (K): -4.092 ----- 3.214 2.518 -0.222 -0.282 RESID 37 (G): -0.561 ----- 2.215 3.027 ----- 0.376 RESID 38 (E): -2.384 -0.055 0.370 0.848 -3.245 0.446 RESID 39 (L): 0.621 0.393 -0.791 -2.325 2.596 -1.404 RESID 40 (D): 2.112 -0.103 1.502 -2.304 -1.774 0.270 RESID 41 (L): 6.403 -0.209 0.112 0.964 -2.277 0.857 RESID 42 (H): -2.354 -0.190 2.204 0.729 -0.413 -0.032 RESID 43 (S): -2.418 -0.148 -0.878 -0.371 1.825 -1.215 RESID 44 (K): 0.554 ----- 0.439 2.347 -2.130 0.407 RESID 45 (N): 0.222 0.042 0.736 0.181 -0.238 -0.026 RESID 46 (M): -0.513 0.047 0.943 -3.533 -2.828 -0.434 RESID 47 (K): 1.329 -0.213 0.523 1.090 -0.355 0.501 RESID 48 (N): -1.095 -0.629 0.405 -0.224 -0.604 0.173 RESID 49 (V): 0.696 0.068 -0.539 -0.342 0.373 0.195 RESID 50 (I): 1.299 0.990 2.883 -6.638 2.393 0.472 RESID 51 (N): -1.053 -0.436 1.143 -0.099 -0.233 0.362 RESID 52 (N): -0.707 -0.071 -0.842 0.314 -0.041 0.279 RESID 53 (A): 0.602 0.463 1.612 -0.187 -0.679 -0.862 RESID 54 (K): 0.977 -0.233 -0.555 1.171 0.129 1.006 RESID 55 (K): 0.011 -0.104 0.846 0.809 -0.187 0.526 RESID 56 (N): 1.136 0.144 1.431 0.060 -1.077 0.493 RESID 57 (L): 1.734 0.404 -0.721 -0.541 0.646 0.413 RESID 58 (E): 1.053 0.039 -1.591 1.585 1.151 0.861 RESID 59 (K): -1.390 0.531 -0.806 0.740 0.508 0.804 RESID 60 (Y): 2.038 -0.249 0.546 2.562 -0.051 0.104 RESID 61 (F): -1.293 0.128 0.672 1.211 -1.427 0.481 RESID 62 (K): -1.261 -0.092 0.596 0.430 0.179 0.043 RESID 63 (E): -0.826 -0.331 -0.268 0.296 -1.995 -0.338 RESID 64 (H): -0.876 -0.370 -0.995 2.679 0.246 -1.206 RESID 65 (F): 0.061 1.194 0.970 -2.153 1.902 0.459 RESID 66 (K): 3.331 0.798 2.800 2.264 0.198 2.346 RESID 67 (E): -5.011 0.139 0.634 -0.581 -1.170 0.680 RESID 68 (F): 4.790 -0.225 -1.156 0.542 1.049 -0.334 RESID 69 (D): 5.847 -0.153 -2.182 1.990 0.394 0.054 RESID 70 (K): -5.702 -0.161 0.702 0.374 -0.742 -0.703 RESID 71 (I): 1.600 0.374 0.937 -1.002 -1.462 1.070 RESID 72 (S): -4.657 -0.080 -0.924 0.226 1.487 0.059 RESID 73 (Y): -2.451 0.761 -0.840 0.467 1.135 -0.266 RESID 74 (D): -0.639 0.306 1.046 0.070 0.614 0.701 RESID 75 (I): ----- 0.257 2.863 -1.315 0.602 -0.848 RESID 76 (S): -8.335 0.714 0.077 -0.725 0.700 0.578 RESID 77 (T): -2.977 0.892 -0.835 -3.154 2.037 0.118 RESID 78 (P): ----- ----- 2.731 -1.623 0.270 ----- RESID 79 (I): 10.741 0.222 3.399 5.396 -0.705 0.762 RESID 80 (N): -3.404 -0.319 5.174 3.312 -2.718 0.539 RESID 81 (F): 12.505 ----- 0.526 -2.397 -3.627 1.353 RESID 82 (L): 3.202 0.161 -0.857 0.054 0.293 0.666 RESID 83 (C): 0.163 0.702 0.803 -2.397 -1.743 0.723 RESID 84 (I): 0.545 -0.071 1.205 -0.213 0.018 1.451 RESID 85 (F): -0.584 -0.015 0.517 1.285 -2.511 -0.548 RESID 86 (I): 1.104 0.074 0.264 -1.683 -1.585 -0.074 RESID 87 (P): ----- 0.128 2.051 0.272 0.305 ----- RESID 88 (T): -3.368 -0.150 1.375 -0.783 -4.641 -0.106 RESID 89 (L): -7.076 -0.285 -0.925 -2.413 -0.780 -1.222 RESID 90 (F): -3.031 1.510 1.995 -4.251 1.310 -0.493 RESID 91 (D): 3.912 0.419 -0.809 -1.428 1.417 2.021 RESID 92 (M): -5.814 0.145 1.513 2.615 -0.005 0.394 RESID 93 (N): -0.815 -0.014 0.543 2.421 1.561 0.559 RESID 94 (N): -1.156 0.639 1.188 -2.924 -0.496 0.344 RESID 95 (M): 0.414 -0.472 2.800 2.933 -0.511 -0.220 RESID 96 (D): -4.392 0.159 0.582 -0.616 -1.130 -0.498 RESID 97 (L): -8.652 0.032 -2.803 -0.540 -4.133 -0.726 RESID 98 (L): -3.137 -0.672 -0.616 0.872 -1.373 -0.451 RESID 99 (K): -1.902 -0.474 -1.352 1.339 0.279 -0.644 RESID 100 (Q): -3.593 -0.339 0.077 0.060 -1.351 -0.067 RESID 101 (A): -1.599 -0.927 -0.803 0.108 -0.536 -0.685 RESID 102 (L): -4.335 0.603 0.447 -0.180 0.312 -0.217 RESID 103 (L): -4.089 0.670 -0.633 -3.760 1.692 0.259 RESID 105 (L): ----- 0.433 -2.649 -0.548 -1.740 ----- RESID 106 (H): 2.257 0.103 ----- -2.993 -0.299 0.572 RESID 107 (N): ----- ----- 2.175 1.433 4.081 ----- RESID 108 (D): 1.711 ----- 1.391 0.730 0.956 0.536 RESID 109 (L): -2.593 0.762 0.132 -1.493 2.072 0.746 RESID 110 (H): 1.112 -0.293 0.068 2.574 -1.875 0.279 RESID 111 (E): 1.741 -0.259 0.001 0.456 -2.144 0.262 RESID 112 (Y): -0.196 0.135 0.041 -1.360 0.429 0.183 RESID 113 (V): -2.923 0.310 0.133 -1.085 2.973 -1.278 DATA CS_STAT_INFO N RMS: 3.753 ppm Count: 79 Average Difference: 0.549 +/- 3.737 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 79 Average Difference: -0.086 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 1.646 ppm Count: 85 Average Difference: -0.502 +/- 1.577 ppm DATA CS_STAT_INFO CA RMS: 1.986 ppm Count: 86 Average Difference: -0.080 +/- 1.996 ppm DATA CS_STAT_INFO CB RMS: 1.731 ppm Count: 85 Average Difference: 0.214 +/- 1.728 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 80 Average Difference: -0.143 +/- 0.711 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.028 0.311 RESID 27 (S): C 175.743 175.743 173.485 2.258 RESID 27 (S): CA 60.497 60.497 61.497 -1.000 RESID 27 (S): CB 63.659 63.659 62.755 0.904 RESID 28 (K): N 118.099 118.099 123.503 -5.404 RESID 28 (K): HA 5.218 5.218 4.587 0.631 RESID 28 (K): C 175.699 175.699 175.007 0.692 RESID 28 (K): CA 55.545 55.545 55.783 -0.238 RESID 28 (K): CB 35.913 35.913 33.797 2.116 RESID 28 (K): H 7.785 7.785 8.152 -0.367 RESID 29 (Q): N 122.481 122.481 123.156 -0.675 RESID 29 (Q): HA 4.738 4.738 4.660 0.078 RESID 29 (Q): C 174.277 174.277 173.522 0.755 RESID 29 (Q): CA 55.525 55.525 54.850 0.675 RESID 29 (Q): CB 32.870 32.870 33.145 -0.275 RESID 29 (Q): H 9.283 9.283 8.320 0.963 RESID 30 (E): N 122.881 122.881 121.922 0.959 RESID 30 (E): HA 4.276 4.276 5.335 -1.059 RESID 30 (E): C 173.313 173.313 174.943 -1.630 RESID 30 (E): CA 55.954 55.954 54.453 1.501 RESID 30 (E): CB 31.054 31.054 32.875 -1.821 RESID 30 (E): H 9.188 9.188 8.571 0.617 RESID 31 (L): N 130.328 130.328 124.978 5.350 RESID 31 (L): HA 4.293 4.293 4.752 -0.459 RESID 31 (L): C 171.909 171.909 176.170 -4.261 RESID 31 (L): CA 53.281 53.281 53.697 -0.416 RESID 31 (L): CB 42.450 42.450 43.654 -1.204 RESID 31 (L): H 9.016 9.016 8.509 0.507 RESID 32 (I): N 120.632 120.632 122.252 -1.620 RESID 32 (I): HA 5.528 5.528 4.104 1.424 RESID 32 (I): C 175.735 175.735 175.106 0.629 RESID 32 (I): CA 59.224 59.224 61.352 -2.128 RESID 32 (I): CB 36.625 36.625 38.038 -1.413 RESID 32 (I): H 8.738 8.738 8.416 0.322 RESID 33 (L): HA 3.997 3.997 4.732 -0.735 RESID 33 (L): C 180.030 180.030 175.086 4.944 RESID 33 (L): CA 58.333 58.333 52.993 5.340 RESID 33 (L): CB 41.433 41.433 44.986 -3.553 RESID 34 (V): N 124.025 124.025 117.641 6.384 RESID 34 (V): HA 3.617 3.617 4.103 -0.486 RESID 34 (V): C 178.222 178.222 174.317 3.905 RESID 34 (V): CA 66.122 66.122 61.445 4.677 RESID 34 (V): CB 37.942 37.942 33.916 4.026 RESID 34 (V): H 7.751 7.751 8.104 -0.353 RESID 35 (L): N 120.009 120.009 127.216 -7.207 RESID 35 (L): HA 4.276 4.276 4.475 -0.199 RESID 35 (L): C 175.855 175.855 176.166 -0.311 RESID 35 (L): CA 57.375 57.375 54.687 2.688 RESID 35 (L): CB 43.089 43.089 43.463 -0.374 RESID 35 (L): H 7.532 7.532 7.920 -0.388 RESID 36 (K): N 115.805 115.805 120.252 -4.447 RESID 36 (K): C 178.903 178.903 175.851 3.052 RESID 36 (K): CA 58.347 58.347 55.184 3.163 RESID 36 (K): CB 32.903 32.903 34.166 -1.263 RESID 36 (K): H 7.501 7.501 8.334 -0.833 RESID 37 (G): N 110.626 110.626 111.783 -1.157 RESID 37 (G): C 174.865 174.865 173.998 0.867 RESID 37 (G): CA 47.466 47.466 45.039 2.427 RESID 37 (G): H 8.811 8.811 8.596 0.215 RESID 38 (E): N 116.098 116.098 125.528 -9.430 RESID 38 (E): HA 4.302 4.302 4.509 -0.207 RESID 38 (E): C 176.681 176.681 176.631 0.050 RESID 38 (E): CA 57.184 57.184 54.921 2.263 RESID 38 (E): CB 28.829 28.829 29.215 -0.386 RESID 38 (E): H 8.763 8.763 8.129 0.634 RESID 39 (L): N 119.439 119.439 123.159 -3.720 RESID 39 (L): HA 4.266 4.266 3.756 0.510 RESID 39 (L): C 176.016 176.016 177.125 -1.109 RESID 39 (L): CA 54.725 54.725 57.046 -2.321 RESID 39 (L): CB 43.602 43.602 41.450 2.152 RESID 39 (L): H 7.167 7.167 8.721 -1.554 RESID 40 (D): N 120.105 120.105 121.000 -0.895 RESID 40 (D): HA 4.728 4.728 4.755 -0.027 RESID 40 (D): C 178.198 178.198 176.196 2.002 RESID 40 (D): CA 52.190 52.190 53.575 -1.385 RESID 40 (D): CB 40.557 40.557 41.011 -0.454 RESID 40 (D): H 8.596 8.596 8.050 0.546 RESID 41 (L): N 125.023 125.023 128.103 -3.080 RESID 41 (L): HA 3.753 3.753 4.486 -0.733 RESID 41 (L): C 175.113 175.113 176.367 -1.254 RESID 41 (L): CA 56.667 56.667 54.952 1.715 RESID 41 (L): CB 39.849 39.849 41.506 -1.657 RESID 41 (L): H 9.029 9.029 8.753 0.276 RESID 42 (H): N 113.184 113.184 123.001 -9.817 RESID 42 (H): HA 4.524 4.524 4.754 -0.230 RESID 42 (H): C 175.855 175.855 173.989 1.866 RESID 42 (H): CA 55.916 55.916 53.855 2.061 RESID 42 (H): CB 30.137 30.137 29.690 0.447 RESID 42 (H): H 8.065 8.065 7.924 0.141 RESID 43 (S): N 116.013 116.013 112.390 3.623 RESID 43 (S): HA 4.524 4.524 4.149 0.375 RESID 43 (S): C 174.426 174.426 174.661 -0.235 RESID 43 (S): CA 58.206 58.206 58.946 -0.740 RESID 43 (S): CB 65.517 65.517 62.169 3.348 RESID 43 (S): H 7.511 7.511 8.226 -0.715 RESID 44 (K): N 123.332 123.332 122.582 0.750 RESID 44 (K): C 177.791 177.791 177.743 0.048 RESID 44 (K): CA 59.456 59.456 58.417 1.039 RESID 44 (K): CB 30.172 30.172 32.556 -2.384 RESID 44 (K): H 8.846 8.846 8.610 0.236 RESID 45 (N): N 118.501 118.501 118.428 0.073 RESID 45 (N): HA 4.470 4.470 4.375 0.095 RESID 45 (N): C 177.817 177.817 177.483 0.334 RESID 45 (N): CA 56.928 56.928 57.043 -0.115 RESID 45 (N): CB 38.404 38.404 37.736 0.668 RESID 45 (N): H 8.545 8.545 8.487 0.058 RESID 46 (M): N 116.171 116.171 116.314 -0.143 RESID 46 (M): HA 4.471 4.471 4.161 0.310 RESID 46 (M): C 178.964 178.964 177.455 1.509 RESID 46 (M): CA 55.467 55.467 59.295 -3.828 RESID 46 (M): CB 29.707 29.707 32.018 -2.311 RESID 46 (M): H 7.379 7.379 8.256 -0.877 RESID 47 (K): N 121.054 121.054 117.450 3.604 RESID 47 (K): HA 3.884 3.884 3.954 -0.070 RESID 47 (K): C 179.310 179.310 179.005 0.305 RESID 47 (K): CA 60.339 60.339 59.415 0.924 RESID 47 (K): CB 31.750 31.750 31.717 0.033 RESID 47 (K): H 8.450 8.450 7.896 0.554 RESID 48 (N): N 117.137 117.137 117.985 -0.848 RESID 48 (N): HA 3.881 3.881 4.481 -0.600 RESID 48 (N): C 177.733 177.733 177.178 0.555 RESID 48 (N): CA 56.540 56.540 56.029 0.511 RESID 48 (N): CB 38.333 38.333 38.587 -0.254 RESID 48 (N): H 7.896 7.896 7.743 0.153 RESID 49 (V): N 121.225 121.225 120.527 0.698 RESID 49 (V): HA 3.679 3.679 3.566 0.113 RESID 49 (V): C 176.675 176.675 177.466 -0.791 RESID 49 (V): CA 66.434 66.434 66.310 0.124 RESID 49 (V): CB 32.069 32.069 31.249 0.820 RESID 49 (V): H 7.869 7.869 7.707 0.162 RESID 50 (I): N 120.523 120.523 118.727 1.796 RESID 50 (I): HA 4.250 4.250 3.295 0.955 RESID 50 (I): C 179.831 179.831 177.382 2.449 RESID 50 (I): CA 57.940 57.940 64.733 -6.793 RESID 50 (I): CB 40.112 40.112 37.589 2.523 RESID 50 (I): H 8.093 8.093 7.376 0.717 RESID 51 (N): N 117.280 117.280 118.219 -0.939 RESID 51 (N): HA 4.019 4.019 4.403 -0.384 RESID 51 (N): C 178.496 178.496 177.664 0.832 RESID 51 (N): CA 56.612 56.612 56.587 0.025 RESID 51 (N): CB 38.355 38.355 38.262 0.093 RESID 51 (N): H 7.953 7.953 7.572 0.381 RESID 52 (N): N 118.893 118.893 118.887 0.006 RESID 52 (N): HA 4.415 4.415 4.485 -0.070 RESID 52 (N): C 176.434 176.434 177.035 -0.601 RESID 52 (N): CA 56.770 56.770 55.930 0.840 RESID 52 (N): CB 38.353 38.353 38.323 0.030 RESID 52 (N): H 8.347 8.347 8.143 0.204 RESID 53 (A): N 122.291 122.291 122.323 -0.032 RESID 53 (A): HA 4.514 4.514 4.020 0.494 RESID 53 (A): C 180.689 180.689 179.202 1.487 RESID 53 (A): CA 54.901 54.901 54.989 -0.088 RESID 53 (A): CB 17.901 17.901 18.354 -0.453 RESID 53 (A): H 7.706 7.706 8.756 -1.050 RESID 54 (K): N 119.091 119.091 118.579 0.512 RESID 54 (K): HA 3.837 3.837 4.007 -0.170 RESID 54 (K): C 178.066 178.066 178.582 -0.516 RESID 54 (K): CA 60.306 60.306 59.692 0.614 RESID 54 (K): CB 32.088 32.088 32.409 -0.321 RESID 54 (K): H 8.375 8.375 7.630 0.745 RESID 55 (K): N 119.370 119.370 119.264 0.106 RESID 55 (K): HA 3.873 3.873 3.945 -0.072 RESID 55 (K): C 179.819 179.819 179.241 0.578 RESID 55 (K): CA 60.286 60.286 59.341 0.945 RESID 55 (K): CB 31.990 31.990 32.135 -0.145 RESID 55 (K): H 8.259 8.259 7.703 0.556 RESID 56 (N): N 119.303 119.303 118.311 0.992 RESID 56 (N): HA 4.409 4.409 4.251 0.158 RESID 56 (N): C 178.899 178.899 176.871 2.028 RESID 56 (N): CA 55.740 55.740 55.383 0.357 RESID 56 (N): CB 37.103 37.103 38.141 -1.038 RESID 56 (N): H 8.235 8.235 7.781 0.454 RESID 57 (L): N 123.252 123.252 122.111 1.141 RESID 57 (L): HA 4.682 4.682 4.262 0.420 RESID 57 (L): C 178.541 178.541 179.124 -0.583 RESID 57 (L): CA 58.199 58.199 58.912 -0.713 RESID 57 (L): CB 42.626 42.626 41.990 0.636 RESID 57 (L): H 8.210 8.210 7.818 0.392 RESID 58 (E): N 118.795 118.795 117.260 1.535 RESID 58 (E): HA 4.003 4.003 4.024 -0.021 RESID 58 (E): C 177.333 177.333 179.075 -1.742 RESID 58 (E): CA 61.145 61.145 59.328 1.817 RESID 58 (E): CB 30.312 30.312 29.064 1.248 RESID 58 (E): H 8.846 8.846 8.161 0.685 RESID 59 (K): N 118.325 118.325 118.862 -0.537 RESID 59 (K): HA 4.475 4.475 3.967 0.508 RESID 59 (K): C 178.428 178.428 179.145 -0.717 RESID 59 (K): CA 60.145 60.145 59.137 1.008 RESID 59 (K): CB 32.688 32.688 32.000 0.688 RESID 59 (K): H 8.373 8.373 7.500 0.873 RESID 60 (Y): N 119.345 119.345 117.966 1.379 RESID 60 (Y): HA 4.327 4.327 4.411 -0.084 RESID 60 (Y): C 178.899 178.899 178.654 0.245 RESID 60 (Y): CA 62.394 62.394 59.712 2.682 RESID 60 (Y): CB 38.294 38.294 38.149 0.145 RESID 60 (Y): H 7.532 7.532 7.228 0.304 RESID 61 (F): N 118.931 118.931 119.937 -1.006 RESID 61 (F): HA 4.328 4.328 4.340 -0.012 RESID 61 (F): C 178.450 178.450 177.293 1.157 RESID 61 (F): CA 62.394 62.394 60.829 1.565 RESID 61 (F): CB 37.923 37.923 39.065 -1.142 RESID 61 (F): H 8.607 8.607 8.085 0.522 RESID 62 (K): N 118.337 118.337 118.521 -0.184 RESID 62 (K): HA 4.302 4.302 4.264 0.038 RESID 62 (K): C 178.333 178.333 177.712 0.621 RESID 62 (K): CA 59.311 59.311 59.096 0.214 RESID 62 (K): CB 32.849 32.849 32.599 0.249 RESID 62 (K): H 8.615 8.615 8.585 0.030 RESID 63 (E): N 116.360 116.360 117.536 -1.176 RESID 63 (E): HA 3.926 3.926 4.261 -0.335 RESID 63 (E): C 177.317 177.317 177.850 -0.533 RESID 63 (E): CA 58.316 58.316 57.935 0.381 RESID 63 (E): CB 29.356 29.356 30.553 -1.197 RESID 63 (E): H 7.547 7.547 7.885 -0.338 RESID 64 (H): N 113.580 113.580 117.431 -3.851 RESID 64 (H): HA 4.421 4.421 4.672 -0.251 RESID 64 (H): C 173.911 173.911 174.788 -0.877 RESID 64 (H): CA 58.082 58.082 55.283 2.799 RESID 64 (H): CB 31.835 31.835 30.444 1.391 RESID 64 (H): H 7.013 7.013 7.909 -0.896 RESID 65 (F): N 119.434 119.434 116.341 3.093 RESID 65 (F): HA 4.936 4.936 3.814 1.122 RESID 65 (F): C 175.232 175.232 174.300 0.932 RESID 65 (F): CA 57.223 57.223 59.052 -1.829 RESID 65 (F): CB 40.362 40.362 36.910 3.452 RESID 65 (F): H 8.340 8.340 8.095 0.245 RESID 66 (K): N 123.217 123.217 117.969 5.248 RESID 66 (K): HA 4.288 4.288 4.745 -0.457 RESID 66 (K): C 177.685 177.685 174.971 2.714 RESID 66 (K): CA 58.798 58.798 55.083 3.715 RESID 66 (K): CB 32.473 32.473 35.520 -3.047 RESID 66 (K): H 8.590 8.590 7.587 1.003 RESID 67 (E): N 117.085 117.085 121.083 -3.998 RESID 67 (E): HA 4.361 4.361 4.462 -0.101 RESID 67 (E): C 175.770 175.770 177.430 -1.660 RESID 67 (E): CA 56.364 56.364 57.227 -0.863 RESID 67 (E): CB 29.103 29.103 30.573 -1.470 RESID 67 (E): H 8.969 8.969 8.776 0.193 RESID 68 (F): N 121.127 121.127 116.445 4.682 RESID 68 (F): HA 4.272 4.272 4.217 0.055 RESID 68 (F): C 173.621 173.621 173.273 0.348 RESID 68 (F): CA 59.096 59.096 58.586 0.510 RESID 68 (F): CB 40.772 40.772 38.309 2.463 RESID 68 (F): H 7.752 7.752 8.107 -0.355 RESID 69 (D): N 125.720 125.720 117.275 8.445 RESID 69 (D): HA 4.603 4.603 4.776 -0.173 RESID 69 (D): C 173.387 173.387 174.177 -0.790 RESID 69 (D): CA 54.881 54.881 53.896 0.985 RESID 69 (D): CB 41.806 41.806 43.158 -1.352 RESID 69 (D): H 7.767 7.767 7.782 -0.015 RESID 70 (K): N 115.004 115.004 122.215 -7.211 RESID 70 (K): HA 4.449 4.449 4.737 -0.288 RESID 70 (K): C 175.841 175.841 175.016 0.825 RESID 70 (K): CA 55.486 55.486 54.331 1.155 RESID 70 (K): CB 34.781 34.781 36.622 -1.841 RESID 70 (K): H 7.305 7.305 8.213 -0.908 RESID 71 (I): N 122.809 122.809 118.899 3.910 RESID 71 (I): HA 4.709 4.709 4.413 0.296 RESID 71 (I): C 175.120 175.120 174.608 0.512 RESID 71 (I): CA 59.252 59.252 60.523 -1.271 RESID 71 (I): CB 39.302 39.302 41.111 -1.810 RESID 71 (I): H 9.522 9.522 8.340 1.182 RESID 72 (S): N 121.741 121.741 119.560 2.181 RESID 72 (S): HA 4.920 4.920 4.993 -0.073 RESID 72 (S): C 172.157 172.157 172.732 -0.575 RESID 72 (S): CA 57.730 57.730 57.247 0.483 RESID 72 (S): CB 65.634 65.634 65.846 -0.211 RESID 72 (S): H 8.760 8.760 8.300 0.460 RESID 73 (Y): N 118.245 118.245 118.807 -0.562 RESID 73 (Y): HA 5.721 5.721 4.947 0.774 RESID 73 (Y): C 173.231 173.231 173.577 -0.346 RESID 73 (Y): CA 56.230 56.230 56.598 -0.368 RESID 73 (Y): CB 42.383 42.383 41.142 1.241 RESID 73 (Y): H 8.275 8.275 8.292 -0.017 RESID 74 (D): N 120.379 120.379 121.398 -1.019 RESID 74 (D): HA 5.055 5.055 4.824 0.231 RESID 74 (D): C 174.827 174.827 173.858 0.969 RESID 74 (D): CA 53.601 53.601 53.552 0.049 RESID 74 (D): CB 45.640 45.640 44.550 1.090 RESID 74 (D): H 9.332 9.332 8.199 1.133 RESID 75 (I): HA 4.584 4.584 4.913 -0.329 RESID 75 (I): C 177.411 177.411 174.072 3.339 RESID 75 (I): CA 59.209 59.209 59.473 -0.264 RESID 75 (I): CB 40.768 40.768 42.070 -1.302 RESID 75 (I): H 7.501 7.501 8.188 -0.687 RESID 76 (S): N 117.836 117.836 115.163 2.673 RESID 76 (S): HA 5.450 5.450 4.708 0.742 RESID 76 (S): C 173.767 173.767 172.471 1.296 RESID 76 (S): CA 57.758 57.758 57.939 -0.181 RESID 76 (S): CB 64.462 64.462 65.066 -0.604 RESID 76 (S): H 9.050 9.050 8.717 0.333 RESID 77 (T): N 117.435 117.435 115.492 1.943 RESID 77 (T): HA 4.959 4.959 4.165 0.794 RESID 77 (T): C 172.636 172.636 173.493 -0.857 RESID 77 (T): CA 58.870 58.870 63.169 -4.299 RESID 77 (T): CB 69.935 69.935 67.792 2.143 RESID 77 (T): H 8.601 8.601 8.337 0.264 RESID 78 (P): C 179.328 179.328 176.962 2.366 RESID 78 (P): CA 63.483 63.483 64.239 -0.756 RESID 78 (P): CB 32.162 32.162 31.551 0.611 RESID 79 (I): N 120.707 120.707 112.679 8.028 RESID 79 (I): HA 4.621 4.621 4.318 0.303 RESID 79 (I): C 177.212 177.212 175.187 2.025 RESID 79 (I): CA 65.921 65.921 60.619 5.302 RESID 79 (I): CB 37.468 37.468 36.840 0.628 RESID 79 (I): H 8.227 8.227 7.499 0.728 RESID 80 (N): N 118.168 118.168 117.926 0.242 RESID 80 (N): HA 4.430 4.430 4.296 0.134 RESID 80 (N): C 178.172 178.172 173.489 4.683 RESID 80 (N): CA 56.763 56.763 53.849 2.914 RESID 80 (N): CB 38.087 38.087 37.651 0.436 RESID 80 (N): H 8.466 8.466 7.740 0.726 RESID 81 (F): N 129.059 129.059 118.505 10.554 RESID 81 (F): C 174.016 174.016 173.323 0.693 RESID 81 (F): CA 54.819 54.819 57.887 -3.068 RESID 81 (F): CB 39.773 39.773 40.636 -0.863 RESID 81 (F): H 9.152 9.152 7.689 1.463 RESID 82 (L): N 124.640 124.640 128.466 -3.826 RESID 82 (L): HA 4.993 4.993 4.493 0.500 RESID 82 (L): C 173.695 173.695 174.978 -1.283 RESID 82 (L): CA 53.750 53.750 54.461 -0.711 RESID 82 (L): CB 44.936 44.936 44.772 0.164 RESID 82 (L): H 9.147 9.147 7.633 1.514 RESID 83 (C): N 126.066 126.066 125.833 0.233 RESID 83 (C): HA 5.238 5.238 4.663 0.575 RESID 83 (C): C 173.733 173.733 172.266 1.467 RESID 83 (C): CA 56.361 56.361 57.065 -0.704 RESID 83 (C): CB 28.374 28.374 29.349 -0.975 RESID 83 (C): H 9.065 9.065 8.589 0.476 RESID 84 (I): N 126.110 126.110 129.115 -3.005 RESID 84 (I): HA 4.359 4.359 4.282 0.077 RESID 84 (I): C 174.745 174.745 173.997 0.748 RESID 84 (I): CA 60.519 60.519 59.786 0.733 RESID 84 (I): CB 40.358 40.358 39.403 0.955 RESID 84 (I): H 9.426 9.426 8.024 1.402 RESID 85 (F): N 126.315 126.315 129.001 -2.686 RESID 85 (F): HA 5.019 5.019 4.738 0.281 RESID 85 (F): C 175.358 175.358 175.365 -0.007 RESID 85 (F): CA 57.731 57.731 55.997 1.734 RESID 85 (F): CB 38.742 38.742 38.628 0.114 RESID 85 (F): H 8.337 8.337 8.720 -0.383 RESID 86 (I): N 126.561 126.561 125.517 1.044 RESID 86 (I): HA 4.903 4.903 4.737 0.166 RESID 86 (I): C 173.967 173.967 173.725 0.242 RESID 86 (I): CA 55.386 55.386 57.309 -1.923 RESID 86 (I): CB 38.811 38.811 40.454 -1.643 RESID 86 (I): H 9.161 9.161 8.190 0.971 RESID 87 (P): HA 5.022 5.022 4.806 0.216 RESID 87 (P): C 177.938 177.938 175.748 2.190 RESID 87 (P): CA 62.508 62.508 62.782 -0.274 RESID 87 (P): CB 32.534 32.534 31.461 1.073 RESID 88 (T): N 113.282 113.282 119.285 -6.003 RESID 88 (T): HA 4.486 4.486 4.726 -0.240 RESID 88 (T): C 176.082 176.082 173.533 2.549 RESID 88 (T): CA 60.306 60.306 61.611 -1.304 RESID 88 (T): CB 66.727 66.727 72.640 -5.913 RESID 88 (T): H 8.003 8.003 8.458 -0.455 RESID 89 (L): N 122.317 122.317 124.105 -1.788 RESID 89 (L): HA 4.009 4.009 4.437 -0.428 RESID 89 (L): C 175.776 175.776 177.238 -1.462 RESID 89 (L): CA 53.969 53.969 55.843 -1.874 RESID 89 (L): CB 41.996 41.996 42.590 -0.594 RESID 89 (L): H 7.822 7.822 8.708 -0.886 RESID 90 (F): N 114.801 114.801 117.938 -3.137 RESID 90 (F): HA 5.560 5.560 4.108 1.452 RESID 90 (F): C 175.869 175.869 174.834 1.035 RESID 90 (F): CA 55.096 55.096 59.141 -4.045 RESID 90 (F): CB 40.107 40.107 39.275 0.832 RESID 90 (F): H 7.110 7.110 7.699 -0.589 RESID 91 (D): N 127.244 127.244 120.353 6.891 RESID 91 (D): HA 4.557 4.557 4.049 0.508 RESID 91 (D): C 175.684 175.684 175.066 0.618 RESID 91 (D): CA 52.969 52.969 55.427 -2.458 RESID 91 (D): CB 42.216 42.216 39.840 2.376 RESID 91 (D): H 9.852 9.852 8.217 1.635 RESID 92 (M): N 113.730 113.730 117.995 -4.265 RESID 92 (M): HA 4.278 4.278 4.313 -0.035 RESID 92 (M): C 177.571 177.571 176.991 0.580 RESID 92 (M): CA 58.815 58.815 57.012 1.803 RESID 92 (M): CB 32.010 32.010 32.857 -0.847 RESID 92 (M): H 8.574 8.574 8.131 0.443 RESID 93 (N): N 115.175 115.175 116.794 -1.619 RESID 93 (N): HA 4.749 4.749 4.754 -0.005 RESID 93 (N): C 176.300 176.300 174.296 2.004 RESID 93 (N): CA 55.193 55.193 52.818 2.375 RESID 93 (N): CB 39.426 39.426 38.806 0.620 RESID 93 (N): H 8.576 8.576 7.984 0.592 RESID 94 (N): N 119.005 119.005 117.390 1.615 RESID 94 (N): HA 5.191 5.191 4.282 0.909 RESID 94 (N): C 177.230 177.230 174.514 2.716 RESID 94 (N): CA 52.631 52.631 53.478 -0.847 RESID 94 (N): CB 38.093 38.093 37.406 0.687 RESID 94 (N): H 8.049 8.049 8.117 -0.068 RESID 95 (M): N 117.771 117.771 113.757 4.014 RESID 95 (M): HA 4.048 4.048 3.815 0.233 RESID 95 (M): C 178.005 178.005 174.456 3.549 RESID 95 (M): CA 58.275 58.275 56.424 1.851 RESID 95 (M): CB 32.327 32.327 31.828 0.499 RESID 95 (M): H 7.489 7.489 7.872 -0.383 RESID 96 (D): N 115.629 115.629 118.930 -3.301 RESID 96 (D): HA 4.603 4.603 4.901 -0.298 RESID 96 (D): C 175.593 175.593 174.356 1.237 RESID 96 (D): CA 54.940 54.940 53.802 1.138 RESID 96 (D): CB 39.445 39.445 41.252 -1.807 RESID 96 (D): H 7.777 7.777 8.081 -0.304 RESID 97 (L): N 116.343 116.343 122.242 -5.899 RESID 97 (L): HA 4.617 4.617 4.576 0.041 RESID 97 (L): C 174.835 174.835 176.809 -1.974 RESID 97 (L): CA 54.433 54.433 56.172 -1.739 RESID 97 (L): CB 39.082 39.082 42.512 -3.430 RESID 97 (L): H 8.027 8.027 7.894 0.133 RESID 98 (L): N 118.769 118.769 118.049 0.720 RESID 98 (L): HA 3.364 3.364 4.423 -1.059 RESID 98 (L): C 177.586 177.586 178.130 -0.544 RESID 98 (L): CA 57.219 57.219 57.865 -0.646 RESID 98 (L): CB 39.100 39.100 41.461 -2.361 RESID 98 (L): H 7.798 7.798 8.018 -0.220 RESID 99 (K): N 117.567 117.567 119.808 -2.241 RESID 99 (K): HA 3.416 3.416 3.963 -0.547 RESID 99 (K): C 177.639 177.639 178.868 -1.229 RESID 99 (K): CA 60.833 60.833 59.622 1.211 RESID 99 (K): CB 32.044 32.044 31.906 0.138 RESID 99 (K): H 7.603 7.603 8.568 -0.965 RESID 100 (Q): N 114.564 114.564 118.404 -3.840 RESID 100 (Q): HA 3.812 3.812 4.180 -0.368 RESID 100 (Q): C 178.165 178.165 177.916 0.249 RESID 100 (Q): CA 58.784 58.784 58.469 0.315 RESID 100 (Q): CB 27.483 27.483 28.946 -1.463 RESID 100 (Q): H 7.625 7.625 7.630 -0.005 RESID 101 (A): N 121.499 121.499 123.059 -1.560 RESID 101 (A): HA 3.288 3.288 4.165 -0.877 RESID 101 (A): C 178.865 178.865 179.723 -0.858 RESID 101 (A): CA 54.964 54.964 54.879 0.085 RESID 101 (A): CB 17.861 17.861 18.458 -0.597 RESID 101 (A): H 7.355 7.355 7.496 -0.141 RESID 102 (L): N 115.061 115.061 119.218 -4.157 RESID 102 (L): HA 4.766 4.766 4.165 0.601 RESID 102 (L): C 179.324 179.324 178.427 0.897 RESID 102 (L): CA 57.496 57.496 57.366 0.130 RESID 102 (L): CB 41.728 41.728 42.620 -0.892 RESID 102 (L): H 7.941 7.941 8.685 -0.744 RESID 103 (L): N 115.920 115.920 119.021 -3.101 RESID 103 (L): HA 4.837 4.837 4.162 0.675 RESID 103 (L): C 178.500 178.500 179.087 -0.587 RESID 103 (L): CA 54.889 54.889 57.243 -2.354 RESID 103 (L): CB 43.766 43.766 41.266 2.500 RESID 103 (L): H 8.266 8.266 7.661 0.605 RESID 105 (L): HA 4.635 4.635 4.103 0.532 RESID 105 (L): C 175.743 175.743 178.633 -2.890 RESID 105 (L): CA 58.097 58.097 58.663 -0.566 RESID 105 (L): CB 38.778 38.778 40.627 -1.849 RESID 106 (H): N 122.167 122.167 118.862 3.305 RESID 106 (H): HA 4.266 4.266 4.299 -0.033 RESID 106 (H): CA 57.114 57.114 60.669 -3.555 RESID 106 (H): CB 30.125 30.125 29.981 0.144 RESID 106 (H): H 8.252 8.252 7.913 0.339 RESID 107 (N): C 179.694 179.694 177.366 2.328 RESID 107 (N): CA 58.331 58.331 57.281 1.050 RESID 107 (N): CB 41.997 41.997 38.600 3.397 RESID 108 (D): N 122.462 122.462 120.176 2.286 RESID 108 (D): C 179.328 179.328 177.912 1.416 RESID 108 (D): CA 57.689 57.689 57.042 0.646 RESID 108 (D): CB 42.040 42.040 40.980 1.060 RESID 108 (D): H 8.174 8.174 7.976 0.198 RESID 109 (L): N 115.664 115.664 118.100 -2.436 RESID 109 (L): HA 4.852 4.852 4.153 0.699 RESID 109 (L): C 178.510 178.510 178.397 0.113 RESID 109 (L): CA 55.154 55.154 57.778 -2.624 RESID 109 (L): CB 44.148 44.148 42.583 1.565 RESID 109 (L): H 8.380 8.380 7.420 0.960 RESID 110 (H): N 118.905 118.905 116.282 2.623 RESID 110 (H): HA 3.910 3.910 4.416 -0.506 RESID 110 (H): C 176.152 176.152 176.131 0.021 RESID 110 (H): CA 61.012 61.012 58.164 2.848 RESID 110 (H): CB 28.112 28.112 29.819 -1.706 RESID 110 (H): H 8.518 8.518 8.202 0.316 RESID 111 (E): N 117.923 117.923 117.637 0.286 RESID 111 (E): HA 3.731 3.731 4.397 -0.666 RESID 111 (E): C 176.596 176.596 176.379 0.217 RESID 111 (E): CA 58.394 58.394 57.127 1.267 RESID 111 (E): CB 29.044 29.044 29.382 -0.338 RESID 111 (E): H 8.018 8.018 7.997 0.021 RESID 112 (Y): N 114.607 114.607 117.350 -2.743 RESID 112 (Y): HA 4.437 4.437 4.544 -0.107 RESID 112 (Y): C 174.448 174.448 176.495 -2.047 RESID 112 (Y): CA 57.772 57.772 59.787 -2.015 RESID 112 (Y): CB 39.987 39.987 40.940 -0.952 RESID 112 (Y): H 7.905 7.905 7.542 0.363 RESID 113 (V): N 118.003 118.003 120.405 -2.402 RESID 113 (V): HA 4.106 4.106 4.155 -0.049 RESID 113 (V): C 175.134 175.134 175.251 -0.117 RESID 113 (V): CA 62.687 62.687 61.404 1.283 RESID 113 (V): CB 34.228 34.228 31.169 3.059 RESID 113 (V): H 6.976 6.976 7.876 -0.900 N HA C CA CB H RESID 28 (K): -5.404 0.631 0.692 -0.238 2.116 -0.367 RESID 29 (Q): -0.675 0.078 0.755 0.675 -0.275 0.963 RESID 30 (E): 0.959 -1.059 -1.630 1.501 -1.821 0.617 RESID 31 (L): 5.350 -0.459 -4.261 -0.416 -1.204 0.507 RESID 32 (I): -1.620 1.424 0.629 -2.128 -1.413 0.322 RESID 33 (L): ----- -0.735 4.944 5.340 -3.553 ----- RESID 34 (V): 6.384 -0.486 3.905 4.677 4.026 -0.353 RESID 35 (L): -7.207 -0.199 -0.311 2.688 -0.374 -0.388 RESID 36 (K): -4.447 ----- 3.052 3.163 -1.263 -0.833 RESID 37 (G): -1.157 ----- 0.867 2.427 ----- 0.215 RESID 38 (E): -9.430 -0.207 0.050 2.263 -0.386 0.634 RESID 39 (L): -3.720 0.510 -1.109 -2.321 2.152 -1.554 RESID 40 (D): -0.895 -0.027 2.002 -1.385 -0.454 0.546 RESID 41 (L): -3.080 -0.733 -1.254 1.715 -1.657 0.276 RESID 42 (H): -9.817 -0.230 1.866 2.061 0.447 0.141 RESID 43 (S): 3.623 0.375 -0.235 -0.740 3.348 -0.715 RESID 44 (K): 0.750 ----- 0.048 1.039 -2.384 0.236 RESID 45 (N): 0.073 0.095 0.334 -0.115 0.668 0.058 RESID 46 (M): -0.143 0.310 1.509 -3.828 -2.311 -0.877 RESID 47 (K): 3.604 -0.070 0.305 0.924 0.033 0.554 RESID 48 (N): -0.848 -0.600 0.555 0.511 -0.254 0.153 RESID 49 (V): 0.698 0.113 -0.791 0.124 0.820 0.162 RESID 50 (I): 1.796 0.955 2.449 -6.793 2.523 0.717 RESID 51 (N): -0.939 -0.384 0.832 0.025 0.093 0.381 RESID 52 (N): 0.006 -0.070 -0.601 0.840 0.030 0.204 RESID 53 (A): -0.032 0.494 1.487 -0.088 -0.453 -1.050 RESID 54 (K): 0.512 -0.170 -0.516 0.614 -0.321 0.745 RESID 55 (K): 0.106 -0.072 0.578 0.945 -0.145 0.556 RESID 56 (N): 0.992 0.158 2.028 0.357 -1.038 0.454 RESID 57 (L): 1.141 0.420 -0.583 -0.713 0.636 0.392 RESID 58 (E): 1.535 -0.021 -1.742 1.817 1.248 0.685 RESID 59 (K): -0.537 0.508 -0.717 1.008 0.688 0.873 RESID 60 (Y): 1.379 -0.084 0.245 2.682 0.145 0.304 RESID 61 (F): -1.006 -0.012 1.157 1.565 -1.142 0.522 RESID 62 (K): -0.184 0.038 0.621 0.214 0.249 0.030 RESID 63 (E): -1.176 -0.335 -0.533 0.381 -1.197 -0.338 RESID 64 (H): -3.851 -0.251 -0.877 2.799 1.391 -0.896 RESID 65 (F): 3.093 1.122 0.932 -1.829 3.452 0.245 RESID 66 (K): 5.248 -0.457 2.714 3.715 -3.047 1.003 RESID 67 (E): -3.998 -0.101 -1.660 -0.863 -1.470 0.193 RESID 68 (F): 4.682 0.055 0.348 0.510 2.463 -0.355 RESID 69 (D): 8.445 -0.173 -0.790 0.985 -1.352 -0.015 RESID 70 (K): -7.211 -0.288 0.825 1.155 -1.841 -0.908 RESID 71 (I): 3.910 0.296 0.512 -1.271 -1.810 1.182 RESID 72 (S): 2.181 -0.073 -0.575 0.483 -0.211 0.460 RESID 73 (Y): -0.562 0.774 -0.346 -0.368 1.241 -0.017 RESID 74 (D): -1.019 0.231 0.969 0.049 1.090 1.133 RESID 75 (I): ----- -0.329 3.339 -0.264 -1.302 -0.687 RESID 76 (S): 2.673 0.742 1.296 -0.181 -0.604 0.333 RESID 77 (T): 1.943 0.794 -0.857 -4.299 2.143 0.264 RESID 78 (P): ----- ----- 2.366 -0.756 0.611 ----- RESID 79 (I): 8.028 0.303 2.025 5.302 0.628 0.728 RESID 80 (N): 0.242 0.134 4.683 2.914 0.436 0.726 RESID 81 (F): 10.554 ----- 0.693 -3.068 -0.863 1.463 RESID 82 (L): -3.826 0.500 -1.283 -0.711 0.164 1.514 RESID 83 (C): 0.233 0.575 1.467 -0.704 -0.975 0.476 RESID 84 (I): -3.005 0.077 0.748 0.733 0.955 1.402 RESID 85 (F): -2.686 0.281 -0.007 1.734 0.114 -0.383 RESID 86 (I): 1.044 0.166 0.242 -1.923 -1.643 0.971 RESID 87 (P): ----- 0.216 2.190 -0.274 1.073 ----- RESID 88 (T): -6.003 -0.240 2.549 -1.304 -5.913 -0.455 RESID 89 (L): -1.788 -0.428 -1.462 -1.874 -0.594 -0.886 RESID 90 (F): -3.137 1.452 1.035 -4.045 0.832 -0.589 RESID 91 (D): 6.891 0.508 0.618 -2.458 2.376 1.635 RESID 92 (M): -4.265 -0.035 0.580 1.803 -0.847 0.443 RESID 93 (N): -1.619 -0.005 2.004 2.375 0.620 0.592 RESID 94 (N): 1.615 0.909 2.716 -0.847 0.687 -0.068 RESID 95 (M): 4.014 0.233 3.549 1.851 0.499 -0.383 RESID 96 (D): -3.301 -0.298 1.237 1.138 -1.807 -0.304 RESID 97 (L): -5.899 0.041 -1.974 -1.739 -3.430 0.133 RESID 98 (L): 0.720 -1.059 -0.544 -0.646 -2.361 -0.220 RESID 99 (K): -2.241 -0.547 -1.229 1.211 0.138 -0.965 RESID 100 (Q): -3.840 -0.368 0.249 0.315 -1.463 -0.005 RESID 101 (A): -1.560 -0.877 -0.858 0.085 -0.597 -0.141 RESID 102 (L): -4.157 0.601 0.897 0.130 -0.892 -0.744 RESID 103 (L): -3.101 0.675 -0.587 -2.354 2.500 0.605 RESID 105 (L): ----- 0.532 -2.890 -0.566 -1.849 ----- RESID 106 (H): 3.305 -0.033 ----- -3.555 0.144 0.339 RESID 107 (N): ----- ----- 2.328 1.050 3.397 ----- RESID 108 (D): 2.286 ----- 1.416 0.646 1.060 0.198 RESID 109 (L): -2.436 0.699 0.113 -2.624 1.565 0.960 RESID 110 (H): 2.623 -0.506 0.021 2.848 -1.706 0.316 RESID 111 (E): 0.286 -0.666 0.217 1.267 -0.338 0.021 RESID 112 (Y): -2.743 -0.107 -2.047 -2.015 -0.952 0.363 RESID 113 (V): -2.402 -0.049 -0.117 1.283 3.059 -0.900 DATA CS_STAT_INFO N RMS: 3.822 ppm Count: 79 Average Difference: 0.304 +/- 3.834 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 79 Average Difference: -0.070 +/- 0.512 ppm DATA CS_STAT_INFO C RMS: 1.695 ppm Count: 85 Average Difference: -0.537 +/- 1.617 ppm DATA CS_STAT_INFO CA RMS: 2.088 ppm Count: 86 Average Difference: -0.182 +/- 2.092 ppm DATA CS_STAT_INFO CB RMS: 1.713 ppm Count: 85 Average Difference: 0.079 +/- 1.721 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 80 Average Difference: -0.169 +/- 0.658 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.088 0.251 RESID 27 (S): C 175.743 175.743 173.548 2.195 RESID 27 (S): CA 60.497 60.497 61.073 -0.576 RESID 27 (S): CB 63.659 63.659 62.425 1.234 RESID 28 (K): N 118.099 118.099 124.114 -6.015 RESID 28 (K): HA 5.218 5.218 4.702 0.516 RESID 28 (K): C 175.699 175.699 175.259 0.440 RESID 28 (K): CA 55.545 55.545 55.711 -0.166 RESID 28 (K): CB 35.913 35.913 34.685 1.228 RESID 28 (K): H 7.785 7.785 8.332 -0.547 RESID 29 (Q): N 122.481 122.481 122.944 -0.463 RESID 29 (Q): HA 4.738 4.738 4.510 0.228 RESID 29 (Q): C 174.277 174.277 173.652 0.625 RESID 29 (Q): CA 55.525 55.525 55.068 0.457 RESID 29 (Q): CB 32.870 32.870 32.971 -0.101 RESID 29 (Q): H 9.283 9.283 8.352 0.931 RESID 30 (E): N 122.881 122.881 121.599 1.282 RESID 30 (E): HA 4.276 4.276 4.368 -0.092 RESID 30 (E): C 173.313 173.313 174.702 -1.389 RESID 30 (E): CA 55.954 55.954 54.621 1.333 RESID 30 (E): CB 31.054 31.054 31.004 0.050 RESID 30 (E): H 9.188 9.188 8.361 0.827 RESID 31 (L): N 130.328 130.328 126.743 3.585 RESID 31 (L): HA 4.293 4.293 4.539 -0.246 RESID 31 (L): C 171.909 171.909 175.794 -3.885 RESID 31 (L): CA 53.281 53.281 54.100 -0.819 RESID 31 (L): CB 42.450 42.450 42.097 0.353 RESID 31 (L): H 9.016 9.016 8.466 0.550 RESID 32 (I): N 120.632 120.632 121.132 -0.500 RESID 32 (I): HA 5.528 5.528 4.958 0.570 RESID 32 (I): C 175.735 175.735 175.237 0.498 RESID 32 (I): CA 59.224 59.224 59.994 -0.770 RESID 32 (I): CB 36.625 36.625 39.037 -2.412 RESID 32 (I): H 8.738 8.738 7.904 0.834 RESID 33 (L): HA 3.997 3.997 4.555 -0.558 RESID 33 (L): C 180.030 180.030 174.866 5.164 RESID 33 (L): CA 58.333 58.333 54.650 3.683 RESID 33 (L): CB 41.433 41.433 45.037 -3.604 RESID 34 (V): N 124.025 124.025 116.610 7.415 RESID 34 (V): HA 3.617 3.617 3.855 -0.238 RESID 34 (V): C 178.222 178.222 174.656 3.566 RESID 34 (V): CA 66.122 66.122 63.607 2.515 RESID 34 (V): CB 37.942 37.942 31.809 6.133 RESID 34 (V): H 7.751 7.751 8.504 -0.753 RESID 35 (L): N 120.009 120.009 127.352 -7.343 RESID 35 (L): HA 4.276 4.276 4.699 -0.423 RESID 35 (L): C 175.855 175.855 177.826 -1.971 RESID 35 (L): CA 57.375 57.375 53.706 3.669 RESID 35 (L): CB 43.089 43.089 44.826 -1.737 RESID 35 (L): H 7.532 7.532 8.042 -0.510 RESID 36 (K): N 115.805 115.805 118.679 -2.874 RESID 36 (K): C 178.903 178.903 177.113 1.790 RESID 36 (K): CA 58.347 58.347 58.542 -0.195 RESID 36 (K): CB 32.903 32.903 31.962 0.941 RESID 36 (K): H 7.501 7.501 9.198 -1.697 RESID 37 (G): N 110.626 110.626 107.891 2.735 RESID 37 (G): C 174.865 174.865 174.056 0.809 RESID 37 (G): CA 47.466 47.466 44.549 2.917 RESID 37 (G): H 8.811 8.811 8.466 0.345 RESID 38 (E): N 116.098 116.098 120.269 -4.171 RESID 38 (E): HA 4.302 4.302 3.940 0.362 RESID 38 (E): C 176.681 176.681 175.574 1.107 RESID 38 (E): CA 57.184 57.184 56.444 0.740 RESID 38 (E): CB 28.829 28.829 30.298 -1.469 RESID 38 (E): H 8.763 8.763 8.357 0.406 RESID 39 (L): N 119.439 119.439 120.810 -1.371 RESID 39 (L): HA 4.266 4.266 4.028 0.238 RESID 39 (L): C 176.016 176.016 174.647 1.369 RESID 39 (L): CA 54.725 54.725 55.434 -0.709 RESID 39 (L): CB 43.602 43.602 42.169 1.433 RESID 39 (L): H 7.167 7.167 8.225 -1.058 RESID 40 (D): N 120.105 120.105 122.575 -2.470 RESID 40 (D): HA 4.728 4.728 4.855 -0.127 RESID 40 (D): C 178.198 178.198 177.663 0.535 RESID 40 (D): CA 52.190 52.190 53.535 -1.345 RESID 40 (D): CB 40.557 40.557 41.848 -1.291 RESID 40 (D): H 8.596 8.596 8.123 0.473 RESID 41 (L): N 125.023 125.023 117.790 7.233 RESID 41 (L): HA 3.753 3.753 3.983 -0.230 RESID 41 (L): C 175.113 175.113 176.641 -1.528 RESID 41 (L): CA 56.667 56.667 57.016 -0.349 RESID 41 (L): CB 39.849 39.849 41.495 -1.646 RESID 41 (L): H 9.029 9.029 8.472 0.557 RESID 42 (H): N 113.184 113.184 120.026 -6.842 RESID 42 (H): HA 4.524 4.524 4.737 -0.213 RESID 42 (H): C 175.855 175.855 174.094 1.761 RESID 42 (H): CA 55.916 55.916 55.362 0.554 RESID 42 (H): CB 30.137 30.137 30.424 -0.287 RESID 42 (H): H 8.065 8.065 8.328 -0.263 RESID 43 (S): N 116.013 116.013 120.281 -4.268 RESID 43 (S): HA 4.524 4.524 4.632 -0.108 RESID 43 (S): C 174.426 174.426 175.275 -0.849 RESID 43 (S): CA 58.206 58.206 58.036 0.170 RESID 43 (S): CB 65.517 65.517 64.555 0.962 RESID 43 (S): H 7.511 7.511 8.545 -1.034 RESID 44 (K): N 123.332 123.332 125.016 -1.684 RESID 44 (K): C 177.791 177.791 177.466 0.325 RESID 44 (K): CA 59.456 59.456 58.319 1.137 RESID 44 (K): CB 30.172 30.172 32.620 -2.448 RESID 44 (K): H 8.846 8.846 8.812 0.034 RESID 45 (N): N 118.501 118.501 119.081 -0.580 RESID 45 (N): HA 4.470 4.470 4.415 0.055 RESID 45 (N): C 177.817 177.817 177.427 0.390 RESID 45 (N): CA 56.928 56.928 56.449 0.479 RESID 45 (N): CB 38.404 38.404 37.948 0.456 RESID 45 (N): H 8.545 8.545 8.510 0.035 RESID 46 (M): N 116.171 116.171 116.848 -0.677 RESID 46 (M): HA 4.471 4.471 4.291 0.180 RESID 46 (M): C 178.964 178.964 177.877 1.087 RESID 46 (M): CA 55.467 55.467 58.617 -3.150 RESID 46 (M): CB 29.707 29.707 31.904 -2.197 RESID 46 (M): H 7.379 7.379 8.099 -0.720 RESID 47 (K): N 121.054 121.054 119.302 1.752 RESID 47 (K): HA 3.884 3.884 4.003 -0.119 RESID 47 (K): C 179.310 179.310 178.721 0.589 RESID 47 (K): CA 60.339 60.339 59.320 1.019 RESID 47 (K): CB 31.750 31.750 32.056 -0.306 RESID 47 (K): H 8.450 8.450 7.809 0.641 RESID 48 (N): N 117.137 117.137 117.827 -0.690 RESID 48 (N): HA 3.881 3.881 4.469 -0.588 RESID 48 (N): C 177.733 177.733 177.267 0.466 RESID 48 (N): CA 56.540 56.540 56.551 -0.011 RESID 48 (N): CB 38.333 38.333 38.794 -0.461 RESID 48 (N): H 7.896 7.896 7.933 -0.037 RESID 49 (V): N 121.225 121.225 120.498 0.727 RESID 49 (V): HA 3.679 3.679 3.560 0.119 RESID 49 (V): C 176.675 176.675 177.250 -0.575 RESID 49 (V): CA 66.434 66.434 66.474 -0.040 RESID 49 (V): CB 32.069 32.069 31.282 0.787 RESID 49 (V): H 7.869 7.869 7.436 0.433 RESID 50 (I): N 120.523 120.523 119.845 0.678 RESID 50 (I): HA 4.250 4.250 3.620 0.630 RESID 50 (I): C 179.831 179.831 177.304 2.527 RESID 50 (I): CA 57.940 57.940 64.151 -6.211 RESID 50 (I): CB 40.112 40.112 37.992 2.120 RESID 50 (I): H 8.093 8.093 7.768 0.326 RESID 51 (N): N 117.280 117.280 117.865 -0.585 RESID 51 (N): HA 4.019 4.019 4.464 -0.445 RESID 51 (N): C 178.496 178.496 177.538 0.958 RESID 51 (N): CA 56.612 56.612 56.160 0.452 RESID 51 (N): CB 38.355 38.355 38.130 0.225 RESID 51 (N): H 7.953 7.953 7.744 0.209 RESID 52 (N): N 118.893 118.893 119.360 -0.467 RESID 52 (N): HA 4.415 4.415 4.431 -0.016 RESID 52 (N): C 176.434 176.434 177.588 -1.154 RESID 52 (N): CA 56.770 56.770 55.992 0.778 RESID 52 (N): CB 38.353 38.353 38.088 0.265 RESID 52 (N): H 8.347 8.347 7.975 0.372 RESID 53 (A): N 122.291 122.291 121.896 0.395 RESID 53 (A): HA 4.514 4.514 3.974 0.540 RESID 53 (A): C 180.689 180.689 178.946 1.743 RESID 53 (A): CA 54.901 54.901 55.375 -0.474 RESID 53 (A): CB 17.901 17.901 18.296 -0.395 RESID 53 (A): H 7.706 7.706 8.755 -1.049 RESID 54 (K): N 119.091 119.091 118.589 0.502 RESID 54 (K): HA 3.837 3.837 4.110 -0.273 RESID 54 (K): C 178.066 178.066 178.947 -0.881 RESID 54 (K): CA 60.306 60.306 59.035 1.270 RESID 54 (K): CB 32.088 32.088 32.059 0.029 RESID 54 (K): H 8.375 8.375 7.414 0.961 RESID 55 (K): N 119.370 119.370 119.186 0.184 RESID 55 (K): HA 3.873 3.873 3.968 -0.095 RESID 55 (K): C 179.819 179.819 179.190 0.629 RESID 55 (K): CA 60.286 60.286 59.693 0.593 RESID 55 (K): CB 31.990 31.990 32.289 -0.299 RESID 55 (K): H 8.259 8.259 7.695 0.564 RESID 56 (N): N 119.303 119.303 118.614 0.689 RESID 56 (N): HA 4.409 4.409 4.250 0.159 RESID 56 (N): C 178.899 178.899 177.288 1.611 RESID 56 (N): CA 55.740 55.740 56.362 -0.622 RESID 56 (N): CB 37.103 37.103 38.587 -1.484 RESID 56 (N): H 8.235 8.235 7.842 0.393 RESID 57 (L): N 123.252 123.252 121.712 1.540 RESID 57 (L): HA 4.682 4.682 4.355 0.327 RESID 57 (L): C 178.541 178.541 179.633 -1.092 RESID 57 (L): CA 58.199 58.199 58.733 -0.534 RESID 57 (L): CB 42.626 42.626 42.223 0.403 RESID 57 (L): H 8.210 8.210 8.217 -0.007 RESID 58 (E): N 118.795 118.795 117.492 1.303 RESID 58 (E): HA 4.003 4.003 3.995 0.007 RESID 58 (E): C 177.333 177.333 178.833 -1.500 RESID 58 (E): CA 61.145 61.145 59.409 1.736 RESID 58 (E): CB 30.312 30.312 29.251 1.061 RESID 58 (E): H 8.846 8.846 8.112 0.734 RESID 59 (K): N 118.325 118.325 119.217 -0.892 RESID 59 (K): HA 4.475 4.475 3.930 0.545 RESID 59 (K): C 178.428 178.428 179.290 -0.862 RESID 59 (K): CA 60.145 60.145 59.405 0.740 RESID 59 (K): CB 32.688 32.688 32.137 0.551 RESID 59 (K): H 8.373 8.373 7.790 0.583 RESID 60 (Y): N 119.345 119.345 117.965 1.380 RESID 60 (Y): HA 4.327 4.327 4.330 -0.003 RESID 60 (Y): C 178.899 178.899 178.546 0.353 RESID 60 (Y): CA 62.394 62.394 60.145 2.249 RESID 60 (Y): CB 38.294 38.294 38.292 0.002 RESID 60 (Y): H 7.532 7.532 7.382 0.150 RESID 61 (F): N 118.931 118.931 120.339 -1.408 RESID 61 (F): HA 4.328 4.328 4.651 -0.323 RESID 61 (F): C 178.450 178.450 177.851 0.599 RESID 61 (F): CA 62.394 62.394 59.425 2.969 RESID 61 (F): CB 37.923 37.923 39.294 -1.371 RESID 61 (F): H 8.607 8.607 8.071 0.536 RESID 62 (K): N 118.337 118.337 119.539 -1.202 RESID 62 (K): HA 4.302 4.302 4.344 -0.042 RESID 62 (K): C 178.333 178.333 177.677 0.656 RESID 62 (K): CA 59.311 59.311 59.079 0.232 RESID 62 (K): CB 32.849 32.849 32.772 0.077 RESID 62 (K): H 8.615 8.615 8.596 0.019 RESID 63 (E): N 116.360 116.360 116.993 -0.633 RESID 63 (E): HA 3.926 3.926 4.330 -0.404 RESID 63 (E): C 177.317 177.317 177.884 -0.567 RESID 63 (E): CA 58.316 58.316 57.986 0.330 RESID 63 (E): CB 29.356 29.356 30.955 -1.599 RESID 63 (E): H 7.547 7.547 7.972 -0.425 RESID 64 (H): N 113.580 113.580 115.445 -1.865 RESID 64 (H): HA 4.421 4.421 4.663 -0.242 RESID 64 (H): C 173.911 173.911 175.012 -1.101 RESID 64 (H): CA 58.082 58.082 54.909 3.173 RESID 64 (H): CB 31.835 31.835 30.748 1.087 RESID 64 (H): H 7.013 7.013 7.786 -0.773 RESID 65 (F): N 119.434 119.434 117.920 1.514 RESID 65 (F): HA 4.936 4.936 4.464 0.472 RESID 65 (F): C 175.232 175.232 175.433 -0.201 RESID 65 (F): CA 57.223 57.223 60.072 -2.849 RESID 65 (F): CB 40.362 40.362 39.297 1.065 RESID 65 (F): H 8.340 8.340 7.681 0.659 RESID 66 (K): N 123.217 123.217 116.201 7.016 RESID 66 (K): HA 4.288 4.288 3.385 0.903 RESID 66 (K): C 177.685 177.685 174.065 3.620 RESID 66 (K): CA 58.798 58.798 57.112 1.686 RESID 66 (K): CB 32.473 32.473 32.861 -0.388 RESID 66 (K): H 8.590 8.590 7.976 0.614 RESID 67 (E): N 117.085 117.085 119.318 -2.233 RESID 67 (E): HA 4.361 4.361 4.144 0.217 RESID 67 (E): C 175.770 175.770 175.697 0.073 RESID 67 (E): CA 56.364 56.364 56.024 0.340 RESID 67 (E): CB 29.103 29.103 29.901 -0.798 RESID 67 (E): H 8.969 8.969 8.202 0.767 RESID 68 (F): N 121.127 121.127 123.536 -2.409 RESID 68 (F): HA 4.272 4.272 4.481 -0.209 RESID 68 (F): C 173.621 173.621 173.555 0.066 RESID 68 (F): CA 59.096 59.096 57.553 1.544 RESID 68 (F): CB 40.772 40.772 42.929 -2.157 RESID 68 (F): H 7.752 7.752 8.132 -0.380 RESID 69 (D): N 125.720 125.720 117.750 7.970 RESID 69 (D): HA 4.603 4.603 4.184 0.419 RESID 69 (D): C 173.387 173.387 174.865 -1.478 RESID 69 (D): CA 54.881 54.881 54.692 0.189 RESID 69 (D): CB 41.806 41.806 39.589 2.217 RESID 69 (D): H 7.767 7.767 8.522 -0.755 RESID 70 (K): N 115.004 115.004 122.088 -7.084 RESID 70 (K): HA 4.449 4.449 4.666 -0.217 RESID 70 (K): C 175.841 175.841 175.297 0.544 RESID 70 (K): CA 55.486 55.486 54.448 1.038 RESID 70 (K): CB 34.781 34.781 35.886 -1.105 RESID 70 (K): H 7.305 7.305 7.937 -0.632 RESID 71 (I): N 122.809 122.809 121.786 1.023 RESID 71 (I): HA 4.709 4.709 4.361 0.348 RESID 71 (I): C 175.120 175.120 174.104 1.016 RESID 71 (I): CA 59.252 59.252 61.116 -1.864 RESID 71 (I): CB 39.302 39.302 40.369 -1.067 RESID 71 (I): H 9.522 9.522 8.429 1.093 RESID 72 (S): N 121.741 121.741 126.366 -4.625 RESID 72 (S): HA 4.920 4.920 4.905 0.015 RESID 72 (S): C 172.157 172.157 173.099 -0.942 RESID 72 (S): CA 57.730 57.730 57.640 0.090 RESID 72 (S): CB 65.634 65.634 63.869 1.765 RESID 72 (S): H 8.760 8.760 8.278 0.482 RESID 73 (Y): N 118.245 118.245 123.427 -5.182 RESID 73 (Y): HA 5.721 5.721 4.900 0.821 RESID 73 (Y): C 173.231 173.231 174.458 -1.227 RESID 73 (Y): CA 56.230 56.230 55.958 0.272 RESID 73 (Y): CB 42.383 42.383 40.237 2.146 RESID 73 (Y): H 8.275 8.275 8.578 -0.303 RESID 74 (D): N 120.379 120.379 120.920 -0.541 RESID 74 (D): HA 5.055 5.055 4.746 0.309 RESID 74 (D): C 174.827 174.827 173.833 0.994 RESID 74 (D): CA 53.601 53.601 53.326 0.275 RESID 74 (D): CB 45.640 45.640 44.868 0.771 RESID 74 (D): H 9.332 9.332 8.263 1.069 RESID 75 (I): HA 4.584 4.584 5.137 -0.553 RESID 75 (I): C 177.411 177.411 174.586 2.825 RESID 75 (I): CA 59.209 59.209 59.684 -0.475 RESID 75 (I): CB 40.768 40.768 41.111 -0.343 RESID 75 (I): H 7.501 7.501 8.316 -0.815 RESID 76 (S): N 117.836 117.836 120.858 -3.022 RESID 76 (S): HA 5.450 5.450 4.901 0.549 RESID 76 (S): C 173.767 173.767 173.037 0.730 RESID 76 (S): CA 57.758 57.758 56.747 1.011 RESID 76 (S): CB 64.462 64.462 65.003 -0.541 RESID 76 (S): H 9.050 9.050 8.480 0.570 RESID 77 (T): N 117.435 117.435 113.414 4.021 RESID 77 (T): HA 4.959 4.959 4.138 0.821 RESID 77 (T): C 172.636 172.636 173.574 -0.938 RESID 77 (T): CA 58.870 58.870 62.241 -3.371 RESID 77 (T): CB 69.935 69.935 68.179 1.756 RESID 77 (T): H 8.601 8.601 8.194 0.407 RESID 78 (P): C 179.328 179.328 177.322 2.006 RESID 78 (P): CA 63.483 63.483 64.721 -1.238 RESID 78 (P): CB 32.162 32.162 31.610 0.552 RESID 79 (I): N 120.707 120.707 113.396 7.311 RESID 79 (I): HA 4.621 4.621 3.776 0.845 RESID 79 (I): C 177.212 177.212 174.576 2.636 RESID 79 (I): CA 65.921 65.921 61.274 4.647 RESID 79 (I): CB 37.468 37.468 36.885 0.583 RESID 79 (I): H 8.227 8.227 7.226 1.001 RESID 80 (N): N 118.168 118.168 116.879 1.289 RESID 80 (N): HA 4.430 4.430 4.228 0.202 RESID 80 (N): C 178.172 178.172 173.384 4.788 RESID 80 (N): CA 56.763 56.763 53.862 2.901 RESID 80 (N): CB 38.087 38.087 36.800 1.287 RESID 80 (N): H 8.466 8.466 7.678 0.788 RESID 81 (F): N 129.059 129.059 117.977 11.082 RESID 81 (F): C 174.016 174.016 175.303 -1.287 RESID 81 (F): CA 54.819 54.819 55.523 -0.704 RESID 81 (F): CB 39.773 39.773 41.831 -2.058 RESID 81 (F): H 9.152 9.152 8.289 0.863 RESID 82 (L): N 124.640 124.640 122.513 2.127 RESID 82 (L): HA 4.993 4.993 4.658 0.335 RESID 82 (L): C 173.695 173.695 175.231 -1.536 RESID 82 (L): CA 53.750 53.750 54.466 -0.716 RESID 82 (L): CB 44.936 44.936 42.913 2.023 RESID 82 (L): H 9.147 9.147 8.362 0.785 RESID 83 (C): N 126.066 126.066 126.761 -0.695 RESID 83 (C): HA 5.238 5.238 4.669 0.569 RESID 83 (C): C 173.733 173.733 173.640 0.093 RESID 83 (C): CA 56.361 56.361 58.199 -1.838 RESID 83 (C): CB 28.374 28.374 26.917 1.457 RESID 83 (C): H 9.065 9.065 8.656 0.409 RESID 84 (I): N 126.110 126.110 126.125 -0.015 RESID 84 (I): HA 4.359 4.359 4.304 0.055 RESID 84 (I): C 174.745 174.745 174.236 0.509 RESID 84 (I): CA 60.519 60.519 61.256 -0.737 RESID 84 (I): CB 40.358 40.358 38.792 1.566 RESID 84 (I): H 9.426 9.426 8.382 1.044 RESID 85 (F): N 126.315 126.315 128.256 -1.941 RESID 85 (F): HA 5.019 5.019 4.918 0.101 RESID 85 (F): C 175.358 175.358 174.166 1.192 RESID 85 (F): CA 57.731 57.731 56.726 1.005 RESID 85 (F): CB 38.742 38.742 40.801 -2.059 RESID 85 (F): H 8.337 8.337 8.621 -0.284 RESID 86 (I): N 126.561 126.561 125.491 1.070 RESID 86 (I): HA 4.903 4.903 4.531 0.372 RESID 86 (I): C 173.967 173.967 173.663 0.304 RESID 86 (I): CA 55.386 55.386 57.583 -2.197 RESID 86 (I): CB 38.811 38.811 39.893 -1.082 RESID 86 (I): H 9.161 9.161 8.048 1.113 RESID 87 (P): HA 5.022 5.022 4.872 0.149 RESID 87 (P): C 177.938 177.938 175.654 2.284 RESID 87 (P): CA 62.508 62.508 62.306 0.202 RESID 87 (P): CB 32.534 32.534 31.949 0.585 RESID 88 (T): N 113.282 113.282 117.062 -3.780 RESID 88 (T): HA 4.486 4.486 4.554 -0.068 RESID 88 (T): C 176.082 176.082 172.393 3.689 RESID 88 (T): CA 60.306 60.306 61.337 -1.032 RESID 88 (T): CB 66.727 66.727 70.915 -4.188 RESID 88 (T): H 8.003 8.003 8.160 -0.157 RESID 89 (L): N 122.317 122.317 129.062 -6.745 RESID 89 (L): HA 4.009 4.009 4.676 -0.667 RESID 89 (L): C 175.776 175.776 175.880 -0.104 RESID 89 (L): CA 53.969 53.969 53.775 0.194 RESID 89 (L): CB 41.996 41.996 40.164 1.832 RESID 89 (L): H 7.822 7.822 8.755 -0.933 RESID 90 (F): N 114.801 114.801 126.549 -11.748 RESID 90 (F): HA 5.560 5.560 4.297 1.263 RESID 90 (F): C 175.869 175.869 174.755 1.114 RESID 90 (F): CA 55.096 55.096 58.523 -3.427 RESID 90 (F): CB 40.107 40.107 38.328 1.779 RESID 90 (F): H 7.110 7.110 8.229 -1.119 RESID 91 (D): N 127.244 127.244 126.824 0.420 RESID 91 (D): HA 4.557 4.557 4.248 0.309 RESID 91 (D): C 175.684 175.684 176.013 -0.329 RESID 91 (D): CA 52.969 52.969 55.087 -2.118 RESID 91 (D): CB 42.216 42.216 42.175 0.041 RESID 91 (D): H 9.852 9.852 8.413 1.439 RESID 92 (M): N 113.730 113.730 119.444 -5.714 RESID 92 (M): HA 4.278 4.278 4.272 0.006 RESID 92 (M): C 177.571 177.571 177.780 -0.209 RESID 92 (M): CA 58.815 58.815 57.663 1.151 RESID 92 (M): CB 32.010 32.010 33.080 -1.070 RESID 92 (M): H 8.574 8.574 7.772 0.802 RESID 93 (N): N 115.175 115.175 115.462 -0.287 RESID 93 (N): HA 4.749 4.749 4.652 0.097 RESID 93 (N): C 176.300 176.300 175.703 0.597 RESID 93 (N): CA 55.193 55.193 54.291 0.902 RESID 93 (N): CB 39.426 39.426 38.334 1.092 RESID 93 (N): H 8.576 8.576 8.570 0.006 RESID 94 (N): N 119.005 119.005 116.904 2.101 RESID 94 (N): HA 5.191 5.191 4.659 0.532 RESID 94 (N): C 177.230 177.230 174.337 2.893 RESID 94 (N): CA 52.631 52.631 54.792 -2.161 RESID 94 (N): CB 38.093 38.093 37.684 0.409 RESID 94 (N): H 8.049 8.049 8.514 -0.465 RESID 95 (M): N 117.771 117.771 117.543 0.228 RESID 95 (M): HA 4.048 4.048 4.633 -0.585 RESID 95 (M): C 178.005 178.005 174.824 3.181 RESID 95 (M): CA 58.275 58.275 56.437 1.838 RESID 95 (M): CB 32.327 32.327 35.049 -2.722 RESID 95 (M): H 7.489 7.489 8.945 -1.456 RESID 96 (D): N 115.629 115.629 121.419 -5.790 RESID 96 (D): HA 4.603 4.603 4.497 0.106 RESID 96 (D): C 175.593 175.593 175.168 0.425 RESID 96 (D): CA 54.940 54.940 55.232 -0.292 RESID 96 (D): CB 39.445 39.445 40.621 -1.176 RESID 96 (D): H 7.777 7.777 8.381 -0.604 RESID 97 (L): N 116.343 116.343 125.975 -9.632 RESID 97 (L): HA 4.617 4.617 4.513 0.104 RESID 97 (L): C 174.835 174.835 176.225 -1.390 RESID 97 (L): CA 54.433 54.433 54.278 0.155 RESID 97 (L): CB 39.082 39.082 41.049 -1.967 RESID 97 (L): H 8.027 8.027 8.938 -0.911 RESID 98 (L): N 118.769 118.769 122.265 -3.496 RESID 98 (L): HA 3.364 3.364 4.160 -0.796 RESID 98 (L): C 177.586 177.586 177.984 -0.398 RESID 98 (L): CA 57.219 57.219 56.898 0.321 RESID 98 (L): CB 39.100 39.100 42.069 -2.969 RESID 98 (L): H 7.798 7.798 7.677 0.121 RESID 99 (K): N 117.567 117.567 118.889 -1.322 RESID 99 (K): HA 3.416 3.416 3.883 -0.467 RESID 99 (K): C 177.639 177.639 178.617 -0.978 RESID 99 (K): CA 60.833 60.833 59.548 1.285 RESID 99 (K): CB 32.044 32.044 31.829 0.214 RESID 99 (K): H 7.603 7.603 8.517 -0.914 RESID 100 (Q): N 114.564 114.564 117.131 -2.567 RESID 100 (Q): HA 3.812 3.812 4.177 -0.365 RESID 100 (Q): C 178.165 178.165 177.568 0.597 RESID 100 (Q): CA 58.784 58.784 58.180 0.604 RESID 100 (Q): CB 27.483 27.483 28.059 -0.576 RESID 100 (Q): H 7.625 7.625 7.910 -0.285 RESID 101 (A): N 121.499 121.499 123.058 -1.559 RESID 101 (A): HA 3.288 3.288 4.052 -0.764 RESID 101 (A): C 178.865 178.865 179.642 -0.777 RESID 101 (A): CA 54.964 54.964 54.824 0.140 RESID 101 (A): CB 17.861 17.861 18.329 -0.468 RESID 101 (A): H 7.355 7.355 7.406 -0.051 RESID 102 (L): N 115.061 115.061 118.173 -3.112 RESID 102 (L): HA 4.766 4.766 4.077 0.689 RESID 102 (L): C 179.324 179.324 178.992 0.332 RESID 102 (L): CA 57.496 57.496 57.544 -0.048 RESID 102 (L): CB 41.728 41.728 42.202 -0.474 RESID 102 (L): H 7.941 7.941 7.781 0.160 RESID 103 (L): N 115.920 115.920 120.140 -4.220 RESID 103 (L): HA 4.837 4.837 4.172 0.665 RESID 103 (L): C 178.500 178.500 179.240 -0.740 RESID 103 (L): CA 54.889 54.889 58.094 -3.205 RESID 103 (L): CB 43.766 43.766 42.241 1.525 RESID 103 (L): H 8.266 8.266 7.501 0.765 RESID 105 (L): HA 4.635 4.635 4.174 0.461 RESID 105 (L): C 175.743 175.743 178.432 -2.689 RESID 105 (L): CA 58.097 58.097 58.426 -0.329 RESID 105 (L): CB 38.778 38.778 40.575 -1.797 RESID 106 (H): N 122.167 122.167 119.122 3.045 RESID 106 (H): HA 4.266 4.266 4.166 0.100 RESID 106 (H): CA 57.114 57.114 59.236 -2.122 RESID 106 (H): CB 30.125 30.125 30.143 -0.018 RESID 106 (H): H 8.252 8.252 8.271 -0.019 RESID 107 (N): C 179.694 179.694 177.214 2.480 RESID 107 (N): CA 58.331 58.331 56.547 1.784 RESID 107 (N): CB 41.997 41.997 38.186 3.811 RESID 108 (D): N 122.462 122.462 119.009 3.453 RESID 108 (D): C 179.328 179.328 178.261 1.067 RESID 108 (D): CA 57.689 57.689 56.779 0.910 RESID 108 (D): CB 42.040 42.040 41.060 0.980 RESID 108 (D): H 8.174 8.174 7.797 0.377 RESID 109 (L): N 115.664 115.664 117.901 -2.237 RESID 109 (L): HA 4.852 4.852 4.473 0.379 RESID 109 (L): C 178.510 178.510 177.320 1.190 RESID 109 (L): CA 55.154 55.154 55.908 -0.754 RESID 109 (L): CB 44.148 44.148 42.440 1.708 RESID 109 (L): H 8.380 8.380 7.220 1.160 RESID 110 (H): N 118.905 118.905 119.949 -1.044 RESID 110 (H): HA 3.910 3.910 4.190 -0.280 RESID 110 (H): C 176.152 176.152 176.170 -0.018 RESID 110 (H): CA 61.012 61.012 57.879 3.133 RESID 110 (H): CB 28.112 28.112 29.773 -1.661 RESID 110 (H): H 8.518 8.518 8.155 0.363 RESID 111 (E): N 117.923 117.923 117.342 0.581 RESID 111 (E): HA 3.731 3.731 4.015 -0.284 RESID 111 (E): C 176.596 176.596 175.651 0.945 RESID 111 (E): CA 58.394 58.394 58.088 0.306 RESID 111 (E): CB 29.044 29.044 29.585 -0.541 RESID 111 (E): H 8.018 8.018 8.496 -0.478 RESID 112 (Y): N 114.607 114.607 117.464 -2.857 RESID 112 (Y): HA 4.437 4.437 4.564 -0.127 RESID 112 (Y): C 174.448 174.448 175.482 -1.034 RESID 112 (Y): CA 57.772 57.772 59.423 -1.651 RESID 112 (Y): CB 39.987 39.987 41.119 -1.132 RESID 112 (Y): H 7.905 7.905 8.066 -0.161 RESID 113 (V): N 118.003 118.003 122.278 -4.275 RESID 113 (V): HA 4.106 4.106 3.909 0.197 RESID 113 (V): C 175.134 175.134 174.941 0.193 RESID 113 (V): CA 62.687 62.687 63.971 -1.284 RESID 113 (V): CB 34.228 34.228 31.696 2.532 RESID 113 (V): H 6.976 6.976 8.076 -1.100 N HA C CA CB H RESID 28 (K): -6.015 0.516 0.440 -0.166 1.228 -0.547 RESID 29 (Q): -0.463 0.228 0.625 0.457 -0.101 0.931 RESID 30 (E): 1.282 -0.092 -1.389 1.333 0.050 0.827 RESID 31 (L): 3.585 -0.246 -3.885 -0.819 0.353 0.550 RESID 32 (I): -0.500 0.570 0.498 -0.770 -2.412 0.834 RESID 33 (L): ----- -0.558 5.164 3.683 -3.604 ----- RESID 34 (V): 7.415 -0.238 3.566 2.515 6.133 -0.753 RESID 35 (L): -7.343 -0.423 -1.971 3.669 -1.737 -0.510 RESID 36 (K): -2.874 ----- 1.790 -0.195 0.941 -1.697 RESID 37 (G): 2.735 ----- 0.809 2.917 ----- 0.345 RESID 38 (E): -4.171 0.362 1.107 0.740 -1.469 0.406 RESID 39 (L): -1.371 0.238 1.369 -0.709 1.433 -1.058 RESID 40 (D): -2.470 -0.127 0.535 -1.345 -1.291 0.473 RESID 41 (L): 7.233 -0.230 -1.528 -0.349 -1.646 0.557 RESID 42 (H): -6.842 -0.213 1.761 0.554 -0.287 -0.263 RESID 43 (S): -4.268 -0.108 -0.849 0.170 0.962 -1.034 RESID 44 (K): -1.684 ----- 0.325 1.137 -2.448 0.034 RESID 45 (N): -0.580 0.055 0.390 0.479 0.456 0.035 RESID 46 (M): -0.677 0.180 1.087 -3.150 -2.197 -0.720 RESID 47 (K): 1.752 -0.119 0.589 1.019 -0.306 0.641 RESID 48 (N): -0.690 -0.588 0.466 -0.011 -0.461 -0.037 RESID 49 (V): 0.727 0.119 -0.575 -0.040 0.787 0.433 RESID 50 (I): 0.678 0.630 2.527 -6.211 2.120 0.326 RESID 51 (N): -0.585 -0.445 0.958 0.452 0.225 0.209 RESID 52 (N): -0.467 -0.016 -1.154 0.778 0.265 0.372 RESID 53 (A): 0.395 0.540 1.743 -0.474 -0.395 -1.049 RESID 54 (K): 0.502 -0.273 -0.881 1.270 0.029 0.961 RESID 55 (K): 0.184 -0.095 0.629 0.593 -0.299 0.564 RESID 56 (N): 0.689 0.159 1.611 -0.622 -1.484 0.393 RESID 57 (L): 1.540 0.327 -1.092 -0.534 0.403 -0.007 RESID 58 (E): 1.303 0.007 -1.500 1.736 1.061 0.734 RESID 59 (K): -0.892 0.545 -0.862 0.740 0.551 0.583 RESID 60 (Y): 1.380 -0.003 0.353 2.249 0.002 0.150 RESID 61 (F): -1.408 -0.323 0.599 2.969 -1.371 0.536 RESID 62 (K): -1.202 -0.042 0.656 0.232 0.077 0.019 RESID 63 (E): -0.633 -0.404 -0.567 0.330 -1.599 -0.425 RESID 64 (H): -1.865 -0.242 -1.101 3.173 1.087 -0.773 RESID 65 (F): 1.514 0.472 -0.201 -2.849 1.065 0.659 RESID 66 (K): 7.016 0.903 3.620 1.686 -0.388 0.614 RESID 67 (E): -2.233 0.217 0.073 0.340 -0.798 0.767 RESID 68 (F): -2.409 -0.209 0.066 1.544 -2.157 -0.380 RESID 69 (D): 7.970 0.419 -1.478 0.189 2.217 -0.755 RESID 70 (K): -7.084 -0.217 0.544 1.038 -1.105 -0.632 RESID 71 (I): 1.023 0.348 1.016 -1.864 -1.067 1.093 RESID 72 (S): -4.625 0.015 -0.942 0.090 1.765 0.482 RESID 73 (Y): -5.182 0.821 -1.227 0.272 2.146 -0.303 RESID 74 (D): -0.541 0.309 0.994 0.275 0.771 1.069 RESID 75 (I): ----- -0.553 2.825 -0.475 -0.343 -0.815 RESID 76 (S): -3.022 0.549 0.730 1.011 -0.541 0.570 RESID 77 (T): 4.021 0.821 -0.938 -3.371 1.756 0.407 RESID 78 (P): ----- ----- 2.006 -1.238 0.552 ----- RESID 79 (I): 7.311 0.845 2.636 4.647 0.583 1.001 RESID 80 (N): 1.289 0.202 4.788 2.901 1.287 0.788 RESID 81 (F): 11.082 ----- -1.287 -0.704 -2.058 0.863 RESID 82 (L): 2.127 0.335 -1.536 -0.716 2.023 0.785 RESID 83 (C): -0.695 0.569 0.093 -1.838 1.457 0.409 RESID 84 (I): -0.015 0.055 0.509 -0.737 1.566 1.044 RESID 85 (F): -1.941 0.101 1.192 1.005 -2.059 -0.284 RESID 86 (I): 1.070 0.372 0.304 -2.197 -1.082 1.113 RESID 87 (P): ----- 0.149 2.284 0.202 0.585 ----- RESID 88 (T): -3.780 -0.068 3.689 -1.032 -4.188 -0.157 RESID 89 (L): -6.745 -0.667 -0.104 0.194 1.832 -0.933 RESID 90 (F): -11.748 1.263 1.114 -3.427 1.779 -1.119 RESID 91 (D): 0.420 0.309 -0.329 -2.118 0.041 1.439 RESID 92 (M): -5.714 0.006 -0.209 1.151 -1.070 0.802 RESID 93 (N): -0.287 0.097 0.597 0.902 1.092 0.006 RESID 94 (N): 2.101 0.532 2.893 -2.161 0.409 -0.465 RESID 95 (M): 0.228 -0.585 3.181 1.838 -2.722 -1.456 RESID 96 (D): -5.790 0.106 0.425 -0.292 -1.176 -0.604 RESID 97 (L): -9.632 0.104 -1.390 0.155 -1.967 -0.911 RESID 98 (L): -3.496 -0.796 -0.398 0.321 -2.969 0.121 RESID 99 (K): -1.322 -0.467 -0.978 1.285 0.214 -0.914 RESID 100 (Q): -2.567 -0.365 0.597 0.604 -0.576 -0.285 RESID 101 (A): -1.559 -0.764 -0.777 0.140 -0.468 -0.051 RESID 102 (L): -3.112 0.689 0.332 -0.048 -0.474 0.160 RESID 103 (L): -4.220 0.665 -0.740 -3.205 1.525 0.765 RESID 105 (L): ----- 0.461 -2.689 -0.329 -1.797 ----- RESID 106 (H): 3.045 0.100 ----- -2.122 -0.018 -0.019 RESID 107 (N): ----- ----- 2.480 1.784 3.811 ----- RESID 108 (D): 3.453 ----- 1.067 0.910 0.980 0.377 RESID 109 (L): -2.237 0.379 1.190 -0.754 1.708 1.160 RESID 110 (H): -1.044 -0.280 -0.018 3.133 -1.661 0.363 RESID 111 (E): 0.581 -0.284 0.945 0.306 -0.541 -0.478 RESID 112 (Y): -2.857 -0.127 -1.034 -1.651 -1.132 -0.161 RESID 113 (V): -4.275 0.197 0.193 -1.284 2.532 -1.100 DATA CS_STAT_INFO N RMS: 3.973 ppm Count: 79 Average Difference: 0.753 +/- 3.926 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 79 Average Difference: -0.088 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.662 ppm Count: 85 Average Difference: -0.477 +/- 1.601 ppm DATA CS_STAT_INFO CA RMS: 1.765 ppm Count: 86 Average Difference: -0.125 +/- 1.771 ppm DATA CS_STAT_INFO CB RMS: 1.643 ppm Count: 85 Average Difference: 0.028 +/- 1.653 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 80 Average Difference: -0.088 +/- 0.710 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.180 0.159 RESID 27 (S): C 175.743 175.743 173.028 2.715 RESID 27 (S): CA 60.497 60.497 60.323 0.174 RESID 27 (S): CB 63.659 63.659 63.135 0.524 RESID 28 (K): N 118.099 118.099 120.894 -2.795 RESID 28 (K): HA 5.218 5.218 4.564 0.654 RESID 28 (K): C 175.699 175.699 174.982 0.717 RESID 28 (K): CA 55.545 55.545 55.751 -0.206 RESID 28 (K): CB 35.913 35.913 34.265 1.648 RESID 28 (K): H 7.785 7.785 8.017 -0.232 RESID 29 (Q): N 122.481 122.481 121.641 0.840 RESID 29 (Q): HA 4.738 4.738 4.627 0.111 RESID 29 (Q): C 174.277 174.277 173.495 0.782 RESID 29 (Q): CA 55.525 55.525 54.770 0.755 RESID 29 (Q): CB 32.870 32.870 33.849 -0.980 RESID 29 (Q): H 9.283 9.283 8.271 1.012 RESID 30 (E): N 122.881 122.881 120.371 2.510 RESID 30 (E): HA 4.276 4.276 4.895 -0.619 RESID 30 (E): C 173.313 173.313 175.003 -1.690 RESID 30 (E): CA 55.954 55.954 54.682 1.272 RESID 30 (E): CB 31.054 31.054 32.246 -1.192 RESID 30 (E): H 9.188 9.188 8.452 0.736 RESID 31 (L): N 130.328 130.328 125.148 5.180 RESID 31 (L): HA 4.293 4.293 4.674 -0.381 RESID 31 (L): C 171.909 171.909 175.953 -4.044 RESID 31 (L): CA 53.281 53.281 54.099 -0.819 RESID 31 (L): CB 42.450 42.450 44.714 -2.264 RESID 31 (L): H 9.016 9.016 8.734 0.282 RESID 32 (I): N 120.632 120.632 120.673 -0.041 RESID 32 (I): HA 5.528 5.528 4.416 1.112 RESID 32 (I): C 175.735 175.735 174.039 1.696 RESID 32 (I): CA 59.224 59.224 60.497 -1.273 RESID 32 (I): CB 36.625 36.625 39.090 -2.465 RESID 32 (I): H 8.738 8.738 8.099 0.639 RESID 33 (L): HA 3.997 3.997 4.605 -0.608 RESID 33 (L): C 180.030 180.030 174.821 5.209 RESID 33 (L): CA 58.333 58.333 53.380 4.953 RESID 33 (L): CB 41.433 41.433 46.599 -5.166 RESID 34 (V): N 124.025 124.025 117.620 6.405 RESID 34 (V): HA 3.617 3.617 3.612 0.005 RESID 34 (V): C 178.222 178.222 174.603 3.619 RESID 34 (V): CA 66.122 66.122 63.095 3.027 RESID 34 (V): CB 37.942 37.942 31.544 6.398 RESID 34 (V): H 7.751 7.751 8.590 -0.839 RESID 35 (L): N 120.009 120.009 127.869 -7.860 RESID 35 (L): HA 4.276 4.276 4.588 -0.312 RESID 35 (L): C 175.855 175.855 175.833 0.022 RESID 35 (L): CA 57.375 57.375 56.090 1.285 RESID 35 (L): CB 43.089 43.089 43.337 -0.249 RESID 35 (L): H 7.532 7.532 8.541 -1.009 RESID 36 (K): N 115.805 115.805 120.547 -4.742 RESID 36 (K): C 178.903 178.903 175.800 3.103 RESID 36 (K): CA 58.347 58.347 56.875 1.472 RESID 36 (K): CB 32.903 32.903 32.594 0.309 RESID 36 (K): H 7.501 7.501 7.771 -0.270 RESID 37 (G): N 110.626 110.626 112.748 -2.122 RESID 37 (G): C 174.865 174.865 174.018 0.847 RESID 37 (G): CA 47.466 47.466 46.181 1.285 RESID 37 (G): H 8.811 8.811 8.483 0.328 RESID 38 (E): N 116.098 116.098 121.073 -4.975 RESID 38 (E): HA 4.302 4.302 4.570 -0.268 RESID 38 (E): C 176.681 176.681 175.905 0.776 RESID 38 (E): CA 57.184 57.184 56.800 0.383 RESID 38 (E): CB 28.829 28.829 30.419 -1.590 RESID 38 (E): H 8.763 8.763 8.247 0.516 RESID 39 (L): N 119.439 119.439 123.044 -3.605 RESID 39 (L): HA 4.266 4.266 4.427 -0.161 RESID 39 (L): C 176.016 176.016 178.005 -1.989 RESID 39 (L): CA 54.725 54.725 56.073 -1.348 RESID 39 (L): CB 43.602 43.602 43.147 0.455 RESID 39 (L): H 7.167 7.167 8.648 -1.481 RESID 40 (D): N 120.105 120.105 120.286 -0.181 RESID 40 (D): HA 4.728 4.728 4.489 0.238 RESID 40 (D): C 178.198 178.198 176.820 1.378 RESID 40 (D): CA 52.190 52.190 56.135 -3.945 RESID 40 (D): CB 40.557 40.557 41.501 -0.944 RESID 40 (D): H 8.596 8.596 8.324 0.272 RESID 41 (L): N 125.023 125.023 116.263 8.760 RESID 41 (L): HA 3.753 3.753 4.581 -0.828 RESID 41 (L): C 175.113 175.113 175.447 -0.334 RESID 41 (L): CA 56.667 56.667 53.871 2.796 RESID 41 (L): CB 39.849 39.849 43.662 -3.813 RESID 41 (L): H 9.029 9.029 7.721 1.308 RESID 42 (H): N 113.184 113.184 113.624 -0.440 RESID 42 (H): HA 4.524 4.524 4.859 -0.335 RESID 42 (H): C 175.855 175.855 176.252 -0.397 RESID 42 (H): CA 55.916 55.916 55.689 0.227 RESID 42 (H): CB 30.137 30.137 31.144 -1.007 RESID 42 (H): H 8.065 8.065 8.134 -0.069 RESID 43 (S): N 116.013 116.013 115.031 0.982 RESID 43 (S): HA 4.524 4.524 3.950 0.574 RESID 43 (S): C 174.426 174.426 175.914 -1.488 RESID 43 (S): CA 58.206 58.206 60.927 -2.721 RESID 43 (S): CB 65.517 65.517 61.513 4.004 RESID 43 (S): H 7.511 7.511 8.337 -0.826 RESID 44 (K): N 123.332 123.332 121.924 1.408 RESID 44 (K): C 177.791 177.791 178.594 -0.803 RESID 44 (K): CA 59.456 59.456 58.691 0.765 RESID 44 (K): CB 30.172 30.172 32.071 -1.899 RESID 44 (K): H 8.846 8.846 8.404 0.442 RESID 45 (N): N 118.501 118.501 117.262 1.239 RESID 45 (N): HA 4.470 4.470 4.426 0.044 RESID 45 (N): C 177.817 177.817 177.351 0.466 RESID 45 (N): CA 56.928 56.928 56.240 0.688 RESID 45 (N): CB 38.404 38.404 38.045 0.359 RESID 45 (N): H 8.545 8.545 8.516 0.029 RESID 46 (M): N 116.171 116.171 118.050 -1.879 RESID 46 (M): HA 4.471 4.471 4.402 0.069 RESID 46 (M): C 178.964 178.964 178.009 0.955 RESID 46 (M): CA 55.467 55.467 58.932 -3.465 RESID 46 (M): CB 29.707 29.707 32.173 -2.466 RESID 46 (M): H 7.379 7.379 7.837 -0.458 RESID 47 (K): N 121.054 121.054 118.105 2.949 RESID 47 (K): HA 3.884 3.884 4.122 -0.238 RESID 47 (K): C 179.310 179.310 179.203 0.107 RESID 47 (K): CA 60.339 60.339 57.977 2.361 RESID 47 (K): CB 31.750 31.750 31.508 0.242 RESID 47 (K): H 8.450 8.450 7.720 0.730 RESID 48 (N): N 117.137 117.137 118.815 -1.678 RESID 48 (N): HA 3.881 3.881 4.534 -0.653 RESID 48 (N): C 177.733 177.733 177.506 0.227 RESID 48 (N): CA 56.540 56.540 56.243 0.297 RESID 48 (N): CB 38.333 38.333 38.492 -0.159 RESID 48 (N): H 7.896 7.896 8.114 -0.218 RESID 49 (V): N 121.225 121.225 120.045 1.180 RESID 49 (V): HA 3.679 3.679 3.668 0.011 RESID 49 (V): C 176.675 176.675 177.501 -0.826 RESID 49 (V): CA 66.434 66.434 65.759 0.675 RESID 49 (V): CB 32.069 32.069 31.228 0.841 RESID 49 (V): H 7.869 7.869 7.521 0.348 RESID 50 (I): N 120.523 120.523 120.352 0.171 RESID 50 (I): HA 4.250 4.250 3.383 0.867 RESID 50 (I): C 179.831 179.831 176.987 2.844 RESID 50 (I): CA 57.940 57.940 64.411 -6.471 RESID 50 (I): CB 40.112 40.112 37.802 2.310 RESID 50 (I): H 8.093 8.093 7.398 0.695 RESID 51 (N): N 117.280 117.280 117.619 -0.339 RESID 51 (N): HA 4.019 4.019 4.314 -0.295 RESID 51 (N): C 178.496 178.496 177.642 0.854 RESID 51 (N): CA 56.612 56.612 56.852 -0.240 RESID 51 (N): CB 38.355 38.355 38.412 -0.057 RESID 51 (N): H 7.953 7.953 7.791 0.162 RESID 52 (N): N 118.893 118.893 119.283 -0.390 RESID 52 (N): HA 4.415 4.415 4.399 0.016 RESID 52 (N): C 176.434 176.434 177.217 -0.783 RESID 52 (N): CA 56.770 56.770 56.378 0.392 RESID 52 (N): CB 38.353 38.353 38.502 -0.149 RESID 52 (N): H 8.347 8.347 7.817 0.530 RESID 53 (A): N 122.291 122.291 122.056 0.235 RESID 53 (A): HA 4.514 4.514 4.074 0.440 RESID 53 (A): C 180.689 180.689 179.544 1.145 RESID 53 (A): CA 54.901 54.901 54.989 -0.087 RESID 53 (A): CB 17.901 17.901 18.340 -0.439 RESID 53 (A): H 7.706 7.706 8.520 -0.814 RESID 54 (K): N 119.091 119.091 118.378 0.713 RESID 54 (K): HA 3.837 3.837 4.107 -0.270 RESID 54 (K): C 178.066 178.066 178.853 -0.787 RESID 54 (K): CA 60.306 60.306 59.104 1.202 RESID 54 (K): CB 32.088 32.088 32.277 -0.189 RESID 54 (K): H 8.375 8.375 7.623 0.752 RESID 55 (K): N 119.370 119.370 119.878 -0.508 RESID 55 (K): HA 3.873 3.873 3.946 -0.073 RESID 55 (K): C 179.819 179.819 179.140 0.679 RESID 55 (K): CA 60.286 60.286 59.531 0.755 RESID 55 (K): CB 31.990 31.990 32.054 -0.064 RESID 55 (K): H 8.259 8.259 7.703 0.556 RESID 56 (N): N 119.303 119.303 118.127 1.176 RESID 56 (N): HA 4.409 4.409 4.317 0.092 RESID 56 (N): C 178.899 178.899 177.687 1.212 RESID 56 (N): CA 55.740 55.740 56.300 -0.560 RESID 56 (N): CB 37.103 37.103 38.465 -1.362 RESID 56 (N): H 8.235 8.235 7.810 0.425 RESID 57 (L): N 123.252 123.252 121.948 1.304 RESID 57 (L): HA 4.682 4.682 4.368 0.314 RESID 57 (L): C 178.541 178.541 179.806 -1.265 RESID 57 (L): CA 58.199 58.199 58.651 -0.452 RESID 57 (L): CB 42.626 42.626 42.146 0.480 RESID 57 (L): H 8.210 8.210 7.948 0.262 RESID 58 (E): N 118.795 118.795 117.277 1.518 RESID 58 (E): HA 4.003 4.003 4.031 -0.028 RESID 58 (E): C 177.333 177.333 178.991 -1.658 RESID 58 (E): CA 61.145 61.145 59.295 1.850 RESID 58 (E): CB 30.312 30.312 29.030 1.282 RESID 58 (E): H 8.846 8.846 8.329 0.517 RESID 59 (K): N 118.325 118.325 119.935 -1.610 RESID 59 (K): HA 4.475 4.475 3.915 0.560 RESID 59 (K): C 178.428 178.428 179.271 -0.843 RESID 59 (K): CA 60.145 60.145 59.426 0.719 RESID 59 (K): CB 32.688 32.688 32.064 0.624 RESID 59 (K): H 8.373 8.373 7.932 0.441 RESID 60 (Y): N 119.345 119.345 117.072 2.273 RESID 60 (Y): HA 4.327 4.327 4.272 0.055 RESID 60 (Y): C 178.899 178.899 178.242 0.657 RESID 60 (Y): CA 62.394 62.394 60.145 2.249 RESID 60 (Y): CB 38.294 38.294 38.460 -0.166 RESID 60 (Y): H 7.532 7.532 7.511 0.021 RESID 61 (F): N 118.931 118.931 121.024 -2.093 RESID 61 (F): HA 4.328 4.328 4.556 -0.228 RESID 61 (F): C 178.450 178.450 176.920 1.530 RESID 61 (F): CA 62.394 62.394 60.740 1.654 RESID 61 (F): CB 37.923 37.923 39.644 -1.720 RESID 61 (F): H 8.607 8.607 8.128 0.479 RESID 62 (K): N 118.337 118.337 119.094 -0.757 RESID 62 (K): HA 4.302 4.302 4.275 0.027 RESID 62 (K): C 178.333 178.333 177.860 0.473 RESID 62 (K): CA 59.311 59.311 58.887 0.424 RESID 62 (K): CB 32.849 32.849 32.645 0.204 RESID 62 (K): H 8.615 8.615 8.586 0.029 RESID 63 (E): N 116.360 116.360 117.547 -1.187 RESID 63 (E): HA 3.926 3.926 4.282 -0.356 RESID 63 (E): C 177.317 177.317 178.018 -0.701 RESID 63 (E): CA 58.316 58.316 57.877 0.440 RESID 63 (E): CB 29.356 29.356 30.860 -1.504 RESID 63 (E): H 7.547 7.547 7.795 -0.248 RESID 64 (H): N 113.580 113.580 117.238 -3.658 RESID 64 (H): HA 4.421 4.421 4.611 -0.190 RESID 64 (H): C 173.911 173.911 175.270 -1.359 RESID 64 (H): CA 58.082 58.082 55.193 2.889 RESID 64 (H): CB 31.835 31.835 29.705 2.130 RESID 64 (H): H 7.013 7.013 8.046 -1.033 RESID 65 (F): N 119.434 119.434 116.018 3.416 RESID 65 (F): HA 4.936 4.936 4.144 0.792 RESID 65 (F): C 175.232 175.232 174.239 0.993 RESID 65 (F): CA 57.223 57.223 59.065 -1.842 RESID 65 (F): CB 40.362 40.362 37.529 2.833 RESID 65 (F): H 8.340 8.340 8.360 -0.020 RESID 66 (K): N 123.217 123.217 118.483 4.734 RESID 66 (K): HA 4.288 4.288 3.909 0.379 RESID 66 (K): C 177.685 177.685 174.359 3.326 RESID 66 (K): CA 58.798 58.798 54.592 4.206 RESID 66 (K): CB 32.473 32.473 36.063 -3.590 RESID 66 (K): H 8.590 8.590 7.341 1.249 RESID 67 (E): N 117.085 117.085 123.172 -6.087 RESID 67 (E): HA 4.361 4.361 4.633 -0.272 RESID 67 (E): C 175.770 175.770 175.262 0.508 RESID 67 (E): CA 56.364 56.364 56.501 -0.137 RESID 67 (E): CB 29.103 29.103 30.317 -1.214 RESID 67 (E): H 8.969 8.969 8.542 0.427 RESID 68 (F): N 121.127 121.127 122.592 -1.465 RESID 68 (F): HA 4.272 4.272 4.646 -0.374 RESID 68 (F): C 173.621 173.621 173.772 -0.151 RESID 68 (F): CA 59.096 59.096 57.283 1.813 RESID 68 (F): CB 40.772 40.772 42.940 -2.167 RESID 68 (F): H 7.752 7.752 8.393 -0.641 RESID 69 (D): N 125.720 125.720 119.001 6.719 RESID 69 (D): HA 4.603 4.603 4.170 0.432 RESID 69 (D): C 173.387 173.387 174.453 -1.066 RESID 69 (D): CA 54.881 54.881 55.416 -0.535 RESID 69 (D): CB 41.806 41.806 41.358 0.449 RESID 69 (D): H 7.767 7.767 8.604 -0.837 RESID 70 (K): N 115.004 115.004 123.766 -8.762 RESID 70 (K): HA 4.449 4.449 4.635 -0.186 RESID 70 (K): C 175.841 175.841 174.626 1.215 RESID 70 (K): CA 55.486 55.486 54.802 0.684 RESID 70 (K): CB 34.781 34.781 35.470 -0.689 RESID 70 (K): H 7.305 7.305 8.118 -0.813 RESID 71 (I): N 122.809 122.809 120.791 2.018 RESID 71 (I): HA 4.709 4.709 4.298 0.411 RESID 71 (I): C 175.120 175.120 173.638 1.482 RESID 71 (I): CA 59.252 59.252 60.343 -1.091 RESID 71 (I): CB 39.302 39.302 40.663 -1.361 RESID 71 (I): H 9.522 9.522 8.427 1.095 RESID 72 (S): N 121.741 121.741 125.611 -3.870 RESID 72 (S): HA 4.920 4.920 4.895 0.025 RESID 72 (S): C 172.157 172.157 172.636 -0.479 RESID 72 (S): CA 57.730 57.730 56.792 0.938 RESID 72 (S): CB 65.634 65.634 64.455 1.179 RESID 72 (S): H 8.760 8.760 8.291 0.469 RESID 73 (Y): N 118.245 118.245 122.931 -4.686 RESID 73 (Y): HA 5.721 5.721 4.875 0.846 RESID 73 (Y): C 173.231 173.231 174.099 -0.868 RESID 73 (Y): CA 56.230 56.230 55.690 0.540 RESID 73 (Y): CB 42.383 42.383 40.629 1.754 RESID 73 (Y): H 8.275 8.275 8.615 -0.340 RESID 74 (D): N 120.379 120.379 120.896 -0.517 RESID 74 (D): HA 5.055 5.055 4.582 0.473 RESID 74 (D): C 174.827 174.827 173.997 0.830 RESID 74 (D): CA 53.601 53.601 53.102 0.499 RESID 74 (D): CB 45.640 45.640 44.488 1.152 RESID 74 (D): H 9.332 9.332 8.317 1.015 RESID 75 (I): HA 4.584 4.584 4.337 0.247 RESID 75 (I): C 177.411 177.411 175.676 1.735 RESID 75 (I): CA 59.209 59.209 60.439 -1.230 RESID 75 (I): CB 40.768 40.768 40.389 0.380 RESID 75 (I): H 7.501 7.501 8.271 -0.770 RESID 76 (S): N 117.836 117.836 121.009 -3.173 RESID 76 (S): HA 5.450 5.450 4.852 0.598 RESID 76 (S): C 173.767 173.767 174.163 -0.396 RESID 76 (S): CA 57.758 57.758 57.358 0.400 RESID 76 (S): CB 64.462 64.462 64.653 -0.191 RESID 76 (S): H 9.050 9.050 8.714 0.336 RESID 77 (T): N 117.435 117.435 121.273 -3.838 RESID 77 (T): HA 4.959 4.959 4.581 0.378 RESID 77 (T): C 172.636 172.636 175.262 -2.626 RESID 77 (T): CA 58.870 58.870 65.753 -6.883 RESID 77 (T): CB 69.935 69.935 66.792 3.143 RESID 77 (T): H 8.601 8.601 8.870 -0.269 RESID 78 (P): C 179.328 179.328 176.870 2.458 RESID 78 (P): CA 63.483 63.483 65.834 -2.351 RESID 78 (P): CB 32.162 32.162 31.247 0.915 RESID 79 (I): N 120.707 120.707 113.741 6.966 RESID 79 (I): HA 4.621 4.621 4.302 0.319 RESID 79 (I): C 177.212 177.212 174.590 2.622 RESID 79 (I): CA 65.921 65.921 60.483 5.438 RESID 79 (I): CB 37.468 37.468 37.944 -0.476 RESID 79 (I): H 8.227 8.227 7.607 0.620 RESID 80 (N): N 118.168 118.168 116.753 1.415 RESID 80 (N): HA 4.430 4.430 4.342 0.088 RESID 80 (N): C 178.172 178.172 174.099 4.073 RESID 80 (N): CA 56.763 56.763 54.448 2.315 RESID 80 (N): CB 38.087 38.087 36.236 1.851 RESID 80 (N): H 8.466 8.466 8.031 0.435 RESID 81 (F): N 129.059 129.059 117.037 12.022 RESID 81 (F): C 174.016 174.016 173.277 0.739 RESID 81 (F): CA 54.819 54.819 57.498 -2.679 RESID 81 (F): CB 39.773 39.773 42.639 -2.866 RESID 81 (F): H 9.152 9.152 7.563 1.589 RESID 82 (L): N 124.640 124.640 121.380 3.260 RESID 82 (L): HA 4.993 4.993 4.678 0.315 RESID 82 (L): C 173.695 173.695 174.921 -1.226 RESID 82 (L): CA 53.750 53.750 54.086 -0.335 RESID 82 (L): CB 44.936 44.936 45.729 -0.793 RESID 82 (L): H 9.147 9.147 6.931 2.216 RESID 83 (C): N 126.066 126.066 125.239 0.827 RESID 83 (C): HA 5.238 5.238 4.765 0.473 RESID 83 (C): C 173.733 173.733 172.585 1.148 RESID 83 (C): CA 56.361 56.361 57.708 -1.347 RESID 83 (C): CB 28.374 28.374 30.180 -1.806 RESID 83 (C): H 9.065 9.065 8.556 0.509 RESID 84 (I): N 126.110 126.110 128.422 -2.312 RESID 84 (I): HA 4.359 4.359 4.498 -0.139 RESID 84 (I): C 174.745 174.745 174.686 0.059 RESID 84 (I): CA 60.519 60.519 58.907 1.613 RESID 84 (I): CB 40.358 40.358 37.118 3.240 RESID 84 (I): H 9.426 9.426 8.264 1.162 RESID 85 (F): N 126.315 126.315 128.452 -2.137 RESID 85 (F): HA 5.019 5.019 4.693 0.326 RESID 85 (F): C 175.358 175.358 174.825 0.533 RESID 85 (F): CA 57.731 57.731 56.707 1.024 RESID 85 (F): CB 38.742 38.742 38.197 0.545 RESID 85 (F): H 8.337 8.337 8.426 -0.089 RESID 86 (I): N 126.561 126.561 126.723 -0.162 RESID 86 (I): HA 4.903 4.903 4.524 0.379 RESID 86 (I): C 173.967 173.967 173.787 0.180 RESID 86 (I): CA 55.386 55.386 57.773 -2.387 RESID 86 (I): CB 38.811 38.811 39.657 -0.846 RESID 86 (I): H 9.161 9.161 7.842 1.319 RESID 87 (P): HA 5.022 5.022 4.819 0.203 RESID 87 (P): C 177.938 177.938 175.721 2.217 RESID 87 (P): CA 62.508 62.508 62.466 0.042 RESID 87 (P): CB 32.534 32.534 31.913 0.621 RESID 88 (T): N 113.282 113.282 116.476 -3.194 RESID 88 (T): HA 4.486 4.486 4.603 -0.117 RESID 88 (T): C 176.082 176.082 173.276 2.806 RESID 88 (T): CA 60.306 60.306 60.729 -0.423 RESID 88 (T): CB 66.727 66.727 71.352 -4.625 RESID 88 (T): H 8.003 8.003 8.036 -0.033 RESID 89 (L): N 122.317 122.317 127.882 -5.565 RESID 89 (L): HA 4.009 4.009 4.582 -0.573 RESID 89 (L): C 175.776 175.776 176.145 -0.369 RESID 89 (L): CA 53.969 53.969 54.511 -0.542 RESID 89 (L): CB 41.996 41.996 42.916 -0.921 RESID 89 (L): H 7.822 7.822 8.722 -0.900 RESID 90 (F): N 114.801 114.801 117.909 -3.108 RESID 90 (F): HA 5.560 5.560 4.108 1.452 RESID 90 (F): C 175.869 175.869 173.901 1.968 RESID 90 (F): CA 55.096 55.096 58.814 -3.718 RESID 90 (F): CB 40.107 40.107 38.182 1.925 RESID 90 (F): H 7.110 7.110 7.667 -0.557 RESID 91 (D): N 127.244 127.244 123.007 4.237 RESID 91 (D): HA 4.557 4.557 4.034 0.523 RESID 91 (D): C 175.684 175.684 176.034 -0.350 RESID 91 (D): CA 52.969 52.969 54.543 -1.574 RESID 91 (D): CB 42.216 42.216 41.698 0.518 RESID 91 (D): H 9.852 9.852 8.588 1.264 RESID 92 (M): N 113.730 113.730 118.709 -4.979 RESID 92 (M): HA 4.278 4.278 4.210 0.068 RESID 92 (M): C 177.571 177.571 178.522 -0.951 RESID 92 (M): CA 58.815 58.815 58.976 -0.161 RESID 92 (M): CB 32.010 32.010 32.700 -0.690 RESID 92 (M): H 8.574 8.574 8.343 0.231 RESID 93 (N): N 115.175 115.175 116.201 -1.026 RESID 93 (N): HA 4.749 4.749 4.602 0.147 RESID 93 (N): C 176.300 176.300 175.542 0.758 RESID 93 (N): CA 55.193 55.193 54.768 0.425 RESID 93 (N): CB 39.426 39.426 38.132 1.294 RESID 93 (N): H 8.576 8.576 8.924 -0.348 RESID 94 (N): N 119.005 119.005 114.204 4.801 RESID 94 (N): HA 5.191 5.191 4.367 0.824 RESID 94 (N): C 177.230 177.230 174.683 2.547 RESID 94 (N): CA 52.631 52.631 54.447 -1.816 RESID 94 (N): CB 38.093 38.093 38.010 0.083 RESID 94 (N): H 8.049 8.049 8.528 -0.479 RESID 95 (M): N 117.771 117.771 115.587 2.184 RESID 95 (M): HA 4.048 4.048 4.660 -0.612 RESID 95 (M): C 178.005 178.005 174.840 3.165 RESID 95 (M): CA 58.275 58.275 56.623 1.652 RESID 95 (M): CB 32.327 32.327 34.299 -1.972 RESID 95 (M): H 7.489 7.489 8.270 -0.781 RESID 96 (D): N 115.629 115.629 119.181 -3.552 RESID 96 (D): HA 4.603 4.603 4.777 -0.174 RESID 96 (D): C 175.593 175.593 174.931 0.662 RESID 96 (D): CA 54.940 54.940 52.995 1.946 RESID 96 (D): CB 39.445 39.445 44.560 -5.115 RESID 96 (D): H 7.777 7.777 8.093 -0.316 RESID 97 (L): N 116.343 116.343 112.216 4.127 RESID 97 (L): HA 4.617 4.617 4.721 -0.104 RESID 97 (L): C 174.835 174.835 176.324 -1.489 RESID 97 (L): CA 54.433 54.433 55.781 -1.348 RESID 97 (L): CB 39.082 39.082 41.831 -2.749 RESID 97 (L): H 8.027 8.027 7.904 0.123 RESID 98 (L): N 118.769 118.769 120.745 -1.976 RESID 98 (L): HA 3.364 3.364 4.409 -1.045 RESID 98 (L): C 177.586 177.586 178.576 -0.990 RESID 98 (L): CA 57.219 57.219 56.884 0.335 RESID 98 (L): CB 39.100 39.100 41.409 -2.309 RESID 98 (L): H 7.798 7.798 7.860 -0.062 RESID 99 (K): N 117.567 117.567 119.968 -2.401 RESID 99 (K): HA 3.416 3.416 3.920 -0.504 RESID 99 (K): C 177.639 177.639 178.825 -1.186 RESID 99 (K): CA 60.833 60.833 59.405 1.428 RESID 99 (K): CB 32.044 32.044 31.971 0.073 RESID 99 (K): H 7.603 7.603 8.493 -0.890 RESID 100 (Q): N 114.564 114.564 117.133 -2.569 RESID 100 (Q): HA 3.812 3.812 4.192 -0.380 RESID 100 (Q): C 178.165 178.165 177.827 0.338 RESID 100 (Q): CA 58.784 58.784 58.479 0.305 RESID 100 (Q): CB 27.483 27.483 28.701 -1.218 RESID 100 (Q): H 7.625 7.625 7.800 -0.175 RESID 101 (A): N 121.499 121.499 122.029 -0.530 RESID 101 (A): HA 3.288 3.288 4.134 -0.846 RESID 101 (A): C 178.865 178.865 179.413 -0.548 RESID 101 (A): CA 54.964 54.964 54.607 0.357 RESID 101 (A): CB 17.861 17.861 18.428 -0.567 RESID 101 (A): H 7.355 7.355 7.968 -0.613 RESID 102 (L): N 115.061 115.061 119.124 -4.063 RESID 102 (L): HA 4.766 4.766 4.133 0.633 RESID 102 (L): C 179.324 179.324 178.142 1.182 RESID 102 (L): CA 57.496 57.496 57.119 0.377 RESID 102 (L): CB 41.728 41.728 42.676 -0.948 RESID 102 (L): H 7.941 7.941 8.804 -0.863 RESID 103 (L): N 115.920 115.920 119.146 -3.226 RESID 103 (L): HA 4.837 4.837 4.139 0.698 RESID 103 (L): C 178.500 178.500 179.115 -0.615 RESID 103 (L): CA 54.889 54.889 57.368 -2.479 RESID 103 (L): CB 43.766 43.766 41.295 2.470 RESID 103 (L): H 8.266 8.266 7.568 0.698 RESID 105 (L): HA 4.635 4.635 4.122 0.513 RESID 105 (L): C 175.743 175.743 178.452 -2.709 RESID 105 (L): CA 58.097 58.097 58.012 0.085 RESID 105 (L): CB 38.778 38.778 40.911 -2.133 RESID 106 (H): N 122.167 122.167 118.518 3.649 RESID 106 (H): HA 4.266 4.266 4.094 0.172 RESID 106 (H): CA 57.114 57.114 60.480 -3.366 RESID 106 (H): CB 30.125 30.125 30.144 -0.019 RESID 106 (H): H 8.252 8.252 8.070 0.182 RESID 107 (N): C 179.694 179.694 176.914 2.780 RESID 107 (N): CA 58.331 58.331 56.581 1.750 RESID 107 (N): CB 41.997 41.997 38.514 3.483 RESID 108 (D): N 122.462 122.462 119.226 3.236 RESID 108 (D): C 179.328 179.328 176.531 2.797 RESID 108 (D): CA 57.689 57.689 56.748 0.941 RESID 108 (D): CB 42.040 42.040 41.201 0.839 RESID 108 (D): H 8.174 8.174 7.720 0.454 RESID 109 (L): N 115.664 115.664 116.912 -1.248 RESID 109 (L): HA 4.852 4.852 4.269 0.583 RESID 109 (L): C 178.510 178.510 177.021 1.489 RESID 109 (L): CA 55.154 55.154 54.239 0.915 RESID 109 (L): CB 44.148 44.148 42.285 1.863 RESID 109 (L): H 8.380 8.380 7.196 1.184 RESID 110 (H): N 118.905 118.905 117.638 1.267 RESID 110 (H): HA 3.910 3.910 4.259 -0.349 RESID 110 (H): C 176.152 176.152 176.280 -0.128 RESID 110 (H): CA 61.012 61.012 57.798 3.214 RESID 110 (H): CB 28.112 28.112 30.385 -2.273 RESID 110 (H): H 8.518 8.518 7.908 0.610 RESID 111 (E): N 117.923 117.923 116.630 1.293 RESID 111 (E): HA 3.731 3.731 4.112 -0.381 RESID 111 (E): C 176.596 176.596 176.606 -0.010 RESID 111 (E): CA 58.394 58.394 58.253 0.141 RESID 111 (E): CB 29.044 29.044 31.294 -2.250 RESID 111 (E): H 8.018 8.018 8.248 -0.230 RESID 112 (Y): N 114.607 114.607 116.343 -1.736 RESID 112 (Y): HA 4.437 4.437 4.379 0.058 RESID 112 (Y): C 174.448 174.448 174.695 -0.247 RESID 112 (Y): CA 57.772 57.772 58.978 -1.206 RESID 112 (Y): CB 39.987 39.987 39.809 0.178 RESID 112 (Y): H 7.905 7.905 8.087 -0.182 RESID 113 (V): N 118.003 118.003 121.828 -3.825 RESID 113 (V): HA 4.106 4.106 3.850 0.256 RESID 113 (V): C 175.134 175.134 174.416 0.718 RESID 113 (V): CA 62.687 62.687 63.661 -0.974 RESID 113 (V): CB 34.228 34.228 31.531 2.697 RESID 113 (V): H 6.976 6.976 8.226 -1.250 N HA C CA CB H RESID 28 (K): -2.795 0.654 0.717 -0.206 1.648 -0.232 RESID 29 (Q): 0.840 0.111 0.782 0.755 -0.980 1.012 RESID 30 (E): 2.510 -0.619 -1.690 1.272 -1.192 0.736 RESID 31 (L): 5.180 -0.381 -4.044 -0.819 -2.264 0.282 RESID 32 (I): -0.041 1.112 1.696 -1.273 -2.465 0.639 RESID 33 (L): ----- -0.608 5.209 4.953 -5.166 ----- RESID 34 (V): 6.405 0.005 3.619 3.027 6.398 -0.839 RESID 35 (L): -7.860 -0.312 0.022 1.285 -0.249 -1.009 RESID 36 (K): -4.742 ----- 3.103 1.472 0.309 -0.270 RESID 37 (G): -2.122 ----- 0.847 1.285 ----- 0.328 RESID 38 (E): -4.975 -0.268 0.776 0.383 -1.590 0.516 RESID 39 (L): -3.605 -0.161 -1.989 -1.348 0.455 -1.481 RESID 40 (D): -0.181 0.238 1.378 -3.945 -0.944 0.272 RESID 41 (L): 8.760 -0.828 -0.334 2.796 -3.813 1.308 RESID 42 (H): -0.440 -0.335 -0.397 0.227 -1.007 -0.069 RESID 43 (S): 0.982 0.574 -1.488 -2.721 4.004 -0.826 RESID 44 (K): 1.408 ----- -0.803 0.765 -1.899 0.442 RESID 45 (N): 1.239 0.044 0.466 0.688 0.359 0.029 RESID 46 (M): -1.879 0.069 0.955 -3.465 -2.466 -0.458 RESID 47 (K): 2.949 -0.238 0.107 2.361 0.242 0.730 RESID 48 (N): -1.678 -0.653 0.227 0.297 -0.159 -0.218 RESID 49 (V): 1.180 0.011 -0.826 0.675 0.841 0.348 RESID 50 (I): 0.171 0.867 2.844 -6.471 2.310 0.695 RESID 51 (N): -0.339 -0.295 0.854 -0.240 -0.057 0.162 RESID 52 (N): -0.390 0.016 -0.783 0.392 -0.149 0.530 RESID 53 (A): 0.235 0.440 1.145 -0.087 -0.439 -0.814 RESID 54 (K): 0.713 -0.270 -0.787 1.202 -0.189 0.752 RESID 55 (K): -0.508 -0.073 0.679 0.755 -0.064 0.556 RESID 56 (N): 1.176 0.092 1.212 -0.560 -1.362 0.425 RESID 57 (L): 1.304 0.314 -1.265 -0.452 0.480 0.262 RESID 58 (E): 1.518 -0.028 -1.658 1.850 1.282 0.517 RESID 59 (K): -1.610 0.560 -0.843 0.719 0.624 0.441 RESID 60 (Y): 2.273 0.055 0.657 2.249 -0.166 0.021 RESID 61 (F): -2.093 -0.228 1.530 1.654 -1.720 0.479 RESID 62 (K): -0.757 0.027 0.473 0.424 0.204 0.029 RESID 63 (E): -1.187 -0.356 -0.701 0.440 -1.504 -0.248 RESID 64 (H): -3.658 -0.190 -1.359 2.889 2.130 -1.033 RESID 65 (F): 3.416 0.792 0.993 -1.842 2.833 -0.020 RESID 66 (K): 4.734 0.379 3.326 4.206 -3.590 1.249 RESID 67 (E): -6.087 -0.272 0.508 -0.137 -1.214 0.427 RESID 68 (F): -1.465 -0.374 -0.151 1.813 -2.167 -0.641 RESID 69 (D): 6.719 0.432 -1.066 -0.535 0.449 -0.837 RESID 70 (K): -8.762 -0.186 1.215 0.684 -0.689 -0.813 RESID 71 (I): 2.018 0.411 1.482 -1.091 -1.361 1.095 RESID 72 (S): -3.870 0.025 -0.479 0.938 1.179 0.469 RESID 73 (Y): -4.686 0.846 -0.868 0.540 1.754 -0.340 RESID 74 (D): -0.517 0.473 0.830 0.499 1.152 1.015 RESID 75 (I): ----- 0.247 1.735 -1.230 0.380 -0.770 RESID 76 (S): -3.173 0.598 -0.396 0.400 -0.191 0.336 RESID 77 (T): -3.838 0.378 -2.626 -6.883 3.143 -0.269 RESID 78 (P): ----- ----- 2.458 -2.351 0.915 ----- RESID 79 (I): 6.966 0.319 2.622 5.438 -0.476 0.620 RESID 80 (N): 1.415 0.088 4.073 2.315 1.851 0.435 RESID 81 (F): 12.022 ----- 0.739 -2.679 -2.866 1.589 RESID 82 (L): 3.260 0.315 -1.226 -0.335 -0.793 2.216 RESID 83 (C): 0.827 0.473 1.148 -1.347 -1.806 0.509 RESID 84 (I): -2.312 -0.139 0.059 1.613 3.240 1.162 RESID 85 (F): -2.137 0.326 0.533 1.024 0.545 -0.089 RESID 86 (I): -0.162 0.379 0.180 -2.387 -0.846 1.319 RESID 87 (P): ----- 0.203 2.217 0.042 0.621 ----- RESID 88 (T): -3.194 -0.117 2.806 -0.423 -4.625 -0.033 RESID 89 (L): -5.565 -0.573 -0.369 -0.542 -0.921 -0.900 RESID 90 (F): -3.108 1.452 1.968 -3.718 1.925 -0.557 RESID 91 (D): 4.237 0.523 -0.350 -1.574 0.518 1.264 RESID 92 (M): -4.979 0.068 -0.951 -0.161 -0.690 0.231 RESID 93 (N): -1.026 0.147 0.758 0.425 1.294 -0.348 RESID 94 (N): 4.801 0.824 2.547 -1.816 0.083 -0.479 RESID 95 (M): 2.184 -0.612 3.165 1.652 -1.972 -0.781 RESID 96 (D): -3.552 -0.174 0.662 1.946 -5.115 -0.316 RESID 97 (L): 4.127 -0.104 -1.489 -1.348 -2.749 0.123 RESID 98 (L): -1.976 -1.045 -0.990 0.335 -2.309 -0.062 RESID 99 (K): -2.401 -0.504 -1.186 1.428 0.073 -0.890 RESID 100 (Q): -2.569 -0.380 0.338 0.305 -1.218 -0.175 RESID 101 (A): -0.530 -0.846 -0.548 0.357 -0.567 -0.613 RESID 102 (L): -4.063 0.633 1.182 0.377 -0.948 -0.863 RESID 103 (L): -3.226 0.698 -0.615 -2.479 2.470 0.698 RESID 105 (L): ----- 0.513 -2.709 0.085 -2.133 ----- RESID 106 (H): 3.649 0.172 ----- -3.366 -0.019 0.182 RESID 107 (N): ----- ----- 2.780 1.750 3.483 ----- RESID 108 (D): 3.236 ----- 2.797 0.941 0.839 0.454 RESID 109 (L): -1.248 0.583 1.489 0.915 1.863 1.184 RESID 110 (H): 1.267 -0.349 -0.128 3.214 -2.273 0.610 RESID 111 (E): 1.293 -0.381 -0.010 0.141 -2.250 -0.230 RESID 112 (Y): -1.736 0.058 -0.247 -1.206 0.178 -0.182 RESID 113 (V): -3.825 0.256 0.718 -0.974 2.697 -1.250 DATA CS_STAT_INFO N RMS: 3.664 ppm Count: 79 Average Difference: 0.201 +/- 3.682 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 79 Average Difference: -0.077 +/- 0.471 ppm DATA CS_STAT_INFO C RMS: 1.702 ppm Count: 85 Average Difference: -0.494 +/- 1.638 ppm DATA CS_STAT_INFO CA RMS: 2.053 ppm Count: 86 Average Difference: -0.097 +/- 2.063 ppm DATA CS_STAT_INFO CB RMS: 2.006 ppm Count: 85 Average Difference: 0.216 +/- 2.007 ppm DATA CS_STAT_INFO HN RMS: 0.730 ppm Count: 80 Average Difference: -0.122 +/- 0.724 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.903 -0.564 RESID 27 (S): C 175.743 175.743 172.671 3.072 RESID 27 (S): CA 60.497 60.497 57.315 3.182 RESID 27 (S): CB 63.659 63.659 66.181 -2.522 RESID 28 (K): N 118.099 118.099 120.285 -2.186 RESID 28 (K): HA 5.218 5.218 4.443 0.775 RESID 28 (K): C 175.699 175.699 175.471 0.228 RESID 28 (K): CA 55.545 55.545 55.234 0.311 RESID 28 (K): CB 35.913 35.913 34.663 1.250 RESID 28 (K): H 7.785 7.785 8.448 -0.663 RESID 29 (Q): N 122.481 122.481 122.157 0.324 RESID 29 (Q): HA 4.738 4.738 4.583 0.155 RESID 29 (Q): C 174.277 174.277 173.976 0.301 RESID 29 (Q): CA 55.525 55.525 54.148 1.377 RESID 29 (Q): CB 32.870 32.870 32.749 0.120 RESID 29 (Q): H 9.283 9.283 8.288 0.995 RESID 30 (E): N 122.881 122.881 121.814 1.067 RESID 30 (E): HA 4.276 4.276 4.841 -0.565 RESID 30 (E): C 173.313 173.313 174.748 -1.435 RESID 30 (E): CA 55.954 55.954 54.757 1.197 RESID 30 (E): CB 31.054 31.054 31.578 -0.524 RESID 30 (E): H 9.188 9.188 8.474 0.714 RESID 31 (L): N 130.328 130.328 125.470 4.858 RESID 31 (L): HA 4.293 4.293 4.635 -0.342 RESID 31 (L): C 171.909 171.909 176.519 -4.610 RESID 31 (L): CA 53.281 53.281 53.888 -0.607 RESID 31 (L): CB 42.450 42.450 43.029 -0.579 RESID 31 (L): H 9.016 9.016 8.087 0.929 RESID 32 (I): N 120.632 120.632 126.086 -5.454 RESID 32 (I): HA 5.528 5.528 4.072 1.456 RESID 32 (I): C 175.735 175.735 174.761 0.974 RESID 32 (I): CA 59.224 59.224 61.214 -1.990 RESID 32 (I): CB 36.625 36.625 38.187 -1.562 RESID 32 (I): H 8.738 8.738 8.641 0.097 RESID 33 (L): HA 3.997 3.997 4.503 -0.506 RESID 33 (L): C 180.030 180.030 175.056 4.974 RESID 33 (L): CA 58.333 58.333 53.757 4.576 RESID 33 (L): CB 41.433 41.433 43.364 -1.931 RESID 34 (V): N 124.025 124.025 123.206 0.819 RESID 34 (V): HA 3.617 3.617 4.137 -0.520 RESID 34 (V): C 178.222 178.222 174.494 3.728 RESID 34 (V): CA 66.122 66.122 60.129 5.994 RESID 34 (V): CB 37.942 37.942 31.882 6.060 RESID 34 (V): H 7.751 7.751 8.491 -0.740 RESID 35 (L): N 120.009 120.009 126.904 -6.895 RESID 35 (L): HA 4.276 4.276 4.654 -0.378 RESID 35 (L): C 175.855 175.855 177.450 -1.595 RESID 35 (L): CA 57.375 57.375 53.735 3.640 RESID 35 (L): CB 43.089 43.089 44.142 -1.052 RESID 35 (L): H 7.532 7.532 8.395 -0.863 RESID 36 (K): N 115.805 115.805 123.871 -8.066 RESID 36 (K): C 178.903 178.903 176.617 2.286 RESID 36 (K): CA 58.347 58.347 55.981 2.366 RESID 36 (K): CB 32.903 32.903 30.904 1.999 RESID 36 (K): H 7.501 7.501 8.793 -1.292 RESID 37 (G): N 110.626 110.626 108.959 1.667 RESID 37 (G): C 174.865 174.865 174.343 0.522 RESID 37 (G): CA 47.466 47.466 45.138 2.328 RESID 37 (G): H 8.811 8.811 7.972 0.839 RESID 38 (E): N 116.098 116.098 122.695 -6.597 RESID 38 (E): HA 4.302 4.302 4.287 0.015 RESID 38 (E): C 176.681 176.681 175.587 1.094 RESID 38 (E): CA 57.184 57.184 56.915 0.269 RESID 38 (E): CB 28.829 28.829 30.386 -1.557 RESID 38 (E): H 8.763 8.763 8.544 0.219 RESID 39 (L): N 119.439 119.439 121.175 -1.736 RESID 39 (L): HA 4.266 4.266 4.046 0.220 RESID 39 (L): C 176.016 176.016 174.541 1.475 RESID 39 (L): CA 54.725 54.725 56.093 -1.368 RESID 39 (L): CB 43.602 43.602 41.438 2.164 RESID 39 (L): H 7.167 7.167 8.133 -0.966 RESID 40 (D): N 120.105 120.105 120.222 -0.117 RESID 40 (D): HA 4.728 4.728 4.879 -0.151 RESID 40 (D): C 178.198 178.198 175.139 3.059 RESID 40 (D): CA 52.190 52.190 53.544 -1.354 RESID 40 (D): CB 40.557 40.557 42.314 -1.757 RESID 40 (D): H 8.596 8.596 8.026 0.570 RESID 41 (L): N 125.023 125.023 125.599 -0.576 RESID 41 (L): HA 3.753 3.753 4.705 -0.952 RESID 41 (L): C 175.113 175.113 176.045 -0.932 RESID 41 (L): CA 56.667 56.667 55.093 1.574 RESID 41 (L): CB 39.849 39.849 41.013 -1.164 RESID 41 (L): H 9.029 9.029 8.505 0.524 RESID 42 (H): N 113.184 113.184 123.883 -10.699 RESID 42 (H): HA 4.524 4.524 4.708 -0.184 RESID 42 (H): C 175.855 175.855 173.818 2.037 RESID 42 (H): CA 55.916 55.916 56.324 -0.408 RESID 42 (H): CB 30.137 30.137 30.907 -0.770 RESID 42 (H): H 8.065 8.065 8.620 -0.555 RESID 43 (S): N 116.013 116.013 116.886 -0.873 RESID 43 (S): HA 4.524 4.524 4.641 -0.117 RESID 43 (S): C 174.426 174.426 175.149 -0.723 RESID 43 (S): CA 58.206 58.206 57.290 0.916 RESID 43 (S): CB 65.517 65.517 64.329 1.188 RESID 43 (S): H 7.511 7.511 8.113 -0.602 RESID 44 (K): N 123.332 123.332 125.970 -2.638 RESID 44 (K): C 177.791 177.791 177.345 0.446 RESID 44 (K): CA 59.456 59.456 55.831 3.625 RESID 44 (K): CB 30.172 30.172 32.120 -1.948 RESID 44 (K): H 8.846 8.846 8.704 0.142 RESID 45 (N): N 118.501 118.501 119.492 -0.991 RESID 45 (N): HA 4.470 4.470 4.260 0.210 RESID 45 (N): C 177.817 177.817 177.006 0.811 RESID 45 (N): CA 56.928 56.928 56.800 0.128 RESID 45 (N): CB 38.404 38.404 38.561 -0.157 RESID 45 (N): H 8.545 8.545 7.857 0.688 RESID 46 (M): N 116.171 116.171 116.404 -0.233 RESID 46 (M): HA 4.471 4.471 4.319 0.152 RESID 46 (M): C 178.964 178.964 178.021 0.943 RESID 46 (M): CA 55.467 55.467 59.197 -3.730 RESID 46 (M): CB 29.707 29.707 31.768 -2.061 RESID 46 (M): H 7.379 7.379 8.195 -0.816 RESID 47 (K): N 121.054 121.054 119.973 1.081 RESID 47 (K): HA 3.884 3.884 3.924 -0.040 RESID 47 (K): C 179.310 179.310 179.022 0.288 RESID 47 (K): CA 60.339 60.339 59.463 0.876 RESID 47 (K): CB 31.750 31.750 32.003 -0.253 RESID 47 (K): H 8.450 8.450 8.440 0.010 RESID 48 (N): N 117.137 117.137 118.824 -1.687 RESID 48 (N): HA 3.881 3.881 4.453 -0.572 RESID 48 (N): C 177.733 177.733 177.386 0.347 RESID 48 (N): CA 56.540 56.540 56.899 -0.359 RESID 48 (N): CB 38.333 38.333 38.568 -0.235 RESID 48 (N): H 7.896 7.896 8.314 -0.418 RESID 49 (V): N 121.225 121.225 120.840 0.385 RESID 49 (V): HA 3.679 3.679 3.461 0.218 RESID 49 (V): C 176.675 176.675 177.625 -0.950 RESID 49 (V): CA 66.434 66.434 67.126 -0.692 RESID 49 (V): CB 32.069 32.069 31.099 0.970 RESID 49 (V): H 7.869 7.869 7.822 0.047 RESID 50 (I): N 120.523 120.523 118.383 2.140 RESID 50 (I): HA 4.250 4.250 3.406 0.844 RESID 50 (I): C 179.831 179.831 178.068 1.763 RESID 50 (I): CA 57.940 57.940 65.370 -7.429 RESID 50 (I): CB 40.112 40.112 37.295 2.817 RESID 50 (I): H 8.093 8.093 7.484 0.609 RESID 51 (N): N 117.280 117.280 117.976 -0.696 RESID 51 (N): HA 4.019 4.019 4.468 -0.449 RESID 51 (N): C 178.496 178.496 177.530 0.966 RESID 51 (N): CA 56.612 56.612 56.386 0.226 RESID 51 (N): CB 38.355 38.355 38.671 -0.316 RESID 51 (N): H 7.953 7.953 7.648 0.305 RESID 52 (N): N 118.893 118.893 119.509 -0.616 RESID 52 (N): HA 4.415 4.415 4.454 -0.039 RESID 52 (N): C 176.434 176.434 177.163 -0.729 RESID 52 (N): CA 56.770 56.770 56.634 0.136 RESID 52 (N): CB 38.353 38.353 38.593 -0.240 RESID 52 (N): H 8.347 8.347 8.769 -0.422 RESID 53 (A): N 122.291 122.291 121.113 1.178 RESID 53 (A): HA 4.514 4.514 3.972 0.542 RESID 53 (A): C 180.689 180.689 179.366 1.323 RESID 53 (A): CA 54.901 54.901 55.289 -0.388 RESID 53 (A): CB 17.901 17.901 18.336 -0.435 RESID 53 (A): H 7.706 7.706 8.658 -0.952 RESID 54 (K): N 119.091 119.091 118.433 0.658 RESID 54 (K): HA 3.837 3.837 4.054 -0.217 RESID 54 (K): C 178.066 178.066 178.519 -0.453 RESID 54 (K): CA 60.306 60.306 58.906 1.400 RESID 54 (K): CB 32.088 32.088 32.398 -0.310 RESID 54 (K): H 8.375 8.375 7.467 0.908 RESID 55 (K): N 119.370 119.370 119.662 -0.292 RESID 55 (K): HA 3.873 3.873 3.919 -0.046 RESID 55 (K): C 179.819 179.819 179.454 0.365 RESID 55 (K): CA 60.286 60.286 59.251 1.035 RESID 55 (K): CB 31.990 31.990 32.047 -0.057 RESID 55 (K): H 8.259 8.259 8.385 -0.126 RESID 56 (N): N 119.303 119.303 118.038 1.265 RESID 56 (N): HA 4.409 4.409 4.281 0.128 RESID 56 (N): C 178.899 178.899 177.368 1.531 RESID 56 (N): CA 55.740 55.740 55.672 0.068 RESID 56 (N): CB 37.103 37.103 38.169 -1.066 RESID 56 (N): H 8.235 8.235 8.507 -0.272 RESID 57 (L): N 123.252 123.252 121.819 1.433 RESID 57 (L): HA 4.682 4.682 4.272 0.410 RESID 57 (L): C 178.541 178.541 179.148 -0.607 RESID 57 (L): CA 58.199 58.199 58.582 -0.383 RESID 57 (L): CB 42.626 42.626 41.848 0.778 RESID 57 (L): H 8.210 8.210 7.709 0.501 RESID 58 (E): N 118.795 118.795 117.021 1.774 RESID 58 (E): HA 4.003 4.003 3.966 0.037 RESID 58 (E): C 177.333 177.333 178.917 -1.584 RESID 58 (E): CA 61.145 61.145 59.178 1.966 RESID 58 (E): CB 30.312 30.312 28.873 1.439 RESID 58 (E): H 8.846 8.846 8.290 0.556 RESID 59 (K): N 118.325 118.325 119.267 -0.942 RESID 59 (K): HA 4.475 4.475 3.914 0.561 RESID 59 (K): C 178.428 178.428 179.074 -0.646 RESID 59 (K): CA 60.145 60.145 59.433 0.712 RESID 59 (K): CB 32.688 32.688 32.062 0.626 RESID 59 (K): H 8.373 8.373 7.747 0.626 RESID 60 (Y): N 119.345 119.345 117.592 1.753 RESID 60 (Y): HA 4.327 4.327 4.451 -0.124 RESID 60 (Y): C 178.899 178.899 178.202 0.697 RESID 60 (Y): CA 62.394 62.394 60.207 2.187 RESID 60 (Y): CB 38.294 38.294 38.404 -0.110 RESID 60 (Y): H 7.532 7.532 7.465 0.067 RESID 61 (F): N 118.931 118.931 121.155 -2.224 RESID 61 (F): HA 4.328 4.328 4.370 -0.042 RESID 61 (F): C 178.450 178.450 176.807 1.643 RESID 61 (F): CA 62.394 62.394 62.108 0.286 RESID 61 (F): CB 37.923 37.923 39.446 -1.523 RESID 61 (F): H 8.607 8.607 8.217 0.390 RESID 62 (K): N 118.337 118.337 117.759 0.578 RESID 62 (K): HA 4.302 4.302 4.062 0.240 RESID 62 (K): C 178.333 178.333 177.991 0.342 RESID 62 (K): CA 59.311 59.311 59.142 0.169 RESID 62 (K): CB 32.849 32.849 32.444 0.405 RESID 62 (K): H 8.615 8.615 8.503 0.112 RESID 63 (E): N 116.360 116.360 117.960 -1.600 RESID 63 (E): HA 3.926 3.926 4.212 -0.286 RESID 63 (E): C 177.317 177.317 177.931 -0.614 RESID 63 (E): CA 58.316 58.316 58.184 0.132 RESID 63 (E): CB 29.356 29.356 30.418 -1.062 RESID 63 (E): H 7.547 7.547 7.826 -0.279 RESID 64 (H): N 113.580 113.580 117.022 -3.442 RESID 64 (H): HA 4.421 4.421 4.620 -0.199 RESID 64 (H): C 173.911 173.911 175.569 -1.658 RESID 64 (H): CA 58.082 58.082 55.785 2.297 RESID 64 (H): CB 31.835 31.835 30.379 1.456 RESID 64 (H): H 7.013 7.013 8.201 -1.188 RESID 65 (F): N 119.434 119.434 117.808 1.626 RESID 65 (F): HA 4.936 4.936 4.055 0.881 RESID 65 (F): C 175.232 175.232 174.123 1.109 RESID 65 (F): CA 57.223 57.223 61.349 -4.126 RESID 65 (F): CB 40.362 40.362 38.502 1.860 RESID 65 (F): H 8.340 8.340 8.178 0.162 RESID 66 (K): N 123.217 123.217 120.844 2.373 RESID 66 (K): HA 4.288 4.288 3.683 0.605 RESID 66 (K): C 177.685 177.685 174.705 2.980 RESID 66 (K): CA 58.798 58.798 55.370 3.428 RESID 66 (K): CB 32.473 32.473 33.371 -0.898 RESID 66 (K): H 8.590 8.590 8.201 0.389 RESID 67 (E): N 117.085 117.085 123.735 -6.650 RESID 67 (E): HA 4.361 4.361 4.528 -0.167 RESID 67 (E): C 175.770 175.770 175.049 0.721 RESID 67 (E): CA 56.364 56.364 54.825 1.539 RESID 67 (E): CB 29.103 29.103 32.468 -3.365 RESID 67 (E): H 8.969 8.969 8.272 0.697 RESID 68 (F): N 121.127 121.127 119.509 1.618 RESID 68 (F): HA 4.272 4.272 4.786 -0.514 RESID 68 (F): C 173.621 173.621 174.501 -0.880 RESID 68 (F): CA 59.096 59.096 57.203 1.893 RESID 68 (F): CB 40.772 40.772 39.984 0.788 RESID 68 (F): H 7.752 7.752 8.818 -1.066 RESID 69 (D): N 125.720 125.720 122.917 2.803 RESID 69 (D): HA 4.603 4.603 4.682 -0.079 RESID 69 (D): C 173.387 173.387 174.310 -0.923 RESID 69 (D): CA 54.881 54.881 54.246 0.635 RESID 69 (D): CB 41.806 41.806 43.836 -2.030 RESID 69 (D): H 7.767 7.767 8.536 -0.769 RESID 70 (K): N 115.004 115.004 123.903 -8.899 RESID 70 (K): HA 4.449 4.449 4.669 -0.220 RESID 70 (K): C 175.841 175.841 174.544 1.297 RESID 70 (K): CA 55.486 55.486 54.627 0.859 RESID 70 (K): CB 34.781 34.781 35.471 -0.691 RESID 70 (K): H 7.305 7.305 8.171 -0.866 RESID 71 (I): N 122.809 122.809 122.741 0.068 RESID 71 (I): HA 4.709 4.709 4.374 0.335 RESID 71 (I): C 175.120 175.120 174.151 0.969 RESID 71 (I): CA 59.252 59.252 60.742 -1.490 RESID 71 (I): CB 39.302 39.302 40.813 -1.511 RESID 71 (I): H 9.522 9.522 8.262 1.260 RESID 72 (S): N 121.741 121.741 120.359 1.382 RESID 72 (S): HA 4.920 4.920 5.027 -0.107 RESID 72 (S): C 172.157 172.157 172.484 -0.327 RESID 72 (S): CA 57.730 57.730 56.568 1.163 RESID 72 (S): CB 65.634 65.634 65.956 -0.322 RESID 72 (S): H 8.760 8.760 8.050 0.710 RESID 73 (Y): N 118.245 118.245 118.055 0.190 RESID 73 (Y): HA 5.721 5.721 4.994 0.727 RESID 73 (Y): C 173.231 173.231 173.359 -0.128 RESID 73 (Y): CA 56.230 56.230 57.047 -0.818 RESID 73 (Y): CB 42.383 42.383 40.962 1.421 RESID 73 (Y): H 8.275 8.275 8.546 -0.271 RESID 74 (D): N 120.379 120.379 119.899 0.480 RESID 74 (D): HA 5.055 5.055 4.468 0.587 RESID 74 (D): C 174.827 174.827 173.663 1.164 RESID 74 (D): CA 53.601 53.601 53.132 0.469 RESID 74 (D): CB 45.640 45.640 44.663 0.978 RESID 74 (D): H 9.332 9.332 8.342 0.990 RESID 75 (I): HA 4.584 4.584 4.895 -0.311 RESID 75 (I): C 177.411 177.411 175.728 1.683 RESID 75 (I): CA 59.209 59.209 60.379 -1.170 RESID 75 (I): CB 40.768 40.768 40.514 0.254 RESID 75 (I): H 7.501 7.501 8.277 -0.776 RESID 76 (S): N 117.836 117.836 119.299 -1.463 RESID 76 (S): HA 5.450 5.450 4.839 0.611 RESID 76 (S): C 173.767 173.767 172.524 1.243 RESID 76 (S): CA 57.758 57.758 57.667 0.090 RESID 76 (S): CB 64.462 64.462 66.011 -1.549 RESID 76 (S): H 9.050 9.050 8.959 0.091 RESID 77 (T): N 117.435 117.435 114.918 2.517 RESID 77 (T): HA 4.959 4.959 4.090 0.869 RESID 77 (T): C 172.636 172.636 173.454 -0.818 RESID 77 (T): CA 58.870 58.870 63.015 -4.145 RESID 77 (T): CB 69.935 69.935 67.384 2.551 RESID 77 (T): H 8.601 8.601 8.360 0.241 RESID 78 (P): C 179.328 179.328 176.869 2.459 RESID 78 (P): CA 63.483 63.483 64.806 -1.323 RESID 78 (P): CB 32.162 32.162 31.885 0.277 RESID 79 (I): N 120.707 120.707 116.287 4.420 RESID 79 (I): HA 4.621 4.621 4.272 0.349 RESID 79 (I): C 177.212 177.212 176.034 1.178 RESID 79 (I): CA 65.921 65.921 59.592 6.329 RESID 79 (I): CB 37.468 37.468 39.785 -2.317 RESID 79 (I): H 8.227 8.227 7.398 0.829 RESID 80 (N): N 118.168 118.168 121.020 -2.852 RESID 80 (N): HA 4.430 4.430 4.637 -0.207 RESID 80 (N): C 178.172 178.172 173.854 4.318 RESID 80 (N): CA 56.763 56.763 53.880 2.883 RESID 80 (N): CB 38.087 38.087 36.834 1.252 RESID 80 (N): H 8.466 8.466 8.698 -0.232 RESID 81 (F): N 129.059 129.059 122.834 6.225 RESID 81 (F): C 174.016 174.016 174.360 -0.344 RESID 81 (F): CA 54.819 54.819 56.949 -2.130 RESID 81 (F): CB 39.773 39.773 41.246 -1.473 RESID 81 (F): H 9.152 9.152 8.980 0.172 RESID 82 (L): N 124.640 124.640 128.286 -3.646 RESID 82 (L): HA 4.993 4.993 4.487 0.506 RESID 82 (L): C 173.695 173.695 174.925 -1.230 RESID 82 (L): CA 53.750 53.750 53.647 0.103 RESID 82 (L): CB 44.936 44.936 41.195 3.741 RESID 82 (L): H 9.147 9.147 8.027 1.120 RESID 83 (C): N 126.066 126.066 124.877 1.189 RESID 83 (C): HA 5.238 5.238 4.735 0.503 RESID 83 (C): C 173.733 173.733 173.891 -0.158 RESID 83 (C): CA 56.361 56.361 57.159 -0.798 RESID 83 (C): CB 28.374 28.374 28.986 -0.612 RESID 83 (C): H 9.065 9.065 8.527 0.538 RESID 84 (I): N 126.110 126.110 128.653 -2.543 RESID 84 (I): HA 4.359 4.359 4.486 -0.127 RESID 84 (I): C 174.745 174.745 174.723 0.022 RESID 84 (I): CA 60.519 60.519 60.881 -0.362 RESID 84 (I): CB 40.358 40.358 38.897 1.461 RESID 84 (I): H 9.426 9.426 8.863 0.563 RESID 85 (F): N 126.315 126.315 127.140 -0.825 RESID 85 (F): HA 5.019 5.019 4.947 0.072 RESID 85 (F): C 175.358 175.358 174.600 0.758 RESID 85 (F): CA 57.731 57.731 56.156 1.575 RESID 85 (F): CB 38.742 38.742 40.438 -1.696 RESID 85 (F): H 8.337 8.337 8.191 0.146 RESID 86 (I): N 126.561 126.561 126.459 0.102 RESID 86 (I): HA 4.903 4.903 4.729 0.174 RESID 86 (I): C 173.967 173.967 173.471 0.496 RESID 86 (I): CA 55.386 55.386 57.219 -1.833 RESID 86 (I): CB 38.811 38.811 40.398 -1.587 RESID 86 (I): H 9.161 9.161 8.563 0.598 RESID 87 (P): HA 5.022 5.022 4.773 0.249 RESID 87 (P): C 177.938 177.938 175.724 2.214 RESID 87 (P): CA 62.508 62.508 62.463 0.045 RESID 87 (P): CB 32.534 32.534 31.994 0.540 RESID 88 (T): N 113.282 113.282 117.882 -4.600 RESID 88 (T): HA 4.486 4.486 4.494 -0.008 RESID 88 (T): C 176.082 176.082 172.381 3.701 RESID 88 (T): CA 60.306 60.306 61.315 -1.009 RESID 88 (T): CB 66.727 66.727 71.107 -4.380 RESID 88 (T): H 8.003 8.003 8.141 -0.138 RESID 89 (L): N 122.317 122.317 125.531 -3.214 RESID 89 (L): HA 4.009 4.009 4.526 -0.517 RESID 89 (L): C 175.776 175.776 175.566 0.210 RESID 89 (L): CA 53.969 53.969 52.458 1.511 RESID 89 (L): CB 41.996 41.996 42.267 -0.271 RESID 89 (L): H 7.822 7.822 8.584 -0.762 RESID 90 (F): N 114.801 114.801 124.080 -9.279 RESID 90 (F): HA 5.560 5.560 4.457 1.103 RESID 90 (F): C 175.869 175.869 175.032 0.837 RESID 90 (F): CA 55.096 55.096 57.951 -2.855 RESID 90 (F): CB 40.107 40.107 37.744 2.363 RESID 90 (F): H 7.110 7.110 8.239 -1.129 RESID 91 (D): N 127.244 127.244 125.973 1.271 RESID 91 (D): HA 4.557 4.557 4.583 -0.026 RESID 91 (D): C 175.684 175.684 176.674 -0.990 RESID 91 (D): CA 52.969 52.969 55.147 -2.178 RESID 91 (D): CB 42.216 42.216 41.270 0.946 RESID 91 (D): H 9.852 9.852 8.512 1.340 RESID 92 (M): N 113.730 113.730 119.566 -5.836 RESID 92 (M): HA 4.278 4.278 4.141 0.137 RESID 92 (M): C 177.571 177.571 178.288 -0.717 RESID 92 (M): CA 58.815 58.815 58.681 0.134 RESID 92 (M): CB 32.010 32.010 32.057 -0.047 RESID 92 (M): H 8.574 8.574 7.655 0.919 RESID 93 (N): N 115.175 115.175 118.449 -3.274 RESID 93 (N): HA 4.749 4.749 4.572 0.177 RESID 93 (N): C 176.300 176.300 175.803 0.497 RESID 93 (N): CA 55.193 55.193 54.976 0.217 RESID 93 (N): CB 39.426 39.426 38.516 0.910 RESID 93 (N): H 8.576 8.576 8.441 0.135 RESID 94 (N): N 119.005 119.005 113.876 5.129 RESID 94 (N): HA 5.191 5.191 4.449 0.742 RESID 94 (N): C 177.230 177.230 174.714 2.516 RESID 94 (N): CA 52.631 52.631 54.618 -1.987 RESID 94 (N): CB 38.093 38.093 37.878 0.215 RESID 94 (N): H 8.049 8.049 8.331 -0.282 RESID 95 (M): N 117.771 117.771 115.907 1.864 RESID 95 (M): HA 4.048 4.048 4.687 -0.639 RESID 95 (M): C 178.005 178.005 175.851 2.154 RESID 95 (M): CA 58.275 58.275 56.390 1.885 RESID 95 (M): CB 32.327 32.327 34.192 -1.865 RESID 95 (M): H 7.489 7.489 8.020 -0.531 RESID 96 (D): N 115.629 115.629 116.967 -1.338 RESID 96 (D): HA 4.603 4.603 4.792 -0.189 RESID 96 (D): C 175.593 175.593 177.130 -1.537 RESID 96 (D): CA 54.940 54.940 55.053 -0.113 RESID 96 (D): CB 39.445 39.445 41.626 -2.181 RESID 96 (D): H 7.777 7.777 8.220 -0.443 RESID 97 (L): N 116.343 116.343 117.554 -1.211 RESID 97 (L): HA 4.617 4.617 3.914 0.703 RESID 97 (L): C 174.835 174.835 178.100 -3.265 RESID 97 (L): CA 54.433 54.433 57.340 -2.906 RESID 97 (L): CB 39.082 39.082 39.895 -0.813 RESID 97 (L): H 8.027 8.027 8.257 -0.230 RESID 98 (L): N 118.769 118.769 119.278 -0.509 RESID 98 (L): HA 3.364 3.364 3.989 -0.625 RESID 98 (L): C 177.586 177.586 178.376 -0.790 RESID 98 (L): CA 57.219 57.219 57.820 -0.601 RESID 98 (L): CB 39.100 39.100 41.539 -2.439 RESID 98 (L): H 7.798 7.798 8.116 -0.318 RESID 99 (K): N 117.567 117.567 118.667 -1.100 RESID 99 (K): HA 3.416 3.416 3.879 -0.463 RESID 99 (K): C 177.639 177.639 178.893 -1.254 RESID 99 (K): CA 60.833 60.833 59.299 1.534 RESID 99 (K): CB 32.044 32.044 31.776 0.268 RESID 99 (K): H 7.603 7.603 8.385 -0.782 RESID 100 (Q): N 114.564 114.564 118.271 -3.707 RESID 100 (Q): HA 3.812 3.812 4.120 -0.308 RESID 100 (Q): C 178.165 178.165 177.930 0.235 RESID 100 (Q): CA 58.784 58.784 59.087 -0.303 RESID 100 (Q): CB 27.483 27.483 28.817 -1.334 RESID 100 (Q): H 7.625 7.625 8.029 -0.404 RESID 101 (A): N 121.499 121.499 123.069 -1.570 RESID 101 (A): HA 3.288 3.288 4.057 -0.769 RESID 101 (A): C 178.865 178.865 179.751 -0.886 RESID 101 (A): CA 54.964 54.964 54.905 0.059 RESID 101 (A): CB 17.861 17.861 18.290 -0.429 RESID 101 (A): H 7.355 7.355 7.860 -0.505 RESID 102 (L): N 115.061 115.061 118.897 -3.836 RESID 102 (L): HA 4.766 4.766 4.044 0.722 RESID 102 (L): C 179.324 179.324 178.761 0.563 RESID 102 (L): CA 57.496 57.496 57.710 -0.214 RESID 102 (L): CB 41.728 41.728 42.123 -0.395 RESID 102 (L): H 7.941 7.941 8.774 -0.834 RESID 103 (L): N 115.920 115.920 117.749 -1.829 RESID 103 (L): HA 4.837 4.837 4.082 0.755 RESID 103 (L): C 178.500 178.500 178.270 0.230 RESID 103 (L): CA 54.889 54.889 57.498 -2.609 RESID 103 (L): CB 43.766 43.766 42.040 1.726 RESID 103 (L): H 8.266 8.266 7.389 0.877 RESID 105 (L): HA 4.635 4.635 4.025 0.610 RESID 105 (L): C 175.743 175.743 178.493 -2.750 RESID 105 (L): CA 58.097 58.097 58.511 -0.414 RESID 105 (L): CB 38.778 38.778 40.888 -2.110 RESID 106 (H): N 122.167 122.167 118.520 3.647 RESID 106 (H): HA 4.266 4.266 4.256 0.010 RESID 106 (H): CA 57.114 57.114 59.210 -2.096 RESID 106 (H): CB 30.125 30.125 29.897 0.228 RESID 106 (H): H 8.252 8.252 8.075 0.177 RESID 107 (N): C 179.694 179.694 176.847 2.847 RESID 107 (N): CA 58.331 58.331 55.779 2.552 RESID 107 (N): CB 41.997 41.997 38.228 3.769 RESID 108 (D): N 122.462 122.462 118.253 4.209 RESID 108 (D): C 179.328 179.328 177.335 1.993 RESID 108 (D): CA 57.689 57.689 56.492 1.197 RESID 108 (D): CB 42.040 42.040 41.608 0.432 RESID 108 (D): H 8.174 8.174 7.739 0.435 RESID 109 (L): N 115.664 115.664 118.765 -3.101 RESID 109 (L): HA 4.852 4.852 4.337 0.515 RESID 109 (L): C 178.510 178.510 178.020 0.490 RESID 109 (L): CA 55.154 55.154 56.035 -0.881 RESID 109 (L): CB 44.148 44.148 42.995 1.153 RESID 109 (L): H 8.380 8.380 7.576 0.804 RESID 110 (H): N 118.905 118.905 117.727 1.178 RESID 110 (H): HA 3.910 3.910 4.269 -0.359 RESID 110 (H): C 176.152 176.152 176.776 -0.624 RESID 110 (H): CA 61.012 61.012 57.642 3.370 RESID 110 (H): CB 28.112 28.112 29.922 -1.810 RESID 110 (H): H 8.518 8.518 8.437 0.081 RESID 111 (E): N 117.923 117.923 118.772 -0.849 RESID 111 (E): HA 3.731 3.731 4.090 -0.359 RESID 111 (E): C 176.596 176.596 177.158 -0.562 RESID 111 (E): CA 58.394 58.394 59.295 -0.901 RESID 111 (E): CB 29.044 29.044 29.906 -0.862 RESID 111 (E): H 8.018 8.018 8.550 -0.532 RESID 112 (Y): N 114.607 114.607 115.606 -0.999 RESID 112 (Y): HA 4.437 4.437 4.409 0.028 RESID 112 (Y): C 174.448 174.448 175.124 -0.676 RESID 112 (Y): CA 57.772 57.772 58.785 -1.013 RESID 112 (Y): CB 39.987 39.987 40.281 -0.293 RESID 112 (Y): H 7.905 7.905 7.873 0.032 RESID 113 (V): N 118.003 118.003 121.288 -3.285 RESID 113 (V): HA 4.106 4.106 3.843 0.263 RESID 113 (V): C 175.134 175.134 175.235 -0.101 RESID 113 (V): CA 62.687 62.687 63.499 -0.812 RESID 113 (V): CB 34.228 34.228 31.525 2.703 RESID 113 (V): H 6.976 6.976 8.242 -1.266 N HA C CA CB H RESID 28 (K): -2.186 0.775 0.228 0.311 1.250 -0.663 RESID 29 (Q): 0.324 0.155 0.301 1.377 0.120 0.995 RESID 30 (E): 1.067 -0.565 -1.435 1.197 -0.524 0.714 RESID 31 (L): 4.858 -0.342 -4.610 -0.607 -0.579 0.929 RESID 32 (I): -5.454 1.456 0.974 -1.990 -1.562 0.097 RESID 33 (L): ----- -0.506 4.974 4.576 -1.931 ----- RESID 34 (V): 0.819 -0.520 3.728 5.994 6.060 -0.740 RESID 35 (L): -6.895 -0.378 -1.595 3.640 -1.052 -0.863 RESID 36 (K): -8.066 ----- 2.286 2.366 1.999 -1.292 RESID 37 (G): 1.667 ----- 0.522 2.328 ----- 0.839 RESID 38 (E): -6.597 0.015 1.094 0.269 -1.557 0.219 RESID 39 (L): -1.736 0.220 1.475 -1.368 2.164 -0.966 RESID 40 (D): -0.117 -0.151 3.059 -1.354 -1.757 0.570 RESID 41 (L): -0.576 -0.952 -0.932 1.574 -1.164 0.524 RESID 42 (H): -10.699 -0.184 2.037 -0.408 -0.770 -0.555 RESID 43 (S): -0.873 -0.117 -0.723 0.916 1.188 -0.602 RESID 44 (K): -2.638 ----- 0.446 3.625 -1.948 0.142 RESID 45 (N): -0.991 0.210 0.811 0.128 -0.157 0.688 RESID 46 (M): -0.233 0.152 0.943 -3.730 -2.061 -0.816 RESID 47 (K): 1.081 -0.040 0.288 0.876 -0.253 0.010 RESID 48 (N): -1.687 -0.572 0.347 -0.359 -0.235 -0.418 RESID 49 (V): 0.385 0.218 -0.950 -0.692 0.970 0.047 RESID 50 (I): 2.140 0.844 1.763 -7.429 2.817 0.609 RESID 51 (N): -0.696 -0.449 0.966 0.226 -0.316 0.305 RESID 52 (N): -0.616 -0.039 -0.729 0.136 -0.240 -0.422 RESID 53 (A): 1.178 0.542 1.323 -0.388 -0.435 -0.952 RESID 54 (K): 0.658 -0.217 -0.453 1.400 -0.310 0.908 RESID 55 (K): -0.292 -0.046 0.365 1.035 -0.057 -0.126 RESID 56 (N): 1.265 0.128 1.531 0.068 -1.066 -0.272 RESID 57 (L): 1.433 0.410 -0.607 -0.383 0.778 0.501 RESID 58 (E): 1.774 0.037 -1.584 1.966 1.439 0.556 RESID 59 (K): -0.942 0.561 -0.646 0.712 0.626 0.626 RESID 60 (Y): 1.753 -0.124 0.697 2.187 -0.110 0.067 RESID 61 (F): -2.224 -0.042 1.643 0.286 -1.523 0.390 RESID 62 (K): 0.578 0.240 0.342 0.169 0.405 0.112 RESID 63 (E): -1.600 -0.286 -0.614 0.132 -1.062 -0.279 RESID 64 (H): -3.442 -0.199 -1.658 2.297 1.456 -1.188 RESID 65 (F): 1.626 0.881 1.109 -4.126 1.860 0.162 RESID 66 (K): 2.373 0.605 2.980 3.428 -0.898 0.389 RESID 67 (E): -6.650 -0.167 0.721 1.539 -3.365 0.697 RESID 68 (F): 1.618 -0.514 -0.880 1.893 0.788 -1.066 RESID 69 (D): 2.803 -0.079 -0.923 0.635 -2.030 -0.769 RESID 70 (K): -8.899 -0.220 1.297 0.859 -0.691 -0.866 RESID 71 (I): 0.068 0.335 0.969 -1.490 -1.511 1.260 RESID 72 (S): 1.382 -0.107 -0.327 1.163 -0.322 0.710 RESID 73 (Y): 0.190 0.727 -0.128 -0.818 1.421 -0.271 RESID 74 (D): 0.480 0.587 1.164 0.469 0.978 0.990 RESID 75 (I): ----- -0.311 1.683 -1.170 0.254 -0.776 RESID 76 (S): -1.463 0.611 1.243 0.090 -1.549 0.091 RESID 77 (T): 2.517 0.869 -0.818 -4.145 2.551 0.241 RESID 78 (P): ----- ----- 2.459 -1.323 0.277 ----- RESID 79 (I): 4.420 0.349 1.178 6.329 -2.317 0.829 RESID 80 (N): -2.852 -0.207 4.318 2.883 1.252 -0.232 RESID 81 (F): 6.225 ----- -0.344 -2.130 -1.473 0.172 RESID 82 (L): -3.646 0.506 -1.230 0.103 3.741 1.120 RESID 83 (C): 1.189 0.503 -0.158 -0.798 -0.612 0.538 RESID 84 (I): -2.543 -0.127 0.022 -0.362 1.461 0.563 RESID 85 (F): -0.825 0.072 0.758 1.575 -1.696 0.146 RESID 86 (I): 0.102 0.174 0.496 -1.833 -1.587 0.598 RESID 87 (P): ----- 0.249 2.214 0.045 0.540 ----- RESID 88 (T): -4.600 -0.008 3.701 -1.009 -4.380 -0.138 RESID 89 (L): -3.214 -0.517 0.210 1.511 -0.271 -0.762 RESID 90 (F): -9.279 1.103 0.837 -2.855 2.363 -1.129 RESID 91 (D): 1.271 -0.026 -0.990 -2.178 0.946 1.340 RESID 92 (M): -5.836 0.137 -0.717 0.134 -0.047 0.919 RESID 93 (N): -3.274 0.177 0.497 0.217 0.910 0.135 RESID 94 (N): 5.129 0.742 2.516 -1.987 0.215 -0.282 RESID 95 (M): 1.864 -0.639 2.154 1.885 -1.865 -0.531 RESID 96 (D): -1.338 -0.189 -1.537 -0.113 -2.181 -0.443 RESID 97 (L): -1.211 0.703 -3.265 -2.906 -0.813 -0.230 RESID 98 (L): -0.509 -0.625 -0.790 -0.601 -2.439 -0.318 RESID 99 (K): -1.100 -0.463 -1.254 1.534 0.268 -0.782 RESID 100 (Q): -3.707 -0.308 0.235 -0.303 -1.334 -0.404 RESID 101 (A): -1.570 -0.769 -0.886 0.059 -0.429 -0.505 RESID 102 (L): -3.836 0.722 0.563 -0.214 -0.395 -0.834 RESID 103 (L): -1.829 0.755 0.230 -2.609 1.726 0.877 RESID 105 (L): ----- 0.610 -2.750 -0.414 -2.110 ----- RESID 106 (H): 3.647 0.010 ----- -2.096 0.228 0.177 RESID 107 (N): ----- ----- 2.847 2.552 3.769 ----- RESID 108 (D): 4.209 ----- 1.993 1.197 0.432 0.435 RESID 109 (L): -3.101 0.515 0.490 -0.881 1.153 0.804 RESID 110 (H): 1.178 -0.359 -0.624 3.370 -1.810 0.081 RESID 111 (E): -0.849 -0.359 -0.562 -0.901 -0.862 -0.532 RESID 112 (Y): -0.999 0.028 -0.676 -1.013 -0.293 0.032 RESID 113 (V): -3.285 0.263 -0.101 -0.812 2.703 -1.266 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 79 Average Difference: 0.908 +/- 3.303 ppm DATA CS_STAT_INFO HA RMS: 0.483 ppm Count: 79 Average Difference: -0.075 +/- 0.481 ppm DATA CS_STAT_INFO C RMS: 1.680 ppm Count: 85 Average Difference: -0.454 +/- 1.627 ppm DATA CS_STAT_INFO CA RMS: 2.149 ppm Count: 86 Average Difference: -0.217 +/- 2.150 ppm DATA CS_STAT_INFO CB RMS: 1.688 ppm Count: 85 Average Difference: 0.110 +/- 1.695 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 80 Average Difference: -0.011 +/- 0.671 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.723 -0.384 RESID 27 (S): C 175.743 175.743 173.407 2.336 RESID 27 (S): CA 60.497 60.497 58.274 2.223 RESID 27 (S): CB 63.659 63.659 63.650 0.009 RESID 28 (K): N 118.099 118.099 123.517 -5.418 RESID 28 (K): HA 5.218 5.218 4.616 0.602 RESID 28 (K): C 175.699 175.699 175.963 -0.264 RESID 28 (K): CA 55.545 55.545 55.373 0.172 RESID 28 (K): CB 35.913 35.913 32.251 3.662 RESID 28 (K): H 7.785 7.785 8.056 -0.271 RESID 29 (Q): N 122.481 122.481 125.710 -3.229 RESID 29 (Q): HA 4.738 4.738 4.595 0.143 RESID 29 (Q): C 174.277 174.277 174.193 0.084 RESID 29 (Q): CA 55.525 55.525 55.110 0.415 RESID 29 (Q): CB 32.870 32.870 32.274 0.596 RESID 29 (Q): H 9.283 9.283 8.409 0.874 RESID 30 (E): N 122.881 122.881 123.721 -0.840 RESID 30 (E): HA 4.276 4.276 4.970 -0.694 RESID 30 (E): C 173.313 173.313 174.547 -1.234 RESID 30 (E): CA 55.954 55.954 54.335 1.619 RESID 30 (E): CB 31.054 31.054 32.396 -1.342 RESID 30 (E): H 9.188 9.188 8.634 0.554 RESID 31 (L): N 130.328 130.328 124.058 6.270 RESID 31 (L): HA 4.293 4.293 4.663 -0.370 RESID 31 (L): C 171.909 171.909 176.409 -4.500 RESID 31 (L): CA 53.281 53.281 53.949 -0.668 RESID 31 (L): CB 42.450 42.450 44.127 -1.677 RESID 31 (L): H 9.016 9.016 8.003 1.013 RESID 32 (I): N 120.632 120.632 121.745 -1.113 RESID 32 (I): HA 5.528 5.528 4.527 1.001 RESID 32 (I): C 175.735 175.735 175.038 0.697 RESID 32 (I): CA 59.224 59.224 60.922 -1.698 RESID 32 (I): CB 36.625 36.625 38.057 -1.432 RESID 32 (I): H 8.738 8.738 8.332 0.406 RESID 33 (L): HA 3.997 3.997 4.699 -0.702 RESID 33 (L): C 180.030 180.030 175.305 4.725 RESID 33 (L): CA 58.333 58.333 53.220 5.113 RESID 33 (L): CB 41.433 41.433 46.127 -4.694 RESID 34 (V): N 124.025 124.025 118.097 5.928 RESID 34 (V): HA 3.617 3.617 4.006 -0.389 RESID 34 (V): C 178.222 178.222 174.647 3.575 RESID 34 (V): CA 66.122 66.122 60.908 5.214 RESID 34 (V): CB 37.942 37.942 33.403 4.539 RESID 34 (V): H 7.751 7.751 8.164 -0.413 RESID 35 (L): N 120.009 120.009 128.618 -8.609 RESID 35 (L): HA 4.276 4.276 4.223 0.053 RESID 35 (L): C 175.855 175.855 176.050 -0.195 RESID 35 (L): CA 57.375 57.375 55.716 1.659 RESID 35 (L): CB 43.089 43.089 42.614 0.475 RESID 35 (L): H 7.532 7.532 8.438 -0.906 RESID 36 (K): N 115.805 115.805 123.498 -7.693 RESID 36 (K): C 178.903 178.903 175.277 3.626 RESID 36 (K): CA 58.347 58.347 54.653 3.694 RESID 36 (K): CB 32.903 32.903 36.068 -3.165 RESID 36 (K): H 7.501 7.501 8.474 -0.973 RESID 37 (G): N 110.626 110.626 107.788 2.838 RESID 37 (G): C 174.865 174.865 173.274 1.591 RESID 37 (G): CA 47.466 47.466 45.252 2.214 RESID 37 (G): H 8.811 8.811 8.406 0.405 RESID 38 (E): N 116.098 116.098 123.992 -7.894 RESID 38 (E): HA 4.302 4.302 4.593 -0.291 RESID 38 (E): C 176.681 176.681 176.852 -0.171 RESID 38 (E): CA 57.184 57.184 56.399 0.785 RESID 38 (E): CB 28.829 28.829 32.053 -3.224 RESID 38 (E): H 8.763 8.763 8.675 0.088 RESID 39 (L): N 119.439 119.439 124.611 -5.172 RESID 39 (L): HA 4.266 4.266 3.825 0.441 RESID 39 (L): C 176.016 176.016 175.810 0.206 RESID 39 (L): CA 54.725 54.725 56.879 -2.154 RESID 39 (L): CB 43.602 43.602 41.818 1.784 RESID 39 (L): H 7.167 7.167 8.631 -1.464 RESID 40 (D): N 120.105 120.105 115.931 4.174 RESID 40 (D): HA 4.728 4.728 4.754 -0.026 RESID 40 (D): C 178.198 178.198 174.598 3.600 RESID 40 (D): CA 52.190 52.190 53.258 -1.069 RESID 40 (D): CB 40.557 40.557 43.432 -2.875 RESID 40 (D): H 8.596 8.596 8.104 0.492 RESID 41 (L): N 125.023 125.023 122.232 2.791 RESID 41 (L): HA 3.753 3.753 4.313 -0.560 RESID 41 (L): C 175.113 175.113 176.906 -1.793 RESID 41 (L): CA 56.667 56.667 56.321 0.346 RESID 41 (L): CB 39.849 39.849 40.744 -0.895 RESID 41 (L): H 9.029 9.029 8.465 0.564 RESID 42 (H): N 113.184 113.184 122.274 -9.090 RESID 42 (H): HA 4.524 4.524 4.636 -0.112 RESID 42 (H): C 175.855 175.855 175.011 0.844 RESID 42 (H): CA 55.916 55.916 55.245 0.672 RESID 42 (H): CB 30.137 30.137 31.281 -1.144 RESID 42 (H): H 8.065 8.065 8.563 -0.498 RESID 43 (S): N 116.013 116.013 114.903 1.110 RESID 43 (S): HA 4.524 4.524 4.336 0.188 RESID 43 (S): C 174.426 174.426 174.843 -0.417 RESID 43 (S): CA 58.206 58.206 58.418 -0.212 RESID 43 (S): CB 65.517 65.517 62.303 3.214 RESID 43 (S): H 7.511 7.511 8.678 -1.167 RESID 44 (K): N 123.332 123.332 120.014 3.318 RESID 44 (K): C 177.791 177.791 177.484 0.307 RESID 44 (K): CA 59.456 59.456 58.287 1.169 RESID 44 (K): CB 30.172 30.172 32.339 -2.167 RESID 44 (K): H 8.846 8.846 8.532 0.314 RESID 45 (N): N 118.501 118.501 118.211 0.290 RESID 45 (N): HA 4.470 4.470 4.348 0.121 RESID 45 (N): C 177.817 177.817 177.264 0.553 RESID 45 (N): CA 56.928 56.928 55.608 1.319 RESID 45 (N): CB 38.404 38.404 37.269 1.135 RESID 45 (N): H 8.545 8.545 8.388 0.157 RESID 46 (M): N 116.171 116.171 118.034 -1.863 RESID 46 (M): HA 4.471 4.471 4.484 -0.013 RESID 46 (M): C 178.964 178.964 178.420 0.544 RESID 46 (M): CA 55.467 55.467 58.710 -3.243 RESID 46 (M): CB 29.707 29.707 32.151 -2.444 RESID 46 (M): H 7.379 7.379 7.755 -0.376 RESID 47 (K): N 121.054 121.054 118.902 2.152 RESID 47 (K): HA 3.884 3.884 4.044 -0.160 RESID 47 (K): C 179.310 179.310 178.671 0.639 RESID 47 (K): CA 60.339 60.339 59.536 0.803 RESID 47 (K): CB 31.750 31.750 32.237 -0.487 RESID 47 (K): H 8.450 8.450 7.593 0.857 RESID 48 (N): N 117.137 117.137 118.720 -1.583 RESID 48 (N): HA 3.881 3.881 4.539 -0.658 RESID 48 (N): C 177.733 177.733 177.609 0.124 RESID 48 (N): CA 56.540 56.540 55.989 0.551 RESID 48 (N): CB 38.333 38.333 38.620 -0.286 RESID 48 (N): H 7.896 7.896 8.123 -0.227 RESID 49 (V): N 121.225 121.225 120.094 1.131 RESID 49 (V): HA 3.679 3.679 3.614 0.065 RESID 49 (V): C 176.675 176.675 177.292 -0.617 RESID 49 (V): CA 66.434 66.434 66.039 0.395 RESID 49 (V): CB 32.069 32.069 31.564 0.505 RESID 49 (V): H 7.869 7.869 7.543 0.326 RESID 50 (I): N 120.523 120.523 119.741 0.782 RESID 50 (I): HA 4.250 4.250 3.396 0.854 RESID 50 (I): C 179.831 179.831 177.490 2.341 RESID 50 (I): CA 57.940 57.940 64.823 -6.883 RESID 50 (I): CB 40.112 40.112 37.869 2.243 RESID 50 (I): H 8.093 8.093 7.606 0.487 RESID 51 (N): N 117.280 117.280 117.929 -0.649 RESID 51 (N): HA 4.019 4.019 4.439 -0.420 RESID 51 (N): C 178.496 178.496 177.480 1.016 RESID 51 (N): CA 56.612 56.612 56.302 0.310 RESID 51 (N): CB 38.355 38.355 38.112 0.243 RESID 51 (N): H 7.953 7.953 7.733 0.220 RESID 52 (N): N 118.893 118.893 119.134 -0.241 RESID 52 (N): HA 4.415 4.415 4.427 -0.012 RESID 52 (N): C 176.434 176.434 177.101 -0.667 RESID 52 (N): CA 56.770 56.770 56.477 0.293 RESID 52 (N): CB 38.353 38.353 38.621 -0.268 RESID 52 (N): H 8.347 8.347 7.902 0.445 RESID 53 (A): N 122.291 122.291 121.760 0.531 RESID 53 (A): HA 4.514 4.514 4.022 0.492 RESID 53 (A): C 180.689 180.689 179.560 1.129 RESID 53 (A): CA 54.901 54.901 55.040 -0.139 RESID 53 (A): CB 17.901 17.901 18.264 -0.363 RESID 53 (A): H 7.706 7.706 8.710 -1.004 RESID 54 (K): N 119.091 119.091 118.753 0.338 RESID 54 (K): HA 3.837 3.837 4.103 -0.266 RESID 54 (K): C 178.066 178.066 178.425 -0.359 RESID 54 (K): CA 60.306 60.306 59.352 0.953 RESID 54 (K): CB 32.088 32.088 32.445 -0.357 RESID 54 (K): H 8.375 8.375 7.495 0.880 RESID 55 (K): N 119.370 119.370 119.276 0.094 RESID 55 (K): HA 3.873 3.873 3.884 -0.011 RESID 55 (K): C 179.819 179.819 179.064 0.755 RESID 55 (K): CA 60.286 60.286 59.499 0.787 RESID 55 (K): CB 31.990 31.990 32.359 -0.369 RESID 55 (K): H 8.259 8.259 8.038 0.221 RESID 56 (N): N 119.303 119.303 117.637 1.666 RESID 56 (N): HA 4.409 4.409 4.213 0.196 RESID 56 (N): C 178.899 178.899 177.191 1.708 RESID 56 (N): CA 55.740 55.740 55.480 0.260 RESID 56 (N): CB 37.103 37.103 38.096 -0.993 RESID 56 (N): H 8.235 8.235 8.275 -0.040 RESID 57 (L): N 123.252 123.252 120.872 2.380 RESID 57 (L): HA 4.682 4.682 4.043 0.639 RESID 57 (L): C 178.541 178.541 178.423 0.118 RESID 57 (L): CA 58.199 58.199 58.582 -0.383 RESID 57 (L): CB 42.626 42.626 41.992 0.634 RESID 57 (L): H 8.210 8.210 7.629 0.581 RESID 58 (E): N 118.795 118.795 117.104 1.691 RESID 58 (E): HA 4.003 4.003 3.922 0.081 RESID 58 (E): C 177.333 177.333 178.794 -1.461 RESID 58 (E): CA 61.145 61.145 59.105 2.040 RESID 58 (E): CB 30.312 30.312 28.729 1.583 RESID 58 (E): H 8.846 8.846 7.975 0.871 RESID 59 (K): N 118.325 118.325 119.673 -1.348 RESID 59 (K): HA 4.475 4.475 3.859 0.616 RESID 59 (K): C 178.428 178.428 178.669 -0.241 RESID 59 (K): CA 60.145 60.145 59.072 1.073 RESID 59 (K): CB 32.688 32.688 32.102 0.586 RESID 59 (K): H 8.373 8.373 7.194 1.179 RESID 60 (Y): N 119.345 119.345 117.709 1.636 RESID 60 (Y): HA 4.327 4.327 4.366 -0.039 RESID 60 (Y): C 178.899 178.899 178.493 0.406 RESID 60 (Y): CA 62.394 62.394 59.312 3.082 RESID 60 (Y): CB 38.294 38.294 37.784 0.510 RESID 60 (Y): H 7.532 7.532 7.123 0.409 RESID 61 (F): N 118.931 118.931 120.119 -1.188 RESID 61 (F): HA 4.328 4.328 4.525 -0.197 RESID 61 (F): C 178.450 178.450 177.612 0.838 RESID 61 (F): CA 62.394 62.394 61.356 1.038 RESID 61 (F): CB 37.923 37.923 39.237 -1.314 RESID 61 (F): H 8.607 8.607 7.702 0.905 RESID 62 (K): N 118.337 118.337 118.993 -0.656 RESID 62 (K): HA 4.302 4.302 4.063 0.239 RESID 62 (K): C 178.333 178.333 177.524 0.809 RESID 62 (K): CA 59.311 59.311 58.932 0.379 RESID 62 (K): CB 32.849 32.849 32.609 0.240 RESID 62 (K): H 8.615 8.615 8.348 0.267 RESID 63 (E): N 116.360 116.360 116.866 -0.506 RESID 63 (E): HA 3.926 3.926 4.189 -0.263 RESID 63 (E): C 177.317 177.317 177.743 -0.426 RESID 63 (E): CA 58.316 58.316 57.813 0.503 RESID 63 (E): CB 29.356 29.356 30.842 -1.486 RESID 63 (E): H 7.547 7.547 7.811 -0.264 RESID 64 (H): N 113.580 113.580 117.455 -3.875 RESID 64 (H): HA 4.421 4.421 4.662 -0.241 RESID 64 (H): C 173.911 173.911 175.025 -1.114 RESID 64 (H): CA 58.082 58.082 55.717 2.365 RESID 64 (H): CB 31.835 31.835 30.796 1.039 RESID 64 (H): H 7.013 7.013 8.072 -1.059 RESID 65 (F): N 119.434 119.434 118.594 0.840 RESID 65 (F): HA 4.936 4.936 4.353 0.583 RESID 65 (F): C 175.232 175.232 175.079 0.153 RESID 65 (F): CA 57.223 57.223 58.603 -1.380 RESID 65 (F): CB 40.362 40.362 39.063 1.299 RESID 65 (F): H 8.340 8.340 7.575 0.765 RESID 66 (K): N 123.217 123.217 122.646 0.571 RESID 66 (K): HA 4.288 4.288 3.650 0.638 RESID 66 (K): C 177.685 177.685 175.862 1.823 RESID 66 (K): CA 58.798 58.798 57.668 1.130 RESID 66 (K): CB 32.473 32.473 31.829 0.644 RESID 66 (K): H 8.590 8.590 8.469 0.121 RESID 67 (E): N 117.085 117.085 124.359 -7.274 RESID 67 (E): HA 4.361 4.361 4.181 0.180 RESID 67 (E): C 175.770 175.770 175.722 0.048 RESID 67 (E): CA 56.364 56.364 56.481 -0.117 RESID 67 (E): CB 29.103 29.103 30.736 -1.633 RESID 67 (E): H 8.969 8.969 8.299 0.670 RESID 68 (F): N 121.127 121.127 120.625 0.502 RESID 68 (F): HA 4.272 4.272 4.261 0.011 RESID 68 (F): C 173.621 173.621 175.157 -1.536 RESID 68 (F): CA 59.096 59.096 57.912 1.184 RESID 68 (F): CB 40.772 40.772 38.554 2.217 RESID 68 (F): H 7.752 7.752 7.815 -0.063 RESID 69 (D): N 125.720 125.720 121.860 3.860 RESID 69 (D): HA 4.603 4.603 4.463 0.140 RESID 69 (D): C 173.387 173.387 175.334 -1.947 RESID 69 (D): CA 54.881 54.881 54.312 0.569 RESID 69 (D): CB 41.806 41.806 42.291 -0.485 RESID 69 (D): H 7.767 7.767 8.317 -0.550 RESID 70 (K): N 115.004 115.004 119.477 -4.473 RESID 70 (K): HA 4.449 4.449 4.648 -0.199 RESID 70 (K): C 175.841 175.841 175.043 0.798 RESID 70 (K): CA 55.486 55.486 54.983 0.503 RESID 70 (K): CB 34.781 34.781 34.914 -0.133 RESID 70 (K): H 7.305 7.305 8.027 -0.722 RESID 71 (I): N 122.809 122.809 119.926 2.883 RESID 71 (I): HA 4.709 4.709 4.386 0.323 RESID 71 (I): C 175.120 175.120 174.886 0.234 RESID 71 (I): CA 59.252 59.252 60.407 -1.155 RESID 71 (I): CB 39.302 39.302 40.388 -1.085 RESID 71 (I): H 9.522 9.522 8.442 1.080 RESID 72 (S): N 121.741 121.741 119.061 2.680 RESID 72 (S): HA 4.920 4.920 5.063 -0.143 RESID 72 (S): C 172.157 172.157 172.728 -0.571 RESID 72 (S): CA 57.730 57.730 56.824 0.906 RESID 72 (S): CB 65.634 65.634 65.879 -0.244 RESID 72 (S): H 8.760 8.760 8.426 0.334 RESID 73 (Y): N 118.245 118.245 117.145 1.100 RESID 73 (Y): HA 5.721 5.721 4.998 0.723 RESID 73 (Y): C 173.231 173.231 173.326 -0.095 RESID 73 (Y): CA 56.230 56.230 57.021 -0.791 RESID 73 (Y): CB 42.383 42.383 40.636 1.747 RESID 73 (Y): H 8.275 8.275 8.448 -0.173 RESID 74 (D): N 120.379 120.379 120.282 0.097 RESID 74 (D): HA 5.055 5.055 4.676 0.379 RESID 74 (D): C 174.827 174.827 173.704 1.123 RESID 74 (D): CA 53.601 53.601 53.425 0.176 RESID 74 (D): CB 45.640 45.640 44.763 0.877 RESID 74 (D): H 9.332 9.332 8.464 0.868 RESID 75 (I): HA 4.584 4.584 4.399 0.185 RESID 75 (I): C 177.411 177.411 174.561 2.850 RESID 75 (I): CA 59.209 59.209 60.093 -0.884 RESID 75 (I): CB 40.768 40.768 40.563 0.205 RESID 75 (I): H 7.501 7.501 8.184 -0.683 RESID 76 (S): N 117.836 117.836 125.945 -8.109 RESID 76 (S): HA 5.450 5.450 4.927 0.523 RESID 76 (S): C 173.767 173.767 175.156 -1.389 RESID 76 (S): CA 57.758 57.758 57.280 0.478 RESID 76 (S): CB 64.462 64.462 62.393 2.069 RESID 76 (S): H 9.050 9.050 8.486 0.564 RESID 77 (T): N 117.435 117.435 119.396 -1.961 RESID 77 (T): HA 4.959 4.959 4.249 0.710 RESID 77 (T): C 172.636 172.636 175.133 -2.497 RESID 77 (T): CA 58.870 58.870 66.695 -7.825 RESID 77 (T): CB 69.935 69.935 67.066 2.869 RESID 77 (T): H 8.601 8.601 8.228 0.373 RESID 78 (P): C 179.328 179.328 176.947 2.381 RESID 78 (P): CA 63.483 63.483 65.660 -2.177 RESID 78 (P): CB 32.162 32.162 30.928 1.234 RESID 79 (I): N 120.707 120.707 115.366 5.341 RESID 79 (I): HA 4.621 4.621 4.227 0.394 RESID 79 (I): C 177.212 177.212 176.384 0.828 RESID 79 (I): CA 65.921 65.921 60.277 5.644 RESID 79 (I): CB 37.468 37.468 37.265 0.203 RESID 79 (I): H 8.227 8.227 7.566 0.661 RESID 80 (N): N 118.168 118.168 117.636 0.532 RESID 80 (N): HA 4.430 4.430 4.383 0.047 RESID 80 (N): C 178.172 178.172 173.679 4.493 RESID 80 (N): CA 56.763 56.763 55.052 1.711 RESID 80 (N): CB 38.087 38.087 37.702 0.385 RESID 80 (N): H 8.466 8.466 8.256 0.210 RESID 81 (F): N 129.059 129.059 114.474 14.585 RESID 81 (F): C 174.016 174.016 173.908 0.108 RESID 81 (F): CA 54.819 54.819 56.817 -1.998 RESID 81 (F): CB 39.773 39.773 43.011 -3.238 RESID 81 (F): H 9.152 9.152 7.826 1.326 RESID 82 (L): N 124.640 124.640 120.482 4.158 RESID 82 (L): HA 4.993 4.993 4.639 0.354 RESID 82 (L): C 173.695 173.695 175.944 -2.249 RESID 82 (L): CA 53.750 53.750 53.828 -0.078 RESID 82 (L): CB 44.936 44.936 43.412 1.524 RESID 82 (L): H 9.147 9.147 8.223 0.924 RESID 83 (C): N 126.066 126.066 124.453 1.613 RESID 83 (C): HA 5.238 5.238 4.605 0.633 RESID 83 (C): C 173.733 173.733 173.578 0.155 RESID 83 (C): CA 56.361 56.361 57.386 -1.025 RESID 83 (C): CB 28.374 28.374 27.605 0.769 RESID 83 (C): H 9.065 9.065 8.398 0.667 RESID 84 (I): N 126.110 126.110 126.209 -0.099 RESID 84 (I): HA 4.359 4.359 4.145 0.214 RESID 84 (I): C 174.745 174.745 173.758 0.987 RESID 84 (I): CA 60.519 60.519 61.280 -0.761 RESID 84 (I): CB 40.358 40.358 38.611 1.747 RESID 84 (I): H 9.426 9.426 7.975 1.451 RESID 85 (F): N 126.315 126.315 127.090 -0.775 RESID 85 (F): HA 5.019 5.019 4.962 0.057 RESID 85 (F): C 175.358 175.358 174.768 0.590 RESID 85 (F): CA 57.731 57.731 56.352 1.379 RESID 85 (F): CB 38.742 38.742 40.822 -2.079 RESID 85 (F): H 8.337 8.337 8.186 0.151 RESID 86 (I): N 126.561 126.561 125.426 1.135 RESID 86 (I): HA 4.903 4.903 4.923 -0.020 RESID 86 (I): C 173.967 173.967 173.467 0.500 RESID 86 (I): CA 55.386 55.386 57.015 -1.629 RESID 86 (I): CB 38.811 38.811 41.001 -2.190 RESID 86 (I): H 9.161 9.161 9.323 -0.162 RESID 87 (P): HA 5.022 5.022 4.658 0.364 RESID 87 (P): C 177.938 177.938 175.350 2.588 RESID 87 (P): CA 62.508 62.508 62.706 -0.198 RESID 87 (P): CB 32.534 32.534 30.899 1.635 RESID 88 (T): N 113.282 113.282 118.643 -5.361 RESID 88 (T): HA 4.486 4.486 4.713 -0.227 RESID 88 (T): C 176.082 176.082 173.122 2.960 RESID 88 (T): CA 60.306 60.306 61.449 -1.143 RESID 88 (T): CB 66.727 66.727 72.576 -5.848 RESID 88 (T): H 8.003 8.003 7.942 0.061 RESID 89 (L): N 122.317 122.317 124.714 -2.397 RESID 89 (L): HA 4.009 4.009 4.608 -0.599 RESID 89 (L): C 175.776 175.776 175.487 0.289 RESID 89 (L): CA 53.969 53.969 53.718 0.251 RESID 89 (L): CB 41.996 41.996 42.620 -0.625 RESID 89 (L): H 7.822 7.822 8.547 -0.725 RESID 90 (F): N 114.801 114.801 118.060 -3.259 RESID 90 (F): HA 5.560 5.560 4.135 1.425 RESID 90 (F): C 175.869 175.869 174.014 1.855 RESID 90 (F): CA 55.096 55.096 58.749 -3.653 RESID 90 (F): CB 40.107 40.107 38.593 1.514 RESID 90 (F): H 7.110 7.110 8.063 -0.953 RESID 91 (D): N 127.244 127.244 123.467 3.777 RESID 91 (D): HA 4.557 4.557 3.978 0.579 RESID 91 (D): C 175.684 175.684 174.210 1.474 RESID 91 (D): CA 52.969 52.969 54.301 -1.332 RESID 91 (D): CB 42.216 42.216 41.940 0.276 RESID 91 (D): H 9.852 9.852 8.289 1.563 RESID 92 (M): N 113.730 113.730 118.551 -4.821 RESID 92 (M): HA 4.278 4.278 4.391 -0.113 RESID 92 (M): C 177.571 177.571 175.549 2.022 RESID 92 (M): CA 58.815 58.815 54.014 4.801 RESID 92 (M): CB 32.010 32.010 33.791 -1.781 RESID 92 (M): H 8.574 8.574 7.502 1.073 RESID 93 (N): N 115.175 115.175 117.173 -1.998 RESID 93 (N): HA 4.749 4.749 4.383 0.366 RESID 93 (N): C 176.300 176.300 174.759 1.541 RESID 93 (N): CA 55.193 55.193 53.865 1.328 RESID 93 (N): CB 39.426 39.426 37.551 1.875 RESID 93 (N): H 8.576 8.576 8.961 -0.386 RESID 94 (N): N 119.005 119.005 115.630 3.375 RESID 94 (N): HA 5.191 5.191 4.572 0.619 RESID 94 (N): C 177.230 177.230 176.706 0.524 RESID 94 (N): CA 52.631 52.631 55.230 -2.599 RESID 94 (N): CB 38.093 38.093 38.343 -0.250 RESID 94 (N): H 8.049 8.049 8.672 -0.623 RESID 95 (M): N 117.771 117.771 118.004 -0.233 RESID 95 (M): HA 4.048 4.048 4.336 -0.288 RESID 95 (M): C 178.005 178.005 176.740 1.265 RESID 95 (M): CA 58.275 58.275 57.634 0.641 RESID 95 (M): CB 32.327 32.327 32.799 -0.472 RESID 95 (M): H 7.489 7.489 8.066 -0.577 RESID 96 (D): N 115.629 115.629 115.611 0.018 RESID 96 (D): HA 4.603 4.603 4.775 -0.172 RESID 96 (D): C 175.593 175.593 174.457 1.136 RESID 96 (D): CA 54.940 54.940 54.299 0.641 RESID 96 (D): CB 39.445 39.445 42.757 -3.312 RESID 96 (D): H 7.777 7.777 7.913 -0.136 RESID 97 (L): N 116.343 116.343 123.193 -6.850 RESID 97 (L): HA 4.617 4.617 4.491 0.126 RESID 97 (L): C 174.835 174.835 177.379 -2.544 RESID 97 (L): CA 54.433 54.433 56.538 -2.105 RESID 97 (L): CB 39.082 39.082 42.700 -3.618 RESID 97 (L): H 8.027 8.027 8.390 -0.363 RESID 98 (L): N 118.769 118.769 122.565 -3.796 RESID 98 (L): HA 3.364 3.364 3.959 -0.595 RESID 98 (L): C 177.586 177.586 177.821 -0.235 RESID 98 (L): CA 57.219 57.219 57.482 -0.263 RESID 98 (L): CB 39.100 39.100 41.824 -2.724 RESID 98 (L): H 7.798 7.798 8.546 -0.748 RESID 99 (K): N 117.567 117.567 119.111 -1.544 RESID 99 (K): HA 3.416 3.416 3.828 -0.412 RESID 99 (K): C 177.639 177.639 179.144 -1.505 RESID 99 (K): CA 60.833 60.833 59.446 1.387 RESID 99 (K): CB 32.044 32.044 31.906 0.138 RESID 99 (K): H 7.603 7.603 8.033 -0.430 RESID 100 (Q): N 114.564 114.564 117.795 -3.231 RESID 100 (Q): HA 3.812 3.812 4.176 -0.364 RESID 100 (Q): C 178.165 178.165 178.141 0.024 RESID 100 (Q): CA 58.784 58.784 58.545 0.239 RESID 100 (Q): CB 27.483 27.483 28.616 -1.133 RESID 100 (Q): H 7.625 7.625 7.860 -0.235 RESID 101 (A): N 121.499 121.499 123.257 -1.758 RESID 101 (A): HA 3.288 3.288 4.099 -0.811 RESID 101 (A): C 178.865 178.865 179.641 -0.776 RESID 101 (A): CA 54.964 54.964 55.020 -0.056 RESID 101 (A): CB 17.861 17.861 18.329 -0.468 RESID 101 (A): H 7.355 7.355 7.857 -0.502 RESID 102 (L): N 115.061 115.061 118.588 -3.527 RESID 102 (L): HA 4.766 4.766 4.124 0.642 RESID 102 (L): C 179.324 179.324 178.810 0.514 RESID 102 (L): CA 57.496 57.496 57.140 0.356 RESID 102 (L): CB 41.728 41.728 42.301 -0.573 RESID 102 (L): H 7.941 7.941 8.489 -0.548 RESID 103 (L): N 115.920 115.920 119.930 -4.010 RESID 103 (L): HA 4.837 4.837 4.069 0.768 RESID 103 (L): C 178.500 178.500 178.940 -0.440 RESID 103 (L): CA 54.889 54.889 57.905 -3.016 RESID 103 (L): CB 43.766 43.766 42.120 1.647 RESID 103 (L): H 8.266 8.266 7.670 0.596 RESID 105 (L): HA 4.635 4.635 4.088 0.547 RESID 105 (L): C 175.743 175.743 178.563 -2.820 RESID 105 (L): CA 58.097 58.097 57.870 0.227 RESID 105 (L): CB 38.778 38.778 41.040 -2.262 RESID 106 (H): N 122.167 122.167 117.359 4.808 RESID 106 (H): HA 4.266 4.266 4.190 0.076 RESID 106 (H): CA 57.114 57.114 59.915 -2.801 RESID 106 (H): CB 30.125 30.125 30.159 -0.034 RESID 106 (H): H 8.252 8.252 8.276 -0.024 RESID 107 (N): C 179.694 179.694 176.405 3.289 RESID 107 (N): CA 58.331 58.331 55.595 2.736 RESID 107 (N): CB 41.997 41.997 38.370 3.627 RESID 108 (D): N 122.462 122.462 117.855 4.607 RESID 108 (D): C 179.328 179.328 176.898 2.430 RESID 108 (D): CA 57.689 57.689 55.053 2.636 RESID 108 (D): CB 42.040 42.040 40.874 1.166 RESID 108 (D): H 8.174 8.174 7.643 0.531 RESID 109 (L): N 115.664 115.664 120.004 -4.340 RESID 109 (L): HA 4.852 4.852 4.014 0.838 RESID 109 (L): C 178.510 178.510 178.408 0.102 RESID 109 (L): CA 55.154 55.154 57.755 -2.602 RESID 109 (L): CB 44.148 44.148 42.155 1.993 RESID 109 (L): H 8.380 8.380 7.136 1.244 RESID 110 (H): N 118.905 118.905 115.656 3.249 RESID 110 (H): HA 3.910 3.910 4.173 -0.263 RESID 110 (H): C 176.152 176.152 176.958 -0.806 RESID 110 (H): CA 61.012 61.012 57.356 3.656 RESID 110 (H): CB 28.112 28.112 29.218 -1.107 RESID 110 (H): H 8.518 8.518 7.290 1.228 RESID 111 (E): N 117.923 117.923 119.497 -1.574 RESID 111 (E): HA 3.731 3.731 4.196 -0.465 RESID 111 (E): C 176.596 176.596 176.926 -0.330 RESID 111 (E): CA 58.394 58.394 59.061 -0.667 RESID 111 (E): CB 29.044 29.044 29.922 -0.878 RESID 111 (E): H 8.018 8.018 8.176 -0.158 RESID 112 (Y): N 114.607 114.607 115.543 -0.936 RESID 112 (Y): HA 4.437 4.437 4.422 0.015 RESID 112 (Y): C 174.448 174.448 174.498 -0.050 RESID 112 (Y): CA 57.772 57.772 58.946 -1.174 RESID 112 (Y): CB 39.987 39.987 39.966 0.021 RESID 112 (Y): H 7.905 7.905 7.771 0.134 RESID 113 (V): N 118.003 118.003 120.245 -2.242 RESID 113 (V): HA 4.106 4.106 3.622 0.484 RESID 113 (V): C 175.134 175.134 174.371 0.763 RESID 113 (V): CA 62.687 62.687 63.634 -0.947 RESID 113 (V): CB 34.228 34.228 31.259 2.969 RESID 113 (V): H 6.976 6.976 8.415 -1.439 N HA C CA CB H RESID 28 (K): -5.418 0.602 -0.264 0.172 3.662 -0.271 RESID 29 (Q): -3.229 0.143 0.084 0.415 0.596 0.874 RESID 30 (E): -0.840 -0.694 -1.234 1.619 -1.342 0.554 RESID 31 (L): 6.270 -0.370 -4.500 -0.668 -1.677 1.013 RESID 32 (I): -1.113 1.001 0.697 -1.698 -1.432 0.406 RESID 33 (L): ----- -0.702 4.725 5.113 -4.694 ----- RESID 34 (V): 5.928 -0.389 3.575 5.214 4.539 -0.413 RESID 35 (L): -8.609 0.053 -0.195 1.659 0.475 -0.906 RESID 36 (K): -7.693 ----- 3.626 3.694 -3.165 -0.973 RESID 37 (G): 2.838 ----- 1.591 2.214 ----- 0.405 RESID 38 (E): -7.894 -0.291 -0.171 0.785 -3.224 0.088 RESID 39 (L): -5.172 0.441 0.206 -2.154 1.784 -1.464 RESID 40 (D): 4.174 -0.026 3.600 -1.069 -2.875 0.492 RESID 41 (L): 2.791 -0.560 -1.793 0.346 -0.895 0.564 RESID 42 (H): -9.090 -0.112 0.844 0.672 -1.144 -0.498 RESID 43 (S): 1.110 0.188 -0.417 -0.212 3.214 -1.167 RESID 44 (K): 3.318 ----- 0.307 1.169 -2.167 0.314 RESID 45 (N): 0.290 0.121 0.553 1.319 1.135 0.157 RESID 46 (M): -1.863 -0.013 0.544 -3.243 -2.444 -0.376 RESID 47 (K): 2.152 -0.160 0.639 0.803 -0.487 0.857 RESID 48 (N): -1.583 -0.658 0.124 0.551 -0.286 -0.227 RESID 49 (V): 1.131 0.065 -0.617 0.395 0.505 0.326 RESID 50 (I): 0.782 0.854 2.341 -6.883 2.243 0.487 RESID 51 (N): -0.649 -0.420 1.016 0.310 0.243 0.220 RESID 52 (N): -0.241 -0.012 -0.667 0.293 -0.268 0.445 RESID 53 (A): 0.531 0.492 1.129 -0.139 -0.363 -1.004 RESID 54 (K): 0.338 -0.266 -0.359 0.953 -0.357 0.880 RESID 55 (K): 0.094 -0.011 0.755 0.787 -0.369 0.221 RESID 56 (N): 1.666 0.196 1.708 0.260 -0.993 -0.040 RESID 57 (L): 2.380 0.639 0.118 -0.383 0.634 0.581 RESID 58 (E): 1.691 0.081 -1.461 2.040 1.583 0.871 RESID 59 (K): -1.348 0.616 -0.241 1.073 0.586 1.179 RESID 60 (Y): 1.636 -0.039 0.406 3.082 0.510 0.409 RESID 61 (F): -1.188 -0.197 0.838 1.038 -1.314 0.905 RESID 62 (K): -0.656 0.239 0.809 0.379 0.240 0.267 RESID 63 (E): -0.506 -0.263 -0.426 0.503 -1.486 -0.264 RESID 64 (H): -3.875 -0.241 -1.114 2.365 1.039 -1.059 RESID 65 (F): 0.840 0.583 0.153 -1.380 1.299 0.765 RESID 66 (K): 0.571 0.638 1.823 1.130 0.644 0.121 RESID 67 (E): -7.274 0.180 0.048 -0.117 -1.633 0.670 RESID 68 (F): 0.502 0.011 -1.536 1.184 2.217 -0.063 RESID 69 (D): 3.860 0.140 -1.947 0.569 -0.485 -0.550 RESID 70 (K): -4.473 -0.199 0.798 0.503 -0.133 -0.722 RESID 71 (I): 2.883 0.323 0.234 -1.155 -1.085 1.080 RESID 72 (S): 2.680 -0.143 -0.571 0.906 -0.244 0.334 RESID 73 (Y): 1.100 0.723 -0.095 -0.791 1.747 -0.173 RESID 74 (D): 0.097 0.379 1.123 0.176 0.877 0.868 RESID 75 (I): ----- 0.185 2.850 -0.884 0.205 -0.683 RESID 76 (S): -8.109 0.523 -1.389 0.478 2.069 0.564 RESID 77 (T): -1.961 0.710 -2.497 -7.825 2.869 0.373 RESID 78 (P): ----- ----- 2.381 -2.177 1.234 ----- RESID 79 (I): 5.341 0.394 0.828 5.644 0.203 0.661 RESID 80 (N): 0.532 0.047 4.493 1.711 0.385 0.210 RESID 81 (F): 14.585 ----- 0.108 -1.998 -3.238 1.326 RESID 82 (L): 4.158 0.354 -2.249 -0.078 1.524 0.924 RESID 83 (C): 1.613 0.633 0.155 -1.025 0.769 0.667 RESID 84 (I): -0.099 0.214 0.987 -0.761 1.747 1.451 RESID 85 (F): -0.775 0.057 0.590 1.379 -2.079 0.151 RESID 86 (I): 1.135 -0.020 0.500 -1.629 -2.190 -0.162 RESID 87 (P): ----- 0.364 2.588 -0.198 1.635 ----- RESID 88 (T): -5.361 -0.227 2.960 -1.143 -5.848 0.061 RESID 89 (L): -2.397 -0.599 0.289 0.251 -0.625 -0.725 RESID 90 (F): -3.259 1.425 1.855 -3.653 1.514 -0.953 RESID 91 (D): 3.777 0.579 1.474 -1.332 0.276 1.563 RESID 92 (M): -4.821 -0.113 2.022 4.801 -1.781 1.073 RESID 93 (N): -1.998 0.366 1.541 1.328 1.875 -0.386 RESID 94 (N): 3.375 0.619 0.524 -2.599 -0.250 -0.623 RESID 95 (M): -0.233 -0.288 1.265 0.641 -0.472 -0.577 RESID 96 (D): 0.018 -0.172 1.136 0.641 -3.312 -0.136 RESID 97 (L): -6.850 0.126 -2.544 -2.105 -3.618 -0.363 RESID 98 (L): -3.796 -0.595 -0.235 -0.263 -2.724 -0.748 RESID 99 (K): -1.544 -0.412 -1.505 1.387 0.138 -0.430 RESID 100 (Q): -3.231 -0.364 0.024 0.239 -1.133 -0.235 RESID 101 (A): -1.758 -0.811 -0.776 -0.056 -0.468 -0.502 RESID 102 (L): -3.527 0.642 0.514 0.356 -0.573 -0.548 RESID 103 (L): -4.010 0.768 -0.440 -3.016 1.647 0.596 RESID 105 (L): ----- 0.547 -2.820 0.227 -2.262 ----- RESID 106 (H): 4.808 0.076 ----- -2.801 -0.034 -0.024 RESID 107 (N): ----- ----- 3.289 2.736 3.627 ----- RESID 108 (D): 4.607 ----- 2.430 2.636 1.166 0.531 RESID 109 (L): -4.340 0.838 0.102 -2.602 1.993 1.244 RESID 110 (H): 3.249 -0.263 -0.806 3.656 -1.107 1.228 RESID 111 (E): -1.574 -0.465 -0.330 -0.667 -0.878 -0.158 RESID 112 (Y): -0.936 0.015 -0.050 -1.174 0.021 0.134 RESID 113 (V): -2.242 0.484 0.763 -0.947 2.969 -1.439 DATA CS_STAT_INFO N RMS: 3.958 ppm Count: 79 Average Difference: 0.464 +/- 3.956 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 79 Average Difference: -0.104 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 1.688 ppm Count: 85 Average Difference: -0.461 +/- 1.634 ppm DATA CS_STAT_INFO CA RMS: 2.179 ppm Count: 86 Average Difference: -0.177 +/- 2.185 ppm DATA CS_STAT_INFO CB RMS: 1.901 ppm Count: 85 Average Difference: 0.112 +/- 1.909 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 80 Average Difference: -0.128 +/- 0.706 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.736 -0.397 RESID 27 (S): C 175.743 175.743 173.320 2.423 RESID 27 (S): CA 60.497 60.497 57.842 2.655 RESID 27 (S): CB 63.659 63.659 63.992 -0.333 RESID 28 (K): N 118.099 118.099 126.769 -8.670 RESID 28 (K): HA 5.218 5.218 4.359 0.859 RESID 28 (K): C 175.699 175.699 176.080 -0.381 RESID 28 (K): CA 55.545 55.545 56.456 -0.911 RESID 28 (K): CB 35.913 35.913 33.325 2.588 RESID 28 (K): H 7.785 7.785 8.650 -0.865 RESID 29 (Q): N 122.481 122.481 124.808 -2.327 RESID 29 (Q): HA 4.738 4.738 4.647 0.091 RESID 29 (Q): C 174.277 174.277 173.928 0.349 RESID 29 (Q): CA 55.525 55.525 54.527 0.998 RESID 29 (Q): CB 32.870 32.870 33.051 -0.181 RESID 29 (Q): H 9.283 9.283 8.339 0.944 RESID 30 (E): N 122.881 122.881 120.135 2.746 RESID 30 (E): HA 4.276 4.276 4.467 -0.191 RESID 30 (E): C 173.313 173.313 174.303 -0.990 RESID 30 (E): CA 55.954 55.954 54.712 1.242 RESID 30 (E): CB 31.054 31.054 31.437 -0.383 RESID 30 (E): H 9.188 9.188 8.371 0.817 RESID 31 (L): N 130.328 130.328 123.866 6.462 RESID 31 (L): HA 4.293 4.293 4.626 -0.333 RESID 31 (L): C 171.909 171.909 175.504 -3.595 RESID 31 (L): CA 53.281 53.281 53.729 -0.448 RESID 31 (L): CB 42.450 42.450 44.648 -2.199 RESID 31 (L): H 9.016 9.016 8.543 0.473 RESID 32 (I): N 120.632 120.632 121.817 -1.185 RESID 32 (I): HA 5.528 5.528 4.470 1.058 RESID 32 (I): C 175.735 175.735 174.723 1.012 RESID 32 (I): CA 59.224 59.224 59.626 -0.402 RESID 32 (I): CB 36.625 36.625 39.200 -2.575 RESID 32 (I): H 8.738 8.738 8.251 0.487 RESID 33 (L): HA 3.997 3.997 4.791 -0.794 RESID 33 (L): C 180.030 180.030 175.073 4.957 RESID 33 (L): CA 58.333 58.333 53.839 4.494 RESID 33 (L): CB 41.433 41.433 46.684 -5.251 RESID 34 (V): N 124.025 124.025 118.891 5.134 RESID 34 (V): HA 3.617 3.617 4.365 -0.748 RESID 34 (V): C 178.222 178.222 173.914 4.308 RESID 34 (V): CA 66.122 66.122 61.664 4.458 RESID 34 (V): CB 37.942 37.942 33.902 4.040 RESID 34 (V): H 7.751 7.751 8.216 -0.465 RESID 35 (L): N 120.009 120.009 127.681 -7.672 RESID 35 (L): HA 4.276 4.276 4.726 -0.450 RESID 35 (L): C 175.855 175.855 175.495 0.360 RESID 35 (L): CA 57.375 57.375 53.212 4.163 RESID 35 (L): CB 43.089 43.089 44.843 -1.754 RESID 35 (L): H 7.532 7.532 8.722 -1.190 RESID 36 (K): N 115.805 115.805 118.616 -2.811 RESID 36 (K): C 178.903 178.903 175.250 3.653 RESID 36 (K): CA 58.347 58.347 56.423 1.924 RESID 36 (K): CB 32.903 32.903 33.297 -0.394 RESID 36 (K): H 7.501 7.501 8.604 -1.103 RESID 37 (G): N 110.626 110.626 110.354 0.272 RESID 37 (G): C 174.865 174.865 173.929 0.936 RESID 37 (G): CA 47.466 47.466 44.490 2.976 RESID 37 (G): H 8.811 8.811 8.566 0.245 RESID 38 (E): N 116.098 116.098 119.992 -3.894 RESID 38 (E): HA 4.302 4.302 4.399 -0.097 RESID 38 (E): C 176.681 176.681 175.631 1.050 RESID 38 (E): CA 57.184 57.184 55.778 1.406 RESID 38 (E): CB 28.829 28.829 29.398 -0.569 RESID 38 (E): H 8.763 8.763 8.243 0.520 RESID 39 (L): N 119.439 119.439 127.199 -7.760 RESID 39 (L): HA 4.266 4.266 4.418 -0.152 RESID 39 (L): C 176.016 176.016 177.474 -1.458 RESID 39 (L): CA 54.725 54.725 55.979 -1.254 RESID 39 (L): CB 43.602 43.602 43.168 0.434 RESID 39 (L): H 7.167 7.167 8.581 -1.414 RESID 40 (D): N 120.105 120.105 119.166 0.939 RESID 40 (D): HA 4.728 4.728 4.617 0.111 RESID 40 (D): C 178.198 178.198 176.428 1.770 RESID 40 (D): CA 52.190 52.190 54.240 -2.050 RESID 40 (D): CB 40.557 40.557 41.641 -1.084 RESID 40 (D): H 8.596 8.596 8.462 0.134 RESID 41 (L): N 125.023 125.023 122.307 2.716 RESID 41 (L): HA 3.753 3.753 4.652 -0.899 RESID 41 (L): C 175.113 175.113 176.069 -0.956 RESID 41 (L): CA 56.667 56.667 55.686 0.981 RESID 41 (L): CB 39.849 39.849 43.937 -4.088 RESID 41 (L): H 9.029 9.029 8.061 0.968 RESID 42 (H): N 113.184 113.184 122.067 -8.883 RESID 42 (H): HA 4.524 4.524 4.706 -0.182 RESID 42 (H): C 175.855 175.855 174.880 0.975 RESID 42 (H): CA 55.916 55.916 56.848 -0.932 RESID 42 (H): CB 30.137 30.137 30.455 -0.318 RESID 42 (H): H 8.065 8.065 8.525 -0.460 RESID 43 (S): N 116.013 116.013 117.006 -0.993 RESID 43 (S): HA 4.524 4.524 4.602 -0.078 RESID 43 (S): C 174.426 174.426 175.246 -0.820 RESID 43 (S): CA 58.206 58.206 58.055 0.151 RESID 43 (S): CB 65.517 65.517 63.408 2.109 RESID 43 (S): H 7.511 7.511 8.280 -0.769 RESID 44 (K): N 123.332 123.332 123.707 -0.375 RESID 44 (K): C 177.791 177.791 177.956 -0.165 RESID 44 (K): CA 59.456 59.456 59.351 0.105 RESID 44 (K): CB 30.172 30.172 32.206 -2.034 RESID 44 (K): H 8.846 8.846 8.131 0.715 RESID 45 (N): N 118.501 118.501 116.379 2.122 RESID 45 (N): HA 4.470 4.470 4.472 -0.002 RESID 45 (N): C 177.817 177.817 176.857 0.960 RESID 45 (N): CA 56.928 56.928 55.906 1.022 RESID 45 (N): CB 38.404 38.404 37.864 0.540 RESID 45 (N): H 8.545 8.545 8.381 0.164 RESID 46 (M): N 116.171 116.171 120.396 -4.225 RESID 46 (M): HA 4.471 4.471 4.168 0.303 RESID 46 (M): C 178.964 178.964 178.017 0.947 RESID 46 (M): CA 55.467 55.467 59.307 -3.840 RESID 46 (M): CB 29.707 29.707 32.700 -2.993 RESID 46 (M): H 7.379 7.379 7.869 -0.490 RESID 47 (K): N 121.054 121.054 117.789 3.265 RESID 47 (K): HA 3.884 3.884 3.957 -0.073 RESID 47 (K): C 179.310 179.310 178.786 0.524 RESID 47 (K): CA 60.339 60.339 59.708 0.631 RESID 47 (K): CB 31.750 31.750 32.067 -0.317 RESID 47 (K): H 8.450 8.450 8.188 0.262 RESID 48 (N): N 117.137 117.137 116.810 0.327 RESID 48 (N): HA 3.881 3.881 4.498 -0.617 RESID 48 (N): C 177.733 177.733 177.202 0.531 RESID 48 (N): CA 56.540 56.540 55.831 0.709 RESID 48 (N): CB 38.333 38.333 38.022 0.312 RESID 48 (N): H 7.896 7.896 7.417 0.479 RESID 49 (V): N 121.225 121.225 119.952 1.273 RESID 49 (V): HA 3.679 3.679 3.571 0.108 RESID 49 (V): C 176.675 176.675 177.484 -0.809 RESID 49 (V): CA 66.434 66.434 66.069 0.365 RESID 49 (V): CB 32.069 32.069 31.179 0.890 RESID 49 (V): H 7.869 7.869 7.296 0.573 RESID 50 (I): N 120.523 120.523 119.912 0.611 RESID 50 (I): HA 4.250 4.250 3.497 0.753 RESID 50 (I): C 179.831 179.831 177.792 2.039 RESID 50 (I): CA 57.940 57.940 64.999 -7.059 RESID 50 (I): CB 40.112 40.112 37.888 2.224 RESID 50 (I): H 8.093 8.093 7.615 0.477 RESID 51 (N): N 117.280 117.280 117.708 -0.428 RESID 51 (N): HA 4.019 4.019 4.465 -0.446 RESID 51 (N): C 178.496 178.496 177.484 1.012 RESID 51 (N): CA 56.612 56.612 56.965 -0.353 RESID 51 (N): CB 38.355 38.355 38.493 -0.138 RESID 51 (N): H 7.953 7.953 7.810 0.143 RESID 52 (N): N 118.893 118.893 119.596 -0.703 RESID 52 (N): HA 4.415 4.415 4.448 -0.033 RESID 52 (N): C 176.434 176.434 176.949 -0.515 RESID 52 (N): CA 56.770 56.770 56.960 -0.190 RESID 52 (N): CB 38.353 38.353 38.602 -0.249 RESID 52 (N): H 8.347 8.347 7.937 0.410 RESID 53 (A): N 122.291 122.291 122.226 0.065 RESID 53 (A): HA 4.514 4.514 4.078 0.436 RESID 53 (A): C 180.689 180.689 179.577 1.112 RESID 53 (A): CA 54.901 54.901 55.072 -0.171 RESID 53 (A): CB 17.901 17.901 18.244 -0.344 RESID 53 (A): H 7.706 7.706 8.701 -0.995 RESID 54 (K): N 119.091 119.091 118.430 0.661 RESID 54 (K): HA 3.837 3.837 4.142 -0.305 RESID 54 (K): C 178.066 178.066 178.653 -0.587 RESID 54 (K): CA 60.306 60.306 59.363 0.943 RESID 54 (K): CB 32.088 32.088 32.470 -0.382 RESID 54 (K): H 8.375 8.375 7.666 0.709 RESID 55 (K): N 119.370 119.370 120.096 -0.726 RESID 55 (K): HA 3.873 3.873 3.894 -0.021 RESID 55 (K): C 179.819 179.819 178.947 0.872 RESID 55 (K): CA 60.286 60.286 59.931 0.355 RESID 55 (K): CB 31.990 31.990 32.343 -0.353 RESID 55 (K): H 8.259 8.259 7.951 0.308 RESID 56 (N): N 119.303 119.303 118.075 1.228 RESID 56 (N): HA 4.409 4.409 4.393 0.016 RESID 56 (N): C 178.899 178.899 177.551 1.348 RESID 56 (N): CA 55.740 55.740 55.797 -0.057 RESID 56 (N): CB 37.103 37.103 38.205 -1.102 RESID 56 (N): H 8.235 8.235 8.048 0.187 RESID 57 (L): N 123.252 123.252 121.979 1.273 RESID 57 (L): HA 4.682 4.682 4.150 0.532 RESID 57 (L): C 178.541 178.541 179.284 -0.743 RESID 57 (L): CA 58.199 58.199 58.603 -0.404 RESID 57 (L): CB 42.626 42.626 42.023 0.603 RESID 57 (L): H 8.210 8.210 7.827 0.383 RESID 58 (E): N 118.795 118.795 117.376 1.419 RESID 58 (E): HA 4.003 4.003 2.266 1.737 RESID 58 (E): C 177.333 177.333 178.695 -1.362 RESID 58 (E): CA 61.145 61.145 59.108 2.037 RESID 58 (E): CB 30.312 30.312 28.914 1.398 RESID 58 (E): H 8.846 8.846 8.352 0.494 RESID 59 (K): N 118.325 118.325 118.684 -0.359 RESID 59 (K): HA 4.475 4.475 3.754 0.721 RESID 59 (K): C 178.428 178.428 178.492 -0.064 RESID 59 (K): CA 60.145 60.145 58.819 1.325 RESID 59 (K): CB 32.688 32.688 31.811 0.876 RESID 59 (K): H 8.373 8.373 7.604 0.769 RESID 60 (Y): N 119.345 119.345 118.196 1.149 RESID 60 (Y): HA 4.327 4.327 4.074 0.253 RESID 60 (Y): C 178.899 178.899 178.548 0.351 RESID 60 (Y): CA 62.394 62.394 60.698 1.696 RESID 60 (Y): CB 38.294 38.294 38.894 -0.600 RESID 60 (Y): H 7.532 7.532 7.648 -0.116 RESID 61 (F): N 118.931 118.931 116.727 2.204 RESID 61 (F): HA 4.328 4.328 4.925 -0.597 RESID 61 (F): C 178.450 178.450 177.552 0.898 RESID 61 (F): CA 62.394 62.394 58.538 3.856 RESID 61 (F): CB 37.923 37.923 38.725 -0.802 RESID 61 (F): H 8.607 8.607 7.844 0.763 RESID 62 (K): N 118.337 118.337 120.557 -2.220 RESID 62 (K): HA 4.302 4.302 4.414 -0.112 RESID 62 (K): C 178.333 178.333 178.021 0.312 RESID 62 (K): CA 59.311 59.311 58.990 0.321 RESID 62 (K): CB 32.849 32.849 32.625 0.224 RESID 62 (K): H 8.615 8.615 8.053 0.562 RESID 63 (E): N 116.360 116.360 117.106 -0.746 RESID 63 (E): HA 3.926 3.926 4.311 -0.385 RESID 63 (E): C 177.317 177.317 178.121 -0.804 RESID 63 (E): CA 58.316 58.316 57.948 0.368 RESID 63 (E): CB 29.356 29.356 31.147 -1.791 RESID 63 (E): H 7.547 7.547 7.595 -0.048 RESID 64 (H): N 113.580 113.580 117.275 -3.695 RESID 64 (H): HA 4.421 4.421 4.627 -0.206 RESID 64 (H): C 173.911 173.911 174.844 -0.933 RESID 64 (H): CA 58.082 58.082 54.872 3.210 RESID 64 (H): CB 31.835 31.835 30.171 1.664 RESID 64 (H): H 7.013 7.013 7.771 -0.758 RESID 65 (F): N 119.434 119.434 117.502 1.932 RESID 65 (F): HA 4.936 4.936 4.459 0.477 RESID 65 (F): C 175.232 175.232 174.613 0.619 RESID 65 (F): CA 57.223 57.223 59.078 -1.855 RESID 65 (F): CB 40.362 40.362 37.018 3.344 RESID 65 (F): H 8.340 8.340 8.491 -0.151 RESID 66 (K): N 123.217 123.217 117.007 6.210 RESID 66 (K): HA 4.288 4.288 4.765 -0.477 RESID 66 (K): C 177.685 177.685 174.800 2.885 RESID 66 (K): CA 58.798 58.798 54.500 4.298 RESID 66 (K): CB 32.473 32.473 35.597 -3.124 RESID 66 (K): H 8.590 8.590 8.262 0.328 RESID 67 (E): N 117.085 117.085 121.246 -4.161 RESID 67 (E): HA 4.361 4.361 4.631 -0.270 RESID 67 (E): C 175.770 175.770 174.935 0.835 RESID 67 (E): CA 56.364 56.364 55.783 0.581 RESID 67 (E): CB 29.103 29.103 29.317 -0.214 RESID 67 (E): H 8.969 8.969 8.679 0.290 RESID 68 (F): N 121.127 121.127 120.535 0.592 RESID 68 (F): HA 4.272 4.272 4.490 -0.218 RESID 68 (F): C 173.621 173.621 173.239 0.382 RESID 68 (F): CA 59.096 59.096 57.598 1.498 RESID 68 (F): CB 40.772 40.772 43.137 -2.365 RESID 68 (F): H 7.752 7.752 7.836 -0.084 RESID 69 (D): N 125.720 125.720 119.307 6.413 RESID 69 (D): HA 4.603 4.603 4.199 0.404 RESID 69 (D): C 173.387 173.387 174.343 -0.956 RESID 69 (D): CA 54.881 54.881 55.087 -0.206 RESID 69 (D): CB 41.806 41.806 40.161 1.645 RESID 69 (D): H 7.767 7.767 8.593 -0.826 RESID 70 (K): N 115.004 115.004 121.323 -6.319 RESID 70 (K): HA 4.449 4.449 4.546 -0.097 RESID 70 (K): C 175.841 175.841 174.947 0.894 RESID 70 (K): CA 55.486 55.486 55.306 0.180 RESID 70 (K): CB 34.781 34.781 35.234 -0.453 RESID 70 (K): H 7.305 7.305 7.720 -0.415 RESID 71 (I): N 122.809 122.809 119.070 3.739 RESID 71 (I): HA 4.709 4.709 4.360 0.349 RESID 71 (I): C 175.120 175.120 174.631 0.489 RESID 71 (I): CA 59.252 59.252 60.677 -1.425 RESID 71 (I): CB 39.302 39.302 41.524 -2.222 RESID 71 (I): H 9.522 9.522 8.234 1.288 RESID 72 (S): N 121.741 121.741 120.551 1.190 RESID 72 (S): HA 4.920 4.920 4.993 -0.073 RESID 72 (S): C 172.157 172.157 172.698 -0.541 RESID 72 (S): CA 57.730 57.730 56.923 0.807 RESID 72 (S): CB 65.634 65.634 65.068 0.566 RESID 72 (S): H 8.760 8.760 8.141 0.619 RESID 73 (Y): N 118.245 118.245 121.024 -2.779 RESID 73 (Y): HA 5.721 5.721 5.065 0.656 RESID 73 (Y): C 173.231 173.231 173.490 -0.259 RESID 73 (Y): CA 56.230 56.230 55.689 0.541 RESID 73 (Y): CB 42.383 42.383 41.109 1.274 RESID 73 (Y): H 8.275 8.275 8.461 -0.186 RESID 74 (D): N 120.379 120.379 119.996 0.383 RESID 74 (D): HA 5.055 5.055 4.744 0.311 RESID 74 (D): C 174.827 174.827 174.117 0.710 RESID 74 (D): CA 53.601 53.601 53.337 0.264 RESID 74 (D): CB 45.640 45.640 44.632 1.008 RESID 74 (D): H 9.332 9.332 8.487 0.845 RESID 75 (I): HA 4.584 4.584 4.271 0.313 RESID 75 (I): C 177.411 177.411 175.099 2.312 RESID 75 (I): CA 59.209 59.209 60.826 -1.617 RESID 75 (I): CB 40.768 40.768 39.859 0.909 RESID 75 (I): H 7.501 7.501 8.260 -0.759 RESID 76 (S): N 117.836 117.836 120.060 -2.224 RESID 76 (S): HA 5.450 5.450 4.894 0.556 RESID 76 (S): C 173.767 173.767 175.332 -1.565 RESID 76 (S): CA 57.758 57.758 56.194 1.564 RESID 76 (S): CB 64.462 64.462 64.102 0.360 RESID 76 (S): H 9.050 9.050 8.843 0.207 RESID 77 (T): N 117.435 117.435 122.114 -4.679 RESID 77 (T): HA 4.959 4.959 4.341 0.618 RESID 77 (T): C 172.636 172.636 173.610 -0.974 RESID 77 (T): CA 58.870 58.870 65.067 -6.197 RESID 77 (T): CB 69.935 69.935 66.912 3.023 RESID 77 (T): H 8.601 8.601 8.557 0.044 RESID 78 (P): C 179.328 179.328 176.774 2.554 RESID 78 (P): CA 63.483 63.483 64.540 -1.056 RESID 78 (P): CB 32.162 32.162 31.494 0.668 RESID 79 (I): N 120.707 120.707 118.389 2.318 RESID 79 (I): HA 4.621 4.621 3.557 1.064 RESID 79 (I): C 177.212 177.212 175.158 2.054 RESID 79 (I): CA 65.921 65.921 61.338 4.583 RESID 79 (I): CB 37.468 37.468 35.228 2.240 RESID 79 (I): H 8.227 8.227 8.400 -0.173 RESID 80 (N): N 118.168 118.168 116.998 1.170 RESID 80 (N): HA 4.430 4.430 4.386 0.043 RESID 80 (N): C 178.172 178.172 173.407 4.765 RESID 80 (N): CA 56.763 56.763 54.286 2.477 RESID 80 (N): CB 38.087 38.087 37.967 0.120 RESID 80 (N): H 8.466 8.466 8.365 0.101 RESID 81 (F): N 129.059 129.059 116.634 12.425 RESID 81 (F): C 174.016 174.016 174.117 -0.101 RESID 81 (F): CA 54.819 54.819 57.253 -2.434 RESID 81 (F): CB 39.773 39.773 42.453 -2.680 RESID 81 (F): H 9.152 9.152 8.135 1.017 RESID 82 (L): N 124.640 124.640 121.262 3.378 RESID 82 (L): HA 4.993 4.993 4.820 0.173 RESID 82 (L): C 173.695 173.695 175.289 -1.594 RESID 82 (L): CA 53.750 53.750 53.695 0.055 RESID 82 (L): CB 44.936 44.936 42.748 2.188 RESID 82 (L): H 9.147 9.147 8.559 0.588 RESID 83 (C): N 126.066 126.066 125.041 1.025 RESID 83 (C): HA 5.238 5.238 4.637 0.601 RESID 83 (C): C 173.733 173.733 173.255 0.478 RESID 83 (C): CA 56.361 56.361 58.298 -1.937 RESID 83 (C): CB 28.374 28.374 28.833 -0.459 RESID 83 (C): H 9.065 9.065 8.451 0.614 RESID 84 (I): N 126.110 126.110 127.987 -1.877 RESID 84 (I): HA 4.359 4.359 4.444 -0.085 RESID 84 (I): C 174.745 174.745 174.212 0.533 RESID 84 (I): CA 60.519 60.519 60.702 -0.183 RESID 84 (I): CB 40.358 40.358 40.493 -0.135 RESID 84 (I): H 9.426 9.426 8.574 0.852 RESID 85 (F): N 126.315 126.315 127.444 -1.129 RESID 85 (F): HA 5.019 5.019 4.897 0.121 RESID 85 (F): C 175.358 175.358 174.533 0.825 RESID 85 (F): CA 57.731 57.731 56.834 0.897 RESID 85 (F): CB 38.742 38.742 41.320 -2.578 RESID 85 (F): H 8.337 8.337 9.029 -0.692 RESID 86 (I): N 126.561 126.561 126.741 -0.180 RESID 86 (I): HA 4.903 4.903 4.640 0.263 RESID 86 (I): C 173.967 173.967 173.591 0.376 RESID 86 (I): CA 55.386 55.386 57.116 -1.730 RESID 86 (I): CB 38.811 38.811 40.057 -1.246 RESID 86 (I): H 9.161 9.161 8.170 0.991 RESID 87 (P): HA 5.022 5.022 4.799 0.223 RESID 87 (P): C 177.938 177.938 175.648 2.290 RESID 87 (P): CA 62.508 62.508 62.598 -0.090 RESID 87 (P): CB 32.534 32.534 31.914 0.620 RESID 88 (T): N 113.282 113.282 117.280 -3.998 RESID 88 (T): HA 4.486 4.486 4.741 -0.255 RESID 88 (T): C 176.082 176.082 173.876 2.206 RESID 88 (T): CA 60.306 60.306 59.305 1.001 RESID 88 (T): CB 66.727 66.727 71.872 -5.145 RESID 88 (T): H 8.003 8.003 8.061 -0.058 RESID 89 (L): N 122.317 122.317 121.972 0.345 RESID 89 (L): HA 4.009 4.009 4.662 -0.653 RESID 89 (L): C 175.776 175.776 176.661 -0.885 RESID 89 (L): CA 53.969 53.969 54.066 -0.097 RESID 89 (L): CB 41.996 41.996 43.690 -1.694 RESID 89 (L): H 7.822 7.822 8.854 -1.032 RESID 90 (F): N 114.801 114.801 121.035 -6.234 RESID 90 (F): HA 5.560 5.560 4.053 1.507 RESID 90 (F): C 175.869 175.869 175.274 0.595 RESID 90 (F): CA 55.096 55.096 59.128 -4.032 RESID 90 (F): CB 40.107 40.107 39.226 0.881 RESID 90 (F): H 7.110 7.110 7.621 -0.511 RESID 91 (D): N 127.244 127.244 121.173 6.071 RESID 91 (D): HA 4.557 4.557 3.916 0.641 RESID 91 (D): C 175.684 175.684 174.390 1.294 RESID 91 (D): CA 52.969 52.969 55.174 -2.205 RESID 91 (D): CB 42.216 42.216 40.312 1.904 RESID 91 (D): H 9.852 9.852 8.044 1.808 RESID 92 (M): N 113.730 113.730 118.818 -5.088 RESID 92 (M): HA 4.278 4.278 4.522 -0.244 RESID 92 (M): C 177.571 177.571 174.895 2.676 RESID 92 (M): CA 58.815 58.815 55.129 3.687 RESID 92 (M): CB 32.010 32.010 33.433 -1.423 RESID 92 (M): H 8.574 8.574 7.825 0.749 RESID 93 (N): N 115.175 115.175 118.738 -3.563 RESID 93 (N): HA 4.749 4.749 4.461 0.288 RESID 93 (N): C 176.300 176.300 175.146 1.154 RESID 93 (N): CA 55.193 55.193 54.369 0.824 RESID 93 (N): CB 39.426 39.426 38.264 1.162 RESID 93 (N): H 8.576 8.576 8.655 -0.079 RESID 94 (N): N 119.005 119.005 115.445 3.560 RESID 94 (N): HA 5.191 5.191 4.507 0.684 RESID 94 (N): C 177.230 177.230 176.564 0.666 RESID 94 (N): CA 52.631 52.631 55.484 -2.853 RESID 94 (N): CB 38.093 38.093 37.866 0.227 RESID 94 (N): H 8.049 8.049 8.570 -0.521 RESID 95 (M): N 117.771 117.771 117.416 0.355 RESID 95 (M): HA 4.048 4.048 4.336 -0.288 RESID 95 (M): C 178.005 178.005 177.441 0.564 RESID 95 (M): CA 58.275 58.275 58.077 0.198 RESID 95 (M): CB 32.327 32.327 31.902 0.425 RESID 95 (M): H 7.489 7.489 8.214 -0.725 RESID 96 (D): N 115.629 115.629 120.651 -5.022 RESID 96 (D): HA 4.603 4.603 4.734 -0.131 RESID 96 (D): C 175.593 175.593 175.088 0.505 RESID 96 (D): CA 54.940 54.940 55.141 -0.201 RESID 96 (D): CB 39.445 39.445 38.802 0.643 RESID 96 (D): H 7.777 7.777 7.829 -0.052 RESID 97 (L): N 116.343 116.343 119.560 -3.217 RESID 97 (L): HA 4.617 4.617 4.473 0.144 RESID 97 (L): C 174.835 174.835 175.779 -0.944 RESID 97 (L): CA 54.433 54.433 57.290 -2.857 RESID 97 (L): CB 39.082 39.082 42.373 -3.291 RESID 97 (L): H 8.027 8.027 7.736 0.291 RESID 98 (L): N 118.769 118.769 121.354 -2.585 RESID 98 (L): HA 3.364 3.364 4.022 -0.658 RESID 98 (L): C 177.586 177.586 178.167 -0.581 RESID 98 (L): CA 57.219 57.219 58.309 -1.090 RESID 98 (L): CB 39.100 39.100 41.999 -2.899 RESID 98 (L): H 7.798 7.798 7.843 -0.045 RESID 99 (K): N 117.567 117.567 118.196 -0.629 RESID 99 (K): HA 3.416 3.416 3.876 -0.460 RESID 99 (K): C 177.639 177.639 178.744 -1.105 RESID 99 (K): CA 60.833 60.833 59.392 1.441 RESID 99 (K): CB 32.044 32.044 32.148 -0.104 RESID 99 (K): H 7.603 7.603 7.937 -0.334 RESID 100 (Q): N 114.564 114.564 118.716 -4.152 RESID 100 (Q): HA 3.812 3.812 4.115 -0.303 RESID 100 (Q): C 178.165 178.165 177.992 0.173 RESID 100 (Q): CA 58.784 58.784 58.827 -0.043 RESID 100 (Q): CB 27.483 27.483 28.762 -1.279 RESID 100 (Q): H 7.625 7.625 7.587 0.038 RESID 101 (A): N 121.499 121.499 123.157 -1.658 RESID 101 (A): HA 3.288 3.288 4.055 -0.767 RESID 101 (A): C 178.865 178.865 179.767 -0.902 RESID 101 (A): CA 54.964 54.964 55.113 -0.149 RESID 101 (A): CB 17.861 17.861 18.318 -0.457 RESID 101 (A): H 7.355 7.355 7.548 -0.193 RESID 102 (L): N 115.061 115.061 118.072 -3.011 RESID 102 (L): HA 4.766 4.766 4.025 0.741 RESID 102 (L): C 179.324 179.324 179.130 0.194 RESID 102 (L): CA 57.496 57.496 57.510 -0.014 RESID 102 (L): CB 41.728 41.728 41.961 -0.233 RESID 102 (L): H 7.941 7.941 8.500 -0.559 RESID 103 (L): N 115.920 115.920 119.734 -3.814 RESID 103 (L): HA 4.837 4.837 3.994 0.843 RESID 103 (L): C 178.500 178.500 178.907 -0.407 RESID 103 (L): CA 54.889 54.889 57.807 -2.918 RESID 103 (L): CB 43.766 43.766 42.007 1.759 RESID 103 (L): H 8.266 8.266 7.320 0.946 RESID 105 (L): HA 4.635 4.635 3.986 0.649 RESID 105 (L): C 175.743 175.743 178.795 -3.052 RESID 105 (L): CA 58.097 58.097 58.767 -0.669 RESID 105 (L): CB 38.778 38.778 41.026 -2.248 RESID 106 (H): N 122.167 122.167 118.757 3.410 RESID 106 (H): HA 4.266 4.266 4.288 -0.022 RESID 106 (H): CA 57.114 57.114 60.104 -2.990 RESID 106 (H): CB 30.125 30.125 30.041 0.084 RESID 106 (H): H 8.252 8.252 7.955 0.297 RESID 107 (N): C 179.694 179.694 177.505 2.189 RESID 107 (N): CA 58.331 58.331 56.916 1.415 RESID 107 (N): CB 41.997 41.997 38.219 3.778 RESID 108 (D): N 122.462 122.462 119.773 2.689 RESID 108 (D): C 179.328 179.328 177.828 1.500 RESID 108 (D): CA 57.689 57.689 57.508 0.181 RESID 108 (D): CB 42.040 42.040 41.020 1.020 RESID 108 (D): H 8.174 8.174 8.711 -0.537 RESID 109 (L): N 115.664 115.664 118.186 -2.522 RESID 109 (L): HA 4.852 4.852 4.273 0.579 RESID 109 (L): C 178.510 178.510 178.030 0.480 RESID 109 (L): CA 55.154 55.154 56.201 -1.047 RESID 109 (L): CB 44.148 44.148 42.969 1.179 RESID 109 (L): H 8.380 8.380 7.127 1.253 RESID 110 (H): N 118.905 118.905 117.858 1.047 RESID 110 (H): HA 3.910 3.910 4.363 -0.453 RESID 110 (H): C 176.152 176.152 177.303 -1.151 RESID 110 (H): CA 61.012 61.012 56.881 4.131 RESID 110 (H): CB 28.112 28.112 30.233 -2.120 RESID 110 (H): H 8.518 8.518 8.483 0.035 RESID 111 (E): N 117.923 117.923 119.498 -1.575 RESID 111 (E): HA 3.731 3.731 4.063 -0.332 RESID 111 (E): C 176.596 176.596 176.975 -0.379 RESID 111 (E): CA 58.394 58.394 58.839 -0.445 RESID 111 (E): CB 29.044 29.044 29.633 -0.589 RESID 111 (E): H 8.018 8.018 8.597 -0.579 RESID 112 (Y): N 114.607 114.607 114.042 0.565 RESID 112 (Y): HA 4.437 4.437 4.484 -0.047 RESID 112 (Y): C 174.448 174.448 175.171 -0.723 RESID 112 (Y): CA 57.772 57.772 59.047 -1.275 RESID 112 (Y): CB 39.987 39.987 40.930 -0.943 RESID 112 (Y): H 7.905 7.905 7.569 0.336 RESID 113 (V): N 118.003 118.003 123.099 -5.096 RESID 113 (V): HA 4.106 4.106 4.045 0.061 RESID 113 (V): C 175.134 175.134 175.461 -0.327 RESID 113 (V): CA 62.687 62.687 62.873 -0.186 RESID 113 (V): CB 34.228 34.228 30.802 3.426 RESID 113 (V): H 6.976 6.976 8.345 -1.369 N HA C CA CB H RESID 28 (K): -8.670 0.859 -0.381 -0.911 2.588 -0.865 RESID 29 (Q): -2.327 0.091 0.349 0.998 -0.181 0.944 RESID 30 (E): 2.746 -0.191 -0.990 1.242 -0.383 0.817 RESID 31 (L): 6.462 -0.333 -3.595 -0.448 -2.199 0.473 RESID 32 (I): -1.185 1.058 1.012 -0.402 -2.575 0.487 RESID 33 (L): ----- -0.794 4.957 4.494 -5.251 ----- RESID 34 (V): 5.134 -0.748 4.308 4.458 4.040 -0.465 RESID 35 (L): -7.672 -0.450 0.360 4.163 -1.754 -1.190 RESID 36 (K): -2.811 ----- 3.653 1.924 -0.394 -1.103 RESID 37 (G): 0.272 ----- 0.936 2.976 ----- 0.245 RESID 38 (E): -3.894 -0.097 1.050 1.406 -0.569 0.520 RESID 39 (L): -7.760 -0.152 -1.458 -1.254 0.434 -1.414 RESID 40 (D): 0.939 0.111 1.770 -2.050 -1.084 0.134 RESID 41 (L): 2.716 -0.899 -0.956 0.981 -4.088 0.968 RESID 42 (H): -8.883 -0.182 0.975 -0.932 -0.318 -0.460 RESID 43 (S): -0.993 -0.078 -0.820 0.151 2.109 -0.769 RESID 44 (K): -0.375 ----- -0.165 0.105 -2.034 0.715 RESID 45 (N): 2.122 -0.002 0.960 1.022 0.540 0.164 RESID 46 (M): -4.225 0.303 0.947 -3.840 -2.993 -0.490 RESID 47 (K): 3.265 -0.073 0.524 0.631 -0.317 0.262 RESID 48 (N): 0.327 -0.617 0.531 0.709 0.312 0.479 RESID 49 (V): 1.273 0.108 -0.809 0.365 0.890 0.573 RESID 50 (I): 0.611 0.753 2.039 -7.059 2.224 0.477 RESID 51 (N): -0.428 -0.446 1.012 -0.353 -0.138 0.143 RESID 52 (N): -0.703 -0.033 -0.515 -0.190 -0.249 0.410 RESID 53 (A): 0.065 0.436 1.112 -0.171 -0.344 -0.995 RESID 54 (K): 0.661 -0.305 -0.587 0.943 -0.382 0.709 RESID 55 (K): -0.726 -0.021 0.872 0.355 -0.353 0.308 RESID 56 (N): 1.228 0.016 1.348 -0.057 -1.102 0.187 RESID 57 (L): 1.273 0.532 -0.743 -0.404 0.603 0.383 RESID 58 (E): 1.419 1.737 -1.362 2.037 1.398 0.494 RESID 59 (K): -0.359 0.721 -0.064 1.325 0.876 0.769 RESID 60 (Y): 1.149 0.253 0.351 1.696 -0.600 -0.116 RESID 61 (F): 2.204 -0.597 0.898 3.856 -0.802 0.763 RESID 62 (K): -2.220 -0.112 0.312 0.321 0.224 0.562 RESID 63 (E): -0.746 -0.385 -0.804 0.368 -1.791 -0.048 RESID 64 (H): -3.695 -0.206 -0.933 3.210 1.664 -0.758 RESID 65 (F): 1.932 0.477 0.619 -1.855 3.344 -0.151 RESID 66 (K): 6.210 -0.477 2.885 4.298 -3.124 0.328 RESID 67 (E): -4.161 -0.270 0.835 0.581 -0.214 0.290 RESID 68 (F): 0.592 -0.218 0.382 1.498 -2.365 -0.084 RESID 69 (D): 6.413 0.404 -0.956 -0.206 1.645 -0.826 RESID 70 (K): -6.319 -0.097 0.894 0.180 -0.453 -0.415 RESID 71 (I): 3.739 0.349 0.489 -1.425 -2.222 1.288 RESID 72 (S): 1.190 -0.073 -0.541 0.807 0.566 0.619 RESID 73 (Y): -2.779 0.656 -0.259 0.541 1.274 -0.186 RESID 74 (D): 0.383 0.311 0.710 0.264 1.008 0.845 RESID 75 (I): ----- 0.313 2.312 -1.617 0.909 -0.759 RESID 76 (S): -2.224 0.556 -1.565 1.564 0.360 0.207 RESID 77 (T): -4.679 0.618 -0.974 -6.197 3.023 0.044 RESID 78 (P): ----- ----- 2.554 -1.056 0.668 ----- RESID 79 (I): 2.318 1.064 2.054 4.583 2.240 -0.173 RESID 80 (N): 1.170 0.043 4.765 2.477 0.120 0.101 RESID 81 (F): 12.425 ----- -0.101 -2.434 -2.680 1.017 RESID 82 (L): 3.378 0.173 -1.594 0.055 2.188 0.588 RESID 83 (C): 1.025 0.601 0.478 -1.937 -0.459 0.614 RESID 84 (I): -1.877 -0.085 0.533 -0.183 -0.135 0.852 RESID 85 (F): -1.129 0.121 0.825 0.897 -2.578 -0.692 RESID 86 (I): -0.180 0.263 0.376 -1.730 -1.246 0.991 RESID 87 (P): ----- 0.223 2.290 -0.090 0.620 ----- RESID 88 (T): -3.998 -0.255 2.206 1.001 -5.145 -0.058 RESID 89 (L): 0.345 -0.653 -0.885 -0.097 -1.694 -1.032 RESID 90 (F): -6.234 1.507 0.595 -4.032 0.881 -0.511 RESID 91 (D): 6.071 0.641 1.294 -2.205 1.904 1.808 RESID 92 (M): -5.088 -0.244 2.676 3.687 -1.423 0.749 RESID 93 (N): -3.563 0.288 1.154 0.824 1.162 -0.079 RESID 94 (N): 3.560 0.684 0.666 -2.853 0.227 -0.521 RESID 95 (M): 0.355 -0.288 0.564 0.198 0.425 -0.725 RESID 96 (D): -5.022 -0.131 0.505 -0.201 0.643 -0.052 RESID 97 (L): -3.217 0.144 -0.944 -2.857 -3.291 0.291 RESID 98 (L): -2.585 -0.658 -0.581 -1.090 -2.899 -0.045 RESID 99 (K): -0.629 -0.460 -1.105 1.441 -0.104 -0.334 RESID 100 (Q): -4.152 -0.303 0.173 -0.043 -1.279 0.038 RESID 101 (A): -1.658 -0.767 -0.902 -0.149 -0.457 -0.193 RESID 102 (L): -3.011 0.741 0.194 -0.014 -0.233 -0.559 RESID 103 (L): -3.814 0.843 -0.407 -2.918 1.759 0.946 RESID 105 (L): ----- 0.649 -3.052 -0.669 -2.248 ----- RESID 106 (H): 3.410 -0.022 ----- -2.990 0.084 0.297 RESID 107 (N): ----- ----- 2.189 1.415 3.778 ----- RESID 108 (D): 2.689 ----- 1.500 0.181 1.020 -0.537 RESID 109 (L): -2.522 0.579 0.480 -1.047 1.179 1.253 RESID 110 (H): 1.047 -0.453 -1.151 4.131 -2.120 0.035 RESID 111 (E): -1.575 -0.332 -0.379 -0.445 -0.589 -0.579 RESID 112 (Y): 0.565 -0.047 -0.723 -1.275 -0.943 0.336 RESID 113 (V): -5.096 0.061 -0.327 -0.186 3.426 -1.369 DATA CS_STAT_INFO N RMS: 3.748 ppm Count: 79 Average Difference: 0.513 +/- 3.736 ppm DATA CS_STAT_INFO HA RMS: 0.526 ppm Count: 79 Average Difference: -0.080 +/- 0.523 ppm DATA CS_STAT_INFO C RMS: 1.565 ppm Count: 85 Average Difference: -0.462 +/- 1.504 ppm DATA CS_STAT_INFO CA RMS: 2.161 ppm Count: 86 Average Difference: -0.153 +/- 2.168 ppm DATA CS_STAT_INFO CB RMS: 1.862 ppm Count: 85 Average Difference: 0.186 +/- 1.863 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 80 Average Difference: -0.087 +/- 0.667 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.842 -0.503 RESID 27 (S): C 175.743 175.743 171.875 3.868 RESID 27 (S): CA 60.497 60.497 58.506 1.991 RESID 27 (S): CB 63.659 63.659 65.396 -1.737 RESID 28 (K): N 118.099 118.099 118.561 -0.462 RESID 28 (K): HA 5.218 5.218 4.490 0.728 RESID 28 (K): C 175.699 175.699 174.880 0.819 RESID 28 (K): CA 55.545 55.545 56.550 -1.005 RESID 28 (K): CB 35.913 35.913 34.603 1.310 RESID 28 (K): H 7.785 7.785 8.352 -0.567 RESID 29 (Q): N 122.481 122.481 123.014 -0.533 RESID 29 (Q): HA 4.738 4.738 4.492 0.246 RESID 29 (Q): C 174.277 174.277 174.081 0.196 RESID 29 (Q): CA 55.525 55.525 54.626 0.900 RESID 29 (Q): CB 32.870 32.870 32.374 0.496 RESID 29 (Q): H 9.283 9.283 8.371 0.912 RESID 30 (E): N 122.881 122.881 121.309 1.572 RESID 30 (E): HA 4.276 4.276 4.760 -0.484 RESID 30 (E): C 173.313 173.313 175.407 -2.094 RESID 30 (E): CA 55.954 55.954 55.079 0.875 RESID 30 (E): CB 31.054 31.054 29.805 1.249 RESID 30 (E): H 9.188 9.188 8.173 1.015 RESID 31 (L): N 130.328 130.328 125.952 4.376 RESID 31 (L): HA 4.293 4.293 4.670 -0.377 RESID 31 (L): C 171.909 171.909 176.328 -4.419 RESID 31 (L): CA 53.281 53.281 53.980 -0.699 RESID 31 (L): CB 42.450 42.450 43.786 -1.336 RESID 31 (L): H 9.016 9.016 8.131 0.885 RESID 32 (I): N 120.632 120.632 117.895 2.737 RESID 32 (I): HA 5.528 5.528 5.187 0.341 RESID 32 (I): C 175.735 175.735 174.625 1.110 RESID 32 (I): CA 59.224 59.224 59.159 0.065 RESID 32 (I): CB 36.625 36.625 40.248 -3.623 RESID 32 (I): H 8.738 8.738 8.097 0.641 RESID 33 (L): HA 3.997 3.997 4.656 -0.659 RESID 33 (L): C 180.030 180.030 174.589 5.441 RESID 33 (L): CA 58.333 58.333 52.912 5.421 RESID 33 (L): CB 41.433 41.433 45.892 -4.459 RESID 34 (V): N 124.025 124.025 124.331 -0.306 RESID 34 (V): HA 3.617 3.617 4.067 -0.450 RESID 34 (V): C 178.222 178.222 175.683 2.539 RESID 34 (V): CA 66.122 66.122 61.178 4.944 RESID 34 (V): CB 37.942 37.942 32.614 5.328 RESID 34 (V): H 7.751 7.751 8.245 -0.494 RESID 35 (L): N 120.009 120.009 130.201 -10.192 RESID 35 (L): HA 4.276 4.276 4.410 -0.134 RESID 35 (L): C 175.855 175.855 175.374 0.481 RESID 35 (L): CA 57.375 57.375 53.919 3.456 RESID 35 (L): CB 43.089 43.089 40.889 2.200 RESID 35 (L): H 7.532 7.532 8.179 -0.647 RESID 36 (K): N 115.805 115.805 121.819 -6.014 RESID 36 (K): C 178.903 178.903 177.092 1.811 RESID 36 (K): CA 58.347 58.347 56.816 1.531 RESID 36 (K): CB 32.903 32.903 32.935 -0.032 RESID 36 (K): H 7.501 7.501 7.634 -0.133 RESID 37 (G): N 110.626 110.626 112.760 -2.134 RESID 37 (G): C 174.865 174.865 172.262 2.603 RESID 37 (G): CA 47.466 47.466 45.035 2.431 RESID 37 (G): H 8.811 8.811 8.557 0.254 RESID 38 (E): N 116.098 116.098 118.852 -2.754 RESID 38 (E): HA 4.302 4.302 4.649 -0.347 RESID 38 (E): C 176.681 176.681 174.995 1.686 RESID 38 (E): CA 57.184 57.184 55.970 1.214 RESID 38 (E): CB 28.829 28.829 32.310 -3.481 RESID 38 (E): H 8.763 8.763 8.155 0.608 RESID 39 (L): N 119.439 119.439 126.819 -7.380 RESID 39 (L): HA 4.266 4.266 4.649 -0.383 RESID 39 (L): C 176.016 176.016 176.000 0.016 RESID 39 (L): CA 54.725 54.725 55.596 -0.872 RESID 39 (L): CB 43.602 43.602 42.594 1.008 RESID 39 (L): H 7.167 7.167 8.421 -1.254 RESID 40 (D): N 120.105 120.105 119.945 0.160 RESID 40 (D): HA 4.728 4.728 4.751 -0.023 RESID 40 (D): C 178.198 178.198 174.524 3.674 RESID 40 (D): CA 52.190 52.190 54.761 -2.571 RESID 40 (D): CB 40.557 40.557 41.441 -0.883 RESID 40 (D): H 8.596 8.596 8.346 0.250 RESID 41 (L): N 125.023 125.023 117.512 7.511 RESID 41 (L): HA 3.753 3.753 4.834 -1.081 RESID 41 (L): C 175.113 175.113 174.833 0.280 RESID 41 (L): CA 56.667 56.667 54.349 2.317 RESID 41 (L): CB 39.849 39.849 43.802 -3.953 RESID 41 (L): H 9.029 9.029 7.681 1.348 RESID 42 (H): N 113.184 113.184 114.663 -1.479 RESID 42 (H): HA 4.524 4.524 4.749 -0.225 RESID 42 (H): C 175.855 175.855 174.193 1.662 RESID 42 (H): CA 55.916 55.916 55.749 0.167 RESID 42 (H): CB 30.137 30.137 29.953 0.184 RESID 42 (H): H 8.065 8.065 8.220 -0.155 RESID 43 (S): N 116.013 116.013 117.251 -1.238 RESID 43 (S): HA 4.524 4.524 4.432 0.092 RESID 43 (S): C 174.426 174.426 174.740 -0.314 RESID 43 (S): CA 58.206 58.206 58.267 -0.061 RESID 43 (S): CB 65.517 65.517 63.253 2.264 RESID 43 (S): H 7.511 7.511 8.396 -0.885 RESID 44 (K): N 123.332 123.332 122.243 1.089 RESID 44 (K): C 177.791 177.791 178.057 -0.266 RESID 44 (K): CA 59.456 59.456 58.374 1.082 RESID 44 (K): CB 30.172 30.172 32.475 -2.303 RESID 44 (K): H 8.846 8.846 8.564 0.282 RESID 45 (N): N 118.501 118.501 117.568 0.933 RESID 45 (N): HA 4.470 4.470 4.419 0.051 RESID 45 (N): C 177.817 177.817 177.528 0.289 RESID 45 (N): CA 56.928 56.928 57.307 -0.379 RESID 45 (N): CB 38.404 38.404 37.932 0.472 RESID 45 (N): H 8.545 8.545 8.573 -0.028 RESID 46 (M): N 116.171 116.171 115.849 0.322 RESID 46 (M): HA 4.471 4.471 4.206 0.265 RESID 46 (M): C 178.964 178.964 177.574 1.390 RESID 46 (M): CA 55.467 55.467 59.068 -3.601 RESID 46 (M): CB 29.707 29.707 32.088 -2.381 RESID 46 (M): H 7.379 7.379 8.150 -0.771 RESID 47 (K): N 121.054 121.054 118.460 2.594 RESID 47 (K): HA 3.884 3.884 3.989 -0.105 RESID 47 (K): C 179.310 179.310 179.236 0.074 RESID 47 (K): CA 60.339 60.339 59.202 1.137 RESID 47 (K): CB 31.750 31.750 31.693 0.057 RESID 47 (K): H 8.450 8.450 7.703 0.747 RESID 48 (N): N 117.137 117.137 118.845 -1.708 RESID 48 (N): HA 3.881 3.881 4.518 -0.637 RESID 48 (N): C 177.733 177.733 177.516 0.217 RESID 48 (N): CA 56.540 56.540 56.429 0.111 RESID 48 (N): CB 38.333 38.333 38.566 -0.233 RESID 48 (N): H 7.896 7.896 7.741 0.155 RESID 49 (V): N 121.225 121.225 120.580 0.645 RESID 49 (V): HA 3.679 3.679 3.611 0.068 RESID 49 (V): C 176.675 176.675 177.567 -0.892 RESID 49 (V): CA 66.434 66.434 66.232 0.202 RESID 49 (V): CB 32.069 32.069 31.149 0.920 RESID 49 (V): H 7.869 7.869 7.817 0.052 RESID 50 (I): N 120.523 120.523 119.440 1.083 RESID 50 (I): HA 4.250 4.250 3.274 0.976 RESID 50 (I): C 179.831 179.831 177.449 2.382 RESID 50 (I): CA 57.940 57.940 65.129 -7.189 RESID 50 (I): CB 40.112 40.112 37.620 2.493 RESID 50 (I): H 8.093 8.093 7.471 0.622 RESID 51 (N): N 117.280 117.280 118.269 -0.989 RESID 51 (N): HA 4.019 4.019 4.419 -0.400 RESID 51 (N): C 178.496 178.496 177.461 1.035 RESID 51 (N): CA 56.612 56.612 57.045 -0.433 RESID 51 (N): CB 38.355 38.355 38.198 0.157 RESID 51 (N): H 7.953 7.953 7.911 0.042 RESID 52 (N): N 118.893 118.893 119.649 -0.756 RESID 52 (N): HA 4.415 4.415 4.413 0.002 RESID 52 (N): C 176.434 176.434 177.020 -0.586 RESID 52 (N): CA 56.770 56.770 56.993 -0.223 RESID 52 (N): CB 38.353 38.353 38.560 -0.207 RESID 52 (N): H 8.347 8.347 8.432 -0.085 RESID 53 (A): N 122.291 122.291 122.001 0.290 RESID 53 (A): HA 4.514 4.514 3.987 0.527 RESID 53 (A): C 180.689 180.689 179.330 1.359 RESID 53 (A): CA 54.901 54.901 55.151 -0.251 RESID 53 (A): CB 17.901 17.901 18.323 -0.422 RESID 53 (A): H 7.706 7.706 8.667 -0.961 RESID 54 (K): N 119.091 119.091 118.603 0.488 RESID 54 (K): HA 3.837 3.837 4.083 -0.246 RESID 54 (K): C 178.066 178.066 178.526 -0.460 RESID 54 (K): CA 60.306 60.306 59.381 0.925 RESID 54 (K): CB 32.088 32.088 32.456 -0.368 RESID 54 (K): H 8.375 8.375 7.502 0.873 RESID 55 (K): N 119.370 119.370 119.731 -0.361 RESID 55 (K): HA 3.873 3.873 4.122 -0.249 RESID 55 (K): C 179.819 179.819 179.119 0.700 RESID 55 (K): CA 60.286 60.286 59.283 1.003 RESID 55 (K): CB 31.990 31.990 32.362 -0.372 RESID 55 (K): H 8.259 8.259 8.232 0.027 RESID 56 (N): N 119.303 119.303 118.067 1.236 RESID 56 (N): HA 4.409 4.409 4.263 0.146 RESID 56 (N): C 178.899 178.899 177.323 1.576 RESID 56 (N): CA 55.740 55.740 55.691 0.049 RESID 56 (N): CB 37.103 37.103 38.183 -1.080 RESID 56 (N): H 8.235 8.235 8.238 -0.003 RESID 57 (L): N 123.252 123.252 120.728 2.524 RESID 57 (L): HA 4.682 4.682 4.273 0.409 RESID 57 (L): C 178.541 178.541 178.864 -0.323 RESID 57 (L): CA 58.199 58.199 58.776 -0.577 RESID 57 (L): CB 42.626 42.626 41.971 0.655 RESID 57 (L): H 8.210 8.210 7.777 0.433 RESID 58 (E): N 118.795 118.795 117.060 1.735 RESID 58 (E): HA 4.003 4.003 3.886 0.117 RESID 58 (E): C 177.333 177.333 178.463 -1.130 RESID 58 (E): CA 61.145 61.145 59.157 1.988 RESID 58 (E): CB 30.312 30.312 28.770 1.542 RESID 58 (E): H 8.846 8.846 8.046 0.800 RESID 59 (K): N 118.325 118.325 120.161 -1.836 RESID 59 (K): HA 4.475 4.475 3.932 0.543 RESID 59 (K): C 178.428 178.428 178.736 -0.308 RESID 59 (K): CA 60.145 60.145 59.296 0.849 RESID 59 (K): CB 32.688 32.688 32.076 0.612 RESID 59 (K): H 8.373 8.373 7.441 0.932 RESID 60 (Y): N 119.345 119.345 117.551 1.794 RESID 60 (Y): HA 4.327 4.327 4.642 -0.315 RESID 60 (Y): C 178.899 178.899 179.026 -0.127 RESID 60 (Y): CA 62.394 62.394 59.463 2.931 RESID 60 (Y): CB 38.294 38.294 38.309 -0.015 RESID 60 (Y): H 7.532 7.532 7.286 0.246 RESID 61 (F): N 118.931 118.931 120.487 -1.556 RESID 61 (F): HA 4.328 4.328 4.249 0.079 RESID 61 (F): C 178.450 178.450 177.670 0.780 RESID 61 (F): CA 62.394 62.394 61.032 1.362 RESID 61 (F): CB 37.923 37.923 39.291 -1.368 RESID 61 (F): H 8.607 8.607 8.013 0.594 RESID 62 (K): N 118.337 118.337 119.086 -0.749 RESID 62 (K): HA 4.302 4.302 4.309 -0.007 RESID 62 (K): C 178.333 178.333 177.564 0.769 RESID 62 (K): CA 59.311 59.311 59.114 0.197 RESID 62 (K): CB 32.849 32.849 32.722 0.127 RESID 62 (K): H 8.615 8.615 8.695 -0.080 RESID 63 (E): N 116.360 116.360 117.213 -0.853 RESID 63 (E): HA 3.926 3.926 4.211 -0.285 RESID 63 (E): C 177.317 177.317 177.582 -0.265 RESID 63 (E): CA 58.316 58.316 57.886 0.430 RESID 63 (E): CB 29.356 29.356 30.608 -1.252 RESID 63 (E): H 7.547 7.547 7.915 -0.368 RESID 64 (H): N 113.580 113.580 116.576 -2.996 RESID 64 (H): HA 4.421 4.421 4.671 -0.250 RESID 64 (H): C 173.911 173.911 174.637 -0.726 RESID 64 (H): CA 58.082 58.082 55.401 2.681 RESID 64 (H): CB 31.835 31.835 30.322 1.513 RESID 64 (H): H 7.013 7.013 7.701 -0.688 RESID 65 (F): N 119.434 119.434 116.488 2.946 RESID 65 (F): HA 4.936 4.936 3.901 1.035 RESID 65 (F): C 175.232 175.232 173.936 1.296 RESID 65 (F): CA 57.223 57.223 59.257 -2.034 RESID 65 (F): CB 40.362 40.362 36.959 3.403 RESID 65 (F): H 8.340 8.340 7.659 0.681 RESID 66 (K): N 123.217 123.217 119.997 3.220 RESID 66 (K): HA 4.288 4.288 4.453 -0.165 RESID 66 (K): C 177.685 177.685 175.826 1.859 RESID 66 (K): CA 58.798 58.798 55.330 3.468 RESID 66 (K): CB 32.473 32.473 33.486 -1.014 RESID 66 (K): H 8.590 8.590 7.867 0.723 RESID 67 (E): N 117.085 117.085 120.829 -3.744 RESID 67 (E): HA 4.361 4.361 4.560 -0.199 RESID 67 (E): C 175.770 175.770 176.239 -0.469 RESID 67 (E): CA 56.364 56.364 56.526 -0.162 RESID 67 (E): CB 29.103 29.103 30.101 -0.998 RESID 67 (E): H 8.969 8.969 8.637 0.332 RESID 68 (F): N 121.127 121.127 121.265 -0.138 RESID 68 (F): HA 4.272 4.272 4.351 -0.079 RESID 68 (F): C 173.621 173.621 174.660 -1.039 RESID 68 (F): CA 59.096 59.096 59.373 -0.277 RESID 68 (F): CB 40.772 40.772 38.279 2.493 RESID 68 (F): H 7.752 7.752 8.033 -0.281 RESID 69 (D): N 125.720 125.720 124.160 1.560 RESID 69 (D): HA 4.603 4.603 4.767 -0.164 RESID 69 (D): C 173.387 173.387 174.568 -1.181 RESID 69 (D): CA 54.881 54.881 54.164 0.717 RESID 69 (D): CB 41.806 41.806 43.182 -1.376 RESID 69 (D): H 7.767 7.767 8.147 -0.380 RESID 70 (K): N 115.004 115.004 123.136 -8.132 RESID 70 (K): HA 4.449 4.449 4.688 -0.239 RESID 70 (K): C 175.841 175.841 175.088 0.753 RESID 70 (K): CA 55.486 55.486 54.249 1.237 RESID 70 (K): CB 34.781 34.781 34.780 0.001 RESID 70 (K): H 7.305 7.305 8.286 -0.981 RESID 71 (I): N 122.809 122.809 118.576 4.233 RESID 71 (I): HA 4.709 4.709 4.353 0.356 RESID 71 (I): C 175.120 175.120 174.446 0.674 RESID 71 (I): CA 59.252 59.252 60.522 -1.270 RESID 71 (I): CB 39.302 39.302 41.266 -1.964 RESID 71 (I): H 9.522 9.522 8.283 1.239 RESID 72 (S): N 121.741 121.741 121.752 -0.011 RESID 72 (S): HA 4.920 4.920 4.928 -0.008 RESID 72 (S): C 172.157 172.157 172.768 -0.611 RESID 72 (S): CA 57.730 57.730 57.470 0.260 RESID 72 (S): CB 65.634 65.634 64.672 0.962 RESID 72 (S): H 8.760 8.760 8.252 0.508 RESID 73 (Y): N 118.245 118.245 122.226 -3.981 RESID 73 (Y): HA 5.721 5.721 5.059 0.662 RESID 73 (Y): C 173.231 173.231 173.605 -0.374 RESID 73 (Y): CA 56.230 56.230 55.813 0.417 RESID 73 (Y): CB 42.383 42.383 41.285 1.098 RESID 73 (Y): H 8.275 8.275 8.625 -0.350 RESID 74 (D): N 120.379 120.379 120.616 -0.237 RESID 74 (D): HA 5.055 5.055 4.613 0.442 RESID 74 (D): C 174.827 174.827 173.847 0.980 RESID 74 (D): CA 53.601 53.601 53.190 0.411 RESID 74 (D): CB 45.640 45.640 44.406 1.234 RESID 74 (D): H 9.332 9.332 8.320 1.012 RESID 75 (I): HA 4.584 4.584 4.437 0.147 RESID 75 (I): C 177.411 177.411 175.261 2.150 RESID 75 (I): CA 59.209 59.209 60.510 -1.300 RESID 75 (I): CB 40.768 40.768 40.846 -0.078 RESID 75 (I): H 7.501 7.501 8.328 -0.827 RESID 76 (S): N 117.836 117.836 119.980 -2.144 RESID 76 (S): HA 5.450 5.450 4.825 0.625 RESID 76 (S): C 173.767 173.767 172.453 1.314 RESID 76 (S): CA 57.758 57.758 57.706 0.052 RESID 76 (S): CB 64.462 64.462 65.503 -1.041 RESID 76 (S): H 9.050 9.050 8.670 0.380 RESID 77 (T): N 117.435 117.435 115.959 1.476 RESID 77 (T): HA 4.959 4.959 4.181 0.778 RESID 77 (T): C 172.636 172.636 173.521 -0.885 RESID 77 (T): CA 58.870 58.870 62.961 -4.090 RESID 77 (T): CB 69.935 69.935 67.880 2.055 RESID 77 (T): H 8.601 8.601 8.458 0.143 RESID 78 (P): C 179.328 179.328 177.154 2.174 RESID 78 (P): CA 63.483 63.483 64.260 -0.777 RESID 78 (P): CB 32.162 32.162 31.806 0.355 RESID 79 (I): N 120.707 120.707 116.120 4.587 RESID 79 (I): HA 4.621 4.621 4.151 0.470 RESID 79 (I): C 177.212 177.212 175.009 2.203 RESID 79 (I): CA 65.921 65.921 60.945 4.976 RESID 79 (I): CB 37.468 37.468 37.073 0.395 RESID 79 (I): H 8.227 8.227 7.501 0.726 RESID 80 (N): N 118.168 118.168 117.249 0.919 RESID 80 (N): HA 4.430 4.430 4.466 -0.036 RESID 80 (N): C 178.172 178.172 173.439 4.733 RESID 80 (N): CA 56.763 56.763 54.411 2.352 RESID 80 (N): CB 38.087 38.087 36.812 1.275 RESID 80 (N): H 8.466 8.466 7.848 0.618 RESID 81 (F): N 129.059 129.059 119.950 9.109 RESID 81 (F): C 174.016 174.016 173.868 0.148 RESID 81 (F): CA 54.819 54.819 56.727 -1.907 RESID 81 (F): CB 39.773 39.773 42.883 -3.110 RESID 81 (F): H 9.152 9.152 7.912 1.240 RESID 82 (L): N 124.640 124.640 127.503 -2.863 RESID 82 (L): HA 4.993 4.993 4.662 0.331 RESID 82 (L): C 173.695 173.695 175.444 -1.749 RESID 82 (L): CA 53.750 53.750 53.976 -0.226 RESID 82 (L): CB 44.936 44.936 44.097 0.839 RESID 82 (L): H 9.147 9.147 8.188 0.959 RESID 83 (C): N 126.066 126.066 125.027 1.039 RESID 83 (C): HA 5.238 5.238 4.969 0.269 RESID 83 (C): C 173.733 173.733 173.671 0.062 RESID 83 (C): CA 56.361 56.361 57.101 -0.740 RESID 83 (C): CB 28.374 28.374 28.143 0.231 RESID 83 (C): H 9.065 9.065 8.475 0.590 RESID 84 (I): N 126.110 126.110 124.665 1.445 RESID 84 (I): HA 4.359 4.359 4.514 -0.155 RESID 84 (I): C 174.745 174.745 174.071 0.674 RESID 84 (I): CA 60.519 60.519 59.450 1.069 RESID 84 (I): CB 40.358 40.358 38.476 1.882 RESID 84 (I): H 9.426 9.426 8.435 0.991 RESID 85 (F): N 126.315 126.315 128.157 -1.842 RESID 85 (F): HA 5.019 5.019 4.765 0.254 RESID 85 (F): C 175.358 175.358 174.738 0.620 RESID 85 (F): CA 57.731 57.731 56.639 1.092 RESID 85 (F): CB 38.742 38.742 40.706 -1.964 RESID 85 (F): H 8.337 8.337 9.064 -0.727 RESID 86 (I): N 126.561 126.561 126.872 -0.311 RESID 86 (I): HA 4.903 4.903 4.683 0.221 RESID 86 (I): C 173.967 173.967 173.512 0.455 RESID 86 (I): CA 55.386 55.386 57.743 -2.357 RESID 86 (I): CB 38.811 38.811 40.096 -1.285 RESID 86 (I): H 9.161 9.161 8.048 1.113 RESID 87 (P): HA 5.022 5.022 4.843 0.179 RESID 87 (P): C 177.938 177.938 175.735 2.203 RESID 87 (P): CA 62.508 62.508 62.430 0.078 RESID 87 (P): CB 32.534 32.534 31.828 0.706 RESID 88 (T): N 113.282 113.282 116.730 -3.448 RESID 88 (T): HA 4.486 4.486 4.685 -0.199 RESID 88 (T): C 176.082 176.082 172.514 3.568 RESID 88 (T): CA 60.306 60.306 59.990 0.316 RESID 88 (T): CB 66.727 66.727 71.044 -4.317 RESID 88 (T): H 8.003 8.003 8.009 -0.006 RESID 89 (L): N 122.317 122.317 123.032 -0.715 RESID 89 (L): HA 4.009 4.009 4.715 -0.706 RESID 89 (L): C 175.776 175.776 175.985 -0.209 RESID 89 (L): CA 53.969 53.969 53.290 0.679 RESID 89 (L): CB 41.996 41.996 41.392 0.604 RESID 89 (L): H 7.822 7.822 8.669 -0.847 RESID 90 (F): N 114.801 114.801 120.909 -6.108 RESID 90 (F): HA 5.560 5.560 4.426 1.134 RESID 90 (F): C 175.869 175.869 175.265 0.604 RESID 90 (F): CA 55.096 55.096 57.756 -2.660 RESID 90 (F): CB 40.107 40.107 37.914 2.193 RESID 90 (F): H 7.110 7.110 8.807 -1.697 RESID 91 (D): N 127.244 127.244 125.141 2.103 RESID 91 (D): HA 4.557 4.557 4.383 0.174 RESID 91 (D): C 175.684 175.684 175.265 0.419 RESID 91 (D): CA 52.969 52.969 55.102 -2.133 RESID 91 (D): CB 42.216 42.216 41.248 0.968 RESID 91 (D): H 9.852 9.852 8.475 1.377 RESID 92 (M): N 113.730 113.730 118.478 -4.748 RESID 92 (M): HA 4.278 4.278 4.181 0.097 RESID 92 (M): C 177.571 177.571 177.522 0.049 RESID 92 (M): CA 58.815 58.815 57.807 1.008 RESID 92 (M): CB 32.010 32.010 33.173 -1.163 RESID 92 (M): H 8.574 8.574 7.557 1.017 RESID 93 (N): N 115.175 115.175 116.826 -1.651 RESID 93 (N): HA 4.749 4.749 4.459 0.290 RESID 93 (N): C 176.300 176.300 175.751 0.549 RESID 93 (N): CA 55.193 55.193 54.488 0.705 RESID 93 (N): CB 39.426 39.426 38.665 0.761 RESID 93 (N): H 8.576 8.576 8.171 0.405 RESID 94 (N): N 119.005 119.005 115.243 3.762 RESID 94 (N): HA 5.191 5.191 4.458 0.733 RESID 94 (N): C 177.230 177.230 173.939 3.291 RESID 94 (N): CA 52.631 52.631 54.668 -2.037 RESID 94 (N): CB 38.093 38.093 37.386 0.707 RESID 94 (N): H 8.049 8.049 8.584 -0.535 RESID 95 (M): N 117.771 117.771 114.932 2.839 RESID 95 (M): HA 4.048 4.048 4.572 -0.524 RESID 95 (M): C 178.005 178.005 174.210 3.795 RESID 95 (M): CA 58.275 58.275 54.154 4.121 RESID 95 (M): CB 32.327 32.327 33.723 -1.396 RESID 95 (M): H 7.489 7.489 7.715 -0.226 RESID 96 (D): N 115.629 115.629 122.855 -7.226 RESID 96 (D): HA 4.603 4.603 4.456 0.147 RESID 96 (D): C 175.593 175.593 175.632 -0.039 RESID 96 (D): CA 54.940 54.940 54.866 0.074 RESID 96 (D): CB 39.445 39.445 40.512 -1.067 RESID 96 (D): H 7.777 7.777 8.310 -0.533 RESID 97 (L): N 116.343 116.343 127.480 -11.137 RESID 97 (L): HA 4.617 4.617 4.619 -0.002 RESID 97 (L): C 174.835 174.835 177.242 -2.407 RESID 97 (L): CA 54.433 54.433 53.675 0.758 RESID 97 (L): CB 39.082 39.082 40.788 -1.706 RESID 97 (L): H 8.027 8.027 8.302 -0.275 RESID 98 (L): N 118.769 118.769 122.354 -3.585 RESID 98 (L): HA 3.364 3.364 4.304 -0.940 RESID 98 (L): C 177.586 177.586 178.029 -0.443 RESID 98 (L): CA 57.219 57.219 56.664 0.555 RESID 98 (L): CB 39.100 39.100 41.528 -2.428 RESID 98 (L): H 7.798 7.798 7.843 -0.045 RESID 99 (K): N 117.567 117.567 119.071 -1.504 RESID 99 (K): HA 3.416 3.416 3.920 -0.504 RESID 99 (K): C 177.639 177.639 178.340 -0.701 RESID 99 (K): CA 60.833 60.833 59.055 1.778 RESID 99 (K): CB 32.044 32.044 31.762 0.282 RESID 99 (K): H 7.603 7.603 8.349 -0.746 RESID 100 (Q): N 114.564 114.564 118.349 -3.785 RESID 100 (Q): HA 3.812 3.812 4.073 -0.261 RESID 100 (Q): C 178.165 178.165 177.953 0.212 RESID 100 (Q): CA 58.784 58.784 58.873 -0.089 RESID 100 (Q): CB 27.483 27.483 28.461 -0.978 RESID 100 (Q): H 7.625 7.625 7.617 0.008 RESID 101 (A): N 121.499 121.499 123.333 -1.834 RESID 101 (A): HA 3.288 3.288 4.085 -0.797 RESID 101 (A): C 178.865 178.865 179.740 -0.875 RESID 101 (A): CA 54.964 54.964 54.907 0.057 RESID 101 (A): CB 17.861 17.861 17.927 -0.066 RESID 101 (A): H 7.355 7.355 7.585 -0.230 RESID 102 (L): N 115.061 115.061 118.859 -3.798 RESID 102 (L): HA 4.766 4.766 4.024 0.742 RESID 102 (L): C 179.324 179.324 178.889 0.435 RESID 102 (L): CA 57.496 57.496 57.593 -0.097 RESID 102 (L): CB 41.728 41.728 42.126 -0.398 RESID 102 (L): H 7.941 7.941 7.698 0.243 RESID 103 (L): N 115.920 115.920 120.524 -4.604 RESID 103 (L): HA 4.837 4.837 3.951 0.886 RESID 103 (L): C 178.500 178.500 179.167 -0.667 RESID 103 (L): CA 54.889 54.889 58.328 -3.439 RESID 103 (L): CB 43.766 43.766 42.095 1.671 RESID 103 (L): H 8.266 8.266 7.584 0.682 RESID 105 (L): HA 4.635 4.635 4.045 0.590 RESID 105 (L): C 175.743 175.743 178.448 -2.705 RESID 105 (L): CA 58.097 58.097 58.748 -0.651 RESID 105 (L): CB 38.778 38.778 40.673 -1.895 RESID 106 (H): N 122.167 122.167 119.115 3.052 RESID 106 (H): HA 4.266 4.266 4.097 0.169 RESID 106 (H): CA 57.114 57.114 60.844 -3.730 RESID 106 (H): CB 30.125 30.125 30.298 -0.173 RESID 106 (H): H 8.252 8.252 8.415 -0.163 RESID 107 (N): C 179.694 179.694 177.469 2.225 RESID 107 (N): CA 58.331 58.331 56.593 1.738 RESID 107 (N): CB 41.997 41.997 38.310 3.687 RESID 108 (D): N 122.462 122.462 120.359 2.103 RESID 108 (D): C 179.328 179.328 178.538 0.790 RESID 108 (D): CA 57.689 57.689 57.397 0.292 RESID 108 (D): CB 42.040 42.040 40.827 1.213 RESID 108 (D): H 8.174 8.174 7.838 0.336 RESID 109 (L): N 115.664 115.664 118.826 -3.162 RESID 109 (L): HA 4.852 4.852 4.054 0.798 RESID 109 (L): C 178.510 178.510 177.913 0.597 RESID 109 (L): CA 55.154 55.154 56.679 -1.525 RESID 109 (L): CB 44.148 44.148 42.339 1.809 RESID 109 (L): H 8.380 8.380 7.404 0.976 RESID 110 (H): N 118.905 118.905 115.830 3.075 RESID 110 (H): HA 3.910 3.910 4.384 -0.474 RESID 110 (H): C 176.152 176.152 176.849 -0.697 RESID 110 (H): CA 61.012 61.012 58.390 2.622 RESID 110 (H): CB 28.112 28.112 30.260 -2.148 RESID 110 (H): H 8.518 8.518 8.343 0.175 RESID 111 (E): N 117.923 117.923 118.182 -0.259 RESID 111 (E): HA 3.731 3.731 3.885 -0.154 RESID 111 (E): C 176.596 176.596 176.239 0.357 RESID 111 (E): CA 58.394 58.394 58.407 -0.013 RESID 111 (E): CB 29.044 29.044 30.178 -1.134 RESID 111 (E): H 8.018 8.018 8.178 -0.160 RESID 112 (Y): N 114.607 114.607 115.183 -0.576 RESID 112 (Y): HA 4.437 4.437 4.588 -0.151 RESID 112 (Y): C 174.448 174.448 175.753 -1.305 RESID 112 (Y): CA 57.772 57.772 58.144 -0.372 RESID 112 (Y): CB 39.987 39.987 39.159 0.828 RESID 112 (Y): H 7.905 7.905 7.294 0.611 RESID 113 (V): N 118.003 118.003 121.153 -3.150 RESID 113 (V): HA 4.106 4.106 3.847 0.259 RESID 113 (V): C 175.134 175.134 174.592 0.542 RESID 113 (V): CA 62.687 62.687 63.210 -0.523 RESID 113 (V): CB 34.228 34.228 31.019 3.209 RESID 113 (V): H 6.976 6.976 8.482 -1.506 N HA C CA CB H RESID 28 (K): -0.462 0.728 0.819 -1.005 1.310 -0.567 RESID 29 (Q): -0.533 0.246 0.196 0.900 0.496 0.912 RESID 30 (E): 1.572 -0.484 -2.094 0.875 1.249 1.015 RESID 31 (L): 4.376 -0.377 -4.419 -0.699 -1.336 0.885 RESID 32 (I): 2.737 0.341 1.110 0.065 -3.623 0.641 RESID 33 (L): ----- -0.659 5.441 5.421 -4.459 ----- RESID 34 (V): -0.306 -0.450 2.539 4.944 5.328 -0.494 RESID 35 (L): -10.192 -0.134 0.481 3.456 2.200 -0.647 RESID 36 (K): -6.014 ----- 1.811 1.531 -0.032 -0.133 RESID 37 (G): -2.134 ----- 2.603 2.431 ----- 0.254 RESID 38 (E): -2.754 -0.347 1.686 1.214 -3.481 0.608 RESID 39 (L): -7.380 -0.383 0.016 -0.872 1.008 -1.254 RESID 40 (D): 0.160 -0.023 3.674 -2.571 -0.883 0.250 RESID 41 (L): 7.511 -1.081 0.280 2.317 -3.953 1.348 RESID 42 (H): -1.479 -0.225 1.662 0.167 0.184 -0.155 RESID 43 (S): -1.238 0.092 -0.314 -0.061 2.264 -0.885 RESID 44 (K): 1.089 ----- -0.266 1.082 -2.303 0.282 RESID 45 (N): 0.933 0.051 0.289 -0.379 0.472 -0.028 RESID 46 (M): 0.322 0.265 1.390 -3.601 -2.381 -0.771 RESID 47 (K): 2.594 -0.105 0.074 1.137 0.057 0.747 RESID 48 (N): -1.708 -0.637 0.217 0.111 -0.233 0.155 RESID 49 (V): 0.645 0.068 -0.892 0.202 0.920 0.052 RESID 50 (I): 1.083 0.976 2.382 -7.189 2.493 0.622 RESID 51 (N): -0.989 -0.400 1.035 -0.433 0.157 0.042 RESID 52 (N): -0.756 0.002 -0.586 -0.223 -0.207 -0.085 RESID 53 (A): 0.290 0.527 1.359 -0.251 -0.422 -0.961 RESID 54 (K): 0.488 -0.246 -0.460 0.925 -0.368 0.873 RESID 55 (K): -0.361 -0.249 0.700 1.003 -0.372 0.027 RESID 56 (N): 1.236 0.146 1.576 0.049 -1.080 -0.003 RESID 57 (L): 2.524 0.409 -0.323 -0.577 0.655 0.433 RESID 58 (E): 1.735 0.117 -1.130 1.988 1.542 0.800 RESID 59 (K): -1.836 0.543 -0.308 0.849 0.612 0.932 RESID 60 (Y): 1.794 -0.315 -0.127 2.931 -0.015 0.246 RESID 61 (F): -1.556 0.079 0.780 1.362 -1.368 0.594 RESID 62 (K): -0.749 -0.007 0.769 0.197 0.127 -0.080 RESID 63 (E): -0.853 -0.285 -0.265 0.430 -1.252 -0.368 RESID 64 (H): -2.996 -0.250 -0.726 2.681 1.513 -0.688 RESID 65 (F): 2.946 1.035 1.296 -2.034 3.403 0.681 RESID 66 (K): 3.220 -0.165 1.859 3.468 -1.014 0.723 RESID 67 (E): -3.744 -0.199 -0.469 -0.162 -0.998 0.332 RESID 68 (F): -0.138 -0.079 -1.039 -0.277 2.493 -0.281 RESID 69 (D): 1.560 -0.164 -1.181 0.717 -1.376 -0.380 RESID 70 (K): -8.132 -0.239 0.753 1.237 0.001 -0.981 RESID 71 (I): 4.233 0.356 0.674 -1.270 -1.964 1.239 RESID 72 (S): -0.011 -0.008 -0.611 0.260 0.962 0.508 RESID 73 (Y): -3.981 0.662 -0.374 0.417 1.098 -0.350 RESID 74 (D): -0.237 0.442 0.980 0.411 1.234 1.012 RESID 75 (I): ----- 0.147 2.150 -1.300 -0.078 -0.827 RESID 76 (S): -2.144 0.625 1.314 0.052 -1.041 0.380 RESID 77 (T): 1.476 0.778 -0.885 -4.090 2.055 0.143 RESID 78 (P): ----- ----- 2.174 -0.777 0.355 ----- RESID 79 (I): 4.587 0.470 2.203 4.976 0.395 0.726 RESID 80 (N): 0.919 -0.036 4.733 2.352 1.275 0.618 RESID 81 (F): 9.109 ----- 0.148 -1.907 -3.110 1.240 RESID 82 (L): -2.863 0.331 -1.749 -0.226 0.839 0.959 RESID 83 (C): 1.039 0.269 0.062 -0.740 0.231 0.590 RESID 84 (I): 1.445 -0.155 0.674 1.069 1.882 0.991 RESID 85 (F): -1.842 0.254 0.620 1.092 -1.964 -0.727 RESID 86 (I): -0.311 0.221 0.455 -2.357 -1.285 1.113 RESID 87 (P): ----- 0.179 2.203 0.078 0.706 ----- RESID 88 (T): -3.448 -0.199 3.568 0.316 -4.317 -0.006 RESID 89 (L): -0.715 -0.706 -0.209 0.679 0.604 -0.847 RESID 90 (F): -6.108 1.134 0.604 -2.660 2.193 -1.697 RESID 91 (D): 2.103 0.174 0.419 -2.133 0.968 1.377 RESID 92 (M): -4.748 0.097 0.049 1.008 -1.163 1.017 RESID 93 (N): -1.651 0.290 0.549 0.705 0.761 0.405 RESID 94 (N): 3.762 0.733 3.291 -2.037 0.707 -0.535 RESID 95 (M): 2.839 -0.524 3.795 4.121 -1.396 -0.226 RESID 96 (D): -7.226 0.147 -0.039 0.074 -1.067 -0.533 RESID 97 (L): -11.137 -0.002 -2.407 0.758 -1.706 -0.275 RESID 98 (L): -3.585 -0.940 -0.443 0.555 -2.428 -0.045 RESID 99 (K): -1.504 -0.504 -0.701 1.778 0.282 -0.746 RESID 100 (Q): -3.785 -0.261 0.212 -0.089 -0.978 0.008 RESID 101 (A): -1.834 -0.797 -0.875 0.057 -0.066 -0.230 RESID 102 (L): -3.798 0.742 0.435 -0.097 -0.398 0.243 RESID 103 (L): -4.604 0.886 -0.667 -3.439 1.671 0.682 RESID 105 (L): ----- 0.590 -2.705 -0.651 -1.895 ----- RESID 106 (H): 3.052 0.169 ----- -3.730 -0.173 -0.163 RESID 107 (N): ----- ----- 2.225 1.738 3.687 ----- RESID 108 (D): 2.103 ----- 0.790 0.292 1.213 0.336 RESID 109 (L): -3.162 0.798 0.597 -1.525 1.809 0.976 RESID 110 (H): 3.075 -0.474 -0.697 2.622 -2.148 0.175 RESID 111 (E): -0.259 -0.154 0.357 -0.013 -1.134 -0.160 RESID 112 (Y): -0.576 -0.151 -1.305 -0.372 0.828 0.611 RESID 113 (V): -3.150 0.259 0.542 -0.523 3.209 -1.506 DATA CS_STAT_INFO N RMS: 3.547 ppm Count: 79 Average Difference: 0.638 +/- 3.511 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 79 Average Difference: -0.044 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 1.701 ppm Count: 85 Average Difference: -0.567 +/- 1.613 ppm DATA CS_STAT_INFO CA RMS: 2.009 ppm Count: 86 Average Difference: -0.242 +/- 2.006 ppm DATA CS_STAT_INFO CB RMS: 1.804 ppm Count: 85 Average Difference: 0.044 +/- 1.814 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 80 Average Difference: -0.140 +/- 0.695 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.077 0.262 RESID 27 (S): C 175.743 175.743 173.595 2.148 RESID 27 (S): CA 60.497 60.497 60.154 0.343 RESID 27 (S): CB 63.659 63.659 62.245 1.414 RESID 28 (K): N 118.099 118.099 121.032 -2.933 RESID 28 (K): HA 5.218 5.218 4.620 0.598 RESID 28 (K): C 175.699 175.699 174.743 0.956 RESID 28 (K): CA 55.545 55.545 55.620 -0.075 RESID 28 (K): CB 35.913 35.913 34.036 1.877 RESID 28 (K): H 7.785 7.785 7.873 -0.088 RESID 29 (Q): N 122.481 122.481 124.482 -2.001 RESID 29 (Q): HA 4.738 4.738 4.581 0.157 RESID 29 (Q): C 174.277 174.277 173.786 0.491 RESID 29 (Q): CA 55.525 55.525 54.680 0.845 RESID 29 (Q): CB 32.870 32.870 32.495 0.374 RESID 29 (Q): H 9.283 9.283 8.448 0.835 RESID 30 (E): N 122.881 122.881 124.819 -1.938 RESID 30 (E): HA 4.276 4.276 4.892 -0.616 RESID 30 (E): C 173.313 173.313 174.915 -1.602 RESID 30 (E): CA 55.954 55.954 55.077 0.877 RESID 30 (E): CB 31.054 31.054 32.556 -1.502 RESID 30 (E): H 9.188 9.188 8.557 0.631 RESID 31 (L): N 130.328 130.328 126.438 3.890 RESID 31 (L): HA 4.293 4.293 4.559 -0.266 RESID 31 (L): C 171.909 171.909 176.191 -4.282 RESID 31 (L): CA 53.281 53.281 54.035 -0.755 RESID 31 (L): CB 42.450 42.450 43.952 -1.502 RESID 31 (L): H 9.016 9.016 8.620 0.396 RESID 32 (I): N 120.632 120.632 120.994 -0.362 RESID 32 (I): HA 5.528 5.528 4.093 1.435 RESID 32 (I): C 175.735 175.735 174.527 1.208 RESID 32 (I): CA 59.224 59.224 60.903 -1.679 RESID 32 (I): CB 36.625 36.625 37.068 -0.443 RESID 32 (I): H 8.738 8.738 8.248 0.490 RESID 33 (L): HA 3.997 3.997 4.583 -0.586 RESID 33 (L): C 180.030 180.030 174.416 5.614 RESID 33 (L): CA 58.333 58.333 53.180 5.153 RESID 33 (L): CB 41.433 41.433 46.216 -4.783 RESID 34 (V): N 124.025 124.025 120.583 3.442 RESID 34 (V): HA 3.617 3.617 3.945 -0.328 RESID 34 (V): C 178.222 178.222 174.154 4.068 RESID 34 (V): CA 66.122 66.122 61.106 5.016 RESID 34 (V): CB 37.942 37.942 33.971 3.970 RESID 34 (V): H 7.751 7.751 8.211 -0.460 RESID 35 (L): N 120.009 120.009 127.131 -7.122 RESID 35 (L): HA 4.276 4.276 4.484 -0.208 RESID 35 (L): C 175.855 175.855 176.882 -1.027 RESID 35 (L): CA 57.375 57.375 55.093 2.282 RESID 35 (L): CB 43.089 43.089 43.229 -0.140 RESID 35 (L): H 7.532 7.532 8.446 -0.914 RESID 36 (K): N 115.805 115.805 121.083 -5.278 RESID 36 (K): C 178.903 178.903 176.410 2.493 RESID 36 (K): CA 58.347 58.347 56.155 2.192 RESID 36 (K): CB 32.903 32.903 33.703 -0.800 RESID 36 (K): H 7.501 7.501 8.413 -0.912 RESID 37 (G): N 110.626 110.626 109.016 1.610 RESID 37 (G): C 174.865 174.865 175.359 -0.494 RESID 37 (G): CA 47.466 47.466 46.285 1.181 RESID 37 (G): H 8.811 8.811 8.843 -0.032 RESID 38 (E): N 116.098 116.098 120.130 -4.032 RESID 38 (E): HA 4.302 4.302 4.231 0.071 RESID 38 (E): C 176.681 176.681 176.605 0.076 RESID 38 (E): CA 57.184 57.184 56.593 0.591 RESID 38 (E): CB 28.829 28.829 30.116 -1.287 RESID 38 (E): H 8.763 8.763 8.385 0.378 RESID 39 (L): N 119.439 119.439 119.040 0.399 RESID 39 (L): HA 4.266 4.266 3.920 0.346 RESID 39 (L): C 176.016 176.016 175.653 0.363 RESID 39 (L): CA 54.725 54.725 55.380 -0.655 RESID 39 (L): CB 43.602 43.602 42.378 1.224 RESID 39 (L): H 7.167 7.167 8.037 -0.870 RESID 40 (D): N 120.105 120.105 117.794 2.311 RESID 40 (D): HA 4.728 4.728 4.534 0.194 RESID 40 (D): C 178.198 178.198 175.676 2.522 RESID 40 (D): CA 52.190 52.190 53.402 -1.212 RESID 40 (D): CB 40.557 40.557 41.550 -0.993 RESID 40 (D): H 8.596 8.596 8.224 0.372 RESID 41 (L): N 125.023 125.023 120.988 4.035 RESID 41 (L): HA 3.753 3.753 4.159 -0.406 RESID 41 (L): C 175.113 175.113 176.157 -1.044 RESID 41 (L): CA 56.667 56.667 55.893 0.774 RESID 41 (L): CB 39.849 39.849 42.740 -2.891 RESID 41 (L): H 9.029 9.029 8.206 0.823 RESID 42 (H): N 113.184 113.184 117.261 -4.077 RESID 42 (H): HA 4.524 4.524 4.250 0.274 RESID 42 (H): C 175.855 175.855 174.323 1.532 RESID 42 (H): CA 55.916 55.916 56.437 -0.521 RESID 42 (H): CB 30.137 30.137 30.408 -0.271 RESID 42 (H): H 8.065 8.065 8.550 -0.485 RESID 43 (S): N 116.013 116.013 120.797 -4.784 RESID 43 (S): HA 4.524 4.524 4.290 0.234 RESID 43 (S): C 174.426 174.426 175.029 -0.603 RESID 43 (S): CA 58.206 58.206 59.366 -1.160 RESID 43 (S): CB 65.517 65.517 63.742 1.775 RESID 43 (S): H 7.511 7.511 8.658 -1.147 RESID 44 (K): N 123.332 123.332 127.729 -4.397 RESID 44 (K): C 177.791 177.791 178.192 -0.401 RESID 44 (K): CA 59.456 59.456 58.892 0.564 RESID 44 (K): CB 30.172 30.172 32.646 -2.474 RESID 44 (K): H 8.846 8.846 8.510 0.336 RESID 45 (N): N 118.501 118.501 117.697 0.804 RESID 45 (N): HA 4.470 4.470 4.373 0.097 RESID 45 (N): C 177.817 177.817 177.434 0.383 RESID 45 (N): CA 56.928 56.928 57.553 -0.625 RESID 45 (N): CB 38.404 38.404 38.175 0.230 RESID 45 (N): H 8.545 8.545 8.326 0.219 RESID 46 (M): N 116.171 116.171 115.812 0.359 RESID 46 (M): HA 4.471 4.471 4.266 0.205 RESID 46 (M): C 178.964 178.964 177.796 1.168 RESID 46 (M): CA 55.467 55.467 58.897 -3.430 RESID 46 (M): CB 29.707 29.707 32.078 -2.371 RESID 46 (M): H 7.379 7.379 8.104 -0.725 RESID 47 (K): N 121.054 121.054 118.097 2.957 RESID 47 (K): HA 3.884 3.884 4.037 -0.153 RESID 47 (K): C 179.310 179.310 178.400 0.910 RESID 47 (K): CA 60.339 60.339 58.845 1.494 RESID 47 (K): CB 31.750 31.750 32.202 -0.452 RESID 47 (K): H 8.450 8.450 7.982 0.468 RESID 48 (N): N 117.137 117.137 118.123 -0.986 RESID 48 (N): HA 3.881 3.881 4.446 -0.565 RESID 48 (N): C 177.733 177.733 177.247 0.486 RESID 48 (N): CA 56.540 56.540 56.075 0.465 RESID 48 (N): CB 38.333 38.333 38.708 -0.375 RESID 48 (N): H 7.896 7.896 7.888 0.008 RESID 49 (V): N 121.225 121.225 120.248 0.977 RESID 49 (V): HA 3.679 3.679 3.580 0.099 RESID 49 (V): C 176.675 176.675 177.347 -0.672 RESID 49 (V): CA 66.434 66.434 66.051 0.383 RESID 49 (V): CB 32.069 32.069 30.933 1.136 RESID 49 (V): H 7.869 7.869 7.659 0.210 RESID 50 (I): N 120.523 120.523 119.508 1.015 RESID 50 (I): HA 4.250 4.250 3.473 0.777 RESID 50 (I): C 179.831 179.831 177.747 2.084 RESID 50 (I): CA 57.940 57.940 64.696 -6.756 RESID 50 (I): CB 40.112 40.112 37.808 2.304 RESID 50 (I): H 8.093 8.093 7.609 0.484 RESID 51 (N): N 117.280 117.280 117.986 -0.706 RESID 51 (N): HA 4.019 4.019 4.483 -0.464 RESID 51 (N): C 178.496 178.496 177.602 0.894 RESID 51 (N): CA 56.612 56.612 56.228 0.384 RESID 51 (N): CB 38.355 38.355 38.230 0.125 RESID 51 (N): H 7.953 7.953 7.612 0.341 RESID 52 (N): N 118.893 118.893 119.602 -0.709 RESID 52 (N): HA 4.415 4.415 4.570 -0.155 RESID 52 (N): C 176.434 176.434 177.337 -0.903 RESID 52 (N): CA 56.770 56.770 55.773 0.997 RESID 52 (N): CB 38.353 38.353 38.175 0.178 RESID 52 (N): H 8.347 8.347 7.803 0.544 RESID 53 (A): N 122.291 122.291 121.771 0.520 RESID 53 (A): HA 4.514 4.514 4.018 0.496 RESID 53 (A): C 180.689 180.689 179.216 1.473 RESID 53 (A): CA 54.901 54.901 55.100 -0.199 RESID 53 (A): CB 17.901 17.901 18.271 -0.370 RESID 53 (A): H 7.706 7.706 8.853 -1.147 RESID 54 (K): N 119.091 119.091 118.574 0.517 RESID 54 (K): HA 3.837 3.837 4.059 -0.222 RESID 54 (K): C 178.066 178.066 178.172 -0.106 RESID 54 (K): CA 60.306 60.306 59.192 1.114 RESID 54 (K): CB 32.088 32.088 32.310 -0.222 RESID 54 (K): H 8.375 8.375 7.629 0.746 RESID 55 (K): N 119.370 119.370 119.457 -0.087 RESID 55 (K): HA 3.873 3.873 3.949 -0.076 RESID 55 (K): C 179.819 179.819 179.154 0.665 RESID 55 (K): CA 60.286 60.286 59.332 0.954 RESID 55 (K): CB 31.990 31.990 32.226 -0.236 RESID 55 (K): H 8.259 8.259 7.749 0.510 RESID 56 (N): N 119.303 119.303 118.029 1.274 RESID 56 (N): HA 4.409 4.409 4.294 0.115 RESID 56 (N): C 178.899 178.899 177.521 1.378 RESID 56 (N): CA 55.740 55.740 55.697 0.044 RESID 56 (N): CB 37.103 37.103 38.281 -1.178 RESID 56 (N): H 8.235 8.235 8.175 0.060 RESID 57 (L): N 123.252 123.252 121.702 1.550 RESID 57 (L): HA 4.682 4.682 4.272 0.410 RESID 57 (L): C 178.541 178.541 179.204 -0.663 RESID 57 (L): CA 58.199 58.199 58.857 -0.658 RESID 57 (L): CB 42.626 42.626 42.020 0.606 RESID 57 (L): H 8.210 8.210 7.836 0.374 RESID 58 (E): N 118.795 118.795 117.633 1.162 RESID 58 (E): HA 4.003 4.003 3.969 0.034 RESID 58 (E): C 177.333 177.333 179.078 -1.745 RESID 58 (E): CA 61.145 61.145 59.420 1.725 RESID 58 (E): CB 30.312 30.312 29.177 1.135 RESID 58 (E): H 8.846 8.846 8.003 0.843 RESID 59 (K): N 118.325 118.325 119.019 -0.694 RESID 59 (K): HA 4.475 4.475 3.946 0.529 RESID 59 (K): C 178.428 178.428 178.916 -0.488 RESID 59 (K): CA 60.145 60.145 58.951 1.194 RESID 59 (K): CB 32.688 32.688 31.976 0.712 RESID 59 (K): H 8.373 8.373 7.480 0.893 RESID 60 (Y): N 119.345 119.345 117.484 1.861 RESID 60 (Y): HA 4.327 4.327 4.439 -0.112 RESID 60 (Y): C 178.899 178.899 178.388 0.511 RESID 60 (Y): CA 62.394 62.394 59.842 2.553 RESID 60 (Y): CB 38.294 38.294 38.065 0.229 RESID 60 (Y): H 7.532 7.532 7.333 0.199 RESID 61 (F): N 118.931 118.931 120.772 -1.841 RESID 61 (F): HA 4.328 4.328 4.018 0.310 RESID 61 (F): C 178.450 178.450 177.554 0.896 RESID 61 (F): CA 62.394 62.394 61.663 0.730 RESID 61 (F): CB 37.923 37.923 39.014 -1.091 RESID 61 (F): H 8.607 8.607 8.053 0.554 RESID 62 (K): N 118.337 118.337 118.680 -0.343 RESID 62 (K): HA 4.302 4.302 4.102 0.200 RESID 62 (K): C 178.333 178.333 177.445 0.888 RESID 62 (K): CA 59.311 59.311 58.962 0.350 RESID 62 (K): CB 32.849 32.849 32.617 0.232 RESID 62 (K): H 8.615 8.615 8.378 0.237 RESID 63 (E): N 116.360 116.360 117.312 -0.952 RESID 63 (E): HA 3.926 3.926 4.304 -0.378 RESID 63 (E): C 177.317 177.317 177.697 -0.380 RESID 63 (E): CA 58.316 58.316 58.200 0.116 RESID 63 (E): CB 29.356 29.356 30.829 -1.474 RESID 63 (E): H 7.547 7.547 7.805 -0.258 RESID 64 (H): N 113.580 113.580 114.880 -1.300 RESID 64 (H): HA 4.421 4.421 4.805 -0.384 RESID 64 (H): C 173.911 173.911 174.717 -0.806 RESID 64 (H): CA 58.082 58.082 54.828 3.254 RESID 64 (H): CB 31.835 31.835 30.985 0.850 RESID 64 (H): H 7.013 7.013 8.135 -1.122 RESID 65 (F): N 119.434 119.434 118.265 1.169 RESID 65 (F): HA 4.936 4.936 3.642 1.294 RESID 65 (F): C 175.232 175.232 174.274 0.958 RESID 65 (F): CA 57.223 57.223 59.435 -2.212 RESID 65 (F): CB 40.362 40.362 38.767 1.595 RESID 65 (F): H 8.340 8.340 7.625 0.715 RESID 66 (K): N 123.217 123.217 120.153 3.064 RESID 66 (K): HA 4.288 4.288 4.056 0.232 RESID 66 (K): C 177.685 177.685 175.930 1.755 RESID 66 (K): CA 58.798 58.798 58.083 0.715 RESID 66 (K): CB 32.473 32.473 32.519 -0.046 RESID 66 (K): H 8.590 8.590 7.939 0.651 RESID 67 (E): N 117.085 117.085 123.025 -5.940 RESID 67 (E): HA 4.361 4.361 4.100 0.261 RESID 67 (E): C 175.770 175.770 175.378 0.392 RESID 67 (E): CA 56.364 56.364 56.247 0.117 RESID 67 (E): CB 29.103 29.103 30.740 -1.637 RESID 67 (E): H 8.969 8.969 8.718 0.251 RESID 68 (F): N 121.127 121.127 117.909 3.218 RESID 68 (F): HA 4.272 4.272 4.592 -0.320 RESID 68 (F): C 173.621 173.621 173.645 -0.024 RESID 68 (F): CA 59.096 59.096 57.644 1.452 RESID 68 (F): CB 40.772 40.772 41.033 -0.261 RESID 68 (F): H 7.752 7.752 7.939 -0.187 RESID 69 (D): N 125.720 125.720 120.127 5.593 RESID 69 (D): HA 4.603 4.603 4.224 0.379 RESID 69 (D): C 173.387 173.387 174.624 -1.237 RESID 69 (D): CA 54.881 54.881 54.791 0.090 RESID 69 (D): CB 41.806 41.806 40.106 1.700 RESID 69 (D): H 7.767 7.767 8.569 -0.802 RESID 70 (K): N 115.004 115.004 121.678 -6.674 RESID 70 (K): HA 4.449 4.449 4.708 -0.259 RESID 70 (K): C 175.841 175.841 174.432 1.409 RESID 70 (K): CA 55.486 55.486 54.063 1.423 RESID 70 (K): CB 34.781 34.781 37.307 -2.526 RESID 70 (K): H 7.305 7.305 8.314 -1.009 RESID 71 (I): N 122.809 122.809 119.114 3.695 RESID 71 (I): HA 4.709 4.709 4.481 0.228 RESID 71 (I): C 175.120 175.120 174.446 0.674 RESID 71 (I): CA 59.252 59.252 60.711 -1.459 RESID 71 (I): CB 39.302 39.302 40.996 -1.694 RESID 71 (I): H 9.522 9.522 8.318 1.204 RESID 72 (S): N 121.741 121.741 120.731 1.010 RESID 72 (S): HA 4.920 4.920 5.062 -0.142 RESID 72 (S): C 172.157 172.157 172.520 -0.363 RESID 72 (S): CA 57.730 57.730 56.502 1.228 RESID 72 (S): CB 65.634 65.634 65.547 0.087 RESID 72 (S): H 8.760 8.760 8.394 0.366 RESID 73 (Y): N 118.245 118.245 117.167 1.078 RESID 73 (Y): HA 5.721 5.721 5.145 0.576 RESID 73 (Y): C 173.231 173.231 173.192 0.039 RESID 73 (Y): CA 56.230 56.230 56.953 -0.723 RESID 73 (Y): CB 42.383 42.383 41.084 1.299 RESID 73 (Y): H 8.275 8.275 8.518 -0.243 RESID 74 (D): N 120.379 120.379 119.587 0.792 RESID 74 (D): HA 5.055 5.055 4.802 0.253 RESID 74 (D): C 174.827 174.827 173.665 1.162 RESID 74 (D): CA 53.601 53.601 53.109 0.492 RESID 74 (D): CB 45.640 45.640 45.291 0.349 RESID 74 (D): H 9.332 9.332 9.272 0.060 RESID 75 (I): HA 4.584 4.584 5.227 -0.643 RESID 75 (I): C 177.411 177.411 174.559 2.852 RESID 75 (I): CA 59.209 59.209 59.582 -0.373 RESID 75 (I): CB 40.768 40.768 42.171 -1.403 RESID 75 (I): H 7.501 7.501 8.353 -0.852 RESID 76 (S): N 117.836 117.836 117.709 0.127 RESID 76 (S): HA 5.450 5.450 4.909 0.541 RESID 76 (S): C 173.767 173.767 172.374 1.393 RESID 76 (S): CA 57.758 57.758 58.151 -0.394 RESID 76 (S): CB 64.462 64.462 65.031 -0.569 RESID 76 (S): H 9.050 9.050 8.589 0.461 RESID 77 (T): N 117.435 117.435 113.240 4.195 RESID 77 (T): HA 4.959 4.959 4.121 0.838 RESID 77 (T): C 172.636 172.636 173.812 -1.176 RESID 77 (T): CA 58.870 58.870 62.742 -3.872 RESID 77 (T): CB 69.935 69.935 67.847 2.088 RESID 77 (T): H 8.601 8.601 8.163 0.438 RESID 78 (P): C 179.328 179.328 177.892 1.436 RESID 78 (P): CA 63.483 63.483 64.819 -1.336 RESID 78 (P): CB 32.162 32.162 31.489 0.673 RESID 79 (I): N 120.707 120.707 109.945 10.762 RESID 79 (I): HA 4.621 4.621 4.053 0.568 RESID 79 (I): C 177.212 177.212 175.590 1.622 RESID 79 (I): CA 65.921 65.921 61.441 4.479 RESID 79 (I): CB 37.468 37.468 37.635 -0.167 RESID 79 (I): H 8.227 8.227 7.586 0.641 RESID 80 (N): N 118.168 118.168 118.146 0.022 RESID 80 (N): HA 4.430 4.430 4.392 0.038 RESID 80 (N): C 178.172 178.172 173.686 4.486 RESID 80 (N): CA 56.763 56.763 53.926 2.837 RESID 80 (N): CB 38.087 38.087 37.830 0.257 RESID 80 (N): H 8.466 8.466 7.765 0.701 RESID 81 (F): N 129.059 129.059 122.176 6.883 RESID 81 (F): C 174.016 174.016 173.642 0.374 RESID 81 (F): CA 54.819 54.819 56.717 -1.897 RESID 81 (F): CB 39.773 39.773 42.411 -2.639 RESID 81 (F): H 9.152 9.152 8.939 0.213 RESID 82 (L): N 124.640 124.640 127.740 -3.100 RESID 82 (L): HA 4.993 4.993 4.605 0.388 RESID 82 (L): C 173.695 173.695 174.672 -0.977 RESID 82 (L): CA 53.750 53.750 53.058 0.692 RESID 82 (L): CB 44.936 44.936 41.904 3.032 RESID 82 (L): H 9.147 9.147 7.779 1.368 RESID 83 (C): N 126.066 126.066 126.424 -0.358 RESID 83 (C): HA 5.238 5.238 4.478 0.760 RESID 83 (C): C 173.733 173.733 173.350 0.383 RESID 83 (C): CA 56.361 56.361 57.469 -1.108 RESID 83 (C): CB 28.374 28.374 27.733 0.641 RESID 83 (C): H 9.065 9.065 8.653 0.412 RESID 84 (I): N 126.110 126.110 130.739 -4.629 RESID 84 (I): HA 4.359 4.359 4.334 0.025 RESID 84 (I): C 174.745 174.745 173.890 0.855 RESID 84 (I): CA 60.519 60.519 60.599 -0.080 RESID 84 (I): CB 40.358 40.358 38.642 1.716 RESID 84 (I): H 9.426 9.426 8.137 1.289 RESID 85 (F): N 126.315 126.315 128.895 -2.580 RESID 85 (F): HA 5.019 5.019 4.899 0.120 RESID 85 (F): C 175.358 175.358 174.693 0.665 RESID 85 (F): CA 57.731 57.731 56.295 1.436 RESID 85 (F): CB 38.742 38.742 39.504 -0.762 RESID 85 (F): H 8.337 8.337 8.904 -0.567 RESID 86 (I): N 126.561 126.561 126.048 0.513 RESID 86 (I): HA 4.903 4.903 4.753 0.150 RESID 86 (I): C 173.967 173.967 173.630 0.337 RESID 86 (I): CA 55.386 55.386 57.050 -1.664 RESID 86 (I): CB 38.811 38.811 40.531 -1.720 RESID 86 (I): H 9.161 9.161 8.762 0.399 RESID 87 (P): HA 5.022 5.022 4.652 0.370 RESID 87 (P): C 177.938 177.938 175.818 2.120 RESID 87 (P): CA 62.508 62.508 63.007 -0.499 RESID 87 (P): CB 32.534 32.534 32.024 0.510 RESID 88 (T): N 113.282 113.282 115.776 -2.494 RESID 88 (T): HA 4.486 4.486 4.529 -0.043 RESID 88 (T): C 176.082 176.082 173.720 2.362 RESID 88 (T): CA 60.306 60.306 62.421 -2.115 RESID 88 (T): CB 66.727 66.727 71.186 -4.459 RESID 88 (T): H 8.003 8.003 7.965 0.038 RESID 89 (L): N 122.317 122.317 128.683 -6.366 RESID 89 (L): HA 4.009 4.009 4.659 -0.650 RESID 89 (L): C 175.776 175.776 176.697 -0.921 RESID 89 (L): CA 53.969 53.969 54.896 -0.927 RESID 89 (L): CB 41.996 41.996 43.172 -1.176 RESID 89 (L): H 7.822 7.822 9.085 -1.263 RESID 90 (F): N 114.801 114.801 121.131 -6.330 RESID 90 (F): HA 5.560 5.560 3.996 1.564 RESID 90 (F): C 175.869 175.869 174.547 1.322 RESID 90 (F): CA 55.096 55.096 58.991 -3.895 RESID 90 (F): CB 40.107 40.107 37.985 2.122 RESID 90 (F): H 7.110 7.110 7.569 -0.459 RESID 91 (D): N 127.244 127.244 124.735 2.509 RESID 91 (D): HA 4.557 4.557 4.037 0.520 RESID 91 (D): C 175.684 175.684 175.273 0.411 RESID 91 (D): CA 52.969 52.969 54.520 -1.551 RESID 91 (D): CB 42.216 42.216 40.438 1.778 RESID 91 (D): H 9.852 9.852 8.342 1.510 RESID 92 (M): N 113.730 113.730 118.730 -5.000 RESID 92 (M): HA 4.278 4.278 4.582 -0.304 RESID 92 (M): C 177.571 177.571 176.863 0.708 RESID 92 (M): CA 58.815 58.815 55.297 3.518 RESID 92 (M): CB 32.010 32.010 33.134 -1.124 RESID 92 (M): H 8.574 8.574 8.232 0.342 RESID 93 (N): N 115.175 115.175 118.290 -3.115 RESID 93 (N): HA 4.749 4.749 4.567 0.182 RESID 93 (N): C 176.300 176.300 175.499 0.801 RESID 93 (N): CA 55.193 55.193 54.719 0.474 RESID 93 (N): CB 39.426 39.426 38.500 0.926 RESID 93 (N): H 8.576 8.576 8.400 0.176 RESID 94 (N): N 119.005 119.005 113.805 5.200 RESID 94 (N): HA 5.191 5.191 4.542 0.649 RESID 94 (N): C 177.230 177.230 173.951 3.279 RESID 94 (N): CA 52.631 52.631 54.453 -1.821 RESID 94 (N): CB 38.093 38.093 38.087 0.006 RESID 94 (N): H 8.049 8.049 8.619 -0.570 RESID 95 (M): N 117.771 117.771 117.117 0.654 RESID 95 (M): HA 4.048 4.048 4.534 -0.486 RESID 95 (M): C 178.005 178.005 174.307 3.698 RESID 95 (M): CA 58.275 58.275 54.978 3.297 RESID 95 (M): CB 32.327 32.327 34.810 -2.483 RESID 95 (M): H 7.489 7.489 7.803 -0.314 RESID 96 (D): N 115.629 115.629 121.866 -6.237 RESID 96 (D): HA 4.603 4.603 4.639 -0.036 RESID 96 (D): C 175.593 175.593 175.565 0.028 RESID 96 (D): CA 54.940 54.940 54.525 0.415 RESID 96 (D): CB 39.445 39.445 41.205 -1.760 RESID 96 (D): H 7.777 7.777 8.622 -0.845 RESID 97 (L): N 116.343 116.343 125.268 -8.925 RESID 97 (L): HA 4.617 4.617 4.584 0.033 RESID 97 (L): C 174.835 174.835 177.057 -2.222 RESID 97 (L): CA 54.433 54.433 54.172 0.261 RESID 97 (L): CB 39.082 39.082 41.801 -2.719 RESID 97 (L): H 8.027 8.027 8.522 -0.495 RESID 98 (L): N 118.769 118.769 119.978 -1.209 RESID 98 (L): HA 3.364 3.364 4.197 -0.833 RESID 98 (L): C 177.586 177.586 178.433 -0.847 RESID 98 (L): CA 57.219 57.219 56.653 0.566 RESID 98 (L): CB 39.100 39.100 41.588 -2.488 RESID 98 (L): H 7.798 7.798 8.056 -0.258 RESID 99 (K): N 117.567 117.567 120.012 -2.445 RESID 99 (K): HA 3.416 3.416 3.975 -0.559 RESID 99 (K): C 177.639 177.639 178.730 -1.091 RESID 99 (K): CA 60.833 60.833 59.439 1.394 RESID 99 (K): CB 32.044 32.044 32.309 -0.265 RESID 99 (K): H 7.603 7.603 8.206 -0.603 RESID 100 (Q): N 114.564 114.564 117.587 -3.023 RESID 100 (Q): HA 3.812 3.812 4.155 -0.343 RESID 100 (Q): C 178.165 178.165 177.355 0.810 RESID 100 (Q): CA 58.784 58.784 58.757 0.027 RESID 100 (Q): CB 27.483 27.483 28.514 -1.031 RESID 100 (Q): H 7.625 7.625 8.573 -0.948 RESID 101 (A): N 121.499 121.499 122.490 -0.991 RESID 101 (A): HA 3.288 3.288 4.179 -0.891 RESID 101 (A): C 178.865 178.865 179.543 -0.678 RESID 101 (A): CA 54.964 54.964 54.554 0.410 RESID 101 (A): CB 17.861 17.861 18.362 -0.501 RESID 101 (A): H 7.355 7.355 7.543 -0.188 RESID 102 (L): N 115.061 115.061 119.453 -4.392 RESID 102 (L): HA 4.766 4.766 4.109 0.657 RESID 102 (L): C 179.324 179.324 178.625 0.699 RESID 102 (L): CA 57.496 57.496 57.796 -0.300 RESID 102 (L): CB 41.728 41.728 42.561 -0.833 RESID 102 (L): H 7.941 7.941 7.826 0.115 RESID 103 (L): N 115.920 115.920 118.547 -2.627 RESID 103 (L): HA 4.837 4.837 4.312 0.525 RESID 103 (L): C 178.500 178.500 178.523 -0.023 RESID 103 (L): CA 54.889 54.889 57.820 -2.931 RESID 103 (L): CB 43.766 43.766 41.214 2.553 RESID 103 (L): H 8.266 8.266 7.749 0.517 RESID 105 (L): HA 4.635 4.635 4.043 0.592 RESID 105 (L): C 175.743 175.743 178.517 -2.774 RESID 105 (L): CA 58.097 58.097 58.374 -0.277 RESID 105 (L): CB 38.778 38.778 40.480 -1.702 RESID 106 (H): N 122.167 122.167 118.671 3.496 RESID 106 (H): HA 4.266 4.266 4.148 0.118 RESID 106 (H): CA 57.114 57.114 59.451 -2.337 RESID 106 (H): CB 30.125 30.125 30.176 -0.051 RESID 106 (H): H 8.252 8.252 7.755 0.497 RESID 107 (N): C 179.694 179.694 177.537 2.157 RESID 107 (N): CA 58.331 58.331 57.197 1.134 RESID 107 (N): CB 41.997 41.997 38.481 3.516 RESID 108 (D): N 122.462 122.462 120.527 1.935 RESID 108 (D): C 179.328 179.328 178.471 0.857 RESID 108 (D): CA 57.689 57.689 57.667 0.022 RESID 108 (D): CB 42.040 42.040 40.849 1.191 RESID 108 (D): H 8.174 8.174 8.039 0.135 RESID 109 (L): N 115.664 115.664 119.882 -4.218 RESID 109 (L): HA 4.852 4.852 4.085 0.767 RESID 109 (L): C 178.510 178.510 179.281 -0.771 RESID 109 (L): CA 55.154 55.154 57.948 -2.794 RESID 109 (L): CB 44.148 44.148 42.404 1.744 RESID 109 (L): H 8.380 8.380 7.443 0.937 RESID 110 (H): N 118.905 118.905 117.184 1.721 RESID 110 (H): HA 3.910 3.910 4.282 -0.372 RESID 110 (H): C 176.152 176.152 177.109 -0.957 RESID 110 (H): CA 61.012 61.012 57.986 3.026 RESID 110 (H): CB 28.112 28.112 29.951 -1.839 RESID 110 (H): H 8.518 8.518 8.433 0.085 RESID 111 (E): N 117.923 117.923 116.735 1.188 RESID 111 (E): HA 3.731 3.731 3.962 -0.231 RESID 111 (E): C 176.596 176.596 176.464 0.132 RESID 111 (E): CA 58.394 58.394 58.646 -0.252 RESID 111 (E): CB 29.044 29.044 29.900 -0.856 RESID 111 (E): H 8.018 8.018 8.311 -0.293 RESID 112 (Y): N 114.607 114.607 116.606 -1.999 RESID 112 (Y): HA 4.437 4.437 4.582 -0.145 RESID 112 (Y): C 174.448 174.448 176.229 -1.781 RESID 112 (Y): CA 57.772 57.772 58.701 -0.929 RESID 112 (Y): CB 39.987 39.987 40.293 -0.306 RESID 112 (Y): H 7.905 7.905 7.618 0.287 RESID 113 (V): N 118.003 118.003 119.300 -1.297 RESID 113 (V): HA 4.106 4.106 3.821 0.285 RESID 113 (V): C 175.134 175.134 174.721 0.413 RESID 113 (V): CA 62.687 62.687 63.156 -0.469 RESID 113 (V): CB 34.228 34.228 31.702 2.526 RESID 113 (V): H 6.976 6.976 8.282 -1.306 N HA C CA CB H RESID 28 (K): -2.933 0.598 0.956 -0.075 1.877 -0.088 RESID 29 (Q): -2.001 0.157 0.491 0.845 0.374 0.835 RESID 30 (E): -1.938 -0.616 -1.602 0.877 -1.502 0.631 RESID 31 (L): 3.890 -0.266 -4.282 -0.755 -1.502 0.396 RESID 32 (I): -0.362 1.435 1.208 -1.679 -0.443 0.490 RESID 33 (L): ----- -0.586 5.614 5.153 -4.783 ----- RESID 34 (V): 3.442 -0.328 4.068 5.016 3.970 -0.460 RESID 35 (L): -7.122 -0.208 -1.027 2.282 -0.140 -0.914 RESID 36 (K): -5.278 ----- 2.493 2.192 -0.800 -0.912 RESID 37 (G): 1.610 ----- -0.494 1.181 ----- -0.032 RESID 38 (E): -4.032 0.071 0.076 0.591 -1.287 0.378 RESID 39 (L): 0.399 0.346 0.363 -0.655 1.224 -0.870 RESID 40 (D): 2.311 0.194 2.522 -1.212 -0.993 0.372 RESID 41 (L): 4.035 -0.406 -1.044 0.774 -2.891 0.823 RESID 42 (H): -4.077 0.274 1.532 -0.521 -0.271 -0.485 RESID 43 (S): -4.784 0.234 -0.603 -1.160 1.775 -1.147 RESID 44 (K): -4.397 ----- -0.401 0.564 -2.474 0.336 RESID 45 (N): 0.804 0.097 0.383 -0.625 0.230 0.219 RESID 46 (M): 0.359 0.205 1.168 -3.430 -2.371 -0.725 RESID 47 (K): 2.957 -0.153 0.910 1.494 -0.452 0.468 RESID 48 (N): -0.986 -0.565 0.486 0.465 -0.375 0.008 RESID 49 (V): 0.977 0.099 -0.672 0.383 1.136 0.210 RESID 50 (I): 1.015 0.777 2.084 -6.756 2.304 0.484 RESID 51 (N): -0.706 -0.464 0.894 0.384 0.125 0.341 RESID 52 (N): -0.709 -0.155 -0.903 0.997 0.178 0.544 RESID 53 (A): 0.520 0.496 1.473 -0.199 -0.370 -1.147 RESID 54 (K): 0.517 -0.222 -0.106 1.114 -0.222 0.746 RESID 55 (K): -0.087 -0.076 0.665 0.954 -0.236 0.510 RESID 56 (N): 1.274 0.115 1.378 0.044 -1.178 0.060 RESID 57 (L): 1.550 0.410 -0.663 -0.658 0.606 0.374 RESID 58 (E): 1.162 0.034 -1.745 1.725 1.135 0.843 RESID 59 (K): -0.694 0.529 -0.488 1.194 0.712 0.893 RESID 60 (Y): 1.861 -0.112 0.511 2.553 0.229 0.199 RESID 61 (F): -1.841 0.310 0.896 0.730 -1.091 0.554 RESID 62 (K): -0.343 0.200 0.888 0.350 0.232 0.237 RESID 63 (E): -0.952 -0.378 -0.380 0.116 -1.474 -0.258 RESID 64 (H): -1.300 -0.384 -0.806 3.254 0.850 -1.122 RESID 65 (F): 1.169 1.294 0.958 -2.212 1.595 0.715 RESID 66 (K): 3.064 0.232 1.755 0.715 -0.046 0.651 RESID 67 (E): -5.940 0.261 0.392 0.117 -1.637 0.251 RESID 68 (F): 3.218 -0.320 -0.024 1.452 -0.261 -0.187 RESID 69 (D): 5.593 0.379 -1.237 0.090 1.700 -0.802 RESID 70 (K): -6.674 -0.259 1.409 1.423 -2.526 -1.009 RESID 71 (I): 3.695 0.228 0.674 -1.459 -1.694 1.204 RESID 72 (S): 1.010 -0.142 -0.363 1.228 0.087 0.366 RESID 73 (Y): 1.078 0.576 0.039 -0.723 1.299 -0.243 RESID 74 (D): 0.792 0.253 1.162 0.492 0.349 0.060 RESID 75 (I): ----- -0.643 2.852 -0.373 -1.403 -0.852 RESID 76 (S): 0.127 0.541 1.393 -0.394 -0.569 0.461 RESID 77 (T): 4.195 0.838 -1.176 -3.872 2.088 0.438 RESID 78 (P): ----- ----- 1.436 -1.336 0.673 ----- RESID 79 (I): 10.762 0.568 1.622 4.479 -0.167 0.641 RESID 80 (N): 0.022 0.038 4.486 2.837 0.257 0.701 RESID 81 (F): 6.883 ----- 0.374 -1.897 -2.639 0.213 RESID 82 (L): -3.100 0.388 -0.977 0.692 3.032 1.368 RESID 83 (C): -0.358 0.760 0.383 -1.108 0.641 0.412 RESID 84 (I): -4.629 0.025 0.855 -0.080 1.716 1.289 RESID 85 (F): -2.580 0.120 0.665 1.436 -0.762 -0.567 RESID 86 (I): 0.513 0.150 0.337 -1.664 -1.720 0.399 RESID 87 (P): ----- 0.370 2.120 -0.499 0.510 ----- RESID 88 (T): -2.494 -0.043 2.362 -2.115 -4.459 0.038 RESID 89 (L): -6.366 -0.650 -0.921 -0.927 -1.176 -1.263 RESID 90 (F): -6.330 1.564 1.322 -3.895 2.122 -0.459 RESID 91 (D): 2.509 0.520 0.411 -1.551 1.778 1.510 RESID 92 (M): -5.000 -0.304 0.708 3.518 -1.124 0.342 RESID 93 (N): -3.115 0.182 0.801 0.474 0.926 0.176 RESID 94 (N): 5.200 0.649 3.279 -1.821 0.006 -0.570 RESID 95 (M): 0.654 -0.486 3.698 3.297 -2.483 -0.314 RESID 96 (D): -6.237 -0.036 0.028 0.415 -1.760 -0.845 RESID 97 (L): -8.925 0.033 -2.222 0.261 -2.719 -0.495 RESID 98 (L): -1.209 -0.833 -0.847 0.566 -2.488 -0.258 RESID 99 (K): -2.445 -0.559 -1.091 1.394 -0.265 -0.603 RESID 100 (Q): -3.023 -0.343 0.810 0.027 -1.031 -0.948 RESID 101 (A): -0.991 -0.891 -0.678 0.410 -0.501 -0.188 RESID 102 (L): -4.392 0.657 0.699 -0.300 -0.833 0.115 RESID 103 (L): -2.627 0.525 -0.023 -2.931 2.553 0.517 RESID 105 (L): ----- 0.592 -2.774 -0.277 -1.702 ----- RESID 106 (H): 3.496 0.118 ----- -2.337 -0.051 0.497 RESID 107 (N): ----- ----- 2.157 1.134 3.516 ----- RESID 108 (D): 1.935 ----- 0.857 0.022 1.191 0.135 RESID 109 (L): -4.218 0.767 -0.771 -2.794 1.744 0.937 RESID 110 (H): 1.721 -0.372 -0.957 3.026 -1.839 0.085 RESID 111 (E): 1.188 -0.231 0.132 -0.252 -0.856 -0.293 RESID 112 (Y): -1.999 -0.145 -1.781 -0.929 -0.306 0.287 RESID 113 (V): -1.297 0.285 0.413 -0.469 2.526 -1.306 DATA CS_STAT_INFO N RMS: 3.522 ppm Count: 79 Average Difference: 0.519 +/- 3.506 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 79 Average Difference: -0.109 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 1.635 ppm Count: 85 Average Difference: -0.503 +/- 1.565 ppm DATA CS_STAT_INFO CA RMS: 1.913 ppm Count: 86 Average Difference: -0.130 +/- 1.920 ppm DATA CS_STAT_INFO CB RMS: 1.662 ppm Count: 85 Average Difference: 0.155 +/- 1.664 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 80 Average Difference: -0.067 +/- 0.659 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.787 -0.448 RESID 27 (S): C 175.743 175.743 172.877 2.866 RESID 27 (S): CA 60.497 60.497 57.772 2.725 RESID 27 (S): CB 63.659 63.659 64.462 -0.803 RESID 28 (K): N 118.099 118.099 127.041 -8.942 RESID 28 (K): HA 5.218 5.218 4.566 0.652 RESID 28 (K): C 175.699 175.699 175.897 -0.198 RESID 28 (K): CA 55.545 55.545 56.032 -0.487 RESID 28 (K): CB 35.913 35.913 34.184 1.729 RESID 28 (K): H 7.785 7.785 8.690 -0.905 RESID 29 (Q): N 122.481 122.481 123.995 -1.514 RESID 29 (Q): HA 4.738 4.738 4.616 0.122 RESID 29 (Q): C 174.277 174.277 173.699 0.578 RESID 29 (Q): CA 55.525 55.525 54.913 0.612 RESID 29 (Q): CB 32.870 32.870 33.104 -0.234 RESID 29 (Q): H 9.283 9.283 8.425 0.858 RESID 30 (E): N 122.881 122.881 121.746 1.135 RESID 30 (E): HA 4.276 4.276 4.759 -0.483 RESID 30 (E): C 173.313 173.313 174.379 -1.066 RESID 30 (E): CA 55.954 55.954 54.361 1.593 RESID 30 (E): CB 31.054 31.054 31.163 -0.109 RESID 30 (E): H 9.188 9.188 8.359 0.829 RESID 31 (L): N 130.328 130.328 123.757 6.571 RESID 31 (L): HA 4.293 4.293 4.573 -0.280 RESID 31 (L): C 171.909 171.909 176.205 -4.296 RESID 31 (L): CA 53.281 53.281 53.665 -0.384 RESID 31 (L): CB 42.450 42.450 44.921 -2.471 RESID 31 (L): H 9.016 9.016 8.090 0.926 RESID 32 (I): N 120.632 120.632 121.644 -1.012 RESID 32 (I): HA 5.528 5.528 4.194 1.334 RESID 32 (I): C 175.735 175.735 175.730 0.005 RESID 32 (I): CA 59.224 59.224 60.007 -0.783 RESID 32 (I): CB 36.625 36.625 36.901 -0.276 RESID 32 (I): H 8.738 8.738 8.333 0.405 RESID 33 (L): HA 3.997 3.997 4.806 -0.809 RESID 33 (L): C 180.030 180.030 175.057 4.973 RESID 33 (L): CA 58.333 58.333 53.690 4.643 RESID 33 (L): CB 41.433 41.433 45.204 -3.771 RESID 34 (V): N 124.025 124.025 119.189 4.836 RESID 34 (V): HA 3.617 3.617 4.270 -0.653 RESID 34 (V): C 178.222 178.222 174.150 4.072 RESID 34 (V): CA 66.122 66.122 61.648 4.474 RESID 34 (V): CB 37.942 37.942 33.501 4.441 RESID 34 (V): H 7.751 7.751 8.209 -0.458 RESID 35 (L): N 120.009 120.009 126.383 -6.374 RESID 35 (L): HA 4.276 4.276 4.574 -0.298 RESID 35 (L): C 175.855 175.855 175.715 0.140 RESID 35 (L): CA 57.375 57.375 53.912 3.463 RESID 35 (L): CB 43.089 43.089 44.648 -1.559 RESID 35 (L): H 7.532 7.532 8.386 -0.854 RESID 36 (K): N 115.805 115.805 120.649 -4.844 RESID 36 (K): C 178.903 178.903 174.906 3.997 RESID 36 (K): CA 58.347 58.347 57.178 1.169 RESID 36 (K): CB 32.903 32.903 34.883 -1.980 RESID 36 (K): H 7.501 7.501 8.549 -1.048 RESID 37 (G): N 110.626 110.626 111.027 -0.401 RESID 37 (G): C 174.865 174.865 173.118 1.747 RESID 37 (G): CA 47.466 47.466 45.123 2.343 RESID 37 (G): H 8.811 8.811 8.095 0.716 RESID 38 (E): N 116.098 116.098 119.688 -3.590 RESID 38 (E): HA 4.302 4.302 4.663 -0.361 RESID 38 (E): C 176.681 176.681 175.650 1.031 RESID 38 (E): CA 57.184 57.184 56.152 1.032 RESID 38 (E): CB 28.829 28.829 31.503 -2.674 RESID 38 (E): H 8.763 8.763 8.467 0.296 RESID 39 (L): N 119.439 119.439 121.845 -2.406 RESID 39 (L): HA 4.266 4.266 4.806 -0.540 RESID 39 (L): C 176.016 176.016 176.823 -0.807 RESID 39 (L): CA 54.725 54.725 54.787 -0.062 RESID 39 (L): CB 43.602 43.602 44.194 -0.592 RESID 39 (L): H 7.167 7.167 8.120 -0.953 RESID 40 (D): N 120.105 120.105 118.599 1.506 RESID 40 (D): HA 4.728 4.728 4.756 -0.028 RESID 40 (D): C 178.198 178.198 175.577 2.621 RESID 40 (D): CA 52.190 52.190 54.219 -2.029 RESID 40 (D): CB 40.557 40.557 41.906 -1.349 RESID 40 (D): H 8.596 8.596 8.354 0.242 RESID 41 (L): N 125.023 125.023 119.148 5.875 RESID 41 (L): HA 3.753 3.753 4.578 -0.825 RESID 41 (L): C 175.113 175.113 175.383 -0.270 RESID 41 (L): CA 56.667 56.667 54.408 2.259 RESID 41 (L): CB 39.849 39.849 43.738 -3.889 RESID 41 (L): H 9.029 9.029 7.583 1.446 RESID 42 (H): N 113.184 113.184 118.902 -5.718 RESID 42 (H): HA 4.524 4.524 4.413 0.111 RESID 42 (H): C 175.855 175.855 174.085 1.770 RESID 42 (H): CA 55.916 55.916 56.154 -0.238 RESID 42 (H): CB 30.137 30.137 29.851 0.286 RESID 42 (H): H 8.065 8.065 8.307 -0.242 RESID 43 (S): N 116.013 116.013 119.690 -3.677 RESID 43 (S): HA 4.524 4.524 4.597 -0.073 RESID 43 (S): C 174.426 174.426 175.082 -0.656 RESID 43 (S): CA 58.206 58.206 57.739 0.468 RESID 43 (S): CB 65.517 65.517 63.469 2.048 RESID 43 (S): H 7.511 7.511 8.435 -0.924 RESID 44 (K): N 123.332 123.332 126.501 -3.169 RESID 44 (K): C 177.791 177.791 177.340 0.451 RESID 44 (K): CA 59.456 59.456 59.247 0.209 RESID 44 (K): CB 30.172 30.172 32.304 -2.132 RESID 44 (K): H 8.846 8.846 8.134 0.712 RESID 45 (N): N 118.501 118.501 118.692 -0.191 RESID 45 (N): HA 4.470 4.470 4.345 0.125 RESID 45 (N): C 177.817 177.817 177.163 0.654 RESID 45 (N): CA 56.928 56.928 55.946 0.982 RESID 45 (N): CB 38.404 38.404 37.266 1.138 RESID 45 (N): H 8.545 8.545 8.302 0.243 RESID 46 (M): N 116.171 116.171 116.195 -0.024 RESID 46 (M): HA 4.471 4.471 4.013 0.458 RESID 46 (M): C 178.964 178.964 178.075 0.889 RESID 46 (M): CA 55.467 55.467 58.131 -2.664 RESID 46 (M): CB 29.707 29.707 32.100 -2.393 RESID 46 (M): H 7.379 7.379 7.900 -0.521 RESID 47 (K): N 121.054 121.054 119.135 1.919 RESID 47 (K): HA 3.884 3.884 3.950 -0.066 RESID 47 (K): C 179.310 179.310 178.724 0.586 RESID 47 (K): CA 60.339 60.339 59.135 1.204 RESID 47 (K): CB 31.750 31.750 31.945 -0.195 RESID 47 (K): H 8.450 8.450 7.520 0.930 RESID 48 (N): N 117.137 117.137 118.021 -0.884 RESID 48 (N): HA 3.881 3.881 4.477 -0.596 RESID 48 (N): C 177.733 177.733 177.341 0.392 RESID 48 (N): CA 56.540 56.540 56.087 0.453 RESID 48 (N): CB 38.333 38.333 38.673 -0.340 RESID 48 (N): H 7.896 7.896 7.965 -0.069 RESID 49 (V): N 121.225 121.225 120.338 0.887 RESID 49 (V): HA 3.679 3.679 3.618 0.061 RESID 49 (V): C 176.675 176.675 177.603 -0.928 RESID 49 (V): CA 66.434 66.434 66.635 -0.201 RESID 49 (V): CB 32.069 32.069 31.520 0.549 RESID 49 (V): H 7.869 7.869 7.390 0.479 RESID 50 (I): N 120.523 120.523 119.086 1.437 RESID 50 (I): HA 4.250 4.250 3.576 0.674 RESID 50 (I): C 179.831 179.831 177.431 2.400 RESID 50 (I): CA 57.940 57.940 64.920 -6.980 RESID 50 (I): CB 40.112 40.112 37.855 2.257 RESID 50 (I): H 8.093 8.093 7.790 0.303 RESID 51 (N): N 117.280 117.280 117.925 -0.645 RESID 51 (N): HA 4.019 4.019 4.446 -0.427 RESID 51 (N): C 178.496 178.496 177.511 0.985 RESID 51 (N): CA 56.612 56.612 56.731 -0.119 RESID 51 (N): CB 38.355 38.355 38.515 -0.160 RESID 51 (N): H 7.953 7.953 7.784 0.169 RESID 52 (N): N 118.893 118.893 119.633 -0.740 RESID 52 (N): HA 4.415 4.415 4.473 -0.058 RESID 52 (N): C 176.434 176.434 177.109 -0.675 RESID 52 (N): CA 56.770 56.770 56.636 0.134 RESID 52 (N): CB 38.353 38.353 38.475 -0.122 RESID 52 (N): H 8.347 8.347 7.927 0.420 RESID 53 (A): N 122.291 122.291 122.459 -0.168 RESID 53 (A): HA 4.514 4.514 4.084 0.430 RESID 53 (A): C 180.689 180.689 179.609 1.080 RESID 53 (A): CA 54.901 54.901 55.152 -0.251 RESID 53 (A): CB 17.901 17.901 18.249 -0.348 RESID 53 (A): H 7.706 7.706 8.790 -1.084 RESID 54 (K): N 119.091 119.091 118.100 0.991 RESID 54 (K): HA 3.837 3.837 4.136 -0.299 RESID 54 (K): C 178.066 178.066 178.606 -0.540 RESID 54 (K): CA 60.306 60.306 59.251 1.056 RESID 54 (K): CB 32.088 32.088 32.427 -0.339 RESID 54 (K): H 8.375 8.375 7.517 0.858 RESID 55 (K): N 119.370 119.370 120.118 -0.748 RESID 55 (K): HA 3.873 3.873 3.966 -0.093 RESID 55 (K): C 179.819 179.819 179.166 0.653 RESID 55 (K): CA 60.286 60.286 59.430 0.856 RESID 55 (K): CB 31.990 31.990 32.351 -0.361 RESID 55 (K): H 8.259 8.259 7.951 0.308 RESID 56 (N): N 119.303 119.303 118.141 1.162 RESID 56 (N): HA 4.409 4.409 4.418 -0.009 RESID 56 (N): C 178.899 178.899 177.707 1.192 RESID 56 (N): CA 55.740 55.740 55.724 0.016 RESID 56 (N): CB 37.103 37.103 38.149 -1.046 RESID 56 (N): H 8.235 8.235 8.378 -0.143 RESID 57 (L): N 123.252 123.252 122.318 0.934 RESID 57 (L): HA 4.682 4.682 4.260 0.422 RESID 57 (L): C 178.541 178.541 179.093 -0.552 RESID 57 (L): CA 58.199 58.199 58.328 -0.129 RESID 57 (L): CB 42.626 42.626 41.181 1.445 RESID 57 (L): H 8.210 8.210 7.876 0.334 RESID 58 (E): N 118.795 118.795 117.450 1.345 RESID 58 (E): HA 4.003 4.003 3.988 0.015 RESID 58 (E): C 177.333 177.333 179.078 -1.745 RESID 58 (E): CA 61.145 61.145 59.777 1.368 RESID 58 (E): CB 30.312 30.312 29.245 1.067 RESID 58 (E): H 8.846 8.846 8.177 0.669 RESID 59 (K): N 118.325 118.325 119.151 -0.826 RESID 59 (K): HA 4.475 4.475 3.965 0.510 RESID 59 (K): C 178.428 178.428 178.929 -0.501 RESID 59 (K): CA 60.145 60.145 59.275 0.870 RESID 59 (K): CB 32.688 32.688 31.925 0.763 RESID 59 (K): H 8.373 8.373 7.429 0.944 RESID 60 (Y): N 119.345 119.345 117.735 1.610 RESID 60 (Y): HA 4.327 4.327 4.193 0.134 RESID 60 (Y): C 178.899 178.899 177.801 1.098 RESID 60 (Y): CA 62.394 62.394 60.929 1.465 RESID 60 (Y): CB 38.294 38.294 38.328 -0.034 RESID 60 (Y): H 7.532 7.532 7.516 0.016 RESID 61 (F): N 118.931 118.931 119.506 -0.575 RESID 61 (F): HA 4.328 4.328 4.162 0.166 RESID 61 (F): C 178.450 178.450 177.550 0.900 RESID 61 (F): CA 62.394 62.394 61.062 1.332 RESID 61 (F): CB 37.923 37.923 39.091 -1.168 RESID 61 (F): H 8.607 8.607 8.162 0.445 RESID 62 (K): N 118.337 118.337 119.550 -1.213 RESID 62 (K): HA 4.302 4.302 4.180 0.122 RESID 62 (K): C 178.333 178.333 177.121 1.212 RESID 62 (K): CA 59.311 59.311 58.827 0.484 RESID 62 (K): CB 32.849 32.849 32.458 0.391 RESID 62 (K): H 8.615 8.615 8.172 0.443 RESID 63 (E): N 116.360 116.360 117.306 -0.946 RESID 63 (E): HA 3.926 3.926 4.264 -0.338 RESID 63 (E): C 177.317 177.317 177.027 0.290 RESID 63 (E): CA 58.316 58.316 57.960 0.356 RESID 63 (E): CB 29.356 29.356 30.274 -0.918 RESID 63 (E): H 7.547 7.547 7.699 -0.152 RESID 64 (H): N 113.580 113.580 116.817 -3.237 RESID 64 (H): HA 4.421 4.421 4.684 -0.263 RESID 64 (H): C 173.911 173.911 174.380 -0.469 RESID 64 (H): CA 58.082 58.082 54.989 3.093 RESID 64 (H): CB 31.835 31.835 31.578 0.257 RESID 64 (H): H 7.013 7.013 8.115 -1.102 RESID 65 (F): N 119.434 119.434 119.084 0.350 RESID 65 (F): HA 4.936 4.936 3.445 1.491 RESID 65 (F): C 175.232 175.232 174.052 1.180 RESID 65 (F): CA 57.223 57.223 58.904 -1.681 RESID 65 (F): CB 40.362 40.362 37.722 2.640 RESID 65 (F): H 8.340 8.340 7.636 0.704 RESID 66 (K): N 123.217 123.217 120.352 2.865 RESID 66 (K): HA 4.288 4.288 4.337 -0.049 RESID 66 (K): C 177.685 177.685 175.235 2.450 RESID 66 (K): CA 58.798 58.798 56.376 2.422 RESID 66 (K): CB 32.473 32.473 33.026 -0.554 RESID 66 (K): H 8.590 8.590 7.824 0.766 RESID 67 (E): N 117.085 117.085 120.345 -3.260 RESID 67 (E): HA 4.361 4.361 3.833 0.528 RESID 67 (E): C 175.770 175.770 175.727 0.043 RESID 67 (E): CA 56.364 56.364 57.245 -0.881 RESID 67 (E): CB 29.103 29.103 28.795 0.308 RESID 67 (E): H 8.969 8.969 8.225 0.744 RESID 68 (F): N 121.127 121.127 117.356 3.771 RESID 68 (F): HA 4.272 4.272 4.747 -0.475 RESID 68 (F): C 173.621 173.621 174.098 -0.477 RESID 68 (F): CA 59.096 59.096 55.222 3.873 RESID 68 (F): CB 40.772 40.772 38.119 2.653 RESID 68 (F): H 7.752 7.752 7.233 0.519 RESID 69 (D): N 125.720 125.720 117.055 8.665 RESID 69 (D): HA 4.603 4.603 4.703 -0.100 RESID 69 (D): C 173.387 173.387 174.343 -0.956 RESID 69 (D): CA 54.881 54.881 53.788 1.093 RESID 69 (D): CB 41.806 41.806 42.829 -1.023 RESID 69 (D): H 7.767 7.767 7.414 0.353 RESID 70 (K): N 115.004 115.004 119.997 -4.993 RESID 70 (K): HA 4.449 4.449 4.697 -0.248 RESID 70 (K): C 175.841 175.841 174.888 0.953 RESID 70 (K): CA 55.486 55.486 54.642 0.845 RESID 70 (K): CB 34.781 34.781 34.975 -0.194 RESID 70 (K): H 7.305 7.305 8.189 -0.884 RESID 71 (I): N 122.809 122.809 119.241 3.568 RESID 71 (I): HA 4.709 4.709 4.402 0.307 RESID 71 (I): C 175.120 175.120 174.696 0.424 RESID 71 (I): CA 59.252 59.252 60.251 -0.999 RESID 71 (I): CB 39.302 39.302 40.316 -1.014 RESID 71 (I): H 9.522 9.522 8.225 1.297 RESID 72 (S): N 121.741 121.741 120.012 1.729 RESID 72 (S): HA 4.920 4.920 4.994 -0.074 RESID 72 (S): C 172.157 172.157 172.678 -0.521 RESID 72 (S): CA 57.730 57.730 56.694 1.036 RESID 72 (S): CB 65.634 65.634 65.235 0.399 RESID 72 (S): H 8.760 8.760 8.370 0.390 RESID 73 (Y): N 118.245 118.245 117.425 0.820 RESID 73 (Y): HA 5.721 5.721 5.330 0.391 RESID 73 (Y): C 173.231 173.231 173.714 -0.483 RESID 73 (Y): CA 56.230 56.230 56.824 -0.594 RESID 73 (Y): CB 42.383 42.383 41.086 1.298 RESID 73 (Y): H 8.275 8.275 8.154 0.121 RESID 74 (D): N 120.379 120.379 120.912 -0.533 RESID 74 (D): HA 5.055 5.055 4.861 0.194 RESID 74 (D): C 174.827 174.827 174.165 0.662 RESID 74 (D): CA 53.601 53.601 53.851 -0.250 RESID 74 (D): CB 45.640 45.640 45.107 0.533 RESID 74 (D): H 9.332 9.332 8.436 0.896 RESID 75 (I): HA 4.584 4.584 4.485 0.099 RESID 75 (I): C 177.411 177.411 174.629 2.782 RESID 75 (I): CA 59.209 59.209 60.939 -1.730 RESID 75 (I): CB 40.768 40.768 39.084 1.684 RESID 75 (I): H 7.501 7.501 8.554 -1.053 RESID 76 (S): N 117.836 117.836 124.222 -6.386 RESID 76 (S): HA 5.450 5.450 4.838 0.612 RESID 76 (S): C 173.767 173.767 174.641 -0.874 RESID 76 (S): CA 57.758 57.758 57.194 0.564 RESID 76 (S): CB 64.462 64.462 63.450 1.012 RESID 76 (S): H 9.050 9.050 8.523 0.527 RESID 77 (T): N 117.435 117.435 119.138 -1.703 RESID 77 (T): HA 4.959 4.959 4.187 0.772 RESID 77 (T): C 172.636 172.636 173.800 -1.164 RESID 77 (T): CA 58.870 58.870 65.886 -7.016 RESID 77 (T): CB 69.935 69.935 66.857 3.078 RESID 77 (T): H 8.601 8.601 8.268 0.333 RESID 78 (P): C 179.328 179.328 177.056 2.272 RESID 78 (P): CA 63.483 63.483 64.998 -1.515 RESID 78 (P): CB 32.162 32.162 31.215 0.947 RESID 79 (I): N 120.707 120.707 116.005 4.702 RESID 79 (I): HA 4.621 4.621 4.158 0.463 RESID 79 (I): C 177.212 177.212 176.328 0.884 RESID 79 (I): CA 65.921 65.921 61.867 4.054 RESID 79 (I): CB 37.468 37.468 37.691 -0.223 RESID 79 (I): H 8.227 8.227 7.763 0.464 RESID 80 (N): N 118.168 118.168 115.518 2.650 RESID 80 (N): HA 4.430 4.430 4.812 -0.382 RESID 80 (N): C 178.172 178.172 173.949 4.223 RESID 80 (N): CA 56.763 56.763 53.907 2.856 RESID 80 (N): CB 38.087 38.087 40.092 -2.005 RESID 80 (N): H 8.466 8.466 8.284 0.182 RESID 81 (F): N 129.059 129.059 118.207 10.852 RESID 81 (F): C 174.016 174.016 173.473 0.543 RESID 81 (F): CA 54.819 54.819 57.449 -2.630 RESID 81 (F): CB 39.773 39.773 43.129 -3.356 RESID 81 (F): H 9.152 9.152 8.083 1.069 RESID 82 (L): N 124.640 124.640 122.595 2.045 RESID 82 (L): HA 4.993 4.993 4.687 0.306 RESID 82 (L): C 173.695 173.695 174.870 -1.175 RESID 82 (L): CA 53.750 53.750 54.479 -0.729 RESID 82 (L): CB 44.936 44.936 43.726 1.210 RESID 82 (L): H 9.147 9.147 8.398 0.749 RESID 83 (C): N 126.066 126.066 124.172 1.894 RESID 83 (C): HA 5.238 5.238 5.343 -0.105 RESID 83 (C): C 173.733 173.733 173.429 0.304 RESID 83 (C): CA 56.361 56.361 55.101 1.260 RESID 83 (C): CB 28.374 28.374 29.863 -1.489 RESID 83 (C): H 9.065 9.065 8.383 0.682 RESID 84 (I): N 126.110 126.110 122.778 3.332 RESID 84 (I): HA 4.359 4.359 4.406 -0.047 RESID 84 (I): C 174.745 174.745 173.442 1.303 RESID 84 (I): CA 60.519 60.519 60.631 -0.112 RESID 84 (I): CB 40.358 40.358 41.100 -0.742 RESID 84 (I): H 9.426 9.426 8.466 0.960 RESID 85 (F): N 126.315 126.315 126.017 0.298 RESID 85 (F): HA 5.019 5.019 4.958 0.061 RESID 85 (F): C 175.358 175.358 174.761 0.597 RESID 85 (F): CA 57.731 57.731 56.887 0.844 RESID 85 (F): CB 38.742 38.742 41.737 -2.995 RESID 85 (F): H 8.337 8.337 8.145 0.192 RESID 86 (I): N 126.561 126.561 125.710 0.851 RESID 86 (I): HA 4.903 4.903 4.871 0.032 RESID 86 (I): C 173.967 173.967 173.388 0.579 RESID 86 (I): CA 55.386 55.386 56.998 -1.613 RESID 86 (I): CB 38.811 38.811 40.850 -2.039 RESID 86 (I): H 9.161 9.161 9.208 -0.047 RESID 87 (P): HA 5.022 5.022 4.766 0.256 RESID 87 (P): C 177.938 177.938 175.480 2.458 RESID 87 (P): CA 62.508 62.508 62.570 -0.062 RESID 87 (P): CB 32.534 32.534 31.471 1.063 RESID 88 (T): N 113.282 113.282 119.500 -6.218 RESID 88 (T): HA 4.486 4.486 4.694 -0.208 RESID 88 (T): C 176.082 176.082 175.223 0.859 RESID 88 (T): CA 60.306 60.306 59.269 1.037 RESID 88 (T): CB 66.727 66.727 70.381 -3.654 RESID 88 (T): H 8.003 8.003 8.262 -0.259 RESID 89 (L): N 122.317 122.317 130.896 -8.579 RESID 89 (L): HA 4.009 4.009 4.138 -0.129 RESID 89 (L): C 175.776 175.776 176.651 -0.875 RESID 89 (L): CA 53.969 53.969 56.976 -3.007 RESID 89 (L): CB 41.996 41.996 42.695 -0.699 RESID 89 (L): H 7.822 7.822 9.116 -1.294 RESID 90 (F): N 114.801 114.801 117.058 -2.257 RESID 90 (F): HA 5.560 5.560 4.107 1.453 RESID 90 (F): C 175.869 175.869 174.342 1.527 RESID 90 (F): CA 55.096 55.096 59.153 -4.057 RESID 90 (F): CB 40.107 40.107 38.619 1.488 RESID 90 (F): H 7.110 7.110 7.671 -0.561 RESID 91 (D): N 127.244 127.244 124.920 2.324 RESID 91 (D): HA 4.557 4.557 4.565 -0.008 RESID 91 (D): C 175.684 175.684 174.714 0.970 RESID 91 (D): CA 52.969 52.969 55.259 -2.290 RESID 91 (D): CB 42.216 42.216 42.353 -0.137 RESID 91 (D): H 9.852 9.852 8.476 1.376 RESID 92 (M): N 113.730 113.730 121.763 -8.033 RESID 92 (M): HA 4.278 4.278 4.345 -0.067 RESID 92 (M): C 177.571 177.571 174.404 3.167 RESID 92 (M): CA 58.815 58.815 54.506 4.309 RESID 92 (M): CB 32.010 32.010 32.668 -0.658 RESID 92 (M): H 8.574 8.574 7.749 0.825 RESID 93 (N): N 115.175 115.175 118.058 -2.883 RESID 93 (N): HA 4.749 4.749 4.069 0.680 RESID 93 (N): C 176.300 176.300 174.505 1.795 RESID 93 (N): CA 55.193 55.193 52.950 2.243 RESID 93 (N): CB 39.426 39.426 38.464 0.962 RESID 93 (N): H 8.576 8.576 7.488 1.088 RESID 94 (N): N 119.005 119.005 118.494 0.511 RESID 94 (N): HA 5.191 5.191 4.405 0.786 RESID 94 (N): C 177.230 177.230 174.413 2.817 RESID 94 (N): CA 52.631 52.631 53.836 -1.205 RESID 94 (N): CB 38.093 38.093 37.218 0.875 RESID 94 (N): H 8.049 8.049 8.074 -0.025 RESID 95 (M): N 117.771 117.771 116.436 1.335 RESID 95 (M): HA 4.048 4.048 4.183 -0.135 RESID 95 (M): C 178.005 178.005 175.162 2.843 RESID 95 (M): CA 58.275 58.275 55.969 2.306 RESID 95 (M): CB 32.327 32.327 33.027 -0.700 RESID 95 (M): H 7.489 7.489 8.258 -0.769 RESID 96 (D): N 115.629 115.629 121.105 -5.476 RESID 96 (D): HA 4.603 4.603 4.639 -0.036 RESID 96 (D): C 175.593 175.593 176.765 -1.172 RESID 96 (D): CA 54.940 54.940 55.308 -0.368 RESID 96 (D): CB 39.445 39.445 41.474 -2.029 RESID 96 (D): H 7.777 7.777 8.452 -0.675 RESID 97 (L): N 116.343 116.343 122.655 -6.312 RESID 97 (L): HA 4.617 4.617 4.697 -0.080 RESID 97 (L): C 174.835 174.835 177.082 -2.247 RESID 97 (L): CA 54.433 54.433 53.747 0.686 RESID 97 (L): CB 39.082 39.082 40.058 -0.976 RESID 97 (L): H 8.027 8.027 8.813 -0.786 RESID 98 (L): N 118.769 118.769 123.549 -4.780 RESID 98 (L): HA 3.364 3.364 4.165 -0.801 RESID 98 (L): C 177.586 177.586 178.266 -0.680 RESID 98 (L): CA 57.219 57.219 56.400 0.820 RESID 98 (L): CB 39.100 39.100 41.553 -2.453 RESID 98 (L): H 7.798 7.798 8.216 -0.418 RESID 99 (K): N 117.567 117.567 119.082 -1.515 RESID 99 (K): HA 3.416 3.416 3.888 -0.472 RESID 99 (K): C 177.639 177.639 178.673 -1.034 RESID 99 (K): CA 60.833 60.833 59.299 1.534 RESID 99 (K): CB 32.044 32.044 31.739 0.305 RESID 99 (K): H 7.603 7.603 8.178 -0.575 RESID 100 (Q): N 114.564 114.564 118.726 -4.162 RESID 100 (Q): HA 3.812 3.812 4.139 -0.327 RESID 100 (Q): C 178.165 178.165 177.766 0.399 RESID 100 (Q): CA 58.784 58.784 58.944 -0.160 RESID 100 (Q): CB 27.483 27.483 28.706 -1.223 RESID 100 (Q): H 7.625 7.625 7.519 0.106 RESID 101 (A): N 121.499 121.499 121.898 -0.399 RESID 101 (A): HA 3.288 3.288 4.076 -0.788 RESID 101 (A): C 178.865 178.865 179.896 -1.031 RESID 101 (A): CA 54.964 54.964 55.049 -0.085 RESID 101 (A): CB 17.861 17.861 18.228 -0.367 RESID 101 (A): H 7.355 7.355 8.267 -0.912 RESID 102 (L): N 115.061 115.061 115.671 -0.610 RESID 102 (L): HA 4.766 4.766 4.185 0.581 RESID 102 (L): C 179.324 179.324 178.614 0.710 RESID 102 (L): CA 57.496 57.496 57.930 -0.434 RESID 102 (L): CB 41.728 41.728 41.369 0.359 RESID 102 (L): H 7.941 7.941 7.796 0.145 RESID 103 (L): N 115.920 115.920 118.001 -2.081 RESID 103 (L): HA 4.837 4.837 4.303 0.534 RESID 103 (L): C 178.500 178.500 178.631 -0.131 RESID 103 (L): CA 54.889 54.889 57.620 -2.731 RESID 103 (L): CB 43.766 43.766 41.288 2.478 RESID 103 (L): H 8.266 8.266 7.639 0.627 RESID 105 (L): HA 4.635 4.635 4.089 0.546 RESID 105 (L): C 175.743 175.743 178.557 -2.814 RESID 105 (L): CA 58.097 58.097 58.115 -0.018 RESID 105 (L): CB 38.778 38.778 40.925 -2.147 RESID 106 (H): N 122.167 122.167 119.109 3.058 RESID 106 (H): HA 4.266 4.266 4.295 -0.029 RESID 106 (H): CA 57.114 57.114 60.054 -2.940 RESID 106 (H): CB 30.125 30.125 29.766 0.359 RESID 106 (H): H 8.252 8.252 8.244 0.008 RESID 107 (N): C 179.694 179.694 177.585 2.109 RESID 107 (N): CA 58.331 58.331 56.477 1.854 RESID 107 (N): CB 41.997 41.997 38.301 3.696 RESID 108 (D): N 122.462 122.462 120.052 2.410 RESID 108 (D): C 179.328 179.328 177.928 1.400 RESID 108 (D): CA 57.689 57.689 57.239 0.450 RESID 108 (D): CB 42.040 42.040 40.805 1.235 RESID 108 (D): H 8.174 8.174 7.885 0.289 RESID 109 (L): N 115.664 115.664 118.770 -3.106 RESID 109 (L): HA 4.852 4.852 4.029 0.823 RESID 109 (L): C 178.510 178.510 178.109 0.401 RESID 109 (L): CA 55.154 55.154 56.905 -1.751 RESID 109 (L): CB 44.148 44.148 42.049 2.099 RESID 109 (L): H 8.380 8.380 7.726 0.654 RESID 110 (H): N 118.905 118.905 116.505 2.400 RESID 110 (H): HA 3.910 3.910 4.198 -0.288 RESID 110 (H): C 176.152 176.152 176.968 -0.816 RESID 110 (H): CA 61.012 61.012 58.083 2.929 RESID 110 (H): CB 28.112 28.112 29.998 -1.886 RESID 110 (H): H 8.518 8.518 8.191 0.327 RESID 111 (E): N 117.923 117.923 117.603 0.320 RESID 111 (E): HA 3.731 3.731 4.171 -0.440 RESID 111 (E): C 176.596 176.596 176.844 -0.248 RESID 111 (E): CA 58.394 58.394 58.563 -0.169 RESID 111 (E): CB 29.044 29.044 30.950 -1.906 RESID 111 (E): H 8.018 8.018 7.818 0.200 RESID 112 (Y): N 114.607 114.607 114.460 0.147 RESID 112 (Y): HA 4.437 4.437 4.410 0.027 RESID 112 (Y): C 174.448 174.448 174.807 -0.359 RESID 112 (Y): CA 57.772 57.772 59.347 -1.575 RESID 112 (Y): CB 39.987 39.987 40.624 -0.637 RESID 112 (Y): H 7.905 7.905 7.621 0.284 RESID 113 (V): N 118.003 118.003 121.988 -3.985 RESID 113 (V): HA 4.106 4.106 3.614 0.492 RESID 113 (V): C 175.134 175.134 173.844 1.290 RESID 113 (V): CA 62.687 62.687 62.764 -0.077 RESID 113 (V): CB 34.228 34.228 31.043 3.185 RESID 113 (V): H 6.976 6.976 8.545 -1.569 N HA C CA CB H RESID 28 (K): -8.942 0.652 -0.198 -0.487 1.729 -0.905 RESID 29 (Q): -1.514 0.122 0.578 0.612 -0.234 0.858 RESID 30 (E): 1.135 -0.483 -1.066 1.593 -0.109 0.829 RESID 31 (L): 6.571 -0.280 -4.296 -0.384 -2.471 0.926 RESID 32 (I): -1.012 1.334 0.005 -0.783 -0.276 0.405 RESID 33 (L): ----- -0.809 4.973 4.643 -3.771 ----- RESID 34 (V): 4.836 -0.653 4.072 4.474 4.441 -0.458 RESID 35 (L): -6.374 -0.298 0.140 3.463 -1.559 -0.854 RESID 36 (K): -4.844 ----- 3.997 1.169 -1.980 -1.048 RESID 37 (G): -0.401 ----- 1.747 2.343 ----- 0.716 RESID 38 (E): -3.590 -0.361 1.031 1.032 -2.674 0.296 RESID 39 (L): -2.406 -0.540 -0.807 -0.062 -0.592 -0.953 RESID 40 (D): 1.506 -0.028 2.621 -2.029 -1.349 0.242 RESID 41 (L): 5.875 -0.825 -0.270 2.259 -3.889 1.446 RESID 42 (H): -5.718 0.111 1.770 -0.238 0.286 -0.242 RESID 43 (S): -3.677 -0.073 -0.656 0.468 2.048 -0.924 RESID 44 (K): -3.169 ----- 0.451 0.209 -2.132 0.712 RESID 45 (N): -0.191 0.125 0.654 0.982 1.138 0.243 RESID 46 (M): -0.024 0.458 0.889 -2.664 -2.393 -0.521 RESID 47 (K): 1.919 -0.066 0.586 1.204 -0.195 0.930 RESID 48 (N): -0.884 -0.596 0.392 0.453 -0.340 -0.069 RESID 49 (V): 0.887 0.061 -0.928 -0.201 0.549 0.479 RESID 50 (I): 1.437 0.674 2.400 -6.980 2.257 0.303 RESID 51 (N): -0.645 -0.427 0.985 -0.119 -0.160 0.169 RESID 52 (N): -0.740 -0.058 -0.675 0.134 -0.122 0.420 RESID 53 (A): -0.168 0.430 1.080 -0.251 -0.348 -1.084 RESID 54 (K): 0.991 -0.299 -0.540 1.056 -0.339 0.858 RESID 55 (K): -0.748 -0.093 0.653 0.856 -0.361 0.308 RESID 56 (N): 1.162 -0.009 1.192 0.016 -1.046 -0.143 RESID 57 (L): 0.934 0.422 -0.552 -0.129 1.445 0.334 RESID 58 (E): 1.345 0.015 -1.745 1.368 1.067 0.669 RESID 59 (K): -0.826 0.510 -0.501 0.870 0.763 0.944 RESID 60 (Y): 1.610 0.134 1.098 1.465 -0.034 0.016 RESID 61 (F): -0.575 0.166 0.900 1.332 -1.168 0.445 RESID 62 (K): -1.213 0.122 1.212 0.484 0.391 0.443 RESID 63 (E): -0.946 -0.338 0.290 0.356 -0.918 -0.152 RESID 64 (H): -3.237 -0.263 -0.469 3.093 0.257 -1.102 RESID 65 (F): 0.350 1.491 1.180 -1.681 2.640 0.704 RESID 66 (K): 2.865 -0.049 2.450 2.422 -0.554 0.766 RESID 67 (E): -3.260 0.528 0.043 -0.881 0.308 0.744 RESID 68 (F): 3.771 -0.475 -0.477 3.873 2.653 0.519 RESID 69 (D): 8.665 -0.100 -0.956 1.093 -1.023 0.353 RESID 70 (K): -4.993 -0.248 0.953 0.845 -0.194 -0.884 RESID 71 (I): 3.568 0.307 0.424 -0.999 -1.014 1.297 RESID 72 (S): 1.729 -0.074 -0.521 1.036 0.399 0.390 RESID 73 (Y): 0.820 0.391 -0.483 -0.594 1.298 0.121 RESID 74 (D): -0.533 0.194 0.662 -0.250 0.533 0.896 RESID 75 (I): ----- 0.099 2.782 -1.730 1.684 -1.053 RESID 76 (S): -6.386 0.612 -0.874 0.564 1.012 0.527 RESID 77 (T): -1.703 0.772 -1.164 -7.016 3.078 0.333 RESID 78 (P): ----- ----- 2.272 -1.515 0.947 ----- RESID 79 (I): 4.702 0.463 0.884 4.054 -0.223 0.464 RESID 80 (N): 2.650 -0.382 4.223 2.856 -2.005 0.182 RESID 81 (F): 10.852 ----- 0.543 -2.630 -3.356 1.069 RESID 82 (L): 2.045 0.306 -1.175 -0.729 1.210 0.749 RESID 83 (C): 1.894 -0.105 0.304 1.260 -1.489 0.682 RESID 84 (I): 3.332 -0.047 1.303 -0.112 -0.742 0.960 RESID 85 (F): 0.298 0.061 0.597 0.844 -2.995 0.192 RESID 86 (I): 0.851 0.032 0.579 -1.613 -2.039 -0.047 RESID 87 (P): ----- 0.256 2.458 -0.062 1.063 ----- RESID 88 (T): -6.218 -0.208 0.859 1.037 -3.654 -0.259 RESID 89 (L): -8.579 -0.129 -0.875 -3.007 -0.699 -1.294 RESID 90 (F): -2.257 1.453 1.527 -4.057 1.488 -0.561 RESID 91 (D): 2.324 -0.008 0.970 -2.290 -0.137 1.376 RESID 92 (M): -8.033 -0.067 3.167 4.309 -0.658 0.825 RESID 93 (N): -2.883 0.680 1.795 2.243 0.962 1.088 RESID 94 (N): 0.511 0.786 2.817 -1.205 0.875 -0.025 RESID 95 (M): 1.335 -0.135 2.843 2.306 -0.700 -0.769 RESID 96 (D): -5.476 -0.036 -1.172 -0.368 -2.029 -0.675 RESID 97 (L): -6.312 -0.080 -2.247 0.686 -0.976 -0.786 RESID 98 (L): -4.780 -0.801 -0.680 0.820 -2.453 -0.418 RESID 99 (K): -1.515 -0.472 -1.034 1.534 0.305 -0.575 RESID 100 (Q): -4.162 -0.327 0.399 -0.160 -1.223 0.106 RESID 101 (A): -0.399 -0.788 -1.031 -0.085 -0.367 -0.912 RESID 102 (L): -0.610 0.581 0.710 -0.434 0.359 0.145 RESID 103 (L): -2.081 0.534 -0.131 -2.731 2.478 0.627 RESID 105 (L): ----- 0.546 -2.814 -0.018 -2.147 ----- RESID 106 (H): 3.058 -0.029 ----- -2.940 0.359 0.008 RESID 107 (N): ----- ----- 2.109 1.854 3.696 ----- RESID 108 (D): 2.410 ----- 1.400 0.450 1.235 0.289 RESID 109 (L): -3.106 0.823 0.401 -1.751 2.099 0.654 RESID 110 (H): 2.400 -0.288 -0.816 2.929 -1.886 0.327 RESID 111 (E): 0.320 -0.440 -0.248 -0.169 -1.906 0.200 RESID 112 (Y): 0.147 0.027 -0.359 -1.575 -0.637 0.284 RESID 113 (V): -3.985 0.492 1.290 -0.077 3.185 -1.569 DATA CS_STAT_INFO N RMS: 3.696 ppm Count: 79 Average Difference: 0.481 +/- 3.688 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 79 Average Difference: -0.057 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 1.668 ppm Count: 85 Average Difference: -0.574 +/- 1.576 ppm DATA CS_STAT_INFO CA RMS: 2.102 ppm Count: 86 Average Difference: -0.240 +/- 2.100 ppm DATA CS_STAT_INFO CB RMS: 1.716 ppm Count: 85 Average Difference: 0.166 +/- 1.718 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 80 Average Difference: -0.145 +/- 0.696 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.504 -0.165 RESID 27 (S): C 175.743 175.743 172.374 3.369 RESID 27 (S): CA 60.497 60.497 58.210 2.287 RESID 27 (S): CB 63.659 63.659 63.098 0.561 RESID 28 (K): N 118.099 118.099 126.020 -7.921 RESID 28 (K): HA 5.218 5.218 4.388 0.830 RESID 28 (K): C 175.699 175.699 175.851 -0.152 RESID 28 (K): CA 55.545 55.545 56.521 -0.976 RESID 28 (K): CB 35.913 35.913 32.929 2.984 RESID 28 (K): H 7.785 7.785 8.389 -0.604 RESID 29 (Q): N 122.481 122.481 126.749 -4.268 RESID 29 (Q): HA 4.738 4.738 4.541 0.197 RESID 29 (Q): C 174.277 174.277 173.780 0.497 RESID 29 (Q): CA 55.525 55.525 54.638 0.887 RESID 29 (Q): CB 32.870 32.870 32.559 0.311 RESID 29 (Q): H 9.283 9.283 8.336 0.947 RESID 30 (E): N 122.881 122.881 122.469 0.412 RESID 30 (E): HA 4.276 4.276 4.668 -0.392 RESID 30 (E): C 173.313 173.313 174.562 -1.249 RESID 30 (E): CA 55.954 55.954 54.598 1.356 RESID 30 (E): CB 31.054 31.054 31.881 -0.827 RESID 30 (E): H 9.188 9.188 8.464 0.724 RESID 31 (L): N 130.328 130.328 124.617 5.711 RESID 31 (L): HA 4.293 4.293 4.560 -0.267 RESID 31 (L): C 171.909 171.909 175.892 -3.983 RESID 31 (L): CA 53.281 53.281 53.908 -0.627 RESID 31 (L): CB 42.450 42.450 44.274 -1.824 RESID 31 (L): H 9.016 9.016 8.060 0.956 RESID 32 (I): N 120.632 120.632 121.683 -1.051 RESID 32 (I): HA 5.528 5.528 4.294 1.234 RESID 32 (I): C 175.735 175.735 175.630 0.105 RESID 32 (I): CA 59.224 59.224 58.924 0.300 RESID 32 (I): CB 36.625 36.625 37.248 -0.623 RESID 32 (I): H 8.738 8.738 8.352 0.386 RESID 33 (L): HA 3.997 3.997 4.640 -0.643 RESID 33 (L): C 180.030 180.030 174.830 5.200 RESID 33 (L): CA 58.333 58.333 53.828 4.505 RESID 33 (L): CB 41.433 41.433 45.870 -4.437 RESID 34 (V): N 124.025 124.025 119.690 4.335 RESID 34 (V): HA 3.617 3.617 4.433 -0.816 RESID 34 (V): C 178.222 178.222 174.403 3.819 RESID 34 (V): CA 66.122 66.122 61.715 4.407 RESID 34 (V): CB 37.942 37.942 34.093 3.849 RESID 34 (V): H 7.751 7.751 8.543 -0.792 RESID 35 (L): N 120.009 120.009 128.380 -8.371 RESID 35 (L): HA 4.276 4.276 4.603 -0.327 RESID 35 (L): C 175.855 175.855 175.563 0.292 RESID 35 (L): CA 57.375 57.375 53.920 3.455 RESID 35 (L): CB 43.089 43.089 40.737 2.352 RESID 35 (L): H 7.532 7.532 8.443 -0.911 RESID 36 (K): N 115.805 115.805 123.964 -8.159 RESID 36 (K): C 178.903 178.903 176.850 2.053 RESID 36 (K): CA 58.347 58.347 55.469 2.878 RESID 36 (K): CB 32.903 32.903 35.142 -2.239 RESID 36 (K): H 7.501 7.501 8.168 -0.667 RESID 37 (G): N 110.626 110.626 109.998 0.628 RESID 37 (G): C 174.865 174.865 173.947 0.918 RESID 37 (G): CA 47.466 47.466 45.064 2.402 RESID 37 (G): H 8.811 8.811 8.208 0.603 RESID 38 (E): N 116.098 116.098 121.869 -5.771 RESID 38 (E): HA 4.302 4.302 4.475 -0.173 RESID 38 (E): C 176.681 176.681 175.533 1.148 RESID 38 (E): CA 57.184 57.184 55.255 1.929 RESID 38 (E): CB 28.829 28.829 30.516 -1.687 RESID 38 (E): H 8.763 8.763 8.253 0.510 RESID 39 (L): N 119.439 119.439 126.639 -7.200 RESID 39 (L): HA 4.266 4.266 4.239 0.027 RESID 39 (L): C 176.016 176.016 176.293 -0.277 RESID 39 (L): CA 54.725 54.725 55.804 -1.079 RESID 39 (L): CB 43.602 43.602 42.136 1.466 RESID 39 (L): H 7.167 7.167 8.531 -1.364 RESID 40 (D): N 120.105 120.105 125.129 -5.024 RESID 40 (D): HA 4.728 4.728 4.890 -0.162 RESID 40 (D): C 178.198 178.198 175.273 2.925 RESID 40 (D): CA 52.190 52.190 53.629 -1.439 RESID 40 (D): CB 40.557 40.557 43.502 -2.945 RESID 40 (D): H 8.596 8.596 8.367 0.229 RESID 41 (L): N 125.023 125.023 120.578 4.445 RESID 41 (L): HA 3.753 3.753 4.517 -0.764 RESID 41 (L): C 175.113 175.113 177.356 -2.243 RESID 41 (L): CA 56.667 56.667 55.113 1.554 RESID 41 (L): CB 39.849 39.849 42.458 -2.609 RESID 41 (L): H 9.029 9.029 8.168 0.861 RESID 42 (H): N 113.184 113.184 117.544 -4.360 RESID 42 (H): HA 4.524 4.524 4.431 0.093 RESID 42 (H): C 175.855 175.855 175.658 0.197 RESID 42 (H): CA 55.916 55.916 57.115 -1.199 RESID 42 (H): CB 30.137 30.137 30.481 -0.344 RESID 42 (H): H 8.065 8.065 8.318 -0.253 RESID 43 (S): N 116.013 116.013 113.578 2.435 RESID 43 (S): HA 4.524 4.524 4.353 0.171 RESID 43 (S): C 174.426 174.426 174.815 -0.389 RESID 43 (S): CA 58.206 58.206 57.965 0.241 RESID 43 (S): CB 65.517 65.517 63.832 1.685 RESID 43 (S): H 7.511 7.511 8.391 -0.880 RESID 44 (K): N 123.332 123.332 125.163 -1.831 RESID 44 (K): C 177.791 177.791 177.423 0.368 RESID 44 (K): CA 59.456 59.456 57.335 2.121 RESID 44 (K): CB 30.172 30.172 32.347 -2.175 RESID 44 (K): H 8.846 8.846 8.730 0.116 RESID 45 (N): N 118.501 118.501 119.158 -0.657 RESID 45 (N): HA 4.470 4.470 4.435 0.035 RESID 45 (N): C 177.817 177.817 177.092 0.725 RESID 45 (N): CA 56.928 56.928 56.485 0.443 RESID 45 (N): CB 38.404 38.404 38.436 -0.032 RESID 45 (N): H 8.545 8.545 8.099 0.446 RESID 46 (M): N 116.171 116.171 117.036 -0.865 RESID 46 (M): HA 4.471 4.471 4.406 0.065 RESID 46 (M): C 178.964 178.964 178.118 0.846 RESID 46 (M): CA 55.467 55.467 59.481 -4.014 RESID 46 (M): CB 29.707 29.707 32.054 -2.347 RESID 46 (M): H 7.379 7.379 7.704 -0.325 RESID 47 (K): N 121.054 121.054 119.310 1.744 RESID 47 (K): HA 3.884 3.884 4.030 -0.146 RESID 47 (K): C 179.310 179.310 178.711 0.599 RESID 47 (K): CA 60.339 60.339 59.254 1.085 RESID 47 (K): CB 31.750 31.750 32.052 -0.302 RESID 47 (K): H 8.450 8.450 8.308 0.142 RESID 48 (N): N 117.137 117.137 118.591 -1.454 RESID 48 (N): HA 3.881 3.881 4.522 -0.641 RESID 48 (N): C 177.733 177.733 177.505 0.228 RESID 48 (N): CA 56.540 56.540 56.009 0.531 RESID 48 (N): CB 38.333 38.333 38.277 0.056 RESID 48 (N): H 7.896 7.896 7.907 -0.011 RESID 49 (V): N 121.225 121.225 120.669 0.556 RESID 49 (V): HA 3.679 3.679 3.551 0.128 RESID 49 (V): C 176.675 176.675 177.163 -0.488 RESID 49 (V): CA 66.434 66.434 66.994 -0.560 RESID 49 (V): CB 32.069 32.069 31.393 0.676 RESID 49 (V): H 7.869 7.869 7.732 0.137 RESID 50 (I): N 120.523 120.523 118.786 1.737 RESID 50 (I): HA 4.250 4.250 3.367 0.883 RESID 50 (I): C 179.831 179.831 177.406 2.425 RESID 50 (I): CA 57.940 57.940 64.660 -6.720 RESID 50 (I): CB 40.112 40.112 37.717 2.395 RESID 50 (I): H 8.093 8.093 7.429 0.664 RESID 51 (N): N 117.280 117.280 118.162 -0.882 RESID 51 (N): HA 4.019 4.019 4.470 -0.451 RESID 51 (N): C 178.496 178.496 177.530 0.966 RESID 51 (N): CA 56.612 56.612 55.943 0.669 RESID 51 (N): CB 38.355 38.355 38.140 0.215 RESID 51 (N): H 7.953 7.953 7.687 0.266 RESID 52 (N): N 118.893 118.893 119.372 -0.479 RESID 52 (N): HA 4.415 4.415 4.431 -0.016 RESID 52 (N): C 176.434 176.434 177.159 -0.725 RESID 52 (N): CA 56.770 56.770 56.948 -0.178 RESID 52 (N): CB 38.353 38.353 38.661 -0.308 RESID 52 (N): H 8.347 8.347 8.305 0.042 RESID 53 (A): N 122.291 122.291 122.208 0.083 RESID 53 (A): HA 4.514 4.514 4.082 0.432 RESID 53 (A): C 180.689 180.689 179.372 1.317 RESID 53 (A): CA 54.901 54.901 55.153 -0.252 RESID 53 (A): CB 17.901 17.901 18.173 -0.272 RESID 53 (A): H 7.706 7.706 8.769 -1.063 RESID 54 (K): N 119.091 119.091 118.655 0.436 RESID 54 (K): HA 3.837 3.837 4.166 -0.329 RESID 54 (K): C 178.066 178.066 178.641 -0.575 RESID 54 (K): CA 60.306 60.306 59.103 1.203 RESID 54 (K): CB 32.088 32.088 32.372 -0.284 RESID 54 (K): H 8.375 8.375 7.482 0.893 RESID 55 (K): N 119.370 119.370 118.758 0.612 RESID 55 (K): HA 3.873 3.873 3.958 -0.085 RESID 55 (K): C 179.819 179.819 179.031 0.788 RESID 55 (K): CA 60.286 60.286 59.937 0.349 RESID 55 (K): CB 31.990 31.990 32.261 -0.271 RESID 55 (K): H 8.259 8.259 8.100 0.159 RESID 56 (N): N 119.303 119.303 118.331 0.972 RESID 56 (N): HA 4.409 4.409 4.415 -0.006 RESID 56 (N): C 178.899 178.899 177.569 1.330 RESID 56 (N): CA 55.740 55.740 55.749 -0.009 RESID 56 (N): CB 37.103 37.103 38.317 -1.214 RESID 56 (N): H 8.235 8.235 8.261 -0.026 RESID 57 (L): N 123.252 123.252 121.907 1.345 RESID 57 (L): HA 4.682 4.682 4.146 0.536 RESID 57 (L): C 178.541 178.541 179.206 -0.665 RESID 57 (L): CA 58.199 58.199 58.704 -0.505 RESID 57 (L): CB 42.626 42.626 42.040 0.586 RESID 57 (L): H 8.210 8.210 7.879 0.331 RESID 58 (E): N 118.795 118.795 116.763 2.032 RESID 58 (E): HA 4.003 4.003 2.207 1.796 RESID 58 (E): C 177.333 177.333 178.604 -1.271 RESID 58 (E): CA 61.145 61.145 58.940 2.205 RESID 58 (E): CB 30.312 30.312 28.872 1.440 RESID 58 (E): H 8.846 8.846 7.972 0.874 RESID 59 (K): N 118.325 118.325 118.647 -0.322 RESID 59 (K): HA 4.475 4.475 3.832 0.643 RESID 59 (K): C 178.428 178.428 178.153 0.275 RESID 59 (K): CA 60.145 60.145 58.513 1.632 RESID 59 (K): CB 32.688 32.688 31.873 0.814 RESID 59 (K): H 8.373 8.373 7.713 0.660 RESID 60 (Y): N 119.345 119.345 116.603 2.742 RESID 60 (Y): HA 4.327 4.327 4.236 0.091 RESID 60 (Y): C 178.899 178.899 177.983 0.916 RESID 60 (Y): CA 62.394 62.394 60.844 1.550 RESID 60 (Y): CB 38.294 38.294 38.951 -0.657 RESID 60 (Y): H 7.532 7.532 7.476 0.056 RESID 61 (F): N 118.931 118.931 115.534 3.397 RESID 61 (F): HA 4.328 4.328 4.820 -0.492 RESID 61 (F): C 178.450 178.450 176.978 1.472 RESID 61 (F): CA 62.394 62.394 58.418 3.976 RESID 61 (F): CB 37.923 37.923 38.827 -0.903 RESID 61 (F): H 8.607 8.607 7.709 0.898 RESID 62 (K): N 118.337 118.337 120.230 -1.893 RESID 62 (K): HA 4.302 4.302 4.123 0.179 RESID 62 (K): C 178.333 178.333 178.068 0.265 RESID 62 (K): CA 59.311 59.311 58.893 0.418 RESID 62 (K): CB 32.849 32.849 32.434 0.415 RESID 62 (K): H 8.615 8.615 7.838 0.777 RESID 63 (E): N 116.360 116.360 116.676 -0.316 RESID 63 (E): HA 3.926 3.926 4.278 -0.352 RESID 63 (E): C 177.317 177.317 177.399 -0.082 RESID 63 (E): CA 58.316 58.316 57.735 0.581 RESID 63 (E): CB 29.356 29.356 30.121 -0.765 RESID 63 (E): H 7.547 7.547 7.617 -0.070 RESID 64 (H): N 113.580 113.580 117.423 -3.843 RESID 64 (H): HA 4.421 4.421 4.632 -0.211 RESID 64 (H): C 173.911 173.911 174.182 -0.271 RESID 64 (H): CA 58.082 58.082 54.730 3.352 RESID 64 (H): CB 31.835 31.835 30.366 1.469 RESID 64 (H): H 7.013 7.013 7.357 -0.344 RESID 65 (F): N 119.434 119.434 118.573 0.861 RESID 65 (F): HA 4.936 4.936 4.413 0.523 RESID 65 (F): C 175.232 175.232 175.092 0.140 RESID 65 (F): CA 57.223 57.223 59.105 -1.882 RESID 65 (F): CB 40.362 40.362 37.918 2.444 RESID 65 (F): H 8.340 8.340 7.906 0.434 RESID 66 (K): N 123.217 123.217 122.832 0.385 RESID 66 (K): HA 4.288 4.288 3.970 0.318 RESID 66 (K): C 177.685 177.685 174.931 2.754 RESID 66 (K): CA 58.798 58.798 57.608 1.190 RESID 66 (K): CB 32.473 32.473 33.012 -0.539 RESID 66 (K): H 8.590 8.590 8.214 0.376 RESID 67 (E): N 117.085 117.085 119.249 -2.164 RESID 67 (E): HA 4.361 4.361 4.287 0.074 RESID 67 (E): C 175.770 175.770 175.012 0.758 RESID 67 (E): CA 56.364 56.364 55.428 0.936 RESID 67 (E): CB 29.103 29.103 32.224 -3.121 RESID 67 (E): H 8.969 8.969 8.178 0.791 RESID 68 (F): N 121.127 121.127 122.025 -0.898 RESID 68 (F): HA 4.272 4.272 4.866 -0.594 RESID 68 (F): C 173.621 173.621 174.251 -0.630 RESID 68 (F): CA 59.096 59.096 56.609 2.487 RESID 68 (F): CB 40.772 40.772 39.608 1.164 RESID 68 (F): H 7.752 7.752 8.325 -0.573 RESID 69 (D): N 125.720 125.720 120.161 5.559 RESID 69 (D): HA 4.603 4.603 4.689 -0.086 RESID 69 (D): C 173.387 173.387 174.309 -0.922 RESID 69 (D): CA 54.881 54.881 54.064 0.817 RESID 69 (D): CB 41.806 41.806 43.310 -1.504 RESID 69 (D): H 7.767 7.767 8.230 -0.463 RESID 70 (K): N 115.004 115.004 120.013 -5.009 RESID 70 (K): HA 4.449 4.449 4.654 -0.205 RESID 70 (K): C 175.841 175.841 174.873 0.968 RESID 70 (K): CA 55.486 55.486 54.795 0.691 RESID 70 (K): CB 34.781 34.781 36.805 -2.024 RESID 70 (K): H 7.305 7.305 8.330 -1.025 RESID 71 (I): N 122.809 122.809 118.983 3.826 RESID 71 (I): HA 4.709 4.709 4.333 0.376 RESID 71 (I): C 175.120 175.120 174.612 0.508 RESID 71 (I): CA 59.252 59.252 60.339 -1.087 RESID 71 (I): CB 39.302 39.302 40.861 -1.559 RESID 71 (I): H 9.522 9.522 8.399 1.123 RESID 72 (S): N 121.741 121.741 120.031 1.710 RESID 72 (S): HA 4.920 4.920 5.035 -0.115 RESID 72 (S): C 172.157 172.157 172.738 -0.581 RESID 72 (S): CA 57.730 57.730 56.717 1.013 RESID 72 (S): CB 65.634 65.634 66.051 -0.417 RESID 72 (S): H 8.760 8.760 8.351 0.409 RESID 73 (Y): N 118.245 118.245 117.717 0.528 RESID 73 (Y): HA 5.721 5.721 4.951 0.770 RESID 73 (Y): C 173.231 173.231 173.266 -0.035 RESID 73 (Y): CA 56.230 56.230 57.072 -0.842 RESID 73 (Y): CB 42.383 42.383 40.776 1.607 RESID 73 (Y): H 8.275 8.275 8.475 -0.200 RESID 74 (D): N 120.379 120.379 119.814 0.565 RESID 74 (D): HA 5.055 5.055 4.645 0.410 RESID 74 (D): C 174.827 174.827 173.970 0.857 RESID 74 (D): CA 53.601 53.601 53.001 0.600 RESID 74 (D): CB 45.640 45.640 44.714 0.926 RESID 74 (D): H 9.332 9.332 8.471 0.861 RESID 75 (I): HA 4.584 4.584 4.250 0.334 RESID 75 (I): C 177.411 177.411 175.201 2.210 RESID 75 (I): CA 59.209 59.209 60.903 -1.694 RESID 75 (I): CB 40.768 40.768 39.533 1.235 RESID 75 (I): H 7.501 7.501 8.246 -0.745 RESID 76 (S): N 117.836 117.836 124.752 -6.916 RESID 76 (S): HA 5.450 5.450 4.756 0.694 RESID 76 (S): C 173.767 173.767 173.904 -0.137 RESID 76 (S): CA 57.758 57.758 58.120 -0.362 RESID 76 (S): CB 64.462 64.462 63.507 0.955 RESID 76 (S): H 9.050 9.050 8.401 0.649 RESID 77 (T): N 117.435 117.435 120.825 -3.390 RESID 77 (T): HA 4.959 4.959 4.011 0.948 RESID 77 (T): C 172.636 172.636 172.905 -0.269 RESID 77 (T): CA 58.870 58.870 61.811 -2.941 RESID 77 (T): CB 69.935 69.935 67.825 2.110 RESID 77 (T): H 8.601 8.601 8.260 0.341 RESID 78 (P): C 179.328 179.328 176.158 3.170 RESID 78 (P): CA 63.483 63.483 64.412 -0.929 RESID 78 (P): CB 32.162 32.162 31.955 0.207 RESID 79 (I): N 120.707 120.707 115.697 5.010 RESID 79 (I): HA 4.621 4.621 4.193 0.428 RESID 79 (I): C 177.212 177.212 173.693 3.519 RESID 79 (I): CA 65.921 65.921 60.482 5.439 RESID 79 (I): CB 37.468 37.468 37.458 0.010 RESID 79 (I): H 8.227 8.227 7.409 0.818 RESID 80 (N): N 118.168 118.168 122.761 -4.593 RESID 80 (N): HA 4.430 4.430 4.516 -0.086 RESID 80 (N): C 178.172 178.172 173.384 4.788 RESID 80 (N): CA 56.763 56.763 53.096 3.667 RESID 80 (N): CB 38.087 38.087 39.863 -1.776 RESID 80 (N): H 8.466 8.466 8.049 0.417 RESID 81 (F): N 129.059 129.059 117.409 11.650 RESID 81 (F): C 174.016 174.016 173.830 0.186 RESID 81 (F): CA 54.819 54.819 56.584 -1.765 RESID 81 (F): CB 39.773 39.773 42.282 -2.509 RESID 81 (F): H 9.152 9.152 7.740 1.412 RESID 82 (L): N 124.640 124.640 119.670 4.970 RESID 82 (L): HA 4.993 4.993 4.758 0.234 RESID 82 (L): C 173.695 173.695 175.219 -1.524 RESID 82 (L): CA 53.750 53.750 53.809 -0.058 RESID 82 (L): CB 44.936 44.936 44.004 0.932 RESID 82 (L): H 9.147 9.147 8.443 0.704 RESID 83 (C): N 126.066 126.066 123.881 2.185 RESID 83 (C): HA 5.238 5.238 4.662 0.576 RESID 83 (C): C 173.733 173.733 173.211 0.522 RESID 83 (C): CA 56.361 56.361 57.579 -1.218 RESID 83 (C): CB 28.374 28.374 29.125 -0.751 RESID 83 (C): H 9.065 9.065 8.444 0.621 RESID 84 (I): N 126.110 126.110 128.389 -2.279 RESID 84 (I): HA 4.359 4.359 4.342 0.017 RESID 84 (I): C 174.745 174.745 173.690 1.055 RESID 84 (I): CA 60.519 60.519 60.566 -0.046 RESID 84 (I): CB 40.358 40.358 39.425 0.933 RESID 84 (I): H 9.426 9.426 8.782 0.644 RESID 85 (F): N 126.315 126.315 126.587 -0.272 RESID 85 (F): HA 5.019 5.019 4.902 0.117 RESID 85 (F): C 175.358 175.358 174.964 0.394 RESID 85 (F): CA 57.731 57.731 56.546 1.185 RESID 85 (F): CB 38.742 38.742 40.391 -1.649 RESID 85 (F): H 8.337 8.337 8.215 0.122 RESID 86 (I): N 126.561 126.561 125.277 1.284 RESID 86 (I): HA 4.903 4.903 4.804 0.099 RESID 86 (I): C 173.967 173.967 173.476 0.491 RESID 86 (I): CA 55.386 55.386 57.172 -1.786 RESID 86 (I): CB 38.811 38.811 40.686 -1.875 RESID 86 (I): H 9.161 9.161 8.673 0.488 RESID 87 (P): HA 5.022 5.022 4.780 0.242 RESID 87 (P): C 177.938 177.938 175.468 2.470 RESID 87 (P): CA 62.508 62.508 62.390 0.118 RESID 87 (P): CB 32.534 32.534 31.710 0.824 RESID 88 (T): N 113.282 113.282 119.193 -5.911 RESID 88 (T): HA 4.486 4.486 4.747 -0.261 RESID 88 (T): C 176.082 176.082 172.779 3.303 RESID 88 (T): CA 60.306 60.306 59.646 0.660 RESID 88 (T): CB 66.727 66.727 71.086 -4.359 RESID 88 (T): H 8.003 8.003 8.221 -0.218 RESID 89 (L): N 122.317 122.317 128.114 -5.797 RESID 89 (L): HA 4.009 4.009 4.871 -0.862 RESID 89 (L): C 175.776 175.776 176.429 -0.653 RESID 89 (L): CA 53.969 53.969 52.645 1.324 RESID 89 (L): CB 41.996 41.996 40.542 1.454 RESID 89 (L): H 7.822 7.822 8.707 -0.885 RESID 90 (F): N 114.801 114.801 121.859 -7.058 RESID 90 (F): HA 5.560 5.560 4.440 1.120 RESID 90 (F): C 175.869 175.869 175.020 0.849 RESID 90 (F): CA 55.096 55.096 56.333 -1.237 RESID 90 (F): CB 40.107 40.107 37.529 2.578 RESID 90 (F): H 7.110 7.110 8.737 -1.627 RESID 91 (D): N 127.244 127.244 122.779 4.465 RESID 91 (D): HA 4.557 4.557 4.535 0.022 RESID 91 (D): C 175.684 175.684 174.954 0.730 RESID 91 (D): CA 52.969 52.969 54.721 -1.752 RESID 91 (D): CB 42.216 42.216 41.953 0.263 RESID 91 (D): H 9.852 9.852 8.482 1.370 RESID 92 (M): N 113.730 113.730 115.572 -1.842 RESID 92 (M): HA 4.278 4.278 4.528 -0.250 RESID 92 (M): C 177.571 177.571 176.545 1.026 RESID 92 (M): CA 58.815 58.815 56.364 2.451 RESID 92 (M): CB 32.010 32.010 32.405 -0.395 RESID 92 (M): H 8.574 8.574 7.624 0.950 RESID 93 (N): N 115.175 115.175 120.837 -5.662 RESID 93 (N): HA 4.749 4.749 4.667 0.082 RESID 93 (N): C 176.300 176.300 175.780 0.520 RESID 93 (N): CA 55.193 55.193 54.142 1.051 RESID 93 (N): CB 39.426 39.426 38.408 1.018 RESID 93 (N): H 8.576 8.576 8.271 0.305 RESID 94 (N): N 119.005 119.005 113.806 5.199 RESID 94 (N): HA 5.191 5.191 4.466 0.725 RESID 94 (N): C 177.230 177.230 173.601 3.629 RESID 94 (N): CA 52.631 52.631 54.318 -1.687 RESID 94 (N): CB 38.093 38.093 38.223 -0.130 RESID 94 (N): H 8.049 8.049 8.568 -0.519 RESID 95 (M): N 117.771 117.771 110.946 6.825 RESID 95 (M): HA 4.048 4.048 4.596 -0.548 RESID 95 (M): C 178.005 178.005 173.678 4.327 RESID 95 (M): CA 58.275 58.275 54.385 3.890 RESID 95 (M): CB 32.327 32.327 32.679 -0.352 RESID 95 (M): H 7.489 7.489 7.731 -0.242 RESID 96 (D): N 115.629 115.629 122.557 -6.928 RESID 96 (D): HA 4.603 4.603 4.655 -0.052 RESID 96 (D): C 175.593 175.593 177.145 -1.552 RESID 96 (D): CA 54.940 54.940 54.237 0.703 RESID 96 (D): CB 39.445 39.445 42.213 -2.768 RESID 96 (D): H 7.777 7.777 8.536 -0.759 RESID 97 (L): N 116.343 116.343 126.038 -9.695 RESID 97 (L): HA 4.617 4.617 4.282 0.335 RESID 97 (L): C 174.835 174.835 177.355 -2.520 RESID 97 (L): CA 54.433 54.433 54.956 -0.523 RESID 97 (L): CB 39.082 39.082 40.383 -1.301 RESID 97 (L): H 8.027 8.027 8.991 -0.964 RESID 98 (L): N 118.769 118.769 122.983 -4.214 RESID 98 (L): HA 3.364 3.364 4.198 -0.834 RESID 98 (L): C 177.586 177.586 178.148 -0.562 RESID 98 (L): CA 57.219 57.219 56.265 0.954 RESID 98 (L): CB 39.100 39.100 41.967 -2.867 RESID 98 (L): H 7.798 7.798 8.545 -0.747 RESID 99 (K): N 117.567 117.567 119.469 -1.902 RESID 99 (K): HA 3.416 3.416 3.844 -0.428 RESID 99 (K): C 177.639 177.639 178.569 -0.930 RESID 99 (K): CA 60.833 60.833 59.248 1.585 RESID 99 (K): CB 32.044 32.044 32.045 -0.001 RESID 99 (K): H 7.603 7.603 8.388 -0.785 RESID 100 (Q): N 114.564 114.564 118.578 -4.014 RESID 100 (Q): HA 3.812 3.812 4.056 -0.244 RESID 100 (Q): C 178.165 178.165 177.759 0.406 RESID 100 (Q): CA 58.784 58.784 59.245 -0.461 RESID 100 (Q): CB 27.483 27.483 28.640 -1.157 RESID 100 (Q): H 7.625 7.625 7.507 0.118 RESID 101 (A): N 121.499 121.499 123.187 -1.688 RESID 101 (A): HA 3.288 3.288 4.023 -0.735 RESID 101 (A): C 178.865 178.865 179.809 -0.944 RESID 101 (A): CA 54.964 54.964 54.921 0.043 RESID 101 (A): CB 17.861 17.861 18.176 -0.315 RESID 101 (A): H 7.355 7.355 8.057 -0.702 RESID 102 (L): N 115.061 115.061 117.271 -2.210 RESID 102 (L): HA 4.766 4.766 4.002 0.764 RESID 102 (L): C 179.324 179.324 179.206 0.118 RESID 102 (L): CA 57.496 57.496 57.626 -0.130 RESID 102 (L): CB 41.728 41.728 41.852 -0.124 RESID 102 (L): H 7.941 7.941 8.200 -0.259 RESID 103 (L): N 115.920 115.920 119.908 -3.988 RESID 103 (L): HA 4.837 4.837 3.947 0.890 RESID 103 (L): C 178.500 178.500 178.974 -0.474 RESID 103 (L): CA 54.889 54.889 57.999 -3.110 RESID 103 (L): CB 43.766 43.766 42.022 1.744 RESID 103 (L): H 8.266 8.266 7.614 0.652 RESID 105 (L): HA 4.635 4.635 4.080 0.555 RESID 105 (L): C 175.743 175.743 178.918 -3.175 RESID 105 (L): CA 58.097 58.097 58.400 -0.303 RESID 105 (L): CB 38.778 38.778 40.744 -1.966 RESID 106 (H): N 122.167 122.167 118.727 3.440 RESID 106 (H): HA 4.266 4.266 4.125 0.141 RESID 106 (H): CA 57.114 57.114 60.702 -3.588 RESID 106 (H): CB 30.125 30.125 30.248 -0.123 RESID 106 (H): H 8.252 8.252 7.817 0.435 RESID 107 (N): C 179.694 179.694 177.204 2.490 RESID 107 (N): CA 58.331 58.331 56.236 2.095 RESID 107 (N): CB 41.997 41.997 38.310 3.687 RESID 108 (D): N 122.462 122.462 118.896 3.566 RESID 108 (D): C 179.328 179.328 177.546 1.782 RESID 108 (D): CA 57.689 57.689 56.753 0.936 RESID 108 (D): CB 42.040 42.040 41.111 0.929 RESID 108 (D): H 8.174 8.174 7.728 0.446 RESID 109 (L): N 115.664 115.664 118.072 -2.408 RESID 109 (L): HA 4.852 4.852 4.255 0.597 RESID 109 (L): C 178.510 178.510 178.244 0.266 RESID 109 (L): CA 55.154 55.154 55.948 -0.794 RESID 109 (L): CB 44.148 44.148 42.624 1.524 RESID 109 (L): H 8.380 8.380 7.272 1.108 RESID 110 (H): N 118.905 118.905 117.293 1.612 RESID 110 (H): HA 3.910 3.910 4.268 -0.358 RESID 110 (H): C 176.152 176.152 176.913 -0.761 RESID 110 (H): CA 61.012 61.012 57.462 3.550 RESID 110 (H): CB 28.112 28.112 29.909 -1.797 RESID 110 (H): H 8.518 8.518 8.609 -0.091 RESID 111 (E): N 117.923 117.923 118.851 -0.928 RESID 111 (E): HA 3.731 3.731 4.046 -0.315 RESID 111 (E): C 176.596 176.596 177.003 -0.407 RESID 111 (E): CA 58.394 58.394 59.227 -0.833 RESID 111 (E): CB 29.044 29.044 29.948 -0.904 RESID 111 (E): H 8.018 8.018 8.357 -0.339 RESID 112 (Y): N 114.607 114.607 115.689 -1.082 RESID 112 (Y): HA 4.437 4.437 4.358 0.079 RESID 112 (Y): C 174.448 174.448 175.190 -0.742 RESID 112 (Y): CA 57.772 57.772 58.559 -0.787 RESID 112 (Y): CB 39.987 39.987 39.507 0.480 RESID 112 (Y): H 7.905 7.905 7.985 -0.080 RESID 113 (V): N 118.003 118.003 121.197 -3.194 RESID 113 (V): HA 4.106 4.106 3.809 0.297 RESID 113 (V): C 175.134 175.134 175.073 0.061 RESID 113 (V): CA 62.687 62.687 63.397 -0.710 RESID 113 (V): CB 34.228 34.228 31.566 2.662 RESID 113 (V): H 6.976 6.976 8.311 -1.335 N HA C CA CB H RESID 28 (K): -7.921 0.830 -0.152 -0.976 2.984 -0.604 RESID 29 (Q): -4.268 0.197 0.497 0.887 0.311 0.947 RESID 30 (E): 0.412 -0.392 -1.249 1.356 -0.827 0.724 RESID 31 (L): 5.711 -0.267 -3.983 -0.627 -1.824 0.956 RESID 32 (I): -1.051 1.234 0.105 0.300 -0.623 0.386 RESID 33 (L): ----- -0.643 5.200 4.505 -4.437 ----- RESID 34 (V): 4.335 -0.816 3.819 4.407 3.849 -0.792 RESID 35 (L): -8.371 -0.327 0.292 3.455 2.352 -0.911 RESID 36 (K): -8.159 ----- 2.053 2.878 -2.239 -0.667 RESID 37 (G): 0.628 ----- 0.918 2.402 ----- 0.603 RESID 38 (E): -5.771 -0.173 1.148 1.929 -1.687 0.510 RESID 39 (L): -7.200 0.027 -0.277 -1.079 1.466 -1.364 RESID 40 (D): -5.024 -0.162 2.925 -1.439 -2.945 0.229 RESID 41 (L): 4.445 -0.764 -2.243 1.554 -2.609 0.861 RESID 42 (H): -4.360 0.093 0.197 -1.199 -0.344 -0.253 RESID 43 (S): 2.435 0.171 -0.389 0.241 1.685 -0.880 RESID 44 (K): -1.831 ----- 0.368 2.121 -2.175 0.116 RESID 45 (N): -0.657 0.035 0.725 0.443 -0.032 0.446 RESID 46 (M): -0.865 0.065 0.846 -4.014 -2.347 -0.325 RESID 47 (K): 1.744 -0.146 0.599 1.085 -0.302 0.142 RESID 48 (N): -1.454 -0.641 0.228 0.531 0.056 -0.011 RESID 49 (V): 0.556 0.128 -0.488 -0.560 0.676 0.137 RESID 50 (I): 1.737 0.883 2.425 -6.720 2.395 0.664 RESID 51 (N): -0.882 -0.451 0.966 0.669 0.215 0.266 RESID 52 (N): -0.479 -0.016 -0.725 -0.178 -0.308 0.042 RESID 53 (A): 0.083 0.432 1.317 -0.252 -0.272 -1.063 RESID 54 (K): 0.436 -0.329 -0.575 1.203 -0.284 0.893 RESID 55 (K): 0.612 -0.085 0.788 0.349 -0.271 0.159 RESID 56 (N): 0.972 -0.006 1.330 -0.009 -1.214 -0.026 RESID 57 (L): 1.345 0.536 -0.665 -0.505 0.586 0.331 RESID 58 (E): 2.032 1.796 -1.271 2.205 1.440 0.874 RESID 59 (K): -0.322 0.643 0.275 1.632 0.814 0.660 RESID 60 (Y): 2.742 0.091 0.916 1.550 -0.657 0.056 RESID 61 (F): 3.397 -0.492 1.472 3.976 -0.903 0.898 RESID 62 (K): -1.893 0.179 0.265 0.418 0.415 0.777 RESID 63 (E): -0.316 -0.352 -0.082 0.581 -0.765 -0.070 RESID 64 (H): -3.843 -0.211 -0.271 3.352 1.469 -0.344 RESID 65 (F): 0.861 0.523 0.140 -1.882 2.444 0.434 RESID 66 (K): 0.385 0.318 2.754 1.190 -0.539 0.376 RESID 67 (E): -2.164 0.074 0.758 0.936 -3.121 0.791 RESID 68 (F): -0.898 -0.594 -0.630 2.487 1.164 -0.573 RESID 69 (D): 5.559 -0.086 -0.922 0.817 -1.504 -0.463 RESID 70 (K): -5.009 -0.205 0.968 0.691 -2.024 -1.025 RESID 71 (I): 3.826 0.376 0.508 -1.087 -1.559 1.123 RESID 72 (S): 1.710 -0.115 -0.581 1.013 -0.417 0.409 RESID 73 (Y): 0.528 0.770 -0.035 -0.842 1.607 -0.200 RESID 74 (D): 0.565 0.410 0.857 0.600 0.926 0.861 RESID 75 (I): ----- 0.334 2.210 -1.694 1.235 -0.745 RESID 76 (S): -6.916 0.694 -0.137 -0.362 0.955 0.649 RESID 77 (T): -3.390 0.948 -0.269 -2.941 2.110 0.341 RESID 78 (P): ----- ----- 3.170 -0.929 0.207 ----- RESID 79 (I): 5.010 0.428 3.519 5.439 0.010 0.818 RESID 80 (N): -4.593 -0.086 4.788 3.667 -1.776 0.417 RESID 81 (F): 11.650 ----- 0.186 -1.765 -2.509 1.412 RESID 82 (L): 4.970 0.234 -1.524 -0.058 0.932 0.704 RESID 83 (C): 2.185 0.576 0.522 -1.218 -0.751 0.621 RESID 84 (I): -2.279 0.017 1.055 -0.046 0.933 0.644 RESID 85 (F): -0.272 0.117 0.394 1.185 -1.649 0.122 RESID 86 (I): 1.284 0.099 0.491 -1.786 -1.875 0.488 RESID 87 (P): ----- 0.242 2.470 0.118 0.824 ----- RESID 88 (T): -5.911 -0.261 3.303 0.660 -4.359 -0.218 RESID 89 (L): -5.797 -0.862 -0.653 1.324 1.454 -0.885 RESID 90 (F): -7.058 1.120 0.849 -1.237 2.578 -1.627 RESID 91 (D): 4.465 0.022 0.730 -1.752 0.263 1.370 RESID 92 (M): -1.842 -0.250 1.026 2.451 -0.395 0.950 RESID 93 (N): -5.662 0.082 0.520 1.051 1.018 0.305 RESID 94 (N): 5.199 0.725 3.629 -1.687 -0.130 -0.519 RESID 95 (M): 6.825 -0.548 4.327 3.890 -0.352 -0.242 RESID 96 (D): -6.928 -0.052 -1.552 0.703 -2.768 -0.759 RESID 97 (L): -9.695 0.335 -2.520 -0.523 -1.301 -0.964 RESID 98 (L): -4.214 -0.834 -0.562 0.954 -2.867 -0.747 RESID 99 (K): -1.902 -0.428 -0.930 1.585 -0.001 -0.785 RESID 100 (Q): -4.014 -0.244 0.406 -0.461 -1.157 0.118 RESID 101 (A): -1.688 -0.735 -0.944 0.043 -0.315 -0.702 RESID 102 (L): -2.210 0.764 0.118 -0.130 -0.124 -0.259 RESID 103 (L): -3.988 0.890 -0.474 -3.110 1.744 0.652 RESID 105 (L): ----- 0.555 -3.175 -0.303 -1.966 ----- RESID 106 (H): 3.440 0.141 ----- -3.588 -0.123 0.435 RESID 107 (N): ----- ----- 2.490 2.095 3.687 ----- RESID 108 (D): 3.566 ----- 1.782 0.936 0.929 0.446 RESID 109 (L): -2.408 0.597 0.266 -0.794 1.524 1.108 RESID 110 (H): 1.612 -0.358 -0.761 3.550 -1.797 -0.091 RESID 111 (E): -0.928 -0.315 -0.407 -0.833 -0.904 -0.339 RESID 112 (Y): -1.082 0.079 -0.742 -0.787 0.480 -0.080 RESID 113 (V): -3.194 0.297 0.061 -0.710 2.662 -1.335 DATA CS_STAT_INFO N RMS: 4.116 ppm Count: 79 Average Difference: 0.778 +/- 4.068 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 79 Average Difference: -0.085 +/- 0.515 ppm DATA CS_STAT_INFO C RMS: 1.750 ppm Count: 85 Average Difference: -0.566 +/- 1.665 ppm DATA CS_STAT_INFO CA RMS: 2.029 ppm Count: 86 Average Difference: -0.414 +/- 1.997 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 85 Average Difference: 0.146 +/- 1.707 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 80 Average Difference: -0.093 +/- 0.693 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 5.200 -0.861 RESID 27 (S): C 175.743 175.743 172.669 3.074 RESID 27 (S): CA 60.497 60.497 56.844 3.653 RESID 27 (S): CB 63.659 63.659 64.918 -1.259 RESID 28 (K): N 118.099 118.099 118.429 -0.330 RESID 28 (K): HA 5.218 5.218 4.745 0.473 RESID 28 (K): C 175.699 175.699 174.427 1.272 RESID 28 (K): CA 55.545 55.545 55.846 -0.301 RESID 28 (K): CB 35.913 35.913 34.252 1.661 RESID 28 (K): H 7.785 7.785 8.270 -0.485 RESID 29 (Q): N 122.481 122.481 119.284 3.197 RESID 29 (Q): HA 4.738 4.738 4.489 0.249 RESID 29 (Q): C 174.277 174.277 173.608 0.669 RESID 29 (Q): CA 55.525 55.525 55.418 0.107 RESID 29 (Q): CB 32.870 32.870 33.407 -0.538 RESID 29 (Q): H 9.283 9.283 8.812 0.471 RESID 30 (E): N 122.881 122.881 122.243 0.638 RESID 30 (E): HA 4.276 4.276 4.806 -0.530 RESID 30 (E): C 173.313 173.313 175.000 -1.687 RESID 30 (E): CA 55.954 55.954 54.854 1.100 RESID 30 (E): CB 31.054 31.054 30.413 0.641 RESID 30 (E): H 9.188 9.188 8.290 0.898 RESID 31 (L): N 130.328 130.328 125.538 4.790 RESID 31 (L): HA 4.293 4.293 4.622 -0.329 RESID 31 (L): C 171.909 171.909 175.628 -3.719 RESID 31 (L): CA 53.281 53.281 53.713 -0.432 RESID 31 (L): CB 42.450 42.450 45.216 -2.766 RESID 31 (L): H 9.016 9.016 8.115 0.901 RESID 32 (I): N 120.632 120.632 117.690 2.942 RESID 32 (I): HA 5.528 5.528 4.795 0.733 RESID 32 (I): C 175.735 175.735 174.739 0.996 RESID 32 (I): CA 59.224 59.224 59.456 -0.232 RESID 32 (I): CB 36.625 36.625 40.258 -3.633 RESID 32 (I): H 8.738 8.738 8.007 0.731 RESID 33 (L): HA 3.997 3.997 4.632 -0.635 RESID 33 (L): C 180.030 180.030 174.904 5.126 RESID 33 (L): CA 58.333 58.333 53.485 4.848 RESID 33 (L): CB 41.433 41.433 45.384 -3.951 RESID 34 (V): N 124.025 124.025 118.280 5.745 RESID 34 (V): HA 3.617 3.617 4.199 -0.582 RESID 34 (V): C 178.222 178.222 174.030 4.192 RESID 34 (V): CA 66.122 66.122 61.992 4.130 RESID 34 (V): CB 37.942 37.942 34.022 3.920 RESID 34 (V): H 7.751 7.751 8.474 -0.723 RESID 35 (L): N 120.009 120.009 127.701 -7.692 RESID 35 (L): HA 4.276 4.276 4.538 -0.262 RESID 35 (L): C 175.855 175.855 176.033 -0.178 RESID 35 (L): CA 57.375 57.375 54.315 3.060 RESID 35 (L): CB 43.089 43.089 43.550 -0.461 RESID 35 (L): H 7.532 7.532 8.592 -1.060 RESID 36 (K): N 115.805 115.805 123.761 -7.956 RESID 36 (K): C 178.903 178.903 174.726 4.177 RESID 36 (K): CA 58.347 58.347 56.496 1.851 RESID 36 (K): CB 32.903 32.903 35.535 -2.632 RESID 36 (K): H 7.501 7.501 8.516 -1.015 RESID 37 (G): N 110.626 110.626 111.256 -0.630 RESID 37 (G): C 174.865 174.865 173.652 1.213 RESID 37 (G): CA 47.466 47.466 45.924 1.542 RESID 37 (G): H 8.811 8.811 8.271 0.540 RESID 38 (E): N 116.098 116.098 118.395 -2.297 RESID 38 (E): HA 4.302 4.302 4.374 -0.072 RESID 38 (E): C 176.681 176.681 176.113 0.568 RESID 38 (E): CA 57.184 57.184 56.532 0.652 RESID 38 (E): CB 28.829 28.829 30.570 -1.741 RESID 38 (E): H 8.763 8.763 8.111 0.652 RESID 39 (L): N 119.439 119.439 120.655 -1.216 RESID 39 (L): HA 4.266 4.266 4.545 -0.279 RESID 39 (L): C 176.016 176.016 176.383 -0.367 RESID 39 (L): CA 54.725 54.725 53.846 0.879 RESID 39 (L): CB 43.602 43.602 43.517 0.085 RESID 39 (L): H 7.167 7.167 7.564 -0.397 RESID 40 (D): N 120.105 120.105 120.170 -0.065 RESID 40 (D): HA 4.728 4.728 4.484 0.244 RESID 40 (D): C 178.198 178.198 177.622 0.576 RESID 40 (D): CA 52.190 52.190 55.867 -3.677 RESID 40 (D): CB 40.557 40.557 41.310 -0.753 RESID 40 (D): H 8.596 8.596 8.266 0.330 RESID 41 (L): N 125.023 125.023 116.973 8.050 RESID 41 (L): HA 3.753 3.753 4.016 -0.263 RESID 41 (L): C 175.113 175.113 176.660 -1.547 RESID 41 (L): CA 56.667 56.667 55.203 1.464 RESID 41 (L): CB 39.849 39.849 41.682 -1.833 RESID 41 (L): H 9.029 9.029 7.918 1.111 RESID 42 (H): N 113.184 113.184 117.006 -3.822 RESID 42 (H): HA 4.524 4.524 4.401 0.123 RESID 42 (H): C 175.855 175.855 174.483 1.372 RESID 42 (H): CA 55.916 55.916 55.357 0.559 RESID 42 (H): CB 30.137 30.137 28.501 1.636 RESID 42 (H): H 8.065 8.065 8.273 -0.208 RESID 43 (S): N 116.013 116.013 118.164 -2.151 RESID 43 (S): HA 4.524 4.524 4.284 0.240 RESID 43 (S): C 174.426 174.426 175.357 -0.931 RESID 43 (S): CA 58.206 58.206 59.520 -1.314 RESID 43 (S): CB 65.517 65.517 64.002 1.515 RESID 43 (S): H 7.511 7.511 8.079 -0.568 RESID 44 (K): N 123.332 123.332 126.000 -2.668 RESID 44 (K): C 177.791 177.791 177.717 0.074 RESID 44 (K): CA 59.456 59.456 57.971 1.486 RESID 44 (K): CB 30.172 30.172 32.334 -2.163 RESID 44 (K): H 8.846 8.846 8.741 0.105 RESID 45 (N): N 118.501 118.501 118.962 -0.461 RESID 45 (N): HA 4.470 4.470 4.591 -0.121 RESID 45 (N): C 177.817 177.817 177.580 0.237 RESID 45 (N): CA 56.928 56.928 56.609 0.319 RESID 45 (N): CB 38.404 38.404 38.313 0.091 RESID 45 (N): H 8.545 8.545 8.328 0.217 RESID 46 (M): N 116.171 116.171 116.718 -0.547 RESID 46 (M): HA 4.471 4.471 4.310 0.161 RESID 46 (M): C 178.964 178.964 177.870 1.094 RESID 46 (M): CA 55.467 55.467 59.263 -3.796 RESID 46 (M): CB 29.707 29.707 32.257 -2.550 RESID 46 (M): H 7.379 7.379 7.911 -0.532 RESID 47 (K): N 121.054 121.054 118.147 2.907 RESID 47 (K): HA 3.884 3.884 4.072 -0.188 RESID 47 (K): C 179.310 179.310 179.060 0.250 RESID 47 (K): CA 60.339 60.339 58.872 1.467 RESID 47 (K): CB 31.750 31.750 31.738 0.012 RESID 47 (K): H 8.450 8.450 8.264 0.186 RESID 48 (N): N 117.137 117.137 118.826 -1.689 RESID 48 (N): HA 3.881 3.881 4.502 -0.621 RESID 48 (N): C 177.733 177.733 177.446 0.287 RESID 48 (N): CA 56.540 56.540 56.445 0.095 RESID 48 (N): CB 38.333 38.333 38.630 -0.297 RESID 48 (N): H 7.896 7.896 8.209 -0.313 RESID 49 (V): N 121.225 121.225 120.435 0.790 RESID 49 (V): HA 3.679 3.679 3.572 0.107 RESID 49 (V): C 176.675 176.675 177.121 -0.446 RESID 49 (V): CA 66.434 66.434 66.365 0.069 RESID 49 (V): CB 32.069 32.069 31.045 1.024 RESID 49 (V): H 7.869 7.869 7.697 0.172 RESID 50 (I): N 120.523 120.523 120.420 0.103 RESID 50 (I): HA 4.250 4.250 3.454 0.796 RESID 50 (I): C 179.831 179.831 177.224 2.607 RESID 50 (I): CA 57.940 57.940 65.195 -7.255 RESID 50 (I): CB 40.112 40.112 37.825 2.287 RESID 50 (I): H 8.093 8.093 7.635 0.458 RESID 51 (N): N 117.280 117.280 117.753 -0.473 RESID 51 (N): HA 4.019 4.019 4.477 -0.458 RESID 51 (N): C 178.496 178.496 177.737 0.759 RESID 51 (N): CA 56.612 56.612 56.220 0.392 RESID 51 (N): CB 38.355 38.355 38.011 0.344 RESID 51 (N): H 7.953 7.953 7.792 0.161 RESID 52 (N): N 118.893 118.893 119.410 -0.517 RESID 52 (N): HA 4.415 4.415 4.453 -0.038 RESID 52 (N): C 176.434 176.434 176.919 -0.485 RESID 52 (N): CA 56.770 56.770 56.492 0.278 RESID 52 (N): CB 38.353 38.353 38.837 -0.484 RESID 52 (N): H 8.347 8.347 8.031 0.316 RESID 53 (A): N 122.291 122.291 121.782 0.509 RESID 53 (A): HA 4.514 4.514 4.034 0.480 RESID 53 (A): C 180.689 180.689 179.448 1.241 RESID 53 (A): CA 54.901 54.901 55.265 -0.364 RESID 53 (A): CB 17.901 17.901 18.308 -0.407 RESID 53 (A): H 7.706 7.706 8.833 -1.127 RESID 54 (K): N 119.091 119.091 118.368 0.723 RESID 54 (K): HA 3.837 3.837 4.125 -0.288 RESID 54 (K): C 178.066 178.066 178.294 -0.228 RESID 54 (K): CA 60.306 60.306 58.934 1.372 RESID 54 (K): CB 32.088 32.088 32.331 -0.243 RESID 54 (K): H 8.375 8.375 7.597 0.778 RESID 55 (K): N 119.370 119.370 119.609 -0.239 RESID 55 (K): HA 3.873 3.873 3.938 -0.065 RESID 55 (K): C 179.819 179.819 179.248 0.571 RESID 55 (K): CA 60.286 60.286 59.570 0.716 RESID 55 (K): CB 31.990 31.990 32.353 -0.363 RESID 55 (K): H 8.259 8.259 8.080 0.179 RESID 56 (N): N 119.303 119.303 117.623 1.680 RESID 56 (N): HA 4.409 4.409 4.298 0.111 RESID 56 (N): C 178.899 178.899 177.168 1.731 RESID 56 (N): CA 55.740 55.740 55.437 0.303 RESID 56 (N): CB 37.103 37.103 38.304 -1.201 RESID 56 (N): H 8.235 8.235 8.363 -0.128 RESID 57 (L): N 123.252 123.252 122.018 1.234 RESID 57 (L): HA 4.682 4.682 4.313 0.369 RESID 57 (L): C 178.541 178.541 179.227 -0.686 RESID 57 (L): CA 58.199 58.199 58.697 -0.497 RESID 57 (L): CB 42.626 42.626 42.008 0.618 RESID 57 (L): H 8.210 8.210 7.768 0.442 RESID 58 (E): N 118.795 118.795 116.980 1.815 RESID 58 (E): HA 4.003 4.003 4.032 -0.029 RESID 58 (E): C 177.333 177.333 179.093 -1.760 RESID 58 (E): CA 61.145 61.145 59.472 1.673 RESID 58 (E): CB 30.312 30.312 28.970 1.342 RESID 58 (E): H 8.846 8.846 8.044 0.802 RESID 59 (K): N 118.325 118.325 119.687 -1.362 RESID 59 (K): HA 4.475 4.475 3.964 0.511 RESID 59 (K): C 178.428 178.428 179.456 -1.028 RESID 59 (K): CA 60.145 60.145 59.268 0.877 RESID 59 (K): CB 32.688 32.688 32.109 0.579 RESID 59 (K): H 8.373 8.373 7.472 0.901 RESID 60 (Y): N 119.345 119.345 117.242 2.103 RESID 60 (Y): HA 4.327 4.327 4.544 -0.217 RESID 60 (Y): C 178.899 178.899 177.885 1.014 RESID 60 (Y): CA 62.394 62.394 59.874 2.520 RESID 60 (Y): CB 38.294 38.294 38.458 -0.164 RESID 60 (Y): H 7.532 7.532 7.382 0.150 RESID 61 (F): N 118.931 118.931 119.762 -0.831 RESID 61 (F): HA 4.328 4.328 4.406 -0.078 RESID 61 (F): C 178.450 178.450 177.219 1.231 RESID 61 (F): CA 62.394 62.394 60.895 1.499 RESID 61 (F): CB 37.923 37.923 39.721 -1.798 RESID 61 (F): H 8.607 8.607 8.014 0.593 RESID 62 (K): N 118.337 118.337 119.078 -0.741 RESID 62 (K): HA 4.302 4.302 4.297 0.005 RESID 62 (K): C 178.333 178.333 177.968 0.365 RESID 62 (K): CA 59.311 59.311 59.023 0.289 RESID 62 (K): CB 32.849 32.849 32.795 0.053 RESID 62 (K): H 8.615 8.615 8.812 -0.197 RESID 63 (E): N 116.360 116.360 117.758 -1.398 RESID 63 (E): HA 3.926 3.926 4.223 -0.297 RESID 63 (E): C 177.317 177.317 177.726 -0.409 RESID 63 (E): CA 58.316 58.316 58.400 -0.084 RESID 63 (E): CB 29.356 29.356 30.526 -1.170 RESID 63 (E): H 7.547 7.547 7.791 -0.244 RESID 64 (H): N 113.580 113.580 116.101 -2.521 RESID 64 (H): HA 4.421 4.421 4.628 -0.207 RESID 64 (H): C 173.911 173.911 174.704 -0.793 RESID 64 (H): CA 58.082 58.082 55.085 2.997 RESID 64 (H): CB 31.835 31.835 29.774 2.061 RESID 64 (H): H 7.013 7.013 7.504 -0.491 RESID 65 (F): N 119.434 119.434 118.638 0.796 RESID 65 (F): HA 4.936 4.936 4.207 0.729 RESID 65 (F): C 175.232 175.232 174.451 0.781 RESID 65 (F): CA 57.223 57.223 59.483 -2.260 RESID 65 (F): CB 40.362 40.362 39.028 1.334 RESID 65 (F): H 8.340 8.340 7.936 0.404 RESID 66 (K): N 123.217 123.217 123.324 -0.107 RESID 66 (K): HA 4.288 4.288 2.030 2.258 RESID 66 (K): C 177.685 177.685 174.106 3.579 RESID 66 (K): CA 58.798 58.798 56.592 2.206 RESID 66 (K): CB 32.473 32.473 33.184 -0.711 RESID 66 (K): H 8.590 8.590 6.984 1.606 RESID 67 (E): N 117.085 117.085 121.067 -3.982 RESID 67 (E): HA 4.361 4.361 4.703 -0.342 RESID 67 (E): C 175.770 175.770 175.276 0.494 RESID 67 (E): CA 56.364 56.364 55.928 0.436 RESID 67 (E): CB 29.103 29.103 31.022 -1.919 RESID 67 (E): H 8.969 8.969 8.345 0.624 RESID 68 (F): N 121.127 121.127 119.945 1.182 RESID 68 (F): HA 4.272 4.272 4.521 -0.249 RESID 68 (F): C 173.621 173.621 174.845 -1.224 RESID 68 (F): CA 59.096 59.096 59.363 -0.267 RESID 68 (F): CB 40.772 40.772 40.929 -0.158 RESID 68 (F): H 7.752 7.752 8.544 -0.792 RESID 69 (D): N 125.720 125.720 123.418 2.302 RESID 69 (D): HA 4.603 4.603 4.447 0.156 RESID 69 (D): C 173.387 173.387 175.516 -2.129 RESID 69 (D): CA 54.881 54.881 54.913 -0.032 RESID 69 (D): CB 41.806 41.806 40.658 1.148 RESID 69 (D): H 7.767 7.767 8.231 -0.464 RESID 70 (K): N 115.004 115.004 125.161 -10.157 RESID 70 (K): HA 4.449 4.449 4.617 -0.168 RESID 70 (K): C 175.841 175.841 175.242 0.599 RESID 70 (K): CA 55.486 55.486 54.944 0.542 RESID 70 (K): CB 34.781 34.781 34.757 0.024 RESID 70 (K): H 7.305 7.305 7.872 -0.567 RESID 71 (I): N 122.809 122.809 119.294 3.515 RESID 71 (I): HA 4.709 4.709 4.285 0.424 RESID 71 (I): C 175.120 175.120 174.171 0.949 RESID 71 (I): CA 59.252 59.252 60.005 -0.753 RESID 71 (I): CB 39.302 39.302 41.197 -1.895 RESID 71 (I): H 9.522 9.522 8.342 1.180 RESID 72 (S): N 121.741 121.741 124.100 -2.359 RESID 72 (S): HA 4.920 4.920 5.016 -0.096 RESID 72 (S): C 172.157 172.157 172.624 -0.467 RESID 72 (S): CA 57.730 57.730 57.133 0.597 RESID 72 (S): CB 65.634 65.634 65.025 0.609 RESID 72 (S): H 8.760 8.760 8.366 0.394 RESID 73 (Y): N 118.245 118.245 122.145 -3.900 RESID 73 (Y): HA 5.721 5.721 5.011 0.710 RESID 73 (Y): C 173.231 173.231 173.677 -0.446 RESID 73 (Y): CA 56.230 56.230 55.600 0.630 RESID 73 (Y): CB 42.383 42.383 40.995 1.389 RESID 73 (Y): H 8.275 8.275 8.592 -0.317 RESID 74 (D): N 120.379 120.379 120.722 -0.343 RESID 74 (D): HA 5.055 5.055 4.788 0.267 RESID 74 (D): C 174.827 174.827 173.951 0.876 RESID 74 (D): CA 53.601 53.601 53.645 -0.044 RESID 74 (D): CB 45.640 45.640 45.159 0.481 RESID 74 (D): H 9.332 9.332 8.838 0.494 RESID 75 (I): HA 4.584 4.584 4.660 -0.076 RESID 75 (I): C 177.411 177.411 174.298 3.113 RESID 75 (I): CA 59.209 59.209 59.090 0.119 RESID 75 (I): CB 40.768 40.768 40.564 0.204 RESID 75 (I): H 7.501 7.501 8.277 -0.776 RESID 76 (S): N 117.836 117.836 120.757 -2.921 RESID 76 (S): HA 5.450 5.450 4.869 0.581 RESID 76 (S): C 173.767 173.767 174.871 -1.104 RESID 76 (S): CA 57.758 57.758 56.252 1.506 RESID 76 (S): CB 64.462 64.462 64.263 0.199 RESID 76 (S): H 9.050 9.050 8.430 0.620 RESID 77 (T): N 117.435 117.435 124.452 -7.017 RESID 77 (T): HA 4.959 4.959 4.491 0.468 RESID 77 (T): C 172.636 172.636 174.566 -1.930 RESID 77 (T): CA 58.870 58.870 65.937 -7.067 RESID 77 (T): CB 69.935 69.935 67.253 2.682 RESID 77 (T): H 8.601 8.601 8.829 -0.228 RESID 78 (P): C 179.328 179.328 176.865 2.463 RESID 78 (P): CA 63.483 63.483 65.660 -2.177 RESID 78 (P): CB 32.162 32.162 31.141 1.021 RESID 79 (I): N 120.707 120.707 113.629 7.078 RESID 79 (I): HA 4.621 4.621 4.269 0.352 RESID 79 (I): C 177.212 177.212 175.966 1.246 RESID 79 (I): CA 65.921 65.921 60.027 5.894 RESID 79 (I): CB 37.468 37.468 37.780 -0.312 RESID 79 (I): H 8.227 8.227 7.978 0.249 RESID 80 (N): N 118.168 118.168 117.214 0.954 RESID 80 (N): HA 4.430 4.430 4.453 -0.023 RESID 80 (N): C 178.172 178.172 173.686 4.486 RESID 80 (N): CA 56.763 56.763 54.545 2.218 RESID 80 (N): CB 38.087 38.087 37.660 0.427 RESID 80 (N): H 8.466 8.466 7.765 0.701 RESID 81 (F): N 129.059 129.059 116.651 12.408 RESID 81 (F): C 174.016 174.016 173.772 0.244 RESID 81 (F): CA 54.819 54.819 56.448 -1.629 RESID 81 (F): CB 39.773 39.773 42.585 -2.812 RESID 81 (F): H 9.152 9.152 7.901 1.251 RESID 82 (L): N 124.640 124.640 123.850 0.790 RESID 82 (L): HA 4.993 4.993 4.665 0.328 RESID 82 (L): C 173.695 173.695 175.430 -1.735 RESID 82 (L): CA 53.750 53.750 53.382 0.368 RESID 82 (L): CB 44.936 44.936 42.127 2.809 RESID 82 (L): H 9.147 9.147 7.754 1.393 RESID 83 (C): N 126.066 126.066 124.407 1.659 RESID 83 (C): HA 5.238 5.238 4.680 0.558 RESID 83 (C): C 173.733 173.733 173.212 0.521 RESID 83 (C): CA 56.361 56.361 58.821 -2.460 RESID 83 (C): CB 28.374 28.374 30.320 -1.946 RESID 83 (C): H 9.065 9.065 8.317 0.748 RESID 84 (I): N 126.110 126.110 123.827 2.283 RESID 84 (I): HA 4.359 4.359 4.505 -0.146 RESID 84 (I): C 174.745 174.745 173.976 0.769 RESID 84 (I): CA 60.519 60.519 60.858 -0.339 RESID 84 (I): CB 40.358 40.358 41.088 -0.730 RESID 84 (I): H 9.426 9.426 8.397 1.029 RESID 85 (F): N 126.315 126.315 126.939 -0.624 RESID 85 (F): HA 5.019 5.019 5.007 0.012 RESID 85 (F): C 175.358 175.358 174.734 0.624 RESID 85 (F): CA 57.731 57.731 56.853 0.878 RESID 85 (F): CB 38.742 38.742 41.621 -2.879 RESID 85 (F): H 8.337 8.337 9.405 -1.068 RESID 86 (I): N 126.561 126.561 126.624 -0.063 RESID 86 (I): HA 4.903 4.903 4.691 0.212 RESID 86 (I): C 173.967 173.967 173.604 0.363 RESID 86 (I): CA 55.386 55.386 57.770 -2.384 RESID 86 (I): CB 38.811 38.811 40.028 -1.217 RESID 86 (I): H 9.161 9.161 9.171 -0.010 RESID 87 (P): HA 5.022 5.022 5.023 -0.001 RESID 87 (P): C 177.938 177.938 175.944 1.994 RESID 87 (P): CA 62.508 62.508 62.328 0.180 RESID 87 (P): CB 32.534 32.534 31.714 0.820 RESID 88 (T): N 113.282 113.282 117.409 -4.127 RESID 88 (T): HA 4.486 4.486 4.526 -0.040 RESID 88 (T): C 176.082 176.082 172.471 3.611 RESID 88 (T): CA 60.306 60.306 60.113 0.193 RESID 88 (T): CB 66.727 66.727 71.224 -4.497 RESID 88 (T): H 8.003 8.003 8.143 -0.140 RESID 89 (L): N 122.317 122.317 123.953 -1.636 RESID 89 (L): HA 4.009 4.009 4.728 -0.719 RESID 89 (L): C 175.776 175.776 175.476 0.300 RESID 89 (L): CA 53.969 53.969 53.823 0.146 RESID 89 (L): CB 41.996 41.996 43.576 -1.580 RESID 89 (L): H 7.822 7.822 8.491 -0.669 RESID 90 (F): N 114.801 114.801 123.459 -8.658 RESID 90 (F): HA 5.560 5.560 4.525 1.035 RESID 90 (F): C 175.869 175.869 174.908 0.961 RESID 90 (F): CA 55.096 55.096 57.333 -2.237 RESID 90 (F): CB 40.107 40.107 37.845 2.262 RESID 90 (F): H 7.110 7.110 9.043 -1.933 RESID 91 (D): N 127.244 127.244 126.747 0.497 RESID 91 (D): HA 4.557 4.557 4.442 0.115 RESID 91 (D): C 175.684 175.684 177.013 -1.329 RESID 91 (D): CA 52.969 52.969 54.746 -1.777 RESID 91 (D): CB 42.216 42.216 41.157 1.059 RESID 91 (D): H 9.852 9.852 8.403 1.449 RESID 92 (M): N 113.730 113.730 120.166 -6.436 RESID 92 (M): HA 4.278 4.278 4.032 0.245 RESID 92 (M): C 177.571 177.571 177.773 -0.202 RESID 92 (M): CA 58.815 58.815 57.809 1.006 RESID 92 (M): CB 32.010 32.010 32.303 -0.293 RESID 92 (M): H 8.574 8.574 8.107 0.467 RESID 93 (N): N 115.175 115.175 116.043 -0.868 RESID 93 (N): HA 4.749 4.749 4.309 0.440 RESID 93 (N): C 176.300 176.300 175.610 0.690 RESID 93 (N): CA 55.193 55.193 55.500 -0.307 RESID 93 (N): CB 39.426 39.426 38.831 0.595 RESID 93 (N): H 8.576 8.576 8.226 0.350 RESID 94 (N): N 119.005 119.005 117.025 1.980 RESID 94 (N): HA 5.191 5.191 4.433 0.758 RESID 94 (N): C 177.230 177.230 173.604 3.626 RESID 94 (N): CA 52.631 52.631 54.526 -1.895 RESID 94 (N): CB 38.093 38.093 38.270 -0.177 RESID 94 (N): H 8.049 8.049 7.903 0.146 RESID 95 (M): N 117.771 117.771 117.667 0.104 RESID 95 (M): HA 4.048 4.048 4.546 -0.498 RESID 95 (M): C 178.005 178.005 173.657 4.348 RESID 95 (M): CA 58.275 58.275 55.184 3.091 RESID 95 (M): CB 32.327 32.327 33.975 -1.648 RESID 95 (M): H 7.489 7.489 7.795 -0.306 RESID 96 (D): N 115.629 115.629 122.852 -7.223 RESID 96 (D): HA 4.603 4.603 4.774 -0.171 RESID 96 (D): C 175.593 175.593 175.941 -0.348 RESID 96 (D): CA 54.940 54.940 54.374 0.566 RESID 96 (D): CB 39.445 39.445 41.768 -2.323 RESID 96 (D): H 7.777 7.777 8.366 -0.589 RESID 97 (L): N 116.343 116.343 125.797 -9.454 RESID 97 (L): HA 4.617 4.617 4.582 0.035 RESID 97 (L): C 174.835 174.835 176.842 -2.007 RESID 97 (L): CA 54.433 54.433 55.218 -0.785 RESID 97 (L): CB 39.082 39.082 42.808 -3.726 RESID 97 (L): H 8.027 8.027 8.431 -0.404 RESID 98 (L): N 118.769 118.769 125.272 -6.503 RESID 98 (L): HA 3.364 3.364 4.306 -0.942 RESID 98 (L): C 177.586 177.586 177.723 -0.137 RESID 98 (L): CA 57.219 57.219 56.680 0.539 RESID 98 (L): CB 39.100 39.100 41.351 -2.251 RESID 98 (L): H 7.798 7.798 8.604 -0.806 RESID 99 (K): N 117.567 117.567 119.452 -1.885 RESID 99 (K): HA 3.416 3.416 3.948 -0.532 RESID 99 (K): C 177.639 177.639 178.804 -1.165 RESID 99 (K): CA 60.833 60.833 59.147 1.686 RESID 99 (K): CB 32.044 32.044 32.335 -0.291 RESID 99 (K): H 7.603 7.603 8.663 -1.060 RESID 100 (Q): N 114.564 114.564 117.863 -3.299 RESID 100 (Q): HA 3.812 3.812 4.098 -0.286 RESID 100 (Q): C 178.165 178.165 177.826 0.339 RESID 100 (Q): CA 58.784 58.784 58.728 0.056 RESID 100 (Q): CB 27.483 27.483 28.157 -0.674 RESID 100 (Q): H 7.625 7.625 7.640 -0.015 RESID 101 (A): N 121.499 121.499 123.269 -1.770 RESID 101 (A): HA 3.288 3.288 4.083 -0.795 RESID 101 (A): C 178.865 178.865 179.701 -0.836 RESID 101 (A): CA 54.964 54.964 54.603 0.361 RESID 101 (A): CB 17.861 17.861 18.039 -0.178 RESID 101 (A): H 7.355 7.355 7.486 -0.131 RESID 102 (L): N 115.061 115.061 118.087 -3.026 RESID 102 (L): HA 4.766 4.766 3.843 0.923 RESID 102 (L): C 179.324 179.324 179.223 0.101 RESID 102 (L): CA 57.496 57.496 57.911 -0.415 RESID 102 (L): CB 41.728 41.728 41.743 -0.015 RESID 102 (L): H 7.941 7.941 7.862 0.079 RESID 103 (L): N 115.920 115.920 119.066 -3.146 RESID 103 (L): HA 4.837 4.837 4.106 0.731 RESID 103 (L): C 178.500 178.500 178.787 -0.287 RESID 103 (L): CA 54.889 54.889 57.453 -2.564 RESID 103 (L): CB 43.766 43.766 42.043 1.723 RESID 103 (L): H 8.266 8.266 7.610 0.656 RESID 105 (L): HA 4.635 4.635 4.027 0.608 RESID 105 (L): C 175.743 175.743 178.530 -2.787 RESID 105 (L): CA 58.097 58.097 58.244 -0.147 RESID 105 (L): CB 38.778 38.778 40.906 -2.128 RESID 106 (H): N 122.167 122.167 118.379 3.788 RESID 106 (H): HA 4.266 4.266 4.068 0.198 RESID 106 (H): CA 57.114 57.114 59.089 -1.975 RESID 106 (H): CB 30.125 30.125 29.392 0.733 RESID 106 (H): H 8.252 8.252 8.193 0.059 RESID 107 (N): C 179.694 179.694 176.976 2.718 RESID 107 (N): CA 58.331 58.331 56.273 2.058 RESID 107 (N): CB 41.997 41.997 38.684 3.313 RESID 108 (D): N 122.462 122.462 119.078 3.384 RESID 108 (D): C 179.328 179.328 177.835 1.493 RESID 108 (D): CA 57.689 57.689 57.070 0.619 RESID 108 (D): CB 42.040 42.040 41.188 0.852 RESID 108 (D): H 8.174 8.174 7.946 0.228 RESID 109 (L): N 115.664 115.664 115.011 0.653 RESID 109 (L): HA 4.852 4.852 4.628 0.224 RESID 109 (L): C 178.510 178.510 178.458 0.052 RESID 109 (L): CA 55.154 55.154 56.448 -1.294 RESID 109 (L): CB 44.148 44.148 41.851 2.297 RESID 109 (L): H 8.380 8.380 7.246 1.134 RESID 110 (H): N 118.905 118.905 120.021 -1.116 RESID 110 (H): HA 3.910 3.910 4.470 -0.560 RESID 110 (H): C 176.152 176.152 176.661 -0.509 RESID 110 (H): CA 61.012 61.012 58.311 2.701 RESID 110 (H): CB 28.112 28.112 29.202 -1.090 RESID 110 (H): H 8.518 8.518 8.625 -0.107 RESID 111 (E): N 117.923 117.923 118.297 -0.374 RESID 111 (E): HA 3.731 3.731 4.250 -0.519 RESID 111 (E): C 176.596 176.596 176.382 0.214 RESID 111 (E): CA 58.394 58.394 57.742 0.652 RESID 111 (E): CB 29.044 29.044 29.530 -0.486 RESID 111 (E): H 8.018 8.018 8.447 -0.429 RESID 112 (Y): N 114.607 114.607 116.815 -2.208 RESID 112 (Y): HA 4.437 4.437 4.526 -0.089 RESID 112 (Y): C 174.448 174.448 175.798 -1.350 RESID 112 (Y): CA 57.772 57.772 58.956 -1.184 RESID 112 (Y): CB 39.987 39.987 40.199 -0.212 RESID 112 (Y): H 7.905 7.905 7.616 0.289 RESID 113 (V): N 118.003 118.003 120.581 -2.578 RESID 113 (V): HA 4.106 4.106 3.665 0.441 RESID 113 (V): C 175.134 175.134 174.852 0.282 RESID 113 (V): CA 62.687 62.687 64.758 -2.071 RESID 113 (V): CB 34.228 34.228 32.104 2.124 RESID 113 (V): H 6.976 6.976 8.520 -1.544 N HA C CA CB H RESID 28 (K): -0.330 0.473 1.272 -0.301 1.661 -0.485 RESID 29 (Q): 3.197 0.249 0.669 0.107 -0.538 0.471 RESID 30 (E): 0.638 -0.530 -1.687 1.100 0.641 0.898 RESID 31 (L): 4.790 -0.329 -3.719 -0.432 -2.766 0.901 RESID 32 (I): 2.942 0.733 0.996 -0.232 -3.633 0.731 RESID 33 (L): ----- -0.635 5.126 4.848 -3.951 ----- RESID 34 (V): 5.745 -0.582 4.192 4.130 3.920 -0.723 RESID 35 (L): -7.692 -0.262 -0.178 3.060 -0.461 -1.060 RESID 36 (K): -7.956 ----- 4.177 1.851 -2.632 -1.015 RESID 37 (G): -0.630 ----- 1.213 1.542 ----- 0.540 RESID 38 (E): -2.297 -0.072 0.568 0.652 -1.741 0.652 RESID 39 (L): -1.216 -0.279 -0.367 0.879 0.085 -0.397 RESID 40 (D): -0.065 0.244 0.576 -3.677 -0.753 0.330 RESID 41 (L): 8.050 -0.263 -1.547 1.464 -1.833 1.111 RESID 42 (H): -3.822 0.123 1.372 0.559 1.636 -0.208 RESID 43 (S): -2.151 0.240 -0.931 -1.314 1.515 -0.568 RESID 44 (K): -2.668 ----- 0.074 1.486 -2.163 0.105 RESID 45 (N): -0.461 -0.121 0.237 0.319 0.091 0.217 RESID 46 (M): -0.547 0.161 1.094 -3.796 -2.550 -0.532 RESID 47 (K): 2.907 -0.188 0.250 1.467 0.012 0.186 RESID 48 (N): -1.689 -0.621 0.287 0.095 -0.297 -0.313 RESID 49 (V): 0.790 0.107 -0.446 0.069 1.024 0.172 RESID 50 (I): 0.103 0.796 2.607 -7.255 2.287 0.458 RESID 51 (N): -0.473 -0.458 0.759 0.392 0.344 0.161 RESID 52 (N): -0.517 -0.038 -0.485 0.278 -0.484 0.316 RESID 53 (A): 0.509 0.480 1.241 -0.364 -0.407 -1.127 RESID 54 (K): 0.723 -0.288 -0.228 1.372 -0.243 0.778 RESID 55 (K): -0.239 -0.065 0.571 0.716 -0.363 0.179 RESID 56 (N): 1.680 0.111 1.731 0.303 -1.201 -0.128 RESID 57 (L): 1.234 0.369 -0.686 -0.497 0.618 0.442 RESID 58 (E): 1.815 -0.029 -1.760 1.673 1.342 0.802 RESID 59 (K): -1.362 0.511 -1.028 0.877 0.579 0.901 RESID 60 (Y): 2.103 -0.217 1.014 2.520 -0.164 0.150 RESID 61 (F): -0.831 -0.078 1.231 1.499 -1.798 0.593 RESID 62 (K): -0.741 0.005 0.365 0.289 0.053 -0.197 RESID 63 (E): -1.398 -0.297 -0.409 -0.084 -1.170 -0.244 RESID 64 (H): -2.521 -0.207 -0.793 2.997 2.061 -0.491 RESID 65 (F): 0.796 0.729 0.781 -2.260 1.334 0.404 RESID 66 (K): -0.107 2.258 3.579 2.206 -0.711 1.606 RESID 67 (E): -3.982 -0.342 0.494 0.436 -1.919 0.624 RESID 68 (F): 1.182 -0.249 -1.224 -0.267 -0.158 -0.792 RESID 69 (D): 2.302 0.156 -2.129 -0.032 1.148 -0.464 RESID 70 (K): -10.157 -0.168 0.599 0.542 0.024 -0.567 RESID 71 (I): 3.515 0.424 0.949 -0.753 -1.895 1.180 RESID 72 (S): -2.359 -0.096 -0.467 0.597 0.609 0.394 RESID 73 (Y): -3.900 0.710 -0.446 0.630 1.389 -0.317 RESID 74 (D): -0.343 0.267 0.876 -0.044 0.481 0.494 RESID 75 (I): ----- -0.076 3.113 0.119 0.204 -0.776 RESID 76 (S): -2.921 0.581 -1.104 1.506 0.199 0.620 RESID 77 (T): -7.017 0.468 -1.930 -7.067 2.682 -0.228 RESID 78 (P): ----- ----- 2.463 -2.177 1.021 ----- RESID 79 (I): 7.078 0.352 1.246 5.894 -0.312 0.249 RESID 80 (N): 0.954 -0.023 4.486 2.218 0.427 0.701 RESID 81 (F): 12.408 ----- 0.244 -1.629 -2.812 1.251 RESID 82 (L): 0.790 0.328 -1.735 0.368 2.809 1.393 RESID 83 (C): 1.659 0.558 0.521 -2.460 -1.946 0.748 RESID 84 (I): 2.283 -0.146 0.769 -0.339 -0.730 1.029 RESID 85 (F): -0.624 0.012 0.624 0.878 -2.879 -1.068 RESID 86 (I): -0.063 0.212 0.363 -2.384 -1.217 -0.010 RESID 87 (P): ----- -0.001 1.994 0.180 0.820 ----- RESID 88 (T): -4.127 -0.040 3.611 0.193 -4.497 -0.140 RESID 89 (L): -1.636 -0.719 0.300 0.146 -1.580 -0.669 RESID 90 (F): -8.658 1.035 0.961 -2.237 2.262 -1.933 RESID 91 (D): 0.497 0.115 -1.329 -1.777 1.059 1.449 RESID 92 (M): -6.436 0.245 -0.202 1.006 -0.293 0.467 RESID 93 (N): -0.868 0.440 0.690 -0.307 0.595 0.350 RESID 94 (N): 1.980 0.758 3.626 -1.895 -0.177 0.146 RESID 95 (M): 0.104 -0.498 4.348 3.091 -1.648 -0.306 RESID 96 (D): -7.223 -0.171 -0.348 0.566 -2.323 -0.589 RESID 97 (L): -9.454 0.035 -2.007 -0.785 -3.726 -0.404 RESID 98 (L): -6.503 -0.942 -0.137 0.539 -2.251 -0.806 RESID 99 (K): -1.885 -0.532 -1.165 1.686 -0.291 -1.060 RESID 100 (Q): -3.299 -0.286 0.339 0.056 -0.674 -0.015 RESID 101 (A): -1.770 -0.795 -0.836 0.361 -0.178 -0.131 RESID 102 (L): -3.026 0.923 0.101 -0.415 -0.015 0.079 RESID 103 (L): -3.146 0.731 -0.287 -2.564 1.723 0.656 RESID 105 (L): ----- 0.608 -2.787 -0.147 -2.128 ----- RESID 106 (H): 3.788 0.198 ----- -1.975 0.733 0.059 RESID 107 (N): ----- ----- 2.718 2.058 3.313 ----- RESID 108 (D): 3.384 ----- 1.493 0.619 0.852 0.228 RESID 109 (L): 0.653 0.224 0.052 -1.294 2.297 1.134 RESID 110 (H): -1.116 -0.560 -0.509 2.701 -1.090 -0.107 RESID 111 (E): -0.374 -0.519 0.214 0.652 -0.486 -0.429 RESID 112 (Y): -2.208 -0.089 -1.350 -1.184 -0.212 0.289 RESID 113 (V): -2.578 0.441 0.282 -2.071 2.124 -1.544 DATA CS_STAT_INFO N RMS: 3.841 ppm Count: 79 Average Difference: 0.694 +/- 3.802 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 79 Average Difference: -0.060 +/- 0.507 ppm DATA CS_STAT_INFO C RMS: 1.774 ppm Count: 85 Average Difference: -0.497 +/- 1.713 ppm DATA CS_STAT_INFO CA RMS: 2.064 ppm Count: 86 Average Difference: -0.179 +/- 2.068 ppm DATA CS_STAT_INFO CB RMS: 1.707 ppm Count: 85 Average Difference: 0.242 +/- 1.700 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 80 Average Difference: -0.085 +/- 0.711 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 27 (S): HA 4.339 4.339 4.080 0.259 RESID 27 (S): C 175.743 175.743 173.447 2.296 RESID 27 (S): CA 60.497 60.497 60.519 -0.022 RESID 27 (S): CB 63.659 63.659 61.729 1.930 RESID 28 (K): N 118.099 118.099 125.457 -7.358 RESID 28 (K): HA 5.218 5.218 4.557 0.661 RESID 28 (K): C 175.699 175.699 175.575 0.124 RESID 28 (K): CA 55.545 55.545 55.644 -0.099 RESID 28 (K): CB 35.913 35.913 34.014 1.899 RESID 28 (K): H 7.785 7.785 7.998 -0.213 RESID 29 (Q): N 122.481 122.481 125.082 -2.601 RESID 29 (Q): HA 4.738 4.738 4.696 0.042 RESID 29 (Q): C 174.277 174.277 173.987 0.290 RESID 29 (Q): CA 55.525 55.525 54.620 0.905 RESID 29 (Q): CB 32.870 32.870 33.419 -0.549 RESID 29 (Q): H 9.283 9.283 8.360 0.923 RESID 30 (E): N 122.881 122.881 120.630 2.251 RESID 30 (E): HA 4.276 4.276 4.797 -0.521 RESID 30 (E): C 173.313 173.313 174.902 -1.589 RESID 30 (E): CA 55.954 55.954 55.233 0.720 RESID 30 (E): CB 31.054 31.054 32.007 -0.953 RESID 30 (E): H 9.188 9.188 8.496 0.692 RESID 31 (L): N 130.328 130.328 124.700 5.628 RESID 31 (L): HA 4.293 4.293 4.685 -0.392 RESID 31 (L): C 171.909 171.909 176.132 -4.223 RESID 31 (L): CA 53.281 53.281 53.671 -0.390 RESID 31 (L): CB 42.450 42.450 44.474 -2.024 RESID 31 (L): H 9.016 9.016 8.262 0.754 RESID 32 (I): N 120.632 120.632 123.150 -2.518 RESID 32 (I): HA 5.528 5.528 4.132 1.396 RESID 32 (I): C 175.735 175.735 175.361 0.374 RESID 32 (I): CA 59.224 59.224 61.454 -2.230 RESID 32 (I): CB 36.625 36.625 37.511 -0.886 RESID 32 (I): H 8.738 8.738 8.467 0.271 RESID 33 (L): HA 3.997 3.997 4.765 -0.768 RESID 33 (L): C 180.030 180.030 175.499 4.531 RESID 33 (L): CA 58.333 58.333 53.899 4.434 RESID 33 (L): CB 41.433 41.433 44.654 -3.221 RESID 34 (V): N 124.025 124.025 120.845 3.180 RESID 34 (V): HA 3.617 3.617 3.904 -0.287 RESID 34 (V): C 178.222 178.222 174.895 3.327 RESID 34 (V): CA 66.122 66.122 61.249 4.873 RESID 34 (V): CB 37.942 37.942 32.525 5.417 RESID 34 (V): H 7.751 7.751 8.223 -0.472 RESID 35 (L): N 120.009 120.009 120.402 -0.393 RESID 35 (L): HA 4.276 4.276 4.483 -0.207 RESID 35 (L): C 175.855 175.855 176.448 -0.593 RESID 35 (L): CA 57.375 57.375 53.649 3.726 RESID 35 (L): CB 43.089 43.089 44.001 -0.912 RESID 35 (L): H 7.532 7.532 7.833 -0.301 RESID 36 (K): N 115.805 115.805 126.812 -11.007 RESID 36 (K): C 178.903 178.903 176.713 2.190 RESID 36 (K): CA 58.347 58.347 56.895 1.452 RESID 36 (K): CB 32.903 32.903 32.862 0.041 RESID 36 (K): H 7.501 7.501 8.756 -1.255 RESID 37 (G): N 110.626 110.626 106.300 4.326 RESID 37 (G): C 174.865 174.865 172.900 1.965 RESID 37 (G): CA 47.466 47.466 44.777 2.689 RESID 37 (G): H 8.811 8.811 8.005 0.806 RESID 38 (E): N 116.098 116.098 118.793 -2.695 RESID 38 (E): HA 4.302 4.302 4.106 0.196 RESID 38 (E): C 176.681 176.681 175.659 1.022 RESID 38 (E): CA 57.184 57.184 56.449 0.735 RESID 38 (E): CB 28.829 28.829 30.203 -1.374 RESID 38 (E): H 8.763 8.763 8.552 0.211 RESID 39 (L): N 119.439 119.439 124.306 -4.867 RESID 39 (L): HA 4.266 4.266 4.523 -0.257 RESID 39 (L): C 176.016 176.016 175.947 0.069 RESID 39 (L): CA 54.725 54.725 54.237 0.488 RESID 39 (L): CB 43.602 43.602 40.727 2.875 RESID 39 (L): H 7.167 7.167 8.351 -1.184 RESID 40 (D): N 120.105 120.105 119.768 0.337 RESID 40 (D): HA 4.728 4.728 4.799 -0.071 RESID 40 (D): C 178.198 178.198 175.751 2.447 RESID 40 (D): CA 52.190 52.190 53.303 -1.113 RESID 40 (D): CB 40.557 40.557 42.761 -2.204 RESID 40 (D): H 8.596 8.596 7.994 0.602 RESID 41 (L): N 125.023 125.023 121.553 3.470 RESID 41 (L): HA 3.753 3.753 4.122 -0.369 RESID 41 (L): C 175.113 175.113 176.958 -1.845 RESID 41 (L): CA 56.667 56.667 55.139 1.528 RESID 41 (L): CB 39.849 39.849 42.186 -2.337 RESID 41 (L): H 9.029 9.029 8.506 0.523 RESID 42 (H): N 113.184 113.184 121.019 -7.835 RESID 42 (H): HA 4.524 4.524 4.483 0.041 RESID 42 (H): C 175.855 175.855 174.724 1.131 RESID 42 (H): CA 55.916 55.916 57.745 -1.829 RESID 42 (H): CB 30.137 30.137 30.424 -0.287 RESID 42 (H): H 8.065 8.065 8.556 -0.491 RESID 43 (S): N 116.013 116.013 113.949 2.064 RESID 43 (S): HA 4.524 4.524 4.674 -0.150 RESID 43 (S): C 174.426 174.426 173.893 0.533 RESID 43 (S): CA 58.206 58.206 58.281 -0.075 RESID 43 (S): CB 65.517 65.517 64.349 1.168 RESID 43 (S): H 7.511 7.511 8.068 -0.557 RESID 44 (K): N 123.332 123.332 126.654 -3.322 RESID 44 (K): C 177.791 177.791 177.808 -0.017 RESID 44 (K): CA 59.456 59.456 58.010 1.446 RESID 44 (K): CB 30.172 30.172 32.728 -2.556 RESID 44 (K): H 8.846 8.846 8.684 0.162 RESID 45 (N): N 118.501 118.501 117.515 0.986 RESID 45 (N): HA 4.470 4.470 4.366 0.104 RESID 45 (N): C 177.817 177.817 177.101 0.716 RESID 45 (N): CA 56.928 56.928 57.071 -0.143 RESID 45 (N): CB 38.404 38.404 37.781 0.623 RESID 45 (N): H 8.545 8.545 8.369 0.176 RESID 46 (M): N 116.171 116.171 116.164 0.007 RESID 46 (M): HA 4.471 4.471 4.355 0.116 RESID 46 (M): C 178.964 178.964 177.854 1.110 RESID 46 (M): CA 55.467 55.467 58.959 -3.492 RESID 46 (M): CB 29.707 29.707 31.840 -2.133 RESID 46 (M): H 7.379 7.379 8.124 -0.745 RESID 47 (K): N 121.054 121.054 118.368 2.686 RESID 47 (K): HA 3.884 3.884 3.907 -0.023 RESID 47 (K): C 179.310 179.310 178.043 1.267 RESID 47 (K): CA 60.339 60.339 59.423 0.916 RESID 47 (K): CB 31.750 31.750 31.999 -0.249 RESID 47 (K): H 8.450 8.450 8.208 0.242 RESID 48 (N): N 117.137 117.137 118.022 -0.885 RESID 48 (N): HA 3.881 3.881 4.449 -0.568 RESID 48 (N): C 177.733 177.733 177.606 0.127 RESID 48 (N): CA 56.540 56.540 56.305 0.235 RESID 48 (N): CB 38.333 38.333 38.445 -0.112 RESID 48 (N): H 7.896 7.896 7.817 0.079 RESID 49 (V): N 121.225 121.225 119.587 1.638 RESID 49 (V): HA 3.679 3.679 3.670 0.009 RESID 49 (V): C 176.675 176.675 178.003 -1.328 RESID 49 (V): CA 66.434 66.434 65.003 1.431 RESID 49 (V): CB 32.069 32.069 30.559 1.510 RESID 49 (V): H 7.869 7.869 7.374 0.495 RESID 50 (I): N 120.523 120.523 120.675 -0.152 RESID 50 (I): HA 4.250 4.250 3.402 0.848 RESID 50 (I): C 179.831 179.831 178.194 1.637 RESID 50 (I): CA 57.940 57.940 65.427 -7.487 RESID 50 (I): CB 40.112 40.112 37.239 2.873 RESID 50 (I): H 8.093 8.093 7.501 0.592 RESID 51 (N): N 117.280 117.280 118.252 -0.972 RESID 51 (N): HA 4.019 4.019 4.472 -0.453 RESID 51 (N): C 178.496 178.496 177.659 0.837 RESID 51 (N): CA 56.612 56.612 56.132 0.480 RESID 51 (N): CB 38.355 38.355 37.905 0.450 RESID 51 (N): H 7.953 7.953 7.875 0.078 RESID 52 (N): N 118.893 118.893 120.234 -1.341 RESID 52 (N): HA 4.415 4.415 4.448 -0.033 RESID 52 (N): C 176.434 176.434 176.956 -0.522 RESID 52 (N): CA 56.770 56.770 56.636 0.134 RESID 52 (N): CB 38.353 38.353 38.428 -0.075 RESID 52 (N): H 8.347 8.347 8.075 0.272 RESID 53 (A): N 122.291 122.291 122.516 -0.225 RESID 53 (A): HA 4.514 4.514 4.046 0.468 RESID 53 (A): C 180.689 180.689 179.666 1.023 RESID 53 (A): CA 54.901 54.901 55.026 -0.125 RESID 53 (A): CB 17.901 17.901 18.109 -0.208 RESID 53 (A): H 7.706 7.706 8.588 -0.882 RESID 54 (K): N 119.091 119.091 117.137 1.954 RESID 54 (K): HA 3.837 3.837 4.114 -0.277 RESID 54 (K): C 178.066 178.066 178.789 -0.723 RESID 54 (K): CA 60.306 60.306 58.732 1.574 RESID 54 (K): CB 32.088 32.088 32.312 -0.224 RESID 54 (K): H 8.375 8.375 7.649 0.726 RESID 55 (K): N 119.370 119.370 120.506 -1.136 RESID 55 (K): HA 3.873 3.873 3.984 -0.111 RESID 55 (K): C 179.819 179.819 179.268 0.551 RESID 55 (K): CA 60.286 60.286 59.239 1.047 RESID 55 (K): CB 31.990 31.990 32.211 -0.221 RESID 55 (K): H 8.259 8.259 7.765 0.494 RESID 56 (N): N 119.303 119.303 118.354 0.949 RESID 56 (N): HA 4.409 4.409 4.285 0.124 RESID 56 (N): C 178.899 178.899 177.023 1.876 RESID 56 (N): CA 55.740 55.740 55.704 0.036 RESID 56 (N): CB 37.103 37.103 38.243 -1.140 RESID 56 (N): H 8.235 8.235 8.067 0.168 RESID 57 (L): N 123.252 123.252 121.441 1.811 RESID 57 (L): HA 4.682 4.682 4.407 0.275 RESID 57 (L): C 178.541 178.541 178.896 -0.355 RESID 57 (L): CA 58.199 58.199 58.367 -0.168 RESID 57 (L): CB 42.626 42.626 41.411 1.215 RESID 57 (L): H 8.210 8.210 7.933 0.277 RESID 58 (E): N 118.795 118.795 117.549 1.246 RESID 58 (E): HA 4.003 4.003 3.983 0.020 RESID 58 (E): C 177.333 177.333 178.711 -1.378 RESID 58 (E): CA 61.145 61.145 59.250 1.895 RESID 58 (E): CB 30.312 30.312 28.697 1.615 RESID 58 (E): H 8.846 8.846 8.457 0.389 RESID 59 (K): N 118.325 118.325 120.323 -1.998 RESID 59 (K): HA 4.475 4.475 3.907 0.568 RESID 59 (K): C 178.428 178.428 178.578 -0.150 RESID 59 (K): CA 60.145 60.145 59.169 0.976 RESID 59 (K): CB 32.688 32.688 31.918 0.770 RESID 59 (K): H 8.373 8.373 7.474 0.899 RESID 60 (Y): N 119.345 119.345 117.547 1.798 RESID 60 (Y): HA 4.327 4.327 4.236 0.091 RESID 60 (Y): C 178.899 178.899 177.935 0.964 RESID 60 (Y): CA 62.394 62.394 60.363 2.031 RESID 60 (Y): CB 38.294 38.294 38.238 0.056 RESID 60 (Y): H 7.532 7.532 7.300 0.232 RESID 61 (F): N 118.931 118.931 120.379 -1.448 RESID 61 (F): HA 4.328 4.328 4.249 0.079 RESID 61 (F): C 178.450 178.450 177.120 1.330 RESID 61 (F): CA 62.394 62.394 61.494 0.900 RESID 61 (F): CB 37.923 37.923 39.199 -1.276 RESID 61 (F): H 8.607 8.607 8.091 0.516 RESID 62 (K): N 118.337 118.337 117.870 0.467 RESID 62 (K): HA 4.302 4.302 4.150 0.152 RESID 62 (K): C 178.333 178.333 177.876 0.457 RESID 62 (K): CA 59.311 59.311 58.664 0.647 RESID 62 (K): CB 32.849 32.849 32.373 0.476 RESID 62 (K): H 8.615 8.615 8.412 0.202 RESID 63 (E): N 116.360 116.360 117.809 -1.449 RESID 63 (E): HA 3.926 3.926 4.280 -0.354 RESID 63 (E): C 177.317 177.317 177.771 -0.454 RESID 63 (E): CA 58.316 58.316 57.797 0.519 RESID 63 (E): CB 29.356 29.356 30.613 -1.256 RESID 63 (E): H 7.547 7.547 7.785 -0.238 RESID 64 (H): N 113.580 113.580 116.686 -3.106 RESID 64 (H): HA 4.421 4.421 4.668 -0.247 RESID 64 (H): C 173.911 173.911 174.808 -0.897 RESID 64 (H): CA 58.082 58.082 55.180 2.902 RESID 64 (H): CB 31.835 31.835 30.349 1.486 RESID 64 (H): H 7.013 7.013 8.259 -1.246 RESID 65 (F): N 119.434 119.434 117.167 2.267 RESID 65 (F): HA 4.936 4.936 4.069 0.867 RESID 65 (F): C 175.232 175.232 174.894 0.338 RESID 65 (F): CA 57.223 57.223 59.402 -2.179 RESID 65 (F): CB 40.362 40.362 37.147 3.216 RESID 65 (F): H 8.340 8.340 8.263 0.077 RESID 66 (K): N 123.217 123.217 117.639 5.578 RESID 66 (K): HA 4.288 4.288 4.238 0.050 RESID 66 (K): C 177.685 177.685 175.106 2.579 RESID 66 (K): CA 58.798 58.798 56.025 2.773 RESID 66 (K): CB 32.473 32.473 35.166 -2.693 RESID 66 (K): H 8.590 8.590 7.725 0.865 RESID 67 (E): N 117.085 117.085 120.010 -2.925 RESID 67 (E): HA 4.361 4.361 4.277 0.084 RESID 67 (E): C 175.770 175.770 174.358 1.412 RESID 67 (E): CA 56.364 56.364 57.120 -0.756 RESID 67 (E): CB 29.103 29.103 29.211 -0.108 RESID 67 (E): H 8.969 8.969 8.242 0.727 RESID 68 (F): N 121.127 121.127 125.574 -4.447 RESID 68 (F): HA 4.272 4.272 4.649 -0.377 RESID 68 (F): C 173.621 173.621 174.450 -0.829 RESID 68 (F): CA 59.096 59.096 57.759 1.337 RESID 68 (F): CB 40.772 40.772 41.453 -0.681 RESID 68 (F): H 7.752 7.752 8.459 -0.707 RESID 69 (D): N 125.720 125.720 118.670 7.050 RESID 69 (D): HA 4.603 4.603 4.289 0.314 RESID 69 (D): C 173.387 173.387 174.777 -1.390 RESID 69 (D): CA 54.881 54.881 55.221 -0.340 RESID 69 (D): CB 41.806 41.806 41.106 0.700 RESID 69 (D): H 7.767 7.767 8.139 -0.372 RESID 70 (K): N 115.004 115.004 118.894 -3.890 RESID 70 (K): HA 4.449 4.449 4.595 -0.146 RESID 70 (K): C 175.841 175.841 174.920 0.921 RESID 70 (K): CA 55.486 55.486 54.975 0.511 RESID 70 (K): CB 34.781 34.781 36.674 -1.893 RESID 70 (K): H 7.305 7.305 8.199 -0.894 RESID 71 (I): N 122.809 122.809 119.263 3.546 RESID 71 (I): HA 4.709 4.709 4.409 0.300 RESID 71 (I): C 175.120 175.120 174.823 0.297 RESID 71 (I): CA 59.252 59.252 60.135 -0.883 RESID 71 (I): CB 39.302 39.302 40.676 -1.374 RESID 71 (I): H 9.522 9.522 8.388 1.134 RESID 72 (S): N 121.741 121.741 118.898 2.843 RESID 72 (S): HA 4.920 4.920 5.112 -0.192 RESID 72 (S): C 172.157 172.157 172.965 -0.808 RESID 72 (S): CA 57.730 57.730 56.729 1.001 RESID 72 (S): CB 65.634 65.634 65.837 -0.203 RESID 72 (S): H 8.760 8.760 8.166 0.594 RESID 73 (Y): N 118.245 118.245 117.036 1.209 RESID 73 (Y): HA 5.721 5.721 4.870 0.851 RESID 73 (Y): C 173.231 173.231 173.441 -0.210 RESID 73 (Y): CA 56.230 56.230 57.099 -0.869 RESID 73 (Y): CB 42.383 42.383 40.965 1.417 RESID 73 (Y): H 8.275 8.275 8.492 -0.217 RESID 74 (D): N 120.379 120.379 120.077 0.302 RESID 74 (D): HA 5.055 5.055 4.775 0.280 RESID 74 (D): C 174.827 174.827 173.856 0.971 RESID 74 (D): CA 53.601 53.601 53.296 0.305 RESID 74 (D): CB 45.640 45.640 44.871 0.769 RESID 74 (D): H 9.332 9.332 8.421 0.911 RESID 75 (I): HA 4.584 4.584 5.150 -0.566 RESID 75 (I): C 177.411 177.411 175.517 1.894 RESID 75 (I): CA 59.209 59.209 59.947 -0.738 RESID 75 (I): CB 40.768 40.768 42.173 -1.405 RESID 75 (I): H 7.501 7.501 8.370 -0.869 RESID 76 (S): N 117.836 117.836 118.282 -0.446 RESID 76 (S): HA 5.450 5.450 4.819 0.631 RESID 76 (S): C 173.767 173.767 172.846 0.921 RESID 76 (S): CA 57.758 57.758 57.933 -0.175 RESID 76 (S): CB 64.462 64.462 65.037 -0.575 RESID 76 (S): H 9.050 9.050 8.888 0.162 RESID 77 (T): N 117.435 117.435 110.764 6.671 RESID 77 (T): HA 4.959 4.959 4.087 0.872 RESID 77 (T): C 172.636 172.636 173.973 -1.337 RESID 77 (T): CA 58.870 58.870 62.483 -3.613 RESID 77 (T): CB 69.935 69.935 68.278 1.657 RESID 77 (T): H 8.601 8.601 8.264 0.337 RESID 78 (P): C 179.328 179.328 176.623 2.705 RESID 78 (P): CA 63.483 63.483 64.993 -1.510 RESID 78 (P): CB 32.162 32.162 31.811 0.351 RESID 79 (I): N 120.707 120.707 117.092 3.615 RESID 79 (I): HA 4.621 4.621 4.286 0.335 RESID 79 (I): C 177.212 177.212 175.348 1.864 RESID 79 (I): CA 65.921 65.921 60.081 5.840 RESID 79 (I): CB 37.468 37.468 36.380 1.088 RESID 79 (I): H 8.227 8.227 7.636 0.591 RESID 80 (N): N 118.168 118.168 118.195 -0.027 RESID 80 (N): HA 4.430 4.430 4.368 0.062 RESID 80 (N): C 178.172 178.172 173.601 4.571 RESID 80 (N): CA 56.763 56.763 54.205 2.558 RESID 80 (N): CB 38.087 38.087 37.973 0.114 RESID 80 (N): H 8.466 8.466 7.753 0.713 RESID 81 (F): N 129.059 129.059 121.202 7.857 RESID 81 (F): C 174.016 174.016 174.294 -0.278 RESID 81 (F): CA 54.819 54.819 57.357 -2.538 RESID 81 (F): CB 39.773 39.773 42.080 -2.307 RESID 81 (F): H 9.152 9.152 8.924 0.228 RESID 82 (L): N 124.640 124.640 127.243 -2.603 RESID 82 (L): HA 4.993 4.993 4.745 0.248 RESID 82 (L): C 173.695 173.695 175.002 -1.307 RESID 82 (L): CA 53.750 53.750 54.174 -0.424 RESID 82 (L): CB 44.936 44.936 42.661 2.275 RESID 82 (L): H 9.147 9.147 8.280 0.867 RESID 83 (C): N 126.066 126.066 125.663 0.403 RESID 83 (C): HA 5.238 5.238 4.514 0.724 RESID 83 (C): C 173.733 173.733 173.780 -0.047 RESID 83 (C): CA 56.361 56.361 58.476 -2.115 RESID 83 (C): CB 28.374 28.374 27.427 0.947 RESID 83 (C): H 9.065 9.065 8.325 0.740 RESID 84 (I): N 126.110 126.110 125.919 0.191 RESID 84 (I): HA 4.359 4.359 4.148 0.211 RESID 84 (I): C 174.745 174.745 174.618 0.127 RESID 84 (I): CA 60.519 60.519 61.376 -0.857 RESID 84 (I): CB 40.358 40.358 39.369 0.989 RESID 84 (I): H 9.426 9.426 8.155 1.271 RESID 85 (F): N 126.315 126.315 126.860 -0.545 RESID 85 (F): HA 5.019 5.019 4.914 0.105 RESID 85 (F): C 175.358 175.358 175.021 0.337 RESID 85 (F): CA 57.731 57.731 56.499 1.232 RESID 85 (F): CB 38.742 38.742 40.630 -1.888 RESID 85 (F): H 8.337 8.337 8.043 0.294 RESID 86 (I): N 126.561 126.561 125.286 1.275 RESID 86 (I): HA 4.903 4.903 4.839 0.064 RESID 86 (I): C 173.967 173.967 173.607 0.360 RESID 86 (I): CA 55.386 55.386 57.154 -1.768 RESID 86 (I): CB 38.811 38.811 40.900 -2.089 RESID 86 (I): H 9.161 9.161 8.651 0.510 RESID 87 (P): HA 5.022 5.022 4.808 0.214 RESID 87 (P): C 177.938 177.938 175.699 2.239 RESID 87 (P): CA 62.508 62.508 62.746 -0.238 RESID 87 (P): CB 32.534 32.534 31.478 1.056 RESID 88 (T): N 113.282 113.282 119.106 -5.824 RESID 88 (T): HA 4.486 4.486 4.617 -0.131 RESID 88 (T): C 176.082 176.082 173.131 2.951 RESID 88 (T): CA 60.306 60.306 62.055 -1.749 RESID 88 (T): CB 66.727 66.727 72.919 -6.192 RESID 88 (T): H 8.003 8.003 8.344 -0.341 RESID 89 (L): N 122.317 122.317 124.482 -2.165 RESID 89 (L): HA 4.009 4.009 4.669 -0.660 RESID 89 (L): C 175.776 175.776 176.929 -1.153 RESID 89 (L): CA 53.969 53.969 54.188 -0.219 RESID 89 (L): CB 41.996 41.996 43.248 -1.252 RESID 89 (L): H 7.822 7.822 8.739 -0.917 RESID 90 (F): N 114.801 114.801 119.498 -4.697 RESID 90 (F): HA 5.560 5.560 4.246 1.314 RESID 90 (F): C 175.869 175.869 174.278 1.591 RESID 90 (F): CA 55.096 55.096 58.537 -3.441 RESID 90 (F): CB 40.107 40.107 38.507 1.600 RESID 90 (F): H 7.110 7.110 7.708 -0.598 RESID 91 (D): N 127.244 127.244 124.852 2.392 RESID 91 (D): HA 4.557 4.557 4.229 0.328 RESID 91 (D): C 175.684 175.684 175.554 0.130 RESID 91 (D): CA 52.969 52.969 54.199 -1.230 RESID 91 (D): CB 42.216 42.216 41.231 0.985 RESID 91 (D): H 9.852 9.852 8.219 1.633 RESID 92 (M): N 113.730 113.730 122.038 -8.308 RESID 92 (M): HA 4.278 4.278 4.337 -0.059 RESID 92 (M): C 177.571 177.571 176.111 1.460 RESID 92 (M): CA 58.815 58.815 55.242 3.573 RESID 92 (M): CB 32.010 32.010 32.188 -0.178 RESID 92 (M): H 8.574 8.574 8.107 0.467 RESID 93 (N): N 115.175 115.175 121.570 -6.395 RESID 93 (N): HA 4.749 4.749 4.327 0.422 RESID 93 (N): C 176.300 176.300 174.206 2.094 RESID 93 (N): CA 55.193 55.193 54.295 0.898 RESID 93 (N): CB 39.426 39.426 38.502 0.924 RESID 93 (N): H 8.576 8.576 8.940 -0.364 RESID 94 (N): N 119.005 119.005 115.300 3.705 RESID 94 (N): HA 5.191 5.191 3.402 1.789 RESID 94 (N): C 177.230 177.230 174.412 2.818 RESID 94 (N): CA 52.631 52.631 54.328 -1.697 RESID 94 (N): CB 38.093 38.093 37.408 0.685 RESID 94 (N): H 8.049 8.049 7.779 0.270 RESID 95 (M): N 117.771 117.771 111.828 5.943 RESID 95 (M): HA 4.048 4.048 4.703 -0.655 RESID 95 (M): C 178.005 178.005 175.758 2.247 RESID 95 (M): CA 58.275 58.275 56.945 1.330 RESID 95 (M): CB 32.327 32.327 33.953 -1.626 RESID 95 (M): H 7.489 7.489 7.791 -0.302 RESID 96 (D): N 115.629 115.629 119.909 -4.280 RESID 96 (D): HA 4.603 4.603 4.567 0.036 RESID 96 (D): C 175.593 175.593 175.517 0.076 RESID 96 (D): CA 54.940 54.940 56.053 -1.113 RESID 96 (D): CB 39.445 39.445 39.726 -0.281 RESID 96 (D): H 7.777 7.777 8.670 -0.893 RESID 97 (L): N 116.343 116.343 109.336 7.007 RESID 97 (L): HA 4.617 4.617 4.003 0.614 RESID 97 (L): C 174.835 174.835 176.242 -1.407 RESID 97 (L): CA 54.433 54.433 55.879 -1.446 RESID 97 (L): CB 39.082 39.082 39.844 -0.762 RESID 97 (L): H 8.027 8.027 7.858 0.169 RESID 98 (L): N 118.769 118.769 120.515 -1.746 RESID 98 (L): HA 3.364 3.364 4.185 -0.821 RESID 98 (L): C 177.586 177.586 178.507 -0.921 RESID 98 (L): CA 57.219 57.219 56.178 1.041 RESID 98 (L): CB 39.100 39.100 41.370 -2.270 RESID 98 (L): H 7.798 7.798 7.811 -0.013 RESID 99 (K): N 117.567 117.567 117.478 0.089 RESID 99 (K): HA 3.416 3.416 3.945 -0.529 RESID 99 (K): C 177.639 177.639 178.946 -1.307 RESID 99 (K): CA 60.833 60.833 59.347 1.486 RESID 99 (K): CB 32.044 32.044 31.798 0.246 RESID 99 (K): H 7.603 7.603 8.336 -0.733 RESID 100 (Q): N 114.564 114.564 119.018 -4.454 RESID 100 (Q): HA 3.812 3.812 4.124 -0.312 RESID 100 (Q): C 178.165 178.165 177.537 0.628 RESID 100 (Q): CA 58.784 58.784 58.789 -0.005 RESID 100 (Q): CB 27.483 27.483 28.715 -1.232 RESID 100 (Q): H 7.625 7.625 7.546 0.079 RESID 101 (A): N 121.499 121.499 123.255 -1.756 RESID 101 (A): HA 3.288 3.288 3.955 -0.667 RESID 101 (A): C 178.865 178.865 179.672 -0.807 RESID 101 (A): CA 54.964 54.964 55.463 -0.499 RESID 101 (A): CB 17.861 17.861 18.502 -0.640 RESID 101 (A): H 7.355 7.355 8.057 -0.702 RESID 102 (L): N 115.061 115.061 114.502 0.559 RESID 102 (L): HA 4.766 4.766 4.177 0.589 RESID 102 (L): C 179.324 179.324 178.701 0.623 RESID 102 (L): CA 57.496 57.496 57.862 -0.366 RESID 102 (L): CB 41.728 41.728 41.473 0.255 RESID 102 (L): H 7.941 7.941 7.729 0.212 RESID 103 (L): N 115.920 115.920 120.110 -4.190 RESID 103 (L): HA 4.837 4.837 4.191 0.646 RESID 103 (L): C 178.500 178.500 179.375 -0.875 RESID 103 (L): CA 54.889 54.889 57.589 -2.700 RESID 103 (L): CB 43.766 43.766 42.175 1.591 RESID 103 (L): H 8.266 8.266 7.341 0.925 RESID 105 (L): HA 4.635 4.635 4.168 0.467 RESID 105 (L): C 175.743 175.743 178.385 -2.642 RESID 105 (L): CA 58.097 58.097 58.230 -0.133 RESID 105 (L): CB 38.778 38.778 41.085 -2.307 RESID 106 (H): N 122.167 122.167 119.170 2.997 RESID 106 (H): HA 4.266 4.266 4.270 -0.004 RESID 106 (H): CA 57.114 57.114 59.821 -2.707 RESID 106 (H): CB 30.125 30.125 30.764 -0.639 RESID 106 (H): H 8.252 8.252 7.763 0.489 RESID 107 (N): C 179.694 179.694 178.129 1.565 RESID 107 (N): CA 58.331 58.331 56.127 2.204 RESID 107 (N): CB 41.997 41.997 37.879 4.118 RESID 108 (D): N 122.462 122.462 120.451 2.011 RESID 108 (D): C 179.328 179.328 176.818 2.510 RESID 108 (D): CA 57.689 57.689 56.579 1.110 RESID 108 (D): CB 42.040 42.040 40.774 1.266 RESID 108 (D): H 8.174 8.174 7.869 0.305 RESID 109 (L): N 115.664 115.664 116.764 -1.100 RESID 109 (L): HA 4.852 4.852 4.360 0.492 RESID 109 (L): C 178.510 178.510 177.433 1.077 RESID 109 (L): CA 55.154 55.154 54.710 0.444 RESID 109 (L): CB 44.148 44.148 42.541 1.607 RESID 109 (L): H 8.380 8.380 7.396 0.984 RESID 110 (H): N 118.905 118.905 118.699 0.206 RESID 110 (H): HA 3.910 3.910 4.232 -0.322 RESID 110 (H): C 176.152 176.152 176.084 0.068 RESID 110 (H): CA 61.012 61.012 58.824 2.188 RESID 110 (H): CB 28.112 28.112 30.200 -2.088 RESID 110 (H): H 8.518 8.518 7.855 0.663 RESID 111 (E): N 117.923 117.923 116.910 1.013 RESID 111 (E): HA 3.731 3.731 4.286 -0.555 RESID 111 (E): C 176.596 176.596 176.715 -0.119 RESID 111 (E): CA 58.394 58.394 58.281 0.113 RESID 111 (E): CB 29.044 29.044 30.875 -1.831 RESID 111 (E): H 8.018 8.018 8.367 -0.349 RESID 112 (Y): N 114.607 114.607 114.385 0.222 RESID 112 (Y): HA 4.437 4.437 4.324 0.113 RESID 112 (Y): C 174.448 174.448 173.684 0.764 RESID 112 (Y): CA 57.772 57.772 58.579 -0.807 RESID 112 (Y): CB 39.987 39.987 39.900 0.087 RESID 112 (Y): H 7.905 7.905 8.330 -0.425 RESID 113 (V): N 118.003 118.003 121.388 -3.385 RESID 113 (V): HA 4.106 4.106 4.023 0.083 RESID 113 (V): C 175.134 175.134 175.666 -0.532 RESID 113 (V): CA 62.687 62.687 62.891 -0.204 RESID 113 (V): CB 34.228 34.228 32.380 1.848 RESID 113 (V): H 6.976 6.976 7.906 -0.930 N HA C CA CB H RESID 28 (K): -7.358 0.661 0.124 -0.099 1.899 -0.213 RESID 29 (Q): -2.601 0.042 0.290 0.905 -0.549 0.923 RESID 30 (E): 2.251 -0.521 -1.589 0.720 -0.953 0.692 RESID 31 (L): 5.628 -0.392 -4.223 -0.390 -2.024 0.754 RESID 32 (I): -2.518 1.396 0.374 -2.230 -0.886 0.271 RESID 33 (L): ----- -0.768 4.531 4.434 -3.221 ----- RESID 34 (V): 3.180 -0.287 3.327 4.873 5.417 -0.472 RESID 35 (L): -0.393 -0.207 -0.593 3.726 -0.912 -0.301 RESID 36 (K): -11.007 ----- 2.190 1.452 0.041 -1.255 RESID 37 (G): 4.326 ----- 1.965 2.689 ----- 0.806 RESID 38 (E): -2.695 0.196 1.022 0.735 -1.374 0.211 RESID 39 (L): -4.867 -0.257 0.069 0.488 2.875 -1.184 RESID 40 (D): 0.337 -0.071 2.447 -1.113 -2.204 0.602 RESID 41 (L): 3.470 -0.369 -1.845 1.528 -2.337 0.523 RESID 42 (H): -7.835 0.041 1.131 -1.829 -0.287 -0.491 RESID 43 (S): 2.064 -0.150 0.533 -0.075 1.168 -0.557 RESID 44 (K): -3.322 ----- -0.017 1.446 -2.556 0.162 RESID 45 (N): 0.986 0.104 0.716 -0.143 0.623 0.176 RESID 46 (M): 0.007 0.116 1.110 -3.492 -2.133 -0.745 RESID 47 (K): 2.686 -0.023 1.267 0.916 -0.249 0.242 RESID 48 (N): -0.885 -0.568 0.127 0.235 -0.112 0.079 RESID 49 (V): 1.638 0.009 -1.328 1.431 1.510 0.495 RESID 50 (I): -0.152 0.848 1.637 -7.487 2.873 0.592 RESID 51 (N): -0.972 -0.453 0.837 0.480 0.450 0.078 RESID 52 (N): -1.341 -0.033 -0.522 0.134 -0.075 0.272 RESID 53 (A): -0.225 0.468 1.023 -0.125 -0.208 -0.882 RESID 54 (K): 1.954 -0.277 -0.723 1.574 -0.224 0.726 RESID 55 (K): -1.136 -0.111 0.551 1.047 -0.221 0.494 RESID 56 (N): 0.949 0.124 1.876 0.036 -1.140 0.168 RESID 57 (L): 1.811 0.275 -0.355 -0.168 1.215 0.277 RESID 58 (E): 1.246 0.020 -1.378 1.895 1.615 0.389 RESID 59 (K): -1.998 0.568 -0.150 0.976 0.770 0.899 RESID 60 (Y): 1.798 0.091 0.964 2.031 0.056 0.232 RESID 61 (F): -1.448 0.079 1.330 0.900 -1.276 0.516 RESID 62 (K): 0.467 0.152 0.457 0.647 0.476 0.202 RESID 63 (E): -1.449 -0.354 -0.454 0.519 -1.256 -0.238 RESID 64 (H): -3.106 -0.247 -0.897 2.902 1.486 -1.246 RESID 65 (F): 2.267 0.867 0.338 -2.179 3.216 0.077 RESID 66 (K): 5.578 0.050 2.579 2.773 -2.693 0.865 RESID 67 (E): -2.925 0.084 1.412 -0.756 -0.108 0.727 RESID 68 (F): -4.447 -0.377 -0.829 1.337 -0.681 -0.707 RESID 69 (D): 7.050 0.314 -1.390 -0.340 0.700 -0.372 RESID 70 (K): -3.890 -0.146 0.921 0.511 -1.893 -0.894 RESID 71 (I): 3.546 0.300 0.297 -0.883 -1.374 1.134 RESID 72 (S): 2.843 -0.192 -0.808 1.001 -0.203 0.594 RESID 73 (Y): 1.209 0.851 -0.210 -0.869 1.417 -0.217 RESID 74 (D): 0.302 0.280 0.971 0.305 0.769 0.911 RESID 75 (I): ----- -0.566 1.894 -0.738 -1.405 -0.869 RESID 76 (S): -0.446 0.631 0.921 -0.175 -0.575 0.162 RESID 77 (T): 6.671 0.872 -1.337 -3.613 1.657 0.337 RESID 78 (P): ----- ----- 2.705 -1.510 0.351 ----- RESID 79 (I): 3.615 0.335 1.864 5.840 1.088 0.591 RESID 80 (N): -0.027 0.062 4.571 2.558 0.114 0.713 RESID 81 (F): 7.857 ----- -0.278 -2.538 -2.307 0.228 RESID 82 (L): -2.603 0.248 -1.307 -0.424 2.275 0.867 RESID 83 (C): 0.403 0.724 -0.047 -2.115 0.947 0.740 RESID 84 (I): 0.191 0.211 0.127 -0.857 0.989 1.271 RESID 85 (F): -0.545 0.105 0.337 1.232 -1.888 0.294 RESID 86 (I): 1.275 0.064 0.360 -1.768 -2.089 0.510 RESID 87 (P): ----- 0.214 2.239 -0.238 1.056 ----- RESID 88 (T): -5.824 -0.131 2.951 -1.749 -6.192 -0.341 RESID 89 (L): -2.165 -0.660 -1.153 -0.219 -1.252 -0.917 RESID 90 (F): -4.697 1.314 1.591 -3.441 1.600 -0.598 RESID 91 (D): 2.392 0.328 0.130 -1.230 0.985 1.633 RESID 92 (M): -8.308 -0.059 1.460 3.573 -0.178 0.467 RESID 93 (N): -6.395 0.422 2.094 0.898 0.924 -0.364 RESID 94 (N): 3.705 1.789 2.818 -1.697 0.685 0.270 RESID 95 (M): 5.943 -0.655 2.247 1.330 -1.626 -0.302 RESID 96 (D): -4.280 0.036 0.076 -1.113 -0.281 -0.893 RESID 97 (L): 7.007 0.614 -1.407 -1.446 -0.762 0.169 RESID 98 (L): -1.746 -0.821 -0.921 1.041 -2.270 -0.013 RESID 99 (K): 0.089 -0.529 -1.307 1.486 0.246 -0.733 RESID 100 (Q): -4.454 -0.312 0.628 -0.005 -1.232 0.079 RESID 101 (A): -1.756 -0.667 -0.807 -0.499 -0.640 -0.702 RESID 102 (L): 0.559 0.589 0.623 -0.366 0.255 0.212 RESID 103 (L): -4.190 0.646 -0.875 -2.700 1.591 0.925 RESID 105 (L): ----- 0.467 -2.642 -0.133 -2.307 ----- RESID 106 (H): 2.997 -0.004 ----- -2.707 -0.639 0.489 RESID 107 (N): ----- ----- 1.565 2.204 4.118 ----- RESID 108 (D): 2.011 ----- 2.510 1.110 1.266 0.305 RESID 109 (L): -1.100 0.492 1.077 0.444 1.607 0.984 RESID 110 (H): 0.206 -0.322 0.068 2.188 -2.088 0.663 RESID 111 (E): 1.013 -0.555 -0.119 0.113 -1.831 -0.349 RESID 112 (Y): 0.222 0.113 0.764 -0.807 0.087 -0.425 RESID 113 (V): -3.385 0.083 -0.532 -0.204 1.848 -0.930 DATA CS_STAT_INFO N RMS: 3.670 ppm Count: 79 Average Difference: 0.187 +/- 3.689 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 79 Average Difference: -0.095 +/- 0.497 ppm DATA CS_STAT_INFO C RMS: 1.587 ppm Count: 85 Average Difference: -0.521 +/- 1.508 ppm DATA CS_STAT_INFO CA RMS: 1.975 ppm Count: 86 Average Difference: -0.165 +/- 1.980 ppm DATA CS_STAT_INFO CB RMS: 1.750 ppm Count: 85 Average Difference: 0.077 +/- 1.758 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 80 Average Difference: -0.122 +/- 0.640 ppm