For BMRB entry 25536: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 121.842 -1.174 RESID 24 (I): HA 4.147 4.147 3.995 0.152 RESID 24 (I): C 175.650 175.650 175.933 -0.283 RESID 24 (I): CA 61.342 61.342 62.094 -0.752 RESID 24 (I): CB 39.067 39.067 38.238 0.829 RESID 24 (I): H 8.119 8.119 8.699 -0.580 RESID 25 (N): N 122.032 122.032 115.896 6.136 RESID 25 (N): HA 4.704 4.704 4.365 0.339 RESID 25 (N): C 174.775 174.775 173.889 0.886 RESID 25 (N): CA 53.730 53.730 53.610 0.120 RESID 25 (N): CB 39.406 39.406 37.420 1.986 RESID 25 (N): H 8.446 8.446 8.666 -0.220 RESID 26 (Q): N 118.655 118.655 117.385 1.270 RESID 26 (Q): HA 4.587 4.587 4.764 -0.177 RESID 26 (Q): C 175.291 175.291 174.282 1.009 RESID 26 (Q): CA 55.702 55.702 54.772 0.930 RESID 26 (Q): CB 32.258 32.258 32.284 -0.026 RESID 26 (Q): H 8.215 8.215 7.738 0.477 RESID 27 (V): N 113.749 113.749 120.752 -7.003 RESID 27 (V): HA 4.867 4.867 4.280 0.587 RESID 27 (V): C 173.900 173.900 174.750 -0.850 RESID 27 (V): CA 59.116 59.116 60.836 -1.720 RESID 27 (V): CB 36.104 36.104 33.789 2.315 RESID 27 (V): H 9.417 9.417 8.407 1.010 RESID 28 (R): N 121.515 121.515 125.910 -4.395 RESID 28 (R): HA 5.457 5.457 5.075 0.382 RESID 28 (R): C 175.090 175.090 175.108 -0.018 RESID 28 (R): CA 52.571 52.571 53.501 -0.930 RESID 28 (R): CB 33.674 33.674 31.197 2.478 RESID 28 (R): H 8.901 8.901 8.584 0.317 RESID 29 (P): HA 4.995 4.995 4.440 0.555 RESID 29 (P): CA 62.052 62.052 62.342 -0.290 RESID 29 (P): CB 32.261 32.261 32.856 -0.595 RESID 30 (K): N 121.291 121.291 119.415 1.876 RESID 30 (K): HA 4.201 4.201 4.144 0.057 RESID 30 (K): C 177.557 177.557 178.492 -0.935 RESID 30 (K): CA 57.722 57.722 56.132 1.590 RESID 30 (K): CB 33.995 33.995 33.541 0.454 RESID 30 (K): H 8.476 8.476 8.513 -0.037 RESID 31 (L): N 121.578 121.578 123.560 -1.982 RESID 31 (L): HA 4.055 4.055 4.107 -0.052 RESID 31 (L): C 174.261 174.261 176.874 -2.613 RESID 31 (L): CA 60.196 60.196 59.893 0.303 RESID 31 (L): CB 39.850 39.850 38.605 1.245 RESID 31 (L): H 8.584 8.584 8.890 -0.306 RESID 32 (P): HA 4.133 4.133 4.235 -0.102 RESID 32 (P): CA 66.578 66.578 65.671 0.907 RESID 32 (P): CB 31.477 31.477 31.256 0.221 RESID 33 (L): N 113.190 113.190 119.448 -6.258 RESID 33 (L): HA 3.975 3.975 4.250 -0.275 RESID 33 (L): C 177.726 177.726 178.059 -0.333 RESID 33 (L): CA 56.140 56.140 56.360 -0.220 RESID 33 (L): CB 41.847 41.847 41.398 0.449 RESID 33 (L): H 6.605 6.605 7.582 -0.977 RESID 34 (L): N 121.683 121.683 120.890 0.793 RESID 34 (L): HA 3.382 3.382 3.878 -0.496 RESID 34 (L): C 177.321 177.321 178.654 -1.333 RESID 34 (L): CA 58.237 58.237 58.227 0.010 RESID 34 (L): CB 41.911 41.911 40.847 1.064 RESID 34 (L): H 8.399 8.399 8.721 -0.322 RESID 35 (K): N 114.524 114.524 118.755 -4.231 RESID 35 (K): HA 3.793 3.793 3.985 -0.192 RESID 35 (K): C 180.207 180.207 178.902 1.305 RESID 35 (K): CA 60.071 60.071 59.504 0.567 RESID 35 (K): CB 32.469 32.469 31.935 0.534 RESID 35 (K): H 7.940 7.940 8.278 -0.338 RESID 36 (I): N 119.857 119.857 119.536 0.321 RESID 36 (I): HA 3.304 3.304 3.630 -0.326 RESID 36 (I): C 176.418 176.418 177.873 -1.455 RESID 36 (I): CA 64.480 64.480 63.651 0.829 RESID 36 (I): CB 37.604 37.604 36.654 0.950 RESID 36 (I): H 6.742 6.742 7.405 -0.663 RESID 37 (L): N 116.695 116.695 119.592 -2.897 RESID 37 (L): HA 3.522 3.522 3.891 -0.369 RESID 37 (L): C 180.263 180.263 179.616 0.647 RESID 37 (L): CA 58.280 58.280 58.051 0.229 RESID 37 (L): CB 39.138 39.138 40.723 -1.585 RESID 37 (L): H 7.595 7.595 7.649 -0.054 RESID 38 (H): N 117.829 117.829 117.979 -0.150 RESID 38 (H): HA 4.682 4.682 4.225 0.457 RESID 38 (H): C 180.133 180.133 178.088 2.045 RESID 38 (H): CA 57.291 57.291 58.804 -1.513 RESID 38 (H): CB 31.411 31.411 30.290 1.121 RESID 38 (H): H 8.955 8.955 8.752 0.203 RESID 39 (A): N 124.006 124.006 121.818 2.188 RESID 39 (A): HA 4.246 4.246 4.215 0.031 RESID 39 (A): C 178.835 178.835 178.576 0.259 RESID 39 (A): CA 55.085 55.085 54.534 0.551 RESID 39 (A): CB 18.111 18.111 18.463 -0.352 RESID 39 (A): H 7.945 7.945 8.338 -0.393 RESID 40 (A): N 118.201 118.201 119.179 -0.978 RESID 40 (A): HA 4.421 4.421 4.393 0.028 RESID 40 (A): C 176.261 176.261 178.046 -1.785 RESID 40 (A): CA 52.136 52.136 52.573 -0.437 RESID 40 (A): CB 21.112 21.112 20.162 0.950 RESID 40 (A): H 7.665 7.665 7.721 -0.056 RESID 41 (G): N 103.920 103.920 107.456 -3.536 RESID 41 (G): C 174.412 174.412 174.281 0.131 RESID 41 (G): CA 44.967 44.967 44.708 0.259 RESID 41 (G): H 7.683 7.683 7.688 -0.005 RESID 42 (A): N 123.582 123.582 121.953 1.629 RESID 42 (A): HA 3.635 3.635 3.363 0.272 RESID 42 (A): C 175.772 175.772 177.227 -1.455 RESID 42 (A): CA 52.680 52.680 51.719 0.961 RESID 42 (A): CB 19.356 19.356 18.860 0.496 RESID 42 (A): H 7.578 7.578 7.531 0.047 RESID 43 (Q): N 116.996 116.996 123.934 -6.938 RESID 43 (Q): HA 4.349 4.349 4.465 -0.116 RESID 43 (Q): C 175.528 175.528 175.712 -0.184 RESID 43 (Q): CA 54.651 54.651 55.572 -0.921 RESID 43 (Q): CB 32.414 32.414 29.075 3.339 RESID 43 (Q): H 8.481 8.481 8.403 0.078 RESID 44 (G): N 108.128 108.128 106.583 1.545 RESID 44 (G): C 173.892 173.892 172.476 1.416 RESID 44 (G): CA 44.698 44.698 45.338 -0.640 RESID 44 (G): H 8.510 8.510 7.825 0.685 RESID 45 (E): N 114.113 114.113 119.277 -5.164 RESID 45 (E): HA 4.608 4.608 4.434 0.174 RESID 45 (E): C 174.007 174.007 174.462 -0.455 RESID 45 (E): CA 56.829 56.829 55.715 1.114 RESID 45 (E): CB 33.051 33.051 31.316 1.735 RESID 45 (E): H 8.245 8.245 8.275 -0.030 RESID 46 (M): N 115.322 115.322 117.768 -2.446 RESID 46 (M): HA 5.051 5.051 4.333 0.718 RESID 46 (M): C 174.637 174.637 173.985 0.652 RESID 46 (M): CA 54.264 54.264 54.285 -0.021 RESID 46 (M): CB 35.854 35.854 34.697 1.157 RESID 46 (M): H 6.872 6.872 6.906 -0.034 RESID 47 (F): N 119.008 119.008 118.473 0.535 RESID 47 (F): HA 5.094 5.094 5.150 -0.056 RESID 47 (F): C 175.742 175.742 174.836 0.906 RESID 47 (F): CA 57.338 57.338 55.995 1.343 RESID 47 (F): CB 46.912 46.912 40.922 5.990 RESID 47 (F): H 8.623 8.623 8.921 -0.298 RESID 48 (T): N 110.544 110.544 111.841 -1.297 RESID 48 (T): HA 4.990 4.990 4.668 0.322 RESID 48 (T): C 176.666 176.666 175.945 0.721 RESID 48 (T): CA 61.095 61.095 60.070 1.025 RESID 48 (T): CB 71.136 71.136 71.023 0.113 RESID 48 (T): H 9.108 9.108 9.284 -0.176 RESID 49 (V): N 121.588 121.588 121.313 0.275 RESID 49 (V): HA 3.381 3.381 3.542 -0.161 RESID 49 (V): C 177.726 177.726 177.526 0.200 RESID 49 (V): CA 68.241 68.241 67.155 1.086 RESID 49 (V): CB 31.555 31.555 31.533 0.022 RESID 49 (V): H 9.044 9.044 9.051 -0.007 RESID 50 (K): N 118.341 118.341 116.563 1.778 RESID 50 (K): HA 3.959 3.959 4.062 -0.103 RESID 50 (K): C 180.060 180.060 177.984 2.076 RESID 50 (K): CA 60.356 60.356 58.774 1.582 RESID 50 (K): CB 32.839 32.839 31.687 1.152 RESID 50 (K): H 8.132 8.132 8.461 -0.329 RESID 51 (E): N 119.521 119.521 120.189 -0.668 RESID 51 (E): HA 4.046 4.046 3.942 0.104 RESID 51 (E): C 178.583 178.583 178.472 0.111 RESID 51 (E): CA 59.903 59.903 58.971 0.932 RESID 51 (E): CB 31.456 31.456 30.110 1.346 RESID 51 (E): H 7.877 7.877 7.427 0.450 RESID 52 (V): N 119.044 119.044 117.421 1.623 RESID 52 (V): HA 3.250 3.250 3.486 -0.236 RESID 52 (V): C 177.546 177.546 178.072 -0.526 RESID 52 (V): CA 67.901 67.901 65.680 2.221 RESID 52 (V): CB 31.377 31.377 31.720 -0.343 RESID 52 (V): H 8.245 8.245 8.461 -0.216 RESID 53 (M): N 114.669 114.669 116.472 -1.803 RESID 53 (M): HA 4.198 4.198 4.120 0.078 RESID 53 (M): C 178.699 178.699 177.343 1.356 RESID 53 (M): CA 57.748 57.748 57.309 0.439 RESID 53 (M): CB 32.680 32.680 31.279 1.401 RESID 53 (M): H 8.188 8.188 8.098 0.090 RESID 54 (H): N 118.909 118.909 120.616 -1.707 RESID 54 (H): HA 4.117 4.117 4.168 -0.051 RESID 54 (H): C 178.675 178.675 177.005 1.670 RESID 54 (H): CA 60.272 60.272 60.413 -0.142 RESID 54 (H): CB 30.597 30.597 29.779 0.819 RESID 54 (H): H 8.091 8.091 7.441 0.650 RESID 55 (Y): N 116.769 116.769 116.945 -0.176 RESID 55 (Y): HA 3.852 3.852 4.195 -0.343 RESID 55 (Y): C 177.794 177.794 177.840 -0.046 RESID 55 (Y): CA 63.717 63.717 60.766 2.951 RESID 55 (Y): CB 39.129 39.129 37.157 1.972 RESID 55 (Y): H 8.468 8.468 7.399 1.069 RESID 56 (L): N 120.819 120.819 120.213 0.606 RESID 56 (L): HA 3.809 3.809 3.929 -0.120 RESID 56 (L): C 178.484 178.484 179.095 -0.611 RESID 56 (L): CA 58.622 58.622 57.533 1.089 RESID 56 (L): CB 42.581 42.581 41.147 1.435 RESID 56 (L): H 8.455 8.455 7.331 1.124 RESID 57 (G): N 104.896 104.896 106.978 -2.082 RESID 57 (G): C 175.647 175.647 175.754 -0.107 RESID 57 (G): CA 47.239 47.239 47.232 0.007 RESID 57 (G): H 7.691 7.691 7.863 -0.172 RESID 58 (Q): N 119.080 119.080 121.940 -2.860 RESID 58 (Q): HA 3.812 3.812 3.975 -0.163 RESID 58 (Q): C 177.429 177.429 177.772 -0.343 RESID 58 (Q): CA 58.678 58.678 58.550 0.128 RESID 58 (Q): CB 28.875 28.875 28.333 0.542 RESID 58 (Q): H 7.704 7.704 7.846 -0.142 RESID 59 (Y): N 120.995 120.995 122.402 -1.407 RESID 59 (Y): HA 3.804 3.804 4.185 -0.381 RESID 59 (Y): C 176.215 176.215 177.572 -1.357 RESID 59 (Y): CA 62.565 62.565 62.205 0.360 RESID 59 (Y): CB 38.619 38.619 38.680 -0.061 RESID 59 (Y): H 8.500 8.500 8.202 0.298 RESID 60 (I): N 116.532 116.532 119.410 -2.878 RESID 60 (I): HA 3.303 3.303 3.625 -0.322 RESID 60 (I): C 177.952 177.952 178.223 -0.271 RESID 60 (I): CA 65.547 65.547 65.374 0.173 RESID 60 (I): CB 38.431 38.431 38.073 0.358 RESID 60 (I): H 7.585 7.585 8.706 -1.121 RESID 61 (M): N 115.556 115.556 119.371 -3.815 RESID 61 (M): HA 4.547 4.547 4.348 0.199 RESID 61 (M): C 180.579 180.579 177.939 2.640 RESID 61 (M): CA 57.563 57.563 58.331 -0.768 RESID 61 (M): CB 31.473 31.473 32.556 -1.083 RESID 61 (M): H 7.707 7.707 8.007 -0.300 RESID 62 (V): N 120.872 120.872 119.324 1.548 RESID 62 (V): HA 3.828 3.828 3.666 0.162 RESID 62 (V): C 178.786 178.786 177.708 1.078 RESID 62 (V): CA 66.112 66.112 65.050 1.062 RESID 62 (V): CB 31.991 31.991 31.857 0.134 RESID 62 (V): H 9.009 9.009 8.226 0.783 RESID 63 (K): N 116.652 116.652 117.267 -0.615 RESID 63 (K): HA 4.057 4.057 4.098 -0.041 RESID 63 (K): C 174.784 174.784 176.039 -1.255 RESID 63 (K): CA 56.083 56.083 55.652 0.431 RESID 63 (K): CB 31.461 31.461 32.037 -0.576 RESID 63 (K): H 7.812 7.812 8.148 -0.336 RESID 64 (Q): N 115.445 115.445 114.922 0.523 RESID 64 (Q): HA 3.606 3.606 3.711 -0.105 RESID 64 (Q): C 175.550 175.550 174.944 0.606 RESID 64 (Q): CA 56.979 56.979 56.291 0.688 RESID 64 (Q): CB 26.248 26.248 25.297 0.951 RESID 64 (Q): H 7.642 7.642 7.993 -0.351 RESID 65 (L): N 115.724 115.724 116.844 -1.120 RESID 65 (L): HA 4.457 4.457 4.304 0.153 RESID 65 (L): C 175.979 175.979 176.664 -0.685 RESID 65 (L): CA 54.654 54.654 54.409 0.245 RESID 65 (L): CB 41.950 41.950 42.279 -0.329 RESID 65 (L): H 8.097 8.097 7.336 0.761 RESID 66 (Y): N 112.953 112.953 114.907 -1.954 RESID 66 (Y): HA 5.292 5.292 4.866 0.426 RESID 66 (Y): C 173.941 173.941 175.572 -1.631 RESID 66 (Y): CA 54.629 54.629 54.606 0.023 RESID 66 (Y): CB 39.748 39.748 39.366 0.382 RESID 66 (Y): H 6.856 6.856 6.591 0.265 RESID 67 (D): N 122.196 122.196 120.824 1.372 RESID 67 (D): HA 4.438 4.438 4.730 -0.292 RESID 67 (D): C 176.779 176.779 177.641 -0.862 RESID 67 (D): CA 53.980 53.980 53.533 0.447 RESID 67 (D): CB 43.532 43.532 43.661 -0.129 RESID 67 (D): H 8.324 8.324 8.351 -0.027 RESID 68 (Q): N 123.042 123.042 122.955 0.087 RESID 68 (Q): HA 3.886 3.886 4.179 -0.293 RESID 68 (Q): C 177.122 177.122 177.246 -0.124 RESID 68 (Q): CA 59.031 59.031 58.664 0.366 RESID 68 (Q): CB 29.087 29.087 28.750 0.337 RESID 68 (Q): H 8.563 8.563 8.724 -0.161 RESID 69 (Q): N 115.263 115.263 117.679 -2.416 RESID 69 (Q): HA 4.357 4.357 4.257 0.100 RESID 69 (Q): C 176.272 176.272 176.018 0.254 RESID 69 (Q): CA 57.129 57.129 57.034 0.095 RESID 69 (Q): CB 30.124 30.124 29.859 0.265 RESID 69 (Q): H 8.356 8.356 7.983 0.373 RESID 70 (E): N 122.549 122.549 118.117 4.432 RESID 70 (E): HA 4.519 4.519 4.429 0.090 RESID 70 (E): C 175.953 175.953 175.884 0.069 RESID 70 (E): CA 54.957 54.957 55.415 -0.458 RESID 70 (E): CB 29.560 29.560 29.627 -0.067 RESID 70 (E): H 8.227 8.227 8.162 0.065 RESID 71 (Q): N 118.815 118.815 122.027 -3.212 RESID 71 (Q): HA 4.552 4.552 3.912 0.640 RESID 71 (Q): C 174.842 174.842 176.409 -1.567 RESID 71 (Q): CA 59.697 59.697 58.262 1.435 RESID 71 (Q): CB 27.930 27.930 28.483 -0.553 RESID 71 (Q): H 8.253 8.253 8.757 -0.504 RESID 72 (H): N 111.141 111.141 110.926 0.215 RESID 72 (H): HA 4.173 4.173 4.518 -0.345 RESID 72 (H): C 173.749 173.749 174.400 -0.651 RESID 72 (H): CA 56.259 56.259 54.955 1.304 RESID 72 (H): CB 31.072 31.072 29.505 1.567 RESID 72 (H): H 7.412 7.412 7.472 -0.060 RESID 73 (M): N 119.350 119.350 121.400 -2.050 RESID 73 (M): HA 4.584 4.584 4.500 0.084 RESID 73 (M): C 174.311 174.311 173.889 0.422 RESID 73 (M): CA 53.186 53.186 53.915 -0.729 RESID 73 (M): CB 31.731 31.731 33.897 -2.166 RESID 73 (M): H 7.766 7.766 7.449 0.317 RESID 74 (V): N 122.542 122.542 126.728 -4.186 RESID 74 (V): HA 3.948 3.948 4.072 -0.124 RESID 74 (V): C 174.756 174.756 173.891 0.865 RESID 74 (V): CA 61.622 61.622 60.912 0.710 RESID 74 (V): CB 32.814 32.814 32.626 0.188 RESID 74 (V): H 8.456 8.456 8.519 -0.063 RESID 75 (Y): N 125.680 125.680 125.296 0.384 RESID 75 (Y): HA 4.759 4.759 5.130 -0.371 RESID 75 (Y): C 174.923 174.923 175.441 -0.518 RESID 75 (Y): CA 57.812 57.812 57.052 0.760 RESID 75 (Y): CB 38.849 38.849 38.434 0.414 RESID 75 (Y): H 8.213 8.213 8.937 -0.724 RESID 76 (C): N 116.702 116.702 120.511 -3.809 RESID 76 (C): HA 4.739 4.739 4.540 0.199 RESID 76 (C): C 174.231 174.231 175.571 -1.340 RESID 76 (C): CA 56.103 56.103 58.895 -2.792 RESID 76 (C): CB 29.697 29.697 27.277 2.420 RESID 76 (C): H 8.307 8.307 8.577 -0.270 RESID 77 (G): N 111.569 111.569 109.109 2.460 RESID 77 (G): C 174.662 174.662 174.945 -0.283 RESID 77 (G): CA 47.149 47.149 46.523 0.626 RESID 77 (G): H 8.484 8.484 7.763 0.721 RESID 78 (G): N 113.022 113.022 113.107 -0.085 RESID 78 (G): C 172.811 172.811 173.912 -1.101 RESID 78 (G): CA 45.760 45.760 44.748 1.012 RESID 78 (G): H 8.889 8.889 8.512 0.377 RESID 79 (D): N 119.431 119.431 119.757 -0.326 RESID 79 (D): HA 4.888 4.888 4.833 0.055 RESID 79 (D): C 176.302 176.302 176.731 -0.429 RESID 79 (D): CA 53.093 53.093 53.431 -0.338 RESID 79 (D): CB 47.264 47.264 43.033 4.231 RESID 79 (D): H 7.789 7.789 7.884 -0.095 RESID 80 (L): N 128.421 128.421 125.160 3.261 RESID 80 (L): HA 4.064 4.064 4.279 -0.214 RESID 80 (L): C 179.059 179.059 178.691 0.368 RESID 80 (L): CA 58.803 58.803 57.623 1.181 RESID 80 (L): CB 42.403 42.403 42.368 0.035 RESID 80 (L): H 8.549 8.549 9.009 -0.460 RESID 81 (L): N 118.633 118.633 119.513 -0.880 RESID 81 (L): HA 3.867 3.867 3.978 -0.111 RESID 81 (L): C 178.542 178.542 178.340 0.202 RESID 81 (L): CA 58.771 58.771 57.869 0.902 RESID 81 (L): CB 42.649 42.649 41.149 1.500 RESID 81 (L): H 9.973 9.973 8.744 1.229 RESID 82 (G): N 105.564 105.564 106.163 -0.599 RESID 82 (G): C 176.907 176.907 175.738 1.169 RESID 82 (G): CA 48.063 48.063 47.063 1.000 RESID 82 (G): H 7.559 7.559 8.345 -0.786 RESID 83 (E): N 121.706 121.706 122.676 -0.970 RESID 83 (E): HA 3.982 3.982 4.064 -0.082 RESID 83 (E): C 179.215 179.215 178.813 0.402 RESID 83 (E): CA 59.161 59.161 58.896 0.265 RESID 83 (E): CB 29.493 29.493 29.561 -0.068 RESID 83 (E): H 7.536 7.536 8.236 -0.700 RESID 84 (L): N 118.455 118.455 120.485 -2.030 RESID 84 (L): HA 4.024 4.024 4.107 -0.083 RESID 84 (L): C 178.842 178.842 178.070 0.772 RESID 84 (L): CA 57.475 57.475 57.035 0.440 RESID 84 (L): CB 42.487 42.487 41.997 0.490 RESID 84 (L): H 7.701 7.701 8.074 -0.373 RESID 85 (L): N 115.271 115.271 115.968 -0.697 RESID 85 (L): HA 3.776 3.776 4.011 -0.235 RESID 85 (L): C 177.773 177.773 177.943 -0.170 RESID 85 (L): CA 56.375 56.375 56.177 0.198 RESID 85 (L): CB 43.893 43.893 42.619 1.274 RESID 85 (L): H 8.117 8.117 7.967 0.150 RESID 86 (G): N 107.216 107.216 105.030 2.186 RESID 86 (G): C 174.090 174.090 173.799 0.291 RESID 86 (G): CA 46.315 46.315 45.190 1.125 RESID 86 (G): H 7.983 7.983 8.064 -0.081 RESID 87 (R): N 113.296 113.296 116.806 -3.510 RESID 87 (R): HA 4.654 4.654 4.694 -0.040 RESID 87 (R): C 174.720 174.720 174.953 -0.233 RESID 87 (R): CA 54.279 54.279 53.989 0.290 RESID 87 (R): CB 34.395 34.395 31.791 2.604 RESID 87 (R): H 7.411 7.411 7.601 -0.190 RESID 88 (Q): N 115.575 115.575 120.545 -4.970 RESID 88 (Q): HA 4.053 4.053 4.216 -0.163 RESID 88 (Q): C 175.946 175.946 175.014 0.932 RESID 88 (Q): CA 57.412 57.412 57.371 0.041 RESID 88 (Q): CB 29.790 29.790 28.971 0.819 RESID 88 (Q): H 8.653 8.653 8.772 -0.119 RESID 89 (S): N 110.451 110.451 111.219 -0.768 RESID 89 (S): HA 5.428 5.428 5.146 0.282 RESID 89 (S): C 173.062 173.062 172.789 0.273 RESID 89 (S): CA 57.011 57.011 56.035 0.976 RESID 89 (S): CB 66.560 66.560 66.286 0.274 RESID 89 (S): H 7.625 7.625 7.364 0.261 RESID 90 (F): N 115.159 115.159 116.460 -1.301 RESID 90 (F): HA 4.685 4.685 4.964 -0.279 RESID 90 (F): C 170.337 170.337 172.568 -2.231 RESID 90 (F): CA 57.198 57.198 57.189 0.009 RESID 90 (F): CB 40.412 40.412 40.634 -0.222 RESID 90 (F): H 8.549 8.549 7.952 0.597 RESID 91 (S): N 113.637 113.637 114.457 -0.820 RESID 91 (S): HA 5.350 5.350 5.021 0.329 RESID 91 (S): C 178.100 178.100 176.308 1.792 RESID 91 (S): CA 54.748 54.748 54.702 0.046 RESID 91 (S): CB 65.325 65.325 65.613 -0.288 RESID 91 (S): H 9.010 9.010 8.464 0.546 RESID 92 (V): N 120.560 120.560 126.810 -6.250 RESID 92 (V): HA 3.908 3.908 3.890 0.018 RESID 92 (V): C 175.704 175.704 176.794 -1.090 RESID 92 (V): CA 64.000 64.000 65.527 -1.527 RESID 92 (V): CB 30.800 30.800 31.785 -0.985 RESID 92 (V): H 8.948 8.948 9.201 -0.253 RESID 93 (K): N 116.481 116.481 118.167 -1.686 RESID 93 (K): HA 3.947 3.947 4.315 -0.368 RESID 93 (K): C 177.088 177.088 175.801 1.287 RESID 93 (K): CA 57.699 57.699 56.542 1.157 RESID 93 (K): CB 32.258 32.258 33.227 -0.969 RESID 93 (K): H 8.086 8.086 7.663 0.423 RESID 94 (D): N 114.885 114.885 119.341 -4.456 RESID 94 (D): HA 4.942 4.942 4.995 -0.053 RESID 94 (D): C 173.021 173.021 174.965 -1.944 RESID 94 (D): CA 51.589 51.589 51.162 0.427 RESID 94 (D): CB 41.445 41.445 41.129 0.316 RESID 94 (D): H 7.399 7.399 7.885 -0.486 RESID 95 (P): HA 4.418 4.418 4.508 -0.090 RESID 95 (P): CA 63.647 63.647 63.878 -0.231 RESID 95 (P): CB 32.760 32.760 32.530 0.230 RESID 96 (S): N 118.790 118.790 115.964 2.826 RESID 96 (S): HA 4.219 4.219 4.125 0.094 RESID 96 (S): C 173.615 173.615 173.918 -0.303 RESID 96 (S): CA 64.525 64.525 63.303 1.222 RESID 96 (S): CB 61.994 61.994 61.911 0.083 RESID 96 (S): H 8.052 8.052 8.430 -0.378 RESID 97 (P): HA 4.347 4.347 4.322 0.025 RESID 97 (P): CA 66.016 66.016 65.239 0.777 RESID 97 (P): CB 31.612 31.612 31.402 0.210 RESID 98 (L): N 117.938 117.938 120.010 -2.072 RESID 98 (L): HA 3.596 3.596 3.872 -0.276 RESID 98 (L): C 178.196 178.196 179.200 -1.004 RESID 98 (L): CA 57.284 57.284 57.749 -0.465 RESID 98 (L): CB 41.409 41.409 41.316 0.093 RESID 98 (L): H 7.076 7.076 7.795 -0.719 RESID 99 (Y): N 117.957 117.957 117.732 0.225 RESID 99 (Y): HA 4.150 4.150 4.021 0.129 RESID 99 (Y): C 178.767 178.767 178.262 0.505 RESID 99 (Y): CA 61.223 61.223 61.907 -0.684 RESID 99 (Y): CB 37.038 37.038 37.708 -0.670 RESID 99 (Y): H 7.547 7.547 7.694 -0.147 RESID 100 (D): N 119.536 119.536 120.089 -0.553 RESID 100 (D): HA 4.326 4.326 4.402 -0.076 RESID 100 (D): C 177.737 177.737 178.138 -0.401 RESID 100 (D): CA 57.875 57.875 57.204 0.671 RESID 100 (D): CB 41.141 41.141 41.018 0.123 RESID 100 (D): H 8.292 8.292 8.013 0.279 RESID 101 (M): N 118.757 118.757 118.010 0.747 RESID 101 (M): HA 3.964 3.964 4.169 -0.205 RESID 101 (M): C 180.006 180.006 177.076 2.930 RESID 101 (M): CA 59.710 59.710 58.719 0.991 RESID 101 (M): CB 31.642 31.642 32.580 -0.938 RESID 101 (M): H 7.226 7.226 7.796 -0.570 RESID 102 (L): N 121.624 121.624 118.451 3.173 RESID 102 (L): HA 3.696 3.696 4.114 -0.418 RESID 102 (L): C 178.566 178.566 178.985 -0.419 RESID 102 (L): CA 58.927 58.927 56.638 2.289 RESID 102 (L): CB 41.485 41.485 41.630 -0.145 RESID 102 (L): H 8.472 8.472 7.671 0.801 RESID 103 (R): N 117.111 117.111 118.898 -1.787 RESID 103 (R): HA 3.970 3.970 3.977 -0.007 RESID 103 (R): C 178.818 178.818 177.924 0.894 RESID 103 (R): CA 59.503 59.503 59.567 -0.064 RESID 103 (R): CB 30.295 30.295 30.352 -0.058 RESID 103 (R): H 7.932 7.932 8.254 -0.322 RESID 104 (K): N 114.172 114.172 113.106 1.066 RESID 104 (K): HA 4.222 4.222 4.456 -0.234 RESID 104 (K): C 177.556 177.556 176.890 0.666 RESID 104 (K): CA 57.960 57.960 56.274 1.686 RESID 104 (K): CB 34.227 34.227 32.068 2.159 RESID 104 (K): H 7.157 7.157 7.693 -0.536 RESID 105 (N): N 114.145 114.145 117.318 -3.173 RESID 105 (N): HA 4.731 4.731 4.768 -0.037 RESID 105 (N): C 172.822 172.822 174.444 -1.622 RESID 105 (N): CA 54.843 54.843 54.528 0.315 RESID 105 (N): CB 42.645 42.645 41.367 1.278 RESID 105 (N): H 7.665 7.665 7.893 -0.228 RESID 106 (L): N 118.600 118.600 120.473 -1.873 RESID 106 (L): HA 4.671 4.671 4.712 -0.041 RESID 106 (L): C 175.658 175.658 174.644 1.014 RESID 106 (L): CA 54.158 54.158 54.294 -0.136 RESID 106 (L): CB 43.565 43.565 44.844 -1.279 RESID 106 (L): H 7.439 7.439 8.083 -0.644 RESID 107 (V): N 122.739 122.739 125.238 -2.499 RESID 107 (V): HA 4.208 4.208 4.313 -0.105 RESID 107 (V): C 176.054 176.054 176.000 0.054 RESID 107 (V): CA 62.216 62.216 61.791 0.425 RESID 107 (V): CB 33.580 33.580 32.537 1.043 RESID 107 (V): H 8.182 8.182 8.278 -0.096 RESID 108 (T): N 120.854 120.854 118.806 2.048 RESID 108 (T): HA 4.336 4.336 4.587 -0.251 RESID 108 (T): C 174.216 174.216 175.080 -0.864 RESID 108 (T): CA 62.726 62.726 60.133 2.593 RESID 108 (T): CB 70.080 70.080 70.741 -0.661 RESID 108 (T): H 8.524 8.524 8.010 0.514 RESID 109 (L): N 125.529 125.529 124.208 1.321 RESID 109 (L): HA 4.352 4.352 4.290 0.062 RESID 109 (L): C 176.523 176.523 176.115 0.408 RESID 109 (L): CA 55.047 55.047 55.601 -0.554 RESID 109 (L): CB 42.590 42.590 42.318 0.272 RESID 109 (L): H 8.313 8.313 8.627 -0.314 RESID 110 (A): N 125.099 125.099 122.454 2.645 RESID 110 (A): HA 4.366 4.366 4.244 0.122 RESID 110 (A): C 176.847 176.847 176.220 0.627 RESID 110 (A): CA 52.628 52.628 53.063 -0.435 RESID 110 (A): CB 19.706 19.706 19.269 0.437 RESID 110 (A): H 8.257 8.257 7.548 0.709 N HA C CA CB H RESID 25 (N): 6.136 0.339 0.886 0.120 1.986 -0.220 RESID 26 (Q): 1.270 -0.177 1.009 0.930 -0.026 0.477 RESID 27 (V): -7.003 0.587 -0.850 -1.720 2.315 1.010 RESID 28 (R): -4.395 0.382 -0.018 -0.930 2.478 0.317 RESID 29 (P): ----- 0.555 ----- -0.290 -0.595 ----- RESID 30 (K): 1.876 0.057 -0.935 1.590 0.454 -0.037 RESID 31 (L): -1.982 -0.052 -2.613 0.303 1.245 -0.306 RESID 32 (P): ----- -0.102 ----- 0.907 0.221 ----- RESID 33 (L): -6.258 -0.275 -0.333 -0.220 0.449 -0.977 RESID 34 (L): 0.793 -0.496 -1.333 0.010 1.064 -0.322 RESID 35 (K): -4.231 -0.192 1.305 0.567 0.534 -0.338 RESID 36 (I): 0.321 -0.326 -1.455 0.829 0.950 -0.663 RESID 37 (L): -2.897 -0.369 0.647 0.229 -1.585 -0.054 RESID 38 (H): -0.150 0.457 2.045 -1.513 1.121 0.203 RESID 39 (A): 2.188 0.031 0.259 0.551 -0.352 -0.393 RESID 40 (A): -0.978 0.028 -1.785 -0.437 0.950 -0.056 RESID 41 (G): -3.536 ----- 0.131 0.259 ----- -0.005 RESID 42 (A): 1.629 0.272 -1.455 0.961 0.496 0.047 RESID 43 (Q): -6.938 -0.116 -0.184 -0.921 3.339 0.078 RESID 44 (G): 1.545 ----- 1.416 -0.640 ----- 0.685 RESID 45 (E): -5.164 0.174 -0.455 1.114 1.735 -0.030 RESID 46 (M): -2.446 0.718 0.652 -0.021 1.157 -0.034 RESID 47 (F): 0.535 -0.056 0.906 1.343 5.990 -0.298 RESID 48 (T): -1.297 0.322 0.721 1.025 0.113 -0.176 RESID 49 (V): 0.275 -0.161 0.200 1.086 0.022 -0.007 RESID 50 (K): 1.778 -0.103 2.076 1.582 1.152 -0.329 RESID 51 (E): -0.668 0.104 0.111 0.932 1.346 0.450 RESID 52 (V): 1.623 -0.236 -0.526 2.221 -0.343 -0.216 RESID 53 (M): -1.803 0.078 1.356 0.439 1.401 0.090 RESID 54 (H): -1.707 -0.051 1.670 -0.142 0.819 0.650 RESID 55 (Y): -0.176 -0.343 -0.046 2.951 1.972 1.069 RESID 56 (L): 0.606 -0.120 -0.611 1.089 1.435 1.124 RESID 57 (G): -2.082 ----- -0.107 0.007 ----- -0.172 RESID 58 (Q): -2.860 -0.163 -0.343 0.128 0.542 -0.142 RESID 59 (Y): -1.407 -0.381 -1.357 0.360 -0.061 0.298 RESID 60 (I): -2.878 -0.322 -0.271 0.173 0.358 -1.121 RESID 61 (M): -3.815 0.199 2.640 -0.768 -1.083 -0.300 RESID 62 (V): 1.548 0.162 1.078 1.062 0.134 0.783 RESID 63 (K): -0.615 -0.041 -1.255 0.431 -0.576 -0.336 RESID 64 (Q): 0.523 -0.105 0.606 0.688 0.951 -0.351 RESID 65 (L): -1.120 0.153 -0.685 0.245 -0.329 0.761 RESID 66 (Y): -1.954 0.426 -1.631 0.023 0.382 0.265 RESID 67 (D): 1.372 -0.292 -0.862 0.447 -0.129 -0.027 RESID 68 (Q): 0.087 -0.293 -0.124 0.366 0.337 -0.161 RESID 69 (Q): -2.416 0.100 0.254 0.095 0.265 0.373 RESID 70 (E): 4.432 0.090 0.069 -0.458 -0.067 0.065 RESID 71 (Q): -3.212 0.640 -1.567 1.435 -0.553 -0.504 RESID 72 (H): 0.215 -0.345 -0.651 1.304 1.567 -0.060 RESID 73 (M): -2.050 0.084 0.422 -0.729 -2.166 0.317 RESID 74 (V): -4.186 -0.124 0.865 0.710 0.188 -0.063 RESID 75 (Y): 0.384 -0.371 -0.518 0.760 0.414 -0.724 RESID 76 (C): -3.809 0.199 -1.340 -2.792 2.420 -0.270 RESID 77 (G): 2.460 ----- -0.283 0.626 ----- 0.721 RESID 78 (G): -0.085 ----- -1.101 1.012 ----- 0.377 RESID 79 (D): -0.326 0.055 -0.429 -0.338 4.231 -0.095 RESID 80 (L): 3.261 -0.214 0.368 1.181 0.035 -0.460 RESID 81 (L): -0.880 -0.111 0.202 0.902 1.500 1.229 RESID 82 (G): -0.599 ----- 1.169 1.000 ----- -0.786 RESID 83 (E): -0.970 -0.082 0.402 0.265 -0.068 -0.700 RESID 84 (L): -2.030 -0.083 0.772 0.440 0.490 -0.373 RESID 85 (L): -0.697 -0.235 -0.170 0.198 1.274 0.150 RESID 86 (G): 2.186 ----- 0.291 1.125 ----- -0.081 RESID 87 (R): -3.510 -0.040 -0.233 0.290 2.604 -0.190 RESID 88 (Q): -4.970 -0.163 0.932 0.041 0.819 -0.119 RESID 89 (S): -0.768 0.282 0.273 0.976 0.274 0.261 RESID 90 (F): -1.301 -0.279 -2.231 0.009 -0.222 0.597 RESID 91 (S): -0.820 0.329 1.792 0.046 -0.288 0.546 RESID 92 (V): -6.250 0.018 -1.090 -1.527 -0.985 -0.253 RESID 93 (K): -1.686 -0.368 1.287 1.157 -0.969 0.423 RESID 94 (D): -4.456 -0.053 -1.944 0.427 0.316 -0.486 RESID 95 (P): ----- -0.090 ----- -0.231 0.230 ----- RESID 96 (S): 2.826 0.094 -0.303 1.222 0.083 -0.378 RESID 97 (P): ----- 0.025 ----- 0.777 0.210 ----- RESID 98 (L): -2.072 -0.276 -1.004 -0.465 0.093 -0.719 RESID 99 (Y): 0.225 0.129 0.505 -0.684 -0.670 -0.147 RESID 100 (D): -0.553 -0.076 -0.401 0.671 0.123 0.279 RESID 101 (M): 0.747 -0.205 2.930 0.991 -0.938 -0.570 RESID 102 (L): 3.173 -0.418 -0.419 2.289 -0.145 0.801 RESID 103 (R): -1.787 -0.007 0.894 -0.064 -0.058 -0.322 RESID 104 (K): 1.066 -0.234 0.666 1.686 2.159 -0.536 RESID 105 (N): -3.173 -0.037 -1.622 0.315 1.278 -0.228 RESID 106 (L): -1.873 -0.041 1.014 -0.136 -1.279 -0.644 RESID 107 (V): -2.499 -0.105 0.054 0.425 1.043 -0.096 RESID 108 (T): 2.048 -0.251 -0.864 2.593 -0.661 0.514 RESID 109 (L): 1.321 0.062 0.408 -0.554 0.272 -0.314 RESID 110 (A): 2.645 0.122 0.627 -0.435 0.437 0.709 DATA CS_STAT_INFO N RMS: 2.714 ppm Count: 83 Average Difference: 0.909 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 94 Average Difference: 0.009 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 83 Average Difference: -0.003 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 87 Average Difference: -0.381 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 1.364 ppm Count: 80 Average Difference: -0.581 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 83 Average Difference: 0.013 +/- 0.493 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 121.029 -0.361 RESID 24 (I): HA 4.147 4.147 4.360 -0.213 RESID 24 (I): C 175.650 175.650 175.418 0.232 RESID 24 (I): CA 61.342 61.342 61.104 0.238 RESID 24 (I): CB 39.067 39.067 39.136 -0.069 RESID 24 (I): H 8.119 8.119 8.255 -0.136 RESID 25 (N): N 122.032 122.032 122.807 -0.775 RESID 25 (N): HA 4.704 4.704 4.897 -0.193 RESID 25 (N): C 174.775 174.775 174.219 0.556 RESID 25 (N): CA 53.730 53.730 52.963 0.767 RESID 25 (N): CB 39.406 39.406 38.502 0.904 RESID 25 (N): H 8.446 8.446 8.624 -0.178 RESID 26 (Q): N 118.655 118.655 118.072 0.583 RESID 26 (Q): HA 4.587 4.587 4.519 0.068 RESID 26 (Q): C 175.291 175.291 174.576 0.715 RESID 26 (Q): CA 55.702 55.702 54.114 1.588 RESID 26 (Q): CB 32.258 32.258 32.558 -0.300 RESID 26 (Q): H 8.215 8.215 7.480 0.735 RESID 27 (V): N 113.749 113.749 119.888 -6.139 RESID 27 (V): HA 4.867 4.867 4.290 0.577 RESID 27 (V): C 173.900 173.900 174.769 -0.869 RESID 27 (V): CA 59.116 59.116 60.681 -1.565 RESID 27 (V): CB 36.104 36.104 33.779 2.325 RESID 27 (V): H 9.417 9.417 8.188 1.229 RESID 28 (R): N 121.515 121.515 125.609 -4.094 RESID 28 (R): HA 5.457 5.457 5.200 0.257 RESID 28 (R): C 175.090 175.090 175.086 0.004 RESID 28 (R): CA 52.571 52.571 53.261 -0.690 RESID 28 (R): CB 33.674 33.674 31.277 2.397 RESID 28 (R): H 8.901 8.901 8.552 0.349 RESID 29 (P): HA 4.995 4.995 4.541 0.454 RESID 29 (P): CA 62.052 62.052 62.330 -0.278 RESID 29 (P): CB 32.261 32.261 32.537 -0.276 RESID 30 (K): N 121.291 121.291 119.343 1.948 RESID 30 (K): HA 4.201 4.201 4.137 0.064 RESID 30 (K): C 177.557 177.557 178.549 -0.992 RESID 30 (K): CA 57.722 57.722 56.413 1.308 RESID 30 (K): CB 33.995 33.995 33.380 0.615 RESID 30 (K): H 8.476 8.476 8.460 0.016 RESID 31 (L): N 121.578 121.578 123.800 -2.222 RESID 31 (L): HA 4.055 4.055 4.134 -0.079 RESID 31 (L): C 174.261 174.261 176.848 -2.587 RESID 31 (L): CA 60.196 60.196 59.845 0.351 RESID 31 (L): CB 39.850 39.850 38.671 1.179 RESID 31 (L): H 8.584 8.584 8.894 -0.310 RESID 32 (P): HA 4.133 4.133 4.287 -0.154 RESID 32 (P): CA 66.578 66.578 65.569 1.009 RESID 32 (P): CB 31.477 31.477 31.255 0.222 RESID 33 (L): N 113.190 113.190 119.241 -6.051 RESID 33 (L): HA 3.975 3.975 4.062 -0.087 RESID 33 (L): C 177.726 177.726 179.362 -1.636 RESID 33 (L): CA 56.140 56.140 57.772 -1.632 RESID 33 (L): CB 41.847 41.847 41.750 0.097 RESID 33 (L): H 6.605 6.605 7.484 -0.879 RESID 34 (L): N 121.683 121.683 120.725 0.958 RESID 34 (L): HA 3.382 3.382 3.834 -0.452 RESID 34 (L): C 177.321 177.321 177.991 -0.670 RESID 34 (L): CA 58.237 58.237 57.590 0.647 RESID 34 (L): CB 41.911 41.911 41.352 0.559 RESID 34 (L): H 8.399 8.399 8.676 -0.277 RESID 35 (K): N 114.524 114.524 119.340 -4.816 RESID 35 (K): HA 3.793 3.793 3.982 -0.189 RESID 35 (K): C 180.207 180.207 178.784 1.423 RESID 35 (K): CA 60.071 60.071 59.425 0.646 RESID 35 (K): CB 32.469 32.469 31.818 0.651 RESID 35 (K): H 7.940 7.940 8.157 -0.217 RESID 36 (I): N 119.857 119.857 119.467 0.390 RESID 36 (I): HA 3.304 3.304 3.777 -0.473 RESID 36 (I): C 176.418 176.418 178.187 -1.769 RESID 36 (I): CA 64.480 64.480 63.676 0.804 RESID 36 (I): CB 37.604 37.604 36.766 0.838 RESID 36 (I): H 6.742 6.742 7.708 -0.966 RESID 37 (L): N 116.695 116.695 120.123 -3.428 RESID 37 (L): HA 3.522 3.522 3.893 -0.371 RESID 37 (L): C 180.263 180.263 179.594 0.669 RESID 37 (L): CA 58.280 58.280 58.538 -0.258 RESID 37 (L): CB 39.138 39.138 41.127 -1.989 RESID 37 (L): H 7.595 7.595 7.546 0.049 RESID 38 (H): N 117.829 117.829 117.560 0.269 RESID 38 (H): HA 4.682 4.682 4.225 0.457 RESID 38 (H): C 180.133 180.133 178.062 2.071 RESID 38 (H): CA 57.291 57.291 58.505 -1.214 RESID 38 (H): CB 31.411 31.411 30.136 1.275 RESID 38 (H): H 8.955 8.955 8.633 0.322 RESID 39 (A): N 124.006 124.006 122.144 1.862 RESID 39 (A): HA 4.246 4.246 4.192 0.054 RESID 39 (A): C 178.835 178.835 178.684 0.151 RESID 39 (A): CA 55.085 55.085 54.589 0.496 RESID 39 (A): CB 18.111 18.111 18.419 -0.308 RESID 39 (A): H 7.945 7.945 8.204 -0.259 RESID 40 (A): N 118.201 118.201 119.283 -1.082 RESID 40 (A): HA 4.421 4.421 4.345 0.076 RESID 40 (A): C 176.261 176.261 178.129 -1.868 RESID 40 (A): CA 52.136 52.136 52.632 -0.495 RESID 40 (A): CB 21.112 21.112 20.090 1.022 RESID 40 (A): H 7.665 7.665 7.840 -0.175 RESID 41 (G): N 103.920 103.920 107.635 -3.715 RESID 41 (G): C 174.412 174.412 174.229 0.183 RESID 41 (G): CA 44.967 44.967 44.751 0.216 RESID 41 (G): H 7.683 7.683 7.730 -0.047 RESID 42 (A): N 123.582 123.582 122.174 1.408 RESID 42 (A): HA 3.635 3.635 3.484 0.151 RESID 42 (A): C 175.772 175.772 177.068 -1.296 RESID 42 (A): CA 52.680 52.680 51.729 0.951 RESID 42 (A): CB 19.356 19.356 18.883 0.473 RESID 42 (A): H 7.578 7.578 7.628 -0.050 RESID 43 (Q): N 116.996 116.996 122.683 -5.687 RESID 43 (Q): HA 4.349 4.349 4.548 -0.199 RESID 43 (Q): C 175.528 175.528 175.668 -0.140 RESID 43 (Q): CA 54.651 54.651 55.089 -0.438 RESID 43 (Q): CB 32.414 32.414 29.189 3.225 RESID 43 (Q): H 8.481 8.481 8.457 0.024 RESID 44 (G): N 108.128 108.128 106.363 1.765 RESID 44 (G): C 173.892 173.892 172.661 1.231 RESID 44 (G): CA 44.698 44.698 45.440 -0.742 RESID 44 (G): H 8.510 8.510 7.776 0.734 RESID 45 (E): N 114.113 114.113 118.430 -4.317 RESID 45 (E): HA 4.608 4.608 4.410 0.198 RESID 45 (E): C 174.007 174.007 174.380 -0.373 RESID 45 (E): CA 56.829 56.829 55.861 0.967 RESID 45 (E): CB 33.051 33.051 31.578 1.473 RESID 45 (E): H 8.245 8.245 8.212 0.033 RESID 46 (M): N 115.322 115.322 117.524 -2.202 RESID 46 (M): HA 5.051 5.051 4.433 0.618 RESID 46 (M): C 174.637 174.637 174.385 0.252 RESID 46 (M): CA 54.264 54.264 54.098 0.166 RESID 46 (M): CB 35.854 35.854 34.001 1.853 RESID 46 (M): H 6.872 6.872 7.065 -0.193 RESID 47 (F): N 119.008 119.008 119.897 -0.889 RESID 47 (F): HA 5.094 5.094 5.044 0.050 RESID 47 (F): C 175.742 175.742 174.001 1.741 RESID 47 (F): CA 57.338 57.338 55.809 1.529 RESID 47 (F): CB 46.912 46.912 41.165 5.747 RESID 47 (F): H 8.623 8.623 8.911 -0.287 RESID 48 (T): N 110.544 110.544 110.095 0.449 RESID 48 (T): HA 4.990 4.990 4.531 0.459 RESID 48 (T): C 176.666 176.666 175.835 0.831 RESID 48 (T): CA 61.095 61.095 59.666 1.429 RESID 48 (T): CB 71.136 71.136 71.106 0.030 RESID 48 (T): H 9.108 9.108 8.259 0.849 RESID 49 (V): N 121.588 121.588 121.627 -0.039 RESID 49 (V): HA 3.381 3.381 3.585 -0.204 RESID 49 (V): C 177.726 177.726 177.283 0.443 RESID 49 (V): CA 68.241 68.241 67.027 1.214 RESID 49 (V): CB 31.555 31.555 32.174 -0.619 RESID 49 (V): H 9.044 9.044 8.937 0.107 RESID 50 (K): N 118.341 118.341 115.720 2.621 RESID 50 (K): HA 3.959 3.959 4.103 -0.144 RESID 50 (K): C 180.060 180.060 178.402 1.658 RESID 50 (K): CA 60.356 60.356 58.950 1.406 RESID 50 (K): CB 32.839 32.839 31.836 1.003 RESID 50 (K): H 8.132 8.132 8.360 -0.228 RESID 51 (E): N 119.521 119.521 120.248 -0.727 RESID 51 (E): HA 4.046 4.046 4.024 0.022 RESID 51 (E): C 178.583 178.583 178.461 0.122 RESID 51 (E): CA 59.903 59.903 58.648 1.255 RESID 51 (E): CB 31.456 31.456 29.930 1.526 RESID 51 (E): H 7.877 7.877 7.568 0.309 RESID 52 (V): N 119.044 119.044 118.047 0.997 RESID 52 (V): HA 3.250 3.250 3.532 -0.282 RESID 52 (V): C 177.546 177.546 178.202 -0.656 RESID 52 (V): CA 67.901 67.901 65.735 2.166 RESID 52 (V): CB 31.377 31.377 30.908 0.469 RESID 52 (V): H 8.245 8.245 8.557 -0.312 RESID 53 (M): N 114.669 114.669 116.423 -1.754 RESID 53 (M): HA 4.198 4.198 4.122 0.076 RESID 53 (M): C 178.699 178.699 177.472 1.227 RESID 53 (M): CA 57.748 57.748 57.523 0.225 RESID 53 (M): CB 32.680 32.680 31.182 1.498 RESID 53 (M): H 8.188 8.188 8.023 0.165 RESID 54 (H): N 118.909 118.909 120.358 -1.449 RESID 54 (H): HA 4.117 4.117 4.153 -0.036 RESID 54 (H): C 178.675 178.675 176.974 1.701 RESID 54 (H): CA 60.272 60.272 60.430 -0.158 RESID 54 (H): CB 30.597 30.597 29.588 1.009 RESID 54 (H): H 8.091 8.091 7.293 0.798 RESID 55 (Y): N 116.769 116.769 116.850 -0.081 RESID 55 (Y): HA 3.852 3.852 4.188 -0.336 RESID 55 (Y): C 177.794 177.794 177.855 -0.061 RESID 55 (Y): CA 63.717 63.717 60.816 2.901 RESID 55 (Y): CB 39.129 39.129 37.102 2.027 RESID 55 (Y): H 8.468 8.468 7.398 1.070 RESID 56 (L): N 120.819 120.819 120.192 0.627 RESID 56 (L): HA 3.809 3.809 3.881 -0.072 RESID 56 (L): C 178.484 178.484 179.056 -0.572 RESID 56 (L): CA 58.622 58.622 57.495 1.127 RESID 56 (L): CB 42.581 42.581 41.093 1.488 RESID 56 (L): H 8.455 8.455 7.525 0.930 RESID 57 (G): N 104.896 104.896 106.982 -2.086 RESID 57 (G): C 175.647 175.647 175.769 -0.122 RESID 57 (G): CA 47.239 47.239 47.268 -0.029 RESID 57 (G): H 7.691 7.691 7.869 -0.178 RESID 58 (Q): N 119.080 119.080 121.893 -2.813 RESID 58 (Q): HA 3.812 3.812 3.987 -0.175 RESID 58 (Q): C 177.429 177.429 177.762 -0.333 RESID 58 (Q): CA 58.678 58.678 58.529 0.149 RESID 58 (Q): CB 28.875 28.875 28.366 0.509 RESID 58 (Q): H 7.704 7.704 7.989 -0.285 RESID 59 (Y): N 120.995 120.995 122.480 -1.485 RESID 59 (Y): HA 3.804 3.804 4.187 -0.383 RESID 59 (Y): C 176.215 176.215 177.533 -1.318 RESID 59 (Y): CA 62.565 62.565 62.050 0.515 RESID 59 (Y): CB 38.619 38.619 38.605 0.014 RESID 59 (Y): H 8.500 8.500 8.197 0.303 RESID 60 (I): N 116.532 116.532 119.388 -2.856 RESID 60 (I): HA 3.303 3.303 3.670 -0.367 RESID 60 (I): C 177.952 177.952 178.259 -0.307 RESID 60 (I): CA 65.547 65.547 65.763 -0.215 RESID 60 (I): CB 38.431 38.431 38.035 0.396 RESID 60 (I): H 7.585 7.585 8.688 -1.103 RESID 61 (M): N 115.556 115.556 119.211 -3.655 RESID 61 (M): HA 4.547 4.547 4.351 0.196 RESID 61 (M): C 180.579 180.579 177.923 2.656 RESID 61 (M): CA 57.563 57.563 58.462 -0.899 RESID 61 (M): CB 31.473 31.473 32.612 -1.139 RESID 61 (M): H 7.707 7.707 8.048 -0.341 RESID 62 (V): N 120.872 120.872 119.620 1.252 RESID 62 (V): HA 3.828 3.828 3.757 0.071 RESID 62 (V): C 178.786 178.786 177.921 0.865 RESID 62 (V): CA 66.112 66.112 65.010 1.102 RESID 62 (V): CB 31.991 31.991 31.544 0.447 RESID 62 (V): H 9.009 9.009 8.227 0.782 RESID 63 (K): N 116.652 116.652 117.458 -0.806 RESID 63 (K): HA 4.057 4.057 4.141 -0.084 RESID 63 (K): C 174.784 174.784 176.215 -1.431 RESID 63 (K): CA 56.083 56.083 55.638 0.445 RESID 63 (K): CB 31.461 31.461 32.250 -0.789 RESID 63 (K): H 7.812 7.812 8.211 -0.399 RESID 64 (Q): N 115.445 115.445 114.224 1.221 RESID 64 (Q): HA 3.606 3.606 3.671 -0.065 RESID 64 (Q): C 175.550 175.550 174.977 0.573 RESID 64 (Q): CA 56.979 56.979 56.569 0.410 RESID 64 (Q): CB 26.248 26.248 25.172 1.076 RESID 64 (Q): H 7.642 7.642 8.000 -0.358 RESID 65 (L): N 115.724 115.724 118.138 -2.414 RESID 65 (L): HA 4.457 4.457 4.344 0.113 RESID 65 (L): C 175.979 175.979 175.484 0.495 RESID 65 (L): CA 54.654 54.654 54.126 0.528 RESID 65 (L): CB 41.950 41.950 41.626 0.324 RESID 65 (L): H 8.097 8.097 7.240 0.857 RESID 66 (Y): N 112.953 112.953 114.931 -1.978 RESID 66 (Y): HA 5.292 5.292 5.259 0.033 RESID 66 (Y): C 173.941 173.941 174.566 -0.625 RESID 66 (Y): CA 54.629 54.629 53.465 1.164 RESID 66 (Y): CB 39.748 39.748 40.622 -0.874 RESID 66 (Y): H 6.856 6.856 6.746 0.110 RESID 67 (D): N 122.196 122.196 121.745 0.451 RESID 67 (D): HA 4.438 4.438 4.707 -0.269 RESID 67 (D): C 176.779 176.779 177.703 -0.924 RESID 67 (D): CA 53.980 53.980 54.465 -0.485 RESID 67 (D): CB 43.532 43.532 43.088 0.444 RESID 67 (D): H 8.324 8.324 8.331 -0.007 RESID 68 (Q): N 123.042 123.042 124.220 -1.178 RESID 68 (Q): HA 3.886 3.886 4.089 -0.203 RESID 68 (Q): C 177.122 177.122 176.904 0.218 RESID 68 (Q): CA 59.031 59.031 58.453 0.578 RESID 68 (Q): CB 29.087 29.087 28.130 0.957 RESID 68 (Q): H 8.563 8.563 8.711 -0.148 RESID 69 (Q): N 115.263 115.263 117.286 -2.023 RESID 69 (Q): HA 4.357 4.357 4.380 -0.023 RESID 69 (Q): C 176.272 176.272 175.776 0.496 RESID 69 (Q): CA 57.129 57.129 56.643 0.486 RESID 69 (Q): CB 30.124 30.124 29.845 0.279 RESID 69 (Q): H 8.356 8.356 8.265 0.091 RESID 70 (E): N 122.549 122.549 119.354 3.195 RESID 70 (E): HA 4.519 4.519 4.527 -0.008 RESID 70 (E): C 175.953 175.953 175.793 0.160 RESID 70 (E): CA 54.957 54.957 55.409 -0.452 RESID 70 (E): CB 29.560 29.560 30.136 -0.576 RESID 70 (E): H 8.227 8.227 7.763 0.464 RESID 71 (Q): N 118.815 118.815 121.326 -2.511 RESID 71 (Q): HA 4.552 4.552 3.757 0.795 RESID 71 (Q): C 174.842 174.842 176.458 -1.616 RESID 71 (Q): CA 59.697 59.697 58.405 1.292 RESID 71 (Q): CB 27.930 27.930 28.389 -0.459 RESID 71 (Q): H 8.253 8.253 8.737 -0.484 RESID 72 (H): N 111.141 111.141 110.892 0.249 RESID 72 (H): HA 4.173 4.173 4.533 -0.360 RESID 72 (H): C 173.749 173.749 174.585 -0.836 RESID 72 (H): CA 56.259 56.259 55.316 0.942 RESID 72 (H): CB 31.072 31.072 29.405 1.667 RESID 72 (H): H 7.412 7.412 7.433 -0.021 RESID 73 (M): N 119.350 119.350 120.046 -0.696 RESID 73 (M): HA 4.584 4.584 4.507 0.077 RESID 73 (M): C 174.311 174.311 174.443 -0.132 RESID 73 (M): CA 53.186 53.186 53.420 -0.234 RESID 73 (M): CB 31.731 31.731 32.611 -0.880 RESID 73 (M): H 7.766 7.766 7.559 0.207 RESID 74 (V): N 122.542 122.542 123.707 -1.165 RESID 74 (V): HA 3.948 3.948 4.320 -0.372 RESID 74 (V): C 174.756 174.756 174.312 0.444 RESID 74 (V): CA 61.622 61.622 61.105 0.518 RESID 74 (V): CB 32.814 32.814 32.554 0.260 RESID 74 (V): H 8.456 8.456 8.478 -0.022 RESID 75 (Y): N 125.680 125.680 126.466 -0.786 RESID 75 (Y): HA 4.759 4.759 5.201 -0.442 RESID 75 (Y): C 174.923 174.923 175.263 -0.340 RESID 75 (Y): CA 57.812 57.812 57.093 0.719 RESID 75 (Y): CB 38.849 38.849 38.516 0.333 RESID 75 (Y): H 8.213 8.213 9.015 -0.802 RESID 76 (C): N 116.702 116.702 119.411 -2.709 RESID 76 (C): HA 4.739 4.739 4.566 0.173 RESID 76 (C): C 174.231 174.231 174.885 -0.654 RESID 76 (C): CA 56.103 56.103 58.706 -2.603 RESID 76 (C): CB 29.697 29.697 27.959 1.738 RESID 76 (C): H 8.307 8.307 8.837 -0.530 RESID 77 (G): N 111.569 111.569 109.345 2.224 RESID 77 (G): C 174.662 174.662 174.987 -0.325 RESID 77 (G): CA 47.149 47.149 46.523 0.626 RESID 77 (G): H 8.484 8.484 7.674 0.810 RESID 78 (G): N 113.022 113.022 113.240 -0.218 RESID 78 (G): C 172.811 172.811 174.150 -1.339 RESID 78 (G): CA 45.760 45.760 44.895 0.865 RESID 78 (G): H 8.889 8.889 8.551 0.338 RESID 79 (D): N 119.431 119.431 120.588 -1.157 RESID 79 (D): HA 4.888 4.888 5.230 -0.342 RESID 79 (D): C 176.302 176.302 175.928 0.374 RESID 79 (D): CA 53.093 53.093 52.563 0.530 RESID 79 (D): CB 47.264 47.264 43.470 3.794 RESID 79 (D): H 7.789 7.789 7.886 -0.097 RESID 80 (L): N 128.421 128.421 124.402 4.019 RESID 80 (L): HA 4.064 4.064 4.151 -0.087 RESID 80 (L): C 179.059 179.059 178.427 0.632 RESID 80 (L): CA 58.803 58.803 57.847 0.956 RESID 80 (L): CB 42.403 42.403 42.301 0.102 RESID 80 (L): H 8.549 8.549 8.980 -0.431 RESID 81 (L): N 118.633 118.633 120.082 -1.449 RESID 81 (L): HA 3.867 3.867 3.891 -0.024 RESID 81 (L): C 178.542 178.542 178.347 0.195 RESID 81 (L): CA 58.771 58.771 58.177 0.594 RESID 81 (L): CB 42.649 42.649 41.067 1.582 RESID 81 (L): H 9.973 9.973 8.029 1.944 RESID 82 (G): N 105.564 105.564 105.544 0.020 RESID 82 (G): C 176.907 176.907 175.876 1.031 RESID 82 (G): CA 48.063 48.063 47.044 1.019 RESID 82 (G): H 7.559 7.559 7.616 -0.057 RESID 83 (E): N 121.706 121.706 122.354 -0.648 RESID 83 (E): HA 3.982 3.982 4.086 -0.104 RESID 83 (E): C 179.215 179.215 178.791 0.424 RESID 83 (E): CA 59.161 59.161 58.947 0.214 RESID 83 (E): CB 29.493 29.493 29.578 -0.085 RESID 83 (E): H 7.536 7.536 8.097 -0.561 RESID 84 (L): N 118.455 118.455 121.594 -3.139 RESID 84 (L): HA 4.024 4.024 4.041 -0.017 RESID 84 (L): C 178.842 178.842 178.936 -0.094 RESID 84 (L): CA 57.475 57.475 57.392 0.083 RESID 84 (L): CB 42.487 42.487 41.511 0.976 RESID 84 (L): H 7.701 7.701 8.261 -0.560 RESID 85 (L): N 115.271 115.271 116.472 -1.201 RESID 85 (L): HA 3.776 3.776 3.950 -0.174 RESID 85 (L): C 177.773 177.773 177.872 -0.099 RESID 85 (L): CA 56.375 56.375 56.600 -0.225 RESID 85 (L): CB 43.893 43.893 42.398 1.495 RESID 85 (L): H 8.117 8.117 8.256 -0.139 RESID 86 (G): N 107.216 107.216 104.751 2.465 RESID 86 (G): C 174.090 174.090 173.727 0.363 RESID 86 (G): CA 46.315 46.315 45.102 1.213 RESID 86 (G): H 7.983 7.983 8.057 -0.074 RESID 87 (R): N 113.296 113.296 117.011 -3.715 RESID 87 (R): HA 4.654 4.654 4.696 -0.042 RESID 87 (R): C 174.720 174.720 175.084 -0.364 RESID 87 (R): CA 54.279 54.279 53.919 0.360 RESID 87 (R): CB 34.395 34.395 31.856 2.539 RESID 87 (R): H 7.411 7.411 7.604 -0.193 RESID 88 (Q): N 115.575 115.575 120.902 -5.327 RESID 88 (Q): HA 4.053 4.053 4.250 -0.197 RESID 88 (Q): C 175.946 175.946 175.067 0.879 RESID 88 (Q): CA 57.412 57.412 57.435 -0.023 RESID 88 (Q): CB 29.790 29.790 28.947 0.843 RESID 88 (Q): H 8.653 8.653 8.788 -0.135 RESID 89 (S): N 110.451 110.451 111.125 -0.674 RESID 89 (S): HA 5.428 5.428 5.177 0.251 RESID 89 (S): C 173.062 173.062 172.839 0.223 RESID 89 (S): CA 57.011 57.011 56.105 0.906 RESID 89 (S): CB 66.560 66.560 66.260 0.300 RESID 89 (S): H 7.625 7.625 7.356 0.269 RESID 90 (F): N 115.159 115.159 117.803 -2.644 RESID 90 (F): HA 4.685 4.685 4.898 -0.213 RESID 90 (F): C 170.337 170.337 172.609 -2.272 RESID 90 (F): CA 57.198 57.198 57.394 -0.196 RESID 90 (F): CB 40.412 40.412 40.508 -0.096 RESID 90 (F): H 8.549 8.549 8.060 0.489 RESID 91 (S): N 113.637 113.637 113.541 0.096 RESID 91 (S): HA 5.350 5.350 4.973 0.377 RESID 91 (S): C 178.100 178.100 174.919 3.181 RESID 91 (S): CA 54.748 54.748 56.200 -1.452 RESID 91 (S): CB 65.325 65.325 67.218 -1.893 RESID 91 (S): H 9.010 9.010 8.178 0.832 RESID 92 (V): N 120.560 120.560 120.501 0.059 RESID 92 (V): HA 3.908 3.908 3.896 0.012 RESID 92 (V): C 175.704 175.704 177.280 -1.576 RESID 92 (V): CA 64.000 64.000 65.626 -1.626 RESID 92 (V): CB 30.800 30.800 31.715 -0.915 RESID 92 (V): H 8.948 8.948 9.075 -0.127 RESID 93 (K): N 116.481 116.481 118.119 -1.638 RESID 93 (K): HA 3.947 3.947 4.289 -0.342 RESID 93 (K): C 177.088 177.088 176.137 0.951 RESID 93 (K): CA 57.699 57.699 57.102 0.597 RESID 93 (K): CB 32.258 32.258 33.228 -0.970 RESID 93 (K): H 8.086 8.086 7.691 0.395 RESID 94 (D): N 114.885 114.885 119.240 -4.355 RESID 94 (D): HA 4.942 4.942 5.114 -0.172 RESID 94 (D): C 173.021 173.021 175.017 -1.996 RESID 94 (D): CA 51.589 51.589 51.148 0.441 RESID 94 (D): CB 41.445 41.445 41.738 -0.293 RESID 94 (D): H 7.399 7.399 7.954 -0.555 RESID 95 (P): HA 4.418 4.418 4.893 -0.475 RESID 95 (P): CA 63.647 63.647 63.567 0.080 RESID 95 (P): CB 32.760 32.760 32.633 0.127 RESID 96 (S): N 118.790 118.790 117.485 1.305 RESID 96 (S): HA 4.219 4.219 4.132 0.087 RESID 96 (S): C 173.615 173.615 174.095 -0.480 RESID 96 (S): CA 64.525 64.525 64.217 0.308 RESID 96 (S): CB 61.994 61.994 60.977 1.017 RESID 96 (S): H 8.052 8.052 8.144 -0.092 RESID 97 (P): HA 4.347 4.347 4.318 0.029 RESID 97 (P): CA 66.016 66.016 65.261 0.755 RESID 97 (P): CB 31.612 31.612 31.345 0.267 RESID 98 (L): N 117.938 117.938 119.903 -1.965 RESID 98 (L): HA 3.596 3.596 3.862 -0.266 RESID 98 (L): C 178.196 178.196 179.105 -0.909 RESID 98 (L): CA 57.284 57.284 57.677 -0.393 RESID 98 (L): CB 41.409 41.409 41.332 0.077 RESID 98 (L): H 7.076 7.076 7.860 -0.784 RESID 99 (Y): N 117.957 117.957 117.449 0.508 RESID 99 (Y): HA 4.150 4.150 4.032 0.118 RESID 99 (Y): C 178.767 178.767 178.182 0.585 RESID 99 (Y): CA 61.223 61.223 61.801 -0.578 RESID 99 (Y): CB 37.038 37.038 37.578 -0.540 RESID 99 (Y): H 7.547 7.547 7.692 -0.145 RESID 100 (D): N 119.536 119.536 120.293 -0.757 RESID 100 (D): HA 4.326 4.326 4.377 -0.051 RESID 100 (D): C 177.737 177.737 178.150 -0.413 RESID 100 (D): CA 57.875 57.875 57.393 0.482 RESID 100 (D): CB 41.141 41.141 41.013 0.128 RESID 100 (D): H 8.292 8.292 7.952 0.340 RESID 101 (M): N 118.757 118.757 117.733 1.024 RESID 101 (M): HA 3.964 3.964 4.190 -0.226 RESID 101 (M): C 180.006 180.006 177.107 2.899 RESID 101 (M): CA 59.710 59.710 58.617 1.093 RESID 101 (M): CB 31.642 31.642 32.676 -1.034 RESID 101 (M): H 7.226 7.226 7.689 -0.463 RESID 102 (L): N 121.624 121.624 118.688 2.936 RESID 102 (L): HA 3.696 3.696 4.145 -0.449 RESID 102 (L): C 178.566 178.566 178.929 -0.363 RESID 102 (L): CA 58.927 58.927 56.939 1.988 RESID 102 (L): CB 41.485 41.485 41.836 -0.351 RESID 102 (L): H 8.472 8.472 7.896 0.576 RESID 103 (R): N 117.111 117.111 120.122 -3.011 RESID 103 (R): HA 3.970 3.970 4.154 -0.184 RESID 103 (R): C 178.818 178.818 177.714 1.104 RESID 103 (R): CA 59.503 59.503 58.376 1.127 RESID 103 (R): CB 30.295 30.295 29.743 0.552 RESID 103 (R): H 7.932 7.932 8.606 -0.674 RESID 104 (K): N 114.172 114.172 116.610 -2.438 RESID 104 (K): HA 4.222 4.222 4.369 -0.147 RESID 104 (K): C 177.556 177.556 177.842 -0.286 RESID 104 (K): CA 57.960 57.960 56.594 1.366 RESID 104 (K): CB 34.227 34.227 32.342 1.885 RESID 104 (K): H 7.157 7.157 7.917 -0.760 RESID 105 (N): N 114.145 114.145 117.132 -2.987 RESID 105 (N): HA 4.731 4.731 4.802 -0.071 RESID 105 (N): C 172.822 172.822 174.269 -1.447 RESID 105 (N): CA 54.843 54.843 54.691 0.152 RESID 105 (N): CB 42.645 42.645 40.912 1.733 RESID 105 (N): H 7.665 7.665 7.983 -0.318 RESID 106 (L): N 118.600 118.600 120.765 -2.165 RESID 106 (L): HA 4.671 4.671 4.749 -0.078 RESID 106 (L): C 175.658 175.658 174.516 1.142 RESID 106 (L): CA 54.158 54.158 54.386 -0.228 RESID 106 (L): CB 43.565 43.565 44.668 -1.103 RESID 106 (L): H 7.439 7.439 8.178 -0.739 RESID 107 (V): N 122.739 122.739 126.228 -3.489 RESID 107 (V): HA 4.208 4.208 4.370 -0.162 RESID 107 (V): C 176.054 176.054 175.107 0.947 RESID 107 (V): CA 62.216 62.216 61.213 1.003 RESID 107 (V): CB 33.580 33.580 34.452 -0.872 RESID 107 (V): H 8.182 8.182 8.122 0.060 RESID 108 (T): N 120.854 120.854 119.219 1.635 RESID 108 (T): HA 4.336 4.336 4.572 -0.236 RESID 108 (T): C 174.216 174.216 173.567 0.649 RESID 108 (T): CA 62.726 62.726 59.781 2.945 RESID 108 (T): CB 70.080 70.080 70.668 -0.589 RESID 108 (T): H 8.524 8.524 7.954 0.570 RESID 109 (L): N 125.529 125.529 124.997 0.532 RESID 109 (L): HA 4.352 4.352 4.340 0.012 RESID 109 (L): C 176.523 176.523 175.767 0.756 RESID 109 (L): CA 55.047 55.047 55.319 -0.272 RESID 109 (L): CB 42.590 42.590 42.056 0.534 RESID 109 (L): H 8.313 8.313 8.563 -0.250 RESID 110 (A): N 125.099 125.099 126.016 -0.917 RESID 110 (A): HA 4.366 4.366 4.567 -0.201 RESID 110 (A): C 176.847 176.847 175.777 1.070 RESID 110 (A): CA 52.628 52.628 51.736 0.892 RESID 110 (A): CB 19.706 19.706 21.193 -1.487 RESID 110 (A): H 8.257 8.257 8.047 0.210 N HA C CA CB H RESID 25 (N): -0.775 -0.193 0.556 0.767 0.904 -0.178 RESID 26 (Q): 0.583 0.068 0.715 1.588 -0.300 0.735 RESID 27 (V): -6.139 0.577 -0.869 -1.565 2.325 1.229 RESID 28 (R): -4.094 0.257 0.004 -0.690 2.397 0.349 RESID 29 (P): ----- 0.454 ----- -0.278 -0.276 ----- RESID 30 (K): 1.948 0.064 -0.992 1.308 0.615 0.016 RESID 31 (L): -2.222 -0.079 -2.587 0.351 1.179 -0.310 RESID 32 (P): ----- -0.154 ----- 1.009 0.222 ----- RESID 33 (L): -6.051 -0.087 -1.636 -1.632 0.097 -0.879 RESID 34 (L): 0.958 -0.452 -0.670 0.647 0.559 -0.277 RESID 35 (K): -4.816 -0.189 1.423 0.646 0.651 -0.217 RESID 36 (I): 0.390 -0.473 -1.769 0.804 0.838 -0.966 RESID 37 (L): -3.428 -0.371 0.669 -0.258 -1.989 0.049 RESID 38 (H): 0.269 0.457 2.071 -1.214 1.275 0.322 RESID 39 (A): 1.862 0.054 0.151 0.496 -0.308 -0.259 RESID 40 (A): -1.082 0.076 -1.868 -0.495 1.022 -0.175 RESID 41 (G): -3.715 ----- 0.183 0.216 ----- -0.047 RESID 42 (A): 1.408 0.151 -1.296 0.951 0.473 -0.050 RESID 43 (Q): -5.687 -0.199 -0.140 -0.438 3.225 0.024 RESID 44 (G): 1.765 ----- 1.231 -0.742 ----- 0.734 RESID 45 (E): -4.317 0.198 -0.373 0.967 1.473 0.033 RESID 46 (M): -2.202 0.618 0.252 0.166 1.853 -0.193 RESID 47 (F): -0.889 0.050 1.741 1.529 5.747 -0.287 RESID 48 (T): 0.449 0.459 0.831 1.429 0.030 0.849 RESID 49 (V): -0.039 -0.204 0.443 1.214 -0.619 0.107 RESID 50 (K): 2.621 -0.144 1.658 1.406 1.003 -0.228 RESID 51 (E): -0.727 0.022 0.122 1.255 1.526 0.309 RESID 52 (V): 0.997 -0.282 -0.656 2.166 0.469 -0.312 RESID 53 (M): -1.754 0.076 1.227 0.225 1.498 0.165 RESID 54 (H): -1.449 -0.036 1.701 -0.158 1.009 0.798 RESID 55 (Y): -0.081 -0.336 -0.061 2.901 2.027 1.070 RESID 56 (L): 0.627 -0.072 -0.572 1.127 1.488 0.930 RESID 57 (G): -2.086 ----- -0.122 -0.029 ----- -0.178 RESID 58 (Q): -2.813 -0.175 -0.333 0.149 0.509 -0.285 RESID 59 (Y): -1.485 -0.383 -1.318 0.515 0.014 0.303 RESID 60 (I): -2.856 -0.367 -0.307 -0.215 0.396 -1.103 RESID 61 (M): -3.655 0.196 2.656 -0.899 -1.139 -0.341 RESID 62 (V): 1.252 0.071 0.865 1.102 0.447 0.782 RESID 63 (K): -0.806 -0.084 -1.431 0.445 -0.789 -0.399 RESID 64 (Q): 1.221 -0.065 0.573 0.410 1.076 -0.358 RESID 65 (L): -2.414 0.113 0.495 0.528 0.324 0.857 RESID 66 (Y): -1.978 0.033 -0.625 1.164 -0.874 0.110 RESID 67 (D): 0.451 -0.269 -0.924 -0.485 0.444 -0.007 RESID 68 (Q): -1.178 -0.203 0.218 0.578 0.957 -0.148 RESID 69 (Q): -2.023 -0.023 0.496 0.486 0.279 0.091 RESID 70 (E): 3.195 -0.008 0.160 -0.452 -0.576 0.464 RESID 71 (Q): -2.511 0.795 -1.616 1.292 -0.459 -0.484 RESID 72 (H): 0.249 -0.360 -0.836 0.942 1.667 -0.021 RESID 73 (M): -0.696 0.077 -0.132 -0.234 -0.880 0.207 RESID 74 (V): -1.165 -0.372 0.444 0.518 0.260 -0.022 RESID 75 (Y): -0.786 -0.442 -0.340 0.719 0.333 -0.802 RESID 76 (C): -2.709 0.173 -0.654 -2.603 1.738 -0.530 RESID 77 (G): 2.224 ----- -0.325 0.626 ----- 0.810 RESID 78 (G): -0.218 ----- -1.339 0.865 ----- 0.338 RESID 79 (D): -1.157 -0.342 0.374 0.530 3.794 -0.097 RESID 80 (L): 4.019 -0.087 0.632 0.956 0.102 -0.431 RESID 81 (L): -1.449 -0.024 0.195 0.594 1.582 1.944 RESID 82 (G): 0.020 ----- 1.031 1.019 ----- -0.057 RESID 83 (E): -0.648 -0.104 0.424 0.214 -0.085 -0.561 RESID 84 (L): -3.139 -0.017 -0.094 0.083 0.976 -0.560 RESID 85 (L): -1.201 -0.174 -0.099 -0.225 1.495 -0.139 RESID 86 (G): 2.465 ----- 0.363 1.213 ----- -0.074 RESID 87 (R): -3.715 -0.042 -0.364 0.360 2.539 -0.193 RESID 88 (Q): -5.327 -0.197 0.879 -0.023 0.843 -0.135 RESID 89 (S): -0.674 0.251 0.223 0.906 0.300 0.269 RESID 90 (F): -2.644 -0.213 -2.272 -0.196 -0.096 0.489 RESID 91 (S): 0.096 0.377 3.181 -1.452 -1.893 0.832 RESID 92 (V): 0.059 0.012 -1.576 -1.626 -0.915 -0.127 RESID 93 (K): -1.638 -0.342 0.951 0.597 -0.970 0.395 RESID 94 (D): -4.355 -0.172 -1.996 0.441 -0.293 -0.555 RESID 95 (P): ----- -0.475 ----- 0.080 0.127 ----- RESID 96 (S): 1.305 0.087 -0.480 0.308 1.017 -0.092 RESID 97 (P): ----- 0.029 ----- 0.755 0.267 ----- RESID 98 (L): -1.965 -0.266 -0.909 -0.393 0.077 -0.784 RESID 99 (Y): 0.508 0.118 0.585 -0.578 -0.540 -0.145 RESID 100 (D): -0.757 -0.051 -0.413 0.482 0.128 0.340 RESID 101 (M): 1.024 -0.226 2.899 1.093 -1.034 -0.463 RESID 102 (L): 2.936 -0.449 -0.363 1.988 -0.351 0.576 RESID 103 (R): -3.011 -0.184 1.104 1.127 0.552 -0.674 RESID 104 (K): -2.438 -0.147 -0.286 1.366 1.885 -0.760 RESID 105 (N): -2.987 -0.071 -1.447 0.152 1.733 -0.318 RESID 106 (L): -2.165 -0.078 1.142 -0.228 -1.103 -0.739 RESID 107 (V): -3.489 -0.162 0.947 1.003 -0.872 0.060 RESID 108 (T): 1.635 -0.236 0.649 2.945 -0.589 0.570 RESID 109 (L): 0.532 0.012 0.756 -0.272 0.534 -0.250 RESID 110 (A): -0.917 -0.201 1.070 0.892 -1.487 0.210 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 83 Average Difference: 1.034 +/- 2.204 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 94 Average Difference: 0.043 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 83 Average Difference: -0.053 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 87 Average Difference: -0.408 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 80 Average Difference: -0.522 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 83 Average Difference: -0.012 +/- 0.537 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 119.601 1.067 RESID 24 (I): HA 4.147 4.147 3.828 0.319 RESID 24 (I): C 175.650 175.650 175.305 0.345 RESID 24 (I): CA 61.342 61.342 61.681 -0.339 RESID 24 (I): CB 39.067 39.067 38.255 0.812 RESID 24 (I): H 8.119 8.119 7.834 0.285 RESID 25 (N): N 122.032 122.032 123.647 -1.615 RESID 25 (N): HA 4.704 4.704 4.881 -0.177 RESID 25 (N): C 174.775 174.775 173.951 0.824 RESID 25 (N): CA 53.730 53.730 52.929 0.801 RESID 25 (N): CB 39.406 39.406 38.719 0.687 RESID 25 (N): H 8.446 8.446 8.651 -0.205 RESID 26 (Q): N 118.655 118.655 118.792 -0.137 RESID 26 (Q): HA 4.587 4.587 4.722 -0.135 RESID 26 (Q): C 175.291 175.291 174.522 0.769 RESID 26 (Q): CA 55.702 55.702 54.741 0.961 RESID 26 (Q): CB 32.258 32.258 32.245 0.014 RESID 26 (Q): H 8.215 8.215 7.458 0.757 RESID 27 (V): N 113.749 113.749 119.638 -5.889 RESID 27 (V): HA 4.867 4.867 4.244 0.623 RESID 27 (V): C 173.900 173.900 175.295 -1.395 RESID 27 (V): CA 59.116 59.116 61.164 -2.048 RESID 27 (V): CB 36.104 36.104 34.633 1.471 RESID 27 (V): H 9.417 9.417 8.389 1.028 RESID 28 (R): N 121.515 121.515 124.966 -3.451 RESID 28 (R): HA 5.457 5.457 5.158 0.299 RESID 28 (R): C 175.090 175.090 175.065 0.025 RESID 28 (R): CA 52.571 52.571 53.425 -0.854 RESID 28 (R): CB 33.674 33.674 31.150 2.524 RESID 28 (R): H 8.901 8.901 8.457 0.444 RESID 29 (P): HA 4.995 4.995 4.309 0.686 RESID 29 (P): CA 62.052 62.052 62.552 -0.500 RESID 29 (P): CB 32.261 32.261 32.434 -0.172 RESID 30 (K): N 121.291 121.291 120.382 0.909 RESID 30 (K): HA 4.201 4.201 4.156 0.045 RESID 30 (K): C 177.557 177.557 178.477 -0.920 RESID 30 (K): CA 57.722 57.722 56.329 1.393 RESID 30 (K): CB 33.995 33.995 33.500 0.495 RESID 30 (K): H 8.476 8.476 8.680 -0.204 RESID 31 (L): N 121.578 121.578 123.488 -1.910 RESID 31 (L): HA 4.055 4.055 4.086 -0.031 RESID 31 (L): C 174.261 174.261 176.920 -2.659 RESID 31 (L): CA 60.196 60.196 59.818 0.378 RESID 31 (L): CB 39.850 39.850 39.628 0.222 RESID 31 (L): H 8.584 8.584 8.857 -0.273 RESID 32 (P): HA 4.133 4.133 4.285 -0.152 RESID 32 (P): CA 66.578 66.578 65.292 1.286 RESID 32 (P): CB 31.477 31.477 31.278 0.199 RESID 33 (L): N 113.190 113.190 118.029 -4.839 RESID 33 (L): HA 3.975 3.975 4.157 -0.182 RESID 33 (L): C 177.726 177.726 179.234 -1.508 RESID 33 (L): CA 56.140 56.140 56.917 -0.777 RESID 33 (L): CB 41.847 41.847 41.565 0.282 RESID 33 (L): H 6.605 6.605 7.566 -0.961 RESID 34 (L): N 121.683 121.683 120.700 0.983 RESID 34 (L): HA 3.382 3.382 3.894 -0.512 RESID 34 (L): C 177.321 177.321 177.959 -0.638 RESID 34 (L): CA 58.237 58.237 57.508 0.729 RESID 34 (L): CB 41.911 41.911 41.381 0.530 RESID 34 (L): H 8.399 8.399 8.635 -0.236 RESID 35 (K): N 114.524 114.524 118.936 -4.412 RESID 35 (K): HA 3.793 3.793 3.991 -0.198 RESID 35 (K): C 180.207 180.207 178.748 1.459 RESID 35 (K): CA 60.071 60.071 59.432 0.639 RESID 35 (K): CB 32.469 32.469 31.758 0.711 RESID 35 (K): H 7.940 7.940 7.590 0.350 RESID 36 (I): N 119.857 119.857 119.424 0.433 RESID 36 (I): HA 3.304 3.304 3.594 -0.290 RESID 36 (I): C 176.418 176.418 177.648 -1.230 RESID 36 (I): CA 64.480 64.480 64.531 -0.051 RESID 36 (I): CB 37.604 37.604 37.492 0.112 RESID 36 (I): H 6.742 6.742 7.445 -0.703 RESID 37 (L): N 116.695 116.695 119.582 -2.887 RESID 37 (L): HA 3.522 3.522 3.885 -0.363 RESID 37 (L): C 180.263 180.263 179.401 0.862 RESID 37 (L): CA 58.280 58.280 58.557 -0.277 RESID 37 (L): CB 39.138 39.138 41.271 -2.133 RESID 37 (L): H 7.595 7.595 7.495 0.100 RESID 38 (H): N 117.829 117.829 117.140 0.689 RESID 38 (H): HA 4.682 4.682 4.205 0.477 RESID 38 (H): C 180.133 180.133 178.093 2.040 RESID 38 (H): CA 57.291 57.291 58.400 -1.109 RESID 38 (H): CB 31.411 31.411 30.208 1.203 RESID 38 (H): H 8.955 8.955 8.521 0.434 RESID 39 (A): N 124.006 124.006 121.857 2.149 RESID 39 (A): HA 4.246 4.246 4.238 0.008 RESID 39 (A): C 178.835 178.835 178.504 0.331 RESID 39 (A): CA 55.085 55.085 54.471 0.614 RESID 39 (A): CB 18.111 18.111 18.469 -0.358 RESID 39 (A): H 7.945 7.945 8.317 -0.372 RESID 40 (A): N 118.201 118.201 119.547 -1.346 RESID 40 (A): HA 4.421 4.421 4.393 0.028 RESID 40 (A): C 176.261 176.261 177.973 -1.712 RESID 40 (A): CA 52.136 52.136 52.441 -0.305 RESID 40 (A): CB 21.112 21.112 20.310 0.802 RESID 40 (A): H 7.665 7.665 7.525 0.140 RESID 41 (G): N 103.920 103.920 107.663 -3.743 RESID 41 (G): C 174.412 174.412 173.940 0.472 RESID 41 (G): CA 44.967 44.967 44.715 0.252 RESID 41 (G): H 7.683 7.683 7.706 -0.023 RESID 42 (A): N 123.582 123.582 121.699 1.883 RESID 42 (A): HA 3.635 3.635 3.368 0.267 RESID 42 (A): C 175.772 175.772 176.982 -1.210 RESID 42 (A): CA 52.680 52.680 50.908 1.772 RESID 42 (A): CB 19.356 19.356 19.352 0.003 RESID 42 (A): H 7.578 7.578 7.790 -0.212 RESID 43 (Q): N 116.996 116.996 121.569 -4.573 RESID 43 (Q): HA 4.349 4.349 4.469 -0.120 RESID 43 (Q): C 175.528 175.528 175.453 0.075 RESID 43 (Q): CA 54.651 54.651 55.230 -0.579 RESID 43 (Q): CB 32.414 32.414 28.960 3.454 RESID 43 (Q): H 8.481 8.481 8.417 0.064 RESID 44 (G): N 108.128 108.128 105.739 2.389 RESID 44 (G): C 173.892 173.892 172.874 1.018 RESID 44 (G): CA 44.698 44.698 44.951 -0.253 RESID 44 (G): H 8.510 8.510 7.907 0.603 RESID 45 (E): N 114.113 114.113 118.324 -4.211 RESID 45 (E): HA 4.608 4.608 4.475 0.133 RESID 45 (E): C 174.007 174.007 174.453 -0.446 RESID 45 (E): CA 56.829 56.829 56.265 0.564 RESID 45 (E): CB 33.051 33.051 31.440 1.611 RESID 45 (E): H 8.245 8.245 8.510 -0.265 RESID 46 (M): N 115.322 115.322 117.517 -2.195 RESID 46 (M): HA 5.051 5.051 4.427 0.624 RESID 46 (M): C 174.637 174.637 174.495 0.142 RESID 46 (M): CA 54.264 54.264 54.390 -0.126 RESID 46 (M): CB 35.854 35.854 33.919 1.935 RESID 46 (M): H 6.872 6.872 7.104 -0.232 RESID 47 (F): N 119.008 119.008 120.001 -0.993 RESID 47 (F): HA 5.094 5.094 5.106 -0.012 RESID 47 (F): C 175.742 175.742 175.124 0.618 RESID 47 (F): CA 57.338 57.338 55.462 1.876 RESID 47 (F): CB 46.912 46.912 41.458 5.454 RESID 47 (F): H 8.623 8.623 8.984 -0.361 RESID 48 (T): N 110.544 110.544 112.496 -1.952 RESID 48 (T): HA 4.990 4.990 4.543 0.447 RESID 48 (T): C 176.666 176.666 175.873 0.793 RESID 48 (T): CA 61.095 61.095 60.353 0.742 RESID 48 (T): CB 71.136 71.136 70.783 0.353 RESID 48 (T): H 9.108 9.108 9.374 -0.266 RESID 49 (V): N 121.588 121.588 122.064 -0.476 RESID 49 (V): HA 3.381 3.381 3.534 -0.153 RESID 49 (V): C 177.726 177.726 177.306 0.420 RESID 49 (V): CA 68.241 68.241 67.384 0.857 RESID 49 (V): CB 31.555 31.555 31.321 0.234 RESID 49 (V): H 9.044 9.044 8.998 0.046 RESID 50 (K): N 118.341 118.341 116.512 1.829 RESID 50 (K): HA 3.959 3.959 4.026 -0.067 RESID 50 (K): C 180.060 180.060 177.998 2.062 RESID 50 (K): CA 60.356 60.356 58.879 1.477 RESID 50 (K): CB 32.839 32.839 31.600 1.239 RESID 50 (K): H 8.132 8.132 8.378 -0.246 RESID 51 (E): N 119.521 119.521 120.228 -0.707 RESID 51 (E): HA 4.046 4.046 3.901 0.145 RESID 51 (E): C 178.583 178.583 178.366 0.217 RESID 51 (E): CA 59.903 59.903 58.951 0.952 RESID 51 (E): CB 31.456 31.456 30.073 1.383 RESID 51 (E): H 7.877 7.877 7.410 0.467 RESID 52 (V): N 119.044 119.044 117.391 1.653 RESID 52 (V): HA 3.250 3.250 3.419 -0.169 RESID 52 (V): C 177.546 177.546 178.006 -0.460 RESID 52 (V): CA 67.901 67.901 65.774 2.127 RESID 52 (V): CB 31.377 31.377 31.606 -0.229 RESID 52 (V): H 8.245 8.245 8.335 -0.090 RESID 53 (M): N 114.669 114.669 116.379 -1.710 RESID 53 (M): HA 4.198 4.198 3.956 0.242 RESID 53 (M): C 178.699 178.699 177.098 1.601 RESID 53 (M): CA 57.748 57.748 58.383 -0.635 RESID 53 (M): CB 32.680 32.680 31.959 0.721 RESID 53 (M): H 8.188 8.188 8.041 0.147 RESID 54 (H): N 118.909 118.909 120.890 -1.981 RESID 54 (H): HA 4.117 4.117 4.124 -0.007 RESID 54 (H): C 178.675 178.675 177.064 1.611 RESID 54 (H): CA 60.272 60.272 60.536 -0.264 RESID 54 (H): CB 30.597 30.597 29.749 0.848 RESID 54 (H): H 8.091 8.091 7.457 0.634 RESID 55 (Y): N 116.769 116.769 116.845 -0.076 RESID 55 (Y): HA 3.852 3.852 4.242 -0.390 RESID 55 (Y): C 177.794 177.794 177.980 -0.186 RESID 55 (Y): CA 63.717 63.717 60.676 3.041 RESID 55 (Y): CB 39.129 39.129 37.133 1.996 RESID 55 (Y): H 8.468 8.468 7.281 1.187 RESID 56 (L): N 120.819 120.819 120.500 0.319 RESID 56 (L): HA 3.809 3.809 3.948 -0.139 RESID 56 (L): C 178.484 178.484 179.116 -0.632 RESID 56 (L): CA 58.622 58.622 57.503 1.119 RESID 56 (L): CB 42.581 42.581 41.166 1.415 RESID 56 (L): H 8.455 8.455 7.278 1.177 RESID 57 (G): N 104.896 104.896 107.050 -2.154 RESID 57 (G): C 175.647 175.647 175.787 -0.140 RESID 57 (G): CA 47.239 47.239 47.305 -0.066 RESID 57 (G): H 7.691 7.691 8.262 -0.571 RESID 58 (Q): N 119.080 119.080 121.862 -2.782 RESID 58 (Q): HA 3.812 3.812 3.982 -0.170 RESID 58 (Q): C 177.429 177.429 177.724 -0.295 RESID 58 (Q): CA 58.678 58.678 58.550 0.128 RESID 58 (Q): CB 28.875 28.875 28.378 0.497 RESID 58 (Q): H 7.704 7.704 8.160 -0.456 RESID 59 (Y): N 120.995 120.995 122.211 -1.216 RESID 59 (Y): HA 3.804 3.804 4.211 -0.407 RESID 59 (Y): C 176.215 176.215 177.477 -1.262 RESID 59 (Y): CA 62.565 62.565 62.152 0.413 RESID 59 (Y): CB 38.619 38.619 38.705 -0.086 RESID 59 (Y): H 8.500 8.500 8.021 0.479 RESID 60 (I): N 116.532 116.532 119.678 -3.146 RESID 60 (I): HA 3.303 3.303 3.595 -0.292 RESID 60 (I): C 177.952 177.952 178.093 -0.141 RESID 60 (I): CA 65.547 65.547 65.433 0.114 RESID 60 (I): CB 38.431 38.431 38.000 0.431 RESID 60 (I): H 7.585 7.585 8.712 -1.127 RESID 61 (M): N 115.556 115.556 119.100 -3.544 RESID 61 (M): HA 4.547 4.547 4.333 0.214 RESID 61 (M): C 180.579 180.579 178.337 2.242 RESID 61 (M): CA 57.563 57.563 58.246 -0.683 RESID 61 (M): CB 31.473 31.473 32.216 -0.743 RESID 61 (M): H 7.707 7.707 8.098 -0.391 RESID 62 (V): N 120.872 120.872 118.465 2.407 RESID 62 (V): HA 3.828 3.828 3.724 0.104 RESID 62 (V): C 178.786 178.786 177.533 1.253 RESID 62 (V): CA 66.112 66.112 64.662 1.450 RESID 62 (V): CB 31.991 31.991 32.035 -0.044 RESID 62 (V): H 9.009 9.009 8.362 0.647 RESID 63 (K): N 116.652 116.652 117.738 -1.086 RESID 63 (K): HA 4.057 4.057 4.101 -0.044 RESID 63 (K): C 174.784 174.784 175.748 -0.964 RESID 63 (K): CA 56.083 56.083 55.460 0.623 RESID 63 (K): CB 31.461 31.461 31.965 -0.504 RESID 63 (K): H 7.812 7.812 8.007 -0.195 RESID 64 (Q): N 115.445 115.445 114.228 1.217 RESID 64 (Q): HA 3.606 3.606 3.397 0.209 RESID 64 (Q): C 175.550 175.550 174.924 0.626 RESID 64 (Q): CA 56.979 56.979 56.470 0.509 RESID 64 (Q): CB 26.248 26.248 25.196 1.052 RESID 64 (Q): H 7.642 7.642 7.930 -0.288 RESID 65 (L): N 115.724 115.724 118.286 -2.562 RESID 65 (L): HA 4.457 4.457 4.332 0.125 RESID 65 (L): C 175.979 175.979 175.408 0.571 RESID 65 (L): CA 54.654 54.654 54.072 0.582 RESID 65 (L): CB 41.950 41.950 41.689 0.261 RESID 65 (L): H 8.097 8.097 7.063 1.034 RESID 66 (Y): N 112.953 112.953 114.814 -1.861 RESID 66 (Y): HA 5.292 5.292 5.152 0.140 RESID 66 (Y): C 173.941 173.941 174.445 -0.504 RESID 66 (Y): CA 54.629 54.629 53.449 1.180 RESID 66 (Y): CB 39.748 39.748 40.462 -0.714 RESID 66 (Y): H 6.856 6.856 6.766 0.090 RESID 67 (D): N 122.196 122.196 120.895 1.301 RESID 67 (D): HA 4.438 4.438 4.784 -0.346 RESID 67 (D): C 176.779 176.779 177.231 -0.452 RESID 67 (D): CA 53.980 53.980 54.416 -0.437 RESID 67 (D): CB 43.532 43.532 43.477 0.055 RESID 67 (D): H 8.324 8.324 8.490 -0.166 RESID 68 (Q): N 123.042 123.042 122.372 0.670 RESID 68 (Q): HA 3.886 3.886 4.235 -0.349 RESID 68 (Q): C 177.122 177.122 177.518 -0.396 RESID 68 (Q): CA 59.031 59.031 58.146 0.885 RESID 68 (Q): CB 29.087 29.087 28.628 0.459 RESID 68 (Q): H 8.563 8.563 8.683 -0.120 RESID 69 (Q): N 115.263 115.263 116.975 -1.712 RESID 69 (Q): HA 4.357 4.357 4.263 0.094 RESID 69 (Q): C 176.272 176.272 176.462 -0.190 RESID 69 (Q): CA 57.129 57.129 56.776 0.353 RESID 69 (Q): CB 30.124 30.124 29.417 0.707 RESID 69 (Q): H 8.356 8.356 8.256 0.100 RESID 70 (E): N 122.549 122.549 119.759 2.790 RESID 70 (E): HA 4.519 4.519 4.452 0.067 RESID 70 (E): C 175.953 175.953 175.687 0.266 RESID 70 (E): CA 54.957 54.957 55.233 -0.276 RESID 70 (E): CB 29.560 29.560 29.724 -0.164 RESID 70 (E): H 8.227 8.227 7.651 0.576 RESID 71 (Q): N 118.815 118.815 121.558 -2.743 RESID 71 (Q): HA 4.552 4.552 3.636 0.916 RESID 71 (Q): C 174.842 174.842 176.394 -1.552 RESID 71 (Q): CA 59.697 59.697 58.258 1.439 RESID 71 (Q): CB 27.930 27.930 28.299 -0.369 RESID 71 (Q): H 8.253 8.253 8.710 -0.457 RESID 72 (H): N 111.141 111.141 111.009 0.132 RESID 72 (H): HA 4.173 4.173 4.460 -0.287 RESID 72 (H): C 173.749 173.749 174.669 -0.920 RESID 72 (H): CA 56.259 56.259 55.145 1.114 RESID 72 (H): CB 31.072 31.072 29.523 1.549 RESID 72 (H): H 7.412 7.412 7.343 0.069 RESID 73 (M): N 119.350 119.350 121.494 -2.144 RESID 73 (M): HA 4.584 4.584 4.468 0.116 RESID 73 (M): C 174.311 174.311 173.984 0.327 RESID 73 (M): CA 53.186 53.186 54.185 -0.999 RESID 73 (M): CB 31.731 31.731 33.285 -1.554 RESID 73 (M): H 7.766 7.766 7.320 0.446 RESID 74 (V): N 122.542 122.542 126.982 -4.440 RESID 74 (V): HA 3.948 3.948 4.317 -0.369 RESID 74 (V): C 174.756 174.756 174.165 0.591 RESID 74 (V): CA 61.622 61.622 61.035 0.587 RESID 74 (V): CB 32.814 32.814 32.714 0.100 RESID 74 (V): H 8.456 8.456 8.512 -0.056 RESID 75 (Y): N 125.680 125.680 125.976 -0.296 RESID 75 (Y): HA 4.759 4.759 5.227 -0.468 RESID 75 (Y): C 174.923 174.923 174.915 0.008 RESID 75 (Y): CA 57.812 57.812 57.258 0.554 RESID 75 (Y): CB 38.849 38.849 40.353 -1.504 RESID 75 (Y): H 8.213 8.213 9.030 -0.817 RESID 76 (C): N 116.702 116.702 120.474 -3.772 RESID 76 (C): HA 4.739 4.739 4.768 -0.029 RESID 76 (C): C 174.231 174.231 175.353 -1.122 RESID 76 (C): CA 56.103 56.103 57.811 -1.708 RESID 76 (C): CB 29.697 29.697 28.921 0.777 RESID 76 (C): H 8.307 8.307 9.128 -0.821 RESID 77 (G): N 111.569 111.569 109.669 1.900 RESID 77 (G): C 174.662 174.662 175.093 -0.431 RESID 77 (G): CA 47.149 47.149 46.722 0.427 RESID 77 (G): H 8.484 8.484 8.198 0.286 RESID 78 (G): N 113.022 113.022 113.166 -0.144 RESID 78 (G): C 172.811 172.811 173.918 -1.107 RESID 78 (G): CA 45.760 45.760 44.747 1.013 RESID 78 (G): H 8.889 8.889 8.517 0.372 RESID 79 (D): N 119.431 119.431 120.040 -0.609 RESID 79 (D): HA 4.888 4.888 4.767 0.121 RESID 79 (D): C 176.302 176.302 176.862 -0.560 RESID 79 (D): CA 53.093 53.093 53.547 -0.454 RESID 79 (D): CB 47.264 47.264 43.087 4.177 RESID 79 (D): H 7.789 7.789 7.905 -0.116 RESID 80 (L): N 128.421 128.421 124.704 3.717 RESID 80 (L): HA 4.064 4.064 4.086 -0.022 RESID 80 (L): C 179.059 179.059 178.704 0.355 RESID 80 (L): CA 58.803 58.803 58.185 0.618 RESID 80 (L): CB 42.403 42.403 42.212 0.190 RESID 80 (L): H 8.549 8.549 9.042 -0.493 RESID 81 (L): N 118.633 118.633 120.173 -1.540 RESID 81 (L): HA 3.867 3.867 3.846 0.021 RESID 81 (L): C 178.542 178.542 178.377 0.165 RESID 81 (L): CA 58.771 58.771 58.363 0.408 RESID 81 (L): CB 42.649 42.649 41.283 1.366 RESID 81 (L): H 9.973 9.973 8.738 1.235 RESID 82 (G): N 105.564 105.564 104.991 0.573 RESID 82 (G): C 176.907 176.907 175.816 1.091 RESID 82 (G): CA 48.063 48.063 46.905 1.158 RESID 82 (G): H 7.559 7.559 7.537 0.022 RESID 83 (E): N 121.706 121.706 122.503 -0.797 RESID 83 (E): HA 3.982 3.982 4.073 -0.091 RESID 83 (E): C 179.215 179.215 178.274 0.941 RESID 83 (E): CA 59.161 59.161 58.708 0.453 RESID 83 (E): CB 29.493 29.493 29.294 0.199 RESID 83 (E): H 7.536 7.536 7.966 -0.430 RESID 84 (L): N 118.455 118.455 119.825 -1.370 RESID 84 (L): HA 4.024 4.024 4.030 -0.006 RESID 84 (L): C 178.842 178.842 178.420 0.422 RESID 84 (L): CA 57.475 57.475 57.533 -0.058 RESID 84 (L): CB 42.487 42.487 42.233 0.254 RESID 84 (L): H 7.701 7.701 8.104 -0.403 RESID 85 (L): N 115.271 115.271 116.404 -1.133 RESID 85 (L): HA 3.776 3.776 4.176 -0.400 RESID 85 (L): C 177.773 177.773 177.560 0.213 RESID 85 (L): CA 56.375 56.375 55.476 0.899 RESID 85 (L): CB 43.893 43.893 43.015 0.878 RESID 85 (L): H 8.117 8.117 7.897 0.220 RESID 86 (G): N 107.216 107.216 106.025 1.191 RESID 86 (G): C 174.090 174.090 173.871 0.219 RESID 86 (G): CA 46.315 46.315 45.664 0.650 RESID 86 (G): H 7.983 7.983 8.059 -0.076 RESID 87 (R): N 113.296 113.296 116.772 -3.476 RESID 87 (R): HA 4.654 4.654 4.703 -0.049 RESID 87 (R): C 174.720 174.720 175.087 -0.367 RESID 87 (R): CA 54.279 54.279 53.842 0.437 RESID 87 (R): CB 34.395 34.395 31.824 2.571 RESID 87 (R): H 7.411 7.411 7.510 -0.099 RESID 88 (Q): N 115.575 115.575 120.371 -4.796 RESID 88 (Q): HA 4.053 4.053 4.344 -0.291 RESID 88 (Q): C 175.946 175.946 175.255 0.691 RESID 88 (Q): CA 57.412 57.412 57.554 -0.143 RESID 88 (Q): CB 29.790 29.790 29.106 0.684 RESID 88 (Q): H 8.653 8.653 8.860 -0.207 RESID 89 (S): N 110.451 110.451 112.441 -1.990 RESID 89 (S): HA 5.428 5.428 5.356 0.071 RESID 89 (S): C 173.062 173.062 173.013 0.049 RESID 89 (S): CA 57.011 57.011 56.861 0.150 RESID 89 (S): CB 66.560 66.560 65.871 0.689 RESID 89 (S): H 7.625 7.625 7.606 0.019 RESID 90 (F): N 115.159 115.159 116.964 -1.805 RESID 90 (F): HA 4.685 4.685 4.916 -0.231 RESID 90 (F): C 170.337 170.337 172.316 -1.979 RESID 90 (F): CA 57.198 57.198 57.336 -0.138 RESID 90 (F): CB 40.412 40.412 40.316 0.096 RESID 90 (F): H 8.549 8.549 7.908 0.641 RESID 91 (S): N 113.637 113.637 114.476 -0.839 RESID 91 (S): HA 5.350 5.350 5.174 0.176 RESID 91 (S): C 178.100 178.100 176.341 1.759 RESID 91 (S): CA 54.748 54.748 54.590 0.158 RESID 91 (S): CB 65.325 65.325 65.780 -0.455 RESID 91 (S): H 9.010 9.010 8.418 0.592 RESID 92 (V): N 120.560 120.560 122.356 -1.796 RESID 92 (V): HA 3.908 3.908 3.998 -0.090 RESID 92 (V): C 175.704 175.704 176.323 -0.619 RESID 92 (V): CA 64.000 64.000 65.073 -1.073 RESID 92 (V): CB 30.800 30.800 32.073 -1.273 RESID 92 (V): H 8.948 8.948 8.688 0.260 RESID 93 (K): N 116.481 116.481 118.901 -2.420 RESID 93 (K): HA 3.947 3.947 4.347 -0.400 RESID 93 (K): C 177.088 177.088 176.314 0.774 RESID 93 (K): CA 57.699 57.699 56.813 0.886 RESID 93 (K): CB 32.258 32.258 33.175 -0.917 RESID 93 (K): H 8.086 8.086 7.720 0.366 RESID 94 (D): N 114.885 114.885 119.416 -4.531 RESID 94 (D): HA 4.942 4.942 5.125 -0.183 RESID 94 (D): C 173.021 173.021 175.234 -2.213 RESID 94 (D): CA 51.589 51.589 52.187 -0.598 RESID 94 (D): CB 41.445 41.445 42.401 -0.956 RESID 94 (D): H 7.399 7.399 7.830 -0.431 RESID 95 (P): HA 4.418 4.418 4.689 -0.271 RESID 95 (P): CA 63.647 63.647 64.460 -0.813 RESID 95 (P): CB 32.760 32.760 32.441 0.319 RESID 96 (S): N 118.790 118.790 116.403 2.387 RESID 96 (S): HA 4.219 4.219 4.230 -0.011 RESID 96 (S): C 173.615 173.615 174.380 -0.765 RESID 96 (S): CA 64.525 64.525 62.795 1.730 RESID 96 (S): CB 61.994 61.994 61.090 0.904 RESID 96 (S): H 8.052 8.052 8.682 -0.630 RESID 97 (P): HA 4.347 4.347 4.376 -0.029 RESID 97 (P): CA 66.016 66.016 64.995 1.021 RESID 97 (P): CB 31.612 31.612 31.448 0.164 RESID 98 (L): N 117.938 117.938 120.320 -2.382 RESID 98 (L): HA 3.596 3.596 3.876 -0.280 RESID 98 (L): C 178.196 178.196 179.088 -0.892 RESID 98 (L): CA 57.284 57.284 57.757 -0.473 RESID 98 (L): CB 41.409 41.409 41.235 0.174 RESID 98 (L): H 7.076 7.076 7.710 -0.634 RESID 99 (Y): N 117.957 117.957 117.116 0.841 RESID 99 (Y): HA 4.150 4.150 4.038 0.112 RESID 99 (Y): C 178.767 178.767 178.233 0.534 RESID 99 (Y): CA 61.223 61.223 61.801 -0.578 RESID 99 (Y): CB 37.038 37.038 37.669 -0.631 RESID 99 (Y): H 7.547 7.547 7.836 -0.289 RESID 100 (D): N 119.536 119.536 119.701 -0.165 RESID 100 (D): HA 4.326 4.326 4.392 -0.066 RESID 100 (D): C 177.737 177.737 178.156 -0.419 RESID 100 (D): CA 57.875 57.875 57.092 0.783 RESID 100 (D): CB 41.141 41.141 40.971 0.169 RESID 100 (D): H 8.292 8.292 7.746 0.546 RESID 101 (M): N 118.757 118.757 117.842 0.915 RESID 101 (M): HA 3.964 3.964 4.194 -0.230 RESID 101 (M): C 180.006 180.006 177.281 2.725 RESID 101 (M): CA 59.710 59.710 58.636 1.074 RESID 101 (M): CB 31.642 31.642 32.498 -0.856 RESID 101 (M): H 7.226 7.226 7.697 -0.471 RESID 102 (L): N 121.624 121.624 119.203 2.421 RESID 102 (L): HA 3.696 3.696 4.060 -0.364 RESID 102 (L): C 178.566 178.566 179.050 -0.484 RESID 102 (L): CA 58.927 58.927 56.939 1.988 RESID 102 (L): CB 41.485 41.485 41.586 -0.101 RESID 102 (L): H 8.472 8.472 7.638 0.834 RESID 103 (R): N 117.111 117.111 118.445 -1.334 RESID 103 (R): HA 3.970 3.970 4.003 -0.033 RESID 103 (R): C 178.818 178.818 178.064 0.754 RESID 103 (R): CA 59.503 59.503 59.401 0.102 RESID 103 (R): CB 30.295 30.295 30.299 -0.004 RESID 103 (R): H 7.932 7.932 8.364 -0.432 RESID 104 (K): N 114.172 114.172 113.122 1.050 RESID 104 (K): HA 4.222 4.222 4.442 -0.220 RESID 104 (K): C 177.556 177.556 176.987 0.569 RESID 104 (K): CA 57.960 57.960 56.342 1.618 RESID 104 (K): CB 34.227 34.227 32.081 2.146 RESID 104 (K): H 7.157 7.157 7.664 -0.507 RESID 105 (N): N 114.145 114.145 117.052 -2.907 RESID 105 (N): HA 4.731 4.731 4.796 -0.065 RESID 105 (N): C 172.822 172.822 174.852 -2.030 RESID 105 (N): CA 54.843 54.843 54.177 0.666 RESID 105 (N): CB 42.645 42.645 41.404 1.241 RESID 105 (N): H 7.665 7.665 7.952 -0.287 RESID 106 (L): N 118.600 118.600 121.881 -3.281 RESID 106 (L): HA 4.671 4.671 4.719 -0.048 RESID 106 (L): C 175.658 175.658 174.756 0.902 RESID 106 (L): CA 54.158 54.158 54.096 0.062 RESID 106 (L): CB 43.565 43.565 44.337 -0.772 RESID 106 (L): H 7.439 7.439 8.117 -0.678 RESID 107 (V): N 122.739 122.739 126.330 -3.591 RESID 107 (V): HA 4.208 4.208 4.208 0.000 RESID 107 (V): C 176.054 176.054 175.166 0.888 RESID 107 (V): CA 62.216 62.216 62.712 -0.496 RESID 107 (V): CB 33.580 33.580 32.712 0.868 RESID 107 (V): H 8.182 8.182 8.342 -0.160 RESID 108 (T): N 120.854 120.854 118.433 2.421 RESID 108 (T): HA 4.336 4.336 4.544 -0.208 RESID 108 (T): C 174.216 174.216 174.824 -0.608 RESID 108 (T): CA 62.726 62.726 60.331 2.395 RESID 108 (T): CB 70.080 70.080 70.766 -0.686 RESID 108 (T): H 8.524 8.524 7.942 0.582 RESID 109 (L): N 125.529 125.529 124.605 0.924 RESID 109 (L): HA 4.352 4.352 4.368 -0.016 RESID 109 (L): C 176.523 176.523 175.912 0.611 RESID 109 (L): CA 55.047 55.047 55.343 -0.296 RESID 109 (L): CB 42.590 42.590 42.143 0.447 RESID 109 (L): H 8.313 8.313 8.629 -0.316 RESID 110 (A): N 125.099 125.099 122.392 2.707 RESID 110 (A): HA 4.366 4.366 4.267 0.099 RESID 110 (A): C 176.847 176.847 176.415 0.432 RESID 110 (A): CA 52.628 52.628 53.159 -0.531 RESID 110 (A): CB 19.706 19.706 19.485 0.221 RESID 110 (A): H 8.257 8.257 7.524 0.733 N HA C CA CB H RESID 25 (N): -1.615 -0.177 0.824 0.801 0.687 -0.205 RESID 26 (Q): -0.137 -0.135 0.769 0.961 0.014 0.757 RESID 27 (V): -5.889 0.623 -1.395 -2.048 1.471 1.028 RESID 28 (R): -3.451 0.299 0.025 -0.854 2.524 0.444 RESID 29 (P): ----- 0.686 ----- -0.500 -0.172 ----- RESID 30 (K): 0.909 0.045 -0.920 1.393 0.495 -0.204 RESID 31 (L): -1.910 -0.031 -2.659 0.378 0.222 -0.273 RESID 32 (P): ----- -0.152 ----- 1.286 0.199 ----- RESID 33 (L): -4.839 -0.182 -1.508 -0.777 0.282 -0.961 RESID 34 (L): 0.983 -0.512 -0.638 0.729 0.530 -0.236 RESID 35 (K): -4.412 -0.198 1.459 0.639 0.711 0.350 RESID 36 (I): 0.433 -0.290 -1.230 -0.051 0.112 -0.703 RESID 37 (L): -2.887 -0.363 0.862 -0.277 -2.133 0.100 RESID 38 (H): 0.689 0.477 2.040 -1.109 1.203 0.434 RESID 39 (A): 2.149 0.008 0.331 0.614 -0.358 -0.372 RESID 40 (A): -1.346 0.028 -1.712 -0.305 0.802 0.140 RESID 41 (G): -3.743 ----- 0.472 0.252 ----- -0.023 RESID 42 (A): 1.883 0.267 -1.210 1.772 0.003 -0.212 RESID 43 (Q): -4.573 -0.120 0.075 -0.579 3.454 0.064 RESID 44 (G): 2.389 ----- 1.018 -0.253 ----- 0.603 RESID 45 (E): -4.211 0.133 -0.446 0.564 1.611 -0.265 RESID 46 (M): -2.195 0.624 0.142 -0.126 1.935 -0.232 RESID 47 (F): -0.993 -0.012 0.618 1.876 5.454 -0.361 RESID 48 (T): -1.952 0.447 0.793 0.742 0.353 -0.266 RESID 49 (V): -0.476 -0.153 0.420 0.857 0.234 0.046 RESID 50 (K): 1.829 -0.067 2.062 1.477 1.239 -0.246 RESID 51 (E): -0.707 0.145 0.217 0.952 1.383 0.467 RESID 52 (V): 1.653 -0.169 -0.460 2.127 -0.229 -0.090 RESID 53 (M): -1.710 0.242 1.601 -0.635 0.721 0.147 RESID 54 (H): -1.981 -0.007 1.611 -0.264 0.848 0.634 RESID 55 (Y): -0.076 -0.390 -0.186 3.041 1.996 1.187 RESID 56 (L): 0.319 -0.139 -0.632 1.119 1.415 1.177 RESID 57 (G): -2.154 ----- -0.140 -0.066 ----- -0.571 RESID 58 (Q): -2.782 -0.170 -0.295 0.128 0.497 -0.456 RESID 59 (Y): -1.216 -0.407 -1.262 0.413 -0.086 0.479 RESID 60 (I): -3.146 -0.292 -0.141 0.114 0.431 -1.127 RESID 61 (M): -3.544 0.214 2.242 -0.683 -0.743 -0.391 RESID 62 (V): 2.407 0.104 1.253 1.450 -0.044 0.647 RESID 63 (K): -1.086 -0.044 -0.964 0.623 -0.504 -0.195 RESID 64 (Q): 1.217 0.209 0.626 0.509 1.052 -0.288 RESID 65 (L): -2.562 0.125 0.571 0.582 0.261 1.034 RESID 66 (Y): -1.861 0.140 -0.504 1.180 -0.714 0.090 RESID 67 (D): 1.301 -0.346 -0.452 -0.437 0.055 -0.166 RESID 68 (Q): 0.670 -0.349 -0.396 0.885 0.459 -0.120 RESID 69 (Q): -1.712 0.094 -0.190 0.353 0.707 0.100 RESID 70 (E): 2.790 0.067 0.266 -0.276 -0.164 0.576 RESID 71 (Q): -2.743 0.916 -1.552 1.439 -0.369 -0.457 RESID 72 (H): 0.132 -0.287 -0.920 1.114 1.549 0.069 RESID 73 (M): -2.144 0.116 0.327 -0.999 -1.554 0.446 RESID 74 (V): -4.440 -0.369 0.591 0.587 0.100 -0.056 RESID 75 (Y): -0.296 -0.468 0.008 0.554 -1.504 -0.817 RESID 76 (C): -3.772 -0.029 -1.122 -1.708 0.777 -0.821 RESID 77 (G): 1.900 ----- -0.431 0.427 ----- 0.286 RESID 78 (G): -0.144 ----- -1.107 1.013 ----- 0.372 RESID 79 (D): -0.609 0.121 -0.560 -0.454 4.177 -0.116 RESID 80 (L): 3.717 -0.022 0.355 0.618 0.190 -0.493 RESID 81 (L): -1.540 0.021 0.165 0.408 1.366 1.235 RESID 82 (G): 0.573 ----- 1.091 1.158 ----- 0.022 RESID 83 (E): -0.797 -0.091 0.941 0.453 0.199 -0.430 RESID 84 (L): -1.370 -0.006 0.422 -0.058 0.254 -0.403 RESID 85 (L): -1.133 -0.400 0.213 0.899 0.878 0.220 RESID 86 (G): 1.191 ----- 0.219 0.650 ----- -0.076 RESID 87 (R): -3.476 -0.049 -0.367 0.437 2.571 -0.099 RESID 88 (Q): -4.796 -0.291 0.691 -0.143 0.684 -0.207 RESID 89 (S): -1.990 0.071 0.049 0.150 0.689 0.019 RESID 90 (F): -1.805 -0.231 -1.979 -0.138 0.096 0.641 RESID 91 (S): -0.839 0.176 1.759 0.158 -0.455 0.592 RESID 92 (V): -1.796 -0.090 -0.619 -1.073 -1.273 0.260 RESID 93 (K): -2.420 -0.400 0.774 0.886 -0.917 0.366 RESID 94 (D): -4.531 -0.183 -2.213 -0.598 -0.956 -0.431 RESID 95 (P): ----- -0.271 ----- -0.813 0.319 ----- RESID 96 (S): 2.387 -0.011 -0.765 1.730 0.904 -0.630 RESID 97 (P): ----- -0.029 ----- 1.021 0.164 ----- RESID 98 (L): -2.382 -0.280 -0.892 -0.473 0.174 -0.634 RESID 99 (Y): 0.841 0.112 0.534 -0.578 -0.631 -0.289 RESID 100 (D): -0.165 -0.066 -0.419 0.783 0.169 0.546 RESID 101 (M): 0.915 -0.230 2.725 1.074 -0.856 -0.471 RESID 102 (L): 2.421 -0.364 -0.484 1.988 -0.101 0.834 RESID 103 (R): -1.334 -0.033 0.754 0.102 -0.004 -0.432 RESID 104 (K): 1.050 -0.220 0.569 1.618 2.146 -0.507 RESID 105 (N): -2.907 -0.065 -2.030 0.666 1.241 -0.287 RESID 106 (L): -3.281 -0.048 0.902 0.062 -0.772 -0.678 RESID 107 (V): -3.591 0.000 0.888 -0.496 0.868 -0.160 RESID 108 (T): 2.421 -0.208 -0.608 2.395 -0.686 0.582 RESID 109 (L): 0.924 -0.016 0.611 -0.296 0.447 -0.316 RESID 110 (A): 2.707 0.099 0.432 -0.531 0.221 0.733 DATA CS_STAT_INFO N RMS: 2.403 ppm Count: 83 Average Difference: 0.959 +/- 2.217 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 94 Average Difference: 0.016 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 83 Average Difference: -0.027 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 87 Average Difference: -0.371 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 80 Average Difference: -0.489 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 83 Average Difference: -0.015 +/- 0.517 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 119.860 0.808 RESID 24 (I): HA 4.147 4.147 3.791 0.356 RESID 24 (I): C 175.650 175.650 175.585 0.065 RESID 24 (I): CA 61.342 61.342 61.542 -0.201 RESID 24 (I): CB 39.067 39.067 38.167 0.900 RESID 24 (I): H 8.119 8.119 7.863 0.256 RESID 25 (N): N 122.032 122.032 123.258 -1.226 RESID 25 (N): HA 4.704 4.704 4.836 -0.132 RESID 25 (N): C 174.775 174.775 174.165 0.610 RESID 25 (N): CA 53.730 53.730 52.760 0.970 RESID 25 (N): CB 39.406 39.406 38.323 1.083 RESID 25 (N): H 8.446 8.446 8.500 -0.054 RESID 26 (Q): N 118.655 118.655 117.535 1.120 RESID 26 (Q): HA 4.587 4.587 4.623 -0.036 RESID 26 (Q): C 175.291 175.291 174.457 0.834 RESID 26 (Q): CA 55.702 55.702 54.126 1.576 RESID 26 (Q): CB 32.258 32.258 32.545 -0.287 RESID 26 (Q): H 8.215 8.215 7.553 0.662 RESID 27 (V): N 113.749 113.749 119.943 -6.194 RESID 27 (V): HA 4.867 4.867 4.293 0.574 RESID 27 (V): C 173.900 173.900 175.039 -1.139 RESID 27 (V): CA 59.116 59.116 61.025 -1.909 RESID 27 (V): CB 36.104 36.104 33.990 2.114 RESID 27 (V): H 9.417 9.417 8.459 0.958 RESID 28 (R): N 121.515 121.515 123.781 -2.266 RESID 28 (R): HA 5.457 5.457 5.285 0.172 RESID 28 (R): C 175.090 175.090 174.186 0.904 RESID 28 (R): CA 52.571 52.571 53.346 -0.776 RESID 28 (R): CB 33.674 33.674 29.827 3.847 RESID 28 (R): H 8.901 8.901 8.365 0.536 RESID 29 (P): HA 4.995 4.995 4.430 0.565 RESID 29 (P): CA 62.052 62.052 62.426 -0.374 RESID 29 (P): CB 32.261 32.261 32.560 -0.299 RESID 30 (K): N 121.291 121.291 119.367 1.924 RESID 30 (K): HA 4.201 4.201 4.201 0.000 RESID 30 (K): C 177.557 177.557 178.278 -0.721 RESID 30 (K): CA 57.722 57.722 56.164 1.558 RESID 30 (K): CB 33.995 33.995 33.760 0.235 RESID 30 (K): H 8.476 8.476 8.807 -0.331 RESID 31 (L): N 121.578 121.578 124.780 -3.202 RESID 31 (L): HA 4.055 4.055 4.155 -0.100 RESID 31 (L): C 174.261 174.261 175.904 -1.643 RESID 31 (L): CA 60.196 60.196 59.569 0.627 RESID 31 (L): CB 39.850 39.850 39.768 0.082 RESID 31 (L): H 8.584 8.584 8.932 -0.348 RESID 32 (P): HA 4.133 4.133 4.302 -0.169 RESID 32 (P): CA 66.578 66.578 65.319 1.259 RESID 32 (P): CB 31.477 31.477 31.476 0.001 RESID 33 (L): N 113.190 113.190 118.805 -5.615 RESID 33 (L): HA 3.975 3.975 4.180 -0.205 RESID 33 (L): C 177.726 177.726 179.279 -1.553 RESID 33 (L): CA 56.140 56.140 57.377 -1.237 RESID 33 (L): CB 41.847 41.847 41.673 0.174 RESID 33 (L): H 6.605 6.605 7.504 -0.899 RESID 34 (L): N 121.683 121.683 120.917 0.766 RESID 34 (L): HA 3.382 3.382 3.860 -0.478 RESID 34 (L): C 177.321 177.321 177.771 -0.450 RESID 34 (L): CA 58.237 58.237 57.529 0.708 RESID 34 (L): CB 41.911 41.911 41.351 0.560 RESID 34 (L): H 8.399 8.399 8.673 -0.274 RESID 35 (K): N 114.524 114.524 118.733 -4.209 RESID 35 (K): HA 3.793 3.793 4.028 -0.235 RESID 35 (K): C 180.207 180.207 178.730 1.477 RESID 35 (K): CA 60.071 60.071 59.206 0.864 RESID 35 (K): CB 32.469 32.469 31.715 0.755 RESID 35 (K): H 7.940 7.940 7.531 0.409 RESID 36 (I): N 119.857 119.857 119.696 0.161 RESID 36 (I): HA 3.304 3.304 3.732 -0.428 RESID 36 (I): C 176.418 176.418 177.883 -1.465 RESID 36 (I): CA 64.480 64.480 64.546 -0.066 RESID 36 (I): CB 37.604 37.604 37.465 0.139 RESID 36 (I): H 6.742 6.742 7.443 -0.701 RESID 37 (L): N 116.695 116.695 119.393 -2.698 RESID 37 (L): HA 3.522 3.522 3.940 -0.418 RESID 37 (L): C 180.263 180.263 179.364 0.899 RESID 37 (L): CA 58.280 58.280 58.487 -0.207 RESID 37 (L): CB 39.138 39.138 41.094 -1.956 RESID 37 (L): H 7.595 7.595 7.472 0.123 RESID 38 (H): N 117.829 117.829 117.679 0.150 RESID 38 (H): HA 4.682 4.682 4.222 0.460 RESID 38 (H): C 180.133 180.133 178.062 2.071 RESID 38 (H): CA 57.291 57.291 58.505 -1.214 RESID 38 (H): CB 31.411 31.411 30.067 1.344 RESID 38 (H): H 8.955 8.955 8.363 0.593 RESID 39 (A): N 124.006 124.006 122.035 1.971 RESID 39 (A): HA 4.246 4.246 4.227 0.019 RESID 39 (A): C 178.835 178.835 178.590 0.245 RESID 39 (A): CA 55.085 55.085 54.556 0.529 RESID 39 (A): CB 18.111 18.111 18.461 -0.350 RESID 39 (A): H 7.945 7.945 8.270 -0.325 RESID 40 (A): N 118.201 118.201 119.298 -1.097 RESID 40 (A): HA 4.421 4.421 4.371 0.050 RESID 40 (A): C 176.261 176.261 178.099 -1.838 RESID 40 (A): CA 52.136 52.136 52.526 -0.390 RESID 40 (A): CB 21.112 21.112 20.275 0.837 RESID 40 (A): H 7.665 7.665 7.641 0.024 RESID 41 (G): N 103.920 103.920 107.623 -3.703 RESID 41 (G): C 174.412 174.412 174.314 0.098 RESID 41 (G): CA 44.967 44.967 44.736 0.231 RESID 41 (G): H 7.683 7.683 7.753 -0.070 RESID 42 (A): N 123.582 123.582 122.071 1.511 RESID 42 (A): HA 3.635 3.635 3.648 -0.013 RESID 42 (A): C 175.772 175.772 177.306 -1.534 RESID 42 (A): CA 52.680 52.680 51.853 0.827 RESID 42 (A): CB 19.356 19.356 18.995 0.361 RESID 42 (A): H 7.578 7.578 7.605 -0.027 RESID 43 (Q): N 116.996 116.996 122.706 -5.710 RESID 43 (Q): HA 4.349 4.349 4.527 -0.177 RESID 43 (Q): C 175.528 175.528 175.722 -0.194 RESID 43 (Q): CA 54.651 54.651 55.623 -0.973 RESID 43 (Q): CB 32.414 32.414 29.157 3.257 RESID 43 (Q): H 8.481 8.481 8.636 -0.155 RESID 44 (G): N 108.128 108.128 105.869 2.259 RESID 44 (G): C 173.892 173.892 172.700 1.192 RESID 44 (G): CA 44.698 44.698 45.099 -0.401 RESID 44 (G): H 8.510 8.510 7.944 0.566 RESID 45 (E): N 114.113 114.113 117.930 -3.817 RESID 45 (E): HA 4.608 4.608 4.478 0.130 RESID 45 (E): C 174.007 174.007 174.504 -0.497 RESID 45 (E): CA 56.829 56.829 56.329 0.500 RESID 45 (E): CB 33.051 33.051 31.750 1.301 RESID 45 (E): H 8.245 8.245 8.456 -0.211 RESID 46 (M): N 115.322 115.322 117.858 -2.536 RESID 46 (M): HA 5.051 5.051 4.455 0.596 RESID 46 (M): C 174.637 174.637 174.475 0.162 RESID 46 (M): CA 54.264 54.264 54.510 -0.246 RESID 46 (M): CB 35.854 35.854 33.856 1.998 RESID 46 (M): H 6.872 6.872 7.113 -0.241 RESID 47 (F): N 119.008 119.008 119.925 -0.917 RESID 47 (F): HA 5.094 5.094 5.073 0.021 RESID 47 (F): C 175.742 175.742 175.042 0.700 RESID 47 (F): CA 57.338 57.338 55.457 1.881 RESID 47 (F): CB 46.912 46.912 41.509 5.403 RESID 47 (F): H 8.623 8.623 9.042 -0.419 RESID 48 (T): N 110.544 110.544 113.620 -3.076 RESID 48 (T): HA 4.990 4.990 4.701 0.289 RESID 48 (T): C 176.666 176.666 176.097 0.569 RESID 48 (T): CA 61.095 61.095 60.951 0.144 RESID 48 (T): CB 71.136 71.136 70.609 0.527 RESID 48 (T): H 9.108 9.108 9.505 -0.397 RESID 49 (V): N 121.588 121.588 123.024 -1.436 RESID 49 (V): HA 3.381 3.381 3.650 -0.269 RESID 49 (V): C 177.726 177.726 177.093 0.633 RESID 49 (V): CA 68.241 68.241 67.178 1.062 RESID 49 (V): CB 31.555 31.555 31.712 -0.157 RESID 49 (V): H 9.044 9.044 8.510 0.534 RESID 50 (K): N 118.341 118.341 115.807 2.534 RESID 50 (K): HA 3.959 3.959 4.087 -0.128 RESID 50 (K): C 180.060 180.060 178.225 1.835 RESID 50 (K): CA 60.356 60.356 58.927 1.429 RESID 50 (K): CB 32.839 32.839 31.557 1.282 RESID 50 (K): H 8.132 8.132 8.404 -0.272 RESID 51 (E): N 119.521 119.521 120.622 -1.101 RESID 51 (E): HA 4.046 4.046 3.881 0.165 RESID 51 (E): C 178.583 178.583 178.351 0.232 RESID 51 (E): CA 59.903 59.903 59.061 0.842 RESID 51 (E): CB 31.456 31.456 29.986 1.470 RESID 51 (E): H 7.877 7.877 7.457 0.420 RESID 52 (V): N 119.044 119.044 118.232 0.812 RESID 52 (V): HA 3.250 3.250 3.495 -0.245 RESID 52 (V): C 177.546 177.546 177.919 -0.373 RESID 52 (V): CA 67.901 67.901 66.039 1.862 RESID 52 (V): CB 31.377 31.377 31.506 -0.129 RESID 52 (V): H 8.245 8.245 8.384 -0.139 RESID 53 (M): N 114.669 114.669 116.648 -1.979 RESID 53 (M): HA 4.198 4.198 4.099 0.099 RESID 53 (M): C 178.699 178.699 177.570 1.129 RESID 53 (M): CA 57.748 57.748 58.706 -0.958 RESID 53 (M): CB 32.680 32.680 32.045 0.635 RESID 53 (M): H 8.188 8.188 8.132 0.056 RESID 54 (H): N 118.909 118.909 120.952 -2.043 RESID 54 (H): HA 4.117 4.117 4.140 -0.023 RESID 54 (H): C 178.675 178.675 177.098 1.577 RESID 54 (H): CA 60.272 60.272 60.485 -0.213 RESID 54 (H): CB 30.597 30.597 29.756 0.841 RESID 54 (H): H 8.091 8.091 7.489 0.602 RESID 55 (Y): N 116.769 116.769 116.617 0.152 RESID 55 (Y): HA 3.852 3.852 4.390 -0.538 RESID 55 (Y): C 177.794 177.794 177.956 -0.162 RESID 55 (Y): CA 63.717 63.717 60.743 2.974 RESID 55 (Y): CB 39.129 39.129 37.109 2.020 RESID 55 (Y): H 8.468 8.468 7.387 1.081 RESID 56 (L): N 120.819 120.819 120.349 0.470 RESID 56 (L): HA 3.809 3.809 3.952 -0.143 RESID 56 (L): C 178.484 178.484 179.064 -0.580 RESID 56 (L): CA 58.622 58.622 57.400 1.222 RESID 56 (L): CB 42.581 42.581 41.174 1.407 RESID 56 (L): H 8.455 8.455 7.468 0.987 RESID 57 (G): N 104.896 104.896 107.197 -2.301 RESID 57 (G): C 175.647 175.647 175.782 -0.135 RESID 57 (G): CA 47.239 47.239 47.323 -0.084 RESID 57 (G): H 7.691 7.691 8.212 -0.521 RESID 58 (Q): N 119.080 119.080 121.812 -2.732 RESID 58 (Q): HA 3.812 3.812 3.981 -0.169 RESID 58 (Q): C 177.429 177.429 177.722 -0.293 RESID 58 (Q): CA 58.678 58.678 58.539 0.139 RESID 58 (Q): CB 28.875 28.875 28.378 0.497 RESID 58 (Q): H 7.704 7.704 8.210 -0.506 RESID 59 (Y): N 120.995 120.995 122.310 -1.315 RESID 59 (Y): HA 3.804 3.804 4.221 -0.417 RESID 59 (Y): C 176.215 176.215 177.493 -1.278 RESID 59 (Y): CA 62.565 62.565 62.059 0.506 RESID 59 (Y): CB 38.619 38.619 38.673 -0.054 RESID 59 (Y): H 8.500 8.500 8.001 0.499 RESID 60 (I): N 116.532 116.532 119.579 -3.047 RESID 60 (I): HA 3.303 3.303 3.686 -0.383 RESID 60 (I): C 177.952 177.952 178.249 -0.297 RESID 60 (I): CA 65.547 65.547 65.458 0.089 RESID 60 (I): CB 38.431 38.431 38.039 0.392 RESID 60 (I): H 7.585 7.585 8.735 -1.150 RESID 61 (M): N 115.556 115.556 118.958 -3.402 RESID 61 (M): HA 4.547 4.547 4.365 0.182 RESID 61 (M): C 180.579 180.579 178.164 2.415 RESID 61 (M): CA 57.563 57.563 58.225 -0.662 RESID 61 (M): CB 31.473 31.473 32.650 -1.177 RESID 61 (M): H 7.707 7.707 8.156 -0.449 RESID 62 (V): N 120.872 120.872 118.442 2.430 RESID 62 (V): HA 3.828 3.828 3.768 0.060 RESID 62 (V): C 178.786 178.786 177.368 1.418 RESID 62 (V): CA 66.112 66.112 64.501 1.611 RESID 62 (V): CB 31.991 31.991 32.178 -0.187 RESID 62 (V): H 9.009 9.009 8.314 0.695 RESID 63 (K): N 116.652 116.652 118.018 -1.366 RESID 63 (K): HA 4.057 4.057 4.166 -0.109 RESID 63 (K): C 174.784 174.784 175.759 -0.975 RESID 63 (K): CA 56.083 56.083 55.556 0.527 RESID 63 (K): CB 31.461 31.461 32.197 -0.736 RESID 63 (K): H 7.812 7.812 8.176 -0.364 RESID 64 (Q): N 115.445 115.445 115.145 0.300 RESID 64 (Q): HA 3.606 3.606 3.809 -0.203 RESID 64 (Q): C 175.550 175.550 174.960 0.590 RESID 64 (Q): CA 56.979 56.979 56.293 0.686 RESID 64 (Q): CB 26.248 26.248 25.284 0.964 RESID 64 (Q): H 7.642 7.642 8.042 -0.400 RESID 65 (L): N 115.724 115.724 118.775 -3.051 RESID 65 (L): HA 4.457 4.457 4.455 0.002 RESID 65 (L): C 175.979 175.979 175.701 0.278 RESID 65 (L): CA 54.654 54.654 54.113 0.541 RESID 65 (L): CB 41.950 41.950 41.853 0.097 RESID 65 (L): H 8.097 8.097 7.473 0.624 RESID 66 (Y): N 112.953 112.953 114.674 -1.721 RESID 66 (Y): HA 5.292 5.292 5.400 -0.108 RESID 66 (Y): C 173.941 173.941 174.820 -0.879 RESID 66 (Y): CA 54.629 54.629 53.629 1.000 RESID 66 (Y): CB 39.748 39.748 40.631 -0.883 RESID 66 (Y): H 6.856 6.856 6.751 0.105 RESID 67 (D): N 122.196 122.196 121.212 0.984 RESID 67 (D): HA 4.438 4.438 4.729 -0.291 RESID 67 (D): C 176.779 176.779 177.533 -0.754 RESID 67 (D): CA 53.980 53.980 53.997 -0.017 RESID 67 (D): CB 43.532 43.532 43.359 0.173 RESID 67 (D): H 8.324 8.324 8.449 -0.125 RESID 68 (Q): N 123.042 123.042 123.845 -0.803 RESID 68 (Q): HA 3.886 3.886 4.153 -0.267 RESID 68 (Q): C 177.122 177.122 177.472 -0.350 RESID 68 (Q): CA 59.031 59.031 58.456 0.575 RESID 68 (Q): CB 29.087 29.087 28.598 0.489 RESID 68 (Q): H 8.563 8.563 8.772 -0.209 RESID 69 (Q): N 115.263 115.263 116.646 -1.383 RESID 69 (Q): HA 4.357 4.357 4.282 0.075 RESID 69 (Q): C 176.272 176.272 176.563 -0.291 RESID 69 (Q): CA 57.129 57.129 56.545 0.584 RESID 69 (Q): CB 30.124 30.124 29.614 0.510 RESID 69 (Q): H 8.356 8.356 8.483 -0.127 RESID 70 (E): N 122.549 122.549 119.986 2.563 RESID 70 (E): HA 4.519 4.519 4.596 -0.077 RESID 70 (E): C 175.953 175.953 176.424 -0.471 RESID 70 (E): CA 54.957 54.957 55.606 -0.649 RESID 70 (E): CB 29.560 29.560 30.288 -0.728 RESID 70 (E): H 8.227 8.227 7.470 0.757 RESID 71 (Q): N 118.815 118.815 122.810 -3.995 RESID 71 (Q): HA 4.552 4.552 4.240 0.312 RESID 71 (Q): C 174.842 174.842 176.018 -1.176 RESID 71 (Q): CA 59.697 59.697 58.137 1.560 RESID 71 (Q): CB 27.930 27.930 28.400 -0.470 RESID 71 (Q): H 8.253 8.253 9.041 -0.788 RESID 72 (H): N 111.141 111.141 110.656 0.485 RESID 72 (H): HA 4.173 4.173 4.620 -0.447 RESID 72 (H): C 173.749 173.749 174.445 -0.696 RESID 72 (H): CA 56.259 56.259 54.270 1.989 RESID 72 (H): CB 31.072 31.072 29.408 1.664 RESID 72 (H): H 7.412 7.412 8.149 -0.737 RESID 73 (M): N 119.350 119.350 120.493 -1.143 RESID 73 (M): HA 4.584 4.584 4.519 0.065 RESID 73 (M): C 174.311 174.311 174.584 -0.273 RESID 73 (M): CA 53.186 53.186 53.725 -0.539 RESID 73 (M): CB 31.731 31.731 32.310 -0.580 RESID 73 (M): H 7.766 7.766 7.829 -0.063 RESID 74 (V): N 122.542 122.542 123.323 -0.781 RESID 74 (V): HA 3.948 3.948 4.433 -0.485 RESID 74 (V): C 174.756 174.756 174.277 0.479 RESID 74 (V): CA 61.622 61.622 60.828 0.794 RESID 74 (V): CB 32.814 32.814 32.960 -0.146 RESID 74 (V): H 8.456 8.456 8.359 0.097 RESID 75 (Y): N 125.680 125.680 125.443 0.237 RESID 75 (Y): HA 4.759 4.759 5.177 -0.418 RESID 75 (Y): C 174.923 174.923 174.929 -0.006 RESID 75 (Y): CA 57.812 57.812 57.178 0.634 RESID 75 (Y): CB 38.849 38.849 40.484 -1.635 RESID 75 (Y): H 8.213 8.213 8.999 -0.786 RESID 76 (C): N 116.702 116.702 119.118 -2.416 RESID 76 (C): HA 4.739 4.739 4.996 -0.257 RESID 76 (C): C 174.231 174.231 175.526 -1.295 RESID 76 (C): CA 56.103 56.103 57.379 -1.276 RESID 76 (C): CB 29.697 29.697 29.154 0.543 RESID 76 (C): H 8.307 8.307 9.008 -0.701 RESID 77 (G): N 111.569 111.569 109.520 2.049 RESID 77 (G): C 174.662 174.662 175.157 -0.495 RESID 77 (G): CA 47.149 47.149 47.061 0.088 RESID 77 (G): H 8.484 8.484 8.340 0.144 RESID 78 (G): N 113.022 113.022 115.002 -1.980 RESID 78 (G): C 172.811 172.811 174.460 -1.649 RESID 78 (G): CA 45.760 45.760 44.696 1.064 RESID 78 (G): H 8.889 8.889 8.619 0.270 RESID 79 (D): N 119.431 119.431 120.658 -1.227 RESID 79 (D): HA 4.888 4.888 4.820 0.068 RESID 79 (D): C 176.302 176.302 176.220 0.082 RESID 79 (D): CA 53.093 53.093 54.067 -0.974 RESID 79 (D): CB 47.264 47.264 42.498 4.766 RESID 79 (D): H 7.789 7.789 7.882 -0.093 RESID 80 (L): N 128.421 128.421 123.195 5.226 RESID 80 (L): HA 4.064 4.064 4.131 -0.067 RESID 80 (L): C 179.059 179.059 178.563 0.496 RESID 80 (L): CA 58.803 58.803 58.403 0.400 RESID 80 (L): CB 42.403 42.403 42.397 0.006 RESID 80 (L): H 8.549 8.549 9.036 -0.487 RESID 81 (L): N 118.633 118.633 120.225 -1.592 RESID 81 (L): HA 3.867 3.867 3.812 0.055 RESID 81 (L): C 178.542 178.542 178.222 0.320 RESID 81 (L): CA 58.771 58.771 58.088 0.683 RESID 81 (L): CB 42.649 42.649 41.233 1.416 RESID 81 (L): H 9.973 9.973 7.493 2.480 RESID 82 (G): N 105.564 105.564 105.522 0.042 RESID 82 (G): C 176.907 176.907 175.735 1.172 RESID 82 (G): CA 48.063 48.063 47.106 0.957 RESID 82 (G): H 7.559 7.559 8.442 -0.883 RESID 83 (E): N 121.706 121.706 122.557 -0.851 RESID 83 (E): HA 3.982 3.982 4.101 -0.119 RESID 83 (E): C 179.215 179.215 178.099 1.116 RESID 83 (E): CA 59.161 59.161 58.704 0.457 RESID 83 (E): CB 29.493 29.493 29.309 0.184 RESID 83 (E): H 7.536 7.536 7.964 -0.428 RESID 84 (L): N 118.455 118.455 119.781 -1.326 RESID 84 (L): HA 4.024 4.024 4.014 0.010 RESID 84 (L): C 178.842 178.842 178.570 0.272 RESID 84 (L): CA 57.475 57.475 57.662 -0.187 RESID 84 (L): CB 42.487 42.487 42.265 0.222 RESID 84 (L): H 7.701 7.701 8.030 -0.329 RESID 85 (L): N 115.271 115.271 117.515 -2.244 RESID 85 (L): HA 3.776 3.776 4.072 -0.296 RESID 85 (L): C 177.773 177.773 177.915 -0.142 RESID 85 (L): CA 56.375 56.375 56.404 -0.029 RESID 85 (L): CB 43.893 43.893 42.947 0.947 RESID 85 (L): H 8.117 8.117 8.010 0.107 RESID 86 (G): N 107.216 107.216 104.514 2.702 RESID 86 (G): C 174.090 174.090 173.895 0.195 RESID 86 (G): CA 46.315 46.315 45.429 0.886 RESID 86 (G): H 7.983 7.983 8.365 -0.382 RESID 87 (R): N 113.296 113.296 118.064 -4.768 RESID 87 (R): HA 4.654 4.654 4.699 -0.045 RESID 87 (R): C 174.720 174.720 175.184 -0.464 RESID 87 (R): CA 54.279 54.279 53.710 0.569 RESID 87 (R): CB 34.395 34.395 31.540 2.855 RESID 87 (R): H 7.411 7.411 7.576 -0.165 RESID 88 (Q): N 115.575 115.575 120.258 -4.683 RESID 88 (Q): HA 4.053 4.053 4.335 -0.282 RESID 88 (Q): C 175.946 175.946 175.224 0.722 RESID 88 (Q): CA 57.412 57.412 57.503 -0.091 RESID 88 (Q): CB 29.790 29.790 29.200 0.591 RESID 88 (Q): H 8.653 8.653 8.792 -0.139 RESID 89 (S): N 110.451 110.451 113.570 -3.119 RESID 89 (S): HA 5.428 5.428 5.298 0.130 RESID 89 (S): C 173.062 173.062 173.118 -0.056 RESID 89 (S): CA 57.011 57.011 57.454 -0.443 RESID 89 (S): CB 66.560 66.560 65.878 0.682 RESID 89 (S): H 7.625 7.625 7.651 -0.026 RESID 90 (F): N 115.159 115.159 114.362 0.797 RESID 90 (F): HA 4.685 4.685 4.888 -0.203 RESID 90 (F): C 170.337 170.337 172.774 -2.437 RESID 90 (F): CA 57.198 57.198 57.066 0.132 RESID 90 (F): CB 40.412 40.412 39.685 0.727 RESID 90 (F): H 8.549 8.549 7.780 0.769 RESID 91 (S): N 113.637 113.637 114.253 -0.616 RESID 91 (S): HA 5.350 5.350 5.005 0.345 RESID 91 (S): C 178.100 178.100 175.998 2.102 RESID 91 (S): CA 54.748 54.748 56.304 -1.556 RESID 91 (S): CB 65.325 65.325 67.044 -1.719 RESID 91 (S): H 9.010 9.010 8.254 0.756 RESID 92 (V): N 120.560 120.560 116.543 4.017 RESID 92 (V): HA 3.908 3.908 4.064 -0.156 RESID 92 (V): C 175.704 175.704 175.960 -0.256 RESID 92 (V): CA 64.000 64.000 64.375 -0.375 RESID 92 (V): CB 30.800 30.800 31.375 -0.575 RESID 92 (V): H 8.948 8.948 8.605 0.343 RESID 93 (K): N 116.481 116.481 119.911 -3.430 RESID 93 (K): HA 3.947 3.947 4.214 -0.267 RESID 93 (K): C 177.088 177.088 176.387 0.701 RESID 93 (K): CA 57.699 57.699 57.598 0.101 RESID 93 (K): CB 32.258 32.258 32.965 -0.707 RESID 93 (K): H 8.086 8.086 7.631 0.455 RESID 94 (D): N 114.885 114.885 119.193 -4.308 RESID 94 (D): HA 4.942 4.942 5.046 -0.104 RESID 94 (D): C 173.021 173.021 175.011 -1.990 RESID 94 (D): CA 51.589 51.589 50.927 0.662 RESID 94 (D): CB 41.445 41.445 42.007 -0.562 RESID 94 (D): H 7.399 7.399 7.613 -0.214 RESID 95 (P): HA 4.418 4.418 4.319 0.099 RESID 95 (P): CA 63.647 63.647 63.221 0.426 RESID 95 (P): CB 32.760 32.760 32.282 0.478 RESID 96 (S): N 118.790 118.790 116.662 2.128 RESID 96 (S): HA 4.219 4.219 4.148 0.071 RESID 96 (S): C 173.615 173.615 173.852 -0.237 RESID 96 (S): CA 64.525 64.525 63.800 0.726 RESID 96 (S): CB 61.994 61.994 61.041 0.953 RESID 96 (S): H 8.052 8.052 7.940 0.112 RESID 97 (P): HA 4.347 4.347 4.289 0.058 RESID 97 (P): CA 66.016 66.016 65.292 0.724 RESID 97 (P): CB 31.612 31.612 31.287 0.325 RESID 98 (L): N 117.938 117.938 120.213 -2.275 RESID 98 (L): HA 3.596 3.596 3.795 -0.199 RESID 98 (L): C 178.196 178.196 178.220 -0.024 RESID 98 (L): CA 57.284 57.284 57.904 -0.620 RESID 98 (L): CB 41.409 41.409 41.949 -0.540 RESID 98 (L): H 7.076 7.076 7.299 -0.223 RESID 99 (Y): N 117.957 117.957 117.652 0.305 RESID 99 (Y): HA 4.150 4.150 4.020 0.130 RESID 99 (Y): C 178.767 178.767 178.438 0.329 RESID 99 (Y): CA 61.223 61.223 58.792 2.431 RESID 99 (Y): CB 37.038 37.038 37.008 0.030 RESID 99 (Y): H 7.547 7.547 8.238 -0.691 RESID 100 (D): N 119.536 119.536 119.475 0.061 RESID 100 (D): HA 4.326 4.326 4.280 0.046 RESID 100 (D): C 177.737 177.737 178.138 -0.401 RESID 100 (D): CA 57.875 57.875 57.463 0.412 RESID 100 (D): CB 41.141 41.141 40.801 0.340 RESID 100 (D): H 8.292 8.292 8.528 -0.236 RESID 101 (M): N 118.757 118.757 117.441 1.316 RESID 101 (M): HA 3.964 3.964 4.320 -0.356 RESID 101 (M): C 180.006 180.006 178.077 1.929 RESID 101 (M): CA 59.710 59.710 57.799 1.911 RESID 101 (M): CB 31.642 31.642 32.040 -0.398 RESID 101 (M): H 7.226 7.226 7.546 -0.320 RESID 102 (L): N 121.624 121.624 121.152 0.472 RESID 102 (L): HA 3.696 3.696 3.923 -0.227 RESID 102 (L): C 178.566 178.566 179.125 -0.559 RESID 102 (L): CA 58.927 58.927 57.608 1.319 RESID 102 (L): CB 41.485 41.485 41.063 0.422 RESID 102 (L): H 8.472 8.472 7.921 0.551 RESID 103 (R): N 117.111 117.111 118.819 -1.708 RESID 103 (R): HA 3.970 3.970 3.954 0.016 RESID 103 (R): C 178.818 178.818 178.439 0.379 RESID 103 (R): CA 59.503 59.503 59.529 -0.026 RESID 103 (R): CB 30.295 30.295 30.255 0.040 RESID 103 (R): H 7.932 7.932 8.393 -0.461 RESID 104 (K): N 114.172 114.172 114.855 -0.683 RESID 104 (K): HA 4.222 4.222 4.330 -0.108 RESID 104 (K): C 177.556 177.556 177.613 -0.057 RESID 104 (K): CA 57.960 57.960 57.382 0.578 RESID 104 (K): CB 34.227 34.227 32.000 2.227 RESID 104 (K): H 7.157 7.157 7.637 -0.480 RESID 105 (N): N 114.145 114.145 118.183 -4.038 RESID 105 (N): HA 4.731 4.731 4.709 0.022 RESID 105 (N): C 172.822 172.822 175.157 -2.335 RESID 105 (N): CA 54.843 54.843 55.286 -0.443 RESID 105 (N): CB 42.645 42.645 40.397 2.248 RESID 105 (N): H 7.665 7.665 7.917 -0.252 RESID 106 (L): N 118.600 118.600 115.051 3.549 RESID 106 (L): HA 4.671 4.671 4.823 -0.152 RESID 106 (L): C 175.658 175.658 176.036 -0.378 RESID 106 (L): CA 54.158 54.158 54.265 -0.107 RESID 106 (L): CB 43.565 43.565 44.442 -0.877 RESID 106 (L): H 7.439 7.439 7.939 -0.500 RESID 107 (V): N 122.739 122.739 120.838 1.901 RESID 107 (V): HA 4.208 4.208 3.937 0.271 RESID 107 (V): C 176.054 176.054 177.120 -1.066 RESID 107 (V): CA 62.216 62.216 63.582 -1.366 RESID 107 (V): CB 33.580 33.580 32.270 1.310 RESID 107 (V): H 8.182 8.182 8.530 -0.348 RESID 108 (T): N 120.854 120.854 111.449 9.405 RESID 108 (T): HA 4.336 4.336 4.126 0.210 RESID 108 (T): C 174.216 174.216 175.037 -0.821 RESID 108 (T): CA 62.726 62.726 62.986 -0.260 RESID 108 (T): CB 70.080 70.080 69.323 0.757 RESID 108 (T): H 8.524 8.524 7.646 0.878 RESID 109 (L): N 125.529 125.529 124.536 0.993 RESID 109 (L): HA 4.352 4.352 4.076 0.276 RESID 109 (L): C 176.523 176.523 176.426 0.097 RESID 109 (L): CA 55.047 55.047 56.840 -1.793 RESID 109 (L): CB 42.590 42.590 41.935 0.655 RESID 109 (L): H 8.313 8.313 8.488 -0.175 RESID 110 (A): N 125.099 125.099 119.428 5.671 RESID 110 (A): HA 4.366 4.366 4.005 0.361 RESID 110 (A): C 176.847 176.847 176.846 0.001 RESID 110 (A): CA 52.628 52.628 52.966 -0.338 RESID 110 (A): CB 19.706 19.706 18.098 1.608 RESID 110 (A): H 8.257 8.257 7.696 0.561 N HA C CA CB H RESID 25 (N): -1.226 -0.132 0.610 0.970 1.083 -0.054 RESID 26 (Q): 1.120 -0.036 0.834 1.576 -0.287 0.662 RESID 27 (V): -6.194 0.574 -1.139 -1.909 2.114 0.958 RESID 28 (R): -2.266 0.172 0.904 -0.776 3.847 0.536 RESID 29 (P): ----- 0.565 ----- -0.374 -0.299 ----- RESID 30 (K): 1.924 0.000 -0.721 1.558 0.235 -0.331 RESID 31 (L): -3.202 -0.100 -1.643 0.627 0.082 -0.348 RESID 32 (P): ----- -0.169 ----- 1.259 0.001 ----- RESID 33 (L): -5.615 -0.205 -1.553 -1.237 0.174 -0.899 RESID 34 (L): 0.766 -0.478 -0.450 0.708 0.560 -0.274 RESID 35 (K): -4.209 -0.235 1.477 0.864 0.755 0.409 RESID 36 (I): 0.161 -0.428 -1.465 -0.066 0.139 -0.701 RESID 37 (L): -2.698 -0.418 0.899 -0.207 -1.956 0.123 RESID 38 (H): 0.150 0.460 2.071 -1.214 1.344 0.593 RESID 39 (A): 1.971 0.019 0.245 0.529 -0.350 -0.325 RESID 40 (A): -1.097 0.050 -1.838 -0.390 0.837 0.024 RESID 41 (G): -3.703 ----- 0.098 0.231 ----- -0.070 RESID 42 (A): 1.511 -0.013 -1.534 0.827 0.361 -0.027 RESID 43 (Q): -5.710 -0.177 -0.194 -0.973 3.257 -0.155 RESID 44 (G): 2.259 ----- 1.192 -0.401 ----- 0.566 RESID 45 (E): -3.817 0.130 -0.497 0.500 1.301 -0.211 RESID 46 (M): -2.536 0.596 0.162 -0.246 1.998 -0.241 RESID 47 (F): -0.917 0.021 0.700 1.881 5.403 -0.419 RESID 48 (T): -3.076 0.289 0.569 0.144 0.527 -0.397 RESID 49 (V): -1.436 -0.269 0.633 1.062 -0.157 0.534 RESID 50 (K): 2.534 -0.128 1.835 1.429 1.282 -0.272 RESID 51 (E): -1.101 0.165 0.232 0.842 1.470 0.420 RESID 52 (V): 0.812 -0.245 -0.373 1.862 -0.129 -0.139 RESID 53 (M): -1.979 0.099 1.129 -0.958 0.635 0.056 RESID 54 (H): -2.043 -0.023 1.577 -0.213 0.841 0.602 RESID 55 (Y): 0.152 -0.538 -0.162 2.974 2.020 1.081 RESID 56 (L): 0.470 -0.143 -0.580 1.222 1.407 0.987 RESID 57 (G): -2.301 ----- -0.135 -0.084 ----- -0.521 RESID 58 (Q): -2.732 -0.169 -0.293 0.139 0.497 -0.506 RESID 59 (Y): -1.315 -0.417 -1.278 0.506 -0.054 0.499 RESID 60 (I): -3.047 -0.383 -0.297 0.089 0.392 -1.150 RESID 61 (M): -3.402 0.182 2.415 -0.662 -1.177 -0.449 RESID 62 (V): 2.430 0.060 1.418 1.611 -0.187 0.695 RESID 63 (K): -1.366 -0.109 -0.975 0.527 -0.736 -0.364 RESID 64 (Q): 0.300 -0.203 0.590 0.686 0.964 -0.400 RESID 65 (L): -3.051 0.002 0.278 0.541 0.097 0.624 RESID 66 (Y): -1.721 -0.108 -0.879 1.000 -0.883 0.105 RESID 67 (D): 0.984 -0.291 -0.754 -0.017 0.173 -0.125 RESID 68 (Q): -0.803 -0.267 -0.350 0.575 0.489 -0.209 RESID 69 (Q): -1.383 0.075 -0.291 0.584 0.510 -0.127 RESID 70 (E): 2.563 -0.077 -0.471 -0.649 -0.728 0.757 RESID 71 (Q): -3.995 0.312 -1.176 1.560 -0.470 -0.788 RESID 72 (H): 0.485 -0.447 -0.696 1.989 1.664 -0.737 RESID 73 (M): -1.143 0.065 -0.273 -0.539 -0.580 -0.063 RESID 74 (V): -0.781 -0.485 0.479 0.794 -0.146 0.097 RESID 75 (Y): 0.237 -0.418 -0.006 0.634 -1.635 -0.786 RESID 76 (C): -2.416 -0.257 -1.295 -1.276 0.543 -0.701 RESID 77 (G): 2.049 ----- -0.495 0.088 ----- 0.144 RESID 78 (G): -1.980 ----- -1.649 1.064 ----- 0.270 RESID 79 (D): -1.227 0.068 0.082 -0.974 4.766 -0.093 RESID 80 (L): 5.226 -0.067 0.496 0.400 0.006 -0.487 RESID 81 (L): -1.592 0.055 0.320 0.683 1.416 2.480 RESID 82 (G): 0.042 ----- 1.172 0.957 ----- -0.883 RESID 83 (E): -0.851 -0.119 1.116 0.457 0.184 -0.428 RESID 84 (L): -1.326 0.010 0.272 -0.187 0.222 -0.329 RESID 85 (L): -2.244 -0.296 -0.142 -0.029 0.947 0.107 RESID 86 (G): 2.702 ----- 0.195 0.886 ----- -0.382 RESID 87 (R): -4.768 -0.045 -0.464 0.569 2.855 -0.165 RESID 88 (Q): -4.683 -0.282 0.722 -0.091 0.591 -0.139 RESID 89 (S): -3.119 0.130 -0.056 -0.443 0.682 -0.026 RESID 90 (F): 0.797 -0.203 -2.437 0.132 0.727 0.769 RESID 91 (S): -0.616 0.345 2.102 -1.556 -1.719 0.756 RESID 92 (V): 4.017 -0.156 -0.256 -0.375 -0.575 0.343 RESID 93 (K): -3.430 -0.267 0.701 0.101 -0.707 0.455 RESID 94 (D): -4.308 -0.104 -1.990 0.662 -0.562 -0.214 RESID 95 (P): ----- 0.099 ----- 0.426 0.478 ----- RESID 96 (S): 2.128 0.071 -0.237 0.726 0.953 0.112 RESID 97 (P): ----- 0.058 ----- 0.724 0.325 ----- RESID 98 (L): -2.275 -0.199 -0.024 -0.620 -0.540 -0.223 RESID 99 (Y): 0.305 0.130 0.329 2.431 0.030 -0.691 RESID 100 (D): 0.061 0.046 -0.401 0.412 0.340 -0.236 RESID 101 (M): 1.316 -0.356 1.929 1.911 -0.398 -0.320 RESID 102 (L): 0.472 -0.227 -0.559 1.319 0.422 0.551 RESID 103 (R): -1.708 0.016 0.379 -0.026 0.040 -0.461 RESID 104 (K): -0.683 -0.108 -0.057 0.578 2.227 -0.480 RESID 105 (N): -4.038 0.022 -2.335 -0.443 2.248 -0.252 RESID 106 (L): 3.549 -0.152 -0.378 -0.107 -0.877 -0.500 RESID 107 (V): 1.901 0.271 -1.066 -1.366 1.310 -0.348 RESID 108 (T): 9.405 0.210 -0.821 -0.260 0.757 0.878 RESID 109 (L): 0.993 0.276 0.097 -1.793 0.655 -0.175 RESID 110 (A): 5.671 0.361 0.001 -0.338 1.608 0.561 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 83 Average Difference: 0.709 +/- 2.705 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 94 Average Difference: 0.026 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 83 Average Difference: 0.053 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 87 Average Difference: -0.297 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 80 Average Difference: -0.582 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 83 Average Difference: 0.007 +/- 0.569 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 121.287 -0.619 RESID 24 (I): HA 4.147 4.147 4.042 0.105 RESID 24 (I): C 175.650 175.650 175.999 -0.349 RESID 24 (I): CA 61.342 61.342 61.833 -0.491 RESID 24 (I): CB 39.067 39.067 38.288 0.779 RESID 24 (I): H 8.119 8.119 8.739 -0.620 RESID 25 (N): N 122.032 122.032 115.995 6.037 RESID 25 (N): HA 4.704 4.704 4.371 0.333 RESID 25 (N): C 174.775 174.775 173.901 0.874 RESID 25 (N): CA 53.730 53.730 53.703 0.028 RESID 25 (N): CB 39.406 39.406 37.552 1.854 RESID 25 (N): H 8.446 8.446 8.627 -0.181 RESID 26 (Q): N 118.655 118.655 117.286 1.369 RESID 26 (Q): HA 4.587 4.587 4.519 0.068 RESID 26 (Q): C 175.291 175.291 174.325 0.966 RESID 26 (Q): CA 55.702 55.702 54.758 0.944 RESID 26 (Q): CB 32.258 32.258 31.716 0.542 RESID 26 (Q): H 8.215 8.215 7.830 0.385 RESID 27 (V): N 113.749 113.749 117.494 -3.745 RESID 27 (V): HA 4.867 4.867 4.500 0.367 RESID 27 (V): C 173.900 173.900 174.539 -0.639 RESID 27 (V): CA 59.116 59.116 59.225 -0.109 RESID 27 (V): CB 36.104 36.104 34.711 1.393 RESID 27 (V): H 9.417 9.417 8.477 0.940 RESID 28 (R): N 121.515 121.515 120.950 0.565 RESID 28 (R): HA 5.457 5.457 5.303 0.154 RESID 28 (R): C 175.090 175.090 174.911 0.179 RESID 28 (R): CA 52.571 52.571 53.410 -0.839 RESID 28 (R): CB 33.674 33.674 30.194 3.480 RESID 28 (R): H 8.901 8.901 8.234 0.667 RESID 29 (P): HA 4.995 4.995 4.432 0.563 RESID 29 (P): CA 62.052 62.052 62.338 -0.286 RESID 29 (P): CB 32.261 32.261 32.744 -0.483 RESID 30 (K): N 121.291 121.291 119.611 1.680 RESID 30 (K): HA 4.201 4.201 4.249 -0.048 RESID 30 (K): C 177.557 177.557 178.726 -1.169 RESID 30 (K): CA 57.722 57.722 55.752 1.970 RESID 30 (K): CB 33.995 33.995 33.547 0.448 RESID 30 (K): H 8.476 8.476 8.745 -0.269 RESID 31 (L): N 121.578 121.578 125.580 -4.002 RESID 31 (L): HA 4.055 4.055 4.180 -0.125 RESID 31 (L): C 174.261 174.261 176.154 -1.893 RESID 31 (L): CA 60.196 60.196 60.242 -0.046 RESID 31 (L): CB 39.850 39.850 39.081 0.769 RESID 31 (L): H 8.584 8.584 8.928 -0.345 RESID 32 (P): HA 4.133 4.133 4.201 -0.068 RESID 32 (P): CA 66.578 66.578 65.629 0.949 RESID 32 (P): CB 31.477 31.477 31.224 0.254 RESID 33 (L): N 113.190 113.190 118.098 -4.908 RESID 33 (L): HA 3.975 3.975 4.201 -0.226 RESID 33 (L): C 177.726 177.726 178.940 -1.214 RESID 33 (L): CA 56.140 56.140 56.835 -0.695 RESID 33 (L): CB 41.847 41.847 42.370 -0.523 RESID 33 (L): H 6.605 6.605 7.524 -0.919 RESID 34 (L): N 121.683 121.683 120.966 0.717 RESID 34 (L): HA 3.382 3.382 3.853 -0.471 RESID 34 (L): C 177.321 177.321 178.009 -0.688 RESID 34 (L): CA 58.237 58.237 57.645 0.592 RESID 34 (L): CB 41.911 41.911 41.482 0.429 RESID 34 (L): H 8.399 8.399 8.468 -0.069 RESID 35 (K): N 114.524 114.524 119.064 -4.540 RESID 35 (K): HA 3.793 3.793 4.023 -0.230 RESID 35 (K): C 180.207 180.207 178.936 1.271 RESID 35 (K): CA 60.071 60.071 59.180 0.891 RESID 35 (K): CB 32.469 32.469 31.903 0.566 RESID 35 (K): H 7.940 7.940 8.162 -0.222 RESID 36 (I): N 119.857 119.857 119.830 0.027 RESID 36 (I): HA 3.304 3.304 3.701 -0.397 RESID 36 (I): C 176.418 176.418 177.425 -1.007 RESID 36 (I): CA 64.480 64.480 65.345 -0.865 RESID 36 (I): CB 37.604 37.604 37.682 -0.078 RESID 36 (I): H 6.742 6.742 7.682 -0.940 RESID 37 (L): N 116.695 116.695 119.601 -2.906 RESID 37 (L): HA 3.522 3.522 3.903 -0.381 RESID 37 (L): C 180.263 180.263 179.415 0.848 RESID 37 (L): CA 58.280 58.280 58.444 -0.164 RESID 37 (L): CB 39.138 39.138 41.095 -1.957 RESID 37 (L): H 7.595 7.595 7.449 0.146 RESID 38 (H): N 117.829 117.829 117.534 0.295 RESID 38 (H): HA 4.682 4.682 4.222 0.460 RESID 38 (H): C 180.133 180.133 178.044 2.089 RESID 38 (H): CA 57.291 57.291 58.462 -1.171 RESID 38 (H): CB 31.411 31.411 30.134 1.277 RESID 38 (H): H 8.955 8.955 8.550 0.405 RESID 39 (A): N 124.006 124.006 122.040 1.966 RESID 39 (A): HA 4.246 4.246 4.213 0.033 RESID 39 (A): C 178.835 178.835 178.581 0.254 RESID 39 (A): CA 55.085 55.085 54.525 0.560 RESID 39 (A): CB 18.111 18.111 18.385 -0.274 RESID 39 (A): H 7.945 7.945 8.269 -0.324 RESID 40 (A): N 118.201 118.201 119.297 -1.096 RESID 40 (A): HA 4.421 4.421 4.364 0.057 RESID 40 (A): C 176.261 176.261 178.117 -1.856 RESID 40 (A): CA 52.136 52.136 52.568 -0.432 RESID 40 (A): CB 21.112 21.112 20.149 0.963 RESID 40 (A): H 7.665 7.665 7.627 0.038 RESID 41 (G): N 103.920 103.920 107.662 -3.742 RESID 41 (G): C 174.412 174.412 174.253 0.159 RESID 41 (G): CA 44.967 44.967 44.734 0.233 RESID 41 (G): H 7.683 7.683 7.734 -0.051 RESID 42 (A): N 123.582 123.582 122.190 1.392 RESID 42 (A): HA 3.635 3.635 3.509 0.126 RESID 42 (A): C 175.772 175.772 177.171 -1.399 RESID 42 (A): CA 52.680 52.680 51.820 0.860 RESID 42 (A): CB 19.356 19.356 18.896 0.460 RESID 42 (A): H 7.578 7.578 7.521 0.057 RESID 43 (Q): N 116.996 116.996 122.357 -5.361 RESID 43 (Q): HA 4.349 4.349 4.473 -0.124 RESID 43 (Q): C 175.528 175.528 175.793 -0.265 RESID 43 (Q): CA 54.651 54.651 55.589 -0.938 RESID 43 (Q): CB 32.414 32.414 29.005 3.409 RESID 43 (Q): H 8.481 8.481 8.668 -0.187 RESID 44 (G): N 108.128 108.128 107.874 0.254 RESID 44 (G): C 173.892 173.892 172.709 1.183 RESID 44 (G): CA 44.698 44.698 45.592 -0.894 RESID 44 (G): H 8.510 8.510 7.583 0.927 RESID 45 (E): N 114.113 114.113 118.928 -4.815 RESID 45 (E): HA 4.608 4.608 4.423 0.185 RESID 45 (E): C 174.007 174.007 174.729 -0.722 RESID 45 (E): CA 56.829 56.829 55.864 0.965 RESID 45 (E): CB 33.051 33.051 31.629 1.422 RESID 45 (E): H 8.245 8.245 8.210 0.035 RESID 46 (M): N 115.322 115.322 118.165 -2.843 RESID 46 (M): HA 5.051 5.051 4.378 0.673 RESID 46 (M): C 174.637 174.637 174.488 0.149 RESID 46 (M): CA 54.264 54.264 54.413 -0.149 RESID 46 (M): CB 35.854 35.854 34.053 1.800 RESID 46 (M): H 6.872 6.872 7.089 -0.217 RESID 47 (F): N 119.008 119.008 120.229 -1.221 RESID 47 (F): HA 5.094 5.094 5.018 0.076 RESID 47 (F): C 175.742 175.742 173.768 1.974 RESID 47 (F): CA 57.338 57.338 55.645 1.693 RESID 47 (F): CB 46.912 46.912 40.747 6.165 RESID 47 (F): H 8.623 8.623 8.974 -0.351 RESID 48 (T): N 110.544 110.544 111.032 -0.488 RESID 48 (T): HA 4.990 4.990 4.473 0.517 RESID 48 (T): C 176.666 176.666 175.760 0.906 RESID 48 (T): CA 61.095 61.095 60.697 0.399 RESID 48 (T): CB 71.136 71.136 69.989 1.147 RESID 48 (T): H 9.108 9.108 8.296 0.812 RESID 49 (V): N 121.588 121.588 122.757 -1.169 RESID 49 (V): HA 3.381 3.381 3.631 -0.249 RESID 49 (V): C 177.726 177.726 177.611 0.115 RESID 49 (V): CA 68.241 68.241 67.035 1.206 RESID 49 (V): CB 31.555 31.555 31.215 0.341 RESID 49 (V): H 9.044 9.044 8.560 0.484 RESID 50 (K): N 118.341 118.341 116.421 1.920 RESID 50 (K): HA 3.959 3.959 4.044 -0.085 RESID 50 (K): C 180.060 180.060 178.320 1.740 RESID 50 (K): CA 60.356 60.356 59.057 1.299 RESID 50 (K): CB 32.839 32.839 31.880 0.959 RESID 50 (K): H 8.132 8.132 8.540 -0.408 RESID 51 (E): N 119.521 119.521 120.068 -0.547 RESID 51 (E): HA 4.046 4.046 4.047 -0.001 RESID 51 (E): C 178.583 178.583 178.401 0.182 RESID 51 (E): CA 59.903 59.903 58.489 1.413 RESID 51 (E): CB 31.456 31.456 29.946 1.510 RESID 51 (E): H 7.877 7.877 7.520 0.357 RESID 52 (V): N 119.044 119.044 118.296 0.748 RESID 52 (V): HA 3.250 3.250 3.547 -0.297 RESID 52 (V): C 177.546 177.546 178.100 -0.554 RESID 52 (V): CA 67.901 67.901 65.867 2.034 RESID 52 (V): CB 31.377 31.377 30.826 0.551 RESID 52 (V): H 8.245 8.245 8.515 -0.270 RESID 53 (M): N 114.669 114.669 116.290 -1.621 RESID 53 (M): HA 4.198 4.198 4.085 0.113 RESID 53 (M): C 178.699 178.699 177.226 1.473 RESID 53 (M): CA 57.748 57.748 58.467 -0.719 RESID 53 (M): CB 32.680 32.680 31.865 0.815 RESID 53 (M): H 8.188 8.188 8.056 0.132 RESID 54 (H): N 118.909 118.909 120.881 -1.972 RESID 54 (H): HA 4.117 4.117 4.119 -0.002 RESID 54 (H): C 178.675 178.675 177.005 1.670 RESID 54 (H): CA 60.272 60.272 60.501 -0.229 RESID 54 (H): CB 30.597 30.597 29.585 1.012 RESID 54 (H): H 8.091 8.091 7.248 0.843 RESID 55 (Y): N 116.769 116.769 117.165 -0.396 RESID 55 (Y): HA 3.852 3.852 4.179 -0.327 RESID 55 (Y): C 177.794 177.794 177.966 -0.172 RESID 55 (Y): CA 63.717 63.717 60.686 3.031 RESID 55 (Y): CB 39.129 39.129 37.087 2.042 RESID 55 (Y): H 8.468 8.468 7.360 1.108 RESID 56 (L): N 120.819 120.819 120.408 0.411 RESID 56 (L): HA 3.809 3.809 3.867 -0.058 RESID 56 (L): C 178.484 178.484 179.116 -0.632 RESID 56 (L): CA 58.622 58.622 57.534 1.088 RESID 56 (L): CB 42.581 42.581 41.125 1.456 RESID 56 (L): H 8.455 8.455 7.173 1.282 RESID 57 (G): N 104.896 104.896 106.914 -2.018 RESID 57 (G): C 175.647 175.647 175.769 -0.122 RESID 57 (G): CA 47.239 47.239 47.285 -0.046 RESID 57 (G): H 7.691 7.691 8.046 -0.355 RESID 58 (Q): N 119.080 119.080 121.845 -2.765 RESID 58 (Q): HA 3.812 3.812 4.008 -0.196 RESID 58 (Q): C 177.429 177.429 177.736 -0.307 RESID 58 (Q): CA 58.678 58.678 58.480 0.198 RESID 58 (Q): CB 28.875 28.875 28.417 0.458 RESID 58 (Q): H 7.704 7.704 8.061 -0.357 RESID 59 (Y): N 120.995 120.995 122.485 -1.490 RESID 59 (Y): HA 3.804 3.804 4.217 -0.413 RESID 59 (Y): C 176.215 176.215 177.387 -1.172 RESID 59 (Y): CA 62.565 62.565 62.092 0.473 RESID 59 (Y): CB 38.619 38.619 38.676 -0.057 RESID 59 (Y): H 8.500 8.500 8.130 0.370 RESID 60 (I): N 116.532 116.532 119.532 -3.000 RESID 60 (I): HA 3.303 3.303 3.646 -0.343 RESID 60 (I): C 177.952 177.952 178.261 -0.309 RESID 60 (I): CA 65.547 65.547 65.819 -0.272 RESID 60 (I): CB 38.431 38.431 37.928 0.503 RESID 60 (I): H 7.585 7.585 8.759 -1.174 RESID 61 (M): N 115.556 115.556 119.655 -4.099 RESID 61 (M): HA 4.547 4.547 4.396 0.151 RESID 61 (M): C 180.579 180.579 178.069 2.510 RESID 61 (M): CA 57.563 57.563 58.263 -0.700 RESID 61 (M): CB 31.473 31.473 32.624 -1.151 RESID 61 (M): H 7.707 7.707 8.101 -0.394 RESID 62 (V): N 120.872 120.872 118.665 2.207 RESID 62 (V): HA 3.828 3.828 3.725 0.103 RESID 62 (V): C 178.786 178.786 177.535 1.251 RESID 62 (V): CA 66.112 66.112 64.618 1.494 RESID 62 (V): CB 31.991 31.991 32.157 -0.166 RESID 62 (V): H 9.009 9.009 8.421 0.588 RESID 63 (K): N 116.652 116.652 117.750 -1.098 RESID 63 (K): HA 4.057 4.057 4.057 -0.000 RESID 63 (K): C 174.784 174.784 175.801 -1.017 RESID 63 (K): CA 56.083 56.083 56.325 -0.242 RESID 63 (K): CB 31.461 31.461 32.426 -0.965 RESID 63 (K): H 7.812 7.812 8.200 -0.388 RESID 64 (Q): N 115.445 115.445 114.962 0.483 RESID 64 (Q): HA 3.606 3.606 3.396 0.210 RESID 64 (Q): C 175.550 175.550 174.500 1.050 RESID 64 (Q): CA 56.979 56.979 55.787 1.192 RESID 64 (Q): CB 26.248 26.248 25.487 0.761 RESID 64 (Q): H 7.642 7.642 7.871 -0.229 RESID 65 (L): N 115.724 115.724 120.372 -4.648 RESID 65 (L): HA 4.457 4.457 4.372 0.085 RESID 65 (L): C 175.979 175.979 175.013 0.966 RESID 65 (L): CA 54.654 54.654 53.972 0.682 RESID 65 (L): CB 41.950 41.950 41.876 0.074 RESID 65 (L): H 8.097 8.097 7.556 0.541 RESID 66 (Y): N 112.953 112.953 114.748 -1.795 RESID 66 (Y): HA 5.292 5.292 5.151 0.141 RESID 66 (Y): C 173.941 173.941 174.496 -0.555 RESID 66 (Y): CA 54.629 54.629 53.217 1.412 RESID 66 (Y): CB 39.748 39.748 40.417 -0.669 RESID 66 (Y): H 6.856 6.856 6.581 0.275 RESID 67 (D): N 122.196 122.196 121.032 1.164 RESID 67 (D): HA 4.438 4.438 4.782 -0.344 RESID 67 (D): C 176.779 176.779 177.649 -0.870 RESID 67 (D): CA 53.980 53.980 53.606 0.374 RESID 67 (D): CB 43.532 43.532 43.684 -0.152 RESID 67 (D): H 8.324 8.324 8.446 -0.122 RESID 68 (Q): N 123.042 123.042 123.042 0.000 RESID 68 (Q): HA 3.886 3.886 4.179 -0.293 RESID 68 (Q): C 177.122 177.122 177.275 -0.153 RESID 68 (Q): CA 59.031 59.031 58.664 0.367 RESID 68 (Q): CB 29.087 29.087 28.773 0.314 RESID 68 (Q): H 8.563 8.563 8.741 -0.178 RESID 69 (Q): N 115.263 115.263 117.678 -2.415 RESID 69 (Q): HA 4.357 4.357 4.244 0.113 RESID 69 (Q): C 176.272 176.272 176.013 0.259 RESID 69 (Q): CA 57.129 57.129 57.069 0.060 RESID 69 (Q): CB 30.124 30.124 29.808 0.316 RESID 69 (Q): H 8.356 8.356 7.987 0.369 RESID 70 (E): N 122.549 122.549 117.978 4.571 RESID 70 (E): HA 4.519 4.519 4.402 0.117 RESID 70 (E): C 175.953 175.953 175.788 0.165 RESID 70 (E): CA 54.957 54.957 55.429 -0.472 RESID 70 (E): CB 29.560 29.560 29.637 -0.077 RESID 70 (E): H 8.227 8.227 8.141 0.086 RESID 71 (Q): N 118.815 118.815 122.062 -3.247 RESID 71 (Q): HA 4.552 4.552 3.645 0.907 RESID 71 (Q): C 174.842 174.842 176.416 -1.574 RESID 71 (Q): CA 59.697 59.697 58.231 1.466 RESID 71 (Q): CB 27.930 27.930 28.342 -0.412 RESID 71 (Q): H 8.253 8.253 8.689 -0.436 RESID 72 (H): N 111.141 111.141 111.301 -0.160 RESID 72 (H): HA 4.173 4.173 4.452 -0.279 RESID 72 (H): C 173.749 173.749 174.829 -1.080 RESID 72 (H): CA 56.259 56.259 55.404 0.855 RESID 72 (H): CB 31.072 31.072 29.509 1.563 RESID 72 (H): H 7.412 7.412 7.465 -0.053 RESID 73 (M): N 119.350 119.350 121.770 -2.420 RESID 73 (M): HA 4.584 4.584 4.412 0.172 RESID 73 (M): C 174.311 174.311 174.020 0.291 RESID 73 (M): CA 53.186 53.186 54.088 -0.902 RESID 73 (M): CB 31.731 31.731 32.961 -1.230 RESID 73 (M): H 7.766 7.766 7.248 0.518 RESID 74 (V): N 122.542 122.542 127.507 -4.965 RESID 74 (V): HA 3.948 3.948 4.219 -0.271 RESID 74 (V): C 174.756 174.756 174.152 0.604 RESID 74 (V): CA 61.622 61.622 61.293 0.329 RESID 74 (V): CB 32.814 32.814 32.444 0.369 RESID 74 (V): H 8.456 8.456 8.710 -0.254 RESID 75 (Y): N 125.680 125.680 126.329 -0.649 RESID 75 (Y): HA 4.759 4.759 5.143 -0.384 RESID 75 (Y): C 174.923 174.923 175.104 -0.181 RESID 75 (Y): CA 57.812 57.812 57.083 0.729 RESID 75 (Y): CB 38.849 38.849 38.751 0.098 RESID 75 (Y): H 8.213 8.213 8.844 -0.631 RESID 76 (C): N 116.702 116.702 120.361 -3.659 RESID 76 (C): HA 4.739 4.739 4.615 0.124 RESID 76 (C): C 174.231 174.231 175.116 -0.885 RESID 76 (C): CA 56.103 56.103 58.404 -2.301 RESID 76 (C): CB 29.697 29.697 28.310 1.387 RESID 76 (C): H 8.307 8.307 8.665 -0.358 RESID 77 (G): N 111.569 111.569 109.253 2.316 RESID 77 (G): C 174.662 174.662 175.215 -0.553 RESID 77 (G): CA 47.149 47.149 46.801 0.348 RESID 77 (G): H 8.484 8.484 7.631 0.853 RESID 78 (G): N 113.022 113.022 112.920 0.102 RESID 78 (G): C 172.811 172.811 174.084 -1.273 RESID 78 (G): CA 45.760 45.760 44.896 0.864 RESID 78 (G): H 8.889 8.889 8.362 0.527 RESID 79 (D): N 119.431 119.431 120.505 -1.074 RESID 79 (D): HA 4.888 4.888 4.998 -0.110 RESID 79 (D): C 176.302 176.302 175.528 0.774 RESID 79 (D): CA 53.093 53.093 53.360 -0.267 RESID 79 (D): CB 47.264 47.264 44.201 3.063 RESID 79 (D): H 7.789 7.789 7.939 -0.150 RESID 80 (L): N 128.421 128.421 124.608 3.813 RESID 80 (L): HA 4.064 4.064 4.191 -0.127 RESID 80 (L): C 179.059 179.059 178.559 0.500 RESID 80 (L): CA 58.803 58.803 57.640 1.163 RESID 80 (L): CB 42.403 42.403 42.352 0.051 RESID 80 (L): H 8.549 8.549 9.006 -0.457 RESID 81 (L): N 118.633 118.633 119.700 -1.067 RESID 81 (L): HA 3.867 3.867 3.945 -0.078 RESID 81 (L): C 178.542 178.542 178.433 0.109 RESID 81 (L): CA 58.771 58.771 58.028 0.743 RESID 81 (L): CB 42.649 42.649 41.245 1.404 RESID 81 (L): H 9.973 9.973 8.015 1.958 RESID 82 (G): N 105.564 105.564 105.645 -0.081 RESID 82 (G): C 176.907 176.907 175.623 1.284 RESID 82 (G): CA 48.063 48.063 47.001 1.062 RESID 82 (G): H 7.559 7.559 7.635 -0.076 RESID 83 (E): N 121.706 121.706 122.442 -0.736 RESID 83 (E): HA 3.982 3.982 4.122 -0.140 RESID 83 (E): C 179.215 179.215 178.708 0.507 RESID 83 (E): CA 59.161 59.161 58.970 0.191 RESID 83 (E): CB 29.493 29.493 29.658 -0.165 RESID 83 (E): H 7.536 7.536 8.122 -0.586 RESID 84 (L): N 118.455 118.455 121.457 -3.002 RESID 84 (L): HA 4.024 4.024 4.054 -0.030 RESID 84 (L): C 178.842 178.842 178.905 -0.063 RESID 84 (L): CA 57.475 57.475 57.330 0.145 RESID 84 (L): CB 42.487 42.487 41.536 0.951 RESID 84 (L): H 7.701 7.701 8.248 -0.547 RESID 85 (L): N 115.271 115.271 116.376 -1.105 RESID 85 (L): HA 3.776 3.776 3.997 -0.221 RESID 85 (L): C 177.773 177.773 177.775 -0.002 RESID 85 (L): CA 56.375 56.375 56.450 -0.075 RESID 85 (L): CB 43.893 43.893 42.321 1.572 RESID 85 (L): H 8.117 8.117 8.084 0.033 RESID 86 (G): N 107.216 107.216 104.959 2.257 RESID 86 (G): C 174.090 174.090 173.833 0.257 RESID 86 (G): CA 46.315 46.315 45.151 1.164 RESID 86 (G): H 7.983 7.983 7.842 0.141 RESID 87 (R): N 113.296 113.296 118.027 -4.731 RESID 87 (R): HA 4.654 4.654 4.732 -0.078 RESID 87 (R): C 174.720 174.720 174.844 -0.124 RESID 87 (R): CA 54.279 54.279 55.116 -0.837 RESID 87 (R): CB 34.395 34.395 33.273 1.122 RESID 87 (R): H 7.411 7.411 7.852 -0.441 RESID 88 (Q): N 115.575 115.575 121.136 -5.561 RESID 88 (Q): HA 4.053 4.053 4.347 -0.294 RESID 88 (Q): C 175.946 175.946 174.623 1.323 RESID 88 (Q): CA 57.412 57.412 56.954 0.458 RESID 88 (Q): CB 29.790 29.790 29.314 0.476 RESID 88 (Q): H 8.653 8.653 8.727 -0.074 RESID 89 (S): N 110.451 110.451 112.442 -1.991 RESID 89 (S): HA 5.428 5.428 5.044 0.384 RESID 89 (S): C 173.062 173.062 172.632 0.430 RESID 89 (S): CA 57.011 57.011 56.915 0.096 RESID 89 (S): CB 66.560 66.560 66.168 0.392 RESID 89 (S): H 7.625 7.625 7.425 0.200 RESID 90 (F): N 115.159 115.159 115.965 -0.806 RESID 90 (F): HA 4.685 4.685 4.926 -0.241 RESID 90 (F): C 170.337 170.337 172.521 -2.184 RESID 90 (F): CA 57.198 57.198 57.278 -0.080 RESID 90 (F): CB 40.412 40.412 40.494 -0.082 RESID 90 (F): H 8.549 8.549 8.000 0.549 RESID 91 (S): N 113.637 113.637 114.319 -0.682 RESID 91 (S): HA 5.350 5.350 5.298 0.052 RESID 91 (S): C 178.100 178.100 176.306 1.794 RESID 91 (S): CA 54.748 54.748 54.712 0.036 RESID 91 (S): CB 65.325 65.325 65.983 -0.658 RESID 91 (S): H 9.010 9.010 8.093 0.917 RESID 92 (V): N 120.560 120.560 122.331 -1.771 RESID 92 (V): HA 3.908 3.908 4.021 -0.113 RESID 92 (V): C 175.704 175.704 176.275 -0.571 RESID 92 (V): CA 64.000 64.000 65.084 -1.084 RESID 92 (V): CB 30.800 30.800 32.145 -1.345 RESID 92 (V): H 8.948 8.948 8.767 0.181 RESID 93 (K): N 116.481 116.481 118.816 -2.335 RESID 93 (K): HA 3.947 3.947 4.335 -0.388 RESID 93 (K): C 177.088 177.088 176.031 1.057 RESID 93 (K): CA 57.699 57.699 56.813 0.886 RESID 93 (K): CB 32.258 32.258 33.241 -0.983 RESID 93 (K): H 8.086 8.086 7.835 0.251 RESID 94 (D): N 114.885 114.885 118.963 -4.078 RESID 94 (D): HA 4.942 4.942 5.065 -0.123 RESID 94 (D): C 173.021 173.021 174.932 -1.911 RESID 94 (D): CA 51.589 51.589 51.791 -0.202 RESID 94 (D): CB 41.445 41.445 41.758 -0.313 RESID 94 (D): H 7.399 7.399 7.806 -0.407 RESID 95 (P): HA 4.418 4.418 4.922 -0.504 RESID 95 (P): CA 63.647 63.647 63.417 0.230 RESID 95 (P): CB 32.760 32.760 32.971 -0.211 RESID 96 (S): N 118.790 118.790 117.468 1.322 RESID 96 (S): HA 4.219 4.219 4.162 0.057 RESID 96 (S): C 173.615 173.615 174.030 -0.415 RESID 96 (S): CA 64.525 64.525 63.870 0.655 RESID 96 (S): CB 61.994 61.994 61.059 0.935 RESID 96 (S): H 8.052 8.052 8.787 -0.735 RESID 97 (P): HA 4.347 4.347 4.395 -0.048 RESID 97 (P): CA 66.016 66.016 65.170 0.846 RESID 97 (P): CB 31.612 31.612 31.420 0.192 RESID 98 (L): N 117.938 117.938 119.101 -1.163 RESID 98 (L): HA 3.596 3.596 4.004 -0.408 RESID 98 (L): C 178.196 178.196 178.204 -0.008 RESID 98 (L): CA 57.284 57.284 57.642 -0.359 RESID 98 (L): CB 41.409 41.409 40.630 0.779 RESID 98 (L): H 7.076 7.076 7.929 -0.853 RESID 99 (Y): N 117.957 117.957 118.302 -0.345 RESID 99 (Y): HA 4.150 4.150 3.994 0.156 RESID 99 (Y): C 178.767 178.767 178.114 0.653 RESID 99 (Y): CA 61.223 61.223 62.400 -1.177 RESID 99 (Y): CB 37.038 37.038 37.576 -0.538 RESID 99 (Y): H 7.547 7.547 7.672 -0.125 RESID 100 (D): N 119.536 119.536 120.100 -0.564 RESID 100 (D): HA 4.326 4.326 4.354 -0.028 RESID 100 (D): C 177.737 177.737 178.086 -0.349 RESID 100 (D): CA 57.875 57.875 57.448 0.427 RESID 100 (D): CB 41.141 41.141 40.962 0.179 RESID 100 (D): H 8.292 8.292 7.788 0.504 RESID 101 (M): N 118.757 118.757 118.125 0.632 RESID 101 (M): HA 3.964 3.964 4.129 -0.165 RESID 101 (M): C 180.006 180.006 177.315 2.691 RESID 101 (M): CA 59.710 59.710 58.807 0.903 RESID 101 (M): CB 31.642 31.642 32.546 -0.904 RESID 101 (M): H 7.226 7.226 7.683 -0.457 RESID 102 (L): N 121.624 121.624 119.236 2.388 RESID 102 (L): HA 3.696 3.696 4.070 -0.374 RESID 102 (L): C 178.566 178.566 179.082 -0.516 RESID 102 (L): CA 58.927 58.927 57.062 1.865 RESID 102 (L): CB 41.485 41.485 41.483 0.002 RESID 102 (L): H 8.472 8.472 7.765 0.707 RESID 103 (R): N 117.111 117.111 119.358 -2.247 RESID 103 (R): HA 3.970 3.970 4.084 -0.114 RESID 103 (R): C 178.818 178.818 178.366 0.452 RESID 103 (R): CA 59.503 59.503 57.891 1.612 RESID 103 (R): CB 30.295 30.295 29.592 0.703 RESID 103 (R): H 7.932 7.932 8.437 -0.505 RESID 104 (K): N 114.172 114.172 115.103 -0.931 RESID 104 (K): HA 4.222 4.222 4.354 -0.132 RESID 104 (K): C 177.556 177.556 177.812 -0.256 RESID 104 (K): CA 57.960 57.960 57.020 0.940 RESID 104 (K): CB 34.227 34.227 32.019 2.208 RESID 104 (K): H 7.157 7.157 7.581 -0.424 RESID 105 (N): N 114.145 114.145 118.078 -3.933 RESID 105 (N): HA 4.731 4.731 4.691 0.041 RESID 105 (N): C 172.822 172.822 175.293 -2.471 RESID 105 (N): CA 54.843 54.843 55.312 -0.469 RESID 105 (N): CB 42.645 42.645 40.301 2.344 RESID 105 (N): H 7.665 7.665 7.891 -0.226 RESID 106 (L): N 118.600 118.600 115.662 2.938 RESID 106 (L): HA 4.671 4.671 4.831 -0.160 RESID 106 (L): C 175.658 175.658 175.654 0.004 RESID 106 (L): CA 54.158 54.158 54.381 -0.223 RESID 106 (L): CB 43.565 43.565 44.656 -1.091 RESID 106 (L): H 7.439 7.439 8.218 -0.779 RESID 107 (V): N 122.739 122.739 120.910 1.829 RESID 107 (V): HA 4.208 4.208 4.084 0.124 RESID 107 (V): C 176.054 176.054 177.068 -1.014 RESID 107 (V): CA 62.216 62.216 62.089 0.127 RESID 107 (V): CB 33.580 33.580 31.827 1.753 RESID 107 (V): H 8.182 8.182 8.627 -0.445 RESID 108 (T): N 120.854 120.854 113.406 7.448 RESID 108 (T): HA 4.336 4.336 3.978 0.358 RESID 108 (T): C 174.216 174.216 175.109 -0.893 RESID 108 (T): CA 62.726 62.726 63.880 -1.154 RESID 108 (T): CB 70.080 70.080 69.046 1.034 RESID 108 (T): H 8.524 8.524 7.658 0.866 RESID 109 (L): N 125.529 125.529 121.996 3.533 RESID 109 (L): HA 4.352 4.352 4.305 0.047 RESID 109 (L): C 176.523 176.523 175.773 0.750 RESID 109 (L): CA 55.047 55.047 55.428 -0.381 RESID 109 (L): CB 42.590 42.590 42.238 0.352 RESID 109 (L): H 8.313 8.313 8.424 -0.111 RESID 110 (A): N 125.099 125.099 122.483 2.616 RESID 110 (A): HA 4.366 4.366 4.235 0.131 RESID 110 (A): C 176.847 176.847 176.404 0.443 RESID 110 (A): CA 52.628 52.628 52.908 -0.280 RESID 110 (A): CB 19.706 19.706 19.549 0.157 RESID 110 (A): H 8.257 8.257 7.440 0.817 N HA C CA CB H RESID 25 (N): 6.037 0.333 0.874 0.028 1.854 -0.181 RESID 26 (Q): 1.369 0.068 0.966 0.944 0.542 0.385 RESID 27 (V): -3.745 0.367 -0.639 -0.109 1.393 0.940 RESID 28 (R): 0.565 0.154 0.179 -0.839 3.480 0.667 RESID 29 (P): ----- 0.563 ----- -0.286 -0.483 ----- RESID 30 (K): 1.680 -0.048 -1.169 1.970 0.448 -0.269 RESID 31 (L): -4.002 -0.125 -1.893 -0.046 0.769 -0.345 RESID 32 (P): ----- -0.068 ----- 0.949 0.254 ----- RESID 33 (L): -4.908 -0.226 -1.214 -0.695 -0.523 -0.919 RESID 34 (L): 0.717 -0.471 -0.688 0.592 0.429 -0.069 RESID 35 (K): -4.540 -0.230 1.271 0.891 0.566 -0.222 RESID 36 (I): 0.027 -0.397 -1.007 -0.865 -0.078 -0.940 RESID 37 (L): -2.906 -0.381 0.848 -0.164 -1.957 0.146 RESID 38 (H): 0.295 0.460 2.089 -1.171 1.277 0.405 RESID 39 (A): 1.966 0.033 0.254 0.560 -0.274 -0.324 RESID 40 (A): -1.096 0.057 -1.856 -0.432 0.963 0.038 RESID 41 (G): -3.742 ----- 0.159 0.233 ----- -0.051 RESID 42 (A): 1.392 0.126 -1.399 0.860 0.460 0.057 RESID 43 (Q): -5.361 -0.124 -0.265 -0.938 3.409 -0.187 RESID 44 (G): 0.254 ----- 1.183 -0.894 ----- 0.927 RESID 45 (E): -4.815 0.185 -0.722 0.965 1.422 0.035 RESID 46 (M): -2.843 0.673 0.149 -0.149 1.800 -0.217 RESID 47 (F): -1.221 0.076 1.974 1.693 6.165 -0.351 RESID 48 (T): -0.488 0.517 0.906 0.399 1.147 0.812 RESID 49 (V): -1.169 -0.249 0.115 1.206 0.341 0.484 RESID 50 (K): 1.920 -0.085 1.740 1.299 0.959 -0.408 RESID 51 (E): -0.547 -0.001 0.182 1.413 1.510 0.357 RESID 52 (V): 0.748 -0.297 -0.554 2.034 0.551 -0.270 RESID 53 (M): -1.621 0.113 1.473 -0.719 0.815 0.132 RESID 54 (H): -1.972 -0.002 1.670 -0.229 1.012 0.843 RESID 55 (Y): -0.396 -0.327 -0.172 3.031 2.042 1.108 RESID 56 (L): 0.411 -0.058 -0.632 1.088 1.456 1.282 RESID 57 (G): -2.018 ----- -0.122 -0.046 ----- -0.355 RESID 58 (Q): -2.765 -0.196 -0.307 0.198 0.458 -0.357 RESID 59 (Y): -1.490 -0.413 -1.172 0.473 -0.057 0.370 RESID 60 (I): -3.000 -0.343 -0.309 -0.272 0.503 -1.174 RESID 61 (M): -4.099 0.151 2.510 -0.700 -1.151 -0.394 RESID 62 (V): 2.207 0.103 1.251 1.494 -0.166 0.588 RESID 63 (K): -1.098 -0.000 -1.017 -0.242 -0.965 -0.388 RESID 64 (Q): 0.483 0.210 1.050 1.192 0.761 -0.229 RESID 65 (L): -4.648 0.085 0.966 0.682 0.074 0.541 RESID 66 (Y): -1.795 0.141 -0.555 1.412 -0.669 0.275 RESID 67 (D): 1.164 -0.344 -0.870 0.374 -0.152 -0.122 RESID 68 (Q): 0.000 -0.293 -0.153 0.367 0.314 -0.178 RESID 69 (Q): -2.415 0.113 0.259 0.060 0.316 0.369 RESID 70 (E): 4.571 0.117 0.165 -0.472 -0.077 0.086 RESID 71 (Q): -3.247 0.907 -1.574 1.466 -0.412 -0.436 RESID 72 (H): -0.160 -0.279 -1.080 0.855 1.563 -0.053 RESID 73 (M): -2.420 0.172 0.291 -0.902 -1.230 0.518 RESID 74 (V): -4.965 -0.271 0.604 0.329 0.369 -0.254 RESID 75 (Y): -0.649 -0.384 -0.181 0.729 0.098 -0.631 RESID 76 (C): -3.659 0.124 -0.885 -2.301 1.387 -0.358 RESID 77 (G): 2.316 ----- -0.553 0.348 ----- 0.853 RESID 78 (G): 0.102 ----- -1.273 0.864 ----- 0.527 RESID 79 (D): -1.074 -0.110 0.774 -0.267 3.063 -0.150 RESID 80 (L): 3.813 -0.127 0.500 1.163 0.051 -0.457 RESID 81 (L): -1.067 -0.078 0.109 0.743 1.404 1.958 RESID 82 (G): -0.081 ----- 1.284 1.062 ----- -0.076 RESID 83 (E): -0.736 -0.140 0.507 0.191 -0.165 -0.586 RESID 84 (L): -3.002 -0.030 -0.063 0.145 0.951 -0.547 RESID 85 (L): -1.105 -0.221 -0.002 -0.075 1.572 0.033 RESID 86 (G): 2.257 ----- 0.257 1.164 ----- 0.141 RESID 87 (R): -4.731 -0.078 -0.124 -0.837 1.122 -0.441 RESID 88 (Q): -5.561 -0.294 1.323 0.458 0.476 -0.074 RESID 89 (S): -1.991 0.384 0.430 0.096 0.392 0.200 RESID 90 (F): -0.806 -0.241 -2.184 -0.080 -0.082 0.549 RESID 91 (S): -0.682 0.052 1.794 0.036 -0.658 0.917 RESID 92 (V): -1.771 -0.113 -0.571 -1.084 -1.345 0.181 RESID 93 (K): -2.335 -0.388 1.057 0.886 -0.983 0.251 RESID 94 (D): -4.078 -0.123 -1.911 -0.202 -0.313 -0.407 RESID 95 (P): ----- -0.504 ----- 0.230 -0.211 ----- RESID 96 (S): 1.322 0.057 -0.415 0.655 0.935 -0.735 RESID 97 (P): ----- -0.048 ----- 0.846 0.192 ----- RESID 98 (L): -1.163 -0.408 -0.008 -0.359 0.779 -0.853 RESID 99 (Y): -0.345 0.156 0.653 -1.177 -0.538 -0.125 RESID 100 (D): -0.564 -0.028 -0.349 0.427 0.179 0.504 RESID 101 (M): 0.632 -0.165 2.691 0.903 -0.904 -0.457 RESID 102 (L): 2.388 -0.374 -0.516 1.865 0.002 0.707 RESID 103 (R): -2.247 -0.114 0.452 1.612 0.703 -0.505 RESID 104 (K): -0.931 -0.132 -0.256 0.940 2.208 -0.424 RESID 105 (N): -3.933 0.041 -2.471 -0.469 2.344 -0.226 RESID 106 (L): 2.938 -0.160 0.004 -0.223 -1.091 -0.779 RESID 107 (V): 1.829 0.124 -1.014 0.127 1.753 -0.445 RESID 108 (T): 7.448 0.358 -0.893 -1.154 1.034 0.866 RESID 109 (L): 3.533 0.047 0.750 -0.381 0.352 -0.111 RESID 110 (A): 2.616 0.131 0.443 -0.280 0.157 0.817 DATA CS_STAT_INFO N RMS: 2.721 ppm Count: 83 Average Difference: 0.791 +/- 2.619 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 94 Average Difference: 0.012 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 83 Average Difference: -0.033 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 87 Average Difference: -0.287 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 80 Average Difference: -0.586 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 83 Average Difference: -0.026 +/- 0.568 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 120.874 -0.206 RESID 24 (I): HA 4.147 4.147 4.329 -0.182 RESID 24 (I): C 175.650 175.650 174.978 0.672 RESID 24 (I): CA 61.342 61.342 61.110 0.232 RESID 24 (I): CB 39.067 39.067 39.133 -0.066 RESID 24 (I): H 8.119 8.119 8.360 -0.241 RESID 25 (N): N 122.032 122.032 123.386 -1.354 RESID 25 (N): HA 4.704 4.704 4.826 -0.122 RESID 25 (N): C 174.775 174.775 174.000 0.775 RESID 25 (N): CA 53.730 53.730 52.878 0.852 RESID 25 (N): CB 39.406 39.406 38.745 0.660 RESID 25 (N): H 8.446 8.446 8.670 -0.224 RESID 26 (Q): N 118.655 118.655 118.176 0.479 RESID 26 (Q): HA 4.587 4.587 4.529 0.058 RESID 26 (Q): C 175.291 175.291 174.817 0.474 RESID 26 (Q): CA 55.702 55.702 54.172 1.530 RESID 26 (Q): CB 32.258 32.258 32.147 0.111 RESID 26 (Q): H 8.215 8.215 7.639 0.576 RESID 27 (V): N 113.749 113.749 115.713 -1.964 RESID 27 (V): HA 4.867 4.867 4.454 0.413 RESID 27 (V): C 173.900 173.900 174.637 -0.737 RESID 27 (V): CA 59.116 59.116 59.644 -0.528 RESID 27 (V): CB 36.104 36.104 34.314 1.790 RESID 27 (V): H 9.417 9.417 8.327 1.090 RESID 28 (R): N 121.515 121.515 123.132 -1.617 RESID 28 (R): HA 5.457 5.457 5.237 0.220 RESID 28 (R): C 175.090 175.090 175.077 0.013 RESID 28 (R): CA 52.571 52.571 52.664 -0.093 RESID 28 (R): CB 33.674 33.674 32.091 1.583 RESID 28 (R): H 8.901 8.901 8.376 0.525 RESID 29 (P): HA 4.995 4.995 4.491 0.504 RESID 29 (P): CA 62.052 62.052 62.440 -0.388 RESID 29 (P): CB 32.261 32.261 32.837 -0.576 RESID 30 (K): N 121.291 121.291 119.609 1.682 RESID 30 (K): HA 4.201 4.201 4.325 -0.124 RESID 30 (K): C 177.557 177.557 178.227 -0.670 RESID 30 (K): CA 57.722 57.722 55.132 2.590 RESID 30 (K): CB 33.995 33.995 33.898 0.097 RESID 30 (K): H 8.476 8.476 8.799 -0.323 RESID 31 (L): N 121.578 121.578 125.044 -3.466 RESID 31 (L): HA 4.055 4.055 4.154 -0.099 RESID 31 (L): C 174.261 174.261 176.185 -1.924 RESID 31 (L): CA 60.196 60.196 60.292 -0.096 RESID 31 (L): CB 39.850 39.850 38.985 0.865 RESID 31 (L): H 8.584 8.584 8.930 -0.346 RESID 32 (P): HA 4.133 4.133 4.232 -0.099 RESID 32 (P): CA 66.578 66.578 65.609 0.969 RESID 32 (P): CB 31.477 31.477 31.210 0.267 RESID 33 (L): N 113.190 113.190 118.970 -5.780 RESID 33 (L): HA 3.975 3.975 4.132 -0.157 RESID 33 (L): C 177.726 177.726 178.430 -0.704 RESID 33 (L): CA 56.140 56.140 56.978 -0.838 RESID 33 (L): CB 41.847 41.847 42.148 -0.300 RESID 33 (L): H 6.605 6.605 7.545 -0.940 RESID 34 (L): N 121.683 121.683 120.592 1.091 RESID 34 (L): HA 3.382 3.382 3.839 -0.457 RESID 34 (L): C 177.321 177.321 178.145 -0.824 RESID 34 (L): CA 58.237 58.237 57.729 0.508 RESID 34 (L): CB 41.911 41.911 41.469 0.442 RESID 34 (L): H 8.399 8.399 8.447 -0.048 RESID 35 (K): N 114.524 114.524 118.971 -4.447 RESID 35 (K): HA 3.793 3.793 3.995 -0.202 RESID 35 (K): C 180.207 180.207 178.715 1.492 RESID 35 (K): CA 60.071 60.071 59.273 0.798 RESID 35 (K): CB 32.469 32.469 31.818 0.651 RESID 35 (K): H 7.940 7.940 8.226 -0.286 RESID 36 (I): N 119.857 119.857 119.863 -0.006 RESID 36 (I): HA 3.304 3.304 3.512 -0.208 RESID 36 (I): C 176.418 176.418 177.765 -1.347 RESID 36 (I): CA 64.480 64.480 63.490 0.990 RESID 36 (I): CB 37.604 37.604 36.562 1.042 RESID 36 (I): H 6.742 6.742 7.547 -0.805 RESID 37 (L): N 116.695 116.695 119.887 -3.192 RESID 37 (L): HA 3.522 3.522 3.897 -0.375 RESID 37 (L): C 180.263 180.263 179.591 0.672 RESID 37 (L): CA 58.280 58.280 58.153 0.127 RESID 37 (L): CB 39.138 39.138 40.916 -1.778 RESID 37 (L): H 7.595 7.595 7.529 0.066 RESID 38 (H): N 117.829 117.829 117.172 0.657 RESID 38 (H): HA 4.682 4.682 4.197 0.485 RESID 38 (H): C 180.133 180.133 178.125 2.008 RESID 38 (H): CA 57.291 57.291 58.407 -1.116 RESID 38 (H): CB 31.411 31.411 30.232 1.179 RESID 38 (H): H 8.955 8.955 8.594 0.361 RESID 39 (A): N 124.006 124.006 122.089 1.917 RESID 39 (A): HA 4.246 4.246 4.231 0.015 RESID 39 (A): C 178.835 178.835 178.613 0.222 RESID 39 (A): CA 55.085 55.085 54.547 0.538 RESID 39 (A): CB 18.111 18.111 18.479 -0.368 RESID 39 (A): H 7.945 7.945 8.279 -0.334 RESID 40 (A): N 118.201 118.201 119.525 -1.324 RESID 40 (A): HA 4.421 4.421 4.391 0.030 RESID 40 (A): C 176.261 176.261 177.990 -1.729 RESID 40 (A): CA 52.136 52.136 52.487 -0.351 RESID 40 (A): CB 21.112 21.112 20.322 0.790 RESID 40 (A): H 7.665 7.665 7.693 -0.028 RESID 41 (G): N 103.920 103.920 107.611 -3.691 RESID 41 (G): C 174.412 174.412 173.736 0.676 RESID 41 (G): CA 44.967 44.967 44.797 0.170 RESID 41 (G): H 7.683 7.683 7.742 -0.059 RESID 42 (A): N 123.582 123.582 121.893 1.689 RESID 42 (A): HA 3.635 3.635 3.406 0.229 RESID 42 (A): C 175.772 175.772 177.029 -1.257 RESID 42 (A): CA 52.680 52.680 50.759 1.921 RESID 42 (A): CB 19.356 19.356 19.407 -0.051 RESID 42 (A): H 7.578 7.578 7.664 -0.086 RESID 43 (Q): N 116.996 116.996 120.762 -3.766 RESID 43 (Q): HA 4.349 4.349 4.556 -0.207 RESID 43 (Q): C 175.528 175.528 175.336 0.192 RESID 43 (Q): CA 54.651 54.651 54.366 0.285 RESID 43 (Q): CB 32.414 32.414 29.161 3.253 RESID 43 (Q): H 8.481 8.481 8.526 -0.045 RESID 44 (G): N 108.128 108.128 106.434 1.694 RESID 44 (G): C 173.892 173.892 172.616 1.276 RESID 44 (G): CA 44.698 44.698 45.456 -0.758 RESID 44 (G): H 8.510 8.510 7.790 0.720 RESID 45 (E): N 114.113 114.113 118.433 -4.320 RESID 45 (E): HA 4.608 4.608 4.381 0.227 RESID 45 (E): C 174.007 174.007 174.333 -0.326 RESID 45 (E): CA 56.829 56.829 55.816 1.014 RESID 45 (E): CB 33.051 33.051 31.462 1.589 RESID 45 (E): H 8.245 8.245 8.218 0.027 RESID 46 (M): N 115.322 115.322 117.586 -2.264 RESID 46 (M): HA 5.051 5.051 4.512 0.539 RESID 46 (M): C 174.637 174.637 174.518 0.119 RESID 46 (M): CA 54.264 54.264 54.044 0.220 RESID 46 (M): CB 35.854 35.854 33.850 2.004 RESID 46 (M): H 6.872 6.872 7.079 -0.207 RESID 47 (F): N 119.008 119.008 119.460 -0.452 RESID 47 (F): HA 5.094 5.094 5.233 -0.139 RESID 47 (F): C 175.742 175.742 175.381 0.361 RESID 47 (F): CA 57.338 57.338 55.384 1.954 RESID 47 (F): CB 46.912 46.912 41.347 5.565 RESID 47 (F): H 8.623 8.623 8.975 -0.352 RESID 48 (T): N 110.544 110.544 111.587 -1.043 RESID 48 (T): HA 4.990 4.990 4.553 0.437 RESID 48 (T): C 176.666 176.666 176.239 0.427 RESID 48 (T): CA 61.095 61.095 60.487 0.608 RESID 48 (T): CB 71.136 71.136 71.052 0.084 RESID 48 (T): H 9.108 9.108 8.865 0.243 RESID 49 (V): N 121.588 121.588 121.691 -0.103 RESID 49 (V): HA 3.381 3.381 3.523 -0.142 RESID 49 (V): C 177.726 177.726 177.906 -0.180 RESID 49 (V): CA 68.241 68.241 67.400 0.841 RESID 49 (V): CB 31.555 31.555 31.742 -0.187 RESID 49 (V): H 9.044 9.044 8.876 0.168 RESID 50 (K): N 118.341 118.341 119.633 -1.292 RESID 50 (K): HA 3.959 3.959 3.886 0.073 RESID 50 (K): C 180.060 180.060 178.596 1.464 RESID 50 (K): CA 60.356 60.356 59.661 0.695 RESID 50 (K): CB 32.839 32.839 32.150 0.689 RESID 50 (K): H 8.132 8.132 8.413 -0.281 RESID 51 (E): N 119.521 119.521 118.721 0.800 RESID 51 (E): HA 4.046 4.046 3.887 0.159 RESID 51 (E): C 178.583 178.583 178.697 -0.114 RESID 51 (E): CA 59.903 59.903 59.174 0.729 RESID 51 (E): CB 31.456 31.456 29.899 1.557 RESID 51 (E): H 7.877 7.877 7.821 0.056 RESID 52 (V): N 119.044 119.044 118.082 0.962 RESID 52 (V): HA 3.250 3.250 3.521 -0.271 RESID 52 (V): C 177.546 177.546 177.844 -0.298 RESID 52 (V): CA 67.901 67.901 65.833 2.068 RESID 52 (V): CB 31.377 31.377 31.029 0.349 RESID 52 (V): H 8.245 8.245 8.375 -0.130 RESID 53 (M): N 114.669 114.669 117.688 -3.019 RESID 53 (M): HA 4.198 4.198 4.018 0.180 RESID 53 (M): C 178.699 178.699 177.597 1.102 RESID 53 (M): CA 57.748 57.748 58.543 -0.795 RESID 53 (M): CB 32.680 32.680 31.724 0.956 RESID 53 (M): H 8.188 8.188 8.092 0.096 RESID 54 (H): N 118.909 118.909 120.649 -1.740 RESID 54 (H): HA 4.117 4.117 4.088 0.029 RESID 54 (H): C 178.675 178.675 176.806 1.869 RESID 54 (H): CA 60.272 60.272 60.786 -0.514 RESID 54 (H): CB 30.597 30.597 29.601 0.996 RESID 54 (H): H 8.091 8.091 7.697 0.394 RESID 55 (Y): N 116.769 116.769 117.215 -0.446 RESID 55 (Y): HA 3.852 3.852 4.234 -0.382 RESID 55 (Y): C 177.794 177.794 177.934 -0.140 RESID 55 (Y): CA 63.717 63.717 60.329 3.388 RESID 55 (Y): CB 39.129 39.129 37.248 1.881 RESID 55 (Y): H 8.468 8.468 7.238 1.230 RESID 56 (L): N 120.819 120.819 120.656 0.163 RESID 56 (L): HA 3.809 3.809 3.957 -0.148 RESID 56 (L): C 178.484 178.484 179.398 -0.914 RESID 56 (L): CA 58.622 58.622 58.264 0.358 RESID 56 (L): CB 42.581 42.581 40.665 1.916 RESID 56 (L): H 8.455 8.455 7.479 0.976 RESID 57 (G): N 104.896 104.896 106.587 -1.691 RESID 57 (G): C 175.647 175.647 175.857 -0.210 RESID 57 (G): CA 47.239 47.239 47.168 0.071 RESID 57 (G): H 7.691 7.691 8.237 -0.546 RESID 58 (Q): N 119.080 119.080 121.981 -2.901 RESID 58 (Q): HA 3.812 3.812 3.988 -0.176 RESID 58 (Q): C 177.429 177.429 177.757 -0.328 RESID 58 (Q): CA 58.678 58.678 58.496 0.182 RESID 58 (Q): CB 28.875 28.875 28.370 0.505 RESID 58 (Q): H 7.704 7.704 7.956 -0.252 RESID 59 (Y): N 120.995 120.995 122.308 -1.313 RESID 59 (Y): HA 3.804 3.804 4.209 -0.405 RESID 59 (Y): C 176.215 176.215 177.449 -1.234 RESID 59 (Y): CA 62.565 62.565 62.292 0.273 RESID 59 (Y): CB 38.619 38.619 38.758 -0.139 RESID 59 (Y): H 8.500 8.500 8.301 0.199 RESID 60 (I): N 116.532 116.532 119.404 -2.872 RESID 60 (I): HA 3.303 3.303 3.612 -0.309 RESID 60 (I): C 177.952 177.952 178.158 -0.206 RESID 60 (I): CA 65.547 65.547 65.648 -0.101 RESID 60 (I): CB 38.431 38.431 37.987 0.444 RESID 60 (I): H 7.585 7.585 8.616 -1.031 RESID 61 (M): N 115.556 115.556 119.415 -3.859 RESID 61 (M): HA 4.547 4.547 4.352 0.195 RESID 61 (M): C 180.579 180.579 178.191 2.388 RESID 61 (M): CA 57.563 57.563 58.234 -0.671 RESID 61 (M): CB 31.473 31.473 32.605 -1.132 RESID 61 (M): H 7.707 7.707 8.080 -0.373 RESID 62 (V): N 120.872 120.872 119.139 1.733 RESID 62 (V): HA 3.828 3.828 3.787 0.041 RESID 62 (V): C 178.786 178.786 177.381 1.405 RESID 62 (V): CA 66.112 66.112 65.033 1.079 RESID 62 (V): CB 31.991 31.991 32.281 -0.290 RESID 62 (V): H 9.009 9.009 8.219 0.790 RESID 63 (K): N 116.652 116.652 117.781 -1.129 RESID 63 (K): HA 4.057 4.057 4.160 -0.103 RESID 63 (K): C 174.784 174.784 175.687 -0.903 RESID 63 (K): CA 56.083 56.083 55.600 0.483 RESID 63 (K): CB 31.461 31.461 32.135 -0.674 RESID 63 (K): H 7.812 7.812 8.147 -0.335 RESID 64 (Q): N 115.445 115.445 115.057 0.388 RESID 64 (Q): HA 3.606 3.606 3.741 -0.135 RESID 64 (Q): C 175.550 175.550 175.017 0.533 RESID 64 (Q): CA 56.979 56.979 56.363 0.616 RESID 64 (Q): CB 26.248 26.248 25.505 0.743 RESID 64 (Q): H 7.642 7.642 7.959 -0.317 RESID 65 (L): N 115.724 115.724 117.204 -1.480 RESID 65 (L): HA 4.457 4.457 4.232 0.225 RESID 65 (L): C 175.979 175.979 176.847 -0.868 RESID 65 (L): CA 54.654 54.654 54.090 0.564 RESID 65 (L): CB 41.950 41.950 41.409 0.541 RESID 65 (L): H 8.097 8.097 7.487 0.610 RESID 66 (Y): N 112.953 112.953 115.072 -2.119 RESID 66 (Y): HA 5.292 5.292 4.791 0.501 RESID 66 (Y): C 173.941 173.941 175.710 -1.769 RESID 66 (Y): CA 54.629 54.629 55.053 -0.424 RESID 66 (Y): CB 39.748 39.748 39.017 0.731 RESID 66 (Y): H 6.856 6.856 6.725 0.131 RESID 67 (D): N 122.196 122.196 121.045 1.151 RESID 67 (D): HA 4.438 4.438 4.730 -0.292 RESID 67 (D): C 176.779 176.779 177.410 -0.631 RESID 67 (D): CA 53.980 53.980 54.401 -0.421 RESID 67 (D): CB 43.532 43.532 43.526 0.006 RESID 67 (D): H 8.324 8.324 8.274 0.050 RESID 68 (Q): N 123.042 123.042 123.184 -0.142 RESID 68 (Q): HA 3.886 3.886 4.107 -0.221 RESID 68 (Q): C 177.122 177.122 177.478 -0.356 RESID 68 (Q): CA 59.031 59.031 58.580 0.452 RESID 68 (Q): CB 29.087 29.087 28.467 0.620 RESID 68 (Q): H 8.563 8.563 8.814 -0.251 RESID 69 (Q): N 115.263 115.263 115.532 -0.269 RESID 69 (Q): HA 4.357 4.357 4.317 0.040 RESID 69 (Q): C 176.272 176.272 176.169 0.103 RESID 69 (Q): CA 57.129 57.129 57.147 -0.018 RESID 69 (Q): CB 30.124 30.124 29.978 0.146 RESID 69 (Q): H 8.356 8.356 8.458 -0.102 RESID 70 (E): N 122.549 122.549 119.372 3.177 RESID 70 (E): HA 4.519 4.519 4.476 0.043 RESID 70 (E): C 175.953 175.953 175.706 0.247 RESID 70 (E): CA 54.957 54.957 55.203 -0.246 RESID 70 (E): CB 29.560 29.560 29.828 -0.268 RESID 70 (E): H 8.227 8.227 7.794 0.433 RESID 71 (Q): N 118.815 118.815 121.522 -2.707 RESID 71 (Q): HA 4.552 4.552 3.746 0.806 RESID 71 (Q): C 174.842 174.842 176.364 -1.522 RESID 71 (Q): CA 59.697 59.697 58.296 1.401 RESID 71 (Q): CB 27.930 27.930 28.343 -0.413 RESID 71 (Q): H 8.253 8.253 8.744 -0.491 RESID 72 (H): N 111.141 111.141 111.117 0.024 RESID 72 (H): HA 4.173 4.173 4.456 -0.283 RESID 72 (H): C 173.749 173.749 175.064 -1.315 RESID 72 (H): CA 56.259 56.259 55.769 0.490 RESID 72 (H): CB 31.072 31.072 29.498 1.573 RESID 72 (H): H 7.412 7.412 7.383 0.029 RESID 73 (M): N 119.350 119.350 120.549 -1.199 RESID 73 (M): HA 4.584 4.584 4.588 -0.004 RESID 73 (M): C 174.311 174.311 174.457 -0.146 RESID 73 (M): CA 53.186 53.186 54.187 -1.001 RESID 73 (M): CB 31.731 31.731 32.506 -0.775 RESID 73 (M): H 7.766 7.766 7.304 0.462 RESID 74 (V): N 122.542 122.542 124.160 -1.618 RESID 74 (V): HA 3.948 3.948 4.026 -0.078 RESID 74 (V): C 174.756 174.756 173.614 1.142 RESID 74 (V): CA 61.622 61.622 60.834 0.788 RESID 74 (V): CB 32.814 32.814 32.565 0.249 RESID 74 (V): H 8.456 8.456 8.587 -0.131 RESID 75 (Y): N 125.680 125.680 125.491 0.189 RESID 75 (Y): HA 4.759 4.759 5.185 -0.426 RESID 75 (Y): C 174.923 174.923 175.351 -0.428 RESID 75 (Y): CA 57.812 57.812 57.132 0.680 RESID 75 (Y): CB 38.849 38.849 38.036 0.813 RESID 75 (Y): H 8.213 8.213 8.705 -0.492 RESID 76 (C): N 116.702 116.702 120.747 -4.045 RESID 76 (C): HA 4.739 4.739 4.583 0.156 RESID 76 (C): C 174.231 174.231 175.244 -1.013 RESID 76 (C): CA 56.103 56.103 58.735 -2.632 RESID 76 (C): CB 29.697 29.697 28.355 1.342 RESID 76 (C): H 8.307 8.307 8.623 -0.316 RESID 77 (G): N 111.569 111.569 109.372 2.197 RESID 77 (G): C 174.662 174.662 174.811 -0.149 RESID 77 (G): CA 47.149 47.149 46.598 0.551 RESID 77 (G): H 8.484 8.484 7.862 0.622 RESID 78 (G): N 113.022 113.022 113.056 -0.034 RESID 78 (G): C 172.811 172.811 174.393 -1.582 RESID 78 (G): CA 45.760 45.760 44.822 0.938 RESID 78 (G): H 8.889 8.889 8.611 0.278 RESID 79 (D): N 119.431 119.431 120.308 -0.877 RESID 79 (D): HA 4.888 4.888 4.792 0.096 RESID 79 (D): C 176.302 176.302 176.098 0.204 RESID 79 (D): CA 53.093 53.093 53.614 -0.521 RESID 79 (D): CB 47.264 47.264 42.606 4.658 RESID 79 (D): H 7.789 7.789 7.852 -0.063 RESID 80 (L): N 128.421 128.421 124.121 4.300 RESID 80 (L): HA 4.064 4.064 4.247 -0.183 RESID 80 (L): C 179.059 179.059 178.754 0.305 RESID 80 (L): CA 58.803 58.803 57.592 1.211 RESID 80 (L): CB 42.403 42.403 42.369 0.034 RESID 80 (L): H 8.549 8.549 8.961 -0.412 RESID 81 (L): N 118.633 118.633 119.933 -1.300 RESID 81 (L): HA 3.867 3.867 3.970 -0.103 RESID 81 (L): C 178.542 178.542 178.421 0.121 RESID 81 (L): CA 58.771 58.771 57.876 0.895 RESID 81 (L): CB 42.649 42.649 41.104 1.545 RESID 81 (L): H 9.973 9.973 8.631 1.342 RESID 82 (G): N 105.564 105.564 106.140 -0.576 RESID 82 (G): C 176.907 176.907 175.756 1.151 RESID 82 (G): CA 48.063 48.063 47.200 0.863 RESID 82 (G): H 7.559 7.559 8.470 -0.911 RESID 83 (E): N 121.706 121.706 122.396 -0.690 RESID 83 (E): HA 3.982 3.982 4.098 -0.116 RESID 83 (E): C 179.215 179.215 178.293 0.922 RESID 83 (E): CA 59.161 59.161 58.718 0.443 RESID 83 (E): CB 29.493 29.493 29.468 0.025 RESID 83 (E): H 7.536 7.536 8.046 -0.510 RESID 84 (L): N 118.455 118.455 120.342 -1.887 RESID 84 (L): HA 4.024 4.024 4.014 0.010 RESID 84 (L): C 178.842 178.842 178.090 0.752 RESID 84 (L): CA 57.475 57.475 57.494 -0.019 RESID 84 (L): CB 42.487 42.487 42.004 0.483 RESID 84 (L): H 7.701 7.701 8.053 -0.352 RESID 85 (L): N 115.271 115.271 117.058 -1.787 RESID 85 (L): HA 3.776 3.776 4.079 -0.303 RESID 85 (L): C 177.773 177.773 178.120 -0.347 RESID 85 (L): CA 56.375 56.375 55.835 0.540 RESID 85 (L): CB 43.893 43.893 42.691 1.202 RESID 85 (L): H 8.117 8.117 7.878 0.239 RESID 86 (G): N 107.216 107.216 106.303 0.913 RESID 86 (G): C 174.090 174.090 173.760 0.330 RESID 86 (G): CA 46.315 46.315 45.354 0.961 RESID 86 (G): H 7.983 7.983 7.918 0.065 RESID 87 (R): N 113.296 113.296 118.063 -4.767 RESID 87 (R): HA 4.654 4.654 4.730 -0.076 RESID 87 (R): C 174.720 174.720 175.050 -0.330 RESID 87 (R): CA 54.279 54.279 55.089 -0.810 RESID 87 (R): CB 34.395 34.395 33.202 1.193 RESID 87 (R): H 7.411 7.411 7.408 0.003 RESID 88 (Q): N 115.575 115.575 122.219 -6.644 RESID 88 (Q): HA 4.053 4.053 4.493 -0.440 RESID 88 (Q): C 175.946 175.946 175.126 0.820 RESID 88 (Q): CA 57.412 57.412 57.162 0.250 RESID 88 (Q): CB 29.790 29.790 29.657 0.134 RESID 88 (Q): H 8.653 8.653 8.791 -0.138 RESID 89 (S): N 110.451 110.451 112.722 -2.271 RESID 89 (S): HA 5.428 5.428 5.429 -0.001 RESID 89 (S): C 173.062 173.062 172.977 0.085 RESID 89 (S): CA 57.011 57.011 56.647 0.364 RESID 89 (S): CB 66.560 66.560 66.101 0.459 RESID 89 (S): H 7.625 7.625 7.689 -0.064 RESID 90 (F): N 115.159 115.159 116.946 -1.787 RESID 90 (F): HA 4.685 4.685 4.919 -0.234 RESID 90 (F): C 170.337 170.337 172.449 -2.112 RESID 90 (F): CA 57.198 57.198 57.497 -0.299 RESID 90 (F): CB 40.412 40.412 40.414 -0.002 RESID 90 (F): H 8.549 8.549 8.108 0.441 RESID 91 (S): N 113.637 113.637 114.494 -0.857 RESID 91 (S): HA 5.350 5.350 5.344 0.006 RESID 91 (S): C 178.100 178.100 176.333 1.767 RESID 91 (S): CA 54.748 54.748 54.591 0.157 RESID 91 (S): CB 65.325 65.325 65.898 -0.574 RESID 91 (S): H 9.010 9.010 8.200 0.810 RESID 92 (V): N 120.560 120.560 122.322 -1.762 RESID 92 (V): HA 3.908 3.908 3.978 -0.070 RESID 92 (V): C 175.704 175.704 175.915 -0.211 RESID 92 (V): CA 64.000 64.000 64.814 -0.814 RESID 92 (V): CB 30.800 30.800 31.908 -1.108 RESID 92 (V): H 8.948 8.948 8.685 0.263 RESID 93 (K): N 116.481 116.481 118.082 -1.601 RESID 93 (K): HA 3.947 3.947 4.378 -0.431 RESID 93 (K): C 177.088 177.088 176.278 0.810 RESID 93 (K): CA 57.699 57.699 56.798 0.901 RESID 93 (K): CB 32.258 32.258 32.633 -0.374 RESID 93 (K): H 8.086 8.086 7.709 0.377 RESID 94 (D): N 114.885 114.885 119.025 -4.140 RESID 94 (D): HA 4.942 4.942 5.050 -0.108 RESID 94 (D): C 173.021 173.021 174.955 -1.934 RESID 94 (D): CA 51.589 51.589 51.715 -0.126 RESID 94 (D): CB 41.445 41.445 41.755 -0.310 RESID 94 (D): H 7.399 7.399 7.779 -0.380 RESID 95 (P): HA 4.418 4.418 4.919 -0.501 RESID 95 (P): CA 63.647 63.647 63.349 0.298 RESID 95 (P): CB 32.760 32.760 32.789 -0.029 RESID 96 (S): N 118.790 118.790 117.533 1.257 RESID 96 (S): HA 4.219 4.219 4.113 0.106 RESID 96 (S): C 173.615 173.615 174.073 -0.458 RESID 96 (S): CA 64.525 64.525 63.877 0.648 RESID 96 (S): CB 61.994 61.994 61.028 0.966 RESID 96 (S): H 8.052 8.052 8.769 -0.717 RESID 97 (P): HA 4.347 4.347 4.418 -0.071 RESID 97 (P): CA 66.016 66.016 64.979 1.037 RESID 97 (P): CB 31.612 31.612 31.488 0.124 RESID 98 (L): N 117.938 117.938 121.475 -3.537 RESID 98 (L): HA 3.596 3.596 3.773 -0.177 RESID 98 (L): C 178.196 178.196 178.127 0.069 RESID 98 (L): CA 57.284 57.284 58.322 -1.038 RESID 98 (L): CB 41.409 41.409 41.776 -0.367 RESID 98 (L): H 7.076 7.076 8.020 -0.944 RESID 99 (Y): N 117.957 117.957 117.505 0.452 RESID 99 (Y): HA 4.150 4.150 3.997 0.153 RESID 99 (Y): C 178.767 178.767 178.166 0.601 RESID 99 (Y): CA 61.223 61.223 62.105 -0.882 RESID 99 (Y): CB 37.038 37.038 37.695 -0.657 RESID 99 (Y): H 7.547 7.547 7.897 -0.350 RESID 100 (D): N 119.536 119.536 120.288 -0.752 RESID 100 (D): HA 4.326 4.326 4.306 0.020 RESID 100 (D): C 177.737 177.737 178.126 -0.389 RESID 100 (D): CA 57.875 57.875 57.549 0.326 RESID 100 (D): CB 41.141 41.141 40.828 0.313 RESID 100 (D): H 8.292 8.292 8.397 -0.105 RESID 101 (M): N 118.757 118.757 117.709 1.048 RESID 101 (M): HA 3.964 3.964 4.243 -0.279 RESID 101 (M): C 180.006 180.006 177.710 2.296 RESID 101 (M): CA 59.710 59.710 57.874 1.836 RESID 101 (M): CB 31.642 31.642 32.072 -0.430 RESID 101 (M): H 7.226 7.226 7.854 -0.628 RESID 102 (L): N 121.624 121.624 119.916 1.708 RESID 102 (L): HA 3.696 3.696 3.968 -0.272 RESID 102 (L): C 178.566 178.566 179.028 -0.462 RESID 102 (L): CA 58.927 58.927 57.439 1.488 RESID 102 (L): CB 41.485 41.485 41.362 0.123 RESID 102 (L): H 8.472 8.472 7.901 0.571 RESID 103 (R): N 117.111 117.111 118.627 -1.516 RESID 103 (R): HA 3.970 3.970 4.111 -0.141 RESID 103 (R): C 178.818 178.818 177.556 1.262 RESID 103 (R): CA 59.503 59.503 58.863 0.640 RESID 103 (R): CB 30.295 30.295 30.223 0.072 RESID 103 (R): H 7.932 7.932 8.411 -0.479 RESID 104 (K): N 114.172 114.172 115.595 -1.423 RESID 104 (K): HA 4.222 4.222 4.375 -0.153 RESID 104 (K): C 177.556 177.556 177.470 0.086 RESID 104 (K): CA 57.960 57.960 56.672 1.288 RESID 104 (K): CB 34.227 34.227 32.082 2.145 RESID 104 (K): H 7.157 7.157 7.601 -0.444 RESID 105 (N): N 114.145 114.145 118.011 -3.866 RESID 105 (N): HA 4.731 4.731 4.725 0.006 RESID 105 (N): C 172.822 172.822 175.366 -2.544 RESID 105 (N): CA 54.843 54.843 55.121 -0.279 RESID 105 (N): CB 42.645 42.645 40.476 2.169 RESID 105 (N): H 7.665 7.665 7.842 -0.177 RESID 106 (L): N 118.600 118.600 116.378 2.222 RESID 106 (L): HA 4.671 4.671 4.850 -0.179 RESID 106 (L): C 175.658 175.658 174.683 0.975 RESID 106 (L): CA 54.158 54.158 54.465 -0.307 RESID 106 (L): CB 43.565 43.565 44.686 -1.121 RESID 106 (L): H 7.439 7.439 8.148 -0.709 RESID 107 (V): N 122.739 122.739 120.819 1.920 RESID 107 (V): HA 4.208 4.208 4.410 -0.202 RESID 107 (V): C 176.054 176.054 176.086 -0.032 RESID 107 (V): CA 62.216 62.216 61.360 0.856 RESID 107 (V): CB 33.580 33.580 33.127 0.454 RESID 107 (V): H 8.182 8.182 8.217 -0.035 RESID 108 (T): N 120.854 120.854 118.816 2.038 RESID 108 (T): HA 4.336 4.336 4.486 -0.150 RESID 108 (T): C 174.216 174.216 175.217 -1.001 RESID 108 (T): CA 62.726 62.726 60.607 2.119 RESID 108 (T): CB 70.080 70.080 70.053 0.027 RESID 108 (T): H 8.524 8.524 8.361 0.163 RESID 109 (L): N 125.529 125.529 121.081 4.448 RESID 109 (L): HA 4.352 4.352 4.216 0.136 RESID 109 (L): C 176.523 176.523 177.022 -0.499 RESID 109 (L): CA 55.047 55.047 55.334 -0.287 RESID 109 (L): CB 42.590 42.590 41.227 1.363 RESID 109 (L): H 8.313 8.313 8.264 0.049 RESID 110 (A): N 125.099 125.099 121.683 3.416 RESID 110 (A): HA 4.366 4.366 4.348 0.018 RESID 110 (A): C 176.847 176.847 176.990 -0.143 RESID 110 (A): CA 52.628 52.628 52.920 -0.292 RESID 110 (A): CB 19.706 19.706 19.456 0.250 RESID 110 (A): H 8.257 8.257 7.632 0.625 N HA C CA CB H RESID 25 (N): -1.354 -0.122 0.775 0.852 0.660 -0.224 RESID 26 (Q): 0.479 0.058 0.474 1.530 0.111 0.576 RESID 27 (V): -1.964 0.413 -0.737 -0.528 1.790 1.090 RESID 28 (R): -1.617 0.220 0.013 -0.093 1.583 0.525 RESID 29 (P): ----- 0.504 ----- -0.388 -0.576 ----- RESID 30 (K): 1.682 -0.124 -0.670 2.590 0.097 -0.323 RESID 31 (L): -3.466 -0.099 -1.924 -0.096 0.865 -0.346 RESID 32 (P): ----- -0.099 ----- 0.969 0.267 ----- RESID 33 (L): -5.780 -0.157 -0.704 -0.838 -0.300 -0.940 RESID 34 (L): 1.091 -0.457 -0.824 0.508 0.442 -0.048 RESID 35 (K): -4.447 -0.202 1.492 0.798 0.651 -0.286 RESID 36 (I): -0.006 -0.208 -1.347 0.990 1.042 -0.805 RESID 37 (L): -3.192 -0.375 0.672 0.127 -1.778 0.066 RESID 38 (H): 0.657 0.485 2.008 -1.116 1.179 0.361 RESID 39 (A): 1.917 0.015 0.222 0.538 -0.368 -0.334 RESID 40 (A): -1.324 0.030 -1.729 -0.351 0.790 -0.028 RESID 41 (G): -3.691 ----- 0.676 0.170 ----- -0.059 RESID 42 (A): 1.689 0.229 -1.257 1.921 -0.051 -0.086 RESID 43 (Q): -3.766 -0.207 0.192 0.285 3.253 -0.045 RESID 44 (G): 1.694 ----- 1.276 -0.758 ----- 0.720 RESID 45 (E): -4.320 0.227 -0.326 1.014 1.589 0.027 RESID 46 (M): -2.264 0.539 0.119 0.220 2.004 -0.207 RESID 47 (F): -0.452 -0.139 0.361 1.954 5.565 -0.352 RESID 48 (T): -1.043 0.437 0.427 0.608 0.084 0.243 RESID 49 (V): -0.103 -0.142 -0.180 0.841 -0.187 0.168 RESID 50 (K): -1.292 0.073 1.464 0.695 0.689 -0.281 RESID 51 (E): 0.800 0.159 -0.114 0.729 1.557 0.056 RESID 52 (V): 0.962 -0.271 -0.298 2.068 0.349 -0.130 RESID 53 (M): -3.019 0.180 1.102 -0.795 0.956 0.096 RESID 54 (H): -1.740 0.029 1.869 -0.514 0.996 0.394 RESID 55 (Y): -0.446 -0.382 -0.140 3.388 1.881 1.230 RESID 56 (L): 0.163 -0.148 -0.914 0.358 1.916 0.976 RESID 57 (G): -1.691 ----- -0.210 0.071 ----- -0.546 RESID 58 (Q): -2.901 -0.176 -0.328 0.182 0.505 -0.252 RESID 59 (Y): -1.313 -0.405 -1.234 0.273 -0.139 0.199 RESID 60 (I): -2.872 -0.309 -0.206 -0.101 0.444 -1.031 RESID 61 (M): -3.859 0.195 2.388 -0.671 -1.132 -0.373 RESID 62 (V): 1.733 0.041 1.405 1.079 -0.290 0.790 RESID 63 (K): -1.129 -0.103 -0.903 0.483 -0.674 -0.335 RESID 64 (Q): 0.388 -0.135 0.533 0.616 0.743 -0.317 RESID 65 (L): -1.480 0.225 -0.868 0.564 0.541 0.610 RESID 66 (Y): -2.119 0.501 -1.769 -0.424 0.731 0.131 RESID 67 (D): 1.151 -0.292 -0.631 -0.421 0.006 0.050 RESID 68 (Q): -0.142 -0.221 -0.356 0.452 0.620 -0.251 RESID 69 (Q): -0.269 0.040 0.103 -0.018 0.146 -0.102 RESID 70 (E): 3.177 0.043 0.247 -0.246 -0.268 0.433 RESID 71 (Q): -2.707 0.806 -1.522 1.401 -0.413 -0.491 RESID 72 (H): 0.024 -0.283 -1.315 0.490 1.573 0.029 RESID 73 (M): -1.199 -0.004 -0.146 -1.001 -0.775 0.462 RESID 74 (V): -1.618 -0.078 1.142 0.788 0.249 -0.131 RESID 75 (Y): 0.189 -0.426 -0.428 0.680 0.813 -0.492 RESID 76 (C): -4.045 0.156 -1.013 -2.632 1.342 -0.316 RESID 77 (G): 2.197 ----- -0.149 0.551 ----- 0.622 RESID 78 (G): -0.034 ----- -1.582 0.938 ----- 0.278 RESID 79 (D): -0.877 0.096 0.204 -0.521 4.658 -0.063 RESID 80 (L): 4.300 -0.183 0.305 1.211 0.034 -0.412 RESID 81 (L): -1.300 -0.103 0.121 0.895 1.545 1.342 RESID 82 (G): -0.576 ----- 1.151 0.863 ----- -0.911 RESID 83 (E): -0.690 -0.116 0.922 0.443 0.025 -0.510 RESID 84 (L): -1.887 0.010 0.752 -0.019 0.483 -0.352 RESID 85 (L): -1.787 -0.303 -0.347 0.540 1.202 0.239 RESID 86 (G): 0.913 ----- 0.330 0.961 ----- 0.065 RESID 87 (R): -4.767 -0.076 -0.330 -0.810 1.193 0.003 RESID 88 (Q): -6.644 -0.440 0.820 0.250 0.134 -0.138 RESID 89 (S): -2.271 -0.001 0.085 0.364 0.459 -0.064 RESID 90 (F): -1.787 -0.234 -2.112 -0.299 -0.002 0.441 RESID 91 (S): -0.857 0.006 1.767 0.157 -0.574 0.810 RESID 92 (V): -1.762 -0.070 -0.211 -0.814 -1.108 0.263 RESID 93 (K): -1.601 -0.431 0.810 0.901 -0.374 0.377 RESID 94 (D): -4.140 -0.108 -1.934 -0.126 -0.310 -0.380 RESID 95 (P): ----- -0.501 ----- 0.298 -0.029 ----- RESID 96 (S): 1.257 0.106 -0.458 0.648 0.966 -0.717 RESID 97 (P): ----- -0.071 ----- 1.037 0.124 ----- RESID 98 (L): -3.537 -0.177 0.069 -1.038 -0.367 -0.944 RESID 99 (Y): 0.452 0.153 0.601 -0.882 -0.657 -0.350 RESID 100 (D): -0.752 0.020 -0.389 0.326 0.313 -0.105 RESID 101 (M): 1.048 -0.279 2.296 1.836 -0.430 -0.628 RESID 102 (L): 1.708 -0.272 -0.462 1.488 0.123 0.571 RESID 103 (R): -1.516 -0.141 1.262 0.640 0.072 -0.479 RESID 104 (K): -1.423 -0.153 0.086 1.288 2.145 -0.444 RESID 105 (N): -3.866 0.006 -2.544 -0.279 2.169 -0.177 RESID 106 (L): 2.222 -0.179 0.975 -0.307 -1.121 -0.709 RESID 107 (V): 1.920 -0.202 -0.032 0.856 0.454 -0.035 RESID 108 (T): 2.038 -0.150 -1.001 2.119 0.027 0.163 RESID 109 (L): 4.448 0.136 -0.499 -0.287 1.363 0.049 RESID 110 (A): 3.416 0.018 -0.143 -0.292 0.250 0.625 DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 83 Average Difference: 0.858 +/- 2.233 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 94 Average Difference: 0.031 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 83 Average Difference: 0.025 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 87 Average Difference: -0.373 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 80 Average Difference: -0.547 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 83 Average Difference: 0.021 +/- 0.493 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 121.066 -0.398 RESID 24 (I): HA 4.147 4.147 4.056 0.091 RESID 24 (I): C 175.650 175.650 176.149 -0.499 RESID 24 (I): CA 61.342 61.342 61.395 -0.053 RESID 24 (I): CB 39.067 39.067 38.377 0.690 RESID 24 (I): H 8.119 8.119 8.495 -0.376 RESID 25 (N): N 122.032 122.032 116.555 5.477 RESID 25 (N): HA 4.704 4.704 4.418 0.286 RESID 25 (N): C 174.775 174.775 173.942 0.833 RESID 25 (N): CA 53.730 53.730 53.743 -0.013 RESID 25 (N): CB 39.406 39.406 38.107 1.299 RESID 25 (N): H 8.446 8.446 8.561 -0.115 RESID 26 (Q): N 118.655 118.655 117.575 1.080 RESID 26 (Q): HA 4.587 4.587 4.795 -0.208 RESID 26 (Q): C 175.291 175.291 174.223 1.068 RESID 26 (Q): CA 55.702 55.702 54.730 0.972 RESID 26 (Q): CB 32.258 32.258 32.101 0.157 RESID 26 (Q): H 8.215 8.215 7.704 0.511 RESID 27 (V): N 113.749 113.749 120.659 -6.910 RESID 27 (V): HA 4.867 4.867 4.367 0.500 RESID 27 (V): C 173.900 173.900 174.856 -0.956 RESID 27 (V): CA 59.116 59.116 60.671 -1.555 RESID 27 (V): CB 36.104 36.104 34.019 2.085 RESID 27 (V): H 9.417 9.417 8.550 0.867 RESID 28 (R): N 121.515 121.515 123.626 -2.111 RESID 28 (R): HA 5.457 5.457 5.103 0.354 RESID 28 (R): C 175.090 175.090 174.647 0.443 RESID 28 (R): CA 52.571 52.571 53.906 -1.335 RESID 28 (R): CB 33.674 33.674 29.854 3.820 RESID 28 (R): H 8.901 8.901 8.442 0.459 RESID 29 (P): HA 4.995 4.995 4.463 0.532 RESID 29 (P): CA 62.052 62.052 62.221 -0.169 RESID 29 (P): CB 32.261 32.261 32.865 -0.604 RESID 30 (K): N 121.291 121.291 118.983 2.308 RESID 30 (K): HA 4.201 4.201 4.260 -0.059 RESID 30 (K): C 177.557 177.557 178.625 -1.068 RESID 30 (K): CA 57.722 57.722 55.866 1.856 RESID 30 (K): CB 33.995 33.995 33.590 0.405 RESID 30 (K): H 8.476 8.476 8.515 -0.039 RESID 31 (L): N 121.578 121.578 124.795 -3.217 RESID 31 (L): HA 4.055 4.055 4.230 -0.175 RESID 31 (L): C 174.261 174.261 175.731 -1.470 RESID 31 (L): CA 60.196 60.196 59.608 0.589 RESID 31 (L): CB 39.850 39.850 39.873 -0.023 RESID 31 (L): H 8.584 8.584 8.947 -0.363 RESID 32 (P): HA 4.133 4.133 4.243 -0.110 RESID 32 (P): CA 66.578 66.578 65.610 0.968 RESID 32 (P): CB 31.477 31.477 31.001 0.476 RESID 33 (L): N 113.190 113.190 119.500 -6.310 RESID 33 (L): HA 3.975 3.975 4.194 -0.220 RESID 33 (L): C 177.726 177.726 178.488 -0.762 RESID 33 (L): CA 56.140 56.140 56.930 -0.790 RESID 33 (L): CB 41.847 41.847 41.259 0.588 RESID 33 (L): H 6.605 6.605 7.545 -0.940 RESID 34 (L): N 121.683 121.683 120.540 1.143 RESID 34 (L): HA 3.382 3.382 3.835 -0.453 RESID 34 (L): C 177.321 177.321 178.225 -0.904 RESID 34 (L): CA 58.237 58.237 57.644 0.593 RESID 34 (L): CB 41.911 41.911 41.327 0.584 RESID 34 (L): H 8.399 8.399 8.576 -0.177 RESID 35 (K): N 114.524 114.524 119.081 -4.557 RESID 35 (K): HA 3.793 3.793 4.016 -0.223 RESID 35 (K): C 180.207 180.207 178.757 1.450 RESID 35 (K): CA 60.071 60.071 59.303 0.768 RESID 35 (K): CB 32.469 32.469 31.802 0.667 RESID 35 (K): H 7.940 7.940 8.042 -0.102 RESID 36 (I): N 119.857 119.857 119.804 0.053 RESID 36 (I): HA 3.304 3.304 3.751 -0.447 RESID 36 (I): C 176.418 176.418 178.240 -1.822 RESID 36 (I): CA 64.480 64.480 63.722 0.758 RESID 36 (I): CB 37.604 37.604 36.698 0.906 RESID 36 (I): H 6.742 6.742 7.623 -0.881 RESID 37 (L): N 116.695 116.695 119.965 -3.270 RESID 37 (L): HA 3.522 3.522 3.901 -0.379 RESID 37 (L): C 180.263 180.263 179.640 0.623 RESID 37 (L): CA 58.280 58.280 58.338 -0.058 RESID 37 (L): CB 39.138 39.138 40.932 -1.794 RESID 37 (L): H 7.595 7.595 7.596 -0.001 RESID 38 (H): N 117.829 117.829 117.673 0.156 RESID 38 (H): HA 4.682 4.682 4.224 0.458 RESID 38 (H): C 180.133 180.133 178.014 2.119 RESID 38 (H): CA 57.291 57.291 58.457 -1.166 RESID 38 (H): CB 31.411 31.411 30.104 1.307 RESID 38 (H): H 8.955 8.955 8.612 0.343 RESID 39 (A): N 124.006 124.006 122.129 1.877 RESID 39 (A): HA 4.246 4.246 4.199 0.047 RESID 39 (A): C 178.835 178.835 178.609 0.226 RESID 39 (A): CA 55.085 55.085 54.605 0.480 RESID 39 (A): CB 18.111 18.111 18.427 -0.316 RESID 39 (A): H 7.945 7.945 8.301 -0.356 RESID 40 (A): N 118.201 118.201 119.128 -0.927 RESID 40 (A): HA 4.421 4.421 4.363 0.058 RESID 40 (A): C 176.261 176.261 178.105 -1.844 RESID 40 (A): CA 52.136 52.136 52.531 -0.395 RESID 40 (A): CB 21.112 21.112 20.264 0.848 RESID 40 (A): H 7.665 7.665 7.736 -0.071 RESID 41 (G): N 103.920 103.920 107.768 -3.848 RESID 41 (G): C 174.412 174.412 174.237 0.175 RESID 41 (G): CA 44.967 44.967 44.770 0.196 RESID 41 (G): H 7.683 7.683 7.743 -0.060 RESID 42 (A): N 123.582 123.582 122.087 1.495 RESID 42 (A): HA 3.635 3.635 3.589 0.046 RESID 42 (A): C 175.772 175.772 177.249 -1.477 RESID 42 (A): CA 52.680 52.680 51.687 0.993 RESID 42 (A): CB 19.356 19.356 19.042 0.314 RESID 42 (A): H 7.578 7.578 7.691 -0.113 RESID 43 (Q): N 116.996 116.996 122.300 -5.304 RESID 43 (Q): HA 4.349 4.349 4.437 -0.088 RESID 43 (Q): C 175.528 175.528 175.794 -0.266 RESID 43 (Q): CA 54.651 54.651 55.798 -1.147 RESID 43 (Q): CB 32.414 32.414 29.146 3.268 RESID 43 (Q): H 8.481 8.481 8.581 -0.100 RESID 44 (G): N 108.128 108.128 108.598 -0.470 RESID 44 (G): C 173.892 173.892 172.294 1.598 RESID 44 (G): CA 44.698 44.698 45.608 -0.909 RESID 44 (G): H 8.510 8.510 7.801 0.709 RESID 45 (E): N 114.113 114.113 117.897 -3.784 RESID 45 (E): HA 4.608 4.608 4.365 0.243 RESID 45 (E): C 174.007 174.007 174.156 -0.149 RESID 45 (E): CA 56.829 56.829 56.253 0.576 RESID 45 (E): CB 33.051 33.051 31.537 1.514 RESID 45 (E): H 8.245 8.245 8.293 -0.048 RESID 46 (M): N 115.322 115.322 118.011 -2.689 RESID 46 (M): HA 5.051 5.051 4.456 0.595 RESID 46 (M): C 174.637 174.637 173.836 0.801 RESID 46 (M): CA 54.264 54.264 54.663 -0.399 RESID 46 (M): CB 35.854 35.854 35.245 0.610 RESID 46 (M): H 6.872 6.872 6.782 0.090 RESID 47 (F): N 119.008 119.008 118.623 0.385 RESID 47 (F): HA 5.094 5.094 5.117 -0.023 RESID 47 (F): C 175.742 175.742 174.708 1.034 RESID 47 (F): CA 57.338 57.338 55.701 1.637 RESID 47 (F): CB 46.912 46.912 40.947 5.965 RESID 47 (F): H 8.623 8.623 9.126 -0.503 RESID 48 (T): N 110.544 110.544 112.184 -1.640 RESID 48 (T): HA 4.990 4.990 4.578 0.412 RESID 48 (T): C 176.666 176.666 176.195 0.471 RESID 48 (T): CA 61.095 61.095 60.827 0.268 RESID 48 (T): CB 71.136 71.136 70.446 0.690 RESID 48 (T): H 9.108 9.108 9.407 -0.299 RESID 49 (V): N 121.588 121.588 122.722 -1.134 RESID 49 (V): HA 3.381 3.381 3.634 -0.253 RESID 49 (V): C 177.726 177.726 176.993 0.733 RESID 49 (V): CA 68.241 68.241 67.216 1.025 RESID 49 (V): CB 31.555 31.555 31.983 -0.428 RESID 49 (V): H 9.044 9.044 8.261 0.783 RESID 50 (K): N 118.341 118.341 117.666 0.675 RESID 50 (K): HA 3.959 3.959 4.060 -0.101 RESID 50 (K): C 180.060 180.060 178.457 1.603 RESID 50 (K): CA 60.356 60.356 59.188 1.168 RESID 50 (K): CB 32.839 32.839 31.624 1.215 RESID 50 (K): H 8.132 8.132 8.577 -0.445 RESID 51 (E): N 119.521 119.521 120.265 -0.744 RESID 51 (E): HA 4.046 4.046 3.885 0.161 RESID 51 (E): C 178.583 178.583 178.626 -0.043 RESID 51 (E): CA 59.903 59.903 59.406 0.497 RESID 51 (E): CB 31.456 31.456 29.939 1.517 RESID 51 (E): H 7.877 7.877 7.454 0.423 RESID 52 (V): N 119.044 119.044 117.642 1.402 RESID 52 (V): HA 3.250 3.250 3.456 -0.206 RESID 52 (V): C 177.546 177.546 177.844 -0.298 RESID 52 (V): CA 67.901 67.901 65.760 2.141 RESID 52 (V): CB 31.377 31.377 31.522 -0.145 RESID 52 (V): H 8.245 8.245 8.353 -0.108 RESID 53 (M): N 114.669 114.669 116.097 -1.428 RESID 53 (M): HA 4.198 4.198 4.007 0.191 RESID 53 (M): C 178.699 178.699 177.274 1.425 RESID 53 (M): CA 57.748 57.748 57.409 0.339 RESID 53 (M): CB 32.680 32.680 31.483 1.197 RESID 53 (M): H 8.188 8.188 7.935 0.253 RESID 54 (H): N 118.909 118.909 119.349 -0.440 RESID 54 (H): HA 4.117 4.117 4.162 -0.045 RESID 54 (H): C 178.675 178.675 176.846 1.829 RESID 54 (H): CA 60.272 60.272 60.226 0.046 RESID 54 (H): CB 30.597 30.597 29.617 0.980 RESID 54 (H): H 8.091 8.091 7.482 0.609 RESID 55 (Y): N 116.769 116.769 116.528 0.241 RESID 55 (Y): HA 3.852 3.852 4.228 -0.376 RESID 55 (Y): C 177.794 177.794 177.644 0.150 RESID 55 (Y): CA 63.717 63.717 60.537 3.180 RESID 55 (Y): CB 39.129 39.129 37.152 1.977 RESID 55 (Y): H 8.468 8.468 7.256 1.212 RESID 56 (L): N 120.819 120.819 120.093 0.726 RESID 56 (L): HA 3.809 3.809 3.956 -0.147 RESID 56 (L): C 178.484 178.484 179.161 -0.677 RESID 56 (L): CA 58.622 58.622 58.279 0.343 RESID 56 (L): CB 42.581 42.581 40.944 1.637 RESID 56 (L): H 8.455 8.455 7.614 0.841 RESID 57 (G): N 104.896 104.896 106.450 -1.554 RESID 57 (G): C 175.647 175.647 175.714 -0.067 RESID 57 (G): CA 47.239 47.239 47.143 0.096 RESID 57 (G): H 7.691 7.691 7.664 0.027 RESID 58 (Q): N 119.080 119.080 121.941 -2.861 RESID 58 (Q): HA 3.812 3.812 3.991 -0.179 RESID 58 (Q): C 177.429 177.429 177.749 -0.320 RESID 58 (Q): CA 58.678 58.678 58.470 0.208 RESID 58 (Q): CB 28.875 28.875 28.365 0.510 RESID 58 (Q): H 7.704 7.704 7.657 0.047 RESID 59 (Y): N 120.995 120.995 122.540 -1.545 RESID 59 (Y): HA 3.804 3.804 4.225 -0.421 RESID 59 (Y): C 176.215 176.215 177.429 -1.214 RESID 59 (Y): CA 62.565 62.565 62.115 0.450 RESID 59 (Y): CB 38.619 38.619 38.666 -0.047 RESID 59 (Y): H 8.500 8.500 8.205 0.295 RESID 60 (I): N 116.532 116.532 119.399 -2.867 RESID 60 (I): HA 3.303 3.303 3.719 -0.416 RESID 60 (I): C 177.952 177.952 178.420 -0.468 RESID 60 (I): CA 65.547 65.547 65.953 -0.406 RESID 60 (I): CB 38.431 38.431 37.989 0.442 RESID 60 (I): H 7.585 7.585 8.744 -1.159 RESID 61 (M): N 115.556 115.556 119.638 -4.082 RESID 61 (M): HA 4.547 4.547 4.329 0.218 RESID 61 (M): C 180.579 180.579 178.358 2.221 RESID 61 (M): CA 57.563 57.563 58.425 -0.862 RESID 61 (M): CB 31.473 31.473 31.910 -0.438 RESID 61 (M): H 7.707 7.707 8.157 -0.450 RESID 62 (V): N 120.872 120.872 119.197 1.675 RESID 62 (V): HA 3.828 3.828 3.861 -0.033 RESID 62 (V): C 178.786 178.786 177.543 1.243 RESID 62 (V): CA 66.112 66.112 64.856 1.256 RESID 62 (V): CB 31.991 31.991 32.033 -0.042 RESID 62 (V): H 9.009 9.009 8.353 0.656 RESID 63 (K): N 116.652 116.652 117.732 -1.080 RESID 63 (K): HA 4.057 4.057 4.180 -0.123 RESID 63 (K): C 174.784 174.784 175.910 -1.126 RESID 63 (K): CA 56.083 56.083 55.662 0.421 RESID 63 (K): CB 31.461 31.461 32.275 -0.814 RESID 63 (K): H 7.812 7.812 8.181 -0.369 RESID 64 (Q): N 115.445 115.445 115.115 0.330 RESID 64 (Q): HA 3.606 3.606 4.024 -0.418 RESID 64 (Q): C 175.550 175.550 175.150 0.400 RESID 64 (Q): CA 56.979 56.979 56.462 0.517 RESID 64 (Q): CB 26.248 26.248 25.333 0.915 RESID 64 (Q): H 7.642 7.642 7.973 -0.331 RESID 65 (L): N 115.724 115.724 118.474 -2.750 RESID 65 (L): HA 4.457 4.457 4.514 -0.057 RESID 65 (L): C 175.979 175.979 175.671 0.308 RESID 65 (L): CA 54.654 54.654 54.315 0.340 RESID 65 (L): CB 41.950 41.950 41.845 0.105 RESID 65 (L): H 8.097 8.097 7.734 0.363 RESID 66 (Y): N 112.953 112.953 114.563 -1.610 RESID 66 (Y): HA 5.292 5.292 5.134 0.158 RESID 66 (Y): C 173.941 173.941 174.054 -0.113 RESID 66 (Y): CA 54.629 54.629 54.062 0.567 RESID 66 (Y): CB 39.748 39.748 41.003 -1.255 RESID 66 (Y): H 6.856 6.856 6.999 -0.143 RESID 67 (D): N 122.196 122.196 120.801 1.395 RESID 67 (D): HA 4.438 4.438 4.802 -0.364 RESID 67 (D): C 176.779 176.779 177.425 -0.646 RESID 67 (D): CA 53.980 53.980 53.417 0.563 RESID 67 (D): CB 43.532 43.532 43.725 -0.193 RESID 67 (D): H 8.324 8.324 8.446 -0.122 RESID 68 (Q): N 123.042 123.042 123.242 -0.200 RESID 68 (Q): HA 3.886 3.886 4.170 -0.284 RESID 68 (Q): C 177.122 177.122 177.370 -0.248 RESID 68 (Q): CA 59.031 59.031 58.315 0.716 RESID 68 (Q): CB 29.087 29.087 28.640 0.447 RESID 68 (Q): H 8.563 8.563 8.686 -0.123 RESID 69 (Q): N 115.263 115.263 118.150 -2.887 RESID 69 (Q): HA 4.357 4.357 4.256 0.101 RESID 69 (Q): C 176.272 176.272 176.148 0.124 RESID 69 (Q): CA 57.129 57.129 56.858 0.271 RESID 69 (Q): CB 30.124 30.124 29.564 0.560 RESID 69 (Q): H 8.356 8.356 8.495 -0.139 RESID 70 (E): N 122.549 122.549 118.599 3.950 RESID 70 (E): HA 4.519 4.519 4.471 0.048 RESID 70 (E): C 175.953 175.953 175.938 0.015 RESID 70 (E): CA 54.957 54.957 55.460 -0.503 RESID 70 (E): CB 29.560 29.560 29.706 -0.146 RESID 70 (E): H 8.227 8.227 8.069 0.158 RESID 71 (Q): N 118.815 118.815 122.309 -3.494 RESID 71 (Q): HA 4.552 4.552 4.172 0.380 RESID 71 (Q): C 174.842 174.842 176.595 -1.753 RESID 71 (Q): CA 59.697 59.697 58.500 1.197 RESID 71 (Q): CB 27.930 27.930 28.618 -0.688 RESID 71 (Q): H 8.253 8.253 8.799 -0.546 RESID 72 (H): N 111.141 111.141 111.110 0.031 RESID 72 (H): HA 4.173 4.173 4.462 -0.289 RESID 72 (H): C 173.749 173.749 174.549 -0.800 RESID 72 (H): CA 56.259 56.259 55.139 1.120 RESID 72 (H): CB 31.072 31.072 29.475 1.597 RESID 72 (H): H 7.412 7.412 7.584 -0.172 RESID 73 (M): N 119.350 119.350 121.171 -1.821 RESID 73 (M): HA 4.584 4.584 4.478 0.106 RESID 73 (M): C 174.311 174.311 173.928 0.383 RESID 73 (M): CA 53.186 53.186 54.249 -1.063 RESID 73 (M): CB 31.731 31.731 33.809 -2.078 RESID 73 (M): H 7.766 7.766 7.413 0.353 RESID 74 (V): N 122.542 122.542 125.977 -3.435 RESID 74 (V): HA 3.948 3.948 4.338 -0.390 RESID 74 (V): C 174.756 174.756 174.088 0.668 RESID 74 (V): CA 61.622 61.622 60.955 0.667 RESID 74 (V): CB 32.814 32.814 33.421 -0.607 RESID 74 (V): H 8.456 8.456 8.327 0.129 RESID 75 (Y): N 125.680 125.680 124.768 0.912 RESID 75 (Y): HA 4.759 4.759 5.191 -0.432 RESID 75 (Y): C 174.923 174.923 175.369 -0.446 RESID 75 (Y): CA 57.812 57.812 57.083 0.730 RESID 75 (Y): CB 38.849 38.849 38.434 0.414 RESID 75 (Y): H 8.213 8.213 9.087 -0.874 RESID 76 (C): N 116.702 116.702 120.806 -4.104 RESID 76 (C): HA 4.739 4.739 4.546 0.193 RESID 76 (C): C 174.231 174.231 176.969 -2.738 RESID 76 (C): CA 56.103 56.103 60.123 -4.020 RESID 76 (C): CB 29.697 29.697 27.151 2.546 RESID 76 (C): H 8.307 8.307 8.835 -0.528 RESID 77 (G): N 111.569 111.569 109.640 1.929 RESID 77 (G): C 174.662 174.662 175.389 -0.727 RESID 77 (G): CA 47.149 47.149 46.860 0.289 RESID 77 (G): H 8.484 8.484 8.082 0.402 RESID 78 (G): N 113.022 113.022 106.995 6.027 RESID 78 (G): C 172.811 172.811 174.108 -1.297 RESID 78 (G): CA 45.760 45.760 44.572 1.188 RESID 78 (G): H 8.889 8.889 8.555 0.334 RESID 79 (D): N 119.431 119.431 119.321 0.110 RESID 79 (D): HA 4.888 4.888 4.941 -0.053 RESID 79 (D): C 176.302 176.302 175.724 0.578 RESID 79 (D): CA 53.093 53.093 52.918 0.175 RESID 79 (D): CB 47.264 47.264 44.430 2.834 RESID 79 (D): H 7.789 7.789 7.879 -0.090 RESID 80 (L): N 128.421 128.421 124.228 4.193 RESID 80 (L): HA 4.064 4.064 4.175 -0.111 RESID 80 (L): C 179.059 179.059 178.391 0.668 RESID 80 (L): CA 58.803 58.803 57.744 1.059 RESID 80 (L): CB 42.403 42.403 42.345 0.058 RESID 80 (L): H 8.549 8.549 8.975 -0.426 RESID 81 (L): N 118.633 118.633 119.910 -1.277 RESID 81 (L): HA 3.867 3.867 3.908 -0.041 RESID 81 (L): C 178.542 178.542 178.394 0.148 RESID 81 (L): CA 58.771 58.771 58.151 0.620 RESID 81 (L): CB 42.649 42.649 41.093 1.556 RESID 81 (L): H 9.973 9.973 7.986 1.987 RESID 82 (G): N 105.564 105.564 105.575 -0.011 RESID 82 (G): C 176.907 176.907 175.805 1.102 RESID 82 (G): CA 48.063 48.063 47.052 1.011 RESID 82 (G): H 7.559 7.559 7.623 -0.064 RESID 83 (E): N 121.706 121.706 122.663 -0.957 RESID 83 (E): HA 3.982 3.982 4.052 -0.070 RESID 83 (E): C 179.215 179.215 178.760 0.455 RESID 83 (E): CA 59.161 59.161 58.798 0.363 RESID 83 (E): CB 29.493 29.493 29.434 0.059 RESID 83 (E): H 7.536 7.536 8.093 -0.557 RESID 84 (L): N 118.455 118.455 120.317 -1.862 RESID 84 (L): HA 4.024 4.024 4.043 -0.019 RESID 84 (L): C 178.842 178.842 178.893 -0.051 RESID 84 (L): CA 57.475 57.475 57.250 0.225 RESID 84 (L): CB 42.487 42.487 42.211 0.276 RESID 84 (L): H 7.701 7.701 8.142 -0.441 RESID 85 (L): N 115.271 115.271 117.015 -1.744 RESID 85 (L): HA 3.776 3.776 3.900 -0.124 RESID 85 (L): C 177.773 177.773 177.811 -0.038 RESID 85 (L): CA 56.375 56.375 56.685 -0.310 RESID 85 (L): CB 43.893 43.893 42.454 1.439 RESID 85 (L): H 8.117 8.117 8.295 -0.178 RESID 86 (G): N 107.216 107.216 104.416 2.800 RESID 86 (G): C 174.090 174.090 173.938 0.152 RESID 86 (G): CA 46.315 46.315 45.414 0.901 RESID 86 (G): H 7.983 7.983 8.146 -0.163 RESID 87 (R): N 113.296 113.296 118.318 -5.022 RESID 87 (R): HA 4.654 4.654 4.733 -0.079 RESID 87 (R): C 174.720 174.720 175.271 -0.551 RESID 87 (R): CA 54.279 54.279 53.726 0.553 RESID 87 (R): CB 34.395 34.395 31.706 2.689 RESID 87 (R): H 7.411 7.411 7.594 -0.183 RESID 88 (Q): N 115.575 115.575 121.056 -5.481 RESID 88 (Q): HA 4.053 4.053 4.272 -0.219 RESID 88 (Q): C 175.946 175.946 175.176 0.770 RESID 88 (Q): CA 57.412 57.412 57.500 -0.088 RESID 88 (Q): CB 29.790 29.790 29.142 0.648 RESID 88 (Q): H 8.653 8.653 8.827 -0.174 RESID 89 (S): N 110.451 110.451 113.009 -2.558 RESID 89 (S): HA 5.428 5.428 5.151 0.277 RESID 89 (S): C 173.062 173.062 173.180 -0.118 RESID 89 (S): CA 57.011 57.011 56.850 0.161 RESID 89 (S): CB 66.560 66.560 65.742 0.818 RESID 89 (S): H 7.625 7.625 7.602 0.023 RESID 90 (F): N 115.159 115.159 116.200 -1.041 RESID 90 (F): HA 4.685 4.685 4.931 -0.246 RESID 90 (F): C 170.337 170.337 172.463 -2.126 RESID 90 (F): CA 57.198 57.198 56.866 0.332 RESID 90 (F): CB 40.412 40.412 40.061 0.351 RESID 90 (F): H 8.549 8.549 7.573 0.976 RESID 91 (S): N 113.637 113.637 114.418 -0.781 RESID 91 (S): HA 5.350 5.350 5.004 0.346 RESID 91 (S): C 178.100 178.100 176.243 1.857 RESID 91 (S): CA 54.748 54.748 54.727 0.021 RESID 91 (S): CB 65.325 65.325 65.662 -0.337 RESID 91 (S): H 9.010 9.010 8.487 0.523 RESID 92 (V): N 120.560 120.560 126.821 -6.261 RESID 92 (V): HA 3.908 3.908 3.789 0.119 RESID 92 (V): C 175.704 175.704 176.766 -1.062 RESID 92 (V): CA 64.000 64.000 65.812 -1.812 RESID 92 (V): CB 30.800 30.800 32.032 -1.232 RESID 92 (V): H 8.948 8.948 9.163 -0.215 RESID 93 (K): N 116.481 116.481 117.960 -1.479 RESID 93 (K): HA 3.947 3.947 4.287 -0.340 RESID 93 (K): C 177.088 177.088 176.020 1.068 RESID 93 (K): CA 57.699 57.699 56.675 1.024 RESID 93 (K): CB 32.258 32.258 33.013 -0.755 RESID 93 (K): H 8.086 8.086 7.725 0.361 RESID 94 (D): N 114.885 114.885 119.477 -4.592 RESID 94 (D): HA 4.942 4.942 5.084 -0.142 RESID 94 (D): C 173.021 173.021 175.221 -2.200 RESID 94 (D): CA 51.589 51.589 51.372 0.217 RESID 94 (D): CB 41.445 41.445 41.784 -0.339 RESID 94 (D): H 7.399 7.399 7.865 -0.466 RESID 95 (P): HA 4.418 4.418 4.651 -0.233 RESID 95 (P): CA 63.647 63.647 63.814 -0.167 RESID 95 (P): CB 32.760 32.760 32.735 0.025 RESID 96 (S): N 118.790 118.790 116.667 2.123 RESID 96 (S): HA 4.219 4.219 4.187 0.032 RESID 96 (S): C 173.615 173.615 174.066 -0.451 RESID 96 (S): CA 64.525 64.525 63.721 0.804 RESID 96 (S): CB 61.994 61.994 61.026 0.968 RESID 96 (S): H 8.052 8.052 8.714 -0.662 RESID 97 (P): HA 4.347 4.347 4.357 -0.010 RESID 97 (P): CA 66.016 66.016 65.268 0.748 RESID 97 (P): CB 31.612 31.612 31.274 0.338 RESID 98 (L): N 117.938 117.938 118.772 -0.834 RESID 98 (L): HA 3.596 3.596 3.862 -0.266 RESID 98 (L): C 178.196 178.196 178.082 0.114 RESID 98 (L): CA 57.284 57.284 58.171 -0.887 RESID 98 (L): CB 41.409 41.409 40.875 0.534 RESID 98 (L): H 7.076 7.076 7.624 -0.548 RESID 99 (Y): N 117.957 117.957 118.570 -0.613 RESID 99 (Y): HA 4.150 4.150 4.062 0.088 RESID 99 (Y): C 178.767 178.767 177.842 0.925 RESID 99 (Y): CA 61.223 61.223 62.890 -1.667 RESID 99 (Y): CB 37.038 37.038 37.864 -0.826 RESID 99 (Y): H 7.547 7.547 7.488 0.059 RESID 100 (D): N 119.536 119.536 119.920 -0.384 RESID 100 (D): HA 4.326 4.326 4.358 -0.032 RESID 100 (D): C 177.737 177.737 178.074 -0.337 RESID 100 (D): CA 57.875 57.875 57.335 0.540 RESID 100 (D): CB 41.141 41.141 40.868 0.272 RESID 100 (D): H 8.292 8.292 8.388 -0.096 RESID 101 (M): N 118.757 118.757 117.328 1.429 RESID 101 (M): HA 3.964 3.964 4.403 -0.439 RESID 101 (M): C 180.006 180.006 177.682 2.324 RESID 101 (M): CA 59.710 59.710 57.562 2.148 RESID 101 (M): CB 31.642 31.642 32.086 -0.444 RESID 101 (M): H 7.226 7.226 7.511 -0.285 RESID 102 (L): N 121.624 121.624 120.504 1.120 RESID 102 (L): HA 3.696 3.696 3.976 -0.280 RESID 102 (L): C 178.566 178.566 179.030 -0.464 RESID 102 (L): CA 58.927 58.927 57.241 1.686 RESID 102 (L): CB 41.485 41.485 41.272 0.213 RESID 102 (L): H 8.472 8.472 8.036 0.436 RESID 103 (R): N 117.111 117.111 118.082 -0.971 RESID 103 (R): HA 3.970 3.970 4.099 -0.129 RESID 103 (R): C 178.818 178.818 177.430 1.388 RESID 103 (R): CA 59.503 59.503 58.934 0.569 RESID 103 (R): CB 30.295 30.295 30.141 0.154 RESID 103 (R): H 7.932 7.932 8.407 -0.475 RESID 104 (K): N 114.172 114.172 115.647 -1.475 RESID 104 (K): HA 4.222 4.222 4.381 -0.159 RESID 104 (K): C 177.556 177.556 177.386 0.170 RESID 104 (K): CA 57.960 57.960 56.650 1.310 RESID 104 (K): CB 34.227 34.227 31.990 2.237 RESID 104 (K): H 7.157 7.157 7.779 -0.622 RESID 105 (N): N 114.145 114.145 118.218 -4.073 RESID 105 (N): HA 4.731 4.731 4.677 0.054 RESID 105 (N): C 172.822 172.822 175.393 -2.571 RESID 105 (N): CA 54.843 54.843 55.290 -0.447 RESID 105 (N): CB 42.645 42.645 40.264 2.381 RESID 105 (N): H 7.665 7.665 7.844 -0.179 RESID 106 (L): N 118.600 118.600 116.046 2.554 RESID 106 (L): HA 4.671 4.671 4.804 -0.133 RESID 106 (L): C 175.658 175.658 175.095 0.563 RESID 106 (L): CA 54.158 54.158 54.227 -0.070 RESID 106 (L): CB 43.565 43.565 45.100 -1.535 RESID 106 (L): H 7.439 7.439 8.079 -0.640 RESID 107 (V): N 122.739 122.739 121.580 1.159 RESID 107 (V): HA 4.208 4.208 4.296 -0.088 RESID 107 (V): C 176.054 176.054 176.043 0.011 RESID 107 (V): CA 62.216 62.216 62.412 -0.196 RESID 107 (V): CB 33.580 33.580 31.398 2.182 RESID 107 (V): H 8.182 8.182 8.366 -0.184 RESID 108 (T): N 120.854 120.854 119.271 1.583 RESID 108 (T): HA 4.336 4.336 4.581 -0.245 RESID 108 (T): C 174.216 174.216 173.929 0.287 RESID 108 (T): CA 62.726 62.726 60.336 2.390 RESID 108 (T): CB 70.080 70.080 71.007 -0.927 RESID 108 (T): H 8.524 8.524 8.158 0.366 RESID 109 (L): N 125.529 125.529 121.207 4.322 RESID 109 (L): HA 4.352 4.352 4.308 0.044 RESID 109 (L): C 176.523 176.523 176.970 -0.447 RESID 109 (L): CA 55.047 55.047 55.491 -0.444 RESID 109 (L): CB 42.590 42.590 41.880 0.710 RESID 109 (L): H 8.313 8.313 8.268 0.045 RESID 110 (A): N 125.099 125.099 122.303 2.796 RESID 110 (A): HA 4.366 4.366 4.376 -0.010 RESID 110 (A): C 176.847 176.847 177.166 -0.319 RESID 110 (A): CA 52.628 52.628 52.826 -0.198 RESID 110 (A): CB 19.706 19.706 19.431 0.275 RESID 110 (A): H 8.257 8.257 7.584 0.673 N HA C CA CB H RESID 25 (N): 5.477 0.286 0.833 -0.013 1.299 -0.115 RESID 26 (Q): 1.080 -0.208 1.068 0.972 0.157 0.511 RESID 27 (V): -6.910 0.500 -0.956 -1.555 2.085 0.867 RESID 28 (R): -2.111 0.354 0.443 -1.335 3.820 0.459 RESID 29 (P): ----- 0.532 ----- -0.169 -0.604 ----- RESID 30 (K): 2.308 -0.059 -1.068 1.856 0.405 -0.039 RESID 31 (L): -3.217 -0.175 -1.470 0.589 -0.023 -0.363 RESID 32 (P): ----- -0.110 ----- 0.968 0.476 ----- RESID 33 (L): -6.310 -0.220 -0.762 -0.790 0.588 -0.940 RESID 34 (L): 1.143 -0.453 -0.904 0.593 0.584 -0.177 RESID 35 (K): -4.557 -0.223 1.450 0.768 0.667 -0.102 RESID 36 (I): 0.053 -0.447 -1.822 0.758 0.906 -0.881 RESID 37 (L): -3.270 -0.379 0.623 -0.058 -1.794 -0.001 RESID 38 (H): 0.156 0.458 2.119 -1.166 1.307 0.343 RESID 39 (A): 1.877 0.047 0.226 0.480 -0.316 -0.356 RESID 40 (A): -0.927 0.058 -1.844 -0.395 0.848 -0.071 RESID 41 (G): -3.848 ----- 0.175 0.196 ----- -0.060 RESID 42 (A): 1.495 0.046 -1.477 0.993 0.314 -0.113 RESID 43 (Q): -5.304 -0.088 -0.266 -1.147 3.268 -0.100 RESID 44 (G): -0.470 ----- 1.598 -0.909 ----- 0.709 RESID 45 (E): -3.784 0.243 -0.149 0.576 1.514 -0.048 RESID 46 (M): -2.689 0.595 0.801 -0.399 0.610 0.090 RESID 47 (F): 0.385 -0.023 1.034 1.637 5.965 -0.503 RESID 48 (T): -1.640 0.412 0.471 0.268 0.690 -0.299 RESID 49 (V): -1.134 -0.253 0.733 1.025 -0.428 0.783 RESID 50 (K): 0.675 -0.101 1.603 1.168 1.215 -0.445 RESID 51 (E): -0.744 0.161 -0.043 0.497 1.517 0.423 RESID 52 (V): 1.402 -0.206 -0.298 2.141 -0.145 -0.108 RESID 53 (M): -1.428 0.191 1.425 0.339 1.197 0.253 RESID 54 (H): -0.440 -0.045 1.829 0.046 0.980 0.609 RESID 55 (Y): 0.241 -0.376 0.150 3.180 1.977 1.212 RESID 56 (L): 0.726 -0.147 -0.677 0.343 1.637 0.841 RESID 57 (G): -1.554 ----- -0.067 0.096 ----- 0.027 RESID 58 (Q): -2.861 -0.179 -0.320 0.208 0.510 0.047 RESID 59 (Y): -1.545 -0.421 -1.214 0.450 -0.047 0.295 RESID 60 (I): -2.867 -0.416 -0.468 -0.406 0.442 -1.159 RESID 61 (M): -4.082 0.218 2.221 -0.862 -0.438 -0.450 RESID 62 (V): 1.675 -0.033 1.243 1.256 -0.042 0.656 RESID 63 (K): -1.080 -0.123 -1.126 0.421 -0.814 -0.369 RESID 64 (Q): 0.330 -0.418 0.400 0.517 0.915 -0.331 RESID 65 (L): -2.750 -0.057 0.308 0.340 0.105 0.363 RESID 66 (Y): -1.610 0.158 -0.113 0.567 -1.255 -0.143 RESID 67 (D): 1.395 -0.364 -0.646 0.563 -0.193 -0.122 RESID 68 (Q): -0.200 -0.284 -0.248 0.716 0.447 -0.123 RESID 69 (Q): -2.887 0.101 0.124 0.271 0.560 -0.139 RESID 70 (E): 3.950 0.048 0.015 -0.503 -0.146 0.158 RESID 71 (Q): -3.494 0.380 -1.753 1.197 -0.688 -0.546 RESID 72 (H): 0.031 -0.289 -0.800 1.120 1.597 -0.172 RESID 73 (M): -1.821 0.106 0.383 -1.063 -2.078 0.353 RESID 74 (V): -3.435 -0.390 0.668 0.667 -0.607 0.129 RESID 75 (Y): 0.912 -0.432 -0.446 0.730 0.414 -0.874 RESID 76 (C): -4.104 0.193 -2.738 -4.020 2.546 -0.528 RESID 77 (G): 1.929 ----- -0.727 0.289 ----- 0.402 RESID 78 (G): 6.027 ----- -1.297 1.188 ----- 0.334 RESID 79 (D): 0.110 -0.053 0.578 0.175 2.834 -0.090 RESID 80 (L): 4.193 -0.111 0.668 1.059 0.058 -0.426 RESID 81 (L): -1.277 -0.041 0.148 0.620 1.556 1.987 RESID 82 (G): -0.011 ----- 1.102 1.011 ----- -0.064 RESID 83 (E): -0.957 -0.070 0.455 0.363 0.059 -0.557 RESID 84 (L): -1.862 -0.019 -0.051 0.225 0.276 -0.441 RESID 85 (L): -1.744 -0.124 -0.038 -0.310 1.439 -0.178 RESID 86 (G): 2.800 ----- 0.152 0.901 ----- -0.163 RESID 87 (R): -5.022 -0.079 -0.551 0.553 2.689 -0.183 RESID 88 (Q): -5.481 -0.219 0.770 -0.088 0.648 -0.174 RESID 89 (S): -2.558 0.277 -0.118 0.161 0.818 0.023 RESID 90 (F): -1.041 -0.246 -2.126 0.332 0.351 0.976 RESID 91 (S): -0.781 0.346 1.857 0.021 -0.337 0.523 RESID 92 (V): -6.261 0.119 -1.062 -1.812 -1.232 -0.215 RESID 93 (K): -1.479 -0.340 1.068 1.024 -0.755 0.361 RESID 94 (D): -4.592 -0.142 -2.200 0.217 -0.339 -0.466 RESID 95 (P): ----- -0.233 ----- -0.167 0.025 ----- RESID 96 (S): 2.123 0.032 -0.451 0.804 0.968 -0.662 RESID 97 (P): ----- -0.010 ----- 0.748 0.338 ----- RESID 98 (L): -0.834 -0.266 0.114 -0.887 0.534 -0.548 RESID 99 (Y): -0.613 0.088 0.925 -1.667 -0.826 0.059 RESID 100 (D): -0.384 -0.032 -0.337 0.540 0.272 -0.096 RESID 101 (M): 1.429 -0.439 2.324 2.148 -0.444 -0.285 RESID 102 (L): 1.120 -0.280 -0.464 1.686 0.213 0.436 RESID 103 (R): -0.971 -0.129 1.388 0.569 0.154 -0.475 RESID 104 (K): -1.475 -0.159 0.170 1.310 2.237 -0.622 RESID 105 (N): -4.073 0.054 -2.571 -0.447 2.381 -0.179 RESID 106 (L): 2.554 -0.133 0.563 -0.070 -1.535 -0.640 RESID 107 (V): 1.159 -0.088 0.011 -0.196 2.182 -0.184 RESID 108 (T): 1.583 -0.245 0.287 2.390 -0.927 0.366 RESID 109 (L): 4.322 0.044 -0.447 -0.444 0.710 0.045 RESID 110 (A): 2.796 -0.010 -0.319 -0.198 0.275 0.673 DATA CS_STAT_INFO N RMS: 2.782 ppm Count: 83 Average Difference: 0.812 +/- 2.676 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 94 Average Difference: 0.038 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 83 Average Difference: 0.005 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 87 Average Difference: -0.296 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 80 Average Difference: -0.591 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 83 Average Difference: 0.017 +/- 0.510 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 121.159 -0.491 RESID 24 (I): HA 4.147 4.147 4.310 -0.163 RESID 24 (I): C 175.650 175.650 175.536 0.114 RESID 24 (I): CA 61.342 61.342 61.084 0.258 RESID 24 (I): CB 39.067 39.067 39.355 -0.288 RESID 24 (I): H 8.119 8.119 8.403 -0.284 RESID 25 (N): N 122.032 122.032 122.456 -0.424 RESID 25 (N): HA 4.704 4.704 4.844 -0.140 RESID 25 (N): C 174.775 174.775 174.424 0.351 RESID 25 (N): CA 53.730 53.730 52.661 1.069 RESID 25 (N): CB 39.406 39.406 38.782 0.624 RESID 25 (N): H 8.446 8.446 8.599 -0.153 RESID 26 (Q): N 118.655 118.655 117.910 0.745 RESID 26 (Q): HA 4.587 4.587 4.616 -0.029 RESID 26 (Q): C 175.291 175.291 174.505 0.786 RESID 26 (Q): CA 55.702 55.702 54.200 1.502 RESID 26 (Q): CB 32.258 32.258 32.272 -0.014 RESID 26 (Q): H 8.215 8.215 7.818 0.397 RESID 27 (V): N 113.749 113.749 120.311 -6.562 RESID 27 (V): HA 4.867 4.867 4.273 0.594 RESID 27 (V): C 173.900 173.900 175.018 -1.118 RESID 27 (V): CA 59.116 59.116 60.432 -1.316 RESID 27 (V): CB 36.104 36.104 33.524 2.580 RESID 27 (V): H 9.417 9.417 8.290 1.127 RESID 28 (R): N 121.515 121.515 126.510 -4.995 RESID 28 (R): HA 5.457 5.457 5.076 0.381 RESID 28 (R): C 175.090 175.090 174.518 0.572 RESID 28 (R): CA 52.571 52.571 53.857 -1.286 RESID 28 (R): CB 33.674 33.674 30.724 2.950 RESID 28 (R): H 8.901 8.901 8.469 0.432 RESID 29 (P): HA 4.995 4.995 4.408 0.587 RESID 29 (P): CA 62.052 62.052 62.677 -0.625 RESID 29 (P): CB 32.261 32.261 32.528 -0.267 RESID 30 (K): N 121.291 121.291 120.123 1.168 RESID 30 (K): HA 4.201 4.201 4.166 0.035 RESID 30 (K): C 177.557 177.557 178.430 -0.873 RESID 30 (K): CA 57.722 57.722 56.121 1.601 RESID 30 (K): CB 33.995 33.995 33.581 0.414 RESID 30 (K): H 8.476 8.476 8.785 -0.309 RESID 31 (L): N 121.578 121.578 122.931 -1.353 RESID 31 (L): HA 4.055 4.055 4.092 -0.037 RESID 31 (L): C 174.261 174.261 176.960 -2.699 RESID 31 (L): CA 60.196 60.196 60.208 -0.012 RESID 31 (L): CB 39.850 39.850 39.349 0.501 RESID 31 (L): H 8.584 8.584 8.853 -0.269 RESID 32 (P): HA 4.133 4.133 4.210 -0.077 RESID 32 (P): CA 66.578 66.578 65.892 0.686 RESID 32 (P): CB 31.477 31.477 31.203 0.275 RESID 33 (L): N 113.190 113.190 119.370 -6.180 RESID 33 (L): HA 3.975 3.975 4.026 -0.051 RESID 33 (L): C 177.726 177.726 178.743 -1.017 RESID 33 (L): CA 56.140 56.140 57.625 -1.485 RESID 33 (L): CB 41.847 41.847 41.907 -0.060 RESID 33 (L): H 6.605 6.605 7.382 -0.777 RESID 34 (L): N 121.683 121.683 120.055 1.628 RESID 34 (L): HA 3.382 3.382 3.874 -0.492 RESID 34 (L): C 177.321 177.321 178.098 -0.777 RESID 34 (L): CA 58.237 58.237 57.707 0.530 RESID 34 (L): CB 41.911 41.911 41.389 0.522 RESID 34 (L): H 8.399 8.399 8.543 -0.144 RESID 35 (K): N 114.524 114.524 119.780 -5.256 RESID 35 (K): HA 3.793 3.793 4.000 -0.207 RESID 35 (K): C 180.207 180.207 178.928 1.279 RESID 35 (K): CA 60.071 60.071 59.545 0.526 RESID 35 (K): CB 32.469 32.469 32.008 0.461 RESID 35 (K): H 7.940 7.940 8.146 -0.206 RESID 36 (I): N 119.857 119.857 120.314 -0.457 RESID 36 (I): HA 3.304 3.304 3.429 -0.125 RESID 36 (I): C 176.418 176.418 177.832 -1.414 RESID 36 (I): CA 64.480 64.480 65.406 -0.926 RESID 36 (I): CB 37.604 37.604 37.613 -0.009 RESID 36 (I): H 6.742 6.742 7.667 -0.925 RESID 37 (L): N 116.695 116.695 119.045 -2.350 RESID 37 (L): HA 3.522 3.522 3.861 -0.339 RESID 37 (L): C 180.263 180.263 179.379 0.884 RESID 37 (L): CA 58.280 58.280 57.851 0.429 RESID 37 (L): CB 39.138 39.138 40.761 -1.623 RESID 37 (L): H 7.595 7.595 7.714 -0.119 RESID 38 (H): N 117.829 117.829 118.171 -0.342 RESID 38 (H): HA 4.682 4.682 4.187 0.495 RESID 38 (H): C 180.133 180.133 177.983 2.150 RESID 38 (H): CA 57.291 57.291 58.572 -1.281 RESID 38 (H): CB 31.411 31.411 30.127 1.284 RESID 38 (H): H 8.955 8.955 8.575 0.380 RESID 39 (A): N 124.006 124.006 121.522 2.484 RESID 39 (A): HA 4.246 4.246 4.238 0.008 RESID 39 (A): C 178.835 178.835 178.429 0.406 RESID 39 (A): CA 55.085 55.085 54.411 0.674 RESID 39 (A): CB 18.111 18.111 18.421 -0.310 RESID 39 (A): H 7.945 7.945 8.362 -0.417 RESID 40 (A): N 118.201 118.201 119.225 -1.024 RESID 40 (A): HA 4.421 4.421 4.371 0.050 RESID 40 (A): C 176.261 176.261 177.567 -1.306 RESID 40 (A): CA 52.136 52.136 52.541 -0.405 RESID 40 (A): CB 21.112 21.112 20.265 0.847 RESID 40 (A): H 7.665 7.665 7.584 0.081 RESID 41 (G): N 103.920 103.920 106.646 -2.726 RESID 41 (G): C 174.412 174.412 173.959 0.453 RESID 41 (G): CA 44.967 44.967 44.575 0.392 RESID 41 (G): H 7.683 7.683 7.658 0.025 RESID 42 (A): N 123.582 123.582 121.468 2.114 RESID 42 (A): HA 3.635 3.635 3.487 0.148 RESID 42 (A): C 175.772 175.772 177.567 -1.795 RESID 42 (A): CA 52.680 52.680 51.718 0.962 RESID 42 (A): CB 19.356 19.356 18.995 0.361 RESID 42 (A): H 7.578 7.578 7.549 0.029 RESID 43 (Q): N 116.996 116.996 122.970 -5.974 RESID 43 (Q): HA 4.349 4.349 4.501 -0.152 RESID 43 (Q): C 175.528 175.528 175.681 -0.153 RESID 43 (Q): CA 54.651 54.651 55.338 -0.687 RESID 43 (Q): CB 32.414 32.414 28.677 3.737 RESID 43 (Q): H 8.481 8.481 8.531 -0.050 RESID 44 (G): N 108.128 108.128 106.998 1.130 RESID 44 (G): C 173.892 173.892 172.453 1.439 RESID 44 (G): CA 44.698 44.698 45.455 -0.757 RESID 44 (G): H 8.510 8.510 7.339 1.171 RESID 45 (E): N 114.113 114.113 119.045 -4.932 RESID 45 (E): HA 4.608 4.608 4.450 0.158 RESID 45 (E): C 174.007 174.007 174.473 -0.466 RESID 45 (E): CA 56.829 56.829 55.853 0.975 RESID 45 (E): CB 33.051 33.051 31.641 1.410 RESID 45 (E): H 8.245 8.245 8.207 0.038 RESID 46 (M): N 115.322 115.322 117.673 -2.351 RESID 46 (M): HA 5.051 5.051 4.409 0.642 RESID 46 (M): C 174.637 174.637 173.938 0.699 RESID 46 (M): CA 54.264 54.264 54.401 -0.137 RESID 46 (M): CB 35.854 35.854 34.887 0.967 RESID 46 (M): H 6.872 6.872 6.852 0.020 RESID 47 (F): N 119.008 119.008 119.489 -0.481 RESID 47 (F): HA 5.094 5.094 5.035 0.059 RESID 47 (F): C 175.742 175.742 173.755 1.987 RESID 47 (F): CA 57.338 57.338 55.913 1.425 RESID 47 (F): CB 46.912 46.912 41.145 5.767 RESID 47 (F): H 8.623 8.623 8.947 -0.324 RESID 48 (T): N 110.544 110.544 111.420 -0.876 RESID 48 (T): HA 4.990 4.990 4.912 0.078 RESID 48 (T): C 176.666 176.666 176.163 0.503 RESID 48 (T): CA 61.095 61.095 60.701 0.394 RESID 48 (T): CB 71.136 71.136 70.553 0.583 RESID 48 (T): H 9.108 9.108 8.538 0.570 RESID 49 (V): N 121.588 121.588 122.816 -1.228 RESID 49 (V): HA 3.381 3.381 3.673 -0.292 RESID 49 (V): C 177.726 177.726 177.084 0.642 RESID 49 (V): CA 68.241 68.241 67.197 1.044 RESID 49 (V): CB 31.555 31.555 31.771 -0.216 RESID 49 (V): H 9.044 9.044 8.470 0.574 RESID 50 (K): N 118.341 118.341 115.648 2.693 RESID 50 (K): HA 3.959 3.959 4.081 -0.122 RESID 50 (K): C 180.060 180.060 177.951 2.109 RESID 50 (K): CA 60.356 60.356 59.003 1.353 RESID 50 (K): CB 32.839 32.839 31.610 1.229 RESID 50 (K): H 8.132 8.132 8.514 -0.382 RESID 51 (E): N 119.521 119.521 120.167 -0.646 RESID 51 (E): HA 4.046 4.046 4.013 0.033 RESID 51 (E): C 178.583 178.583 178.378 0.205 RESID 51 (E): CA 59.903 59.903 58.469 1.434 RESID 51 (E): CB 31.456 31.456 29.952 1.504 RESID 51 (E): H 7.877 7.877 7.526 0.351 RESID 52 (V): N 119.044 119.044 118.278 0.766 RESID 52 (V): HA 3.250 3.250 3.615 -0.365 RESID 52 (V): C 177.546 177.546 178.248 -0.702 RESID 52 (V): CA 67.901 67.901 65.897 2.004 RESID 52 (V): CB 31.377 31.377 30.927 0.450 RESID 52 (V): H 8.245 8.245 8.597 -0.352 RESID 53 (M): N 114.669 114.669 115.856 -1.187 RESID 53 (M): HA 4.198 4.198 4.062 0.136 RESID 53 (M): C 178.699 178.699 177.070 1.629 RESID 53 (M): CA 57.748 57.748 57.397 0.352 RESID 53 (M): CB 32.680 32.680 31.309 1.371 RESID 53 (M): H 8.188 8.188 8.046 0.142 RESID 54 (H): N 118.909 118.909 120.496 -1.587 RESID 54 (H): HA 4.117 4.117 4.151 -0.034 RESID 54 (H): C 178.675 178.675 177.038 1.637 RESID 54 (H): CA 60.272 60.272 60.467 -0.195 RESID 54 (H): CB 30.597 30.597 29.619 0.978 RESID 54 (H): H 8.091 8.091 7.266 0.825 RESID 55 (Y): N 116.769 116.769 117.071 -0.302 RESID 55 (Y): HA 3.852 3.852 4.143 -0.291 RESID 55 (Y): C 177.794 177.794 177.937 -0.143 RESID 55 (Y): CA 63.717 63.717 60.739 2.978 RESID 55 (Y): CB 39.129 39.129 37.094 2.035 RESID 55 (Y): H 8.468 8.468 7.676 0.792 RESID 56 (L): N 120.819 120.819 120.144 0.675 RESID 56 (L): HA 3.809 3.809 3.906 -0.097 RESID 56 (L): C 178.484 178.484 179.101 -0.617 RESID 56 (L): CA 58.622 58.622 57.629 0.993 RESID 56 (L): CB 42.581 42.581 41.110 1.471 RESID 56 (L): H 8.455 8.455 7.270 1.185 RESID 57 (G): N 104.896 104.896 106.765 -1.869 RESID 57 (G): C 175.647 175.647 175.778 -0.131 RESID 57 (G): CA 47.239 47.239 47.195 0.044 RESID 57 (G): H 7.691 7.691 7.778 -0.087 RESID 58 (Q): N 119.080 119.080 121.937 -2.857 RESID 58 (Q): HA 3.812 3.812 3.973 -0.161 RESID 58 (Q): C 177.429 177.429 177.753 -0.324 RESID 58 (Q): CA 58.678 58.678 58.542 0.136 RESID 58 (Q): CB 28.875 28.875 28.353 0.522 RESID 58 (Q): H 7.704 7.704 7.867 -0.163 RESID 59 (Y): N 120.995 120.995 122.270 -1.275 RESID 59 (Y): HA 3.804 3.804 4.214 -0.410 RESID 59 (Y): C 176.215 176.215 177.515 -1.300 RESID 59 (Y): CA 62.565 62.565 62.184 0.381 RESID 59 (Y): CB 38.619 38.619 38.754 -0.135 RESID 59 (Y): H 8.500 8.500 8.126 0.374 RESID 60 (I): N 116.532 116.532 119.566 -3.034 RESID 60 (I): HA 3.303 3.303 3.616 -0.313 RESID 60 (I): C 177.952 177.952 178.164 -0.212 RESID 60 (I): CA 65.547 65.547 65.746 -0.199 RESID 60 (I): CB 38.431 38.431 38.026 0.405 RESID 60 (I): H 7.585 7.585 8.782 -1.197 RESID 61 (M): N 115.556 115.556 119.126 -3.570 RESID 61 (M): HA 4.547 4.547 4.336 0.211 RESID 61 (M): C 180.579 180.579 178.311 2.268 RESID 61 (M): CA 57.563 57.563 58.223 -0.660 RESID 61 (M): CB 31.473 31.473 32.192 -0.719 RESID 61 (M): H 7.707 7.707 8.118 -0.411 RESID 62 (V): N 120.872 120.872 118.493 2.379 RESID 62 (V): HA 3.828 3.828 3.730 0.098 RESID 62 (V): C 178.786 178.786 177.565 1.221 RESID 62 (V): CA 66.112 66.112 64.686 1.426 RESID 62 (V): CB 31.991 31.991 32.058 -0.067 RESID 62 (V): H 9.009 9.009 8.372 0.637 RESID 63 (K): N 116.652 116.652 117.781 -1.129 RESID 63 (K): HA 4.057 4.057 4.093 -0.036 RESID 63 (K): C 174.784 174.784 175.781 -0.997 RESID 63 (K): CA 56.083 56.083 55.573 0.510 RESID 63 (K): CB 31.461 31.461 31.952 -0.491 RESID 63 (K): H 7.812 7.812 8.066 -0.254 RESID 64 (Q): N 115.445 115.445 114.056 1.389 RESID 64 (Q): HA 3.606 3.606 3.719 -0.113 RESID 64 (Q): C 175.550 175.550 175.270 0.280 RESID 64 (Q): CA 56.979 56.979 56.506 0.473 RESID 64 (Q): CB 26.248 26.248 25.149 1.099 RESID 64 (Q): H 7.642 7.642 7.996 -0.354 RESID 65 (L): N 115.724 115.724 120.836 -5.112 RESID 65 (L): HA 4.457 4.457 4.400 0.057 RESID 65 (L): C 175.979 175.979 175.452 0.527 RESID 65 (L): CA 54.654 54.654 53.830 0.824 RESID 65 (L): CB 41.950 41.950 40.755 1.195 RESID 65 (L): H 8.097 8.097 7.595 0.502 RESID 66 (Y): N 112.953 112.953 115.458 -2.505 RESID 66 (Y): HA 5.292 5.292 5.118 0.174 RESID 66 (Y): C 173.941 173.941 174.689 -0.748 RESID 66 (Y): CA 54.629 54.629 54.074 0.555 RESID 66 (Y): CB 39.748 39.748 40.628 -0.880 RESID 66 (Y): H 6.856 6.856 6.863 -0.007 RESID 67 (D): N 122.196 122.196 120.612 1.584 RESID 67 (D): HA 4.438 4.438 4.770 -0.332 RESID 67 (D): C 176.779 176.779 177.756 -0.977 RESID 67 (D): CA 53.980 53.980 53.667 0.312 RESID 67 (D): CB 43.532 43.532 43.896 -0.364 RESID 67 (D): H 8.324 8.324 8.498 -0.174 RESID 68 (Q): N 123.042 123.042 123.033 0.009 RESID 68 (Q): HA 3.886 3.886 4.183 -0.297 RESID 68 (Q): C 177.122 177.122 177.336 -0.214 RESID 68 (Q): CA 59.031 59.031 58.501 0.530 RESID 68 (Q): CB 29.087 29.087 28.539 0.548 RESID 68 (Q): H 8.563 8.563 8.665 -0.102 RESID 69 (Q): N 115.263 115.263 116.846 -1.583 RESID 69 (Q): HA 4.357 4.357 4.278 0.079 RESID 69 (Q): C 176.272 176.272 176.507 -0.235 RESID 69 (Q): CA 57.129 57.129 57.386 -0.257 RESID 69 (Q): CB 30.124 30.124 29.719 0.405 RESID 69 (Q): H 8.356 8.356 8.109 0.247 RESID 70 (E): N 122.549 122.549 119.754 2.795 RESID 70 (E): HA 4.519 4.519 4.471 0.048 RESID 70 (E): C 175.953 175.953 175.792 0.161 RESID 70 (E): CA 54.957 54.957 55.072 -0.115 RESID 70 (E): CB 29.560 29.560 29.353 0.207 RESID 70 (E): H 8.227 8.227 8.244 -0.017 RESID 71 (Q): N 118.815 118.815 120.589 -1.774 RESID 71 (Q): HA 4.552 4.552 3.922 0.630 RESID 71 (Q): C 174.842 174.842 176.181 -1.339 RESID 71 (Q): CA 59.697 59.697 58.343 1.354 RESID 71 (Q): CB 27.930 27.930 28.490 -0.560 RESID 71 (Q): H 8.253 8.253 8.559 -0.306 RESID 72 (H): N 111.141 111.141 112.184 -1.043 RESID 72 (H): HA 4.173 4.173 4.454 -0.281 RESID 72 (H): C 173.749 173.749 175.081 -1.332 RESID 72 (H): CA 56.259 56.259 54.516 1.743 RESID 72 (H): CB 31.072 31.072 29.554 1.518 RESID 72 (H): H 7.412 7.412 7.538 -0.126 RESID 73 (M): N 119.350 119.350 122.269 -2.919 RESID 73 (M): HA 4.584 4.584 4.491 0.093 RESID 73 (M): C 174.311 174.311 174.156 0.155 RESID 73 (M): CA 53.186 53.186 53.873 -0.687 RESID 73 (M): CB 31.731 31.731 32.585 -0.854 RESID 73 (M): H 7.766 7.766 7.306 0.460 RESID 74 (V): N 122.542 122.542 128.611 -6.069 RESID 74 (V): HA 3.948 3.948 4.312 -0.364 RESID 74 (V): C 174.756 174.756 174.238 0.518 RESID 74 (V): CA 61.622 61.622 61.456 0.166 RESID 74 (V): CB 32.814 32.814 32.102 0.712 RESID 74 (V): H 8.456 8.456 8.618 -0.162 RESID 75 (Y): N 125.680 125.680 127.157 -1.477 RESID 75 (Y): HA 4.759 4.759 5.247 -0.488 RESID 75 (Y): C 174.923 174.923 175.543 -0.620 RESID 75 (Y): CA 57.812 57.812 57.075 0.737 RESID 75 (Y): CB 38.849 38.849 39.033 -0.184 RESID 75 (Y): H 8.213 8.213 8.959 -0.746 RESID 76 (C): N 116.702 116.702 121.192 -4.490 RESID 76 (C): HA 4.739 4.739 4.630 0.109 RESID 76 (C): C 174.231 174.231 175.370 -1.139 RESID 76 (C): CA 56.103 56.103 58.411 -2.308 RESID 76 (C): CB 29.697 29.697 27.420 2.277 RESID 76 (C): H 8.307 8.307 8.813 -0.506 RESID 77 (G): N 111.569 111.569 109.249 2.320 RESID 77 (G): C 174.662 174.662 174.990 -0.328 RESID 77 (G): CA 47.149 47.149 46.611 0.538 RESID 77 (G): H 8.484 8.484 7.930 0.554 RESID 78 (G): N 113.022 113.022 112.909 0.113 RESID 78 (G): C 172.811 172.811 174.277 -1.466 RESID 78 (G): CA 45.760 45.760 44.875 0.885 RESID 78 (G): H 8.889 8.889 8.626 0.263 RESID 79 (D): N 119.431 119.431 120.085 -0.654 RESID 79 (D): HA 4.888 4.888 4.865 0.023 RESID 79 (D): C 176.302 176.302 176.037 0.265 RESID 79 (D): CA 53.093 53.093 53.173 -0.080 RESID 79 (D): CB 47.264 47.264 42.878 4.386 RESID 79 (D): H 7.789 7.789 7.830 -0.041 RESID 80 (L): N 128.421 128.421 124.502 3.919 RESID 80 (L): HA 4.064 4.064 4.258 -0.194 RESID 80 (L): C 179.059 179.059 178.740 0.319 RESID 80 (L): CA 58.803 58.803 57.634 1.169 RESID 80 (L): CB 42.403 42.403 42.354 0.049 RESID 80 (L): H 8.549 8.549 8.997 -0.448 RESID 81 (L): N 118.633 118.633 119.464 -0.831 RESID 81 (L): HA 3.867 3.867 3.957 -0.090 RESID 81 (L): C 178.542 178.542 178.034 0.508 RESID 81 (L): CA 58.771 58.771 57.865 0.906 RESID 81 (L): CB 42.649 42.649 41.247 1.402 RESID 81 (L): H 9.973 9.973 8.751 1.222 RESID 82 (G): N 105.564 105.564 105.997 -0.433 RESID 82 (G): C 176.907 176.907 175.767 1.140 RESID 82 (G): CA 48.063 48.063 47.120 0.943 RESID 82 (G): H 7.559 7.559 8.405 -0.846 RESID 83 (E): N 121.706 121.706 122.632 -0.926 RESID 83 (E): HA 3.982 3.982 4.075 -0.093 RESID 83 (E): C 179.215 179.215 178.781 0.434 RESID 83 (E): CA 59.161 59.161 58.873 0.288 RESID 83 (E): CB 29.493 29.493 29.553 -0.060 RESID 83 (E): H 7.536 7.536 8.258 -0.722 RESID 84 (L): N 118.455 118.455 120.458 -2.003 RESID 84 (L): HA 4.024 4.024 4.099 -0.075 RESID 84 (L): C 178.842 178.842 177.847 0.995 RESID 84 (L): CA 57.475 57.475 57.055 0.420 RESID 84 (L): CB 42.487 42.487 42.071 0.416 RESID 84 (L): H 7.701 7.701 7.995 -0.294 RESID 85 (L): N 115.271 115.271 115.115 0.156 RESID 85 (L): HA 3.776 3.776 3.998 -0.222 RESID 85 (L): C 177.773 177.773 177.814 -0.041 RESID 85 (L): CA 56.375 56.375 56.017 0.358 RESID 85 (L): CB 43.893 43.893 42.544 1.349 RESID 85 (L): H 8.117 8.117 7.855 0.262 RESID 86 (G): N 107.216 107.216 104.992 2.224 RESID 86 (G): C 174.090 174.090 173.839 0.251 RESID 86 (G): CA 46.315 46.315 45.199 1.116 RESID 86 (G): H 7.983 7.983 8.043 -0.060 RESID 87 (R): N 113.296 113.296 116.527 -3.231 RESID 87 (R): HA 4.654 4.654 4.673 -0.019 RESID 87 (R): C 174.720 174.720 174.823 -0.103 RESID 87 (R): CA 54.279 54.279 54.114 0.165 RESID 87 (R): CB 34.395 34.395 31.683 2.712 RESID 87 (R): H 7.411 7.411 7.644 -0.233 RESID 88 (Q): N 115.575 115.575 120.367 -4.792 RESID 88 (Q): HA 4.053 4.053 4.367 -0.314 RESID 88 (Q): C 175.946 175.946 175.175 0.771 RESID 88 (Q): CA 57.412 57.412 57.559 -0.147 RESID 88 (Q): CB 29.790 29.790 29.240 0.550 RESID 88 (Q): H 8.653 8.653 8.845 -0.192 RESID 89 (S): N 110.451 110.451 112.280 -1.829 RESID 89 (S): HA 5.428 5.428 5.490 -0.062 RESID 89 (S): C 173.062 173.062 172.945 0.117 RESID 89 (S): CA 57.011 57.011 56.618 0.393 RESID 89 (S): CB 66.560 66.560 66.056 0.504 RESID 89 (S): H 7.625 7.625 7.637 -0.012 RESID 90 (F): N 115.159 115.159 117.805 -2.646 RESID 90 (F): HA 4.685 4.685 4.928 -0.243 RESID 90 (F): C 170.337 170.337 172.424 -2.087 RESID 90 (F): CA 57.198 57.198 57.263 -0.065 RESID 90 (F): CB 40.412 40.412 40.678 -0.266 RESID 90 (F): H 8.549 8.549 8.178 0.371 RESID 91 (S): N 113.637 113.637 114.373 -0.736 RESID 91 (S): HA 5.350 5.350 5.155 0.195 RESID 91 (S): C 178.100 178.100 176.308 1.792 RESID 91 (S): CA 54.748 54.748 54.567 0.181 RESID 91 (S): CB 65.325 65.325 65.972 -0.647 RESID 91 (S): H 9.010 9.010 8.099 0.911 RESID 92 (V): N 120.560 120.560 121.999 -1.439 RESID 92 (V): HA 3.908 3.908 4.059 -0.151 RESID 92 (V): C 175.704 175.704 176.036 -0.332 RESID 92 (V): CA 64.000 64.000 65.008 -1.008 RESID 92 (V): CB 30.800 30.800 31.702 -0.902 RESID 92 (V): H 8.948 8.948 8.700 0.248 RESID 93 (K): N 116.481 116.481 119.182 -2.701 RESID 93 (K): HA 3.947 3.947 4.337 -0.390 RESID 93 (K): C 177.088 177.088 175.941 1.147 RESID 93 (K): CA 57.699 57.699 56.742 0.957 RESID 93 (K): CB 32.258 32.258 33.250 -0.992 RESID 93 (K): H 8.086 8.086 7.774 0.312 RESID 94 (D): N 114.885 114.885 118.963 -4.078 RESID 94 (D): HA 4.942 4.942 5.079 -0.137 RESID 94 (D): C 173.021 173.021 174.937 -1.916 RESID 94 (D): CA 51.589 51.589 51.782 -0.193 RESID 94 (D): CB 41.445 41.445 41.776 -0.331 RESID 94 (D): H 7.399 7.399 7.811 -0.412 RESID 95 (P): HA 4.418 4.418 5.042 -0.624 RESID 95 (P): CA 63.647 63.647 63.445 0.202 RESID 95 (P): CB 32.760 32.760 33.027 -0.267 RESID 96 (S): N 118.790 118.790 117.539 1.251 RESID 96 (S): HA 4.219 4.219 4.211 0.008 RESID 96 (S): C 173.615 173.615 173.990 -0.375 RESID 96 (S): CA 64.525 64.525 64.030 0.495 RESID 96 (S): CB 61.994 61.994 61.040 0.954 RESID 96 (S): H 8.052 8.052 8.857 -0.805 RESID 97 (P): HA 4.347 4.347 4.407 -0.060 RESID 97 (P): CA 66.016 66.016 65.160 0.856 RESID 97 (P): CB 31.612 31.612 31.305 0.307 RESID 98 (L): N 117.938 117.938 118.888 -0.950 RESID 98 (L): HA 3.596 3.596 3.806 -0.210 RESID 98 (L): C 178.196 178.196 178.073 0.123 RESID 98 (L): CA 57.284 57.284 58.290 -1.006 RESID 98 (L): CB 41.409 41.409 40.629 0.780 RESID 98 (L): H 7.076 7.076 7.974 -0.898 RESID 99 (Y): N 117.957 117.957 118.591 -0.634 RESID 99 (Y): HA 4.150 4.150 3.985 0.165 RESID 99 (Y): C 178.767 178.767 178.081 0.686 RESID 99 (Y): CA 61.223 61.223 62.481 -1.258 RESID 99 (Y): CB 37.038 37.038 37.711 -0.673 RESID 99 (Y): H 7.547 7.547 7.402 0.145 RESID 100 (D): N 119.536 119.536 119.682 -0.146 RESID 100 (D): HA 4.326 4.326 4.322 0.004 RESID 100 (D): C 177.737 177.737 178.152 -0.415 RESID 100 (D): CA 57.875 57.875 57.404 0.471 RESID 100 (D): CB 41.141 41.141 40.846 0.295 RESID 100 (D): H 8.292 8.292 8.341 -0.049 RESID 101 (M): N 118.757 118.757 117.730 1.027 RESID 101 (M): HA 3.964 3.964 4.240 -0.276 RESID 101 (M): C 180.006 180.006 177.822 2.184 RESID 101 (M): CA 59.710 59.710 57.882 1.829 RESID 101 (M): CB 31.642 31.642 31.974 -0.332 RESID 101 (M): H 7.226 7.226 7.693 -0.467 RESID 102 (L): N 121.624 121.624 121.267 0.357 RESID 102 (L): HA 3.696 3.696 3.873 -0.177 RESID 102 (L): C 178.566 178.566 179.057 -0.491 RESID 102 (L): CA 58.927 58.927 57.705 1.222 RESID 102 (L): CB 41.485 41.485 41.035 0.450 RESID 102 (L): H 8.472 8.472 7.828 0.644 RESID 103 (R): N 117.111 117.111 118.647 -1.536 RESID 103 (R): HA 3.970 3.970 3.970 0.000 RESID 103 (R): C 178.818 178.818 178.522 0.296 RESID 103 (R): CA 59.503 59.503 59.609 -0.106 RESID 103 (R): CB 30.295 30.295 30.296 -0.001 RESID 103 (R): H 7.932 7.932 8.320 -0.388 RESID 104 (K): N 114.172 114.172 113.727 0.445 RESID 104 (K): HA 4.222 4.222 4.326 -0.104 RESID 104 (K): C 177.556 177.556 177.225 0.331 RESID 104 (K): CA 57.960 57.960 56.857 1.103 RESID 104 (K): CB 34.227 34.227 31.798 2.429 RESID 104 (K): H 7.157 7.157 7.616 -0.459 RESID 105 (N): N 114.145 114.145 117.708 -3.563 RESID 105 (N): HA 4.731 4.731 4.667 0.064 RESID 105 (N): C 172.822 172.822 175.683 -2.861 RESID 105 (N): CA 54.843 54.843 55.266 -0.423 RESID 105 (N): CB 42.645 42.645 40.657 1.988 RESID 105 (N): H 7.665 7.665 7.848 -0.183 RESID 106 (L): N 118.600 118.600 115.410 3.190 RESID 106 (L): HA 4.671 4.671 4.814 -0.143 RESID 106 (L): C 175.658 175.658 175.994 -0.336 RESID 106 (L): CA 54.158 54.158 54.165 -0.007 RESID 106 (L): CB 43.565 43.565 44.577 -1.012 RESID 106 (L): H 7.439 7.439 8.057 -0.618 RESID 107 (V): N 122.739 122.739 120.339 2.400 RESID 107 (V): HA 4.208 4.208 3.869 0.339 RESID 107 (V): C 176.054 176.054 176.900 -0.846 RESID 107 (V): CA 62.216 62.216 63.357 -1.141 RESID 107 (V): CB 33.580 33.580 32.148 1.431 RESID 107 (V): H 8.182 8.182 8.637 -0.455 RESID 108 (T): N 120.854 120.854 113.553 7.301 RESID 108 (T): HA 4.336 4.336 3.904 0.432 RESID 108 (T): C 174.216 174.216 175.205 -0.989 RESID 108 (T): CA 62.726 62.726 64.486 -1.759 RESID 108 (T): CB 70.080 70.080 68.674 1.406 RESID 108 (T): H 8.524 8.524 7.666 0.858 RESID 109 (L): N 125.529 125.529 124.644 0.885 RESID 109 (L): HA 4.352 4.352 4.276 0.076 RESID 109 (L): C 176.523 176.523 176.684 -0.161 RESID 109 (L): CA 55.047 55.047 55.570 -0.523 RESID 109 (L): CB 42.590 42.590 42.113 0.477 RESID 109 (L): H 8.313 8.313 8.530 -0.217 RESID 110 (A): N 125.099 125.099 121.763 3.336 RESID 110 (A): HA 4.366 4.366 4.270 0.096 RESID 110 (A): C 176.847 176.847 176.141 0.706 RESID 110 (A): CA 52.628 52.628 53.072 -0.444 RESID 110 (A): CB 19.706 19.706 19.238 0.469 RESID 110 (A): H 8.257 8.257 7.539 0.718 N HA C CA CB H RESID 25 (N): -0.424 -0.140 0.351 1.069 0.624 -0.153 RESID 26 (Q): 0.745 -0.029 0.786 1.502 -0.014 0.397 RESID 27 (V): -6.562 0.594 -1.118 -1.316 2.580 1.127 RESID 28 (R): -4.995 0.381 0.572 -1.286 2.950 0.432 RESID 29 (P): ----- 0.587 ----- -0.625 -0.267 ----- RESID 30 (K): 1.168 0.035 -0.873 1.601 0.414 -0.309 RESID 31 (L): -1.353 -0.037 -2.699 -0.012 0.501 -0.269 RESID 32 (P): ----- -0.077 ----- 0.686 0.275 ----- RESID 33 (L): -6.180 -0.051 -1.017 -1.485 -0.060 -0.777 RESID 34 (L): 1.628 -0.492 -0.777 0.530 0.522 -0.144 RESID 35 (K): -5.256 -0.207 1.279 0.526 0.461 -0.206 RESID 36 (I): -0.457 -0.125 -1.414 -0.926 -0.009 -0.925 RESID 37 (L): -2.350 -0.339 0.884 0.429 -1.623 -0.119 RESID 38 (H): -0.342 0.495 2.150 -1.281 1.284 0.380 RESID 39 (A): 2.484 0.008 0.406 0.674 -0.310 -0.417 RESID 40 (A): -1.024 0.050 -1.306 -0.405 0.847 0.081 RESID 41 (G): -2.726 ----- 0.453 0.392 ----- 0.025 RESID 42 (A): 2.114 0.148 -1.795 0.962 0.361 0.029 RESID 43 (Q): -5.974 -0.152 -0.153 -0.687 3.737 -0.050 RESID 44 (G): 1.130 ----- 1.439 -0.757 ----- 1.171 RESID 45 (E): -4.932 0.158 -0.466 0.975 1.410 0.038 RESID 46 (M): -2.351 0.642 0.699 -0.137 0.967 0.020 RESID 47 (F): -0.481 0.059 1.987 1.425 5.767 -0.324 RESID 48 (T): -0.876 0.078 0.503 0.394 0.583 0.570 RESID 49 (V): -1.228 -0.292 0.642 1.044 -0.216 0.574 RESID 50 (K): 2.693 -0.122 2.109 1.353 1.229 -0.382 RESID 51 (E): -0.646 0.033 0.205 1.434 1.504 0.351 RESID 52 (V): 0.766 -0.365 -0.702 2.004 0.450 -0.352 RESID 53 (M): -1.187 0.136 1.629 0.352 1.371 0.142 RESID 54 (H): -1.587 -0.034 1.637 -0.195 0.978 0.825 RESID 55 (Y): -0.302 -0.291 -0.143 2.978 2.035 0.792 RESID 56 (L): 0.675 -0.097 -0.617 0.993 1.471 1.185 RESID 57 (G): -1.869 ----- -0.131 0.044 ----- -0.087 RESID 58 (Q): -2.857 -0.161 -0.324 0.136 0.522 -0.163 RESID 59 (Y): -1.275 -0.410 -1.300 0.381 -0.135 0.374 RESID 60 (I): -3.034 -0.313 -0.212 -0.199 0.405 -1.197 RESID 61 (M): -3.570 0.211 2.268 -0.660 -0.719 -0.411 RESID 62 (V): 2.379 0.098 1.221 1.426 -0.067 0.637 RESID 63 (K): -1.129 -0.036 -0.997 0.510 -0.491 -0.254 RESID 64 (Q): 1.389 -0.113 0.280 0.473 1.099 -0.354 RESID 65 (L): -5.112 0.057 0.527 0.824 1.195 0.502 RESID 66 (Y): -2.505 0.174 -0.748 0.555 -0.880 -0.007 RESID 67 (D): 1.584 -0.332 -0.977 0.312 -0.364 -0.174 RESID 68 (Q): 0.009 -0.297 -0.214 0.530 0.548 -0.102 RESID 69 (Q): -1.583 0.079 -0.235 -0.257 0.405 0.247 RESID 70 (E): 2.795 0.048 0.161 -0.115 0.207 -0.017 RESID 71 (Q): -1.774 0.630 -1.339 1.354 -0.560 -0.306 RESID 72 (H): -1.043 -0.281 -1.332 1.743 1.518 -0.126 RESID 73 (M): -2.919 0.093 0.155 -0.687 -0.854 0.460 RESID 74 (V): -6.069 -0.364 0.518 0.166 0.712 -0.162 RESID 75 (Y): -1.477 -0.488 -0.620 0.737 -0.184 -0.746 RESID 76 (C): -4.490 0.109 -1.139 -2.308 2.277 -0.506 RESID 77 (G): 2.320 ----- -0.328 0.538 ----- 0.554 RESID 78 (G): 0.113 ----- -1.466 0.885 ----- 0.263 RESID 79 (D): -0.654 0.023 0.265 -0.080 4.386 -0.041 RESID 80 (L): 3.919 -0.194 0.319 1.169 0.049 -0.448 RESID 81 (L): -0.831 -0.090 0.508 0.906 1.402 1.222 RESID 82 (G): -0.433 ----- 1.140 0.943 ----- -0.846 RESID 83 (E): -0.926 -0.093 0.434 0.288 -0.060 -0.722 RESID 84 (L): -2.003 -0.075 0.995 0.420 0.416 -0.294 RESID 85 (L): 0.156 -0.222 -0.041 0.358 1.349 0.262 RESID 86 (G): 2.224 ----- 0.251 1.116 ----- -0.060 RESID 87 (R): -3.231 -0.019 -0.103 0.165 2.712 -0.233 RESID 88 (Q): -4.792 -0.314 0.771 -0.147 0.550 -0.192 RESID 89 (S): -1.829 -0.062 0.117 0.393 0.504 -0.012 RESID 90 (F): -2.646 -0.243 -2.087 -0.065 -0.266 0.371 RESID 91 (S): -0.736 0.195 1.792 0.181 -0.647 0.911 RESID 92 (V): -1.439 -0.151 -0.332 -1.008 -0.902 0.248 RESID 93 (K): -2.701 -0.390 1.147 0.957 -0.992 0.312 RESID 94 (D): -4.078 -0.137 -1.916 -0.193 -0.331 -0.412 RESID 95 (P): ----- -0.624 ----- 0.202 -0.267 ----- RESID 96 (S): 1.251 0.008 -0.375 0.495 0.954 -0.805 RESID 97 (P): ----- -0.060 ----- 0.856 0.307 ----- RESID 98 (L): -0.950 -0.210 0.123 -1.006 0.780 -0.898 RESID 99 (Y): -0.634 0.165 0.686 -1.258 -0.673 0.145 RESID 100 (D): -0.146 0.004 -0.415 0.471 0.295 -0.049 RESID 101 (M): 1.027 -0.276 2.184 1.829 -0.332 -0.467 RESID 102 (L): 0.357 -0.177 -0.491 1.222 0.450 0.644 RESID 103 (R): -1.536 0.000 0.296 -0.106 -0.001 -0.388 RESID 104 (K): 0.445 -0.104 0.331 1.103 2.429 -0.459 RESID 105 (N): -3.563 0.064 -2.861 -0.423 1.988 -0.183 RESID 106 (L): 3.190 -0.143 -0.336 -0.007 -1.012 -0.618 RESID 107 (V): 2.400 0.339 -0.846 -1.141 1.431 -0.455 RESID 108 (T): 7.301 0.432 -0.989 -1.759 1.406 0.858 RESID 109 (L): 0.885 0.076 -0.161 -0.523 0.477 -0.217 RESID 110 (A): 3.336 0.096 0.706 -0.444 0.469 0.718 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 83 Average Difference: 0.905 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 94 Average Difference: 0.026 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 83 Average Difference: 0.004 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 87 Average Difference: -0.273 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 80 Average Difference: -0.638 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 83 Average Difference: 0.003 +/- 0.520 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 120.833 -0.165 RESID 24 (I): HA 4.147 4.147 3.951 0.196 RESID 24 (I): C 175.650 175.650 175.922 -0.272 RESID 24 (I): CA 61.342 61.342 62.836 -1.494 RESID 24 (I): CB 39.067 39.067 38.099 0.968 RESID 24 (I): H 8.119 8.119 8.420 -0.301 RESID 25 (N): N 122.032 122.032 118.052 3.980 RESID 25 (N): HA 4.704 4.704 4.499 0.205 RESID 25 (N): C 174.775 174.775 174.291 0.484 RESID 25 (N): CA 53.730 53.730 53.691 0.039 RESID 25 (N): CB 39.406 39.406 38.017 1.389 RESID 25 (N): H 8.446 8.446 8.420 0.026 RESID 26 (Q): N 118.655 118.655 117.623 1.032 RESID 26 (Q): HA 4.587 4.587 4.787 -0.200 RESID 26 (Q): C 175.291 175.291 174.228 1.063 RESID 26 (Q): CA 55.702 55.702 54.677 1.025 RESID 26 (Q): CB 32.258 32.258 32.104 0.154 RESID 26 (Q): H 8.215 8.215 7.704 0.511 RESID 27 (V): N 113.749 113.749 120.732 -6.983 RESID 27 (V): HA 4.867 4.867 4.341 0.526 RESID 27 (V): C 173.900 173.900 174.744 -0.844 RESID 27 (V): CA 59.116 59.116 60.705 -1.589 RESID 27 (V): CB 36.104 36.104 33.968 2.136 RESID 27 (V): H 9.417 9.417 8.546 0.871 RESID 28 (R): N 121.515 121.515 123.774 -2.259 RESID 28 (R): HA 5.457 5.457 5.228 0.229 RESID 28 (R): C 175.090 175.090 174.993 0.097 RESID 28 (R): CA 52.571 52.571 53.432 -0.861 RESID 28 (R): CB 33.674 33.674 29.925 3.749 RESID 28 (R): H 8.901 8.901 8.439 0.462 RESID 29 (P): HA 4.995 4.995 4.463 0.532 RESID 29 (P): CA 62.052 62.052 62.178 -0.126 RESID 29 (P): CB 32.261 32.261 32.611 -0.350 RESID 30 (K): N 121.291 121.291 118.871 2.420 RESID 30 (K): HA 4.201 4.201 4.215 -0.014 RESID 30 (K): C 177.557 177.557 178.481 -0.924 RESID 30 (K): CA 57.722 57.722 55.986 1.736 RESID 30 (K): CB 33.995 33.995 33.043 0.952 RESID 30 (K): H 8.476 8.476 8.581 -0.105 RESID 31 (L): N 121.578 121.578 125.077 -3.499 RESID 31 (L): HA 4.055 4.055 4.188 -0.133 RESID 31 (L): C 174.261 174.261 175.916 -1.655 RESID 31 (L): CA 60.196 60.196 59.727 0.469 RESID 31 (L): CB 39.850 39.850 39.830 0.020 RESID 31 (L): H 8.584 8.584 8.905 -0.321 RESID 32 (P): HA 4.133 4.133 4.281 -0.148 RESID 32 (P): CA 66.578 66.578 65.338 1.240 RESID 32 (P): CB 31.477 31.477 31.212 0.265 RESID 33 (L): N 113.190 113.190 118.191 -5.001 RESID 33 (L): HA 3.975 3.975 4.185 -0.210 RESID 33 (L): C 177.726 177.726 179.264 -1.538 RESID 33 (L): CA 56.140 56.140 56.704 -0.564 RESID 33 (L): CB 41.847 41.847 41.020 0.827 RESID 33 (L): H 6.605 6.605 7.543 -0.938 RESID 34 (L): N 121.683 121.683 121.180 0.503 RESID 34 (L): HA 3.382 3.382 3.870 -0.488 RESID 34 (L): C 177.321 177.321 178.103 -0.782 RESID 34 (L): CA 58.237 58.237 57.601 0.636 RESID 34 (L): CB 41.911 41.911 41.342 0.569 RESID 34 (L): H 8.399 8.399 8.858 -0.459 RESID 35 (K): N 114.524 114.524 119.252 -4.728 RESID 35 (K): HA 3.793 3.793 3.976 -0.183 RESID 35 (K): C 180.207 180.207 178.746 1.461 RESID 35 (K): CA 60.071 60.071 59.456 0.615 RESID 35 (K): CB 32.469 32.469 31.790 0.679 RESID 35 (K): H 7.940 7.940 8.102 -0.162 RESID 36 (I): N 119.857 119.857 119.074 0.783 RESID 36 (I): HA 3.304 3.304 3.645 -0.341 RESID 36 (I): C 176.418 176.418 177.718 -1.300 RESID 36 (I): CA 64.480 64.480 63.167 1.313 RESID 36 (I): CB 37.604 37.604 36.736 0.868 RESID 36 (I): H 6.742 6.742 7.581 -0.839 RESID 37 (L): N 116.695 116.695 119.880 -3.185 RESID 37 (L): HA 3.522 3.522 3.907 -0.385 RESID 37 (L): C 180.263 180.263 179.551 0.712 RESID 37 (L): CA 58.280 58.280 58.419 -0.139 RESID 37 (L): CB 39.138 39.138 41.216 -2.078 RESID 37 (L): H 7.595 7.595 7.514 0.081 RESID 38 (H): N 117.829 117.829 117.072 0.757 RESID 38 (H): HA 4.682 4.682 4.213 0.469 RESID 38 (H): C 180.133 180.133 178.099 2.034 RESID 38 (H): CA 57.291 57.291 58.366 -1.075 RESID 38 (H): CB 31.411 31.411 30.195 1.216 RESID 38 (H): H 8.955 8.955 8.657 0.298 RESID 39 (A): N 124.006 124.006 121.939 2.067 RESID 39 (A): HA 4.246 4.246 4.243 0.003 RESID 39 (A): C 178.835 178.835 178.495 0.340 RESID 39 (A): CA 55.085 55.085 54.502 0.583 RESID 39 (A): CB 18.111 18.111 18.478 -0.367 RESID 39 (A): H 7.945 7.945 8.249 -0.304 RESID 40 (A): N 118.201 118.201 119.416 -1.215 RESID 40 (A): HA 4.421 4.421 4.396 0.025 RESID 40 (A): C 176.261 176.261 177.952 -1.691 RESID 40 (A): CA 52.136 52.136 52.403 -0.267 RESID 40 (A): CB 21.112 21.112 20.377 0.735 RESID 40 (A): H 7.665 7.665 7.556 0.109 RESID 41 (G): N 103.920 103.920 107.684 -3.764 RESID 41 (G): C 174.412 174.412 173.824 0.588 RESID 41 (G): CA 44.967 44.967 44.805 0.162 RESID 41 (G): H 7.683 7.683 7.755 -0.072 RESID 42 (A): N 123.582 123.582 121.686 1.896 RESID 42 (A): HA 3.635 3.635 3.485 0.150 RESID 42 (A): C 175.772 175.772 176.979 -1.207 RESID 42 (A): CA 52.680 52.680 50.962 1.718 RESID 42 (A): CB 19.356 19.356 19.538 -0.182 RESID 42 (A): H 7.578 7.578 7.772 -0.194 RESID 43 (Q): N 116.996 116.996 120.492 -3.496 RESID 43 (Q): HA 4.349 4.349 4.436 -0.087 RESID 43 (Q): C 175.528 175.528 175.610 -0.082 RESID 43 (Q): CA 54.651 54.651 55.344 -0.693 RESID 43 (Q): CB 32.414 32.414 29.024 3.389 RESID 43 (Q): H 8.481 8.481 8.620 -0.139 RESID 44 (G): N 108.128 108.128 107.960 0.168 RESID 44 (G): C 173.892 173.892 172.886 1.006 RESID 44 (G): CA 44.698 44.698 45.546 -0.848 RESID 44 (G): H 8.510 8.510 7.641 0.869 RESID 45 (E): N 114.113 114.113 118.782 -4.669 RESID 45 (E): HA 4.608 4.608 4.354 0.254 RESID 45 (E): C 174.007 174.007 174.890 -0.883 RESID 45 (E): CA 56.829 56.829 56.174 0.655 RESID 45 (E): CB 33.051 33.051 31.107 1.944 RESID 45 (E): H 8.245 8.245 8.274 -0.029 RESID 46 (M): N 115.322 115.322 117.580 -2.258 RESID 46 (M): HA 5.051 5.051 4.289 0.762 RESID 46 (M): C 174.637 174.637 174.402 0.235 RESID 46 (M): CA 54.264 54.264 54.260 0.004 RESID 46 (M): CB 35.854 35.854 33.394 2.460 RESID 46 (M): H 6.872 6.872 7.224 -0.352 RESID 47 (F): N 119.008 119.008 119.816 -0.808 RESID 47 (F): HA 5.094 5.094 5.098 -0.004 RESID 47 (F): C 175.742 175.742 175.037 0.705 RESID 47 (F): CA 57.338 57.338 55.443 1.895 RESID 47 (F): CB 46.912 46.912 41.332 5.580 RESID 47 (F): H 8.623 8.623 8.966 -0.343 RESID 48 (T): N 110.544 110.544 111.882 -1.338 RESID 48 (T): HA 4.990 4.990 4.603 0.387 RESID 48 (T): C 176.666 176.666 176.162 0.504 RESID 48 (T): CA 61.095 61.095 60.362 0.733 RESID 48 (T): CB 71.136 71.136 70.310 0.826 RESID 48 (T): H 9.108 9.108 9.341 -0.233 RESID 49 (V): N 121.588 121.588 122.057 -0.469 RESID 49 (V): HA 3.381 3.381 3.579 -0.198 RESID 49 (V): C 177.726 177.726 177.496 0.230 RESID 49 (V): CA 68.241 68.241 67.511 0.730 RESID 49 (V): CB 31.555 31.555 31.365 0.190 RESID 49 (V): H 9.044 9.044 9.021 0.023 RESID 50 (K): N 118.341 118.341 117.113 1.228 RESID 50 (K): HA 3.959 3.959 4.023 -0.064 RESID 50 (K): C 180.060 180.060 178.395 1.665 RESID 50 (K): CA 60.356 60.356 58.916 1.440 RESID 50 (K): CB 32.839 32.839 31.683 1.156 RESID 50 (K): H 8.132 8.132 8.323 -0.191 RESID 51 (E): N 119.521 119.521 120.506 -0.985 RESID 51 (E): HA 4.046 4.046 3.923 0.123 RESID 51 (E): C 178.583 178.583 178.432 0.151 RESID 51 (E): CA 59.903 59.903 59.044 0.859 RESID 51 (E): CB 31.456 31.456 30.008 1.448 RESID 51 (E): H 7.877 7.877 7.451 0.426 RESID 52 (V): N 119.044 119.044 118.203 0.841 RESID 52 (V): HA 3.250 3.250 3.504 -0.254 RESID 52 (V): C 177.546 177.546 177.955 -0.409 RESID 52 (V): CA 67.901 67.901 65.891 2.010 RESID 52 (V): CB 31.377 31.377 31.552 -0.175 RESID 52 (V): H 8.245 8.245 8.409 -0.164 RESID 53 (M): N 114.669 114.669 116.692 -2.023 RESID 53 (M): HA 4.198 4.198 4.204 -0.006 RESID 53 (M): C 178.699 178.699 177.610 1.089 RESID 53 (M): CA 57.748 57.748 57.821 -0.073 RESID 53 (M): CB 32.680 32.680 31.524 1.156 RESID 53 (M): H 8.188 8.188 8.160 0.028 RESID 54 (H): N 118.909 118.909 120.610 -1.701 RESID 54 (H): HA 4.117 4.117 4.155 -0.038 RESID 54 (H): C 178.675 178.675 177.005 1.670 RESID 54 (H): CA 60.272 60.272 60.507 -0.235 RESID 54 (H): CB 30.597 30.597 29.689 0.908 RESID 54 (H): H 8.091 8.091 7.407 0.684 RESID 55 (Y): N 116.769 116.769 116.844 -0.075 RESID 55 (Y): HA 3.852 3.852 4.229 -0.377 RESID 55 (Y): C 177.794 177.794 177.952 -0.158 RESID 55 (Y): CA 63.717 63.717 60.823 2.894 RESID 55 (Y): CB 39.129 39.129 37.158 1.971 RESID 55 (Y): H 8.468 8.468 7.404 1.064 RESID 56 (L): N 120.819 120.819 120.424 0.395 RESID 56 (L): HA 3.809 3.809 3.940 -0.131 RESID 56 (L): C 178.484 178.484 179.098 -0.614 RESID 56 (L): CA 58.622 58.622 57.564 1.058 RESID 56 (L): CB 42.581 42.581 41.157 1.425 RESID 56 (L): H 8.455 8.455 7.382 1.073 RESID 57 (G): N 104.896 104.896 106.934 -2.038 RESID 57 (G): C 175.647 175.647 175.772 -0.125 RESID 57 (G): CA 47.239 47.239 47.249 -0.010 RESID 57 (G): H 7.691 7.691 8.065 -0.374 RESID 58 (Q): N 119.080 119.080 121.904 -2.824 RESID 58 (Q): HA 3.812 3.812 3.973 -0.161 RESID 58 (Q): C 177.429 177.429 177.739 -0.310 RESID 58 (Q): CA 58.678 58.678 58.531 0.147 RESID 58 (Q): CB 28.875 28.875 28.369 0.506 RESID 58 (Q): H 7.704 7.704 8.143 -0.439 RESID 59 (Y): N 120.995 120.995 122.211 -1.216 RESID 59 (Y): HA 3.804 3.804 4.213 -0.409 RESID 59 (Y): C 176.215 176.215 177.470 -1.255 RESID 59 (Y): CA 62.565 62.565 62.186 0.379 RESID 59 (Y): CB 38.619 38.619 38.718 -0.099 RESID 59 (Y): H 8.500 8.500 8.043 0.457 RESID 60 (I): N 116.532 116.532 119.577 -3.045 RESID 60 (I): HA 3.303 3.303 3.605 -0.302 RESID 60 (I): C 177.952 177.952 178.095 -0.143 RESID 60 (I): CA 65.547 65.547 65.338 0.209 RESID 60 (I): CB 38.431 38.431 37.997 0.434 RESID 60 (I): H 7.585 7.585 8.643 -1.058 RESID 61 (M): N 115.556 115.556 119.277 -3.721 RESID 61 (M): HA 4.547 4.547 4.323 0.224 RESID 61 (M): C 180.579 180.579 178.315 2.264 RESID 61 (M): CA 57.563 57.563 58.274 -0.711 RESID 61 (M): CB 31.473 31.473 32.184 -0.711 RESID 61 (M): H 7.707 7.707 8.188 -0.481 RESID 62 (V): N 120.872 120.872 118.382 2.490 RESID 62 (V): HA 3.828 3.828 3.731 0.097 RESID 62 (V): C 178.786 178.786 177.494 1.292 RESID 62 (V): CA 66.112 66.112 64.630 1.482 RESID 62 (V): CB 31.991 31.991 32.032 -0.041 RESID 62 (V): H 9.009 9.009 8.303 0.706 RESID 63 (K): N 116.652 116.652 117.794 -1.142 RESID 63 (K): HA 4.057 4.057 4.110 -0.053 RESID 63 (K): C 174.784 174.784 175.739 -0.955 RESID 63 (K): CA 56.083 56.083 55.431 0.652 RESID 63 (K): CB 31.461 31.461 31.956 -0.495 RESID 63 (K): H 7.812 7.812 7.994 -0.182 RESID 64 (Q): N 115.445 115.445 114.418 1.027 RESID 64 (Q): HA 3.606 3.606 3.395 0.211 RESID 64 (Q): C 175.550 175.550 174.990 0.560 RESID 64 (Q): CA 56.979 56.979 56.490 0.489 RESID 64 (Q): CB 26.248 26.248 25.227 1.021 RESID 64 (Q): H 7.642 7.642 7.937 -0.295 RESID 65 (L): N 115.724 115.724 117.721 -1.997 RESID 65 (L): HA 4.457 4.457 4.343 0.114 RESID 65 (L): C 175.979 175.979 175.475 0.504 RESID 65 (L): CA 54.654 54.654 54.012 0.642 RESID 65 (L): CB 41.950 41.950 41.692 0.258 RESID 65 (L): H 8.097 8.097 7.092 1.005 RESID 66 (Y): N 112.953 112.953 114.896 -1.943 RESID 66 (Y): HA 5.292 5.292 5.198 0.094 RESID 66 (Y): C 173.941 173.941 174.850 -0.909 RESID 66 (Y): CA 54.629 54.629 53.373 1.256 RESID 66 (Y): CB 39.748 39.748 40.321 -0.573 RESID 66 (Y): H 6.856 6.856 6.707 0.149 RESID 67 (D): N 122.196 122.196 120.583 1.613 RESID 67 (D): HA 4.438 4.438 4.919 -0.481 RESID 67 (D): C 176.779 176.779 177.437 -0.658 RESID 67 (D): CA 53.980 53.980 53.682 0.298 RESID 67 (D): CB 43.532 43.532 43.527 0.005 RESID 67 (D): H 8.324 8.324 8.504 -0.180 RESID 68 (Q): N 123.042 123.042 122.213 0.829 RESID 68 (Q): HA 3.886 3.886 4.234 -0.348 RESID 68 (Q): C 177.122 177.122 177.400 -0.278 RESID 68 (Q): CA 59.031 59.031 58.877 0.154 RESID 68 (Q): CB 29.087 29.087 28.933 0.153 RESID 68 (Q): H 8.563 8.563 8.772 -0.209 RESID 69 (Q): N 115.263 115.263 118.829 -3.566 RESID 69 (Q): HA 4.357 4.357 4.188 0.169 RESID 69 (Q): C 176.272 176.272 175.924 0.348 RESID 69 (Q): CA 57.129 57.129 57.695 -0.566 RESID 69 (Q): CB 30.124 30.124 29.557 0.567 RESID 69 (Q): H 8.356 8.356 7.865 0.491 RESID 70 (E): N 122.549 122.549 117.671 4.878 RESID 70 (E): HA 4.519 4.519 4.529 -0.010 RESID 70 (E): C 175.953 175.953 175.928 0.025 RESID 70 (E): CA 54.957 54.957 55.802 -0.845 RESID 70 (E): CB 29.560 29.560 30.474 -0.914 RESID 70 (E): H 8.227 8.227 8.075 0.152 RESID 71 (Q): N 118.815 118.815 123.578 -4.763 RESID 71 (Q): HA 4.552 4.552 4.012 0.540 RESID 71 (Q): C 174.842 174.842 176.415 -1.573 RESID 71 (Q): CA 59.697 59.697 58.050 1.647 RESID 71 (Q): CB 27.930 27.930 28.004 -0.074 RESID 71 (Q): H 8.253 8.253 8.822 -0.569 RESID 72 (H): N 111.141 111.141 115.290 -4.149 RESID 72 (H): HA 4.173 4.173 4.227 -0.054 RESID 72 (H): C 173.749 173.749 175.807 -2.058 RESID 72 (H): CA 56.259 56.259 57.538 -1.279 RESID 72 (H): CB 31.072 31.072 29.293 1.779 RESID 72 (H): H 7.412 7.412 8.214 -0.802 RESID 73 (M): N 119.350 119.350 120.952 -1.602 RESID 73 (M): HA 4.584 4.584 4.472 0.112 RESID 73 (M): C 174.311 174.311 174.406 -0.095 RESID 73 (M): CA 53.186 53.186 54.093 -0.907 RESID 73 (M): CB 31.731 31.731 32.640 -0.909 RESID 73 (M): H 7.766 7.766 7.764 0.002 RESID 74 (V): N 122.542 122.542 128.112 -5.570 RESID 74 (V): HA 3.948 3.948 4.233 -0.285 RESID 74 (V): C 174.756 174.756 174.189 0.567 RESID 74 (V): CA 61.622 61.622 60.878 0.744 RESID 74 (V): CB 32.814 32.814 31.818 0.996 RESID 74 (V): H 8.456 8.456 8.419 0.037 RESID 75 (Y): N 125.680 125.680 126.996 -1.316 RESID 75 (Y): HA 4.759 4.759 5.160 -0.401 RESID 75 (Y): C 174.923 174.923 175.623 -0.700 RESID 75 (Y): CA 57.812 57.812 56.744 1.068 RESID 75 (Y): CB 38.849 38.849 37.331 1.518 RESID 75 (Y): H 8.213 8.213 8.817 -0.604 RESID 76 (C): N 116.702 116.702 119.996 -3.294 RESID 76 (C): HA 4.739 4.739 4.198 0.541 RESID 76 (C): C 174.231 174.231 176.029 -1.798 RESID 76 (C): CA 56.103 56.103 61.582 -5.479 RESID 76 (C): CB 29.697 29.697 28.490 1.207 RESID 76 (C): H 8.307 8.307 8.865 -0.558 RESID 77 (G): N 111.569 111.569 108.228 3.341 RESID 77 (G): C 174.662 174.662 175.320 -0.658 RESID 77 (G): CA 47.149 47.149 46.520 0.629 RESID 77 (G): H 8.484 8.484 7.503 0.981 RESID 78 (G): N 113.022 113.022 110.866 2.156 RESID 78 (G): C 172.811 172.811 174.292 -1.481 RESID 78 (G): CA 45.760 45.760 44.206 1.554 RESID 78 (G): H 8.889 8.889 8.560 0.329 RESID 79 (D): N 119.431 119.431 120.911 -1.480 RESID 79 (D): HA 4.888 4.888 4.555 0.333 RESID 79 (D): C 176.302 176.302 177.176 -0.874 RESID 79 (D): CA 53.093 53.093 54.748 -1.655 RESID 79 (D): CB 47.264 47.264 42.956 4.308 RESID 79 (D): H 7.789 7.789 7.754 0.035 RESID 80 (L): N 128.421 128.421 124.279 4.142 RESID 80 (L): HA 4.064 4.064 4.036 0.028 RESID 80 (L): C 179.059 179.059 178.255 0.804 RESID 80 (L): CA 58.803 58.803 58.289 0.514 RESID 80 (L): CB 42.403 42.403 42.208 0.195 RESID 80 (L): H 8.549 8.549 8.937 -0.388 RESID 81 (L): N 118.633 118.633 120.075 -1.442 RESID 81 (L): HA 3.867 3.867 3.816 0.051 RESID 81 (L): C 178.542 178.542 178.342 0.200 RESID 81 (L): CA 58.771 58.771 58.502 0.270 RESID 81 (L): CB 42.649 42.649 41.242 1.407 RESID 81 (L): H 9.973 9.973 8.623 1.350 RESID 82 (G): N 105.564 105.564 104.557 1.007 RESID 82 (G): C 176.907 176.907 175.882 1.025 RESID 82 (G): CA 48.063 48.063 46.922 1.141 RESID 82 (G): H 7.559 7.559 7.637 -0.078 RESID 83 (E): N 121.706 121.706 122.267 -0.561 RESID 83 (E): HA 3.982 3.982 4.114 -0.132 RESID 83 (E): C 179.215 179.215 177.879 1.336 RESID 83 (E): CA 59.161 59.161 58.645 0.516 RESID 83 (E): CB 29.493 29.493 29.230 0.263 RESID 83 (E): H 7.536 7.536 7.932 -0.396 RESID 84 (L): N 118.455 118.455 119.596 -1.141 RESID 84 (L): HA 4.024 4.024 4.066 -0.042 RESID 84 (L): C 178.842 178.842 178.388 0.454 RESID 84 (L): CA 57.475 57.475 57.503 -0.028 RESID 84 (L): CB 42.487 42.487 42.275 0.212 RESID 84 (L): H 7.701 7.701 7.870 -0.169 RESID 85 (L): N 115.271 115.271 115.993 -0.722 RESID 85 (L): HA 3.776 3.776 4.274 -0.498 RESID 85 (L): C 177.773 177.773 177.512 0.261 RESID 85 (L): CA 56.375 56.375 55.307 1.068 RESID 85 (L): CB 43.893 43.893 43.016 0.877 RESID 85 (L): H 8.117 8.117 7.934 0.183 RESID 86 (G): N 107.216 107.216 106.352 0.864 RESID 86 (G): C 174.090 174.090 173.866 0.224 RESID 86 (G): CA 46.315 46.315 45.445 0.870 RESID 86 (G): H 7.983 7.983 7.925 0.058 RESID 87 (R): N 113.296 113.296 118.169 -4.873 RESID 87 (R): HA 4.654 4.654 4.700 -0.046 RESID 87 (R): C 174.720 174.720 175.033 -0.313 RESID 87 (R): CA 54.279 54.279 54.911 -0.632 RESID 87 (R): CB 34.395 34.395 32.796 1.599 RESID 87 (R): H 7.411 7.411 7.455 -0.044 RESID 88 (Q): N 115.575 115.575 120.242 -4.667 RESID 88 (Q): HA 4.053 4.053 4.326 -0.273 RESID 88 (Q): C 175.946 175.946 175.611 0.335 RESID 88 (Q): CA 57.412 57.412 57.494 -0.082 RESID 88 (Q): CB 29.790 29.790 29.615 0.175 RESID 88 (Q): H 8.653 8.653 8.740 -0.087 RESID 89 (S): N 110.451 110.451 110.547 -0.096 RESID 89 (S): HA 5.428 5.428 5.511 -0.083 RESID 89 (S): C 173.062 173.062 172.807 0.255 RESID 89 (S): CA 57.011 57.011 56.718 0.293 RESID 89 (S): CB 66.560 66.560 66.113 0.447 RESID 89 (S): H 7.625 7.625 7.727 -0.102 RESID 90 (F): N 115.159 115.159 115.949 -0.790 RESID 90 (F): HA 4.685 4.685 4.989 -0.304 RESID 90 (F): C 170.337 170.337 172.831 -2.494 RESID 90 (F): CA 57.198 57.198 57.324 -0.126 RESID 90 (F): CB 40.412 40.412 40.806 -0.395 RESID 90 (F): H 8.549 8.549 7.854 0.695 RESID 91 (S): N 113.637 113.637 113.664 -0.027 RESID 91 (S): HA 5.350 5.350 5.272 0.078 RESID 91 (S): C 178.100 178.100 176.108 1.992 RESID 91 (S): CA 54.748 54.748 55.855 -1.107 RESID 91 (S): CB 65.325 65.325 67.022 -1.697 RESID 91 (S): H 9.010 9.010 8.336 0.674 RESID 92 (V): N 120.560 120.560 121.738 -1.178 RESID 92 (V): HA 3.908 3.908 3.783 0.125 RESID 92 (V): C 175.704 175.704 176.926 -1.222 RESID 92 (V): CA 64.000 64.000 65.870 -1.870 RESID 92 (V): CB 30.800 30.800 31.774 -0.974 RESID 92 (V): H 8.948 8.948 8.676 0.272 RESID 93 (K): N 116.481 116.481 118.327 -1.846 RESID 93 (K): HA 3.947 3.947 4.255 -0.308 RESID 93 (K): C 177.088 177.088 175.938 1.150 RESID 93 (K): CA 57.699 57.699 56.917 0.782 RESID 93 (K): CB 32.258 32.258 32.768 -0.510 RESID 93 (K): H 8.086 8.086 7.829 0.257 RESID 94 (D): N 114.885 114.885 119.099 -4.214 RESID 94 (D): HA 4.942 4.942 5.026 -0.084 RESID 94 (D): C 173.021 173.021 174.978 -1.957 RESID 94 (D): CA 51.589 51.589 51.227 0.362 RESID 94 (D): CB 41.445 41.445 41.914 -0.469 RESID 94 (D): H 7.399 7.399 7.811 -0.412 RESID 95 (P): HA 4.418 4.418 4.259 0.159 RESID 95 (P): CA 63.647 63.647 63.350 0.297 RESID 95 (P): CB 32.760 32.760 32.228 0.532 RESID 96 (S): N 118.790 118.790 116.257 2.533 RESID 96 (S): HA 4.219 4.219 4.028 0.191 RESID 96 (S): C 173.615 173.615 173.819 -0.204 RESID 96 (S): CA 64.525 64.525 63.531 0.994 RESID 96 (S): CB 61.994 61.994 61.026 0.967 RESID 96 (S): H 8.052 8.052 8.315 -0.263 RESID 97 (P): HA 4.347 4.347 4.326 0.021 RESID 97 (P): CA 66.016 66.016 65.270 0.746 RESID 97 (P): CB 31.612 31.612 31.272 0.340 RESID 98 (L): N 117.938 117.938 119.852 -1.914 RESID 98 (L): HA 3.596 3.596 3.796 -0.200 RESID 98 (L): C 178.196 178.196 179.216 -1.020 RESID 98 (L): CA 57.284 57.284 57.807 -0.523 RESID 98 (L): CB 41.409 41.409 41.213 0.196 RESID 98 (L): H 7.076 7.076 7.645 -0.569 RESID 99 (Y): N 117.957 117.957 117.546 0.411 RESID 99 (Y): HA 4.150 4.150 4.123 0.027 RESID 99 (Y): C 178.767 178.767 178.528 0.239 RESID 99 (Y): CA 61.223 61.223 58.170 3.053 RESID 99 (Y): CB 37.038 37.038 36.948 0.090 RESID 99 (Y): H 7.547 7.547 7.679 -0.132 RESID 100 (D): N 119.536 119.536 119.889 -0.353 RESID 100 (D): HA 4.326 4.326 4.396 -0.070 RESID 100 (D): C 177.737 177.737 178.141 -0.404 RESID 100 (D): CA 57.875 57.875 57.336 0.539 RESID 100 (D): CB 41.141 41.141 40.950 0.190 RESID 100 (D): H 8.292 8.292 8.516 -0.224 RESID 101 (M): N 118.757 118.757 117.335 1.422 RESID 101 (M): HA 3.964 3.964 4.353 -0.389 RESID 101 (M): C 180.006 180.006 177.596 2.410 RESID 101 (M): CA 59.710 59.710 57.695 2.015 RESID 101 (M): CB 31.642 31.642 32.235 -0.593 RESID 101 (M): H 7.226 7.226 7.537 -0.311 RESID 102 (L): N 121.624 121.624 120.317 1.307 RESID 102 (L): HA 3.696 3.696 4.063 -0.367 RESID 102 (L): C 178.566 178.566 179.067 -0.501 RESID 102 (L): CA 58.927 58.927 57.264 1.663 RESID 102 (L): CB 41.485 41.485 41.481 0.004 RESID 102 (L): H 8.472 8.472 8.148 0.324 RESID 103 (R): N 117.111 117.111 118.169 -1.058 RESID 103 (R): HA 3.970 3.970 4.067 -0.097 RESID 103 (R): C 178.818 178.818 177.566 1.252 RESID 103 (R): CA 59.503 59.503 58.871 0.632 RESID 103 (R): CB 30.295 30.295 30.058 0.237 RESID 103 (R): H 7.932 7.932 8.311 -0.379 RESID 104 (K): N 114.172 114.172 116.156 -1.984 RESID 104 (K): HA 4.222 4.222 4.417 -0.195 RESID 104 (K): C 177.556 177.556 177.463 0.093 RESID 104 (K): CA 57.960 57.960 57.000 0.960 RESID 104 (K): CB 34.227 34.227 31.902 2.325 RESID 104 (K): H 7.157 7.157 7.922 -0.765 RESID 105 (N): N 114.145 114.145 117.197 -3.052 RESID 105 (N): HA 4.731 4.731 4.772 -0.041 RESID 105 (N): C 172.822 172.822 174.332 -1.510 RESID 105 (N): CA 54.843 54.843 54.919 -0.076 RESID 105 (N): CB 42.645 42.645 40.519 2.126 RESID 105 (N): H 7.665 7.665 7.862 -0.197 RESID 106 (L): N 118.600 118.600 121.306 -2.706 RESID 106 (L): HA 4.671 4.671 4.743 -0.072 RESID 106 (L): C 175.658 175.658 174.929 0.729 RESID 106 (L): CA 54.158 54.158 53.856 0.302 RESID 106 (L): CB 43.565 43.565 44.282 -0.717 RESID 106 (L): H 7.439 7.439 8.089 -0.650 RESID 107 (V): N 122.739 122.739 126.640 -3.901 RESID 107 (V): HA 4.208 4.208 4.167 0.041 RESID 107 (V): C 176.054 176.054 175.522 0.532 RESID 107 (V): CA 62.216 62.216 63.025 -0.809 RESID 107 (V): CB 33.580 33.580 32.452 1.129 RESID 107 (V): H 8.182 8.182 8.399 -0.217 RESID 108 (T): N 120.854 120.854 117.344 3.510 RESID 108 (T): HA 4.336 4.336 4.515 -0.179 RESID 108 (T): C 174.216 174.216 175.088 -0.872 RESID 108 (T): CA 62.726 62.726 60.296 2.430 RESID 108 (T): CB 70.080 70.080 70.374 -0.294 RESID 108 (T): H 8.524 8.524 7.841 0.683 RESID 109 (L): N 125.529 125.529 122.512 3.017 RESID 109 (L): HA 4.352 4.352 4.319 0.033 RESID 109 (L): C 176.523 176.523 176.672 -0.149 RESID 109 (L): CA 55.047 55.047 56.039 -0.992 RESID 109 (L): CB 42.590 42.590 41.059 1.531 RESID 109 (L): H 8.313 8.313 8.567 -0.254 RESID 110 (A): N 125.099 125.099 119.438 5.661 RESID 110 (A): HA 4.366 4.366 4.028 0.338 RESID 110 (A): C 176.847 176.847 176.413 0.434 RESID 110 (A): CA 52.628 52.628 52.815 -0.187 RESID 110 (A): CB 19.706 19.706 18.078 1.627 RESID 110 (A): H 8.257 8.257 7.859 0.398 N HA C CA CB H RESID 25 (N): 3.980 0.205 0.484 0.039 1.389 0.026 RESID 26 (Q): 1.032 -0.200 1.063 1.025 0.154 0.511 RESID 27 (V): -6.983 0.526 -0.844 -1.589 2.136 0.871 RESID 28 (R): -2.259 0.229 0.097 -0.861 3.749 0.462 RESID 29 (P): ----- 0.532 ----- -0.126 -0.350 ----- RESID 30 (K): 2.420 -0.014 -0.924 1.736 0.952 -0.105 RESID 31 (L): -3.499 -0.133 -1.655 0.469 0.020 -0.321 RESID 32 (P): ----- -0.148 ----- 1.240 0.265 ----- RESID 33 (L): -5.001 -0.210 -1.538 -0.564 0.827 -0.938 RESID 34 (L): 0.503 -0.488 -0.782 0.636 0.569 -0.459 RESID 35 (K): -4.728 -0.183 1.461 0.615 0.679 -0.162 RESID 36 (I): 0.783 -0.341 -1.300 1.313 0.868 -0.839 RESID 37 (L): -3.185 -0.385 0.712 -0.139 -2.078 0.081 RESID 38 (H): 0.757 0.469 2.034 -1.075 1.216 0.298 RESID 39 (A): 2.067 0.003 0.340 0.583 -0.367 -0.304 RESID 40 (A): -1.215 0.025 -1.691 -0.267 0.735 0.109 RESID 41 (G): -3.764 ----- 0.588 0.162 ----- -0.072 RESID 42 (A): 1.896 0.150 -1.207 1.718 -0.182 -0.194 RESID 43 (Q): -3.496 -0.087 -0.082 -0.693 3.389 -0.139 RESID 44 (G): 0.168 ----- 1.006 -0.848 ----- 0.869 RESID 45 (E): -4.669 0.254 -0.883 0.655 1.944 -0.029 RESID 46 (M): -2.258 0.762 0.235 0.004 2.460 -0.352 RESID 47 (F): -0.808 -0.004 0.705 1.895 5.580 -0.343 RESID 48 (T): -1.338 0.387 0.504 0.733 0.826 -0.233 RESID 49 (V): -0.469 -0.198 0.230 0.730 0.190 0.023 RESID 50 (K): 1.228 -0.064 1.665 1.440 1.156 -0.191 RESID 51 (E): -0.985 0.123 0.151 0.859 1.448 0.426 RESID 52 (V): 0.841 -0.254 -0.409 2.010 -0.175 -0.164 RESID 53 (M): -2.023 -0.006 1.089 -0.073 1.156 0.028 RESID 54 (H): -1.701 -0.038 1.670 -0.235 0.908 0.684 RESID 55 (Y): -0.075 -0.377 -0.158 2.894 1.971 1.064 RESID 56 (L): 0.395 -0.131 -0.614 1.058 1.425 1.073 RESID 57 (G): -2.038 ----- -0.125 -0.010 ----- -0.374 RESID 58 (Q): -2.824 -0.161 -0.310 0.147 0.506 -0.439 RESID 59 (Y): -1.216 -0.409 -1.255 0.379 -0.099 0.457 RESID 60 (I): -3.045 -0.302 -0.143 0.209 0.434 -1.058 RESID 61 (M): -3.721 0.224 2.264 -0.711 -0.711 -0.481 RESID 62 (V): 2.490 0.097 1.292 1.482 -0.041 0.706 RESID 63 (K): -1.142 -0.053 -0.955 0.652 -0.495 -0.182 RESID 64 (Q): 1.027 0.211 0.560 0.489 1.021 -0.295 RESID 65 (L): -1.997 0.114 0.504 0.642 0.258 1.005 RESID 66 (Y): -1.943 0.094 -0.909 1.256 -0.573 0.149 RESID 67 (D): 1.613 -0.481 -0.658 0.298 0.005 -0.180 RESID 68 (Q): 0.829 -0.348 -0.278 0.154 0.153 -0.209 RESID 69 (Q): -3.566 0.169 0.348 -0.566 0.567 0.491 RESID 70 (E): 4.878 -0.010 0.025 -0.845 -0.914 0.152 RESID 71 (Q): -4.763 0.540 -1.573 1.647 -0.074 -0.569 RESID 72 (H): -4.149 -0.054 -2.058 -1.279 1.779 -0.802 RESID 73 (M): -1.602 0.112 -0.095 -0.907 -0.909 0.002 RESID 74 (V): -5.570 -0.285 0.567 0.744 0.996 0.037 RESID 75 (Y): -1.316 -0.401 -0.700 1.068 1.518 -0.604 RESID 76 (C): -3.294 0.541 -1.798 -5.479 1.207 -0.558 RESID 77 (G): 3.341 ----- -0.658 0.629 ----- 0.981 RESID 78 (G): 2.156 ----- -1.481 1.554 ----- 0.329 RESID 79 (D): -1.480 0.333 -0.874 -1.655 4.308 0.035 RESID 80 (L): 4.142 0.028 0.804 0.514 0.195 -0.388 RESID 81 (L): -1.442 0.051 0.200 0.270 1.407 1.350 RESID 82 (G): 1.007 ----- 1.025 1.141 ----- -0.078 RESID 83 (E): -0.561 -0.132 1.336 0.516 0.263 -0.396 RESID 84 (L): -1.141 -0.042 0.454 -0.028 0.212 -0.169 RESID 85 (L): -0.722 -0.498 0.261 1.068 0.877 0.183 RESID 86 (G): 0.864 ----- 0.224 0.870 ----- 0.058 RESID 87 (R): -4.873 -0.046 -0.313 -0.632 1.599 -0.044 RESID 88 (Q): -4.667 -0.273 0.335 -0.082 0.175 -0.087 RESID 89 (S): -0.096 -0.083 0.255 0.293 0.447 -0.102 RESID 90 (F): -0.790 -0.304 -2.494 -0.126 -0.395 0.695 RESID 91 (S): -0.027 0.078 1.992 -1.107 -1.697 0.674 RESID 92 (V): -1.178 0.125 -1.222 -1.870 -0.974 0.272 RESID 93 (K): -1.846 -0.308 1.150 0.782 -0.510 0.257 RESID 94 (D): -4.214 -0.084 -1.957 0.362 -0.469 -0.412 RESID 95 (P): ----- 0.159 ----- 0.297 0.532 ----- RESID 96 (S): 2.533 0.191 -0.204 0.994 0.967 -0.263 RESID 97 (P): ----- 0.021 ----- 0.746 0.340 ----- RESID 98 (L): -1.914 -0.200 -1.020 -0.523 0.196 -0.569 RESID 99 (Y): 0.411 0.027 0.239 3.053 0.090 -0.132 RESID 100 (D): -0.353 -0.070 -0.404 0.539 0.190 -0.224 RESID 101 (M): 1.422 -0.389 2.410 2.015 -0.593 -0.311 RESID 102 (L): 1.307 -0.367 -0.501 1.663 0.004 0.324 RESID 103 (R): -1.058 -0.097 1.252 0.632 0.237 -0.379 RESID 104 (K): -1.984 -0.195 0.093 0.960 2.325 -0.765 RESID 105 (N): -3.052 -0.041 -1.510 -0.076 2.126 -0.197 RESID 106 (L): -2.706 -0.072 0.729 0.302 -0.717 -0.650 RESID 107 (V): -3.901 0.041 0.532 -0.809 1.129 -0.217 RESID 108 (T): 3.510 -0.179 -0.872 2.430 -0.294 0.683 RESID 109 (L): 3.017 0.033 -0.149 -0.992 1.531 -0.254 RESID 110 (A): 5.661 0.338 0.434 -0.187 1.627 0.398 DATA CS_STAT_INFO N RMS: 2.726 ppm Count: 83 Average Difference: 0.874 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 94 Average Difference: 0.010 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 83 Average Difference: 0.043 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 87 Average Difference: -0.308 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 80 Average Difference: -0.670 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 83 Average Difference: 0.009 +/- 0.496 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 119.385 1.283 RESID 24 (I): HA 4.147 4.147 3.432 0.715 RESID 24 (I): C 175.650 175.650 175.661 -0.011 RESID 24 (I): CA 61.342 61.342 63.348 -2.006 RESID 24 (I): CB 39.067 39.067 37.154 1.913 RESID 24 (I): H 8.119 8.119 8.299 -0.180 RESID 25 (N): N 122.032 122.032 116.616 5.416 RESID 25 (N): HA 4.704 4.704 4.356 0.348 RESID 25 (N): C 174.775 174.775 173.850 0.925 RESID 25 (N): CA 53.730 53.730 53.754 -0.024 RESID 25 (N): CB 39.406 39.406 37.492 1.915 RESID 25 (N): H 8.446 8.446 8.417 0.029 RESID 26 (Q): N 118.655 118.655 117.563 1.092 RESID 26 (Q): HA 4.587 4.587 4.584 0.003 RESID 26 (Q): C 175.291 175.291 174.055 1.236 RESID 26 (Q): CA 55.702 55.702 54.722 0.980 RESID 26 (Q): CB 32.258 32.258 31.677 0.581 RESID 26 (Q): H 8.215 8.215 7.757 0.458 RESID 27 (V): N 113.749 113.749 121.124 -7.375 RESID 27 (V): HA 4.867 4.867 4.372 0.495 RESID 27 (V): C 173.900 173.900 174.330 -0.430 RESID 27 (V): CA 59.116 59.116 59.330 -0.214 RESID 27 (V): CB 36.104 36.104 34.706 1.398 RESID 27 (V): H 9.417 9.417 8.627 0.790 RESID 28 (R): N 121.515 121.515 124.754 -3.239 RESID 28 (R): HA 5.457 5.457 5.300 0.157 RESID 28 (R): C 175.090 175.090 174.791 0.299 RESID 28 (R): CA 52.571 52.571 53.637 -1.066 RESID 28 (R): CB 33.674 33.674 29.741 3.933 RESID 28 (R): H 8.901 8.901 8.292 0.609 RESID 29 (P): HA 4.995 4.995 4.428 0.567 RESID 29 (P): CA 62.052 62.052 62.402 -0.350 RESID 29 (P): CB 32.261 32.261 32.349 -0.088 RESID 30 (K): N 121.291 121.291 119.477 1.814 RESID 30 (K): HA 4.201 4.201 4.155 0.046 RESID 30 (K): C 177.557 177.557 178.572 -1.015 RESID 30 (K): CA 57.722 57.722 56.332 1.390 RESID 30 (K): CB 33.995 33.995 33.402 0.593 RESID 30 (K): H 8.476 8.476 8.271 0.205 RESID 31 (L): N 121.578 121.578 123.798 -2.220 RESID 31 (L): HA 4.055 4.055 4.094 -0.039 RESID 31 (L): C 174.261 174.261 176.895 -2.634 RESID 31 (L): CA 60.196 60.196 59.910 0.286 RESID 31 (L): CB 39.850 39.850 39.447 0.403 RESID 31 (L): H 8.584 8.584 8.881 -0.297 RESID 32 (P): HA 4.133 4.133 4.197 -0.064 RESID 32 (P): CA 66.578 66.578 65.611 0.967 RESID 32 (P): CB 31.477 31.477 31.271 0.206 RESID 33 (L): N 113.190 113.190 118.500 -5.310 RESID 33 (L): HA 3.975 3.975 4.168 -0.193 RESID 33 (L): C 177.726 177.726 178.956 -1.230 RESID 33 (L): CA 56.140 56.140 56.972 -0.832 RESID 33 (L): CB 41.847 41.847 42.153 -0.306 RESID 33 (L): H 6.605 6.605 7.486 -0.881 RESID 34 (L): N 121.683 121.683 120.924 0.759 RESID 34 (L): HA 3.382 3.382 3.876 -0.494 RESID 34 (L): C 177.321 177.321 177.905 -0.584 RESID 34 (L): CA 58.237 58.237 57.450 0.786 RESID 34 (L): CB 41.911 41.911 41.386 0.525 RESID 34 (L): H 8.399 8.399 8.585 -0.186 RESID 35 (K): N 114.524 114.524 119.263 -4.739 RESID 35 (K): HA 3.793 3.793 3.977 -0.184 RESID 35 (K): C 180.207 180.207 178.753 1.454 RESID 35 (K): CA 60.071 60.071 59.482 0.589 RESID 35 (K): CB 32.469 32.469 31.806 0.663 RESID 35 (K): H 7.940 7.940 8.085 -0.145 RESID 36 (I): N 119.857 119.857 119.377 0.480 RESID 36 (I): HA 3.304 3.304 3.768 -0.464 RESID 36 (I): C 176.418 176.418 178.237 -1.819 RESID 36 (I): CA 64.480 64.480 63.690 0.790 RESID 36 (I): CB 37.604 37.604 36.798 0.806 RESID 36 (I): H 6.742 6.742 7.719 -0.977 RESID 37 (L): N 116.695 116.695 119.805 -3.110 RESID 37 (L): HA 3.522 3.522 3.882 -0.360 RESID 37 (L): C 180.263 180.263 179.520 0.743 RESID 37 (L): CA 58.280 58.280 58.396 -0.116 RESID 37 (L): CB 39.138 39.138 41.168 -2.030 RESID 37 (L): H 7.595 7.595 7.504 0.091 RESID 38 (H): N 117.829 117.829 117.165 0.664 RESID 38 (H): HA 4.682 4.682 4.212 0.470 RESID 38 (H): C 180.133 180.133 178.096 2.037 RESID 38 (H): CA 57.291 57.291 58.377 -1.086 RESID 38 (H): CB 31.411 31.411 30.192 1.219 RESID 38 (H): H 8.955 8.955 8.565 0.390 RESID 39 (A): N 124.006 124.006 122.100 1.906 RESID 39 (A): HA 4.246 4.246 4.210 0.036 RESID 39 (A): C 178.835 178.835 178.535 0.300 RESID 39 (A): CA 55.085 55.085 54.558 0.527 RESID 39 (A): CB 18.111 18.111 18.439 -0.329 RESID 39 (A): H 7.945 7.945 8.293 -0.348 RESID 40 (A): N 118.201 118.201 119.248 -1.047 RESID 40 (A): HA 4.421 4.421 4.372 0.049 RESID 40 (A): C 176.261 176.261 177.964 -1.703 RESID 40 (A): CA 52.136 52.136 52.415 -0.279 RESID 40 (A): CB 21.112 21.112 20.307 0.805 RESID 40 (A): H 7.665 7.665 7.619 0.046 RESID 41 (G): N 103.920 103.920 107.673 -3.753 RESID 41 (G): C 174.412 174.412 173.827 0.585 RESID 41 (G): CA 44.967 44.967 44.815 0.152 RESID 41 (G): H 7.683 7.683 7.754 -0.071 RESID 42 (A): N 123.582 123.582 122.062 1.520 RESID 42 (A): HA 3.635 3.635 3.635 0.000 RESID 42 (A): C 175.772 175.772 176.960 -1.188 RESID 42 (A): CA 52.680 52.680 51.003 1.677 RESID 42 (A): CB 19.356 19.356 19.549 -0.193 RESID 42 (A): H 7.578 7.578 7.759 -0.181 RESID 43 (Q): N 116.996 116.996 120.194 -3.198 RESID 43 (Q): HA 4.349 4.349 4.502 -0.153 RESID 43 (Q): C 175.528 175.528 175.565 -0.037 RESID 43 (Q): CA 54.651 54.651 54.552 0.099 RESID 43 (Q): CB 32.414 32.414 29.159 3.255 RESID 43 (Q): H 8.481 8.481 8.673 -0.192 RESID 44 (G): N 108.128 108.128 107.177 0.951 RESID 44 (G): C 173.892 173.892 172.982 0.910 RESID 44 (G): CA 44.698 44.698 45.297 -0.598 RESID 44 (G): H 8.510 8.510 7.718 0.792 RESID 45 (E): N 114.113 114.113 117.897 -3.784 RESID 45 (E): HA 4.608 4.608 4.407 0.201 RESID 45 (E): C 174.007 174.007 174.955 -0.948 RESID 45 (E): CA 56.829 56.829 56.521 0.308 RESID 45 (E): CB 33.051 33.051 31.020 2.031 RESID 45 (E): H 8.245 8.245 8.418 -0.173 RESID 46 (M): N 115.322 115.322 116.768 -1.446 RESID 46 (M): HA 5.051 5.051 4.487 0.564 RESID 46 (M): C 174.637 174.637 174.514 0.123 RESID 46 (M): CA 54.264 54.264 54.506 -0.242 RESID 46 (M): CB 35.854 35.854 33.912 1.942 RESID 46 (M): H 6.872 6.872 6.981 -0.109 RESID 47 (F): N 119.008 119.008 118.687 0.321 RESID 47 (F): HA 5.094 5.094 5.198 -0.104 RESID 47 (F): C 175.742 175.742 175.184 0.558 RESID 47 (F): CA 57.338 57.338 55.661 1.677 RESID 47 (F): CB 46.912 46.912 40.900 6.012 RESID 47 (F): H 8.623 8.623 8.763 -0.140 RESID 48 (T): N 110.544 110.544 112.397 -1.853 RESID 48 (T): HA 4.990 4.990 4.569 0.421 RESID 48 (T): C 176.666 176.666 176.147 0.519 RESID 48 (T): CA 61.095 61.095 60.276 0.819 RESID 48 (T): CB 71.136 71.136 70.006 1.130 RESID 48 (T): H 9.108 9.108 9.334 -0.226 RESID 49 (V): N 121.588 121.588 122.233 -0.645 RESID 49 (V): HA 3.381 3.381 3.575 -0.194 RESID 49 (V): C 177.726 177.726 177.499 0.227 RESID 49 (V): CA 68.241 68.241 67.396 0.845 RESID 49 (V): CB 31.555 31.555 31.516 0.039 RESID 49 (V): H 9.044 9.044 8.516 0.528 RESID 50 (K): N 118.341 118.341 116.543 1.798 RESID 50 (K): HA 3.959 3.959 4.118 -0.159 RESID 50 (K): C 180.060 180.060 178.360 1.700 RESID 50 (K): CA 60.356 60.356 58.860 1.496 RESID 50 (K): CB 32.839 32.839 31.890 0.949 RESID 50 (K): H 8.132 8.132 8.397 -0.265 RESID 51 (E): N 119.521 119.521 120.280 -0.759 RESID 51 (E): HA 4.046 4.046 3.974 0.072 RESID 51 (E): C 178.583 178.583 178.500 0.083 RESID 51 (E): CA 59.903 59.903 59.000 0.903 RESID 51 (E): CB 31.456 31.456 30.125 1.331 RESID 51 (E): H 7.877 7.877 7.445 0.432 RESID 52 (V): N 119.044 119.044 117.372 1.672 RESID 52 (V): HA 3.250 3.250 3.488 -0.238 RESID 52 (V): C 177.546 177.546 177.971 -0.425 RESID 52 (V): CA 67.901 67.901 65.813 2.088 RESID 52 (V): CB 31.377 31.377 31.650 -0.273 RESID 52 (V): H 8.245 8.245 8.411 -0.166 RESID 53 (M): N 114.669 114.669 116.187 -1.518 RESID 53 (M): HA 4.198 4.198 3.958 0.240 RESID 53 (M): C 178.699 178.699 177.139 1.560 RESID 53 (M): CA 57.748 57.748 58.396 -0.648 RESID 53 (M): CB 32.680 32.680 31.988 0.692 RESID 53 (M): H 8.188 8.188 8.055 0.133 RESID 54 (H): N 118.909 118.909 120.016 -1.107 RESID 54 (H): HA 4.117 4.117 4.156 -0.039 RESID 54 (H): C 178.675 178.675 176.867 1.808 RESID 54 (H): CA 60.272 60.272 60.481 -0.209 RESID 54 (H): CB 30.597 30.597 29.674 0.923 RESID 54 (H): H 8.091 8.091 7.604 0.487 RESID 55 (Y): N 116.769 116.769 116.966 -0.197 RESID 55 (Y): HA 3.852 3.852 4.225 -0.373 RESID 55 (Y): C 177.794 177.794 177.838 -0.044 RESID 55 (Y): CA 63.717 63.717 60.647 3.070 RESID 55 (Y): CB 39.129 39.129 37.100 2.029 RESID 55 (Y): H 8.468 8.468 7.285 1.183 RESID 56 (L): N 120.819 120.819 120.437 0.382 RESID 56 (L): HA 3.809 3.809 3.880 -0.071 RESID 56 (L): C 178.484 178.484 179.086 -0.602 RESID 56 (L): CA 58.622 58.622 57.628 0.994 RESID 56 (L): CB 42.581 42.581 41.106 1.475 RESID 56 (L): H 8.455 8.455 7.293 1.162 RESID 57 (G): N 104.896 104.896 106.783 -1.887 RESID 57 (G): C 175.647 175.647 175.749 -0.102 RESID 57 (G): CA 47.239 47.239 47.250 -0.011 RESID 57 (G): H 7.691 7.691 7.930 -0.239 RESID 58 (Q): N 119.080 119.080 121.859 -2.779 RESID 58 (Q): HA 3.812 3.812 3.986 -0.174 RESID 58 (Q): C 177.429 177.429 177.708 -0.279 RESID 58 (Q): CA 58.678 58.678 58.495 0.183 RESID 58 (Q): CB 28.875 28.875 28.413 0.462 RESID 58 (Q): H 7.704 7.704 7.984 -0.280 RESID 59 (Y): N 120.995 120.995 122.486 -1.491 RESID 59 (Y): HA 3.804 3.804 4.223 -0.419 RESID 59 (Y): C 176.215 176.215 177.475 -1.260 RESID 59 (Y): CA 62.565 62.565 62.088 0.477 RESID 59 (Y): CB 38.619 38.619 38.663 -0.044 RESID 59 (Y): H 8.500 8.500 8.153 0.347 RESID 60 (I): N 116.532 116.532 119.460 -2.928 RESID 60 (I): HA 3.303 3.303 3.721 -0.418 RESID 60 (I): C 177.952 177.952 178.422 -0.470 RESID 60 (I): CA 65.547 65.547 65.936 -0.389 RESID 60 (I): CB 38.431 38.431 37.969 0.462 RESID 60 (I): H 7.585 7.585 8.781 -1.196 RESID 61 (M): N 115.556 115.556 120.013 -4.457 RESID 61 (M): HA 4.547 4.547 4.307 0.240 RESID 61 (M): C 180.579 180.579 178.740 1.839 RESID 61 (M): CA 57.563 57.563 58.385 -0.822 RESID 61 (M): CB 31.473 31.473 31.930 -0.457 RESID 61 (M): H 7.707 7.707 8.144 -0.437 RESID 62 (V): N 120.872 120.872 118.907 1.965 RESID 62 (V): HA 3.828 3.828 3.834 -0.006 RESID 62 (V): C 178.786 178.786 177.708 1.078 RESID 62 (V): CA 66.112 66.112 64.943 1.169 RESID 62 (V): CB 31.991 31.991 31.827 0.164 RESID 62 (V): H 9.009 9.009 8.465 0.544 RESID 63 (K): N 116.652 116.652 117.725 -1.073 RESID 63 (K): HA 4.057 4.057 4.163 -0.106 RESID 63 (K): C 174.784 174.784 175.924 -1.140 RESID 63 (K): CA 56.083 56.083 55.778 0.305 RESID 63 (K): CB 31.461 31.461 32.316 -0.855 RESID 63 (K): H 7.812 7.812 8.161 -0.349 RESID 64 (Q): N 115.445 115.445 115.036 0.409 RESID 64 (Q): HA 3.606 3.606 4.036 -0.430 RESID 64 (Q): C 175.550 175.550 175.096 0.454 RESID 64 (Q): CA 56.979 56.979 56.439 0.540 RESID 64 (Q): CB 26.248 26.248 25.324 0.924 RESID 64 (Q): H 7.642 7.642 7.957 -0.315 RESID 65 (L): N 115.724 115.724 118.581 -2.857 RESID 65 (L): HA 4.457 4.457 4.520 -0.063 RESID 65 (L): C 175.979 175.979 175.627 0.352 RESID 65 (L): CA 54.654 54.654 54.273 0.381 RESID 65 (L): CB 41.950 41.950 41.754 0.196 RESID 65 (L): H 8.097 8.097 7.776 0.321 RESID 66 (Y): N 112.953 112.953 114.863 -1.910 RESID 66 (Y): HA 5.292 5.292 5.362 -0.070 RESID 66 (Y): C 173.941 173.941 174.051 -0.110 RESID 66 (Y): CA 54.629 54.629 53.834 0.795 RESID 66 (Y): CB 39.748 39.748 41.159 -1.411 RESID 66 (Y): H 6.856 6.856 7.013 -0.157 RESID 67 (D): N 122.196 122.196 121.333 0.863 RESID 67 (D): HA 4.438 4.438 4.723 -0.285 RESID 67 (D): C 176.779 176.779 177.125 -0.346 RESID 67 (D): CA 53.980 53.980 53.789 0.190 RESID 67 (D): CB 43.532 43.532 43.451 0.081 RESID 67 (D): H 8.324 8.324 8.294 0.030 RESID 68 (Q): N 123.042 123.042 123.914 -0.872 RESID 68 (Q): HA 3.886 3.886 4.008 -0.122 RESID 68 (Q): C 177.122 177.122 177.610 -0.488 RESID 68 (Q): CA 59.031 59.031 58.668 0.363 RESID 68 (Q): CB 29.087 29.087 28.431 0.656 RESID 68 (Q): H 8.563 8.563 8.800 -0.237 RESID 69 (Q): N 115.263 115.263 116.420 -1.157 RESID 69 (Q): HA 4.357 4.357 4.309 0.048 RESID 69 (Q): C 176.272 176.272 176.522 -0.250 RESID 69 (Q): CA 57.129 57.129 56.830 0.300 RESID 69 (Q): CB 30.124 30.124 29.770 0.354 RESID 69 (Q): H 8.356 8.356 8.366 -0.010 RESID 70 (E): N 122.549 122.549 119.525 3.024 RESID 70 (E): HA 4.519 4.519 4.501 0.018 RESID 70 (E): C 175.953 175.953 176.048 -0.095 RESID 70 (E): CA 54.957 54.957 55.364 -0.407 RESID 70 (E): CB 29.560 29.560 29.812 -0.252 RESID 70 (E): H 8.227 8.227 7.846 0.381 RESID 71 (Q): N 118.815 118.815 121.860 -3.045 RESID 71 (Q): HA 4.552 4.552 4.277 0.275 RESID 71 (Q): C 174.842 174.842 176.426 -1.584 RESID 71 (Q): CA 59.697 59.697 58.502 1.196 RESID 71 (Q): CB 27.930 27.930 28.589 -0.659 RESID 71 (Q): H 8.253 8.253 8.840 -0.587 RESID 72 (H): N 111.141 111.141 110.878 0.263 RESID 72 (H): HA 4.173 4.173 4.518 -0.345 RESID 72 (H): C 173.749 173.749 175.014 -1.265 RESID 72 (H): CA 56.259 56.259 55.671 0.588 RESID 72 (H): CB 31.072 31.072 29.576 1.496 RESID 72 (H): H 7.412 7.412 7.324 0.088 RESID 73 (M): N 119.350 119.350 120.473 -1.123 RESID 73 (M): HA 4.584 4.584 4.558 0.026 RESID 73 (M): C 174.311 174.311 174.888 -0.577 RESID 73 (M): CA 53.186 53.186 53.806 -0.620 RESID 73 (M): CB 31.731 31.731 31.724 0.007 RESID 73 (M): H 7.766 7.766 7.403 0.363 RESID 74 (V): N 122.542 122.542 124.372 -1.830 RESID 74 (V): HA 3.948 3.948 4.309 -0.361 RESID 74 (V): C 174.756 174.756 174.693 0.063 RESID 74 (V): CA 61.622 61.622 61.331 0.291 RESID 74 (V): CB 32.814 32.814 32.175 0.639 RESID 74 (V): H 8.456 8.456 8.443 0.013 RESID 75 (Y): N 125.680 125.680 125.789 -0.109 RESID 75 (Y): HA 4.759 4.759 5.225 -0.466 RESID 75 (Y): C 174.923 174.923 175.461 -0.538 RESID 75 (Y): CA 57.812 57.812 57.208 0.604 RESID 75 (Y): CB 38.849 38.849 38.454 0.395 RESID 75 (Y): H 8.213 8.213 8.987 -0.774 RESID 76 (C): N 116.702 116.702 120.576 -3.874 RESID 76 (C): HA 4.739 4.739 4.557 0.182 RESID 76 (C): C 174.231 174.231 175.244 -1.013 RESID 76 (C): CA 56.103 56.103 59.224 -3.121 RESID 76 (C): CB 29.697 29.697 28.044 1.653 RESID 76 (C): H 8.307 8.307 8.623 -0.316 RESID 77 (G): N 111.569 111.569 109.217 2.352 RESID 77 (G): C 174.662 174.662 174.751 -0.089 RESID 77 (G): CA 47.149 47.149 46.574 0.575 RESID 77 (G): H 8.484 8.484 7.854 0.630 RESID 78 (G): N 113.022 113.022 113.293 -0.271 RESID 78 (G): C 172.811 172.811 174.245 -1.434 RESID 78 (G): CA 45.760 45.760 44.845 0.915 RESID 78 (G): H 8.889 8.889 8.577 0.312 RESID 79 (D): N 119.431 119.431 120.789 -1.358 RESID 79 (D): HA 4.888 4.888 5.183 -0.295 RESID 79 (D): C 176.302 176.302 176.202 0.100 RESID 79 (D): CA 53.093 53.093 53.096 -0.003 RESID 79 (D): CB 47.264 47.264 42.617 4.647 RESID 79 (D): H 7.789 7.789 7.891 -0.102 RESID 80 (L): N 128.421 128.421 124.155 4.266 RESID 80 (L): HA 4.064 4.064 4.209 -0.145 RESID 80 (L): C 179.059 179.059 178.332 0.727 RESID 80 (L): CA 58.803 58.803 57.969 0.834 RESID 80 (L): CB 42.403 42.403 42.010 0.393 RESID 80 (L): H 8.549 8.549 9.006 -0.457 RESID 81 (L): N 118.633 118.633 119.442 -0.809 RESID 81 (L): HA 3.867 3.867 3.963 -0.096 RESID 81 (L): C 178.542 178.542 178.073 0.469 RESID 81 (L): CA 58.771 58.771 57.853 0.918 RESID 81 (L): CB 42.649 42.649 41.080 1.569 RESID 81 (L): H 9.973 9.973 7.819 2.154 RESID 82 (G): N 105.564 105.564 105.937 -0.373 RESID 82 (G): C 176.907 176.907 175.724 1.183 RESID 82 (G): CA 48.063 48.063 47.023 1.040 RESID 82 (G): H 7.559 7.559 7.680 -0.121 RESID 83 (E): N 121.706 121.706 122.626 -0.920 RESID 83 (E): HA 3.982 3.982 4.081 -0.099 RESID 83 (E): C 179.215 179.215 178.773 0.442 RESID 83 (E): CA 59.161 59.161 58.900 0.261 RESID 83 (E): CB 29.493 29.493 29.597 -0.104 RESID 83 (E): H 7.536 7.536 8.141 -0.605 RESID 84 (L): N 118.455 118.455 120.716 -2.261 RESID 84 (L): HA 4.024 4.024 4.138 -0.114 RESID 84 (L): C 178.842 178.842 178.304 0.538 RESID 84 (L): CA 57.475 57.475 56.877 0.598 RESID 84 (L): CB 42.487 42.487 42.049 0.438 RESID 84 (L): H 7.701 7.701 8.087 -0.386 RESID 85 (L): N 115.271 115.271 118.461 -3.190 RESID 85 (L): HA 3.776 3.776 3.889 -0.113 RESID 85 (L): C 177.773 177.773 178.046 -0.273 RESID 85 (L): CA 56.375 56.375 57.216 -0.841 RESID 85 (L): CB 43.893 43.893 42.394 1.499 RESID 85 (L): H 8.117 8.117 8.336 -0.219 RESID 86 (G): N 107.216 107.216 104.357 2.859 RESID 86 (G): C 174.090 174.090 173.913 0.177 RESID 86 (G): CA 46.315 46.315 45.383 0.932 RESID 86 (G): H 7.983 7.983 8.222 -0.239 RESID 87 (R): N 113.296 113.296 118.237 -4.941 RESID 87 (R): HA 4.654 4.654 4.719 -0.065 RESID 87 (R): C 174.720 174.720 175.224 -0.504 RESID 87 (R): CA 54.279 54.279 53.730 0.549 RESID 87 (R): CB 34.395 34.395 31.630 2.765 RESID 87 (R): H 7.411 7.411 7.569 -0.158 RESID 88 (Q): N 115.575 115.575 121.038 -5.463 RESID 88 (Q): HA 4.053 4.053 4.212 -0.159 RESID 88 (Q): C 175.946 175.946 175.149 0.797 RESID 88 (Q): CA 57.412 57.412 57.425 -0.013 RESID 88 (Q): CB 29.790 29.790 29.109 0.681 RESID 88 (Q): H 8.653 8.653 8.824 -0.171 RESID 89 (S): N 110.451 110.451 112.642 -2.191 RESID 89 (S): HA 5.428 5.428 5.172 0.256 RESID 89 (S): C 173.062 173.062 173.086 -0.024 RESID 89 (S): CA 57.011 57.011 56.942 0.069 RESID 89 (S): CB 66.560 66.560 65.632 0.928 RESID 89 (S): H 7.625 7.625 7.586 0.039 RESID 90 (F): N 115.159 115.159 115.914 -0.755 RESID 90 (F): HA 4.685 4.685 4.947 -0.262 RESID 90 (F): C 170.337 170.337 172.433 -2.096 RESID 90 (F): CA 57.198 57.198 56.760 0.439 RESID 90 (F): CB 40.412 40.412 39.878 0.534 RESID 90 (F): H 8.549 8.549 7.772 0.777 RESID 91 (S): N 113.637 113.637 114.501 -0.864 RESID 91 (S): HA 5.350 5.350 5.223 0.127 RESID 91 (S): C 178.100 178.100 176.397 1.703 RESID 91 (S): CA 54.748 54.748 54.572 0.176 RESID 91 (S): CB 65.325 65.325 65.886 -0.561 RESID 91 (S): H 9.010 9.010 8.391 0.619 RESID 92 (V): N 120.560 120.560 122.459 -1.899 RESID 92 (V): HA 3.908 3.908 4.050 -0.142 RESID 92 (V): C 175.704 175.704 176.085 -0.381 RESID 92 (V): CA 64.000 64.000 64.993 -0.993 RESID 92 (V): CB 30.800 30.800 31.660 -0.861 RESID 92 (V): H 8.948 8.948 8.636 0.312 RESID 93 (K): N 116.481 116.481 119.354 -2.873 RESID 93 (K): HA 3.947 3.947 4.322 -0.375 RESID 93 (K): C 177.088 177.088 175.928 1.160 RESID 93 (K): CA 57.699 57.699 56.665 1.034 RESID 93 (K): CB 32.258 32.258 33.094 -0.836 RESID 93 (K): H 8.086 8.086 7.738 0.348 RESID 94 (D): N 114.885 114.885 119.227 -4.342 RESID 94 (D): HA 4.942 4.942 5.076 -0.134 RESID 94 (D): C 173.021 173.021 175.091 -2.070 RESID 94 (D): CA 51.589 51.589 51.458 0.131 RESID 94 (D): CB 41.445 41.445 41.824 -0.379 RESID 94 (D): H 7.399 7.399 7.798 -0.399 RESID 95 (P): HA 4.418 4.418 4.708 -0.290 RESID 95 (P): CA 63.647 63.647 63.723 -0.076 RESID 95 (P): CB 32.760 32.760 32.781 -0.021 RESID 96 (S): N 118.790 118.790 116.348 2.442 RESID 96 (S): HA 4.219 4.219 4.283 -0.064 RESID 96 (S): C 173.615 173.615 174.003 -0.388 RESID 96 (S): CA 64.525 64.525 63.634 0.891 RESID 96 (S): CB 61.994 61.994 60.831 1.163 RESID 96 (S): H 8.052 8.052 8.577 -0.525 RESID 97 (P): HA 4.347 4.347 4.305 0.042 RESID 97 (P): CA 66.016 66.016 65.562 0.454 RESID 97 (P): CB 31.612 31.612 31.333 0.279 RESID 98 (L): N 117.938 117.938 118.681 -0.743 RESID 98 (L): HA 3.596 3.596 3.758 -0.162 RESID 98 (L): C 178.196 178.196 177.997 0.199 RESID 98 (L): CA 57.284 57.284 58.241 -0.957 RESID 98 (L): CB 41.409 41.409 40.808 0.601 RESID 98 (L): H 7.076 7.076 7.661 -0.585 RESID 99 (Y): N 117.957 117.957 118.543 -0.586 RESID 99 (Y): HA 4.150 4.150 4.038 0.112 RESID 99 (Y): C 178.767 178.767 177.903 0.864 RESID 99 (Y): CA 61.223 61.223 62.603 -1.380 RESID 99 (Y): CB 37.038 37.038 37.835 -0.797 RESID 99 (Y): H 7.547 7.547 7.573 -0.026 RESID 100 (D): N 119.536 119.536 120.323 -0.787 RESID 100 (D): HA 4.326 4.326 4.344 -0.018 RESID 100 (D): C 177.737 177.737 178.169 -0.432 RESID 100 (D): CA 57.875 57.875 57.129 0.746 RESID 100 (D): CB 41.141 41.141 40.749 0.391 RESID 100 (D): H 8.292 8.292 8.463 -0.171 RESID 101 (M): N 118.757 118.757 117.258 1.499 RESID 101 (M): HA 3.964 3.964 4.354 -0.390 RESID 101 (M): C 180.006 180.006 176.961 3.045 RESID 101 (M): CA 59.710 59.710 57.408 2.302 RESID 101 (M): CB 31.642 31.642 32.273 -0.631 RESID 101 (M): H 7.226 7.226 7.616 -0.390 RESID 102 (L): N 121.624 121.624 119.383 2.241 RESID 102 (L): HA 3.696 3.696 4.118 -0.422 RESID 102 (L): C 178.566 178.566 179.082 -0.516 RESID 102 (L): CA 58.927 58.927 56.978 1.949 RESID 102 (L): CB 41.485 41.485 41.714 -0.229 RESID 102 (L): H 8.472 8.472 7.777 0.695 RESID 103 (R): N 117.111 117.111 119.747 -2.636 RESID 103 (R): HA 3.970 3.970 4.084 -0.114 RESID 103 (R): C 178.818 178.818 177.720 1.098 RESID 103 (R): CA 59.503 59.503 58.585 0.918 RESID 103 (R): CB 30.295 30.295 29.640 0.655 RESID 103 (R): H 7.932 7.932 8.772 -0.840 RESID 104 (K): N 114.172 114.172 115.905 -1.733 RESID 104 (K): HA 4.222 4.222 4.338 -0.116 RESID 104 (K): C 177.556 177.556 177.692 -0.136 RESID 104 (K): CA 57.960 57.960 56.709 1.251 RESID 104 (K): CB 34.227 34.227 32.430 1.797 RESID 104 (K): H 7.157 7.157 7.988 -0.831 RESID 105 (N): N 114.145 114.145 116.769 -2.624 RESID 105 (N): HA 4.731 4.731 4.818 -0.087 RESID 105 (N): C 172.822 172.822 174.843 -2.021 RESID 105 (N): CA 54.843 54.843 54.490 0.353 RESID 105 (N): CB 42.645 42.645 40.955 1.690 RESID 105 (N): H 7.665 7.665 7.994 -0.329 RESID 106 (L): N 118.600 118.600 121.937 -3.337 RESID 106 (L): HA 4.671 4.671 4.665 0.006 RESID 106 (L): C 175.658 175.658 174.598 1.060 RESID 106 (L): CA 54.158 54.158 54.268 -0.110 RESID 106 (L): CB 43.565 43.565 43.840 -0.275 RESID 106 (L): H 7.439 7.439 8.158 -0.719 RESID 107 (V): N 122.739 122.739 125.200 -2.461 RESID 107 (V): HA 4.208 4.208 4.366 -0.158 RESID 107 (V): C 176.054 176.054 175.366 0.688 RESID 107 (V): CA 62.216 62.216 61.407 0.809 RESID 107 (V): CB 33.580 33.580 34.169 -0.589 RESID 107 (V): H 8.182 8.182 8.237 -0.055 RESID 108 (T): N 120.854 120.854 120.497 0.357 RESID 108 (T): HA 4.336 4.336 4.505 -0.169 RESID 108 (T): C 174.216 174.216 174.231 -0.015 RESID 108 (T): CA 62.726 62.726 60.630 2.096 RESID 108 (T): CB 70.080 70.080 69.840 0.240 RESID 108 (T): H 8.524 8.524 8.116 0.408 RESID 109 (L): N 125.529 125.529 122.582 2.947 RESID 109 (L): HA 4.352 4.352 4.405 -0.053 RESID 109 (L): C 176.523 176.523 176.096 0.427 RESID 109 (L): CA 55.047 55.047 55.286 -0.239 RESID 109 (L): CB 42.590 42.590 42.412 0.178 RESID 109 (L): H 8.313 8.313 8.328 -0.015 RESID 110 (A): N 125.099 125.099 126.826 -1.727 RESID 110 (A): HA 4.366 4.366 4.582 -0.216 RESID 110 (A): C 176.847 176.847 176.555 0.292 RESID 110 (A): CA 52.628 52.628 51.910 0.718 RESID 110 (A): CB 19.706 19.706 19.950 -0.244 RESID 110 (A): H 8.257 8.257 8.133 0.124 N HA C CA CB H RESID 25 (N): 5.416 0.348 0.925 -0.024 1.915 0.029 RESID 26 (Q): 1.092 0.003 1.236 0.980 0.581 0.458 RESID 27 (V): -7.375 0.495 -0.430 -0.214 1.398 0.790 RESID 28 (R): -3.239 0.157 0.299 -1.066 3.933 0.609 RESID 29 (P): ----- 0.567 ----- -0.350 -0.088 ----- RESID 30 (K): 1.814 0.046 -1.015 1.390 0.593 0.205 RESID 31 (L): -2.220 -0.039 -2.634 0.286 0.403 -0.297 RESID 32 (P): ----- -0.064 ----- 0.967 0.206 ----- RESID 33 (L): -5.310 -0.193 -1.230 -0.832 -0.306 -0.881 RESID 34 (L): 0.759 -0.494 -0.584 0.786 0.525 -0.186 RESID 35 (K): -4.739 -0.184 1.454 0.589 0.663 -0.145 RESID 36 (I): 0.480 -0.464 -1.819 0.790 0.806 -0.977 RESID 37 (L): -3.110 -0.360 0.743 -0.116 -2.030 0.091 RESID 38 (H): 0.664 0.470 2.037 -1.086 1.219 0.390 RESID 39 (A): 1.906 0.036 0.300 0.527 -0.329 -0.348 RESID 40 (A): -1.047 0.049 -1.703 -0.279 0.805 0.046 RESID 41 (G): -3.753 ----- 0.585 0.152 ----- -0.071 RESID 42 (A): 1.520 0.000 -1.188 1.677 -0.193 -0.181 RESID 43 (Q): -3.198 -0.153 -0.037 0.099 3.255 -0.192 RESID 44 (G): 0.951 ----- 0.910 -0.598 ----- 0.792 RESID 45 (E): -3.784 0.201 -0.948 0.308 2.031 -0.173 RESID 46 (M): -1.446 0.564 0.123 -0.242 1.942 -0.109 RESID 47 (F): 0.321 -0.104 0.558 1.677 6.012 -0.140 RESID 48 (T): -1.853 0.421 0.519 0.819 1.130 -0.226 RESID 49 (V): -0.645 -0.194 0.227 0.845 0.039 0.528 RESID 50 (K): 1.798 -0.159 1.700 1.496 0.949 -0.265 RESID 51 (E): -0.759 0.072 0.083 0.903 1.331 0.432 RESID 52 (V): 1.672 -0.238 -0.425 2.088 -0.273 -0.166 RESID 53 (M): -1.518 0.240 1.560 -0.648 0.692 0.133 RESID 54 (H): -1.107 -0.039 1.808 -0.209 0.923 0.487 RESID 55 (Y): -0.197 -0.373 -0.044 3.070 2.029 1.183 RESID 56 (L): 0.382 -0.071 -0.602 0.994 1.475 1.162 RESID 57 (G): -1.887 ----- -0.102 -0.011 ----- -0.239 RESID 58 (Q): -2.779 -0.174 -0.279 0.183 0.462 -0.280 RESID 59 (Y): -1.491 -0.419 -1.260 0.477 -0.044 0.347 RESID 60 (I): -2.928 -0.418 -0.470 -0.389 0.462 -1.196 RESID 61 (M): -4.457 0.240 1.839 -0.822 -0.457 -0.437 RESID 62 (V): 1.965 -0.006 1.078 1.169 0.164 0.544 RESID 63 (K): -1.073 -0.106 -1.140 0.305 -0.855 -0.349 RESID 64 (Q): 0.409 -0.430 0.454 0.540 0.924 -0.315 RESID 65 (L): -2.857 -0.063 0.352 0.381 0.196 0.321 RESID 66 (Y): -1.910 -0.070 -0.110 0.795 -1.411 -0.157 RESID 67 (D): 0.863 -0.285 -0.346 0.190 0.081 0.030 RESID 68 (Q): -0.872 -0.122 -0.488 0.363 0.656 -0.237 RESID 69 (Q): -1.157 0.048 -0.250 0.300 0.354 -0.010 RESID 70 (E): 3.024 0.018 -0.095 -0.407 -0.252 0.381 RESID 71 (Q): -3.045 0.275 -1.584 1.196 -0.659 -0.587 RESID 72 (H): 0.263 -0.345 -1.265 0.588 1.496 0.088 RESID 73 (M): -1.123 0.026 -0.577 -0.620 0.007 0.363 RESID 74 (V): -1.830 -0.361 0.063 0.291 0.639 0.013 RESID 75 (Y): -0.109 -0.466 -0.538 0.604 0.395 -0.774 RESID 76 (C): -3.874 0.182 -1.013 -3.121 1.653 -0.316 RESID 77 (G): 2.352 ----- -0.089 0.575 ----- 0.630 RESID 78 (G): -0.271 ----- -1.434 0.915 ----- 0.312 RESID 79 (D): -1.358 -0.295 0.100 -0.003 4.647 -0.102 RESID 80 (L): 4.266 -0.145 0.727 0.834 0.393 -0.457 RESID 81 (L): -0.809 -0.096 0.469 0.918 1.569 2.154 RESID 82 (G): -0.373 ----- 1.183 1.040 ----- -0.121 RESID 83 (E): -0.920 -0.099 0.442 0.261 -0.104 -0.605 RESID 84 (L): -2.261 -0.114 0.538 0.598 0.438 -0.386 RESID 85 (L): -3.190 -0.113 -0.273 -0.841 1.499 -0.219 RESID 86 (G): 2.859 ----- 0.177 0.932 ----- -0.239 RESID 87 (R): -4.941 -0.065 -0.504 0.549 2.765 -0.158 RESID 88 (Q): -5.463 -0.159 0.797 -0.013 0.681 -0.171 RESID 89 (S): -2.191 0.256 -0.024 0.069 0.928 0.039 RESID 90 (F): -0.755 -0.262 -2.096 0.439 0.534 0.777 RESID 91 (S): -0.864 0.127 1.703 0.176 -0.561 0.619 RESID 92 (V): -1.899 -0.142 -0.381 -0.993 -0.861 0.312 RESID 93 (K): -2.873 -0.375 1.160 1.034 -0.836 0.348 RESID 94 (D): -4.342 -0.134 -2.070 0.131 -0.379 -0.399 RESID 95 (P): ----- -0.290 ----- -0.076 -0.021 ----- RESID 96 (S): 2.442 -0.064 -0.388 0.891 1.163 -0.525 RESID 97 (P): ----- 0.042 ----- 0.454 0.279 ----- RESID 98 (L): -0.743 -0.162 0.199 -0.957 0.601 -0.585 RESID 99 (Y): -0.586 0.112 0.864 -1.380 -0.797 -0.026 RESID 100 (D): -0.787 -0.018 -0.432 0.746 0.391 -0.171 RESID 101 (M): 1.499 -0.390 3.045 2.302 -0.631 -0.390 RESID 102 (L): 2.241 -0.422 -0.516 1.949 -0.229 0.695 RESID 103 (R): -2.636 -0.114 1.098 0.918 0.655 -0.840 RESID 104 (K): -1.733 -0.116 -0.136 1.251 1.797 -0.831 RESID 105 (N): -2.624 -0.087 -2.021 0.353 1.690 -0.329 RESID 106 (L): -3.337 0.006 1.060 -0.110 -0.275 -0.719 RESID 107 (V): -2.461 -0.158 0.688 0.809 -0.589 -0.055 RESID 108 (T): 0.357 -0.169 -0.015 2.096 0.240 0.408 RESID 109 (L): 2.947 -0.053 0.427 -0.239 0.178 -0.015 RESID 110 (A): -1.727 -0.216 0.292 0.718 -0.244 0.124 DATA CS_STAT_INFO N RMS: 2.532 ppm Count: 83 Average Difference: 0.967 +/- 2.354 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 94 Average Difference: 0.042 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 83 Average Difference: -0.015 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 87 Average Difference: -0.358 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 80 Average Difference: -0.653 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 83 Average Difference: 0.011 +/- 0.525 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 120.875 -0.207 RESID 24 (I): HA 4.147 4.147 4.359 -0.212 RESID 24 (I): C 175.650 175.650 175.258 0.392 RESID 24 (I): CA 61.342 61.342 61.256 0.086 RESID 24 (I): CB 39.067 39.067 39.324 -0.257 RESID 24 (I): H 8.119 8.119 8.424 -0.305 RESID 25 (N): N 122.032 122.032 121.932 0.100 RESID 25 (N): HA 4.704 4.704 4.862 -0.158 RESID 25 (N): C 174.775 174.775 174.195 0.580 RESID 25 (N): CA 53.730 53.730 52.823 0.907 RESID 25 (N): CB 39.406 39.406 38.738 0.668 RESID 25 (N): H 8.446 8.446 8.622 -0.176 RESID 26 (Q): N 118.655 118.655 118.516 0.139 RESID 26 (Q): HA 4.587 4.587 4.680 -0.093 RESID 26 (Q): C 175.291 175.291 174.565 0.726 RESID 26 (Q): CA 55.702 55.702 54.261 1.441 RESID 26 (Q): CB 32.258 32.258 31.595 0.663 RESID 26 (Q): H 8.215 8.215 7.602 0.613 RESID 27 (V): N 113.749 113.749 120.913 -7.164 RESID 27 (V): HA 4.867 4.867 4.294 0.573 RESID 27 (V): C 173.900 173.900 174.998 -1.098 RESID 27 (V): CA 59.116 59.116 60.414 -1.298 RESID 27 (V): CB 36.104 36.104 33.609 2.495 RESID 27 (V): H 9.417 9.417 8.373 1.044 RESID 28 (R): N 121.515 121.515 124.853 -3.338 RESID 28 (R): HA 5.457 5.457 5.221 0.236 RESID 28 (R): C 175.090 175.090 175.172 -0.082 RESID 28 (R): CA 52.571 52.571 53.648 -1.077 RESID 28 (R): CB 33.674 33.674 30.097 3.577 RESID 28 (R): H 8.901 8.901 8.414 0.487 RESID 29 (P): HA 4.995 4.995 4.638 0.357 RESID 29 (P): CA 62.052 62.052 62.045 0.007 RESID 29 (P): CB 32.261 32.261 33.117 -0.856 RESID 30 (K): N 121.291 121.291 118.909 2.382 RESID 30 (K): HA 4.201 4.201 4.180 0.021 RESID 30 (K): C 177.557 177.557 178.718 -1.161 RESID 30 (K): CA 57.722 57.722 56.305 1.417 RESID 30 (K): CB 33.995 33.995 33.848 0.147 RESID 30 (K): H 8.476 8.476 8.044 0.432 RESID 31 (L): N 121.578 121.578 123.849 -2.271 RESID 31 (L): HA 4.055 4.055 4.147 -0.092 RESID 31 (L): C 174.261 174.261 175.818 -1.557 RESID 31 (L): CA 60.196 60.196 59.571 0.625 RESID 31 (L): CB 39.850 39.850 39.591 0.259 RESID 31 (L): H 8.584 8.584 8.935 -0.351 RESID 32 (P): HA 4.133 4.133 4.153 -0.020 RESID 32 (P): CA 66.578 66.578 65.908 0.670 RESID 32 (P): CB 31.477 31.477 30.962 0.515 RESID 33 (L): N 113.190 113.190 119.324 -6.134 RESID 33 (L): HA 3.975 3.975 3.918 0.057 RESID 33 (L): C 177.726 177.726 178.707 -0.981 RESID 33 (L): CA 56.140 56.140 57.798 -1.658 RESID 33 (L): CB 41.847 41.847 41.723 0.124 RESID 33 (L): H 6.605 6.605 7.483 -0.878 RESID 34 (L): N 121.683 121.683 119.830 1.853 RESID 34 (L): HA 3.382 3.382 3.883 -0.501 RESID 34 (L): C 177.321 177.321 178.670 -1.349 RESID 34 (L): CA 58.237 58.237 58.039 0.198 RESID 34 (L): CB 41.911 41.911 40.913 0.998 RESID 34 (L): H 8.399 8.399 8.330 0.069 RESID 35 (K): N 114.524 114.524 119.529 -5.005 RESID 35 (K): HA 3.793 3.793 4.011 -0.218 RESID 35 (K): C 180.207 180.207 179.119 1.088 RESID 35 (K): CA 60.071 60.071 59.572 0.499 RESID 35 (K): CB 32.469 32.469 32.153 0.316 RESID 35 (K): H 7.940 7.940 8.308 -0.368 RESID 36 (I): N 119.857 119.857 120.333 -0.476 RESID 36 (I): HA 3.304 3.304 3.440 -0.136 RESID 36 (I): C 176.418 176.418 177.880 -1.462 RESID 36 (I): CA 64.480 64.480 65.462 -0.982 RESID 36 (I): CB 37.604 37.604 37.605 -0.001 RESID 36 (I): H 6.742 6.742 7.509 -0.767 RESID 37 (L): N 116.695 116.695 119.232 -2.537 RESID 37 (L): HA 3.522 3.522 3.894 -0.372 RESID 37 (L): C 180.263 180.263 179.407 0.856 RESID 37 (L): CA 58.280 58.280 57.980 0.300 RESID 37 (L): CB 39.138 39.138 40.763 -1.625 RESID 37 (L): H 7.595 7.595 8.100 -0.505 RESID 38 (H): N 117.829 117.829 118.002 -0.173 RESID 38 (H): HA 4.682 4.682 4.237 0.445 RESID 38 (H): C 180.133 180.133 178.002 2.131 RESID 38 (H): CA 57.291 57.291 58.655 -1.364 RESID 38 (H): CB 31.411 31.411 30.262 1.149 RESID 38 (H): H 8.955 8.955 8.681 0.274 RESID 39 (A): N 124.006 124.006 121.842 2.164 RESID 39 (A): HA 4.246 4.246 4.232 0.014 RESID 39 (A): C 178.835 178.835 178.530 0.305 RESID 39 (A): CA 55.085 55.085 54.489 0.596 RESID 39 (A): CB 18.111 18.111 18.460 -0.349 RESID 39 (A): H 7.945 7.945 8.313 -0.368 RESID 40 (A): N 118.201 118.201 119.240 -1.039 RESID 40 (A): HA 4.421 4.421 4.390 0.031 RESID 40 (A): C 176.261 176.261 178.067 -1.806 RESID 40 (A): CA 52.136 52.136 52.569 -0.433 RESID 40 (A): CB 21.112 21.112 20.212 0.900 RESID 40 (A): H 7.665 7.665 7.608 0.057 RESID 41 (G): N 103.920 103.920 107.299 -3.379 RESID 41 (G): C 174.412 174.412 174.297 0.115 RESID 41 (G): CA 44.967 44.967 44.645 0.322 RESID 41 (G): H 7.683 7.683 7.684 -0.001 RESID 42 (A): N 123.582 123.582 121.916 1.666 RESID 42 (A): HA 3.635 3.635 3.313 0.322 RESID 42 (A): C 175.772 175.772 177.140 -1.368 RESID 42 (A): CA 52.680 52.680 51.937 0.743 RESID 42 (A): CB 19.356 19.356 18.799 0.557 RESID 42 (A): H 7.578 7.578 7.528 0.050 RESID 43 (Q): N 116.996 116.996 124.294 -7.298 RESID 43 (Q): HA 4.349 4.349 4.452 -0.103 RESID 43 (Q): C 175.528 175.528 175.639 -0.111 RESID 43 (Q): CA 54.651 54.651 55.516 -0.865 RESID 43 (Q): CB 32.414 32.414 29.174 3.240 RESID 43 (Q): H 8.481 8.481 8.352 0.129 RESID 44 (G): N 108.128 108.128 106.576 1.552 RESID 44 (G): C 173.892 173.892 172.454 1.438 RESID 44 (G): CA 44.698 44.698 45.445 -0.747 RESID 44 (G): H 8.510 8.510 7.789 0.721 RESID 45 (E): N 114.113 114.113 119.260 -5.147 RESID 45 (E): HA 4.608 4.608 4.471 0.137 RESID 45 (E): C 174.007 174.007 174.498 -0.491 RESID 45 (E): CA 56.829 56.829 55.766 1.063 RESID 45 (E): CB 33.051 33.051 31.443 1.608 RESID 45 (E): H 8.245 8.245 8.276 -0.031 RESID 46 (M): N 115.322 115.322 117.803 -2.481 RESID 46 (M): HA 5.051 5.051 4.312 0.739 RESID 46 (M): C 174.637 174.637 173.994 0.643 RESID 46 (M): CA 54.264 54.264 54.287 -0.023 RESID 46 (M): CB 35.854 35.854 34.524 1.330 RESID 46 (M): H 6.872 6.872 6.900 -0.028 RESID 47 (F): N 119.008 119.008 119.871 -0.863 RESID 47 (F): HA 5.094 5.094 5.022 0.072 RESID 47 (F): C 175.742 175.742 173.829 1.913 RESID 47 (F): CA 57.338 57.338 56.040 1.298 RESID 47 (F): CB 46.912 46.912 40.978 5.934 RESID 47 (F): H 8.623 8.623 8.886 -0.263 RESID 48 (T): N 110.544 110.544 111.482 -0.938 RESID 48 (T): HA 4.990 4.990 4.560 0.430 RESID 48 (T): C 176.666 176.666 175.831 0.835 RESID 48 (T): CA 61.095 61.095 60.805 0.290 RESID 48 (T): CB 71.136 71.136 70.095 1.041 RESID 48 (T): H 9.108 9.108 8.405 0.703 RESID 49 (V): N 121.588 121.588 123.245 -1.657 RESID 49 (V): HA 3.381 3.381 3.651 -0.270 RESID 49 (V): C 177.726 177.726 176.880 0.846 RESID 49 (V): CA 68.241 68.241 66.931 1.310 RESID 49 (V): CB 31.555 31.555 32.022 -0.467 RESID 49 (V): H 9.044 9.044 9.125 -0.081 RESID 50 (K): N 118.341 118.341 115.475 2.866 RESID 50 (K): HA 3.959 3.959 4.047 -0.088 RESID 50 (K): C 180.060 180.060 177.384 2.676 RESID 50 (K): CA 60.356 60.356 59.294 1.062 RESID 50 (K): CB 32.839 32.839 31.545 1.294 RESID 50 (K): H 8.132 8.132 8.374 -0.242 RESID 51 (E): N 119.521 119.521 119.461 0.060 RESID 51 (E): HA 4.046 4.046 4.034 0.012 RESID 51 (E): C 178.583 178.583 178.449 0.134 RESID 51 (E): CA 59.903 59.903 57.988 1.915 RESID 51 (E): CB 31.456 31.456 29.908 1.548 RESID 51 (E): H 7.877 7.877 7.686 0.191 RESID 52 (V): N 119.044 119.044 118.564 0.480 RESID 52 (V): HA 3.250 3.250 3.559 -0.309 RESID 52 (V): C 177.546 177.546 178.034 -0.488 RESID 52 (V): CA 67.901 67.901 66.122 1.779 RESID 52 (V): CB 31.377 31.377 31.262 0.115 RESID 52 (V): H 8.245 8.245 8.248 -0.003 RESID 53 (M): N 114.669 114.669 116.545 -1.876 RESID 53 (M): HA 4.198 4.198 4.109 0.089 RESID 53 (M): C 178.699 178.699 177.443 1.256 RESID 53 (M): CA 57.748 57.748 58.498 -0.750 RESID 53 (M): CB 32.680 32.680 32.046 0.634 RESID 53 (M): H 8.188 8.188 8.149 0.039 RESID 54 (H): N 118.909 118.909 121.186 -2.277 RESID 54 (H): HA 4.117 4.117 4.162 -0.045 RESID 54 (H): C 178.675 178.675 177.062 1.613 RESID 54 (H): CA 60.272 60.272 60.563 -0.291 RESID 54 (H): CB 30.597 30.597 29.902 0.695 RESID 54 (H): H 8.091 8.091 7.505 0.586 RESID 55 (Y): N 116.769 116.769 117.746 -0.977 RESID 55 (Y): HA 3.852 3.852 4.196 -0.344 RESID 55 (Y): C 177.794 177.794 178.108 -0.314 RESID 55 (Y): CA 63.717 63.717 60.781 2.936 RESID 55 (Y): CB 39.129 39.129 37.113 2.016 RESID 55 (Y): H 8.468 8.468 7.676 0.792 RESID 56 (L): N 120.819 120.819 120.505 0.314 RESID 56 (L): HA 3.809 3.809 3.888 -0.079 RESID 56 (L): C 178.484 178.484 179.162 -0.678 RESID 56 (L): CA 58.622 58.622 57.814 0.808 RESID 56 (L): CB 42.581 42.581 41.115 1.466 RESID 56 (L): H 8.455 8.455 7.457 0.998 RESID 57 (G): N 104.896 104.896 106.734 -1.838 RESID 57 (G): C 175.647 175.647 175.759 -0.112 RESID 57 (G): CA 47.239 47.239 47.206 0.033 RESID 57 (G): H 7.691 7.691 8.081 -0.390 RESID 58 (Q): N 119.080 119.080 121.872 -2.792 RESID 58 (Q): HA 3.812 3.812 3.968 -0.156 RESID 58 (Q): C 177.429 177.429 177.711 -0.282 RESID 58 (Q): CA 58.678 58.678 58.501 0.177 RESID 58 (Q): CB 28.875 28.875 28.366 0.509 RESID 58 (Q): H 7.704 7.704 8.111 -0.407 RESID 59 (Y): N 120.995 120.995 122.400 -1.405 RESID 59 (Y): HA 3.804 3.804 4.222 -0.418 RESID 59 (Y): C 176.215 176.215 177.473 -1.258 RESID 59 (Y): CA 62.565 62.565 62.224 0.341 RESID 59 (Y): CB 38.619 38.619 38.750 -0.131 RESID 59 (Y): H 8.500 8.500 8.100 0.400 RESID 60 (I): N 116.532 116.532 119.345 -2.813 RESID 60 (I): HA 3.303 3.303 3.634 -0.331 RESID 60 (I): C 177.952 177.952 178.300 -0.348 RESID 60 (I): CA 65.547 65.547 65.946 -0.399 RESID 60 (I): CB 38.431 38.431 37.966 0.465 RESID 60 (I): H 7.585 7.585 8.780 -1.195 RESID 61 (M): N 115.556 115.556 119.607 -4.051 RESID 61 (M): HA 4.547 4.547 4.309 0.238 RESID 61 (M): C 180.579 180.579 178.458 2.121 RESID 61 (M): CA 57.563 57.563 58.390 -0.827 RESID 61 (M): CB 31.473 31.473 31.851 -0.378 RESID 61 (M): H 7.707 7.707 8.136 -0.429 RESID 62 (V): N 120.872 120.872 119.793 1.079 RESID 62 (V): HA 3.828 3.828 3.832 -0.004 RESID 62 (V): C 178.786 178.786 177.615 1.171 RESID 62 (V): CA 66.112 66.112 64.893 1.219 RESID 62 (V): CB 31.991 31.991 32.013 -0.022 RESID 62 (V): H 9.009 9.009 8.468 0.541 RESID 63 (K): N 116.652 116.652 117.488 -0.836 RESID 63 (K): HA 4.057 4.057 4.122 -0.065 RESID 63 (K): C 174.784 174.784 175.880 -1.096 RESID 63 (K): CA 56.083 56.083 55.603 0.480 RESID 63 (K): CB 31.461 31.461 32.008 -0.546 RESID 63 (K): H 7.812 7.812 8.101 -0.289 RESID 64 (Q): N 115.445 115.445 114.914 0.531 RESID 64 (Q): HA 3.606 3.606 3.946 -0.340 RESID 64 (Q): C 175.550 175.550 175.097 0.453 RESID 64 (Q): CA 56.979 56.979 56.425 0.554 RESID 64 (Q): CB 26.248 26.248 25.385 0.863 RESID 64 (Q): H 7.642 7.642 7.892 -0.250 RESID 65 (L): N 115.724 115.724 118.646 -2.922 RESID 65 (L): HA 4.457 4.457 4.462 -0.005 RESID 65 (L): C 175.979 175.979 175.730 0.249 RESID 65 (L): CA 54.654 54.654 54.343 0.311 RESID 65 (L): CB 41.950 41.950 41.873 0.077 RESID 65 (L): H 8.097 8.097 7.623 0.474 RESID 66 (Y): N 112.953 112.953 114.542 -1.589 RESID 66 (Y): HA 5.292 5.292 5.201 0.091 RESID 66 (Y): C 173.941 173.941 174.336 -0.395 RESID 66 (Y): CA 54.629 54.629 53.606 1.023 RESID 66 (Y): CB 39.748 39.748 40.995 -1.247 RESID 66 (Y): H 6.856 6.856 6.914 -0.058 RESID 67 (D): N 122.196 122.196 121.704 0.492 RESID 67 (D): HA 4.438 4.438 4.814 -0.376 RESID 67 (D): C 176.779 176.779 177.854 -1.075 RESID 67 (D): CA 53.980 53.980 53.694 0.285 RESID 67 (D): CB 43.532 43.532 42.741 0.791 RESID 67 (D): H 8.324 8.324 8.158 0.166 RESID 68 (Q): N 123.042 123.042 125.114 -2.072 RESID 68 (Q): HA 3.886 3.886 3.999 -0.113 RESID 68 (Q): C 177.122 177.122 176.987 0.135 RESID 68 (Q): CA 59.031 59.031 58.566 0.466 RESID 68 (Q): CB 29.087 29.087 27.776 1.311 RESID 68 (Q): H 8.563 8.563 8.859 -0.296 RESID 69 (Q): N 115.263 115.263 117.911 -2.648 RESID 69 (Q): HA 4.357 4.357 4.317 0.040 RESID 69 (Q): C 176.272 176.272 176.487 -0.215 RESID 69 (Q): CA 57.129 57.129 56.801 0.328 RESID 69 (Q): CB 30.124 30.124 29.668 0.457 RESID 69 (Q): H 8.356 8.356 8.300 0.056 RESID 70 (E): N 122.549 122.549 119.446 3.103 RESID 70 (E): HA 4.519 4.519 4.473 0.046 RESID 70 (E): C 175.953 175.953 175.939 0.014 RESID 70 (E): CA 54.957 54.957 55.606 -0.649 RESID 70 (E): CB 29.560 29.560 30.106 -0.546 RESID 70 (E): H 8.227 8.227 7.579 0.648 RESID 71 (Q): N 118.815 118.815 121.673 -2.858 RESID 71 (Q): HA 4.552 4.552 4.198 0.354 RESID 71 (Q): C 174.842 174.842 176.448 -1.606 RESID 71 (Q): CA 59.697 59.697 58.513 1.184 RESID 71 (Q): CB 27.930 27.930 28.491 -0.561 RESID 71 (Q): H 8.253 8.253 8.777 -0.524 RESID 72 (H): N 111.141 111.141 110.477 0.664 RESID 72 (H): HA 4.173 4.173 4.470 -0.297 RESID 72 (H): C 173.749 173.749 174.554 -0.805 RESID 72 (H): CA 56.259 56.259 55.602 0.657 RESID 72 (H): CB 31.072 31.072 29.347 1.725 RESID 72 (H): H 7.412 7.412 7.511 -0.099 RESID 73 (M): N 119.350 119.350 120.572 -1.222 RESID 73 (M): HA 4.584 4.584 4.502 0.082 RESID 73 (M): C 174.311 174.311 173.781 0.530 RESID 73 (M): CA 53.186 53.186 53.011 0.175 RESID 73 (M): CB 31.731 31.731 33.768 -2.037 RESID 73 (M): H 7.766 7.766 7.566 0.200 RESID 74 (V): N 122.542 122.542 126.664 -4.122 RESID 74 (V): HA 3.948 3.948 4.353 -0.405 RESID 74 (V): C 174.756 174.756 174.315 0.441 RESID 74 (V): CA 61.622 61.622 60.842 0.780 RESID 74 (V): CB 32.814 32.814 32.450 0.364 RESID 74 (V): H 8.456 8.456 8.511 -0.055 RESID 75 (Y): N 125.680 125.680 126.770 -1.090 RESID 75 (Y): HA 4.759 4.759 5.181 -0.422 RESID 75 (Y): C 174.923 174.923 175.455 -0.532 RESID 75 (Y): CA 57.812 57.812 57.035 0.777 RESID 75 (Y): CB 38.849 38.849 38.904 -0.055 RESID 75 (Y): H 8.213 8.213 8.983 -0.770 RESID 76 (C): N 116.702 116.702 121.206 -4.504 RESID 76 (C): HA 4.739 4.739 4.665 0.074 RESID 76 (C): C 174.231 174.231 175.341 -1.110 RESID 76 (C): CA 56.103 56.103 58.376 -2.273 RESID 76 (C): CB 29.697 29.697 27.964 1.733 RESID 76 (C): H 8.307 8.307 8.750 -0.443 RESID 77 (G): N 111.569 111.569 109.397 2.172 RESID 77 (G): C 174.662 174.662 174.989 -0.327 RESID 77 (G): CA 47.149 47.149 46.689 0.460 RESID 77 (G): H 8.484 8.484 7.744 0.740 RESID 78 (G): N 113.022 113.022 112.897 0.125 RESID 78 (G): C 172.811 172.811 174.296 -1.485 RESID 78 (G): CA 45.760 45.760 44.889 0.871 RESID 78 (G): H 8.889 8.889 8.631 0.258 RESID 79 (D): N 119.431 119.431 120.280 -0.849 RESID 79 (D): HA 4.888 4.888 4.866 0.022 RESID 79 (D): C 176.302 176.302 176.234 0.068 RESID 79 (D): CA 53.093 53.093 53.068 0.025 RESID 79 (D): CB 47.264 47.264 42.836 4.428 RESID 79 (D): H 7.789 7.789 7.863 -0.074 RESID 80 (L): N 128.421 128.421 124.026 4.395 RESID 80 (L): HA 4.064 4.064 4.150 -0.086 RESID 80 (L): C 179.059 179.059 178.566 0.493 RESID 80 (L): CA 58.803 58.803 57.733 1.070 RESID 80 (L): CB 42.403 42.403 41.830 0.573 RESID 80 (L): H 8.549 8.549 9.024 -0.475 RESID 81 (L): N 118.633 118.633 120.017 -1.384 RESID 81 (L): HA 3.867 3.867 3.991 -0.124 RESID 81 (L): C 178.542 178.542 178.844 -0.302 RESID 81 (L): CA 58.771 58.771 57.973 0.798 RESID 81 (L): CB 42.649 42.649 41.167 1.482 RESID 81 (L): H 9.973 9.973 8.892 1.081 RESID 82 (G): N 105.564 105.564 106.063 -0.499 RESID 82 (G): C 176.907 176.907 175.729 1.178 RESID 82 (G): CA 48.063 48.063 47.194 0.869 RESID 82 (G): H 7.559 7.559 8.485 -0.926 RESID 83 (E): N 121.706 121.706 122.517 -0.811 RESID 83 (E): HA 3.982 3.982 4.103 -0.121 RESID 83 (E): C 179.215 179.215 178.459 0.756 RESID 83 (E): CA 59.161 59.161 58.760 0.401 RESID 83 (E): CB 29.493 29.493 29.499 -0.006 RESID 83 (E): H 7.536 7.536 8.014 -0.478 RESID 84 (L): N 118.455 118.455 120.631 -2.176 RESID 84 (L): HA 4.024 4.024 4.004 0.020 RESID 84 (L): C 178.842 178.842 178.443 0.399 RESID 84 (L): CA 57.475 57.475 57.151 0.324 RESID 84 (L): CB 42.487 42.487 42.123 0.364 RESID 84 (L): H 7.701 7.701 7.893 -0.192 RESID 85 (L): N 115.271 115.271 115.101 0.170 RESID 85 (L): HA 3.776 3.776 3.979 -0.203 RESID 85 (L): C 177.773 177.773 177.925 -0.152 RESID 85 (L): CA 56.375 56.375 56.075 0.300 RESID 85 (L): CB 43.893 43.893 42.526 1.367 RESID 85 (L): H 8.117 8.117 7.948 0.169 RESID 86 (G): N 107.216 107.216 105.094 2.122 RESID 86 (G): C 174.090 174.090 173.851 0.239 RESID 86 (G): CA 46.315 46.315 45.302 1.013 RESID 86 (G): H 7.983 7.983 8.159 -0.176 RESID 87 (R): N 113.296 113.296 116.605 -3.309 RESID 87 (R): HA 4.654 4.654 4.699 -0.045 RESID 87 (R): C 174.720 174.720 174.791 -0.071 RESID 87 (R): CA 54.279 54.279 53.816 0.463 RESID 87 (R): CB 34.395 34.395 31.804 2.591 RESID 87 (R): H 7.411 7.411 7.557 -0.146 RESID 88 (Q): N 115.575 115.575 120.268 -4.693 RESID 88 (Q): HA 4.053 4.053 4.441 -0.388 RESID 88 (Q): C 175.946 175.946 175.143 0.803 RESID 88 (Q): CA 57.412 57.412 57.046 0.366 RESID 88 (Q): CB 29.790 29.790 28.672 1.118 RESID 88 (Q): H 8.653 8.653 8.845 -0.192 RESID 89 (S): N 110.451 110.451 112.226 -1.775 RESID 89 (S): HA 5.428 5.428 5.311 0.117 RESID 89 (S): C 173.062 173.062 172.762 0.300 RESID 89 (S): CA 57.011 57.011 56.965 0.047 RESID 89 (S): CB 66.560 66.560 65.912 0.648 RESID 89 (S): H 7.625 7.625 7.610 0.015 RESID 90 (F): N 115.159 115.159 116.403 -1.244 RESID 90 (F): HA 4.685 4.685 4.994 -0.309 RESID 90 (F): C 170.337 170.337 172.549 -2.212 RESID 90 (F): CA 57.198 57.198 57.099 0.099 RESID 90 (F): CB 40.412 40.412 40.880 -0.468 RESID 90 (F): H 8.549 8.549 8.072 0.477 RESID 91 (S): N 113.637 113.637 114.427 -0.790 RESID 91 (S): HA 5.350 5.350 4.933 0.417 RESID 91 (S): C 178.100 178.100 176.084 2.016 RESID 91 (S): CA 54.748 54.748 54.716 0.032 RESID 91 (S): CB 65.325 65.325 65.669 -0.344 RESID 91 (S): H 9.010 9.010 8.301 0.709 RESID 92 (V): N 120.560 120.560 125.494 -4.934 RESID 92 (V): HA 3.908 3.908 3.883 0.025 RESID 92 (V): C 175.704 175.704 176.615 -0.911 RESID 92 (V): CA 64.000 64.000 65.121 -1.121 RESID 92 (V): CB 30.800 30.800 31.127 -0.327 RESID 92 (V): H 8.948 8.948 9.168 -0.220 RESID 93 (K): N 116.481 116.481 117.042 -0.561 RESID 93 (K): HA 3.947 3.947 4.384 -0.437 RESID 93 (K): C 177.088 177.088 176.359 0.729 RESID 93 (K): CA 57.699 57.699 56.291 1.408 RESID 93 (K): CB 32.258 32.258 32.533 -0.275 RESID 93 (K): H 8.086 8.086 7.654 0.431 RESID 94 (D): N 114.885 114.885 119.013 -4.128 RESID 94 (D): HA 4.942 4.942 5.097 -0.155 RESID 94 (D): C 173.021 173.021 175.075 -2.054 RESID 94 (D): CA 51.589 51.589 51.618 -0.029 RESID 94 (D): CB 41.445 41.445 41.687 -0.242 RESID 94 (D): H 7.399 7.399 7.844 -0.445 RESID 95 (P): HA 4.418 4.418 4.817 -0.399 RESID 95 (P): CA 63.647 63.647 63.574 0.073 RESID 95 (P): CB 32.760 32.760 32.738 0.022 RESID 96 (S): N 118.790 118.790 117.093 1.697 RESID 96 (S): HA 4.219 4.219 4.364 -0.145 RESID 96 (S): C 173.615 173.615 174.112 -0.497 RESID 96 (S): CA 64.525 64.525 63.751 0.774 RESID 96 (S): CB 61.994 61.994 61.229 0.765 RESID 96 (S): H 8.052 8.052 8.775 -0.723 RESID 97 (P): HA 4.347 4.347 4.431 -0.084 RESID 97 (P): CA 66.016 66.016 64.989 1.027 RESID 97 (P): CB 31.612 31.612 31.410 0.202 RESID 98 (L): N 117.938 117.938 119.300 -1.362 RESID 98 (L): HA 3.596 3.596 3.888 -0.292 RESID 98 (L): C 178.196 178.196 178.088 0.108 RESID 98 (L): CA 57.284 57.284 57.896 -0.612 RESID 98 (L): CB 41.409 41.409 40.254 1.155 RESID 98 (L): H 7.076 7.076 7.432 -0.356 RESID 99 (Y): N 117.957 117.957 117.363 0.594 RESID 99 (Y): HA 4.150 4.150 4.072 0.078 RESID 99 (Y): C 178.767 178.767 178.222 0.545 RESID 99 (Y): CA 61.223 61.223 61.774 -0.551 RESID 99 (Y): CB 37.038 37.038 37.511 -0.474 RESID 99 (Y): H 7.547 7.547 7.340 0.207 RESID 100 (D): N 119.536 119.536 120.053 -0.517 RESID 100 (D): HA 4.326 4.326 4.411 -0.085 RESID 100 (D): C 177.737 177.737 178.064 -0.327 RESID 100 (D): CA 57.875 57.875 57.178 0.697 RESID 100 (D): CB 41.141 41.141 41.013 0.128 RESID 100 (D): H 8.292 8.292 7.653 0.639 RESID 101 (M): N 118.757 118.757 118.206 0.551 RESID 101 (M): HA 3.964 3.964 4.163 -0.199 RESID 101 (M): C 180.006 180.006 177.026 2.980 RESID 101 (M): CA 59.710 59.710 58.742 0.967 RESID 101 (M): CB 31.642 31.642 32.535 -0.893 RESID 101 (M): H 7.226 7.226 7.790 -0.564 RESID 102 (L): N 121.624 121.624 118.645 2.979 RESID 102 (L): HA 3.696 3.696 4.079 -0.383 RESID 102 (L): C 178.566 178.566 179.000 -0.434 RESID 102 (L): CA 58.927 58.927 56.973 1.954 RESID 102 (L): CB 41.485 41.485 41.574 -0.089 RESID 102 (L): H 8.472 8.472 7.658 0.814 RESID 103 (R): N 117.111 117.111 118.974 -1.863 RESID 103 (R): HA 3.970 3.970 3.971 -0.001 RESID 103 (R): C 178.818 178.818 178.410 0.408 RESID 103 (R): CA 59.503 59.503 59.672 -0.169 RESID 103 (R): CB 30.295 30.295 30.369 -0.074 RESID 103 (R): H 7.932 7.932 8.358 -0.426 RESID 104 (K): N 114.172 114.172 113.297 0.875 RESID 104 (K): HA 4.222 4.222 4.410 -0.188 RESID 104 (K): C 177.556 177.556 176.976 0.580 RESID 104 (K): CA 57.960 57.960 56.318 1.642 RESID 104 (K): CB 34.227 34.227 31.873 2.354 RESID 104 (K): H 7.157 7.157 7.547 -0.390 RESID 105 (N): N 114.145 114.145 116.853 -2.708 RESID 105 (N): HA 4.731 4.731 4.879 -0.148 RESID 105 (N): C 172.822 172.822 173.674 -0.852 RESID 105 (N): CA 54.843 54.843 54.147 0.696 RESID 105 (N): CB 42.645 42.645 41.953 0.692 RESID 105 (N): H 7.665 7.665 7.942 -0.277 RESID 106 (L): N 118.600 118.600 120.073 -1.473 RESID 106 (L): HA 4.671 4.671 4.772 -0.101 RESID 106 (L): C 175.658 175.658 174.709 0.949 RESID 106 (L): CA 54.158 54.158 54.732 -0.574 RESID 106 (L): CB 43.565 43.565 44.059 -0.494 RESID 106 (L): H 7.439 7.439 8.144 -0.705 RESID 107 (V): N 122.739 122.739 126.316 -3.577 RESID 107 (V): HA 4.208 4.208 3.990 0.218 RESID 107 (V): C 176.054 176.054 175.956 0.098 RESID 107 (V): CA 62.216 62.216 62.618 -0.402 RESID 107 (V): CB 33.580 33.580 32.246 1.334 RESID 107 (V): H 8.182 8.182 8.999 -0.817 RESID 108 (T): N 120.854 120.854 112.278 8.576 RESID 108 (T): HA 4.336 4.336 4.061 0.275 RESID 108 (T): C 174.216 174.216 175.117 -0.901 RESID 108 (T): CA 62.726 62.726 63.881 -1.155 RESID 108 (T): CB 70.080 70.080 69.176 0.904 RESID 108 (T): H 8.524 8.524 7.526 0.998 RESID 109 (L): N 125.529 125.529 123.059 2.470 RESID 109 (L): HA 4.352 4.352 4.176 0.176 RESID 109 (L): C 176.523 176.523 176.063 0.460 RESID 109 (L): CA 55.047 55.047 56.279 -1.232 RESID 109 (L): CB 42.590 42.590 42.006 0.584 RESID 109 (L): H 8.313 8.313 8.587 -0.274 RESID 110 (A): N 125.099 125.099 120.055 5.044 RESID 110 (A): HA 4.366 4.366 3.991 0.375 RESID 110 (A): C 176.847 176.847 176.968 -0.121 RESID 110 (A): CA 52.628 52.628 52.828 -0.200 RESID 110 (A): CB 19.706 19.706 18.331 1.375 RESID 110 (A): H 8.257 8.257 7.939 0.318 N HA C CA CB H RESID 25 (N): 0.100 -0.158 0.580 0.907 0.668 -0.176 RESID 26 (Q): 0.139 -0.093 0.726 1.441 0.663 0.613 RESID 27 (V): -7.164 0.573 -1.098 -1.298 2.495 1.044 RESID 28 (R): -3.338 0.236 -0.082 -1.077 3.577 0.487 RESID 29 (P): ----- 0.357 ----- 0.007 -0.856 ----- RESID 30 (K): 2.382 0.021 -1.161 1.417 0.147 0.432 RESID 31 (L): -2.271 -0.092 -1.557 0.625 0.259 -0.351 RESID 32 (P): ----- -0.020 ----- 0.670 0.515 ----- RESID 33 (L): -6.134 0.057 -0.981 -1.658 0.124 -0.878 RESID 34 (L): 1.853 -0.501 -1.349 0.198 0.998 0.069 RESID 35 (K): -5.005 -0.218 1.088 0.499 0.316 -0.368 RESID 36 (I): -0.476 -0.136 -1.462 -0.982 -0.001 -0.767 RESID 37 (L): -2.537 -0.372 0.856 0.300 -1.625 -0.505 RESID 38 (H): -0.173 0.445 2.131 -1.364 1.149 0.274 RESID 39 (A): 2.164 0.014 0.305 0.596 -0.349 -0.368 RESID 40 (A): -1.039 0.031 -1.806 -0.433 0.900 0.057 RESID 41 (G): -3.379 ----- 0.115 0.322 ----- -0.001 RESID 42 (A): 1.666 0.322 -1.368 0.743 0.557 0.050 RESID 43 (Q): -7.298 -0.103 -0.111 -0.865 3.240 0.129 RESID 44 (G): 1.552 ----- 1.438 -0.747 ----- 0.721 RESID 45 (E): -5.147 0.137 -0.491 1.063 1.608 -0.031 RESID 46 (M): -2.481 0.739 0.643 -0.023 1.330 -0.028 RESID 47 (F): -0.863 0.072 1.913 1.298 5.934 -0.263 RESID 48 (T): -0.938 0.430 0.835 0.290 1.041 0.703 RESID 49 (V): -1.657 -0.270 0.846 1.310 -0.467 -0.081 RESID 50 (K): 2.866 -0.088 2.676 1.062 1.294 -0.242 RESID 51 (E): 0.060 0.012 0.134 1.915 1.548 0.191 RESID 52 (V): 0.480 -0.309 -0.488 1.779 0.115 -0.003 RESID 53 (M): -1.876 0.089 1.256 -0.750 0.634 0.039 RESID 54 (H): -2.277 -0.045 1.613 -0.291 0.695 0.586 RESID 55 (Y): -0.977 -0.344 -0.314 2.936 2.016 0.792 RESID 56 (L): 0.314 -0.079 -0.678 0.808 1.466 0.998 RESID 57 (G): -1.838 ----- -0.112 0.033 ----- -0.390 RESID 58 (Q): -2.792 -0.156 -0.282 0.177 0.509 -0.407 RESID 59 (Y): -1.405 -0.418 -1.258 0.341 -0.131 0.400 RESID 60 (I): -2.813 -0.331 -0.348 -0.399 0.465 -1.195 RESID 61 (M): -4.051 0.238 2.121 -0.827 -0.378 -0.429 RESID 62 (V): 1.079 -0.004 1.171 1.219 -0.022 0.541 RESID 63 (K): -0.836 -0.065 -1.096 0.480 -0.546 -0.289 RESID 64 (Q): 0.531 -0.340 0.453 0.554 0.863 -0.250 RESID 65 (L): -2.922 -0.005 0.249 0.311 0.077 0.474 RESID 66 (Y): -1.589 0.091 -0.395 1.023 -1.247 -0.058 RESID 67 (D): 0.492 -0.376 -1.075 0.285 0.791 0.166 RESID 68 (Q): -2.072 -0.113 0.135 0.466 1.311 -0.296 RESID 69 (Q): -2.648 0.040 -0.215 0.328 0.457 0.056 RESID 70 (E): 3.103 0.046 0.014 -0.649 -0.546 0.648 RESID 71 (Q): -2.858 0.354 -1.606 1.184 -0.561 -0.524 RESID 72 (H): 0.664 -0.297 -0.805 0.657 1.725 -0.099 RESID 73 (M): -1.222 0.082 0.530 0.175 -2.037 0.200 RESID 74 (V): -4.122 -0.405 0.441 0.780 0.364 -0.055 RESID 75 (Y): -1.090 -0.422 -0.532 0.777 -0.055 -0.770 RESID 76 (C): -4.504 0.074 -1.110 -2.273 1.733 -0.443 RESID 77 (G): 2.172 ----- -0.327 0.460 ----- 0.740 RESID 78 (G): 0.125 ----- -1.485 0.871 ----- 0.258 RESID 79 (D): -0.849 0.022 0.068 0.025 4.428 -0.074 RESID 80 (L): 4.395 -0.086 0.493 1.070 0.573 -0.475 RESID 81 (L): -1.384 -0.124 -0.302 0.798 1.482 1.081 RESID 82 (G): -0.499 ----- 1.178 0.869 ----- -0.926 RESID 83 (E): -0.811 -0.121 0.756 0.401 -0.006 -0.478 RESID 84 (L): -2.176 0.020 0.399 0.324 0.364 -0.192 RESID 85 (L): 0.170 -0.203 -0.152 0.300 1.367 0.169 RESID 86 (G): 2.122 ----- 0.239 1.013 ----- -0.176 RESID 87 (R): -3.309 -0.045 -0.071 0.463 2.591 -0.146 RESID 88 (Q): -4.693 -0.388 0.803 0.366 1.118 -0.192 RESID 89 (S): -1.775 0.117 0.300 0.047 0.648 0.015 RESID 90 (F): -1.244 -0.309 -2.212 0.099 -0.468 0.477 RESID 91 (S): -0.790 0.417 2.016 0.032 -0.344 0.709 RESID 92 (V): -4.934 0.025 -0.911 -1.121 -0.327 -0.220 RESID 93 (K): -0.561 -0.437 0.729 1.408 -0.275 0.431 RESID 94 (D): -4.128 -0.155 -2.054 -0.029 -0.242 -0.445 RESID 95 (P): ----- -0.399 ----- 0.073 0.022 ----- RESID 96 (S): 1.697 -0.145 -0.497 0.774 0.765 -0.723 RESID 97 (P): ----- -0.084 ----- 1.027 0.202 ----- RESID 98 (L): -1.362 -0.292 0.108 -0.612 1.155 -0.356 RESID 99 (Y): 0.594 0.078 0.545 -0.551 -0.474 0.207 RESID 100 (D): -0.517 -0.085 -0.327 0.697 0.128 0.639 RESID 101 (M): 0.551 -0.199 2.980 0.967 -0.893 -0.564 RESID 102 (L): 2.979 -0.383 -0.434 1.954 -0.089 0.814 RESID 103 (R): -1.863 -0.001 0.408 -0.169 -0.074 -0.426 RESID 104 (K): 0.875 -0.188 0.580 1.642 2.354 -0.390 RESID 105 (N): -2.708 -0.148 -0.852 0.696 0.692 -0.277 RESID 106 (L): -1.473 -0.101 0.949 -0.574 -0.494 -0.705 RESID 107 (V): -3.577 0.218 0.098 -0.402 1.334 -0.817 RESID 108 (T): 8.576 0.275 -0.901 -1.155 0.904 0.998 RESID 109 (L): 2.470 0.176 0.460 -1.232 0.584 -0.274 RESID 110 (A): 5.044 0.375 -0.121 -0.200 1.375 0.318 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 83 Average Difference: 0.957 +/- 2.670 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 94 Average Difference: 0.032 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 83 Average Difference: -0.040 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 87 Average Difference: -0.296 +/- 0.888 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 80 Average Difference: -0.636 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 83 Average Difference: 0.011 +/- 0.505 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 120.672 -0.004 RESID 24 (I): HA 4.147 4.147 4.436 -0.289 RESID 24 (I): C 175.650 175.650 174.924 0.726 RESID 24 (I): CA 61.342 61.342 61.174 0.168 RESID 24 (I): CB 39.067 39.067 39.408 -0.341 RESID 24 (I): H 8.119 8.119 8.413 -0.294 RESID 25 (N): N 122.032 122.032 122.163 -0.131 RESID 25 (N): HA 4.704 4.704 4.905 -0.201 RESID 25 (N): C 174.775 174.775 174.123 0.652 RESID 25 (N): CA 53.730 53.730 52.770 0.960 RESID 25 (N): CB 39.406 39.406 39.130 0.276 RESID 25 (N): H 8.446 8.446 8.582 -0.136 RESID 26 (Q): N 118.655 118.655 118.619 0.036 RESID 26 (Q): HA 4.587 4.587 4.554 0.033 RESID 26 (Q): C 175.291 175.291 174.516 0.775 RESID 26 (Q): CA 55.702 55.702 54.322 1.380 RESID 26 (Q): CB 32.258 32.258 32.258 -0.000 RESID 26 (Q): H 8.215 8.215 7.653 0.562 RESID 27 (V): N 113.749 113.749 119.306 -5.557 RESID 27 (V): HA 4.867 4.867 4.371 0.496 RESID 27 (V): C 173.900 173.900 174.672 -0.772 RESID 27 (V): CA 59.116 59.116 60.321 -1.205 RESID 27 (V): CB 36.104 36.104 34.105 1.998 RESID 27 (V): H 9.417 9.417 8.247 1.170 RESID 28 (R): N 121.515 121.515 123.151 -1.636 RESID 28 (R): HA 5.457 5.457 5.262 0.195 RESID 28 (R): C 175.090 175.090 175.077 0.013 RESID 28 (R): CA 52.571 52.571 53.632 -1.061 RESID 28 (R): CB 33.674 33.674 29.726 3.949 RESID 28 (R): H 8.901 8.901 8.453 0.448 RESID 29 (P): HA 4.995 4.995 4.395 0.600 RESID 29 (P): CA 62.052 62.052 62.085 -0.033 RESID 29 (P): CB 32.261 32.261 32.677 -0.416 RESID 30 (K): N 121.291 121.291 120.089 1.202 RESID 30 (K): HA 4.201 4.201 4.119 0.082 RESID 30 (K): C 177.557 177.557 178.848 -1.291 RESID 30 (K): CA 57.722 57.722 56.584 1.139 RESID 30 (K): CB 33.995 33.995 33.614 0.381 RESID 30 (K): H 8.476 8.476 8.153 0.323 RESID 31 (L): N 121.578 121.578 124.657 -3.079 RESID 31 (L): HA 4.055 4.055 4.085 -0.030 RESID 31 (L): C 174.261 174.261 176.364 -2.103 RESID 31 (L): CA 60.196 60.196 60.155 0.041 RESID 31 (L): CB 39.850 39.850 39.248 0.602 RESID 31 (L): H 8.584 8.584 8.930 -0.346 RESID 32 (P): HA 4.133 4.133 4.135 -0.002 RESID 32 (P): CA 66.578 66.578 65.790 0.788 RESID 32 (P): CB 31.477 31.477 31.127 0.350 RESID 33 (L): N 113.190 113.190 119.048 -5.858 RESID 33 (L): HA 3.975 3.975 4.126 -0.151 RESID 33 (L): C 177.726 177.726 178.673 -0.947 RESID 33 (L): CA 56.140 56.140 57.241 -1.101 RESID 33 (L): CB 41.847 41.847 41.621 0.226 RESID 33 (L): H 6.605 6.605 7.455 -0.850 RESID 34 (L): N 121.683 121.683 120.887 0.796 RESID 34 (L): HA 3.382 3.382 3.816 -0.434 RESID 34 (L): C 177.321 177.321 178.102 -0.781 RESID 34 (L): CA 58.237 58.237 57.688 0.549 RESID 34 (L): CB 41.911 41.911 41.286 0.625 RESID 34 (L): H 8.399 8.399 8.531 -0.132 RESID 35 (K): N 114.524 114.524 119.212 -4.688 RESID 35 (K): HA 3.793 3.793 3.963 -0.170 RESID 35 (K): C 180.207 180.207 178.750 1.457 RESID 35 (K): CA 60.071 60.071 59.497 0.574 RESID 35 (K): CB 32.469 32.469 31.834 0.635 RESID 35 (K): H 7.940 7.940 8.291 -0.351 RESID 36 (I): N 119.857 119.857 119.372 0.485 RESID 36 (I): HA 3.304 3.304 3.617 -0.313 RESID 36 (I): C 176.418 176.418 177.806 -1.388 RESID 36 (I): CA 64.480 64.480 63.513 0.968 RESID 36 (I): CB 37.604 37.604 36.658 0.946 RESID 36 (I): H 6.742 6.742 7.592 -0.850 RESID 37 (L): N 116.695 116.695 119.775 -3.080 RESID 37 (L): HA 3.522 3.522 3.865 -0.343 RESID 37 (L): C 180.263 180.263 179.547 0.716 RESID 37 (L): CA 58.280 58.280 58.439 -0.159 RESID 37 (L): CB 39.138 39.138 41.134 -1.996 RESID 37 (L): H 7.595 7.595 7.466 0.129 RESID 38 (H): N 117.829 117.829 117.224 0.605 RESID 38 (H): HA 4.682 4.682 4.200 0.482 RESID 38 (H): C 180.133 180.133 178.107 2.026 RESID 38 (H): CA 57.291 57.291 58.466 -1.175 RESID 38 (H): CB 31.411 31.411 30.193 1.218 RESID 38 (H): H 8.955 8.955 8.566 0.389 RESID 39 (A): N 124.006 124.006 121.813 2.193 RESID 39 (A): HA 4.246 4.246 4.230 0.016 RESID 39 (A): C 178.835 178.835 178.541 0.294 RESID 39 (A): CA 55.085 55.085 54.502 0.583 RESID 39 (A): CB 18.111 18.111 18.445 -0.334 RESID 39 (A): H 7.945 7.945 8.259 -0.314 RESID 40 (A): N 118.201 118.201 119.431 -1.230 RESID 40 (A): HA 4.421 4.421 4.391 0.030 RESID 40 (A): C 176.261 176.261 178.043 -1.782 RESID 40 (A): CA 52.136 52.136 52.525 -0.389 RESID 40 (A): CB 21.112 21.112 20.275 0.837 RESID 40 (A): H 7.665 7.665 7.641 0.024 RESID 41 (G): N 103.920 103.920 107.825 -3.905 RESID 41 (G): C 174.412 174.412 174.103 0.309 RESID 41 (G): CA 44.967 44.967 44.789 0.178 RESID 41 (G): H 7.683 7.683 7.744 -0.061 RESID 42 (A): N 123.582 123.582 121.018 2.564 RESID 42 (A): HA 3.635 3.635 3.531 0.104 RESID 42 (A): C 175.772 175.772 177.132 -1.360 RESID 42 (A): CA 52.680 52.680 51.275 1.405 RESID 42 (A): CB 19.356 19.356 19.371 -0.015 RESID 42 (A): H 7.578 7.578 7.647 -0.069 RESID 43 (Q): N 116.996 116.996 120.643 -3.647 RESID 43 (Q): HA 4.349 4.349 4.436 -0.087 RESID 43 (Q): C 175.528 175.528 175.555 -0.027 RESID 43 (Q): CA 54.651 54.651 54.879 -0.228 RESID 43 (Q): CB 32.414 32.414 28.988 3.426 RESID 43 (Q): H 8.481 8.481 8.554 -0.073 RESID 44 (G): N 108.128 108.128 107.939 0.189 RESID 44 (G): C 173.892 173.892 172.730 1.162 RESID 44 (G): CA 44.698 44.698 45.532 -0.834 RESID 44 (G): H 8.510 8.510 7.579 0.931 RESID 45 (E): N 114.113 114.113 119.119 -5.006 RESID 45 (E): HA 4.608 4.608 4.441 0.167 RESID 45 (E): C 174.007 174.007 174.676 -0.669 RESID 45 (E): CA 56.829 56.829 55.789 1.040 RESID 45 (E): CB 33.051 33.051 31.502 1.549 RESID 45 (E): H 8.245 8.245 8.234 0.011 RESID 46 (M): N 115.322 115.322 117.799 -2.477 RESID 46 (M): HA 5.051 5.051 4.369 0.682 RESID 46 (M): C 174.637 174.637 174.258 0.379 RESID 46 (M): CA 54.264 54.264 54.248 0.016 RESID 46 (M): CB 35.854 35.854 34.469 1.385 RESID 46 (M): H 6.872 6.872 7.002 -0.130 RESID 47 (F): N 119.008 119.008 119.514 -0.506 RESID 47 (F): HA 5.094 5.094 4.997 0.097 RESID 47 (F): C 175.742 175.742 173.875 1.867 RESID 47 (F): CA 57.338 57.338 55.354 1.984 RESID 47 (F): CB 46.912 46.912 40.561 6.351 RESID 47 (F): H 8.623 8.623 8.924 -0.301 RESID 48 (T): N 110.544 110.544 111.081 -0.537 RESID 48 (T): HA 4.990 4.990 4.522 0.468 RESID 48 (T): C 176.666 176.666 176.264 0.402 RESID 48 (T): CA 61.095 61.095 60.964 0.131 RESID 48 (T): CB 71.136 71.136 70.403 0.732 RESID 48 (T): H 9.108 9.108 8.269 0.839 RESID 49 (V): N 121.588 121.588 121.322 0.266 RESID 49 (V): HA 3.381 3.381 3.566 -0.185 RESID 49 (V): C 177.726 177.726 177.673 0.053 RESID 49 (V): CA 68.241 68.241 67.834 0.407 RESID 49 (V): CB 31.555 31.555 31.662 -0.107 RESID 49 (V): H 9.044 9.044 8.913 0.131 RESID 50 (K): N 118.341 118.341 116.407 1.934 RESID 50 (K): HA 3.959 3.959 4.058 -0.099 RESID 50 (K): C 180.060 180.060 178.300 1.760 RESID 50 (K): CA 60.356 60.356 59.103 1.253 RESID 50 (K): CB 32.839 32.839 31.829 1.010 RESID 50 (K): H 8.132 8.132 8.480 -0.348 RESID 51 (E): N 119.521 119.521 120.060 -0.539 RESID 51 (E): HA 4.046 4.046 4.037 0.009 RESID 51 (E): C 178.583 178.583 178.516 0.067 RESID 51 (E): CA 59.903 59.903 58.384 1.519 RESID 51 (E): CB 31.456 31.456 30.026 1.430 RESID 51 (E): H 7.877 7.877 7.482 0.395 RESID 52 (V): N 119.044 119.044 117.013 2.031 RESID 52 (V): HA 3.250 3.250 3.468 -0.218 RESID 52 (V): C 177.546 177.546 178.171 -0.625 RESID 52 (V): CA 67.901 67.901 65.663 2.238 RESID 52 (V): CB 31.377 31.377 31.567 -0.190 RESID 52 (V): H 8.245 8.245 8.364 -0.119 RESID 53 (M): N 114.669 114.669 116.471 -1.802 RESID 53 (M): HA 4.198 4.198 4.110 0.088 RESID 53 (M): C 178.699 178.699 177.301 1.398 RESID 53 (M): CA 57.748 57.748 57.239 0.509 RESID 53 (M): CB 32.680 32.680 31.370 1.310 RESID 53 (M): H 8.188 8.188 8.051 0.137 RESID 54 (H): N 118.909 118.909 120.386 -1.477 RESID 54 (H): HA 4.117 4.117 4.133 -0.016 RESID 54 (H): C 178.675 178.675 176.994 1.681 RESID 54 (H): CA 60.272 60.272 60.350 -0.078 RESID 54 (H): CB 30.597 30.597 29.620 0.977 RESID 54 (H): H 8.091 8.091 7.323 0.768 RESID 55 (Y): N 116.769 116.769 116.847 -0.078 RESID 55 (Y): HA 3.852 3.852 4.183 -0.331 RESID 55 (Y): C 177.794 177.794 177.811 -0.017 RESID 55 (Y): CA 63.717 63.717 60.827 2.890 RESID 55 (Y): CB 39.129 39.129 37.100 2.029 RESID 55 (Y): H 8.468 8.468 7.323 1.145 RESID 56 (L): N 120.819 120.819 120.241 0.578 RESID 56 (L): HA 3.809 3.809 3.907 -0.098 RESID 56 (L): C 178.484 178.484 179.077 -0.593 RESID 56 (L): CA 58.622 58.622 57.625 0.997 RESID 56 (L): CB 42.581 42.581 41.108 1.473 RESID 56 (L): H 8.455 8.455 7.531 0.924 RESID 57 (G): N 104.896 104.896 106.778 -1.882 RESID 57 (G): C 175.647 175.647 175.754 -0.107 RESID 57 (G): CA 47.239 47.239 47.182 0.057 RESID 57 (G): H 7.691 7.691 7.750 -0.059 RESID 58 (Q): N 119.080 119.080 121.948 -2.868 RESID 58 (Q): HA 3.812 3.812 3.970 -0.158 RESID 58 (Q): C 177.429 177.429 177.749 -0.320 RESID 58 (Q): CA 58.678 58.678 58.510 0.168 RESID 58 (Q): CB 28.875 28.875 28.373 0.502 RESID 58 (Q): H 7.704 7.704 7.797 -0.093 RESID 59 (Y): N 120.995 120.995 122.328 -1.333 RESID 59 (Y): HA 3.804 3.804 4.215 -0.411 RESID 59 (Y): C 176.215 176.215 177.536 -1.321 RESID 59 (Y): CA 62.565 62.565 62.230 0.335 RESID 59 (Y): CB 38.619 38.619 38.735 -0.116 RESID 59 (Y): H 8.500 8.500 8.224 0.276 RESID 60 (I): N 116.532 116.532 119.263 -2.731 RESID 60 (I): HA 3.303 3.303 3.682 -0.379 RESID 60 (I): C 177.952 177.952 178.268 -0.316 RESID 60 (I): CA 65.547 65.547 65.747 -0.200 RESID 60 (I): CB 38.431 38.431 37.976 0.455 RESID 60 (I): H 7.585 7.585 8.752 -1.167 RESID 61 (M): N 115.556 115.556 119.584 -4.028 RESID 61 (M): HA 4.547 4.547 4.348 0.199 RESID 61 (M): C 180.579 180.579 178.004 2.575 RESID 61 (M): CA 57.563 57.563 58.211 -0.648 RESID 61 (M): CB 31.473 31.473 32.617 -1.143 RESID 61 (M): H 7.707 7.707 8.048 -0.341 RESID 62 (V): N 120.872 120.872 118.469 2.403 RESID 62 (V): HA 3.828 3.828 3.756 0.072 RESID 62 (V): C 178.786 178.786 177.401 1.385 RESID 62 (V): CA 66.112 66.112 64.534 1.578 RESID 62 (V): CB 31.991 31.991 32.173 -0.182 RESID 62 (V): H 9.009 9.009 8.381 0.628 RESID 63 (K): N 116.652 116.652 117.924 -1.272 RESID 63 (K): HA 4.057 4.057 4.138 -0.081 RESID 63 (K): C 174.784 174.784 175.809 -1.025 RESID 63 (K): CA 56.083 56.083 55.669 0.414 RESID 63 (K): CB 31.461 31.461 32.132 -0.671 RESID 63 (K): H 7.812 7.812 8.106 -0.294 RESID 64 (Q): N 115.445 115.445 115.048 0.397 RESID 64 (Q): HA 3.606 3.606 4.028 -0.422 RESID 64 (Q): C 175.550 175.550 175.177 0.373 RESID 64 (Q): CA 56.979 56.979 56.466 0.513 RESID 64 (Q): CB 26.248 26.248 25.349 0.899 RESID 64 (Q): H 7.642 7.642 7.964 -0.322 RESID 65 (L): N 115.724 115.724 116.962 -1.238 RESID 65 (L): HA 4.457 4.457 4.359 0.098 RESID 65 (L): C 175.979 175.979 176.571 -0.592 RESID 65 (L): CA 54.654 54.654 54.730 -0.076 RESID 65 (L): CB 41.950 41.950 42.440 -0.490 RESID 65 (L): H 8.097 8.097 7.624 0.473 RESID 66 (Y): N 112.953 112.953 114.454 -1.501 RESID 66 (Y): HA 5.292 5.292 5.237 0.055 RESID 66 (Y): C 173.941 173.941 175.405 -1.464 RESID 66 (Y): CA 54.629 54.629 54.190 0.439 RESID 66 (Y): CB 39.748 39.748 39.834 -0.086 RESID 66 (Y): H 6.856 6.856 6.872 -0.017 RESID 67 (D): N 122.196 122.196 121.189 1.007 RESID 67 (D): HA 4.438 4.438 4.754 -0.316 RESID 67 (D): C 176.779 176.779 177.388 -0.609 RESID 67 (D): CA 53.980 53.980 54.066 -0.086 RESID 67 (D): CB 43.532 43.532 43.153 0.379 RESID 67 (D): H 8.324 8.324 8.515 -0.191 RESID 68 (Q): N 123.042 123.042 124.707 -1.665 RESID 68 (Q): HA 3.886 3.886 4.107 -0.221 RESID 68 (Q): C 177.122 177.122 177.570 -0.448 RESID 68 (Q): CA 59.031 59.031 58.470 0.561 RESID 68 (Q): CB 29.087 29.087 28.479 0.608 RESID 68 (Q): H 8.563 8.563 8.786 -0.223 RESID 69 (Q): N 115.263 115.263 117.282 -2.019 RESID 69 (Q): HA 4.357 4.357 4.268 0.089 RESID 69 (Q): C 176.272 176.272 176.342 -0.070 RESID 69 (Q): CA 57.129 57.129 57.025 0.104 RESID 69 (Q): CB 30.124 30.124 29.545 0.579 RESID 69 (Q): H 8.356 8.356 8.345 0.011 RESID 70 (E): N 122.549 122.549 119.659 2.890 RESID 70 (E): HA 4.519 4.519 4.633 -0.114 RESID 70 (E): C 175.953 175.953 176.457 -0.504 RESID 70 (E): CA 54.957 54.957 56.035 -1.078 RESID 70 (E): CB 29.560 29.560 29.996 -0.436 RESID 70 (E): H 8.227 8.227 7.559 0.667 RESID 71 (Q): N 118.815 118.815 124.492 -5.677 RESID 71 (Q): HA 4.552 4.552 4.340 0.212 RESID 71 (Q): C 174.842 174.842 176.074 -1.232 RESID 71 (Q): CA 59.697 59.697 58.133 1.564 RESID 71 (Q): CB 27.930 27.930 28.143 -0.213 RESID 71 (Q): H 8.253 8.253 8.888 -0.635 RESID 72 (H): N 111.141 111.141 115.204 -4.063 RESID 72 (H): HA 4.173 4.173 4.341 -0.168 RESID 72 (H): C 173.749 173.749 175.743 -1.994 RESID 72 (H): CA 56.259 56.259 57.690 -1.431 RESID 72 (H): CB 31.072 31.072 29.575 1.497 RESID 72 (H): H 7.412 7.412 8.012 -0.600 RESID 73 (M): N 119.350 119.350 119.025 0.325 RESID 73 (M): HA 4.584 4.584 4.536 0.048 RESID 73 (M): C 174.311 174.311 175.035 -0.724 RESID 73 (M): CA 53.186 53.186 53.943 -0.757 RESID 73 (M): CB 31.731 31.731 31.393 0.338 RESID 73 (M): H 7.766 7.766 8.000 -0.234 RESID 74 (V): N 122.542 122.542 124.071 -1.529 RESID 74 (V): HA 3.948 3.948 4.052 -0.104 RESID 74 (V): C 174.756 174.756 174.221 0.535 RESID 74 (V): CA 61.622 61.622 61.430 0.192 RESID 74 (V): CB 32.814 32.814 32.295 0.519 RESID 74 (V): H 8.456 8.456 8.443 0.013 RESID 75 (Y): N 125.680 125.680 126.439 -0.759 RESID 75 (Y): HA 4.759 4.759 5.170 -0.411 RESID 75 (Y): C 174.923 174.923 175.244 -0.321 RESID 75 (Y): CA 57.812 57.812 56.906 0.906 RESID 75 (Y): CB 38.849 38.849 38.308 0.541 RESID 75 (Y): H 8.213 8.213 8.953 -0.740 RESID 76 (C): N 116.702 116.702 120.573 -3.871 RESID 76 (C): HA 4.739 4.739 4.597 0.142 RESID 76 (C): C 174.231 174.231 175.238 -1.007 RESID 76 (C): CA 56.103 56.103 58.512 -2.409 RESID 76 (C): CB 29.697 29.697 27.808 1.889 RESID 76 (C): H 8.307 8.307 8.793 -0.486 RESID 77 (G): N 111.569 111.569 109.185 2.384 RESID 77 (G): C 174.662 174.662 175.264 -0.602 RESID 77 (G): CA 47.149 47.149 46.694 0.454 RESID 77 (G): H 8.484 8.484 7.799 0.685 RESID 78 (G): N 113.022 113.022 113.460 -0.438 RESID 78 (G): C 172.811 172.811 174.118 -1.307 RESID 78 (G): CA 45.760 45.760 44.736 1.024 RESID 78 (G): H 8.889 8.889 8.758 0.131 RESID 79 (D): N 119.431 119.431 119.973 -0.542 RESID 79 (D): HA 4.888 4.888 4.781 0.107 RESID 79 (D): C 176.302 176.302 176.700 -0.398 RESID 79 (D): CA 53.093 53.093 53.692 -0.599 RESID 79 (D): CB 47.264 47.264 43.132 4.132 RESID 79 (D): H 7.789 7.789 7.837 -0.048 RESID 80 (L): N 128.421 128.421 125.532 2.889 RESID 80 (L): HA 4.064 4.064 4.151 -0.087 RESID 80 (L): C 179.059 179.059 178.307 0.752 RESID 80 (L): CA 58.803 58.803 57.808 0.995 RESID 80 (L): CB 42.403 42.403 42.219 0.184 RESID 80 (L): H 8.549 8.549 9.043 -0.494 RESID 81 (L): N 118.633 118.633 119.798 -1.165 RESID 81 (L): HA 3.867 3.867 3.955 -0.088 RESID 81 (L): C 178.542 178.542 178.325 0.217 RESID 81 (L): CA 58.771 58.771 58.002 0.769 RESID 81 (L): CB 42.649 42.649 41.249 1.400 RESID 81 (L): H 9.973 9.973 8.701 1.272 RESID 82 (G): N 105.564 105.564 105.402 0.162 RESID 82 (G): C 176.907 176.907 175.809 1.098 RESID 82 (G): CA 48.063 48.063 46.950 1.113 RESID 82 (G): H 7.559 7.559 8.105 -0.546 RESID 83 (E): N 121.706 121.706 122.556 -0.850 RESID 83 (E): HA 3.982 3.982 4.088 -0.106 RESID 83 (E): C 179.215 179.215 178.595 0.620 RESID 83 (E): CA 59.161 59.161 58.782 0.379 RESID 83 (E): CB 29.493 29.493 29.491 0.002 RESID 83 (E): H 7.536 7.536 8.092 -0.556 RESID 84 (L): N 118.455 118.455 120.584 -2.129 RESID 84 (L): HA 4.024 4.024 4.041 -0.017 RESID 84 (L): C 178.842 178.842 178.299 0.543 RESID 84 (L): CA 57.475 57.475 57.404 0.071 RESID 84 (L): CB 42.487 42.487 42.065 0.422 RESID 84 (L): H 7.701 7.701 7.994 -0.293 RESID 85 (L): N 115.271 115.271 115.415 -0.144 RESID 85 (L): HA 3.776 3.776 4.021 -0.245 RESID 85 (L): C 177.773 177.773 177.944 -0.171 RESID 85 (L): CA 56.375 56.375 56.000 0.375 RESID 85 (L): CB 43.893 43.893 42.640 1.253 RESID 85 (L): H 8.117 8.117 7.965 0.152 RESID 86 (G): N 107.216 107.216 105.268 1.948 RESID 86 (G): C 174.090 174.090 173.816 0.274 RESID 86 (G): CA 46.315 46.315 45.305 1.010 RESID 86 (G): H 7.983 7.983 8.118 -0.135 RESID 87 (R): N 113.296 113.296 116.901 -3.605 RESID 87 (R): HA 4.654 4.654 4.806 -0.152 RESID 87 (R): C 174.720 174.720 175.262 -0.542 RESID 87 (R): CA 54.279 54.279 54.163 0.116 RESID 87 (R): CB 34.395 34.395 31.986 2.409 RESID 87 (R): H 7.411 7.411 7.310 0.101 RESID 88 (Q): N 115.575 115.575 120.078 -4.503 RESID 88 (Q): HA 4.053 4.053 4.319 -0.266 RESID 88 (Q): C 175.946 175.946 175.055 0.891 RESID 88 (Q): CA 57.412 57.412 57.766 -0.354 RESID 88 (Q): CB 29.790 29.790 29.049 0.741 RESID 88 (Q): H 8.653 8.653 8.894 -0.241 RESID 89 (S): N 110.451 110.451 112.485 -2.034 RESID 89 (S): HA 5.428 5.428 5.365 0.063 RESID 89 (S): C 173.062 173.062 172.762 0.300 RESID 89 (S): CA 57.011 57.011 57.217 -0.205 RESID 89 (S): CB 66.560 66.560 66.071 0.489 RESID 89 (S): H 7.625 7.625 7.650 -0.025 RESID 90 (F): N 115.159 115.159 117.062 -1.903 RESID 90 (F): HA 4.685 4.685 4.911 -0.226 RESID 90 (F): C 170.337 170.337 172.772 -2.435 RESID 90 (F): CA 57.198 57.198 57.226 -0.028 RESID 90 (F): CB 40.412 40.412 41.050 -0.638 RESID 90 (F): H 8.549 8.549 7.803 0.746 RESID 91 (S): N 113.637 113.637 113.521 0.116 RESID 91 (S): HA 5.350 5.350 5.358 -0.008 RESID 91 (S): C 178.100 178.100 175.499 2.601 RESID 91 (S): CA 54.748 54.748 56.263 -1.515 RESID 91 (S): CB 65.325 65.325 67.417 -2.092 RESID 91 (S): H 9.010 9.010 8.180 0.830 RESID 92 (V): N 120.560 120.560 113.745 6.815 RESID 92 (V): HA 3.908 3.908 4.059 -0.151 RESID 92 (V): C 175.704 175.704 176.842 -1.138 RESID 92 (V): CA 64.000 64.000 64.891 -0.891 RESID 92 (V): CB 30.800 30.800 31.814 -1.014 RESID 92 (V): H 8.948 8.948 8.380 0.568 RESID 93 (K): N 116.481 116.481 119.962 -3.481 RESID 93 (K): HA 3.947 3.947 4.230 -0.283 RESID 93 (K): C 177.088 177.088 176.428 0.660 RESID 93 (K): CA 57.699 57.699 57.983 -0.284 RESID 93 (K): CB 32.258 32.258 32.859 -0.602 RESID 93 (K): H 8.086 8.086 7.669 0.417 RESID 94 (D): N 114.885 114.885 118.004 -3.119 RESID 94 (D): HA 4.942 4.942 5.037 -0.095 RESID 94 (D): C 173.021 173.021 174.932 -1.911 RESID 94 (D): CA 51.589 51.589 51.026 0.563 RESID 94 (D): CB 41.445 41.445 41.098 0.347 RESID 94 (D): H 7.399 7.399 7.870 -0.471 RESID 95 (P): HA 4.418 4.418 4.703 -0.285 RESID 95 (P): CA 63.647 63.647 63.494 0.153 RESID 95 (P): CB 32.760 32.760 32.412 0.348 RESID 96 (S): N 118.790 118.790 116.516 2.274 RESID 96 (S): HA 4.219 4.219 4.134 0.085 RESID 96 (S): C 173.615 173.615 173.950 -0.335 RESID 96 (S): CA 64.525 64.525 63.276 1.248 RESID 96 (S): CB 61.994 61.994 62.011 -0.018 RESID 96 (S): H 8.052 8.052 8.135 -0.083 RESID 97 (P): HA 4.347 4.347 4.337 0.010 RESID 97 (P): CA 66.016 66.016 64.951 1.065 RESID 97 (P): CB 31.612 31.612 31.394 0.218 RESID 98 (L): N 117.938 117.938 119.957 -2.019 RESID 98 (L): HA 3.596 3.596 3.847 -0.251 RESID 98 (L): C 178.196 178.196 179.039 -0.843 RESID 98 (L): CA 57.284 57.284 57.727 -0.443 RESID 98 (L): CB 41.409 41.409 41.108 0.301 RESID 98 (L): H 7.076 7.076 7.802 -0.726 RESID 99 (Y): N 117.957 117.957 117.426 0.531 RESID 99 (Y): HA 4.150 4.150 4.044 0.106 RESID 99 (Y): C 178.767 178.767 178.282 0.485 RESID 99 (Y): CA 61.223 61.223 61.620 -0.397 RESID 99 (Y): CB 37.038 37.038 37.484 -0.446 RESID 99 (Y): H 7.547 7.547 7.762 -0.215 RESID 100 (D): N 119.536 119.536 120.276 -0.740 RESID 100 (D): HA 4.326 4.326 4.391 -0.065 RESID 100 (D): C 177.737 177.737 178.013 -0.276 RESID 100 (D): CA 57.875 57.875 57.225 0.650 RESID 100 (D): CB 41.141 41.141 40.974 0.168 RESID 100 (D): H 8.292 8.292 7.673 0.619 RESID 101 (M): N 118.757 118.757 118.253 0.504 RESID 101 (M): HA 3.964 3.964 4.157 -0.193 RESID 101 (M): C 180.006 180.006 176.929 3.077 RESID 101 (M): CA 59.710 59.710 58.672 1.038 RESID 101 (M): CB 31.642 31.642 32.551 -0.909 RESID 101 (M): H 7.226 7.226 7.732 -0.506 RESID 102 (L): N 121.624 121.624 118.195 3.429 RESID 102 (L): HA 3.696 3.696 4.064 -0.368 RESID 102 (L): C 178.566 178.566 178.929 -0.363 RESID 102 (L): CA 58.927 58.927 56.889 2.038 RESID 102 (L): CB 41.485 41.485 41.533 -0.048 RESID 102 (L): H 8.472 8.472 7.632 0.840 RESID 103 (R): N 117.111 117.111 119.483 -2.372 RESID 103 (R): HA 3.970 3.970 4.026 -0.056 RESID 103 (R): C 178.818 178.818 178.178 0.640 RESID 103 (R): CA 59.503 59.503 59.279 0.224 RESID 103 (R): CB 30.295 30.295 30.309 -0.014 RESID 103 (R): H 7.932 7.932 8.363 -0.431 RESID 104 (K): N 114.172 114.172 113.992 0.180 RESID 104 (K): HA 4.222 4.222 4.482 -0.260 RESID 104 (K): C 177.556 177.556 176.996 0.560 RESID 104 (K): CA 57.960 57.960 56.240 1.720 RESID 104 (K): CB 34.227 34.227 32.041 2.187 RESID 104 (K): H 7.157 7.157 7.667 -0.510 RESID 105 (N): N 114.145 114.145 116.614 -2.469 RESID 105 (N): HA 4.731 4.731 4.935 -0.204 RESID 105 (N): C 172.822 172.822 173.429 -0.607 RESID 105 (N): CA 54.843 54.843 54.066 0.776 RESID 105 (N): CB 42.645 42.645 42.085 0.560 RESID 105 (N): H 7.665 7.665 7.999 -0.334 RESID 106 (L): N 118.600 118.600 119.534 -0.934 RESID 106 (L): HA 4.671 4.671 4.793 -0.122 RESID 106 (L): C 175.658 175.658 174.228 1.430 RESID 106 (L): CA 54.158 54.158 54.910 -0.752 RESID 106 (L): CB 43.565 43.565 45.560 -1.995 RESID 106 (L): H 7.439 7.439 8.145 -0.706 RESID 107 (V): N 122.739 122.739 123.591 -0.852 RESID 107 (V): HA 4.208 4.208 4.483 -0.275 RESID 107 (V): C 176.054 176.054 175.075 0.979 RESID 107 (V): CA 62.216 62.216 61.434 0.781 RESID 107 (V): CB 33.580 33.580 34.966 -1.386 RESID 107 (V): H 8.182 8.182 8.183 -0.001 RESID 108 (T): N 120.854 120.854 119.653 1.201 RESID 108 (T): HA 4.336 4.336 4.560 -0.224 RESID 108 (T): C 174.216 174.216 172.872 1.344 RESID 108 (T): CA 62.726 62.726 59.519 3.207 RESID 108 (T): CB 70.080 70.080 70.590 -0.510 RESID 108 (T): H 8.524 8.524 8.084 0.440 RESID 109 (L): N 125.529 125.529 124.174 1.355 RESID 109 (L): HA 4.352 4.352 4.401 -0.049 RESID 109 (L): C 176.523 176.523 175.545 0.978 RESID 109 (L): CA 55.047 55.047 54.945 0.102 RESID 109 (L): CB 42.590 42.590 42.249 0.341 RESID 109 (L): H 8.313 8.313 8.546 -0.233 RESID 110 (A): N 125.099 125.099 126.171 -1.072 RESID 110 (A): HA 4.366 4.366 4.643 -0.277 RESID 110 (A): C 176.847 176.847 175.631 1.216 RESID 110 (A): CA 52.628 52.628 51.695 0.933 RESID 110 (A): CB 19.706 19.706 21.288 -1.582 RESID 110 (A): H 8.257 8.257 8.099 0.158 N HA C CA CB H RESID 25 (N): -0.131 -0.201 0.652 0.960 0.276 -0.136 RESID 26 (Q): 0.036 0.033 0.775 1.380 -0.000 0.562 RESID 27 (V): -5.557 0.496 -0.772 -1.205 1.998 1.170 RESID 28 (R): -1.636 0.195 0.013 -1.061 3.949 0.448 RESID 29 (P): ----- 0.600 ----- -0.033 -0.416 ----- RESID 30 (K): 1.202 0.082 -1.291 1.139 0.381 0.323 RESID 31 (L): -3.079 -0.030 -2.103 0.041 0.602 -0.346 RESID 32 (P): ----- -0.002 ----- 0.788 0.350 ----- RESID 33 (L): -5.858 -0.151 -0.947 -1.101 0.226 -0.850 RESID 34 (L): 0.796 -0.434 -0.781 0.549 0.625 -0.132 RESID 35 (K): -4.688 -0.170 1.457 0.574 0.635 -0.351 RESID 36 (I): 0.485 -0.313 -1.388 0.968 0.946 -0.850 RESID 37 (L): -3.080 -0.343 0.716 -0.159 -1.996 0.129 RESID 38 (H): 0.605 0.482 2.026 -1.175 1.218 0.389 RESID 39 (A): 2.193 0.016 0.294 0.583 -0.334 -0.314 RESID 40 (A): -1.230 0.030 -1.782 -0.389 0.837 0.024 RESID 41 (G): -3.905 ----- 0.309 0.178 ----- -0.061 RESID 42 (A): 2.564 0.104 -1.360 1.405 -0.015 -0.069 RESID 43 (Q): -3.647 -0.087 -0.027 -0.228 3.426 -0.073 RESID 44 (G): 0.189 ----- 1.162 -0.834 ----- 0.931 RESID 45 (E): -5.006 0.167 -0.669 1.040 1.549 0.011 RESID 46 (M): -2.477 0.682 0.379 0.016 1.385 -0.130 RESID 47 (F): -0.506 0.097 1.867 1.984 6.351 -0.301 RESID 48 (T): -0.537 0.468 0.402 0.131 0.732 0.839 RESID 49 (V): 0.266 -0.185 0.053 0.407 -0.107 0.131 RESID 50 (K): 1.934 -0.099 1.760 1.253 1.010 -0.348 RESID 51 (E): -0.539 0.009 0.067 1.519 1.430 0.395 RESID 52 (V): 2.031 -0.218 -0.625 2.238 -0.190 -0.119 RESID 53 (M): -1.802 0.088 1.398 0.509 1.310 0.137 RESID 54 (H): -1.477 -0.016 1.681 -0.078 0.977 0.768 RESID 55 (Y): -0.078 -0.331 -0.017 2.890 2.029 1.145 RESID 56 (L): 0.578 -0.098 -0.593 0.997 1.473 0.924 RESID 57 (G): -1.882 ----- -0.107 0.057 ----- -0.059 RESID 58 (Q): -2.868 -0.158 -0.320 0.168 0.502 -0.093 RESID 59 (Y): -1.333 -0.411 -1.321 0.335 -0.116 0.276 RESID 60 (I): -2.731 -0.379 -0.316 -0.200 0.455 -1.167 RESID 61 (M): -4.028 0.199 2.575 -0.648 -1.143 -0.341 RESID 62 (V): 2.403 0.072 1.385 1.578 -0.182 0.628 RESID 63 (K): -1.272 -0.081 -1.025 0.414 -0.671 -0.294 RESID 64 (Q): 0.397 -0.422 0.373 0.513 0.899 -0.322 RESID 65 (L): -1.238 0.098 -0.592 -0.076 -0.490 0.473 RESID 66 (Y): -1.501 0.055 -1.464 0.439 -0.086 -0.017 RESID 67 (D): 1.007 -0.316 -0.609 -0.086 0.379 -0.191 RESID 68 (Q): -1.665 -0.221 -0.448 0.561 0.608 -0.223 RESID 69 (Q): -2.019 0.089 -0.070 0.104 0.579 0.011 RESID 70 (E): 2.890 -0.114 -0.504 -1.078 -0.436 0.667 RESID 71 (Q): -5.677 0.212 -1.232 1.564 -0.213 -0.635 RESID 72 (H): -4.063 -0.168 -1.994 -1.431 1.497 -0.600 RESID 73 (M): 0.325 0.048 -0.724 -0.757 0.338 -0.234 RESID 74 (V): -1.529 -0.104 0.535 0.192 0.519 0.013 RESID 75 (Y): -0.759 -0.411 -0.321 0.906 0.541 -0.740 RESID 76 (C): -3.871 0.142 -1.007 -2.409 1.889 -0.486 RESID 77 (G): 2.384 ----- -0.602 0.454 ----- 0.685 RESID 78 (G): -0.438 ----- -1.307 1.024 ----- 0.131 RESID 79 (D): -0.542 0.107 -0.398 -0.599 4.132 -0.048 RESID 80 (L): 2.889 -0.087 0.752 0.995 0.184 -0.494 RESID 81 (L): -1.165 -0.088 0.217 0.769 1.400 1.272 RESID 82 (G): 0.162 ----- 1.098 1.113 ----- -0.546 RESID 83 (E): -0.850 -0.106 0.620 0.379 0.002 -0.556 RESID 84 (L): -2.129 -0.017 0.543 0.071 0.422 -0.293 RESID 85 (L): -0.144 -0.245 -0.171 0.375 1.253 0.152 RESID 86 (G): 1.948 ----- 0.274 1.010 ----- -0.135 RESID 87 (R): -3.605 -0.152 -0.542 0.116 2.409 0.101 RESID 88 (Q): -4.503 -0.266 0.891 -0.354 0.741 -0.241 RESID 89 (S): -2.034 0.063 0.300 -0.205 0.489 -0.025 RESID 90 (F): -1.903 -0.226 -2.435 -0.028 -0.638 0.746 RESID 91 (S): 0.116 -0.008 2.601 -1.515 -2.092 0.830 RESID 92 (V): 6.815 -0.151 -1.138 -0.891 -1.014 0.568 RESID 93 (K): -3.481 -0.283 0.660 -0.284 -0.602 0.417 RESID 94 (D): -3.119 -0.095 -1.911 0.563 0.347 -0.471 RESID 95 (P): ----- -0.285 ----- 0.153 0.348 ----- RESID 96 (S): 2.274 0.085 -0.335 1.248 -0.018 -0.083 RESID 97 (P): ----- 0.010 ----- 1.065 0.218 ----- RESID 98 (L): -2.019 -0.251 -0.843 -0.443 0.301 -0.726 RESID 99 (Y): 0.531 0.106 0.485 -0.397 -0.446 -0.215 RESID 100 (D): -0.740 -0.065 -0.276 0.650 0.168 0.619 RESID 101 (M): 0.504 -0.193 3.077 1.038 -0.909 -0.506 RESID 102 (L): 3.429 -0.368 -0.363 2.038 -0.048 0.840 RESID 103 (R): -2.372 -0.056 0.640 0.224 -0.014 -0.431 RESID 104 (K): 0.180 -0.260 0.560 1.720 2.187 -0.510 RESID 105 (N): -2.469 -0.204 -0.607 0.776 0.560 -0.334 RESID 106 (L): -0.934 -0.122 1.430 -0.752 -1.995 -0.706 RESID 107 (V): -0.852 -0.275 0.979 0.781 -1.386 -0.001 RESID 108 (T): 1.201 -0.224 1.344 3.207 -0.510 0.440 RESID 109 (L): 1.355 -0.049 0.978 0.102 0.341 -0.233 RESID 110 (A): -1.072 -0.277 1.216 0.933 -1.582 0.158 DATA CS_STAT_INFO N RMS: 2.465 ppm Count: 83 Average Difference: 0.872 +/- 2.320 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 94 Average Difference: 0.043 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 83 Average Difference: -0.047 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 87 Average Difference: -0.356 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 80 Average Difference: -0.493 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 83 Average Difference: -0.012 +/- 0.514 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 120.696 -0.028 RESID 24 (I): HA 4.147 4.147 4.391 -0.244 RESID 24 (I): C 175.650 175.650 174.926 0.724 RESID 24 (I): CA 61.342 61.342 61.019 0.323 RESID 24 (I): CB 39.067 39.067 39.475 -0.408 RESID 24 (I): H 8.119 8.119 8.388 -0.269 RESID 25 (N): N 122.032 122.032 121.667 0.365 RESID 25 (N): HA 4.704 4.704 4.873 -0.169 RESID 25 (N): C 174.775 174.775 174.232 0.543 RESID 25 (N): CA 53.730 53.730 52.745 0.986 RESID 25 (N): CB 39.406 39.406 39.088 0.318 RESID 25 (N): H 8.446 8.446 8.607 -0.161 RESID 26 (Q): N 118.655 118.655 118.732 -0.077 RESID 26 (Q): HA 4.587 4.587 4.754 -0.167 RESID 26 (Q): C 175.291 175.291 174.598 0.693 RESID 26 (Q): CA 55.702 55.702 54.300 1.401 RESID 26 (Q): CB 32.258 32.258 31.154 1.104 RESID 26 (Q): H 8.215 8.215 7.631 0.584 RESID 27 (V): N 113.749 113.749 120.166 -6.417 RESID 27 (V): HA 4.867 4.867 4.308 0.559 RESID 27 (V): C 173.900 173.900 174.341 -0.441 RESID 27 (V): CA 59.116 59.116 59.620 -0.504 RESID 27 (V): CB 36.104 36.104 34.582 1.522 RESID 27 (V): H 9.417 9.417 8.280 1.137 RESID 28 (R): N 121.515 121.515 126.616 -5.101 RESID 28 (R): HA 5.457 5.457 5.238 0.219 RESID 28 (R): C 175.090 175.090 174.742 0.348 RESID 28 (R): CA 52.571 52.571 52.617 -0.046 RESID 28 (R): CB 33.674 33.674 31.846 1.828 RESID 28 (R): H 8.901 8.901 8.372 0.529 RESID 29 (P): HA 4.995 4.995 4.525 0.470 RESID 29 (P): CA 62.052 62.052 62.462 -0.410 RESID 29 (P): CB 32.261 32.261 32.455 -0.194 RESID 30 (K): N 121.291 121.291 119.615 1.676 RESID 30 (K): HA 4.201 4.201 4.163 0.038 RESID 30 (K): C 177.557 177.557 178.509 -0.952 RESID 30 (K): CA 57.722 57.722 56.594 1.128 RESID 30 (K): CB 33.995 33.995 32.972 1.023 RESID 30 (K): H 8.476 8.476 8.688 -0.212 RESID 31 (L): N 121.578 121.578 123.041 -1.463 RESID 31 (L): HA 4.055 4.055 4.015 0.040 RESID 31 (L): C 174.261 174.261 177.054 -2.793 RESID 31 (L): CA 60.196 60.196 60.339 -0.143 RESID 31 (L): CB 39.850 39.850 39.498 0.352 RESID 31 (L): H 8.584 8.584 8.839 -0.255 RESID 32 (P): HA 4.133 4.133 4.233 -0.100 RESID 32 (P): CA 66.578 66.578 65.562 1.016 RESID 32 (P): CB 31.477 31.477 31.211 0.266 RESID 33 (L): N 113.190 113.190 118.002 -4.812 RESID 33 (L): HA 3.975 3.975 4.090 -0.115 RESID 33 (L): C 177.726 177.726 179.425 -1.699 RESID 33 (L): CA 56.140 56.140 57.318 -1.178 RESID 33 (L): CB 41.847 41.847 41.351 0.496 RESID 33 (L): H 6.605 6.605 7.310 -0.705 RESID 34 (L): N 121.683 121.683 120.419 1.264 RESID 34 (L): HA 3.382 3.382 3.907 -0.525 RESID 34 (L): C 177.321 177.321 177.937 -0.616 RESID 34 (L): CA 58.237 58.237 57.387 0.850 RESID 34 (L): CB 41.911 41.911 41.377 0.534 RESID 34 (L): H 8.399 8.399 8.811 -0.412 RESID 35 (K): N 114.524 114.524 118.916 -4.392 RESID 35 (K): HA 3.793 3.793 3.989 -0.196 RESID 35 (K): C 180.207 180.207 178.724 1.483 RESID 35 (K): CA 60.071 60.071 59.419 0.652 RESID 35 (K): CB 32.469 32.469 31.727 0.742 RESID 35 (K): H 7.940 7.940 7.587 0.353 RESID 36 (I): N 119.857 119.857 119.688 0.169 RESID 36 (I): HA 3.304 3.304 3.697 -0.393 RESID 36 (I): C 176.418 176.418 177.890 -1.472 RESID 36 (I): CA 64.480 64.480 64.601 -0.121 RESID 36 (I): CB 37.604 37.604 37.426 0.178 RESID 36 (I): H 6.742 6.742 7.397 -0.655 RESID 37 (L): N 116.695 116.695 119.049 -2.354 RESID 37 (L): HA 3.522 3.522 3.859 -0.337 RESID 37 (L): C 180.263 180.263 179.211 1.052 RESID 37 (L): CA 58.280 58.280 58.394 -0.114 RESID 37 (L): CB 39.138 39.138 41.126 -1.988 RESID 37 (L): H 7.595 7.595 7.354 0.241 RESID 38 (H): N 117.829 117.829 117.267 0.562 RESID 38 (H): HA 4.682 4.682 4.200 0.482 RESID 38 (H): C 180.133 180.133 178.108 2.025 RESID 38 (H): CA 57.291 57.291 58.456 -1.165 RESID 38 (H): CB 31.411 31.411 30.198 1.213 RESID 38 (H): H 8.955 8.955 8.392 0.563 RESID 39 (A): N 124.006 124.006 121.926 2.080 RESID 39 (A): HA 4.246 4.246 4.220 0.026 RESID 39 (A): C 178.835 178.835 178.538 0.297 RESID 39 (A): CA 55.085 55.085 54.511 0.574 RESID 39 (A): CB 18.111 18.111 18.469 -0.358 RESID 39 (A): H 7.945 7.945 8.280 -0.335 RESID 40 (A): N 118.201 118.201 119.301 -1.100 RESID 40 (A): HA 4.421 4.421 4.356 0.065 RESID 40 (A): C 176.261 176.261 177.456 -1.195 RESID 40 (A): CA 52.136 52.136 52.376 -0.240 RESID 40 (A): CB 21.112 21.112 20.324 0.788 RESID 40 (A): H 7.665 7.665 7.616 0.049 RESID 41 (G): N 103.920 103.920 107.241 -3.321 RESID 41 (G): C 174.412 174.412 173.716 0.696 RESID 41 (G): CA 44.967 44.967 44.650 0.317 RESID 41 (G): H 7.683 7.683 7.659 0.024 RESID 42 (A): N 123.582 123.582 121.806 1.776 RESID 42 (A): HA 3.635 3.635 3.659 -0.024 RESID 42 (A): C 175.772 175.772 177.101 -1.329 RESID 42 (A): CA 52.680 52.680 50.883 1.797 RESID 42 (A): CB 19.356 19.356 19.587 -0.231 RESID 42 (A): H 7.578 7.578 7.779 -0.201 RESID 43 (Q): N 116.996 116.996 121.401 -4.405 RESID 43 (Q): HA 4.349 4.349 4.492 -0.143 RESID 43 (Q): C 175.528 175.528 175.497 0.031 RESID 43 (Q): CA 54.651 54.651 55.269 -0.618 RESID 43 (Q): CB 32.414 32.414 28.978 3.436 RESID 43 (Q): H 8.481 8.481 8.546 -0.065 RESID 44 (G): N 108.128 108.128 106.693 1.435 RESID 44 (G): C 173.892 173.892 172.576 1.316 RESID 44 (G): CA 44.698 44.698 45.166 -0.468 RESID 44 (G): H 8.510 8.510 7.851 0.659 RESID 45 (E): N 114.113 114.113 119.341 -5.228 RESID 45 (E): HA 4.608 4.608 4.394 0.214 RESID 45 (E): C 174.007 174.007 174.506 -0.499 RESID 45 (E): CA 56.829 56.829 55.724 1.105 RESID 45 (E): CB 33.051 33.051 31.399 1.652 RESID 45 (E): H 8.245 8.245 8.243 0.002 RESID 46 (M): N 115.322 115.322 117.669 -2.347 RESID 46 (M): HA 5.051 5.051 4.412 0.639 RESID 46 (M): C 174.637 174.637 174.238 0.399 RESID 46 (M): CA 54.264 54.264 54.188 0.076 RESID 46 (M): CB 35.854 35.854 34.522 1.332 RESID 46 (M): H 6.872 6.872 6.971 -0.099 RESID 47 (F): N 119.008 119.008 118.826 0.182 RESID 47 (F): HA 5.094 5.094 5.154 -0.060 RESID 47 (F): C 175.742 175.742 174.912 0.830 RESID 47 (F): CA 57.338 57.338 55.819 1.519 RESID 47 (F): CB 46.912 46.912 40.963 5.949 RESID 47 (F): H 8.623 8.623 9.024 -0.401 RESID 48 (T): N 110.544 110.544 111.941 -1.397 RESID 48 (T): HA 4.990 4.990 4.533 0.457 RESID 48 (T): C 176.666 176.666 175.683 0.983 RESID 48 (T): CA 61.095 61.095 60.549 0.546 RESID 48 (T): CB 71.136 71.136 70.715 0.421 RESID 48 (T): H 9.108 9.108 9.373 -0.265 RESID 49 (V): N 121.588 121.588 122.418 -0.830 RESID 49 (V): HA 3.381 3.381 3.655 -0.274 RESID 49 (V): C 177.726 177.726 177.025 0.701 RESID 49 (V): CA 68.241 68.241 65.836 2.405 RESID 49 (V): CB 31.555 31.555 31.765 -0.210 RESID 49 (V): H 9.044 9.044 9.068 -0.024 RESID 50 (K): N 118.341 118.341 115.384 2.957 RESID 50 (K): HA 3.959 3.959 4.073 -0.114 RESID 50 (K): C 180.060 180.060 178.336 1.724 RESID 50 (K): CA 60.356 60.356 59.142 1.214 RESID 50 (K): CB 32.839 32.839 31.662 1.177 RESID 50 (K): H 8.132 8.132 8.494 -0.362 RESID 51 (E): N 119.521 119.521 120.462 -0.941 RESID 51 (E): HA 4.046 4.046 3.939 0.107 RESID 51 (E): C 178.583 178.583 178.375 0.208 RESID 51 (E): CA 59.903 59.903 59.018 0.885 RESID 51 (E): CB 31.456 31.456 29.997 1.459 RESID 51 (E): H 7.877 7.877 7.454 0.423 RESID 52 (V): N 119.044 119.044 118.083 0.961 RESID 52 (V): HA 3.250 3.250 3.563 -0.313 RESID 52 (V): C 177.546 177.546 178.073 -0.527 RESID 52 (V): CA 67.901 67.901 65.719 2.182 RESID 52 (V): CB 31.377 31.377 31.232 0.145 RESID 52 (V): H 8.245 8.245 8.516 -0.271 RESID 53 (M): N 114.669 114.669 115.644 -0.975 RESID 53 (M): HA 4.198 4.198 4.036 0.162 RESID 53 (M): C 178.699 178.699 177.305 1.394 RESID 53 (M): CA 57.748 57.748 57.631 0.117 RESID 53 (M): CB 32.680 32.680 31.273 1.407 RESID 53 (M): H 8.188 8.188 8.010 0.178 RESID 54 (H): N 118.909 118.909 120.150 -1.241 RESID 54 (H): HA 4.117 4.117 4.169 -0.052 RESID 54 (H): C 178.675 178.675 177.094 1.581 RESID 54 (H): CA 60.272 60.272 60.270 0.002 RESID 54 (H): CB 30.597 30.597 29.645 0.952 RESID 54 (H): H 8.091 8.091 7.349 0.742 RESID 55 (Y): N 116.769 116.769 116.965 -0.196 RESID 55 (Y): HA 3.852 3.852 4.186 -0.334 RESID 55 (Y): C 177.794 177.794 177.824 -0.030 RESID 55 (Y): CA 63.717 63.717 60.947 2.770 RESID 55 (Y): CB 39.129 39.129 37.147 1.982 RESID 55 (Y): H 8.468 8.468 7.381 1.087 RESID 56 (L): N 120.819 120.819 119.647 1.172 RESID 56 (L): HA 3.809 3.809 3.937 -0.128 RESID 56 (L): C 178.484 178.484 179.161 -0.677 RESID 56 (L): CA 58.622 58.622 57.866 0.756 RESID 56 (L): CB 42.581 42.581 40.884 1.697 RESID 56 (L): H 8.455 8.455 7.466 0.989 RESID 57 (G): N 104.896 104.896 106.396 -1.500 RESID 57 (G): C 175.647 175.647 176.000 -0.353 RESID 57 (G): CA 47.239 47.239 47.009 0.230 RESID 57 (G): H 7.691 7.691 8.115 -0.424 RESID 58 (Q): N 119.080 119.080 122.007 -2.927 RESID 58 (Q): HA 3.812 3.812 3.994 -0.182 RESID 58 (Q): C 177.429 177.429 177.781 -0.352 RESID 58 (Q): CA 58.678 58.678 58.563 0.115 RESID 58 (Q): CB 28.875 28.875 28.389 0.486 RESID 58 (Q): H 7.704 7.704 7.785 -0.081 RESID 59 (Y): N 120.995 120.995 122.237 -1.242 RESID 59 (Y): HA 3.804 3.804 4.213 -0.409 RESID 59 (Y): C 176.215 176.215 177.454 -1.239 RESID 59 (Y): CA 62.565 62.565 62.091 0.474 RESID 59 (Y): CB 38.619 38.619 38.689 -0.070 RESID 59 (Y): H 8.500 8.500 8.225 0.275 RESID 60 (I): N 116.532 116.532 119.578 -3.046 RESID 60 (I): HA 3.303 3.303 3.643 -0.340 RESID 60 (I): C 177.952 177.952 178.155 -0.203 RESID 60 (I): CA 65.547 65.547 65.771 -0.224 RESID 60 (I): CB 38.431 38.431 38.018 0.413 RESID 60 (I): H 7.585 7.585 8.673 -1.088 RESID 61 (M): N 115.556 115.556 119.093 -3.537 RESID 61 (M): HA 4.547 4.547 4.359 0.188 RESID 61 (M): C 180.579 180.579 178.162 2.417 RESID 61 (M): CA 57.563 57.563 58.296 -0.733 RESID 61 (M): CB 31.473 31.473 32.627 -1.154 RESID 61 (M): H 7.707 7.707 8.048 -0.341 RESID 62 (V): N 120.872 120.872 118.854 2.018 RESID 62 (V): HA 3.828 3.828 3.717 0.111 RESID 62 (V): C 178.786 178.786 177.527 1.259 RESID 62 (V): CA 66.112 66.112 64.525 1.587 RESID 62 (V): CB 31.991 31.991 32.133 -0.142 RESID 62 (V): H 9.009 9.009 8.351 0.658 RESID 63 (K): N 116.652 116.652 117.807 -1.155 RESID 63 (K): HA 4.057 4.057 4.109 -0.052 RESID 63 (K): C 174.784 174.784 175.778 -0.994 RESID 63 (K): CA 56.083 56.083 55.590 0.493 RESID 63 (K): CB 31.461 31.461 32.036 -0.575 RESID 63 (K): H 7.812 7.812 8.072 -0.260 RESID 64 (Q): N 115.445 115.445 114.167 1.278 RESID 64 (Q): HA 3.606 3.606 3.568 0.038 RESID 64 (Q): C 175.550 175.550 175.059 0.491 RESID 64 (Q): CA 56.979 56.979 56.505 0.474 RESID 64 (Q): CB 26.248 26.248 25.176 1.072 RESID 64 (Q): H 7.642 7.642 7.954 -0.312 RESID 65 (L): N 115.724 115.724 119.598 -3.874 RESID 65 (L): HA 4.457 4.457 4.473 -0.016 RESID 65 (L): C 175.979 175.979 175.659 0.320 RESID 65 (L): CA 54.654 54.654 53.764 0.890 RESID 65 (L): CB 41.950 41.950 41.480 0.470 RESID 65 (L): H 8.097 8.097 7.402 0.695 RESID 66 (Y): N 112.953 112.953 115.055 -2.102 RESID 66 (Y): HA 5.292 5.292 5.277 0.015 RESID 66 (Y): C 173.941 173.941 174.674 -0.733 RESID 66 (Y): CA 54.629 54.629 53.571 1.058 RESID 66 (Y): CB 39.748 39.748 40.737 -0.989 RESID 66 (Y): H 6.856 6.856 6.566 0.290 RESID 67 (D): N 122.196 122.196 120.797 1.399 RESID 67 (D): HA 4.438 4.438 4.684 -0.246 RESID 67 (D): C 176.779 176.779 177.202 -0.423 RESID 67 (D): CA 53.980 53.980 54.387 -0.407 RESID 67 (D): CB 43.532 43.532 43.323 0.209 RESID 67 (D): H 8.324 8.324 8.406 -0.082 RESID 68 (Q): N 123.042 123.042 123.203 -0.161 RESID 68 (Q): HA 3.886 3.886 4.140 -0.254 RESID 68 (Q): C 177.122 177.122 177.539 -0.417 RESID 68 (Q): CA 59.031 59.031 58.532 0.499 RESID 68 (Q): CB 29.087 29.087 28.475 0.612 RESID 68 (Q): H 8.563 8.563 8.740 -0.177 RESID 69 (Q): N 115.263 115.263 116.047 -0.784 RESID 69 (Q): HA 4.357 4.357 4.307 0.050 RESID 69 (Q): C 176.272 176.272 176.439 -0.167 RESID 69 (Q): CA 57.129 57.129 57.068 0.061 RESID 69 (Q): CB 30.124 30.124 29.866 0.258 RESID 69 (Q): H 8.356 8.356 8.215 0.141 RESID 70 (E): N 122.549 122.549 120.173 2.376 RESID 70 (E): HA 4.519 4.519 4.487 0.032 RESID 70 (E): C 175.953 175.953 175.941 0.012 RESID 70 (E): CA 54.957 54.957 55.013 -0.056 RESID 70 (E): CB 29.560 29.560 29.263 0.297 RESID 70 (E): H 8.227 8.227 8.159 0.068 RESID 71 (Q): N 118.815 118.815 120.942 -2.127 RESID 71 (Q): HA 4.552 4.552 3.723 0.829 RESID 71 (Q): C 174.842 174.842 176.075 -1.233 RESID 71 (Q): CA 59.697 59.697 58.328 1.369 RESID 71 (Q): CB 27.930 27.930 28.459 -0.529 RESID 71 (Q): H 8.253 8.253 8.560 -0.307 RESID 72 (H): N 111.141 111.141 111.737 -0.596 RESID 72 (H): HA 4.173 4.173 4.500 -0.327 RESID 72 (H): C 173.749 173.749 174.767 -1.018 RESID 72 (H): CA 56.259 56.259 54.881 1.378 RESID 72 (H): CB 31.072 31.072 29.388 1.684 RESID 72 (H): H 7.412 7.412 7.692 -0.280 RESID 73 (M): N 119.350 119.350 120.092 -0.742 RESID 73 (M): HA 4.584 4.584 4.472 0.112 RESID 73 (M): C 174.311 174.311 174.643 -0.332 RESID 73 (M): CA 53.186 53.186 53.786 -0.600 RESID 73 (M): CB 31.731 31.731 32.328 -0.597 RESID 73 (M): H 7.766 7.766 7.522 0.244 RESID 74 (V): N 122.542 122.542 123.725 -1.183 RESID 74 (V): HA 3.948 3.948 4.325 -0.377 RESID 74 (V): C 174.756 174.756 174.281 0.475 RESID 74 (V): CA 61.622 61.622 61.057 0.565 RESID 74 (V): CB 32.814 32.814 32.590 0.224 RESID 74 (V): H 8.456 8.456 8.413 0.043 RESID 75 (Y): N 125.680 125.680 126.287 -0.607 RESID 75 (Y): HA 4.759 4.759 5.226 -0.467 RESID 75 (Y): C 174.923 174.923 175.066 -0.143 RESID 75 (Y): CA 57.812 57.812 57.279 0.533 RESID 75 (Y): CB 38.849 38.849 39.218 -0.369 RESID 75 (Y): H 8.213 8.213 9.026 -0.813 RESID 76 (C): N 116.702 116.702 119.199 -2.497 RESID 76 (C): HA 4.739 4.739 4.682 0.057 RESID 76 (C): C 174.231 174.231 174.817 -0.586 RESID 76 (C): CA 56.103 56.103 58.038 -1.935 RESID 76 (C): CB 29.697 29.697 28.542 1.155 RESID 76 (C): H 8.307 8.307 9.023 -0.716 RESID 77 (G): N 111.569 111.569 109.626 1.943 RESID 77 (G): C 174.662 174.662 175.065 -0.403 RESID 77 (G): CA 47.149 47.149 46.610 0.539 RESID 77 (G): H 8.484 8.484 7.890 0.594 RESID 78 (G): N 113.022 113.022 113.348 -0.326 RESID 78 (G): C 172.811 172.811 174.241 -1.430 RESID 78 (G): CA 45.760 45.760 44.898 0.862 RESID 78 (G): H 8.889 8.889 8.560 0.329 RESID 79 (D): N 119.431 119.431 120.592 -1.161 RESID 79 (D): HA 4.888 4.888 5.174 -0.286 RESID 79 (D): C 176.302 176.302 176.253 0.049 RESID 79 (D): CA 53.093 53.093 52.489 0.604 RESID 79 (D): CB 47.264 47.264 43.071 4.193 RESID 79 (D): H 7.789 7.789 7.901 -0.112 RESID 80 (L): N 128.421 128.421 122.790 5.631 RESID 80 (L): HA 4.064 4.064 4.089 -0.025 RESID 80 (L): C 179.059 179.059 178.999 0.060 RESID 80 (L): CA 58.803 58.803 57.933 0.870 RESID 80 (L): CB 42.403 42.403 42.419 -0.016 RESID 80 (L): H 8.549 8.549 8.969 -0.420 RESID 81 (L): N 118.633 118.633 120.295 -1.662 RESID 81 (L): HA 3.867 3.867 3.907 -0.040 RESID 81 (L): C 178.542 178.542 178.279 0.263 RESID 81 (L): CA 58.771 58.771 58.026 0.745 RESID 81 (L): CB 42.649 42.649 41.141 1.508 RESID 81 (L): H 9.973 9.973 7.714 2.259 RESID 82 (G): N 105.564 105.564 105.388 0.176 RESID 82 (G): C 176.907 176.907 175.874 1.033 RESID 82 (G): CA 48.063 48.063 47.080 0.983 RESID 82 (G): H 7.559 7.559 7.664 -0.105 RESID 83 (E): N 121.706 121.706 122.362 -0.656 RESID 83 (E): HA 3.982 3.982 4.100 -0.118 RESID 83 (E): C 179.215 179.215 178.302 0.913 RESID 83 (E): CA 59.161 59.161 58.659 0.502 RESID 83 (E): CB 29.493 29.493 29.321 0.172 RESID 83 (E): H 7.536 7.536 7.958 -0.422 RESID 84 (L): N 118.455 118.455 119.914 -1.459 RESID 84 (L): HA 4.024 4.024 4.031 -0.007 RESID 84 (L): C 178.842 178.842 178.423 0.419 RESID 84 (L): CA 57.475 57.475 57.548 -0.073 RESID 84 (L): CB 42.487 42.487 42.231 0.256 RESID 84 (L): H 7.701 7.701 8.183 -0.482 RESID 85 (L): N 115.271 115.271 115.780 -0.509 RESID 85 (L): HA 3.776 3.776 4.160 -0.384 RESID 85 (L): C 177.773 177.773 177.688 0.085 RESID 85 (L): CA 56.375 56.375 55.700 0.675 RESID 85 (L): CB 43.893 43.893 42.928 0.966 RESID 85 (L): H 8.117 8.117 7.928 0.189 RESID 86 (G): N 107.216 107.216 105.597 1.619 RESID 86 (G): C 174.090 174.090 173.848 0.242 RESID 86 (G): CA 46.315 46.315 45.352 0.963 RESID 86 (G): H 7.983 7.983 8.091 -0.108 RESID 87 (R): N 113.296 113.296 116.869 -3.573 RESID 87 (R): HA 4.654 4.654 4.692 -0.038 RESID 87 (R): C 174.720 174.720 175.177 -0.457 RESID 87 (R): CA 54.279 54.279 53.879 0.400 RESID 87 (R): CB 34.395 34.395 31.798 2.597 RESID 87 (R): H 7.411 7.411 7.532 -0.121 RESID 88 (Q): N 115.575 115.575 120.719 -5.144 RESID 88 (Q): HA 4.053 4.053 4.306 -0.253 RESID 88 (Q): C 175.946 175.946 175.197 0.749 RESID 88 (Q): CA 57.412 57.412 57.611 -0.200 RESID 88 (Q): CB 29.790 29.790 29.046 0.744 RESID 88 (Q): H 8.653 8.653 8.862 -0.209 RESID 89 (S): N 110.451 110.451 111.972 -1.521 RESID 89 (S): HA 5.428 5.428 5.299 0.129 RESID 89 (S): C 173.062 173.062 172.812 0.250 RESID 89 (S): CA 57.011 57.011 56.638 0.373 RESID 89 (S): CB 66.560 66.560 65.913 0.647 RESID 89 (S): H 7.625 7.625 7.624 0.001 RESID 90 (F): N 115.159 115.159 117.079 -1.920 RESID 90 (F): HA 4.685 4.685 4.965 -0.280 RESID 90 (F): C 170.337 170.337 172.509 -2.172 RESID 90 (F): CA 57.198 57.198 57.136 0.062 RESID 90 (F): CB 40.412 40.412 40.295 0.117 RESID 90 (F): H 8.549 8.549 8.109 0.440 RESID 91 (S): N 113.637 113.637 114.093 -0.456 RESID 91 (S): HA 5.350 5.350 5.031 0.319 RESID 91 (S): C 178.100 178.100 176.199 1.901 RESID 91 (S): CA 54.748 54.748 54.946 -0.198 RESID 91 (S): CB 65.325 65.325 65.721 -0.396 RESID 91 (S): H 9.010 9.010 8.357 0.653 RESID 92 (V): N 120.560 120.560 127.071 -6.511 RESID 92 (V): HA 3.908 3.908 3.787 0.121 RESID 92 (V): C 175.704 175.704 176.714 -1.010 RESID 92 (V): CA 64.000 64.000 65.852 -1.852 RESID 92 (V): CB 30.800 30.800 32.084 -1.284 RESID 92 (V): H 8.948 8.948 9.141 -0.193 RESID 93 (K): N 116.481 116.481 117.829 -1.348 RESID 93 (K): HA 3.947 3.947 4.335 -0.388 RESID 93 (K): C 177.088 177.088 175.802 1.286 RESID 93 (K): CA 57.699 57.699 56.472 1.227 RESID 93 (K): CB 32.258 32.258 33.244 -0.986 RESID 93 (K): H 8.086 8.086 7.753 0.333 RESID 94 (D): N 114.885 114.885 119.390 -4.505 RESID 94 (D): HA 4.942 4.942 5.066 -0.124 RESID 94 (D): C 173.021 173.021 175.155 -2.134 RESID 94 (D): CA 51.589 51.589 51.453 0.136 RESID 94 (D): CB 41.445 41.445 41.785 -0.340 RESID 94 (D): H 7.399 7.399 7.799 -0.400 RESID 95 (P): HA 4.418 4.418 4.696 -0.278 RESID 95 (P): CA 63.647 63.647 63.765 -0.118 RESID 95 (P): CB 32.760 32.760 32.758 0.002 RESID 96 (S): N 118.790 118.790 116.687 2.103 RESID 96 (S): HA 4.219 4.219 4.172 0.047 RESID 96 (S): C 173.615 173.615 173.793 -0.178 RESID 96 (S): CA 64.525 64.525 63.404 1.121 RESID 96 (S): CB 61.994 61.994 61.057 0.937 RESID 96 (S): H 8.052 8.052 8.574 -0.522 RESID 97 (P): HA 4.347 4.347 4.306 0.042 RESID 97 (P): CA 66.016 66.016 65.478 0.538 RESID 97 (P): CB 31.612 31.612 31.372 0.240 RESID 98 (L): N 117.938 117.938 118.959 -1.021 RESID 98 (L): HA 3.596 3.596 3.726 -0.130 RESID 98 (L): C 178.196 178.196 178.764 -0.568 RESID 98 (L): CA 57.284 57.284 58.100 -0.816 RESID 98 (L): CB 41.409 41.409 41.318 0.091 RESID 98 (L): H 7.076 7.076 7.696 -0.620 RESID 99 (Y): N 117.957 117.957 118.124 -0.167 RESID 99 (Y): HA 4.150 4.150 4.056 0.094 RESID 99 (Y): C 178.767 178.767 178.167 0.600 RESID 99 (Y): CA 61.223 61.223 61.907 -0.684 RESID 99 (Y): CB 37.038 37.038 37.842 -0.804 RESID 99 (Y): H 7.547 7.547 7.565 -0.018 RESID 100 (D): N 119.536 119.536 120.403 -0.867 RESID 100 (D): HA 4.326 4.326 4.333 -0.007 RESID 100 (D): C 177.737 177.737 178.160 -0.423 RESID 100 (D): CA 57.875 57.875 57.461 0.414 RESID 100 (D): CB 41.141 41.141 40.875 0.266 RESID 100 (D): H 8.292 8.292 8.499 -0.207 RESID 101 (M): N 118.757 118.757 117.429 1.328 RESID 101 (M): HA 3.964 3.964 4.343 -0.379 RESID 101 (M): C 180.006 180.006 177.929 2.077 RESID 101 (M): CA 59.710 59.710 57.846 1.864 RESID 101 (M): CB 31.642 31.642 32.129 -0.487 RESID 101 (M): H 7.226 7.226 7.754 -0.528 RESID 102 (L): N 121.624 121.624 120.304 1.320 RESID 102 (L): HA 3.696 3.696 3.973 -0.277 RESID 102 (L): C 178.566 178.566 179.018 -0.452 RESID 102 (L): CA 58.927 58.927 57.315 1.612 RESID 102 (L): CB 41.485 41.485 41.303 0.182 RESID 102 (L): H 8.472 8.472 8.153 0.319 RESID 103 (R): N 117.111 117.111 118.602 -1.491 RESID 103 (R): HA 3.970 3.970 4.028 -0.058 RESID 103 (R): C 178.818 178.818 177.854 0.964 RESID 103 (R): CA 59.503 59.503 59.128 0.375 RESID 103 (R): CB 30.295 30.295 30.087 0.208 RESID 103 (R): H 7.932 7.932 8.317 -0.385 RESID 104 (K): N 114.172 114.172 115.203 -1.031 RESID 104 (K): HA 4.222 4.222 4.410 -0.188 RESID 104 (K): C 177.556 177.556 177.349 0.207 RESID 104 (K): CA 57.960 57.960 56.659 1.301 RESID 104 (K): CB 34.227 34.227 32.078 2.148 RESID 104 (K): H 7.157 7.157 7.467 -0.310 RESID 105 (N): N 114.145 114.145 117.740 -3.595 RESID 105 (N): HA 4.731 4.731 4.685 0.046 RESID 105 (N): C 172.822 172.822 175.387 -2.565 RESID 105 (N): CA 54.843 54.843 54.903 -0.060 RESID 105 (N): CB 42.645 42.645 40.278 2.368 RESID 105 (N): H 7.665 7.665 7.775 -0.110 RESID 106 (L): N 118.600 118.600 121.022 -2.422 RESID 106 (L): HA 4.671 4.671 4.523 0.148 RESID 106 (L): C 175.658 175.658 176.569 -0.911 RESID 106 (L): CA 54.158 54.158 54.429 -0.271 RESID 106 (L): CB 43.565 43.565 42.567 0.998 RESID 106 (L): H 7.439 7.439 8.184 -0.745 RESID 107 (V): N 122.739 122.739 120.828 1.911 RESID 107 (V): HA 4.208 4.208 4.305 -0.097 RESID 107 (V): C 176.054 176.054 175.798 0.256 RESID 107 (V): CA 62.216 62.216 61.684 0.532 RESID 107 (V): CB 33.580 33.580 32.093 1.486 RESID 107 (V): H 8.182 8.182 8.234 -0.052 RESID 108 (T): N 120.854 120.854 118.657 2.197 RESID 108 (T): HA 4.336 4.336 4.388 -0.052 RESID 108 (T): C 174.216 174.216 175.376 -1.160 RESID 108 (T): CA 62.726 62.726 61.194 1.532 RESID 108 (T): CB 70.080 70.080 69.515 0.565 RESID 108 (T): H 8.524 8.524 7.737 0.787 RESID 109 (L): N 125.529 125.529 126.225 -0.696 RESID 109 (L): HA 4.352 4.352 4.351 0.001 RESID 109 (L): C 176.523 176.523 175.807 0.716 RESID 109 (L): CA 55.047 55.047 55.115 -0.068 RESID 109 (L): CB 42.590 42.590 42.222 0.367 RESID 109 (L): H 8.313 8.313 8.566 -0.253 RESID 110 (A): N 125.099 125.099 122.087 3.012 RESID 110 (A): HA 4.366 4.366 4.212 0.154 RESID 110 (A): C 176.847 176.847 176.474 0.373 RESID 110 (A): CA 52.628 52.628 53.078 -0.450 RESID 110 (A): CB 19.706 19.706 19.034 0.672 RESID 110 (A): H 8.257 8.257 7.631 0.626 N HA C CA CB H RESID 25 (N): 0.365 -0.169 0.543 0.986 0.318 -0.161 RESID 26 (Q): -0.077 -0.167 0.693 1.401 1.104 0.584 RESID 27 (V): -6.417 0.559 -0.441 -0.504 1.522 1.137 RESID 28 (R): -5.101 0.219 0.348 -0.046 1.828 0.529 RESID 29 (P): ----- 0.470 ----- -0.410 -0.194 ----- RESID 30 (K): 1.676 0.038 -0.952 1.128 1.023 -0.212 RESID 31 (L): -1.463 0.040 -2.793 -0.143 0.352 -0.255 RESID 32 (P): ----- -0.100 ----- 1.016 0.266 ----- RESID 33 (L): -4.812 -0.115 -1.699 -1.178 0.496 -0.705 RESID 34 (L): 1.264 -0.525 -0.616 0.850 0.534 -0.412 RESID 35 (K): -4.392 -0.196 1.483 0.652 0.742 0.353 RESID 36 (I): 0.169 -0.393 -1.472 -0.121 0.178 -0.655 RESID 37 (L): -2.354 -0.337 1.052 -0.114 -1.988 0.241 RESID 38 (H): 0.562 0.482 2.025 -1.165 1.213 0.563 RESID 39 (A): 2.080 0.026 0.297 0.574 -0.358 -0.335 RESID 40 (A): -1.100 0.065 -1.195 -0.240 0.788 0.049 RESID 41 (G): -3.321 ----- 0.696 0.317 ----- 0.024 RESID 42 (A): 1.776 -0.024 -1.329 1.797 -0.231 -0.201 RESID 43 (Q): -4.405 -0.143 0.031 -0.618 3.436 -0.065 RESID 44 (G): 1.435 ----- 1.316 -0.468 ----- 0.659 RESID 45 (E): -5.228 0.214 -0.499 1.105 1.652 0.002 RESID 46 (M): -2.347 0.639 0.399 0.076 1.332 -0.099 RESID 47 (F): 0.182 -0.060 0.830 1.519 5.949 -0.401 RESID 48 (T): -1.397 0.457 0.983 0.546 0.421 -0.265 RESID 49 (V): -0.830 -0.274 0.701 2.405 -0.210 -0.024 RESID 50 (K): 2.957 -0.114 1.724 1.214 1.177 -0.362 RESID 51 (E): -0.941 0.107 0.208 0.885 1.459 0.423 RESID 52 (V): 0.961 -0.313 -0.527 2.182 0.145 -0.271 RESID 53 (M): -0.975 0.162 1.394 0.117 1.407 0.178 RESID 54 (H): -1.241 -0.052 1.581 0.002 0.952 0.742 RESID 55 (Y): -0.196 -0.334 -0.030 2.770 1.982 1.087 RESID 56 (L): 1.172 -0.128 -0.677 0.756 1.697 0.989 RESID 57 (G): -1.500 ----- -0.353 0.230 ----- -0.424 RESID 58 (Q): -2.927 -0.182 -0.352 0.115 0.486 -0.081 RESID 59 (Y): -1.242 -0.409 -1.239 0.474 -0.070 0.275 RESID 60 (I): -3.046 -0.340 -0.203 -0.224 0.413 -1.088 RESID 61 (M): -3.537 0.188 2.417 -0.733 -1.154 -0.341 RESID 62 (V): 2.018 0.111 1.259 1.587 -0.142 0.658 RESID 63 (K): -1.155 -0.052 -0.994 0.493 -0.575 -0.260 RESID 64 (Q): 1.278 0.038 0.491 0.474 1.072 -0.312 RESID 65 (L): -3.874 -0.016 0.320 0.890 0.470 0.695 RESID 66 (Y): -2.102 0.015 -0.733 1.058 -0.989 0.290 RESID 67 (D): 1.399 -0.246 -0.423 -0.407 0.209 -0.082 RESID 68 (Q): -0.161 -0.254 -0.417 0.499 0.612 -0.177 RESID 69 (Q): -0.784 0.050 -0.167 0.061 0.258 0.141 RESID 70 (E): 2.376 0.032 0.012 -0.056 0.297 0.068 RESID 71 (Q): -2.127 0.829 -1.233 1.369 -0.529 -0.307 RESID 72 (H): -0.596 -0.327 -1.018 1.378 1.684 -0.280 RESID 73 (M): -0.742 0.112 -0.332 -0.600 -0.597 0.244 RESID 74 (V): -1.183 -0.377 0.475 0.565 0.224 0.043 RESID 75 (Y): -0.607 -0.467 -0.143 0.533 -0.369 -0.813 RESID 76 (C): -2.497 0.057 -0.586 -1.935 1.155 -0.716 RESID 77 (G): 1.943 ----- -0.403 0.539 ----- 0.594 RESID 78 (G): -0.326 ----- -1.430 0.862 ----- 0.329 RESID 79 (D): -1.161 -0.286 0.049 0.604 4.193 -0.112 RESID 80 (L): 5.631 -0.025 0.060 0.870 -0.016 -0.420 RESID 81 (L): -1.662 -0.040 0.263 0.745 1.508 2.259 RESID 82 (G): 0.176 ----- 1.033 0.983 ----- -0.105 RESID 83 (E): -0.656 -0.118 0.913 0.502 0.172 -0.422 RESID 84 (L): -1.459 -0.007 0.419 -0.073 0.256 -0.482 RESID 85 (L): -0.509 -0.384 0.085 0.675 0.966 0.189 RESID 86 (G): 1.619 ----- 0.242 0.963 ----- -0.108 RESID 87 (R): -3.573 -0.038 -0.457 0.400 2.597 -0.121 RESID 88 (Q): -5.144 -0.253 0.749 -0.200 0.744 -0.209 RESID 89 (S): -1.521 0.129 0.250 0.373 0.647 0.001 RESID 90 (F): -1.920 -0.280 -2.172 0.062 0.117 0.440 RESID 91 (S): -0.456 0.319 1.901 -0.198 -0.396 0.653 RESID 92 (V): -6.511 0.121 -1.010 -1.852 -1.284 -0.193 RESID 93 (K): -1.348 -0.388 1.286 1.227 -0.986 0.333 RESID 94 (D): -4.505 -0.124 -2.134 0.136 -0.340 -0.400 RESID 95 (P): ----- -0.278 ----- -0.118 0.002 ----- RESID 96 (S): 2.103 0.047 -0.178 1.121 0.937 -0.522 RESID 97 (P): ----- 0.042 ----- 0.538 0.240 ----- RESID 98 (L): -1.021 -0.130 -0.568 -0.816 0.091 -0.620 RESID 99 (Y): -0.167 0.094 0.600 -0.684 -0.804 -0.018 RESID 100 (D): -0.867 -0.007 -0.423 0.414 0.266 -0.207 RESID 101 (M): 1.328 -0.379 2.077 1.864 -0.487 -0.528 RESID 102 (L): 1.320 -0.277 -0.452 1.612 0.182 0.319 RESID 103 (R): -1.491 -0.058 0.964 0.375 0.208 -0.385 RESID 104 (K): -1.031 -0.188 0.207 1.301 2.148 -0.310 RESID 105 (N): -3.595 0.046 -2.565 -0.060 2.368 -0.110 RESID 106 (L): -2.422 0.148 -0.911 -0.271 0.998 -0.745 RESID 107 (V): 1.911 -0.097 0.256 0.532 1.486 -0.052 RESID 108 (T): 2.197 -0.052 -1.160 1.532 0.565 0.787 RESID 109 (L): -0.696 0.001 0.716 -0.068 0.367 -0.253 RESID 110 (A): 3.012 0.154 0.373 -0.450 0.672 0.626 DATA CS_STAT_INFO N RMS: 2.456 ppm Count: 83 Average Difference: 0.890 +/- 2.303 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 94 Average Difference: 0.031 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 83 Average Difference: -0.002 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 87 Average Difference: -0.423 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 80 Average Difference: -0.606 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 83 Average Difference: -0.007 +/- 0.519 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 121.948 -1.280 RESID 24 (I): HA 4.147 4.147 4.058 0.089 RESID 24 (I): C 175.650 175.650 176.183 -0.533 RESID 24 (I): CA 61.342 61.342 61.786 -0.444 RESID 24 (I): CB 39.067 39.067 38.215 0.852 RESID 24 (I): H 8.119 8.119 8.476 -0.357 RESID 25 (N): N 122.032 122.032 115.785 6.247 RESID 25 (N): HA 4.704 4.704 4.376 0.328 RESID 25 (N): C 174.775 174.775 173.785 0.990 RESID 25 (N): CA 53.730 53.730 53.829 -0.099 RESID 25 (N): CB 39.406 39.406 37.533 1.873 RESID 25 (N): H 8.446 8.446 8.594 -0.148 RESID 26 (Q): N 118.655 118.655 117.224 1.431 RESID 26 (Q): HA 4.587 4.587 4.667 -0.080 RESID 26 (Q): C 175.291 175.291 174.609 0.682 RESID 26 (Q): CA 55.702 55.702 54.631 1.071 RESID 26 (Q): CB 32.258 32.258 31.417 0.841 RESID 26 (Q): H 8.215 8.215 7.843 0.372 RESID 27 (V): N 113.749 113.749 119.571 -5.822 RESID 27 (V): HA 4.867 4.867 4.252 0.615 RESID 27 (V): C 173.900 173.900 174.926 -1.026 RESID 27 (V): CA 59.116 59.116 60.517 -1.401 RESID 27 (V): CB 36.104 36.104 33.703 2.401 RESID 27 (V): H 9.417 9.417 8.552 0.865 RESID 28 (R): N 121.515 121.515 124.371 -2.856 RESID 28 (R): HA 5.457 5.457 5.157 0.300 RESID 28 (R): C 175.090 175.090 175.306 -0.216 RESID 28 (R): CA 52.571 52.571 53.627 -1.056 RESID 28 (R): CB 33.674 33.674 29.744 3.930 RESID 28 (R): H 8.901 8.901 8.348 0.553 RESID 29 (P): HA 4.995 4.995 4.588 0.407 RESID 29 (P): CA 62.052 62.052 62.172 -0.120 RESID 29 (P): CB 32.261 32.261 32.744 -0.483 RESID 30 (K): N 121.291 121.291 119.004 2.287 RESID 30 (K): HA 4.201 4.201 4.222 -0.021 RESID 30 (K): C 177.557 177.557 178.305 -0.748 RESID 30 (K): CA 57.722 57.722 55.580 2.142 RESID 30 (K): CB 33.995 33.995 33.384 0.611 RESID 30 (K): H 8.476 8.476 8.129 0.347 RESID 31 (L): N 121.578 121.578 124.692 -3.114 RESID 31 (L): HA 4.055 4.055 4.160 -0.105 RESID 31 (L): C 174.261 174.261 175.927 -1.666 RESID 31 (L): CA 60.196 60.196 59.866 0.330 RESID 31 (L): CB 39.850 39.850 39.623 0.227 RESID 31 (L): H 8.584 8.584 8.922 -0.338 RESID 32 (P): HA 4.133 4.133 4.160 -0.027 RESID 32 (P): CA 66.578 66.578 66.005 0.573 RESID 32 (P): CB 31.477 31.477 31.106 0.371 RESID 33 (L): N 113.190 113.190 119.408 -6.218 RESID 33 (L): HA 3.975 3.975 4.099 -0.124 RESID 33 (L): C 177.726 177.726 178.247 -0.521 RESID 33 (L): CA 56.140 56.140 57.323 -1.183 RESID 33 (L): CB 41.847 41.847 41.459 0.389 RESID 33 (L): H 6.605 6.605 7.460 -0.855 RESID 34 (L): N 121.683 121.683 120.533 1.150 RESID 34 (L): HA 3.382 3.382 3.841 -0.459 RESID 34 (L): C 177.321 177.321 178.238 -0.917 RESID 34 (L): CA 58.237 58.237 58.150 0.087 RESID 34 (L): CB 41.911 41.911 41.334 0.577 RESID 34 (L): H 8.399 8.399 8.443 -0.044 RESID 35 (K): N 114.524 114.524 119.490 -4.966 RESID 35 (K): HA 3.793 3.793 4.012 -0.219 RESID 35 (K): C 180.207 180.207 178.952 1.255 RESID 35 (K): CA 60.071 60.071 59.489 0.582 RESID 35 (K): CB 32.469 32.469 32.018 0.451 RESID 35 (K): H 7.940 7.940 8.216 -0.276 RESID 36 (I): N 119.857 119.857 120.388 -0.531 RESID 36 (I): HA 3.304 3.304 3.446 -0.142 RESID 36 (I): C 176.418 176.418 177.804 -1.386 RESID 36 (I): CA 64.480 64.480 65.434 -0.954 RESID 36 (I): CB 37.604 37.604 37.614 -0.010 RESID 36 (I): H 6.742 6.742 7.556 -0.814 RESID 37 (L): N 116.695 116.695 118.932 -2.237 RESID 37 (L): HA 3.522 3.522 3.934 -0.412 RESID 37 (L): C 180.263 180.263 179.547 0.716 RESID 37 (L): CA 58.280 58.280 57.800 0.480 RESID 37 (L): CB 39.138 39.138 40.800 -1.662 RESID 37 (L): H 7.595 7.595 7.672 -0.077 RESID 38 (H): N 117.829 117.829 117.750 0.079 RESID 38 (H): HA 4.682 4.682 4.227 0.455 RESID 38 (H): C 180.133 180.133 178.091 2.042 RESID 38 (H): CA 57.291 57.291 58.599 -1.308 RESID 38 (H): CB 31.411 31.411 30.263 1.148 RESID 38 (H): H 8.955 8.955 8.642 0.313 RESID 39 (A): N 124.006 124.006 121.599 2.407 RESID 39 (A): HA 4.246 4.246 4.250 -0.004 RESID 39 (A): C 178.835 178.835 178.466 0.369 RESID 39 (A): CA 55.085 55.085 54.421 0.664 RESID 39 (A): CB 18.111 18.111 18.420 -0.309 RESID 39 (A): H 7.945 7.945 8.357 -0.412 RESID 40 (A): N 118.201 118.201 119.466 -1.265 RESID 40 (A): HA 4.421 4.421 4.413 0.008 RESID 40 (A): C 176.261 176.261 178.056 -1.795 RESID 40 (A): CA 52.136 52.136 52.548 -0.412 RESID 40 (A): CB 21.112 21.112 20.261 0.851 RESID 40 (A): H 7.665 7.665 7.532 0.133 RESID 41 (G): N 103.920 103.920 107.591 -3.671 RESID 41 (G): C 174.412 174.412 174.255 0.157 RESID 41 (G): CA 44.967 44.967 44.722 0.245 RESID 41 (G): H 7.683 7.683 7.742 -0.059 RESID 42 (A): N 123.582 123.582 121.029 2.553 RESID 42 (A): HA 3.635 3.635 3.405 0.230 RESID 42 (A): C 175.772 175.772 177.377 -1.605 RESID 42 (A): CA 52.680 52.680 51.468 1.212 RESID 42 (A): CB 19.356 19.356 19.119 0.237 RESID 42 (A): H 7.578 7.578 7.473 0.105 RESID 43 (Q): N 116.996 116.996 120.281 -3.285 RESID 43 (Q): HA 4.349 4.349 4.394 -0.045 RESID 43 (Q): C 175.528 175.528 175.495 0.033 RESID 43 (Q): CA 54.651 54.651 55.618 -0.967 RESID 43 (Q): CB 32.414 32.414 28.875 3.539 RESID 43 (Q): H 8.481 8.481 8.518 -0.037 RESID 44 (G): N 108.128 108.128 108.143 -0.015 RESID 44 (G): C 173.892 173.892 172.739 1.153 RESID 44 (G): CA 44.698 44.698 45.583 -0.885 RESID 44 (G): H 8.510 8.510 7.583 0.927 RESID 45 (E): N 114.113 114.113 118.882 -4.769 RESID 45 (E): HA 4.608 4.608 4.370 0.238 RESID 45 (E): C 174.007 174.007 174.802 -0.795 RESID 45 (E): CA 56.829 56.829 55.801 1.028 RESID 45 (E): CB 33.051 33.051 31.638 1.413 RESID 45 (E): H 8.245 8.245 8.206 0.039 RESID 46 (M): N 115.322 115.322 118.268 -2.946 RESID 46 (M): HA 5.051 5.051 4.315 0.736 RESID 46 (M): C 174.637 174.637 174.193 0.444 RESID 46 (M): CA 54.264 54.264 54.447 -0.183 RESID 46 (M): CB 35.854 35.854 34.134 1.720 RESID 46 (M): H 6.872 6.872 7.089 -0.217 RESID 47 (F): N 119.008 119.008 118.585 0.423 RESID 47 (F): HA 5.094 5.094 5.158 -0.064 RESID 47 (F): C 175.742 175.742 174.987 0.755 RESID 47 (F): CA 57.338 57.338 55.811 1.527 RESID 47 (F): CB 46.912 46.912 40.850 6.061 RESID 47 (F): H 8.623 8.623 8.911 -0.288 RESID 48 (T): N 110.544 110.544 111.571 -1.027 RESID 48 (T): HA 4.990 4.990 4.585 0.405 RESID 48 (T): C 176.666 176.666 176.282 0.384 RESID 48 (T): CA 61.095 61.095 60.436 0.659 RESID 48 (T): CB 71.136 71.136 70.927 0.209 RESID 48 (T): H 9.108 9.108 9.260 -0.152 RESID 49 (V): N 121.588 121.588 121.291 0.297 RESID 49 (V): HA 3.381 3.381 3.621 -0.240 RESID 49 (V): C 177.726 177.726 177.552 0.174 RESID 49 (V): CA 68.241 68.241 67.499 0.742 RESID 49 (V): CB 31.555 31.555 31.575 -0.020 RESID 49 (V): H 9.044 9.044 9.048 -0.004 RESID 50 (K): N 118.341 118.341 116.582 1.759 RESID 50 (K): HA 3.959 3.959 4.046 -0.087 RESID 50 (K): C 180.060 180.060 178.071 1.989 RESID 50 (K): CA 60.356 60.356 59.043 1.313 RESID 50 (K): CB 32.839 32.839 31.613 1.226 RESID 50 (K): H 8.132 8.132 8.363 -0.231 RESID 51 (E): N 119.521 119.521 120.055 -0.534 RESID 51 (E): HA 4.046 4.046 3.945 0.101 RESID 51 (E): C 178.583 178.583 178.441 0.142 RESID 51 (E): CA 59.903 59.903 58.978 0.925 RESID 51 (E): CB 31.456 31.456 30.185 1.271 RESID 51 (E): H 7.877 7.877 7.444 0.433 RESID 52 (V): N 119.044 119.044 117.201 1.843 RESID 52 (V): HA 3.250 3.250 3.438 -0.188 RESID 52 (V): C 177.546 177.546 177.958 -0.412 RESID 52 (V): CA 67.901 67.901 65.739 2.162 RESID 52 (V): CB 31.377 31.377 31.625 -0.248 RESID 52 (V): H 8.245 8.245 8.285 -0.040 RESID 53 (M): N 114.669 114.669 116.706 -2.037 RESID 53 (M): HA 4.198 4.198 4.027 0.171 RESID 53 (M): C 178.699 178.699 177.274 1.425 RESID 53 (M): CA 57.748 57.748 58.326 -0.578 RESID 53 (M): CB 32.680 32.680 31.869 0.811 RESID 53 (M): H 8.188 8.188 8.155 0.033 RESID 54 (H): N 118.909 118.909 120.439 -1.530 RESID 54 (H): HA 4.117 4.117 4.099 0.018 RESID 54 (H): C 178.675 178.675 176.770 1.905 RESID 54 (H): CA 60.272 60.272 60.745 -0.473 RESID 54 (H): CB 30.597 30.597 29.708 0.889 RESID 54 (H): H 8.091 8.091 7.613 0.478 RESID 55 (Y): N 116.769 116.769 117.246 -0.477 RESID 55 (Y): HA 3.852 3.852 4.489 -0.637 RESID 55 (Y): C 177.794 177.794 178.055 -0.261 RESID 55 (Y): CA 63.717 63.717 60.053 3.664 RESID 55 (Y): CB 39.129 39.129 37.192 1.937 RESID 55 (Y): H 8.468 8.468 7.099 1.369 RESID 56 (L): N 120.819 120.819 120.835 -0.016 RESID 56 (L): HA 3.809 3.809 3.887 -0.078 RESID 56 (L): C 178.484 178.484 179.173 -0.689 RESID 56 (L): CA 58.622 58.622 57.763 0.859 RESID 56 (L): CB 42.581 42.581 41.121 1.460 RESID 56 (L): H 8.455 8.455 7.405 1.050 RESID 57 (G): N 104.896 104.896 106.770 -1.874 RESID 57 (G): C 175.647 175.647 175.733 -0.086 RESID 57 (G): CA 47.239 47.239 47.205 0.034 RESID 57 (G): H 7.691 7.691 8.228 -0.537 RESID 58 (Q): N 119.080 119.080 121.864 -2.784 RESID 58 (Q): HA 3.812 3.812 3.969 -0.157 RESID 58 (Q): C 177.429 177.429 177.756 -0.327 RESID 58 (Q): CA 58.678 58.678 58.513 0.165 RESID 58 (Q): CB 28.875 28.875 28.356 0.519 RESID 58 (Q): H 7.704 7.704 7.964 -0.260 RESID 59 (Y): N 120.995 120.995 122.425 -1.430 RESID 59 (Y): HA 3.804 3.804 4.221 -0.417 RESID 59 (Y): C 176.215 176.215 177.503 -1.288 RESID 59 (Y): CA 62.565 62.565 62.245 0.320 RESID 59 (Y): CB 38.619 38.619 38.763 -0.144 RESID 59 (Y): H 8.500 8.500 8.121 0.379 RESID 60 (I): N 116.532 116.532 119.430 -2.898 RESID 60 (I): HA 3.303 3.303 3.660 -0.357 RESID 60 (I): C 177.952 177.952 178.319 -0.367 RESID 60 (I): CA 65.547 65.547 65.816 -0.269 RESID 60 (I): CB 38.431 38.431 37.970 0.461 RESID 60 (I): H 7.585 7.585 8.777 -1.192 RESID 61 (M): N 115.556 115.556 119.586 -4.030 RESID 61 (M): HA 4.547 4.547 4.346 0.201 RESID 61 (M): C 180.579 180.579 178.017 2.562 RESID 61 (M): CA 57.563 57.563 58.244 -0.681 RESID 61 (M): CB 31.473 31.473 32.594 -1.121 RESID 61 (M): H 7.707 7.707 8.050 -0.343 RESID 62 (V): N 120.872 120.872 118.529 2.343 RESID 62 (V): HA 3.828 3.828 3.755 0.073 RESID 62 (V): C 178.786 178.786 177.425 1.361 RESID 62 (V): CA 66.112 66.112 64.518 1.594 RESID 62 (V): CB 31.991 31.991 32.192 -0.201 RESID 62 (V): H 9.009 9.009 8.366 0.643 RESID 63 (K): N 116.652 116.652 118.012 -1.360 RESID 63 (K): HA 4.057 4.057 4.109 -0.052 RESID 63 (K): C 174.784 174.784 175.828 -1.044 RESID 63 (K): CA 56.083 56.083 55.715 0.368 RESID 63 (K): CB 31.461 31.461 32.120 -0.658 RESID 63 (K): H 7.812 7.812 8.121 -0.309 RESID 64 (Q): N 115.445 115.445 114.168 1.277 RESID 64 (Q): HA 3.606 3.606 3.947 -0.341 RESID 64 (Q): C 175.550 175.550 175.263 0.287 RESID 64 (Q): CA 56.979 56.979 56.611 0.368 RESID 64 (Q): CB 26.248 26.248 25.112 1.136 RESID 64 (Q): H 7.642 7.642 8.044 -0.402 RESID 65 (L): N 115.724 115.724 119.785 -4.061 RESID 65 (L): HA 4.457 4.457 4.482 -0.025 RESID 65 (L): C 175.979 175.979 175.595 0.384 RESID 65 (L): CA 54.654 54.654 53.981 0.673 RESID 65 (L): CB 41.950 41.950 41.282 0.668 RESID 65 (L): H 8.097 8.097 7.684 0.413 RESID 66 (Y): N 112.953 112.953 114.767 -1.814 RESID 66 (Y): HA 5.292 5.292 5.273 0.019 RESID 66 (Y): C 173.941 173.941 174.540 -0.599 RESID 66 (Y): CA 54.629 54.629 54.023 0.606 RESID 66 (Y): CB 39.748 39.748 41.197 -1.449 RESID 66 (Y): H 6.856 6.856 6.714 0.142 RESID 67 (D): N 122.196 122.196 121.726 0.470 RESID 67 (D): HA 4.438 4.438 4.782 -0.344 RESID 67 (D): C 176.779 176.779 177.866 -1.087 RESID 67 (D): CA 53.980 53.980 53.721 0.259 RESID 67 (D): CB 43.532 43.532 42.862 0.670 RESID 67 (D): H 8.324 8.324 8.313 0.011 RESID 68 (Q): N 123.042 123.042 125.058 -2.016 RESID 68 (Q): HA 3.886 3.886 4.009 -0.123 RESID 68 (Q): C 177.122 177.122 176.949 0.173 RESID 68 (Q): CA 59.031 59.031 58.560 0.471 RESID 68 (Q): CB 29.087 29.087 27.771 1.316 RESID 68 (Q): H 8.563 8.563 8.835 -0.272 RESID 69 (Q): N 115.263 115.263 117.884 -2.621 RESID 69 (Q): HA 4.357 4.357 4.316 0.041 RESID 69 (Q): C 176.272 176.272 176.453 -0.181 RESID 69 (Q): CA 57.129 57.129 56.770 0.359 RESID 69 (Q): CB 30.124 30.124 29.665 0.459 RESID 69 (Q): H 8.356 8.356 8.294 0.062 RESID 70 (E): N 122.549 122.549 119.466 3.083 RESID 70 (E): HA 4.519 4.519 4.498 0.021 RESID 70 (E): C 175.953 175.953 175.978 -0.025 RESID 70 (E): CA 54.957 54.957 55.668 -0.711 RESID 70 (E): CB 29.560 29.560 30.226 -0.666 RESID 70 (E): H 8.227 8.227 7.590 0.637 RESID 71 (Q): N 118.815 118.815 121.983 -3.168 RESID 71 (Q): HA 4.552 4.552 4.205 0.347 RESID 71 (Q): C 174.842 174.842 176.398 -1.556 RESID 71 (Q): CA 59.697 59.697 58.451 1.246 RESID 71 (Q): CB 27.930 27.930 28.503 -0.573 RESID 71 (Q): H 8.253 8.253 8.799 -0.546 RESID 72 (H): N 111.141 111.141 110.638 0.503 RESID 72 (H): HA 4.173 4.173 4.509 -0.336 RESID 72 (H): C 173.749 173.749 174.634 -0.885 RESID 72 (H): CA 56.259 56.259 55.222 1.037 RESID 72 (H): CB 31.072 31.072 29.432 1.640 RESID 72 (H): H 7.412 7.412 7.427 -0.015 RESID 73 (M): N 119.350 119.350 121.372 -2.022 RESID 73 (M): HA 4.584 4.584 4.428 0.156 RESID 73 (M): C 174.311 174.311 174.011 0.300 RESID 73 (M): CA 53.186 53.186 54.355 -1.169 RESID 73 (M): CB 31.731 31.731 33.474 -1.743 RESID 73 (M): H 7.766 7.766 7.433 0.333 RESID 74 (V): N 122.542 122.542 126.893 -4.351 RESID 74 (V): HA 3.948 3.948 4.435 -0.487 RESID 74 (V): C 174.756 174.756 174.211 0.545 RESID 74 (V): CA 61.622 61.622 60.851 0.771 RESID 74 (V): CB 32.814 32.814 32.843 -0.029 RESID 74 (V): H 8.456 8.456 8.577 -0.121 RESID 75 (Y): N 125.680 125.680 126.425 -0.745 RESID 75 (Y): HA 4.759 4.759 5.196 -0.437 RESID 75 (Y): C 174.923 174.923 175.040 -0.117 RESID 75 (Y): CA 57.812 57.812 57.031 0.782 RESID 75 (Y): CB 38.849 38.849 38.884 -0.035 RESID 75 (Y): H 8.213 8.213 9.022 -0.809 RESID 76 (C): N 116.702 116.702 121.026 -4.324 RESID 76 (C): HA 4.739 4.739 4.630 0.109 RESID 76 (C): C 174.231 174.231 175.052 -0.821 RESID 76 (C): CA 56.103 56.103 58.191 -2.088 RESID 76 (C): CB 29.697 29.697 27.744 1.953 RESID 76 (C): H 8.307 8.307 8.873 -0.566 RESID 77 (G): N 111.569 111.569 109.376 2.193 RESID 77 (G): C 174.662 174.662 175.064 -0.402 RESID 77 (G): CA 47.149 47.149 46.360 0.789 RESID 77 (G): H 8.484 8.484 7.905 0.579 RESID 78 (G): N 113.022 113.022 112.906 0.116 RESID 78 (G): C 172.811 172.811 174.282 -1.471 RESID 78 (G): CA 45.760 45.760 44.881 0.879 RESID 78 (G): H 8.889 8.889 8.633 0.256 RESID 79 (D): N 119.431 119.431 120.059 -0.628 RESID 79 (D): HA 4.888 4.888 4.858 0.030 RESID 79 (D): C 176.302 176.302 176.071 0.231 RESID 79 (D): CA 53.093 53.093 53.215 -0.123 RESID 79 (D): CB 47.264 47.264 42.867 4.397 RESID 79 (D): H 7.789 7.789 7.834 -0.045 RESID 80 (L): N 128.421 128.421 124.441 3.980 RESID 80 (L): HA 4.064 4.064 4.257 -0.193 RESID 80 (L): C 179.059 179.059 178.737 0.322 RESID 80 (L): CA 58.803 58.803 57.624 1.179 RESID 80 (L): CB 42.403 42.403 42.374 0.029 RESID 80 (L): H 8.549 8.549 8.999 -0.450 RESID 81 (L): N 118.633 118.633 119.749 -1.116 RESID 81 (L): HA 3.867 3.867 3.993 -0.126 RESID 81 (L): C 178.542 178.542 178.336 0.206 RESID 81 (L): CA 58.771 58.771 57.939 0.832 RESID 81 (L): CB 42.649 42.649 41.216 1.433 RESID 81 (L): H 9.973 9.973 8.879 1.094 RESID 82 (G): N 105.564 105.564 105.957 -0.393 RESID 82 (G): C 176.907 176.907 175.788 1.119 RESID 82 (G): CA 48.063 48.063 47.187 0.876 RESID 82 (G): H 7.559 7.559 8.483 -0.924 RESID 83 (E): N 121.706 121.706 122.563 -0.857 RESID 83 (E): HA 3.982 3.982 4.099 -0.117 RESID 83 (E): C 179.215 179.215 178.705 0.510 RESID 83 (E): CA 59.161 59.161 58.799 0.362 RESID 83 (E): CB 29.493 29.493 29.544 -0.051 RESID 83 (E): H 7.536 7.536 8.082 -0.546 RESID 84 (L): N 118.455 118.455 120.803 -2.348 RESID 84 (L): HA 4.024 4.024 4.059 -0.035 RESID 84 (L): C 178.842 178.842 178.391 0.451 RESID 84 (L): CA 57.475 57.475 57.288 0.187 RESID 84 (L): CB 42.487 42.487 42.071 0.416 RESID 84 (L): H 7.701 7.701 7.987 -0.286 RESID 85 (L): N 115.271 115.271 115.369 -0.098 RESID 85 (L): HA 3.776 3.776 3.988 -0.212 RESID 85 (L): C 177.773 177.773 177.915 -0.142 RESID 85 (L): CA 56.375 56.375 56.142 0.233 RESID 85 (L): CB 43.893 43.893 42.486 1.407 RESID 85 (L): H 8.117 8.117 7.963 0.154 RESID 86 (G): N 107.216 107.216 105.047 2.169 RESID 86 (G): C 174.090 174.090 173.846 0.244 RESID 86 (G): CA 46.315 46.315 45.266 1.049 RESID 86 (G): H 7.983 7.983 8.063 -0.080 RESID 87 (R): N 113.296 113.296 116.645 -3.349 RESID 87 (R): HA 4.654 4.654 4.685 -0.031 RESID 87 (R): C 174.720 174.720 174.955 -0.235 RESID 87 (R): CA 54.279 54.279 53.995 0.284 RESID 87 (R): CB 34.395 34.395 31.751 2.644 RESID 87 (R): H 7.411 7.411 7.587 -0.176 RESID 88 (Q): N 115.575 115.575 119.881 -4.306 RESID 88 (Q): HA 4.053 4.053 4.254 -0.201 RESID 88 (Q): C 175.946 175.946 174.924 1.022 RESID 88 (Q): CA 57.412 57.412 57.419 -0.007 RESID 88 (Q): CB 29.790 29.790 28.921 0.869 RESID 88 (Q): H 8.653 8.653 8.845 -0.192 RESID 89 (S): N 110.451 110.451 111.225 -0.774 RESID 89 (S): HA 5.428 5.428 5.167 0.261 RESID 89 (S): C 173.062 173.062 172.831 0.231 RESID 89 (S): CA 57.011 57.011 56.129 0.882 RESID 89 (S): CB 66.560 66.560 66.225 0.335 RESID 89 (S): H 7.625 7.625 7.374 0.251 RESID 90 (F): N 115.159 115.159 116.695 -1.536 RESID 90 (F): HA 4.685 4.685 4.947 -0.262 RESID 90 (F): C 170.337 170.337 172.375 -2.038 RESID 90 (F): CA 57.198 57.198 57.148 0.050 RESID 90 (F): CB 40.412 40.412 40.309 0.103 RESID 90 (F): H 8.549 8.549 8.098 0.451 RESID 91 (S): N 113.637 113.637 113.949 -0.312 RESID 91 (S): HA 5.350 5.350 4.966 0.384 RESID 91 (S): C 178.100 178.100 176.082 2.018 RESID 91 (S): CA 54.748 54.748 54.918 -0.170 RESID 91 (S): CB 65.325 65.325 65.741 -0.416 RESID 91 (S): H 9.010 9.010 8.064 0.946 RESID 92 (V): N 120.560 120.560 127.565 -7.005 RESID 92 (V): HA 3.908 3.908 3.807 0.101 RESID 92 (V): C 175.704 175.704 176.544 -0.840 RESID 92 (V): CA 64.000 64.000 65.721 -1.721 RESID 92 (V): CB 30.800 30.800 32.065 -1.265 RESID 92 (V): H 8.948 8.948 9.104 -0.156 RESID 93 (K): N 116.481 116.481 118.175 -1.694 RESID 93 (K): HA 3.947 3.947 4.354 -0.407 RESID 93 (K): C 177.088 177.088 175.843 1.245 RESID 93 (K): CA 57.699 57.699 56.620 1.079 RESID 93 (K): CB 32.258 32.258 33.427 -1.169 RESID 93 (K): H 8.086 8.086 7.740 0.346 RESID 94 (D): N 114.885 114.885 119.346 -4.461 RESID 94 (D): HA 4.942 4.942 5.087 -0.145 RESID 94 (D): C 173.021 173.021 174.931 -1.910 RESID 94 (D): CA 51.589 51.589 51.740 -0.151 RESID 94 (D): CB 41.445 41.445 41.911 -0.466 RESID 94 (D): H 7.399 7.399 7.792 -0.393 RESID 95 (P): HA 4.418 4.418 5.003 -0.585 RESID 95 (P): CA 63.647 63.647 63.452 0.195 RESID 95 (P): CB 32.760 32.760 33.037 -0.277 RESID 96 (S): N 118.790 118.790 117.351 1.439 RESID 96 (S): HA 4.219 4.219 4.263 -0.044 RESID 96 (S): C 173.615 173.615 174.054 -0.439 RESID 96 (S): CA 64.525 64.525 63.772 0.753 RESID 96 (S): CB 61.994 61.994 61.186 0.808 RESID 96 (S): H 8.052 8.052 8.759 -0.707 RESID 97 (P): HA 4.347 4.347 4.427 -0.080 RESID 97 (P): CA 66.016 66.016 64.960 1.056 RESID 97 (P): CB 31.612 31.612 31.411 0.201 RESID 98 (L): N 117.938 117.938 119.067 -1.129 RESID 98 (L): HA 3.596 3.596 3.922 -0.326 RESID 98 (L): C 178.196 178.196 178.143 0.053 RESID 98 (L): CA 57.284 57.284 57.951 -0.667 RESID 98 (L): CB 41.409 41.409 40.271 1.138 RESID 98 (L): H 7.076 7.076 7.599 -0.523 RESID 99 (Y): N 117.957 117.957 117.875 0.082 RESID 99 (Y): HA 4.150 4.150 4.036 0.114 RESID 99 (Y): C 178.767 178.767 178.181 0.586 RESID 99 (Y): CA 61.223 61.223 62.045 -0.823 RESID 99 (Y): CB 37.038 37.038 37.577 -0.539 RESID 99 (Y): H 7.547 7.547 7.579 -0.032 RESID 100 (D): N 119.536 119.536 120.103 -0.567 RESID 100 (D): HA 4.326 4.326 4.398 -0.072 RESID 100 (D): C 177.737 177.737 178.046 -0.309 RESID 100 (D): CA 57.875 57.875 57.160 0.716 RESID 100 (D): CB 41.141 41.141 40.989 0.152 RESID 100 (D): H 8.292 8.292 7.656 0.636 RESID 101 (M): N 118.757 118.757 118.162 0.595 RESID 101 (M): HA 3.964 3.964 4.162 -0.198 RESID 101 (M): C 180.006 180.006 176.985 3.021 RESID 101 (M): CA 59.710 59.710 58.683 1.027 RESID 101 (M): CB 31.642 31.642 32.569 -0.927 RESID 101 (M): H 7.226 7.226 7.817 -0.591 RESID 102 (L): N 121.624 121.624 118.574 3.050 RESID 102 (L): HA 3.696 3.696 4.086 -0.390 RESID 102 (L): C 178.566 178.566 178.987 -0.421 RESID 102 (L): CA 58.927 58.927 56.878 2.049 RESID 102 (L): CB 41.485 41.485 41.617 -0.132 RESID 102 (L): H 8.472 8.472 7.654 0.818 RESID 103 (R): N 117.111 117.111 118.689 -1.578 RESID 103 (R): HA 3.970 3.970 3.998 -0.028 RESID 103 (R): C 178.818 178.818 177.951 0.867 RESID 103 (R): CA 59.503 59.503 59.466 0.037 RESID 103 (R): CB 30.295 30.295 30.374 -0.079 RESID 103 (R): H 7.932 7.932 8.338 -0.406 RESID 104 (K): N 114.172 114.172 113.802 0.370 RESID 104 (K): HA 4.222 4.222 4.439 -0.217 RESID 104 (K): C 177.556 177.556 177.181 0.375 RESID 104 (K): CA 57.960 57.960 56.629 1.331 RESID 104 (K): CB 34.227 34.227 32.118 2.109 RESID 104 (K): H 7.157 7.157 7.589 -0.432 RESID 105 (N): N 114.145 114.145 117.833 -3.688 RESID 105 (N): HA 4.731 4.731 4.864 -0.133 RESID 105 (N): C 172.822 172.822 173.715 -0.893 RESID 105 (N): CA 54.843 54.843 54.192 0.651 RESID 105 (N): CB 42.645 42.645 41.365 1.280 RESID 105 (N): H 7.665 7.665 8.003 -0.338 RESID 106 (L): N 118.600 118.600 119.812 -1.212 RESID 106 (L): HA 4.671 4.671 4.814 -0.143 RESID 106 (L): C 175.658 175.658 174.359 1.299 RESID 106 (L): CA 54.158 54.158 54.497 -0.339 RESID 106 (L): CB 43.565 43.565 45.158 -1.593 RESID 106 (L): H 7.439 7.439 8.112 -0.673 RESID 107 (V): N 122.739 122.739 124.337 -1.598 RESID 107 (V): HA 4.208 4.208 4.302 -0.094 RESID 107 (V): C 176.054 176.054 175.174 0.880 RESID 107 (V): CA 62.216 62.216 61.693 0.523 RESID 107 (V): CB 33.580 33.580 33.391 0.189 RESID 107 (V): H 8.182 8.182 8.240 -0.058 RESID 108 (T): N 120.854 120.854 115.829 5.025 RESID 108 (T): HA 4.336 4.336 4.635 -0.299 RESID 108 (T): C 174.216 174.216 174.518 -0.302 RESID 108 (T): CA 62.726 62.726 59.796 2.930 RESID 108 (T): CB 70.080 70.080 70.625 -0.545 RESID 108 (T): H 8.524 8.524 8.201 0.323 RESID 109 (L): N 125.529 125.529 123.108 2.421 RESID 109 (L): HA 4.352 4.352 4.314 0.038 RESID 109 (L): C 176.523 176.523 176.383 0.140 RESID 109 (L): CA 55.047 55.047 55.780 -0.733 RESID 109 (L): CB 42.590 42.590 42.208 0.382 RESID 109 (L): H 8.313 8.313 8.752 -0.439 RESID 110 (A): N 125.099 125.099 121.564 3.535 RESID 110 (A): HA 4.366 4.366 4.322 0.044 RESID 110 (A): C 176.847 176.847 176.963 -0.116 RESID 110 (A): CA 52.628 52.628 52.731 -0.103 RESID 110 (A): CB 19.706 19.706 19.570 0.136 RESID 110 (A): H 8.257 8.257 7.652 0.605 N HA C CA CB H RESID 25 (N): 6.247 0.328 0.990 -0.099 1.873 -0.148 RESID 26 (Q): 1.431 -0.080 0.682 1.071 0.841 0.372 RESID 27 (V): -5.822 0.615 -1.026 -1.401 2.401 0.865 RESID 28 (R): -2.856 0.300 -0.216 -1.056 3.930 0.553 RESID 29 (P): ----- 0.407 ----- -0.120 -0.483 ----- RESID 30 (K): 2.287 -0.021 -0.748 2.142 0.611 0.347 RESID 31 (L): -3.114 -0.105 -1.666 0.330 0.227 -0.338 RESID 32 (P): ----- -0.027 ----- 0.573 0.371 ----- RESID 33 (L): -6.218 -0.124 -0.521 -1.183 0.389 -0.855 RESID 34 (L): 1.150 -0.459 -0.917 0.087 0.577 -0.044 RESID 35 (K): -4.966 -0.219 1.255 0.582 0.451 -0.276 RESID 36 (I): -0.531 -0.142 -1.386 -0.954 -0.010 -0.814 RESID 37 (L): -2.237 -0.412 0.716 0.480 -1.662 -0.077 RESID 38 (H): 0.079 0.455 2.042 -1.308 1.148 0.313 RESID 39 (A): 2.407 -0.004 0.369 0.664 -0.309 -0.412 RESID 40 (A): -1.265 0.008 -1.795 -0.412 0.851 0.133 RESID 41 (G): -3.671 ----- 0.157 0.245 ----- -0.059 RESID 42 (A): 2.553 0.230 -1.605 1.212 0.237 0.105 RESID 43 (Q): -3.285 -0.045 0.033 -0.967 3.539 -0.037 RESID 44 (G): -0.015 ----- 1.153 -0.885 ----- 0.927 RESID 45 (E): -4.769 0.238 -0.795 1.028 1.413 0.039 RESID 46 (M): -2.946 0.736 0.444 -0.183 1.720 -0.217 RESID 47 (F): 0.423 -0.064 0.755 1.527 6.061 -0.288 RESID 48 (T): -1.027 0.405 0.384 0.659 0.209 -0.152 RESID 49 (V): 0.297 -0.240 0.174 0.742 -0.020 -0.004 RESID 50 (K): 1.759 -0.087 1.989 1.313 1.226 -0.231 RESID 51 (E): -0.534 0.101 0.142 0.925 1.271 0.433 RESID 52 (V): 1.843 -0.188 -0.412 2.162 -0.248 -0.040 RESID 53 (M): -2.037 0.171 1.425 -0.578 0.811 0.033 RESID 54 (H): -1.530 0.018 1.905 -0.473 0.889 0.478 RESID 55 (Y): -0.477 -0.637 -0.261 3.664 1.937 1.369 RESID 56 (L): -0.016 -0.078 -0.689 0.859 1.460 1.050 RESID 57 (G): -1.874 ----- -0.086 0.034 ----- -0.537 RESID 58 (Q): -2.784 -0.157 -0.327 0.165 0.519 -0.260 RESID 59 (Y): -1.430 -0.417 -1.288 0.320 -0.144 0.379 RESID 60 (I): -2.898 -0.357 -0.367 -0.269 0.461 -1.192 RESID 61 (M): -4.030 0.201 2.562 -0.681 -1.121 -0.343 RESID 62 (V): 2.343 0.073 1.361 1.594 -0.201 0.643 RESID 63 (K): -1.360 -0.052 -1.044 0.368 -0.658 -0.309 RESID 64 (Q): 1.277 -0.341 0.287 0.368 1.136 -0.402 RESID 65 (L): -4.061 -0.025 0.384 0.673 0.668 0.413 RESID 66 (Y): -1.814 0.019 -0.599 0.606 -1.449 0.142 RESID 67 (D): 0.470 -0.344 -1.087 0.259 0.670 0.011 RESID 68 (Q): -2.016 -0.123 0.173 0.471 1.316 -0.272 RESID 69 (Q): -2.621 0.041 -0.181 0.359 0.459 0.062 RESID 70 (E): 3.083 0.021 -0.025 -0.711 -0.666 0.637 RESID 71 (Q): -3.168 0.347 -1.556 1.246 -0.573 -0.546 RESID 72 (H): 0.503 -0.336 -0.885 1.037 1.640 -0.015 RESID 73 (M): -2.022 0.156 0.300 -1.169 -1.743 0.333 RESID 74 (V): -4.351 -0.487 0.545 0.771 -0.029 -0.121 RESID 75 (Y): -0.745 -0.437 -0.117 0.782 -0.035 -0.809 RESID 76 (C): -4.324 0.109 -0.821 -2.088 1.953 -0.566 RESID 77 (G): 2.193 ----- -0.402 0.789 ----- 0.579 RESID 78 (G): 0.116 ----- -1.471 0.879 ----- 0.256 RESID 79 (D): -0.628 0.030 0.231 -0.123 4.397 -0.045 RESID 80 (L): 3.980 -0.193 0.322 1.179 0.029 -0.450 RESID 81 (L): -1.116 -0.126 0.206 0.832 1.433 1.094 RESID 82 (G): -0.393 ----- 1.119 0.876 ----- -0.924 RESID 83 (E): -0.857 -0.117 0.510 0.362 -0.051 -0.546 RESID 84 (L): -2.348 -0.035 0.451 0.187 0.416 -0.286 RESID 85 (L): -0.098 -0.212 -0.142 0.233 1.407 0.154 RESID 86 (G): 2.169 ----- 0.244 1.049 ----- -0.080 RESID 87 (R): -3.349 -0.031 -0.235 0.284 2.644 -0.176 RESID 88 (Q): -4.306 -0.201 1.022 -0.007 0.869 -0.192 RESID 89 (S): -0.774 0.261 0.231 0.882 0.335 0.251 RESID 90 (F): -1.536 -0.262 -2.038 0.050 0.103 0.451 RESID 91 (S): -0.312 0.384 2.018 -0.170 -0.416 0.946 RESID 92 (V): -7.005 0.101 -0.840 -1.721 -1.265 -0.156 RESID 93 (K): -1.694 -0.407 1.245 1.079 -1.169 0.346 RESID 94 (D): -4.461 -0.145 -1.910 -0.151 -0.466 -0.393 RESID 95 (P): ----- -0.585 ----- 0.195 -0.277 ----- RESID 96 (S): 1.439 -0.044 -0.439 0.753 0.808 -0.707 RESID 97 (P): ----- -0.080 ----- 1.056 0.201 ----- RESID 98 (L): -1.129 -0.326 0.053 -0.667 1.138 -0.523 RESID 99 (Y): 0.082 0.114 0.586 -0.823 -0.539 -0.032 RESID 100 (D): -0.567 -0.072 -0.309 0.716 0.152 0.636 RESID 101 (M): 0.595 -0.198 3.021 1.027 -0.927 -0.591 RESID 102 (L): 3.050 -0.390 -0.421 2.049 -0.132 0.818 RESID 103 (R): -1.578 -0.028 0.867 0.037 -0.079 -0.406 RESID 104 (K): 0.370 -0.217 0.375 1.331 2.109 -0.432 RESID 105 (N): -3.688 -0.133 -0.893 0.651 1.280 -0.338 RESID 106 (L): -1.212 -0.143 1.299 -0.339 -1.593 -0.673 RESID 107 (V): -1.598 -0.094 0.880 0.523 0.189 -0.058 RESID 108 (T): 5.025 -0.299 -0.302 2.930 -0.545 0.323 RESID 109 (L): 2.421 0.038 0.140 -0.733 0.382 -0.439 RESID 110 (A): 3.535 0.044 -0.116 -0.103 0.136 0.605 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 83 Average Difference: 0.887 +/- 2.576 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 94 Average Difference: 0.035 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 83 Average Difference: -0.055 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 87 Average Difference: -0.339 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 80 Average Difference: -0.567 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 83 Average Difference: 0.013 +/- 0.506 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 119.996 0.672 RESID 24 (I): HA 4.147 4.147 3.448 0.699 RESID 24 (I): C 175.650 175.650 175.777 -0.127 RESID 24 (I): CA 61.342 61.342 63.198 -1.856 RESID 24 (I): CB 39.067 39.067 37.186 1.881 RESID 24 (I): H 8.119 8.119 8.319 -0.200 RESID 25 (N): N 122.032 122.032 117.022 5.010 RESID 25 (N): HA 4.704 4.704 4.293 0.411 RESID 25 (N): C 174.775 174.775 174.002 0.773 RESID 25 (N): CA 53.730 53.730 53.666 0.063 RESID 25 (N): CB 39.406 39.406 37.688 1.718 RESID 25 (N): H 8.446 8.446 8.376 0.070 RESID 26 (Q): N 118.655 118.655 117.429 1.226 RESID 26 (Q): HA 4.587 4.587 4.812 -0.225 RESID 26 (Q): C 175.291 175.291 174.456 0.835 RESID 26 (Q): CA 55.702 55.702 54.932 0.770 RESID 26 (Q): CB 32.258 32.258 31.895 0.363 RESID 26 (Q): H 8.215 8.215 7.812 0.403 RESID 27 (V): N 113.749 113.749 120.352 -6.603 RESID 27 (V): HA 4.867 4.867 4.272 0.595 RESID 27 (V): C 173.900 173.900 174.901 -1.001 RESID 27 (V): CA 59.116 59.116 60.461 -1.345 RESID 27 (V): CB 36.104 36.104 34.120 1.984 RESID 27 (V): H 9.417 9.417 8.499 0.918 RESID 28 (R): N 121.515 121.515 124.852 -3.337 RESID 28 (R): HA 5.457 5.457 5.120 0.337 RESID 28 (R): C 175.090 175.090 175.226 -0.136 RESID 28 (R): CA 52.571 52.571 53.872 -1.301 RESID 28 (R): CB 33.674 33.674 30.914 2.760 RESID 28 (R): H 8.901 8.901 8.455 0.446 RESID 29 (P): HA 4.995 4.995 4.423 0.572 RESID 29 (P): CA 62.052 62.052 62.379 -0.327 RESID 29 (P): CB 32.261 32.261 32.479 -0.218 RESID 30 (K): N 121.291 121.291 119.362 1.929 RESID 30 (K): HA 4.201 4.201 4.172 0.029 RESID 30 (K): C 177.557 177.557 178.410 -0.853 RESID 30 (K): CA 57.722 57.722 56.454 1.268 RESID 30 (K): CB 33.995 33.995 33.257 0.738 RESID 30 (K): H 8.476 8.476 8.159 0.317 RESID 31 (L): N 121.578 121.578 123.077 -1.499 RESID 31 (L): HA 4.055 4.055 4.090 -0.035 RESID 31 (L): C 174.261 174.261 176.914 -2.653 RESID 31 (L): CA 60.196 60.196 60.097 0.098 RESID 31 (L): CB 39.850 39.850 39.437 0.413 RESID 31 (L): H 8.584 8.584 8.874 -0.290 RESID 32 (P): HA 4.133 4.133 4.293 -0.160 RESID 32 (P): CA 66.578 66.578 65.639 0.939 RESID 32 (P): CB 31.477 31.477 31.255 0.222 RESID 33 (L): N 113.190 113.190 119.614 -6.424 RESID 33 (L): HA 3.975 3.975 4.009 -0.034 RESID 33 (L): C 177.726 177.726 179.088 -1.362 RESID 33 (L): CA 56.140 56.140 58.023 -1.883 RESID 33 (L): CB 41.847 41.847 41.623 0.224 RESID 33 (L): H 6.605 6.605 7.438 -0.833 RESID 34 (L): N 121.683 121.683 119.993 1.690 RESID 34 (L): HA 3.382 3.382 3.857 -0.475 RESID 34 (L): C 177.321 177.321 178.167 -0.846 RESID 34 (L): CA 58.237 58.237 57.735 0.502 RESID 34 (L): CB 41.911 41.911 41.397 0.514 RESID 34 (L): H 8.399 8.399 8.518 -0.119 RESID 35 (K): N 114.524 114.524 119.390 -4.866 RESID 35 (K): HA 3.793 3.793 3.972 -0.179 RESID 35 (K): C 180.207 180.207 178.755 1.452 RESID 35 (K): CA 60.071 60.071 59.726 0.345 RESID 35 (K): CB 32.469 32.469 31.872 0.597 RESID 35 (K): H 7.940 7.940 8.117 -0.177 RESID 36 (I): N 119.857 119.857 119.477 0.380 RESID 36 (I): HA 3.304 3.304 3.527 -0.223 RESID 36 (I): C 176.418 176.418 177.782 -1.364 RESID 36 (I): CA 64.480 64.480 65.002 -0.522 RESID 36 (I): CB 37.604 37.604 37.590 0.014 RESID 36 (I): H 6.742 6.742 7.336 -0.594 RESID 37 (L): N 116.695 116.695 119.072 -2.377 RESID 37 (L): HA 3.522 3.522 3.898 -0.376 RESID 37 (L): C 180.263 180.263 179.403 0.860 RESID 37 (L): CA 58.280 58.280 57.916 0.364 RESID 37 (L): CB 39.138 39.138 40.937 -1.799 RESID 37 (L): H 7.595 7.595 7.415 0.180 RESID 38 (H): N 117.829 117.829 117.444 0.385 RESID 38 (H): HA 4.682 4.682 4.197 0.485 RESID 38 (H): C 180.133 180.133 178.108 2.025 RESID 38 (H): CA 57.291 57.291 58.500 -1.209 RESID 38 (H): CB 31.411 31.411 30.251 1.160 RESID 38 (H): H 8.955 8.955 8.699 0.256 RESID 39 (A): N 124.006 124.006 121.767 2.239 RESID 39 (A): HA 4.246 4.246 4.235 0.011 RESID 39 (A): C 178.835 178.835 178.207 0.628 RESID 39 (A): CA 55.085 55.085 54.446 0.639 RESID 39 (A): CB 18.111 18.111 18.566 -0.455 RESID 39 (A): H 7.945 7.945 8.327 -0.382 RESID 40 (A): N 118.201 118.201 119.306 -1.105 RESID 40 (A): HA 4.421 4.421 4.369 0.052 RESID 40 (A): C 176.261 176.261 178.049 -1.788 RESID 40 (A): CA 52.136 52.136 52.325 -0.189 RESID 40 (A): CB 21.112 21.112 20.008 1.104 RESID 40 (A): H 7.665 7.665 7.368 0.297 RESID 41 (G): N 103.920 103.920 107.653 -3.733 RESID 41 (G): C 174.412 174.412 173.902 0.510 RESID 41 (G): CA 44.967 44.967 44.702 0.265 RESID 41 (G): H 7.683 7.683 7.704 -0.021 RESID 42 (A): N 123.582 123.582 121.819 1.763 RESID 42 (A): HA 3.635 3.635 3.362 0.273 RESID 42 (A): C 175.772 175.772 176.888 -1.116 RESID 42 (A): CA 52.680 52.680 51.041 1.639 RESID 42 (A): CB 19.356 19.356 19.282 0.074 RESID 42 (A): H 7.578 7.578 7.760 -0.182 RESID 43 (Q): N 116.996 116.996 120.509 -3.513 RESID 43 (Q): HA 4.349 4.349 4.442 -0.093 RESID 43 (Q): C 175.528 175.528 175.556 -0.028 RESID 43 (Q): CA 54.651 54.651 54.779 -0.128 RESID 43 (Q): CB 32.414 32.414 29.023 3.392 RESID 43 (Q): H 8.481 8.481 8.476 0.005 RESID 44 (G): N 108.128 108.128 107.784 0.344 RESID 44 (G): C 173.892 173.892 172.632 1.260 RESID 44 (G): CA 44.698 44.698 45.616 -0.918 RESID 44 (G): H 8.510 8.510 7.545 0.965 RESID 45 (E): N 114.113 114.113 118.615 -4.502 RESID 45 (E): HA 4.608 4.608 4.384 0.224 RESID 45 (E): C 174.007 174.007 174.595 -0.588 RESID 45 (E): CA 56.829 56.829 55.898 0.931 RESID 45 (E): CB 33.051 33.051 31.369 1.682 RESID 45 (E): H 8.245 8.245 8.251 -0.006 RESID 46 (M): N 115.322 115.322 117.553 -2.231 RESID 46 (M): HA 5.051 5.051 4.397 0.654 RESID 46 (M): C 174.637 174.637 174.438 0.199 RESID 46 (M): CA 54.264 54.264 54.080 0.184 RESID 46 (M): CB 35.854 35.854 33.811 2.043 RESID 46 (M): H 6.872 6.872 7.145 -0.273 RESID 47 (F): N 119.008 119.008 119.325 -0.317 RESID 47 (F): HA 5.094 5.094 5.247 -0.153 RESID 47 (F): C 175.742 175.742 175.186 0.556 RESID 47 (F): CA 57.338 57.338 55.524 1.814 RESID 47 (F): CB 46.912 46.912 41.380 5.532 RESID 47 (F): H 8.623 8.623 8.898 -0.275 RESID 48 (T): N 110.544 110.544 111.453 -0.909 RESID 48 (T): HA 4.990 4.990 4.532 0.458 RESID 48 (T): C 176.666 176.666 175.872 0.794 RESID 48 (T): CA 61.095 61.095 60.680 0.415 RESID 48 (T): CB 71.136 71.136 70.856 0.280 RESID 48 (T): H 9.108 9.108 9.009 0.099 RESID 49 (V): N 121.588 121.588 122.622 -1.034 RESID 49 (V): HA 3.381 3.381 3.573 -0.192 RESID 49 (V): C 177.726 177.726 177.089 0.637 RESID 49 (V): CA 68.241 68.241 66.735 1.506 RESID 49 (V): CB 31.555 31.555 31.960 -0.405 RESID 49 (V): H 9.044 9.044 8.700 0.344 RESID 50 (K): N 118.341 118.341 117.405 0.936 RESID 50 (K): HA 3.959 3.959 3.966 -0.007 RESID 50 (K): C 180.060 180.060 178.883 1.177 RESID 50 (K): CA 60.356 60.356 59.789 0.567 RESID 50 (K): CB 32.839 32.839 31.913 0.926 RESID 50 (K): H 8.132 8.132 8.328 -0.196 RESID 51 (E): N 119.521 119.521 119.009 0.512 RESID 51 (E): HA 4.046 4.046 3.900 0.146 RESID 51 (E): C 178.583 178.583 178.580 0.003 RESID 51 (E): CA 59.903 59.903 59.191 0.712 RESID 51 (E): CB 31.456 31.456 29.883 1.573 RESID 51 (E): H 7.877 7.877 7.539 0.338 RESID 52 (V): N 119.044 119.044 118.024 1.020 RESID 52 (V): HA 3.250 3.250 3.521 -0.271 RESID 52 (V): C 177.546 177.546 177.844 -0.298 RESID 52 (V): CA 67.901 67.901 65.775 2.126 RESID 52 (V): CB 31.377 31.377 31.060 0.317 RESID 52 (V): H 8.245 8.245 8.438 -0.193 RESID 53 (M): N 114.669 114.669 115.809 -1.140 RESID 53 (M): HA 4.198 4.198 3.917 0.281 RESID 53 (M): C 178.699 178.699 176.983 1.716 RESID 53 (M): CA 57.748 57.748 58.486 -0.738 RESID 53 (M): CB 32.680 32.680 31.799 0.881 RESID 53 (M): H 8.188 8.188 7.934 0.254 RESID 54 (H): N 118.909 118.909 120.474 -1.565 RESID 54 (H): HA 4.117 4.117 4.115 0.002 RESID 54 (H): C 178.675 178.675 177.064 1.611 RESID 54 (H): CA 60.272 60.272 60.326 -0.054 RESID 54 (H): CB 30.597 30.597 29.611 0.986 RESID 54 (H): H 8.091 8.091 7.271 0.820 RESID 55 (Y): N 116.769 116.769 116.888 -0.119 RESID 55 (Y): HA 3.852 3.852 4.467 -0.615 RESID 55 (Y): C 177.794 177.794 178.092 -0.298 RESID 55 (Y): CA 63.717 63.717 60.062 3.655 RESID 55 (Y): CB 39.129 39.129 37.164 1.965 RESID 55 (Y): H 8.468 8.468 7.240 1.228 RESID 56 (L): N 120.819 120.819 120.341 0.478 RESID 56 (L): HA 3.809 3.809 3.931 -0.122 RESID 56 (L): C 178.484 178.484 179.158 -0.674 RESID 56 (L): CA 58.622 58.622 57.597 1.025 RESID 56 (L): CB 42.581 42.581 41.105 1.476 RESID 56 (L): H 8.455 8.455 7.236 1.219 RESID 57 (G): N 104.896 104.896 106.795 -1.899 RESID 57 (G): C 175.647 175.647 175.741 -0.094 RESID 57 (G): CA 47.239 47.239 47.218 0.021 RESID 57 (G): H 7.691 7.691 7.840 -0.149 RESID 58 (Q): N 119.080 119.080 121.830 -2.750 RESID 58 (Q): HA 3.812 3.812 3.989 -0.177 RESID 58 (Q): C 177.429 177.429 177.769 -0.340 RESID 58 (Q): CA 58.678 58.678 58.516 0.162 RESID 58 (Q): CB 28.875 28.875 28.352 0.523 RESID 58 (Q): H 7.704 7.704 7.651 0.053 RESID 59 (Y): N 120.995 120.995 122.479 -1.484 RESID 59 (Y): HA 3.804 3.804 4.232 -0.428 RESID 59 (Y): C 176.215 176.215 177.509 -1.294 RESID 59 (Y): CA 62.565 62.565 62.250 0.315 RESID 59 (Y): CB 38.619 38.619 38.779 -0.160 RESID 59 (Y): H 8.500 8.500 8.134 0.366 RESID 60 (I): N 116.532 116.532 119.400 -2.868 RESID 60 (I): HA 3.303 3.303 3.654 -0.350 RESID 60 (I): C 177.952 177.952 178.307 -0.355 RESID 60 (I): CA 65.547 65.547 65.955 -0.408 RESID 60 (I): CB 38.431 38.431 37.983 0.448 RESID 60 (I): H 7.585 7.585 8.865 -1.280 RESID 61 (M): N 115.556 115.556 119.647 -4.091 RESID 61 (M): HA 4.547 4.547 4.358 0.189 RESID 61 (M): C 180.579 180.579 178.303 2.276 RESID 61 (M): CA 57.563 57.563 58.420 -0.857 RESID 61 (M): CB 31.473 31.473 31.901 -0.428 RESID 61 (M): H 7.707 7.707 8.160 -0.453 RESID 62 (V): N 120.872 120.872 119.212 1.660 RESID 62 (V): HA 3.828 3.828 3.844 -0.016 RESID 62 (V): C 178.786 178.786 177.544 1.242 RESID 62 (V): CA 66.112 66.112 64.850 1.262 RESID 62 (V): CB 31.991 31.991 32.021 -0.030 RESID 62 (V): H 9.009 9.009 8.322 0.687 RESID 63 (K): N 116.652 116.652 117.649 -0.997 RESID 63 (K): HA 4.057 4.057 4.139 -0.082 RESID 63 (K): C 174.784 174.784 175.893 -1.109 RESID 63 (K): CA 56.083 56.083 55.679 0.404 RESID 63 (K): CB 31.461 31.461 32.216 -0.755 RESID 63 (K): H 7.812 7.812 8.126 -0.314 RESID 64 (Q): N 115.445 115.445 114.226 1.219 RESID 64 (Q): HA 3.606 3.606 3.937 -0.331 RESID 64 (Q): C 175.550 175.550 175.288 0.262 RESID 64 (Q): CA 56.979 56.979 56.642 0.337 RESID 64 (Q): CB 26.248 26.248 25.118 1.130 RESID 64 (Q): H 7.642 7.642 7.928 -0.286 RESID 65 (L): N 115.724 115.724 119.260 -3.536 RESID 65 (L): HA 4.457 4.457 4.502 -0.045 RESID 65 (L): C 175.979 175.979 175.595 0.384 RESID 65 (L): CA 54.654 54.654 54.027 0.627 RESID 65 (L): CB 41.950 41.950 41.365 0.585 RESID 65 (L): H 8.097 8.097 7.684 0.413 RESID 66 (Y): N 112.953 112.953 114.674 -1.721 RESID 66 (Y): HA 5.292 5.292 5.222 0.070 RESID 66 (Y): C 173.941 173.941 174.499 -0.558 RESID 66 (Y): CA 54.629 54.629 54.026 0.603 RESID 66 (Y): CB 39.748 39.748 40.919 -1.171 RESID 66 (Y): H 6.856 6.856 6.716 0.140 RESID 67 (D): N 122.196 122.196 120.749 1.447 RESID 67 (D): HA 4.438 4.438 4.794 -0.356 RESID 67 (D): C 176.779 176.779 177.557 -0.778 RESID 67 (D): CA 53.980 53.980 53.057 0.923 RESID 67 (D): CB 43.532 43.532 43.888 -0.356 RESID 67 (D): H 8.324 8.324 8.465 -0.141 RESID 68 (Q): N 123.042 123.042 122.514 0.528 RESID 68 (Q): HA 3.886 3.886 4.181 -0.295 RESID 68 (Q): C 177.122 177.122 177.213 -0.091 RESID 68 (Q): CA 59.031 59.031 58.684 0.347 RESID 68 (Q): CB 29.087 29.087 28.781 0.306 RESID 68 (Q): H 8.563 8.563 8.688 -0.125 RESID 69 (Q): N 115.263 115.263 117.884 -2.621 RESID 69 (Q): HA 4.357 4.357 4.222 0.135 RESID 69 (Q): C 176.272 176.272 176.060 0.212 RESID 69 (Q): CA 57.129 57.129 57.200 -0.071 RESID 69 (Q): CB 30.124 30.124 29.744 0.380 RESID 69 (Q): H 8.356 8.356 7.843 0.513 RESID 70 (E): N 122.549 122.549 117.938 4.611 RESID 70 (E): HA 4.519 4.519 4.458 0.061 RESID 70 (E): C 175.953 175.953 175.954 -0.001 RESID 70 (E): CA 54.957 54.957 55.378 -0.421 RESID 70 (E): CB 29.560 29.560 29.877 -0.317 RESID 70 (E): H 8.227 8.227 8.258 -0.031 RESID 71 (Q): N 118.815 118.815 122.796 -3.981 RESID 71 (Q): HA 4.552 4.552 4.067 0.485 RESID 71 (Q): C 174.842 174.842 176.512 -1.670 RESID 71 (Q): CA 59.697 59.697 58.385 1.312 RESID 71 (Q): CB 27.930 27.930 28.591 -0.661 RESID 71 (Q): H 8.253 8.253 8.803 -0.550 RESID 72 (H): N 111.141 111.141 111.229 -0.088 RESID 72 (H): HA 4.173 4.173 4.447 -0.274 RESID 72 (H): C 173.749 173.749 174.399 -0.650 RESID 72 (H): CA 56.259 56.259 55.039 1.220 RESID 72 (H): CB 31.072 31.072 29.272 1.800 RESID 72 (H): H 7.412 7.412 7.703 -0.291 RESID 73 (M): N 119.350 119.350 121.119 -1.769 RESID 73 (M): HA 4.584 4.584 4.513 0.071 RESID 73 (M): C 174.311 174.311 173.905 0.406 RESID 73 (M): CA 53.186 53.186 54.134 -0.948 RESID 73 (M): CB 31.731 31.731 33.927 -2.196 RESID 73 (M): H 7.766 7.766 7.376 0.390 RESID 74 (V): N 122.542 122.542 126.341 -3.799 RESID 74 (V): HA 3.948 3.948 4.426 -0.478 RESID 74 (V): C 174.756 174.756 174.135 0.621 RESID 74 (V): CA 61.622 61.622 60.847 0.775 RESID 74 (V): CB 32.814 32.814 33.234 -0.420 RESID 74 (V): H 8.456 8.456 8.588 -0.132 RESID 75 (Y): N 125.680 125.680 125.298 0.382 RESID 75 (Y): HA 4.759 4.759 5.191 -0.432 RESID 75 (Y): C 174.923 174.923 175.182 -0.259 RESID 75 (Y): CA 57.812 57.812 57.181 0.631 RESID 75 (Y): CB 38.849 38.849 39.192 -0.343 RESID 75 (Y): H 8.213 8.213 9.101 -0.888 RESID 76 (C): N 116.702 116.702 120.772 -4.070 RESID 76 (C): HA 4.739 4.739 4.633 0.106 RESID 76 (C): C 174.231 174.231 175.435 -1.204 RESID 76 (C): CA 56.103 56.103 58.604 -2.501 RESID 76 (C): CB 29.697 29.697 27.732 1.965 RESID 76 (C): H 8.307 8.307 8.738 -0.431 RESID 77 (G): N 111.569 111.569 109.315 2.254 RESID 77 (G): C 174.662 174.662 174.965 -0.303 RESID 77 (G): CA 47.149 47.149 46.688 0.461 RESID 77 (G): H 8.484 8.484 7.781 0.703 RESID 78 (G): N 113.022 113.022 112.967 0.055 RESID 78 (G): C 172.811 172.811 174.323 -1.512 RESID 78 (G): CA 45.760 45.760 44.858 0.902 RESID 78 (G): H 8.889 8.889 8.622 0.267 RESID 79 (D): N 119.431 119.431 120.220 -0.789 RESID 79 (D): HA 4.888 4.888 4.815 0.073 RESID 79 (D): C 176.302 176.302 176.156 0.146 RESID 79 (D): CA 53.093 53.093 53.374 -0.281 RESID 79 (D): CB 47.264 47.264 42.865 4.399 RESID 79 (D): H 7.789 7.789 7.817 -0.028 RESID 80 (L): N 128.421 128.421 124.023 4.398 RESID 80 (L): HA 4.064 4.064 4.122 -0.058 RESID 80 (L): C 179.059 179.059 178.759 0.300 RESID 80 (L): CA 58.803 58.803 58.266 0.537 RESID 80 (L): CB 42.403 42.403 42.297 0.106 RESID 80 (L): H 8.549 8.549 9.028 -0.479 RESID 81 (L): N 118.633 118.633 119.969 -1.336 RESID 81 (L): HA 3.867 3.867 3.952 -0.085 RESID 81 (L): C 178.542 178.542 178.341 0.201 RESID 81 (L): CA 58.771 58.771 57.953 0.818 RESID 81 (L): CB 42.649 42.649 41.232 1.417 RESID 81 (L): H 9.973 9.973 8.848 1.125 RESID 82 (G): N 105.564 105.564 106.274 -0.710 RESID 82 (G): C 176.907 176.907 175.686 1.221 RESID 82 (G): CA 48.063 48.063 47.283 0.780 RESID 82 (G): H 7.559 7.559 8.504 -0.945 RESID 83 (E): N 121.706 121.706 122.473 -0.767 RESID 83 (E): HA 3.982 3.982 4.104 -0.122 RESID 83 (E): C 179.215 179.215 178.372 0.843 RESID 83 (E): CA 59.161 59.161 58.787 0.374 RESID 83 (E): CB 29.493 29.493 29.517 -0.024 RESID 83 (E): H 7.536 7.536 8.025 -0.489 RESID 84 (L): N 118.455 118.455 120.703 -2.248 RESID 84 (L): HA 4.024 4.024 3.995 0.029 RESID 84 (L): C 178.842 178.842 178.215 0.627 RESID 84 (L): CA 57.475 57.475 57.343 0.132 RESID 84 (L): CB 42.487 42.487 42.094 0.393 RESID 84 (L): H 7.701 7.701 7.838 -0.137 RESID 85 (L): N 115.271 115.271 116.584 -1.313 RESID 85 (L): HA 3.776 3.776 3.866 -0.090 RESID 85 (L): C 177.773 177.773 178.303 -0.530 RESID 85 (L): CA 56.375 56.375 57.008 -0.633 RESID 85 (L): CB 43.893 43.893 42.495 1.398 RESID 85 (L): H 8.117 8.117 8.169 -0.052 RESID 86 (G): N 107.216 107.216 104.058 3.158 RESID 86 (G): C 174.090 174.090 173.900 0.190 RESID 86 (G): CA 46.315 46.315 45.442 0.873 RESID 86 (G): H 7.983 7.983 8.247 -0.264 RESID 87 (R): N 113.296 113.296 118.198 -4.902 RESID 87 (R): HA 4.654 4.654 4.711 -0.057 RESID 87 (R): C 174.720 174.720 175.373 -0.653 RESID 87 (R): CA 54.279 54.279 53.703 0.576 RESID 87 (R): CB 34.395 34.395 31.557 2.838 RESID 87 (R): H 7.411 7.411 7.680 -0.269 RESID 88 (Q): N 115.575 115.575 120.828 -5.253 RESID 88 (Q): HA 4.053 4.053 4.296 -0.243 RESID 88 (Q): C 175.946 175.946 175.273 0.673 RESID 88 (Q): CA 57.412 57.412 57.551 -0.139 RESID 88 (Q): CB 29.790 29.790 29.046 0.745 RESID 88 (Q): H 8.653 8.653 8.829 -0.176 RESID 89 (S): N 110.451 110.451 112.699 -2.248 RESID 89 (S): HA 5.428 5.428 5.069 0.359 RESID 89 (S): C 173.062 173.062 173.037 0.025 RESID 89 (S): CA 57.011 57.011 57.000 0.011 RESID 89 (S): CB 66.560 66.560 65.557 1.003 RESID 89 (S): H 7.625 7.625 7.574 0.051 RESID 90 (F): N 115.159 115.159 115.466 -0.307 RESID 90 (F): HA 4.685 4.685 4.937 -0.252 RESID 90 (F): C 170.337 170.337 172.552 -2.215 RESID 90 (F): CA 57.198 57.198 57.066 0.132 RESID 90 (F): CB 40.412 40.412 40.054 0.358 RESID 90 (F): H 8.549 8.549 7.735 0.814 RESID 91 (S): N 113.637 113.637 113.865 -0.228 RESID 91 (S): HA 5.350 5.350 5.007 0.343 RESID 91 (S): C 178.100 178.100 174.970 3.130 RESID 91 (S): CA 54.748 54.748 56.127 -1.379 RESID 91 (S): CB 65.325 65.325 67.112 -1.788 RESID 91 (S): H 9.010 9.010 8.251 0.759 RESID 92 (V): N 120.560 120.560 120.372 0.188 RESID 92 (V): HA 3.908 3.908 3.844 0.064 RESID 92 (V): C 175.704 175.704 177.259 -1.555 RESID 92 (V): CA 64.000 64.000 65.736 -1.736 RESID 92 (V): CB 30.800 30.800 31.959 -1.159 RESID 92 (V): H 8.948 8.948 9.023 -0.075 RESID 93 (K): N 116.481 116.481 118.118 -1.637 RESID 93 (K): HA 3.947 3.947 4.320 -0.373 RESID 93 (K): C 177.088 177.088 176.270 0.818 RESID 93 (K): CA 57.699 57.699 56.882 0.817 RESID 93 (K): CB 32.258 32.258 33.428 -1.170 RESID 93 (K): H 8.086 8.086 7.669 0.417 RESID 94 (D): N 114.885 114.885 119.717 -4.832 RESID 94 (D): HA 4.942 4.942 5.111 -0.169 RESID 94 (D): C 173.021 173.021 175.232 -2.211 RESID 94 (D): CA 51.589 51.589 51.027 0.562 RESID 94 (D): CB 41.445 41.445 41.718 -0.273 RESID 94 (D): H 7.399 7.399 7.883 -0.484 RESID 95 (P): HA 4.418 4.418 4.770 -0.352 RESID 95 (P): CA 63.647 63.647 63.567 0.080 RESID 95 (P): CB 32.760 32.760 32.850 -0.090 RESID 96 (S): N 118.790 118.790 116.904 1.886 RESID 96 (S): HA 4.219 4.219 4.168 0.051 RESID 96 (S): C 173.615 173.615 173.954 -0.339 RESID 96 (S): CA 64.525 64.525 63.690 0.835 RESID 96 (S): CB 61.994 61.994 61.077 0.917 RESID 96 (S): H 8.052 8.052 8.608 -0.556 RESID 97 (P): HA 4.347 4.347 4.307 0.040 RESID 97 (P): CA 66.016 66.016 65.073 0.942 RESID 97 (P): CB 31.612 31.612 31.316 0.296 RESID 98 (L): N 117.938 117.938 120.126 -2.188 RESID 98 (L): HA 3.596 3.596 3.842 -0.246 RESID 98 (L): C 178.196 178.196 179.003 -0.807 RESID 98 (L): CA 57.284 57.284 57.801 -0.517 RESID 98 (L): CB 41.409 41.409 41.184 0.224 RESID 98 (L): H 7.076 7.076 7.916 -0.840 RESID 99 (Y): N 117.957 117.957 117.170 0.787 RESID 99 (Y): HA 4.150 4.150 4.084 0.066 RESID 99 (Y): C 178.767 178.767 178.198 0.569 RESID 99 (Y): CA 61.223 61.223 61.539 -0.316 RESID 99 (Y): CB 37.038 37.038 37.564 -0.526 RESID 99 (Y): H 7.547 7.547 7.707 -0.160 RESID 100 (D): N 119.536 119.536 120.332 -0.796 RESID 100 (D): HA 4.326 4.326 4.395 -0.069 RESID 100 (D): C 177.737 177.737 178.180 -0.443 RESID 100 (D): CA 57.875 57.875 57.082 0.793 RESID 100 (D): CB 41.141 41.141 40.945 0.196 RESID 100 (D): H 8.292 8.292 8.110 0.182 RESID 101 (M): N 118.757 118.757 117.313 1.444 RESID 101 (M): HA 3.964 3.964 4.289 -0.325 RESID 101 (M): C 180.006 180.006 176.813 3.193 RESID 101 (M): CA 59.710 59.710 58.271 1.439 RESID 101 (M): CB 31.642 31.642 32.816 -1.174 RESID 101 (M): H 7.226 7.226 7.627 -0.401 RESID 102 (L): N 121.624 121.624 118.706 2.918 RESID 102 (L): HA 3.696 3.696 4.252 -0.556 RESID 102 (L): C 178.566 178.566 178.878 -0.312 RESID 102 (L): CA 58.927 58.927 56.646 2.281 RESID 102 (L): CB 41.485 41.485 42.200 -0.715 RESID 102 (L): H 8.472 8.472 7.834 0.638 RESID 103 (R): N 117.111 117.111 118.303 -1.192 RESID 103 (R): HA 3.970 3.970 4.070 -0.100 RESID 103 (R): C 178.818 178.818 177.453 1.365 RESID 103 (R): CA 59.503 59.503 58.930 0.573 RESID 103 (R): CB 30.295 30.295 30.060 0.235 RESID 103 (R): H 7.932 7.932 8.406 -0.474 RESID 104 (K): N 114.172 114.172 116.093 -1.921 RESID 104 (K): HA 4.222 4.222 4.429 -0.207 RESID 104 (K): C 177.556 177.556 177.202 0.354 RESID 104 (K): CA 57.960 57.960 56.867 1.093 RESID 104 (K): CB 34.227 34.227 31.967 2.260 RESID 104 (K): H 7.157 7.157 8.049 -0.892 RESID 105 (N): N 114.145 114.145 116.646 -2.501 RESID 105 (N): HA 4.731 4.731 4.800 -0.069 RESID 105 (N): C 172.822 172.822 174.409 -1.587 RESID 105 (N): CA 54.843 54.843 54.039 0.804 RESID 105 (N): CB 42.645 42.645 41.096 1.549 RESID 105 (N): H 7.665 7.665 7.951 -0.286 RESID 106 (L): N 118.600 118.600 122.416 -3.816 RESID 106 (L): HA 4.671 4.671 4.507 0.164 RESID 106 (L): C 175.658 175.658 175.694 -0.036 RESID 106 (L): CA 54.158 54.158 54.154 0.004 RESID 106 (L): CB 43.565 43.565 42.744 0.821 RESID 106 (L): H 7.439 7.439 8.009 -0.570 RESID 107 (V): N 122.739 122.739 126.080 -3.341 RESID 107 (V): HA 4.208 4.208 4.290 -0.082 RESID 107 (V): C 176.054 176.054 175.088 0.966 RESID 107 (V): CA 62.216 62.216 62.032 0.183 RESID 107 (V): CB 33.580 33.580 32.737 0.843 RESID 107 (V): H 8.182 8.182 8.325 -0.143 RESID 108 (T): N 120.854 120.854 119.143 1.711 RESID 108 (T): HA 4.336 4.336 4.593 -0.257 RESID 108 (T): C 174.216 174.216 174.358 -0.142 RESID 108 (T): CA 62.726 62.726 59.853 2.873 RESID 108 (T): CB 70.080 70.080 70.926 -0.846 RESID 108 (T): H 8.524 8.524 8.190 0.334 RESID 109 (L): N 125.529 125.529 122.023 3.506 RESID 109 (L): HA 4.352 4.352 4.346 0.006 RESID 109 (L): C 176.523 176.523 177.137 -0.614 RESID 109 (L): CA 55.047 55.047 55.262 -0.215 RESID 109 (L): CB 42.590 42.590 42.186 0.404 RESID 109 (L): H 8.313 8.313 8.270 0.043 RESID 110 (A): N 125.099 125.099 122.466 2.633 RESID 110 (A): HA 4.366 4.366 4.289 0.077 RESID 110 (A): C 176.847 176.847 176.684 0.163 RESID 110 (A): CA 52.628 52.628 52.674 -0.046 RESID 110 (A): CB 19.706 19.706 19.512 0.194 RESID 110 (A): H 8.257 8.257 7.674 0.583 N HA C CA CB H RESID 25 (N): 5.010 0.411 0.773 0.063 1.718 0.070 RESID 26 (Q): 1.226 -0.225 0.835 0.770 0.363 0.403 RESID 27 (V): -6.603 0.595 -1.001 -1.345 1.984 0.918 RESID 28 (R): -3.337 0.337 -0.136 -1.301 2.760 0.446 RESID 29 (P): ----- 0.572 ----- -0.327 -0.218 ----- RESID 30 (K): 1.929 0.029 -0.853 1.268 0.738 0.317 RESID 31 (L): -1.499 -0.035 -2.653 0.098 0.413 -0.290 RESID 32 (P): ----- -0.160 ----- 0.939 0.222 ----- RESID 33 (L): -6.424 -0.034 -1.362 -1.883 0.224 -0.833 RESID 34 (L): 1.690 -0.475 -0.846 0.502 0.514 -0.119 RESID 35 (K): -4.866 -0.179 1.452 0.345 0.597 -0.177 RESID 36 (I): 0.380 -0.223 -1.364 -0.522 0.014 -0.594 RESID 37 (L): -2.377 -0.376 0.860 0.364 -1.799 0.180 RESID 38 (H): 0.385 0.485 2.025 -1.209 1.160 0.256 RESID 39 (A): 2.239 0.011 0.628 0.639 -0.455 -0.382 RESID 40 (A): -1.105 0.052 -1.788 -0.189 1.104 0.297 RESID 41 (G): -3.733 ----- 0.510 0.265 ----- -0.021 RESID 42 (A): 1.763 0.273 -1.116 1.639 0.074 -0.182 RESID 43 (Q): -3.513 -0.093 -0.028 -0.128 3.392 0.005 RESID 44 (G): 0.344 ----- 1.260 -0.918 ----- 0.965 RESID 45 (E): -4.502 0.224 -0.588 0.931 1.682 -0.006 RESID 46 (M): -2.231 0.654 0.199 0.184 2.043 -0.273 RESID 47 (F): -0.317 -0.153 0.556 1.814 5.532 -0.275 RESID 48 (T): -0.909 0.458 0.794 0.415 0.280 0.099 RESID 49 (V): -1.034 -0.192 0.637 1.506 -0.405 0.344 RESID 50 (K): 0.936 -0.007 1.177 0.567 0.926 -0.196 RESID 51 (E): 0.512 0.146 0.003 0.712 1.573 0.338 RESID 52 (V): 1.020 -0.271 -0.298 2.126 0.317 -0.193 RESID 53 (M): -1.140 0.281 1.716 -0.738 0.881 0.254 RESID 54 (H): -1.565 0.002 1.611 -0.054 0.986 0.820 RESID 55 (Y): -0.119 -0.615 -0.298 3.655 1.965 1.228 RESID 56 (L): 0.478 -0.122 -0.674 1.025 1.476 1.219 RESID 57 (G): -1.899 ----- -0.094 0.021 ----- -0.149 RESID 58 (Q): -2.750 -0.177 -0.340 0.162 0.523 0.053 RESID 59 (Y): -1.484 -0.428 -1.294 0.315 -0.160 0.366 RESID 60 (I): -2.868 -0.350 -0.355 -0.408 0.448 -1.280 RESID 61 (M): -4.091 0.189 2.276 -0.857 -0.428 -0.453 RESID 62 (V): 1.660 -0.016 1.242 1.262 -0.030 0.687 RESID 63 (K): -0.997 -0.082 -1.109 0.404 -0.755 -0.314 RESID 64 (Q): 1.219 -0.331 0.262 0.337 1.130 -0.286 RESID 65 (L): -3.536 -0.045 0.384 0.627 0.585 0.413 RESID 66 (Y): -1.721 0.070 -0.558 0.603 -1.171 0.140 RESID 67 (D): 1.447 -0.356 -0.778 0.923 -0.356 -0.141 RESID 68 (Q): 0.528 -0.295 -0.091 0.347 0.306 -0.125 RESID 69 (Q): -2.621 0.135 0.212 -0.071 0.380 0.513 RESID 70 (E): 4.611 0.061 -0.001 -0.421 -0.317 -0.031 RESID 71 (Q): -3.981 0.485 -1.670 1.312 -0.661 -0.550 RESID 72 (H): -0.088 -0.274 -0.650 1.220 1.800 -0.291 RESID 73 (M): -1.769 0.071 0.406 -0.948 -2.196 0.390 RESID 74 (V): -3.799 -0.478 0.621 0.775 -0.420 -0.132 RESID 75 (Y): 0.382 -0.432 -0.259 0.631 -0.343 -0.888 RESID 76 (C): -4.070 0.106 -1.204 -2.501 1.965 -0.431 RESID 77 (G): 2.254 ----- -0.303 0.461 ----- 0.703 RESID 78 (G): 0.055 ----- -1.512 0.902 ----- 0.267 RESID 79 (D): -0.789 0.073 0.146 -0.281 4.399 -0.028 RESID 80 (L): 4.398 -0.058 0.300 0.537 0.106 -0.479 RESID 81 (L): -1.336 -0.085 0.201 0.818 1.417 1.125 RESID 82 (G): -0.710 ----- 1.221 0.780 ----- -0.945 RESID 83 (E): -0.767 -0.122 0.843 0.374 -0.024 -0.489 RESID 84 (L): -2.248 0.029 0.627 0.132 0.393 -0.137 RESID 85 (L): -1.313 -0.090 -0.530 -0.633 1.398 -0.052 RESID 86 (G): 3.158 ----- 0.190 0.873 ----- -0.264 RESID 87 (R): -4.902 -0.057 -0.653 0.576 2.838 -0.269 RESID 88 (Q): -5.253 -0.243 0.673 -0.139 0.745 -0.176 RESID 89 (S): -2.248 0.359 0.025 0.011 1.003 0.051 RESID 90 (F): -0.307 -0.252 -2.215 0.132 0.358 0.814 RESID 91 (S): -0.228 0.343 3.130 -1.379 -1.788 0.759 RESID 92 (V): 0.188 0.064 -1.555 -1.736 -1.159 -0.075 RESID 93 (K): -1.637 -0.373 0.818 0.817 -1.170 0.417 RESID 94 (D): -4.832 -0.169 -2.211 0.562 -0.273 -0.484 RESID 95 (P): ----- -0.352 ----- 0.080 -0.090 ----- RESID 96 (S): 1.886 0.051 -0.339 0.835 0.917 -0.556 RESID 97 (P): ----- 0.040 ----- 0.942 0.296 ----- RESID 98 (L): -2.188 -0.246 -0.807 -0.517 0.224 -0.840 RESID 99 (Y): 0.787 0.066 0.569 -0.316 -0.526 -0.160 RESID 100 (D): -0.796 -0.069 -0.443 0.793 0.196 0.182 RESID 101 (M): 1.444 -0.325 3.193 1.439 -1.174 -0.401 RESID 102 (L): 2.918 -0.556 -0.312 2.281 -0.715 0.638 RESID 103 (R): -1.192 -0.100 1.365 0.573 0.235 -0.474 RESID 104 (K): -1.921 -0.207 0.354 1.093 2.260 -0.892 RESID 105 (N): -2.501 -0.069 -1.587 0.804 1.549 -0.286 RESID 106 (L): -3.816 0.164 -0.036 0.004 0.821 -0.570 RESID 107 (V): -3.341 -0.082 0.966 0.183 0.843 -0.143 RESID 108 (T): 1.711 -0.257 -0.142 2.873 -0.846 0.334 RESID 109 (L): 3.506 0.006 -0.614 -0.215 0.404 0.043 RESID 110 (A): 2.633 0.077 0.163 -0.046 0.194 0.583 DATA CS_STAT_INFO N RMS: 2.637 ppm Count: 83 Average Difference: 0.842 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 94 Average Difference: 0.015 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 83 Average Difference: -0.005 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 87 Average Difference: -0.307 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 80 Average Difference: -0.563 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 83 Average Difference: -0.001 +/- 0.509 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 121.632 -0.964 RESID 24 (I): HA 4.147 4.147 4.072 0.075 RESID 24 (I): C 175.650 175.650 176.632 -0.982 RESID 24 (I): CA 61.342 61.342 61.786 -0.444 RESID 24 (I): CB 39.067 39.067 38.833 0.234 RESID 24 (I): H 8.119 8.119 8.888 -0.769 RESID 25 (N): N 122.032 122.032 116.428 5.604 RESID 25 (N): HA 4.704 4.704 4.379 0.325 RESID 25 (N): C 174.775 174.775 173.888 0.887 RESID 25 (N): CA 53.730 53.730 53.858 -0.128 RESID 25 (N): CB 39.406 39.406 37.166 2.240 RESID 25 (N): H 8.446 8.446 8.547 -0.101 RESID 26 (Q): N 118.655 118.655 117.463 1.192 RESID 26 (Q): HA 4.587 4.587 4.584 0.003 RESID 26 (Q): C 175.291 175.291 174.252 1.039 RESID 26 (Q): CA 55.702 55.702 54.637 1.065 RESID 26 (Q): CB 32.258 32.258 31.756 0.502 RESID 26 (Q): H 8.215 8.215 7.788 0.427 RESID 27 (V): N 113.749 113.749 117.242 -3.493 RESID 27 (V): HA 4.867 4.867 4.434 0.433 RESID 27 (V): C 173.900 173.900 174.596 -0.696 RESID 27 (V): CA 59.116 59.116 59.378 -0.262 RESID 27 (V): CB 36.104 36.104 34.348 1.756 RESID 27 (V): H 9.417 9.417 8.375 1.042 RESID 28 (R): N 121.515 121.515 123.140 -1.625 RESID 28 (R): HA 5.457 5.457 5.210 0.247 RESID 28 (R): C 175.090 175.090 175.205 -0.115 RESID 28 (R): CA 52.571 52.571 53.542 -0.971 RESID 28 (R): CB 33.674 33.674 31.364 2.310 RESID 28 (R): H 8.901 8.901 8.435 0.466 RESID 29 (P): HA 4.995 4.995 4.531 0.464 RESID 29 (P): CA 62.052 62.052 62.432 -0.380 RESID 29 (P): CB 32.261 32.261 32.299 -0.038 RESID 30 (K): N 121.291 121.291 119.160 2.131 RESID 30 (K): HA 4.201 4.201 4.144 0.057 RESID 30 (K): C 177.557 177.557 178.341 -0.784 RESID 30 (K): CA 57.722 57.722 56.614 1.108 RESID 30 (K): CB 33.995 33.995 33.486 0.509 RESID 30 (K): H 8.476 8.476 8.325 0.151 RESID 31 (L): N 121.578 121.578 124.419 -2.841 RESID 31 (L): HA 4.055 4.055 4.149 -0.094 RESID 31 (L): C 174.261 174.261 175.825 -1.564 RESID 31 (L): CA 60.196 60.196 59.609 0.587 RESID 31 (L): CB 39.850 39.850 39.680 0.170 RESID 31 (L): H 8.584 8.584 8.940 -0.356 RESID 32 (P): HA 4.133 4.133 4.255 -0.122 RESID 32 (P): CA 66.578 66.578 65.737 0.841 RESID 32 (P): CB 31.477 31.477 31.007 0.470 RESID 33 (L): N 113.190 113.190 119.477 -6.287 RESID 33 (L): HA 3.975 3.975 4.008 -0.033 RESID 33 (L): C 177.726 177.726 179.079 -1.353 RESID 33 (L): CA 56.140 56.140 58.256 -2.116 RESID 33 (L): CB 41.847 41.847 41.372 0.475 RESID 33 (L): H 6.605 6.605 7.475 -0.870 RESID 34 (L): N 121.683 121.683 120.007 1.676 RESID 34 (L): HA 3.382 3.382 3.866 -0.484 RESID 34 (L): C 177.321 177.321 178.163 -0.842 RESID 34 (L): CA 58.237 58.237 57.809 0.428 RESID 34 (L): CB 41.911 41.911 41.415 0.496 RESID 34 (L): H 8.399 8.399 8.517 -0.118 RESID 35 (K): N 114.524 114.524 119.561 -5.037 RESID 35 (K): HA 3.793 3.793 3.991 -0.198 RESID 35 (K): C 180.207 180.207 178.878 1.329 RESID 35 (K): CA 60.071 60.071 59.565 0.506 RESID 35 (K): CB 32.469 32.469 31.947 0.522 RESID 35 (K): H 7.940 7.940 8.010 -0.070 RESID 36 (I): N 119.857 119.857 120.000 -0.143 RESID 36 (I): HA 3.304 3.304 3.472 -0.168 RESID 36 (I): C 176.418 176.418 177.719 -1.301 RESID 36 (I): CA 64.480 64.480 65.302 -0.822 RESID 36 (I): CB 37.604 37.604 37.614 -0.010 RESID 36 (I): H 6.742 6.742 7.319 -0.577 RESID 37 (L): N 116.695 116.695 119.359 -2.664 RESID 37 (L): HA 3.522 3.522 3.884 -0.362 RESID 37 (L): C 180.263 180.263 179.359 0.904 RESID 37 (L): CA 58.280 58.280 57.784 0.496 RESID 37 (L): CB 39.138 39.138 40.706 -1.568 RESID 37 (L): H 7.595 7.595 7.452 0.143 RESID 38 (H): N 117.829 117.829 117.546 0.283 RESID 38 (H): HA 4.682 4.682 4.187 0.495 RESID 38 (H): C 180.133 180.133 178.111 2.022 RESID 38 (H): CA 57.291 57.291 58.520 -1.229 RESID 38 (H): CB 31.411 31.411 30.275 1.136 RESID 38 (H): H 8.955 8.955 8.687 0.268 RESID 39 (A): N 124.006 124.006 121.700 2.306 RESID 39 (A): HA 4.246 4.246 4.244 0.002 RESID 39 (A): C 178.835 178.835 178.476 0.359 RESID 39 (A): CA 55.085 55.085 54.405 0.680 RESID 39 (A): CB 18.111 18.111 18.433 -0.322 RESID 39 (A): H 7.945 7.945 8.279 -0.334 RESID 40 (A): N 118.201 118.201 119.489 -1.288 RESID 40 (A): HA 4.421 4.421 4.369 0.052 RESID 40 (A): C 176.261 176.261 177.515 -1.254 RESID 40 (A): CA 52.136 52.136 52.477 -0.341 RESID 40 (A): CB 21.112 21.112 20.261 0.851 RESID 40 (A): H 7.665 7.665 7.586 0.079 RESID 41 (G): N 103.920 103.920 107.278 -3.358 RESID 41 (G): C 174.412 174.412 173.810 0.602 RESID 41 (G): CA 44.967 44.967 44.612 0.355 RESID 41 (G): H 7.683 7.683 7.648 0.035 RESID 42 (A): N 123.582 123.582 121.161 2.421 RESID 42 (A): HA 3.635 3.635 3.516 0.119 RESID 42 (A): C 175.772 175.772 177.143 -1.371 RESID 42 (A): CA 52.680 52.680 51.131 1.549 RESID 42 (A): CB 19.356 19.356 19.439 -0.083 RESID 42 (A): H 7.578 7.578 7.756 -0.178 RESID 43 (Q): N 116.996 116.996 122.014 -5.018 RESID 43 (Q): HA 4.349 4.349 4.512 -0.163 RESID 43 (Q): C 175.528 175.528 175.495 0.033 RESID 43 (Q): CA 54.651 54.651 55.205 -0.554 RESID 43 (Q): CB 32.414 32.414 28.960 3.454 RESID 43 (Q): H 8.481 8.481 8.517 -0.036 RESID 44 (G): N 108.128 108.128 106.677 1.451 RESID 44 (G): C 173.892 173.892 172.572 1.320 RESID 44 (G): CA 44.698 44.698 45.301 -0.603 RESID 44 (G): H 8.510 8.510 7.860 0.650 RESID 45 (E): N 114.113 114.113 118.948 -4.835 RESID 45 (E): HA 4.608 4.608 4.409 0.199 RESID 45 (E): C 174.007 174.007 174.776 -0.769 RESID 45 (E): CA 56.829 56.829 55.965 0.863 RESID 45 (E): CB 33.051 33.051 31.270 1.782 RESID 45 (E): H 8.245 8.245 8.238 0.007 RESID 46 (M): N 115.322 115.322 116.817 -1.495 RESID 46 (M): HA 5.051 5.051 4.544 0.507 RESID 46 (M): C 174.637 174.637 174.594 0.043 RESID 46 (M): CA 54.264 54.264 54.303 -0.039 RESID 46 (M): CB 35.854 35.854 33.543 2.311 RESID 46 (M): H 6.872 6.872 7.018 -0.146 RESID 47 (F): N 119.008 119.008 119.679 -0.671 RESID 47 (F): HA 5.094 5.094 5.183 -0.089 RESID 47 (F): C 175.742 175.742 175.455 0.287 RESID 47 (F): CA 57.338 57.338 55.672 1.666 RESID 47 (F): CB 46.912 46.912 41.324 5.588 RESID 47 (F): H 8.623 8.623 8.900 -0.277 RESID 48 (T): N 110.544 110.544 112.280 -1.736 RESID 48 (T): HA 4.990 4.990 4.586 0.404 RESID 48 (T): C 176.666 176.666 176.315 0.351 RESID 48 (T): CA 61.095 61.095 60.204 0.891 RESID 48 (T): CB 71.136 71.136 70.612 0.524 RESID 48 (T): H 9.108 9.108 9.314 -0.206 RESID 49 (V): N 121.588 121.588 121.923 -0.335 RESID 49 (V): HA 3.381 3.381 3.680 -0.299 RESID 49 (V): C 177.726 177.726 177.140 0.586 RESID 49 (V): CA 68.241 68.241 66.996 1.245 RESID 49 (V): CB 31.555 31.555 32.231 -0.676 RESID 49 (V): H 9.044 9.044 8.931 0.113 RESID 50 (K): N 118.341 118.341 116.316 2.025 RESID 50 (K): HA 3.959 3.959 4.097 -0.138 RESID 50 (K): C 180.060 180.060 178.671 1.389 RESID 50 (K): CA 60.356 60.356 59.006 1.350 RESID 50 (K): CB 32.839 32.839 31.811 1.028 RESID 50 (K): H 8.132 8.132 8.530 -0.398 RESID 51 (E): N 119.521 119.521 120.460 -0.939 RESID 51 (E): HA 4.046 4.046 3.924 0.122 RESID 51 (E): C 178.583 178.583 178.443 0.140 RESID 51 (E): CA 59.903 59.903 59.038 0.865 RESID 51 (E): CB 31.456 31.456 30.071 1.385 RESID 51 (E): H 7.877 7.877 7.452 0.425 RESID 52 (V): N 119.044 119.044 117.731 1.313 RESID 52 (V): HA 3.250 3.250 3.535 -0.285 RESID 52 (V): C 177.546 177.546 178.010 -0.464 RESID 52 (V): CA 67.901 67.901 65.976 1.925 RESID 52 (V): CB 31.377 31.377 31.666 -0.289 RESID 52 (V): H 8.245 8.245 8.487 -0.242 RESID 53 (M): N 114.669 114.669 116.331 -1.662 RESID 53 (M): HA 4.198 4.198 3.992 0.206 RESID 53 (M): C 178.699 178.699 176.991 1.708 RESID 53 (M): CA 57.748 57.748 58.371 -0.623 RESID 53 (M): CB 32.680 32.680 32.079 0.601 RESID 53 (M): H 8.188 8.188 8.090 0.098 RESID 54 (H): N 118.909 118.909 120.874 -1.965 RESID 54 (H): HA 4.117 4.117 4.145 -0.028 RESID 54 (H): C 178.675 178.675 177.069 1.606 RESID 54 (H): CA 60.272 60.272 60.487 -0.215 RESID 54 (H): CB 30.597 30.597 29.696 0.901 RESID 54 (H): H 8.091 8.091 7.298 0.793 RESID 55 (Y): N 116.769 116.769 117.570 -0.801 RESID 55 (Y): HA 3.852 3.852 4.188 -0.336 RESID 55 (Y): C 177.794 177.794 178.045 -0.251 RESID 55 (Y): CA 63.717 63.717 60.999 2.718 RESID 55 (Y): CB 39.129 39.129 37.160 1.969 RESID 55 (Y): H 8.468 8.468 7.616 0.852 RESID 56 (L): N 120.819 120.819 120.621 0.198 RESID 56 (L): HA 3.809 3.809 3.891 -0.082 RESID 56 (L): C 178.484 178.484 179.140 -0.656 RESID 56 (L): CA 58.622 58.622 57.802 0.820 RESID 56 (L): CB 42.581 42.581 41.090 1.491 RESID 56 (L): H 8.455 8.455 7.414 1.041 RESID 57 (G): N 104.896 104.896 106.806 -1.910 RESID 57 (G): C 175.647 175.647 175.730 -0.083 RESID 57 (G): CA 47.239 47.239 47.224 0.015 RESID 57 (G): H 7.691 7.691 8.062 -0.371 RESID 58 (Q): N 119.080 119.080 121.886 -2.806 RESID 58 (Q): HA 3.812 3.812 3.964 -0.152 RESID 58 (Q): C 177.429 177.429 177.753 -0.324 RESID 58 (Q): CA 58.678 58.678 58.492 0.186 RESID 58 (Q): CB 28.875 28.875 28.384 0.491 RESID 58 (Q): H 7.704 7.704 8.054 -0.350 RESID 59 (Y): N 120.995 120.995 122.279 -1.284 RESID 59 (Y): HA 3.804 3.804 4.218 -0.414 RESID 59 (Y): C 176.215 176.215 177.486 -1.271 RESID 59 (Y): CA 62.565 62.565 62.193 0.372 RESID 59 (Y): CB 38.619 38.619 38.754 -0.135 RESID 59 (Y): H 8.500 8.500 8.144 0.356 RESID 60 (I): N 116.532 116.532 119.677 -3.145 RESID 60 (I): HA 3.303 3.303 3.631 -0.328 RESID 60 (I): C 177.952 177.952 178.148 -0.196 RESID 60 (I): CA 65.547 65.547 65.808 -0.261 RESID 60 (I): CB 38.431 38.431 38.046 0.385 RESID 60 (I): H 7.585 7.585 8.776 -1.191 RESID 61 (M): N 115.556 115.556 118.916 -3.360 RESID 61 (M): HA 4.547 4.547 4.260 0.287 RESID 61 (M): C 180.579 180.579 178.174 2.405 RESID 61 (M): CA 57.563 57.563 58.347 -0.784 RESID 61 (M): CB 31.473 31.473 32.599 -1.126 RESID 61 (M): H 7.707 7.707 7.986 -0.279 RESID 62 (V): N 120.872 120.872 119.472 1.400 RESID 62 (V): HA 3.828 3.828 3.821 0.007 RESID 62 (V): C 178.786 178.786 177.550 1.236 RESID 62 (V): CA 66.112 66.112 64.684 1.428 RESID 62 (V): CB 31.991 31.991 32.013 -0.022 RESID 62 (V): H 9.009 9.009 8.325 0.684 RESID 63 (K): N 116.652 116.652 117.794 -1.142 RESID 63 (K): HA 4.057 4.057 4.125 -0.068 RESID 63 (K): C 174.784 174.784 175.929 -1.145 RESID 63 (K): CA 56.083 56.083 55.585 0.498 RESID 63 (K): CB 31.461 31.461 31.972 -0.511 RESID 63 (K): H 7.812 7.812 8.112 -0.300 RESID 64 (Q): N 115.445 115.445 114.875 0.570 RESID 64 (Q): HA 3.606 3.606 3.918 -0.312 RESID 64 (Q): C 175.550 175.550 175.068 0.482 RESID 64 (Q): CA 56.979 56.979 56.426 0.553 RESID 64 (Q): CB 26.248 26.248 25.368 0.880 RESID 64 (Q): H 7.642 7.642 8.007 -0.365 RESID 65 (L): N 115.724 115.724 118.839 -3.115 RESID 65 (L): HA 4.457 4.457 4.502 -0.045 RESID 65 (L): C 175.979 175.979 175.708 0.271 RESID 65 (L): CA 54.654 54.654 54.327 0.327 RESID 65 (L): CB 41.950 41.950 41.840 0.110 RESID 65 (L): H 8.097 8.097 7.580 0.517 RESID 66 (Y): N 112.953 112.953 114.555 -1.602 RESID 66 (Y): HA 5.292 5.292 5.284 0.008 RESID 66 (Y): C 173.941 173.941 174.111 -0.170 RESID 66 (Y): CA 54.629 54.629 53.770 0.859 RESID 66 (Y): CB 39.748 39.748 41.185 -1.437 RESID 66 (Y): H 6.856 6.856 6.960 -0.104 RESID 67 (D): N 122.196 122.196 121.078 1.118 RESID 67 (D): HA 4.438 4.438 4.794 -0.356 RESID 67 (D): C 176.779 176.779 177.264 -0.485 RESID 67 (D): CA 53.980 53.980 53.456 0.524 RESID 67 (D): CB 43.532 43.532 43.211 0.321 RESID 67 (D): H 8.324 8.324 8.250 0.074 RESID 68 (Q): N 123.042 123.042 124.322 -1.280 RESID 68 (Q): HA 3.886 3.886 4.035 -0.149 RESID 68 (Q): C 177.122 177.122 177.424 -0.302 RESID 68 (Q): CA 59.031 59.031 58.601 0.430 RESID 68 (Q): CB 29.087 29.087 28.584 0.503 RESID 68 (Q): H 8.563 8.563 8.796 -0.233 RESID 69 (Q): N 115.263 115.263 115.875 -0.612 RESID 69 (Q): HA 4.357 4.357 4.370 -0.013 RESID 69 (Q): C 176.272 176.272 176.437 -0.165 RESID 69 (Q): CA 57.129 57.129 56.283 0.846 RESID 69 (Q): CB 30.124 30.124 29.826 0.298 RESID 69 (Q): H 8.356 8.356 8.196 0.160 RESID 70 (E): N 122.549 122.549 119.872 2.677 RESID 70 (E): HA 4.519 4.519 4.481 0.038 RESID 70 (E): C 175.953 175.953 176.098 -0.145 RESID 70 (E): CA 54.957 54.957 55.553 -0.596 RESID 70 (E): CB 29.560 29.560 29.974 -0.415 RESID 70 (E): H 8.227 8.227 7.631 0.596 RESID 71 (Q): N 118.815 118.815 122.135 -3.320 RESID 71 (Q): HA 4.552 4.552 4.216 0.336 RESID 71 (Q): C 174.842 174.842 176.412 -1.570 RESID 71 (Q): CA 59.697 59.697 58.524 1.173 RESID 71 (Q): CB 27.930 27.930 28.541 -0.611 RESID 71 (Q): H 8.253 8.253 8.827 -0.574 RESID 72 (H): N 111.141 111.141 110.595 0.546 RESID 72 (H): HA 4.173 4.173 4.504 -0.331 RESID 72 (H): C 173.749 173.749 174.404 -0.655 RESID 72 (H): CA 56.259 56.259 55.148 1.111 RESID 72 (H): CB 31.072 31.072 29.299 1.773 RESID 72 (H): H 7.412 7.412 7.548 -0.136 RESID 73 (M): N 119.350 119.350 121.341 -1.991 RESID 73 (M): HA 4.584 4.584 4.439 0.145 RESID 73 (M): C 174.311 174.311 173.907 0.404 RESID 73 (M): CA 53.186 53.186 53.923 -0.737 RESID 73 (M): CB 31.731 31.731 33.806 -2.075 RESID 73 (M): H 7.766 7.766 7.516 0.250 RESID 74 (V): N 122.542 122.542 126.839 -4.297 RESID 74 (V): HA 3.948 3.948 4.535 -0.587 RESID 74 (V): C 174.756 174.756 174.250 0.506 RESID 74 (V): CA 61.622 61.622 60.107 1.515 RESID 74 (V): CB 32.814 32.814 32.699 0.115 RESID 74 (V): H 8.456 8.456 8.514 -0.058 RESID 75 (Y): N 125.680 125.680 125.666 0.014 RESID 75 (Y): HA 4.759 4.759 5.199 -0.440 RESID 75 (Y): C 174.923 174.923 175.309 -0.386 RESID 75 (Y): CA 57.812 57.812 57.216 0.596 RESID 75 (Y): CB 38.849 38.849 38.624 0.225 RESID 75 (Y): H 8.213 8.213 8.995 -0.782 RESID 76 (C): N 116.702 116.702 121.104 -4.402 RESID 76 (C): HA 4.739 4.739 4.648 0.091 RESID 76 (C): C 174.231 174.231 175.151 -0.920 RESID 76 (C): CA 56.103 56.103 58.603 -2.500 RESID 76 (C): CB 29.697 29.697 28.249 1.448 RESID 76 (C): H 8.307 8.307 8.810 -0.503 RESID 77 (G): N 111.569 111.569 109.335 2.234 RESID 77 (G): C 174.662 174.662 174.876 -0.214 RESID 77 (G): CA 47.149 47.149 46.512 0.637 RESID 77 (G): H 8.484 8.484 7.978 0.506 RESID 78 (G): N 113.022 113.022 112.935 0.087 RESID 78 (G): C 172.811 172.811 174.330 -1.519 RESID 78 (G): CA 45.760 45.760 44.880 0.880 RESID 78 (G): H 8.889 8.889 8.633 0.256 RESID 79 (D): N 119.431 119.431 120.161 -0.730 RESID 79 (D): HA 4.888 4.888 4.809 0.079 RESID 79 (D): C 176.302 176.302 176.021 0.281 RESID 79 (D): CA 53.093 53.093 53.444 -0.351 RESID 79 (D): CB 47.264 47.264 42.865 4.399 RESID 79 (D): H 7.789 7.789 7.802 -0.013 RESID 80 (L): N 128.421 128.421 125.276 3.145 RESID 80 (L): HA 4.064 4.064 4.141 -0.077 RESID 80 (L): C 179.059 179.059 178.322 0.737 RESID 80 (L): CA 58.803 58.803 57.674 1.129 RESID 80 (L): CB 42.403 42.403 42.190 0.213 RESID 80 (L): H 8.549 8.549 9.022 -0.473 RESID 81 (L): N 118.633 118.633 119.737 -1.104 RESID 81 (L): HA 3.867 3.867 3.950 -0.083 RESID 81 (L): C 178.542 178.542 178.016 0.526 RESID 81 (L): CA 58.771 58.771 58.012 0.759 RESID 81 (L): CB 42.649 42.649 41.294 1.355 RESID 81 (L): H 9.973 9.973 8.711 1.262 RESID 82 (G): N 105.564 105.564 105.160 0.404 RESID 82 (G): C 176.907 176.907 175.868 1.039 RESID 82 (G): CA 48.063 48.063 47.022 1.041 RESID 82 (G): H 7.559 7.559 8.158 -0.599 RESID 83 (E): N 121.706 121.706 122.531 -0.825 RESID 83 (E): HA 3.982 3.982 4.082 -0.100 RESID 83 (E): C 179.215 179.215 178.799 0.416 RESID 83 (E): CA 59.161 59.161 58.758 0.404 RESID 83 (E): CB 29.493 29.493 29.545 -0.052 RESID 83 (E): H 7.536 7.536 8.094 -0.558 RESID 84 (L): N 118.455 118.455 121.421 -2.966 RESID 84 (L): HA 4.024 4.024 3.999 0.025 RESID 84 (L): C 178.842 178.842 178.119 0.723 RESID 84 (L): CA 57.475 57.475 57.271 0.204 RESID 84 (L): CB 42.487 42.487 41.974 0.513 RESID 84 (L): H 7.701 7.701 7.911 -0.210 RESID 85 (L): N 115.271 115.271 115.065 0.206 RESID 85 (L): HA 3.776 3.776 3.974 -0.198 RESID 85 (L): C 177.773 177.773 177.851 -0.078 RESID 85 (L): CA 56.375 56.375 56.173 0.202 RESID 85 (L): CB 43.893 43.893 42.487 1.406 RESID 85 (L): H 8.117 8.117 7.919 0.198 RESID 86 (G): N 107.216 107.216 104.923 2.293 RESID 86 (G): C 174.090 174.090 173.844 0.246 RESID 86 (G): CA 46.315 46.315 45.223 1.092 RESID 86 (G): H 7.983 7.983 8.036 -0.053 RESID 87 (R): N 113.296 113.296 116.568 -3.272 RESID 87 (R): HA 4.654 4.654 4.675 -0.021 RESID 87 (R): C 174.720 174.720 174.874 -0.154 RESID 87 (R): CA 54.279 54.279 54.060 0.219 RESID 87 (R): CB 34.395 34.395 31.703 2.692 RESID 87 (R): H 7.411 7.411 7.628 -0.217 RESID 88 (Q): N 115.575 115.575 119.730 -4.155 RESID 88 (Q): HA 4.053 4.053 4.263 -0.210 RESID 88 (Q): C 175.946 175.946 174.970 0.976 RESID 88 (Q): CA 57.412 57.412 57.396 0.016 RESID 88 (Q): CB 29.790 29.790 28.932 0.858 RESID 88 (Q): H 8.653 8.653 8.837 -0.184 RESID 89 (S): N 110.451 110.451 111.354 -0.903 RESID 89 (S): HA 5.428 5.428 5.199 0.229 RESID 89 (S): C 173.062 173.062 172.848 0.214 RESID 89 (S): CA 57.011 57.011 56.168 0.843 RESID 89 (S): CB 66.560 66.560 66.312 0.248 RESID 89 (S): H 7.625 7.625 7.399 0.226 RESID 90 (F): N 115.159 115.159 117.055 -1.896 RESID 90 (F): HA 4.685 4.685 4.975 -0.290 RESID 90 (F): C 170.337 170.337 172.421 -2.084 RESID 90 (F): CA 57.198 57.198 57.128 0.070 RESID 90 (F): CB 40.412 40.412 40.516 -0.103 RESID 90 (F): H 8.549 8.549 8.076 0.473 RESID 91 (S): N 113.637 113.637 114.445 -0.808 RESID 91 (S): HA 5.350 5.350 4.981 0.369 RESID 91 (S): C 178.100 178.100 176.163 1.937 RESID 91 (S): CA 54.748 54.748 54.707 0.041 RESID 91 (S): CB 65.325 65.325 65.569 -0.244 RESID 91 (S): H 9.010 9.010 8.363 0.647 RESID 92 (V): N 120.560 120.560 126.984 -6.424 RESID 92 (V): HA 3.908 3.908 3.795 0.113 RESID 92 (V): C 175.704 175.704 176.800 -1.096 RESID 92 (V): CA 64.000 64.000 65.458 -1.458 RESID 92 (V): CB 30.800 30.800 31.887 -1.087 RESID 92 (V): H 8.948 8.948 9.271 -0.323 RESID 93 (K): N 116.481 116.481 118.333 -1.852 RESID 93 (K): HA 3.947 3.947 4.338 -0.391 RESID 93 (K): C 177.088 177.088 176.071 1.017 RESID 93 (K): CA 57.699 57.699 56.398 1.301 RESID 93 (K): CB 32.258 32.258 32.671 -0.413 RESID 93 (K): H 8.086 8.086 7.779 0.307 RESID 94 (D): N 114.885 114.885 119.251 -4.366 RESID 94 (D): HA 4.942 4.942 5.076 -0.134 RESID 94 (D): C 173.021 173.021 175.011 -1.990 RESID 94 (D): CA 51.589 51.589 51.687 -0.098 RESID 94 (D): CB 41.445 41.445 41.788 -0.343 RESID 94 (D): H 7.399 7.399 7.795 -0.396 RESID 95 (P): HA 4.418 4.418 4.922 -0.504 RESID 95 (P): CA 63.647 63.647 63.584 0.062 RESID 95 (P): CB 32.760 32.760 32.756 0.004 RESID 96 (S): N 118.790 118.790 117.147 1.643 RESID 96 (S): HA 4.219 4.219 4.276 -0.057 RESID 96 (S): C 173.615 173.615 174.071 -0.456 RESID 96 (S): CA 64.525 64.525 63.839 0.686 RESID 96 (S): CB 61.994 61.994 61.159 0.835 RESID 96 (S): H 8.052 8.052 8.775 -0.723 RESID 97 (P): HA 4.347 4.347 4.435 -0.088 RESID 97 (P): CA 66.016 66.016 65.013 1.003 RESID 97 (P): CB 31.612 31.612 31.320 0.292 RESID 98 (L): N 117.938 117.938 119.115 -1.177 RESID 98 (L): HA 3.596 3.596 3.785 -0.189 RESID 98 (L): C 178.196 178.196 177.846 0.350 RESID 98 (L): CA 57.284 57.284 58.628 -1.344 RESID 98 (L): CB 41.409 41.409 40.490 0.919 RESID 98 (L): H 7.076 7.076 7.722 -0.646 RESID 99 (Y): N 117.957 117.957 118.050 -0.093 RESID 99 (Y): HA 4.150 4.150 4.053 0.097 RESID 99 (Y): C 178.767 178.767 178.108 0.659 RESID 99 (Y): CA 61.223 61.223 62.144 -0.921 RESID 99 (Y): CB 37.038 37.038 37.619 -0.581 RESID 99 (Y): H 7.547 7.547 7.448 0.099 RESID 100 (D): N 119.536 119.536 120.081 -0.545 RESID 100 (D): HA 4.326 4.326 4.381 -0.055 RESID 100 (D): C 177.737 177.737 178.125 -0.388 RESID 100 (D): CA 57.875 57.875 57.138 0.737 RESID 100 (D): CB 41.141 41.141 40.818 0.323 RESID 100 (D): H 8.292 8.292 7.967 0.325 RESID 101 (M): N 118.757 118.757 117.343 1.414 RESID 101 (M): HA 3.964 3.964 4.334 -0.370 RESID 101 (M): C 180.006 180.006 177.100 2.906 RESID 101 (M): CA 59.710 59.710 57.547 2.163 RESID 101 (M): CB 31.642 31.642 32.155 -0.513 RESID 101 (M): H 7.226 7.226 7.846 -0.620 RESID 102 (L): N 121.624 121.624 119.146 2.478 RESID 102 (L): HA 3.696 3.696 4.236 -0.540 RESID 102 (L): C 178.566 178.566 179.101 -0.535 RESID 102 (L): CA 58.927 58.927 56.884 2.043 RESID 102 (L): CB 41.485 41.485 41.975 -0.490 RESID 102 (L): H 8.472 8.472 7.795 0.677 RESID 103 (R): N 117.111 117.111 118.882 -1.771 RESID 103 (R): HA 3.970 3.970 4.073 -0.103 RESID 103 (R): C 178.818 178.818 178.009 0.809 RESID 103 (R): CA 59.503 59.503 58.532 0.971 RESID 103 (R): CB 30.295 30.295 29.625 0.670 RESID 103 (R): H 7.932 7.932 8.579 -0.647 RESID 104 (K): N 114.172 114.172 116.894 -2.722 RESID 104 (K): HA 4.222 4.222 4.342 -0.120 RESID 104 (K): C 177.556 177.556 177.687 -0.131 RESID 104 (K): CA 57.960 57.960 57.198 0.762 RESID 104 (K): CB 34.227 34.227 31.861 2.366 RESID 104 (K): H 7.157 7.157 7.849 -0.692 RESID 105 (N): N 114.145 114.145 116.494 -2.349 RESID 105 (N): HA 4.731 4.731 4.794 -0.063 RESID 105 (N): C 172.822 172.822 174.482 -1.660 RESID 105 (N): CA 54.843 54.843 54.120 0.723 RESID 105 (N): CB 42.645 42.645 40.869 1.776 RESID 105 (N): H 7.665 7.665 8.005 -0.340 RESID 106 (L): N 118.600 118.600 122.408 -3.808 RESID 106 (L): HA 4.671 4.671 4.401 0.270 RESID 106 (L): C 175.658 175.658 175.980 -0.322 RESID 106 (L): CA 54.158 54.158 54.906 -0.748 RESID 106 (L): CB 43.565 43.565 42.000 1.565 RESID 106 (L): H 7.439 7.439 8.183 -0.744 RESID 107 (V): N 122.739 122.739 127.041 -4.302 RESID 107 (V): HA 4.208 4.208 4.262 -0.054 RESID 107 (V): C 176.054 176.054 175.279 0.775 RESID 107 (V): CA 62.216 62.216 61.377 0.840 RESID 107 (V): CB 33.580 33.580 32.016 1.564 RESID 107 (V): H 8.182 8.182 8.330 -0.148 RESID 108 (T): N 120.854 120.854 118.062 2.792 RESID 108 (T): HA 4.336 4.336 4.470 -0.134 RESID 108 (T): C 174.216 174.216 175.531 -1.315 RESID 108 (T): CA 62.726 62.726 61.517 1.209 RESID 108 (T): CB 70.080 70.080 70.302 -0.222 RESID 108 (T): H 8.524 8.524 8.067 0.457 RESID 109 (L): N 125.529 125.529 122.727 2.802 RESID 109 (L): HA 4.352 4.352 4.251 0.101 RESID 109 (L): C 176.523 176.523 176.128 0.395 RESID 109 (L): CA 55.047 55.047 56.371 -1.324 RESID 109 (L): CB 42.590 42.590 41.358 1.232 RESID 109 (L): H 8.313 8.313 8.217 0.096 RESID 110 (A): N 125.099 125.099 120.912 4.187 RESID 110 (A): HA 4.366 4.366 4.337 0.029 RESID 110 (A): C 176.847 176.847 177.216 -0.369 RESID 110 (A): CA 52.628 52.628 52.913 -0.285 RESID 110 (A): CB 19.706 19.706 19.314 0.392 RESID 110 (A): H 8.257 8.257 7.805 0.452 N HA C CA CB H RESID 25 (N): 5.604 0.325 0.887 -0.128 2.240 -0.101 RESID 26 (Q): 1.192 0.003 1.039 1.065 0.502 0.427 RESID 27 (V): -3.493 0.433 -0.696 -0.262 1.756 1.042 RESID 28 (R): -1.625 0.247 -0.115 -0.971 2.310 0.466 RESID 29 (P): ----- 0.464 ----- -0.380 -0.038 ----- RESID 30 (K): 2.131 0.057 -0.784 1.108 0.509 0.151 RESID 31 (L): -2.841 -0.094 -1.564 0.587 0.170 -0.356 RESID 32 (P): ----- -0.122 ----- 0.841 0.470 ----- RESID 33 (L): -6.287 -0.033 -1.353 -2.116 0.475 -0.870 RESID 34 (L): 1.676 -0.484 -0.842 0.428 0.496 -0.118 RESID 35 (K): -5.037 -0.198 1.329 0.506 0.522 -0.070 RESID 36 (I): -0.143 -0.168 -1.301 -0.822 -0.010 -0.577 RESID 37 (L): -2.664 -0.362 0.904 0.496 -1.568 0.143 RESID 38 (H): 0.283 0.495 2.022 -1.229 1.136 0.268 RESID 39 (A): 2.306 0.002 0.359 0.680 -0.322 -0.334 RESID 40 (A): -1.288 0.052 -1.254 -0.341 0.851 0.079 RESID 41 (G): -3.358 ----- 0.602 0.355 ----- 0.035 RESID 42 (A): 2.421 0.119 -1.371 1.549 -0.083 -0.178 RESID 43 (Q): -5.018 -0.163 0.033 -0.554 3.454 -0.036 RESID 44 (G): 1.451 ----- 1.320 -0.603 ----- 0.650 RESID 45 (E): -4.835 0.199 -0.769 0.863 1.782 0.007 RESID 46 (M): -1.495 0.507 0.043 -0.039 2.311 -0.146 RESID 47 (F): -0.671 -0.089 0.287 1.666 5.588 -0.277 RESID 48 (T): -1.736 0.404 0.351 0.891 0.524 -0.206 RESID 49 (V): -0.335 -0.299 0.586 1.245 -0.676 0.113 RESID 50 (K): 2.025 -0.138 1.389 1.350 1.028 -0.398 RESID 51 (E): -0.939 0.122 0.140 0.865 1.385 0.425 RESID 52 (V): 1.313 -0.285 -0.464 1.925 -0.289 -0.242 RESID 53 (M): -1.662 0.206 1.708 -0.623 0.601 0.098 RESID 54 (H): -1.965 -0.028 1.606 -0.215 0.901 0.793 RESID 55 (Y): -0.801 -0.336 -0.251 2.718 1.969 0.852 RESID 56 (L): 0.198 -0.082 -0.656 0.820 1.491 1.041 RESID 57 (G): -1.910 ----- -0.083 0.015 ----- -0.371 RESID 58 (Q): -2.806 -0.152 -0.324 0.186 0.491 -0.350 RESID 59 (Y): -1.284 -0.414 -1.271 0.372 -0.135 0.356 RESID 60 (I): -3.145 -0.328 -0.196 -0.261 0.385 -1.191 RESID 61 (M): -3.360 0.287 2.405 -0.784 -1.126 -0.279 RESID 62 (V): 1.400 0.007 1.236 1.428 -0.022 0.684 RESID 63 (K): -1.142 -0.068 -1.145 0.498 -0.511 -0.300 RESID 64 (Q): 0.570 -0.312 0.482 0.553 0.880 -0.365 RESID 65 (L): -3.115 -0.045 0.271 0.327 0.110 0.517 RESID 66 (Y): -1.602 0.008 -0.170 0.859 -1.437 -0.104 RESID 67 (D): 1.118 -0.356 -0.485 0.524 0.321 0.074 RESID 68 (Q): -1.280 -0.149 -0.302 0.430 0.503 -0.233 RESID 69 (Q): -0.612 -0.013 -0.165 0.846 0.298 0.160 RESID 70 (E): 2.677 0.038 -0.145 -0.596 -0.415 0.596 RESID 71 (Q): -3.320 0.336 -1.570 1.173 -0.611 -0.574 RESID 72 (H): 0.546 -0.331 -0.655 1.111 1.773 -0.136 RESID 73 (M): -1.991 0.145 0.404 -0.737 -2.075 0.250 RESID 74 (V): -4.297 -0.587 0.506 1.515 0.115 -0.058 RESID 75 (Y): 0.014 -0.440 -0.386 0.596 0.225 -0.782 RESID 76 (C): -4.402 0.091 -0.920 -2.500 1.448 -0.503 RESID 77 (G): 2.234 ----- -0.214 0.637 ----- 0.506 RESID 78 (G): 0.087 ----- -1.519 0.880 ----- 0.256 RESID 79 (D): -0.730 0.079 0.281 -0.351 4.399 -0.013 RESID 80 (L): 3.145 -0.077 0.737 1.129 0.213 -0.473 RESID 81 (L): -1.104 -0.083 0.526 0.759 1.355 1.262 RESID 82 (G): 0.404 ----- 1.039 1.041 ----- -0.599 RESID 83 (E): -0.825 -0.100 0.416 0.404 -0.052 -0.558 RESID 84 (L): -2.966 0.025 0.723 0.204 0.513 -0.210 RESID 85 (L): 0.206 -0.198 -0.078 0.202 1.406 0.198 RESID 86 (G): 2.293 ----- 0.246 1.092 ----- -0.053 RESID 87 (R): -3.272 -0.021 -0.154 0.219 2.692 -0.217 RESID 88 (Q): -4.155 -0.210 0.976 0.016 0.858 -0.184 RESID 89 (S): -0.903 0.229 0.214 0.843 0.248 0.226 RESID 90 (F): -1.896 -0.290 -2.084 0.070 -0.103 0.473 RESID 91 (S): -0.808 0.369 1.937 0.041 -0.244 0.647 RESID 92 (V): -6.424 0.113 -1.096 -1.458 -1.087 -0.323 RESID 93 (K): -1.852 -0.391 1.017 1.301 -0.413 0.307 RESID 94 (D): -4.366 -0.134 -1.990 -0.098 -0.343 -0.396 RESID 95 (P): ----- -0.504 ----- 0.062 0.004 ----- RESID 96 (S): 1.643 -0.057 -0.456 0.686 0.835 -0.723 RESID 97 (P): ----- -0.088 ----- 1.003 0.292 ----- RESID 98 (L): -1.177 -0.189 0.350 -1.344 0.919 -0.646 RESID 99 (Y): -0.093 0.097 0.659 -0.921 -0.581 0.099 RESID 100 (D): -0.545 -0.055 -0.388 0.737 0.323 0.325 RESID 101 (M): 1.414 -0.370 2.906 2.163 -0.513 -0.620 RESID 102 (L): 2.478 -0.540 -0.535 2.043 -0.490 0.677 RESID 103 (R): -1.771 -0.103 0.809 0.971 0.670 -0.647 RESID 104 (K): -2.722 -0.120 -0.131 0.762 2.366 -0.692 RESID 105 (N): -2.349 -0.063 -1.660 0.723 1.776 -0.340 RESID 106 (L): -3.808 0.270 -0.322 -0.748 1.565 -0.744 RESID 107 (V): -4.302 -0.054 0.775 0.840 1.564 -0.148 RESID 108 (T): 2.792 -0.134 -1.315 1.209 -0.222 0.457 RESID 109 (L): 2.802 0.101 0.395 -1.324 1.232 0.096 RESID 110 (A): 4.187 0.029 -0.369 -0.285 0.392 0.452 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 83 Average Difference: 0.926 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 94 Average Difference: 0.033 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 83 Average Difference: -0.017 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 87 Average Difference: -0.348 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 80 Average Difference: -0.619 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 83 Average Difference: 0.028 +/- 0.487 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 120.912 -0.244 RESID 24 (I): HA 4.147 4.147 4.127 0.020 RESID 24 (I): C 175.650 175.650 175.703 -0.053 RESID 24 (I): CA 61.342 61.342 61.904 -0.562 RESID 24 (I): CB 39.067 39.067 38.206 0.861 RESID 24 (I): H 8.119 8.119 8.862 -0.743 RESID 25 (N): N 122.032 122.032 118.244 3.788 RESID 25 (N): HA 4.704 4.704 4.431 0.273 RESID 25 (N): C 174.775 174.775 173.979 0.796 RESID 25 (N): CA 53.730 53.730 53.531 0.199 RESID 25 (N): CB 39.406 39.406 37.630 1.776 RESID 25 (N): H 8.446 8.446 8.602 -0.156 RESID 26 (Q): N 118.655 118.655 117.324 1.331 RESID 26 (Q): HA 4.587 4.587 4.569 0.018 RESID 26 (Q): C 175.291 175.291 174.304 0.987 RESID 26 (Q): CA 55.702 55.702 54.158 1.544 RESID 26 (Q): CB 32.258 32.258 31.024 1.234 RESID 26 (Q): H 8.215 8.215 7.848 0.367 RESID 27 (V): N 113.749 113.749 119.826 -6.077 RESID 27 (V): HA 4.867 4.867 4.269 0.598 RESID 27 (V): C 173.900 173.900 174.938 -1.038 RESID 27 (V): CA 59.116 59.116 60.521 -1.405 RESID 27 (V): CB 36.104 36.104 33.614 2.490 RESID 27 (V): H 9.417 9.417 8.404 1.013 RESID 28 (R): N 121.515 121.515 124.157 -2.642 RESID 28 (R): HA 5.457 5.457 5.133 0.324 RESID 28 (R): C 175.090 175.090 175.241 -0.151 RESID 28 (R): CA 52.571 52.571 53.775 -1.204 RESID 28 (R): CB 33.674 33.674 29.665 4.009 RESID 28 (R): H 8.901 8.901 8.349 0.552 RESID 29 (P): HA 4.995 4.995 4.490 0.505 RESID 29 (P): CA 62.052 62.052 62.120 -0.068 RESID 29 (P): CB 32.261 32.261 32.910 -0.649 RESID 30 (K): N 121.291 121.291 119.130 2.161 RESID 30 (K): HA 4.201 4.201 4.176 0.025 RESID 30 (K): C 177.557 177.557 178.847 -1.290 RESID 30 (K): CA 57.722 57.722 56.190 1.532 RESID 30 (K): CB 33.995 33.995 33.680 0.315 RESID 30 (K): H 8.476 8.476 8.128 0.348 RESID 31 (L): N 121.578 121.578 125.016 -3.438 RESID 31 (L): HA 4.055 4.055 4.160 -0.105 RESID 31 (L): C 174.261 174.261 176.036 -1.775 RESID 31 (L): CA 60.196 60.196 59.943 0.253 RESID 31 (L): CB 39.850 39.850 39.161 0.689 RESID 31 (L): H 8.584 8.584 8.964 -0.380 RESID 32 (P): HA 4.133 4.133 4.229 -0.096 RESID 32 (P): CA 66.578 66.578 66.117 0.461 RESID 32 (P): CB 31.477 31.477 31.198 0.279 RESID 33 (L): N 113.190 113.190 118.481 -5.291 RESID 33 (L): HA 3.975 3.975 3.990 -0.015 RESID 33 (L): C 177.726 177.726 178.752 -1.026 RESID 33 (L): CA 56.140 56.140 58.308 -2.168 RESID 33 (L): CB 41.847 41.847 41.400 0.447 RESID 33 (L): H 6.605 6.605 7.507 -0.902 RESID 34 (L): N 121.683 121.683 120.386 1.297 RESID 34 (L): HA 3.382 3.382 3.828 -0.446 RESID 34 (L): C 177.321 177.321 178.589 -1.268 RESID 34 (L): CA 58.237 58.237 58.262 -0.025 RESID 34 (L): CB 41.911 41.911 40.958 0.953 RESID 34 (L): H 8.399 8.399 8.408 -0.009 RESID 35 (K): N 114.524 114.524 119.232 -4.708 RESID 35 (K): HA 3.793 3.793 4.055 -0.262 RESID 35 (K): C 180.207 180.207 179.196 1.011 RESID 35 (K): CA 60.071 60.071 59.340 0.730 RESID 35 (K): CB 32.469 32.469 32.130 0.339 RESID 35 (K): H 7.940 7.940 8.216 -0.276 RESID 36 (I): N 119.857 119.857 120.431 -0.574 RESID 36 (I): HA 3.304 3.304 3.626 -0.322 RESID 36 (I): C 176.418 176.418 177.620 -1.202 RESID 36 (I): CA 64.480 64.480 65.563 -1.083 RESID 36 (I): CB 37.604 37.604 37.669 -0.065 RESID 36 (I): H 6.742 6.742 7.529 -0.787 RESID 37 (L): N 116.695 116.695 119.459 -2.764 RESID 37 (L): HA 3.522 3.522 3.915 -0.393 RESID 37 (L): C 180.263 180.263 179.400 0.863 RESID 37 (L): CA 58.280 58.280 57.893 0.387 RESID 37 (L): CB 39.138 39.138 40.769 -1.631 RESID 37 (L): H 7.595 7.595 8.054 -0.459 RESID 38 (H): N 117.829 117.829 117.426 0.403 RESID 38 (H): HA 4.682 4.682 4.219 0.463 RESID 38 (H): C 180.133 180.133 178.107 2.026 RESID 38 (H): CA 57.291 57.291 58.494 -1.203 RESID 38 (H): CB 31.411 31.411 30.317 1.094 RESID 38 (H): H 8.955 8.955 8.660 0.295 RESID 39 (A): N 124.006 124.006 122.008 1.998 RESID 39 (A): HA 4.246 4.246 4.210 0.036 RESID 39 (A): C 178.835 178.835 178.513 0.322 RESID 39 (A): CA 55.085 55.085 54.513 0.572 RESID 39 (A): CB 18.111 18.111 18.438 -0.327 RESID 39 (A): H 7.945 7.945 8.318 -0.373 RESID 40 (A): N 118.201 118.201 119.337 -1.136 RESID 40 (A): HA 4.421 4.421 4.347 0.074 RESID 40 (A): C 176.261 176.261 177.961 -1.700 RESID 40 (A): CA 52.136 52.136 52.466 -0.330 RESID 40 (A): CB 21.112 21.112 20.276 0.836 RESID 40 (A): H 7.665 7.665 7.584 0.081 RESID 41 (G): N 103.920 103.920 107.593 -3.673 RESID 41 (G): C 174.412 174.412 173.764 0.648 RESID 41 (G): CA 44.967 44.967 44.753 0.214 RESID 41 (G): H 7.683 7.683 7.718 -0.035 RESID 42 (A): N 123.582 123.582 121.419 2.163 RESID 42 (A): HA 3.635 3.635 3.431 0.204 RESID 42 (A): C 175.772 175.772 176.974 -1.202 RESID 42 (A): CA 52.680 52.680 50.830 1.850 RESID 42 (A): CB 19.356 19.356 19.508 -0.152 RESID 42 (A): H 7.578 7.578 7.665 -0.088 RESID 43 (Q): N 116.996 116.996 121.369 -4.373 RESID 43 (Q): HA 4.349 4.349 4.508 -0.159 RESID 43 (Q): C 175.528 175.528 175.482 0.046 RESID 43 (Q): CA 54.651 54.651 55.067 -0.416 RESID 43 (Q): CB 32.414 32.414 29.015 3.399 RESID 43 (Q): H 8.481 8.481 8.548 -0.067 RESID 44 (G): N 108.128 108.128 106.709 1.419 RESID 44 (G): C 173.892 173.892 172.579 1.313 RESID 44 (G): CA 44.698 44.698 45.283 -0.585 RESID 44 (G): H 8.510 8.510 7.805 0.705 RESID 45 (E): N 114.113 114.113 118.946 -4.833 RESID 45 (E): HA 4.608 4.608 4.467 0.141 RESID 45 (E): C 174.007 174.007 174.555 -0.548 RESID 45 (E): CA 56.829 56.829 55.773 1.056 RESID 45 (E): CB 33.051 33.051 31.213 1.838 RESID 45 (E): H 8.245 8.245 8.311 -0.066 RESID 46 (M): N 115.322 115.322 117.351 -2.029 RESID 46 (M): HA 5.051 5.051 4.319 0.732 RESID 46 (M): C 174.637 174.637 174.124 0.513 RESID 46 (M): CA 54.264 54.264 54.130 0.134 RESID 46 (M): CB 35.854 35.854 34.241 1.613 RESID 46 (M): H 6.872 6.872 7.018 -0.146 RESID 47 (F): N 119.008 119.008 119.905 -0.897 RESID 47 (F): HA 5.094 5.094 5.000 0.094 RESID 47 (F): C 175.742 175.742 174.031 1.711 RESID 47 (F): CA 57.338 57.338 55.800 1.538 RESID 47 (F): CB 46.912 46.912 41.258 5.654 RESID 47 (F): H 8.623 8.623 8.943 -0.320 RESID 48 (T): N 110.544 110.544 111.788 -1.244 RESID 48 (T): HA 4.990 4.990 4.524 0.466 RESID 48 (T): C 176.666 176.666 176.150 0.516 RESID 48 (T): CA 61.095 61.095 60.253 0.842 RESID 48 (T): CB 71.136 71.136 70.652 0.484 RESID 48 (T): H 9.108 9.108 8.268 0.840 RESID 49 (V): N 121.588 121.588 121.802 -0.214 RESID 49 (V): HA 3.381 3.381 3.605 -0.224 RESID 49 (V): C 177.726 177.726 177.737 -0.011 RESID 49 (V): CA 68.241 68.241 67.357 0.884 RESID 49 (V): CB 31.555 31.555 31.414 0.141 RESID 49 (V): H 9.044 9.044 9.003 0.041 RESID 50 (K): N 118.341 118.341 116.574 1.767 RESID 50 (K): HA 3.959 3.959 4.022 -0.063 RESID 50 (K): C 180.060 180.060 178.348 1.712 RESID 50 (K): CA 60.356 60.356 59.113 1.243 RESID 50 (K): CB 32.839 32.839 31.817 1.022 RESID 50 (K): H 8.132 8.132 8.620 -0.488 RESID 51 (E): N 119.521 119.521 119.959 -0.438 RESID 51 (E): HA 4.046 4.046 4.040 0.006 RESID 51 (E): C 178.583 178.583 178.559 0.024 RESID 51 (E): CA 59.903 59.903 58.367 1.536 RESID 51 (E): CB 31.456 31.456 29.844 1.612 RESID 51 (E): H 7.877 7.877 7.629 0.248 RESID 52 (V): N 119.044 119.044 118.558 0.486 RESID 52 (V): HA 3.250 3.250 3.537 -0.287 RESID 52 (V): C 177.546 177.546 178.026 -0.480 RESID 52 (V): CA 67.901 67.901 66.070 1.831 RESID 52 (V): CB 31.377 31.377 31.252 0.125 RESID 52 (V): H 8.245 8.245 8.356 -0.111 RESID 53 (M): N 114.669 114.669 116.444 -1.775 RESID 53 (M): HA 4.198 4.198 4.082 0.116 RESID 53 (M): C 178.699 178.699 177.411 1.288 RESID 53 (M): CA 57.748 57.748 58.538 -0.790 RESID 53 (M): CB 32.680 32.680 31.982 0.699 RESID 53 (M): H 8.188 8.188 8.107 0.081 RESID 54 (H): N 118.909 118.909 121.034 -2.125 RESID 54 (H): HA 4.117 4.117 4.151 -0.034 RESID 54 (H): C 178.675 178.675 177.064 1.611 RESID 54 (H): CA 60.272 60.272 60.566 -0.294 RESID 54 (H): CB 30.597 30.597 29.732 0.865 RESID 54 (H): H 8.091 8.091 7.350 0.741 RESID 55 (Y): N 116.769 116.769 117.537 -0.768 RESID 55 (Y): HA 3.852 3.852 4.212 -0.360 RESID 55 (Y): C 177.794 177.794 178.053 -0.259 RESID 55 (Y): CA 63.717 63.717 60.875 2.842 RESID 55 (Y): CB 39.129 39.129 37.135 1.994 RESID 55 (Y): H 8.468 8.468 7.512 0.956 RESID 56 (L): N 120.819 120.819 120.584 0.235 RESID 56 (L): HA 3.809 3.809 3.884 -0.075 RESID 56 (L): C 178.484 178.484 179.139 -0.655 RESID 56 (L): CA 58.622 58.622 57.701 0.921 RESID 56 (L): CB 42.581 42.581 41.078 1.503 RESID 56 (L): H 8.455 8.455 7.388 1.067 RESID 57 (G): N 104.896 104.896 106.933 -2.037 RESID 57 (G): C 175.647 175.647 175.770 -0.123 RESID 57 (G): CA 47.239 47.239 47.283 -0.044 RESID 57 (G): H 7.691 7.691 8.222 -0.531 RESID 58 (Q): N 119.080 119.080 121.798 -2.718 RESID 58 (Q): HA 3.812 3.812 4.011 -0.199 RESID 58 (Q): C 177.429 177.429 177.700 -0.271 RESID 58 (Q): CA 58.678 58.678 58.469 0.209 RESID 58 (Q): CB 28.875 28.875 28.422 0.453 RESID 58 (Q): H 7.704 7.704 8.129 -0.425 RESID 59 (Y): N 120.995 120.995 122.544 -1.549 RESID 59 (Y): HA 3.804 3.804 4.216 -0.412 RESID 59 (Y): C 176.215 176.215 177.435 -1.220 RESID 59 (Y): CA 62.565 62.565 62.113 0.452 RESID 59 (Y): CB 38.619 38.619 38.676 -0.057 RESID 59 (Y): H 8.500 8.500 8.100 0.400 RESID 60 (I): N 116.532 116.532 119.445 -2.913 RESID 60 (I): HA 3.303 3.303 3.669 -0.366 RESID 60 (I): C 177.952 177.952 178.383 -0.431 RESID 60 (I): CA 65.547 65.547 65.834 -0.287 RESID 60 (I): CB 38.431 38.431 37.941 0.490 RESID 60 (I): H 7.585 7.585 8.765 -1.180 RESID 61 (M): N 115.556 115.556 119.802 -4.246 RESID 61 (M): HA 4.547 4.547 4.404 0.143 RESID 61 (M): C 180.579 180.579 178.476 2.103 RESID 61 (M): CA 57.563 57.563 58.439 -0.876 RESID 61 (M): CB 31.473 31.473 31.944 -0.471 RESID 61 (M): H 7.707 7.707 8.206 -0.499 RESID 62 (V): N 120.872 120.872 119.286 1.586 RESID 62 (V): HA 3.828 3.828 3.817 0.011 RESID 62 (V): C 178.786 178.786 177.512 1.274 RESID 62 (V): CA 66.112 66.112 64.895 1.217 RESID 62 (V): CB 31.991 31.991 31.926 0.065 RESID 62 (V): H 9.009 9.009 8.384 0.625 RESID 63 (K): N 116.652 116.652 117.580 -0.928 RESID 63 (K): HA 4.057 4.057 4.136 -0.079 RESID 63 (K): C 174.784 174.784 175.824 -1.040 RESID 63 (K): CA 56.083 56.083 55.709 0.374 RESID 63 (K): CB 31.461 31.461 32.322 -0.861 RESID 63 (K): H 7.812 7.812 8.180 -0.368 RESID 64 (Q): N 115.445 115.445 114.155 1.290 RESID 64 (Q): HA 3.606 3.606 3.485 0.121 RESID 64 (Q): C 175.550 175.550 175.070 0.480 RESID 64 (Q): CA 56.979 56.979 56.410 0.569 RESID 64 (Q): CB 26.248 26.248 25.000 1.248 RESID 64 (Q): H 7.642 7.642 7.826 -0.184 RESID 65 (L): N 115.724 115.724 119.187 -3.463 RESID 65 (L): HA 4.457 4.457 4.462 -0.005 RESID 65 (L): C 175.979 175.979 175.531 0.448 RESID 65 (L): CA 54.654 54.654 53.750 0.904 RESID 65 (L): CB 41.950 41.950 41.199 0.751 RESID 65 (L): H 8.097 8.097 7.498 0.599 RESID 66 (Y): N 112.953 112.953 115.168 -2.215 RESID 66 (Y): HA 5.292 5.292 5.273 0.019 RESID 66 (Y): C 173.941 173.941 174.849 -0.908 RESID 66 (Y): CA 54.629 54.629 53.565 1.064 RESID 66 (Y): CB 39.748 39.748 40.614 -0.866 RESID 66 (Y): H 6.856 6.856 6.605 0.251 RESID 67 (D): N 122.196 122.196 120.996 1.200 RESID 67 (D): HA 4.438 4.438 4.779 -0.341 RESID 67 (D): C 176.779 176.779 177.638 -0.859 RESID 67 (D): CA 53.980 53.980 53.509 0.471 RESID 67 (D): CB 43.532 43.532 43.720 -0.188 RESID 67 (D): H 8.324 8.324 8.402 -0.078 RESID 68 (Q): N 123.042 123.042 122.818 0.224 RESID 68 (Q): HA 3.886 3.886 4.195 -0.309 RESID 68 (Q): C 177.122 177.122 177.266 -0.144 RESID 68 (Q): CA 59.031 59.031 58.671 0.360 RESID 68 (Q): CB 29.087 29.087 28.790 0.297 RESID 68 (Q): H 8.563 8.563 8.730 -0.167 RESID 69 (Q): N 115.263 115.263 117.762 -2.499 RESID 69 (Q): HA 4.357 4.357 4.244 0.113 RESID 69 (Q): C 176.272 176.272 175.990 0.282 RESID 69 (Q): CA 57.129 57.129 57.076 0.053 RESID 69 (Q): CB 30.124 30.124 29.825 0.300 RESID 69 (Q): H 8.356 8.356 7.941 0.415 RESID 70 (E): N 122.549 122.549 118.043 4.506 RESID 70 (E): HA 4.519 4.519 4.413 0.106 RESID 70 (E): C 175.953 175.953 175.871 0.082 RESID 70 (E): CA 54.957 54.957 55.383 -0.426 RESID 70 (E): CB 29.560 29.560 29.617 -0.057 RESID 70 (E): H 8.227 8.227 8.144 0.083 RESID 71 (Q): N 118.815 118.815 122.336 -3.521 RESID 71 (Q): HA 4.552 4.552 3.674 0.878 RESID 71 (Q): C 174.842 174.842 176.513 -1.671 RESID 71 (Q): CA 59.697 59.697 58.360 1.337 RESID 71 (Q): CB 27.930 27.930 28.363 -0.433 RESID 71 (Q): H 8.253 8.253 8.721 -0.468 RESID 72 (H): N 111.141 111.141 111.318 -0.177 RESID 72 (H): HA 4.173 4.173 4.429 -0.256 RESID 72 (H): C 173.749 173.749 174.590 -0.841 RESID 72 (H): CA 56.259 56.259 55.316 0.943 RESID 72 (H): CB 31.072 31.072 29.367 1.705 RESID 72 (H): H 7.412 7.412 7.709 -0.297 RESID 73 (M): N 119.350 119.350 121.451 -2.101 RESID 73 (M): HA 4.584 4.584 4.433 0.151 RESID 73 (M): C 174.311 174.311 173.959 0.352 RESID 73 (M): CA 53.186 53.186 53.948 -0.762 RESID 73 (M): CB 31.731 31.731 33.352 -1.621 RESID 73 (M): H 7.766 7.766 7.336 0.430 RESID 74 (V): N 122.542 122.542 127.088 -4.546 RESID 74 (V): HA 3.948 3.948 4.344 -0.396 RESID 74 (V): C 174.756 174.756 174.521 0.235 RESID 74 (V): CA 61.622 61.622 61.176 0.446 RESID 74 (V): CB 32.814 32.814 32.731 0.083 RESID 74 (V): H 8.456 8.456 8.493 -0.037 RESID 75 (Y): N 125.680 125.680 125.262 0.418 RESID 75 (Y): HA 4.759 4.759 5.082 -0.323 RESID 75 (Y): C 174.923 174.923 175.216 -0.293 RESID 75 (Y): CA 57.812 57.812 57.264 0.548 RESID 75 (Y): CB 38.849 38.849 38.204 0.645 RESID 75 (Y): H 8.213 8.213 9.048 -0.835 RESID 76 (C): N 116.702 116.702 120.816 -4.114 RESID 76 (C): HA 4.739 4.739 4.483 0.256 RESID 76 (C): C 174.231 174.231 175.172 -0.941 RESID 76 (C): CA 56.103 56.103 58.853 -2.750 RESID 76 (C): CB 29.697 29.697 27.020 2.677 RESID 76 (C): H 8.307 8.307 8.890 -0.583 RESID 77 (G): N 111.569 111.569 108.842 2.727 RESID 77 (G): C 174.662 174.662 175.013 -0.351 RESID 77 (G): CA 47.149 47.149 46.243 0.906 RESID 77 (G): H 8.484 8.484 8.003 0.481 RESID 78 (G): N 113.022 113.022 113.110 -0.088 RESID 78 (G): C 172.811 172.811 174.269 -1.458 RESID 78 (G): CA 45.760 45.760 44.922 0.838 RESID 78 (G): H 8.889 8.889 8.590 0.299 RESID 79 (D): N 119.431 119.431 120.329 -0.898 RESID 79 (D): HA 4.888 4.888 4.911 -0.023 RESID 79 (D): C 176.302 176.302 175.533 0.769 RESID 79 (D): CA 53.093 53.093 53.572 -0.478 RESID 79 (D): CB 47.264 47.264 42.978 4.286 RESID 79 (D): H 7.789 7.789 7.819 -0.029 RESID 80 (L): N 128.421 128.421 124.704 3.717 RESID 80 (L): HA 4.064 4.064 4.208 -0.144 RESID 80 (L): C 179.059 179.059 178.073 0.986 RESID 80 (L): CA 58.803 58.803 57.824 0.979 RESID 80 (L): CB 42.403 42.403 42.294 0.109 RESID 80 (L): H 8.549 8.549 8.950 -0.401 RESID 81 (L): N 118.633 118.633 119.711 -1.078 RESID 81 (L): HA 3.867 3.867 3.909 -0.042 RESID 81 (L): C 178.542 178.542 178.015 0.527 RESID 81 (L): CA 58.771 58.771 57.855 0.916 RESID 81 (L): CB 42.649 42.649 41.227 1.422 RESID 81 (L): H 9.973 9.973 7.639 2.334 RESID 82 (G): N 105.564 105.564 105.505 0.059 RESID 82 (G): C 176.907 176.907 175.765 1.142 RESID 82 (G): CA 48.063 48.063 46.984 1.079 RESID 82 (G): H 7.559 7.559 7.604 -0.045 RESID 83 (E): N 121.706 121.706 122.604 -0.898 RESID 83 (E): HA 3.982 3.982 4.070 -0.088 RESID 83 (E): C 179.215 179.215 178.779 0.436 RESID 83 (E): CA 59.161 59.161 58.806 0.355 RESID 83 (E): CB 29.493 29.493 29.556 -0.063 RESID 83 (E): H 7.536 7.536 8.099 -0.563 RESID 84 (L): N 118.455 118.455 120.904 -2.449 RESID 84 (L): HA 4.024 4.024 4.035 -0.011 RESID 84 (L): C 178.842 178.842 178.793 0.049 RESID 84 (L): CA 57.475 57.475 57.387 0.088 RESID 84 (L): CB 42.487 42.487 42.038 0.449 RESID 84 (L): H 7.701 7.701 8.106 -0.405 RESID 85 (L): N 115.271 115.271 115.715 -0.444 RESID 85 (L): HA 3.776 3.776 3.988 -0.212 RESID 85 (L): C 177.773 177.773 177.894 -0.121 RESID 85 (L): CA 56.375 56.375 56.112 0.263 RESID 85 (L): CB 43.893 43.893 42.425 1.468 RESID 85 (L): H 8.117 8.117 8.020 0.097 RESID 86 (G): N 107.216 107.216 104.915 2.301 RESID 86 (G): C 174.090 174.090 173.843 0.247 RESID 86 (G): CA 46.315 46.315 45.182 1.133 RESID 86 (G): H 7.983 7.983 8.045 -0.062 RESID 87 (R): N 113.296 113.296 116.433 -3.137 RESID 87 (R): HA 4.654 4.654 4.663 -0.009 RESID 87 (R): C 174.720 174.720 174.818 -0.098 RESID 87 (R): CA 54.279 54.279 53.991 0.288 RESID 87 (R): CB 34.395 34.395 31.753 2.642 RESID 87 (R): H 7.411 7.411 7.589 -0.178 RESID 88 (Q): N 115.575 115.575 119.485 -3.910 RESID 88 (Q): HA 4.053 4.053 4.284 -0.231 RESID 88 (Q): C 175.946 175.946 175.510 0.436 RESID 88 (Q): CA 57.412 57.412 57.545 -0.133 RESID 88 (Q): CB 29.790 29.790 29.412 0.378 RESID 88 (Q): H 8.653 8.653 8.821 -0.168 RESID 89 (S): N 110.451 110.451 110.862 -0.411 RESID 89 (S): HA 5.428 5.428 5.164 0.264 RESID 89 (S): C 173.062 173.062 172.981 0.081 RESID 89 (S): CA 57.011 57.011 56.322 0.689 RESID 89 (S): CB 66.560 66.560 65.913 0.647 RESID 89 (S): H 7.625 7.625 7.708 -0.083 RESID 90 (F): N 115.159 115.159 117.628 -2.469 RESID 90 (F): HA 4.685 4.685 4.910 -0.225 RESID 90 (F): C 170.337 170.337 172.416 -2.079 RESID 90 (F): CA 57.198 57.198 57.243 -0.045 RESID 90 (F): CB 40.412 40.412 40.595 -0.183 RESID 90 (F): H 8.549 8.549 7.911 0.638 RESID 91 (S): N 113.637 113.637 113.909 -0.272 RESID 91 (S): HA 5.350 5.350 5.062 0.288 RESID 91 (S): C 178.100 178.100 176.138 1.962 RESID 91 (S): CA 54.748 54.748 54.819 -0.071 RESID 91 (S): CB 65.325 65.325 65.829 -0.504 RESID 91 (S): H 9.010 9.010 8.188 0.822 RESID 92 (V): N 120.560 120.560 127.278 -6.718 RESID 92 (V): HA 3.908 3.908 3.834 0.074 RESID 92 (V): C 175.704 175.704 176.621 -0.917 RESID 92 (V): CA 64.000 64.000 65.701 -1.701 RESID 92 (V): CB 30.800 30.800 32.061 -1.261 RESID 92 (V): H 8.948 8.948 9.085 -0.137 RESID 93 (K): N 116.481 116.481 118.268 -1.787 RESID 93 (K): HA 3.947 3.947 4.335 -0.388 RESID 93 (K): C 177.088 177.088 175.875 1.213 RESID 93 (K): CA 57.699 57.699 56.760 0.939 RESID 93 (K): CB 32.258 32.258 33.447 -1.189 RESID 93 (K): H 8.086 8.086 7.752 0.334 RESID 94 (D): N 114.885 114.885 119.233 -4.348 RESID 94 (D): HA 4.942 4.942 5.079 -0.137 RESID 94 (D): C 173.021 173.021 174.743 -1.722 RESID 94 (D): CA 51.589 51.589 51.879 -0.290 RESID 94 (D): CB 41.445 41.445 41.986 -0.541 RESID 94 (D): H 7.399 7.399 7.824 -0.425 RESID 95 (P): HA 4.418 4.418 5.056 -0.638 RESID 95 (P): CA 63.647 63.647 63.318 0.329 RESID 95 (P): CB 32.760 32.760 33.270 -0.510 RESID 96 (S): N 118.790 118.790 117.769 1.021 RESID 96 (S): HA 4.219 4.219 4.168 0.051 RESID 96 (S): C 173.615 173.615 173.940 -0.325 RESID 96 (S): CA 64.525 64.525 64.034 0.491 RESID 96 (S): CB 61.994 61.994 61.014 0.980 RESID 96 (S): H 8.052 8.052 8.767 -0.715 RESID 97 (P): HA 4.347 4.347 4.411 -0.064 RESID 97 (P): CA 66.016 66.016 65.135 0.881 RESID 97 (P): CB 31.612 31.612 31.331 0.281 RESID 98 (L): N 117.938 117.938 119.178 -1.240 RESID 98 (L): HA 3.596 3.596 3.846 -0.250 RESID 98 (L): C 178.196 178.196 178.085 0.111 RESID 98 (L): CA 57.284 57.284 58.296 -1.012 RESID 98 (L): CB 41.409 41.409 40.712 0.697 RESID 98 (L): H 7.076 7.076 8.057 -0.981 RESID 99 (Y): N 117.957 117.957 118.634 -0.677 RESID 99 (Y): HA 4.150 4.150 3.975 0.175 RESID 99 (Y): C 178.767 178.767 178.145 0.622 RESID 99 (Y): CA 61.223 61.223 62.490 -1.267 RESID 99 (Y): CB 37.038 37.038 37.683 -0.645 RESID 99 (Y): H 7.547 7.547 7.545 0.002 RESID 100 (D): N 119.536 119.536 119.587 -0.051 RESID 100 (D): HA 4.326 4.326 4.368 -0.042 RESID 100 (D): C 177.737 177.737 178.087 -0.350 RESID 100 (D): CA 57.875 57.875 57.257 0.618 RESID 100 (D): CB 41.141 41.141 40.861 0.280 RESID 100 (D): H 8.292 8.292 8.235 0.057 RESID 101 (M): N 118.757 118.757 117.841 0.916 RESID 101 (M): HA 3.964 3.964 4.260 -0.296 RESID 101 (M): C 180.006 180.006 177.676 2.330 RESID 101 (M): CA 59.710 59.710 57.769 1.941 RESID 101 (M): CB 31.642 31.642 31.965 -0.323 RESID 101 (M): H 7.226 7.226 7.764 -0.538 RESID 102 (L): N 121.624 121.624 120.334 1.290 RESID 102 (L): HA 3.696 3.696 3.928 -0.232 RESID 102 (L): C 178.566 178.566 179.162 -0.596 RESID 102 (L): CA 58.927 58.927 57.339 1.588 RESID 102 (L): CB 41.485 41.485 41.011 0.474 RESID 102 (L): H 8.472 8.472 7.862 0.610 RESID 103 (R): N 117.111 117.111 118.286 -1.175 RESID 103 (R): HA 3.970 3.970 4.001 -0.031 RESID 103 (R): C 178.818 178.818 177.908 0.910 RESID 103 (R): CA 59.503 59.503 59.397 0.106 RESID 103 (R): CB 30.295 30.295 30.357 -0.062 RESID 103 (R): H 7.932 7.932 8.321 -0.389 RESID 104 (K): N 114.172 114.172 113.658 0.514 RESID 104 (K): HA 4.222 4.222 4.476 -0.254 RESID 104 (K): C 177.556 177.556 177.171 0.385 RESID 104 (K): CA 57.960 57.960 56.412 1.548 RESID 104 (K): CB 34.227 34.227 32.207 2.020 RESID 104 (K): H 7.157 7.157 7.665 -0.508 RESID 105 (N): N 114.145 114.145 116.873 -2.728 RESID 105 (N): HA 4.731 4.731 4.810 -0.079 RESID 105 (N): C 172.822 172.822 174.387 -1.565 RESID 105 (N): CA 54.843 54.843 54.667 0.176 RESID 105 (N): CB 42.645 42.645 40.848 1.797 RESID 105 (N): H 7.665 7.665 7.850 -0.185 RESID 106 (L): N 118.600 118.600 120.023 -1.423 RESID 106 (L): HA 4.671 4.671 4.748 -0.077 RESID 106 (L): C 175.658 175.658 175.066 0.592 RESID 106 (L): CA 54.158 54.158 54.448 -0.290 RESID 106 (L): CB 43.565 43.565 44.578 -1.013 RESID 106 (L): H 7.439 7.439 7.921 -0.482 RESID 107 (V): N 122.739 122.739 125.444 -2.705 RESID 107 (V): HA 4.208 4.208 4.335 -0.127 RESID 107 (V): C 176.054 176.054 175.834 0.220 RESID 107 (V): CA 62.216 62.216 61.253 0.963 RESID 107 (V): CB 33.580 33.580 34.128 -0.548 RESID 107 (V): H 8.182 8.182 8.221 -0.039 RESID 108 (T): N 120.854 120.854 119.655 1.199 RESID 108 (T): HA 4.336 4.336 4.452 -0.116 RESID 108 (T): C 174.216 174.216 175.456 -1.240 RESID 108 (T): CA 62.726 62.726 60.651 2.075 RESID 108 (T): CB 70.080 70.080 69.686 0.394 RESID 108 (T): H 8.524 8.524 8.059 0.465 RESID 109 (L): N 125.529 125.529 124.752 0.777 RESID 109 (L): HA 4.352 4.352 4.405 -0.053 RESID 109 (L): C 176.523 176.523 176.877 -0.354 RESID 109 (L): CA 55.047 55.047 55.528 -0.481 RESID 109 (L): CB 42.590 42.590 42.355 0.235 RESID 109 (L): H 8.313 8.313 8.547 -0.234 RESID 110 (A): N 125.099 125.099 122.512 2.587 RESID 110 (A): HA 4.366 4.366 4.296 0.070 RESID 110 (A): C 176.847 176.847 176.356 0.491 RESID 110 (A): CA 52.628 52.628 52.872 -0.244 RESID 110 (A): CB 19.706 19.706 19.589 0.117 RESID 110 (A): H 8.257 8.257 7.498 0.759 N HA C CA CB H RESID 25 (N): 3.788 0.273 0.796 0.199 1.776 -0.156 RESID 26 (Q): 1.331 0.018 0.987 1.544 1.234 0.367 RESID 27 (V): -6.077 0.598 -1.038 -1.405 2.490 1.013 RESID 28 (R): -2.642 0.324 -0.151 -1.204 4.009 0.552 RESID 29 (P): ----- 0.505 ----- -0.068 -0.649 ----- RESID 30 (K): 2.161 0.025 -1.290 1.532 0.315 0.348 RESID 31 (L): -3.438 -0.105 -1.775 0.253 0.689 -0.380 RESID 32 (P): ----- -0.096 ----- 0.461 0.279 ----- RESID 33 (L): -5.291 -0.015 -1.026 -2.168 0.447 -0.902 RESID 34 (L): 1.297 -0.446 -1.268 -0.025 0.953 -0.009 RESID 35 (K): -4.708 -0.262 1.011 0.730 0.339 -0.276 RESID 36 (I): -0.574 -0.322 -1.202 -1.083 -0.065 -0.787 RESID 37 (L): -2.764 -0.393 0.863 0.387 -1.631 -0.459 RESID 38 (H): 0.403 0.463 2.026 -1.203 1.094 0.295 RESID 39 (A): 1.998 0.036 0.322 0.572 -0.327 -0.373 RESID 40 (A): -1.136 0.074 -1.700 -0.330 0.836 0.081 RESID 41 (G): -3.673 ----- 0.648 0.214 ----- -0.035 RESID 42 (A): 2.163 0.204 -1.202 1.850 -0.152 -0.088 RESID 43 (Q): -4.373 -0.159 0.046 -0.416 3.399 -0.067 RESID 44 (G): 1.419 ----- 1.313 -0.585 ----- 0.705 RESID 45 (E): -4.833 0.141 -0.548 1.056 1.838 -0.066 RESID 46 (M): -2.029 0.732 0.513 0.134 1.613 -0.146 RESID 47 (F): -0.897 0.094 1.711 1.538 5.654 -0.320 RESID 48 (T): -1.244 0.466 0.516 0.842 0.484 0.840 RESID 49 (V): -0.214 -0.224 -0.011 0.884 0.141 0.041 RESID 50 (K): 1.767 -0.063 1.712 1.243 1.022 -0.488 RESID 51 (E): -0.438 0.006 0.024 1.536 1.612 0.248 RESID 52 (V): 0.486 -0.287 -0.480 1.831 0.125 -0.111 RESID 53 (M): -1.775 0.116 1.288 -0.790 0.699 0.081 RESID 54 (H): -2.125 -0.034 1.611 -0.294 0.865 0.741 RESID 55 (Y): -0.768 -0.360 -0.259 2.842 1.994 0.956 RESID 56 (L): 0.235 -0.075 -0.655 0.921 1.503 1.067 RESID 57 (G): -2.037 ----- -0.123 -0.044 ----- -0.531 RESID 58 (Q): -2.718 -0.199 -0.271 0.209 0.453 -0.425 RESID 59 (Y): -1.549 -0.412 -1.220 0.452 -0.057 0.400 RESID 60 (I): -2.913 -0.366 -0.431 -0.287 0.490 -1.180 RESID 61 (M): -4.246 0.143 2.103 -0.876 -0.471 -0.499 RESID 62 (V): 1.586 0.011 1.274 1.217 0.065 0.625 RESID 63 (K): -0.928 -0.079 -1.040 0.374 -0.861 -0.368 RESID 64 (Q): 1.290 0.121 0.480 0.569 1.248 -0.184 RESID 65 (L): -3.463 -0.005 0.448 0.904 0.751 0.599 RESID 66 (Y): -2.215 0.019 -0.908 1.064 -0.866 0.251 RESID 67 (D): 1.200 -0.341 -0.859 0.471 -0.188 -0.078 RESID 68 (Q): 0.224 -0.309 -0.144 0.360 0.297 -0.167 RESID 69 (Q): -2.499 0.113 0.282 0.053 0.300 0.415 RESID 70 (E): 4.506 0.106 0.082 -0.426 -0.057 0.083 RESID 71 (Q): -3.521 0.878 -1.671 1.337 -0.433 -0.468 RESID 72 (H): -0.177 -0.256 -0.841 0.943 1.705 -0.297 RESID 73 (M): -2.101 0.151 0.352 -0.762 -1.621 0.430 RESID 74 (V): -4.546 -0.396 0.235 0.446 0.083 -0.037 RESID 75 (Y): 0.418 -0.323 -0.293 0.548 0.645 -0.835 RESID 76 (C): -4.114 0.256 -0.941 -2.750 2.677 -0.583 RESID 77 (G): 2.727 ----- -0.351 0.906 ----- 0.481 RESID 78 (G): -0.088 ----- -1.458 0.838 ----- 0.299 RESID 79 (D): -0.898 -0.023 0.769 -0.478 4.286 -0.029 RESID 80 (L): 3.717 -0.144 0.986 0.979 0.109 -0.401 RESID 81 (L): -1.078 -0.042 0.527 0.916 1.422 2.334 RESID 82 (G): 0.059 ----- 1.142 1.079 ----- -0.045 RESID 83 (E): -0.898 -0.088 0.436 0.355 -0.063 -0.563 RESID 84 (L): -2.449 -0.011 0.049 0.088 0.449 -0.405 RESID 85 (L): -0.444 -0.212 -0.121 0.263 1.468 0.097 RESID 86 (G): 2.301 ----- 0.247 1.133 ----- -0.062 RESID 87 (R): -3.137 -0.009 -0.098 0.288 2.642 -0.178 RESID 88 (Q): -3.910 -0.231 0.436 -0.133 0.378 -0.168 RESID 89 (S): -0.411 0.264 0.081 0.689 0.647 -0.083 RESID 90 (F): -2.469 -0.225 -2.079 -0.045 -0.183 0.638 RESID 91 (S): -0.272 0.288 1.962 -0.071 -0.504 0.822 RESID 92 (V): -6.718 0.074 -0.917 -1.701 -1.261 -0.137 RESID 93 (K): -1.787 -0.388 1.213 0.939 -1.189 0.334 RESID 94 (D): -4.348 -0.137 -1.722 -0.290 -0.541 -0.425 RESID 95 (P): ----- -0.638 ----- 0.329 -0.510 ----- RESID 96 (S): 1.021 0.051 -0.325 0.491 0.980 -0.715 RESID 97 (P): ----- -0.064 ----- 0.881 0.281 ----- RESID 98 (L): -1.240 -0.250 0.111 -1.012 0.697 -0.981 RESID 99 (Y): -0.677 0.175 0.622 -1.267 -0.645 0.002 RESID 100 (D): -0.051 -0.042 -0.350 0.618 0.280 0.057 RESID 101 (M): 0.916 -0.296 2.330 1.941 -0.323 -0.538 RESID 102 (L): 1.290 -0.232 -0.596 1.588 0.474 0.610 RESID 103 (R): -1.175 -0.031 0.910 0.106 -0.062 -0.389 RESID 104 (K): 0.514 -0.254 0.385 1.548 2.020 -0.508 RESID 105 (N): -2.728 -0.079 -1.565 0.176 1.797 -0.185 RESID 106 (L): -1.423 -0.077 0.592 -0.290 -1.013 -0.482 RESID 107 (V): -2.705 -0.127 0.220 0.963 -0.548 -0.039 RESID 108 (T): 1.199 -0.116 -1.240 2.075 0.394 0.465 RESID 109 (L): 0.777 -0.053 -0.354 -0.481 0.235 -0.234 RESID 110 (A): 2.587 0.070 0.491 -0.244 0.117 0.759 DATA CS_STAT_INFO N RMS: 2.538 ppm Count: 83 Average Difference: 0.985 +/- 2.354 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 94 Average Difference: 0.020 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 83 Average Difference: -0.019 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 87 Average Difference: -0.315 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 80 Average Difference: -0.618 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 83 Average Difference: 0.007 +/- 0.553 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 120.088 0.580 RESID 24 (I): HA 4.147 4.147 3.446 0.701 RESID 24 (I): C 175.650 175.650 175.491 0.159 RESID 24 (I): CA 61.342 61.342 63.639 -2.297 RESID 24 (I): CB 39.067 39.067 37.347 1.720 RESID 24 (I): H 8.119 8.119 8.367 -0.248 RESID 25 (N): N 122.032 122.032 116.260 5.772 RESID 25 (N): HA 4.704 4.704 4.246 0.458 RESID 25 (N): C 174.775 174.775 174.005 0.770 RESID 25 (N): CA 53.730 53.730 53.842 -0.112 RESID 25 (N): CB 39.406 39.406 37.913 1.493 RESID 25 (N): H 8.446 8.446 8.314 0.132 RESID 26 (Q): N 118.655 118.655 116.432 2.223 RESID 26 (Q): HA 4.587 4.587 4.841 -0.254 RESID 26 (Q): C 175.291 175.291 174.746 0.545 RESID 26 (Q): CA 55.702 55.702 54.427 1.275 RESID 26 (Q): CB 32.258 32.258 32.203 0.055 RESID 26 (Q): H 8.215 8.215 7.959 0.256 RESID 27 (V): N 113.749 113.749 114.728 -0.979 RESID 27 (V): HA 4.867 4.867 4.440 0.427 RESID 27 (V): C 173.900 173.900 174.217 -0.317 RESID 27 (V): CA 59.116 59.116 59.744 -0.628 RESID 27 (V): CB 36.104 36.104 33.700 2.404 RESID 27 (V): H 9.417 9.417 8.306 1.111 RESID 28 (R): N 121.515 121.515 123.149 -1.634 RESID 28 (R): HA 5.457 5.457 5.266 0.191 RESID 28 (R): C 175.090 175.090 174.819 0.271 RESID 28 (R): CA 52.571 52.571 52.828 -0.257 RESID 28 (R): CB 33.674 33.674 32.173 1.501 RESID 28 (R): H 8.901 8.901 8.596 0.305 RESID 29 (P): HA 4.995 4.995 4.584 0.411 RESID 29 (P): CA 62.052 62.052 62.325 -0.273 RESID 29 (P): CB 32.261 32.261 32.836 -0.575 RESID 30 (K): N 121.291 121.291 119.833 1.458 RESID 30 (K): HA 4.201 4.201 4.145 0.056 RESID 30 (K): C 177.557 177.557 178.509 -0.952 RESID 30 (K): CA 57.722 57.722 56.170 1.552 RESID 30 (K): CB 33.995 33.995 33.656 0.339 RESID 30 (K): H 8.476 8.476 8.353 0.123 RESID 31 (L): N 121.578 121.578 123.307 -1.729 RESID 31 (L): HA 4.055 4.055 4.067 -0.012 RESID 31 (L): C 174.261 174.261 176.833 -2.572 RESID 31 (L): CA 60.196 60.196 60.180 0.016 RESID 31 (L): CB 39.850 39.850 39.291 0.559 RESID 31 (L): H 8.584 8.584 8.875 -0.291 RESID 32 (P): HA 4.133 4.133 4.175 -0.042 RESID 32 (P): CA 66.578 66.578 65.851 0.727 RESID 32 (P): CB 31.477 31.477 31.164 0.313 RESID 33 (L): N 113.190 113.190 119.385 -6.195 RESID 33 (L): HA 3.975 3.975 4.085 -0.110 RESID 33 (L): C 177.726 177.726 178.487 -0.761 RESID 33 (L): CA 56.140 56.140 57.298 -1.158 RESID 33 (L): CB 41.847 41.847 41.545 0.302 RESID 33 (L): H 6.605 6.605 7.415 -0.810 RESID 34 (L): N 121.683 121.683 120.500 1.183 RESID 34 (L): HA 3.382 3.382 3.816 -0.434 RESID 34 (L): C 177.321 177.321 178.152 -0.831 RESID 34 (L): CA 58.237 58.237 57.949 0.288 RESID 34 (L): CB 41.911 41.911 41.306 0.605 RESID 34 (L): H 8.399 8.399 8.522 -0.123 RESID 35 (K): N 114.524 114.524 119.522 -4.998 RESID 35 (K): HA 3.793 3.793 4.003 -0.210 RESID 35 (K): C 180.207 180.207 178.952 1.255 RESID 35 (K): CA 60.071 60.071 59.572 0.499 RESID 35 (K): CB 32.469 32.469 31.968 0.501 RESID 35 (K): H 7.940 7.940 8.235 -0.295 RESID 36 (I): N 119.857 119.857 120.107 -0.250 RESID 36 (I): HA 3.304 3.304 3.651 -0.347 RESID 36 (I): C 176.418 176.418 178.127 -1.709 RESID 36 (I): CA 64.480 64.480 65.120 -0.640 RESID 36 (I): CB 37.604 37.604 37.680 -0.076 RESID 36 (I): H 6.742 6.742 7.440 -0.698 RESID 37 (L): N 116.695 116.695 119.501 -2.806 RESID 37 (L): HA 3.522 3.522 3.885 -0.363 RESID 37 (L): C 180.263 180.263 179.387 0.876 RESID 37 (L): CA 58.280 58.280 57.690 0.590 RESID 37 (L): CB 39.138 39.138 40.594 -1.456 RESID 37 (L): H 7.595 7.595 7.584 0.011 RESID 38 (H): N 117.829 117.829 117.482 0.347 RESID 38 (H): HA 4.682 4.682 4.194 0.488 RESID 38 (H): C 180.133 180.133 178.170 1.963 RESID 38 (H): CA 57.291 57.291 58.407 -1.116 RESID 38 (H): CB 31.411 31.411 30.215 1.196 RESID 38 (H): H 8.955 8.955 8.516 0.439 RESID 39 (A): N 124.006 124.006 122.026 1.980 RESID 39 (A): HA 4.246 4.246 4.213 0.033 RESID 39 (A): C 178.835 178.835 178.559 0.276 RESID 39 (A): CA 55.085 55.085 54.544 0.541 RESID 39 (A): CB 18.111 18.111 18.429 -0.318 RESID 39 (A): H 7.945 7.945 8.395 -0.450 RESID 40 (A): N 118.201 118.201 119.312 -1.111 RESID 40 (A): HA 4.421 4.421 4.341 0.080 RESID 40 (A): C 176.261 176.261 177.473 -1.212 RESID 40 (A): CA 52.136 52.136 52.404 -0.268 RESID 40 (A): CB 21.112 21.112 20.267 0.845 RESID 40 (A): H 7.665 7.665 7.614 0.051 RESID 41 (G): N 103.920 103.920 106.934 -3.014 RESID 41 (G): C 174.412 174.412 173.502 0.910 RESID 41 (G): CA 44.967 44.967 44.703 0.264 RESID 41 (G): H 7.683 7.683 7.674 0.009 RESID 42 (A): N 123.582 123.582 121.974 1.608 RESID 42 (A): HA 3.635 3.635 3.481 0.154 RESID 42 (A): C 175.772 175.772 176.907 -1.135 RESID 42 (A): CA 52.680 52.680 50.669 2.011 RESID 42 (A): CB 19.356 19.356 19.516 -0.160 RESID 42 (A): H 7.578 7.578 7.708 -0.130 RESID 43 (Q): N 116.996 116.996 120.846 -3.850 RESID 43 (Q): HA 4.349 4.349 4.500 -0.151 RESID 43 (Q): C 175.528 175.528 175.367 0.161 RESID 43 (Q): CA 54.651 54.651 54.459 0.192 RESID 43 (Q): CB 32.414 32.414 28.978 3.436 RESID 43 (Q): H 8.481 8.481 8.599 -0.118 RESID 44 (G): N 108.128 108.128 106.598 1.530 RESID 44 (G): C 173.892 173.892 172.957 0.935 RESID 44 (G): CA 44.698 44.698 45.333 -0.635 RESID 44 (G): H 8.510 8.510 7.814 0.696 RESID 45 (E): N 114.113 114.113 119.654 -5.541 RESID 45 (E): HA 4.608 4.608 4.468 0.140 RESID 45 (E): C 174.007 174.007 174.674 -0.667 RESID 45 (E): CA 56.829 56.829 55.748 1.081 RESID 45 (E): CB 33.051 33.051 31.232 1.819 RESID 45 (E): H 8.245 8.245 8.292 -0.047 RESID 46 (M): N 115.322 115.322 117.911 -2.589 RESID 46 (M): HA 5.051 5.051 4.306 0.745 RESID 46 (M): C 174.637 174.637 174.315 0.322 RESID 46 (M): CA 54.264 54.264 54.202 0.062 RESID 46 (M): CB 35.854 35.854 34.121 1.732 RESID 46 (M): H 6.872 6.872 7.046 -0.174 RESID 47 (F): N 119.008 119.008 119.403 -0.395 RESID 47 (F): HA 5.094 5.094 5.270 -0.176 RESID 47 (F): C 175.742 175.742 175.489 0.253 RESID 47 (F): CA 57.338 57.338 55.746 1.591 RESID 47 (F): CB 46.912 46.912 41.169 5.743 RESID 47 (F): H 8.623 8.623 8.889 -0.266 RESID 48 (T): N 110.544 110.544 112.519 -1.975 RESID 48 (T): HA 4.990 4.990 4.728 0.263 RESID 48 (T): C 176.666 176.666 176.213 0.453 RESID 48 (T): CA 61.095 61.095 60.565 0.530 RESID 48 (T): CB 71.136 71.136 70.789 0.347 RESID 48 (T): H 9.108 9.108 8.867 0.241 RESID 49 (V): N 121.588 121.588 121.760 -0.172 RESID 49 (V): HA 3.381 3.381 3.537 -0.156 RESID 49 (V): C 177.726 177.726 177.432 0.294 RESID 49 (V): CA 68.241 68.241 67.208 1.033 RESID 49 (V): CB 31.555 31.555 31.380 0.175 RESID 49 (V): H 9.044 9.044 8.961 0.083 RESID 50 (K): N 118.341 118.341 116.706 1.635 RESID 50 (K): HA 3.959 3.959 4.025 -0.066 RESID 50 (K): C 180.060 180.060 178.094 1.966 RESID 50 (K): CA 60.356 60.356 58.793 1.563 RESID 50 (K): CB 32.839 32.839 31.563 1.276 RESID 50 (K): H 8.132 8.132 8.206 -0.074 RESID 51 (E): N 119.521 119.521 120.058 -0.537 RESID 51 (E): HA 4.046 4.046 3.946 0.100 RESID 51 (E): C 178.583 178.583 178.487 0.096 RESID 51 (E): CA 59.903 59.903 58.966 0.937 RESID 51 (E): CB 31.456 31.456 30.242 1.214 RESID 51 (E): H 7.877 7.877 7.651 0.226 RESID 52 (V): N 119.044 119.044 117.765 1.279 RESID 52 (V): HA 3.250 3.250 3.531 -0.281 RESID 52 (V): C 177.546 177.546 177.918 -0.372 RESID 52 (V): CA 67.901 67.901 66.074 1.827 RESID 52 (V): CB 31.377 31.377 31.620 -0.243 RESID 52 (V): H 8.245 8.245 8.391 -0.146 RESID 53 (M): N 114.669 114.669 116.870 -2.201 RESID 53 (M): HA 4.198 4.198 4.064 0.134 RESID 53 (M): C 178.699 178.699 177.225 1.474 RESID 53 (M): CA 57.748 57.748 58.450 -0.702 RESID 53 (M): CB 32.680 32.680 31.876 0.804 RESID 53 (M): H 8.188 8.188 8.237 -0.049 RESID 54 (H): N 118.909 118.909 121.074 -2.165 RESID 54 (H): HA 4.117 4.117 4.139 -0.022 RESID 54 (H): C 178.675 178.675 177.029 1.646 RESID 54 (H): CA 60.272 60.272 60.592 -0.320 RESID 54 (H): CB 30.597 30.597 29.822 0.775 RESID 54 (H): H 8.091 8.091 7.483 0.608 RESID 55 (Y): N 116.769 116.769 117.812 -1.043 RESID 55 (Y): HA 3.852 3.852 4.201 -0.349 RESID 55 (Y): C 177.794 177.794 178.006 -0.212 RESID 55 (Y): CA 63.717 63.717 60.828 2.889 RESID 55 (Y): CB 39.129 39.129 37.241 1.888 RESID 55 (Y): H 8.468 8.468 7.504 0.964 RESID 56 (L): N 120.819 120.819 120.843 -0.024 RESID 56 (L): HA 3.809 3.809 3.878 -0.069 RESID 56 (L): C 178.484 178.484 179.237 -0.753 RESID 56 (L): CA 58.622 58.622 58.661 -0.039 RESID 56 (L): CB 42.581 42.581 41.178 1.403 RESID 56 (L): H 8.455 8.455 7.797 0.658 RESID 57 (G): N 104.896 104.896 106.325 -1.429 RESID 57 (G): C 175.647 175.647 175.742 -0.095 RESID 57 (G): CA 47.239 47.239 47.264 -0.026 RESID 57 (G): H 7.691 7.691 8.286 -0.595 RESID 58 (Q): N 119.080 119.080 121.960 -2.880 RESID 58 (Q): HA 3.812 3.812 3.979 -0.167 RESID 58 (Q): C 177.429 177.429 177.725 -0.296 RESID 58 (Q): CA 58.678 58.678 58.475 0.203 RESID 58 (Q): CB 28.875 28.875 28.384 0.490 RESID 58 (Q): H 7.704 7.704 8.066 -0.362 RESID 59 (Y): N 120.995 120.995 122.513 -1.518 RESID 59 (Y): HA 3.804 3.804 4.222 -0.418 RESID 59 (Y): C 176.215 176.215 177.405 -1.190 RESID 59 (Y): CA 62.565 62.565 62.102 0.463 RESID 59 (Y): CB 38.619 38.619 38.657 -0.038 RESID 59 (Y): H 8.500 8.500 8.207 0.293 RESID 60 (I): N 116.532 116.532 119.364 -2.832 RESID 60 (I): HA 3.303 3.303 3.708 -0.405 RESID 60 (I): C 177.952 177.952 178.364 -0.412 RESID 60 (I): CA 65.547 65.547 65.945 -0.398 RESID 60 (I): CB 38.431 38.431 37.977 0.454 RESID 60 (I): H 7.585 7.585 8.668 -1.083 RESID 61 (M): N 115.556 115.556 119.640 -4.084 RESID 61 (M): HA 4.547 4.547 4.309 0.238 RESID 61 (M): C 180.579 180.579 178.161 2.418 RESID 61 (M): CA 57.563 57.563 58.428 -0.865 RESID 61 (M): CB 31.473 31.473 32.052 -0.579 RESID 61 (M): H 7.707 7.707 8.147 -0.440 RESID 62 (V): N 120.872 120.872 118.094 2.778 RESID 62 (V): HA 3.828 3.828 3.865 -0.037 RESID 62 (V): C 178.786 178.786 177.804 0.982 RESID 62 (V): CA 66.112 66.112 64.599 1.513 RESID 62 (V): CB 31.991 31.991 32.097 -0.106 RESID 62 (V): H 9.009 9.009 8.292 0.717 RESID 63 (K): N 116.652 116.652 117.747 -1.095 RESID 63 (K): HA 4.057 4.057 4.153 -0.096 RESID 63 (K): C 174.784 174.784 175.943 -1.159 RESID 63 (K): CA 56.083 56.083 55.820 0.263 RESID 63 (K): CB 31.461 31.461 32.317 -0.856 RESID 63 (K): H 7.812 7.812 8.175 -0.363 RESID 64 (Q): N 115.445 115.445 115.069 0.376 RESID 64 (Q): HA 3.606 3.606 3.976 -0.370 RESID 64 (Q): C 175.550 175.550 175.119 0.431 RESID 64 (Q): CA 56.979 56.979 56.386 0.593 RESID 64 (Q): CB 26.248 26.248 25.319 0.929 RESID 64 (Q): H 7.642 7.642 7.957 -0.315 RESID 65 (L): N 115.724 115.724 118.567 -2.843 RESID 65 (L): HA 4.457 4.457 4.486 -0.029 RESID 65 (L): C 175.979 175.979 175.609 0.370 RESID 65 (L): CA 54.654 54.654 54.387 0.267 RESID 65 (L): CB 41.950 41.950 41.719 0.230 RESID 65 (L): H 8.097 8.097 7.697 0.400 RESID 66 (Y): N 112.953 112.953 114.438 -1.485 RESID 66 (Y): HA 5.292 5.292 5.373 -0.082 RESID 66 (Y): C 173.941 173.941 174.210 -0.269 RESID 66 (Y): CA 54.629 54.629 54.112 0.517 RESID 66 (Y): CB 39.748 39.748 41.075 -1.327 RESID 66 (Y): H 6.856 6.856 6.952 -0.096 RESID 67 (D): N 122.196 122.196 120.845 1.351 RESID 67 (D): HA 4.438 4.438 4.855 -0.417 RESID 67 (D): C 176.779 176.779 177.641 -0.862 RESID 67 (D): CA 53.980 53.980 53.135 0.845 RESID 67 (D): CB 43.532 43.532 43.936 -0.404 RESID 67 (D): H 8.324 8.324 8.602 -0.278 RESID 68 (Q): N 123.042 123.042 122.332 0.710 RESID 68 (Q): HA 3.886 3.886 4.227 -0.341 RESID 68 (Q): C 177.122 177.122 177.255 -0.133 RESID 68 (Q): CA 59.031 59.031 58.735 0.296 RESID 68 (Q): CB 29.087 29.087 28.897 0.190 RESID 68 (Q): H 8.563 8.563 8.723 -0.160 RESID 69 (Q): N 115.263 115.263 117.959 -2.696 RESID 69 (Q): HA 4.357 4.357 4.214 0.143 RESID 69 (Q): C 176.272 176.272 175.898 0.374 RESID 69 (Q): CA 57.129 57.129 57.259 -0.130 RESID 69 (Q): CB 30.124 30.124 29.602 0.522 RESID 69 (Q): H 8.356 8.356 7.851 0.505 RESID 70 (E): N 122.549 122.549 117.647 4.902 RESID 70 (E): HA 4.519 4.519 4.534 -0.015 RESID 70 (E): C 175.953 175.953 176.251 -0.298 RESID 70 (E): CA 54.957 54.957 55.920 -0.963 RESID 70 (E): CB 29.560 29.560 29.761 -0.201 RESID 70 (E): H 8.227 8.227 8.246 -0.019 RESID 71 (Q): N 118.815 118.815 125.394 -6.579 RESID 71 (Q): HA 4.552 4.552 4.328 0.224 RESID 71 (Q): C 174.842 174.842 176.402 -1.560 RESID 71 (Q): CA 59.697 59.697 58.211 1.486 RESID 71 (Q): CB 27.930 27.930 28.222 -0.292 RESID 71 (Q): H 8.253 8.253 8.911 -0.658 RESID 72 (H): N 111.141 111.141 115.014 -3.873 RESID 72 (H): HA 4.173 4.173 4.263 -0.090 RESID 72 (H): C 173.749 173.749 175.717 -1.968 RESID 72 (H): CA 56.259 56.259 57.127 -0.868 RESID 72 (H): CB 31.072 31.072 29.233 1.839 RESID 72 (H): H 7.412 7.412 8.366 -0.954 RESID 73 (M): N 119.350 119.350 120.861 -1.511 RESID 73 (M): HA 4.584 4.584 4.386 0.198 RESID 73 (M): C 174.311 174.311 174.342 -0.031 RESID 73 (M): CA 53.186 53.186 54.508 -1.322 RESID 73 (M): CB 31.731 31.731 32.820 -1.089 RESID 73 (M): H 7.766 7.766 7.765 0.001 RESID 74 (V): N 122.542 122.542 126.967 -4.425 RESID 74 (V): HA 3.948 3.948 4.470 -0.522 RESID 74 (V): C 174.756 174.756 174.340 0.416 RESID 74 (V): CA 61.622 61.622 60.893 0.729 RESID 74 (V): CB 32.814 32.814 33.109 -0.296 RESID 74 (V): H 8.456 8.456 8.402 0.054 RESID 75 (Y): N 125.680 125.680 125.062 0.618 RESID 75 (Y): HA 4.759 4.759 5.212 -0.453 RESID 75 (Y): C 174.923 174.923 175.362 -0.439 RESID 75 (Y): CA 57.812 57.812 56.975 0.837 RESID 75 (Y): CB 38.849 38.849 38.582 0.267 RESID 75 (Y): H 8.213 8.213 9.090 -0.877 RESID 76 (C): N 116.702 116.702 120.630 -3.928 RESID 76 (C): HA 4.739 4.739 4.605 0.134 RESID 76 (C): C 174.231 174.231 175.484 -1.253 RESID 76 (C): CA 56.103 56.103 58.780 -2.677 RESID 76 (C): CB 29.697 29.697 27.394 2.303 RESID 76 (C): H 8.307 8.307 8.672 -0.365 RESID 77 (G): N 111.569 111.569 109.178 2.391 RESID 77 (G): C 174.662 174.662 175.105 -0.443 RESID 77 (G): CA 47.149 47.149 46.967 0.182 RESID 77 (G): H 8.484 8.484 7.870 0.614 RESID 78 (G): N 113.022 113.022 112.952 0.070 RESID 78 (G): C 172.811 172.811 174.168 -1.357 RESID 78 (G): CA 45.760 45.760 44.850 0.910 RESID 78 (G): H 8.889 8.889 8.472 0.417 RESID 79 (D): N 119.431 119.431 120.492 -1.061 RESID 79 (D): HA 4.888 4.888 5.199 -0.311 RESID 79 (D): C 176.302 176.302 176.196 0.106 RESID 79 (D): CA 53.093 53.093 53.114 -0.021 RESID 79 (D): CB 47.264 47.264 42.698 4.566 RESID 79 (D): H 7.789 7.789 7.888 -0.099 RESID 80 (L): N 128.421 128.421 123.722 4.699 RESID 80 (L): HA 4.064 4.064 4.215 -0.151 RESID 80 (L): C 179.059 179.059 178.249 0.810 RESID 80 (L): CA 58.803 58.803 58.019 0.784 RESID 80 (L): CB 42.403 42.403 42.008 0.395 RESID 80 (L): H 8.549 8.549 8.964 -0.415 RESID 81 (L): N 118.633 118.633 119.278 -0.645 RESID 81 (L): HA 3.867 3.867 3.979 -0.112 RESID 81 (L): C 178.542 178.542 178.115 0.427 RESID 81 (L): CA 58.771 58.771 57.827 0.944 RESID 81 (L): CB 42.649 42.649 41.213 1.436 RESID 81 (L): H 9.973 9.973 7.657 2.316 RESID 82 (G): N 105.564 105.564 105.890 -0.326 RESID 82 (G): C 176.907 176.907 175.679 1.228 RESID 82 (G): CA 48.063 48.063 46.971 1.092 RESID 82 (G): H 7.559 7.559 7.783 -0.224 RESID 83 (E): N 121.706 121.706 122.685 -0.979 RESID 83 (E): HA 3.982 3.982 4.083 -0.101 RESID 83 (E): C 179.215 179.215 178.769 0.446 RESID 83 (E): CA 59.161 59.161 58.860 0.301 RESID 83 (E): CB 29.493 29.493 29.578 -0.085 RESID 83 (E): H 7.536 7.536 8.114 -0.578 RESID 84 (L): N 118.455 118.455 120.716 -2.261 RESID 84 (L): HA 4.024 4.024 4.055 -0.031 RESID 84 (L): C 178.842 178.842 178.270 0.572 RESID 84 (L): CA 57.475 57.475 57.289 0.186 RESID 84 (L): CB 42.487 42.487 42.035 0.452 RESID 84 (L): H 7.701 7.701 8.102 -0.401 RESID 85 (L): N 115.271 115.271 115.376 -0.105 RESID 85 (L): HA 3.776 3.776 3.977 -0.201 RESID 85 (L): C 177.773 177.773 177.936 -0.163 RESID 85 (L): CA 56.375 56.375 56.217 0.158 RESID 85 (L): CB 43.893 43.893 42.572 1.321 RESID 85 (L): H 8.117 8.117 7.934 0.183 RESID 86 (G): N 107.216 107.216 104.905 2.311 RESID 86 (G): C 174.090 174.090 173.814 0.276 RESID 86 (G): CA 46.315 46.315 45.234 1.081 RESID 86 (G): H 7.983 7.983 8.068 -0.085 RESID 87 (R): N 113.296 113.296 116.742 -3.446 RESID 87 (R): HA 4.654 4.654 4.692 -0.038 RESID 87 (R): C 174.720 174.720 175.005 -0.285 RESID 87 (R): CA 54.279 54.279 54.007 0.272 RESID 87 (R): CB 34.395 34.395 31.763 2.632 RESID 87 (R): H 7.411 7.411 7.559 -0.148 RESID 88 (Q): N 115.575 115.575 120.731 -5.156 RESID 88 (Q): HA 4.053 4.053 4.259 -0.206 RESID 88 (Q): C 175.946 175.946 175.098 0.848 RESID 88 (Q): CA 57.412 57.412 57.449 -0.037 RESID 88 (Q): CB 29.790 29.790 29.198 0.592 RESID 88 (Q): H 8.653 8.653 8.823 -0.170 RESID 89 (S): N 110.451 110.451 112.103 -1.652 RESID 89 (S): HA 5.428 5.428 5.377 0.051 RESID 89 (S): C 173.062 173.062 172.972 0.090 RESID 89 (S): CA 57.011 57.011 56.545 0.466 RESID 89 (S): CB 66.560 66.560 66.166 0.394 RESID 89 (S): H 7.625 7.625 7.661 -0.036 RESID 90 (F): N 115.159 115.159 116.708 -1.549 RESID 90 (F): HA 4.685 4.685 4.975 -0.290 RESID 90 (F): C 170.337 170.337 172.767 -2.430 RESID 90 (F): CA 57.198 57.198 57.370 -0.172 RESID 90 (F): CB 40.412 40.412 40.654 -0.242 RESID 90 (F): H 8.549 8.549 7.790 0.759 RESID 91 (S): N 113.637 113.637 113.188 0.449 RESID 91 (S): HA 5.350 5.350 5.184 0.167 RESID 91 (S): C 178.100 178.100 174.914 3.186 RESID 91 (S): CA 54.748 54.748 56.114 -1.366 RESID 91 (S): CB 65.325 65.325 67.232 -1.907 RESID 91 (S): H 9.010 9.010 8.140 0.870 RESID 92 (V): N 120.560 120.560 119.808 0.752 RESID 92 (V): HA 3.908 3.908 3.838 0.070 RESID 92 (V): C 175.704 175.704 177.423 -1.719 RESID 92 (V): CA 64.000 64.000 66.088 -2.088 RESID 92 (V): CB 30.800 30.800 31.834 -1.034 RESID 92 (V): H 8.948 8.948 8.662 0.286 RESID 93 (K): N 116.481 116.481 118.333 -1.852 RESID 93 (K): HA 3.947 3.947 4.211 -0.264 RESID 93 (K): C 177.088 177.088 176.161 0.927 RESID 93 (K): CA 57.699 57.699 57.984 -0.285 RESID 93 (K): CB 32.258 32.258 32.643 -0.385 RESID 93 (K): H 8.086 8.086 8.027 0.059 RESID 94 (D): N 114.885 114.885 118.769 -3.884 RESID 94 (D): HA 4.942 4.942 5.116 -0.174 RESID 94 (D): C 173.021 173.021 175.398 -2.377 RESID 94 (D): CA 51.589 51.589 50.871 0.718 RESID 94 (D): CB 41.445 41.445 41.454 -0.009 RESID 94 (D): H 7.399 7.399 7.762 -0.363 RESID 95 (P): HA 4.418 4.418 4.649 -0.231 RESID 95 (P): CA 63.647 63.647 63.822 -0.175 RESID 95 (P): CB 32.760 32.760 32.837 -0.077 RESID 96 (S): N 118.790 118.790 116.579 2.211 RESID 96 (S): HA 4.219 4.219 4.167 0.052 RESID 96 (S): C 173.615 173.615 173.978 -0.363 RESID 96 (S): CA 64.525 64.525 63.607 0.918 RESID 96 (S): CB 61.994 61.994 61.111 0.883 RESID 96 (S): H 8.052 8.052 8.600 -0.548 RESID 97 (P): HA 4.347 4.347 4.373 -0.026 RESID 97 (P): CA 66.016 66.016 65.022 0.994 RESID 97 (P): CB 31.612 31.612 31.353 0.259 RESID 98 (L): N 117.938 117.938 120.258 -2.320 RESID 98 (L): HA 3.596 3.596 3.754 -0.158 RESID 98 (L): C 178.196 178.196 178.653 -0.457 RESID 98 (L): CA 57.284 57.284 58.182 -0.898 RESID 98 (L): CB 41.409 41.409 41.140 0.269 RESID 98 (L): H 7.076 7.076 7.936 -0.860 RESID 99 (Y): N 117.957 117.957 117.600 0.357 RESID 99 (Y): HA 4.150 4.150 4.054 0.096 RESID 99 (Y): C 178.767 178.767 178.255 0.512 RESID 99 (Y): CA 61.223 61.223 61.704 -0.481 RESID 99 (Y): CB 37.038 37.038 37.632 -0.594 RESID 99 (Y): H 7.547 7.547 7.698 -0.151 RESID 100 (D): N 119.536 119.536 119.866 -0.330 RESID 100 (D): HA 4.326 4.326 4.381 -0.055 RESID 100 (D): C 177.737 177.737 178.062 -0.325 RESID 100 (D): CA 57.875 57.875 57.231 0.644 RESID 100 (D): CB 41.141 41.141 40.906 0.235 RESID 100 (D): H 8.292 8.292 8.025 0.267 RESID 101 (M): N 118.757 118.757 117.379 1.378 RESID 101 (M): HA 3.964 3.964 4.357 -0.393 RESID 101 (M): C 180.006 180.006 177.469 2.537 RESID 101 (M): CA 59.710 59.710 57.479 2.231 RESID 101 (M): CB 31.642 31.642 32.162 -0.520 RESID 101 (M): H 7.226 7.226 7.608 -0.382 RESID 102 (L): N 121.624 121.624 120.747 0.877 RESID 102 (L): HA 3.696 3.696 3.957 -0.261 RESID 102 (L): C 178.566 178.566 179.016 -0.450 RESID 102 (L): CA 58.927 58.927 57.300 1.627 RESID 102 (L): CB 41.485 41.485 41.264 0.221 RESID 102 (L): H 8.472 8.472 8.130 0.342 RESID 103 (R): N 117.111 117.111 117.725 -0.614 RESID 103 (R): HA 3.970 3.970 4.080 -0.110 RESID 103 (R): C 178.818 178.818 177.366 1.452 RESID 103 (R): CA 59.503 59.503 58.858 0.645 RESID 103 (R): CB 30.295 30.295 30.096 0.199 RESID 103 (R): H 7.932 7.932 8.398 -0.466 RESID 104 (K): N 114.172 114.172 114.394 -0.222 RESID 104 (K): HA 4.222 4.222 4.431 -0.209 RESID 104 (K): C 177.556 177.556 177.084 0.472 RESID 104 (K): CA 57.960 57.960 56.424 1.536 RESID 104 (K): CB 34.227 34.227 32.046 2.181 RESID 104 (K): H 7.157 7.157 7.943 -0.786 RESID 105 (N): N 114.145 114.145 116.940 -2.795 RESID 105 (N): HA 4.731 4.731 4.833 -0.102 RESID 105 (N): C 172.822 172.822 173.757 -0.935 RESID 105 (N): CA 54.843 54.843 54.454 0.389 RESID 105 (N): CB 42.645 42.645 41.678 0.967 RESID 105 (N): H 7.665 7.665 7.827 -0.162 RESID 106 (L): N 118.600 118.600 119.678 -1.078 RESID 106 (L): HA 4.671 4.671 4.729 -0.058 RESID 106 (L): C 175.658 175.658 174.742 0.916 RESID 106 (L): CA 54.158 54.158 54.263 -0.105 RESID 106 (L): CB 43.565 43.565 44.760 -1.195 RESID 106 (L): H 7.439 7.439 8.216 -0.777 RESID 107 (V): N 122.739 122.739 127.468 -4.729 RESID 107 (V): HA 4.208 4.208 4.280 -0.072 RESID 107 (V): C 176.054 176.054 175.872 0.182 RESID 107 (V): CA 62.216 62.216 61.548 0.668 RESID 107 (V): CB 33.580 33.580 31.232 2.348 RESID 107 (V): H 8.182 8.182 8.360 -0.178 RESID 108 (T): N 120.854 120.854 119.075 1.779 RESID 108 (T): HA 4.336 4.336 4.569 -0.233 RESID 108 (T): C 174.216 174.216 175.623 -1.407 RESID 108 (T): CA 62.726 62.726 60.465 2.261 RESID 108 (T): CB 70.080 70.080 70.492 -0.412 RESID 108 (T): H 8.524 8.524 8.148 0.376 RESID 109 (L): N 125.529 125.529 123.819 1.710 RESID 109 (L): HA 4.352 4.352 4.203 0.149 RESID 109 (L): C 176.523 176.523 176.887 -0.364 RESID 109 (L): CA 55.047 55.047 56.061 -1.014 RESID 109 (L): CB 42.590 42.590 42.217 0.373 RESID 109 (L): H 8.313 8.313 8.772 -0.459 RESID 110 (A): N 125.099 125.099 119.073 6.026 RESID 110 (A): HA 4.366 4.366 4.076 0.290 RESID 110 (A): C 176.847 176.847 176.852 -0.005 RESID 110 (A): CA 52.628 52.628 52.756 -0.128 RESID 110 (A): CB 19.706 19.706 18.001 1.705 RESID 110 (A): H 8.257 8.257 7.901 0.356 N HA C CA CB H RESID 25 (N): 5.772 0.458 0.770 -0.112 1.493 0.132 RESID 26 (Q): 2.223 -0.254 0.545 1.275 0.055 0.256 RESID 27 (V): -0.979 0.427 -0.317 -0.628 2.404 1.111 RESID 28 (R): -1.634 0.191 0.271 -0.257 1.501 0.305 RESID 29 (P): ----- 0.411 ----- -0.273 -0.575 ----- RESID 30 (K): 1.458 0.056 -0.952 1.552 0.339 0.123 RESID 31 (L): -1.729 -0.012 -2.572 0.016 0.559 -0.291 RESID 32 (P): ----- -0.042 ----- 0.727 0.313 ----- RESID 33 (L): -6.195 -0.110 -0.761 -1.158 0.302 -0.810 RESID 34 (L): 1.183 -0.434 -0.831 0.288 0.605 -0.123 RESID 35 (K): -4.998 -0.210 1.255 0.499 0.501 -0.295 RESID 36 (I): -0.250 -0.347 -1.709 -0.640 -0.076 -0.698 RESID 37 (L): -2.806 -0.363 0.876 0.590 -1.456 0.011 RESID 38 (H): 0.347 0.488 1.963 -1.116 1.196 0.439 RESID 39 (A): 1.980 0.033 0.276 0.541 -0.318 -0.450 RESID 40 (A): -1.111 0.080 -1.212 -0.268 0.845 0.051 RESID 41 (G): -3.014 ----- 0.910 0.264 ----- 0.009 RESID 42 (A): 1.608 0.154 -1.135 2.011 -0.160 -0.130 RESID 43 (Q): -3.850 -0.151 0.161 0.192 3.436 -0.118 RESID 44 (G): 1.530 ----- 0.935 -0.635 ----- 0.696 RESID 45 (E): -5.541 0.140 -0.667 1.081 1.819 -0.047 RESID 46 (M): -2.589 0.745 0.322 0.062 1.732 -0.174 RESID 47 (F): -0.395 -0.176 0.253 1.591 5.743 -0.266 RESID 48 (T): -1.975 0.263 0.453 0.530 0.347 0.241 RESID 49 (V): -0.172 -0.156 0.294 1.033 0.175 0.083 RESID 50 (K): 1.635 -0.066 1.966 1.563 1.276 -0.074 RESID 51 (E): -0.537 0.100 0.096 0.937 1.214 0.226 RESID 52 (V): 1.279 -0.281 -0.372 1.827 -0.243 -0.146 RESID 53 (M): -2.201 0.134 1.474 -0.702 0.804 -0.049 RESID 54 (H): -2.165 -0.022 1.646 -0.320 0.775 0.608 RESID 55 (Y): -1.043 -0.349 -0.212 2.889 1.888 0.964 RESID 56 (L): -0.024 -0.069 -0.753 -0.039 1.403 0.658 RESID 57 (G): -1.429 ----- -0.095 -0.026 ----- -0.595 RESID 58 (Q): -2.880 -0.167 -0.296 0.203 0.490 -0.362 RESID 59 (Y): -1.518 -0.418 -1.190 0.463 -0.038 0.293 RESID 60 (I): -2.832 -0.405 -0.412 -0.398 0.454 -1.083 RESID 61 (M): -4.084 0.238 2.418 -0.865 -0.579 -0.440 RESID 62 (V): 2.778 -0.037 0.982 1.513 -0.106 0.717 RESID 63 (K): -1.095 -0.096 -1.159 0.263 -0.856 -0.363 RESID 64 (Q): 0.376 -0.370 0.431 0.593 0.929 -0.315 RESID 65 (L): -2.843 -0.029 0.370 0.267 0.230 0.400 RESID 66 (Y): -1.485 -0.082 -0.269 0.517 -1.327 -0.096 RESID 67 (D): 1.351 -0.417 -0.862 0.845 -0.404 -0.278 RESID 68 (Q): 0.710 -0.341 -0.133 0.296 0.190 -0.160 RESID 69 (Q): -2.696 0.143 0.374 -0.130 0.522 0.505 RESID 70 (E): 4.902 -0.015 -0.298 -0.963 -0.201 -0.019 RESID 71 (Q): -6.579 0.224 -1.560 1.486 -0.292 -0.658 RESID 72 (H): -3.873 -0.090 -1.968 -0.868 1.839 -0.954 RESID 73 (M): -1.511 0.198 -0.031 -1.322 -1.089 0.001 RESID 74 (V): -4.425 -0.522 0.416 0.729 -0.296 0.054 RESID 75 (Y): 0.618 -0.453 -0.439 0.837 0.267 -0.877 RESID 76 (C): -3.928 0.134 -1.253 -2.677 2.303 -0.365 RESID 77 (G): 2.391 ----- -0.443 0.182 ----- 0.614 RESID 78 (G): 0.070 ----- -1.357 0.910 ----- 0.417 RESID 79 (D): -1.061 -0.311 0.106 -0.021 4.566 -0.099 RESID 80 (L): 4.699 -0.151 0.810 0.784 0.395 -0.415 RESID 81 (L): -0.645 -0.112 0.427 0.944 1.436 2.316 RESID 82 (G): -0.326 ----- 1.228 1.092 ----- -0.224 RESID 83 (E): -0.979 -0.101 0.446 0.301 -0.085 -0.578 RESID 84 (L): -2.261 -0.031 0.572 0.186 0.452 -0.401 RESID 85 (L): -0.105 -0.201 -0.163 0.158 1.321 0.183 RESID 86 (G): 2.311 ----- 0.276 1.081 ----- -0.085 RESID 87 (R): -3.446 -0.038 -0.285 0.272 2.632 -0.148 RESID 88 (Q): -5.156 -0.206 0.848 -0.037 0.592 -0.170 RESID 89 (S): -1.652 0.051 0.090 0.466 0.394 -0.036 RESID 90 (F): -1.549 -0.290 -2.430 -0.172 -0.242 0.759 RESID 91 (S): 0.449 0.167 3.186 -1.366 -1.907 0.870 RESID 92 (V): 0.752 0.070 -1.719 -2.088 -1.034 0.286 RESID 93 (K): -1.852 -0.264 0.927 -0.285 -0.385 0.059 RESID 94 (D): -3.884 -0.174 -2.377 0.718 -0.009 -0.363 RESID 95 (P): ----- -0.231 ----- -0.175 -0.077 ----- RESID 96 (S): 2.211 0.052 -0.363 0.918 0.883 -0.548 RESID 97 (P): ----- -0.026 ----- 0.994 0.259 ----- RESID 98 (L): -2.320 -0.158 -0.457 -0.898 0.269 -0.860 RESID 99 (Y): 0.357 0.096 0.512 -0.481 -0.594 -0.151 RESID 100 (D): -0.330 -0.055 -0.325 0.644 0.235 0.267 RESID 101 (M): 1.378 -0.393 2.537 2.231 -0.520 -0.382 RESID 102 (L): 0.877 -0.261 -0.450 1.627 0.221 0.342 RESID 103 (R): -0.614 -0.110 1.452 0.645 0.199 -0.466 RESID 104 (K): -0.222 -0.209 0.472 1.536 2.181 -0.786 RESID 105 (N): -2.795 -0.102 -0.935 0.389 0.967 -0.162 RESID 106 (L): -1.078 -0.058 0.916 -0.105 -1.195 -0.777 RESID 107 (V): -4.729 -0.072 0.182 0.668 2.348 -0.178 RESID 108 (T): 1.779 -0.233 -1.407 2.261 -0.412 0.376 RESID 109 (L): 1.710 0.149 -0.364 -1.014 0.373 -0.459 RESID 110 (A): 6.026 0.290 -0.005 -0.128 1.705 0.356 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 83 Average Difference: 0.772 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 94 Average Difference: 0.036 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 83 Average Difference: -0.001 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 87 Average Difference: -0.276 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.370 ppm Count: 80 Average Difference: -0.583 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 83 Average Difference: 0.037 +/- 0.526 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 121.431 -0.763 RESID 24 (I): HA 4.147 4.147 4.023 0.124 RESID 24 (I): C 175.650 175.650 176.194 -0.544 RESID 24 (I): CA 61.342 61.342 61.785 -0.443 RESID 24 (I): CB 39.067 39.067 38.197 0.871 RESID 24 (I): H 8.119 8.119 8.742 -0.623 RESID 25 (N): N 122.032 122.032 115.760 6.272 RESID 25 (N): HA 4.704 4.704 4.401 0.303 RESID 25 (N): C 174.775 174.775 173.809 0.966 RESID 25 (N): CA 53.730 53.730 53.840 -0.110 RESID 25 (N): CB 39.406 39.406 37.529 1.877 RESID 25 (N): H 8.446 8.446 8.627 -0.181 RESID 26 (Q): N 118.655 118.655 117.223 1.432 RESID 26 (Q): HA 4.587 4.587 4.572 0.015 RESID 26 (Q): C 175.291 175.291 174.646 0.645 RESID 26 (Q): CA 55.702 55.702 54.438 1.264 RESID 26 (Q): CB 32.258 32.258 30.972 1.286 RESID 26 (Q): H 8.215 8.215 7.858 0.357 RESID 27 (V): N 113.749 113.749 115.676 -1.927 RESID 27 (V): HA 4.867 4.867 4.429 0.438 RESID 27 (V): C 173.900 173.900 174.795 -0.895 RESID 27 (V): CA 59.116 59.116 59.775 -0.659 RESID 27 (V): CB 36.104 36.104 33.983 2.121 RESID 27 (V): H 9.417 9.417 8.279 1.138 RESID 28 (R): N 121.515 121.515 124.557 -3.042 RESID 28 (R): HA 5.457 5.457 5.136 0.321 RESID 28 (R): C 175.090 175.090 175.402 -0.312 RESID 28 (R): CA 52.571 52.571 53.255 -0.684 RESID 28 (R): CB 33.674 33.674 31.286 2.388 RESID 28 (R): H 8.901 8.901 8.500 0.401 RESID 29 (P): HA 4.995 4.995 4.556 0.439 RESID 29 (P): CA 62.052 62.052 62.286 -0.234 RESID 29 (P): CB 32.261 32.261 32.815 -0.554 RESID 30 (K): N 121.291 121.291 119.413 1.878 RESID 30 (K): HA 4.201 4.201 4.130 0.071 RESID 30 (K): C 177.557 177.557 178.368 -0.811 RESID 30 (K): CA 57.722 57.722 56.458 1.264 RESID 30 (K): CB 33.995 33.995 33.609 0.386 RESID 30 (K): H 8.476 8.476 8.321 0.155 RESID 31 (L): N 121.578 121.578 125.196 -3.618 RESID 31 (L): HA 4.055 4.055 4.170 -0.115 RESID 31 (L): C 174.261 174.261 175.557 -1.296 RESID 31 (L): CA 60.196 60.196 59.422 0.774 RESID 31 (L): CB 39.850 39.850 39.855 -0.005 RESID 31 (L): H 8.584 8.584 8.972 -0.388 RESID 32 (P): HA 4.133 4.133 4.200 -0.067 RESID 32 (P): CA 66.578 66.578 66.020 0.558 RESID 32 (P): CB 31.477 31.477 31.076 0.401 RESID 33 (L): N 113.190 113.190 118.158 -4.968 RESID 33 (L): HA 3.975 3.975 4.015 -0.040 RESID 33 (L): C 177.726 177.726 178.636 -0.910 RESID 33 (L): CA 56.140 56.140 57.986 -1.846 RESID 33 (L): CB 41.847 41.847 41.352 0.495 RESID 33 (L): H 6.605 6.605 7.598 -0.993 RESID 34 (L): N 121.683 121.683 120.304 1.379 RESID 34 (L): HA 3.382 3.382 3.814 -0.432 RESID 34 (L): C 177.321 177.321 178.253 -0.932 RESID 34 (L): CA 58.237 58.237 58.001 0.236 RESID 34 (L): CB 41.911 41.911 41.395 0.516 RESID 34 (L): H 8.399 8.399 8.473 -0.074 RESID 35 (K): N 114.524 114.524 119.185 -4.661 RESID 35 (K): HA 3.793 3.793 4.023 -0.230 RESID 35 (K): C 180.207 180.207 178.814 1.393 RESID 35 (K): CA 60.071 60.071 59.439 0.632 RESID 35 (K): CB 32.469 32.469 31.910 0.559 RESID 35 (K): H 7.940 7.940 8.172 -0.232 RESID 36 (I): N 119.857 119.857 119.987 -0.130 RESID 36 (I): HA 3.304 3.304 3.501 -0.197 RESID 36 (I): C 176.418 176.418 177.793 -1.375 RESID 36 (I): CA 64.480 64.480 65.005 -0.525 RESID 36 (I): CB 37.604 37.604 37.589 0.015 RESID 36 (I): H 6.742 6.742 7.321 -0.579 RESID 37 (L): N 116.695 116.695 119.035 -2.340 RESID 37 (L): HA 3.522 3.522 3.878 -0.356 RESID 37 (L): C 180.263 180.263 179.341 0.922 RESID 37 (L): CA 58.280 58.280 57.858 0.422 RESID 37 (L): CB 39.138 39.138 40.920 -1.782 RESID 37 (L): H 7.595 7.595 7.656 -0.061 RESID 38 (H): N 117.829 117.829 117.508 0.321 RESID 38 (H): HA 4.682 4.682 4.178 0.504 RESID 38 (H): C 180.133 180.133 178.080 2.053 RESID 38 (H): CA 57.291 57.291 58.493 -1.202 RESID 38 (H): CB 31.411 31.411 30.210 1.200 RESID 38 (H): H 8.955 8.955 8.561 0.394 RESID 39 (A): N 124.006 124.006 121.373 2.633 RESID 39 (A): HA 4.246 4.246 4.241 0.005 RESID 39 (A): C 178.835 178.835 178.187 0.648 RESID 39 (A): CA 55.085 55.085 54.345 0.740 RESID 39 (A): CB 18.111 18.111 18.515 -0.404 RESID 39 (A): H 7.945 7.945 8.308 -0.363 RESID 40 (A): N 118.201 118.201 119.385 -1.184 RESID 40 (A): HA 4.421 4.421 4.387 0.034 RESID 40 (A): C 176.261 176.261 178.060 -1.799 RESID 40 (A): CA 52.136 52.136 52.348 -0.212 RESID 40 (A): CB 21.112 21.112 20.112 1.000 RESID 40 (A): H 7.665 7.665 7.327 0.338 RESID 41 (G): N 103.920 103.920 107.693 -3.773 RESID 41 (G): C 174.412 174.412 173.881 0.531 RESID 41 (G): CA 44.967 44.967 44.763 0.204 RESID 41 (G): H 7.683 7.683 7.737 -0.054 RESID 42 (A): N 123.582 123.582 121.111 2.471 RESID 42 (A): HA 3.635 3.635 3.367 0.268 RESID 42 (A): C 175.772 175.772 177.062 -1.290 RESID 42 (A): CA 52.680 52.680 51.072 1.607 RESID 42 (A): CB 19.356 19.356 19.407 -0.051 RESID 42 (A): H 7.578 7.578 7.737 -0.159 RESID 43 (Q): N 116.996 116.996 121.031 -4.035 RESID 43 (Q): HA 4.349 4.349 4.428 -0.079 RESID 43 (Q): C 175.528 175.528 175.582 -0.054 RESID 43 (Q): CA 54.651 54.651 55.375 -0.724 RESID 43 (Q): CB 32.414 32.414 29.003 3.411 RESID 43 (Q): H 8.481 8.481 8.548 -0.067 RESID 44 (G): N 108.128 108.128 108.201 -0.073 RESID 44 (G): C 173.892 173.892 172.572 1.320 RESID 44 (G): CA 44.698 44.698 45.624 -0.926 RESID 44 (G): H 8.510 8.510 7.694 0.816 RESID 45 (E): N 114.113 114.113 118.594 -4.481 RESID 45 (E): HA 4.608 4.608 4.428 0.180 RESID 45 (E): C 174.007 174.007 174.511 -0.504 RESID 45 (E): CA 56.829 56.829 55.883 0.945 RESID 45 (E): CB 33.051 33.051 31.506 1.545 RESID 45 (E): H 8.245 8.245 8.231 0.014 RESID 46 (M): N 115.322 115.322 117.419 -2.097 RESID 46 (M): HA 5.051 5.051 4.464 0.587 RESID 46 (M): C 174.637 174.637 174.280 0.357 RESID 46 (M): CA 54.264 54.264 54.067 0.197 RESID 46 (M): CB 35.854 35.854 34.143 1.711 RESID 46 (M): H 6.872 6.872 7.071 -0.199 RESID 47 (F): N 119.008 119.008 120.347 -1.339 RESID 47 (F): HA 5.094 5.094 5.038 0.056 RESID 47 (F): C 175.742 175.742 174.946 0.796 RESID 47 (F): CA 57.338 57.338 55.515 1.823 RESID 47 (F): CB 46.912 46.912 41.510 5.402 RESID 47 (F): H 8.623 8.623 9.062 -0.439 RESID 48 (T): N 110.544 110.544 112.593 -2.049 RESID 48 (T): HA 4.990 4.990 4.575 0.415 RESID 48 (T): C 176.666 176.666 176.153 0.513 RESID 48 (T): CA 61.095 61.095 59.992 1.103 RESID 48 (T): CB 71.136 71.136 70.964 0.172 RESID 48 (T): H 9.108 9.108 9.289 -0.181 RESID 49 (V): N 121.588 121.588 122.532 -0.944 RESID 49 (V): HA 3.381 3.381 3.663 -0.282 RESID 49 (V): C 177.726 177.726 176.942 0.784 RESID 49 (V): CA 68.241 68.241 66.046 2.196 RESID 49 (V): CB 31.555 31.555 31.826 -0.271 RESID 49 (V): H 9.044 9.044 8.953 0.091 RESID 50 (K): N 118.341 118.341 115.353 2.988 RESID 50 (K): HA 3.959 3.959 4.106 -0.147 RESID 50 (K): C 180.060 180.060 178.244 1.816 RESID 50 (K): CA 60.356 60.356 59.003 1.353 RESID 50 (K): CB 32.839 32.839 31.741 1.098 RESID 50 (K): H 8.132 8.132 8.346 -0.214 RESID 51 (E): N 119.521 119.521 120.466 -0.945 RESID 51 (E): HA 4.046 4.046 3.913 0.133 RESID 51 (E): C 178.583 178.583 178.402 0.181 RESID 51 (E): CA 59.903 59.903 59.045 0.857 RESID 51 (E): CB 31.456 31.456 30.027 1.429 RESID 51 (E): H 7.877 7.877 7.439 0.438 RESID 52 (V): N 119.044 119.044 118.230 0.814 RESID 52 (V): HA 3.250 3.250 3.501 -0.251 RESID 52 (V): C 177.546 177.546 177.876 -0.330 RESID 52 (V): CA 67.901 67.901 65.829 2.072 RESID 52 (V): CB 31.377 31.377 31.526 -0.149 RESID 52 (V): H 8.245 8.245 8.421 -0.176 RESID 53 (M): N 114.669 114.669 115.805 -1.136 RESID 53 (M): HA 4.198 4.198 4.071 0.127 RESID 53 (M): C 178.699 178.699 177.215 1.484 RESID 53 (M): CA 57.748 57.748 57.254 0.494 RESID 53 (M): CB 32.680 32.680 31.529 1.151 RESID 53 (M): H 8.188 8.188 7.950 0.238 RESID 54 (H): N 118.909 118.909 120.528 -1.619 RESID 54 (H): HA 4.117 4.117 4.160 -0.043 RESID 54 (H): C 178.675 178.675 177.073 1.602 RESID 54 (H): CA 60.272 60.272 60.266 0.006 RESID 54 (H): CB 30.597 30.597 29.784 0.813 RESID 54 (H): H 8.091 8.091 7.409 0.682 RESID 55 (Y): N 116.769 116.769 116.775 -0.006 RESID 55 (Y): HA 3.852 3.852 4.258 -0.406 RESID 55 (Y): C 177.794 177.794 177.858 -0.064 RESID 55 (Y): CA 63.717 63.717 60.325 3.392 RESID 55 (Y): CB 39.129 39.129 37.102 2.027 RESID 55 (Y): H 8.468 8.468 7.430 1.038 RESID 56 (L): N 120.819 120.819 119.608 1.211 RESID 56 (L): HA 3.809 3.809 3.953 -0.144 RESID 56 (L): C 178.484 178.484 179.166 -0.682 RESID 56 (L): CA 58.622 58.622 57.647 0.975 RESID 56 (L): CB 42.581 42.581 40.977 1.605 RESID 56 (L): H 8.455 8.455 7.492 0.963 RESID 57 (G): N 104.896 104.896 106.702 -1.806 RESID 57 (G): C 175.647 175.647 175.833 -0.186 RESID 57 (G): CA 47.239 47.239 47.085 0.154 RESID 57 (G): H 7.691 7.691 7.737 -0.046 RESID 58 (Q): N 119.080 119.080 121.875 -2.795 RESID 58 (Q): HA 3.812 3.812 3.996 -0.184 RESID 58 (Q): C 177.429 177.429 177.767 -0.338 RESID 58 (Q): CA 58.678 58.678 58.504 0.174 RESID 58 (Q): CB 28.875 28.875 28.353 0.522 RESID 58 (Q): H 7.704 7.704 7.659 0.045 RESID 59 (Y): N 120.995 120.995 122.471 -1.476 RESID 59 (Y): HA 3.804 3.804 4.228 -0.424 RESID 59 (Y): C 176.215 176.215 177.508 -1.293 RESID 59 (Y): CA 62.565 62.565 62.272 0.293 RESID 59 (Y): CB 38.619 38.619 38.782 -0.163 RESID 59 (Y): H 8.500 8.500 8.165 0.335 RESID 60 (I): N 116.532 116.532 119.496 -2.964 RESID 60 (I): HA 3.303 3.303 3.607 -0.304 RESID 60 (I): C 177.952 177.952 178.152 -0.200 RESID 60 (I): CA 65.547 65.547 65.844 -0.297 RESID 60 (I): CB 38.431 38.431 38.066 0.365 RESID 60 (I): H 7.585 7.585 8.802 -1.217 RESID 61 (M): N 115.556 115.556 119.328 -3.772 RESID 61 (M): HA 4.547 4.547 4.305 0.242 RESID 61 (M): C 180.579 180.579 178.574 2.005 RESID 61 (M): CA 57.563 57.563 58.355 -0.792 RESID 61 (M): CB 31.473 31.473 31.910 -0.437 RESID 61 (M): H 7.707 7.707 8.100 -0.393 RESID 62 (V): N 120.872 120.872 118.023 2.849 RESID 62 (V): HA 3.828 3.828 3.751 0.077 RESID 62 (V): C 178.786 178.786 177.731 1.055 RESID 62 (V): CA 66.112 66.112 65.237 0.874 RESID 62 (V): CB 31.991 31.991 32.057 -0.066 RESID 62 (V): H 9.009 9.009 8.201 0.808 RESID 63 (K): N 116.652 116.652 117.514 -0.862 RESID 63 (K): HA 4.057 4.057 4.111 -0.054 RESID 63 (K): C 174.784 174.784 175.733 -0.949 RESID 63 (K): CA 56.083 56.083 55.505 0.578 RESID 63 (K): CB 31.461 31.461 31.981 -0.520 RESID 63 (K): H 7.812 7.812 8.058 -0.246 RESID 64 (Q): N 115.445 115.445 114.917 0.528 RESID 64 (Q): HA 3.606 3.606 3.772 -0.166 RESID 64 (Q): C 175.550 175.550 174.998 0.552 RESID 64 (Q): CA 56.979 56.979 56.308 0.671 RESID 64 (Q): CB 26.248 26.248 25.320 0.928 RESID 64 (Q): H 7.642 7.642 7.852 -0.210 RESID 65 (L): N 115.724 115.724 118.777 -3.053 RESID 65 (L): HA 4.457 4.457 4.431 0.026 RESID 65 (L): C 175.979 175.979 175.711 0.268 RESID 65 (L): CA 54.654 54.654 54.271 0.383 RESID 65 (L): CB 41.950 41.950 41.679 0.271 RESID 65 (L): H 8.097 8.097 7.464 0.633 RESID 66 (Y): N 112.953 112.953 114.638 -1.685 RESID 66 (Y): HA 5.292 5.292 5.278 0.014 RESID 66 (Y): C 173.941 173.941 174.320 -0.379 RESID 66 (Y): CA 54.629 54.629 53.842 0.787 RESID 66 (Y): CB 39.748 39.748 40.955 -1.207 RESID 66 (Y): H 6.856 6.856 6.882 -0.026 RESID 67 (D): N 122.196 122.196 120.787 1.409 RESID 67 (D): HA 4.438 4.438 4.766 -0.328 RESID 67 (D): C 176.779 176.779 177.565 -0.786 RESID 67 (D): CA 53.980 53.980 53.144 0.836 RESID 67 (D): CB 43.532 43.532 43.777 -0.245 RESID 67 (D): H 8.324 8.324 8.334 -0.010 RESID 68 (Q): N 123.042 123.042 122.765 0.277 RESID 68 (Q): HA 3.886 3.886 4.172 -0.286 RESID 68 (Q): C 177.122 177.122 177.237 -0.115 RESID 68 (Q): CA 59.031 59.031 58.669 0.362 RESID 68 (Q): CB 29.087 29.087 28.754 0.333 RESID 68 (Q): H 8.563 8.563 8.701 -0.138 RESID 69 (Q): N 115.263 115.263 117.834 -2.571 RESID 69 (Q): HA 4.357 4.357 4.241 0.116 RESID 69 (Q): C 176.272 176.272 176.031 0.241 RESID 69 (Q): CA 57.129 57.129 57.125 0.004 RESID 69 (Q): CB 30.124 30.124 29.836 0.288 RESID 69 (Q): H 8.356 8.356 7.908 0.448 RESID 70 (E): N 122.549 122.549 118.079 4.470 RESID 70 (E): HA 4.519 4.519 4.430 0.089 RESID 70 (E): C 175.953 175.953 175.908 0.045 RESID 70 (E): CA 54.957 54.957 55.394 -0.437 RESID 70 (E): CB 29.560 29.560 29.652 -0.092 RESID 70 (E): H 8.227 8.227 8.176 0.051 RESID 71 (Q): N 118.815 118.815 122.152 -3.337 RESID 71 (Q): HA 4.552 4.552 4.031 0.521 RESID 71 (Q): C 174.842 174.842 176.434 -1.592 RESID 71 (Q): CA 59.697 59.697 58.347 1.350 RESID 71 (Q): CB 27.930 27.930 28.545 -0.615 RESID 71 (Q): H 8.253 8.253 8.781 -0.528 RESID 72 (H): N 111.141 111.141 111.037 0.104 RESID 72 (H): HA 4.173 4.173 4.517 -0.344 RESID 72 (H): C 173.749 173.749 174.671 -0.922 RESID 72 (H): CA 56.259 56.259 55.316 0.943 RESID 72 (H): CB 31.072 31.072 29.450 1.622 RESID 72 (H): H 7.412 7.412 7.403 0.009 RESID 73 (M): N 119.350 119.350 120.100 -0.750 RESID 73 (M): HA 4.584 4.584 4.566 0.018 RESID 73 (M): C 174.311 174.311 174.653 -0.342 RESID 73 (M): CA 53.186 53.186 53.619 -0.433 RESID 73 (M): CB 31.731 31.731 32.325 -0.594 RESID 73 (M): H 7.766 7.766 7.410 0.356 RESID 74 (V): N 122.542 122.542 123.498 -0.956 RESID 74 (V): HA 3.948 3.948 4.244 -0.296 RESID 74 (V): C 174.756 174.756 174.393 0.363 RESID 74 (V): CA 61.622 61.622 61.093 0.530 RESID 74 (V): CB 32.814 32.814 32.452 0.362 RESID 74 (V): H 8.456 8.456 8.384 0.072 RESID 75 (Y): N 125.680 125.680 126.323 -0.643 RESID 75 (Y): HA 4.759 4.759 5.200 -0.441 RESID 75 (Y): C 174.923 174.923 175.135 -0.212 RESID 75 (Y): CA 57.812 57.812 56.889 0.923 RESID 75 (Y): CB 38.849 38.849 38.400 0.449 RESID 75 (Y): H 8.213 8.213 9.009 -0.796 RESID 76 (C): N 116.702 116.702 120.690 -3.988 RESID 76 (C): HA 4.739 4.739 4.580 0.159 RESID 76 (C): C 174.231 174.231 175.103 -0.872 RESID 76 (C): CA 56.103 56.103 58.494 -2.391 RESID 76 (C): CB 29.697 29.697 27.572 2.125 RESID 76 (C): H 8.307 8.307 8.804 -0.497 RESID 77 (G): N 111.569 111.569 109.112 2.457 RESID 77 (G): C 174.662 174.662 175.262 -0.600 RESID 77 (G): CA 47.149 47.149 46.625 0.524 RESID 77 (G): H 8.484 8.484 7.843 0.641 RESID 78 (G): N 113.022 113.022 112.499 0.523 RESID 78 (G): C 172.811 172.811 174.207 -1.396 RESID 78 (G): CA 45.760 45.760 44.846 0.914 RESID 78 (G): H 8.889 8.889 8.417 0.472 RESID 79 (D): N 119.431 119.431 120.145 -0.714 RESID 79 (D): HA 4.888 4.888 4.832 0.056 RESID 79 (D): C 176.302 176.302 175.906 0.396 RESID 79 (D): CA 53.093 53.093 53.299 -0.206 RESID 79 (D): CB 47.264 47.264 42.982 4.282 RESID 79 (D): H 7.789 7.789 7.798 -0.009 RESID 80 (L): N 128.421 128.421 125.619 2.802 RESID 80 (L): HA 4.064 4.064 4.310 -0.246 RESID 80 (L): C 179.059 179.059 178.361 0.698 RESID 80 (L): CA 58.803 58.803 57.696 1.107 RESID 80 (L): CB 42.403 42.403 42.199 0.204 RESID 80 (L): H 8.549 8.549 9.033 -0.484 RESID 81 (L): N 118.633 118.633 119.833 -1.200 RESID 81 (L): HA 3.867 3.867 3.930 -0.063 RESID 81 (L): C 178.542 178.542 178.311 0.231 RESID 81 (L): CA 58.771 58.771 58.157 0.614 RESID 81 (L): CB 42.649 42.649 41.241 1.408 RESID 81 (L): H 9.973 9.973 8.866 1.107 RESID 82 (G): N 105.564 105.564 105.822 -0.258 RESID 82 (G): C 176.907 176.907 175.756 1.151 RESID 82 (G): CA 48.063 48.063 47.074 0.989 RESID 82 (G): H 7.559 7.559 8.311 -0.752 RESID 83 (E): N 121.706 121.706 122.415 -0.709 RESID 83 (E): HA 3.982 3.982 4.082 -0.100 RESID 83 (E): C 179.215 179.215 178.756 0.459 RESID 83 (E): CA 59.161 59.161 59.018 0.143 RESID 83 (E): CB 29.493 29.493 29.567 -0.074 RESID 83 (E): H 7.536 7.536 8.238 -0.702 RESID 84 (L): N 118.455 118.455 121.384 -2.929 RESID 84 (L): HA 4.024 4.024 4.071 -0.047 RESID 84 (L): C 178.842 178.842 178.959 -0.117 RESID 84 (L): CA 57.475 57.475 57.273 0.202 RESID 84 (L): CB 42.487 42.487 41.638 0.849 RESID 84 (L): H 7.701 7.701 8.168 -0.467 RESID 85 (L): N 115.271 115.271 116.779 -1.508 RESID 85 (L): HA 3.776 3.776 3.910 -0.134 RESID 85 (L): C 177.773 177.773 177.730 0.043 RESID 85 (L): CA 56.375 56.375 57.042 -0.667 RESID 85 (L): CB 43.893 43.893 42.272 1.621 RESID 85 (L): H 8.117 8.117 8.214 -0.097 RESID 86 (G): N 107.216 107.216 104.106 3.110 RESID 86 (G): C 174.090 174.090 173.842 0.248 RESID 86 (G): CA 46.315 46.315 45.276 1.039 RESID 86 (G): H 7.983 7.983 8.021 -0.038 RESID 87 (R): N 113.296 113.296 117.021 -3.725 RESID 87 (R): HA 4.654 4.654 4.701 -0.047 RESID 87 (R): C 174.720 174.720 174.732 -0.012 RESID 87 (R): CA 54.279 54.279 54.127 0.152 RESID 87 (R): CB 34.395 34.395 31.913 2.482 RESID 87 (R): H 7.411 7.411 7.721 -0.310 RESID 88 (Q): N 115.575 115.575 119.355 -3.780 RESID 88 (Q): HA 4.053 4.053 4.280 -0.227 RESID 88 (Q): C 175.946 175.946 174.843 1.103 RESID 88 (Q): CA 57.412 57.412 57.456 -0.044 RESID 88 (Q): CB 29.790 29.790 29.012 0.778 RESID 88 (Q): H 8.653 8.653 8.837 -0.184 RESID 89 (S): N 110.451 110.451 111.892 -1.441 RESID 89 (S): HA 5.428 5.428 5.102 0.326 RESID 89 (S): C 173.062 173.062 173.172 -0.110 RESID 89 (S): CA 57.011 57.011 56.589 0.422 RESID 89 (S): CB 66.560 66.560 66.118 0.442 RESID 89 (S): H 7.625 7.625 7.367 0.258 RESID 90 (F): N 115.159 115.159 115.760 -0.601 RESID 90 (F): HA 4.685 4.685 4.982 -0.297 RESID 90 (F): C 170.337 170.337 172.751 -2.414 RESID 90 (F): CA 57.198 57.198 56.826 0.372 RESID 90 (F): CB 40.412 40.412 40.430 -0.018 RESID 90 (F): H 8.549 8.549 7.622 0.927 RESID 91 (S): N 113.637 113.637 114.608 -0.971 RESID 91 (S): HA 5.350 5.350 5.269 0.081 RESID 91 (S): C 178.100 178.100 176.424 1.676 RESID 91 (S): CA 54.748 54.748 55.873 -1.125 RESID 91 (S): CB 65.325 65.325 67.087 -1.762 RESID 91 (S): H 9.010 9.010 8.327 0.683 RESID 92 (V): N 120.560 120.560 116.894 3.666 RESID 92 (V): HA 3.908 3.908 4.135 -0.227 RESID 92 (V): C 175.704 175.704 176.124 -0.420 RESID 92 (V): CA 64.000 64.000 64.680 -0.680 RESID 92 (V): CB 30.800 30.800 31.468 -0.668 RESID 92 (V): H 8.948 8.948 8.690 0.258 RESID 93 (K): N 116.481 116.481 119.378 -2.897 RESID 93 (K): HA 3.947 3.947 4.378 -0.431 RESID 93 (K): C 177.088 177.088 175.862 1.226 RESID 93 (K): CA 57.699 57.699 56.480 1.219 RESID 93 (K): CB 32.258 32.258 33.214 -0.956 RESID 93 (K): H 8.086 8.086 7.669 0.417 RESID 94 (D): N 114.885 114.885 119.711 -4.826 RESID 94 (D): HA 4.942 4.942 5.096 -0.154 RESID 94 (D): C 173.021 173.021 175.370 -2.349 RESID 94 (D): CA 51.589 51.589 51.091 0.498 RESID 94 (D): CB 41.445 41.445 41.706 -0.261 RESID 94 (D): H 7.399 7.399 7.684 -0.285 RESID 95 (P): HA 4.418 4.418 4.573 -0.155 RESID 95 (P): CA 63.647 63.647 63.788 -0.141 RESID 95 (P): CB 32.760 32.760 32.722 0.038 RESID 96 (S): N 118.790 118.790 116.576 2.214 RESID 96 (S): HA 4.219 4.219 4.175 0.044 RESID 96 (S): C 173.615 173.615 174.018 -0.403 RESID 96 (S): CA 64.525 64.525 63.553 0.972 RESID 96 (S): CB 61.994 61.994 61.088 0.906 RESID 96 (S): H 8.052 8.052 8.566 -0.514 RESID 97 (P): HA 4.347 4.347 4.346 0.001 RESID 97 (P): CA 66.016 66.016 65.236 0.780 RESID 97 (P): CB 31.612 31.612 31.363 0.249 RESID 98 (L): N 117.938 117.938 119.931 -1.993 RESID 98 (L): HA 3.596 3.596 3.835 -0.239 RESID 98 (L): C 178.196 178.196 179.146 -0.950 RESID 98 (L): CA 57.284 57.284 57.697 -0.413 RESID 98 (L): CB 41.409 41.409 41.193 0.216 RESID 98 (L): H 7.076 7.076 7.815 -0.739 RESID 99 (Y): N 117.957 117.957 117.481 0.476 RESID 99 (Y): HA 4.150 4.150 4.032 0.118 RESID 99 (Y): C 178.767 178.767 178.208 0.559 RESID 99 (Y): CA 61.223 61.223 61.893 -0.670 RESID 99 (Y): CB 37.038 37.038 37.583 -0.545 RESID 99 (Y): H 7.547 7.547 7.734 -0.187 RESID 100 (D): N 119.536 119.536 120.447 -0.911 RESID 100 (D): HA 4.326 4.326 4.377 -0.051 RESID 100 (D): C 177.737 177.737 178.138 -0.401 RESID 100 (D): CA 57.875 57.875 57.226 0.649 RESID 100 (D): CB 41.141 41.141 40.941 0.200 RESID 100 (D): H 8.292 8.292 7.992 0.300 RESID 101 (M): N 118.757 118.757 117.858 0.899 RESID 101 (M): HA 3.964 3.964 4.172 -0.208 RESID 101 (M): C 180.006 180.006 177.146 2.860 RESID 101 (M): CA 59.710 59.710 58.598 1.112 RESID 101 (M): CB 31.642 31.642 32.660 -1.018 RESID 101 (M): H 7.226 7.226 7.737 -0.511 RESID 102 (L): N 121.624 121.624 118.991 2.633 RESID 102 (L): HA 3.696 3.696 4.099 -0.403 RESID 102 (L): C 178.566 178.566 178.837 -0.271 RESID 102 (L): CA 58.927 58.927 56.914 2.013 RESID 102 (L): CB 41.485 41.485 41.775 -0.290 RESID 102 (L): H 8.472 8.472 7.826 0.646 RESID 103 (R): N 117.111 117.111 119.919 -2.808 RESID 103 (R): HA 3.970 3.970 4.205 -0.235 RESID 103 (R): C 178.818 178.818 177.787 1.031 RESID 103 (R): CA 59.503 59.503 58.882 0.621 RESID 103 (R): CB 30.295 30.295 30.022 0.273 RESID 103 (R): H 7.932 7.932 8.628 -0.696 RESID 104 (K): N 114.172 114.172 115.683 -1.511 RESID 104 (K): HA 4.222 4.222 4.346 -0.124 RESID 104 (K): C 177.556 177.556 177.700 -0.144 RESID 104 (K): CA 57.960 57.960 57.021 0.939 RESID 104 (K): CB 34.227 34.227 32.342 1.885 RESID 104 (K): H 7.157 7.157 7.830 -0.673 RESID 105 (N): N 114.145 114.145 116.959 -2.814 RESID 105 (N): HA 4.731 4.731 4.820 -0.089 RESID 105 (N): C 172.822 172.822 174.577 -1.755 RESID 105 (N): CA 54.843 54.843 54.672 0.171 RESID 105 (N): CB 42.645 42.645 40.922 1.723 RESID 105 (N): H 7.665 7.665 7.960 -0.295 RESID 106 (L): N 118.600 118.600 119.771 -1.171 RESID 106 (L): HA 4.671 4.671 4.799 -0.128 RESID 106 (L): C 175.658 175.658 174.463 1.195 RESID 106 (L): CA 54.158 54.158 54.368 -0.210 RESID 106 (L): CB 43.565 43.565 45.212 -1.647 RESID 106 (L): H 7.439 7.439 8.139 -0.700 RESID 107 (V): N 122.739 122.739 123.931 -1.192 RESID 107 (V): HA 4.208 4.208 4.329 -0.121 RESID 107 (V): C 176.054 176.054 174.716 1.338 RESID 107 (V): CA 62.216 62.216 61.347 0.869 RESID 107 (V): CB 33.580 33.580 33.898 -0.318 RESID 107 (V): H 8.182 8.182 8.093 0.089 RESID 108 (T): N 120.854 120.854 117.511 3.343 RESID 108 (T): HA 4.336 4.336 4.523 -0.187 RESID 108 (T): C 174.216 174.216 175.243 -1.027 RESID 108 (T): CA 62.726 62.726 60.588 2.138 RESID 108 (T): CB 70.080 70.080 70.176 -0.096 RESID 108 (T): H 8.524 8.524 8.027 0.497 RESID 109 (L): N 125.529 125.529 124.425 1.104 RESID 109 (L): HA 4.352 4.352 4.500 -0.148 RESID 109 (L): C 176.523 176.523 177.040 -0.517 RESID 109 (L): CA 55.047 55.047 54.865 0.182 RESID 109 (L): CB 42.590 42.590 41.999 0.591 RESID 109 (L): H 8.313 8.313 8.559 -0.246 RESID 110 (A): N 125.099 125.099 123.327 1.772 RESID 110 (A): HA 4.366 4.366 4.213 0.153 RESID 110 (A): C 176.847 176.847 176.730 0.117 RESID 110 (A): CA 52.628 52.628 53.203 -0.575 RESID 110 (A): CB 19.706 19.706 19.408 0.298 RESID 110 (A): H 8.257 8.257 7.532 0.725 N HA C CA CB H RESID 25 (N): 6.272 0.303 0.966 -0.110 1.877 -0.181 RESID 26 (Q): 1.432 0.015 0.645 1.264 1.286 0.357 RESID 27 (V): -1.927 0.438 -0.895 -0.659 2.121 1.138 RESID 28 (R): -3.042 0.321 -0.312 -0.684 2.388 0.401 RESID 29 (P): ----- 0.439 ----- -0.234 -0.554 ----- RESID 30 (K): 1.878 0.071 -0.811 1.264 0.386 0.155 RESID 31 (L): -3.618 -0.115 -1.296 0.774 -0.005 -0.388 RESID 32 (P): ----- -0.067 ----- 0.558 0.401 ----- RESID 33 (L): -4.968 -0.040 -0.910 -1.846 0.495 -0.993 RESID 34 (L): 1.379 -0.432 -0.932 0.236 0.516 -0.074 RESID 35 (K): -4.661 -0.230 1.393 0.632 0.559 -0.232 RESID 36 (I): -0.130 -0.197 -1.375 -0.525 0.015 -0.579 RESID 37 (L): -2.340 -0.356 0.922 0.422 -1.782 -0.061 RESID 38 (H): 0.321 0.504 2.053 -1.202 1.200 0.394 RESID 39 (A): 2.633 0.005 0.648 0.740 -0.404 -0.363 RESID 40 (A): -1.184 0.034 -1.799 -0.212 1.000 0.338 RESID 41 (G): -3.773 ----- 0.531 0.204 ----- -0.054 RESID 42 (A): 2.471 0.268 -1.290 1.607 -0.051 -0.159 RESID 43 (Q): -4.035 -0.079 -0.054 -0.724 3.411 -0.067 RESID 44 (G): -0.073 ----- 1.320 -0.926 ----- 0.816 RESID 45 (E): -4.481 0.180 -0.504 0.945 1.545 0.014 RESID 46 (M): -2.097 0.587 0.357 0.197 1.711 -0.199 RESID 47 (F): -1.339 0.056 0.796 1.823 5.402 -0.439 RESID 48 (T): -2.049 0.415 0.513 1.103 0.172 -0.181 RESID 49 (V): -0.944 -0.282 0.784 2.196 -0.271 0.091 RESID 50 (K): 2.988 -0.147 1.816 1.353 1.098 -0.214 RESID 51 (E): -0.945 0.133 0.181 0.857 1.429 0.438 RESID 52 (V): 0.814 -0.251 -0.330 2.072 -0.149 -0.176 RESID 53 (M): -1.136 0.127 1.484 0.494 1.151 0.238 RESID 54 (H): -1.619 -0.043 1.602 0.006 0.813 0.682 RESID 55 (Y): -0.006 -0.406 -0.064 3.392 2.027 1.038 RESID 56 (L): 1.211 -0.144 -0.682 0.975 1.605 0.963 RESID 57 (G): -1.806 ----- -0.186 0.154 ----- -0.046 RESID 58 (Q): -2.795 -0.184 -0.338 0.174 0.522 0.045 RESID 59 (Y): -1.476 -0.424 -1.293 0.293 -0.163 0.335 RESID 60 (I): -2.964 -0.304 -0.200 -0.297 0.365 -1.217 RESID 61 (M): -3.772 0.242 2.005 -0.792 -0.437 -0.393 RESID 62 (V): 2.849 0.077 1.055 0.874 -0.066 0.808 RESID 63 (K): -0.862 -0.054 -0.949 0.578 -0.520 -0.246 RESID 64 (Q): 0.528 -0.166 0.552 0.671 0.928 -0.210 RESID 65 (L): -3.053 0.026 0.268 0.383 0.271 0.633 RESID 66 (Y): -1.685 0.014 -0.379 0.787 -1.207 -0.026 RESID 67 (D): 1.409 -0.328 -0.786 0.836 -0.245 -0.010 RESID 68 (Q): 0.277 -0.286 -0.115 0.362 0.333 -0.138 RESID 69 (Q): -2.571 0.116 0.241 0.004 0.288 0.448 RESID 70 (E): 4.470 0.089 0.045 -0.437 -0.092 0.051 RESID 71 (Q): -3.337 0.521 -1.592 1.350 -0.615 -0.528 RESID 72 (H): 0.104 -0.344 -0.922 0.943 1.622 0.009 RESID 73 (M): -0.750 0.018 -0.342 -0.433 -0.594 0.356 RESID 74 (V): -0.956 -0.296 0.363 0.530 0.362 0.072 RESID 75 (Y): -0.643 -0.441 -0.212 0.923 0.449 -0.796 RESID 76 (C): -3.988 0.159 -0.872 -2.391 2.125 -0.497 RESID 77 (G): 2.457 ----- -0.600 0.524 ----- 0.641 RESID 78 (G): 0.523 ----- -1.396 0.914 ----- 0.472 RESID 79 (D): -0.714 0.056 0.396 -0.206 4.282 -0.009 RESID 80 (L): 2.802 -0.246 0.698 1.107 0.204 -0.484 RESID 81 (L): -1.200 -0.063 0.231 0.614 1.408 1.107 RESID 82 (G): -0.258 ----- 1.151 0.989 ----- -0.752 RESID 83 (E): -0.709 -0.100 0.459 0.143 -0.074 -0.702 RESID 84 (L): -2.929 -0.047 -0.117 0.202 0.849 -0.467 RESID 85 (L): -1.508 -0.134 0.043 -0.667 1.621 -0.097 RESID 86 (G): 3.110 ----- 0.248 1.039 ----- -0.038 RESID 87 (R): -3.725 -0.047 -0.012 0.152 2.482 -0.310 RESID 88 (Q): -3.780 -0.227 1.103 -0.044 0.778 -0.184 RESID 89 (S): -1.441 0.326 -0.110 0.422 0.442 0.258 RESID 90 (F): -0.601 -0.297 -2.414 0.372 -0.018 0.927 RESID 91 (S): -0.971 0.081 1.676 -1.125 -1.762 0.683 RESID 92 (V): 3.666 -0.227 -0.420 -0.680 -0.668 0.258 RESID 93 (K): -2.897 -0.431 1.226 1.219 -0.956 0.417 RESID 94 (D): -4.826 -0.154 -2.349 0.498 -0.261 -0.285 RESID 95 (P): ----- -0.155 ----- -0.141 0.038 ----- RESID 96 (S): 2.214 0.044 -0.403 0.972 0.906 -0.514 RESID 97 (P): ----- 0.001 ----- 0.780 0.249 ----- RESID 98 (L): -1.993 -0.239 -0.950 -0.413 0.216 -0.739 RESID 99 (Y): 0.476 0.118 0.559 -0.670 -0.545 -0.187 RESID 100 (D): -0.911 -0.051 -0.401 0.649 0.200 0.300 RESID 101 (M): 0.899 -0.208 2.860 1.112 -1.018 -0.511 RESID 102 (L): 2.633 -0.403 -0.271 2.013 -0.290 0.646 RESID 103 (R): -2.808 -0.235 1.031 0.621 0.273 -0.696 RESID 104 (K): -1.511 -0.124 -0.144 0.939 1.885 -0.673 RESID 105 (N): -2.814 -0.089 -1.755 0.171 1.723 -0.295 RESID 106 (L): -1.171 -0.128 1.195 -0.210 -1.647 -0.700 RESID 107 (V): -1.192 -0.121 1.338 0.869 -0.318 0.089 RESID 108 (T): 3.343 -0.187 -1.027 2.138 -0.096 0.497 RESID 109 (L): 1.104 -0.148 -0.517 0.182 0.591 -0.246 RESID 110 (A): 1.772 0.153 0.117 -0.575 0.298 0.725 DATA CS_STAT_INFO N RMS: 2.456 ppm Count: 83 Average Difference: 0.695 +/- 2.370 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 94 Average Difference: 0.027 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 83 Average Difference: -0.024 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 87 Average Difference: -0.390 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 80 Average Difference: -0.555 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 83 Average Difference: 0.002 +/- 0.510 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.668 120.668 119.728 0.940 RESID 24 (I): HA 4.147 4.147 3.477 0.670 RESID 24 (I): C 175.650 175.650 175.536 0.114 RESID 24 (I): CA 61.342 61.342 63.119 -1.777 RESID 24 (I): CB 39.067 39.067 37.274 1.793 RESID 24 (I): H 8.119 8.119 8.350 -0.231 RESID 25 (N): N 122.032 122.032 117.052 4.980 RESID 25 (N): HA 4.704 4.704 4.289 0.415 RESID 25 (N): C 174.775 174.775 173.957 0.818 RESID 25 (N): CA 53.730 53.730 53.850 -0.120 RESID 25 (N): CB 39.406 39.406 37.722 1.683 RESID 25 (N): H 8.446 8.446 8.339 0.107 RESID 26 (Q): N 118.655 118.655 116.711 1.944 RESID 26 (Q): HA 4.587 4.587 4.836 -0.249 RESID 26 (Q): C 175.291 175.291 174.446 0.845 RESID 26 (Q): CA 55.702 55.702 54.572 1.130 RESID 26 (Q): CB 32.258 32.258 32.288 -0.030 RESID 26 (Q): H 8.215 8.215 7.825 0.390 RESID 27 (V): N 113.749 113.749 116.071 -2.322 RESID 27 (V): HA 4.867 4.867 4.528 0.339 RESID 27 (V): C 173.900 173.900 174.552 -0.652 RESID 27 (V): CA 59.116 59.116 59.595 -0.479 RESID 27 (V): CB 36.104 36.104 34.441 1.663 RESID 27 (V): H 9.417 9.417 8.488 0.929 RESID 28 (R): N 121.515 121.515 120.979 0.536 RESID 28 (R): HA 5.457 5.457 5.253 0.204 RESID 28 (R): C 175.090 175.090 175.284 -0.194 RESID 28 (R): CA 52.571 52.571 53.499 -0.928 RESID 28 (R): CB 33.674 33.674 30.323 3.351 RESID 28 (R): H 8.901 8.901 8.363 0.538 RESID 29 (P): HA 4.995 4.995 4.567 0.428 RESID 29 (P): CA 62.052 62.052 62.194 -0.142 RESID 29 (P): CB 32.261 32.261 32.709 -0.448 RESID 30 (K): N 121.291 121.291 118.972 2.319 RESID 30 (K): HA 4.201 4.201 4.170 0.031 RESID 30 (K): C 177.557 177.557 178.623 -1.066 RESID 30 (K): CA 57.722 57.722 56.259 1.463 RESID 30 (K): CB 33.995 33.995 33.461 0.534 RESID 30 (K): H 8.476 8.476 8.349 0.127 RESID 31 (L): N 121.578 121.578 123.766 -2.188 RESID 31 (L): HA 4.055 4.055 4.083 -0.028 RESID 31 (L): C 174.261 174.261 176.630 -2.369 RESID 31 (L): CA 60.196 60.196 59.913 0.284 RESID 31 (L): CB 39.850 39.850 39.680 0.170 RESID 31 (L): H 8.584 8.584 8.898 -0.314 RESID 32 (P): HA 4.133 4.133 4.205 -0.072 RESID 32 (P): CA 66.578 66.578 66.019 0.559 RESID 32 (P): CB 31.477 31.477 31.262 0.215 RESID 33 (L): N 113.190 113.190 117.952 -4.762 RESID 33 (L): HA 3.975 3.975 3.953 0.022 RESID 33 (L): C 177.726 177.726 178.672 -0.946 RESID 33 (L): CA 56.140 56.140 57.535 -1.395 RESID 33 (L): CB 41.847 41.847 41.726 0.121 RESID 33 (L): H 6.605 6.605 7.498 -0.893 RESID 34 (L): N 121.683 121.683 120.132 1.551 RESID 34 (L): HA 3.382 3.382 3.884 -0.502 RESID 34 (L): C 177.321 177.321 178.546 -1.225 RESID 34 (L): CA 58.237 58.237 57.920 0.316 RESID 34 (L): CB 41.911 41.911 40.988 0.923 RESID 34 (L): H 8.399 8.399 8.471 -0.072 RESID 35 (K): N 114.524 114.524 118.781 -4.257 RESID 35 (K): HA 3.793 3.793 4.001 -0.208 RESID 35 (K): C 180.207 180.207 178.995 1.212 RESID 35 (K): CA 60.071 60.071 59.461 0.610 RESID 35 (K): CB 32.469 32.469 31.961 0.508 RESID 35 (K): H 7.940 7.940 8.364 -0.424 RESID 36 (I): N 119.857 119.857 119.702 0.155 RESID 36 (I): HA 3.304 3.304 3.766 -0.462 RESID 36 (I): C 176.418 176.418 178.263 -1.845 RESID 36 (I): CA 64.480 64.480 63.648 0.832 RESID 36 (I): CB 37.604 37.604 36.783 0.821 RESID 36 (I): H 6.742 6.742 7.464 -0.722 RESID 37 (L): N 116.695 116.695 119.694 -2.999 RESID 37 (L): HA 3.522 3.522 3.905 -0.383 RESID 37 (L): C 180.263 180.263 179.591 0.672 RESID 37 (L): CA 58.280 58.280 57.946 0.334 RESID 37 (L): CB 39.138 39.138 40.764 -1.626 RESID 37 (L): H 7.595 7.595 7.724 -0.129 RESID 38 (H): N 117.829 117.829 117.122 0.707 RESID 38 (H): HA 4.682 4.682 4.242 0.440 RESID 38 (H): C 180.133 180.133 178.093 2.040 RESID 38 (H): CA 57.291 57.291 58.418 -1.127 RESID 38 (H): CB 31.411 31.411 30.413 0.997 RESID 38 (H): H 8.955 8.955 8.723 0.232 RESID 39 (A): N 124.006 124.006 122.357 1.649 RESID 39 (A): HA 4.246 4.246 4.212 0.034 RESID 39 (A): C 178.835 178.835 178.530 0.305 RESID 39 (A): CA 55.085 55.085 54.571 0.514 RESID 39 (A): CB 18.111 18.111 18.477 -0.365 RESID 39 (A): H 7.945 7.945 8.312 -0.367 RESID 40 (A): N 118.201 118.201 119.115 -0.914 RESID 40 (A): HA 4.421 4.421 4.339 0.082 RESID 40 (A): C 176.261 176.261 177.438 -1.177 RESID 40 (A): CA 52.136 52.136 52.326 -0.190 RESID 40 (A): CB 21.112 21.112 20.295 0.817 RESID 40 (A): H 7.665 7.665 7.689 -0.024 RESID 41 (G): N 103.920 103.920 107.240 -3.320 RESID 41 (G): C 174.412 174.412 173.598 0.814 RESID 41 (G): CA 44.967 44.967 44.624 0.342 RESID 41 (G): H 7.683 7.683 7.637 0.046 RESID 42 (A): N 123.582 123.582 122.283 1.299 RESID 42 (A): HA 3.635 3.635 3.687 -0.052 RESID 42 (A): C 175.772 175.772 176.879 -1.107 RESID 42 (A): CA 52.680 52.680 51.016 1.664 RESID 42 (A): CB 19.356 19.356 19.361 -0.005 RESID 42 (A): H 7.578 7.578 7.779 -0.201 RESID 43 (Q): N 116.996 116.996 120.955 -3.959 RESID 43 (Q): HA 4.349 4.349 4.481 -0.132 RESID 43 (Q): C 175.528 175.528 175.646 -0.118 RESID 43 (Q): CA 54.651 54.651 55.339 -0.688 RESID 43 (Q): CB 32.414 32.414 29.031 3.383 RESID 43 (Q): H 8.481 8.481 8.546 -0.065 RESID 44 (G): N 108.128 108.128 107.586 0.542 RESID 44 (G): C 173.892 173.892 172.717 1.175 RESID 44 (G): CA 44.698 44.698 45.214 -0.516 RESID 44 (G): H 8.510 8.510 7.760 0.750 RESID 45 (E): N 114.113 114.113 118.130 -4.017 RESID 45 (E): HA 4.608 4.608 4.339 0.269 RESID 45 (E): C 174.007 174.007 174.885 -0.878 RESID 45 (E): CA 56.829 56.829 56.293 0.536 RESID 45 (E): CB 33.051 33.051 31.142 1.909 RESID 45 (E): H 8.245 8.245 8.425 -0.180 RESID 46 (M): N 115.322 115.322 118.628 -3.306 RESID 46 (M): HA 5.051 5.051 4.284 0.767 RESID 46 (M): C 174.637 174.637 174.875 -0.238 RESID 46 (M): CA 54.264 54.264 55.031 -0.767 RESID 46 (M): CB 35.854 35.854 33.363 2.491 RESID 46 (M): H 6.872 6.872 7.225 -0.353 RESID 47 (F): N 119.008 119.008 119.578 -0.570 RESID 47 (F): HA 5.094 5.094 5.188 -0.094 RESID 47 (F): C 175.742 175.742 174.927 0.815 RESID 47 (F): CA 57.338 57.338 55.619 1.719 RESID 47 (F): CB 46.912 46.912 40.809 6.103 RESID 47 (F): H 8.623 8.623 8.802 -0.179 RESID 48 (T): N 110.544 110.544 111.720 -1.176 RESID 48 (T): HA 4.990 4.990 4.587 0.403 RESID 48 (T): C 176.666 176.666 175.908 0.758 RESID 48 (T): CA 61.095 61.095 60.509 0.586 RESID 48 (T): CB 71.136 71.136 70.933 0.203 RESID 48 (T): H 9.108 9.108 9.287 -0.179 RESID 49 (V): N 121.588 121.588 122.475 -0.887 RESID 49 (V): HA 3.381 3.381 3.566 -0.185 RESID 49 (V): C 177.726 177.726 176.945 0.781 RESID 49 (V): CA 68.241 68.241 66.791 1.450 RESID 49 (V): CB 31.555 31.555 31.918 -0.363 RESID 49 (V): H 9.044 9.044 9.108 -0.064 RESID 50 (K): N 118.341 118.341 115.794 2.547 RESID 50 (K): HA 3.959 3.959 4.073 -0.114 RESID 50 (K): C 180.060 180.060 177.962 2.098 RESID 50 (K): CA 60.356 60.356 59.172 1.183 RESID 50 (K): CB 32.839 32.839 31.573 1.266 RESID 50 (K): H 8.132 8.132 8.370 -0.238 RESID 51 (E): N 119.521 119.521 120.354 -0.833 RESID 51 (E): HA 4.046 4.046 4.006 0.040 RESID 51 (E): C 178.583 178.583 178.405 0.178 RESID 51 (E): CA 59.903 59.903 59.008 0.895 RESID 51 (E): CB 31.456 31.456 30.078 1.378 RESID 51 (E): H 7.877 7.877 7.538 0.339 RESID 52 (V): N 119.044 119.044 118.624 0.420 RESID 52 (V): HA 3.250 3.250 3.563 -0.313 RESID 52 (V): C 177.546 177.546 177.903 -0.357 RESID 52 (V): CA 67.901 67.901 65.953 1.948 RESID 52 (V): CB 31.377 31.377 31.074 0.303 RESID 52 (V): H 8.245 8.245 8.521 -0.276 RESID 53 (M): N 114.669 114.669 116.355 -1.686 RESID 53 (M): HA 4.198 4.198 3.939 0.259 RESID 53 (M): C 178.699 178.699 176.937 1.762 RESID 53 (M): CA 57.748 57.748 58.822 -1.074 RESID 53 (M): CB 32.680 32.680 31.889 0.791 RESID 53 (M): H 8.188 8.188 7.900 0.288 RESID 54 (H): N 118.909 118.909 120.104 -1.195 RESID 54 (H): HA 4.117 4.117 4.170 -0.053 RESID 54 (H): C 178.675 178.675 177.036 1.639 RESID 54 (H): CA 60.272 60.272 60.341 -0.069 RESID 54 (H): CB 30.597 30.597 29.458 1.139 RESID 54 (H): H 8.091 8.091 7.298 0.793 RESID 55 (Y): N 116.769 116.769 116.955 -0.186 RESID 55 (Y): HA 3.852 3.852 4.190 -0.338 RESID 55 (Y): C 177.794 177.794 177.856 -0.062 RESID 55 (Y): CA 63.717 63.717 61.165 2.552 RESID 55 (Y): CB 39.129 39.129 37.181 1.948 RESID 55 (Y): H 8.468 8.468 7.628 0.840 RESID 56 (L): N 120.819 120.819 120.384 0.435 RESID 56 (L): HA 3.809 3.809 3.882 -0.073 RESID 56 (L): C 178.484 178.484 179.053 -0.569 RESID 56 (L): CA 58.622 58.622 57.563 1.058 RESID 56 (L): CB 42.581 42.581 41.105 1.476 RESID 56 (L): H 8.455 8.455 7.506 0.949 RESID 57 (G): N 104.896 104.896 106.959 -2.063 RESID 57 (G): C 175.647 175.647 175.775 -0.128 RESID 57 (G): CA 47.239 47.239 47.301 -0.062 RESID 57 (G): H 7.691 7.691 8.029 -0.338 RESID 58 (Q): N 119.080 119.080 121.912 -2.832 RESID 58 (Q): HA 3.812 3.812 4.002 -0.190 RESID 58 (Q): C 177.429 177.429 177.724 -0.295 RESID 58 (Q): CA 58.678 58.678 58.491 0.187 RESID 58 (Q): CB 28.875 28.875 28.422 0.454 RESID 58 (Q): H 7.704 7.704 8.039 -0.335 RESID 59 (Y): N 120.995 120.995 122.415 -1.420 RESID 59 (Y): HA 3.804 3.804 4.210 -0.406 RESID 59 (Y): C 176.215 176.215 177.467 -1.252 RESID 59 (Y): CA 62.565 62.565 62.053 0.512 RESID 59 (Y): CB 38.619 38.619 38.641 -0.022 RESID 59 (Y): H 8.500 8.500 8.166 0.334 RESID 60 (I): N 116.532 116.532 119.516 -2.984 RESID 60 (I): HA 3.303 3.303 3.672 -0.369 RESID 60 (I): C 177.952 177.952 178.228 -0.276 RESID 60 (I): CA 65.547 65.547 65.765 -0.218 RESID 60 (I): CB 38.431 38.431 38.053 0.378 RESID 60 (I): H 7.585 7.585 8.805 -1.220 RESID 61 (M): N 115.556 115.556 119.272 -3.716 RESID 61 (M): HA 4.547 4.547 4.368 0.179 RESID 61 (M): C 180.579 180.579 178.226 2.353 RESID 61 (M): CA 57.563 57.563 58.181 -0.618 RESID 61 (M): CB 31.473 31.473 32.595 -1.122 RESID 61 (M): H 7.707 7.707 8.088 -0.381 RESID 62 (V): N 120.872 120.872 119.619 1.253 RESID 62 (V): HA 3.828 3.828 3.758 0.070 RESID 62 (V): C 178.786 178.786 177.599 1.187 RESID 62 (V): CA 66.112 66.112 65.018 1.094 RESID 62 (V): CB 31.991 31.991 32.194 -0.203 RESID 62 (V): H 9.009 9.009 8.384 0.625 RESID 63 (K): N 116.652 116.652 117.684 -1.032 RESID 63 (K): HA 4.057 4.057 4.149 -0.092 RESID 63 (K): C 174.784 174.784 175.751 -0.967 RESID 63 (K): CA 56.083 56.083 55.668 0.415 RESID 63 (K): CB 31.461 31.461 32.030 -0.569 RESID 63 (K): H 7.812 7.812 8.077 -0.265 RESID 64 (Q): N 115.445 115.445 115.047 0.398 RESID 64 (Q): HA 3.606 3.606 3.826 -0.220 RESID 64 (Q): C 175.550 175.550 175.009 0.541 RESID 64 (Q): CA 56.979 56.979 56.433 0.546 RESID 64 (Q): CB 26.248 26.248 25.409 0.839 RESID 64 (Q): H 7.642 7.642 7.904 -0.262 RESID 65 (L): N 115.724 115.724 116.989 -1.265 RESID 65 (L): HA 4.457 4.457 4.352 0.105 RESID 65 (L): C 175.979 175.979 176.506 -0.527 RESID 65 (L): CA 54.654 54.654 54.355 0.299 RESID 65 (L): CB 41.950 41.950 42.340 -0.390 RESID 65 (L): H 8.097 8.097 7.488 0.609 RESID 66 (Y): N 112.953 112.953 114.898 -1.945 RESID 66 (Y): HA 5.292 5.292 5.016 0.276 RESID 66 (Y): C 173.941 173.941 175.434 -1.493 RESID 66 (Y): CA 54.629 54.629 54.447 0.182 RESID 66 (Y): CB 39.748 39.748 39.550 0.198 RESID 66 (Y): H 6.856 6.856 6.724 0.132 RESID 67 (D): N 122.196 122.196 121.565 0.631 RESID 67 (D): HA 4.438 4.438 4.732 -0.294 RESID 67 (D): C 176.779 176.779 177.721 -0.942 RESID 67 (D): CA 53.980 53.980 53.879 0.101 RESID 67 (D): CB 43.532 43.532 43.495 0.038 RESID 67 (D): H 8.324 8.324 8.224 0.100 RESID 68 (Q): N 123.042 123.042 123.525 -0.483 RESID 68 (Q): HA 3.886 3.886 4.073 -0.187 RESID 68 (Q): C 177.122 177.122 177.092 0.030 RESID 68 (Q): CA 59.031 59.031 58.423 0.607 RESID 68 (Q): CB 29.087 29.087 28.124 0.963 RESID 68 (Q): H 8.563 8.563 8.758 -0.195 RESID 69 (Q): N 115.263 115.263 117.199 -1.936 RESID 69 (Q): HA 4.357 4.357 4.336 0.021 RESID 69 (Q): C 176.272 176.272 176.024 0.248 RESID 69 (Q): CA 57.129 57.129 57.024 0.105 RESID 69 (Q): CB 30.124 30.124 29.762 0.361 RESID 69 (Q): H 8.356 8.356 8.392 -0.036 RESID 70 (E): N 122.549 122.549 119.194 3.355 RESID 70 (E): HA 4.519 4.519 4.503 0.016 RESID 70 (E): C 175.953 175.953 175.728 0.225 RESID 70 (E): CA 54.957 54.957 55.560 -0.603 RESID 70 (E): CB 29.560 29.560 30.178 -0.618 RESID 70 (E): H 8.227 8.227 7.575 0.652 RESID 71 (Q): N 118.815 118.815 121.524 -2.709 RESID 71 (Q): HA 4.552 4.552 3.883 0.669 RESID 71 (Q): C 174.842 174.842 176.443 -1.601 RESID 71 (Q): CA 59.697 59.697 58.336 1.361 RESID 71 (Q): CB 27.930 27.930 28.488 -0.558 RESID 71 (Q): H 8.253 8.253 8.731 -0.478 RESID 72 (H): N 111.141 111.141 110.959 0.182 RESID 72 (H): HA 4.173 4.173 4.488 -0.315 RESID 72 (H): C 173.749 173.749 174.693 -0.944 RESID 72 (H): CA 56.259 56.259 55.300 0.959 RESID 72 (H): CB 31.072 31.072 29.601 1.471 RESID 72 (H): H 7.412 7.412 7.388 0.024 RESID 73 (M): N 119.350 119.350 121.303 -1.953 RESID 73 (M): HA 4.584 4.584 4.591 -0.007 RESID 73 (M): C 174.311 174.311 173.918 0.393 RESID 73 (M): CA 53.186 53.186 54.196 -1.010 RESID 73 (M): CB 31.731 31.731 33.654 -1.923 RESID 73 (M): H 7.766 7.766 7.305 0.461 RESID 74 (V): N 122.542 122.542 126.215 -3.673 RESID 74 (V): HA 3.948 3.948 4.190 -0.242 RESID 74 (V): C 174.756 174.756 173.874 0.882 RESID 74 (V): CA 61.622 61.622 61.035 0.588 RESID 74 (V): CB 32.814 32.814 33.313 -0.499 RESID 74 (V): H 8.456 8.456 8.600 -0.144 RESID 75 (Y): N 125.680 125.680 124.765 0.915 RESID 75 (Y): HA 4.759 4.759 5.127 -0.368 RESID 75 (Y): C 174.923 174.923 175.214 -0.291 RESID 75 (Y): CA 57.812 57.812 56.964 0.848 RESID 75 (Y): CB 38.849 38.849 38.642 0.207 RESID 75 (Y): H 8.213 8.213 8.945 -0.732 RESID 76 (C): N 116.702 116.702 120.166 -3.464 RESID 76 (C): HA 4.739 4.739 4.571 0.168 RESID 76 (C): C 174.231 174.231 175.587 -1.356 RESID 76 (C): CA 56.103 56.103 58.981 -2.878 RESID 76 (C): CB 29.697 29.697 28.002 1.695 RESID 76 (C): H 8.307 8.307 8.345 -0.038 RESID 77 (G): N 111.569 111.569 109.235 2.334 RESID 77 (G): C 174.662 174.662 174.844 -0.182 RESID 77 (G): CA 47.149 47.149 46.706 0.443 RESID 77 (G): H 8.484 8.484 7.599 0.885 RESID 78 (G): N 113.022 113.022 113.235 -0.213 RESID 78 (G): C 172.811 172.811 174.230 -1.419 RESID 78 (G): CA 45.760 45.760 44.849 0.911 RESID 78 (G): H 8.889 8.889 8.587 0.302 RESID 79 (D): N 119.431 119.431 120.494 -1.063 RESID 79 (D): HA 4.888 4.888 5.172 -0.284 RESID 79 (D): C 176.302 176.302 175.903 0.399 RESID 79 (D): CA 53.093 53.093 53.313 -0.220 RESID 79 (D): CB 47.264 47.264 42.761 4.503 RESID 79 (D): H 7.789 7.789 7.813 -0.024 RESID 80 (L): N 128.421 128.421 125.003 3.418 RESID 80 (L): HA 4.064 4.064 4.194 -0.130 RESID 80 (L): C 179.059 179.059 178.116 0.943 RESID 80 (L): CA 58.803 58.803 57.919 0.884 RESID 80 (L): CB 42.403 42.403 42.313 0.090 RESID 80 (L): H 8.549 8.549 9.036 -0.487 RESID 81 (L): N 118.633 118.633 119.740 -1.107 RESID 81 (L): HA 3.867 3.867 3.919 -0.052 RESID 81 (L): C 178.542 178.542 178.398 0.144 RESID 81 (L): CA 58.771 58.771 57.986 0.785 RESID 81 (L): CB 42.649 42.649 41.104 1.545 RESID 81 (L): H 9.973 9.973 7.625 2.348 RESID 82 (G): N 105.564 105.564 105.829 -0.265 RESID 82 (G): C 176.907 176.907 175.759 1.148 RESID 82 (G): CA 48.063 48.063 47.073 0.990 RESID 82 (G): H 7.559 7.559 7.684 -0.125 RESID 83 (E): N 121.706 121.706 122.579 -0.873 RESID 83 (E): HA 3.982 3.982 4.087 -0.105 RESID 83 (E): C 179.215 179.215 178.801 0.414 RESID 83 (E): CA 59.161 59.161 58.863 0.298 RESID 83 (E): CB 29.493 29.493 29.589 -0.096 RESID 83 (E): H 7.536 7.536 8.133 -0.597 RESID 84 (L): N 118.455 118.455 120.549 -2.094 RESID 84 (L): HA 4.024 4.024 4.095 -0.071 RESID 84 (L): C 178.842 178.842 178.171 0.671 RESID 84 (L): CA 57.475 57.475 57.040 0.435 RESID 84 (L): CB 42.487 42.487 42.039 0.447 RESID 84 (L): H 7.701 7.701 8.088 -0.387 RESID 85 (L): N 115.271 115.271 116.763 -1.492 RESID 85 (L): HA 3.776 3.776 3.936 -0.160 RESID 85 (L): C 177.773 177.773 178.136 -0.363 RESID 85 (L): CA 56.375 56.375 56.854 -0.479 RESID 85 (L): CB 43.893 43.893 42.549 1.344 RESID 85 (L): H 8.117 8.117 8.250 -0.133 RESID 86 (G): N 107.216 107.216 104.264 2.952 RESID 86 (G): C 174.090 174.090 173.934 0.156 RESID 86 (G): CA 46.315 46.315 45.371 0.944 RESID 86 (G): H 7.983 7.983 8.218 -0.235 RESID 87 (R): N 113.296 113.296 118.075 -4.779 RESID 87 (R): HA 4.654 4.654 4.735 -0.081 RESID 87 (R): C 174.720 174.720 174.936 -0.216 RESID 87 (R): CA 54.279 54.279 53.582 0.697 RESID 87 (R): CB 34.395 34.395 31.813 2.582 RESID 87 (R): H 7.411 7.411 7.596 -0.185 RESID 88 (Q): N 115.575 115.575 120.505 -4.930 RESID 88 (Q): HA 4.053 4.053 4.317 -0.264 RESID 88 (Q): C 175.946 175.946 175.080 0.866 RESID 88 (Q): CA 57.412 57.412 57.074 0.338 RESID 88 (Q): CB 29.790 29.790 28.869 0.921 RESID 88 (Q): H 8.653 8.653 8.754 -0.101 RESID 89 (S): N 110.451 110.451 112.485 -2.034 RESID 89 (S): HA 5.428 5.428 4.842 0.586 RESID 89 (S): C 173.062 173.062 172.866 0.196 RESID 89 (S): CA 57.011 57.011 57.177 -0.166 RESID 89 (S): CB 66.560 66.560 65.877 0.682 RESID 89 (S): H 7.625 7.625 7.365 0.260 RESID 90 (F): N 115.159 115.159 114.019 1.140 RESID 90 (F): HA 4.685 4.685 4.927 -0.242 RESID 90 (F): C 170.337 170.337 172.542 -2.205 RESID 90 (F): CA 57.198 57.198 56.842 0.356 RESID 90 (F): CB 40.412 40.412 39.692 0.720 RESID 90 (F): H 8.549 8.549 7.729 0.820 RESID 91 (S): N 113.637 113.637 114.840 -1.203 RESID 91 (S): HA 5.350 5.350 5.370 -0.020 RESID 91 (S): C 178.100 178.100 176.607 1.493 RESID 91 (S): CA 54.748 54.748 54.477 0.271 RESID 91 (S): CB 65.325 65.325 65.898 -0.573 RESID 91 (S): H 9.010 9.010 8.669 0.341 RESID 92 (V): N 120.560 120.560 122.756 -2.196 RESID 92 (V): HA 3.908 3.908 4.058 -0.150 RESID 92 (V): C 175.704 175.704 176.188 -0.484 RESID 92 (V): CA 64.000 64.000 65.036 -1.036 RESID 92 (V): CB 30.800 30.800 31.618 -0.818 RESID 92 (V): H 8.948 8.948 8.785 0.163 RESID 93 (K): N 116.481 116.481 119.411 -2.930 RESID 93 (K): HA 3.947 3.947 4.298 -0.351 RESID 93 (K): C 177.088 177.088 175.952 1.136 RESID 93 (K): CA 57.699 57.699 56.760 0.939 RESID 93 (K): CB 32.258 32.258 33.021 -0.763 RESID 93 (K): H 8.086 8.086 7.735 0.351 RESID 94 (D): N 114.885 114.885 119.113 -4.228 RESID 94 (D): HA 4.942 4.942 5.047 -0.105 RESID 94 (D): C 173.021 173.021 174.923 -1.902 RESID 94 (D): CA 51.589 51.589 51.483 0.106 RESID 94 (D): CB 41.445 41.445 42.031 -0.586 RESID 94 (D): H 7.399 7.399 7.803 -0.404 RESID 95 (P): HA 4.418 4.418 4.630 -0.212 RESID 95 (P): CA 63.647 63.647 63.520 0.127 RESID 95 (P): CB 32.760 32.760 32.765 -0.005 RESID 96 (S): N 118.790 118.790 116.856 1.934 RESID 96 (S): HA 4.219 4.219 4.145 0.074 RESID 96 (S): C 173.615 173.615 173.997 -0.382 RESID 96 (S): CA 64.525 64.525 63.654 0.871 RESID 96 (S): CB 61.994 61.994 61.027 0.967 RESID 96 (S): H 8.052 8.052 8.445 -0.393 RESID 97 (P): HA 4.347 4.347 4.302 0.045 RESID 97 (P): CA 66.016 66.016 65.347 0.669 RESID 97 (P): CB 31.612 31.612 31.401 0.211 RESID 98 (L): N 117.938 117.938 119.234 -1.296 RESID 98 (L): HA 3.596 3.596 3.862 -0.266 RESID 98 (L): C 178.196 178.196 179.175 -0.979 RESID 98 (L): CA 57.284 57.284 57.611 -0.327 RESID 98 (L): CB 41.409 41.409 41.225 0.184 RESID 98 (L): H 7.076 7.076 7.674 -0.598 RESID 99 (Y): N 117.957 117.957 117.997 -0.040 RESID 99 (Y): HA 4.150 4.150 4.040 0.110 RESID 99 (Y): C 178.767 178.767 178.155 0.612 RESID 99 (Y): CA 61.223 61.223 61.894 -0.671 RESID 99 (Y): CB 37.038 37.038 37.632 -0.594 RESID 99 (Y): H 7.547 7.547 7.844 -0.297 RESID 100 (D): N 119.536 119.536 119.875 -0.339 RESID 100 (D): HA 4.326 4.326 4.389 -0.063 RESID 100 (D): C 177.737 177.737 178.074 -0.337 RESID 100 (D): CA 57.875 57.875 57.435 0.440 RESID 100 (D): CB 41.141 41.141 40.861 0.280 RESID 100 (D): H 8.292 8.292 8.302 -0.010 RESID 101 (M): N 118.757 118.757 116.886 1.871 RESID 101 (M): HA 3.964 3.964 4.276 -0.312 RESID 101 (M): C 180.006 180.006 176.982 3.024 RESID 101 (M): CA 59.710 59.710 58.186 1.524 RESID 101 (M): CB 31.642 31.642 32.746 -1.104 RESID 101 (M): H 7.226 7.226 7.239 -0.013 RESID 102 (L): N 121.624 121.624 119.623 2.001 RESID 102 (L): HA 3.696 3.696 4.047 -0.351 RESID 102 (L): C 178.566 178.566 178.921 -0.355 RESID 102 (L): CA 58.927 58.927 57.015 1.912 RESID 102 (L): CB 41.485 41.485 41.715 -0.230 RESID 102 (L): H 8.472 8.472 7.853 0.619 RESID 103 (R): N 117.111 117.111 118.302 -1.191 RESID 103 (R): HA 3.970 3.970 4.030 -0.060 RESID 103 (R): C 178.818 178.818 177.786 1.032 RESID 103 (R): CA 59.503 59.503 59.041 0.462 RESID 103 (R): CB 30.295 30.295 30.006 0.289 RESID 103 (R): H 7.932 7.932 8.512 -0.580 RESID 104 (K): N 114.172 114.172 115.077 -0.905 RESID 104 (K): HA 4.222 4.222 4.379 -0.157 RESID 104 (K): C 177.556 177.556 177.432 0.124 RESID 104 (K): CA 57.960 57.960 56.754 1.206 RESID 104 (K): CB 34.227 34.227 31.986 2.241 RESID 104 (K): H 7.157 7.157 8.104 -0.947 RESID 105 (N): N 114.145 114.145 116.852 -2.707 RESID 105 (N): HA 4.731 4.731 4.790 -0.059 RESID 105 (N): C 172.822 172.822 174.921 -2.099 RESID 105 (N): CA 54.843 54.843 54.305 0.538 RESID 105 (N): CB 42.645 42.645 40.690 1.955 RESID 105 (N): H 7.665 7.665 7.868 -0.203 RESID 106 (L): N 118.600 118.600 121.309 -2.709 RESID 106 (L): HA 4.671 4.671 4.701 -0.030 RESID 106 (L): C 175.658 175.658 175.545 0.113 RESID 106 (L): CA 54.158 54.158 54.072 0.086 RESID 106 (L): CB 43.565 43.565 43.249 0.315 RESID 106 (L): H 7.439 7.439 8.230 -0.791 RESID 107 (V): N 122.739 122.739 125.977 -3.238 RESID 107 (V): HA 4.208 4.208 4.019 0.189 RESID 107 (V): C 176.054 176.054 176.068 -0.014 RESID 107 (V): CA 62.216 62.216 62.150 0.066 RESID 107 (V): CB 33.580 33.580 32.172 1.408 RESID 107 (V): H 8.182 8.182 8.801 -0.619 RESID 108 (T): N 120.854 120.854 112.727 8.127 RESID 108 (T): HA 4.336 4.336 4.077 0.259 RESID 108 (T): C 174.216 174.216 175.170 -0.954 RESID 108 (T): CA 62.726 62.726 63.654 -0.927 RESID 108 (T): CB 70.080 70.080 69.068 1.012 RESID 108 (T): H 8.524 8.524 7.575 0.949 RESID 109 (L): N 125.529 125.529 123.480 2.049 RESID 109 (L): HA 4.352 4.352 4.123 0.229 RESID 109 (L): C 176.523 176.523 176.328 0.195 RESID 109 (L): CA 55.047 55.047 56.868 -1.821 RESID 109 (L): CB 42.590 42.590 41.732 0.858 RESID 109 (L): H 8.313 8.313 8.443 -0.130 RESID 110 (A): N 125.099 125.099 119.620 5.479 RESID 110 (A): HA 4.366 4.366 4.093 0.273 RESID 110 (A): C 176.847 176.847 176.934 -0.087 RESID 110 (A): CA 52.628 52.628 52.905 -0.277 RESID 110 (A): CB 19.706 19.706 18.210 1.496 RESID 110 (A): H 8.257 8.257 7.799 0.458 N HA C CA CB H RESID 25 (N): 4.980 0.415 0.818 -0.120 1.683 0.107 RESID 26 (Q): 1.944 -0.249 0.845 1.130 -0.030 0.390 RESID 27 (V): -2.322 0.339 -0.652 -0.479 1.663 0.929 RESID 28 (R): 0.536 0.204 -0.194 -0.928 3.351 0.538 RESID 29 (P): ----- 0.428 ----- -0.142 -0.448 ----- RESID 30 (K): 2.319 0.031 -1.066 1.463 0.534 0.127 RESID 31 (L): -2.188 -0.028 -2.369 0.284 0.170 -0.314 RESID 32 (P): ----- -0.072 ----- 0.559 0.215 ----- RESID 33 (L): -4.762 0.022 -0.946 -1.395 0.121 -0.893 RESID 34 (L): 1.551 -0.502 -1.225 0.316 0.923 -0.072 RESID 35 (K): -4.257 -0.208 1.212 0.610 0.508 -0.424 RESID 36 (I): 0.155 -0.462 -1.845 0.832 0.821 -0.722 RESID 37 (L): -2.999 -0.383 0.672 0.334 -1.626 -0.129 RESID 38 (H): 0.707 0.440 2.040 -1.127 0.997 0.232 RESID 39 (A): 1.649 0.034 0.305 0.514 -0.365 -0.367 RESID 40 (A): -0.914 0.082 -1.177 -0.190 0.817 -0.024 RESID 41 (G): -3.320 ----- 0.814 0.342 ----- 0.046 RESID 42 (A): 1.299 -0.052 -1.107 1.664 -0.005 -0.201 RESID 43 (Q): -3.959 -0.132 -0.118 -0.688 3.383 -0.065 RESID 44 (G): 0.542 ----- 1.175 -0.516 ----- 0.750 RESID 45 (E): -4.017 0.269 -0.878 0.536 1.909 -0.180 RESID 46 (M): -3.306 0.767 -0.238 -0.767 2.491 -0.353 RESID 47 (F): -0.570 -0.094 0.815 1.719 6.103 -0.179 RESID 48 (T): -1.176 0.403 0.758 0.586 0.203 -0.179 RESID 49 (V): -0.887 -0.185 0.781 1.450 -0.363 -0.064 RESID 50 (K): 2.547 -0.114 2.098 1.183 1.266 -0.238 RESID 51 (E): -0.833 0.040 0.178 0.895 1.378 0.339 RESID 52 (V): 0.420 -0.313 -0.357 1.948 0.303 -0.276 RESID 53 (M): -1.686 0.259 1.762 -1.074 0.791 0.288 RESID 54 (H): -1.195 -0.053 1.639 -0.069 1.139 0.793 RESID 55 (Y): -0.186 -0.338 -0.062 2.552 1.948 0.840 RESID 56 (L): 0.435 -0.073 -0.569 1.058 1.476 0.949 RESID 57 (G): -2.063 ----- -0.128 -0.062 ----- -0.338 RESID 58 (Q): -2.832 -0.190 -0.295 0.187 0.454 -0.335 RESID 59 (Y): -1.420 -0.406 -1.252 0.512 -0.022 0.334 RESID 60 (I): -2.984 -0.369 -0.276 -0.218 0.378 -1.220 RESID 61 (M): -3.716 0.179 2.353 -0.618 -1.122 -0.381 RESID 62 (V): 1.253 0.070 1.187 1.094 -0.203 0.625 RESID 63 (K): -1.032 -0.092 -0.967 0.415 -0.569 -0.265 RESID 64 (Q): 0.398 -0.220 0.541 0.546 0.839 -0.262 RESID 65 (L): -1.265 0.105 -0.527 0.299 -0.390 0.609 RESID 66 (Y): -1.945 0.276 -1.493 0.182 0.198 0.132 RESID 67 (D): 0.631 -0.294 -0.942 0.101 0.038 0.100 RESID 68 (Q): -0.483 -0.187 0.030 0.607 0.963 -0.195 RESID 69 (Q): -1.936 0.021 0.248 0.105 0.361 -0.036 RESID 70 (E): 3.355 0.016 0.225 -0.603 -0.618 0.652 RESID 71 (Q): -2.709 0.669 -1.601 1.361 -0.558 -0.478 RESID 72 (H): 0.182 -0.315 -0.944 0.959 1.471 0.024 RESID 73 (M): -1.953 -0.007 0.393 -1.010 -1.923 0.461 RESID 74 (V): -3.673 -0.242 0.882 0.588 -0.499 -0.144 RESID 75 (Y): 0.915 -0.368 -0.291 0.848 0.207 -0.732 RESID 76 (C): -3.464 0.168 -1.356 -2.878 1.695 -0.038 RESID 77 (G): 2.334 ----- -0.182 0.443 ----- 0.885 RESID 78 (G): -0.213 ----- -1.419 0.911 ----- 0.302 RESID 79 (D): -1.063 -0.284 0.399 -0.220 4.503 -0.024 RESID 80 (L): 3.418 -0.130 0.943 0.884 0.090 -0.487 RESID 81 (L): -1.107 -0.052 0.144 0.785 1.545 2.348 RESID 82 (G): -0.265 ----- 1.148 0.990 ----- -0.125 RESID 83 (E): -0.873 -0.105 0.414 0.298 -0.096 -0.597 RESID 84 (L): -2.094 -0.071 0.671 0.435 0.447 -0.387 RESID 85 (L): -1.492 -0.160 -0.363 -0.479 1.344 -0.133 RESID 86 (G): 2.952 ----- 0.156 0.944 ----- -0.235 RESID 87 (R): -4.779 -0.081 -0.216 0.697 2.582 -0.185 RESID 88 (Q): -4.930 -0.264 0.866 0.338 0.921 -0.101 RESID 89 (S): -2.034 0.586 0.196 -0.166 0.682 0.260 RESID 90 (F): 1.140 -0.242 -2.205 0.356 0.720 0.820 RESID 91 (S): -1.203 -0.020 1.493 0.271 -0.573 0.341 RESID 92 (V): -2.196 -0.150 -0.484 -1.036 -0.818 0.163 RESID 93 (K): -2.930 -0.351 1.136 0.939 -0.763 0.351 RESID 94 (D): -4.228 -0.105 -1.902 0.106 -0.586 -0.404 RESID 95 (P): ----- -0.212 ----- 0.127 -0.005 ----- RESID 96 (S): 1.934 0.074 -0.382 0.871 0.967 -0.393 RESID 97 (P): ----- 0.045 ----- 0.669 0.211 ----- RESID 98 (L): -1.296 -0.266 -0.979 -0.327 0.184 -0.598 RESID 99 (Y): -0.040 0.110 0.612 -0.671 -0.594 -0.297 RESID 100 (D): -0.339 -0.063 -0.337 0.440 0.280 -0.010 RESID 101 (M): 1.871 -0.312 3.024 1.524 -1.104 -0.013 RESID 102 (L): 2.001 -0.351 -0.355 1.912 -0.230 0.619 RESID 103 (R): -1.191 -0.060 1.032 0.462 0.289 -0.580 RESID 104 (K): -0.905 -0.157 0.124 1.206 2.241 -0.947 RESID 105 (N): -2.707 -0.059 -2.099 0.538 1.955 -0.203 RESID 106 (L): -2.709 -0.030 0.113 0.086 0.315 -0.791 RESID 107 (V): -3.238 0.189 -0.014 0.066 1.408 -0.619 RESID 108 (T): 8.127 0.259 -0.954 -0.927 1.012 0.949 RESID 109 (L): 2.049 0.229 0.195 -1.821 0.858 -0.130 RESID 110 (A): 5.479 0.273 -0.087 -0.277 1.496 0.458 DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 83 Average Difference: 0.648 +/- 2.461 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 94 Average Difference: 0.009 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 83 Average Difference: 0.004 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 87 Average Difference: -0.270 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 80 Average Difference: -0.664 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 83 Average Difference: -0.002 +/- 0.539 ppm