For BMRB entry 18485: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.417 -0.005 RESID 2 (A): C 177.283 177.283 176.820 0.463 RESID 2 (A): CA 52.284 52.284 51.976 0.308 RESID 2 (A): CB 19.504 19.504 19.635 -0.131 RESID 3 (M): N 121.052 121.052 124.272 -3.220 RESID 3 (M): HA 4.458 4.458 4.611 -0.153 RESID 3 (M): C 175.185 175.185 176.018 -0.833 RESID 3 (M): CA 56.001 56.001 55.230 0.771 RESID 3 (M): CB 34.282 34.282 32.871 1.411 RESID 3 (M): H 8.313 8.313 8.452 -0.139 RESID 4 (V): N 116.976 116.976 121.008 -4.032 RESID 4 (V): HA 4.642 4.642 4.708 -0.066 RESID 4 (V): C 176.976 176.976 177.139 -0.163 RESID 4 (V): CA 59.752 59.752 59.963 -0.211 RESID 4 (V): CB 34.878 34.878 34.145 0.733 RESID 4 (V): H 8.432 8.432 8.290 0.142 RESID 5 (K): N 123.795 123.795 122.804 0.991 RESID 5 (K): HA 3.586 3.586 4.116 -0.530 RESID 5 (K): C 178.205 178.205 178.450 -0.245 RESID 5 (K): CA 61.062 61.062 59.599 1.463 RESID 5 (K): CB 32.223 32.223 32.101 0.122 RESID 5 (K): H 8.725 8.725 8.817 -0.092 RESID 6 (K): N 117.559 117.559 118.514 -0.955 RESID 6 (K): HA 4.074 4.074 4.112 -0.038 RESID 6 (K): C 176.976 176.976 178.465 -1.489 RESID 6 (K): CA 59.019 59.019 59.198 -0.179 RESID 6 (K): CB 32.658 32.658 32.130 0.528 RESID 6 (K): H 8.395 8.395 8.439 -0.044 RESID 7 (D): N 116.710 116.710 119.990 -3.280 RESID 7 (D): HA 4.364 4.364 4.513 -0.149 RESID 7 (D): C 179.180 179.180 178.483 0.697 RESID 7 (D): CA 57.410 57.410 57.261 0.149 RESID 7 (D): CB 40.875 40.875 40.545 0.330 RESID 7 (D): H 7.415 7.415 8.090 -0.675 RESID 8 (I): N 120.990 120.990 120.359 0.631 RESID 8 (I): HA 3.277 3.277 3.542 -0.265 RESID 8 (I): C 177.537 177.537 177.646 -0.109 RESID 8 (I): CA 64.560 64.560 65.077 -0.517 RESID 8 (I): CB 37.069 37.069 37.394 -0.325 RESID 8 (I): H 7.302 7.302 7.248 0.054 RESID 9 (D): N 120.214 120.214 120.557 -0.343 RESID 9 (D): HA 4.207 4.207 4.492 -0.285 RESID 9 (D): C 178.564 178.564 178.482 0.082 RESID 9 (D): CA 58.008 58.008 57.637 0.371 RESID 9 (D): CB 41.882 41.882 41.072 0.810 RESID 9 (D): H 7.884 7.884 8.074 -0.190 RESID 10 (D): N 117.314 117.314 118.111 -0.797 RESID 10 (D): HA 4.324 4.324 4.540 -0.216 RESID 10 (D): C 179.340 179.340 178.538 0.802 RESID 10 (D): CA 57.186 57.186 57.164 0.022 RESID 10 (D): CB 39.913 39.913 41.239 -1.326 RESID 10 (D): H 8.856 8.856 8.241 0.615 RESID 11 (T): N 119.032 119.032 116.540 2.492 RESID 11 (T): HA 4.061 4.061 4.073 -0.012 RESID 11 (T): C 175.574 175.574 176.341 -0.767 RESID 11 (T): CA 67.210 67.210 66.814 0.396 RESID 11 (T): CB 68.319 68.319 68.833 -0.514 RESID 11 (T): H 7.670 7.670 7.869 -0.199 RESID 12 (I): N 122.228 122.228 121.503 0.725 RESID 12 (I): HA 3.639 3.639 3.732 -0.093 RESID 12 (I): C 177.455 177.455 177.599 -0.144 RESID 12 (I): CA 64.909 64.909 65.073 -0.164 RESID 12 (I): CB 37.578 37.578 37.681 -0.103 RESID 12 (I): H 8.303 8.303 8.413 -0.110 RESID 13 (K): N 114.462 114.462 117.703 -3.241 RESID 13 (K): HA 4.134 4.134 4.211 -0.077 RESID 13 (K): C 177.547 177.547 177.797 -0.250 RESID 13 (K): CA 58.400 58.400 58.104 0.296 RESID 13 (K): CB 33.006 33.006 32.322 0.684 RESID 13 (K): H 7.709 7.709 7.442 0.267 RESID 14 (S): N 112.642 112.642 114.125 -1.483 RESID 14 (S): HA 4.551 4.551 4.446 0.105 RESID 14 (S): C 174.532 174.532 175.134 -0.602 RESID 14 (S): CA 59.744 59.744 60.169 -0.425 RESID 14 (S): CB 65.009 65.009 64.148 0.861 RESID 14 (S): H 7.749 7.749 7.397 0.352 RESID 15 (E): N 121.266 121.266 120.775 0.491 RESID 15 (E): HA 4.564 4.564 4.418 0.146 RESID 15 (E): C 176.789 176.789 176.320 0.469 RESID 15 (E): CA 54.445 54.445 55.732 -1.287 RESID 15 (E): CB 30.326 30.326 31.495 -1.169 RESID 15 (E): H 8.101 8.101 8.064 0.037 RESID 16 (D): N 122.253 122.253 120.237 2.016 RESID 16 (D): HA 4.340 4.340 4.721 -0.381 RESID 16 (D): C 176.469 176.469 175.745 0.724 RESID 16 (D): CA 58.759 58.759 56.287 2.472 RESID 16 (D): CB 40.818 40.818 42.072 -1.254 RESID 16 (D): H 8.685 8.685 8.803 -0.118 RESID 17 (V): N 118.536 118.536 118.655 -0.119 RESID 17 (V): HA 4.915 4.915 4.954 -0.039 RESID 17 (V): C 174.452 174.452 174.367 0.085 RESID 17 (V): CA 61.903 61.903 61.221 0.682 RESID 17 (V): CB 34.377 34.377 34.923 -0.547 RESID 17 (V): H 8.547 8.547 7.654 0.893 RESID 18 (V): N 125.917 125.917 127.666 -1.749 RESID 18 (V): HA 5.255 5.255 5.199 0.056 RESID 18 (V): C 174.158 174.158 174.581 -0.423 RESID 18 (V): CA 60.102 60.102 60.739 -0.637 RESID 18 (V): CB 36.055 36.055 36.371 -0.316 RESID 18 (V): H 8.755 8.755 9.179 -0.424 RESID 19 (T): N 120.107 120.107 117.606 2.501 RESID 19 (T): HA 5.795 5.795 5.279 0.516 RESID 19 (T): C 171.126 171.126 172.805 -1.679 RESID 19 (T): CA 58.118 58.118 60.235 -2.117 RESID 19 (T): CB 72.547 72.547 71.709 0.838 RESID 19 (T): H 8.938 8.938 8.540 0.398 RESID 20 (F): N 125.287 125.287 125.696 -0.409 RESID 20 (F): HA 5.504 5.504 5.561 -0.057 RESID 20 (F): C 175.200 175.200 175.074 0.126 RESID 20 (F): CA 56.498 56.498 56.831 -0.333 RESID 20 (F): CB 41.661 41.661 41.162 0.499 RESID 20 (F): H 8.230 8.230 8.383 -0.153 RESID 21 (I): N 114.660 114.660 116.982 -2.322 RESID 21 (I): HA 4.812 4.812 4.884 -0.072 RESID 21 (I): C 173.918 173.918 174.374 -0.456 RESID 21 (I): CA 59.363 59.363 59.251 0.112 RESID 21 (I): CB 43.820 43.820 42.547 1.273 RESID 21 (I): H 9.042 9.042 9.291 -0.249 RESID 22 (K): N 117.197 117.197 123.318 -6.121 RESID 22 (K): HA 4.603 4.603 4.512 0.091 RESID 22 (K): C 175.935 175.935 175.722 0.213 RESID 22 (K): CA 56.698 56.698 55.896 0.802 RESID 22 (K): CB 33.193 33.193 31.325 1.868 RESID 22 (K): H 8.581 8.581 8.538 0.043 RESID 23 (G): N 117.108 117.108 107.886 9.222 RESID 23 (G): C 170.793 170.793 172.678 -1.885 RESID 23 (G): CA 44.637 44.637 44.668 -0.031 RESID 23 (G): H 9.178 9.178 7.652 1.526 RESID 24 (L): N 117.859 117.859 121.102 -3.243 RESID 24 (L): HA 4.860 4.860 4.503 0.357 RESID 24 (L): C 176.709 176.709 177.847 -1.138 RESID 24 (L): CA 51.950 51.950 53.533 -1.583 RESID 24 (L): CB 43.008 43.008 41.487 1.521 RESID 24 (L): H 7.162 7.162 8.468 -1.306 RESID 25 (P): HA 3.953 3.953 4.433 -0.480 RESID 25 (P): C 177.190 177.190 177.067 0.123 RESID 25 (P): CA 66.322 66.322 64.832 1.490 RESID 25 (P): CB 31.724 31.724 32.160 -0.436 RESID 26 (E): N 111.260 111.260 115.220 -3.960 RESID 26 (E): HA 4.205 4.205 4.273 -0.068 RESID 26 (E): C 176.429 176.429 176.435 -0.006 RESID 26 (E): CA 56.743 56.743 56.857 -0.114 RESID 26 (E): CB 28.698 28.698 29.669 -0.971 RESID 26 (E): H 8.807 8.807 8.525 0.282 RESID 27 (A): N 122.547 122.547 123.610 -1.063 RESID 27 (A): HA 4.587 4.587 4.686 -0.099 RESID 27 (A): C 172.342 172.342 174.774 -2.432 RESID 27 (A): CA 50.884 50.884 49.900 0.984 RESID 27 (A): CB 18.695 18.695 19.010 -0.315 RESID 27 (A): H 7.856 7.856 7.434 0.422 RESID 28 (P): HA 4.642 4.642 4.481 0.161 RESID 28 (P): C 178.512 178.512 176.414 2.098 RESID 28 (P): CA 63.106 63.106 62.778 0.328 RESID 28 (P): CB 32.065 32.065 32.674 -0.609 RESID 29 (M): N 119.426 119.426 119.601 -0.175 RESID 29 (M): HA 4.758 4.758 4.624 0.134 RESID 29 (M): C 175.374 175.374 175.917 -0.543 RESID 29 (M): CA 54.594 54.594 56.064 -1.470 RESID 29 (M): CB 33.036 33.036 33.071 -0.035 RESID 29 (M): H 8.828 8.828 8.779 0.049 RESID 30 (C): N 116.089 116.089 117.788 -1.699 RESID 30 (C): HA 4.852 4.852 4.661 0.191 RESID 30 (C): C 176.028 176.028 174.023 2.005 RESID 30 (C): CA 58.725 58.725 57.770 0.955 RESID 30 (C): CB 33.259 33.259 31.477 1.782 RESID 30 (C): H 7.455 7.455 7.535 -0.080 RESID 31 (A): HA 4.080 4.080 4.071 0.009 RESID 31 (A): C 180.222 180.222 178.312 1.910 RESID 31 (A): CA 54.694 54.694 54.475 0.219 RESID 31 (A): CB 18.681 18.681 18.541 0.140 RESID 32 (Y): N 121.972 121.972 117.009 4.963 RESID 32 (Y): HA 4.333 4.333 4.229 0.104 RESID 32 (Y): C 178.673 178.673 178.247 0.426 RESID 32 (Y): CA 59.929 59.929 60.989 -1.060 RESID 32 (Y): CB 37.037 37.037 37.467 -0.430 RESID 32 (Y): H 8.846 8.846 8.272 0.574 RESID 33 (S): N 125.375 125.375 115.142 10.233 RESID 33 (S): HA 4.013 4.013 4.210 -0.197 RESID 33 (S): C 174.906 174.906 176.213 -1.307 RESID 33 (S): CA 64.417 64.417 62.262 2.155 RESID 33 (S): CB 62.687 62.687 62.527 0.160 RESID 33 (S): H 10.272 10.272 7.706 2.566 RESID 34 (K): N 121.216 121.216 122.708 -1.492 RESID 34 (K): HA 3.853 3.853 3.976 -0.123 RESID 34 (K): C 177.083 177.083 178.764 -1.681 RESID 34 (K): CA 59.663 59.663 58.974 0.689 RESID 34 (K): CB 32.150 32.150 32.238 -0.088 RESID 34 (K): H 8.024 8.024 7.804 0.220 RESID 35 (R): N 117.269 117.269 119.056 -1.787 RESID 35 (R): HA 4.149 4.149 4.112 0.037 RESID 35 (R): C 178.058 178.058 178.917 -0.859 RESID 35 (R): CA 58.976 58.976 58.258 0.718 RESID 35 (R): CB 29.712 29.712 29.867 -0.155 RESID 35 (R): H 7.559 7.559 8.277 -0.718 RESID 36 (M): N 117.954 117.954 119.731 -1.777 RESID 36 (M): HA 4.068 4.068 4.107 -0.039 RESID 36 (M): C 176.963 176.963 177.771 -0.808 RESID 36 (M): CA 58.195 58.195 59.450 -1.254 RESID 36 (M): CB 31.742 31.742 32.823 -1.081 RESID 36 (M): H 8.027 8.027 8.074 -0.047 RESID 37 (I): N 118.650 118.650 119.142 -0.492 RESID 37 (I): HA 3.520 3.520 3.470 0.050 RESID 37 (I): C 177.631 177.631 177.878 -0.247 RESID 37 (I): CA 61.873 61.873 63.858 -1.985 RESID 37 (I): CB 35.172 35.172 36.432 -1.260 RESID 37 (I): H 7.825 7.825 7.829 -0.004 RESID 38 (D): N 119.229 119.229 119.697 -0.468 RESID 38 (D): HA 4.330 4.330 4.375 -0.045 RESID 38 (D): C 180.208 180.208 178.719 1.489 RESID 38 (D): CA 57.530 57.530 57.688 -0.158 RESID 38 (D): CB 39.970 39.970 40.747 -0.777 RESID 38 (D): H 8.629 8.629 8.208 0.421 RESID 39 (V): N 121.475 121.475 120.350 1.125 RESID 39 (V): HA 3.575 3.575 3.705 -0.130 RESID 39 (V): C 177.056 177.056 177.608 -0.552 RESID 39 (V): CA 66.810 66.810 66.001 0.809 RESID 39 (V): CB 31.495 31.495 31.798 -0.303 RESID 39 (V): H 7.879 7.879 7.370 0.509 RESID 40 (L): N 118.145 118.145 119.329 -1.184 RESID 40 (L): HA 3.774 3.774 3.817 -0.043 RESID 40 (L): C 179.794 179.794 178.916 0.878 RESID 40 (L): CA 58.164 58.164 58.034 0.130 RESID 40 (L): CB 40.597 40.597 40.823 -0.226 RESID 40 (L): H 7.574 7.574 7.425 0.149 RESID 41 (E): N 116.305 116.305 119.117 -2.812 RESID 41 (E): HA 4.297 4.297 4.174 0.123 RESID 41 (E): C 181.117 181.117 179.565 1.552 RESID 41 (E): CA 58.552 58.552 59.340 -0.788 RESID 41 (E): CB 29.121 29.121 29.694 -0.573 RESID 41 (E): H 8.871 8.871 8.689 0.182 RESID 42 (A): N 124.797 124.797 122.503 2.294 RESID 42 (A): HA 4.165 4.165 4.169 -0.004 RESID 42 (A): C 180.275 180.275 178.946 1.329 RESID 42 (A): CA 54.980 54.980 54.620 0.360 RESID 42 (A): CB 17.659 17.659 18.634 -0.975 RESID 42 (A): H 8.285 8.285 8.102 0.183 RESID 43 (L): N 115.767 115.767 115.763 0.004 RESID 43 (L): HA 4.249 4.249 4.317 -0.068 RESID 43 (L): C 177.177 177.177 176.763 0.414 RESID 43 (L): CA 55.406 55.406 54.362 1.044 RESID 43 (L): CB 43.483 43.483 41.881 1.602 RESID 43 (L): H 7.528 7.528 7.628 -0.100 RESID 44 (G): N 108.593 108.593 107.221 1.372 RESID 44 (G): C 175.011 175.011 174.658 0.353 RESID 44 (G): CA 46.341 46.341 45.320 1.021 RESID 44 (G): H 7.927 7.927 7.636 0.291 RESID 45 (L): N 117.269 117.269 118.546 -1.277 RESID 45 (L): HA 4.452 4.452 4.931 -0.479 RESID 45 (L): C 176.976 176.976 177.103 -0.127 RESID 45 (L): CA 54.400 54.400 53.652 0.748 RESID 45 (L): CB 42.716 42.716 43.064 -0.348 RESID 45 (L): H 7.482 7.482 7.986 -0.504 RESID 46 (E): N 121.177 121.177 121.048 0.129 RESID 46 (E): HA 4.463 4.463 4.412 0.051 RESID 46 (E): C 176.135 176.135 174.802 1.333 RESID 46 (E): CA 55.524 55.524 55.420 0.104 RESID 46 (E): CB 30.233 30.233 31.476 -1.243 RESID 46 (E): H 8.250 8.250 8.755 -0.505 RESID 47 (Y): N 119.617 119.617 118.833 0.784 RESID 47 (Y): HA 5.298 5.298 5.228 0.070 RESID 47 (Y): C 173.798 173.798 174.553 -0.755 RESID 47 (Y): CA 55.824 55.824 55.567 0.257 RESID 47 (Y): CB 41.071 41.071 40.021 1.050 RESID 47 (Y): H 7.874 7.874 7.689 0.185 RESID 48 (T): N 117.577 117.577 118.728 -1.151 RESID 48 (T): HA 4.266 4.266 4.427 -0.161 RESID 48 (T): C 171.941 171.941 173.030 -1.089 RESID 48 (T): CA 62.299 62.299 61.666 0.633 RESID 48 (T): CB 70.899 70.899 70.132 0.767 RESID 48 (T): H 8.549 8.549 8.391 0.158 RESID 49 (S): N 121.488 121.488 121.948 -0.460 RESID 49 (S): HA 5.516 5.516 4.839 0.677 RESID 49 (S): C 173.691 173.691 173.418 0.273 RESID 49 (S): CA 55.758 55.758 57.073 -1.315 RESID 49 (S): CB 66.386 66.386 64.205 2.181 RESID 49 (S): H 8.536 8.536 8.548 -0.012 RESID 50 (F): N 124.791 124.791 126.873 -2.082 RESID 50 (F): HA 4.715 4.715 4.564 0.151 RESID 50 (F): C 173.608 173.608 174.579 -0.971 RESID 50 (F): CA 57.339 57.339 56.870 0.470 RESID 50 (F): CB 43.529 43.529 40.537 2.992 RESID 50 (F): H 8.627 8.627 9.064 -0.437 RESID 51 (D): N 120.606 120.606 124.893 -4.287 RESID 51 (D): HA 5.370 5.370 5.411 -0.041 RESID 51 (D): C 178.779 178.779 177.454 1.325 RESID 51 (D): CA 52.234 52.234 53.134 -0.900 RESID 51 (D): CB 42.175 42.175 41.421 0.754 RESID 51 (D): H 8.415 8.415 8.792 -0.377 RESID 52 (V): N 119.623 119.623 117.045 2.578 RESID 52 (V): HA 4.106 4.106 4.049 0.057 RESID 52 (V): C 176.682 176.682 177.598 -0.916 RESID 52 (V): CA 63.327 63.327 64.698 -1.371 RESID 52 (V): CB 31.774 31.774 32.139 -0.365 RESID 52 (V): H 9.307 9.307 8.152 1.155 RESID 53 (L): N 118.392 118.392 119.312 -0.920 RESID 53 (L): HA 4.258 4.258 4.215 0.043 RESID 53 (L): C 179.153 179.153 177.427 1.726 RESID 53 (L): CA 55.763 55.763 56.196 -0.433 RESID 53 (L): CB 41.035 41.035 41.717 -0.682 RESID 53 (L): H 9.008 9.008 8.348 0.660 RESID 54 (A): N 119.577 119.577 117.946 1.631 RESID 54 (A): HA 4.240 4.240 4.324 -0.084 RESID 54 (A): C 177.657 177.657 176.898 0.759 RESID 54 (A): CA 53.388 53.388 52.251 1.137 RESID 54 (A): CB 20.119 20.119 20.094 0.025 RESID 54 (A): H 7.304 7.304 7.677 -0.373 RESID 55 (H): N 114.383 114.383 116.935 -2.552 RESID 55 (H): HA 5.124 5.124 4.804 0.320 RESID 55 (H): C 174.238 174.238 172.995 1.243 RESID 55 (H): CA 54.094 54.094 54.729 -0.635 RESID 55 (H): CB 33.789 33.789 32.435 1.354 RESID 55 (H): H 6.894 6.894 7.664 -0.770 RESID 56 (P): HA 4.326 4.326 4.366 -0.040 RESID 56 (P): CA 65.262 65.262 65.345 -0.083 RESID 56 (P): CB 32.041 32.041 32.636 -0.595 RESID 57 (V): HA 3.987 3.987 3.706 0.281 RESID 57 (V): C 177.804 177.804 178.225 -0.421 RESID 57 (V): CA 65.327 65.327 66.310 -0.983 RESID 57 (V): CB 31.221 31.221 31.690 -0.469 RESID 57 (V): H 9.778 9.778 7.925 1.853 RESID 58 (V): N 120.641 120.641 119.224 1.417 RESID 58 (V): HA 3.532 3.532 3.647 -0.115 RESID 58 (V): C 177.270 177.270 177.559 -0.289 RESID 58 (V): CA 65.910 65.910 66.474 -0.564 RESID 58 (V): CB 31.422 31.422 31.662 -0.240 RESID 58 (V): H 7.540 7.540 7.662 -0.122 RESID 59 (R): N 118.263 118.263 119.027 -0.764 RESID 59 (R): HA 3.914 3.914 4.059 -0.145 RESID 59 (R): C 178.579 178.579 178.541 0.038 RESID 59 (R): CA 59.979 59.979 59.387 0.592 RESID 59 (R): CB 29.952 29.952 29.541 0.411 RESID 59 (R): H 7.536 7.536 7.776 -0.240 RESID 60 (S): N 113.091 113.091 116.164 -3.073 RESID 60 (S): HA 4.161 4.161 4.179 -0.018 RESID 60 (S): C 175.761 175.761 176.249 -0.488 RESID 60 (S): CA 61.435 61.435 61.383 0.052 RESID 60 (S): CB 62.721 62.721 63.231 -0.510 RESID 60 (S): H 8.204 8.204 8.506 -0.302 RESID 61 (Y): N 123.436 123.436 123.279 0.157 RESID 61 (Y): HA 3.882 3.882 4.085 -0.203 RESID 61 (Y): C 177.731 177.731 177.374 0.357 RESID 61 (Y): CA 62.028 62.028 61.819 0.209 RESID 61 (Y): CB 39.155 39.155 38.332 0.823 RESID 61 (Y): H 8.024 8.024 8.064 -0.040 RESID 62 (V): N 115.253 115.253 117.740 -2.487 RESID 62 (V): HA 3.529 3.529 3.363 0.166 RESID 62 (V): C 176.990 176.990 177.398 -0.408 RESID 62 (V): CA 65.224 65.224 66.591 -1.367 RESID 62 (V): CB 31.436 31.436 31.227 0.209 RESID 62 (V): H 7.754 7.754 7.928 -0.174 RESID 63 (K): N 117.543 117.543 118.451 -0.908 RESID 63 (K): HA 4.029 4.029 3.938 0.091 RESID 63 (K): C 177.549 177.549 179.004 -1.455 RESID 63 (K): CA 58.327 58.327 58.915 -0.588 RESID 63 (K): CB 32.761 32.761 32.348 0.413 RESID 63 (K): H 7.367 7.367 7.496 -0.129 RESID 64 (E): N 116.093 116.093 115.969 0.124 RESID 64 (E): HA 4.114 4.114 4.205 -0.091 RESID 64 (E): C 177.547 177.547 178.302 -0.755 RESID 64 (E): CA 57.505 57.505 58.185 -0.680 RESID 64 (E): CB 30.377 30.377 30.519 -0.142 RESID 64 (E): H 7.701 7.701 7.956 -0.255 RESID 65 (V): N 116.739 116.739 116.075 0.664 RESID 65 (V): HA 3.835 3.835 4.086 -0.251 RESID 65 (V): C 176.335 176.335 176.650 -0.315 RESID 65 (V): CA 63.496 63.496 63.128 0.368 RESID 65 (V): CB 32.243 32.243 33.113 -0.870 RESID 65 (V): H 7.608 7.608 7.809 -0.201 RESID 66 (S): N 114.353 114.353 116.766 -2.413 RESID 66 (S): HA 4.230 4.230 4.558 -0.328 RESID 66 (S): C 174.345 174.345 173.986 0.359 RESID 66 (S): CA 58.038 58.038 58.192 -0.154 RESID 66 (S): CB 63.898 63.898 62.184 1.714 RESID 66 (S): H 7.526 7.526 7.607 -0.081 RESID 67 (E): N 121.681 121.681 120.774 0.907 RESID 67 (E): HA 3.865 3.865 4.068 -0.203 RESID 67 (E): C 175.748 175.748 176.615 -0.867 RESID 67 (E): CA 57.845 57.845 56.823 1.022 RESID 67 (E): CB 29.380 29.380 29.641 -0.261 RESID 67 (E): H 7.966 7.966 7.682 0.284 RESID 68 (W): N 119.264 119.264 121.523 -2.259 RESID 68 (W): HA 4.935 4.935 4.458 0.477 RESID 68 (W): CA 53.856 53.856 54.986 -1.130 RESID 68 (W): CB 30.717 30.717 29.237 1.480 RESID 68 (W): H 7.633 7.633 7.558 0.075 RESID 69 (P): HA 4.442 4.442 4.276 0.166 RESID 69 (P): C 176.375 176.375 176.430 -0.055 RESID 69 (P): CA 63.567 63.567 63.821 -0.253 RESID 69 (P): CB 31.513 31.513 31.550 -0.037 RESID 70 (T): N 114.312 114.312 115.812 -1.500 RESID 70 (T): HA 4.344 4.344 4.319 0.025 RESID 70 (T): C 172.275 172.275 174.078 -1.803 RESID 70 (T): CA 61.465 61.465 63.325 -1.860 RESID 70 (T): CB 70.433 70.433 69.948 0.485 RESID 70 (T): H 7.162 7.162 7.614 -0.452 RESID 71 (I): N 123.770 123.770 123.389 0.381 RESID 71 (I): HA 4.502 4.502 4.546 -0.044 RESID 71 (I): C 175.106 175.106 174.851 0.255 RESID 71 (I): CA 55.755 55.755 57.125 -1.370 RESID 71 (I): CB 40.077 40.077 38.573 1.504 RESID 71 (I): H 8.398 8.398 8.279 0.119 RESID 72 (P): HA 5.558 5.558 4.935 0.623 RESID 72 (P): C 175.507 175.507 175.760 -0.253 RESID 72 (P): CA 62.438 62.438 62.362 0.076 RESID 72 (P): CB 37.656 37.656 33.161 4.495 RESID 73 (Q): N 112.013 112.013 116.407 -4.394 RESID 73 (Q): HA 5.092 5.092 5.281 -0.189 RESID 73 (Q): C 174.559 174.559 174.890 -0.331 RESID 73 (Q): CA 55.529 55.529 54.937 0.592 RESID 73 (Q): CB 34.440 34.440 33.451 0.989 RESID 73 (Q): H 8.521 8.521 8.387 0.134 RESID 74 (L): N 124.684 124.684 122.420 2.264 RESID 74 (L): HA 5.332 5.332 5.070 0.262 RESID 74 (L): C 172.761 172.761 174.694 -1.933 RESID 74 (L): CA 54.555 54.555 53.737 0.818 RESID 74 (L): CB 47.043 47.043 45.438 1.605 RESID 74 (L): H 8.266 8.266 8.900 -0.634 RESID 75 (F): N 126.827 126.827 124.003 2.824 RESID 75 (F): HA 5.243 5.243 5.564 -0.321 RESID 75 (F): C 174.813 174.813 174.874 -0.061 RESID 75 (F): CA 57.068 57.068 56.561 0.507 RESID 75 (F): CB 42.649 42.649 43.353 -0.704 RESID 75 (F): H 9.692 9.692 9.175 0.517 RESID 76 (I): N 118.421 118.421 122.634 -4.213 RESID 76 (I): HA 5.103 5.103 5.022 0.081 RESID 76 (I): C 176.242 176.242 176.415 -0.173 RESID 76 (I): CA 59.193 59.193 58.873 0.320 RESID 76 (I): CB 40.525 40.525 40.126 0.399 RESID 76 (I): H 8.612 8.612 9.172 -0.560 RESID 77 (K): N 129.856 129.856 125.866 3.990 RESID 77 (K): HA 4.192 4.192 3.919 0.273 RESID 77 (K): C 175.887 175.887 176.136 -0.249 RESID 77 (K): CA 56.601 56.601 57.153 -0.552 RESID 77 (K): CB 30.599 30.599 29.282 1.317 RESID 77 (K): H 10.357 10.357 9.214 1.143 RESID 78 (A): N 114.323 114.323 116.384 -2.061 RESID 78 (A): HA 3.838 3.838 4.230 -0.392 RESID 78 (A): C 175.949 175.949 176.452 -0.503 RESID 78 (A): CA 53.518 53.518 53.558 -0.040 RESID 78 (A): CB 18.235 18.235 18.052 0.183 RESID 78 (A): H 9.554 9.554 8.534 1.020 RESID 79 (E): N 120.498 120.498 118.424 2.074 RESID 79 (E): HA 4.764 4.764 4.814 -0.050 RESID 79 (E): C 175.200 175.200 174.739 0.461 RESID 79 (E): CA 54.771 54.771 54.331 0.440 RESID 79 (E): CB 32.002 32.002 33.070 -1.068 RESID 79 (E): H 8.219 8.219 7.945 0.274 RESID 80 (F): N 125.962 125.962 125.169 0.793 RESID 80 (F): HA 3.392 3.392 3.698 -0.306 RESID 80 (F): C 175.280 175.280 174.665 0.615 RESID 80 (F): CA 58.259 58.259 58.323 -0.064 RESID 80 (F): CB 38.548 38.548 38.993 -0.445 RESID 80 (F): H 8.935 8.935 8.753 0.182 RESID 81 (V): N 128.637 128.637 126.599 2.038 RESID 81 (V): HA 3.769 3.769 3.749 0.020 RESID 81 (V): C 174.733 174.733 175.150 -0.417 RESID 81 (V): CA 63.039 63.039 62.102 0.937 RESID 81 (V): CB 32.638 32.638 33.028 -0.390 RESID 81 (V): H 8.288 8.288 7.975 0.313 RESID 82 (G): N 100.310 100.310 104.429 -4.119 RESID 82 (G): C 172.515 172.515 172.231 0.284 RESID 82 (G): CA 45.220 45.220 44.558 0.662 RESID 82 (G): H 5.816 5.816 6.400 -0.584 RESID 83 (G): N 104.342 104.342 106.561 -2.219 RESID 83 (G): C 173.758 173.758 175.115 -1.357 RESID 83 (G): CA 43.823 43.823 43.777 0.046 RESID 83 (G): H 7.401 7.401 8.243 -0.842 RESID 84 (L): N 118.350 118.350 121.856 -3.506 RESID 84 (L): HA 3.781 3.781 4.142 -0.361 RESID 84 (L): C 178.245 178.245 178.314 -0.069 RESID 84 (L): CA 58.254 58.254 57.483 0.771 RESID 84 (L): CB 42.602 42.602 41.739 0.863 RESID 84 (L): H 8.807 8.807 8.364 0.443 RESID 85 (D): N 118.373 118.373 117.598 0.775 RESID 85 (D): HA 4.266 4.266 4.411 -0.145 RESID 85 (D): C 178.296 178.296 178.004 0.292 RESID 85 (D): CA 57.612 57.612 57.169 0.443 RESID 85 (D): CB 39.499 39.499 40.461 -0.962 RESID 85 (D): H 8.697 8.697 8.697 -0.000 RESID 86 (I): N 120.495 120.495 117.553 2.942 RESID 86 (I): HA 3.846 3.846 4.127 -0.281 RESID 86 (I): C 177.657 177.657 177.718 -0.061 RESID 86 (I): CA 62.858 62.858 60.809 2.049 RESID 86 (I): CB 37.513 37.513 38.078 -0.565 RESID 86 (I): H 7.605 7.605 7.386 0.219 RESID 87 (V): N 120.596 120.596 117.805 2.791 RESID 87 (V): HA 3.307 3.307 3.621 -0.314 RESID 87 (V): C 177.629 177.629 177.454 0.175 RESID 87 (V): CA 67.711 67.711 66.697 1.014 RESID 87 (V): CB 31.665 31.665 30.751 0.914 RESID 87 (V): H 7.934 7.934 7.576 0.358 RESID 88 (T): N 112.971 112.971 111.604 1.367 RESID 88 (T): HA 3.822 3.822 3.953 -0.131 RESID 88 (T): C 176.896 176.896 176.377 0.519 RESID 88 (T): CA 66.898 66.898 66.134 0.764 RESID 88 (T): CB 68.370 68.370 68.524 -0.154 RESID 88 (T): H 8.719 8.719 7.759 0.960 RESID 89 (K): N 123.633 123.633 121.816 1.817 RESID 89 (K): HA 4.149 4.149 4.202 -0.053 RESID 89 (K): C 179.648 179.648 179.146 0.502 RESID 89 (K): CA 59.626 59.626 58.523 1.103 RESID 89 (K): CB 32.088 32.088 31.816 0.272 RESID 89 (K): H 7.568 7.568 7.631 -0.063 RESID 90 (M): N 118.147 118.147 118.599 -0.452 RESID 90 (M): HA 4.333 4.333 4.146 0.187 RESID 90 (M): C 179.634 179.634 179.010 0.624 RESID 90 (M): CA 58.590 58.590 59.137 -0.547 RESID 90 (M): CB 34.033 34.033 32.344 1.689 RESID 90 (M): H 8.520 8.520 7.629 0.891 RESID 91 (L): N 124.789 124.789 121.194 3.595 RESID 91 (L): HA 4.200 4.200 3.927 0.273 RESID 91 (L): C 179.696 179.696 179.184 0.512 RESID 91 (L): CA 58.081 58.081 57.844 0.237 RESID 91 (L): CB 41.861 41.861 41.787 0.074 RESID 91 (L): H 8.792 8.792 7.949 0.843 RESID 92 (E): N 118.965 118.965 119.574 -0.609 RESID 92 (E): HA 4.017 4.017 3.959 0.058 RESID 92 (E): C 178.352 178.352 178.520 -0.168 RESID 92 (E): CA 59.078 59.078 59.129 -0.051 RESID 92 (E): CB 29.691 29.691 29.603 0.088 RESID 92 (E): H 7.999 7.999 8.460 -0.461 RESID 93 (S): N 111.381 111.381 111.943 -0.562 RESID 93 (S): HA 4.406 4.406 4.294 0.112 RESID 93 (S): C 175.948 175.948 175.304 0.644 RESID 93 (S): CA 59.192 59.192 59.077 0.115 RESID 93 (S): CB 64.227 64.227 63.727 0.500 RESID 93 (S): H 8.270 8.270 8.027 0.243 RESID 94 (G): N 109.172 109.172 108.838 0.334 RESID 94 (G): C 174.906 174.906 175.532 -0.626 RESID 94 (G): CA 45.383 45.383 45.967 -0.584 RESID 94 (G): H 7.406 7.406 7.567 -0.161 RESID 95 (D): N 122.640 122.640 122.301 0.339 RESID 95 (D): HA 4.479 4.479 4.466 0.013 RESID 95 (D): C 178.486 178.486 177.953 0.533 RESID 95 (D): CA 57.251 57.251 57.002 0.249 RESID 95 (D): CB 41.370 41.370 40.666 0.704 RESID 95 (D): H 8.337 8.337 7.880 0.457 RESID 96 (L): N 122.329 122.329 120.416 1.913 RESID 96 (L): HA 4.081 4.081 4.066 0.015 RESID 96 (L): C 177.070 177.070 178.300 -1.230 RESID 96 (L): CA 57.960 57.960 57.842 0.118 RESID 96 (L): CB 40.902 40.902 41.929 -1.027 RESID 96 (L): H 7.992 7.992 7.701 0.291 RESID 97 (K): N 118.159 118.159 118.263 -0.104 RESID 97 (K): HA 3.921 3.921 3.920 0.001 RESID 97 (K): C 178.245 178.245 178.889 -0.644 RESID 97 (K): CA 60.100 60.100 59.804 0.296 RESID 97 (K): CB 31.928 31.928 31.840 0.088 RESID 97 (K): H 8.254 8.254 8.338 -0.084 RESID 98 (K): N 117.677 117.677 119.850 -2.173 RESID 98 (K): HA 3.937 3.937 3.969 -0.032 RESID 98 (K): C 177.471 177.471 178.623 -1.152 RESID 98 (K): CA 59.930 59.930 59.647 0.283 RESID 98 (K): CB 32.740 32.740 32.336 0.404 RESID 98 (K): H 7.388 7.388 8.121 -0.733 RESID 99 (M): N 119.426 119.426 119.373 0.053 RESID 99 (M): HA 4.138 4.138 4.144 -0.006 RESID 99 (M): C 178.018 178.018 178.469 -0.451 RESID 99 (M): CA 59.151 59.151 58.872 0.279 RESID 99 (M): CB 32.550 32.550 32.689 -0.139 RESID 99 (M): H 7.934 7.934 7.854 0.080 RESID 100 (L): N 118.006 118.006 119.190 -1.184 RESID 100 (L): HA 3.791 3.791 3.835 -0.044 RESID 100 (L): C 178.592 178.592 178.915 -0.323 RESID 100 (L): CA 58.602 58.602 58.265 0.337 RESID 100 (L): CB 40.700 40.700 41.354 -0.654 RESID 100 (L): H 8.131 8.131 8.268 -0.137 RESID 101 (R): N 118.551 118.551 118.618 -0.067 RESID 101 (R): HA 4.126 4.126 3.999 0.127 RESID 101 (R): C 181.117 181.117 178.367 2.750 RESID 101 (R): CA 59.277 59.277 59.045 0.232 RESID 101 (R): CB 29.792 29.792 29.698 0.094 RESID 101 (R): H 8.045 8.045 8.294 -0.249 RESID 102 (D): N 122.544 122.544 120.012 2.532 RESID 102 (D): HA 4.405 4.405 4.534 -0.129 RESID 102 (D): C 178.405 178.405 178.223 0.182 RESID 102 (D): CA 57.302 57.302 56.573 0.729 RESID 102 (D): CB 40.313 40.313 40.993 -0.680 RESID 102 (D): H 8.828 8.828 8.040 0.788 RESID 103 (K): N 116.177 116.177 117.124 -0.947 RESID 103 (K): HA 4.396 4.396 4.439 -0.043 RESID 103 (K): C 176.282 176.282 176.799 -0.517 RESID 103 (K): CA 55.324 55.324 55.164 0.160 RESID 103 (K): CB 32.715 32.715 33.038 -0.323 RESID 103 (K): H 7.847 7.847 8.073 -0.226 RESID 104 (G): N 108.597 108.597 107.417 1.180 RESID 104 (G): C 174.450 174.450 174.680 -0.230 RESID 104 (G): CA 46.323 46.323 45.277 1.046 RESID 104 (G): H 7.930 7.930 7.654 0.276 RESID 105 (I): N 123.232 123.232 119.832 3.400 RESID 105 (I): HA 4.109 4.109 4.275 -0.166 RESID 105 (I): C 175.374 175.374 176.241 -0.867 RESID 105 (I): CA 60.643 60.643 60.162 0.481 RESID 105 (I): CB 38.688 38.688 38.971 -0.283 RESID 105 (I): H 8.323 8.323 8.068 0.255 RESID 106 (T): N 123.522 123.522 120.952 2.570 RESID 106 (T): HA 4.155 4.155 4.324 -0.169 RESID 106 (T): C 173.223 173.223 173.732 -0.509 RESID 106 (T): CA 63.189 63.189 63.312 -0.123 RESID 106 (T): CB 69.242 69.242 68.863 0.379 RESID 106 (T): H 8.521 8.521 8.467 0.054 RESID 107 (C): N 120.688 120.688 122.926 -2.238 RESID 107 (C): HA 4.867 4.867 5.297 -0.430 RESID 107 (C): C 173.798 173.798 173.247 0.551 RESID 107 (C): CA 56.552 56.552 56.265 0.287 RESID 107 (C): CB 30.462 30.462 31.270 -0.808 RESID 107 (C): H 8.247 8.247 8.229 0.018 RESID 108 (R): N 122.349 122.349 121.016 1.333 RESID 108 (R): HA 4.291 4.291 4.289 0.002 RESID 108 (R): C 175.547 175.547 175.652 -0.105 RESID 108 (R): CA 56.300 56.300 56.532 -0.232 RESID 108 (R): CB 31.276 31.276 30.942 0.334 RESID 108 (R): H 8.512 8.512 8.580 -0.068 RESID 109 (D): N 121.453 121.453 120.196 1.257 RESID 109 (D): HA 4.625 4.625 4.459 0.166 RESID 109 (D): C 174.973 174.973 177.129 -2.156 RESID 109 (D): CA 54.239 54.239 55.142 -0.903 RESID 109 (D): CB 40.956 40.956 40.484 0.472 RESID 109 (D): H 8.399 8.399 8.426 -0.027 N HA C CA CB H RESID 3 (M): -3.220 -0.153 -0.833 0.771 1.411 -0.139 RESID 4 (V): -4.032 -0.066 -0.163 -0.211 0.733 0.142 RESID 5 (K): 0.991 -0.530 -0.245 1.463 0.122 -0.092 RESID 6 (K): -0.955 -0.038 -1.489 -0.179 0.528 -0.044 RESID 7 (D): -3.280 -0.149 0.697 0.149 0.330 -0.675 RESID 8 (I): 0.631 -0.265 -0.109 -0.517 -0.325 0.054 RESID 9 (D): -0.343 -0.285 0.082 0.371 0.810 -0.190 RESID 10 (D): -0.797 -0.216 0.802 0.022 -1.326 0.615 RESID 11 (T): 2.492 -0.012 -0.767 0.396 -0.514 -0.199 RESID 12 (I): 0.725 -0.093 -0.144 -0.164 -0.103 -0.110 RESID 13 (K): -3.241 -0.077 -0.250 0.296 0.684 0.267 RESID 14 (S): -1.483 0.105 -0.602 -0.425 0.861 0.352 RESID 15 (E): 0.491 0.146 0.469 -1.287 -1.169 0.037 RESID 16 (D): 2.016 -0.381 0.724 2.472 -1.254 -0.118 RESID 17 (V): -0.119 -0.039 0.085 0.682 -0.547 0.893 RESID 18 (V): -1.749 0.056 -0.423 -0.637 -0.316 -0.424 RESID 19 (T): 2.501 0.516 -1.679 -2.117 0.838 0.398 RESID 20 (F): -0.409 -0.057 0.126 -0.333 0.499 -0.153 RESID 21 (I): -2.322 -0.072 -0.456 0.112 1.273 -0.249 RESID 22 (K): -6.121 0.091 0.213 0.802 1.868 0.043 RESID 23 (G): 9.222 ----- -1.885 -0.031 ----- 1.526 RESID 24 (L): -3.243 0.357 -1.138 -1.583 1.521 -1.306 RESID 25 (P): ----- -0.480 0.123 1.490 -0.436 ----- RESID 26 (E): -3.960 -0.068 -0.006 -0.114 -0.971 0.282 RESID 27 (A): -1.063 -0.099 -2.432 0.984 -0.315 0.422 RESID 28 (P): ----- 0.161 2.098 0.328 -0.609 ----- RESID 29 (M): -0.175 0.134 -0.543 -1.470 -0.035 0.049 RESID 30 (C): -1.699 0.191 2.005 0.955 1.782 -0.080 RESID 31 (A): ----- 0.009 1.910 0.219 0.140 ----- RESID 32 (Y): 4.963 0.104 0.426 -1.060 -0.430 0.574 RESID 33 (S): 10.233 -0.197 -1.307 2.155 0.160 2.566 RESID 34 (K): -1.492 -0.123 -1.681 0.689 -0.088 0.220 RESID 35 (R): -1.787 0.037 -0.859 0.718 -0.155 -0.718 RESID 36 (M): -1.777 -0.039 -0.808 -1.254 -1.081 -0.047 RESID 37 (I): -0.492 0.050 -0.247 -1.985 -1.260 -0.004 RESID 38 (D): -0.468 -0.045 1.489 -0.158 -0.777 0.421 RESID 39 (V): 1.125 -0.130 -0.552 0.809 -0.303 0.509 RESID 40 (L): -1.184 -0.043 0.878 0.130 -0.226 0.149 RESID 41 (E): -2.812 0.123 1.552 -0.788 -0.573 0.182 RESID 42 (A): 2.294 -0.004 1.329 0.360 -0.975 0.183 RESID 43 (L): 0.004 -0.068 0.414 1.044 1.602 -0.100 RESID 44 (G): 1.372 ----- 0.353 1.021 ----- 0.291 RESID 45 (L): -1.277 -0.479 -0.127 0.748 -0.348 -0.504 RESID 46 (E): 0.129 0.051 1.333 0.104 -1.243 -0.505 RESID 47 (Y): 0.784 0.070 -0.755 0.257 1.050 0.185 RESID 48 (T): -1.151 -0.161 -1.089 0.633 0.767 0.158 RESID 49 (S): -0.460 0.677 0.273 -1.315 2.181 -0.012 RESID 50 (F): -2.082 0.151 -0.971 0.470 2.992 -0.437 RESID 51 (D): -4.287 -0.041 1.325 -0.900 0.754 -0.377 RESID 52 (V): 2.578 0.057 -0.916 -1.371 -0.365 1.155 RESID 53 (L): -0.920 0.043 1.726 -0.433 -0.682 0.660 RESID 54 (A): 1.631 -0.084 0.759 1.137 0.025 -0.373 RESID 55 (H): -2.552 0.320 1.243 -0.635 1.354 -0.770 RESID 56 (P): ----- -0.040 ----- -0.083 -0.595 ----- RESID 57 (V): ----- 0.281 -0.421 -0.983 -0.469 1.853 RESID 58 (V): 1.417 -0.115 -0.289 -0.564 -0.240 -0.122 RESID 59 (R): -0.764 -0.145 0.038 0.592 0.411 -0.240 RESID 60 (S): -3.073 -0.018 -0.488 0.052 -0.510 -0.302 RESID 61 (Y): 0.157 -0.203 0.357 0.209 0.823 -0.040 RESID 62 (V): -2.487 0.166 -0.408 -1.367 0.209 -0.174 RESID 63 (K): -0.908 0.091 -1.455 -0.588 0.413 -0.129 RESID 64 (E): 0.124 -0.091 -0.755 -0.680 -0.142 -0.255 RESID 65 (V): 0.664 -0.251 -0.315 0.368 -0.870 -0.201 RESID 66 (S): -2.413 -0.328 0.359 -0.154 1.714 -0.081 RESID 67 (E): 0.907 -0.203 -0.867 1.022 -0.261 0.284 RESID 68 (W): -2.259 0.477 ----- -1.130 1.480 0.075 RESID 69 (P): ----- 0.166 -0.055 -0.253 -0.037 ----- RESID 70 (T): -1.500 0.025 -1.803 -1.860 0.485 -0.452 RESID 71 (I): 0.381 -0.044 0.255 -1.370 1.504 0.119 RESID 72 (P): ----- 0.623 -0.253 0.076 4.495 ----- RESID 73 (Q): -4.394 -0.189 -0.331 0.592 0.989 0.134 RESID 74 (L): 2.264 0.262 -1.933 0.818 1.605 -0.634 RESID 75 (F): 2.824 -0.321 -0.061 0.507 -0.704 0.517 RESID 76 (I): -4.213 0.081 -0.173 0.320 0.399 -0.560 RESID 77 (K): 3.990 0.273 -0.249 -0.552 1.317 1.143 RESID 78 (A): -2.061 -0.392 -0.503 -0.040 0.183 1.020 RESID 79 (E): 2.074 -0.050 0.461 0.440 -1.068 0.274 RESID 80 (F): 0.793 -0.306 0.615 -0.064 -0.445 0.182 RESID 81 (V): 2.038 0.020 -0.417 0.937 -0.390 0.313 RESID 82 (G): -4.119 ----- 0.284 0.662 ----- -0.584 RESID 83 (G): -2.219 ----- -1.357 0.046 ----- -0.842 RESID 84 (L): -3.506 -0.361 -0.069 0.771 0.863 0.443 RESID 85 (D): 0.775 -0.145 0.292 0.443 -0.962 -0.000 RESID 86 (I): 2.942 -0.281 -0.061 2.049 -0.565 0.219 RESID 87 (V): 2.791 -0.314 0.175 1.014 0.914 0.358 RESID 88 (T): 1.367 -0.131 0.519 0.764 -0.154 0.960 RESID 89 (K): 1.817 -0.053 0.502 1.103 0.272 -0.063 RESID 90 (M): -0.452 0.187 0.624 -0.547 1.689 0.891 RESID 91 (L): 3.595 0.273 0.512 0.237 0.074 0.843 RESID 92 (E): -0.609 0.058 -0.168 -0.051 0.088 -0.461 RESID 93 (S): -0.562 0.112 0.644 0.115 0.500 0.243 RESID 94 (G): 0.334 ----- -0.626 -0.584 ----- -0.161 RESID 95 (D): 0.339 0.013 0.533 0.249 0.704 0.457 RESID 96 (L): 1.913 0.015 -1.230 0.118 -1.027 0.291 RESID 97 (K): -0.104 0.001 -0.644 0.296 0.088 -0.084 RESID 98 (K): -2.173 -0.032 -1.152 0.283 0.404 -0.733 RESID 99 (M): 0.053 -0.006 -0.451 0.279 -0.139 0.080 RESID 100 (L): -1.184 -0.044 -0.323 0.337 -0.654 -0.137 RESID 101 (R): -0.067 0.127 2.750 0.232 0.094 -0.249 RESID 102 (D): 2.532 -0.129 0.182 0.729 -0.680 0.788 RESID 103 (K): -0.947 -0.043 -0.517 0.160 -0.323 -0.226 RESID 104 (G): 1.180 ----- -0.230 1.046 ----- 0.276 RESID 105 (I): 3.400 -0.166 -0.867 0.481 -0.283 0.255 RESID 106 (T): 2.570 -0.169 -0.509 -0.123 0.379 0.054 RESID 107 (C): -2.238 -0.430 0.551 0.287 -0.808 0.018 RESID 108 (R): 1.333 0.002 -0.105 -0.232 0.334 -0.068 RESID 109 (D): 1.257 0.166 -2.156 -0.903 0.472 -0.027 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 100 Average Difference: 0.132 +/- 2.578 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 114 Average Difference: 0.005 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 106 Average Difference: 0.105 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 0.846 ppm Count: 108 Average Difference: -0.080 +/- 0.846 ppm DATA CS_STAT_INFO CB RMS: 0.986 ppm Count: 102 Average Difference: -0.189 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 101 Average Difference: -0.099 +/- 0.554 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.551 -0.139 RESID 2 (A): C 177.283 177.283 175.585 1.698 RESID 2 (A): CA 52.284 52.284 52.170 0.114 RESID 2 (A): CB 19.504 19.504 20.668 -1.164 RESID 3 (M): N 121.052 121.052 123.868 -2.816 RESID 3 (M): HA 4.458 4.458 4.991 -0.533 RESID 3 (M): C 175.185 175.185 175.605 -0.420 RESID 3 (M): CA 56.001 56.001 55.144 0.857 RESID 3 (M): CB 34.282 34.282 34.035 0.247 RESID 3 (M): H 8.313 8.313 8.676 -0.363 RESID 4 (V): N 116.976 116.976 120.136 -3.160 RESID 4 (V): HA 4.642 4.642 4.757 -0.115 RESID 4 (V): C 176.976 176.976 176.636 0.340 RESID 4 (V): CA 59.752 59.752 59.891 -0.139 RESID 4 (V): CB 34.878 34.878 34.343 0.535 RESID 4 (V): H 8.432 8.432 8.877 -0.445 RESID 5 (K): N 123.795 123.795 123.102 0.693 RESID 5 (K): HA 3.586 3.586 4.044 -0.458 RESID 5 (K): C 178.205 178.205 178.358 -0.153 RESID 5 (K): CA 61.062 61.062 60.105 0.957 RESID 5 (K): CB 32.223 32.223 32.279 -0.056 RESID 5 (K): H 8.725 8.725 8.815 -0.090 RESID 6 (K): N 117.559 117.559 118.193 -0.634 RESID 6 (K): HA 4.074 4.074 4.080 -0.006 RESID 6 (K): C 176.976 176.976 178.223 -1.247 RESID 6 (K): CA 59.019 59.019 59.316 -0.297 RESID 6 (K): CB 32.658 32.658 32.016 0.642 RESID 6 (K): H 8.395 8.395 8.345 0.050 RESID 7 (D): N 116.710 116.710 119.134 -2.424 RESID 7 (D): HA 4.364 4.364 4.487 -0.123 RESID 7 (D): C 179.180 179.180 178.540 0.640 RESID 7 (D): CA 57.410 57.410 57.498 -0.088 RESID 7 (D): CB 40.875 40.875 40.657 0.218 RESID 7 (D): H 7.415 7.415 7.960 -0.545 RESID 8 (I): N 120.990 120.990 119.958 1.032 RESID 8 (I): HA 3.277 3.277 3.419 -0.142 RESID 8 (I): C 177.537 177.537 177.175 0.362 RESID 8 (I): CA 64.560 64.560 64.821 -0.261 RESID 8 (I): CB 37.069 37.069 37.141 -0.072 RESID 8 (I): H 7.302 7.302 7.432 -0.130 RESID 9 (D): N 120.214 120.214 121.700 -1.486 RESID 9 (D): HA 4.207 4.207 4.464 -0.257 RESID 9 (D): C 178.564 178.564 178.533 0.031 RESID 9 (D): CA 58.008 58.008 57.779 0.229 RESID 9 (D): CB 41.882 41.882 40.926 0.956 RESID 9 (D): H 7.884 7.884 7.876 0.008 RESID 10 (D): N 117.314 117.314 118.993 -1.679 RESID 10 (D): HA 4.324 4.324 4.584 -0.260 RESID 10 (D): C 179.340 179.340 178.728 0.612 RESID 10 (D): CA 57.186 57.186 56.803 0.383 RESID 10 (D): CB 39.913 39.913 40.682 -0.769 RESID 10 (D): H 8.856 8.856 8.429 0.427 RESID 11 (T): N 119.032 119.032 117.621 1.411 RESID 11 (T): HA 4.061 4.061 4.039 0.022 RESID 11 (T): C 175.574 175.574 176.238 -0.664 RESID 11 (T): CA 67.210 67.210 66.907 0.303 RESID 11 (T): CB 68.319 68.319 69.026 -0.707 RESID 11 (T): H 7.670 7.670 7.815 -0.145 RESID 12 (I): N 122.228 122.228 121.435 0.793 RESID 12 (I): HA 3.639 3.639 3.750 -0.111 RESID 12 (I): C 177.455 177.455 177.196 0.259 RESID 12 (I): CA 64.909 64.909 65.030 -0.121 RESID 12 (I): CB 37.578 37.578 37.686 -0.108 RESID 12 (I): H 8.303 8.303 8.295 0.008 RESID 13 (K): N 114.462 114.462 117.015 -2.553 RESID 13 (K): HA 4.134 4.134 4.207 -0.073 RESID 13 (K): C 177.547 177.547 177.522 0.025 RESID 13 (K): CA 58.400 58.400 57.924 0.476 RESID 13 (K): CB 33.006 33.006 32.673 0.333 RESID 13 (K): H 7.709 7.709 7.604 0.105 RESID 14 (S): N 112.642 112.642 113.653 -1.011 RESID 14 (S): HA 4.551 4.551 4.429 0.122 RESID 14 (S): C 174.532 174.532 174.792 -0.260 RESID 14 (S): CA 59.744 59.744 59.364 0.380 RESID 14 (S): CB 65.009 65.009 64.132 0.877 RESID 14 (S): H 7.749 7.749 7.590 0.159 RESID 15 (E): N 121.266 121.266 121.376 -0.110 RESID 15 (E): HA 4.564 4.564 4.467 0.097 RESID 15 (E): C 176.789 176.789 176.060 0.729 RESID 15 (E): CA 54.445 54.445 55.708 -1.263 RESID 15 (E): CB 30.326 30.326 31.113 -0.787 RESID 15 (E): H 8.101 8.101 7.924 0.177 RESID 16 (D): N 122.253 122.253 120.385 1.868 RESID 16 (D): HA 4.340 4.340 4.781 -0.441 RESID 16 (D): C 176.469 176.469 175.792 0.677 RESID 16 (D): CA 58.759 58.759 56.177 2.582 RESID 16 (D): CB 40.818 40.818 42.100 -1.282 RESID 16 (D): H 8.685 8.685 8.892 -0.207 RESID 17 (V): N 118.536 118.536 118.580 -0.044 RESID 17 (V): HA 4.915 4.915 4.890 0.025 RESID 17 (V): C 174.452 174.452 174.179 0.273 RESID 17 (V): CA 61.903 61.903 61.477 0.426 RESID 17 (V): CB 34.377 34.377 34.756 -0.379 RESID 17 (V): H 8.547 8.547 7.804 0.743 RESID 18 (V): N 125.917 125.917 127.311 -1.394 RESID 18 (V): HA 5.255 5.255 5.197 0.058 RESID 18 (V): C 174.158 174.158 174.441 -0.283 RESID 18 (V): CA 60.102 60.102 60.339 -0.237 RESID 18 (V): CB 36.055 36.055 36.047 0.007 RESID 18 (V): H 8.755 8.755 9.096 -0.341 RESID 19 (T): N 120.107 120.107 118.669 1.438 RESID 19 (T): HA 5.795 5.795 5.418 0.377 RESID 19 (T): C 171.126 171.126 172.788 -1.662 RESID 19 (T): CA 58.118 58.118 60.027 -1.909 RESID 19 (T): CB 72.547 72.547 72.057 0.490 RESID 19 (T): H 8.938 8.938 8.720 0.218 RESID 20 (F): N 125.287 125.287 124.249 1.038 RESID 20 (F): HA 5.504 5.504 5.477 0.027 RESID 20 (F): C 175.200 175.200 174.913 0.287 RESID 20 (F): CA 56.498 56.498 56.820 -0.322 RESID 20 (F): CB 41.661 41.661 41.964 -0.303 RESID 20 (F): H 8.230 8.230 8.587 -0.357 RESID 21 (I): N 114.660 114.660 118.393 -3.733 RESID 21 (I): HA 4.812 4.812 4.817 -0.005 RESID 21 (I): C 173.918 173.918 174.926 -1.008 RESID 21 (I): CA 59.363 59.363 59.112 0.251 RESID 21 (I): CB 43.820 43.820 42.255 1.565 RESID 21 (I): H 9.042 9.042 9.004 0.038 RESID 22 (K): N 117.197 117.197 124.981 -7.784 RESID 22 (K): HA 4.603 4.603 4.251 0.352 RESID 22 (K): C 175.935 175.935 176.405 -0.470 RESID 22 (K): CA 56.698 56.698 57.219 -0.521 RESID 22 (K): CB 33.193 33.193 31.022 2.171 RESID 22 (K): H 8.581 8.581 8.949 -0.368 RESID 23 (G): N 117.108 117.108 108.950 8.158 RESID 23 (G): C 170.793 170.793 172.304 -1.511 RESID 23 (G): CA 44.637 44.637 44.736 -0.099 RESID 23 (G): H 9.178 9.178 7.945 1.233 RESID 24 (L): N 117.859 117.859 120.521 -2.662 RESID 24 (L): HA 4.860 4.860 4.724 0.136 RESID 24 (L): C 176.709 176.709 175.864 0.845 RESID 24 (L): CA 51.950 51.950 52.625 -0.675 RESID 24 (L): CB 43.008 43.008 41.572 1.436 RESID 24 (L): H 7.162 7.162 8.487 -1.325 RESID 25 (P): HA 3.953 3.953 4.535 -0.582 RESID 25 (P): C 177.190 177.190 177.110 0.080 RESID 25 (P): CA 66.322 66.322 64.493 1.829 RESID 25 (P): CB 31.724 31.724 32.300 -0.576 RESID 26 (E): N 111.260 111.260 117.559 -6.299 RESID 26 (E): HA 4.205 4.205 4.213 -0.008 RESID 26 (E): C 176.429 176.429 176.749 -0.320 RESID 26 (E): CA 56.743 56.743 57.469 -0.726 RESID 26 (E): CB 28.698 28.698 29.562 -0.864 RESID 26 (E): H 8.807 8.807 8.264 0.543 RESID 27 (A): N 122.547 122.547 123.289 -0.742 RESID 27 (A): HA 4.587 4.587 4.609 -0.022 RESID 27 (A): C 172.342 172.342 175.182 -2.840 RESID 27 (A): CA 50.884 50.884 50.290 0.594 RESID 27 (A): CB 18.695 18.695 18.590 0.105 RESID 27 (A): H 7.856 7.856 7.865 -0.009 RESID 28 (P): HA 4.642 4.642 4.445 0.197 RESID 28 (P): C 178.512 178.512 176.628 1.884 RESID 28 (P): CA 63.106 63.106 62.886 0.220 RESID 28 (P): CB 32.065 32.065 32.384 -0.319 RESID 29 (M): N 119.426 119.426 118.954 0.472 RESID 29 (M): HA 4.758 4.758 4.587 0.171 RESID 29 (M): C 175.374 175.374 176.127 -0.753 RESID 29 (M): CA 54.594 54.594 56.369 -1.775 RESID 29 (M): CB 33.036 33.036 33.172 -0.136 RESID 29 (M): H 8.828 8.828 8.508 0.320 RESID 30 (C): N 116.089 116.089 117.841 -1.752 RESID 30 (C): HA 4.852 4.852 4.650 0.202 RESID 30 (C): C 176.028 176.028 174.888 1.140 RESID 30 (C): CA 58.725 58.725 58.041 0.684 RESID 30 (C): CB 33.259 33.259 31.270 1.989 RESID 30 (C): H 7.455 7.455 7.609 -0.154 RESID 31 (A): HA 4.080 4.080 3.977 0.103 RESID 31 (A): C 180.222 180.222 178.211 2.011 RESID 31 (A): CA 54.694 54.694 55.314 -0.620 RESID 31 (A): CB 18.681 18.681 18.111 0.570 RESID 32 (Y): N 121.972 121.972 117.730 4.242 RESID 32 (Y): HA 4.333 4.333 4.288 0.045 RESID 32 (Y): C 178.673 178.673 178.402 0.271 RESID 32 (Y): CA 59.929 59.929 60.135 -0.206 RESID 32 (Y): CB 37.037 37.037 37.446 -0.409 RESID 32 (Y): H 8.846 8.846 7.892 0.954 RESID 33 (S): N 125.375 125.375 116.847 8.528 RESID 33 (S): HA 4.013 4.013 4.069 -0.056 RESID 33 (S): C 174.906 174.906 176.390 -1.484 RESID 33 (S): CA 64.417 64.417 61.581 2.836 RESID 33 (S): CB 62.687 62.687 62.780 -0.093 RESID 33 (S): H 10.272 10.272 8.052 2.220 RESID 34 (K): N 121.216 121.216 121.519 -0.303 RESID 34 (K): HA 3.853 3.853 4.000 -0.147 RESID 34 (K): C 177.083 177.083 179.153 -2.070 RESID 34 (K): CA 59.663 59.663 59.033 0.630 RESID 34 (K): CB 32.150 32.150 32.309 -0.159 RESID 34 (K): H 8.024 8.024 8.144 -0.120 RESID 35 (R): N 117.269 117.269 119.007 -1.738 RESID 35 (R): HA 4.149 4.149 4.154 -0.005 RESID 35 (R): C 178.058 178.058 178.847 -0.789 RESID 35 (R): CA 58.976 58.976 58.168 0.808 RESID 35 (R): CB 29.712 29.712 29.871 -0.159 RESID 35 (R): H 7.559 7.559 8.278 -0.719 RESID 36 (M): N 117.954 117.954 120.437 -2.483 RESID 36 (M): HA 4.068 4.068 4.160 -0.092 RESID 36 (M): C 176.963 176.963 177.792 -0.829 RESID 36 (M): CA 58.195 58.195 57.974 0.221 RESID 36 (M): CB 31.742 31.742 32.328 -0.586 RESID 36 (M): H 8.027 8.027 8.151 -0.124 RESID 37 (I): N 118.650 118.650 118.785 -0.135 RESID 37 (I): HA 3.520 3.520 3.470 0.050 RESID 37 (I): C 177.631 177.631 178.057 -0.426 RESID 37 (I): CA 61.873 61.873 63.878 -2.005 RESID 37 (I): CB 35.172 35.172 36.272 -1.100 RESID 37 (I): H 7.825 7.825 7.831 -0.006 RESID 38 (D): N 119.229 119.229 119.669 -0.440 RESID 38 (D): HA 4.330 4.330 4.349 -0.019 RESID 38 (D): C 180.208 180.208 178.357 1.851 RESID 38 (D): CA 57.530 57.530 57.673 -0.143 RESID 38 (D): CB 39.970 39.970 40.783 -0.813 RESID 38 (D): H 8.629 8.629 8.116 0.513 RESID 39 (V): N 121.475 121.475 119.654 1.821 RESID 39 (V): HA 3.575 3.575 3.716 -0.141 RESID 39 (V): C 177.056 177.056 178.076 -1.020 RESID 39 (V): CA 66.810 66.810 65.902 0.908 RESID 39 (V): CB 31.495 31.495 31.518 -0.023 RESID 39 (V): H 7.879 7.879 7.430 0.449 RESID 40 (L): N 118.145 118.145 119.390 -1.245 RESID 40 (L): HA 3.774 3.774 3.921 -0.147 RESID 40 (L): C 179.794 179.794 178.835 0.959 RESID 40 (L): CA 58.164 58.164 58.013 0.151 RESID 40 (L): CB 40.597 40.597 41.176 -0.579 RESID 40 (L): H 7.574 7.574 7.553 0.021 RESID 41 (E): N 116.305 116.305 119.479 -3.174 RESID 41 (E): HA 4.297 4.297 4.182 0.115 RESID 41 (E): C 181.117 181.117 179.628 1.489 RESID 41 (E): CA 58.552 58.552 59.328 -0.776 RESID 41 (E): CB 29.121 29.121 29.702 -0.581 RESID 41 (E): H 8.871 8.871 8.643 0.228 RESID 42 (A): N 124.797 124.797 122.154 2.643 RESID 42 (A): HA 4.165 4.165 4.177 -0.012 RESID 42 (A): C 180.275 180.275 178.959 1.316 RESID 42 (A): CA 54.980 54.980 54.564 0.416 RESID 42 (A): CB 17.659 17.659 18.613 -0.954 RESID 42 (A): H 8.285 8.285 8.495 -0.210 RESID 43 (L): N 115.767 115.767 115.627 0.140 RESID 43 (L): HA 4.249 4.249 4.364 -0.115 RESID 43 (L): C 177.177 177.177 176.736 0.441 RESID 43 (L): CA 55.406 55.406 54.212 1.194 RESID 43 (L): CB 43.483 43.483 42.054 1.429 RESID 43 (L): H 7.528 7.528 7.585 -0.057 RESID 44 (G): N 108.593 108.593 107.615 0.978 RESID 44 (G): C 175.011 175.011 174.729 0.282 RESID 44 (G): CA 46.341 46.341 45.719 0.622 RESID 44 (G): H 7.927 7.927 7.530 0.397 RESID 45 (L): N 117.269 117.269 117.142 0.127 RESID 45 (L): HA 4.452 4.452 4.744 -0.292 RESID 45 (L): C 176.976 176.976 176.982 -0.006 RESID 45 (L): CA 54.400 54.400 53.660 0.740 RESID 45 (L): CB 42.716 42.716 43.276 -0.561 RESID 45 (L): H 7.482 7.482 7.754 -0.272 RESID 46 (E): N 121.177 121.177 120.341 0.836 RESID 46 (E): HA 4.463 4.463 4.501 -0.038 RESID 46 (E): C 176.135 176.135 174.896 1.239 RESID 46 (E): CA 55.524 55.524 55.527 -0.003 RESID 46 (E): CB 30.233 30.233 31.172 -0.939 RESID 46 (E): H 8.250 8.250 8.738 -0.488 RESID 47 (Y): N 119.617 119.617 119.946 -0.329 RESID 47 (Y): HA 5.298 5.298 5.330 -0.032 RESID 47 (Y): C 173.798 173.798 174.809 -1.011 RESID 47 (Y): CA 55.824 55.824 55.387 0.437 RESID 47 (Y): CB 41.071 41.071 40.235 0.836 RESID 47 (Y): H 7.874 7.874 7.832 0.042 RESID 48 (T): N 117.577 117.577 117.654 -0.077 RESID 48 (T): HA 4.266 4.266 4.459 -0.193 RESID 48 (T): C 171.941 171.941 172.950 -1.009 RESID 48 (T): CA 62.299 62.299 61.672 0.627 RESID 48 (T): CB 70.899 70.899 70.913 -0.014 RESID 48 (T): H 8.549 8.549 8.436 0.113 RESID 49 (S): N 121.488 121.488 120.685 0.803 RESID 49 (S): HA 5.516 5.516 4.974 0.542 RESID 49 (S): C 173.691 173.691 173.167 0.524 RESID 49 (S): CA 55.758 55.758 56.676 -0.918 RESID 49 (S): CB 66.386 66.386 64.447 1.939 RESID 49 (S): H 8.536 8.536 8.393 0.143 RESID 50 (F): N 124.791 124.791 124.731 0.060 RESID 50 (F): HA 4.715 4.715 4.587 0.128 RESID 50 (F): C 173.608 173.608 174.361 -0.753 RESID 50 (F): CA 57.339 57.339 56.783 0.556 RESID 50 (F): CB 43.529 43.529 41.948 1.581 RESID 50 (F): H 8.627 8.627 8.897 -0.270 RESID 51 (D): N 120.606 120.606 122.831 -2.225 RESID 51 (D): HA 5.370 5.370 5.296 0.074 RESID 51 (D): C 178.779 178.779 177.290 1.489 RESID 51 (D): CA 52.234 52.234 52.142 0.092 RESID 51 (D): CB 42.175 42.175 41.117 1.058 RESID 51 (D): H 8.415 8.415 8.580 -0.165 RESID 52 (V): N 119.623 119.623 117.597 2.026 RESID 52 (V): HA 4.106 4.106 4.182 -0.076 RESID 52 (V): C 176.682 176.682 176.977 -0.295 RESID 52 (V): CA 63.327 63.327 64.756 -1.429 RESID 52 (V): CB 31.774 31.774 32.340 -0.566 RESID 52 (V): H 9.307 9.307 7.841 1.466 RESID 53 (L): N 118.392 118.392 120.694 -2.302 RESID 53 (L): HA 4.258 4.258 4.196 0.062 RESID 53 (L): C 179.153 179.153 178.972 0.181 RESID 53 (L): CA 55.763 55.763 56.979 -1.216 RESID 53 (L): CB 41.035 41.035 41.304 -0.269 RESID 53 (L): H 9.008 9.008 8.324 0.684 RESID 54 (A): N 119.577 119.577 119.839 -0.262 RESID 54 (A): HA 4.240 4.240 4.262 -0.022 RESID 54 (A): C 177.657 177.657 177.723 -0.066 RESID 54 (A): CA 53.388 53.388 52.967 0.422 RESID 54 (A): CB 20.119 20.119 19.510 0.609 RESID 54 (A): H 7.304 7.304 8.112 -0.808 RESID 55 (H): N 114.383 114.383 118.791 -4.408 RESID 55 (H): HA 5.124 5.124 5.026 0.098 RESID 55 (H): C 174.238 174.238 173.326 0.912 RESID 55 (H): CA 54.094 54.094 54.247 -0.153 RESID 55 (H): CB 33.789 33.789 32.306 1.482 RESID 55 (H): H 6.894 6.894 7.697 -0.802 RESID 56 (P): HA 4.326 4.326 4.288 0.038 RESID 56 (P): CA 65.262 65.262 65.097 0.165 RESID 56 (P): CB 32.041 32.041 32.290 -0.249 RESID 57 (V): HA 3.987 3.987 3.774 0.213 RESID 57 (V): C 177.804 177.804 178.056 -0.252 RESID 57 (V): CA 65.327 65.327 66.000 -0.673 RESID 57 (V): CB 31.221 31.221 31.953 -0.732 RESID 57 (V): H 9.778 9.778 7.845 1.933 RESID 58 (V): N 120.641 120.641 119.358 1.283 RESID 58 (V): HA 3.532 3.532 3.786 -0.254 RESID 58 (V): C 177.270 177.270 177.977 -0.707 RESID 58 (V): CA 65.910 65.910 66.341 -0.431 RESID 58 (V): CB 31.422 31.422 31.430 -0.008 RESID 58 (V): H 7.540 7.540 7.899 -0.359 RESID 59 (R): N 118.263 118.263 119.294 -1.031 RESID 59 (R): HA 3.914 3.914 4.101 -0.187 RESID 59 (R): C 178.579 178.579 178.525 0.054 RESID 59 (R): CA 59.979 59.979 59.510 0.470 RESID 59 (R): CB 29.952 29.952 29.511 0.441 RESID 59 (R): H 7.536 7.536 7.818 -0.282 RESID 60 (S): N 113.091 113.091 116.080 -2.989 RESID 60 (S): HA 4.161 4.161 4.212 -0.051 RESID 60 (S): C 175.761 175.761 176.108 -0.347 RESID 60 (S): CA 61.435 61.435 61.563 -0.128 RESID 60 (S): CB 62.721 62.721 63.117 -0.396 RESID 60 (S): H 8.204 8.204 8.661 -0.457 RESID 61 (Y): N 123.436 123.436 122.829 0.607 RESID 61 (Y): HA 3.882 3.882 4.106 -0.224 RESID 61 (Y): C 177.731 177.731 177.125 0.606 RESID 61 (Y): CA 62.028 62.028 62.038 -0.010 RESID 61 (Y): CB 39.155 39.155 38.270 0.884 RESID 61 (Y): H 8.024 8.024 7.911 0.113 RESID 62 (V): N 115.253 115.253 118.719 -3.466 RESID 62 (V): HA 3.529 3.529 3.375 0.154 RESID 62 (V): C 176.990 176.990 177.611 -0.621 RESID 62 (V): CA 65.224 65.224 66.795 -1.571 RESID 62 (V): CB 31.436 31.436 31.201 0.235 RESID 62 (V): H 7.754 7.754 7.793 -0.039 RESID 63 (K): N 117.543 117.543 118.122 -0.579 RESID 63 (K): HA 4.029 4.029 4.031 -0.002 RESID 63 (K): C 177.549 177.549 178.539 -0.990 RESID 63 (K): CA 58.327 58.327 58.474 -0.147 RESID 63 (K): CB 32.761 32.761 32.356 0.405 RESID 63 (K): H 7.367 7.367 7.673 -0.306 RESID 64 (E): N 116.093 116.093 115.227 0.866 RESID 64 (E): HA 4.114 4.114 4.294 -0.180 RESID 64 (E): C 177.547 177.547 176.968 0.579 RESID 64 (E): CA 57.505 57.505 57.828 -0.322 RESID 64 (E): CB 30.377 30.377 31.069 -0.692 RESID 64 (E): H 7.701 7.701 8.049 -0.347 RESID 65 (V): N 116.739 116.739 118.003 -1.264 RESID 65 (V): HA 3.835 3.835 4.003 -0.168 RESID 65 (V): C 176.335 176.335 176.385 -0.050 RESID 65 (V): CA 63.496 63.496 63.344 0.152 RESID 65 (V): CB 32.243 32.243 32.944 -0.702 RESID 65 (V): H 7.608 7.608 7.753 -0.145 RESID 66 (S): N 114.353 114.353 117.436 -3.083 RESID 66 (S): HA 4.230 4.230 4.595 -0.365 RESID 66 (S): C 174.345 174.345 174.527 -0.182 RESID 66 (S): CA 58.038 58.038 58.098 -0.060 RESID 66 (S): CB 63.898 63.898 61.136 2.763 RESID 66 (S): H 7.526 7.526 7.896 -0.370 RESID 67 (E): N 121.681 121.681 122.349 -0.668 RESID 67 (E): HA 3.865 3.865 4.188 -0.323 RESID 67 (E): C 175.748 175.748 176.374 -0.626 RESID 67 (E): CA 57.845 57.845 56.587 1.258 RESID 67 (E): CB 29.380 29.380 29.240 0.140 RESID 67 (E): H 7.966 7.966 7.798 0.168 RESID 68 (W): N 119.264 119.264 122.381 -3.117 RESID 68 (W): HA 4.935 4.935 4.592 0.343 RESID 68 (W): CA 53.856 53.856 54.903 -1.047 RESID 68 (W): CB 30.717 30.717 29.681 1.036 RESID 68 (W): H 7.633 7.633 7.434 0.199 RESID 69 (P): HA 4.442 4.442 4.304 0.138 RESID 69 (P): C 176.375 176.375 175.947 0.428 RESID 69 (P): CA 63.567 63.567 64.019 -0.452 RESID 69 (P): CB 31.513 31.513 31.653 -0.140 RESID 70 (T): N 114.312 114.312 115.761 -1.449 RESID 70 (T): HA 4.344 4.344 4.293 0.051 RESID 70 (T): C 172.275 172.275 174.020 -1.745 RESID 70 (T): CA 61.465 61.465 63.079 -1.614 RESID 70 (T): CB 70.433 70.433 69.689 0.744 RESID 70 (T): H 7.162 7.162 7.568 -0.406 RESID 71 (I): N 123.770 123.770 123.062 0.708 RESID 71 (I): HA 4.502 4.502 4.550 -0.048 RESID 71 (I): C 175.106 175.106 175.125 -0.019 RESID 71 (I): CA 55.755 55.755 57.504 -1.749 RESID 71 (I): CB 40.077 40.077 39.875 0.202 RESID 71 (I): H 8.398 8.398 8.219 0.179 RESID 72 (P): HA 5.558 5.558 4.850 0.708 RESID 72 (P): C 175.507 175.507 175.648 -0.141 RESID 72 (P): CA 62.438 62.438 62.679 -0.241 RESID 72 (P): CB 37.656 37.656 33.229 4.427 RESID 73 (Q): N 112.013 112.013 116.327 -4.314 RESID 73 (Q): HA 5.092 5.092 5.417 -0.325 RESID 73 (Q): C 174.559 174.559 175.020 -0.461 RESID 73 (Q): CA 55.529 55.529 54.994 0.535 RESID 73 (Q): CB 34.440 34.440 33.487 0.953 RESID 73 (Q): H 8.521 8.521 8.327 0.194 RESID 74 (L): N 124.684 124.684 123.015 1.669 RESID 74 (L): HA 5.332 5.332 5.329 0.003 RESID 74 (L): C 172.761 172.761 174.617 -1.856 RESID 74 (L): CA 54.555 54.555 53.870 0.685 RESID 74 (L): CB 47.043 47.043 46.141 0.902 RESID 74 (L): H 8.266 8.266 8.749 -0.483 RESID 75 (F): N 126.827 126.827 124.270 2.557 RESID 75 (F): HA 5.243 5.243 5.504 -0.261 RESID 75 (F): C 174.813 174.813 174.731 0.082 RESID 75 (F): CA 57.068 57.068 56.498 0.570 RESID 75 (F): CB 42.649 42.649 43.377 -0.729 RESID 75 (F): H 9.692 9.692 9.443 0.249 RESID 76 (I): N 118.421 118.421 122.507 -4.086 RESID 76 (I): HA 5.103 5.103 5.023 0.080 RESID 76 (I): C 176.242 176.242 176.242 0.000 RESID 76 (I): CA 59.193 59.193 59.141 0.052 RESID 76 (I): CB 40.525 40.525 40.049 0.476 RESID 76 (I): H 8.612 8.612 9.128 -0.516 RESID 77 (K): N 129.856 129.856 126.507 3.349 RESID 77 (K): HA 4.192 4.192 3.937 0.255 RESID 77 (K): C 175.887 175.887 176.544 -0.657 RESID 77 (K): CA 56.601 56.601 57.139 -0.538 RESID 77 (K): CB 30.599 30.599 29.375 1.224 RESID 77 (K): H 10.357 10.357 9.176 1.181 RESID 78 (A): N 114.323 114.323 116.559 -2.236 RESID 78 (A): HA 3.838 3.838 4.045 -0.207 RESID 78 (A): C 175.949 175.949 176.643 -0.694 RESID 78 (A): CA 53.518 53.518 53.840 -0.322 RESID 78 (A): CB 18.235 18.235 18.500 -0.265 RESID 78 (A): H 9.554 9.554 8.794 0.760 RESID 79 (E): N 120.498 120.498 118.871 1.627 RESID 79 (E): HA 4.764 4.764 4.719 0.045 RESID 79 (E): C 175.200 175.200 175.206 -0.006 RESID 79 (E): CA 54.771 54.771 54.346 0.425 RESID 79 (E): CB 32.002 32.002 32.124 -0.123 RESID 79 (E): H 8.219 8.219 7.663 0.556 RESID 80 (F): N 125.962 125.962 126.303 -0.341 RESID 80 (F): HA 3.392 3.392 3.267 0.125 RESID 80 (F): C 175.280 175.280 174.488 0.792 RESID 80 (F): CA 58.259 58.259 57.833 0.426 RESID 80 (F): CB 38.548 38.548 38.904 -0.356 RESID 80 (F): H 8.935 8.935 8.762 0.173 RESID 81 (V): N 128.637 128.637 125.684 2.953 RESID 81 (V): HA 3.769 3.769 3.808 -0.039 RESID 81 (V): C 174.733 174.733 175.454 -0.721 RESID 81 (V): CA 63.039 63.039 61.808 1.231 RESID 81 (V): CB 32.638 32.638 33.721 -1.083 RESID 81 (V): H 8.288 8.288 8.351 -0.063 RESID 82 (G): N 100.310 100.310 105.514 -5.204 RESID 82 (G): C 172.515 172.515 172.471 0.044 RESID 82 (G): CA 45.220 45.220 44.017 1.203 RESID 82 (G): H 5.816 5.816 6.466 -0.650 RESID 83 (G): N 104.342 104.342 105.584 -1.242 RESID 83 (G): C 173.758 173.758 174.895 -1.137 RESID 83 (G): CA 43.823 43.823 43.493 0.330 RESID 83 (G): H 7.401 7.401 8.140 -0.739 RESID 84 (L): N 118.350 118.350 121.398 -3.048 RESID 84 (L): HA 3.781 3.781 4.135 -0.354 RESID 84 (L): C 178.245 178.245 178.553 -0.308 RESID 84 (L): CA 58.254 58.254 57.768 0.486 RESID 84 (L): CB 42.602 42.602 41.592 1.010 RESID 84 (L): H 8.807 8.807 8.809 -0.002 RESID 85 (D): N 118.373 118.373 117.895 0.478 RESID 85 (D): HA 4.266 4.266 4.346 -0.080 RESID 85 (D): C 178.296 178.296 178.067 0.229 RESID 85 (D): CA 57.612 57.612 57.208 0.404 RESID 85 (D): CB 39.499 39.499 40.387 -0.888 RESID 85 (D): H 8.697 8.697 8.554 0.143 RESID 86 (I): N 120.495 120.495 118.649 1.846 RESID 86 (I): HA 3.846 3.846 3.888 -0.042 RESID 86 (I): C 177.657 177.657 178.131 -0.474 RESID 86 (I): CA 62.858 62.858 63.774 -0.916 RESID 86 (I): CB 37.513 37.513 37.060 0.453 RESID 86 (I): H 7.605 7.605 7.600 0.005 RESID 87 (V): N 120.596 120.596 117.428 3.168 RESID 87 (V): HA 3.307 3.307 3.672 -0.365 RESID 87 (V): C 177.629 177.629 177.667 -0.038 RESID 87 (V): CA 67.711 67.711 66.700 1.011 RESID 87 (V): CB 31.665 31.665 30.969 0.696 RESID 87 (V): H 7.934 7.934 7.820 0.114 RESID 88 (T): N 112.971 112.971 113.564 -0.593 RESID 88 (T): HA 3.822 3.822 3.976 -0.154 RESID 88 (T): C 176.896 176.896 176.642 0.254 RESID 88 (T): CA 66.898 66.898 66.176 0.722 RESID 88 (T): CB 68.370 68.370 68.338 0.032 RESID 88 (T): H 8.719 8.719 7.893 0.826 RESID 89 (K): N 123.633 123.633 123.226 0.407 RESID 89 (K): HA 4.149 4.149 4.163 -0.014 RESID 89 (K): C 179.648 179.648 179.180 0.468 RESID 89 (K): CA 59.626 59.626 59.449 0.177 RESID 89 (K): CB 32.088 32.088 32.163 -0.075 RESID 89 (K): H 7.568 7.568 8.009 -0.441 RESID 90 (M): N 118.147 118.147 118.922 -0.775 RESID 90 (M): HA 4.333 4.333 4.098 0.235 RESID 90 (M): C 179.634 179.634 178.467 1.167 RESID 90 (M): CA 58.590 58.590 59.286 -0.696 RESID 90 (M): CB 34.033 34.033 32.384 1.649 RESID 90 (M): H 8.520 8.520 8.135 0.385 RESID 91 (L): N 124.789 124.789 121.192 3.597 RESID 91 (L): HA 4.200 4.200 3.995 0.205 RESID 91 (L): C 179.696 179.696 179.224 0.472 RESID 91 (L): CA 58.081 58.081 57.724 0.357 RESID 91 (L): CB 41.861 41.861 41.743 0.118 RESID 91 (L): H 8.792 8.792 7.858 0.934 RESID 92 (E): N 118.965 118.965 119.828 -0.863 RESID 92 (E): HA 4.017 4.017 4.005 0.012 RESID 92 (E): C 178.352 178.352 178.481 -0.129 RESID 92 (E): CA 59.078 59.078 59.185 -0.107 RESID 92 (E): CB 29.691 29.691 29.688 0.003 RESID 92 (E): H 7.999 7.999 8.379 -0.380 RESID 93 (S): N 111.381 111.381 111.991 -0.610 RESID 93 (S): HA 4.406 4.406 4.429 -0.023 RESID 93 (S): C 175.948 175.948 174.801 1.147 RESID 93 (S): CA 59.192 59.192 59.141 0.051 RESID 93 (S): CB 64.227 64.227 63.550 0.677 RESID 93 (S): H 8.270 8.270 8.067 0.203 RESID 94 (G): N 109.172 109.172 108.411 0.761 RESID 94 (G): C 174.906 174.906 175.524 -0.618 RESID 94 (G): CA 45.383 45.383 46.084 -0.701 RESID 94 (G): H 7.406 7.406 7.623 -0.217 RESID 95 (D): N 122.640 122.640 121.916 0.724 RESID 95 (D): HA 4.479 4.479 4.555 -0.076 RESID 95 (D): C 178.486 178.486 177.863 0.623 RESID 95 (D): CA 57.251 57.251 56.889 0.362 RESID 95 (D): CB 41.370 41.370 40.865 0.505 RESID 95 (D): H 8.337 8.337 7.766 0.571 RESID 96 (L): N 122.329 122.329 120.476 1.853 RESID 96 (L): HA 4.081 4.081 4.069 0.012 RESID 96 (L): C 177.070 177.070 178.391 -1.321 RESID 96 (L): CA 57.960 57.960 57.769 0.191 RESID 96 (L): CB 40.902 40.902 41.922 -1.020 RESID 96 (L): H 7.992 7.992 7.592 0.400 RESID 97 (K): N 118.159 118.159 117.880 0.279 RESID 97 (K): HA 3.921 3.921 3.900 0.021 RESID 97 (K): C 178.245 178.245 178.697 -0.452 RESID 97 (K): CA 60.100 60.100 59.615 0.485 RESID 97 (K): CB 31.928 31.928 31.895 0.032 RESID 97 (K): H 8.254 8.254 8.214 0.040 RESID 98 (K): N 117.677 117.677 120.026 -2.349 RESID 98 (K): HA 3.937 3.937 4.002 -0.065 RESID 98 (K): C 177.471 177.471 178.832 -1.361 RESID 98 (K): CA 59.930 59.930 59.318 0.612 RESID 98 (K): CB 32.740 32.740 32.324 0.416 RESID 98 (K): H 7.388 7.388 7.488 -0.100 RESID 99 (M): N 119.426 119.426 119.185 0.241 RESID 99 (M): HA 4.138 4.138 4.138 -0.000 RESID 99 (M): C 178.018 178.018 178.435 -0.417 RESID 99 (M): CA 59.151 59.151 58.835 0.316 RESID 99 (M): CB 32.550 32.550 32.544 0.006 RESID 99 (M): H 7.934 7.934 7.732 0.202 RESID 100 (L): N 118.006 118.006 118.918 -0.912 RESID 100 (L): HA 3.791 3.791 3.877 -0.086 RESID 100 (L): C 178.592 178.592 178.803 -0.211 RESID 100 (L): CA 58.602 58.602 58.072 0.530 RESID 100 (L): CB 40.700 40.700 41.300 -0.599 RESID 100 (L): H 8.131 8.131 7.719 0.412 RESID 101 (R): N 118.551 118.551 118.923 -0.372 RESID 101 (R): HA 4.126 4.126 4.045 0.081 RESID 101 (R): C 181.117 181.117 178.895 2.222 RESID 101 (R): CA 59.277 59.277 59.062 0.215 RESID 101 (R): CB 29.792 29.792 29.537 0.255 RESID 101 (R): H 8.045 8.045 7.719 0.326 RESID 102 (D): N 122.544 122.544 121.527 1.017 RESID 102 (D): HA 4.405 4.405 4.500 -0.095 RESID 102 (D): C 178.405 178.405 177.990 0.415 RESID 102 (D): CA 57.302 57.302 56.718 0.584 RESID 102 (D): CB 40.313 40.313 40.872 -0.559 RESID 102 (D): H 8.828 8.828 8.197 0.631 RESID 103 (K): N 116.177 116.177 116.659 -0.482 RESID 103 (K): HA 4.396 4.396 4.534 -0.138 RESID 103 (K): C 176.282 176.282 175.825 0.457 RESID 103 (K): CA 55.324 55.324 54.554 0.770 RESID 103 (K): CB 32.715 32.715 32.728 -0.013 RESID 103 (K): H 7.847 7.847 7.990 -0.143 RESID 104 (G): N 108.597 108.597 107.409 1.188 RESID 104 (G): C 174.450 174.450 174.667 -0.217 RESID 104 (G): CA 46.323 46.323 45.477 0.846 RESID 104 (G): H 7.930 7.930 7.427 0.503 RESID 105 (I): N 123.232 123.232 119.847 3.385 RESID 105 (I): HA 4.109 4.109 4.359 -0.250 RESID 105 (I): C 175.374 175.374 176.301 -0.927 RESID 105 (I): CA 60.643 60.643 59.973 0.670 RESID 105 (I): CB 38.688 38.688 40.091 -1.403 RESID 105 (I): H 8.323 8.323 8.025 0.298 RESID 106 (T): N 123.522 123.522 122.403 1.119 RESID 106 (T): HA 4.155 4.155 4.220 -0.065 RESID 106 (T): C 173.223 173.223 173.261 -0.038 RESID 106 (T): CA 63.189 63.189 63.538 -0.350 RESID 106 (T): CB 69.242 69.242 68.892 0.350 RESID 106 (T): H 8.521 8.521 8.615 -0.094 RESID 107 (C): N 120.688 120.688 122.233 -1.545 RESID 107 (C): HA 4.867 4.867 5.326 -0.459 RESID 107 (C): C 173.798 173.798 173.498 0.300 RESID 107 (C): CA 56.552 56.552 56.464 0.088 RESID 107 (C): CB 30.462 30.462 31.212 -0.750 RESID 107 (C): H 8.247 8.247 8.023 0.224 RESID 108 (R): N 122.349 122.349 120.605 1.744 RESID 108 (R): HA 4.291 4.291 4.370 -0.079 RESID 108 (R): C 175.547 175.547 176.129 -0.582 RESID 108 (R): CA 56.300 56.300 56.003 0.297 RESID 108 (R): CB 31.276 31.276 30.881 0.395 RESID 108 (R): H 8.512 8.512 8.447 0.065 RESID 109 (D): N 121.453 121.453 121.473 -0.020 RESID 109 (D): HA 4.625 4.625 4.455 0.170 RESID 109 (D): C 174.973 174.973 176.497 -1.524 RESID 109 (D): CA 54.239 54.239 55.323 -1.084 RESID 109 (D): CB 40.956 40.956 41.058 -0.102 RESID 109 (D): H 8.399 8.399 8.355 0.044 N HA C CA CB H RESID 3 (M): -2.816 -0.533 -0.420 0.857 0.247 -0.363 RESID 4 (V): -3.160 -0.115 0.340 -0.139 0.535 -0.445 RESID 5 (K): 0.693 -0.458 -0.153 0.957 -0.056 -0.090 RESID 6 (K): -0.634 -0.006 -1.247 -0.297 0.642 0.050 RESID 7 (D): -2.424 -0.123 0.640 -0.088 0.218 -0.545 RESID 8 (I): 1.032 -0.142 0.362 -0.261 -0.072 -0.130 RESID 9 (D): -1.486 -0.257 0.031 0.229 0.956 0.008 RESID 10 (D): -1.679 -0.260 0.612 0.383 -0.769 0.427 RESID 11 (T): 1.411 0.022 -0.664 0.303 -0.707 -0.145 RESID 12 (I): 0.793 -0.111 0.259 -0.121 -0.108 0.008 RESID 13 (K): -2.553 -0.073 0.025 0.476 0.333 0.105 RESID 14 (S): -1.011 0.122 -0.260 0.380 0.877 0.159 RESID 15 (E): -0.110 0.097 0.729 -1.263 -0.787 0.177 RESID 16 (D): 1.868 -0.441 0.677 2.582 -1.282 -0.207 RESID 17 (V): -0.044 0.025 0.273 0.426 -0.379 0.743 RESID 18 (V): -1.394 0.058 -0.283 -0.237 0.007 -0.341 RESID 19 (T): 1.438 0.377 -1.662 -1.909 0.490 0.218 RESID 20 (F): 1.038 0.027 0.287 -0.322 -0.303 -0.357 RESID 21 (I): -3.733 -0.005 -1.008 0.251 1.565 0.038 RESID 22 (K): -7.784 0.352 -0.470 -0.521 2.171 -0.368 RESID 23 (G): 8.158 ----- -1.511 -0.099 ----- 1.233 RESID 24 (L): -2.662 0.136 0.845 -0.675 1.436 -1.325 RESID 25 (P): ----- -0.582 0.080 1.829 -0.576 ----- RESID 26 (E): -6.299 -0.008 -0.320 -0.726 -0.864 0.543 RESID 27 (A): -0.742 -0.022 -2.840 0.594 0.105 -0.009 RESID 28 (P): ----- 0.197 1.884 0.220 -0.319 ----- RESID 29 (M): 0.472 0.171 -0.753 -1.775 -0.136 0.320 RESID 30 (C): -1.752 0.202 1.140 0.684 1.989 -0.154 RESID 31 (A): ----- 0.103 2.011 -0.620 0.570 ----- RESID 32 (Y): 4.242 0.045 0.271 -0.206 -0.409 0.954 RESID 33 (S): 8.528 -0.056 -1.484 2.836 -0.093 2.220 RESID 34 (K): -0.303 -0.147 -2.070 0.630 -0.159 -0.120 RESID 35 (R): -1.738 -0.005 -0.789 0.808 -0.159 -0.719 RESID 36 (M): -2.483 -0.092 -0.829 0.221 -0.586 -0.124 RESID 37 (I): -0.135 0.050 -0.426 -2.005 -1.100 -0.006 RESID 38 (D): -0.440 -0.019 1.851 -0.143 -0.813 0.513 RESID 39 (V): 1.821 -0.141 -1.020 0.908 -0.023 0.449 RESID 40 (L): -1.245 -0.147 0.959 0.151 -0.579 0.021 RESID 41 (E): -3.174 0.115 1.489 -0.776 -0.581 0.228 RESID 42 (A): 2.643 -0.012 1.316 0.416 -0.954 -0.210 RESID 43 (L): 0.140 -0.115 0.441 1.194 1.429 -0.057 RESID 44 (G): 0.978 ----- 0.282 0.622 ----- 0.397 RESID 45 (L): 0.127 -0.292 -0.006 0.740 -0.561 -0.272 RESID 46 (E): 0.836 -0.038 1.239 -0.003 -0.939 -0.488 RESID 47 (Y): -0.329 -0.032 -1.011 0.437 0.836 0.042 RESID 48 (T): -0.077 -0.193 -1.009 0.627 -0.014 0.113 RESID 49 (S): 0.803 0.542 0.524 -0.918 1.939 0.143 RESID 50 (F): 0.060 0.128 -0.753 0.556 1.581 -0.270 RESID 51 (D): -2.225 0.074 1.489 0.092 1.058 -0.165 RESID 52 (V): 2.026 -0.076 -0.295 -1.429 -0.566 1.466 RESID 53 (L): -2.302 0.062 0.181 -1.216 -0.269 0.684 RESID 54 (A): -0.262 -0.022 -0.066 0.422 0.609 -0.808 RESID 55 (H): -4.408 0.098 0.912 -0.153 1.482 -0.802 RESID 56 (P): ----- 0.038 ----- 0.165 -0.249 ----- RESID 57 (V): ----- 0.213 -0.252 -0.673 -0.732 1.933 RESID 58 (V): 1.283 -0.254 -0.707 -0.431 -0.008 -0.359 RESID 59 (R): -1.031 -0.187 0.054 0.470 0.441 -0.282 RESID 60 (S): -2.989 -0.051 -0.347 -0.128 -0.396 -0.457 RESID 61 (Y): 0.607 -0.224 0.606 -0.010 0.884 0.113 RESID 62 (V): -3.466 0.154 -0.621 -1.571 0.235 -0.039 RESID 63 (K): -0.579 -0.002 -0.990 -0.147 0.405 -0.306 RESID 64 (E): 0.866 -0.180 0.579 -0.322 -0.692 -0.347 RESID 65 (V): -1.264 -0.168 -0.050 0.152 -0.702 -0.145 RESID 66 (S): -3.083 -0.365 -0.182 -0.060 2.763 -0.370 RESID 67 (E): -0.668 -0.323 -0.626 1.258 0.140 0.168 RESID 68 (W): -3.117 0.343 ----- -1.047 1.036 0.199 RESID 69 (P): ----- 0.138 0.428 -0.452 -0.140 ----- RESID 70 (T): -1.449 0.051 -1.745 -1.614 0.744 -0.406 RESID 71 (I): 0.708 -0.048 -0.019 -1.749 0.202 0.179 RESID 72 (P): ----- 0.708 -0.141 -0.241 4.427 ----- RESID 73 (Q): -4.314 -0.325 -0.461 0.535 0.953 0.194 RESID 74 (L): 1.669 0.003 -1.856 0.685 0.902 -0.483 RESID 75 (F): 2.557 -0.261 0.082 0.570 -0.729 0.249 RESID 76 (I): -4.086 0.080 0.000 0.052 0.476 -0.516 RESID 77 (K): 3.349 0.255 -0.657 -0.538 1.224 1.181 RESID 78 (A): -2.236 -0.207 -0.694 -0.322 -0.265 0.760 RESID 79 (E): 1.627 0.045 -0.006 0.425 -0.123 0.556 RESID 80 (F): -0.341 0.125 0.792 0.426 -0.356 0.173 RESID 81 (V): 2.953 -0.039 -0.721 1.231 -1.083 -0.063 RESID 82 (G): -5.204 ----- 0.044 1.203 ----- -0.650 RESID 83 (G): -1.242 ----- -1.137 0.330 ----- -0.739 RESID 84 (L): -3.048 -0.354 -0.308 0.486 1.010 -0.002 RESID 85 (D): 0.478 -0.080 0.229 0.404 -0.888 0.143 RESID 86 (I): 1.846 -0.042 -0.474 -0.916 0.453 0.005 RESID 87 (V): 3.168 -0.365 -0.038 1.011 0.696 0.114 RESID 88 (T): -0.593 -0.154 0.254 0.722 0.032 0.826 RESID 89 (K): 0.407 -0.014 0.468 0.177 -0.075 -0.441 RESID 90 (M): -0.775 0.235 1.167 -0.696 1.649 0.385 RESID 91 (L): 3.597 0.205 0.472 0.357 0.118 0.934 RESID 92 (E): -0.863 0.012 -0.129 -0.107 0.003 -0.380 RESID 93 (S): -0.610 -0.023 1.147 0.051 0.677 0.203 RESID 94 (G): 0.761 ----- -0.618 -0.701 ----- -0.217 RESID 95 (D): 0.724 -0.076 0.623 0.362 0.505 0.571 RESID 96 (L): 1.853 0.012 -1.321 0.191 -1.020 0.400 RESID 97 (K): 0.279 0.021 -0.452 0.485 0.032 0.040 RESID 98 (K): -2.349 -0.065 -1.361 0.612 0.416 -0.100 RESID 99 (M): 0.241 -0.000 -0.417 0.316 0.006 0.202 RESID 100 (L): -0.912 -0.086 -0.211 0.530 -0.599 0.412 RESID 101 (R): -0.372 0.081 2.222 0.215 0.255 0.326 RESID 102 (D): 1.017 -0.095 0.415 0.584 -0.559 0.631 RESID 103 (K): -0.482 -0.138 0.457 0.770 -0.013 -0.143 RESID 104 (G): 1.188 ----- -0.217 0.846 ----- 0.503 RESID 105 (I): 3.385 -0.250 -0.927 0.670 -1.403 0.298 RESID 106 (T): 1.119 -0.065 -0.038 -0.350 0.350 -0.094 RESID 107 (C): -1.545 -0.459 0.300 0.088 -0.750 0.224 RESID 108 (R): 1.744 -0.079 -0.582 0.297 0.395 0.065 RESID 109 (D): -0.020 0.170 -1.524 -1.084 -0.102 0.044 DATA CS_STAT_INFO N RMS: 2.489 ppm Count: 100 Average Difference: 0.295 +/- 2.484 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 114 Average Difference: 0.011 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 106 Average Difference: 0.075 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 0.818 ppm Count: 108 Average Difference: -0.079 +/- 0.818 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 102 Average Difference: -0.160 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 101 Average Difference: -0.081 +/- 0.538 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.029 0.383 RESID 2 (A): C 177.283 177.283 176.765 0.518 RESID 2 (A): CA 52.284 52.284 52.470 -0.186 RESID 2 (A): CB 19.504 19.504 18.537 0.967 RESID 3 (M): N 121.052 121.052 124.731 -3.679 RESID 3 (M): HA 4.458 4.458 4.622 -0.164 RESID 3 (M): C 175.185 175.185 175.988 -0.803 RESID 3 (M): CA 56.001 56.001 55.623 0.378 RESID 3 (M): CB 34.282 34.282 33.722 0.560 RESID 3 (M): H 8.313 8.313 8.521 -0.208 RESID 4 (V): N 116.976 116.976 120.004 -3.028 RESID 4 (V): HA 4.642 4.642 4.695 -0.053 RESID 4 (V): C 176.976 176.976 175.976 1.000 RESID 4 (V): CA 59.752 59.752 59.171 0.581 RESID 4 (V): CB 34.878 34.878 33.986 0.892 RESID 4 (V): H 8.432 8.432 8.873 -0.441 RESID 5 (K): N 123.795 123.795 123.324 0.471 RESID 5 (K): HA 3.586 3.586 4.071 -0.485 RESID 5 (K): C 178.205 178.205 178.296 -0.091 RESID 5 (K): CA 61.062 61.062 59.764 1.298 RESID 5 (K): CB 32.223 32.223 32.469 -0.246 RESID 5 (K): H 8.725 8.725 8.787 -0.062 RESID 6 (K): N 117.559 117.559 118.699 -1.140 RESID 6 (K): HA 4.074 4.074 4.040 0.034 RESID 6 (K): C 176.976 176.976 178.503 -1.527 RESID 6 (K): CA 59.019 59.019 59.297 -0.278 RESID 6 (K): CB 32.658 32.658 32.035 0.623 RESID 6 (K): H 8.395 8.395 8.428 -0.033 RESID 7 (D): N 116.710 116.710 119.223 -2.513 RESID 7 (D): HA 4.364 4.364 4.493 -0.129 RESID 7 (D): C 179.180 179.180 178.500 0.680 RESID 7 (D): CA 57.410 57.410 57.150 0.260 RESID 7 (D): CB 40.875 40.875 40.574 0.301 RESID 7 (D): H 7.415 7.415 8.155 -0.740 RESID 8 (I): N 120.990 120.990 120.180 0.810 RESID 8 (I): HA 3.277 3.277 3.521 -0.244 RESID 8 (I): C 177.537 177.537 177.403 0.134 RESID 8 (I): CA 64.560 64.560 64.919 -0.359 RESID 8 (I): CB 37.069 37.069 37.524 -0.455 RESID 8 (I): H 7.302 7.302 7.465 -0.163 RESID 9 (D): N 120.214 120.214 121.316 -1.102 RESID 9 (D): HA 4.207 4.207 4.371 -0.164 RESID 9 (D): C 178.564 178.564 178.125 0.439 RESID 9 (D): CA 58.008 58.008 57.806 0.202 RESID 9 (D): CB 41.882 41.882 41.045 0.837 RESID 9 (D): H 7.884 7.884 8.238 -0.354 RESID 10 (D): N 117.314 117.314 117.761 -0.447 RESID 10 (D): HA 4.324 4.324 4.502 -0.178 RESID 10 (D): C 179.340 179.340 178.427 0.913 RESID 10 (D): CA 57.186 57.186 56.998 0.188 RESID 10 (D): CB 39.913 39.913 41.019 -1.106 RESID 10 (D): H 8.856 8.856 8.245 0.611 RESID 11 (T): N 119.032 119.032 116.029 3.003 RESID 11 (T): HA 4.061 4.061 4.125 -0.064 RESID 11 (T): C 175.574 175.574 176.358 -0.784 RESID 11 (T): CA 67.210 67.210 66.823 0.387 RESID 11 (T): CB 68.319 68.319 69.103 -0.784 RESID 11 (T): H 7.670 7.670 7.680 -0.010 RESID 12 (I): N 122.228 122.228 121.951 0.277 RESID 12 (I): HA 3.639 3.639 3.729 -0.090 RESID 12 (I): C 177.455 177.455 177.383 0.072 RESID 12 (I): CA 64.909 64.909 65.005 -0.096 RESID 12 (I): CB 37.578 37.578 37.706 -0.128 RESID 12 (I): H 8.303 8.303 8.379 -0.076 RESID 13 (K): N 114.462 114.462 116.764 -2.302 RESID 13 (K): HA 4.134 4.134 4.247 -0.113 RESID 13 (K): C 177.547 177.547 177.362 0.185 RESID 13 (K): CA 58.400 58.400 57.348 1.052 RESID 13 (K): CB 33.006 33.006 32.550 0.456 RESID 13 (K): H 7.709 7.709 8.000 -0.291 RESID 14 (S): N 112.642 112.642 114.992 -2.350 RESID 14 (S): HA 4.551 4.551 4.483 0.068 RESID 14 (S): C 174.532 174.532 174.951 -0.419 RESID 14 (S): CA 59.744 59.744 59.690 0.054 RESID 14 (S): CB 65.009 65.009 64.641 0.368 RESID 14 (S): H 7.749 7.749 7.644 0.105 RESID 15 (E): N 121.266 121.266 121.493 -0.227 RESID 15 (E): HA 4.564 4.564 4.363 0.201 RESID 15 (E): C 176.789 176.789 176.917 -0.128 RESID 15 (E): CA 54.445 54.445 55.594 -1.149 RESID 15 (E): CB 30.326 30.326 30.786 -0.460 RESID 15 (E): H 8.101 8.101 8.194 -0.093 RESID 16 (D): N 122.253 122.253 121.022 1.231 RESID 16 (D): HA 4.340 4.340 4.663 -0.323 RESID 16 (D): C 176.469 176.469 175.899 0.570 RESID 16 (D): CA 58.759 58.759 56.700 2.059 RESID 16 (D): CB 40.818 40.818 42.158 -1.340 RESID 16 (D): H 8.685 8.685 8.792 -0.107 RESID 17 (V): N 118.536 118.536 117.957 0.579 RESID 17 (V): HA 4.915 4.915 4.925 -0.010 RESID 17 (V): C 174.452 174.452 173.986 0.466 RESID 17 (V): CA 61.903 61.903 61.098 0.805 RESID 17 (V): CB 34.377 34.377 35.047 -0.670 RESID 17 (V): H 8.547 8.547 7.743 0.804 RESID 18 (V): N 125.917 125.917 126.451 -0.534 RESID 18 (V): HA 5.255 5.255 5.315 -0.060 RESID 18 (V): C 174.158 174.158 174.640 -0.482 RESID 18 (V): CA 60.102 60.102 60.159 -0.057 RESID 18 (V): CB 36.055 36.055 35.908 0.147 RESID 18 (V): H 8.755 8.755 9.008 -0.253 RESID 19 (T): N 120.107 120.107 118.775 1.332 RESID 19 (T): HA 5.795 5.795 5.235 0.560 RESID 19 (T): C 171.126 171.126 172.787 -1.661 RESID 19 (T): CA 58.118 58.118 60.252 -2.134 RESID 19 (T): CB 72.547 72.547 71.682 0.865 RESID 19 (T): H 8.938 8.938 8.378 0.560 RESID 20 (F): N 125.287 125.287 125.747 -0.460 RESID 20 (F): HA 5.504 5.504 5.494 0.010 RESID 20 (F): C 175.200 175.200 175.083 0.117 RESID 20 (F): CA 56.498 56.498 56.920 -0.422 RESID 20 (F): CB 41.661 41.661 41.127 0.534 RESID 20 (F): H 8.230 8.230 8.721 -0.491 RESID 21 (I): N 114.660 114.660 116.938 -2.278 RESID 21 (I): HA 4.812 4.812 4.873 -0.061 RESID 21 (I): C 173.918 173.918 173.979 -0.061 RESID 21 (I): CA 59.363 59.363 59.084 0.279 RESID 21 (I): CB 43.820 43.820 42.513 1.307 RESID 21 (I): H 9.042 9.042 9.421 -0.379 RESID 22 (K): N 117.197 117.197 122.540 -5.343 RESID 22 (K): HA 4.603 4.603 4.611 -0.008 RESID 22 (K): C 175.935 175.935 175.495 0.440 RESID 22 (K): CA 56.698 56.698 54.785 1.913 RESID 22 (K): CB 33.193 33.193 32.229 0.964 RESID 22 (K): H 8.581 8.581 8.633 -0.052 RESID 23 (G): N 117.108 117.108 108.590 8.518 RESID 23 (G): C 170.793 170.793 172.519 -1.726 RESID 23 (G): CA 44.637 44.637 44.717 -0.080 RESID 23 (G): H 9.178 9.178 7.515 1.663 RESID 24 (L): N 117.859 117.859 121.057 -3.198 RESID 24 (L): HA 4.860 4.860 4.604 0.256 RESID 24 (L): C 176.709 176.709 176.042 0.667 RESID 24 (L): CA 51.950 51.950 53.647 -1.697 RESID 24 (L): CB 43.008 43.008 41.432 1.576 RESID 24 (L): H 7.162 7.162 7.954 -0.792 RESID 25 (P): HA 3.953 3.953 4.398 -0.445 RESID 25 (P): C 177.190 177.190 177.568 -0.378 RESID 25 (P): CA 66.322 66.322 65.198 1.124 RESID 25 (P): CB 31.724 31.724 32.177 -0.453 RESID 26 (E): N 111.260 111.260 117.148 -5.888 RESID 26 (E): HA 4.205 4.205 4.304 -0.099 RESID 26 (E): C 176.429 176.429 176.446 -0.017 RESID 26 (E): CA 56.743 56.743 57.012 -0.269 RESID 26 (E): CB 28.698 28.698 29.525 -0.827 RESID 26 (E): H 8.807 8.807 8.414 0.393 RESID 27 (A): N 122.547 122.547 123.441 -0.894 RESID 27 (A): HA 4.587 4.587 4.627 -0.040 RESID 27 (A): C 172.342 172.342 174.918 -2.576 RESID 27 (A): CA 50.884 50.884 49.917 0.967 RESID 27 (A): CB 18.695 18.695 18.858 -0.163 RESID 27 (A): H 7.856 7.856 7.760 0.096 RESID 28 (P): HA 4.642 4.642 4.552 0.090 RESID 28 (P): C 178.512 178.512 176.328 2.184 RESID 28 (P): CA 63.106 63.106 62.619 0.487 RESID 28 (P): CB 32.065 32.065 32.878 -0.813 RESID 29 (M): N 119.426 119.426 120.349 -0.923 RESID 29 (M): HA 4.758 4.758 4.594 0.164 RESID 29 (M): C 175.374 175.374 175.542 -0.168 RESID 29 (M): CA 54.594 54.594 56.522 -1.928 RESID 29 (M): CB 33.036 33.036 33.198 -0.162 RESID 29 (M): H 8.828 8.828 8.522 0.306 RESID 30 (C): N 116.089 116.089 116.518 -0.429 RESID 30 (C): HA 4.852 4.852 4.595 0.257 RESID 30 (C): C 176.028 176.028 174.420 1.608 RESID 30 (C): CA 58.725 58.725 57.625 1.100 RESID 30 (C): CB 33.259 33.259 31.775 1.484 RESID 30 (C): H 7.455 7.455 7.558 -0.103 RESID 31 (A): HA 4.080 4.080 4.008 0.072 RESID 31 (A): C 180.222 180.222 178.382 1.840 RESID 31 (A): CA 54.694 54.694 54.692 0.002 RESID 31 (A): CB 18.681 18.681 18.422 0.259 RESID 32 (Y): N 121.972 121.972 116.674 5.298 RESID 32 (Y): HA 4.333 4.333 4.245 0.088 RESID 32 (Y): C 178.673 178.673 178.275 0.398 RESID 32 (Y): CA 59.929 59.929 60.714 -0.785 RESID 32 (Y): CB 37.037 37.037 37.379 -0.342 RESID 32 (Y): H 8.846 8.846 8.297 0.549 RESID 33 (S): N 125.375 125.375 115.316 10.059 RESID 33 (S): HA 4.013 4.013 4.235 -0.222 RESID 33 (S): C 174.906 174.906 176.251 -1.345 RESID 33 (S): CA 64.417 64.417 62.583 1.834 RESID 33 (S): CB 62.687 62.687 62.562 0.125 RESID 33 (S): H 10.272 10.272 7.947 2.325 RESID 34 (K): N 121.216 121.216 122.780 -1.564 RESID 34 (K): HA 3.853 3.853 4.032 -0.179 RESID 34 (K): C 177.083 177.083 178.808 -1.725 RESID 34 (K): CA 59.663 59.663 58.800 0.863 RESID 34 (K): CB 32.150 32.150 32.259 -0.109 RESID 34 (K): H 8.024 8.024 7.703 0.321 RESID 35 (R): N 117.269 117.269 119.437 -2.168 RESID 35 (R): HA 4.149 4.149 4.109 0.040 RESID 35 (R): C 178.058 178.058 178.768 -0.710 RESID 35 (R): CA 58.976 58.976 58.361 0.615 RESID 35 (R): CB 29.712 29.712 29.740 -0.028 RESID 35 (R): H 7.559 7.559 8.176 -0.617 RESID 36 (M): N 117.954 117.954 120.119 -2.165 RESID 36 (M): HA 4.068 4.068 4.199 -0.131 RESID 36 (M): C 176.963 176.963 178.325 -1.362 RESID 36 (M): CA 58.195 58.195 58.442 -0.247 RESID 36 (M): CB 31.742 31.742 32.221 -0.479 RESID 36 (M): H 8.027 8.027 8.284 -0.257 RESID 37 (I): N 118.650 118.650 118.513 0.137 RESID 37 (I): HA 3.520 3.520 3.528 -0.008 RESID 37 (I): C 177.631 177.631 177.758 -0.127 RESID 37 (I): CA 61.873 61.873 63.503 -1.630 RESID 37 (I): CB 35.172 35.172 36.164 -0.992 RESID 37 (I): H 7.825 7.825 7.551 0.274 RESID 38 (D): N 119.229 119.229 120.809 -1.580 RESID 38 (D): HA 4.330 4.330 4.367 -0.037 RESID 38 (D): C 180.208 180.208 178.770 1.438 RESID 38 (D): CA 57.530 57.530 57.775 -0.245 RESID 38 (D): CB 39.970 39.970 40.777 -0.807 RESID 38 (D): H 8.629 8.629 8.065 0.564 RESID 39 (V): N 121.475 121.475 120.439 1.036 RESID 39 (V): HA 3.575 3.575 3.640 -0.065 RESID 39 (V): C 177.056 177.056 177.976 -0.920 RESID 39 (V): CA 66.810 66.810 66.713 0.097 RESID 39 (V): CB 31.495 31.495 31.708 -0.213 RESID 39 (V): H 7.879 7.879 8.017 -0.138 RESID 40 (L): N 118.145 118.145 119.008 -0.863 RESID 40 (L): HA 3.774 3.774 3.893 -0.119 RESID 40 (L): C 179.794 179.794 179.102 0.692 RESID 40 (L): CA 58.164 58.164 58.060 0.104 RESID 40 (L): CB 40.597 40.597 41.035 -0.438 RESID 40 (L): H 7.574 7.574 7.479 0.095 RESID 41 (E): N 116.305 116.305 118.855 -2.550 RESID 41 (E): HA 4.297 4.297 4.251 0.046 RESID 41 (E): C 181.117 181.117 179.204 1.913 RESID 41 (E): CA 58.552 58.552 58.388 0.164 RESID 41 (E): CB 29.121 29.121 29.515 -0.394 RESID 41 (E): H 8.871 8.871 8.567 0.304 RESID 42 (A): N 124.797 124.797 121.560 3.237 RESID 42 (A): HA 4.165 4.165 4.197 -0.032 RESID 42 (A): C 180.275 180.275 178.881 1.394 RESID 42 (A): CA 54.980 54.980 54.395 0.585 RESID 42 (A): CB 17.659 17.659 18.817 -1.158 RESID 42 (A): H 8.285 8.285 8.410 -0.125 RESID 43 (L): N 115.767 115.767 115.207 0.560 RESID 43 (L): HA 4.249 4.249 4.528 -0.279 RESID 43 (L): C 177.177 177.177 176.924 0.253 RESID 43 (L): CA 55.406 55.406 54.500 0.906 RESID 43 (L): CB 43.483 43.483 42.371 1.112 RESID 43 (L): H 7.528 7.528 7.694 -0.166 RESID 44 (G): N 108.593 108.593 107.374 1.219 RESID 44 (G): C 175.011 175.011 174.726 0.285 RESID 44 (G): CA 46.341 46.341 45.495 0.847 RESID 44 (G): H 7.927 7.927 7.427 0.500 RESID 45 (L): N 117.269 117.269 117.438 -0.169 RESID 45 (L): HA 4.452 4.452 4.757 -0.305 RESID 45 (L): C 176.976 176.976 176.893 0.083 RESID 45 (L): CA 54.400 54.400 53.791 0.609 RESID 45 (L): CB 42.716 42.716 43.148 -0.432 RESID 45 (L): H 7.482 7.482 8.101 -0.619 RESID 46 (E): N 121.177 121.177 120.936 0.241 RESID 46 (E): HA 4.463 4.463 4.461 0.002 RESID 46 (E): C 176.135 176.135 175.090 1.045 RESID 46 (E): CA 55.524 55.524 55.398 0.126 RESID 46 (E): CB 30.233 30.233 30.839 -0.606 RESID 46 (E): H 8.250 8.250 8.681 -0.431 RESID 47 (Y): N 119.617 119.617 119.605 0.012 RESID 47 (Y): HA 5.298 5.298 5.370 -0.072 RESID 47 (Y): C 173.798 173.798 174.752 -0.954 RESID 47 (Y): CA 55.824 55.824 55.523 0.301 RESID 47 (Y): CB 41.071 41.071 40.123 0.948 RESID 47 (Y): H 7.874 7.874 7.726 0.148 RESID 48 (T): N 117.577 117.577 117.956 -0.379 RESID 48 (T): HA 4.266 4.266 4.526 -0.260 RESID 48 (T): C 171.941 171.941 173.052 -1.111 RESID 48 (T): CA 62.299 62.299 61.530 0.769 RESID 48 (T): CB 70.899 70.899 70.598 0.301 RESID 48 (T): H 8.549 8.549 8.417 0.132 RESID 49 (S): N 121.488 121.488 121.163 0.325 RESID 49 (S): HA 5.516 5.516 5.025 0.491 RESID 49 (S): C 173.691 173.691 173.334 0.357 RESID 49 (S): CA 55.758 55.758 56.990 -1.232 RESID 49 (S): CB 66.386 66.386 64.505 1.881 RESID 49 (S): H 8.536 8.536 8.435 0.101 RESID 50 (F): N 124.791 124.791 123.911 0.880 RESID 50 (F): HA 4.715 4.715 4.610 0.105 RESID 50 (F): C 173.608 173.608 174.173 -0.565 RESID 50 (F): CA 57.339 57.339 57.044 0.295 RESID 50 (F): CB 43.529 43.529 42.416 1.113 RESID 50 (F): H 8.627 8.627 8.835 -0.208 RESID 51 (D): N 120.606 120.606 122.715 -2.109 RESID 51 (D): HA 5.370 5.370 5.590 -0.220 RESID 51 (D): C 178.779 178.779 177.433 1.346 RESID 51 (D): CA 52.234 52.234 52.734 -0.500 RESID 51 (D): CB 42.175 42.175 42.822 -0.647 RESID 51 (D): H 8.415 8.415 8.558 -0.143 RESID 52 (V): N 119.623 119.623 119.098 0.525 RESID 52 (V): HA 4.106 4.106 4.110 -0.004 RESID 52 (V): C 176.682 176.682 176.678 0.004 RESID 52 (V): CA 63.327 63.327 64.410 -1.083 RESID 52 (V): CB 31.774 31.774 32.129 -0.355 RESID 52 (V): H 9.307 9.307 8.175 1.132 RESID 53 (L): N 118.392 118.392 119.458 -1.066 RESID 53 (L): HA 4.258 4.258 4.305 -0.047 RESID 53 (L): C 179.153 179.153 177.510 1.643 RESID 53 (L): CA 55.763 55.763 56.260 -0.497 RESID 53 (L): CB 41.035 41.035 41.224 -0.189 RESID 53 (L): H 9.008 9.008 8.115 0.893 RESID 54 (A): N 119.577 119.577 120.107 -0.530 RESID 54 (A): HA 4.240 4.240 4.422 -0.182 RESID 54 (A): C 177.657 177.657 176.818 0.839 RESID 54 (A): CA 53.388 53.388 52.586 0.802 RESID 54 (A): CB 20.119 20.119 20.519 -0.400 RESID 54 (A): H 7.304 7.304 7.796 -0.492 RESID 55 (H): N 114.383 114.383 117.280 -2.897 RESID 55 (H): HA 5.124 5.124 4.819 0.305 RESID 55 (H): C 174.238 174.238 173.139 1.099 RESID 55 (H): CA 54.094 54.094 54.970 -0.876 RESID 55 (H): CB 33.789 33.789 32.421 1.368 RESID 55 (H): H 6.894 6.894 7.754 -0.860 RESID 56 (P): HA 4.326 4.326 4.410 -0.084 RESID 56 (P): CA 65.262 65.262 64.956 0.306 RESID 56 (P): CB 32.041 32.041 32.566 -0.525 RESID 57 (V): HA 3.987 3.987 3.710 0.277 RESID 57 (V): C 177.804 177.804 178.118 -0.314 RESID 57 (V): CA 65.327 65.327 67.093 -1.766 RESID 57 (V): CB 31.221 31.221 31.700 -0.479 RESID 57 (V): H 9.778 9.778 7.987 1.791 RESID 58 (V): N 120.641 120.641 118.364 2.277 RESID 58 (V): HA 3.532 3.532 3.788 -0.256 RESID 58 (V): C 177.270 177.270 177.619 -0.349 RESID 58 (V): CA 65.910 65.910 66.573 -0.663 RESID 58 (V): CB 31.422 31.422 31.649 -0.227 RESID 58 (V): H 7.540 7.540 7.845 -0.305 RESID 59 (R): N 118.263 118.263 118.699 -0.436 RESID 59 (R): HA 3.914 3.914 4.115 -0.201 RESID 59 (R): C 178.579 178.579 178.559 0.020 RESID 59 (R): CA 59.979 59.979 59.212 0.768 RESID 59 (R): CB 29.952 29.952 29.579 0.373 RESID 59 (R): H 7.536 7.536 7.538 -0.002 RESID 60 (S): N 113.091 113.091 115.822 -2.731 RESID 60 (S): HA 4.161 4.161 4.236 -0.075 RESID 60 (S): C 175.761 175.761 176.059 -0.298 RESID 60 (S): CA 61.435 61.435 61.467 -0.031 RESID 60 (S): CB 62.721 62.721 63.297 -0.576 RESID 60 (S): H 8.204 8.204 8.058 0.146 RESID 61 (Y): N 123.436 123.436 122.974 0.462 RESID 61 (Y): HA 3.882 3.882 4.070 -0.188 RESID 61 (Y): C 177.731 177.731 177.178 0.553 RESID 61 (Y): CA 62.028 62.028 62.404 -0.376 RESID 61 (Y): CB 39.155 39.155 38.279 0.876 RESID 61 (Y): H 8.024 8.024 7.898 0.126 RESID 62 (V): N 115.253 115.253 114.911 0.342 RESID 62 (V): HA 3.529 3.529 3.792 -0.263 RESID 62 (V): C 176.990 176.990 177.687 -0.697 RESID 62 (V): CA 65.224 65.224 64.898 0.326 RESID 62 (V): CB 31.436 31.436 31.038 0.398 RESID 62 (V): H 7.754 7.754 7.429 0.325 RESID 63 (K): N 117.543 117.543 120.038 -2.495 RESID 63 (K): HA 4.029 4.029 4.112 -0.083 RESID 63 (K): C 177.549 177.549 179.175 -1.626 RESID 63 (K): CA 58.327 58.327 58.883 -0.556 RESID 63 (K): CB 32.761 32.761 32.192 0.569 RESID 63 (K): H 7.367 7.367 7.422 -0.055 RESID 64 (E): N 116.093 116.093 116.900 -0.807 RESID 64 (E): HA 4.114 4.114 4.321 -0.207 RESID 64 (E): C 177.547 177.547 177.727 -0.180 RESID 64 (E): CA 57.505 57.505 58.264 -0.759 RESID 64 (E): CB 30.377 30.377 31.088 -0.711 RESID 64 (E): H 7.701 7.701 8.131 -0.430 RESID 65 (V): N 116.739 116.739 119.284 -2.545 RESID 65 (V): HA 3.835 3.835 3.876 -0.041 RESID 65 (V): C 176.335 176.335 177.229 -0.894 RESID 65 (V): CA 63.496 63.496 64.456 -0.960 RESID 65 (V): CB 32.243 32.243 32.553 -0.310 RESID 65 (V): H 7.608 7.608 8.170 -0.562 RESID 66 (S): N 114.353 114.353 114.692 -0.339 RESID 66 (S): HA 4.230 4.230 4.071 0.159 RESID 66 (S): C 174.345 174.345 174.892 -0.547 RESID 66 (S): CA 58.038 58.038 59.459 -1.421 RESID 66 (S): CB 63.898 63.898 63.608 0.290 RESID 66 (S): H 7.526 7.526 7.946 -0.420 RESID 67 (E): N 121.681 121.681 116.195 5.486 RESID 67 (E): HA 3.865 3.865 3.982 -0.117 RESID 67 (E): C 175.748 175.748 175.027 0.721 RESID 67 (E): CA 57.845 57.845 57.253 0.592 RESID 67 (E): CB 29.380 29.380 27.876 1.504 RESID 67 (E): H 7.966 7.966 7.905 0.061 RESID 68 (W): N 119.264 119.264 120.636 -1.372 RESID 68 (W): HA 4.935 4.935 5.011 -0.076 RESID 68 (W): CA 53.856 53.856 54.263 -0.407 RESID 68 (W): CB 30.717 30.717 31.986 -1.269 RESID 68 (W): H 7.633 7.633 7.769 -0.136 RESID 69 (P): HA 4.442 4.442 4.388 0.054 RESID 69 (P): C 176.375 176.375 176.062 0.313 RESID 69 (P): CA 63.567 63.567 64.100 -0.533 RESID 69 (P): CB 31.513 31.513 31.777 -0.264 RESID 70 (T): N 114.312 114.312 116.017 -1.705 RESID 70 (T): HA 4.344 4.344 4.251 0.093 RESID 70 (T): C 172.275 172.275 173.677 -1.402 RESID 70 (T): CA 61.465 61.465 63.522 -2.057 RESID 70 (T): CB 70.433 70.433 69.652 0.781 RESID 70 (T): H 7.162 7.162 7.472 -0.310 RESID 71 (I): N 123.770 123.770 122.825 0.945 RESID 71 (I): HA 4.502 4.502 4.544 -0.042 RESID 71 (I): C 175.106 175.106 174.359 0.747 RESID 71 (I): CA 55.755 55.755 57.839 -2.084 RESID 71 (I): CB 40.077 40.077 39.624 0.452 RESID 71 (I): H 8.398 8.398 8.294 0.104 RESID 72 (P): HA 5.558 5.558 4.921 0.637 RESID 72 (P): C 175.507 175.507 175.596 -0.089 RESID 72 (P): CA 62.438 62.438 62.616 -0.178 RESID 72 (P): CB 37.656 37.656 33.424 4.232 RESID 73 (Q): N 112.013 112.013 115.884 -3.871 RESID 73 (Q): HA 5.092 5.092 5.286 -0.194 RESID 73 (Q): C 174.559 174.559 174.789 -0.230 RESID 73 (Q): CA 55.529 55.529 54.901 0.628 RESID 73 (Q): CB 34.440 34.440 33.665 0.775 RESID 73 (Q): H 8.521 8.521 8.667 -0.146 RESID 74 (L): N 124.684 124.684 121.795 2.889 RESID 74 (L): HA 5.332 5.332 5.272 0.060 RESID 74 (L): C 172.761 172.761 174.631 -1.870 RESID 74 (L): CA 54.555 54.555 53.762 0.793 RESID 74 (L): CB 47.043 47.043 45.972 1.071 RESID 74 (L): H 8.266 8.266 8.662 -0.396 RESID 75 (F): N 126.827 126.827 123.172 3.655 RESID 75 (F): HA 5.243 5.243 5.352 -0.109 RESID 75 (F): C 174.813 174.813 174.637 0.176 RESID 75 (F): CA 57.068 57.068 56.744 0.324 RESID 75 (F): CB 42.649 42.649 43.527 -0.878 RESID 75 (F): H 9.692 9.692 9.219 0.473 RESID 76 (I): N 118.421 118.421 122.674 -4.253 RESID 76 (I): HA 5.103 5.103 4.886 0.217 RESID 76 (I): C 176.242 176.242 176.344 -0.102 RESID 76 (I): CA 59.193 59.193 59.126 0.067 RESID 76 (I): CB 40.525 40.525 39.883 0.642 RESID 76 (I): H 8.612 8.612 9.174 -0.562 RESID 77 (K): N 129.856 129.856 126.207 3.649 RESID 77 (K): HA 4.192 4.192 3.931 0.261 RESID 77 (K): C 175.887 175.887 176.201 -0.314 RESID 77 (K): CA 56.601 56.601 57.272 -0.671 RESID 77 (K): CB 30.599 30.599 29.317 1.282 RESID 77 (K): H 10.357 10.357 9.277 1.080 RESID 78 (A): N 114.323 114.323 115.825 -1.502 RESID 78 (A): HA 3.838 3.838 4.146 -0.308 RESID 78 (A): C 175.949 175.949 176.821 -0.872 RESID 78 (A): CA 53.518 53.518 53.615 -0.097 RESID 78 (A): CB 18.235 18.235 18.599 -0.364 RESID 78 (A): H 9.554 9.554 8.767 0.787 RESID 79 (E): N 120.498 120.498 118.585 1.913 RESID 79 (E): HA 4.764 4.764 4.899 -0.135 RESID 79 (E): C 175.200 175.200 175.052 0.148 RESID 79 (E): CA 54.771 54.771 54.733 0.038 RESID 79 (E): CB 32.002 32.002 32.415 -0.413 RESID 79 (E): H 8.219 8.219 7.859 0.360 RESID 80 (F): N 125.962 125.962 124.150 1.812 RESID 80 (F): HA 3.392 3.392 3.733 -0.341 RESID 80 (F): C 175.280 175.280 174.983 0.297 RESID 80 (F): CA 58.259 58.259 58.749 -0.490 RESID 80 (F): CB 38.548 38.548 39.139 -0.591 RESID 80 (F): H 8.935 8.935 8.680 0.255 RESID 81 (V): N 128.637 128.637 124.987 3.650 RESID 81 (V): HA 3.769 3.769 4.051 -0.282 RESID 81 (V): C 174.733 174.733 174.565 0.168 RESID 81 (V): CA 63.039 63.039 62.124 0.915 RESID 81 (V): CB 32.638 32.638 33.154 -0.516 RESID 81 (V): H 8.288 8.288 7.932 0.356 RESID 82 (G): N 100.310 100.310 104.500 -4.190 RESID 82 (G): C 172.515 172.515 172.373 0.142 RESID 82 (G): CA 45.220 45.220 44.397 0.823 RESID 82 (G): H 5.816 5.816 6.482 -0.666 RESID 83 (G): N 104.342 104.342 106.403 -2.061 RESID 83 (G): C 173.758 173.758 174.959 -1.201 RESID 83 (G): CA 43.823 43.823 43.743 0.080 RESID 83 (G): H 7.401 7.401 8.220 -0.819 RESID 84 (L): N 118.350 118.350 121.556 -3.206 RESID 84 (L): HA 3.781 3.781 4.140 -0.359 RESID 84 (L): C 178.245 178.245 178.715 -0.470 RESID 84 (L): CA 58.254 58.254 57.955 0.299 RESID 84 (L): CB 42.602 42.602 41.601 1.001 RESID 84 (L): H 8.807 8.807 8.657 0.150 RESID 85 (D): N 118.373 118.373 117.747 0.626 RESID 85 (D): HA 4.266 4.266 4.418 -0.152 RESID 85 (D): C 178.296 178.296 178.181 0.115 RESID 85 (D): CA 57.612 57.612 57.043 0.569 RESID 85 (D): CB 39.499 39.499 40.309 -0.810 RESID 85 (D): H 8.697 8.697 8.621 0.076 RESID 86 (I): N 120.495 120.495 118.864 1.631 RESID 86 (I): HA 3.846 3.846 3.906 -0.060 RESID 86 (I): C 177.657 177.657 178.095 -0.438 RESID 86 (I): CA 62.858 62.858 63.606 -0.748 RESID 86 (I): CB 37.513 37.513 37.189 0.324 RESID 86 (I): H 7.605 7.605 7.576 0.029 RESID 87 (V): N 120.596 120.596 116.566 4.030 RESID 87 (V): HA 3.307 3.307 3.670 -0.363 RESID 87 (V): C 177.629 177.629 177.770 -0.141 RESID 87 (V): CA 67.711 67.711 66.479 1.232 RESID 87 (V): CB 31.665 31.665 31.244 0.421 RESID 87 (V): H 7.934 7.934 8.257 -0.323 RESID 88 (T): N 112.971 112.971 113.522 -0.551 RESID 88 (T): HA 3.822 3.822 4.088 -0.266 RESID 88 (T): C 176.896 176.896 176.582 0.314 RESID 88 (T): CA 66.898 66.898 65.878 1.020 RESID 88 (T): CB 68.370 68.370 68.477 -0.107 RESID 88 (T): H 8.719 8.719 7.901 0.818 RESID 89 (K): N 123.633 123.633 123.256 0.377 RESID 89 (K): HA 4.149 4.149 4.148 0.001 RESID 89 (K): C 179.648 179.648 178.836 0.812 RESID 89 (K): CA 59.626 59.626 59.484 0.142 RESID 89 (K): CB 32.088 32.088 32.120 -0.032 RESID 89 (K): H 7.568 7.568 8.128 -0.560 RESID 90 (M): N 118.147 118.147 119.258 -1.111 RESID 90 (M): HA 4.333 4.333 4.201 0.132 RESID 90 (M): C 179.634 179.634 179.163 0.471 RESID 90 (M): CA 58.590 58.590 59.149 -0.559 RESID 90 (M): CB 34.033 34.033 32.640 1.393 RESID 90 (M): H 8.520 8.520 8.457 0.063 RESID 91 (L): N 124.789 124.789 121.556 3.233 RESID 91 (L): HA 4.200 4.200 3.924 0.276 RESID 91 (L): C 179.696 179.696 178.499 1.197 RESID 91 (L): CA 58.081 58.081 57.743 0.338 RESID 91 (L): CB 41.861 41.861 41.878 -0.017 RESID 91 (L): H 8.792 8.792 7.946 0.846 RESID 92 (E): N 118.965 118.965 117.856 1.109 RESID 92 (E): HA 4.017 4.017 4.040 -0.023 RESID 92 (E): C 178.352 178.352 178.702 -0.350 RESID 92 (E): CA 59.078 59.078 58.775 0.303 RESID 92 (E): CB 29.691 29.691 29.807 -0.116 RESID 92 (E): H 7.999 7.999 7.827 0.172 RESID 93 (S): N 111.381 111.381 112.541 -1.160 RESID 93 (S): HA 4.406 4.406 4.387 0.019 RESID 93 (S): C 175.948 175.948 175.941 0.007 RESID 93 (S): CA 59.192 59.192 58.898 0.294 RESID 93 (S): CB 64.227 64.227 64.087 0.140 RESID 93 (S): H 8.270 8.270 8.305 -0.035 RESID 94 (G): N 109.172 109.172 110.331 -1.159 RESID 94 (G): C 174.906 174.906 175.599 -0.693 RESID 94 (G): CA 45.383 45.383 45.679 -0.297 RESID 94 (G): H 7.406 7.406 7.876 -0.470 RESID 95 (D): N 122.640 122.640 122.650 -0.010 RESID 95 (D): HA 4.479 4.479 4.447 0.032 RESID 95 (D): C 178.486 178.486 177.767 0.719 RESID 95 (D): CA 57.251 57.251 57.701 -0.450 RESID 95 (D): CB 41.370 41.370 40.695 0.675 RESID 95 (D): H 8.337 8.337 7.633 0.704 RESID 96 (L): N 122.329 122.329 119.779 2.550 RESID 96 (L): HA 4.081 4.081 4.074 0.007 RESID 96 (L): C 177.070 177.070 178.196 -1.126 RESID 96 (L): CA 57.960 57.960 58.209 -0.249 RESID 96 (L): CB 40.902 40.902 41.629 -0.727 RESID 96 (L): H 7.992 7.992 8.168 -0.176 RESID 97 (K): N 118.159 118.159 118.302 -0.143 RESID 97 (K): HA 3.921 3.921 3.897 0.024 RESID 97 (K): C 178.245 178.245 178.935 -0.690 RESID 97 (K): CA 60.100 60.100 59.914 0.186 RESID 97 (K): CB 31.928 31.928 31.942 -0.014 RESID 97 (K): H 8.254 8.254 8.301 -0.047 RESID 98 (K): N 117.677 117.677 120.641 -2.964 RESID 98 (K): HA 3.937 3.937 4.069 -0.132 RESID 98 (K): C 177.471 177.471 178.875 -1.404 RESID 98 (K): CA 59.930 59.930 58.596 1.334 RESID 98 (K): CB 32.740 32.740 31.904 0.836 RESID 98 (K): H 7.388 7.388 7.825 -0.437 RESID 99 (M): N 119.426 119.426 119.249 0.177 RESID 99 (M): HA 4.138 4.138 4.153 -0.015 RESID 99 (M): C 178.018 178.018 178.512 -0.494 RESID 99 (M): CA 59.151 59.151 59.047 0.104 RESID 99 (M): CB 32.550 32.550 32.532 0.018 RESID 99 (M): H 7.934 7.934 8.062 -0.128 RESID 100 (L): N 118.006 118.006 119.189 -1.183 RESID 100 (L): HA 3.791 3.791 3.883 -0.092 RESID 100 (L): C 178.592 178.592 178.814 -0.222 RESID 100 (L): CA 58.602 58.602 58.143 0.459 RESID 100 (L): CB 40.700 40.700 41.358 -0.658 RESID 100 (L): H 8.131 8.131 7.981 0.150 RESID 101 (R): N 118.551 118.551 118.600 -0.049 RESID 101 (R): HA 4.126 4.126 3.958 0.168 RESID 101 (R): C 181.117 181.117 178.511 2.606 RESID 101 (R): CA 59.277 59.277 58.984 0.292 RESID 101 (R): CB 29.792 29.792 29.595 0.197 RESID 101 (R): H 8.045 8.045 7.802 0.243 RESID 102 (D): N 122.544 122.544 120.461 2.083 RESID 102 (D): HA 4.405 4.405 4.506 -0.101 RESID 102 (D): C 178.405 178.405 178.197 0.208 RESID 102 (D): CA 57.302 57.302 56.516 0.786 RESID 102 (D): CB 40.313 40.313 40.899 -0.586 RESID 102 (D): H 8.828 8.828 8.212 0.616 RESID 103 (K): N 116.177 116.177 116.945 -0.768 RESID 103 (K): HA 4.396 4.396 4.449 -0.053 RESID 103 (K): C 176.282 176.282 176.625 -0.343 RESID 103 (K): CA 55.324 55.324 55.001 0.323 RESID 103 (K): CB 32.715 32.715 32.909 -0.194 RESID 103 (K): H 7.847 7.847 8.032 -0.185 RESID 104 (G): N 108.597 108.597 107.275 1.322 RESID 104 (G): C 174.450 174.450 174.593 -0.143 RESID 104 (G): CA 46.323 46.323 45.294 1.029 RESID 104 (G): H 7.930 7.930 7.600 0.330 RESID 105 (I): N 123.232 123.232 120.496 2.736 RESID 105 (I): HA 4.109 4.109 4.270 -0.161 RESID 105 (I): C 175.374 175.374 176.350 -0.976 RESID 105 (I): CA 60.643 60.643 60.526 0.117 RESID 105 (I): CB 38.688 38.688 39.662 -0.974 RESID 105 (I): H 8.323 8.323 8.073 0.250 RESID 106 (T): N 123.522 123.522 123.070 0.452 RESID 106 (T): HA 4.155 4.155 4.211 -0.056 RESID 106 (T): C 173.223 173.223 173.283 -0.060 RESID 106 (T): CA 63.189 63.189 63.577 -0.388 RESID 106 (T): CB 69.242 69.242 68.245 0.997 RESID 106 (T): H 8.521 8.521 8.677 -0.156 RESID 107 (C): N 120.688 120.688 123.028 -2.340 RESID 107 (C): HA 4.867 4.867 5.444 -0.577 RESID 107 (C): C 173.798 173.798 173.621 0.177 RESID 107 (C): CA 56.552 56.552 56.337 0.214 RESID 107 (C): CB 30.462 30.462 31.232 -0.770 RESID 107 (C): H 8.247 8.247 8.058 0.189 RESID 108 (R): N 122.349 122.349 121.151 1.198 RESID 108 (R): HA 4.291 4.291 4.317 -0.026 RESID 108 (R): C 175.547 175.547 176.155 -0.608 RESID 108 (R): CA 56.300 56.300 56.392 -0.092 RESID 108 (R): CB 31.276 31.276 30.830 0.446 RESID 108 (R): H 8.512 8.512 8.493 0.019 RESID 109 (D): N 121.453 121.453 121.108 0.345 RESID 109 (D): HA 4.625 4.625 4.426 0.199 RESID 109 (D): C 174.973 174.973 176.485 -1.512 RESID 109 (D): CA 54.239 54.239 54.900 -0.661 RESID 109 (D): CB 40.956 40.956 40.817 0.139 RESID 109 (D): H 8.399 8.399 8.401 -0.002 N HA C CA CB H RESID 3 (M): -3.679 -0.164 -0.803 0.378 0.560 -0.208 RESID 4 (V): -3.028 -0.053 1.000 0.581 0.892 -0.441 RESID 5 (K): 0.471 -0.485 -0.091 1.298 -0.246 -0.062 RESID 6 (K): -1.140 0.034 -1.527 -0.278 0.623 -0.033 RESID 7 (D): -2.513 -0.129 0.680 0.260 0.301 -0.740 RESID 8 (I): 0.810 -0.244 0.134 -0.359 -0.455 -0.163 RESID 9 (D): -1.102 -0.164 0.439 0.202 0.837 -0.354 RESID 10 (D): -0.447 -0.178 0.913 0.188 -1.106 0.611 RESID 11 (T): 3.003 -0.064 -0.784 0.387 -0.784 -0.010 RESID 12 (I): 0.277 -0.090 0.072 -0.096 -0.128 -0.076 RESID 13 (K): -2.302 -0.113 0.185 1.052 0.456 -0.291 RESID 14 (S): -2.350 0.068 -0.419 0.054 0.368 0.105 RESID 15 (E): -0.227 0.201 -0.128 -1.149 -0.460 -0.093 RESID 16 (D): 1.231 -0.323 0.570 2.059 -1.340 -0.107 RESID 17 (V): 0.579 -0.010 0.466 0.805 -0.670 0.804 RESID 18 (V): -0.534 -0.060 -0.482 -0.057 0.147 -0.253 RESID 19 (T): 1.332 0.560 -1.661 -2.134 0.865 0.560 RESID 20 (F): -0.460 0.010 0.117 -0.422 0.534 -0.491 RESID 21 (I): -2.278 -0.061 -0.061 0.279 1.307 -0.379 RESID 22 (K): -5.343 -0.008 0.440 1.913 0.964 -0.052 RESID 23 (G): 8.518 ----- -1.726 -0.080 ----- 1.663 RESID 24 (L): -3.198 0.256 0.667 -1.697 1.576 -0.792 RESID 25 (P): ----- -0.445 -0.378 1.124 -0.453 ----- RESID 26 (E): -5.888 -0.099 -0.017 -0.269 -0.827 0.393 RESID 27 (A): -0.894 -0.040 -2.576 0.967 -0.163 0.096 RESID 28 (P): ----- 0.090 2.184 0.487 -0.813 ----- RESID 29 (M): -0.923 0.164 -0.168 -1.928 -0.162 0.306 RESID 30 (C): -0.429 0.257 1.608 1.100 1.484 -0.103 RESID 31 (A): ----- 0.072 1.840 0.002 0.259 ----- RESID 32 (Y): 5.298 0.088 0.398 -0.785 -0.342 0.549 RESID 33 (S): 10.059 -0.222 -1.345 1.834 0.125 2.325 RESID 34 (K): -1.564 -0.179 -1.725 0.863 -0.109 0.321 RESID 35 (R): -2.168 0.040 -0.710 0.615 -0.028 -0.617 RESID 36 (M): -2.165 -0.131 -1.362 -0.247 -0.479 -0.257 RESID 37 (I): 0.137 -0.008 -0.127 -1.630 -0.992 0.274 RESID 38 (D): -1.580 -0.037 1.438 -0.245 -0.807 0.564 RESID 39 (V): 1.036 -0.065 -0.920 0.097 -0.213 -0.138 RESID 40 (L): -0.863 -0.119 0.692 0.104 -0.438 0.095 RESID 41 (E): -2.550 0.046 1.913 0.164 -0.394 0.304 RESID 42 (A): 3.237 -0.032 1.394 0.585 -1.158 -0.125 RESID 43 (L): 0.560 -0.279 0.253 0.906 1.112 -0.166 RESID 44 (G): 1.219 ----- 0.285 0.847 ----- 0.500 RESID 45 (L): -0.169 -0.305 0.083 0.609 -0.432 -0.619 RESID 46 (E): 0.241 0.002 1.045 0.126 -0.606 -0.431 RESID 47 (Y): 0.012 -0.072 -0.954 0.301 0.948 0.148 RESID 48 (T): -0.379 -0.260 -1.111 0.769 0.301 0.132 RESID 49 (S): 0.325 0.491 0.357 -1.232 1.881 0.101 RESID 50 (F): 0.880 0.105 -0.565 0.295 1.113 -0.208 RESID 51 (D): -2.109 -0.220 1.346 -0.500 -0.647 -0.143 RESID 52 (V): 0.525 -0.004 0.004 -1.083 -0.355 1.132 RESID 53 (L): -1.066 -0.047 1.643 -0.497 -0.189 0.893 RESID 54 (A): -0.530 -0.182 0.839 0.802 -0.400 -0.492 RESID 55 (H): -2.897 0.305 1.099 -0.876 1.368 -0.860 RESID 56 (P): ----- -0.084 ----- 0.306 -0.525 ----- RESID 57 (V): ----- 0.277 -0.314 -1.766 -0.479 1.791 RESID 58 (V): 2.277 -0.256 -0.349 -0.663 -0.227 -0.305 RESID 59 (R): -0.436 -0.201 0.020 0.768 0.373 -0.002 RESID 60 (S): -2.731 -0.075 -0.298 -0.031 -0.576 0.146 RESID 61 (Y): 0.462 -0.188 0.553 -0.376 0.876 0.126 RESID 62 (V): 0.342 -0.263 -0.697 0.326 0.398 0.325 RESID 63 (K): -2.495 -0.083 -1.626 -0.556 0.569 -0.055 RESID 64 (E): -0.807 -0.207 -0.180 -0.759 -0.711 -0.430 RESID 65 (V): -2.545 -0.041 -0.894 -0.960 -0.310 -0.562 RESID 66 (S): -0.339 0.159 -0.547 -1.421 0.290 -0.420 RESID 67 (E): 5.486 -0.117 0.721 0.592 1.504 0.061 RESID 68 (W): -1.372 -0.076 ----- -0.407 -1.269 -0.136 RESID 69 (P): ----- 0.054 0.313 -0.533 -0.264 ----- RESID 70 (T): -1.705 0.093 -1.402 -2.057 0.781 -0.310 RESID 71 (I): 0.945 -0.042 0.747 -2.084 0.452 0.104 RESID 72 (P): ----- 0.637 -0.089 -0.178 4.232 ----- RESID 73 (Q): -3.871 -0.194 -0.230 0.628 0.775 -0.146 RESID 74 (L): 2.889 0.060 -1.870 0.793 1.071 -0.396 RESID 75 (F): 3.655 -0.109 0.176 0.324 -0.878 0.473 RESID 76 (I): -4.253 0.217 -0.102 0.067 0.642 -0.562 RESID 77 (K): 3.649 0.261 -0.314 -0.671 1.282 1.080 RESID 78 (A): -1.502 -0.308 -0.872 -0.097 -0.364 0.787 RESID 79 (E): 1.913 -0.135 0.148 0.038 -0.413 0.360 RESID 80 (F): 1.812 -0.341 0.297 -0.490 -0.591 0.255 RESID 81 (V): 3.650 -0.282 0.168 0.915 -0.516 0.356 RESID 82 (G): -4.190 ----- 0.142 0.823 ----- -0.666 RESID 83 (G): -2.061 ----- -1.201 0.080 ----- -0.819 RESID 84 (L): -3.206 -0.359 -0.470 0.299 1.001 0.150 RESID 85 (D): 0.626 -0.152 0.115 0.569 -0.810 0.076 RESID 86 (I): 1.631 -0.060 -0.438 -0.748 0.324 0.029 RESID 87 (V): 4.030 -0.363 -0.141 1.232 0.421 -0.323 RESID 88 (T): -0.551 -0.266 0.314 1.020 -0.107 0.818 RESID 89 (K): 0.377 0.001 0.812 0.142 -0.032 -0.560 RESID 90 (M): -1.111 0.132 0.471 -0.559 1.393 0.063 RESID 91 (L): 3.233 0.276 1.197 0.338 -0.017 0.846 RESID 92 (E): 1.109 -0.023 -0.350 0.303 -0.116 0.172 RESID 93 (S): -1.160 0.019 0.007 0.294 0.140 -0.035 RESID 94 (G): -1.159 ----- -0.693 -0.297 ----- -0.470 RESID 95 (D): -0.010 0.032 0.719 -0.450 0.675 0.704 RESID 96 (L): 2.550 0.007 -1.126 -0.249 -0.727 -0.176 RESID 97 (K): -0.143 0.024 -0.690 0.186 -0.014 -0.047 RESID 98 (K): -2.964 -0.132 -1.404 1.334 0.836 -0.437 RESID 99 (M): 0.177 -0.015 -0.494 0.104 0.018 -0.128 RESID 100 (L): -1.183 -0.092 -0.222 0.459 -0.658 0.150 RESID 101 (R): -0.049 0.168 2.606 0.292 0.197 0.243 RESID 102 (D): 2.083 -0.101 0.208 0.786 -0.586 0.616 RESID 103 (K): -0.768 -0.053 -0.343 0.323 -0.194 -0.185 RESID 104 (G): 1.322 ----- -0.143 1.029 ----- 0.330 RESID 105 (I): 2.736 -0.161 -0.976 0.117 -0.974 0.250 RESID 106 (T): 0.452 -0.056 -0.060 -0.388 0.997 -0.156 RESID 107 (C): -2.340 -0.577 0.177 0.214 -0.770 0.189 RESID 108 (R): 1.198 -0.026 -0.608 -0.092 0.446 0.019 RESID 109 (D): 0.345 0.199 -1.512 -0.661 0.139 -0.002 DATA CS_STAT_INFO N RMS: 2.546 ppm Count: 100 Average Difference: 0.090 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 114 Average Difference: 0.021 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 106 Average Difference: 0.054 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 0.831 ppm Count: 108 Average Difference: -0.042 +/- 0.834 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 102 Average Difference: -0.113 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 101 Average Difference: -0.063 +/- 0.535 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.794 -0.382 RESID 2 (A): C 177.283 177.283 175.891 1.392 RESID 2 (A): CA 52.284 52.284 51.593 0.691 RESID 2 (A): CB 19.504 19.504 21.911 -2.407 RESID 3 (M): N 121.052 121.052 122.170 -1.118 RESID 3 (M): HA 4.458 4.458 4.730 -0.272 RESID 3 (M): C 175.185 175.185 175.752 -0.567 RESID 3 (M): CA 56.001 56.001 54.969 1.032 RESID 3 (M): CB 34.282 34.282 34.112 0.170 RESID 3 (M): H 8.313 8.313 8.222 0.091 RESID 4 (V): N 116.976 116.976 119.618 -2.642 RESID 4 (V): HA 4.642 4.642 4.670 -0.028 RESID 4 (V): C 176.976 176.976 176.623 0.353 RESID 4 (V): CA 59.752 59.752 59.494 0.258 RESID 4 (V): CB 34.878 34.878 34.163 0.715 RESID 4 (V): H 8.432 8.432 8.740 -0.308 RESID 5 (K): N 123.795 123.795 124.061 -0.266 RESID 5 (K): HA 3.586 3.586 4.035 -0.449 RESID 5 (K): C 178.205 178.205 178.250 -0.045 RESID 5 (K): CA 61.062 61.062 60.070 0.992 RESID 5 (K): CB 32.223 32.223 32.124 0.099 RESID 5 (K): H 8.725 8.725 8.768 -0.043 RESID 6 (K): N 117.559 117.559 118.471 -0.912 RESID 6 (K): HA 4.074 4.074 4.079 -0.005 RESID 6 (K): C 176.976 176.976 178.178 -1.202 RESID 6 (K): CA 59.019 59.019 59.401 -0.382 RESID 6 (K): CB 32.658 32.658 32.022 0.636 RESID 6 (K): H 8.395 8.395 8.377 0.018 RESID 7 (D): N 116.710 116.710 119.869 -3.159 RESID 7 (D): HA 4.364 4.364 4.400 -0.036 RESID 7 (D): C 179.180 179.180 178.580 0.600 RESID 7 (D): CA 57.410 57.410 57.593 -0.183 RESID 7 (D): CB 40.875 40.875 40.442 0.433 RESID 7 (D): H 7.415 7.415 8.090 -0.675 RESID 8 (I): N 120.990 120.990 119.903 1.087 RESID 8 (I): HA 3.277 3.277 3.561 -0.284 RESID 8 (I): C 177.537 177.537 177.660 -0.123 RESID 8 (I): CA 64.560 64.560 64.667 -0.107 RESID 8 (I): CB 37.069 37.069 37.344 -0.275 RESID 8 (I): H 7.302 7.302 7.287 0.015 RESID 9 (D): N 120.214 120.214 120.879 -0.665 RESID 9 (D): HA 4.207 4.207 4.447 -0.240 RESID 9 (D): C 178.564 178.564 178.516 0.048 RESID 9 (D): CA 58.008 58.008 57.475 0.533 RESID 9 (D): CB 41.882 41.882 41.070 0.812 RESID 9 (D): H 7.884 7.884 8.230 -0.346 RESID 10 (D): N 117.314 117.314 118.867 -1.553 RESID 10 (D): HA 4.324 4.324 4.528 -0.204 RESID 10 (D): C 179.340 179.340 178.617 0.723 RESID 10 (D): CA 57.186 57.186 57.099 0.087 RESID 10 (D): CB 39.913 39.913 40.474 -0.562 RESID 10 (D): H 8.856 8.856 8.519 0.337 RESID 11 (T): N 119.032 119.032 117.628 1.404 RESID 11 (T): HA 4.061 4.061 4.049 0.012 RESID 11 (T): C 175.574 175.574 176.194 -0.620 RESID 11 (T): CA 67.210 67.210 67.221 -0.011 RESID 11 (T): CB 68.319 68.319 68.679 -0.360 RESID 11 (T): H 7.670 7.670 7.691 -0.021 RESID 12 (I): N 122.228 122.228 120.986 1.242 RESID 12 (I): HA 3.639 3.639 3.634 0.005 RESID 12 (I): C 177.455 177.455 177.167 0.288 RESID 12 (I): CA 64.909 64.909 64.932 -0.023 RESID 12 (I): CB 37.578 37.578 37.706 -0.128 RESID 12 (I): H 8.303 8.303 8.430 -0.127 RESID 13 (K): N 114.462 114.462 117.684 -3.222 RESID 13 (K): HA 4.134 4.134 4.152 -0.018 RESID 13 (K): C 177.547 177.547 178.203 -0.656 RESID 13 (K): CA 58.400 58.400 58.878 -0.478 RESID 13 (K): CB 33.006 33.006 32.526 0.480 RESID 13 (K): H 7.709 7.709 7.439 0.270 RESID 14 (S): N 112.642 112.642 113.855 -1.213 RESID 14 (S): HA 4.551 4.551 4.422 0.129 RESID 14 (S): C 174.532 174.532 174.635 -0.103 RESID 14 (S): CA 59.744 59.744 60.171 -0.427 RESID 14 (S): CB 65.009 65.009 63.954 1.055 RESID 14 (S): H 7.749 7.749 7.858 -0.109 RESID 15 (E): N 121.266 121.266 121.042 0.224 RESID 15 (E): HA 4.564 4.564 4.440 0.124 RESID 15 (E): C 176.789 176.789 176.088 0.701 RESID 15 (E): CA 54.445 54.445 55.779 -1.333 RESID 15 (E): CB 30.326 30.326 31.050 -0.724 RESID 15 (E): H 8.101 8.101 8.075 0.026 RESID 16 (D): N 122.253 122.253 119.995 2.258 RESID 16 (D): HA 4.340 4.340 4.829 -0.489 RESID 16 (D): C 176.469 176.469 175.678 0.791 RESID 16 (D): CA 58.759 58.759 56.070 2.689 RESID 16 (D): CB 40.818 40.818 42.657 -1.839 RESID 16 (D): H 8.685 8.685 8.870 -0.185 RESID 17 (V): N 118.536 118.536 119.561 -1.025 RESID 17 (V): HA 4.915 4.915 4.857 0.058 RESID 17 (V): C 174.452 174.452 174.231 0.221 RESID 17 (V): CA 61.903 61.903 61.332 0.571 RESID 17 (V): CB 34.377 34.377 34.614 -0.237 RESID 17 (V): H 8.547 8.547 7.898 0.649 RESID 18 (V): N 125.917 125.917 127.042 -1.125 RESID 18 (V): HA 5.255 5.255 5.249 0.006 RESID 18 (V): C 174.158 174.158 174.544 -0.386 RESID 18 (V): CA 60.102 60.102 60.304 -0.202 RESID 18 (V): CB 36.055 36.055 36.322 -0.267 RESID 18 (V): H 8.755 8.755 9.211 -0.456 RESID 19 (T): N 120.107 120.107 118.870 1.237 RESID 19 (T): HA 5.795 5.795 5.255 0.540 RESID 19 (T): C 171.126 171.126 172.727 -1.601 RESID 19 (T): CA 58.118 58.118 60.179 -2.061 RESID 19 (T): CB 72.547 72.547 71.398 1.149 RESID 19 (T): H 8.938 8.938 8.839 0.099 RESID 20 (F): N 125.287 125.287 126.110 -0.823 RESID 20 (F): HA 5.504 5.504 5.397 0.107 RESID 20 (F): C 175.200 175.200 175.297 -0.097 RESID 20 (F): CA 56.498 56.498 57.145 -0.647 RESID 20 (F): CB 41.661 41.661 40.517 1.144 RESID 20 (F): H 8.230 8.230 8.816 -0.586 RESID 21 (I): N 114.660 114.660 118.106 -3.446 RESID 21 (I): HA 4.812 4.812 4.845 -0.033 RESID 21 (I): C 173.918 173.918 174.232 -0.314 RESID 21 (I): CA 59.363 59.363 59.311 0.052 RESID 21 (I): CB 43.820 43.820 41.995 1.825 RESID 21 (I): H 9.042 9.042 9.427 -0.385 RESID 22 (K): N 117.197 117.197 122.820 -5.623 RESID 22 (K): HA 4.603 4.603 4.864 -0.261 RESID 22 (K): C 175.935 175.935 176.262 -0.327 RESID 22 (K): CA 56.698 56.698 55.695 1.003 RESID 22 (K): CB 33.193 33.193 31.805 1.388 RESID 22 (K): H 8.581 8.581 8.299 0.282 RESID 23 (G): N 117.108 117.108 109.250 7.858 RESID 23 (G): C 170.793 170.793 172.505 -1.712 RESID 23 (G): CA 44.637 44.637 44.835 -0.198 RESID 23 (G): H 9.178 9.178 8.304 0.874 RESID 24 (L): N 117.859 117.859 121.112 -3.253 RESID 24 (L): HA 4.860 4.860 4.677 0.183 RESID 24 (L): C 176.709 176.709 176.036 0.673 RESID 24 (L): CA 51.950 51.950 52.950 -1.000 RESID 24 (L): CB 43.008 43.008 41.467 1.541 RESID 24 (L): H 7.162 7.162 8.184 -1.022 RESID 25 (P): HA 3.953 3.953 4.487 -0.534 RESID 25 (P): C 177.190 177.190 177.694 -0.504 RESID 25 (P): CA 66.322 66.322 64.775 1.547 RESID 25 (P): CB 31.724 31.724 32.192 -0.468 RESID 26 (E): N 111.260 111.260 118.417 -7.157 RESID 26 (E): HA 4.205 4.205 4.282 -0.077 RESID 26 (E): C 176.429 176.429 176.557 -0.128 RESID 26 (E): CA 56.743 56.743 57.066 -0.323 RESID 26 (E): CB 28.698 28.698 29.531 -0.833 RESID 26 (E): H 8.807 8.807 8.435 0.372 RESID 27 (A): N 122.547 122.547 123.456 -0.909 RESID 27 (A): HA 4.587 4.587 4.629 -0.042 RESID 27 (A): C 172.342 172.342 175.032 -2.690 RESID 27 (A): CA 50.884 50.884 50.089 0.795 RESID 27 (A): CB 18.695 18.695 18.767 -0.072 RESID 27 (A): H 7.856 7.856 7.807 0.049 RESID 28 (P): HA 4.642 4.642 4.600 0.042 RESID 28 (P): C 178.512 178.512 176.346 2.166 RESID 28 (P): CA 63.106 63.106 62.898 0.208 RESID 28 (P): CB 32.065 32.065 32.545 -0.480 RESID 29 (M): N 119.426 119.426 118.551 0.875 RESID 29 (M): HA 4.758 4.758 4.558 0.200 RESID 29 (M): C 175.374 175.374 175.822 -0.448 RESID 29 (M): CA 54.594 54.594 55.934 -1.340 RESID 29 (M): CB 33.036 33.036 32.945 0.091 RESID 29 (M): H 8.828 8.828 8.552 0.276 RESID 30 (C): N 116.089 116.089 117.532 -1.443 RESID 30 (C): HA 4.852 4.852 4.640 0.212 RESID 30 (C): C 176.028 176.028 173.981 2.047 RESID 30 (C): CA 58.725 58.725 57.869 0.856 RESID 30 (C): CB 33.259 33.259 31.573 1.686 RESID 30 (C): H 7.455 7.455 7.564 -0.109 RESID 31 (A): HA 4.080 4.080 4.119 -0.039 RESID 31 (A): C 180.222 180.222 178.430 1.792 RESID 31 (A): CA 54.694 54.694 54.692 0.002 RESID 31 (A): CB 18.681 18.681 18.638 0.043 RESID 32 (Y): N 121.972 121.972 116.820 5.152 RESID 32 (Y): HA 4.333 4.333 4.239 0.094 RESID 32 (Y): C 178.673 178.673 178.245 0.428 RESID 32 (Y): CA 59.929 59.929 60.785 -0.856 RESID 32 (Y): CB 37.037 37.037 37.509 -0.472 RESID 32 (Y): H 8.846 8.846 8.144 0.702 RESID 33 (S): N 125.375 125.375 116.274 9.101 RESID 33 (S): HA 4.013 4.013 4.067 -0.054 RESID 33 (S): C 174.906 174.906 176.197 -1.291 RESID 33 (S): CA 64.417 64.417 62.009 2.408 RESID 33 (S): CB 62.687 62.687 62.782 -0.095 RESID 33 (S): H 10.272 10.272 7.756 2.516 RESID 34 (K): N 121.216 121.216 121.927 -0.711 RESID 34 (K): HA 3.853 3.853 3.991 -0.138 RESID 34 (K): C 177.083 177.083 178.808 -1.725 RESID 34 (K): CA 59.663 59.663 59.050 0.613 RESID 34 (K): CB 32.150 32.150 32.219 -0.069 RESID 34 (K): H 8.024 8.024 7.537 0.487 RESID 35 (R): N 117.269 117.269 118.803 -1.534 RESID 35 (R): HA 4.149 4.149 4.104 0.045 RESID 35 (R): C 178.058 178.058 179.041 -0.983 RESID 35 (R): CA 58.976 58.976 58.219 0.757 RESID 35 (R): CB 29.712 29.712 29.734 -0.022 RESID 35 (R): H 7.559 7.559 7.926 -0.367 RESID 36 (M): N 117.954 117.954 119.982 -2.028 RESID 36 (M): HA 4.068 4.068 4.166 -0.098 RESID 36 (M): C 176.963 176.963 177.914 -0.951 RESID 36 (M): CA 58.195 58.195 58.057 0.138 RESID 36 (M): CB 31.742 31.742 32.461 -0.719 RESID 36 (M): H 8.027 8.027 8.109 -0.082 RESID 37 (I): N 118.650 118.650 119.079 -0.429 RESID 37 (I): HA 3.520 3.520 3.484 0.036 RESID 37 (I): C 177.631 177.631 178.057 -0.426 RESID 37 (I): CA 61.873 61.873 63.635 -1.762 RESID 37 (I): CB 35.172 35.172 36.426 -1.254 RESID 37 (I): H 7.825 7.825 8.028 -0.203 RESID 38 (D): N 119.229 119.229 120.062 -0.833 RESID 38 (D): HA 4.330 4.330 4.375 -0.045 RESID 38 (D): C 180.208 180.208 178.858 1.350 RESID 38 (D): CA 57.530 57.530 57.754 -0.224 RESID 38 (D): CB 39.970 39.970 40.831 -0.861 RESID 38 (D): H 8.629 8.629 8.225 0.404 RESID 39 (V): N 121.475 121.475 120.032 1.443 RESID 39 (V): HA 3.575 3.575 3.635 -0.060 RESID 39 (V): C 177.056 177.056 177.681 -0.625 RESID 39 (V): CA 66.810 66.810 65.851 0.959 RESID 39 (V): CB 31.495 31.495 31.887 -0.392 RESID 39 (V): H 7.879 7.879 7.303 0.576 RESID 40 (L): N 118.145 118.145 119.360 -1.215 RESID 40 (L): HA 3.774 3.774 3.854 -0.080 RESID 40 (L): C 179.794 179.794 179.014 0.780 RESID 40 (L): CA 58.164 58.164 57.978 0.186 RESID 40 (L): CB 40.597 40.597 41.069 -0.472 RESID 40 (L): H 7.574 7.574 7.244 0.330 RESID 41 (E): N 116.305 116.305 118.134 -1.829 RESID 41 (E): HA 4.297 4.297 4.272 0.025 RESID 41 (E): C 181.117 181.117 178.976 2.141 RESID 41 (E): CA 58.552 58.552 58.246 0.306 RESID 41 (E): CB 29.121 29.121 29.566 -0.445 RESID 41 (E): H 8.871 8.871 8.649 0.222 RESID 42 (A): N 124.797 124.797 121.559 3.238 RESID 42 (A): HA 4.165 4.165 4.288 -0.123 RESID 42 (A): C 180.275 180.275 178.790 1.485 RESID 42 (A): CA 54.980 54.980 53.926 1.054 RESID 42 (A): CB 17.659 17.659 18.868 -1.209 RESID 42 (A): H 8.285 8.285 7.823 0.462 RESID 43 (L): N 115.767 115.767 116.195 -0.428 RESID 43 (L): HA 4.249 4.249 4.429 -0.180 RESID 43 (L): C 177.177 177.177 176.779 0.398 RESID 43 (L): CA 55.406 55.406 54.394 1.012 RESID 43 (L): CB 43.483 43.483 42.462 1.021 RESID 43 (L): H 7.528 7.528 7.553 -0.025 RESID 44 (G): N 108.593 108.593 106.910 1.683 RESID 44 (G): C 175.011 175.011 174.800 0.211 RESID 44 (G): CA 46.341 46.341 45.300 1.041 RESID 44 (G): H 7.927 7.927 7.334 0.593 RESID 45 (L): N 117.269 117.269 117.603 -0.334 RESID 45 (L): HA 4.452 4.452 4.800 -0.348 RESID 45 (L): C 176.976 176.976 176.890 0.086 RESID 45 (L): CA 54.400 54.400 53.718 0.682 RESID 45 (L): CB 42.716 42.716 42.955 -0.239 RESID 45 (L): H 7.482 7.482 7.920 -0.438 RESID 46 (E): N 121.177 121.177 121.339 -0.162 RESID 46 (E): HA 4.463 4.463 4.477 -0.014 RESID 46 (E): C 176.135 176.135 175.162 0.973 RESID 46 (E): CA 55.524 55.524 55.490 0.034 RESID 46 (E): CB 30.233 30.233 30.543 -0.310 RESID 46 (E): H 8.250 8.250 8.771 -0.521 RESID 47 (Y): N 119.617 119.617 120.634 -1.017 RESID 47 (Y): HA 5.298 5.298 5.272 0.026 RESID 47 (Y): C 173.798 173.798 174.815 -1.017 RESID 47 (Y): CA 55.824 55.824 55.369 0.455 RESID 47 (Y): CB 41.071 41.071 40.207 0.864 RESID 47 (Y): H 7.874 7.874 7.873 0.001 RESID 48 (T): N 117.577 117.577 117.792 -0.215 RESID 48 (T): HA 4.266 4.266 4.415 -0.149 RESID 48 (T): C 171.941 171.941 173.001 -1.060 RESID 48 (T): CA 62.299 62.299 61.791 0.508 RESID 48 (T): CB 70.899 70.899 70.769 0.131 RESID 48 (T): H 8.549 8.549 8.534 0.015 RESID 49 (S): N 121.488 121.488 121.621 -0.133 RESID 49 (S): HA 5.516 5.516 5.011 0.505 RESID 49 (S): C 173.691 173.691 173.445 0.246 RESID 49 (S): CA 55.758 55.758 57.114 -1.356 RESID 49 (S): CB 66.386 66.386 64.327 2.059 RESID 49 (S): H 8.536 8.536 8.503 0.033 RESID 50 (F): N 124.791 124.791 124.531 0.260 RESID 50 (F): HA 4.715 4.715 4.604 0.111 RESID 50 (F): C 173.608 173.608 174.053 -0.445 RESID 50 (F): CA 57.339 57.339 57.218 0.121 RESID 50 (F): CB 43.529 43.529 42.377 1.151 RESID 50 (F): H 8.627 8.627 9.005 -0.378 RESID 51 (D): N 120.606 120.606 124.025 -3.419 RESID 51 (D): HA 5.370 5.370 5.299 0.071 RESID 51 (D): C 178.779 178.779 178.077 0.702 RESID 51 (D): CA 52.234 52.234 52.213 0.021 RESID 51 (D): CB 42.175 42.175 41.818 0.357 RESID 51 (D): H 8.415 8.415 8.830 -0.415 RESID 52 (V): N 119.623 119.623 123.358 -3.735 RESID 52 (V): HA 4.106 4.106 4.060 0.046 RESID 52 (V): C 176.682 176.682 175.769 0.913 RESID 52 (V): CA 63.327 63.327 64.573 -1.246 RESID 52 (V): CB 31.774 31.774 31.561 0.213 RESID 52 (V): H 9.307 9.307 8.931 0.376 RESID 53 (L): N 118.392 118.392 119.083 -0.691 RESID 53 (L): HA 4.258 4.258 4.366 -0.108 RESID 53 (L): C 179.153 179.153 177.851 1.302 RESID 53 (L): CA 55.763 55.763 55.817 -0.054 RESID 53 (L): CB 41.035 41.035 41.575 -0.540 RESID 53 (L): H 9.008 9.008 8.462 0.546 RESID 54 (A): N 119.577 119.577 121.862 -2.285 RESID 54 (A): HA 4.240 4.240 4.254 -0.014 RESID 54 (A): C 177.657 177.657 177.377 0.280 RESID 54 (A): CA 53.388 53.388 53.149 0.239 RESID 54 (A): CB 20.119 20.119 20.365 -0.246 RESID 54 (A): H 7.304 7.304 7.434 -0.130 RESID 55 (H): N 114.383 114.383 116.077 -1.694 RESID 55 (H): HA 5.124 5.124 4.845 0.279 RESID 55 (H): C 174.238 174.238 173.376 0.862 RESID 55 (H): CA 54.094 54.094 54.702 -0.608 RESID 55 (H): CB 33.789 33.789 32.685 1.104 RESID 55 (H): H 6.894 6.894 7.975 -1.081 RESID 56 (P): HA 4.326 4.326 4.347 -0.021 RESID 56 (P): CA 65.262 65.262 65.203 0.059 RESID 56 (P): CB 32.041 32.041 32.596 -0.555 RESID 57 (V): HA 3.987 3.987 3.758 0.229 RESID 57 (V): C 177.804 177.804 178.580 -0.776 RESID 57 (V): CA 65.327 65.327 66.409 -1.082 RESID 57 (V): CB 31.221 31.221 31.128 0.093 RESID 57 (V): H 9.778 9.778 7.927 1.851 RESID 58 (V): N 120.641 120.641 119.056 1.585 RESID 58 (V): HA 3.532 3.532 3.682 -0.150 RESID 58 (V): C 177.270 177.270 177.484 -0.214 RESID 58 (V): CA 65.910 65.910 67.326 -1.416 RESID 58 (V): CB 31.422 31.422 31.595 -0.172 RESID 58 (V): H 7.540 7.540 7.974 -0.434 RESID 59 (R): N 118.263 118.263 119.382 -1.119 RESID 59 (R): HA 3.914 3.914 4.030 -0.116 RESID 59 (R): C 178.579 178.579 178.634 -0.055 RESID 59 (R): CA 59.979 59.979 59.649 0.330 RESID 59 (R): CB 29.952 29.952 29.469 0.483 RESID 59 (R): H 7.536 7.536 7.622 -0.086 RESID 60 (S): N 113.091 113.091 117.157 -4.066 RESID 60 (S): HA 4.161 4.161 4.184 -0.023 RESID 60 (S): C 175.761 175.761 176.329 -0.568 RESID 60 (S): CA 61.435 61.435 61.337 0.099 RESID 60 (S): CB 62.721 62.721 63.122 -0.401 RESID 60 (S): H 8.204 8.204 8.753 -0.549 RESID 61 (Y): N 123.436 123.436 123.956 -0.520 RESID 61 (Y): HA 3.882 3.882 4.097 -0.215 RESID 61 (Y): C 177.731 177.731 176.836 0.895 RESID 61 (Y): CA 62.028 62.028 62.005 0.023 RESID 61 (Y): CB 39.155 39.155 38.199 0.956 RESID 61 (Y): H 8.024 8.024 7.709 0.315 RESID 62 (V): N 115.253 115.253 118.911 -3.658 RESID 62 (V): HA 3.529 3.529 3.314 0.215 RESID 62 (V): C 176.990 176.990 177.723 -0.733 RESID 62 (V): CA 65.224 65.224 66.557 -1.333 RESID 62 (V): CB 31.436 31.436 31.161 0.275 RESID 62 (V): H 7.754 7.754 7.646 0.108 RESID 63 (K): N 117.543 117.543 119.696 -2.153 RESID 63 (K): HA 4.029 4.029 3.897 0.132 RESID 63 (K): C 177.549 177.549 178.722 -1.173 RESID 63 (K): CA 58.327 58.327 59.093 -0.766 RESID 63 (K): CB 32.761 32.761 32.045 0.716 RESID 63 (K): H 7.367 7.367 7.867 -0.500 RESID 64 (E): N 116.093 116.093 117.478 -1.385 RESID 64 (E): HA 4.114 4.114 4.122 -0.008 RESID 64 (E): C 177.547 177.547 178.680 -1.133 RESID 64 (E): CA 57.505 57.505 58.585 -1.080 RESID 64 (E): CB 30.377 30.377 30.279 0.098 RESID 64 (E): H 7.701 7.701 7.716 -0.015 RESID 65 (V): N 116.739 116.739 116.424 0.315 RESID 65 (V): HA 3.835 3.835 3.967 -0.132 RESID 65 (V): C 176.335 176.335 176.976 -0.641 RESID 65 (V): CA 63.496 63.496 63.904 -0.408 RESID 65 (V): CB 32.243 32.243 32.603 -0.360 RESID 65 (V): H 7.608 7.608 7.812 -0.204 RESID 66 (S): N 114.353 114.353 113.918 0.435 RESID 66 (S): HA 4.230 4.230 4.315 -0.085 RESID 66 (S): C 174.345 174.345 175.366 -1.021 RESID 66 (S): CA 58.038 58.038 59.056 -1.018 RESID 66 (S): CB 63.898 63.898 64.051 -0.153 RESID 66 (S): H 7.526 7.526 7.577 -0.051 RESID 67 (E): N 121.681 121.681 114.946 6.735 RESID 67 (E): HA 3.865 3.865 4.025 -0.160 RESID 67 (E): C 175.748 175.748 175.528 0.220 RESID 67 (E): CA 57.845 57.845 57.698 0.147 RESID 67 (E): CB 29.380 29.380 27.768 1.612 RESID 67 (E): H 7.966 7.966 8.069 -0.103 RESID 68 (W): N 119.264 119.264 121.630 -2.366 RESID 68 (W): HA 4.935 4.935 4.703 0.232 RESID 68 (W): CA 53.856 53.856 55.002 -1.146 RESID 68 (W): CB 30.717 30.717 29.974 0.743 RESID 68 (W): H 7.633 7.633 7.354 0.279 RESID 69 (P): HA 4.442 4.442 4.284 0.158 RESID 69 (P): C 176.375 176.375 176.173 0.202 RESID 69 (P): CA 63.567 63.567 64.007 -0.440 RESID 69 (P): CB 31.513 31.513 31.617 -0.104 RESID 70 (T): N 114.312 114.312 115.801 -1.489 RESID 70 (T): HA 4.344 4.344 4.265 0.079 RESID 70 (T): C 172.275 172.275 173.935 -1.660 RESID 70 (T): CA 61.465 61.465 63.136 -1.671 RESID 70 (T): CB 70.433 70.433 69.532 0.901 RESID 70 (T): H 7.162 7.162 7.515 -0.353 RESID 71 (I): N 123.770 123.770 124.014 -0.244 RESID 71 (I): HA 4.502 4.502 4.528 -0.026 RESID 71 (I): C 175.106 175.106 174.550 0.556 RESID 71 (I): CA 55.755 55.755 57.906 -2.151 RESID 71 (I): CB 40.077 40.077 40.663 -0.586 RESID 71 (I): H 8.398 8.398 8.188 0.210 RESID 72 (P): HA 5.558 5.558 4.862 0.696 RESID 72 (P): C 175.507 175.507 175.773 -0.266 RESID 72 (P): CA 62.438 62.438 62.773 -0.334 RESID 72 (P): CB 37.656 37.656 32.747 4.909 RESID 73 (Q): N 112.013 112.013 117.143 -5.130 RESID 73 (Q): HA 5.092 5.092 5.424 -0.332 RESID 73 (Q): C 174.559 174.559 174.822 -0.263 RESID 73 (Q): CA 55.529 55.529 55.035 0.493 RESID 73 (Q): CB 34.440 34.440 33.776 0.664 RESID 73 (Q): H 8.521 8.521 8.745 -0.224 RESID 74 (L): N 124.684 124.684 122.468 2.216 RESID 74 (L): HA 5.332 5.332 5.326 0.006 RESID 74 (L): C 172.761 172.761 174.767 -2.006 RESID 74 (L): CA 54.555 54.555 53.749 0.806 RESID 74 (L): CB 47.043 47.043 45.822 1.221 RESID 74 (L): H 8.266 8.266 8.929 -0.663 RESID 75 (F): N 126.827 126.827 123.036 3.791 RESID 75 (F): HA 5.243 5.243 5.554 -0.311 RESID 75 (F): C 174.813 174.813 174.791 0.022 RESID 75 (F): CA 57.068 57.068 56.668 0.400 RESID 75 (F): CB 42.649 42.649 43.623 -0.974 RESID 75 (F): H 9.692 9.692 9.385 0.307 RESID 76 (I): N 118.421 118.421 122.476 -4.055 RESID 76 (I): HA 5.103 5.103 5.013 0.090 RESID 76 (I): C 176.242 176.242 176.325 -0.083 RESID 76 (I): CA 59.193 59.193 59.018 0.175 RESID 76 (I): CB 40.525 40.525 40.386 0.139 RESID 76 (I): H 8.612 8.612 9.199 -0.587 RESID 77 (K): N 129.856 129.856 126.380 3.476 RESID 77 (K): HA 4.192 4.192 3.923 0.269 RESID 77 (K): C 175.887 175.887 176.418 -0.531 RESID 77 (K): CA 56.601 56.601 57.218 -0.617 RESID 77 (K): CB 30.599 30.599 29.359 1.240 RESID 77 (K): H 10.357 10.357 9.146 1.211 RESID 78 (A): N 114.323 114.323 118.409 -4.086 RESID 78 (A): HA 3.838 3.838 4.062 -0.224 RESID 78 (A): C 175.949 175.949 176.567 -0.618 RESID 78 (A): CA 53.518 53.518 53.614 -0.096 RESID 78 (A): CB 18.235 18.235 18.526 -0.291 RESID 78 (A): H 9.554 9.554 8.856 0.698 RESID 79 (E): N 120.498 120.498 118.723 1.775 RESID 79 (E): HA 4.764 4.764 4.793 -0.029 RESID 79 (E): C 175.200 175.200 175.112 0.088 RESID 79 (E): CA 54.771 54.771 54.099 0.672 RESID 79 (E): CB 32.002 32.002 33.005 -1.003 RESID 79 (E): H 8.219 8.219 7.940 0.279 RESID 80 (F): N 125.962 125.962 124.912 1.050 RESID 80 (F): HA 3.392 3.392 3.447 -0.055 RESID 80 (F): C 175.280 175.280 174.850 0.430 RESID 80 (F): CA 58.259 58.259 58.341 -0.082 RESID 80 (F): CB 38.548 38.548 38.952 -0.404 RESID 80 (F): H 8.935 8.935 8.746 0.189 RESID 81 (V): N 128.637 128.637 123.814 4.823 RESID 81 (V): HA 3.769 3.769 3.861 -0.092 RESID 81 (V): C 174.733 174.733 175.100 -0.367 RESID 81 (V): CA 63.039 63.039 61.845 1.194 RESID 81 (V): CB 32.638 32.638 33.652 -1.014 RESID 81 (V): H 8.288 8.288 8.181 0.107 RESID 82 (G): N 100.310 100.310 105.043 -4.733 RESID 82 (G): C 172.515 172.515 172.460 0.055 RESID 82 (G): CA 45.220 45.220 44.225 0.995 RESID 82 (G): H 5.816 5.816 6.470 -0.654 RESID 83 (G): N 104.342 104.342 105.866 -1.524 RESID 83 (G): C 173.758 173.758 174.848 -1.090 RESID 83 (G): CA 43.823 43.823 43.790 0.033 RESID 83 (G): H 7.401 7.401 8.269 -0.868 RESID 84 (L): N 118.350 118.350 121.573 -3.223 RESID 84 (L): HA 3.781 3.781 4.211 -0.430 RESID 84 (L): C 178.245 178.245 178.665 -0.420 RESID 84 (L): CA 58.254 58.254 57.782 0.472 RESID 84 (L): CB 42.602 42.602 41.672 0.930 RESID 84 (L): H 8.807 8.807 8.747 0.060 RESID 85 (D): N 118.373 118.373 118.097 0.276 RESID 85 (D): HA 4.266 4.266 4.420 -0.154 RESID 85 (D): C 178.296 178.296 178.183 0.113 RESID 85 (D): CA 57.612 57.612 57.067 0.545 RESID 85 (D): CB 39.499 39.499 40.355 -0.856 RESID 85 (D): H 8.697 8.697 8.671 0.026 RESID 86 (I): N 120.495 120.495 118.825 1.670 RESID 86 (I): HA 3.846 3.846 3.875 -0.029 RESID 86 (I): C 177.657 177.657 178.117 -0.460 RESID 86 (I): CA 62.858 62.858 63.734 -0.876 RESID 86 (I): CB 37.513 37.513 37.118 0.395 RESID 86 (I): H 7.605 7.605 7.739 -0.134 RESID 87 (V): N 120.596 120.596 115.707 4.889 RESID 87 (V): HA 3.307 3.307 3.773 -0.466 RESID 87 (V): C 177.629 177.629 177.956 -0.327 RESID 87 (V): CA 67.711 67.711 65.803 1.908 RESID 87 (V): CB 31.665 31.665 31.383 0.283 RESID 87 (V): H 7.934 7.934 7.895 0.039 RESID 88 (T): N 112.971 112.971 113.063 -0.092 RESID 88 (T): HA 3.822 3.822 4.037 -0.215 RESID 88 (T): C 176.896 176.896 176.720 0.176 RESID 88 (T): CA 66.898 66.898 65.979 0.919 RESID 88 (T): CB 68.370 68.370 68.795 -0.425 RESID 88 (T): H 8.719 8.719 7.750 0.969 RESID 89 (K): N 123.633 123.633 122.529 1.104 RESID 89 (K): HA 4.149 4.149 4.213 -0.064 RESID 89 (K): C 179.648 179.648 179.194 0.454 RESID 89 (K): CA 59.626 59.626 58.368 1.258 RESID 89 (K): CB 32.088 32.088 31.701 0.387 RESID 89 (K): H 7.568 7.568 8.019 -0.451 RESID 90 (M): N 118.147 118.147 118.913 -0.766 RESID 90 (M): HA 4.333 4.333 4.103 0.230 RESID 90 (M): C 179.634 179.634 179.016 0.618 RESID 90 (M): CA 58.590 58.590 59.092 -0.501 RESID 90 (M): CB 34.033 34.033 32.391 1.643 RESID 90 (M): H 8.520 8.520 8.270 0.250 RESID 91 (L): N 124.789 124.789 120.834 3.955 RESID 91 (L): HA 4.200 4.200 3.944 0.256 RESID 91 (L): C 179.696 179.696 179.197 0.499 RESID 91 (L): CA 58.081 58.081 57.813 0.268 RESID 91 (L): CB 41.861 41.861 41.738 0.123 RESID 91 (L): H 8.792 8.792 8.013 0.779 RESID 92 (E): N 118.965 118.965 119.774 -0.809 RESID 92 (E): HA 4.017 4.017 3.972 0.045 RESID 92 (E): C 178.352 178.352 178.471 -0.119 RESID 92 (E): CA 59.078 59.078 59.263 -0.185 RESID 92 (E): CB 29.691 29.691 29.695 -0.004 RESID 92 (E): H 7.999 7.999 8.174 -0.175 RESID 93 (S): N 111.381 111.381 111.613 -0.232 RESID 93 (S): HA 4.406 4.406 4.419 -0.013 RESID 93 (S): C 175.948 175.948 174.406 1.542 RESID 93 (S): CA 59.192 59.192 58.610 0.582 RESID 93 (S): CB 64.227 64.227 63.734 0.493 RESID 93 (S): H 8.270 8.270 8.255 0.015 RESID 94 (G): N 109.172 109.172 108.439 0.733 RESID 94 (G): C 174.906 174.906 175.544 -0.638 RESID 94 (G): CA 45.383 45.383 46.102 -0.719 RESID 94 (G): H 7.406 7.406 7.552 -0.146 RESID 95 (D): N 122.640 122.640 121.856 0.784 RESID 95 (D): HA 4.479 4.479 4.582 -0.102 RESID 95 (D): C 178.486 178.486 177.712 0.774 RESID 95 (D): CA 57.251 57.251 56.237 1.014 RESID 95 (D): CB 41.370 41.370 40.800 0.570 RESID 95 (D): H 8.337 8.337 7.863 0.474 RESID 96 (L): N 122.329 122.329 120.744 1.585 RESID 96 (L): HA 4.081 4.081 4.090 -0.009 RESID 96 (L): C 177.070 177.070 178.267 -1.197 RESID 96 (L): CA 57.960 57.960 57.814 0.146 RESID 96 (L): CB 40.902 40.902 41.879 -0.977 RESID 96 (L): H 7.992 7.992 7.720 0.272 RESID 97 (K): N 118.159 118.159 118.178 -0.019 RESID 97 (K): HA 3.921 3.921 3.897 0.024 RESID 97 (K): C 178.245 178.245 178.654 -0.409 RESID 97 (K): CA 60.100 60.100 59.881 0.219 RESID 97 (K): CB 31.928 31.928 31.812 0.116 RESID 97 (K): H 8.254 8.254 8.411 -0.157 RESID 98 (K): N 117.677 117.677 119.020 -1.343 RESID 98 (K): HA 3.937 3.937 3.998 -0.061 RESID 98 (K): C 177.471 177.471 178.853 -1.382 RESID 98 (K): CA 59.930 59.930 59.450 0.480 RESID 98 (K): CB 32.740 32.740 32.238 0.502 RESID 98 (K): H 7.388 7.388 7.418 -0.030 RESID 99 (M): N 119.426 119.426 119.353 0.073 RESID 99 (M): HA 4.138 4.138 4.165 -0.027 RESID 99 (M): C 178.018 178.018 178.207 -0.189 RESID 99 (M): CA 59.151 59.151 58.905 0.246 RESID 99 (M): CB 32.550 32.550 32.727 -0.177 RESID 99 (M): H 7.934 7.934 7.588 0.346 RESID 100 (L): N 118.006 118.006 119.589 -1.583 RESID 100 (L): HA 3.791 3.791 3.834 -0.043 RESID 100 (L): C 178.592 178.592 178.980 -0.388 RESID 100 (L): CA 58.602 58.602 58.194 0.408 RESID 100 (L): CB 40.700 40.700 41.290 -0.590 RESID 100 (L): H 8.131 8.131 7.807 0.324 RESID 101 (R): N 118.551 118.551 117.716 0.835 RESID 101 (R): HA 4.126 4.126 4.011 0.115 RESID 101 (R): C 181.117 181.117 178.411 2.706 RESID 101 (R): CA 59.277 59.277 58.996 0.281 RESID 101 (R): CB 29.792 29.792 29.679 0.113 RESID 101 (R): H 8.045 8.045 8.392 -0.347 RESID 102 (D): N 122.544 122.544 120.214 2.330 RESID 102 (D): HA 4.405 4.405 4.534 -0.129 RESID 102 (D): C 178.405 178.405 178.242 0.163 RESID 102 (D): CA 57.302 57.302 56.680 0.622 RESID 102 (D): CB 40.313 40.313 41.023 -0.710 RESID 102 (D): H 8.828 8.828 7.678 1.150 RESID 103 (K): N 116.177 116.177 117.256 -1.079 RESID 103 (K): HA 4.396 4.396 4.363 0.033 RESID 103 (K): C 176.282 176.282 176.946 -0.664 RESID 103 (K): CA 55.324 55.324 55.367 -0.043 RESID 103 (K): CB 32.715 32.715 32.747 -0.032 RESID 103 (K): H 7.847 7.847 8.258 -0.411 RESID 104 (G): N 108.597 108.597 107.062 1.535 RESID 104 (G): C 174.450 174.450 174.512 -0.062 RESID 104 (G): CA 46.323 46.323 45.282 1.042 RESID 104 (G): H 7.930 7.930 7.797 0.133 RESID 105 (I): N 123.232 123.232 119.835 3.397 RESID 105 (I): HA 4.109 4.109 4.260 -0.151 RESID 105 (I): C 175.374 175.374 175.911 -0.537 RESID 105 (I): CA 60.643 60.643 60.210 0.433 RESID 105 (I): CB 38.688 38.688 38.794 -0.106 RESID 105 (I): H 8.323 8.323 8.146 0.177 RESID 106 (T): N 123.522 123.522 121.794 1.728 RESID 106 (T): HA 4.155 4.155 4.272 -0.117 RESID 106 (T): C 173.223 173.223 173.576 -0.353 RESID 106 (T): CA 63.189 63.189 63.601 -0.412 RESID 106 (T): CB 69.242 69.242 69.014 0.227 RESID 106 (T): H 8.521 8.521 8.553 -0.032 RESID 107 (C): N 120.688 120.688 122.291 -1.603 RESID 107 (C): HA 4.867 4.867 5.206 -0.339 RESID 107 (C): C 173.798 173.798 173.235 0.563 RESID 107 (C): CA 56.552 56.552 56.235 0.317 RESID 107 (C): CB 30.462 30.462 31.454 -0.992 RESID 107 (C): H 8.247 8.247 8.060 0.187 RESID 108 (R): N 122.349 122.349 120.910 1.439 RESID 108 (R): HA 4.291 4.291 4.237 0.054 RESID 108 (R): C 175.547 175.547 175.975 -0.428 RESID 108 (R): CA 56.300 56.300 56.826 -0.526 RESID 108 (R): CB 31.276 31.276 30.611 0.665 RESID 108 (R): H 8.512 8.512 8.396 0.116 RESID 109 (D): N 121.453 121.453 120.646 0.807 RESID 109 (D): HA 4.625 4.625 4.461 0.164 RESID 109 (D): C 174.973 174.973 176.644 -1.671 RESID 109 (D): CA 54.239 54.239 55.254 -1.015 RESID 109 (D): CB 40.956 40.956 40.875 0.081 RESID 109 (D): H 8.399 8.399 8.354 0.045 N HA C CA CB H RESID 3 (M): -1.118 -0.272 -0.567 1.032 0.170 0.091 RESID 4 (V): -2.642 -0.028 0.353 0.258 0.715 -0.308 RESID 5 (K): -0.266 -0.449 -0.045 0.992 0.099 -0.043 RESID 6 (K): -0.912 -0.005 -1.202 -0.382 0.636 0.018 RESID 7 (D): -3.159 -0.036 0.600 -0.183 0.433 -0.675 RESID 8 (I): 1.087 -0.284 -0.123 -0.107 -0.275 0.015 RESID 9 (D): -0.665 -0.240 0.048 0.533 0.812 -0.346 RESID 10 (D): -1.553 -0.204 0.723 0.087 -0.562 0.337 RESID 11 (T): 1.404 0.012 -0.620 -0.011 -0.360 -0.021 RESID 12 (I): 1.242 0.005 0.288 -0.023 -0.128 -0.127 RESID 13 (K): -3.222 -0.018 -0.656 -0.478 0.480 0.270 RESID 14 (S): -1.213 0.129 -0.103 -0.427 1.055 -0.109 RESID 15 (E): 0.224 0.124 0.701 -1.333 -0.724 0.026 RESID 16 (D): 2.258 -0.489 0.791 2.689 -1.839 -0.185 RESID 17 (V): -1.025 0.058 0.221 0.571 -0.237 0.649 RESID 18 (V): -1.125 0.006 -0.386 -0.202 -0.267 -0.456 RESID 19 (T): 1.237 0.540 -1.601 -2.061 1.149 0.099 RESID 20 (F): -0.823 0.107 -0.097 -0.647 1.144 -0.586 RESID 21 (I): -3.446 -0.033 -0.314 0.052 1.825 -0.385 RESID 22 (K): -5.623 -0.261 -0.327 1.003 1.388 0.282 RESID 23 (G): 7.858 ----- -1.712 -0.198 ----- 0.874 RESID 24 (L): -3.253 0.183 0.673 -1.000 1.541 -1.022 RESID 25 (P): ----- -0.534 -0.504 1.547 -0.468 ----- RESID 26 (E): -7.157 -0.077 -0.128 -0.323 -0.833 0.372 RESID 27 (A): -0.909 -0.042 -2.690 0.795 -0.072 0.049 RESID 28 (P): ----- 0.042 2.166 0.208 -0.480 ----- RESID 29 (M): 0.875 0.200 -0.448 -1.340 0.091 0.276 RESID 30 (C): -1.443 0.212 2.047 0.856 1.686 -0.109 RESID 31 (A): ----- -0.039 1.792 0.002 0.043 ----- RESID 32 (Y): 5.152 0.094 0.428 -0.856 -0.472 0.702 RESID 33 (S): 9.101 -0.054 -1.291 2.408 -0.095 2.516 RESID 34 (K): -0.711 -0.138 -1.725 0.613 -0.069 0.487 RESID 35 (R): -1.534 0.045 -0.983 0.757 -0.022 -0.367 RESID 36 (M): -2.028 -0.098 -0.951 0.138 -0.719 -0.082 RESID 37 (I): -0.429 0.036 -0.426 -1.762 -1.254 -0.203 RESID 38 (D): -0.833 -0.045 1.350 -0.224 -0.861 0.404 RESID 39 (V): 1.443 -0.060 -0.625 0.959 -0.392 0.576 RESID 40 (L): -1.215 -0.080 0.780 0.186 -0.472 0.330 RESID 41 (E): -1.829 0.025 2.141 0.306 -0.445 0.222 RESID 42 (A): 3.238 -0.123 1.485 1.054 -1.209 0.462 RESID 43 (L): -0.428 -0.180 0.398 1.012 1.021 -0.025 RESID 44 (G): 1.683 ----- 0.211 1.041 ----- 0.593 RESID 45 (L): -0.334 -0.348 0.086 0.682 -0.239 -0.438 RESID 46 (E): -0.162 -0.014 0.973 0.034 -0.310 -0.521 RESID 47 (Y): -1.017 0.026 -1.017 0.455 0.864 0.001 RESID 48 (T): -0.215 -0.149 -1.060 0.508 0.131 0.015 RESID 49 (S): -0.133 0.505 0.246 -1.356 2.059 0.033 RESID 50 (F): 0.260 0.111 -0.445 0.121 1.151 -0.378 RESID 51 (D): -3.419 0.071 0.702 0.021 0.357 -0.415 RESID 52 (V): -3.735 0.046 0.913 -1.246 0.213 0.376 RESID 53 (L): -0.691 -0.108 1.302 -0.054 -0.540 0.546 RESID 54 (A): -2.285 -0.014 0.280 0.239 -0.246 -0.130 RESID 55 (H): -1.694 0.279 0.862 -0.608 1.104 -1.081 RESID 56 (P): ----- -0.021 ----- 0.059 -0.555 ----- RESID 57 (V): ----- 0.229 -0.776 -1.082 0.093 1.851 RESID 58 (V): 1.585 -0.150 -0.214 -1.416 -0.172 -0.434 RESID 59 (R): -1.119 -0.116 -0.055 0.330 0.483 -0.086 RESID 60 (S): -4.066 -0.023 -0.568 0.099 -0.401 -0.549 RESID 61 (Y): -0.520 -0.215 0.895 0.023 0.956 0.315 RESID 62 (V): -3.658 0.215 -0.733 -1.333 0.275 0.108 RESID 63 (K): -2.153 0.132 -1.173 -0.766 0.716 -0.500 RESID 64 (E): -1.385 -0.008 -1.133 -1.080 0.098 -0.015 RESID 65 (V): 0.315 -0.132 -0.641 -0.408 -0.360 -0.204 RESID 66 (S): 0.435 -0.085 -1.021 -1.018 -0.153 -0.051 RESID 67 (E): 6.735 -0.160 0.220 0.147 1.612 -0.103 RESID 68 (W): -2.366 0.232 ----- -1.146 0.743 0.279 RESID 69 (P): ----- 0.158 0.202 -0.440 -0.104 ----- RESID 70 (T): -1.489 0.079 -1.660 -1.671 0.901 -0.353 RESID 71 (I): -0.244 -0.026 0.556 -2.151 -0.586 0.210 RESID 72 (P): ----- 0.696 -0.266 -0.334 4.909 ----- RESID 73 (Q): -5.130 -0.332 -0.263 0.493 0.664 -0.224 RESID 74 (L): 2.216 0.006 -2.006 0.806 1.221 -0.663 RESID 75 (F): 3.791 -0.311 0.022 0.400 -0.974 0.307 RESID 76 (I): -4.055 0.090 -0.083 0.175 0.139 -0.587 RESID 77 (K): 3.476 0.269 -0.531 -0.617 1.240 1.211 RESID 78 (A): -4.086 -0.224 -0.618 -0.096 -0.291 0.698 RESID 79 (E): 1.775 -0.029 0.088 0.672 -1.003 0.279 RESID 80 (F): 1.050 -0.055 0.430 -0.082 -0.404 0.189 RESID 81 (V): 4.823 -0.092 -0.367 1.194 -1.014 0.107 RESID 82 (G): -4.733 ----- 0.055 0.995 ----- -0.654 RESID 83 (G): -1.524 ----- -1.090 0.033 ----- -0.868 RESID 84 (L): -3.223 -0.430 -0.420 0.472 0.930 0.060 RESID 85 (D): 0.276 -0.154 0.113 0.545 -0.856 0.026 RESID 86 (I): 1.670 -0.029 -0.460 -0.876 0.395 -0.134 RESID 87 (V): 4.889 -0.466 -0.327 1.908 0.283 0.039 RESID 88 (T): -0.092 -0.215 0.176 0.919 -0.425 0.969 RESID 89 (K): 1.104 -0.064 0.454 1.258 0.387 -0.451 RESID 90 (M): -0.766 0.230 0.618 -0.501 1.643 0.250 RESID 91 (L): 3.955 0.256 0.499 0.268 0.123 0.779 RESID 92 (E): -0.809 0.045 -0.119 -0.185 -0.004 -0.175 RESID 93 (S): -0.232 -0.013 1.542 0.582 0.493 0.015 RESID 94 (G): 0.733 ----- -0.638 -0.719 ----- -0.146 RESID 95 (D): 0.784 -0.102 0.774 1.014 0.570 0.474 RESID 96 (L): 1.585 -0.009 -1.197 0.146 -0.977 0.272 RESID 97 (K): -0.019 0.024 -0.409 0.219 0.116 -0.157 RESID 98 (K): -1.343 -0.061 -1.382 0.480 0.502 -0.030 RESID 99 (M): 0.073 -0.027 -0.189 0.246 -0.177 0.346 RESID 100 (L): -1.583 -0.043 -0.388 0.408 -0.590 0.324 RESID 101 (R): 0.835 0.115 2.706 0.281 0.113 -0.347 RESID 102 (D): 2.330 -0.129 0.163 0.622 -0.710 1.150 RESID 103 (K): -1.079 0.033 -0.664 -0.043 -0.032 -0.411 RESID 104 (G): 1.535 ----- -0.062 1.042 ----- 0.133 RESID 105 (I): 3.397 -0.151 -0.537 0.433 -0.106 0.177 RESID 106 (T): 1.728 -0.117 -0.353 -0.412 0.227 -0.032 RESID 107 (C): -1.603 -0.339 0.563 0.317 -0.992 0.187 RESID 108 (R): 1.439 0.054 -0.428 -0.526 0.665 0.116 RESID 109 (D): 0.807 0.164 -1.671 -1.015 0.081 0.045 DATA CS_STAT_INFO N RMS: 2.687 ppm Count: 100 Average Difference: 0.191 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 114 Average Difference: 0.011 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 106 Average Difference: 0.080 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 108 Average Difference: -0.053 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 102 Average Difference: -0.136 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 101 Average Difference: -0.063 +/- 0.525 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.602 -0.190 RESID 2 (A): C 177.283 177.283 175.796 1.487 RESID 2 (A): CA 52.284 52.284 51.957 0.327 RESID 2 (A): CB 19.504 19.504 20.767 -1.263 RESID 3 (M): N 121.052 121.052 123.003 -1.951 RESID 3 (M): HA 4.458 4.458 4.730 -0.272 RESID 3 (M): C 175.185 175.185 175.839 -0.654 RESID 3 (M): CA 56.001 56.001 55.081 0.920 RESID 3 (M): CB 34.282 34.282 33.239 1.043 RESID 3 (M): H 8.313 8.313 8.333 -0.020 RESID 4 (V): N 116.976 116.976 121.464 -4.488 RESID 4 (V): HA 4.642 4.642 4.642 -0.000 RESID 4 (V): C 176.976 176.976 176.866 0.110 RESID 4 (V): CA 59.752 59.752 59.569 0.183 RESID 4 (V): CB 34.878 34.878 33.984 0.894 RESID 4 (V): H 8.432 8.432 8.683 -0.251 RESID 5 (K): N 123.795 123.795 122.936 0.859 RESID 5 (K): HA 3.586 3.586 4.023 -0.437 RESID 5 (K): C 178.205 178.205 178.311 -0.106 RESID 5 (K): CA 61.062 61.062 59.800 1.262 RESID 5 (K): CB 32.223 32.223 32.157 0.066 RESID 5 (K): H 8.725 8.725 8.736 -0.011 RESID 6 (K): N 117.559 117.559 118.229 -0.670 RESID 6 (K): HA 4.074 4.074 4.104 -0.030 RESID 6 (K): C 176.976 176.976 178.370 -1.394 RESID 6 (K): CA 59.019 59.019 59.226 -0.207 RESID 6 (K): CB 32.658 32.658 32.112 0.546 RESID 6 (K): H 8.395 8.395 8.401 -0.006 RESID 7 (D): N 116.710 116.710 119.747 -3.037 RESID 7 (D): HA 4.364 4.364 4.452 -0.088 RESID 7 (D): C 179.180 179.180 178.710 0.470 RESID 7 (D): CA 57.410 57.410 57.353 0.057 RESID 7 (D): CB 40.875 40.875 40.464 0.411 RESID 7 (D): H 7.415 7.415 7.956 -0.541 RESID 8 (I): N 120.990 120.990 119.952 1.038 RESID 8 (I): HA 3.277 3.277 3.528 -0.251 RESID 8 (I): C 177.537 177.537 177.501 0.036 RESID 8 (I): CA 64.560 64.560 64.846 -0.286 RESID 8 (I): CB 37.069 37.069 37.075 -0.006 RESID 8 (I): H 7.302 7.302 7.210 0.092 RESID 9 (D): N 120.214 120.214 120.588 -0.374 RESID 9 (D): HA 4.207 4.207 4.428 -0.221 RESID 9 (D): C 178.564 178.564 178.418 0.146 RESID 9 (D): CA 58.008 58.008 57.323 0.685 RESID 9 (D): CB 41.882 41.882 40.945 0.937 RESID 9 (D): H 7.884 7.884 7.619 0.265 RESID 10 (D): N 117.314 117.314 118.590 -1.276 RESID 10 (D): HA 4.324 4.324 4.479 -0.155 RESID 10 (D): C 179.340 179.340 178.429 0.911 RESID 10 (D): CA 57.186 57.186 57.099 0.087 RESID 10 (D): CB 39.913 39.913 40.871 -0.958 RESID 10 (D): H 8.856 8.856 8.073 0.783 RESID 11 (T): N 119.032 119.032 117.228 1.804 RESID 11 (T): HA 4.061 4.061 4.036 0.025 RESID 11 (T): C 175.574 175.574 176.372 -0.798 RESID 11 (T): CA 67.210 67.210 67.498 -0.287 RESID 11 (T): CB 68.319 68.319 68.781 -0.462 RESID 11 (T): H 7.670 7.670 8.066 -0.396 RESID 12 (I): N 122.228 122.228 121.193 1.035 RESID 12 (I): HA 3.639 3.639 3.651 -0.012 RESID 12 (I): C 177.455 177.455 178.050 -0.595 RESID 12 (I): CA 64.909 64.909 65.060 -0.151 RESID 12 (I): CB 37.578 37.578 37.713 -0.135 RESID 12 (I): H 8.303 8.303 8.314 -0.011 RESID 13 (K): N 114.462 114.462 118.916 -4.454 RESID 13 (K): HA 4.134 4.134 4.130 0.004 RESID 13 (K): C 177.547 177.547 177.953 -0.406 RESID 13 (K): CA 58.400 58.400 58.642 -0.242 RESID 13 (K): CB 33.006 33.006 32.364 0.642 RESID 13 (K): H 7.709 7.709 7.988 -0.279 RESID 14 (S): N 112.642 112.642 112.013 0.629 RESID 14 (S): HA 4.551 4.551 4.567 -0.016 RESID 14 (S): C 174.532 174.532 174.813 -0.281 RESID 14 (S): CA 59.744 59.744 59.540 0.204 RESID 14 (S): CB 65.009 65.009 64.430 0.579 RESID 14 (S): H 7.749 7.749 7.792 -0.043 RESID 15 (E): N 121.266 121.266 120.718 0.548 RESID 15 (E): HA 4.564 4.564 4.367 0.197 RESID 15 (E): C 176.789 176.789 176.259 0.530 RESID 15 (E): CA 54.445 54.445 55.795 -1.350 RESID 15 (E): CB 30.326 30.326 30.986 -0.660 RESID 15 (E): H 8.101 8.101 7.671 0.430 RESID 16 (D): N 122.253 122.253 120.120 2.133 RESID 16 (D): HA 4.340 4.340 4.782 -0.442 RESID 16 (D): C 176.469 176.469 175.687 0.782 RESID 16 (D): CA 58.759 58.759 56.321 2.438 RESID 16 (D): CB 40.818 40.818 42.173 -1.355 RESID 16 (D): H 8.685 8.685 8.776 -0.091 RESID 17 (V): N 118.536 118.536 117.608 0.928 RESID 17 (V): HA 4.915 4.915 4.987 -0.072 RESID 17 (V): C 174.452 174.452 174.147 0.305 RESID 17 (V): CA 61.903 61.903 60.857 1.046 RESID 17 (V): CB 34.377 34.377 34.876 -0.499 RESID 17 (V): H 8.547 8.547 7.746 0.801 RESID 18 (V): N 125.917 125.917 126.200 -0.283 RESID 18 (V): HA 5.255 5.255 5.143 0.112 RESID 18 (V): C 174.158 174.158 174.424 -0.266 RESID 18 (V): CA 60.102 60.102 60.457 -0.355 RESID 18 (V): CB 36.055 36.055 36.181 -0.126 RESID 18 (V): H 8.755 8.755 9.033 -0.278 RESID 19 (T): N 120.107 120.107 117.240 2.867 RESID 19 (T): HA 5.795 5.795 5.350 0.445 RESID 19 (T): C 171.126 171.126 172.893 -1.767 RESID 19 (T): CA 58.118 58.118 60.109 -1.992 RESID 19 (T): CB 72.547 72.547 72.063 0.484 RESID 19 (T): H 8.938 8.938 8.856 0.082 RESID 20 (F): N 125.287 125.287 124.632 0.655 RESID 20 (F): HA 5.504 5.504 5.569 -0.065 RESID 20 (F): C 175.200 175.200 174.791 0.409 RESID 20 (F): CA 56.498 56.498 57.054 -0.556 RESID 20 (F): CB 41.661 41.661 41.673 -0.012 RESID 20 (F): H 8.230 8.230 8.216 0.014 RESID 21 (I): N 114.660 114.660 116.115 -1.455 RESID 21 (I): HA 4.812 4.812 4.861 -0.049 RESID 21 (I): C 173.918 173.918 173.830 0.088 RESID 21 (I): CA 59.363 59.363 59.227 0.136 RESID 21 (I): CB 43.820 43.820 42.548 1.272 RESID 21 (I): H 9.042 9.042 9.338 -0.296 RESID 22 (K): N 117.197 117.197 122.433 -5.236 RESID 22 (K): HA 4.603 4.603 4.631 -0.028 RESID 22 (K): C 175.935 175.935 175.451 0.484 RESID 22 (K): CA 56.698 56.698 54.719 1.979 RESID 22 (K): CB 33.193 33.193 32.379 0.814 RESID 22 (K): H 8.581 8.581 8.573 0.008 RESID 23 (G): N 117.108 117.108 108.805 8.303 RESID 23 (G): C 170.793 170.793 172.234 -1.441 RESID 23 (G): CA 44.637 44.637 44.703 -0.066 RESID 23 (G): H 9.178 9.178 7.579 1.599 RESID 24 (L): N 117.859 117.859 120.674 -2.815 RESID 24 (L): HA 4.860 4.860 4.656 0.204 RESID 24 (L): C 176.709 176.709 175.895 0.814 RESID 24 (L): CA 51.950 51.950 53.084 -1.134 RESID 24 (L): CB 43.008 43.008 41.370 1.638 RESID 24 (L): H 7.162 7.162 7.826 -0.664 RESID 25 (P): HA 3.953 3.953 4.473 -0.520 RESID 25 (P): C 177.190 177.190 177.500 -0.310 RESID 25 (P): CA 66.322 66.322 64.957 1.365 RESID 25 (P): CB 31.724 31.724 32.272 -0.548 RESID 26 (E): N 111.260 111.260 117.015 -5.755 RESID 26 (E): HA 4.205 4.205 4.226 -0.021 RESID 26 (E): C 176.429 176.429 176.473 -0.044 RESID 26 (E): CA 56.743 56.743 57.420 -0.677 RESID 26 (E): CB 28.698 28.698 29.284 -0.586 RESID 26 (E): H 8.807 8.807 8.301 0.506 RESID 27 (A): N 122.547 122.547 123.232 -0.685 RESID 27 (A): HA 4.587 4.587 4.629 -0.042 RESID 27 (A): C 172.342 172.342 174.980 -2.638 RESID 27 (A): CA 50.884 50.884 49.949 0.935 RESID 27 (A): CB 18.695 18.695 18.723 -0.028 RESID 27 (A): H 7.856 7.856 7.748 0.108 RESID 28 (P): HA 4.642 4.642 4.559 0.083 RESID 28 (P): C 178.512 178.512 176.370 2.142 RESID 28 (P): CA 63.106 63.106 62.705 0.401 RESID 28 (P): CB 32.065 32.065 32.803 -0.738 RESID 29 (M): N 119.426 119.426 119.641 -0.215 RESID 29 (M): HA 4.758 4.758 4.559 0.199 RESID 29 (M): C 175.374 175.374 176.140 -0.766 RESID 29 (M): CA 54.594 54.594 56.771 -2.177 RESID 29 (M): CB 33.036 33.036 33.067 -0.031 RESID 29 (M): H 8.828 8.828 8.639 0.189 RESID 30 (C): N 116.089 116.089 117.121 -1.032 RESID 30 (C): HA 4.852 4.852 4.664 0.188 RESID 30 (C): C 176.028 176.028 174.152 1.876 RESID 30 (C): CA 58.725 58.725 57.724 1.001 RESID 30 (C): CB 33.259 33.259 31.675 1.584 RESID 30 (C): H 7.455 7.455 7.525 -0.070 RESID 31 (A): HA 4.080 4.080 4.103 -0.023 RESID 31 (A): C 180.222 180.222 178.429 1.793 RESID 31 (A): CA 54.694 54.694 54.649 0.045 RESID 31 (A): CB 18.681 18.681 18.654 0.027 RESID 32 (Y): N 121.972 121.972 118.043 3.929 RESID 32 (Y): HA 4.333 4.333 4.175 0.158 RESID 32 (Y): C 178.673 178.673 177.985 0.688 RESID 32 (Y): CA 59.929 59.929 61.728 -1.799 RESID 32 (Y): CB 37.037 37.037 37.733 -0.696 RESID 32 (Y): H 8.846 8.846 8.478 0.368 RESID 33 (S): N 125.375 125.375 114.602 10.773 RESID 33 (S): HA 4.013 4.013 4.209 -0.196 RESID 33 (S): C 174.906 174.906 176.194 -1.288 RESID 33 (S): CA 64.417 64.417 62.402 2.015 RESID 33 (S): CB 62.687 62.687 62.515 0.172 RESID 33 (S): H 10.272 10.272 8.318 1.954 RESID 34 (K): N 121.216 121.216 122.565 -1.349 RESID 34 (K): HA 3.853 3.853 4.000 -0.147 RESID 34 (K): C 177.083 177.083 178.712 -1.629 RESID 34 (K): CA 59.663 59.663 58.927 0.736 RESID 34 (K): CB 32.150 32.150 32.264 -0.114 RESID 34 (K): H 8.024 8.024 8.042 -0.018 RESID 35 (R): N 117.269 117.269 119.177 -1.908 RESID 35 (R): HA 4.149 4.149 4.048 0.101 RESID 35 (R): C 178.058 178.058 178.926 -0.868 RESID 35 (R): CA 58.976 58.976 58.501 0.475 RESID 35 (R): CB 29.712 29.712 29.666 0.046 RESID 35 (R): H 7.559 7.559 8.038 -0.479 RESID 36 (M): N 117.954 117.954 119.371 -1.417 RESID 36 (M): HA 4.068 4.068 4.188 -0.120 RESID 36 (M): C 176.963 176.963 177.876 -0.913 RESID 36 (M): CA 58.195 58.195 57.797 0.398 RESID 36 (M): CB 31.742 31.742 32.335 -0.593 RESID 36 (M): H 8.027 8.027 7.925 0.102 RESID 37 (I): N 118.650 118.650 119.476 -0.826 RESID 37 (I): HA 3.520 3.520 3.465 0.055 RESID 37 (I): C 177.631 177.631 178.022 -0.391 RESID 37 (I): CA 61.873 61.873 64.047 -2.174 RESID 37 (I): CB 35.172 35.172 36.474 -1.302 RESID 37 (I): H 7.825 7.825 7.620 0.204 RESID 38 (D): N 119.229 119.229 120.445 -1.216 RESID 38 (D): HA 4.330 4.330 4.340 -0.010 RESID 38 (D): C 180.208 180.208 178.612 1.596 RESID 38 (D): CA 57.530 57.530 57.424 0.106 RESID 38 (D): CB 39.970 39.970 40.684 -0.713 RESID 38 (D): H 8.629 8.629 8.127 0.502 RESID 39 (V): N 121.475 121.475 119.477 1.998 RESID 39 (V): HA 3.575 3.575 3.681 -0.106 RESID 39 (V): C 177.056 177.056 178.164 -1.108 RESID 39 (V): CA 66.810 66.810 66.182 0.628 RESID 39 (V): CB 31.495 31.495 31.406 0.089 RESID 39 (V): H 7.879 7.879 7.488 0.391 RESID 40 (L): N 118.145 118.145 119.118 -0.973 RESID 40 (L): HA 3.774 3.774 3.901 -0.127 RESID 40 (L): C 179.794 179.794 178.781 1.013 RESID 40 (L): CA 58.164 58.164 57.774 0.390 RESID 40 (L): CB 40.597 40.597 41.195 -0.598 RESID 40 (L): H 7.574 7.574 7.233 0.341 RESID 41 (E): N 116.305 116.305 119.224 -2.919 RESID 41 (E): HA 4.297 4.297 4.145 0.152 RESID 41 (E): C 181.117 181.117 179.552 1.565 RESID 41 (E): CA 58.552 58.552 59.275 -0.723 RESID 41 (E): CB 29.121 29.121 29.668 -0.547 RESID 41 (E): H 8.871 8.871 8.607 0.264 RESID 42 (A): N 124.797 124.797 121.880 2.917 RESID 42 (A): HA 4.165 4.165 4.172 -0.007 RESID 42 (A): C 180.275 180.275 177.898 2.377 RESID 42 (A): CA 54.980 54.980 54.412 0.568 RESID 42 (A): CB 17.659 17.659 18.469 -0.810 RESID 42 (A): H 8.285 8.285 8.566 -0.281 RESID 43 (L): N 115.767 115.767 114.758 1.009 RESID 43 (L): HA 4.249 4.249 4.502 -0.253 RESID 43 (L): C 177.177 177.177 176.672 0.505 RESID 43 (L): CA 55.406 55.406 54.042 1.364 RESID 43 (L): CB 43.483 43.483 42.388 1.095 RESID 43 (L): H 7.528 7.528 7.620 -0.092 RESID 44 (G): N 108.593 108.593 107.187 1.406 RESID 44 (G): C 175.011 175.011 174.218 0.793 RESID 44 (G): CA 46.341 46.341 45.365 0.976 RESID 44 (G): H 7.927 7.927 7.670 0.257 RESID 45 (L): N 117.269 117.269 118.114 -0.845 RESID 45 (L): HA 4.452 4.452 4.969 -0.517 RESID 45 (L): C 176.976 176.976 177.147 -0.171 RESID 45 (L): CA 54.400 54.400 53.715 0.685 RESID 45 (L): CB 42.716 42.716 42.842 -0.126 RESID 45 (L): H 7.482 7.482 7.555 -0.073 RESID 46 (E): N 121.177 121.177 121.201 -0.024 RESID 46 (E): HA 4.463 4.463 4.423 0.040 RESID 46 (E): C 176.135 176.135 175.003 1.132 RESID 46 (E): CA 55.524 55.524 55.489 0.035 RESID 46 (E): CB 30.233 30.233 30.313 -0.080 RESID 46 (E): H 8.250 8.250 8.743 -0.493 RESID 47 (Y): N 119.617 119.617 119.827 -0.210 RESID 47 (Y): HA 5.298 5.298 5.343 -0.045 RESID 47 (Y): C 173.798 173.798 174.808 -1.010 RESID 47 (Y): CA 55.824 55.824 55.263 0.562 RESID 47 (Y): CB 41.071 41.071 40.494 0.577 RESID 47 (Y): H 7.874 7.874 7.908 -0.034 RESID 48 (T): N 117.577 117.577 117.938 -0.361 RESID 48 (T): HA 4.266 4.266 4.442 -0.176 RESID 48 (T): C 171.941 171.941 173.041 -1.100 RESID 48 (T): CA 62.299 62.299 61.682 0.617 RESID 48 (T): CB 70.899 70.899 70.696 0.203 RESID 48 (T): H 8.549 8.549 8.461 0.088 RESID 49 (S): N 121.488 121.488 120.990 0.498 RESID 49 (S): HA 5.516 5.516 4.979 0.537 RESID 49 (S): C 173.691 173.691 173.355 0.336 RESID 49 (S): CA 55.758 55.758 56.799 -1.041 RESID 49 (S): CB 66.386 66.386 64.415 1.971 RESID 49 (S): H 8.536 8.536 8.489 0.047 RESID 50 (F): N 124.791 124.791 125.444 -0.653 RESID 50 (F): HA 4.715 4.715 4.632 0.083 RESID 50 (F): C 173.608 173.608 174.500 -0.892 RESID 50 (F): CA 57.339 57.339 56.955 0.384 RESID 50 (F): CB 43.529 43.529 41.621 1.908 RESID 50 (F): H 8.627 8.627 8.852 -0.225 RESID 51 (D): N 120.606 120.606 124.218 -3.612 RESID 51 (D): HA 5.370 5.370 5.501 -0.131 RESID 51 (D): C 178.779 178.779 177.801 0.978 RESID 51 (D): CA 52.234 52.234 51.922 0.312 RESID 51 (D): CB 42.175 42.175 41.761 0.414 RESID 51 (D): H 8.415 8.415 8.732 -0.317 RESID 52 (V): N 119.623 119.623 117.685 1.938 RESID 52 (V): HA 4.106 4.106 4.010 0.096 RESID 52 (V): C 176.682 176.682 176.316 0.366 RESID 52 (V): CA 63.327 63.327 64.394 -1.067 RESID 52 (V): CB 31.774 31.774 31.469 0.305 RESID 52 (V): H 9.307 9.307 7.907 1.400 RESID 53 (L): N 118.392 118.392 118.666 -0.274 RESID 53 (L): HA 4.258 4.258 4.296 -0.038 RESID 53 (L): C 179.153 179.153 177.801 1.352 RESID 53 (L): CA 55.763 55.763 55.906 -0.143 RESID 53 (L): CB 41.035 41.035 41.616 -0.581 RESID 53 (L): H 9.008 9.008 8.101 0.907 RESID 54 (A): N 119.577 119.577 119.097 0.480 RESID 54 (A): HA 4.240 4.240 4.262 -0.022 RESID 54 (A): C 177.657 177.657 177.693 -0.036 RESID 54 (A): CA 53.388 53.388 53.175 0.213 RESID 54 (A): CB 20.119 20.119 19.833 0.286 RESID 54 (A): H 7.304 7.304 7.816 -0.512 RESID 55 (H): N 114.383 114.383 115.551 -1.168 RESID 55 (H): HA 5.124 5.124 4.785 0.339 RESID 55 (H): C 174.238 174.238 173.306 0.932 RESID 55 (H): CA 54.094 54.094 54.701 -0.607 RESID 55 (H): CB 33.789 33.789 32.517 1.272 RESID 55 (H): H 6.894 6.894 7.861 -0.967 RESID 56 (P): HA 4.326 4.326 4.368 -0.042 RESID 56 (P): CA 65.262 65.262 65.364 -0.102 RESID 56 (P): CB 32.041 32.041 32.552 -0.511 RESID 57 (V): HA 3.987 3.987 3.735 0.252 RESID 57 (V): C 177.804 177.804 178.392 -0.588 RESID 57 (V): CA 65.327 65.327 66.662 -1.335 RESID 57 (V): CB 31.221 31.221 31.551 -0.330 RESID 57 (V): H 9.778 9.778 8.034 1.744 RESID 58 (V): N 120.641 120.641 118.807 1.834 RESID 58 (V): HA 3.532 3.532 3.726 -0.194 RESID 58 (V): C 177.270 177.270 177.830 -0.560 RESID 58 (V): CA 65.910 65.910 66.320 -0.410 RESID 58 (V): CB 31.422 31.422 31.185 0.237 RESID 58 (V): H 7.540 7.540 7.800 -0.260 RESID 59 (R): N 118.263 118.263 119.538 -1.275 RESID 59 (R): HA 3.914 3.914 4.060 -0.146 RESID 59 (R): C 178.579 178.579 178.746 -0.167 RESID 59 (R): CA 59.979 59.979 59.628 0.351 RESID 59 (R): CB 29.952 29.952 29.415 0.537 RESID 59 (R): H 7.536 7.536 7.701 -0.165 RESID 60 (S): N 113.091 113.091 116.720 -3.629 RESID 60 (S): HA 4.161 4.161 4.206 -0.045 RESID 60 (S): C 175.761 175.761 176.192 -0.431 RESID 60 (S): CA 61.435 61.435 61.663 -0.228 RESID 60 (S): CB 62.721 62.721 63.361 -0.639 RESID 60 (S): H 8.204 8.204 8.755 -0.551 RESID 61 (Y): N 123.436 123.436 123.602 -0.166 RESID 61 (Y): HA 3.882 3.882 4.142 -0.260 RESID 61 (Y): C 177.731 177.731 176.925 0.806 RESID 61 (Y): CA 62.028 62.028 61.562 0.466 RESID 61 (Y): CB 39.155 39.155 38.554 0.601 RESID 61 (Y): H 8.024 8.024 7.612 0.412 RESID 62 (V): N 115.253 115.253 118.764 -3.511 RESID 62 (V): HA 3.529 3.529 3.310 0.219 RESID 62 (V): C 176.990 176.990 177.703 -0.713 RESID 62 (V): CA 65.224 65.224 66.482 -1.258 RESID 62 (V): CB 31.436 31.436 30.839 0.597 RESID 62 (V): H 7.754 7.754 8.226 -0.472 RESID 63 (K): N 117.543 117.543 118.090 -0.547 RESID 63 (K): HA 4.029 4.029 3.924 0.105 RESID 63 (K): C 177.549 177.549 179.269 -1.720 RESID 63 (K): CA 58.327 58.327 59.172 -0.845 RESID 63 (K): CB 32.761 32.761 32.270 0.491 RESID 63 (K): H 7.367 7.367 7.739 -0.372 RESID 64 (E): N 116.093 116.093 114.879 1.214 RESID 64 (E): HA 4.114 4.114 4.229 -0.115 RESID 64 (E): C 177.547 177.547 177.422 0.125 RESID 64 (E): CA 57.505 57.505 57.926 -0.421 RESID 64 (E): CB 30.377 30.377 30.458 -0.081 RESID 64 (E): H 7.701 7.701 7.667 0.034 RESID 65 (V): N 116.739 116.739 116.460 0.279 RESID 65 (V): HA 3.835 3.835 4.110 -0.275 RESID 65 (V): C 176.335 176.335 176.281 0.054 RESID 65 (V): CA 63.496 63.496 63.208 0.288 RESID 65 (V): CB 32.243 32.243 33.071 -0.827 RESID 65 (V): H 7.608 7.608 7.896 -0.288 RESID 66 (S): N 114.353 114.353 117.123 -2.770 RESID 66 (S): HA 4.230 4.230 4.613 -0.383 RESID 66 (S): C 174.345 174.345 174.009 0.336 RESID 66 (S): CA 58.038 58.038 58.094 -0.056 RESID 66 (S): CB 63.898 63.898 62.187 1.711 RESID 66 (S): H 7.526 7.526 7.374 0.152 RESID 67 (E): N 121.681 121.681 120.699 0.982 RESID 67 (E): HA 3.865 3.865 4.014 -0.149 RESID 67 (E): C 175.748 175.748 176.625 -0.877 RESID 67 (E): CA 57.845 57.845 57.280 0.565 RESID 67 (E): CB 29.380 29.380 29.781 -0.401 RESID 67 (E): H 7.966 7.966 7.585 0.381 RESID 68 (W): N 119.264 119.264 120.772 -1.508 RESID 68 (W): HA 4.935 4.935 4.544 0.391 RESID 68 (W): CA 53.856 53.856 54.872 -1.016 RESID 68 (W): CB 30.717 30.717 29.557 1.160 RESID 68 (W): H 7.633 7.633 7.619 0.014 RESID 69 (P): HA 4.442 4.442 4.344 0.098 RESID 69 (P): C 176.375 176.375 176.450 -0.075 RESID 69 (P): CA 63.567 63.567 63.414 0.153 RESID 69 (P): CB 31.513 31.513 32.043 -0.530 RESID 70 (T): N 114.312 114.312 117.029 -2.717 RESID 70 (T): HA 4.344 4.344 4.248 0.096 RESID 70 (T): C 172.275 172.275 174.309 -2.034 RESID 70 (T): CA 61.465 61.465 63.649 -2.184 RESID 70 (T): CB 70.433 70.433 69.542 0.891 RESID 70 (T): H 7.162 7.162 7.628 -0.466 RESID 71 (I): N 123.770 123.770 125.616 -1.846 RESID 71 (I): HA 4.502 4.502 4.617 -0.115 RESID 71 (I): C 175.106 175.106 174.539 0.567 RESID 71 (I): CA 55.755 55.755 57.480 -1.725 RESID 71 (I): CB 40.077 40.077 39.185 0.892 RESID 71 (I): H 8.398 8.398 8.326 0.072 RESID 72 (P): HA 5.558 5.558 5.216 0.342 RESID 72 (P): C 175.507 175.507 175.637 -0.130 RESID 72 (P): CA 62.438 62.438 62.417 0.021 RESID 72 (P): CB 37.656 37.656 33.733 3.923 RESID 73 (Q): N 112.013 112.013 116.861 -4.848 RESID 73 (Q): HA 5.092 5.092 5.207 -0.115 RESID 73 (Q): C 174.559 174.559 174.285 0.274 RESID 73 (Q): CA 55.529 55.529 54.358 1.171 RESID 73 (Q): CB 34.440 34.440 33.188 1.252 RESID 73 (Q): H 8.521 8.521 8.289 0.232 RESID 74 (L): N 124.684 124.684 121.012 3.672 RESID 74 (L): HA 5.332 5.332 5.386 -0.054 RESID 74 (L): C 172.761 172.761 174.760 -1.999 RESID 74 (L): CA 54.555 54.555 53.732 0.823 RESID 74 (L): CB 47.043 47.043 46.367 0.676 RESID 74 (L): H 8.266 8.266 8.980 -0.714 RESID 75 (F): N 126.827 126.827 122.777 4.050 RESID 75 (F): HA 5.243 5.243 5.482 -0.239 RESID 75 (F): C 174.813 174.813 174.819 -0.006 RESID 75 (F): CA 57.068 57.068 56.697 0.371 RESID 75 (F): CB 42.649 42.649 43.651 -1.002 RESID 75 (F): H 9.692 9.692 9.213 0.479 RESID 76 (I): N 118.421 118.421 122.363 -3.942 RESID 76 (I): HA 5.103 5.103 4.970 0.133 RESID 76 (I): C 176.242 176.242 176.294 -0.052 RESID 76 (I): CA 59.193 59.193 58.992 0.201 RESID 76 (I): CB 40.525 40.525 40.352 0.173 RESID 76 (I): H 8.612 8.612 9.282 -0.670 RESID 77 (K): N 129.856 129.856 126.561 3.295 RESID 77 (K): HA 4.192 4.192 4.064 0.128 RESID 77 (K): C 175.887 175.887 176.479 -0.592 RESID 77 (K): CA 56.601 56.601 57.284 -0.683 RESID 77 (K): CB 30.599 30.599 29.475 1.124 RESID 77 (K): H 10.357 10.357 9.133 1.224 RESID 78 (A): N 114.323 114.323 117.217 -2.894 RESID 78 (A): HA 3.838 3.838 4.103 -0.265 RESID 78 (A): C 175.949 175.949 176.481 -0.532 RESID 78 (A): CA 53.518 53.518 53.743 -0.225 RESID 78 (A): CB 18.235 18.235 18.157 0.078 RESID 78 (A): H 9.554 9.554 8.787 0.767 RESID 79 (E): N 120.498 120.498 118.265 2.233 RESID 79 (E): HA 4.764 4.764 4.821 -0.057 RESID 79 (E): C 175.200 175.200 174.969 0.231 RESID 79 (E): CA 54.771 54.771 54.318 0.453 RESID 79 (E): CB 32.002 32.002 32.919 -0.916 RESID 79 (E): H 8.219 8.219 7.814 0.405 RESID 80 (F): N 125.962 125.962 125.476 0.486 RESID 80 (F): HA 3.392 3.392 3.462 -0.070 RESID 80 (F): C 175.280 175.280 174.816 0.464 RESID 80 (F): CA 58.259 58.259 58.674 -0.415 RESID 80 (F): CB 38.548 38.548 39.023 -0.475 RESID 80 (F): H 8.935 8.935 8.748 0.187 RESID 81 (V): N 128.637 128.637 124.913 3.724 RESID 81 (V): HA 3.769 3.769 4.055 -0.286 RESID 81 (V): C 174.733 174.733 174.879 -0.146 RESID 81 (V): CA 63.039 63.039 62.254 0.785 RESID 81 (V): CB 32.638 32.638 33.804 -1.166 RESID 81 (V): H 8.288 8.288 8.174 0.114 RESID 82 (G): N 100.310 100.310 106.145 -5.835 RESID 82 (G): C 172.515 172.515 172.497 0.018 RESID 82 (G): CA 45.220 45.220 44.318 0.902 RESID 82 (G): H 5.816 5.816 6.384 -0.568 RESID 83 (G): N 104.342 104.342 107.134 -2.792 RESID 83 (G): C 173.758 173.758 175.209 -1.451 RESID 83 (G): CA 43.823 43.823 43.905 -0.082 RESID 83 (G): H 7.401 7.401 8.156 -0.755 RESID 84 (L): N 118.350 118.350 121.067 -2.717 RESID 84 (L): HA 3.781 3.781 4.056 -0.275 RESID 84 (L): C 178.245 178.245 178.816 -0.571 RESID 84 (L): CA 58.254 58.254 57.724 0.530 RESID 84 (L): CB 42.602 42.602 42.061 0.541 RESID 84 (L): H 8.807 8.807 8.151 0.656 RESID 85 (D): N 118.373 118.373 118.495 -0.122 RESID 85 (D): HA 4.266 4.266 4.362 -0.096 RESID 85 (D): C 178.296 178.296 178.760 -0.464 RESID 85 (D): CA 57.612 57.612 57.666 -0.054 RESID 85 (D): CB 39.499 39.499 40.447 -0.948 RESID 85 (D): H 8.697 8.697 8.459 0.238 RESID 86 (I): N 120.495 120.495 120.096 0.399 RESID 86 (I): HA 3.846 3.846 3.804 0.042 RESID 86 (I): C 177.657 177.657 177.565 0.092 RESID 86 (I): CA 62.858 62.858 62.435 0.423 RESID 86 (I): CB 37.513 37.513 36.811 0.702 RESID 86 (I): H 7.605 7.605 7.447 0.158 RESID 87 (V): N 120.596 120.596 120.288 0.308 RESID 87 (V): HA 3.307 3.307 3.560 -0.253 RESID 87 (V): C 177.629 177.629 177.347 0.282 RESID 87 (V): CA 67.711 67.711 66.603 1.108 RESID 87 (V): CB 31.665 31.665 31.622 0.043 RESID 87 (V): H 7.934 7.934 7.636 0.298 RESID 88 (T): N 112.971 112.971 112.321 0.650 RESID 88 (T): HA 3.822 3.822 4.031 -0.209 RESID 88 (T): C 176.896 176.896 176.827 0.069 RESID 88 (T): CA 66.898 66.898 65.781 1.117 RESID 88 (T): CB 68.370 68.370 68.804 -0.434 RESID 88 (T): H 8.719 8.719 7.567 1.151 RESID 89 (K): N 123.633 123.633 122.432 1.201 RESID 89 (K): HA 4.149 4.149 4.254 -0.105 RESID 89 (K): C 179.648 179.648 179.469 0.179 RESID 89 (K): CA 59.626 59.626 57.988 1.638 RESID 89 (K): CB 32.088 32.088 31.748 0.340 RESID 89 (K): H 7.568 7.568 8.265 -0.697 RESID 90 (M): N 118.147 118.147 119.770 -1.623 RESID 90 (M): HA 4.333 4.333 4.096 0.237 RESID 90 (M): C 179.634 179.634 178.772 0.862 RESID 90 (M): CA 58.590 58.590 59.058 -0.468 RESID 90 (M): CB 34.033 34.033 32.330 1.703 RESID 90 (M): H 8.520 8.520 8.573 -0.053 RESID 91 (L): N 124.789 124.789 121.075 3.714 RESID 91 (L): HA 4.200 4.200 3.930 0.270 RESID 91 (L): C 179.696 179.696 178.996 0.700 RESID 91 (L): CA 58.081 58.081 58.029 0.052 RESID 91 (L): CB 41.861 41.861 41.765 0.096 RESID 91 (L): H 8.792 8.792 7.998 0.794 RESID 92 (E): N 118.965 118.965 119.482 -0.517 RESID 92 (E): HA 4.017 4.017 4.012 0.005 RESID 92 (E): C 178.352 178.352 178.512 -0.160 RESID 92 (E): CA 59.078 59.078 59.108 -0.030 RESID 92 (E): CB 29.691 29.691 29.657 0.034 RESID 92 (E): H 7.999 7.999 7.914 0.085 RESID 93 (S): N 111.381 111.381 113.041 -1.660 RESID 93 (S): HA 4.406 4.406 4.402 0.004 RESID 93 (S): C 175.948 175.948 175.296 0.652 RESID 93 (S): CA 59.192 59.192 59.165 0.027 RESID 93 (S): CB 64.227 64.227 63.357 0.870 RESID 93 (S): H 8.270 8.270 8.218 0.052 RESID 94 (G): N 109.172 109.172 109.371 -0.199 RESID 94 (G): C 174.906 174.906 175.807 -0.901 RESID 94 (G): CA 45.383 45.383 46.299 -0.916 RESID 94 (G): H 7.406 7.406 7.914 -0.508 RESID 95 (D): N 122.640 122.640 122.182 0.458 RESID 95 (D): HA 4.479 4.479 4.443 0.036 RESID 95 (D): C 178.486 178.486 177.859 0.627 RESID 95 (D): CA 57.251 57.251 56.582 0.669 RESID 95 (D): CB 41.370 41.370 40.789 0.581 RESID 95 (D): H 8.337 8.337 7.858 0.479 RESID 96 (L): N 122.329 122.329 119.966 2.363 RESID 96 (L): HA 4.081 4.081 4.065 0.016 RESID 96 (L): C 177.070 177.070 178.335 -1.265 RESID 96 (L): CA 57.960 57.960 58.295 -0.335 RESID 96 (L): CB 40.902 40.902 41.504 -0.602 RESID 96 (L): H 7.992 7.992 7.933 0.059 RESID 97 (K): N 118.159 118.159 118.092 0.067 RESID 97 (K): HA 3.921 3.921 3.884 0.037 RESID 97 (K): C 178.245 178.245 179.042 -0.797 RESID 97 (K): CA 60.100 60.100 60.033 0.067 RESID 97 (K): CB 31.928 31.928 31.820 0.108 RESID 97 (K): H 8.254 8.254 8.417 -0.163 RESID 98 (K): N 117.677 117.677 119.263 -1.586 RESID 98 (K): HA 3.937 3.937 4.008 -0.071 RESID 98 (K): C 177.471 177.471 178.829 -1.358 RESID 98 (K): CA 59.930 59.930 59.390 0.540 RESID 98 (K): CB 32.740 32.740 32.361 0.379 RESID 98 (K): H 7.388 7.388 7.989 -0.601 RESID 99 (M): N 119.426 119.426 119.811 -0.385 RESID 99 (M): HA 4.138 4.138 4.124 0.014 RESID 99 (M): C 178.018 178.018 178.394 -0.376 RESID 99 (M): CA 59.151 59.151 59.036 0.115 RESID 99 (M): CB 32.550 32.550 32.720 -0.170 RESID 99 (M): H 7.934 7.934 8.207 -0.273 RESID 100 (L): N 118.006 118.006 118.393 -0.387 RESID 100 (L): HA 3.791 3.791 3.835 -0.044 RESID 100 (L): C 178.592 178.592 178.816 -0.224 RESID 100 (L): CA 58.602 58.602 58.370 0.232 RESID 100 (L): CB 40.700 40.700 41.260 -0.560 RESID 100 (L): H 8.131 8.131 8.193 -0.062 RESID 101 (R): N 118.551 118.551 118.092 0.459 RESID 101 (R): HA 4.126 4.126 4.085 0.041 RESID 101 (R): C 181.117 181.117 178.998 2.119 RESID 101 (R): CA 59.277 59.277 58.896 0.381 RESID 101 (R): CB 29.792 29.792 29.549 0.243 RESID 101 (R): H 8.045 8.045 7.762 0.283 RESID 102 (D): N 122.544 122.544 121.446 1.098 RESID 102 (D): HA 4.405 4.405 4.557 -0.152 RESID 102 (D): C 178.405 178.405 177.912 0.493 RESID 102 (D): CA 57.302 57.302 56.779 0.523 RESID 102 (D): CB 40.313 40.313 40.915 -0.602 RESID 102 (D): H 8.828 8.828 7.901 0.927 RESID 103 (K): N 116.177 116.177 117.179 -1.002 RESID 103 (K): HA 4.396 4.396 4.580 -0.184 RESID 103 (K): C 176.282 176.282 176.026 0.256 RESID 103 (K): CA 55.324 55.324 54.350 0.974 RESID 103 (K): CB 32.715 32.715 32.410 0.305 RESID 103 (K): H 7.847 7.847 7.908 -0.061 RESID 104 (G): N 108.597 108.597 106.939 1.658 RESID 104 (G): C 174.450 174.450 175.014 -0.564 RESID 104 (G): CA 46.323 46.323 45.460 0.863 RESID 104 (G): H 7.930 7.930 7.394 0.536 RESID 105 (I): N 123.232 123.232 119.370 3.862 RESID 105 (I): HA 4.109 4.109 4.191 -0.082 RESID 105 (I): C 175.374 175.374 175.934 -0.560 RESID 105 (I): CA 60.643 60.643 60.827 -0.184 RESID 105 (I): CB 38.688 38.688 38.837 -0.149 RESID 105 (I): H 8.323 8.323 8.150 0.173 RESID 106 (T): N 123.522 123.522 121.521 2.001 RESID 106 (T): HA 4.155 4.155 4.393 -0.238 RESID 106 (T): C 173.223 173.223 173.648 -0.425 RESID 106 (T): CA 63.189 63.189 63.020 0.169 RESID 106 (T): CB 69.242 69.242 68.252 0.989 RESID 106 (T): H 8.521 8.521 8.391 0.130 RESID 107 (C): N 120.688 120.688 123.417 -2.729 RESID 107 (C): HA 4.867 4.867 5.324 -0.457 RESID 107 (C): C 173.798 173.798 173.365 0.433 RESID 107 (C): CA 56.552 56.552 56.301 0.251 RESID 107 (C): CB 30.462 30.462 31.054 -0.592 RESID 107 (C): H 8.247 8.247 8.322 -0.075 RESID 108 (R): N 122.349 122.349 120.957 1.392 RESID 108 (R): HA 4.291 4.291 4.238 0.053 RESID 108 (R): C 175.547 175.547 176.100 -0.553 RESID 108 (R): CA 56.300 56.300 56.759 -0.459 RESID 108 (R): CB 31.276 31.276 30.561 0.715 RESID 108 (R): H 8.512 8.512 8.287 0.225 RESID 109 (D): N 121.453 121.453 121.303 0.150 RESID 109 (D): HA 4.625 4.625 4.452 0.173 RESID 109 (D): C 174.973 174.973 176.624 -1.651 RESID 109 (D): CA 54.239 54.239 55.118 -0.879 RESID 109 (D): CB 40.956 40.956 40.786 0.170 RESID 109 (D): H 8.399 8.399 8.341 0.058 N HA C CA CB H RESID 3 (M): -1.951 -0.272 -0.654 0.920 1.043 -0.020 RESID 4 (V): -4.488 -0.000 0.110 0.183 0.894 -0.251 RESID 5 (K): 0.859 -0.437 -0.106 1.262 0.066 -0.011 RESID 6 (K): -0.670 -0.030 -1.394 -0.207 0.546 -0.006 RESID 7 (D): -3.037 -0.088 0.470 0.057 0.411 -0.541 RESID 8 (I): 1.038 -0.251 0.036 -0.286 -0.006 0.092 RESID 9 (D): -0.374 -0.221 0.146 0.685 0.937 0.265 RESID 10 (D): -1.276 -0.155 0.911 0.087 -0.958 0.783 RESID 11 (T): 1.804 0.025 -0.798 -0.287 -0.462 -0.396 RESID 12 (I): 1.035 -0.012 -0.595 -0.151 -0.135 -0.011 RESID 13 (K): -4.454 0.004 -0.406 -0.242 0.642 -0.279 RESID 14 (S): 0.629 -0.016 -0.281 0.204 0.579 -0.043 RESID 15 (E): 0.548 0.197 0.530 -1.350 -0.660 0.430 RESID 16 (D): 2.133 -0.442 0.782 2.438 -1.355 -0.091 RESID 17 (V): 0.928 -0.072 0.305 1.046 -0.499 0.801 RESID 18 (V): -0.283 0.112 -0.266 -0.355 -0.126 -0.278 RESID 19 (T): 2.867 0.445 -1.767 -1.992 0.484 0.082 RESID 20 (F): 0.655 -0.065 0.409 -0.556 -0.012 0.014 RESID 21 (I): -1.455 -0.049 0.088 0.136 1.272 -0.296 RESID 22 (K): -5.236 -0.028 0.484 1.979 0.814 0.008 RESID 23 (G): 8.303 ----- -1.441 -0.066 ----- 1.599 RESID 24 (L): -2.815 0.204 0.814 -1.134 1.638 -0.664 RESID 25 (P): ----- -0.520 -0.310 1.365 -0.548 ----- RESID 26 (E): -5.755 -0.021 -0.044 -0.677 -0.586 0.506 RESID 27 (A): -0.685 -0.042 -2.638 0.935 -0.028 0.108 RESID 28 (P): ----- 0.083 2.142 0.401 -0.738 ----- RESID 29 (M): -0.215 0.199 -0.766 -2.177 -0.031 0.189 RESID 30 (C): -1.032 0.188 1.876 1.001 1.584 -0.070 RESID 31 (A): ----- -0.023 1.793 0.045 0.027 ----- RESID 32 (Y): 3.929 0.158 0.688 -1.799 -0.696 0.368 RESID 33 (S): 10.773 -0.196 -1.288 2.015 0.172 1.954 RESID 34 (K): -1.349 -0.147 -1.629 0.736 -0.114 -0.018 RESID 35 (R): -1.908 0.101 -0.868 0.475 0.046 -0.479 RESID 36 (M): -1.417 -0.120 -0.913 0.398 -0.593 0.102 RESID 37 (I): -0.826 0.055 -0.391 -2.174 -1.302 0.204 RESID 38 (D): -1.216 -0.010 1.596 0.106 -0.713 0.502 RESID 39 (V): 1.998 -0.106 -1.108 0.628 0.089 0.391 RESID 40 (L): -0.973 -0.127 1.013 0.390 -0.598 0.341 RESID 41 (E): -2.919 0.152 1.565 -0.723 -0.547 0.264 RESID 42 (A): 2.917 -0.007 2.377 0.568 -0.810 -0.281 RESID 43 (L): 1.009 -0.253 0.505 1.364 1.095 -0.092 RESID 44 (G): 1.406 ----- 0.793 0.976 ----- 0.257 RESID 45 (L): -0.845 -0.517 -0.171 0.685 -0.126 -0.073 RESID 46 (E): -0.024 0.040 1.132 0.035 -0.080 -0.493 RESID 47 (Y): -0.210 -0.045 -1.010 0.562 0.577 -0.034 RESID 48 (T): -0.361 -0.176 -1.100 0.617 0.203 0.088 RESID 49 (S): 0.498 0.537 0.336 -1.041 1.971 0.047 RESID 50 (F): -0.653 0.083 -0.892 0.384 1.908 -0.225 RESID 51 (D): -3.612 -0.131 0.978 0.312 0.414 -0.317 RESID 52 (V): 1.938 0.096 0.366 -1.067 0.305 1.400 RESID 53 (L): -0.274 -0.038 1.352 -0.143 -0.581 0.907 RESID 54 (A): 0.480 -0.022 -0.036 0.213 0.286 -0.512 RESID 55 (H): -1.168 0.339 0.932 -0.607 1.272 -0.967 RESID 56 (P): ----- -0.042 ----- -0.102 -0.511 ----- RESID 57 (V): ----- 0.252 -0.588 -1.335 -0.330 1.744 RESID 58 (V): 1.834 -0.194 -0.560 -0.410 0.237 -0.260 RESID 59 (R): -1.275 -0.146 -0.167 0.351 0.537 -0.165 RESID 60 (S): -3.629 -0.045 -0.431 -0.228 -0.639 -0.551 RESID 61 (Y): -0.166 -0.260 0.806 0.466 0.601 0.412 RESID 62 (V): -3.511 0.219 -0.713 -1.258 0.597 -0.472 RESID 63 (K): -0.547 0.105 -1.720 -0.845 0.491 -0.372 RESID 64 (E): 1.214 -0.115 0.125 -0.421 -0.081 0.034 RESID 65 (V): 0.279 -0.275 0.054 0.288 -0.827 -0.288 RESID 66 (S): -2.770 -0.383 0.336 -0.056 1.711 0.152 RESID 67 (E): 0.982 -0.149 -0.877 0.565 -0.401 0.381 RESID 68 (W): -1.508 0.391 ----- -1.016 1.160 0.014 RESID 69 (P): ----- 0.098 -0.075 0.153 -0.530 ----- RESID 70 (T): -2.717 0.096 -2.034 -2.184 0.891 -0.466 RESID 71 (I): -1.846 -0.115 0.567 -1.725 0.892 0.072 RESID 72 (P): ----- 0.342 -0.130 0.021 3.923 ----- RESID 73 (Q): -4.848 -0.115 0.274 1.171 1.252 0.232 RESID 74 (L): 3.672 -0.054 -1.999 0.823 0.676 -0.714 RESID 75 (F): 4.050 -0.239 -0.006 0.371 -1.002 0.479 RESID 76 (I): -3.942 0.133 -0.052 0.201 0.173 -0.670 RESID 77 (K): 3.295 0.128 -0.592 -0.683 1.124 1.224 RESID 78 (A): -2.894 -0.265 -0.532 -0.225 0.078 0.767 RESID 79 (E): 2.233 -0.057 0.231 0.453 -0.916 0.405 RESID 80 (F): 0.486 -0.070 0.464 -0.415 -0.475 0.187 RESID 81 (V): 3.724 -0.286 -0.146 0.785 -1.166 0.114 RESID 82 (G): -5.835 ----- 0.018 0.902 ----- -0.568 RESID 83 (G): -2.792 ----- -1.451 -0.082 ----- -0.755 RESID 84 (L): -2.717 -0.275 -0.571 0.530 0.541 0.656 RESID 85 (D): -0.122 -0.096 -0.464 -0.054 -0.948 0.238 RESID 86 (I): 0.399 0.042 0.092 0.423 0.702 0.158 RESID 87 (V): 0.308 -0.253 0.282 1.108 0.043 0.298 RESID 88 (T): 0.650 -0.209 0.069 1.117 -0.434 1.151 RESID 89 (K): 1.201 -0.105 0.179 1.638 0.340 -0.697 RESID 90 (M): -1.623 0.237 0.862 -0.468 1.703 -0.053 RESID 91 (L): 3.714 0.270 0.700 0.052 0.096 0.794 RESID 92 (E): -0.517 0.005 -0.160 -0.030 0.034 0.085 RESID 93 (S): -1.660 0.004 0.652 0.027 0.870 0.052 RESID 94 (G): -0.199 ----- -0.901 -0.916 ----- -0.508 RESID 95 (D): 0.458 0.036 0.627 0.669 0.581 0.479 RESID 96 (L): 2.363 0.016 -1.265 -0.335 -0.602 0.059 RESID 97 (K): 0.067 0.037 -0.797 0.067 0.108 -0.163 RESID 98 (K): -1.586 -0.071 -1.358 0.540 0.379 -0.601 RESID 99 (M): -0.385 0.014 -0.376 0.115 -0.170 -0.273 RESID 100 (L): -0.387 -0.044 -0.224 0.232 -0.560 -0.062 RESID 101 (R): 0.459 0.041 2.119 0.381 0.243 0.283 RESID 102 (D): 1.098 -0.152 0.493 0.523 -0.602 0.927 RESID 103 (K): -1.002 -0.184 0.256 0.974 0.305 -0.061 RESID 104 (G): 1.658 ----- -0.564 0.863 ----- 0.536 RESID 105 (I): 3.862 -0.082 -0.560 -0.184 -0.149 0.173 RESID 106 (T): 2.001 -0.238 -0.425 0.169 0.989 0.130 RESID 107 (C): -2.729 -0.457 0.433 0.251 -0.592 -0.075 RESID 108 (R): 1.392 0.053 -0.553 -0.459 0.715 0.225 RESID 109 (D): 0.150 0.173 -1.651 -0.879 0.170 0.058 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 100 Average Difference: 0.154 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 114 Average Difference: 0.011 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 106 Average Difference: 0.068 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 108 Average Difference: -0.078 +/- 0.870 ppm DATA CS_STAT_INFO CB RMS: 0.854 ppm Count: 102 Average Difference: -0.166 +/- 0.842 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 101 Average Difference: -0.099 +/- 0.531 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.624 -0.212 RESID 2 (A): C 177.283 177.283 175.740 1.543 RESID 2 (A): CA 52.284 52.284 51.924 0.360 RESID 2 (A): CB 19.504 19.504 20.678 -1.174 RESID 3 (M): N 121.052 121.052 123.013 -1.961 RESID 3 (M): HA 4.458 4.458 5.015 -0.557 RESID 3 (M): C 175.185 175.185 175.699 -0.514 RESID 3 (M): CA 56.001 56.001 54.900 1.101 RESID 3 (M): CB 34.282 34.282 33.290 0.992 RESID 3 (M): H 8.313 8.313 8.489 -0.176 RESID 4 (V): N 116.976 116.976 120.799 -3.823 RESID 4 (V): HA 4.642 4.642 4.795 -0.153 RESID 4 (V): C 176.976 176.976 176.585 0.391 RESID 4 (V): CA 59.752 59.752 59.875 -0.123 RESID 4 (V): CB 34.878 34.878 34.461 0.417 RESID 4 (V): H 8.432 8.432 8.653 -0.221 RESID 5 (K): N 123.795 123.795 122.858 0.937 RESID 5 (K): HA 3.586 3.586 4.032 -0.446 RESID 5 (K): C 178.205 178.205 178.289 -0.084 RESID 5 (K): CA 61.062 61.062 60.109 0.953 RESID 5 (K): CB 32.223 32.223 32.289 -0.066 RESID 5 (K): H 8.725 8.725 8.805 -0.080 RESID 6 (K): N 117.559 117.559 117.980 -0.421 RESID 6 (K): HA 4.074 4.074 4.107 -0.033 RESID 6 (K): C 176.976 176.976 178.497 -1.521 RESID 6 (K): CA 59.019 59.019 58.972 0.047 RESID 6 (K): CB 32.658 32.658 32.070 0.588 RESID 6 (K): H 8.395 8.395 8.374 0.021 RESID 7 (D): N 116.710 116.710 119.349 -2.639 RESID 7 (D): HA 4.364 4.364 4.531 -0.167 RESID 7 (D): C 179.180 179.180 178.272 0.908 RESID 7 (D): CA 57.410 57.410 57.267 0.143 RESID 7 (D): CB 40.875 40.875 40.800 0.076 RESID 7 (D): H 7.415 7.415 8.076 -0.661 RESID 8 (I): N 120.990 120.990 120.642 0.348 RESID 8 (I): HA 3.277 3.277 3.607 -0.331 RESID 8 (I): C 177.537 177.537 177.215 0.322 RESID 8 (I): CA 64.560 64.560 65.045 -0.485 RESID 8 (I): CB 37.069 37.069 37.514 -0.445 RESID 8 (I): H 7.302 7.302 7.355 -0.053 RESID 9 (D): N 120.214 120.214 119.693 0.521 RESID 9 (D): HA 4.207 4.207 4.301 -0.094 RESID 9 (D): C 178.564 178.564 178.352 0.212 RESID 9 (D): CA 58.008 58.008 57.391 0.618 RESID 9 (D): CB 41.882 41.882 41.169 0.713 RESID 9 (D): H 7.884 7.884 8.027 -0.142 RESID 10 (D): N 117.314 117.314 117.906 -0.592 RESID 10 (D): HA 4.324 4.324 4.621 -0.297 RESID 10 (D): C 179.340 179.340 178.176 1.164 RESID 10 (D): CA 57.186 57.186 56.598 0.588 RESID 10 (D): CB 39.913 39.913 41.227 -1.314 RESID 10 (D): H 8.856 8.856 7.798 1.058 RESID 11 (T): N 119.032 119.032 117.125 1.907 RESID 11 (T): HA 4.061 4.061 4.041 0.020 RESID 11 (T): C 175.574 175.574 176.307 -0.733 RESID 11 (T): CA 67.210 67.210 66.699 0.511 RESID 11 (T): CB 68.319 68.319 68.725 -0.406 RESID 11 (T): H 7.670 7.670 7.471 0.199 RESID 12 (I): N 122.228 122.228 119.375 2.853 RESID 12 (I): HA 3.639 3.639 3.679 -0.040 RESID 12 (I): C 177.455 177.455 177.686 -0.231 RESID 12 (I): CA 64.909 64.909 64.409 0.500 RESID 12 (I): CB 37.578 37.578 36.841 0.737 RESID 12 (I): H 8.303 8.303 8.514 -0.211 RESID 13 (K): N 114.462 114.462 116.298 -1.836 RESID 13 (K): HA 4.134 4.134 4.248 -0.114 RESID 13 (K): C 177.547 177.547 177.734 -0.187 RESID 13 (K): CA 58.400 58.400 58.199 0.201 RESID 13 (K): CB 33.006 33.006 32.794 0.212 RESID 13 (K): H 7.709 7.709 7.454 0.255 RESID 14 (S): N 112.642 112.642 113.266 -0.624 RESID 14 (S): HA 4.551 4.551 4.409 0.142 RESID 14 (S): C 174.532 174.532 174.846 -0.314 RESID 14 (S): CA 59.744 59.744 59.703 0.041 RESID 14 (S): CB 65.009 65.009 63.540 1.469 RESID 14 (S): H 7.749 7.749 7.938 -0.189 RESID 15 (E): N 121.266 121.266 120.229 1.037 RESID 15 (E): HA 4.564 4.564 4.558 0.006 RESID 15 (E): C 176.789 176.789 175.825 0.964 RESID 15 (E): CA 54.445 54.445 55.015 -0.570 RESID 15 (E): CB 30.326 30.326 32.128 -1.802 RESID 15 (E): H 8.101 8.101 7.728 0.373 RESID 16 (D): N 122.253 122.253 120.571 1.682 RESID 16 (D): HA 4.340 4.340 4.773 -0.433 RESID 16 (D): C 176.469 176.469 175.860 0.609 RESID 16 (D): CA 58.759 58.759 56.390 2.369 RESID 16 (D): CB 40.818 40.818 42.065 -1.247 RESID 16 (D): H 8.685 8.685 8.888 -0.203 RESID 17 (V): N 118.536 118.536 118.855 -0.319 RESID 17 (V): HA 4.915 4.915 4.839 0.076 RESID 17 (V): C 174.452 174.452 174.155 0.297 RESID 17 (V): CA 61.903 61.903 61.547 0.356 RESID 17 (V): CB 34.377 34.377 34.511 -0.134 RESID 17 (V): H 8.547 8.547 7.828 0.719 RESID 18 (V): N 125.917 125.917 127.801 -1.884 RESID 18 (V): HA 5.255 5.255 5.245 0.010 RESID 18 (V): C 174.158 174.158 174.508 -0.350 RESID 18 (V): CA 60.102 60.102 60.252 -0.150 RESID 18 (V): CB 36.055 36.055 35.895 0.160 RESID 18 (V): H 8.755 8.755 9.017 -0.262 RESID 19 (T): N 120.107 120.107 119.188 0.919 RESID 19 (T): HA 5.795 5.795 5.349 0.446 RESID 19 (T): C 171.126 171.126 172.760 -1.634 RESID 19 (T): CA 58.118 58.118 60.015 -1.897 RESID 19 (T): CB 72.547 72.547 71.898 0.649 RESID 19 (T): H 8.938 8.938 8.516 0.422 RESID 20 (F): N 125.287 125.287 125.188 0.099 RESID 20 (F): HA 5.504 5.504 5.463 0.041 RESID 20 (F): C 175.200 175.200 174.973 0.227 RESID 20 (F): CA 56.498 56.498 56.860 -0.362 RESID 20 (F): CB 41.661 41.661 41.705 -0.044 RESID 20 (F): H 8.230 8.230 8.753 -0.523 RESID 21 (I): N 114.660 114.660 116.477 -1.817 RESID 21 (I): HA 4.812 4.812 4.908 -0.096 RESID 21 (I): C 173.918 173.918 174.339 -0.421 RESID 21 (I): CA 59.363 59.363 59.080 0.283 RESID 21 (I): CB 43.820 43.820 42.728 1.092 RESID 21 (I): H 9.042 9.042 9.376 -0.334 RESID 22 (K): N 117.197 117.197 123.615 -6.418 RESID 22 (K): HA 4.603 4.603 4.604 -0.001 RESID 22 (K): C 175.935 175.935 176.268 -0.333 RESID 22 (K): CA 56.698 56.698 56.262 0.436 RESID 22 (K): CB 33.193 33.193 31.459 1.734 RESID 22 (K): H 8.581 8.581 8.550 0.031 RESID 23 (G): N 117.108 117.108 108.379 8.729 RESID 23 (G): C 170.793 170.793 172.562 -1.769 RESID 23 (G): CA 44.637 44.637 44.757 -0.119 RESID 23 (G): H 9.178 9.178 8.112 1.066 RESID 24 (L): N 117.859 117.859 121.022 -3.163 RESID 24 (L): HA 4.860 4.860 4.506 0.354 RESID 24 (L): C 176.709 176.709 175.907 0.802 RESID 24 (L): CA 51.950 51.950 52.436 -0.486 RESID 24 (L): CB 43.008 43.008 41.379 1.629 RESID 24 (L): H 7.162 7.162 7.926 -0.764 RESID 25 (P): HA 3.953 3.953 4.547 -0.594 RESID 25 (P): C 177.190 177.190 177.089 0.101 RESID 25 (P): CA 66.322 66.322 64.579 1.743 RESID 25 (P): CB 31.724 31.724 32.380 -0.656 RESID 26 (E): N 111.260 111.260 117.099 -5.839 RESID 26 (E): HA 4.205 4.205 4.227 -0.022 RESID 26 (E): C 176.429 176.429 176.512 -0.083 RESID 26 (E): CA 56.743 56.743 57.283 -0.540 RESID 26 (E): CB 28.698 28.698 29.546 -0.848 RESID 26 (E): H 8.807 8.807 8.265 0.542 RESID 27 (A): N 122.547 122.547 123.184 -0.637 RESID 27 (A): HA 4.587 4.587 4.605 -0.018 RESID 27 (A): C 172.342 172.342 174.937 -2.595 RESID 27 (A): CA 50.884 50.884 50.126 0.758 RESID 27 (A): CB 18.695 18.695 18.799 -0.104 RESID 27 (A): H 7.856 7.856 7.721 0.135 RESID 28 (P): HA 4.642 4.642 4.536 0.106 RESID 28 (P): C 178.512 178.512 176.239 2.273 RESID 28 (P): CA 63.106 63.106 62.863 0.243 RESID 28 (P): CB 32.065 32.065 32.597 -0.532 RESID 29 (M): N 119.426 119.426 119.841 -0.415 RESID 29 (M): HA 4.758 4.758 4.540 0.218 RESID 29 (M): C 175.374 175.374 176.538 -1.164 RESID 29 (M): CA 54.594 54.594 56.760 -2.166 RESID 29 (M): CB 33.036 33.036 33.231 -0.195 RESID 29 (M): H 8.828 8.828 8.874 -0.046 RESID 30 (C): N 116.089 116.089 117.671 -1.582 RESID 30 (C): HA 4.852 4.852 4.662 0.190 RESID 30 (C): C 176.028 176.028 174.880 1.148 RESID 30 (C): CA 58.725 58.725 58.135 0.590 RESID 30 (C): CB 33.259 33.259 31.215 2.044 RESID 30 (C): H 7.455 7.455 7.626 -0.171 RESID 31 (A): HA 4.080 4.080 3.983 0.097 RESID 31 (A): C 180.222 180.222 178.186 2.036 RESID 31 (A): CA 54.694 54.694 55.014 -0.320 RESID 31 (A): CB 18.681 18.681 17.922 0.759 RESID 32 (Y): N 121.972 121.972 117.514 4.458 RESID 32 (Y): HA 4.333 4.333 4.256 0.077 RESID 32 (Y): C 178.673 178.673 178.229 0.444 RESID 32 (Y): CA 59.929 59.929 60.977 -1.048 RESID 32 (Y): CB 37.037 37.037 37.592 -0.555 RESID 32 (Y): H 8.846 8.846 8.088 0.758 RESID 33 (S): N 125.375 125.375 115.876 9.499 RESID 33 (S): HA 4.013 4.013 4.217 -0.204 RESID 33 (S): C 174.906 174.906 176.219 -1.313 RESID 33 (S): CA 64.417 64.417 62.666 1.750 RESID 33 (S): CB 62.687 62.687 62.503 0.184 RESID 33 (S): H 10.272 10.272 8.196 2.076 RESID 34 (K): N 121.216 121.216 122.336 -1.120 RESID 34 (K): HA 3.853 3.853 4.001 -0.148 RESID 34 (K): C 177.083 177.083 178.653 -1.570 RESID 34 (K): CA 59.663 59.663 58.782 0.881 RESID 34 (K): CB 32.150 32.150 32.282 -0.132 RESID 34 (K): H 8.024 8.024 8.217 -0.193 RESID 35 (R): N 117.269 117.269 119.329 -2.060 RESID 35 (R): HA 4.149 4.149 4.090 0.059 RESID 35 (R): C 178.058 178.058 178.921 -0.863 RESID 35 (R): CA 58.976 58.976 58.430 0.546 RESID 35 (R): CB 29.712 29.712 29.753 -0.041 RESID 35 (R): H 7.559 7.559 8.287 -0.728 RESID 36 (M): N 117.954 117.954 119.880 -1.926 RESID 36 (M): HA 4.068 4.068 4.162 -0.094 RESID 36 (M): C 176.963 176.963 177.791 -0.828 RESID 36 (M): CA 58.195 58.195 57.959 0.236 RESID 36 (M): CB 31.742 31.742 32.295 -0.553 RESID 36 (M): H 8.027 8.027 8.217 -0.190 RESID 37 (I): N 118.650 118.650 119.172 -0.522 RESID 37 (I): HA 3.520 3.520 3.472 0.048 RESID 37 (I): C 177.631 177.631 178.130 -0.499 RESID 37 (I): CA 61.873 61.873 64.226 -2.353 RESID 37 (I): CB 35.172 35.172 36.476 -1.304 RESID 37 (I): H 7.825 7.825 7.688 0.137 RESID 38 (D): N 119.229 119.229 119.763 -0.534 RESID 38 (D): HA 4.330 4.330 4.403 -0.073 RESID 38 (D): C 180.208 180.208 178.882 1.326 RESID 38 (D): CA 57.530 57.530 57.716 -0.186 RESID 38 (D): CB 39.970 39.970 40.820 -0.850 RESID 38 (D): H 8.629 8.629 8.334 0.295 RESID 39 (V): N 121.475 121.475 120.351 1.124 RESID 39 (V): HA 3.575 3.575 3.610 -0.035 RESID 39 (V): C 177.056 177.056 177.666 -0.610 RESID 39 (V): CA 66.810 66.810 65.960 0.850 RESID 39 (V): CB 31.495 31.495 31.890 -0.395 RESID 39 (V): H 7.879 7.879 7.345 0.534 RESID 40 (L): N 118.145 118.145 119.069 -0.924 RESID 40 (L): HA 3.774 3.774 3.877 -0.103 RESID 40 (L): C 179.794 179.794 178.919 0.875 RESID 40 (L): CA 58.164 58.164 57.965 0.199 RESID 40 (L): CB 40.597 40.597 41.111 -0.514 RESID 40 (L): H 7.574 7.574 7.608 -0.034 RESID 41 (E): N 116.305 116.305 119.143 -2.838 RESID 41 (E): HA 4.297 4.297 4.128 0.169 RESID 41 (E): C 181.117 181.117 179.052 2.065 RESID 41 (E): CA 58.552 58.552 59.253 -0.701 RESID 41 (E): CB 29.121 29.121 29.793 -0.672 RESID 41 (E): H 8.871 8.871 8.632 0.239 RESID 42 (A): N 124.797 124.797 120.669 4.128 RESID 42 (A): HA 4.165 4.165 4.193 -0.028 RESID 42 (A): C 180.275 180.275 178.860 1.415 RESID 42 (A): CA 54.980 54.980 53.825 1.155 RESID 42 (A): CB 17.659 17.659 18.886 -1.227 RESID 42 (A): H 8.285 8.285 7.936 0.349 RESID 43 (L): N 115.767 115.767 115.241 0.526 RESID 43 (L): HA 4.249 4.249 4.420 -0.171 RESID 43 (L): C 177.177 177.177 176.853 0.324 RESID 43 (L): CA 55.406 55.406 54.505 0.901 RESID 43 (L): CB 43.483 43.483 42.545 0.938 RESID 43 (L): H 7.528 7.528 7.612 -0.084 RESID 44 (G): N 108.593 108.593 106.683 1.910 RESID 44 (G): C 175.011 175.011 174.837 0.174 RESID 44 (G): CA 46.341 46.341 45.323 1.018 RESID 44 (G): H 7.927 7.927 7.546 0.381 RESID 45 (L): N 117.269 117.269 118.781 -1.512 RESID 45 (L): HA 4.452 4.452 4.689 -0.237 RESID 45 (L): C 176.976 176.976 176.963 0.013 RESID 45 (L): CA 54.400 54.400 53.999 0.401 RESID 45 (L): CB 42.716 42.716 42.870 -0.154 RESID 45 (L): H 7.482 7.482 7.954 -0.472 RESID 46 (E): N 121.177 121.177 121.688 -0.511 RESID 46 (E): HA 4.463 4.463 4.464 -0.001 RESID 46 (E): C 176.135 176.135 175.121 1.014 RESID 46 (E): CA 55.524 55.524 55.553 -0.029 RESID 46 (E): CB 30.233 30.233 30.524 -0.291 RESID 46 (E): H 8.250 8.250 8.770 -0.520 RESID 47 (Y): N 119.617 119.617 120.335 -0.718 RESID 47 (Y): HA 5.298 5.298 5.267 0.031 RESID 47 (Y): C 173.798 173.798 174.835 -1.037 RESID 47 (Y): CA 55.824 55.824 55.321 0.503 RESID 47 (Y): CB 41.071 41.071 40.206 0.865 RESID 47 (Y): H 7.874 7.874 7.948 -0.074 RESID 48 (T): N 117.577 117.577 118.216 -0.639 RESID 48 (T): HA 4.266 4.266 4.440 -0.174 RESID 48 (T): C 171.941 171.941 173.316 -1.375 RESID 48 (T): CA 62.299 62.299 61.406 0.893 RESID 48 (T): CB 70.899 70.899 70.128 0.771 RESID 48 (T): H 8.549 8.549 8.551 -0.002 RESID 49 (S): N 121.488 121.488 121.416 0.072 RESID 49 (S): HA 5.516 5.516 5.023 0.493 RESID 49 (S): C 173.691 173.691 173.564 0.127 RESID 49 (S): CA 55.758 55.758 57.489 -1.732 RESID 49 (S): CB 66.386 66.386 64.407 1.979 RESID 49 (S): H 8.536 8.536 8.530 0.006 RESID 50 (F): N 124.791 124.791 120.466 4.325 RESID 50 (F): HA 4.715 4.715 4.613 0.102 RESID 50 (F): C 173.608 173.608 173.832 -0.224 RESID 50 (F): CA 57.339 57.339 57.432 -0.093 RESID 50 (F): CB 43.529 43.529 43.051 0.478 RESID 50 (F): H 8.627 8.627 8.382 0.245 RESID 51 (D): N 120.606 120.606 124.404 -3.798 RESID 51 (D): HA 5.370 5.370 5.332 0.038 RESID 51 (D): C 178.779 178.779 178.140 0.639 RESID 51 (D): CA 52.234 52.234 52.531 -0.297 RESID 51 (D): CB 42.175 42.175 41.588 0.587 RESID 51 (D): H 8.415 8.415 8.811 -0.396 RESID 52 (V): N 119.623 119.623 122.939 -3.316 RESID 52 (V): HA 4.106 4.106 4.112 -0.006 RESID 52 (V): C 176.682 176.682 175.909 0.773 RESID 52 (V): CA 63.327 63.327 64.452 -1.125 RESID 52 (V): CB 31.774 31.774 31.709 0.065 RESID 52 (V): H 9.307 9.307 8.769 0.538 RESID 53 (L): N 118.392 118.392 118.962 -0.570 RESID 53 (L): HA 4.258 4.258 4.414 -0.156 RESID 53 (L): C 179.153 179.153 177.490 1.663 RESID 53 (L): CA 55.763 55.763 55.542 0.221 RESID 53 (L): CB 41.035 41.035 41.453 -0.418 RESID 53 (L): H 9.008 9.008 8.519 0.489 RESID 54 (A): N 119.577 119.577 121.611 -2.034 RESID 54 (A): HA 4.240 4.240 4.370 -0.130 RESID 54 (A): C 177.657 177.657 176.697 0.960 RESID 54 (A): CA 53.388 53.388 52.629 0.759 RESID 54 (A): CB 20.119 20.119 20.641 -0.522 RESID 54 (A): H 7.304 7.304 7.439 -0.135 RESID 55 (H): N 114.383 114.383 117.055 -2.672 RESID 55 (H): HA 5.124 5.124 4.835 0.289 RESID 55 (H): C 174.238 174.238 172.952 1.286 RESID 55 (H): CA 54.094 54.094 54.027 0.067 RESID 55 (H): CB 33.789 33.789 31.993 1.796 RESID 55 (H): H 6.894 6.894 7.747 -0.853 RESID 56 (P): HA 4.326 4.326 4.197 0.129 RESID 56 (P): CA 65.262 65.262 65.200 0.062 RESID 56 (P): CB 32.041 32.041 32.128 -0.087 RESID 57 (V): HA 3.987 3.987 3.697 0.290 RESID 57 (V): C 177.804 177.804 177.835 -0.031 RESID 57 (V): CA 65.327 65.327 65.579 -0.252 RESID 57 (V): CB 31.221 31.221 31.800 -0.579 RESID 57 (V): H 9.778 9.778 7.493 2.285 RESID 58 (V): N 120.641 120.641 119.023 1.618 RESID 58 (V): HA 3.532 3.532 3.658 -0.126 RESID 58 (V): C 177.270 177.270 177.336 -0.066 RESID 58 (V): CA 65.910 65.910 66.352 -0.442 RESID 58 (V): CB 31.422 31.422 31.822 -0.400 RESID 58 (V): H 7.540 7.540 7.850 -0.310 RESID 59 (R): N 118.263 118.263 118.933 -0.670 RESID 59 (R): HA 3.914 3.914 4.047 -0.133 RESID 59 (R): C 178.579 178.579 178.543 0.036 RESID 59 (R): CA 59.979 59.979 59.416 0.563 RESID 59 (R): CB 29.952 29.952 29.640 0.312 RESID 59 (R): H 7.536 7.536 7.689 -0.153 RESID 60 (S): N 113.091 113.091 116.474 -3.383 RESID 60 (S): HA 4.161 4.161 4.125 0.036 RESID 60 (S): C 175.761 175.761 175.916 -0.155 RESID 60 (S): CA 61.435 61.435 61.027 0.408 RESID 60 (S): CB 62.721 62.721 63.018 -0.297 RESID 60 (S): H 8.204 8.204 8.418 -0.214 RESID 61 (Y): N 123.436 123.436 123.198 0.238 RESID 61 (Y): HA 3.882 3.882 4.033 -0.151 RESID 61 (Y): C 177.731 177.731 176.868 0.863 RESID 61 (Y): CA 62.028 62.028 61.899 0.129 RESID 61 (Y): CB 39.155 39.155 38.204 0.951 RESID 61 (Y): H 8.024 8.024 7.402 0.622 RESID 62 (V): N 115.253 115.253 114.865 0.388 RESID 62 (V): HA 3.529 3.529 3.428 0.101 RESID 62 (V): C 176.990 176.990 177.749 -0.759 RESID 62 (V): CA 65.224 65.224 65.009 0.215 RESID 62 (V): CB 31.436 31.436 31.270 0.166 RESID 62 (V): H 7.754 7.754 7.294 0.460 RESID 63 (K): N 117.543 117.543 120.149 -2.606 RESID 63 (K): HA 4.029 4.029 3.990 0.039 RESID 63 (K): C 177.549 177.549 178.877 -1.328 RESID 63 (K): CA 58.327 58.327 58.990 -0.663 RESID 63 (K): CB 32.761 32.761 32.215 0.546 RESID 63 (K): H 7.367 7.367 7.400 -0.033 RESID 64 (E): N 116.093 116.093 115.958 0.135 RESID 64 (E): HA 4.114 4.114 4.278 -0.164 RESID 64 (E): C 177.547 177.547 177.397 0.150 RESID 64 (E): CA 57.505 57.505 57.674 -0.169 RESID 64 (E): CB 30.377 30.377 31.485 -1.108 RESID 64 (E): H 7.701 7.701 7.990 -0.289 RESID 65 (V): N 116.739 116.739 118.650 -1.911 RESID 65 (V): HA 3.835 3.835 4.008 -0.173 RESID 65 (V): C 176.335 176.335 177.298 -0.963 RESID 65 (V): CA 63.496 63.496 63.654 -0.158 RESID 65 (V): CB 32.243 32.243 32.258 -0.015 RESID 65 (V): H 7.608 7.608 7.992 -0.384 RESID 66 (S): N 114.353 114.353 114.545 -0.192 RESID 66 (S): HA 4.230 4.230 4.286 -0.056 RESID 66 (S): C 174.345 174.345 175.064 -0.719 RESID 66 (S): CA 58.038 58.038 58.851 -0.813 RESID 66 (S): CB 63.898 63.898 64.156 -0.258 RESID 66 (S): H 7.526 7.526 7.547 -0.021 RESID 67 (E): N 121.681 121.681 116.939 4.742 RESID 67 (E): HA 3.865 3.865 4.124 -0.259 RESID 67 (E): C 175.748 175.748 175.582 0.166 RESID 67 (E): CA 57.845 57.845 57.157 0.688 RESID 67 (E): CB 29.380 29.380 27.805 1.575 RESID 67 (E): H 7.966 7.966 7.926 0.040 RESID 68 (W): N 119.264 119.264 121.532 -2.268 RESID 68 (W): HA 4.935 4.935 4.729 0.206 RESID 68 (W): CA 53.856 53.856 55.159 -1.303 RESID 68 (W): CB 30.717 30.717 29.998 0.719 RESID 68 (W): H 7.633 7.633 7.187 0.446 RESID 69 (P): HA 4.442 4.442 4.269 0.173 RESID 69 (P): C 176.375 176.375 175.947 0.428 RESID 69 (P): CA 63.567 63.567 63.956 -0.389 RESID 69 (P): CB 31.513 31.513 31.691 -0.178 RESID 70 (T): N 114.312 114.312 115.905 -1.593 RESID 70 (T): HA 4.344 4.344 4.352 -0.008 RESID 70 (T): C 172.275 172.275 173.846 -1.571 RESID 70 (T): CA 61.465 61.465 62.366 -0.901 RESID 70 (T): CB 70.433 70.433 69.977 0.456 RESID 70 (T): H 7.162 7.162 7.443 -0.281 RESID 71 (I): N 123.770 123.770 124.157 -0.387 RESID 71 (I): HA 4.502 4.502 4.551 -0.049 RESID 71 (I): C 175.106 175.106 174.987 0.119 RESID 71 (I): CA 55.755 55.755 57.356 -1.601 RESID 71 (I): CB 40.077 40.077 39.420 0.657 RESID 71 (I): H 8.398 8.398 8.321 0.077 RESID 72 (P): HA 5.558 5.558 4.817 0.741 RESID 72 (P): C 175.507 175.507 175.666 -0.159 RESID 72 (P): CA 62.438 62.438 62.721 -0.283 RESID 72 (P): CB 37.656 37.656 33.183 4.473 RESID 73 (Q): N 112.013 112.013 116.455 -4.442 RESID 73 (Q): HA 5.092 5.092 5.404 -0.312 RESID 73 (Q): C 174.559 174.559 175.110 -0.551 RESID 73 (Q): CA 55.529 55.529 55.007 0.522 RESID 73 (Q): CB 34.440 34.440 33.464 0.976 RESID 73 (Q): H 8.521 8.521 8.493 0.028 RESID 74 (L): N 124.684 124.684 123.242 1.442 RESID 74 (L): HA 5.332 5.332 5.301 0.031 RESID 74 (L): C 172.761 172.761 174.591 -1.830 RESID 74 (L): CA 54.555 54.555 53.839 0.716 RESID 74 (L): CB 47.043 47.043 46.033 1.010 RESID 74 (L): H 8.266 8.266 8.746 -0.480 RESID 75 (F): N 126.827 126.827 123.706 3.121 RESID 75 (F): HA 5.243 5.243 5.539 -0.296 RESID 75 (F): C 174.813 174.813 174.835 -0.022 RESID 75 (F): CA 57.068 57.068 56.402 0.666 RESID 75 (F): CB 42.649 42.649 43.456 -0.807 RESID 75 (F): H 9.692 9.692 9.436 0.256 RESID 76 (I): N 118.421 118.421 121.803 -3.382 RESID 76 (I): HA 5.103 5.103 4.992 0.111 RESID 76 (I): C 176.242 176.242 176.389 -0.147 RESID 76 (I): CA 59.193 59.193 59.044 0.149 RESID 76 (I): CB 40.525 40.525 40.284 0.241 RESID 76 (I): H 8.612 8.612 9.216 -0.604 RESID 77 (K): N 129.856 129.856 126.722 3.134 RESID 77 (K): HA 4.192 4.192 3.898 0.294 RESID 77 (K): C 175.887 175.887 176.297 -0.410 RESID 77 (K): CA 56.601 56.601 57.556 -0.955 RESID 77 (K): CB 30.599 30.599 29.550 1.049 RESID 77 (K): H 10.357 10.357 9.185 1.172 RESID 78 (A): N 114.323 114.323 117.204 -2.881 RESID 78 (A): HA 3.838 3.838 4.094 -0.256 RESID 78 (A): C 175.949 175.949 176.479 -0.530 RESID 78 (A): CA 53.518 53.518 53.605 -0.087 RESID 78 (A): CB 18.235 18.235 18.294 -0.059 RESID 78 (A): H 9.554 9.554 8.739 0.815 RESID 79 (E): N 120.498 120.498 118.717 1.781 RESID 79 (E): HA 4.764 4.764 4.801 -0.037 RESID 79 (E): C 175.200 175.200 175.189 0.011 RESID 79 (E): CA 54.771 54.771 54.223 0.548 RESID 79 (E): CB 32.002 32.002 32.529 -0.527 RESID 79 (E): H 8.219 8.219 7.742 0.477 RESID 80 (F): N 125.962 125.962 125.238 0.724 RESID 80 (F): HA 3.392 3.392 3.667 -0.275 RESID 80 (F): C 175.280 175.280 174.784 0.496 RESID 80 (F): CA 58.259 58.259 58.287 -0.028 RESID 80 (F): CB 38.548 38.548 39.121 -0.573 RESID 80 (F): H 8.935 8.935 8.795 0.140 RESID 81 (V): N 128.637 128.637 123.272 5.365 RESID 81 (V): HA 3.769 3.769 3.880 -0.111 RESID 81 (V): C 174.733 174.733 174.579 0.154 RESID 81 (V): CA 63.039 63.039 61.553 1.486 RESID 81 (V): CB 32.638 32.638 33.572 -0.934 RESID 81 (V): H 8.288 8.288 7.924 0.364 RESID 82 (G): N 100.310 100.310 105.105 -4.795 RESID 82 (G): C 172.515 172.515 171.969 0.546 RESID 82 (G): CA 45.220 45.220 44.008 1.212 RESID 82 (G): H 5.816 5.816 5.989 -0.173 RESID 83 (G): N 104.342 104.342 105.632 -1.290 RESID 83 (G): C 173.758 173.758 174.713 -0.955 RESID 83 (G): CA 43.823 43.823 43.419 0.404 RESID 83 (G): H 7.401 7.401 8.248 -0.847 RESID 84 (L): N 118.350 118.350 121.642 -3.292 RESID 84 (L): HA 3.781 3.781 4.142 -0.361 RESID 84 (L): C 178.245 178.245 178.514 -0.269 RESID 84 (L): CA 58.254 58.254 57.865 0.389 RESID 84 (L): CB 42.602 42.602 41.596 1.006 RESID 84 (L): H 8.807 8.807 8.789 0.018 RESID 85 (D): N 118.373 118.373 118.656 -0.283 RESID 85 (D): HA 4.266 4.266 4.383 -0.117 RESID 85 (D): C 178.296 178.296 178.439 -0.143 RESID 85 (D): CA 57.612 57.612 57.235 0.377 RESID 85 (D): CB 39.499 39.499 40.635 -1.136 RESID 85 (D): H 8.697 8.697 8.462 0.235 RESID 86 (I): N 120.495 120.495 119.363 1.132 RESID 86 (I): HA 3.846 3.846 3.860 -0.014 RESID 86 (I): C 177.657 177.657 178.130 -0.473 RESID 86 (I): CA 62.858 62.858 63.640 -0.782 RESID 86 (I): CB 37.513 37.513 37.212 0.301 RESID 86 (I): H 7.605 7.605 7.348 0.257 RESID 87 (V): N 120.596 120.596 116.445 4.151 RESID 87 (V): HA 3.307 3.307 3.663 -0.356 RESID 87 (V): C 177.629 177.629 177.726 -0.097 RESID 87 (V): CA 67.711 67.711 66.450 1.261 RESID 87 (V): CB 31.665 31.665 31.263 0.402 RESID 87 (V): H 7.934 7.934 8.073 -0.139 RESID 88 (T): N 112.971 112.971 113.392 -0.421 RESID 88 (T): HA 3.822 3.822 4.064 -0.242 RESID 88 (T): C 176.896 176.896 176.531 0.365 RESID 88 (T): CA 66.898 66.898 65.919 0.979 RESID 88 (T): CB 68.370 68.370 68.436 -0.066 RESID 88 (T): H 8.719 8.719 7.871 0.848 RESID 89 (K): N 123.633 123.633 123.012 0.621 RESID 89 (K): HA 4.149 4.149 4.003 0.146 RESID 89 (K): C 179.648 179.648 178.668 0.980 RESID 89 (K): CA 59.626 59.626 59.893 -0.267 RESID 89 (K): CB 32.088 32.088 32.056 0.032 RESID 89 (K): H 7.568 7.568 7.937 -0.369 RESID 90 (M): N 118.147 118.147 118.600 -0.453 RESID 90 (M): HA 4.333 4.333 4.108 0.225 RESID 90 (M): C 179.634 179.634 178.857 0.777 RESID 90 (M): CA 58.590 58.590 59.104 -0.514 RESID 90 (M): CB 34.033 34.033 32.419 1.614 RESID 90 (M): H 8.520 8.520 8.448 0.072 RESID 91 (L): N 124.789 124.789 121.130 3.659 RESID 91 (L): HA 4.200 4.200 4.028 0.172 RESID 91 (L): C 179.696 179.696 179.344 0.352 RESID 91 (L): CA 58.081 58.081 57.781 0.300 RESID 91 (L): CB 41.861 41.861 41.765 0.096 RESID 91 (L): H 8.792 8.792 7.904 0.888 RESID 92 (E): N 118.965 118.965 119.933 -0.968 RESID 92 (E): HA 4.017 4.017 4.032 -0.015 RESID 92 (E): C 178.352 178.352 178.565 -0.213 RESID 92 (E): CA 59.078 59.078 59.156 -0.078 RESID 92 (E): CB 29.691 29.691 29.724 -0.033 RESID 92 (E): H 7.999 7.999 8.277 -0.278 RESID 93 (S): N 111.381 111.381 111.356 0.025 RESID 93 (S): HA 4.406 4.406 4.426 -0.020 RESID 93 (S): C 175.948 175.948 174.892 1.056 RESID 93 (S): CA 59.192 59.192 58.995 0.197 RESID 93 (S): CB 64.227 64.227 63.604 0.623 RESID 93 (S): H 8.270 8.270 8.212 0.058 RESID 94 (G): N 109.172 109.172 109.284 -0.112 RESID 94 (G): C 174.906 174.906 175.578 -0.672 RESID 94 (G): CA 45.383 45.383 46.456 -1.073 RESID 94 (G): H 7.406 7.406 7.645 -0.239 RESID 95 (D): N 122.640 122.640 121.395 1.245 RESID 95 (D): HA 4.479 4.479 4.344 0.135 RESID 95 (D): C 178.486 178.486 177.216 1.270 RESID 95 (D): CA 57.251 57.251 56.496 0.755 RESID 95 (D): CB 41.370 41.370 40.506 0.864 RESID 95 (D): H 8.337 8.337 8.355 -0.018 RESID 96 (L): N 122.329 122.329 120.237 2.092 RESID 96 (L): HA 4.081 4.081 4.044 0.037 RESID 96 (L): C 177.070 177.070 178.537 -1.467 RESID 96 (L): CA 57.960 57.960 57.926 0.034 RESID 96 (L): CB 40.902 40.902 41.911 -1.010 RESID 96 (L): H 7.992 7.992 7.987 0.005 RESID 97 (K): N 118.159 118.159 118.627 -0.468 RESID 97 (K): HA 3.921 3.921 3.953 -0.032 RESID 97 (K): C 178.245 178.245 178.758 -0.513 RESID 97 (K): CA 60.100 60.100 59.749 0.351 RESID 97 (K): CB 31.928 31.928 32.037 -0.109 RESID 97 (K): H 8.254 8.254 7.884 0.370 RESID 98 (K): N 117.677 117.677 120.607 -2.930 RESID 98 (K): HA 3.937 3.937 3.963 -0.026 RESID 98 (K): C 177.471 177.471 178.744 -1.273 RESID 98 (K): CA 59.930 59.930 59.519 0.411 RESID 98 (K): CB 32.740 32.740 32.322 0.418 RESID 98 (K): H 7.388 7.388 7.788 -0.400 RESID 99 (M): N 119.426 119.426 119.097 0.329 RESID 99 (M): HA 4.138 4.138 4.126 0.012 RESID 99 (M): C 178.018 178.018 178.594 -0.576 RESID 99 (M): CA 59.151 59.151 58.871 0.280 RESID 99 (M): CB 32.550 32.550 32.651 -0.101 RESID 99 (M): H 7.934 7.934 7.857 0.077 RESID 100 (L): N 118.006 118.006 118.971 -0.965 RESID 100 (L): HA 3.791 3.791 3.846 -0.055 RESID 100 (L): C 178.592 178.592 178.817 -0.225 RESID 100 (L): CA 58.602 58.602 58.152 0.450 RESID 100 (L): CB 40.700 40.700 41.365 -0.666 RESID 100 (L): H 8.131 8.131 8.232 -0.101 RESID 101 (R): N 118.551 118.551 118.895 -0.344 RESID 101 (R): HA 4.126 4.126 3.954 0.172 RESID 101 (R): C 181.117 181.117 178.466 2.651 RESID 101 (R): CA 59.277 59.277 59.095 0.182 RESID 101 (R): CB 29.792 29.792 29.648 0.144 RESID 101 (R): H 8.045 8.045 8.192 -0.147 RESID 102 (D): N 122.544 122.544 119.966 2.578 RESID 102 (D): HA 4.405 4.405 4.522 -0.117 RESID 102 (D): C 178.405 178.405 177.758 0.647 RESID 102 (D): CA 57.302 57.302 56.178 1.124 RESID 102 (D): CB 40.313 40.313 40.714 -0.401 RESID 102 (D): H 8.828 8.828 8.225 0.603 RESID 103 (K): N 116.177 116.177 116.810 -0.633 RESID 103 (K): HA 4.396 4.396 4.414 -0.018 RESID 103 (K): C 176.282 176.282 176.440 -0.158 RESID 103 (K): CA 55.324 55.324 55.071 0.253 RESID 103 (K): CB 32.715 32.715 33.319 -0.604 RESID 103 (K): H 7.847 7.847 8.056 -0.209 RESID 104 (G): N 108.597 108.597 106.664 1.933 RESID 104 (G): C 174.450 174.450 174.518 -0.068 RESID 104 (G): CA 46.323 46.323 45.190 1.133 RESID 104 (G): H 7.930 7.930 7.568 0.362 RESID 105 (I): N 123.232 123.232 120.743 2.489 RESID 105 (I): HA 4.109 4.109 4.294 -0.185 RESID 105 (I): C 175.374 175.374 176.269 -0.895 RESID 105 (I): CA 60.643 60.643 60.530 0.113 RESID 105 (I): CB 38.688 38.688 39.147 -0.459 RESID 105 (I): H 8.323 8.323 8.080 0.243 RESID 106 (T): N 123.522 123.522 123.444 0.078 RESID 106 (T): HA 4.155 4.155 4.235 -0.080 RESID 106 (T): C 173.223 173.223 173.597 -0.374 RESID 106 (T): CA 63.189 63.189 63.570 -0.381 RESID 106 (T): CB 69.242 69.242 68.144 1.098 RESID 106 (T): H 8.521 8.521 8.676 -0.155 RESID 107 (C): N 120.688 120.688 123.236 -2.548 RESID 107 (C): HA 4.867 4.867 5.484 -0.617 RESID 107 (C): C 173.798 173.798 173.950 -0.152 RESID 107 (C): CA 56.552 56.552 56.196 0.356 RESID 107 (C): CB 30.462 30.462 31.123 -0.661 RESID 107 (C): H 8.247 8.247 8.166 0.081 RESID 108 (R): N 122.349 122.349 120.377 1.972 RESID 108 (R): HA 4.291 4.291 4.226 0.065 RESID 108 (R): C 175.547 175.547 176.230 -0.683 RESID 108 (R): CA 56.300 56.300 56.401 -0.101 RESID 108 (R): CB 31.276 31.276 30.287 0.989 RESID 108 (R): H 8.512 8.512 8.294 0.218 RESID 109 (D): N 121.453 121.453 121.355 0.098 RESID 109 (D): HA 4.625 4.625 4.466 0.159 RESID 109 (D): C 174.973 174.973 176.510 -1.537 RESID 109 (D): CA 54.239 54.239 54.994 -0.755 RESID 109 (D): CB 40.956 40.956 41.237 -0.281 RESID 109 (D): H 8.399 8.399 8.403 -0.004 N HA C CA CB H RESID 3 (M): -1.961 -0.557 -0.514 1.101 0.992 -0.176 RESID 4 (V): -3.823 -0.153 0.391 -0.123 0.417 -0.221 RESID 5 (K): 0.937 -0.446 -0.084 0.953 -0.066 -0.080 RESID 6 (K): -0.421 -0.033 -1.521 0.047 0.588 0.021 RESID 7 (D): -2.639 -0.167 0.908 0.143 0.076 -0.661 RESID 8 (I): 0.348 -0.331 0.322 -0.485 -0.445 -0.053 RESID 9 (D): 0.521 -0.094 0.212 0.618 0.713 -0.142 RESID 10 (D): -0.592 -0.297 1.164 0.588 -1.314 1.058 RESID 11 (T): 1.907 0.020 -0.733 0.511 -0.406 0.199 RESID 12 (I): 2.853 -0.040 -0.231 0.500 0.737 -0.211 RESID 13 (K): -1.836 -0.114 -0.187 0.201 0.212 0.255 RESID 14 (S): -0.624 0.142 -0.314 0.041 1.469 -0.189 RESID 15 (E): 1.037 0.006 0.964 -0.570 -1.802 0.373 RESID 16 (D): 1.682 -0.433 0.609 2.369 -1.247 -0.203 RESID 17 (V): -0.319 0.076 0.297 0.356 -0.134 0.719 RESID 18 (V): -1.884 0.010 -0.350 -0.150 0.160 -0.262 RESID 19 (T): 0.919 0.446 -1.634 -1.897 0.649 0.422 RESID 20 (F): 0.099 0.041 0.227 -0.362 -0.044 -0.523 RESID 21 (I): -1.817 -0.096 -0.421 0.283 1.092 -0.334 RESID 22 (K): -6.418 -0.001 -0.333 0.436 1.734 0.031 RESID 23 (G): 8.729 ----- -1.769 -0.119 ----- 1.066 RESID 24 (L): -3.163 0.354 0.802 -0.486 1.629 -0.764 RESID 25 (P): ----- -0.594 0.101 1.743 -0.656 ----- RESID 26 (E): -5.839 -0.022 -0.083 -0.540 -0.848 0.542 RESID 27 (A): -0.637 -0.018 -2.595 0.758 -0.104 0.135 RESID 28 (P): ----- 0.106 2.273 0.243 -0.532 ----- RESID 29 (M): -0.415 0.218 -1.164 -2.166 -0.195 -0.046 RESID 30 (C): -1.582 0.190 1.148 0.590 2.044 -0.171 RESID 31 (A): ----- 0.097 2.036 -0.320 0.759 ----- RESID 32 (Y): 4.458 0.077 0.444 -1.048 -0.555 0.758 RESID 33 (S): 9.499 -0.204 -1.313 1.750 0.184 2.076 RESID 34 (K): -1.120 -0.148 -1.570 0.881 -0.132 -0.193 RESID 35 (R): -2.060 0.059 -0.863 0.546 -0.041 -0.728 RESID 36 (M): -1.926 -0.094 -0.828 0.236 -0.553 -0.190 RESID 37 (I): -0.522 0.048 -0.499 -2.353 -1.304 0.137 RESID 38 (D): -0.534 -0.073 1.326 -0.186 -0.850 0.295 RESID 39 (V): 1.124 -0.035 -0.610 0.850 -0.395 0.534 RESID 40 (L): -0.924 -0.103 0.875 0.199 -0.514 -0.034 RESID 41 (E): -2.838 0.169 2.065 -0.701 -0.672 0.239 RESID 42 (A): 4.128 -0.028 1.415 1.155 -1.227 0.349 RESID 43 (L): 0.526 -0.171 0.324 0.901 0.938 -0.084 RESID 44 (G): 1.910 ----- 0.174 1.018 ----- 0.381 RESID 45 (L): -1.512 -0.237 0.013 0.401 -0.154 -0.472 RESID 46 (E): -0.511 -0.001 1.014 -0.029 -0.291 -0.520 RESID 47 (Y): -0.718 0.031 -1.037 0.503 0.865 -0.074 RESID 48 (T): -0.639 -0.174 -1.375 0.893 0.771 -0.002 RESID 49 (S): 0.072 0.493 0.127 -1.732 1.979 0.006 RESID 50 (F): 4.325 0.102 -0.224 -0.093 0.478 0.245 RESID 51 (D): -3.798 0.038 0.639 -0.297 0.587 -0.396 RESID 52 (V): -3.316 -0.006 0.773 -1.125 0.065 0.538 RESID 53 (L): -0.570 -0.156 1.663 0.221 -0.418 0.489 RESID 54 (A): -2.034 -0.130 0.960 0.759 -0.522 -0.135 RESID 55 (H): -2.672 0.289 1.286 0.067 1.796 -0.853 RESID 56 (P): ----- 0.129 ----- 0.062 -0.087 ----- RESID 57 (V): ----- 0.290 -0.031 -0.252 -0.579 2.285 RESID 58 (V): 1.618 -0.126 -0.066 -0.442 -0.400 -0.310 RESID 59 (R): -0.670 -0.133 0.036 0.563 0.312 -0.153 RESID 60 (S): -3.383 0.036 -0.155 0.408 -0.297 -0.214 RESID 61 (Y): 0.238 -0.151 0.863 0.129 0.951 0.622 RESID 62 (V): 0.388 0.101 -0.759 0.215 0.166 0.460 RESID 63 (K): -2.606 0.039 -1.328 -0.663 0.546 -0.033 RESID 64 (E): 0.135 -0.164 0.150 -0.169 -1.108 -0.289 RESID 65 (V): -1.911 -0.173 -0.963 -0.158 -0.015 -0.384 RESID 66 (S): -0.192 -0.056 -0.719 -0.813 -0.258 -0.021 RESID 67 (E): 4.742 -0.259 0.166 0.688 1.575 0.040 RESID 68 (W): -2.268 0.206 ----- -1.303 0.719 0.446 RESID 69 (P): ----- 0.173 0.428 -0.389 -0.178 ----- RESID 70 (T): -1.593 -0.008 -1.571 -0.901 0.456 -0.281 RESID 71 (I): -0.387 -0.049 0.119 -1.601 0.657 0.077 RESID 72 (P): ----- 0.741 -0.159 -0.283 4.473 ----- RESID 73 (Q): -4.442 -0.312 -0.551 0.522 0.976 0.028 RESID 74 (L): 1.442 0.031 -1.830 0.716 1.010 -0.480 RESID 75 (F): 3.121 -0.296 -0.022 0.666 -0.807 0.256 RESID 76 (I): -3.382 0.111 -0.147 0.149 0.241 -0.604 RESID 77 (K): 3.134 0.294 -0.410 -0.955 1.049 1.172 RESID 78 (A): -2.881 -0.256 -0.530 -0.087 -0.059 0.815 RESID 79 (E): 1.781 -0.037 0.011 0.548 -0.527 0.477 RESID 80 (F): 0.724 -0.275 0.496 -0.028 -0.573 0.140 RESID 81 (V): 5.365 -0.111 0.154 1.486 -0.934 0.364 RESID 82 (G): -4.795 ----- 0.546 1.212 ----- -0.173 RESID 83 (G): -1.290 ----- -0.955 0.404 ----- -0.847 RESID 84 (L): -3.292 -0.361 -0.269 0.389 1.006 0.018 RESID 85 (D): -0.283 -0.117 -0.143 0.377 -1.136 0.235 RESID 86 (I): 1.132 -0.014 -0.473 -0.782 0.301 0.257 RESID 87 (V): 4.151 -0.356 -0.097 1.261 0.402 -0.139 RESID 88 (T): -0.421 -0.242 0.365 0.979 -0.066 0.848 RESID 89 (K): 0.621 0.146 0.980 -0.267 0.032 -0.369 RESID 90 (M): -0.453 0.225 0.777 -0.514 1.614 0.072 RESID 91 (L): 3.659 0.172 0.352 0.300 0.096 0.888 RESID 92 (E): -0.968 -0.015 -0.213 -0.078 -0.033 -0.278 RESID 93 (S): 0.025 -0.020 1.056 0.197 0.623 0.058 RESID 94 (G): -0.112 ----- -0.672 -1.073 ----- -0.239 RESID 95 (D): 1.245 0.135 1.270 0.755 0.864 -0.018 RESID 96 (L): 2.092 0.037 -1.467 0.034 -1.010 0.005 RESID 97 (K): -0.468 -0.032 -0.513 0.351 -0.109 0.370 RESID 98 (K): -2.930 -0.026 -1.273 0.411 0.418 -0.400 RESID 99 (M): 0.329 0.012 -0.576 0.280 -0.101 0.077 RESID 100 (L): -0.965 -0.055 -0.225 0.450 -0.666 -0.101 RESID 101 (R): -0.344 0.172 2.651 0.182 0.144 -0.147 RESID 102 (D): 2.578 -0.117 0.647 1.124 -0.401 0.603 RESID 103 (K): -0.633 -0.018 -0.158 0.253 -0.604 -0.209 RESID 104 (G): 1.933 ----- -0.068 1.133 ----- 0.362 RESID 105 (I): 2.489 -0.185 -0.895 0.113 -0.459 0.243 RESID 106 (T): 0.078 -0.080 -0.374 -0.381 1.098 -0.155 RESID 107 (C): -2.548 -0.617 -0.152 0.356 -0.661 0.081 RESID 108 (R): 1.972 0.065 -0.683 -0.101 0.989 0.218 RESID 109 (D): 0.098 0.159 -1.537 -0.755 -0.281 -0.004 DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 100 Average Difference: 0.127 +/- 2.639 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 114 Average Difference: 0.014 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 106 Average Difference: 0.029 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 108 Average Difference: -0.113 +/- 0.792 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 102 Average Difference: -0.134 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 101 Average Difference: -0.087 +/- 0.509 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.444 -0.032 RESID 2 (A): C 177.283 177.283 176.336 0.947 RESID 2 (A): CA 52.284 52.284 51.745 0.540 RESID 2 (A): CB 19.504 19.504 19.705 -0.201 RESID 3 (M): N 121.052 121.052 120.608 0.444 RESID 3 (M): HA 4.458 4.458 4.936 -0.478 RESID 3 (M): C 175.185 175.185 175.025 0.160 RESID 3 (M): CA 56.001 56.001 54.875 1.126 RESID 3 (M): CB 34.282 34.282 34.727 -0.445 RESID 3 (M): H 8.313 8.313 8.312 0.001 RESID 4 (V): N 116.976 116.976 120.125 -3.149 RESID 4 (V): HA 4.642 4.642 4.724 -0.082 RESID 4 (V): C 176.976 176.976 176.322 0.654 RESID 4 (V): CA 59.752 59.752 59.493 0.259 RESID 4 (V): CB 34.878 34.878 34.307 0.571 RESID 4 (V): H 8.432 8.432 8.763 -0.331 RESID 5 (K): N 123.795 123.795 121.584 2.211 RESID 5 (K): HA 3.586 3.586 4.048 -0.462 RESID 5 (K): C 178.205 178.205 178.327 -0.122 RESID 5 (K): CA 61.062 61.062 60.053 1.008 RESID 5 (K): CB 32.223 32.223 32.080 0.144 RESID 5 (K): H 8.725 8.725 8.703 0.022 RESID 6 (K): N 117.559 117.559 118.216 -0.657 RESID 6 (K): HA 4.074 4.074 4.128 -0.054 RESID 6 (K): C 176.976 176.976 178.569 -1.593 RESID 6 (K): CA 59.019 59.019 59.057 -0.038 RESID 6 (K): CB 32.658 32.658 31.657 1.001 RESID 6 (K): H 8.395 8.395 8.433 -0.038 RESID 7 (D): N 116.710 116.710 120.292 -3.582 RESID 7 (D): HA 4.364 4.364 4.473 -0.109 RESID 7 (D): C 179.180 179.180 178.771 0.409 RESID 7 (D): CA 57.410 57.410 57.288 0.122 RESID 7 (D): CB 40.875 40.875 40.663 0.212 RESID 7 (D): H 7.415 7.415 7.785 -0.370 RESID 8 (I): N 120.990 120.990 120.879 0.111 RESID 8 (I): HA 3.277 3.277 3.475 -0.198 RESID 8 (I): C 177.537 177.537 177.554 -0.017 RESID 8 (I): CA 64.560 64.560 65.354 -0.794 RESID 8 (I): CB 37.069 37.069 37.330 -0.261 RESID 8 (I): H 7.302 7.302 7.345 -0.043 RESID 9 (D): N 120.214 120.214 120.675 -0.461 RESID 9 (D): HA 4.207 4.207 4.400 -0.193 RESID 9 (D): C 178.564 178.564 178.414 0.150 RESID 9 (D): CA 58.008 58.008 57.558 0.450 RESID 9 (D): CB 41.882 41.882 41.039 0.843 RESID 9 (D): H 7.884 7.884 8.301 -0.417 RESID 10 (D): N 117.314 117.314 118.672 -1.358 RESID 10 (D): HA 4.324 4.324 4.566 -0.242 RESID 10 (D): C 179.340 179.340 178.609 0.731 RESID 10 (D): CA 57.186 57.186 57.052 0.134 RESID 10 (D): CB 39.913 39.913 40.456 -0.543 RESID 10 (D): H 8.856 8.856 8.469 0.387 RESID 11 (T): N 119.032 119.032 117.832 1.200 RESID 11 (T): HA 4.061 4.061 4.101 -0.040 RESID 11 (T): C 175.574 175.574 176.243 -0.669 RESID 11 (T): CA 67.210 67.210 66.852 0.358 RESID 11 (T): CB 68.319 68.319 68.740 -0.421 RESID 11 (T): H 7.670 7.670 7.554 0.116 RESID 12 (I): N 122.228 122.228 121.129 1.099 RESID 12 (I): HA 3.639 3.639 3.680 -0.041 RESID 12 (I): C 177.455 177.455 177.736 -0.281 RESID 12 (I): CA 64.909 64.909 64.771 0.138 RESID 12 (I): CB 37.578 37.578 37.365 0.213 RESID 12 (I): H 8.303 8.303 8.397 -0.094 RESID 13 (K): N 114.462 114.462 116.641 -2.179 RESID 13 (K): HA 4.134 4.134 4.190 -0.056 RESID 13 (K): C 177.547 177.547 178.112 -0.565 RESID 13 (K): CA 58.400 58.400 58.786 -0.386 RESID 13 (K): CB 33.006 33.006 32.698 0.308 RESID 13 (K): H 7.709 7.709 7.929 -0.220 RESID 14 (S): N 112.642 112.642 113.242 -0.600 RESID 14 (S): HA 4.551 4.551 4.467 0.084 RESID 14 (S): C 174.532 174.532 174.849 -0.317 RESID 14 (S): CA 59.744 59.744 59.717 0.027 RESID 14 (S): CB 65.009 65.009 64.103 0.906 RESID 14 (S): H 7.749 7.749 7.830 -0.081 RESID 15 (E): N 121.266 121.266 121.151 0.115 RESID 15 (E): HA 4.564 4.564 4.357 0.207 RESID 15 (E): C 176.789 176.789 176.364 0.425 RESID 15 (E): CA 54.445 54.445 56.078 -1.633 RESID 15 (E): CB 30.326 30.326 30.560 -0.234 RESID 15 (E): H 8.101 8.101 8.013 0.088 RESID 16 (D): N 122.253 122.253 119.058 3.195 RESID 16 (D): HA 4.340 4.340 4.857 -0.517 RESID 16 (D): C 176.469 176.469 175.451 1.018 RESID 16 (D): CA 58.759 58.759 55.847 2.912 RESID 16 (D): CB 40.818 40.818 42.663 -1.845 RESID 16 (D): H 8.685 8.685 8.765 -0.080 RESID 17 (V): N 118.536 118.536 118.877 -0.341 RESID 17 (V): HA 4.915 4.915 4.908 0.007 RESID 17 (V): C 174.452 174.452 174.089 0.363 RESID 17 (V): CA 61.903 61.903 60.569 1.334 RESID 17 (V): CB 34.377 34.377 34.020 0.357 RESID 17 (V): H 8.547 8.547 7.880 0.667 RESID 18 (V): N 125.917 125.917 128.188 -2.271 RESID 18 (V): HA 5.255 5.255 5.116 0.139 RESID 18 (V): C 174.158 174.158 174.509 -0.351 RESID 18 (V): CA 60.102 60.102 61.081 -0.979 RESID 18 (V): CB 36.055 36.055 35.716 0.339 RESID 18 (V): H 8.755 8.755 8.977 -0.222 RESID 19 (T): N 120.107 120.107 119.836 0.271 RESID 19 (T): HA 5.795 5.795 5.236 0.559 RESID 19 (T): C 171.126 171.126 172.802 -1.676 RESID 19 (T): CA 58.118 58.118 59.820 -1.702 RESID 19 (T): CB 72.547 72.547 71.619 0.928 RESID 19 (T): H 8.938 8.938 8.772 0.166 RESID 20 (F): N 125.287 125.287 126.045 -0.758 RESID 20 (F): HA 5.504 5.504 5.525 -0.021 RESID 20 (F): C 175.200 175.200 175.040 0.160 RESID 20 (F): CA 56.498 56.498 56.743 -0.245 RESID 20 (F): CB 41.661 41.661 41.180 0.481 RESID 20 (F): H 8.230 8.230 8.728 -0.498 RESID 21 (I): N 114.660 114.660 118.366 -3.706 RESID 21 (I): HA 4.812 4.812 4.863 -0.051 RESID 21 (I): C 173.918 173.918 174.689 -0.771 RESID 21 (I): CA 59.363 59.363 59.014 0.349 RESID 21 (I): CB 43.820 43.820 42.447 1.373 RESID 21 (I): H 9.042 9.042 9.328 -0.286 RESID 22 (K): N 117.197 117.197 123.936 -6.739 RESID 22 (K): HA 4.603 4.603 4.375 0.228 RESID 22 (K): C 175.935 175.935 176.132 -0.197 RESID 22 (K): CA 56.698 56.698 56.331 0.367 RESID 22 (K): CB 33.193 33.193 31.076 2.117 RESID 22 (K): H 8.581 8.581 8.928 -0.347 RESID 23 (G): N 117.108 117.108 107.848 9.260 RESID 23 (G): C 170.793 170.793 172.506 -1.713 RESID 23 (G): CA 44.637 44.637 44.767 -0.129 RESID 23 (G): H 9.178 9.178 7.667 1.511 RESID 24 (L): N 117.859 117.859 121.099 -3.240 RESID 24 (L): HA 4.860 4.860 4.637 0.223 RESID 24 (L): C 176.709 176.709 175.894 0.815 RESID 24 (L): CA 51.950 51.950 53.703 -1.753 RESID 24 (L): CB 43.008 43.008 41.371 1.637 RESID 24 (L): H 7.162 7.162 7.946 -0.784 RESID 25 (P): HA 3.953 3.953 4.460 -0.507 RESID 25 (P): C 177.190 177.190 177.493 -0.303 RESID 25 (P): CA 66.322 66.322 65.150 1.172 RESID 25 (P): CB 31.724 31.724 32.259 -0.535 RESID 26 (E): N 111.260 111.260 117.226 -5.966 RESID 26 (E): HA 4.205 4.205 4.175 0.030 RESID 26 (E): C 176.429 176.429 176.580 -0.151 RESID 26 (E): CA 56.743 56.743 57.836 -1.093 RESID 26 (E): CB 28.698 28.698 29.359 -0.661 RESID 26 (E): H 8.807 8.807 8.302 0.505 RESID 27 (A): N 122.547 122.547 123.438 -0.891 RESID 27 (A): HA 4.587 4.587 4.636 -0.049 RESID 27 (A): C 172.342 172.342 174.980 -2.638 RESID 27 (A): CA 50.884 50.884 49.982 0.902 RESID 27 (A): CB 18.695 18.695 18.840 -0.145 RESID 27 (A): H 7.856 7.856 7.769 0.087 RESID 28 (P): HA 4.642 4.642 4.634 0.008 RESID 28 (P): C 178.512 178.512 176.342 2.170 RESID 28 (P): CA 63.106 63.106 62.606 0.500 RESID 28 (P): CB 32.065 32.065 33.020 -0.956 RESID 29 (M): N 119.426 119.426 118.827 0.599 RESID 29 (M): HA 4.758 4.758 4.553 0.205 RESID 29 (M): C 175.374 175.374 176.499 -1.125 RESID 29 (M): CA 54.594 54.594 56.340 -1.746 RESID 29 (M): CB 33.036 33.036 32.852 0.184 RESID 29 (M): H 8.828 8.828 8.734 0.094 RESID 30 (C): N 116.089 116.089 119.213 -3.124 RESID 30 (C): HA 4.852 4.852 4.650 0.202 RESID 30 (C): C 176.028 176.028 174.724 1.304 RESID 30 (C): CA 58.725 58.725 57.166 1.559 RESID 30 (C): CB 33.259 33.259 31.268 1.991 RESID 30 (C): H 7.455 7.455 7.625 -0.170 RESID 31 (A): HA 4.080 4.080 3.935 0.145 RESID 31 (A): C 180.222 180.222 178.883 1.339 RESID 31 (A): CA 54.694 54.694 54.945 -0.251 RESID 31 (A): CB 18.681 18.681 18.064 0.617 RESID 32 (Y): N 121.972 121.972 117.994 3.978 RESID 32 (Y): HA 4.333 4.333 4.211 0.122 RESID 32 (Y): C 178.673 178.673 178.082 0.591 RESID 32 (Y): CA 59.929 59.929 61.322 -1.393 RESID 32 (Y): CB 37.037 37.037 37.365 -0.328 RESID 32 (Y): H 8.846 8.846 7.806 1.040 RESID 33 (S): N 125.375 125.375 115.168 10.207 RESID 33 (S): HA 4.013 4.013 4.199 -0.186 RESID 33 (S): C 174.906 174.906 176.531 -1.625 RESID 33 (S): CA 64.417 64.417 61.161 3.256 RESID 33 (S): CB 62.687 62.687 62.610 0.077 RESID 33 (S): H 10.272 10.272 8.116 2.156 RESID 34 (K): N 121.216 121.216 122.736 -1.520 RESID 34 (K): HA 3.853 3.853 4.026 -0.173 RESID 34 (K): C 177.083 177.083 179.218 -2.135 RESID 34 (K): CA 59.663 59.663 59.083 0.580 RESID 34 (K): CB 32.150 32.150 32.133 0.017 RESID 34 (K): H 8.024 8.024 7.803 0.221 RESID 35 (R): N 117.269 117.269 119.224 -1.955 RESID 35 (R): HA 4.149 4.149 4.128 0.021 RESID 35 (R): C 178.058 178.058 178.841 -0.783 RESID 35 (R): CA 58.976 58.976 58.254 0.722 RESID 35 (R): CB 29.712 29.712 29.769 -0.057 RESID 35 (R): H 7.559 7.559 8.109 -0.550 RESID 36 (M): N 117.954 117.954 120.327 -2.373 RESID 36 (M): HA 4.068 4.068 4.157 -0.089 RESID 36 (M): C 176.963 176.963 177.798 -0.835 RESID 36 (M): CA 58.195 58.195 58.107 0.088 RESID 36 (M): CB 31.742 31.742 32.366 -0.624 RESID 36 (M): H 8.027 8.027 8.238 -0.211 RESID 37 (I): N 118.650 118.650 119.073 -0.423 RESID 37 (I): HA 3.520 3.520 3.483 0.037 RESID 37 (I): C 177.631 177.631 178.119 -0.488 RESID 37 (I): CA 61.873 61.873 64.037 -2.164 RESID 37 (I): CB 35.172 35.172 36.379 -1.207 RESID 37 (I): H 7.825 7.825 8.120 -0.295 RESID 38 (D): N 119.229 119.229 120.438 -1.209 RESID 38 (D): HA 4.330 4.330 4.336 -0.006 RESID 38 (D): C 180.208 180.208 178.611 1.597 RESID 38 (D): CA 57.530 57.530 57.642 -0.112 RESID 38 (D): CB 39.970 39.970 40.890 -0.920 RESID 38 (D): H 8.629 8.629 8.279 0.350 RESID 39 (V): N 121.475 121.475 120.013 1.462 RESID 39 (V): HA 3.575 3.575 3.676 -0.101 RESID 39 (V): C 177.056 177.056 178.117 -1.061 RESID 39 (V): CA 66.810 66.810 66.390 0.420 RESID 39 (V): CB 31.495 31.495 31.457 0.038 RESID 39 (V): H 7.879 7.879 7.517 0.362 RESID 40 (L): N 118.145 118.145 119.204 -1.059 RESID 40 (L): HA 3.774 3.774 3.871 -0.097 RESID 40 (L): C 179.794 179.794 178.933 0.861 RESID 40 (L): CA 58.164 58.164 58.078 0.086 RESID 40 (L): CB 40.597 40.597 41.104 -0.507 RESID 40 (L): H 7.574 7.574 7.662 -0.088 RESID 41 (E): N 116.305 116.305 119.130 -2.825 RESID 41 (E): HA 4.297 4.297 4.237 0.060 RESID 41 (E): C 181.117 181.117 179.657 1.460 RESID 41 (E): CA 58.552 58.552 59.121 -0.569 RESID 41 (E): CB 29.121 29.121 29.785 -0.663 RESID 41 (E): H 8.871 8.871 8.664 0.207 RESID 42 (A): N 124.797 124.797 122.881 1.916 RESID 42 (A): HA 4.165 4.165 4.176 -0.011 RESID 42 (A): C 180.275 180.275 178.924 1.351 RESID 42 (A): CA 54.980 54.980 54.653 0.327 RESID 42 (A): CB 17.659 17.659 18.825 -1.166 RESID 42 (A): H 8.285 8.285 8.422 -0.137 RESID 43 (L): N 115.767 115.767 115.975 -0.208 RESID 43 (L): HA 4.249 4.249 4.406 -0.157 RESID 43 (L): C 177.177 177.177 176.995 0.182 RESID 43 (L): CA 55.406 55.406 54.578 0.828 RESID 43 (L): CB 43.483 43.483 42.045 1.438 RESID 43 (L): H 7.528 7.528 7.764 -0.236 RESID 44 (G): N 108.593 108.593 106.596 1.997 RESID 44 (G): C 175.011 175.011 174.568 0.443 RESID 44 (G): CA 46.341 46.341 45.282 1.060 RESID 44 (G): H 7.927 7.927 7.594 0.333 RESID 45 (L): N 117.269 117.269 118.054 -0.785 RESID 45 (L): HA 4.452 4.452 4.854 -0.402 RESID 45 (L): C 176.976 176.976 176.906 0.070 RESID 45 (L): CA 54.400 54.400 53.939 0.461 RESID 45 (L): CB 42.716 42.716 42.885 -0.169 RESID 45 (L): H 7.482 7.482 7.790 -0.308 RESID 46 (E): N 121.177 121.177 120.316 0.861 RESID 46 (E): HA 4.463 4.463 4.534 -0.071 RESID 46 (E): C 176.135 176.135 174.907 1.228 RESID 46 (E): CA 55.524 55.524 55.484 0.040 RESID 46 (E): CB 30.233 30.233 31.709 -1.476 RESID 46 (E): H 8.250 8.250 8.720 -0.470 RESID 47 (Y): N 119.617 119.617 119.534 0.083 RESID 47 (Y): HA 5.298 5.298 5.315 -0.017 RESID 47 (Y): C 173.798 173.798 174.581 -0.783 RESID 47 (Y): CA 55.824 55.824 55.530 0.294 RESID 47 (Y): CB 41.071 41.071 40.247 0.824 RESID 47 (Y): H 7.874 7.874 7.868 0.006 RESID 48 (T): N 117.577 117.577 117.559 0.018 RESID 48 (T): HA 4.266 4.266 4.509 -0.243 RESID 48 (T): C 171.941 171.941 173.040 -1.099 RESID 48 (T): CA 62.299 62.299 61.576 0.723 RESID 48 (T): CB 70.899 70.899 71.457 -0.558 RESID 48 (T): H 8.549 8.549 8.484 0.065 RESID 49 (S): N 121.488 121.488 120.485 1.003 RESID 49 (S): HA 5.516 5.516 5.074 0.442 RESID 49 (S): C 173.691 173.691 173.169 0.522 RESID 49 (S): CA 55.758 55.758 56.730 -0.972 RESID 49 (S): CB 66.386 66.386 64.530 1.856 RESID 49 (S): H 8.536 8.536 8.378 0.158 RESID 50 (F): N 124.791 124.791 125.059 -0.268 RESID 50 (F): HA 4.715 4.715 4.697 0.018 RESID 50 (F): C 173.608 173.608 174.367 -0.759 RESID 50 (F): CA 57.339 57.339 56.945 0.394 RESID 50 (F): CB 43.529 43.529 42.878 0.651 RESID 50 (F): H 8.627 8.627 8.982 -0.355 RESID 51 (D): N 120.606 120.606 122.936 -2.330 RESID 51 (D): HA 5.370 5.370 5.545 -0.175 RESID 51 (D): C 178.779 178.779 177.965 0.814 RESID 51 (D): CA 52.234 52.234 52.465 -0.231 RESID 51 (D): CB 42.175 42.175 41.167 1.008 RESID 51 (D): H 8.415 8.415 8.688 -0.273 RESID 52 (V): N 119.623 119.623 117.800 1.823 RESID 52 (V): HA 4.106 4.106 4.077 0.029 RESID 52 (V): C 176.682 176.682 176.251 0.431 RESID 52 (V): CA 63.327 63.327 64.452 -1.125 RESID 52 (V): CB 31.774 31.774 31.933 -0.159 RESID 52 (V): H 9.307 9.307 8.496 0.811 RESID 53 (L): N 118.392 118.392 118.964 -0.572 RESID 53 (L): HA 4.258 4.258 4.404 -0.146 RESID 53 (L): C 179.153 179.153 177.756 1.397 RESID 53 (L): CA 55.763 55.763 55.894 -0.131 RESID 53 (L): CB 41.035 41.035 41.913 -0.878 RESID 53 (L): H 9.008 9.008 8.141 0.867 RESID 54 (A): N 119.577 119.577 120.806 -1.229 RESID 54 (A): HA 4.240 4.240 4.379 -0.139 RESID 54 (A): C 177.657 177.657 177.256 0.401 RESID 54 (A): CA 53.388 53.388 53.101 0.287 RESID 54 (A): CB 20.119 20.119 20.577 -0.458 RESID 54 (A): H 7.304 7.304 7.643 -0.339 RESID 55 (H): N 114.383 114.383 117.238 -2.855 RESID 55 (H): HA 5.124 5.124 4.855 0.269 RESID 55 (H): C 174.238 174.238 173.062 1.176 RESID 55 (H): CA 54.094 54.094 54.556 -0.462 RESID 55 (H): CB 33.789 33.789 32.362 1.427 RESID 55 (H): H 6.894 6.894 7.929 -1.035 RESID 56 (P): HA 4.326 4.326 4.171 0.155 RESID 56 (P): CA 65.262 65.262 65.322 -0.060 RESID 56 (P): CB 32.041 32.041 32.241 -0.200 RESID 57 (V): HA 3.987 3.987 3.676 0.311 RESID 57 (V): C 177.804 177.804 177.859 -0.055 RESID 57 (V): CA 65.327 65.327 66.270 -0.943 RESID 57 (V): CB 31.221 31.221 31.290 -0.069 RESID 57 (V): H 9.778 9.778 8.093 1.685 RESID 58 (V): N 120.641 120.641 119.105 1.536 RESID 58 (V): HA 3.532 3.532 3.692 -0.160 RESID 58 (V): C 177.270 177.270 177.890 -0.620 RESID 58 (V): CA 65.910 65.910 66.928 -1.018 RESID 58 (V): CB 31.422 31.422 31.039 0.383 RESID 58 (V): H 7.540 7.540 8.176 -0.636 RESID 59 (R): N 118.263 118.263 118.961 -0.698 RESID 59 (R): HA 3.914 3.914 4.120 -0.206 RESID 59 (R): C 178.579 178.579 178.526 0.053 RESID 59 (R): CA 59.979 59.979 59.140 0.839 RESID 59 (R): CB 29.952 29.952 29.507 0.445 RESID 59 (R): H 7.536 7.536 7.718 -0.182 RESID 60 (S): N 113.091 113.091 117.814 -4.723 RESID 60 (S): HA 4.161 4.161 4.088 0.073 RESID 60 (S): C 175.761 175.761 176.385 -0.624 RESID 60 (S): CA 61.435 61.435 61.694 -0.258 RESID 60 (S): CB 62.721 62.721 63.087 -0.366 RESID 60 (S): H 8.204 8.204 8.506 -0.302 RESID 61 (Y): N 123.436 123.436 122.775 0.661 RESID 61 (Y): HA 3.882 3.882 4.003 -0.121 RESID 61 (Y): C 177.731 177.731 177.031 0.700 RESID 61 (Y): CA 62.028 62.028 61.913 0.115 RESID 61 (Y): CB 39.155 39.155 38.436 0.719 RESID 61 (Y): H 8.024 8.024 8.146 -0.122 RESID 62 (V): N 115.253 115.253 118.896 -3.643 RESID 62 (V): HA 3.529 3.529 3.367 0.162 RESID 62 (V): C 176.990 176.990 178.119 -1.129 RESID 62 (V): CA 65.224 65.224 66.060 -0.836 RESID 62 (V): CB 31.436 31.436 31.429 0.007 RESID 62 (V): H 7.754 7.754 7.500 0.254 RESID 63 (K): N 117.543 117.543 118.141 -0.598 RESID 63 (K): HA 4.029 4.029 3.993 0.036 RESID 63 (K): C 177.549 177.549 179.082 -1.533 RESID 63 (K): CA 58.327 58.327 58.666 -0.339 RESID 63 (K): CB 32.761 32.761 32.072 0.689 RESID 63 (K): H 7.367 7.367 7.763 -0.396 RESID 64 (E): N 116.093 116.093 116.739 -0.646 RESID 64 (E): HA 4.114 4.114 4.241 -0.127 RESID 64 (E): C 177.547 177.547 177.999 -0.452 RESID 64 (E): CA 57.505 57.505 57.934 -0.428 RESID 64 (E): CB 30.377 30.377 31.081 -0.704 RESID 64 (E): H 7.701 7.701 7.625 0.076 RESID 65 (V): N 116.739 116.739 117.851 -1.112 RESID 65 (V): HA 3.835 3.835 4.052 -0.217 RESID 65 (V): C 176.335 176.335 177.036 -0.701 RESID 65 (V): CA 63.496 63.496 63.393 0.103 RESID 65 (V): CB 32.243 32.243 32.524 -0.281 RESID 65 (V): H 7.608 7.608 8.041 -0.433 RESID 66 (S): N 114.353 114.353 115.395 -1.042 RESID 66 (S): HA 4.230 4.230 4.156 0.074 RESID 66 (S): C 174.345 174.345 174.677 -0.332 RESID 66 (S): CA 58.038 58.038 59.512 -1.474 RESID 66 (S): CB 63.898 63.898 63.793 0.105 RESID 66 (S): H 7.526 7.526 7.708 -0.182 RESID 67 (E): N 121.681 121.681 115.451 6.230 RESID 67 (E): HA 3.865 3.865 4.026 -0.161 RESID 67 (E): C 175.748 175.748 175.027 0.721 RESID 67 (E): CA 57.845 57.845 57.395 0.450 RESID 67 (E): CB 29.380 29.380 27.679 1.701 RESID 67 (E): H 7.966 7.966 7.879 0.087 RESID 68 (W): N 119.264 119.264 119.751 -0.487 RESID 68 (W): HA 4.935 4.935 4.996 -0.061 RESID 68 (W): CA 53.856 53.856 54.482 -0.626 RESID 68 (W): CB 30.717 30.717 31.939 -1.222 RESID 68 (W): H 7.633 7.633 7.495 0.138 RESID 69 (P): HA 4.442 4.442 4.339 0.103 RESID 69 (P): C 176.375 176.375 176.630 -0.255 RESID 69 (P): CA 63.567 63.567 63.688 -0.121 RESID 69 (P): CB 31.513 31.513 31.651 -0.138 RESID 70 (T): N 114.312 114.312 115.801 -1.489 RESID 70 (T): HA 4.344 4.344 4.308 0.036 RESID 70 (T): C 172.275 172.275 174.595 -2.320 RESID 70 (T): CA 61.465 61.465 63.010 -1.545 RESID 70 (T): CB 70.433 70.433 69.686 0.747 RESID 70 (T): H 7.162 7.162 7.588 -0.426 RESID 71 (I): N 123.770 123.770 125.110 -1.340 RESID 71 (I): HA 4.502 4.502 4.547 -0.045 RESID 71 (I): C 175.106 175.106 175.096 0.010 RESID 71 (I): CA 55.755 55.755 56.948 -1.193 RESID 71 (I): CB 40.077 40.077 38.351 1.726 RESID 71 (I): H 8.398 8.398 8.246 0.152 RESID 72 (P): HA 5.558 5.558 4.944 0.614 RESID 72 (P): C 175.507 175.507 175.742 -0.235 RESID 72 (P): CA 62.438 62.438 62.411 0.027 RESID 72 (P): CB 37.656 37.656 33.184 4.472 RESID 73 (Q): N 112.013 112.013 116.121 -4.108 RESID 73 (Q): HA 5.092 5.092 5.389 -0.297 RESID 73 (Q): C 174.559 174.559 174.794 -0.235 RESID 73 (Q): CA 55.529 55.529 54.930 0.599 RESID 73 (Q): CB 34.440 34.440 33.840 0.600 RESID 73 (Q): H 8.521 8.521 8.666 -0.145 RESID 74 (L): N 124.684 124.684 122.072 2.612 RESID 74 (L): HA 5.332 5.332 5.258 0.074 RESID 74 (L): C 172.761 172.761 174.603 -1.842 RESID 74 (L): CA 54.555 54.555 53.939 0.616 RESID 74 (L): CB 47.043 47.043 46.160 0.883 RESID 74 (L): H 8.266 8.266 8.908 -0.642 RESID 75 (F): N 126.827 126.827 124.588 2.239 RESID 75 (F): HA 5.243 5.243 5.444 -0.201 RESID 75 (F): C 174.813 174.813 174.842 -0.029 RESID 75 (F): CA 57.068 57.068 56.463 0.605 RESID 75 (F): CB 42.649 42.649 43.199 -0.550 RESID 75 (F): H 9.692 9.692 9.452 0.240 RESID 76 (I): N 118.421 118.421 121.816 -3.395 RESID 76 (I): HA 5.103 5.103 5.050 0.053 RESID 76 (I): C 176.242 176.242 176.391 -0.149 RESID 76 (I): CA 59.193 59.193 58.897 0.297 RESID 76 (I): CB 40.525 40.525 40.456 0.069 RESID 76 (I): H 8.612 8.612 8.985 -0.373 RESID 77 (K): N 129.856 129.856 125.582 4.274 RESID 77 (K): HA 4.192 4.192 3.923 0.269 RESID 77 (K): C 175.887 175.887 176.360 -0.473 RESID 77 (K): CA 56.601 56.601 57.233 -0.632 RESID 77 (K): CB 30.599 30.599 29.397 1.202 RESID 77 (K): H 10.357 10.357 9.120 1.237 RESID 78 (A): N 114.323 114.323 116.886 -2.563 RESID 78 (A): HA 3.838 3.838 4.020 -0.182 RESID 78 (A): C 175.949 175.949 176.367 -0.418 RESID 78 (A): CA 53.518 53.518 53.731 -0.213 RESID 78 (A): CB 18.235 18.235 17.999 0.236 RESID 78 (A): H 9.554 9.554 8.880 0.674 RESID 79 (E): N 120.498 120.498 117.913 2.585 RESID 79 (E): HA 4.764 4.764 4.825 -0.061 RESID 79 (E): C 175.200 175.200 174.605 0.595 RESID 79 (E): CA 54.771 54.771 54.125 0.646 RESID 79 (E): CB 32.002 32.002 33.638 -1.636 RESID 79 (E): H 8.219 8.219 7.880 0.339 RESID 80 (F): N 125.962 125.962 122.839 3.123 RESID 80 (F): HA 3.392 3.392 3.284 0.108 RESID 80 (F): C 175.280 175.280 174.565 0.715 RESID 80 (F): CA 58.259 58.259 58.387 -0.128 RESID 80 (F): CB 38.548 38.548 38.906 -0.358 RESID 80 (F): H 8.935 8.935 8.594 0.341 RESID 81 (V): N 128.637 128.637 126.202 2.435 RESID 81 (V): HA 3.769 3.769 3.965 -0.196 RESID 81 (V): C 174.733 174.733 174.784 -0.051 RESID 81 (V): CA 63.039 63.039 62.670 0.369 RESID 81 (V): CB 32.638 32.638 33.271 -0.633 RESID 81 (V): H 8.288 8.288 8.220 0.068 RESID 82 (G): N 100.310 100.310 104.075 -3.765 RESID 82 (G): C 172.515 172.515 172.359 0.156 RESID 82 (G): CA 45.220 45.220 44.088 1.132 RESID 82 (G): H 5.816 5.816 6.727 -0.911 RESID 83 (G): N 104.342 104.342 106.006 -1.664 RESID 83 (G): C 173.758 173.758 174.843 -1.085 RESID 83 (G): CA 43.823 43.823 43.646 0.177 RESID 83 (G): H 7.401 7.401 8.252 -0.851 RESID 84 (L): N 118.350 118.350 121.494 -3.144 RESID 84 (L): HA 3.781 3.781 4.140 -0.359 RESID 84 (L): C 178.245 178.245 178.686 -0.441 RESID 84 (L): CA 58.254 58.254 57.922 0.332 RESID 84 (L): CB 42.602 42.602 41.567 1.035 RESID 84 (L): H 8.807 8.807 8.502 0.305 RESID 85 (D): N 118.373 118.373 118.695 -0.322 RESID 85 (D): HA 4.266 4.266 4.391 -0.126 RESID 85 (D): C 178.296 178.296 178.442 -0.146 RESID 85 (D): CA 57.612 57.612 57.370 0.242 RESID 85 (D): CB 39.499 39.499 40.633 -1.134 RESID 85 (D): H 8.697 8.697 8.516 0.181 RESID 86 (I): N 120.495 120.495 118.693 1.802 RESID 86 (I): HA 3.846 3.846 3.868 -0.022 RESID 86 (I): C 177.657 177.657 178.217 -0.560 RESID 86 (I): CA 62.858 62.858 63.788 -0.930 RESID 86 (I): CB 37.513 37.513 37.124 0.389 RESID 86 (I): H 7.605 7.605 7.227 0.378 RESID 87 (V): N 120.596 120.596 116.454 4.142 RESID 87 (V): HA 3.307 3.307 3.740 -0.433 RESID 87 (V): C 177.629 177.629 177.553 0.076 RESID 87 (V): CA 67.711 67.711 66.474 1.237 RESID 87 (V): CB 31.665 31.665 30.826 0.839 RESID 87 (V): H 7.934 7.934 7.804 0.130 RESID 88 (T): N 112.971 112.971 112.816 0.155 RESID 88 (T): HA 3.822 3.822 3.995 -0.173 RESID 88 (T): C 176.896 176.896 176.671 0.225 RESID 88 (T): CA 66.898 66.898 66.026 0.872 RESID 88 (T): CB 68.370 68.370 68.642 -0.272 RESID 88 (T): H 8.719 8.719 7.770 0.949 RESID 89 (K): N 123.633 123.633 122.834 0.799 RESID 89 (K): HA 4.149 4.149 4.033 0.116 RESID 89 (K): C 179.648 179.648 179.115 0.533 RESID 89 (K): CA 59.626 59.626 59.183 0.443 RESID 89 (K): CB 32.088 32.088 32.109 -0.021 RESID 89 (K): H 7.568 7.568 8.086 -0.518 RESID 90 (M): N 118.147 118.147 119.246 -1.099 RESID 90 (M): HA 4.333 4.333 4.234 0.099 RESID 90 (M): C 179.634 179.634 179.065 0.569 RESID 90 (M): CA 58.590 58.590 59.158 -0.568 RESID 90 (M): CB 34.033 34.033 32.762 1.271 RESID 90 (M): H 8.520 8.520 8.445 0.075 RESID 91 (L): N 124.789 124.789 122.057 2.732 RESID 91 (L): HA 4.200 4.200 3.933 0.267 RESID 91 (L): C 179.696 179.696 178.640 1.056 RESID 91 (L): CA 58.081 58.081 57.719 0.362 RESID 91 (L): CB 41.861 41.861 41.880 -0.019 RESID 91 (L): H 8.792 8.792 7.981 0.811 RESID 92 (E): N 118.965 118.965 118.121 0.844 RESID 92 (E): HA 4.017 4.017 4.037 -0.020 RESID 92 (E): C 178.352 178.352 178.673 -0.321 RESID 92 (E): CA 59.078 59.078 58.856 0.222 RESID 92 (E): CB 29.691 29.691 29.789 -0.098 RESID 92 (E): H 7.999 7.999 8.346 -0.347 RESID 93 (S): N 111.381 111.381 112.365 -0.984 RESID 93 (S): HA 4.406 4.406 4.435 -0.029 RESID 93 (S): C 175.948 175.948 175.732 0.216 RESID 93 (S): CA 59.192 59.192 58.843 0.350 RESID 93 (S): CB 64.227 64.227 64.309 -0.082 RESID 93 (S): H 8.270 8.270 8.115 0.155 RESID 94 (G): N 109.172 109.172 110.351 -1.179 RESID 94 (G): C 174.906 174.906 175.467 -0.561 RESID 94 (G): CA 45.383 45.383 45.657 -0.274 RESID 94 (G): H 7.406 7.406 7.514 -0.108 RESID 95 (D): N 122.640 122.640 122.376 0.264 RESID 95 (D): HA 4.479 4.479 4.489 -0.010 RESID 95 (D): C 178.486 178.486 177.573 0.913 RESID 95 (D): CA 57.251 57.251 56.839 0.412 RESID 95 (D): CB 41.370 41.370 40.906 0.465 RESID 95 (D): H 8.337 8.337 7.653 0.684 RESID 96 (L): N 122.329 122.329 120.319 2.010 RESID 96 (L): HA 4.081 4.081 4.097 -0.016 RESID 96 (L): C 177.070 177.070 178.293 -1.223 RESID 96 (L): CA 57.960 57.960 58.502 -0.541 RESID 96 (L): CB 40.902 40.902 41.518 -0.616 RESID 96 (L): H 7.992 7.992 8.041 -0.049 RESID 97 (K): N 118.159 118.159 118.348 -0.189 RESID 97 (K): HA 3.921 3.921 3.886 0.035 RESID 97 (K): C 178.245 178.245 179.106 -0.861 RESID 97 (K): CA 60.100 60.100 59.878 0.222 RESID 97 (K): CB 31.928 31.928 31.905 0.023 RESID 97 (K): H 8.254 8.254 7.731 0.523 RESID 98 (K): N 117.677 117.677 120.266 -2.589 RESID 98 (K): HA 3.937 3.937 4.017 -0.080 RESID 98 (K): C 177.471 177.471 178.859 -1.388 RESID 98 (K): CA 59.930 59.930 59.396 0.534 RESID 98 (K): CB 32.740 32.740 32.444 0.296 RESID 98 (K): H 7.388 7.388 7.970 -0.582 RESID 99 (M): N 119.426 119.426 119.118 0.308 RESID 99 (M): HA 4.138 4.138 4.113 0.025 RESID 99 (M): C 178.018 178.018 178.240 -0.222 RESID 99 (M): CA 59.151 59.151 58.817 0.334 RESID 99 (M): CB 32.550 32.550 32.483 0.067 RESID 99 (M): H 7.934 7.934 8.173 -0.239 RESID 100 (L): N 118.006 118.006 119.073 -1.067 RESID 100 (L): HA 3.791 3.791 3.853 -0.062 RESID 100 (L): C 178.592 178.592 178.789 -0.197 RESID 100 (L): CA 58.602 58.602 58.162 0.440 RESID 100 (L): CB 40.700 40.700 41.307 -0.607 RESID 100 (L): H 8.131 8.131 7.775 0.356 RESID 101 (R): N 118.551 118.551 118.509 0.042 RESID 101 (R): HA 4.126 4.126 3.978 0.148 RESID 101 (R): C 181.117 181.117 178.336 2.781 RESID 101 (R): CA 59.277 59.277 59.012 0.265 RESID 101 (R): CB 29.792 29.792 29.532 0.260 RESID 101 (R): H 8.045 8.045 7.535 0.510 RESID 102 (D): N 122.544 122.544 120.326 2.218 RESID 102 (D): HA 4.405 4.405 4.462 -0.057 RESID 102 (D): C 178.405 178.405 178.028 0.377 RESID 102 (D): CA 57.302 57.302 56.610 0.692 RESID 102 (D): CB 40.313 40.313 41.027 -0.714 RESID 102 (D): H 8.828 8.828 8.160 0.668 RESID 103 (K): N 116.177 116.177 117.748 -1.571 RESID 103 (K): HA 4.396 4.396 4.356 0.040 RESID 103 (K): C 176.282 176.282 176.642 -0.360 RESID 103 (K): CA 55.324 55.324 55.433 -0.109 RESID 103 (K): CB 32.715 32.715 32.985 -0.270 RESID 103 (K): H 7.847 7.847 8.174 -0.327 RESID 104 (G): N 108.597 108.597 106.737 1.860 RESID 104 (G): C 174.450 174.450 174.713 -0.263 RESID 104 (G): CA 46.323 46.323 45.271 1.052 RESID 104 (G): H 7.930 7.930 7.586 0.344 RESID 105 (I): N 123.232 123.232 120.598 2.634 RESID 105 (I): HA 4.109 4.109 4.276 -0.167 RESID 105 (I): C 175.374 175.374 176.724 -1.350 RESID 105 (I): CA 60.643 60.643 60.650 -0.007 RESID 105 (I): CB 38.688 38.688 39.023 -0.335 RESID 105 (I): H 8.323 8.323 7.989 0.334 RESID 106 (T): N 123.522 123.522 122.434 1.088 RESID 106 (T): HA 4.155 4.155 4.289 -0.134 RESID 106 (T): C 173.223 173.223 173.671 -0.448 RESID 106 (T): CA 63.189 63.189 63.069 0.120 RESID 106 (T): CB 69.242 69.242 68.942 0.300 RESID 106 (T): H 8.521 8.521 8.590 -0.069 RESID 107 (C): N 120.688 120.688 123.377 -2.689 RESID 107 (C): HA 4.867 4.867 5.360 -0.493 RESID 107 (C): C 173.798 173.798 173.866 -0.068 RESID 107 (C): CA 56.552 56.552 56.903 -0.351 RESID 107 (C): CB 30.462 30.462 31.063 -0.601 RESID 107 (C): H 8.247 8.247 8.220 0.027 RESID 108 (R): N 122.349 122.349 120.937 1.412 RESID 108 (R): HA 4.291 4.291 4.304 -0.013 RESID 108 (R): C 175.547 175.547 176.560 -1.013 RESID 108 (R): CA 56.300 56.300 55.449 0.851 RESID 108 (R): CB 31.276 31.276 30.386 0.890 RESID 108 (R): H 8.512 8.512 8.632 -0.120 RESID 109 (D): N 121.453 121.453 121.547 -0.094 RESID 109 (D): HA 4.625 4.625 4.438 0.187 RESID 109 (D): C 174.973 174.973 176.736 -1.763 RESID 109 (D): CA 54.239 54.239 55.237 -0.998 RESID 109 (D): CB 40.956 40.956 41.283 -0.327 RESID 109 (D): H 8.399 8.399 8.364 0.035 N HA C CA CB H RESID 3 (M): 0.444 -0.478 0.160 1.126 -0.445 0.001 RESID 4 (V): -3.149 -0.082 0.654 0.259 0.571 -0.331 RESID 5 (K): 2.211 -0.462 -0.122 1.008 0.144 0.022 RESID 6 (K): -0.657 -0.054 -1.593 -0.038 1.001 -0.038 RESID 7 (D): -3.582 -0.109 0.409 0.122 0.212 -0.370 RESID 8 (I): 0.111 -0.198 -0.017 -0.794 -0.261 -0.043 RESID 9 (D): -0.461 -0.193 0.150 0.450 0.843 -0.417 RESID 10 (D): -1.358 -0.242 0.731 0.134 -0.543 0.387 RESID 11 (T): 1.200 -0.040 -0.669 0.358 -0.421 0.116 RESID 12 (I): 1.099 -0.041 -0.281 0.138 0.213 -0.094 RESID 13 (K): -2.179 -0.056 -0.565 -0.386 0.308 -0.220 RESID 14 (S): -0.600 0.084 -0.317 0.027 0.906 -0.081 RESID 15 (E): 0.115 0.207 0.425 -1.633 -0.234 0.088 RESID 16 (D): 3.195 -0.517 1.018 2.912 -1.845 -0.080 RESID 17 (V): -0.341 0.007 0.363 1.334 0.357 0.667 RESID 18 (V): -2.271 0.139 -0.351 -0.979 0.339 -0.222 RESID 19 (T): 0.271 0.559 -1.676 -1.702 0.928 0.166 RESID 20 (F): -0.758 -0.021 0.160 -0.245 0.481 -0.498 RESID 21 (I): -3.706 -0.051 -0.771 0.349 1.373 -0.286 RESID 22 (K): -6.739 0.228 -0.197 0.367 2.117 -0.347 RESID 23 (G): 9.260 ----- -1.713 -0.129 ----- 1.511 RESID 24 (L): -3.240 0.223 0.815 -1.753 1.637 -0.784 RESID 25 (P): ----- -0.507 -0.303 1.172 -0.535 ----- RESID 26 (E): -5.966 0.030 -0.151 -1.093 -0.661 0.505 RESID 27 (A): -0.891 -0.049 -2.638 0.902 -0.145 0.087 RESID 28 (P): ----- 0.008 2.170 0.500 -0.956 ----- RESID 29 (M): 0.599 0.205 -1.125 -1.746 0.184 0.094 RESID 30 (C): -3.124 0.202 1.304 1.559 1.991 -0.170 RESID 31 (A): ----- 0.145 1.339 -0.251 0.617 ----- RESID 32 (Y): 3.978 0.122 0.591 -1.393 -0.328 1.040 RESID 33 (S): 10.207 -0.186 -1.625 3.256 0.077 2.156 RESID 34 (K): -1.520 -0.173 -2.135 0.580 0.017 0.221 RESID 35 (R): -1.955 0.021 -0.783 0.722 -0.057 -0.550 RESID 36 (M): -2.373 -0.089 -0.835 0.088 -0.624 -0.211 RESID 37 (I): -0.423 0.037 -0.488 -2.164 -1.207 -0.295 RESID 38 (D): -1.209 -0.006 1.597 -0.112 -0.920 0.350 RESID 39 (V): 1.462 -0.101 -1.061 0.420 0.038 0.362 RESID 40 (L): -1.059 -0.097 0.861 0.086 -0.507 -0.088 RESID 41 (E): -2.825 0.060 1.460 -0.569 -0.663 0.207 RESID 42 (A): 1.916 -0.011 1.351 0.327 -1.166 -0.137 RESID 43 (L): -0.208 -0.157 0.182 0.828 1.438 -0.236 RESID 44 (G): 1.997 ----- 0.443 1.060 ----- 0.333 RESID 45 (L): -0.785 -0.402 0.070 0.461 -0.169 -0.308 RESID 46 (E): 0.861 -0.071 1.228 0.040 -1.476 -0.470 RESID 47 (Y): 0.083 -0.017 -0.783 0.294 0.824 0.006 RESID 48 (T): 0.018 -0.243 -1.099 0.723 -0.558 0.065 RESID 49 (S): 1.003 0.442 0.522 -0.972 1.856 0.158 RESID 50 (F): -0.268 0.018 -0.759 0.394 0.651 -0.355 RESID 51 (D): -2.330 -0.175 0.814 -0.231 1.008 -0.273 RESID 52 (V): 1.823 0.029 0.431 -1.125 -0.159 0.811 RESID 53 (L): -0.572 -0.146 1.397 -0.131 -0.878 0.867 RESID 54 (A): -1.229 -0.139 0.401 0.287 -0.458 -0.339 RESID 55 (H): -2.855 0.269 1.176 -0.462 1.427 -1.035 RESID 56 (P): ----- 0.155 ----- -0.060 -0.200 ----- RESID 57 (V): ----- 0.311 -0.055 -0.943 -0.069 1.685 RESID 58 (V): 1.536 -0.160 -0.620 -1.018 0.383 -0.636 RESID 59 (R): -0.698 -0.206 0.053 0.839 0.445 -0.182 RESID 60 (S): -4.723 0.073 -0.624 -0.258 -0.366 -0.302 RESID 61 (Y): 0.661 -0.121 0.700 0.115 0.719 -0.122 RESID 62 (V): -3.643 0.162 -1.129 -0.836 0.007 0.254 RESID 63 (K): -0.598 0.036 -1.533 -0.339 0.689 -0.396 RESID 64 (E): -0.646 -0.127 -0.452 -0.428 -0.704 0.076 RESID 65 (V): -1.112 -0.217 -0.701 0.103 -0.281 -0.433 RESID 66 (S): -1.042 0.074 -0.332 -1.474 0.105 -0.182 RESID 67 (E): 6.230 -0.161 0.721 0.450 1.701 0.087 RESID 68 (W): -0.487 -0.061 ----- -0.626 -1.222 0.138 RESID 69 (P): ----- 0.103 -0.255 -0.121 -0.138 ----- RESID 70 (T): -1.489 0.036 -2.320 -1.545 0.747 -0.426 RESID 71 (I): -1.340 -0.045 0.010 -1.193 1.726 0.152 RESID 72 (P): ----- 0.614 -0.235 0.027 4.472 ----- RESID 73 (Q): -4.108 -0.297 -0.235 0.599 0.600 -0.145 RESID 74 (L): 2.612 0.074 -1.842 0.616 0.883 -0.642 RESID 75 (F): 2.239 -0.201 -0.029 0.605 -0.550 0.240 RESID 76 (I): -3.395 0.053 -0.149 0.297 0.069 -0.373 RESID 77 (K): 4.274 0.269 -0.473 -0.632 1.202 1.237 RESID 78 (A): -2.563 -0.182 -0.418 -0.213 0.236 0.674 RESID 79 (E): 2.585 -0.061 0.595 0.646 -1.636 0.339 RESID 80 (F): 3.123 0.108 0.715 -0.128 -0.358 0.341 RESID 81 (V): 2.435 -0.196 -0.051 0.369 -0.633 0.068 RESID 82 (G): -3.765 ----- 0.156 1.132 ----- -0.911 RESID 83 (G): -1.664 ----- -1.085 0.177 ----- -0.851 RESID 84 (L): -3.144 -0.359 -0.441 0.332 1.035 0.305 RESID 85 (D): -0.322 -0.126 -0.146 0.242 -1.134 0.181 RESID 86 (I): 1.802 -0.022 -0.560 -0.930 0.389 0.378 RESID 87 (V): 4.142 -0.433 0.076 1.237 0.839 0.130 RESID 88 (T): 0.155 -0.173 0.225 0.872 -0.272 0.949 RESID 89 (K): 0.799 0.116 0.533 0.443 -0.021 -0.518 RESID 90 (M): -1.099 0.099 0.569 -0.568 1.271 0.075 RESID 91 (L): 2.732 0.267 1.056 0.362 -0.019 0.811 RESID 92 (E): 0.844 -0.020 -0.321 0.222 -0.098 -0.347 RESID 93 (S): -0.984 -0.029 0.216 0.350 -0.082 0.155 RESID 94 (G): -1.179 ----- -0.561 -0.274 ----- -0.108 RESID 95 (D): 0.264 -0.010 0.913 0.412 0.465 0.684 RESID 96 (L): 2.010 -0.016 -1.223 -0.541 -0.616 -0.049 RESID 97 (K): -0.189 0.035 -0.861 0.222 0.023 0.523 RESID 98 (K): -2.589 -0.080 -1.388 0.534 0.296 -0.582 RESID 99 (M): 0.308 0.025 -0.222 0.334 0.067 -0.239 RESID 100 (L): -1.067 -0.062 -0.197 0.440 -0.607 0.356 RESID 101 (R): 0.042 0.148 2.781 0.265 0.260 0.510 RESID 102 (D): 2.218 -0.057 0.377 0.692 -0.714 0.668 RESID 103 (K): -1.571 0.040 -0.360 -0.109 -0.270 -0.327 RESID 104 (G): 1.860 ----- -0.263 1.052 ----- 0.344 RESID 105 (I): 2.634 -0.167 -1.350 -0.007 -0.335 0.334 RESID 106 (T): 1.088 -0.134 -0.448 0.120 0.300 -0.069 RESID 107 (C): -2.689 -0.493 -0.068 -0.351 -0.601 0.027 RESID 108 (R): 1.412 -0.013 -1.013 0.851 0.890 -0.120 RESID 109 (D): -0.094 0.187 -1.763 -0.998 -0.327 0.035 DATA CS_STAT_INFO N RMS: 2.650 ppm Count: 100 Average Difference: 0.150 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 114 Average Difference: 0.009 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 106 Average Difference: 0.122 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 108 Average Difference: -0.058 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 102 Average Difference: -0.144 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 101 Average Difference: -0.057 +/- 0.524 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.613 -0.201 RESID 2 (A): C 177.283 177.283 176.477 0.806 RESID 2 (A): CA 52.284 52.284 51.808 0.476 RESID 2 (A): CB 19.504 19.504 21.321 -1.817 RESID 3 (M): N 121.052 121.052 123.685 -2.633 RESID 3 (M): HA 4.458 4.458 4.707 -0.249 RESID 3 (M): C 175.185 175.185 175.935 -0.750 RESID 3 (M): CA 56.001 56.001 55.511 0.490 RESID 3 (M): CB 34.282 34.282 33.413 0.870 RESID 3 (M): H 8.313 8.313 8.472 -0.159 RESID 4 (V): N 116.976 116.976 119.608 -2.632 RESID 4 (V): HA 4.642 4.642 4.714 -0.072 RESID 4 (V): C 176.976 176.976 176.518 0.458 RESID 4 (V): CA 59.752 59.752 59.344 0.408 RESID 4 (V): CB 34.878 34.878 34.235 0.643 RESID 4 (V): H 8.432 8.432 8.770 -0.338 RESID 5 (K): N 123.795 123.795 123.624 0.171 RESID 5 (K): HA 3.586 3.586 4.102 -0.516 RESID 5 (K): C 178.205 178.205 178.193 0.012 RESID 5 (K): CA 61.062 61.062 59.901 1.161 RESID 5 (K): CB 32.223 32.223 32.169 0.054 RESID 5 (K): H 8.725 8.725 8.825 -0.100 RESID 6 (K): N 117.559 117.559 118.202 -0.643 RESID 6 (K): HA 4.074 4.074 4.063 0.011 RESID 6 (K): C 176.976 176.976 178.552 -1.576 RESID 6 (K): CA 59.019 59.019 59.408 -0.389 RESID 6 (K): CB 32.658 32.658 32.081 0.577 RESID 6 (K): H 8.395 8.395 8.480 -0.085 RESID 7 (D): N 116.710 116.710 119.544 -2.834 RESID 7 (D): HA 4.364 4.364 4.497 -0.133 RESID 7 (D): C 179.180 179.180 178.729 0.451 RESID 7 (D): CA 57.410 57.410 57.194 0.216 RESID 7 (D): CB 40.875 40.875 40.422 0.453 RESID 7 (D): H 7.415 7.415 8.066 -0.651 RESID 8 (I): N 120.990 120.990 120.790 0.200 RESID 8 (I): HA 3.277 3.277 3.594 -0.317 RESID 8 (I): C 177.537 177.537 177.763 -0.226 RESID 8 (I): CA 64.560 64.560 64.904 -0.344 RESID 8 (I): CB 37.069 37.069 37.532 -0.463 RESID 8 (I): H 7.302 7.302 7.289 0.013 RESID 9 (D): N 120.214 120.214 120.136 0.078 RESID 9 (D): HA 4.207 4.207 4.350 -0.143 RESID 9 (D): C 178.564 178.564 178.107 0.457 RESID 9 (D): CA 58.008 58.008 57.726 0.282 RESID 9 (D): CB 41.882 41.882 41.041 0.841 RESID 9 (D): H 7.884 7.884 8.115 -0.231 RESID 10 (D): N 117.314 117.314 119.071 -1.757 RESID 10 (D): HA 4.324 4.324 4.405 -0.081 RESID 10 (D): C 179.340 179.340 178.359 0.981 RESID 10 (D): CA 57.186 57.186 57.346 -0.160 RESID 10 (D): CB 39.913 39.913 41.017 -1.103 RESID 10 (D): H 8.856 8.856 7.917 0.939 RESID 11 (T): N 119.032 119.032 116.543 2.489 RESID 11 (T): HA 4.061 4.061 3.993 0.068 RESID 11 (T): C 175.574 175.574 176.543 -0.969 RESID 11 (T): CA 67.210 67.210 66.831 0.379 RESID 11 (T): CB 68.319 68.319 69.014 -0.696 RESID 11 (T): H 7.670 7.670 7.429 0.241 RESID 12 (I): N 122.228 122.228 121.508 0.720 RESID 12 (I): HA 3.639 3.639 3.711 -0.072 RESID 12 (I): C 177.455 177.455 177.627 -0.172 RESID 12 (I): CA 64.909 64.909 64.794 0.115 RESID 12 (I): CB 37.578 37.578 37.172 0.406 RESID 12 (I): H 8.303 8.303 8.500 -0.197 RESID 13 (K): N 114.462 114.462 116.567 -2.105 RESID 13 (K): HA 4.134 4.134 4.267 -0.133 RESID 13 (K): C 177.547 177.547 177.898 -0.351 RESID 13 (K): CA 58.400 58.400 57.672 0.728 RESID 13 (K): CB 33.006 33.006 32.591 0.415 RESID 13 (K): H 7.709 7.709 8.041 -0.332 RESID 14 (S): N 112.642 112.642 114.188 -1.546 RESID 14 (S): HA 4.551 4.551 4.406 0.145 RESID 14 (S): C 174.532 174.532 174.893 -0.361 RESID 14 (S): CA 59.744 59.744 59.817 -0.073 RESID 14 (S): CB 65.009 65.009 64.199 0.810 RESID 14 (S): H 7.749 7.749 7.802 -0.053 RESID 15 (E): N 121.266 121.266 121.329 -0.063 RESID 15 (E): HA 4.564 4.564 4.359 0.205 RESID 15 (E): C 176.789 176.789 176.432 0.357 RESID 15 (E): CA 54.445 54.445 56.058 -1.613 RESID 15 (E): CB 30.326 30.326 31.015 -0.689 RESID 15 (E): H 8.101 8.101 7.958 0.143 RESID 16 (D): N 122.253 122.253 120.035 2.218 RESID 16 (D): HA 4.340 4.340 4.732 -0.392 RESID 16 (D): C 176.469 176.469 175.815 0.654 RESID 16 (D): CA 58.759 58.759 56.361 2.398 RESID 16 (D): CB 40.818 40.818 42.278 -1.460 RESID 16 (D): H 8.685 8.685 8.768 -0.083 RESID 17 (V): N 118.536 118.536 118.227 0.309 RESID 17 (V): HA 4.915 4.915 4.886 0.029 RESID 17 (V): C 174.452 174.452 174.000 0.452 RESID 17 (V): CA 61.903 61.903 61.092 0.811 RESID 17 (V): CB 34.377 34.377 34.931 -0.554 RESID 17 (V): H 8.547 8.547 7.761 0.786 RESID 18 (V): N 125.917 125.917 126.570 -0.653 RESID 18 (V): HA 5.255 5.255 5.301 -0.046 RESID 18 (V): C 174.158 174.158 174.631 -0.473 RESID 18 (V): CA 60.102 60.102 60.478 -0.376 RESID 18 (V): CB 36.055 36.055 35.815 0.241 RESID 18 (V): H 8.755 8.755 9.073 -0.318 RESID 19 (T): N 120.107 120.107 119.706 0.401 RESID 19 (T): HA 5.795 5.795 5.261 0.534 RESID 19 (T): C 171.126 171.126 172.615 -1.489 RESID 19 (T): CA 58.118 58.118 59.972 -1.854 RESID 19 (T): CB 72.547 72.547 71.528 1.018 RESID 19 (T): H 8.938 8.938 8.707 0.231 RESID 20 (F): N 125.287 125.287 125.224 0.063 RESID 20 (F): HA 5.504 5.504 5.545 -0.041 RESID 20 (F): C 175.200 175.200 175.185 0.015 RESID 20 (F): CA 56.498 56.498 56.878 -0.380 RESID 20 (F): CB 41.661 41.661 41.046 0.615 RESID 20 (F): H 8.230 8.230 8.811 -0.581 RESID 21 (I): N 114.660 114.660 116.800 -2.140 RESID 21 (I): HA 4.812 4.812 4.902 -0.090 RESID 21 (I): C 173.918 173.918 174.409 -0.491 RESID 21 (I): CA 59.363 59.363 59.252 0.112 RESID 21 (I): CB 43.820 43.820 42.734 1.086 RESID 21 (I): H 9.042 9.042 9.423 -0.381 RESID 22 (K): N 117.197 117.197 123.720 -6.523 RESID 22 (K): HA 4.603 4.603 4.480 0.123 RESID 22 (K): C 175.935 175.935 175.801 0.134 RESID 22 (K): CA 56.698 56.698 56.111 0.587 RESID 22 (K): CB 33.193 33.193 31.261 1.932 RESID 22 (K): H 8.581 8.581 8.692 -0.111 RESID 23 (G): N 117.108 117.108 108.450 8.658 RESID 23 (G): C 170.793 170.793 172.462 -1.669 RESID 23 (G): CA 44.637 44.637 44.732 -0.095 RESID 23 (G): H 9.178 9.178 7.740 1.438 RESID 24 (L): N 117.859 117.859 120.857 -2.998 RESID 24 (L): HA 4.860 4.860 4.596 0.264 RESID 24 (L): C 176.709 176.709 176.390 0.319 RESID 24 (L): CA 51.950 51.950 53.584 -1.633 RESID 24 (L): CB 43.008 43.008 41.551 1.456 RESID 24 (L): H 7.162 7.162 7.944 -0.782 RESID 25 (P): HA 3.953 3.953 4.463 -0.510 RESID 25 (P): C 177.190 177.190 177.555 -0.365 RESID 25 (P): CA 66.322 66.322 65.014 1.308 RESID 25 (P): CB 31.724 31.724 32.246 -0.522 RESID 26 (E): N 111.260 111.260 117.662 -6.402 RESID 26 (E): HA 4.205 4.205 4.179 0.026 RESID 26 (E): C 176.429 176.429 176.625 -0.196 RESID 26 (E): CA 56.743 56.743 57.823 -1.080 RESID 26 (E): CB 28.698 28.698 29.325 -0.627 RESID 26 (E): H 8.807 8.807 8.302 0.505 RESID 27 (A): N 122.547 122.547 123.195 -0.648 RESID 27 (A): HA 4.587 4.587 4.627 -0.040 RESID 27 (A): C 172.342 172.342 174.955 -2.613 RESID 27 (A): CA 50.884 50.884 49.901 0.983 RESID 27 (A): CB 18.695 18.695 18.831 -0.136 RESID 27 (A): H 7.856 7.856 7.742 0.114 RESID 28 (P): HA 4.642 4.642 4.653 -0.011 RESID 28 (P): C 178.512 178.512 176.235 2.277 RESID 28 (P): CA 63.106 63.106 62.932 0.174 RESID 28 (P): CB 32.065 32.065 32.689 -0.624 RESID 29 (M): N 119.426 119.426 118.774 0.652 RESID 29 (M): HA 4.758 4.758 4.565 0.193 RESID 29 (M): C 175.374 175.374 176.350 -0.976 RESID 29 (M): CA 54.594 54.594 55.684 -1.089 RESID 29 (M): CB 33.036 33.036 33.269 -0.233 RESID 29 (M): H 8.828 8.828 8.849 -0.021 RESID 30 (C): N 116.089 116.089 118.388 -2.299 RESID 30 (C): HA 4.852 4.852 4.662 0.190 RESID 30 (C): C 176.028 176.028 174.556 1.472 RESID 30 (C): CA 58.725 58.725 58.346 0.379 RESID 30 (C): CB 33.259 33.259 31.254 2.005 RESID 30 (C): H 7.455 7.455 7.589 -0.134 RESID 31 (A): HA 4.080 4.080 4.175 -0.095 RESID 31 (A): C 180.222 180.222 178.488 1.734 RESID 31 (A): CA 54.694 54.694 54.903 -0.209 RESID 31 (A): CB 18.681 18.681 18.720 -0.039 RESID 32 (Y): N 121.972 121.972 117.105 4.867 RESID 32 (Y): HA 4.333 4.333 4.243 0.090 RESID 32 (Y): C 178.673 178.673 178.147 0.526 RESID 32 (Y): CA 59.929 59.929 61.101 -1.172 RESID 32 (Y): CB 37.037 37.037 37.523 -0.486 RESID 32 (Y): H 8.846 8.846 8.472 0.374 RESID 33 (S): N 125.375 125.375 115.512 9.863 RESID 33 (S): HA 4.013 4.013 4.231 -0.218 RESID 33 (S): C 174.906 174.906 176.198 -1.292 RESID 33 (S): CA 64.417 64.417 62.630 1.787 RESID 33 (S): CB 62.687 62.687 62.615 0.072 RESID 33 (S): H 10.272 10.272 7.777 2.495 RESID 34 (K): N 121.216 121.216 122.739 -1.523 RESID 34 (K): HA 3.853 3.853 3.973 -0.120 RESID 34 (K): C 177.083 177.083 178.762 -1.679 RESID 34 (K): CA 59.663 59.663 59.053 0.610 RESID 34 (K): CB 32.150 32.150 32.281 -0.131 RESID 34 (K): H 8.024 8.024 8.187 -0.163 RESID 35 (R): N 117.269 117.269 119.160 -1.891 RESID 35 (R): HA 4.149 4.149 4.096 0.053 RESID 35 (R): C 178.058 178.058 178.704 -0.646 RESID 35 (R): CA 58.976 58.976 58.291 0.685 RESID 35 (R): CB 29.712 29.712 29.665 0.047 RESID 35 (R): H 7.559 7.559 8.203 -0.644 RESID 36 (M): N 117.954 117.954 120.176 -2.222 RESID 36 (M): HA 4.068 4.068 4.158 -0.090 RESID 36 (M): C 176.963 176.963 177.825 -0.862 RESID 36 (M): CA 58.195 58.195 58.151 0.044 RESID 36 (M): CB 31.742 31.742 32.286 -0.544 RESID 36 (M): H 8.027 8.027 8.261 -0.234 RESID 37 (I): N 118.650 118.650 118.815 -0.165 RESID 37 (I): HA 3.520 3.520 3.487 0.033 RESID 37 (I): C 177.631 177.631 178.103 -0.472 RESID 37 (I): CA 61.873 61.873 63.760 -1.887 RESID 37 (I): CB 35.172 35.172 36.246 -1.074 RESID 37 (I): H 7.825 7.825 7.915 -0.090 RESID 38 (D): N 119.229 119.229 120.823 -1.594 RESID 38 (D): HA 4.330 4.330 4.380 -0.050 RESID 38 (D): C 180.208 180.208 178.884 1.324 RESID 38 (D): CA 57.530 57.530 57.682 -0.152 RESID 38 (D): CB 39.970 39.970 40.803 -0.833 RESID 38 (D): H 8.629 8.629 8.202 0.427 RESID 39 (V): N 121.475 121.475 120.038 1.437 RESID 39 (V): HA 3.575 3.575 3.665 -0.090 RESID 39 (V): C 177.056 177.056 178.221 -1.165 RESID 39 (V): CA 66.810 66.810 66.460 0.350 RESID 39 (V): CB 31.495 31.495 31.480 0.015 RESID 39 (V): H 7.879 7.879 7.874 0.005 RESID 40 (L): N 118.145 118.145 119.087 -0.942 RESID 40 (L): HA 3.774 3.774 3.923 -0.149 RESID 40 (L): C 179.794 179.794 179.084 0.710 RESID 40 (L): CA 58.164 58.164 58.147 0.017 RESID 40 (L): CB 40.597 40.597 41.244 -0.647 RESID 40 (L): H 7.574 7.574 7.686 -0.112 RESID 41 (E): N 116.305 116.305 119.232 -2.927 RESID 41 (E): HA 4.297 4.297 4.220 0.077 RESID 41 (E): C 181.117 181.117 179.621 1.496 RESID 41 (E): CA 58.552 58.552 59.095 -0.543 RESID 41 (E): CB 29.121 29.121 29.570 -0.449 RESID 41 (E): H 8.871 8.871 8.651 0.220 RESID 42 (A): N 124.797 124.797 122.033 2.764 RESID 42 (A): HA 4.165 4.165 4.212 -0.047 RESID 42 (A): C 180.275 180.275 178.903 1.372 RESID 42 (A): CA 54.980 54.980 54.368 0.612 RESID 42 (A): CB 17.659 17.659 18.542 -0.883 RESID 42 (A): H 8.285 8.285 8.514 -0.229 RESID 43 (L): N 115.767 115.767 115.532 0.235 RESID 43 (L): HA 4.249 4.249 4.428 -0.179 RESID 43 (L): C 177.177 177.177 176.614 0.563 RESID 43 (L): CA 55.406 55.406 54.163 1.243 RESID 43 (L): CB 43.483 43.483 42.274 1.209 RESID 43 (L): H 7.528 7.528 7.679 -0.151 RESID 44 (G): N 108.593 108.593 107.172 1.421 RESID 44 (G): C 175.011 175.011 174.691 0.320 RESID 44 (G): CA 46.341 46.341 45.375 0.966 RESID 44 (G): H 7.927 7.927 7.625 0.302 RESID 45 (L): N 117.269 117.269 118.218 -0.949 RESID 45 (L): HA 4.452 4.452 4.733 -0.281 RESID 45 (L): C 176.976 176.976 176.907 0.069 RESID 45 (L): CA 54.400 54.400 53.679 0.721 RESID 45 (L): CB 42.716 42.716 43.053 -0.337 RESID 45 (L): H 7.482 7.482 7.918 -0.436 RESID 46 (E): N 121.177 121.177 121.262 -0.085 RESID 46 (E): HA 4.463 4.463 4.451 0.012 RESID 46 (E): C 176.135 176.135 175.242 0.893 RESID 46 (E): CA 55.524 55.524 55.459 0.065 RESID 46 (E): CB 30.233 30.233 30.687 -0.454 RESID 46 (E): H 8.250 8.250 8.691 -0.441 RESID 47 (Y): N 119.617 119.617 119.778 -0.161 RESID 47 (Y): HA 5.298 5.298 5.292 0.006 RESID 47 (Y): C 173.798 173.798 174.663 -0.865 RESID 47 (Y): CA 55.824 55.824 55.341 0.483 RESID 47 (Y): CB 41.071 41.071 40.109 0.961 RESID 47 (Y): H 7.874 7.874 7.789 0.085 RESID 48 (T): N 117.577 117.577 118.072 -0.495 RESID 48 (T): HA 4.266 4.266 4.511 -0.245 RESID 48 (T): C 171.941 171.941 173.007 -1.066 RESID 48 (T): CA 62.299 62.299 61.584 0.715 RESID 48 (T): CB 70.899 70.899 70.657 0.242 RESID 48 (T): H 8.549 8.549 8.574 -0.025 RESID 49 (S): N 121.488 121.488 121.158 0.330 RESID 49 (S): HA 5.516 5.516 5.010 0.506 RESID 49 (S): C 173.691 173.691 173.411 0.280 RESID 49 (S): CA 55.758 55.758 57.038 -1.280 RESID 49 (S): CB 66.386 66.386 64.490 1.896 RESID 49 (S): H 8.536 8.536 8.525 0.011 RESID 50 (F): N 124.791 124.791 124.915 -0.124 RESID 50 (F): HA 4.715 4.715 4.633 0.082 RESID 50 (F): C 173.608 173.608 174.192 -0.584 RESID 50 (F): CA 57.339 57.339 56.981 0.358 RESID 50 (F): CB 43.529 43.529 41.685 1.844 RESID 50 (F): H 8.627 8.627 9.140 -0.513 RESID 51 (D): N 120.606 120.606 125.258 -4.652 RESID 51 (D): HA 5.370 5.370 5.374 -0.004 RESID 51 (D): C 178.779 178.779 177.715 1.064 RESID 51 (D): CA 52.234 52.234 53.197 -0.963 RESID 51 (D): CB 42.175 42.175 41.316 0.860 RESID 51 (D): H 8.415 8.415 8.826 -0.411 RESID 52 (V): N 119.623 119.623 117.600 2.023 RESID 52 (V): HA 4.106 4.106 4.208 -0.102 RESID 52 (V): C 176.682 176.682 177.170 -0.488 RESID 52 (V): CA 63.327 63.327 64.637 -1.310 RESID 52 (V): CB 31.774 31.774 32.409 -0.635 RESID 52 (V): H 9.307 9.307 8.427 0.880 RESID 53 (L): N 118.392 118.392 120.591 -2.199 RESID 53 (L): HA 4.258 4.258 4.328 -0.070 RESID 53 (L): C 179.153 179.153 177.639 1.514 RESID 53 (L): CA 55.763 55.763 56.303 -0.540 RESID 53 (L): CB 41.035 41.035 41.390 -0.355 RESID 53 (L): H 9.008 9.008 8.381 0.627 RESID 54 (A): N 119.577 119.577 120.303 -0.726 RESID 54 (A): HA 4.240 4.240 4.431 -0.191 RESID 54 (A): C 177.657 177.657 176.663 0.994 RESID 54 (A): CA 53.388 53.388 52.465 0.923 RESID 54 (A): CB 20.119 20.119 20.269 -0.150 RESID 54 (A): H 7.304 7.304 7.846 -0.542 RESID 55 (H): N 114.383 114.383 117.349 -2.966 RESID 55 (H): HA 5.124 5.124 4.801 0.323 RESID 55 (H): C 174.238 174.238 172.662 1.576 RESID 55 (H): CA 54.094 54.094 54.567 -0.473 RESID 55 (H): CB 33.789 33.789 32.194 1.595 RESID 55 (H): H 6.894 6.894 7.692 -0.798 RESID 56 (P): HA 4.326 4.326 4.206 0.120 RESID 56 (P): CA 65.262 65.262 65.205 0.057 RESID 56 (P): CB 32.041 32.041 32.145 -0.104 RESID 57 (V): HA 3.987 3.987 3.702 0.285 RESID 57 (V): C 177.804 177.804 177.823 -0.019 RESID 57 (V): CA 65.327 65.327 65.725 -0.398 RESID 57 (V): CB 31.221 31.221 31.755 -0.534 RESID 57 (V): H 9.778 9.778 7.543 2.235 RESID 58 (V): N 120.641 120.641 119.433 1.208 RESID 58 (V): HA 3.532 3.532 3.688 -0.156 RESID 58 (V): C 177.270 177.270 177.356 -0.086 RESID 58 (V): CA 65.910 65.910 66.415 -0.505 RESID 58 (V): CB 31.422 31.422 31.792 -0.370 RESID 58 (V): H 7.540 7.540 7.775 -0.235 RESID 59 (R): N 118.263 118.263 118.868 -0.605 RESID 59 (R): HA 3.914 3.914 4.091 -0.177 RESID 59 (R): C 178.579 178.579 178.196 0.383 RESID 59 (R): CA 59.979 59.979 59.034 0.945 RESID 59 (R): CB 29.952 29.952 29.729 0.223 RESID 59 (R): H 7.536 7.536 7.714 -0.178 RESID 60 (S): N 113.091 113.091 115.295 -2.204 RESID 60 (S): HA 4.161 4.161 4.216 -0.055 RESID 60 (S): C 175.761 175.761 175.867 -0.106 RESID 60 (S): CA 61.435 61.435 60.785 0.650 RESID 60 (S): CB 62.721 62.721 63.323 -0.602 RESID 60 (S): H 8.204 8.204 8.168 0.036 RESID 61 (Y): N 123.436 123.436 123.084 0.352 RESID 61 (Y): HA 3.882 3.882 4.057 -0.175 RESID 61 (Y): C 177.731 177.731 177.141 0.590 RESID 61 (Y): CA 62.028 62.028 61.801 0.227 RESID 61 (Y): CB 39.155 39.155 38.384 0.771 RESID 61 (Y): H 8.024 8.024 8.102 -0.078 RESID 62 (V): N 115.253 115.253 113.696 1.557 RESID 62 (V): HA 3.529 3.529 3.770 -0.241 RESID 62 (V): C 176.990 176.990 177.456 -0.466 RESID 62 (V): CA 65.224 65.224 64.575 0.649 RESID 62 (V): CB 31.436 31.436 30.579 0.857 RESID 62 (V): H 7.754 7.754 7.436 0.318 RESID 63 (K): N 117.543 117.543 120.445 -2.902 RESID 63 (K): HA 4.029 4.029 4.178 -0.149 RESID 63 (K): C 177.549 177.549 178.956 -1.407 RESID 63 (K): CA 58.327 58.327 58.584 -0.257 RESID 63 (K): CB 32.761 32.761 32.623 0.138 RESID 63 (K): H 7.367 7.367 7.538 -0.171 RESID 64 (E): N 116.093 116.093 116.957 -0.864 RESID 64 (E): HA 4.114 4.114 4.212 -0.098 RESID 64 (E): C 177.547 177.547 177.954 -0.407 RESID 64 (E): CA 57.505 57.505 58.653 -1.148 RESID 64 (E): CB 30.377 30.377 30.836 -0.459 RESID 64 (E): H 7.701 7.701 8.323 -0.622 RESID 65 (V): N 116.739 116.739 117.002 -0.263 RESID 65 (V): HA 3.835 3.835 3.965 -0.130 RESID 65 (V): C 176.335 176.335 176.780 -0.445 RESID 65 (V): CA 63.496 63.496 62.886 0.610 RESID 65 (V): CB 32.243 32.243 32.629 -0.386 RESID 65 (V): H 7.608 7.608 7.845 -0.237 RESID 66 (S): N 114.353 114.353 115.344 -0.991 RESID 66 (S): HA 4.230 4.230 4.287 -0.057 RESID 66 (S): C 174.345 174.345 174.879 -0.534 RESID 66 (S): CA 58.038 58.038 59.739 -1.701 RESID 66 (S): CB 63.898 63.898 63.715 0.183 RESID 66 (S): H 7.526 7.526 7.562 -0.036 RESID 67 (E): N 121.681 121.681 116.020 5.661 RESID 67 (E): HA 3.865 3.865 4.036 -0.171 RESID 67 (E): C 175.748 175.748 175.295 0.453 RESID 67 (E): CA 57.845 57.845 57.615 0.230 RESID 67 (E): CB 29.380 29.380 27.933 1.447 RESID 67 (E): H 7.966 7.966 7.964 0.002 RESID 68 (W): N 119.264 119.264 120.787 -1.523 RESID 68 (W): HA 4.935 4.935 4.645 0.290 RESID 68 (W): CA 53.856 53.856 55.160 -1.304 RESID 68 (W): CB 30.717 30.717 29.740 0.977 RESID 68 (W): H 7.633 7.633 7.792 -0.159 RESID 69 (P): HA 4.442 4.442 4.330 0.112 RESID 69 (P): C 176.375 176.375 176.025 0.350 RESID 69 (P): CA 63.567 63.567 64.059 -0.492 RESID 69 (P): CB 31.513 31.513 31.648 -0.135 RESID 70 (T): N 114.312 114.312 115.986 -1.674 RESID 70 (T): HA 4.344 4.344 4.257 0.087 RESID 70 (T): C 172.275 172.275 173.951 -1.676 RESID 70 (T): CA 61.465 61.465 63.038 -1.573 RESID 70 (T): CB 70.433 70.433 69.579 0.854 RESID 70 (T): H 7.162 7.162 7.607 -0.445 RESID 71 (I): N 123.770 123.770 123.538 0.232 RESID 71 (I): HA 4.502 4.502 4.530 -0.028 RESID 71 (I): C 175.106 175.106 174.938 0.168 RESID 71 (I): CA 55.755 55.755 57.447 -1.692 RESID 71 (I): CB 40.077 40.077 39.906 0.171 RESID 71 (I): H 8.398 8.398 8.199 0.199 RESID 72 (P): HA 5.558 5.558 4.887 0.671 RESID 72 (P): C 175.507 175.507 175.545 -0.038 RESID 72 (P): CA 62.438 62.438 62.487 -0.049 RESID 72 (P): CB 37.656 37.656 33.166 4.490 RESID 73 (Q): N 112.013 112.013 116.297 -4.284 RESID 73 (Q): HA 5.092 5.092 5.427 -0.335 RESID 73 (Q): C 174.559 174.559 174.887 -0.328 RESID 73 (Q): CA 55.529 55.529 54.984 0.545 RESID 73 (Q): CB 34.440 34.440 33.740 0.700 RESID 73 (Q): H 8.521 8.521 8.517 0.004 RESID 74 (L): N 124.684 124.684 122.351 2.333 RESID 74 (L): HA 5.332 5.332 5.297 0.035 RESID 74 (L): C 172.761 172.761 174.508 -1.747 RESID 74 (L): CA 54.555 54.555 53.931 0.624 RESID 74 (L): CB 47.043 47.043 46.231 0.812 RESID 74 (L): H 8.266 8.266 8.796 -0.530 RESID 75 (F): N 126.827 126.827 123.850 2.977 RESID 75 (F): HA 5.243 5.243 5.464 -0.221 RESID 75 (F): C 174.813 174.813 174.626 0.187 RESID 75 (F): CA 57.068 57.068 56.514 0.555 RESID 75 (F): CB 42.649 42.649 43.655 -1.006 RESID 75 (F): H 9.692 9.692 9.441 0.251 RESID 76 (I): N 118.421 118.421 121.989 -3.568 RESID 76 (I): HA 5.103 5.103 4.948 0.155 RESID 76 (I): C 176.242 176.242 176.439 -0.197 RESID 76 (I): CA 59.193 59.193 59.211 -0.018 RESID 76 (I): CB 40.525 40.525 40.229 0.296 RESID 76 (I): H 8.612 8.612 9.138 -0.526 RESID 77 (K): N 129.856 129.856 125.325 4.531 RESID 77 (K): HA 4.192 4.192 3.920 0.272 RESID 77 (K): C 175.887 175.887 175.937 -0.050 RESID 77 (K): CA 56.601 56.601 57.211 -0.610 RESID 77 (K): CB 30.599 30.599 29.496 1.103 RESID 77 (K): H 10.357 10.357 9.275 1.082 RESID 78 (A): N 114.323 114.323 114.607 -0.284 RESID 78 (A): HA 3.838 3.838 4.250 -0.412 RESID 78 (A): C 175.949 175.949 176.734 -0.785 RESID 78 (A): CA 53.518 53.518 53.186 0.332 RESID 78 (A): CB 18.235 18.235 18.004 0.231 RESID 78 (A): H 9.554 9.554 8.549 1.005 RESID 79 (E): N 120.498 120.498 118.143 2.355 RESID 79 (E): HA 4.764 4.764 4.859 -0.095 RESID 79 (E): C 175.200 175.200 174.544 0.656 RESID 79 (E): CA 54.771 54.771 54.448 0.323 RESID 79 (E): CB 32.002 32.002 32.921 -0.919 RESID 79 (E): H 8.219 8.219 7.842 0.377 RESID 80 (F): N 125.962 125.962 124.263 1.699 RESID 80 (F): HA 3.392 3.392 3.376 0.016 RESID 80 (F): C 175.280 175.280 174.823 0.457 RESID 80 (F): CA 58.259 58.259 58.462 -0.203 RESID 80 (F): CB 38.548 38.548 39.001 -0.453 RESID 80 (F): H 8.935 8.935 8.591 0.344 RESID 81 (V): N 128.637 128.637 123.926 4.711 RESID 81 (V): HA 3.769 3.769 3.896 -0.127 RESID 81 (V): C 174.733 174.733 174.635 0.098 RESID 81 (V): CA 63.039 63.039 61.256 1.783 RESID 81 (V): CB 32.638 32.638 33.806 -1.168 RESID 81 (V): H 8.288 8.288 8.018 0.270 RESID 82 (G): N 100.310 100.310 105.089 -4.779 RESID 82 (G): C 172.515 172.515 172.024 0.491 RESID 82 (G): CA 45.220 45.220 43.952 1.268 RESID 82 (G): H 5.816 5.816 5.984 -0.168 RESID 83 (G): N 104.342 104.342 105.824 -1.482 RESID 83 (G): C 173.758 173.758 174.869 -1.111 RESID 83 (G): CA 43.823 43.823 43.491 0.332 RESID 83 (G): H 7.401 7.401 8.273 -0.872 RESID 84 (L): N 118.350 118.350 121.483 -3.133 RESID 84 (L): HA 3.781 3.781 4.177 -0.396 RESID 84 (L): C 178.245 178.245 178.495 -0.250 RESID 84 (L): CA 58.254 58.254 57.899 0.355 RESID 84 (L): CB 42.602 42.602 41.744 0.858 RESID 84 (L): H 8.807 8.807 8.241 0.566 RESID 85 (D): N 118.373 118.373 117.873 0.500 RESID 85 (D): HA 4.266 4.266 4.389 -0.123 RESID 85 (D): C 178.296 178.296 178.496 -0.200 RESID 85 (D): CA 57.612 57.612 57.632 -0.020 RESID 85 (D): CB 39.499 39.499 40.463 -0.964 RESID 85 (D): H 8.697 8.697 8.552 0.145 RESID 86 (I): N 120.495 120.495 118.748 1.747 RESID 86 (I): HA 3.846 3.846 4.067 -0.221 RESID 86 (I): C 177.657 177.657 177.712 -0.055 RESID 86 (I): CA 62.858 62.858 61.954 0.904 RESID 86 (I): CB 37.513 37.513 37.385 0.128 RESID 86 (I): H 7.605 7.605 7.546 0.059 RESID 87 (V): N 120.596 120.596 118.135 2.461 RESID 87 (V): HA 3.307 3.307 3.607 -0.300 RESID 87 (V): C 177.629 177.629 177.645 -0.016 RESID 87 (V): CA 67.711 67.711 66.734 0.977 RESID 87 (V): CB 31.665 31.665 31.177 0.488 RESID 87 (V): H 7.934 7.934 7.933 0.001 RESID 88 (T): N 112.971 112.971 113.220 -0.249 RESID 88 (T): HA 3.822 3.822 4.063 -0.241 RESID 88 (T): C 176.896 176.896 176.403 0.493 RESID 88 (T): CA 66.898 66.898 65.990 0.908 RESID 88 (T): CB 68.370 68.370 68.467 -0.097 RESID 88 (T): H 8.719 8.719 7.727 0.992 RESID 89 (K): N 123.633 123.633 122.472 1.161 RESID 89 (K): HA 4.149 4.149 4.123 0.026 RESID 89 (K): C 179.648 179.648 179.302 0.346 RESID 89 (K): CA 59.626 59.626 59.054 0.572 RESID 89 (K): CB 32.088 32.088 31.514 0.575 RESID 89 (K): H 7.568 7.568 7.371 0.197 RESID 90 (M): N 118.147 118.147 117.964 0.183 RESID 90 (M): HA 4.333 4.333 4.190 0.143 RESID 90 (M): C 179.634 179.634 178.942 0.692 RESID 90 (M): CA 58.590 58.590 58.910 -0.320 RESID 90 (M): CB 34.033 34.033 32.443 1.590 RESID 90 (M): H 8.520 8.520 8.389 0.131 RESID 91 (L): N 124.789 124.789 122.316 2.473 RESID 91 (L): HA 4.200 4.200 3.933 0.267 RESID 91 (L): C 179.696 179.696 178.914 0.782 RESID 91 (L): CA 58.081 58.081 58.197 -0.116 RESID 91 (L): CB 41.861 41.861 41.863 -0.002 RESID 91 (L): H 8.792 8.792 8.232 0.560 RESID 92 (E): N 118.965 118.965 119.595 -0.630 RESID 92 (E): HA 4.017 4.017 3.988 0.029 RESID 92 (E): C 178.352 178.352 178.907 -0.555 RESID 92 (E): CA 59.078 59.078 59.401 -0.323 RESID 92 (E): CB 29.691 29.691 29.711 -0.020 RESID 92 (E): H 7.999 7.999 8.531 -0.532 RESID 93 (S): N 111.381 111.381 112.174 -0.793 RESID 93 (S): HA 4.406 4.406 4.454 -0.048 RESID 93 (S): C 175.948 175.948 174.969 0.979 RESID 93 (S): CA 59.192 59.192 58.709 0.483 RESID 93 (S): CB 64.227 64.227 63.517 0.710 RESID 93 (S): H 8.270 8.270 7.964 0.306 RESID 94 (G): N 109.172 109.172 109.948 -0.776 RESID 94 (G): C 174.906 174.906 175.104 -0.198 RESID 94 (G): CA 45.383 45.383 46.520 -1.137 RESID 94 (G): H 7.406 7.406 8.212 -0.806 RESID 95 (D): N 122.640 122.640 122.193 0.447 RESID 95 (D): HA 4.479 4.479 4.338 0.141 RESID 95 (D): C 178.486 178.486 177.402 1.084 RESID 95 (D): CA 57.251 57.251 57.135 0.116 RESID 95 (D): CB 41.370 41.370 40.716 0.654 RESID 95 (D): H 8.337 8.337 7.614 0.723 RESID 96 (L): N 122.329 122.329 120.031 2.298 RESID 96 (L): HA 4.081 4.081 4.134 -0.053 RESID 96 (L): C 177.070 177.070 178.226 -1.156 RESID 96 (L): CA 57.960 57.960 58.249 -0.289 RESID 96 (L): CB 40.902 40.902 41.569 -0.667 RESID 96 (L): H 7.992 7.992 8.166 -0.174 RESID 97 (K): N 118.159 118.159 118.312 -0.153 RESID 97 (K): HA 3.921 3.921 3.912 0.009 RESID 97 (K): C 178.245 178.245 178.862 -0.617 RESID 97 (K): CA 60.100 60.100 59.761 0.339 RESID 97 (K): CB 31.928 31.928 32.001 -0.073 RESID 97 (K): H 8.254 8.254 7.642 0.612 RESID 98 (K): N 117.677 117.677 119.877 -2.200 RESID 98 (K): HA 3.937 3.937 4.005 -0.068 RESID 98 (K): C 177.471 177.471 178.518 -1.047 RESID 98 (K): CA 59.930 59.930 59.497 0.433 RESID 98 (K): CB 32.740 32.740 32.395 0.346 RESID 98 (K): H 7.388 7.388 8.190 -0.802 RESID 99 (M): N 119.426 119.426 118.732 0.694 RESID 99 (M): HA 4.138 4.138 4.164 -0.026 RESID 99 (M): C 178.018 178.018 178.463 -0.445 RESID 99 (M): CA 59.151 59.151 58.955 0.196 RESID 99 (M): CB 32.550 32.550 32.571 -0.021 RESID 99 (M): H 7.934 7.934 7.865 0.069 RESID 100 (L): N 118.006 118.006 118.834 -0.828 RESID 100 (L): HA 3.791 3.791 3.897 -0.106 RESID 100 (L): C 178.592 178.592 178.791 -0.199 RESID 100 (L): CA 58.602 58.602 58.102 0.500 RESID 100 (L): CB 40.700 40.700 41.342 -0.642 RESID 100 (L): H 8.131 8.131 7.707 0.424 RESID 101 (R): N 118.551 118.551 118.082 0.469 RESID 101 (R): HA 4.126 4.126 4.035 0.091 RESID 101 (R): C 181.117 181.117 178.444 2.673 RESID 101 (R): CA 59.277 59.277 58.848 0.429 RESID 101 (R): CB 29.792 29.792 29.636 0.156 RESID 101 (R): H 8.045 8.045 7.450 0.595 RESID 102 (D): N 122.544 122.544 120.669 1.875 RESID 102 (D): HA 4.405 4.405 4.585 -0.180 RESID 102 (D): C 178.405 178.405 177.987 0.418 RESID 102 (D): CA 57.302 57.302 56.369 0.933 RESID 102 (D): CB 40.313 40.313 40.763 -0.450 RESID 102 (D): H 8.828 8.828 8.105 0.723 RESID 103 (K): N 116.177 116.177 117.159 -0.982 RESID 103 (K): HA 4.396 4.396 4.510 -0.114 RESID 103 (K): C 176.282 176.282 176.596 -0.314 RESID 103 (K): CA 55.324 55.324 54.892 0.432 RESID 103 (K): CB 32.715 32.715 32.961 -0.246 RESID 103 (K): H 7.847 7.847 7.929 -0.082 RESID 104 (G): N 108.597 108.597 107.130 1.467 RESID 104 (G): C 174.450 174.450 174.641 -0.191 RESID 104 (G): CA 46.323 46.323 45.402 0.921 RESID 104 (G): H 7.930 7.930 7.701 0.229 RESID 105 (I): N 123.232 123.232 120.905 2.327 RESID 105 (I): HA 4.109 4.109 4.276 -0.167 RESID 105 (I): C 175.374 175.374 176.500 -1.126 RESID 105 (I): CA 60.643 60.643 60.592 0.051 RESID 105 (I): CB 38.688 38.688 38.973 -0.285 RESID 105 (I): H 8.323 8.323 8.083 0.240 RESID 106 (T): N 123.522 123.522 122.553 0.969 RESID 106 (T): HA 4.155 4.155 4.285 -0.130 RESID 106 (T): C 173.223 173.223 173.401 -0.178 RESID 106 (T): CA 63.189 63.189 63.332 -0.143 RESID 106 (T): CB 69.242 69.242 68.623 0.619 RESID 106 (T): H 8.521 8.521 8.623 -0.102 RESID 107 (C): N 120.688 120.688 123.098 -2.410 RESID 107 (C): HA 4.867 4.867 5.359 -0.492 RESID 107 (C): C 173.798 173.798 173.689 0.109 RESID 107 (C): CA 56.552 56.552 56.068 0.484 RESID 107 (C): CB 30.462 30.462 31.174 -0.712 RESID 107 (C): H 8.247 8.247 8.181 0.066 RESID 108 (R): N 122.349 122.349 121.604 0.745 RESID 108 (R): HA 4.291 4.291 4.246 0.045 RESID 108 (R): C 175.547 175.547 175.626 -0.079 RESID 108 (R): CA 56.300 56.300 56.380 -0.080 RESID 108 (R): CB 31.276 31.276 30.952 0.324 RESID 108 (R): H 8.512 8.512 8.597 -0.085 RESID 109 (D): N 121.453 121.453 121.357 0.096 RESID 109 (D): HA 4.625 4.625 4.421 0.204 RESID 109 (D): C 174.973 174.973 176.343 -1.370 RESID 109 (D): CA 54.239 54.239 55.428 -1.188 RESID 109 (D): CB 40.956 40.956 40.600 0.356 RESID 109 (D): H 8.399 8.399 8.489 -0.090 N HA C CA CB H RESID 3 (M): -2.633 -0.249 -0.750 0.490 0.870 -0.159 RESID 4 (V): -2.632 -0.072 0.458 0.408 0.643 -0.338 RESID 5 (K): 0.171 -0.516 0.012 1.161 0.054 -0.100 RESID 6 (K): -0.643 0.011 -1.576 -0.389 0.577 -0.085 RESID 7 (D): -2.834 -0.133 0.451 0.216 0.453 -0.651 RESID 8 (I): 0.200 -0.317 -0.226 -0.344 -0.463 0.013 RESID 9 (D): 0.078 -0.143 0.457 0.282 0.841 -0.231 RESID 10 (D): -1.757 -0.081 0.981 -0.160 -1.103 0.939 RESID 11 (T): 2.489 0.068 -0.969 0.379 -0.696 0.241 RESID 12 (I): 0.720 -0.072 -0.172 0.115 0.406 -0.197 RESID 13 (K): -2.105 -0.133 -0.351 0.728 0.415 -0.332 RESID 14 (S): -1.546 0.145 -0.361 -0.073 0.810 -0.053 RESID 15 (E): -0.063 0.205 0.357 -1.613 -0.689 0.143 RESID 16 (D): 2.218 -0.392 0.654 2.398 -1.460 -0.083 RESID 17 (V): 0.309 0.029 0.452 0.811 -0.554 0.786 RESID 18 (V): -0.653 -0.046 -0.473 -0.376 0.241 -0.318 RESID 19 (T): 0.401 0.534 -1.489 -1.854 1.018 0.231 RESID 20 (F): 0.063 -0.041 0.015 -0.380 0.615 -0.581 RESID 21 (I): -2.140 -0.090 -0.491 0.112 1.086 -0.381 RESID 22 (K): -6.523 0.123 0.134 0.587 1.932 -0.111 RESID 23 (G): 8.658 ----- -1.669 -0.095 ----- 1.438 RESID 24 (L): -2.998 0.264 0.319 -1.633 1.456 -0.782 RESID 25 (P): ----- -0.510 -0.365 1.308 -0.522 ----- RESID 26 (E): -6.402 0.026 -0.196 -1.080 -0.627 0.505 RESID 27 (A): -0.648 -0.040 -2.613 0.983 -0.136 0.114 RESID 28 (P): ----- -0.011 2.277 0.174 -0.624 ----- RESID 29 (M): 0.652 0.193 -0.976 -1.089 -0.233 -0.021 RESID 30 (C): -2.299 0.190 1.472 0.379 2.005 -0.134 RESID 31 (A): ----- -0.095 1.734 -0.209 -0.039 ----- RESID 32 (Y): 4.867 0.090 0.526 -1.172 -0.486 0.374 RESID 33 (S): 9.863 -0.218 -1.292 1.787 0.072 2.495 RESID 34 (K): -1.523 -0.120 -1.679 0.610 -0.131 -0.163 RESID 35 (R): -1.891 0.053 -0.646 0.685 0.047 -0.644 RESID 36 (M): -2.222 -0.090 -0.862 0.044 -0.544 -0.234 RESID 37 (I): -0.165 0.033 -0.472 -1.887 -1.074 -0.090 RESID 38 (D): -1.594 -0.050 1.324 -0.152 -0.833 0.427 RESID 39 (V): 1.437 -0.090 -1.165 0.350 0.015 0.005 RESID 40 (L): -0.942 -0.149 0.710 0.017 -0.647 -0.112 RESID 41 (E): -2.927 0.077 1.496 -0.543 -0.449 0.220 RESID 42 (A): 2.764 -0.047 1.372 0.612 -0.883 -0.229 RESID 43 (L): 0.235 -0.179 0.563 1.243 1.209 -0.151 RESID 44 (G): 1.421 ----- 0.320 0.966 ----- 0.302 RESID 45 (L): -0.949 -0.281 0.069 0.721 -0.337 -0.436 RESID 46 (E): -0.085 0.012 0.893 0.065 -0.454 -0.441 RESID 47 (Y): -0.161 0.006 -0.865 0.483 0.961 0.085 RESID 48 (T): -0.495 -0.245 -1.066 0.715 0.242 -0.025 RESID 49 (S): 0.330 0.506 0.280 -1.280 1.896 0.011 RESID 50 (F): -0.124 0.082 -0.584 0.358 1.844 -0.513 RESID 51 (D): -4.652 -0.004 1.064 -0.963 0.860 -0.411 RESID 52 (V): 2.023 -0.102 -0.488 -1.310 -0.635 0.880 RESID 53 (L): -2.199 -0.070 1.514 -0.540 -0.355 0.627 RESID 54 (A): -0.726 -0.191 0.994 0.923 -0.150 -0.542 RESID 55 (H): -2.966 0.323 1.576 -0.473 1.595 -0.798 RESID 56 (P): ----- 0.120 ----- 0.057 -0.104 ----- RESID 57 (V): ----- 0.285 -0.019 -0.398 -0.534 2.235 RESID 58 (V): 1.208 -0.156 -0.086 -0.505 -0.370 -0.235 RESID 59 (R): -0.605 -0.177 0.383 0.945 0.223 -0.178 RESID 60 (S): -2.204 -0.055 -0.106 0.650 -0.602 0.036 RESID 61 (Y): 0.352 -0.175 0.590 0.227 0.771 -0.078 RESID 62 (V): 1.557 -0.241 -0.466 0.649 0.857 0.318 RESID 63 (K): -2.902 -0.149 -1.407 -0.257 0.138 -0.171 RESID 64 (E): -0.864 -0.098 -0.407 -1.148 -0.459 -0.622 RESID 65 (V): -0.263 -0.130 -0.445 0.610 -0.386 -0.237 RESID 66 (S): -0.991 -0.057 -0.534 -1.701 0.183 -0.036 RESID 67 (E): 5.661 -0.171 0.453 0.230 1.447 0.002 RESID 68 (W): -1.523 0.290 ----- -1.304 0.977 -0.159 RESID 69 (P): ----- 0.112 0.350 -0.492 -0.135 ----- RESID 70 (T): -1.674 0.087 -1.676 -1.573 0.854 -0.445 RESID 71 (I): 0.232 -0.028 0.168 -1.692 0.171 0.199 RESID 72 (P): ----- 0.671 -0.038 -0.049 4.490 ----- RESID 73 (Q): -4.284 -0.335 -0.328 0.545 0.700 0.004 RESID 74 (L): 2.333 0.035 -1.747 0.624 0.812 -0.530 RESID 75 (F): 2.977 -0.221 0.187 0.555 -1.006 0.251 RESID 76 (I): -3.568 0.155 -0.197 -0.018 0.296 -0.526 RESID 77 (K): 4.531 0.272 -0.050 -0.610 1.103 1.082 RESID 78 (A): -0.284 -0.412 -0.785 0.332 0.231 1.005 RESID 79 (E): 2.355 -0.095 0.656 0.323 -0.919 0.377 RESID 80 (F): 1.699 0.016 0.457 -0.203 -0.453 0.344 RESID 81 (V): 4.711 -0.127 0.098 1.783 -1.168 0.270 RESID 82 (G): -4.779 ----- 0.491 1.268 ----- -0.168 RESID 83 (G): -1.482 ----- -1.111 0.332 ----- -0.872 RESID 84 (L): -3.133 -0.396 -0.250 0.355 0.858 0.566 RESID 85 (D): 0.500 -0.123 -0.200 -0.020 -0.964 0.145 RESID 86 (I): 1.747 -0.221 -0.055 0.904 0.128 0.059 RESID 87 (V): 2.461 -0.300 -0.016 0.977 0.488 0.001 RESID 88 (T): -0.249 -0.241 0.493 0.908 -0.097 0.992 RESID 89 (K): 1.161 0.026 0.346 0.572 0.575 0.197 RESID 90 (M): 0.183 0.143 0.692 -0.320 1.590 0.131 RESID 91 (L): 2.473 0.267 0.782 -0.116 -0.002 0.560 RESID 92 (E): -0.630 0.029 -0.555 -0.323 -0.020 -0.532 RESID 93 (S): -0.793 -0.048 0.979 0.483 0.710 0.306 RESID 94 (G): -0.776 ----- -0.198 -1.137 ----- -0.806 RESID 95 (D): 0.447 0.141 1.084 0.116 0.654 0.723 RESID 96 (L): 2.298 -0.053 -1.156 -0.289 -0.667 -0.174 RESID 97 (K): -0.153 0.009 -0.617 0.339 -0.073 0.612 RESID 98 (K): -2.200 -0.068 -1.047 0.433 0.346 -0.802 RESID 99 (M): 0.694 -0.026 -0.445 0.196 -0.021 0.069 RESID 100 (L): -0.828 -0.106 -0.199 0.500 -0.642 0.424 RESID 101 (R): 0.469 0.091 2.673 0.429 0.156 0.595 RESID 102 (D): 1.875 -0.180 0.418 0.933 -0.450 0.723 RESID 103 (K): -0.982 -0.114 -0.314 0.432 -0.246 -0.082 RESID 104 (G): 1.467 ----- -0.191 0.921 ----- 0.229 RESID 105 (I): 2.327 -0.167 -1.126 0.051 -0.285 0.240 RESID 106 (T): 0.969 -0.130 -0.178 -0.143 0.619 -0.102 RESID 107 (C): -2.410 -0.492 0.109 0.484 -0.712 0.066 RESID 108 (R): 0.745 0.045 -0.079 -0.080 0.324 -0.085 RESID 109 (D): 0.096 0.204 -1.370 -1.188 0.356 -0.090 DATA CS_STAT_INFO N RMS: 2.564 ppm Count: 100 Average Difference: 0.106 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 114 Average Difference: 0.020 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 106 Average Difference: 0.042 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 0.824 ppm Count: 108 Average Difference: -0.070 +/- 0.825 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 102 Average Difference: -0.156 +/- 0.894 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 101 Average Difference: -0.063 +/- 0.558 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.087 0.326 RESID 2 (A): C 177.283 177.283 176.291 0.992 RESID 2 (A): CA 52.284 52.284 52.246 0.038 RESID 2 (A): CB 19.504 19.504 19.211 0.293 RESID 3 (M): N 121.052 121.052 122.099 -1.047 RESID 3 (M): HA 4.458 4.458 4.444 0.014 RESID 3 (M): C 175.185 175.185 176.151 -0.966 RESID 3 (M): CA 56.001 56.001 55.547 0.454 RESID 3 (M): CB 34.282 34.282 32.995 1.287 RESID 3 (M): H 8.313 8.313 8.235 0.078 RESID 4 (V): N 116.976 116.976 121.628 -4.652 RESID 4 (V): HA 4.642 4.642 4.687 -0.045 RESID 4 (V): C 176.976 176.976 176.801 0.175 RESID 4 (V): CA 59.752 59.752 59.479 0.273 RESID 4 (V): CB 34.878 34.878 34.061 0.817 RESID 4 (V): H 8.432 8.432 9.053 -0.621 RESID 5 (K): N 123.795 123.795 122.737 1.058 RESID 5 (K): HA 3.586 3.586 4.037 -0.451 RESID 5 (K): C 178.205 178.205 178.293 -0.088 RESID 5 (K): CA 61.062 61.062 59.992 1.071 RESID 5 (K): CB 32.223 32.223 32.020 0.203 RESID 5 (K): H 8.725 8.725 8.742 -0.017 RESID 6 (K): N 117.559 117.559 118.231 -0.672 RESID 6 (K): HA 4.074 4.074 4.085 -0.011 RESID 6 (K): C 176.976 176.976 178.107 -1.131 RESID 6 (K): CA 59.019 59.019 59.436 -0.417 RESID 6 (K): CB 32.658 32.658 32.076 0.582 RESID 6 (K): H 8.395 8.395 8.414 -0.019 RESID 7 (D): N 116.710 116.710 119.524 -2.814 RESID 7 (D): HA 4.364 4.364 4.433 -0.069 RESID 7 (D): C 179.180 179.180 178.368 0.812 RESID 7 (D): CA 57.410 57.410 57.504 -0.094 RESID 7 (D): CB 40.875 40.875 40.529 0.346 RESID 7 (D): H 7.415 7.415 8.022 -0.607 RESID 8 (I): N 120.990 120.990 119.989 1.001 RESID 8 (I): HA 3.277 3.277 3.506 -0.229 RESID 8 (I): C 177.537 177.537 177.593 -0.056 RESID 8 (I): CA 64.560 64.560 64.808 -0.248 RESID 8 (I): CB 37.069 37.069 37.317 -0.248 RESID 8 (I): H 7.302 7.302 7.185 0.117 RESID 9 (D): N 120.214 120.214 120.582 -0.368 RESID 9 (D): HA 4.207 4.207 4.386 -0.179 RESID 9 (D): C 178.564 178.564 178.487 0.077 RESID 9 (D): CA 58.008 58.008 57.456 0.552 RESID 9 (D): CB 41.882 41.882 41.081 0.800 RESID 9 (D): H 7.884 7.884 8.012 -0.128 RESID 10 (D): N 117.314 117.314 118.689 -1.375 RESID 10 (D): HA 4.324 4.324 4.513 -0.189 RESID 10 (D): C 179.340 179.340 178.584 0.756 RESID 10 (D): CA 57.186 57.186 57.251 -0.065 RESID 10 (D): CB 39.913 39.913 40.502 -0.589 RESID 10 (D): H 8.856 8.856 8.606 0.250 RESID 11 (T): N 119.032 119.032 117.248 1.784 RESID 11 (T): HA 4.061 4.061 4.098 -0.037 RESID 11 (T): C 175.574 175.574 176.322 -0.748 RESID 11 (T): CA 67.210 67.210 66.740 0.470 RESID 11 (T): CB 68.319 68.319 68.693 -0.374 RESID 11 (T): H 7.670 7.670 7.414 0.256 RESID 12 (I): N 122.228 122.228 121.209 1.019 RESID 12 (I): HA 3.639 3.639 3.737 -0.098 RESID 12 (I): C 177.455 177.455 177.532 -0.077 RESID 12 (I): CA 64.909 64.909 64.752 0.157 RESID 12 (I): CB 37.578 37.578 37.485 0.093 RESID 12 (I): H 8.303 8.303 8.459 -0.156 RESID 13 (K): N 114.462 114.462 115.650 -1.188 RESID 13 (K): HA 4.134 4.134 4.224 -0.090 RESID 13 (K): C 177.547 177.547 177.475 0.072 RESID 13 (K): CA 58.400 58.400 58.386 0.014 RESID 13 (K): CB 33.006 33.006 32.835 0.171 RESID 13 (K): H 7.709 7.709 7.915 -0.206 RESID 14 (S): N 112.642 112.642 113.278 -0.636 RESID 14 (S): HA 4.551 4.551 4.528 0.023 RESID 14 (S): C 174.532 174.532 175.337 -0.805 RESID 14 (S): CA 59.744 59.744 59.436 0.308 RESID 14 (S): CB 65.009 65.009 64.130 0.879 RESID 14 (S): H 7.749 7.749 7.658 0.091 RESID 15 (E): N 121.266 121.266 120.913 0.353 RESID 15 (E): HA 4.564 4.564 4.321 0.243 RESID 15 (E): C 176.789 176.789 176.815 -0.026 RESID 15 (E): CA 54.445 54.445 56.090 -1.645 RESID 15 (E): CB 30.326 30.326 30.801 -0.475 RESID 15 (E): H 8.101 8.101 7.928 0.173 RESID 16 (D): N 122.253 122.253 119.568 2.685 RESID 16 (D): HA 4.340 4.340 4.778 -0.438 RESID 16 (D): C 176.469 176.469 175.513 0.956 RESID 16 (D): CA 58.759 58.759 56.306 2.454 RESID 16 (D): CB 40.818 40.818 42.208 -1.390 RESID 16 (D): H 8.685 8.685 8.765 -0.080 RESID 17 (V): N 118.536 118.536 118.220 0.316 RESID 17 (V): HA 4.915 4.915 4.928 -0.013 RESID 17 (V): C 174.452 174.452 174.048 0.404 RESID 17 (V): CA 61.903 61.903 60.867 1.036 RESID 17 (V): CB 34.377 34.377 34.587 -0.210 RESID 17 (V): H 8.547 8.547 7.820 0.727 RESID 18 (V): N 125.917 125.917 127.060 -1.143 RESID 18 (V): HA 5.255 5.255 5.251 0.004 RESID 18 (V): C 174.158 174.158 174.654 -0.496 RESID 18 (V): CA 60.102 60.102 60.290 -0.188 RESID 18 (V): CB 36.055 36.055 35.697 0.358 RESID 18 (V): H 8.755 8.755 9.025 -0.270 RESID 19 (T): N 120.107 120.107 118.916 1.191 RESID 19 (T): HA 5.795 5.795 5.208 0.587 RESID 19 (T): C 171.126 171.126 172.706 -1.580 RESID 19 (T): CA 58.118 58.118 60.150 -2.032 RESID 19 (T): CB 72.547 72.547 71.692 0.855 RESID 19 (T): H 8.938 8.938 8.648 0.290 RESID 20 (F): N 125.287 125.287 126.133 -0.846 RESID 20 (F): HA 5.504 5.504 5.634 -0.130 RESID 20 (F): C 175.200 175.200 175.153 0.047 RESID 20 (F): CA 56.498 56.498 56.893 -0.395 RESID 20 (F): CB 41.661 41.661 40.924 0.737 RESID 20 (F): H 8.230 8.230 8.966 -0.736 RESID 21 (I): N 114.660 114.660 117.291 -2.631 RESID 21 (I): HA 4.812 4.812 4.877 -0.065 RESID 21 (I): C 173.918 173.918 173.930 -0.012 RESID 21 (I): CA 59.363 59.363 59.016 0.347 RESID 21 (I): CB 43.820 43.820 42.464 1.356 RESID 21 (I): H 9.042 9.042 9.434 -0.392 RESID 22 (K): N 117.197 117.197 122.371 -5.174 RESID 22 (K): HA 4.603 4.603 4.616 -0.013 RESID 22 (K): C 175.935 175.935 175.469 0.466 RESID 22 (K): CA 56.698 56.698 54.781 1.917 RESID 22 (K): CB 33.193 33.193 32.238 0.955 RESID 22 (K): H 8.581 8.581 8.483 0.098 RESID 23 (G): N 117.108 117.108 108.580 8.528 RESID 23 (G): C 170.793 170.793 172.562 -1.769 RESID 23 (G): CA 44.637 44.637 44.771 -0.134 RESID 23 (G): H 9.178 9.178 7.551 1.627 RESID 24 (L): N 117.859 117.859 121.405 -3.546 RESID 24 (L): HA 4.860 4.860 4.661 0.199 RESID 24 (L): C 176.709 176.709 176.174 0.535 RESID 24 (L): CA 51.950 51.950 53.459 -1.509 RESID 24 (L): CB 43.008 43.008 41.541 1.467 RESID 24 (L): H 7.162 7.162 7.952 -0.790 RESID 25 (P): HA 3.953 3.953 4.504 -0.551 RESID 25 (P): C 177.190 177.190 177.531 -0.341 RESID 25 (P): CA 66.322 66.322 64.974 1.348 RESID 25 (P): CB 31.724 31.724 32.338 -0.614 RESID 26 (E): N 111.260 111.260 117.205 -5.945 RESID 26 (E): HA 4.205 4.205 4.196 0.009 RESID 26 (E): C 176.429 176.429 176.465 -0.036 RESID 26 (E): CA 56.743 56.743 57.619 -0.876 RESID 26 (E): CB 28.698 28.698 29.298 -0.600 RESID 26 (E): H 8.807 8.807 8.335 0.472 RESID 27 (A): N 122.547 122.547 122.965 -0.418 RESID 27 (A): HA 4.587 4.587 4.613 -0.026 RESID 27 (A): C 172.342 172.342 174.913 -2.571 RESID 27 (A): CA 50.884 50.884 50.003 0.881 RESID 27 (A): CB 18.695 18.695 18.878 -0.183 RESID 27 (A): H 7.856 7.856 7.715 0.141 RESID 28 (P): HA 4.642 4.642 4.609 0.033 RESID 28 (P): C 178.512 178.512 176.426 2.086 RESID 28 (P): CA 63.106 63.106 62.937 0.169 RESID 28 (P): CB 32.065 32.065 32.571 -0.506 RESID 29 (M): N 119.426 119.426 119.268 0.158 RESID 29 (M): HA 4.758 4.758 4.449 0.309 RESID 29 (M): C 175.374 175.374 175.663 -0.289 RESID 29 (M): CA 54.594 54.594 56.030 -1.436 RESID 29 (M): CB 33.036 33.036 32.751 0.285 RESID 29 (M): H 8.828 8.828 8.733 0.095 RESID 30 (C): N 116.089 116.089 118.263 -2.174 RESID 30 (C): HA 4.852 4.852 4.646 0.206 RESID 30 (C): C 176.028 176.028 174.650 1.378 RESID 30 (C): CA 58.725 58.725 57.883 0.842 RESID 30 (C): CB 33.259 33.259 31.245 2.014 RESID 30 (C): H 7.455 7.455 7.480 -0.025 RESID 31 (A): HA 4.080 4.080 4.023 0.057 RESID 31 (A): C 180.222 180.222 178.946 1.276 RESID 31 (A): CA 54.694 54.694 55.151 -0.457 RESID 31 (A): CB 18.681 18.681 18.583 0.098 RESID 32 (Y): N 121.972 121.972 116.916 5.056 RESID 32 (Y): HA 4.333 4.333 4.207 0.126 RESID 32 (Y): C 178.673 178.673 178.344 0.329 RESID 32 (Y): CA 59.929 59.929 61.495 -1.565 RESID 32 (Y): CB 37.037 37.037 37.657 -0.620 RESID 32 (Y): H 8.846 8.846 8.164 0.682 RESID 33 (S): N 125.375 125.375 115.070 10.305 RESID 33 (S): HA 4.013 4.013 4.189 -0.176 RESID 33 (S): C 174.906 174.906 176.246 -1.340 RESID 33 (S): CA 64.417 64.417 62.651 1.766 RESID 33 (S): CB 62.687 62.687 62.594 0.093 RESID 33 (S): H 10.272 10.272 8.019 2.253 RESID 34 (K): N 121.216 121.216 122.828 -1.612 RESID 34 (K): HA 3.853 3.853 4.006 -0.153 RESID 34 (K): C 177.083 177.083 178.780 -1.697 RESID 34 (K): CA 59.663 59.663 59.005 0.658 RESID 34 (K): CB 32.150 32.150 32.271 -0.121 RESID 34 (K): H 8.024 8.024 8.192 -0.168 RESID 35 (R): N 117.269 117.269 119.149 -1.880 RESID 35 (R): HA 4.149 4.149 4.078 0.071 RESID 35 (R): C 178.058 178.058 178.937 -0.879 RESID 35 (R): CA 58.976 58.976 58.324 0.652 RESID 35 (R): CB 29.712 29.712 29.705 0.007 RESID 35 (R): H 7.559 7.559 8.234 -0.675 RESID 36 (M): N 117.954 117.954 119.892 -1.938 RESID 36 (M): HA 4.068 4.068 4.137 -0.069 RESID 36 (M): C 176.963 176.963 177.940 -0.977 RESID 36 (M): CA 58.195 58.195 58.270 -0.075 RESID 36 (M): CB 31.742 31.742 32.427 -0.685 RESID 36 (M): H 8.027 8.027 8.214 -0.187 RESID 37 (I): N 118.650 118.650 118.887 -0.237 RESID 37 (I): HA 3.520 3.520 3.495 0.025 RESID 37 (I): C 177.631 177.631 178.070 -0.439 RESID 37 (I): CA 61.873 61.873 63.899 -2.026 RESID 37 (I): CB 35.172 35.172 36.473 -1.301 RESID 37 (I): H 7.825 7.825 8.015 -0.190 RESID 38 (D): N 119.229 119.229 119.453 -0.224 RESID 38 (D): HA 4.330 4.330 4.364 -0.034 RESID 38 (D): C 180.208 180.208 178.503 1.705 RESID 38 (D): CA 57.530 57.530 57.574 -0.044 RESID 38 (D): CB 39.970 39.970 40.823 -0.853 RESID 38 (D): H 8.629 8.629 8.319 0.310 RESID 39 (V): N 121.475 121.475 120.007 1.468 RESID 39 (V): HA 3.575 3.575 3.707 -0.132 RESID 39 (V): C 177.056 177.056 177.887 -0.831 RESID 39 (V): CA 66.810 66.810 66.012 0.798 RESID 39 (V): CB 31.495 31.495 31.561 -0.066 RESID 39 (V): H 7.879 7.879 7.349 0.530 RESID 40 (L): N 118.145 118.145 119.399 -1.254 RESID 40 (L): HA 3.774 3.774 3.894 -0.120 RESID 40 (L): C 179.794 179.794 178.911 0.883 RESID 40 (L): CA 58.164 58.164 58.089 0.075 RESID 40 (L): CB 40.597 40.597 41.191 -0.594 RESID 40 (L): H 7.574 7.574 7.427 0.147 RESID 41 (E): N 116.305 116.305 118.609 -2.304 RESID 41 (E): HA 4.297 4.297 4.263 0.034 RESID 41 (E): C 181.117 181.117 179.651 1.466 RESID 41 (E): CA 58.552 58.552 59.005 -0.453 RESID 41 (E): CB 29.121 29.121 29.789 -0.668 RESID 41 (E): H 8.871 8.871 8.648 0.223 RESID 42 (A): N 124.797 124.797 123.346 1.451 RESID 42 (A): HA 4.165 4.165 4.128 0.037 RESID 42 (A): C 180.275 180.275 178.956 1.319 RESID 42 (A): CA 54.980 54.980 54.749 0.230 RESID 42 (A): CB 17.659 17.659 18.656 -0.997 RESID 42 (A): H 8.285 8.285 8.094 0.191 RESID 43 (L): N 115.767 115.767 114.580 1.187 RESID 43 (L): HA 4.249 4.249 4.177 0.072 RESID 43 (L): C 177.177 177.177 177.027 0.150 RESID 43 (L): CA 55.406 55.406 54.763 0.643 RESID 43 (L): CB 43.483 43.483 41.662 1.821 RESID 43 (L): H 7.528 7.528 7.599 -0.071 RESID 44 (G): N 108.593 108.593 107.145 1.448 RESID 44 (G): C 175.011 175.011 174.762 0.249 RESID 44 (G): CA 46.341 46.341 45.543 0.798 RESID 44 (G): H 7.927 7.927 7.463 0.464 RESID 45 (L): N 117.269 117.269 117.304 -0.035 RESID 45 (L): HA 4.452 4.452 4.754 -0.302 RESID 45 (L): C 176.976 176.976 177.021 -0.045 RESID 45 (L): CA 54.400 54.400 53.837 0.563 RESID 45 (L): CB 42.716 42.716 43.167 -0.451 RESID 45 (L): H 7.482 7.482 7.665 -0.183 RESID 46 (E): N 121.177 121.177 120.193 0.984 RESID 46 (E): HA 4.463 4.463 4.517 -0.054 RESID 46 (E): C 176.135 176.135 174.891 1.244 RESID 46 (E): CA 55.524 55.524 55.489 0.035 RESID 46 (E): CB 30.233 30.233 31.949 -1.716 RESID 46 (E): H 8.250 8.250 8.713 -0.463 RESID 47 (Y): N 119.617 119.617 118.662 0.955 RESID 47 (Y): HA 5.298 5.298 5.168 0.130 RESID 47 (Y): C 173.798 173.798 174.454 -0.656 RESID 47 (Y): CA 55.824 55.824 55.748 0.076 RESID 47 (Y): CB 41.071 41.071 40.144 0.927 RESID 47 (Y): H 7.874 7.874 7.797 0.077 RESID 48 (T): N 117.577 117.577 117.743 -0.166 RESID 48 (T): HA 4.266 4.266 4.467 -0.201 RESID 48 (T): C 171.941 171.941 173.088 -1.147 RESID 48 (T): CA 62.299 62.299 61.671 0.628 RESID 48 (T): CB 70.899 70.899 70.740 0.159 RESID 48 (T): H 8.549 8.549 8.465 0.084 RESID 49 (S): N 121.488 121.488 120.515 0.973 RESID 49 (S): HA 5.516 5.516 4.963 0.553 RESID 49 (S): C 173.691 173.691 173.170 0.521 RESID 49 (S): CA 55.758 55.758 56.844 -1.086 RESID 49 (S): CB 66.386 66.386 64.474 1.912 RESID 49 (S): H 8.536 8.536 8.370 0.166 RESID 50 (F): N 124.791 124.791 125.034 -0.243 RESID 50 (F): HA 4.715 4.715 4.649 0.066 RESID 50 (F): C 173.608 173.608 174.002 -0.394 RESID 50 (F): CA 57.339 57.339 57.044 0.295 RESID 50 (F): CB 43.529 43.529 42.045 1.484 RESID 50 (F): H 8.627 8.627 9.134 -0.507 RESID 51 (D): N 120.606 120.606 122.368 -1.762 RESID 51 (D): HA 5.370 5.370 5.456 -0.086 RESID 51 (D): C 178.779 178.779 177.792 0.987 RESID 51 (D): CA 52.234 52.234 52.199 0.035 RESID 51 (D): CB 42.175 42.175 41.603 0.572 RESID 51 (D): H 8.415 8.415 8.656 -0.241 RESID 52 (V): N 119.623 119.623 117.472 2.151 RESID 52 (V): HA 4.106 4.106 4.093 0.013 RESID 52 (V): C 176.682 176.682 175.988 0.694 RESID 52 (V): CA 63.327 63.327 64.291 -0.964 RESID 52 (V): CB 31.774 31.774 31.809 -0.035 RESID 52 (V): H 9.307 9.307 7.889 1.418 RESID 53 (L): N 118.392 118.392 118.693 -0.301 RESID 53 (L): HA 4.258 4.258 4.373 -0.115 RESID 53 (L): C 179.153 179.153 177.873 1.280 RESID 53 (L): CA 55.763 55.763 55.794 -0.031 RESID 53 (L): CB 41.035 41.035 41.763 -0.728 RESID 53 (L): H 9.008 9.008 8.070 0.938 RESID 54 (A): N 119.577 119.577 120.325 -0.748 RESID 54 (A): HA 4.240 4.240 4.436 -0.196 RESID 54 (A): C 177.657 177.657 177.024 0.633 RESID 54 (A): CA 53.388 53.388 52.846 0.542 RESID 54 (A): CB 20.119 20.119 20.762 -0.643 RESID 54 (A): H 7.304 7.304 7.619 -0.315 RESID 55 (H): N 114.383 114.383 116.972 -2.589 RESID 55 (H): HA 5.124 5.124 4.823 0.301 RESID 55 (H): C 174.238 174.238 173.078 1.160 RESID 55 (H): CA 54.094 54.094 54.550 -0.456 RESID 55 (H): CB 33.789 33.789 32.878 0.911 RESID 55 (H): H 6.894 6.894 7.815 -0.921 RESID 56 (P): HA 4.326 4.326 4.327 -0.001 RESID 56 (P): CA 65.262 65.262 65.156 0.106 RESID 56 (P): CB 32.041 32.041 32.474 -0.432 RESID 57 (V): HA 3.987 3.987 3.707 0.280 RESID 57 (V): C 177.804 177.804 178.081 -0.277 RESID 57 (V): CA 65.327 65.327 66.058 -0.731 RESID 57 (V): CB 31.221 31.221 31.665 -0.444 RESID 57 (V): H 9.778 9.778 7.440 2.338 RESID 58 (V): N 120.641 120.641 119.675 0.966 RESID 58 (V): HA 3.532 3.532 3.705 -0.173 RESID 58 (V): C 177.270 177.270 177.348 -0.078 RESID 58 (V): CA 65.910 65.910 66.613 -0.703 RESID 58 (V): CB 31.422 31.422 31.548 -0.126 RESID 58 (V): H 7.540 7.540 7.687 -0.147 RESID 59 (R): N 118.263 118.263 119.004 -0.741 RESID 59 (R): HA 3.914 3.914 4.047 -0.133 RESID 59 (R): C 178.579 178.579 178.367 0.212 RESID 59 (R): CA 59.979 59.979 59.239 0.740 RESID 59 (R): CB 29.952 29.952 29.669 0.283 RESID 59 (R): H 7.536 7.536 7.536 0.000 RESID 60 (S): N 113.091 113.091 115.183 -2.092 RESID 60 (S): HA 4.161 4.161 4.187 -0.026 RESID 60 (S): C 175.761 175.761 176.100 -0.339 RESID 60 (S): CA 61.435 61.435 60.832 0.603 RESID 60 (S): CB 62.721 62.721 63.255 -0.534 RESID 60 (S): H 8.204 8.204 8.096 0.108 RESID 61 (Y): N 123.436 123.436 122.853 0.583 RESID 61 (Y): HA 3.882 3.882 4.090 -0.208 RESID 61 (Y): C 177.731 177.731 177.142 0.589 RESID 61 (Y): CA 62.028 62.028 61.579 0.449 RESID 61 (Y): CB 39.155 39.155 38.497 0.658 RESID 61 (Y): H 8.024 8.024 8.153 -0.129 RESID 62 (V): N 115.253 115.253 115.173 0.080 RESID 62 (V): HA 3.529 3.529 3.619 -0.090 RESID 62 (V): C 176.990 176.990 177.284 -0.294 RESID 62 (V): CA 65.224 65.224 64.613 0.611 RESID 62 (V): CB 31.436 31.436 30.555 0.881 RESID 62 (V): H 7.754 7.754 7.415 0.339 RESID 63 (K): N 117.543 117.543 118.726 -1.183 RESID 63 (K): HA 4.029 4.029 4.074 -0.045 RESID 63 (K): C 177.549 177.549 178.088 -0.539 RESID 63 (K): CA 58.327 58.327 58.111 0.216 RESID 63 (K): CB 32.761 32.761 32.130 0.631 RESID 63 (K): H 7.367 7.367 7.689 -0.322 RESID 64 (E): N 116.093 116.093 116.488 -0.395 RESID 64 (E): HA 4.114 4.114 4.245 -0.131 RESID 64 (E): C 177.547 177.547 177.088 0.459 RESID 64 (E): CA 57.505 57.505 58.039 -0.534 RESID 64 (E): CB 30.377 30.377 31.154 -0.777 RESID 64 (E): H 7.701 7.701 7.458 0.243 RESID 65 (V): N 116.739 116.739 117.965 -1.226 RESID 65 (V): HA 3.835 3.835 3.865 -0.030 RESID 65 (V): C 176.335 176.335 176.003 0.332 RESID 65 (V): CA 63.496 63.496 64.237 -0.741 RESID 65 (V): CB 32.243 32.243 32.299 -0.056 RESID 65 (V): H 7.608 7.608 8.013 -0.405 RESID 66 (S): N 114.353 114.353 112.619 1.734 RESID 66 (S): HA 4.230 4.230 4.113 0.117 RESID 66 (S): C 174.345 174.345 174.516 -0.171 RESID 66 (S): CA 58.038 58.038 58.257 -0.219 RESID 66 (S): CB 63.898 63.898 63.277 0.621 RESID 66 (S): H 7.526 7.526 7.784 -0.258 RESID 67 (E): N 121.681 121.681 117.226 4.455 RESID 67 (E): HA 3.865 3.865 3.939 -0.074 RESID 67 (E): C 175.748 175.748 175.088 0.660 RESID 67 (E): CA 57.845 57.845 57.344 0.500 RESID 67 (E): CB 29.380 29.380 28.030 1.350 RESID 67 (E): H 7.966 7.966 7.887 0.079 RESID 68 (W): N 119.264 119.264 120.439 -1.175 RESID 68 (W): HA 4.935 4.935 4.804 0.131 RESID 68 (W): CA 53.856 53.856 54.456 -0.600 RESID 68 (W): CB 30.717 30.717 30.579 0.138 RESID 68 (W): H 7.633 7.633 7.346 0.287 RESID 69 (P): HA 4.442 4.442 4.368 0.074 RESID 69 (P): C 176.375 176.375 176.629 -0.254 RESID 69 (P): CA 63.567 63.567 63.259 0.308 RESID 69 (P): CB 31.513 31.513 31.857 -0.344 RESID 70 (T): N 114.312 114.312 115.941 -1.629 RESID 70 (T): HA 4.344 4.344 4.322 0.022 RESID 70 (T): C 172.275 172.275 173.918 -1.643 RESID 70 (T): CA 61.465 61.465 63.391 -1.926 RESID 70 (T): CB 70.433 70.433 69.732 0.701 RESID 70 (T): H 7.162 7.162 7.437 -0.275 RESID 71 (I): N 123.770 123.770 124.716 -0.946 RESID 71 (I): HA 4.502 4.502 4.450 0.052 RESID 71 (I): C 175.106 175.106 175.189 -0.083 RESID 71 (I): CA 55.755 55.755 57.206 -1.451 RESID 71 (I): CB 40.077 40.077 38.178 1.899 RESID 71 (I): H 8.398 8.398 8.321 0.077 RESID 72 (P): HA 5.558 5.558 4.982 0.576 RESID 72 (P): C 175.507 175.507 175.698 -0.191 RESID 72 (P): CA 62.438 62.438 62.635 -0.197 RESID 72 (P): CB 37.656 37.656 33.240 4.416 RESID 73 (Q): N 112.013 112.013 116.408 -4.395 RESID 73 (Q): HA 5.092 5.092 5.375 -0.283 RESID 73 (Q): C 174.559 174.559 174.399 0.160 RESID 73 (Q): CA 55.529 55.529 54.321 1.208 RESID 73 (Q): CB 34.440 34.440 33.477 0.963 RESID 73 (Q): H 8.521 8.521 9.012 -0.491 RESID 74 (L): N 124.684 124.684 121.477 3.207 RESID 74 (L): HA 5.332 5.332 5.159 0.173 RESID 74 (L): C 172.761 172.761 174.635 -1.874 RESID 74 (L): CA 54.555 54.555 53.816 0.739 RESID 74 (L): CB 47.043 47.043 46.344 0.698 RESID 74 (L): H 8.266 8.266 8.885 -0.619 RESID 75 (F): N 126.827 126.827 123.327 3.500 RESID 75 (F): HA 5.243 5.243 5.570 -0.327 RESID 75 (F): C 174.813 174.813 174.814 -0.001 RESID 75 (F): CA 57.068 57.068 56.530 0.538 RESID 75 (F): CB 42.649 42.649 43.412 -0.763 RESID 75 (F): H 9.692 9.692 9.330 0.362 RESID 76 (I): N 118.421 118.421 122.793 -4.372 RESID 76 (I): HA 5.103 5.103 4.914 0.189 RESID 76 (I): C 176.242 176.242 176.405 -0.163 RESID 76 (I): CA 59.193 59.193 59.042 0.151 RESID 76 (I): CB 40.525 40.525 39.675 0.850 RESID 76 (I): H 8.612 8.612 9.172 -0.560 RESID 77 (K): N 129.856 129.856 127.115 2.741 RESID 77 (K): HA 4.192 4.192 3.925 0.267 RESID 77 (K): C 175.887 175.887 176.456 -0.569 RESID 77 (K): CA 56.601 56.601 57.317 -0.716 RESID 77 (K): CB 30.599 30.599 29.602 0.997 RESID 77 (K): H 10.357 10.357 9.204 1.153 RESID 78 (A): N 114.323 114.323 116.276 -1.953 RESID 78 (A): HA 3.838 3.838 4.087 -0.249 RESID 78 (A): C 175.949 175.949 176.664 -0.715 RESID 78 (A): CA 53.518 53.518 53.596 -0.078 RESID 78 (A): CB 18.235 18.235 18.597 -0.362 RESID 78 (A): H 9.554 9.554 8.782 0.772 RESID 79 (E): N 120.498 120.498 119.351 1.147 RESID 79 (E): HA 4.764 4.764 4.651 0.113 RESID 79 (E): C 175.200 175.200 175.270 -0.070 RESID 79 (E): CA 54.771 54.771 54.361 0.410 RESID 79 (E): CB 32.002 32.002 32.114 -0.112 RESID 79 (E): H 8.219 8.219 7.881 0.338 RESID 80 (F): N 125.962 125.962 125.603 0.359 RESID 80 (F): HA 3.392 3.392 3.958 -0.566 RESID 80 (F): C 175.280 175.280 174.493 0.787 RESID 80 (F): CA 58.259 58.259 57.303 0.956 RESID 80 (F): CB 38.548 38.548 39.334 -0.786 RESID 80 (F): H 8.935 8.935 8.599 0.336 RESID 81 (V): N 128.637 128.637 127.091 1.546 RESID 81 (V): HA 3.769 3.769 3.658 0.111 RESID 81 (V): C 174.733 174.733 175.117 -0.384 RESID 81 (V): CA 63.039 63.039 62.526 0.513 RESID 81 (V): CB 32.638 32.638 32.782 -0.144 RESID 81 (V): H 8.288 8.288 8.286 0.002 RESID 82 (G): N 100.310 100.310 104.484 -4.174 RESID 82 (G): C 172.515 172.515 172.383 0.132 RESID 82 (G): CA 45.220 45.220 44.284 0.936 RESID 82 (G): H 5.816 5.816 6.643 -0.827 RESID 83 (G): N 104.342 104.342 106.493 -2.151 RESID 83 (G): C 173.758 173.758 174.962 -1.204 RESID 83 (G): CA 43.823 43.823 43.968 -0.145 RESID 83 (G): H 7.401 7.401 8.067 -0.666 RESID 84 (L): N 118.350 118.350 121.776 -3.426 RESID 84 (L): HA 3.781 3.781 4.179 -0.399 RESID 84 (L): C 178.245 178.245 178.749 -0.504 RESID 84 (L): CA 58.254 58.254 57.736 0.518 RESID 84 (L): CB 42.602 42.602 41.670 0.932 RESID 84 (L): H 8.807 8.807 8.609 0.198 RESID 85 (D): N 118.373 118.373 118.218 0.155 RESID 85 (D): HA 4.266 4.266 4.379 -0.113 RESID 85 (D): C 178.296 178.296 178.143 0.153 RESID 85 (D): CA 57.612 57.612 57.229 0.383 RESID 85 (D): CB 39.499 39.499 40.477 -0.978 RESID 85 (D): H 8.697 8.697 8.700 -0.003 RESID 86 (I): N 120.495 120.495 118.644 1.851 RESID 86 (I): HA 3.846 3.846 3.920 -0.074 RESID 86 (I): C 177.657 177.657 178.142 -0.485 RESID 86 (I): CA 62.858 62.858 63.642 -0.784 RESID 86 (I): CB 37.513 37.513 37.051 0.462 RESID 86 (I): H 7.605 7.605 7.532 0.074 RESID 87 (V): N 120.596 120.596 116.721 3.875 RESID 87 (V): HA 3.307 3.307 3.689 -0.382 RESID 87 (V): C 177.629 177.629 177.656 -0.027 RESID 87 (V): CA 67.711 67.711 66.688 1.023 RESID 87 (V): CB 31.665 31.665 30.996 0.669 RESID 87 (V): H 7.934 7.934 7.978 -0.044 RESID 88 (T): N 112.971 112.971 113.885 -0.914 RESID 88 (T): HA 3.822 3.822 3.997 -0.175 RESID 88 (T): C 176.896 176.896 176.627 0.269 RESID 88 (T): CA 66.898 66.898 66.212 0.686 RESID 88 (T): CB 68.370 68.370 68.345 0.025 RESID 88 (T): H 8.719 8.719 7.813 0.906 RESID 89 (K): N 123.633 123.633 122.971 0.662 RESID 89 (K): HA 4.149 4.149 3.975 0.174 RESID 89 (K): C 179.648 179.648 179.250 0.398 RESID 89 (K): CA 59.626 59.626 59.344 0.282 RESID 89 (K): CB 32.088 32.088 32.092 -0.004 RESID 89 (K): H 7.568 7.568 8.087 -0.519 RESID 90 (M): N 118.147 118.147 118.487 -0.340 RESID 90 (M): HA 4.333 4.333 4.293 0.040 RESID 90 (M): C 179.634 179.634 178.945 0.689 RESID 90 (M): CA 58.590 58.590 58.831 -0.241 RESID 90 (M): CB 34.033 34.033 32.940 1.093 RESID 90 (M): H 8.520 8.520 8.366 0.154 RESID 91 (L): N 124.789 124.789 122.678 2.111 RESID 91 (L): HA 4.200 4.200 3.942 0.258 RESID 91 (L): C 179.696 179.696 178.677 1.019 RESID 91 (L): CA 58.081 58.081 57.886 0.195 RESID 91 (L): CB 41.861 41.861 41.920 -0.059 RESID 91 (L): H 8.792 8.792 8.137 0.655 RESID 92 (E): N 118.965 118.965 117.929 1.036 RESID 92 (E): HA 4.017 4.017 4.061 -0.044 RESID 92 (E): C 178.352 178.352 178.543 -0.191 RESID 92 (E): CA 59.078 59.078 58.807 0.271 RESID 92 (E): CB 29.691 29.691 29.693 -0.002 RESID 92 (E): H 7.999 7.999 8.372 -0.373 RESID 93 (S): N 111.381 111.381 111.946 -0.565 RESID 93 (S): HA 4.406 4.406 4.436 -0.030 RESID 93 (S): C 175.948 175.948 175.497 0.451 RESID 93 (S): CA 59.192 59.192 58.476 0.716 RESID 93 (S): CB 64.227 64.227 63.985 0.242 RESID 93 (S): H 8.270 8.270 7.761 0.509 RESID 94 (G): N 109.172 109.172 110.073 -0.901 RESID 94 (G): C 174.906 174.906 175.088 -0.182 RESID 94 (G): CA 45.383 45.383 45.752 -0.369 RESID 94 (G): H 7.406 7.406 7.675 -0.269 RESID 95 (D): N 122.640 122.640 121.989 0.651 RESID 95 (D): HA 4.479 4.479 4.468 0.011 RESID 95 (D): C 178.486 178.486 177.410 1.076 RESID 95 (D): CA 57.251 57.251 57.271 -0.020 RESID 95 (D): CB 41.370 41.370 41.032 0.338 RESID 95 (D): H 8.337 8.337 7.596 0.741 RESID 96 (L): N 122.329 122.329 120.154 2.175 RESID 96 (L): HA 4.081 4.081 4.087 -0.006 RESID 96 (L): C 177.070 177.070 178.538 -1.468 RESID 96 (L): CA 57.960 57.960 58.221 -0.261 RESID 96 (L): CB 40.902 40.902 41.575 -0.673 RESID 96 (L): H 7.992 7.992 8.087 -0.095 RESID 97 (K): N 118.159 118.159 117.804 0.355 RESID 97 (K): HA 3.921 3.921 3.950 -0.029 RESID 97 (K): C 178.245 178.245 178.710 -0.465 RESID 97 (K): CA 60.100 60.100 59.658 0.442 RESID 97 (K): CB 31.928 31.928 32.006 -0.078 RESID 97 (K): H 8.254 8.254 8.210 0.044 RESID 98 (K): N 117.677 117.677 120.524 -2.847 RESID 98 (K): HA 3.937 3.937 4.011 -0.074 RESID 98 (K): C 177.471 177.471 178.854 -1.383 RESID 98 (K): CA 59.930 59.930 59.367 0.562 RESID 98 (K): CB 32.740 32.740 32.399 0.341 RESID 98 (K): H 7.388 7.388 7.874 -0.486 RESID 99 (M): N 119.426 119.426 119.077 0.349 RESID 99 (M): HA 4.138 4.138 4.130 0.008 RESID 99 (M): C 178.018 178.018 178.409 -0.391 RESID 99 (M): CA 59.151 59.151 59.073 0.078 RESID 99 (M): CB 32.550 32.550 32.609 -0.059 RESID 99 (M): H 7.934 7.934 8.161 -0.227 RESID 100 (L): N 118.006 118.006 118.902 -0.896 RESID 100 (L): HA 3.791 3.791 3.884 -0.093 RESID 100 (L): C 178.592 178.592 178.805 -0.213 RESID 100 (L): CA 58.602 58.602 58.026 0.577 RESID 100 (L): CB 40.700 40.700 41.387 -0.687 RESID 100 (L): H 8.131 8.131 7.571 0.560 RESID 101 (R): N 118.551 118.551 118.777 -0.226 RESID 101 (R): HA 4.126 4.126 3.963 0.163 RESID 101 (R): C 181.117 181.117 178.499 2.618 RESID 101 (R): CA 59.277 59.277 58.973 0.304 RESID 101 (R): CB 29.792 29.792 29.589 0.203 RESID 101 (R): H 8.045 8.045 7.776 0.269 RESID 102 (D): N 122.544 122.544 120.536 2.008 RESID 102 (D): HA 4.405 4.405 4.498 -0.093 RESID 102 (D): C 178.405 178.405 178.344 0.061 RESID 102 (D): CA 57.302 57.302 56.743 0.559 RESID 102 (D): CB 40.313 40.313 40.956 -0.644 RESID 102 (D): H 8.828 8.828 8.168 0.660 RESID 103 (K): N 116.177 116.177 117.273 -1.096 RESID 103 (K): HA 4.396 4.396 4.363 0.033 RESID 103 (K): C 176.282 176.282 177.049 -0.767 RESID 103 (K): CA 55.324 55.324 55.402 -0.078 RESID 103 (K): CB 32.715 32.715 32.750 -0.035 RESID 103 (K): H 7.847 7.847 7.986 -0.139 RESID 104 (G): N 108.597 108.597 106.703 1.894 RESID 104 (G): C 174.450 174.450 174.879 -0.429 RESID 104 (G): CA 46.323 46.323 45.164 1.159 RESID 104 (G): H 7.930 7.930 7.527 0.403 RESID 105 (I): N 123.232 123.232 120.009 3.223 RESID 105 (I): HA 4.109 4.109 4.303 -0.194 RESID 105 (I): C 175.374 175.374 176.974 -1.600 RESID 105 (I): CA 60.643 60.643 58.768 1.875 RESID 105 (I): CB 38.688 38.688 37.836 0.852 RESID 105 (I): H 8.323 8.323 8.011 0.312 RESID 106 (T): N 123.522 123.522 122.072 1.450 RESID 106 (T): HA 4.155 4.155 4.230 -0.075 RESID 106 (T): C 173.223 173.223 173.815 -0.592 RESID 106 (T): CA 63.189 63.189 63.748 -0.559 RESID 106 (T): CB 69.242 69.242 68.198 1.044 RESID 106 (T): H 8.521 8.521 8.550 -0.029 RESID 107 (C): N 120.688 120.688 123.996 -3.308 RESID 107 (C): HA 4.867 4.867 5.402 -0.535 RESID 107 (C): C 173.798 173.798 173.650 0.148 RESID 107 (C): CA 56.552 56.552 56.224 0.328 RESID 107 (C): CB 30.462 30.462 31.145 -0.683 RESID 107 (C): H 8.247 8.247 8.172 0.075 RESID 108 (R): N 122.349 122.349 121.425 0.924 RESID 108 (R): HA 4.291 4.291 4.364 -0.073 RESID 108 (R): C 175.547 175.547 176.125 -0.578 RESID 108 (R): CA 56.300 56.300 56.239 0.061 RESID 108 (R): CB 31.276 31.276 30.915 0.361 RESID 108 (R): H 8.512 8.512 8.473 0.039 RESID 109 (D): N 121.453 121.453 121.161 0.292 RESID 109 (D): HA 4.625 4.625 4.420 0.205 RESID 109 (D): C 174.973 174.973 176.122 -1.149 RESID 109 (D): CA 54.239 54.239 55.063 -0.824 RESID 109 (D): CB 40.956 40.956 40.822 0.134 RESID 109 (D): H 8.399 8.399 8.434 -0.035 N HA C CA CB H RESID 3 (M): -1.047 0.014 -0.966 0.454 1.287 0.078 RESID 4 (V): -4.652 -0.045 0.175 0.273 0.817 -0.621 RESID 5 (K): 1.058 -0.451 -0.088 1.071 0.203 -0.017 RESID 6 (K): -0.672 -0.011 -1.131 -0.417 0.582 -0.019 RESID 7 (D): -2.814 -0.069 0.812 -0.094 0.346 -0.607 RESID 8 (I): 1.001 -0.229 -0.056 -0.248 -0.248 0.117 RESID 9 (D): -0.368 -0.179 0.077 0.552 0.800 -0.128 RESID 10 (D): -1.375 -0.189 0.756 -0.065 -0.589 0.250 RESID 11 (T): 1.784 -0.037 -0.748 0.470 -0.374 0.256 RESID 12 (I): 1.019 -0.098 -0.077 0.157 0.093 -0.156 RESID 13 (K): -1.188 -0.090 0.072 0.014 0.171 -0.206 RESID 14 (S): -0.636 0.023 -0.805 0.308 0.879 0.091 RESID 15 (E): 0.353 0.243 -0.026 -1.645 -0.475 0.173 RESID 16 (D): 2.685 -0.438 0.956 2.454 -1.390 -0.080 RESID 17 (V): 0.316 -0.013 0.404 1.036 -0.210 0.727 RESID 18 (V): -1.143 0.004 -0.496 -0.188 0.358 -0.270 RESID 19 (T): 1.191 0.587 -1.580 -2.032 0.855 0.290 RESID 20 (F): -0.846 -0.130 0.047 -0.395 0.737 -0.736 RESID 21 (I): -2.631 -0.065 -0.012 0.347 1.356 -0.392 RESID 22 (K): -5.174 -0.013 0.466 1.917 0.955 0.098 RESID 23 (G): 8.528 ----- -1.769 -0.134 ----- 1.627 RESID 24 (L): -3.546 0.199 0.535 -1.509 1.467 -0.790 RESID 25 (P): ----- -0.551 -0.341 1.348 -0.614 ----- RESID 26 (E): -5.945 0.009 -0.036 -0.876 -0.600 0.472 RESID 27 (A): -0.418 -0.026 -2.571 0.881 -0.183 0.141 RESID 28 (P): ----- 0.033 2.086 0.169 -0.506 ----- RESID 29 (M): 0.158 0.309 -0.289 -1.436 0.285 0.095 RESID 30 (C): -2.174 0.206 1.378 0.842 2.014 -0.025 RESID 31 (A): ----- 0.057 1.276 -0.457 0.098 ----- RESID 32 (Y): 5.056 0.126 0.329 -1.565 -0.620 0.682 RESID 33 (S): 10.305 -0.176 -1.340 1.766 0.093 2.253 RESID 34 (K): -1.612 -0.153 -1.697 0.658 -0.121 -0.168 RESID 35 (R): -1.880 0.071 -0.879 0.652 0.007 -0.675 RESID 36 (M): -1.938 -0.069 -0.977 -0.075 -0.685 -0.187 RESID 37 (I): -0.237 0.025 -0.439 -2.026 -1.301 -0.190 RESID 38 (D): -0.224 -0.034 1.705 -0.044 -0.853 0.310 RESID 39 (V): 1.468 -0.132 -0.831 0.798 -0.066 0.530 RESID 40 (L): -1.254 -0.120 0.883 0.075 -0.594 0.147 RESID 41 (E): -2.304 0.034 1.466 -0.453 -0.668 0.223 RESID 42 (A): 1.451 0.037 1.319 0.230 -0.997 0.191 RESID 43 (L): 1.187 0.072 0.150 0.643 1.821 -0.071 RESID 44 (G): 1.448 ----- 0.249 0.798 ----- 0.464 RESID 45 (L): -0.035 -0.302 -0.045 0.563 -0.451 -0.183 RESID 46 (E): 0.984 -0.054 1.244 0.035 -1.716 -0.463 RESID 47 (Y): 0.955 0.130 -0.656 0.076 0.927 0.077 RESID 48 (T): -0.166 -0.201 -1.147 0.628 0.159 0.084 RESID 49 (S): 0.973 0.553 0.521 -1.086 1.912 0.166 RESID 50 (F): -0.243 0.066 -0.394 0.295 1.484 -0.507 RESID 51 (D): -1.762 -0.086 0.987 0.035 0.572 -0.241 RESID 52 (V): 2.151 0.013 0.694 -0.964 -0.035 1.418 RESID 53 (L): -0.301 -0.115 1.280 -0.031 -0.728 0.938 RESID 54 (A): -0.748 -0.196 0.633 0.542 -0.643 -0.315 RESID 55 (H): -2.589 0.301 1.160 -0.456 0.911 -0.921 RESID 56 (P): ----- -0.001 ----- 0.106 -0.432 ----- RESID 57 (V): ----- 0.280 -0.277 -0.731 -0.444 2.338 RESID 58 (V): 0.966 -0.173 -0.078 -0.703 -0.126 -0.147 RESID 59 (R): -0.741 -0.133 0.212 0.740 0.283 0.000 RESID 60 (S): -2.092 -0.026 -0.339 0.603 -0.534 0.108 RESID 61 (Y): 0.583 -0.208 0.589 0.449 0.658 -0.129 RESID 62 (V): 0.080 -0.090 -0.294 0.611 0.881 0.339 RESID 63 (K): -1.183 -0.045 -0.539 0.216 0.631 -0.322 RESID 64 (E): -0.395 -0.131 0.459 -0.534 -0.777 0.243 RESID 65 (V): -1.226 -0.030 0.332 -0.741 -0.056 -0.405 RESID 66 (S): 1.734 0.117 -0.171 -0.219 0.621 -0.258 RESID 67 (E): 4.455 -0.074 0.660 0.500 1.350 0.079 RESID 68 (W): -1.175 0.131 ----- -0.600 0.138 0.287 RESID 69 (P): ----- 0.074 -0.254 0.308 -0.344 ----- RESID 70 (T): -1.629 0.022 -1.643 -1.926 0.701 -0.275 RESID 71 (I): -0.946 0.052 -0.083 -1.451 1.899 0.077 RESID 72 (P): ----- 0.576 -0.191 -0.197 4.416 ----- RESID 73 (Q): -4.395 -0.283 0.160 1.208 0.963 -0.491 RESID 74 (L): 3.207 0.173 -1.874 0.739 0.698 -0.619 RESID 75 (F): 3.500 -0.327 -0.001 0.538 -0.763 0.362 RESID 76 (I): -4.372 0.189 -0.163 0.151 0.850 -0.560 RESID 77 (K): 2.741 0.267 -0.569 -0.716 0.997 1.153 RESID 78 (A): -1.953 -0.249 -0.715 -0.078 -0.362 0.772 RESID 79 (E): 1.147 0.113 -0.070 0.410 -0.112 0.338 RESID 80 (F): 0.359 -0.566 0.787 0.956 -0.786 0.336 RESID 81 (V): 1.546 0.111 -0.384 0.513 -0.144 0.002 RESID 82 (G): -4.174 ----- 0.132 0.936 ----- -0.827 RESID 83 (G): -2.151 ----- -1.204 -0.145 ----- -0.666 RESID 84 (L): -3.426 -0.399 -0.504 0.518 0.932 0.198 RESID 85 (D): 0.155 -0.113 0.153 0.383 -0.978 -0.003 RESID 86 (I): 1.851 -0.074 -0.485 -0.784 0.462 0.074 RESID 87 (V): 3.875 -0.382 -0.027 1.023 0.669 -0.044 RESID 88 (T): -0.914 -0.175 0.269 0.686 0.025 0.906 RESID 89 (K): 0.662 0.174 0.398 0.282 -0.004 -0.519 RESID 90 (M): -0.340 0.040 0.689 -0.241 1.093 0.154 RESID 91 (L): 2.111 0.258 1.019 0.195 -0.059 0.655 RESID 92 (E): 1.036 -0.044 -0.191 0.271 -0.002 -0.373 RESID 93 (S): -0.565 -0.030 0.451 0.716 0.242 0.509 RESID 94 (G): -0.901 ----- -0.182 -0.369 ----- -0.269 RESID 95 (D): 0.651 0.011 1.076 -0.020 0.338 0.741 RESID 96 (L): 2.175 -0.006 -1.468 -0.261 -0.673 -0.095 RESID 97 (K): 0.355 -0.029 -0.465 0.442 -0.078 0.044 RESID 98 (K): -2.847 -0.074 -1.383 0.562 0.341 -0.486 RESID 99 (M): 0.349 0.008 -0.391 0.078 -0.059 -0.227 RESID 100 (L): -0.896 -0.093 -0.213 0.577 -0.687 0.560 RESID 101 (R): -0.226 0.163 2.618 0.304 0.203 0.269 RESID 102 (D): 2.008 -0.093 0.061 0.559 -0.644 0.660 RESID 103 (K): -1.096 0.033 -0.767 -0.078 -0.035 -0.139 RESID 104 (G): 1.894 ----- -0.429 1.159 ----- 0.403 RESID 105 (I): 3.223 -0.194 -1.600 1.875 0.852 0.312 RESID 106 (T): 1.450 -0.075 -0.592 -0.559 1.044 -0.029 RESID 107 (C): -3.308 -0.535 0.148 0.328 -0.683 0.075 RESID 108 (R): 0.924 -0.073 -0.578 0.061 0.361 0.039 RESID 109 (D): 0.292 0.205 -1.149 -0.824 0.134 -0.035 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 100 Average Difference: 0.035 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 114 Average Difference: 0.005 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 106 Average Difference: 0.055 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 0.809 ppm Count: 108 Average Difference: -0.109 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 102 Average Difference: -0.194 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 101 Average Difference: -0.090 +/- 0.556 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.143 0.269 RESID 2 (A): C 177.283 177.283 176.442 0.841 RESID 2 (A): CA 52.284 52.284 52.356 -0.072 RESID 2 (A): CB 19.504 19.504 19.172 0.331 RESID 3 (M): N 121.052 121.052 121.576 -0.524 RESID 3 (M): HA 4.458 4.458 4.512 -0.054 RESID 3 (M): C 175.185 175.185 176.032 -0.847 RESID 3 (M): CA 56.001 56.001 55.046 0.955 RESID 3 (M): CB 34.282 34.282 33.714 0.568 RESID 3 (M): H 8.313 8.313 8.039 0.274 RESID 4 (V): N 116.976 116.976 120.276 -3.300 RESID 4 (V): HA 4.642 4.642 4.641 0.001 RESID 4 (V): C 176.976 176.976 176.651 0.325 RESID 4 (V): CA 59.752 59.752 59.487 0.265 RESID 4 (V): CB 34.878 34.878 34.167 0.711 RESID 4 (V): H 8.432 8.432 8.697 -0.265 RESID 5 (K): N 123.795 123.795 124.192 -0.397 RESID 5 (K): HA 3.586 3.586 4.042 -0.456 RESID 5 (K): C 178.205 178.205 178.214 -0.009 RESID 5 (K): CA 61.062 61.062 59.985 1.077 RESID 5 (K): CB 32.223 32.223 32.078 0.145 RESID 5 (K): H 8.725 8.725 8.773 -0.048 RESID 6 (K): N 117.559 117.559 118.697 -1.138 RESID 6 (K): HA 4.074 4.074 4.125 -0.051 RESID 6 (K): C 176.976 176.976 178.190 -1.214 RESID 6 (K): CA 59.019 59.019 58.502 0.517 RESID 6 (K): CB 32.658 32.658 31.483 1.175 RESID 6 (K): H 8.395 8.395 8.351 0.044 RESID 7 (D): N 116.710 116.710 119.270 -2.560 RESID 7 (D): HA 4.364 4.364 4.417 -0.053 RESID 7 (D): C 179.180 179.180 178.600 0.580 RESID 7 (D): CA 57.410 57.410 57.579 -0.169 RESID 7 (D): CB 40.875 40.875 40.447 0.428 RESID 7 (D): H 7.415 7.415 8.049 -0.634 RESID 8 (I): N 120.990 120.990 120.073 0.917 RESID 8 (I): HA 3.277 3.277 3.618 -0.341 RESID 8 (I): C 177.537 177.537 177.496 0.041 RESID 8 (I): CA 64.560 64.560 64.640 -0.080 RESID 8 (I): CB 37.069 37.069 37.337 -0.268 RESID 8 (I): H 7.302 7.302 7.255 0.047 RESID 9 (D): N 120.214 120.214 120.160 0.054 RESID 9 (D): HA 4.207 4.207 4.464 -0.257 RESID 9 (D): C 178.564 178.564 178.533 0.031 RESID 9 (D): CA 58.008 58.008 56.953 1.055 RESID 9 (D): CB 41.882 41.882 40.970 0.912 RESID 9 (D): H 7.884 7.884 7.796 0.087 RESID 10 (D): N 117.314 117.314 119.430 -2.116 RESID 10 (D): HA 4.324 4.324 4.596 -0.272 RESID 10 (D): C 179.340 179.340 178.249 1.091 RESID 10 (D): CA 57.186 57.186 56.824 0.362 RESID 10 (D): CB 39.913 39.913 40.839 -0.926 RESID 10 (D): H 8.856 8.856 8.305 0.551 RESID 11 (T): N 119.032 119.032 118.233 0.799 RESID 11 (T): HA 4.061 4.061 3.968 0.093 RESID 11 (T): C 175.574 175.574 176.427 -0.853 RESID 11 (T): CA 67.210 67.210 67.355 -0.145 RESID 11 (T): CB 68.319 68.319 68.878 -0.559 RESID 11 (T): H 7.670 7.670 7.676 -0.006 RESID 12 (I): N 122.228 122.228 119.898 2.330 RESID 12 (I): HA 3.639 3.639 3.768 -0.129 RESID 12 (I): C 177.455 177.455 177.283 0.172 RESID 12 (I): CA 64.909 64.909 64.889 0.020 RESID 12 (I): CB 37.578 37.578 37.664 -0.086 RESID 12 (I): H 8.303 8.303 8.166 0.137 RESID 13 (K): N 114.462 114.462 117.218 -2.756 RESID 13 (K): HA 4.134 4.134 4.232 -0.098 RESID 13 (K): C 177.547 177.547 177.538 0.009 RESID 13 (K): CA 58.400 58.400 57.945 0.455 RESID 13 (K): CB 33.006 33.006 32.727 0.279 RESID 13 (K): H 7.709 7.709 7.605 0.104 RESID 14 (S): N 112.642 112.642 114.567 -1.925 RESID 14 (S): HA 4.551 4.551 4.477 0.074 RESID 14 (S): C 174.532 174.532 174.815 -0.283 RESID 14 (S): CA 59.744 59.744 59.428 0.316 RESID 14 (S): CB 65.009 65.009 64.285 0.724 RESID 14 (S): H 7.749 7.749 7.746 0.003 RESID 15 (E): N 121.266 121.266 120.781 0.485 RESID 15 (E): HA 4.564 4.564 4.400 0.164 RESID 15 (E): C 176.789 176.789 176.299 0.490 RESID 15 (E): CA 54.445 54.445 55.627 -1.183 RESID 15 (E): CB 30.326 30.326 30.565 -0.239 RESID 15 (E): H 8.101 8.101 7.909 0.192 RESID 16 (D): N 122.253 122.253 120.847 1.406 RESID 16 (D): HA 4.340 4.340 4.738 -0.398 RESID 16 (D): C 176.469 176.469 175.296 1.173 RESID 16 (D): CA 58.759 58.759 56.286 2.473 RESID 16 (D): CB 40.818 40.818 41.985 -1.167 RESID 16 (D): H 8.685 8.685 8.989 -0.304 RESID 17 (V): N 118.536 118.536 118.176 0.360 RESID 17 (V): HA 4.915 4.915 4.939 -0.024 RESID 17 (V): C 174.452 174.452 174.244 0.208 RESID 17 (V): CA 61.903 61.903 61.527 0.376 RESID 17 (V): CB 34.377 34.377 35.746 -1.369 RESID 17 (V): H 8.547 8.547 7.632 0.915 RESID 18 (V): N 125.917 125.917 127.235 -1.318 RESID 18 (V): HA 5.255 5.255 5.296 -0.041 RESID 18 (V): C 174.158 174.158 174.566 -0.408 RESID 18 (V): CA 60.102 60.102 60.429 -0.327 RESID 18 (V): CB 36.055 36.055 35.880 0.175 RESID 18 (V): H 8.755 8.755 9.239 -0.484 RESID 19 (T): N 120.107 120.107 119.708 0.399 RESID 19 (T): HA 5.795 5.795 5.175 0.620 RESID 19 (T): C 171.126 171.126 172.760 -1.634 RESID 19 (T): CA 58.118 58.118 60.120 -2.002 RESID 19 (T): CB 72.547 72.547 71.626 0.921 RESID 19 (T): H 8.938 8.938 8.853 0.085 RESID 20 (F): N 125.287 125.287 126.382 -1.095 RESID 20 (F): HA 5.504 5.504 5.511 -0.007 RESID 20 (F): C 175.200 175.200 175.169 0.031 RESID 20 (F): CA 56.498 56.498 56.871 -0.373 RESID 20 (F): CB 41.661 41.661 41.163 0.497 RESID 20 (F): H 8.230 8.230 8.416 -0.186 RESID 21 (I): N 114.660 114.660 118.285 -3.625 RESID 21 (I): HA 4.812 4.812 4.866 -0.054 RESID 21 (I): C 173.918 173.918 174.746 -0.828 RESID 21 (I): CA 59.363 59.363 59.080 0.283 RESID 21 (I): CB 43.820 43.820 42.413 1.407 RESID 21 (I): H 9.042 9.042 9.292 -0.250 RESID 22 (K): N 117.197 117.197 124.556 -7.359 RESID 22 (K): HA 4.603 4.603 4.406 0.197 RESID 22 (K): C 175.935 175.935 176.636 -0.701 RESID 22 (K): CA 56.698 56.698 56.765 -0.067 RESID 22 (K): CB 33.193 33.193 30.941 2.252 RESID 22 (K): H 8.581 8.581 8.845 -0.264 RESID 23 (G): N 117.108 117.108 108.326 8.782 RESID 23 (G): C 170.793 170.793 172.608 -1.815 RESID 23 (G): CA 44.637 44.637 44.656 -0.019 RESID 23 (G): H 9.178 9.178 8.091 1.087 RESID 24 (L): N 117.859 117.859 120.703 -2.844 RESID 24 (L): HA 4.860 4.860 4.651 0.209 RESID 24 (L): C 176.709 176.709 175.979 0.730 RESID 24 (L): CA 51.950 51.950 53.204 -1.254 RESID 24 (L): CB 43.008 43.008 41.305 1.703 RESID 24 (L): H 7.162 7.162 7.987 -0.825 RESID 25 (P): HA 3.953 3.953 4.518 -0.565 RESID 25 (P): C 177.190 177.190 177.556 -0.366 RESID 25 (P): CA 66.322 66.322 64.942 1.380 RESID 25 (P): CB 31.724 31.724 32.288 -0.565 RESID 26 (E): N 111.260 111.260 117.501 -6.241 RESID 26 (E): HA 4.205 4.205 4.220 -0.015 RESID 26 (E): C 176.429 176.429 176.676 -0.247 RESID 26 (E): CA 56.743 56.743 57.528 -0.785 RESID 26 (E): CB 28.698 28.698 29.268 -0.570 RESID 26 (E): H 8.807 8.807 8.298 0.509 RESID 27 (A): N 122.547 122.547 123.334 -0.787 RESID 27 (A): HA 4.587 4.587 4.643 -0.056 RESID 27 (A): C 172.342 172.342 174.977 -2.635 RESID 27 (A): CA 50.884 50.884 49.954 0.930 RESID 27 (A): CB 18.695 18.695 18.743 -0.048 RESID 27 (A): H 7.856 7.856 7.800 0.056 RESID 28 (P): HA 4.642 4.642 4.607 0.035 RESID 28 (P): C 178.512 178.512 176.305 2.207 RESID 28 (P): CA 63.106 63.106 62.618 0.487 RESID 28 (P): CB 32.065 32.065 32.894 -0.829 RESID 29 (M): N 119.426 119.426 118.715 0.711 RESID 29 (M): HA 4.758 4.758 4.564 0.194 RESID 29 (M): C 175.374 175.374 176.537 -1.163 RESID 29 (M): CA 54.594 54.594 56.261 -1.667 RESID 29 (M): CB 33.036 33.036 33.005 0.031 RESID 29 (M): H 8.828 8.828 8.639 0.189 RESID 30 (C): N 116.089 116.089 118.975 -2.886 RESID 30 (C): HA 4.852 4.852 4.666 0.186 RESID 30 (C): C 176.028 176.028 174.567 1.461 RESID 30 (C): CA 58.725 58.725 57.629 1.096 RESID 30 (C): CB 33.259 33.259 31.402 1.857 RESID 30 (C): H 7.455 7.455 7.641 -0.186 RESID 31 (A): HA 4.080 4.080 3.988 0.092 RESID 31 (A): C 180.222 180.222 178.729 1.493 RESID 31 (A): CA 54.694 54.694 54.673 0.021 RESID 31 (A): CB 18.681 18.681 18.206 0.475 RESID 32 (Y): N 121.972 121.972 116.740 5.232 RESID 32 (Y): HA 4.333 4.333 4.285 0.048 RESID 32 (Y): C 178.673 178.673 178.175 0.498 RESID 32 (Y): CA 59.929 59.929 60.660 -0.731 RESID 32 (Y): CB 37.037 37.037 37.716 -0.679 RESID 32 (Y): H 8.846 8.846 7.859 0.987 RESID 33 (S): N 125.375 125.375 115.632 9.743 RESID 33 (S): HA 4.013 4.013 4.099 -0.086 RESID 33 (S): C 174.906 174.906 176.371 -1.465 RESID 33 (S): CA 64.417 64.417 61.475 2.942 RESID 33 (S): CB 62.687 62.687 62.663 0.024 RESID 33 (S): H 10.272 10.272 7.766 2.506 RESID 34 (K): N 121.216 121.216 122.401 -1.185 RESID 34 (K): HA 3.853 3.853 3.977 -0.124 RESID 34 (K): C 177.083 177.083 178.929 -1.846 RESID 34 (K): CA 59.663 59.663 59.236 0.427 RESID 34 (K): CB 32.150 32.150 32.106 0.044 RESID 34 (K): H 8.024 8.024 7.663 0.361 RESID 35 (R): N 117.269 117.269 118.935 -1.666 RESID 35 (R): HA 4.149 4.149 4.095 0.054 RESID 35 (R): C 178.058 178.058 178.830 -0.772 RESID 35 (R): CA 58.976 58.976 58.239 0.737 RESID 35 (R): CB 29.712 29.712 29.573 0.140 RESID 35 (R): H 7.559 7.559 7.645 -0.086 RESID 36 (M): N 117.954 117.954 119.940 -1.986 RESID 36 (M): HA 4.068 4.068 4.132 -0.064 RESID 36 (M): C 176.963 176.963 177.996 -1.033 RESID 36 (M): CA 58.195 58.195 58.252 -0.057 RESID 36 (M): CB 31.742 31.742 32.314 -0.572 RESID 36 (M): H 8.027 8.027 7.993 0.034 RESID 37 (I): N 118.650 118.650 118.882 -0.232 RESID 37 (I): HA 3.520 3.520 3.549 -0.029 RESID 37 (I): C 177.631 177.631 178.138 -0.507 RESID 37 (I): CA 61.873 61.873 63.749 -1.876 RESID 37 (I): CB 35.172 35.172 36.439 -1.267 RESID 37 (I): H 7.825 7.825 8.147 -0.322 RESID 38 (D): N 119.229 119.229 120.563 -1.334 RESID 38 (D): HA 4.330 4.330 4.402 -0.072 RESID 38 (D): C 180.208 180.208 178.802 1.406 RESID 38 (D): CA 57.530 57.530 57.348 0.182 RESID 38 (D): CB 39.970 39.970 40.757 -0.787 RESID 38 (D): H 8.629 8.629 8.477 0.152 RESID 39 (V): N 121.475 121.475 120.427 1.048 RESID 39 (V): HA 3.575 3.575 3.695 -0.120 RESID 39 (V): C 177.056 177.056 177.838 -0.782 RESID 39 (V): CA 66.810 66.810 66.344 0.466 RESID 39 (V): CB 31.495 31.495 31.753 -0.258 RESID 39 (V): H 7.879 7.879 7.419 0.460 RESID 40 (L): N 118.145 118.145 118.996 -0.851 RESID 40 (L): HA 3.774 3.774 3.932 -0.158 RESID 40 (L): C 179.794 179.794 178.888 0.906 RESID 40 (L): CA 58.164 58.164 57.907 0.257 RESID 40 (L): CB 40.597 40.597 41.088 -0.491 RESID 40 (L): H 7.574 7.574 7.300 0.274 RESID 41 (E): N 116.305 116.305 119.370 -3.065 RESID 41 (E): HA 4.297 4.297 4.144 0.153 RESID 41 (E): C 181.117 181.117 178.970 2.147 RESID 41 (E): CA 58.552 58.552 59.457 -0.905 RESID 41 (E): CB 29.121 29.121 29.676 -0.555 RESID 41 (E): H 8.871 8.871 8.786 0.085 RESID 42 (A): N 124.797 124.797 121.910 2.887 RESID 42 (A): HA 4.165 4.165 4.141 0.024 RESID 42 (A): C 180.275 180.275 179.513 0.762 RESID 42 (A): CA 54.980 54.980 54.849 0.131 RESID 42 (A): CB 17.659 17.659 18.611 -0.952 RESID 42 (A): H 8.285 8.285 8.176 0.109 RESID 43 (L): N 115.767 115.767 115.308 0.459 RESID 43 (L): HA 4.249 4.249 4.379 -0.130 RESID 43 (L): C 177.177 177.177 176.735 0.442 RESID 43 (L): CA 55.406 55.406 54.051 1.355 RESID 43 (L): CB 43.483 43.483 42.141 1.342 RESID 43 (L): H 7.528 7.528 7.534 -0.006 RESID 44 (G): N 108.593 108.593 107.544 1.049 RESID 44 (G): C 175.011 175.011 174.680 0.331 RESID 44 (G): CA 46.341 46.341 45.429 0.912 RESID 44 (G): H 7.927 7.927 7.611 0.316 RESID 45 (L): N 117.269 117.269 117.904 -0.635 RESID 45 (L): HA 4.452 4.452 4.849 -0.397 RESID 45 (L): C 176.976 176.976 176.780 0.196 RESID 45 (L): CA 54.400 54.400 53.638 0.762 RESID 45 (L): CB 42.716 42.716 42.935 -0.220 RESID 45 (L): H 7.482 7.482 7.949 -0.467 RESID 46 (E): N 121.177 121.177 123.382 -2.205 RESID 46 (E): HA 4.463 4.463 4.266 0.197 RESID 46 (E): C 176.135 176.135 175.222 0.913 RESID 46 (E): CA 55.524 55.524 55.834 -0.310 RESID 46 (E): CB 30.233 30.233 30.480 -0.247 RESID 46 (E): H 8.250 8.250 8.757 -0.507 RESID 47 (Y): N 119.617 119.617 120.123 -0.506 RESID 47 (Y): HA 5.298 5.298 5.031 0.267 RESID 47 (Y): C 173.798 173.798 174.331 -0.533 RESID 47 (Y): CA 55.824 55.824 55.686 0.138 RESID 47 (Y): CB 41.071 41.071 39.661 1.410 RESID 47 (Y): H 7.874 7.874 7.766 0.108 RESID 48 (T): N 117.577 117.577 118.122 -0.545 RESID 48 (T): HA 4.266 4.266 4.502 -0.236 RESID 48 (T): C 171.941 171.941 173.294 -1.353 RESID 48 (T): CA 62.299 62.299 61.935 0.364 RESID 48 (T): CB 70.899 70.899 70.608 0.291 RESID 48 (T): H 8.549 8.549 8.634 -0.085 RESID 49 (S): N 121.488 121.488 120.708 0.780 RESID 49 (S): HA 5.516 5.516 5.112 0.404 RESID 49 (S): C 173.691 173.691 173.289 0.402 RESID 49 (S): CA 55.758 55.758 56.976 -1.218 RESID 49 (S): CB 66.386 66.386 64.568 1.818 RESID 49 (S): H 8.536 8.536 8.436 0.100 RESID 50 (F): N 124.791 124.791 125.686 -0.895 RESID 50 (F): HA 4.715 4.715 4.616 0.099 RESID 50 (F): C 173.608 173.608 174.329 -0.721 RESID 50 (F): CA 57.339 57.339 57.210 0.129 RESID 50 (F): CB 43.529 43.529 41.386 2.143 RESID 50 (F): H 8.627 8.627 9.140 -0.513 RESID 51 (D): N 120.606 120.606 124.457 -3.851 RESID 51 (D): HA 5.370 5.370 5.322 0.048 RESID 51 (D): C 178.779 178.779 178.255 0.524 RESID 51 (D): CA 52.234 52.234 52.543 -0.309 RESID 51 (D): CB 42.175 42.175 41.560 0.615 RESID 51 (D): H 8.415 8.415 8.926 -0.511 RESID 52 (V): N 119.623 119.623 122.011 -2.388 RESID 52 (V): HA 4.106 4.106 3.999 0.107 RESID 52 (V): C 176.682 176.682 176.145 0.537 RESID 52 (V): CA 63.327 63.327 64.570 -1.243 RESID 52 (V): CB 31.774 31.774 31.921 -0.147 RESID 52 (V): H 9.307 9.307 8.628 0.679 RESID 53 (L): N 118.392 118.392 118.985 -0.593 RESID 53 (L): HA 4.258 4.258 4.391 -0.133 RESID 53 (L): C 179.153 179.153 177.763 1.390 RESID 53 (L): CA 55.763 55.763 55.598 0.165 RESID 53 (L): CB 41.035 41.035 41.761 -0.726 RESID 53 (L): H 9.008 9.008 8.569 0.439 RESID 54 (A): N 119.577 119.577 121.363 -1.786 RESID 54 (A): HA 4.240 4.240 4.329 -0.089 RESID 54 (A): C 177.657 177.657 176.878 0.779 RESID 54 (A): CA 53.388 53.388 53.207 0.181 RESID 54 (A): CB 20.119 20.119 20.072 0.047 RESID 54 (A): H 7.304 7.304 7.558 -0.254 RESID 55 (H): N 114.383 114.383 116.027 -1.644 RESID 55 (H): HA 5.124 5.124 4.809 0.315 RESID 55 (H): C 174.238 174.238 173.163 1.075 RESID 55 (H): CA 54.094 54.094 54.819 -0.725 RESID 55 (H): CB 33.789 33.789 31.768 2.021 RESID 55 (H): H 6.894 6.894 7.731 -0.837 RESID 56 (P): HA 4.326 4.326 4.233 0.093 RESID 56 (P): CA 65.262 65.262 65.356 -0.094 RESID 56 (P): CB 32.041 32.041 32.339 -0.298 RESID 57 (V): HA 3.987 3.987 3.761 0.226 RESID 57 (V): C 177.804 177.804 178.209 -0.405 RESID 57 (V): CA 65.327 65.327 66.249 -0.921 RESID 57 (V): CB 31.221 31.221 31.212 0.009 RESID 57 (V): H 9.778 9.778 7.893 1.885 RESID 58 (V): N 120.641 120.641 118.730 1.911 RESID 58 (V): HA 3.532 3.532 3.696 -0.164 RESID 58 (V): C 177.270 177.270 177.749 -0.479 RESID 58 (V): CA 65.910 65.910 67.074 -1.164 RESID 58 (V): CB 31.422 31.422 31.102 0.320 RESID 58 (V): H 7.540 7.540 8.214 -0.674 RESID 59 (R): N 118.263 118.263 119.038 -0.775 RESID 59 (R): HA 3.914 3.914 4.161 -0.247 RESID 59 (R): C 178.579 178.579 178.469 0.110 RESID 59 (R): CA 59.979 59.979 58.950 1.028 RESID 59 (R): CB 29.952 29.952 29.351 0.601 RESID 59 (R): H 7.536 7.536 7.753 -0.217 RESID 60 (S): N 113.091 113.091 117.184 -4.093 RESID 60 (S): HA 4.161 4.161 4.180 -0.019 RESID 60 (S): C 175.761 175.761 175.966 -0.205 RESID 60 (S): CA 61.435 61.435 61.834 -0.398 RESID 60 (S): CB 62.721 62.721 63.040 -0.319 RESID 60 (S): H 8.204 8.204 8.537 -0.333 RESID 61 (Y): N 123.436 123.436 122.504 0.932 RESID 61 (Y): HA 3.882 3.882 4.094 -0.212 RESID 61 (Y): C 177.731 177.731 177.509 0.222 RESID 61 (Y): CA 62.028 62.028 61.757 0.271 RESID 61 (Y): CB 39.155 39.155 38.447 0.708 RESID 61 (Y): H 8.024 8.024 8.293 -0.269 RESID 62 (V): N 115.253 115.253 118.438 -3.185 RESID 62 (V): HA 3.529 3.529 3.310 0.219 RESID 62 (V): C 176.990 176.990 177.692 -0.702 RESID 62 (V): CA 65.224 65.224 66.304 -1.080 RESID 62 (V): CB 31.436 31.436 31.007 0.429 RESID 62 (V): H 7.754 7.754 7.860 -0.106 RESID 63 (K): N 117.543 117.543 118.832 -1.289 RESID 63 (K): HA 4.029 4.029 3.948 0.081 RESID 63 (K): C 177.549 177.549 179.151 -1.602 RESID 63 (K): CA 58.327 58.327 58.802 -0.475 RESID 63 (K): CB 32.761 32.761 32.368 0.393 RESID 63 (K): H 7.367 7.367 7.905 -0.538 RESID 64 (E): N 116.093 116.093 115.692 0.401 RESID 64 (E): HA 4.114 4.114 4.293 -0.179 RESID 64 (E): C 177.547 177.547 177.616 -0.069 RESID 64 (E): CA 57.505 57.505 57.987 -0.482 RESID 64 (E): CB 30.377 30.377 31.064 -0.687 RESID 64 (E): H 7.701 7.701 7.998 -0.297 RESID 65 (V): N 116.739 116.739 117.686 -0.947 RESID 65 (V): HA 3.835 3.835 4.021 -0.186 RESID 65 (V): C 176.335 176.335 176.596 -0.261 RESID 65 (V): CA 63.496 63.496 63.030 0.466 RESID 65 (V): CB 32.243 32.243 33.014 -0.771 RESID 65 (V): H 7.608 7.608 7.872 -0.264 RESID 66 (S): N 114.353 114.353 116.517 -2.164 RESID 66 (S): HA 4.230 4.230 4.587 -0.357 RESID 66 (S): C 174.345 174.345 174.106 0.239 RESID 66 (S): CA 58.038 58.038 58.390 -0.352 RESID 66 (S): CB 63.898 63.898 61.321 2.577 RESID 66 (S): H 7.526 7.526 7.760 -0.234 RESID 67 (E): N 121.681 121.681 120.161 1.520 RESID 67 (E): HA 3.865 3.865 4.062 -0.197 RESID 67 (E): C 175.748 175.748 176.404 -0.656 RESID 67 (E): CA 57.845 57.845 56.986 0.859 RESID 67 (E): CB 29.380 29.380 29.641 -0.261 RESID 67 (E): H 7.966 7.966 7.618 0.348 RESID 68 (W): N 119.264 119.264 121.252 -1.988 RESID 68 (W): HA 4.935 4.935 4.405 0.530 RESID 68 (W): CA 53.856 53.856 55.117 -1.261 RESID 68 (W): CB 30.717 30.717 29.341 1.376 RESID 68 (W): H 7.633 7.633 7.586 0.047 RESID 69 (P): HA 4.442 4.442 4.211 0.231 RESID 69 (P): C 176.375 176.375 175.972 0.403 RESID 69 (P): CA 63.567 63.567 63.947 -0.380 RESID 69 (P): CB 31.513 31.513 31.621 -0.108 RESID 70 (T): N 114.312 114.312 115.295 -0.983 RESID 70 (T): HA 4.344 4.344 4.281 0.063 RESID 70 (T): C 172.275 172.275 174.057 -1.782 RESID 70 (T): CA 61.465 61.465 62.968 -1.503 RESID 70 (T): CB 70.433 70.433 69.641 0.792 RESID 70 (T): H 7.162 7.162 7.381 -0.219 RESID 71 (I): N 123.770 123.770 123.350 0.420 RESID 71 (I): HA 4.502 4.502 4.565 -0.063 RESID 71 (I): C 175.106 175.106 174.796 0.310 RESID 71 (I): CA 55.755 55.755 57.431 -1.676 RESID 71 (I): CB 40.077 40.077 40.279 -0.202 RESID 71 (I): H 8.398 8.398 8.328 0.070 RESID 72 (P): HA 5.558 5.558 4.910 0.647 RESID 72 (P): C 175.507 175.507 175.778 -0.271 RESID 72 (P): CA 62.438 62.438 62.505 -0.067 RESID 72 (P): CB 37.656 37.656 32.959 4.697 RESID 73 (Q): N 112.013 112.013 116.583 -4.570 RESID 73 (Q): HA 5.092 5.092 5.373 -0.281 RESID 73 (Q): C 174.559 174.559 174.757 -0.198 RESID 73 (Q): CA 55.529 55.529 54.880 0.649 RESID 73 (Q): CB 34.440 34.440 33.824 0.616 RESID 73 (Q): H 8.521 8.521 8.417 0.104 RESID 74 (L): N 124.684 124.684 121.707 2.977 RESID 74 (L): HA 5.332 5.332 5.321 0.011 RESID 74 (L): C 172.761 172.761 174.500 -1.739 RESID 74 (L): CA 54.555 54.555 53.822 0.733 RESID 74 (L): CB 47.043 47.043 46.270 0.773 RESID 74 (L): H 8.266 8.266 8.641 -0.375 RESID 75 (F): N 126.827 126.827 123.596 3.231 RESID 75 (F): HA 5.243 5.243 5.548 -0.305 RESID 75 (F): C 174.813 174.813 174.928 -0.115 RESID 75 (F): CA 57.068 57.068 56.545 0.523 RESID 75 (F): CB 42.649 42.649 43.549 -0.900 RESID 75 (F): H 9.692 9.692 9.387 0.305 RESID 76 (I): N 118.421 118.421 121.665 -3.244 RESID 76 (I): HA 5.103 5.103 4.991 0.112 RESID 76 (I): C 176.242 176.242 176.034 0.208 RESID 76 (I): CA 59.193 59.193 60.470 -1.277 RESID 76 (I): CB 40.525 40.525 41.756 -1.231 RESID 76 (I): H 8.612 8.612 9.074 -0.462 RESID 77 (K): N 129.856 129.856 125.933 3.923 RESID 77 (K): HA 4.192 4.192 3.976 0.216 RESID 77 (K): C 175.887 175.887 176.191 -0.304 RESID 77 (K): CA 56.601 56.601 57.160 -0.559 RESID 77 (K): CB 30.599 30.599 29.531 1.068 RESID 77 (K): H 10.357 10.357 9.248 1.109 RESID 78 (A): N 114.323 114.323 116.094 -1.771 RESID 78 (A): HA 3.838 3.838 4.162 -0.324 RESID 78 (A): C 175.949 175.949 176.764 -0.815 RESID 78 (A): CA 53.518 53.518 53.592 -0.074 RESID 78 (A): CB 18.235 18.235 18.150 0.085 RESID 78 (A): H 9.554 9.554 8.699 0.855 RESID 79 (E): N 120.498 120.498 118.661 1.837 RESID 79 (E): HA 4.764 4.764 4.764 0.000 RESID 79 (E): C 175.200 175.200 175.321 -0.121 RESID 79 (E): CA 54.771 54.771 54.405 0.366 RESID 79 (E): CB 32.002 32.002 32.204 -0.202 RESID 79 (E): H 8.219 8.219 7.763 0.456 RESID 80 (F): N 125.962 125.962 125.099 0.863 RESID 80 (F): HA 3.392 3.392 3.255 0.137 RESID 80 (F): C 175.280 175.280 174.750 0.530 RESID 80 (F): CA 58.259 58.259 58.504 -0.245 RESID 80 (F): CB 38.548 38.548 39.042 -0.494 RESID 80 (F): H 8.935 8.935 8.820 0.115 RESID 81 (V): N 128.637 128.637 126.803 1.834 RESID 81 (V): HA 3.769 3.769 3.695 0.074 RESID 81 (V): C 174.733 174.733 175.086 -0.353 RESID 81 (V): CA 63.039 63.039 62.425 0.614 RESID 81 (V): CB 32.638 32.638 32.932 -0.294 RESID 81 (V): H 8.288 8.288 8.118 0.170 RESID 82 (G): N 100.310 100.310 103.823 -3.513 RESID 82 (G): C 172.515 172.515 172.106 0.409 RESID 82 (G): CA 45.220 45.220 44.180 1.040 RESID 82 (G): H 5.816 5.816 6.492 -0.676 RESID 83 (G): N 104.342 104.342 105.701 -1.359 RESID 83 (G): C 173.758 173.758 174.767 -1.009 RESID 83 (G): CA 43.823 43.823 43.424 0.399 RESID 83 (G): H 7.401 7.401 8.066 -0.665 RESID 84 (L): N 118.350 118.350 121.466 -3.116 RESID 84 (L): HA 3.781 3.781 4.136 -0.355 RESID 84 (L): C 178.245 178.245 178.645 -0.400 RESID 84 (L): CA 58.254 58.254 57.904 0.350 RESID 84 (L): CB 42.602 42.602 41.656 0.946 RESID 84 (L): H 8.807 8.807 8.414 0.393 RESID 85 (D): N 118.373 118.373 118.185 0.188 RESID 85 (D): HA 4.266 4.266 4.394 -0.128 RESID 85 (D): C 178.296 178.296 178.464 -0.168 RESID 85 (D): CA 57.612 57.612 57.385 0.227 RESID 85 (D): CB 39.499 39.499 40.760 -1.261 RESID 85 (D): H 8.697 8.697 8.505 0.192 RESID 86 (I): N 120.495 120.495 119.462 1.033 RESID 86 (I): HA 3.846 3.846 3.856 -0.010 RESID 86 (I): C 177.657 177.657 177.987 -0.330 RESID 86 (I): CA 62.858 62.858 63.481 -0.623 RESID 86 (I): CB 37.513 37.513 37.362 0.151 RESID 86 (I): H 7.605 7.605 7.352 0.253 RESID 87 (V): N 120.596 120.596 116.490 4.106 RESID 87 (V): HA 3.307 3.307 3.616 -0.309 RESID 87 (V): C 177.629 177.629 177.687 -0.058 RESID 87 (V): CA 67.711 67.711 66.506 1.205 RESID 87 (V): CB 31.665 31.665 31.170 0.495 RESID 87 (V): H 7.934 7.934 8.026 -0.092 RESID 88 (T): N 112.971 112.971 112.619 0.352 RESID 88 (T): HA 3.822 3.822 4.031 -0.209 RESID 88 (T): C 176.896 176.896 176.607 0.289 RESID 88 (T): CA 66.898 66.898 65.964 0.934 RESID 88 (T): CB 68.370 68.370 68.786 -0.416 RESID 88 (T): H 8.719 8.719 7.743 0.976 RESID 89 (K): N 123.633 123.633 122.834 0.799 RESID 89 (K): HA 4.149 4.149 4.045 0.104 RESID 89 (K): C 179.648 179.648 178.991 0.657 RESID 89 (K): CA 59.626 59.626 59.637 -0.011 RESID 89 (K): CB 32.088 32.088 32.102 -0.014 RESID 89 (K): H 7.568 7.568 7.897 -0.329 RESID 90 (M): N 118.147 118.147 118.994 -0.847 RESID 90 (M): HA 4.333 4.333 4.139 0.194 RESID 90 (M): C 179.634 179.634 178.718 0.916 RESID 90 (M): CA 58.590 58.590 59.115 -0.525 RESID 90 (M): CB 34.033 34.033 32.574 1.459 RESID 90 (M): H 8.520 8.520 8.502 0.018 RESID 91 (L): N 124.789 124.789 121.903 2.886 RESID 91 (L): HA 4.200 4.200 3.955 0.245 RESID 91 (L): C 179.696 179.696 178.998 0.698 RESID 91 (L): CA 58.081 58.081 57.994 0.087 RESID 91 (L): CB 41.861 41.861 41.715 0.146 RESID 91 (L): H 8.792 8.792 8.081 0.711 RESID 92 (E): N 118.965 118.965 120.205 -1.240 RESID 92 (E): HA 4.017 4.017 3.981 0.036 RESID 92 (E): C 178.352 178.352 178.255 0.097 RESID 92 (E): CA 59.078 59.078 59.305 -0.227 RESID 92 (E): CB 29.691 29.691 29.792 -0.101 RESID 92 (E): H 7.999 7.999 8.655 -0.656 RESID 93 (S): N 111.381 111.381 112.232 -0.851 RESID 93 (S): HA 4.406 4.406 4.581 -0.175 RESID 93 (S): C 175.948 175.948 174.865 1.083 RESID 93 (S): CA 59.192 59.192 58.206 0.986 RESID 93 (S): CB 64.227 64.227 63.449 0.778 RESID 93 (S): H 8.270 8.270 7.902 0.368 RESID 94 (G): N 109.172 109.172 110.387 -1.215 RESID 94 (G): C 174.906 174.906 175.112 -0.206 RESID 94 (G): CA 45.383 45.383 46.815 -1.431 RESID 94 (G): H 7.406 7.406 8.385 -0.979 RESID 95 (D): N 122.640 122.640 122.106 0.534 RESID 95 (D): HA 4.479 4.479 4.439 0.040 RESID 95 (D): C 178.486 178.486 177.451 1.035 RESID 95 (D): CA 57.251 57.251 56.578 0.673 RESID 95 (D): CB 41.370 41.370 40.831 0.539 RESID 95 (D): H 8.337 8.337 7.752 0.585 RESID 96 (L): N 122.329 122.329 120.268 2.061 RESID 96 (L): HA 4.081 4.081 4.080 0.001 RESID 96 (L): C 177.070 177.070 178.198 -1.128 RESID 96 (L): CA 57.960 57.960 58.373 -0.413 RESID 96 (L): CB 40.902 40.902 41.526 -0.624 RESID 96 (L): H 7.992 7.992 7.932 0.060 RESID 97 (K): N 118.159 118.159 118.127 0.032 RESID 97 (K): HA 3.921 3.921 3.908 0.013 RESID 97 (K): C 178.245 178.245 178.998 -0.753 RESID 97 (K): CA 60.100 60.100 59.746 0.354 RESID 97 (K): CB 31.928 31.928 31.984 -0.056 RESID 97 (K): H 8.254 8.254 7.630 0.624 RESID 98 (K): N 117.677 117.677 119.654 -1.977 RESID 98 (K): HA 3.937 3.937 3.994 -0.057 RESID 98 (K): C 177.471 177.471 178.465 -0.994 RESID 98 (K): CA 59.930 59.930 59.363 0.567 RESID 98 (K): CB 32.740 32.740 32.395 0.346 RESID 98 (K): H 7.388 7.388 8.028 -0.640 RESID 99 (M): N 119.426 119.426 119.703 -0.277 RESID 99 (M): HA 4.138 4.138 4.087 0.051 RESID 99 (M): C 178.018 178.018 178.365 -0.347 RESID 99 (M): CA 59.151 59.151 58.981 0.170 RESID 99 (M): CB 32.550 32.550 32.448 0.102 RESID 99 (M): H 7.934 7.934 8.108 -0.174 RESID 100 (L): N 118.006 118.006 118.414 -0.408 RESID 100 (L): HA 3.791 3.791 3.853 -0.062 RESID 100 (L): C 178.592 178.592 178.878 -0.286 RESID 100 (L): CA 58.602 58.602 58.060 0.542 RESID 100 (L): CB 40.700 40.700 41.222 -0.522 RESID 100 (L): H 8.131 8.131 7.733 0.398 RESID 101 (R): N 118.551 118.551 118.214 0.337 RESID 101 (R): HA 4.126 4.126 4.041 0.085 RESID 101 (R): C 181.117 181.117 178.334 2.783 RESID 101 (R): CA 59.277 59.277 58.869 0.408 RESID 101 (R): CB 29.792 29.792 29.768 0.024 RESID 101 (R): H 8.045 8.045 7.458 0.587 RESID 102 (D): N 122.544 122.544 120.034 2.510 RESID 102 (D): HA 4.405 4.405 4.572 -0.167 RESID 102 (D): C 178.405 178.405 178.095 0.310 RESID 102 (D): CA 57.302 57.302 56.585 0.717 RESID 102 (D): CB 40.313 40.313 41.109 -0.796 RESID 102 (D): H 8.828 8.828 8.201 0.627 RESID 103 (K): N 116.177 116.177 117.418 -1.241 RESID 103 (K): HA 4.396 4.396 4.503 -0.107 RESID 103 (K): C 176.282 176.282 176.742 -0.460 RESID 103 (K): CA 55.324 55.324 54.880 0.444 RESID 103 (K): CB 32.715 32.715 32.857 -0.142 RESID 103 (K): H 7.847 7.847 8.155 -0.308 RESID 104 (G): N 108.597 108.597 107.341 1.256 RESID 104 (G): C 174.450 174.450 174.768 -0.318 RESID 104 (G): CA 46.323 46.323 45.253 1.070 RESID 104 (G): H 7.930 7.930 7.746 0.184 RESID 105 (I): N 123.232 123.232 119.309 3.923 RESID 105 (I): HA 4.109 4.109 4.248 -0.139 RESID 105 (I): C 175.374 175.374 176.887 -1.513 RESID 105 (I): CA 60.643 60.643 58.761 1.882 RESID 105 (I): CB 38.688 38.688 38.076 0.612 RESID 105 (I): H 8.323 8.323 7.938 0.385 RESID 106 (T): N 123.522 123.522 120.444 3.078 RESID 106 (T): HA 4.155 4.155 4.303 -0.148 RESID 106 (T): C 173.223 173.223 173.646 -0.423 RESID 106 (T): CA 63.189 63.189 63.542 -0.353 RESID 106 (T): CB 69.242 69.242 69.094 0.148 RESID 106 (T): H 8.521 8.521 8.428 0.093 RESID 107 (C): N 120.688 120.688 122.787 -2.099 RESID 107 (C): HA 4.867 4.867 5.282 -0.414 RESID 107 (C): C 173.798 173.798 173.458 0.340 RESID 107 (C): CA 56.552 56.552 56.097 0.455 RESID 107 (C): CB 30.462 30.462 31.568 -1.106 RESID 107 (C): H 8.247 8.247 8.122 0.125 RESID 108 (R): N 122.349 122.349 120.618 1.731 RESID 108 (R): HA 4.291 4.291 4.212 0.079 RESID 108 (R): C 175.547 175.547 176.153 -0.606 RESID 108 (R): CA 56.300 56.300 56.748 -0.448 RESID 108 (R): CB 31.276 31.276 30.558 0.718 RESID 108 (R): H 8.512 8.512 8.367 0.145 RESID 109 (D): N 121.453 121.453 120.542 0.911 RESID 109 (D): HA 4.625 4.625 4.457 0.168 RESID 109 (D): C 174.973 174.973 176.454 -1.481 RESID 109 (D): CA 54.239 54.239 54.750 -0.511 RESID 109 (D): CB 40.956 40.956 41.229 -0.273 RESID 109 (D): H 8.399 8.399 8.372 0.027 N HA C CA CB H RESID 3 (M): -0.524 -0.054 -0.847 0.955 0.568 0.274 RESID 4 (V): -3.300 0.001 0.325 0.265 0.711 -0.265 RESID 5 (K): -0.397 -0.456 -0.009 1.077 0.145 -0.048 RESID 6 (K): -1.138 -0.051 -1.214 0.517 1.175 0.044 RESID 7 (D): -2.560 -0.053 0.580 -0.169 0.428 -0.634 RESID 8 (I): 0.917 -0.341 0.041 -0.080 -0.268 0.047 RESID 9 (D): 0.054 -0.257 0.031 1.055 0.912 0.087 RESID 10 (D): -2.116 -0.272 1.091 0.362 -0.926 0.551 RESID 11 (T): 0.799 0.093 -0.853 -0.145 -0.559 -0.006 RESID 12 (I): 2.330 -0.129 0.172 0.020 -0.086 0.137 RESID 13 (K): -2.756 -0.098 0.009 0.455 0.279 0.104 RESID 14 (S): -1.925 0.074 -0.283 0.316 0.724 0.003 RESID 15 (E): 0.485 0.164 0.490 -1.183 -0.239 0.192 RESID 16 (D): 1.406 -0.398 1.173 2.473 -1.167 -0.304 RESID 17 (V): 0.360 -0.024 0.208 0.376 -1.369 0.915 RESID 18 (V): -1.318 -0.041 -0.408 -0.327 0.175 -0.484 RESID 19 (T): 0.399 0.620 -1.634 -2.002 0.921 0.085 RESID 20 (F): -1.095 -0.007 0.031 -0.373 0.497 -0.186 RESID 21 (I): -3.625 -0.054 -0.828 0.283 1.407 -0.250 RESID 22 (K): -7.359 0.197 -0.701 -0.067 2.252 -0.264 RESID 23 (G): 8.782 ----- -1.815 -0.019 ----- 1.087 RESID 24 (L): -2.844 0.209 0.730 -1.254 1.703 -0.825 RESID 25 (P): ----- -0.565 -0.366 1.380 -0.565 ----- RESID 26 (E): -6.241 -0.015 -0.247 -0.785 -0.570 0.509 RESID 27 (A): -0.787 -0.056 -2.635 0.930 -0.048 0.056 RESID 28 (P): ----- 0.035 2.207 0.487 -0.829 ----- RESID 29 (M): 0.711 0.194 -1.163 -1.667 0.031 0.189 RESID 30 (C): -2.886 0.186 1.461 1.096 1.857 -0.186 RESID 31 (A): ----- 0.092 1.493 0.021 0.475 ----- RESID 32 (Y): 5.232 0.048 0.498 -0.731 -0.679 0.987 RESID 33 (S): 9.743 -0.086 -1.465 2.942 0.024 2.506 RESID 34 (K): -1.185 -0.124 -1.846 0.427 0.044 0.361 RESID 35 (R): -1.666 0.054 -0.772 0.737 0.140 -0.086 RESID 36 (M): -1.986 -0.064 -1.033 -0.057 -0.572 0.034 RESID 37 (I): -0.232 -0.029 -0.507 -1.876 -1.267 -0.322 RESID 38 (D): -1.334 -0.072 1.406 0.182 -0.787 0.152 RESID 39 (V): 1.048 -0.120 -0.782 0.466 -0.258 0.460 RESID 40 (L): -0.851 -0.158 0.906 0.257 -0.491 0.274 RESID 41 (E): -3.065 0.153 2.147 -0.905 -0.555 0.085 RESID 42 (A): 2.887 0.024 0.762 0.131 -0.952 0.109 RESID 43 (L): 0.459 -0.130 0.442 1.355 1.342 -0.006 RESID 44 (G): 1.049 ----- 0.331 0.912 ----- 0.316 RESID 45 (L): -0.635 -0.397 0.196 0.762 -0.220 -0.467 RESID 46 (E): -2.205 0.197 0.913 -0.310 -0.247 -0.507 RESID 47 (Y): -0.506 0.267 -0.533 0.138 1.410 0.108 RESID 48 (T): -0.545 -0.236 -1.353 0.364 0.291 -0.085 RESID 49 (S): 0.780 0.404 0.402 -1.218 1.818 0.100 RESID 50 (F): -0.895 0.099 -0.721 0.129 2.143 -0.513 RESID 51 (D): -3.851 0.048 0.524 -0.309 0.615 -0.511 RESID 52 (V): -2.388 0.107 0.537 -1.243 -0.147 0.679 RESID 53 (L): -0.593 -0.133 1.390 0.165 -0.726 0.439 RESID 54 (A): -1.786 -0.089 0.779 0.181 0.047 -0.254 RESID 55 (H): -1.644 0.315 1.075 -0.725 2.021 -0.837 RESID 56 (P): ----- 0.093 ----- -0.094 -0.298 ----- RESID 57 (V): ----- 0.226 -0.405 -0.921 0.009 1.885 RESID 58 (V): 1.911 -0.164 -0.479 -1.164 0.320 -0.674 RESID 59 (R): -0.775 -0.247 0.110 1.028 0.601 -0.217 RESID 60 (S): -4.093 -0.019 -0.205 -0.398 -0.319 -0.333 RESID 61 (Y): 0.932 -0.212 0.222 0.271 0.708 -0.269 RESID 62 (V): -3.185 0.219 -0.702 -1.080 0.429 -0.106 RESID 63 (K): -1.289 0.081 -1.602 -0.475 0.393 -0.538 RESID 64 (E): 0.401 -0.179 -0.069 -0.482 -0.687 -0.297 RESID 65 (V): -0.947 -0.186 -0.261 0.466 -0.771 -0.264 RESID 66 (S): -2.164 -0.357 0.239 -0.352 2.577 -0.234 RESID 67 (E): 1.520 -0.197 -0.656 0.859 -0.261 0.348 RESID 68 (W): -1.988 0.530 ----- -1.261 1.376 0.047 RESID 69 (P): ----- 0.231 0.403 -0.380 -0.108 ----- RESID 70 (T): -0.983 0.063 -1.782 -1.503 0.792 -0.219 RESID 71 (I): 0.420 -0.063 0.310 -1.676 -0.202 0.070 RESID 72 (P): ----- 0.647 -0.271 -0.067 4.697 ----- RESID 73 (Q): -4.570 -0.281 -0.198 0.649 0.616 0.104 RESID 74 (L): 2.977 0.011 -1.739 0.733 0.773 -0.375 RESID 75 (F): 3.231 -0.305 -0.115 0.523 -0.900 0.305 RESID 76 (I): -3.244 0.112 0.208 -1.277 -1.231 -0.462 RESID 77 (K): 3.923 0.216 -0.304 -0.559 1.068 1.109 RESID 78 (A): -1.771 -0.324 -0.815 -0.074 0.085 0.855 RESID 79 (E): 1.837 0.000 -0.121 0.366 -0.202 0.456 RESID 80 (F): 0.863 0.137 0.530 -0.245 -0.494 0.115 RESID 81 (V): 1.834 0.074 -0.353 0.614 -0.294 0.170 RESID 82 (G): -3.513 ----- 0.409 1.040 ----- -0.676 RESID 83 (G): -1.359 ----- -1.009 0.399 ----- -0.665 RESID 84 (L): -3.116 -0.355 -0.400 0.350 0.946 0.393 RESID 85 (D): 0.188 -0.128 -0.168 0.227 -1.261 0.192 RESID 86 (I): 1.033 -0.010 -0.330 -0.623 0.151 0.253 RESID 87 (V): 4.106 -0.309 -0.058 1.205 0.495 -0.092 RESID 88 (T): 0.352 -0.209 0.289 0.934 -0.416 0.976 RESID 89 (K): 0.799 0.104 0.657 -0.011 -0.014 -0.329 RESID 90 (M): -0.847 0.194 0.916 -0.525 1.459 0.018 RESID 91 (L): 2.886 0.245 0.698 0.087 0.146 0.711 RESID 92 (E): -1.240 0.036 0.097 -0.227 -0.101 -0.656 RESID 93 (S): -0.851 -0.175 1.083 0.986 0.778 0.368 RESID 94 (G): -1.215 ----- -0.206 -1.431 ----- -0.979 RESID 95 (D): 0.534 0.040 1.035 0.673 0.539 0.585 RESID 96 (L): 2.061 0.001 -1.128 -0.413 -0.624 0.060 RESID 97 (K): 0.032 0.013 -0.753 0.354 -0.056 0.624 RESID 98 (K): -1.977 -0.057 -0.994 0.567 0.346 -0.640 RESID 99 (M): -0.277 0.051 -0.347 0.170 0.102 -0.174 RESID 100 (L): -0.408 -0.062 -0.286 0.542 -0.522 0.398 RESID 101 (R): 0.337 0.085 2.783 0.408 0.024 0.587 RESID 102 (D): 2.510 -0.167 0.310 0.717 -0.796 0.627 RESID 103 (K): -1.241 -0.107 -0.460 0.444 -0.142 -0.308 RESID 104 (G): 1.256 ----- -0.318 1.070 ----- 0.184 RESID 105 (I): 3.923 -0.139 -1.513 1.882 0.612 0.385 RESID 106 (T): 3.078 -0.148 -0.423 -0.353 0.148 0.093 RESID 107 (C): -2.099 -0.414 0.340 0.455 -1.106 0.125 RESID 108 (R): 1.731 0.079 -0.606 -0.448 0.718 0.145 RESID 109 (D): 0.911 0.168 -1.481 -0.511 -0.273 0.027 DATA CS_STAT_INFO N RMS: 2.580 ppm Count: 100 Average Difference: 0.264 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 114 Average Difference: -0.004 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 106 Average Difference: 0.082 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 0.855 ppm Count: 108 Average Difference: -0.066 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 102 Average Difference: -0.204 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 101 Average Difference: -0.075 +/- 0.534 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.529 -0.117 RESID 2 (A): C 177.283 177.283 175.237 2.046 RESID 2 (A): CA 52.284 52.284 51.867 0.417 RESID 2 (A): CB 19.504 19.504 21.209 -1.705 RESID 3 (M): N 121.052 121.052 122.838 -1.786 RESID 3 (M): HA 4.458 4.458 4.617 -0.160 RESID 3 (M): C 175.185 175.185 176.030 -0.845 RESID 3 (M): CA 56.001 56.001 55.337 0.664 RESID 3 (M): CB 34.282 34.282 33.220 1.062 RESID 3 (M): H 8.313 8.313 8.207 0.106 RESID 4 (V): N 116.976 116.976 120.997 -4.021 RESID 4 (V): HA 4.642 4.642 4.679 -0.037 RESID 4 (V): C 176.976 176.976 176.655 0.321 RESID 4 (V): CA 59.752 59.752 59.505 0.247 RESID 4 (V): CB 34.878 34.878 34.156 0.722 RESID 4 (V): H 8.432 8.432 8.934 -0.502 RESID 5 (K): N 123.795 123.795 123.468 0.327 RESID 5 (K): HA 3.586 3.586 4.051 -0.465 RESID 5 (K): C 178.205 178.205 178.172 0.033 RESID 5 (K): CA 61.062 61.062 59.999 1.062 RESID 5 (K): CB 32.223 32.223 32.016 0.207 RESID 5 (K): H 8.725 8.725 8.765 -0.040 RESID 6 (K): N 117.559 117.559 118.554 -0.995 RESID 6 (K): HA 4.074 4.074 4.067 0.007 RESID 6 (K): C 176.976 176.976 178.212 -1.236 RESID 6 (K): CA 59.019 59.019 59.546 -0.527 RESID 6 (K): CB 32.658 32.658 32.020 0.638 RESID 6 (K): H 8.395 8.395 8.437 -0.042 RESID 7 (D): N 116.710 116.710 119.146 -2.436 RESID 7 (D): HA 4.364 4.364 4.479 -0.115 RESID 7 (D): C 179.180 179.180 178.228 0.952 RESID 7 (D): CA 57.410 57.410 57.398 0.012 RESID 7 (D): CB 40.875 40.875 40.714 0.161 RESID 7 (D): H 7.415 7.415 8.049 -0.634 RESID 8 (I): N 120.990 120.990 119.812 1.178 RESID 8 (I): HA 3.277 3.277 3.619 -0.342 RESID 8 (I): C 177.537 177.537 177.331 0.206 RESID 8 (I): CA 64.560 64.560 64.443 0.117 RESID 8 (I): CB 37.069 37.069 37.779 -0.710 RESID 8 (I): H 7.302 7.302 7.428 -0.126 RESID 9 (D): N 120.214 120.214 121.673 -1.459 RESID 9 (D): HA 4.207 4.207 4.482 -0.275 RESID 9 (D): C 178.564 178.564 178.474 0.090 RESID 9 (D): CA 58.008 58.008 57.868 0.140 RESID 9 (D): CB 41.882 41.882 41.163 0.719 RESID 9 (D): H 7.884 7.884 8.415 -0.531 RESID 10 (D): N 117.314 117.314 117.059 0.255 RESID 10 (D): HA 4.324 4.324 4.553 -0.229 RESID 10 (D): C 179.340 179.340 178.276 1.064 RESID 10 (D): CA 57.186 57.186 56.779 0.407 RESID 10 (D): CB 39.913 39.913 40.565 -0.652 RESID 10 (D): H 8.856 8.856 8.310 0.546 RESID 11 (T): N 119.032 119.032 117.073 1.959 RESID 11 (T): HA 4.061 4.061 4.147 -0.086 RESID 11 (T): C 175.574 175.574 176.018 -0.444 RESID 11 (T): CA 67.210 67.210 66.766 0.444 RESID 11 (T): CB 68.319 68.319 68.892 -0.574 RESID 11 (T): H 7.670 7.670 7.379 0.291 RESID 12 (I): N 122.228 122.228 121.246 0.982 RESID 12 (I): HA 3.639 3.639 3.612 0.027 RESID 12 (I): C 177.455 177.455 177.682 -0.227 RESID 12 (I): CA 64.909 64.909 65.306 -0.398 RESID 12 (I): CB 37.578 37.578 37.569 0.009 RESID 12 (I): H 8.303 8.303 8.247 0.056 RESID 13 (K): N 114.462 114.462 117.159 -2.697 RESID 13 (K): HA 4.134 4.134 4.180 -0.046 RESID 13 (K): C 177.547 177.547 177.331 0.216 RESID 13 (K): CA 58.400 58.400 58.544 -0.144 RESID 13 (K): CB 33.006 33.006 32.523 0.483 RESID 13 (K): H 7.709 7.709 7.642 0.067 RESID 14 (S): N 112.642 112.642 111.594 1.048 RESID 14 (S): HA 4.551 4.551 4.590 -0.039 RESID 14 (S): C 174.532 174.532 174.491 0.041 RESID 14 (S): CA 59.744 59.744 58.483 1.261 RESID 14 (S): CB 65.009 65.009 65.274 -0.265 RESID 14 (S): H 7.749 7.749 7.625 0.124 RESID 15 (E): N 121.266 121.266 122.010 -0.744 RESID 15 (E): HA 4.564 4.564 4.322 0.242 RESID 15 (E): C 176.789 176.789 176.217 0.572 RESID 15 (E): CA 54.445 54.445 55.958 -1.512 RESID 15 (E): CB 30.326 30.326 30.643 -0.317 RESID 15 (E): H 8.101 8.101 8.072 0.029 RESID 16 (D): N 122.253 122.253 121.139 1.114 RESID 16 (D): HA 4.340 4.340 4.691 -0.351 RESID 16 (D): C 176.469 176.469 176.042 0.427 RESID 16 (D): CA 58.759 58.759 56.516 2.243 RESID 16 (D): CB 40.818 40.818 41.980 -1.162 RESID 16 (D): H 8.685 8.685 8.812 -0.127 RESID 17 (V): N 118.536 118.536 117.516 1.020 RESID 17 (V): HA 4.915 4.915 4.899 0.016 RESID 17 (V): C 174.452 174.452 173.870 0.582 RESID 17 (V): CA 61.903 61.903 61.316 0.587 RESID 17 (V): CB 34.377 34.377 35.377 -1.000 RESID 17 (V): H 8.547 8.547 7.672 0.875 RESID 18 (V): N 125.917 125.917 126.882 -0.965 RESID 18 (V): HA 5.255 5.255 5.179 0.076 RESID 18 (V): C 174.158 174.158 174.380 -0.222 RESID 18 (V): CA 60.102 60.102 60.871 -0.769 RESID 18 (V): CB 36.055 36.055 36.076 -0.021 RESID 18 (V): H 8.755 8.755 9.271 -0.516 RESID 19 (T): N 120.107 120.107 119.316 0.791 RESID 19 (T): HA 5.795 5.795 5.222 0.573 RESID 19 (T): C 171.126 171.126 172.722 -1.596 RESID 19 (T): CA 58.118 58.118 60.275 -2.157 RESID 19 (T): CB 72.547 72.547 71.260 1.287 RESID 19 (T): H 8.938 8.938 8.670 0.268 RESID 20 (F): N 125.287 125.287 126.977 -1.690 RESID 20 (F): HA 5.504 5.504 5.433 0.071 RESID 20 (F): C 175.200 175.200 175.333 -0.133 RESID 20 (F): CA 56.498 56.498 57.082 -0.584 RESID 20 (F): CB 41.661 41.661 40.220 1.441 RESID 20 (F): H 8.230 8.230 8.828 -0.598 RESID 21 (I): N 114.660 114.660 117.012 -2.352 RESID 21 (I): HA 4.812 4.812 4.884 -0.072 RESID 21 (I): C 173.918 173.918 174.353 -0.435 RESID 21 (I): CA 59.363 59.363 59.069 0.294 RESID 21 (I): CB 43.820 43.820 42.523 1.297 RESID 21 (I): H 9.042 9.042 9.369 -0.327 RESID 22 (K): N 117.197 117.197 122.789 -5.592 RESID 22 (K): HA 4.603 4.603 4.568 0.035 RESID 22 (K): C 175.935 175.935 175.714 0.221 RESID 22 (K): CA 56.698 56.698 55.658 1.040 RESID 22 (K): CB 33.193 33.193 31.480 1.714 RESID 22 (K): H 8.581 8.581 8.572 0.009 RESID 23 (G): N 117.108 117.108 108.023 9.085 RESID 23 (G): C 170.793 170.793 172.619 -1.826 RESID 23 (G): CA 44.637 44.637 44.712 -0.075 RESID 23 (G): H 9.178 9.178 7.562 1.616 RESID 24 (L): N 117.859 117.859 121.555 -3.696 RESID 24 (L): HA 4.860 4.860 4.610 0.250 RESID 24 (L): C 176.709 176.709 176.656 0.053 RESID 24 (L): CA 51.950 51.950 53.662 -1.712 RESID 24 (L): CB 43.008 43.008 41.324 1.684 RESID 24 (L): H 7.162 7.162 8.091 -0.929 RESID 25 (P): HA 3.953 3.953 4.456 -0.503 RESID 25 (P): C 177.190 177.190 177.790 -0.600 RESID 25 (P): CA 66.322 66.322 65.079 1.243 RESID 25 (P): CB 31.724 31.724 32.207 -0.483 RESID 26 (E): N 111.260 111.260 118.166 -6.906 RESID 26 (E): HA 4.205 4.205 4.251 -0.046 RESID 26 (E): C 176.429 176.429 176.715 -0.286 RESID 26 (E): CA 56.743 56.743 57.339 -0.596 RESID 26 (E): CB 28.698 28.698 29.374 -0.676 RESID 26 (E): H 8.807 8.807 8.447 0.360 RESID 27 (A): N 122.547 122.547 123.101 -0.554 RESID 27 (A): HA 4.587 4.587 4.635 -0.048 RESID 27 (A): C 172.342 172.342 175.091 -2.749 RESID 27 (A): CA 50.884 50.884 49.840 1.044 RESID 27 (A): CB 18.695 18.695 18.648 0.047 RESID 27 (A): H 7.856 7.856 7.777 0.079 RESID 28 (P): HA 4.642 4.642 4.541 0.101 RESID 28 (P): C 178.512 178.512 176.404 2.108 RESID 28 (P): CA 63.106 63.106 63.066 0.040 RESID 28 (P): CB 32.065 32.065 32.557 -0.492 RESID 29 (M): N 119.426 119.426 117.703 1.723 RESID 29 (M): HA 4.758 4.758 4.530 0.228 RESID 29 (M): C 175.374 175.374 175.917 -0.543 RESID 29 (M): CA 54.594 54.594 55.871 -1.277 RESID 29 (M): CB 33.036 33.036 32.944 0.092 RESID 29 (M): H 8.828 8.828 8.730 0.098 RESID 30 (C): N 116.089 116.089 119.007 -2.918 RESID 30 (C): HA 4.852 4.852 4.648 0.204 RESID 30 (C): C 176.028 176.028 174.538 1.490 RESID 30 (C): CA 58.725 58.725 57.561 1.164 RESID 30 (C): CB 33.259 33.259 31.277 1.982 RESID 30 (C): H 7.455 7.455 7.592 -0.137 RESID 31 (A): HA 4.080 4.080 3.991 0.089 RESID 31 (A): C 180.222 180.222 178.915 1.307 RESID 31 (A): CA 54.694 54.694 55.044 -0.350 RESID 31 (A): CB 18.681 18.681 18.438 0.243 RESID 32 (Y): N 121.972 121.972 116.714 5.258 RESID 32 (Y): HA 4.333 4.333 4.246 0.087 RESID 32 (Y): C 178.673 178.673 178.284 0.389 RESID 32 (Y): CA 59.929 59.929 60.747 -0.818 RESID 32 (Y): CB 37.037 37.037 37.439 -0.402 RESID 32 (Y): H 8.846 8.846 8.205 0.641 RESID 33 (S): N 125.375 125.375 115.493 9.882 RESID 33 (S): HA 4.013 4.013 4.213 -0.200 RESID 33 (S): C 174.906 174.906 176.223 -1.317 RESID 33 (S): CA 64.417 64.417 62.468 1.949 RESID 33 (S): CB 62.687 62.687 62.465 0.222 RESID 33 (S): H 10.272 10.272 7.751 2.521 RESID 34 (K): N 121.216 121.216 122.955 -1.739 RESID 34 (K): HA 3.853 3.853 4.009 -0.156 RESID 34 (K): C 177.083 177.083 178.781 -1.698 RESID 34 (K): CA 59.663 59.663 58.976 0.687 RESID 34 (K): CB 32.150 32.150 32.240 -0.090 RESID 34 (K): H 8.024 8.024 7.869 0.155 RESID 35 (R): N 117.269 117.269 119.498 -2.229 RESID 35 (R): HA 4.149 4.149 4.102 0.047 RESID 35 (R): C 178.058 178.058 179.169 -1.111 RESID 35 (R): CA 58.976 58.976 58.470 0.506 RESID 35 (R): CB 29.712 29.712 29.722 -0.010 RESID 35 (R): H 7.559 7.559 8.299 -0.740 RESID 36 (M): N 117.954 117.954 119.280 -1.326 RESID 36 (M): HA 4.068 4.068 4.154 -0.086 RESID 36 (M): C 176.963 176.963 178.067 -1.104 RESID 36 (M): CA 58.195 58.195 57.476 0.719 RESID 36 (M): CB 31.742 31.742 32.004 -0.262 RESID 36 (M): H 8.027 8.027 8.140 -0.113 RESID 37 (I): N 118.650 118.650 118.622 0.028 RESID 37 (I): HA 3.520 3.520 3.520 -0.000 RESID 37 (I): C 177.631 177.631 177.745 -0.114 RESID 37 (I): CA 61.873 61.873 63.444 -1.571 RESID 37 (I): CB 35.172 35.172 35.884 -0.712 RESID 37 (I): H 7.825 7.825 7.862 -0.037 RESID 38 (D): N 119.229 119.229 120.097 -0.868 RESID 38 (D): HA 4.330 4.330 4.324 0.006 RESID 38 (D): C 180.208 180.208 178.671 1.537 RESID 38 (D): CA 57.530 57.530 57.918 -0.388 RESID 38 (D): CB 39.970 39.970 40.768 -0.798 RESID 38 (D): H 8.629 8.629 8.404 0.225 RESID 39 (V): N 121.475 121.475 119.324 2.151 RESID 39 (V): HA 3.575 3.575 3.698 -0.123 RESID 39 (V): C 177.056 177.056 178.130 -1.074 RESID 39 (V): CA 66.810 66.810 65.923 0.887 RESID 39 (V): CB 31.495 31.495 31.515 -0.020 RESID 39 (V): H 7.879 7.879 7.414 0.465 RESID 40 (L): N 118.145 118.145 118.709 -0.564 RESID 40 (L): HA 3.774 3.774 3.972 -0.198 RESID 40 (L): C 179.794 179.794 179.047 0.747 RESID 40 (L): CA 58.164 58.164 57.865 0.299 RESID 40 (L): CB 40.597 40.597 41.026 -0.429 RESID 40 (L): H 7.574 7.574 7.298 0.276 RESID 41 (E): N 116.305 116.305 118.944 -2.639 RESID 41 (E): HA 4.297 4.297 4.260 0.037 RESID 41 (E): C 181.117 181.117 178.928 2.189 RESID 41 (E): CA 58.552 58.552 58.161 0.391 RESID 41 (E): CB 29.121 29.121 29.551 -0.430 RESID 41 (E): H 8.871 8.871 8.523 0.348 RESID 42 (A): N 124.797 124.797 121.022 3.775 RESID 42 (A): HA 4.165 4.165 4.196 -0.031 RESID 42 (A): C 180.275 180.275 178.631 1.644 RESID 42 (A): CA 54.980 54.980 54.321 0.659 RESID 42 (A): CB 17.659 17.659 18.938 -1.279 RESID 42 (A): H 8.285 8.285 8.354 -0.069 RESID 43 (L): N 115.767 115.767 115.337 0.430 RESID 43 (L): HA 4.249 4.249 4.458 -0.209 RESID 43 (L): C 177.177 177.177 176.655 0.522 RESID 43 (L): CA 55.406 55.406 53.935 1.471 RESID 43 (L): CB 43.483 43.483 42.461 1.022 RESID 43 (L): H 7.528 7.528 7.462 0.066 RESID 44 (G): N 108.593 108.593 107.445 1.148 RESID 44 (G): C 175.011 175.011 174.653 0.358 RESID 44 (G): CA 46.341 46.341 45.403 0.938 RESID 44 (G): H 7.927 7.927 7.422 0.505 RESID 45 (L): N 117.269 117.269 117.627 -0.358 RESID 45 (L): HA 4.452 4.452 4.867 -0.415 RESID 45 (L): C 176.976 176.976 176.838 0.138 RESID 45 (L): CA 54.400 54.400 53.343 1.057 RESID 45 (L): CB 42.716 42.716 43.276 -0.560 RESID 45 (L): H 7.482 7.482 8.042 -0.560 RESID 46 (E): N 121.177 121.177 121.154 0.023 RESID 46 (E): HA 4.463 4.463 4.420 0.043 RESID 46 (E): C 176.135 176.135 175.173 0.962 RESID 46 (E): CA 55.524 55.524 55.399 0.125 RESID 46 (E): CB 30.233 30.233 30.323 -0.090 RESID 46 (E): H 8.250 8.250 8.718 -0.468 RESID 47 (Y): N 119.617 119.617 120.017 -0.400 RESID 47 (Y): HA 5.298 5.298 5.338 -0.040 RESID 47 (Y): C 173.798 173.798 174.954 -1.156 RESID 47 (Y): CA 55.824 55.824 55.317 0.507 RESID 47 (Y): CB 41.071 41.071 40.365 0.706 RESID 47 (Y): H 7.874 7.874 7.743 0.131 RESID 48 (T): N 117.577 117.577 118.532 -0.955 RESID 48 (T): HA 4.266 4.266 4.440 -0.174 RESID 48 (T): C 171.941 171.941 173.189 -1.248 RESID 48 (T): CA 62.299 62.299 61.741 0.558 RESID 48 (T): CB 70.899 70.899 70.159 0.740 RESID 48 (T): H 8.549 8.549 8.442 0.107 RESID 49 (S): N 121.488 121.488 121.595 -0.107 RESID 49 (S): HA 5.516 5.516 4.909 0.607 RESID 49 (S): C 173.691 173.691 173.385 0.306 RESID 49 (S): CA 55.758 55.758 57.272 -1.514 RESID 49 (S): CB 66.386 66.386 64.170 2.216 RESID 49 (S): H 8.536 8.536 8.564 -0.028 RESID 50 (F): N 124.791 124.791 124.396 0.395 RESID 50 (F): HA 4.715 4.715 4.699 0.016 RESID 50 (F): C 173.608 173.608 173.633 -0.025 RESID 50 (F): CA 57.339 57.339 57.032 0.307 RESID 50 (F): CB 43.529 43.529 43.119 0.410 RESID 50 (F): H 8.627 8.627 8.979 -0.352 RESID 51 (D): N 120.606 120.606 123.123 -2.517 RESID 51 (D): HA 5.370 5.370 5.535 -0.165 RESID 51 (D): C 178.779 178.779 177.566 1.213 RESID 51 (D): CA 52.234 52.234 52.464 -0.230 RESID 51 (D): CB 42.175 42.175 41.767 0.408 RESID 51 (D): H 8.415 8.415 8.669 -0.254 RESID 52 (V): N 119.623 119.623 120.252 -0.629 RESID 52 (V): HA 4.106 4.106 4.118 -0.012 RESID 52 (V): C 176.682 176.682 176.349 0.333 RESID 52 (V): CA 63.327 63.327 64.246 -0.918 RESID 52 (V): CB 31.774 31.774 32.056 -0.282 RESID 52 (V): H 9.307 9.307 8.382 0.925 RESID 53 (L): N 118.392 118.392 119.283 -0.891 RESID 53 (L): HA 4.258 4.258 4.359 -0.101 RESID 53 (L): C 179.153 179.153 177.504 1.649 RESID 53 (L): CA 55.763 55.763 56.022 -0.259 RESID 53 (L): CB 41.035 41.035 41.399 -0.364 RESID 53 (L): H 9.008 9.008 8.069 0.939 RESID 54 (A): N 119.577 119.577 119.824 -0.247 RESID 54 (A): HA 4.240 4.240 4.471 -0.231 RESID 54 (A): C 177.657 177.657 176.810 0.847 RESID 54 (A): CA 53.388 53.388 52.606 0.782 RESID 54 (A): CB 20.119 20.119 20.847 -0.728 RESID 54 (A): H 7.304 7.304 7.540 -0.236 RESID 55 (H): N 114.383 114.383 117.341 -2.958 RESID 55 (H): HA 5.124 5.124 4.813 0.311 RESID 55 (H): C 174.238 174.238 173.007 1.231 RESID 55 (H): CA 54.094 54.094 54.885 -0.791 RESID 55 (H): CB 33.789 33.789 32.824 0.965 RESID 55 (H): H 6.894 6.894 7.845 -0.951 RESID 56 (P): HA 4.326 4.326 4.325 0.001 RESID 56 (P): CA 65.262 65.262 65.265 -0.003 RESID 56 (P): CB 32.041 32.041 32.343 -0.302 RESID 57 (V): HA 3.987 3.987 3.764 0.223 RESID 57 (V): C 177.804 177.804 177.966 -0.162 RESID 57 (V): CA 65.327 65.327 67.068 -1.741 RESID 57 (V): CB 31.221 31.221 31.627 -0.405 RESID 57 (V): H 9.778 9.778 7.546 2.232 RESID 58 (V): N 120.641 120.641 119.520 1.121 RESID 58 (V): HA 3.532 3.532 3.714 -0.182 RESID 58 (V): C 177.270 177.270 177.599 -0.329 RESID 58 (V): CA 65.910 65.910 66.806 -0.896 RESID 58 (V): CB 31.422 31.422 31.524 -0.102 RESID 58 (V): H 7.540 7.540 7.773 -0.233 RESID 59 (R): N 118.263 118.263 119.421 -1.158 RESID 59 (R): HA 3.914 3.914 4.049 -0.135 RESID 59 (R): C 178.579 178.579 178.481 0.098 RESID 59 (R): CA 59.979 59.979 59.586 0.393 RESID 59 (R): CB 29.952 29.952 29.643 0.309 RESID 59 (R): H 7.536 7.536 7.610 -0.074 RESID 60 (S): N 113.091 113.091 117.372 -4.281 RESID 60 (S): HA 4.161 4.161 4.187 -0.026 RESID 60 (S): C 175.761 175.761 176.241 -0.480 RESID 60 (S): CA 61.435 61.435 62.240 -0.805 RESID 60 (S): CB 62.721 62.721 62.888 -0.167 RESID 60 (S): H 8.204 8.204 8.319 -0.115 RESID 61 (Y): N 123.436 123.436 122.996 0.440 RESID 61 (Y): HA 3.882 3.882 4.075 -0.193 RESID 61 (Y): C 177.731 177.731 177.236 0.495 RESID 61 (Y): CA 62.028 62.028 61.916 0.112 RESID 61 (Y): CB 39.155 39.155 38.547 0.608 RESID 61 (Y): H 8.024 8.024 8.327 -0.303 RESID 62 (V): N 115.253 115.253 114.246 1.007 RESID 62 (V): HA 3.529 3.529 3.692 -0.163 RESID 62 (V): C 176.990 176.990 177.977 -0.987 RESID 62 (V): CA 65.224 65.224 64.943 0.281 RESID 62 (V): CB 31.436 31.436 31.284 0.152 RESID 62 (V): H 7.754 7.754 7.399 0.355 RESID 63 (K): N 117.543 117.543 119.551 -2.008 RESID 63 (K): HA 4.029 4.029 4.172 -0.143 RESID 63 (K): C 177.549 177.549 178.929 -1.380 RESID 63 (K): CA 58.327 58.327 58.588 -0.261 RESID 63 (K): CB 32.761 32.761 32.431 0.330 RESID 63 (K): H 7.367 7.367 7.404 -0.037 RESID 64 (E): N 116.093 116.093 116.508 -0.415 RESID 64 (E): HA 4.114 4.114 4.263 -0.149 RESID 64 (E): C 177.547 177.547 177.611 -0.064 RESID 64 (E): CA 57.505 57.505 58.229 -0.724 RESID 64 (E): CB 30.377 30.377 31.213 -0.836 RESID 64 (E): H 7.701 7.701 8.342 -0.641 RESID 65 (V): N 116.739 116.739 118.730 -1.991 RESID 65 (V): HA 3.835 3.835 3.963 -0.128 RESID 65 (V): C 176.335 176.335 177.314 -0.979 RESID 65 (V): CA 63.496 63.496 64.063 -0.567 RESID 65 (V): CB 32.243 32.243 32.458 -0.215 RESID 65 (V): H 7.608 7.608 8.042 -0.434 RESID 66 (S): N 114.353 114.353 114.539 -0.186 RESID 66 (S): HA 4.230 4.230 4.408 -0.178 RESID 66 (S): C 174.345 174.345 175.291 -0.946 RESID 66 (S): CA 58.038 58.038 59.066 -1.028 RESID 66 (S): CB 63.898 63.898 64.773 -0.875 RESID 66 (S): H 7.526 7.526 7.590 -0.064 RESID 67 (E): N 121.681 121.681 115.979 5.702 RESID 67 (E): HA 3.865 3.865 3.918 -0.053 RESID 67 (E): C 175.748 175.748 175.814 -0.066 RESID 67 (E): CA 57.845 57.845 57.555 0.290 RESID 67 (E): CB 29.380 29.380 27.688 1.692 RESID 67 (E): H 7.966 7.966 7.847 0.119 RESID 68 (W): N 119.264 119.264 122.085 -2.821 RESID 68 (W): HA 4.935 4.935 4.644 0.291 RESID 68 (W): CA 53.856 53.856 55.680 -1.824 RESID 68 (W): CB 30.717 30.717 29.990 0.727 RESID 68 (W): H 7.633 7.633 7.362 0.271 RESID 69 (P): HA 4.442 4.442 4.301 0.141 RESID 69 (P): C 176.375 176.375 176.181 0.194 RESID 69 (P): CA 63.567 63.567 63.839 -0.272 RESID 69 (P): CB 31.513 31.513 31.762 -0.249 RESID 70 (T): N 114.312 114.312 116.286 -1.974 RESID 70 (T): HA 4.344 4.344 4.261 0.083 RESID 70 (T): C 172.275 172.275 173.671 -1.396 RESID 70 (T): CA 61.465 61.465 62.585 -1.120 RESID 70 (T): CB 70.433 70.433 69.584 0.849 RESID 70 (T): H 7.162 7.162 7.389 -0.227 RESID 71 (I): N 123.770 123.770 124.083 -0.313 RESID 71 (I): HA 4.502 4.502 4.559 -0.057 RESID 71 (I): C 175.106 175.106 174.784 0.322 RESID 71 (I): CA 55.755 55.755 56.874 -1.119 RESID 71 (I): CB 40.077 40.077 39.561 0.516 RESID 71 (I): H 8.398 8.398 8.245 0.153 RESID 72 (P): HA 5.558 5.558 4.921 0.637 RESID 72 (P): C 175.507 175.507 175.703 -0.196 RESID 72 (P): CA 62.438 62.438 62.575 -0.137 RESID 72 (P): CB 37.656 37.656 32.911 4.745 RESID 73 (Q): N 112.013 112.013 115.804 -3.791 RESID 73 (Q): HA 5.092 5.092 5.140 -0.048 RESID 73 (Q): C 174.559 174.559 174.142 0.417 RESID 73 (Q): CA 55.529 55.529 54.632 0.897 RESID 73 (Q): CB 34.440 34.440 33.162 1.278 RESID 73 (Q): H 8.521 8.521 8.387 0.134 RESID 74 (L): N 124.684 124.684 121.704 2.980 RESID 74 (L): HA 5.332 5.332 5.383 -0.051 RESID 74 (L): C 172.761 172.761 174.616 -1.855 RESID 74 (L): CA 54.555 54.555 53.576 0.979 RESID 74 (L): CB 47.043 47.043 46.345 0.698 RESID 74 (L): H 8.266 8.266 8.912 -0.646 RESID 75 (F): N 126.827 126.827 122.757 4.070 RESID 75 (F): HA 5.243 5.243 5.493 -0.250 RESID 75 (F): C 174.813 174.813 174.891 -0.078 RESID 75 (F): CA 57.068 57.068 56.712 0.356 RESID 75 (F): CB 42.649 42.649 43.401 -0.752 RESID 75 (F): H 9.692 9.692 9.236 0.456 RESID 76 (I): N 118.421 118.421 121.664 -3.243 RESID 76 (I): HA 5.103 5.103 4.930 0.173 RESID 76 (I): C 176.242 176.242 175.987 0.255 RESID 76 (I): CA 59.193 59.193 60.349 -1.156 RESID 76 (I): CB 40.525 40.525 41.754 -1.229 RESID 76 (I): H 8.612 8.612 9.175 -0.563 RESID 77 (K): N 129.856 129.856 126.494 3.362 RESID 77 (K): HA 4.192 4.192 3.924 0.268 RESID 77 (K): C 175.887 175.887 176.340 -0.453 RESID 77 (K): CA 56.601 56.601 57.420 -0.819 RESID 77 (K): CB 30.599 30.599 29.659 0.940 RESID 77 (K): H 10.357 10.357 9.108 1.249 RESID 78 (A): N 114.323 114.323 116.501 -2.178 RESID 78 (A): HA 3.838 3.838 4.088 -0.250 RESID 78 (A): C 175.949 175.949 176.694 -0.745 RESID 78 (A): CA 53.518 53.518 53.711 -0.193 RESID 78 (A): CB 18.235 18.235 18.079 0.156 RESID 78 (A): H 9.554 9.554 8.713 0.841 RESID 79 (E): N 120.498 120.498 118.739 1.759 RESID 79 (E): HA 4.764 4.764 4.755 0.009 RESID 79 (E): C 175.200 175.200 175.329 -0.129 RESID 79 (E): CA 54.771 54.771 54.472 0.299 RESID 79 (E): CB 32.002 32.002 31.979 0.023 RESID 79 (E): H 8.219 8.219 7.902 0.317 RESID 80 (F): N 125.962 125.962 125.079 0.883 RESID 80 (F): HA 3.392 3.392 3.412 -0.020 RESID 80 (F): C 175.280 175.280 174.739 0.541 RESID 80 (F): CA 58.259 58.259 58.660 -0.401 RESID 80 (F): CB 38.548 38.548 39.037 -0.489 RESID 80 (F): H 8.935 8.935 8.723 0.212 RESID 81 (V): N 128.637 128.637 124.378 4.259 RESID 81 (V): HA 3.769 3.769 4.003 -0.234 RESID 81 (V): C 174.733 174.733 174.795 -0.062 RESID 81 (V): CA 63.039 63.039 62.296 0.743 RESID 81 (V): CB 32.638 32.638 33.767 -1.129 RESID 81 (V): H 8.288 8.288 7.932 0.356 RESID 82 (G): N 100.310 100.310 105.124 -4.814 RESID 82 (G): C 172.515 172.515 172.359 0.156 RESID 82 (G): CA 45.220 45.220 44.315 0.905 RESID 82 (G): H 5.816 5.816 6.495 -0.679 RESID 83 (G): N 104.342 104.342 106.062 -1.720 RESID 83 (G): C 173.758 173.758 174.765 -1.007 RESID 83 (G): CA 43.823 43.823 43.442 0.381 RESID 83 (G): H 7.401 7.401 8.195 -0.794 RESID 84 (L): N 118.350 118.350 121.478 -3.128 RESID 84 (L): HA 3.781 3.781 4.142 -0.361 RESID 84 (L): C 178.245 178.245 178.658 -0.413 RESID 84 (L): CA 58.254 58.254 57.938 0.316 RESID 84 (L): CB 42.602 42.602 41.577 1.025 RESID 84 (L): H 8.807 8.807 8.304 0.503 RESID 85 (D): N 118.373 118.373 118.862 -0.489 RESID 85 (D): HA 4.266 4.266 4.425 -0.159 RESID 85 (D): C 178.296 178.296 178.494 -0.198 RESID 85 (D): CA 57.612 57.612 57.286 0.326 RESID 85 (D): CB 39.499 39.499 40.624 -1.125 RESID 85 (D): H 8.697 8.697 8.560 0.137 RESID 86 (I): N 120.495 120.495 119.665 0.830 RESID 86 (I): HA 3.846 3.846 3.920 -0.074 RESID 86 (I): C 177.657 177.657 178.217 -0.560 RESID 86 (I): CA 62.858 62.858 63.922 -1.064 RESID 86 (I): CB 37.513 37.513 37.110 0.403 RESID 86 (I): H 7.605 7.605 7.344 0.261 RESID 87 (V): N 120.596 120.596 116.988 3.608 RESID 87 (V): HA 3.307 3.307 3.769 -0.462 RESID 87 (V): C 177.629 177.629 178.125 -0.496 RESID 87 (V): CA 67.711 67.711 66.413 1.298 RESID 87 (V): CB 31.665 31.665 30.373 1.292 RESID 87 (V): H 7.934 7.934 8.184 -0.250 RESID 88 (T): N 112.971 112.971 114.233 -1.262 RESID 88 (T): HA 3.822 3.822 4.051 -0.229 RESID 88 (T): C 176.896 176.896 176.661 0.235 RESID 88 (T): CA 66.898 66.898 66.347 0.551 RESID 88 (T): CB 68.370 68.370 68.346 0.024 RESID 88 (T): H 8.719 8.719 7.891 0.828 RESID 89 (K): N 123.633 123.633 123.082 0.551 RESID 89 (K): HA 4.149 4.149 4.102 0.047 RESID 89 (K): C 179.648 179.648 179.245 0.403 RESID 89 (K): CA 59.626 59.626 59.433 0.193 RESID 89 (K): CB 32.088 32.088 32.002 0.086 RESID 89 (K): H 7.568 7.568 8.058 -0.490 RESID 90 (M): N 118.147 118.147 118.718 -0.571 RESID 90 (M): HA 4.333 4.333 4.102 0.231 RESID 90 (M): C 179.634 179.634 178.668 0.966 RESID 90 (M): CA 58.590 58.590 59.300 -0.710 RESID 90 (M): CB 34.033 34.033 32.505 1.528 RESID 90 (M): H 8.520 8.520 8.331 0.189 RESID 91 (L): N 124.789 124.789 121.970 2.819 RESID 91 (L): HA 4.200 4.200 3.926 0.274 RESID 91 (L): C 179.696 179.696 178.948 0.748 RESID 91 (L): CA 58.081 58.081 58.038 0.043 RESID 91 (L): CB 41.861 41.861 41.852 0.009 RESID 91 (L): H 8.792 8.792 8.122 0.670 RESID 92 (E): N 118.965 118.965 119.222 -0.257 RESID 92 (E): HA 4.017 4.017 4.025 -0.008 RESID 92 (E): C 178.352 178.352 178.361 -0.009 RESID 92 (E): CA 59.078 59.078 59.005 0.073 RESID 92 (E): CB 29.691 29.691 29.509 0.182 RESID 92 (E): H 7.999 7.999 8.179 -0.180 RESID 93 (S): N 111.381 111.381 112.478 -1.097 RESID 93 (S): HA 4.406 4.406 4.373 0.033 RESID 93 (S): C 175.948 175.948 175.406 0.542 RESID 93 (S): CA 59.192 59.192 59.229 -0.037 RESID 93 (S): CB 64.227 64.227 63.671 0.556 RESID 93 (S): H 8.270 8.270 7.964 0.306 RESID 94 (G): N 109.172 109.172 109.389 -0.217 RESID 94 (G): C 174.906 174.906 175.297 -0.391 RESID 94 (G): CA 45.383 45.383 46.429 -1.046 RESID 94 (G): H 7.406 7.406 8.031 -0.625 RESID 95 (D): N 122.640 122.640 122.473 0.167 RESID 95 (D): HA 4.479 4.479 4.383 0.096 RESID 95 (D): C 178.486 178.486 178.082 0.404 RESID 95 (D): CA 57.251 57.251 57.151 0.100 RESID 95 (D): CB 41.370 41.370 40.585 0.785 RESID 95 (D): H 8.337 8.337 8.061 0.276 RESID 96 (L): N 122.329 122.329 120.218 2.111 RESID 96 (L): HA 4.081 4.081 4.134 -0.053 RESID 96 (L): C 177.070 177.070 178.316 -1.246 RESID 96 (L): CA 57.960 57.960 58.128 -0.168 RESID 96 (L): CB 40.902 40.902 41.560 -0.658 RESID 96 (L): H 7.992 7.992 7.951 0.041 RESID 97 (K): N 118.159 118.159 118.388 -0.229 RESID 97 (K): HA 3.921 3.921 3.922 -0.001 RESID 97 (K): C 178.245 178.245 178.785 -0.540 RESID 97 (K): CA 60.100 60.100 59.686 0.414 RESID 97 (K): CB 31.928 31.928 31.983 -0.055 RESID 97 (K): H 8.254 8.254 7.713 0.541 RESID 98 (K): N 117.677 117.677 120.335 -2.658 RESID 98 (K): HA 3.937 3.937 3.978 -0.041 RESID 98 (K): C 177.471 177.471 178.758 -1.287 RESID 98 (K): CA 59.930 59.930 59.472 0.458 RESID 98 (K): CB 32.740 32.740 32.378 0.362 RESID 98 (K): H 7.388 7.388 8.133 -0.745 RESID 99 (M): N 119.426 119.426 119.037 0.389 RESID 99 (M): HA 4.138 4.138 4.124 0.014 RESID 99 (M): C 178.018 178.018 178.443 -0.425 RESID 99 (M): CA 59.151 59.151 58.900 0.251 RESID 99 (M): CB 32.550 32.550 32.524 0.026 RESID 99 (M): H 7.934 7.934 7.806 0.128 RESID 100 (L): N 118.006 118.006 119.020 -1.014 RESID 100 (L): HA 3.791 3.791 3.864 -0.073 RESID 100 (L): C 178.592 178.592 178.887 -0.295 RESID 100 (L): CA 58.602 58.602 58.015 0.587 RESID 100 (L): CB 40.700 40.700 41.323 -0.623 RESID 100 (L): H 8.131 8.131 7.662 0.469 RESID 101 (R): N 118.551 118.551 118.574 -0.023 RESID 101 (R): HA 4.126 4.126 3.986 0.140 RESID 101 (R): C 181.117 181.117 178.535 2.582 RESID 101 (R): CA 59.277 59.277 58.993 0.284 RESID 101 (R): CB 29.792 29.792 29.683 0.109 RESID 101 (R): H 8.045 8.045 7.824 0.221 RESID 102 (D): N 122.544 122.544 120.616 1.928 RESID 102 (D): HA 4.405 4.405 4.503 -0.098 RESID 102 (D): C 178.405 178.405 178.158 0.247 RESID 102 (D): CA 57.302 57.302 56.603 0.699 RESID 102 (D): CB 40.313 40.313 40.960 -0.647 RESID 102 (D): H 8.828 8.828 8.257 0.571 RESID 103 (K): N 116.177 116.177 116.596 -0.419 RESID 103 (K): HA 4.396 4.396 4.422 -0.026 RESID 103 (K): C 176.282 176.282 177.213 -0.931 RESID 103 (K): CA 55.324 55.324 55.075 0.249 RESID 103 (K): CB 32.715 32.715 32.955 -0.240 RESID 103 (K): H 7.847 7.847 8.013 -0.166 RESID 104 (G): N 108.597 108.597 108.085 0.512 RESID 104 (G): C 174.450 174.450 174.948 -0.498 RESID 104 (G): CA 46.323 46.323 45.363 0.960 RESID 104 (G): H 7.930 7.930 7.630 0.300 RESID 105 (I): N 123.232 123.232 119.510 3.722 RESID 105 (I): HA 4.109 4.109 4.215 -0.106 RESID 105 (I): C 175.374 175.374 176.708 -1.334 RESID 105 (I): CA 60.643 60.643 59.095 1.548 RESID 105 (I): CB 38.688 38.688 37.407 1.281 RESID 105 (I): H 8.323 8.323 7.900 0.423 RESID 106 (T): N 123.522 123.522 121.106 2.416 RESID 106 (T): HA 4.155 4.155 4.220 -0.065 RESID 106 (T): C 173.223 173.223 173.756 -0.533 RESID 106 (T): CA 63.189 63.189 63.857 -0.668 RESID 106 (T): CB 69.242 69.242 68.705 0.537 RESID 106 (T): H 8.521 8.521 8.763 -0.242 RESID 107 (C): N 120.688 120.688 122.491 -1.803 RESID 107 (C): HA 4.867 4.867 5.293 -0.426 RESID 107 (C): C 173.798 173.798 173.615 0.183 RESID 107 (C): CA 56.552 56.552 56.343 0.209 RESID 107 (C): CB 30.462 30.462 31.057 -0.595 RESID 107 (C): H 8.247 8.247 8.116 0.131 RESID 108 (R): N 122.349 122.349 120.923 1.426 RESID 108 (R): HA 4.291 4.291 4.211 0.080 RESID 108 (R): C 175.547 175.547 176.149 -0.602 RESID 108 (R): CA 56.300 56.300 56.765 -0.465 RESID 108 (R): CB 31.276 31.276 30.675 0.601 RESID 108 (R): H 8.512 8.512 8.430 0.082 RESID 109 (D): N 121.453 121.453 120.907 0.546 RESID 109 (D): HA 4.625 4.625 4.442 0.183 RESID 109 (D): C 174.973 174.973 176.761 -1.788 RESID 109 (D): CA 54.239 54.239 54.887 -0.648 RESID 109 (D): CB 40.956 40.956 40.882 0.075 RESID 109 (D): H 8.399 8.399 8.370 0.029 N HA C CA CB H RESID 3 (M): -1.786 -0.160 -0.845 0.664 1.062 0.106 RESID 4 (V): -4.021 -0.037 0.321 0.247 0.722 -0.502 RESID 5 (K): 0.327 -0.465 0.033 1.062 0.207 -0.040 RESID 6 (K): -0.995 0.007 -1.236 -0.527 0.638 -0.042 RESID 7 (D): -2.436 -0.115 0.952 0.012 0.161 -0.634 RESID 8 (I): 1.178 -0.342 0.206 0.117 -0.710 -0.126 RESID 9 (D): -1.459 -0.275 0.090 0.140 0.719 -0.531 RESID 10 (D): 0.255 -0.229 1.064 0.407 -0.652 0.546 RESID 11 (T): 1.959 -0.086 -0.444 0.444 -0.574 0.291 RESID 12 (I): 0.982 0.027 -0.227 -0.398 0.009 0.056 RESID 13 (K): -2.697 -0.046 0.216 -0.144 0.483 0.067 RESID 14 (S): 1.048 -0.039 0.041 1.261 -0.265 0.124 RESID 15 (E): -0.744 0.242 0.572 -1.512 -0.317 0.029 RESID 16 (D): 1.114 -0.351 0.427 2.243 -1.162 -0.127 RESID 17 (V): 1.020 0.016 0.582 0.587 -1.000 0.875 RESID 18 (V): -0.965 0.076 -0.222 -0.769 -0.021 -0.516 RESID 19 (T): 0.791 0.573 -1.596 -2.157 1.287 0.268 RESID 20 (F): -1.690 0.071 -0.133 -0.584 1.441 -0.598 RESID 21 (I): -2.352 -0.072 -0.435 0.294 1.297 -0.327 RESID 22 (K): -5.592 0.035 0.221 1.040 1.714 0.009 RESID 23 (G): 9.085 ----- -1.826 -0.075 ----- 1.616 RESID 24 (L): -3.696 0.250 0.053 -1.712 1.684 -0.929 RESID 25 (P): ----- -0.503 -0.600 1.243 -0.483 ----- RESID 26 (E): -6.906 -0.046 -0.286 -0.596 -0.676 0.360 RESID 27 (A): -0.554 -0.048 -2.749 1.044 0.047 0.079 RESID 28 (P): ----- 0.101 2.108 0.040 -0.492 ----- RESID 29 (M): 1.723 0.228 -0.543 -1.277 0.092 0.098 RESID 30 (C): -2.918 0.204 1.490 1.164 1.982 -0.137 RESID 31 (A): ----- 0.089 1.307 -0.350 0.243 ----- RESID 32 (Y): 5.258 0.087 0.389 -0.818 -0.402 0.641 RESID 33 (S): 9.882 -0.200 -1.317 1.949 0.222 2.521 RESID 34 (K): -1.739 -0.156 -1.698 0.687 -0.090 0.155 RESID 35 (R): -2.229 0.047 -1.111 0.506 -0.010 -0.740 RESID 36 (M): -1.326 -0.086 -1.104 0.719 -0.262 -0.113 RESID 37 (I): 0.028 -0.000 -0.114 -1.571 -0.712 -0.037 RESID 38 (D): -0.868 0.006 1.537 -0.388 -0.798 0.225 RESID 39 (V): 2.151 -0.123 -1.074 0.887 -0.020 0.465 RESID 40 (L): -0.564 -0.198 0.747 0.299 -0.429 0.276 RESID 41 (E): -2.639 0.037 2.189 0.391 -0.430 0.348 RESID 42 (A): 3.775 -0.031 1.644 0.659 -1.279 -0.069 RESID 43 (L): 0.430 -0.209 0.522 1.471 1.022 0.066 RESID 44 (G): 1.148 ----- 0.358 0.938 ----- 0.505 RESID 45 (L): -0.358 -0.415 0.138 1.057 -0.560 -0.560 RESID 46 (E): 0.023 0.043 0.962 0.125 -0.090 -0.468 RESID 47 (Y): -0.400 -0.040 -1.156 0.507 0.706 0.131 RESID 48 (T): -0.955 -0.174 -1.248 0.558 0.740 0.107 RESID 49 (S): -0.107 0.607 0.306 -1.514 2.216 -0.028 RESID 50 (F): 0.395 0.016 -0.025 0.307 0.410 -0.352 RESID 51 (D): -2.517 -0.165 1.213 -0.230 0.408 -0.254 RESID 52 (V): -0.629 -0.012 0.333 -0.918 -0.282 0.925 RESID 53 (L): -0.891 -0.101 1.649 -0.259 -0.364 0.939 RESID 54 (A): -0.247 -0.231 0.847 0.782 -0.728 -0.236 RESID 55 (H): -2.958 0.311 1.231 -0.791 0.965 -0.951 RESID 56 (P): ----- 0.001 ----- -0.003 -0.302 ----- RESID 57 (V): ----- 0.223 -0.162 -1.741 -0.405 2.232 RESID 58 (V): 1.121 -0.182 -0.329 -0.896 -0.102 -0.233 RESID 59 (R): -1.158 -0.135 0.098 0.393 0.309 -0.074 RESID 60 (S): -4.281 -0.026 -0.480 -0.805 -0.167 -0.115 RESID 61 (Y): 0.440 -0.193 0.495 0.112 0.608 -0.303 RESID 62 (V): 1.007 -0.163 -0.987 0.281 0.152 0.355 RESID 63 (K): -2.008 -0.143 -1.380 -0.261 0.330 -0.037 RESID 64 (E): -0.415 -0.149 -0.064 -0.724 -0.836 -0.641 RESID 65 (V): -1.991 -0.128 -0.979 -0.567 -0.215 -0.434 RESID 66 (S): -0.186 -0.178 -0.946 -1.028 -0.875 -0.064 RESID 67 (E): 5.702 -0.053 -0.066 0.290 1.692 0.119 RESID 68 (W): -2.821 0.291 ----- -1.824 0.727 0.271 RESID 69 (P): ----- 0.141 0.194 -0.272 -0.249 ----- RESID 70 (T): -1.974 0.083 -1.396 -1.120 0.849 -0.227 RESID 71 (I): -0.313 -0.057 0.322 -1.119 0.516 0.153 RESID 72 (P): ----- 0.637 -0.196 -0.137 4.745 ----- RESID 73 (Q): -3.791 -0.048 0.417 0.897 1.278 0.134 RESID 74 (L): 2.980 -0.051 -1.855 0.979 0.698 -0.646 RESID 75 (F): 4.070 -0.250 -0.078 0.356 -0.752 0.456 RESID 76 (I): -3.243 0.173 0.255 -1.156 -1.229 -0.563 RESID 77 (K): 3.362 0.268 -0.453 -0.819 0.940 1.249 RESID 78 (A): -2.178 -0.250 -0.745 -0.193 0.156 0.841 RESID 79 (E): 1.759 0.009 -0.129 0.299 0.023 0.317 RESID 80 (F): 0.883 -0.020 0.541 -0.401 -0.489 0.212 RESID 81 (V): 4.259 -0.234 -0.062 0.743 -1.129 0.356 RESID 82 (G): -4.814 ----- 0.156 0.905 ----- -0.679 RESID 83 (G): -1.720 ----- -1.007 0.381 ----- -0.794 RESID 84 (L): -3.128 -0.361 -0.413 0.316 1.025 0.503 RESID 85 (D): -0.489 -0.159 -0.198 0.326 -1.125 0.137 RESID 86 (I): 0.830 -0.074 -0.560 -1.064 0.403 0.261 RESID 87 (V): 3.608 -0.462 -0.496 1.298 1.292 -0.250 RESID 88 (T): -1.262 -0.229 0.235 0.551 0.024 0.828 RESID 89 (K): 0.551 0.047 0.403 0.193 0.086 -0.490 RESID 90 (M): -0.571 0.231 0.966 -0.710 1.528 0.189 RESID 91 (L): 2.819 0.274 0.748 0.043 0.009 0.670 RESID 92 (E): -0.257 -0.008 -0.009 0.073 0.182 -0.180 RESID 93 (S): -1.097 0.033 0.542 -0.037 0.556 0.306 RESID 94 (G): -0.217 ----- -0.391 -1.046 ----- -0.625 RESID 95 (D): 0.167 0.096 0.404 0.100 0.785 0.276 RESID 96 (L): 2.111 -0.053 -1.246 -0.168 -0.658 0.041 RESID 97 (K): -0.229 -0.001 -0.540 0.414 -0.055 0.541 RESID 98 (K): -2.658 -0.041 -1.287 0.458 0.362 -0.745 RESID 99 (M): 0.389 0.014 -0.425 0.251 0.026 0.128 RESID 100 (L): -1.014 -0.073 -0.295 0.587 -0.623 0.469 RESID 101 (R): -0.023 0.140 2.582 0.284 0.109 0.221 RESID 102 (D): 1.928 -0.098 0.247 0.699 -0.647 0.571 RESID 103 (K): -0.419 -0.026 -0.931 0.249 -0.240 -0.166 RESID 104 (G): 0.512 ----- -0.498 0.960 ----- 0.300 RESID 105 (I): 3.722 -0.106 -1.334 1.548 1.281 0.423 RESID 106 (T): 2.416 -0.065 -0.533 -0.668 0.537 -0.242 RESID 107 (C): -1.803 -0.426 0.183 0.209 -0.595 0.131 RESID 108 (R): 1.426 0.080 -0.602 -0.465 0.601 0.082 RESID 109 (D): 0.546 0.183 -1.788 -0.648 0.075 0.029 DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 100 Average Difference: 0.121 +/- 2.639 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 114 Average Difference: 0.014 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 106 Average Difference: 0.078 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 108 Average Difference: -0.037 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 102 Average Difference: -0.168 +/- 0.907 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 101 Average Difference: -0.087 +/- 0.568 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.512 -0.100 RESID 2 (A): C 177.283 177.283 177.458 -0.175 RESID 2 (A): CA 52.284 52.284 51.846 0.438 RESID 2 (A): CB 19.504 19.504 20.021 -0.517 RESID 3 (M): N 121.052 121.052 120.464 0.588 RESID 3 (M): HA 4.458 4.458 4.306 0.152 RESID 3 (M): C 175.185 175.185 174.573 0.612 RESID 3 (M): CA 56.001 56.001 55.514 0.487 RESID 3 (M): CB 34.282 34.282 31.737 2.545 RESID 3 (M): H 8.313 8.313 8.087 0.226 RESID 4 (V): N 116.976 116.976 118.273 -1.297 RESID 4 (V): HA 4.642 4.642 4.537 0.105 RESID 4 (V): C 176.976 176.976 176.806 0.170 RESID 4 (V): CA 59.752 59.752 60.416 -0.665 RESID 4 (V): CB 34.878 34.878 33.358 1.520 RESID 4 (V): H 8.432 8.432 8.890 -0.458 RESID 5 (K): N 123.795 123.795 122.845 0.950 RESID 5 (K): HA 3.586 3.586 4.110 -0.524 RESID 5 (K): C 178.205 178.205 178.385 -0.180 RESID 5 (K): CA 61.062 61.062 59.896 1.166 RESID 5 (K): CB 32.223 32.223 32.112 0.111 RESID 5 (K): H 8.725 8.725 8.836 -0.111 RESID 6 (K): N 117.559 117.559 118.812 -1.253 RESID 6 (K): HA 4.074 4.074 4.146 -0.072 RESID 6 (K): C 176.976 176.976 178.471 -1.495 RESID 6 (K): CA 59.019 59.019 58.877 0.142 RESID 6 (K): CB 32.658 32.658 31.909 0.750 RESID 6 (K): H 8.395 8.395 8.466 -0.071 RESID 7 (D): N 116.710 116.710 119.725 -3.015 RESID 7 (D): HA 4.364 4.364 4.479 -0.115 RESID 7 (D): C 179.180 179.180 178.578 0.602 RESID 7 (D): CA 57.410 57.410 57.496 -0.086 RESID 7 (D): CB 40.875 40.875 40.612 0.263 RESID 7 (D): H 7.415 7.415 7.942 -0.527 RESID 8 (I): N 120.990 120.990 120.358 0.632 RESID 8 (I): HA 3.277 3.277 3.524 -0.247 RESID 8 (I): C 177.537 177.537 177.542 -0.005 RESID 8 (I): CA 64.560 64.560 64.865 -0.305 RESID 8 (I): CB 37.069 37.069 37.417 -0.348 RESID 8 (I): H 7.302 7.302 7.286 0.016 RESID 9 (D): N 120.214 120.214 120.952 -0.738 RESID 9 (D): HA 4.207 4.207 4.385 -0.178 RESID 9 (D): C 178.564 178.564 178.289 0.275 RESID 9 (D): CA 58.008 58.008 57.993 0.015 RESID 9 (D): CB 41.882 41.882 41.143 0.739 RESID 9 (D): H 7.884 7.884 7.963 -0.079 RESID 10 (D): N 117.314 117.314 118.630 -1.316 RESID 10 (D): HA 4.324 4.324 4.378 -0.054 RESID 10 (D): C 179.340 179.340 178.461 0.879 RESID 10 (D): CA 57.186 57.186 57.344 -0.158 RESID 10 (D): CB 39.913 39.913 41.060 -1.147 RESID 10 (D): H 8.856 8.856 8.323 0.533 RESID 11 (T): N 119.032 119.032 116.428 2.604 RESID 11 (T): HA 4.061 4.061 3.972 0.089 RESID 11 (T): C 175.574 175.574 176.366 -0.792 RESID 11 (T): CA 67.210 67.210 67.112 0.098 RESID 11 (T): CB 68.319 68.319 68.986 -0.667 RESID 11 (T): H 7.670 7.670 7.482 0.188 RESID 12 (I): N 122.228 122.228 121.599 0.629 RESID 12 (I): HA 3.639 3.639 3.734 -0.095 RESID 12 (I): C 177.455 177.455 177.588 -0.133 RESID 12 (I): CA 64.909 64.909 64.966 -0.058 RESID 12 (I): CB 37.578 37.578 37.688 -0.111 RESID 12 (I): H 8.303 8.303 8.172 0.131 RESID 13 (K): N 114.462 114.462 116.235 -1.773 RESID 13 (K): HA 4.134 4.134 4.237 -0.103 RESID 13 (K): C 177.547 177.547 177.220 0.327 RESID 13 (K): CA 58.400 58.400 57.304 1.096 RESID 13 (K): CB 33.006 33.006 32.399 0.607 RESID 13 (K): H 7.709 7.709 8.002 -0.293 RESID 14 (S): N 112.642 112.642 112.588 0.054 RESID 14 (S): HA 4.551 4.551 4.638 -0.087 RESID 14 (S): C 174.532 174.532 174.576 -0.044 RESID 14 (S): CA 59.744 59.744 59.035 0.709 RESID 14 (S): CB 65.009 65.009 65.285 -0.276 RESID 14 (S): H 7.749 7.749 7.581 0.168 RESID 15 (E): N 121.266 121.266 120.817 0.449 RESID 15 (E): HA 4.564 4.564 4.348 0.216 RESID 15 (E): C 176.789 176.789 176.365 0.424 RESID 15 (E): CA 54.445 54.445 55.943 -1.498 RESID 15 (E): CB 30.326 30.326 30.787 -0.461 RESID 15 (E): H 8.101 8.101 8.024 0.077 RESID 16 (D): N 122.253 122.253 120.465 1.788 RESID 16 (D): HA 4.340 4.340 4.746 -0.406 RESID 16 (D): C 176.469 176.469 175.669 0.800 RESID 16 (D): CA 58.759 58.759 56.476 2.283 RESID 16 (D): CB 40.818 40.818 42.015 -1.197 RESID 16 (D): H 8.685 8.685 8.797 -0.112 RESID 17 (V): N 118.536 118.536 118.019 0.517 RESID 17 (V): HA 4.915 4.915 5.032 -0.117 RESID 17 (V): C 174.452 174.452 174.098 0.354 RESID 17 (V): CA 61.903 61.903 60.752 1.151 RESID 17 (V): CB 34.377 34.377 34.240 0.137 RESID 17 (V): H 8.547 8.547 7.866 0.681 RESID 18 (V): N 125.917 125.917 127.376 -1.459 RESID 18 (V): HA 5.255 5.255 5.122 0.133 RESID 18 (V): C 174.158 174.158 174.406 -0.248 RESID 18 (V): CA 60.102 60.102 60.503 -0.401 RESID 18 (V): CB 36.055 36.055 36.013 0.042 RESID 18 (V): H 8.755 8.755 9.094 -0.339 RESID 19 (T): N 120.107 120.107 119.236 0.871 RESID 19 (T): HA 5.795 5.795 5.424 0.371 RESID 19 (T): C 171.126 171.126 172.984 -1.858 RESID 19 (T): CA 58.118 58.118 60.001 -1.883 RESID 19 (T): CB 72.547 72.547 71.719 0.827 RESID 19 (T): H 8.938 8.938 8.865 0.073 RESID 20 (F): N 125.287 125.287 127.078 -1.791 RESID 20 (F): HA 5.504 5.504 5.527 -0.023 RESID 20 (F): C 175.200 175.200 175.110 0.090 RESID 20 (F): CA 56.498 56.498 56.871 -0.373 RESID 20 (F): CB 41.661 41.661 41.080 0.581 RESID 20 (F): H 8.230 8.230 9.094 -0.864 RESID 21 (I): N 114.660 114.660 116.380 -1.720 RESID 21 (I): HA 4.812 4.812 4.890 -0.078 RESID 21 (I): C 173.918 173.918 174.231 -0.313 RESID 21 (I): CA 59.363 59.363 59.119 0.244 RESID 21 (I): CB 43.820 43.820 42.690 1.131 RESID 21 (I): H 9.042 9.042 9.369 -0.327 RESID 22 (K): N 117.197 117.197 123.351 -6.154 RESID 22 (K): HA 4.603 4.603 4.631 -0.028 RESID 22 (K): C 175.935 175.935 176.303 -0.368 RESID 22 (K): CA 56.698 56.698 55.991 0.707 RESID 22 (K): CB 33.193 33.193 31.309 1.884 RESID 22 (K): H 8.581 8.581 8.325 0.256 RESID 23 (G): N 117.108 117.108 107.987 9.121 RESID 23 (G): C 170.793 170.793 172.407 -1.614 RESID 23 (G): CA 44.637 44.637 44.816 -0.179 RESID 23 (G): H 9.178 9.178 7.739 1.439 RESID 24 (L): N 117.859 117.859 121.010 -3.151 RESID 24 (L): HA 4.860 4.860 4.691 0.169 RESID 24 (L): C 176.709 176.709 175.916 0.793 RESID 24 (L): CA 51.950 51.950 52.983 -1.033 RESID 24 (L): CB 43.008 43.008 41.416 1.592 RESID 24 (L): H 7.162 7.162 7.940 -0.778 RESID 25 (P): HA 3.953 3.953 4.510 -0.557 RESID 25 (P): C 177.190 177.190 177.304 -0.114 RESID 25 (P): CA 66.322 66.322 64.750 1.572 RESID 25 (P): CB 31.724 31.724 32.339 -0.615 RESID 26 (E): N 111.260 111.260 116.738 -5.478 RESID 26 (E): HA 4.205 4.205 4.219 -0.014 RESID 26 (E): C 176.429 176.429 176.329 0.100 RESID 26 (E): CA 56.743 56.743 57.277 -0.534 RESID 26 (E): CB 28.698 28.698 29.418 -0.720 RESID 26 (E): H 8.807 8.807 8.306 0.501 RESID 27 (A): N 122.547 122.547 122.718 -0.171 RESID 27 (A): HA 4.587 4.587 4.565 0.022 RESID 27 (A): C 172.342 172.342 174.933 -2.591 RESID 27 (A): CA 50.884 50.884 50.400 0.484 RESID 27 (A): CB 18.695 18.695 18.803 -0.108 RESID 27 (A): H 7.856 7.856 7.694 0.162 RESID 28 (P): HA 4.642 4.642 4.591 0.051 RESID 28 (P): C 178.512 178.512 176.325 2.187 RESID 28 (P): CA 63.106 63.106 62.834 0.272 RESID 28 (P): CB 32.065 32.065 32.563 -0.498 RESID 29 (M): N 119.426 119.426 119.622 -0.196 RESID 29 (M): HA 4.758 4.758 4.557 0.201 RESID 29 (M): C 175.374 175.374 176.486 -1.112 RESID 29 (M): CA 54.594 54.594 57.026 -2.432 RESID 29 (M): CB 33.036 33.036 33.475 -0.439 RESID 29 (M): H 8.828 8.828 8.826 0.002 RESID 30 (C): N 116.089 116.089 118.313 -2.224 RESID 30 (C): HA 4.852 4.852 4.687 0.165 RESID 30 (C): C 176.028 176.028 175.246 0.782 RESID 30 (C): CA 58.725 58.725 57.556 1.169 RESID 30 (C): CB 33.259 33.259 30.755 2.505 RESID 30 (C): H 7.455 7.455 7.739 -0.284 RESID 31 (A): HA 4.080 4.080 3.873 0.207 RESID 31 (A): C 180.222 180.222 178.575 1.647 RESID 31 (A): CA 54.694 54.694 54.886 -0.192 RESID 31 (A): CB 18.681 18.681 18.462 0.219 RESID 32 (Y): N 121.972 121.972 117.614 4.358 RESID 32 (Y): HA 4.333 4.333 4.252 0.081 RESID 32 (Y): C 178.673 178.673 177.709 0.964 RESID 32 (Y): CA 59.929 59.929 61.220 -1.291 RESID 32 (Y): CB 37.037 37.037 37.449 -0.412 RESID 32 (Y): H 8.846 8.846 8.310 0.536 RESID 33 (S): N 125.375 125.375 115.498 9.877 RESID 33 (S): HA 4.013 4.013 4.185 -0.172 RESID 33 (S): C 174.906 174.906 176.160 -1.254 RESID 33 (S): CA 64.417 64.417 62.436 1.981 RESID 33 (S): CB 62.687 62.687 62.481 0.206 RESID 33 (S): H 10.272 10.272 8.257 2.015 RESID 34 (K): N 121.216 121.216 122.542 -1.326 RESID 34 (K): HA 3.853 3.853 4.036 -0.183 RESID 34 (K): C 177.083 177.083 178.578 -1.495 RESID 34 (K): CA 59.663 59.663 58.689 0.974 RESID 34 (K): CB 32.150 32.150 32.345 -0.195 RESID 34 (K): H 8.024 8.024 7.831 0.193 RESID 35 (R): N 117.269 117.269 119.487 -2.218 RESID 35 (R): HA 4.149 4.149 4.067 0.082 RESID 35 (R): C 178.058 178.058 179.017 -0.959 RESID 35 (R): CA 58.976 58.976 58.388 0.588 RESID 35 (R): CB 29.712 29.712 29.707 0.005 RESID 35 (R): H 7.559 7.559 8.237 -0.678 RESID 36 (M): N 117.954 117.954 119.336 -1.382 RESID 36 (M): HA 4.068 4.068 4.172 -0.104 RESID 36 (M): C 176.963 176.963 177.535 -0.572 RESID 36 (M): CA 58.195 58.195 58.350 -0.155 RESID 36 (M): CB 31.742 31.742 32.341 -0.599 RESID 36 (M): H 8.027 8.027 8.375 -0.348 RESID 37 (I): N 118.650 118.650 118.141 0.509 RESID 37 (I): HA 3.520 3.520 3.530 -0.010 RESID 37 (I): C 177.631 177.631 178.294 -0.663 RESID 37 (I): CA 61.873 61.873 63.613 -1.740 RESID 37 (I): CB 35.172 35.172 36.492 -1.320 RESID 37 (I): H 7.825 7.825 7.429 0.396 RESID 38 (D): N 119.229 119.229 120.356 -1.127 RESID 38 (D): HA 4.330 4.330 4.349 -0.019 RESID 38 (D): C 180.208 180.208 178.756 1.452 RESID 38 (D): CA 57.530 57.530 58.048 -0.518 RESID 38 (D): CB 39.970 39.970 40.791 -0.821 RESID 38 (D): H 8.629 8.629 8.202 0.427 RESID 39 (V): N 121.475 121.475 119.698 1.777 RESID 39 (V): HA 3.575 3.575 3.721 -0.146 RESID 39 (V): C 177.056 177.056 178.134 -1.078 RESID 39 (V): CA 66.810 66.810 65.945 0.865 RESID 39 (V): CB 31.495 31.495 31.466 0.029 RESID 39 (V): H 7.879 7.879 7.352 0.527 RESID 40 (L): N 118.145 118.145 119.532 -1.387 RESID 40 (L): HA 3.774 3.774 3.908 -0.134 RESID 40 (L): C 179.794 179.794 179.013 0.781 RESID 40 (L): CA 58.164 58.164 58.190 -0.026 RESID 40 (L): CB 40.597 40.597 41.279 -0.682 RESID 40 (L): H 7.574 7.574 7.472 0.102 RESID 41 (E): N 116.305 116.305 118.842 -2.537 RESID 41 (E): HA 4.297 4.297 4.125 0.172 RESID 41 (E): C 181.117 181.117 179.243 1.874 RESID 41 (E): CA 58.552 58.552 59.154 -0.602 RESID 41 (E): CB 29.121 29.121 29.767 -0.646 RESID 41 (E): H 8.871 8.871 8.596 0.275 RESID 42 (A): N 124.797 124.797 121.507 3.290 RESID 42 (A): HA 4.165 4.165 4.163 0.002 RESID 42 (A): C 180.275 180.275 179.230 1.045 RESID 42 (A): CA 54.980 54.980 54.415 0.565 RESID 42 (A): CB 17.659 17.659 18.794 -1.135 RESID 42 (A): H 8.285 8.285 8.123 0.162 RESID 43 (L): N 115.767 115.767 115.036 0.731 RESID 43 (L): HA 4.249 4.249 4.373 -0.124 RESID 43 (L): C 177.177 177.177 176.947 0.230 RESID 43 (L): CA 55.406 55.406 54.428 0.978 RESID 43 (L): CB 43.483 43.483 42.301 1.182 RESID 43 (L): H 7.528 7.528 7.492 0.036 RESID 44 (G): N 108.593 108.593 106.222 2.371 RESID 44 (G): C 175.011 175.011 174.941 0.070 RESID 44 (G): CA 46.341 46.341 45.301 1.040 RESID 44 (G): H 7.927 7.927 7.313 0.614 RESID 45 (L): N 117.269 117.269 118.610 -1.341 RESID 45 (L): HA 4.452 4.452 4.628 -0.176 RESID 45 (L): C 176.976 176.976 176.856 0.120 RESID 45 (L): CA 54.400 54.400 54.462 -0.062 RESID 45 (L): CB 42.716 42.716 42.708 0.008 RESID 45 (L): H 7.482 7.482 7.959 -0.477 RESID 46 (E): N 121.177 121.177 120.727 0.450 RESID 46 (E): HA 4.463 4.463 4.457 0.006 RESID 46 (E): C 176.135 176.135 174.962 1.173 RESID 46 (E): CA 55.524 55.524 55.253 0.271 RESID 46 (E): CB 30.233 30.233 31.689 -1.456 RESID 46 (E): H 8.250 8.250 8.725 -0.475 RESID 47 (Y): N 119.617 119.617 119.101 0.516 RESID 47 (Y): HA 5.298 5.298 5.323 -0.025 RESID 47 (Y): C 173.798 173.798 174.683 -0.885 RESID 47 (Y): CA 55.824 55.824 55.558 0.266 RESID 47 (Y): CB 41.071 41.071 40.245 0.826 RESID 47 (Y): H 7.874 7.874 7.752 0.122 RESID 48 (T): N 117.577 117.577 117.845 -0.268 RESID 48 (T): HA 4.266 4.266 4.460 -0.194 RESID 48 (T): C 171.941 171.941 173.077 -1.136 RESID 48 (T): CA 62.299 62.299 61.685 0.614 RESID 48 (T): CB 70.899 70.899 70.774 0.125 RESID 48 (T): H 8.549 8.549 8.453 0.096 RESID 49 (S): N 121.488 121.488 120.664 0.824 RESID 49 (S): HA 5.516 5.516 5.147 0.369 RESID 49 (S): C 173.691 173.691 173.269 0.422 RESID 49 (S): CA 55.758 55.758 56.756 -0.998 RESID 49 (S): CB 66.386 66.386 64.495 1.891 RESID 49 (S): H 8.536 8.536 8.450 0.086 RESID 50 (F): N 124.791 124.791 124.532 0.259 RESID 50 (F): HA 4.715 4.715 4.604 0.111 RESID 50 (F): C 173.608 173.608 174.063 -0.455 RESID 50 (F): CA 57.339 57.339 57.159 0.180 RESID 50 (F): CB 43.529 43.529 42.464 1.065 RESID 50 (F): H 8.627 8.627 8.963 -0.336 RESID 51 (D): N 120.606 120.606 123.386 -2.780 RESID 51 (D): HA 5.370 5.370 5.505 -0.135 RESID 51 (D): C 178.779 178.779 177.561 1.218 RESID 51 (D): CA 52.234 52.234 51.633 0.601 RESID 51 (D): CB 42.175 42.175 42.191 -0.016 RESID 51 (D): H 8.415 8.415 8.801 -0.386 RESID 52 (V): N 119.623 119.623 122.089 -2.466 RESID 52 (V): HA 4.106 4.106 4.156 -0.050 RESID 52 (V): C 176.682 176.682 176.840 -0.158 RESID 52 (V): CA 63.327 63.327 64.371 -1.044 RESID 52 (V): CB 31.774 31.774 31.607 0.168 RESID 52 (V): H 9.307 9.307 8.515 0.792 RESID 53 (L): N 118.392 118.392 120.702 -2.310 RESID 53 (L): HA 4.258 4.258 4.409 -0.151 RESID 53 (L): C 179.153 179.153 177.615 1.538 RESID 53 (L): CA 55.763 55.763 56.148 -0.385 RESID 53 (L): CB 41.035 41.035 41.117 -0.082 RESID 53 (L): H 9.008 9.008 8.601 0.407 RESID 54 (A): N 119.577 119.577 121.072 -1.495 RESID 54 (A): HA 4.240 4.240 4.366 -0.126 RESID 54 (A): C 177.657 177.657 177.328 0.329 RESID 54 (A): CA 53.388 53.388 53.277 0.111 RESID 54 (A): CB 20.119 20.119 20.562 -0.444 RESID 54 (A): H 7.304 7.304 7.642 -0.338 RESID 55 (H): N 114.383 114.383 117.037 -2.654 RESID 55 (H): HA 5.124 5.124 4.884 0.240 RESID 55 (H): C 174.238 174.238 173.180 1.058 RESID 55 (H): CA 54.094 54.094 54.490 -0.396 RESID 55 (H): CB 33.789 33.789 32.453 1.336 RESID 55 (H): H 6.894 6.894 7.819 -0.925 RESID 56 (P): HA 4.326 4.326 4.222 0.104 RESID 56 (P): CA 65.262 65.262 65.496 -0.234 RESID 56 (P): CB 32.041 32.041 32.319 -0.278 RESID 57 (V): HA 3.987 3.987 3.689 0.298 RESID 57 (V): C 177.804 177.804 178.132 -0.328 RESID 57 (V): CA 65.327 65.327 66.151 -0.824 RESID 57 (V): CB 31.221 31.221 31.828 -0.607 RESID 57 (V): H 9.778 9.778 7.914 1.864 RESID 58 (V): N 120.641 120.641 119.232 1.409 RESID 58 (V): HA 3.532 3.532 3.757 -0.225 RESID 58 (V): C 177.270 177.270 177.428 -0.158 RESID 58 (V): CA 65.910 65.910 66.776 -0.866 RESID 58 (V): CB 31.422 31.422 31.624 -0.202 RESID 58 (V): H 7.540 7.540 7.955 -0.415 RESID 59 (R): N 118.263 118.263 118.248 0.015 RESID 59 (R): HA 3.914 3.914 4.189 -0.275 RESID 59 (R): C 178.579 178.579 178.476 0.103 RESID 59 (R): CA 59.979 59.979 58.986 0.993 RESID 59 (R): CB 29.952 29.952 29.515 0.437 RESID 59 (R): H 7.536 7.536 7.517 0.019 RESID 60 (S): N 113.091 113.091 116.375 -3.284 RESID 60 (S): HA 4.161 4.161 4.217 -0.056 RESID 60 (S): C 175.761 175.761 175.997 -0.236 RESID 60 (S): CA 61.435 61.435 61.659 -0.224 RESID 60 (S): CB 62.721 62.721 63.326 -0.605 RESID 60 (S): H 8.204 8.204 7.881 0.323 RESID 61 (Y): N 123.436 123.436 122.887 0.549 RESID 61 (Y): HA 3.882 3.882 4.086 -0.204 RESID 61 (Y): C 177.731 177.731 177.466 0.265 RESID 61 (Y): CA 62.028 62.028 62.048 -0.020 RESID 61 (Y): CB 39.155 39.155 38.445 0.710 RESID 61 (Y): H 8.024 8.024 8.019 0.005 RESID 62 (V): N 115.253 115.253 114.205 1.048 RESID 62 (V): HA 3.529 3.529 3.616 -0.087 RESID 62 (V): C 176.990 176.990 177.822 -0.832 RESID 62 (V): CA 65.224 65.224 65.151 0.073 RESID 62 (V): CB 31.436 31.436 31.311 0.125 RESID 62 (V): H 7.754 7.754 7.515 0.239 RESID 63 (K): N 117.543 117.543 119.958 -2.415 RESID 63 (K): HA 4.029 4.029 4.064 -0.035 RESID 63 (K): C 177.549 177.549 179.213 -1.664 RESID 63 (K): CA 58.327 58.327 58.648 -0.321 RESID 63 (K): CB 32.761 32.761 32.172 0.589 RESID 63 (K): H 7.367 7.367 7.520 -0.153 RESID 64 (E): N 116.093 116.093 117.406 -1.313 RESID 64 (E): HA 4.114 4.114 4.114 -0.000 RESID 64 (E): C 177.547 177.547 178.144 -0.597 RESID 64 (E): CA 57.505 57.505 58.234 -0.729 RESID 64 (E): CB 30.377 30.377 30.284 0.093 RESID 64 (E): H 7.701 7.701 8.047 -0.346 RESID 65 (V): N 116.739 116.739 117.300 -0.561 RESID 65 (V): HA 3.835 3.835 3.929 -0.094 RESID 65 (V): C 176.335 176.335 176.788 -0.453 RESID 65 (V): CA 63.496 63.496 63.572 -0.076 RESID 65 (V): CB 32.243 32.243 32.887 -0.644 RESID 65 (V): H 7.608 7.608 7.817 -0.209 RESID 66 (S): N 114.353 114.353 114.152 0.201 RESID 66 (S): HA 4.230 4.230 4.192 0.038 RESID 66 (S): C 174.345 174.345 174.587 -0.242 RESID 66 (S): CA 58.038 58.038 58.878 -0.840 RESID 66 (S): CB 63.898 63.898 63.426 0.472 RESID 66 (S): H 7.526 7.526 7.773 -0.247 RESID 67 (E): N 121.681 121.681 116.690 4.991 RESID 67 (E): HA 3.865 3.865 3.816 0.050 RESID 67 (E): C 175.748 175.748 174.818 0.930 RESID 67 (E): CA 57.845 57.845 57.377 0.469 RESID 67 (E): CB 29.380 29.380 27.647 1.733 RESID 67 (E): H 7.966 7.966 7.902 0.064 RESID 68 (W): N 119.264 119.264 120.548 -1.284 RESID 68 (W): HA 4.935 4.935 4.856 0.079 RESID 68 (W): CA 53.856 53.856 54.417 -0.561 RESID 68 (W): CB 30.717 30.717 31.015 -0.298 RESID 68 (W): H 7.633 7.633 7.472 0.161 RESID 69 (P): HA 4.442 4.442 4.381 0.061 RESID 69 (P): C 176.375 176.375 176.053 0.322 RESID 69 (P): CA 63.567 63.567 63.823 -0.256 RESID 69 (P): CB 31.513 31.513 32.074 -0.561 RESID 70 (T): N 114.312 114.312 116.267 -1.955 RESID 70 (T): HA 4.344 4.344 4.378 -0.034 RESID 70 (T): C 172.275 172.275 173.604 -1.329 RESID 70 (T): CA 61.465 61.465 61.858 -0.392 RESID 70 (T): CB 70.433 70.433 69.978 0.455 RESID 70 (T): H 7.162 7.162 7.436 -0.274 RESID 71 (I): N 123.770 123.770 125.305 -1.535 RESID 71 (I): HA 4.502 4.502 4.604 -0.102 RESID 71 (I): C 175.106 175.106 174.226 0.880 RESID 71 (I): CA 55.755 55.755 56.668 -0.913 RESID 71 (I): CB 40.077 40.077 39.216 0.861 RESID 71 (I): H 8.398 8.398 8.407 -0.009 RESID 72 (P): HA 5.558 5.558 5.161 0.397 RESID 72 (P): C 175.507 175.507 175.690 -0.183 RESID 72 (P): CA 62.438 62.438 62.373 0.065 RESID 72 (P): CB 37.656 37.656 33.211 4.445 RESID 73 (Q): N 112.013 112.013 116.923 -4.910 RESID 73 (Q): HA 5.092 5.092 5.203 -0.111 RESID 73 (Q): C 174.559 174.559 174.036 0.523 RESID 73 (Q): CA 55.529 55.529 54.654 0.875 RESID 73 (Q): CB 34.440 34.440 33.310 1.130 RESID 73 (Q): H 8.521 8.521 8.653 -0.132 RESID 74 (L): N 124.684 124.684 121.398 3.286 RESID 74 (L): HA 5.332 5.332 5.519 -0.187 RESID 74 (L): C 172.761 172.761 174.710 -1.949 RESID 74 (L): CA 54.555 54.555 53.517 1.038 RESID 74 (L): CB 47.043 47.043 46.485 0.558 RESID 74 (L): H 8.266 8.266 8.890 -0.624 RESID 75 (F): N 126.827 126.827 122.244 4.583 RESID 75 (F): HA 5.243 5.243 5.314 -0.071 RESID 75 (F): C 174.813 174.813 174.675 0.138 RESID 75 (F): CA 57.068 57.068 56.782 0.286 RESID 75 (F): CB 42.649 42.649 43.596 -0.947 RESID 75 (F): H 9.692 9.692 9.255 0.437 RESID 76 (I): N 118.421 118.421 122.480 -4.059 RESID 76 (I): HA 5.103 5.103 5.098 0.005 RESID 76 (I): C 176.242 176.242 176.344 -0.102 RESID 76 (I): CA 59.193 59.193 58.993 0.200 RESID 76 (I): CB 40.525 40.525 40.250 0.275 RESID 76 (I): H 8.612 8.612 9.280 -0.668 RESID 77 (K): N 129.856 129.856 126.788 3.068 RESID 77 (K): HA 4.192 4.192 3.918 0.274 RESID 77 (K): C 175.887 175.887 176.350 -0.463 RESID 77 (K): CA 56.601 56.601 57.187 -0.586 RESID 77 (K): CB 30.599 30.599 29.347 1.252 RESID 77 (K): H 10.357 10.357 9.243 1.114 RESID 78 (A): N 114.323 114.323 117.791 -3.468 RESID 78 (A): HA 3.838 3.838 4.231 -0.393 RESID 78 (A): C 175.949 175.949 176.533 -0.584 RESID 78 (A): CA 53.518 53.518 53.741 -0.223 RESID 78 (A): CB 18.235 18.235 18.293 -0.058 RESID 78 (A): H 9.554 9.554 8.540 1.014 RESID 79 (E): N 120.498 120.498 118.557 1.941 RESID 79 (E): HA 4.764 4.764 4.801 -0.037 RESID 79 (E): C 175.200 175.200 175.121 0.079 RESID 79 (E): CA 54.771 54.771 54.055 0.716 RESID 79 (E): CB 32.002 32.002 32.747 -0.745 RESID 79 (E): H 8.219 8.219 7.717 0.502 RESID 80 (F): N 125.962 125.962 125.216 0.746 RESID 80 (F): HA 3.392 3.392 3.426 -0.034 RESID 80 (F): C 175.280 175.280 174.541 0.739 RESID 80 (F): CA 58.259 58.259 59.019 -0.760 RESID 80 (F): CB 38.548 38.548 38.923 -0.375 RESID 80 (F): H 8.935 8.935 8.708 0.227 RESID 81 (V): N 128.637 128.637 124.483 4.154 RESID 81 (V): HA 3.769 3.769 3.735 0.034 RESID 81 (V): C 174.733 174.733 175.010 -0.277 RESID 81 (V): CA 63.039 63.039 62.051 0.988 RESID 81 (V): CB 32.638 32.638 33.355 -0.717 RESID 81 (V): H 8.288 8.288 8.000 0.288 RESID 82 (G): N 100.310 100.310 104.023 -3.713 RESID 82 (G): C 172.515 172.515 172.332 0.183 RESID 82 (G): CA 45.220 45.220 44.178 1.042 RESID 82 (G): H 5.816 5.816 6.599 -0.783 RESID 83 (G): N 104.342 104.342 105.946 -1.604 RESID 83 (G): C 173.758 173.758 174.638 -0.880 RESID 83 (G): CA 43.823 43.823 43.527 0.296 RESID 83 (G): H 7.401 7.401 8.196 -0.795 RESID 84 (L): N 118.350 118.350 121.740 -3.390 RESID 84 (L): HA 3.781 3.781 4.154 -0.373 RESID 84 (L): C 178.245 178.245 178.694 -0.449 RESID 84 (L): CA 58.254 58.254 57.736 0.518 RESID 84 (L): CB 42.602 42.602 41.571 1.031 RESID 84 (L): H 8.807 8.807 8.636 0.171 RESID 85 (D): N 118.373 118.373 118.439 -0.066 RESID 85 (D): HA 4.266 4.266 4.364 -0.098 RESID 85 (D): C 178.296 178.296 178.325 -0.029 RESID 85 (D): CA 57.612 57.612 57.290 0.322 RESID 85 (D): CB 39.499 39.499 40.672 -1.173 RESID 85 (D): H 8.697 8.697 8.522 0.175 RESID 86 (I): N 120.495 120.495 119.246 1.249 RESID 86 (I): HA 3.846 3.846 3.961 -0.115 RESID 86 (I): C 177.657 177.657 178.134 -0.477 RESID 86 (I): CA 62.858 62.858 63.528 -0.670 RESID 86 (I): CB 37.513 37.513 37.121 0.392 RESID 86 (I): H 7.605 7.605 7.226 0.379 RESID 87 (V): N 120.596 120.596 117.294 3.302 RESID 87 (V): HA 3.307 3.307 3.755 -0.448 RESID 87 (V): C 177.629 177.629 178.045 -0.416 RESID 87 (V): CA 67.711 67.711 66.504 1.207 RESID 87 (V): CB 31.665 31.665 30.345 1.320 RESID 87 (V): H 7.934 7.934 8.148 -0.214 RESID 88 (T): N 112.971 112.971 113.972 -1.001 RESID 88 (T): HA 3.822 3.822 4.074 -0.252 RESID 88 (T): C 176.896 176.896 176.598 0.298 RESID 88 (T): CA 66.898 66.898 66.193 0.705 RESID 88 (T): CB 68.370 68.370 68.401 -0.031 RESID 88 (T): H 8.719 8.719 7.765 0.954 RESID 89 (K): N 123.633 123.633 123.039 0.594 RESID 89 (K): HA 4.149 4.149 4.041 0.108 RESID 89 (K): C 179.648 179.648 179.251 0.397 RESID 89 (K): CA 59.626 59.626 59.555 0.071 RESID 89 (K): CB 32.088 32.088 32.002 0.086 RESID 89 (K): H 7.568 7.568 7.978 -0.410 RESID 90 (M): N 118.147 118.147 118.671 -0.524 RESID 90 (M): HA 4.333 4.333 4.107 0.226 RESID 90 (M): C 179.634 179.634 178.906 0.728 RESID 90 (M): CA 58.590 58.590 59.072 -0.482 RESID 90 (M): CB 34.033 34.033 32.588 1.445 RESID 90 (M): H 8.520 8.520 8.299 0.221 RESID 91 (L): N 124.789 124.789 121.511 3.278 RESID 91 (L): HA 4.200 4.200 3.943 0.257 RESID 91 (L): C 179.696 179.696 179.236 0.460 RESID 91 (L): CA 58.081 58.081 57.790 0.291 RESID 91 (L): CB 41.861 41.861 41.883 -0.022 RESID 91 (L): H 8.792 8.792 8.108 0.684 RESID 92 (E): N 118.965 118.965 118.487 0.478 RESID 92 (E): HA 4.017 4.017 4.088 -0.071 RESID 92 (E): C 178.352 178.352 178.149 0.203 RESID 92 (E): CA 59.078 59.078 58.794 0.284 RESID 92 (E): CB 29.691 29.691 29.519 0.172 RESID 92 (E): H 7.999 7.999 8.291 -0.292 RESID 93 (S): N 111.381 111.381 113.024 -1.643 RESID 93 (S): HA 4.406 4.406 4.375 0.031 RESID 93 (S): C 175.948 175.948 175.407 0.541 RESID 93 (S): CA 59.192 59.192 58.758 0.434 RESID 93 (S): CB 64.227 64.227 63.723 0.504 RESID 93 (S): H 8.270 8.270 7.851 0.419 RESID 94 (G): N 109.172 109.172 109.559 -0.387 RESID 94 (G): C 174.906 174.906 175.532 -0.626 RESID 94 (G): CA 45.383 45.383 45.791 -0.408 RESID 94 (G): H 7.406 7.406 7.798 -0.392 RESID 95 (D): N 122.640 122.640 122.185 0.455 RESID 95 (D): HA 4.479 4.479 4.480 -0.001 RESID 95 (D): C 178.486 178.486 177.636 0.850 RESID 95 (D): CA 57.251 57.251 56.725 0.526 RESID 95 (D): CB 41.370 41.370 40.951 0.419 RESID 95 (D): H 8.337 8.337 7.805 0.532 RESID 96 (L): N 122.329 122.329 119.988 2.341 RESID 96 (L): HA 4.081 4.081 4.086 -0.005 RESID 96 (L): C 177.070 177.070 178.358 -1.288 RESID 96 (L): CA 57.960 57.960 58.138 -0.178 RESID 96 (L): CB 40.902 40.902 41.520 -0.619 RESID 96 (L): H 7.992 7.992 7.489 0.503 RESID 97 (K): N 118.159 118.159 118.479 -0.320 RESID 97 (K): HA 3.921 3.921 3.880 0.041 RESID 97 (K): C 178.245 178.245 178.817 -0.572 RESID 97 (K): CA 60.100 60.100 59.781 0.319 RESID 97 (K): CB 31.928 31.928 31.855 0.073 RESID 97 (K): H 8.254 8.254 8.203 0.051 RESID 98 (K): N 117.677 117.677 119.316 -1.639 RESID 98 (K): HA 3.937 3.937 4.041 -0.104 RESID 98 (K): C 177.471 177.471 178.733 -1.262 RESID 98 (K): CA 59.930 59.930 58.820 1.110 RESID 98 (K): CB 32.740 32.740 32.115 0.625 RESID 98 (K): H 7.388 7.388 7.847 -0.459 RESID 99 (M): N 119.426 119.426 118.944 0.482 RESID 99 (M): HA 4.138 4.138 4.126 0.012 RESID 99 (M): C 178.018 178.018 178.399 -0.381 RESID 99 (M): CA 59.151 59.151 59.058 0.093 RESID 99 (M): CB 32.550 32.550 32.457 0.093 RESID 99 (M): H 7.934 7.934 8.218 -0.284 RESID 100 (L): N 118.006 118.006 119.314 -1.308 RESID 100 (L): HA 3.791 3.791 3.854 -0.063 RESID 100 (L): C 178.592 178.592 178.850 -0.258 RESID 100 (L): CA 58.602 58.602 58.206 0.396 RESID 100 (L): CB 40.700 40.700 41.356 -0.656 RESID 100 (L): H 8.131 8.131 7.670 0.461 RESID 101 (R): N 118.551 118.551 118.106 0.445 RESID 101 (R): HA 4.126 4.126 4.023 0.103 RESID 101 (R): C 181.117 181.117 178.619 2.498 RESID 101 (R): CA 59.277 59.277 58.897 0.380 RESID 101 (R): CB 29.792 29.792 29.701 0.091 RESID 101 (R): H 8.045 8.045 7.888 0.157 RESID 102 (D): N 122.544 122.544 120.921 1.623 RESID 102 (D): HA 4.405 4.405 4.524 -0.119 RESID 102 (D): C 178.405 178.405 178.160 0.245 RESID 102 (D): CA 57.302 57.302 56.644 0.658 RESID 102 (D): CB 40.313 40.313 40.978 -0.665 RESID 102 (D): H 8.828 8.828 8.340 0.488 RESID 103 (K): N 116.177 116.177 116.640 -0.463 RESID 103 (K): HA 4.396 4.396 4.423 -0.027 RESID 103 (K): C 176.282 176.282 177.188 -0.906 RESID 103 (K): CA 55.324 55.324 55.151 0.173 RESID 103 (K): CB 32.715 32.715 32.934 -0.219 RESID 103 (K): H 7.847 7.847 8.040 -0.193 RESID 104 (G): N 108.597 108.597 108.144 0.453 RESID 104 (G): C 174.450 174.450 174.957 -0.507 RESID 104 (G): CA 46.323 46.323 45.292 1.031 RESID 104 (G): H 7.930 7.930 7.610 0.320 RESID 105 (I): N 123.232 123.232 119.652 3.580 RESID 105 (I): HA 4.109 4.109 4.303 -0.194 RESID 105 (I): C 175.374 175.374 176.775 -1.401 RESID 105 (I): CA 60.643 60.643 58.869 1.774 RESID 105 (I): CB 38.688 38.688 37.677 1.011 RESID 105 (I): H 8.323 8.323 8.006 0.317 RESID 106 (T): N 123.522 123.522 122.107 1.415 RESID 106 (T): HA 4.155 4.155 4.253 -0.098 RESID 106 (T): C 173.223 173.223 173.864 -0.641 RESID 106 (T): CA 63.189 63.189 63.624 -0.435 RESID 106 (T): CB 69.242 69.242 68.322 0.920 RESID 106 (T): H 8.521 8.521 8.517 0.004 RESID 107 (C): N 120.688 120.688 123.698 -3.010 RESID 107 (C): HA 4.867 4.867 5.407 -0.540 RESID 107 (C): C 173.798 173.798 173.736 0.062 RESID 107 (C): CA 56.552 56.552 56.457 0.095 RESID 107 (C): CB 30.462 30.462 30.971 -0.509 RESID 107 (C): H 8.247 8.247 8.187 0.060 RESID 108 (R): N 122.349 122.349 120.972 1.377 RESID 108 (R): HA 4.291 4.291 4.181 0.110 RESID 108 (R): C 175.547 175.547 176.606 -1.059 RESID 108 (R): CA 56.300 56.300 56.155 0.145 RESID 108 (R): CB 31.276 31.276 30.229 1.047 RESID 108 (R): H 8.512 8.512 8.492 0.020 RESID 109 (D): N 121.453 121.453 120.057 1.396 RESID 109 (D): HA 4.625 4.625 4.456 0.169 RESID 109 (D): C 174.973 174.973 176.755 -1.782 RESID 109 (D): CA 54.239 54.239 55.329 -1.090 RESID 109 (D): CB 40.956 40.956 41.268 -0.312 RESID 109 (D): H 8.399 8.399 8.391 0.008 N HA C CA CB H RESID 3 (M): 0.588 0.152 0.612 0.487 2.545 0.226 RESID 4 (V): -1.297 0.105 0.170 -0.665 1.520 -0.458 RESID 5 (K): 0.950 -0.524 -0.180 1.166 0.111 -0.111 RESID 6 (K): -1.253 -0.072 -1.495 0.142 0.750 -0.071 RESID 7 (D): -3.015 -0.115 0.602 -0.086 0.263 -0.527 RESID 8 (I): 0.632 -0.247 -0.005 -0.305 -0.348 0.016 RESID 9 (D): -0.738 -0.178 0.275 0.015 0.739 -0.079 RESID 10 (D): -1.316 -0.054 0.879 -0.158 -1.147 0.533 RESID 11 (T): 2.604 0.089 -0.792 0.098 -0.667 0.188 RESID 12 (I): 0.629 -0.095 -0.133 -0.058 -0.111 0.131 RESID 13 (K): -1.773 -0.103 0.327 1.096 0.607 -0.293 RESID 14 (S): 0.054 -0.087 -0.044 0.709 -0.276 0.168 RESID 15 (E): 0.449 0.216 0.424 -1.498 -0.461 0.077 RESID 16 (D): 1.788 -0.406 0.800 2.283 -1.197 -0.112 RESID 17 (V): 0.517 -0.117 0.354 1.151 0.137 0.681 RESID 18 (V): -1.459 0.133 -0.248 -0.401 0.042 -0.339 RESID 19 (T): 0.871 0.371 -1.858 -1.883 0.827 0.073 RESID 20 (F): -1.791 -0.023 0.090 -0.373 0.581 -0.864 RESID 21 (I): -1.720 -0.078 -0.313 0.244 1.131 -0.327 RESID 22 (K): -6.154 -0.028 -0.368 0.707 1.884 0.256 RESID 23 (G): 9.121 ----- -1.614 -0.179 ----- 1.439 RESID 24 (L): -3.151 0.169 0.793 -1.033 1.592 -0.778 RESID 25 (P): ----- -0.557 -0.114 1.572 -0.615 ----- RESID 26 (E): -5.478 -0.014 0.100 -0.534 -0.720 0.501 RESID 27 (A): -0.171 0.022 -2.591 0.484 -0.108 0.162 RESID 28 (P): ----- 0.051 2.187 0.272 -0.498 ----- RESID 29 (M): -0.196 0.201 -1.112 -2.432 -0.439 0.002 RESID 30 (C): -2.224 0.165 0.782 1.169 2.505 -0.284 RESID 31 (A): ----- 0.207 1.647 -0.192 0.219 ----- RESID 32 (Y): 4.358 0.081 0.964 -1.291 -0.412 0.536 RESID 33 (S): 9.877 -0.172 -1.254 1.981 0.206 2.015 RESID 34 (K): -1.326 -0.183 -1.495 0.974 -0.195 0.193 RESID 35 (R): -2.218 0.082 -0.959 0.588 0.005 -0.678 RESID 36 (M): -1.382 -0.104 -0.572 -0.155 -0.599 -0.348 RESID 37 (I): 0.509 -0.010 -0.663 -1.740 -1.320 0.396 RESID 38 (D): -1.127 -0.019 1.452 -0.518 -0.821 0.427 RESID 39 (V): 1.777 -0.146 -1.078 0.865 0.029 0.527 RESID 40 (L): -1.387 -0.134 0.781 -0.026 -0.682 0.102 RESID 41 (E): -2.537 0.172 1.874 -0.602 -0.646 0.275 RESID 42 (A): 3.290 0.002 1.045 0.565 -1.135 0.162 RESID 43 (L): 0.731 -0.124 0.230 0.978 1.182 0.036 RESID 44 (G): 2.371 ----- 0.070 1.040 ----- 0.614 RESID 45 (L): -1.341 -0.176 0.120 -0.062 0.008 -0.477 RESID 46 (E): 0.450 0.006 1.173 0.271 -1.456 -0.475 RESID 47 (Y): 0.516 -0.025 -0.885 0.266 0.826 0.122 RESID 48 (T): -0.268 -0.194 -1.136 0.614 0.125 0.096 RESID 49 (S): 0.824 0.369 0.422 -0.998 1.891 0.086 RESID 50 (F): 0.259 0.111 -0.455 0.180 1.065 -0.336 RESID 51 (D): -2.780 -0.135 1.218 0.601 -0.016 -0.386 RESID 52 (V): -2.466 -0.050 -0.158 -1.044 0.168 0.792 RESID 53 (L): -2.310 -0.151 1.538 -0.385 -0.082 0.407 RESID 54 (A): -1.495 -0.126 0.329 0.111 -0.444 -0.338 RESID 55 (H): -2.654 0.240 1.058 -0.396 1.336 -0.925 RESID 56 (P): ----- 0.104 ----- -0.234 -0.278 ----- RESID 57 (V): ----- 0.298 -0.328 -0.824 -0.607 1.864 RESID 58 (V): 1.409 -0.225 -0.158 -0.866 -0.202 -0.415 RESID 59 (R): 0.015 -0.275 0.103 0.993 0.437 0.019 RESID 60 (S): -3.284 -0.056 -0.236 -0.224 -0.605 0.323 RESID 61 (Y): 0.549 -0.204 0.265 -0.020 0.710 0.005 RESID 62 (V): 1.048 -0.087 -0.832 0.073 0.125 0.239 RESID 63 (K): -2.415 -0.035 -1.664 -0.321 0.589 -0.153 RESID 64 (E): -1.313 -0.000 -0.597 -0.729 0.093 -0.346 RESID 65 (V): -0.561 -0.094 -0.453 -0.076 -0.644 -0.209 RESID 66 (S): 0.201 0.038 -0.242 -0.840 0.472 -0.247 RESID 67 (E): 4.991 0.050 0.930 0.469 1.733 0.064 RESID 68 (W): -1.284 0.079 ----- -0.561 -0.298 0.161 RESID 69 (P): ----- 0.061 0.322 -0.256 -0.561 ----- RESID 70 (T): -1.955 -0.034 -1.329 -0.392 0.455 -0.274 RESID 71 (I): -1.535 -0.102 0.880 -0.913 0.861 -0.009 RESID 72 (P): ----- 0.397 -0.183 0.065 4.445 ----- RESID 73 (Q): -4.910 -0.111 0.523 0.875 1.130 -0.132 RESID 74 (L): 3.286 -0.187 -1.949 1.038 0.558 -0.624 RESID 75 (F): 4.583 -0.071 0.138 0.286 -0.947 0.437 RESID 76 (I): -4.059 0.005 -0.102 0.200 0.275 -0.668 RESID 77 (K): 3.068 0.274 -0.463 -0.586 1.252 1.114 RESID 78 (A): -3.468 -0.393 -0.584 -0.223 -0.058 1.014 RESID 79 (E): 1.941 -0.037 0.079 0.716 -0.745 0.502 RESID 80 (F): 0.746 -0.034 0.739 -0.760 -0.375 0.227 RESID 81 (V): 4.154 0.034 -0.277 0.988 -0.717 0.288 RESID 82 (G): -3.713 ----- 0.183 1.042 ----- -0.783 RESID 83 (G): -1.604 ----- -0.880 0.296 ----- -0.795 RESID 84 (L): -3.390 -0.373 -0.449 0.518 1.031 0.171 RESID 85 (D): -0.066 -0.098 -0.029 0.322 -1.173 0.175 RESID 86 (I): 1.249 -0.115 -0.477 -0.670 0.392 0.379 RESID 87 (V): 3.302 -0.448 -0.416 1.207 1.320 -0.214 RESID 88 (T): -1.001 -0.252 0.298 0.705 -0.031 0.954 RESID 89 (K): 0.594 0.108 0.397 0.071 0.086 -0.410 RESID 90 (M): -0.524 0.226 0.728 -0.482 1.445 0.221 RESID 91 (L): 3.278 0.257 0.460 0.291 -0.022 0.684 RESID 92 (E): 0.478 -0.071 0.203 0.284 0.172 -0.292 RESID 93 (S): -1.643 0.031 0.541 0.434 0.504 0.419 RESID 94 (G): -0.387 ----- -0.626 -0.408 ----- -0.392 RESID 95 (D): 0.455 -0.001 0.850 0.526 0.419 0.532 RESID 96 (L): 2.341 -0.005 -1.288 -0.178 -0.619 0.503 RESID 97 (K): -0.320 0.041 -0.572 0.319 0.073 0.051 RESID 98 (K): -1.639 -0.104 -1.262 1.110 0.625 -0.459 RESID 99 (M): 0.482 0.012 -0.381 0.093 0.093 -0.284 RESID 100 (L): -1.308 -0.063 -0.258 0.396 -0.656 0.461 RESID 101 (R): 0.445 0.103 2.498 0.380 0.091 0.157 RESID 102 (D): 1.623 -0.119 0.245 0.658 -0.665 0.488 RESID 103 (K): -0.463 -0.027 -0.906 0.173 -0.219 -0.193 RESID 104 (G): 0.453 ----- -0.507 1.031 ----- 0.320 RESID 105 (I): 3.580 -0.194 -1.401 1.774 1.011 0.317 RESID 106 (T): 1.415 -0.098 -0.641 -0.435 0.920 0.004 RESID 107 (C): -3.010 -0.540 0.062 0.095 -0.509 0.060 RESID 108 (R): 1.377 0.110 -1.059 0.145 1.047 0.020 RESID 109 (D): 1.396 0.169 -1.782 -1.090 -0.312 0.008 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 100 Average Difference: 0.073 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 114 Average Difference: 0.013 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 106 Average Difference: 0.087 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 0.796 ppm Count: 108 Average Difference: -0.098 +/- 0.793 ppm DATA CS_STAT_INFO CB RMS: 0.941 ppm Count: 102 Average Difference: -0.191 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 101 Average Difference: -0.082 +/- 0.514 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.517 -0.105 RESID 2 (A): C 177.283 177.283 176.701 0.582 RESID 2 (A): CA 52.284 52.284 51.559 0.725 RESID 2 (A): CB 19.504 19.504 20.482 -0.978 RESID 3 (M): N 121.052 121.052 122.927 -1.875 RESID 3 (M): HA 4.458 4.458 4.474 -0.016 RESID 3 (M): C 175.185 175.185 176.082 -0.897 RESID 3 (M): CA 56.001 56.001 55.238 0.763 RESID 3 (M): CB 34.282 34.282 33.229 1.053 RESID 3 (M): H 8.313 8.313 8.384 -0.071 RESID 4 (V): N 116.976 116.976 120.839 -3.863 RESID 4 (V): HA 4.642 4.642 4.661 -0.019 RESID 4 (V): C 176.976 176.976 176.731 0.245 RESID 4 (V): CA 59.752 59.752 59.595 0.157 RESID 4 (V): CB 34.878 34.878 34.139 0.739 RESID 4 (V): H 8.432 8.432 8.633 -0.201 RESID 5 (K): N 123.795 123.795 123.620 0.175 RESID 5 (K): HA 3.586 3.586 4.061 -0.475 RESID 5 (K): C 178.205 178.205 178.290 -0.085 RESID 5 (K): CA 61.062 61.062 59.762 1.300 RESID 5 (K): CB 32.223 32.223 32.073 0.150 RESID 5 (K): H 8.725 8.725 8.802 -0.077 RESID 6 (K): N 117.559 117.559 118.671 -1.112 RESID 6 (K): HA 4.074 4.074 4.095 -0.021 RESID 6 (K): C 176.976 176.976 178.404 -1.428 RESID 6 (K): CA 59.019 59.019 59.336 -0.317 RESID 6 (K): CB 32.658 32.658 32.144 0.514 RESID 6 (K): H 8.395 8.395 8.419 -0.024 RESID 7 (D): N 116.710 116.710 119.815 -3.105 RESID 7 (D): HA 4.364 4.364 4.413 -0.049 RESID 7 (D): C 179.180 179.180 178.512 0.668 RESID 7 (D): CA 57.410 57.410 57.509 -0.099 RESID 7 (D): CB 40.875 40.875 40.343 0.532 RESID 7 (D): H 7.415 7.415 8.083 -0.668 RESID 8 (I): N 120.990 120.990 119.815 1.175 RESID 8 (I): HA 3.277 3.277 3.472 -0.195 RESID 8 (I): C 177.537 177.537 177.617 -0.080 RESID 8 (I): CA 64.560 64.560 65.109 -0.549 RESID 8 (I): CB 37.069 37.069 37.280 -0.211 RESID 8 (I): H 7.302 7.302 7.264 0.038 RESID 9 (D): N 120.214 120.214 120.456 -0.242 RESID 9 (D): HA 4.207 4.207 4.425 -0.218 RESID 9 (D): C 178.564 178.564 178.569 -0.005 RESID 9 (D): CA 58.008 58.008 57.474 0.534 RESID 9 (D): CB 41.882 41.882 41.069 0.813 RESID 9 (D): H 7.884 7.884 8.077 -0.193 RESID 10 (D): N 117.314 117.314 118.247 -0.933 RESID 10 (D): HA 4.324 4.324 4.474 -0.150 RESID 10 (D): C 179.340 179.340 178.348 0.992 RESID 10 (D): CA 57.186 57.186 57.094 0.092 RESID 10 (D): CB 39.913 39.913 40.996 -1.083 RESID 10 (D): H 8.856 8.856 8.444 0.412 RESID 11 (T): N 119.032 119.032 117.062 1.970 RESID 11 (T): HA 4.061 4.061 4.096 -0.035 RESID 11 (T): C 175.574 175.574 176.437 -0.863 RESID 11 (T): CA 67.210 67.210 66.985 0.225 RESID 11 (T): CB 68.319 68.319 68.775 -0.456 RESID 11 (T): H 7.670 7.670 7.535 0.135 RESID 12 (I): N 122.228 122.228 121.499 0.729 RESID 12 (I): HA 3.639 3.639 3.685 -0.046 RESID 12 (I): C 177.455 177.455 177.483 -0.028 RESID 12 (I): CA 64.909 64.909 65.260 -0.351 RESID 12 (I): CB 37.578 37.578 37.077 0.501 RESID 12 (I): H 8.303 8.303 8.680 -0.377 RESID 13 (K): N 114.462 114.462 117.297 -2.835 RESID 13 (K): HA 4.134 4.134 4.296 -0.162 RESID 13 (K): C 177.547 177.547 177.687 -0.140 RESID 13 (K): CA 58.400 58.400 57.848 0.552 RESID 13 (K): CB 33.006 33.006 32.719 0.287 RESID 13 (K): H 7.709 7.709 7.502 0.207 RESID 14 (S): N 112.642 112.642 113.130 -0.488 RESID 14 (S): HA 4.551 4.551 4.506 0.045 RESID 14 (S): C 174.532 174.532 174.422 0.110 RESID 14 (S): CA 59.744 59.744 59.040 0.704 RESID 14 (S): CB 65.009 65.009 64.867 0.142 RESID 14 (S): H 7.749 7.749 7.688 0.061 RESID 15 (E): N 121.266 121.266 121.753 -0.487 RESID 15 (E): HA 4.564 4.564 4.354 0.210 RESID 15 (E): C 176.789 176.789 176.158 0.631 RESID 15 (E): CA 54.445 54.445 55.685 -1.240 RESID 15 (E): CB 30.326 30.326 30.372 -0.046 RESID 15 (E): H 8.101 8.101 8.076 0.025 RESID 16 (D): N 122.253 122.253 119.457 2.796 RESID 16 (D): HA 4.340 4.340 4.816 -0.476 RESID 16 (D): C 176.469 176.469 175.930 0.539 RESID 16 (D): CA 58.759 58.759 56.098 2.661 RESID 16 (D): CB 40.818 40.818 42.364 -1.546 RESID 16 (D): H 8.685 8.685 8.802 -0.117 RESID 17 (V): N 118.536 118.536 118.035 0.501 RESID 17 (V): HA 4.915 4.915 4.962 -0.047 RESID 17 (V): C 174.452 174.452 173.942 0.510 RESID 17 (V): CA 61.903 61.903 61.178 0.725 RESID 17 (V): CB 34.377 34.377 35.039 -0.662 RESID 17 (V): H 8.547 8.547 7.762 0.785 RESID 18 (V): N 125.917 125.917 126.116 -0.199 RESID 18 (V): HA 5.255 5.255 5.213 0.042 RESID 18 (V): C 174.158 174.158 174.542 -0.384 RESID 18 (V): CA 60.102 60.102 60.445 -0.343 RESID 18 (V): CB 36.055 36.055 36.021 0.034 RESID 18 (V): H 8.755 8.755 9.050 -0.295 RESID 19 (T): N 120.107 120.107 118.107 2.000 RESID 19 (T): HA 5.795 5.795 5.358 0.437 RESID 19 (T): C 171.126 171.126 172.680 -1.554 RESID 19 (T): CA 58.118 58.118 59.700 -1.582 RESID 19 (T): CB 72.547 72.547 71.408 1.139 RESID 19 (T): H 8.938 8.938 8.467 0.471 RESID 20 (F): N 125.287 125.287 124.211 1.076 RESID 20 (F): HA 5.504 5.504 5.597 -0.093 RESID 20 (F): C 175.200 175.200 175.116 0.084 RESID 20 (F): CA 56.498 56.498 56.783 -0.285 RESID 20 (F): CB 41.661 41.661 41.107 0.554 RESID 20 (F): H 8.230 8.230 8.554 -0.324 RESID 21 (I): N 114.660 114.660 116.888 -2.228 RESID 21 (I): HA 4.812 4.812 4.908 -0.096 RESID 21 (I): C 173.918 173.918 174.212 -0.294 RESID 21 (I): CA 59.363 59.363 58.958 0.405 RESID 21 (I): CB 43.820 43.820 42.726 1.094 RESID 21 (I): H 9.042 9.042 9.366 -0.324 RESID 22 (K): N 117.197 117.197 122.762 -5.565 RESID 22 (K): HA 4.603 4.603 4.583 0.020 RESID 22 (K): C 175.935 175.935 175.601 0.334 RESID 22 (K): CA 56.698 56.698 55.561 1.137 RESID 22 (K): CB 33.193 33.193 31.616 1.577 RESID 22 (K): H 8.581 8.581 8.614 -0.033 RESID 23 (G): N 117.108 117.108 107.968 9.140 RESID 23 (G): C 170.793 170.793 172.662 -1.869 RESID 23 (G): CA 44.637 44.637 44.733 -0.096 RESID 23 (G): H 9.178 9.178 7.552 1.626 RESID 24 (L): N 117.859 117.859 121.463 -3.604 RESID 24 (L): HA 4.860 4.860 4.569 0.291 RESID 24 (L): C 176.709 176.709 176.055 0.654 RESID 24 (L): CA 51.950 51.950 53.403 -1.453 RESID 24 (L): CB 43.008 43.008 41.330 1.678 RESID 24 (L): H 7.162 7.162 8.144 -0.982 RESID 25 (P): HA 3.953 3.953 4.457 -0.504 RESID 25 (P): C 177.190 177.190 177.550 -0.360 RESID 25 (P): CA 66.322 66.322 64.930 1.392 RESID 25 (P): CB 31.724 31.724 32.277 -0.553 RESID 26 (E): N 111.260 111.260 117.505 -6.245 RESID 26 (E): HA 4.205 4.205 4.186 0.019 RESID 26 (E): C 176.429 176.429 176.539 -0.110 RESID 26 (E): CA 56.743 56.743 57.797 -1.054 RESID 26 (E): CB 28.698 28.698 29.326 -0.628 RESID 26 (E): H 8.807 8.807 8.335 0.472 RESID 27 (A): N 122.547 122.547 123.033 -0.486 RESID 27 (A): HA 4.587 4.587 4.611 -0.024 RESID 27 (A): C 172.342 172.342 174.957 -2.615 RESID 27 (A): CA 50.884 50.884 50.093 0.791 RESID 27 (A): CB 18.695 18.695 18.852 -0.157 RESID 27 (A): H 7.856 7.856 7.714 0.142 RESID 28 (P): HA 4.642 4.642 4.554 0.088 RESID 28 (P): C 178.512 178.512 176.365 2.147 RESID 28 (P): CA 63.106 63.106 62.750 0.356 RESID 28 (P): CB 32.065 32.065 32.818 -0.753 RESID 29 (M): N 119.426 119.426 120.063 -0.637 RESID 29 (M): HA 4.758 4.758 4.632 0.126 RESID 29 (M): C 175.374 175.374 175.868 -0.494 RESID 29 (M): CA 54.594 54.594 56.220 -1.626 RESID 29 (M): CB 33.036 33.036 33.167 -0.131 RESID 29 (M): H 8.828 8.828 8.835 -0.007 RESID 30 (C): N 116.089 116.089 117.911 -1.822 RESID 30 (C): HA 4.852 4.852 4.676 0.176 RESID 30 (C): C 176.028 176.028 174.189 1.839 RESID 30 (C): CA 58.725 58.725 57.884 0.841 RESID 30 (C): CB 33.259 33.259 31.432 1.827 RESID 30 (C): H 7.455 7.455 7.542 -0.087 RESID 31 (A): HA 4.080 4.080 4.100 -0.020 RESID 31 (A): C 180.222 180.222 178.355 1.867 RESID 31 (A): CA 54.694 54.694 54.677 0.017 RESID 31 (A): CB 18.681 18.681 18.674 0.007 RESID 32 (Y): N 121.972 121.972 116.980 4.992 RESID 32 (Y): HA 4.333 4.333 4.238 0.095 RESID 32 (Y): C 178.673 178.673 178.163 0.510 RESID 32 (Y): CA 59.929 59.929 61.105 -1.176 RESID 32 (Y): CB 37.037 37.037 37.572 -0.535 RESID 32 (Y): H 8.846 8.846 8.674 0.172 RESID 33 (S): N 125.375 125.375 115.242 10.133 RESID 33 (S): HA 4.013 4.013 4.212 -0.199 RESID 33 (S): C 174.906 174.906 176.187 -1.281 RESID 33 (S): CA 64.417 64.417 62.238 2.179 RESID 33 (S): CB 62.687 62.687 62.537 0.150 RESID 33 (S): H 10.272 10.272 7.810 2.462 RESID 34 (K): N 121.216 121.216 123.186 -1.970 RESID 34 (K): HA 3.853 3.853 3.936 -0.083 RESID 34 (K): C 177.083 177.083 178.726 -1.643 RESID 34 (K): CA 59.663 59.663 59.624 0.039 RESID 34 (K): CB 32.150 32.150 32.463 -0.313 RESID 34 (K): H 8.024 8.024 7.970 0.054 RESID 35 (R): N 117.269 117.269 118.770 -1.501 RESID 35 (R): HA 4.149 4.149 4.117 0.032 RESID 35 (R): C 178.058 178.058 178.806 -0.748 RESID 35 (R): CA 58.976 58.976 58.218 0.758 RESID 35 (R): CB 29.712 29.712 29.896 -0.184 RESID 35 (R): H 7.559 7.559 8.214 -0.655 RESID 36 (M): N 117.954 117.954 120.015 -2.061 RESID 36 (M): HA 4.068 4.068 4.116 -0.048 RESID 36 (M): C 176.963 176.963 177.527 -0.564 RESID 36 (M): CA 58.195 58.195 59.510 -1.315 RESID 36 (M): CB 31.742 31.742 32.735 -0.993 RESID 36 (M): H 8.027 8.027 8.054 -0.027 RESID 37 (I): N 118.650 118.650 118.975 -0.325 RESID 37 (I): HA 3.520 3.520 3.518 0.002 RESID 37 (I): C 177.631 177.631 177.924 -0.293 RESID 37 (I): CA 61.873 61.873 63.249 -1.376 RESID 37 (I): CB 35.172 35.172 36.332 -1.160 RESID 37 (I): H 7.825 7.825 7.521 0.304 RESID 38 (D): N 119.229 119.229 120.889 -1.660 RESID 38 (D): HA 4.330 4.330 4.371 -0.041 RESID 38 (D): C 180.208 180.208 178.873 1.335 RESID 38 (D): CA 57.530 57.530 57.904 -0.374 RESID 38 (D): CB 39.970 39.970 40.791 -0.821 RESID 38 (D): H 8.629 8.629 8.117 0.512 RESID 39 (V): N 121.475 121.475 119.884 1.591 RESID 39 (V): HA 3.575 3.575 3.609 -0.034 RESID 39 (V): C 177.056 177.056 178.024 -0.968 RESID 39 (V): CA 66.810 66.810 66.185 0.625 RESID 39 (V): CB 31.495 31.495 31.814 -0.318 RESID 39 (V): H 7.879 7.879 7.357 0.522 RESID 40 (L): N 118.145 118.145 119.062 -0.917 RESID 40 (L): HA 3.774 3.774 3.962 -0.188 RESID 40 (L): C 179.794 179.794 178.958 0.836 RESID 40 (L): CA 58.164 58.164 57.841 0.323 RESID 40 (L): CB 40.597 40.597 41.294 -0.697 RESID 40 (L): H 7.574 7.574 7.295 0.279 RESID 41 (E): N 116.305 116.305 119.186 -2.881 RESID 41 (E): HA 4.297 4.297 4.179 0.118 RESID 41 (E): C 181.117 181.117 179.262 1.855 RESID 41 (E): CA 58.552 58.552 58.988 -0.436 RESID 41 (E): CB 29.121 29.121 29.680 -0.559 RESID 41 (E): H 8.871 8.871 8.566 0.305 RESID 42 (A): N 124.797 124.797 121.357 3.440 RESID 42 (A): HA 4.165 4.165 4.165 -0.000 RESID 42 (A): C 180.275 180.275 178.908 1.367 RESID 42 (A): CA 54.980 54.980 54.533 0.447 RESID 42 (A): CB 17.659 17.659 18.657 -0.998 RESID 42 (A): H 8.285 8.285 8.392 -0.107 RESID 43 (L): N 115.767 115.767 115.207 0.560 RESID 43 (L): HA 4.249 4.249 4.414 -0.165 RESID 43 (L): C 177.177 177.177 176.689 0.488 RESID 43 (L): CA 55.406 55.406 54.222 1.184 RESID 43 (L): CB 43.483 43.483 42.214 1.269 RESID 43 (L): H 7.528 7.528 7.573 -0.045 RESID 44 (G): N 108.593 108.593 107.277 1.316 RESID 44 (G): C 175.011 175.011 174.554 0.457 RESID 44 (G): CA 46.341 46.341 45.249 1.092 RESID 44 (G): H 7.927 7.927 7.365 0.562 RESID 45 (L): N 117.269 117.269 118.053 -0.784 RESID 45 (L): HA 4.452 4.452 4.948 -0.496 RESID 45 (L): C 176.976 176.976 176.912 0.064 RESID 45 (L): CA 54.400 54.400 53.418 0.982 RESID 45 (L): CB 42.716 42.716 43.144 -0.428 RESID 45 (L): H 7.482 7.482 7.963 -0.481 RESID 46 (E): N 121.177 121.177 122.150 -0.973 RESID 46 (E): HA 4.463 4.463 4.320 0.143 RESID 46 (E): C 176.135 176.135 175.287 0.848 RESID 46 (E): CA 55.524 55.524 55.737 -0.213 RESID 46 (E): CB 30.233 30.233 30.099 0.134 RESID 46 (E): H 8.250 8.250 8.753 -0.503 RESID 47 (Y): N 119.617 119.617 120.721 -1.104 RESID 47 (Y): HA 5.298 5.298 5.391 -0.093 RESID 47 (Y): C 173.798 173.798 175.088 -1.290 RESID 47 (Y): CA 55.824 55.824 55.227 0.597 RESID 47 (Y): CB 41.071 41.071 40.501 0.570 RESID 47 (Y): H 7.874 7.874 7.805 0.069 RESID 48 (T): N 117.577 117.577 116.960 0.617 RESID 48 (T): HA 4.266 4.266 4.493 -0.227 RESID 48 (T): C 171.941 171.941 173.083 -1.142 RESID 48 (T): CA 62.299 62.299 61.714 0.585 RESID 48 (T): CB 70.899 70.899 71.265 -0.366 RESID 48 (T): H 8.549 8.549 8.299 0.250 RESID 49 (S): N 121.488 121.488 121.067 0.421 RESID 49 (S): HA 5.516 5.516 4.957 0.559 RESID 49 (S): C 173.691 173.691 173.315 0.376 RESID 49 (S): CA 55.758 55.758 57.102 -1.344 RESID 49 (S): CB 66.386 66.386 64.376 2.010 RESID 49 (S): H 8.536 8.536 8.462 0.074 RESID 50 (F): N 124.791 124.791 124.065 0.726 RESID 50 (F): HA 4.715 4.715 4.635 0.080 RESID 50 (F): C 173.608 173.608 174.092 -0.484 RESID 50 (F): CA 57.339 57.339 56.865 0.474 RESID 50 (F): CB 43.529 43.529 42.182 1.347 RESID 50 (F): H 8.627 8.627 8.943 -0.316 RESID 51 (D): N 120.606 120.606 123.826 -3.220 RESID 51 (D): HA 5.370 5.370 5.387 -0.017 RESID 51 (D): C 178.779 178.779 177.881 0.898 RESID 51 (D): CA 52.234 52.234 52.094 0.140 RESID 51 (D): CB 42.175 42.175 40.943 1.232 RESID 51 (D): H 8.415 8.415 8.727 -0.312 RESID 52 (V): N 119.623 119.623 119.370 0.253 RESID 52 (V): HA 4.106 4.106 4.118 -0.012 RESID 52 (V): C 176.682 176.682 176.202 0.480 RESID 52 (V): CA 63.327 63.327 64.091 -0.764 RESID 52 (V): CB 31.774 31.774 31.862 -0.088 RESID 52 (V): H 9.307 9.307 8.326 0.981 RESID 53 (L): N 118.392 118.392 117.801 0.591 RESID 53 (L): HA 4.258 4.258 4.389 -0.131 RESID 53 (L): C 179.153 179.153 177.448 1.705 RESID 53 (L): CA 55.763 55.763 55.655 0.108 RESID 53 (L): CB 41.035 41.035 41.565 -0.530 RESID 53 (L): H 9.008 9.008 8.056 0.952 RESID 54 (A): N 119.577 119.577 119.425 0.152 RESID 54 (A): HA 4.240 4.240 4.489 -0.249 RESID 54 (A): C 177.657 177.657 176.846 0.811 RESID 54 (A): CA 53.388 53.388 52.032 1.356 RESID 54 (A): CB 20.119 20.119 20.565 -0.446 RESID 54 (A): H 7.304 7.304 7.405 -0.101 RESID 55 (H): N 114.383 114.383 117.817 -3.434 RESID 55 (H): HA 5.124 5.124 4.902 0.222 RESID 55 (H): C 174.238 174.238 173.373 0.865 RESID 55 (H): CA 54.094 54.094 55.400 -1.306 RESID 55 (H): CB 33.789 33.789 32.221 1.568 RESID 55 (H): H 6.894 6.894 7.916 -1.022 RESID 56 (P): HA 4.326 4.326 4.300 0.026 RESID 56 (P): CA 65.262 65.262 65.340 -0.078 RESID 56 (P): CB 32.041 32.041 32.445 -0.404 RESID 57 (V): HA 3.987 3.987 3.668 0.319 RESID 57 (V): C 177.804 177.804 178.080 -0.276 RESID 57 (V): CA 65.327 65.327 66.282 -0.955 RESID 57 (V): CB 31.221 31.221 31.809 -0.588 RESID 57 (V): H 9.778 9.778 7.938 1.840 RESID 58 (V): N 120.641 120.641 118.556 2.085 RESID 58 (V): HA 3.532 3.532 3.744 -0.212 RESID 58 (V): C 177.270 177.270 177.334 -0.064 RESID 58 (V): CA 65.910 65.910 67.095 -1.185 RESID 58 (V): CB 31.422 31.422 31.667 -0.245 RESID 58 (V): H 7.540 7.540 7.923 -0.383 RESID 59 (R): N 118.263 118.263 119.129 -0.866 RESID 59 (R): HA 3.914 3.914 4.123 -0.209 RESID 59 (R): C 178.579 178.579 178.575 0.004 RESID 59 (R): CA 59.979 59.979 59.170 0.809 RESID 59 (R): CB 29.952 29.952 29.713 0.239 RESID 59 (R): H 7.536 7.536 7.517 0.019 RESID 60 (S): N 113.091 113.091 115.890 -2.799 RESID 60 (S): HA 4.161 4.161 4.198 -0.037 RESID 60 (S): C 175.761 175.761 176.063 -0.302 RESID 60 (S): CA 61.435 61.435 61.206 0.229 RESID 60 (S): CB 62.721 62.721 63.037 -0.316 RESID 60 (S): H 8.204 8.204 8.442 -0.238 RESID 61 (Y): N 123.436 123.436 122.787 0.649 RESID 61 (Y): HA 3.882 3.882 4.096 -0.214 RESID 61 (Y): C 177.731 177.731 177.037 0.694 RESID 61 (Y): CA 62.028 62.028 61.897 0.131 RESID 61 (Y): CB 39.155 39.155 38.462 0.693 RESID 61 (Y): H 8.024 8.024 7.963 0.061 RESID 62 (V): N 115.253 115.253 114.537 0.716 RESID 62 (V): HA 3.529 3.529 3.713 -0.184 RESID 62 (V): C 176.990 176.990 177.728 -0.738 RESID 62 (V): CA 65.224 65.224 64.812 0.412 RESID 62 (V): CB 31.436 31.436 30.742 0.694 RESID 62 (V): H 7.754 7.754 7.398 0.356 RESID 63 (K): N 117.543 117.543 120.679 -3.136 RESID 63 (K): HA 4.029 4.029 4.054 -0.025 RESID 63 (K): C 177.549 177.549 178.835 -1.286 RESID 63 (K): CA 58.327 58.327 59.230 -0.903 RESID 63 (K): CB 32.761 32.761 32.277 0.484 RESID 63 (K): H 7.367 7.367 7.248 0.119 RESID 64 (E): N 116.093 116.093 116.223 -0.130 RESID 64 (E): HA 4.114 4.114 4.265 -0.151 RESID 64 (E): C 177.547 177.547 178.219 -0.672 RESID 64 (E): CA 57.505 57.505 58.203 -0.698 RESID 64 (E): CB 30.377 30.377 30.830 -0.453 RESID 64 (E): H 7.701 7.701 7.932 -0.231 RESID 65 (V): N 116.739 116.739 117.694 -0.955 RESID 65 (V): HA 3.835 3.835 3.914 -0.079 RESID 65 (V): C 176.335 176.335 176.567 -0.232 RESID 65 (V): CA 63.496 63.496 63.696 -0.200 RESID 65 (V): CB 32.243 32.243 32.374 -0.131 RESID 65 (V): H 7.608 7.608 7.985 -0.377 RESID 66 (S): N 114.353 114.353 113.577 0.776 RESID 66 (S): HA 4.230 4.230 4.347 -0.117 RESID 66 (S): C 174.345 174.345 175.055 -0.710 RESID 66 (S): CA 58.038 58.038 58.353 -0.315 RESID 66 (S): CB 63.898 63.898 64.416 -0.518 RESID 66 (S): H 7.526 7.526 7.724 -0.198 RESID 67 (E): N 121.681 121.681 116.390 5.291 RESID 67 (E): HA 3.865 3.865 3.966 -0.101 RESID 67 (E): C 175.748 175.748 175.113 0.635 RESID 67 (E): CA 57.845 57.845 57.176 0.669 RESID 67 (E): CB 29.380 29.380 27.539 1.841 RESID 67 (E): H 7.966 7.966 8.140 -0.174 RESID 68 (W): N 119.264 119.264 121.360 -2.096 RESID 68 (W): HA 4.935 4.935 4.796 0.139 RESID 68 (W): CA 53.856 53.856 54.775 -0.919 RESID 68 (W): CB 30.717 30.717 30.470 0.247 RESID 68 (W): H 7.633 7.633 7.260 0.373 RESID 69 (P): HA 4.442 4.442 4.330 0.112 RESID 69 (P): C 176.375 176.375 176.322 0.053 RESID 69 (P): CA 63.567 63.567 63.961 -0.394 RESID 69 (P): CB 31.513 31.513 31.811 -0.298 RESID 70 (T): N 114.312 114.312 115.858 -1.546 RESID 70 (T): HA 4.344 4.344 4.331 0.013 RESID 70 (T): C 172.275 172.275 174.076 -1.801 RESID 70 (T): CA 61.465 61.465 63.121 -1.656 RESID 70 (T): CB 70.433 70.433 69.997 0.436 RESID 70 (T): H 7.162 7.162 7.554 -0.392 RESID 71 (I): N 123.770 123.770 124.731 -0.961 RESID 71 (I): HA 4.502 4.502 4.518 -0.016 RESID 71 (I): C 175.106 175.106 175.167 -0.061 RESID 71 (I): CA 55.755 55.755 56.823 -1.068 RESID 71 (I): CB 40.077 40.077 37.907 2.170 RESID 71 (I): H 8.398 8.398 8.316 0.082 RESID 72 (P): HA 5.558 5.558 5.010 0.548 RESID 72 (P): C 175.507 175.507 175.731 -0.224 RESID 72 (P): CA 62.438 62.438 62.575 -0.137 RESID 72 (P): CB 37.656 37.656 33.012 4.644 RESID 73 (Q): N 112.013 112.013 115.930 -3.917 RESID 73 (Q): HA 5.092 5.092 5.260 -0.168 RESID 73 (Q): C 174.559 174.559 174.217 0.342 RESID 73 (Q): CA 55.529 55.529 54.443 1.086 RESID 73 (Q): CB 34.440 34.440 33.300 1.140 RESID 73 (Q): H 8.521 8.521 8.427 0.094 RESID 74 (L): N 124.684 124.684 121.159 3.525 RESID 74 (L): HA 5.332 5.332 5.368 -0.036 RESID 74 (L): C 172.761 172.761 174.591 -1.830 RESID 74 (L): CA 54.555 54.555 53.572 0.983 RESID 74 (L): CB 47.043 47.043 46.330 0.713 RESID 74 (L): H 8.266 8.266 8.849 -0.583 RESID 75 (F): N 126.827 126.827 123.072 3.755 RESID 75 (F): HA 5.243 5.243 5.409 -0.166 RESID 75 (F): C 174.813 174.813 174.693 0.120 RESID 75 (F): CA 57.068 57.068 56.640 0.428 RESID 75 (F): CB 42.649 42.649 43.504 -0.855 RESID 75 (F): H 9.692 9.692 9.222 0.470 RESID 76 (I): N 118.421 118.421 122.287 -3.866 RESID 76 (I): HA 5.103 5.103 4.955 0.148 RESID 76 (I): C 176.242 176.242 176.413 -0.171 RESID 76 (I): CA 59.193 59.193 58.867 0.326 RESID 76 (I): CB 40.525 40.525 39.851 0.674 RESID 76 (I): H 8.612 8.612 9.270 -0.658 RESID 77 (K): N 129.856 129.856 126.744 3.112 RESID 77 (K): HA 4.192 4.192 3.904 0.288 RESID 77 (K): C 175.887 175.887 176.183 -0.296 RESID 77 (K): CA 56.601 56.601 57.503 -0.902 RESID 77 (K): CB 30.599 30.599 29.290 1.309 RESID 77 (K): H 10.357 10.357 9.207 1.150 RESID 78 (A): N 114.323 114.323 118.253 -3.930 RESID 78 (A): HA 3.838 3.838 4.220 -0.382 RESID 78 (A): C 175.949 175.949 176.454 -0.505 RESID 78 (A): CA 53.518 53.518 53.504 0.014 RESID 78 (A): CB 18.235 18.235 18.093 0.142 RESID 78 (A): H 9.554 9.554 8.302 1.252 RESID 79 (E): N 120.498 120.498 118.292 2.206 RESID 79 (E): HA 4.764 4.764 4.785 -0.021 RESID 79 (E): C 175.200 175.200 174.674 0.526 RESID 79 (E): CA 54.771 54.771 54.410 0.361 RESID 79 (E): CB 32.002 32.002 33.103 -1.101 RESID 79 (E): H 8.219 8.219 7.739 0.480 RESID 80 (F): N 125.962 125.962 125.416 0.546 RESID 80 (F): HA 3.392 3.392 3.555 -0.163 RESID 80 (F): C 175.280 175.280 174.490 0.790 RESID 80 (F): CA 58.259 58.259 58.347 -0.088 RESID 80 (F): CB 38.548 38.548 39.124 -0.576 RESID 80 (F): H 8.935 8.935 8.765 0.170 RESID 81 (V): N 128.637 128.637 123.682 4.955 RESID 81 (V): HA 3.769 3.769 3.912 -0.143 RESID 81 (V): C 174.733 174.733 174.419 0.314 RESID 81 (V): CA 63.039 63.039 61.987 1.052 RESID 81 (V): CB 32.638 32.638 33.703 -1.065 RESID 81 (V): H 8.288 8.288 7.590 0.698 RESID 82 (G): N 100.310 100.310 105.040 -4.730 RESID 82 (G): C 172.515 172.515 172.302 0.213 RESID 82 (G): CA 45.220 45.220 44.660 0.560 RESID 82 (G): H 5.816 5.816 6.522 -0.706 RESID 83 (G): N 104.342 104.342 106.741 -2.399 RESID 83 (G): C 173.758 173.758 174.920 -1.162 RESID 83 (G): CA 43.823 43.823 43.790 0.033 RESID 83 (G): H 7.401 7.401 8.369 -0.968 RESID 84 (L): N 118.350 118.350 121.915 -3.565 RESID 84 (L): HA 3.781 3.781 4.164 -0.383 RESID 84 (L): C 178.245 178.245 178.676 -0.431 RESID 84 (L): CA 58.254 58.254 57.921 0.333 RESID 84 (L): CB 42.602 42.602 41.610 0.992 RESID 84 (L): H 8.807 8.807 8.283 0.524 RESID 85 (D): N 118.373 118.373 118.123 0.250 RESID 85 (D): HA 4.266 4.266 4.424 -0.158 RESID 85 (D): C 178.296 178.296 178.294 0.002 RESID 85 (D): CA 57.612 57.612 57.189 0.423 RESID 85 (D): CB 39.499 39.499 40.429 -0.930 RESID 85 (D): H 8.697 8.697 8.721 -0.024 RESID 86 (I): N 120.495 120.495 118.578 1.917 RESID 86 (I): HA 3.846 3.846 3.953 -0.107 RESID 86 (I): C 177.657 177.657 178.206 -0.549 RESID 86 (I): CA 62.858 62.858 63.681 -0.823 RESID 86 (I): CB 37.513 37.513 37.096 0.417 RESID 86 (I): H 7.605 7.605 7.606 -0.001 RESID 87 (V): N 120.596 120.596 116.597 3.999 RESID 87 (V): HA 3.307 3.307 3.751 -0.444 RESID 87 (V): C 177.629 177.629 177.643 -0.014 RESID 87 (V): CA 67.711 67.711 66.414 1.297 RESID 87 (V): CB 31.665 31.665 30.889 0.777 RESID 87 (V): H 7.934 7.934 8.164 -0.230 RESID 88 (T): N 112.971 112.971 112.859 0.112 RESID 88 (T): HA 3.822 3.822 4.001 -0.179 RESID 88 (T): C 176.896 176.896 176.654 0.242 RESID 88 (T): CA 66.898 66.898 66.077 0.821 RESID 88 (T): CB 68.370 68.370 68.662 -0.292 RESID 88 (T): H 8.719 8.719 7.868 0.851 RESID 89 (K): N 123.633 123.633 122.296 1.337 RESID 89 (K): HA 4.149 4.149 4.049 0.100 RESID 89 (K): C 179.648 179.648 179.000 0.648 RESID 89 (K): CA 59.626 59.626 59.401 0.225 RESID 89 (K): CB 32.088 32.088 32.062 0.026 RESID 89 (K): H 7.568 7.568 8.227 -0.659 RESID 90 (M): N 118.147 118.147 118.815 -0.668 RESID 90 (M): HA 4.333 4.333 4.121 0.212 RESID 90 (M): C 179.634 179.634 178.763 0.871 RESID 90 (M): CA 58.590 58.590 59.318 -0.728 RESID 90 (M): CB 34.033 34.033 32.536 1.497 RESID 90 (M): H 8.520 8.520 8.412 0.108 RESID 91 (L): N 124.789 124.789 121.945 2.844 RESID 91 (L): HA 4.200 4.200 3.965 0.235 RESID 91 (L): C 179.696 179.696 179.181 0.515 RESID 91 (L): CA 58.081 58.081 57.932 0.149 RESID 91 (L): CB 41.861 41.861 41.787 0.074 RESID 91 (L): H 8.792 8.792 8.130 0.662 RESID 92 (E): N 118.965 118.965 119.229 -0.264 RESID 92 (E): HA 4.017 4.017 4.034 -0.017 RESID 92 (E): C 178.352 178.352 178.273 0.079 RESID 92 (E): CA 59.078 59.078 59.096 -0.018 RESID 92 (E): CB 29.691 29.691 29.494 0.197 RESID 92 (E): H 7.999 7.999 8.491 -0.492 RESID 93 (S): N 111.381 111.381 112.176 -0.795 RESID 93 (S): HA 4.406 4.406 4.450 -0.044 RESID 93 (S): C 175.948 175.948 175.346 0.602 RESID 93 (S): CA 59.192 59.192 58.522 0.670 RESID 93 (S): CB 64.227 64.227 63.959 0.268 RESID 93 (S): H 8.270 8.270 7.902 0.368 RESID 94 (G): N 109.172 109.172 110.603 -1.431 RESID 94 (G): C 174.906 174.906 175.908 -1.002 RESID 94 (G): CA 45.383 45.383 46.311 -0.928 RESID 94 (G): H 7.406 7.406 8.166 -0.760 RESID 95 (D): N 122.640 122.640 122.496 0.144 RESID 95 (D): HA 4.479 4.479 4.398 0.081 RESID 95 (D): C 178.486 178.486 178.094 0.392 RESID 95 (D): CA 57.251 57.251 57.087 0.164 RESID 95 (D): CB 41.370 41.370 40.587 0.783 RESID 95 (D): H 8.337 8.337 7.869 0.468 RESID 96 (L): N 122.329 122.329 120.343 1.986 RESID 96 (L): HA 4.081 4.081 4.099 -0.018 RESID 96 (L): C 177.070 177.070 178.158 -1.088 RESID 96 (L): CA 57.960 57.960 58.419 -0.459 RESID 96 (L): CB 40.902 40.902 41.585 -0.683 RESID 96 (L): H 7.992 7.992 7.920 0.072 RESID 97 (K): N 118.159 118.159 117.791 0.368 RESID 97 (K): HA 3.921 3.921 3.973 -0.052 RESID 97 (K): C 178.245 178.245 179.386 -1.141 RESID 97 (K): CA 60.100 60.100 59.514 0.586 RESID 97 (K): CB 31.928 31.928 31.906 0.022 RESID 97 (K): H 8.254 8.254 7.748 0.506 RESID 98 (K): N 117.677 117.677 120.896 -3.219 RESID 98 (K): HA 3.937 3.937 4.080 -0.143 RESID 98 (K): C 177.471 177.471 178.650 -1.179 RESID 98 (K): CA 59.930 59.930 58.607 1.323 RESID 98 (K): CB 32.740 32.740 32.141 0.599 RESID 98 (K): H 7.388 7.388 8.016 -0.628 RESID 99 (M): N 119.426 119.426 119.333 0.093 RESID 99 (M): HA 4.138 4.138 4.156 -0.018 RESID 99 (M): C 178.018 178.018 178.418 -0.400 RESID 99 (M): CA 59.151 59.151 59.077 0.074 RESID 99 (M): CB 32.550 32.550 32.602 -0.053 RESID 99 (M): H 7.934 7.934 7.837 0.097 RESID 100 (L): N 118.006 118.006 118.876 -0.870 RESID 100 (L): HA 3.791 3.791 3.867 -0.076 RESID 100 (L): C 178.592 178.592 178.894 -0.302 RESID 100 (L): CA 58.602 58.602 58.105 0.497 RESID 100 (L): CB 40.700 40.700 41.276 -0.576 RESID 100 (L): H 8.131 8.131 7.698 0.433 RESID 101 (R): N 118.551 118.551 116.981 1.570 RESID 101 (R): HA 4.126 4.126 4.057 0.069 RESID 101 (R): C 181.117 181.117 178.002 3.115 RESID 101 (R): CA 59.277 59.277 58.800 0.477 RESID 101 (R): CB 29.792 29.792 29.480 0.312 RESID 101 (R): H 8.045 8.045 7.468 0.577 RESID 102 (D): N 122.544 122.544 120.098 2.446 RESID 102 (D): HA 4.405 4.405 4.527 -0.122 RESID 102 (D): C 178.405 178.405 177.576 0.829 RESID 102 (D): CA 57.302 57.302 56.492 0.810 RESID 102 (D): CB 40.313 40.313 41.309 -0.996 RESID 102 (D): H 8.828 8.828 7.875 0.953 RESID 103 (K): N 116.177 116.177 117.636 -1.459 RESID 103 (K): HA 4.396 4.396 4.466 -0.070 RESID 103 (K): C 176.282 176.282 176.363 -0.081 RESID 103 (K): CA 55.324 55.324 54.787 0.537 RESID 103 (K): CB 32.715 32.715 32.872 -0.157 RESID 103 (K): H 7.847 7.847 7.913 -0.066 RESID 104 (G): N 108.597 108.597 107.458 1.139 RESID 104 (G): C 174.450 174.450 174.545 -0.095 RESID 104 (G): CA 46.323 46.323 45.603 0.720 RESID 104 (G): H 7.930 7.930 7.712 0.218 RESID 105 (I): N 123.232 123.232 121.105 2.127 RESID 105 (I): HA 4.109 4.109 4.153 -0.044 RESID 105 (I): C 175.374 175.374 176.369 -0.995 RESID 105 (I): CA 60.643 60.643 60.865 -0.222 RESID 105 (I): CB 38.688 38.688 38.676 0.012 RESID 105 (I): H 8.323 8.323 8.060 0.263 RESID 106 (T): N 123.522 123.522 123.867 -0.345 RESID 106 (T): HA 4.155 4.155 4.160 -0.005 RESID 106 (T): C 173.223 173.223 173.462 -0.239 RESID 106 (T): CA 63.189 63.189 63.567 -0.378 RESID 106 (T): CB 69.242 69.242 68.798 0.444 RESID 106 (T): H 8.521 8.521 8.747 -0.226 RESID 107 (C): N 120.688 120.688 123.487 -2.799 RESID 107 (C): HA 4.867 4.867 5.378 -0.511 RESID 107 (C): C 173.798 173.798 174.097 -0.299 RESID 107 (C): CA 56.552 56.552 56.467 0.085 RESID 107 (C): CB 30.462 30.462 31.173 -0.711 RESID 107 (C): H 8.247 8.247 8.150 0.097 RESID 108 (R): N 122.349 122.349 120.713 1.636 RESID 108 (R): HA 4.291 4.291 4.241 0.050 RESID 108 (R): C 175.547 175.547 176.373 -0.826 RESID 108 (R): CA 56.300 56.300 56.643 -0.343 RESID 108 (R): CB 31.276 31.276 30.599 0.677 RESID 108 (R): H 8.512 8.512 8.557 -0.045 RESID 109 (D): N 121.453 121.453 120.286 1.167 RESID 109 (D): HA 4.625 4.625 4.536 0.089 RESID 109 (D): C 174.973 174.973 177.059 -2.086 RESID 109 (D): CA 54.239 54.239 54.967 -0.728 RESID 109 (D): CB 40.956 40.956 41.032 -0.076 RESID 109 (D): H 8.399 8.399 8.338 0.061 N HA C CA CB H RESID 3 (M): -1.875 -0.016 -0.897 0.763 1.053 -0.071 RESID 4 (V): -3.863 -0.019 0.245 0.157 0.739 -0.201 RESID 5 (K): 0.175 -0.475 -0.085 1.300 0.150 -0.077 RESID 6 (K): -1.112 -0.021 -1.428 -0.317 0.514 -0.024 RESID 7 (D): -3.105 -0.049 0.668 -0.099 0.532 -0.668 RESID 8 (I): 1.175 -0.195 -0.080 -0.549 -0.211 0.038 RESID 9 (D): -0.242 -0.218 -0.005 0.534 0.813 -0.193 RESID 10 (D): -0.933 -0.150 0.992 0.092 -1.083 0.412 RESID 11 (T): 1.970 -0.035 -0.863 0.225 -0.456 0.135 RESID 12 (I): 0.729 -0.046 -0.028 -0.351 0.501 -0.377 RESID 13 (K): -2.835 -0.162 -0.140 0.552 0.287 0.207 RESID 14 (S): -0.488 0.045 0.110 0.704 0.142 0.061 RESID 15 (E): -0.487 0.210 0.631 -1.240 -0.046 0.025 RESID 16 (D): 2.796 -0.476 0.539 2.661 -1.546 -0.117 RESID 17 (V): 0.501 -0.047 0.510 0.725 -0.662 0.785 RESID 18 (V): -0.199 0.042 -0.384 -0.343 0.034 -0.295 RESID 19 (T): 2.000 0.437 -1.554 -1.582 1.139 0.471 RESID 20 (F): 1.076 -0.093 0.084 -0.285 0.554 -0.324 RESID 21 (I): -2.228 -0.096 -0.294 0.405 1.094 -0.324 RESID 22 (K): -5.565 0.020 0.334 1.137 1.577 -0.033 RESID 23 (G): 9.140 ----- -1.869 -0.096 ----- 1.626 RESID 24 (L): -3.604 0.291 0.654 -1.453 1.678 -0.982 RESID 25 (P): ----- -0.504 -0.360 1.392 -0.553 ----- RESID 26 (E): -6.245 0.019 -0.110 -1.054 -0.628 0.472 RESID 27 (A): -0.486 -0.024 -2.615 0.791 -0.157 0.142 RESID 28 (P): ----- 0.088 2.147 0.356 -0.753 ----- RESID 29 (M): -0.637 0.126 -0.494 -1.626 -0.131 -0.007 RESID 30 (C): -1.822 0.176 1.839 0.841 1.827 -0.087 RESID 31 (A): ----- -0.020 1.867 0.017 0.007 ----- RESID 32 (Y): 4.992 0.095 0.510 -1.176 -0.535 0.172 RESID 33 (S): 10.133 -0.199 -1.281 2.179 0.150 2.462 RESID 34 (K): -1.970 -0.083 -1.643 0.039 -0.313 0.054 RESID 35 (R): -1.501 0.032 -0.748 0.758 -0.184 -0.655 RESID 36 (M): -2.061 -0.048 -0.564 -1.315 -0.993 -0.027 RESID 37 (I): -0.325 0.002 -0.293 -1.376 -1.160 0.304 RESID 38 (D): -1.660 -0.041 1.335 -0.374 -0.821 0.512 RESID 39 (V): 1.591 -0.034 -0.968 0.625 -0.318 0.522 RESID 40 (L): -0.917 -0.188 0.836 0.323 -0.697 0.279 RESID 41 (E): -2.881 0.118 1.855 -0.436 -0.559 0.305 RESID 42 (A): 3.440 -0.000 1.367 0.447 -0.998 -0.107 RESID 43 (L): 0.560 -0.165 0.488 1.184 1.269 -0.045 RESID 44 (G): 1.316 ----- 0.457 1.092 ----- 0.562 RESID 45 (L): -0.784 -0.496 0.064 0.982 -0.428 -0.481 RESID 46 (E): -0.973 0.143 0.848 -0.213 0.134 -0.503 RESID 47 (Y): -1.104 -0.093 -1.290 0.597 0.570 0.069 RESID 48 (T): 0.617 -0.227 -1.142 0.585 -0.366 0.250 RESID 49 (S): 0.421 0.559 0.376 -1.344 2.010 0.074 RESID 50 (F): 0.726 0.080 -0.484 0.474 1.347 -0.316 RESID 51 (D): -3.220 -0.017 0.898 0.140 1.232 -0.312 RESID 52 (V): 0.253 -0.012 0.480 -0.764 -0.088 0.981 RESID 53 (L): 0.591 -0.131 1.705 0.108 -0.530 0.952 RESID 54 (A): 0.152 -0.249 0.811 1.356 -0.446 -0.101 RESID 55 (H): -3.434 0.222 0.865 -1.306 1.568 -1.022 RESID 56 (P): ----- 0.026 ----- -0.078 -0.404 ----- RESID 57 (V): ----- 0.319 -0.276 -0.955 -0.588 1.840 RESID 58 (V): 2.085 -0.212 -0.064 -1.185 -0.245 -0.383 RESID 59 (R): -0.866 -0.209 0.004 0.809 0.239 0.019 RESID 60 (S): -2.799 -0.037 -0.302 0.229 -0.316 -0.238 RESID 61 (Y): 0.649 -0.214 0.694 0.131 0.693 0.061 RESID 62 (V): 0.716 -0.184 -0.738 0.412 0.694 0.356 RESID 63 (K): -3.136 -0.025 -1.286 -0.903 0.484 0.119 RESID 64 (E): -0.130 -0.151 -0.672 -0.698 -0.453 -0.231 RESID 65 (V): -0.955 -0.079 -0.232 -0.200 -0.131 -0.377 RESID 66 (S): 0.776 -0.117 -0.710 -0.315 -0.518 -0.198 RESID 67 (E): 5.291 -0.101 0.635 0.669 1.841 -0.174 RESID 68 (W): -2.096 0.139 ----- -0.919 0.247 0.373 RESID 69 (P): ----- 0.112 0.053 -0.394 -0.298 ----- RESID 70 (T): -1.546 0.013 -1.801 -1.656 0.436 -0.392 RESID 71 (I): -0.961 -0.016 -0.061 -1.068 2.170 0.082 RESID 72 (P): ----- 0.548 -0.224 -0.137 4.644 ----- RESID 73 (Q): -3.917 -0.168 0.342 1.086 1.140 0.094 RESID 74 (L): 3.525 -0.036 -1.830 0.983 0.713 -0.583 RESID 75 (F): 3.755 -0.166 0.120 0.428 -0.855 0.470 RESID 76 (I): -3.866 0.148 -0.171 0.326 0.674 -0.658 RESID 77 (K): 3.112 0.288 -0.296 -0.902 1.309 1.150 RESID 78 (A): -3.930 -0.382 -0.505 0.014 0.142 1.252 RESID 79 (E): 2.206 -0.021 0.526 0.361 -1.101 0.480 RESID 80 (F): 0.546 -0.163 0.790 -0.088 -0.576 0.170 RESID 81 (V): 4.955 -0.143 0.314 1.052 -1.065 0.698 RESID 82 (G): -4.730 ----- 0.213 0.560 ----- -0.706 RESID 83 (G): -2.399 ----- -1.162 0.033 ----- -0.968 RESID 84 (L): -3.565 -0.383 -0.431 0.333 0.992 0.524 RESID 85 (D): 0.250 -0.158 0.002 0.423 -0.930 -0.024 RESID 86 (I): 1.917 -0.107 -0.549 -0.823 0.417 -0.001 RESID 87 (V): 3.999 -0.444 -0.014 1.297 0.777 -0.230 RESID 88 (T): 0.112 -0.179 0.242 0.821 -0.292 0.851 RESID 89 (K): 1.337 0.100 0.648 0.225 0.026 -0.659 RESID 90 (M): -0.668 0.212 0.871 -0.728 1.497 0.108 RESID 91 (L): 2.844 0.235 0.515 0.149 0.074 0.662 RESID 92 (E): -0.264 -0.017 0.079 -0.018 0.197 -0.492 RESID 93 (S): -0.795 -0.044 0.602 0.670 0.268 0.368 RESID 94 (G): -1.431 ----- -1.002 -0.928 ----- -0.760 RESID 95 (D): 0.144 0.081 0.392 0.164 0.783 0.468 RESID 96 (L): 1.986 -0.018 -1.088 -0.459 -0.683 0.072 RESID 97 (K): 0.368 -0.052 -1.141 0.586 0.022 0.506 RESID 98 (K): -3.219 -0.143 -1.179 1.323 0.599 -0.628 RESID 99 (M): 0.093 -0.018 -0.400 0.074 -0.053 0.097 RESID 100 (L): -0.870 -0.076 -0.302 0.497 -0.576 0.433 RESID 101 (R): 1.570 0.069 3.115 0.477 0.312 0.577 RESID 102 (D): 2.446 -0.122 0.829 0.810 -0.996 0.953 RESID 103 (K): -1.459 -0.070 -0.081 0.537 -0.157 -0.066 RESID 104 (G): 1.139 ----- -0.095 0.720 ----- 0.218 RESID 105 (I): 2.127 -0.044 -0.995 -0.222 0.012 0.263 RESID 106 (T): -0.345 -0.005 -0.239 -0.378 0.444 -0.226 RESID 107 (C): -2.799 -0.511 -0.299 0.085 -0.711 0.097 RESID 108 (R): 1.636 0.050 -0.826 -0.343 0.677 -0.045 RESID 109 (D): 1.167 0.089 -2.086 -0.728 -0.076 0.061 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 100 Average Difference: 0.082 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 114 Average Difference: 0.022 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 106 Average Difference: 0.053 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.828 ppm Count: 108 Average Difference: -0.085 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 0.929 ppm Count: 102 Average Difference: -0.165 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 101 Average Difference: -0.098 +/- 0.566 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.548 -0.136 RESID 2 (A): C 177.283 177.283 176.739 0.544 RESID 2 (A): CA 52.284 52.284 51.852 0.432 RESID 2 (A): CB 19.504 19.504 20.198 -0.694 RESID 3 (M): N 121.052 121.052 123.147 -2.095 RESID 3 (M): HA 4.458 4.458 4.628 -0.170 RESID 3 (M): C 175.185 175.185 175.747 -0.562 RESID 3 (M): CA 56.001 56.001 55.173 0.828 RESID 3 (M): CB 34.282 34.282 34.192 0.090 RESID 3 (M): H 8.313 8.313 8.135 0.178 RESID 4 (V): N 116.976 116.976 118.483 -1.507 RESID 4 (V): HA 4.642 4.642 4.635 0.007 RESID 4 (V): C 176.976 176.976 175.956 1.020 RESID 4 (V): CA 59.752 59.752 59.090 0.662 RESID 4 (V): CB 34.878 34.878 34.245 0.633 RESID 4 (V): H 8.432 8.432 8.584 -0.152 RESID 5 (K): N 123.795 123.795 123.603 0.192 RESID 5 (K): HA 3.586 3.586 4.028 -0.442 RESID 5 (K): C 178.205 178.205 178.312 -0.107 RESID 5 (K): CA 61.062 61.062 60.198 0.864 RESID 5 (K): CB 32.223 32.223 32.389 -0.167 RESID 5 (K): H 8.725 8.725 8.800 -0.075 RESID 6 (K): N 117.559 117.559 118.226 -0.667 RESID 6 (K): HA 4.074 4.074 4.066 0.008 RESID 6 (K): C 176.976 176.976 178.142 -1.166 RESID 6 (K): CA 59.019 59.019 59.301 -0.282 RESID 6 (K): CB 32.658 32.658 32.060 0.598 RESID 6 (K): H 8.395 8.395 8.357 0.038 RESID 7 (D): N 116.710 116.710 119.224 -2.514 RESID 7 (D): HA 4.364 4.364 4.455 -0.091 RESID 7 (D): C 179.180 179.180 178.743 0.437 RESID 7 (D): CA 57.410 57.410 57.473 -0.063 RESID 7 (D): CB 40.875 40.875 40.433 0.442 RESID 7 (D): H 7.415 7.415 7.945 -0.530 RESID 8 (I): N 120.990 120.990 120.571 0.419 RESID 8 (I): HA 3.277 3.277 3.522 -0.245 RESID 8 (I): C 177.537 177.537 177.587 -0.050 RESID 8 (I): CA 64.560 64.560 64.815 -0.255 RESID 8 (I): CB 37.069 37.069 37.334 -0.265 RESID 8 (I): H 7.302 7.302 7.265 0.037 RESID 9 (D): N 120.214 120.214 120.843 -0.629 RESID 9 (D): HA 4.207 4.207 4.429 -0.222 RESID 9 (D): C 178.564 178.564 178.450 0.114 RESID 9 (D): CA 58.008 58.008 57.505 0.503 RESID 9 (D): CB 41.882 41.882 41.058 0.824 RESID 9 (D): H 7.884 7.884 8.133 -0.249 RESID 10 (D): N 117.314 117.314 118.803 -1.489 RESID 10 (D): HA 4.324 4.324 4.566 -0.242 RESID 10 (D): C 179.340 179.340 178.645 0.695 RESID 10 (D): CA 57.186 57.186 56.907 0.279 RESID 10 (D): CB 39.913 39.913 40.661 -0.748 RESID 10 (D): H 8.856 8.856 8.522 0.334 RESID 11 (T): N 119.032 119.032 117.907 1.125 RESID 11 (T): HA 4.061 4.061 3.968 0.093 RESID 11 (T): C 175.574 175.574 176.270 -0.696 RESID 11 (T): CA 67.210 67.210 67.307 -0.097 RESID 11 (T): CB 68.319 68.319 68.908 -0.589 RESID 11 (T): H 7.670 7.670 7.811 -0.141 RESID 12 (I): N 122.228 122.228 120.811 1.417 RESID 12 (I): HA 3.639 3.639 3.730 -0.091 RESID 12 (I): C 177.455 177.455 177.546 -0.091 RESID 12 (I): CA 64.909 64.909 65.030 -0.121 RESID 12 (I): CB 37.578 37.578 37.690 -0.112 RESID 12 (I): H 8.303 8.303 8.241 0.062 RESID 13 (K): N 114.462 114.462 117.611 -3.149 RESID 13 (K): HA 4.134 4.134 4.182 -0.048 RESID 13 (K): C 177.547 177.547 177.839 -0.292 RESID 13 (K): CA 58.400 58.400 58.736 -0.335 RESID 13 (K): CB 33.006 33.006 32.688 0.318 RESID 13 (K): H 7.709 7.709 7.430 0.279 RESID 14 (S): N 112.642 112.642 115.441 -2.799 RESID 14 (S): HA 4.551 4.551 4.441 0.110 RESID 14 (S): C 174.532 174.532 175.160 -0.628 RESID 14 (S): CA 59.744 59.744 60.406 -0.662 RESID 14 (S): CB 65.009 65.009 64.364 0.645 RESID 14 (S): H 7.749 7.749 7.777 -0.028 RESID 15 (E): N 121.266 121.266 121.003 0.263 RESID 15 (E): HA 4.564 4.564 4.419 0.145 RESID 15 (E): C 176.789 176.789 176.477 0.312 RESID 15 (E): CA 54.445 54.445 55.465 -1.020 RESID 15 (E): CB 30.326 30.326 30.662 -0.336 RESID 15 (E): H 8.101 8.101 8.064 0.037 RESID 16 (D): N 122.253 122.253 120.423 1.830 RESID 16 (D): HA 4.340 4.340 4.769 -0.429 RESID 16 (D): C 176.469 176.469 175.547 0.922 RESID 16 (D): CA 58.759 58.759 56.614 2.144 RESID 16 (D): CB 40.818 40.818 42.445 -1.627 RESID 16 (D): H 8.685 8.685 8.872 -0.187 RESID 17 (V): N 118.536 118.536 118.211 0.325 RESID 17 (V): HA 4.915 4.915 4.864 0.051 RESID 17 (V): C 174.452 174.452 173.822 0.630 RESID 17 (V): CA 61.903 61.903 61.392 0.512 RESID 17 (V): CB 34.377 34.377 34.766 -0.389 RESID 17 (V): H 8.547 8.547 7.789 0.758 RESID 18 (V): N 125.917 125.917 128.099 -2.182 RESID 18 (V): HA 5.255 5.255 5.190 0.065 RESID 18 (V): C 174.158 174.158 174.526 -0.368 RESID 18 (V): CA 60.102 60.102 60.927 -0.825 RESID 18 (V): CB 36.055 36.055 35.666 0.389 RESID 18 (V): H 8.755 8.755 9.027 -0.272 RESID 19 (T): N 120.107 120.107 120.097 0.010 RESID 19 (T): HA 5.795 5.795 5.296 0.499 RESID 19 (T): C 171.126 171.126 172.900 -1.774 RESID 19 (T): CA 58.118 58.118 60.037 -1.919 RESID 19 (T): CB 72.547 72.547 71.613 0.934 RESID 19 (T): H 8.938 8.938 8.780 0.158 RESID 20 (F): N 125.287 125.287 126.634 -1.347 RESID 20 (F): HA 5.504 5.504 5.014 0.490 RESID 20 (F): C 175.200 175.200 174.996 0.204 RESID 20 (F): CA 56.498 56.498 57.397 -0.898 RESID 20 (F): CB 41.661 41.661 40.366 1.295 RESID 20 (F): H 8.230 8.230 9.017 -0.787 RESID 21 (I): N 114.660 114.660 116.768 -2.108 RESID 21 (I): HA 4.812 4.812 4.899 -0.087 RESID 21 (I): C 173.918 173.918 174.007 -0.089 RESID 21 (I): CA 59.363 59.363 58.899 0.464 RESID 21 (I): CB 43.820 43.820 42.458 1.363 RESID 21 (I): H 9.042 9.042 9.244 -0.202 RESID 22 (K): N 117.197 117.197 123.101 -5.904 RESID 22 (K): HA 4.603 4.603 4.992 -0.389 RESID 22 (K): C 175.935 175.935 175.710 0.225 RESID 22 (K): CA 56.698 56.698 54.727 1.971 RESID 22 (K): CB 33.193 33.193 32.600 0.593 RESID 22 (K): H 8.581 8.581 8.399 0.182 RESID 23 (G): N 117.108 117.108 109.766 7.342 RESID 23 (G): C 170.793 170.793 172.432 -1.639 RESID 23 (G): CA 44.637 44.637 44.931 -0.294 RESID 23 (G): H 9.178 9.178 8.166 1.012 RESID 24 (L): N 117.859 117.859 121.843 -3.984 RESID 24 (L): HA 4.860 4.860 4.560 0.300 RESID 24 (L): C 176.709 176.709 176.198 0.511 RESID 24 (L): CA 51.950 51.950 52.709 -0.759 RESID 24 (L): CB 43.008 43.008 42.036 0.972 RESID 24 (L): H 7.162 7.162 7.990 -0.828 RESID 25 (P): HA 3.953 3.953 4.492 -0.539 RESID 25 (P): C 177.190 177.190 177.446 -0.256 RESID 25 (P): CA 66.322 66.322 64.840 1.482 RESID 25 (P): CB 31.724 31.724 32.299 -0.575 RESID 26 (E): N 111.260 111.260 116.840 -5.580 RESID 26 (E): HA 4.205 4.205 4.230 -0.025 RESID 26 (E): C 176.429 176.429 176.280 0.149 RESID 26 (E): CA 56.743 56.743 57.317 -0.574 RESID 26 (E): CB 28.698 28.698 29.283 -0.585 RESID 26 (E): H 8.807 8.807 8.293 0.514 RESID 27 (A): N 122.547 122.547 122.788 -0.241 RESID 27 (A): HA 4.587 4.587 4.585 0.002 RESID 27 (A): C 172.342 172.342 174.833 -2.491 RESID 27 (A): CA 50.884 50.884 50.271 0.613 RESID 27 (A): CB 18.695 18.695 18.901 -0.206 RESID 27 (A): H 7.856 7.856 7.690 0.166 RESID 28 (P): HA 4.642 4.642 4.584 0.058 RESID 28 (P): C 178.512 178.512 176.412 2.100 RESID 28 (P): CA 63.106 63.106 62.623 0.483 RESID 28 (P): CB 32.065 32.065 32.700 -0.635 RESID 29 (M): N 119.426 119.426 120.304 -0.878 RESID 29 (M): HA 4.758 4.758 4.494 0.264 RESID 29 (M): C 175.374 175.374 175.932 -0.558 RESID 29 (M): CA 54.594 54.594 56.848 -2.254 RESID 29 (M): CB 33.036 33.036 32.592 0.444 RESID 29 (M): H 8.828 8.828 8.800 0.028 RESID 30 (C): N 116.089 116.089 117.459 -1.370 RESID 30 (C): HA 4.852 4.852 4.533 0.319 RESID 30 (C): C 176.028 176.028 174.736 1.292 RESID 30 (C): CA 58.725 58.725 57.807 0.918 RESID 30 (C): CB 33.259 33.259 31.006 2.253 RESID 30 (C): H 7.455 7.455 7.449 0.006 RESID 31 (A): HA 4.080 4.080 3.984 0.096 RESID 31 (A): C 180.222 180.222 178.335 1.887 RESID 31 (A): CA 54.694 54.694 54.907 -0.213 RESID 31 (A): CB 18.681 18.681 18.451 0.230 RESID 32 (Y): N 121.972 121.972 116.481 5.491 RESID 32 (Y): HA 4.333 4.333 4.268 0.065 RESID 32 (Y): C 178.673 178.673 178.291 0.382 RESID 32 (Y): CA 59.929 59.929 60.975 -1.046 RESID 32 (Y): CB 37.037 37.037 37.498 -0.461 RESID 32 (Y): H 8.846 8.846 7.941 0.905 RESID 33 (S): N 125.375 125.375 115.958 9.417 RESID 33 (S): HA 4.013 4.013 4.197 -0.184 RESID 33 (S): C 174.906 174.906 176.243 -1.337 RESID 33 (S): CA 64.417 64.417 62.681 1.736 RESID 33 (S): CB 62.687 62.687 62.561 0.126 RESID 33 (S): H 10.272 10.272 7.962 2.310 RESID 34 (K): N 121.216 121.216 123.038 -1.822 RESID 34 (K): HA 3.853 3.853 3.893 -0.040 RESID 34 (K): C 177.083 177.083 178.696 -1.613 RESID 34 (K): CA 59.663 59.663 59.636 0.026 RESID 34 (K): CB 32.150 32.150 32.476 -0.326 RESID 34 (K): H 8.024 8.024 8.253 -0.229 RESID 35 (R): N 117.269 117.269 118.616 -1.347 RESID 35 (R): HA 4.149 4.149 4.103 0.046 RESID 35 (R): C 178.058 178.058 178.964 -0.906 RESID 35 (R): CA 58.976 58.976 58.309 0.667 RESID 35 (R): CB 29.712 29.712 29.830 -0.118 RESID 35 (R): H 7.559 7.559 8.246 -0.687 RESID 36 (M): N 117.954 117.954 120.122 -2.168 RESID 36 (M): HA 4.068 4.068 4.154 -0.086 RESID 36 (M): C 176.963 176.963 177.779 -0.816 RESID 36 (M): CA 58.195 58.195 57.825 0.370 RESID 36 (M): CB 31.742 31.742 32.321 -0.579 RESID 36 (M): H 8.027 8.027 8.116 -0.089 RESID 37 (I): N 118.650 118.650 118.915 -0.265 RESID 37 (I): HA 3.520 3.520 3.462 0.058 RESID 37 (I): C 177.631 177.631 178.088 -0.457 RESID 37 (I): CA 61.873 61.873 63.920 -2.047 RESID 37 (I): CB 35.172 35.172 36.381 -1.209 RESID 37 (I): H 7.825 7.825 7.709 0.116 RESID 38 (D): N 119.229 119.229 119.753 -0.524 RESID 38 (D): HA 4.330 4.330 4.332 -0.002 RESID 38 (D): C 180.208 180.208 178.464 1.744 RESID 38 (D): CA 57.530 57.530 57.704 -0.174 RESID 38 (D): CB 39.970 39.970 40.848 -0.878 RESID 38 (D): H 8.629 8.629 8.270 0.359 RESID 39 (V): N 121.475 121.475 119.308 2.167 RESID 39 (V): HA 3.575 3.575 3.725 -0.150 RESID 39 (V): C 177.056 177.056 178.029 -0.973 RESID 39 (V): CA 66.810 66.810 65.868 0.942 RESID 39 (V): CB 31.495 31.495 31.569 -0.074 RESID 39 (V): H 7.879 7.879 7.429 0.450 RESID 40 (L): N 118.145 118.145 118.901 -0.756 RESID 40 (L): HA 3.774 3.774 3.960 -0.186 RESID 40 (L): C 179.794 179.794 178.728 1.066 RESID 40 (L): CA 58.164 58.164 57.684 0.480 RESID 40 (L): CB 40.597 40.597 41.252 -0.655 RESID 40 (L): H 7.574 7.574 7.248 0.326 RESID 41 (E): N 116.305 116.305 118.721 -2.416 RESID 41 (E): HA 4.297 4.297 4.213 0.084 RESID 41 (E): C 181.117 181.117 178.568 2.549 RESID 41 (E): CA 58.552 58.552 58.660 -0.108 RESID 41 (E): CB 29.121 29.121 29.990 -0.869 RESID 41 (E): H 8.871 8.871 8.563 0.308 RESID 42 (A): N 124.797 124.797 120.674 4.123 RESID 42 (A): HA 4.165 4.165 4.220 -0.055 RESID 42 (A): C 180.275 180.275 178.342 1.933 RESID 42 (A): CA 54.980 54.980 54.114 0.866 RESID 42 (A): CB 17.659 17.659 18.924 -1.265 RESID 42 (A): H 8.285 8.285 8.234 0.051 RESID 43 (L): N 115.767 115.767 115.742 0.025 RESID 43 (L): HA 4.249 4.249 4.566 -0.317 RESID 43 (L): C 177.177 177.177 176.946 0.231 RESID 43 (L): CA 55.406 55.406 54.028 1.378 RESID 43 (L): CB 43.483 43.483 42.700 0.783 RESID 43 (L): H 7.528 7.528 7.614 -0.086 RESID 44 (G): N 108.593 108.593 107.734 0.859 RESID 44 (G): C 175.011 175.011 174.819 0.192 RESID 44 (G): CA 46.341 46.341 45.572 0.769 RESID 44 (G): H 7.927 7.927 7.410 0.517 RESID 45 (L): N 117.269 117.269 117.879 -0.610 RESID 45 (L): HA 4.452 4.452 4.662 -0.210 RESID 45 (L): C 176.976 176.976 177.057 -0.081 RESID 45 (L): CA 54.400 54.400 53.990 0.410 RESID 45 (L): CB 42.716 42.716 42.765 -0.049 RESID 45 (L): H 7.482 7.482 7.521 -0.039 RESID 46 (E): N 121.177 121.177 122.483 -1.306 RESID 46 (E): HA 4.463 4.463 4.297 0.166 RESID 46 (E): C 176.135 176.135 174.973 1.162 RESID 46 (E): CA 55.524 55.524 55.625 -0.101 RESID 46 (E): CB 30.233 30.233 30.349 -0.116 RESID 46 (E): H 8.250 8.250 8.701 -0.451 RESID 47 (Y): N 119.617 119.617 119.764 -0.147 RESID 47 (Y): HA 5.298 5.298 5.136 0.162 RESID 47 (Y): C 173.798 173.798 174.630 -0.832 RESID 47 (Y): CA 55.824 55.824 55.363 0.461 RESID 47 (Y): CB 41.071 41.071 40.201 0.870 RESID 47 (Y): H 7.874 7.874 7.857 0.017 RESID 48 (T): N 117.577 117.577 118.328 -0.751 RESID 48 (T): HA 4.266 4.266 4.464 -0.198 RESID 48 (T): C 171.941 171.941 173.217 -1.276 RESID 48 (T): CA 62.299 62.299 61.902 0.397 RESID 48 (T): CB 70.899 70.899 70.642 0.257 RESID 48 (T): H 8.549 8.549 8.573 -0.024 RESID 49 (S): N 121.488 121.488 120.384 1.104 RESID 49 (S): HA 5.516 5.516 5.083 0.433 RESID 49 (S): C 173.691 173.691 172.927 0.764 RESID 49 (S): CA 55.758 55.758 56.477 -0.719 RESID 49 (S): CB 66.386 66.386 64.565 1.821 RESID 49 (S): H 8.536 8.536 8.343 0.193 RESID 50 (F): N 124.791 124.791 124.284 0.507 RESID 50 (F): HA 4.715 4.715 4.642 0.073 RESID 50 (F): C 173.608 173.608 173.630 -0.022 RESID 50 (F): CA 57.339 57.339 56.969 0.370 RESID 50 (F): CB 43.529 43.529 42.373 1.155 RESID 50 (F): H 8.627 8.627 8.573 0.054 RESID 51 (D): N 120.606 120.606 121.110 -0.504 RESID 51 (D): HA 5.370 5.370 5.483 -0.113 RESID 51 (D): C 178.779 178.779 178.051 0.728 RESID 51 (D): CA 52.234 52.234 51.915 0.319 RESID 51 (D): CB 42.175 42.175 42.281 -0.106 RESID 51 (D): H 8.415 8.415 8.563 -0.148 RESID 52 (V): N 119.623 119.623 122.228 -2.605 RESID 52 (V): HA 4.106 4.106 3.971 0.135 RESID 52 (V): C 176.682 176.682 176.495 0.187 RESID 52 (V): CA 63.327 63.327 64.823 -1.496 RESID 52 (V): CB 31.774 31.774 31.871 -0.097 RESID 52 (V): H 9.307 9.307 8.668 0.639 RESID 53 (L): N 118.392 118.392 118.211 0.181 RESID 53 (L): HA 4.258 4.258 4.419 -0.161 RESID 53 (L): C 179.153 179.153 178.253 0.900 RESID 53 (L): CA 55.763 55.763 55.712 0.051 RESID 53 (L): CB 41.035 41.035 41.445 -0.410 RESID 53 (L): H 9.008 9.008 8.446 0.562 RESID 54 (A): N 119.577 119.577 121.084 -1.507 RESID 54 (A): HA 4.240 4.240 4.307 -0.067 RESID 54 (A): C 177.657 177.657 177.108 0.549 RESID 54 (A): CA 53.388 53.388 52.965 0.423 RESID 54 (A): CB 20.119 20.119 20.620 -0.501 RESID 54 (A): H 7.304 7.304 7.415 -0.111 RESID 55 (H): N 114.383 114.383 117.316 -2.933 RESID 55 (H): HA 5.124 5.124 4.937 0.187 RESID 55 (H): C 174.238 174.238 173.346 0.892 RESID 55 (H): CA 54.094 54.094 54.973 -0.879 RESID 55 (H): CB 33.789 33.789 32.595 1.194 RESID 55 (H): H 6.894 6.894 7.606 -0.712 RESID 56 (P): HA 4.326 4.326 4.355 -0.029 RESID 56 (P): CA 65.262 65.262 65.307 -0.045 RESID 56 (P): CB 32.041 32.041 32.436 -0.395 RESID 57 (V): HA 3.987 3.987 3.702 0.285 RESID 57 (V): C 177.804 177.804 178.299 -0.495 RESID 57 (V): CA 65.327 65.327 66.760 -1.433 RESID 57 (V): CB 31.221 31.221 31.554 -0.333 RESID 57 (V): H 9.778 9.778 7.907 1.871 RESID 58 (V): N 120.641 120.641 119.332 1.309 RESID 58 (V): HA 3.532 3.532 3.751 -0.219 RESID 58 (V): C 177.270 177.270 177.565 -0.295 RESID 58 (V): CA 65.910 65.910 67.349 -1.439 RESID 58 (V): CB 31.422 31.422 31.466 -0.044 RESID 58 (V): H 7.540 7.540 7.886 -0.346 RESID 59 (R): N 118.263 118.263 119.247 -0.984 RESID 59 (R): HA 3.914 3.914 4.156 -0.242 RESID 59 (R): C 178.579 178.579 178.447 0.132 RESID 59 (R): CA 59.979 59.979 59.348 0.631 RESID 59 (R): CB 29.952 29.952 29.372 0.581 RESID 59 (R): H 7.536 7.536 7.677 -0.141 RESID 60 (S): N 113.091 113.091 116.450 -3.359 RESID 60 (S): HA 4.161 4.161 4.161 -0.000 RESID 60 (S): C 175.761 175.761 176.391 -0.630 RESID 60 (S): CA 61.435 61.435 62.049 -0.614 RESID 60 (S): CB 62.721 62.721 62.924 -0.203 RESID 60 (S): H 8.204 8.204 8.803 -0.599 RESID 61 (Y): N 123.436 123.436 122.482 0.954 RESID 61 (Y): HA 3.882 3.882 4.110 -0.228 RESID 61 (Y): C 177.731 177.731 177.368 0.363 RESID 61 (Y): CA 62.028 62.028 62.027 0.001 RESID 61 (Y): CB 39.155 39.155 38.337 0.817 RESID 61 (Y): H 8.024 8.024 8.029 -0.005 RESID 62 (V): N 115.253 115.253 119.422 -4.169 RESID 62 (V): HA 3.529 3.529 3.410 0.119 RESID 62 (V): C 176.990 176.990 177.920 -0.930 RESID 62 (V): CA 65.224 65.224 66.916 -1.692 RESID 62 (V): CB 31.436 31.436 31.264 0.172 RESID 62 (V): H 7.754 7.754 7.802 -0.048 RESID 63 (K): N 117.543 117.543 119.161 -1.618 RESID 63 (K): HA 4.029 4.029 4.039 -0.010 RESID 63 (K): C 177.549 177.549 179.287 -1.738 RESID 63 (K): CA 58.327 58.327 58.841 -0.514 RESID 63 (K): CB 32.761 32.761 32.329 0.432 RESID 63 (K): H 7.367 7.367 8.224 -0.857 RESID 64 (E): N 116.093 116.093 115.685 0.408 RESID 64 (E): HA 4.114 4.114 4.283 -0.169 RESID 64 (E): C 177.547 177.547 177.795 -0.248 RESID 64 (E): CA 57.505 57.505 57.893 -0.388 RESID 64 (E): CB 30.377 30.377 30.527 -0.150 RESID 64 (E): H 7.701 7.701 8.142 -0.441 RESID 65 (V): N 116.739 116.739 117.835 -1.096 RESID 65 (V): HA 3.835 3.835 3.953 -0.118 RESID 65 (V): C 176.335 176.335 176.999 -0.664 RESID 65 (V): CA 63.496 63.496 63.381 0.115 RESID 65 (V): CB 32.243 32.243 32.700 -0.457 RESID 65 (V): H 7.608 7.608 7.880 -0.272 RESID 66 (S): N 114.353 114.353 116.535 -2.182 RESID 66 (S): HA 4.230 4.230 4.386 -0.156 RESID 66 (S): C 174.345 174.345 175.191 -0.846 RESID 66 (S): CA 58.038 58.038 59.912 -1.874 RESID 66 (S): CB 63.898 63.898 63.843 0.055 RESID 66 (S): H 7.526 7.526 7.770 -0.244 RESID 67 (E): N 121.681 121.681 115.541 6.140 RESID 67 (E): HA 3.865 3.865 3.860 0.005 RESID 67 (E): C 175.748 175.748 174.976 0.772 RESID 67 (E): CA 57.845 57.845 57.495 0.350 RESID 67 (E): CB 29.380 29.380 27.404 1.976 RESID 67 (E): H 7.966 7.966 8.162 -0.196 RESID 68 (W): N 119.264 119.264 120.929 -1.665 RESID 68 (W): HA 4.935 4.935 4.809 0.126 RESID 68 (W): CA 53.856 53.856 54.413 -0.558 RESID 68 (W): CB 30.717 30.717 30.459 0.258 RESID 68 (W): H 7.633 7.633 7.685 -0.052 RESID 69 (P): HA 4.442 4.442 4.389 0.053 RESID 69 (P): C 176.375 176.375 175.828 0.547 RESID 69 (P): CA 63.567 63.567 63.216 0.351 RESID 69 (P): CB 31.513 31.513 32.036 -0.523 RESID 70 (T): N 114.312 114.312 111.043 3.269 RESID 70 (T): HA 4.344 4.344 4.326 0.018 RESID 70 (T): C 172.275 172.275 173.459 -1.184 RESID 70 (T): CA 61.465 61.465 61.027 0.438 RESID 70 (T): CB 70.433 70.433 70.130 0.302 RESID 70 (T): H 7.162 7.162 7.594 -0.432 RESID 71 (I): N 123.770 123.770 121.176 2.594 RESID 71 (I): HA 4.502 4.502 4.611 -0.109 RESID 71 (I): C 175.106 175.106 174.547 0.559 RESID 71 (I): CA 55.755 55.755 57.736 -1.981 RESID 71 (I): CB 40.077 40.077 39.912 0.165 RESID 71 (I): H 8.398 8.398 8.391 0.007 RESID 72 (P): HA 5.558 5.558 5.000 0.558 RESID 72 (P): C 175.507 175.507 175.649 -0.142 RESID 72 (P): CA 62.438 62.438 62.594 -0.156 RESID 72 (P): CB 37.656 37.656 33.532 4.124 RESID 73 (Q): N 112.013 112.013 115.394 -3.381 RESID 73 (Q): HA 5.092 5.092 5.370 -0.278 RESID 73 (Q): C 174.559 174.559 174.664 -0.105 RESID 73 (Q): CA 55.529 55.529 55.075 0.454 RESID 73 (Q): CB 34.440 34.440 33.966 0.474 RESID 73 (Q): H 8.521 8.521 8.663 -0.142 RESID 74 (L): N 124.684 124.684 121.970 2.714 RESID 74 (L): HA 5.332 5.332 5.234 0.098 RESID 74 (L): C 172.761 172.761 174.405 -1.644 RESID 74 (L): CA 54.555 54.555 53.835 0.720 RESID 74 (L): CB 47.043 47.043 46.216 0.827 RESID 74 (L): H 8.266 8.266 8.641 -0.375 RESID 75 (F): N 126.827 126.827 123.797 3.030 RESID 75 (F): HA 5.243 5.243 5.427 -0.184 RESID 75 (F): C 174.813 174.813 174.632 0.181 RESID 75 (F): CA 57.068 57.068 56.458 0.610 RESID 75 (F): CB 42.649 42.649 43.547 -0.898 RESID 75 (F): H 9.692 9.692 9.364 0.328 RESID 76 (I): N 118.421 118.421 121.800 -3.379 RESID 76 (I): HA 5.103 5.103 4.965 0.138 RESID 76 (I): C 176.242 176.242 176.333 -0.091 RESID 76 (I): CA 59.193 59.193 59.193 0.000 RESID 76 (I): CB 40.525 40.525 40.601 -0.076 RESID 76 (I): H 8.612 8.612 9.101 -0.489 RESID 77 (K): N 129.856 129.856 126.324 3.532 RESID 77 (K): HA 4.192 4.192 3.931 0.261 RESID 77 (K): C 175.887 175.887 176.138 -0.251 RESID 77 (K): CA 56.601 56.601 57.341 -0.740 RESID 77 (K): CB 30.599 30.599 29.666 0.933 RESID 77 (K): H 10.357 10.357 9.190 1.167 RESID 78 (A): N 114.323 114.323 116.097 -1.774 RESID 78 (A): HA 3.838 3.838 4.181 -0.343 RESID 78 (A): C 175.949 175.949 176.749 -0.800 RESID 78 (A): CA 53.518 53.518 53.242 0.276 RESID 78 (A): CB 18.235 18.235 17.909 0.326 RESID 78 (A): H 9.554 9.554 8.631 0.923 RESID 79 (E): N 120.498 120.498 118.415 2.083 RESID 79 (E): HA 4.764 4.764 4.712 0.052 RESID 79 (E): C 175.200 175.200 174.698 0.502 RESID 79 (E): CA 54.771 54.771 53.853 0.918 RESID 79 (E): CB 32.002 32.002 33.006 -1.004 RESID 79 (E): H 8.219 8.219 7.919 0.300 RESID 80 (F): N 125.962 125.962 125.299 0.663 RESID 80 (F): HA 3.392 3.392 3.177 0.215 RESID 80 (F): C 175.280 175.280 174.324 0.956 RESID 80 (F): CA 58.259 58.259 58.761 -0.502 RESID 80 (F): CB 38.548 38.548 39.145 -0.597 RESID 80 (F): H 8.935 8.935 8.715 0.220 RESID 81 (V): N 128.637 128.637 124.245 4.392 RESID 81 (V): HA 3.769 3.769 3.791 -0.022 RESID 81 (V): C 174.733 174.733 175.062 -0.329 RESID 81 (V): CA 63.039 63.039 62.061 0.978 RESID 81 (V): CB 32.638 32.638 33.845 -1.207 RESID 81 (V): H 8.288 8.288 7.806 0.482 RESID 82 (G): N 100.310 100.310 104.669 -4.359 RESID 82 (G): C 172.515 172.515 172.235 0.280 RESID 82 (G): CA 45.220 45.220 44.441 0.779 RESID 82 (G): H 5.816 5.816 6.429 -0.613 RESID 83 (G): N 104.342 104.342 105.606 -1.264 RESID 83 (G): C 173.758 173.758 174.690 -0.932 RESID 83 (G): CA 43.823 43.823 43.478 0.345 RESID 83 (G): H 7.401 7.401 8.268 -0.867 RESID 84 (L): N 118.350 118.350 121.662 -3.312 RESID 84 (L): HA 3.781 3.781 4.170 -0.389 RESID 84 (L): C 178.245 178.245 178.472 -0.227 RESID 84 (L): CA 58.254 58.254 57.891 0.363 RESID 84 (L): CB 42.602 42.602 41.641 0.961 RESID 84 (L): H 8.807 8.807 8.849 -0.042 RESID 85 (D): N 118.373 118.373 118.772 -0.399 RESID 85 (D): HA 4.266 4.266 4.419 -0.153 RESID 85 (D): C 178.296 178.296 178.492 -0.196 RESID 85 (D): CA 57.612 57.612 57.236 0.376 RESID 85 (D): CB 39.499 39.499 40.603 -1.104 RESID 85 (D): H 8.697 8.697 8.500 0.197 RESID 86 (I): N 120.495 120.495 119.449 1.046 RESID 86 (I): HA 3.846 3.846 3.896 -0.050 RESID 86 (I): C 177.657 177.657 178.137 -0.480 RESID 86 (I): CA 62.858 62.858 63.861 -1.003 RESID 86 (I): CB 37.513 37.513 37.385 0.128 RESID 86 (I): H 7.605 7.605 7.370 0.235 RESID 87 (V): N 120.596 120.596 116.532 4.064 RESID 87 (V): HA 3.307 3.307 3.652 -0.345 RESID 87 (V): C 177.629 177.629 177.734 -0.105 RESID 87 (V): CA 67.711 67.711 66.529 1.181 RESID 87 (V): CB 31.665 31.665 31.252 0.413 RESID 87 (V): H 7.934 7.934 8.100 -0.166 RESID 88 (T): N 112.971 112.971 113.595 -0.624 RESID 88 (T): HA 3.822 3.822 4.067 -0.245 RESID 88 (T): C 176.896 176.896 176.452 0.444 RESID 88 (T): CA 66.898 66.898 65.985 0.913 RESID 88 (T): CB 68.370 68.370 68.437 -0.067 RESID 88 (T): H 8.719 8.719 7.848 0.872 RESID 89 (K): N 123.633 123.633 122.897 0.736 RESID 89 (K): HA 4.149 4.149 4.028 0.121 RESID 89 (K): C 179.648 179.648 178.932 0.716 RESID 89 (K): CA 59.626 59.626 59.813 -0.187 RESID 89 (K): CB 32.088 32.088 32.129 -0.041 RESID 89 (K): H 7.568 7.568 7.945 -0.377 RESID 90 (M): N 118.147 118.147 118.460 -0.313 RESID 90 (M): HA 4.333 4.333 4.163 0.170 RESID 90 (M): C 179.634 179.634 178.883 0.751 RESID 90 (M): CA 58.590 58.590 59.170 -0.580 RESID 90 (M): CB 34.033 34.033 32.628 1.405 RESID 90 (M): H 8.520 8.520 8.359 0.161 RESID 91 (L): N 124.789 124.789 122.235 2.554 RESID 91 (L): HA 4.200 4.200 3.935 0.265 RESID 91 (L): C 179.696 179.696 178.903 0.793 RESID 91 (L): CA 58.081 58.081 58.081 -0.000 RESID 91 (L): CB 41.861 41.861 41.829 0.032 RESID 91 (L): H 8.792 8.792 8.214 0.578 RESID 92 (E): N 118.965 118.965 119.496 -0.531 RESID 92 (E): HA 4.017 4.017 4.007 0.010 RESID 92 (E): C 178.352 178.352 178.381 -0.029 RESID 92 (E): CA 59.078 59.078 59.067 0.011 RESID 92 (E): CB 29.691 29.691 29.562 0.129 RESID 92 (E): H 7.999 7.999 8.206 -0.207 RESID 93 (S): N 111.381 111.381 112.311 -0.930 RESID 93 (S): HA 4.406 4.406 4.390 0.016 RESID 93 (S): C 175.948 175.948 175.861 0.087 RESID 93 (S): CA 59.192 59.192 58.823 0.369 RESID 93 (S): CB 64.227 64.227 63.543 0.684 RESID 93 (S): H 8.270 8.270 7.921 0.349 RESID 94 (G): N 109.172 109.172 110.079 -0.907 RESID 94 (G): C 174.906 174.906 175.060 -0.154 RESID 94 (G): CA 45.383 45.383 46.795 -1.412 RESID 94 (G): H 7.406 7.406 8.295 -0.889 RESID 95 (D): N 122.640 122.640 122.611 0.029 RESID 95 (D): HA 4.479 4.479 4.342 0.137 RESID 95 (D): C 178.486 178.486 177.871 0.615 RESID 95 (D): CA 57.251 57.251 57.320 -0.069 RESID 95 (D): CB 41.370 41.370 40.642 0.728 RESID 95 (D): H 8.337 8.337 7.697 0.640 RESID 96 (L): N 122.329 122.329 119.455 2.874 RESID 96 (L): HA 4.081 4.081 4.128 -0.047 RESID 96 (L): C 177.070 177.070 178.467 -1.397 RESID 96 (L): CA 57.960 57.960 57.900 0.060 RESID 96 (L): CB 40.902 40.902 41.595 -0.693 RESID 96 (L): H 7.992 7.992 7.983 0.009 RESID 97 (K): N 118.159 118.159 118.291 -0.132 RESID 97 (K): HA 3.921 3.921 3.935 -0.014 RESID 97 (K): C 178.245 178.245 178.793 -0.548 RESID 97 (K): CA 60.100 60.100 59.589 0.511 RESID 97 (K): CB 31.928 31.928 32.062 -0.134 RESID 97 (K): H 8.254 8.254 7.647 0.607 RESID 98 (K): N 117.677 117.677 120.034 -2.357 RESID 98 (K): HA 3.937 3.937 4.004 -0.067 RESID 98 (K): C 177.471 177.471 178.842 -1.371 RESID 98 (K): CA 59.930 59.930 59.220 0.710 RESID 98 (K): CB 32.740 32.740 32.406 0.334 RESID 98 (K): H 7.388 7.388 8.088 -0.700 RESID 99 (M): N 119.426 119.426 118.486 0.940 RESID 99 (M): HA 4.138 4.138 4.156 -0.018 RESID 99 (M): C 178.018 178.018 178.056 -0.038 RESID 99 (M): CA 59.151 59.151 58.771 0.380 RESID 99 (M): CB 32.550 32.550 32.543 0.007 RESID 99 (M): H 7.934 7.934 7.797 0.137 RESID 100 (L): N 118.006 118.006 118.827 -0.821 RESID 100 (L): HA 3.791 3.791 3.906 -0.115 RESID 100 (L): C 178.592 178.592 178.802 -0.210 RESID 100 (L): CA 58.602 58.602 57.867 0.735 RESID 100 (L): CB 40.700 40.700 41.281 -0.581 RESID 100 (L): H 8.131 8.131 7.552 0.579 RESID 101 (R): N 118.551 118.551 118.021 0.530 RESID 101 (R): HA 4.126 4.126 4.045 0.081 RESID 101 (R): C 181.117 181.117 178.102 3.015 RESID 101 (R): CA 59.277 59.277 58.918 0.359 RESID 101 (R): CB 29.792 29.792 29.670 0.122 RESID 101 (R): H 8.045 8.045 7.463 0.582 RESID 102 (D): N 122.544 122.544 120.015 2.529 RESID 102 (D): HA 4.405 4.405 4.585 -0.180 RESID 102 (D): C 178.405 178.405 177.937 0.468 RESID 102 (D): CA 57.302 57.302 56.418 0.884 RESID 102 (D): CB 40.313 40.313 41.157 -0.844 RESID 102 (D): H 8.828 8.828 7.764 1.064 RESID 103 (K): N 116.177 116.177 117.207 -1.030 RESID 103 (K): HA 4.396 4.396 4.476 -0.080 RESID 103 (K): C 176.282 176.282 176.649 -0.367 RESID 103 (K): CA 55.324 55.324 54.957 0.367 RESID 103 (K): CB 32.715 32.715 32.892 -0.178 RESID 103 (K): H 7.847 7.847 8.091 -0.244 RESID 104 (G): N 108.597 108.597 107.214 1.383 RESID 104 (G): C 174.450 174.450 174.664 -0.214 RESID 104 (G): CA 46.323 46.323 45.327 0.996 RESID 104 (G): H 7.930 7.930 7.715 0.215 RESID 105 (I): N 123.232 123.232 120.142 3.090 RESID 105 (I): HA 4.109 4.109 4.237 -0.128 RESID 105 (I): C 175.374 175.374 176.430 -1.056 RESID 105 (I): CA 60.643 60.643 60.591 0.052 RESID 105 (I): CB 38.688 38.688 39.390 -0.702 RESID 105 (I): H 8.323 8.323 7.988 0.335 RESID 106 (T): N 123.522 123.522 122.461 1.061 RESID 106 (T): HA 4.155 4.155 4.215 -0.060 RESID 106 (T): C 173.223 173.223 173.305 -0.082 RESID 106 (T): CA 63.189 63.189 63.600 -0.411 RESID 106 (T): CB 69.242 69.242 68.722 0.520 RESID 106 (T): H 8.521 8.521 8.610 -0.089 RESID 107 (C): N 120.688 120.688 122.348 -1.660 RESID 107 (C): HA 4.867 4.867 5.141 -0.274 RESID 107 (C): C 173.798 173.798 173.674 0.124 RESID 107 (C): CA 56.552 56.552 56.524 0.028 RESID 107 (C): CB 30.462 30.462 30.948 -0.486 RESID 107 (C): H 8.247 8.247 8.034 0.213 RESID 108 (R): N 122.349 122.349 120.707 1.642 RESID 108 (R): HA 4.291 4.291 4.146 0.145 RESID 108 (R): C 175.547 175.547 175.953 -0.406 RESID 108 (R): CA 56.300 56.300 57.144 -0.844 RESID 108 (R): CB 31.276 31.276 30.667 0.609 RESID 108 (R): H 8.512 8.512 8.442 0.070 RESID 109 (D): N 121.453 121.453 121.181 0.272 RESID 109 (D): HA 4.625 4.625 4.458 0.167 RESID 109 (D): C 174.973 174.973 176.672 -1.699 RESID 109 (D): CA 54.239 54.239 55.051 -0.812 RESID 109 (D): CB 40.956 40.956 40.459 0.498 RESID 109 (D): H 8.399 8.399 8.434 -0.035 N HA C CA CB H RESID 3 (M): -2.095 -0.170 -0.562 0.828 0.090 0.178 RESID 4 (V): -1.507 0.007 1.020 0.662 0.633 -0.152 RESID 5 (K): 0.192 -0.442 -0.107 0.864 -0.167 -0.075 RESID 6 (K): -0.667 0.008 -1.166 -0.282 0.598 0.038 RESID 7 (D): -2.514 -0.091 0.437 -0.063 0.442 -0.530 RESID 8 (I): 0.419 -0.245 -0.050 -0.255 -0.265 0.037 RESID 9 (D): -0.629 -0.222 0.114 0.503 0.824 -0.249 RESID 10 (D): -1.489 -0.242 0.695 0.279 -0.748 0.334 RESID 11 (T): 1.125 0.093 -0.696 -0.097 -0.589 -0.141 RESID 12 (I): 1.417 -0.091 -0.091 -0.121 -0.112 0.062 RESID 13 (K): -3.149 -0.048 -0.292 -0.335 0.318 0.279 RESID 14 (S): -2.799 0.110 -0.628 -0.662 0.645 -0.028 RESID 15 (E): 0.263 0.145 0.312 -1.020 -0.336 0.037 RESID 16 (D): 1.830 -0.429 0.922 2.144 -1.627 -0.187 RESID 17 (V): 0.325 0.051 0.630 0.512 -0.389 0.758 RESID 18 (V): -2.182 0.065 -0.368 -0.825 0.389 -0.272 RESID 19 (T): 0.010 0.499 -1.774 -1.919 0.934 0.158 RESID 20 (F): -1.347 0.490 0.204 -0.898 1.295 -0.787 RESID 21 (I): -2.108 -0.087 -0.089 0.464 1.363 -0.202 RESID 22 (K): -5.904 -0.389 0.225 1.971 0.593 0.182 RESID 23 (G): 7.342 ----- -1.639 -0.294 ----- 1.012 RESID 24 (L): -3.984 0.300 0.511 -0.759 0.972 -0.828 RESID 25 (P): ----- -0.539 -0.256 1.482 -0.575 ----- RESID 26 (E): -5.580 -0.025 0.149 -0.574 -0.585 0.514 RESID 27 (A): -0.241 0.002 -2.491 0.613 -0.206 0.166 RESID 28 (P): ----- 0.058 2.100 0.483 -0.635 ----- RESID 29 (M): -0.878 0.264 -0.558 -2.254 0.444 0.028 RESID 30 (C): -1.370 0.319 1.292 0.918 2.253 0.006 RESID 31 (A): ----- 0.096 1.887 -0.213 0.230 ----- RESID 32 (Y): 5.491 0.065 0.382 -1.046 -0.461 0.905 RESID 33 (S): 9.417 -0.184 -1.337 1.736 0.126 2.310 RESID 34 (K): -1.822 -0.040 -1.613 0.026 -0.326 -0.229 RESID 35 (R): -1.347 0.046 -0.906 0.667 -0.118 -0.687 RESID 36 (M): -2.168 -0.086 -0.816 0.370 -0.579 -0.089 RESID 37 (I): -0.265 0.058 -0.457 -2.047 -1.209 0.116 RESID 38 (D): -0.524 -0.002 1.744 -0.174 -0.878 0.359 RESID 39 (V): 2.167 -0.150 -0.973 0.942 -0.074 0.450 RESID 40 (L): -0.756 -0.186 1.066 0.480 -0.655 0.326 RESID 41 (E): -2.416 0.084 2.549 -0.108 -0.869 0.308 RESID 42 (A): 4.123 -0.055 1.933 0.866 -1.265 0.051 RESID 43 (L): 0.025 -0.317 0.231 1.378 0.783 -0.086 RESID 44 (G): 0.859 ----- 0.192 0.769 ----- 0.517 RESID 45 (L): -0.610 -0.210 -0.081 0.410 -0.049 -0.039 RESID 46 (E): -1.306 0.166 1.162 -0.101 -0.116 -0.451 RESID 47 (Y): -0.147 0.162 -0.832 0.461 0.870 0.017 RESID 48 (T): -0.751 -0.198 -1.276 0.397 0.257 -0.024 RESID 49 (S): 1.104 0.433 0.764 -0.719 1.821 0.193 RESID 50 (F): 0.507 0.073 -0.022 0.370 1.155 0.054 RESID 51 (D): -0.504 -0.113 0.728 0.319 -0.106 -0.148 RESID 52 (V): -2.605 0.135 0.187 -1.496 -0.097 0.639 RESID 53 (L): 0.181 -0.161 0.900 0.051 -0.410 0.562 RESID 54 (A): -1.507 -0.067 0.549 0.423 -0.501 -0.111 RESID 55 (H): -2.933 0.187 0.892 -0.879 1.194 -0.712 RESID 56 (P): ----- -0.029 ----- -0.045 -0.395 ----- RESID 57 (V): ----- 0.285 -0.495 -1.433 -0.333 1.871 RESID 58 (V): 1.309 -0.219 -0.295 -1.439 -0.044 -0.346 RESID 59 (R): -0.984 -0.242 0.132 0.631 0.581 -0.141 RESID 60 (S): -3.359 -0.000 -0.630 -0.614 -0.203 -0.599 RESID 61 (Y): 0.954 -0.228 0.363 0.001 0.817 -0.005 RESID 62 (V): -4.169 0.119 -0.930 -1.692 0.172 -0.048 RESID 63 (K): -1.618 -0.010 -1.738 -0.514 0.432 -0.857 RESID 64 (E): 0.408 -0.169 -0.248 -0.388 -0.150 -0.441 RESID 65 (V): -1.096 -0.118 -0.664 0.115 -0.457 -0.272 RESID 66 (S): -2.182 -0.156 -0.846 -1.874 0.055 -0.244 RESID 67 (E): 6.140 0.005 0.772 0.350 1.976 -0.196 RESID 68 (W): -1.665 0.126 ----- -0.558 0.258 -0.052 RESID 69 (P): ----- 0.053 0.547 0.351 -0.523 ----- RESID 70 (T): 3.269 0.018 -1.184 0.438 0.302 -0.432 RESID 71 (I): 2.594 -0.109 0.559 -1.981 0.165 0.007 RESID 72 (P): ----- 0.558 -0.142 -0.156 4.124 ----- RESID 73 (Q): -3.381 -0.278 -0.105 0.454 0.474 -0.142 RESID 74 (L): 2.714 0.098 -1.644 0.720 0.827 -0.375 RESID 75 (F): 3.030 -0.184 0.181 0.610 -0.898 0.328 RESID 76 (I): -3.379 0.138 -0.091 0.000 -0.076 -0.489 RESID 77 (K): 3.532 0.261 -0.251 -0.740 0.933 1.167 RESID 78 (A): -1.774 -0.343 -0.800 0.276 0.326 0.923 RESID 79 (E): 2.083 0.052 0.502 0.918 -1.004 0.300 RESID 80 (F): 0.663 0.215 0.956 -0.502 -0.597 0.220 RESID 81 (V): 4.392 -0.022 -0.329 0.978 -1.207 0.482 RESID 82 (G): -4.359 ----- 0.280 0.779 ----- -0.613 RESID 83 (G): -1.264 ----- -0.932 0.345 ----- -0.867 RESID 84 (L): -3.312 -0.389 -0.227 0.363 0.961 -0.042 RESID 85 (D): -0.399 -0.153 -0.196 0.376 -1.104 0.197 RESID 86 (I): 1.046 -0.050 -0.480 -1.003 0.128 0.235 RESID 87 (V): 4.064 -0.345 -0.105 1.181 0.413 -0.166 RESID 88 (T): -0.624 -0.245 0.444 0.913 -0.067 0.872 RESID 89 (K): 0.736 0.121 0.716 -0.187 -0.041 -0.377 RESID 90 (M): -0.313 0.170 0.751 -0.580 1.405 0.161 RESID 91 (L): 2.554 0.265 0.793 -0.000 0.032 0.578 RESID 92 (E): -0.531 0.010 -0.029 0.011 0.129 -0.207 RESID 93 (S): -0.930 0.016 0.087 0.369 0.684 0.349 RESID 94 (G): -0.907 ----- -0.154 -1.412 ----- -0.889 RESID 95 (D): 0.029 0.137 0.615 -0.069 0.728 0.640 RESID 96 (L): 2.874 -0.047 -1.397 0.060 -0.693 0.009 RESID 97 (K): -0.132 -0.014 -0.548 0.511 -0.134 0.607 RESID 98 (K): -2.357 -0.067 -1.371 0.710 0.334 -0.700 RESID 99 (M): 0.940 -0.018 -0.038 0.380 0.007 0.137 RESID 100 (L): -0.821 -0.115 -0.210 0.735 -0.581 0.579 RESID 101 (R): 0.530 0.081 3.015 0.359 0.122 0.582 RESID 102 (D): 2.529 -0.180 0.468 0.884 -0.844 1.064 RESID 103 (K): -1.030 -0.080 -0.367 0.367 -0.178 -0.244 RESID 104 (G): 1.383 ----- -0.214 0.996 ----- 0.215 RESID 105 (I): 3.090 -0.128 -1.056 0.052 -0.702 0.335 RESID 106 (T): 1.061 -0.060 -0.082 -0.411 0.520 -0.089 RESID 107 (C): -1.660 -0.274 0.124 0.028 -0.486 0.213 RESID 108 (R): 1.642 0.145 -0.406 -0.844 0.609 0.070 RESID 109 (D): 0.272 0.167 -1.699 -0.812 0.498 -0.035 DATA CS_STAT_INFO N RMS: 2.546 ppm Count: 100 Average Difference: 0.097 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 114 Average Difference: 0.001 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 106 Average Difference: 0.032 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.849 ppm Count: 108 Average Difference: -0.025 +/- 0.852 ppm DATA CS_STAT_INFO CB RMS: 0.827 ppm Count: 102 Average Difference: -0.107 +/- 0.825 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 101 Average Difference: -0.078 +/- 0.526 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.132 0.280 RESID 2 (A): C 177.283 177.283 175.899 1.384 RESID 2 (A): CA 52.284 52.284 52.359 -0.075 RESID 2 (A): CB 19.504 19.504 19.265 0.239 RESID 3 (M): N 121.052 121.052 122.397 -1.345 RESID 3 (M): HA 4.458 4.458 4.602 -0.144 RESID 3 (M): C 175.185 175.185 175.879 -0.694 RESID 3 (M): CA 56.001 56.001 55.377 0.624 RESID 3 (M): CB 34.282 34.282 34.127 0.155 RESID 3 (M): H 8.313 8.313 8.496 -0.183 RESID 4 (V): N 116.976 116.976 119.896 -2.920 RESID 4 (V): HA 4.642 4.642 4.650 -0.008 RESID 4 (V): C 176.976 176.976 176.014 0.962 RESID 4 (V): CA 59.752 59.752 59.487 0.265 RESID 4 (V): CB 34.878 34.878 34.293 0.585 RESID 4 (V): H 8.432 8.432 8.424 0.008 RESID 5 (K): N 123.795 123.795 122.336 1.459 RESID 5 (K): HA 3.586 3.586 4.043 -0.457 RESID 5 (K): C 178.205 178.205 178.284 -0.079 RESID 5 (K): CA 61.062 61.062 59.475 1.587 RESID 5 (K): CB 32.223 32.223 32.559 -0.336 RESID 5 (K): H 8.725 8.725 8.719 0.006 RESID 6 (K): N 117.559 117.559 119.919 -2.360 RESID 6 (K): HA 4.074 4.074 4.052 0.022 RESID 6 (K): C 176.976 176.976 178.465 -1.489 RESID 6 (K): CA 59.019 59.019 59.036 -0.017 RESID 6 (K): CB 32.658 32.658 31.710 0.948 RESID 6 (K): H 8.395 8.395 8.411 -0.016 RESID 7 (D): N 116.710 116.710 118.891 -2.181 RESID 7 (D): HA 4.364 4.364 4.466 -0.102 RESID 7 (D): C 179.180 179.180 178.167 1.013 RESID 7 (D): CA 57.410 57.410 57.141 0.269 RESID 7 (D): CB 40.875 40.875 40.535 0.340 RESID 7 (D): H 7.415 7.415 7.911 -0.496 RESID 8 (I): N 120.990 120.990 120.004 0.986 RESID 8 (I): HA 3.277 3.277 3.614 -0.337 RESID 8 (I): C 177.537 177.537 177.327 0.210 RESID 8 (I): CA 64.560 64.560 64.793 -0.233 RESID 8 (I): CB 37.069 37.069 37.882 -0.813 RESID 8 (I): H 7.302 7.302 7.408 -0.106 RESID 9 (D): N 120.214 120.214 120.377 -0.163 RESID 9 (D): HA 4.207 4.207 4.428 -0.221 RESID 9 (D): C 178.564 178.564 178.564 0.000 RESID 9 (D): CA 58.008 58.008 57.035 0.973 RESID 9 (D): CB 41.882 41.882 41.094 0.788 RESID 9 (D): H 7.884 7.884 8.439 -0.555 RESID 10 (D): N 117.314 117.314 118.409 -1.095 RESID 10 (D): HA 4.324 4.324 4.654 -0.330 RESID 10 (D): C 179.340 179.340 178.103 1.237 RESID 10 (D): CA 57.186 57.186 56.822 0.364 RESID 10 (D): CB 39.913 39.913 41.402 -1.489 RESID 10 (D): H 8.856 8.856 8.257 0.599 RESID 11 (T): N 119.032 119.032 117.664 1.368 RESID 11 (T): HA 4.061 4.061 4.089 -0.028 RESID 11 (T): C 175.574 175.574 176.790 -1.216 RESID 11 (T): CA 67.210 67.210 66.819 0.391 RESID 11 (T): CB 68.319 68.319 68.642 -0.323 RESID 11 (T): H 7.670 7.670 7.631 0.039 RESID 12 (I): N 122.228 122.228 120.866 1.362 RESID 12 (I): HA 3.639 3.639 3.591 0.048 RESID 12 (I): C 177.455 177.455 177.221 0.234 RESID 12 (I): CA 64.909 64.909 64.898 0.011 RESID 12 (I): CB 37.578 37.578 36.995 0.583 RESID 12 (I): H 8.303 8.303 8.642 -0.339 RESID 13 (K): N 114.462 114.462 116.619 -2.157 RESID 13 (K): HA 4.134 4.134 4.148 -0.014 RESID 13 (K): C 177.547 177.547 178.159 -0.612 RESID 13 (K): CA 58.400 58.400 57.934 0.467 RESID 13 (K): CB 33.006 33.006 32.170 0.835 RESID 13 (K): H 7.709 7.709 7.378 0.331 RESID 14 (S): N 112.642 112.642 114.253 -1.611 RESID 14 (S): HA 4.551 4.551 4.387 0.164 RESID 14 (S): C 174.532 174.532 175.100 -0.568 RESID 14 (S): CA 59.744 59.744 60.250 -0.506 RESID 14 (S): CB 65.009 65.009 64.078 0.931 RESID 14 (S): H 7.749 7.749 7.997 -0.248 RESID 15 (E): N 121.266 121.266 120.429 0.837 RESID 15 (E): HA 4.564 4.564 4.337 0.228 RESID 15 (E): C 176.789 176.789 176.808 -0.019 RESID 15 (E): CA 54.445 54.445 55.976 -1.531 RESID 15 (E): CB 30.326 30.326 30.845 -0.519 RESID 15 (E): H 8.101 8.101 7.898 0.203 RESID 16 (D): N 122.253 122.253 120.773 1.480 RESID 16 (D): HA 4.340 4.340 4.638 -0.298 RESID 16 (D): C 176.469 176.469 175.795 0.674 RESID 16 (D): CA 58.759 58.759 56.696 2.063 RESID 16 (D): CB 40.818 40.818 41.849 -1.031 RESID 16 (D): H 8.685 8.685 8.845 -0.160 RESID 17 (V): N 118.536 118.536 117.988 0.548 RESID 17 (V): HA 4.915 4.915 4.766 0.148 RESID 17 (V): C 174.452 174.452 174.141 0.311 RESID 17 (V): CA 61.903 61.903 61.399 0.504 RESID 17 (V): CB 34.377 34.377 35.136 -0.759 RESID 17 (V): H 8.547 8.547 7.704 0.843 RESID 18 (V): N 125.917 125.917 126.478 -0.561 RESID 18 (V): HA 5.255 5.255 5.203 0.052 RESID 18 (V): C 174.158 174.158 174.333 -0.175 RESID 18 (V): CA 60.102 60.102 60.153 -0.051 RESID 18 (V): CB 36.055 36.055 36.448 -0.393 RESID 18 (V): H 8.755 8.755 9.110 -0.355 RESID 19 (T): N 120.107 120.107 118.572 1.535 RESID 19 (T): HA 5.795 5.795 5.165 0.630 RESID 19 (T): C 171.126 171.126 172.648 -1.522 RESID 19 (T): CA 58.118 58.118 60.114 -1.996 RESID 19 (T): CB 72.547 72.547 71.504 1.043 RESID 19 (T): H 8.938 8.938 8.543 0.395 RESID 20 (F): N 125.287 125.287 125.358 -0.071 RESID 20 (F): HA 5.504 5.504 5.520 -0.016 RESID 20 (F): C 175.200 175.200 175.431 -0.231 RESID 20 (F): CA 56.498 56.498 57.014 -0.516 RESID 20 (F): CB 41.661 41.661 40.637 1.024 RESID 20 (F): H 8.230 8.230 8.989 -0.759 RESID 21 (I): N 114.660 114.660 117.011 -2.351 RESID 21 (I): HA 4.812 4.812 4.886 -0.074 RESID 21 (I): C 173.918 173.918 173.993 -0.075 RESID 21 (I): CA 59.363 59.363 58.906 0.457 RESID 21 (I): CB 43.820 43.820 42.405 1.415 RESID 21 (I): H 9.042 9.042 9.449 -0.407 RESID 22 (K): N 117.197 117.197 123.071 -5.874 RESID 22 (K): HA 4.603 4.603 4.969 -0.366 RESID 22 (K): C 175.935 175.935 175.702 0.233 RESID 22 (K): CA 56.698 56.698 54.739 1.959 RESID 22 (K): CB 33.193 33.193 32.571 0.622 RESID 22 (K): H 8.581 8.581 8.383 0.198 RESID 23 (G): N 117.108 117.108 109.706 7.402 RESID 23 (G): C 170.793 170.793 172.376 -1.583 RESID 23 (G): CA 44.637 44.637 44.956 -0.319 RESID 23 (G): H 9.178 9.178 8.134 1.044 RESID 24 (L): N 117.859 117.859 121.486 -3.627 RESID 24 (L): HA 4.860 4.860 4.556 0.304 RESID 24 (L): C 176.709 176.709 176.006 0.703 RESID 24 (L): CA 51.950 51.950 53.168 -1.218 RESID 24 (L): CB 43.008 43.008 41.809 1.199 RESID 24 (L): H 7.162 7.162 7.901 -0.739 RESID 25 (P): HA 3.953 3.953 4.402 -0.450 RESID 25 (P): C 177.190 177.190 177.595 -0.405 RESID 25 (P): CA 66.322 66.322 65.256 1.066 RESID 25 (P): CB 31.724 31.724 32.183 -0.459 RESID 26 (E): N 111.260 111.260 116.922 -5.662 RESID 26 (E): HA 4.205 4.205 4.176 0.029 RESID 26 (E): C 176.429 176.429 176.571 -0.142 RESID 26 (E): CA 56.743 56.743 57.738 -0.995 RESID 26 (E): CB 28.698 28.698 29.324 -0.626 RESID 26 (E): H 8.807 8.807 8.331 0.476 RESID 27 (A): N 122.547 122.547 123.607 -1.060 RESID 27 (A): HA 4.587 4.587 4.639 -0.052 RESID 27 (A): C 172.342 172.342 175.026 -2.684 RESID 27 (A): CA 50.884 50.884 49.766 1.118 RESID 27 (A): CB 18.695 18.695 18.768 -0.073 RESID 27 (A): H 7.856 7.856 7.775 0.081 RESID 28 (P): HA 4.642 4.642 4.555 0.087 RESID 28 (P): C 178.512 178.512 176.388 2.124 RESID 28 (P): CA 63.106 63.106 62.941 0.165 RESID 28 (P): CB 32.065 32.065 32.638 -0.573 RESID 29 (M): N 119.426 119.426 118.629 0.797 RESID 29 (M): HA 4.758 4.758 4.513 0.245 RESID 29 (M): C 175.374 175.374 175.111 0.263 RESID 29 (M): CA 54.594 54.594 56.155 -1.561 RESID 29 (M): CB 33.036 33.036 32.870 0.166 RESID 29 (M): H 8.828 8.828 8.690 0.138 RESID 30 (C): N 116.089 116.089 116.728 -0.639 RESID 30 (C): HA 4.852 4.852 4.615 0.237 RESID 30 (C): C 176.028 176.028 174.578 1.450 RESID 30 (C): CA 58.725 58.725 57.556 1.169 RESID 30 (C): CB 33.259 33.259 31.763 1.496 RESID 30 (C): H 7.455 7.455 7.582 -0.127 RESID 31 (A): HA 4.080 4.080 4.051 0.029 RESID 31 (A): C 180.222 180.222 178.569 1.653 RESID 31 (A): CA 54.694 54.694 54.964 -0.270 RESID 31 (A): CB 18.681 18.681 18.632 0.049 RESID 32 (Y): N 121.972 121.972 116.423 5.549 RESID 32 (Y): HA 4.333 4.333 4.242 0.091 RESID 32 (Y): C 178.673 178.673 178.341 0.332 RESID 32 (Y): CA 59.929 59.929 61.030 -1.101 RESID 32 (Y): CB 37.037 37.037 37.664 -0.627 RESID 32 (Y): H 8.846 8.846 8.135 0.711 RESID 33 (S): N 125.375 125.375 115.230 10.145 RESID 33 (S): HA 4.013 4.013 4.193 -0.180 RESID 33 (S): C 174.906 174.906 176.141 -1.235 RESID 33 (S): CA 64.417 64.417 62.377 2.039 RESID 33 (S): CB 62.687 62.687 62.600 0.087 RESID 33 (S): H 10.272 10.272 7.833 2.439 RESID 34 (K): N 121.216 121.216 122.675 -1.459 RESID 34 (K): HA 3.853 3.853 3.997 -0.144 RESID 34 (K): C 177.083 177.083 178.738 -1.655 RESID 34 (K): CA 59.663 59.663 59.032 0.631 RESID 34 (K): CB 32.150 32.150 32.248 -0.098 RESID 34 (K): H 8.024 8.024 7.941 0.083 RESID 35 (R): N 117.269 117.269 118.971 -1.702 RESID 35 (R): HA 4.149 4.149 4.087 0.062 RESID 35 (R): C 178.058 178.058 178.907 -0.849 RESID 35 (R): CA 58.976 58.976 58.348 0.628 RESID 35 (R): CB 29.712 29.712 29.712 0.000 RESID 35 (R): H 7.559 7.559 8.121 -0.562 RESID 36 (M): N 117.954 117.954 119.957 -2.003 RESID 36 (M): HA 4.068 4.068 4.154 -0.086 RESID 36 (M): C 176.963 176.963 177.822 -0.859 RESID 36 (M): CA 58.195 58.195 57.858 0.337 RESID 36 (M): CB 31.742 31.742 32.328 -0.585 RESID 36 (M): H 8.027 8.027 7.997 0.030 RESID 37 (I): N 118.650 118.650 119.060 -0.410 RESID 37 (I): HA 3.520 3.520 3.440 0.080 RESID 37 (I): C 177.631 177.631 178.109 -0.478 RESID 37 (I): CA 61.873 61.873 63.973 -2.100 RESID 37 (I): CB 35.172 35.172 36.417 -1.245 RESID 37 (I): H 7.825 7.825 7.810 0.015 RESID 38 (D): N 119.229 119.229 119.893 -0.664 RESID 38 (D): HA 4.330 4.330 4.290 0.040 RESID 38 (D): C 180.208 180.208 178.330 1.878 RESID 38 (D): CA 57.530 57.530 57.663 -0.133 RESID 38 (D): CB 39.970 39.970 40.805 -0.835 RESID 38 (D): H 8.629 8.629 8.409 0.220 RESID 39 (V): N 121.475 121.475 119.649 1.826 RESID 39 (V): HA 3.575 3.575 3.688 -0.113 RESID 39 (V): C 177.056 177.056 177.978 -0.922 RESID 39 (V): CA 66.810 66.810 66.282 0.528 RESID 39 (V): CB 31.495 31.495 31.728 -0.233 RESID 39 (V): H 7.879 7.879 7.421 0.458 RESID 40 (L): N 118.145 118.145 118.703 -0.558 RESID 40 (L): HA 3.774 3.774 4.046 -0.272 RESID 40 (L): C 179.794 179.794 179.036 0.758 RESID 40 (L): CA 58.164 58.164 57.874 0.290 RESID 40 (L): CB 40.597 40.597 41.208 -0.611 RESID 40 (L): H 7.574 7.574 7.067 0.507 RESID 41 (E): N 116.305 116.305 119.323 -3.018 RESID 41 (E): HA 4.297 4.297 4.167 0.130 RESID 41 (E): C 181.117 181.117 179.333 1.784 RESID 41 (E): CA 58.552 58.552 59.261 -0.709 RESID 41 (E): CB 29.121 29.121 29.644 -0.523 RESID 41 (E): H 8.871 8.871 8.594 0.277 RESID 42 (A): N 124.797 124.797 121.208 3.589 RESID 42 (A): HA 4.165 4.165 4.178 -0.013 RESID 42 (A): C 180.275 180.275 178.805 1.470 RESID 42 (A): CA 54.980 54.980 54.390 0.590 RESID 42 (A): CB 17.659 17.659 18.797 -1.138 RESID 42 (A): H 8.285 8.285 8.306 -0.021 RESID 43 (L): N 115.767 115.767 114.674 1.093 RESID 43 (L): HA 4.249 4.249 4.392 -0.143 RESID 43 (L): C 177.177 177.177 177.161 0.016 RESID 43 (L): CA 55.406 55.406 54.710 0.696 RESID 43 (L): CB 43.483 43.483 42.457 1.026 RESID 43 (L): H 7.528 7.528 7.589 -0.061 RESID 44 (G): N 108.593 108.593 106.387 2.206 RESID 44 (G): C 175.011 175.011 174.156 0.855 RESID 44 (G): CA 46.341 46.341 45.128 1.213 RESID 44 (G): H 7.927 7.927 7.497 0.430 RESID 45 (L): N 117.269 117.269 118.558 -1.289 RESID 45 (L): HA 4.452 4.452 4.837 -0.385 RESID 45 (L): C 176.976 176.976 176.792 0.184 RESID 45 (L): CA 54.400 54.400 53.843 0.557 RESID 45 (L): CB 42.716 42.716 42.794 -0.078 RESID 45 (L): H 7.482 7.482 8.023 -0.541 RESID 46 (E): N 121.177 121.177 122.739 -1.562 RESID 46 (E): HA 4.463 4.463 4.193 0.270 RESID 46 (E): C 176.135 176.135 175.187 0.948 RESID 46 (E): CA 55.524 55.524 55.734 -0.210 RESID 46 (E): CB 30.233 30.233 30.421 -0.188 RESID 46 (E): H 8.250 8.250 8.587 -0.337 RESID 47 (Y): N 119.617 119.617 119.901 -0.284 RESID 47 (Y): HA 5.298 5.298 5.251 0.047 RESID 47 (Y): C 173.798 173.798 174.950 -1.152 RESID 47 (Y): CA 55.824 55.824 55.184 0.641 RESID 47 (Y): CB 41.071 41.071 40.311 0.760 RESID 47 (Y): H 7.874 7.874 7.690 0.184 RESID 48 (T): N 117.577 117.577 117.545 0.032 RESID 48 (T): HA 4.266 4.266 4.540 -0.274 RESID 48 (T): C 171.941 171.941 173.245 -1.304 RESID 48 (T): CA 62.299 62.299 61.824 0.475 RESID 48 (T): CB 70.899 70.899 70.913 -0.014 RESID 48 (T): H 8.549 8.549 8.439 0.110 RESID 49 (S): N 121.488 121.488 120.545 0.943 RESID 49 (S): HA 5.516 5.516 5.104 0.412 RESID 49 (S): C 173.691 173.691 173.231 0.460 RESID 49 (S): CA 55.758 55.758 56.796 -1.038 RESID 49 (S): CB 66.386 66.386 64.613 1.773 RESID 49 (S): H 8.536 8.536 8.430 0.106 RESID 50 (F): N 124.791 124.791 123.879 0.912 RESID 50 (F): HA 4.715 4.715 4.652 0.063 RESID 50 (F): C 173.608 173.608 174.123 -0.515 RESID 50 (F): CA 57.339 57.339 57.268 0.071 RESID 50 (F): CB 43.529 43.529 42.579 0.950 RESID 50 (F): H 8.627 8.627 8.824 -0.197 RESID 51 (D): N 120.606 120.606 123.307 -2.701 RESID 51 (D): HA 5.370 5.370 5.341 0.029 RESID 51 (D): C 178.779 178.779 177.864 0.915 RESID 51 (D): CA 52.234 52.234 52.137 0.097 RESID 51 (D): CB 42.175 42.175 42.067 0.108 RESID 51 (D): H 8.415 8.415 8.803 -0.388 RESID 52 (V): N 119.623 119.623 123.528 -3.905 RESID 52 (V): HA 4.106 4.106 4.111 -0.005 RESID 52 (V): C 176.682 176.682 175.503 1.179 RESID 52 (V): CA 63.327 63.327 63.742 -0.416 RESID 52 (V): CB 31.774 31.774 31.692 0.082 RESID 52 (V): H 9.307 9.307 8.640 0.666 RESID 53 (L): N 118.392 118.392 119.115 -0.723 RESID 53 (L): HA 4.258 4.258 4.387 -0.129 RESID 53 (L): C 179.153 179.153 178.118 1.035 RESID 53 (L): CA 55.763 55.763 55.915 -0.152 RESID 53 (L): CB 41.035 41.035 41.662 -0.627 RESID 53 (L): H 9.008 9.008 8.376 0.632 RESID 54 (A): N 119.577 119.577 121.943 -2.366 RESID 54 (A): HA 4.240 4.240 4.259 -0.019 RESID 54 (A): C 177.657 177.657 177.403 0.254 RESID 54 (A): CA 53.388 53.388 53.224 0.165 RESID 54 (A): CB 20.119 20.119 20.399 -0.280 RESID 54 (A): H 7.304 7.304 7.574 -0.270 RESID 55 (H): N 114.383 114.383 115.957 -1.574 RESID 55 (H): HA 5.124 5.124 4.869 0.255 RESID 55 (H): C 174.238 174.238 173.194 1.044 RESID 55 (H): CA 54.094 54.094 54.788 -0.695 RESID 55 (H): CB 33.789 33.789 32.454 1.335 RESID 55 (H): H 6.894 6.894 7.928 -1.034 RESID 56 (P): HA 4.326 4.326 4.335 -0.009 RESID 56 (P): CA 65.262 65.262 65.383 -0.121 RESID 56 (P): CB 32.041 32.041 32.485 -0.444 RESID 57 (V): HA 3.987 3.987 3.629 0.358 RESID 57 (V): C 177.804 177.804 177.910 -0.106 RESID 57 (V): CA 65.327 65.327 66.353 -1.026 RESID 57 (V): CB 31.221 31.221 31.741 -0.520 RESID 57 (V): H 9.778 9.778 7.773 2.005 RESID 58 (V): N 120.641 120.641 118.259 2.382 RESID 58 (V): HA 3.532 3.532 3.735 -0.203 RESID 58 (V): C 177.270 177.270 177.947 -0.677 RESID 58 (V): CA 65.910 65.910 66.174 -0.264 RESID 58 (V): CB 31.422 31.422 31.301 0.121 RESID 58 (V): H 7.540 7.540 7.963 -0.423 RESID 59 (R): N 118.263 118.263 119.287 -1.024 RESID 59 (R): HA 3.914 3.914 4.104 -0.190 RESID 59 (R): C 178.579 178.579 178.637 -0.058 RESID 59 (R): CA 59.979 59.979 59.517 0.461 RESID 59 (R): CB 29.952 29.952 29.562 0.390 RESID 59 (R): H 7.536 7.536 7.604 -0.068 RESID 60 (S): N 113.091 113.091 116.716 -3.625 RESID 60 (S): HA 4.161 4.161 4.167 -0.006 RESID 60 (S): C 175.761 175.761 176.517 -0.756 RESID 60 (S): CA 61.435 61.435 62.496 -1.061 RESID 60 (S): CB 62.721 62.721 63.011 -0.290 RESID 60 (S): H 8.204 8.204 8.721 -0.517 RESID 61 (Y): N 123.436 123.436 123.085 0.351 RESID 61 (Y): HA 3.882 3.882 4.077 -0.195 RESID 61 (Y): C 177.731 177.731 177.179 0.552 RESID 61 (Y): CA 62.028 62.028 62.225 -0.197 RESID 61 (Y): CB 39.155 39.155 38.337 0.818 RESID 61 (Y): H 8.024 8.024 7.809 0.215 RESID 62 (V): N 115.253 115.253 115.604 -0.351 RESID 62 (V): HA 3.529 3.529 3.602 -0.073 RESID 62 (V): C 176.990 176.990 177.605 -0.615 RESID 62 (V): CA 65.224 65.224 65.143 0.081 RESID 62 (V): CB 31.436 31.436 30.531 0.905 RESID 62 (V): H 7.754 7.754 7.321 0.433 RESID 63 (K): N 117.543 117.543 120.261 -2.718 RESID 63 (K): HA 4.029 4.029 4.154 -0.125 RESID 63 (K): C 177.549 177.549 179.229 -1.680 RESID 63 (K): CA 58.327 58.327 58.837 -0.509 RESID 63 (K): CB 32.761 32.761 32.532 0.230 RESID 63 (K): H 7.367 7.367 8.126 -0.759 RESID 64 (E): N 116.093 116.093 116.203 -0.110 RESID 64 (E): HA 4.114 4.114 4.333 -0.219 RESID 64 (E): C 177.547 177.547 177.817 -0.270 RESID 64 (E): CA 57.505 57.505 57.340 0.165 RESID 64 (E): CB 30.377 30.377 31.035 -0.658 RESID 64 (E): H 7.701 7.701 8.269 -0.568 RESID 65 (V): N 116.739 116.739 117.473 -0.734 RESID 65 (V): HA 3.835 3.835 3.956 -0.121 RESID 65 (V): C 176.335 176.335 176.634 -0.299 RESID 65 (V): CA 63.496 63.496 63.303 0.193 RESID 65 (V): CB 32.243 32.243 32.284 -0.041 RESID 65 (V): H 7.608 7.608 7.712 -0.104 RESID 66 (S): N 114.353 114.353 116.090 -1.737 RESID 66 (S): HA 4.230 4.230 4.230 -0.000 RESID 66 (S): C 174.345 174.345 174.783 -0.438 RESID 66 (S): CA 58.038 58.038 60.062 -2.024 RESID 66 (S): CB 63.898 63.898 63.354 0.544 RESID 66 (S): H 7.526 7.526 7.949 -0.423 RESID 67 (E): N 121.681 121.681 115.639 6.042 RESID 67 (E): HA 3.865 3.865 4.059 -0.194 RESID 67 (E): C 175.748 175.748 175.121 0.627 RESID 67 (E): CA 57.845 57.845 57.406 0.439 RESID 67 (E): CB 29.380 29.380 27.676 1.704 RESID 67 (E): H 7.966 7.966 7.875 0.091 RESID 68 (W): N 119.264 119.264 120.866 -1.602 RESID 68 (W): HA 4.935 4.935 4.878 0.057 RESID 68 (W): CA 53.856 53.856 54.463 -0.607 RESID 68 (W): CB 30.717 30.717 30.775 -0.058 RESID 68 (W): H 7.633 7.633 7.673 -0.040 RESID 69 (P): HA 4.442 4.442 4.361 0.081 RESID 69 (P): C 176.375 176.375 176.124 0.251 RESID 69 (P): CA 63.567 63.567 64.005 -0.438 RESID 69 (P): CB 31.513 31.513 31.904 -0.391 RESID 70 (T): N 114.312 114.312 114.691 -0.379 RESID 70 (T): HA 4.344 4.344 4.357 -0.013 RESID 70 (T): C 172.275 172.275 173.572 -1.297 RESID 70 (T): CA 61.465 61.465 62.167 -0.702 RESID 70 (T): CB 70.433 70.433 69.967 0.466 RESID 70 (T): H 7.162 7.162 7.479 -0.317 RESID 71 (I): N 123.770 123.770 121.941 1.829 RESID 71 (I): HA 4.502 4.502 4.574 -0.072 RESID 71 (I): C 175.106 175.106 174.441 0.665 RESID 71 (I): CA 55.755 55.755 57.806 -2.051 RESID 71 (I): CB 40.077 40.077 39.242 0.835 RESID 71 (I): H 8.398 8.398 8.410 -0.012 RESID 72 (P): HA 5.558 5.558 4.905 0.653 RESID 72 (P): C 175.507 175.507 175.512 -0.005 RESID 72 (P): CA 62.438 62.438 62.631 -0.193 RESID 72 (P): CB 37.656 37.656 33.440 4.216 RESID 73 (Q): N 112.013 112.013 115.556 -3.543 RESID 73 (Q): HA 5.092 5.092 5.356 -0.264 RESID 73 (Q): C 174.559 174.559 174.663 -0.104 RESID 73 (Q): CA 55.529 55.529 55.010 0.519 RESID 73 (Q): CB 34.440 34.440 34.016 0.424 RESID 73 (Q): H 8.521 8.521 8.837 -0.316 RESID 74 (L): N 124.684 124.684 121.850 2.834 RESID 74 (L): HA 5.332 5.332 5.246 0.086 RESID 74 (L): C 172.761 172.761 174.307 -1.546 RESID 74 (L): CA 54.555 54.555 54.054 0.501 RESID 74 (L): CB 47.043 47.043 46.275 0.768 RESID 74 (L): H 8.266 8.266 8.487 -0.221 RESID 75 (F): N 126.827 126.827 123.894 2.933 RESID 75 (F): HA 5.243 5.243 5.478 -0.235 RESID 75 (F): C 174.813 174.813 174.579 0.234 RESID 75 (F): CA 57.068 57.068 56.428 0.640 RESID 75 (F): CB 42.649 42.649 43.806 -1.157 RESID 75 (F): H 9.692 9.692 9.424 0.268 RESID 76 (I): N 118.421 118.421 122.181 -3.760 RESID 76 (I): HA 5.103 5.103 4.815 0.288 RESID 76 (I): C 176.242 176.242 176.298 -0.056 RESID 76 (I): CA 59.193 59.193 59.335 -0.142 RESID 76 (I): CB 40.525 40.525 40.072 0.453 RESID 76 (I): H 8.612 8.612 9.302 -0.690 RESID 77 (K): N 129.856 129.856 125.128 4.728 RESID 77 (K): HA 4.192 4.192 3.907 0.285 RESID 77 (K): C 175.887 175.887 175.999 -0.112 RESID 77 (K): CA 56.601 56.601 57.174 -0.573 RESID 77 (K): CB 30.599 30.599 29.414 1.185 RESID 77 (K): H 10.357 10.357 9.221 1.136 RESID 78 (A): N 114.323 114.323 116.679 -2.356 RESID 78 (A): HA 3.838 3.838 4.132 -0.294 RESID 78 (A): C 175.949 175.949 175.851 0.098 RESID 78 (A): CA 53.518 53.518 53.306 0.212 RESID 78 (A): CB 18.235 18.235 17.744 0.491 RESID 78 (A): H 9.554 9.554 8.543 1.011 RESID 79 (E): N 120.498 120.498 117.850 2.648 RESID 79 (E): HA 4.764 4.764 4.809 -0.045 RESID 79 (E): C 175.200 175.200 174.470 0.730 RESID 79 (E): CA 54.771 54.771 54.064 0.707 RESID 79 (E): CB 32.002 32.002 32.956 -0.954 RESID 79 (E): H 8.219 8.219 7.869 0.350 RESID 80 (F): N 125.962 125.962 125.530 0.432 RESID 80 (F): HA 3.392 3.392 3.616 -0.224 RESID 80 (F): C 175.280 175.280 174.480 0.800 RESID 80 (F): CA 58.259 58.259 58.745 -0.486 RESID 80 (F): CB 38.548 38.548 39.210 -0.662 RESID 80 (F): H 8.935 8.935 8.812 0.123 RESID 81 (V): N 128.637 128.637 124.931 3.706 RESID 81 (V): HA 3.769 3.769 3.740 0.029 RESID 81 (V): C 174.733 174.733 174.947 -0.214 RESID 81 (V): CA 63.039 63.039 62.350 0.689 RESID 81 (V): CB 32.638 32.638 33.089 -0.451 RESID 81 (V): H 8.288 8.288 8.002 0.286 RESID 82 (G): N 100.310 100.310 103.885 -3.575 RESID 82 (G): C 172.515 172.515 172.221 0.294 RESID 82 (G): CA 45.220 45.220 44.092 1.128 RESID 82 (G): H 5.816 5.816 6.299 -0.483 RESID 83 (G): N 104.342 104.342 105.689 -1.347 RESID 83 (G): C 173.758 173.758 174.661 -0.903 RESID 83 (G): CA 43.823 43.823 43.694 0.129 RESID 83 (G): H 7.401 7.401 8.261 -0.860 RESID 84 (L): N 118.350 118.350 121.755 -3.405 RESID 84 (L): HA 3.781 3.781 4.207 -0.426 RESID 84 (L): C 178.245 178.245 178.543 -0.298 RESID 84 (L): CA 58.254 58.254 57.732 0.522 RESID 84 (L): CB 42.602 42.602 41.644 0.958 RESID 84 (L): H 8.807 8.807 8.794 0.013 RESID 85 (D): N 118.373 118.373 117.912 0.461 RESID 85 (D): HA 4.266 4.266 4.412 -0.146 RESID 85 (D): C 178.296 178.296 178.138 0.158 RESID 85 (D): CA 57.612 57.612 57.166 0.446 RESID 85 (D): CB 39.499 39.499 40.401 -0.902 RESID 85 (D): H 8.697 8.697 8.670 0.027 RESID 86 (I): N 120.495 120.495 119.652 0.843 RESID 86 (I): HA 3.846 3.846 3.959 -0.113 RESID 86 (I): C 177.657 177.657 178.116 -0.459 RESID 86 (I): CA 62.858 62.858 63.634 -0.776 RESID 86 (I): CB 37.513 37.513 37.035 0.478 RESID 86 (I): H 7.605 7.605 7.567 0.038 RESID 87 (V): N 120.596 120.596 120.730 -0.134 RESID 87 (V): HA 3.307 3.307 3.644 -0.337 RESID 87 (V): C 177.629 177.629 177.735 -0.106 RESID 87 (V): CA 67.711 67.711 66.605 1.106 RESID 87 (V): CB 31.665 31.665 31.141 0.524 RESID 87 (V): H 7.934 7.934 8.301 -0.367 RESID 88 (T): N 112.971 112.971 113.301 -0.330 RESID 88 (T): HA 3.822 3.822 4.053 -0.231 RESID 88 (T): C 176.896 176.896 176.698 0.198 RESID 88 (T): CA 66.898 66.898 66.403 0.496 RESID 88 (T): CB 68.370 68.370 68.312 0.058 RESID 88 (T): H 8.719 8.719 7.739 0.980 RESID 89 (K): N 123.633 123.633 122.850 0.783 RESID 89 (K): HA 4.149 4.149 4.001 0.148 RESID 89 (K): C 179.648 179.648 179.042 0.606 RESID 89 (K): CA 59.626 59.626 59.652 -0.026 RESID 89 (K): CB 32.088 32.088 31.920 0.168 RESID 89 (K): H 7.568 7.568 8.428 -0.861 RESID 90 (M): N 118.147 118.147 118.923 -0.776 RESID 90 (M): HA 4.333 4.333 4.127 0.206 RESID 90 (M): C 179.634 179.634 178.916 0.718 RESID 90 (M): CA 58.590 58.590 59.171 -0.581 RESID 90 (M): CB 34.033 34.033 32.576 1.457 RESID 90 (M): H 8.520 8.520 8.470 0.050 RESID 91 (L): N 124.789 124.789 121.686 3.103 RESID 91 (L): HA 4.200 4.200 3.951 0.249 RESID 91 (L): C 179.696 179.696 179.148 0.548 RESID 91 (L): CA 58.081 58.081 57.890 0.191 RESID 91 (L): CB 41.861 41.861 41.858 0.003 RESID 91 (L): H 8.792 8.792 8.250 0.542 RESID 92 (E): N 118.965 118.965 119.536 -0.571 RESID 92 (E): HA 4.017 4.017 4.021 -0.004 RESID 92 (E): C 178.352 178.352 178.358 -0.006 RESID 92 (E): CA 59.078 59.078 59.025 0.053 RESID 92 (E): CB 29.691 29.691 29.591 0.100 RESID 92 (E): H 7.999 7.999 8.484 -0.485 RESID 93 (S): N 111.381 111.381 112.362 -0.981 RESID 93 (S): HA 4.406 4.406 4.313 0.093 RESID 93 (S): C 175.948 175.948 175.422 0.526 RESID 93 (S): CA 59.192 59.192 59.529 -0.337 RESID 93 (S): CB 64.227 64.227 63.657 0.570 RESID 93 (S): H 8.270 8.270 8.248 0.022 RESID 94 (G): N 109.172 109.172 108.210 0.962 RESID 94 (G): C 174.906 174.906 175.007 -0.101 RESID 94 (G): CA 45.383 45.383 46.387 -1.004 RESID 94 (G): H 7.406 7.406 7.835 -0.429 RESID 95 (D): N 122.640 122.640 121.860 0.780 RESID 95 (D): HA 4.479 4.479 4.325 0.154 RESID 95 (D): C 178.486 178.486 177.847 0.639 RESID 95 (D): CA 57.251 57.251 57.669 -0.418 RESID 95 (D): CB 41.370 41.370 40.675 0.695 RESID 95 (D): H 8.337 8.337 8.255 0.082 RESID 96 (L): N 122.329 122.329 119.928 2.401 RESID 96 (L): HA 4.081 4.081 4.106 -0.025 RESID 96 (L): C 177.070 177.070 178.087 -1.017 RESID 96 (L): CA 57.960 57.960 58.112 -0.152 RESID 96 (L): CB 40.902 40.902 41.580 -0.678 RESID 96 (L): H 7.992 7.992 7.962 0.030 RESID 97 (K): N 118.159 118.159 118.607 -0.448 RESID 97 (K): HA 3.921 3.921 3.909 0.012 RESID 97 (K): C 178.245 178.245 178.780 -0.535 RESID 97 (K): CA 60.100 60.100 59.888 0.212 RESID 97 (K): CB 31.928 31.928 32.008 -0.080 RESID 97 (K): H 8.254 8.254 7.729 0.525 RESID 98 (K): N 117.677 117.677 119.606 -1.929 RESID 98 (K): HA 3.937 3.937 3.977 -0.040 RESID 98 (K): C 177.471 177.471 178.638 -1.167 RESID 98 (K): CA 59.930 59.930 59.558 0.372 RESID 98 (K): CB 32.740 32.740 32.336 0.404 RESID 98 (K): H 7.388 7.388 8.282 -0.894 RESID 99 (M): N 119.426 119.426 119.421 0.005 RESID 99 (M): HA 4.138 4.138 4.149 -0.011 RESID 99 (M): C 178.018 178.018 178.245 -0.227 RESID 99 (M): CA 59.151 59.151 58.950 0.201 RESID 99 (M): CB 32.550 32.550 32.643 -0.093 RESID 99 (M): H 7.934 7.934 7.692 0.242 RESID 100 (L): N 118.006 118.006 118.976 -0.970 RESID 100 (L): HA 3.791 3.791 3.872 -0.081 RESID 100 (L): C 178.592 178.592 178.870 -0.278 RESID 100 (L): CA 58.602 58.602 58.083 0.519 RESID 100 (L): CB 40.700 40.700 41.335 -0.635 RESID 100 (L): H 8.131 8.131 7.712 0.419 RESID 101 (R): N 118.551 118.551 118.323 0.228 RESID 101 (R): HA 4.126 4.126 3.997 0.129 RESID 101 (R): C 181.117 181.117 178.291 2.826 RESID 101 (R): CA 59.277 59.277 59.018 0.259 RESID 101 (R): CB 29.792 29.792 29.666 0.126 RESID 101 (R): H 8.045 8.045 8.012 0.033 RESID 102 (D): N 122.544 122.544 120.479 2.065 RESID 102 (D): HA 4.405 4.405 4.523 -0.118 RESID 102 (D): C 178.405 178.405 178.316 0.089 RESID 102 (D): CA 57.302 57.302 56.642 0.660 RESID 102 (D): CB 40.313 40.313 41.013 -0.700 RESID 102 (D): H 8.828 8.828 7.846 0.982 RESID 103 (K): N 116.177 116.177 117.345 -1.168 RESID 103 (K): HA 4.396 4.396 4.331 0.065 RESID 103 (K): C 176.282 176.282 176.960 -0.678 RESID 103 (K): CA 55.324 55.324 55.613 -0.289 RESID 103 (K): CB 32.715 32.715 32.787 -0.072 RESID 103 (K): H 7.847 7.847 8.255 -0.408 RESID 104 (G): N 108.597 108.597 107.063 1.534 RESID 104 (G): C 174.450 174.450 174.780 -0.330 RESID 104 (G): CA 46.323 46.323 45.287 1.036 RESID 104 (G): H 7.930 7.930 7.727 0.203 RESID 105 (I): N 123.232 123.232 120.226 3.006 RESID 105 (I): HA 4.109 4.109 4.178 -0.069 RESID 105 (I): C 175.374 175.374 176.526 -1.152 RESID 105 (I): CA 60.643 60.643 60.976 -0.333 RESID 105 (I): CB 38.688 38.688 39.333 -0.645 RESID 105 (I): H 8.323 8.323 7.907 0.416 RESID 106 (T): N 123.522 123.522 123.201 0.321 RESID 106 (T): HA 4.155 4.155 4.241 -0.086 RESID 106 (T): C 173.223 173.223 173.466 -0.243 RESID 106 (T): CA 63.189 63.189 63.657 -0.468 RESID 106 (T): CB 69.242 69.242 68.230 1.012 RESID 106 (T): H 8.521 8.521 8.584 -0.063 RESID 107 (C): N 120.688 120.688 123.658 -2.970 RESID 107 (C): HA 4.867 4.867 5.397 -0.530 RESID 107 (C): C 173.798 173.798 173.842 -0.044 RESID 107 (C): CA 56.552 56.552 55.992 0.560 RESID 107 (C): CB 30.462 30.462 31.054 -0.592 RESID 107 (C): H 8.247 8.247 8.153 0.094 RESID 108 (R): N 122.349 122.349 120.905 1.444 RESID 108 (R): HA 4.291 4.291 4.293 -0.002 RESID 108 (R): C 175.547 175.547 176.304 -0.757 RESID 108 (R): CA 56.300 56.300 56.643 -0.343 RESID 108 (R): CB 31.276 31.276 30.660 0.616 RESID 108 (R): H 8.512 8.512 8.441 0.071 RESID 109 (D): N 121.453 121.453 120.729 0.724 RESID 109 (D): HA 4.625 4.625 4.462 0.163 RESID 109 (D): C 174.973 174.973 176.433 -1.460 RESID 109 (D): CA 54.239 54.239 54.780 -0.541 RESID 109 (D): CB 40.956 40.956 40.937 0.019 RESID 109 (D): H 8.399 8.399 8.354 0.045 N HA C CA CB H RESID 3 (M): -1.345 -0.144 -0.694 0.624 0.155 -0.183 RESID 4 (V): -2.920 -0.008 0.962 0.265 0.585 0.008 RESID 5 (K): 1.459 -0.457 -0.079 1.587 -0.336 0.006 RESID 6 (K): -2.360 0.022 -1.489 -0.017 0.948 -0.016 RESID 7 (D): -2.181 -0.102 1.013 0.269 0.340 -0.496 RESID 8 (I): 0.986 -0.337 0.210 -0.233 -0.813 -0.106 RESID 9 (D): -0.163 -0.221 0.000 0.973 0.788 -0.555 RESID 10 (D): -1.095 -0.330 1.237 0.364 -1.489 0.599 RESID 11 (T): 1.368 -0.028 -1.216 0.391 -0.323 0.039 RESID 12 (I): 1.362 0.048 0.234 0.011 0.583 -0.339 RESID 13 (K): -2.157 -0.014 -0.612 0.467 0.835 0.331 RESID 14 (S): -1.611 0.164 -0.568 -0.506 0.931 -0.248 RESID 15 (E): 0.837 0.228 -0.019 -1.531 -0.519 0.203 RESID 16 (D): 1.480 -0.298 0.674 2.063 -1.031 -0.160 RESID 17 (V): 0.548 0.148 0.311 0.504 -0.759 0.843 RESID 18 (V): -0.561 0.052 -0.175 -0.051 -0.393 -0.355 RESID 19 (T): 1.535 0.630 -1.522 -1.996 1.043 0.395 RESID 20 (F): -0.071 -0.016 -0.231 -0.516 1.024 -0.759 RESID 21 (I): -2.351 -0.074 -0.075 0.457 1.415 -0.407 RESID 22 (K): -5.874 -0.366 0.233 1.959 0.622 0.198 RESID 23 (G): 7.402 ----- -1.583 -0.319 ----- 1.044 RESID 24 (L): -3.627 0.304 0.703 -1.218 1.199 -0.739 RESID 25 (P): ----- -0.450 -0.405 1.066 -0.459 ----- RESID 26 (E): -5.662 0.029 -0.142 -0.995 -0.626 0.476 RESID 27 (A): -1.060 -0.052 -2.684 1.118 -0.073 0.081 RESID 28 (P): ----- 0.087 2.124 0.165 -0.573 ----- RESID 29 (M): 0.797 0.245 0.263 -1.561 0.166 0.138 RESID 30 (C): -0.639 0.237 1.450 1.169 1.496 -0.127 RESID 31 (A): ----- 0.029 1.653 -0.270 0.049 ----- RESID 32 (Y): 5.549 0.091 0.332 -1.101 -0.627 0.711 RESID 33 (S): 10.145 -0.180 -1.235 2.039 0.087 2.439 RESID 34 (K): -1.459 -0.144 -1.655 0.631 -0.098 0.083 RESID 35 (R): -1.702 0.062 -0.849 0.628 0.000 -0.562 RESID 36 (M): -2.003 -0.086 -0.859 0.337 -0.585 0.030 RESID 37 (I): -0.410 0.080 -0.478 -2.100 -1.245 0.015 RESID 38 (D): -0.664 0.040 1.878 -0.133 -0.835 0.220 RESID 39 (V): 1.826 -0.113 -0.922 0.528 -0.233 0.458 RESID 40 (L): -0.558 -0.272 0.758 0.290 -0.611 0.507 RESID 41 (E): -3.018 0.130 1.784 -0.709 -0.523 0.277 RESID 42 (A): 3.589 -0.013 1.470 0.590 -1.138 -0.021 RESID 43 (L): 1.093 -0.143 0.016 0.696 1.026 -0.061 RESID 44 (G): 2.206 ----- 0.855 1.213 ----- 0.430 RESID 45 (L): -1.289 -0.385 0.184 0.557 -0.078 -0.541 RESID 46 (E): -1.562 0.270 0.948 -0.210 -0.188 -0.337 RESID 47 (Y): -0.284 0.047 -1.152 0.641 0.760 0.184 RESID 48 (T): 0.032 -0.274 -1.304 0.475 -0.014 0.110 RESID 49 (S): 0.943 0.412 0.460 -1.038 1.773 0.106 RESID 50 (F): 0.912 0.063 -0.515 0.071 0.950 -0.197 RESID 51 (D): -2.701 0.029 0.915 0.097 0.108 -0.388 RESID 52 (V): -3.905 -0.005 1.179 -0.416 0.082 0.666 RESID 53 (L): -0.723 -0.129 1.035 -0.152 -0.627 0.632 RESID 54 (A): -2.366 -0.019 0.254 0.165 -0.280 -0.270 RESID 55 (H): -1.574 0.255 1.044 -0.695 1.335 -1.034 RESID 56 (P): ----- -0.009 ----- -0.121 -0.444 ----- RESID 57 (V): ----- 0.358 -0.106 -1.026 -0.520 2.005 RESID 58 (V): 2.382 -0.203 -0.677 -0.264 0.121 -0.423 RESID 59 (R): -1.024 -0.190 -0.058 0.461 0.390 -0.068 RESID 60 (S): -3.625 -0.006 -0.756 -1.061 -0.290 -0.517 RESID 61 (Y): 0.351 -0.195 0.552 -0.197 0.818 0.215 RESID 62 (V): -0.351 -0.073 -0.615 0.081 0.905 0.433 RESID 63 (K): -2.718 -0.125 -1.680 -0.509 0.230 -0.759 RESID 64 (E): -0.110 -0.219 -0.270 0.165 -0.658 -0.568 RESID 65 (V): -0.734 -0.121 -0.299 0.193 -0.041 -0.104 RESID 66 (S): -1.737 -0.000 -0.438 -2.024 0.544 -0.423 RESID 67 (E): 6.042 -0.194 0.627 0.439 1.704 0.091 RESID 68 (W): -1.602 0.057 ----- -0.607 -0.058 -0.040 RESID 69 (P): ----- 0.081 0.251 -0.438 -0.391 ----- RESID 70 (T): -0.379 -0.013 -1.297 -0.702 0.466 -0.317 RESID 71 (I): 1.829 -0.072 0.665 -2.051 0.835 -0.012 RESID 72 (P): ----- 0.653 -0.005 -0.193 4.216 ----- RESID 73 (Q): -3.543 -0.264 -0.104 0.519 0.424 -0.316 RESID 74 (L): 2.834 0.086 -1.546 0.501 0.768 -0.221 RESID 75 (F): 2.933 -0.235 0.234 0.640 -1.157 0.268 RESID 76 (I): -3.760 0.288 -0.056 -0.142 0.453 -0.690 RESID 77 (K): 4.728 0.285 -0.112 -0.573 1.185 1.136 RESID 78 (A): -2.356 -0.294 0.098 0.212 0.491 1.011 RESID 79 (E): 2.648 -0.045 0.730 0.707 -0.954 0.350 RESID 80 (F): 0.432 -0.224 0.800 -0.486 -0.662 0.123 RESID 81 (V): 3.706 0.029 -0.214 0.689 -0.451 0.286 RESID 82 (G): -3.575 ----- 0.294 1.128 ----- -0.483 RESID 83 (G): -1.347 ----- -0.903 0.129 ----- -0.860 RESID 84 (L): -3.405 -0.426 -0.298 0.522 0.958 0.013 RESID 85 (D): 0.461 -0.146 0.158 0.446 -0.902 0.027 RESID 86 (I): 0.843 -0.113 -0.459 -0.776 0.478 0.038 RESID 87 (V): -0.134 -0.337 -0.106 1.106 0.524 -0.367 RESID 88 (T): -0.330 -0.231 0.198 0.496 0.058 0.980 RESID 89 (K): 0.783 0.148 0.606 -0.026 0.168 -0.861 RESID 90 (M): -0.776 0.206 0.718 -0.581 1.457 0.050 RESID 91 (L): 3.103 0.249 0.548 0.191 0.003 0.542 RESID 92 (E): -0.571 -0.004 -0.006 0.053 0.100 -0.485 RESID 93 (S): -0.981 0.093 0.526 -0.337 0.570 0.022 RESID 94 (G): 0.962 ----- -0.101 -1.004 ----- -0.429 RESID 95 (D): 0.780 0.154 0.639 -0.418 0.695 0.082 RESID 96 (L): 2.401 -0.025 -1.017 -0.152 -0.678 0.030 RESID 97 (K): -0.448 0.012 -0.535 0.212 -0.080 0.525 RESID 98 (K): -1.929 -0.040 -1.167 0.372 0.404 -0.894 RESID 99 (M): 0.005 -0.011 -0.227 0.201 -0.093 0.242 RESID 100 (L): -0.970 -0.081 -0.278 0.519 -0.635 0.419 RESID 101 (R): 0.228 0.129 2.826 0.259 0.126 0.033 RESID 102 (D): 2.065 -0.118 0.089 0.660 -0.700 0.982 RESID 103 (K): -1.168 0.065 -0.678 -0.289 -0.072 -0.408 RESID 104 (G): 1.534 ----- -0.330 1.036 ----- 0.203 RESID 105 (I): 3.006 -0.069 -1.152 -0.333 -0.645 0.416 RESID 106 (T): 0.321 -0.086 -0.243 -0.468 1.012 -0.063 RESID 107 (C): -2.970 -0.530 -0.044 0.560 -0.592 0.094 RESID 108 (R): 1.444 -0.002 -0.757 -0.343 0.616 0.071 RESID 109 (D): 0.724 0.163 -1.460 -0.541 0.019 0.045 DATA CS_STAT_INFO N RMS: 2.534 ppm Count: 100 Average Difference: 0.078 +/- 2.545 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 114 Average Difference: 0.003 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 106 Average Difference: 0.022 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 0.800 ppm Count: 108 Average Difference: -0.031 +/- 0.804 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 102 Average Difference: -0.145 +/- 0.822 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 101 Average Difference: -0.047 +/- 0.550 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.400 0.012 RESID 2 (A): C 177.283 177.283 177.410 -0.127 RESID 2 (A): CA 52.284 52.284 52.016 0.268 RESID 2 (A): CB 19.504 19.504 19.749 -0.245 RESID 3 (M): N 121.052 121.052 123.785 -2.733 RESID 3 (M): HA 4.458 4.458 4.532 -0.074 RESID 3 (M): C 175.185 175.185 176.022 -0.837 RESID 3 (M): CA 56.001 56.001 55.332 0.669 RESID 3 (M): CB 34.282 34.282 32.949 1.333 RESID 3 (M): H 8.313 8.313 8.329 -0.016 RESID 4 (V): N 116.976 116.976 120.923 -3.947 RESID 4 (V): HA 4.642 4.642 4.708 -0.066 RESID 4 (V): C 176.976 176.976 176.584 0.392 RESID 4 (V): CA 59.752 59.752 59.287 0.465 RESID 4 (V): CB 34.878 34.878 33.974 0.904 RESID 4 (V): H 8.432 8.432 8.293 0.139 RESID 5 (K): N 123.795 123.795 123.197 0.598 RESID 5 (K): HA 3.586 3.586 4.085 -0.499 RESID 5 (K): C 178.205 178.205 178.329 -0.124 RESID 5 (K): CA 61.062 61.062 59.925 1.137 RESID 5 (K): CB 32.223 32.223 32.125 0.098 RESID 5 (K): H 8.725 8.725 8.800 -0.075 RESID 6 (K): N 117.559 117.559 118.242 -0.683 RESID 6 (K): HA 4.074 4.074 4.076 -0.002 RESID 6 (K): C 176.976 176.976 178.247 -1.271 RESID 6 (K): CA 59.019 59.019 59.516 -0.497 RESID 6 (K): CB 32.658 32.658 32.042 0.616 RESID 6 (K): H 8.395 8.395 8.419 -0.024 RESID 7 (D): N 116.710 116.710 119.153 -2.443 RESID 7 (D): HA 4.364 4.364 4.520 -0.156 RESID 7 (D): C 179.180 179.180 178.361 0.819 RESID 7 (D): CA 57.410 57.410 57.300 0.110 RESID 7 (D): CB 40.875 40.875 40.784 0.091 RESID 7 (D): H 7.415 7.415 8.079 -0.664 RESID 8 (I): N 120.990 120.990 120.456 0.534 RESID 8 (I): HA 3.277 3.277 3.427 -0.150 RESID 8 (I): C 177.537 177.537 177.426 0.111 RESID 8 (I): CA 64.560 64.560 64.849 -0.289 RESID 8 (I): CB 37.069 37.069 37.345 -0.276 RESID 8 (I): H 7.302 7.302 7.408 -0.106 RESID 9 (D): N 120.214 120.214 120.701 -0.487 RESID 9 (D): HA 4.207 4.207 4.464 -0.257 RESID 9 (D): C 178.564 178.564 178.606 -0.042 RESID 9 (D): CA 58.008 58.008 57.466 0.542 RESID 9 (D): CB 41.882 41.882 41.058 0.824 RESID 9 (D): H 7.884 7.884 8.218 -0.334 RESID 10 (D): N 117.314 117.314 118.283 -0.969 RESID 10 (D): HA 4.324 4.324 4.506 -0.182 RESID 10 (D): C 179.340 179.340 178.439 0.901 RESID 10 (D): CA 57.186 57.186 57.114 0.072 RESID 10 (D): CB 39.913 39.913 40.510 -0.597 RESID 10 (D): H 8.856 8.856 8.441 0.415 RESID 11 (T): N 119.032 119.032 116.679 2.353 RESID 11 (T): HA 4.061 4.061 4.142 -0.081 RESID 11 (T): C 175.574 175.574 176.318 -0.744 RESID 11 (T): CA 67.210 67.210 66.243 0.967 RESID 11 (T): CB 68.319 68.319 68.757 -0.438 RESID 11 (T): H 7.670 7.670 7.690 -0.020 RESID 12 (I): N 122.228 122.228 121.462 0.766 RESID 12 (I): HA 3.639 3.639 3.770 -0.131 RESID 12 (I): C 177.455 177.455 177.362 0.093 RESID 12 (I): CA 64.909 64.909 65.116 -0.207 RESID 12 (I): CB 37.578 37.578 37.173 0.404 RESID 12 (I): H 8.303 8.303 8.638 -0.335 RESID 13 (K): N 114.462 114.462 116.223 -1.761 RESID 13 (K): HA 4.134 4.134 4.283 -0.149 RESID 13 (K): C 177.547 177.547 177.570 -0.023 RESID 13 (K): CA 58.400 58.400 57.384 1.016 RESID 13 (K): CB 33.006 33.006 32.790 0.216 RESID 13 (K): H 7.709 7.709 7.471 0.238 RESID 14 (S): N 112.642 112.642 112.129 0.513 RESID 14 (S): HA 4.551 4.551 4.534 0.017 RESID 14 (S): C 174.532 174.532 174.664 -0.132 RESID 14 (S): CA 59.744 59.744 59.236 0.508 RESID 14 (S): CB 65.009 65.009 64.632 0.377 RESID 14 (S): H 7.749 7.749 7.605 0.144 RESID 15 (E): N 121.266 121.266 121.043 0.223 RESID 15 (E): HA 4.564 4.564 4.436 0.128 RESID 15 (E): C 176.789 176.789 175.699 1.090 RESID 15 (E): CA 54.445 54.445 55.667 -1.222 RESID 15 (E): CB 30.326 30.326 30.741 -0.414 RESID 15 (E): H 8.101 8.101 8.032 0.069 RESID 16 (D): N 122.253 122.253 120.624 1.629 RESID 16 (D): HA 4.340 4.340 4.740 -0.400 RESID 16 (D): C 176.469 176.469 175.650 0.819 RESID 16 (D): CA 58.759 58.759 56.349 2.410 RESID 16 (D): CB 40.818 40.818 42.315 -1.497 RESID 16 (D): H 8.685 8.685 8.813 -0.128 RESID 17 (V): N 118.536 118.536 119.426 -0.890 RESID 17 (V): HA 4.915 4.915 4.841 0.074 RESID 17 (V): C 174.452 174.452 174.158 0.294 RESID 17 (V): CA 61.903 61.903 61.437 0.466 RESID 17 (V): CB 34.377 34.377 34.470 -0.093 RESID 17 (V): H 8.547 8.547 7.783 0.764 RESID 18 (V): N 125.917 125.917 127.401 -1.484 RESID 18 (V): HA 5.255 5.255 5.212 0.043 RESID 18 (V): C 174.158 174.158 174.497 -0.339 RESID 18 (V): CA 60.102 60.102 60.424 -0.322 RESID 18 (V): CB 36.055 36.055 36.277 -0.222 RESID 18 (V): H 8.755 8.755 9.004 -0.249 RESID 19 (T): N 120.107 120.107 119.807 0.300 RESID 19 (T): HA 5.795 5.795 5.192 0.603 RESID 19 (T): C 171.126 171.126 172.591 -1.465 RESID 19 (T): CA 58.118 58.118 60.145 -2.027 RESID 19 (T): CB 72.547 72.547 71.303 1.244 RESID 19 (T): H 8.938 8.938 8.519 0.419 RESID 20 (F): N 125.287 125.287 126.463 -1.176 RESID 20 (F): HA 5.504 5.504 5.646 -0.142 RESID 20 (F): C 175.200 175.200 175.391 -0.191 RESID 20 (F): CA 56.498 56.498 56.873 -0.375 RESID 20 (F): CB 41.661 41.661 40.545 1.116 RESID 20 (F): H 8.230 8.230 8.821 -0.591 RESID 21 (I): N 114.660 114.660 116.758 -2.098 RESID 21 (I): HA 4.812 4.812 4.904 -0.092 RESID 21 (I): C 173.918 173.918 174.189 -0.271 RESID 21 (I): CA 59.363 59.363 59.067 0.296 RESID 21 (I): CB 43.820 43.820 42.659 1.161 RESID 21 (I): H 9.042 9.042 9.388 -0.346 RESID 22 (K): N 117.197 117.197 122.711 -5.514 RESID 22 (K): HA 4.603 4.603 4.570 0.033 RESID 22 (K): C 175.935 175.935 175.594 0.341 RESID 22 (K): CA 56.698 56.698 55.669 1.029 RESID 22 (K): CB 33.193 33.193 31.529 1.664 RESID 22 (K): H 8.581 8.581 8.582 -0.001 RESID 23 (G): N 117.108 117.108 108.015 9.093 RESID 23 (G): C 170.793 170.793 172.209 -1.416 RESID 23 (G): CA 44.637 44.637 44.688 -0.051 RESID 23 (G): H 9.178 9.178 7.560 1.618 RESID 24 (L): N 117.859 117.859 120.669 -2.810 RESID 24 (L): HA 4.860 4.860 4.573 0.287 RESID 24 (L): C 176.709 176.709 176.072 0.637 RESID 24 (L): CA 51.950 51.950 53.199 -1.249 RESID 24 (L): CB 43.008 43.008 41.779 1.229 RESID 24 (L): H 7.162 7.162 8.412 -1.250 RESID 25 (P): HA 3.953 3.953 4.501 -0.548 RESID 25 (P): C 177.190 177.190 177.013 0.177 RESID 25 (P): CA 66.322 66.322 64.509 1.813 RESID 25 (P): CB 31.724 31.724 32.308 -0.584 RESID 26 (E): N 111.260 111.260 116.342 -5.082 RESID 26 (E): HA 4.205 4.205 4.221 -0.016 RESID 26 (E): C 176.429 176.429 176.515 -0.086 RESID 26 (E): CA 56.743 56.743 57.232 -0.489 RESID 26 (E): CB 28.698 28.698 29.467 -0.769 RESID 26 (E): H 8.807 8.807 8.349 0.458 RESID 27 (A): N 122.547 122.547 123.249 -0.702 RESID 27 (A): HA 4.587 4.587 4.664 -0.077 RESID 27 (A): C 172.342 172.342 174.794 -2.452 RESID 27 (A): CA 50.884 50.884 49.901 0.983 RESID 27 (A): CB 18.695 18.695 19.027 -0.333 RESID 27 (A): H 7.856 7.856 7.351 0.505 RESID 28 (P): HA 4.642 4.642 4.522 0.120 RESID 28 (P): C 178.512 178.512 176.359 2.153 RESID 28 (P): CA 63.106 63.106 62.814 0.292 RESID 28 (P): CB 32.065 32.065 32.507 -0.442 RESID 29 (M): N 119.426 119.426 119.796 -0.370 RESID 29 (M): HA 4.758 4.758 4.513 0.245 RESID 29 (M): C 175.374 175.374 176.560 -1.186 RESID 29 (M): CA 54.594 54.594 57.279 -2.685 RESID 29 (M): CB 33.036 33.036 33.361 -0.325 RESID 29 (M): H 8.828 8.828 8.660 0.168 RESID 30 (C): N 116.089 116.089 118.150 -2.061 RESID 30 (C): HA 4.852 4.852 4.684 0.168 RESID 30 (C): C 176.028 176.028 175.118 0.910 RESID 30 (C): CA 58.725 58.725 57.733 0.992 RESID 30 (C): CB 33.259 33.259 30.792 2.467 RESID 30 (C): H 7.455 7.455 7.651 -0.196 RESID 31 (A): HA 4.080 4.080 3.902 0.178 RESID 31 (A): C 180.222 180.222 178.723 1.499 RESID 31 (A): CA 54.694 54.694 55.172 -0.478 RESID 31 (A): CB 18.681 18.681 17.667 1.014 RESID 32 (Y): N 121.972 121.972 116.867 5.105 RESID 32 (Y): HA 4.333 4.333 4.315 0.018 RESID 32 (Y): C 178.673 178.673 178.447 0.226 RESID 32 (Y): CA 59.929 59.929 60.450 -0.521 RESID 32 (Y): CB 37.037 37.037 37.603 -0.566 RESID 32 (Y): H 8.846 8.846 8.182 0.664 RESID 33 (S): N 125.375 125.375 115.703 9.672 RESID 33 (S): HA 4.013 4.013 4.213 -0.200 RESID 33 (S): C 174.906 174.906 176.232 -1.326 RESID 33 (S): CA 64.417 64.417 62.473 1.944 RESID 33 (S): CB 62.687 62.687 62.538 0.149 RESID 33 (S): H 10.272 10.272 7.921 2.351 RESID 34 (K): N 121.216 121.216 122.847 -1.631 RESID 34 (K): HA 3.853 3.853 4.005 -0.152 RESID 34 (K): C 177.083 177.083 178.521 -1.438 RESID 34 (K): CA 59.663 59.663 58.795 0.868 RESID 34 (K): CB 32.150 32.150 32.312 -0.162 RESID 34 (K): H 8.024 8.024 7.989 0.035 RESID 35 (R): N 117.269 117.269 119.035 -1.766 RESID 35 (R): HA 4.149 4.149 4.106 0.043 RESID 35 (R): C 178.058 178.058 178.879 -0.821 RESID 35 (R): CA 58.976 58.976 58.184 0.792 RESID 35 (R): CB 29.712 29.712 29.596 0.116 RESID 35 (R): H 7.559 7.559 8.220 -0.661 RESID 36 (M): N 117.954 117.954 118.249 -0.295 RESID 36 (M): HA 4.068 4.068 4.227 -0.159 RESID 36 (M): C 176.963 176.963 178.510 -1.547 RESID 36 (M): CA 58.195 58.195 58.020 0.175 RESID 36 (M): CB 31.742 31.742 32.321 -0.579 RESID 36 (M): H 8.027 8.027 8.198 -0.171 RESID 37 (I): N 118.650 118.650 118.840 -0.190 RESID 37 (I): HA 3.520 3.520 3.562 -0.042 RESID 37 (I): C 177.631 177.631 177.592 0.039 RESID 37 (I): CA 61.873 61.873 63.482 -1.609 RESID 37 (I): CB 35.172 35.172 36.104 -0.932 RESID 37 (I): H 7.825 7.825 7.589 0.236 RESID 38 (D): N 119.229 119.229 119.295 -0.066 RESID 38 (D): HA 4.330 4.330 4.436 -0.106 RESID 38 (D): C 180.208 180.208 178.100 2.108 RESID 38 (D): CA 57.530 57.530 56.887 0.643 RESID 38 (D): CB 39.970 39.970 40.856 -0.886 RESID 38 (D): H 8.629 8.629 8.261 0.368 RESID 39 (V): N 121.475 121.475 118.920 2.555 RESID 39 (V): HA 3.575 3.575 3.840 -0.265 RESID 39 (V): C 177.056 177.056 177.458 -0.402 RESID 39 (V): CA 66.810 66.810 65.435 1.375 RESID 39 (V): CB 31.495 31.495 32.038 -0.542 RESID 39 (V): H 7.879 7.879 7.624 0.255 RESID 40 (L): N 118.145 118.145 119.679 -1.534 RESID 40 (L): HA 3.774 3.774 3.947 -0.173 RESID 40 (L): C 179.794 179.794 179.091 0.703 RESID 40 (L): CA 58.164 58.164 58.073 0.091 RESID 40 (L): CB 40.597 40.597 41.080 -0.483 RESID 40 (L): H 7.574 7.574 7.464 0.110 RESID 41 (E): N 116.305 116.305 119.124 -2.819 RESID 41 (E): HA 4.297 4.297 4.159 0.138 RESID 41 (E): C 181.117 181.117 179.459 1.658 RESID 41 (E): CA 58.552 58.552 59.279 -0.727 RESID 41 (E): CB 29.121 29.121 29.295 -0.174 RESID 41 (E): H 8.871 8.871 8.721 0.150 RESID 42 (A): N 124.797 124.797 120.982 3.815 RESID 42 (A): HA 4.165 4.165 4.185 -0.020 RESID 42 (A): C 180.275 180.275 179.015 1.260 RESID 42 (A): CA 54.980 54.980 54.371 0.609 RESID 42 (A): CB 17.659 17.659 18.366 -0.707 RESID 42 (A): H 8.285 8.285 7.876 0.409 RESID 43 (L): N 115.767 115.767 115.518 0.249 RESID 43 (L): HA 4.249 4.249 4.412 -0.163 RESID 43 (L): C 177.177 177.177 176.791 0.386 RESID 43 (L): CA 55.406 55.406 54.065 1.341 RESID 43 (L): CB 43.483 43.483 41.987 1.496 RESID 43 (L): H 7.528 7.528 7.586 -0.058 RESID 44 (G): N 108.593 108.593 107.511 1.082 RESID 44 (G): C 175.011 175.011 174.902 0.109 RESID 44 (G): CA 46.341 46.341 45.522 0.820 RESID 44 (G): H 7.927 7.927 7.840 0.087 RESID 45 (L): N 117.269 117.269 118.823 -1.554 RESID 45 (L): HA 4.452 4.452 4.597 -0.145 RESID 45 (L): C 176.976 176.976 176.951 0.025 RESID 45 (L): CA 54.400 54.400 54.046 0.354 RESID 45 (L): CB 42.716 42.716 42.776 -0.060 RESID 45 (L): H 7.482 7.482 7.926 -0.444 RESID 46 (E): N 121.177 121.177 121.416 -0.239 RESID 46 (E): HA 4.463 4.463 4.365 0.098 RESID 46 (E): C 176.135 176.135 175.293 0.842 RESID 46 (E): CA 55.524 55.524 55.633 -0.109 RESID 46 (E): CB 30.233 30.233 30.400 -0.167 RESID 46 (E): H 8.250 8.250 8.716 -0.466 RESID 47 (Y): N 119.617 119.617 119.676 -0.059 RESID 47 (Y): HA 5.298 5.298 5.278 0.020 RESID 47 (Y): C 173.798 173.798 174.804 -1.006 RESID 47 (Y): CA 55.824 55.824 55.515 0.309 RESID 47 (Y): CB 41.071 41.071 40.261 0.810 RESID 47 (Y): H 7.874 7.874 7.795 0.079 RESID 48 (T): N 117.577 117.577 118.216 -0.639 RESID 48 (T): HA 4.266 4.266 4.490 -0.224 RESID 48 (T): C 171.941 171.941 173.002 -1.061 RESID 48 (T): CA 62.299 62.299 61.448 0.851 RESID 48 (T): CB 70.899 70.899 70.596 0.304 RESID 48 (T): H 8.549 8.549 8.469 0.080 RESID 49 (S): N 121.488 121.488 120.785 0.703 RESID 49 (S): HA 5.516 5.516 5.009 0.507 RESID 49 (S): C 173.691 173.691 173.270 0.421 RESID 49 (S): CA 55.758 55.758 56.946 -1.188 RESID 49 (S): CB 66.386 66.386 64.405 1.981 RESID 49 (S): H 8.536 8.536 8.477 0.059 RESID 50 (F): N 124.791 124.791 124.600 0.191 RESID 50 (F): HA 4.715 4.715 4.665 0.050 RESID 50 (F): C 173.608 173.608 174.068 -0.460 RESID 50 (F): CA 57.339 57.339 56.834 0.505 RESID 50 (F): CB 43.529 43.529 41.998 1.532 RESID 50 (F): H 8.627 8.627 9.066 -0.439 RESID 51 (D): N 120.606 120.606 124.762 -4.156 RESID 51 (D): HA 5.370 5.370 5.505 -0.135 RESID 51 (D): C 178.779 178.779 177.918 0.861 RESID 51 (D): CA 52.234 52.234 52.328 -0.093 RESID 51 (D): CB 42.175 42.175 41.278 0.897 RESID 51 (D): H 8.415 8.415 8.815 -0.400 RESID 52 (V): N 119.623 119.623 119.065 0.558 RESID 52 (V): HA 4.106 4.106 4.084 0.022 RESID 52 (V): C 176.682 176.682 176.369 0.313 RESID 52 (V): CA 63.327 63.327 64.333 -1.006 RESID 52 (V): CB 31.774 31.774 31.870 -0.096 RESID 52 (V): H 9.307 9.307 8.271 1.036 RESID 53 (L): N 118.392 118.392 119.098 -0.706 RESID 53 (L): HA 4.258 4.258 4.389 -0.131 RESID 53 (L): C 179.153 179.153 177.445 1.708 RESID 53 (L): CA 55.763 55.763 55.803 -0.040 RESID 53 (L): CB 41.035 41.035 41.455 -0.420 RESID 53 (L): H 9.008 9.008 8.045 0.963 RESID 54 (A): N 119.577 119.577 120.184 -0.607 RESID 54 (A): HA 4.240 4.240 4.482 -0.242 RESID 54 (A): C 177.657 177.657 176.854 0.803 RESID 54 (A): CA 53.388 53.388 52.661 0.727 RESID 54 (A): CB 20.119 20.119 20.996 -0.877 RESID 54 (A): H 7.304 7.304 7.599 -0.295 RESID 55 (H): N 114.383 114.383 117.482 -3.099 RESID 55 (H): HA 5.124 5.124 4.813 0.311 RESID 55 (H): C 174.238 174.238 173.080 1.158 RESID 55 (H): CA 54.094 54.094 54.526 -0.432 RESID 55 (H): CB 33.789 33.789 32.850 0.939 RESID 55 (H): H 6.894 6.894 7.915 -1.021 RESID 56 (P): HA 4.326 4.326 4.262 0.064 RESID 56 (P): CA 65.262 65.262 65.224 0.038 RESID 56 (P): CB 32.041 32.041 32.460 -0.419 RESID 57 (V): HA 3.987 3.987 3.692 0.295 RESID 57 (V): C 177.804 177.804 178.264 -0.460 RESID 57 (V): CA 65.327 65.327 66.051 -0.724 RESID 57 (V): CB 31.221 31.221 31.610 -0.389 RESID 57 (V): H 9.778 9.778 7.741 2.037 RESID 58 (V): N 120.641 120.641 119.238 1.403 RESID 58 (V): HA 3.532 3.532 3.707 -0.175 RESID 58 (V): C 177.270 177.270 177.911 -0.641 RESID 58 (V): CA 65.910 65.910 66.342 -0.432 RESID 58 (V): CB 31.422 31.422 31.279 0.143 RESID 58 (V): H 7.540 7.540 7.706 -0.166 RESID 59 (R): N 118.263 118.263 119.081 -0.818 RESID 59 (R): HA 3.914 3.914 4.095 -0.181 RESID 59 (R): C 178.579 178.579 178.541 0.038 RESID 59 (R): CA 59.979 59.979 59.437 0.542 RESID 59 (R): CB 29.952 29.952 29.464 0.488 RESID 59 (R): H 7.536 7.536 7.630 -0.094 RESID 60 (S): N 113.091 113.091 117.852 -4.761 RESID 60 (S): HA 4.161 4.161 4.105 0.056 RESID 60 (S): C 175.761 175.761 176.088 -0.327 RESID 60 (S): CA 61.435 61.435 62.291 -0.856 RESID 60 (S): CB 62.721 62.721 63.282 -0.561 RESID 60 (S): H 8.204 8.204 8.511 -0.307 RESID 61 (Y): N 123.436 123.436 122.939 0.497 RESID 61 (Y): HA 3.882 3.882 4.018 -0.136 RESID 61 (Y): C 177.731 177.731 177.144 0.587 RESID 61 (Y): CA 62.028 62.028 61.866 0.162 RESID 61 (Y): CB 39.155 39.155 38.417 0.738 RESID 61 (Y): H 8.024 8.024 8.396 -0.372 RESID 62 (V): N 115.253 115.253 119.296 -4.043 RESID 62 (V): HA 3.529 3.529 3.310 0.219 RESID 62 (V): C 176.990 176.990 178.028 -1.038 RESID 62 (V): CA 65.224 65.224 66.142 -0.918 RESID 62 (V): CB 31.436 31.436 31.396 0.040 RESID 62 (V): H 7.754 7.754 7.647 0.107 RESID 63 (K): N 117.543 117.543 118.897 -1.354 RESID 63 (K): HA 4.029 4.029 3.984 0.045 RESID 63 (K): C 177.549 177.549 179.374 -1.825 RESID 63 (K): CA 58.327 58.327 58.867 -0.540 RESID 63 (K): CB 32.761 32.761 32.131 0.630 RESID 63 (K): H 7.367 7.367 7.666 -0.299 RESID 64 (E): N 116.093 116.093 116.427 -0.334 RESID 64 (E): HA 4.114 4.114 4.187 -0.073 RESID 64 (E): C 177.547 177.547 177.865 -0.318 RESID 64 (E): CA 57.505 57.505 58.313 -0.808 RESID 64 (E): CB 30.377 30.377 30.508 -0.131 RESID 64 (E): H 7.701 7.701 8.113 -0.412 RESID 65 (V): N 116.739 116.739 117.127 -0.388 RESID 65 (V): HA 3.835 3.835 3.987 -0.152 RESID 65 (V): C 176.335 176.335 176.431 -0.096 RESID 65 (V): CA 63.496 63.496 63.116 0.380 RESID 65 (V): CB 32.243 32.243 32.583 -0.340 RESID 65 (V): H 7.608 7.608 7.960 -0.352 RESID 66 (S): N 114.353 114.353 115.244 -0.891 RESID 66 (S): HA 4.230 4.230 4.362 -0.132 RESID 66 (S): C 174.345 174.345 175.355 -1.010 RESID 66 (S): CA 58.038 58.038 59.990 -1.952 RESID 66 (S): CB 63.898 63.898 63.708 0.190 RESID 66 (S): H 7.526 7.526 7.597 -0.071 RESID 67 (E): N 121.681 121.681 115.166 6.515 RESID 67 (E): HA 3.865 3.865 4.059 -0.194 RESID 67 (E): C 175.748 175.748 175.266 0.482 RESID 67 (E): CA 57.845 57.845 57.528 0.317 RESID 67 (E): CB 29.380 29.380 27.878 1.502 RESID 67 (E): H 7.966 7.966 8.222 -0.256 RESID 68 (W): N 119.264 119.264 120.448 -1.184 RESID 68 (W): HA 4.935 4.935 4.652 0.283 RESID 68 (W): CA 53.856 53.856 54.764 -0.908 RESID 68 (W): CB 30.717 30.717 29.739 0.978 RESID 68 (W): H 7.633 7.633 7.736 -0.103 RESID 69 (P): HA 4.442 4.442 4.278 0.164 RESID 69 (P): C 176.375 176.375 176.095 0.280 RESID 69 (P): CA 63.567 63.567 64.063 -0.496 RESID 69 (P): CB 31.513 31.513 31.741 -0.227 RESID 70 (T): N 114.312 114.312 116.301 -1.989 RESID 70 (T): HA 4.344 4.344 4.204 0.140 RESID 70 (T): C 172.275 172.275 173.941 -1.666 RESID 70 (T): CA 61.465 61.465 63.045 -1.580 RESID 70 (T): CB 70.433 70.433 69.415 1.018 RESID 70 (T): H 7.162 7.162 7.378 -0.216 RESID 71 (I): N 123.770 123.770 125.202 -1.432 RESID 71 (I): HA 4.502 4.502 4.558 -0.056 RESID 71 (I): C 175.106 175.106 175.220 -0.114 RESID 71 (I): CA 55.755 55.755 57.073 -1.318 RESID 71 (I): CB 40.077 40.077 39.328 0.749 RESID 71 (I): H 8.398 8.398 8.278 0.120 RESID 72 (P): HA 5.558 5.558 5.032 0.526 RESID 72 (P): C 175.507 175.507 175.957 -0.450 RESID 72 (P): CA 62.438 62.438 62.348 0.090 RESID 72 (P): CB 37.656 37.656 33.036 4.620 RESID 73 (Q): N 112.013 112.013 116.234 -4.221 RESID 73 (Q): HA 5.092 5.092 5.361 -0.269 RESID 73 (Q): C 174.559 174.559 174.733 -0.174 RESID 73 (Q): CA 55.529 55.529 55.054 0.475 RESID 73 (Q): CB 34.440 34.440 33.914 0.526 RESID 73 (Q): H 8.521 8.521 8.774 -0.253 RESID 74 (L): N 124.684 124.684 122.313 2.371 RESID 74 (L): HA 5.332 5.332 5.390 -0.058 RESID 74 (L): C 172.761 172.761 174.569 -1.808 RESID 74 (L): CA 54.555 54.555 53.966 0.589 RESID 74 (L): CB 47.043 47.043 46.245 0.798 RESID 74 (L): H 8.266 8.266 8.888 -0.622 RESID 75 (F): N 126.827 126.827 124.434 2.393 RESID 75 (F): HA 5.243 5.243 5.609 -0.366 RESID 75 (F): C 174.813 174.813 174.791 0.022 RESID 75 (F): CA 57.068 57.068 56.334 0.734 RESID 75 (F): CB 42.649 42.649 43.577 -0.928 RESID 75 (F): H 9.692 9.692 9.479 0.213 RESID 76 (I): N 118.421 118.421 121.838 -3.417 RESID 76 (I): HA 5.103 5.103 5.024 0.079 RESID 76 (I): C 176.242 176.242 176.347 -0.105 RESID 76 (I): CA 59.193 59.193 59.160 0.033 RESID 76 (I): CB 40.525 40.525 40.584 -0.059 RESID 76 (I): H 8.612 8.612 9.070 -0.458 RESID 77 (K): N 129.856 129.856 126.551 3.305 RESID 77 (K): HA 4.192 4.192 3.946 0.246 RESID 77 (K): C 175.887 175.887 176.441 -0.554 RESID 77 (K): CA 56.601 56.601 57.272 -0.671 RESID 77 (K): CB 30.599 30.599 29.499 1.100 RESID 77 (K): H 10.357 10.357 9.221 1.136 RESID 78 (A): N 114.323 114.323 116.849 -2.526 RESID 78 (A): HA 3.838 3.838 4.070 -0.232 RESID 78 (A): C 175.949 175.949 176.319 -0.370 RESID 78 (A): CA 53.518 53.518 53.681 -0.163 RESID 78 (A): CB 18.235 18.235 18.316 -0.081 RESID 78 (A): H 9.554 9.554 8.792 0.762 RESID 79 (E): N 120.498 120.498 118.649 1.849 RESID 79 (E): HA 4.764 4.764 4.797 -0.033 RESID 79 (E): C 175.200 175.200 175.114 0.086 RESID 79 (E): CA 54.771 54.771 54.103 0.668 RESID 79 (E): CB 32.002 32.002 32.692 -0.690 RESID 79 (E): H 8.219 8.219 7.828 0.391 RESID 80 (F): N 125.962 125.962 125.357 0.605 RESID 80 (F): HA 3.392 3.392 3.176 0.216 RESID 80 (F): C 175.280 175.280 174.648 0.632 RESID 80 (F): CA 58.259 58.259 58.418 -0.159 RESID 80 (F): CB 38.548 38.548 38.784 -0.236 RESID 80 (F): H 8.935 8.935 8.767 0.168 RESID 81 (V): N 128.637 128.637 126.450 2.187 RESID 81 (V): HA 3.769 3.769 3.828 -0.059 RESID 81 (V): C 174.733 174.733 175.235 -0.502 RESID 81 (V): CA 63.039 63.039 62.048 0.991 RESID 81 (V): CB 32.638 32.638 33.545 -0.907 RESID 81 (V): H 8.288 8.288 8.277 0.011 RESID 82 (G): N 100.310 100.310 104.706 -4.396 RESID 82 (G): C 172.515 172.515 172.432 0.083 RESID 82 (G): CA 45.220 45.220 44.086 1.134 RESID 82 (G): H 5.816 5.816 6.683 -0.867 RESID 83 (G): N 104.342 104.342 105.765 -1.423 RESID 83 (G): C 173.758 173.758 174.812 -1.054 RESID 83 (G): CA 43.823 43.823 43.564 0.259 RESID 83 (G): H 7.401 7.401 8.189 -0.788 RESID 84 (L): N 118.350 118.350 121.583 -3.233 RESID 84 (L): HA 3.781 3.781 4.134 -0.353 RESID 84 (L): C 178.245 178.245 178.310 -0.065 RESID 84 (L): CA 58.254 58.254 57.748 0.506 RESID 84 (L): CB 42.602 42.602 41.606 0.996 RESID 84 (L): H 8.807 8.807 8.908 -0.101 RESID 85 (D): N 118.373 118.373 117.847 0.526 RESID 85 (D): HA 4.266 4.266 4.373 -0.107 RESID 85 (D): C 178.296 178.296 178.066 0.230 RESID 85 (D): CA 57.612 57.612 57.216 0.396 RESID 85 (D): CB 39.499 39.499 40.373 -0.874 RESID 85 (D): H 8.697 8.697 8.611 0.086 RESID 86 (I): N 120.495 120.495 119.720 0.775 RESID 86 (I): HA 3.846 3.846 3.892 -0.046 RESID 86 (I): C 177.657 177.657 178.136 -0.479 RESID 86 (I): CA 62.858 62.858 63.434 -0.576 RESID 86 (I): CB 37.513 37.513 36.906 0.607 RESID 86 (I): H 7.605 7.605 7.486 0.119 RESID 87 (V): N 120.596 120.596 119.947 0.649 RESID 87 (V): HA 3.307 3.307 3.671 -0.364 RESID 87 (V): C 177.629 177.629 177.126 0.503 RESID 87 (V): CA 67.711 67.711 66.821 0.890 RESID 87 (V): CB 31.665 31.665 31.642 0.023 RESID 87 (V): H 7.934 7.934 8.294 -0.360 RESID 88 (T): N 112.971 112.971 113.165 -0.194 RESID 88 (T): HA 3.822 3.822 4.052 -0.230 RESID 88 (T): C 176.896 176.896 176.684 0.212 RESID 88 (T): CA 66.898 66.898 66.075 0.823 RESID 88 (T): CB 68.370 68.370 68.464 -0.094 RESID 88 (T): H 8.719 8.719 7.609 1.110 RESID 89 (K): N 123.633 123.633 122.562 1.071 RESID 89 (K): HA 4.149 4.149 4.182 -0.033 RESID 89 (K): C 179.648 179.648 179.184 0.464 RESID 89 (K): CA 59.626 59.626 58.483 1.143 RESID 89 (K): CB 32.088 32.088 31.525 0.563 RESID 89 (K): H 7.568 7.568 8.416 -0.848 RESID 90 (M): N 118.147 118.147 119.067 -0.920 RESID 90 (M): HA 4.333 4.333 4.138 0.195 RESID 90 (M): C 179.634 179.634 178.975 0.659 RESID 90 (M): CA 58.590 58.590 59.069 -0.479 RESID 90 (M): CB 34.033 34.033 32.426 1.607 RESID 90 (M): H 8.520 8.520 8.509 0.011 RESID 91 (L): N 124.789 124.789 121.962 2.827 RESID 91 (L): HA 4.200 4.200 3.965 0.235 RESID 91 (L): C 179.696 179.696 178.983 0.713 RESID 91 (L): CA 58.081 58.081 57.950 0.131 RESID 91 (L): CB 41.861 41.861 41.829 0.032 RESID 91 (L): H 8.792 8.792 7.991 0.801 RESID 92 (E): N 118.965 118.965 120.069 -1.104 RESID 92 (E): HA 4.017 4.017 3.989 0.028 RESID 92 (E): C 178.352 178.352 178.483 -0.131 RESID 92 (E): CA 59.078 59.078 59.270 -0.192 RESID 92 (E): CB 29.691 29.691 29.593 0.098 RESID 92 (E): H 7.999 7.999 8.579 -0.580 RESID 93 (S): N 111.381 111.381 112.827 -1.446 RESID 93 (S): HA 4.406 4.406 4.413 -0.007 RESID 93 (S): C 175.948 175.948 175.418 0.530 RESID 93 (S): CA 59.192 59.192 59.256 -0.064 RESID 93 (S): CB 64.227 64.227 63.362 0.865 RESID 93 (S): H 8.270 8.270 8.053 0.217 RESID 94 (G): N 109.172 109.172 109.886 -0.714 RESID 94 (G): C 174.906 174.906 175.242 -0.336 RESID 94 (G): CA 45.383 45.383 46.784 -1.401 RESID 94 (G): H 7.406 7.406 8.393 -0.987 RESID 95 (D): N 122.640 122.640 122.716 -0.076 RESID 95 (D): HA 4.479 4.479 4.405 0.074 RESID 95 (D): C 178.486 178.486 177.778 0.708 RESID 95 (D): CA 57.251 57.251 56.915 0.336 RESID 95 (D): CB 41.370 41.370 40.749 0.621 RESID 95 (D): H 8.337 8.337 7.733 0.604 RESID 96 (L): N 122.329 122.329 119.556 2.773 RESID 96 (L): HA 4.081 4.081 4.090 -0.009 RESID 96 (L): C 177.070 177.070 178.473 -1.403 RESID 96 (L): CA 57.960 57.960 58.286 -0.326 RESID 96 (L): CB 40.902 40.902 41.508 -0.606 RESID 96 (L): H 7.992 7.992 7.857 0.135 RESID 97 (K): N 118.159 118.159 117.730 0.429 RESID 97 (K): HA 3.921 3.921 3.961 -0.040 RESID 97 (K): C 178.245 178.245 179.222 -0.977 RESID 97 (K): CA 60.100 60.100 59.421 0.679 RESID 97 (K): CB 31.928 31.928 31.931 -0.003 RESID 97 (K): H 8.254 8.254 7.771 0.483 RESID 98 (K): N 117.677 117.677 120.272 -2.595 RESID 98 (K): HA 3.937 3.937 4.109 -0.172 RESID 98 (K): C 177.471 177.471 178.583 -1.112 RESID 98 (K): CA 59.930 59.930 58.544 1.387 RESID 98 (K): CB 32.740 32.740 32.403 0.337 RESID 98 (K): H 7.388 7.388 8.048 -0.660 RESID 99 (M): N 119.426 119.426 119.566 -0.140 RESID 99 (M): HA 4.138 4.138 4.106 0.032 RESID 99 (M): C 178.018 178.018 178.331 -0.313 RESID 99 (M): CA 59.151 59.151 59.388 -0.237 RESID 99 (M): CB 32.550 32.550 32.452 0.098 RESID 99 (M): H 7.934 7.934 8.063 -0.129 RESID 100 (L): N 118.006 118.006 118.604 -0.598 RESID 100 (L): HA 3.791 3.791 3.880 -0.089 RESID 100 (L): C 178.592 178.592 178.736 -0.144 RESID 100 (L): CA 58.602 58.602 58.181 0.421 RESID 100 (L): CB 40.700 40.700 41.217 -0.517 RESID 100 (L): H 8.131 8.131 7.674 0.457 RESID 101 (R): N 118.551 118.551 117.888 0.663 RESID 101 (R): HA 4.126 4.126 4.014 0.112 RESID 101 (R): C 181.117 181.117 178.306 2.811 RESID 101 (R): CA 59.277 59.277 58.773 0.504 RESID 101 (R): CB 29.792 29.792 29.427 0.365 RESID 101 (R): H 8.045 8.045 7.453 0.592 RESID 102 (D): N 122.544 122.544 120.602 1.942 RESID 102 (D): HA 4.405 4.405 4.466 -0.061 RESID 102 (D): C 178.405 178.405 177.984 0.421 RESID 102 (D): CA 57.302 57.302 56.643 0.659 RESID 102 (D): CB 40.313 40.313 41.074 -0.761 RESID 102 (D): H 8.828 8.828 8.200 0.628 RESID 103 (K): N 116.177 116.177 117.688 -1.511 RESID 103 (K): HA 4.396 4.396 4.396 -0.000 RESID 103 (K): C 176.282 176.282 176.231 0.051 RESID 103 (K): CA 55.324 55.324 55.107 0.217 RESID 103 (K): CB 32.715 32.715 33.026 -0.311 RESID 103 (K): H 7.847 7.847 8.086 -0.239 RESID 104 (G): N 108.597 108.597 107.248 1.349 RESID 104 (G): C 174.450 174.450 174.584 -0.134 RESID 104 (G): CA 46.323 46.323 45.289 1.034 RESID 104 (G): H 7.930 7.930 7.536 0.394 RESID 105 (I): N 123.232 123.232 119.406 3.826 RESID 105 (I): HA 4.109 4.109 4.288 -0.179 RESID 105 (I): C 175.374 175.374 175.947 -0.573 RESID 105 (I): CA 60.643 60.643 59.819 0.824 RESID 105 (I): CB 38.688 38.688 39.334 -0.646 RESID 105 (I): H 8.323 8.323 8.180 0.143 RESID 106 (T): N 123.522 123.522 121.254 2.268 RESID 106 (T): HA 4.155 4.155 4.297 -0.142 RESID 106 (T): C 173.223 173.223 173.531 -0.308 RESID 106 (T): CA 63.189 63.189 63.809 -0.620 RESID 106 (T): CB 69.242 69.242 69.276 -0.034 RESID 106 (T): H 8.521 8.521 8.463 0.058 RESID 107 (C): N 120.688 120.688 121.647 -0.959 RESID 107 (C): HA 4.867 4.867 5.202 -0.335 RESID 107 (C): C 173.798 173.798 173.403 0.395 RESID 107 (C): CA 56.552 56.552 56.262 0.290 RESID 107 (C): CB 30.462 30.462 31.593 -1.131 RESID 107 (C): H 8.247 8.247 8.024 0.223 RESID 108 (R): N 122.349 122.349 120.364 1.985 RESID 108 (R): HA 4.291 4.291 4.246 0.045 RESID 108 (R): C 175.547 175.547 176.298 -0.751 RESID 108 (R): CA 56.300 56.300 56.736 -0.436 RESID 108 (R): CB 31.276 31.276 30.751 0.525 RESID 108 (R): H 8.512 8.512 8.433 0.079 RESID 109 (D): N 121.453 121.453 119.404 2.049 RESID 109 (D): HA 4.625 4.625 4.450 0.175 RESID 109 (D): C 174.973 174.973 176.876 -1.903 RESID 109 (D): CA 54.239 54.239 55.116 -0.877 RESID 109 (D): CB 40.956 40.956 41.271 -0.315 RESID 109 (D): H 8.399 8.399 8.404 -0.005 N HA C CA CB H RESID 3 (M): -2.733 -0.074 -0.837 0.669 1.333 -0.016 RESID 4 (V): -3.947 -0.066 0.392 0.465 0.904 0.139 RESID 5 (K): 0.598 -0.499 -0.124 1.137 0.098 -0.075 RESID 6 (K): -0.683 -0.002 -1.271 -0.497 0.616 -0.024 RESID 7 (D): -2.443 -0.156 0.819 0.110 0.091 -0.664 RESID 8 (I): 0.534 -0.150 0.111 -0.289 -0.276 -0.106 RESID 9 (D): -0.487 -0.257 -0.042 0.542 0.824 -0.334 RESID 10 (D): -0.969 -0.182 0.901 0.072 -0.597 0.415 RESID 11 (T): 2.353 -0.081 -0.744 0.967 -0.438 -0.020 RESID 12 (I): 0.766 -0.131 0.093 -0.207 0.404 -0.335 RESID 13 (K): -1.761 -0.149 -0.023 1.016 0.216 0.238 RESID 14 (S): 0.513 0.017 -0.132 0.508 0.377 0.144 RESID 15 (E): 0.223 0.128 1.090 -1.222 -0.414 0.069 RESID 16 (D): 1.629 -0.400 0.819 2.410 -1.497 -0.128 RESID 17 (V): -0.890 0.074 0.294 0.466 -0.093 0.764 RESID 18 (V): -1.484 0.043 -0.339 -0.322 -0.222 -0.249 RESID 19 (T): 0.300 0.603 -1.465 -2.027 1.244 0.419 RESID 20 (F): -1.176 -0.142 -0.191 -0.375 1.116 -0.591 RESID 21 (I): -2.098 -0.092 -0.271 0.296 1.161 -0.346 RESID 22 (K): -5.514 0.033 0.341 1.029 1.664 -0.001 RESID 23 (G): 9.093 ----- -1.416 -0.051 ----- 1.618 RESID 24 (L): -2.810 0.287 0.637 -1.249 1.229 -1.250 RESID 25 (P): ----- -0.548 0.177 1.813 -0.584 ----- RESID 26 (E): -5.082 -0.016 -0.086 -0.489 -0.769 0.458 RESID 27 (A): -0.702 -0.077 -2.452 0.983 -0.333 0.505 RESID 28 (P): ----- 0.120 2.153 0.292 -0.442 ----- RESID 29 (M): -0.370 0.245 -1.186 -2.685 -0.325 0.168 RESID 30 (C): -2.061 0.168 0.910 0.992 2.467 -0.196 RESID 31 (A): ----- 0.178 1.499 -0.478 1.014 ----- RESID 32 (Y): 5.105 0.018 0.226 -0.521 -0.566 0.664 RESID 33 (S): 9.672 -0.200 -1.326 1.944 0.149 2.351 RESID 34 (K): -1.631 -0.152 -1.438 0.868 -0.162 0.035 RESID 35 (R): -1.766 0.043 -0.821 0.792 0.116 -0.661 RESID 36 (M): -0.295 -0.159 -1.547 0.175 -0.579 -0.171 RESID 37 (I): -0.190 -0.042 0.039 -1.609 -0.932 0.236 RESID 38 (D): -0.066 -0.106 2.108 0.643 -0.886 0.368 RESID 39 (V): 2.555 -0.265 -0.402 1.375 -0.542 0.255 RESID 40 (L): -1.534 -0.173 0.703 0.091 -0.483 0.110 RESID 41 (E): -2.819 0.138 1.658 -0.727 -0.174 0.150 RESID 42 (A): 3.815 -0.020 1.260 0.609 -0.707 0.409 RESID 43 (L): 0.249 -0.163 0.386 1.341 1.496 -0.058 RESID 44 (G): 1.082 ----- 0.109 0.820 ----- 0.087 RESID 45 (L): -1.554 -0.145 0.025 0.354 -0.060 -0.444 RESID 46 (E): -0.239 0.098 0.842 -0.109 -0.167 -0.466 RESID 47 (Y): -0.059 0.020 -1.006 0.309 0.810 0.079 RESID 48 (T): -0.639 -0.224 -1.061 0.851 0.304 0.080 RESID 49 (S): 0.703 0.507 0.421 -1.188 1.981 0.059 RESID 50 (F): 0.191 0.050 -0.460 0.505 1.532 -0.439 RESID 51 (D): -4.156 -0.135 0.861 -0.093 0.897 -0.400 RESID 52 (V): 0.558 0.022 0.313 -1.006 -0.096 1.036 RESID 53 (L): -0.706 -0.131 1.708 -0.040 -0.420 0.963 RESID 54 (A): -0.607 -0.242 0.803 0.727 -0.877 -0.295 RESID 55 (H): -3.099 0.311 1.158 -0.432 0.939 -1.021 RESID 56 (P): ----- 0.064 ----- 0.038 -0.419 ----- RESID 57 (V): ----- 0.295 -0.460 -0.724 -0.389 2.037 RESID 58 (V): 1.403 -0.175 -0.641 -0.432 0.143 -0.166 RESID 59 (R): -0.818 -0.181 0.038 0.542 0.488 -0.094 RESID 60 (S): -4.761 0.056 -0.327 -0.856 -0.561 -0.307 RESID 61 (Y): 0.497 -0.136 0.587 0.162 0.738 -0.372 RESID 62 (V): -4.043 0.219 -1.038 -0.918 0.040 0.107 RESID 63 (K): -1.354 0.045 -1.825 -0.540 0.630 -0.299 RESID 64 (E): -0.334 -0.073 -0.318 -0.808 -0.131 -0.412 RESID 65 (V): -0.388 -0.152 -0.096 0.380 -0.340 -0.352 RESID 66 (S): -0.891 -0.132 -1.010 -1.952 0.190 -0.071 RESID 67 (E): 6.515 -0.194 0.482 0.317 1.502 -0.256 RESID 68 (W): -1.184 0.283 ----- -0.908 0.978 -0.103 RESID 69 (P): ----- 0.164 0.280 -0.496 -0.227 ----- RESID 70 (T): -1.989 0.140 -1.666 -1.580 1.018 -0.216 RESID 71 (I): -1.432 -0.056 -0.114 -1.318 0.749 0.120 RESID 72 (P): ----- 0.526 -0.450 0.090 4.620 ----- RESID 73 (Q): -4.221 -0.269 -0.174 0.475 0.526 -0.253 RESID 74 (L): 2.371 -0.058 -1.808 0.589 0.798 -0.622 RESID 75 (F): 2.393 -0.366 0.022 0.734 -0.928 0.213 RESID 76 (I): -3.417 0.079 -0.105 0.033 -0.059 -0.458 RESID 77 (K): 3.305 0.246 -0.554 -0.671 1.100 1.136 RESID 78 (A): -2.526 -0.232 -0.370 -0.163 -0.081 0.762 RESID 79 (E): 1.849 -0.033 0.086 0.668 -0.690 0.391 RESID 80 (F): 0.605 0.216 0.632 -0.159 -0.236 0.168 RESID 81 (V): 2.187 -0.059 -0.502 0.991 -0.907 0.011 RESID 82 (G): -4.396 ----- 0.083 1.134 ----- -0.867 RESID 83 (G): -1.423 ----- -1.054 0.259 ----- -0.788 RESID 84 (L): -3.233 -0.353 -0.065 0.506 0.996 -0.101 RESID 85 (D): 0.526 -0.107 0.230 0.396 -0.874 0.086 RESID 86 (I): 0.775 -0.046 -0.479 -0.576 0.607 0.119 RESID 87 (V): 0.649 -0.364 0.503 0.890 0.023 -0.360 RESID 88 (T): -0.194 -0.230 0.212 0.823 -0.094 1.110 RESID 89 (K): 1.071 -0.033 0.464 1.143 0.563 -0.848 RESID 90 (M): -0.920 0.195 0.659 -0.479 1.607 0.011 RESID 91 (L): 2.827 0.235 0.713 0.131 0.032 0.801 RESID 92 (E): -1.104 0.028 -0.131 -0.192 0.098 -0.580 RESID 93 (S): -1.446 -0.007 0.530 -0.064 0.865 0.217 RESID 94 (G): -0.714 ----- -0.336 -1.401 ----- -0.987 RESID 95 (D): -0.076 0.074 0.708 0.336 0.621 0.604 RESID 96 (L): 2.773 -0.009 -1.403 -0.326 -0.606 0.135 RESID 97 (K): 0.429 -0.040 -0.977 0.679 -0.003 0.483 RESID 98 (K): -2.595 -0.172 -1.112 1.387 0.337 -0.660 RESID 99 (M): -0.140 0.032 -0.313 -0.237 0.098 -0.129 RESID 100 (L): -0.598 -0.089 -0.144 0.421 -0.517 0.457 RESID 101 (R): 0.663 0.112 2.811 0.504 0.365 0.592 RESID 102 (D): 1.942 -0.061 0.421 0.659 -0.761 0.628 RESID 103 (K): -1.511 -0.000 0.051 0.217 -0.311 -0.239 RESID 104 (G): 1.349 ----- -0.134 1.034 ----- 0.394 RESID 105 (I): 3.826 -0.179 -0.573 0.824 -0.646 0.143 RESID 106 (T): 2.268 -0.142 -0.308 -0.620 -0.034 0.058 RESID 107 (C): -0.959 -0.335 0.395 0.290 -1.131 0.223 RESID 108 (R): 1.985 0.045 -0.751 -0.436 0.525 0.079 RESID 109 (D): 2.049 0.175 -1.903 -0.877 -0.315 -0.005 DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 100 Average Difference: 0.170 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 114 Average Difference: 0.003 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 106 Average Difference: 0.067 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 108 Average Difference: -0.090 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 102 Average Difference: -0.197 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 101 Average Difference: -0.050 +/- 0.575 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.545 -0.133 RESID 2 (A): C 177.283 177.283 175.568 1.715 RESID 2 (A): CA 52.284 52.284 52.001 0.283 RESID 2 (A): CB 19.504 19.504 20.504 -1.000 RESID 3 (M): N 121.052 121.052 123.722 -2.670 RESID 3 (M): HA 4.458 4.458 4.682 -0.224 RESID 3 (M): C 175.185 175.185 175.943 -0.758 RESID 3 (M): CA 56.001 56.001 55.800 0.201 RESID 3 (M): CB 34.282 34.282 33.203 1.079 RESID 3 (M): H 8.313 8.313 8.602 -0.289 RESID 4 (V): N 116.976 116.976 120.271 -3.295 RESID 4 (V): HA 4.642 4.642 4.689 -0.047 RESID 4 (V): C 176.976 176.976 176.429 0.547 RESID 4 (V): CA 59.752 59.752 59.718 0.034 RESID 4 (V): CB 34.878 34.878 34.501 0.377 RESID 4 (V): H 8.432 8.432 8.573 -0.141 RESID 5 (K): N 123.795 123.795 122.828 0.967 RESID 5 (K): HA 3.586 3.586 4.081 -0.495 RESID 5 (K): C 178.205 178.205 178.135 0.070 RESID 5 (K): CA 61.062 61.062 59.824 1.238 RESID 5 (K): CB 32.223 32.223 32.153 0.070 RESID 5 (K): H 8.725 8.725 8.756 -0.031 RESID 6 (K): N 117.559 117.559 118.656 -1.097 RESID 6 (K): HA 4.074 4.074 4.091 -0.017 RESID 6 (K): C 176.976 176.976 178.392 -1.416 RESID 6 (K): CA 59.019 59.019 59.215 -0.196 RESID 6 (K): CB 32.658 32.658 32.114 0.544 RESID 6 (K): H 8.395 8.395 8.402 -0.007 RESID 7 (D): N 116.710 116.710 119.885 -3.175 RESID 7 (D): HA 4.364 4.364 4.399 -0.035 RESID 7 (D): C 179.180 179.180 178.566 0.614 RESID 7 (D): CA 57.410 57.410 57.678 -0.268 RESID 7 (D): CB 40.875 40.875 40.481 0.394 RESID 7 (D): H 7.415 7.415 8.021 -0.606 RESID 8 (I): N 120.990 120.990 120.022 0.968 RESID 8 (I): HA 3.277 3.277 3.474 -0.197 RESID 8 (I): C 177.537 177.537 177.744 -0.207 RESID 8 (I): CA 64.560 64.560 64.697 -0.137 RESID 8 (I): CB 37.069 37.069 37.263 -0.194 RESID 8 (I): H 7.302 7.302 7.312 -0.010 RESID 9 (D): N 120.214 120.214 120.450 -0.236 RESID 9 (D): HA 4.207 4.207 4.451 -0.244 RESID 9 (D): C 178.564 178.564 178.547 0.017 RESID 9 (D): CA 58.008 58.008 57.291 0.716 RESID 9 (D): CB 41.882 41.882 41.010 0.872 RESID 9 (D): H 7.884 7.884 7.950 -0.066 RESID 10 (D): N 117.314 117.314 118.882 -1.568 RESID 10 (D): HA 4.324 4.324 4.516 -0.192 RESID 10 (D): C 179.340 179.340 178.269 1.071 RESID 10 (D): CA 57.186 57.186 56.804 0.382 RESID 10 (D): CB 39.913 39.913 41.112 -1.200 RESID 10 (D): H 8.856 8.856 8.243 0.613 RESID 11 (T): N 119.032 119.032 117.121 1.911 RESID 11 (T): HA 4.061 4.061 3.964 0.097 RESID 11 (T): C 175.574 175.574 176.449 -0.875 RESID 11 (T): CA 67.210 67.210 67.365 -0.155 RESID 11 (T): CB 68.319 68.319 68.963 -0.644 RESID 11 (T): H 7.670 7.670 7.940 -0.270 RESID 12 (I): N 122.228 122.228 120.952 1.276 RESID 12 (I): HA 3.639 3.639 3.701 -0.062 RESID 12 (I): C 177.455 177.455 177.513 -0.058 RESID 12 (I): CA 64.909 64.909 64.867 0.042 RESID 12 (I): CB 37.578 37.578 37.667 -0.089 RESID 12 (I): H 8.303 8.303 8.337 -0.034 RESID 13 (K): N 114.462 114.462 117.880 -3.418 RESID 13 (K): HA 4.134 4.134 4.175 -0.041 RESID 13 (K): C 177.547 177.547 177.573 -0.026 RESID 13 (K): CA 58.400 58.400 58.578 -0.178 RESID 13 (K): CB 33.006 33.006 32.742 0.264 RESID 13 (K): H 7.709 7.709 7.548 0.162 RESID 14 (S): N 112.642 112.642 111.705 0.937 RESID 14 (S): HA 4.551 4.551 4.583 -0.032 RESID 14 (S): C 174.532 174.532 174.827 -0.295 RESID 14 (S): CA 59.744 59.744 58.803 0.941 RESID 14 (S): CB 65.009 65.009 64.681 0.327 RESID 14 (S): H 7.749 7.749 7.709 0.040 RESID 15 (E): N 121.266 121.266 122.179 -0.913 RESID 15 (E): HA 4.564 4.564 4.377 0.187 RESID 15 (E): C 176.789 176.789 176.168 0.621 RESID 15 (E): CA 54.445 54.445 56.137 -1.692 RESID 15 (E): CB 30.326 30.326 30.390 -0.064 RESID 15 (E): H 8.101 8.101 7.801 0.300 RESID 16 (D): N 122.253 122.253 119.715 2.538 RESID 16 (D): HA 4.340 4.340 4.827 -0.487 RESID 16 (D): C 176.469 176.469 175.482 0.987 RESID 16 (D): CA 58.759 58.759 56.203 2.557 RESID 16 (D): CB 40.818 40.818 42.232 -1.414 RESID 16 (D): H 8.685 8.685 8.954 -0.269 RESID 17 (V): N 118.536 118.536 118.528 0.008 RESID 17 (V): HA 4.915 4.915 4.910 0.005 RESID 17 (V): C 174.452 174.452 174.149 0.303 RESID 17 (V): CA 61.903 61.903 61.639 0.264 RESID 17 (V): CB 34.377 34.377 35.075 -0.698 RESID 17 (V): H 8.547 8.547 7.828 0.719 RESID 18 (V): N 125.917 125.917 127.181 -1.264 RESID 18 (V): HA 5.255 5.255 5.256 -0.001 RESID 18 (V): C 174.158 174.158 174.539 -0.381 RESID 18 (V): CA 60.102 60.102 60.676 -0.574 RESID 18 (V): CB 36.055 36.055 35.919 0.136 RESID 18 (V): H 8.755 8.755 9.025 -0.270 RESID 19 (T): N 120.107 120.107 119.266 0.841 RESID 19 (T): HA 5.795 5.795 5.360 0.435 RESID 19 (T): C 171.126 171.126 172.808 -1.682 RESID 19 (T): CA 58.118 58.118 59.485 -1.367 RESID 19 (T): CB 72.547 72.547 71.431 1.116 RESID 19 (T): H 8.938 8.938 8.749 0.189 RESID 20 (F): N 125.287 125.287 124.492 0.795 RESID 20 (F): HA 5.504 5.504 5.599 -0.095 RESID 20 (F): C 175.200 175.200 175.288 -0.088 RESID 20 (F): CA 56.498 56.498 56.944 -0.446 RESID 20 (F): CB 41.661 41.661 41.063 0.598 RESID 20 (F): H 8.230 8.230 8.794 -0.564 RESID 21 (I): N 114.660 114.660 116.530 -1.870 RESID 21 (I): HA 4.812 4.812 4.877 -0.065 RESID 21 (I): C 173.918 173.918 173.909 0.009 RESID 21 (I): CA 59.363 59.363 59.073 0.290 RESID 21 (I): CB 43.820 43.820 42.635 1.185 RESID 21 (I): H 9.042 9.042 9.492 -0.450 RESID 22 (K): N 117.197 117.197 123.272 -6.075 RESID 22 (K): HA 4.603 4.603 4.786 -0.183 RESID 22 (K): C 175.935 175.935 175.716 0.219 RESID 22 (K): CA 56.698 56.698 54.859 1.839 RESID 22 (K): CB 33.193 33.193 32.379 0.814 RESID 22 (K): H 8.581 8.581 8.498 0.083 RESID 23 (G): N 117.108 117.108 109.254 7.854 RESID 23 (G): C 170.793 170.793 172.429 -1.636 RESID 23 (G): CA 44.637 44.637 44.875 -0.238 RESID 23 (G): H 9.178 9.178 8.070 1.108 RESID 24 (L): N 117.859 117.859 121.308 -3.449 RESID 24 (L): HA 4.860 4.860 4.645 0.215 RESID 24 (L): C 176.709 176.709 176.187 0.522 RESID 24 (L): CA 51.950 51.950 53.355 -1.405 RESID 24 (L): CB 43.008 43.008 41.374 1.634 RESID 24 (L): H 7.162 7.162 8.067 -0.905 RESID 25 (P): HA 3.953 3.953 4.486 -0.533 RESID 25 (P): C 177.190 177.190 177.596 -0.406 RESID 25 (P): CA 66.322 66.322 64.923 1.399 RESID 25 (P): CB 31.724 31.724 32.276 -0.552 RESID 26 (E): N 111.260 111.260 117.072 -5.812 RESID 26 (E): HA 4.205 4.205 4.239 -0.034 RESID 26 (E): C 176.429 176.429 176.415 0.014 RESID 26 (E): CA 56.743 56.743 57.382 -0.639 RESID 26 (E): CB 28.698 28.698 29.313 -0.615 RESID 26 (E): H 8.807 8.807 8.315 0.492 RESID 27 (A): N 122.547 122.547 123.213 -0.666 RESID 27 (A): HA 4.587 4.587 4.606 -0.019 RESID 27 (A): C 172.342 172.342 175.060 -2.718 RESID 27 (A): CA 50.884 50.884 50.165 0.719 RESID 27 (A): CB 18.695 18.695 18.741 -0.046 RESID 27 (A): H 7.856 7.856 7.741 0.115 RESID 28 (P): HA 4.642 4.642 4.543 0.099 RESID 28 (P): C 178.512 178.512 176.460 2.052 RESID 28 (P): CA 63.106 63.106 62.767 0.339 RESID 28 (P): CB 32.065 32.065 32.675 -0.610 RESID 29 (M): N 119.426 119.426 119.309 0.117 RESID 29 (M): HA 4.758 4.758 4.499 0.259 RESID 29 (M): C 175.374 175.374 176.369 -0.995 RESID 29 (M): CA 54.594 54.594 56.747 -2.153 RESID 29 (M): CB 33.036 33.036 32.864 0.172 RESID 29 (M): H 8.828 8.828 8.654 0.174 RESID 30 (C): N 116.089 116.089 118.007 -1.918 RESID 30 (C): HA 4.852 4.852 4.610 0.242 RESID 30 (C): C 176.028 176.028 174.571 1.457 RESID 30 (C): CA 58.725 58.725 58.093 0.632 RESID 30 (C): CB 33.259 33.259 31.343 1.916 RESID 30 (C): H 7.455 7.455 7.610 -0.155 RESID 31 (A): HA 4.080 4.080 3.966 0.114 RESID 31 (A): C 180.222 180.222 178.686 1.536 RESID 31 (A): CA 54.694 54.694 54.944 -0.251 RESID 31 (A): CB 18.681 18.681 18.296 0.385 RESID 32 (Y): N 121.972 121.972 116.940 5.032 RESID 32 (Y): HA 4.333 4.333 4.208 0.125 RESID 32 (Y): C 178.673 178.673 178.230 0.443 RESID 32 (Y): CA 59.929 59.929 61.441 -1.512 RESID 32 (Y): CB 37.037 37.037 37.609 -0.572 RESID 32 (Y): H 8.846 8.846 8.196 0.650 RESID 33 (S): N 125.375 125.375 115.095 10.280 RESID 33 (S): HA 4.013 4.013 4.181 -0.168 RESID 33 (S): C 174.906 174.906 176.318 -1.412 RESID 33 (S): CA 64.417 64.417 62.716 1.701 RESID 33 (S): CB 62.687 62.687 62.560 0.127 RESID 33 (S): H 10.272 10.272 8.097 2.175 RESID 34 (K): N 121.216 121.216 122.541 -1.325 RESID 34 (K): HA 3.853 3.853 4.006 -0.153 RESID 34 (K): C 177.083 177.083 178.694 -1.611 RESID 34 (K): CA 59.663 59.663 59.020 0.643 RESID 34 (K): CB 32.150 32.150 32.297 -0.147 RESID 34 (K): H 8.024 8.024 7.954 0.070 RESID 35 (R): N 117.269 117.269 119.211 -1.942 RESID 35 (R): HA 4.149 4.149 4.106 0.043 RESID 35 (R): C 178.058 178.058 179.037 -0.979 RESID 35 (R): CA 58.976 58.976 58.310 0.666 RESID 35 (R): CB 29.712 29.712 29.840 -0.128 RESID 35 (R): H 7.559 7.559 8.156 -0.597 RESID 36 (M): N 117.954 117.954 119.724 -1.770 RESID 36 (M): HA 4.068 4.068 4.127 -0.059 RESID 36 (M): C 176.963 176.963 177.595 -0.632 RESID 36 (M): CA 58.195 58.195 59.413 -1.218 RESID 36 (M): CB 31.742 31.742 32.878 -1.136 RESID 36 (M): H 8.027 8.027 8.082 -0.055 RESID 37 (I): N 118.650 118.650 119.684 -1.034 RESID 37 (I): HA 3.520 3.520 3.463 0.057 RESID 37 (I): C 177.631 177.631 177.984 -0.353 RESID 37 (I): CA 61.873 61.873 64.161 -2.288 RESID 37 (I): CB 35.172 35.172 36.513 -1.341 RESID 37 (I): H 7.825 7.825 7.718 0.107 RESID 38 (D): N 119.229 119.229 119.685 -0.456 RESID 38 (D): HA 4.330 4.330 4.357 -0.027 RESID 38 (D): C 180.208 180.208 178.733 1.475 RESID 38 (D): CA 57.530 57.530 57.757 -0.227 RESID 38 (D): CB 39.970 39.970 40.722 -0.752 RESID 38 (D): H 8.629 8.629 8.314 0.315 RESID 39 (V): N 121.475 121.475 120.316 1.159 RESID 39 (V): HA 3.575 3.575 3.692 -0.117 RESID 39 (V): C 177.056 177.056 177.733 -0.677 RESID 39 (V): CA 66.810 66.810 66.147 0.663 RESID 39 (V): CB 31.495 31.495 31.816 -0.321 RESID 39 (V): H 7.879 7.879 7.409 0.470 RESID 40 (L): N 118.145 118.145 119.230 -1.085 RESID 40 (L): HA 3.774 3.774 3.928 -0.154 RESID 40 (L): C 179.794 179.794 179.092 0.702 RESID 40 (L): CA 58.164 58.164 58.121 0.043 RESID 40 (L): CB 40.597 40.597 40.857 -0.260 RESID 40 (L): H 7.574 7.574 7.523 0.051 RESID 41 (E): N 116.305 116.305 118.366 -2.061 RESID 41 (E): HA 4.297 4.297 4.298 -0.001 RESID 41 (E): C 181.117 181.117 179.288 1.829 RESID 41 (E): CA 58.552 58.552 58.596 -0.044 RESID 41 (E): CB 29.121 29.121 29.622 -0.501 RESID 41 (E): H 8.871 8.871 8.680 0.191 RESID 42 (A): N 124.797 124.797 122.463 2.334 RESID 42 (A): HA 4.165 4.165 4.174 -0.009 RESID 42 (A): C 180.275 180.275 179.526 0.749 RESID 42 (A): CA 54.980 54.980 54.456 0.524 RESID 42 (A): CB 17.659 17.659 18.805 -1.146 RESID 42 (A): H 8.285 8.285 8.026 0.259 RESID 43 (L): N 115.767 115.767 116.359 -0.592 RESID 43 (L): HA 4.249 4.249 4.184 0.065 RESID 43 (L): C 177.177 177.177 177.376 -0.199 RESID 43 (L): CA 55.406 55.406 55.095 0.311 RESID 43 (L): CB 43.483 43.483 42.097 1.386 RESID 43 (L): H 7.528 7.528 7.776 -0.248 RESID 44 (G): N 108.593 108.593 107.139 1.454 RESID 44 (G): C 175.011 175.011 174.119 0.892 RESID 44 (G): CA 46.341 46.341 45.171 1.170 RESID 44 (G): H 7.927 7.927 7.482 0.445 RESID 45 (L): N 117.269 117.269 118.936 -1.667 RESID 45 (L): HA 4.452 4.452 4.864 -0.412 RESID 45 (L): C 176.976 176.976 176.651 0.325 RESID 45 (L): CA 54.400 54.400 53.258 1.142 RESID 45 (L): CB 42.716 42.716 43.233 -0.517 RESID 45 (L): H 7.482 7.482 8.421 -0.939 RESID 46 (E): N 121.177 121.177 122.684 -1.507 RESID 46 (E): HA 4.463 4.463 4.281 0.182 RESID 46 (E): C 176.135 176.135 175.310 0.825 RESID 46 (E): CA 55.524 55.524 56.039 -0.515 RESID 46 (E): CB 30.233 30.233 29.436 0.797 RESID 46 (E): H 8.250 8.250 8.668 -0.418 RESID 47 (Y): N 119.617 119.617 120.373 -0.756 RESID 47 (Y): HA 5.298 5.298 5.256 0.042 RESID 47 (Y): C 173.798 173.798 174.580 -0.782 RESID 47 (Y): CA 55.824 55.824 55.349 0.475 RESID 47 (Y): CB 41.071 41.071 40.252 0.819 RESID 47 (Y): H 7.874 7.874 7.685 0.189 RESID 48 (T): N 117.577 117.577 118.094 -0.517 RESID 48 (T): HA 4.266 4.266 4.521 -0.255 RESID 48 (T): C 171.941 171.941 173.032 -1.091 RESID 48 (T): CA 62.299 62.299 61.642 0.656 RESID 48 (T): CB 70.899 70.899 70.677 0.222 RESID 48 (T): H 8.549 8.549 8.484 0.065 RESID 49 (S): N 121.488 121.488 121.189 0.299 RESID 49 (S): HA 5.516 5.516 5.102 0.414 RESID 49 (S): C 173.691 173.691 173.466 0.225 RESID 49 (S): CA 55.758 55.758 56.904 -1.146 RESID 49 (S): CB 66.386 66.386 64.574 1.812 RESID 49 (S): H 8.536 8.536 8.440 0.096 RESID 50 (F): N 124.791 124.791 124.984 -0.193 RESID 50 (F): HA 4.715 4.715 4.608 0.107 RESID 50 (F): C 173.608 173.608 174.169 -0.561 RESID 50 (F): CA 57.339 57.339 57.276 0.063 RESID 50 (F): CB 43.529 43.529 41.787 1.742 RESID 50 (F): H 8.627 8.627 9.086 -0.459 RESID 51 (D): N 120.606 120.606 123.167 -2.561 RESID 51 (D): HA 5.370 5.370 5.398 -0.028 RESID 51 (D): C 178.779 178.779 178.078 0.701 RESID 51 (D): CA 52.234 52.234 51.779 0.455 RESID 51 (D): CB 42.175 42.175 42.190 -0.015 RESID 51 (D): H 8.415 8.415 8.760 -0.345 RESID 52 (V): N 119.623 119.623 123.154 -3.531 RESID 52 (V): HA 4.106 4.106 4.006 0.100 RESID 52 (V): C 176.682 176.682 176.101 0.581 RESID 52 (V): CA 63.327 63.327 64.791 -1.464 RESID 52 (V): CB 31.774 31.774 31.515 0.259 RESID 52 (V): H 9.307 9.307 8.726 0.581 RESID 53 (L): N 118.392 118.392 119.009 -0.617 RESID 53 (L): HA 4.258 4.258 4.345 -0.087 RESID 53 (L): C 179.153 179.153 177.771 1.382 RESID 53 (L): CA 55.763 55.763 55.861 -0.097 RESID 53 (L): CB 41.035 41.035 41.285 -0.250 RESID 53 (L): H 9.008 9.008 8.450 0.558 RESID 54 (A): N 119.577 119.577 121.090 -1.513 RESID 54 (A): HA 4.240 4.240 4.365 -0.125 RESID 54 (A): C 177.657 177.657 176.914 0.743 RESID 54 (A): CA 53.388 53.388 52.491 0.897 RESID 54 (A): CB 20.119 20.119 20.577 -0.458 RESID 54 (A): H 7.304 7.304 7.453 -0.149 RESID 55 (H): N 114.383 114.383 116.454 -2.071 RESID 55 (H): HA 5.124 5.124 4.800 0.324 RESID 55 (H): C 174.238 174.238 173.057 1.181 RESID 55 (H): CA 54.094 54.094 54.970 -0.876 RESID 55 (H): CB 33.789 33.789 31.997 1.792 RESID 55 (H): H 6.894 6.894 7.742 -0.848 RESID 56 (P): HA 4.326 4.326 4.244 0.082 RESID 56 (P): CA 65.262 65.262 65.556 -0.294 RESID 56 (P): CB 32.041 32.041 32.438 -0.397 RESID 57 (V): HA 3.987 3.987 3.623 0.364 RESID 57 (V): C 177.804 177.804 177.869 -0.065 RESID 57 (V): CA 65.327 65.327 66.337 -1.010 RESID 57 (V): CB 31.221 31.221 31.765 -0.544 RESID 57 (V): H 9.778 9.778 7.949 1.829 RESID 58 (V): N 120.641 120.641 118.945 1.696 RESID 58 (V): HA 3.532 3.532 3.799 -0.267 RESID 58 (V): C 177.270 177.270 177.635 -0.365 RESID 58 (V): CA 65.910 65.910 66.864 -0.954 RESID 58 (V): CB 31.422 31.422 31.284 0.138 RESID 58 (V): H 7.540 7.540 7.888 -0.348 RESID 59 (R): N 118.263 118.263 118.324 -0.061 RESID 59 (R): HA 3.914 3.914 4.192 -0.278 RESID 59 (R): C 178.579 178.579 178.683 -0.104 RESID 59 (R): CA 59.979 59.979 58.954 1.025 RESID 59 (R): CB 29.952 29.952 29.532 0.420 RESID 59 (R): H 7.536 7.536 7.773 -0.237 RESID 60 (S): N 113.091 113.091 116.808 -3.717 RESID 60 (S): HA 4.161 4.161 4.204 -0.043 RESID 60 (S): C 175.761 175.761 176.069 -0.308 RESID 60 (S): CA 61.435 61.435 61.940 -0.505 RESID 60 (S): CB 62.721 62.721 63.260 -0.539 RESID 60 (S): H 8.204 8.204 8.434 -0.230 RESID 61 (Y): N 123.436 123.436 123.082 0.354 RESID 61 (Y): HA 3.882 3.882 4.101 -0.219 RESID 61 (Y): C 177.731 177.731 177.564 0.167 RESID 61 (Y): CA 62.028 62.028 61.951 0.077 RESID 61 (Y): CB 39.155 39.155 38.436 0.719 RESID 61 (Y): H 8.024 8.024 8.275 -0.251 RESID 62 (V): N 115.253 115.253 115.001 0.252 RESID 62 (V): HA 3.529 3.529 3.557 -0.028 RESID 62 (V): C 176.990 176.990 177.721 -0.731 RESID 62 (V): CA 65.224 65.224 65.613 -0.389 RESID 62 (V): CB 31.436 31.436 30.488 0.948 RESID 62 (V): H 7.754 7.754 7.501 0.253 RESID 63 (K): N 117.543 117.543 120.891 -3.348 RESID 63 (K): HA 4.029 4.029 4.046 -0.017 RESID 63 (K): C 177.549 177.549 179.317 -1.768 RESID 63 (K): CA 58.327 58.327 59.383 -1.056 RESID 63 (K): CB 32.761 32.761 32.342 0.419 RESID 63 (K): H 7.367 7.367 7.367 0.000 RESID 64 (E): N 116.093 116.093 116.680 -0.587 RESID 64 (E): HA 4.114 4.114 4.255 -0.141 RESID 64 (E): C 177.547 177.547 178.318 -0.771 RESID 64 (E): CA 57.505 57.505 58.687 -1.182 RESID 64 (E): CB 30.377 30.377 30.628 -0.251 RESID 64 (E): H 7.701 7.701 8.235 -0.534 RESID 65 (V): N 116.739 116.739 118.419 -1.680 RESID 65 (V): HA 3.835 3.835 3.905 -0.070 RESID 65 (V): C 176.335 176.335 177.281 -0.946 RESID 65 (V): CA 63.496 63.496 63.813 -0.317 RESID 65 (V): CB 32.243 32.243 32.366 -0.123 RESID 65 (V): H 7.608 7.608 7.790 -0.182 RESID 66 (S): N 114.353 114.353 115.903 -1.550 RESID 66 (S): HA 4.230 4.230 4.346 -0.116 RESID 66 (S): C 174.345 174.345 175.441 -1.096 RESID 66 (S): CA 58.038 58.038 60.339 -2.301 RESID 66 (S): CB 63.898 63.898 63.709 0.189 RESID 66 (S): H 7.526 7.526 7.906 -0.380 RESID 67 (E): N 121.681 121.681 114.050 7.631 RESID 67 (E): HA 3.865 3.865 4.020 -0.155 RESID 67 (E): C 175.748 175.748 175.522 0.226 RESID 67 (E): CA 57.845 57.845 57.575 0.270 RESID 67 (E): CB 29.380 29.380 27.736 1.644 RESID 67 (E): H 7.966 7.966 8.156 -0.190 RESID 68 (W): N 119.264 119.264 121.583 -2.319 RESID 68 (W): HA 4.935 4.935 4.597 0.338 RESID 68 (W): CA 53.856 53.856 55.185 -1.329 RESID 68 (W): CB 30.717 30.717 29.718 0.999 RESID 68 (W): H 7.633 7.633 7.416 0.217 RESID 69 (P): HA 4.442 4.442 4.277 0.165 RESID 69 (P): C 176.375 176.375 176.165 0.210 RESID 69 (P): CA 63.567 63.567 63.953 -0.386 RESID 69 (P): CB 31.513 31.513 31.716 -0.203 RESID 70 (T): N 114.312 114.312 116.321 -2.009 RESID 70 (T): HA 4.344 4.344 4.290 0.054 RESID 70 (T): C 172.275 172.275 174.013 -1.738 RESID 70 (T): CA 61.465 61.465 62.855 -1.389 RESID 70 (T): CB 70.433 70.433 69.510 0.923 RESID 70 (T): H 7.162 7.162 7.572 -0.410 RESID 71 (I): N 123.770 123.770 126.182 -2.412 RESID 71 (I): HA 4.502 4.502 4.501 0.001 RESID 71 (I): C 175.106 175.106 175.269 -0.163 RESID 71 (I): CA 55.755 55.755 56.851 -1.096 RESID 71 (I): CB 40.077 40.077 38.484 1.593 RESID 71 (I): H 8.398 8.398 8.345 0.053 RESID 72 (P): HA 5.558 5.558 5.061 0.497 RESID 72 (P): C 175.507 175.507 175.704 -0.197 RESID 72 (P): CA 62.438 62.438 62.522 -0.084 RESID 72 (P): CB 37.656 37.656 33.195 4.461 RESID 73 (Q): N 112.013 112.013 116.923 -4.910 RESID 73 (Q): HA 5.092 5.092 5.309 -0.217 RESID 73 (Q): C 174.559 174.559 174.155 0.404 RESID 73 (Q): CA 55.529 55.529 54.330 1.199 RESID 73 (Q): CB 34.440 34.440 33.416 1.024 RESID 73 (Q): H 8.521 8.521 8.633 -0.112 RESID 74 (L): N 124.684 124.684 121.681 3.003 RESID 74 (L): HA 5.332 5.332 5.313 0.019 RESID 74 (L): C 172.761 172.761 174.435 -1.674 RESID 74 (L): CA 54.555 54.555 53.894 0.661 RESID 74 (L): CB 47.043 47.043 46.534 0.509 RESID 74 (L): H 8.266 8.266 8.697 -0.431 RESID 75 (F): N 126.827 126.827 123.889 2.938 RESID 75 (F): HA 5.243 5.243 5.581 -0.338 RESID 75 (F): C 174.813 174.813 174.740 0.073 RESID 75 (F): CA 57.068 57.068 56.339 0.729 RESID 75 (F): CB 42.649 42.649 43.452 -0.803 RESID 75 (F): H 9.692 9.692 9.385 0.307 RESID 76 (I): N 118.421 118.421 122.071 -3.650 RESID 76 (I): HA 5.103 5.103 5.039 0.064 RESID 76 (I): C 176.242 176.242 176.355 -0.113 RESID 76 (I): CA 59.193 59.193 59.036 0.157 RESID 76 (I): CB 40.525 40.525 40.432 0.093 RESID 76 (I): H 8.612 8.612 9.225 -0.613 RESID 77 (K): N 129.856 129.856 126.224 3.632 RESID 77 (K): HA 4.192 4.192 3.915 0.277 RESID 77 (K): C 175.887 175.887 176.285 -0.398 RESID 77 (K): CA 56.601 56.601 57.195 -0.594 RESID 77 (K): CB 30.599 30.599 29.282 1.317 RESID 77 (K): H 10.357 10.357 9.254 1.103 RESID 78 (A): N 114.323 114.323 116.344 -2.021 RESID 78 (A): HA 3.838 3.838 4.229 -0.391 RESID 78 (A): C 175.949 175.949 176.576 -0.627 RESID 78 (A): CA 53.518 53.518 53.605 -0.087 RESID 78 (A): CB 18.235 18.235 17.991 0.244 RESID 78 (A): H 9.554 9.554 8.465 1.089 RESID 79 (E): N 120.498 120.498 118.704 1.794 RESID 79 (E): HA 4.764 4.764 4.766 -0.002 RESID 79 (E): C 175.200 175.200 175.177 0.023 RESID 79 (E): CA 54.771 54.771 54.104 0.667 RESID 79 (E): CB 32.002 32.002 32.615 -0.613 RESID 79 (E): H 8.219 8.219 7.850 0.369 RESID 80 (F): N 125.962 125.962 125.109 0.853 RESID 80 (F): HA 3.392 3.392 3.310 0.082 RESID 80 (F): C 175.280 175.280 174.613 0.667 RESID 80 (F): CA 58.259 58.259 58.590 -0.331 RESID 80 (F): CB 38.548 38.548 38.983 -0.435 RESID 80 (F): H 8.935 8.935 8.733 0.202 RESID 81 (V): N 128.637 128.637 125.243 3.394 RESID 81 (V): HA 3.769 3.769 3.756 0.013 RESID 81 (V): C 174.733 174.733 174.842 -0.109 RESID 81 (V): CA 63.039 63.039 61.923 1.116 RESID 81 (V): CB 32.638 32.638 33.622 -0.984 RESID 81 (V): H 8.288 8.288 8.118 0.170 RESID 82 (G): N 100.310 100.310 104.875 -4.565 RESID 82 (G): C 172.515 172.515 172.358 0.157 RESID 82 (G): CA 45.220 45.220 44.059 1.161 RESID 82 (G): H 5.816 5.816 6.425 -0.609 RESID 83 (G): N 104.342 104.342 105.957 -1.615 RESID 83 (G): C 173.758 173.758 174.799 -1.041 RESID 83 (G): CA 43.823 43.823 43.713 0.110 RESID 83 (G): H 7.401 7.401 8.201 -0.800 RESID 84 (L): N 118.350 118.350 121.327 -2.977 RESID 84 (L): HA 3.781 3.781 4.164 -0.383 RESID 84 (L): C 178.245 178.245 178.499 -0.254 RESID 84 (L): CA 58.254 58.254 57.386 0.868 RESID 84 (L): CB 42.602 42.602 41.756 0.846 RESID 84 (L): H 8.807 8.807 8.603 0.204 RESID 85 (D): N 118.373 118.373 117.473 0.900 RESID 85 (D): HA 4.266 4.266 4.439 -0.173 RESID 85 (D): C 178.296 178.296 178.262 0.034 RESID 85 (D): CA 57.612 57.612 56.693 0.919 RESID 85 (D): CB 39.499 39.499 40.805 -1.306 RESID 85 (D): H 8.697 8.697 8.463 0.234 RESID 86 (I): N 120.495 120.495 119.730 0.765 RESID 86 (I): HA 3.846 3.846 3.948 -0.102 RESID 86 (I): C 177.657 177.657 177.947 -0.290 RESID 86 (I): CA 62.858 62.858 63.130 -0.272 RESID 86 (I): CB 37.513 37.513 37.419 0.094 RESID 86 (I): H 7.605 7.605 7.354 0.251 RESID 87 (V): N 120.596 120.596 117.996 2.600 RESID 87 (V): HA 3.307 3.307 3.680 -0.373 RESID 87 (V): C 177.629 177.629 177.894 -0.265 RESID 87 (V): CA 67.711 67.711 66.809 0.902 RESID 87 (V): CB 31.665 31.665 30.378 1.287 RESID 87 (V): H 7.934 7.934 7.840 0.094 RESID 88 (T): N 112.971 112.971 112.723 0.248 RESID 88 (T): HA 3.822 3.822 4.026 -0.204 RESID 88 (T): C 176.896 176.896 176.365 0.531 RESID 88 (T): CA 66.898 66.898 66.204 0.694 RESID 88 (T): CB 68.370 68.370 68.443 -0.073 RESID 88 (T): H 8.719 8.719 7.625 1.094 RESID 89 (K): N 123.633 123.633 122.904 0.729 RESID 89 (K): HA 4.149 4.149 4.065 0.084 RESID 89 (K): C 179.648 179.648 178.904 0.744 RESID 89 (K): CA 59.626 59.626 59.699 -0.073 RESID 89 (K): CB 32.088 32.088 32.081 0.007 RESID 89 (K): H 7.568 7.568 7.380 0.188 RESID 90 (M): N 118.147 118.147 118.263 -0.116 RESID 90 (M): HA 4.333 4.333 4.142 0.191 RESID 90 (M): C 179.634 179.634 178.687 0.947 RESID 90 (M): CA 58.590 58.590 59.282 -0.692 RESID 90 (M): CB 34.033 34.033 32.502 1.531 RESID 90 (M): H 8.520 8.520 8.244 0.276 RESID 91 (L): N 124.789 124.789 121.795 2.994 RESID 91 (L): HA 4.200 4.200 3.945 0.255 RESID 91 (L): C 179.696 179.696 178.660 1.036 RESID 91 (L): CA 58.081 58.081 57.635 0.446 RESID 91 (L): CB 41.861 41.861 41.895 -0.034 RESID 91 (L): H 8.792 8.792 7.653 1.139 RESID 92 (E): N 118.965 118.965 118.294 0.671 RESID 92 (E): HA 4.017 4.017 3.990 0.027 RESID 92 (E): C 178.352 178.352 178.670 -0.318 RESID 92 (E): CA 59.078 59.078 58.902 0.176 RESID 92 (E): CB 29.691 29.691 29.621 0.070 RESID 92 (E): H 7.999 7.999 8.403 -0.404 RESID 93 (S): N 111.381 111.381 112.755 -1.374 RESID 93 (S): HA 4.406 4.406 4.337 0.069 RESID 93 (S): C 175.948 175.948 175.478 0.470 RESID 93 (S): CA 59.192 59.192 59.006 0.186 RESID 93 (S): CB 64.227 64.227 63.786 0.440 RESID 93 (S): H 8.270 8.270 7.968 0.302 RESID 94 (G): N 109.172 109.172 109.740 -0.568 RESID 94 (G): C 174.906 174.906 175.826 -0.920 RESID 94 (G): CA 45.383 45.383 45.838 -0.455 RESID 94 (G): H 7.406 7.406 7.711 -0.305 RESID 95 (D): N 122.640 122.640 122.577 0.063 RESID 95 (D): HA 4.479 4.479 4.361 0.118 RESID 95 (D): C 178.486 178.486 177.984 0.502 RESID 95 (D): CA 57.251 57.251 57.467 -0.216 RESID 95 (D): CB 41.370 41.370 40.698 0.672 RESID 95 (D): H 8.337 8.337 7.853 0.484 RESID 96 (L): N 122.329 122.329 120.023 2.306 RESID 96 (L): HA 4.081 4.081 4.050 0.031 RESID 96 (L): C 177.070 177.070 178.496 -1.426 RESID 96 (L): CA 57.960 57.960 58.157 -0.198 RESID 96 (L): CB 40.902 40.902 41.936 -1.034 RESID 96 (L): H 7.992 7.992 7.872 0.120 RESID 97 (K): N 118.159 118.159 118.375 -0.216 RESID 97 (K): HA 3.921 3.921 3.897 0.024 RESID 97 (K): C 178.245 178.245 178.871 -0.626 RESID 97 (K): CA 60.100 60.100 59.884 0.216 RESID 97 (K): CB 31.928 31.928 31.846 0.082 RESID 97 (K): H 8.254 8.254 7.849 0.405 RESID 98 (K): N 117.677 117.677 120.131 -2.454 RESID 98 (K): HA 3.937 3.937 4.013 -0.076 RESID 98 (K): C 177.471 177.471 178.846 -1.375 RESID 98 (K): CA 59.930 59.930 58.973 0.957 RESID 98 (K): CB 32.740 32.740 32.238 0.502 RESID 98 (K): H 7.388 7.388 7.775 -0.387 RESID 99 (M): N 119.426 119.426 119.089 0.337 RESID 99 (M): HA 4.138 4.138 4.142 -0.004 RESID 99 (M): C 178.018 178.018 178.579 -0.561 RESID 99 (M): CA 59.151 59.151 59.035 0.116 RESID 99 (M): CB 32.550 32.550 32.576 -0.026 RESID 99 (M): H 7.934 7.934 8.177 -0.243 RESID 100 (L): N 118.006 118.006 119.146 -1.140 RESID 100 (L): HA 3.791 3.791 3.836 -0.045 RESID 100 (L): C 178.592 178.592 178.806 -0.214 RESID 100 (L): CA 58.602 58.602 58.273 0.329 RESID 100 (L): CB 40.700 40.700 41.337 -0.637 RESID 100 (L): H 8.131 8.131 8.250 -0.119 RESID 101 (R): N 118.551 118.551 118.592 -0.041 RESID 101 (R): HA 4.126 4.126 3.966 0.160 RESID 101 (R): C 181.117 181.117 178.386 2.731 RESID 101 (R): CA 59.277 59.277 58.935 0.342 RESID 101 (R): CB 29.792 29.792 29.515 0.277 RESID 101 (R): H 8.045 8.045 7.980 0.065 RESID 102 (D): N 122.544 122.544 120.632 1.912 RESID 102 (D): HA 4.405 4.405 4.453 -0.048 RESID 102 (D): C 178.405 178.405 178.125 0.280 RESID 102 (D): CA 57.302 57.302 56.622 0.680 RESID 102 (D): CB 40.313 40.313 40.894 -0.581 RESID 102 (D): H 8.828 8.828 8.325 0.503 RESID 103 (K): N 116.177 116.177 116.941 -0.764 RESID 103 (K): HA 4.396 4.396 4.398 -0.002 RESID 103 (K): C 176.282 176.282 176.028 0.254 RESID 103 (K): CA 55.324 55.324 55.191 0.134 RESID 103 (K): CB 32.715 32.715 32.904 -0.189 RESID 103 (K): H 7.847 7.847 8.087 -0.240 RESID 104 (G): N 108.597 108.597 107.200 1.397 RESID 104 (G): C 174.450 174.450 174.916 -0.466 RESID 104 (G): CA 46.323 46.323 45.287 1.036 RESID 104 (G): H 7.930 7.930 7.373 0.557 RESID 105 (I): N 123.232 123.232 119.060 4.172 RESID 105 (I): HA 4.109 4.109 4.254 -0.145 RESID 105 (I): C 175.374 175.374 176.855 -1.481 RESID 105 (I): CA 60.643 60.643 58.803 1.840 RESID 105 (I): CB 38.688 38.688 38.130 0.558 RESID 105 (I): H 8.323 8.323 8.030 0.293 RESID 106 (T): N 123.522 123.522 119.559 3.963 RESID 106 (T): HA 4.155 4.155 4.333 -0.178 RESID 106 (T): C 173.223 173.223 173.803 -0.580 RESID 106 (T): CA 63.189 63.189 63.348 -0.159 RESID 106 (T): CB 69.242 69.242 69.252 -0.010 RESID 106 (T): H 8.521 8.521 8.395 0.126 RESID 107 (C): N 120.688 120.688 122.381 -1.693 RESID 107 (C): HA 4.867 4.867 5.216 -0.349 RESID 107 (C): C 173.798 173.798 173.333 0.465 RESID 107 (C): CA 56.552 56.552 56.330 0.222 RESID 107 (C): CB 30.462 30.462 31.424 -0.962 RESID 107 (C): H 8.247 8.247 8.122 0.125 RESID 108 (R): N 122.349 122.349 120.788 1.561 RESID 108 (R): HA 4.291 4.291 4.440 -0.149 RESID 108 (R): C 175.547 175.547 176.238 -0.691 RESID 108 (R): CA 56.300 56.300 54.830 1.470 RESID 108 (R): CB 31.276 31.276 30.181 1.095 RESID 108 (R): H 8.512 8.512 8.368 0.144 RESID 109 (D): N 121.453 121.453 119.919 1.534 RESID 109 (D): HA 4.625 4.625 4.428 0.197 RESID 109 (D): C 174.973 174.973 176.566 -1.593 RESID 109 (D): CA 54.239 54.239 55.102 -0.863 RESID 109 (D): CB 40.956 40.956 41.432 -0.476 RESID 109 (D): H 8.399 8.399 8.389 0.010 N HA C CA CB H RESID 3 (M): -2.670 -0.224 -0.758 0.201 1.079 -0.289 RESID 4 (V): -3.295 -0.047 0.547 0.034 0.377 -0.141 RESID 5 (K): 0.967 -0.495 0.070 1.238 0.070 -0.031 RESID 6 (K): -1.097 -0.017 -1.416 -0.196 0.544 -0.007 RESID 7 (D): -3.175 -0.035 0.614 -0.268 0.394 -0.606 RESID 8 (I): 0.968 -0.197 -0.207 -0.137 -0.194 -0.010 RESID 9 (D): -0.236 -0.244 0.017 0.716 0.872 -0.066 RESID 10 (D): -1.568 -0.192 1.071 0.382 -1.200 0.613 RESID 11 (T): 1.911 0.097 -0.875 -0.155 -0.644 -0.270 RESID 12 (I): 1.276 -0.062 -0.058 0.042 -0.089 -0.034 RESID 13 (K): -3.418 -0.041 -0.026 -0.178 0.264 0.162 RESID 14 (S): 0.937 -0.032 -0.295 0.941 0.327 0.040 RESID 15 (E): -0.913 0.187 0.621 -1.692 -0.064 0.300 RESID 16 (D): 2.538 -0.487 0.987 2.557 -1.414 -0.269 RESID 17 (V): 0.008 0.005 0.303 0.264 -0.698 0.719 RESID 18 (V): -1.264 -0.001 -0.381 -0.574 0.136 -0.270 RESID 19 (T): 0.841 0.435 -1.682 -1.367 1.116 0.189 RESID 20 (F): 0.795 -0.095 -0.088 -0.446 0.598 -0.564 RESID 21 (I): -1.870 -0.065 0.009 0.290 1.185 -0.450 RESID 22 (K): -6.075 -0.183 0.219 1.839 0.814 0.083 RESID 23 (G): 7.854 ----- -1.636 -0.238 ----- 1.108 RESID 24 (L): -3.449 0.215 0.522 -1.405 1.634 -0.905 RESID 25 (P): ----- -0.533 -0.406 1.399 -0.552 ----- RESID 26 (E): -5.812 -0.034 0.014 -0.639 -0.615 0.492 RESID 27 (A): -0.666 -0.019 -2.718 0.719 -0.046 0.115 RESID 28 (P): ----- 0.099 2.052 0.339 -0.610 ----- RESID 29 (M): 0.117 0.259 -0.995 -2.153 0.172 0.174 RESID 30 (C): -1.918 0.242 1.457 0.632 1.916 -0.155 RESID 31 (A): ----- 0.114 1.536 -0.251 0.385 ----- RESID 32 (Y): 5.032 0.125 0.443 -1.512 -0.572 0.650 RESID 33 (S): 10.280 -0.168 -1.412 1.701 0.127 2.175 RESID 34 (K): -1.325 -0.153 -1.611 0.643 -0.147 0.070 RESID 35 (R): -1.942 0.043 -0.979 0.666 -0.128 -0.597 RESID 36 (M): -1.770 -0.059 -0.632 -1.218 -1.136 -0.055 RESID 37 (I): -1.034 0.057 -0.353 -2.288 -1.341 0.107 RESID 38 (D): -0.456 -0.027 1.475 -0.227 -0.752 0.315 RESID 39 (V): 1.159 -0.117 -0.677 0.663 -0.321 0.470 RESID 40 (L): -1.085 -0.154 0.702 0.043 -0.260 0.051 RESID 41 (E): -2.061 -0.001 1.829 -0.044 -0.501 0.191 RESID 42 (A): 2.334 -0.009 0.749 0.524 -1.146 0.259 RESID 43 (L): -0.592 0.065 -0.199 0.311 1.386 -0.248 RESID 44 (G): 1.454 ----- 0.892 1.170 ----- 0.445 RESID 45 (L): -1.667 -0.412 0.325 1.142 -0.517 -0.939 RESID 46 (E): -1.507 0.182 0.825 -0.515 0.797 -0.418 RESID 47 (Y): -0.756 0.042 -0.782 0.475 0.819 0.189 RESID 48 (T): -0.517 -0.255 -1.091 0.656 0.222 0.065 RESID 49 (S): 0.299 0.414 0.225 -1.146 1.812 0.096 RESID 50 (F): -0.193 0.107 -0.561 0.063 1.742 -0.459 RESID 51 (D): -2.561 -0.028 0.701 0.455 -0.015 -0.345 RESID 52 (V): -3.531 0.100 0.581 -1.464 0.259 0.581 RESID 53 (L): -0.617 -0.087 1.382 -0.097 -0.250 0.558 RESID 54 (A): -1.513 -0.125 0.743 0.897 -0.458 -0.149 RESID 55 (H): -2.071 0.324 1.181 -0.876 1.792 -0.848 RESID 56 (P): ----- 0.082 ----- -0.294 -0.397 ----- RESID 57 (V): ----- 0.364 -0.065 -1.010 -0.544 1.829 RESID 58 (V): 1.696 -0.267 -0.365 -0.954 0.138 -0.348 RESID 59 (R): -0.061 -0.278 -0.104 1.025 0.420 -0.237 RESID 60 (S): -3.717 -0.043 -0.308 -0.505 -0.539 -0.230 RESID 61 (Y): 0.354 -0.219 0.167 0.077 0.719 -0.251 RESID 62 (V): 0.252 -0.028 -0.731 -0.389 0.948 0.253 RESID 63 (K): -3.348 -0.017 -1.768 -1.056 0.419 0.000 RESID 64 (E): -0.587 -0.141 -0.771 -1.182 -0.251 -0.534 RESID 65 (V): -1.680 -0.070 -0.946 -0.317 -0.123 -0.182 RESID 66 (S): -1.550 -0.116 -1.096 -2.301 0.189 -0.380 RESID 67 (E): 7.631 -0.155 0.226 0.270 1.644 -0.190 RESID 68 (W): -2.319 0.338 ----- -1.329 0.999 0.217 RESID 69 (P): ----- 0.165 0.210 -0.386 -0.203 ----- RESID 70 (T): -2.009 0.054 -1.738 -1.389 0.923 -0.410 RESID 71 (I): -2.412 0.001 -0.163 -1.096 1.593 0.053 RESID 72 (P): ----- 0.497 -0.197 -0.084 4.461 ----- RESID 73 (Q): -4.910 -0.217 0.404 1.199 1.024 -0.112 RESID 74 (L): 3.003 0.019 -1.674 0.661 0.509 -0.431 RESID 75 (F): 2.938 -0.338 0.073 0.729 -0.803 0.307 RESID 76 (I): -3.650 0.064 -0.113 0.157 0.093 -0.613 RESID 77 (K): 3.632 0.277 -0.398 -0.594 1.317 1.103 RESID 78 (A): -2.021 -0.391 -0.627 -0.087 0.244 1.089 RESID 79 (E): 1.794 -0.002 0.023 0.667 -0.613 0.369 RESID 80 (F): 0.853 0.082 0.667 -0.331 -0.435 0.202 RESID 81 (V): 3.394 0.013 -0.109 1.116 -0.984 0.170 RESID 82 (G): -4.565 ----- 0.157 1.161 ----- -0.609 RESID 83 (G): -1.615 ----- -1.041 0.110 ----- -0.800 RESID 84 (L): -2.977 -0.383 -0.254 0.868 0.846 0.204 RESID 85 (D): 0.900 -0.173 0.034 0.919 -1.306 0.234 RESID 86 (I): 0.765 -0.102 -0.290 -0.272 0.094 0.251 RESID 87 (V): 2.600 -0.373 -0.265 0.902 1.287 0.094 RESID 88 (T): 0.248 -0.204 0.531 0.694 -0.073 1.094 RESID 89 (K): 0.729 0.084 0.744 -0.073 0.007 0.188 RESID 90 (M): -0.116 0.191 0.947 -0.692 1.531 0.276 RESID 91 (L): 2.994 0.255 1.036 0.446 -0.034 1.139 RESID 92 (E): 0.671 0.027 -0.318 0.176 0.070 -0.404 RESID 93 (S): -1.374 0.069 0.470 0.186 0.440 0.302 RESID 94 (G): -0.568 ----- -0.920 -0.455 ----- -0.305 RESID 95 (D): 0.063 0.118 0.502 -0.216 0.672 0.484 RESID 96 (L): 2.306 0.031 -1.426 -0.198 -1.034 0.120 RESID 97 (K): -0.216 0.024 -0.626 0.216 0.082 0.405 RESID 98 (K): -2.454 -0.076 -1.375 0.957 0.502 -0.387 RESID 99 (M): 0.337 -0.004 -0.561 0.116 -0.026 -0.243 RESID 100 (L): -1.140 -0.045 -0.214 0.329 -0.637 -0.119 RESID 101 (R): -0.041 0.160 2.731 0.342 0.277 0.065 RESID 102 (D): 1.912 -0.048 0.280 0.680 -0.581 0.503 RESID 103 (K): -0.764 -0.002 0.254 0.134 -0.189 -0.240 RESID 104 (G): 1.397 ----- -0.466 1.036 ----- 0.557 RESID 105 (I): 4.172 -0.145 -1.481 1.840 0.558 0.293 RESID 106 (T): 3.963 -0.178 -0.580 -0.159 -0.010 0.126 RESID 107 (C): -1.693 -0.349 0.465 0.222 -0.962 0.125 RESID 108 (R): 1.561 -0.149 -0.691 1.470 1.095 0.144 RESID 109 (D): 1.534 0.197 -1.593 -0.863 -0.476 0.010 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 100 Average Difference: 0.179 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 114 Average Difference: 0.008 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 106 Average Difference: 0.089 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 108 Average Difference: -0.043 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 102 Average Difference: -0.187 +/- 0.900 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 101 Average Difference: -0.072 +/- 0.514 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.398 0.014 RESID 2 (A): C 177.283 177.283 176.593 0.690 RESID 2 (A): CA 52.284 52.284 51.757 0.527 RESID 2 (A): CB 19.504 19.504 19.745 -0.242 RESID 3 (M): N 121.052 121.052 122.947 -1.895 RESID 3 (M): HA 4.458 4.458 4.958 -0.500 RESID 3 (M): C 175.185 175.185 175.212 -0.027 RESID 3 (M): CA 56.001 56.001 54.703 1.298 RESID 3 (M): CB 34.282 34.282 34.461 -0.179 RESID 3 (M): H 8.313 8.313 8.395 -0.082 RESID 4 (V): N 116.976 116.976 120.990 -4.014 RESID 4 (V): HA 4.642 4.642 4.678 -0.035 RESID 4 (V): C 176.976 176.976 176.810 0.166 RESID 4 (V): CA 59.752 59.752 59.645 0.107 RESID 4 (V): CB 34.878 34.878 33.934 0.945 RESID 4 (V): H 8.432 8.432 8.979 -0.547 RESID 5 (K): N 123.795 123.795 122.711 1.084 RESID 5 (K): HA 3.586 3.586 4.072 -0.486 RESID 5 (K): C 178.205 178.205 178.307 -0.102 RESID 5 (K): CA 61.062 61.062 59.896 1.166 RESID 5 (K): CB 32.223 32.223 32.110 0.113 RESID 5 (K): H 8.725 8.725 8.751 -0.026 RESID 6 (K): N 117.559 117.559 118.846 -1.287 RESID 6 (K): HA 4.074 4.074 4.063 0.011 RESID 6 (K): C 176.976 176.976 178.222 -1.246 RESID 6 (K): CA 59.019 59.019 59.638 -0.619 RESID 6 (K): CB 32.658 32.658 32.052 0.606 RESID 6 (K): H 8.395 8.395 8.468 -0.073 RESID 7 (D): N 116.710 116.710 119.481 -2.771 RESID 7 (D): HA 4.364 4.364 4.426 -0.062 RESID 7 (D): C 179.180 179.180 178.705 0.475 RESID 7 (D): CA 57.410 57.410 57.407 0.003 RESID 7 (D): CB 40.875 40.875 40.412 0.463 RESID 7 (D): H 7.415 7.415 7.936 -0.521 RESID 8 (I): N 120.990 120.990 119.805 1.185 RESID 8 (I): HA 3.277 3.277 3.605 -0.328 RESID 8 (I): C 177.537 177.537 177.436 0.101 RESID 8 (I): CA 64.560 64.560 64.754 -0.194 RESID 8 (I): CB 37.069 37.069 37.345 -0.276 RESID 8 (I): H 7.302 7.302 7.256 0.046 RESID 9 (D): N 120.214 120.214 121.274 -1.060 RESID 9 (D): HA 4.207 4.207 4.397 -0.190 RESID 9 (D): C 178.564 178.564 178.496 0.068 RESID 9 (D): CA 58.008 58.008 57.549 0.459 RESID 9 (D): CB 41.882 41.882 41.127 0.755 RESID 9 (D): H 7.884 7.884 7.845 0.039 RESID 10 (D): N 117.314 117.314 118.476 -1.162 RESID 10 (D): HA 4.324 4.324 4.474 -0.150 RESID 10 (D): C 179.340 179.340 178.515 0.825 RESID 10 (D): CA 57.186 57.186 57.462 -0.276 RESID 10 (D): CB 39.913 39.913 40.997 -1.084 RESID 10 (D): H 8.856 8.856 8.540 0.316 RESID 11 (T): N 119.032 119.032 118.341 0.691 RESID 11 (T): HA 4.061 4.061 4.024 0.037 RESID 11 (T): C 175.574 175.574 176.345 -0.771 RESID 11 (T): CA 67.210 67.210 67.292 -0.082 RESID 11 (T): CB 68.319 68.319 68.840 -0.520 RESID 11 (T): H 7.670 7.670 7.502 0.168 RESID 12 (I): N 122.228 122.228 120.956 1.272 RESID 12 (I): HA 3.639 3.639 3.675 -0.036 RESID 12 (I): C 177.455 177.455 177.465 -0.010 RESID 12 (I): CA 64.909 64.909 64.880 0.029 RESID 12 (I): CB 37.578 37.578 37.613 -0.035 RESID 12 (I): H 8.303 8.303 8.076 0.227 RESID 13 (K): N 114.462 114.462 117.942 -3.480 RESID 13 (K): HA 4.134 4.134 4.184 -0.050 RESID 13 (K): C 177.547 177.547 177.730 -0.183 RESID 13 (K): CA 58.400 58.400 58.722 -0.322 RESID 13 (K): CB 33.006 33.006 32.810 0.196 RESID 13 (K): H 7.709 7.709 7.457 0.252 RESID 14 (S): N 112.642 112.642 112.688 -0.046 RESID 14 (S): HA 4.551 4.551 4.566 -0.015 RESID 14 (S): C 174.532 174.532 174.763 -0.231 RESID 14 (S): CA 59.744 59.744 59.775 -0.031 RESID 14 (S): CB 65.009 65.009 64.548 0.461 RESID 14 (S): H 7.749 7.749 7.766 -0.017 RESID 15 (E): N 121.266 121.266 121.197 0.069 RESID 15 (E): HA 4.564 4.564 4.321 0.243 RESID 15 (E): C 176.789 176.789 176.155 0.634 RESID 15 (E): CA 54.445 54.445 55.703 -1.258 RESID 15 (E): CB 30.326 30.326 30.325 0.001 RESID 15 (E): H 8.101 8.101 7.955 0.146 RESID 16 (D): N 122.253 122.253 119.172 3.081 RESID 16 (D): HA 4.340 4.340 4.784 -0.444 RESID 16 (D): C 176.469 176.469 175.346 1.123 RESID 16 (D): CA 58.759 58.759 56.040 2.719 RESID 16 (D): CB 40.818 40.818 42.383 -1.565 RESID 16 (D): H 8.685 8.685 8.732 -0.047 RESID 17 (V): N 118.536 118.536 118.501 0.035 RESID 17 (V): HA 4.915 4.915 5.009 -0.094 RESID 17 (V): C 174.452 174.452 174.158 0.294 RESID 17 (V): CA 61.903 61.903 60.653 1.250 RESID 17 (V): CB 34.377 34.377 34.149 0.228 RESID 17 (V): H 8.547 8.547 7.764 0.783 RESID 18 (V): N 125.917 125.917 127.135 -1.218 RESID 18 (V): HA 5.255 5.255 5.138 0.117 RESID 18 (V): C 174.158 174.158 174.377 -0.219 RESID 18 (V): CA 60.102 60.102 60.479 -0.377 RESID 18 (V): CB 36.055 36.055 36.225 -0.170 RESID 18 (V): H 8.755 8.755 9.047 -0.292 RESID 19 (T): N 120.107 120.107 117.881 2.226 RESID 19 (T): HA 5.795 5.795 5.320 0.475 RESID 19 (T): C 171.126 171.126 172.886 -1.760 RESID 19 (T): CA 58.118 58.118 60.151 -2.034 RESID 19 (T): CB 72.547 72.547 71.912 0.635 RESID 19 (T): H 8.938 8.938 8.760 0.178 RESID 20 (F): N 125.287 125.287 125.521 -0.234 RESID 20 (F): HA 5.504 5.504 5.540 -0.036 RESID 20 (F): C 175.200 175.200 174.914 0.286 RESID 20 (F): CA 56.498 56.498 56.914 -0.416 RESID 20 (F): CB 41.661 41.661 41.676 -0.015 RESID 20 (F): H 8.230 8.230 8.625 -0.395 RESID 21 (I): N 114.660 114.660 116.322 -1.662 RESID 21 (I): HA 4.812 4.812 4.895 -0.083 RESID 21 (I): C 173.918 173.918 174.201 -0.283 RESID 21 (I): CA 59.363 59.363 59.232 0.131 RESID 21 (I): CB 43.820 43.820 42.703 1.117 RESID 21 (I): H 9.042 9.042 9.444 -0.402 RESID 22 (K): N 117.197 117.197 123.470 -6.273 RESID 22 (K): HA 4.603 4.603 4.600 0.003 RESID 22 (K): C 175.935 175.935 176.189 -0.254 RESID 22 (K): CA 56.698 56.698 56.096 0.602 RESID 22 (K): CB 33.193 33.193 31.600 1.593 RESID 22 (K): H 8.581 8.581 8.474 0.107 RESID 23 (G): N 117.108 117.108 108.543 8.565 RESID 23 (G): C 170.793 170.793 172.555 -1.762 RESID 23 (G): CA 44.637 44.637 44.708 -0.070 RESID 23 (G): H 9.178 9.178 8.092 1.086 RESID 24 (L): N 117.859 117.859 120.855 -2.996 RESID 24 (L): HA 4.860 4.860 4.657 0.203 RESID 24 (L): C 176.709 176.709 175.885 0.824 RESID 24 (L): CA 51.950 51.950 52.799 -0.849 RESID 24 (L): CB 43.008 43.008 41.551 1.457 RESID 24 (L): H 7.162 7.162 8.372 -1.210 RESID 25 (P): HA 3.953 3.953 4.510 -0.557 RESID 25 (P): C 177.190 177.190 177.161 0.029 RESID 25 (P): CA 66.322 66.322 64.553 1.769 RESID 25 (P): CB 31.724 31.724 32.259 -0.535 RESID 26 (E): N 111.260 111.260 117.732 -6.472 RESID 26 (E): HA 4.205 4.205 4.283 -0.078 RESID 26 (E): C 176.429 176.429 176.453 -0.024 RESID 26 (E): CA 56.743 56.743 56.922 -0.179 RESID 26 (E): CB 28.698 28.698 29.593 -0.895 RESID 26 (E): H 8.807 8.807 8.417 0.390 RESID 27 (A): N 122.547 122.547 123.154 -0.607 RESID 27 (A): HA 4.587 4.587 4.682 -0.095 RESID 27 (A): C 172.342 172.342 174.927 -2.585 RESID 27 (A): CA 50.884 50.884 49.854 1.030 RESID 27 (A): CB 18.695 18.695 19.007 -0.312 RESID 27 (A): H 7.856 7.856 7.442 0.414 RESID 28 (P): HA 4.642 4.642 4.483 0.159 RESID 28 (P): C 178.512 178.512 176.388 2.124 RESID 28 (P): CA 63.106 63.106 62.772 0.334 RESID 28 (P): CB 32.065 32.065 32.624 -0.559 RESID 29 (M): N 119.426 119.426 119.023 0.403 RESID 29 (M): HA 4.758 4.758 4.542 0.216 RESID 29 (M): C 175.374 175.374 176.576 -1.202 RESID 29 (M): CA 54.594 54.594 56.332 -1.738 RESID 29 (M): CB 33.036 33.036 32.893 0.143 RESID 29 (M): H 8.828 8.828 8.740 0.088 RESID 30 (C): N 116.089 116.089 117.895 -1.806 RESID 30 (C): HA 4.852 4.852 4.592 0.260 RESID 30 (C): C 176.028 176.028 174.546 1.482 RESID 30 (C): CA 58.725 58.725 58.291 0.434 RESID 30 (C): CB 33.259 33.259 31.180 2.079 RESID 30 (C): H 7.455 7.455 7.534 -0.079 RESID 31 (A): HA 4.080 4.080 3.992 0.088 RESID 31 (A): C 180.222 180.222 178.272 1.950 RESID 31 (A): CA 54.694 54.694 54.690 0.004 RESID 31 (A): CB 18.681 18.681 18.482 0.199 RESID 32 (Y): N 121.972 121.972 116.735 5.237 RESID 32 (Y): HA 4.333 4.333 4.280 0.053 RESID 32 (Y): C 178.673 178.673 178.151 0.522 RESID 32 (Y): CA 59.929 59.929 60.751 -0.822 RESID 32 (Y): CB 37.037 37.037 37.398 -0.361 RESID 32 (Y): H 8.846 8.846 8.134 0.712 RESID 33 (S): N 125.375 125.375 115.267 10.108 RESID 33 (S): HA 4.013 4.013 4.231 -0.218 RESID 33 (S): C 174.906 174.906 176.275 -1.369 RESID 33 (S): CA 64.417 64.417 62.426 1.990 RESID 33 (S): CB 62.687 62.687 62.505 0.182 RESID 33 (S): H 10.272 10.272 7.820 2.452 RESID 34 (K): N 121.216 121.216 122.700 -1.484 RESID 34 (K): HA 3.853 3.853 4.038 -0.185 RESID 34 (K): C 177.083 177.083 178.591 -1.508 RESID 34 (K): CA 59.663 59.663 58.724 0.939 RESID 34 (K): CB 32.150 32.150 32.359 -0.209 RESID 34 (K): H 8.024 8.024 7.845 0.179 RESID 35 (R): N 117.269 117.269 119.721 -2.452 RESID 35 (R): HA 4.149 4.149 4.094 0.055 RESID 35 (R): C 178.058 178.058 179.285 -1.227 RESID 35 (R): CA 58.976 58.976 58.440 0.536 RESID 35 (R): CB 29.712 29.712 29.758 -0.046 RESID 35 (R): H 7.559 7.559 8.172 -0.613 RESID 36 (M): N 117.954 117.954 119.067 -1.113 RESID 36 (M): HA 4.068 4.068 4.156 -0.088 RESID 36 (M): C 176.963 176.963 178.589 -1.626 RESID 36 (M): CA 58.195 58.195 58.221 -0.026 RESID 36 (M): CB 31.742 31.742 31.970 -0.228 RESID 36 (M): H 8.027 8.027 8.210 -0.183 RESID 37 (I): N 118.650 118.650 118.973 -0.323 RESID 37 (I): HA 3.520 3.520 3.492 0.028 RESID 37 (I): C 177.631 177.631 178.115 -0.484 RESID 37 (I): CA 61.873 61.873 63.599 -1.726 RESID 37 (I): CB 35.172 35.172 36.425 -1.253 RESID 37 (I): H 7.825 7.825 7.429 0.396 RESID 38 (D): N 119.229 119.229 119.911 -0.682 RESID 38 (D): HA 4.330 4.330 4.363 -0.033 RESID 38 (D): C 180.208 180.208 178.757 1.451 RESID 38 (D): CA 57.530 57.530 57.684 -0.154 RESID 38 (D): CB 39.970 39.970 40.739 -0.769 RESID 38 (D): H 8.629 8.629 7.949 0.680 RESID 39 (V): N 121.475 121.475 120.160 1.315 RESID 39 (V): HA 3.575 3.575 3.704 -0.129 RESID 39 (V): C 177.056 177.056 177.790 -0.734 RESID 39 (V): CA 66.810 66.810 66.218 0.592 RESID 39 (V): CB 31.495 31.495 31.732 -0.237 RESID 39 (V): H 7.879 7.879 7.471 0.408 RESID 40 (L): N 118.145 118.145 118.816 -0.671 RESID 40 (L): HA 3.774 3.774 4.000 -0.226 RESID 40 (L): C 179.794 179.794 179.063 0.731 RESID 40 (L): CA 58.164 58.164 57.834 0.331 RESID 40 (L): CB 40.597 40.597 40.992 -0.395 RESID 40 (L): H 7.574 7.574 7.142 0.432 RESID 41 (E): N 116.305 116.305 118.469 -2.164 RESID 41 (E): HA 4.297 4.297 4.245 0.052 RESID 41 (E): C 181.117 181.117 179.049 2.068 RESID 41 (E): CA 58.552 58.552 58.542 0.010 RESID 41 (E): CB 29.121 29.121 29.498 -0.377 RESID 41 (E): H 8.871 8.871 8.693 0.178 RESID 42 (A): N 124.797 124.797 121.469 3.328 RESID 42 (A): HA 4.165 4.165 4.213 -0.048 RESID 42 (A): C 180.275 180.275 178.728 1.547 RESID 42 (A): CA 54.980 54.980 54.169 0.811 RESID 42 (A): CB 17.659 17.659 18.834 -1.175 RESID 42 (A): H 8.285 8.285 7.921 0.364 RESID 43 (L): N 115.767 115.767 115.443 0.324 RESID 43 (L): HA 4.249 4.249 4.321 -0.072 RESID 43 (L): C 177.177 177.177 176.795 0.382 RESID 43 (L): CA 55.406 55.406 54.572 0.834 RESID 43 (L): CB 43.483 43.483 42.296 1.187 RESID 43 (L): H 7.528 7.528 7.553 -0.025 RESID 44 (G): N 108.593 108.593 106.738 1.855 RESID 44 (G): C 175.011 175.011 174.555 0.456 RESID 44 (G): CA 46.341 46.341 45.208 1.133 RESID 44 (G): H 7.927 7.927 7.508 0.419 RESID 45 (L): N 117.269 117.269 117.631 -0.362 RESID 45 (L): HA 4.452 4.452 4.833 -0.381 RESID 45 (L): C 176.976 176.976 176.711 0.265 RESID 45 (L): CA 54.400 54.400 53.415 0.985 RESID 45 (L): CB 42.716 42.716 43.119 -0.403 RESID 45 (L): H 7.482 7.482 8.022 -0.540 RESID 46 (E): N 121.177 121.177 122.132 -0.955 RESID 46 (E): HA 4.463 4.463 4.282 0.181 RESID 46 (E): C 176.135 176.135 175.567 0.568 RESID 46 (E): CA 55.524 55.524 56.025 -0.501 RESID 46 (E): CB 30.233 30.233 30.374 -0.141 RESID 46 (E): H 8.250 8.250 8.664 -0.414 RESID 47 (Y): N 119.617 119.617 119.055 0.562 RESID 47 (Y): HA 5.298 5.298 5.236 0.062 RESID 47 (Y): C 173.798 173.798 174.470 -0.672 RESID 47 (Y): CA 55.824 55.824 55.517 0.307 RESID 47 (Y): CB 41.071 41.071 40.137 0.934 RESID 47 (Y): H 7.874 7.874 7.780 0.094 RESID 48 (T): N 117.577 117.577 117.584 -0.007 RESID 48 (T): HA 4.266 4.266 4.442 -0.176 RESID 48 (T): C 171.941 171.941 172.878 -0.937 RESID 48 (T): CA 62.299 62.299 61.493 0.806 RESID 48 (T): CB 70.899 70.899 70.791 0.108 RESID 48 (T): H 8.549 8.549 8.367 0.182 RESID 49 (S): N 121.488 121.488 120.661 0.827 RESID 49 (S): HA 5.516 5.516 5.017 0.499 RESID 49 (S): C 173.691 173.691 173.320 0.371 RESID 49 (S): CA 55.758 55.758 56.869 -1.111 RESID 49 (S): CB 66.386 66.386 64.557 1.829 RESID 49 (S): H 8.536 8.536 8.413 0.123 RESID 50 (F): N 124.791 124.791 125.464 -0.673 RESID 50 (F): HA 4.715 4.715 4.618 0.097 RESID 50 (F): C 173.608 173.608 174.414 -0.806 RESID 50 (F): CA 57.339 57.339 57.263 0.076 RESID 50 (F): CB 43.529 43.529 41.619 1.910 RESID 50 (F): H 8.627 8.627 8.996 -0.369 RESID 51 (D): N 120.606 120.606 123.591 -2.985 RESID 51 (D): HA 5.370 5.370 5.436 -0.066 RESID 51 (D): C 178.779 178.779 177.793 0.986 RESID 51 (D): CA 52.234 52.234 51.993 0.241 RESID 51 (D): CB 42.175 42.175 41.864 0.311 RESID 51 (D): H 8.415 8.415 8.798 -0.383 RESID 52 (V): N 119.623 119.623 120.618 -0.995 RESID 52 (V): HA 4.106 4.106 3.965 0.141 RESID 52 (V): C 176.682 176.682 176.513 0.169 RESID 52 (V): CA 63.327 63.327 64.438 -1.111 RESID 52 (V): CB 31.774 31.774 31.915 -0.140 RESID 52 (V): H 9.307 9.307 8.408 0.899 RESID 53 (L): N 118.392 118.392 119.357 -0.965 RESID 53 (L): HA 4.258 4.258 4.323 -0.065 RESID 53 (L): C 179.153 179.153 178.130 1.023 RESID 53 (L): CA 55.763 55.763 56.201 -0.438 RESID 53 (L): CB 41.035 41.035 41.789 -0.754 RESID 53 (L): H 9.008 9.008 8.630 0.378 RESID 54 (A): N 119.577 119.577 121.127 -1.550 RESID 54 (A): HA 4.240 4.240 4.241 -0.001 RESID 54 (A): C 177.657 177.657 177.308 0.349 RESID 54 (A): CA 53.388 53.388 53.088 0.300 RESID 54 (A): CB 20.119 20.119 20.049 0.070 RESID 54 (A): H 7.304 7.304 7.534 -0.230 RESID 55 (H): N 114.383 114.383 116.323 -1.940 RESID 55 (H): HA 5.124 5.124 4.819 0.305 RESID 55 (H): C 174.238 174.238 173.086 1.152 RESID 55 (H): CA 54.094 54.094 54.672 -0.578 RESID 55 (H): CB 33.789 33.789 32.171 1.618 RESID 55 (H): H 6.894 6.894 7.884 -0.990 RESID 56 (P): HA 4.326 4.326 4.175 0.151 RESID 56 (P): CA 65.262 65.262 65.458 -0.196 RESID 56 (P): CB 32.041 32.041 32.242 -0.201 RESID 57 (V): HA 3.987 3.987 3.807 0.180 RESID 57 (V): C 177.804 177.804 178.345 -0.541 RESID 57 (V): CA 65.327 65.327 66.138 -0.811 RESID 57 (V): CB 31.221 31.221 31.309 -0.088 RESID 57 (V): H 9.778 9.778 8.078 1.700 RESID 58 (V): N 120.641 120.641 119.338 1.303 RESID 58 (V): HA 3.532 3.532 3.662 -0.130 RESID 58 (V): C 177.270 177.270 177.556 -0.286 RESID 58 (V): CA 65.910 65.910 67.053 -1.143 RESID 58 (V): CB 31.422 31.422 31.581 -0.159 RESID 58 (V): H 7.540 7.540 7.943 -0.403 RESID 59 (R): N 118.263 118.263 118.713 -0.450 RESID 59 (R): HA 3.914 3.914 4.125 -0.211 RESID 59 (R): C 178.579 178.579 178.590 -0.011 RESID 59 (R): CA 59.979 59.979 59.156 0.823 RESID 59 (R): CB 29.952 29.952 29.617 0.335 RESID 59 (R): H 7.536 7.536 7.824 -0.288 RESID 60 (S): N 113.091 113.091 117.221 -4.130 RESID 60 (S): HA 4.161 4.161 4.198 -0.037 RESID 60 (S): C 175.761 175.761 176.451 -0.690 RESID 60 (S): CA 61.435 61.435 62.387 -0.952 RESID 60 (S): CB 62.721 62.721 62.988 -0.267 RESID 60 (S): H 8.204 8.204 8.481 -0.277 RESID 61 (Y): N 123.436 123.436 124.123 -0.687 RESID 61 (Y): HA 3.882 3.882 4.101 -0.219 RESID 61 (Y): C 177.731 177.731 177.319 0.412 RESID 61 (Y): CA 62.028 62.028 62.002 0.026 RESID 61 (Y): CB 39.155 39.155 38.308 0.847 RESID 61 (Y): H 8.024 8.024 8.172 -0.148 RESID 62 (V): N 115.253 115.253 118.415 -3.162 RESID 62 (V): HA 3.529 3.529 3.339 0.190 RESID 62 (V): C 176.990 176.990 177.658 -0.668 RESID 62 (V): CA 65.224 65.224 66.233 -1.009 RESID 62 (V): CB 31.436 31.436 31.327 0.109 RESID 62 (V): H 7.754 7.754 7.611 0.143 RESID 63 (K): N 117.543 117.543 118.848 -1.305 RESID 63 (K): HA 4.029 4.029 3.930 0.099 RESID 63 (K): C 177.549 177.549 178.977 -1.428 RESID 63 (K): CA 58.327 58.327 59.111 -0.784 RESID 63 (K): CB 32.761 32.761 32.236 0.525 RESID 63 (K): H 7.367 7.367 8.026 -0.659 RESID 64 (E): N 116.093 116.093 115.266 0.827 RESID 64 (E): HA 4.114 4.114 4.254 -0.140 RESID 64 (E): C 177.547 177.547 177.977 -0.430 RESID 64 (E): CA 57.505 57.505 57.920 -0.415 RESID 64 (E): CB 30.377 30.377 30.780 -0.403 RESID 64 (E): H 7.701 7.701 7.788 -0.087 RESID 65 (V): N 116.739 116.739 116.831 -0.092 RESID 65 (V): HA 3.835 3.835 4.054 -0.219 RESID 65 (V): C 176.335 176.335 176.111 0.224 RESID 65 (V): CA 63.496 63.496 63.007 0.489 RESID 65 (V): CB 32.243 32.243 32.802 -0.559 RESID 65 (V): H 7.608 7.608 7.868 -0.260 RESID 66 (S): N 114.353 114.353 116.050 -1.697 RESID 66 (S): HA 4.230 4.230 4.623 -0.393 RESID 66 (S): C 174.345 174.345 174.636 -0.291 RESID 66 (S): CA 58.038 58.038 56.753 1.285 RESID 66 (S): CB 63.898 63.898 62.846 1.052 RESID 66 (S): H 7.526 7.526 7.481 0.045 RESID 67 (E): N 121.681 121.681 121.820 -0.139 RESID 67 (E): HA 3.865 3.865 4.259 -0.394 RESID 67 (E): C 175.748 175.748 176.577 -0.829 RESID 67 (E): CA 57.845 57.845 56.911 0.934 RESID 67 (E): CB 29.380 29.380 29.469 -0.089 RESID 67 (E): H 7.966 7.966 8.298 -0.332 RESID 68 (W): N 119.264 119.264 121.811 -2.547 RESID 68 (W): HA 4.935 4.935 4.423 0.512 RESID 68 (W): CA 53.856 53.856 55.329 -1.473 RESID 68 (W): CB 30.717 30.717 29.525 1.192 RESID 68 (W): H 7.633 7.633 7.549 0.084 RESID 69 (P): HA 4.442 4.442 4.192 0.250 RESID 69 (P): C 176.375 176.375 176.096 0.279 RESID 69 (P): CA 63.567 63.567 64.005 -0.438 RESID 69 (P): CB 31.513 31.513 31.651 -0.138 RESID 70 (T): N 114.312 114.312 115.588 -1.276 RESID 70 (T): HA 4.344 4.344 4.294 0.050 RESID 70 (T): C 172.275 172.275 174.203 -1.928 RESID 70 (T): CA 61.465 61.465 63.042 -1.577 RESID 70 (T): CB 70.433 70.433 69.438 0.995 RESID 70 (T): H 7.162 7.162 7.440 -0.278 RESID 71 (I): N 123.770 123.770 126.644 -2.874 RESID 71 (I): HA 4.502 4.502 4.532 -0.030 RESID 71 (I): C 175.106 175.106 175.122 -0.016 RESID 71 (I): CA 55.755 55.755 57.143 -1.388 RESID 71 (I): CB 40.077 40.077 38.921 1.156 RESID 71 (I): H 8.398 8.398 8.414 -0.016 RESID 72 (P): HA 5.558 5.558 5.144 0.414 RESID 72 (P): C 175.507 175.507 175.821 -0.314 RESID 72 (P): CA 62.438 62.438 62.423 0.015 RESID 72 (P): CB 37.656 37.656 32.921 4.735 RESID 73 (Q): N 112.013 112.013 115.752 -3.739 RESID 73 (Q): HA 5.092 5.092 5.283 -0.191 RESID 73 (Q): C 174.559 174.559 174.278 0.281 RESID 73 (Q): CA 55.529 55.529 54.556 0.973 RESID 73 (Q): CB 34.440 34.440 33.322 1.118 RESID 73 (Q): H 8.521 8.521 8.737 -0.216 RESID 74 (L): N 124.684 124.684 121.184 3.500 RESID 74 (L): HA 5.332 5.332 5.341 -0.009 RESID 74 (L): C 172.761 172.761 174.625 -1.864 RESID 74 (L): CA 54.555 54.555 53.736 0.819 RESID 74 (L): CB 47.043 47.043 46.421 0.622 RESID 74 (L): H 8.266 8.266 8.854 -0.588 RESID 75 (F): N 126.827 126.827 122.867 3.960 RESID 75 (F): HA 5.243 5.243 5.541 -0.298 RESID 75 (F): C 174.813 174.813 174.786 0.027 RESID 75 (F): CA 57.068 57.068 56.668 0.400 RESID 75 (F): CB 42.649 42.649 43.622 -0.973 RESID 75 (F): H 9.692 9.692 9.239 0.453 RESID 76 (I): N 118.421 118.421 122.400 -3.979 RESID 76 (I): HA 5.103 5.103 5.010 0.093 RESID 76 (I): C 176.242 176.242 176.315 -0.073 RESID 76 (I): CA 59.193 59.193 59.084 0.109 RESID 76 (I): CB 40.525 40.525 40.373 0.152 RESID 76 (I): H 8.612 8.612 9.212 -0.600 RESID 77 (K): N 129.856 129.856 126.387 3.469 RESID 77 (K): HA 4.192 4.192 3.926 0.266 RESID 77 (K): C 175.887 175.887 176.418 -0.531 RESID 77 (K): CA 56.601 56.601 57.203 -0.602 RESID 77 (K): CB 30.599 30.599 29.461 1.138 RESID 77 (K): H 10.357 10.357 9.210 1.147 RESID 78 (A): N 114.323 114.323 117.571 -3.248 RESID 78 (A): HA 3.838 3.838 4.115 -0.277 RESID 78 (A): C 175.949 175.949 176.257 -0.308 RESID 78 (A): CA 53.518 53.518 53.595 -0.077 RESID 78 (A): CB 18.235 18.235 18.056 0.179 RESID 78 (A): H 9.554 9.554 8.753 0.801 RESID 79 (E): N 120.498 120.498 118.320 2.178 RESID 79 (E): HA 4.764 4.764 4.794 -0.030 RESID 79 (E): C 175.200 175.200 174.714 0.486 RESID 79 (E): CA 54.771 54.771 54.336 0.435 RESID 79 (E): CB 32.002 32.002 33.120 -1.118 RESID 79 (E): H 8.219 8.219 7.808 0.411 RESID 80 (F): N 125.962 125.962 125.428 0.534 RESID 80 (F): HA 3.392 3.392 3.574 -0.182 RESID 80 (F): C 175.280 175.280 174.619 0.661 RESID 80 (F): CA 58.259 58.259 58.250 0.009 RESID 80 (F): CB 38.548 38.548 39.113 -0.565 RESID 80 (F): H 8.935 8.935 8.741 0.194 RESID 81 (V): N 128.637 128.637 125.266 3.371 RESID 81 (V): HA 3.769 3.769 3.745 0.024 RESID 81 (V): C 174.733 174.733 175.159 -0.426 RESID 81 (V): CA 63.039 63.039 62.123 0.916 RESID 81 (V): CB 32.638 32.638 33.081 -0.443 RESID 81 (V): H 8.288 8.288 8.089 0.199 RESID 82 (G): N 100.310 100.310 104.536 -4.226 RESID 82 (G): C 172.515 172.515 172.269 0.246 RESID 82 (G): CA 45.220 45.220 44.217 1.003 RESID 82 (G): H 5.816 5.816 6.576 -0.760 RESID 83 (G): N 104.342 104.342 105.853 -1.511 RESID 83 (G): C 173.758 173.758 174.856 -1.098 RESID 83 (G): CA 43.823 43.823 43.515 0.308 RESID 83 (G): H 7.401 7.401 8.121 -0.720 RESID 84 (L): N 118.350 118.350 121.484 -3.134 RESID 84 (L): HA 3.781 3.781 4.180 -0.399 RESID 84 (L): C 178.245 178.245 178.408 -0.163 RESID 84 (L): CA 58.254 58.254 57.727 0.527 RESID 84 (L): CB 42.602 42.602 41.704 0.898 RESID 84 (L): H 8.807 8.807 8.525 0.282 RESID 85 (D): N 118.373 118.373 116.758 1.615 RESID 85 (D): HA 4.266 4.266 4.332 -0.066 RESID 85 (D): C 178.296 178.296 177.589 0.707 RESID 85 (D): CA 57.612 57.612 57.053 0.559 RESID 85 (D): CB 39.499 39.499 40.241 -0.742 RESID 85 (D): H 8.697 8.697 8.522 0.175 RESID 86 (I): N 120.495 120.495 117.974 2.521 RESID 86 (I): HA 3.846 3.846 4.040 -0.194 RESID 86 (I): C 177.657 177.657 178.121 -0.464 RESID 86 (I): CA 62.858 62.858 62.217 0.641 RESID 86 (I): CB 37.513 37.513 38.093 -0.580 RESID 86 (I): H 7.605 7.605 7.425 0.180 RESID 87 (V): N 120.596 120.596 117.876 2.720 RESID 87 (V): HA 3.307 3.307 3.709 -0.402 RESID 87 (V): C 177.629 177.629 177.898 -0.269 RESID 87 (V): CA 67.711 67.711 66.664 1.047 RESID 87 (V): CB 31.665 31.665 30.307 1.358 RESID 87 (V): H 7.934 7.934 7.631 0.303 RESID 88 (T): N 112.971 112.971 111.342 1.629 RESID 88 (T): HA 3.822 3.822 4.038 -0.216 RESID 88 (T): C 176.896 176.896 176.575 0.321 RESID 88 (T): CA 66.898 66.898 65.814 1.083 RESID 88 (T): CB 68.370 68.370 68.649 -0.279 RESID 88 (T): H 8.719 8.719 7.755 0.964 RESID 89 (K): N 123.633 123.633 122.498 1.135 RESID 89 (K): HA 4.149 4.149 4.144 0.005 RESID 89 (K): C 179.648 179.648 178.879 0.769 RESID 89 (K): CA 59.626 59.626 59.324 0.302 RESID 89 (K): CB 32.088 32.088 32.181 -0.092 RESID 89 (K): H 7.568 7.568 7.614 -0.046 RESID 90 (M): N 118.147 118.147 119.211 -1.064 RESID 90 (M): HA 4.333 4.333 4.201 0.132 RESID 90 (M): C 179.634 179.634 178.897 0.737 RESID 90 (M): CA 58.590 58.590 58.964 -0.374 RESID 90 (M): CB 34.033 34.033 32.743 1.290 RESID 90 (M): H 8.520 8.520 8.365 0.155 RESID 91 (L): N 124.789 124.789 121.939 2.850 RESID 91 (L): HA 4.200 4.200 3.923 0.277 RESID 91 (L): C 179.696 179.696 178.346 1.350 RESID 91 (L): CA 58.081 58.081 57.923 0.158 RESID 91 (L): CB 41.861 41.861 41.939 -0.078 RESID 91 (L): H 8.792 8.792 8.008 0.784 RESID 92 (E): N 118.965 118.965 117.259 1.706 RESID 92 (E): HA 4.017 4.017 4.080 -0.063 RESID 92 (E): C 178.352 178.352 178.462 -0.110 RESID 92 (E): CA 59.078 59.078 58.616 0.462 RESID 92 (E): CB 29.691 29.691 29.651 0.040 RESID 92 (E): H 7.999 7.999 7.737 0.262 RESID 93 (S): N 111.381 111.381 112.437 -1.056 RESID 93 (S): HA 4.406 4.406 4.444 -0.038 RESID 93 (S): C 175.948 175.948 175.621 0.327 RESID 93 (S): CA 59.192 59.192 58.487 0.705 RESID 93 (S): CB 64.227 64.227 63.960 0.267 RESID 93 (S): H 8.270 8.270 7.689 0.581 RESID 94 (G): N 109.172 109.172 110.113 -0.941 RESID 94 (G): C 174.906 174.906 175.006 -0.100 RESID 94 (G): CA 45.383 45.383 45.740 -0.357 RESID 94 (G): H 7.406 7.406 7.823 -0.417 RESID 95 (D): N 122.640 122.640 122.260 0.380 RESID 95 (D): HA 4.479 4.479 4.497 -0.018 RESID 95 (D): C 178.486 178.486 177.644 0.842 RESID 95 (D): CA 57.251 57.251 57.049 0.202 RESID 95 (D): CB 41.370 41.370 40.948 0.422 RESID 95 (D): H 8.337 8.337 7.699 0.638 RESID 96 (L): N 122.329 122.329 120.736 1.593 RESID 96 (L): HA 4.081 4.081 4.101 -0.020 RESID 96 (L): C 177.070 177.070 178.093 -1.023 RESID 96 (L): CA 57.960 57.960 58.506 -0.546 RESID 96 (L): CB 40.902 40.902 41.508 -0.606 RESID 96 (L): H 7.992 7.992 7.958 0.034 RESID 97 (K): N 118.159 118.159 118.377 -0.218 RESID 97 (K): HA 3.921 3.921 3.881 0.040 RESID 97 (K): C 178.245 178.245 178.853 -0.608 RESID 97 (K): CA 60.100 60.100 59.970 0.130 RESID 97 (K): CB 31.928 31.928 31.974 -0.045 RESID 97 (K): H 8.254 8.254 7.725 0.529 RESID 98 (K): N 117.677 117.677 120.132 -2.455 RESID 98 (K): HA 3.937 3.937 3.996 -0.059 RESID 98 (K): C 177.471 177.471 178.769 -1.298 RESID 98 (K): CA 59.930 59.930 59.473 0.457 RESID 98 (K): CB 32.740 32.740 32.397 0.343 RESID 98 (K): H 7.388 7.388 8.109 -0.721 RESID 99 (M): N 119.426 119.426 119.306 0.120 RESID 99 (M): HA 4.138 4.138 4.120 0.018 RESID 99 (M): C 178.018 178.018 178.481 -0.463 RESID 99 (M): CA 59.151 59.151 59.010 0.141 RESID 99 (M): CB 32.550 32.550 32.623 -0.073 RESID 99 (M): H 7.934 7.934 7.873 0.061 RESID 100 (L): N 118.006 118.006 119.012 -1.006 RESID 100 (L): HA 3.791 3.791 3.857 -0.066 RESID 100 (L): C 178.592 178.592 178.824 -0.232 RESID 100 (L): CA 58.602 58.602 58.180 0.422 RESID 100 (L): CB 40.700 40.700 41.331 -0.631 RESID 100 (L): H 8.131 8.131 7.823 0.308 RESID 101 (R): N 118.551 118.551 118.548 0.003 RESID 101 (R): HA 4.126 4.126 4.006 0.120 RESID 101 (R): C 181.117 181.117 178.488 2.629 RESID 101 (R): CA 59.277 59.277 58.865 0.412 RESID 101 (R): CB 29.792 29.792 29.650 0.142 RESID 101 (R): H 8.045 8.045 7.870 0.175 RESID 102 (D): N 122.544 122.544 120.893 1.651 RESID 102 (D): HA 4.405 4.405 4.493 -0.088 RESID 102 (D): C 178.405 178.405 178.241 0.164 RESID 102 (D): CA 57.302 57.302 56.606 0.696 RESID 102 (D): CB 40.313 40.313 40.910 -0.597 RESID 102 (D): H 8.828 8.828 8.346 0.482 RESID 103 (K): N 116.177 116.177 116.757 -0.580 RESID 103 (K): HA 4.396 4.396 4.457 -0.061 RESID 103 (K): C 176.282 176.282 176.391 -0.109 RESID 103 (K): CA 55.324 55.324 54.960 0.364 RESID 103 (K): CB 32.715 32.715 32.884 -0.169 RESID 103 (K): H 7.847 7.847 8.080 -0.233 RESID 104 (G): N 108.597 108.597 106.687 1.910 RESID 104 (G): C 174.450 174.450 174.681 -0.231 RESID 104 (G): CA 46.323 46.323 45.189 1.134 RESID 104 (G): H 7.930 7.930 7.538 0.392 RESID 105 (I): N 123.232 123.232 120.096 3.136 RESID 105 (I): HA 4.109 4.109 4.339 -0.230 RESID 105 (I): C 175.374 175.374 176.556 -1.182 RESID 105 (I): CA 60.643 60.643 60.366 0.277 RESID 105 (I): CB 38.688 38.688 39.223 -0.535 RESID 105 (I): H 8.323 8.323 8.132 0.191 RESID 106 (T): N 123.522 123.522 121.490 2.032 RESID 106 (T): HA 4.155 4.155 4.286 -0.131 RESID 106 (T): C 173.223 173.223 173.606 -0.383 RESID 106 (T): CA 63.189 63.189 63.536 -0.347 RESID 106 (T): CB 69.242 69.242 68.409 0.832 RESID 106 (T): H 8.521 8.521 8.579 -0.058 RESID 107 (C): N 120.688 120.688 122.412 -1.724 RESID 107 (C): HA 4.867 4.867 5.271 -0.404 RESID 107 (C): C 173.798 173.798 173.574 0.224 RESID 107 (C): CA 56.552 56.552 56.480 0.072 RESID 107 (C): CB 30.462 30.462 30.785 -0.323 RESID 107 (C): H 8.247 8.247 8.194 0.053 RESID 108 (R): N 122.349 122.349 121.051 1.298 RESID 108 (R): HA 4.291 4.291 4.329 -0.038 RESID 108 (R): C 175.547 175.547 176.295 -0.748 RESID 108 (R): CA 56.300 56.300 56.391 -0.091 RESID 108 (R): CB 31.276 31.276 30.732 0.544 RESID 108 (R): H 8.512 8.512 8.275 0.237 RESID 109 (D): N 121.453 121.453 119.927 1.526 RESID 109 (D): HA 4.625 4.625 4.495 0.130 RESID 109 (D): C 174.973 174.973 176.849 -1.876 RESID 109 (D): CA 54.239 54.239 55.013 -0.774 RESID 109 (D): CB 40.956 40.956 41.356 -0.400 RESID 109 (D): H 8.399 8.399 8.402 -0.003 N HA C CA CB H RESID 3 (M): -1.895 -0.500 -0.027 1.298 -0.179 -0.082 RESID 4 (V): -4.014 -0.035 0.166 0.107 0.945 -0.547 RESID 5 (K): 1.084 -0.486 -0.102 1.166 0.113 -0.026 RESID 6 (K): -1.287 0.011 -1.246 -0.619 0.606 -0.073 RESID 7 (D): -2.771 -0.062 0.475 0.003 0.463 -0.521 RESID 8 (I): 1.185 -0.328 0.101 -0.194 -0.276 0.046 RESID 9 (D): -1.060 -0.190 0.068 0.459 0.755 0.039 RESID 10 (D): -1.162 -0.150 0.825 -0.276 -1.084 0.316 RESID 11 (T): 0.691 0.037 -0.771 -0.082 -0.520 0.168 RESID 12 (I): 1.272 -0.036 -0.010 0.029 -0.035 0.227 RESID 13 (K): -3.480 -0.050 -0.183 -0.322 0.196 0.252 RESID 14 (S): -0.046 -0.015 -0.231 -0.031 0.461 -0.017 RESID 15 (E): 0.069 0.243 0.634 -1.258 0.001 0.146 RESID 16 (D): 3.081 -0.444 1.123 2.719 -1.565 -0.047 RESID 17 (V): 0.035 -0.094 0.294 1.250 0.228 0.783 RESID 18 (V): -1.218 0.117 -0.219 -0.377 -0.170 -0.292 RESID 19 (T): 2.226 0.475 -1.760 -2.034 0.635 0.178 RESID 20 (F): -0.234 -0.036 0.286 -0.416 -0.015 -0.395 RESID 21 (I): -1.662 -0.083 -0.283 0.131 1.117 -0.402 RESID 22 (K): -6.273 0.003 -0.254 0.602 1.593 0.107 RESID 23 (G): 8.565 ----- -1.762 -0.070 ----- 1.086 RESID 24 (L): -2.996 0.203 0.824 -0.849 1.457 -1.210 RESID 25 (P): ----- -0.557 0.029 1.769 -0.535 ----- RESID 26 (E): -6.472 -0.078 -0.024 -0.179 -0.895 0.390 RESID 27 (A): -0.607 -0.095 -2.585 1.030 -0.312 0.414 RESID 28 (P): ----- 0.159 2.124 0.334 -0.559 ----- RESID 29 (M): 0.403 0.216 -1.202 -1.738 0.143 0.088 RESID 30 (C): -1.806 0.260 1.482 0.434 2.079 -0.079 RESID 31 (A): ----- 0.088 1.950 0.004 0.199 ----- RESID 32 (Y): 5.237 0.053 0.522 -0.822 -0.361 0.712 RESID 33 (S): 10.108 -0.218 -1.369 1.990 0.182 2.452 RESID 34 (K): -1.484 -0.185 -1.508 0.939 -0.209 0.179 RESID 35 (R): -2.452 0.055 -1.227 0.536 -0.046 -0.613 RESID 36 (M): -1.113 -0.088 -1.626 -0.026 -0.228 -0.183 RESID 37 (I): -0.323 0.028 -0.484 -1.726 -1.253 0.396 RESID 38 (D): -0.682 -0.033 1.451 -0.154 -0.769 0.680 RESID 39 (V): 1.315 -0.129 -0.734 0.592 -0.237 0.408 RESID 40 (L): -0.671 -0.226 0.731 0.331 -0.395 0.432 RESID 41 (E): -2.164 0.052 2.068 0.010 -0.377 0.178 RESID 42 (A): 3.328 -0.048 1.547 0.811 -1.175 0.364 RESID 43 (L): 0.324 -0.072 0.382 0.834 1.187 -0.025 RESID 44 (G): 1.855 ----- 0.456 1.133 ----- 0.419 RESID 45 (L): -0.362 -0.381 0.265 0.985 -0.403 -0.540 RESID 46 (E): -0.955 0.181 0.568 -0.501 -0.141 -0.414 RESID 47 (Y): 0.562 0.062 -0.672 0.307 0.934 0.094 RESID 48 (T): -0.007 -0.176 -0.937 0.806 0.108 0.182 RESID 49 (S): 0.827 0.499 0.371 -1.111 1.829 0.123 RESID 50 (F): -0.673 0.097 -0.806 0.076 1.910 -0.369 RESID 51 (D): -2.985 -0.066 0.986 0.241 0.311 -0.383 RESID 52 (V): -0.995 0.141 0.169 -1.111 -0.140 0.899 RESID 53 (L): -0.965 -0.065 1.023 -0.438 -0.754 0.378 RESID 54 (A): -1.550 -0.001 0.349 0.300 0.070 -0.230 RESID 55 (H): -1.940 0.305 1.152 -0.578 1.618 -0.990 RESID 56 (P): ----- 0.151 ----- -0.196 -0.201 ----- RESID 57 (V): ----- 0.180 -0.541 -0.811 -0.088 1.700 RESID 58 (V): 1.303 -0.130 -0.286 -1.143 -0.159 -0.403 RESID 59 (R): -0.450 -0.211 -0.011 0.823 0.335 -0.288 RESID 60 (S): -4.130 -0.037 -0.690 -0.952 -0.267 -0.277 RESID 61 (Y): -0.687 -0.219 0.412 0.026 0.847 -0.148 RESID 62 (V): -3.162 0.190 -0.668 -1.009 0.109 0.143 RESID 63 (K): -1.305 0.099 -1.428 -0.784 0.525 -0.659 RESID 64 (E): 0.827 -0.140 -0.430 -0.415 -0.403 -0.087 RESID 65 (V): -0.092 -0.219 0.224 0.489 -0.559 -0.260 RESID 66 (S): -1.697 -0.393 -0.291 1.285 1.052 0.045 RESID 67 (E): -0.139 -0.394 -0.829 0.934 -0.089 -0.332 RESID 68 (W): -2.547 0.512 ----- -1.473 1.192 0.084 RESID 69 (P): ----- 0.250 0.279 -0.438 -0.138 ----- RESID 70 (T): -1.276 0.050 -1.928 -1.577 0.995 -0.278 RESID 71 (I): -2.874 -0.030 -0.016 -1.388 1.156 -0.016 RESID 72 (P): ----- 0.414 -0.314 0.015 4.735 ----- RESID 73 (Q): -3.739 -0.191 0.281 0.973 1.118 -0.216 RESID 74 (L): 3.500 -0.009 -1.864 0.819 0.622 -0.588 RESID 75 (F): 3.960 -0.298 0.027 0.400 -0.973 0.453 RESID 76 (I): -3.979 0.093 -0.073 0.109 0.152 -0.600 RESID 77 (K): 3.469 0.266 -0.531 -0.602 1.138 1.147 RESID 78 (A): -3.248 -0.277 -0.308 -0.077 0.179 0.801 RESID 79 (E): 2.178 -0.030 0.486 0.435 -1.118 0.411 RESID 80 (F): 0.534 -0.182 0.661 0.009 -0.565 0.194 RESID 81 (V): 3.371 0.024 -0.426 0.916 -0.443 0.199 RESID 82 (G): -4.226 ----- 0.246 1.003 ----- -0.760 RESID 83 (G): -1.511 ----- -1.098 0.308 ----- -0.720 RESID 84 (L): -3.134 -0.399 -0.163 0.527 0.898 0.282 RESID 85 (D): 1.615 -0.066 0.707 0.559 -0.742 0.175 RESID 86 (I): 2.521 -0.194 -0.464 0.641 -0.580 0.180 RESID 87 (V): 2.720 -0.402 -0.269 1.047 1.358 0.303 RESID 88 (T): 1.629 -0.216 0.321 1.083 -0.279 0.964 RESID 89 (K): 1.135 0.005 0.769 0.302 -0.092 -0.046 RESID 90 (M): -1.064 0.132 0.737 -0.374 1.290 0.155 RESID 91 (L): 2.850 0.277 1.350 0.158 -0.078 0.784 RESID 92 (E): 1.706 -0.063 -0.110 0.462 0.040 0.262 RESID 93 (S): -1.056 -0.038 0.327 0.705 0.267 0.581 RESID 94 (G): -0.941 ----- -0.100 -0.357 ----- -0.417 RESID 95 (D): 0.380 -0.018 0.842 0.202 0.422 0.638 RESID 96 (L): 1.593 -0.020 -1.023 -0.546 -0.606 0.034 RESID 97 (K): -0.218 0.040 -0.608 0.130 -0.045 0.529 RESID 98 (K): -2.455 -0.059 -1.298 0.457 0.343 -0.721 RESID 99 (M): 0.120 0.018 -0.463 0.141 -0.073 0.061 RESID 100 (L): -1.006 -0.066 -0.232 0.422 -0.631 0.308 RESID 101 (R): 0.003 0.120 2.629 0.412 0.142 0.175 RESID 102 (D): 1.651 -0.088 0.164 0.696 -0.597 0.482 RESID 103 (K): -0.580 -0.061 -0.109 0.364 -0.169 -0.233 RESID 104 (G): 1.910 ----- -0.231 1.134 ----- 0.392 RESID 105 (I): 3.136 -0.230 -1.182 0.277 -0.535 0.191 RESID 106 (T): 2.032 -0.131 -0.383 -0.347 0.832 -0.058 RESID 107 (C): -1.724 -0.404 0.224 0.072 -0.323 0.053 RESID 108 (R): 1.298 -0.038 -0.748 -0.091 0.544 0.237 RESID 109 (D): 1.526 0.130 -1.876 -0.774 -0.400 -0.003 DATA CS_STAT_INFO N RMS: 2.578 ppm Count: 100 Average Difference: 0.144 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 114 Average Difference: 0.018 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.929 ppm Count: 106 Average Difference: 0.068 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 0.817 ppm Count: 108 Average Difference: -0.109 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 102 Average Difference: -0.161 +/- 0.868 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 101 Average Difference: -0.095 +/- 0.525 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.340 0.072 RESID 2 (A): C 177.283 177.283 176.663 0.620 RESID 2 (A): CA 52.284 52.284 51.895 0.389 RESID 2 (A): CB 19.504 19.504 19.606 -0.102 RESID 3 (M): N 121.052 121.052 125.251 -4.199 RESID 3 (M): HA 4.458 4.458 5.007 -0.549 RESID 3 (M): C 175.185 175.185 175.120 0.065 RESID 3 (M): CA 56.001 56.001 54.610 1.391 RESID 3 (M): CB 34.282 34.282 34.711 -0.429 RESID 3 (M): H 8.313 8.313 8.274 0.039 RESID 4 (V): N 116.976 116.976 120.160 -3.184 RESID 4 (V): HA 4.642 4.642 4.710 -0.068 RESID 4 (V): C 176.976 176.976 176.524 0.452 RESID 4 (V): CA 59.752 59.752 59.295 0.457 RESID 4 (V): CB 34.878 34.878 34.068 0.810 RESID 4 (V): H 8.432 8.432 8.955 -0.523 RESID 5 (K): N 123.795 123.795 123.105 0.690 RESID 5 (K): HA 3.586 3.586 4.072 -0.486 RESID 5 (K): C 178.205 178.205 178.203 0.002 RESID 5 (K): CA 61.062 61.062 60.006 1.056 RESID 5 (K): CB 32.223 32.223 32.111 0.112 RESID 5 (K): H 8.725 8.725 8.792 -0.067 RESID 6 (K): N 117.559 117.559 118.582 -1.023 RESID 6 (K): HA 4.074 4.074 4.088 -0.014 RESID 6 (K): C 176.976 176.976 178.592 -1.616 RESID 6 (K): CA 59.019 59.019 59.116 -0.097 RESID 6 (K): CB 32.658 32.658 31.817 0.841 RESID 6 (K): H 8.395 8.395 8.414 -0.019 RESID 7 (D): N 116.710 116.710 119.433 -2.723 RESID 7 (D): HA 4.364 4.364 4.492 -0.128 RESID 7 (D): C 179.180 179.180 178.590 0.590 RESID 7 (D): CA 57.410 57.410 57.270 0.140 RESID 7 (D): CB 40.875 40.875 40.530 0.345 RESID 7 (D): H 7.415 7.415 8.062 -0.647 RESID 8 (I): N 120.990 120.990 120.032 0.958 RESID 8 (I): HA 3.277 3.277 3.598 -0.321 RESID 8 (I): C 177.537 177.537 177.327 0.210 RESID 8 (I): CA 64.560 64.560 64.934 -0.374 RESID 8 (I): CB 37.069 37.069 37.461 -0.391 RESID 8 (I): H 7.302 7.302 7.334 -0.032 RESID 9 (D): N 120.214 120.214 120.971 -0.757 RESID 9 (D): HA 4.207 4.207 4.432 -0.225 RESID 9 (D): C 178.564 178.564 178.413 0.151 RESID 9 (D): CA 58.008 58.008 57.815 0.193 RESID 9 (D): CB 41.882 41.882 41.213 0.669 RESID 9 (D): H 7.884 7.884 8.027 -0.143 RESID 10 (D): N 117.314 117.314 118.630 -1.316 RESID 10 (D): HA 4.324 4.324 4.433 -0.109 RESID 10 (D): C 179.340 179.340 178.529 0.811 RESID 10 (D): CA 57.186 57.186 57.108 0.078 RESID 10 (D): CB 39.913 39.913 41.067 -1.154 RESID 10 (D): H 8.856 8.856 8.288 0.568 RESID 11 (T): N 119.032 119.032 117.011 2.021 RESID 11 (T): HA 4.061 4.061 4.051 0.010 RESID 11 (T): C 175.574 175.574 176.470 -0.896 RESID 11 (T): CA 67.210 67.210 67.145 0.065 RESID 11 (T): CB 68.319 68.319 68.824 -0.505 RESID 11 (T): H 7.670 7.670 7.793 -0.123 RESID 12 (I): N 122.228 122.228 120.870 1.358 RESID 12 (I): HA 3.639 3.639 3.729 -0.090 RESID 12 (I): C 177.455 177.455 177.605 -0.150 RESID 12 (I): CA 64.909 64.909 64.992 -0.083 RESID 12 (I): CB 37.578 37.578 37.625 -0.047 RESID 12 (I): H 8.303 8.303 8.392 -0.089 RESID 13 (K): N 114.462 114.462 117.559 -3.097 RESID 13 (K): HA 4.134 4.134 4.224 -0.090 RESID 13 (K): C 177.547 177.547 177.168 0.379 RESID 13 (K): CA 58.400 58.400 58.165 0.235 RESID 13 (K): CB 33.006 33.006 32.857 0.149 RESID 13 (K): H 7.709 7.709 7.522 0.187 RESID 14 (S): N 112.642 112.642 112.331 0.311 RESID 14 (S): HA 4.551 4.551 4.531 0.020 RESID 14 (S): C 174.532 174.532 174.188 0.344 RESID 14 (S): CA 59.744 59.744 58.791 0.953 RESID 14 (S): CB 65.009 65.009 65.090 -0.081 RESID 14 (S): H 7.749 7.749 7.670 0.079 RESID 15 (E): N 121.266 121.266 121.834 -0.568 RESID 15 (E): HA 4.564 4.564 4.450 0.114 RESID 15 (E): C 176.789 176.789 176.004 0.785 RESID 15 (E): CA 54.445 54.445 55.442 -0.997 RESID 15 (E): CB 30.326 30.326 30.943 -0.617 RESID 15 (E): H 8.101 8.101 7.918 0.183 RESID 16 (D): N 122.253 122.253 120.302 1.951 RESID 16 (D): HA 4.340 4.340 4.776 -0.436 RESID 16 (D): C 176.469 176.469 175.884 0.585 RESID 16 (D): CA 58.759 58.759 56.505 2.254 RESID 16 (D): CB 40.818 40.818 42.139 -1.321 RESID 16 (D): H 8.685 8.685 8.832 -0.147 RESID 17 (V): N 118.536 118.536 117.833 0.703 RESID 17 (V): HA 4.915 4.915 4.896 0.019 RESID 17 (V): C 174.452 174.452 173.917 0.535 RESID 17 (V): CA 61.903 61.903 61.330 0.573 RESID 17 (V): CB 34.377 34.377 34.916 -0.539 RESID 17 (V): H 8.547 8.547 7.778 0.769 RESID 18 (V): N 125.917 125.917 127.391 -1.474 RESID 18 (V): HA 5.255 5.255 5.275 -0.020 RESID 18 (V): C 174.158 174.158 174.487 -0.329 RESID 18 (V): CA 60.102 60.102 60.633 -0.531 RESID 18 (V): CB 36.055 36.055 36.016 0.040 RESID 18 (V): H 8.755 8.755 9.063 -0.308 RESID 19 (T): N 120.107 120.107 118.030 2.077 RESID 19 (T): HA 5.795 5.795 5.272 0.523 RESID 19 (T): C 171.126 171.126 172.695 -1.569 RESID 19 (T): CA 58.118 58.118 59.633 -1.515 RESID 19 (T): CB 72.547 72.547 71.221 1.326 RESID 19 (T): H 8.938 8.938 8.509 0.429 RESID 20 (F): N 125.287 125.287 124.077 1.210 RESID 20 (F): HA 5.504 5.504 5.556 -0.052 RESID 20 (F): C 175.200 175.200 175.000 0.200 RESID 20 (F): CA 56.498 56.498 56.781 -0.283 RESID 20 (F): CB 41.661 41.661 41.638 0.023 RESID 20 (F): H 8.230 8.230 8.393 -0.163 RESID 21 (I): N 114.660 114.660 116.043 -1.383 RESID 21 (I): HA 4.812 4.812 4.889 -0.077 RESID 21 (I): C 173.918 173.918 174.355 -0.437 RESID 21 (I): CA 59.363 59.363 59.252 0.111 RESID 21 (I): CB 43.820 43.820 42.767 1.054 RESID 21 (I): H 9.042 9.042 9.425 -0.383 RESID 22 (K): N 117.197 117.197 122.950 -5.753 RESID 22 (K): HA 4.603 4.603 4.433 0.170 RESID 22 (K): C 175.935 175.935 175.858 0.077 RESID 22 (K): CA 56.698 56.698 56.186 0.512 RESID 22 (K): CB 33.193 33.193 31.105 2.088 RESID 22 (K): H 8.581 8.581 8.673 -0.092 RESID 23 (G): N 117.108 117.108 108.018 9.090 RESID 23 (G): C 170.793 170.793 172.580 -1.787 RESID 23 (G): CA 44.637 44.637 44.707 -0.070 RESID 23 (G): H 9.178 9.178 7.712 1.466 RESID 24 (L): N 117.859 117.859 121.085 -3.226 RESID 24 (L): HA 4.860 4.860 4.571 0.289 RESID 24 (L): C 176.709 176.709 175.902 0.807 RESID 24 (L): CA 51.950 51.950 53.235 -1.285 RESID 24 (L): CB 43.008 43.008 41.404 1.603 RESID 24 (L): H 7.162 7.162 8.050 -0.888 RESID 25 (P): HA 3.953 3.953 4.457 -0.504 RESID 25 (P): C 177.190 177.190 177.622 -0.432 RESID 25 (P): CA 66.322 66.322 65.061 1.261 RESID 25 (P): CB 31.724 31.724 32.291 -0.567 RESID 26 (E): N 111.260 111.260 117.523 -6.263 RESID 26 (E): HA 4.205 4.205 4.187 0.018 RESID 26 (E): C 176.429 176.429 176.593 -0.164 RESID 26 (E): CA 56.743 56.743 57.805 -1.062 RESID 26 (E): CB 28.698 28.698 29.315 -0.617 RESID 26 (E): H 8.807 8.807 8.329 0.478 RESID 27 (A): N 122.547 122.547 123.311 -0.764 RESID 27 (A): HA 4.587 4.587 4.623 -0.036 RESID 27 (A): C 172.342 172.342 174.961 -2.619 RESID 27 (A): CA 50.884 50.884 49.955 0.929 RESID 27 (A): CB 18.695 18.695 18.803 -0.108 RESID 27 (A): H 7.856 7.856 7.728 0.128 RESID 28 (P): HA 4.642 4.642 4.604 0.038 RESID 28 (P): C 178.512 178.512 176.440 2.072 RESID 28 (P): CA 63.106 63.106 62.626 0.480 RESID 28 (P): CB 32.065 32.065 32.778 -0.713 RESID 29 (M): N 119.426 119.426 119.680 -0.254 RESID 29 (M): HA 4.758 4.758 4.506 0.252 RESID 29 (M): C 175.374 175.374 176.421 -1.047 RESID 29 (M): CA 54.594 54.594 56.601 -2.007 RESID 29 (M): CB 33.036 33.036 32.712 0.325 RESID 29 (M): H 8.828 8.828 8.708 0.120 RESID 30 (C): N 116.089 116.089 117.986 -1.897 RESID 30 (C): HA 4.852 4.852 4.590 0.262 RESID 30 (C): C 176.028 176.028 174.473 1.555 RESID 30 (C): CA 58.725 58.725 58.162 0.563 RESID 30 (C): CB 33.259 33.259 31.426 1.833 RESID 30 (C): H 7.455 7.455 7.604 -0.149 RESID 31 (A): HA 4.080 4.080 3.942 0.138 RESID 31 (A): C 180.222 180.222 178.642 1.580 RESID 31 (A): CA 54.694 54.694 55.019 -0.325 RESID 31 (A): CB 18.681 18.681 18.276 0.405 RESID 32 (Y): N 121.972 121.972 116.842 5.130 RESID 32 (Y): HA 4.333 4.333 4.239 0.094 RESID 32 (Y): C 178.673 178.673 178.172 0.501 RESID 32 (Y): CA 59.929 59.929 61.095 -1.166 RESID 32 (Y): CB 37.037 37.037 37.496 -0.459 RESID 32 (Y): H 8.846 8.846 8.341 0.505 RESID 33 (S): N 125.375 125.375 115.409 9.966 RESID 33 (S): HA 4.013 4.013 4.201 -0.188 RESID 33 (S): C 174.906 174.906 176.349 -1.443 RESID 33 (S): CA 64.417 64.417 62.653 1.764 RESID 33 (S): CB 62.687 62.687 62.497 0.190 RESID 33 (S): H 10.272 10.272 8.007 2.265 RESID 34 (K): N 121.216 121.216 122.752 -1.536 RESID 34 (K): HA 3.853 3.853 4.032 -0.179 RESID 34 (K): C 177.083 177.083 178.652 -1.569 RESID 34 (K): CA 59.663 59.663 58.742 0.921 RESID 34 (K): CB 32.150 32.150 32.236 -0.086 RESID 34 (K): H 8.024 8.024 8.085 -0.061 RESID 35 (R): N 117.269 117.269 119.544 -2.275 RESID 35 (R): HA 4.149 4.149 4.061 0.088 RESID 35 (R): C 178.058 178.058 178.829 -0.771 RESID 35 (R): CA 58.976 58.976 58.456 0.520 RESID 35 (R): CB 29.712 29.712 29.631 0.081 RESID 35 (R): H 7.559 7.559 8.180 -0.621 RESID 36 (M): N 117.954 117.954 119.623 -1.669 RESID 36 (M): HA 4.068 4.068 4.157 -0.089 RESID 36 (M): C 176.963 176.963 177.783 -0.820 RESID 36 (M): CA 58.195 58.195 58.139 0.056 RESID 36 (M): CB 31.742 31.742 32.280 -0.538 RESID 36 (M): H 8.027 8.027 8.323 -0.296 RESID 37 (I): N 118.650 118.650 119.093 -0.443 RESID 37 (I): HA 3.520 3.520 3.486 0.034 RESID 37 (I): C 177.631 177.631 178.078 -0.447 RESID 37 (I): CA 61.873 61.873 63.620 -1.747 RESID 37 (I): CB 35.172 35.172 36.375 -1.203 RESID 37 (I): H 7.825 7.825 7.538 0.287 RESID 38 (D): N 119.229 119.229 120.862 -1.633 RESID 38 (D): HA 4.330 4.330 4.333 -0.003 RESID 38 (D): C 180.208 180.208 178.594 1.614 RESID 38 (D): CA 57.530 57.530 57.597 -0.067 RESID 38 (D): CB 39.970 39.970 40.754 -0.784 RESID 38 (D): H 8.629 8.629 8.432 0.197 RESID 39 (V): N 121.475 121.475 120.449 1.026 RESID 39 (V): HA 3.575 3.575 3.621 -0.046 RESID 39 (V): C 177.056 177.056 177.970 -0.914 RESID 39 (V): CA 66.810 66.810 66.652 0.158 RESID 39 (V): CB 31.495 31.495 31.678 -0.183 RESID 39 (V): H 7.879 7.879 7.737 0.142 RESID 40 (L): N 118.145 118.145 119.102 -0.957 RESID 40 (L): HA 3.774 3.774 3.891 -0.117 RESID 40 (L): C 179.794 179.794 179.077 0.717 RESID 40 (L): CA 58.164 58.164 58.184 -0.020 RESID 40 (L): CB 40.597 40.597 41.126 -0.529 RESID 40 (L): H 7.574 7.574 7.607 -0.033 RESID 41 (E): N 116.305 116.305 119.038 -2.733 RESID 41 (E): HA 4.297 4.297 4.214 0.083 RESID 41 (E): C 181.117 181.117 179.261 1.856 RESID 41 (E): CA 58.552 58.552 59.041 -0.489 RESID 41 (E): CB 29.121 29.121 29.768 -0.647 RESID 41 (E): H 8.871 8.871 8.704 0.167 RESID 42 (A): N 124.797 124.797 122.247 2.550 RESID 42 (A): HA 4.165 4.165 4.190 -0.025 RESID 42 (A): C 180.275 180.275 178.867 1.408 RESID 42 (A): CA 54.980 54.980 54.197 0.783 RESID 42 (A): CB 17.659 17.659 18.908 -1.249 RESID 42 (A): H 8.285 8.285 8.052 0.233 RESID 43 (L): N 115.767 115.767 116.659 -0.892 RESID 43 (L): HA 4.249 4.249 4.371 -0.122 RESID 43 (L): C 177.177 177.177 177.376 -0.199 RESID 43 (L): CA 55.406 55.406 54.841 0.565 RESID 43 (L): CB 43.483 43.483 42.479 1.004 RESID 43 (L): H 7.528 7.528 8.049 -0.521 RESID 44 (G): N 108.593 108.593 107.252 1.341 RESID 44 (G): C 175.011 175.011 174.587 0.424 RESID 44 (G): CA 46.341 46.341 45.411 0.930 RESID 44 (G): H 7.927 7.927 7.564 0.363 RESID 45 (L): N 117.269 117.269 118.138 -0.869 RESID 45 (L): HA 4.452 4.452 4.834 -0.382 RESID 45 (L): C 176.976 176.976 176.904 0.072 RESID 45 (L): CA 54.400 54.400 54.027 0.373 RESID 45 (L): CB 42.716 42.716 42.776 -0.060 RESID 45 (L): H 7.482 7.482 8.245 -0.763 RESID 46 (E): N 121.177 121.177 120.895 0.282 RESID 46 (E): HA 4.463 4.463 4.372 0.091 RESID 46 (E): C 176.135 176.135 175.037 1.098 RESID 46 (E): CA 55.524 55.524 55.505 0.019 RESID 46 (E): CB 30.233 30.233 31.083 -0.850 RESID 46 (E): H 8.250 8.250 8.703 -0.453 RESID 47 (Y): N 119.617 119.617 119.961 -0.344 RESID 47 (Y): HA 5.298 5.298 5.209 0.089 RESID 47 (Y): C 173.798 173.798 174.799 -1.001 RESID 47 (Y): CA 55.824 55.824 55.386 0.438 RESID 47 (Y): CB 41.071 41.071 40.098 0.973 RESID 47 (Y): H 7.874 7.874 7.709 0.165 RESID 48 (T): N 117.577 117.577 117.790 -0.213 RESID 48 (T): HA 4.266 4.266 4.608 -0.342 RESID 48 (T): C 171.941 171.941 173.100 -1.159 RESID 48 (T): CA 62.299 62.299 61.752 0.547 RESID 48 (T): CB 70.899 70.899 71.194 -0.295 RESID 48 (T): H 8.549 8.549 8.606 -0.057 RESID 49 (S): N 121.488 121.488 121.203 0.285 RESID 49 (S): HA 5.516 5.516 5.024 0.492 RESID 49 (S): C 173.691 173.691 173.381 0.310 RESID 49 (S): CA 55.758 55.758 56.718 -0.960 RESID 49 (S): CB 66.386 66.386 64.571 1.815 RESID 49 (S): H 8.536 8.536 8.548 -0.012 RESID 50 (F): N 124.791 124.791 123.985 0.806 RESID 50 (F): HA 4.715 4.715 4.692 0.023 RESID 50 (F): C 173.608 173.608 174.625 -1.017 RESID 50 (F): CA 57.339 57.339 56.978 0.361 RESID 50 (F): CB 43.529 43.529 42.260 1.269 RESID 50 (F): H 8.627 8.627 8.902 -0.275 RESID 51 (D): N 120.606 120.606 125.248 -4.642 RESID 51 (D): HA 5.370 5.370 5.228 0.142 RESID 51 (D): C 178.779 178.779 177.800 0.979 RESID 51 (D): CA 52.234 52.234 53.166 -0.932 RESID 51 (D): CB 42.175 42.175 40.435 1.740 RESID 51 (D): H 8.415 8.415 8.770 -0.355 RESID 52 (V): N 119.623 119.623 118.094 1.529 RESID 52 (V): HA 4.106 4.106 4.045 0.061 RESID 52 (V): C 176.682 176.682 177.552 -0.870 RESID 52 (V): CA 63.327 63.327 64.630 -1.303 RESID 52 (V): CB 31.774 31.774 31.718 0.056 RESID 52 (V): H 9.307 9.307 8.251 1.056 RESID 53 (L): N 118.392 118.392 121.184 -2.792 RESID 53 (L): HA 4.258 4.258 4.143 0.115 RESID 53 (L): C 179.153 179.153 177.650 1.503 RESID 53 (L): CA 55.763 55.763 57.016 -1.253 RESID 53 (L): CB 41.035 41.035 41.357 -0.322 RESID 53 (L): H 9.008 9.008 8.227 0.781 RESID 54 (A): N 119.577 119.577 116.464 3.113 RESID 54 (A): HA 4.240 4.240 4.348 -0.108 RESID 54 (A): C 177.657 177.657 177.224 0.433 RESID 54 (A): CA 53.388 53.388 52.343 1.046 RESID 54 (A): CB 20.119 20.119 19.792 0.327 RESID 54 (A): H 7.304 7.304 7.879 -0.575 RESID 55 (H): N 114.383 114.383 117.337 -2.954 RESID 55 (H): HA 5.124 5.124 4.831 0.293 RESID 55 (H): C 174.238 174.238 173.095 1.143 RESID 55 (H): CA 54.094 54.094 54.547 -0.453 RESID 55 (H): CB 33.789 33.789 32.632 1.157 RESID 55 (H): H 6.894 6.894 7.660 -0.766 RESID 56 (P): HA 4.326 4.326 4.268 0.058 RESID 56 (P): CA 65.262 65.262 65.393 -0.131 RESID 56 (P): CB 32.041 32.041 32.416 -0.375 RESID 57 (V): HA 3.987 3.987 3.795 0.192 RESID 57 (V): C 177.804 177.804 178.470 -0.666 RESID 57 (V): CA 65.327 65.327 66.283 -0.956 RESID 57 (V): CB 31.221 31.221 31.201 0.020 RESID 57 (V): H 9.778 9.778 8.003 1.775 RESID 58 (V): N 120.641 120.641 119.429 1.212 RESID 58 (V): HA 3.532 3.532 3.589 -0.057 RESID 58 (V): C 177.270 177.270 177.714 -0.444 RESID 58 (V): CA 65.910 65.910 66.608 -0.698 RESID 58 (V): CB 31.422 31.422 31.613 -0.191 RESID 58 (V): H 7.540 7.540 7.712 -0.172 RESID 59 (R): N 118.263 118.263 118.635 -0.372 RESID 59 (R): HA 3.914 3.914 4.007 -0.093 RESID 59 (R): C 178.579 178.579 178.496 0.083 RESID 59 (R): CA 59.979 59.979 59.218 0.762 RESID 59 (R): CB 29.952 29.952 29.454 0.498 RESID 59 (R): H 7.536 7.536 7.655 -0.119 RESID 60 (S): N 113.091 113.091 116.384 -3.293 RESID 60 (S): HA 4.161 4.161 4.127 0.034 RESID 60 (S): C 175.761 175.761 176.232 -0.471 RESID 60 (S): CA 61.435 61.435 61.519 -0.084 RESID 60 (S): CB 62.721 62.721 63.208 -0.487 RESID 60 (S): H 8.204 8.204 8.532 -0.328 RESID 61 (Y): N 123.436 123.436 122.933 0.503 RESID 61 (Y): HA 3.882 3.882 4.060 -0.178 RESID 61 (Y): C 177.731 177.731 177.441 0.290 RESID 61 (Y): CA 62.028 62.028 61.918 0.110 RESID 61 (Y): CB 39.155 39.155 38.393 0.762 RESID 61 (Y): H 8.024 8.024 8.121 -0.097 RESID 62 (V): N 115.253 115.253 118.619 -3.366 RESID 62 (V): HA 3.529 3.529 3.421 0.108 RESID 62 (V): C 176.990 176.990 177.886 -0.896 RESID 62 (V): CA 65.224 65.224 66.568 -1.344 RESID 62 (V): CB 31.436 31.436 30.986 0.450 RESID 62 (V): H 7.754 7.754 7.985 -0.231 RESID 63 (K): N 117.543 117.543 119.802 -2.259 RESID 63 (K): HA 4.029 4.029 4.049 -0.020 RESID 63 (K): C 177.549 177.549 179.344 -1.795 RESID 63 (K): CA 58.327 58.327 59.087 -0.760 RESID 63 (K): CB 32.761 32.761 32.198 0.563 RESID 63 (K): H 7.367 7.367 7.568 -0.201 RESID 64 (E): N 116.093 116.093 116.629 -0.536 RESID 64 (E): HA 4.114 4.114 4.147 -0.033 RESID 64 (E): C 177.547 177.547 178.040 -0.493 RESID 64 (E): CA 57.505 57.505 58.676 -1.171 RESID 64 (E): CB 30.377 30.377 30.351 0.026 RESID 64 (E): H 7.701 7.701 8.124 -0.423 RESID 65 (V): N 116.739 116.739 118.528 -1.789 RESID 65 (V): HA 3.835 3.835 3.932 -0.097 RESID 65 (V): C 176.335 176.335 177.152 -0.817 RESID 65 (V): CA 63.496 63.496 63.657 -0.161 RESID 65 (V): CB 32.243 32.243 32.138 0.105 RESID 65 (V): H 7.608 7.608 7.778 -0.170 RESID 66 (S): N 114.353 114.353 115.782 -1.429 RESID 66 (S): HA 4.230 4.230 4.355 -0.125 RESID 66 (S): C 174.345 174.345 175.456 -1.111 RESID 66 (S): CA 58.038 58.038 60.525 -2.487 RESID 66 (S): CB 63.898 63.898 63.508 0.390 RESID 66 (S): H 7.526 7.526 7.849 -0.323 RESID 67 (E): N 121.681 121.681 114.981 6.700 RESID 67 (E): HA 3.865 3.865 3.860 0.005 RESID 67 (E): C 175.748 175.748 175.281 0.467 RESID 67 (E): CA 57.845 57.845 57.825 0.020 RESID 67 (E): CB 29.380 29.380 27.574 1.806 RESID 67 (E): H 7.966 7.966 8.047 -0.081 RESID 68 (W): N 119.264 119.264 121.741 -2.477 RESID 68 (W): HA 4.935 4.935 4.647 0.288 RESID 68 (W): CA 53.856 53.856 55.441 -1.585 RESID 68 (W): CB 30.717 30.717 29.990 0.727 RESID 68 (W): H 7.633 7.633 7.270 0.363 RESID 69 (P): HA 4.442 4.442 4.387 0.055 RESID 69 (P): C 176.375 176.375 176.457 -0.082 RESID 69 (P): CA 63.567 63.567 62.927 0.640 RESID 69 (P): CB 31.513 31.513 32.164 -0.651 RESID 70 (T): N 114.312 114.312 116.833 -2.521 RESID 70 (T): HA 4.344 4.344 4.235 0.109 RESID 70 (T): C 172.275 172.275 174.028 -1.753 RESID 70 (T): CA 61.465 61.465 63.201 -1.736 RESID 70 (T): CB 70.433 70.433 69.537 0.896 RESID 70 (T): H 7.162 7.162 7.423 -0.261 RESID 71 (I): N 123.770 123.770 125.409 -1.639 RESID 71 (I): HA 4.502 4.502 4.551 -0.049 RESID 71 (I): C 175.106 175.106 175.231 -0.125 RESID 71 (I): CA 55.755 55.755 56.913 -1.158 RESID 71 (I): CB 40.077 40.077 38.849 1.228 RESID 71 (I): H 8.398 8.398 8.276 0.122 RESID 72 (P): HA 5.558 5.558 5.156 0.402 RESID 72 (P): C 175.507 175.507 175.709 -0.202 RESID 72 (P): CA 62.438 62.438 62.402 0.036 RESID 72 (P): CB 37.656 37.656 33.258 4.398 RESID 73 (Q): N 112.013 112.013 116.714 -4.701 RESID 73 (Q): HA 5.092 5.092 5.245 -0.152 RESID 73 (Q): C 174.559 174.559 174.251 0.308 RESID 73 (Q): CA 55.529 55.529 54.347 1.182 RESID 73 (Q): CB 34.440 34.440 33.327 1.113 RESID 73 (Q): H 8.521 8.521 8.475 0.046 RESID 74 (L): N 124.684 124.684 121.218 3.466 RESID 74 (L): HA 5.332 5.332 5.413 -0.081 RESID 74 (L): C 172.761 172.761 174.523 -1.762 RESID 74 (L): CA 54.555 54.555 53.752 0.803 RESID 74 (L): CB 47.043 47.043 46.611 0.432 RESID 74 (L): H 8.266 8.266 8.602 -0.336 RESID 75 (F): N 126.827 126.827 122.648 4.179 RESID 75 (F): HA 5.243 5.243 5.279 -0.036 RESID 75 (F): C 174.813 174.813 174.515 0.298 RESID 75 (F): CA 57.068 57.068 56.765 0.303 RESID 75 (F): CB 42.649 42.649 43.513 -0.864 RESID 75 (F): H 9.692 9.692 9.256 0.436 RESID 76 (I): N 118.421 118.421 122.112 -3.691 RESID 76 (I): HA 5.103 5.103 4.957 0.146 RESID 76 (I): C 176.242 176.242 176.657 -0.415 RESID 76 (I): CA 59.193 59.193 58.813 0.380 RESID 76 (I): CB 40.525 40.525 40.058 0.467 RESID 76 (I): H 8.612 8.612 9.127 -0.515 RESID 77 (K): N 129.856 129.856 127.251 2.605 RESID 77 (K): HA 4.192 4.192 3.906 0.286 RESID 77 (K): C 175.887 175.887 176.047 -0.160 RESID 77 (K): CA 56.601 56.601 57.647 -1.046 RESID 77 (K): CB 30.599 30.599 29.867 0.732 RESID 77 (K): H 10.357 10.357 9.147 1.210 RESID 78 (A): N 114.323 114.323 116.283 -1.960 RESID 78 (A): HA 3.838 3.838 4.152 -0.314 RESID 78 (A): C 175.949 175.949 176.499 -0.550 RESID 78 (A): CA 53.518 53.518 53.214 0.304 RESID 78 (A): CB 18.235 18.235 18.091 0.144 RESID 78 (A): H 9.554 9.554 8.680 0.874 RESID 79 (E): N 120.498 120.498 118.486 2.012 RESID 79 (E): HA 4.764 4.764 4.903 -0.139 RESID 79 (E): C 175.200 175.200 175.017 0.183 RESID 79 (E): CA 54.771 54.771 54.438 0.333 RESID 79 (E): CB 32.002 32.002 33.161 -1.159 RESID 79 (E): H 8.219 8.219 7.882 0.337 RESID 80 (F): N 125.962 125.962 125.402 0.560 RESID 80 (F): HA 3.392 3.392 3.439 -0.047 RESID 80 (F): C 175.280 175.280 174.963 0.317 RESID 80 (F): CA 58.259 58.259 58.637 -0.378 RESID 80 (F): CB 38.548 38.548 38.950 -0.402 RESID 80 (F): H 8.935 8.935 8.848 0.087 RESID 81 (V): N 128.637 128.637 126.654 1.983 RESID 81 (V): HA 3.769 3.769 3.711 0.058 RESID 81 (V): C 174.733 174.733 175.288 -0.555 RESID 81 (V): CA 63.039 63.039 62.579 0.460 RESID 81 (V): CB 32.638 32.638 32.515 0.123 RESID 81 (V): H 8.288 8.288 8.301 -0.013 RESID 82 (G): N 100.310 100.310 104.076 -3.766 RESID 82 (G): C 172.515 172.515 172.271 0.244 RESID 82 (G): CA 45.220 45.220 43.755 1.465 RESID 82 (G): H 5.816 5.816 6.309 -0.493 RESID 83 (G): N 104.342 104.342 105.930 -1.588 RESID 83 (G): C 173.758 173.758 174.845 -1.087 RESID 83 (G): CA 43.823 43.823 43.559 0.265 RESID 83 (G): H 7.401 7.401 8.028 -0.627 RESID 84 (L): N 118.350 118.350 121.168 -2.818 RESID 84 (L): HA 3.781 3.781 4.158 -0.377 RESID 84 (L): C 178.245 178.245 178.654 -0.409 RESID 84 (L): CA 58.254 58.254 57.862 0.392 RESID 84 (L): CB 42.602 42.602 41.729 0.873 RESID 84 (L): H 8.807 8.807 8.236 0.571 RESID 85 (D): N 118.373 118.373 118.100 0.273 RESID 85 (D): HA 4.266 4.266 4.466 -0.200 RESID 85 (D): C 178.296 178.296 178.638 -0.342 RESID 85 (D): CA 57.612 57.612 57.459 0.153 RESID 85 (D): CB 39.499 39.499 40.685 -1.186 RESID 85 (D): H 8.697 8.697 8.468 0.229 RESID 86 (I): N 120.495 120.495 120.217 0.278 RESID 86 (I): HA 3.846 3.846 3.880 -0.034 RESID 86 (I): C 177.657 177.657 178.105 -0.448 RESID 86 (I): CA 62.858 62.858 63.489 -0.631 RESID 86 (I): CB 37.513 37.513 37.344 0.169 RESID 86 (I): H 7.605 7.605 7.465 0.140 RESID 87 (V): N 120.596 120.596 117.181 3.415 RESID 87 (V): HA 3.307 3.307 3.708 -0.401 RESID 87 (V): C 177.629 177.629 177.958 -0.329 RESID 87 (V): CA 67.711 67.711 66.641 1.070 RESID 87 (V): CB 31.665 31.665 30.429 1.236 RESID 87 (V): H 7.934 7.934 7.914 0.020 RESID 88 (T): N 112.971 112.971 112.944 0.027 RESID 88 (T): HA 3.822 3.822 4.050 -0.228 RESID 88 (T): C 176.896 176.896 176.450 0.446 RESID 88 (T): CA 66.898 66.898 66.392 0.506 RESID 88 (T): CB 68.370 68.370 68.166 0.204 RESID 88 (T): H 8.719 8.719 7.733 0.986 RESID 89 (K): N 123.633 123.633 122.851 0.782 RESID 89 (K): HA 4.149 4.149 4.104 0.045 RESID 89 (K): C 179.648 179.648 179.082 0.566 RESID 89 (K): CA 59.626 59.626 58.997 0.629 RESID 89 (K): CB 32.088 32.088 32.013 0.075 RESID 89 (K): H 7.568 7.568 7.527 0.041 RESID 90 (M): N 118.147 118.147 119.273 -1.126 RESID 90 (M): HA 4.333 4.333 4.260 0.073 RESID 90 (M): C 179.634 179.634 178.872 0.762 RESID 90 (M): CA 58.590 58.590 59.024 -0.434 RESID 90 (M): CB 34.033 34.033 32.682 1.351 RESID 90 (M): H 8.520 8.520 8.291 0.229 RESID 91 (L): N 124.789 124.789 121.690 3.099 RESID 91 (L): HA 4.200 4.200 3.976 0.224 RESID 91 (L): C 179.696 179.696 179.483 0.213 RESID 91 (L): CA 58.081 58.081 57.892 0.189 RESID 91 (L): CB 41.861 41.861 41.758 0.103 RESID 91 (L): H 8.792 8.792 7.753 1.039 RESID 92 (E): N 118.965 118.965 119.468 -0.503 RESID 92 (E): HA 4.017 4.017 4.055 -0.038 RESID 92 (E): C 178.352 178.352 178.520 -0.168 RESID 92 (E): CA 59.078 59.078 59.004 0.074 RESID 92 (E): CB 29.691 29.691 29.544 0.147 RESID 92 (E): H 7.999 7.999 8.283 -0.284 RESID 93 (S): N 111.381 111.381 111.718 -0.337 RESID 93 (S): HA 4.406 4.406 4.375 0.031 RESID 93 (S): C 175.948 175.948 175.540 0.408 RESID 93 (S): CA 59.192 59.192 58.632 0.560 RESID 93 (S): CB 64.227 64.227 63.674 0.553 RESID 93 (S): H 8.270 8.270 7.931 0.339 RESID 94 (G): N 109.172 109.172 109.302 -0.130 RESID 94 (G): C 174.906 174.906 175.665 -0.759 RESID 94 (G): CA 45.383 45.383 46.172 -0.789 RESID 94 (G): H 7.406 7.406 7.522 -0.116 RESID 95 (D): N 122.640 122.640 122.144 0.496 RESID 95 (D): HA 4.479 4.479 4.418 0.061 RESID 95 (D): C 178.486 178.486 177.782 0.704 RESID 95 (D): CA 57.251 57.251 57.268 -0.017 RESID 95 (D): CB 41.370 41.370 40.644 0.726 RESID 95 (D): H 8.337 8.337 7.736 0.601 RESID 96 (L): N 122.329 122.329 120.186 2.143 RESID 96 (L): HA 4.081 4.081 4.042 0.039 RESID 96 (L): C 177.070 177.070 178.422 -1.352 RESID 96 (L): CA 57.960 57.960 57.878 0.082 RESID 96 (L): CB 40.902 40.902 41.899 -0.997 RESID 96 (L): H 7.992 7.992 7.904 0.088 RESID 97 (K): N 118.159 118.159 118.209 -0.050 RESID 97 (K): HA 3.921 3.921 3.936 -0.015 RESID 97 (K): C 178.245 178.245 178.831 -0.586 RESID 97 (K): CA 60.100 60.100 59.870 0.230 RESID 97 (K): CB 31.928 31.928 31.819 0.109 RESID 97 (K): H 8.254 8.254 8.375 -0.121 RESID 98 (K): N 117.677 117.677 120.381 -2.704 RESID 98 (K): HA 3.937 3.937 4.015 -0.078 RESID 98 (K): C 177.471 177.471 179.013 -1.542 RESID 98 (K): CA 59.930 59.930 59.370 0.560 RESID 98 (K): CB 32.740 32.740 32.354 0.386 RESID 98 (K): H 7.388 7.388 7.763 -0.375 RESID 99 (M): N 119.426 119.426 119.333 0.093 RESID 99 (M): HA 4.138 4.138 4.155 -0.017 RESID 99 (M): C 178.018 178.018 178.353 -0.335 RESID 99 (M): CA 59.151 59.151 59.139 0.012 RESID 99 (M): CB 32.550 32.550 32.745 -0.195 RESID 99 (M): H 7.934 7.934 8.080 -0.146 RESID 100 (L): N 118.006 118.006 118.933 -0.927 RESID 100 (L): HA 3.791 3.791 3.859 -0.068 RESID 100 (L): C 178.592 178.592 178.849 -0.257 RESID 100 (L): CA 58.602 58.602 58.169 0.433 RESID 100 (L): CB 40.700 40.700 41.380 -0.680 RESID 100 (L): H 8.131 8.131 8.454 -0.323 RESID 101 (R): N 118.551 118.551 118.371 0.180 RESID 101 (R): HA 4.126 4.126 3.995 0.131 RESID 101 (R): C 181.117 181.117 178.376 2.741 RESID 101 (R): CA 59.277 59.277 59.154 0.124 RESID 101 (R): CB 29.792 29.792 29.579 0.213 RESID 101 (R): H 8.045 8.045 8.346 -0.301 RESID 102 (D): N 122.544 122.544 120.975 1.569 RESID 102 (D): HA 4.405 4.405 4.473 -0.068 RESID 102 (D): C 178.405 178.405 177.725 0.680 RESID 102 (D): CA 57.302 57.302 56.282 1.020 RESID 102 (D): CB 40.313 40.313 40.552 -0.239 RESID 102 (D): H 8.828 8.828 7.884 0.944 RESID 103 (K): N 116.177 116.177 117.077 -0.900 RESID 103 (K): HA 4.396 4.396 4.328 0.068 RESID 103 (K): C 176.282 176.282 176.744 -0.462 RESID 103 (K): CA 55.324 55.324 55.593 -0.269 RESID 103 (K): CB 32.715 32.715 33.273 -0.558 RESID 103 (K): H 7.847 7.847 8.235 -0.388 RESID 104 (G): N 108.597 108.597 106.649 1.948 RESID 104 (G): C 174.450 174.450 174.939 -0.489 RESID 104 (G): CA 46.323 46.323 45.398 0.925 RESID 104 (G): H 7.930 7.930 7.607 0.323 RESID 105 (I): N 123.232 123.232 119.549 3.683 RESID 105 (I): HA 4.109 4.109 4.151 -0.042 RESID 105 (I): C 175.374 175.374 176.576 -1.202 RESID 105 (I): CA 60.643 60.643 61.197 -0.554 RESID 105 (I): CB 38.688 38.688 39.020 -0.332 RESID 105 (I): H 8.323 8.323 7.895 0.428 RESID 106 (T): N 123.522 123.522 122.649 0.873 RESID 106 (T): HA 4.155 4.155 4.267 -0.112 RESID 106 (T): C 173.223 173.223 173.440 -0.217 RESID 106 (T): CA 63.189 63.189 63.385 -0.196 RESID 106 (T): CB 69.242 69.242 67.108 2.135 RESID 106 (T): H 8.521 8.521 8.737 -0.216 RESID 107 (C): N 120.688 120.688 124.078 -3.390 RESID 107 (C): HA 4.867 4.867 5.568 -0.701 RESID 107 (C): C 173.798 173.798 173.735 0.063 RESID 107 (C): CA 56.552 56.552 56.283 0.269 RESID 107 (C): CB 30.462 30.462 31.269 -0.807 RESID 107 (C): H 8.247 8.247 8.109 0.138 RESID 108 (R): N 122.349 122.349 120.854 1.495 RESID 108 (R): HA 4.291 4.291 4.426 -0.135 RESID 108 (R): C 175.547 175.547 175.570 -0.023 RESID 108 (R): CA 56.300 56.300 53.983 2.317 RESID 108 (R): CB 31.276 31.276 30.579 0.697 RESID 108 (R): H 8.512 8.512 8.423 0.089 RESID 109 (D): N 121.453 121.453 120.434 1.019 RESID 109 (D): HA 4.625 4.625 4.445 0.180 RESID 109 (D): C 174.973 174.973 176.989 -2.016 RESID 109 (D): CA 54.239 54.239 55.184 -0.945 RESID 109 (D): CB 40.956 40.956 40.896 0.060 RESID 109 (D): H 8.399 8.399 8.423 -0.024 N HA C CA CB H RESID 3 (M): -4.199 -0.549 0.065 1.391 -0.429 0.039 RESID 4 (V): -3.184 -0.068 0.452 0.457 0.810 -0.523 RESID 5 (K): 0.690 -0.486 0.002 1.056 0.112 -0.067 RESID 6 (K): -1.023 -0.014 -1.616 -0.097 0.841 -0.019 RESID 7 (D): -2.723 -0.128 0.590 0.140 0.345 -0.647 RESID 8 (I): 0.958 -0.321 0.210 -0.374 -0.391 -0.032 RESID 9 (D): -0.757 -0.225 0.151 0.193 0.669 -0.143 RESID 10 (D): -1.316 -0.109 0.811 0.078 -1.154 0.568 RESID 11 (T): 2.021 0.010 -0.896 0.065 -0.505 -0.123 RESID 12 (I): 1.358 -0.090 -0.150 -0.083 -0.047 -0.089 RESID 13 (K): -3.097 -0.090 0.379 0.235 0.149 0.187 RESID 14 (S): 0.311 0.020 0.344 0.953 -0.081 0.079 RESID 15 (E): -0.568 0.114 0.785 -0.997 -0.617 0.183 RESID 16 (D): 1.951 -0.436 0.585 2.254 -1.321 -0.147 RESID 17 (V): 0.703 0.019 0.535 0.573 -0.539 0.769 RESID 18 (V): -1.474 -0.020 -0.329 -0.531 0.040 -0.308 RESID 19 (T): 2.077 0.523 -1.569 -1.515 1.326 0.429 RESID 20 (F): 1.210 -0.052 0.200 -0.283 0.023 -0.163 RESID 21 (I): -1.383 -0.077 -0.437 0.111 1.054 -0.383 RESID 22 (K): -5.753 0.170 0.077 0.512 2.088 -0.092 RESID 23 (G): 9.090 ----- -1.787 -0.070 ----- 1.466 RESID 24 (L): -3.226 0.289 0.807 -1.285 1.603 -0.888 RESID 25 (P): ----- -0.504 -0.432 1.261 -0.567 ----- RESID 26 (E): -6.263 0.018 -0.164 -1.062 -0.617 0.478 RESID 27 (A): -0.764 -0.036 -2.619 0.929 -0.108 0.128 RESID 28 (P): ----- 0.038 2.072 0.480 -0.713 ----- RESID 29 (M): -0.254 0.252 -1.047 -2.007 0.325 0.120 RESID 30 (C): -1.897 0.262 1.555 0.563 1.833 -0.149 RESID 31 (A): ----- 0.138 1.580 -0.325 0.405 ----- RESID 32 (Y): 5.130 0.094 0.501 -1.166 -0.459 0.505 RESID 33 (S): 9.966 -0.188 -1.443 1.764 0.190 2.265 RESID 34 (K): -1.536 -0.179 -1.569 0.921 -0.086 -0.061 RESID 35 (R): -2.275 0.088 -0.771 0.520 0.081 -0.621 RESID 36 (M): -1.669 -0.089 -0.820 0.056 -0.538 -0.296 RESID 37 (I): -0.443 0.034 -0.447 -1.747 -1.203 0.287 RESID 38 (D): -1.633 -0.003 1.614 -0.067 -0.784 0.197 RESID 39 (V): 1.026 -0.046 -0.914 0.158 -0.183 0.142 RESID 40 (L): -0.957 -0.117 0.717 -0.020 -0.529 -0.033 RESID 41 (E): -2.733 0.083 1.856 -0.489 -0.647 0.167 RESID 42 (A): 2.550 -0.025 1.408 0.783 -1.249 0.233 RESID 43 (L): -0.892 -0.122 -0.199 0.565 1.004 -0.521 RESID 44 (G): 1.341 ----- 0.424 0.930 ----- 0.363 RESID 45 (L): -0.869 -0.382 0.072 0.373 -0.060 -0.763 RESID 46 (E): 0.282 0.091 1.098 0.019 -0.850 -0.453 RESID 47 (Y): -0.344 0.089 -1.001 0.438 0.973 0.165 RESID 48 (T): -0.213 -0.342 -1.159 0.547 -0.295 -0.057 RESID 49 (S): 0.285 0.492 0.310 -0.960 1.815 -0.012 RESID 50 (F): 0.806 0.023 -1.017 0.361 1.269 -0.275 RESID 51 (D): -4.642 0.142 0.979 -0.932 1.740 -0.355 RESID 52 (V): 1.529 0.061 -0.870 -1.303 0.056 1.056 RESID 53 (L): -2.792 0.115 1.503 -1.253 -0.322 0.781 RESID 54 (A): 3.113 -0.108 0.433 1.046 0.327 -0.575 RESID 55 (H): -2.954 0.293 1.143 -0.453 1.157 -0.766 RESID 56 (P): ----- 0.058 ----- -0.131 -0.375 ----- RESID 57 (V): ----- 0.192 -0.666 -0.956 0.020 1.775 RESID 58 (V): 1.212 -0.057 -0.444 -0.698 -0.191 -0.172 RESID 59 (R): -0.372 -0.093 0.083 0.762 0.498 -0.119 RESID 60 (S): -3.293 0.034 -0.471 -0.084 -0.487 -0.328 RESID 61 (Y): 0.503 -0.178 0.290 0.110 0.762 -0.097 RESID 62 (V): -3.366 0.108 -0.896 -1.344 0.450 -0.231 RESID 63 (K): -2.259 -0.020 -1.795 -0.760 0.563 -0.201 RESID 64 (E): -0.536 -0.033 -0.493 -1.171 0.026 -0.423 RESID 65 (V): -1.789 -0.097 -0.817 -0.161 0.105 -0.170 RESID 66 (S): -1.429 -0.125 -1.111 -2.487 0.390 -0.323 RESID 67 (E): 6.700 0.005 0.467 0.020 1.806 -0.081 RESID 68 (W): -2.477 0.288 ----- -1.585 0.727 0.363 RESID 69 (P): ----- 0.055 -0.082 0.640 -0.651 ----- RESID 70 (T): -2.521 0.109 -1.753 -1.736 0.896 -0.261 RESID 71 (I): -1.639 -0.049 -0.125 -1.158 1.228 0.122 RESID 72 (P): ----- 0.402 -0.202 0.036 4.398 ----- RESID 73 (Q): -4.701 -0.152 0.308 1.182 1.113 0.046 RESID 74 (L): 3.466 -0.081 -1.762 0.803 0.432 -0.336 RESID 75 (F): 4.179 -0.036 0.298 0.303 -0.864 0.436 RESID 76 (I): -3.691 0.146 -0.415 0.380 0.467 -0.515 RESID 77 (K): 2.605 0.286 -0.160 -1.046 0.732 1.210 RESID 78 (A): -1.960 -0.314 -0.550 0.304 0.144 0.874 RESID 79 (E): 2.012 -0.139 0.183 0.333 -1.159 0.337 RESID 80 (F): 0.560 -0.047 0.317 -0.378 -0.402 0.087 RESID 81 (V): 1.983 0.058 -0.555 0.460 0.123 -0.013 RESID 82 (G): -3.766 ----- 0.244 1.465 ----- -0.493 RESID 83 (G): -1.588 ----- -1.087 0.265 ----- -0.627 RESID 84 (L): -2.818 -0.377 -0.409 0.392 0.873 0.571 RESID 85 (D): 0.273 -0.200 -0.342 0.153 -1.186 0.229 RESID 86 (I): 0.278 -0.034 -0.448 -0.631 0.169 0.140 RESID 87 (V): 3.415 -0.401 -0.329 1.070 1.236 0.020 RESID 88 (T): 0.027 -0.228 0.446 0.506 0.204 0.986 RESID 89 (K): 0.782 0.045 0.566 0.629 0.075 0.041 RESID 90 (M): -1.126 0.073 0.762 -0.434 1.351 0.229 RESID 91 (L): 3.099 0.224 0.213 0.189 0.103 1.039 RESID 92 (E): -0.503 -0.038 -0.168 0.074 0.147 -0.284 RESID 93 (S): -0.337 0.031 0.408 0.560 0.553 0.339 RESID 94 (G): -0.130 ----- -0.759 -0.789 ----- -0.116 RESID 95 (D): 0.496 0.061 0.704 -0.017 0.726 0.601 RESID 96 (L): 2.143 0.039 -1.352 0.082 -0.997 0.088 RESID 97 (K): -0.050 -0.015 -0.586 0.230 0.109 -0.121 RESID 98 (K): -2.704 -0.078 -1.542 0.560 0.386 -0.375 RESID 99 (M): 0.093 -0.017 -0.335 0.012 -0.195 -0.146 RESID 100 (L): -0.927 -0.068 -0.257 0.433 -0.680 -0.323 RESID 101 (R): 0.180 0.131 2.741 0.124 0.213 -0.301 RESID 102 (D): 1.569 -0.068 0.680 1.020 -0.239 0.944 RESID 103 (K): -0.900 0.068 -0.462 -0.269 -0.558 -0.388 RESID 104 (G): 1.948 ----- -0.489 0.925 ----- 0.323 RESID 105 (I): 3.683 -0.042 -1.202 -0.554 -0.332 0.428 RESID 106 (T): 0.873 -0.112 -0.217 -0.196 2.135 -0.216 RESID 107 (C): -3.390 -0.701 0.063 0.269 -0.807 0.138 RESID 108 (R): 1.495 -0.135 -0.023 2.317 0.697 0.089 RESID 109 (D): 1.019 0.180 -2.016 -0.945 0.060 -0.024 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 100 Average Difference: 0.191 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 114 Average Difference: -0.000 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 106 Average Difference: 0.122 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 108 Average Difference: -0.020 +/- 0.864 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 102 Average Difference: -0.202 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 101 Average Difference: -0.067 +/- 0.524 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.412 4.412 4.779 -0.367 RESID 2 (A): C 177.283 177.283 175.865 1.418 RESID 2 (A): CA 52.284 52.284 51.908 0.376 RESID 2 (A): CB 19.504 19.504 21.367 -1.863 RESID 3 (M): N 121.052 121.052 123.617 -2.565 RESID 3 (M): HA 4.458 4.458 4.619 -0.161 RESID 3 (M): C 175.185 175.185 175.657 -0.472 RESID 3 (M): CA 56.001 56.001 55.769 0.232 RESID 3 (M): CB 34.282 34.282 33.589 0.693 RESID 3 (M): H 8.313 8.313 8.543 -0.230 RESID 4 (V): N 116.976 116.976 117.808 -0.832 RESID 4 (V): HA 4.642 4.642 4.672 -0.030 RESID 4 (V): C 176.976 176.976 176.379 0.597 RESID 4 (V): CA 59.752 59.752 59.719 0.033 RESID 4 (V): CB 34.878 34.878 34.333 0.545 RESID 4 (V): H 8.432 8.432 8.968 -0.536 RESID 5 (K): N 123.795 123.795 123.358 0.437 RESID 5 (K): HA 3.586 3.586 4.057 -0.471 RESID 5 (K): C 178.205 178.205 178.270 -0.065 RESID 5 (K): CA 61.062 61.062 59.589 1.473 RESID 5 (K): CB 32.223 32.223 32.349 -0.126 RESID 5 (K): H 8.725 8.725 8.767 -0.042 RESID 6 (K): N 117.559 117.559 119.262 -1.703 RESID 6 (K): HA 4.074 4.074 4.086 -0.012 RESID 6 (K): C 176.976 176.976 178.442 -1.466 RESID 6 (K): CA 59.019 59.019 58.901 0.118 RESID 6 (K): CB 32.658 32.658 31.818 0.840 RESID 6 (K): H 8.395 8.395 8.388 0.007 RESID 7 (D): N 116.710 116.710 118.989 -2.279 RESID 7 (D): HA 4.364 4.364 4.400 -0.036 RESID 7 (D): C 179.180 179.180 178.456 0.724 RESID 7 (D): CA 57.410 57.410 57.728 -0.318 RESID 7 (D): CB 40.875 40.875 40.508 0.367 RESID 7 (D): H 7.415 7.415 8.039 -0.624 RESID 8 (I): N 120.990 120.990 119.928 1.062 RESID 8 (I): HA 3.277 3.277 3.379 -0.102 RESID 8 (I): C 177.537 177.537 177.264 0.273 RESID 8 (I): CA 64.560 64.560 64.806 -0.247 RESID 8 (I): CB 37.069 37.069 37.093 -0.024 RESID 8 (I): H 7.302 7.302 7.166 0.136 RESID 9 (D): N 120.214 120.214 121.011 -0.797 RESID 9 (D): HA 4.207 4.207 4.353 -0.146 RESID 9 (D): C 178.564 178.564 178.598 -0.034 RESID 9 (D): CA 58.008 58.008 57.950 0.058 RESID 9 (D): CB 41.882 41.882 41.020 0.862 RESID 9 (D): H 7.884 7.884 7.682 0.202 RESID 10 (D): N 117.314 117.314 119.347 -2.033 RESID 10 (D): HA 4.324 4.324 4.450 -0.127 RESID 10 (D): C 179.340 179.340 178.622 0.718 RESID 10 (D): CA 57.186 57.186 57.234 -0.048 RESID 10 (D): CB 39.913 39.913 41.025 -1.112 RESID 10 (D): H 8.856 8.856 8.284 0.572 RESID 11 (T): N 119.032 119.032 116.405 2.627 RESID 11 (T): HA 4.061 4.061 4.089 -0.028 RESID 11 (T): C 175.574 175.574 176.518 -0.944 RESID 11 (T): CA 67.210 67.210 66.584 0.626 RESID 11 (T): CB 68.319 68.319 68.757 -0.438 RESID 11 (T): H 7.670 7.670 7.652 0.018 RESID 12 (I): N 122.228 122.228 121.391 0.837 RESID 12 (I): HA 3.639 3.639 3.706 -0.067 RESID 12 (I): C 177.455 177.455 177.799 -0.344 RESID 12 (I): CA 64.909 64.909 65.061 -0.153 RESID 12 (I): CB 37.578 37.578 37.056 0.522 RESID 12 (I): H 8.303 8.303 8.655 -0.352 RESID 13 (K): N 114.462 114.462 117.753 -3.291 RESID 13 (K): HA 4.134 4.134 4.234 -0.100 RESID 13 (K): C 177.547 177.547 178.345 -0.798 RESID 13 (K): CA 58.400 58.400 58.197 0.203 RESID 13 (K): CB 33.006 33.006 32.632 0.374 RESID 13 (K): H 7.709 7.709 7.779 -0.070 RESID 14 (S): N 112.642 112.642 115.049 -2.407 RESID 14 (S): HA 4.551 4.551 4.376 0.175 RESID 14 (S): C 174.532 174.532 174.926 -0.394 RESID 14 (S): CA 59.744 59.744 60.120 -0.376 RESID 14 (S): CB 65.009 65.009 64.144 0.865 RESID 14 (S): H 7.749 7.749 7.906 -0.157 RESID 15 (E): N 121.266 121.266 120.448 0.818 RESID 15 (E): HA 4.564 4.564 4.385 0.179 RESID 15 (E): C 176.789 176.789 176.645 0.144 RESID 15 (E): CA 54.445 54.445 55.671 -1.226 RESID 15 (E): CB 30.326 30.326 30.538 -0.211 RESID 15 (E): H 8.101 8.101 8.059 0.042 RESID 16 (D): N 122.253 122.253 120.738 1.515 RESID 16 (D): HA 4.340 4.340 4.749 -0.409 RESID 16 (D): C 176.469 176.469 175.576 0.893 RESID 16 (D): CA 58.759 58.759 56.371 2.388 RESID 16 (D): CB 40.818 40.818 41.939 -1.121 RESID 16 (D): H 8.685 8.685 8.836 -0.151 RESID 17 (V): N 118.536 118.536 118.046 0.490 RESID 17 (V): HA 4.915 4.915 4.847 0.068 RESID 17 (V): C 174.452 174.452 174.106 0.346 RESID 17 (V): CA 61.903 61.903 60.683 1.220 RESID 17 (V): CB 34.377 34.377 34.091 0.286 RESID 17 (V): H 8.547 8.547 7.849 0.698 RESID 18 (V): N 125.917 125.917 128.225 -2.308 RESID 18 (V): HA 5.255 5.255 5.247 0.008 RESID 18 (V): C 174.158 174.158 174.680 -0.522 RESID 18 (V): CA 60.102 60.102 61.013 -0.911 RESID 18 (V): CB 36.055 36.055 35.913 0.142 RESID 18 (V): H 8.755 8.755 9.021 -0.266 RESID 19 (T): N 120.107 120.107 119.659 0.448 RESID 19 (T): HA 5.795 5.795 5.338 0.457 RESID 19 (T): C 171.126 171.126 172.666 -1.540 RESID 19 (T): CA 58.118 58.118 60.115 -1.997 RESID 19 (T): CB 72.547 72.547 71.491 1.056 RESID 19 (T): H 8.938 8.938 8.682 0.256 RESID 20 (F): N 125.287 125.287 125.007 0.280 RESID 20 (F): HA 5.504 5.504 5.579 -0.075 RESID 20 (F): C 175.200 175.200 175.173 0.027 RESID 20 (F): CA 56.498 56.498 56.905 -0.407 RESID 20 (F): CB 41.661 41.661 41.065 0.596 RESID 20 (F): H 8.230 8.230 8.817 -0.587 RESID 21 (I): N 114.660 114.660 116.690 -2.030 RESID 21 (I): HA 4.812 4.812 4.905 -0.093 RESID 21 (I): C 173.918 173.918 174.208 -0.290 RESID 21 (I): CA 59.363 59.363 59.068 0.295 RESID 21 (I): CB 43.820 43.820 42.634 1.186 RESID 21 (I): H 9.042 9.042 9.457 -0.415 RESID 22 (K): N 117.197 117.197 122.573 -5.376 RESID 22 (K): HA 4.603 4.603 4.585 0.018 RESID 22 (K): C 175.935 175.935 175.664 0.271 RESID 22 (K): CA 56.698 56.698 55.592 1.106 RESID 22 (K): CB 33.193 33.193 31.587 1.606 RESID 22 (K): H 8.581 8.581 8.592 -0.011 RESID 23 (G): N 117.108 117.108 107.955 9.153 RESID 23 (G): C 170.793 170.793 172.772 -1.979 RESID 23 (G): CA 44.637 44.637 44.740 -0.103 RESID 23 (G): H 9.178 9.178 7.574 1.604 RESID 24 (L): N 117.859 117.859 121.760 -3.901 RESID 24 (L): HA 4.860 4.860 4.569 0.291 RESID 24 (L): C 176.709 176.709 176.362 0.347 RESID 24 (L): CA 51.950 51.950 53.446 -1.496 RESID 24 (L): CB 43.008 43.008 41.272 1.736 RESID 24 (L): H 7.162 7.162 8.267 -1.105 RESID 25 (P): HA 3.953 3.953 4.500 -0.547 RESID 25 (P): C 177.190 177.190 177.034 0.156 RESID 25 (P): CA 66.322 66.322 64.612 1.710 RESID 25 (P): CB 31.724 31.724 32.336 -0.612 RESID 26 (E): N 111.260 111.260 116.410 -5.150 RESID 26 (E): HA 4.205 4.205 4.300 -0.095 RESID 26 (E): C 176.429 176.429 176.326 0.103 RESID 26 (E): CA 56.743 56.743 56.893 -0.150 RESID 26 (E): CB 28.698 28.698 29.607 -0.909 RESID 26 (E): H 8.807 8.807 8.205 0.602 RESID 27 (A): N 122.547 122.547 123.403 -0.856 RESID 27 (A): HA 4.587 4.587 4.611 -0.024 RESID 27 (A): C 172.342 172.342 174.918 -2.576 RESID 27 (A): CA 50.884 50.884 50.233 0.651 RESID 27 (A): CB 18.695 18.695 18.801 -0.106 RESID 27 (A): H 7.856 7.856 7.755 0.101 RESID 28 (P): HA 4.642 4.642 4.572 0.070 RESID 28 (P): C 178.512 178.512 176.489 2.023 RESID 28 (P): CA 63.106 63.106 62.644 0.462 RESID 28 (P): CB 32.065 32.065 32.651 -0.586 RESID 29 (M): N 119.426 119.426 120.549 -1.123 RESID 29 (M): HA 4.758 4.758 4.485 0.273 RESID 29 (M): C 175.374 175.374 175.917 -0.543 RESID 29 (M): CA 54.594 54.594 56.826 -2.232 RESID 29 (M): CB 33.036 33.036 32.615 0.420 RESID 29 (M): H 8.828 8.828 8.541 0.287 RESID 30 (C): N 116.089 116.089 117.321 -1.232 RESID 30 (C): HA 4.852 4.852 4.664 0.188 RESID 30 (C): C 176.028 176.028 174.187 1.841 RESID 30 (C): CA 58.725 58.725 57.672 1.053 RESID 30 (C): CB 33.259 33.259 31.183 2.076 RESID 30 (C): H 7.455 7.455 7.435 0.020 RESID 31 (A): HA 4.080 4.080 4.027 0.053 RESID 31 (A): C 180.222 180.222 178.411 1.811 RESID 31 (A): CA 54.694 54.694 54.808 -0.114 RESID 31 (A): CB 18.681 18.681 18.569 0.112 RESID 32 (Y): N 121.972 121.972 116.271 5.701 RESID 32 (Y): HA 4.333 4.333 4.288 0.045 RESID 32 (Y): C 178.673 178.673 178.288 0.385 RESID 32 (Y): CA 59.929 59.929 60.955 -1.026 RESID 32 (Y): CB 37.037 37.037 37.700 -0.663 RESID 32 (Y): H 8.846 8.846 8.131 0.715 RESID 33 (S): N 125.375 125.375 115.258 10.117 RESID 33 (S): HA 4.013 4.013 4.238 -0.225 RESID 33 (S): C 174.906 174.906 176.110 -1.204 RESID 33 (S): CA 64.417 64.417 61.996 2.421 RESID 33 (S): CB 62.687 62.687 62.622 0.065 RESID 33 (S): H 10.272 10.272 7.884 2.388 RESID 34 (K): N 121.216 121.216 122.894 -1.678 RESID 34 (K): HA 3.853 3.853 3.957 -0.104 RESID 34 (K): C 177.083 177.083 178.555 -1.472 RESID 34 (K): CA 59.663 59.663 59.194 0.468 RESID 34 (K): CB 32.150 32.150 32.295 -0.145 RESID 34 (K): H 8.024 8.024 8.239 -0.215 RESID 35 (R): N 117.269 117.269 118.772 -1.503 RESID 35 (R): HA 4.149 4.149 4.091 0.058 RESID 35 (R): C 178.058 178.058 179.002 -0.944 RESID 35 (R): CA 58.976 58.976 58.309 0.667 RESID 35 (R): CB 29.712 29.712 29.740 -0.028 RESID 35 (R): H 7.559 7.559 8.224 -0.665 RESID 36 (M): N 117.954 117.954 119.952 -1.998 RESID 36 (M): HA 4.068 4.068 4.187 -0.119 RESID 36 (M): C 176.963 176.963 177.841 -0.878 RESID 36 (M): CA 58.195 58.195 57.796 0.399 RESID 36 (M): CB 31.742 31.742 32.494 -0.752 RESID 36 (M): H 8.027 8.027 8.036 -0.009 RESID 37 (I): N 118.650 118.650 119.206 -0.556 RESID 37 (I): HA 3.520 3.520 3.457 0.063 RESID 37 (I): C 177.631 177.631 178.067 -0.436 RESID 37 (I): CA 61.873 61.873 64.043 -2.170 RESID 37 (I): CB 35.172 35.172 36.409 -1.237 RESID 37 (I): H 7.825 7.825 7.970 -0.145 RESID 38 (D): N 119.229 119.229 120.406 -1.177 RESID 38 (D): HA 4.330 4.330 4.340 -0.010 RESID 38 (D): C 180.208 180.208 178.704 1.504 RESID 38 (D): CA 57.530 57.530 57.803 -0.273 RESID 38 (D): CB 39.970 39.970 40.767 -0.797 RESID 38 (D): H 8.629 8.629 8.596 0.033 RESID 39 (V): N 121.475 121.475 118.959 2.516 RESID 39 (V): HA 3.575 3.575 3.683 -0.108 RESID 39 (V): C 177.056 177.056 177.891 -0.835 RESID 39 (V): CA 66.810 66.810 65.765 1.045 RESID 39 (V): CB 31.495 31.495 31.868 -0.373 RESID 39 (V): H 7.879 7.879 7.437 0.442 RESID 40 (L): N 118.145 118.145 118.764 -0.619 RESID 40 (L): HA 3.774 3.774 3.984 -0.210 RESID 40 (L): C 179.794 179.794 178.654 1.140 RESID 40 (L): CA 58.164 58.164 57.370 0.794 RESID 40 (L): CB 40.597 40.597 41.158 -0.561 RESID 40 (L): H 7.574 7.574 7.007 0.567 RESID 41 (E): N 116.305 116.305 119.835 -3.530 RESID 41 (E): HA 4.297 4.297 4.213 0.084 RESID 41 (E): C 181.117 181.117 179.621 1.496 RESID 41 (E): CA 58.552 58.552 59.385 -0.833 RESID 41 (E): CB 29.121 29.121 29.743 -0.622 RESID 41 (E): H 8.871 8.871 8.699 0.172 RESID 42 (A): N 124.797 124.797 121.702 3.095 RESID 42 (A): HA 4.165 4.165 4.265 -0.100 RESID 42 (A): C 180.275 180.275 178.525 1.750 RESID 42 (A): CA 54.980 54.980 54.139 0.841 RESID 42 (A): CB 17.659 17.659 18.750 -1.091 RESID 42 (A): H 8.285 8.285 8.171 0.114 RESID 43 (L): N 115.767 115.767 115.987 -0.220 RESID 43 (L): HA 4.249 4.249 4.447 -0.198 RESID 43 (L): C 177.177 177.177 176.926 0.251 RESID 43 (L): CA 55.406 55.406 54.111 1.296 RESID 43 (L): CB 43.483 43.483 42.726 0.757 RESID 43 (L): H 7.528 7.528 7.523 0.005 RESID 44 (G): N 108.593 108.593 107.304 1.289 RESID 44 (G): C 175.011 175.011 174.420 0.591 RESID 44 (G): CA 46.341 46.341 45.640 0.701 RESID 44 (G): H 7.927 7.927 7.732 0.195 RESID 45 (L): N 117.269 117.269 117.663 -0.394 RESID 45 (L): HA 4.452 4.452 4.742 -0.290 RESID 45 (L): C 176.976 176.976 176.886 0.090 RESID 45 (L): CA 54.400 54.400 53.994 0.406 RESID 45 (L): CB 42.716 42.716 42.850 -0.134 RESID 45 (L): H 7.482 7.482 7.675 -0.193 RESID 46 (E): N 121.177 121.177 123.502 -2.325 RESID 46 (E): HA 4.463 4.463 4.286 0.177 RESID 46 (E): C 176.135 176.135 175.024 1.111 RESID 46 (E): CA 55.524 55.524 55.635 -0.111 RESID 46 (E): CB 30.233 30.233 30.059 0.174 RESID 46 (E): H 8.250 8.250 8.742 -0.492 RESID 47 (Y): N 119.617 119.617 120.746 -1.129 RESID 47 (Y): HA 5.298 5.298 5.170 0.128 RESID 47 (Y): C 173.798 173.798 174.571 -0.773 RESID 47 (Y): CA 55.824 55.824 55.420 0.404 RESID 47 (Y): CB 41.071 41.071 40.166 0.905 RESID 47 (Y): H 7.874 7.874 7.713 0.161 RESID 48 (T): N 117.577 117.577 117.923 -0.346 RESID 48 (T): HA 4.266 4.266 4.496 -0.230 RESID 48 (T): C 171.941 171.941 172.937 -0.996 RESID 48 (T): CA 62.299 62.299 61.694 0.605 RESID 48 (T): CB 70.899 70.899 70.920 -0.021 RESID 48 (T): H 8.549 8.549 8.542 0.007 RESID 49 (S): N 121.488 121.488 120.345 1.143 RESID 49 (S): HA 5.516 5.516 5.041 0.475 RESID 49 (S): C 173.691 173.691 173.057 0.634 RESID 49 (S): CA 55.758 55.758 56.626 -0.868 RESID 49 (S): CB 66.386 66.386 64.644 1.742 RESID 49 (S): H 8.536 8.536 8.369 0.167 RESID 50 (F): N 124.791 124.791 123.770 1.021 RESID 50 (F): HA 4.715 4.715 4.635 0.080 RESID 50 (F): C 173.608 173.608 174.195 -0.587 RESID 50 (F): CA 57.339 57.339 56.729 0.610 RESID 50 (F): CB 43.529 43.529 42.540 0.989 RESID 50 (F): H 8.627 8.627 8.868 -0.241 RESID 51 (D): N 120.606 120.606 122.718 -2.112 RESID 51 (D): HA 5.370 5.370 5.501 -0.131 RESID 51 (D): C 178.779 178.779 177.913 0.866 RESID 51 (D): CA 52.234 52.234 52.110 0.124 RESID 51 (D): CB 42.175 42.175 41.326 0.849 RESID 51 (D): H 8.415 8.415 8.602 -0.187 RESID 52 (V): N 119.623 119.623 116.393 3.230 RESID 52 (V): HA 4.106 4.106 4.054 0.052 RESID 52 (V): C 176.682 176.682 176.092 0.590 RESID 52 (V): CA 63.327 63.327 64.463 -1.137 RESID 52 (V): CB 31.774 31.774 31.772 0.002 RESID 52 (V): H 9.307 9.307 8.437 0.870 RESID 53 (L): N 118.392 118.392 117.343 1.049 RESID 53 (L): HA 4.258 4.258 4.345 -0.087 RESID 53 (L): C 179.153 179.153 177.782 1.371 RESID 53 (L): CA 55.763 55.763 55.795 -0.032 RESID 53 (L): CB 41.035 41.035 41.924 -0.889 RESID 53 (L): H 9.008 9.008 8.095 0.913 RESID 54 (A): N 119.577 119.577 120.304 -0.727 RESID 54 (A): HA 4.240 4.240 4.424 -0.184 RESID 54 (A): C 177.657 177.657 177.690 -0.033 RESID 54 (A): CA 53.388 53.388 52.727 0.661 RESID 54 (A): CB 20.119 20.119 20.933 -0.814 RESID 54 (A): H 7.304 7.304 7.480 -0.176 RESID 55 (H): N 114.383 114.383 117.905 -3.522 RESID 55 (H): HA 5.124 5.124 4.964 0.160 RESID 55 (H): C 174.238 174.238 173.299 0.939 RESID 55 (H): CA 54.094 54.094 54.788 -0.695 RESID 55 (H): CB 33.789 33.789 32.528 1.261 RESID 55 (H): H 6.894 6.894 7.844 -0.950 RESID 56 (P): HA 4.326 4.326 4.198 0.128 RESID 56 (P): CA 65.262 65.262 65.634 -0.372 RESID 56 (P): CB 32.041 32.041 32.265 -0.224 RESID 57 (V): HA 3.987 3.987 3.734 0.253 RESID 57 (V): C 177.804 177.804 178.227 -0.423 RESID 57 (V): CA 65.327 65.327 66.611 -1.284 RESID 57 (V): CB 31.221 31.221 31.590 -0.369 RESID 57 (V): H 9.778 9.778 8.053 1.725 RESID 58 (V): N 120.641 120.641 118.552 2.089 RESID 58 (V): HA 3.532 3.532 3.765 -0.233 RESID 58 (V): C 177.270 177.270 177.905 -0.635 RESID 58 (V): CA 65.910 65.910 66.793 -0.883 RESID 58 (V): CB 31.422 31.422 31.206 0.216 RESID 58 (V): H 7.540 7.540 8.106 -0.566 RESID 59 (R): N 118.263 118.263 118.931 -0.668 RESID 59 (R): HA 3.914 3.914 4.231 -0.317 RESID 59 (R): C 178.579 178.579 178.639 -0.060 RESID 59 (R): CA 59.979 59.979 59.286 0.693 RESID 59 (R): CB 29.952 29.952 29.548 0.404 RESID 59 (R): H 7.536 7.536 7.661 -0.125 RESID 60 (S): N 113.091 113.091 116.523 -3.432 RESID 60 (S): HA 4.161 4.161 4.247 -0.086 RESID 60 (S): C 175.761 175.761 176.340 -0.579 RESID 60 (S): CA 61.435 61.435 62.140 -0.705 RESID 60 (S): CB 62.721 62.721 63.333 -0.612 RESID 60 (S): H 8.204 8.204 8.448 -0.244 RESID 61 (Y): N 123.436 123.436 123.470 -0.034 RESID 61 (Y): HA 3.882 3.882 4.062 -0.180 RESID 61 (Y): C 177.731 177.731 177.389 0.342 RESID 61 (Y): CA 62.028 62.028 61.974 0.055 RESID 61 (Y): CB 39.155 39.155 38.406 0.749 RESID 61 (Y): H 8.024 8.024 8.411 -0.387 RESID 62 (V): N 115.253 115.253 118.786 -3.533 RESID 62 (V): HA 3.529 3.529 3.348 0.181 RESID 62 (V): C 176.990 176.990 178.048 -1.058 RESID 62 (V): CA 65.224 65.224 66.594 -1.369 RESID 62 (V): CB 31.436 31.436 30.785 0.651 RESID 62 (V): H 7.754 7.754 7.576 0.178 RESID 63 (K): N 117.543 117.543 118.634 -1.091 RESID 63 (K): HA 4.029 4.029 3.999 0.030 RESID 63 (K): C 177.549 177.549 179.489 -1.940 RESID 63 (K): CA 58.327 58.327 58.822 -0.495 RESID 63 (K): CB 32.761 32.761 31.998 0.763 RESID 63 (K): H 7.367 7.367 7.795 -0.428 RESID 64 (E): N 116.093 116.093 115.857 0.236 RESID 64 (E): HA 4.114 4.114 4.277 -0.163 RESID 64 (E): C 177.547 177.547 177.231 0.316 RESID 64 (E): CA 57.505 57.505 57.926 -0.421 RESID 64 (E): CB 30.377 30.377 31.019 -0.642 RESID 64 (E): H 7.701 7.701 8.050 -0.349 RESID 65 (V): N 116.739 116.739 116.375 0.364 RESID 65 (V): HA 3.835 3.835 4.149 -0.314 RESID 65 (V): C 176.335 176.335 176.651 -0.316 RESID 65 (V): CA 63.496 63.496 63.094 0.402 RESID 65 (V): CB 32.243 32.243 33.434 -1.190 RESID 65 (V): H 7.608 7.608 7.763 -0.155 RESID 66 (S): N 114.353 114.353 114.467 -0.114 RESID 66 (S): HA 4.230 4.230 4.235 -0.005 RESID 66 (S): C 174.345 174.345 175.178 -0.833 RESID 66 (S): CA 58.038 58.038 58.797 -0.759 RESID 66 (S): CB 63.898 63.898 65.077 -1.179 RESID 66 (S): H 7.526 7.526 7.895 -0.369 RESID 67 (E): N 121.681 121.681 117.001 4.680 RESID 67 (E): HA 3.865 3.865 4.045 -0.180 RESID 67 (E): C 175.748 175.748 174.963 0.785 RESID 67 (E): CA 57.845 57.845 57.311 0.534 RESID 67 (E): CB 29.380 29.380 27.462 1.917 RESID 67 (E): H 7.966 7.966 8.251 -0.285 RESID 68 (W): N 119.264 119.264 120.513 -1.249 RESID 68 (W): HA 4.935 4.935 4.911 0.024 RESID 68 (W): CA 53.856 53.856 54.298 -0.442 RESID 68 (W): CB 30.717 30.717 31.426 -0.709 RESID 68 (W): H 7.633 7.633 7.124 0.509 RESID 69 (P): HA 4.442 4.442 4.355 0.087 RESID 69 (P): C 176.375 176.375 176.175 0.200 RESID 69 (P): CA 63.567 63.567 64.021 -0.454 RESID 69 (P): CB 31.513 31.513 31.747 -0.234 RESID 70 (T): N 114.312 114.312 116.216 -1.904 RESID 70 (T): HA 4.344 4.344 4.282 0.062 RESID 70 (T): C 172.275 172.275 174.007 -1.732 RESID 70 (T): CA 61.465 61.465 63.143 -1.678 RESID 70 (T): CB 70.433 70.433 69.898 0.534 RESID 70 (T): H 7.162 7.162 7.521 -0.359 RESID 71 (I): N 123.770 123.770 124.108 -0.338 RESID 71 (I): HA 4.502 4.502 4.530 -0.028 RESID 71 (I): C 175.106 175.106 174.733 0.373 RESID 71 (I): CA 55.755 55.755 57.119 -1.364 RESID 71 (I): CB 40.077 40.077 38.890 1.187 RESID 71 (I): H 8.398 8.398 8.252 0.146 RESID 72 (P): HA 5.558 5.558 4.962 0.596 RESID 72 (P): C 175.507 175.507 175.771 -0.264 RESID 72 (P): CA 62.438 62.438 62.336 0.102 RESID 72 (P): CB 37.656 37.656 33.207 4.449 RESID 73 (Q): N 112.013 112.013 116.042 -4.029 RESID 73 (Q): HA 5.092 5.092 5.418 -0.326 RESID 73 (Q): C 174.559 174.559 174.846 -0.287 RESID 73 (Q): CA 55.529 55.529 54.844 0.685 RESID 73 (Q): CB 34.440 34.440 33.816 0.623 RESID 73 (Q): H 8.521 8.521 8.630 -0.109 RESID 74 (L): N 124.684 124.684 121.697 2.987 RESID 74 (L): HA 5.332 5.332 5.321 0.011 RESID 74 (L): C 172.761 172.761 174.538 -1.777 RESID 74 (L): CA 54.555 54.555 53.937 0.619 RESID 74 (L): CB 47.043 47.043 46.274 0.769 RESID 74 (L): H 8.266 8.266 8.668 -0.402 RESID 75 (F): N 126.827 126.827 123.709 3.118 RESID 75 (F): HA 5.243 5.243 5.458 -0.215 RESID 75 (F): C 174.813 174.813 174.760 0.053 RESID 75 (F): CA 57.068 57.068 56.374 0.694 RESID 75 (F): CB 42.649 42.649 43.477 -0.828 RESID 75 (F): H 9.692 9.692 9.461 0.231 RESID 76 (I): N 118.421 118.421 121.957 -3.536 RESID 76 (I): HA 5.103 5.103 4.968 0.135 RESID 76 (I): C 176.242 176.242 176.288 -0.046 RESID 76 (I): CA 59.193 59.193 59.236 -0.043 RESID 76 (I): CB 40.525 40.525 40.464 0.061 RESID 76 (I): H 8.612 8.612 9.255 -0.643 RESID 77 (K): N 129.856 129.856 126.567 3.289 RESID 77 (K): HA 4.192 4.192 3.942 0.250 RESID 77 (K): C 175.887 175.887 176.368 -0.481 RESID 77 (K): CA 56.601 56.601 57.244 -0.643 RESID 77 (K): CB 30.599 30.599 29.408 1.191 RESID 77 (K): H 10.357 10.357 9.184 1.173 RESID 78 (A): N 114.323 114.323 115.960 -1.637 RESID 78 (A): HA 3.838 3.838 4.104 -0.266 RESID 78 (A): C 175.949 175.949 176.528 -0.579 RESID 78 (A): CA 53.518 53.518 53.763 -0.245 RESID 78 (A): CB 18.235 18.235 18.350 -0.115 RESID 78 (A): H 9.554 9.554 8.842 0.712 RESID 79 (E): N 120.498 120.498 119.096 1.402 RESID 79 (E): HA 4.764 4.764 4.804 -0.040 RESID 79 (E): C 175.200 175.200 175.265 -0.065 RESID 79 (E): CA 54.771 54.771 54.332 0.439 RESID 79 (E): CB 32.002 32.002 32.734 -0.732 RESID 79 (E): H 8.219 8.219 7.814 0.405 RESID 80 (F): N 125.962 125.962 125.173 0.789 RESID 80 (F): HA 3.392 3.392 3.555 -0.163 RESID 80 (F): C 175.280 175.280 174.810 0.470 RESID 80 (F): CA 58.259 58.259 58.825 -0.566 RESID 80 (F): CB 38.548 38.548 38.994 -0.446 RESID 80 (F): H 8.935 8.935 8.684 0.251 RESID 81 (V): N 128.637 128.637 124.394 4.243 RESID 81 (V): HA 3.769 3.769 4.055 -0.286 RESID 81 (V): C 174.733 174.733 174.826 -0.093 RESID 81 (V): CA 63.039 63.039 62.285 0.754 RESID 81 (V): CB 32.638 32.638 34.004 -1.366 RESID 81 (V): H 8.288 8.288 8.087 0.201 RESID 82 (G): N 100.310 100.310 105.787 -5.477 RESID 82 (G): C 172.515 172.515 172.507 0.008 RESID 82 (G): CA 45.220 45.220 44.422 0.798 RESID 82 (G): H 5.816 5.816 6.366 -0.550 RESID 83 (G): N 104.342 104.342 106.747 -2.405 RESID 83 (G): C 173.758 173.758 175.103 -1.345 RESID 83 (G): CA 43.823 43.823 43.906 -0.083 RESID 83 (G): H 7.401 7.401 8.345 -0.944 RESID 84 (L): N 118.350 118.350 121.565 -3.215 RESID 84 (L): HA 3.781 3.781 4.168 -0.388 RESID 84 (L): C 178.245 178.245 178.587 -0.342 RESID 84 (L): CA 58.254 58.254 57.975 0.279 RESID 84 (L): CB 42.602 42.602 41.731 0.871 RESID 84 (L): H 8.807 8.807 8.391 0.416 RESID 85 (D): N 118.373 118.373 117.055 1.318 RESID 85 (D): HA 4.266 4.266 4.461 -0.195 RESID 85 (D): C 178.296 178.296 178.491 -0.195 RESID 85 (D): CA 57.612 57.612 56.995 0.617 RESID 85 (D): CB 39.499 39.499 40.734 -1.235 RESID 85 (D): H 8.697 8.697 8.560 0.137 RESID 86 (I): N 120.495 120.495 119.504 0.991 RESID 86 (I): HA 3.846 3.846 3.925 -0.079 RESID 86 (I): C 177.657 177.657 178.041 -0.384 RESID 86 (I): CA 62.858 62.858 63.649 -0.791 RESID 86 (I): CB 37.513 37.513 37.357 0.156 RESID 86 (I): H 7.605 7.605 7.319 0.286 RESID 87 (V): N 120.596 120.596 118.388 2.208 RESID 87 (V): HA 3.307 3.307 3.690 -0.383 RESID 87 (V): C 177.629 177.629 178.051 -0.422 RESID 87 (V): CA 67.711 67.711 66.724 0.987 RESID 87 (V): CB 31.665 31.665 30.568 1.097 RESID 87 (V): H 7.934 7.934 7.764 0.170 RESID 88 (T): N 112.971 112.971 112.586 0.385 RESID 88 (T): HA 3.822 3.822 4.031 -0.209 RESID 88 (T): C 176.896 176.896 176.519 0.377 RESID 88 (T): CA 66.898 66.898 66.272 0.626 RESID 88 (T): CB 68.370 68.370 68.301 0.069 RESID 88 (T): H 8.719 8.719 7.940 0.779 RESID 89 (K): N 123.633 123.633 122.529 1.104 RESID 89 (K): HA 4.149 4.149 4.152 -0.003 RESID 89 (K): C 179.648 179.648 178.739 0.909 RESID 89 (K): CA 59.626 59.626 59.458 0.168 RESID 89 (K): CB 32.088 32.088 32.186 -0.098 RESID 89 (K): H 7.568 7.568 7.418 0.150 RESID 90 (M): N 118.147 118.147 119.063 -0.916 RESID 90 (M): HA 4.333 4.333 4.207 0.126 RESID 90 (M): C 179.634 179.634 178.899 0.735 RESID 90 (M): CA 58.590 58.590 59.057 -0.467 RESID 90 (M): CB 34.033 34.033 32.616 1.417 RESID 90 (M): H 8.520 8.520 8.083 0.437 RESID 91 (L): N 124.789 124.789 121.452 3.337 RESID 91 (L): HA 4.200 4.200 3.996 0.204 RESID 91 (L): C 179.696 179.696 178.618 1.078 RESID 91 (L): CA 58.081 58.081 57.728 0.353 RESID 91 (L): CB 41.861 41.861 41.873 -0.012 RESID 91 (L): H 8.792 8.792 7.821 0.971 RESID 92 (E): N 118.965 118.965 118.273 0.692 RESID 92 (E): HA 4.017 4.017 4.051 -0.034 RESID 92 (E): C 178.352 178.352 178.623 -0.271 RESID 92 (E): CA 59.078 59.078 58.812 0.266 RESID 92 (E): CB 29.691 29.691 29.743 -0.052 RESID 92 (E): H 7.999 7.999 7.745 0.254 RESID 93 (S): N 111.381 111.381 111.941 -0.560 RESID 93 (S): HA 4.406 4.406 4.376 0.030 RESID 93 (S): C 175.948 175.948 175.723 0.225 RESID 93 (S): CA 59.192 59.192 58.476 0.716 RESID 93 (S): CB 64.227 64.227 63.653 0.574 RESID 93 (S): H 8.270 8.270 7.748 0.522 RESID 94 (G): N 109.172 109.172 110.804 -1.632 RESID 94 (G): C 174.906 174.906 175.361 -0.455 RESID 94 (G): CA 45.383 45.383 46.179 -0.796 RESID 94 (G): H 7.406 7.406 7.589 -0.183 RESID 95 (D): N 122.640 122.640 121.349 1.291 RESID 95 (D): HA 4.479 4.479 4.366 0.113 RESID 95 (D): C 178.486 178.486 177.351 1.135 RESID 95 (D): CA 57.251 57.251 56.791 0.460 RESID 95 (D): CB 41.370 41.370 40.883 0.487 RESID 95 (D): H 8.337 8.337 7.847 0.490 RESID 96 (L): N 122.329 122.329 119.632 2.697 RESID 96 (L): HA 4.081 4.081 4.009 0.072 RESID 96 (L): C 177.070 177.070 178.606 -1.536 RESID 96 (L): CA 57.960 57.960 57.936 0.024 RESID 96 (L): CB 40.902 40.902 41.785 -0.883 RESID 96 (L): H 7.992 7.992 8.105 -0.113 RESID 97 (K): N 118.159 118.159 118.126 0.033 RESID 97 (K): HA 3.921 3.921 3.922 -0.001 RESID 97 (K): C 178.245 178.245 178.877 -0.632 RESID 97 (K): CA 60.100 60.100 59.701 0.399 RESID 97 (K): CB 31.928 31.928 31.848 0.080 RESID 97 (K): H 8.254 8.254 8.208 0.046 RESID 98 (K): N 117.677 117.677 119.716 -2.039 RESID 98 (K): HA 3.937 3.937 4.073 -0.136 RESID 98 (K): C 177.471 177.471 178.628 -1.157 RESID 98 (K): CA 59.930 59.930 58.795 1.135 RESID 98 (K): CB 32.740 32.740 32.166 0.574 RESID 98 (K): H 7.388 7.388 8.183 -0.795 RESID 99 (M): N 119.426 119.426 119.153 0.273 RESID 99 (M): HA 4.138 4.138 4.179 -0.041 RESID 99 (M): C 178.018 178.018 178.433 -0.415 RESID 99 (M): CA 59.151 59.151 59.283 -0.132 RESID 99 (M): CB 32.550 32.550 32.575 -0.025 RESID 99 (M): H 7.934 7.934 7.957 -0.023 RESID 100 (L): N 118.006 118.006 119.069 -1.063 RESID 100 (L): HA 3.791 3.791 3.865 -0.074 RESID 100 (L): C 178.592 178.592 178.900 -0.308 RESID 100 (L): CA 58.602 58.602 58.150 0.452 RESID 100 (L): CB 40.700 40.700 41.324 -0.624 RESID 100 (L): H 8.131 8.131 7.969 0.162 RESID 101 (R): N 118.551 118.551 117.925 0.626 RESID 101 (R): HA 4.126 4.126 4.025 0.101 RESID 101 (R): C 181.117 181.117 178.554 2.563 RESID 101 (R): CA 59.277 59.277 58.938 0.340 RESID 101 (R): CB 29.792 29.792 29.642 0.150 RESID 101 (R): H 8.045 8.045 7.768 0.277 RESID 102 (D): N 122.544 122.544 121.103 1.441 RESID 102 (D): HA 4.405 4.405 4.545 -0.140 RESID 102 (D): C 178.405 178.405 178.115 0.290 RESID 102 (D): CA 57.302 57.302 56.425 0.877 RESID 102 (D): CB 40.313 40.313 40.616 -0.303 RESID 102 (D): H 8.828 8.828 8.001 0.827 RESID 103 (K): N 116.177 116.177 116.910 -0.733 RESID 103 (K): HA 4.396 4.396 4.491 -0.095 RESID 103 (K): C 176.282 176.282 176.837 -0.555 RESID 103 (K): CA 55.324 55.324 54.847 0.477 RESID 103 (K): CB 32.715 32.715 32.730 -0.015 RESID 103 (K): H 7.847 7.847 8.112 -0.265 RESID 104 (G): N 108.597 108.597 106.830 1.767 RESID 104 (G): C 174.450 174.450 174.768 -0.318 RESID 104 (G): CA 46.323 46.323 45.407 0.916 RESID 104 (G): H 7.930 7.930 7.587 0.343 RESID 105 (I): N 123.232 123.232 120.410 2.822 RESID 105 (I): HA 4.109 4.109 4.242 -0.133 RESID 105 (I): C 175.374 175.374 176.606 -1.232 RESID 105 (I): CA 60.643 60.643 60.813 -0.170 RESID 105 (I): CB 38.688 38.688 38.975 -0.287 RESID 105 (I): H 8.323 8.323 7.933 0.390 RESID 106 (T): N 123.522 123.522 122.573 0.949 RESID 106 (T): HA 4.155 4.155 4.232 -0.077 RESID 106 (T): C 173.223 173.223 173.628 -0.405 RESID 106 (T): CA 63.189 63.189 63.950 -0.762 RESID 106 (T): CB 69.242 69.242 67.938 1.304 RESID 106 (T): H 8.521 8.521 8.600 -0.079 RESID 107 (C): N 120.688 120.688 122.871 -2.183 RESID 107 (C): HA 4.867 4.867 5.348 -0.480 RESID 107 (C): C 173.798 173.798 173.640 0.158 RESID 107 (C): CA 56.552 56.552 56.411 0.141 RESID 107 (C): CB 30.462 30.462 31.575 -1.113 RESID 107 (C): H 8.247 8.247 8.128 0.119 RESID 108 (R): N 122.349 122.349 120.847 1.502 RESID 108 (R): HA 4.291 4.291 4.356 -0.065 RESID 108 (R): C 175.547 175.547 176.687 -1.140 RESID 108 (R): CA 56.300 56.300 55.203 1.097 RESID 108 (R): CB 31.276 31.276 30.455 0.821 RESID 108 (R): H 8.512 8.512 8.650 -0.138 RESID 109 (D): N 121.453 121.453 120.457 0.996 RESID 109 (D): HA 4.625 4.625 4.469 0.156 RESID 109 (D): C 174.973 174.973 176.976 -2.003 RESID 109 (D): CA 54.239 54.239 55.202 -0.963 RESID 109 (D): CB 40.956 40.956 41.248 -0.292 RESID 109 (D): H 8.399 8.399 8.390 0.009 N HA C CA CB H RESID 3 (M): -2.565 -0.161 -0.472 0.232 0.693 -0.230 RESID 4 (V): -0.832 -0.030 0.597 0.033 0.545 -0.536 RESID 5 (K): 0.437 -0.471 -0.065 1.473 -0.126 -0.042 RESID 6 (K): -1.703 -0.012 -1.466 0.118 0.840 0.007 RESID 7 (D): -2.279 -0.036 0.724 -0.318 0.367 -0.624 RESID 8 (I): 1.062 -0.102 0.273 -0.247 -0.024 0.136 RESID 9 (D): -0.797 -0.146 -0.034 0.058 0.862 0.202 RESID 10 (D): -2.033 -0.127 0.718 -0.048 -1.112 0.572 RESID 11 (T): 2.627 -0.028 -0.944 0.626 -0.438 0.018 RESID 12 (I): 0.837 -0.067 -0.344 -0.153 0.522 -0.352 RESID 13 (K): -3.291 -0.100 -0.798 0.203 0.374 -0.070 RESID 14 (S): -2.407 0.175 -0.394 -0.376 0.865 -0.157 RESID 15 (E): 0.818 0.179 0.144 -1.226 -0.211 0.042 RESID 16 (D): 1.515 -0.409 0.893 2.388 -1.121 -0.151 RESID 17 (V): 0.490 0.068 0.346 1.220 0.286 0.698 RESID 18 (V): -2.308 0.008 -0.522 -0.911 0.142 -0.266 RESID 19 (T): 0.448 0.457 -1.540 -1.997 1.056 0.256 RESID 20 (F): 0.280 -0.075 0.027 -0.407 0.596 -0.587 RESID 21 (I): -2.030 -0.093 -0.290 0.295 1.186 -0.415 RESID 22 (K): -5.376 0.018 0.271 1.106 1.606 -0.011 RESID 23 (G): 9.153 ----- -1.979 -0.103 ----- 1.604 RESID 24 (L): -3.901 0.291 0.347 -1.496 1.736 -1.105 RESID 25 (P): ----- -0.547 0.156 1.710 -0.612 ----- RESID 26 (E): -5.150 -0.095 0.103 -0.150 -0.909 0.602 RESID 27 (A): -0.856 -0.024 -2.576 0.651 -0.106 0.101 RESID 28 (P): ----- 0.070 2.023 0.462 -0.586 ----- RESID 29 (M): -1.123 0.273 -0.543 -2.232 0.420 0.287 RESID 30 (C): -1.232 0.188 1.841 1.053 2.076 0.020 RESID 31 (A): ----- 0.053 1.811 -0.114 0.112 ----- RESID 32 (Y): 5.701 0.045 0.385 -1.026 -0.663 0.715 RESID 33 (S): 10.117 -0.225 -1.204 2.421 0.065 2.388 RESID 34 (K): -1.678 -0.104 -1.472 0.468 -0.145 -0.215 RESID 35 (R): -1.503 0.058 -0.944 0.667 -0.028 -0.665 RESID 36 (M): -1.998 -0.119 -0.878 0.399 -0.752 -0.009 RESID 37 (I): -0.556 0.063 -0.436 -2.170 -1.237 -0.145 RESID 38 (D): -1.177 -0.010 1.504 -0.273 -0.797 0.033 RESID 39 (V): 2.516 -0.108 -0.835 1.045 -0.373 0.442 RESID 40 (L): -0.619 -0.210 1.140 0.794 -0.561 0.567 RESID 41 (E): -3.530 0.084 1.496 -0.833 -0.622 0.172 RESID 42 (A): 3.095 -0.100 1.750 0.841 -1.091 0.114 RESID 43 (L): -0.220 -0.198 0.251 1.296 0.757 0.005 RESID 44 (G): 1.289 ----- 0.591 0.701 ----- 0.195 RESID 45 (L): -0.394 -0.290 0.090 0.406 -0.134 -0.193 RESID 46 (E): -2.325 0.177 1.111 -0.111 0.174 -0.492 RESID 47 (Y): -1.129 0.128 -0.773 0.404 0.905 0.161 RESID 48 (T): -0.346 -0.230 -0.996 0.605 -0.021 0.007 RESID 49 (S): 1.143 0.475 0.634 -0.868 1.742 0.167 RESID 50 (F): 1.021 0.080 -0.587 0.610 0.989 -0.241 RESID 51 (D): -2.112 -0.131 0.866 0.124 0.849 -0.187 RESID 52 (V): 3.230 0.052 0.590 -1.137 0.002 0.870 RESID 53 (L): 1.049 -0.087 1.371 -0.032 -0.889 0.913 RESID 54 (A): -0.727 -0.184 -0.033 0.661 -0.814 -0.176 RESID 55 (H): -3.522 0.160 0.939 -0.695 1.261 -0.950 RESID 56 (P): ----- 0.128 ----- -0.372 -0.224 ----- RESID 57 (V): ----- 0.253 -0.423 -1.284 -0.369 1.725 RESID 58 (V): 2.089 -0.233 -0.635 -0.883 0.216 -0.566 RESID 59 (R): -0.668 -0.317 -0.060 0.693 0.404 -0.125 RESID 60 (S): -3.432 -0.086 -0.579 -0.705 -0.612 -0.244 RESID 61 (Y): -0.034 -0.180 0.342 0.055 0.749 -0.387 RESID 62 (V): -3.533 0.181 -1.058 -1.369 0.651 0.178 RESID 63 (K): -1.091 0.030 -1.940 -0.495 0.763 -0.428 RESID 64 (E): 0.236 -0.163 0.316 -0.421 -0.642 -0.349 RESID 65 (V): 0.364 -0.314 -0.316 0.402 -1.190 -0.155 RESID 66 (S): -0.114 -0.005 -0.833 -0.759 -1.179 -0.369 RESID 67 (E): 4.680 -0.180 0.785 0.534 1.917 -0.285 RESID 68 (W): -1.249 0.024 ----- -0.442 -0.709 0.509 RESID 69 (P): ----- 0.087 0.200 -0.454 -0.234 ----- RESID 70 (T): -1.904 0.062 -1.732 -1.678 0.534 -0.359 RESID 71 (I): -0.338 -0.028 0.373 -1.364 1.187 0.146 RESID 72 (P): ----- 0.596 -0.264 0.102 4.449 ----- RESID 73 (Q): -4.029 -0.326 -0.287 0.685 0.623 -0.109 RESID 74 (L): 2.987 0.011 -1.777 0.619 0.769 -0.402 RESID 75 (F): 3.118 -0.215 0.053 0.694 -0.828 0.231 RESID 76 (I): -3.536 0.135 -0.046 -0.043 0.061 -0.643 RESID 77 (K): 3.289 0.250 -0.481 -0.643 1.191 1.173 RESID 78 (A): -1.637 -0.266 -0.579 -0.245 -0.115 0.712 RESID 79 (E): 1.402 -0.040 -0.065 0.439 -0.732 0.405 RESID 80 (F): 0.789 -0.163 0.470 -0.566 -0.446 0.251 RESID 81 (V): 4.243 -0.286 -0.093 0.754 -1.366 0.201 RESID 82 (G): -5.477 ----- 0.008 0.798 ----- -0.550 RESID 83 (G): -2.405 ----- -1.345 -0.083 ----- -0.944 RESID 84 (L): -3.215 -0.388 -0.342 0.279 0.871 0.416 RESID 85 (D): 1.318 -0.195 -0.195 0.617 -1.235 0.137 RESID 86 (I): 0.991 -0.079 -0.384 -0.791 0.156 0.286 RESID 87 (V): 2.208 -0.383 -0.422 0.987 1.097 0.170 RESID 88 (T): 0.385 -0.209 0.377 0.626 0.069 0.779 RESID 89 (K): 1.104 -0.003 0.909 0.168 -0.098 0.150 RESID 90 (M): -0.916 0.126 0.735 -0.467 1.417 0.437 RESID 91 (L): 3.337 0.204 1.078 0.353 -0.012 0.971 RESID 92 (E): 0.692 -0.034 -0.271 0.266 -0.052 0.254 RESID 93 (S): -0.560 0.030 0.225 0.716 0.574 0.522 RESID 94 (G): -1.632 ----- -0.455 -0.796 ----- -0.183 RESID 95 (D): 1.291 0.113 1.135 0.460 0.487 0.490 RESID 96 (L): 2.697 0.072 -1.536 0.024 -0.883 -0.113 RESID 97 (K): 0.033 -0.001 -0.632 0.399 0.080 0.046 RESID 98 (K): -2.039 -0.136 -1.157 1.135 0.574 -0.795 RESID 99 (M): 0.273 -0.041 -0.415 -0.132 -0.025 -0.023 RESID 100 (L): -1.063 -0.074 -0.308 0.452 -0.624 0.162 RESID 101 (R): 0.626 0.101 2.563 0.340 0.150 0.277 RESID 102 (D): 1.441 -0.140 0.290 0.877 -0.303 0.827 RESID 103 (K): -0.733 -0.095 -0.555 0.477 -0.015 -0.265 RESID 104 (G): 1.767 ----- -0.318 0.916 ----- 0.343 RESID 105 (I): 2.822 -0.133 -1.232 -0.170 -0.287 0.390 RESID 106 (T): 0.949 -0.077 -0.405 -0.762 1.304 -0.079 RESID 107 (C): -2.183 -0.480 0.158 0.141 -1.113 0.119 RESID 108 (R): 1.502 -0.065 -1.140 1.097 0.821 -0.138 RESID 109 (D): 0.996 0.156 -2.003 -0.963 -0.292 0.009 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 100 Average Difference: 0.071 +/- 2.616 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 114 Average Difference: 0.021 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 106 Average Difference: 0.094 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 0.850 ppm Count: 108 Average Difference: -0.062 +/- 0.852 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 102 Average Difference: -0.131 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 101 Average Difference: -0.082 +/- 0.541 ppm