For BMRB entry 17551: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 119.549 -5.128 RESID 2 (F): HA 4.205 4.205 4.953 -0.748 RESID 2 (F): C 177.675 177.675 176.320 1.355 RESID 2 (F): CA 59.748 59.748 58.712 1.036 RESID 2 (F): CB 41.014 41.014 39.439 1.575 RESID 2 (F): H 9.501 9.501 8.592 0.909 RESID 3 (T): N 118.304 118.304 114.519 3.785 RESID 3 (T): HA 4.021 4.021 4.344 -0.323 RESID 3 (T): C 173.811 173.811 175.152 -1.341 RESID 3 (T): CA 63.646 63.646 64.040 -0.394 RESID 3 (T): CB 69.230 69.230 68.853 0.377 RESID 3 (T): H 7.721 7.721 8.112 -0.391 RESID 4 (G): N 113.320 113.320 113.363 -0.043 RESID 4 (G): C 169.382 169.382 171.846 -2.464 RESID 4 (G): CA 44.343 44.343 44.691 -0.348 RESID 4 (G): H 8.881 8.881 8.429 0.452 RESID 5 (K): N 120.330 120.330 120.232 0.098 RESID 5 (K): HA 5.255 5.255 4.991 0.264 RESID 5 (K): C 174.306 174.306 174.765 -0.459 RESID 5 (K): CA 54.232 54.232 54.795 -0.563 RESID 5 (K): CB 35.137 35.137 34.857 0.280 RESID 5 (K): H 7.914 7.914 7.888 0.026 RESID 6 (Y): N 122.260 122.260 123.075 -0.815 RESID 6 (Y): HA 5.617 5.617 5.819 -0.202 RESID 6 (Y): C 174.519 174.519 175.541 -1.022 RESID 6 (Y): CA 55.158 55.158 56.022 -0.864 RESID 6 (Y): CB 41.637 41.637 42.285 -0.648 RESID 6 (Y): H 9.736 9.736 8.664 1.072 RESID 7 (E): N 122.025 122.025 121.346 0.679 RESID 7 (E): HA 5.096 5.096 5.366 -0.270 RESID 7 (E): C 174.888 174.888 175.596 -0.708 RESID 7 (E): CA 53.988 53.988 53.918 0.070 RESID 7 (E): CB 33.716 33.716 34.535 -0.819 RESID 7 (E): H 9.461 9.461 8.723 0.738 RESID 8 (F): N 126.529 126.529 124.356 2.173 RESID 8 (F): HA 4.599 4.599 4.290 0.309 RESID 8 (F): C 172.999 172.999 175.444 -2.445 RESID 8 (F): CA 59.847 59.847 60.984 -1.137 RESID 8 (F): CB 40.687 40.687 39.450 1.237 RESID 8 (F): H 7.986 7.986 8.620 -0.634 RESID 9 (E): N 129.046 129.046 127.032 2.014 RESID 9 (E): HA 4.306 4.306 4.670 -0.364 RESID 9 (E): C 174.528 174.528 176.060 -1.532 RESID 9 (E): CA 56.545 56.545 56.952 -0.407 RESID 9 (E): CB 32.798 32.798 32.472 0.326 RESID 9 (E): H 9.151 9.151 8.735 0.416 RESID 10 (S): N 111.041 111.041 113.551 -2.510 RESID 10 (S): HA 4.258 4.258 4.971 -0.713 RESID 10 (S): C 171.216 171.216 172.110 -0.894 RESID 10 (S): CA 57.930 57.930 57.617 0.313 RESID 10 (S): CB 64.720 64.720 66.394 -1.674 RESID 10 (S): H 7.612 7.612 7.823 -0.211 RESID 11 (D): N 118.058 118.058 118.494 -0.436 RESID 11 (D): HA 5.500 5.500 5.149 0.351 RESID 11 (D): C 174.845 174.845 174.635 0.210 RESID 11 (D): CA 51.633 51.633 53.340 -1.707 RESID 11 (D): H 8.632 8.632 8.437 0.195 RESID 12 (E): N 117.523 117.523 120.037 -2.514 RESID 12 (E): HA 4.782 4.782 4.664 0.118 RESID 12 (E): C 175.293 175.293 176.110 -0.817 RESID 12 (E): CB 33.450 33.450 32.979 0.471 RESID 12 (E): H 8.562 8.562 8.935 -0.373 RESID 13 (N): N 118.877 118.877 121.516 -2.639 RESID 13 (N): HA 4.742 4.742 4.508 0.234 RESID 13 (N): C 175.303 175.303 175.302 0.001 RESID 13 (N): CA 53.373 53.373 54.492 -1.119 RESID 13 (N): CB 37.207 37.207 37.261 -0.054 RESID 13 (N): H 9.110 9.110 9.174 -0.064 RESID 14 (Y): N 118.061 118.061 120.678 -2.617 RESID 14 (Y): HA 4.015 4.015 4.117 -0.102 RESID 14 (Y): C 176.581 176.581 176.610 -0.029 RESID 14 (Y): CA 62.797 62.797 63.173 -0.376 RESID 14 (Y): CB 38.998 38.998 38.579 0.419 RESID 14 (Y): H 8.731 8.731 7.713 1.018 RESID 15 (D): N 115.317 115.317 117.697 -2.380 RESID 15 (D): HA 4.112 4.112 4.432 -0.320 RESID 15 (D): C 178.333 178.333 178.206 0.127 RESID 15 (D): CA 57.819 57.819 59.196 -1.377 RESID 15 (D): CB 40.410 40.410 40.165 0.245 RESID 15 (D): H 8.316 8.316 9.039 -0.723 RESID 16 (D): N 117.774 117.774 120.032 -2.258 RESID 16 (D): HA 4.392 4.392 4.403 -0.011 RESID 16 (D): C 178.597 178.597 178.163 0.434 RESID 16 (D): CA 56.348 56.348 57.256 -0.908 RESID 16 (D): CB 39.883 39.883 40.982 -1.099 RESID 16 (D): H 8.449 8.449 8.209 0.240 RESID 17 (F): N 120.363 120.363 120.757 -0.394 RESID 17 (F): HA 4.068 4.068 4.072 -0.004 RESID 17 (F): C 176.755 176.755 177.200 -0.445 RESID 17 (F): CA 61.840 61.840 61.463 0.377 RESID 17 (F): CB 39.794 39.794 39.028 0.766 RESID 17 (F): H 7.931 7.931 8.118 -0.187 RESID 18 (V): N 110.180 110.180 117.091 -6.911 RESID 18 (V): HA 3.595 3.595 3.468 0.127 RESID 18 (V): C 178.434 178.434 177.730 0.704 RESID 18 (V): CA 64.697 64.697 66.656 -1.959 RESID 18 (V): CB 29.602 29.602 31.305 -1.703 RESID 18 (V): H 8.294 8.294 8.291 0.003 RESID 19 (K): N 119.749 119.749 117.727 2.022 RESID 19 (K): HA 4.108 4.108 4.101 0.007 RESID 19 (K): C 179.796 179.796 178.821 0.975 RESID 19 (K): CA 58.320 58.320 58.214 0.106 RESID 19 (K): CB 31.918 31.918 31.884 0.035 RESID 19 (K): H 7.382 7.382 8.311 -0.929 RESID 20 (K): N 121.187 121.187 118.726 2.461 RESID 20 (K): HA 4.071 4.071 4.116 -0.045 RESID 20 (K): C 179.071 179.071 178.941 0.130 RESID 20 (K): CA 57.347 57.347 57.521 -0.174 RESID 20 (K): CB 30.633 30.633 32.734 -2.101 RESID 20 (K): H 7.718 7.718 7.335 0.383 RESID 21 (I): N 109.363 109.363 112.068 -2.705 RESID 21 (I): HA 4.212 4.212 3.834 0.378 RESID 21 (I): C 176.366 176.366 176.577 -0.211 RESID 21 (I): CA 61.610 61.610 61.892 -0.281 RESID 21 (I): CB 36.968 36.968 37.657 -0.689 RESID 21 (I): H 7.591 7.591 7.730 -0.139 RESID 22 (G): N 107.961 107.961 108.701 -0.740 RESID 22 (G): C 174.877 174.877 174.855 0.022 RESID 22 (G): CA 45.510 45.510 45.153 0.357 RESID 22 (G): H 7.260 7.260 7.305 -0.045 RESID 23 (L): N 120.597 120.597 122.630 -2.033 RESID 23 (L): HA 4.207 4.207 4.524 -0.317 RESID 23 (L): CA 52.923 52.923 52.948 -0.025 RESID 23 (L): CB 42.241 42.241 43.372 -1.131 RESID 23 (L): H 7.314 7.314 7.994 -0.680 RESID 24 (P): HA 4.537 4.537 4.495 0.042 RESID 24 (P): C 177.702 177.702 177.746 -0.044 RESID 24 (P): CA 61.891 61.891 62.566 -0.675 RESID 24 (P): CB 32.260 32.260 32.919 -0.659 RESID 25 (A): N 123.142 123.142 127.513 -4.371 RESID 25 (A): HA 3.935 3.935 3.932 0.003 RESID 25 (A): C 179.461 179.461 179.643 -0.182 RESID 25 (A): CA 55.314 55.314 55.353 -0.039 RESID 25 (A): CB 18.220 18.220 18.458 -0.238 RESID 25 (A): H 8.738 8.738 8.805 -0.067 RESID 26 (D): N 115.440 115.440 117.446 -2.006 RESID 26 (D): HA 4.379 4.379 4.415 -0.036 RESID 26 (D): C 179.291 179.291 178.120 1.171 RESID 26 (D): CA 56.015 56.015 57.159 -1.144 RESID 26 (D): CB 38.136 38.136 40.287 -2.151 RESID 26 (D): H 8.971 8.971 8.730 0.241 RESID 27 (K): N 122.292 122.292 117.652 4.640 RESID 27 (K): HA 4.160 4.160 4.376 -0.216 RESID 27 (K): C 177.758 177.758 178.498 -0.740 RESID 27 (K): CA 58.022 58.022 56.956 1.066 RESID 27 (K): CB 31.334 31.334 32.835 -1.501 RESID 27 (K): H 7.434 7.434 7.598 -0.164 RESID 28 (I): N 119.737 119.737 122.235 -2.498 RESID 28 (I): HA 3.586 3.586 3.876 -0.290 RESID 28 (I): C 180.386 180.386 177.874 2.512 RESID 28 (I): CA 65.027 65.027 65.530 -0.503 RESID 28 (I): CB 37.002 37.002 38.093 -1.091 RESID 28 (I): H 8.016 8.016 8.517 -0.501 RESID 29 (E): N 117.216 117.216 116.744 0.472 RESID 29 (E): HA 4.294 4.294 4.121 0.173 RESID 29 (E): C 179.024 179.024 178.914 0.110 RESID 29 (E): CA 58.139 58.139 58.541 -0.402 RESID 29 (E): CB 28.028 28.028 29.507 -1.479 RESID 29 (E): H 7.755 7.755 7.952 -0.197 RESID 30 (M): N 119.183 119.183 120.333 -1.150 RESID 30 (M): HA 4.194 4.194 4.443 -0.249 RESID 30 (M): C 177.683 177.683 177.337 0.346 RESID 30 (M): CA 58.150 58.150 57.092 1.058 RESID 30 (M): CB 33.162 33.162 33.005 0.157 RESID 30 (M): H 7.659 7.659 7.744 -0.085 RESID 31 (G): N 102.603 102.603 105.913 -3.310 RESID 31 (G): C 172.264 172.264 172.928 -0.664 RESID 31 (G): CA 45.433 45.433 44.582 0.851 RESID 31 (G): H 7.839 7.839 8.515 -0.676 RESID 32 (R): N 121.453 121.453 120.118 1.335 RESID 32 (R): HA 3.072 3.072 4.441 -1.369 RESID 32 (R): C 175.932 175.932 175.107 0.825 RESID 32 (R): CA 56.894 56.894 54.944 1.950 RESID 32 (R): CB 29.004 29.004 31.493 -2.489 RESID 32 (R): H 6.954 6.954 7.195 -0.241 RESID 33 (N): N 127.905 127.905 117.142 10.763 RESID 33 (N): HA 4.066 4.066 4.021 0.045 RESID 33 (N): C 173.939 173.939 174.075 -0.136 RESID 33 (N): CA 53.539 53.539 54.152 -0.613 RESID 33 (N): CB 37.017 37.017 37.948 -0.931 RESID 33 (N): H 8.990 8.990 8.337 0.653 RESID 34 (C): N 116.649 116.649 115.592 1.057 RESID 34 (C): HA 4.018 4.018 4.627 -0.609 RESID 34 (C): C 175.384 175.384 174.852 0.532 RESID 34 (C): CA 57.216 57.216 56.718 0.498 RESID 34 (C): CB 27.200 27.200 30.768 -3.568 RESID 34 (C): H 7.443 7.443 7.394 0.049 RESID 35 (K): N 130.727 130.727 121.970 8.757 RESID 35 (K): HA 4.296 4.296 4.383 -0.087 RESID 35 (K): C 175.272 175.272 175.481 -0.209 RESID 35 (K): CA 55.577 55.577 55.711 -0.134 RESID 35 (K): CB 29.487 29.487 31.027 -1.540 RESID 35 (K): H 8.691 8.691 8.459 0.232 RESID 36 (I): N 125.658 125.658 125.197 0.461 RESID 36 (I): HA 4.010 4.010 4.575 -0.565 RESID 36 (I): C 177.115 177.115 175.895 1.220 RESID 36 (I): CA 62.608 62.608 58.944 3.664 RESID 36 (I): CB 39.739 39.739 37.777 1.962 RESID 36 (I): H 7.658 7.658 8.184 -0.526 RESID 37 (V): N 130.730 130.730 129.403 1.327 RESID 37 (V): HA 5.105 5.105 5.177 -0.072 RESID 37 (V): C 175.295 175.295 176.123 -0.828 RESID 37 (V): CA 60.845 60.845 61.014 -0.169 RESID 37 (V): CB 33.716 33.716 33.287 0.429 RESID 37 (V): H 7.909 7.909 8.246 -0.337 RESID 38 (T): N 127.066 127.066 125.042 2.024 RESID 38 (T): HA 5.405 5.405 5.409 -0.004 RESID 38 (T): C 174.035 174.035 174.275 -0.240 RESID 38 (T): CA 61.303 61.303 61.243 0.060 RESID 38 (T): CB 70.474 70.474 69.283 1.191 RESID 38 (T): H 9.393 9.393 9.145 0.248 RESID 39 (E): N 126.804 126.804 128.880 -2.076 RESID 39 (E): HA 5.216 5.216 4.639 0.577 RESID 39 (E): C 174.379 174.379 174.942 -0.563 RESID 39 (E): CA 54.232 54.232 55.855 -1.623 RESID 39 (E): CB 32.531 32.531 30.654 1.877 RESID 39 (E): H 9.728 9.728 8.448 1.280 RESID 40 (V): N 125.405 125.405 126.091 -0.686 RESID 40 (V): HA 4.859 4.859 5.346 -0.487 RESID 40 (V): C 176.139 176.139 175.523 0.616 RESID 40 (V): CA 60.091 60.091 60.016 0.075 RESID 40 (V): CB 33.952 33.952 33.450 0.502 RESID 40 (V): H 9.326 9.326 8.968 0.358 RESID 41 (V): N 127.197 127.197 127.882 -0.685 RESID 41 (V): HA 4.144 4.144 4.358 -0.214 RESID 41 (V): C 173.604 173.604 174.323 -0.719 RESID 41 (V): CA 62.522 62.522 60.373 2.149 RESID 41 (V): CB 33.757 33.757 33.697 0.060 RESID 41 (V): H 8.811 8.811 8.618 0.193 RESID 42 (Q): N 130.317 130.317 126.813 3.504 RESID 42 (Q): HA 4.430 4.430 4.001 0.429 RESID 42 (Q): C 174.239 174.239 174.865 -0.626 RESID 42 (Q): CA 52.960 52.960 56.094 -3.134 RESID 42 (Q): CB 29.877 29.877 28.696 1.181 RESID 42 (Q): H 8.345 8.345 8.703 -0.358 RESID 43 (N): N 125.513 125.513 127.467 -1.954 RESID 43 (N): HA 4.826 4.826 4.820 0.006 RESID 43 (N): C 175.350 175.350 175.206 0.144 RESID 43 (N): CA 51.303 51.303 51.844 -0.541 RESID 43 (N): CB 39.051 39.051 38.822 0.229 RESID 43 (N): H 8.772 8.772 7.817 0.955 RESID 44 (G): N 115.694 115.694 111.464 4.230 RESID 44 (G): C 173.199 173.199 174.933 -1.734 RESID 44 (G): CA 46.964 46.964 46.871 0.093 RESID 44 (G): H 9.187 9.187 8.524 0.663 RESID 45 (N): N 125.520 125.520 123.388 2.132 RESID 45 (N): HA 4.991 4.991 4.877 0.114 RESID 45 (N): C 173.822 173.822 173.032 0.790 RESID 45 (N): CA 52.215 52.215 52.397 -0.182 RESID 45 (N): CB 38.700 38.700 40.371 -1.671 RESID 45 (N): H 8.854 8.854 8.281 0.573 RESID 46 (D): N 120.842 120.842 121.346 -0.504 RESID 46 (D): HA 5.185 5.185 5.139 0.046 RESID 46 (D): C 174.705 174.705 174.501 0.204 RESID 46 (D): CA 53.658 53.658 52.937 0.721 RESID 46 (D): CB 41.025 41.025 41.372 -0.347 RESID 46 (D): H 7.921 7.921 7.811 0.110 RESID 47 (F): N 121.470 121.470 125.334 -3.864 RESID 47 (F): HA 5.161 5.161 5.061 0.100 RESID 47 (F): C 177.125 177.125 175.892 1.233 RESID 47 (F): CA 56.591 56.591 55.907 0.684 RESID 47 (F): CB 44.035 44.035 41.074 2.961 RESID 47 (F): H 9.263 9.263 8.697 0.566 RESID 48 (T): N 116.950 116.950 114.807 2.143 RESID 48 (T): HA 4.861 4.861 4.518 0.343 RESID 48 (T): C 172.499 172.499 173.735 -1.236 RESID 48 (T): CA 62.943 62.943 61.572 1.371 RESID 48 (T): CB 70.360 70.360 69.331 1.030 RESID 48 (T): H 8.831 8.831 8.290 0.541 RESID 49 (W): N 132.266 132.266 128.384 3.882 RESID 49 (W): HA 4.955 4.955 4.981 -0.026 RESID 49 (W): C 175.842 175.842 174.996 0.846 RESID 49 (W): CA 57.286 57.286 56.257 1.029 RESID 49 (W): CB 31.894 31.894 31.553 0.341 RESID 49 (W): H 9.914 9.914 9.049 0.865 RESID 50 (T): N 131.707 131.707 123.095 8.612 RESID 50 (T): HA 5.928 5.928 4.851 1.077 RESID 50 (T): C 173.408 173.408 173.170 0.238 RESID 50 (T): CA 60.993 60.993 61.673 -0.680 RESID 50 (T): CB 70.957 70.957 69.853 1.104 RESID 50 (T): H 9.524 9.524 8.143 1.381 RESID 51 (Q): N 124.680 124.680 126.730 -2.050 RESID 51 (Q): HA 5.056 5.056 4.909 0.147 RESID 51 (Q): C 175.328 175.328 174.591 0.737 RESID 51 (Q): CA 56.309 56.309 54.551 1.758 RESID 51 (Q): CB 29.046 29.046 30.633 -1.587 RESID 51 (Q): H 9.456 9.456 9.306 0.150 RESID 52 (H): N 122.268 122.268 124.594 -2.326 RESID 52 (H): HA 5.051 5.051 4.976 0.075 RESID 52 (H): C 174.819 174.819 174.325 0.494 RESID 52 (H): CA 54.039 54.039 54.978 -0.939 RESID 52 (H): CB 29.432 29.432 32.254 -2.822 RESID 52 (H): H 9.534 9.534 8.853 0.681 RESID 53 (F): N 129.837 129.837 124.852 4.985 RESID 53 (F): HA 4.584 4.584 4.973 -0.389 RESID 53 (F): CA 56.312 56.312 53.375 2.937 RESID 53 (F): CB 40.660 40.660 41.882 -1.222 RESID 53 (F): H 8.641 8.641 9.007 -0.366 RESID 54 (P): HA 4.291 4.291 4.369 -0.078 RESID 54 (P): C 177.389 177.389 176.702 0.687 RESID 54 (P): CA 63.569 63.569 63.611 -0.042 RESID 54 (P): CB 30.471 30.471 31.022 -0.551 RESID 55 (G): N 113.867 113.867 113.059 0.808 RESID 55 (G): C 175.164 175.164 174.074 1.090 RESID 55 (G): CA 45.258 45.258 45.059 0.199 RESID 55 (G): H 8.926 8.926 8.561 0.365 RESID 56 (G): N 108.877 108.877 108.223 0.654 RESID 56 (G): C 174.054 174.054 172.557 1.497 RESID 56 (G): CA 44.534 44.534 44.643 -0.109 RESID 56 (G): H 8.426 8.426 7.815 0.611 RESID 57 (R): N 123.871 123.871 119.359 4.512 RESID 57 (R): HA 4.483 4.483 4.505 -0.022 RESID 57 (R): C 176.728 176.728 175.690 1.038 RESID 57 (R): CA 56.217 56.217 56.132 0.085 RESID 57 (R): CB 31.388 31.388 30.668 0.720 RESID 57 (R): H 8.474 8.474 8.568 -0.094 RESID 58 (T): N 122.156 122.156 116.067 6.089 RESID 58 (T): HA 5.299 5.299 4.702 0.597 RESID 58 (T): C 174.092 174.092 174.931 -0.839 RESID 58 (T): CA 62.125 62.125 61.021 1.104 RESID 58 (T): CB 70.339 70.339 70.917 -0.578 RESID 58 (T): H 8.818 8.818 8.365 0.453 RESID 59 (T): N 127.287 127.287 119.668 7.619 RESID 59 (T): HA 4.505 4.505 4.710 -0.205 RESID 59 (T): C 172.626 172.626 172.414 0.212 RESID 59 (T): CA 62.163 62.163 61.653 0.510 RESID 59 (T): CB 70.565 70.565 71.345 -0.780 RESID 59 (T): H 9.281 9.281 8.934 0.347 RESID 60 (T): N 123.658 123.658 120.821 2.837 RESID 60 (T): HA 5.105 5.105 5.091 0.014 RESID 60 (T): C 172.453 172.453 173.638 -1.185 RESID 60 (T): CA 61.277 61.277 61.412 -0.135 RESID 60 (T): CB 70.432 70.432 70.462 -0.030 RESID 60 (T): H 8.952 8.952 8.414 0.538 RESID 61 (N): N 124.292 124.292 126.018 -1.726 RESID 61 (N): HA 5.384 5.384 5.118 0.266 RESID 61 (N): C 173.609 173.609 174.272 -0.663 RESID 61 (N): CA 52.190 52.190 52.641 -0.451 RESID 61 (N): CB 43.987 43.987 41.912 2.075 RESID 61 (N): H 8.848 8.848 9.159 -0.311 RESID 62 (S): N 118.046 118.046 119.238 -1.192 RESID 62 (S): HA 5.659 5.659 5.053 0.606 RESID 62 (S): C 172.545 172.545 173.084 -0.539 RESID 62 (S): CA 56.974 56.974 58.517 -1.543 RESID 62 (S): CB 64.719 64.719 64.881 -0.162 RESID 62 (S): H 8.986 8.986 8.839 0.147 RESID 63 (F): N 118.769 118.769 118.620 0.149 RESID 63 (F): HA 5.016 5.016 4.960 0.056 RESID 63 (F): C 172.500 172.500 173.480 -0.980 RESID 63 (F): CA 55.793 55.793 56.121 -0.328 RESID 63 (F): CB 39.459 39.459 41.256 -1.797 RESID 63 (F): H 8.514 8.514 8.451 0.063 RESID 64 (T): N 120.318 120.318 119.064 1.254 RESID 64 (T): HA 5.617 5.617 4.981 0.636 RESID 64 (T): C 175.240 175.240 174.717 0.523 RESID 64 (T): CA 60.409 60.409 61.762 -1.353 RESID 64 (T): CB 71.213 71.213 69.970 1.243 RESID 64 (T): H 9.743 9.743 8.712 1.031 RESID 65 (I): N 127.640 127.640 127.942 -0.302 RESID 65 (I): HA 4.089 4.089 3.949 0.140 RESID 65 (I): C 176.477 176.477 177.547 -1.070 RESID 65 (I): CA 59.299 59.299 61.834 -2.535 RESID 65 (I): CB 35.445 35.445 36.160 -0.716 RESID 65 (I): H 8.961 8.961 9.015 -0.054 RESID 66 (D): N 117.361 117.361 125.121 -7.760 RESID 66 (D): HA 4.080 4.080 4.220 -0.140 RESID 66 (D): C 174.730 174.730 174.448 0.282 RESID 66 (D): CA 57.150 57.150 55.711 1.439 RESID 66 (D): CB 38.442 38.442 40.550 -2.108 RESID 66 (D): H 9.264 9.264 9.368 -0.104 RESID 67 (K): N 121.171 121.171 119.051 2.120 RESID 67 (K): HA 4.805 4.805 4.588 0.217 RESID 67 (K): C 175.115 175.115 174.582 0.533 RESID 67 (K): CA 53.900 53.900 54.488 -0.588 RESID 67 (K): CB 34.256 34.256 35.617 -1.361 RESID 67 (K): H 8.185 8.185 7.809 0.376 RESID 68 (E): N 130.373 130.373 126.298 4.075 RESID 68 (E): HA 4.194 4.194 4.413 -0.219 RESID 68 (E): C 175.449 175.449 175.527 -0.078 RESID 68 (E): CA 58.343 58.343 56.787 1.556 RESID 68 (E): H 8.879 8.879 8.763 0.116 RESID 69 (A): N 130.113 130.113 130.404 -0.291 RESID 69 (A): HA 4.924 4.924 4.746 0.178 RESID 69 (A): C 175.797 175.797 175.567 0.230 RESID 69 (A): CA 50.151 50.151 50.441 -0.290 RESID 69 (A): CB 22.239 22.239 22.415 -0.176 RESID 69 (A): H 8.864 8.864 9.133 -0.269 RESID 70 (D): N 120.889 120.889 123.551 -2.662 RESID 70 (D): HA 4.852 4.852 4.701 0.151 RESID 70 (D): C 175.541 175.541 175.099 0.442 RESID 70 (D): CA 54.211 54.211 54.416 -0.205 RESID 70 (D): CB 41.052 41.052 40.755 0.297 RESID 70 (D): H 8.319 8.319 8.565 -0.246 RESID 71 (M): N 125.005 125.005 122.022 2.983 RESID 71 (M): HA 4.743 4.743 4.772 -0.029 RESID 71 (M): C 174.047 174.047 173.833 0.214 RESID 71 (M): CA 54.265 54.265 53.979 0.286 RESID 71 (M): CB 39.844 39.844 37.622 2.222 RESID 71 (M): H 8.796 8.796 8.695 0.101 RESID 72 (E): N 118.909 118.909 119.962 -1.053 RESID 72 (E): HA 5.613 5.613 5.568 0.045 RESID 72 (E): C 176.109 176.109 175.279 0.830 RESID 72 (E): CA 53.790 53.790 54.469 -0.679 RESID 72 (E): CB 33.986 33.986 33.893 0.093 RESID 72 (E): H 9.225 9.225 8.663 0.562 RESID 73 (T): N 109.667 109.667 116.116 -6.449 RESID 73 (T): HA 4.538 4.538 4.738 -0.200 RESID 73 (T): C 176.660 176.660 176.172 0.488 RESID 73 (T): CA 59.666 59.666 60.090 -0.424 RESID 73 (T): CB 69.710 69.710 70.700 -0.990 RESID 73 (T): H 8.904 8.904 8.426 0.478 RESID 74 (M): N 117.519 117.519 118.589 -1.070 RESID 74 (M): HA 4.776 4.776 4.372 0.404 RESID 74 (M): C 176.641 176.641 177.216 -0.575 RESID 74 (M): CA 58.631 58.631 57.570 1.061 RESID 74 (M): H 8.206 8.206 8.617 -0.411 RESID 75 (G): N 103.810 103.810 104.387 -0.577 RESID 75 (G): C 173.956 173.956 174.989 -1.033 RESID 75 (G): CA 43.728 43.728 44.544 -0.816 RESID 75 (G): H 8.067 8.067 7.600 0.467 RESID 76 (G): N 108.498 108.498 109.098 -0.600 RESID 76 (G): C 173.267 173.267 174.087 -0.820 RESID 76 (G): CA 44.563 44.563 44.759 -0.196 RESID 76 (G): H 7.702 7.702 7.501 0.201 RESID 77 (R): N 121.161 121.161 120.017 1.144 RESID 77 (R): HA 4.348 4.348 4.622 -0.274 RESID 77 (R): C 176.083 176.083 175.300 0.783 RESID 77 (R): CA 55.350 55.350 54.579 0.771 RESID 77 (R): CB 30.904 30.904 32.242 -1.338 RESID 77 (R): H 7.328 7.328 7.680 -0.352 RESID 78 (K): N 126.790 126.790 125.270 1.520 RESID 78 (K): HA 5.147 5.147 4.938 0.209 RESID 78 (K): C 176.961 176.961 176.049 0.912 RESID 78 (K): CA 55.487 55.487 55.531 -0.044 RESID 78 (K): CB 32.769 32.769 32.795 -0.026 RESID 78 (K): H 8.771 8.771 8.740 0.031 RESID 79 (F): N 119.480 119.480 122.031 -2.551 RESID 79 (F): HA 4.898 4.898 5.001 -0.103 RESID 79 (F): C 171.587 171.587 173.297 -1.710 RESID 79 (F): CA 55.817 55.817 56.681 -0.864 RESID 79 (F): CB 40.702 40.702 41.006 -0.304 RESID 79 (F): H 8.794 8.794 8.573 0.221 RESID 80 (K): N 119.760 119.760 119.283 0.477 RESID 80 (K): HA 5.460 5.460 5.376 0.084 RESID 80 (K): C 176.538 176.538 175.429 1.109 RESID 80 (K): CA 53.988 53.988 55.096 -1.108 RESID 80 (K): CB 35.754 35.754 36.435 -0.681 RESID 80 (K): H 8.414 8.414 8.425 -0.011 RESID 81 (A): N 121.171 121.171 124.848 -3.677 RESID 81 (A): HA 4.738 4.738 4.580 0.158 RESID 81 (A): C 175.290 175.290 174.995 0.295 RESID 81 (A): CA 51.262 51.262 51.430 -0.168 RESID 81 (A): CB 22.568 22.568 21.842 0.726 RESID 81 (A): H 8.525 8.525 8.843 -0.318 RESID 82 (T): N 117.970 117.970 116.649 1.321 RESID 82 (T): HA 4.292 4.292 4.702 -0.410 RESID 82 (T): C 172.556 172.556 173.846 -1.290 RESID 82 (T): CA 61.640 61.640 61.674 -0.034 RESID 82 (T): CB 68.485 68.485 69.489 -1.004 RESID 82 (T): H 8.448 8.448 8.490 -0.042 RESID 83 (V): N 131.564 131.564 125.575 5.989 RESID 83 (V): HA 3.784 3.784 4.716 -0.932 RESID 83 (V): C 174.167 174.167 174.734 -0.567 RESID 83 (V): CA 62.059 62.059 60.710 1.349 RESID 83 (V): CB 31.076 31.076 33.447 -2.371 RESID 83 (V): H 9.722 9.722 7.929 1.793 RESID 84 (K): N 125.930 125.930 124.657 1.273 RESID 84 (K): HA 4.851 4.851 4.758 0.093 RESID 84 (K): C 175.025 175.025 174.214 0.811 RESID 84 (K): CA 54.213 54.213 54.158 0.055 RESID 84 (K): CB 35.076 35.076 35.598 -0.522 RESID 84 (K): H 8.541 8.541 9.184 -0.643 RESID 85 (M): N 119.366 119.366 120.280 -0.914 RESID 85 (M): HA 5.517 5.517 5.318 0.199 RESID 85 (M): C 175.698 175.698 175.715 -0.017 RESID 85 (M): CA 54.256 54.256 54.674 -0.418 RESID 85 (M): CB 35.406 35.406 36.219 -0.813 RESID 85 (M): H 8.992 8.992 8.503 0.489 RESID 86 (E): N 125.741 125.741 123.589 2.152 RESID 86 (E): HA 4.654 4.654 4.569 0.085 RESID 86 (E): C 177.223 177.223 176.591 0.632 RESID 86 (E): CA 54.213 54.213 55.078 -0.865 RESID 86 (E): CB 31.578 31.578 28.954 2.624 RESID 86 (E): H 9.063 9.063 9.093 -0.030 RESID 87 (G): N 117.720 117.720 112.140 5.580 RESID 87 (G): C 175.275 175.275 175.494 -0.219 RESID 87 (G): CA 46.902 46.902 44.634 2.268 RESID 87 (G): H 9.300 9.300 8.618 0.682 RESID 88 (G): N 109.070 109.070 105.442 3.628 RESID 88 (G): C 172.863 172.863 174.061 -1.198 RESID 88 (G): CA 44.853 44.853 45.005 -0.152 RESID 88 (G): H 8.739 8.739 8.376 0.363 RESID 89 (K): N 120.150 120.150 119.236 0.914 RESID 89 (K): HA 5.113 5.113 5.103 0.011 RESID 89 (K): C 175.487 175.487 175.697 -0.210 RESID 89 (K): CA 54.363 54.363 54.591 -0.228 RESID 89 (K): CB 33.753 33.753 34.337 -0.584 RESID 89 (K): H 7.853 7.853 7.511 0.342 RESID 90 (I): N 124.537 124.537 125.736 -1.199 RESID 90 (I): HA 4.489 4.489 4.344 0.145 RESID 90 (I): C 175.679 175.679 175.036 0.643 RESID 90 (I): CA 60.930 60.930 61.188 -0.258 RESID 90 (I): CB 38.367 38.367 37.467 0.900 RESID 90 (I): H 9.081 9.081 8.910 0.171 RESID 91 (V): N 124.871 124.871 128.346 -3.475 RESID 91 (V): HA 4.591 4.591 5.069 -0.478 RESID 91 (V): C 173.890 173.890 173.303 0.587 RESID 91 (V): CA 60.743 60.743 58.707 2.036 RESID 91 (V): CB 35.279 35.279 35.358 -0.079 RESID 91 (V): H 8.786 8.786 8.877 -0.091 RESID 92 (A): N 129.590 129.590 130.383 -0.793 RESID 92 (A): HA 4.563 4.563 4.871 -0.308 RESID 92 (A): C 173.855 173.855 174.995 -1.140 RESID 92 (A): CA 49.864 49.864 49.672 0.192 RESID 92 (A): CB 21.948 21.948 22.464 -0.516 RESID 92 (A): H 9.228 9.228 9.076 0.152 RESID 93 (D): N 121.654 121.654 122.471 -0.817 RESID 93 (D): HA 5.342 5.342 4.898 0.444 RESID 93 (D): C 173.521 173.521 174.646 -1.125 RESID 93 (D): CA 53.658 53.658 53.446 0.212 RESID 93 (D): CB 44.462 44.462 42.488 1.974 RESID 93 (D): H 8.326 8.326 7.731 0.595 RESID 94 (F): N 122.296 122.296 123.123 -0.827 RESID 94 (F): HA 5.024 5.024 4.852 0.172 RESID 94 (F): CA 53.952 53.952 55.497 -1.545 RESID 94 (F): CB 38.958 38.958 42.630 -3.672 RESID 94 (F): H 8.776 8.776 8.027 0.749 RESID 95 (P): HA 4.396 4.396 4.452 -0.056 RESID 95 (P): C 177.375 177.375 176.781 0.594 RESID 95 (P): CA 64.386 64.386 63.867 0.519 RESID 95 (P): CB 30.432 30.432 31.328 -0.896 RESID 96 (N): N 120.924 120.924 118.768 2.156 RESID 96 (N): HA 4.619 4.619 4.420 0.199 RESID 96 (N): C 174.189 174.189 173.317 0.872 RESID 96 (N): CA 53.442 53.442 54.359 -0.917 RESID 96 (N): CB 38.069 38.069 37.718 0.351 RESID 96 (N): H 9.183 9.183 8.936 0.247 RESID 97 (Y): N 120.943 120.943 118.982 1.961 RESID 97 (Y): HA 4.804 4.804 5.659 -0.855 RESID 97 (Y): C 172.713 172.713 173.520 -0.807 RESID 97 (Y): CA 59.314 59.314 57.206 2.107 RESID 97 (Y): CB 40.512 40.512 41.410 -0.898 RESID 97 (Y): H 8.066 8.066 7.597 0.469 RESID 98 (H): N 128.370 128.370 128.295 0.075 RESID 98 (H): HA 5.466 5.466 5.261 0.205 RESID 98 (H): C 172.821 172.821 173.375 -0.554 RESID 98 (H): CA 54.311 54.311 54.834 -0.523 RESID 98 (H): CB 31.053 31.053 32.632 -1.579 RESID 98 (H): H 8.786 8.786 9.081 -0.295 RESID 99 (H): N 130.146 130.146 129.720 0.426 RESID 99 (H): HA 5.689 5.689 5.828 -0.139 RESID 99 (H): C 173.405 173.405 174.065 -0.660 RESID 99 (H): CA 55.101 55.101 53.919 1.182 RESID 99 (H): CB 34.888 34.888 32.338 2.550 RESID 99 (H): H 8.963 8.963 8.337 0.626 RESID 100 (T): N 117.843 117.843 119.649 -1.806 RESID 100 (T): HA 5.597 5.597 5.397 0.200 RESID 100 (T): C 172.563 172.563 172.500 0.063 RESID 100 (T): CA 57.863 57.863 59.989 -2.126 RESID 100 (T): CB 71.830 71.830 71.541 0.289 RESID 100 (T): H 8.871 8.871 8.636 0.235 RESID 101 (A): N 121.591 121.591 127.428 -5.837 RESID 101 (A): HA 5.318 5.318 5.314 0.004 RESID 101 (A): C 175.540 175.540 175.599 -0.059 RESID 101 (A): CA 50.320 50.320 49.976 0.344 RESID 101 (A): CB 22.819 22.819 21.781 1.038 RESID 101 (A): H 8.825 8.825 9.072 -0.247 RESID 102 (E): N 118.491 118.491 120.775 -2.284 RESID 102 (E): HA 5.194 5.194 4.988 0.206 RESID 102 (E): C 172.497 172.497 174.177 -1.680 RESID 102 (E): CA 53.879 53.879 54.704 -0.825 RESID 102 (E): H 8.785 8.785 8.404 0.381 RESID 103 (I): N 121.813 121.813 121.504 0.309 RESID 103 (I): HA 5.129 5.129 5.128 0.001 RESID 103 (I): C 177.119 177.119 176.270 0.849 RESID 103 (I): CA 56.631 56.631 59.207 -2.576 RESID 103 (I): CB 34.564 34.564 38.254 -3.690 RESID 103 (I): H 8.442 8.442 8.548 -0.106 RESID 104 (S): N 122.295 122.295 123.879 -1.584 RESID 104 (S): HA 4.783 4.783 4.701 0.082 RESID 104 (S): CA 55.521 55.521 57.360 -1.839 RESID 104 (S): CB 63.426 63.426 62.883 0.543 RESID 104 (S): H 9.119 9.119 9.137 -0.018 RESID 105 (G): C 175.730 175.730 174.821 0.909 RESID 105 (G): CA 46.925 46.925 44.763 2.162 RESID 106 (G): N 105.123 105.123 104.883 0.240 RESID 106 (G): C 173.229 173.229 173.001 0.228 RESID 106 (G): CA 44.771 44.771 45.017 -0.246 RESID 106 (G): H 8.476 8.476 8.424 0.052 RESID 107 (K): N 119.187 119.187 118.608 0.579 RESID 107 (K): HA 4.856 4.856 4.814 0.042 RESID 107 (K): C 174.072 174.072 174.318 -0.246 RESID 107 (K): CA 54.240 54.240 54.738 -0.498 RESID 107 (K): CB 34.508 34.508 35.774 -1.266 RESID 107 (K): H 7.639 7.639 7.339 0.300 RESID 108 (L): N 122.725 122.725 125.914 -3.189 RESID 108 (L): HA 4.793 4.793 5.084 -0.291 RESID 108 (L): C 174.906 174.906 174.544 0.362 RESID 108 (L): CA 54.275 54.275 53.562 0.713 RESID 108 (L): CB 42.801 42.801 43.126 -0.325 RESID 108 (L): H 8.481 8.481 8.981 -0.500 RESID 109 (V): N 130.844 130.844 127.440 3.404 RESID 109 (V): HA 4.953 4.953 5.033 -0.080 RESID 109 (V): C 176.004 176.004 173.984 2.020 RESID 109 (V): CA 61.541 61.541 59.265 2.276 RESID 109 (V): CB 32.721 32.721 34.413 -1.692 RESID 109 (V): H 9.391 9.391 9.020 0.371 RESID 110 (E): N 130.618 130.618 129.209 1.409 RESID 110 (E): HA 5.393 5.393 4.957 0.436 RESID 110 (E): C 175.537 175.537 175.334 0.203 RESID 110 (E): CA 53.476 53.476 54.628 -1.152 RESID 110 (E): H 9.386 9.386 8.348 1.038 RESID 111 (I): N 126.952 126.952 127.150 -0.198 RESID 111 (I): HA 4.910 4.910 4.635 0.275 RESID 111 (I): C 175.156 175.156 174.929 0.227 RESID 111 (I): CA 59.562 59.562 60.089 -0.527 RESID 111 (I): CB 39.029 39.029 39.765 -0.736 RESID 111 (I): H 8.912 8.912 8.875 0.037 RESID 112 (S): N 125.389 125.389 125.274 0.115 RESID 112 (S): HA 5.524 5.524 5.430 0.094 RESID 112 (S): C 172.120 172.120 174.045 -1.925 RESID 112 (S): CA 55.756 55.756 56.737 -0.981 RESID 112 (S): CB 64.025 64.025 64.419 -0.394 RESID 112 (S): H 9.495 9.495 9.119 0.376 RESID 113 (T): N 119.329 119.329 122.800 -3.471 RESID 113 (T): HA 5.633 5.633 5.362 0.271 RESID 113 (T): C 174.911 174.911 173.939 0.972 RESID 113 (T): CA 60.362 60.362 61.490 -1.128 RESID 113 (T): CB 70.377 70.377 69.988 0.389 RESID 113 (T): H 9.274 9.274 9.095 0.179 RESID 114 (S): N 121.027 121.027 120.792 0.235 RESID 114 (S): HA 4.479 4.479 5.243 -0.764 RESID 114 (S): C 174.507 174.507 173.891 0.616 RESID 114 (S): CA 57.423 57.423 57.555 -0.132 RESID 114 (S): CB 64.798 64.798 64.535 0.263 RESID 114 (S): H 8.657 8.657 8.827 -0.170 RESID 115 (S): N 122.405 122.405 123.060 -0.655 RESID 115 (S): HA 4.092 4.092 4.181 -0.089 RESID 115 (S): C 174.387 174.387 174.069 0.318 RESID 115 (S): CA 58.417 58.417 59.550 -1.133 RESID 115 (S): CB 61.860 61.860 61.652 0.208 RESID 115 (S): H 9.265 9.265 9.539 -0.274 RESID 116 (G): N 103.741 103.741 104.203 -0.462 RESID 116 (G): C 173.618 173.618 174.112 -0.494 RESID 116 (G): CA 44.584 44.584 44.664 -0.080 RESID 116 (G): H 8.730 8.730 8.326 0.404 RESID 117 (V): N 123.819 123.819 124.690 -0.871 RESID 117 (V): HA 4.242 4.242 4.102 0.140 RESID 117 (V): C 173.712 173.712 175.292 -1.580 RESID 117 (V): CA 61.946 61.946 62.701 -0.755 RESID 117 (V): CB 32.244 32.244 32.428 -0.184 RESID 117 (V): H 8.177 8.177 7.808 0.369 RESID 118 (V): N 127.074 127.074 128.546 -1.472 RESID 118 (V): HA 4.519 4.519 4.269 0.250 RESID 118 (V): C 174.793 174.793 174.886 -0.093 RESID 118 (V): CA 61.227 61.227 61.778 -0.551 RESID 118 (V): CB 32.503 32.503 31.377 1.127 RESID 118 (V): H 8.441 8.441 8.522 -0.081 RESID 119 (Y): N 131.178 131.178 130.943 0.235 RESID 119 (Y): HA 5.095 5.095 4.928 0.167 RESID 119 (Y): C 173.029 173.029 173.826 -0.797 RESID 119 (Y): CA 54.862 54.862 55.829 -0.967 RESID 119 (Y): CB 40.213 40.213 40.315 -0.102 RESID 119 (Y): H 9.315 9.315 9.134 0.181 RESID 120 (K): N 126.654 126.654 127.529 -0.875 RESID 120 (K): HA 4.922 4.922 5.124 -0.202 RESID 120 (K): C 173.813 173.813 174.764 -0.951 RESID 120 (K): CA 53.685 53.685 54.037 -0.352 RESID 120 (K): CB 36.014 36.014 36.201 -0.187 RESID 120 (K): H 7.342 7.342 8.617 -1.275 RESID 121 (R): N 124.124 124.124 121.711 2.413 RESID 121 (R): HA 4.798 4.798 4.818 -0.020 RESID 121 (R): C 174.874 174.874 174.777 0.097 RESID 121 (R): CB 34.257 34.257 32.085 2.172 RESID 121 (R): H 9.087 9.087 8.309 0.778 RESID 122 (T): N 122.859 122.859 122.427 0.432 RESID 122 (T): HA 5.224 5.224 5.126 0.098 RESID 122 (T): C 174.321 174.321 174.208 0.113 RESID 122 (T): CA 62.177 62.177 61.884 0.293 RESID 122 (T): CB 69.459 69.459 69.672 -0.213 RESID 122 (T): H 9.358 9.358 8.802 0.556 RESID 123 (S): N 123.389 123.389 123.116 0.273 RESID 123 (S): HA 5.196 5.196 5.301 -0.105 RESID 123 (S): C 172.464 172.464 173.458 -0.994 RESID 123 (S): CA 57.571 57.571 57.196 0.375 RESID 123 (S): CB 65.697 65.697 66.173 -0.476 RESID 123 (S): H 9.749 9.749 9.311 0.438 RESID 124 (K): N 125.058 125.058 123.730 1.328 RESID 124 (K): HA 4.681 4.681 4.524 0.157 RESID 124 (K): C 175.141 175.141 175.888 -0.747 RESID 124 (K): CA 54.444 54.444 55.820 -1.376 RESID 124 (K): CB 33.492 33.492 33.773 -0.281 RESID 124 (K): H 8.808 8.808 8.568 0.240 RESID 125 (K): N 126.114 126.114 123.918 2.196 RESID 125 (K): HA 4.367 4.367 5.050 -0.683 RESID 125 (K): C 176.828 176.828 175.634 1.194 RESID 125 (K): CA 56.752 56.752 55.078 1.674 RESID 125 (K): CB 32.912 32.912 32.471 0.440 RESID 125 (K): H 9.215 9.215 8.441 0.774 RESID 126 (I): N 125.207 125.207 124.869 0.338 RESID 126 (I): HA 4.302 4.302 4.595 -0.293 RESID 126 (I): C 175.240 175.240 173.807 1.433 RESID 126 (I): CA 60.067 60.067 59.588 0.479 RESID 126 (I): CB 38.611 38.611 41.705 -3.094 RESID 126 (I): H 8.777 8.777 8.658 0.119 N HA C CA CB H RESID 3 (T): 3.785 -0.323 -1.341 -0.394 0.377 -0.391 RESID 4 (G): -0.043 ----- -2.464 -0.348 ----- 0.452 RESID 5 (K): 0.098 0.264 -0.459 -0.563 0.280 0.026 RESID 6 (Y): -0.815 -0.202 -1.022 -0.864 -0.648 1.072 RESID 7 (E): 0.679 -0.270 -0.708 0.070 -0.819 0.738 RESID 8 (F): 2.173 0.309 -2.445 -1.137 1.237 -0.634 RESID 9 (E): 2.014 -0.364 -1.532 -0.407 0.326 0.416 RESID 10 (S): -2.510 -0.713 -0.894 0.313 -1.674 -0.211 RESID 11 (D): -0.436 0.351 0.210 -1.707 ----- 0.195 RESID 12 (E): -2.514 0.118 -0.817 ----- 0.471 -0.373 RESID 13 (N): -2.639 0.234 0.001 -1.119 -0.054 -0.064 RESID 14 (Y): -2.617 -0.102 -0.029 -0.376 0.419 1.018 RESID 15 (D): -2.380 -0.320 0.127 -1.377 0.245 -0.723 RESID 16 (D): -2.258 -0.011 0.434 -0.908 -1.099 0.240 RESID 17 (F): -0.394 -0.004 -0.445 0.377 0.766 -0.187 RESID 18 (V): -6.911 0.127 0.704 -1.959 -1.703 0.003 RESID 19 (K): 2.022 0.007 0.975 0.106 0.035 -0.929 RESID 20 (K): 2.461 -0.045 0.130 -0.174 -2.101 0.383 RESID 21 (I): -2.705 0.378 -0.211 -0.281 -0.689 -0.139 RESID 22 (G): -0.740 ----- 0.022 0.357 ----- -0.045 RESID 23 (L): -2.033 -0.317 ----- -0.025 -1.131 -0.680 RESID 24 (P): ----- 0.042 -0.044 -0.675 -0.659 ----- RESID 25 (A): -4.371 0.003 -0.182 -0.039 -0.238 -0.067 RESID 26 (D): -2.006 -0.036 1.171 -1.144 -2.151 0.241 RESID 27 (K): 4.640 -0.216 -0.740 1.066 -1.501 -0.164 RESID 28 (I): -2.498 -0.290 2.512 -0.503 -1.091 -0.501 RESID 29 (E): 0.472 0.173 0.110 -0.402 -1.479 -0.197 RESID 30 (M): -1.150 -0.249 0.346 1.058 0.157 -0.085 RESID 31 (G): -3.310 ----- -0.664 0.851 ----- -0.676 RESID 32 (R): 1.335 -1.369 0.825 1.950 -2.489 -0.241 RESID 33 (N): 10.763 0.045 -0.136 -0.613 -0.931 0.653 RESID 34 (C): 1.057 -0.609 0.532 0.498 -3.568 0.049 RESID 35 (K): 8.757 -0.087 -0.209 -0.134 -1.540 0.232 RESID 36 (I): 0.461 -0.565 1.220 3.664 1.962 -0.526 RESID 37 (V): 1.327 -0.072 -0.828 -0.169 0.429 -0.337 RESID 38 (T): 2.024 -0.004 -0.240 0.060 1.191 0.248 RESID 39 (E): -2.076 0.577 -0.563 -1.623 1.877 1.280 RESID 40 (V): -0.686 -0.487 0.616 0.075 0.502 0.358 RESID 41 (V): -0.685 -0.214 -0.719 2.149 0.060 0.193 RESID 42 (Q): 3.504 0.429 -0.626 -3.134 1.181 -0.358 RESID 43 (N): -1.954 0.006 0.144 -0.541 0.229 0.955 RESID 44 (G): 4.230 ----- -1.734 0.093 ----- 0.663 RESID 45 (N): 2.132 0.114 0.790 -0.182 -1.671 0.573 RESID 46 (D): -0.504 0.046 0.204 0.721 -0.347 0.110 RESID 47 (F): -3.864 0.100 1.233 0.684 2.961 0.566 RESID 48 (T): 2.143 0.343 -1.236 1.371 1.030 0.541 RESID 49 (W): 3.882 -0.026 0.846 1.029 0.341 0.865 RESID 50 (T): 8.612 1.077 0.238 -0.680 1.104 1.381 RESID 51 (Q): -2.050 0.147 0.737 1.758 -1.587 0.150 RESID 52 (H): -2.326 0.075 0.494 -0.939 -2.822 0.681 RESID 53 (F): 4.985 -0.389 ----- 2.937 -1.222 -0.366 RESID 54 (P): ----- -0.078 0.687 -0.042 -0.551 ----- RESID 55 (G): 0.808 ----- 1.090 0.199 ----- 0.365 RESID 56 (G): 0.654 ----- 1.497 -0.109 ----- 0.611 RESID 57 (R): 4.512 -0.022 1.038 0.085 0.720 -0.094 RESID 58 (T): 6.089 0.597 -0.839 1.104 -0.578 0.453 RESID 59 (T): 7.619 -0.205 0.212 0.510 -0.780 0.347 RESID 60 (T): 2.837 0.014 -1.185 -0.135 -0.030 0.538 RESID 61 (N): -1.726 0.266 -0.663 -0.451 2.075 -0.311 RESID 62 (S): -1.192 0.606 -0.539 -1.543 -0.162 0.147 RESID 63 (F): 0.149 0.056 -0.980 -0.328 -1.797 0.063 RESID 64 (T): 1.254 0.636 0.523 -1.353 1.243 1.031 RESID 65 (I): -0.302 0.140 -1.070 -2.535 -0.716 -0.054 RESID 66 (D): -7.760 -0.140 0.282 1.439 -2.108 -0.104 RESID 67 (K): 2.120 0.217 0.533 -0.588 -1.361 0.376 RESID 68 (E): 4.075 -0.219 -0.078 1.556 ----- 0.116 RESID 69 (A): -0.291 0.178 0.230 -0.290 -0.176 -0.269 RESID 70 (D): -2.662 0.151 0.442 -0.205 0.297 -0.246 RESID 71 (M): 2.983 -0.029 0.214 0.286 2.222 0.101 RESID 72 (E): -1.053 0.045 0.830 -0.679 0.093 0.562 RESID 73 (T): -6.449 -0.200 0.488 -0.424 -0.990 0.478 RESID 74 (M): -1.070 0.404 -0.575 1.061 ----- -0.411 RESID 75 (G): -0.577 ----- -1.033 -0.816 ----- 0.467 RESID 76 (G): -0.600 ----- -0.820 -0.196 ----- 0.201 RESID 77 (R): 1.144 -0.274 0.783 0.771 -1.338 -0.352 RESID 78 (K): 1.520 0.209 0.912 -0.044 -0.026 0.031 RESID 79 (F): -2.551 -0.103 -1.710 -0.864 -0.304 0.221 RESID 80 (K): 0.477 0.084 1.109 -1.108 -0.681 -0.011 RESID 81 (A): -3.677 0.158 0.295 -0.168 0.726 -0.318 RESID 82 (T): 1.321 -0.410 -1.290 -0.034 -1.004 -0.042 RESID 83 (V): 5.989 -0.932 -0.567 1.349 -2.371 1.793 RESID 84 (K): 1.273 0.093 0.811 0.055 -0.522 -0.643 RESID 85 (M): -0.914 0.199 -0.017 -0.418 -0.813 0.489 RESID 86 (E): 2.152 0.085 0.632 -0.865 2.624 -0.030 RESID 87 (G): 5.580 ----- -0.219 2.268 ----- 0.682 RESID 88 (G): 3.628 ----- -1.198 -0.152 ----- 0.363 RESID 89 (K): 0.914 0.011 -0.210 -0.228 -0.584 0.342 RESID 90 (I): -1.199 0.145 0.643 -0.258 0.900 0.171 RESID 91 (V): -3.475 -0.478 0.587 2.036 -0.079 -0.091 RESID 92 (A): -0.793 -0.308 -1.140 0.192 -0.516 0.152 RESID 93 (D): -0.817 0.444 -1.125 0.212 1.974 0.595 RESID 94 (F): -0.827 0.172 ----- -1.545 -3.672 0.749 RESID 95 (P): ----- -0.056 0.594 0.519 -0.896 ----- RESID 96 (N): 2.156 0.199 0.872 -0.917 0.351 0.247 RESID 97 (Y): 1.961 -0.855 -0.807 2.107 -0.898 0.469 RESID 98 (H): 0.075 0.205 -0.554 -0.523 -1.579 -0.295 RESID 99 (H): 0.426 -0.139 -0.660 1.182 2.550 0.626 RESID 100 (T): -1.806 0.200 0.063 -2.126 0.289 0.235 RESID 101 (A): -5.837 0.004 -0.059 0.344 1.038 -0.247 RESID 102 (E): -2.284 0.206 -1.680 -0.825 ----- 0.381 RESID 103 (I): 0.309 0.001 0.849 -2.576 -3.690 -0.106 RESID 104 (S): -1.584 0.082 ----- -1.839 0.543 -0.018 RESID 105 (G): ----- ----- 0.909 2.162 ----- ----- RESID 106 (G): 0.240 ----- 0.228 -0.246 ----- 0.052 RESID 107 (K): 0.579 0.042 -0.246 -0.498 -1.266 0.300 RESID 108 (L): -3.189 -0.291 0.362 0.713 -0.325 -0.500 RESID 109 (V): 3.404 -0.080 2.020 2.276 -1.692 0.371 RESID 110 (E): 1.409 0.436 0.203 -1.152 ----- 1.038 RESID 111 (I): -0.198 0.275 0.227 -0.527 -0.736 0.037 RESID 112 (S): 0.115 0.094 -1.925 -0.981 -0.394 0.376 RESID 113 (T): -3.471 0.271 0.972 -1.128 0.389 0.179 RESID 114 (S): 0.235 -0.764 0.616 -0.132 0.263 -0.170 RESID 115 (S): -0.655 -0.089 0.318 -1.133 0.208 -0.274 RESID 116 (G): -0.462 ----- -0.494 -0.080 ----- 0.404 RESID 117 (V): -0.871 0.140 -1.580 -0.755 -0.184 0.369 RESID 118 (V): -1.472 0.250 -0.093 -0.551 1.127 -0.081 RESID 119 (Y): 0.235 0.167 -0.797 -0.967 -0.102 0.181 RESID 120 (K): -0.875 -0.202 -0.951 -0.352 -0.187 -1.275 RESID 121 (R): 2.413 -0.020 0.097 ----- 2.172 0.778 RESID 122 (T): 0.432 0.098 0.113 0.293 -0.213 0.556 RESID 123 (S): 0.273 -0.105 -0.994 0.375 -0.476 0.438 RESID 124 (K): 1.328 0.157 -0.747 -1.376 -0.281 0.240 RESID 125 (K): 2.196 -0.683 1.194 1.674 0.440 0.774 RESID 126 (I): 0.338 -0.293 1.433 0.479 -3.094 0.119 DATA CS_STAT_INFO N RMS: 3.041 ppm Count: 121 Average Difference: -0.219 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 138 Average Difference: -0.018 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 121 Average Difference: 0.052 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 123 Average Difference: 0.073 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.355 ppm Count: 107 Average Difference: 0.275 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 121 Average Difference: -0.173 +/- 0.488 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 118.288 -3.867 RESID 2 (F): HA 4.205 4.205 4.923 -0.718 RESID 2 (F): C 177.675 177.675 176.806 0.869 RESID 2 (F): CA 59.748 59.748 57.652 2.096 RESID 2 (F): CB 41.014 41.014 39.368 1.646 RESID 2 (F): H 9.501 9.501 8.378 1.123 RESID 3 (T): N 118.304 118.304 115.644 2.660 RESID 3 (T): HA 4.021 4.021 4.425 -0.404 RESID 3 (T): C 173.811 173.811 175.345 -1.534 RESID 3 (T): CA 63.646 63.646 64.281 -0.635 RESID 3 (T): CB 69.230 69.230 69.132 0.098 RESID 3 (T): H 7.721 7.721 7.930 -0.209 RESID 4 (G): N 113.320 113.320 113.071 0.249 RESID 4 (G): C 169.382 169.382 171.944 -2.562 RESID 4 (G): CA 44.343 44.343 44.578 -0.235 RESID 4 (G): H 8.881 8.881 8.701 0.180 RESID 5 (K): N 120.330 120.330 120.755 -0.425 RESID 5 (K): HA 5.255 5.255 5.336 -0.081 RESID 5 (K): C 174.306 174.306 174.874 -0.568 RESID 5 (K): CA 54.232 54.232 54.317 -0.085 RESID 5 (K): CB 35.137 35.137 35.217 -0.080 RESID 5 (K): H 7.914 7.914 7.942 -0.028 RESID 6 (Y): N 122.260 122.260 122.700 -0.440 RESID 6 (Y): HA 5.617 5.617 5.780 -0.163 RESID 6 (Y): C 174.519 174.519 175.523 -1.004 RESID 6 (Y): CA 55.158 55.158 56.234 -1.076 RESID 6 (Y): CB 41.637 41.637 42.526 -0.888 RESID 6 (Y): H 9.736 9.736 8.907 0.829 RESID 7 (E): N 122.025 122.025 120.333 1.692 RESID 7 (E): HA 5.096 5.096 4.828 0.268 RESID 7 (E): C 174.888 174.888 175.143 -0.255 RESID 7 (E): CA 53.988 53.988 53.790 0.198 RESID 7 (E): CB 33.716 33.716 34.561 -0.845 RESID 7 (E): H 9.461 9.461 8.608 0.853 RESID 8 (F): N 126.529 126.529 123.132 3.397 RESID 8 (F): HA 4.599 4.599 4.442 0.157 RESID 8 (F): C 172.999 172.999 175.087 -2.088 RESID 8 (F): CA 59.847 59.847 58.693 1.154 RESID 8 (F): CB 40.687 40.687 38.941 1.746 RESID 8 (F): H 7.986 7.986 8.759 -0.773 RESID 9 (E): N 129.046 129.046 128.017 1.029 RESID 9 (E): HA 4.306 4.306 4.167 0.139 RESID 9 (E): C 174.528 174.528 175.618 -1.090 RESID 9 (E): CA 56.545 56.545 56.563 -0.018 RESID 9 (E): CB 32.798 32.798 31.229 1.569 RESID 9 (E): H 9.151 9.151 8.687 0.465 RESID 10 (S): N 111.041 111.041 113.251 -2.210 RESID 10 (S): HA 4.258 4.258 4.580 -0.322 RESID 10 (S): C 171.216 171.216 171.979 -0.763 RESID 10 (S): CA 57.930 57.930 57.532 0.398 RESID 10 (S): CB 64.720 64.720 66.055 -1.335 RESID 10 (S): H 7.612 7.612 7.820 -0.208 RESID 11 (D): N 118.058 118.058 119.868 -1.810 RESID 11 (D): HA 5.500 5.500 5.288 0.212 RESID 11 (D): C 174.845 174.845 174.987 -0.142 RESID 11 (D): CA 51.633 51.633 53.310 -1.677 RESID 11 (D): H 8.632 8.632 8.428 0.204 RESID 12 (E): N 117.523 117.523 120.671 -3.148 RESID 12 (E): HA 4.782 4.782 4.668 0.114 RESID 12 (E): C 175.293 175.293 175.890 -0.597 RESID 12 (E): CB 33.450 33.450 33.475 -0.025 RESID 12 (E): H 8.562 8.562 9.117 -0.555 RESID 13 (N): N 118.877 118.877 122.615 -3.738 RESID 13 (N): HA 4.742 4.742 4.493 0.249 RESID 13 (N): C 175.303 175.303 175.084 0.219 RESID 13 (N): CA 53.373 53.373 54.138 -0.765 RESID 13 (N): CB 37.207 37.207 37.937 -0.730 RESID 13 (N): H 9.110 9.110 9.177 -0.067 RESID 14 (Y): N 118.061 118.061 120.403 -2.342 RESID 14 (Y): HA 4.015 4.015 4.108 -0.093 RESID 14 (Y): C 176.581 176.581 176.618 -0.037 RESID 14 (Y): CA 62.797 62.797 62.619 0.178 RESID 14 (Y): CB 38.998 38.998 38.797 0.201 RESID 14 (Y): H 8.731 8.731 8.471 0.260 RESID 15 (D): N 115.317 115.317 118.642 -3.325 RESID 15 (D): HA 4.112 4.112 4.344 -0.232 RESID 15 (D): C 178.333 178.333 178.266 0.067 RESID 15 (D): CA 57.819 57.819 59.039 -1.220 RESID 15 (D): CB 40.410 40.410 40.232 0.178 RESID 15 (D): H 8.316 8.316 8.965 -0.649 RESID 16 (D): N 117.774 117.774 119.009 -1.235 RESID 16 (D): HA 4.392 4.392 4.405 -0.013 RESID 16 (D): C 178.597 178.597 178.197 0.400 RESID 16 (D): CA 56.348 56.348 57.163 -0.815 RESID 16 (D): CB 39.883 39.883 40.912 -1.029 RESID 16 (D): H 8.449 8.449 8.616 -0.167 RESID 17 (F): N 120.363 120.363 120.438 -0.075 RESID 17 (F): HA 4.068 4.068 4.133 -0.065 RESID 17 (F): C 176.755 176.755 176.989 -0.234 RESID 17 (F): CA 61.840 61.840 60.910 0.930 RESID 17 (F): CB 39.794 39.794 39.212 0.582 RESID 17 (F): H 7.931 7.931 7.370 0.561 RESID 18 (V): N 110.180 110.180 116.977 -6.797 RESID 18 (V): HA 3.595 3.595 3.422 0.173 RESID 18 (V): C 178.434 178.434 177.819 0.615 RESID 18 (V): CA 64.697 64.697 66.411 -1.714 RESID 18 (V): CB 29.602 29.602 30.728 -1.126 RESID 18 (V): H 8.294 8.294 8.370 -0.076 RESID 19 (K): N 119.749 119.749 119.101 0.648 RESID 19 (K): HA 4.108 4.108 4.094 0.014 RESID 19 (K): C 179.796 179.796 179.201 0.595 RESID 19 (K): CA 58.320 58.320 58.410 -0.090 RESID 19 (K): CB 31.918 31.918 31.746 0.172 RESID 19 (K): H 7.382 7.382 8.459 -1.077 RESID 20 (K): N 121.187 121.187 119.691 1.496 RESID 20 (K): HA 4.071 4.071 4.098 -0.027 RESID 20 (K): C 179.071 179.071 178.500 0.571 RESID 20 (K): CA 57.347 57.347 58.126 -0.779 RESID 20 (K): CB 30.633 30.633 32.254 -1.621 RESID 20 (K): H 7.718 7.718 7.423 0.295 RESID 21 (I): N 109.363 109.363 111.931 -2.568 RESID 21 (I): HA 4.212 4.212 3.956 0.256 RESID 21 (I): C 176.366 176.366 176.453 -0.087 RESID 21 (I): CA 61.610 61.610 61.667 -0.057 RESID 21 (I): CB 36.968 36.968 37.899 -0.931 RESID 21 (I): H 7.591 7.591 7.550 0.041 RESID 22 (G): N 107.961 107.961 108.495 -0.534 RESID 22 (G): C 174.877 174.877 174.763 0.114 RESID 22 (G): CA 45.510 45.510 44.675 0.835 RESID 22 (G): H 7.260 7.260 7.393 -0.133 RESID 23 (L): N 120.597 120.597 122.660 -2.063 RESID 23 (L): HA 4.207 4.207 4.515 -0.308 RESID 23 (L): CA 52.923 52.923 52.564 0.359 RESID 23 (L): CB 42.241 42.241 42.395 -0.154 RESID 23 (L): H 7.314 7.314 7.789 -0.475 RESID 24 (P): HA 4.537 4.537 4.512 0.025 RESID 24 (P): C 177.702 177.702 177.294 0.408 RESID 24 (P): CA 61.891 61.891 62.334 -0.443 RESID 24 (P): CB 32.260 32.260 32.666 -0.406 RESID 25 (A): N 123.142 123.142 127.925 -4.783 RESID 25 (A): HA 3.935 3.935 3.994 -0.059 RESID 25 (A): C 179.461 179.461 179.480 -0.019 RESID 25 (A): CA 55.314 55.314 55.606 -0.292 RESID 25 (A): CB 18.220 18.220 18.501 -0.281 RESID 25 (A): H 8.738 8.738 8.744 -0.006 RESID 26 (D): N 115.440 115.440 117.576 -2.136 RESID 26 (D): HA 4.379 4.379 4.395 -0.016 RESID 26 (D): C 179.291 179.291 178.301 0.990 RESID 26 (D): CA 56.015 56.015 57.335 -1.320 RESID 26 (D): CB 38.136 38.136 40.291 -2.155 RESID 26 (D): H 8.971 8.971 8.744 0.227 RESID 27 (K): N 122.292 122.292 117.847 4.445 RESID 27 (K): HA 4.160 4.160 4.344 -0.184 RESID 27 (K): C 177.758 177.758 178.573 -0.815 RESID 27 (K): CA 58.022 58.022 56.887 1.135 RESID 27 (K): CB 31.334 31.334 32.708 -1.374 RESID 27 (K): H 7.434 7.434 7.611 -0.177 RESID 28 (I): N 119.737 119.737 122.266 -2.529 RESID 28 (I): HA 3.586 3.586 3.821 -0.235 RESID 28 (I): C 180.386 180.386 178.071 2.315 RESID 28 (I): CA 65.027 65.027 65.665 -0.638 RESID 28 (I): CB 37.002 37.002 37.954 -0.952 RESID 28 (I): H 8.016 8.016 8.583 -0.567 RESID 29 (E): N 117.216 117.216 117.265 -0.049 RESID 29 (E): HA 4.294 4.294 4.128 0.166 RESID 29 (E): C 179.024 179.024 179.032 -0.008 RESID 29 (E): CA 58.139 58.139 58.737 -0.598 RESID 29 (E): CB 28.028 28.028 29.403 -1.375 RESID 29 (E): H 7.755 7.755 8.158 -0.403 RESID 30 (M): N 119.183 119.183 120.275 -1.092 RESID 30 (M): HA 4.194 4.194 4.439 -0.245 RESID 30 (M): C 177.683 177.683 177.058 0.625 RESID 30 (M): CA 58.150 58.150 57.056 1.094 RESID 30 (M): CB 33.162 33.162 33.014 0.148 RESID 30 (M): H 7.659 7.659 7.656 0.003 RESID 31 (G): N 102.603 102.603 104.947 -2.344 RESID 31 (G): C 172.264 172.264 172.922 -0.658 RESID 31 (G): CA 45.433 45.433 44.643 0.790 RESID 31 (G): H 7.839 7.839 8.536 -0.697 RESID 32 (R): N 121.453 121.453 119.536 1.917 RESID 32 (R): HA 3.072 3.072 3.978 -0.906 RESID 32 (R): C 175.932 175.932 175.097 0.835 RESID 32 (R): CA 56.894 56.894 54.968 1.926 RESID 32 (R): CB 29.004 29.004 30.918 -1.914 RESID 32 (R): H 6.954 6.954 7.608 -0.654 RESID 33 (N): N 127.905 127.905 116.609 11.296 RESID 33 (N): HA 4.066 4.066 3.932 0.134 RESID 33 (N): C 173.939 173.939 174.008 -0.069 RESID 33 (N): CA 53.539 53.539 54.066 -0.527 RESID 33 (N): CB 37.017 37.017 37.860 -0.843 RESID 33 (N): H 8.990 8.990 8.242 0.748 RESID 34 (C): N 116.649 116.649 117.275 -0.626 RESID 34 (C): HA 4.018 4.018 4.379 -0.361 RESID 34 (C): C 175.384 175.384 174.542 0.842 RESID 34 (C): CA 57.216 57.216 57.915 -0.699 RESID 34 (C): CB 27.200 27.200 30.172 -2.972 RESID 34 (C): H 7.443 7.443 7.489 -0.046 RESID 35 (K): N 130.727 130.727 122.951 7.776 RESID 35 (K): HA 4.296 4.296 4.459 -0.163 RESID 35 (K): C 175.272 175.272 174.953 0.319 RESID 35 (K): CA 55.577 55.577 55.635 -0.058 RESID 35 (K): CB 29.487 29.487 31.047 -1.560 RESID 35 (K): H 8.691 8.691 8.363 0.328 RESID 36 (I): N 125.658 125.658 125.559 0.099 RESID 36 (I): HA 4.010 4.010 4.663 -0.653 RESID 36 (I): C 177.115 177.115 175.928 1.187 RESID 36 (I): CA 62.608 62.608 60.648 1.960 RESID 36 (I): CB 39.739 39.739 39.169 0.570 RESID 36 (I): H 7.658 7.658 7.792 -0.134 RESID 37 (V): N 130.730 130.730 130.073 0.657 RESID 37 (V): HA 5.105 5.105 4.940 0.165 RESID 37 (V): C 175.295 175.295 176.195 -0.900 RESID 37 (V): CA 60.845 60.845 61.568 -0.723 RESID 37 (V): CB 33.716 33.716 33.178 0.538 RESID 37 (V): H 7.909 7.909 8.768 -0.859 RESID 38 (T): N 127.066 127.066 123.772 3.294 RESID 38 (T): HA 5.405 5.405 5.333 0.072 RESID 38 (T): C 174.035 174.035 174.009 0.026 RESID 38 (T): CA 61.303 61.303 60.896 0.407 RESID 38 (T): CB 70.474 70.474 69.144 1.330 RESID 38 (T): H 9.393 9.393 9.158 0.235 RESID 39 (E): N 126.804 126.804 129.241 -2.437 RESID 39 (E): HA 5.216 5.216 4.528 0.688 RESID 39 (E): C 174.379 174.379 174.823 -0.444 RESID 39 (E): CA 54.232 54.232 56.066 -1.834 RESID 39 (E): CB 32.531 32.531 30.947 1.584 RESID 39 (E): H 9.728 9.728 8.760 0.968 RESID 40 (V): N 125.405 125.405 127.413 -2.008 RESID 40 (V): HA 4.859 4.859 5.242 -0.383 RESID 40 (V): C 176.139 176.139 174.684 1.455 RESID 40 (V): CA 60.091 60.091 61.264 -1.173 RESID 40 (V): CB 33.952 33.952 33.863 0.089 RESID 40 (V): H 9.326 9.326 8.768 0.558 RESID 41 (V): N 127.197 127.197 127.884 -0.687 RESID 41 (V): HA 4.144 4.144 4.557 -0.413 RESID 41 (V): C 173.604 173.604 173.298 0.306 RESID 41 (V): CA 62.522 62.522 59.423 3.099 RESID 41 (V): CB 33.757 33.757 35.685 -1.928 RESID 41 (V): H 8.811 8.811 8.591 0.220 RESID 42 (Q): N 130.317 130.317 127.784 2.533 RESID 42 (Q): HA 4.430 4.430 4.162 0.268 RESID 42 (Q): C 174.239 174.239 174.436 -0.197 RESID 42 (Q): CA 52.960 52.960 55.081 -2.120 RESID 42 (Q): CB 29.877 29.877 29.698 0.179 RESID 42 (Q): H 8.345 8.345 8.581 -0.235 RESID 43 (N): N 125.513 125.513 127.042 -1.529 RESID 43 (N): HA 4.826 4.826 4.867 -0.041 RESID 43 (N): C 175.350 175.350 175.277 0.073 RESID 43 (N): CA 51.303 51.303 52.076 -0.773 RESID 43 (N): CB 39.051 39.051 38.666 0.385 RESID 43 (N): H 8.772 8.772 8.336 0.436 RESID 44 (G): N 115.694 115.694 112.906 2.788 RESID 44 (G): C 173.199 173.199 174.896 -1.697 RESID 44 (G): CA 46.964 46.964 46.695 0.269 RESID 44 (G): H 9.187 9.187 8.526 0.661 RESID 45 (N): N 125.520 125.520 123.312 2.208 RESID 45 (N): HA 4.991 4.991 4.981 0.010 RESID 45 (N): C 173.822 173.822 173.029 0.793 RESID 45 (N): CA 52.215 52.215 52.452 -0.237 RESID 45 (N): CB 38.700 38.700 40.502 -1.802 RESID 45 (N): H 8.854 8.854 8.279 0.575 RESID 46 (D): N 120.842 120.842 121.259 -0.417 RESID 46 (D): HA 5.185 5.185 5.154 0.031 RESID 46 (D): C 174.705 174.705 174.500 0.205 RESID 46 (D): CA 53.658 53.658 53.321 0.337 RESID 46 (D): CB 41.025 41.025 41.298 -0.273 RESID 46 (D): H 7.921 7.921 7.529 0.392 RESID 47 (F): N 121.470 121.470 125.467 -3.997 RESID 47 (F): HA 5.161 5.161 5.365 -0.204 RESID 47 (F): C 177.125 177.125 175.243 1.882 RESID 47 (F): CA 56.591 56.591 55.892 0.699 RESID 47 (F): CB 44.035 44.035 42.499 1.536 RESID 47 (F): H 9.263 9.263 8.687 0.576 RESID 48 (T): N 116.950 116.950 113.097 3.853 RESID 48 (T): HA 4.861 4.861 4.990 -0.130 RESID 48 (T): C 172.499 172.499 174.009 -1.510 RESID 48 (T): CA 62.943 62.943 60.551 2.392 RESID 48 (T): CB 70.360 70.360 71.079 -0.719 RESID 48 (T): H 8.831 8.831 8.330 0.501 RESID 49 (W): N 132.266 132.266 126.295 5.971 RESID 49 (W): HA 4.955 4.955 5.059 -0.104 RESID 49 (W): C 175.842 175.842 174.784 1.058 RESID 49 (W): CA 57.286 57.286 56.506 0.780 RESID 49 (W): CB 31.894 31.894 32.520 -0.626 RESID 49 (W): H 9.914 9.914 9.654 0.260 RESID 50 (T): N 131.707 131.707 123.428 8.279 RESID 50 (T): HA 5.928 5.928 4.875 1.053 RESID 50 (T): C 173.408 173.408 173.302 0.106 RESID 50 (T): CA 60.993 60.993 61.859 -0.867 RESID 50 (T): CB 70.957 70.957 69.921 1.036 RESID 50 (T): H 9.524 9.524 8.234 1.290 RESID 51 (Q): N 124.680 124.680 126.778 -2.098 RESID 51 (Q): HA 5.056 5.056 5.252 -0.196 RESID 51 (Q): C 175.328 175.328 174.916 0.412 RESID 51 (Q): CA 56.309 56.309 54.511 1.798 RESID 51 (Q): CB 29.046 29.046 30.553 -1.507 RESID 51 (Q): H 9.456 9.456 9.078 0.378 RESID 52 (H): N 122.268 122.268 124.921 -2.653 RESID 52 (H): HA 5.051 5.051 4.924 0.127 RESID 52 (H): C 174.819 174.819 174.212 0.607 RESID 52 (H): CA 54.039 54.039 54.898 -0.859 RESID 52 (H): CB 29.432 29.432 31.572 -2.140 RESID 52 (H): H 9.534 9.534 9.056 0.478 RESID 53 (F): N 129.837 129.837 125.536 4.301 RESID 53 (F): HA 4.584 4.584 4.891 -0.307 RESID 53 (F): CA 56.312 56.312 54.536 1.776 RESID 53 (F): CB 40.660 40.660 41.724 -1.064 RESID 53 (F): H 8.641 8.641 8.677 -0.036 RESID 54 (P): HA 4.291 4.291 4.284 0.007 RESID 54 (P): C 177.389 177.389 176.857 0.532 RESID 54 (P): CA 63.569 63.569 63.105 0.464 RESID 54 (P): CB 30.471 30.471 30.820 -0.349 RESID 55 (G): N 113.867 113.867 113.115 0.752 RESID 55 (G): C 175.164 175.164 174.256 0.908 RESID 55 (G): CA 45.258 45.258 45.306 -0.048 RESID 55 (G): H 8.926 8.926 8.654 0.272 RESID 56 (G): N 108.877 108.877 108.573 0.304 RESID 56 (G): C 174.054 174.054 172.959 1.095 RESID 56 (G): CA 44.534 44.534 44.864 -0.330 RESID 56 (G): H 8.426 8.426 7.721 0.705 RESID 57 (R): N 123.871 123.871 118.771 5.100 RESID 57 (R): HA 4.483 4.483 4.508 -0.025 RESID 57 (R): C 176.728 176.728 175.580 1.148 RESID 57 (R): CA 56.217 56.217 56.418 -0.201 RESID 57 (R): CB 31.388 31.388 30.738 0.650 RESID 57 (R): H 8.474 8.474 8.358 0.116 RESID 58 (T): N 122.156 122.156 116.513 5.643 RESID 58 (T): HA 5.299 5.299 4.863 0.436 RESID 58 (T): C 174.092 174.092 174.427 -0.335 RESID 58 (T): CA 62.125 62.125 60.643 1.482 RESID 58 (T): CB 70.339 70.339 71.154 -0.815 RESID 58 (T): H 8.818 8.818 8.303 0.515 RESID 59 (T): N 127.287 127.287 121.132 6.155 RESID 59 (T): HA 4.505 4.505 4.641 -0.136 RESID 59 (T): C 172.626 172.626 172.659 -0.033 RESID 59 (T): CA 62.163 62.163 61.742 0.421 RESID 59 (T): CB 70.565 70.565 71.846 -1.280 RESID 59 (T): H 9.281 9.281 8.993 0.288 RESID 60 (T): N 123.658 123.658 120.007 3.651 RESID 60 (T): HA 5.105 5.105 4.924 0.181 RESID 60 (T): C 172.453 172.453 173.368 -0.915 RESID 60 (T): CA 61.277 61.277 61.501 -0.224 RESID 60 (T): CB 70.432 70.432 70.912 -0.480 RESID 60 (T): H 8.952 8.952 8.536 0.416 RESID 61 (N): N 124.292 124.292 126.528 -2.236 RESID 61 (N): HA 5.384 5.384 5.161 0.223 RESID 61 (N): C 173.609 173.609 174.062 -0.453 RESID 61 (N): CA 52.190 52.190 52.462 -0.272 RESID 61 (N): CB 43.987 43.987 41.983 2.004 RESID 61 (N): H 8.848 8.848 9.291 -0.443 RESID 62 (S): N 118.046 118.046 118.791 -0.745 RESID 62 (S): HA 5.659 5.659 5.134 0.525 RESID 62 (S): C 172.545 172.545 173.293 -0.748 RESID 62 (S): CA 56.974 56.974 57.418 -0.444 RESID 62 (S): CB 64.719 64.719 64.143 0.576 RESID 62 (S): H 8.986 8.986 8.819 0.167 RESID 63 (F): N 118.769 118.769 120.338 -1.569 RESID 63 (F): HA 5.016 5.016 5.021 -0.006 RESID 63 (F): C 172.500 172.500 173.612 -1.112 RESID 63 (F): CA 55.793 55.793 56.684 -0.891 RESID 63 (F): CB 39.459 39.459 41.757 -2.298 RESID 63 (F): H 8.514 8.514 8.648 -0.134 RESID 64 (T): N 120.318 120.318 119.107 1.211 RESID 64 (T): HA 5.617 5.617 4.888 0.729 RESID 64 (T): C 175.240 175.240 174.699 0.541 RESID 64 (T): CA 60.409 60.409 61.736 -1.327 RESID 64 (T): CB 71.213 71.213 70.006 1.207 RESID 64 (T): H 9.743 9.743 8.665 1.078 RESID 65 (I): N 127.640 127.640 127.942 -0.302 RESID 65 (I): HA 4.089 4.089 3.858 0.231 RESID 65 (I): C 176.477 176.477 177.401 -0.924 RESID 65 (I): CA 59.299 59.299 61.836 -2.537 RESID 65 (I): CB 35.445 35.445 36.343 -0.898 RESID 65 (I): H 8.961 8.961 9.023 -0.062 RESID 66 (D): N 117.361 117.361 124.230 -6.869 RESID 66 (D): HA 4.080 4.080 4.254 -0.174 RESID 66 (D): C 174.730 174.730 174.326 0.404 RESID 66 (D): CA 57.150 57.150 55.929 1.221 RESID 66 (D): CB 38.442 38.442 40.620 -2.178 RESID 66 (D): H 9.264 9.264 9.294 -0.030 RESID 67 (K): N 121.171 121.171 118.860 2.311 RESID 67 (K): HA 4.805 4.805 4.632 0.173 RESID 67 (K): C 175.115 175.115 174.996 0.119 RESID 67 (K): CA 53.900 53.900 54.671 -0.771 RESID 67 (K): CB 34.256 34.256 35.621 -1.365 RESID 67 (K): H 8.185 8.185 7.797 0.388 RESID 68 (E): N 130.373 130.373 124.131 6.242 RESID 68 (E): HA 4.194 4.194 4.493 -0.299 RESID 68 (E): C 175.449 175.449 175.871 -0.422 RESID 68 (E): CA 58.343 58.343 57.178 1.165 RESID 68 (E): H 8.879 8.879 8.713 0.166 RESID 69 (A): N 130.113 130.113 126.247 3.866 RESID 69 (A): HA 4.924 4.924 4.602 0.322 RESID 69 (A): C 175.797 175.797 175.130 0.667 RESID 69 (A): CA 50.151 50.151 50.554 -0.403 RESID 69 (A): CB 22.239 22.239 23.072 -0.833 RESID 69 (A): H 8.864 8.864 8.936 -0.072 RESID 70 (D): N 120.889 120.889 120.770 0.119 RESID 70 (D): HA 4.852 4.852 5.170 -0.318 RESID 70 (D): C 175.541 175.541 175.195 0.346 RESID 70 (D): CA 54.211 54.211 53.228 0.983 RESID 70 (D): CB 41.052 41.052 42.259 -1.207 RESID 70 (D): H 8.319 8.319 8.639 -0.320 RESID 71 (M): N 125.005 125.005 122.708 2.297 RESID 71 (M): HA 4.743 4.743 4.909 -0.166 RESID 71 (M): C 174.047 174.047 173.626 0.421 RESID 71 (M): CA 54.265 54.265 53.911 0.354 RESID 71 (M): CB 39.844 39.844 37.732 2.112 RESID 71 (M): H 8.796 8.796 8.633 0.163 RESID 72 (E): N 118.909 118.909 120.600 -1.691 RESID 72 (E): HA 5.613 5.613 5.682 -0.069 RESID 72 (E): C 176.109 176.109 175.733 0.376 RESID 72 (E): CA 53.790 53.790 54.105 -0.315 RESID 72 (E): CB 33.986 33.986 33.654 0.332 RESID 72 (E): H 9.225 9.225 9.345 -0.120 RESID 73 (T): N 109.667 109.667 116.526 -6.859 RESID 73 (T): HA 4.538 4.538 4.628 -0.090 RESID 73 (T): C 176.660 176.660 175.136 1.524 RESID 73 (T): CA 59.666 59.666 60.690 -1.024 RESID 73 (T): CB 69.710 69.710 70.623 -0.913 RESID 73 (T): H 8.904 8.904 8.597 0.307 RESID 74 (M): N 117.519 117.519 115.645 1.874 RESID 74 (M): HA 4.776 4.776 4.581 0.195 RESID 74 (M): C 176.641 176.641 176.770 -0.129 RESID 74 (M): CA 58.631 58.631 56.862 1.769 RESID 74 (M): H 8.206 8.206 8.336 -0.130 RESID 75 (G): N 103.810 103.810 104.626 -0.816 RESID 75 (G): C 173.956 173.956 175.326 -1.370 RESID 75 (G): CA 43.728 43.728 44.633 -0.905 RESID 75 (G): H 8.067 8.067 7.558 0.509 RESID 76 (G): N 108.498 108.498 109.087 -0.589 RESID 76 (G): C 173.267 173.267 174.016 -0.749 RESID 76 (G): CA 44.563 44.563 44.617 -0.054 RESID 76 (G): H 7.702 7.702 7.721 -0.019 RESID 77 (R): N 121.161 121.161 120.944 0.217 RESID 77 (R): HA 4.348 4.348 4.581 -0.233 RESID 77 (R): C 176.083 176.083 175.573 0.510 RESID 77 (R): CA 55.350 55.350 54.796 0.554 RESID 77 (R): CB 30.904 30.904 31.452 -0.548 RESID 77 (R): H 7.328 7.328 7.897 -0.569 RESID 78 (K): N 126.790 126.790 125.209 1.581 RESID 78 (K): HA 5.147 5.147 5.028 0.119 RESID 78 (K): C 176.961 176.961 176.235 0.726 RESID 78 (K): CA 55.487 55.487 55.319 0.168 RESID 78 (K): CB 32.769 32.769 33.174 -0.405 RESID 78 (K): H 8.771 8.771 8.729 0.042 RESID 79 (F): N 119.480 119.480 121.699 -2.219 RESID 79 (F): HA 4.898 4.898 4.992 -0.094 RESID 79 (F): C 171.587 171.587 173.049 -1.462 RESID 79 (F): CA 55.817 55.817 56.508 -0.691 RESID 79 (F): CB 40.702 40.702 40.755 -0.053 RESID 79 (F): H 8.794 8.794 8.725 0.069 RESID 80 (K): N 119.760 119.760 119.301 0.459 RESID 80 (K): HA 5.460 5.460 5.374 0.086 RESID 80 (K): C 176.538 176.538 175.629 0.909 RESID 80 (K): CA 53.988 53.988 54.947 -0.959 RESID 80 (K): CB 35.754 35.754 35.744 0.010 RESID 80 (K): H 8.414 8.414 8.454 -0.040 RESID 81 (A): N 121.171 121.171 125.320 -4.149 RESID 81 (A): HA 4.738 4.738 4.590 0.148 RESID 81 (A): C 175.290 175.290 174.938 0.352 RESID 81 (A): CA 51.262 51.262 51.370 -0.108 RESID 81 (A): CB 22.568 22.568 21.950 0.618 RESID 81 (A): H 8.525 8.525 9.053 -0.528 RESID 82 (T): N 117.970 117.970 116.874 1.096 RESID 82 (T): HA 4.292 4.292 4.833 -0.541 RESID 82 (T): C 172.556 172.556 173.823 -1.267 RESID 82 (T): CA 61.640 61.640 61.854 -0.214 RESID 82 (T): CB 68.485 68.485 69.571 -1.086 RESID 82 (T): H 8.448 8.448 8.431 0.017 RESID 83 (V): N 131.564 131.564 125.641 5.923 RESID 83 (V): HA 3.784 3.784 4.593 -0.809 RESID 83 (V): C 174.167 174.167 174.486 -0.319 RESID 83 (V): CA 62.059 62.059 60.893 1.166 RESID 83 (V): CB 31.076 31.076 33.795 -2.720 RESID 83 (V): H 9.722 9.722 7.953 1.769 RESID 84 (K): N 125.930 125.930 123.002 2.928 RESID 84 (K): HA 4.851 4.851 4.743 0.108 RESID 84 (K): C 175.025 175.025 174.130 0.895 RESID 84 (K): CA 54.213 54.213 54.417 -0.204 RESID 84 (K): CB 35.076 35.076 35.773 -0.697 RESID 84 (K): H 8.541 8.541 9.190 -0.649 RESID 85 (M): N 119.366 119.366 120.108 -0.742 RESID 85 (M): HA 5.517 5.517 5.254 0.263 RESID 85 (M): C 175.698 175.698 175.183 0.515 RESID 85 (M): CA 54.256 54.256 54.636 -0.380 RESID 85 (M): CB 35.406 35.406 36.396 -0.990 RESID 85 (M): H 8.992 8.992 8.424 0.568 RESID 86 (E): N 125.741 125.741 121.844 3.897 RESID 86 (E): HA 4.654 4.654 4.651 0.003 RESID 86 (E): C 177.223 177.223 176.965 0.258 RESID 86 (E): CA 54.213 54.213 55.340 -1.127 RESID 86 (E): CB 31.578 31.578 30.508 1.070 RESID 86 (E): H 9.063 9.063 9.133 -0.070 RESID 87 (G): N 117.720 117.720 114.119 3.601 RESID 87 (G): C 175.275 175.275 175.009 0.266 RESID 87 (G): CA 46.902 46.902 45.110 1.792 RESID 87 (G): H 9.300 9.300 9.240 0.060 RESID 88 (G): N 109.070 109.070 105.110 3.960 RESID 88 (G): C 172.863 172.863 173.491 -0.628 RESID 88 (G): CA 44.853 44.853 45.019 -0.166 RESID 88 (G): H 8.739 8.739 8.604 0.135 RESID 89 (K): N 120.150 120.150 119.004 1.146 RESID 89 (K): HA 5.113 5.113 5.259 -0.146 RESID 89 (K): C 175.487 175.487 175.702 -0.215 RESID 89 (K): CA 54.363 54.363 54.423 -0.060 RESID 89 (K): CB 33.753 33.753 35.050 -1.297 RESID 89 (K): H 7.853 7.853 7.196 0.657 RESID 90 (I): N 124.537 124.537 126.105 -1.568 RESID 90 (I): HA 4.489 4.489 4.339 0.150 RESID 90 (I): C 175.679 175.679 174.658 1.021 RESID 90 (I): CA 60.930 60.930 61.309 -0.379 RESID 90 (I): CB 38.367 38.367 37.515 0.852 RESID 90 (I): H 9.081 9.081 8.324 0.757 RESID 91 (V): N 124.871 124.871 128.497 -3.626 RESID 91 (V): HA 4.591 4.591 5.224 -0.633 RESID 91 (V): C 173.890 173.890 173.291 0.599 RESID 91 (V): CA 60.743 60.743 58.732 2.011 RESID 91 (V): CB 35.279 35.279 35.856 -0.577 RESID 91 (V): H 8.786 8.786 8.756 0.030 RESID 92 (A): N 129.590 129.590 130.950 -1.360 RESID 92 (A): HA 4.563 4.563 4.608 -0.045 RESID 92 (A): C 173.855 173.855 175.113 -1.258 RESID 92 (A): CA 49.864 49.864 49.921 -0.057 RESID 92 (A): CB 21.948 21.948 22.143 -0.195 RESID 92 (A): H 9.228 9.228 9.030 0.198 RESID 93 (D): N 121.654 121.654 122.494 -0.840 RESID 93 (D): HA 5.342 5.342 4.737 0.605 RESID 93 (D): C 173.521 173.521 174.646 -1.125 RESID 93 (D): CA 53.658 53.658 54.075 -0.417 RESID 93 (D): CB 44.462 44.462 41.976 2.486 RESID 93 (D): H 8.326 8.326 7.719 0.607 RESID 94 (F): N 122.296 122.296 123.488 -1.192 RESID 94 (F): HA 5.024 5.024 4.823 0.201 RESID 94 (F): CA 53.952 53.952 55.452 -1.500 RESID 94 (F): CB 38.958 38.958 42.560 -3.602 RESID 94 (F): H 8.776 8.776 7.858 0.918 RESID 95 (P): HA 4.396 4.396 4.526 -0.130 RESID 95 (P): C 177.375 177.375 176.594 0.781 RESID 95 (P): CA 64.386 64.386 63.799 0.587 RESID 95 (P): CB 30.432 30.432 31.245 -0.814 RESID 96 (N): N 120.924 120.924 116.995 3.929 RESID 96 (N): HA 4.619 4.619 4.448 0.171 RESID 96 (N): C 174.189 174.189 173.429 0.760 RESID 96 (N): CA 53.442 53.442 54.641 -1.199 RESID 96 (N): CB 38.069 38.069 37.436 0.633 RESID 96 (N): H 9.183 9.183 8.954 0.229 RESID 97 (Y): N 120.943 120.943 119.399 1.544 RESID 97 (Y): HA 4.804 4.804 5.812 -1.008 RESID 97 (Y): C 172.713 172.713 173.624 -0.911 RESID 97 (Y): CA 59.314 59.314 56.817 2.497 RESID 97 (Y): CB 40.512 40.512 41.673 -1.161 RESID 97 (Y): H 8.066 8.066 7.449 0.617 RESID 98 (H): N 128.370 128.370 128.503 -0.133 RESID 98 (H): HA 5.466 5.466 5.164 0.302 RESID 98 (H): C 172.821 172.821 173.553 -0.732 RESID 98 (H): CA 54.311 54.311 54.643 -0.332 RESID 98 (H): CB 31.053 31.053 31.685 -0.632 RESID 98 (H): H 8.786 8.786 8.858 -0.072 RESID 99 (H): N 130.146 130.146 130.540 -0.394 RESID 99 (H): HA 5.689 5.689 5.521 0.168 RESID 99 (H): C 173.405 173.405 174.161 -0.756 RESID 99 (H): CA 55.101 55.101 54.819 0.282 RESID 99 (H): CB 34.888 34.888 31.618 3.270 RESID 99 (H): H 8.963 8.963 8.320 0.643 RESID 100 (T): N 117.843 117.843 118.940 -1.097 RESID 100 (T): HA 5.597 5.597 5.670 -0.073 RESID 100 (T): C 172.563 172.563 172.393 0.170 RESID 100 (T): CA 57.863 57.863 59.634 -1.771 RESID 100 (T): CB 71.830 71.830 72.537 -0.707 RESID 100 (T): H 8.871 8.871 8.752 0.119 RESID 101 (A): N 121.591 121.591 124.062 -2.471 RESID 101 (A): HA 5.318 5.318 5.261 0.057 RESID 101 (A): C 175.540 175.540 175.289 0.251 RESID 101 (A): CA 50.320 50.320 50.646 -0.326 RESID 101 (A): CB 22.819 22.819 22.160 0.659 RESID 101 (A): H 8.825 8.825 8.589 0.236 RESID 102 (E): N 118.491 118.491 120.602 -2.111 RESID 102 (E): HA 5.194 5.194 5.089 0.105 RESID 102 (E): C 172.497 172.497 174.177 -1.680 RESID 102 (E): CA 53.879 53.879 54.805 -0.926 RESID 102 (E): H 8.785 8.785 8.409 0.376 RESID 103 (I): N 121.813 121.813 120.132 1.681 RESID 103 (I): HA 5.129 5.129 5.116 0.013 RESID 103 (I): C 177.119 177.119 175.743 1.376 RESID 103 (I): CA 56.631 56.631 59.338 -2.707 RESID 103 (I): CB 34.564 34.564 37.946 -3.382 RESID 103 (I): H 8.442 8.442 8.612 -0.170 RESID 104 (S): N 122.295 122.295 123.921 -1.626 RESID 104 (S): HA 4.783 4.783 4.658 0.125 RESID 104 (S): CA 55.521 55.521 57.599 -2.078 RESID 104 (S): CB 63.426 63.426 63.999 -0.573 RESID 104 (S): H 9.119 9.119 9.058 0.061 RESID 105 (G): C 175.730 175.730 174.198 1.532 RESID 105 (G): CA 46.925 46.925 44.871 2.054 RESID 106 (G): N 105.123 105.123 107.449 -2.326 RESID 106 (G): C 173.229 173.229 173.579 -0.350 RESID 106 (G): CA 44.771 44.771 45.351 -0.580 RESID 106 (G): H 8.476 8.476 8.144 0.332 RESID 107 (K): N 119.187 119.187 117.932 1.255 RESID 107 (K): HA 4.856 4.856 4.676 0.180 RESID 107 (K): C 174.072 174.072 174.353 -0.281 RESID 107 (K): CA 54.240 54.240 54.718 -0.478 RESID 107 (K): CB 34.508 34.508 35.882 -1.374 RESID 107 (K): H 7.639 7.639 7.436 0.203 RESID 108 (L): N 122.725 122.725 125.641 -2.916 RESID 108 (L): HA 4.793 4.793 5.137 -0.344 RESID 108 (L): C 174.906 174.906 174.466 0.440 RESID 108 (L): CA 54.275 54.275 54.029 0.246 RESID 108 (L): CB 42.801 42.801 42.909 -0.108 RESID 108 (L): H 8.481 8.481 8.701 -0.220 RESID 109 (V): N 130.844 130.844 127.829 3.015 RESID 109 (V): HA 4.953 4.953 5.104 -0.151 RESID 109 (V): C 176.004 176.004 173.953 2.051 RESID 109 (V): CA 61.541 61.541 59.436 2.105 RESID 109 (V): CB 32.721 32.721 33.975 -1.254 RESID 109 (V): H 9.391 9.391 8.947 0.444 RESID 110 (E): N 130.618 130.618 130.250 0.368 RESID 110 (E): HA 5.393 5.393 5.007 0.386 RESID 110 (E): C 175.537 175.537 174.805 0.732 RESID 110 (E): CA 53.476 53.476 54.855 -1.379 RESID 110 (E): H 9.386 9.386 8.876 0.510 RESID 111 (I): N 126.952 126.952 127.113 -0.161 RESID 111 (I): HA 4.910 4.910 4.752 0.158 RESID 111 (I): C 175.156 175.156 174.406 0.750 RESID 111 (I): CA 59.562 59.562 60.012 -0.450 RESID 111 (I): CB 39.029 39.029 40.814 -1.785 RESID 111 (I): H 8.912 8.912 8.970 -0.058 RESID 112 (S): N 125.389 125.389 124.508 0.881 RESID 112 (S): HA 5.524 5.524 5.189 0.335 RESID 112 (S): C 172.120 172.120 173.551 -1.431 RESID 112 (S): CA 55.756 55.756 56.249 -0.493 RESID 112 (S): CB 64.025 64.025 64.543 -0.518 RESID 112 (S): H 9.495 9.495 9.119 0.376 RESID 113 (T): N 119.329 119.329 123.862 -4.533 RESID 113 (T): HA 5.633 5.633 5.327 0.306 RESID 113 (T): C 174.911 174.911 173.851 1.060 RESID 113 (T): CA 60.362 60.362 61.496 -1.134 RESID 113 (T): CB 70.377 70.377 70.151 0.226 RESID 113 (T): H 9.274 9.274 8.854 0.420 RESID 114 (S): N 121.027 121.027 120.781 0.246 RESID 114 (S): HA 4.479 4.479 5.575 -1.096 RESID 114 (S): C 174.507 174.507 174.304 0.203 RESID 114 (S): CA 57.423 57.423 56.892 0.531 RESID 114 (S): CB 64.798 64.798 64.311 0.487 RESID 114 (S): H 8.657 8.657 8.853 -0.196 RESID 115 (S): N 122.405 122.405 123.840 -1.435 RESID 115 (S): HA 4.092 4.092 4.094 -0.002 RESID 115 (S): C 174.387 174.387 174.060 0.327 RESID 115 (S): CA 58.417 58.417 59.657 -1.240 RESID 115 (S): CB 61.860 61.860 62.270 -0.410 RESID 115 (S): H 9.265 9.265 8.986 0.279 RESID 116 (G): N 103.741 103.741 104.630 -0.889 RESID 116 (G): C 173.618 173.618 174.243 -0.625 RESID 116 (G): CA 44.584 44.584 44.672 -0.088 RESID 116 (G): H 8.730 8.730 8.335 0.395 RESID 117 (V): N 123.819 123.819 124.162 -0.343 RESID 117 (V): HA 4.242 4.242 3.997 0.245 RESID 117 (V): C 173.712 173.712 175.361 -1.649 RESID 117 (V): CA 61.946 61.946 63.013 -1.067 RESID 117 (V): CB 32.244 32.244 32.341 -0.097 RESID 117 (V): H 8.177 8.177 7.739 0.438 RESID 118 (V): N 127.074 127.074 127.342 -0.268 RESID 118 (V): HA 4.519 4.519 4.350 0.169 RESID 118 (V): C 174.793 174.793 175.132 -0.339 RESID 118 (V): CA 61.227 61.227 61.212 0.015 RESID 118 (V): CB 32.503 32.503 31.599 0.904 RESID 118 (V): H 8.441 8.441 8.383 0.058 RESID 119 (Y): N 131.178 131.178 130.612 0.566 RESID 119 (Y): HA 5.095 5.095 4.850 0.245 RESID 119 (Y): C 173.029 173.029 173.324 -0.295 RESID 119 (Y): CA 54.862 54.862 55.813 -0.951 RESID 119 (Y): CB 40.213 40.213 40.684 -0.471 RESID 119 (Y): H 9.315 9.315 9.221 0.094 RESID 120 (K): N 126.654 126.654 127.731 -1.077 RESID 120 (K): HA 4.922 4.922 5.253 -0.331 RESID 120 (K): C 173.813 173.813 174.771 -0.958 RESID 120 (K): CA 53.685 53.685 54.072 -0.387 RESID 120 (K): CB 36.014 36.014 36.269 -0.255 RESID 120 (K): H 7.342 7.342 8.455 -1.113 RESID 121 (R): N 124.124 124.124 120.706 3.418 RESID 121 (R): HA 4.798 4.798 4.976 -0.178 RESID 121 (R): C 174.874 174.874 174.844 0.030 RESID 121 (R): CB 34.257 34.257 33.374 0.883 RESID 121 (R): H 9.087 9.087 8.915 0.172 RESID 122 (T): N 122.859 122.859 121.443 1.416 RESID 122 (T): HA 5.224 5.224 5.179 0.045 RESID 122 (T): C 174.321 174.321 174.030 0.291 RESID 122 (T): CA 62.177 62.177 61.831 0.346 RESID 122 (T): CB 69.459 69.459 70.036 -0.577 RESID 122 (T): H 9.358 9.358 8.930 0.428 RESID 123 (S): N 123.389 123.389 122.846 0.543 RESID 123 (S): HA 5.196 5.196 5.503 -0.307 RESID 123 (S): C 172.464 172.464 173.741 -1.277 RESID 123 (S): CA 57.571 57.571 57.131 0.440 RESID 123 (S): CB 65.697 65.697 65.798 -0.101 RESID 123 (S): H 9.749 9.749 9.404 0.345 RESID 124 (K): N 125.058 125.058 124.142 0.916 RESID 124 (K): HA 4.681 4.681 4.408 0.273 RESID 124 (K): C 175.141 175.141 175.727 -0.586 RESID 124 (K): CA 54.444 54.444 56.032 -1.588 RESID 124 (K): CB 33.492 33.492 33.557 -0.065 RESID 124 (K): H 8.808 8.808 8.050 0.758 RESID 125 (K): N 126.114 126.114 123.146 2.968 RESID 125 (K): HA 4.367 4.367 4.865 -0.498 RESID 125 (K): C 176.828 176.828 175.504 1.324 RESID 125 (K): CA 56.752 56.752 55.121 1.631 RESID 125 (K): CB 32.912 32.912 32.858 0.054 RESID 125 (K): H 9.215 9.215 8.547 0.668 RESID 126 (I): N 125.207 125.207 124.415 0.792 RESID 126 (I): HA 4.302 4.302 4.540 -0.238 RESID 126 (I): C 175.240 175.240 173.642 1.598 RESID 126 (I): CA 60.067 60.067 59.684 0.383 RESID 126 (I): CB 38.611 38.611 41.911 -3.300 RESID 126 (I): H 8.777 8.777 8.718 0.059 N HA C CA CB H RESID 3 (T): 2.660 -0.404 -1.534 -0.635 0.098 -0.209 RESID 4 (G): 0.249 ----- -2.562 -0.235 ----- 0.180 RESID 5 (K): -0.425 -0.081 -0.568 -0.085 -0.080 -0.028 RESID 6 (Y): -0.440 -0.163 -1.004 -1.076 -0.888 0.829 RESID 7 (E): 1.692 0.268 -0.255 0.198 -0.845 0.853 RESID 8 (F): 3.397 0.157 -2.088 1.154 1.746 -0.773 RESID 9 (E): 1.029 0.139 -1.090 -0.018 1.569 0.465 RESID 10 (S): -2.210 -0.322 -0.763 0.398 -1.335 -0.208 RESID 11 (D): -1.810 0.212 -0.142 -1.677 ----- 0.204 RESID 12 (E): -3.148 0.114 -0.597 ----- -0.025 -0.555 RESID 13 (N): -3.738 0.249 0.219 -0.765 -0.730 -0.067 RESID 14 (Y): -2.342 -0.093 -0.037 0.178 0.201 0.260 RESID 15 (D): -3.325 -0.232 0.067 -1.220 0.178 -0.649 RESID 16 (D): -1.235 -0.013 0.400 -0.815 -1.029 -0.167 RESID 17 (F): -0.075 -0.065 -0.234 0.930 0.582 0.561 RESID 18 (V): -6.797 0.173 0.615 -1.714 -1.126 -0.076 RESID 19 (K): 0.648 0.014 0.595 -0.090 0.172 -1.077 RESID 20 (K): 1.496 -0.027 0.571 -0.779 -1.621 0.295 RESID 21 (I): -2.568 0.256 -0.087 -0.057 -0.931 0.041 RESID 22 (G): -0.534 ----- 0.114 0.835 ----- -0.133 RESID 23 (L): -2.063 -0.308 ----- 0.359 -0.154 -0.475 RESID 24 (P): ----- 0.025 0.408 -0.443 -0.406 ----- RESID 25 (A): -4.783 -0.059 -0.019 -0.292 -0.281 -0.006 RESID 26 (D): -2.136 -0.016 0.990 -1.320 -2.155 0.227 RESID 27 (K): 4.445 -0.184 -0.815 1.135 -1.374 -0.177 RESID 28 (I): -2.529 -0.235 2.315 -0.638 -0.952 -0.567 RESID 29 (E): -0.049 0.166 -0.008 -0.598 -1.375 -0.403 RESID 30 (M): -1.092 -0.245 0.625 1.094 0.148 0.003 RESID 31 (G): -2.344 ----- -0.658 0.790 ----- -0.697 RESID 32 (R): 1.917 -0.906 0.835 1.926 -1.914 -0.654 RESID 33 (N): 11.296 0.134 -0.069 -0.527 -0.843 0.748 RESID 34 (C): -0.626 -0.361 0.842 -0.699 -2.972 -0.046 RESID 35 (K): 7.776 -0.163 0.319 -0.058 -1.560 0.328 RESID 36 (I): 0.099 -0.653 1.187 1.960 0.570 -0.134 RESID 37 (V): 0.657 0.165 -0.900 -0.723 0.538 -0.859 RESID 38 (T): 3.294 0.072 0.026 0.407 1.330 0.235 RESID 39 (E): -2.437 0.688 -0.444 -1.834 1.584 0.968 RESID 40 (V): -2.008 -0.383 1.455 -1.173 0.089 0.558 RESID 41 (V): -0.687 -0.413 0.306 3.099 -1.928 0.220 RESID 42 (Q): 2.533 0.268 -0.197 -2.120 0.179 -0.235 RESID 43 (N): -1.529 -0.041 0.073 -0.773 0.385 0.436 RESID 44 (G): 2.788 ----- -1.697 0.269 ----- 0.661 RESID 45 (N): 2.208 0.010 0.793 -0.237 -1.802 0.575 RESID 46 (D): -0.417 0.031 0.205 0.337 -0.273 0.392 RESID 47 (F): -3.997 -0.204 1.882 0.699 1.536 0.576 RESID 48 (T): 3.853 -0.130 -1.510 2.392 -0.719 0.501 RESID 49 (W): 5.971 -0.104 1.058 0.780 -0.626 0.260 RESID 50 (T): 8.279 1.053 0.106 -0.867 1.036 1.290 RESID 51 (Q): -2.098 -0.196 0.412 1.798 -1.507 0.378 RESID 52 (H): -2.653 0.127 0.607 -0.859 -2.140 0.478 RESID 53 (F): 4.301 -0.307 ----- 1.776 -1.064 -0.036 RESID 54 (P): ----- 0.007 0.532 0.464 -0.349 ----- RESID 55 (G): 0.752 ----- 0.908 -0.048 ----- 0.272 RESID 56 (G): 0.304 ----- 1.095 -0.330 ----- 0.705 RESID 57 (R): 5.100 -0.025 1.148 -0.201 0.650 0.116 RESID 58 (T): 5.643 0.436 -0.335 1.482 -0.815 0.515 RESID 59 (T): 6.155 -0.136 -0.033 0.421 -1.280 0.288 RESID 60 (T): 3.651 0.181 -0.915 -0.224 -0.480 0.416 RESID 61 (N): -2.236 0.223 -0.453 -0.272 2.004 -0.443 RESID 62 (S): -0.745 0.525 -0.748 -0.444 0.576 0.167 RESID 63 (F): -1.569 -0.006 -1.112 -0.891 -2.298 -0.134 RESID 64 (T): 1.211 0.729 0.541 -1.327 1.207 1.078 RESID 65 (I): -0.302 0.231 -0.924 -2.537 -0.898 -0.062 RESID 66 (D): -6.869 -0.174 0.404 1.221 -2.178 -0.030 RESID 67 (K): 2.311 0.173 0.119 -0.771 -1.365 0.388 RESID 68 (E): 6.242 -0.299 -0.422 1.165 ----- 0.166 RESID 69 (A): 3.866 0.322 0.667 -0.403 -0.833 -0.072 RESID 70 (D): 0.119 -0.318 0.346 0.983 -1.207 -0.320 RESID 71 (M): 2.297 -0.166 0.421 0.354 2.112 0.163 RESID 72 (E): -1.691 -0.069 0.376 -0.315 0.332 -0.120 RESID 73 (T): -6.859 -0.090 1.524 -1.024 -0.913 0.307 RESID 74 (M): 1.874 0.195 -0.129 1.769 ----- -0.130 RESID 75 (G): -0.816 ----- -1.370 -0.905 ----- 0.509 RESID 76 (G): -0.589 ----- -0.749 -0.054 ----- -0.019 RESID 77 (R): 0.217 -0.233 0.510 0.554 -0.548 -0.569 RESID 78 (K): 1.581 0.119 0.726 0.168 -0.405 0.042 RESID 79 (F): -2.219 -0.094 -1.462 -0.691 -0.053 0.069 RESID 80 (K): 0.459 0.086 0.909 -0.959 0.010 -0.040 RESID 81 (A): -4.149 0.148 0.352 -0.108 0.618 -0.528 RESID 82 (T): 1.096 -0.541 -1.267 -0.214 -1.086 0.017 RESID 83 (V): 5.923 -0.809 -0.319 1.166 -2.720 1.769 RESID 84 (K): 2.928 0.108 0.895 -0.204 -0.697 -0.649 RESID 85 (M): -0.742 0.263 0.515 -0.380 -0.990 0.568 RESID 86 (E): 3.897 0.003 0.258 -1.127 1.070 -0.070 RESID 87 (G): 3.601 ----- 0.266 1.792 ----- 0.060 RESID 88 (G): 3.960 ----- -0.628 -0.166 ----- 0.135 RESID 89 (K): 1.146 -0.146 -0.215 -0.060 -1.297 0.657 RESID 90 (I): -1.568 0.150 1.021 -0.379 0.852 0.757 RESID 91 (V): -3.626 -0.633 0.599 2.011 -0.577 0.030 RESID 92 (A): -1.360 -0.045 -1.258 -0.057 -0.195 0.198 RESID 93 (D): -0.840 0.605 -1.125 -0.417 2.486 0.607 RESID 94 (F): -1.192 0.201 ----- -1.500 -3.602 0.918 RESID 95 (P): ----- -0.130 0.781 0.587 -0.814 ----- RESID 96 (N): 3.929 0.171 0.760 -1.199 0.633 0.229 RESID 97 (Y): 1.544 -1.008 -0.911 2.497 -1.161 0.617 RESID 98 (H): -0.133 0.302 -0.732 -0.332 -0.632 -0.072 RESID 99 (H): -0.394 0.168 -0.756 0.282 3.270 0.643 RESID 100 (T): -1.097 -0.073 0.170 -1.771 -0.707 0.119 RESID 101 (A): -2.471 0.057 0.251 -0.326 0.659 0.236 RESID 102 (E): -2.111 0.105 -1.680 -0.926 ----- 0.376 RESID 103 (I): 1.681 0.013 1.376 -2.707 -3.382 -0.170 RESID 104 (S): -1.626 0.125 ----- -2.078 -0.573 0.061 RESID 105 (G): ----- ----- 1.532 2.054 ----- ----- RESID 106 (G): -2.326 ----- -0.350 -0.580 ----- 0.332 RESID 107 (K): 1.255 0.180 -0.281 -0.478 -1.374 0.203 RESID 108 (L): -2.916 -0.344 0.440 0.246 -0.108 -0.220 RESID 109 (V): 3.015 -0.151 2.051 2.105 -1.254 0.444 RESID 110 (E): 0.368 0.386 0.732 -1.379 ----- 0.510 RESID 111 (I): -0.161 0.158 0.750 -0.450 -1.785 -0.058 RESID 112 (S): 0.881 0.335 -1.431 -0.493 -0.518 0.376 RESID 113 (T): -4.533 0.306 1.060 -1.134 0.226 0.420 RESID 114 (S): 0.246 -1.096 0.203 0.531 0.487 -0.196 RESID 115 (S): -1.435 -0.002 0.327 -1.240 -0.410 0.279 RESID 116 (G): -0.889 ----- -0.625 -0.088 ----- 0.395 RESID 117 (V): -0.343 0.245 -1.649 -1.067 -0.097 0.438 RESID 118 (V): -0.268 0.169 -0.339 0.015 0.904 0.058 RESID 119 (Y): 0.566 0.245 -0.295 -0.951 -0.471 0.094 RESID 120 (K): -1.077 -0.331 -0.958 -0.387 -0.255 -1.113 RESID 121 (R): 3.418 -0.178 0.030 ----- 0.883 0.172 RESID 122 (T): 1.416 0.045 0.291 0.346 -0.577 0.428 RESID 123 (S): 0.543 -0.307 -1.277 0.440 -0.101 0.345 RESID 124 (K): 0.916 0.273 -0.586 -1.588 -0.065 0.758 RESID 125 (K): 2.968 -0.498 1.324 1.631 0.054 0.668 RESID 126 (I): 0.792 -0.238 1.598 0.383 -3.300 0.059 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 121 Average Difference: -0.292 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 138 Average Difference: -0.005 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.906 ppm Count: 121 Average Difference: -0.026 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 123 Average Difference: 0.067 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 107 Average Difference: 0.396 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 121 Average Difference: -0.162 +/- 0.469 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 119.197 -4.776 RESID 2 (F): HA 4.205 4.205 4.492 -0.287 RESID 2 (F): C 177.675 177.675 175.715 1.960 RESID 2 (F): CA 59.748 59.748 59.921 -0.173 RESID 2 (F): CB 41.014 41.014 38.925 2.089 RESID 2 (F): H 9.501 9.501 8.641 0.860 RESID 3 (T): N 118.304 118.304 113.814 4.490 RESID 3 (T): HA 4.021 4.021 4.451 -0.430 RESID 3 (T): C 173.811 173.811 174.569 -0.758 RESID 3 (T): CA 63.646 63.646 63.807 -0.161 RESID 3 (T): CB 69.230 69.230 69.032 0.198 RESID 3 (T): H 7.721 7.721 7.875 -0.154 RESID 4 (G): N 113.320 113.320 111.718 1.602 RESID 4 (G): C 169.382 169.382 172.161 -2.779 RESID 4 (G): CA 44.343 44.343 44.562 -0.219 RESID 4 (G): H 8.881 8.881 8.670 0.211 RESID 5 (K): N 120.330 120.330 120.211 0.119 RESID 5 (K): HA 5.255 5.255 5.321 -0.066 RESID 5 (K): C 174.306 174.306 174.901 -0.595 RESID 5 (K): CA 54.232 54.232 54.509 -0.277 RESID 5 (K): CB 35.137 35.137 35.374 -0.237 RESID 5 (K): H 7.914 7.914 7.974 -0.060 RESID 6 (Y): N 122.260 122.260 122.464 -0.204 RESID 6 (Y): HA 5.617 5.617 5.699 -0.082 RESID 6 (Y): C 174.519 174.519 175.294 -0.775 RESID 6 (Y): CA 55.158 55.158 56.443 -1.284 RESID 6 (Y): CB 41.637 41.637 42.881 -1.244 RESID 6 (Y): H 9.736 9.736 9.098 0.638 RESID 7 (E): N 122.025 122.025 121.445 0.580 RESID 7 (E): HA 5.096 5.096 5.244 -0.148 RESID 7 (E): C 174.888 174.888 175.681 -0.793 RESID 7 (E): CA 53.988 53.988 53.923 0.065 RESID 7 (E): CB 33.716 33.716 34.226 -0.510 RESID 7 (E): H 9.461 9.461 9.024 0.437 RESID 8 (F): N 126.529 126.529 125.588 0.941 RESID 8 (F): HA 4.599 4.599 4.241 0.358 RESID 8 (F): C 172.999 172.999 174.866 -1.867 RESID 8 (F): CA 59.847 59.847 60.730 -0.883 RESID 8 (F): CB 40.687 40.687 39.033 1.654 RESID 8 (F): H 7.986 7.986 8.599 -0.613 RESID 9 (E): N 129.046 129.046 126.143 2.903 RESID 9 (E): HA 4.306 4.306 4.609 -0.303 RESID 9 (E): C 174.528 174.528 176.234 -1.706 RESID 9 (E): CA 56.545 56.545 57.212 -0.666 RESID 9 (E): CB 32.798 32.798 32.271 0.527 RESID 9 (E): H 9.151 9.151 8.858 0.293 RESID 10 (S): N 111.041 111.041 113.439 -2.398 RESID 10 (S): HA 4.258 4.258 4.930 -0.672 RESID 10 (S): C 171.216 171.216 172.037 -0.821 RESID 10 (S): CA 57.930 57.930 57.534 0.396 RESID 10 (S): CB 64.720 64.720 66.408 -1.688 RESID 10 (S): H 7.612 7.612 7.789 -0.177 RESID 11 (D): N 118.058 118.058 118.616 -0.558 RESID 11 (D): HA 5.500 5.500 5.365 0.135 RESID 11 (D): C 174.845 174.845 174.822 0.023 RESID 11 (D): CA 51.633 51.633 53.128 -1.495 RESID 11 (D): H 8.632 8.632 8.402 0.230 RESID 12 (E): N 117.523 117.523 120.157 -2.634 RESID 12 (E): HA 4.782 4.782 4.648 0.134 RESID 12 (E): C 175.293 175.293 176.202 -0.909 RESID 12 (E): CB 33.450 33.450 32.948 0.502 RESID 12 (E): H 8.562 8.562 8.769 -0.207 RESID 13 (N): N 118.877 118.877 121.325 -2.448 RESID 13 (N): HA 4.742 4.742 4.510 0.232 RESID 13 (N): C 175.303 175.303 175.325 -0.022 RESID 13 (N): CA 53.373 53.373 54.395 -1.022 RESID 13 (N): CB 37.207 37.207 37.270 -0.063 RESID 13 (N): H 9.110 9.110 9.183 -0.073 RESID 14 (Y): N 118.061 118.061 120.874 -2.813 RESID 14 (Y): HA 4.015 4.015 4.317 -0.302 RESID 14 (Y): C 176.581 176.581 176.590 -0.009 RESID 14 (Y): CA 62.797 62.797 63.484 -0.687 RESID 14 (Y): CB 38.998 38.998 38.681 0.317 RESID 14 (Y): H 8.731 8.731 7.845 0.886 RESID 15 (D): N 115.317 115.317 117.593 -2.276 RESID 15 (D): HA 4.112 4.112 4.358 -0.246 RESID 15 (D): C 178.333 178.333 178.254 0.079 RESID 15 (D): CA 57.819 57.819 59.011 -1.192 RESID 15 (D): CB 40.410 40.410 40.021 0.389 RESID 15 (D): H 8.316 8.316 9.105 -0.789 RESID 16 (D): N 117.774 117.774 119.888 -2.114 RESID 16 (D): HA 4.392 4.392 4.412 -0.020 RESID 16 (D): C 178.597 178.597 178.179 0.418 RESID 16 (D): CA 56.348 56.348 56.964 -0.616 RESID 16 (D): CB 39.883 39.883 40.954 -1.071 RESID 16 (D): H 8.449 8.449 8.160 0.289 RESID 17 (F): N 120.363 120.363 120.995 -0.632 RESID 17 (F): HA 4.068 4.068 4.064 0.004 RESID 17 (F): C 176.755 176.755 177.235 -0.480 RESID 17 (F): CA 61.840 61.840 61.249 0.591 RESID 17 (F): CB 39.794 39.794 39.165 0.629 RESID 17 (F): H 7.931 7.931 8.271 -0.340 RESID 18 (V): N 110.180 110.180 116.189 -6.009 RESID 18 (V): HA 3.595 3.595 3.263 0.332 RESID 18 (V): C 178.434 178.434 177.722 0.712 RESID 18 (V): CA 64.697 64.697 66.632 -1.935 RESID 18 (V): CB 29.602 29.602 31.240 -1.638 RESID 18 (V): H 8.294 8.294 8.648 -0.354 RESID 19 (K): N 119.749 119.749 118.122 1.627 RESID 19 (K): HA 4.108 4.108 4.090 0.018 RESID 19 (K): C 179.796 179.796 178.875 0.921 RESID 19 (K): CA 58.320 58.320 58.560 -0.240 RESID 19 (K): CB 31.918 31.918 32.055 -0.137 RESID 19 (K): H 7.382 7.382 8.212 -0.830 RESID 20 (K): N 121.187 121.187 119.945 1.242 RESID 20 (K): HA 4.071 4.071 4.148 -0.077 RESID 20 (K): C 179.071 179.071 178.603 0.468 RESID 20 (K): CA 57.347 57.347 58.211 -0.864 RESID 20 (K): CB 30.633 30.633 32.525 -1.892 RESID 20 (K): H 7.718 7.718 7.419 0.299 RESID 21 (I): N 109.363 109.363 112.401 -3.038 RESID 21 (I): HA 4.212 4.212 3.975 0.237 RESID 21 (I): C 176.366 176.366 176.366 0.000 RESID 21 (I): CA 61.610 61.610 61.996 -0.386 RESID 21 (I): CB 36.968 36.968 38.232 -1.264 RESID 21 (I): H 7.591 7.591 7.795 -0.204 RESID 22 (G): N 107.961 107.961 107.947 0.014 RESID 22 (G): C 174.877 174.877 174.710 0.167 RESID 22 (G): CA 45.510 45.510 44.538 0.972 RESID 22 (G): H 7.260 7.260 7.417 -0.157 RESID 23 (L): N 120.597 120.597 122.972 -2.375 RESID 23 (L): HA 4.207 4.207 4.504 -0.297 RESID 23 (L): CA 52.923 52.923 52.622 0.301 RESID 23 (L): CB 42.241 42.241 42.375 -0.134 RESID 23 (L): H 7.314 7.314 7.829 -0.515 RESID 24 (P): HA 4.537 4.537 4.494 0.043 RESID 24 (P): C 177.702 177.702 177.571 0.131 RESID 24 (P): CA 61.891 61.891 62.505 -0.614 RESID 24 (P): CB 32.260 32.260 32.672 -0.412 RESID 25 (A): N 123.142 123.142 127.147 -4.005 RESID 25 (A): HA 3.935 3.935 3.948 -0.013 RESID 25 (A): C 179.461 179.461 179.436 0.025 RESID 25 (A): CA 55.314 55.314 55.207 0.107 RESID 25 (A): CB 18.220 18.220 18.469 -0.249 RESID 25 (A): H 8.738 8.738 8.810 -0.072 RESID 26 (D): N 115.440 115.440 117.997 -2.557 RESID 26 (D): HA 4.379 4.379 4.381 -0.002 RESID 26 (D): C 179.291 179.291 178.252 1.039 RESID 26 (D): CA 56.015 56.015 57.142 -1.127 RESID 26 (D): CB 38.136 38.136 40.101 -1.965 RESID 26 (D): H 8.971 8.971 8.758 0.213 RESID 27 (K): N 122.292 122.292 118.038 4.254 RESID 27 (K): HA 4.160 4.160 4.376 -0.216 RESID 27 (K): C 177.758 177.758 178.543 -0.785 RESID 27 (K): CA 58.022 58.022 56.724 1.298 RESID 27 (K): CB 31.334 31.334 32.583 -1.249 RESID 27 (K): H 7.434 7.434 7.593 -0.159 RESID 28 (I): N 119.737 119.737 122.230 -2.493 RESID 28 (I): HA 3.586 3.586 3.810 -0.224 RESID 28 (I): C 180.386 180.386 178.431 1.955 RESID 28 (I): CA 65.027 65.027 65.997 -0.970 RESID 28 (I): CB 37.002 37.002 38.023 -1.021 RESID 28 (I): H 8.016 8.016 8.661 -0.645 RESID 29 (E): N 117.216 117.216 117.840 -0.624 RESID 29 (E): HA 4.294 4.294 4.161 0.133 RESID 29 (E): C 179.024 179.024 179.228 -0.204 RESID 29 (E): CA 58.139 58.139 58.986 -0.847 RESID 29 (E): CB 28.028 28.028 29.162 -1.134 RESID 29 (E): H 7.755 7.755 8.128 -0.373 RESID 30 (M): N 119.183 119.183 120.629 -1.446 RESID 30 (M): HA 4.194 4.194 4.476 -0.282 RESID 30 (M): C 177.683 177.683 177.067 0.616 RESID 30 (M): CA 58.150 58.150 57.046 1.104 RESID 30 (M): CB 33.162 33.162 33.182 -0.020 RESID 30 (M): H 7.659 7.659 7.659 -0.000 RESID 31 (G): N 102.603 102.603 105.280 -2.677 RESID 31 (G): C 172.264 172.264 173.418 -1.154 RESID 31 (G): CA 45.433 45.433 44.592 0.841 RESID 31 (G): H 7.839 7.839 8.526 -0.687 RESID 32 (R): N 121.453 121.453 119.135 2.318 RESID 32 (R): HA 3.072 3.072 4.164 -1.092 RESID 32 (R): C 175.932 175.932 175.398 0.534 RESID 32 (R): CA 56.894 56.894 54.933 1.961 RESID 32 (R): CB 29.004 29.004 30.985 -1.980 RESID 32 (R): H 6.954 6.954 7.724 -0.770 RESID 33 (N): N 127.905 127.905 116.283 11.622 RESID 33 (N): HA 4.066 4.066 3.996 0.070 RESID 33 (N): C 173.939 173.939 173.809 0.130 RESID 33 (N): CA 53.539 53.539 54.171 -0.632 RESID 33 (N): CB 37.017 37.017 37.881 -0.864 RESID 33 (N): H 8.990 8.990 8.362 0.628 RESID 34 (C): N 116.649 116.649 118.111 -1.462 RESID 34 (C): HA 4.018 4.018 4.303 -0.285 RESID 34 (C): C 175.384 175.384 174.788 0.596 RESID 34 (C): CA 57.216 57.216 58.546 -1.330 RESID 34 (C): CB 27.200 27.200 29.798 -2.598 RESID 34 (C): H 7.443 7.443 7.596 -0.153 RESID 35 (K): N 130.727 130.727 125.763 4.964 RESID 35 (K): HA 4.296 4.296 4.287 0.009 RESID 35 (K): C 175.272 175.272 175.007 0.265 RESID 35 (K): CA 55.577 55.577 55.722 -0.145 RESID 35 (K): CB 29.487 29.487 30.539 -1.052 RESID 35 (K): H 8.691 8.691 8.483 0.208 RESID 36 (I): N 125.658 125.658 124.493 1.165 RESID 36 (I): HA 4.010 4.010 4.558 -0.548 RESID 36 (I): C 177.115 177.115 176.063 1.052 RESID 36 (I): CA 62.608 62.608 59.174 3.434 RESID 36 (I): CB 39.739 39.739 37.874 1.865 RESID 36 (I): H 7.658 7.658 8.230 -0.572 RESID 37 (V): N 130.730 130.730 128.498 2.232 RESID 37 (V): HA 5.105 5.105 4.976 0.129 RESID 37 (V): C 175.295 175.295 176.133 -0.838 RESID 37 (V): CA 60.845 60.845 61.138 -0.293 RESID 37 (V): CB 33.716 33.716 32.908 0.808 RESID 37 (V): H 7.909 7.909 8.281 -0.372 RESID 38 (T): N 127.066 127.066 125.223 1.843 RESID 38 (T): HA 5.405 5.405 5.342 0.063 RESID 38 (T): C 174.035 174.035 174.098 -0.063 RESID 38 (T): CA 61.303 61.303 61.429 -0.126 RESID 38 (T): CB 70.474 70.474 69.217 1.257 RESID 38 (T): H 9.393 9.393 9.348 0.045 RESID 39 (E): N 126.804 126.804 128.950 -2.146 RESID 39 (E): HA 5.216 5.216 4.726 0.490 RESID 39 (E): C 174.379 174.379 174.973 -0.594 RESID 39 (E): CA 54.232 54.232 55.799 -1.567 RESID 39 (E): CB 32.531 32.531 30.901 1.630 RESID 39 (E): H 9.728 9.728 8.509 1.219 RESID 40 (V): N 125.405 125.405 126.746 -1.341 RESID 40 (V): HA 4.859 4.859 5.249 -0.390 RESID 40 (V): C 176.139 176.139 175.323 0.816 RESID 40 (V): CA 60.091 60.091 59.940 0.151 RESID 40 (V): CB 33.952 33.952 33.281 0.671 RESID 40 (V): H 9.326 9.326 9.107 0.219 RESID 41 (V): N 127.197 127.197 128.492 -1.295 RESID 41 (V): HA 4.144 4.144 4.359 -0.215 RESID 41 (V): C 173.604 173.604 174.294 -0.690 RESID 41 (V): CA 62.522 62.522 60.750 1.772 RESID 41 (V): CB 33.757 33.757 33.223 0.534 RESID 41 (V): H 8.811 8.811 8.084 0.727 RESID 42 (Q): N 130.317 130.317 127.787 2.530 RESID 42 (Q): HA 4.430 4.430 4.101 0.329 RESID 42 (Q): C 174.239 174.239 174.717 -0.478 RESID 42 (Q): CA 52.960 52.960 56.188 -3.228 RESID 42 (Q): CB 29.877 29.877 29.222 0.655 RESID 42 (Q): H 8.345 8.345 8.752 -0.407 RESID 43 (N): N 125.513 125.513 127.096 -1.583 RESID 43 (N): HA 4.826 4.826 4.862 -0.036 RESID 43 (N): C 175.350 175.350 174.959 0.391 RESID 43 (N): CA 51.303 51.303 52.804 -1.502 RESID 43 (N): CB 39.051 39.051 39.728 -0.677 RESID 43 (N): H 8.772 8.772 7.881 0.891 RESID 44 (G): N 115.694 115.694 115.259 0.435 RESID 44 (G): C 173.199 173.199 174.104 -0.905 RESID 44 (G): CA 46.964 46.964 46.467 0.497 RESID 44 (G): H 9.187 9.187 9.144 0.043 RESID 45 (N): N 125.520 125.520 123.107 2.413 RESID 45 (N): HA 4.991 4.991 4.784 0.207 RESID 45 (N): C 173.822 173.822 172.919 0.903 RESID 45 (N): CA 52.215 52.215 52.394 -0.179 RESID 45 (N): CB 38.700 38.700 40.651 -1.951 RESID 45 (N): H 8.854 8.854 8.184 0.670 RESID 46 (D): N 120.842 120.842 121.246 -0.404 RESID 46 (D): HA 5.185 5.185 5.088 0.097 RESID 46 (D): C 174.705 174.705 174.351 0.354 RESID 46 (D): CA 53.658 53.658 53.149 0.509 RESID 46 (D): CB 41.025 41.025 41.452 -0.427 RESID 46 (D): H 7.921 7.921 7.449 0.472 RESID 47 (F): N 121.470 121.470 126.180 -4.710 RESID 47 (F): HA 5.161 5.161 5.124 0.037 RESID 47 (F): C 177.125 177.125 175.602 1.523 RESID 47 (F): CA 56.591 56.591 55.788 0.804 RESID 47 (F): CB 44.035 44.035 41.654 2.381 RESID 47 (F): H 9.263 9.263 8.487 0.776 RESID 48 (T): N 116.950 116.950 116.936 0.014 RESID 48 (T): HA 4.861 4.861 4.716 0.145 RESID 48 (T): C 172.499 172.499 173.861 -1.362 RESID 48 (T): CA 62.943 62.943 61.792 1.151 RESID 48 (T): CB 70.360 70.360 69.458 0.902 RESID 48 (T): H 8.831 8.831 8.349 0.482 RESID 49 (W): N 132.266 132.266 128.713 3.553 RESID 49 (W): HA 4.955 4.955 5.000 -0.045 RESID 49 (W): C 175.842 175.842 174.919 0.923 RESID 49 (W): CA 57.286 57.286 56.420 0.866 RESID 49 (W): CB 31.894 31.894 31.174 0.720 RESID 49 (W): H 9.914 9.914 9.583 0.331 RESID 50 (T): N 131.707 131.707 124.235 7.472 RESID 50 (T): HA 5.928 5.928 4.770 1.158 RESID 50 (T): C 173.408 173.408 173.256 0.152 RESID 50 (T): CA 60.993 60.993 61.766 -0.773 RESID 50 (T): CB 70.957 70.957 70.202 0.755 RESID 50 (T): H 9.524 9.524 8.271 1.253 RESID 51 (Q): N 124.680 124.680 125.805 -1.125 RESID 51 (Q): HA 5.056 5.056 5.082 -0.026 RESID 51 (Q): C 175.328 175.328 174.762 0.566 RESID 51 (Q): CA 56.309 56.309 54.118 2.191 RESID 51 (Q): CB 29.046 29.046 30.882 -1.836 RESID 51 (Q): H 9.456 9.456 9.160 0.296 RESID 52 (H): N 122.268 122.268 124.484 -2.216 RESID 52 (H): HA 5.051 5.051 4.894 0.157 RESID 52 (H): C 174.819 174.819 174.075 0.744 RESID 52 (H): CA 54.039 54.039 55.287 -1.248 RESID 52 (H): CB 29.432 29.432 31.511 -2.079 RESID 52 (H): H 9.534 9.534 8.841 0.693 RESID 53 (F): N 129.837 129.837 126.060 3.777 RESID 53 (F): HA 4.584 4.584 4.938 -0.354 RESID 53 (F): CA 56.312 56.312 53.887 2.425 RESID 53 (F): CB 40.660 40.660 41.582 -0.922 RESID 53 (F): H 8.641 8.641 8.731 -0.090 RESID 54 (P): HA 4.291 4.291 4.328 -0.037 RESID 54 (P): C 177.389 177.389 176.633 0.756 RESID 54 (P): CA 63.569 63.569 63.581 -0.012 RESID 54 (P): CB 30.471 30.471 30.773 -0.302 RESID 55 (G): N 113.867 113.867 113.159 0.708 RESID 55 (G): C 175.164 175.164 174.137 1.027 RESID 55 (G): CA 45.258 45.258 45.135 0.124 RESID 55 (G): H 8.926 8.926 8.540 0.386 RESID 56 (G): N 108.877 108.877 108.727 0.150 RESID 56 (G): C 174.054 174.054 172.982 1.072 RESID 56 (G): CA 44.534 44.534 44.878 -0.344 RESID 56 (G): H 8.426 8.426 7.884 0.542 RESID 57 (R): N 123.871 123.871 118.872 4.999 RESID 57 (R): HA 4.483 4.483 4.500 -0.017 RESID 57 (R): C 176.728 176.728 175.703 1.025 RESID 57 (R): CA 56.217 56.217 56.511 -0.294 RESID 57 (R): CB 31.388 31.388 30.712 0.676 RESID 57 (R): H 8.474 8.474 8.416 0.058 RESID 58 (T): N 122.156 122.156 116.378 5.778 RESID 58 (T): HA 5.299 5.299 4.828 0.471 RESID 58 (T): C 174.092 174.092 174.565 -0.473 RESID 58 (T): CA 62.125 62.125 60.706 1.419 RESID 58 (T): CB 70.339 70.339 71.066 -0.727 RESID 58 (T): H 8.818 8.818 8.298 0.520 RESID 59 (T): N 127.287 127.287 123.586 3.701 RESID 59 (T): HA 4.505 4.505 4.636 -0.131 RESID 59 (T): C 172.626 172.626 172.771 -0.145 RESID 59 (T): CA 62.163 62.163 61.866 0.297 RESID 59 (T): CB 70.565 70.565 71.089 -0.524 RESID 59 (T): H 9.281 9.281 8.791 0.490 RESID 60 (T): N 123.658 123.658 123.065 0.593 RESID 60 (T): HA 5.105 5.105 5.097 0.008 RESID 60 (T): C 172.453 172.453 173.611 -1.158 RESID 60 (T): CA 61.277 61.277 61.554 -0.277 RESID 60 (T): CB 70.432 70.432 70.276 0.156 RESID 60 (T): H 8.952 8.952 8.573 0.379 RESID 61 (N): N 124.292 124.292 126.904 -2.612 RESID 61 (N): HA 5.384 5.384 5.108 0.276 RESID 61 (N): C 173.609 173.609 173.905 -0.296 RESID 61 (N): CA 52.190 52.190 52.747 -0.557 RESID 61 (N): CB 43.987 43.987 42.494 1.493 RESID 61 (N): H 8.848 8.848 9.167 -0.319 RESID 62 (S): N 118.046 118.046 117.678 0.368 RESID 62 (S): HA 5.659 5.659 5.051 0.608 RESID 62 (S): C 172.545 172.545 173.338 -0.793 RESID 62 (S): CA 56.974 56.974 57.340 -0.366 RESID 62 (S): CB 64.719 64.719 64.297 0.422 RESID 62 (S): H 8.986 8.986 8.844 0.142 RESID 63 (F): N 118.769 118.769 121.822 -3.053 RESID 63 (F): HA 5.016 5.016 5.026 -0.010 RESID 63 (F): C 172.500 172.500 173.774 -1.274 RESID 63 (F): CA 55.793 55.793 56.827 -1.034 RESID 63 (F): CB 39.459 39.459 41.492 -2.033 RESID 63 (F): H 8.514 8.514 8.300 0.214 RESID 64 (T): N 120.318 120.318 119.020 1.298 RESID 64 (T): HA 5.617 5.617 4.991 0.626 RESID 64 (T): C 175.240 175.240 174.667 0.573 RESID 64 (T): CA 60.409 60.409 61.335 -0.926 RESID 64 (T): CB 71.213 71.213 70.035 1.178 RESID 64 (T): H 9.743 9.743 8.568 1.175 RESID 65 (I): N 127.640 127.640 127.422 0.218 RESID 65 (I): HA 4.089 4.089 3.837 0.252 RESID 65 (I): C 176.477 176.477 177.438 -0.961 RESID 65 (I): CA 59.299 59.299 61.772 -2.473 RESID 65 (I): CB 35.445 35.445 36.531 -1.085 RESID 65 (I): H 8.961 8.961 8.838 0.123 RESID 66 (D): N 117.361 117.361 124.237 -6.876 RESID 66 (D): HA 4.080 4.080 4.209 -0.129 RESID 66 (D): C 174.730 174.730 174.277 0.453 RESID 66 (D): CA 57.150 57.150 55.929 1.221 RESID 66 (D): CB 38.442 38.442 40.500 -2.058 RESID 66 (D): H 9.264 9.264 9.239 0.025 RESID 67 (K): N 121.171 121.171 118.625 2.546 RESID 67 (K): HA 4.805 4.805 4.596 0.209 RESID 67 (K): C 175.115 175.115 174.421 0.694 RESID 67 (K): CA 53.900 53.900 54.438 -0.538 RESID 67 (K): CB 34.256 34.256 35.825 -1.569 RESID 67 (K): H 8.185 8.185 7.713 0.472 RESID 68 (E): N 130.373 130.373 125.856 4.517 RESID 68 (E): HA 4.194 4.194 4.392 -0.198 RESID 68 (E): C 175.449 175.449 175.523 -0.074 RESID 68 (E): CA 58.343 58.343 56.662 1.681 RESID 68 (E): H 8.879 8.879 8.771 0.108 RESID 69 (A): N 130.113 130.113 129.545 0.568 RESID 69 (A): HA 4.924 4.924 4.633 0.291 RESID 69 (A): C 175.797 175.797 175.388 0.409 RESID 69 (A): CA 50.151 50.151 50.519 -0.368 RESID 69 (A): CB 22.239 22.239 22.758 -0.518 RESID 69 (A): H 8.864 8.864 9.092 -0.228 RESID 70 (D): N 120.889 120.889 122.359 -1.470 RESID 70 (D): HA 4.852 4.852 4.740 0.112 RESID 70 (D): C 175.541 175.541 175.090 0.451 RESID 70 (D): CA 54.211 54.211 54.107 0.104 RESID 70 (D): CB 41.052 41.052 41.659 -0.607 RESID 70 (D): H 8.319 8.319 8.687 -0.368 RESID 71 (M): N 125.005 125.005 122.707 2.298 RESID 71 (M): HA 4.743 4.743 5.001 -0.258 RESID 71 (M): C 174.047 174.047 173.609 0.438 RESID 71 (M): CA 54.265 54.265 53.948 0.317 RESID 71 (M): CB 39.844 39.844 37.509 2.335 RESID 71 (M): H 8.796 8.796 8.664 0.132 RESID 72 (E): N 118.909 118.909 120.097 -1.188 RESID 72 (E): HA 5.613 5.613 5.374 0.239 RESID 72 (E): C 176.109 176.109 175.242 0.867 RESID 72 (E): CA 53.790 53.790 55.029 -1.239 RESID 72 (E): CB 33.986 33.986 33.584 0.402 RESID 72 (E): H 9.225 9.225 8.921 0.304 RESID 73 (T): N 109.667 109.667 115.630 -5.963 RESID 73 (T): HA 4.538 4.538 4.656 -0.118 RESID 73 (T): C 176.660 176.660 174.860 1.800 RESID 73 (T): CA 59.666 59.666 60.515 -0.849 RESID 73 (T): CB 69.710 69.710 70.766 -1.056 RESID 73 (T): H 8.904 8.904 8.970 -0.066 RESID 74 (M): N 117.519 117.519 119.061 -1.542 RESID 74 (M): HA 4.776 4.776 4.404 0.372 RESID 74 (M): C 176.641 176.641 176.450 0.191 RESID 74 (M): CA 58.631 58.631 56.978 1.653 RESID 74 (M): H 8.206 8.206 8.614 -0.408 RESID 75 (G): N 103.810 103.810 103.920 -0.110 RESID 75 (G): C 173.956 173.956 174.763 -0.807 RESID 75 (G): CA 43.728 43.728 44.895 -1.167 RESID 75 (G): H 8.067 8.067 7.544 0.523 RESID 76 (G): N 108.498 108.498 108.437 0.061 RESID 76 (G): C 173.267 173.267 173.911 -0.644 RESID 76 (G): CA 44.563 44.563 44.511 0.052 RESID 76 (G): H 7.702 7.702 7.525 0.177 RESID 77 (R): N 121.161 121.161 121.111 0.050 RESID 77 (R): HA 4.348 4.348 4.483 -0.135 RESID 77 (R): C 176.083 176.083 175.421 0.662 RESID 77 (R): CA 55.350 55.350 55.159 0.191 RESID 77 (R): CB 30.904 30.904 31.257 -0.353 RESID 77 (R): H 7.328 7.328 7.924 -0.596 RESID 78 (K): N 126.790 126.790 125.394 1.396 RESID 78 (K): HA 5.147 5.147 4.942 0.205 RESID 78 (K): C 176.961 176.961 176.149 0.812 RESID 78 (K): CA 55.487 55.487 56.008 -0.521 RESID 78 (K): CB 32.769 32.769 33.572 -0.802 RESID 78 (K): H 8.771 8.771 8.656 0.115 RESID 79 (F): N 119.480 119.480 121.319 -1.839 RESID 79 (F): HA 4.898 4.898 4.961 -0.063 RESID 79 (F): C 171.587 171.587 173.307 -1.720 RESID 79 (F): CA 55.817 55.817 56.548 -0.731 RESID 79 (F): CB 40.702 40.702 41.795 -1.093 RESID 79 (F): H 8.794 8.794 8.599 0.195 RESID 80 (K): N 119.760 119.760 119.436 0.324 RESID 80 (K): HA 5.460 5.460 5.347 0.113 RESID 80 (K): C 176.538 176.538 175.569 0.969 RESID 80 (K): CA 53.988 53.988 54.491 -0.503 RESID 80 (K): CB 35.754 35.754 35.403 0.351 RESID 80 (K): H 8.414 8.414 8.444 -0.030 RESID 81 (A): N 121.171 121.171 125.789 -4.618 RESID 81 (A): HA 4.738 4.738 4.610 0.128 RESID 81 (A): C 175.290 175.290 174.925 0.365 RESID 81 (A): CA 51.262 51.262 51.461 -0.199 RESID 81 (A): CB 22.568 22.568 22.091 0.477 RESID 81 (A): H 8.525 8.525 8.844 -0.319 RESID 82 (T): N 117.970 117.970 116.522 1.448 RESID 82 (T): HA 4.292 4.292 4.924 -0.632 RESID 82 (T): C 172.556 172.556 174.188 -1.632 RESID 82 (T): CA 61.640 61.640 61.608 0.032 RESID 82 (T): CB 68.485 68.485 69.631 -1.146 RESID 82 (T): H 8.448 8.448 8.438 0.010 RESID 83 (V): N 131.564 131.564 124.433 7.131 RESID 83 (V): HA 3.784 3.784 4.593 -0.809 RESID 83 (V): C 174.167 174.167 174.497 -0.330 RESID 83 (V): CA 62.059 62.059 60.825 1.234 RESID 83 (V): CB 31.076 31.076 34.071 -2.994 RESID 83 (V): H 9.722 9.722 7.939 1.783 RESID 84 (K): N 125.930 125.930 123.029 2.901 RESID 84 (K): HA 4.851 4.851 4.735 0.116 RESID 84 (K): C 175.025 175.025 174.092 0.933 RESID 84 (K): CA 54.213 54.213 54.438 -0.225 RESID 84 (K): CB 35.076 35.076 35.796 -0.720 RESID 84 (K): H 8.541 8.541 9.037 -0.496 RESID 85 (M): N 119.366 119.366 120.408 -1.042 RESID 85 (M): HA 5.517 5.517 5.187 0.330 RESID 85 (M): C 175.698 175.698 174.978 0.720 RESID 85 (M): CA 54.256 54.256 55.045 -0.789 RESID 85 (M): CB 35.406 35.406 35.735 -0.329 RESID 85 (M): H 8.992 8.992 8.516 0.476 RESID 86 (E): N 125.741 125.741 125.171 0.570 RESID 86 (E): HA 4.654 4.654 4.555 0.099 RESID 86 (E): C 177.223 177.223 176.533 0.690 RESID 86 (E): CA 54.213 54.213 55.875 -1.662 RESID 86 (E): CB 31.578 31.578 30.685 0.893 RESID 86 (E): H 9.063 9.063 8.930 0.133 RESID 87 (G): N 117.720 117.720 113.553 4.167 RESID 87 (G): C 175.275 175.275 174.936 0.339 RESID 87 (G): CA 46.902 46.902 44.801 2.101 RESID 87 (G): H 9.300 9.300 9.218 0.082 RESID 88 (G): N 109.070 109.070 103.944 5.126 RESID 88 (G): C 172.863 172.863 173.136 -0.273 RESID 88 (G): CA 44.853 44.853 45.339 -0.485 RESID 88 (G): H 8.739 8.739 8.474 0.265 RESID 89 (K): N 120.150 120.150 118.254 1.896 RESID 89 (K): HA 5.113 5.113 5.062 0.051 RESID 89 (K): C 175.487 175.487 175.453 0.034 RESID 89 (K): CA 54.363 54.363 54.449 -0.086 RESID 89 (K): CB 33.753 33.753 34.870 -1.117 RESID 89 (K): H 7.853 7.853 7.483 0.370 RESID 90 (I): N 124.537 124.537 125.940 -1.403 RESID 90 (I): HA 4.489 4.489 4.436 0.053 RESID 90 (I): C 175.679 175.679 174.969 0.710 RESID 90 (I): CA 60.930 60.930 61.252 -0.322 RESID 90 (I): CB 38.367 38.367 37.452 0.915 RESID 90 (I): H 9.081 9.081 8.776 0.305 RESID 91 (V): N 124.871 124.871 129.246 -4.375 RESID 91 (V): HA 4.591 4.591 4.975 -0.384 RESID 91 (V): C 173.890 173.890 173.369 0.521 RESID 91 (V): CA 60.743 60.743 59.305 1.438 RESID 91 (V): CB 35.279 35.279 35.745 -0.466 RESID 91 (V): H 8.786 8.786 8.396 0.390 RESID 92 (A): N 129.590 129.590 130.987 -1.397 RESID 92 (A): HA 4.563 4.563 4.645 -0.082 RESID 92 (A): C 173.855 173.855 175.244 -1.389 RESID 92 (A): CA 49.864 49.864 49.789 0.075 RESID 92 (A): CB 21.948 21.948 22.042 -0.094 RESID 92 (A): H 9.228 9.228 9.038 0.190 RESID 93 (D): N 121.654 121.654 122.144 -0.490 RESID 93 (D): HA 5.342 5.342 4.766 0.576 RESID 93 (D): C 173.521 173.521 174.644 -1.123 RESID 93 (D): CA 53.658 53.658 53.782 -0.124 RESID 93 (D): CB 44.462 44.462 42.143 2.319 RESID 93 (D): H 8.326 8.326 7.672 0.654 RESID 94 (F): N 122.296 122.296 123.463 -1.167 RESID 94 (F): HA 5.024 5.024 4.829 0.195 RESID 94 (F): CA 53.952 53.952 55.518 -1.566 RESID 94 (F): CB 38.958 38.958 42.401 -3.443 RESID 94 (F): H 8.776 8.776 7.859 0.917 RESID 95 (P): HA 4.396 4.396 4.566 -0.170 RESID 95 (P): C 177.375 177.375 176.753 0.622 RESID 95 (P): CA 64.386 64.386 63.467 0.919 RESID 95 (P): CB 30.432 30.432 31.695 -1.263 RESID 96 (N): N 120.924 120.924 118.966 1.958 RESID 96 (N): HA 4.619 4.619 4.449 0.170 RESID 96 (N): C 174.189 174.189 173.248 0.941 RESID 96 (N): CA 53.442 53.442 54.376 -0.934 RESID 96 (N): CB 38.069 38.069 37.604 0.465 RESID 96 (N): H 9.183 9.183 9.020 0.163 RESID 97 (Y): N 120.943 120.943 118.398 2.545 RESID 97 (Y): HA 4.804 4.804 5.593 -0.789 RESID 97 (Y): C 172.713 172.713 173.559 -0.846 RESID 97 (Y): CA 59.314 59.314 57.233 2.081 RESID 97 (Y): CB 40.512 40.512 41.913 -1.401 RESID 97 (Y): H 8.066 8.066 7.451 0.615 RESID 98 (H): N 128.370 128.370 127.457 0.913 RESID 98 (H): HA 5.466 5.466 5.132 0.334 RESID 98 (H): C 172.821 172.821 173.227 -0.406 RESID 98 (H): CA 54.311 54.311 54.962 -0.651 RESID 98 (H): CB 31.053 31.053 32.178 -1.125 RESID 98 (H): H 8.786 8.786 8.749 0.037 RESID 99 (H): N 130.146 130.146 129.441 0.705 RESID 99 (H): HA 5.689 5.689 5.652 0.037 RESID 99 (H): C 173.405 173.405 174.007 -0.602 RESID 99 (H): CA 55.101 55.101 54.188 0.913 RESID 99 (H): CB 34.888 34.888 31.798 3.090 RESID 99 (H): H 8.963 8.963 8.338 0.625 RESID 100 (T): N 117.843 117.843 119.485 -1.642 RESID 100 (T): HA 5.597 5.597 5.437 0.160 RESID 100 (T): C 172.563 172.563 172.660 -0.097 RESID 100 (T): CA 57.863 57.863 59.673 -1.810 RESID 100 (T): CB 71.830 71.830 71.682 0.148 RESID 100 (T): H 8.871 8.871 8.650 0.221 RESID 101 (A): N 121.591 121.591 126.745 -5.154 RESID 101 (A): HA 5.318 5.318 5.221 0.097 RESID 101 (A): C 175.540 175.540 175.478 0.062 RESID 101 (A): CA 50.320 50.320 50.179 0.141 RESID 101 (A): CB 22.819 22.819 22.049 0.770 RESID 101 (A): H 8.825 8.825 9.016 -0.191 RESID 102 (E): N 118.491 118.491 120.500 -2.009 RESID 102 (E): HA 5.194 5.194 4.902 0.292 RESID 102 (E): C 172.497 172.497 174.044 -1.547 RESID 102 (E): CA 53.879 53.879 54.800 -0.921 RESID 102 (E): H 8.785 8.785 8.096 0.689 RESID 103 (I): N 121.813 121.813 120.089 1.724 RESID 103 (I): HA 5.129 5.129 4.982 0.147 RESID 103 (I): C 177.119 177.119 175.689 1.430 RESID 103 (I): CA 56.631 56.631 59.320 -2.689 RESID 103 (I): CB 34.564 34.564 37.081 -2.517 RESID 103 (I): H 8.442 8.442 8.468 -0.026 RESID 104 (S): N 122.295 122.295 122.332 -0.037 RESID 104 (S): HA 4.783 4.783 4.604 0.179 RESID 104 (S): CA 55.521 55.521 57.085 -1.564 RESID 104 (S): CB 63.426 63.426 63.912 -0.486 RESID 104 (S): H 9.119 9.119 8.956 0.163 RESID 105 (G): C 175.730 175.730 174.801 0.929 RESID 105 (G): CA 46.925 46.925 45.229 1.696 RESID 106 (G): N 105.123 105.123 105.103 0.020 RESID 106 (G): C 173.229 173.229 173.559 -0.330 RESID 106 (G): CA 44.771 44.771 44.909 -0.138 RESID 106 (G): H 8.476 8.476 8.383 0.093 RESID 107 (K): N 119.187 119.187 118.450 0.737 RESID 107 (K): HA 4.856 4.856 4.869 -0.013 RESID 107 (K): C 174.072 174.072 174.275 -0.203 RESID 107 (K): CA 54.240 54.240 54.873 -0.632 RESID 107 (K): CB 34.508 34.508 36.179 -1.671 RESID 107 (K): H 7.639 7.639 7.299 0.340 RESID 108 (L): N 122.725 122.725 124.435 -1.710 RESID 108 (L): HA 4.793 4.793 4.993 -0.200 RESID 108 (L): C 174.906 174.906 174.588 0.318 RESID 108 (L): CA 54.275 54.275 53.471 0.804 RESID 108 (L): CB 42.801 42.801 42.776 0.025 RESID 108 (L): H 8.481 8.481 8.789 -0.308 RESID 109 (V): N 130.844 130.844 127.988 2.856 RESID 109 (V): HA 4.953 4.953 5.002 -0.049 RESID 109 (V): C 176.004 176.004 173.864 2.140 RESID 109 (V): CA 61.541 61.541 59.733 1.808 RESID 109 (V): CB 32.721 32.721 34.908 -2.187 RESID 109 (V): H 9.391 9.391 8.692 0.699 RESID 110 (E): N 130.618 130.618 129.546 1.072 RESID 110 (E): HA 5.393 5.393 5.169 0.224 RESID 110 (E): C 175.537 175.537 175.427 0.110 RESID 110 (E): CA 53.476 53.476 54.712 -1.236 RESID 110 (E): H 9.386 9.386 8.811 0.575 RESID 111 (I): N 126.952 126.952 126.177 0.775 RESID 111 (I): HA 4.910 4.910 4.654 0.256 RESID 111 (I): C 175.156 175.156 174.842 0.314 RESID 111 (I): CA 59.562 59.562 60.200 -0.638 RESID 111 (I): CB 39.029 39.029 39.994 -0.965 RESID 111 (I): H 8.912 8.912 8.889 0.023 RESID 112 (S): N 125.389 125.389 124.697 0.692 RESID 112 (S): HA 5.524 5.524 5.377 0.147 RESID 112 (S): C 172.120 172.120 173.908 -1.788 RESID 112 (S): CA 55.756 55.756 56.635 -0.879 RESID 112 (S): CB 64.025 64.025 64.114 -0.089 RESID 112 (S): H 9.495 9.495 9.170 0.325 RESID 113 (T): N 119.329 119.329 122.736 -3.407 RESID 113 (T): HA 5.633 5.633 5.068 0.565 RESID 113 (T): C 174.911 174.911 173.919 0.992 RESID 113 (T): CA 60.362 60.362 61.833 -1.471 RESID 113 (T): CB 70.377 70.377 69.819 0.558 RESID 113 (T): H 9.274 9.274 8.893 0.381 RESID 114 (S): N 121.027 121.027 120.341 0.686 RESID 114 (S): HA 4.479 4.479 5.203 -0.724 RESID 114 (S): C 174.507 174.507 173.908 0.599 RESID 114 (S): CA 57.423 57.423 57.709 -0.286 RESID 114 (S): CB 64.798 64.798 64.384 0.414 RESID 114 (S): H 8.657 8.657 8.790 -0.133 RESID 115 (S): N 122.405 122.405 123.525 -1.120 RESID 115 (S): HA 4.092 4.092 4.222 -0.130 RESID 115 (S): C 174.387 174.387 174.291 0.096 RESID 115 (S): CA 58.417 58.417 59.341 -0.924 RESID 115 (S): CB 61.860 61.860 61.663 0.197 RESID 115 (S): H 9.265 9.265 9.181 0.084 RESID 116 (G): N 103.741 103.741 103.383 0.358 RESID 116 (G): C 173.618 173.618 174.349 -0.731 RESID 116 (G): CA 44.584 44.584 44.714 -0.130 RESID 116 (G): H 8.730 8.730 8.384 0.346 RESID 117 (V): N 123.819 123.819 124.285 -0.466 RESID 117 (V): HA 4.242 4.242 4.055 0.187 RESID 117 (V): C 173.712 173.712 174.974 -1.262 RESID 117 (V): CA 61.946 61.946 62.503 -0.557 RESID 117 (V): CB 32.244 32.244 32.587 -0.343 RESID 117 (V): H 8.177 8.177 7.677 0.500 RESID 118 (V): N 127.074 127.074 128.721 -1.647 RESID 118 (V): HA 4.519 4.519 4.102 0.417 RESID 118 (V): C 174.793 174.793 174.847 -0.054 RESID 118 (V): CA 61.227 61.227 61.444 -0.217 RESID 118 (V): CB 32.503 32.503 31.422 1.081 RESID 118 (V): H 8.441 8.441 8.562 -0.121 RESID 119 (Y): N 131.178 131.178 130.683 0.495 RESID 119 (Y): HA 5.095 5.095 4.820 0.275 RESID 119 (Y): C 173.029 173.029 173.784 -0.755 RESID 119 (Y): CA 54.862 54.862 56.219 -1.357 RESID 119 (Y): CB 40.213 40.213 40.925 -0.712 RESID 119 (Y): H 9.315 9.315 8.887 0.428 RESID 120 (K): N 126.654 126.654 126.903 -0.249 RESID 120 (K): HA 4.922 4.922 5.148 -0.226 RESID 120 (K): C 173.813 173.813 174.362 -0.549 RESID 120 (K): CA 53.685 53.685 54.167 -0.482 RESID 120 (K): CB 36.014 36.014 36.264 -0.250 RESID 120 (K): H 7.342 7.342 8.035 -0.693 RESID 121 (R): N 124.124 124.124 122.623 1.501 RESID 121 (R): HA 4.798 4.798 4.817 -0.019 RESID 121 (R): C 174.874 174.874 174.838 0.036 RESID 121 (R): CB 34.257 34.257 32.713 1.544 RESID 121 (R): H 9.087 9.087 8.815 0.272 RESID 122 (T): N 122.859 122.859 122.201 0.658 RESID 122 (T): HA 5.224 5.224 5.283 -0.059 RESID 122 (T): C 174.321 174.321 173.967 0.354 RESID 122 (T): CA 62.177 62.177 61.306 0.871 RESID 122 (T): CB 69.459 69.459 70.488 -1.029 RESID 122 (T): H 9.358 9.358 8.786 0.572 RESID 123 (S): N 123.389 123.389 122.209 1.180 RESID 123 (S): HA 5.196 5.196 5.495 -0.299 RESID 123 (S): C 172.464 172.464 173.379 -0.915 RESID 123 (S): CA 57.571 57.571 57.234 0.337 RESID 123 (S): CB 65.697 65.697 66.499 -0.802 RESID 123 (S): H 9.749 9.749 9.286 0.463 RESID 124 (K): N 125.058 125.058 122.437 2.621 RESID 124 (K): HA 4.681 4.681 4.635 0.046 RESID 124 (K): C 175.141 175.141 175.591 -0.450 RESID 124 (K): CA 54.444 54.444 55.116 -0.672 RESID 124 (K): CB 33.492 33.492 34.046 -0.554 RESID 124 (K): H 8.808 8.808 8.584 0.224 RESID 125 (K): N 126.114 126.114 122.703 3.411 RESID 125 (K): HA 4.367 4.367 4.486 -0.119 RESID 125 (K): C 176.828 176.828 175.559 1.269 RESID 125 (K): CA 56.752 56.752 55.130 1.621 RESID 125 (K): CB 32.912 32.912 32.724 0.188 RESID 125 (K): H 9.215 9.215 8.498 0.717 RESID 126 (I): N 125.207 125.207 123.533 1.674 RESID 126 (I): HA 4.302 4.302 4.517 -0.215 RESID 126 (I): C 175.240 175.240 173.610 1.630 RESID 126 (I): CA 60.067 60.067 59.738 0.329 RESID 126 (I): CB 38.611 38.611 41.848 -3.237 RESID 126 (I): H 8.777 8.777 8.649 0.128 N HA C CA CB H RESID 3 (T): 4.490 -0.430 -0.758 -0.161 0.198 -0.154 RESID 4 (G): 1.602 ----- -2.779 -0.219 ----- 0.211 RESID 5 (K): 0.119 -0.066 -0.595 -0.277 -0.237 -0.060 RESID 6 (Y): -0.204 -0.082 -0.775 -1.284 -1.244 0.638 RESID 7 (E): 0.580 -0.148 -0.793 0.065 -0.510 0.437 RESID 8 (F): 0.941 0.358 -1.867 -0.883 1.654 -0.613 RESID 9 (E): 2.903 -0.303 -1.706 -0.666 0.527 0.293 RESID 10 (S): -2.398 -0.672 -0.821 0.396 -1.688 -0.177 RESID 11 (D): -0.558 0.135 0.023 -1.495 ----- 0.230 RESID 12 (E): -2.634 0.134 -0.909 ----- 0.502 -0.207 RESID 13 (N): -2.448 0.232 -0.022 -1.022 -0.063 -0.073 RESID 14 (Y): -2.813 -0.302 -0.009 -0.687 0.317 0.886 RESID 15 (D): -2.276 -0.246 0.079 -1.192 0.389 -0.789 RESID 16 (D): -2.114 -0.020 0.418 -0.616 -1.071 0.289 RESID 17 (F): -0.632 0.004 -0.480 0.591 0.629 -0.340 RESID 18 (V): -6.009 0.332 0.712 -1.935 -1.638 -0.354 RESID 19 (K): 1.627 0.018 0.921 -0.240 -0.137 -0.830 RESID 20 (K): 1.242 -0.077 0.468 -0.864 -1.892 0.299 RESID 21 (I): -3.038 0.237 0.000 -0.386 -1.264 -0.204 RESID 22 (G): 0.014 ----- 0.167 0.972 ----- -0.157 RESID 23 (L): -2.375 -0.297 ----- 0.301 -0.134 -0.515 RESID 24 (P): ----- 0.043 0.131 -0.614 -0.412 ----- RESID 25 (A): -4.005 -0.013 0.025 0.107 -0.249 -0.072 RESID 26 (D): -2.557 -0.002 1.039 -1.127 -1.965 0.213 RESID 27 (K): 4.254 -0.216 -0.785 1.298 -1.249 -0.159 RESID 28 (I): -2.493 -0.224 1.955 -0.970 -1.021 -0.645 RESID 29 (E): -0.624 0.133 -0.204 -0.847 -1.134 -0.373 RESID 30 (M): -1.446 -0.282 0.616 1.104 -0.020 -0.000 RESID 31 (G): -2.677 ----- -1.154 0.841 ----- -0.687 RESID 32 (R): 2.318 -1.092 0.534 1.961 -1.980 -0.770 RESID 33 (N): 11.622 0.070 0.130 -0.632 -0.864 0.628 RESID 34 (C): -1.462 -0.285 0.596 -1.330 -2.598 -0.153 RESID 35 (K): 4.964 0.009 0.265 -0.145 -1.052 0.208 RESID 36 (I): 1.165 -0.548 1.052 3.434 1.865 -0.572 RESID 37 (V): 2.232 0.129 -0.838 -0.293 0.808 -0.372 RESID 38 (T): 1.843 0.063 -0.063 -0.126 1.257 0.045 RESID 39 (E): -2.146 0.490 -0.594 -1.567 1.630 1.219 RESID 40 (V): -1.341 -0.390 0.816 0.151 0.671 0.219 RESID 41 (V): -1.295 -0.215 -0.690 1.772 0.534 0.727 RESID 42 (Q): 2.530 0.329 -0.478 -3.228 0.655 -0.407 RESID 43 (N): -1.583 -0.036 0.391 -1.502 -0.677 0.891 RESID 44 (G): 0.435 ----- -0.905 0.497 ----- 0.043 RESID 45 (N): 2.413 0.207 0.903 -0.179 -1.951 0.670 RESID 46 (D): -0.404 0.097 0.354 0.509 -0.427 0.472 RESID 47 (F): -4.710 0.037 1.523 0.804 2.381 0.776 RESID 48 (T): 0.014 0.145 -1.362 1.151 0.902 0.482 RESID 49 (W): 3.553 -0.045 0.923 0.866 0.720 0.331 RESID 50 (T): 7.472 1.158 0.152 -0.773 0.755 1.253 RESID 51 (Q): -1.125 -0.026 0.566 2.191 -1.836 0.296 RESID 52 (H): -2.216 0.157 0.744 -1.248 -2.079 0.693 RESID 53 (F): 3.777 -0.354 ----- 2.425 -0.922 -0.090 RESID 54 (P): ----- -0.037 0.756 -0.012 -0.302 ----- RESID 55 (G): 0.708 ----- 1.027 0.124 ----- 0.386 RESID 56 (G): 0.150 ----- 1.072 -0.344 ----- 0.542 RESID 57 (R): 4.999 -0.017 1.025 -0.294 0.676 0.058 RESID 58 (T): 5.778 0.471 -0.473 1.419 -0.727 0.520 RESID 59 (T): 3.701 -0.131 -0.145 0.297 -0.524 0.490 RESID 60 (T): 0.593 0.008 -1.158 -0.277 0.156 0.379 RESID 61 (N): -2.612 0.276 -0.296 -0.557 1.493 -0.319 RESID 62 (S): 0.368 0.608 -0.793 -0.366 0.422 0.142 RESID 63 (F): -3.053 -0.010 -1.274 -1.034 -2.033 0.214 RESID 64 (T): 1.298 0.626 0.573 -0.926 1.178 1.175 RESID 65 (I): 0.218 0.252 -0.961 -2.473 -1.085 0.123 RESID 66 (D): -6.876 -0.129 0.453 1.221 -2.058 0.025 RESID 67 (K): 2.546 0.209 0.694 -0.538 -1.569 0.472 RESID 68 (E): 4.517 -0.198 -0.074 1.681 ----- 0.108 RESID 69 (A): 0.568 0.291 0.409 -0.368 -0.518 -0.228 RESID 70 (D): -1.470 0.112 0.451 0.104 -0.607 -0.368 RESID 71 (M): 2.298 -0.258 0.438 0.317 2.335 0.132 RESID 72 (E): -1.188 0.239 0.867 -1.239 0.402 0.304 RESID 73 (T): -5.963 -0.118 1.800 -0.849 -1.056 -0.066 RESID 74 (M): -1.542 0.372 0.191 1.653 ----- -0.408 RESID 75 (G): -0.110 ----- -0.807 -1.167 ----- 0.523 RESID 76 (G): 0.061 ----- -0.644 0.052 ----- 0.177 RESID 77 (R): 0.050 -0.135 0.662 0.191 -0.353 -0.596 RESID 78 (K): 1.396 0.205 0.812 -0.521 -0.802 0.115 RESID 79 (F): -1.839 -0.063 -1.720 -0.731 -1.093 0.195 RESID 80 (K): 0.324 0.113 0.969 -0.503 0.351 -0.030 RESID 81 (A): -4.618 0.128 0.365 -0.199 0.477 -0.319 RESID 82 (T): 1.448 -0.632 -1.632 0.032 -1.146 0.010 RESID 83 (V): 7.131 -0.809 -0.330 1.234 -2.994 1.783 RESID 84 (K): 2.901 0.116 0.933 -0.225 -0.720 -0.496 RESID 85 (M): -1.042 0.330 0.720 -0.789 -0.329 0.476 RESID 86 (E): 0.570 0.099 0.690 -1.662 0.893 0.133 RESID 87 (G): 4.167 ----- 0.339 2.101 ----- 0.082 RESID 88 (G): 5.126 ----- -0.273 -0.485 ----- 0.265 RESID 89 (K): 1.896 0.051 0.034 -0.086 -1.117 0.370 RESID 90 (I): -1.403 0.053 0.710 -0.322 0.915 0.305 RESID 91 (V): -4.375 -0.384 0.521 1.438 -0.466 0.390 RESID 92 (A): -1.397 -0.082 -1.389 0.075 -0.094 0.190 RESID 93 (D): -0.490 0.576 -1.123 -0.124 2.319 0.654 RESID 94 (F): -1.167 0.195 ----- -1.566 -3.443 0.917 RESID 95 (P): ----- -0.170 0.622 0.919 -1.263 ----- RESID 96 (N): 1.958 0.170 0.941 -0.934 0.465 0.163 RESID 97 (Y): 2.545 -0.789 -0.846 2.081 -1.401 0.615 RESID 98 (H): 0.913 0.334 -0.406 -0.651 -1.125 0.037 RESID 99 (H): 0.705 0.037 -0.602 0.913 3.090 0.625 RESID 100 (T): -1.642 0.160 -0.097 -1.810 0.148 0.221 RESID 101 (A): -5.154 0.097 0.062 0.141 0.770 -0.191 RESID 102 (E): -2.009 0.292 -1.547 -0.921 ----- 0.689 RESID 103 (I): 1.724 0.147 1.430 -2.689 -2.517 -0.026 RESID 104 (S): -0.037 0.179 ----- -1.564 -0.486 0.163 RESID 105 (G): ----- ----- 0.929 1.696 ----- ----- RESID 106 (G): 0.020 ----- -0.330 -0.138 ----- 0.093 RESID 107 (K): 0.737 -0.013 -0.203 -0.632 -1.671 0.340 RESID 108 (L): -1.710 -0.200 0.318 0.804 0.025 -0.308 RESID 109 (V): 2.856 -0.049 2.140 1.808 -2.187 0.699 RESID 110 (E): 1.072 0.224 0.110 -1.236 ----- 0.575 RESID 111 (I): 0.775 0.256 0.314 -0.638 -0.965 0.023 RESID 112 (S): 0.692 0.147 -1.788 -0.879 -0.089 0.325 RESID 113 (T): -3.407 0.565 0.992 -1.471 0.558 0.381 RESID 114 (S): 0.686 -0.724 0.599 -0.286 0.414 -0.133 RESID 115 (S): -1.120 -0.130 0.096 -0.924 0.197 0.084 RESID 116 (G): 0.358 ----- -0.731 -0.130 ----- 0.346 RESID 117 (V): -0.466 0.187 -1.262 -0.557 -0.343 0.500 RESID 118 (V): -1.647 0.417 -0.054 -0.217 1.081 -0.121 RESID 119 (Y): 0.495 0.275 -0.755 -1.357 -0.712 0.428 RESID 120 (K): -0.249 -0.226 -0.549 -0.482 -0.250 -0.693 RESID 121 (R): 1.501 -0.019 0.036 ----- 1.544 0.272 RESID 122 (T): 0.658 -0.059 0.354 0.871 -1.029 0.572 RESID 123 (S): 1.180 -0.299 -0.915 0.337 -0.802 0.463 RESID 124 (K): 2.621 0.046 -0.450 -0.672 -0.554 0.224 RESID 125 (K): 3.411 -0.119 1.269 1.621 0.188 0.717 RESID 126 (I): 1.674 -0.215 1.630 0.329 -3.237 0.128 DATA CS_STAT_INFO N RMS: 2.864 ppm Count: 121 Average Difference: -0.186 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 138 Average Difference: -0.040 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 121 Average Difference: -0.030 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 123 Average Difference: 0.143 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 107 Average Difference: 0.312 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 121 Average Difference: -0.170 +/- 0.459 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 119.822 -5.401 RESID 2 (F): HA 4.205 4.205 4.959 -0.754 RESID 2 (F): C 177.675 177.675 176.479 1.196 RESID 2 (F): CA 59.748 59.748 57.739 2.010 RESID 2 (F): CB 41.014 41.014 40.349 0.665 RESID 2 (F): H 9.501 9.501 8.720 0.781 RESID 3 (T): N 118.304 118.304 117.358 0.946 RESID 3 (T): HA 4.021 4.021 4.379 -0.358 RESID 3 (T): C 173.811 173.811 175.024 -1.213 RESID 3 (T): CA 63.646 63.646 63.929 -0.283 RESID 3 (T): CB 69.230 69.230 68.800 0.430 RESID 3 (T): H 7.721 7.721 7.975 -0.254 RESID 4 (G): N 113.320 113.320 112.413 0.907 RESID 4 (G): C 169.382 169.382 171.778 -2.396 RESID 4 (G): CA 44.343 44.343 44.665 -0.322 RESID 4 (G): H 8.881 8.881 8.364 0.517 RESID 5 (K): N 120.330 120.330 120.227 0.103 RESID 5 (K): HA 5.255 5.255 5.225 0.030 RESID 5 (K): C 174.306 174.306 174.730 -0.424 RESID 5 (K): CA 54.232 54.232 54.205 0.027 RESID 5 (K): CB 35.137 35.137 35.417 -0.280 RESID 5 (K): H 7.914 7.914 8.260 -0.346 RESID 6 (Y): N 122.260 122.260 121.961 0.299 RESID 6 (Y): HA 5.617 5.617 5.747 -0.130 RESID 6 (Y): C 174.519 174.519 175.684 -1.165 RESID 6 (Y): CA 55.158 55.158 56.199 -1.041 RESID 6 (Y): CB 41.637 41.637 42.450 -0.813 RESID 6 (Y): H 9.736 9.736 8.749 0.987 RESID 7 (E): N 122.025 122.025 120.819 1.206 RESID 7 (E): HA 5.096 5.096 5.121 -0.025 RESID 7 (E): C 174.888 174.888 175.505 -0.617 RESID 7 (E): CA 53.988 53.988 53.984 0.004 RESID 7 (E): CB 33.716 33.716 34.450 -0.735 RESID 7 (E): H 9.461 9.461 8.487 0.974 RESID 8 (F): N 126.529 126.529 123.205 3.324 RESID 8 (F): HA 4.599 4.599 4.364 0.235 RESID 8 (F): C 172.999 172.999 175.021 -2.022 RESID 8 (F): CA 59.847 59.847 59.747 0.100 RESID 8 (F): CB 40.687 40.687 39.690 0.997 RESID 8 (F): H 7.986 7.986 8.868 -0.882 RESID 9 (E): N 129.046 129.046 127.002 2.044 RESID 9 (E): HA 4.306 4.306 4.314 -0.008 RESID 9 (E): C 174.528 174.528 175.318 -0.790 RESID 9 (E): CA 56.545 56.545 56.411 0.134 RESID 9 (E): CB 32.798 32.798 32.348 0.450 RESID 9 (E): H 9.151 9.151 8.195 0.956 RESID 10 (S): N 111.041 111.041 113.383 -2.342 RESID 10 (S): HA 4.258 4.258 4.594 -0.336 RESID 10 (S): C 171.216 171.216 172.067 -0.851 RESID 10 (S): CA 57.930 57.930 57.533 0.397 RESID 10 (S): CB 64.720 64.720 66.305 -1.585 RESID 10 (S): H 7.612 7.612 7.829 -0.217 RESID 11 (D): N 118.058 118.058 119.208 -1.150 RESID 11 (D): HA 5.500 5.500 5.261 0.239 RESID 11 (D): C 174.845 174.845 174.749 0.096 RESID 11 (D): CA 51.633 51.633 53.333 -1.700 RESID 11 (D): H 8.632 8.632 8.413 0.219 RESID 12 (E): N 117.523 117.523 120.805 -3.282 RESID 12 (E): HA 4.782 4.782 4.660 0.122 RESID 12 (E): C 175.293 175.293 175.924 -0.631 RESID 12 (E): CB 33.450 33.450 33.264 0.186 RESID 12 (E): H 8.562 8.562 9.069 -0.507 RESID 13 (N): N 118.877 118.877 121.898 -3.021 RESID 13 (N): HA 4.742 4.742 4.561 0.181 RESID 13 (N): C 175.303 175.303 174.916 0.387 RESID 13 (N): CA 53.373 53.373 54.126 -0.752 RESID 13 (N): CB 37.207 37.207 37.840 -0.633 RESID 13 (N): H 9.110 9.110 9.170 -0.060 RESID 14 (Y): N 118.061 118.061 120.621 -2.560 RESID 14 (Y): HA 4.015 4.015 4.404 -0.389 RESID 14 (Y): C 176.581 176.581 176.453 0.128 RESID 14 (Y): CA 62.797 62.797 62.275 0.522 RESID 14 (Y): CB 38.998 38.998 38.839 0.160 RESID 14 (Y): H 8.731 8.731 8.372 0.359 RESID 15 (D): N 115.317 115.317 118.698 -3.381 RESID 15 (D): HA 4.112 4.112 4.423 -0.311 RESID 15 (D): C 178.333 178.333 178.298 0.035 RESID 15 (D): CA 57.819 57.819 58.969 -1.150 RESID 15 (D): CB 40.410 40.410 40.083 0.327 RESID 15 (D): H 8.316 8.316 8.940 -0.624 RESID 16 (D): N 117.774 117.774 119.197 -1.423 RESID 16 (D): HA 4.392 4.392 4.423 -0.031 RESID 16 (D): C 178.597 178.597 178.103 0.494 RESID 16 (D): CA 56.348 56.348 57.190 -0.842 RESID 16 (D): CB 39.883 39.883 41.026 -1.143 RESID 16 (D): H 8.449 8.449 8.472 -0.023 RESID 17 (F): N 120.363 120.363 120.670 -0.307 RESID 17 (F): HA 4.068 4.068 4.123 -0.055 RESID 17 (F): C 176.755 176.755 177.441 -0.686 RESID 17 (F): CA 61.840 61.840 61.049 0.791 RESID 17 (F): CB 39.794 39.794 39.051 0.743 RESID 17 (F): H 7.931 7.931 7.499 0.432 RESID 18 (V): N 110.180 110.180 116.823 -6.643 RESID 18 (V): HA 3.595 3.595 3.410 0.185 RESID 18 (V): C 178.434 178.434 177.745 0.689 RESID 18 (V): CA 64.697 64.697 66.676 -1.979 RESID 18 (V): CB 29.602 29.602 31.355 -1.753 RESID 18 (V): H 8.294 8.294 8.323 -0.029 RESID 19 (K): N 119.749 119.749 117.713 2.036 RESID 19 (K): HA 4.108 4.108 4.085 0.023 RESID 19 (K): C 179.796 179.796 178.735 1.061 RESID 19 (K): CA 58.320 58.320 58.094 0.226 RESID 19 (K): CB 31.918 31.918 31.812 0.106 RESID 19 (K): H 7.382 7.382 8.210 -0.828 RESID 20 (K): N 121.187 121.187 119.188 1.999 RESID 20 (K): HA 4.071 4.071 4.103 -0.032 RESID 20 (K): C 179.071 179.071 178.932 0.139 RESID 20 (K): CA 57.347 57.347 57.922 -0.575 RESID 20 (K): CB 30.633 30.633 32.753 -2.120 RESID 20 (K): H 7.718 7.718 7.257 0.461 RESID 21 (I): N 109.363 109.363 111.664 -2.301 RESID 21 (I): HA 4.212 4.212 3.850 0.362 RESID 21 (I): C 176.366 176.366 176.093 0.273 RESID 21 (I): CA 61.610 61.610 61.779 -0.169 RESID 21 (I): CB 36.968 36.968 37.586 -0.618 RESID 21 (I): H 7.591 7.591 7.620 -0.029 RESID 22 (G): N 107.961 107.961 108.353 -0.392 RESID 22 (G): C 174.877 174.877 174.715 0.162 RESID 22 (G): CA 45.510 45.510 44.963 0.547 RESID 22 (G): H 7.260 7.260 7.328 -0.068 RESID 23 (L): N 120.597 120.597 122.475 -1.878 RESID 23 (L): HA 4.207 4.207 4.505 -0.298 RESID 23 (L): CA 52.923 52.923 52.504 0.419 RESID 23 (L): CB 42.241 42.241 42.751 -0.510 RESID 23 (L): H 7.314 7.314 7.911 -0.597 RESID 24 (P): HA 4.537 4.537 4.463 0.074 RESID 24 (P): C 177.702 177.702 177.207 0.495 RESID 24 (P): CA 61.891 61.891 62.398 -0.507 RESID 24 (P): CB 32.260 32.260 32.685 -0.425 RESID 25 (A): N 123.142 123.142 127.484 -4.342 RESID 25 (A): HA 3.935 3.935 4.009 -0.074 RESID 25 (A): C 179.461 179.461 179.199 0.262 RESID 25 (A): CA 55.314 55.314 55.473 -0.159 RESID 25 (A): CB 18.220 18.220 18.400 -0.180 RESID 25 (A): H 8.738 8.738 8.719 0.019 RESID 26 (D): N 115.440 115.440 117.839 -2.399 RESID 26 (D): HA 4.379 4.379 4.367 0.012 RESID 26 (D): C 179.291 179.291 178.635 0.656 RESID 26 (D): CA 56.015 56.015 57.315 -1.300 RESID 26 (D): CB 38.136 38.136 40.091 -1.955 RESID 26 (D): H 8.971 8.971 8.806 0.165 RESID 27 (K): N 122.292 122.292 118.836 3.456 RESID 27 (K): HA 4.160 4.160 4.358 -0.198 RESID 27 (K): C 177.758 177.758 178.682 -0.924 RESID 27 (K): CA 58.022 58.022 57.127 0.895 RESID 27 (K): CB 31.334 31.334 32.539 -1.205 RESID 27 (K): H 7.434 7.434 7.636 -0.202 RESID 28 (I): N 119.737 119.737 122.001 -2.264 RESID 28 (I): HA 3.586 3.586 3.830 -0.244 RESID 28 (I): C 180.386 180.386 176.807 3.579 RESID 28 (I): CA 65.027 65.027 65.549 -0.522 RESID 28 (I): CB 37.002 37.002 38.180 -1.178 RESID 28 (I): H 8.016 8.016 8.535 -0.519 RESID 29 (E): N 117.216 117.216 115.829 1.387 RESID 29 (E): HA 4.294 4.294 4.156 0.138 RESID 29 (E): C 179.024 179.024 179.069 -0.045 RESID 29 (E): CA 58.139 58.139 58.061 0.078 RESID 29 (E): CB 28.028 28.028 29.857 -1.829 RESID 29 (E): H 7.755 7.755 8.025 -0.270 RESID 30 (M): N 119.183 119.183 119.869 -0.686 RESID 30 (M): HA 4.194 4.194 4.440 -0.246 RESID 30 (M): C 177.683 177.683 177.581 0.102 RESID 30 (M): CA 58.150 58.150 57.125 1.025 RESID 30 (M): CB 33.162 33.162 33.070 0.092 RESID 30 (M): H 7.659 7.659 7.606 0.053 RESID 31 (G): N 102.603 102.603 105.847 -3.244 RESID 31 (G): C 172.264 172.264 172.658 -0.394 RESID 31 (G): CA 45.433 45.433 44.674 0.759 RESID 31 (G): H 7.839 7.839 8.285 -0.446 RESID 32 (R): N 121.453 121.453 119.726 1.727 RESID 32 (R): HA 3.072 3.072 4.421 -1.349 RESID 32 (R): C 175.932 175.932 175.365 0.567 RESID 32 (R): CA 56.894 56.894 55.042 1.852 RESID 32 (R): CB 29.004 29.004 31.748 -2.744 RESID 32 (R): H 6.954 6.954 7.241 -0.287 RESID 33 (N): N 127.905 127.905 117.262 10.643 RESID 33 (N): HA 4.066 4.066 4.329 -0.263 RESID 33 (N): C 173.939 173.939 174.011 -0.072 RESID 33 (N): CA 53.539 53.539 54.537 -0.998 RESID 33 (N): CB 37.017 37.017 38.315 -1.298 RESID 33 (N): H 8.990 8.990 8.526 0.464 RESID 34 (C): N 116.649 116.649 114.886 1.763 RESID 34 (C): HA 4.018 4.018 4.716 -0.698 RESID 34 (C): C 175.384 175.384 174.672 0.712 RESID 34 (C): CA 57.216 57.216 56.186 1.030 RESID 34 (C): CB 27.200 27.200 30.728 -3.528 RESID 34 (C): H 7.443 7.443 7.480 -0.037 RESID 35 (K): N 130.727 130.727 121.466 9.261 RESID 35 (K): HA 4.296 4.296 4.555 -0.259 RESID 35 (K): C 175.272 175.272 175.329 -0.057 RESID 35 (K): CA 55.577 55.577 55.532 0.045 RESID 35 (K): CB 29.487 29.487 31.342 -1.855 RESID 35 (K): H 8.691 8.691 8.364 0.327 RESID 36 (I): N 125.658 125.658 125.308 0.350 RESID 36 (I): HA 4.010 4.010 4.659 -0.649 RESID 36 (I): C 177.115 177.115 175.894 1.221 RESID 36 (I): CA 62.608 62.608 58.628 3.980 RESID 36 (I): CB 39.739 39.739 37.754 1.985 RESID 36 (I): H 7.658 7.658 7.943 -0.285 RESID 37 (V): N 130.730 130.730 129.577 1.153 RESID 37 (V): HA 5.105 5.105 5.171 -0.066 RESID 37 (V): C 175.295 175.295 176.105 -0.810 RESID 37 (V): CA 60.845 60.845 61.074 -0.229 RESID 37 (V): CB 33.716 33.716 33.577 0.139 RESID 37 (V): H 7.909 7.909 8.260 -0.351 RESID 38 (T): N 127.066 127.066 125.064 2.002 RESID 38 (T): HA 5.405 5.405 5.397 0.008 RESID 38 (T): C 174.035 174.035 174.110 -0.075 RESID 38 (T): CA 61.303 61.303 61.387 -0.084 RESID 38 (T): CB 70.474 70.474 69.389 1.085 RESID 38 (T): H 9.393 9.393 8.989 0.404 RESID 39 (E): N 126.804 126.804 128.862 -2.058 RESID 39 (E): HA 5.216 5.216 4.707 0.509 RESID 39 (E): C 174.379 174.379 174.719 -0.340 RESID 39 (E): CA 54.232 54.232 55.608 -1.376 RESID 39 (E): CB 32.531 32.531 31.024 1.506 RESID 39 (E): H 9.728 9.728 8.824 0.904 RESID 40 (V): N 125.405 125.405 125.463 -0.058 RESID 40 (V): HA 4.859 4.859 5.462 -0.603 RESID 40 (V): C 176.139 176.139 175.467 0.672 RESID 40 (V): CA 60.091 60.091 59.745 0.346 RESID 40 (V): CB 33.952 33.952 33.756 0.196 RESID 40 (V): H 9.326 9.326 8.874 0.452 RESID 41 (V): N 127.197 127.197 127.476 -0.279 RESID 41 (V): HA 4.144 4.144 4.398 -0.254 RESID 41 (V): C 173.604 173.604 174.377 -0.773 RESID 41 (V): CA 62.522 62.522 60.156 2.366 RESID 41 (V): CB 33.757 33.757 34.047 -0.291 RESID 41 (V): H 8.811 8.811 8.487 0.324 RESID 42 (Q): N 130.317 130.317 127.762 2.555 RESID 42 (Q): HA 4.430 4.430 4.149 0.281 RESID 42 (Q): C 174.239 174.239 174.683 -0.444 RESID 42 (Q): CA 52.960 52.960 56.203 -3.243 RESID 42 (Q): CB 29.877 29.877 29.314 0.563 RESID 42 (Q): H 8.345 8.345 8.541 -0.196 RESID 43 (N): N 125.513 125.513 125.523 -0.010 RESID 43 (N): HA 4.826 4.826 4.690 0.136 RESID 43 (N): C 175.350 175.350 175.041 0.309 RESID 43 (N): CA 51.303 51.303 52.936 -1.633 RESID 43 (N): CB 39.051 39.051 39.084 -0.033 RESID 43 (N): H 8.772 8.772 8.310 0.462 RESID 44 (G): N 115.694 115.694 112.885 2.809 RESID 44 (G): C 173.199 173.199 174.251 -1.052 RESID 44 (G): CA 46.964 46.964 46.423 0.541 RESID 44 (G): H 9.187 9.187 8.478 0.709 RESID 45 (N): N 125.520 125.520 123.091 2.429 RESID 45 (N): HA 4.991 4.991 4.818 0.173 RESID 45 (N): C 173.822 173.822 172.679 1.143 RESID 45 (N): CA 52.215 52.215 52.406 -0.191 RESID 45 (N): CB 38.700 38.700 40.813 -2.113 RESID 45 (N): H 8.854 8.854 8.191 0.663 RESID 46 (D): N 120.842 120.842 121.084 -0.242 RESID 46 (D): HA 5.185 5.185 5.165 0.020 RESID 46 (D): C 174.705 174.705 175.115 -0.410 RESID 46 (D): CA 53.658 53.658 52.830 0.829 RESID 46 (D): CB 41.025 41.025 41.565 -0.540 RESID 46 (D): H 7.921 7.921 7.564 0.357 RESID 47 (F): N 121.470 121.470 126.379 -4.909 RESID 47 (F): HA 5.161 5.161 4.906 0.255 RESID 47 (F): C 177.125 177.125 175.931 1.194 RESID 47 (F): CA 56.591 56.591 56.201 0.390 RESID 47 (F): CB 44.035 44.035 41.054 2.981 RESID 47 (F): H 9.263 9.263 8.557 0.706 RESID 48 (T): N 116.950 116.950 114.780 2.170 RESID 48 (T): HA 4.861 4.861 4.584 0.277 RESID 48 (T): C 172.499 172.499 173.851 -1.352 RESID 48 (T): CA 62.943 62.943 61.483 1.460 RESID 48 (T): CB 70.360 70.360 69.388 0.972 RESID 48 (T): H 8.831 8.831 8.314 0.517 RESID 49 (W): N 132.266 132.266 128.464 3.802 RESID 49 (W): HA 4.955 4.955 5.013 -0.058 RESID 49 (W): C 175.842 175.842 174.866 0.976 RESID 49 (W): CA 57.286 57.286 56.214 1.072 RESID 49 (W): CB 31.894 31.894 31.756 0.138 RESID 49 (W): H 9.914 9.914 9.455 0.459 RESID 50 (T): N 131.707 131.707 123.682 8.025 RESID 50 (T): HA 5.928 5.928 4.823 1.105 RESID 50 (T): C 173.408 173.408 173.125 0.283 RESID 50 (T): CA 60.993 60.993 61.587 -0.594 RESID 50 (T): CB 70.957 70.957 70.035 0.922 RESID 50 (T): H 9.524 9.524 8.435 1.089 RESID 51 (Q): N 124.680 124.680 126.740 -2.060 RESID 51 (Q): HA 5.056 5.056 5.036 0.020 RESID 51 (Q): C 175.328 175.328 174.808 0.520 RESID 51 (Q): CA 56.309 56.309 54.468 1.841 RESID 51 (Q): CB 29.046 29.046 30.338 -1.292 RESID 51 (Q): H 9.456 9.456 9.222 0.234 RESID 52 (H): N 122.268 122.268 124.787 -2.519 RESID 52 (H): HA 5.051 5.051 4.963 0.088 RESID 52 (H): C 174.819 174.819 174.251 0.568 RESID 52 (H): CA 54.039 54.039 54.980 -0.941 RESID 52 (H): CB 29.432 29.432 31.904 -2.471 RESID 52 (H): H 9.534 9.534 8.945 0.589 RESID 53 (F): N 129.837 129.837 125.307 4.530 RESID 53 (F): HA 4.584 4.584 4.962 -0.378 RESID 53 (F): CA 56.312 56.312 53.160 3.152 RESID 53 (F): CB 40.660 40.660 41.776 -1.116 RESID 53 (F): H 8.641 8.641 9.019 -0.378 RESID 54 (P): HA 4.291 4.291 4.373 -0.082 RESID 54 (P): C 177.389 177.389 176.612 0.777 RESID 54 (P): CA 63.569 63.569 63.538 0.031 RESID 54 (P): CB 30.471 30.471 31.048 -0.577 RESID 55 (G): N 113.867 113.867 113.098 0.769 RESID 55 (G): C 175.164 175.164 173.991 1.173 RESID 55 (G): CA 45.258 45.258 45.050 0.208 RESID 55 (G): H 8.926 8.926 8.538 0.388 RESID 56 (G): N 108.877 108.877 107.941 0.936 RESID 56 (G): C 174.054 174.054 172.638 1.416 RESID 56 (G): CA 44.534 44.534 44.828 -0.294 RESID 56 (G): H 8.426 8.426 7.707 0.719 RESID 57 (R): N 123.871 123.871 119.178 4.693 RESID 57 (R): HA 4.483 4.483 4.528 -0.045 RESID 57 (R): C 176.728 176.728 175.889 0.839 RESID 57 (R): CA 56.217 56.217 56.275 -0.058 RESID 57 (R): CB 31.388 31.388 30.784 0.604 RESID 57 (R): H 8.474 8.474 8.481 -0.007 RESID 58 (T): N 122.156 122.156 116.156 6.000 RESID 58 (T): HA 5.299 5.299 4.849 0.450 RESID 58 (T): C 174.092 174.092 174.575 -0.483 RESID 58 (T): CA 62.125 62.125 61.092 1.033 RESID 58 (T): CB 70.339 70.339 70.687 -0.348 RESID 58 (T): H 8.818 8.818 8.352 0.466 RESID 59 (T): N 127.287 127.287 122.244 5.043 RESID 59 (T): HA 4.505 4.505 4.638 -0.133 RESID 59 (T): C 172.626 172.626 172.898 -0.272 RESID 59 (T): CA 62.163 62.163 61.758 0.405 RESID 59 (T): CB 70.565 70.565 72.138 -1.573 RESID 59 (T): H 9.281 9.281 8.574 0.707 RESID 60 (T): N 123.658 123.658 121.466 2.192 RESID 60 (T): HA 5.105 5.105 5.202 -0.097 RESID 60 (T): C 172.453 172.453 173.292 -0.839 RESID 60 (T): CA 61.277 61.277 61.455 -0.178 RESID 60 (T): CB 70.432 70.432 70.981 -0.549 RESID 60 (T): H 8.952 8.952 8.483 0.469 RESID 61 (N): N 124.292 124.292 125.651 -1.359 RESID 61 (N): HA 5.384 5.384 5.132 0.252 RESID 61 (N): C 173.609 173.609 174.094 -0.485 RESID 61 (N): CA 52.190 52.190 52.703 -0.513 RESID 61 (N): CB 43.987 43.987 42.492 1.495 RESID 61 (N): H 8.848 8.848 9.154 -0.306 RESID 62 (S): N 118.046 118.046 118.993 -0.947 RESID 62 (S): HA 5.659 5.659 5.475 0.184 RESID 62 (S): C 172.545 172.545 173.070 -0.525 RESID 62 (S): CA 56.974 56.974 57.918 -0.944 RESID 62 (S): CB 64.719 64.719 65.103 -0.384 RESID 62 (S): H 8.986 8.986 8.871 0.115 RESID 63 (F): N 118.769 118.769 121.648 -2.879 RESID 63 (F): HA 5.016 5.016 5.003 0.013 RESID 63 (F): C 172.500 172.500 173.499 -0.999 RESID 63 (F): CA 55.793 55.793 55.903 -0.110 RESID 63 (F): CB 39.459 39.459 41.385 -1.926 RESID 63 (F): H 8.514 8.514 8.673 -0.159 RESID 64 (T): N 120.318 120.318 118.712 1.606 RESID 64 (T): HA 5.617 5.617 4.990 0.627 RESID 64 (T): C 175.240 175.240 174.683 0.557 RESID 64 (T): CA 60.409 60.409 61.991 -1.582 RESID 64 (T): CB 71.213 71.213 70.379 0.834 RESID 64 (T): H 9.743 9.743 8.663 1.080 RESID 65 (I): N 127.640 127.640 127.344 0.296 RESID 65 (I): HA 4.089 4.089 3.995 0.094 RESID 65 (I): C 176.477 176.477 177.639 -1.162 RESID 65 (I): CA 59.299 59.299 61.659 -2.360 RESID 65 (I): CB 35.445 35.445 36.228 -0.783 RESID 65 (I): H 8.961 8.961 8.912 0.049 RESID 66 (D): N 117.361 117.361 124.803 -7.442 RESID 66 (D): HA 4.080 4.080 4.221 -0.141 RESID 66 (D): C 174.730 174.730 174.400 0.330 RESID 66 (D): CA 57.150 57.150 55.891 1.259 RESID 66 (D): CB 38.442 38.442 40.669 -2.227 RESID 66 (D): H 9.264 9.264 9.367 -0.103 RESID 67 (K): N 121.171 121.171 119.072 2.099 RESID 67 (K): HA 4.805 4.805 4.607 0.198 RESID 67 (K): C 175.115 175.115 174.504 0.611 RESID 67 (K): CA 53.900 53.900 54.485 -0.585 RESID 67 (K): CB 34.256 34.256 35.627 -1.371 RESID 67 (K): H 8.185 8.185 7.787 0.398 RESID 68 (E): N 130.373 130.373 127.214 3.159 RESID 68 (E): HA 4.194 4.194 4.485 -0.291 RESID 68 (E): C 175.449 175.449 175.579 -0.130 RESID 68 (E): CA 58.343 58.343 56.408 1.935 RESID 68 (E): H 8.879 8.879 8.783 0.096 RESID 69 (A): N 130.113 130.113 130.565 -0.452 RESID 69 (A): HA 4.924 4.924 4.760 0.164 RESID 69 (A): C 175.797 175.797 175.726 0.071 RESID 69 (A): CA 50.151 50.151 50.438 -0.287 RESID 69 (A): CB 22.239 22.239 22.380 -0.141 RESID 69 (A): H 8.864 8.864 9.023 -0.159 RESID 70 (D): N 120.889 120.889 121.465 -0.576 RESID 70 (D): HA 4.852 4.852 4.961 -0.109 RESID 70 (D): C 175.541 175.541 175.291 0.250 RESID 70 (D): CA 54.211 54.211 54.865 -0.654 RESID 70 (D): CB 41.052 41.052 41.284 -0.232 RESID 70 (D): H 8.319 8.319 8.667 -0.348 RESID 71 (M): N 125.005 125.005 121.883 3.122 RESID 71 (M): HA 4.743 4.743 4.851 -0.108 RESID 71 (M): C 174.047 174.047 173.945 0.102 RESID 71 (M): CA 54.265 54.265 53.759 0.506 RESID 71 (M): CB 39.844 39.844 37.565 2.279 RESID 71 (M): H 8.796 8.796 8.531 0.265 RESID 72 (E): N 118.909 118.909 119.940 -1.031 RESID 72 (E): HA 5.613 5.613 5.494 0.119 RESID 72 (E): C 176.109 176.109 175.376 0.733 RESID 72 (E): CA 53.790 53.790 54.345 -0.555 RESID 72 (E): CB 33.986 33.986 33.788 0.198 RESID 72 (E): H 9.225 9.225 8.420 0.805 RESID 73 (T): N 109.667 109.667 116.437 -6.770 RESID 73 (T): HA 4.538 4.538 4.678 -0.140 RESID 73 (T): C 176.660 176.660 176.166 0.494 RESID 73 (T): CA 59.666 59.666 60.099 -0.433 RESID 73 (T): CB 69.710 69.710 70.587 -0.877 RESID 73 (T): H 8.904 8.904 8.413 0.491 RESID 74 (M): N 117.519 117.519 118.790 -1.271 RESID 74 (M): HA 4.776 4.776 4.317 0.459 RESID 74 (M): C 176.641 176.641 176.636 0.005 RESID 74 (M): CA 58.631 58.631 57.315 1.316 RESID 74 (M): H 8.206 8.206 8.517 -0.311 RESID 75 (G): N 103.810 103.810 103.630 0.180 RESID 75 (G): C 173.956 173.956 175.349 -1.393 RESID 75 (G): CA 43.728 43.728 44.762 -1.034 RESID 75 (G): H 8.067 8.067 7.568 0.499 RESID 76 (G): N 108.498 108.498 109.084 -0.586 RESID 76 (G): C 173.267 173.267 174.595 -1.328 RESID 76 (G): CA 44.563 44.563 44.779 -0.216 RESID 76 (G): H 7.702 7.702 7.627 0.075 RESID 77 (R): N 121.161 121.161 121.063 0.098 RESID 77 (R): HA 4.348 4.348 4.387 -0.039 RESID 77 (R): C 176.083 176.083 175.731 0.352 RESID 77 (R): CA 55.350 55.350 55.582 -0.232 RESID 77 (R): CB 30.904 30.904 30.995 -0.092 RESID 77 (R): H 7.328 7.328 7.684 -0.356 RESID 78 (K): N 126.790 126.790 125.203 1.587 RESID 78 (K): HA 5.147 5.147 4.754 0.393 RESID 78 (K): C 176.961 176.961 176.106 0.855 RESID 78 (K): CA 55.487 55.487 55.453 0.034 RESID 78 (K): CB 32.769 32.769 32.694 0.075 RESID 78 (K): H 8.771 8.771 8.644 0.127 RESID 79 (F): N 119.480 119.480 122.079 -2.599 RESID 79 (F): HA 4.898 4.898 4.992 -0.094 RESID 79 (F): C 171.587 171.587 173.281 -1.694 RESID 79 (F): CA 55.817 55.817 56.588 -0.771 RESID 79 (F): CB 40.702 40.702 41.093 -0.390 RESID 79 (F): H 8.794 8.794 8.535 0.259 RESID 80 (K): N 119.760 119.760 119.309 0.451 RESID 80 (K): HA 5.460 5.460 5.399 0.061 RESID 80 (K): C 176.538 176.538 175.434 1.104 RESID 80 (K): CA 53.988 53.988 55.178 -1.190 RESID 80 (K): CB 35.754 35.754 36.239 -0.485 RESID 80 (K): H 8.414 8.414 8.440 -0.026 RESID 81 (A): N 121.171 121.171 125.442 -4.271 RESID 81 (A): HA 4.738 4.738 4.624 0.114 RESID 81 (A): C 175.290 175.290 174.916 0.374 RESID 81 (A): CA 51.262 51.262 51.390 -0.128 RESID 81 (A): CB 22.568 22.568 22.058 0.510 RESID 81 (A): H 8.525 8.525 8.793 -0.268 RESID 82 (T): N 117.970 117.970 117.094 0.876 RESID 82 (T): HA 4.292 4.292 4.664 -0.372 RESID 82 (T): C 172.556 172.556 174.080 -1.524 RESID 82 (T): CA 61.640 61.640 61.796 -0.156 RESID 82 (T): CB 68.485 68.485 68.994 -0.509 RESID 82 (T): H 8.448 8.448 8.478 -0.030 RESID 83 (V): N 131.564 131.564 126.470 5.094 RESID 83 (V): HA 3.784 3.784 4.546 -0.762 RESID 83 (V): C 174.167 174.167 174.855 -0.688 RESID 83 (V): CA 62.059 62.059 60.958 1.101 RESID 83 (V): CB 31.076 31.076 33.240 -2.164 RESID 83 (V): H 9.722 9.722 7.905 1.817 RESID 84 (K): N 125.930 125.930 124.521 1.409 RESID 84 (K): HA 4.851 4.851 4.782 0.069 RESID 84 (K): C 175.025 175.025 174.342 0.683 RESID 84 (K): CA 54.213 54.213 54.255 -0.042 RESID 84 (K): CB 35.076 35.076 35.489 -0.413 RESID 84 (K): H 8.541 8.541 9.192 -0.651 RESID 85 (M): N 119.366 119.366 119.923 -0.557 RESID 85 (M): HA 5.517 5.517 5.068 0.449 RESID 85 (M): C 175.698 175.698 175.338 0.360 RESID 85 (M): CA 54.256 54.256 54.845 -0.589 RESID 85 (M): CB 35.406 35.406 36.364 -0.958 RESID 85 (M): H 8.992 8.992 8.475 0.517 RESID 86 (E): N 125.741 125.741 123.353 2.388 RESID 86 (E): HA 4.654 4.654 4.617 0.037 RESID 86 (E): C 177.223 177.223 176.696 0.527 RESID 86 (E): CA 54.213 54.213 54.896 -0.683 RESID 86 (E): CB 31.578 31.578 29.075 2.503 RESID 86 (E): H 9.063 9.063 9.206 -0.143 RESID 87 (G): N 117.720 117.720 112.815 4.905 RESID 87 (G): C 175.275 175.275 175.227 0.048 RESID 87 (G): CA 46.902 46.902 44.968 1.934 RESID 87 (G): H 9.300 9.300 8.828 0.472 RESID 88 (G): N 109.070 109.070 105.290 3.780 RESID 88 (G): C 172.863 172.863 173.110 -0.247 RESID 88 (G): CA 44.853 44.853 45.194 -0.341 RESID 88 (G): H 8.739 8.739 8.633 0.106 RESID 89 (K): N 120.150 120.150 118.717 1.433 RESID 89 (K): HA 5.113 5.113 5.213 -0.100 RESID 89 (K): C 175.487 175.487 175.683 -0.196 RESID 89 (K): CA 54.363 54.363 54.473 -0.110 RESID 89 (K): CB 33.753 33.753 34.445 -0.692 RESID 89 (K): H 7.853 7.853 7.618 0.235 RESID 90 (I): N 124.537 124.537 126.753 -2.216 RESID 90 (I): HA 4.489 4.489 4.249 0.240 RESID 90 (I): C 175.679 175.679 175.063 0.616 RESID 90 (I): CA 60.930 60.930 61.782 -0.852 RESID 90 (I): CB 38.367 38.367 37.496 0.871 RESID 90 (I): H 9.081 9.081 8.522 0.559 RESID 91 (V): N 124.871 124.871 128.433 -3.562 RESID 91 (V): HA 4.591 4.591 5.015 -0.424 RESID 91 (V): C 173.890 173.890 173.302 0.588 RESID 91 (V): CA 60.743 60.743 59.003 1.740 RESID 91 (V): CB 35.279 35.279 35.377 -0.098 RESID 91 (V): H 8.786 8.786 8.722 0.064 RESID 92 (A): N 129.590 129.590 130.394 -0.804 RESID 92 (A): HA 4.563 4.563 4.670 -0.107 RESID 92 (A): C 173.855 173.855 174.830 -0.975 RESID 92 (A): CA 49.864 49.864 49.761 0.103 RESID 92 (A): CB 21.948 21.948 22.531 -0.583 RESID 92 (A): H 9.228 9.228 9.076 0.152 RESID 93 (D): N 121.654 121.654 122.851 -1.197 RESID 93 (D): HA 5.342 5.342 4.869 0.473 RESID 93 (D): C 173.521 173.521 174.509 -0.988 RESID 93 (D): CA 53.658 53.658 53.390 0.268 RESID 93 (D): CB 44.462 44.462 42.516 1.946 RESID 93 (D): H 8.326 8.326 7.771 0.555 RESID 94 (F): N 122.296 122.296 123.118 -0.822 RESID 94 (F): HA 5.024 5.024 4.860 0.164 RESID 94 (F): CA 53.952 53.952 55.340 -1.388 RESID 94 (F): CB 38.958 38.958 42.381 -3.423 RESID 94 (F): H 8.776 8.776 8.164 0.612 RESID 95 (P): HA 4.396 4.396 4.420 -0.024 RESID 95 (P): C 177.375 177.375 176.631 0.744 RESID 95 (P): CA 64.386 64.386 64.170 0.216 RESID 95 (P): CB 30.432 30.432 31.224 -0.792 RESID 96 (N): N 120.924 120.924 118.145 2.779 RESID 96 (N): HA 4.619 4.619 4.401 0.218 RESID 96 (N): C 174.189 174.189 173.648 0.541 RESID 96 (N): CA 53.442 53.442 54.722 -1.280 RESID 96 (N): CB 38.069 38.069 37.823 0.246 RESID 96 (N): H 9.183 9.183 8.980 0.203 RESID 97 (Y): N 120.943 120.943 119.128 1.815 RESID 97 (Y): HA 4.804 4.804 5.743 -0.939 RESID 97 (Y): C 172.713 172.713 173.671 -0.958 RESID 97 (Y): CA 59.314 59.314 56.737 2.576 RESID 97 (Y): CB 40.512 40.512 41.745 -1.233 RESID 97 (Y): H 8.066 8.066 7.696 0.370 RESID 98 (H): N 128.370 128.370 128.505 -0.135 RESID 98 (H): HA 5.466 5.466 5.258 0.208 RESID 98 (H): C 172.821 172.821 173.299 -0.478 RESID 98 (H): CA 54.311 54.311 54.861 -0.550 RESID 98 (H): CB 31.053 31.053 32.867 -1.814 RESID 98 (H): H 8.786 8.786 8.705 0.081 RESID 99 (H): N 130.146 130.146 129.696 0.450 RESID 99 (H): HA 5.689 5.689 5.950 -0.261 RESID 99 (H): C 173.405 173.405 173.977 -0.572 RESID 99 (H): CA 55.101 55.101 53.799 1.302 RESID 99 (H): CB 34.888 34.888 32.593 2.295 RESID 99 (H): H 8.963 8.963 8.369 0.594 RESID 100 (T): N 117.843 117.843 119.865 -2.022 RESID 100 (T): HA 5.597 5.597 5.376 0.221 RESID 100 (T): C 172.563 172.563 172.506 0.057 RESID 100 (T): CA 57.863 57.863 59.799 -1.936 RESID 100 (T): CB 71.830 71.830 71.504 0.326 RESID 100 (T): H 8.871 8.871 8.550 0.321 RESID 101 (A): N 121.591 121.591 126.868 -5.277 RESID 101 (A): HA 5.318 5.318 5.212 0.106 RESID 101 (A): C 175.540 175.540 175.582 -0.042 RESID 101 (A): CA 50.320 50.320 49.991 0.329 RESID 101 (A): CB 22.819 22.819 21.778 1.041 RESID 101 (A): H 8.825 8.825 9.020 -0.195 RESID 102 (E): N 118.491 118.491 119.928 -1.437 RESID 102 (E): HA 5.194 5.194 5.031 0.163 RESID 102 (E): C 172.497 172.497 174.228 -1.731 RESID 102 (E): CA 53.879 53.879 54.989 -1.110 RESID 102 (E): H 8.785 8.785 8.326 0.459 RESID 103 (I): N 121.813 121.813 121.043 0.770 RESID 103 (I): HA 5.129 5.129 5.084 0.045 RESID 103 (I): C 177.119 177.119 176.554 0.565 RESID 103 (I): CA 56.631 56.631 59.128 -2.497 RESID 103 (I): CB 34.564 34.564 38.490 -3.926 RESID 103 (I): H 8.442 8.442 8.677 -0.235 RESID 104 (S): N 122.295 122.295 123.125 -0.830 RESID 104 (S): HA 4.783 4.783 4.686 0.097 RESID 104 (S): CA 55.521 55.521 57.741 -2.220 RESID 104 (S): CB 63.426 63.426 62.247 1.179 RESID 104 (S): H 9.119 9.119 8.954 0.165 RESID 105 (G): C 175.730 175.730 174.614 1.116 RESID 105 (G): CA 46.925 46.925 45.470 1.455 RESID 106 (G): N 105.123 105.123 108.402 -3.279 RESID 106 (G): C 173.229 173.229 172.286 0.943 RESID 106 (G): CA 44.771 44.771 45.248 -0.477 RESID 106 (G): H 8.476 8.476 7.898 0.578 RESID 107 (K): N 119.187 119.187 119.007 0.180 RESID 107 (K): HA 4.856 4.856 4.695 0.161 RESID 107 (K): C 174.072 174.072 174.010 0.062 RESID 107 (K): CA 54.240 54.240 54.926 -0.686 RESID 107 (K): CB 34.508 34.508 36.522 -2.014 RESID 107 (K): H 7.639 7.639 7.548 0.091 RESID 108 (L): N 122.725 122.725 124.776 -2.051 RESID 108 (L): HA 4.793 4.793 5.177 -0.384 RESID 108 (L): C 174.906 174.906 174.445 0.461 RESID 108 (L): CA 54.275 54.275 53.959 0.316 RESID 108 (L): CB 42.801 42.801 43.172 -0.371 RESID 108 (L): H 8.481 8.481 8.850 -0.369 RESID 109 (V): N 130.844 130.844 127.881 2.963 RESID 109 (V): HA 4.953 4.953 5.260 -0.307 RESID 109 (V): C 176.004 176.004 173.949 2.055 RESID 109 (V): CA 61.541 61.541 59.346 2.196 RESID 109 (V): CB 32.721 32.721 34.818 -2.097 RESID 109 (V): H 9.391 9.391 8.810 0.581 RESID 110 (E): N 130.618 130.618 129.267 1.351 RESID 110 (E): HA 5.393 5.393 5.163 0.230 RESID 110 (E): C 175.537 175.537 175.286 0.251 RESID 110 (E): CA 53.476 53.476 54.478 -1.002 RESID 110 (E): H 9.386 9.386 8.508 0.878 RESID 111 (I): N 126.952 126.952 125.797 1.155 RESID 111 (I): HA 4.910 4.910 4.722 0.188 RESID 111 (I): C 175.156 175.156 174.900 0.256 RESID 111 (I): CA 59.562 59.562 60.012 -0.450 RESID 111 (I): CB 39.029 39.029 40.113 -1.084 RESID 111 (I): H 8.912 8.912 8.803 0.108 RESID 112 (S): N 125.389 125.389 124.856 0.533 RESID 112 (S): HA 5.524 5.524 5.514 0.010 RESID 112 (S): C 172.120 172.120 174.039 -1.919 RESID 112 (S): CA 55.756 55.756 56.747 -0.991 RESID 112 (S): CB 64.025 64.025 64.638 -0.613 RESID 112 (S): H 9.495 9.495 9.221 0.274 RESID 113 (T): N 119.329 119.329 123.077 -3.748 RESID 113 (T): HA 5.633 5.633 5.228 0.405 RESID 113 (T): C 174.911 174.911 174.045 0.866 RESID 113 (T): CA 60.362 60.362 61.444 -1.082 RESID 113 (T): CB 70.377 70.377 69.821 0.556 RESID 113 (T): H 9.274 9.274 9.121 0.153 RESID 114 (S): N 121.027 121.027 121.242 -0.215 RESID 114 (S): HA 4.479 4.479 5.317 -0.838 RESID 114 (S): C 174.507 174.507 174.696 -0.189 RESID 114 (S): CA 57.423 57.423 56.846 0.577 RESID 114 (S): CB 64.798 64.798 64.317 0.481 RESID 114 (S): H 8.657 8.657 8.900 -0.243 RESID 115 (S): N 122.405 122.405 121.844 0.561 RESID 115 (S): HA 4.092 4.092 4.069 0.023 RESID 115 (S): C 174.387 174.387 174.073 0.314 RESID 115 (S): CA 58.417 58.417 59.723 -1.306 RESID 115 (S): CB 61.860 61.860 61.654 0.206 RESID 115 (S): H 9.265 9.265 9.147 0.118 RESID 116 (G): N 103.741 103.741 103.781 -0.040 RESID 116 (G): C 173.618 173.618 173.925 -0.307 RESID 116 (G): CA 44.584 44.584 44.630 -0.046 RESID 116 (G): H 8.730 8.730 8.267 0.463 RESID 117 (V): N 123.819 123.819 125.121 -1.302 RESID 117 (V): HA 4.242 4.242 3.970 0.272 RESID 117 (V): C 173.712 173.712 175.310 -1.598 RESID 117 (V): CA 61.946 61.946 63.888 -1.942 RESID 117 (V): CB 32.244 32.244 32.475 -0.231 RESID 117 (V): H 8.177 8.177 7.592 0.585 RESID 118 (V): N 127.074 127.074 128.807 -1.733 RESID 118 (V): HA 4.519 4.519 4.111 0.408 RESID 118 (V): C 174.793 174.793 174.822 -0.029 RESID 118 (V): CA 61.227 61.227 61.909 -0.682 RESID 118 (V): CB 32.503 32.503 31.548 0.955 RESID 118 (V): H 8.441 8.441 8.313 0.128 RESID 119 (Y): N 131.178 131.178 130.778 0.400 RESID 119 (Y): HA 5.095 5.095 4.846 0.249 RESID 119 (Y): C 173.029 173.029 173.746 -0.717 RESID 119 (Y): CA 54.862 54.862 56.297 -1.435 RESID 119 (Y): CB 40.213 40.213 41.316 -1.103 RESID 119 (Y): H 9.315 9.315 9.118 0.197 RESID 120 (K): N 126.654 126.654 126.859 -0.205 RESID 120 (K): HA 4.922 4.922 5.131 -0.209 RESID 120 (K): C 173.813 173.813 174.395 -0.582 RESID 120 (K): CA 53.685 53.685 54.325 -0.639 RESID 120 (K): CB 36.014 36.014 36.558 -0.544 RESID 120 (K): H 7.342 7.342 8.358 -1.016 RESID 121 (R): N 124.124 124.124 122.155 1.969 RESID 121 (R): HA 4.798 4.798 4.910 -0.112 RESID 121 (R): C 174.874 174.874 174.614 0.260 RESID 121 (R): CB 34.257 34.257 33.742 0.515 RESID 121 (R): H 9.087 9.087 8.699 0.388 RESID 122 (T): N 122.859 122.859 121.244 1.615 RESID 122 (T): HA 5.224 5.224 5.308 -0.084 RESID 122 (T): C 174.321 174.321 173.830 0.491 RESID 122 (T): CA 62.177 62.177 61.757 0.420 RESID 122 (T): CB 69.459 69.459 70.683 -1.224 RESID 122 (T): H 9.358 9.358 8.910 0.448 RESID 123 (S): N 123.389 123.389 122.559 0.830 RESID 123 (S): HA 5.196 5.196 5.319 -0.123 RESID 123 (S): C 172.464 172.464 173.372 -0.908 RESID 123 (S): CA 57.571 57.571 57.377 0.194 RESID 123 (S): CB 65.697 65.697 66.567 -0.870 RESID 123 (S): H 9.749 9.749 9.450 0.299 RESID 124 (K): N 125.058 125.058 122.699 2.359 RESID 124 (K): HA 4.681 4.681 4.423 0.258 RESID 124 (K): C 175.141 175.141 175.327 -0.186 RESID 124 (K): CA 54.444 54.444 56.253 -1.809 RESID 124 (K): CB 33.492 33.492 33.727 -0.235 RESID 124 (K): H 8.808 8.808 8.300 0.508 RESID 125 (K): N 126.114 126.114 123.382 2.732 RESID 125 (K): HA 4.367 4.367 4.892 -0.525 RESID 125 (K): C 176.828 176.828 175.472 1.356 RESID 125 (K): CA 56.752 56.752 55.131 1.621 RESID 125 (K): CB 32.912 32.912 32.815 0.097 RESID 125 (K): H 9.215 9.215 8.618 0.597 RESID 126 (I): N 125.207 125.207 124.421 0.786 RESID 126 (I): HA 4.302 4.302 4.551 -0.249 RESID 126 (I): C 175.240 175.240 173.755 1.485 RESID 126 (I): CA 60.067 60.067 59.687 0.380 RESID 126 (I): CB 38.611 38.611 41.928 -3.317 RESID 126 (I): H 8.777 8.777 8.683 0.094 N HA C CA CB H RESID 3 (T): 0.946 -0.358 -1.213 -0.283 0.430 -0.254 RESID 4 (G): 0.907 ----- -2.396 -0.322 ----- 0.517 RESID 5 (K): 0.103 0.030 -0.424 0.027 -0.280 -0.346 RESID 6 (Y): 0.299 -0.130 -1.165 -1.041 -0.813 0.987 RESID 7 (E): 1.206 -0.025 -0.617 0.004 -0.735 0.974 RESID 8 (F): 3.324 0.235 -2.022 0.100 0.997 -0.882 RESID 9 (E): 2.044 -0.008 -0.790 0.134 0.450 0.956 RESID 10 (S): -2.342 -0.336 -0.851 0.397 -1.585 -0.217 RESID 11 (D): -1.150 0.239 0.096 -1.700 ----- 0.219 RESID 12 (E): -3.282 0.122 -0.631 ----- 0.186 -0.507 RESID 13 (N): -3.021 0.181 0.387 -0.752 -0.633 -0.060 RESID 14 (Y): -2.560 -0.389 0.128 0.522 0.160 0.359 RESID 15 (D): -3.381 -0.311 0.035 -1.150 0.327 -0.624 RESID 16 (D): -1.423 -0.031 0.494 -0.842 -1.143 -0.023 RESID 17 (F): -0.307 -0.055 -0.686 0.791 0.743 0.432 RESID 18 (V): -6.643 0.185 0.689 -1.979 -1.753 -0.029 RESID 19 (K): 2.036 0.023 1.061 0.226 0.106 -0.828 RESID 20 (K): 1.999 -0.032 0.139 -0.575 -2.120 0.461 RESID 21 (I): -2.301 0.362 0.273 -0.169 -0.618 -0.029 RESID 22 (G): -0.392 ----- 0.162 0.547 ----- -0.068 RESID 23 (L): -1.878 -0.298 ----- 0.419 -0.510 -0.597 RESID 24 (P): ----- 0.074 0.495 -0.507 -0.425 ----- RESID 25 (A): -4.342 -0.074 0.262 -0.159 -0.180 0.019 RESID 26 (D): -2.399 0.012 0.656 -1.300 -1.955 0.165 RESID 27 (K): 3.456 -0.198 -0.924 0.895 -1.205 -0.202 RESID 28 (I): -2.264 -0.244 3.579 -0.522 -1.178 -0.519 RESID 29 (E): 1.387 0.138 -0.045 0.078 -1.829 -0.270 RESID 30 (M): -0.686 -0.246 0.102 1.025 0.092 0.053 RESID 31 (G): -3.244 ----- -0.394 0.759 ----- -0.446 RESID 32 (R): 1.727 -1.349 0.567 1.852 -2.744 -0.287 RESID 33 (N): 10.643 -0.263 -0.072 -0.998 -1.298 0.464 RESID 34 (C): 1.763 -0.698 0.712 1.030 -3.528 -0.037 RESID 35 (K): 9.261 -0.259 -0.057 0.045 -1.855 0.327 RESID 36 (I): 0.350 -0.649 1.221 3.980 1.985 -0.285 RESID 37 (V): 1.153 -0.066 -0.810 -0.229 0.139 -0.351 RESID 38 (T): 2.002 0.008 -0.075 -0.084 1.085 0.404 RESID 39 (E): -2.058 0.509 -0.340 -1.376 1.506 0.904 RESID 40 (V): -0.058 -0.603 0.672 0.346 0.196 0.452 RESID 41 (V): -0.279 -0.254 -0.773 2.366 -0.291 0.324 RESID 42 (Q): 2.555 0.281 -0.444 -3.243 0.563 -0.196 RESID 43 (N): -0.010 0.136 0.309 -1.633 -0.033 0.462 RESID 44 (G): 2.809 ----- -1.052 0.541 ----- 0.709 RESID 45 (N): 2.429 0.173 1.143 -0.191 -2.113 0.663 RESID 46 (D): -0.242 0.020 -0.410 0.829 -0.540 0.357 RESID 47 (F): -4.909 0.255 1.194 0.390 2.981 0.706 RESID 48 (T): 2.170 0.277 -1.352 1.460 0.972 0.517 RESID 49 (W): 3.802 -0.058 0.976 1.072 0.138 0.459 RESID 50 (T): 8.025 1.105 0.283 -0.594 0.922 1.089 RESID 51 (Q): -2.060 0.020 0.520 1.841 -1.292 0.234 RESID 52 (H): -2.519 0.088 0.568 -0.941 -2.471 0.589 RESID 53 (F): 4.530 -0.378 ----- 3.152 -1.116 -0.378 RESID 54 (P): ----- -0.082 0.777 0.031 -0.577 ----- RESID 55 (G): 0.769 ----- 1.173 0.208 ----- 0.388 RESID 56 (G): 0.936 ----- 1.416 -0.294 ----- 0.719 RESID 57 (R): 4.693 -0.045 0.839 -0.058 0.604 -0.007 RESID 58 (T): 6.000 0.450 -0.483 1.033 -0.348 0.466 RESID 59 (T): 5.043 -0.133 -0.272 0.405 -1.573 0.707 RESID 60 (T): 2.192 -0.097 -0.839 -0.178 -0.549 0.469 RESID 61 (N): -1.359 0.252 -0.485 -0.513 1.495 -0.306 RESID 62 (S): -0.947 0.184 -0.525 -0.944 -0.384 0.115 RESID 63 (F): -2.879 0.013 -0.999 -0.110 -1.926 -0.159 RESID 64 (T): 1.606 0.627 0.557 -1.582 0.834 1.080 RESID 65 (I): 0.296 0.094 -1.162 -2.360 -0.783 0.049 RESID 66 (D): -7.442 -0.141 0.330 1.259 -2.227 -0.103 RESID 67 (K): 2.099 0.198 0.611 -0.585 -1.371 0.398 RESID 68 (E): 3.159 -0.291 -0.130 1.935 ----- 0.096 RESID 69 (A): -0.452 0.164 0.071 -0.287 -0.141 -0.159 RESID 70 (D): -0.576 -0.109 0.250 -0.654 -0.232 -0.348 RESID 71 (M): 3.122 -0.108 0.102 0.506 2.279 0.265 RESID 72 (E): -1.031 0.119 0.733 -0.555 0.198 0.805 RESID 73 (T): -6.770 -0.140 0.494 -0.433 -0.877 0.491 RESID 74 (M): -1.271 0.459 0.005 1.316 ----- -0.311 RESID 75 (G): 0.180 ----- -1.393 -1.034 ----- 0.499 RESID 76 (G): -0.586 ----- -1.328 -0.216 ----- 0.075 RESID 77 (R): 0.098 -0.039 0.352 -0.232 -0.092 -0.356 RESID 78 (K): 1.587 0.393 0.855 0.034 0.075 0.127 RESID 79 (F): -2.599 -0.094 -1.694 -0.771 -0.390 0.259 RESID 80 (K): 0.451 0.061 1.104 -1.190 -0.485 -0.026 RESID 81 (A): -4.271 0.114 0.374 -0.128 0.510 -0.268 RESID 82 (T): 0.876 -0.372 -1.524 -0.156 -0.509 -0.030 RESID 83 (V): 5.094 -0.762 -0.688 1.101 -2.164 1.817 RESID 84 (K): 1.409 0.069 0.683 -0.042 -0.413 -0.651 RESID 85 (M): -0.557 0.449 0.360 -0.589 -0.958 0.517 RESID 86 (E): 2.388 0.037 0.527 -0.683 2.503 -0.143 RESID 87 (G): 4.905 ----- 0.048 1.934 ----- 0.472 RESID 88 (G): 3.780 ----- -0.247 -0.341 ----- 0.106 RESID 89 (K): 1.433 -0.100 -0.196 -0.110 -0.692 0.235 RESID 90 (I): -2.216 0.240 0.616 -0.852 0.871 0.559 RESID 91 (V): -3.562 -0.424 0.588 1.740 -0.098 0.064 RESID 92 (A): -0.804 -0.107 -0.975 0.103 -0.583 0.152 RESID 93 (D): -1.197 0.473 -0.988 0.268 1.946 0.555 RESID 94 (F): -0.822 0.164 ----- -1.388 -3.423 0.612 RESID 95 (P): ----- -0.024 0.744 0.216 -0.792 ----- RESID 96 (N): 2.779 0.218 0.541 -1.280 0.246 0.203 RESID 97 (Y): 1.815 -0.939 -0.958 2.576 -1.233 0.370 RESID 98 (H): -0.135 0.208 -0.478 -0.550 -1.814 0.081 RESID 99 (H): 0.450 -0.261 -0.572 1.302 2.295 0.594 RESID 100 (T): -2.022 0.221 0.057 -1.936 0.326 0.321 RESID 101 (A): -5.277 0.106 -0.042 0.329 1.041 -0.195 RESID 102 (E): -1.437 0.163 -1.731 -1.110 ----- 0.459 RESID 103 (I): 0.770 0.045 0.565 -2.497 -3.926 -0.235 RESID 104 (S): -0.830 0.097 ----- -2.220 1.179 0.165 RESID 105 (G): ----- ----- 1.116 1.455 ----- ----- RESID 106 (G): -3.279 ----- 0.943 -0.477 ----- 0.578 RESID 107 (K): 0.180 0.161 0.062 -0.686 -2.014 0.091 RESID 108 (L): -2.051 -0.384 0.461 0.316 -0.371 -0.369 RESID 109 (V): 2.963 -0.307 2.055 2.196 -2.097 0.581 RESID 110 (E): 1.351 0.230 0.251 -1.002 ----- 0.878 RESID 111 (I): 1.155 0.188 0.256 -0.450 -1.084 0.108 RESID 112 (S): 0.533 0.010 -1.919 -0.991 -0.613 0.274 RESID 113 (T): -3.748 0.405 0.866 -1.082 0.556 0.153 RESID 114 (S): -0.215 -0.838 -0.189 0.577 0.481 -0.243 RESID 115 (S): 0.561 0.023 0.314 -1.306 0.206 0.118 RESID 116 (G): -0.040 ----- -0.307 -0.046 ----- 0.463 RESID 117 (V): -1.302 0.272 -1.598 -1.942 -0.231 0.585 RESID 118 (V): -1.733 0.408 -0.029 -0.682 0.955 0.128 RESID 119 (Y): 0.400 0.249 -0.717 -1.435 -1.103 0.197 RESID 120 (K): -0.205 -0.209 -0.582 -0.639 -0.544 -1.016 RESID 121 (R): 1.969 -0.112 0.260 ----- 0.515 0.388 RESID 122 (T): 1.615 -0.084 0.491 0.420 -1.224 0.448 RESID 123 (S): 0.830 -0.123 -0.908 0.194 -0.870 0.299 RESID 124 (K): 2.359 0.258 -0.186 -1.809 -0.235 0.508 RESID 125 (K): 2.732 -0.525 1.356 1.621 0.097 0.597 RESID 126 (I): 0.786 -0.249 1.485 0.380 -3.317 0.094 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 121 Average Difference: -0.211 +/- 2.956 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 138 Average Difference: -0.011 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 121 Average Difference: -0.008 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 123 Average Difference: 0.071 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 107 Average Difference: 0.399 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 121 Average Difference: -0.190 +/- 0.454 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 119.581 -5.160 RESID 2 (F): HA 4.205 4.205 4.880 -0.675 RESID 2 (F): C 177.675 177.675 177.036 0.639 RESID 2 (F): CA 59.748 59.748 58.144 1.604 RESID 2 (F): CB 41.014 41.014 39.977 1.037 RESID 2 (F): H 9.501 9.501 8.507 0.994 RESID 3 (T): N 118.304 118.304 115.573 2.731 RESID 3 (T): HA 4.021 4.021 4.341 -0.320 RESID 3 (T): C 173.811 173.811 175.145 -1.334 RESID 3 (T): CA 63.646 63.646 64.199 -0.553 RESID 3 (T): CB 69.230 69.230 69.267 -0.037 RESID 3 (T): H 7.721 7.721 8.008 -0.287 RESID 4 (G): N 113.320 113.320 112.138 1.182 RESID 4 (G): C 169.382 169.382 171.938 -2.556 RESID 4 (G): CA 44.343 44.343 44.566 -0.223 RESID 4 (G): H 8.881 8.881 8.522 0.359 RESID 5 (K): N 120.330 120.330 120.120 0.210 RESID 5 (K): HA 5.255 5.255 5.284 -0.029 RESID 5 (K): C 174.306 174.306 174.851 -0.545 RESID 5 (K): CA 54.232 54.232 54.272 -0.040 RESID 5 (K): CB 35.137 35.137 35.389 -0.252 RESID 5 (K): H 7.914 7.914 8.193 -0.279 RESID 6 (Y): N 122.260 122.260 122.013 0.247 RESID 6 (Y): HA 5.617 5.617 5.854 -0.237 RESID 6 (Y): C 174.519 174.519 175.654 -1.135 RESID 6 (Y): CA 55.158 55.158 56.100 -0.942 RESID 6 (Y): CB 41.637 41.637 42.739 -1.102 RESID 6 (Y): H 9.736 9.736 8.999 0.737 RESID 7 (E): N 122.025 122.025 119.818 2.207 RESID 7 (E): HA 5.096 5.096 4.890 0.206 RESID 7 (E): C 174.888 174.888 175.269 -0.381 RESID 7 (E): CA 53.988 53.988 53.897 0.091 RESID 7 (E): CB 33.716 33.716 34.673 -0.957 RESID 7 (E): H 9.461 9.461 8.491 0.970 RESID 8 (F): N 126.529 126.529 123.194 3.335 RESID 8 (F): HA 4.599 4.599 4.347 0.252 RESID 8 (F): C 172.999 172.999 175.016 -2.017 RESID 8 (F): CA 59.847 59.847 58.947 0.900 RESID 8 (F): CB 40.687 40.687 39.099 1.588 RESID 8 (F): H 7.986 7.986 8.990 -1.004 RESID 9 (E): N 129.046 129.046 128.785 0.261 RESID 9 (E): HA 4.306 4.306 4.273 0.033 RESID 9 (E): C 174.528 174.528 175.759 -1.231 RESID 9 (E): CA 56.545 56.545 56.700 -0.155 RESID 9 (E): CB 32.798 32.798 32.285 0.513 RESID 9 (E): H 9.151 9.151 8.472 0.679 RESID 10 (S): N 111.041 111.041 113.744 -2.703 RESID 10 (S): HA 4.258 4.258 4.583 -0.325 RESID 10 (S): C 171.216 171.216 172.226 -1.010 RESID 10 (S): CA 57.930 57.930 57.013 0.917 RESID 10 (S): CB 64.720 64.720 66.567 -1.847 RESID 10 (S): H 7.612 7.612 8.035 -0.423 RESID 11 (D): N 118.058 118.058 119.216 -1.158 RESID 11 (D): HA 5.500 5.500 5.466 0.034 RESID 11 (D): C 174.845 174.845 174.783 0.062 RESID 11 (D): CA 51.633 51.633 53.243 -1.610 RESID 11 (D): H 8.632 8.632 8.473 0.159 RESID 12 (E): N 117.523 117.523 119.762 -2.239 RESID 12 (E): HA 4.782 4.782 4.536 0.246 RESID 12 (E): C 175.293 175.293 175.248 0.045 RESID 12 (E): CB 33.450 33.450 32.523 0.927 RESID 12 (E): H 8.562 8.562 8.548 0.014 RESID 13 (N): N 118.877 118.877 119.451 -0.574 RESID 13 (N): HA 4.742 4.742 4.528 0.214 RESID 13 (N): C 175.303 175.303 174.665 0.638 RESID 13 (N): CA 53.373 53.373 54.058 -0.685 RESID 13 (N): CB 37.207 37.207 37.245 -0.038 RESID 13 (N): H 9.110 9.110 9.141 -0.031 RESID 14 (Y): N 118.061 118.061 120.214 -2.153 RESID 14 (Y): HA 4.015 4.015 4.154 -0.139 RESID 14 (Y): C 176.581 176.581 176.573 0.008 RESID 14 (Y): CA 62.797 62.797 62.059 0.738 RESID 14 (Y): CB 38.998 38.998 38.832 0.166 RESID 14 (Y): H 8.731 8.731 8.526 0.205 RESID 15 (D): N 115.317 115.317 118.809 -3.492 RESID 15 (D): HA 4.112 4.112 4.324 -0.212 RESID 15 (D): C 178.333 178.333 178.539 -0.206 RESID 15 (D): CA 57.819 57.819 58.525 -0.706 RESID 15 (D): CB 40.410 40.410 40.132 0.278 RESID 15 (D): H 8.316 8.316 8.958 -0.642 RESID 16 (D): N 117.774 117.774 119.581 -1.807 RESID 16 (D): HA 4.392 4.392 4.402 -0.010 RESID 16 (D): C 178.597 178.597 178.173 0.424 RESID 16 (D): CA 56.348 56.348 57.718 -1.370 RESID 16 (D): CB 39.883 39.883 40.831 -0.948 RESID 16 (D): H 8.449 8.449 8.548 -0.099 RESID 17 (F): N 120.363 120.363 120.832 -0.469 RESID 17 (F): HA 4.068 4.068 4.132 -0.064 RESID 17 (F): C 176.755 176.755 177.378 -0.623 RESID 17 (F): CA 61.840 61.840 60.856 0.984 RESID 17 (F): CB 39.794 39.794 39.260 0.534 RESID 17 (F): H 7.931 7.931 7.485 0.446 RESID 18 (V): N 110.180 110.180 115.920 -5.740 RESID 18 (V): HA 3.595 3.595 3.303 0.292 RESID 18 (V): C 178.434 178.434 177.757 0.677 RESID 18 (V): CA 64.697 64.697 66.344 -1.647 RESID 18 (V): CB 29.602 29.602 31.258 -1.656 RESID 18 (V): H 8.294 8.294 8.493 -0.199 RESID 19 (K): N 119.749 119.749 118.773 0.976 RESID 19 (K): HA 4.108 4.108 4.118 -0.010 RESID 19 (K): C 179.796 179.796 178.996 0.800 RESID 19 (K): CA 58.320 58.320 58.030 0.290 RESID 19 (K): CB 31.918 31.918 31.830 0.088 RESID 19 (K): H 7.382 7.382 8.367 -0.985 RESID 20 (K): N 121.187 121.187 119.595 1.592 RESID 20 (K): HA 4.071 4.071 4.102 -0.031 RESID 20 (K): C 179.071 179.071 178.618 0.453 RESID 20 (K): CA 57.347 57.347 58.077 -0.730 RESID 20 (K): CB 30.633 30.633 32.483 -1.850 RESID 20 (K): H 7.718 7.718 7.435 0.283 RESID 21 (I): N 109.363 109.363 111.692 -2.329 RESID 21 (I): HA 4.212 4.212 4.027 0.185 RESID 21 (I): C 176.366 176.366 176.036 0.330 RESID 21 (I): CA 61.610 61.610 61.290 0.320 RESID 21 (I): CB 36.968 36.968 37.898 -0.930 RESID 21 (I): H 7.591 7.591 7.482 0.109 RESID 22 (G): N 107.961 107.961 108.426 -0.465 RESID 22 (G): C 174.877 174.877 174.743 0.134 RESID 22 (G): CA 45.510 45.510 44.980 0.530 RESID 22 (G): H 7.260 7.260 7.306 -0.046 RESID 23 (L): N 120.597 120.597 122.373 -1.776 RESID 23 (L): HA 4.207 4.207 4.516 -0.309 RESID 23 (L): CA 52.923 52.923 52.492 0.431 RESID 23 (L): CB 42.241 42.241 42.731 -0.490 RESID 23 (L): H 7.314 7.314 7.767 -0.453 RESID 24 (P): HA 4.537 4.537 4.501 0.036 RESID 24 (P): C 177.702 177.702 177.588 0.114 RESID 24 (P): CA 61.891 61.891 62.509 -0.618 RESID 24 (P): CB 32.260 32.260 32.674 -0.414 RESID 25 (A): N 123.142 123.142 127.219 -4.077 RESID 25 (A): HA 3.935 3.935 3.925 0.010 RESID 25 (A): C 179.461 179.461 179.832 -0.371 RESID 25 (A): CA 55.314 55.314 55.296 0.018 RESID 25 (A): CB 18.220 18.220 18.463 -0.243 RESID 25 (A): H 8.738 8.738 8.789 -0.051 RESID 26 (D): N 115.440 115.440 116.375 -0.935 RESID 26 (D): HA 4.379 4.379 4.372 0.007 RESID 26 (D): C 179.291 179.291 178.017 1.274 RESID 26 (D): CA 56.015 56.015 57.512 -1.497 RESID 26 (D): CB 38.136 38.136 40.636 -2.499 RESID 26 (D): H 8.971 8.971 8.722 0.249 RESID 27 (K): N 122.292 122.292 117.537 4.755 RESID 27 (K): HA 4.160 4.160 4.319 -0.159 RESID 27 (K): C 177.758 177.758 178.689 -0.931 RESID 27 (K): CA 58.022 58.022 57.084 0.938 RESID 27 (K): CB 31.334 31.334 32.685 -1.351 RESID 27 (K): H 7.434 7.434 7.538 -0.104 RESID 28 (I): N 119.737 119.737 121.649 -1.912 RESID 28 (I): HA 3.586 3.586 3.871 -0.285 RESID 28 (I): C 180.386 180.386 178.532 1.854 RESID 28 (I): CA 65.027 65.027 65.603 -0.576 RESID 28 (I): CB 37.002 37.002 38.203 -1.201 RESID 28 (I): H 8.016 8.016 8.578 -0.562 RESID 29 (E): N 117.216 117.216 117.880 -0.664 RESID 29 (E): HA 4.294 4.294 4.169 0.125 RESID 29 (E): C 179.024 179.024 178.656 0.368 RESID 29 (E): CA 58.139 58.139 58.610 -0.471 RESID 29 (E): CB 28.028 28.028 29.649 -1.621 RESID 29 (E): H 7.755 7.755 8.229 -0.474 RESID 30 (M): N 119.183 119.183 119.450 -0.267 RESID 30 (M): HA 4.194 4.194 4.508 -0.314 RESID 30 (M): C 177.683 177.683 176.583 1.100 RESID 30 (M): CA 58.150 58.150 56.351 1.799 RESID 30 (M): CB 33.162 33.162 33.280 -0.118 RESID 30 (M): H 7.659 7.659 7.671 -0.012 RESID 31 (G): N 102.603 102.603 105.214 -2.611 RESID 31 (G): C 172.264 172.264 173.255 -0.991 RESID 31 (G): CA 45.433 45.433 44.696 0.737 RESID 31 (G): H 7.839 7.839 8.527 -0.688 RESID 32 (R): N 121.453 121.453 119.162 2.291 RESID 32 (R): HA 3.072 3.072 4.143 -1.071 RESID 32 (R): C 175.932 175.932 174.991 0.941 RESID 32 (R): CA 56.894 56.894 55.050 1.843 RESID 32 (R): CB 29.004 29.004 30.995 -1.991 RESID 32 (R): H 6.954 6.954 7.585 -0.631 RESID 33 (N): N 127.905 127.905 116.235 11.670 RESID 33 (N): HA 4.066 4.066 4.184 -0.118 RESID 33 (N): C 173.939 173.939 174.373 -0.434 RESID 33 (N): CA 53.539 53.539 54.121 -0.582 RESID 33 (N): CB 37.017 37.017 37.227 -0.210 RESID 33 (N): H 8.990 8.990 8.469 0.521 RESID 34 (C): N 116.649 116.649 117.588 -0.939 RESID 34 (C): HA 4.018 4.018 4.351 -0.333 RESID 34 (C): C 175.384 175.384 174.682 0.702 RESID 34 (C): CA 57.216 57.216 58.339 -1.123 RESID 34 (C): CB 27.200 27.200 29.365 -2.165 RESID 34 (C): H 7.443 7.443 7.595 -0.152 RESID 35 (K): N 130.727 130.727 122.753 7.974 RESID 35 (K): HA 4.296 4.296 4.476 -0.180 RESID 35 (K): C 175.272 175.272 174.930 0.342 RESID 35 (K): CA 55.577 55.577 55.393 0.184 RESID 35 (K): CB 29.487 29.487 31.330 -1.843 RESID 35 (K): H 8.691 8.691 8.319 0.372 RESID 36 (I): N 125.658 125.658 125.801 -0.143 RESID 36 (I): HA 4.010 4.010 4.692 -0.682 RESID 36 (I): C 177.115 177.115 176.155 0.960 RESID 36 (I): CA 62.608 62.608 60.654 1.954 RESID 36 (I): CB 39.739 39.739 38.721 1.018 RESID 36 (I): H 7.658 7.658 7.801 -0.143 RESID 37 (V): N 130.730 130.730 130.051 0.679 RESID 37 (V): HA 5.105 5.105 4.831 0.274 RESID 37 (V): C 175.295 175.295 176.044 -0.749 RESID 37 (V): CA 60.845 60.845 61.924 -1.079 RESID 37 (V): CB 33.716 33.716 32.757 0.959 RESID 37 (V): H 7.909 7.909 8.693 -0.784 RESID 38 (T): N 127.066 127.066 125.070 1.996 RESID 38 (T): HA 5.405 5.405 5.497 -0.092 RESID 38 (T): C 174.035 174.035 173.956 0.079 RESID 38 (T): CA 61.303 61.303 61.055 0.248 RESID 38 (T): CB 70.474 70.474 69.727 0.747 RESID 38 (T): H 9.393 9.393 9.293 0.100 RESID 39 (E): N 126.804 126.804 129.366 -2.562 RESID 39 (E): HA 5.216 5.216 4.670 0.546 RESID 39 (E): C 174.379 174.379 174.984 -0.605 RESID 39 (E): CA 54.232 54.232 55.982 -1.750 RESID 39 (E): CB 32.531 32.531 31.138 1.393 RESID 39 (E): H 9.728 9.728 8.820 0.908 RESID 40 (V): N 125.405 125.405 126.963 -1.558 RESID 40 (V): HA 4.859 4.859 5.262 -0.403 RESID 40 (V): C 176.139 176.139 175.179 0.960 RESID 40 (V): CA 60.091 60.091 60.653 -0.562 RESID 40 (V): CB 33.952 33.952 34.054 -0.102 RESID 40 (V): H 9.326 9.326 8.995 0.331 RESID 41 (V): N 127.197 127.197 127.359 -0.162 RESID 41 (V): HA 4.144 4.144 4.401 -0.257 RESID 41 (V): C 173.604 173.604 174.461 -0.857 RESID 41 (V): CA 62.522 62.522 60.073 2.449 RESID 41 (V): CB 33.757 33.757 33.452 0.305 RESID 41 (V): H 8.811 8.811 8.089 0.722 RESID 42 (Q): N 130.317 130.317 126.627 3.690 RESID 42 (Q): HA 4.430 4.430 4.136 0.294 RESID 42 (Q): C 174.239 174.239 174.995 -0.756 RESID 42 (Q): CA 52.960 52.960 56.116 -3.156 RESID 42 (Q): CB 29.877 29.877 29.038 0.840 RESID 42 (Q): H 8.345 8.345 8.772 -0.427 RESID 43 (N): N 125.513 125.513 126.913 -1.400 RESID 43 (N): HA 4.826 4.826 4.823 0.003 RESID 43 (N): C 175.350 175.350 175.141 0.209 RESID 43 (N): CA 51.303 51.303 51.356 -0.053 RESID 43 (N): CB 39.051 39.051 38.509 0.542 RESID 43 (N): H 8.772 8.772 7.974 0.798 RESID 44 (G): N 115.694 115.694 111.641 4.053 RESID 44 (G): C 173.199 173.199 174.955 -1.756 RESID 44 (G): CA 46.964 46.964 46.807 0.157 RESID 44 (G): H 9.187 9.187 8.370 0.817 RESID 45 (N): N 125.520 125.520 123.833 1.687 RESID 45 (N): HA 4.991 4.991 4.846 0.145 RESID 45 (N): C 173.822 173.822 172.945 0.877 RESID 45 (N): CA 52.215 52.215 52.405 -0.190 RESID 45 (N): CB 38.700 38.700 40.161 -1.461 RESID 45 (N): H 8.854 8.854 8.308 0.546 RESID 46 (D): N 120.842 120.842 120.720 0.122 RESID 46 (D): HA 5.185 5.185 5.237 -0.052 RESID 46 (D): C 174.705 174.705 174.152 0.553 RESID 46 (D): CA 53.658 53.658 52.730 0.928 RESID 46 (D): CB 41.025 41.025 41.966 -0.941 RESID 46 (D): H 7.921 7.921 7.685 0.236 RESID 47 (F): N 121.470 121.470 125.031 -3.561 RESID 47 (F): HA 5.161 5.161 5.237 -0.076 RESID 47 (F): C 177.125 177.125 175.871 1.254 RESID 47 (F): CA 56.591 56.591 55.555 1.036 RESID 47 (F): CB 44.035 44.035 41.373 2.663 RESID 47 (F): H 9.263 9.263 8.332 0.931 RESID 48 (T): N 116.950 116.950 116.237 0.713 RESID 48 (T): HA 4.861 4.861 4.555 0.306 RESID 48 (T): C 172.499 172.499 173.980 -1.481 RESID 48 (T): CA 62.943 62.943 61.580 1.363 RESID 48 (T): CB 70.360 70.360 69.093 1.267 RESID 48 (T): H 8.831 8.831 8.388 0.443 RESID 49 (W): N 132.266 132.266 128.834 3.432 RESID 49 (W): HA 4.955 4.955 4.965 -0.010 RESID 49 (W): C 175.842 175.842 174.956 0.886 RESID 49 (W): CA 57.286 57.286 56.447 0.839 RESID 49 (W): CB 31.894 31.894 31.646 0.248 RESID 49 (W): H 9.914 9.914 9.271 0.643 RESID 50 (T): N 131.707 131.707 123.406 8.301 RESID 50 (T): HA 5.928 5.928 4.854 1.074 RESID 50 (T): C 173.408 173.408 173.240 0.168 RESID 50 (T): CA 60.993 60.993 61.782 -0.789 RESID 50 (T): CB 70.957 70.957 69.903 1.054 RESID 50 (T): H 9.524 9.524 8.421 1.103 RESID 51 (Q): N 124.680 124.680 126.748 -2.068 RESID 51 (Q): HA 5.056 5.056 5.382 -0.326 RESID 51 (Q): C 175.328 175.328 174.815 0.513 RESID 51 (Q): CA 56.309 56.309 54.466 1.843 RESID 51 (Q): CB 29.046 29.046 30.928 -1.882 RESID 51 (Q): H 9.456 9.456 9.299 0.157 RESID 52 (H): N 122.268 122.268 124.395 -2.127 RESID 52 (H): HA 5.051 5.051 4.908 0.143 RESID 52 (H): C 174.819 174.819 174.084 0.735 RESID 52 (H): CA 54.039 54.039 54.952 -0.913 RESID 52 (H): CB 29.432 29.432 32.450 -3.018 RESID 52 (H): H 9.534 9.534 9.171 0.363 RESID 53 (F): N 129.837 129.837 124.052 5.785 RESID 53 (F): HA 4.584 4.584 4.914 -0.330 RESID 53 (F): CA 56.312 56.312 54.554 1.758 RESID 53 (F): CB 40.660 40.660 42.114 -1.454 RESID 53 (F): H 8.641 8.641 8.692 -0.051 RESID 54 (P): HA 4.291 4.291 4.348 -0.057 RESID 54 (P): C 177.389 177.389 176.875 0.514 RESID 54 (P): CA 63.569 63.569 63.015 0.554 RESID 54 (P): CB 30.471 30.471 30.878 -0.407 RESID 55 (G): N 113.867 113.867 113.308 0.559 RESID 55 (G): C 175.164 175.164 174.261 0.903 RESID 55 (G): CA 45.258 45.258 45.257 0.001 RESID 55 (G): H 8.926 8.926 8.661 0.265 RESID 56 (G): N 108.877 108.877 108.082 0.795 RESID 56 (G): C 174.054 174.054 172.738 1.316 RESID 56 (G): CA 44.534 44.534 44.939 -0.405 RESID 56 (G): H 8.426 8.426 7.706 0.720 RESID 57 (R): N 123.871 123.871 119.018 4.853 RESID 57 (R): HA 4.483 4.483 4.469 0.014 RESID 57 (R): C 176.728 176.728 175.902 0.826 RESID 57 (R): CA 56.217 56.217 56.260 -0.043 RESID 57 (R): CB 31.388 31.388 30.652 0.736 RESID 57 (R): H 8.474 8.474 8.261 0.213 RESID 58 (T): N 122.156 122.156 115.831 6.325 RESID 58 (T): HA 5.299 5.299 4.791 0.508 RESID 58 (T): C 174.092 174.092 174.618 -0.526 RESID 58 (T): CA 62.125 62.125 61.276 0.849 RESID 58 (T): CB 70.339 70.339 70.634 -0.295 RESID 58 (T): H 8.818 8.818 8.302 0.516 RESID 59 (T): N 127.287 127.287 122.169 5.118 RESID 59 (T): HA 4.505 4.505 4.700 -0.195 RESID 59 (T): C 172.626 172.626 172.996 -0.370 RESID 59 (T): CA 62.163 62.163 61.733 0.430 RESID 59 (T): CB 70.565 70.565 72.440 -1.875 RESID 59 (T): H 9.281 9.281 9.033 0.248 RESID 60 (T): N 123.658 123.658 121.573 2.085 RESID 60 (T): HA 5.105 5.105 5.196 -0.091 RESID 60 (T): C 172.453 172.453 173.271 -0.818 RESID 60 (T): CA 61.277 61.277 61.533 -0.256 RESID 60 (T): CB 70.432 70.432 70.602 -0.170 RESID 60 (T): H 8.952 8.952 8.700 0.252 RESID 61 (N): N 124.292 124.292 124.985 -0.693 RESID 61 (N): HA 5.384 5.384 5.162 0.222 RESID 61 (N): C 173.609 173.609 173.932 -0.323 RESID 61 (N): CA 52.190 52.190 52.255 -0.065 RESID 61 (N): CB 43.987 43.987 41.451 2.536 RESID 61 (N): H 8.848 8.848 9.302 -0.454 RESID 62 (S): N 118.046 118.046 117.042 1.004 RESID 62 (S): HA 5.659 5.659 5.144 0.515 RESID 62 (S): C 172.545 172.545 173.454 -0.909 RESID 62 (S): CA 56.974 56.974 57.529 -0.555 RESID 62 (S): CB 64.719 64.719 64.735 -0.016 RESID 62 (S): H 8.986 8.986 8.599 0.387 RESID 63 (F): N 118.769 118.769 119.290 -0.521 RESID 63 (F): HA 5.016 5.016 4.990 0.026 RESID 63 (F): C 172.500 172.500 173.557 -1.057 RESID 63 (F): CA 55.793 55.793 56.483 -0.690 RESID 63 (F): CB 39.459 39.459 41.415 -1.956 RESID 63 (F): H 8.514 8.514 8.083 0.431 RESID 64 (T): N 120.318 120.318 118.627 1.691 RESID 64 (T): HA 5.617 5.617 4.944 0.673 RESID 64 (T): C 175.240 175.240 174.499 0.741 RESID 64 (T): CA 60.409 60.409 61.017 -0.608 RESID 64 (T): CB 71.213 71.213 70.669 0.543 RESID 64 (T): H 9.743 9.743 8.550 1.193 RESID 65 (I): N 127.640 127.640 127.087 0.553 RESID 65 (I): HA 4.089 4.089 3.861 0.228 RESID 65 (I): C 176.477 176.477 177.441 -0.964 RESID 65 (I): CA 59.299 59.299 61.703 -2.404 RESID 65 (I): CB 35.445 35.445 36.337 -0.892 RESID 65 (I): H 8.961 8.961 9.028 -0.067 RESID 66 (D): N 117.361 117.361 124.021 -6.660 RESID 66 (D): HA 4.080 4.080 4.225 -0.145 RESID 66 (D): C 174.730 174.730 174.296 0.434 RESID 66 (D): CA 57.150 57.150 56.029 1.121 RESID 66 (D): CB 38.442 38.442 40.607 -2.165 RESID 66 (D): H 9.264 9.264 9.252 0.012 RESID 67 (K): N 121.171 121.171 119.253 1.918 RESID 67 (K): HA 4.805 4.805 4.608 0.197 RESID 67 (K): C 175.115 175.115 174.749 0.366 RESID 67 (K): CA 53.900 53.900 54.422 -0.522 RESID 67 (K): CB 34.256 34.256 35.382 -1.126 RESID 67 (K): H 8.185 8.185 7.809 0.376 RESID 68 (E): N 130.373 130.373 124.323 6.050 RESID 68 (E): HA 4.194 4.194 4.598 -0.404 RESID 68 (E): C 175.449 175.449 175.256 0.193 RESID 68 (E): CA 58.343 58.343 55.979 2.364 RESID 68 (E): H 8.879 8.879 8.637 0.242 RESID 69 (A): N 130.113 130.113 125.891 4.222 RESID 69 (A): HA 4.924 4.924 4.658 0.266 RESID 69 (A): C 175.797 175.797 175.604 0.193 RESID 69 (A): CA 50.151 50.151 50.658 -0.507 RESID 69 (A): CB 22.239 22.239 22.912 -0.673 RESID 69 (A): H 8.864 8.864 8.951 -0.087 RESID 70 (D): N 120.889 120.889 123.548 -2.659 RESID 70 (D): HA 4.852 4.852 4.839 0.013 RESID 70 (D): C 175.541 175.541 175.279 0.262 RESID 70 (D): CA 54.211 54.211 54.633 -0.422 RESID 70 (D): CB 41.052 41.052 40.995 0.057 RESID 70 (D): H 8.319 8.319 8.604 -0.285 RESID 71 (M): N 125.005 125.005 122.335 2.670 RESID 71 (M): HA 4.743 4.743 4.832 -0.089 RESID 71 (M): C 174.047 174.047 173.754 0.293 RESID 71 (M): CA 54.265 54.265 53.818 0.447 RESID 71 (M): CB 39.844 39.844 36.729 3.115 RESID 71 (M): H 8.796 8.796 8.610 0.186 RESID 72 (E): N 118.909 118.909 119.919 -1.010 RESID 72 (E): HA 5.613 5.613 5.502 0.111 RESID 72 (E): C 176.109 176.109 175.135 0.974 RESID 72 (E): CA 53.790 53.790 54.739 -0.949 RESID 72 (E): CB 33.986 33.986 33.528 0.458 RESID 72 (E): H 9.225 9.225 8.265 0.960 RESID 73 (T): N 109.667 109.667 116.914 -7.247 RESID 73 (T): HA 4.538 4.538 4.748 -0.210 RESID 73 (T): C 176.660 176.660 176.037 0.623 RESID 73 (T): CA 59.666 59.666 60.187 -0.520 RESID 73 (T): CB 69.710 69.710 70.512 -0.802 RESID 73 (T): H 8.904 8.904 8.622 0.282 RESID 74 (M): N 117.519 117.519 118.632 -1.113 RESID 74 (M): HA 4.776 4.776 4.339 0.437 RESID 74 (M): C 176.641 176.641 176.887 -0.246 RESID 74 (M): CA 58.631 58.631 57.706 0.925 RESID 74 (M): H 8.206 8.206 8.512 -0.306 RESID 75 (G): N 103.810 103.810 103.679 0.131 RESID 75 (G): C 173.956 173.956 175.257 -1.301 RESID 75 (G): CA 43.728 43.728 44.705 -0.977 RESID 75 (G): H 8.067 8.067 7.552 0.515 RESID 76 (G): N 108.498 108.498 109.109 -0.611 RESID 76 (G): C 173.267 173.267 174.500 -1.233 RESID 76 (G): CA 44.563 44.563 44.763 -0.200 RESID 76 (G): H 7.702 7.702 7.595 0.107 RESID 77 (R): N 121.161 121.161 120.789 0.372 RESID 77 (R): HA 4.348 4.348 4.492 -0.144 RESID 77 (R): C 176.083 176.083 175.615 0.468 RESID 77 (R): CA 55.350 55.350 55.179 0.171 RESID 77 (R): CB 30.904 30.904 31.246 -0.342 RESID 77 (R): H 7.328 7.328 7.724 -0.396 RESID 78 (K): N 126.790 126.790 125.434 1.356 RESID 78 (K): HA 5.147 5.147 4.929 0.218 RESID 78 (K): C 176.961 176.961 176.041 0.920 RESID 78 (K): CA 55.487 55.487 55.357 0.130 RESID 78 (K): CB 32.769 32.769 32.855 -0.085 RESID 78 (K): H 8.771 8.771 8.685 0.086 RESID 79 (F): N 119.480 119.480 121.983 -2.503 RESID 79 (F): HA 4.898 4.898 4.980 -0.082 RESID 79 (F): C 171.587 171.587 173.335 -1.748 RESID 79 (F): CA 55.817 55.817 56.377 -0.560 RESID 79 (F): CB 40.702 40.702 41.238 -0.536 RESID 79 (F): H 8.794 8.794 8.451 0.343 RESID 80 (K): N 119.760 119.760 119.576 0.184 RESID 80 (K): HA 5.460 5.460 5.362 0.098 RESID 80 (K): C 176.538 176.538 175.671 0.867 RESID 80 (K): CA 53.988 53.988 55.066 -1.078 RESID 80 (K): CB 35.754 35.754 35.478 0.276 RESID 80 (K): H 8.414 8.414 8.458 -0.044 RESID 81 (A): N 121.171 121.171 126.532 -5.361 RESID 81 (A): HA 4.738 4.738 4.589 0.149 RESID 81 (A): C 175.290 175.290 174.971 0.319 RESID 81 (A): CA 51.262 51.262 51.212 0.050 RESID 81 (A): CB 22.568 22.568 21.971 0.597 RESID 81 (A): H 8.525 8.525 8.787 -0.262 RESID 82 (T): N 117.970 117.970 116.080 1.890 RESID 82 (T): HA 4.292 4.292 4.783 -0.491 RESID 82 (T): C 172.556 172.556 173.557 -1.001 RESID 82 (T): CA 61.640 61.640 61.525 0.115 RESID 82 (T): CB 68.485 68.485 69.812 -1.327 RESID 82 (T): H 8.448 8.448 8.415 0.033 RESID 83 (V): N 131.564 131.564 123.923 7.641 RESID 83 (V): HA 3.784 3.784 4.601 -0.817 RESID 83 (V): C 174.167 174.167 174.635 -0.468 RESID 83 (V): CA 62.059 62.059 60.266 1.793 RESID 83 (V): CB 31.076 31.076 34.035 -2.959 RESID 83 (V): H 9.722 9.722 7.928 1.794 RESID 84 (K): N 125.930 125.930 122.807 3.123 RESID 84 (K): HA 4.851 4.851 4.764 0.087 RESID 84 (K): C 175.025 175.025 174.062 0.963 RESID 84 (K): CA 54.213 54.213 54.527 -0.314 RESID 84 (K): CB 35.076 35.076 35.737 -0.661 RESID 84 (K): H 8.541 8.541 9.174 -0.633 RESID 85 (M): N 119.366 119.366 120.443 -1.077 RESID 85 (M): HA 5.517 5.517 5.296 0.221 RESID 85 (M): C 175.698 175.698 175.410 0.288 RESID 85 (M): CA 54.256 54.256 54.742 -0.486 RESID 85 (M): CB 35.406 35.406 36.157 -0.751 RESID 85 (M): H 8.992 8.992 8.487 0.505 RESID 86 (E): N 125.741 125.741 123.135 2.606 RESID 86 (E): HA 4.654 4.654 4.609 0.045 RESID 86 (E): C 177.223 177.223 176.591 0.632 RESID 86 (E): CA 54.213 54.213 55.914 -1.701 RESID 86 (E): CB 31.578 31.578 30.004 1.574 RESID 86 (E): H 9.063 9.063 9.086 -0.023 RESID 87 (G): N 117.720 117.720 112.924 4.796 RESID 87 (G): C 175.275 175.275 175.369 -0.094 RESID 87 (G): CA 46.902 46.902 44.807 2.095 RESID 87 (G): H 9.300 9.300 8.953 0.347 RESID 88 (G): N 109.070 109.070 105.655 3.415 RESID 88 (G): C 172.863 172.863 173.796 -0.933 RESID 88 (G): CA 44.853 44.853 45.043 -0.190 RESID 88 (G): H 8.739 8.739 8.396 0.343 RESID 89 (K): N 120.150 120.150 118.465 1.685 RESID 89 (K): HA 5.113 5.113 5.131 -0.018 RESID 89 (K): C 175.487 175.487 175.546 -0.059 RESID 89 (K): CA 54.363 54.363 54.517 -0.154 RESID 89 (K): CB 33.753 33.753 34.790 -1.037 RESID 89 (K): H 7.853 7.853 7.528 0.325 RESID 90 (I): N 124.537 124.537 125.940 -1.403 RESID 90 (I): HA 4.489 4.489 4.391 0.098 RESID 90 (I): C 175.679 175.679 175.071 0.608 RESID 90 (I): CA 60.930 60.930 61.310 -0.380 RESID 90 (I): CB 38.367 38.367 37.483 0.884 RESID 90 (I): H 9.081 9.081 8.609 0.472 RESID 91 (V): N 124.871 124.871 128.434 -3.563 RESID 91 (V): HA 4.591 4.591 5.292 -0.701 RESID 91 (V): C 173.890 173.890 173.505 0.385 RESID 91 (V): CA 60.743 60.743 58.606 2.137 RESID 91 (V): CB 35.279 35.279 35.611 -0.332 RESID 91 (V): H 8.786 8.786 8.835 -0.049 RESID 92 (A): N 129.590 129.590 130.473 -0.883 RESID 92 (A): HA 4.563 4.563 4.676 -0.113 RESID 92 (A): C 173.855 173.855 175.227 -1.372 RESID 92 (A): CA 49.864 49.864 49.810 0.054 RESID 92 (A): CB 21.948 21.948 22.085 -0.137 RESID 92 (A): H 9.228 9.228 8.993 0.235 RESID 93 (D): N 121.654 121.654 122.149 -0.495 RESID 93 (D): HA 5.342 5.342 4.816 0.526 RESID 93 (D): C 173.521 173.521 174.675 -1.154 RESID 93 (D): CA 53.658 53.658 53.923 -0.265 RESID 93 (D): CB 44.462 44.462 42.287 2.175 RESID 93 (D): H 8.326 8.326 7.744 0.582 RESID 94 (F): N 122.296 122.296 123.256 -0.960 RESID 94 (F): HA 5.024 5.024 4.824 0.200 RESID 94 (F): CA 53.952 53.952 55.614 -1.662 RESID 94 (F): CB 38.958 38.958 42.549 -3.591 RESID 94 (F): H 8.776 8.776 7.871 0.905 RESID 95 (P): HA 4.396 4.396 4.505 -0.109 RESID 95 (P): C 177.375 177.375 176.556 0.819 RESID 95 (P): CA 64.386 64.386 63.870 0.516 RESID 95 (P): CB 30.432 30.432 31.204 -0.772 RESID 96 (N): N 120.924 120.924 117.786 3.138 RESID 96 (N): HA 4.619 4.619 4.409 0.210 RESID 96 (N): C 174.189 174.189 173.805 0.384 RESID 96 (N): CA 53.442 53.442 54.916 -1.474 RESID 96 (N): CB 38.069 38.069 37.643 0.426 RESID 96 (N): H 9.183 9.183 9.030 0.153 RESID 97 (Y): N 120.943 120.943 119.955 0.988 RESID 97 (Y): HA 4.804 4.804 5.751 -0.947 RESID 97 (Y): C 172.713 172.713 173.772 -1.059 RESID 97 (Y): CA 59.314 59.314 56.511 2.804 RESID 97 (Y): CB 40.512 40.512 41.731 -1.219 RESID 97 (Y): H 8.066 8.066 7.416 0.650 RESID 98 (H): N 128.370 128.370 128.374 -0.004 RESID 98 (H): HA 5.466 5.466 5.147 0.319 RESID 98 (H): C 172.821 172.821 173.295 -0.474 RESID 98 (H): CA 54.311 54.311 54.580 -0.269 RESID 98 (H): CB 31.053 31.053 31.626 -0.573 RESID 98 (H): H 8.786 8.786 8.503 0.283 RESID 99 (H): N 130.146 130.146 129.356 0.790 RESID 99 (H): HA 5.689 5.689 5.334 0.355 RESID 99 (H): C 173.405 173.405 173.899 -0.494 RESID 99 (H): CA 55.101 55.101 54.486 0.615 RESID 99 (H): CB 34.888 34.888 31.297 3.591 RESID 99 (H): H 8.963 8.963 8.275 0.688 RESID 100 (T): N 117.843 117.843 119.567 -1.724 RESID 100 (T): HA 5.597 5.597 5.516 0.081 RESID 100 (T): C 172.563 172.563 172.662 -0.099 RESID 100 (T): CA 57.863 57.863 59.758 -1.895 RESID 100 (T): CB 71.830 71.830 71.688 0.142 RESID 100 (T): H 8.871 8.871 8.532 0.339 RESID 101 (A): N 121.591 121.591 127.193 -5.602 RESID 101 (A): HA 5.318 5.318 4.984 0.334 RESID 101 (A): C 175.540 175.540 175.442 0.098 RESID 101 (A): CA 50.320 50.320 50.370 -0.050 RESID 101 (A): CB 22.819 22.819 21.788 1.031 RESID 101 (A): H 8.825 8.825 8.840 -0.015 RESID 102 (E): N 118.491 118.491 121.202 -2.711 RESID 102 (E): HA 5.194 5.194 5.060 0.134 RESID 102 (E): C 172.497 172.497 174.252 -1.755 RESID 102 (E): CA 53.879 53.879 54.757 -0.878 RESID 102 (E): H 8.785 8.785 8.093 0.692 RESID 103 (I): N 121.813 121.813 120.695 1.118 RESID 103 (I): HA 5.129 5.129 5.091 0.038 RESID 103 (I): C 177.119 177.119 175.819 1.300 RESID 103 (I): CA 56.631 56.631 59.464 -2.833 RESID 103 (I): CB 34.564 34.564 37.772 -3.208 RESID 103 (I): H 8.442 8.442 8.591 -0.149 RESID 104 (S): N 122.295 122.295 123.638 -1.343 RESID 104 (S): HA 4.783 4.783 4.652 0.131 RESID 104 (S): CA 55.521 55.521 57.434 -1.913 RESID 104 (S): CB 63.426 63.426 63.932 -0.506 RESID 104 (S): H 9.119 9.119 9.084 0.035 RESID 105 (G): C 175.730 175.730 174.999 0.731 RESID 105 (G): CA 46.925 46.925 44.846 2.079 RESID 106 (G): N 105.123 105.123 105.887 -0.764 RESID 106 (G): C 173.229 173.229 173.682 -0.453 RESID 106 (G): CA 44.771 44.771 45.060 -0.289 RESID 106 (G): H 8.476 8.476 8.266 0.210 RESID 107 (K): N 119.187 119.187 117.971 1.216 RESID 107 (K): HA 4.856 4.856 4.694 0.162 RESID 107 (K): C 174.072 174.072 174.354 -0.282 RESID 107 (K): CA 54.240 54.240 54.733 -0.493 RESID 107 (K): CB 34.508 34.508 36.132 -1.624 RESID 107 (K): H 7.639 7.639 7.387 0.252 RESID 108 (L): N 122.725 122.725 126.279 -3.554 RESID 108 (L): HA 4.793 4.793 4.992 -0.199 RESID 108 (L): C 174.906 174.906 174.924 -0.018 RESID 108 (L): CA 54.275 54.275 54.344 -0.070 RESID 108 (L): CB 42.801 42.801 42.476 0.325 RESID 108 (L): H 8.481 8.481 8.598 -0.117 RESID 109 (V): N 130.844 130.844 126.873 3.971 RESID 109 (V): HA 4.953 4.953 4.908 0.045 RESID 109 (V): C 176.004 176.004 174.123 1.881 RESID 109 (V): CA 61.541 61.541 59.876 1.665 RESID 109 (V): CB 32.721 32.721 33.741 -1.020 RESID 109 (V): H 9.391 9.391 8.829 0.562 RESID 110 (E): N 130.618 130.618 129.797 0.821 RESID 110 (E): HA 5.393 5.393 5.150 0.243 RESID 110 (E): C 175.537 175.537 174.734 0.803 RESID 110 (E): CA 53.476 53.476 54.189 -0.713 RESID 110 (E): H 9.386 9.386 8.610 0.776 RESID 111 (I): N 126.952 126.952 127.439 -0.487 RESID 111 (I): HA 4.910 4.910 4.800 0.110 RESID 111 (I): C 175.156 175.156 174.802 0.354 RESID 111 (I): CA 59.562 59.562 60.148 -0.586 RESID 111 (I): CB 39.029 39.029 40.169 -1.140 RESID 111 (I): H 8.912 8.912 8.901 0.011 RESID 112 (S): N 125.389 125.389 123.489 1.900 RESID 112 (S): HA 5.524 5.524 5.694 -0.170 RESID 112 (S): C 172.120 172.120 174.483 -2.363 RESID 112 (S): CA 55.756 55.756 56.070 -0.314 RESID 112 (S): CB 64.025 64.025 64.928 -0.903 RESID 112 (S): H 9.495 9.495 9.150 0.345 RESID 113 (T): N 119.329 119.329 121.744 -2.415 RESID 113 (T): HA 5.633 5.633 5.146 0.487 RESID 113 (T): C 174.911 174.911 174.384 0.527 RESID 113 (T): CA 60.362 60.362 61.830 -1.468 RESID 113 (T): CB 70.377 70.377 69.798 0.579 RESID 113 (T): H 9.274 9.274 8.614 0.660 RESID 114 (S): N 121.027 121.027 120.500 0.527 RESID 114 (S): HA 4.479 4.479 5.213 -0.734 RESID 114 (S): C 174.507 174.507 174.899 -0.392 RESID 114 (S): CA 57.423 57.423 56.706 0.717 RESID 114 (S): CB 64.798 64.798 63.834 0.964 RESID 114 (S): H 8.657 8.657 8.998 -0.341 RESID 115 (S): N 122.405 122.405 122.008 0.397 RESID 115 (S): HA 4.092 4.092 3.960 0.132 RESID 115 (S): C 174.387 174.387 174.062 0.325 RESID 115 (S): CA 58.417 58.417 59.647 -1.230 RESID 115 (S): CB 61.860 61.860 61.986 -0.126 RESID 115 (S): H 9.265 9.265 9.270 -0.005 RESID 116 (G): N 103.741 103.741 104.595 -0.854 RESID 116 (G): C 173.618 173.618 174.053 -0.435 RESID 116 (G): CA 44.584 44.584 44.586 -0.002 RESID 116 (G): H 8.730 8.730 8.350 0.380 RESID 117 (V): N 123.819 123.819 124.755 -0.936 RESID 117 (V): HA 4.242 4.242 4.181 0.061 RESID 117 (V): C 173.712 173.712 175.185 -1.473 RESID 117 (V): CA 61.946 61.946 62.294 -0.348 RESID 117 (V): CB 32.244 32.244 31.968 0.276 RESID 117 (V): H 8.177 8.177 7.908 0.269 RESID 118 (V): N 127.074 127.074 128.521 -1.447 RESID 118 (V): HA 4.519 4.519 4.159 0.360 RESID 118 (V): C 174.793 174.793 174.879 -0.086 RESID 118 (V): CA 61.227 61.227 61.324 -0.097 RESID 118 (V): CB 32.503 32.503 30.931 1.572 RESID 118 (V): H 8.441 8.441 8.564 -0.123 RESID 119 (Y): N 131.178 131.178 130.811 0.367 RESID 119 (Y): HA 5.095 5.095 4.809 0.286 RESID 119 (Y): C 173.029 173.029 173.533 -0.504 RESID 119 (Y): CA 54.862 54.862 56.260 -1.398 RESID 119 (Y): CB 40.213 40.213 40.898 -0.685 RESID 119 (Y): H 9.315 9.315 9.104 0.211 RESID 120 (K): N 126.654 126.654 127.215 -0.561 RESID 120 (K): HA 4.922 4.922 5.274 -0.352 RESID 120 (K): C 173.813 173.813 174.586 -0.773 RESID 120 (K): CA 53.685 53.685 54.150 -0.465 RESID 120 (K): CB 36.014 36.014 36.379 -0.365 RESID 120 (K): H 7.342 7.342 8.331 -0.989 RESID 121 (R): N 124.124 124.124 121.567 2.557 RESID 121 (R): HA 4.798 4.798 4.999 -0.201 RESID 121 (R): C 174.874 174.874 174.869 0.005 RESID 121 (R): CB 34.257 34.257 33.055 1.202 RESID 121 (R): H 9.087 9.087 8.869 0.218 RESID 122 (T): N 122.859 122.859 122.302 0.557 RESID 122 (T): HA 5.224 5.224 5.256 -0.032 RESID 122 (T): C 174.321 174.321 174.105 0.216 RESID 122 (T): CA 62.177 62.177 61.966 0.211 RESID 122 (T): CB 69.459 69.459 70.247 -0.788 RESID 122 (T): H 9.358 9.358 8.827 0.531 RESID 123 (S): N 123.389 123.389 122.403 0.986 RESID 123 (S): HA 5.196 5.196 5.484 -0.288 RESID 123 (S): C 172.464 172.464 173.553 -1.089 RESID 123 (S): CA 57.571 57.571 56.836 0.736 RESID 123 (S): CB 65.697 65.697 66.268 -0.571 RESID 123 (S): H 9.749 9.749 9.351 0.398 RESID 124 (K): N 125.058 125.058 122.509 2.549 RESID 124 (K): HA 4.681 4.681 4.495 0.186 RESID 124 (K): C 175.141 175.141 175.633 -0.492 RESID 124 (K): CA 54.444 54.444 55.762 -1.318 RESID 124 (K): CB 33.492 33.492 33.697 -0.205 RESID 124 (K): H 8.808 8.808 8.252 0.556 RESID 125 (K): N 126.114 126.114 124.317 1.797 RESID 125 (K): HA 4.367 4.367 4.690 -0.323 RESID 125 (K): C 176.828 176.828 175.495 1.333 RESID 125 (K): CA 56.752 56.752 55.140 1.612 RESID 125 (K): CB 32.912 32.912 32.505 0.407 RESID 125 (K): H 9.215 9.215 8.621 0.594 RESID 126 (I): N 125.207 125.207 124.460 0.747 RESID 126 (I): HA 4.302 4.302 4.563 -0.261 RESID 126 (I): C 175.240 175.240 173.691 1.549 RESID 126 (I): CA 60.067 60.067 59.672 0.395 RESID 126 (I): CB 38.611 38.611 41.922 -3.311 RESID 126 (I): H 8.777 8.777 8.690 0.087 N HA C CA CB H RESID 3 (T): 2.731 -0.320 -1.334 -0.553 -0.037 -0.287 RESID 4 (G): 1.182 ----- -2.556 -0.223 ----- 0.359 RESID 5 (K): 0.210 -0.029 -0.545 -0.040 -0.252 -0.279 RESID 6 (Y): 0.247 -0.237 -1.135 -0.942 -1.102 0.737 RESID 7 (E): 2.207 0.206 -0.381 0.091 -0.957 0.970 RESID 8 (F): 3.335 0.252 -2.017 0.900 1.588 -1.004 RESID 9 (E): 0.261 0.033 -1.231 -0.155 0.513 0.679 RESID 10 (S): -2.703 -0.325 -1.010 0.917 -1.847 -0.423 RESID 11 (D): -1.158 0.034 0.062 -1.610 ----- 0.159 RESID 12 (E): -2.239 0.246 0.045 ----- 0.927 0.014 RESID 13 (N): -0.574 0.214 0.638 -0.685 -0.038 -0.031 RESID 14 (Y): -2.153 -0.139 0.008 0.738 0.166 0.205 RESID 15 (D): -3.492 -0.212 -0.206 -0.706 0.278 -0.642 RESID 16 (D): -1.807 -0.010 0.424 -1.370 -0.948 -0.099 RESID 17 (F): -0.469 -0.064 -0.623 0.984 0.534 0.446 RESID 18 (V): -5.740 0.292 0.677 -1.647 -1.656 -0.199 RESID 19 (K): 0.976 -0.010 0.800 0.290 0.088 -0.985 RESID 20 (K): 1.592 -0.031 0.453 -0.730 -1.850 0.283 RESID 21 (I): -2.329 0.185 0.330 0.320 -0.930 0.109 RESID 22 (G): -0.465 ----- 0.134 0.530 ----- -0.046 RESID 23 (L): -1.776 -0.309 ----- 0.431 -0.490 -0.453 RESID 24 (P): ----- 0.036 0.114 -0.618 -0.414 ----- RESID 25 (A): -4.077 0.010 -0.371 0.018 -0.243 -0.051 RESID 26 (D): -0.935 0.007 1.274 -1.497 -2.499 0.249 RESID 27 (K): 4.755 -0.159 -0.931 0.938 -1.351 -0.104 RESID 28 (I): -1.912 -0.285 1.854 -0.576 -1.201 -0.562 RESID 29 (E): -0.664 0.125 0.368 -0.471 -1.621 -0.474 RESID 30 (M): -0.267 -0.314 1.100 1.799 -0.118 -0.012 RESID 31 (G): -2.611 ----- -0.991 0.737 ----- -0.688 RESID 32 (R): 2.291 -1.071 0.941 1.843 -1.991 -0.631 RESID 33 (N): 11.670 -0.118 -0.434 -0.582 -0.210 0.521 RESID 34 (C): -0.939 -0.333 0.702 -1.123 -2.165 -0.152 RESID 35 (K): 7.974 -0.180 0.342 0.184 -1.843 0.372 RESID 36 (I): -0.143 -0.682 0.960 1.954 1.018 -0.143 RESID 37 (V): 0.679 0.274 -0.749 -1.079 0.959 -0.784 RESID 38 (T): 1.996 -0.092 0.079 0.248 0.747 0.100 RESID 39 (E): -2.562 0.546 -0.605 -1.750 1.393 0.908 RESID 40 (V): -1.558 -0.403 0.960 -0.562 -0.102 0.331 RESID 41 (V): -0.162 -0.257 -0.857 2.449 0.305 0.722 RESID 42 (Q): 3.690 0.294 -0.756 -3.156 0.840 -0.427 RESID 43 (N): -1.400 0.003 0.209 -0.053 0.542 0.798 RESID 44 (G): 4.053 ----- -1.756 0.157 ----- 0.817 RESID 45 (N): 1.687 0.145 0.877 -0.190 -1.461 0.546 RESID 46 (D): 0.122 -0.052 0.553 0.928 -0.941 0.236 RESID 47 (F): -3.561 -0.076 1.254 1.036 2.663 0.931 RESID 48 (T): 0.713 0.306 -1.481 1.363 1.267 0.443 RESID 49 (W): 3.432 -0.010 0.886 0.839 0.248 0.643 RESID 50 (T): 8.301 1.074 0.168 -0.789 1.054 1.103 RESID 51 (Q): -2.068 -0.326 0.513 1.843 -1.882 0.157 RESID 52 (H): -2.127 0.143 0.735 -0.913 -3.018 0.363 RESID 53 (F): 5.785 -0.330 ----- 1.758 -1.454 -0.051 RESID 54 (P): ----- -0.057 0.514 0.554 -0.407 ----- RESID 55 (G): 0.559 ----- 0.903 0.001 ----- 0.265 RESID 56 (G): 0.795 ----- 1.316 -0.405 ----- 0.720 RESID 57 (R): 4.853 0.014 0.826 -0.043 0.736 0.213 RESID 58 (T): 6.325 0.508 -0.526 0.849 -0.295 0.516 RESID 59 (T): 5.118 -0.195 -0.370 0.430 -1.875 0.248 RESID 60 (T): 2.085 -0.091 -0.818 -0.256 -0.170 0.252 RESID 61 (N): -0.693 0.222 -0.323 -0.065 2.536 -0.454 RESID 62 (S): 1.004 0.515 -0.909 -0.555 -0.016 0.387 RESID 63 (F): -0.521 0.026 -1.057 -0.690 -1.956 0.431 RESID 64 (T): 1.691 0.673 0.741 -0.608 0.543 1.193 RESID 65 (I): 0.553 0.228 -0.964 -2.404 -0.892 -0.067 RESID 66 (D): -6.660 -0.145 0.434 1.121 -2.165 0.012 RESID 67 (K): 1.918 0.197 0.366 -0.522 -1.126 0.376 RESID 68 (E): 6.050 -0.404 0.193 2.364 ----- 0.242 RESID 69 (A): 4.222 0.266 0.193 -0.507 -0.673 -0.087 RESID 70 (D): -2.659 0.013 0.262 -0.422 0.057 -0.285 RESID 71 (M): 2.670 -0.089 0.293 0.447 3.115 0.186 RESID 72 (E): -1.010 0.111 0.974 -0.949 0.458 0.960 RESID 73 (T): -7.247 -0.210 0.623 -0.520 -0.802 0.282 RESID 74 (M): -1.113 0.437 -0.246 0.925 ----- -0.306 RESID 75 (G): 0.131 ----- -1.301 -0.977 ----- 0.515 RESID 76 (G): -0.611 ----- -1.233 -0.200 ----- 0.107 RESID 77 (R): 0.372 -0.144 0.468 0.171 -0.342 -0.396 RESID 78 (K): 1.356 0.218 0.920 0.130 -0.085 0.086 RESID 79 (F): -2.503 -0.082 -1.748 -0.560 -0.536 0.343 RESID 80 (K): 0.184 0.098 0.867 -1.078 0.276 -0.044 RESID 81 (A): -5.361 0.149 0.319 0.050 0.597 -0.262 RESID 82 (T): 1.890 -0.491 -1.001 0.115 -1.327 0.033 RESID 83 (V): 7.641 -0.817 -0.468 1.793 -2.959 1.794 RESID 84 (K): 3.123 0.087 0.963 -0.314 -0.661 -0.633 RESID 85 (M): -1.077 0.221 0.288 -0.486 -0.751 0.505 RESID 86 (E): 2.606 0.045 0.632 -1.701 1.574 -0.023 RESID 87 (G): 4.796 ----- -0.094 2.095 ----- 0.347 RESID 88 (G): 3.415 ----- -0.933 -0.190 ----- 0.343 RESID 89 (K): 1.685 -0.018 -0.059 -0.154 -1.037 0.325 RESID 90 (I): -1.403 0.098 0.608 -0.380 0.884 0.472 RESID 91 (V): -3.563 -0.701 0.385 2.137 -0.332 -0.049 RESID 92 (A): -0.883 -0.113 -1.372 0.054 -0.137 0.235 RESID 93 (D): -0.495 0.526 -1.154 -0.265 2.175 0.582 RESID 94 (F): -0.960 0.200 ----- -1.662 -3.591 0.905 RESID 95 (P): ----- -0.109 0.819 0.516 -0.772 ----- RESID 96 (N): 3.138 0.210 0.384 -1.474 0.426 0.153 RESID 97 (Y): 0.988 -0.947 -1.059 2.804 -1.219 0.650 RESID 98 (H): -0.004 0.319 -0.474 -0.269 -0.573 0.283 RESID 99 (H): 0.790 0.355 -0.494 0.615 3.591 0.688 RESID 100 (T): -1.724 0.081 -0.099 -1.895 0.142 0.339 RESID 101 (A): -5.602 0.334 0.098 -0.050 1.031 -0.015 RESID 102 (E): -2.711 0.134 -1.755 -0.878 ----- 0.692 RESID 103 (I): 1.118 0.038 1.300 -2.833 -3.208 -0.149 RESID 104 (S): -1.343 0.131 ----- -1.913 -0.506 0.035 RESID 105 (G): ----- ----- 0.731 2.079 ----- ----- RESID 106 (G): -0.764 ----- -0.453 -0.289 ----- 0.210 RESID 107 (K): 1.216 0.162 -0.282 -0.493 -1.624 0.252 RESID 108 (L): -3.554 -0.199 -0.018 -0.070 0.325 -0.117 RESID 109 (V): 3.971 0.045 1.881 1.665 -1.020 0.562 RESID 110 (E): 0.821 0.243 0.803 -0.713 ----- 0.776 RESID 111 (I): -0.487 0.110 0.354 -0.586 -1.140 0.011 RESID 112 (S): 1.900 -0.170 -2.363 -0.314 -0.903 0.345 RESID 113 (T): -2.415 0.487 0.527 -1.468 0.579 0.660 RESID 114 (S): 0.527 -0.734 -0.392 0.717 0.964 -0.341 RESID 115 (S): 0.397 0.132 0.325 -1.230 -0.126 -0.005 RESID 116 (G): -0.854 ----- -0.435 -0.002 ----- 0.380 RESID 117 (V): -0.936 0.061 -1.473 -0.348 0.276 0.269 RESID 118 (V): -1.447 0.360 -0.086 -0.097 1.572 -0.123 RESID 119 (Y): 0.367 0.286 -0.504 -1.398 -0.685 0.211 RESID 120 (K): -0.561 -0.352 -0.773 -0.465 -0.365 -0.989 RESID 121 (R): 2.557 -0.201 0.005 ----- 1.202 0.218 RESID 122 (T): 0.557 -0.032 0.216 0.211 -0.788 0.531 RESID 123 (S): 0.986 -0.288 -1.089 0.736 -0.571 0.398 RESID 124 (K): 2.549 0.186 -0.492 -1.318 -0.205 0.556 RESID 125 (K): 1.797 -0.323 1.333 1.612 0.407 0.594 RESID 126 (I): 0.747 -0.261 1.549 0.395 -3.311 0.087 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 121 Average Difference: -0.373 +/- 3.052 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 138 Average Difference: -0.025 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 121 Average Difference: 0.044 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 123 Average Difference: 0.053 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 107 Average Difference: 0.300 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 121 Average Difference: -0.191 +/- 0.476 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 118.976 -4.555 RESID 2 (F): HA 4.205 4.205 4.918 -0.713 RESID 2 (F): C 177.675 177.675 176.886 0.789 RESID 2 (F): CA 59.748 59.748 57.624 2.124 RESID 2 (F): CB 41.014 41.014 39.687 1.327 RESID 2 (F): H 9.501 9.501 8.430 1.071 RESID 3 (T): N 118.304 118.304 116.551 1.753 RESID 3 (T): HA 4.021 4.021 4.427 -0.406 RESID 3 (T): C 173.811 173.811 174.523 -0.712 RESID 3 (T): CA 63.646 63.646 64.549 -0.903 RESID 3 (T): CB 69.230 69.230 69.070 0.160 RESID 3 (T): H 7.721 7.721 8.315 -0.594 RESID 4 (G): N 113.320 113.320 111.752 1.568 RESID 4 (G): C 169.382 169.382 171.845 -2.463 RESID 4 (G): CA 44.343 44.343 44.632 -0.289 RESID 4 (G): H 8.881 8.881 8.406 0.475 RESID 5 (K): N 120.330 120.330 120.234 0.096 RESID 5 (K): HA 5.255 5.255 5.197 0.058 RESID 5 (K): C 174.306 174.306 174.735 -0.429 RESID 5 (K): CA 54.232 54.232 54.330 -0.098 RESID 5 (K): CB 35.137 35.137 35.172 -0.035 RESID 5 (K): H 7.914 7.914 7.952 -0.038 RESID 6 (Y): N 122.260 122.260 122.247 0.013 RESID 6 (Y): HA 5.617 5.617 5.780 -0.163 RESID 6 (Y): C 174.519 174.519 175.455 -0.936 RESID 6 (Y): CA 55.158 55.158 56.121 -0.963 RESID 6 (Y): CB 41.637 41.637 42.524 -0.887 RESID 6 (Y): H 9.736 9.736 8.874 0.862 RESID 7 (E): N 122.025 122.025 121.292 0.733 RESID 7 (E): HA 5.096 5.096 5.176 -0.080 RESID 7 (E): C 174.888 174.888 175.528 -0.640 RESID 7 (E): CA 53.988 53.988 54.038 -0.050 RESID 7 (E): CB 33.716 33.716 34.304 -0.588 RESID 7 (E): H 9.461 9.461 8.712 0.749 RESID 8 (F): N 126.529 126.529 125.584 0.945 RESID 8 (F): HA 4.599 4.599 4.325 0.274 RESID 8 (F): C 172.999 172.999 174.957 -1.958 RESID 8 (F): CA 59.847 59.847 59.381 0.466 RESID 8 (F): CB 40.687 40.687 39.243 1.444 RESID 8 (F): H 7.986 7.986 8.543 -0.557 RESID 9 (E): N 129.046 129.046 128.069 0.977 RESID 9 (E): HA 4.306 4.306 4.272 0.034 RESID 9 (E): C 174.528 174.528 175.585 -1.057 RESID 9 (E): CA 56.545 56.545 56.591 -0.046 RESID 9 (E): CB 32.798 32.798 32.238 0.560 RESID 9 (E): H 9.151 9.151 8.718 0.433 RESID 10 (S): N 111.041 111.041 113.783 -2.742 RESID 10 (S): HA 4.258 4.258 4.731 -0.473 RESID 10 (S): C 171.216 171.216 172.196 -0.980 RESID 10 (S): CA 57.930 57.930 57.479 0.451 RESID 10 (S): CB 64.720 64.720 66.367 -1.647 RESID 10 (S): H 7.612 7.612 7.962 -0.350 RESID 11 (D): N 118.058 118.058 119.405 -1.347 RESID 11 (D): HA 5.500 5.500 5.512 -0.012 RESID 11 (D): C 174.845 174.845 174.976 -0.131 RESID 11 (D): CA 51.633 51.633 53.137 -1.504 RESID 11 (D): H 8.632 8.632 8.463 0.169 RESID 12 (E): N 117.523 117.523 120.696 -3.173 RESID 12 (E): HA 4.782 4.782 4.663 0.119 RESID 12 (E): C 175.293 175.293 176.032 -0.739 RESID 12 (E): CB 33.450 33.450 32.982 0.468 RESID 12 (E): H 8.562 8.562 8.906 -0.344 RESID 13 (N): N 118.877 118.877 122.300 -3.423 RESID 13 (N): HA 4.742 4.742 4.487 0.255 RESID 13 (N): C 175.303 175.303 175.513 -0.210 RESID 13 (N): CA 53.373 53.373 54.578 -1.205 RESID 13 (N): CB 37.207 37.207 37.136 0.071 RESID 13 (N): H 9.110 9.110 9.189 -0.079 RESID 14 (Y): N 118.061 118.061 120.825 -2.764 RESID 14 (Y): HA 4.015 4.015 4.093 -0.078 RESID 14 (Y): C 176.581 176.581 176.502 0.079 RESID 14 (Y): CA 62.797 62.797 63.305 -0.508 RESID 14 (Y): CB 38.998 38.998 38.623 0.375 RESID 14 (Y): H 8.731 8.731 8.115 0.616 RESID 15 (D): N 115.317 115.317 118.195 -2.878 RESID 15 (D): HA 4.112 4.112 4.330 -0.218 RESID 15 (D): C 178.333 178.333 178.193 0.140 RESID 15 (D): CA 57.819 57.819 59.064 -1.245 RESID 15 (D): CB 40.410 40.410 40.248 0.162 RESID 15 (D): H 8.316 8.316 9.137 -0.821 RESID 16 (D): N 117.774 117.774 119.586 -1.812 RESID 16 (D): HA 4.392 4.392 4.390 0.002 RESID 16 (D): C 178.597 178.597 177.996 0.601 RESID 16 (D): CA 56.348 56.348 57.594 -1.246 RESID 16 (D): CB 39.883 39.883 41.018 -1.135 RESID 16 (D): H 8.449 8.449 8.273 0.176 RESID 17 (F): N 120.363 120.363 120.621 -0.258 RESID 17 (F): HA 4.068 4.068 4.062 0.006 RESID 17 (F): C 176.755 176.755 176.913 -0.158 RESID 17 (F): CA 61.840 61.840 61.395 0.445 RESID 17 (F): CB 39.794 39.794 39.031 0.763 RESID 17 (F): H 7.931 7.931 7.932 -0.001 RESID 18 (V): N 110.180 110.180 117.072 -6.892 RESID 18 (V): HA 3.595 3.595 3.387 0.208 RESID 18 (V): C 178.434 178.434 177.622 0.812 RESID 18 (V): CA 64.697 64.697 66.533 -1.836 RESID 18 (V): CB 29.602 29.602 31.222 -1.620 RESID 18 (V): H 8.294 8.294 8.341 -0.047 RESID 19 (K): N 119.749 119.749 118.304 1.445 RESID 19 (K): HA 4.108 4.108 4.080 0.028 RESID 19 (K): C 179.796 179.796 178.877 0.919 RESID 19 (K): CA 58.320 58.320 58.546 -0.226 RESID 19 (K): CB 31.918 31.918 32.051 -0.133 RESID 19 (K): H 7.382 7.382 8.313 -0.931 RESID 20 (K): N 121.187 121.187 119.935 1.252 RESID 20 (K): HA 4.071 4.071 4.130 -0.059 RESID 20 (K): C 179.071 179.071 178.540 0.531 RESID 20 (K): CA 57.347 57.347 58.225 -0.878 RESID 20 (K): CB 30.633 30.633 32.544 -1.911 RESID 20 (K): H 7.718 7.718 7.363 0.355 RESID 21 (I): N 109.363 109.363 111.646 -2.283 RESID 21 (I): HA 4.212 4.212 4.052 0.160 RESID 21 (I): C 176.366 176.366 176.031 0.335 RESID 21 (I): CA 61.610 61.610 61.545 0.065 RESID 21 (I): CB 36.968 36.968 38.016 -1.048 RESID 21 (I): H 7.591 7.591 7.657 -0.066 RESID 22 (G): N 107.961 107.961 108.203 -0.242 RESID 22 (G): C 174.877 174.877 174.698 0.179 RESID 22 (G): CA 45.510 45.510 44.888 0.622 RESID 22 (G): H 7.260 7.260 7.385 -0.125 RESID 23 (L): N 120.597 120.597 122.484 -1.887 RESID 23 (L): HA 4.207 4.207 4.501 -0.294 RESID 23 (L): CA 52.923 52.923 52.509 0.414 RESID 23 (L): CB 42.241 42.241 42.726 -0.485 RESID 23 (L): H 7.314 7.314 7.789 -0.475 RESID 24 (P): HA 4.537 4.537 4.513 0.024 RESID 24 (P): C 177.702 177.702 177.271 0.431 RESID 24 (P): CA 61.891 61.891 62.276 -0.385 RESID 24 (P): CB 32.260 32.260 32.727 -0.467 RESID 25 (A): N 123.142 123.142 127.720 -4.578 RESID 25 (A): HA 3.935 3.935 3.992 -0.057 RESID 25 (A): C 179.461 179.461 179.485 -0.024 RESID 25 (A): CA 55.314 55.314 55.677 -0.363 RESID 25 (A): CB 18.220 18.220 18.529 -0.309 RESID 25 (A): H 8.738 8.738 8.736 0.002 RESID 26 (D): N 115.440 115.440 117.243 -1.803 RESID 26 (D): HA 4.379 4.379 4.436 -0.057 RESID 26 (D): C 179.291 179.291 178.485 0.806 RESID 26 (D): CA 56.015 56.015 57.456 -1.441 RESID 26 (D): CB 38.136 38.136 40.405 -2.269 RESID 26 (D): H 8.971 8.971 8.759 0.212 RESID 27 (K): N 122.292 122.292 118.581 3.711 RESID 27 (K): HA 4.160 4.160 4.312 -0.152 RESID 27 (K): C 177.758 177.758 178.630 -0.872 RESID 27 (K): CA 58.022 58.022 57.378 0.644 RESID 27 (K): CB 31.334 31.334 32.556 -1.222 RESID 27 (K): H 7.434 7.434 7.670 -0.236 RESID 28 (I): N 119.737 119.737 122.244 -2.507 RESID 28 (I): HA 3.586 3.586 3.842 -0.256 RESID 28 (I): C 180.386 180.386 177.143 3.243 RESID 28 (I): CA 65.027 65.027 65.453 -0.426 RESID 28 (I): CB 37.002 37.002 38.226 -1.224 RESID 28 (I): H 8.016 8.016 8.378 -0.362 RESID 29 (E): N 117.216 117.216 116.332 0.884 RESID 29 (E): HA 4.294 4.294 4.173 0.121 RESID 29 (E): C 179.024 179.024 179.149 -0.125 RESID 29 (E): CA 58.139 58.139 58.292 -0.153 RESID 29 (E): CB 28.028 28.028 29.738 -1.710 RESID 29 (E): H 7.755 7.755 8.248 -0.493 RESID 30 (M): N 119.183 119.183 120.292 -1.109 RESID 30 (M): HA 4.194 4.194 4.444 -0.250 RESID 30 (M): C 177.683 177.683 177.269 0.414 RESID 30 (M): CA 58.150 58.150 56.871 1.279 RESID 30 (M): CB 33.162 33.162 32.987 0.175 RESID 30 (M): H 7.659 7.659 7.585 0.074 RESID 31 (G): N 102.603 102.603 104.604 -2.001 RESID 31 (G): C 172.264 172.264 173.076 -0.812 RESID 31 (G): CA 45.433 45.433 44.624 0.809 RESID 31 (G): H 7.839 7.839 8.515 -0.676 RESID 32 (R): N 121.453 121.453 119.046 2.407 RESID 32 (R): HA 3.072 3.072 4.201 -1.129 RESID 32 (R): C 175.932 175.932 174.798 1.134 RESID 32 (R): CA 56.894 56.894 55.272 1.622 RESID 32 (R): CB 29.004 29.004 31.433 -2.429 RESID 32 (R): H 6.954 6.954 7.773 -0.819 RESID 33 (N): N 127.905 127.905 115.304 12.601 RESID 33 (N): HA 4.066 4.066 4.337 -0.271 RESID 33 (N): C 173.939 173.939 174.146 -0.207 RESID 33 (N): CA 53.539 53.539 54.159 -0.620 RESID 33 (N): CB 37.017 37.017 37.032 -0.015 RESID 33 (N): H 8.990 8.990 8.326 0.664 RESID 34 (C): N 116.649 116.649 118.585 -1.936 RESID 34 (C): HA 4.018 4.018 4.560 -0.542 RESID 34 (C): C 175.384 175.384 174.631 0.753 RESID 34 (C): CA 57.216 57.216 57.814 -0.598 RESID 34 (C): CB 27.200 27.200 30.373 -3.174 RESID 34 (C): H 7.443 7.443 7.651 -0.208 RESID 35 (K): N 130.727 130.727 125.184 5.543 RESID 35 (K): HA 4.296 4.296 4.491 -0.195 RESID 35 (K): C 175.272 175.272 175.496 -0.224 RESID 35 (K): CA 55.577 55.577 56.209 -0.632 RESID 35 (K): CB 29.487 29.487 31.233 -1.746 RESID 35 (K): H 8.691 8.691 8.645 0.046 RESID 36 (I): N 125.658 125.658 125.733 -0.075 RESID 36 (I): HA 4.010 4.010 4.690 -0.680 RESID 36 (I): C 177.115 177.115 175.958 1.157 RESID 36 (I): CA 62.608 62.608 58.417 4.191 RESID 36 (I): CB 39.739 39.739 37.501 2.239 RESID 36 (I): H 7.658 7.658 8.129 -0.471 RESID 37 (V): N 130.730 130.730 128.568 2.162 RESID 37 (V): HA 5.105 5.105 5.087 0.018 RESID 37 (V): C 175.295 175.295 176.146 -0.851 RESID 37 (V): CA 60.845 60.845 60.928 -0.083 RESID 37 (V): CB 33.716 33.716 32.616 1.100 RESID 37 (V): H 7.909 7.909 8.295 -0.386 RESID 38 (T): N 127.066 127.066 124.977 2.089 RESID 38 (T): HA 5.405 5.405 5.442 -0.037 RESID 38 (T): C 174.035 174.035 173.986 0.049 RESID 38 (T): CA 61.303 61.303 61.148 0.155 RESID 38 (T): CB 70.474 70.474 69.832 0.642 RESID 38 (T): H 9.393 9.393 9.325 0.068 RESID 39 (E): N 126.804 126.804 129.303 -2.499 RESID 39 (E): HA 5.216 5.216 4.705 0.511 RESID 39 (E): C 174.379 174.379 175.013 -0.634 RESID 39 (E): CA 54.232 54.232 55.775 -1.543 RESID 39 (E): CB 32.531 32.531 31.005 1.526 RESID 39 (E): H 9.728 9.728 8.845 0.883 RESID 40 (V): N 125.405 125.405 126.175 -0.770 RESID 40 (V): HA 4.859 4.859 5.423 -0.564 RESID 40 (V): C 176.139 176.139 175.324 0.815 RESID 40 (V): CA 60.091 60.091 60.315 -0.224 RESID 40 (V): CB 33.952 33.952 33.677 0.275 RESID 40 (V): H 9.326 9.326 8.899 0.427 RESID 41 (V): N 127.197 127.197 127.739 -0.542 RESID 41 (V): HA 4.144 4.144 4.438 -0.294 RESID 41 (V): C 173.604 173.604 174.099 -0.495 RESID 41 (V): CA 62.522 62.522 60.757 1.765 RESID 41 (V): CB 33.757 33.757 34.824 -1.067 RESID 41 (V): H 8.811 8.811 8.244 0.567 RESID 42 (Q): N 130.317 130.317 126.644 3.673 RESID 42 (Q): HA 4.430 4.430 4.007 0.423 RESID 42 (Q): C 174.239 174.239 174.648 -0.409 RESID 42 (Q): CA 52.960 52.960 55.599 -2.639 RESID 42 (Q): CB 29.877 29.877 29.496 0.381 RESID 42 (Q): H 8.345 8.345 8.703 -0.358 RESID 43 (N): N 125.513 125.513 127.162 -1.649 RESID 43 (N): HA 4.826 4.826 4.850 -0.024 RESID 43 (N): C 175.350 175.350 175.293 0.057 RESID 43 (N): CA 51.303 51.303 52.083 -0.779 RESID 43 (N): CB 39.051 39.051 38.750 0.301 RESID 43 (N): H 8.772 8.772 7.933 0.839 RESID 44 (G): N 115.694 115.694 113.359 2.335 RESID 44 (G): C 173.199 173.199 174.825 -1.626 RESID 44 (G): CA 46.964 46.964 46.731 0.233 RESID 44 (G): H 9.187 9.187 8.560 0.627 RESID 45 (N): N 125.520 125.520 123.002 2.518 RESID 45 (N): HA 4.991 4.991 4.827 0.164 RESID 45 (N): C 173.822 173.822 172.698 1.124 RESID 45 (N): CA 52.215 52.215 52.511 -0.296 RESID 45 (N): CB 38.700 38.700 40.535 -1.835 RESID 45 (N): H 8.854 8.854 8.227 0.627 RESID 46 (D): N 120.842 120.842 121.088 -0.246 RESID 46 (D): HA 5.185 5.185 5.202 -0.017 RESID 46 (D): C 174.705 174.705 174.572 0.133 RESID 46 (D): CA 53.658 53.658 52.939 0.719 RESID 46 (D): CB 41.025 41.025 41.852 -0.827 RESID 46 (D): H 7.921 7.921 7.619 0.302 RESID 47 (F): N 121.470 121.470 126.495 -5.025 RESID 47 (F): HA 5.161 5.161 5.298 -0.137 RESID 47 (F): C 177.125 177.125 175.882 1.243 RESID 47 (F): CA 56.591 56.591 56.026 0.565 RESID 47 (F): CB 44.035 44.035 41.102 2.933 RESID 47 (F): H 9.263 9.263 8.536 0.727 RESID 48 (T): N 116.950 116.950 116.051 0.899 RESID 48 (T): HA 4.861 4.861 4.567 0.294 RESID 48 (T): C 172.499 172.499 173.873 -1.374 RESID 48 (T): CA 62.943 62.943 61.421 1.522 RESID 48 (T): CB 70.360 70.360 69.290 1.070 RESID 48 (T): H 8.831 8.831 8.463 0.368 RESID 49 (W): N 132.266 132.266 128.887 3.379 RESID 49 (W): HA 4.955 4.955 5.004 -0.049 RESID 49 (W): C 175.842 175.842 174.938 0.904 RESID 49 (W): CA 57.286 57.286 56.312 0.974 RESID 49 (W): CB 31.894 31.894 31.824 0.070 RESID 49 (W): H 9.914 9.914 9.368 0.546 RESID 50 (T): N 131.707 131.707 123.611 8.096 RESID 50 (T): HA 5.928 5.928 4.992 0.936 RESID 50 (T): C 173.408 173.408 173.091 0.317 RESID 50 (T): CA 60.993 60.993 61.351 -0.358 RESID 50 (T): CB 70.957 70.957 70.390 0.567 RESID 50 (T): H 9.524 9.524 8.366 1.158 RESID 51 (Q): N 124.680 124.680 126.511 -1.831 RESID 51 (Q): HA 5.056 5.056 5.294 -0.238 RESID 51 (Q): C 175.328 175.328 174.821 0.507 RESID 51 (Q): CA 56.309 56.309 54.351 1.958 RESID 51 (Q): CB 29.046 29.046 30.601 -1.555 RESID 51 (Q): H 9.456 9.456 9.169 0.287 RESID 52 (H): N 122.268 122.268 124.970 -2.702 RESID 52 (H): HA 5.051 5.051 4.972 0.079 RESID 52 (H): C 174.819 174.819 174.292 0.527 RESID 52 (H): CA 54.039 54.039 55.114 -1.075 RESID 52 (H): CB 29.432 29.432 32.250 -2.818 RESID 52 (H): H 9.534 9.534 9.040 0.494 RESID 53 (F): N 129.837 129.837 124.651 5.186 RESID 53 (F): HA 4.584 4.584 4.967 -0.383 RESID 53 (F): CA 56.312 56.312 53.422 2.890 RESID 53 (F): CB 40.660 40.660 41.962 -1.302 RESID 53 (F): H 8.641 8.641 8.982 -0.341 RESID 54 (P): HA 4.291 4.291 4.371 -0.080 RESID 54 (P): C 177.389 177.389 176.606 0.783 RESID 54 (P): CA 63.569 63.569 63.561 0.008 RESID 54 (P): CB 30.471 30.471 31.035 -0.564 RESID 55 (G): N 113.867 113.867 112.893 0.974 RESID 55 (G): C 175.164 175.164 174.081 1.083 RESID 55 (G): CA 45.258 45.258 45.107 0.151 RESID 55 (G): H 8.926 8.926 8.586 0.340 RESID 56 (G): N 108.877 108.877 108.058 0.819 RESID 56 (G): C 174.054 174.054 172.680 1.374 RESID 56 (G): CA 44.534 44.534 44.878 -0.344 RESID 56 (G): H 8.426 8.426 7.725 0.701 RESID 57 (R): N 123.871 123.871 118.883 4.988 RESID 57 (R): HA 4.483 4.483 4.485 -0.002 RESID 57 (R): C 176.728 176.728 175.897 0.831 RESID 57 (R): CA 56.217 56.217 56.368 -0.151 RESID 57 (R): CB 31.388 31.388 30.679 0.709 RESID 57 (R): H 8.474 8.474 8.413 0.061 RESID 58 (T): N 122.156 122.156 116.957 5.199 RESID 58 (T): HA 5.299 5.299 4.769 0.530 RESID 58 (T): C 174.092 174.092 174.270 -0.178 RESID 58 (T): CA 62.125 62.125 60.692 1.433 RESID 58 (T): CB 70.339 70.339 70.278 0.061 RESID 58 (T): H 8.818 8.818 8.348 0.470 RESID 59 (T): N 127.287 127.287 120.804 6.483 RESID 59 (T): HA 4.505 4.505 4.686 -0.181 RESID 59 (T): C 172.626 172.626 172.768 -0.142 RESID 59 (T): CA 62.163 62.163 61.502 0.661 RESID 59 (T): CB 70.565 70.565 71.789 -1.224 RESID 59 (T): H 9.281 9.281 8.972 0.309 RESID 60 (T): N 123.658 123.658 120.400 3.258 RESID 60 (T): HA 5.105 5.105 5.189 -0.084 RESID 60 (T): C 172.453 172.453 173.289 -0.836 RESID 60 (T): CA 61.277 61.277 61.541 -0.264 RESID 60 (T): CB 70.432 70.432 70.945 -0.514 RESID 60 (T): H 8.952 8.952 8.522 0.430 RESID 61 (N): N 124.292 124.292 124.179 0.113 RESID 61 (N): HA 5.384 5.384 5.114 0.270 RESID 61 (N): C 173.609 173.609 174.006 -0.397 RESID 61 (N): CA 52.190 52.190 52.335 -0.145 RESID 61 (N): CB 43.987 43.987 41.440 2.547 RESID 61 (N): H 8.848 8.848 9.291 -0.443 RESID 62 (S): N 118.046 118.046 116.899 1.147 RESID 62 (S): HA 5.659 5.659 5.424 0.235 RESID 62 (S): C 172.545 172.545 173.412 -0.867 RESID 62 (S): CA 56.974 56.974 57.312 -0.338 RESID 62 (S): CB 64.719 64.719 65.093 -0.374 RESID 62 (S): H 8.986 8.986 8.652 0.334 RESID 63 (F): N 118.769 118.769 118.085 0.684 RESID 63 (F): HA 5.016 5.016 4.996 0.020 RESID 63 (F): C 172.500 172.500 173.906 -1.406 RESID 63 (F): CA 55.793 55.793 56.180 -0.387 RESID 63 (F): CB 39.459 39.459 41.521 -2.062 RESID 63 (F): H 8.514 8.514 8.389 0.125 RESID 64 (T): N 120.318 120.318 118.832 1.486 RESID 64 (T): HA 5.617 5.617 4.987 0.630 RESID 64 (T): C 175.240 175.240 174.884 0.356 RESID 64 (T): CA 60.409 60.409 61.690 -1.281 RESID 64 (T): CB 71.213 71.213 70.091 1.122 RESID 64 (T): H 9.743 9.743 8.684 1.059 RESID 65 (I): N 127.640 127.640 127.382 0.258 RESID 65 (I): HA 4.089 4.089 3.903 0.186 RESID 65 (I): C 176.477 176.477 177.365 -0.888 RESID 65 (I): CA 59.299 59.299 61.816 -2.517 RESID 65 (I): CB 35.445 35.445 36.354 -0.909 RESID 65 (I): H 8.961 8.961 9.026 -0.065 RESID 66 (D): N 117.361 117.361 125.325 -7.964 RESID 66 (D): HA 4.080 4.080 4.259 -0.179 RESID 66 (D): C 174.730 174.730 174.646 0.084 RESID 66 (D): CA 57.150 57.150 55.468 1.682 RESID 66 (D): CB 38.442 38.442 40.561 -2.119 RESID 66 (D): H 9.264 9.264 9.216 0.048 RESID 67 (K): N 121.171 121.171 119.263 1.908 RESID 67 (K): HA 4.805 4.805 4.600 0.205 RESID 67 (K): C 175.115 175.115 174.289 0.826 RESID 67 (K): CA 53.900 53.900 55.076 -1.176 RESID 67 (K): CB 34.256 34.256 35.384 -1.128 RESID 67 (K): H 8.185 8.185 7.813 0.372 RESID 68 (E): N 130.373 130.373 122.865 7.508 RESID 68 (E): HA 4.194 4.194 4.382 -0.188 RESID 68 (E): C 175.449 175.449 175.581 -0.132 RESID 68 (E): CA 58.343 58.343 56.574 1.769 RESID 68 (E): H 8.879 8.879 8.485 0.394 RESID 69 (A): N 130.113 130.113 126.037 4.076 RESID 69 (A): HA 4.924 4.924 4.642 0.282 RESID 69 (A): C 175.797 175.797 175.497 0.300 RESID 69 (A): CA 50.151 50.151 50.696 -0.545 RESID 69 (A): CB 22.239 22.239 22.911 -0.672 RESID 69 (A): H 8.864 8.864 8.834 0.030 RESID 70 (D): N 120.889 120.889 125.130 -4.241 RESID 70 (D): HA 4.852 4.852 4.813 0.039 RESID 70 (D): C 175.541 175.541 175.316 0.225 RESID 70 (D): CA 54.211 54.211 54.532 -0.321 RESID 70 (D): CB 41.052 41.052 41.084 -0.032 RESID 70 (D): H 8.319 8.319 8.656 -0.337 RESID 71 (M): N 125.005 125.005 122.793 2.212 RESID 71 (M): HA 4.743 4.743 4.869 -0.126 RESID 71 (M): C 174.047 174.047 173.758 0.289 RESID 71 (M): CA 54.265 54.265 53.851 0.414 RESID 71 (M): CB 39.844 39.844 36.864 2.980 RESID 71 (M): H 8.796 8.796 8.558 0.238 RESID 72 (E): N 118.909 118.909 119.714 -0.805 RESID 72 (E): HA 5.613 5.613 5.405 0.208 RESID 72 (E): C 176.109 176.109 175.352 0.757 RESID 72 (E): CA 53.790 53.790 55.120 -1.331 RESID 72 (E): CB 33.986 33.986 33.350 0.636 RESID 72 (E): H 9.225 9.225 8.178 1.047 RESID 73 (T): N 109.667 109.667 116.237 -6.570 RESID 73 (T): HA 4.538 4.538 4.654 -0.116 RESID 73 (T): C 176.660 176.660 175.078 1.582 RESID 73 (T): CA 59.666 59.666 60.384 -0.718 RESID 73 (T): CB 69.710 69.710 70.610 -0.900 RESID 73 (T): H 8.904 8.904 8.763 0.141 RESID 74 (M): N 117.519 117.519 116.321 1.198 RESID 74 (M): HA 4.776 4.776 4.477 0.299 RESID 74 (M): C 176.641 176.641 176.722 -0.081 RESID 74 (M): CA 58.631 58.631 56.970 1.661 RESID 74 (M): H 8.206 8.206 8.329 -0.123 RESID 75 (G): N 103.810 103.810 104.391 -0.581 RESID 75 (G): C 173.956 173.956 174.829 -0.873 RESID 75 (G): CA 43.728 43.728 44.644 -0.916 RESID 75 (G): H 8.067 8.067 7.603 0.464 RESID 76 (G): N 108.498 108.498 108.259 0.239 RESID 76 (G): C 173.267 173.267 174.435 -1.168 RESID 76 (G): CA 44.563 44.563 44.584 -0.021 RESID 76 (G): H 7.702 7.702 7.447 0.255 RESID 77 (R): N 121.161 121.161 121.367 -0.206 RESID 77 (R): HA 4.348 4.348 4.383 -0.035 RESID 77 (R): C 176.083 176.083 175.480 0.603 RESID 77 (R): CA 55.350 55.350 55.612 -0.262 RESID 77 (R): CB 30.904 30.904 31.116 -0.212 RESID 77 (R): H 7.328 7.328 7.782 -0.454 RESID 78 (K): N 126.790 126.790 125.217 1.573 RESID 78 (K): HA 5.147 5.147 4.905 0.242 RESID 78 (K): C 176.961 176.961 176.100 0.861 RESID 78 (K): CA 55.487 55.487 55.918 -0.431 RESID 78 (K): CB 32.769 32.769 33.300 -0.531 RESID 78 (K): H 8.771 8.771 8.637 0.134 RESID 79 (F): N 119.480 119.480 122.115 -2.635 RESID 79 (F): HA 4.898 4.898 5.011 -0.113 RESID 79 (F): C 171.587 171.587 173.375 -1.788 RESID 79 (F): CA 55.817 55.817 56.167 -0.350 RESID 79 (F): CB 40.702 40.702 41.914 -1.212 RESID 79 (F): H 8.794 8.794 8.431 0.363 RESID 80 (K): N 119.760 119.760 119.450 0.310 RESID 80 (K): HA 5.460 5.460 5.343 0.117 RESID 80 (K): C 176.538 176.538 175.688 0.850 RESID 80 (K): CA 53.988 53.988 55.026 -1.038 RESID 80 (K): CB 35.754 35.754 35.334 0.420 RESID 80 (K): H 8.414 8.414 8.451 -0.037 RESID 81 (A): N 121.171 121.171 126.434 -5.263 RESID 81 (A): HA 4.738 4.738 4.580 0.158 RESID 81 (A): C 175.290 175.290 175.060 0.230 RESID 81 (A): CA 51.262 51.262 51.113 0.149 RESID 81 (A): CB 22.568 22.568 22.002 0.566 RESID 81 (A): H 8.525 8.525 8.923 -0.398 RESID 82 (T): N 117.970 117.970 116.392 1.578 RESID 82 (T): HA 4.292 4.292 4.862 -0.570 RESID 82 (T): C 172.556 172.556 173.628 -1.072 RESID 82 (T): CA 61.640 61.640 61.529 0.111 RESID 82 (T): CB 68.485 68.485 69.608 -1.123 RESID 82 (T): H 8.448 8.448 8.423 0.025 RESID 83 (V): N 131.564 131.564 125.145 6.419 RESID 83 (V): HA 3.784 3.784 4.593 -0.809 RESID 83 (V): C 174.167 174.167 174.702 -0.535 RESID 83 (V): CA 62.059 62.059 60.624 1.435 RESID 83 (V): CB 31.076 31.076 33.775 -2.699 RESID 83 (V): H 9.722 9.722 7.956 1.766 RESID 84 (K): N 125.930 125.930 122.734 3.196 RESID 84 (K): HA 4.851 4.851 4.812 0.039 RESID 84 (K): C 175.025 175.025 174.675 0.350 RESID 84 (K): CA 54.213 54.213 54.136 0.076 RESID 84 (K): CB 35.076 35.076 35.754 -0.678 RESID 84 (K): H 8.541 8.541 9.023 -0.482 RESID 85 (M): N 119.366 119.366 118.881 0.485 RESID 85 (M): HA 5.517 5.517 5.198 0.319 RESID 85 (M): C 175.698 175.698 175.666 0.032 RESID 85 (M): CA 54.256 54.256 54.594 -0.338 RESID 85 (M): CB 35.406 35.406 37.466 -2.060 RESID 85 (M): H 8.992 8.992 8.554 0.438 RESID 86 (E): N 125.741 125.741 121.313 4.428 RESID 86 (E): HA 4.654 4.654 4.624 0.030 RESID 86 (E): C 177.223 177.223 176.491 0.732 RESID 86 (E): CA 54.213 54.213 55.968 -1.755 RESID 86 (E): CB 31.578 31.578 29.240 2.338 RESID 86 (E): H 9.063 9.063 9.207 -0.144 RESID 87 (G): N 117.720 117.720 111.086 6.634 RESID 87 (G): C 175.275 175.275 175.375 -0.100 RESID 87 (G): CA 46.902 46.902 44.738 2.164 RESID 87 (G): H 9.300 9.300 8.713 0.587 RESID 88 (G): N 109.070 109.070 105.813 3.257 RESID 88 (G): C 172.863 172.863 173.947 -1.084 RESID 88 (G): CA 44.853 44.853 45.075 -0.222 RESID 88 (G): H 8.739 8.739 8.434 0.305 RESID 89 (K): N 120.150 120.150 118.687 1.463 RESID 89 (K): HA 5.113 5.113 5.169 -0.056 RESID 89 (K): C 175.487 175.487 175.573 -0.086 RESID 89 (K): CA 54.363 54.363 54.509 -0.146 RESID 89 (K): CB 33.753 33.753 34.605 -0.852 RESID 89 (K): H 7.853 7.853 7.641 0.212 RESID 90 (I): N 124.537 124.537 126.357 -1.820 RESID 90 (I): HA 4.489 4.489 4.298 0.191 RESID 90 (I): C 175.679 175.679 174.704 0.975 RESID 90 (I): CA 60.930 60.930 61.516 -0.586 RESID 90 (I): CB 38.367 38.367 37.739 0.628 RESID 90 (I): H 9.081 9.081 8.469 0.612 RESID 91 (V): N 124.871 124.871 128.675 -3.804 RESID 91 (V): HA 4.591 4.591 4.910 -0.319 RESID 91 (V): C 173.890 173.890 173.317 0.573 RESID 91 (V): CA 60.743 60.743 58.889 1.854 RESID 91 (V): CB 35.279 35.279 35.434 -0.155 RESID 91 (V): H 8.786 8.786 8.794 -0.008 RESID 92 (A): N 129.590 129.590 131.481 -1.891 RESID 92 (A): HA 4.563 4.563 4.487 0.076 RESID 92 (A): C 173.855 173.855 175.204 -1.349 RESID 92 (A): CA 49.864 49.864 50.096 -0.233 RESID 92 (A): CB 21.948 21.948 21.408 0.540 RESID 92 (A): H 9.228 9.228 9.108 0.120 RESID 93 (D): N 121.654 121.654 122.963 -1.309 RESID 93 (D): HA 5.342 5.342 4.800 0.542 RESID 93 (D): C 173.521 173.521 174.599 -1.078 RESID 93 (D): CA 53.658 53.658 53.970 -0.312 RESID 93 (D): CB 44.462 44.462 42.454 2.008 RESID 93 (D): H 8.326 8.326 7.719 0.607 RESID 94 (F): N 122.296 122.296 123.223 -0.927 RESID 94 (F): HA 5.024 5.024 4.826 0.198 RESID 94 (F): CA 53.952 53.952 55.531 -1.579 RESID 94 (F): CB 38.958 38.958 42.594 -3.636 RESID 94 (F): H 8.776 8.776 7.879 0.897 RESID 95 (P): HA 4.396 4.396 4.501 -0.105 RESID 95 (P): C 177.375 177.375 176.869 0.506 RESID 95 (P): CA 64.386 64.386 63.697 0.690 RESID 95 (P): CB 30.432 30.432 31.236 -0.804 RESID 96 (N): N 120.924 120.924 118.364 2.560 RESID 96 (N): HA 4.619 4.619 4.325 0.294 RESID 96 (N): C 174.189 174.189 173.265 0.924 RESID 96 (N): CA 53.442 53.442 54.495 -1.053 RESID 96 (N): CB 38.069 38.069 38.193 -0.124 RESID 96 (N): H 9.183 9.183 9.035 0.148 RESID 97 (Y): N 120.943 120.943 119.300 1.643 RESID 97 (Y): HA 4.804 4.804 5.805 -1.001 RESID 97 (Y): C 172.713 172.713 173.571 -0.858 RESID 97 (Y): CA 59.314 59.314 56.774 2.540 RESID 97 (Y): CB 40.512 40.512 41.261 -0.750 RESID 97 (Y): H 8.066 8.066 7.432 0.634 RESID 98 (H): N 128.370 128.370 127.961 0.409 RESID 98 (H): HA 5.466 5.466 5.193 0.273 RESID 98 (H): C 172.821 172.821 173.323 -0.502 RESID 98 (H): CA 54.311 54.311 54.967 -0.656 RESID 98 (H): CB 31.053 31.053 32.733 -1.680 RESID 98 (H): H 8.786 8.786 8.732 0.054 RESID 99 (H): N 130.146 130.146 129.328 0.818 RESID 99 (H): HA 5.689 5.689 5.747 -0.058 RESID 99 (H): C 173.405 173.405 173.920 -0.515 RESID 99 (H): CA 55.101 55.101 54.054 1.047 RESID 99 (H): CB 34.888 34.888 32.566 2.322 RESID 99 (H): H 8.963 8.963 8.248 0.715 RESID 100 (T): N 117.843 117.843 119.841 -1.998 RESID 100 (T): HA 5.597 5.597 5.492 0.105 RESID 100 (T): C 172.563 172.563 172.737 -0.174 RESID 100 (T): CA 57.863 57.863 59.588 -1.725 RESID 100 (T): CB 71.830 71.830 71.574 0.256 RESID 100 (T): H 8.871 8.871 8.155 0.716 RESID 101 (A): N 121.591 121.591 126.492 -4.901 RESID 101 (A): HA 5.318 5.318 4.954 0.364 RESID 101 (A): C 175.540 175.540 175.402 0.138 RESID 101 (A): CA 50.320 50.320 50.228 0.092 RESID 101 (A): CB 22.819 22.819 21.410 1.409 RESID 101 (A): H 8.825 8.825 8.885 -0.060 RESID 102 (E): N 118.491 118.491 121.010 -2.519 RESID 102 (E): HA 5.194 5.194 5.050 0.144 RESID 102 (E): C 172.497 172.497 174.207 -1.710 RESID 102 (E): CA 53.879 53.879 54.625 -0.746 RESID 102 (E): H 8.785 8.785 8.109 0.676 RESID 103 (I): N 121.813 121.813 121.368 0.445 RESID 103 (I): HA 5.129 5.129 5.212 -0.083 RESID 103 (I): C 177.119 177.119 175.941 1.178 RESID 103 (I): CA 56.631 56.631 59.308 -2.677 RESID 103 (I): CB 34.564 34.564 37.425 -2.861 RESID 103 (I): H 8.442 8.442 8.594 -0.152 RESID 104 (S): N 122.295 122.295 123.585 -1.290 RESID 104 (S): HA 4.783 4.783 4.635 0.148 RESID 104 (S): CA 55.521 55.521 57.595 -2.074 RESID 104 (S): CB 63.426 63.426 63.903 -0.477 RESID 104 (S): H 9.119 9.119 8.959 0.160 RESID 105 (G): C 175.730 175.730 174.873 0.857 RESID 105 (G): CA 46.925 46.925 44.751 2.174 RESID 106 (G): N 105.123 105.123 104.922 0.201 RESID 106 (G): C 173.229 173.229 173.122 0.107 RESID 106 (G): CA 44.771 44.771 45.315 -0.544 RESID 106 (G): H 8.476 8.476 8.417 0.059 RESID 107 (K): N 119.187 119.187 117.818 1.369 RESID 107 (K): HA 4.856 4.856 4.654 0.202 RESID 107 (K): C 174.072 174.072 174.139 -0.067 RESID 107 (K): CA 54.240 54.240 54.895 -0.654 RESID 107 (K): CB 34.508 34.508 36.014 -1.506 RESID 107 (K): H 7.639 7.639 7.443 0.196 RESID 108 (L): N 122.725 122.725 124.956 -2.231 RESID 108 (L): HA 4.793 4.793 5.089 -0.296 RESID 108 (L): C 174.906 174.906 174.699 0.207 RESID 108 (L): CA 54.275 54.275 53.858 0.417 RESID 108 (L): CB 42.801 42.801 42.981 -0.180 RESID 108 (L): H 8.481 8.481 8.934 -0.453 RESID 109 (V): N 130.844 130.844 127.996 2.848 RESID 109 (V): HA 4.953 4.953 5.169 -0.216 RESID 109 (V): C 176.004 176.004 174.113 1.891 RESID 109 (V): CA 61.541 61.541 59.428 2.112 RESID 109 (V): CB 32.721 32.721 34.387 -1.666 RESID 109 (V): H 9.391 9.391 8.843 0.548 RESID 110 (E): N 130.618 130.618 129.059 1.559 RESID 110 (E): HA 5.393 5.393 5.300 0.093 RESID 110 (E): C 175.537 175.537 175.313 0.224 RESID 110 (E): CA 53.476 53.476 54.420 -0.944 RESID 110 (E): H 9.386 9.386 8.843 0.543 RESID 111 (I): N 126.952 126.952 124.911 2.041 RESID 111 (I): HA 4.910 4.910 4.618 0.292 RESID 111 (I): C 175.156 175.156 174.734 0.422 RESID 111 (I): CA 59.562 59.562 60.093 -0.531 RESID 111 (I): CB 39.029 39.029 40.438 -1.409 RESID 111 (I): H 8.912 8.912 8.332 0.580 RESID 112 (S): N 125.389 125.389 124.496 0.893 RESID 112 (S): HA 5.524 5.524 5.629 -0.105 RESID 112 (S): C 172.120 172.120 174.162 -2.042 RESID 112 (S): CA 55.756 55.756 56.724 -0.968 RESID 112 (S): CB 64.025 64.025 64.079 -0.054 RESID 112 (S): H 9.495 9.495 9.036 0.459 RESID 113 (T): N 119.329 119.329 122.957 -3.628 RESID 113 (T): HA 5.633 5.633 5.270 0.363 RESID 113 (T): C 174.911 174.911 173.821 1.090 RESID 113 (T): CA 60.362 60.362 61.363 -1.001 RESID 113 (T): CB 70.377 70.377 70.183 0.194 RESID 113 (T): H 9.274 9.274 9.007 0.267 RESID 114 (S): N 121.027 121.027 121.235 -0.208 RESID 114 (S): HA 4.479 4.479 5.553 -1.074 RESID 114 (S): C 174.507 174.507 174.402 0.105 RESID 114 (S): CA 57.423 57.423 57.380 0.042 RESID 114 (S): CB 64.798 64.798 65.052 -0.254 RESID 114 (S): H 8.657 8.657 8.983 -0.326 RESID 115 (S): N 122.405 122.405 121.701 0.704 RESID 115 (S): HA 4.092 4.092 4.219 -0.127 RESID 115 (S): C 174.387 174.387 174.392 -0.005 RESID 115 (S): CA 58.417 58.417 59.593 -1.176 RESID 115 (S): CB 61.860 61.860 61.459 0.401 RESID 115 (S): H 9.265 9.265 9.066 0.199 RESID 116 (G): N 103.741 103.741 104.227 -0.486 RESID 116 (G): C 173.618 173.618 174.200 -0.582 RESID 116 (G): CA 44.584 44.584 44.696 -0.112 RESID 116 (G): H 8.730 8.730 8.356 0.374 RESID 117 (V): N 123.819 123.819 124.760 -0.941 RESID 117 (V): HA 4.242 4.242 4.194 0.048 RESID 117 (V): C 173.712 173.712 174.866 -1.154 RESID 117 (V): CA 61.946 61.946 62.236 -0.291 RESID 117 (V): CB 32.244 32.244 32.049 0.195 RESID 117 (V): H 8.177 8.177 7.796 0.381 RESID 118 (V): N 127.074 127.074 128.916 -1.842 RESID 118 (V): HA 4.519 4.519 4.406 0.113 RESID 118 (V): C 174.793 174.793 174.219 0.574 RESID 118 (V): CA 61.227 61.227 60.334 0.893 RESID 118 (V): CB 32.503 32.503 32.620 -0.117 RESID 118 (V): H 8.441 8.441 8.553 -0.112 RESID 119 (Y): N 131.178 131.178 132.223 -1.045 RESID 119 (Y): HA 5.095 5.095 4.979 0.116 RESID 119 (Y): C 173.029 173.029 173.852 -0.823 RESID 119 (Y): CA 54.862 54.862 55.797 -0.935 RESID 119 (Y): CB 40.213 40.213 39.319 0.894 RESID 119 (Y): H 9.315 9.315 9.161 0.154 RESID 120 (K): N 126.654 126.654 128.745 -2.091 RESID 120 (K): HA 4.922 4.922 5.158 -0.236 RESID 120 (K): C 173.813 173.813 175.030 -1.217 RESID 120 (K): CA 53.685 53.685 54.343 -0.658 RESID 120 (K): CB 36.014 36.014 35.226 0.788 RESID 120 (K): H 7.342 7.342 8.305 -0.963 RESID 121 (R): N 124.124 124.124 121.885 2.239 RESID 121 (R): HA 4.798 4.798 5.062 -0.264 RESID 121 (R): C 174.874 174.874 174.985 -0.111 RESID 121 (R): CB 34.257 34.257 32.986 1.271 RESID 121 (R): H 9.087 9.087 8.751 0.336 RESID 122 (T): N 122.859 122.859 122.127 0.732 RESID 122 (T): HA 5.224 5.224 5.220 0.004 RESID 122 (T): C 174.321 174.321 173.975 0.346 RESID 122 (T): CA 62.177 62.177 61.836 0.341 RESID 122 (T): CB 69.459 69.459 70.261 -0.802 RESID 122 (T): H 9.358 9.358 9.082 0.276 RESID 123 (S): N 123.389 123.389 123.088 0.301 RESID 123 (S): HA 5.196 5.196 5.379 -0.183 RESID 123 (S): C 172.464 172.464 173.461 -0.997 RESID 123 (S): CA 57.571 57.571 57.504 0.067 RESID 123 (S): CB 65.697 65.697 66.307 -0.610 RESID 123 (S): H 9.749 9.749 9.517 0.232 RESID 124 (K): N 125.058 125.058 123.868 1.190 RESID 124 (K): HA 4.681 4.681 4.463 0.218 RESID 124 (K): C 175.141 175.141 175.689 -0.548 RESID 124 (K): CA 54.444 54.444 55.875 -1.431 RESID 124 (K): CB 33.492 33.492 33.631 -0.139 RESID 124 (K): H 8.808 8.808 8.312 0.496 RESID 125 (K): N 126.114 126.114 123.789 2.325 RESID 125 (K): HA 4.367 4.367 4.864 -0.497 RESID 125 (K): C 176.828 176.828 175.456 1.372 RESID 125 (K): CA 56.752 56.752 55.206 1.546 RESID 125 (K): CB 32.912 32.912 32.842 0.070 RESID 125 (K): H 9.215 9.215 8.565 0.650 RESID 126 (I): N 125.207 125.207 124.726 0.481 RESID 126 (I): HA 4.302 4.302 4.560 -0.258 RESID 126 (I): C 175.240 175.240 173.597 1.643 RESID 126 (I): CA 60.067 60.067 59.812 0.256 RESID 126 (I): CB 38.611 38.611 41.844 -3.233 RESID 126 (I): H 8.777 8.777 8.637 0.140 N HA C CA CB H RESID 3 (T): 1.753 -0.406 -0.712 -0.903 0.160 -0.594 RESID 4 (G): 1.568 ----- -2.463 -0.289 ----- 0.475 RESID 5 (K): 0.096 0.058 -0.429 -0.098 -0.035 -0.038 RESID 6 (Y): 0.013 -0.163 -0.936 -0.963 -0.887 0.862 RESID 7 (E): 0.733 -0.080 -0.640 -0.050 -0.588 0.749 RESID 8 (F): 0.945 0.274 -1.958 0.466 1.444 -0.557 RESID 9 (E): 0.977 0.034 -1.057 -0.046 0.560 0.433 RESID 10 (S): -2.742 -0.473 -0.980 0.451 -1.647 -0.350 RESID 11 (D): -1.347 -0.012 -0.131 -1.504 ----- 0.169 RESID 12 (E): -3.173 0.119 -0.739 ----- 0.468 -0.344 RESID 13 (N): -3.423 0.255 -0.210 -1.205 0.071 -0.079 RESID 14 (Y): -2.764 -0.078 0.079 -0.508 0.375 0.616 RESID 15 (D): -2.878 -0.218 0.140 -1.245 0.162 -0.821 RESID 16 (D): -1.812 0.002 0.601 -1.246 -1.135 0.176 RESID 17 (F): -0.258 0.006 -0.158 0.445 0.763 -0.001 RESID 18 (V): -6.892 0.208 0.812 -1.836 -1.620 -0.047 RESID 19 (K): 1.445 0.028 0.919 -0.226 -0.133 -0.931 RESID 20 (K): 1.252 -0.059 0.531 -0.878 -1.911 0.355 RESID 21 (I): -2.283 0.160 0.335 0.065 -1.048 -0.066 RESID 22 (G): -0.242 ----- 0.179 0.622 ----- -0.125 RESID 23 (L): -1.887 -0.294 ----- 0.414 -0.485 -0.475 RESID 24 (P): ----- 0.024 0.431 -0.385 -0.467 ----- RESID 25 (A): -4.578 -0.057 -0.024 -0.363 -0.309 0.002 RESID 26 (D): -1.803 -0.057 0.806 -1.441 -2.269 0.212 RESID 27 (K): 3.711 -0.152 -0.872 0.644 -1.222 -0.236 RESID 28 (I): -2.507 -0.256 3.243 -0.426 -1.224 -0.362 RESID 29 (E): 0.884 0.121 -0.125 -0.153 -1.710 -0.493 RESID 30 (M): -1.109 -0.250 0.414 1.279 0.175 0.074 RESID 31 (G): -2.001 ----- -0.812 0.809 ----- -0.676 RESID 32 (R): 2.407 -1.129 1.134 1.622 -2.429 -0.819 RESID 33 (N): 12.601 -0.271 -0.207 -0.620 -0.015 0.664 RESID 34 (C): -1.936 -0.542 0.753 -0.598 -3.174 -0.208 RESID 35 (K): 5.543 -0.195 -0.224 -0.632 -1.746 0.046 RESID 36 (I): -0.075 -0.680 1.157 4.191 2.239 -0.471 RESID 37 (V): 2.162 0.018 -0.851 -0.083 1.100 -0.386 RESID 38 (T): 2.089 -0.037 0.049 0.155 0.642 0.068 RESID 39 (E): -2.499 0.511 -0.634 -1.543 1.526 0.883 RESID 40 (V): -0.770 -0.564 0.815 -0.224 0.275 0.427 RESID 41 (V): -0.542 -0.294 -0.495 1.765 -1.067 0.567 RESID 42 (Q): 3.673 0.423 -0.409 -2.639 0.381 -0.358 RESID 43 (N): -1.649 -0.024 0.057 -0.779 0.301 0.839 RESID 44 (G): 2.335 ----- -1.626 0.233 ----- 0.627 RESID 45 (N): 2.518 0.164 1.124 -0.296 -1.835 0.627 RESID 46 (D): -0.246 -0.017 0.133 0.719 -0.827 0.302 RESID 47 (F): -5.025 -0.137 1.243 0.565 2.933 0.727 RESID 48 (T): 0.899 0.294 -1.374 1.522 1.070 0.368 RESID 49 (W): 3.379 -0.049 0.904 0.974 0.070 0.546 RESID 50 (T): 8.096 0.936 0.317 -0.358 0.567 1.158 RESID 51 (Q): -1.831 -0.238 0.507 1.958 -1.555 0.287 RESID 52 (H): -2.702 0.079 0.527 -1.075 -2.818 0.494 RESID 53 (F): 5.186 -0.383 ----- 2.890 -1.302 -0.341 RESID 54 (P): ----- -0.080 0.783 0.008 -0.564 ----- RESID 55 (G): 0.974 ----- 1.083 0.151 ----- 0.340 RESID 56 (G): 0.819 ----- 1.374 -0.344 ----- 0.701 RESID 57 (R): 4.988 -0.002 0.831 -0.151 0.709 0.061 RESID 58 (T): 5.199 0.530 -0.178 1.433 0.061 0.470 RESID 59 (T): 6.483 -0.181 -0.142 0.661 -1.224 0.309 RESID 60 (T): 3.258 -0.084 -0.836 -0.264 -0.514 0.430 RESID 61 (N): 0.113 0.270 -0.397 -0.145 2.547 -0.443 RESID 62 (S): 1.147 0.235 -0.867 -0.338 -0.374 0.334 RESID 63 (F): 0.684 0.020 -1.406 -0.387 -2.062 0.125 RESID 64 (T): 1.486 0.630 0.356 -1.281 1.122 1.059 RESID 65 (I): 0.258 0.186 -0.888 -2.517 -0.909 -0.065 RESID 66 (D): -7.964 -0.179 0.084 1.682 -2.119 0.048 RESID 67 (K): 1.908 0.205 0.826 -1.176 -1.128 0.372 RESID 68 (E): 7.508 -0.188 -0.132 1.769 ----- 0.394 RESID 69 (A): 4.076 0.282 0.300 -0.545 -0.672 0.030 RESID 70 (D): -4.241 0.039 0.225 -0.321 -0.032 -0.337 RESID 71 (M): 2.212 -0.126 0.289 0.414 2.980 0.238 RESID 72 (E): -0.805 0.208 0.757 -1.331 0.636 1.047 RESID 73 (T): -6.570 -0.116 1.582 -0.718 -0.900 0.141 RESID 74 (M): 1.198 0.299 -0.081 1.661 ----- -0.123 RESID 75 (G): -0.581 ----- -0.873 -0.916 ----- 0.464 RESID 76 (G): 0.239 ----- -1.168 -0.021 ----- 0.255 RESID 77 (R): -0.206 -0.035 0.603 -0.262 -0.212 -0.454 RESID 78 (K): 1.573 0.242 0.861 -0.431 -0.531 0.134 RESID 79 (F): -2.635 -0.113 -1.788 -0.350 -1.212 0.363 RESID 80 (K): 0.310 0.117 0.850 -1.038 0.420 -0.037 RESID 81 (A): -5.263 0.158 0.230 0.149 0.566 -0.398 RESID 82 (T): 1.578 -0.570 -1.072 0.111 -1.123 0.025 RESID 83 (V): 6.419 -0.809 -0.535 1.435 -2.699 1.766 RESID 84 (K): 3.196 0.039 0.350 0.076 -0.678 -0.482 RESID 85 (M): 0.485 0.319 0.032 -0.338 -2.060 0.438 RESID 86 (E): 4.428 0.030 0.732 -1.755 2.338 -0.144 RESID 87 (G): 6.634 ----- -0.100 2.164 ----- 0.587 RESID 88 (G): 3.257 ----- -1.084 -0.222 ----- 0.305 RESID 89 (K): 1.463 -0.056 -0.086 -0.146 -0.852 0.212 RESID 90 (I): -1.820 0.191 0.975 -0.586 0.628 0.612 RESID 91 (V): -3.804 -0.319 0.573 1.854 -0.155 -0.008 RESID 92 (A): -1.891 0.076 -1.349 -0.233 0.540 0.120 RESID 93 (D): -1.309 0.542 -1.078 -0.312 2.008 0.607 RESID 94 (F): -0.927 0.198 ----- -1.579 -3.636 0.897 RESID 95 (P): ----- -0.105 0.506 0.690 -0.804 ----- RESID 96 (N): 2.560 0.294 0.924 -1.053 -0.124 0.148 RESID 97 (Y): 1.643 -1.001 -0.858 2.540 -0.750 0.634 RESID 98 (H): 0.409 0.273 -0.502 -0.656 -1.680 0.054 RESID 99 (H): 0.818 -0.058 -0.515 1.047 2.322 0.715 RESID 100 (T): -1.998 0.105 -0.174 -1.725 0.256 0.716 RESID 101 (A): -4.901 0.364 0.138 0.092 1.409 -0.060 RESID 102 (E): -2.519 0.144 -1.710 -0.746 ----- 0.676 RESID 103 (I): 0.445 -0.083 1.178 -2.677 -2.861 -0.152 RESID 104 (S): -1.290 0.148 ----- -2.074 -0.477 0.160 RESID 105 (G): ----- ----- 0.857 2.174 ----- ----- RESID 106 (G): 0.201 ----- 0.107 -0.544 ----- 0.059 RESID 107 (K): 1.369 0.202 -0.067 -0.654 -1.506 0.196 RESID 108 (L): -2.231 -0.296 0.207 0.417 -0.180 -0.453 RESID 109 (V): 2.848 -0.216 1.891 2.112 -1.666 0.548 RESID 110 (E): 1.559 0.093 0.224 -0.944 ----- 0.543 RESID 111 (I): 2.041 0.292 0.422 -0.531 -1.409 0.580 RESID 112 (S): 0.893 -0.105 -2.042 -0.968 -0.054 0.459 RESID 113 (T): -3.628 0.363 1.090 -1.001 0.194 0.267 RESID 114 (S): -0.208 -1.074 0.105 0.042 -0.254 -0.326 RESID 115 (S): 0.704 -0.127 -0.005 -1.176 0.401 0.199 RESID 116 (G): -0.486 ----- -0.582 -0.112 ----- 0.374 RESID 117 (V): -0.941 0.048 -1.154 -0.291 0.195 0.381 RESID 118 (V): -1.842 0.113 0.574 0.893 -0.117 -0.112 RESID 119 (Y): -1.045 0.116 -0.823 -0.935 0.894 0.154 RESID 120 (K): -2.091 -0.236 -1.217 -0.658 0.788 -0.963 RESID 121 (R): 2.239 -0.264 -0.111 ----- 1.271 0.336 RESID 122 (T): 0.732 0.004 0.346 0.341 -0.802 0.276 RESID 123 (S): 0.301 -0.183 -0.997 0.067 -0.610 0.232 RESID 124 (K): 1.190 0.218 -0.548 -1.431 -0.139 0.496 RESID 125 (K): 2.325 -0.497 1.372 1.546 0.070 0.650 RESID 126 (I): 0.481 -0.258 1.643 0.256 -3.233 0.140 DATA CS_STAT_INFO N RMS: 3.134 ppm Count: 121 Average Difference: -0.283 +/- 3.135 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 138 Average Difference: -0.004 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.906 ppm Count: 121 Average Difference: 0.001 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 123 Average Difference: 0.072 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 107 Average Difference: 0.325 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 121 Average Difference: -0.185 +/- 0.470 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 119.046 -4.625 RESID 2 (F): HA 4.205 4.205 4.868 -0.663 RESID 2 (F): C 177.675 177.675 176.458 1.217 RESID 2 (F): CA 59.748 59.748 57.397 2.351 RESID 2 (F): CB 41.014 41.014 40.344 0.670 RESID 2 (F): H 9.501 9.501 8.111 1.390 RESID 3 (T): N 118.304 118.304 116.180 2.124 RESID 3 (T): HA 4.021 4.021 4.339 -0.318 RESID 3 (T): C 173.811 173.811 175.105 -1.294 RESID 3 (T): CA 63.646 63.646 64.379 -0.733 RESID 3 (T): CB 69.230 69.230 68.663 0.567 RESID 3 (T): H 7.721 7.721 7.959 -0.238 RESID 4 (G): N 113.320 113.320 111.686 1.634 RESID 4 (G): C 169.382 169.382 171.800 -2.418 RESID 4 (G): CA 44.343 44.343 44.570 -0.227 RESID 4 (G): H 8.881 8.881 8.273 0.608 RESID 5 (K): N 120.330 120.330 120.191 0.139 RESID 5 (K): HA 5.255 5.255 5.366 -0.111 RESID 5 (K): C 174.306 174.306 174.750 -0.444 RESID 5 (K): CA 54.232 54.232 53.946 0.286 RESID 5 (K): CB 35.137 35.137 35.654 -0.517 RESID 5 (K): H 7.914 7.914 8.164 -0.250 RESID 6 (Y): N 122.260 122.260 122.146 0.114 RESID 6 (Y): HA 5.617 5.617 5.883 -0.266 RESID 6 (Y): C 174.519 174.519 175.613 -1.094 RESID 6 (Y): CA 55.158 55.158 56.206 -1.048 RESID 6 (Y): CB 41.637 41.637 42.520 -0.883 RESID 6 (Y): H 9.736 9.736 8.645 1.091 RESID 7 (E): N 122.025 122.025 120.430 1.595 RESID 7 (E): HA 5.096 5.096 5.178 -0.082 RESID 7 (E): C 174.888 174.888 175.566 -0.678 RESID 7 (E): CA 53.988 53.988 53.450 0.537 RESID 7 (E): CB 33.716 33.716 34.774 -1.058 RESID 7 (E): H 9.461 9.461 8.654 0.807 RESID 8 (F): N 126.529 126.529 121.753 4.776 RESID 8 (F): HA 4.599 4.599 4.367 0.232 RESID 8 (F): C 172.999 172.999 174.934 -1.935 RESID 8 (F): CA 59.847 59.847 59.864 -0.016 RESID 8 (F): CB 40.687 40.687 39.547 1.140 RESID 8 (F): H 7.986 7.986 8.975 -0.989 RESID 9 (E): N 129.046 129.046 127.099 1.947 RESID 9 (E): HA 4.306 4.306 4.276 0.030 RESID 9 (E): C 174.528 174.528 175.225 -0.697 RESID 9 (E): CA 56.545 56.545 56.395 0.150 RESID 9 (E): CB 32.798 32.798 32.462 0.336 RESID 9 (E): H 9.151 9.151 8.226 0.925 RESID 10 (S): N 111.041 111.041 113.613 -2.572 RESID 10 (S): HA 4.258 4.258 4.611 -0.353 RESID 10 (S): C 171.216 171.216 172.152 -0.936 RESID 10 (S): CA 57.930 57.930 57.487 0.443 RESID 10 (S): CB 64.720 64.720 66.454 -1.734 RESID 10 (S): H 7.612 7.612 7.813 -0.201 RESID 11 (D): N 118.058 118.058 118.886 -0.828 RESID 11 (D): HA 5.500 5.500 5.221 0.279 RESID 11 (D): C 174.845 174.845 174.679 0.166 RESID 11 (D): CA 51.633 51.633 53.432 -1.799 RESID 11 (D): H 8.632 8.632 8.411 0.221 RESID 12 (E): N 117.523 117.523 120.826 -3.303 RESID 12 (E): HA 4.782 4.782 4.695 0.087 RESID 12 (E): C 175.293 175.293 176.188 -0.895 RESID 12 (E): CB 33.450 33.450 33.091 0.359 RESID 12 (E): H 8.562 8.562 9.086 -0.524 RESID 13 (N): N 118.877 118.877 121.441 -2.564 RESID 13 (N): HA 4.742 4.742 4.492 0.250 RESID 13 (N): C 175.303 175.303 175.336 -0.033 RESID 13 (N): CA 53.373 53.373 54.485 -1.112 RESID 13 (N): CB 37.207 37.207 37.084 0.123 RESID 13 (N): H 9.110 9.110 9.159 -0.049 RESID 14 (Y): N 118.061 118.061 120.737 -2.676 RESID 14 (Y): HA 4.015 4.015 4.214 -0.199 RESID 14 (Y): C 176.581 176.581 176.648 -0.067 RESID 14 (Y): CA 62.797 62.797 63.477 -0.680 RESID 14 (Y): CB 38.998 38.998 38.607 0.391 RESID 14 (Y): H 8.731 8.731 7.807 0.924 RESID 15 (D): N 115.317 115.317 117.511 -2.194 RESID 15 (D): HA 4.112 4.112 4.347 -0.235 RESID 15 (D): C 178.333 178.333 178.147 0.186 RESID 15 (D): CA 57.819 57.819 59.234 -1.415 RESID 15 (D): CB 40.410 40.410 40.178 0.231 RESID 15 (D): H 8.316 8.316 9.090 -0.774 RESID 16 (D): N 117.774 117.774 119.963 -2.189 RESID 16 (D): HA 4.392 4.392 4.379 0.013 RESID 16 (D): C 178.597 178.597 178.259 0.338 RESID 16 (D): CA 56.348 56.348 57.188 -0.840 RESID 16 (D): CB 39.883 39.883 40.886 -1.003 RESID 16 (D): H 8.449 8.449 8.305 0.144 RESID 17 (F): N 120.363 120.363 121.097 -0.734 RESID 17 (F): HA 4.068 4.068 4.102 -0.034 RESID 17 (F): C 176.755 176.755 176.827 -0.072 RESID 17 (F): CA 61.840 61.840 61.233 0.607 RESID 17 (F): CB 39.794 39.794 38.968 0.826 RESID 17 (F): H 7.931 7.931 8.163 -0.232 RESID 18 (V): N 110.180 110.180 117.358 -7.178 RESID 18 (V): HA 3.595 3.595 3.257 0.338 RESID 18 (V): C 178.434 178.434 177.645 0.789 RESID 18 (V): CA 64.697 64.697 66.392 -1.695 RESID 18 (V): CB 29.602 29.602 31.130 -1.528 RESID 18 (V): H 8.294 8.294 8.220 0.074 RESID 19 (K): N 119.749 119.749 118.354 1.395 RESID 19 (K): HA 4.108 4.108 4.066 0.042 RESID 19 (K): C 179.796 179.796 178.993 0.803 RESID 19 (K): CA 58.320 58.320 58.218 0.102 RESID 19 (K): CB 31.918 31.918 31.887 0.031 RESID 19 (K): H 7.382 7.382 8.414 -1.032 RESID 20 (K): N 121.187 121.187 120.001 1.186 RESID 20 (K): HA 4.071 4.071 4.118 -0.047 RESID 20 (K): C 179.071 179.071 178.706 0.365 RESID 20 (K): CA 57.347 57.347 58.444 -1.097 RESID 20 (K): CB 30.633 30.633 32.490 -1.857 RESID 20 (K): H 7.718 7.718 7.314 0.404 RESID 21 (I): N 109.363 109.363 112.124 -2.761 RESID 21 (I): HA 4.212 4.212 4.012 0.200 RESID 21 (I): C 176.366 176.366 176.150 0.216 RESID 21 (I): CA 61.610 61.610 61.699 -0.089 RESID 21 (I): CB 36.968 36.968 38.019 -1.051 RESID 21 (I): H 7.591 7.591 7.669 -0.078 RESID 22 (G): N 107.961 107.961 107.735 0.226 RESID 22 (G): C 174.877 174.877 174.760 0.117 RESID 22 (G): CA 45.510 45.510 44.752 0.757 RESID 22 (G): H 7.260 7.260 7.276 -0.016 RESID 23 (L): N 120.597 120.597 122.571 -1.974 RESID 23 (L): HA 4.207 4.207 4.420 -0.213 RESID 23 (L): CA 52.923 52.923 52.991 -0.068 RESID 23 (L): CB 42.241 42.241 42.766 -0.525 RESID 23 (L): H 7.314 7.314 7.828 -0.514 RESID 24 (P): HA 4.537 4.537 4.478 0.059 RESID 24 (P): C 177.702 177.702 177.578 0.124 RESID 24 (P): CA 61.891 61.891 62.563 -0.672 RESID 24 (P): CB 32.260 32.260 32.612 -0.352 RESID 25 (A): N 123.142 123.142 127.141 -3.999 RESID 25 (A): HA 3.935 3.935 3.919 0.016 RESID 25 (A): C 179.461 179.461 179.670 -0.209 RESID 25 (A): CA 55.314 55.314 55.239 0.076 RESID 25 (A): CB 18.220 18.220 18.372 -0.152 RESID 25 (A): H 8.738 8.738 8.690 0.048 RESID 26 (D): N 115.440 115.440 116.759 -1.319 RESID 26 (D): HA 4.379 4.379 4.436 -0.057 RESID 26 (D): C 179.291 179.291 177.855 1.436 RESID 26 (D): CA 56.015 56.015 56.968 -0.953 RESID 26 (D): CB 38.136 38.136 40.718 -2.582 RESID 26 (D): H 8.971 8.971 8.632 0.339 RESID 27 (K): N 122.292 122.292 117.195 5.097 RESID 27 (K): HA 4.160 4.160 4.350 -0.190 RESID 27 (K): C 177.758 177.758 178.714 -0.956 RESID 27 (K): CA 58.022 58.022 57.035 0.987 RESID 27 (K): CB 31.334 31.334 32.726 -1.392 RESID 27 (K): H 7.434 7.434 7.632 -0.198 RESID 28 (I): N 119.737 119.737 121.999 -2.262 RESID 28 (I): HA 3.586 3.586 3.759 -0.173 RESID 28 (I): C 180.386 180.386 178.730 1.656 RESID 28 (I): CA 65.027 65.027 65.685 -0.658 RESID 28 (I): CB 37.002 37.002 38.014 -1.012 RESID 28 (I): H 8.016 8.016 8.612 -0.596 RESID 29 (E): N 117.216 117.216 118.118 -0.902 RESID 29 (E): HA 4.294 4.294 4.127 0.167 RESID 29 (E): C 179.024 179.024 179.174 -0.150 RESID 29 (E): CA 58.139 58.139 58.947 -0.808 RESID 29 (E): CB 28.028 28.028 29.101 -1.073 RESID 29 (E): H 7.755 7.755 8.108 -0.353 RESID 30 (M): N 119.183 119.183 120.190 -1.007 RESID 30 (M): HA 4.194 4.194 4.448 -0.254 RESID 30 (M): C 177.683 177.683 177.134 0.549 RESID 30 (M): CA 58.150 58.150 56.772 1.378 RESID 30 (M): CB 33.162 33.162 32.819 0.343 RESID 30 (M): H 7.659 7.659 7.804 -0.145 RESID 31 (G): N 102.603 102.603 104.373 -1.770 RESID 31 (G): C 172.264 172.264 173.445 -1.181 RESID 31 (G): CA 45.433 45.433 44.619 0.814 RESID 31 (G): H 7.839 7.839 8.170 -0.331 RESID 32 (R): N 121.453 121.453 119.510 1.943 RESID 32 (R): HA 3.072 3.072 4.250 -1.178 RESID 32 (R): C 175.932 175.932 175.362 0.570 RESID 32 (R): CA 56.894 56.894 55.222 1.672 RESID 32 (R): CB 29.004 29.004 30.908 -1.904 RESID 32 (R): H 6.954 6.954 7.728 -0.774 RESID 33 (N): N 127.905 127.905 116.855 11.050 RESID 33 (N): HA 4.066 4.066 3.606 0.460 RESID 33 (N): C 173.939 173.939 174.029 -0.090 RESID 33 (N): CA 53.539 53.539 54.020 -0.481 RESID 33 (N): CB 37.017 37.017 37.736 -0.719 RESID 33 (N): H 8.990 8.990 8.290 0.700 RESID 34 (C): N 116.649 116.649 117.906 -1.257 RESID 34 (C): HA 4.018 4.018 4.438 -0.420 RESID 34 (C): C 175.384 175.384 175.126 0.258 RESID 34 (C): CA 57.216 57.216 58.382 -1.166 RESID 34 (C): CB 27.200 27.200 29.891 -2.691 RESID 34 (C): H 7.443 7.443 7.654 -0.211 RESID 35 (K): N 130.727 130.727 124.572 6.155 RESID 35 (K): HA 4.296 4.296 4.410 -0.114 RESID 35 (K): C 175.272 175.272 175.174 0.098 RESID 35 (K): CA 55.577 55.577 55.702 -0.125 RESID 35 (K): CB 29.487 29.487 30.527 -1.040 RESID 35 (K): H 8.691 8.691 8.585 0.106 RESID 36 (I): N 125.658 125.658 124.799 0.859 RESID 36 (I): HA 4.010 4.010 4.653 -0.643 RESID 36 (I): C 177.115 177.115 175.936 1.179 RESID 36 (I): CA 62.608 62.608 58.929 3.679 RESID 36 (I): CB 39.739 39.739 37.054 2.685 RESID 36 (I): H 7.658 7.658 8.133 -0.475 RESID 37 (V): N 130.730 130.730 129.698 1.032 RESID 37 (V): HA 5.105 5.105 5.052 0.053 RESID 37 (V): C 175.295 175.295 176.056 -0.761 RESID 37 (V): CA 60.845 60.845 61.697 -0.852 RESID 37 (V): CB 33.716 33.716 32.735 0.981 RESID 37 (V): H 7.909 7.909 8.267 -0.358 RESID 38 (T): N 127.066 127.066 125.716 1.350 RESID 38 (T): HA 5.405 5.405 5.381 0.024 RESID 38 (T): C 174.035 174.035 174.074 -0.039 RESID 38 (T): CA 61.303 61.303 61.174 0.129 RESID 38 (T): CB 70.474 70.474 69.602 0.872 RESID 38 (T): H 9.393 9.393 9.122 0.271 RESID 39 (E): N 126.804 126.804 129.583 -2.779 RESID 39 (E): HA 5.216 5.216 4.640 0.576 RESID 39 (E): C 174.379 174.379 174.968 -0.589 RESID 39 (E): CA 54.232 54.232 55.977 -1.744 RESID 39 (E): CB 32.531 32.531 31.285 1.246 RESID 39 (E): H 9.728 9.728 8.630 1.098 RESID 40 (V): N 125.405 125.405 126.368 -0.963 RESID 40 (V): HA 4.859 4.859 5.041 -0.182 RESID 40 (V): C 176.139 176.139 175.464 0.675 RESID 40 (V): CA 60.091 60.091 60.673 -0.582 RESID 40 (V): CB 33.952 33.952 33.378 0.574 RESID 40 (V): H 9.326 9.326 8.920 0.406 RESID 41 (V): N 127.197 127.197 127.610 -0.413 RESID 41 (V): HA 4.144 4.144 4.420 -0.276 RESID 41 (V): C 173.604 173.604 174.418 -0.814 RESID 41 (V): CA 62.522 62.522 60.963 1.559 RESID 41 (V): CB 33.757 33.757 33.438 0.319 RESID 41 (V): H 8.811 8.811 8.050 0.761 RESID 42 (Q): N 130.317 130.317 127.453 2.864 RESID 42 (Q): HA 4.430 4.430 4.218 0.212 RESID 42 (Q): C 174.239 174.239 174.776 -0.537 RESID 42 (Q): CA 52.960 52.960 56.092 -3.132 RESID 42 (Q): CB 29.877 29.877 29.008 0.869 RESID 42 (Q): H 8.345 8.345 8.729 -0.384 RESID 43 (N): N 125.513 125.513 125.303 0.210 RESID 43 (N): HA 4.826 4.826 4.856 -0.030 RESID 43 (N): C 175.350 175.350 174.870 0.480 RESID 43 (N): CA 51.303 51.303 52.959 -1.656 RESID 43 (N): CB 39.051 39.051 39.674 -0.623 RESID 43 (N): H 8.772 8.772 8.011 0.761 RESID 44 (G): N 115.694 115.694 110.691 5.003 RESID 44 (G): C 173.199 173.199 174.960 -1.761 RESID 44 (G): CA 46.964 46.964 47.101 -0.137 RESID 44 (G): H 9.187 9.187 8.464 0.723 RESID 45 (N): N 125.520 125.520 123.524 1.996 RESID 45 (N): HA 4.991 4.991 4.754 0.237 RESID 45 (N): C 173.822 173.822 173.940 -0.118 RESID 45 (N): CA 52.215 52.215 52.756 -0.541 RESID 45 (N): CB 38.700 38.700 39.989 -1.289 RESID 45 (N): H 8.854 8.854 8.251 0.603 RESID 46 (D): N 120.842 120.842 121.299 -0.457 RESID 46 (D): HA 5.185 5.185 5.060 0.125 RESID 46 (D): C 174.705 174.705 174.774 -0.069 RESID 46 (D): CA 53.658 53.658 52.834 0.824 RESID 46 (D): CB 41.025 41.025 39.912 1.113 RESID 46 (D): H 7.921 7.921 7.715 0.206 RESID 47 (F): N 121.470 121.470 122.433 -0.963 RESID 47 (F): HA 5.161 5.161 4.959 0.202 RESID 47 (F): C 177.125 177.125 175.948 1.177 RESID 47 (F): CA 56.591 56.591 56.432 0.159 RESID 47 (F): CB 44.035 44.035 40.954 3.081 RESID 47 (F): H 9.263 9.263 7.901 1.362 RESID 48 (T): N 116.950 116.950 115.980 0.970 RESID 48 (T): HA 4.861 4.861 4.879 -0.018 RESID 48 (T): C 172.499 172.499 174.171 -1.672 RESID 48 (T): CA 62.943 62.943 61.248 1.695 RESID 48 (T): CB 70.360 70.360 69.867 0.493 RESID 48 (T): H 8.831 8.831 8.380 0.451 RESID 49 (W): N 132.266 132.266 128.815 3.451 RESID 49 (W): HA 4.955 4.955 4.989 -0.034 RESID 49 (W): C 175.842 175.842 175.244 0.598 RESID 49 (W): CA 57.286 57.286 56.480 0.806 RESID 49 (W): CB 31.894 31.894 31.431 0.463 RESID 49 (W): H 9.914 9.914 9.654 0.260 RESID 50 (T): N 131.707 131.707 123.256 8.451 RESID 50 (T): HA 5.928 5.928 4.690 1.238 RESID 50 (T): C 173.408 173.408 173.348 0.060 RESID 50 (T): CA 60.993 60.993 61.627 -0.634 RESID 50 (T): CB 70.957 70.957 69.549 1.408 RESID 50 (T): H 9.524 9.524 8.362 1.162 RESID 51 (Q): N 124.680 124.680 126.677 -1.997 RESID 51 (Q): HA 5.056 5.056 4.934 0.122 RESID 51 (Q): C 175.328 175.328 174.967 0.361 RESID 51 (Q): CA 56.309 56.309 54.572 1.737 RESID 51 (Q): CB 29.046 29.046 30.446 -1.400 RESID 51 (Q): H 9.456 9.456 9.136 0.320 RESID 52 (H): N 122.268 122.268 125.148 -2.880 RESID 52 (H): HA 5.051 5.051 4.925 0.126 RESID 52 (H): C 174.819 174.819 173.774 1.045 RESID 52 (H): CA 54.039 54.039 55.137 -1.098 RESID 52 (H): CB 29.432 29.432 32.044 -2.612 RESID 52 (H): H 9.534 9.534 8.948 0.586 RESID 53 (F): N 129.837 129.837 124.692 5.145 RESID 53 (F): HA 4.584 4.584 4.976 -0.392 RESID 53 (F): CA 56.312 56.312 53.352 2.960 RESID 53 (F): CB 40.660 40.660 41.921 -1.261 RESID 53 (F): H 8.641 8.641 9.021 -0.380 RESID 54 (P): HA 4.291 4.291 4.362 -0.071 RESID 54 (P): C 177.389 177.389 176.669 0.720 RESID 54 (P): CA 63.569 63.569 63.630 -0.062 RESID 54 (P): CB 30.471 30.471 31.111 -0.640 RESID 55 (G): N 113.867 113.867 112.664 1.203 RESID 55 (G): C 175.164 175.164 174.095 1.069 RESID 55 (G): CA 45.258 45.258 45.126 0.132 RESID 55 (G): H 8.926 8.926 8.596 0.330 RESID 56 (G): N 108.877 108.877 108.505 0.372 RESID 56 (G): C 174.054 174.054 172.847 1.207 RESID 56 (G): CA 44.534 44.534 44.631 -0.097 RESID 56 (G): H 8.426 8.426 7.832 0.594 RESID 57 (R): N 123.871 123.871 118.622 5.249 RESID 57 (R): HA 4.483 4.483 4.529 -0.046 RESID 57 (R): C 176.728 176.728 175.592 1.136 RESID 57 (R): CA 56.217 56.217 56.529 -0.312 RESID 57 (R): CB 31.388 31.388 30.871 0.517 RESID 57 (R): H 8.474 8.474 8.399 0.075 RESID 58 (T): N 122.156 122.156 117.245 4.911 RESID 58 (T): HA 5.299 5.299 4.747 0.552 RESID 58 (T): C 174.092 174.092 173.834 0.258 RESID 58 (T): CA 62.125 62.125 60.803 1.322 RESID 58 (T): CB 70.339 70.339 70.360 -0.021 RESID 58 (T): H 8.818 8.818 8.227 0.591 RESID 59 (T): N 127.287 127.287 121.625 5.662 RESID 59 (T): HA 4.505 4.505 4.625 -0.120 RESID 59 (T): C 172.626 172.626 172.672 -0.046 RESID 59 (T): CA 62.163 62.163 62.007 0.156 RESID 59 (T): CB 70.565 70.565 71.306 -0.741 RESID 59 (T): H 9.281 9.281 8.813 0.468 RESID 60 (T): N 123.658 123.658 122.653 1.005 RESID 60 (T): HA 5.105 5.105 5.240 -0.135 RESID 60 (T): C 172.453 172.453 173.545 -1.092 RESID 60 (T): CA 61.277 61.277 61.114 0.163 RESID 60 (T): CB 70.432 70.432 70.407 0.025 RESID 60 (T): H 8.952 8.952 8.498 0.454 RESID 61 (N): N 124.292 124.292 125.831 -1.539 RESID 61 (N): HA 5.384 5.384 5.105 0.279 RESID 61 (N): C 173.609 173.609 173.989 -0.380 RESID 61 (N): CA 52.190 52.190 52.522 -0.332 RESID 61 (N): CB 43.987 43.987 42.586 1.401 RESID 61 (N): H 8.848 8.848 9.286 -0.438 RESID 62 (S): N 118.046 118.046 117.896 0.150 RESID 62 (S): HA 5.659 5.659 5.246 0.413 RESID 62 (S): C 172.545 172.545 173.335 -0.790 RESID 62 (S): CA 56.974 56.974 57.321 -0.347 RESID 62 (S): CB 64.719 64.719 64.306 0.413 RESID 62 (S): H 8.986 8.986 8.825 0.161 RESID 63 (F): N 118.769 118.769 120.825 -2.056 RESID 63 (F): HA 5.016 5.016 5.017 -0.001 RESID 63 (F): C 172.500 172.500 173.749 -1.249 RESID 63 (F): CA 55.793 55.793 56.634 -0.841 RESID 63 (F): CB 39.459 39.459 41.587 -2.128 RESID 63 (F): H 8.514 8.514 8.146 0.368 RESID 64 (T): N 120.318 120.318 117.559 2.759 RESID 64 (T): HA 5.617 5.617 4.718 0.899 RESID 64 (T): C 175.240 175.240 174.226 1.014 RESID 64 (T): CA 60.409 60.409 61.346 -0.938 RESID 64 (T): CB 71.213 71.213 70.950 0.263 RESID 64 (T): H 9.743 9.743 8.734 1.009 RESID 65 (I): N 127.640 127.640 127.040 0.600 RESID 65 (I): HA 4.089 4.089 3.842 0.247 RESID 65 (I): C 176.477 176.477 177.360 -0.883 RESID 65 (I): CA 59.299 59.299 61.953 -2.654 RESID 65 (I): CB 35.445 35.445 36.512 -1.067 RESID 65 (I): H 8.961 8.961 8.258 0.703 RESID 66 (D): N 117.361 117.361 124.172 -6.811 RESID 66 (D): HA 4.080 4.080 4.232 -0.152 RESID 66 (D): C 174.730 174.730 174.320 0.410 RESID 66 (D): CA 57.150 57.150 56.012 1.138 RESID 66 (D): CB 38.442 38.442 40.474 -2.032 RESID 66 (D): H 9.264 9.264 9.284 -0.020 RESID 67 (K): N 121.171 121.171 119.198 1.973 RESID 67 (K): HA 4.805 4.805 4.635 0.170 RESID 67 (K): C 175.115 175.115 174.674 0.441 RESID 67 (K): CA 53.900 53.900 54.352 -0.452 RESID 67 (K): CB 34.256 34.256 35.540 -1.284 RESID 67 (K): H 8.185 8.185 7.760 0.425 RESID 68 (E): N 130.373 130.373 124.611 5.762 RESID 68 (E): HA 4.194 4.194 4.401 -0.207 RESID 68 (E): C 175.449 175.449 175.401 0.048 RESID 68 (E): CA 58.343 58.343 56.708 1.635 RESID 68 (E): H 8.879 8.879 8.696 0.183 RESID 69 (A): N 130.113 130.113 126.655 3.458 RESID 69 (A): HA 4.924 4.924 4.678 0.246 RESID 69 (A): C 175.797 175.797 175.578 0.219 RESID 69 (A): CA 50.151 50.151 50.442 -0.291 RESID 69 (A): CB 22.239 22.239 22.843 -0.604 RESID 69 (A): H 8.864 8.864 8.923 -0.059 RESID 70 (D): N 120.889 120.889 119.783 1.106 RESID 70 (D): HA 4.852 4.852 5.096 -0.244 RESID 70 (D): C 175.541 175.541 174.809 0.732 RESID 70 (D): CA 54.211 54.211 53.069 1.141 RESID 70 (D): CB 41.052 41.052 41.995 -0.944 RESID 70 (D): H 8.319 8.319 8.578 -0.259 RESID 71 (M): N 125.005 125.005 120.393 4.612 RESID 71 (M): HA 4.743 4.743 5.131 -0.388 RESID 71 (M): C 174.047 174.047 173.778 0.269 RESID 71 (M): CA 54.265 54.265 54.051 0.214 RESID 71 (M): CB 39.844 39.844 37.705 2.139 RESID 71 (M): H 8.796 8.796 8.695 0.101 RESID 72 (E): N 118.909 118.909 120.270 -1.361 RESID 72 (E): HA 5.613 5.613 5.535 0.078 RESID 72 (E): C 176.109 176.109 176.047 0.062 RESID 72 (E): CA 53.790 53.790 54.509 -0.719 RESID 72 (E): CB 33.986 33.986 33.521 0.465 RESID 72 (E): H 9.225 9.225 8.736 0.489 RESID 73 (T): N 109.667 109.667 116.721 -7.054 RESID 73 (T): HA 4.538 4.538 4.583 -0.045 RESID 73 (T): C 176.660 176.660 176.145 0.515 RESID 73 (T): CA 59.666 59.666 60.063 -0.397 RESID 73 (T): CB 69.710 69.710 70.021 -0.311 RESID 73 (T): H 8.904 8.904 8.627 0.277 RESID 74 (M): N 117.519 117.519 116.990 0.529 RESID 74 (M): HA 4.776 4.776 4.383 0.393 RESID 74 (M): C 176.641 176.641 176.386 0.255 RESID 74 (M): CA 58.631 58.631 56.939 1.692 RESID 74 (M): H 8.206 8.206 8.438 -0.232 RESID 75 (G): N 103.810 103.810 103.504 0.306 RESID 75 (G): C 173.956 173.956 174.965 -1.009 RESID 75 (G): CA 43.728 43.728 44.689 -0.961 RESID 75 (G): H 8.067 8.067 7.536 0.531 RESID 76 (G): N 108.498 108.498 108.579 -0.081 RESID 76 (G): C 173.267 173.267 173.911 -0.644 RESID 76 (G): CA 44.563 44.563 44.535 0.028 RESID 76 (G): H 7.702 7.702 7.476 0.226 RESID 77 (R): N 121.161 121.161 120.761 0.400 RESID 77 (R): HA 4.348 4.348 4.481 -0.133 RESID 77 (R): C 176.083 176.083 175.363 0.720 RESID 77 (R): CA 55.350 55.350 55.021 0.329 RESID 77 (R): CB 30.904 30.904 31.476 -0.572 RESID 77 (R): H 7.328 7.328 7.852 -0.524 RESID 78 (K): N 126.790 126.790 125.724 1.066 RESID 78 (K): HA 5.147 5.147 4.940 0.207 RESID 78 (K): C 176.961 176.961 176.188 0.773 RESID 78 (K): CA 55.487 55.487 56.103 -0.616 RESID 78 (K): CB 32.769 32.769 33.184 -0.415 RESID 78 (K): H 8.771 8.771 8.704 0.067 RESID 79 (F): N 119.480 119.480 122.057 -2.577 RESID 79 (F): HA 4.898 4.898 4.983 -0.085 RESID 79 (F): C 171.587 171.587 173.303 -1.716 RESID 79 (F): CA 55.817 55.817 56.340 -0.523 RESID 79 (F): CB 40.702 40.702 41.940 -1.238 RESID 79 (F): H 8.794 8.794 8.662 0.132 RESID 80 (K): N 119.760 119.760 120.051 -0.291 RESID 80 (K): HA 5.460 5.460 5.392 0.068 RESID 80 (K): C 176.538 176.538 175.725 0.813 RESID 80 (K): CA 53.988 53.988 55.148 -1.160 RESID 80 (K): CB 35.754 35.754 35.315 0.439 RESID 80 (K): H 8.414 8.414 8.487 -0.073 RESID 81 (A): N 121.171 121.171 126.757 -5.586 RESID 81 (A): HA 4.738 4.738 4.629 0.109 RESID 81 (A): C 175.290 175.290 174.941 0.349 RESID 81 (A): CA 51.262 51.262 51.300 -0.038 RESID 81 (A): CB 22.568 22.568 22.087 0.481 RESID 81 (A): H 8.525 8.525 8.911 -0.386 RESID 82 (T): N 117.970 117.970 116.696 1.274 RESID 82 (T): HA 4.292 4.292 4.812 -0.520 RESID 82 (T): C 172.556 172.556 173.715 -1.159 RESID 82 (T): CA 61.640 61.640 61.385 0.255 RESID 82 (T): CB 68.485 68.485 69.694 -1.209 RESID 82 (T): H 8.448 8.448 8.449 -0.001 RESID 83 (V): N 131.564 131.564 125.393 6.171 RESID 83 (V): HA 3.784 3.784 4.641 -0.857 RESID 83 (V): C 174.167 174.167 174.674 -0.507 RESID 83 (V): CA 62.059 62.059 60.886 1.173 RESID 83 (V): CB 31.076 31.076 33.983 -2.907 RESID 83 (V): H 9.722 9.722 7.949 1.773 RESID 84 (K): N 125.930 125.930 122.746 3.184 RESID 84 (K): HA 4.851 4.851 4.775 0.076 RESID 84 (K): C 175.025 175.025 174.215 0.810 RESID 84 (K): CA 54.213 54.213 54.502 -0.289 RESID 84 (K): CB 35.076 35.076 35.900 -0.824 RESID 84 (K): H 8.541 8.541 9.225 -0.684 RESID 85 (M): N 119.366 119.366 120.449 -1.083 RESID 85 (M): HA 5.517 5.517 5.138 0.379 RESID 85 (M): C 175.698 175.698 175.515 0.183 RESID 85 (M): CA 54.256 54.256 54.857 -0.601 RESID 85 (M): CB 35.406 35.406 36.024 -0.618 RESID 85 (M): H 8.992 8.992 8.559 0.433 RESID 86 (E): N 125.741 125.741 123.612 2.129 RESID 86 (E): HA 4.654 4.654 4.560 0.094 RESID 86 (E): C 177.223 177.223 176.656 0.567 RESID 86 (E): CA 54.213 54.213 55.523 -1.310 RESID 86 (E): CB 31.578 31.578 29.011 2.567 RESID 86 (E): H 9.063 9.063 9.193 -0.130 RESID 87 (G): N 117.720 117.720 113.777 3.943 RESID 87 (G): C 175.275 175.275 174.917 0.358 RESID 87 (G): CA 46.902 46.902 44.705 2.197 RESID 87 (G): H 9.300 9.300 9.049 0.251 RESID 88 (G): N 109.070 109.070 105.178 3.892 RESID 88 (G): C 172.863 172.863 173.184 -0.321 RESID 88 (G): CA 44.853 44.853 45.178 -0.325 RESID 88 (G): H 8.739 8.739 8.629 0.110 RESID 89 (K): N 120.150 120.150 118.837 1.313 RESID 89 (K): HA 5.113 5.113 5.171 -0.058 RESID 89 (K): C 175.487 175.487 175.679 -0.192 RESID 89 (K): CA 54.363 54.363 54.565 -0.202 RESID 89 (K): CB 33.753 33.753 34.224 -0.471 RESID 89 (K): H 7.853 7.853 7.616 0.237 RESID 90 (I): N 124.537 124.537 127.263 -2.726 RESID 90 (I): HA 4.489 4.489 4.417 0.072 RESID 90 (I): C 175.679 175.679 174.937 0.742 RESID 90 (I): CA 60.930 60.930 61.437 -0.507 RESID 90 (I): CB 38.367 38.367 37.381 0.986 RESID 90 (I): H 9.081 9.081 8.792 0.289 RESID 91 (V): N 124.871 124.871 128.934 -4.063 RESID 91 (V): HA 4.591 4.591 5.067 -0.476 RESID 91 (V): C 173.890 173.890 173.311 0.579 RESID 91 (V): CA 60.743 60.743 58.951 1.792 RESID 91 (V): CB 35.279 35.279 35.497 -0.218 RESID 91 (V): H 8.786 8.786 8.798 -0.012 RESID 92 (A): N 129.590 129.590 130.947 -1.357 RESID 92 (A): HA 4.563 4.563 4.629 -0.066 RESID 92 (A): C 173.855 173.855 174.895 -1.040 RESID 92 (A): CA 49.864 49.864 49.839 0.025 RESID 92 (A): CB 21.948 21.948 22.278 -0.330 RESID 92 (A): H 9.228 9.228 9.090 0.138 RESID 93 (D): N 121.654 121.654 121.712 -0.058 RESID 93 (D): HA 5.342 5.342 4.711 0.631 RESID 93 (D): C 173.521 173.521 174.595 -1.074 RESID 93 (D): CA 53.658 53.658 53.804 -0.146 RESID 93 (D): CB 44.462 44.462 42.525 1.937 RESID 93 (D): H 8.326 8.326 7.611 0.715 RESID 94 (F): N 122.296 122.296 123.002 -0.706 RESID 94 (F): HA 5.024 5.024 4.819 0.205 RESID 94 (F): CA 53.952 53.952 55.330 -1.378 RESID 94 (F): CB 38.958 38.958 42.353 -3.395 RESID 94 (F): H 8.776 8.776 7.821 0.955 RESID 95 (P): HA 4.396 4.396 4.446 -0.050 RESID 95 (P): C 177.375 177.375 176.718 0.657 RESID 95 (P): CA 64.386 64.386 63.869 0.517 RESID 95 (P): CB 30.432 30.432 31.385 -0.953 RESID 96 (N): N 120.924 120.924 120.362 0.562 RESID 96 (N): HA 4.619 4.619 4.396 0.223 RESID 96 (N): C 174.189 174.189 173.448 0.741 RESID 96 (N): CA 53.442 53.442 54.415 -0.973 RESID 96 (N): CB 38.069 38.069 37.945 0.124 RESID 96 (N): H 9.183 9.183 8.990 0.193 RESID 97 (Y): N 120.943 120.943 119.268 1.675 RESID 97 (Y): HA 4.804 4.804 5.627 -0.823 RESID 97 (Y): C 172.713 172.713 173.517 -0.804 RESID 97 (Y): CA 59.314 59.314 56.818 2.496 RESID 97 (Y): CB 40.512 40.512 41.234 -0.722 RESID 97 (Y): H 8.066 8.066 7.547 0.519 RESID 98 (H): N 128.370 128.370 128.875 -0.505 RESID 98 (H): HA 5.466 5.466 5.114 0.352 RESID 98 (H): C 172.821 172.821 173.344 -0.523 RESID 98 (H): CA 54.311 54.311 54.726 -0.415 RESID 98 (H): CB 31.053 31.053 32.017 -0.964 RESID 98 (H): H 8.786 8.786 8.996 -0.210 RESID 99 (H): N 130.146 130.146 129.868 0.278 RESID 99 (H): HA 5.689 5.689 5.904 -0.215 RESID 99 (H): C 173.405 173.405 174.098 -0.693 RESID 99 (H): CA 55.101 55.101 53.915 1.186 RESID 99 (H): CB 34.888 34.888 32.744 2.144 RESID 99 (H): H 8.963 8.963 8.274 0.689 RESID 100 (T): N 117.843 117.843 119.883 -2.040 RESID 100 (T): HA 5.597 5.597 5.267 0.330 RESID 100 (T): C 172.563 172.563 172.714 -0.151 RESID 100 (T): CA 57.863 57.863 59.950 -2.087 RESID 100 (T): CB 71.830 71.830 71.242 0.588 RESID 100 (T): H 8.871 8.871 8.433 0.438 RESID 101 (A): N 121.591 121.591 127.069 -5.478 RESID 101 (A): HA 5.318 5.318 5.023 0.295 RESID 101 (A): C 175.540 175.540 175.500 0.040 RESID 101 (A): CA 50.320 50.320 50.213 0.107 RESID 101 (A): CB 22.819 22.819 21.433 1.386 RESID 101 (A): H 8.825 8.825 9.068 -0.243 RESID 102 (E): N 118.491 118.491 120.598 -2.107 RESID 102 (E): HA 5.194 5.194 4.997 0.197 RESID 102 (E): C 172.497 172.497 174.205 -1.708 RESID 102 (E): CA 53.879 53.879 54.807 -0.928 RESID 102 (E): H 8.785 8.785 8.126 0.659 RESID 103 (I): N 121.813 121.813 120.250 1.563 RESID 103 (I): HA 5.129 5.129 5.194 -0.064 RESID 103 (I): C 177.119 177.119 175.851 1.268 RESID 103 (I): CA 56.631 56.631 59.127 -2.496 RESID 103 (I): CB 34.564 34.564 38.372 -3.808 RESID 103 (I): H 8.442 8.442 8.501 -0.059 RESID 104 (S): N 122.295 122.295 122.662 -0.367 RESID 104 (S): HA 4.783 4.783 4.659 0.124 RESID 104 (S): CA 55.521 55.521 57.638 -2.117 RESID 104 (S): CB 63.426 63.426 64.841 -1.415 RESID 104 (S): H 9.119 9.119 9.112 0.007 RESID 105 (G): C 175.730 175.730 175.056 0.674 RESID 105 (G): CA 46.925 46.925 44.949 1.976 RESID 106 (G): N 105.123 105.123 105.465 -0.342 RESID 106 (G): C 173.229 173.229 173.536 -0.307 RESID 106 (G): CA 44.771 44.771 45.015 -0.244 RESID 106 (G): H 8.476 8.476 8.401 0.075 RESID 107 (K): N 119.187 119.187 117.845 1.342 RESID 107 (K): HA 4.856 4.856 4.736 0.120 RESID 107 (K): C 174.072 174.072 174.297 -0.225 RESID 107 (K): CA 54.240 54.240 54.880 -0.640 RESID 107 (K): CB 34.508 34.508 36.350 -1.842 RESID 107 (K): H 7.639 7.639 7.025 0.614 RESID 108 (L): N 122.725 122.725 125.156 -2.431 RESID 108 (L): HA 4.793 4.793 5.073 -0.280 RESID 108 (L): C 174.906 174.906 174.638 0.268 RESID 108 (L): CA 54.275 54.275 53.725 0.550 RESID 108 (L): CB 42.801 42.801 43.192 -0.391 RESID 108 (L): H 8.481 8.481 8.698 -0.217 RESID 109 (V): N 130.844 130.844 127.316 3.528 RESID 109 (V): HA 4.953 4.953 4.996 -0.043 RESID 109 (V): C 176.004 176.004 173.966 2.038 RESID 109 (V): CA 61.541 61.541 59.786 1.755 RESID 109 (V): CB 32.721 32.721 34.404 -1.683 RESID 109 (V): H 9.391 9.391 8.799 0.592 RESID 110 (E): N 130.618 130.618 129.443 1.175 RESID 110 (E): HA 5.393 5.393 5.232 0.161 RESID 110 (E): C 175.537 175.537 175.596 -0.059 RESID 110 (E): CA 53.476 53.476 54.770 -1.294 RESID 110 (E): H 9.386 9.386 8.003 1.383 RESID 111 (I): N 126.952 126.952 127.430 -0.478 RESID 111 (I): HA 4.910 4.910 4.586 0.324 RESID 111 (I): C 175.156 175.156 175.053 0.103 RESID 111 (I): CA 59.562 59.562 60.419 -0.857 RESID 111 (I): CB 39.029 39.029 39.645 -0.616 RESID 111 (I): H 8.912 8.912 8.538 0.374 RESID 112 (S): N 125.389 125.389 124.622 0.767 RESID 112 (S): HA 5.524 5.524 5.294 0.230 RESID 112 (S): C 172.120 172.120 173.734 -1.614 RESID 112 (S): CA 55.756 55.756 56.058 -0.302 RESID 112 (S): CB 64.025 64.025 63.858 0.168 RESID 112 (S): H 9.495 9.495 9.083 0.412 RESID 113 (T): N 119.329 119.329 123.272 -3.943 RESID 113 (T): HA 5.633 5.633 5.292 0.342 RESID 113 (T): C 174.911 174.911 173.950 0.961 RESID 113 (T): CA 60.362 60.362 61.517 -1.155 RESID 113 (T): CB 70.377 70.377 69.842 0.535 RESID 113 (T): H 9.274 9.274 8.885 0.389 RESID 114 (S): N 121.027 121.027 120.670 0.357 RESID 114 (S): HA 4.479 4.479 5.360 -0.881 RESID 114 (S): C 174.507 174.507 173.915 0.592 RESID 114 (S): CA 57.423 57.423 57.440 -0.017 RESID 114 (S): CB 64.798 64.798 64.525 0.273 RESID 114 (S): H 8.657 8.657 8.961 -0.304 RESID 115 (S): N 122.405 122.405 122.662 -0.257 RESID 115 (S): HA 4.092 4.092 4.188 -0.096 RESID 115 (S): C 174.387 174.387 174.230 0.157 RESID 115 (S): CA 58.417 58.417 59.462 -1.045 RESID 115 (S): CB 61.860 61.860 61.937 -0.077 RESID 115 (S): H 9.265 9.265 9.308 -0.043 RESID 116 (G): N 103.741 103.741 104.996 -1.255 RESID 116 (G): C 173.618 173.618 174.110 -0.492 RESID 116 (G): CA 44.584 44.584 44.686 -0.102 RESID 116 (G): H 8.730 8.730 8.245 0.485 RESID 117 (V): N 123.819 123.819 123.109 0.710 RESID 117 (V): HA 4.242 4.242 4.166 0.076 RESID 117 (V): C 173.712 173.712 174.466 -0.754 RESID 117 (V): CA 61.946 61.946 62.238 -0.292 RESID 117 (V): CB 32.244 32.244 33.146 -0.902 RESID 117 (V): H 8.177 8.177 7.708 0.469 RESID 118 (V): N 127.074 127.074 128.374 -1.300 RESID 118 (V): HA 4.519 4.519 4.357 0.162 RESID 118 (V): C 174.793 174.793 174.121 0.672 RESID 118 (V): CA 61.227 61.227 60.294 0.933 RESID 118 (V): CB 32.503 32.503 32.674 -0.171 RESID 118 (V): H 8.441 8.441 8.337 0.104 RESID 119 (Y): N 131.178 131.178 131.725 -0.547 RESID 119 (Y): HA 5.095 5.095 4.835 0.260 RESID 119 (Y): C 173.029 173.029 173.733 -0.704 RESID 119 (Y): CA 54.862 54.862 55.990 -1.129 RESID 119 (Y): CB 40.213 40.213 40.602 -0.389 RESID 119 (Y): H 9.315 9.315 9.082 0.233 RESID 120 (K): N 126.654 126.654 127.168 -0.514 RESID 120 (K): HA 4.922 4.922 4.751 0.171 RESID 120 (K): C 173.813 173.813 174.299 -0.486 RESID 120 (K): CA 53.685 53.685 54.533 -0.848 RESID 120 (K): CB 36.014 36.014 36.348 -0.334 RESID 120 (K): H 7.342 7.342 8.248 -0.906 RESID 121 (R): N 124.124 124.124 122.257 1.867 RESID 121 (R): HA 4.798 4.798 4.932 -0.134 RESID 121 (R): C 174.874 174.874 174.778 0.096 RESID 121 (R): CB 34.257 34.257 32.814 1.443 RESID 121 (R): H 9.087 9.087 8.097 0.990 RESID 122 (T): N 122.859 122.859 122.710 0.149 RESID 122 (T): HA 5.224 5.224 5.025 0.199 RESID 122 (T): C 174.321 174.321 174.329 -0.008 RESID 122 (T): CA 62.177 62.177 62.475 -0.298 RESID 122 (T): CB 69.459 69.459 69.701 -0.242 RESID 122 (T): H 9.358 9.358 8.809 0.549 RESID 123 (S): N 123.389 123.389 123.259 0.130 RESID 123 (S): HA 5.196 5.196 5.510 -0.314 RESID 123 (S): C 172.464 172.464 173.772 -1.308 RESID 123 (S): CA 57.571 57.571 56.611 0.959 RESID 123 (S): CB 65.697 65.697 65.473 0.224 RESID 123 (S): H 9.749 9.749 9.338 0.411 RESID 124 (K): N 125.058 125.058 123.640 1.418 RESID 124 (K): HA 4.681 4.681 4.482 0.199 RESID 124 (K): C 175.141 175.141 175.711 -0.570 RESID 124 (K): CA 54.444 54.444 55.836 -1.392 RESID 124 (K): CB 33.492 33.492 33.639 -0.147 RESID 124 (K): H 8.808 8.808 8.559 0.249 RESID 125 (K): N 126.114 126.114 125.033 1.081 RESID 125 (K): HA 4.367 4.367 4.927 -0.560 RESID 125 (K): C 176.828 176.828 175.467 1.361 RESID 125 (K): CA 56.752 56.752 55.315 1.437 RESID 125 (K): CB 32.912 32.912 32.613 0.299 RESID 125 (K): H 9.215 9.215 8.644 0.571 RESID 126 (I): N 125.207 125.207 124.699 0.508 RESID 126 (I): HA 4.302 4.302 4.541 -0.239 RESID 126 (I): C 175.240 175.240 173.640 1.600 RESID 126 (I): CA 60.067 60.067 59.770 0.297 RESID 126 (I): CB 38.611 38.611 41.915 -3.304 RESID 126 (I): H 8.777 8.777 8.677 0.100 N HA C CA CB H RESID 3 (T): 2.124 -0.318 -1.294 -0.733 0.567 -0.238 RESID 4 (G): 1.634 ----- -2.418 -0.227 ----- 0.608 RESID 5 (K): 0.139 -0.111 -0.444 0.286 -0.517 -0.250 RESID 6 (Y): 0.114 -0.266 -1.094 -1.048 -0.883 1.091 RESID 7 (E): 1.595 -0.082 -0.678 0.537 -1.058 0.807 RESID 8 (F): 4.776 0.232 -1.935 -0.016 1.140 -0.989 RESID 9 (E): 1.947 0.030 -0.697 0.150 0.336 0.925 RESID 10 (S): -2.572 -0.353 -0.936 0.443 -1.734 -0.201 RESID 11 (D): -0.828 0.279 0.166 -1.799 ----- 0.221 RESID 12 (E): -3.303 0.087 -0.895 ----- 0.359 -0.524 RESID 13 (N): -2.564 0.250 -0.033 -1.112 0.123 -0.049 RESID 14 (Y): -2.676 -0.199 -0.067 -0.680 0.391 0.924 RESID 15 (D): -2.194 -0.235 0.186 -1.415 0.231 -0.774 RESID 16 (D): -2.189 0.013 0.338 -0.840 -1.003 0.144 RESID 17 (F): -0.734 -0.034 -0.072 0.607 0.826 -0.232 RESID 18 (V): -7.178 0.338 0.789 -1.695 -1.528 0.074 RESID 19 (K): 1.395 0.042 0.803 0.102 0.031 -1.032 RESID 20 (K): 1.186 -0.047 0.365 -1.097 -1.857 0.404 RESID 21 (I): -2.761 0.200 0.216 -0.089 -1.051 -0.078 RESID 22 (G): 0.226 ----- 0.117 0.757 ----- -0.016 RESID 23 (L): -1.974 -0.213 ----- -0.068 -0.525 -0.514 RESID 24 (P): ----- 0.059 0.124 -0.672 -0.352 ----- RESID 25 (A): -3.999 0.016 -0.209 0.076 -0.152 0.048 RESID 26 (D): -1.319 -0.057 1.436 -0.953 -2.582 0.339 RESID 27 (K): 5.097 -0.190 -0.956 0.987 -1.392 -0.198 RESID 28 (I): -2.262 -0.173 1.656 -0.658 -1.012 -0.596 RESID 29 (E): -0.902 0.167 -0.150 -0.808 -1.073 -0.353 RESID 30 (M): -1.007 -0.254 0.549 1.378 0.343 -0.145 RESID 31 (G): -1.770 ----- -1.181 0.814 ----- -0.331 RESID 32 (R): 1.943 -1.178 0.570 1.672 -1.904 -0.774 RESID 33 (N): 11.050 0.460 -0.090 -0.481 -0.719 0.700 RESID 34 (C): -1.257 -0.420 0.258 -1.166 -2.691 -0.211 RESID 35 (K): 6.155 -0.114 0.098 -0.125 -1.040 0.106 RESID 36 (I): 0.859 -0.643 1.179 3.679 2.685 -0.475 RESID 37 (V): 1.032 0.053 -0.761 -0.852 0.981 -0.358 RESID 38 (T): 1.350 0.024 -0.039 0.129 0.872 0.271 RESID 39 (E): -2.779 0.576 -0.589 -1.744 1.246 1.098 RESID 40 (V): -0.963 -0.182 0.675 -0.582 0.574 0.406 RESID 41 (V): -0.413 -0.276 -0.814 1.559 0.319 0.761 RESID 42 (Q): 2.864 0.212 -0.537 -3.132 0.869 -0.384 RESID 43 (N): 0.210 -0.030 0.480 -1.656 -0.623 0.761 RESID 44 (G): 5.003 ----- -1.761 -0.137 ----- 0.723 RESID 45 (N): 1.996 0.237 -0.118 -0.541 -1.289 0.603 RESID 46 (D): -0.457 0.125 -0.069 0.824 1.113 0.206 RESID 47 (F): -0.963 0.202 1.177 0.159 3.081 1.362 RESID 48 (T): 0.970 -0.018 -1.672 1.695 0.493 0.451 RESID 49 (W): 3.451 -0.034 0.598 0.806 0.463 0.260 RESID 50 (T): 8.451 1.238 0.060 -0.634 1.408 1.162 RESID 51 (Q): -1.997 0.122 0.361 1.737 -1.400 0.320 RESID 52 (H): -2.880 0.126 1.045 -1.098 -2.612 0.586 RESID 53 (F): 5.145 -0.392 ----- 2.960 -1.261 -0.380 RESID 54 (P): ----- -0.071 0.720 -0.062 -0.640 ----- RESID 55 (G): 1.203 ----- 1.069 0.132 ----- 0.330 RESID 56 (G): 0.372 ----- 1.207 -0.097 ----- 0.594 RESID 57 (R): 5.249 -0.046 1.136 -0.312 0.517 0.075 RESID 58 (T): 4.911 0.552 0.258 1.322 -0.021 0.591 RESID 59 (T): 5.662 -0.120 -0.046 0.156 -0.741 0.468 RESID 60 (T): 1.005 -0.135 -1.092 0.163 0.025 0.454 RESID 61 (N): -1.539 0.279 -0.380 -0.332 1.401 -0.438 RESID 62 (S): 0.150 0.413 -0.790 -0.347 0.413 0.161 RESID 63 (F): -2.056 -0.001 -1.249 -0.841 -2.128 0.368 RESID 64 (T): 2.759 0.899 1.014 -0.938 0.263 1.009 RESID 65 (I): 0.600 0.247 -0.883 -2.654 -1.067 0.703 RESID 66 (D): -6.811 -0.152 0.410 1.138 -2.032 -0.020 RESID 67 (K): 1.973 0.170 0.441 -0.452 -1.284 0.425 RESID 68 (E): 5.762 -0.207 0.048 1.635 ----- 0.183 RESID 69 (A): 3.458 0.246 0.219 -0.291 -0.604 -0.059 RESID 70 (D): 1.106 -0.244 0.732 1.141 -0.944 -0.259 RESID 71 (M): 4.612 -0.388 0.269 0.214 2.139 0.101 RESID 72 (E): -1.361 0.078 0.062 -0.719 0.465 0.489 RESID 73 (T): -7.054 -0.045 0.515 -0.397 -0.311 0.277 RESID 74 (M): 0.529 0.393 0.255 1.692 ----- -0.232 RESID 75 (G): 0.306 ----- -1.009 -0.961 ----- 0.531 RESID 76 (G): -0.081 ----- -0.644 0.028 ----- 0.226 RESID 77 (R): 0.400 -0.133 0.720 0.329 -0.572 -0.524 RESID 78 (K): 1.066 0.207 0.773 -0.616 -0.415 0.067 RESID 79 (F): -2.577 -0.085 -1.716 -0.523 -1.238 0.132 RESID 80 (K): -0.291 0.068 0.813 -1.160 0.439 -0.073 RESID 81 (A): -5.586 0.109 0.349 -0.038 0.481 -0.386 RESID 82 (T): 1.274 -0.520 -1.159 0.255 -1.209 -0.001 RESID 83 (V): 6.171 -0.857 -0.507 1.173 -2.907 1.773 RESID 84 (K): 3.184 0.076 0.810 -0.289 -0.824 -0.684 RESID 85 (M): -1.083 0.379 0.183 -0.601 -0.618 0.433 RESID 86 (E): 2.129 0.094 0.567 -1.310 2.567 -0.130 RESID 87 (G): 3.943 ----- 0.358 2.197 ----- 0.251 RESID 88 (G): 3.892 ----- -0.321 -0.325 ----- 0.110 RESID 89 (K): 1.313 -0.058 -0.192 -0.202 -0.471 0.237 RESID 90 (I): -2.726 0.072 0.742 -0.507 0.986 0.289 RESID 91 (V): -4.063 -0.476 0.579 1.792 -0.218 -0.012 RESID 92 (A): -1.357 -0.066 -1.040 0.025 -0.330 0.138 RESID 93 (D): -0.058 0.631 -1.074 -0.146 1.937 0.715 RESID 94 (F): -0.706 0.205 ----- -1.378 -3.395 0.955 RESID 95 (P): ----- -0.050 0.657 0.517 -0.953 ----- RESID 96 (N): 0.562 0.223 0.741 -0.973 0.124 0.193 RESID 97 (Y): 1.675 -0.823 -0.804 2.496 -0.722 0.519 RESID 98 (H): -0.505 0.352 -0.523 -0.415 -0.964 -0.210 RESID 99 (H): 0.278 -0.215 -0.693 1.186 2.144 0.689 RESID 100 (T): -2.040 0.330 -0.151 -2.087 0.588 0.438 RESID 101 (A): -5.478 0.295 0.040 0.107 1.386 -0.243 RESID 102 (E): -2.107 0.197 -1.708 -0.928 ----- 0.659 RESID 103 (I): 1.563 -0.064 1.268 -2.496 -3.808 -0.059 RESID 104 (S): -0.367 0.124 ----- -2.117 -1.415 0.007 RESID 105 (G): ----- ----- 0.674 1.976 ----- ----- RESID 106 (G): -0.342 ----- -0.307 -0.244 ----- 0.075 RESID 107 (K): 1.342 0.120 -0.225 -0.640 -1.842 0.614 RESID 108 (L): -2.431 -0.280 0.268 0.550 -0.391 -0.217 RESID 109 (V): 3.528 -0.043 2.038 1.755 -1.683 0.592 RESID 110 (E): 1.175 0.161 -0.059 -1.294 ----- 1.383 RESID 111 (I): -0.478 0.324 0.103 -0.857 -0.616 0.374 RESID 112 (S): 0.767 0.230 -1.614 -0.302 0.168 0.412 RESID 113 (T): -3.943 0.342 0.961 -1.155 0.535 0.389 RESID 114 (S): 0.357 -0.881 0.592 -0.017 0.273 -0.304 RESID 115 (S): -0.257 -0.096 0.157 -1.045 -0.077 -0.043 RESID 116 (G): -1.255 ----- -0.492 -0.102 ----- 0.485 RESID 117 (V): 0.710 0.076 -0.754 -0.292 -0.902 0.469 RESID 118 (V): -1.300 0.162 0.672 0.933 -0.171 0.104 RESID 119 (Y): -0.547 0.260 -0.704 -1.129 -0.389 0.233 RESID 120 (K): -0.514 0.171 -0.486 -0.848 -0.334 -0.906 RESID 121 (R): 1.867 -0.134 0.096 ----- 1.443 0.990 RESID 122 (T): 0.149 0.199 -0.008 -0.298 -0.242 0.549 RESID 123 (S): 0.130 -0.314 -1.308 0.959 0.224 0.411 RESID 124 (K): 1.418 0.199 -0.570 -1.392 -0.147 0.249 RESID 125 (K): 1.081 -0.560 1.361 1.437 0.299 0.571 RESID 126 (I): 0.508 -0.239 1.600 0.297 -3.304 0.100 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 121 Average Difference: -0.292 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 138 Average Difference: -0.033 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 121 Average Difference: 0.017 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 123 Average Difference: 0.088 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 107 Average Difference: 0.301 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 121 Average Difference: -0.210 +/- 0.518 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 118.108 -3.687 RESID 2 (F): HA 4.205 4.205 4.971 -0.766 RESID 2 (F): C 177.675 177.675 176.783 0.892 RESID 2 (F): CA 59.748 59.748 57.962 1.786 RESID 2 (F): CB 41.014 41.014 39.792 1.222 RESID 2 (F): H 9.501 9.501 8.587 0.914 RESID 3 (T): N 118.304 118.304 115.820 2.484 RESID 3 (T): HA 4.021 4.021 4.288 -0.267 RESID 3 (T): C 173.811 173.811 174.971 -1.160 RESID 3 (T): CA 63.646 63.646 64.613 -0.967 RESID 3 (T): CB 69.230 69.230 68.925 0.305 RESID 3 (T): H 7.721 7.721 8.161 -0.440 RESID 4 (G): N 113.320 113.320 112.646 0.674 RESID 4 (G): C 169.382 169.382 171.901 -2.519 RESID 4 (G): CA 44.343 44.343 44.527 -0.184 RESID 4 (G): H 8.881 8.881 8.472 0.409 RESID 5 (K): N 120.330 120.330 120.215 0.115 RESID 5 (K): HA 5.255 5.255 5.201 0.054 RESID 5 (K): C 174.306 174.306 174.712 -0.406 RESID 5 (K): CA 54.232 54.232 54.194 0.038 RESID 5 (K): CB 35.137 35.137 35.392 -0.255 RESID 5 (K): H 7.914 7.914 7.779 0.135 RESID 6 (Y): N 122.260 122.260 122.078 0.182 RESID 6 (Y): HA 5.617 5.617 5.812 -0.195 RESID 6 (Y): C 174.519 174.519 175.421 -0.902 RESID 6 (Y): CA 55.158 55.158 56.110 -0.952 RESID 6 (Y): CB 41.637 41.637 42.484 -0.848 RESID 6 (Y): H 9.736 9.736 8.863 0.873 RESID 7 (E): N 122.025 122.025 120.820 1.205 RESID 7 (E): HA 5.096 5.096 4.826 0.270 RESID 7 (E): C 174.888 174.888 174.782 0.106 RESID 7 (E): CA 53.988 53.988 53.837 0.151 RESID 7 (E): CB 33.716 33.716 34.615 -0.899 RESID 7 (E): H 9.461 9.461 8.334 1.127 RESID 8 (F): N 126.529 126.529 122.946 3.583 RESID 8 (F): HA 4.599 4.599 4.242 0.357 RESID 8 (F): C 172.999 172.999 174.899 -1.900 RESID 8 (F): CA 59.847 59.847 60.370 -0.523 RESID 8 (F): CB 40.687 40.687 38.847 1.840 RESID 8 (F): H 7.986 7.986 9.018 -1.032 RESID 9 (E): N 129.046 129.046 126.819 2.227 RESID 9 (E): HA 4.306 4.306 4.552 -0.246 RESID 9 (E): C 174.528 174.528 175.884 -1.356 RESID 9 (E): CA 56.545 56.545 57.117 -0.573 RESID 9 (E): CB 32.798 32.798 32.267 0.531 RESID 9 (E): H 9.151 9.151 8.733 0.418 RESID 10 (S): N 111.041 111.041 112.223 -1.182 RESID 10 (S): HA 4.258 4.258 4.602 -0.344 RESID 10 (S): C 171.216 171.216 171.777 -0.561 RESID 10 (S): CA 57.930 57.930 57.425 0.505 RESID 10 (S): CB 64.720 64.720 66.377 -1.657 RESID 10 (S): H 7.612 7.612 7.384 0.228 RESID 11 (D): N 118.058 118.058 117.843 0.215 RESID 11 (D): HA 5.500 5.500 5.225 0.275 RESID 11 (D): C 174.845 174.845 174.234 0.611 RESID 11 (D): CA 51.633 51.633 53.174 -1.541 RESID 11 (D): H 8.632 8.632 8.376 0.256 RESID 12 (E): N 117.523 117.523 121.319 -3.796 RESID 12 (E): HA 4.782 4.782 4.616 0.166 RESID 12 (E): C 175.293 175.293 175.321 -0.028 RESID 12 (E): CB 33.450 33.450 33.097 0.353 RESID 12 (E): H 8.562 8.562 8.487 0.075 RESID 13 (N): N 118.877 118.877 121.785 -2.908 RESID 13 (N): HA 4.742 4.742 4.513 0.229 RESID 13 (N): C 175.303 175.303 175.227 0.076 RESID 13 (N): CA 53.373 53.373 54.689 -1.316 RESID 13 (N): CB 37.207 37.207 37.109 0.098 RESID 13 (N): H 9.110 9.110 9.047 0.063 RESID 14 (Y): N 118.061 118.061 120.863 -2.802 RESID 14 (Y): HA 4.015 4.015 4.229 -0.214 RESID 14 (Y): C 176.581 176.581 176.462 0.119 RESID 14 (Y): CA 62.797 62.797 63.291 -0.494 RESID 14 (Y): CB 38.998 38.998 38.572 0.426 RESID 14 (Y): H 8.731 8.731 7.734 0.997 RESID 15 (D): N 115.317 115.317 118.317 -3.000 RESID 15 (D): HA 4.112 4.112 4.194 -0.082 RESID 15 (D): C 178.333 178.333 178.504 -0.171 RESID 15 (D): CA 57.819 57.819 58.655 -0.836 RESID 15 (D): CB 40.410 40.410 40.011 0.399 RESID 15 (D): H 8.316 8.316 9.113 -0.797 RESID 16 (D): N 117.774 117.774 120.126 -2.352 RESID 16 (D): HA 4.392 4.392 4.367 0.025 RESID 16 (D): C 178.597 178.597 178.131 0.466 RESID 16 (D): CA 56.348 56.348 57.788 -1.440 RESID 16 (D): CB 39.883 39.883 40.869 -0.986 RESID 16 (D): H 8.449 8.449 8.243 0.206 RESID 17 (F): N 120.363 120.363 121.181 -0.818 RESID 17 (F): HA 4.068 4.068 4.035 0.033 RESID 17 (F): C 176.755 176.755 176.883 -0.128 RESID 17 (F): CA 61.840 61.840 61.385 0.455 RESID 17 (F): CB 39.794 39.794 39.114 0.680 RESID 17 (F): H 7.931 7.931 8.168 -0.237 RESID 18 (V): N 110.180 110.180 115.831 -5.651 RESID 18 (V): HA 3.595 3.595 3.232 0.363 RESID 18 (V): C 178.434 178.434 177.674 0.760 RESID 18 (V): CA 64.697 64.697 66.424 -1.726 RESID 18 (V): CB 29.602 29.602 31.118 -1.516 RESID 18 (V): H 8.294 8.294 8.518 -0.224 RESID 19 (K): N 119.749 119.749 118.933 0.816 RESID 19 (K): HA 4.108 4.108 4.091 0.017 RESID 19 (K): C 179.796 179.796 179.112 0.684 RESID 19 (K): CA 58.320 58.320 58.140 0.180 RESID 19 (K): CB 31.918 31.918 31.870 0.048 RESID 19 (K): H 7.382 7.382 8.168 -0.786 RESID 20 (K): N 121.187 121.187 120.329 0.858 RESID 20 (K): HA 4.071 4.071 4.099 -0.028 RESID 20 (K): C 179.071 179.071 178.699 0.372 RESID 20 (K): CA 57.347 57.347 58.364 -1.017 RESID 20 (K): CB 30.633 30.633 32.336 -1.703 RESID 20 (K): H 7.718 7.718 7.543 0.175 RESID 21 (I): N 109.363 109.363 111.564 -2.201 RESID 21 (I): HA 4.212 4.212 4.024 0.188 RESID 21 (I): C 176.366 176.366 176.335 0.031 RESID 21 (I): CA 61.610 61.610 61.681 -0.071 RESID 21 (I): CB 36.968 36.968 38.131 -1.163 RESID 21 (I): H 7.591 7.591 7.628 -0.037 RESID 22 (G): N 107.961 107.961 109.147 -1.186 RESID 22 (G): C 174.877 174.877 174.953 -0.076 RESID 22 (G): CA 45.510 45.510 45.093 0.417 RESID 22 (G): H 7.260 7.260 7.334 -0.074 RESID 23 (L): N 120.597 120.597 122.747 -2.150 RESID 23 (L): HA 4.207 4.207 4.520 -0.313 RESID 23 (L): CA 52.923 52.923 52.474 0.449 RESID 23 (L): CB 42.241 42.241 42.882 -0.641 RESID 23 (L): H 7.314 7.314 7.961 -0.647 RESID 24 (P): HA 4.537 4.537 4.444 0.093 RESID 24 (P): C 177.702 177.702 177.492 0.210 RESID 24 (P): CA 61.891 61.891 62.492 -0.601 RESID 24 (P): CB 32.260 32.260 32.658 -0.399 RESID 25 (A): N 123.142 123.142 127.841 -4.699 RESID 25 (A): HA 3.935 3.935 3.986 -0.051 RESID 25 (A): C 179.461 179.461 179.469 -0.008 RESID 25 (A): CA 55.314 55.314 55.534 -0.220 RESID 25 (A): CB 18.220 18.220 18.366 -0.145 RESID 25 (A): H 8.738 8.738 8.709 0.029 RESID 26 (D): N 115.440 115.440 117.374 -1.934 RESID 26 (D): HA 4.379 4.379 4.405 -0.026 RESID 26 (D): C 179.291 179.291 178.519 0.772 RESID 26 (D): CA 56.015 56.015 57.309 -1.294 RESID 26 (D): CB 38.136 38.136 40.167 -2.031 RESID 26 (D): H 8.971 8.971 8.822 0.149 RESID 27 (K): N 122.292 122.292 118.684 3.608 RESID 27 (K): HA 4.160 4.160 4.352 -0.192 RESID 27 (K): C 177.758 177.758 178.870 -1.112 RESID 27 (K): CA 58.022 58.022 56.954 1.068 RESID 27 (K): CB 31.334 31.334 32.760 -1.426 RESID 27 (K): H 7.434 7.434 7.609 -0.175 RESID 28 (I): N 119.737 119.737 122.368 -2.631 RESID 28 (I): HA 3.586 3.586 3.889 -0.303 RESID 28 (I): C 180.386 180.386 178.313 2.073 RESID 28 (I): CA 65.027 65.027 65.425 -0.398 RESID 28 (I): CB 37.002 37.002 38.074 -1.072 RESID 28 (I): H 8.016 8.016 8.552 -0.536 RESID 29 (E): N 117.216 117.216 117.055 0.161 RESID 29 (E): HA 4.294 4.294 4.163 0.131 RESID 29 (E): C 179.024 179.024 178.942 0.082 RESID 29 (E): CA 58.139 58.139 58.903 -0.764 RESID 29 (E): CB 28.028 28.028 29.570 -1.542 RESID 29 (E): H 7.755 7.755 8.327 -0.572 RESID 30 (M): N 119.183 119.183 119.606 -0.423 RESID 30 (M): HA 4.194 4.194 4.427 -0.233 RESID 30 (M): C 177.683 177.683 176.643 1.040 RESID 30 (M): CA 58.150 58.150 56.475 1.675 RESID 30 (M): CB 33.162 33.162 33.140 0.022 RESID 30 (M): H 7.659 7.659 7.648 0.011 RESID 31 (G): N 102.603 102.603 105.216 -2.613 RESID 31 (G): C 172.264 172.264 173.289 -1.025 RESID 31 (G): CA 45.433 45.433 44.744 0.689 RESID 31 (G): H 7.839 7.839 8.519 -0.680 RESID 32 (R): N 121.453 121.453 120.369 1.084 RESID 32 (R): HA 3.072 3.072 4.162 -1.090 RESID 32 (R): C 175.932 175.932 175.256 0.676 RESID 32 (R): CA 56.894 56.894 55.010 1.884 RESID 32 (R): CB 29.004 29.004 30.328 -1.323 RESID 32 (R): H 6.954 6.954 7.776 -0.822 RESID 33 (N): N 127.905 127.905 117.047 10.858 RESID 33 (N): HA 4.066 4.066 3.671 0.395 RESID 33 (N): C 173.939 173.939 173.710 0.229 RESID 33 (N): CA 53.539 53.539 53.936 -0.397 RESID 33 (N): CB 37.017 37.017 37.782 -0.765 RESID 33 (N): H 8.990 8.990 8.475 0.515 RESID 34 (C): N 116.649 116.649 117.327 -0.678 RESID 34 (C): HA 4.018 4.018 4.184 -0.166 RESID 34 (C): C 175.384 175.384 175.001 0.383 RESID 34 (C): CA 57.216 57.216 58.624 -1.408 RESID 34 (C): CB 27.200 27.200 28.849 -1.649 RESID 34 (C): H 7.443 7.443 7.552 -0.109 RESID 35 (K): N 130.727 130.727 122.022 8.705 RESID 35 (K): HA 4.296 4.296 4.340 -0.044 RESID 35 (K): C 175.272 175.272 175.097 0.175 RESID 35 (K): CA 55.577 55.577 55.800 -0.223 RESID 35 (K): CB 29.487 29.487 30.900 -1.413 RESID 35 (K): H 8.691 8.691 8.292 0.399 RESID 36 (I): N 125.658 125.658 125.557 0.101 RESID 36 (I): HA 4.010 4.010 4.543 -0.533 RESID 36 (I): C 177.115 177.115 176.350 0.765 RESID 36 (I): CA 62.608 62.608 61.058 1.550 RESID 36 (I): CB 39.739 39.739 38.540 1.199 RESID 36 (I): H 7.658 7.658 8.053 -0.395 RESID 37 (V): N 130.730 130.730 129.997 0.733 RESID 37 (V): HA 5.105 5.105 4.737 0.368 RESID 37 (V): C 175.295 175.295 176.235 -0.940 RESID 37 (V): CA 60.845 60.845 61.944 -1.099 RESID 37 (V): CB 33.716 33.716 31.956 1.760 RESID 37 (V): H 7.909 7.909 8.598 -0.689 RESID 38 (T): N 127.066 127.066 125.313 1.753 RESID 38 (T): HA 5.405 5.405 5.220 0.185 RESID 38 (T): C 174.035 174.035 173.703 0.332 RESID 38 (T): CA 61.303 61.303 61.419 -0.116 RESID 38 (T): CB 70.474 70.474 69.862 0.612 RESID 38 (T): H 9.393 9.393 9.373 0.020 RESID 39 (E): N 126.804 126.804 129.005 -2.201 RESID 39 (E): HA 5.216 5.216 4.836 0.380 RESID 39 (E): C 174.379 174.379 175.037 -0.658 RESID 39 (E): CA 54.232 54.232 55.634 -1.402 RESID 39 (E): CB 32.531 32.531 31.755 0.776 RESID 39 (E): H 9.728 9.728 8.963 0.765 RESID 40 (V): N 125.405 125.405 126.411 -1.006 RESID 40 (V): HA 4.859 4.859 5.279 -0.420 RESID 40 (V): C 176.139 176.139 175.020 1.119 RESID 40 (V): CA 60.091 60.091 60.669 -0.578 RESID 40 (V): CB 33.952 33.952 34.190 -0.238 RESID 40 (V): H 9.326 9.326 8.975 0.351 RESID 41 (V): N 127.197 127.197 125.925 1.272 RESID 41 (V): HA 4.144 4.144 4.507 -0.363 RESID 41 (V): C 173.604 173.604 174.126 -0.522 RESID 41 (V): CA 62.522 62.522 60.182 2.340 RESID 41 (V): CB 33.757 33.757 36.348 -2.591 RESID 41 (V): H 8.811 8.811 8.013 0.798 RESID 42 (Q): N 130.317 130.317 127.608 2.709 RESID 42 (Q): HA 4.430 4.430 4.115 0.315 RESID 42 (Q): C 174.239 174.239 174.974 -0.735 RESID 42 (Q): CA 52.960 52.960 56.153 -3.193 RESID 42 (Q): CB 29.877 29.877 28.993 0.884 RESID 42 (Q): H 8.345 8.345 8.582 -0.237 RESID 43 (N): N 125.513 125.513 126.936 -1.423 RESID 43 (N): HA 4.826 4.826 4.813 0.013 RESID 43 (N): C 175.350 175.350 174.794 0.556 RESID 43 (N): CA 51.303 51.303 52.410 -1.107 RESID 43 (N): CB 39.051 39.051 38.649 0.402 RESID 43 (N): H 8.772 8.772 7.949 0.823 RESID 44 (G): N 115.694 115.694 113.025 2.669 RESID 44 (G): C 173.199 173.199 174.332 -1.133 RESID 44 (G): CA 46.964 46.964 46.250 0.714 RESID 44 (G): H 9.187 9.187 8.189 0.998 RESID 45 (N): N 125.520 125.520 123.927 1.593 RESID 45 (N): HA 4.991 4.991 4.920 0.071 RESID 45 (N): C 173.822 173.822 173.443 0.379 RESID 45 (N): CA 52.215 52.215 52.681 -0.466 RESID 45 (N): CB 38.700 38.700 40.278 -1.577 RESID 45 (N): H 8.854 8.854 8.314 0.540 RESID 46 (D): N 120.842 120.842 121.259 -0.417 RESID 46 (D): HA 5.185 5.185 5.205 -0.020 RESID 46 (D): C 174.705 174.705 174.435 0.270 RESID 46 (D): CA 53.658 53.658 53.065 0.593 RESID 46 (D): CB 41.025 41.025 41.394 -0.369 RESID 46 (D): H 7.921 7.921 7.810 0.111 RESID 47 (F): N 121.470 121.470 125.809 -4.339 RESID 47 (F): HA 5.161 5.161 5.055 0.106 RESID 47 (F): C 177.125 177.125 175.529 1.596 RESID 47 (F): CA 56.591 56.591 55.899 0.692 RESID 47 (F): CB 44.035 44.035 41.569 2.466 RESID 47 (F): H 9.263 9.263 8.730 0.533 RESID 48 (T): N 116.950 116.950 115.445 1.505 RESID 48 (T): HA 4.861 4.861 4.854 0.007 RESID 48 (T): C 172.499 172.499 173.872 -1.373 RESID 48 (T): CA 62.943 62.943 61.209 1.734 RESID 48 (T): CB 70.360 70.360 70.190 0.170 RESID 48 (T): H 8.831 8.831 8.274 0.557 RESID 49 (W): N 132.266 132.266 128.021 4.245 RESID 49 (W): HA 4.955 4.955 5.004 -0.049 RESID 49 (W): C 175.842 175.842 175.164 0.678 RESID 49 (W): CA 57.286 57.286 56.005 1.281 RESID 49 (W): CB 31.894 31.894 32.036 -0.142 RESID 49 (W): H 9.914 9.914 9.556 0.358 RESID 50 (T): N 131.707 131.707 123.139 8.568 RESID 50 (T): HA 5.928 5.928 4.783 1.145 RESID 50 (T): C 173.408 173.408 173.645 -0.237 RESID 50 (T): CA 60.993 60.993 61.950 -0.957 RESID 50 (T): CB 70.957 70.957 69.307 1.650 RESID 50 (T): H 9.524 9.524 8.644 0.880 RESID 51 (Q): N 124.680 124.680 127.647 -2.967 RESID 51 (Q): HA 5.056 5.056 5.292 -0.236 RESID 51 (Q): C 175.328 175.328 174.964 0.364 RESID 51 (Q): CA 56.309 56.309 54.653 1.656 RESID 51 (Q): CB 29.046 29.046 30.238 -1.192 RESID 51 (Q): H 9.456 9.456 9.272 0.184 RESID 52 (H): N 122.268 122.268 124.593 -2.325 RESID 52 (H): HA 5.051 5.051 4.886 0.165 RESID 52 (H): C 174.819 174.819 174.068 0.751 RESID 52 (H): CA 54.039 54.039 55.038 -0.999 RESID 52 (H): CB 29.432 29.432 32.450 -3.018 RESID 52 (H): H 9.534 9.534 9.244 0.290 RESID 53 (F): N 129.837 129.837 124.053 5.784 RESID 53 (F): HA 4.584 4.584 4.917 -0.333 RESID 53 (F): CA 56.312 56.312 54.545 1.767 RESID 53 (F): CB 40.660 40.660 41.783 -1.123 RESID 53 (F): H 8.641 8.641 8.589 0.052 RESID 54 (P): HA 4.291 4.291 4.366 -0.075 RESID 54 (P): C 177.389 177.389 176.698 0.691 RESID 54 (P): CA 63.569 63.569 63.607 -0.038 RESID 54 (P): CB 30.471 30.471 30.631 -0.160 RESID 55 (G): N 113.867 113.867 113.373 0.494 RESID 55 (G): C 175.164 175.164 174.262 0.902 RESID 55 (G): CA 45.258 45.258 45.213 0.045 RESID 55 (G): H 8.926 8.926 8.584 0.342 RESID 56 (G): N 108.877 108.877 108.362 0.515 RESID 56 (G): C 174.054 174.054 172.730 1.324 RESID 56 (G): CA 44.534 44.534 44.734 -0.200 RESID 56 (G): H 8.426 8.426 7.832 0.594 RESID 57 (R): N 123.871 123.871 118.923 4.948 RESID 57 (R): HA 4.483 4.483 4.420 0.063 RESID 57 (R): C 176.728 176.728 175.982 0.746 RESID 57 (R): CA 56.217 56.217 56.385 -0.168 RESID 57 (R): CB 31.388 31.388 30.549 0.839 RESID 57 (R): H 8.474 8.474 8.276 0.198 RESID 58 (T): N 122.156 122.156 116.374 5.782 RESID 58 (T): HA 5.299 5.299 4.752 0.547 RESID 58 (T): C 174.092 174.092 174.838 -0.746 RESID 58 (T): CA 62.125 62.125 61.142 0.983 RESID 58 (T): CB 70.339 70.339 70.608 -0.269 RESID 58 (T): H 8.818 8.818 8.333 0.485 RESID 59 (T): N 127.287 127.287 124.149 3.138 RESID 59 (T): HA 4.505 4.505 4.677 -0.172 RESID 59 (T): C 172.626 172.626 172.942 -0.316 RESID 59 (T): CA 62.163 62.163 61.703 0.460 RESID 59 (T): CB 70.565 70.565 70.804 -0.239 RESID 59 (T): H 9.281 9.281 8.969 0.312 RESID 60 (T): N 123.658 123.658 123.238 0.420 RESID 60 (T): HA 5.105 5.105 4.997 0.108 RESID 60 (T): C 172.453 172.453 173.754 -1.301 RESID 60 (T): CA 61.277 61.277 61.290 -0.013 RESID 60 (T): CB 70.432 70.432 70.280 0.152 RESID 60 (T): H 8.952 8.952 8.500 0.452 RESID 61 (N): N 124.292 124.292 125.532 -1.240 RESID 61 (N): HA 5.384 5.384 5.129 0.255 RESID 61 (N): C 173.609 173.609 173.638 -0.029 RESID 61 (N): CA 52.190 52.190 52.567 -0.377 RESID 61 (N): CB 43.987 43.987 43.266 0.721 RESID 61 (N): H 8.848 8.848 9.053 -0.205 RESID 62 (S): N 118.046 118.046 116.501 1.545 RESID 62 (S): HA 5.659 5.659 5.154 0.505 RESID 62 (S): C 172.545 172.545 173.121 -0.576 RESID 62 (S): CA 56.974 56.974 57.478 -0.504 RESID 62 (S): CB 64.719 64.719 64.784 -0.065 RESID 62 (S): H 8.986 8.986 8.836 0.150 RESID 63 (F): N 118.769 118.769 121.557 -2.788 RESID 63 (F): HA 5.016 5.016 5.072 -0.056 RESID 63 (F): C 172.500 172.500 173.726 -1.226 RESID 63 (F): CA 55.793 55.793 56.503 -0.710 RESID 63 (F): CB 39.459 39.459 41.510 -2.051 RESID 63 (F): H 8.514 8.514 8.435 0.079 RESID 64 (T): N 120.318 120.318 119.506 0.812 RESID 64 (T): HA 5.617 5.617 4.944 0.673 RESID 64 (T): C 175.240 175.240 174.794 0.446 RESID 64 (T): CA 60.409 60.409 62.002 -1.593 RESID 64 (T): CB 71.213 71.213 69.980 1.233 RESID 64 (T): H 9.743 9.743 8.660 1.083 RESID 65 (I): N 127.640 127.640 128.026 -0.386 RESID 65 (I): HA 4.089 4.089 3.876 0.213 RESID 65 (I): C 176.477 176.477 177.455 -0.978 RESID 65 (I): CA 59.299 59.299 61.730 -2.431 RESID 65 (I): CB 35.445 35.445 36.301 -0.856 RESID 65 (I): H 8.961 8.961 9.042 -0.081 RESID 66 (D): N 117.361 117.361 124.902 -7.541 RESID 66 (D): HA 4.080 4.080 4.211 -0.131 RESID 66 (D): C 174.730 174.730 174.424 0.306 RESID 66 (D): CA 57.150 57.150 55.843 1.307 RESID 66 (D): CB 38.442 38.442 40.639 -2.197 RESID 66 (D): H 9.264 9.264 9.342 -0.078 RESID 67 (K): N 121.171 121.171 118.995 2.176 RESID 67 (K): HA 4.805 4.805 4.625 0.180 RESID 67 (K): C 175.115 175.115 175.044 0.071 RESID 67 (K): CA 53.900 53.900 54.682 -0.782 RESID 67 (K): CB 34.256 34.256 35.547 -1.291 RESID 67 (K): H 8.185 8.185 7.784 0.401 RESID 68 (E): N 130.373 130.373 124.790 5.583 RESID 68 (E): HA 4.194 4.194 4.504 -0.310 RESID 68 (E): C 175.449 175.449 175.899 -0.450 RESID 68 (E): CA 58.343 58.343 57.053 1.290 RESID 68 (E): H 8.879 8.879 8.746 0.133 RESID 69 (A): N 130.113 130.113 128.443 1.670 RESID 69 (A): HA 4.924 4.924 4.657 0.267 RESID 69 (A): C 175.797 175.797 175.475 0.322 RESID 69 (A): CA 50.151 50.151 50.472 -0.321 RESID 69 (A): CB 22.239 22.239 22.711 -0.472 RESID 69 (A): H 8.864 8.864 9.019 -0.155 RESID 70 (D): N 120.889 120.889 122.021 -1.132 RESID 70 (D): HA 4.852 4.852 5.116 -0.264 RESID 70 (D): C 175.541 175.541 175.412 0.129 RESID 70 (D): CA 54.211 54.211 54.703 -0.492 RESID 70 (D): CB 41.052 41.052 41.675 -0.623 RESID 70 (D): H 8.319 8.319 8.727 -0.408 RESID 71 (M): N 125.005 125.005 121.892 3.113 RESID 71 (M): HA 4.743 4.743 5.189 -0.446 RESID 71 (M): C 174.047 174.047 173.863 0.184 RESID 71 (M): CA 54.265 54.265 53.766 0.499 RESID 71 (M): CB 39.844 39.844 37.891 1.953 RESID 71 (M): H 8.796 8.796 8.538 0.258 RESID 72 (E): N 118.909 118.909 120.122 -1.213 RESID 72 (E): HA 5.613 5.613 5.570 0.043 RESID 72 (E): C 176.109 176.109 175.245 0.864 RESID 72 (E): CA 53.790 53.790 54.153 -0.363 RESID 72 (E): CB 33.986 33.986 33.797 0.189 RESID 72 (E): H 9.225 9.225 8.917 0.308 RESID 73 (T): N 109.667 109.667 116.266 -6.599 RESID 73 (T): HA 4.538 4.538 4.758 -0.220 RESID 73 (T): C 176.660 176.660 175.855 0.805 RESID 73 (T): CA 59.666 59.666 60.368 -0.702 RESID 73 (T): CB 69.710 69.710 70.580 -0.870 RESID 73 (T): H 8.904 8.904 8.539 0.365 RESID 74 (M): N 117.519 117.519 119.299 -1.780 RESID 74 (M): HA 4.776 4.776 4.380 0.396 RESID 74 (M): C 176.641 176.641 176.558 0.083 RESID 74 (M): CA 58.631 58.631 57.161 1.470 RESID 74 (M): H 8.206 8.206 8.560 -0.354 RESID 75 (G): N 103.810 103.810 104.161 -0.351 RESID 75 (G): C 173.956 173.956 175.105 -1.149 RESID 75 (G): CA 43.728 43.728 44.547 -0.819 RESID 75 (G): H 8.067 8.067 7.563 0.504 RESID 76 (G): N 108.498 108.498 109.179 -0.681 RESID 76 (G): C 173.267 173.267 174.301 -1.034 RESID 76 (G): CA 44.563 44.563 44.798 -0.235 RESID 76 (G): H 7.702 7.702 7.733 -0.031 RESID 77 (R): N 121.161 121.161 120.405 0.756 RESID 77 (R): HA 4.348 4.348 4.571 -0.223 RESID 77 (R): C 176.083 176.083 175.411 0.672 RESID 77 (R): CA 55.350 55.350 54.865 0.485 RESID 77 (R): CB 30.904 30.904 31.794 -0.890 RESID 77 (R): H 7.328 7.328 7.646 -0.318 RESID 78 (K): N 126.790 126.790 125.014 1.776 RESID 78 (K): HA 5.147 5.147 4.997 0.150 RESID 78 (K): C 176.961 176.961 176.016 0.945 RESID 78 (K): CA 55.487 55.487 55.391 0.096 RESID 78 (K): CB 32.769 32.769 32.872 -0.103 RESID 78 (K): H 8.771 8.771 8.695 0.076 RESID 79 (F): N 119.480 119.480 122.228 -2.748 RESID 79 (F): HA 4.898 4.898 5.015 -0.117 RESID 79 (F): C 171.587 171.587 173.439 -1.852 RESID 79 (F): CA 55.817 55.817 56.348 -0.531 RESID 79 (F): CB 40.702 40.702 41.101 -0.399 RESID 79 (F): H 8.794 8.794 8.587 0.207 RESID 80 (K): N 119.760 119.760 119.516 0.244 RESID 80 (K): HA 5.460 5.460 5.397 0.063 RESID 80 (K): C 176.538 176.538 175.702 0.836 RESID 80 (K): CA 53.988 53.988 55.035 -1.047 RESID 80 (K): CB 35.754 35.754 35.674 0.080 RESID 80 (K): H 8.414 8.414 8.469 -0.055 RESID 81 (A): N 121.171 121.171 125.357 -4.186 RESID 81 (A): HA 4.738 4.738 4.609 0.129 RESID 81 (A): C 175.290 175.290 174.925 0.365 RESID 81 (A): CA 51.262 51.262 51.502 -0.240 RESID 81 (A): CB 22.568 22.568 22.088 0.480 RESID 81 (A): H 8.525 8.525 9.108 -0.583 RESID 82 (T): N 117.970 117.970 116.877 1.093 RESID 82 (T): HA 4.292 4.292 4.770 -0.478 RESID 82 (T): C 172.556 172.556 173.678 -1.122 RESID 82 (T): CA 61.640 61.640 61.677 -0.037 RESID 82 (T): CB 68.485 68.485 69.379 -0.894 RESID 82 (T): H 8.448 8.448 8.439 0.009 RESID 83 (V): N 131.564 131.564 125.845 5.719 RESID 83 (V): HA 3.784 3.784 4.497 -0.713 RESID 83 (V): C 174.167 174.167 174.688 -0.521 RESID 83 (V): CA 62.059 62.059 60.770 1.289 RESID 83 (V): CB 31.076 31.076 33.391 -2.315 RESID 83 (V): H 9.722 9.722 7.923 1.799 RESID 84 (K): N 125.930 125.930 124.709 1.221 RESID 84 (K): HA 4.851 4.851 5.031 -0.180 RESID 84 (K): C 175.025 175.025 174.226 0.799 RESID 84 (K): CA 54.213 54.213 54.004 0.209 RESID 84 (K): CB 35.076 35.076 36.168 -1.092 RESID 84 (K): H 8.541 8.541 9.169 -0.628 RESID 85 (M): N 119.366 119.366 119.967 -0.601 RESID 85 (M): HA 5.517 5.517 5.020 0.497 RESID 85 (M): C 175.698 175.698 175.412 0.286 RESID 85 (M): CA 54.256 54.256 54.782 -0.527 RESID 85 (M): CB 35.406 35.406 36.339 -0.933 RESID 85 (M): H 8.992 8.992 8.467 0.525 RESID 86 (E): N 125.741 125.741 122.769 2.972 RESID 86 (E): HA 4.654 4.654 4.550 0.104 RESID 86 (E): C 177.223 177.223 176.614 0.609 RESID 86 (E): CA 54.213 54.213 55.505 -1.292 RESID 86 (E): CB 31.578 31.578 29.126 2.452 RESID 86 (E): H 9.063 9.063 9.320 -0.257 RESID 87 (G): N 117.720 117.720 112.984 4.736 RESID 87 (G): C 175.275 175.275 175.391 -0.116 RESID 87 (G): CA 46.902 46.902 44.855 2.047 RESID 87 (G): H 9.300 9.300 8.912 0.388 RESID 88 (G): N 109.070 109.070 105.892 3.178 RESID 88 (G): C 172.863 172.863 174.159 -1.296 RESID 88 (G): CA 44.853 44.853 44.944 -0.091 RESID 88 (G): H 8.739 8.739 8.396 0.343 RESID 89 (K): N 120.150 120.150 119.131 1.019 RESID 89 (K): HA 5.113 5.113 4.969 0.144 RESID 89 (K): C 175.487 175.487 175.538 -0.051 RESID 89 (K): CA 54.363 54.363 54.710 -0.347 RESID 89 (K): CB 33.753 33.753 34.575 -0.822 RESID 89 (K): H 7.853 7.853 7.498 0.355 RESID 90 (I): N 124.537 124.537 126.059 -1.522 RESID 90 (I): HA 4.489 4.489 4.248 0.241 RESID 90 (I): C 175.679 175.679 174.648 1.031 RESID 90 (I): CA 60.930 60.930 61.474 -0.543 RESID 90 (I): CB 38.367 38.367 37.691 0.676 RESID 90 (I): H 9.081 9.081 8.450 0.631 RESID 91 (V): N 124.871 124.871 128.492 -3.621 RESID 91 (V): HA 4.591 4.591 5.169 -0.578 RESID 91 (V): C 173.890 173.890 173.241 0.649 RESID 91 (V): CA 60.743 60.743 58.755 1.988 RESID 91 (V): CB 35.279 35.279 35.878 -0.599 RESID 91 (V): H 8.786 8.786 8.738 0.048 RESID 92 (A): N 129.590 129.590 131.071 -1.481 RESID 92 (A): HA 4.563 4.563 4.563 0.000 RESID 92 (A): C 173.855 173.855 175.127 -1.272 RESID 92 (A): CA 49.864 49.864 49.966 -0.102 RESID 92 (A): CB 21.948 21.948 21.863 0.085 RESID 92 (A): H 9.228 9.228 9.076 0.152 RESID 93 (D): N 121.654 121.654 122.719 -1.065 RESID 93 (D): HA 5.342 5.342 4.808 0.534 RESID 93 (D): C 173.521 173.521 174.680 -1.159 RESID 93 (D): CA 53.658 53.658 54.115 -0.457 RESID 93 (D): CB 44.462 44.462 42.470 1.992 RESID 93 (D): H 8.326 8.326 7.695 0.631 RESID 94 (F): N 122.296 122.296 123.062 -0.766 RESID 94 (F): HA 5.024 5.024 4.834 0.190 RESID 94 (F): CA 53.952 53.952 55.585 -1.633 RESID 94 (F): CB 38.958 38.958 42.411 -3.453 RESID 94 (F): H 8.776 8.776 7.866 0.910 RESID 95 (P): HA 4.396 4.396 4.507 -0.111 RESID 95 (P): C 177.375 177.375 176.817 0.558 RESID 95 (P): CA 64.386 64.386 63.437 0.949 RESID 95 (P): CB 30.432 30.432 31.232 -0.800 RESID 96 (N): N 120.924 120.924 116.206 4.718 RESID 96 (N): HA 4.619 4.619 4.370 0.249 RESID 96 (N): C 174.189 174.189 173.480 0.709 RESID 96 (N): CA 53.442 53.442 54.582 -1.140 RESID 96 (N): CB 38.069 38.069 37.574 0.495 RESID 96 (N): H 9.183 9.183 8.916 0.267 RESID 97 (Y): N 120.943 120.943 119.710 1.233 RESID 97 (Y): HA 4.804 4.804 5.634 -0.830 RESID 97 (Y): C 172.713 172.713 173.624 -0.911 RESID 97 (Y): CA 59.314 59.314 56.957 2.357 RESID 97 (Y): CB 40.512 40.512 41.647 -1.135 RESID 97 (Y): H 8.066 8.066 7.427 0.639 RESID 98 (H): N 128.370 128.370 128.075 0.295 RESID 98 (H): HA 5.466 5.466 5.163 0.303 RESID 98 (H): C 172.821 172.821 173.299 -0.478 RESID 98 (H): CA 54.311 54.311 54.845 -0.534 RESID 98 (H): CB 31.053 31.053 31.826 -0.773 RESID 98 (H): H 8.786 8.786 8.751 0.035 RESID 99 (H): N 130.146 130.146 129.668 0.478 RESID 99 (H): HA 5.689 5.689 5.690 -0.001 RESID 99 (H): C 173.405 173.405 174.069 -0.664 RESID 99 (H): CA 55.101 55.101 53.971 1.130 RESID 99 (H): CB 34.888 34.888 32.044 2.844 RESID 99 (H): H 8.963 8.963 8.241 0.722 RESID 100 (T): N 117.843 117.843 119.355 -1.512 RESID 100 (T): HA 5.597 5.597 5.544 0.053 RESID 100 (T): C 172.563 172.563 172.794 -0.231 RESID 100 (T): CA 57.863 57.863 59.566 -1.703 RESID 100 (T): CB 71.830 71.830 71.534 0.297 RESID 100 (T): H 8.871 8.871 8.554 0.317 RESID 101 (A): N 121.591 121.591 127.031 -5.440 RESID 101 (A): HA 5.318 5.318 4.937 0.381 RESID 101 (A): C 175.540 175.540 175.522 0.018 RESID 101 (A): CA 50.320 50.320 50.341 -0.021 RESID 101 (A): CB 22.819 22.819 21.399 1.420 RESID 101 (A): H 8.825 8.825 8.946 -0.121 RESID 102 (E): N 118.491 118.491 120.871 -2.380 RESID 102 (E): HA 5.194 5.194 5.016 0.178 RESID 102 (E): C 172.497 172.497 174.163 -1.666 RESID 102 (E): CA 53.879 53.879 54.918 -1.039 RESID 102 (E): H 8.785 8.785 8.030 0.755 RESID 103 (I): N 121.813 121.813 120.736 1.077 RESID 103 (I): HA 5.129 5.129 5.063 0.066 RESID 103 (I): C 177.119 177.119 175.956 1.163 RESID 103 (I): CA 56.631 56.631 59.368 -2.737 RESID 103 (I): CB 34.564 34.564 38.012 -3.448 RESID 103 (I): H 8.442 8.442 8.571 -0.129 RESID 104 (S): N 122.295 122.295 123.278 -0.983 RESID 104 (S): HA 4.783 4.783 4.584 0.199 RESID 104 (S): CA 55.521 55.521 57.949 -2.428 RESID 104 (S): CB 63.426 63.426 64.129 -0.704 RESID 104 (S): H 9.119 9.119 8.951 0.168 RESID 105 (G): C 175.730 175.730 175.028 0.702 RESID 105 (G): CA 46.925 46.925 44.805 2.120 RESID 106 (G): N 105.123 105.123 105.288 -0.165 RESID 106 (G): C 173.229 173.229 173.741 -0.512 RESID 106 (G): CA 44.771 44.771 45.130 -0.359 RESID 106 (G): H 8.476 8.476 8.284 0.192 RESID 107 (K): N 119.187 119.187 118.462 0.725 RESID 107 (K): HA 4.856 4.856 4.866 -0.010 RESID 107 (K): C 174.072 174.072 174.483 -0.411 RESID 107 (K): CA 54.240 54.240 54.869 -0.629 RESID 107 (K): CB 34.508 34.508 35.638 -1.130 RESID 107 (K): H 7.639 7.639 7.382 0.257 RESID 108 (L): N 122.725 122.725 126.496 -3.771 RESID 108 (L): HA 4.793 4.793 4.940 -0.147 RESID 108 (L): C 174.906 174.906 174.783 0.123 RESID 108 (L): CA 54.275 54.275 54.076 0.199 RESID 108 (L): CB 42.801 42.801 42.674 0.127 RESID 108 (L): H 8.481 8.481 9.077 -0.596 RESID 109 (V): N 130.844 130.844 127.793 3.051 RESID 109 (V): HA 4.953 4.953 4.960 -0.007 RESID 109 (V): C 176.004 176.004 174.226 1.778 RESID 109 (V): CA 61.541 61.541 59.628 1.913 RESID 109 (V): CB 32.721 32.721 33.763 -1.042 RESID 109 (V): H 9.391 9.391 8.695 0.696 RESID 110 (E): N 130.618 130.618 129.503 1.115 RESID 110 (E): HA 5.393 5.393 5.200 0.193 RESID 110 (E): C 175.537 175.537 175.417 0.120 RESID 110 (E): CA 53.476 53.476 55.202 -1.726 RESID 110 (E): H 9.386 9.386 8.453 0.933 RESID 111 (I): N 126.952 126.952 126.129 0.823 RESID 111 (I): HA 4.910 4.910 4.777 0.133 RESID 111 (I): C 175.156 175.156 174.772 0.384 RESID 111 (I): CA 59.562 59.562 60.022 -0.460 RESID 111 (I): CB 39.029 39.029 40.429 -1.400 RESID 111 (I): H 8.912 8.912 8.707 0.205 RESID 112 (S): N 125.389 125.389 124.680 0.709 RESID 112 (S): HA 5.524 5.524 5.216 0.308 RESID 112 (S): C 172.120 172.120 173.760 -1.640 RESID 112 (S): CA 55.756 55.756 56.048 -0.292 RESID 112 (S): CB 64.025 64.025 63.707 0.318 RESID 112 (S): H 9.495 9.495 9.185 0.310 RESID 113 (T): N 119.329 119.329 124.086 -4.757 RESID 113 (T): HA 5.633 5.633 4.980 0.653 RESID 113 (T): C 174.911 174.911 174.249 0.662 RESID 113 (T): CA 60.362 60.362 62.018 -1.656 RESID 113 (T): CB 70.377 70.377 69.495 0.882 RESID 113 (T): H 9.274 9.274 8.891 0.383 RESID 114 (S): N 121.027 121.027 123.799 -2.772 RESID 114 (S): HA 4.479 4.479 5.487 -1.008 RESID 114 (S): C 174.507 174.507 174.186 0.321 RESID 114 (S): CA 57.423 57.423 57.468 -0.045 RESID 114 (S): CB 64.798 64.798 64.551 0.247 RESID 114 (S): H 8.657 8.657 8.899 -0.242 RESID 115 (S): N 122.405 122.405 121.116 1.289 RESID 115 (S): HA 4.092 4.092 4.103 -0.011 RESID 115 (S): C 174.387 174.387 174.139 0.248 RESID 115 (S): CA 58.417 58.417 59.753 -1.336 RESID 115 (S): CB 61.860 61.860 61.920 -0.060 RESID 115 (S): H 9.265 9.265 8.869 0.396 RESID 116 (G): N 103.741 103.741 104.047 -0.306 RESID 116 (G): C 173.618 173.618 174.189 -0.571 RESID 116 (G): CA 44.584 44.584 44.718 -0.134 RESID 116 (G): H 8.730 8.730 8.425 0.305 RESID 117 (V): N 123.819 123.819 125.250 -1.431 RESID 117 (V): HA 4.242 4.242 4.017 0.225 RESID 117 (V): C 173.712 173.712 175.359 -1.647 RESID 117 (V): CA 61.946 61.946 63.478 -1.532 RESID 117 (V): CB 32.244 32.244 32.288 -0.044 RESID 117 (V): H 8.177 8.177 7.623 0.554 RESID 118 (V): N 127.074 127.074 128.954 -1.880 RESID 118 (V): HA 4.519 4.519 4.095 0.424 RESID 118 (V): C 174.793 174.793 174.727 0.066 RESID 118 (V): CA 61.227 61.227 61.450 -0.223 RESID 118 (V): CB 32.503 32.503 30.944 1.559 RESID 118 (V): H 8.441 8.441 8.526 -0.085 RESID 119 (Y): N 131.178 131.178 130.788 0.390 RESID 119 (Y): HA 5.095 5.095 4.845 0.250 RESID 119 (Y): C 173.029 173.029 173.668 -0.639 RESID 119 (Y): CA 54.862 54.862 56.270 -1.408 RESID 119 (Y): CB 40.213 40.213 40.624 -0.411 RESID 119 (Y): H 9.315 9.315 9.065 0.250 RESID 120 (K): N 126.654 126.654 127.622 -0.968 RESID 120 (K): HA 4.922 4.922 5.128 -0.206 RESID 120 (K): C 173.813 173.813 174.521 -0.708 RESID 120 (K): CA 53.685 53.685 54.057 -0.372 RESID 120 (K): CB 36.014 36.014 35.785 0.229 RESID 120 (K): H 7.342 7.342 8.271 -0.929 RESID 121 (R): N 124.124 124.124 123.085 1.039 RESID 121 (R): HA 4.798 4.798 4.704 0.094 RESID 121 (R): C 174.874 174.874 174.802 0.072 RESID 121 (R): CB 34.257 34.257 32.372 1.885 RESID 121 (R): H 9.087 9.087 8.773 0.314 RESID 122 (T): N 122.859 122.859 122.454 0.405 RESID 122 (T): HA 5.224 5.224 5.198 0.026 RESID 122 (T): C 174.321 174.321 173.886 0.435 RESID 122 (T): CA 62.177 62.177 61.314 0.863 RESID 122 (T): CB 69.459 69.459 69.996 -0.537 RESID 122 (T): H 9.358 9.358 8.611 0.747 RESID 123 (S): N 123.389 123.389 121.077 2.312 RESID 123 (S): HA 5.196 5.196 5.405 -0.209 RESID 123 (S): C 172.464 172.464 173.404 -0.940 RESID 123 (S): CA 57.571 57.571 56.888 0.683 RESID 123 (S): CB 65.697 65.697 66.483 -0.786 RESID 123 (S): H 9.749 9.749 9.260 0.489 RESID 124 (K): N 125.058 125.058 123.932 1.126 RESID 124 (K): HA 4.681 4.681 4.479 0.202 RESID 124 (K): C 175.141 175.141 175.635 -0.494 RESID 124 (K): CA 54.444 54.444 56.197 -1.753 RESID 124 (K): CB 33.492 33.492 33.655 -0.163 RESID 124 (K): H 8.808 8.808 8.517 0.291 RESID 125 (K): N 126.114 126.114 123.923 2.191 RESID 125 (K): HA 4.367 4.367 4.732 -0.365 RESID 125 (K): C 176.828 176.828 176.035 0.793 RESID 125 (K): CA 56.752 56.752 55.583 1.169 RESID 125 (K): CB 32.912 32.912 32.099 0.813 RESID 125 (K): H 9.215 9.215 8.185 1.030 RESID 126 (I): N 125.207 125.207 122.728 2.479 RESID 126 (I): HA 4.302 4.302 4.519 -0.217 RESID 126 (I): C 175.240 175.240 174.097 1.143 RESID 126 (I): CA 60.067 60.067 59.381 0.686 RESID 126 (I): CB 38.611 38.611 41.386 -2.775 RESID 126 (I): H 8.777 8.777 8.682 0.095 N HA C CA CB H RESID 3 (T): 2.484 -0.267 -1.160 -0.967 0.305 -0.440 RESID 4 (G): 0.674 ----- -2.519 -0.184 ----- 0.409 RESID 5 (K): 0.115 0.054 -0.406 0.038 -0.255 0.135 RESID 6 (Y): 0.182 -0.195 -0.902 -0.952 -0.848 0.873 RESID 7 (E): 1.205 0.270 0.106 0.151 -0.899 1.127 RESID 8 (F): 3.583 0.357 -1.900 -0.523 1.840 -1.032 RESID 9 (E): 2.227 -0.246 -1.356 -0.573 0.531 0.418 RESID 10 (S): -1.182 -0.344 -0.561 0.505 -1.657 0.228 RESID 11 (D): 0.215 0.275 0.611 -1.541 ----- 0.256 RESID 12 (E): -3.796 0.166 -0.028 ----- 0.353 0.075 RESID 13 (N): -2.908 0.229 0.076 -1.316 0.098 0.063 RESID 14 (Y): -2.802 -0.214 0.119 -0.494 0.426 0.997 RESID 15 (D): -3.000 -0.082 -0.171 -0.836 0.399 -0.797 RESID 16 (D): -2.352 0.025 0.466 -1.440 -0.986 0.206 RESID 17 (F): -0.818 0.033 -0.128 0.455 0.680 -0.237 RESID 18 (V): -5.651 0.363 0.760 -1.726 -1.516 -0.224 RESID 19 (K): 0.816 0.017 0.684 0.180 0.048 -0.786 RESID 20 (K): 0.858 -0.028 0.372 -1.017 -1.703 0.175 RESID 21 (I): -2.201 0.188 0.031 -0.071 -1.163 -0.037 RESID 22 (G): -1.186 ----- -0.076 0.417 ----- -0.074 RESID 23 (L): -2.150 -0.313 ----- 0.449 -0.641 -0.647 RESID 24 (P): ----- 0.093 0.210 -0.601 -0.399 ----- RESID 25 (A): -4.699 -0.051 -0.008 -0.220 -0.145 0.029 RESID 26 (D): -1.934 -0.026 0.772 -1.294 -2.031 0.149 RESID 27 (K): 3.608 -0.192 -1.112 1.068 -1.426 -0.175 RESID 28 (I): -2.631 -0.303 2.073 -0.398 -1.072 -0.536 RESID 29 (E): 0.161 0.131 0.082 -0.764 -1.542 -0.572 RESID 30 (M): -0.423 -0.233 1.040 1.675 0.022 0.011 RESID 31 (G): -2.613 ----- -1.025 0.689 ----- -0.680 RESID 32 (R): 1.084 -1.090 0.676 1.884 -1.323 -0.822 RESID 33 (N): 10.858 0.395 0.229 -0.397 -0.765 0.515 RESID 34 (C): -0.678 -0.166 0.383 -1.408 -1.649 -0.109 RESID 35 (K): 8.705 -0.044 0.175 -0.223 -1.413 0.399 RESID 36 (I): 0.101 -0.533 0.765 1.550 1.199 -0.395 RESID 37 (V): 0.733 0.368 -0.940 -1.099 1.760 -0.689 RESID 38 (T): 1.753 0.185 0.332 -0.116 0.612 0.020 RESID 39 (E): -2.201 0.380 -0.658 -1.402 0.776 0.765 RESID 40 (V): -1.006 -0.420 1.119 -0.578 -0.238 0.351 RESID 41 (V): 1.272 -0.363 -0.522 2.340 -2.591 0.798 RESID 42 (Q): 2.709 0.315 -0.735 -3.193 0.884 -0.237 RESID 43 (N): -1.423 0.013 0.556 -1.107 0.402 0.823 RESID 44 (G): 2.669 ----- -1.133 0.714 ----- 0.998 RESID 45 (N): 1.593 0.071 0.379 -0.466 -1.577 0.540 RESID 46 (D): -0.417 -0.020 0.270 0.593 -0.369 0.111 RESID 47 (F): -4.339 0.106 1.596 0.692 2.466 0.533 RESID 48 (T): 1.505 0.007 -1.373 1.734 0.170 0.557 RESID 49 (W): 4.245 -0.049 0.678 1.281 -0.142 0.358 RESID 50 (T): 8.568 1.145 -0.237 -0.957 1.650 0.880 RESID 51 (Q): -2.967 -0.236 0.364 1.656 -1.192 0.184 RESID 52 (H): -2.325 0.165 0.751 -0.999 -3.018 0.290 RESID 53 (F): 5.784 -0.333 ----- 1.767 -1.123 0.052 RESID 54 (P): ----- -0.075 0.691 -0.038 -0.160 ----- RESID 55 (G): 0.494 ----- 0.902 0.045 ----- 0.342 RESID 56 (G): 0.515 ----- 1.324 -0.200 ----- 0.594 RESID 57 (R): 4.948 0.063 0.746 -0.168 0.839 0.198 RESID 58 (T): 5.782 0.547 -0.746 0.983 -0.269 0.485 RESID 59 (T): 3.138 -0.172 -0.316 0.460 -0.239 0.312 RESID 60 (T): 0.420 0.108 -1.301 -0.013 0.152 0.452 RESID 61 (N): -1.240 0.255 -0.029 -0.377 0.721 -0.205 RESID 62 (S): 1.545 0.505 -0.576 -0.504 -0.065 0.150 RESID 63 (F): -2.788 -0.056 -1.226 -0.710 -2.051 0.079 RESID 64 (T): 0.812 0.673 0.446 -1.593 1.233 1.083 RESID 65 (I): -0.386 0.213 -0.978 -2.431 -0.856 -0.081 RESID 66 (D): -7.541 -0.131 0.306 1.307 -2.197 -0.078 RESID 67 (K): 2.176 0.180 0.071 -0.782 -1.291 0.401 RESID 68 (E): 5.583 -0.310 -0.450 1.290 ----- 0.133 RESID 69 (A): 1.670 0.267 0.322 -0.321 -0.472 -0.155 RESID 70 (D): -1.132 -0.264 0.129 -0.492 -0.623 -0.408 RESID 71 (M): 3.113 -0.446 0.184 0.499 1.953 0.258 RESID 72 (E): -1.213 0.043 0.864 -0.363 0.189 0.308 RESID 73 (T): -6.599 -0.220 0.805 -0.702 -0.870 0.365 RESID 74 (M): -1.780 0.396 0.083 1.470 ----- -0.354 RESID 75 (G): -0.351 ----- -1.149 -0.819 ----- 0.504 RESID 76 (G): -0.681 ----- -1.034 -0.235 ----- -0.031 RESID 77 (R): 0.756 -0.223 0.672 0.485 -0.890 -0.318 RESID 78 (K): 1.776 0.150 0.945 0.096 -0.103 0.076 RESID 79 (F): -2.748 -0.117 -1.852 -0.531 -0.399 0.207 RESID 80 (K): 0.244 0.063 0.836 -1.047 0.080 -0.055 RESID 81 (A): -4.186 0.129 0.365 -0.240 0.480 -0.583 RESID 82 (T): 1.093 -0.478 -1.122 -0.037 -0.894 0.009 RESID 83 (V): 5.719 -0.713 -0.521 1.289 -2.315 1.799 RESID 84 (K): 1.221 -0.180 0.799 0.209 -1.092 -0.628 RESID 85 (M): -0.601 0.497 0.286 -0.527 -0.933 0.525 RESID 86 (E): 2.972 0.104 0.609 -1.292 2.452 -0.257 RESID 87 (G): 4.736 ----- -0.116 2.047 ----- 0.388 RESID 88 (G): 3.178 ----- -1.296 -0.091 ----- 0.343 RESID 89 (K): 1.019 0.144 -0.051 -0.347 -0.822 0.355 RESID 90 (I): -1.522 0.241 1.031 -0.543 0.676 0.631 RESID 91 (V): -3.621 -0.578 0.649 1.988 -0.599 0.048 RESID 92 (A): -1.481 0.000 -1.272 -0.102 0.085 0.152 RESID 93 (D): -1.065 0.534 -1.159 -0.457 1.992 0.631 RESID 94 (F): -0.766 0.190 ----- -1.633 -3.453 0.910 RESID 95 (P): ----- -0.111 0.558 0.949 -0.800 ----- RESID 96 (N): 4.718 0.249 0.709 -1.140 0.495 0.267 RESID 97 (Y): 1.233 -0.830 -0.911 2.357 -1.135 0.639 RESID 98 (H): 0.295 0.303 -0.478 -0.534 -0.773 0.035 RESID 99 (H): 0.478 -0.001 -0.664 1.130 2.844 0.722 RESID 100 (T): -1.512 0.053 -0.231 -1.703 0.297 0.317 RESID 101 (A): -5.440 0.381 0.018 -0.021 1.420 -0.121 RESID 102 (E): -2.380 0.178 -1.666 -1.039 ----- 0.755 RESID 103 (I): 1.077 0.066 1.163 -2.737 -3.448 -0.129 RESID 104 (S): -0.983 0.199 ----- -2.428 -0.704 0.168 RESID 105 (G): ----- ----- 0.702 2.120 ----- ----- RESID 106 (G): -0.165 ----- -0.512 -0.359 ----- 0.192 RESID 107 (K): 0.725 -0.010 -0.411 -0.629 -1.130 0.257 RESID 108 (L): -3.771 -0.147 0.123 0.199 0.127 -0.596 RESID 109 (V): 3.051 -0.007 1.778 1.913 -1.042 0.696 RESID 110 (E): 1.115 0.193 0.120 -1.726 ----- 0.933 RESID 111 (I): 0.823 0.133 0.384 -0.460 -1.400 0.205 RESID 112 (S): 0.709 0.308 -1.640 -0.292 0.318 0.310 RESID 113 (T): -4.757 0.653 0.662 -1.656 0.882 0.383 RESID 114 (S): -2.772 -1.008 0.321 -0.045 0.247 -0.242 RESID 115 (S): 1.289 -0.011 0.248 -1.336 -0.060 0.396 RESID 116 (G): -0.306 ----- -0.571 -0.134 ----- 0.305 RESID 117 (V): -1.431 0.225 -1.647 -1.532 -0.044 0.554 RESID 118 (V): -1.880 0.424 0.066 -0.223 1.559 -0.085 RESID 119 (Y): 0.390 0.250 -0.639 -1.408 -0.411 0.250 RESID 120 (K): -0.968 -0.206 -0.708 -0.372 0.229 -0.929 RESID 121 (R): 1.039 0.094 0.072 ----- 1.885 0.314 RESID 122 (T): 0.405 0.026 0.435 0.863 -0.537 0.747 RESID 123 (S): 2.312 -0.209 -0.940 0.683 -0.786 0.489 RESID 124 (K): 1.126 0.202 -0.494 -1.753 -0.163 0.291 RESID 125 (K): 2.191 -0.365 0.793 1.169 0.813 1.030 RESID 126 (I): 2.479 -0.217 1.143 0.686 -2.775 0.095 DATA CS_STAT_INFO N RMS: 2.988 ppm Count: 121 Average Difference: -0.170 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 138 Average Difference: -0.037 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 121 Average Difference: 0.039 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 123 Average Difference: 0.155 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.262 ppm Count: 107 Average Difference: 0.277 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 121 Average Difference: -0.187 +/- 0.487 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 118.656 -4.235 RESID 2 (F): HA 4.205 4.205 4.680 -0.475 RESID 2 (F): C 177.675 177.675 176.555 1.120 RESID 2 (F): CA 59.748 59.748 57.157 2.591 RESID 2 (F): CB 41.014 41.014 39.864 1.150 RESID 2 (F): H 9.501 9.501 8.112 1.389 RESID 3 (T): N 118.304 118.304 115.362 2.942 RESID 3 (T): HA 4.021 4.021 4.429 -0.408 RESID 3 (T): C 173.811 173.811 175.128 -1.317 RESID 3 (T): CA 63.646 63.646 64.217 -0.571 RESID 3 (T): CB 69.230 69.230 69.299 -0.069 RESID 3 (T): H 7.721 7.721 7.908 -0.187 RESID 4 (G): N 113.320 113.320 111.987 1.333 RESID 4 (G): C 169.382 169.382 172.055 -2.673 RESID 4 (G): CA 44.343 44.343 44.518 -0.175 RESID 4 (G): H 8.881 8.881 8.475 0.406 RESID 5 (K): N 120.330 120.330 120.618 -0.288 RESID 5 (K): HA 5.255 5.255 5.284 -0.029 RESID 5 (K): C 174.306 174.306 174.731 -0.425 RESID 5 (K): CA 54.232 54.232 54.264 -0.032 RESID 5 (K): CB 35.137 35.137 35.341 -0.204 RESID 5 (K): H 7.914 7.914 8.307 -0.393 RESID 6 (Y): N 122.260 122.260 122.610 -0.350 RESID 6 (Y): HA 5.617 5.617 5.809 -0.192 RESID 6 (Y): C 174.519 174.519 175.397 -0.878 RESID 6 (Y): CA 55.158 55.158 56.138 -0.980 RESID 6 (Y): CB 41.637 41.637 42.493 -0.856 RESID 6 (Y): H 9.736 9.736 9.076 0.660 RESID 7 (E): N 122.025 122.025 120.865 1.160 RESID 7 (E): HA 5.096 5.096 5.184 -0.088 RESID 7 (E): C 174.888 174.888 175.645 -0.757 RESID 7 (E): CA 53.988 53.988 53.813 0.175 RESID 7 (E): CB 33.716 33.716 34.299 -0.583 RESID 7 (E): H 9.461 9.461 8.574 0.887 RESID 8 (F): N 126.529 126.529 123.370 3.159 RESID 8 (F): HA 4.599 4.599 4.323 0.276 RESID 8 (F): C 172.999 172.999 175.528 -2.529 RESID 8 (F): CA 59.847 59.847 60.705 -0.858 RESID 8 (F): CB 40.687 40.687 39.336 1.351 RESID 8 (F): H 7.986 7.986 8.867 -0.881 RESID 9 (E): N 129.046 129.046 128.280 0.766 RESID 9 (E): HA 4.306 4.306 4.655 -0.349 RESID 9 (E): C 174.528 174.528 175.737 -1.209 RESID 9 (E): CA 56.545 56.545 56.680 -0.135 RESID 9 (E): CB 32.798 32.798 31.691 1.107 RESID 9 (E): H 9.151 9.151 8.415 0.736 RESID 10 (S): N 111.041 111.041 112.978 -1.937 RESID 10 (S): HA 4.258 4.258 4.859 -0.601 RESID 10 (S): C 171.216 171.216 172.103 -0.887 RESID 10 (S): CA 57.930 57.930 57.250 0.680 RESID 10 (S): CB 64.720 64.720 65.491 -0.771 RESID 10 (S): H 7.612 7.612 7.994 -0.382 RESID 11 (D): N 118.058 118.058 117.310 0.748 RESID 11 (D): HA 5.500 5.500 5.151 0.349 RESID 11 (D): C 174.845 174.845 174.217 0.628 RESID 11 (D): CA 51.633 51.633 53.694 -2.062 RESID 11 (D): H 8.632 8.632 8.468 0.164 RESID 12 (E): N 117.523 117.523 121.777 -4.254 RESID 12 (E): HA 4.782 4.782 4.624 0.158 RESID 12 (E): C 175.293 175.293 175.334 -0.041 RESID 12 (E): CB 33.450 33.450 33.218 0.232 RESID 12 (E): H 8.562 8.562 8.875 -0.313 RESID 13 (N): N 118.877 118.877 121.637 -2.760 RESID 13 (N): HA 4.742 4.742 4.509 0.233 RESID 13 (N): C 175.303 175.303 175.160 0.143 RESID 13 (N): CA 53.373 53.373 54.694 -1.321 RESID 13 (N): CB 37.207 37.207 36.859 0.348 RESID 13 (N): H 9.110 9.110 9.049 0.061 RESID 14 (Y): N 118.061 118.061 120.622 -2.561 RESID 14 (Y): HA 4.015 4.015 4.227 -0.212 RESID 14 (Y): C 176.581 176.581 176.569 0.012 RESID 14 (Y): CA 62.797 62.797 63.263 -0.466 RESID 14 (Y): CB 38.998 38.998 38.678 0.320 RESID 14 (Y): H 8.731 8.731 7.935 0.796 RESID 15 (D): N 115.317 115.317 118.727 -3.410 RESID 15 (D): HA 4.112 4.112 4.420 -0.308 RESID 15 (D): C 178.333 178.333 178.241 0.092 RESID 15 (D): CA 57.819 57.819 59.001 -1.182 RESID 15 (D): CB 40.410 40.410 40.192 0.218 RESID 15 (D): H 8.316 8.316 9.145 -0.829 RESID 16 (D): N 117.774 117.774 119.847 -2.073 RESID 16 (D): HA 4.392 4.392 4.392 0.000 RESID 16 (D): C 178.597 178.597 177.906 0.691 RESID 16 (D): CA 56.348 56.348 57.978 -1.630 RESID 16 (D): CB 39.883 39.883 40.963 -1.080 RESID 16 (D): H 8.449 8.449 8.190 0.259 RESID 17 (F): N 120.363 120.363 121.209 -0.846 RESID 17 (F): HA 4.068 4.068 4.096 -0.028 RESID 17 (F): C 176.755 176.755 176.769 -0.014 RESID 17 (F): CA 61.840 61.840 61.156 0.684 RESID 17 (F): CB 39.794 39.794 38.992 0.802 RESID 17 (F): H 7.931 7.931 7.899 0.032 RESID 18 (V): N 110.180 110.180 117.104 -6.924 RESID 18 (V): HA 3.595 3.595 3.322 0.273 RESID 18 (V): C 178.434 178.434 177.717 0.717 RESID 18 (V): CA 64.697 64.697 66.630 -1.933 RESID 18 (V): CB 29.602 29.602 31.197 -1.595 RESID 18 (V): H 8.294 8.294 8.361 -0.067 RESID 19 (K): N 119.749 119.749 118.379 1.370 RESID 19 (K): HA 4.108 4.108 4.093 0.015 RESID 19 (K): C 179.796 179.796 178.980 0.816 RESID 19 (K): CA 58.320 58.320 58.071 0.249 RESID 19 (K): CB 31.918 31.918 31.913 0.005 RESID 19 (K): H 7.382 7.382 8.127 -0.745 RESID 20 (K): N 121.187 121.187 119.845 1.342 RESID 20 (K): HA 4.071 4.071 4.133 -0.062 RESID 20 (K): C 179.071 179.071 178.693 0.378 RESID 20 (K): CA 57.347 57.347 58.372 -1.025 RESID 20 (K): CB 30.633 30.633 32.518 -1.885 RESID 20 (K): H 7.718 7.718 7.385 0.333 RESID 21 (I): N 109.363 109.363 112.322 -2.959 RESID 21 (I): HA 4.212 4.212 4.055 0.157 RESID 21 (I): C 176.366 176.366 176.100 0.266 RESID 21 (I): CA 61.610 61.610 61.750 -0.140 RESID 21 (I): CB 36.968 36.968 38.228 -1.260 RESID 21 (I): H 7.591 7.591 7.651 -0.060 RESID 22 (G): N 107.961 107.961 107.780 0.181 RESID 22 (G): C 174.877 174.877 174.714 0.163 RESID 22 (G): CA 45.510 45.510 44.645 0.865 RESID 22 (G): H 7.260 7.260 7.312 -0.052 RESID 23 (L): N 120.597 120.597 122.473 -1.876 RESID 23 (L): HA 4.207 4.207 4.478 -0.271 RESID 23 (L): CA 52.923 52.923 52.938 -0.015 RESID 23 (L): CB 42.241 42.241 42.984 -0.743 RESID 23 (L): H 7.314 7.314 7.907 -0.593 RESID 24 (P): HA 4.537 4.537 4.540 -0.003 RESID 24 (P): C 177.702 177.702 177.282 0.420 RESID 24 (P): CA 61.891 61.891 62.311 -0.420 RESID 24 (P): CB 32.260 32.260 32.688 -0.428 RESID 25 (A): N 123.142 123.142 127.902 -4.760 RESID 25 (A): HA 3.935 3.935 3.998 -0.063 RESID 25 (A): C 179.461 179.461 179.342 0.119 RESID 25 (A): CA 55.314 55.314 55.457 -0.143 RESID 25 (A): CB 18.220 18.220 18.427 -0.207 RESID 25 (A): H 8.738 8.738 8.719 0.019 RESID 26 (D): N 115.440 115.440 118.100 -2.660 RESID 26 (D): HA 4.379 4.379 4.354 0.025 RESID 26 (D): C 179.291 179.291 178.578 0.713 RESID 26 (D): CA 56.015 56.015 57.621 -1.606 RESID 26 (D): CB 38.136 38.136 40.252 -2.116 RESID 26 (D): H 8.971 8.971 8.792 0.179 RESID 27 (K): N 122.292 122.292 118.128 4.164 RESID 27 (K): HA 4.160 4.160 4.328 -0.168 RESID 27 (K): C 177.758 177.758 178.675 -0.917 RESID 27 (K): CA 58.022 58.022 57.053 0.969 RESID 27 (K): CB 31.334 31.334 32.528 -1.194 RESID 27 (K): H 7.434 7.434 7.614 -0.180 RESID 28 (I): N 119.737 119.737 121.964 -2.227 RESID 28 (I): HA 3.586 3.586 3.811 -0.225 RESID 28 (I): C 180.386 180.386 178.749 1.637 RESID 28 (I): CA 65.027 65.027 65.733 -0.706 RESID 28 (I): CB 37.002 37.002 38.011 -1.009 RESID 28 (I): H 8.016 8.016 8.598 -0.582 RESID 29 (E): N 117.216 117.216 118.083 -0.867 RESID 29 (E): HA 4.294 4.294 4.146 0.148 RESID 29 (E): C 179.024 179.024 178.763 0.261 RESID 29 (E): CA 58.139 58.139 58.822 -0.683 RESID 29 (E): CB 28.028 28.028 29.105 -1.077 RESID 29 (E): H 7.755 7.755 8.351 -0.596 RESID 30 (M): N 119.183 119.183 119.418 -0.235 RESID 30 (M): HA 4.194 4.194 4.540 -0.346 RESID 30 (M): C 177.683 177.683 177.000 0.683 RESID 30 (M): CA 58.150 58.150 56.088 2.062 RESID 30 (M): CB 33.162 33.162 33.116 0.046 RESID 30 (M): H 7.659 7.659 7.591 0.068 RESID 31 (G): N 102.603 102.603 105.682 -3.079 RESID 31 (G): C 172.264 172.264 173.414 -1.150 RESID 31 (G): CA 45.433 45.433 44.898 0.535 RESID 31 (G): H 7.839 7.839 8.362 -0.523 RESID 32 (R): N 121.453 121.453 119.686 1.767 RESID 32 (R): HA 3.072 3.072 4.276 -1.204 RESID 32 (R): C 175.932 175.932 175.225 0.707 RESID 32 (R): CA 56.894 56.894 55.265 1.629 RESID 32 (R): CB 29.004 29.004 30.591 -1.587 RESID 32 (R): H 6.954 6.954 7.555 -0.601 RESID 33 (N): N 127.905 127.905 116.307 11.598 RESID 33 (N): HA 4.066 4.066 3.881 0.185 RESID 33 (N): C 173.939 173.939 174.231 -0.292 RESID 33 (N): CA 53.539 53.539 54.025 -0.486 RESID 33 (N): CB 37.017 37.017 37.921 -0.904 RESID 33 (N): H 8.990 8.990 8.413 0.577 RESID 34 (C): N 116.649 116.649 117.734 -1.085 RESID 34 (C): HA 4.018 4.018 4.352 -0.334 RESID 34 (C): C 175.384 175.384 174.706 0.678 RESID 34 (C): CA 57.216 57.216 58.400 -1.184 RESID 34 (C): CB 27.200 27.200 29.205 -2.005 RESID 34 (C): H 7.443 7.443 7.446 -0.003 RESID 35 (K): N 130.727 130.727 121.050 9.677 RESID 35 (K): HA 4.296 4.296 4.449 -0.153 RESID 35 (K): C 175.272 175.272 175.098 0.174 RESID 35 (K): CA 55.577 55.577 55.708 -0.131 RESID 35 (K): CB 29.487 29.487 32.244 -2.757 RESID 35 (K): H 8.691 8.691 8.178 0.513 RESID 36 (I): N 125.658 125.658 126.374 -0.716 RESID 36 (I): HA 4.010 4.010 4.837 -0.827 RESID 36 (I): C 177.115 177.115 175.767 1.348 RESID 36 (I): CA 62.608 62.608 60.192 2.416 RESID 36 (I): CB 39.739 39.739 39.988 -0.249 RESID 36 (I): H 7.658 7.658 8.139 -0.481 RESID 37 (V): N 130.730 130.730 130.025 0.705 RESID 37 (V): HA 5.105 5.105 4.912 0.193 RESID 37 (V): C 175.295 175.295 176.145 -0.850 RESID 37 (V): CA 60.845 60.845 61.594 -0.749 RESID 37 (V): CB 33.716 33.716 32.830 0.886 RESID 37 (V): H 7.909 7.909 8.575 -0.666 RESID 38 (T): N 127.066 127.066 125.071 1.995 RESID 38 (T): HA 5.405 5.405 5.168 0.237 RESID 38 (T): C 174.035 174.035 174.053 -0.018 RESID 38 (T): CA 61.303 61.303 61.150 0.153 RESID 38 (T): CB 70.474 70.474 68.965 1.509 RESID 38 (T): H 9.393 9.393 9.434 -0.041 RESID 39 (E): N 126.804 126.804 128.882 -2.078 RESID 39 (E): HA 5.216 5.216 4.671 0.545 RESID 39 (E): C 174.379 174.379 174.856 -0.477 RESID 39 (E): CA 54.232 54.232 55.789 -1.557 RESID 39 (E): CB 32.531 32.531 30.653 1.878 RESID 39 (E): H 9.728 9.728 9.053 0.675 RESID 40 (V): N 125.405 125.405 127.331 -1.926 RESID 40 (V): HA 4.859 4.859 5.174 -0.315 RESID 40 (V): C 176.139 176.139 175.308 0.831 RESID 40 (V): CA 60.091 60.091 61.135 -1.044 RESID 40 (V): CB 33.952 33.952 33.274 0.678 RESID 40 (V): H 9.326 9.326 8.998 0.328 RESID 41 (V): N 127.197 127.197 127.890 -0.693 RESID 41 (V): HA 4.144 4.144 4.437 -0.293 RESID 41 (V): C 173.604 173.604 174.277 -0.673 RESID 41 (V): CA 62.522 62.522 60.482 2.040 RESID 41 (V): CB 33.757 33.757 33.989 -0.232 RESID 41 (V): H 8.811 8.811 8.054 0.757 RESID 42 (Q): N 130.317 130.317 127.624 2.693 RESID 42 (Q): HA 4.430 4.430 4.069 0.361 RESID 42 (Q): C 174.239 174.239 174.788 -0.549 RESID 42 (Q): CA 52.960 52.960 56.044 -3.084 RESID 42 (Q): CB 29.877 29.877 29.604 0.273 RESID 42 (Q): H 8.345 8.345 8.752 -0.407 RESID 43 (N): N 125.513 125.513 127.236 -1.723 RESID 43 (N): HA 4.826 4.826 4.850 -0.024 RESID 43 (N): C 175.350 175.350 175.156 0.194 RESID 43 (N): CA 51.303 51.303 52.776 -1.474 RESID 43 (N): CB 39.051 39.051 39.325 -0.274 RESID 43 (N): H 8.772 8.772 8.021 0.751 RESID 44 (G): N 115.694 115.694 112.631 3.063 RESID 44 (G): C 173.199 173.199 174.641 -1.442 RESID 44 (G): CA 46.964 46.964 46.693 0.271 RESID 44 (G): H 9.187 9.187 8.575 0.612 RESID 45 (N): N 125.520 125.520 123.679 1.841 RESID 45 (N): HA 4.991 4.991 4.809 0.182 RESID 45 (N): C 173.822 173.822 172.849 0.973 RESID 45 (N): CA 52.215 52.215 52.321 -0.106 RESID 45 (N): CB 38.700 38.700 40.197 -1.497 RESID 45 (N): H 8.854 8.854 8.276 0.578 RESID 46 (D): N 120.842 120.842 120.654 0.188 RESID 46 (D): HA 5.185 5.185 5.076 0.109 RESID 46 (D): C 174.705 174.705 174.169 0.536 RESID 46 (D): CA 53.658 53.658 52.837 0.820 RESID 46 (D): CB 41.025 41.025 41.633 -0.608 RESID 46 (D): H 7.921 7.921 7.497 0.424 RESID 47 (F): N 121.470 121.470 125.992 -4.522 RESID 47 (F): HA 5.161 5.161 5.330 -0.169 RESID 47 (F): C 177.125 177.125 175.425 1.700 RESID 47 (F): CA 56.591 56.591 55.728 0.863 RESID 47 (F): CB 44.035 44.035 42.297 1.738 RESID 47 (F): H 9.263 9.263 8.469 0.794 RESID 48 (T): N 116.950 116.950 115.843 1.107 RESID 48 (T): HA 4.861 4.861 4.819 0.042 RESID 48 (T): C 172.499 172.499 173.905 -1.406 RESID 48 (T): CA 62.943 62.943 61.301 1.642 RESID 48 (T): CB 70.360 70.360 69.666 0.694 RESID 48 (T): H 8.831 8.831 8.392 0.439 RESID 49 (W): N 132.266 132.266 128.069 4.197 RESID 49 (W): HA 4.955 4.955 4.920 0.035 RESID 49 (W): C 175.842 175.842 174.658 1.184 RESID 49 (W): CA 57.286 57.286 56.335 0.951 RESID 49 (W): CB 31.894 31.894 31.547 0.347 RESID 49 (W): H 9.914 9.914 9.556 0.358 RESID 50 (T): N 131.707 131.707 123.396 8.311 RESID 50 (T): HA 5.928 5.928 4.710 1.218 RESID 50 (T): C 173.408 173.408 173.424 -0.016 RESID 50 (T): CA 60.993 60.993 61.889 -0.896 RESID 50 (T): CB 70.957 70.957 69.405 1.552 RESID 50 (T): H 9.524 9.524 8.281 1.243 RESID 51 (Q): N 124.680 124.680 127.460 -2.780 RESID 51 (Q): HA 5.056 5.056 5.196 -0.140 RESID 51 (Q): C 175.328 175.328 174.996 0.332 RESID 51 (Q): CA 56.309 56.309 54.612 1.697 RESID 51 (Q): CB 29.046 29.046 30.570 -1.524 RESID 51 (Q): H 9.456 9.456 9.279 0.177 RESID 52 (H): N 122.268 122.268 125.095 -2.827 RESID 52 (H): HA 5.051 5.051 4.872 0.179 RESID 52 (H): C 174.819 174.819 174.197 0.622 RESID 52 (H): CA 54.039 54.039 55.018 -0.979 RESID 52 (H): CB 29.432 29.432 31.464 -2.032 RESID 52 (H): H 9.534 9.534 9.137 0.397 RESID 53 (F): N 129.837 129.837 125.287 4.550 RESID 53 (F): HA 4.584 4.584 4.952 -0.368 RESID 53 (F): CA 56.312 56.312 54.101 2.211 RESID 53 (F): CB 40.660 40.660 41.883 -1.223 RESID 53 (F): H 8.641 8.641 8.722 -0.081 RESID 54 (P): HA 4.291 4.291 4.386 -0.095 RESID 54 (P): C 177.389 177.389 176.545 0.844 RESID 54 (P): CA 63.569 63.569 63.342 0.227 RESID 54 (P): CB 30.471 30.471 30.749 -0.278 RESID 55 (G): N 113.867 113.867 113.488 0.379 RESID 55 (G): C 175.164 175.164 174.217 0.947 RESID 55 (G): CA 45.258 45.258 45.166 0.091 RESID 55 (G): H 8.926 8.926 8.589 0.337 RESID 56 (G): N 108.877 108.877 108.631 0.246 RESID 56 (G): C 174.054 174.054 172.931 1.123 RESID 56 (G): CA 44.534 44.534 44.836 -0.302 RESID 56 (G): H 8.426 8.426 7.658 0.768 RESID 57 (R): N 123.871 123.871 118.561 5.310 RESID 57 (R): HA 4.483 4.483 4.563 -0.080 RESID 57 (R): C 176.728 176.728 175.581 1.147 RESID 57 (R): CA 56.217 56.217 56.096 0.121 RESID 57 (R): CB 31.388 31.388 30.630 0.758 RESID 57 (R): H 8.474 8.474 8.476 -0.002 RESID 58 (T): N 122.156 122.156 116.488 5.668 RESID 58 (T): HA 5.299 5.299 4.670 0.629 RESID 58 (T): C 174.092 174.092 174.760 -0.668 RESID 58 (T): CA 62.125 62.125 61.217 0.908 RESID 58 (T): CB 70.339 70.339 71.012 -0.673 RESID 58 (T): H 8.818 8.818 8.316 0.502 RESID 59 (T): N 127.287 127.287 124.377 2.910 RESID 59 (T): HA 4.505 4.505 4.627 -0.122 RESID 59 (T): C 172.626 172.626 172.662 -0.036 RESID 59 (T): CA 62.163 62.163 61.969 0.194 RESID 59 (T): CB 70.565 70.565 70.628 -0.063 RESID 59 (T): H 9.281 9.281 9.128 0.153 RESID 60 (T): N 123.658 123.658 123.327 0.331 RESID 60 (T): HA 5.105 5.105 5.299 -0.194 RESID 60 (T): C 172.453 172.453 173.664 -1.211 RESID 60 (T): CA 61.277 61.277 61.432 -0.155 RESID 60 (T): CB 70.432 70.432 70.473 -0.041 RESID 60 (T): H 8.952 8.952 8.606 0.346 RESID 61 (N): N 124.292 124.292 127.019 -2.727 RESID 61 (N): HA 5.384 5.384 5.107 0.277 RESID 61 (N): C 173.609 173.609 173.909 -0.300 RESID 61 (N): CA 52.190 52.190 52.684 -0.493 RESID 61 (N): CB 43.987 43.987 42.482 1.505 RESID 61 (N): H 8.848 8.848 9.277 -0.429 RESID 62 (S): N 118.046 118.046 118.556 -0.510 RESID 62 (S): HA 5.659 5.659 5.025 0.634 RESID 62 (S): C 172.545 172.545 173.424 -0.879 RESID 62 (S): CA 56.974 56.974 57.222 -0.248 RESID 62 (S): CB 64.719 64.719 63.846 0.873 RESID 62 (S): H 8.986 8.986 8.821 0.165 RESID 63 (F): N 118.769 118.769 120.407 -1.638 RESID 63 (F): HA 5.016 5.016 5.021 -0.005 RESID 63 (F): C 172.500 172.500 173.504 -1.004 RESID 63 (F): CA 55.793 55.793 56.327 -0.534 RESID 63 (F): CB 39.459 39.459 41.684 -2.225 RESID 63 (F): H 8.514 8.514 8.339 0.175 RESID 64 (T): N 120.318 120.318 118.380 1.938 RESID 64 (T): HA 5.617 5.617 4.902 0.715 RESID 64 (T): C 175.240 175.240 174.628 0.612 RESID 64 (T): CA 60.409 60.409 61.464 -1.055 RESID 64 (T): CB 71.213 71.213 70.478 0.735 RESID 64 (T): H 9.743 9.743 8.655 1.088 RESID 65 (I): N 127.640 127.640 127.336 0.304 RESID 65 (I): HA 4.089 4.089 3.844 0.245 RESID 65 (I): C 176.477 176.477 177.420 -0.943 RESID 65 (I): CA 59.299 59.299 61.597 -2.299 RESID 65 (I): CB 35.445 35.445 36.460 -1.015 RESID 65 (I): H 8.961 8.961 8.967 -0.006 RESID 66 (D): N 117.361 117.361 123.886 -6.525 RESID 66 (D): HA 4.080 4.080 4.225 -0.145 RESID 66 (D): C 174.730 174.730 174.304 0.426 RESID 66 (D): CA 57.150 57.150 56.071 1.079 RESID 66 (D): CB 38.442 38.442 40.630 -2.188 RESID 66 (D): H 9.264 9.264 9.268 -0.004 RESID 67 (K): N 121.171 121.171 119.000 2.171 RESID 67 (K): HA 4.805 4.805 4.640 0.165 RESID 67 (K): C 175.115 175.115 174.689 0.426 RESID 67 (K): CA 53.900 53.900 54.385 -0.485 RESID 67 (K): CB 34.256 34.256 35.635 -1.379 RESID 67 (K): H 8.185 8.185 7.729 0.456 RESID 68 (E): N 130.373 130.373 124.067 6.306 RESID 68 (E): HA 4.194 4.194 4.567 -0.373 RESID 68 (E): C 175.449 175.449 175.576 -0.127 RESID 68 (E): CA 58.343 58.343 56.625 1.718 RESID 68 (E): H 8.879 8.879 8.659 0.220 RESID 69 (A): N 130.113 130.113 125.353 4.760 RESID 69 (A): HA 4.924 4.924 4.641 0.283 RESID 69 (A): C 175.797 175.797 175.569 0.228 RESID 69 (A): CA 50.151 50.151 50.616 -0.465 RESID 69 (A): CB 22.239 22.239 22.792 -0.553 RESID 69 (A): H 8.864 8.864 8.816 0.048 RESID 70 (D): N 120.889 120.889 123.041 -2.152 RESID 70 (D): HA 4.852 4.852 4.840 0.012 RESID 70 (D): C 175.541 175.541 175.220 0.321 RESID 70 (D): CA 54.211 54.211 54.635 -0.423 RESID 70 (D): CB 41.052 41.052 41.020 0.032 RESID 70 (D): H 8.319 8.319 8.698 -0.379 RESID 71 (M): N 125.005 125.005 122.386 2.619 RESID 71 (M): HA 4.743 4.743 4.908 -0.165 RESID 71 (M): C 174.047 174.047 173.709 0.338 RESID 71 (M): CA 54.265 54.265 53.955 0.310 RESID 71 (M): CB 39.844 39.844 36.957 2.887 RESID 71 (M): H 8.796 8.796 8.595 0.201 RESID 72 (E): N 118.909 118.909 119.897 -0.988 RESID 72 (E): HA 5.613 5.613 5.535 0.078 RESID 72 (E): C 176.109 176.109 175.312 0.797 RESID 72 (E): CA 53.790 53.790 54.930 -1.140 RESID 72 (E): CB 33.986 33.986 33.511 0.475 RESID 72 (E): H 9.225 9.225 8.814 0.411 RESID 73 (T): N 109.667 109.667 116.181 -6.514 RESID 73 (T): HA 4.538 4.538 4.753 -0.215 RESID 73 (T): C 176.660 176.660 176.020 0.640 RESID 73 (T): CA 59.666 59.666 60.318 -0.652 RESID 73 (T): CB 69.710 69.710 70.541 -0.831 RESID 73 (T): H 8.904 8.904 8.513 0.391 RESID 74 (M): N 117.519 117.519 119.307 -1.788 RESID 74 (M): HA 4.776 4.776 4.332 0.444 RESID 74 (M): C 176.641 176.641 177.215 -0.574 RESID 74 (M): CA 58.631 58.631 58.077 0.555 RESID 74 (M): H 8.206 8.206 8.553 -0.347 RESID 75 (G): N 103.810 103.810 103.699 0.111 RESID 75 (G): C 173.956 173.956 174.950 -0.994 RESID 75 (G): CA 43.728 43.728 44.645 -0.917 RESID 75 (G): H 8.067 8.067 7.581 0.486 RESID 76 (G): N 108.498 108.498 109.265 -0.767 RESID 76 (G): C 173.267 173.267 173.958 -0.691 RESID 76 (G): CA 44.563 44.563 44.722 -0.159 RESID 76 (G): H 7.702 7.702 7.676 0.026 RESID 77 (R): N 121.161 121.161 120.029 1.132 RESID 77 (R): HA 4.348 4.348 4.600 -0.252 RESID 77 (R): C 176.083 176.083 175.412 0.671 RESID 77 (R): CA 55.350 55.350 54.448 0.902 RESID 77 (R): CB 30.904 30.904 32.155 -1.251 RESID 77 (R): H 7.328 7.328 7.666 -0.338 RESID 78 (K): N 126.790 126.790 125.573 1.217 RESID 78 (K): HA 5.147 5.147 4.719 0.428 RESID 78 (K): C 176.961 176.961 176.116 0.845 RESID 78 (K): CA 55.487 55.487 55.756 -0.269 RESID 78 (K): CB 32.769 32.769 32.467 0.302 RESID 78 (K): H 8.771 8.771 8.754 0.017 RESID 79 (F): N 119.480 119.480 122.107 -2.627 RESID 79 (F): HA 4.898 4.898 4.984 -0.086 RESID 79 (F): C 171.587 171.587 173.277 -1.690 RESID 79 (F): CA 55.817 55.817 56.602 -0.785 RESID 79 (F): CB 40.702 40.702 41.078 -0.376 RESID 79 (F): H 8.794 8.794 8.437 0.357 RESID 80 (K): N 119.760 119.760 119.332 0.428 RESID 80 (K): HA 5.460 5.460 5.337 0.123 RESID 80 (K): C 176.538 176.538 175.361 1.177 RESID 80 (K): CA 53.988 53.988 55.338 -1.350 RESID 80 (K): CB 35.754 35.754 36.210 -0.456 RESID 80 (K): H 8.414 8.414 8.449 -0.035 RESID 81 (A): N 121.171 121.171 125.861 -4.690 RESID 81 (A): HA 4.738 4.738 4.609 0.129 RESID 81 (A): C 175.290 175.290 174.998 0.292 RESID 81 (A): CA 51.262 51.262 51.133 0.129 RESID 81 (A): CB 22.568 22.568 22.076 0.492 RESID 81 (A): H 8.525 8.525 8.757 -0.232 RESID 82 (T): N 117.970 117.970 116.596 1.374 RESID 82 (T): HA 4.292 4.292 4.682 -0.390 RESID 82 (T): C 172.556 172.556 173.700 -1.144 RESID 82 (T): CA 61.640 61.640 61.725 -0.085 RESID 82 (T): CB 68.485 68.485 69.257 -0.772 RESID 82 (T): H 8.448 8.448 8.430 0.018 RESID 83 (V): N 131.564 131.564 125.574 5.990 RESID 83 (V): HA 3.784 3.784 4.611 -0.827 RESID 83 (V): C 174.167 174.167 174.874 -0.707 RESID 83 (V): CA 62.059 62.059 60.456 1.603 RESID 83 (V): CB 31.076 31.076 33.341 -2.265 RESID 83 (V): H 9.722 9.722 7.898 1.824 RESID 84 (K): N 125.930 125.930 122.590 3.340 RESID 84 (K): HA 4.851 4.851 4.796 0.055 RESID 84 (K): C 175.025 175.025 174.607 0.418 RESID 84 (K): CA 54.213 54.213 54.376 -0.162 RESID 84 (K): CB 35.076 35.076 35.936 -0.860 RESID 84 (K): H 8.541 8.541 9.045 -0.504 RESID 85 (M): N 119.366 119.366 119.865 -0.499 RESID 85 (M): HA 5.517 5.517 5.130 0.387 RESID 85 (M): C 175.698 175.698 175.488 0.210 RESID 85 (M): CA 54.256 54.256 54.455 -0.199 RESID 85 (M): CB 35.406 35.406 36.775 -1.369 RESID 85 (M): H 8.992 8.992 8.646 0.346 RESID 86 (E): N 125.741 125.741 124.681 1.060 RESID 86 (E): HA 4.654 4.654 4.504 0.150 RESID 86 (E): C 177.223 177.223 176.513 0.710 RESID 86 (E): CA 54.213 54.213 55.509 -1.296 RESID 86 (E): CB 31.578 31.578 28.740 2.838 RESID 86 (E): H 9.063 9.063 9.168 -0.105 RESID 87 (G): N 117.720 117.720 112.235 5.485 RESID 87 (G): C 175.275 175.275 174.995 0.280 RESID 87 (G): CA 46.902 46.902 44.857 2.045 RESID 87 (G): H 9.300 9.300 8.854 0.446 RESID 88 (G): N 109.070 109.070 105.437 3.633 RESID 88 (G): C 172.863 172.863 173.127 -0.264 RESID 88 (G): CA 44.853 44.853 45.183 -0.330 RESID 88 (G): H 8.739 8.739 8.618 0.121 RESID 89 (K): N 120.150 120.150 118.684 1.466 RESID 89 (K): HA 5.113 5.113 5.205 -0.092 RESID 89 (K): C 175.487 175.487 175.743 -0.256 RESID 89 (K): CA 54.363 54.363 54.584 -0.221 RESID 89 (K): CB 33.753 33.753 34.319 -0.566 RESID 89 (K): H 7.853 7.853 7.713 0.140 RESID 90 (I): N 124.537 124.537 126.521 -1.984 RESID 90 (I): HA 4.489 4.489 4.340 0.149 RESID 90 (I): C 175.679 175.679 174.825 0.854 RESID 90 (I): CA 60.930 60.930 61.720 -0.790 RESID 90 (I): CB 38.367 38.367 37.537 0.830 RESID 90 (I): H 9.081 9.081 8.646 0.435 RESID 91 (V): N 124.871 124.871 128.647 -3.776 RESID 91 (V): HA 4.591 4.591 5.298 -0.707 RESID 91 (V): C 173.890 173.890 173.156 0.734 RESID 91 (V): CA 60.743 60.743 59.158 1.585 RESID 91 (V): CB 35.279 35.279 36.504 -1.225 RESID 91 (V): H 8.786 8.786 8.859 -0.073 RESID 92 (A): N 129.590 129.590 130.392 -0.802 RESID 92 (A): HA 4.563 4.563 4.657 -0.094 RESID 92 (A): C 173.855 173.855 174.994 -1.139 RESID 92 (A): CA 49.864 49.864 49.705 0.160 RESID 92 (A): CB 21.948 21.948 22.173 -0.225 RESID 92 (A): H 9.228 9.228 9.001 0.227 RESID 93 (D): N 121.654 121.654 123.485 -1.831 RESID 93 (D): HA 5.342 5.342 4.720 0.622 RESID 93 (D): C 173.521 173.521 174.578 -1.057 RESID 93 (D): CA 53.658 53.658 53.828 -0.170 RESID 93 (D): CB 44.462 44.462 42.130 2.332 RESID 93 (D): H 8.326 8.326 7.670 0.656 RESID 94 (F): N 122.296 122.296 123.605 -1.309 RESID 94 (F): HA 5.024 5.024 4.851 0.173 RESID 94 (F): CA 53.952 53.952 55.442 -1.490 RESID 94 (F): CB 38.958 38.958 42.526 -3.568 RESID 94 (F): H 8.776 8.776 8.010 0.766 RESID 95 (P): HA 4.396 4.396 4.431 -0.035 RESID 95 (P): C 177.375 177.375 176.961 0.414 RESID 95 (P): CA 64.386 64.386 63.875 0.511 RESID 95 (P): CB 30.432 30.432 31.050 -0.618 RESID 96 (N): N 120.924 120.924 118.989 1.935 RESID 96 (N): HA 4.619 4.619 4.302 0.317 RESID 96 (N): C 174.189 174.189 173.264 0.925 RESID 96 (N): CA 53.442 53.442 54.416 -0.974 RESID 96 (N): CB 38.069 38.069 38.237 -0.168 RESID 96 (N): H 9.183 9.183 9.008 0.175 RESID 97 (Y): N 120.943 120.943 119.300 1.643 RESID 97 (Y): HA 4.804 4.804 5.762 -0.958 RESID 97 (Y): C 172.713 172.713 173.718 -1.005 RESID 97 (Y): CA 59.314 59.314 56.937 2.377 RESID 97 (Y): CB 40.512 40.512 41.283 -0.771 RESID 97 (Y): H 8.066 8.066 7.618 0.448 RESID 98 (H): N 128.370 128.370 128.068 0.302 RESID 98 (H): HA 5.466 5.466 5.246 0.220 RESID 98 (H): C 172.821 172.821 173.649 -0.828 RESID 98 (H): CA 54.311 54.311 55.008 -0.697 RESID 98 (H): CB 31.053 31.053 32.083 -1.030 RESID 98 (H): H 8.786 8.786 8.864 -0.078 RESID 99 (H): N 130.146 130.146 129.090 1.056 RESID 99 (H): HA 5.689 5.689 5.790 -0.101 RESID 99 (H): C 173.405 173.405 174.321 -0.916 RESID 99 (H): CA 55.101 55.101 54.044 1.057 RESID 99 (H): CB 34.888 34.888 32.142 2.746 RESID 99 (H): H 8.963 8.963 8.465 0.498 RESID 100 (T): N 117.843 117.843 120.250 -2.407 RESID 100 (T): HA 5.597 5.597 5.531 0.066 RESID 100 (T): C 172.563 172.563 172.824 -0.261 RESID 100 (T): CA 57.863 57.863 59.748 -1.885 RESID 100 (T): CB 71.830 71.830 71.356 0.474 RESID 100 (T): H 8.871 8.871 8.923 -0.052 RESID 101 (A): N 121.591 121.591 127.083 -5.492 RESID 101 (A): HA 5.318 5.318 5.286 0.032 RESID 101 (A): C 175.540 175.540 175.311 0.229 RESID 101 (A): CA 50.320 50.320 50.246 0.074 RESID 101 (A): CB 22.819 22.819 21.705 1.114 RESID 101 (A): H 8.825 8.825 9.158 -0.333 RESID 102 (E): N 118.491 118.491 120.915 -2.424 RESID 102 (E): HA 5.194 5.194 5.056 0.138 RESID 102 (E): C 172.497 172.497 174.294 -1.797 RESID 102 (E): CA 53.879 53.879 54.293 -0.414 RESID 102 (E): H 8.785 8.785 8.305 0.480 RESID 103 (I): N 121.813 121.813 120.726 1.087 RESID 103 (I): HA 5.129 5.129 5.049 0.080 RESID 103 (I): C 177.119 177.119 175.795 1.324 RESID 103 (I): CA 56.631 56.631 59.196 -2.565 RESID 103 (I): CB 34.564 34.564 37.136 -2.572 RESID 103 (I): H 8.442 8.442 8.617 -0.175 RESID 104 (S): N 122.295 122.295 124.010 -1.715 RESID 104 (S): HA 4.783 4.783 4.615 0.168 RESID 104 (S): CA 55.521 55.521 57.618 -2.097 RESID 104 (S): CB 63.426 63.426 63.771 -0.345 RESID 104 (S): H 9.119 9.119 8.990 0.129 RESID 105 (G): C 175.730 175.730 175.031 0.699 RESID 105 (G): CA 46.925 46.925 44.744 2.181 RESID 106 (G): N 105.123 105.123 105.306 -0.183 RESID 106 (G): C 173.229 173.229 173.745 -0.516 RESID 106 (G): CA 44.771 44.771 45.105 -0.334 RESID 106 (G): H 8.476 8.476 8.259 0.217 RESID 107 (K): N 119.187 119.187 117.724 1.463 RESID 107 (K): HA 4.856 4.856 4.780 0.076 RESID 107 (K): C 174.072 174.072 174.368 -0.296 RESID 107 (K): CA 54.240 54.240 54.484 -0.244 RESID 107 (K): CB 34.508 34.508 35.393 -0.885 RESID 107 (K): H 7.639 7.639 7.325 0.314 RESID 108 (L): N 122.725 122.725 126.268 -3.543 RESID 108 (L): HA 4.793 4.793 5.064 -0.271 RESID 108 (L): C 174.906 174.906 174.716 0.190 RESID 108 (L): CA 54.275 54.275 53.593 0.682 RESID 108 (L): CB 42.801 42.801 42.279 0.522 RESID 108 (L): H 8.481 8.481 8.665 -0.184 RESID 109 (V): N 130.844 130.844 128.281 2.563 RESID 109 (V): HA 4.953 4.953 4.800 0.153 RESID 109 (V): C 176.004 176.004 174.300 1.704 RESID 109 (V): CA 61.541 61.541 59.475 2.066 RESID 109 (V): CB 32.721 32.721 33.495 -0.774 RESID 109 (V): H 9.391 9.391 8.683 0.708 RESID 110 (E): N 130.618 130.618 129.961 0.657 RESID 110 (E): HA 5.393 5.393 5.237 0.156 RESID 110 (E): C 175.537 175.537 175.398 0.139 RESID 110 (E): CA 53.476 53.476 54.895 -1.419 RESID 110 (E): H 9.386 9.386 8.174 1.212 RESID 111 (I): N 126.952 126.952 126.496 0.456 RESID 111 (I): HA 4.910 4.910 4.779 0.131 RESID 111 (I): C 175.156 175.156 174.833 0.323 RESID 111 (I): CA 59.562 59.562 59.840 -0.278 RESID 111 (I): CB 39.029 39.029 40.578 -1.549 RESID 111 (I): H 8.912 8.912 9.101 -0.189 RESID 112 (S): N 125.389 125.389 124.368 1.021 RESID 112 (S): HA 5.524 5.524 5.350 0.174 RESID 112 (S): C 172.120 172.120 173.572 -1.452 RESID 112 (S): CA 55.756 55.756 56.112 -0.356 RESID 112 (S): CB 64.025 64.025 64.189 -0.164 RESID 112 (S): H 9.495 9.495 9.039 0.456 RESID 113 (T): N 119.329 119.329 124.064 -4.735 RESID 113 (T): HA 5.633 5.633 5.233 0.400 RESID 113 (T): C 174.911 174.911 174.223 0.688 RESID 113 (T): CA 60.362 60.362 61.315 -0.953 RESID 113 (T): CB 70.377 70.377 69.791 0.586 RESID 113 (T): H 9.274 9.274 8.965 0.309 RESID 114 (S): N 121.027 121.027 122.611 -1.584 RESID 114 (S): HA 4.479 4.479 5.393 -0.914 RESID 114 (S): C 174.507 174.507 174.206 0.301 RESID 114 (S): CA 57.423 57.423 57.446 -0.023 RESID 114 (S): CB 64.798 64.798 65.024 -0.226 RESID 114 (S): H 8.657 8.657 8.803 -0.147 RESID 115 (S): N 122.405 122.405 121.920 0.485 RESID 115 (S): HA 4.092 4.092 4.140 -0.048 RESID 115 (S): C 174.387 174.387 174.616 -0.229 RESID 115 (S): CA 58.417 58.417 59.624 -1.208 RESID 115 (S): CB 61.860 61.860 61.664 0.196 RESID 115 (S): H 9.265 9.265 8.885 0.380 RESID 116 (G): N 103.741 103.741 103.774 -0.033 RESID 116 (G): C 173.618 173.618 174.176 -0.558 RESID 116 (G): CA 44.584 44.584 44.698 -0.114 RESID 116 (G): H 8.730 8.730 8.340 0.390 RESID 117 (V): N 123.819 123.819 123.987 -0.168 RESID 117 (V): HA 4.242 4.242 4.032 0.210 RESID 117 (V): C 173.712 173.712 175.131 -1.419 RESID 117 (V): CA 61.946 61.946 62.809 -0.864 RESID 117 (V): CB 32.244 32.244 32.437 -0.193 RESID 117 (V): H 8.177 8.177 7.703 0.474 RESID 118 (V): N 127.074 127.074 128.359 -1.285 RESID 118 (V): HA 4.519 4.519 4.189 0.330 RESID 118 (V): C 174.793 174.793 174.948 -0.155 RESID 118 (V): CA 61.227 61.227 61.526 -0.299 RESID 118 (V): CB 32.503 32.503 31.872 0.631 RESID 118 (V): H 8.441 8.441 8.588 -0.147 RESID 119 (Y): N 131.178 131.178 131.227 -0.049 RESID 119 (Y): HA 5.095 5.095 4.808 0.287 RESID 119 (Y): C 173.029 173.029 173.608 -0.579 RESID 119 (Y): CA 54.862 54.862 56.096 -1.234 RESID 119 (Y): CB 40.213 40.213 39.665 0.548 RESID 119 (Y): H 9.315 9.315 9.076 0.239 RESID 120 (K): N 126.654 126.654 128.148 -1.494 RESID 120 (K): HA 4.922 4.922 4.906 0.016 RESID 120 (K): C 173.813 173.813 174.470 -0.657 RESID 120 (K): CA 53.685 53.685 54.238 -0.553 RESID 120 (K): CB 36.014 36.014 35.842 0.172 RESID 120 (K): H 7.342 7.342 8.417 -1.075 RESID 121 (R): N 124.124 124.124 121.970 2.154 RESID 121 (R): HA 4.798 4.798 4.651 0.147 RESID 121 (R): C 174.874 174.874 174.900 -0.026 RESID 121 (R): CB 34.257 34.257 32.303 1.954 RESID 121 (R): H 9.087 9.087 8.260 0.827 RESID 122 (T): N 122.859 122.859 122.289 0.570 RESID 122 (T): HA 5.224 5.224 4.665 0.559 RESID 122 (T): C 174.321 174.321 173.872 0.449 RESID 122 (T): CA 62.177 62.177 62.569 -0.392 RESID 122 (T): CB 69.459 69.459 69.994 -0.535 RESID 122 (T): H 9.358 9.358 8.082 1.276 RESID 123 (S): N 123.389 123.389 121.085 2.304 RESID 123 (S): HA 5.196 5.196 5.368 -0.172 RESID 123 (S): C 172.464 172.464 173.474 -1.010 RESID 123 (S): CA 57.571 57.571 56.911 0.660 RESID 123 (S): CB 65.697 65.697 66.138 -0.441 RESID 123 (S): H 9.749 9.749 8.801 0.948 RESID 124 (K): N 125.058 125.058 123.302 1.756 RESID 124 (K): HA 4.681 4.681 4.487 0.194 RESID 124 (K): C 175.141 175.141 175.349 -0.208 RESID 124 (K): CA 54.444 54.444 56.062 -1.619 RESID 124 (K): CB 33.492 33.492 33.997 -0.505 RESID 124 (K): H 8.808 8.808 8.490 0.318 RESID 125 (K): N 126.114 126.114 123.059 3.055 RESID 125 (K): HA 4.367 4.367 4.543 -0.176 RESID 125 (K): C 176.828 176.828 175.872 0.956 RESID 125 (K): CA 56.752 56.752 55.487 1.265 RESID 125 (K): CB 32.912 32.912 32.529 0.383 RESID 125 (K): H 9.215 9.215 8.457 0.758 RESID 126 (I): N 125.207 125.207 122.148 3.059 RESID 126 (I): HA 4.302 4.302 4.484 -0.182 RESID 126 (I): C 175.240 175.240 173.988 1.252 RESID 126 (I): CA 60.067 60.067 59.509 0.558 RESID 126 (I): CB 38.611 38.611 41.682 -3.071 RESID 126 (I): H 8.777 8.777 8.665 0.112 N HA C CA CB H RESID 3 (T): 2.942 -0.408 -1.317 -0.571 -0.069 -0.187 RESID 4 (G): 1.333 ----- -2.673 -0.175 ----- 0.406 RESID 5 (K): -0.288 -0.029 -0.425 -0.032 -0.204 -0.393 RESID 6 (Y): -0.350 -0.192 -0.878 -0.980 -0.856 0.660 RESID 7 (E): 1.160 -0.088 -0.757 0.175 -0.583 0.887 RESID 8 (F): 3.159 0.276 -2.529 -0.858 1.351 -0.881 RESID 9 (E): 0.766 -0.349 -1.209 -0.135 1.107 0.736 RESID 10 (S): -1.937 -0.601 -0.887 0.680 -0.771 -0.382 RESID 11 (D): 0.748 0.349 0.628 -2.062 ----- 0.164 RESID 12 (E): -4.254 0.158 -0.041 ----- 0.232 -0.313 RESID 13 (N): -2.760 0.233 0.143 -1.321 0.348 0.061 RESID 14 (Y): -2.561 -0.212 0.012 -0.466 0.320 0.796 RESID 15 (D): -3.410 -0.308 0.092 -1.182 0.218 -0.829 RESID 16 (D): -2.073 0.000 0.691 -1.630 -1.080 0.259 RESID 17 (F): -0.846 -0.028 -0.014 0.684 0.802 0.032 RESID 18 (V): -6.924 0.273 0.717 -1.933 -1.595 -0.067 RESID 19 (K): 1.370 0.015 0.816 0.249 0.005 -0.745 RESID 20 (K): 1.342 -0.062 0.378 -1.025 -1.885 0.333 RESID 21 (I): -2.959 0.157 0.266 -0.140 -1.260 -0.060 RESID 22 (G): 0.181 ----- 0.163 0.865 ----- -0.052 RESID 23 (L): -1.876 -0.271 ----- -0.015 -0.743 -0.593 RESID 24 (P): ----- -0.003 0.420 -0.420 -0.428 ----- RESID 25 (A): -4.760 -0.063 0.119 -0.143 -0.207 0.019 RESID 26 (D): -2.660 0.025 0.713 -1.606 -2.116 0.179 RESID 27 (K): 4.164 -0.168 -0.917 0.969 -1.194 -0.180 RESID 28 (I): -2.227 -0.225 1.637 -0.706 -1.009 -0.582 RESID 29 (E): -0.867 0.148 0.261 -0.683 -1.077 -0.596 RESID 30 (M): -0.235 -0.346 0.683 2.062 0.046 0.068 RESID 31 (G): -3.079 ----- -1.150 0.535 ----- -0.523 RESID 32 (R): 1.767 -1.204 0.707 1.629 -1.587 -0.601 RESID 33 (N): 11.598 0.185 -0.292 -0.486 -0.904 0.577 RESID 34 (C): -1.085 -0.334 0.678 -1.184 -2.005 -0.003 RESID 35 (K): 9.677 -0.153 0.174 -0.131 -2.757 0.513 RESID 36 (I): -0.716 -0.827 1.348 2.416 -0.249 -0.481 RESID 37 (V): 0.705 0.193 -0.850 -0.749 0.886 -0.666 RESID 38 (T): 1.995 0.237 -0.018 0.153 1.509 -0.041 RESID 39 (E): -2.078 0.545 -0.477 -1.557 1.878 0.675 RESID 40 (V): -1.926 -0.315 0.831 -1.044 0.678 0.328 RESID 41 (V): -0.693 -0.293 -0.673 2.040 -0.232 0.757 RESID 42 (Q): 2.693 0.361 -0.549 -3.084 0.273 -0.407 RESID 43 (N): -1.723 -0.024 0.194 -1.474 -0.274 0.751 RESID 44 (G): 3.063 ----- -1.442 0.271 ----- 0.612 RESID 45 (N): 1.841 0.182 0.973 -0.106 -1.497 0.578 RESID 46 (D): 0.188 0.109 0.536 0.820 -0.608 0.424 RESID 47 (F): -4.522 -0.169 1.700 0.863 1.738 0.794 RESID 48 (T): 1.107 0.042 -1.406 1.642 0.694 0.439 RESID 49 (W): 4.197 0.035 1.184 0.951 0.347 0.358 RESID 50 (T): 8.311 1.218 -0.016 -0.896 1.552 1.243 RESID 51 (Q): -2.780 -0.140 0.332 1.697 -1.524 0.177 RESID 52 (H): -2.827 0.179 0.622 -0.979 -2.032 0.397 RESID 53 (F): 4.550 -0.368 ----- 2.211 -1.223 -0.081 RESID 54 (P): ----- -0.095 0.844 0.227 -0.278 ----- RESID 55 (G): 0.379 ----- 0.947 0.091 ----- 0.337 RESID 56 (G): 0.246 ----- 1.123 -0.302 ----- 0.768 RESID 57 (R): 5.310 -0.080 1.147 0.121 0.758 -0.002 RESID 58 (T): 5.668 0.629 -0.668 0.908 -0.673 0.502 RESID 59 (T): 2.910 -0.122 -0.036 0.194 -0.063 0.153 RESID 60 (T): 0.331 -0.194 -1.211 -0.155 -0.041 0.346 RESID 61 (N): -2.727 0.277 -0.300 -0.493 1.505 -0.429 RESID 62 (S): -0.510 0.634 -0.879 -0.248 0.873 0.165 RESID 63 (F): -1.638 -0.005 -1.004 -0.534 -2.225 0.175 RESID 64 (T): 1.938 0.715 0.612 -1.055 0.735 1.088 RESID 65 (I): 0.304 0.245 -0.943 -2.299 -1.015 -0.006 RESID 66 (D): -6.525 -0.145 0.426 1.079 -2.188 -0.004 RESID 67 (K): 2.171 0.165 0.426 -0.485 -1.379 0.456 RESID 68 (E): 6.306 -0.373 -0.127 1.718 ----- 0.220 RESID 69 (A): 4.760 0.283 0.228 -0.465 -0.553 0.048 RESID 70 (D): -2.152 0.012 0.321 -0.423 0.032 -0.379 RESID 71 (M): 2.619 -0.165 0.338 0.310 2.887 0.201 RESID 72 (E): -0.988 0.078 0.797 -1.140 0.475 0.411 RESID 73 (T): -6.514 -0.215 0.640 -0.652 -0.831 0.391 RESID 74 (M): -1.788 0.444 -0.574 0.555 ----- -0.347 RESID 75 (G): 0.111 ----- -0.994 -0.917 ----- 0.486 RESID 76 (G): -0.767 ----- -0.691 -0.159 ----- 0.026 RESID 77 (R): 1.132 -0.252 0.671 0.902 -1.251 -0.338 RESID 78 (K): 1.217 0.428 0.845 -0.269 0.302 0.017 RESID 79 (F): -2.627 -0.086 -1.690 -0.785 -0.376 0.357 RESID 80 (K): 0.428 0.123 1.177 -1.350 -0.456 -0.035 RESID 81 (A): -4.690 0.129 0.292 0.129 0.492 -0.232 RESID 82 (T): 1.374 -0.390 -1.144 -0.085 -0.772 0.018 RESID 83 (V): 5.990 -0.827 -0.707 1.603 -2.265 1.824 RESID 84 (K): 3.340 0.055 0.418 -0.162 -0.860 -0.504 RESID 85 (M): -0.499 0.387 0.210 -0.199 -1.369 0.346 RESID 86 (E): 1.060 0.150 0.710 -1.296 2.838 -0.105 RESID 87 (G): 5.485 ----- 0.280 2.045 ----- 0.446 RESID 88 (G): 3.633 ----- -0.264 -0.330 ----- 0.121 RESID 89 (K): 1.466 -0.092 -0.256 -0.221 -0.566 0.140 RESID 90 (I): -1.984 0.149 0.854 -0.790 0.830 0.435 RESID 91 (V): -3.776 -0.707 0.734 1.585 -1.225 -0.073 RESID 92 (A): -0.802 -0.094 -1.139 0.160 -0.225 0.227 RESID 93 (D): -1.831 0.622 -1.057 -0.170 2.332 0.656 RESID 94 (F): -1.309 0.173 ----- -1.490 -3.568 0.766 RESID 95 (P): ----- -0.035 0.414 0.511 -0.618 ----- RESID 96 (N): 1.935 0.317 0.925 -0.974 -0.168 0.175 RESID 97 (Y): 1.643 -0.958 -1.005 2.377 -0.771 0.448 RESID 98 (H): 0.302 0.220 -0.828 -0.697 -1.030 -0.078 RESID 99 (H): 1.056 -0.101 -0.916 1.057 2.746 0.498 RESID 100 (T): -2.407 0.066 -0.261 -1.885 0.474 -0.052 RESID 101 (A): -5.492 0.032 0.229 0.074 1.114 -0.333 RESID 102 (E): -2.424 0.138 -1.797 -0.414 ----- 0.480 RESID 103 (I): 1.087 0.080 1.324 -2.565 -2.572 -0.175 RESID 104 (S): -1.715 0.168 ----- -2.097 -0.345 0.129 RESID 105 (G): ----- ----- 0.699 2.181 ----- ----- RESID 106 (G): -0.183 ----- -0.516 -0.334 ----- 0.217 RESID 107 (K): 1.463 0.076 -0.296 -0.244 -0.885 0.314 RESID 108 (L): -3.543 -0.271 0.190 0.682 0.522 -0.184 RESID 109 (V): 2.563 0.153 1.704 2.066 -0.774 0.708 RESID 110 (E): 0.657 0.156 0.139 -1.419 ----- 1.212 RESID 111 (I): 0.456 0.131 0.323 -0.278 -1.549 -0.189 RESID 112 (S): 1.021 0.174 -1.452 -0.356 -0.164 0.456 RESID 113 (T): -4.735 0.400 0.688 -0.953 0.586 0.309 RESID 114 (S): -1.584 -0.914 0.301 -0.023 -0.226 -0.147 RESID 115 (S): 0.485 -0.048 -0.229 -1.208 0.196 0.380 RESID 116 (G): -0.033 ----- -0.558 -0.114 ----- 0.390 RESID 117 (V): -0.168 0.210 -1.419 -0.864 -0.193 0.474 RESID 118 (V): -1.285 0.330 -0.155 -0.299 0.631 -0.147 RESID 119 (Y): -0.049 0.287 -0.579 -1.234 0.548 0.239 RESID 120 (K): -1.494 0.016 -0.657 -0.553 0.172 -1.075 RESID 121 (R): 2.154 0.147 -0.026 ----- 1.954 0.827 RESID 122 (T): 0.570 0.559 0.449 -0.392 -0.535 1.276 RESID 123 (S): 2.304 -0.172 -1.010 0.660 -0.441 0.948 RESID 124 (K): 1.756 0.194 -0.208 -1.619 -0.505 0.318 RESID 125 (K): 3.055 -0.176 0.956 1.265 0.383 0.758 RESID 126 (I): 3.059 -0.182 1.252 0.558 -3.071 0.112 DATA CS_STAT_INFO N RMS: 3.116 ppm Count: 121 Average Difference: -0.163 +/- 3.124 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 138 Average Difference: -0.032 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 121 Average Difference: 0.019 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 123 Average Difference: 0.132 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 107 Average Difference: 0.257 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 121 Average Difference: -0.189 +/- 0.496 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 118.540 -4.119 RESID 2 (F): HA 4.205 4.205 4.898 -0.693 RESID 2 (F): C 177.675 177.675 176.802 0.873 RESID 2 (F): CA 59.748 59.748 58.533 1.215 RESID 2 (F): CB 41.014 41.014 39.785 1.229 RESID 2 (F): H 9.501 9.501 8.658 0.843 RESID 3 (T): N 118.304 118.304 115.967 2.337 RESID 3 (T): HA 4.021 4.021 4.444 -0.423 RESID 3 (T): C 173.811 173.811 174.853 -1.042 RESID 3 (T): CA 63.646 63.646 64.272 -0.626 RESID 3 (T): CB 69.230 69.230 69.114 0.116 RESID 3 (T): H 7.721 7.721 8.229 -0.508 RESID 4 (G): N 113.320 113.320 112.655 0.665 RESID 4 (G): C 169.382 169.382 172.024 -2.642 RESID 4 (G): CA 44.343 44.343 44.543 -0.200 RESID 4 (G): H 8.881 8.881 8.480 0.401 RESID 5 (K): N 120.330 120.330 120.349 -0.019 RESID 5 (K): HA 5.255 5.255 5.089 0.166 RESID 5 (K): C 174.306 174.306 174.722 -0.416 RESID 5 (K): CA 54.232 54.232 54.511 -0.279 RESID 5 (K): CB 35.137 35.137 35.043 0.094 RESID 5 (K): H 7.914 7.914 7.979 -0.065 RESID 6 (Y): N 122.260 122.260 122.565 -0.305 RESID 6 (Y): HA 5.617 5.617 5.853 -0.236 RESID 6 (Y): C 174.519 174.519 175.469 -0.950 RESID 6 (Y): CA 55.158 55.158 56.042 -0.884 RESID 6 (Y): CB 41.637 41.637 42.348 -0.711 RESID 6 (Y): H 9.736 9.736 9.054 0.682 RESID 7 (E): N 122.025 122.025 121.223 0.802 RESID 7 (E): HA 5.096 5.096 5.178 -0.082 RESID 7 (E): C 174.888 174.888 175.478 -0.590 RESID 7 (E): CA 53.988 53.988 53.876 0.112 RESID 7 (E): CB 33.716 33.716 34.479 -0.763 RESID 7 (E): H 9.461 9.461 8.758 0.703 RESID 8 (F): N 126.529 126.529 124.498 2.031 RESID 8 (F): HA 4.599 4.599 4.280 0.319 RESID 8 (F): C 172.999 172.999 174.767 -1.768 RESID 8 (F): CA 59.847 59.847 59.810 0.037 RESID 8 (F): CB 40.687 40.687 39.339 1.348 RESID 8 (F): H 7.986 7.986 8.514 -0.528 RESID 9 (E): N 129.046 129.046 127.686 1.360 RESID 9 (E): HA 4.306 4.306 4.193 0.113 RESID 9 (E): C 174.528 174.528 175.407 -0.879 RESID 9 (E): CA 56.545 56.545 56.399 0.146 RESID 9 (E): CB 32.798 32.798 32.252 0.546 RESID 9 (E): H 9.151 9.151 8.427 0.724 RESID 10 (S): N 111.041 111.041 114.194 -3.153 RESID 10 (S): HA 4.258 4.258 4.688 -0.430 RESID 10 (S): C 171.216 171.216 171.995 -0.779 RESID 10 (S): CA 57.930 57.930 57.614 0.316 RESID 10 (S): CB 64.720 64.720 66.471 -1.751 RESID 10 (S): H 7.612 7.612 8.036 -0.424 RESID 11 (D): N 118.058 118.058 121.421 -3.363 RESID 11 (D): HA 5.500 5.500 5.170 0.330 RESID 11 (D): C 174.845 174.845 174.971 -0.126 RESID 11 (D): CA 51.633 51.633 53.489 -1.855 RESID 11 (D): H 8.632 8.632 8.536 0.096 RESID 12 (E): N 117.523 117.523 121.779 -4.256 RESID 12 (E): HA 4.782 4.782 4.659 0.123 RESID 12 (E): C 175.293 175.293 175.485 -0.192 RESID 12 (E): CB 33.450 33.450 33.246 0.204 RESID 12 (E): H 8.562 8.562 9.084 -0.522 RESID 13 (N): N 118.877 118.877 121.647 -2.770 RESID 13 (N): HA 4.742 4.742 4.493 0.249 RESID 13 (N): C 175.303 175.303 175.328 -0.025 RESID 13 (N): CA 53.373 53.373 54.354 -0.981 RESID 13 (N): CB 37.207 37.207 37.898 -0.691 RESID 13 (N): H 9.110 9.110 9.113 -0.003 RESID 14 (Y): N 118.061 118.061 120.193 -2.132 RESID 14 (Y): HA 4.015 4.015 4.269 -0.254 RESID 14 (Y): C 176.581 176.581 176.632 -0.051 RESID 14 (Y): CA 62.797 62.797 62.874 -0.077 RESID 14 (Y): CB 38.998 38.998 38.656 0.342 RESID 14 (Y): H 8.731 8.731 8.439 0.292 RESID 15 (D): N 115.317 115.317 118.819 -3.502 RESID 15 (D): HA 4.112 4.112 4.392 -0.280 RESID 15 (D): C 178.333 178.333 178.330 0.003 RESID 15 (D): CA 57.819 57.819 59.171 -1.352 RESID 15 (D): CB 40.410 40.410 40.262 0.148 RESID 15 (D): H 8.316 8.316 8.997 -0.681 RESID 16 (D): N 117.774 117.774 119.393 -1.619 RESID 16 (D): HA 4.392 4.392 4.434 -0.042 RESID 16 (D): C 178.597 178.597 178.090 0.507 RESID 16 (D): CA 56.348 56.348 57.518 -1.170 RESID 16 (D): CB 39.883 39.883 41.022 -1.139 RESID 16 (D): H 8.449 8.449 8.484 -0.035 RESID 17 (F): N 120.363 120.363 120.659 -0.296 RESID 17 (F): HA 4.068 4.068 4.106 -0.038 RESID 17 (F): C 176.755 176.755 176.878 -0.123 RESID 17 (F): CA 61.840 61.840 61.398 0.442 RESID 17 (F): CB 39.794 39.794 39.175 0.619 RESID 17 (F): H 7.931 7.931 7.612 0.319 RESID 18 (V): N 110.180 110.180 117.409 -7.229 RESID 18 (V): HA 3.595 3.595 3.461 0.134 RESID 18 (V): C 178.434 178.434 177.735 0.699 RESID 18 (V): CA 64.697 64.697 66.661 -1.964 RESID 18 (V): CB 29.602 29.602 31.267 -1.665 RESID 18 (V): H 8.294 8.294 8.548 -0.254 RESID 19 (K): N 119.749 119.749 118.277 1.472 RESID 19 (K): HA 4.108 4.108 4.027 0.081 RESID 19 (K): C 179.796 179.796 178.820 0.976 RESID 19 (K): CA 58.320 58.320 58.474 -0.153 RESID 19 (K): CB 31.918 31.918 32.090 -0.172 RESID 19 (K): H 7.382 7.382 8.334 -0.952 RESID 20 (K): N 121.187 121.187 119.243 1.944 RESID 20 (K): HA 4.071 4.071 4.138 -0.067 RESID 20 (K): C 179.071 179.071 178.462 0.609 RESID 20 (K): CA 57.347 57.347 57.889 -0.542 RESID 20 (K): CB 30.633 30.633 32.177 -1.544 RESID 20 (K): H 7.718 7.718 7.137 0.581 RESID 21 (I): N 109.363 109.363 112.269 -2.906 RESID 21 (I): HA 4.212 4.212 3.968 0.244 RESID 21 (I): C 176.366 176.366 176.528 -0.162 RESID 21 (I): CA 61.610 61.610 61.558 0.052 RESID 21 (I): CB 36.968 36.968 37.788 -0.820 RESID 21 (I): H 7.591 7.591 7.643 -0.052 RESID 22 (G): N 107.961 107.961 108.802 -0.841 RESID 22 (G): C 174.877 174.877 174.729 0.148 RESID 22 (G): CA 45.510 45.510 45.196 0.314 RESID 22 (G): H 7.260 7.260 7.463 -0.203 RESID 23 (L): N 120.597 120.597 122.224 -1.627 RESID 23 (L): HA 4.207 4.207 4.473 -0.266 RESID 23 (L): CA 52.923 52.923 53.143 -0.220 RESID 23 (L): CB 42.241 42.241 42.815 -0.574 RESID 23 (L): H 7.314 7.314 7.841 -0.527 RESID 24 (P): HA 4.537 4.537 4.516 0.021 RESID 24 (P): C 177.702 177.702 177.339 0.363 RESID 24 (P): CA 61.891 61.891 62.333 -0.442 RESID 24 (P): CB 32.260 32.260 32.635 -0.375 RESID 25 (A): N 123.142 123.142 126.384 -3.242 RESID 25 (A): HA 3.935 3.935 3.995 -0.060 RESID 25 (A): C 179.461 179.461 179.556 -0.095 RESID 25 (A): CA 55.314 55.314 55.441 -0.127 RESID 25 (A): CB 18.220 18.220 18.474 -0.254 RESID 25 (A): H 8.738 8.738 8.682 0.056 RESID 26 (D): N 115.440 115.440 117.236 -1.796 RESID 26 (D): HA 4.379 4.379 4.402 -0.023 RESID 26 (D): C 179.291 179.291 178.601 0.690 RESID 26 (D): CA 56.015 56.015 57.366 -1.351 RESID 26 (D): CB 38.136 38.136 40.714 -2.578 RESID 26 (D): H 8.971 8.971 8.723 0.248 RESID 27 (K): N 122.292 122.292 118.460 3.832 RESID 27 (K): HA 4.160 4.160 4.289 -0.129 RESID 27 (K): C 177.758 177.758 179.044 -1.286 RESID 27 (K): CA 58.022 58.022 57.219 0.803 RESID 27 (K): CB 31.334 31.334 32.394 -1.060 RESID 27 (K): H 7.434 7.434 7.594 -0.160 RESID 28 (I): N 119.737 119.737 122.077 -2.340 RESID 28 (I): HA 3.586 3.586 3.915 -0.329 RESID 28 (I): C 180.386 180.386 178.024 2.362 RESID 28 (I): CA 65.027 65.027 65.456 -0.429 RESID 28 (I): CB 37.002 37.002 38.055 -1.053 RESID 28 (I): H 8.016 8.016 8.586 -0.570 RESID 29 (E): N 117.216 117.216 116.813 0.403 RESID 29 (E): HA 4.294 4.294 4.189 0.105 RESID 29 (E): C 179.024 179.024 178.771 0.253 RESID 29 (E): CA 58.139 58.139 58.485 -0.346 RESID 29 (E): CB 28.028 28.028 29.453 -1.425 RESID 29 (E): H 7.755 7.755 8.276 -0.521 RESID 30 (M): N 119.183 119.183 120.182 -0.999 RESID 30 (M): HA 4.194 4.194 4.460 -0.266 RESID 30 (M): C 177.683 177.683 177.047 0.636 RESID 30 (M): CA 58.150 58.150 56.414 1.736 RESID 30 (M): CB 33.162 33.162 33.074 0.088 RESID 30 (M): H 7.659 7.659 7.555 0.104 RESID 31 (G): N 102.603 102.603 105.104 -2.501 RESID 31 (G): C 172.264 172.264 173.176 -0.912 RESID 31 (G): CA 45.433 45.433 44.725 0.708 RESID 31 (G): H 7.839 7.839 8.487 -0.648 RESID 32 (R): N 121.453 121.453 119.237 2.216 RESID 32 (R): HA 3.072 3.072 3.953 -0.881 RESID 32 (R): C 175.932 175.932 174.847 1.085 RESID 32 (R): CA 56.894 56.894 55.161 1.733 RESID 32 (R): CB 29.004 29.004 30.968 -1.964 RESID 32 (R): H 6.954 6.954 7.534 -0.580 RESID 33 (N): N 127.905 127.905 116.529 11.376 RESID 33 (N): HA 4.066 4.066 4.159 -0.093 RESID 33 (N): C 173.939 173.939 174.558 -0.619 RESID 33 (N): CA 53.539 53.539 53.855 -0.316 RESID 33 (N): CB 37.017 37.017 36.827 0.190 RESID 33 (N): H 8.990 8.990 8.457 0.533 RESID 34 (C): N 116.649 116.649 117.820 -1.171 RESID 34 (C): HA 4.018 4.018 4.431 -0.413 RESID 34 (C): C 175.384 175.384 174.617 0.767 RESID 34 (C): CA 57.216 57.216 57.484 -0.268 RESID 34 (C): CB 27.200 27.200 29.676 -2.476 RESID 34 (C): H 7.443 7.443 7.523 -0.080 RESID 35 (K): N 130.727 130.727 122.472 8.255 RESID 35 (K): HA 4.296 4.296 4.508 -0.212 RESID 35 (K): C 175.272 175.272 174.853 0.419 RESID 35 (K): CA 55.577 55.577 55.512 0.065 RESID 35 (K): CB 29.487 29.487 31.415 -1.928 RESID 35 (K): H 8.691 8.691 8.271 0.420 RESID 36 (I): N 125.658 125.658 125.221 0.437 RESID 36 (I): HA 4.010 4.010 4.577 -0.567 RESID 36 (I): C 177.115 177.115 175.777 1.338 RESID 36 (I): CA 62.608 62.608 60.463 2.145 RESID 36 (I): CB 39.739 39.739 39.709 0.030 RESID 36 (I): H 7.658 7.658 7.934 -0.276 RESID 37 (V): N 130.730 130.730 127.642 3.088 RESID 37 (V): HA 5.105 5.105 5.107 -0.002 RESID 37 (V): C 175.295 175.295 176.035 -0.740 RESID 37 (V): CA 60.845 60.845 60.710 0.135 RESID 37 (V): CB 33.716 33.716 33.049 0.667 RESID 37 (V): H 7.909 7.909 8.678 -0.769 RESID 38 (T): N 127.066 127.066 124.455 2.611 RESID 38 (T): HA 5.405 5.405 5.452 -0.047 RESID 38 (T): C 174.035 174.035 174.047 -0.012 RESID 38 (T): CA 61.303 61.303 61.175 0.128 RESID 38 (T): CB 70.474 70.474 69.637 0.837 RESID 38 (T): H 9.393 9.393 9.304 0.089 RESID 39 (E): N 126.804 126.804 128.862 -2.058 RESID 39 (E): HA 5.216 5.216 4.740 0.476 RESID 39 (E): C 174.379 174.379 174.970 -0.591 RESID 39 (E): CA 54.232 54.232 55.597 -1.365 RESID 39 (E): CB 32.531 32.531 31.216 1.315 RESID 39 (E): H 9.728 9.728 8.744 0.984 RESID 40 (V): N 125.405 125.405 126.479 -1.074 RESID 40 (V): HA 4.859 4.859 5.393 -0.534 RESID 40 (V): C 176.139 176.139 175.223 0.916 RESID 40 (V): CA 60.091 60.091 60.496 -0.405 RESID 40 (V): CB 33.952 33.952 33.399 0.553 RESID 40 (V): H 9.326 9.326 8.945 0.381 RESID 41 (V): N 127.197 127.197 128.223 -1.026 RESID 41 (V): HA 4.144 4.144 4.374 -0.230 RESID 41 (V): C 173.604 173.604 174.279 -0.675 RESID 41 (V): CA 62.522 62.522 60.265 2.257 RESID 41 (V): CB 33.757 33.757 33.362 0.395 RESID 41 (V): H 8.811 8.811 8.688 0.123 RESID 42 (Q): N 130.317 130.317 127.026 3.291 RESID 42 (Q): HA 4.430 4.430 3.850 0.580 RESID 42 (Q): C 174.239 174.239 174.935 -0.696 RESID 42 (Q): CA 52.960 52.960 55.562 -2.602 RESID 42 (Q): CB 29.877 29.877 28.667 1.210 RESID 42 (Q): H 8.345 8.345 8.781 -0.436 RESID 43 (N): N 125.513 125.513 127.106 -1.593 RESID 43 (N): HA 4.826 4.826 4.797 0.029 RESID 43 (N): C 175.350 175.350 175.281 0.069 RESID 43 (N): CA 51.303 51.303 51.532 -0.229 RESID 43 (N): CB 39.051 39.051 37.389 1.662 RESID 43 (N): H 8.772 8.772 8.631 0.141 RESID 44 (G): N 115.694 115.694 112.079 3.615 RESID 44 (G): C 173.199 173.199 174.715 -1.516 RESID 44 (G): CA 46.964 46.964 46.923 0.041 RESID 44 (G): H 9.187 9.187 8.035 1.152 RESID 45 (N): N 125.520 125.520 123.840 1.680 RESID 45 (N): HA 4.991 4.991 4.895 0.096 RESID 45 (N): C 173.822 173.822 173.183 0.639 RESID 45 (N): CA 52.215 52.215 52.547 -0.332 RESID 45 (N): CB 38.700 38.700 40.041 -1.341 RESID 45 (N): H 8.854 8.854 8.332 0.522 RESID 46 (D): N 120.842 120.842 120.842 0.000 RESID 46 (D): HA 5.185 5.185 5.325 -0.140 RESID 46 (D): C 174.705 174.705 174.198 0.507 RESID 46 (D): CA 53.658 53.658 53.035 0.623 RESID 46 (D): CB 41.025 41.025 41.923 -0.898 RESID 46 (D): H 7.921 7.921 7.807 0.114 RESID 47 (F): N 121.470 121.470 125.170 -3.700 RESID 47 (F): HA 5.161 5.161 5.375 -0.214 RESID 47 (F): C 177.125 177.125 175.640 1.485 RESID 47 (F): CA 56.591 56.591 55.664 0.926 RESID 47 (F): CB 44.035 44.035 41.899 2.136 RESID 47 (F): H 9.263 9.263 8.624 0.639 RESID 48 (T): N 116.950 116.950 115.158 1.792 RESID 48 (T): HA 4.861 4.861 4.764 0.097 RESID 48 (T): C 172.499 172.499 173.960 -1.461 RESID 48 (T): CA 62.943 62.943 61.097 1.846 RESID 48 (T): CB 70.360 70.360 70.352 0.008 RESID 48 (T): H 8.831 8.831 8.540 0.291 RESID 49 (W): N 132.266 132.266 127.177 5.089 RESID 49 (W): HA 4.955 4.955 5.079 -0.124 RESID 49 (W): C 175.842 175.842 174.958 0.884 RESID 49 (W): CA 57.286 57.286 56.288 0.998 RESID 49 (W): CB 31.894 31.894 32.454 -0.560 RESID 49 (W): H 9.914 9.914 9.575 0.339 RESID 50 (T): N 131.707 131.707 123.727 7.980 RESID 50 (T): HA 5.928 5.928 4.919 1.009 RESID 50 (T): C 173.408 173.408 173.144 0.264 RESID 50 (T): CA 60.993 60.993 61.546 -0.553 RESID 50 (T): CB 70.957 70.957 70.175 0.782 RESID 50 (T): H 9.524 9.524 8.274 1.250 RESID 51 (Q): N 124.680 124.680 126.687 -2.007 RESID 51 (Q): HA 5.056 5.056 5.196 -0.140 RESID 51 (Q): C 175.328 175.328 174.773 0.555 RESID 51 (Q): CA 56.309 56.309 54.469 1.840 RESID 51 (Q): CB 29.046 29.046 30.430 -1.384 RESID 51 (Q): H 9.456 9.456 9.301 0.155 RESID 52 (H): N 122.268 122.268 124.474 -2.206 RESID 52 (H): HA 5.051 5.051 4.898 0.153 RESID 52 (H): C 174.819 174.819 174.149 0.670 RESID 52 (H): CA 54.039 54.039 55.006 -0.967 RESID 52 (H): CB 29.432 29.432 32.362 -2.930 RESID 52 (H): H 9.534 9.534 9.275 0.259 RESID 53 (F): N 129.837 129.837 124.020 5.817 RESID 53 (F): HA 4.584 4.584 4.983 -0.399 RESID 53 (F): CA 56.312 56.312 54.084 2.228 RESID 53 (F): CB 40.660 40.660 42.241 -1.581 RESID 53 (F): H 8.641 8.641 8.468 0.173 RESID 54 (P): HA 4.291 4.291 4.354 -0.063 RESID 54 (P): C 177.389 177.389 176.625 0.764 RESID 54 (P): CA 63.569 63.569 63.604 -0.035 RESID 54 (P): CB 30.471 30.471 30.857 -0.386 RESID 55 (G): N 113.867 113.867 112.981 0.886 RESID 55 (G): C 175.164 175.164 174.167 0.997 RESID 55 (G): CA 45.258 45.258 45.142 0.116 RESID 55 (G): H 8.926 8.926 8.563 0.363 RESID 56 (G): N 108.877 108.877 108.172 0.705 RESID 56 (G): C 174.054 174.054 172.886 1.168 RESID 56 (G): CA 44.534 44.534 44.568 -0.034 RESID 56 (G): H 8.426 8.426 7.899 0.527 RESID 57 (R): N 123.871 123.871 118.207 5.664 RESID 57 (R): HA 4.483 4.483 4.375 0.108 RESID 57 (R): C 176.728 176.728 175.615 1.113 RESID 57 (R): CA 56.217 56.217 56.102 0.115 RESID 57 (R): CB 31.388 31.388 30.403 0.985 RESID 57 (R): H 8.474 8.474 8.481 -0.007 RESID 58 (T): N 122.156 122.156 116.114 6.042 RESID 58 (T): HA 5.299 5.299 4.885 0.414 RESID 58 (T): C 174.092 174.092 174.611 -0.519 RESID 58 (T): CA 62.125 62.125 60.498 1.627 RESID 58 (T): CB 70.339 70.339 71.198 -0.859 RESID 58 (T): H 8.818 8.818 8.277 0.541 RESID 59 (T): N 127.287 127.287 120.412 6.875 RESID 59 (T): HA 4.505 4.505 4.691 -0.186 RESID 59 (T): C 172.626 172.626 172.859 -0.233 RESID 59 (T): CA 62.163 62.163 61.408 0.755 RESID 59 (T): CB 70.565 70.565 71.505 -0.940 RESID 59 (T): H 9.281 9.281 8.901 0.380 RESID 60 (T): N 123.658 123.658 120.853 2.805 RESID 60 (T): HA 5.105 5.105 5.136 -0.031 RESID 60 (T): C 172.453 172.453 173.543 -1.090 RESID 60 (T): CA 61.277 61.277 61.257 0.020 RESID 60 (T): CB 70.432 70.432 71.390 -0.958 RESID 60 (T): H 8.952 8.952 8.536 0.416 RESID 61 (N): N 124.292 124.292 124.577 -0.285 RESID 61 (N): HA 5.384 5.384 4.991 0.393 RESID 61 (N): C 173.609 173.609 173.662 -0.053 RESID 61 (N): CA 52.190 52.190 52.343 -0.153 RESID 61 (N): CB 43.987 43.987 42.128 1.859 RESID 61 (N): H 8.848 8.848 8.921 -0.073 RESID 62 (S): N 118.046 118.046 116.571 1.475 RESID 62 (S): HA 5.659 5.659 5.107 0.552 RESID 62 (S): C 172.545 172.545 173.221 -0.676 RESID 62 (S): CA 56.974 56.974 57.146 -0.172 RESID 62 (S): CB 64.719 64.719 64.448 0.271 RESID 62 (S): H 8.986 8.986 8.691 0.295 RESID 63 (F): N 118.769 118.769 121.255 -2.486 RESID 63 (F): HA 5.016 5.016 5.016 -0.000 RESID 63 (F): C 172.500 172.500 173.749 -1.249 RESID 63 (F): CA 55.793 55.793 56.226 -0.433 RESID 63 (F): CB 39.459 39.459 41.342 -1.883 RESID 63 (F): H 8.514 8.514 8.461 0.053 RESID 64 (T): N 120.318 120.318 118.800 1.518 RESID 64 (T): HA 5.617 5.617 4.887 0.730 RESID 64 (T): C 175.240 175.240 174.492 0.748 RESID 64 (T): CA 60.409 60.409 61.168 -0.759 RESID 64 (T): CB 71.213 71.213 70.415 0.798 RESID 64 (T): H 9.743 9.743 8.576 1.167 RESID 65 (I): N 127.640 127.640 127.726 -0.086 RESID 65 (I): HA 4.089 4.089 3.840 0.249 RESID 65 (I): C 176.477 176.477 177.473 -0.996 RESID 65 (I): CA 59.299 59.299 62.038 -2.739 RESID 65 (I): CB 35.445 35.445 36.245 -0.800 RESID 65 (I): H 8.961 8.961 9.196 -0.235 RESID 66 (D): N 117.361 117.361 123.705 -6.344 RESID 66 (D): HA 4.080 4.080 4.267 -0.187 RESID 66 (D): C 174.730 174.730 174.435 0.295 RESID 66 (D): CA 57.150 57.150 55.776 1.374 RESID 66 (D): CB 38.442 38.442 40.763 -2.321 RESID 66 (D): H 9.264 9.264 9.137 0.127 RESID 67 (K): N 121.171 121.171 118.775 2.396 RESID 67 (K): HA 4.805 4.805 4.618 0.187 RESID 67 (K): C 175.115 175.115 174.370 0.745 RESID 67 (K): CA 53.900 53.900 54.875 -0.975 RESID 67 (K): CB 34.256 34.256 35.220 -0.964 RESID 67 (K): H 8.185 8.185 7.904 0.281 RESID 68 (E): N 130.373 130.373 122.734 7.639 RESID 68 (E): HA 4.194 4.194 4.777 -0.583 RESID 68 (E): C 175.449 175.449 175.613 -0.164 RESID 68 (E): CA 58.343 58.343 55.921 2.422 RESID 68 (E): H 8.879 8.879 8.482 0.397 RESID 69 (A): N 130.113 130.113 124.095 6.018 RESID 69 (A): HA 4.924 4.924 4.594 0.330 RESID 69 (A): C 175.797 175.797 175.144 0.653 RESID 69 (A): CA 50.151 50.151 50.708 -0.557 RESID 69 (A): CB 22.239 22.239 22.941 -0.702 RESID 69 (A): H 8.864 8.864 8.754 0.110 RESID 70 (D): N 120.889 120.889 122.574 -1.685 RESID 70 (D): HA 4.852 4.852 4.886 -0.034 RESID 70 (D): C 175.541 175.541 175.262 0.279 RESID 70 (D): CA 54.211 54.211 54.030 0.181 RESID 70 (D): CB 41.052 41.052 41.389 -0.337 RESID 70 (D): H 8.319 8.319 8.709 -0.390 RESID 71 (M): N 125.005 125.005 123.029 1.976 RESID 71 (M): HA 4.743 4.743 4.612 0.131 RESID 71 (M): C 174.047 174.047 173.507 0.540 RESID 71 (M): CA 54.265 54.265 54.273 -0.008 RESID 71 (M): CB 39.844 39.844 36.325 3.519 RESID 71 (M): H 8.796 8.796 8.515 0.281 RESID 72 (E): N 118.909 118.909 120.500 -1.591 RESID 72 (E): HA 5.613 5.613 5.681 -0.068 RESID 72 (E): C 176.109 176.109 175.042 1.067 RESID 72 (E): CA 53.790 53.790 54.253 -0.463 RESID 72 (E): CB 33.986 33.986 33.179 0.807 RESID 72 (E): H 9.225 9.225 8.180 1.045 RESID 73 (T): N 109.667 109.667 117.335 -7.668 RESID 73 (T): HA 4.538 4.538 4.759 -0.221 RESID 73 (T): C 176.660 176.660 176.180 0.480 RESID 73 (T): CA 59.666 59.666 60.470 -0.804 RESID 73 (T): CB 69.710 69.710 70.419 -0.709 RESID 73 (T): H 8.904 8.904 8.501 0.403 RESID 74 (M): N 117.519 117.519 118.491 -0.972 RESID 74 (M): HA 4.776 4.776 4.270 0.506 RESID 74 (M): C 176.641 176.641 176.974 -0.333 RESID 74 (M): CA 58.631 58.631 57.895 0.736 RESID 74 (M): H 8.206 8.206 8.550 -0.344 RESID 75 (G): N 103.810 103.810 104.024 -0.214 RESID 75 (G): C 173.956 173.956 174.853 -0.897 RESID 75 (G): CA 43.728 43.728 44.553 -0.825 RESID 75 (G): H 8.067 8.067 7.563 0.504 RESID 76 (G): N 108.498 108.498 109.088 -0.590 RESID 76 (G): C 173.267 173.267 173.613 -0.346 RESID 76 (G): CA 44.563 44.563 44.697 -0.134 RESID 76 (G): H 7.702 7.702 7.754 -0.052 RESID 77 (R): N 121.161 121.161 120.084 1.077 RESID 77 (R): HA 4.348 4.348 4.595 -0.247 RESID 77 (R): C 176.083 176.083 175.119 0.964 RESID 77 (R): CA 55.350 55.350 54.655 0.695 RESID 77 (R): CB 30.904 30.904 32.414 -1.510 RESID 77 (R): H 7.328 7.328 7.671 -0.343 RESID 78 (K): N 126.790 126.790 125.366 1.424 RESID 78 (K): HA 5.147 5.147 5.080 0.067 RESID 78 (K): C 176.961 176.961 176.127 0.834 RESID 78 (K): CA 55.487 55.487 55.381 0.106 RESID 78 (K): CB 32.769 32.769 32.760 0.009 RESID 78 (K): H 8.771 8.771 8.734 0.037 RESID 79 (F): N 119.480 119.480 121.975 -2.495 RESID 79 (F): HA 4.898 4.898 5.009 -0.111 RESID 79 (F): C 171.587 171.587 173.366 -1.779 RESID 79 (F): CA 55.817 55.817 56.359 -0.542 RESID 79 (F): CB 40.702 40.702 41.606 -0.904 RESID 79 (F): H 8.794 8.794 8.386 0.408 RESID 80 (K): N 119.760 119.760 119.821 -0.061 RESID 80 (K): HA 5.460 5.460 5.543 -0.083 RESID 80 (K): C 176.538 176.538 175.599 0.939 RESID 80 (K): CA 53.988 53.988 55.133 -1.145 RESID 80 (K): CB 35.754 35.754 35.766 -0.012 RESID 80 (K): H 8.414 8.414 8.459 -0.045 RESID 81 (A): N 121.171 121.171 126.901 -5.730 RESID 81 (A): HA 4.738 4.738 4.551 0.186 RESID 81 (A): C 175.290 175.290 175.312 -0.022 RESID 81 (A): CA 51.262 51.262 50.855 0.407 RESID 81 (A): CB 22.568 22.568 21.765 0.803 RESID 81 (A): H 8.525 8.525 8.626 -0.101 RESID 82 (T): N 117.970 117.970 116.804 1.166 RESID 82 (T): HA 4.292 4.292 4.744 -0.452 RESID 82 (T): C 172.556 172.556 173.880 -1.324 RESID 82 (T): CA 61.640 61.640 61.798 -0.158 RESID 82 (T): CB 68.485 68.485 69.179 -0.694 RESID 82 (T): H 8.448 8.448 8.463 -0.015 RESID 83 (V): N 131.564 131.564 125.588 5.976 RESID 83 (V): HA 3.784 3.784 4.617 -0.833 RESID 83 (V): C 174.167 174.167 174.442 -0.275 RESID 83 (V): CA 62.059 62.059 60.818 1.242 RESID 83 (V): CB 31.076 31.076 33.794 -2.718 RESID 83 (V): H 9.722 9.722 7.987 1.735 RESID 84 (K): N 125.930 125.930 124.043 1.887 RESID 84 (K): HA 4.851 4.851 4.940 -0.089 RESID 84 (K): C 175.025 175.025 174.137 0.888 RESID 84 (K): CA 54.213 54.213 54.055 0.158 RESID 84 (K): CB 35.076 35.076 36.333 -1.257 RESID 84 (K): H 8.541 8.541 9.060 -0.519 RESID 85 (M): N 119.366 119.366 120.575 -1.209 RESID 85 (M): HA 5.517 5.517 5.156 0.361 RESID 85 (M): C 175.698 175.698 175.243 0.455 RESID 85 (M): CA 54.256 54.256 54.883 -0.626 RESID 85 (M): CB 35.406 35.406 35.496 -0.090 RESID 85 (M): H 8.992 8.992 8.539 0.453 RESID 86 (E): N 125.741 125.741 125.463 0.278 RESID 86 (E): HA 4.654 4.654 4.526 0.128 RESID 86 (E): C 177.223 177.223 176.475 0.748 RESID 86 (E): CA 54.213 54.213 56.053 -1.841 RESID 86 (E): CB 31.578 31.578 30.372 1.206 RESID 86 (E): H 9.063 9.063 8.985 0.078 RESID 87 (G): N 117.720 117.720 113.055 4.665 RESID 87 (G): C 175.275 175.275 175.313 -0.038 RESID 87 (G): CA 46.902 46.902 44.893 2.009 RESID 87 (G): H 9.300 9.300 8.829 0.471 RESID 88 (G): N 109.070 109.070 105.835 3.235 RESID 88 (G): C 172.863 172.863 173.744 -0.881 RESID 88 (G): CA 44.853 44.853 45.092 -0.239 RESID 88 (G): H 8.739 8.739 8.374 0.365 RESID 89 (K): N 120.150 120.150 118.181 1.969 RESID 89 (K): HA 5.113 5.113 5.067 0.046 RESID 89 (K): C 175.487 175.487 175.425 0.062 RESID 89 (K): CA 54.363 54.363 54.388 -0.025 RESID 89 (K): CB 33.753 33.753 34.948 -1.195 RESID 89 (K): H 7.853 7.853 7.577 0.276 RESID 90 (I): N 124.537 124.537 125.891 -1.354 RESID 90 (I): HA 4.489 4.489 4.398 0.091 RESID 90 (I): C 175.679 175.679 174.965 0.714 RESID 90 (I): CA 60.930 60.930 61.278 -0.348 RESID 90 (I): CB 38.367 38.367 37.258 1.109 RESID 90 (I): H 9.081 9.081 8.414 0.667 RESID 91 (V): N 124.871 124.871 129.247 -4.376 RESID 91 (V): HA 4.591 4.591 5.258 -0.667 RESID 91 (V): C 173.890 173.890 173.220 0.670 RESID 91 (V): CA 60.743 60.743 58.933 1.810 RESID 91 (V): CB 35.279 35.279 36.045 -0.766 RESID 91 (V): H 8.786 8.786 8.717 0.069 RESID 92 (A): N 129.590 129.590 130.558 -0.968 RESID 92 (A): HA 4.563 4.563 4.708 -0.145 RESID 92 (A): C 173.855 173.855 175.090 -1.235 RESID 92 (A): CA 49.864 49.864 49.644 0.220 RESID 92 (A): CB 21.948 21.948 22.436 -0.488 RESID 92 (A): H 9.228 9.228 8.994 0.234 RESID 93 (D): N 121.654 121.654 122.051 -0.397 RESID 93 (D): HA 5.342 5.342 4.865 0.477 RESID 93 (D): C 173.521 173.521 174.610 -1.089 RESID 93 (D): CA 53.658 53.658 53.382 0.276 RESID 93 (D): CB 44.462 44.462 42.566 1.896 RESID 93 (D): H 8.326 8.326 7.747 0.579 RESID 94 (F): N 122.296 122.296 123.064 -0.768 RESID 94 (F): HA 5.024 5.024 4.860 0.164 RESID 94 (F): CA 53.952 53.952 55.463 -1.511 RESID 94 (F): CB 38.958 38.958 42.529 -3.571 RESID 94 (F): H 8.776 8.776 8.143 0.633 RESID 95 (P): HA 4.396 4.396 4.462 -0.066 RESID 95 (P): C 177.375 177.375 176.981 0.394 RESID 95 (P): CA 64.386 64.386 64.096 0.290 RESID 95 (P): CB 30.432 30.432 31.158 -0.726 RESID 96 (N): N 120.924 120.924 120.774 0.150 RESID 96 (N): HA 4.619 4.619 4.338 0.281 RESID 96 (N): C 174.189 174.189 173.386 0.803 RESID 96 (N): CA 53.442 53.442 54.512 -1.070 RESID 96 (N): CB 38.069 38.069 37.784 0.285 RESID 96 (N): H 9.183 9.183 9.079 0.104 RESID 97 (Y): N 120.943 120.943 119.386 1.557 RESID 97 (Y): HA 4.804 4.804 5.771 -0.968 RESID 97 (Y): C 172.713 172.713 173.808 -1.095 RESID 97 (Y): CA 59.314 59.314 56.421 2.893 RESID 97 (Y): CB 40.512 40.512 41.066 -0.554 RESID 97 (Y): H 8.066 8.066 7.571 0.495 RESID 98 (H): N 128.370 128.370 128.691 -0.321 RESID 98 (H): HA 5.466 5.466 5.271 0.195 RESID 98 (H): C 172.821 172.821 173.545 -0.724 RESID 98 (H): CA 54.311 54.311 54.861 -0.550 RESID 98 (H): CB 31.053 31.053 32.497 -1.444 RESID 98 (H): H 8.786 8.786 8.843 -0.057 RESID 99 (H): N 130.146 130.146 128.578 1.568 RESID 99 (H): HA 5.689 5.689 5.833 -0.144 RESID 99 (H): C 173.405 173.405 174.205 -0.800 RESID 99 (H): CA 55.101 55.101 53.993 1.108 RESID 99 (H): CB 34.888 34.888 32.618 2.269 RESID 99 (H): H 8.963 8.963 8.378 0.585 RESID 100 (T): N 117.843 117.843 118.922 -1.079 RESID 100 (T): HA 5.597 5.597 5.390 0.207 RESID 100 (T): C 172.563 172.563 172.614 -0.051 RESID 100 (T): CA 57.863 57.863 59.992 -2.129 RESID 100 (T): CB 71.830 71.830 71.745 0.085 RESID 100 (T): H 8.871 8.871 8.839 0.032 RESID 101 (A): N 121.591 121.591 127.177 -5.586 RESID 101 (A): HA 5.318 5.318 5.475 -0.157 RESID 101 (A): C 175.540 175.540 175.716 -0.176 RESID 101 (A): CA 50.320 50.320 50.102 0.218 RESID 101 (A): CB 22.819 22.819 22.273 0.546 RESID 101 (A): H 8.825 8.825 9.018 -0.193 RESID 102 (E): N 118.491 118.491 120.259 -1.768 RESID 102 (E): HA 5.194 5.194 4.951 0.243 RESID 102 (E): C 172.497 172.497 173.992 -1.495 RESID 102 (E): CA 53.879 53.879 54.843 -0.964 RESID 102 (E): H 8.785 8.785 8.521 0.264 RESID 103 (I): N 121.813 121.813 120.798 1.015 RESID 103 (I): HA 5.129 5.129 5.087 0.042 RESID 103 (I): C 177.119 177.119 175.735 1.384 RESID 103 (I): CA 56.631 56.631 59.305 -2.674 RESID 103 (I): CB 34.564 34.564 38.018 -3.454 RESID 103 (I): H 8.442 8.442 8.547 -0.105 RESID 104 (S): N 122.295 122.295 123.855 -1.560 RESID 104 (S): HA 4.783 4.783 4.635 0.148 RESID 104 (S): CA 55.521 55.521 57.579 -2.058 RESID 104 (S): CB 63.426 63.426 63.984 -0.558 RESID 104 (S): H 9.119 9.119 8.975 0.144 RESID 105 (G): C 175.730 175.730 174.713 1.017 RESID 105 (G): CA 46.925 46.925 44.731 2.194 RESID 106 (G): N 105.123 105.123 104.746 0.377 RESID 106 (G): C 173.229 173.229 173.012 0.217 RESID 106 (G): CA 44.771 44.771 45.172 -0.401 RESID 106 (G): H 8.476 8.476 8.393 0.083 RESID 107 (K): N 119.187 119.187 117.800 1.387 RESID 107 (K): HA 4.856 4.856 4.630 0.226 RESID 107 (K): C 174.072 174.072 174.124 -0.052 RESID 107 (K): CA 54.240 54.240 54.802 -0.562 RESID 107 (K): CB 34.508 34.508 36.012 -1.504 RESID 107 (K): H 7.639 7.639 7.298 0.341 RESID 108 (L): N 122.725 122.725 124.827 -2.102 RESID 108 (L): HA 4.793 4.793 4.980 -0.187 RESID 108 (L): C 174.906 174.906 174.344 0.562 RESID 108 (L): CA 54.275 54.275 53.889 0.386 RESID 108 (L): CB 42.801 42.801 42.684 0.117 RESID 108 (L): H 8.481 8.481 8.719 -0.238 RESID 109 (V): N 130.844 130.844 128.004 2.840 RESID 109 (V): HA 4.953 4.953 5.252 -0.299 RESID 109 (V): C 176.004 176.004 173.973 2.031 RESID 109 (V): CA 61.541 61.541 59.177 2.364 RESID 109 (V): CB 32.721 32.721 34.734 -2.013 RESID 109 (V): H 9.391 9.391 8.958 0.433 RESID 110 (E): N 130.618 130.618 129.464 1.154 RESID 110 (E): HA 5.393 5.393 5.279 0.114 RESID 110 (E): C 175.537 175.537 175.328 0.209 RESID 110 (E): CA 53.476 53.476 54.647 -1.171 RESID 110 (E): H 9.386 9.386 8.662 0.724 RESID 111 (I): N 126.952 126.952 125.648 1.304 RESID 111 (I): HA 4.910 4.910 4.855 0.055 RESID 111 (I): C 175.156 175.156 174.742 0.414 RESID 111 (I): CA 59.562 59.562 59.857 -0.295 RESID 111 (I): CB 39.029 39.029 40.753 -1.724 RESID 111 (I): H 8.912 8.912 8.957 -0.045 RESID 112 (S): N 125.389 125.389 124.591 0.798 RESID 112 (S): HA 5.524 5.524 5.410 0.114 RESID 112 (S): C 172.120 172.120 173.804 -1.684 RESID 112 (S): CA 55.756 55.756 56.175 -0.419 RESID 112 (S): CB 64.025 64.025 64.598 -0.573 RESID 112 (S): H 9.495 9.495 9.182 0.313 RESID 113 (T): N 119.329 119.329 123.609 -4.280 RESID 113 (T): HA 5.633 5.633 5.383 0.250 RESID 113 (T): C 174.911 174.911 174.158 0.753 RESID 113 (T): CA 60.362 60.362 60.963 -0.601 RESID 113 (T): CB 70.377 70.377 69.968 0.409 RESID 113 (T): H 9.274 9.274 9.016 0.258 RESID 114 (S): N 121.027 121.027 121.908 -0.881 RESID 114 (S): HA 4.479 4.479 5.415 -0.936 RESID 114 (S): C 174.507 174.507 174.501 0.006 RESID 114 (S): CA 57.423 57.423 57.291 0.132 RESID 114 (S): CB 64.798 64.798 65.416 -0.618 RESID 114 (S): H 8.657 8.657 8.626 0.031 RESID 115 (S): N 122.405 122.405 121.288 1.117 RESID 115 (S): HA 4.092 4.092 4.121 -0.029 RESID 115 (S): C 174.387 174.387 174.312 0.075 RESID 115 (S): CA 58.417 58.417 59.362 -0.945 RESID 115 (S): CB 61.860 61.860 62.252 -0.391 RESID 115 (S): H 9.265 9.265 9.337 -0.072 RESID 116 (G): N 103.741 103.741 104.407 -0.666 RESID 116 (G): C 173.618 173.618 174.158 -0.540 RESID 116 (G): CA 44.584 44.584 44.754 -0.170 RESID 116 (G): H 8.730 8.730 8.480 0.250 RESID 117 (V): N 123.819 123.819 123.473 0.346 RESID 117 (V): HA 4.242 4.242 4.111 0.131 RESID 117 (V): C 173.712 173.712 175.209 -1.497 RESID 117 (V): CA 61.946 61.946 62.446 -0.499 RESID 117 (V): CB 32.244 32.244 32.333 -0.089 RESID 117 (V): H 8.177 8.177 7.805 0.372 RESID 118 (V): N 127.074 127.074 128.720 -1.646 RESID 118 (V): HA 4.519 4.519 4.223 0.296 RESID 118 (V): C 174.793 174.793 175.048 -0.255 RESID 118 (V): CA 61.227 61.227 61.796 -0.569 RESID 118 (V): CB 32.503 32.503 31.670 0.833 RESID 118 (V): H 8.441 8.441 8.599 -0.158 RESID 119 (Y): N 131.178 131.178 131.016 0.162 RESID 119 (Y): HA 5.095 5.095 4.746 0.349 RESID 119 (Y): C 173.029 173.029 173.410 -0.381 RESID 119 (Y): CA 54.862 54.862 56.637 -1.775 RESID 119 (Y): CB 40.213 40.213 40.542 -0.329 RESID 119 (Y): H 9.315 9.315 9.210 0.104 RESID 120 (K): N 126.654 126.654 127.223 -0.569 RESID 120 (K): HA 4.922 4.922 5.230 -0.308 RESID 120 (K): C 173.813 173.813 174.513 -0.700 RESID 120 (K): CA 53.685 53.685 54.009 -0.324 RESID 120 (K): CB 36.014 36.014 36.600 -0.586 RESID 120 (K): H 7.342 7.342 8.528 -1.186 RESID 121 (R): N 124.124 124.124 120.961 3.163 RESID 121 (R): HA 4.798 4.798 4.915 -0.117 RESID 121 (R): C 174.874 174.874 174.437 0.437 RESID 121 (R): CB 34.257 34.257 33.681 0.576 RESID 121 (R): H 9.087 9.087 8.665 0.422 RESID 122 (T): N 122.859 122.859 122.025 0.834 RESID 122 (T): HA 5.224 5.224 5.187 0.037 RESID 122 (T): C 174.321 174.321 173.807 0.514 RESID 122 (T): CA 62.177 62.177 61.678 0.499 RESID 122 (T): CB 69.459 69.459 70.416 -0.957 RESID 122 (T): H 9.358 9.358 9.178 0.180 RESID 123 (S): N 123.389 123.389 123.575 -0.186 RESID 123 (S): HA 5.196 5.196 5.461 -0.265 RESID 123 (S): C 172.464 172.464 173.652 -1.188 RESID 123 (S): CA 57.571 57.571 57.421 0.150 RESID 123 (S): CB 65.697 65.697 65.924 -0.227 RESID 123 (S): H 9.749 9.749 9.400 0.349 RESID 124 (K): N 125.058 125.058 123.808 1.250 RESID 124 (K): HA 4.681 4.681 4.431 0.250 RESID 124 (K): C 175.141 175.141 175.730 -0.589 RESID 124 (K): CA 54.444 54.444 55.864 -1.421 RESID 124 (K): CB 33.492 33.492 33.697 -0.205 RESID 124 (K): H 8.808 8.808 8.477 0.331 RESID 125 (K): N 126.114 126.114 122.814 3.300 RESID 125 (K): HA 4.367 4.367 5.036 -0.669 RESID 125 (K): C 176.828 176.828 175.532 1.296 RESID 125 (K): CA 56.752 56.752 55.181 1.571 RESID 125 (K): CB 32.912 32.912 33.060 -0.148 RESID 125 (K): H 9.215 9.215 8.554 0.661 RESID 126 (I): N 125.207 125.207 124.134 1.073 RESID 126 (I): HA 4.302 4.302 4.513 -0.211 RESID 126 (I): C 175.240 175.240 173.621 1.619 RESID 126 (I): CA 60.067 60.067 59.837 0.230 RESID 126 (I): CB 38.611 38.611 41.910 -3.299 RESID 126 (I): H 8.777 8.777 8.666 0.111 N HA C CA CB H RESID 3 (T): 2.337 -0.423 -1.042 -0.626 0.116 -0.508 RESID 4 (G): 0.665 ----- -2.642 -0.200 ----- 0.401 RESID 5 (K): -0.019 0.166 -0.416 -0.279 0.094 -0.065 RESID 6 (Y): -0.305 -0.236 -0.950 -0.884 -0.711 0.682 RESID 7 (E): 0.802 -0.082 -0.590 0.112 -0.763 0.703 RESID 8 (F): 2.031 0.319 -1.768 0.037 1.348 -0.528 RESID 9 (E): 1.360 0.113 -0.879 0.146 0.546 0.724 RESID 10 (S): -3.153 -0.430 -0.779 0.316 -1.751 -0.424 RESID 11 (D): -3.363 0.330 -0.126 -1.855 ----- 0.096 RESID 12 (E): -4.256 0.123 -0.192 ----- 0.204 -0.522 RESID 13 (N): -2.770 0.249 -0.025 -0.981 -0.691 -0.003 RESID 14 (Y): -2.132 -0.254 -0.051 -0.077 0.342 0.292 RESID 15 (D): -3.502 -0.280 0.003 -1.352 0.148 -0.681 RESID 16 (D): -1.619 -0.042 0.507 -1.170 -1.139 -0.035 RESID 17 (F): -0.296 -0.038 -0.123 0.442 0.619 0.319 RESID 18 (V): -7.229 0.134 0.699 -1.964 -1.665 -0.254 RESID 19 (K): 1.472 0.081 0.976 -0.153 -0.172 -0.952 RESID 20 (K): 1.944 -0.067 0.609 -0.542 -1.544 0.581 RESID 21 (I): -2.906 0.244 -0.162 0.052 -0.820 -0.052 RESID 22 (G): -0.841 ----- 0.148 0.314 ----- -0.203 RESID 23 (L): -1.627 -0.266 ----- -0.220 -0.574 -0.527 RESID 24 (P): ----- 0.021 0.363 -0.442 -0.375 ----- RESID 25 (A): -3.242 -0.060 -0.095 -0.127 -0.254 0.056 RESID 26 (D): -1.796 -0.023 0.690 -1.351 -2.578 0.248 RESID 27 (K): 3.832 -0.129 -1.286 0.803 -1.060 -0.160 RESID 28 (I): -2.340 -0.329 2.362 -0.429 -1.053 -0.570 RESID 29 (E): 0.403 0.105 0.253 -0.346 -1.425 -0.521 RESID 30 (M): -0.999 -0.266 0.636 1.736 0.088 0.104 RESID 31 (G): -2.501 ----- -0.912 0.708 ----- -0.648 RESID 32 (R): 2.216 -0.881 1.085 1.733 -1.964 -0.580 RESID 33 (N): 11.376 -0.093 -0.619 -0.316 0.190 0.533 RESID 34 (C): -1.171 -0.413 0.767 -0.268 -2.476 -0.080 RESID 35 (K): 8.255 -0.212 0.419 0.065 -1.928 0.420 RESID 36 (I): 0.437 -0.567 1.338 2.145 0.030 -0.276 RESID 37 (V): 3.088 -0.002 -0.740 0.135 0.667 -0.769 RESID 38 (T): 2.611 -0.047 -0.012 0.128 0.837 0.089 RESID 39 (E): -2.058 0.476 -0.591 -1.365 1.315 0.984 RESID 40 (V): -1.074 -0.534 0.916 -0.405 0.553 0.381 RESID 41 (V): -1.026 -0.230 -0.675 2.257 0.395 0.123 RESID 42 (Q): 3.291 0.580 -0.696 -2.602 1.210 -0.436 RESID 43 (N): -1.593 0.029 0.069 -0.229 1.662 0.141 RESID 44 (G): 3.615 ----- -1.516 0.041 ----- 1.152 RESID 45 (N): 1.680 0.096 0.639 -0.332 -1.341 0.522 RESID 46 (D): 0.000 -0.140 0.507 0.623 -0.898 0.114 RESID 47 (F): -3.700 -0.214 1.485 0.926 2.136 0.639 RESID 48 (T): 1.792 0.097 -1.461 1.846 0.008 0.291 RESID 49 (W): 5.089 -0.124 0.884 0.998 -0.560 0.339 RESID 50 (T): 7.980 1.009 0.264 -0.553 0.782 1.250 RESID 51 (Q): -2.007 -0.140 0.555 1.840 -1.384 0.155 RESID 52 (H): -2.206 0.153 0.670 -0.967 -2.930 0.259 RESID 53 (F): 5.817 -0.399 ----- 2.228 -1.581 0.173 RESID 54 (P): ----- -0.063 0.764 -0.035 -0.386 ----- RESID 55 (G): 0.886 ----- 0.997 0.116 ----- 0.363 RESID 56 (G): 0.705 ----- 1.168 -0.034 ----- 0.527 RESID 57 (R): 5.664 0.108 1.113 0.115 0.985 -0.007 RESID 58 (T): 6.042 0.414 -0.519 1.627 -0.859 0.541 RESID 59 (T): 6.875 -0.186 -0.233 0.755 -0.940 0.380 RESID 60 (T): 2.805 -0.031 -1.090 0.020 -0.958 0.416 RESID 61 (N): -0.285 0.393 -0.053 -0.153 1.859 -0.073 RESID 62 (S): 1.475 0.552 -0.676 -0.172 0.271 0.295 RESID 63 (F): -2.486 -0.000 -1.249 -0.433 -1.883 0.053 RESID 64 (T): 1.518 0.730 0.748 -0.759 0.798 1.167 RESID 65 (I): -0.086 0.249 -0.996 -2.739 -0.800 -0.235 RESID 66 (D): -6.344 -0.187 0.295 1.374 -2.321 0.127 RESID 67 (K): 2.396 0.187 0.745 -0.975 -0.964 0.281 RESID 68 (E): 7.639 -0.583 -0.164 2.422 ----- 0.397 RESID 69 (A): 6.018 0.330 0.653 -0.557 -0.702 0.110 RESID 70 (D): -1.685 -0.034 0.279 0.181 -0.337 -0.390 RESID 71 (M): 1.976 0.131 0.540 -0.008 3.519 0.281 RESID 72 (E): -1.591 -0.068 1.067 -0.463 0.807 1.045 RESID 73 (T): -7.668 -0.221 0.480 -0.804 -0.709 0.403 RESID 74 (M): -0.972 0.506 -0.333 0.736 ----- -0.344 RESID 75 (G): -0.214 ----- -0.897 -0.825 ----- 0.504 RESID 76 (G): -0.590 ----- -0.346 -0.134 ----- -0.052 RESID 77 (R): 1.077 -0.247 0.964 0.695 -1.510 -0.343 RESID 78 (K): 1.424 0.067 0.834 0.106 0.009 0.037 RESID 79 (F): -2.495 -0.111 -1.779 -0.542 -0.904 0.408 RESID 80 (K): -0.061 -0.083 0.939 -1.145 -0.012 -0.045 RESID 81 (A): -5.730 0.186 -0.022 0.407 0.803 -0.101 RESID 82 (T): 1.166 -0.452 -1.324 -0.158 -0.694 -0.015 RESID 83 (V): 5.976 -0.833 -0.275 1.242 -2.718 1.735 RESID 84 (K): 1.887 -0.089 0.888 0.158 -1.257 -0.519 RESID 85 (M): -1.209 0.361 0.455 -0.626 -0.090 0.453 RESID 86 (E): 0.278 0.128 0.748 -1.841 1.206 0.078 RESID 87 (G): 4.665 ----- -0.038 2.009 ----- 0.471 RESID 88 (G): 3.235 ----- -0.881 -0.239 ----- 0.365 RESID 89 (K): 1.969 0.046 0.062 -0.025 -1.195 0.276 RESID 90 (I): -1.354 0.091 0.714 -0.348 1.109 0.667 RESID 91 (V): -4.376 -0.667 0.670 1.810 -0.766 0.069 RESID 92 (A): -0.968 -0.145 -1.235 0.220 -0.488 0.234 RESID 93 (D): -0.397 0.477 -1.089 0.276 1.896 0.579 RESID 94 (F): -0.768 0.164 ----- -1.511 -3.571 0.633 RESID 95 (P): ----- -0.066 0.394 0.290 -0.726 ----- RESID 96 (N): 0.150 0.281 0.803 -1.070 0.285 0.104 RESID 97 (Y): 1.557 -0.968 -1.095 2.893 -0.554 0.495 RESID 98 (H): -0.321 0.195 -0.724 -0.550 -1.444 -0.057 RESID 99 (H): 1.568 -0.144 -0.800 1.108 2.269 0.585 RESID 100 (T): -1.079 0.207 -0.051 -2.129 0.085 0.032 RESID 101 (A): -5.586 -0.157 -0.176 0.218 0.546 -0.193 RESID 102 (E): -1.768 0.243 -1.495 -0.964 ----- 0.264 RESID 103 (I): 1.015 0.042 1.384 -2.674 -3.454 -0.105 RESID 104 (S): -1.560 0.148 ----- -2.058 -0.558 0.144 RESID 105 (G): ----- ----- 1.017 2.194 ----- ----- RESID 106 (G): 0.377 ----- 0.217 -0.401 ----- 0.083 RESID 107 (K): 1.387 0.226 -0.052 -0.562 -1.504 0.341 RESID 108 (L): -2.102 -0.187 0.562 0.386 0.117 -0.238 RESID 109 (V): 2.840 -0.299 2.031 2.364 -2.013 0.433 RESID 110 (E): 1.154 0.114 0.209 -1.171 ----- 0.724 RESID 111 (I): 1.304 0.055 0.414 -0.295 -1.724 -0.045 RESID 112 (S): 0.798 0.114 -1.684 -0.419 -0.573 0.313 RESID 113 (T): -4.280 0.250 0.753 -0.601 0.409 0.258 RESID 114 (S): -0.881 -0.936 0.006 0.132 -0.618 0.031 RESID 115 (S): 1.117 -0.029 0.075 -0.945 -0.391 -0.072 RESID 116 (G): -0.666 ----- -0.540 -0.170 ----- 0.250 RESID 117 (V): 0.346 0.131 -1.497 -0.499 -0.089 0.372 RESID 118 (V): -1.646 0.296 -0.255 -0.569 0.833 -0.158 RESID 119 (Y): 0.162 0.349 -0.381 -1.775 -0.329 0.104 RESID 120 (K): -0.569 -0.308 -0.700 -0.324 -0.586 -1.186 RESID 121 (R): 3.163 -0.117 0.437 ----- 0.576 0.422 RESID 122 (T): 0.834 0.037 0.514 0.499 -0.957 0.180 RESID 123 (S): -0.186 -0.265 -1.188 0.150 -0.227 0.349 RESID 124 (K): 1.250 0.250 -0.589 -1.421 -0.205 0.331 RESID 125 (K): 3.300 -0.669 1.296 1.571 -0.148 0.661 RESID 126 (I): 1.073 -0.211 1.619 0.230 -3.299 0.111 DATA CS_STAT_INFO N RMS: 3.165 ppm Count: 121 Average Difference: -0.309 +/- 3.163 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 138 Average Difference: -0.011 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 121 Average Difference: -0.015 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 123 Average Difference: 0.049 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 107 Average Difference: 0.394 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 121 Average Difference: -0.158 +/- 0.456 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 118.874 -4.453 RESID 2 (F): HA 4.205 4.205 4.794 -0.589 RESID 2 (F): C 177.675 177.675 176.800 0.875 RESID 2 (F): CA 59.748 59.748 59.225 0.523 RESID 2 (F): CB 41.014 41.014 39.702 1.312 RESID 2 (F): H 9.501 9.501 8.141 1.360 RESID 3 (T): N 118.304 118.304 115.888 2.416 RESID 3 (T): HA 4.021 4.021 4.469 -0.448 RESID 3 (T): C 173.811 173.811 175.054 -1.243 RESID 3 (T): CA 63.646 63.646 64.166 -0.520 RESID 3 (T): CB 69.230 69.230 69.038 0.192 RESID 3 (T): H 7.721 7.721 7.964 -0.243 RESID 4 (G): N 113.320 113.320 112.319 1.001 RESID 4 (G): C 169.382 169.382 172.152 -2.770 RESID 4 (G): CA 44.343 44.343 44.599 -0.256 RESID 4 (G): H 8.881 8.881 8.602 0.279 RESID 5 (K): N 120.330 120.330 120.951 -0.621 RESID 5 (K): HA 5.255 5.255 5.184 0.071 RESID 5 (K): C 174.306 174.306 174.768 -0.462 RESID 5 (K): CA 54.232 54.232 54.563 -0.331 RESID 5 (K): CB 35.137 35.137 34.967 0.171 RESID 5 (K): H 7.914 7.914 7.935 -0.021 RESID 6 (Y): N 122.260 122.260 122.869 -0.609 RESID 6 (Y): HA 5.617 5.617 5.874 -0.257 RESID 6 (Y): C 174.519 174.519 175.540 -1.021 RESID 6 (Y): CA 55.158 55.158 56.064 -0.906 RESID 6 (Y): CB 41.637 41.637 42.796 -1.159 RESID 6 (Y): H 9.736 9.736 8.924 0.812 RESID 7 (E): N 122.025 122.025 120.023 2.002 RESID 7 (E): HA 5.096 5.096 5.544 -0.448 RESID 7 (E): C 174.888 174.888 175.720 -0.832 RESID 7 (E): CA 53.988 53.988 53.547 0.441 RESID 7 (E): CB 33.716 33.716 34.757 -1.041 RESID 7 (E): H 9.461 9.461 8.617 0.844 RESID 8 (F): N 126.529 126.529 123.425 3.104 RESID 8 (F): HA 4.599 4.599 4.248 0.351 RESID 8 (F): C 172.999 172.999 174.820 -1.821 RESID 8 (F): CA 59.847 59.847 60.473 -0.626 RESID 8 (F): CB 40.687 40.687 39.000 1.687 RESID 8 (F): H 7.986 7.986 8.714 -0.728 RESID 9 (E): N 129.046 129.046 127.249 1.797 RESID 9 (E): HA 4.306 4.306 4.625 -0.319 RESID 9 (E): C 174.528 174.528 175.613 -1.085 RESID 9 (E): CA 56.545 56.545 56.904 -0.359 RESID 9 (E): CB 32.798 32.798 32.594 0.204 RESID 9 (E): H 9.151 9.151 8.527 0.624 RESID 10 (S): N 111.041 111.041 112.405 -1.364 RESID 10 (S): HA 4.258 4.258 4.756 -0.498 RESID 10 (S): C 171.216 171.216 172.030 -0.814 RESID 10 (S): CA 57.930 57.930 57.329 0.601 RESID 10 (S): CB 64.720 64.720 65.557 -0.837 RESID 10 (S): H 7.612 7.612 7.831 -0.219 RESID 11 (D): N 118.058 118.058 117.497 0.561 RESID 11 (D): HA 5.500 5.500 5.236 0.264 RESID 11 (D): C 174.845 174.845 174.323 0.522 RESID 11 (D): CA 51.633 51.633 53.481 -1.848 RESID 11 (D): H 8.632 8.632 8.457 0.175 RESID 12 (E): N 117.523 117.523 120.683 -3.160 RESID 12 (E): HA 4.782 4.782 4.642 0.140 RESID 12 (E): C 175.293 175.293 175.470 -0.177 RESID 12 (E): CB 33.450 33.450 32.154 1.296 RESID 12 (E): H 8.562 8.562 8.825 -0.263 RESID 13 (N): N 118.877 118.877 120.926 -2.049 RESID 13 (N): HA 4.742 4.742 4.501 0.241 RESID 13 (N): C 175.303 175.303 175.013 0.290 RESID 13 (N): CA 53.373 53.373 54.307 -0.934 RESID 13 (N): CB 37.207 37.207 36.908 0.299 RESID 13 (N): H 9.110 9.110 9.155 -0.045 RESID 14 (Y): N 118.061 118.061 120.777 -2.716 RESID 14 (Y): HA 4.015 4.015 4.115 -0.100 RESID 14 (Y): C 176.581 176.581 176.470 0.111 RESID 14 (Y): CA 62.797 62.797 62.932 -0.135 RESID 14 (Y): CB 38.998 38.998 38.754 0.244 RESID 14 (Y): H 8.731 8.731 7.920 0.811 RESID 15 (D): N 115.317 115.317 117.312 -1.995 RESID 15 (D): HA 4.112 4.112 4.320 -0.208 RESID 15 (D): C 178.333 178.333 178.040 0.293 RESID 15 (D): CA 57.819 57.819 58.821 -1.002 RESID 15 (D): CB 40.410 40.410 40.202 0.208 RESID 15 (D): H 8.316 8.316 9.013 -0.697 RESID 16 (D): N 117.774 117.774 120.152 -2.378 RESID 16 (D): HA 4.392 4.392 4.427 -0.035 RESID 16 (D): C 178.597 178.597 178.393 0.204 RESID 16 (D): CA 56.348 56.348 57.225 -0.877 RESID 16 (D): CB 39.883 39.883 40.901 -1.018 RESID 16 (D): H 8.449 8.449 8.253 0.196 RESID 17 (F): N 120.363 120.363 121.097 -0.734 RESID 17 (F): HA 4.068 4.068 4.090 -0.022 RESID 17 (F): C 176.755 176.755 177.405 -0.650 RESID 17 (F): CA 61.840 61.840 60.972 0.868 RESID 17 (F): CB 39.794 39.794 38.983 0.812 RESID 17 (F): H 7.931 7.931 7.935 -0.004 RESID 18 (V): N 110.180 110.180 116.974 -6.794 RESID 18 (V): HA 3.595 3.595 3.308 0.287 RESID 18 (V): C 178.434 178.434 177.651 0.783 RESID 18 (V): CA 64.697 64.697 66.553 -1.856 RESID 18 (V): CB 29.602 29.602 31.126 -1.524 RESID 18 (V): H 8.294 8.294 8.275 0.019 RESID 19 (K): N 119.749 119.749 118.555 1.194 RESID 19 (K): HA 4.108 4.108 4.081 0.027 RESID 19 (K): C 179.796 179.796 178.989 0.807 RESID 19 (K): CA 58.320 58.320 58.134 0.186 RESID 19 (K): CB 31.918 31.918 31.998 -0.080 RESID 19 (K): H 7.382 7.382 8.180 -0.798 RESID 20 (K): N 121.187 121.187 120.106 1.081 RESID 20 (K): HA 4.071 4.071 4.121 -0.050 RESID 20 (K): C 179.071 179.071 178.664 0.407 RESID 20 (K): CA 57.347 57.347 58.367 -1.020 RESID 20 (K): CB 30.633 30.633 32.437 -1.804 RESID 20 (K): H 7.718 7.718 7.436 0.282 RESID 21 (I): N 109.363 109.363 112.116 -2.753 RESID 21 (I): HA 4.212 4.212 4.058 0.154 RESID 21 (I): C 176.366 176.366 176.223 0.143 RESID 21 (I): CA 61.610 61.610 61.722 -0.112 RESID 21 (I): CB 36.968 36.968 38.145 -1.177 RESID 21 (I): H 7.591 7.591 7.577 0.014 RESID 22 (G): N 107.961 107.961 108.042 -0.081 RESID 22 (G): C 174.877 174.877 174.574 0.303 RESID 22 (G): CA 45.510 45.510 44.749 0.761 RESID 22 (G): H 7.260 7.260 7.343 -0.083 RESID 23 (L): N 120.597 120.597 122.460 -1.863 RESID 23 (L): HA 4.207 4.207 4.415 -0.208 RESID 23 (L): CA 52.923 52.923 53.120 -0.197 RESID 23 (L): CB 42.241 42.241 42.822 -0.581 RESID 23 (L): H 7.314 7.314 7.787 -0.473 RESID 24 (P): HA 4.537 4.537 4.493 0.044 RESID 24 (P): C 177.702 177.702 177.304 0.398 RESID 24 (P): CA 61.891 61.891 62.375 -0.484 RESID 24 (P): CB 32.260 32.260 32.644 -0.384 RESID 25 (A): N 123.142 123.142 126.969 -3.827 RESID 25 (A): HA 3.935 3.935 3.987 -0.052 RESID 25 (A): C 179.461 179.461 179.586 -0.125 RESID 25 (A): CA 55.314 55.314 55.522 -0.208 RESID 25 (A): CB 18.220 18.220 18.524 -0.304 RESID 25 (A): H 8.738 8.738 8.668 0.070 RESID 26 (D): N 115.440 115.440 116.948 -1.508 RESID 26 (D): HA 4.379 4.379 4.415 -0.036 RESID 26 (D): C 179.291 179.291 178.664 0.627 RESID 26 (D): CA 56.015 56.015 57.526 -1.511 RESID 26 (D): CB 38.136 38.136 40.772 -2.636 RESID 26 (D): H 8.971 8.971 8.745 0.226 RESID 27 (K): N 122.292 122.292 118.512 3.780 RESID 27 (K): HA 4.160 4.160 4.289 -0.129 RESID 27 (K): C 177.758 177.758 179.038 -1.280 RESID 27 (K): CA 58.022 58.022 57.385 0.637 RESID 27 (K): CB 31.334 31.334 32.409 -1.075 RESID 27 (K): H 7.434 7.434 7.592 -0.158 RESID 28 (I): N 119.737 119.737 122.343 -2.606 RESID 28 (I): HA 3.586 3.586 3.792 -0.206 RESID 28 (I): C 180.386 180.386 178.585 1.801 RESID 28 (I): CA 65.027 65.027 65.897 -0.870 RESID 28 (I): CB 37.002 37.002 38.027 -1.025 RESID 28 (I): H 8.016 8.016 8.679 -0.663 RESID 29 (E): N 117.216 117.216 118.097 -0.881 RESID 29 (E): HA 4.294 4.294 4.143 0.151 RESID 29 (E): C 179.024 179.024 179.296 -0.272 RESID 29 (E): CA 58.139 58.139 58.922 -0.783 RESID 29 (E): CB 28.028 28.028 29.103 -1.075 RESID 29 (E): H 7.755 7.755 8.458 -0.703 RESID 30 (M): N 119.183 119.183 120.354 -1.171 RESID 30 (M): HA 4.194 4.194 4.380 -0.186 RESID 30 (M): C 177.683 177.683 177.256 0.427 RESID 30 (M): CA 58.150 58.150 56.969 1.181 RESID 30 (M): CB 33.162 33.162 32.931 0.231 RESID 30 (M): H 7.659 7.659 7.670 -0.011 RESID 31 (G): N 102.603 102.603 103.988 -1.385 RESID 31 (G): C 172.264 172.264 173.486 -1.222 RESID 31 (G): CA 45.433 45.433 44.525 0.908 RESID 31 (G): H 7.839 7.839 8.309 -0.470 RESID 32 (R): N 121.453 121.453 120.223 1.230 RESID 32 (R): HA 3.072 3.072 4.280 -1.208 RESID 32 (R): C 175.932 175.932 175.661 0.271 RESID 32 (R): CA 56.894 56.894 55.321 1.573 RESID 32 (R): CB 29.004 29.004 30.628 -1.624 RESID 32 (R): H 6.954 6.954 7.309 -0.355 RESID 33 (N): N 127.905 127.905 116.541 11.364 RESID 33 (N): HA 4.066 4.066 3.514 0.552 RESID 33 (N): C 173.939 173.939 173.877 0.062 RESID 33 (N): CA 53.539 53.539 53.719 -0.180 RESID 33 (N): CB 37.017 37.017 37.814 -0.797 RESID 33 (N): H 8.990 8.990 8.468 0.522 RESID 34 (C): N 116.649 116.649 117.940 -1.291 RESID 34 (C): HA 4.018 4.018 4.348 -0.330 RESID 34 (C): C 175.384 175.384 174.876 0.508 RESID 34 (C): CA 57.216 57.216 58.384 -1.168 RESID 34 (C): CB 27.200 27.200 29.695 -2.495 RESID 34 (C): H 7.443 7.443 7.594 -0.151 RESID 35 (K): N 130.727 130.727 124.549 6.178 RESID 35 (K): HA 4.296 4.296 4.333 -0.037 RESID 35 (K): C 175.272 175.272 175.206 0.066 RESID 35 (K): CA 55.577 55.577 55.916 -0.339 RESID 35 (K): CB 29.487 29.487 30.756 -1.269 RESID 35 (K): H 8.691 8.691 8.494 0.197 RESID 36 (I): N 125.658 125.658 125.015 0.643 RESID 36 (I): HA 4.010 4.010 4.652 -0.642 RESID 36 (I): C 177.115 177.115 176.052 1.063 RESID 36 (I): CA 62.608 62.608 58.818 3.791 RESID 36 (I): CB 39.739 39.739 37.800 1.939 RESID 36 (I): H 7.658 7.658 8.207 -0.549 RESID 37 (V): N 130.730 130.730 128.951 1.779 RESID 37 (V): HA 5.105 5.105 5.159 -0.054 RESID 37 (V): C 175.295 175.295 176.255 -0.960 RESID 37 (V): CA 60.845 60.845 61.221 -0.376 RESID 37 (V): CB 33.716 33.716 33.222 0.494 RESID 37 (V): H 7.909 7.909 8.547 -0.638 RESID 38 (T): N 127.066 127.066 124.365 2.701 RESID 38 (T): HA 5.405 5.405 5.427 -0.022 RESID 38 (T): C 174.035 174.035 174.242 -0.207 RESID 38 (T): CA 61.303 61.303 60.946 0.358 RESID 38 (T): CB 70.474 70.474 69.432 1.042 RESID 38 (T): H 9.393 9.393 9.315 0.078 RESID 39 (E): N 126.804 126.804 128.771 -1.967 RESID 39 (E): HA 5.216 5.216 4.665 0.551 RESID 39 (E): C 174.379 174.379 174.965 -0.586 RESID 39 (E): CA 54.232 54.232 55.974 -1.742 RESID 39 (E): CB 32.531 32.531 30.604 1.927 RESID 39 (E): H 9.728 9.728 8.567 1.161 RESID 40 (V): N 125.405 125.405 127.095 -1.690 RESID 40 (V): HA 4.859 4.859 5.214 -0.355 RESID 40 (V): C 176.139 176.139 175.505 0.634 RESID 40 (V): CA 60.091 60.091 60.394 -0.303 RESID 40 (V): CB 33.952 33.952 32.791 1.161 RESID 40 (V): H 9.326 9.326 8.939 0.387 RESID 41 (V): N 127.197 127.197 128.541 -1.344 RESID 41 (V): HA 4.144 4.144 4.374 -0.230 RESID 41 (V): C 173.604 173.604 174.363 -0.759 RESID 41 (V): CA 62.522 62.522 60.980 1.542 RESID 41 (V): CB 33.757 33.757 33.451 0.306 RESID 41 (V): H 8.811 8.811 9.015 -0.204 RESID 42 (Q): N 130.317 130.317 126.164 4.153 RESID 42 (Q): HA 4.430 4.430 4.115 0.315 RESID 42 (Q): C 174.239 174.239 174.835 -0.596 RESID 42 (Q): CA 52.960 52.960 55.570 -2.610 RESID 42 (Q): CB 29.877 29.877 29.576 0.301 RESID 42 (Q): H 8.345 8.345 8.689 -0.344 RESID 43 (N): N 125.513 125.513 126.865 -1.352 RESID 43 (N): HA 4.826 4.826 4.851 -0.025 RESID 43 (N): C 175.350 175.350 175.312 0.038 RESID 43 (N): CA 51.303 51.303 51.839 -0.536 RESID 43 (N): CB 39.051 39.051 38.618 0.433 RESID 43 (N): H 8.772 8.772 8.061 0.711 RESID 44 (G): N 115.694 115.694 112.663 3.031 RESID 44 (G): C 173.199 173.199 174.957 -1.758 RESID 44 (G): CA 46.964 46.964 46.788 0.177 RESID 44 (G): H 9.187 9.187 8.539 0.648 RESID 45 (N): N 125.520 125.520 123.058 2.462 RESID 45 (N): HA 4.991 4.991 4.839 0.152 RESID 45 (N): C 173.822 173.822 172.676 1.146 RESID 45 (N): CA 52.215 52.215 52.388 -0.173 RESID 45 (N): CB 38.700 38.700 40.514 -1.814 RESID 45 (N): H 8.854 8.854 8.211 0.643 RESID 46 (D): N 120.842 120.842 120.878 -0.036 RESID 46 (D): HA 5.185 5.185 5.191 -0.006 RESID 46 (D): C 174.705 174.705 174.323 0.382 RESID 46 (D): CA 53.658 53.658 52.795 0.863 RESID 46 (D): CB 41.025 41.025 41.702 -0.677 RESID 46 (D): H 7.921 7.921 7.548 0.373 RESID 47 (F): N 121.470 121.470 125.254 -3.784 RESID 47 (F): HA 5.161 5.161 5.375 -0.214 RESID 47 (F): C 177.125 177.125 175.752 1.373 RESID 47 (F): CA 56.591 56.591 55.584 1.006 RESID 47 (F): CB 44.035 44.035 41.544 2.491 RESID 47 (F): H 9.263 9.263 8.567 0.696 RESID 48 (T): N 116.950 116.950 114.132 2.818 RESID 48 (T): HA 4.861 4.861 4.833 0.028 RESID 48 (T): C 172.499 172.499 174.144 -1.645 RESID 48 (T): CA 62.943 62.943 60.948 1.995 RESID 48 (T): CB 70.360 70.360 70.548 -0.188 RESID 48 (T): H 8.831 8.831 8.405 0.426 RESID 49 (W): N 132.266 132.266 126.769 5.497 RESID 49 (W): HA 4.955 4.955 5.083 -0.129 RESID 49 (W): C 175.842 175.842 174.947 0.895 RESID 49 (W): CA 57.286 57.286 56.339 0.947 RESID 49 (W): CB 31.894 31.894 32.275 -0.381 RESID 49 (W): H 9.914 9.914 9.487 0.427 RESID 50 (T): N 131.707 131.707 123.455 8.252 RESID 50 (T): HA 5.928 5.928 4.829 1.099 RESID 50 (T): C 173.408 173.408 173.154 0.254 RESID 50 (T): CA 60.993 60.993 61.646 -0.653 RESID 50 (T): CB 70.957 70.957 70.149 0.808 RESID 50 (T): H 9.524 9.524 8.146 1.378 RESID 51 (Q): N 124.680 124.680 126.874 -2.194 RESID 51 (Q): HA 5.056 5.056 5.191 -0.135 RESID 51 (Q): C 175.328 175.328 174.706 0.622 RESID 51 (Q): CA 56.309 56.309 54.492 1.817 RESID 51 (Q): CB 29.046 29.046 30.327 -1.281 RESID 51 (Q): H 9.456 9.456 9.335 0.121 RESID 52 (H): N 122.268 122.268 125.101 -2.833 RESID 52 (H): HA 5.051 5.051 4.918 0.133 RESID 52 (H): C 174.819 174.819 174.110 0.709 RESID 52 (H): CA 54.039 54.039 55.018 -0.979 RESID 52 (H): CB 29.432 29.432 31.932 -2.500 RESID 52 (H): H 9.534 9.534 9.117 0.417 RESID 53 (F): N 129.837 129.837 125.979 3.858 RESID 53 (F): HA 4.584 4.584 4.965 -0.381 RESID 53 (F): CA 56.312 56.312 53.734 2.578 RESID 53 (F): CB 40.660 40.660 41.545 -0.885 RESID 53 (F): H 8.641 8.641 8.520 0.121 RESID 54 (P): HA 4.291 4.291 4.332 -0.041 RESID 54 (P): C 177.389 177.389 176.617 0.772 RESID 54 (P): CA 63.569 63.569 63.604 -0.035 RESID 54 (P): CB 30.471 30.471 31.019 -0.548 RESID 55 (G): N 113.867 113.867 112.865 1.002 RESID 55 (G): C 175.164 175.164 174.081 1.083 RESID 55 (G): CA 45.258 45.258 45.077 0.181 RESID 55 (G): H 8.926 8.926 8.553 0.373 RESID 56 (G): N 108.877 108.877 108.674 0.203 RESID 56 (G): C 174.054 174.054 172.824 1.230 RESID 56 (G): CA 44.534 44.534 44.686 -0.152 RESID 56 (G): H 8.426 8.426 7.845 0.581 RESID 57 (R): N 123.871 123.871 118.551 5.320 RESID 57 (R): HA 4.483 4.483 4.528 -0.045 RESID 57 (R): C 176.728 176.728 175.808 0.920 RESID 57 (R): CA 56.217 56.217 56.415 -0.198 RESID 57 (R): CB 31.388 31.388 30.737 0.651 RESID 57 (R): H 8.474 8.474 8.528 -0.054 RESID 58 (T): N 122.156 122.156 117.148 5.008 RESID 58 (T): HA 5.299 5.299 4.706 0.593 RESID 58 (T): C 174.092 174.092 174.439 -0.347 RESID 58 (T): CA 62.125 62.125 60.702 1.423 RESID 58 (T): CB 70.339 70.339 70.390 -0.051 RESID 58 (T): H 8.818 8.818 8.310 0.508 RESID 59 (T): N 127.287 127.287 121.652 5.635 RESID 59 (T): HA 4.505 4.505 4.742 -0.237 RESID 59 (T): C 172.626 172.626 173.089 -0.463 RESID 59 (T): CA 62.163 62.163 61.630 0.533 RESID 59 (T): CB 70.565 70.565 71.836 -1.271 RESID 59 (T): H 9.281 9.281 8.868 0.413 RESID 60 (T): N 123.658 123.658 120.820 2.838 RESID 60 (T): HA 5.105 5.105 5.205 -0.100 RESID 60 (T): C 172.453 172.453 173.455 -1.002 RESID 60 (T): CA 61.277 61.277 60.806 0.471 RESID 60 (T): CB 70.432 70.432 72.165 -1.733 RESID 60 (T): H 8.952 8.952 8.551 0.401 RESID 61 (N): N 124.292 124.292 123.044 1.248 RESID 61 (N): HA 5.384 5.384 5.032 0.352 RESID 61 (N): C 173.609 173.609 173.139 0.470 RESID 61 (N): CA 52.190 52.190 52.696 -0.506 RESID 61 (N): CB 43.987 43.987 41.821 2.166 RESID 61 (N): H 8.848 8.848 8.961 -0.113 RESID 62 (S): N 118.046 118.046 114.700 3.346 RESID 62 (S): HA 5.659 5.659 5.232 0.427 RESID 62 (S): C 172.545 172.545 173.075 -0.530 RESID 62 (S): CA 56.974 56.974 57.385 -0.410 RESID 62 (S): CB 64.719 64.719 65.384 -0.665 RESID 62 (S): H 8.986 8.986 8.495 0.491 RESID 63 (F): N 118.769 118.769 119.708 -0.939 RESID 63 (F): HA 5.016 5.016 5.017 -0.001 RESID 63 (F): C 172.500 172.500 173.613 -1.113 RESID 63 (F): CA 55.793 55.793 56.444 -0.651 RESID 63 (F): CB 39.459 39.459 41.339 -1.880 RESID 63 (F): H 8.514 8.514 8.455 0.059 RESID 64 (T): N 120.318 120.318 119.061 1.257 RESID 64 (T): HA 5.617 5.617 4.923 0.694 RESID 64 (T): C 175.240 175.240 174.755 0.485 RESID 64 (T): CA 60.409 60.409 61.510 -1.101 RESID 64 (T): CB 71.213 71.213 69.990 1.222 RESID 64 (T): H 9.743 9.743 8.771 0.972 RESID 65 (I): N 127.640 127.640 127.779 -0.139 RESID 65 (I): HA 4.089 4.089 3.894 0.195 RESID 65 (I): C 176.477 176.477 177.430 -0.953 RESID 65 (I): CA 59.299 59.299 61.732 -2.433 RESID 65 (I): CB 35.445 35.445 36.303 -0.858 RESID 65 (I): H 8.961 8.961 9.036 -0.075 RESID 66 (D): N 117.361 117.361 125.128 -7.767 RESID 66 (D): HA 4.080 4.080 4.212 -0.132 RESID 66 (D): C 174.730 174.730 174.471 0.259 RESID 66 (D): CA 57.150 57.150 55.802 1.348 RESID 66 (D): CB 38.442 38.442 40.546 -2.104 RESID 66 (D): H 9.264 9.264 9.349 -0.085 RESID 67 (K): N 121.171 121.171 119.180 1.991 RESID 67 (K): HA 4.805 4.805 4.616 0.189 RESID 67 (K): C 175.115 175.115 174.946 0.169 RESID 67 (K): CA 53.900 53.900 54.553 -0.653 RESID 67 (K): CB 34.256 34.256 35.435 -1.179 RESID 67 (K): H 8.185 8.185 7.747 0.438 RESID 68 (E): N 130.373 130.373 125.246 5.127 RESID 68 (E): HA 4.194 4.194 4.519 -0.325 RESID 68 (E): C 175.449 175.449 175.637 -0.188 RESID 68 (E): CA 58.343 58.343 56.598 1.745 RESID 68 (E): H 8.879 8.879 8.668 0.211 RESID 69 (A): N 130.113 130.113 125.160 4.953 RESID 69 (A): HA 4.924 4.924 4.621 0.303 RESID 69 (A): C 175.797 175.797 175.404 0.393 RESID 69 (A): CA 50.151 50.151 50.536 -0.385 RESID 69 (A): CB 22.239 22.239 22.904 -0.665 RESID 69 (A): H 8.864 8.864 8.889 -0.025 RESID 70 (D): N 120.889 120.889 122.335 -1.446 RESID 70 (D): HA 4.852 4.852 5.117 -0.265 RESID 70 (D): C 175.541 175.541 175.438 0.103 RESID 70 (D): CA 54.211 54.211 54.576 -0.365 RESID 70 (D): CB 41.052 41.052 41.979 -0.927 RESID 70 (D): H 8.319 8.319 8.727 -0.408 RESID 71 (M): N 125.005 125.005 122.274 2.731 RESID 71 (M): HA 4.743 4.743 4.681 0.062 RESID 71 (M): C 174.047 174.047 173.331 0.716 RESID 71 (M): CA 54.265 54.265 54.120 0.145 RESID 71 (M): CB 39.844 39.844 36.581 3.263 RESID 71 (M): H 8.796 8.796 8.627 0.169 RESID 72 (E): N 118.909 118.909 120.051 -1.142 RESID 72 (E): HA 5.613 5.613 5.605 0.008 RESID 72 (E): C 176.109 176.109 175.133 0.976 RESID 72 (E): CA 53.790 53.790 54.272 -0.482 RESID 72 (E): CB 33.986 33.986 33.191 0.795 RESID 72 (E): H 9.225 9.225 8.098 1.127 RESID 73 (T): N 109.667 109.667 116.748 -7.081 RESID 73 (T): HA 4.538 4.538 4.726 -0.188 RESID 73 (T): C 176.660 176.660 175.667 0.993 RESID 73 (T): CA 59.666 59.666 60.382 -0.716 RESID 73 (T): CB 69.710 69.710 70.521 -0.811 RESID 73 (T): H 8.904 8.904 8.894 0.010 RESID 74 (M): N 117.519 117.519 120.131 -2.612 RESID 74 (M): HA 4.776 4.776 4.404 0.372 RESID 74 (M): C 176.641 176.641 176.140 0.501 RESID 74 (M): CA 58.631 58.631 56.662 1.969 RESID 74 (M): H 8.206 8.206 8.684 -0.478 RESID 75 (G): N 103.810 103.810 104.229 -0.419 RESID 75 (G): C 173.956 173.956 175.254 -1.298 RESID 75 (G): CA 43.728 43.728 44.577 -0.849 RESID 75 (G): H 8.067 8.067 7.532 0.535 RESID 76 (G): N 108.498 108.498 109.169 -0.671 RESID 76 (G): C 173.267 173.267 174.361 -1.094 RESID 76 (G): CA 44.563 44.563 44.776 -0.213 RESID 76 (G): H 7.702 7.702 7.655 0.047 RESID 77 (R): N 121.161 121.161 120.835 0.326 RESID 77 (R): HA 4.348 4.348 4.507 -0.159 RESID 77 (R): C 176.083 176.083 175.387 0.696 RESID 77 (R): CA 55.350 55.350 55.094 0.255 RESID 77 (R): CB 30.904 30.904 31.479 -0.575 RESID 77 (R): H 7.328 7.328 7.787 -0.459 RESID 78 (K): N 126.790 126.790 125.422 1.368 RESID 78 (K): HA 5.147 5.147 5.131 0.016 RESID 78 (K): C 176.961 176.961 176.208 0.753 RESID 78 (K): CA 55.487 55.487 55.930 -0.443 RESID 78 (K): CB 32.769 32.769 33.524 -0.755 RESID 78 (K): H 8.771 8.771 8.673 0.098 RESID 79 (F): N 119.480 119.480 121.510 -2.030 RESID 79 (F): HA 4.898 4.898 4.992 -0.094 RESID 79 (F): C 171.587 171.587 173.329 -1.742 RESID 79 (F): CA 55.817 55.817 56.373 -0.556 RESID 79 (F): CB 40.702 40.702 41.855 -1.153 RESID 79 (F): H 8.794 8.794 8.602 0.192 RESID 80 (K): N 119.760 119.760 119.668 0.092 RESID 80 (K): HA 5.460 5.460 5.509 -0.049 RESID 80 (K): C 176.538 176.538 175.751 0.787 RESID 80 (K): CA 53.988 53.988 55.027 -1.039 RESID 80 (K): CB 35.754 35.754 35.336 0.418 RESID 80 (K): H 8.414 8.414 8.461 -0.047 RESID 81 (A): N 121.171 121.171 126.726 -5.555 RESID 81 (A): HA 4.738 4.738 4.586 0.152 RESID 81 (A): C 175.290 175.290 175.061 0.229 RESID 81 (A): CA 51.262 51.262 51.197 0.065 RESID 81 (A): CB 22.568 22.568 21.963 0.605 RESID 81 (A): H 8.525 8.525 8.911 -0.386 RESID 82 (T): N 117.970 117.970 115.926 2.044 RESID 82 (T): HA 4.292 4.292 4.639 -0.347 RESID 82 (T): C 172.556 172.556 173.394 -0.838 RESID 82 (T): CA 61.640 61.640 61.478 0.162 RESID 82 (T): CB 68.485 68.485 69.688 -1.203 RESID 82 (T): H 8.448 8.448 8.414 0.034 RESID 83 (V): N 131.564 131.564 124.165 7.399 RESID 83 (V): HA 3.784 3.784 4.582 -0.798 RESID 83 (V): C 174.167 174.167 174.659 -0.492 RESID 83 (V): CA 62.059 62.059 60.722 1.337 RESID 83 (V): CB 31.076 31.076 33.934 -2.858 RESID 83 (V): H 9.722 9.722 8.018 1.704 RESID 84 (K): N 125.930 125.930 124.376 1.554 RESID 84 (K): HA 4.851 4.851 4.754 0.097 RESID 84 (K): C 175.025 175.025 174.194 0.831 RESID 84 (K): CA 54.213 54.213 54.201 0.012 RESID 84 (K): CB 35.076 35.076 35.584 -0.508 RESID 84 (K): H 8.541 8.541 9.243 -0.702 RESID 85 (M): N 119.366 119.366 119.718 -0.352 RESID 85 (M): HA 5.517 5.517 5.169 0.348 RESID 85 (M): C 175.698 175.698 175.294 0.404 RESID 85 (M): CA 54.256 54.256 54.595 -0.339 RESID 85 (M): CB 35.406 35.406 36.494 -1.088 RESID 85 (M): H 8.992 8.992 8.384 0.608 RESID 86 (E): N 125.741 125.741 121.477 4.264 RESID 86 (E): HA 4.654 4.654 4.651 0.003 RESID 86 (E): C 177.223 177.223 176.916 0.307 RESID 86 (E): CA 54.213 54.213 55.521 -1.308 RESID 86 (E): CB 31.578 31.578 29.940 1.638 RESID 86 (E): H 9.063 9.063 9.226 -0.163 RESID 87 (G): N 117.720 117.720 113.406 4.314 RESID 87 (G): C 175.275 175.275 175.270 0.005 RESID 87 (G): CA 46.902 46.902 45.045 1.857 RESID 87 (G): H 9.300 9.300 8.947 0.353 RESID 88 (G): N 109.070 109.070 104.949 4.121 RESID 88 (G): C 172.863 172.863 173.634 -0.771 RESID 88 (G): CA 44.853 44.853 44.898 -0.045 RESID 88 (G): H 8.739 8.739 8.432 0.307 RESID 89 (K): N 120.150 120.150 119.227 0.923 RESID 89 (K): HA 5.113 5.113 5.175 -0.062 RESID 89 (K): C 175.487 175.487 175.780 -0.293 RESID 89 (K): CA 54.363 54.363 54.475 -0.112 RESID 89 (K): CB 33.753 33.753 34.464 -0.711 RESID 89 (K): H 7.853 7.853 7.175 0.678 RESID 90 (I): N 124.537 124.537 126.176 -1.639 RESID 90 (I): HA 4.489 4.489 4.373 0.116 RESID 90 (I): C 175.679 175.679 175.140 0.539 RESID 90 (I): CA 60.930 60.930 61.450 -0.520 RESID 90 (I): CB 38.367 38.367 37.698 0.669 RESID 90 (I): H 9.081 9.081 9.169 -0.088 RESID 91 (V): N 124.871 124.871 128.304 -3.433 RESID 91 (V): HA 4.591 4.591 5.278 -0.687 RESID 91 (V): C 173.890 173.890 173.458 0.432 RESID 91 (V): CA 60.743 60.743 58.637 2.106 RESID 91 (V): CB 35.279 35.279 35.537 -0.258 RESID 91 (V): H 8.786 8.786 8.884 -0.098 RESID 92 (A): N 129.590 129.590 130.655 -1.065 RESID 92 (A): HA 4.563 4.563 4.689 -0.126 RESID 92 (A): C 173.855 173.855 175.194 -1.339 RESID 92 (A): CA 49.864 49.864 49.756 0.108 RESID 92 (A): CB 21.948 21.948 22.009 -0.060 RESID 92 (A): H 9.228 9.228 8.969 0.259 RESID 93 (D): N 121.654 121.654 122.480 -0.826 RESID 93 (D): HA 5.342 5.342 4.801 0.541 RESID 93 (D): C 173.521 173.521 174.629 -1.108 RESID 93 (D): CA 53.658 53.658 53.886 -0.228 RESID 93 (D): CB 44.462 44.462 42.405 2.057 RESID 93 (D): H 8.326 8.326 7.772 0.554 RESID 94 (F): N 122.296 122.296 123.281 -0.985 RESID 94 (F): HA 5.024 5.024 4.828 0.196 RESID 94 (F): CA 53.952 53.952 55.579 -1.627 RESID 94 (F): CB 38.958 38.958 42.580 -3.622 RESID 94 (F): H 8.776 8.776 7.904 0.872 RESID 95 (P): HA 4.396 4.396 4.472 -0.076 RESID 95 (P): C 177.375 177.375 176.906 0.469 RESID 95 (P): CA 64.386 64.386 63.987 0.399 RESID 95 (P): CB 30.432 30.432 31.133 -0.701 RESID 96 (N): N 120.924 120.924 119.940 0.984 RESID 96 (N): HA 4.619 4.619 4.325 0.294 RESID 96 (N): C 174.189 174.189 173.592 0.597 RESID 96 (N): CA 53.442 53.442 54.512 -1.070 RESID 96 (N): CB 38.069 38.069 37.930 0.139 RESID 96 (N): H 9.183 9.183 9.072 0.111 RESID 97 (Y): N 120.943 120.943 119.824 1.119 RESID 97 (Y): HA 4.804 4.804 5.778 -0.974 RESID 97 (Y): C 172.713 172.713 173.869 -1.156 RESID 97 (Y): CA 59.314 59.314 56.606 2.708 RESID 97 (Y): CB 40.512 40.512 41.213 -0.701 RESID 97 (Y): H 8.066 8.066 7.479 0.587 RESID 98 (H): N 128.370 128.370 128.135 0.235 RESID 98 (H): HA 5.466 5.466 5.208 0.258 RESID 98 (H): C 172.821 172.821 173.553 -0.732 RESID 98 (H): CA 54.311 54.311 54.920 -0.609 RESID 98 (H): CB 31.053 31.053 32.226 -1.173 RESID 98 (H): H 8.786 8.786 8.867 -0.081 RESID 99 (H): N 130.146 130.146 128.955 1.191 RESID 99 (H): HA 5.689 5.689 5.629 0.060 RESID 99 (H): C 173.405 173.405 174.279 -0.874 RESID 99 (H): CA 55.101 55.101 54.249 0.852 RESID 99 (H): CB 34.888 34.888 31.627 3.261 RESID 99 (H): H 8.963 8.963 8.292 0.671 RESID 100 (T): N 117.843 117.843 119.930 -2.087 RESID 100 (T): HA 5.597 5.597 5.652 -0.055 RESID 100 (T): C 172.563 172.563 172.866 -0.303 RESID 100 (T): CA 57.863 57.863 59.553 -1.690 RESID 100 (T): CB 71.830 71.830 71.507 0.323 RESID 100 (T): H 8.871 8.871 8.863 0.008 RESID 101 (A): N 121.591 121.591 127.287 -5.696 RESID 101 (A): HA 5.318 5.318 5.394 -0.076 RESID 101 (A): C 175.540 175.540 175.538 0.002 RESID 101 (A): CA 50.320 50.320 50.112 0.208 RESID 101 (A): CB 22.819 22.819 22.340 0.479 RESID 101 (A): H 8.825 8.825 9.165 -0.340 RESID 102 (E): N 118.491 118.491 120.467 -1.976 RESID 102 (E): HA 5.194 5.194 4.989 0.205 RESID 102 (E): C 172.497 172.497 174.171 -1.674 RESID 102 (E): CA 53.879 53.879 54.568 -0.689 RESID 102 (E): H 8.785 8.785 8.304 0.481 RESID 103 (I): N 121.813 121.813 120.577 1.236 RESID 103 (I): HA 5.129 5.129 5.098 0.031 RESID 103 (I): C 177.119 177.119 175.933 1.186 RESID 103 (I): CA 56.631 56.631 59.138 -2.507 RESID 103 (I): CB 34.564 34.564 37.887 -3.323 RESID 103 (I): H 8.442 8.442 8.459 -0.017 RESID 104 (S): N 122.295 122.295 123.536 -1.241 RESID 104 (S): HA 4.783 4.783 4.589 0.194 RESID 104 (S): CA 55.521 55.521 57.620 -2.099 RESID 104 (S): CB 63.426 63.426 63.844 -0.418 RESID 104 (S): H 9.119 9.119 8.911 0.208 RESID 105 (G): C 175.730 175.730 174.869 0.861 RESID 105 (G): CA 46.925 46.925 44.874 2.051 RESID 106 (G): N 105.123 105.123 104.889 0.234 RESID 106 (G): C 173.229 173.229 172.998 0.231 RESID 106 (G): CA 44.771 44.771 45.214 -0.443 RESID 106 (G): H 8.476 8.476 8.390 0.086 RESID 107 (K): N 119.187 119.187 117.543 1.644 RESID 107 (K): HA 4.856 4.856 4.866 -0.010 RESID 107 (K): C 174.072 174.072 174.465 -0.393 RESID 107 (K): CA 54.240 54.240 54.654 -0.414 RESID 107 (K): CB 34.508 34.508 36.204 -1.696 RESID 107 (K): H 7.639 7.639 7.474 0.165 RESID 108 (L): N 122.725 122.725 125.345 -2.620 RESID 108 (L): HA 4.793 4.793 4.955 -0.162 RESID 108 (L): C 174.906 174.906 175.162 -0.256 RESID 108 (L): CA 54.275 54.275 53.239 1.036 RESID 108 (L): CB 42.801 42.801 42.490 0.311 RESID 108 (L): H 8.481 8.481 8.698 -0.217 RESID 109 (V): N 130.844 130.844 128.226 2.618 RESID 109 (V): HA 4.953 4.953 4.956 -0.003 RESID 109 (V): C 176.004 176.004 174.215 1.789 RESID 109 (V): CA 61.541 61.541 59.531 2.010 RESID 109 (V): CB 32.721 32.721 33.665 -0.944 RESID 109 (V): H 9.391 9.391 8.776 0.615 RESID 110 (E): N 130.618 130.618 129.509 1.109 RESID 110 (E): HA 5.393 5.393 5.277 0.116 RESID 110 (E): C 175.537 175.537 175.392 0.145 RESID 110 (E): CA 53.476 53.476 54.774 -1.298 RESID 110 (E): H 9.386 9.386 8.758 0.628 RESID 111 (I): N 126.952 126.952 126.325 0.627 RESID 111 (I): HA 4.910 4.910 4.788 0.122 RESID 111 (I): C 175.156 175.156 174.727 0.429 RESID 111 (I): CA 59.562 59.562 59.683 -0.121 RESID 111 (I): CB 39.029 39.029 40.445 -1.416 RESID 111 (I): H 8.912 8.912 9.034 -0.122 RESID 112 (S): N 125.389 125.389 124.629 0.760 RESID 112 (S): HA 5.524 5.524 5.349 0.175 RESID 112 (S): C 172.120 172.120 173.831 -1.711 RESID 112 (S): CA 55.756 55.756 56.014 -0.258 RESID 112 (S): CB 64.025 64.025 63.811 0.214 RESID 112 (S): H 9.495 9.495 9.055 0.440 RESID 113 (T): N 119.329 119.329 123.022 -3.693 RESID 113 (T): HA 5.633 5.633 5.322 0.311 RESID 113 (T): C 174.911 174.911 174.126 0.785 RESID 113 (T): CA 60.362 60.362 61.319 -0.957 RESID 113 (T): CB 70.377 70.377 69.759 0.618 RESID 113 (T): H 9.274 9.274 8.930 0.344 RESID 114 (S): N 121.027 121.027 120.758 0.269 RESID 114 (S): HA 4.479 4.479 5.684 -1.205 RESID 114 (S): C 174.507 174.507 174.682 -0.175 RESID 114 (S): CA 57.423 57.423 56.776 0.647 RESID 114 (S): CB 64.798 64.798 65.358 -0.560 RESID 114 (S): H 8.657 8.657 9.048 -0.391 RESID 115 (S): N 122.405 122.405 121.999 0.406 RESID 115 (S): HA 4.092 4.092 4.192 -0.100 RESID 115 (S): C 174.387 174.387 174.398 -0.011 RESID 115 (S): CA 58.417 58.417 59.843 -1.426 RESID 115 (S): CB 61.860 61.860 61.505 0.355 RESID 115 (S): H 9.265 9.265 9.236 0.029 RESID 116 (G): N 103.741 103.741 103.654 0.087 RESID 116 (G): C 173.618 173.618 174.159 -0.541 RESID 116 (G): CA 44.584 44.584 44.723 -0.139 RESID 116 (G): H 8.730 8.730 8.519 0.211 RESID 117 (V): N 123.819 123.819 124.478 -0.659 RESID 117 (V): HA 4.242 4.242 4.060 0.182 RESID 117 (V): C 173.712 173.712 175.008 -1.296 RESID 117 (V): CA 61.946 61.946 63.463 -1.517 RESID 117 (V): CB 32.244 32.244 32.625 -0.381 RESID 117 (V): H 8.177 8.177 7.703 0.474 RESID 118 (V): N 127.074 127.074 127.689 -0.615 RESID 118 (V): HA 4.519 4.519 4.341 0.178 RESID 118 (V): C 174.793 174.793 174.300 0.493 RESID 118 (V): CA 61.227 61.227 60.407 0.820 RESID 118 (V): CB 32.503 32.503 32.541 -0.038 RESID 118 (V): H 8.441 8.441 8.364 0.077 RESID 119 (Y): N 131.178 131.178 131.457 -0.279 RESID 119 (Y): HA 5.095 5.095 4.807 0.288 RESID 119 (Y): C 173.029 173.029 173.726 -0.697 RESID 119 (Y): CA 54.862 54.862 56.327 -1.465 RESID 119 (Y): CB 40.213 40.213 40.314 -0.101 RESID 119 (Y): H 9.315 9.315 9.015 0.300 RESID 120 (K): N 126.654 126.654 126.778 -0.124 RESID 120 (K): HA 4.922 4.922 5.022 -0.100 RESID 120 (K): C 173.813 173.813 174.304 -0.491 RESID 120 (K): CA 53.685 53.685 54.478 -0.793 RESID 120 (K): CB 36.014 36.014 36.242 -0.228 RESID 120 (K): H 7.342 7.342 8.690 -1.348 RESID 121 (R): N 124.124 124.124 121.658 2.466 RESID 121 (R): HA 4.798 4.798 4.660 0.138 RESID 121 (R): C 174.874 174.874 174.468 0.406 RESID 121 (R): CB 34.257 34.257 33.142 1.115 RESID 121 (R): H 9.087 9.087 8.685 0.402 RESID 122 (T): N 122.859 122.859 120.913 1.946 RESID 122 (T): HA 5.224 5.224 5.118 0.106 RESID 122 (T): C 174.321 174.321 174.002 0.319 RESID 122 (T): CA 62.177 62.177 61.467 0.710 RESID 122 (T): CB 69.459 69.459 70.562 -1.103 RESID 122 (T): H 9.358 9.358 8.120 1.238 RESID 123 (S): N 123.389 123.389 121.308 2.081 RESID 123 (S): HA 5.196 5.196 5.425 -0.229 RESID 123 (S): C 172.464 172.464 173.606 -1.142 RESID 123 (S): CA 57.571 57.571 57.310 0.261 RESID 123 (S): CB 65.697 65.697 66.444 -0.747 RESID 123 (S): H 9.749 9.749 9.200 0.549 RESID 124 (K): N 125.058 125.058 123.293 1.765 RESID 124 (K): HA 4.681 4.681 4.404 0.277 RESID 124 (K): C 175.141 175.141 175.384 -0.243 RESID 124 (K): CA 54.444 54.444 56.412 -1.968 RESID 124 (K): CB 33.492 33.492 33.636 -0.144 RESID 124 (K): H 8.808 8.808 8.826 -0.018 RESID 125 (K): N 126.114 126.114 123.202 2.912 RESID 125 (K): HA 4.367 4.367 4.697 -0.330 RESID 125 (K): C 176.828 176.828 175.571 1.257 RESID 125 (K): CA 56.752 56.752 54.954 1.798 RESID 125 (K): CB 32.912 32.912 32.564 0.348 RESID 125 (K): H 9.215 9.215 8.501 0.714 RESID 126 (I): N 125.207 125.207 124.173 1.034 RESID 126 (I): HA 4.302 4.302 4.552 -0.250 RESID 126 (I): C 175.240 175.240 173.676 1.564 RESID 126 (I): CA 60.067 60.067 59.696 0.371 RESID 126 (I): CB 38.611 38.611 41.974 -3.363 RESID 126 (I): H 8.777 8.777 8.674 0.103 N HA C CA CB H RESID 3 (T): 2.416 -0.448 -1.243 -0.520 0.192 -0.243 RESID 4 (G): 1.001 ----- -2.770 -0.256 ----- 0.279 RESID 5 (K): -0.621 0.071 -0.462 -0.331 0.171 -0.021 RESID 6 (Y): -0.609 -0.257 -1.021 -0.906 -1.159 0.812 RESID 7 (E): 2.002 -0.448 -0.832 0.441 -1.041 0.844 RESID 8 (F): 3.104 0.351 -1.821 -0.626 1.687 -0.728 RESID 9 (E): 1.797 -0.319 -1.085 -0.359 0.204 0.624 RESID 10 (S): -1.364 -0.498 -0.814 0.601 -0.837 -0.219 RESID 11 (D): 0.561 0.264 0.522 -1.848 ----- 0.175 RESID 12 (E): -3.160 0.140 -0.177 ----- 1.296 -0.263 RESID 13 (N): -2.049 0.241 0.290 -0.934 0.299 -0.045 RESID 14 (Y): -2.716 -0.100 0.111 -0.135 0.244 0.811 RESID 15 (D): -1.995 -0.208 0.293 -1.002 0.208 -0.697 RESID 16 (D): -2.378 -0.035 0.204 -0.877 -1.018 0.196 RESID 17 (F): -0.734 -0.022 -0.650 0.868 0.812 -0.004 RESID 18 (V): -6.794 0.287 0.783 -1.856 -1.524 0.019 RESID 19 (K): 1.194 0.027 0.807 0.186 -0.080 -0.798 RESID 20 (K): 1.081 -0.050 0.407 -1.020 -1.804 0.282 RESID 21 (I): -2.753 0.154 0.143 -0.112 -1.177 0.014 RESID 22 (G): -0.081 ----- 0.303 0.761 ----- -0.083 RESID 23 (L): -1.863 -0.208 ----- -0.197 -0.581 -0.473 RESID 24 (P): ----- 0.044 0.398 -0.484 -0.384 ----- RESID 25 (A): -3.827 -0.052 -0.125 -0.208 -0.304 0.070 RESID 26 (D): -1.508 -0.036 0.627 -1.511 -2.636 0.226 RESID 27 (K): 3.780 -0.129 -1.280 0.637 -1.075 -0.158 RESID 28 (I): -2.606 -0.206 1.801 -0.870 -1.025 -0.663 RESID 29 (E): -0.881 0.151 -0.272 -0.783 -1.075 -0.703 RESID 30 (M): -1.171 -0.186 0.427 1.181 0.231 -0.011 RESID 31 (G): -1.385 ----- -1.222 0.908 ----- -0.470 RESID 32 (R): 1.230 -1.208 0.271 1.573 -1.624 -0.355 RESID 33 (N): 11.364 0.552 0.062 -0.180 -0.797 0.522 RESID 34 (C): -1.291 -0.330 0.508 -1.168 -2.495 -0.151 RESID 35 (K): 6.178 -0.037 0.066 -0.339 -1.269 0.197 RESID 36 (I): 0.643 -0.642 1.063 3.791 1.939 -0.549 RESID 37 (V): 1.779 -0.054 -0.960 -0.376 0.494 -0.638 RESID 38 (T): 2.701 -0.022 -0.207 0.358 1.042 0.078 RESID 39 (E): -1.967 0.551 -0.586 -1.742 1.927 1.161 RESID 40 (V): -1.690 -0.355 0.634 -0.303 1.161 0.387 RESID 41 (V): -1.344 -0.230 -0.759 1.542 0.306 -0.204 RESID 42 (Q): 4.153 0.315 -0.596 -2.610 0.301 -0.344 RESID 43 (N): -1.352 -0.025 0.038 -0.536 0.433 0.711 RESID 44 (G): 3.031 ----- -1.758 0.177 ----- 0.648 RESID 45 (N): 2.462 0.152 1.146 -0.173 -1.814 0.643 RESID 46 (D): -0.036 -0.006 0.382 0.863 -0.677 0.373 RESID 47 (F): -3.784 -0.214 1.373 1.006 2.491 0.696 RESID 48 (T): 2.818 0.028 -1.645 1.995 -0.188 0.426 RESID 49 (W): 5.497 -0.129 0.895 0.947 -0.381 0.427 RESID 50 (T): 8.252 1.099 0.254 -0.653 0.808 1.378 RESID 51 (Q): -2.194 -0.135 0.622 1.817 -1.281 0.121 RESID 52 (H): -2.833 0.133 0.709 -0.979 -2.500 0.417 RESID 53 (F): 3.858 -0.381 ----- 2.578 -0.885 0.121 RESID 54 (P): ----- -0.041 0.772 -0.035 -0.548 ----- RESID 55 (G): 1.002 ----- 1.083 0.181 ----- 0.373 RESID 56 (G): 0.203 ----- 1.230 -0.152 ----- 0.581 RESID 57 (R): 5.320 -0.045 0.920 -0.198 0.651 -0.054 RESID 58 (T): 5.008 0.593 -0.347 1.423 -0.051 0.508 RESID 59 (T): 5.635 -0.237 -0.463 0.533 -1.271 0.413 RESID 60 (T): 2.838 -0.100 -1.002 0.471 -1.733 0.401 RESID 61 (N): 1.248 0.352 0.470 -0.506 2.166 -0.113 RESID 62 (S): 3.346 0.427 -0.530 -0.410 -0.665 0.491 RESID 63 (F): -0.939 -0.001 -1.113 -0.651 -1.880 0.059 RESID 64 (T): 1.257 0.694 0.485 -1.101 1.222 0.972 RESID 65 (I): -0.139 0.195 -0.953 -2.433 -0.858 -0.075 RESID 66 (D): -7.767 -0.132 0.259 1.348 -2.104 -0.085 RESID 67 (K): 1.991 0.189 0.169 -0.653 -1.179 0.438 RESID 68 (E): 5.127 -0.325 -0.188 1.745 ----- 0.211 RESID 69 (A): 4.953 0.303 0.393 -0.385 -0.665 -0.025 RESID 70 (D): -1.446 -0.265 0.103 -0.365 -0.927 -0.408 RESID 71 (M): 2.731 0.062 0.716 0.145 3.263 0.169 RESID 72 (E): -1.142 0.008 0.976 -0.482 0.795 1.127 RESID 73 (T): -7.081 -0.188 0.993 -0.716 -0.811 0.010 RESID 74 (M): -2.612 0.372 0.501 1.969 ----- -0.478 RESID 75 (G): -0.419 ----- -1.298 -0.849 ----- 0.535 RESID 76 (G): -0.671 ----- -1.094 -0.213 ----- 0.047 RESID 77 (R): 0.326 -0.159 0.696 0.255 -0.575 -0.459 RESID 78 (K): 1.368 0.016 0.753 -0.443 -0.755 0.098 RESID 79 (F): -2.030 -0.094 -1.742 -0.556 -1.153 0.192 RESID 80 (K): 0.092 -0.049 0.787 -1.039 0.418 -0.047 RESID 81 (A): -5.555 0.152 0.229 0.065 0.605 -0.386 RESID 82 (T): 2.044 -0.347 -0.838 0.162 -1.203 0.034 RESID 83 (V): 7.399 -0.798 -0.492 1.337 -2.858 1.704 RESID 84 (K): 1.554 0.097 0.831 0.012 -0.508 -0.702 RESID 85 (M): -0.352 0.348 0.404 -0.339 -1.088 0.608 RESID 86 (E): 4.264 0.003 0.307 -1.308 1.638 -0.163 RESID 87 (G): 4.314 ----- 0.005 1.857 ----- 0.353 RESID 88 (G): 4.121 ----- -0.771 -0.045 ----- 0.307 RESID 89 (K): 0.923 -0.062 -0.293 -0.112 -0.711 0.678 RESID 90 (I): -1.639 0.116 0.539 -0.520 0.669 -0.088 RESID 91 (V): -3.433 -0.687 0.432 2.106 -0.258 -0.098 RESID 92 (A): -1.065 -0.126 -1.339 0.108 -0.060 0.259 RESID 93 (D): -0.826 0.541 -1.108 -0.228 2.057 0.554 RESID 94 (F): -0.985 0.196 ----- -1.627 -3.622 0.872 RESID 95 (P): ----- -0.076 0.469 0.399 -0.701 ----- RESID 96 (N): 0.984 0.294 0.597 -1.070 0.139 0.111 RESID 97 (Y): 1.119 -0.974 -1.156 2.708 -0.701 0.587 RESID 98 (H): 0.235 0.258 -0.732 -0.609 -1.173 -0.081 RESID 99 (H): 1.191 0.060 -0.874 0.852 3.261 0.671 RESID 100 (T): -2.087 -0.055 -0.303 -1.690 0.323 0.008 RESID 101 (A): -5.696 -0.076 0.002 0.208 0.479 -0.340 RESID 102 (E): -1.976 0.205 -1.674 -0.689 ----- 0.481 RESID 103 (I): 1.236 0.031 1.186 -2.507 -3.323 -0.017 RESID 104 (S): -1.241 0.194 ----- -2.099 -0.418 0.208 RESID 105 (G): ----- ----- 0.861 2.051 ----- ----- RESID 106 (G): 0.234 ----- 0.231 -0.443 ----- 0.086 RESID 107 (K): 1.644 -0.010 -0.393 -0.414 -1.696 0.165 RESID 108 (L): -2.620 -0.162 -0.256 1.036 0.311 -0.217 RESID 109 (V): 2.618 -0.003 1.789 2.010 -0.944 0.615 RESID 110 (E): 1.109 0.116 0.145 -1.298 ----- 0.628 RESID 111 (I): 0.627 0.122 0.429 -0.121 -1.416 -0.122 RESID 112 (S): 0.760 0.175 -1.711 -0.258 0.214 0.440 RESID 113 (T): -3.693 0.311 0.785 -0.957 0.618 0.344 RESID 114 (S): 0.269 -1.205 -0.175 0.647 -0.560 -0.391 RESID 115 (S): 0.406 -0.100 -0.011 -1.426 0.355 0.029 RESID 116 (G): 0.087 ----- -0.541 -0.139 ----- 0.211 RESID 117 (V): -0.659 0.182 -1.296 -1.517 -0.381 0.474 RESID 118 (V): -0.615 0.178 0.493 0.820 -0.038 0.077 RESID 119 (Y): -0.279 0.288 -0.697 -1.465 -0.101 0.300 RESID 120 (K): -0.124 -0.100 -0.491 -0.793 -0.228 -1.348 RESID 121 (R): 2.466 0.138 0.406 ----- 1.115 0.402 RESID 122 (T): 1.946 0.106 0.319 0.710 -1.103 1.238 RESID 123 (S): 2.081 -0.229 -1.142 0.261 -0.747 0.549 RESID 124 (K): 1.765 0.277 -0.243 -1.968 -0.144 -0.018 RESID 125 (K): 2.912 -0.330 1.257 1.798 0.348 0.714 RESID 126 (I): 1.034 -0.250 1.564 0.371 -3.363 0.103 DATA CS_STAT_INFO N RMS: 3.047 ppm Count: 121 Average Difference: -0.381 +/- 3.036 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 138 Average Difference: -0.013 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 121 Average Difference: 0.041 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 123 Average Difference: 0.068 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 107 Average Difference: 0.317 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 121 Average Difference: -0.173 +/- 0.493 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 118.849 -4.428 RESID 2 (F): HA 4.205 4.205 4.991 -0.786 RESID 2 (F): C 177.675 177.675 176.314 1.361 RESID 2 (F): CA 59.748 59.748 57.398 2.349 RESID 2 (F): CB 41.014 41.014 39.814 1.200 RESID 2 (F): H 9.501 9.501 8.398 1.103 RESID 3 (T): N 118.304 118.304 117.128 1.176 RESID 3 (T): HA 4.021 4.021 4.468 -0.447 RESID 3 (T): C 173.811 173.811 174.678 -0.867 RESID 3 (T): CA 63.646 63.646 63.768 -0.122 RESID 3 (T): CB 69.230 69.230 68.957 0.273 RESID 3 (T): H 7.721 7.721 8.034 -0.313 RESID 4 (G): N 113.320 113.320 111.234 2.086 RESID 4 (G): C 169.382 169.382 171.746 -2.364 RESID 4 (G): CA 44.343 44.343 44.563 -0.220 RESID 4 (G): H 8.881 8.881 8.529 0.352 RESID 5 (K): N 120.330 120.330 120.212 0.118 RESID 5 (K): HA 5.255 5.255 5.267 -0.012 RESID 5 (K): C 174.306 174.306 174.850 -0.544 RESID 5 (K): CA 54.232 54.232 54.323 -0.091 RESID 5 (K): CB 35.137 35.137 35.301 -0.164 RESID 5 (K): H 7.914 7.914 7.869 0.045 RESID 6 (Y): N 122.260 122.260 122.226 0.034 RESID 6 (Y): HA 5.617 5.617 5.822 -0.205 RESID 6 (Y): C 174.519 174.519 175.611 -1.092 RESID 6 (Y): CA 55.158 55.158 56.074 -0.916 RESID 6 (Y): CB 41.637 41.637 42.713 -1.076 RESID 6 (Y): H 9.736 9.736 8.921 0.815 RESID 7 (E): N 122.025 122.025 120.008 2.017 RESID 7 (E): HA 5.096 5.096 5.329 -0.233 RESID 7 (E): C 174.888 174.888 175.413 -0.525 RESID 7 (E): CA 53.988 53.988 54.072 -0.084 RESID 7 (E): CB 33.716 33.716 34.848 -1.132 RESID 7 (E): H 9.461 9.461 8.608 0.853 RESID 8 (F): N 126.529 126.529 124.429 2.100 RESID 8 (F): HA 4.599 4.599 4.258 0.341 RESID 8 (F): C 172.999 172.999 174.682 -1.683 RESID 8 (F): CA 59.847 59.847 60.468 -0.621 RESID 8 (F): CB 40.687 40.687 39.055 1.632 RESID 8 (F): H 7.986 7.986 8.691 -0.705 RESID 9 (E): N 129.046 129.046 126.361 2.685 RESID 9 (E): HA 4.306 4.306 4.565 -0.259 RESID 9 (E): C 174.528 174.528 176.271 -1.743 RESID 9 (E): CA 56.545 56.545 57.225 -0.680 RESID 9 (E): CB 32.798 32.798 31.884 0.914 RESID 9 (E): H 9.151 9.151 8.689 0.462 RESID 10 (S): N 111.041 111.041 113.286 -2.245 RESID 10 (S): HA 4.258 4.258 4.940 -0.682 RESID 10 (S): C 171.216 171.216 171.822 -0.606 RESID 10 (S): CA 57.930 57.930 57.734 0.196 RESID 10 (S): CB 64.720 64.720 66.109 -1.389 RESID 10 (S): H 7.612 7.612 7.827 -0.215 RESID 11 (D): N 118.058 118.058 119.544 -1.486 RESID 11 (D): HA 5.500 5.500 5.351 0.149 RESID 11 (D): C 174.845 174.845 174.974 -0.129 RESID 11 (D): CA 51.633 51.633 53.238 -1.605 RESID 11 (D): H 8.632 8.632 8.364 0.268 RESID 12 (E): N 117.523 117.523 120.581 -3.058 RESID 12 (E): HA 4.782 4.782 4.639 0.143 RESID 12 (E): C 175.293 175.293 176.187 -0.894 RESID 12 (E): CB 33.450 33.450 33.286 0.164 RESID 12 (E): H 8.562 8.562 8.812 -0.250 RESID 13 (N): N 118.877 118.877 121.026 -2.149 RESID 13 (N): HA 4.742 4.742 4.494 0.248 RESID 13 (N): C 175.303 175.303 175.171 0.132 RESID 13 (N): CA 53.373 53.373 54.425 -1.052 RESID 13 (N): CB 37.207 37.207 36.910 0.297 RESID 13 (N): H 9.110 9.110 9.134 -0.024 RESID 14 (Y): N 118.061 118.061 120.644 -2.583 RESID 14 (Y): HA 4.015 4.015 4.146 -0.131 RESID 14 (Y): C 176.581 176.581 176.412 0.169 RESID 14 (Y): CA 62.797 62.797 62.863 -0.066 RESID 14 (Y): CB 38.998 38.998 38.698 0.300 RESID 14 (Y): H 8.731 8.731 8.418 0.313 RESID 15 (D): N 115.317 115.317 118.293 -2.976 RESID 15 (D): HA 4.112 4.112 4.286 -0.174 RESID 15 (D): C 178.333 178.333 178.230 0.103 RESID 15 (D): CA 57.819 57.819 58.083 -0.264 RESID 15 (D): CB 40.410 40.410 39.668 0.742 RESID 15 (D): H 8.316 8.316 9.059 -0.743 RESID 16 (D): N 117.774 117.774 120.330 -2.556 RESID 16 (D): HA 4.392 4.392 4.441 -0.049 RESID 16 (D): C 178.597 178.597 178.118 0.479 RESID 16 (D): CA 56.348 56.348 57.313 -0.965 RESID 16 (D): CB 39.883 39.883 40.523 -0.640 RESID 16 (D): H 8.449 8.449 8.473 -0.024 RESID 17 (F): N 120.363 120.363 121.206 -0.843 RESID 17 (F): HA 4.068 4.068 4.086 -0.018 RESID 17 (F): C 176.755 176.755 176.843 -0.088 RESID 17 (F): CA 61.840 61.840 61.154 0.686 RESID 17 (F): CB 39.794 39.794 39.067 0.727 RESID 17 (F): H 7.931 7.931 8.197 -0.266 RESID 18 (V): N 110.180 110.180 116.774 -6.594 RESID 18 (V): HA 3.595 3.595 3.334 0.261 RESID 18 (V): C 178.434 178.434 177.571 0.863 RESID 18 (V): CA 64.697 64.697 66.550 -1.853 RESID 18 (V): CB 29.602 29.602 31.068 -1.466 RESID 18 (V): H 8.294 8.294 8.370 -0.076 RESID 19 (K): N 119.749 119.749 118.183 1.566 RESID 19 (K): HA 4.108 4.108 4.119 -0.011 RESID 19 (K): C 179.796 179.796 178.929 0.867 RESID 19 (K): CA 58.320 58.320 57.700 0.620 RESID 19 (K): CB 31.918 31.918 31.922 -0.003 RESID 19 (K): H 7.382 7.382 7.894 -0.512 RESID 20 (K): N 121.187 121.187 120.077 1.110 RESID 20 (K): HA 4.071 4.071 4.126 -0.055 RESID 20 (K): C 179.071 179.071 178.644 0.427 RESID 20 (K): CA 57.347 57.347 58.330 -0.983 RESID 20 (K): CB 30.633 30.633 32.464 -1.831 RESID 20 (K): H 7.718 7.718 7.388 0.330 RESID 21 (I): N 109.363 109.363 112.301 -2.938 RESID 21 (I): HA 4.212 4.212 4.010 0.202 RESID 21 (I): C 176.366 176.366 176.271 0.095 RESID 21 (I): CA 61.610 61.610 61.806 -0.196 RESID 21 (I): CB 36.968 36.968 38.183 -1.215 RESID 21 (I): H 7.591 7.591 7.646 -0.055 RESID 22 (G): N 107.961 107.961 108.077 -0.116 RESID 22 (G): C 174.877 174.877 174.495 0.382 RESID 22 (G): CA 45.510 45.510 44.630 0.880 RESID 22 (G): H 7.260 7.260 7.439 -0.179 RESID 23 (L): N 120.597 120.597 122.474 -1.877 RESID 23 (L): HA 4.207 4.207 4.385 -0.178 RESID 23 (L): CA 52.923 52.923 53.143 -0.220 RESID 23 (L): CB 42.241 42.241 42.674 -0.433 RESID 23 (L): H 7.314 7.314 7.727 -0.413 RESID 24 (P): HA 4.537 4.537 4.481 0.056 RESID 24 (P): C 177.702 177.702 177.228 0.474 RESID 24 (P): CA 61.891 61.891 62.426 -0.535 RESID 24 (P): CB 32.260 32.260 32.635 -0.375 RESID 25 (A): N 123.142 123.142 128.232 -5.090 RESID 25 (A): HA 3.935 3.935 3.998 -0.063 RESID 25 (A): C 179.461 179.461 179.463 -0.002 RESID 25 (A): CA 55.314 55.314 55.599 -0.285 RESID 25 (A): CB 18.220 18.220 18.541 -0.321 RESID 25 (A): H 8.738 8.738 8.722 0.016 RESID 26 (D): N 115.440 115.440 117.430 -1.990 RESID 26 (D): HA 4.379 4.379 4.330 0.049 RESID 26 (D): C 179.291 179.291 178.588 0.703 RESID 26 (D): CA 56.015 56.015 57.797 -1.782 RESID 26 (D): CB 38.136 38.136 40.286 -2.151 RESID 26 (D): H 8.971 8.971 8.803 0.168 RESID 27 (K): N 122.292 122.292 117.947 4.345 RESID 27 (K): HA 4.160 4.160 4.323 -0.163 RESID 27 (K): C 177.758 177.758 178.634 -0.876 RESID 27 (K): CA 58.022 58.022 56.923 1.099 RESID 27 (K): CB 31.334 31.334 32.463 -1.129 RESID 27 (K): H 7.434 7.434 7.548 -0.114 RESID 28 (I): N 119.737 119.737 122.257 -2.520 RESID 28 (I): HA 3.586 3.586 3.770 -0.184 RESID 28 (I): C 180.386 180.386 178.508 1.878 RESID 28 (I): CA 65.027 65.027 66.009 -0.982 RESID 28 (I): CB 37.002 37.002 38.114 -1.111 RESID 28 (I): H 8.016 8.016 8.439 -0.423 RESID 29 (E): N 117.216 117.216 117.569 -0.353 RESID 29 (E): HA 4.294 4.294 4.079 0.215 RESID 29 (E): C 179.024 179.024 179.169 -0.145 RESID 29 (E): CA 58.139 58.139 59.035 -0.896 RESID 29 (E): CB 28.028 28.028 29.450 -1.422 RESID 29 (E): H 7.755 7.755 8.043 -0.288 RESID 30 (M): N 119.183 119.183 119.663 -0.480 RESID 30 (M): HA 4.194 4.194 4.428 -0.234 RESID 30 (M): C 177.683 177.683 177.202 0.481 RESID 30 (M): CA 58.150 58.150 57.543 0.607 RESID 30 (M): CB 33.162 33.162 32.963 0.199 RESID 30 (M): H 7.659 7.659 7.655 0.004 RESID 31 (G): N 102.603 102.603 106.791 -4.188 RESID 31 (G): C 172.264 172.264 173.163 -0.899 RESID 31 (G): CA 45.433 45.433 44.695 0.738 RESID 31 (G): H 7.839 7.839 8.194 -0.355 RESID 32 (R): N 121.453 121.453 120.498 0.955 RESID 32 (R): HA 3.072 3.072 4.199 -1.127 RESID 32 (R): C 175.932 175.932 175.552 0.380 RESID 32 (R): CA 56.894 56.894 55.481 1.413 RESID 32 (R): CB 29.004 29.004 30.946 -1.942 RESID 32 (R): H 6.954 6.954 7.373 -0.419 RESID 33 (N): N 127.905 127.905 117.261 10.644 RESID 33 (N): HA 4.066 4.066 3.976 0.090 RESID 33 (N): C 173.939 173.939 174.403 -0.464 RESID 33 (N): CA 53.539 53.539 54.159 -0.620 RESID 33 (N): CB 37.017 37.017 37.705 -0.688 RESID 33 (N): H 8.990 8.990 8.428 0.562 RESID 34 (C): N 116.649 116.649 116.658 -0.009 RESID 34 (C): HA 4.018 4.018 4.515 -0.497 RESID 34 (C): C 175.384 175.384 174.025 1.359 RESID 34 (C): CA 57.216 57.216 57.401 -0.185 RESID 34 (C): CB 27.200 27.200 30.576 -3.376 RESID 34 (C): H 7.443 7.443 7.352 0.091 RESID 35 (K): N 130.727 130.727 120.871 9.856 RESID 35 (K): HA 4.296 4.296 4.424 -0.128 RESID 35 (K): C 175.272 175.272 175.219 0.053 RESID 35 (K): CA 55.577 55.577 55.503 0.074 RESID 35 (K): CB 29.487 29.487 31.738 -2.251 RESID 35 (K): H 8.691 8.691 8.184 0.507 RESID 36 (I): N 125.658 125.658 125.904 -0.246 RESID 36 (I): HA 4.010 4.010 4.851 -0.841 RESID 36 (I): C 177.115 177.115 175.865 1.250 RESID 36 (I): CA 62.608 62.608 58.165 4.443 RESID 36 (I): CB 39.739 39.739 38.319 1.419 RESID 36 (I): H 7.658 7.658 8.277 -0.619 RESID 37 (V): N 130.730 130.730 128.509 2.221 RESID 37 (V): HA 5.105 5.105 5.118 -0.013 RESID 37 (V): C 175.295 175.295 176.104 -0.809 RESID 37 (V): CA 60.845 60.845 61.053 -0.208 RESID 37 (V): CB 33.716 33.716 33.052 0.664 RESID 37 (V): H 7.909 7.909 8.306 -0.397 RESID 38 (T): N 127.066 127.066 124.766 2.300 RESID 38 (T): HA 5.405 5.405 5.599 -0.194 RESID 38 (T): C 174.035 174.035 174.097 -0.062 RESID 38 (T): CA 61.303 61.303 60.896 0.407 RESID 38 (T): CB 70.474 70.474 69.877 0.596 RESID 38 (T): H 9.393 9.393 9.229 0.164 RESID 39 (E): N 126.804 126.804 129.290 -2.486 RESID 39 (E): HA 5.216 5.216 4.660 0.556 RESID 39 (E): C 174.379 174.379 174.866 -0.487 RESID 39 (E): CA 54.232 54.232 55.895 -1.663 RESID 39 (E): CB 32.531 32.531 30.908 1.623 RESID 39 (E): H 9.728 9.728 8.449 1.279 RESID 40 (V): N 125.405 125.405 125.930 -0.525 RESID 40 (V): HA 4.859 4.859 5.329 -0.470 RESID 40 (V): C 176.139 176.139 175.315 0.824 RESID 40 (V): CA 60.091 60.091 60.019 0.072 RESID 40 (V): CB 33.952 33.952 33.244 0.708 RESID 40 (V): H 9.326 9.326 8.963 0.363 RESID 41 (V): N 127.197 127.197 128.032 -0.835 RESID 41 (V): HA 4.144 4.144 4.318 -0.174 RESID 41 (V): C 173.604 173.604 174.226 -0.622 RESID 41 (V): CA 62.522 62.522 60.804 1.718 RESID 41 (V): CB 33.757 33.757 33.980 -0.223 RESID 41 (V): H 8.811 8.811 8.232 0.579 RESID 42 (Q): N 130.317 130.317 127.271 3.046 RESID 42 (Q): HA 4.430 4.430 4.078 0.352 RESID 42 (Q): C 174.239 174.239 174.861 -0.622 RESID 42 (Q): CA 52.960 52.960 55.906 -2.946 RESID 42 (Q): CB 29.877 29.877 28.757 1.120 RESID 42 (Q): H 8.345 8.345 8.760 -0.415 RESID 43 (N): N 125.513 125.513 127.229 -1.716 RESID 43 (N): HA 4.826 4.826 4.873 -0.047 RESID 43 (N): C 175.350 175.350 175.222 0.128 RESID 43 (N): CA 51.303 51.303 52.385 -1.082 RESID 43 (N): CB 39.051 39.051 38.891 0.160 RESID 43 (N): H 8.772 8.772 7.858 0.914 RESID 44 (G): N 115.694 115.694 111.267 4.427 RESID 44 (G): C 173.199 173.199 174.705 -1.506 RESID 44 (G): CA 46.964 46.964 47.180 -0.216 RESID 44 (G): H 9.187 9.187 8.469 0.718 RESID 45 (N): N 125.520 125.520 122.901 2.619 RESID 45 (N): HA 4.991 4.991 4.842 0.149 RESID 45 (N): C 173.822 173.822 173.051 0.771 RESID 45 (N): CA 52.215 52.215 52.470 -0.255 RESID 45 (N): CB 38.700 38.700 40.564 -1.864 RESID 45 (N): H 8.854 8.854 8.205 0.649 RESID 46 (D): N 120.842 120.842 121.403 -0.561 RESID 46 (D): HA 5.185 5.185 5.147 0.038 RESID 46 (D): C 174.705 174.705 174.505 0.200 RESID 46 (D): CA 53.658 53.658 52.983 0.675 RESID 46 (D): CB 41.025 41.025 41.477 -0.452 RESID 46 (D): H 7.921 7.921 7.811 0.110 RESID 47 (F): N 121.470 121.470 126.187 -4.717 RESID 47 (F): HA 5.161 5.161 5.069 0.092 RESID 47 (F): C 177.125 177.125 175.794 1.331 RESID 47 (F): CA 56.591 56.591 55.990 0.601 RESID 47 (F): CB 44.035 44.035 41.184 2.851 RESID 47 (F): H 9.263 9.263 8.442 0.821 RESID 48 (T): N 116.950 116.950 116.629 0.321 RESID 48 (T): HA 4.861 4.861 4.786 0.075 RESID 48 (T): C 172.499 172.499 173.880 -1.381 RESID 48 (T): CA 62.943 62.943 61.614 1.329 RESID 48 (T): CB 70.360 70.360 69.561 0.799 RESID 48 (T): H 8.831 8.831 8.346 0.485 RESID 49 (W): N 132.266 132.266 128.536 3.730 RESID 49 (W): HA 4.955 4.955 5.003 -0.048 RESID 49 (W): C 175.842 175.842 174.816 1.026 RESID 49 (W): CA 57.286 57.286 56.283 1.003 RESID 49 (W): CB 31.894 31.894 32.102 -0.209 RESID 49 (W): H 9.914 9.914 9.560 0.354 RESID 50 (T): N 131.707 131.707 123.515 8.192 RESID 50 (T): HA 5.928 5.928 5.075 0.853 RESID 50 (T): C 173.408 173.408 173.544 -0.136 RESID 50 (T): CA 60.993 60.993 61.421 -0.428 RESID 50 (T): CB 70.957 70.957 70.543 0.414 RESID 50 (T): H 9.524 9.524 8.295 1.229 RESID 51 (Q): N 124.680 124.680 125.200 -0.520 RESID 51 (Q): HA 5.056 5.056 5.142 -0.086 RESID 51 (Q): C 175.328 175.328 174.814 0.514 RESID 51 (Q): CA 56.309 56.309 54.270 2.039 RESID 51 (Q): CB 29.046 29.046 31.048 -2.002 RESID 51 (Q): H 9.456 9.456 9.294 0.162 RESID 52 (H): N 122.268 122.268 124.281 -2.013 RESID 52 (H): HA 5.051 5.051 4.988 0.063 RESID 52 (H): C 174.819 174.819 173.819 1.000 RESID 52 (H): CA 54.039 54.039 55.274 -1.235 RESID 52 (H): CB 29.432 29.432 31.919 -2.487 RESID 52 (H): H 9.534 9.534 9.014 0.520 RESID 53 (F): N 129.837 129.837 125.284 4.553 RESID 53 (F): HA 4.584 4.584 5.031 -0.447 RESID 53 (F): CA 56.312 56.312 53.498 2.814 RESID 53 (F): CB 40.660 40.660 42.078 -1.418 RESID 53 (F): H 8.641 8.641 8.509 0.132 RESID 54 (P): HA 4.291 4.291 4.352 -0.061 RESID 54 (P): C 177.389 177.389 176.624 0.765 RESID 54 (P): CA 63.569 63.569 63.599 -0.030 RESID 54 (P): CB 30.471 30.471 30.872 -0.401 RESID 55 (G): N 113.867 113.867 113.100 0.767 RESID 55 (G): C 175.164 175.164 174.067 1.097 RESID 55 (G): CA 45.258 45.258 45.078 0.180 RESID 55 (G): H 8.926 8.926 8.537 0.389 RESID 56 (G): N 108.877 108.877 108.609 0.268 RESID 56 (G): C 174.054 174.054 173.063 0.991 RESID 56 (G): CA 44.534 44.534 44.755 -0.221 RESID 56 (G): H 8.426 8.426 7.829 0.597 RESID 57 (R): N 123.871 123.871 118.723 5.148 RESID 57 (R): HA 4.483 4.483 4.430 0.053 RESID 57 (R): C 176.728 176.728 175.473 1.255 RESID 57 (R): CA 56.217 56.217 56.700 -0.483 RESID 57 (R): CB 31.388 31.388 30.790 0.598 RESID 57 (R): H 8.474 8.474 8.497 -0.023 RESID 58 (T): N 122.156 122.156 115.827 6.329 RESID 58 (T): HA 5.299 5.299 4.903 0.396 RESID 58 (T): C 174.092 174.092 174.275 -0.183 RESID 58 (T): CA 62.125 62.125 60.606 1.518 RESID 58 (T): CB 70.339 70.339 71.220 -0.881 RESID 58 (T): H 8.818 8.818 8.264 0.554 RESID 59 (T): N 127.287 127.287 122.020 5.267 RESID 59 (T): HA 4.505 4.505 4.665 -0.160 RESID 59 (T): C 172.626 172.626 172.620 0.006 RESID 59 (T): CA 62.163 62.163 61.949 0.214 RESID 59 (T): CB 70.565 70.565 72.100 -1.535 RESID 59 (T): H 9.281 9.281 8.725 0.556 RESID 60 (T): N 123.658 123.658 122.310 1.348 RESID 60 (T): HA 5.105 5.105 5.048 0.057 RESID 60 (T): C 172.453 172.453 173.430 -0.977 RESID 60 (T): CA 61.277 61.277 61.640 -0.363 RESID 60 (T): CB 70.432 70.432 70.835 -0.403 RESID 60 (T): H 8.952 8.952 8.534 0.418 RESID 61 (N): N 124.292 124.292 126.366 -2.074 RESID 61 (N): HA 5.384 5.384 5.096 0.288 RESID 61 (N): C 173.609 173.609 173.746 -0.137 RESID 61 (N): CA 52.190 52.190 52.663 -0.473 RESID 61 (N): CB 43.987 43.987 42.851 1.136 RESID 61 (N): H 8.848 8.848 9.281 -0.433 RESID 62 (S): N 118.046 118.046 116.868 1.178 RESID 62 (S): HA 5.659 5.659 5.256 0.403 RESID 62 (S): C 172.545 172.545 173.317 -0.772 RESID 62 (S): CA 56.974 56.974 57.227 -0.253 RESID 62 (S): CB 64.719 64.719 64.412 0.307 RESID 62 (S): H 8.986 8.986 8.715 0.271 RESID 63 (F): N 118.769 118.769 121.885 -3.116 RESID 63 (F): HA 5.016 5.016 5.031 -0.015 RESID 63 (F): C 172.500 172.500 173.642 -1.142 RESID 63 (F): CA 55.793 55.793 56.498 -0.705 RESID 63 (F): CB 39.459 39.459 41.662 -2.203 RESID 63 (F): H 8.514 8.514 8.203 0.311 RESID 64 (T): N 120.318 120.318 119.281 1.037 RESID 64 (T): HA 5.617 5.617 4.893 0.724 RESID 64 (T): C 175.240 175.240 174.610 0.630 RESID 64 (T): CA 60.409 60.409 61.032 -0.624 RESID 64 (T): CB 71.213 71.213 70.344 0.869 RESID 64 (T): H 9.743 9.743 8.603 1.140 RESID 65 (I): N 127.640 127.640 127.404 0.236 RESID 65 (I): HA 4.089 4.089 3.881 0.208 RESID 65 (I): C 176.477 176.477 177.425 -0.948 RESID 65 (I): CA 59.299 59.299 61.918 -2.619 RESID 65 (I): CB 35.445 35.445 36.215 -0.770 RESID 65 (I): H 8.961 8.961 9.033 -0.072 RESID 66 (D): N 117.361 117.361 124.778 -7.417 RESID 66 (D): HA 4.080 4.080 4.222 -0.142 RESID 66 (D): C 174.730 174.730 174.415 0.315 RESID 66 (D): CA 57.150 57.150 55.856 1.294 RESID 66 (D): CB 38.442 38.442 40.587 -2.145 RESID 66 (D): H 9.264 9.264 9.363 -0.099 RESID 67 (K): N 121.171 121.171 118.905 2.266 RESID 67 (K): HA 4.805 4.805 4.614 0.191 RESID 67 (K): C 175.115 175.115 174.529 0.586 RESID 67 (K): CA 53.900 53.900 54.520 -0.620 RESID 67 (K): CB 34.256 34.256 35.707 -1.451 RESID 67 (K): H 8.185 8.185 7.783 0.402 RESID 68 (E): N 130.373 130.373 126.399 3.974 RESID 68 (E): HA 4.194 4.194 4.385 -0.191 RESID 68 (E): C 175.449 175.449 175.572 -0.123 RESID 68 (E): CA 58.343 58.343 56.814 1.529 RESID 68 (E): H 8.879 8.879 8.789 0.090 RESID 69 (A): N 130.113 130.113 129.961 0.152 RESID 69 (A): HA 4.924 4.924 4.644 0.280 RESID 69 (A): C 175.797 175.797 175.261 0.536 RESID 69 (A): CA 50.151 50.151 50.587 -0.436 RESID 69 (A): CB 22.239 22.239 23.065 -0.826 RESID 69 (A): H 8.864 8.864 9.020 -0.156 RESID 70 (D): N 120.889 120.889 120.811 0.078 RESID 70 (D): HA 4.852 4.852 5.091 -0.239 RESID 70 (D): C 175.541 175.541 175.296 0.245 RESID 70 (D): CA 54.211 54.211 54.601 -0.390 RESID 70 (D): CB 41.052 41.052 42.468 -1.416 RESID 70 (D): H 8.319 8.319 8.659 -0.340 RESID 71 (M): N 125.005 125.005 122.027 2.978 RESID 71 (M): HA 4.743 4.743 4.654 0.089 RESID 71 (M): C 174.047 174.047 173.389 0.658 RESID 71 (M): CA 54.265 54.265 54.418 -0.153 RESID 71 (M): CB 39.844 39.844 37.339 2.505 RESID 71 (M): H 8.796 8.796 8.566 0.230 RESID 72 (E): N 118.909 118.909 119.598 -0.689 RESID 72 (E): HA 5.613 5.613 5.482 0.131 RESID 72 (E): C 176.109 176.109 175.382 0.727 RESID 72 (E): CA 53.790 53.790 54.721 -0.931 RESID 72 (E): CB 33.986 33.986 33.749 0.237 RESID 72 (E): H 9.225 9.225 8.875 0.350 RESID 73 (T): N 109.667 109.667 116.995 -7.328 RESID 73 (T): HA 4.538 4.538 4.629 -0.091 RESID 73 (T): C 176.660 176.660 176.079 0.581 RESID 73 (T): CA 59.666 59.666 60.755 -1.089 RESID 73 (T): CB 69.710 69.710 70.278 -0.569 RESID 73 (T): H 8.904 8.904 8.504 0.400 RESID 74 (M): N 117.519 117.519 117.946 -0.427 RESID 74 (M): HA 4.776 4.776 4.602 0.174 RESID 74 (M): C 176.641 176.641 177.106 -0.465 RESID 74 (M): CA 58.631 58.631 56.962 1.669 RESID 74 (M): H 8.206 8.206 8.498 -0.292 RESID 75 (G): N 103.810 103.810 105.110 -1.300 RESID 75 (G): C 173.956 173.956 175.046 -1.090 RESID 75 (G): CA 43.728 43.728 44.459 -0.731 RESID 75 (G): H 8.067 8.067 7.812 0.255 RESID 76 (G): N 108.498 108.498 109.124 -0.626 RESID 76 (G): C 173.267 173.267 174.482 -1.215 RESID 76 (G): CA 44.563 44.563 44.817 -0.254 RESID 76 (G): H 7.702 7.702 7.507 0.195 RESID 77 (R): N 121.161 121.161 120.635 0.526 RESID 77 (R): HA 4.348 4.348 4.512 -0.164 RESID 77 (R): C 176.083 176.083 175.530 0.553 RESID 77 (R): CA 55.350 55.350 55.075 0.275 RESID 77 (R): CB 30.904 30.904 31.369 -0.465 RESID 77 (R): H 7.328 7.328 7.628 -0.300 RESID 78 (K): N 126.790 126.790 125.204 1.586 RESID 78 (K): HA 5.147 5.147 5.018 0.129 RESID 78 (K): C 176.961 176.961 176.121 0.840 RESID 78 (K): CA 55.487 55.487 55.178 0.309 RESID 78 (K): CB 32.769 32.769 32.792 -0.023 RESID 78 (K): H 8.771 8.771 8.667 0.104 RESID 79 (F): N 119.480 119.480 121.874 -2.394 RESID 79 (F): HA 4.898 4.898 5.003 -0.105 RESID 79 (F): C 171.587 171.587 173.421 -1.834 RESID 79 (F): CA 55.817 55.817 56.315 -0.498 RESID 79 (F): CB 40.702 40.702 41.299 -0.597 RESID 79 (F): H 8.794 8.794 8.489 0.305 RESID 80 (K): N 119.760 119.760 119.536 0.224 RESID 80 (K): HA 5.460 5.460 5.377 0.083 RESID 80 (K): C 176.538 176.538 175.656 0.882 RESID 80 (K): CA 53.988 53.988 55.029 -1.040 RESID 80 (K): CB 35.754 35.754 35.654 0.100 RESID 80 (K): H 8.414 8.414 8.469 -0.055 RESID 81 (A): N 121.171 121.171 125.564 -4.393 RESID 81 (A): HA 4.738 4.738 4.599 0.139 RESID 81 (A): C 175.290 175.290 174.968 0.322 RESID 81 (A): CA 51.262 51.262 51.458 -0.195 RESID 81 (A): CB 22.568 22.568 22.005 0.563 RESID 81 (A): H 8.525 8.525 8.862 -0.337 RESID 82 (T): N 117.970 117.970 116.586 1.384 RESID 82 (T): HA 4.292 4.292 4.821 -0.529 RESID 82 (T): C 172.556 172.556 173.751 -1.195 RESID 82 (T): CA 61.640 61.640 61.654 -0.014 RESID 82 (T): CB 68.485 68.485 69.402 -0.917 RESID 82 (T): H 8.448 8.448 8.452 -0.004 RESID 83 (V): N 131.564 131.564 125.479 6.085 RESID 83 (V): HA 3.784 3.784 4.555 -0.771 RESID 83 (V): C 174.167 174.167 174.717 -0.550 RESID 83 (V): CA 62.059 62.059 60.626 1.433 RESID 83 (V): CB 31.076 31.076 33.527 -2.451 RESID 83 (V): H 9.722 9.722 7.920 1.802 RESID 84 (K): N 125.930 125.930 123.383 2.547 RESID 84 (K): HA 4.851 4.851 4.767 0.084 RESID 84 (K): C 175.025 175.025 174.173 0.852 RESID 84 (K): CA 54.213 54.213 54.485 -0.272 RESID 84 (K): CB 35.076 35.076 35.718 -0.642 RESID 84 (K): H 8.541 8.541 9.243 -0.702 RESID 85 (M): N 119.366 119.366 119.447 -0.081 RESID 85 (M): HA 5.517 5.517 5.170 0.347 RESID 85 (M): C 175.698 175.698 175.327 0.371 RESID 85 (M): CA 54.256 54.256 54.834 -0.577 RESID 85 (M): CB 35.406 35.406 36.443 -1.037 RESID 85 (M): H 8.992 8.992 8.506 0.486 RESID 86 (E): N 125.741 125.741 124.831 0.910 RESID 86 (E): HA 4.654 4.654 4.528 0.126 RESID 86 (E): C 177.223 177.223 176.470 0.753 RESID 86 (E): CA 54.213 54.213 55.471 -1.258 RESID 86 (E): CB 31.578 31.578 29.569 2.009 RESID 86 (E): H 9.063 9.063 9.079 -0.016 RESID 87 (G): N 117.720 117.720 113.136 4.584 RESID 87 (G): C 175.275 175.275 175.022 0.253 RESID 87 (G): CA 46.902 46.902 44.958 1.944 RESID 87 (G): H 9.300 9.300 9.050 0.250 RESID 88 (G): N 109.070 109.070 104.081 4.989 RESID 88 (G): C 172.863 172.863 173.295 -0.432 RESID 88 (G): CA 44.853 44.853 45.298 -0.445 RESID 88 (G): H 8.739 8.739 8.500 0.239 RESID 89 (K): N 120.150 120.150 118.830 1.320 RESID 89 (K): HA 5.113 5.113 5.137 -0.024 RESID 89 (K): C 175.487 175.487 175.708 -0.221 RESID 89 (K): CA 54.363 54.363 54.499 -0.136 RESID 89 (K): CB 33.753 33.753 34.374 -0.621 RESID 89 (K): H 7.853 7.853 7.575 0.278 RESID 90 (I): N 124.537 124.537 127.197 -2.660 RESID 90 (I): HA 4.489 4.489 4.361 0.128 RESID 90 (I): C 175.679 175.679 174.898 0.781 RESID 90 (I): CA 60.930 60.930 61.366 -0.436 RESID 90 (I): CB 38.367 38.367 37.106 1.261 RESID 90 (I): H 9.081 9.081 8.773 0.308 RESID 91 (V): N 124.871 124.871 128.758 -3.887 RESID 91 (V): HA 4.591 4.591 5.049 -0.458 RESID 91 (V): C 173.890 173.890 173.337 0.553 RESID 91 (V): CA 60.743 60.743 58.882 1.861 RESID 91 (V): CB 35.279 35.279 35.587 -0.308 RESID 91 (V): H 8.786 8.786 8.711 0.075 RESID 92 (A): N 129.590 129.590 130.509 -0.919 RESID 92 (A): HA 4.563 4.563 4.669 -0.106 RESID 92 (A): C 173.855 173.855 175.021 -1.166 RESID 92 (A): CA 49.864 49.864 50.010 -0.146 RESID 92 (A): CB 21.948 21.948 22.498 -0.550 RESID 92 (A): H 9.228 9.228 9.037 0.191 RESID 93 (D): N 121.654 121.654 121.602 0.052 RESID 93 (D): HA 5.342 5.342 4.969 0.373 RESID 93 (D): C 173.521 173.521 174.729 -1.208 RESID 93 (D): CA 53.658 53.658 53.638 0.020 RESID 93 (D): CB 44.462 44.462 42.662 1.800 RESID 93 (D): H 8.326 8.326 7.759 0.567 RESID 94 (F): N 122.296 122.296 123.051 -0.755 RESID 94 (F): HA 5.024 5.024 4.866 0.158 RESID 94 (F): CA 53.952 53.952 55.419 -1.467 RESID 94 (F): CB 38.958 38.958 42.346 -3.388 RESID 94 (F): H 8.776 8.776 7.937 0.839 RESID 95 (P): HA 4.396 4.396 4.531 -0.135 RESID 95 (P): C 177.375 177.375 176.951 0.424 RESID 95 (P): CA 64.386 64.386 63.784 0.602 RESID 95 (P): CB 30.432 30.432 31.442 -1.010 RESID 96 (N): N 120.924 120.924 120.920 0.004 RESID 96 (N): HA 4.619 4.619 4.340 0.279 RESID 96 (N): C 174.189 174.189 173.385 0.804 RESID 96 (N): CA 53.442 53.442 54.511 -1.069 RESID 96 (N): CB 38.069 38.069 37.711 0.358 RESID 96 (N): H 9.183 9.183 9.105 0.078 RESID 97 (Y): N 120.943 120.943 119.113 1.830 RESID 97 (Y): HA 4.804 4.804 5.776 -0.972 RESID 97 (Y): C 172.713 172.713 173.791 -1.078 RESID 97 (Y): CA 59.314 59.314 56.479 2.835 RESID 97 (Y): CB 40.512 40.512 41.107 -0.595 RESID 97 (Y): H 8.066 8.066 7.358 0.708 RESID 98 (H): N 128.370 128.370 127.912 0.458 RESID 98 (H): HA 5.466 5.466 5.207 0.259 RESID 98 (H): C 172.821 172.821 173.398 -0.577 RESID 98 (H): CA 54.311 54.311 54.637 -0.326 RESID 98 (H): CB 31.053 31.053 32.536 -1.483 RESID 98 (H): H 8.786 8.786 8.726 0.060 RESID 99 (H): N 130.146 130.146 128.691 1.455 RESID 99 (H): HA 5.689 5.689 5.636 0.053 RESID 99 (H): C 173.405 173.405 173.871 -0.466 RESID 99 (H): CA 55.101 55.101 54.192 0.909 RESID 99 (H): CB 34.888 34.888 32.548 2.340 RESID 99 (H): H 8.963 8.963 8.264 0.699 RESID 100 (T): N 117.843 117.843 119.181 -1.338 RESID 100 (T): HA 5.597 5.597 5.207 0.390 RESID 100 (T): C 172.563 172.563 172.641 -0.078 RESID 100 (T): CA 57.863 57.863 59.845 -1.982 RESID 100 (T): CB 71.830 71.830 71.288 0.542 RESID 100 (T): H 8.871 8.871 8.448 0.423 RESID 101 (A): N 121.591 121.591 127.453 -5.862 RESID 101 (A): HA 5.318 5.318 5.170 0.148 RESID 101 (A): C 175.540 175.540 175.588 -0.048 RESID 101 (A): CA 50.320 50.320 50.122 0.198 RESID 101 (A): CB 22.819 22.819 21.518 1.301 RESID 101 (A): H 8.825 8.825 8.982 -0.157 RESID 102 (E): N 118.491 118.491 120.757 -2.266 RESID 102 (E): HA 5.194 5.194 5.034 0.160 RESID 102 (E): C 172.497 172.497 174.263 -1.766 RESID 102 (E): CA 53.879 53.879 54.663 -0.784 RESID 102 (E): H 8.785 8.785 8.137 0.648 RESID 103 (I): N 121.813 121.813 120.609 1.204 RESID 103 (I): HA 5.129 5.129 5.216 -0.087 RESID 103 (I): C 177.119 177.119 175.826 1.293 RESID 103 (I): CA 56.631 56.631 59.391 -2.760 RESID 103 (I): CB 34.564 34.564 37.986 -3.422 RESID 103 (I): H 8.442 8.442 8.556 -0.114 RESID 104 (S): N 122.295 122.295 123.092 -0.797 RESID 104 (S): HA 4.783 4.783 4.617 0.166 RESID 104 (S): CA 55.521 55.521 57.600 -2.079 RESID 104 (S): CB 63.426 63.426 64.445 -1.019 RESID 104 (S): H 9.119 9.119 8.933 0.186 RESID 105 (G): C 175.730 175.730 174.998 0.732 RESID 105 (G): CA 46.925 46.925 44.858 2.067 RESID 106 (G): N 105.123 105.123 105.031 0.092 RESID 106 (G): C 173.229 173.229 173.032 0.197 RESID 106 (G): CA 44.771 44.771 45.189 -0.418 RESID 106 (G): H 8.476 8.476 8.397 0.079 RESID 107 (K): N 119.187 119.187 117.664 1.523 RESID 107 (K): HA 4.856 4.856 4.626 0.230 RESID 107 (K): C 174.072 174.072 174.139 -0.067 RESID 107 (K): CA 54.240 54.240 54.696 -0.456 RESID 107 (K): CB 34.508 34.508 36.064 -1.556 RESID 107 (K): H 7.639 7.639 7.307 0.332 RESID 108 (L): N 122.725 122.725 124.589 -1.864 RESID 108 (L): HA 4.793 4.793 5.128 -0.335 RESID 108 (L): C 174.906 174.906 174.694 0.212 RESID 108 (L): CA 54.275 54.275 53.658 0.617 RESID 108 (L): CB 42.801 42.801 42.869 -0.068 RESID 108 (L): H 8.481 8.481 8.667 -0.186 RESID 109 (V): N 130.844 130.844 127.939 2.905 RESID 109 (V): HA 4.953 4.953 4.930 0.023 RESID 109 (V): C 176.004 176.004 173.913 2.091 RESID 109 (V): CA 61.541 61.541 59.764 1.777 RESID 109 (V): CB 32.721 32.721 34.764 -2.043 RESID 109 (V): H 9.391 9.391 8.863 0.528 RESID 110 (E): N 130.618 130.618 129.857 0.761 RESID 110 (E): HA 5.393 5.393 5.133 0.260 RESID 110 (E): C 175.537 175.537 175.418 0.119 RESID 110 (E): CA 53.476 53.476 54.776 -1.300 RESID 110 (E): H 9.386 9.386 8.719 0.667 RESID 111 (I): N 126.952 126.952 127.263 -0.311 RESID 111 (I): HA 4.910 4.910 4.710 0.200 RESID 111 (I): C 175.156 175.156 174.776 0.380 RESID 111 (I): CA 59.562 59.562 60.009 -0.447 RESID 111 (I): CB 39.029 39.029 39.876 -0.847 RESID 111 (I): H 8.912 8.912 8.576 0.336 RESID 112 (S): N 125.389 125.389 124.414 0.975 RESID 112 (S): HA 5.524 5.524 5.527 -0.003 RESID 112 (S): C 172.120 172.120 173.685 -1.565 RESID 112 (S): CA 55.756 55.756 55.864 -0.108 RESID 112 (S): CB 64.025 64.025 64.384 -0.359 RESID 112 (S): H 9.495 9.495 9.032 0.463 RESID 113 (T): N 119.329 119.329 123.409 -4.080 RESID 113 (T): HA 5.633 5.633 5.163 0.470 RESID 113 (T): C 174.911 174.911 173.928 0.983 RESID 113 (T): CA 60.362 60.362 61.215 -0.853 RESID 113 (T): CB 70.377 70.377 69.790 0.587 RESID 113 (T): H 9.274 9.274 8.794 0.480 RESID 114 (S): N 121.027 121.027 122.207 -1.180 RESID 114 (S): HA 4.479 4.479 5.469 -0.990 RESID 114 (S): C 174.507 174.507 174.414 0.093 RESID 114 (S): CA 57.423 57.423 57.207 0.216 RESID 114 (S): CB 64.798 64.798 65.109 -0.312 RESID 114 (S): H 8.657 8.657 8.900 -0.243 RESID 115 (S): N 122.405 122.405 121.946 0.459 RESID 115 (S): HA 4.092 4.092 4.146 -0.054 RESID 115 (S): C 174.387 174.387 174.274 0.113 RESID 115 (S): CA 58.417 58.417 59.824 -1.407 RESID 115 (S): CB 61.860 61.860 61.678 0.182 RESID 115 (S): H 9.265 9.265 9.334 -0.069 RESID 116 (G): N 103.741 103.741 104.122 -0.381 RESID 116 (G): C 173.618 173.618 174.288 -0.670 RESID 116 (G): CA 44.584 44.584 44.796 -0.212 RESID 116 (G): H 8.730 8.730 8.492 0.238 RESID 117 (V): N 123.819 123.819 124.511 -0.692 RESID 117 (V): HA 4.242 4.242 4.161 0.081 RESID 117 (V): C 173.712 173.712 175.213 -1.501 RESID 117 (V): CA 61.946 61.946 62.596 -0.650 RESID 117 (V): CB 32.244 32.244 32.097 0.147 RESID 117 (V): H 8.177 8.177 7.711 0.466 RESID 118 (V): N 127.074 127.074 129.017 -1.943 RESID 118 (V): HA 4.519 4.519 4.292 0.227 RESID 118 (V): C 174.793 174.793 175.109 -0.316 RESID 118 (V): CA 61.227 61.227 60.888 0.339 RESID 118 (V): CB 32.503 32.503 30.766 1.737 RESID 118 (V): H 8.441 8.441 8.567 -0.126 RESID 119 (Y): N 131.178 131.178 130.614 0.564 RESID 119 (Y): HA 5.095 5.095 4.680 0.415 RESID 119 (Y): C 173.029 173.029 173.509 -0.480 RESID 119 (Y): CA 54.862 54.862 56.172 -1.310 RESID 119 (Y): CB 40.213 40.213 40.232 -0.019 RESID 119 (Y): H 9.315 9.315 9.134 0.181 RESID 120 (K): N 126.654 126.654 128.189 -1.535 RESID 120 (K): HA 4.922 4.922 4.887 0.035 RESID 120 (K): C 173.813 173.813 174.330 -0.517 RESID 120 (K): CA 53.685 53.685 54.495 -0.810 RESID 120 (K): CB 36.014 36.014 35.407 0.607 RESID 120 (K): H 7.342 7.342 8.082 -0.740 RESID 121 (R): N 124.124 124.124 124.510 -0.386 RESID 121 (R): HA 4.798 4.798 4.885 -0.087 RESID 121 (R): C 174.874 174.874 174.681 0.193 RESID 121 (R): CB 34.257 34.257 32.507 1.750 RESID 121 (R): H 9.087 9.087 8.667 0.420 RESID 122 (T): N 122.859 122.859 122.188 0.671 RESID 122 (T): HA 5.224 5.224 5.201 0.023 RESID 122 (T): C 174.321 174.321 174.053 0.268 RESID 122 (T): CA 62.177 62.177 61.806 0.371 RESID 122 (T): CB 69.459 69.459 70.295 -0.836 RESID 122 (T): H 9.358 9.358 8.852 0.506 RESID 123 (S): N 123.389 123.389 122.405 0.984 RESID 123 (S): HA 5.196 5.196 5.430 -0.234 RESID 123 (S): C 172.464 172.464 173.431 -0.967 RESID 123 (S): CA 57.571 57.571 57.235 0.336 RESID 123 (S): CB 65.697 65.697 66.580 -0.883 RESID 123 (S): H 9.749 9.749 9.312 0.437 RESID 124 (K): N 125.058 125.058 122.947 2.111 RESID 124 (K): HA 4.681 4.681 4.526 0.155 RESID 124 (K): C 175.141 175.141 175.590 -0.449 RESID 124 (K): CA 54.444 54.444 55.607 -1.163 RESID 124 (K): CB 33.492 33.492 33.939 -0.447 RESID 124 (K): H 8.808 8.808 8.271 0.537 RESID 125 (K): N 126.114 126.114 123.159 2.955 RESID 125 (K): HA 4.367 4.367 4.942 -0.575 RESID 125 (K): C 176.828 176.828 175.479 1.349 RESID 125 (K): CA 56.752 56.752 55.033 1.719 RESID 125 (K): CB 32.912 32.912 32.803 0.109 RESID 125 (K): H 9.215 9.215 8.596 0.619 RESID 126 (I): N 125.207 125.207 124.801 0.406 RESID 126 (I): HA 4.302 4.302 4.590 -0.288 RESID 126 (I): C 175.240 175.240 173.782 1.458 RESID 126 (I): CA 60.067 60.067 59.647 0.420 RESID 126 (I): CB 38.611 38.611 41.690 -3.079 RESID 126 (I): H 8.777 8.777 8.726 0.051 N HA C CA CB H RESID 3 (T): 1.176 -0.447 -0.867 -0.122 0.273 -0.313 RESID 4 (G): 2.086 ----- -2.364 -0.220 ----- 0.352 RESID 5 (K): 0.118 -0.012 -0.544 -0.091 -0.164 0.045 RESID 6 (Y): 0.034 -0.205 -1.092 -0.916 -1.076 0.815 RESID 7 (E): 2.017 -0.233 -0.525 -0.084 -1.132 0.853 RESID 8 (F): 2.100 0.341 -1.683 -0.621 1.632 -0.705 RESID 9 (E): 2.685 -0.259 -1.743 -0.680 0.914 0.462 RESID 10 (S): -2.245 -0.682 -0.606 0.196 -1.389 -0.215 RESID 11 (D): -1.486 0.149 -0.129 -1.605 ----- 0.268 RESID 12 (E): -3.058 0.143 -0.894 ----- 0.164 -0.250 RESID 13 (N): -2.149 0.248 0.132 -1.052 0.297 -0.024 RESID 14 (Y): -2.583 -0.131 0.169 -0.066 0.300 0.313 RESID 15 (D): -2.976 -0.174 0.103 -0.264 0.742 -0.743 RESID 16 (D): -2.556 -0.049 0.479 -0.965 -0.640 -0.024 RESID 17 (F): -0.843 -0.018 -0.088 0.686 0.727 -0.266 RESID 18 (V): -6.594 0.261 0.863 -1.853 -1.466 -0.076 RESID 19 (K): 1.566 -0.011 0.867 0.620 -0.003 -0.512 RESID 20 (K): 1.110 -0.055 0.427 -0.983 -1.831 0.330 RESID 21 (I): -2.938 0.202 0.095 -0.196 -1.215 -0.055 RESID 22 (G): -0.116 ----- 0.382 0.880 ----- -0.179 RESID 23 (L): -1.877 -0.178 ----- -0.220 -0.433 -0.413 RESID 24 (P): ----- 0.056 0.474 -0.535 -0.375 ----- RESID 25 (A): -5.090 -0.063 -0.002 -0.285 -0.321 0.016 RESID 26 (D): -1.990 0.049 0.703 -1.782 -2.151 0.168 RESID 27 (K): 4.345 -0.163 -0.876 1.099 -1.129 -0.114 RESID 28 (I): -2.520 -0.184 1.878 -0.982 -1.111 -0.423 RESID 29 (E): -0.353 0.215 -0.145 -0.896 -1.422 -0.288 RESID 30 (M): -0.480 -0.234 0.481 0.607 0.199 0.004 RESID 31 (G): -4.188 ----- -0.899 0.738 ----- -0.355 RESID 32 (R): 0.955 -1.127 0.380 1.413 -1.942 -0.419 RESID 33 (N): 10.644 0.090 -0.464 -0.620 -0.688 0.562 RESID 34 (C): -0.009 -0.497 1.359 -0.185 -3.376 0.091 RESID 35 (K): 9.856 -0.128 0.053 0.074 -2.251 0.507 RESID 36 (I): -0.246 -0.841 1.250 4.443 1.419 -0.619 RESID 37 (V): 2.221 -0.013 -0.809 -0.208 0.664 -0.397 RESID 38 (T): 2.300 -0.194 -0.062 0.407 0.596 0.164 RESID 39 (E): -2.486 0.556 -0.487 -1.663 1.623 1.279 RESID 40 (V): -0.525 -0.470 0.824 0.072 0.708 0.363 RESID 41 (V): -0.835 -0.174 -0.622 1.718 -0.223 0.579 RESID 42 (Q): 3.046 0.352 -0.622 -2.946 1.120 -0.415 RESID 43 (N): -1.716 -0.047 0.128 -1.082 0.160 0.914 RESID 44 (G): 4.427 ----- -1.506 -0.216 ----- 0.718 RESID 45 (N): 2.619 0.149 0.771 -0.255 -1.864 0.649 RESID 46 (D): -0.561 0.038 0.200 0.675 -0.452 0.110 RESID 47 (F): -4.717 0.092 1.331 0.601 2.851 0.821 RESID 48 (T): 0.321 0.075 -1.381 1.329 0.799 0.485 RESID 49 (W): 3.730 -0.048 1.026 1.003 -0.209 0.354 RESID 50 (T): 8.192 0.853 -0.136 -0.428 0.414 1.229 RESID 51 (Q): -0.520 -0.086 0.514 2.039 -2.002 0.162 RESID 52 (H): -2.013 0.063 1.000 -1.235 -2.487 0.520 RESID 53 (F): 4.553 -0.447 ----- 2.814 -1.418 0.132 RESID 54 (P): ----- -0.061 0.765 -0.030 -0.401 ----- RESID 55 (G): 0.767 ----- 1.097 0.180 ----- 0.389 RESID 56 (G): 0.268 ----- 0.991 -0.221 ----- 0.597 RESID 57 (R): 5.148 0.053 1.255 -0.483 0.598 -0.023 RESID 58 (T): 6.329 0.396 -0.183 1.518 -0.881 0.554 RESID 59 (T): 5.267 -0.160 0.006 0.214 -1.535 0.556 RESID 60 (T): 1.348 0.057 -0.977 -0.363 -0.403 0.418 RESID 61 (N): -2.074 0.288 -0.137 -0.473 1.136 -0.433 RESID 62 (S): 1.178 0.403 -0.772 -0.253 0.307 0.271 RESID 63 (F): -3.116 -0.015 -1.142 -0.705 -2.203 0.311 RESID 64 (T): 1.037 0.724 0.630 -0.624 0.869 1.140 RESID 65 (I): 0.236 0.208 -0.948 -2.619 -0.770 -0.072 RESID 66 (D): -7.417 -0.142 0.315 1.294 -2.145 -0.099 RESID 67 (K): 2.266 0.191 0.586 -0.620 -1.451 0.402 RESID 68 (E): 3.974 -0.191 -0.123 1.529 ----- 0.090 RESID 69 (A): 0.152 0.280 0.536 -0.436 -0.826 -0.156 RESID 70 (D): 0.078 -0.239 0.245 -0.390 -1.416 -0.340 RESID 71 (M): 2.978 0.089 0.658 -0.153 2.505 0.230 RESID 72 (E): -0.689 0.131 0.727 -0.931 0.237 0.350 RESID 73 (T): -7.328 -0.091 0.581 -1.089 -0.569 0.400 RESID 74 (M): -0.427 0.174 -0.465 1.669 ----- -0.292 RESID 75 (G): -1.300 ----- -1.090 -0.731 ----- 0.255 RESID 76 (G): -0.626 ----- -1.215 -0.254 ----- 0.195 RESID 77 (R): 0.526 -0.164 0.553 0.275 -0.465 -0.300 RESID 78 (K): 1.586 0.129 0.840 0.309 -0.023 0.104 RESID 79 (F): -2.394 -0.105 -1.834 -0.498 -0.597 0.305 RESID 80 (K): 0.224 0.083 0.882 -1.040 0.100 -0.055 RESID 81 (A): -4.393 0.139 0.322 -0.195 0.563 -0.337 RESID 82 (T): 1.384 -0.529 -1.195 -0.014 -0.917 -0.004 RESID 83 (V): 6.085 -0.771 -0.550 1.433 -2.451 1.802 RESID 84 (K): 2.547 0.084 0.852 -0.272 -0.642 -0.702 RESID 85 (M): -0.081 0.347 0.371 -0.577 -1.037 0.486 RESID 86 (E): 0.910 0.126 0.753 -1.258 2.009 -0.016 RESID 87 (G): 4.584 ----- 0.253 1.944 ----- 0.250 RESID 88 (G): 4.989 ----- -0.432 -0.445 ----- 0.239 RESID 89 (K): 1.320 -0.024 -0.221 -0.136 -0.621 0.278 RESID 90 (I): -2.660 0.128 0.781 -0.436 1.261 0.308 RESID 91 (V): -3.887 -0.458 0.553 1.861 -0.308 0.075 RESID 92 (A): -0.919 -0.106 -1.166 -0.146 -0.550 0.191 RESID 93 (D): 0.052 0.373 -1.208 0.020 1.800 0.567 RESID 94 (F): -0.755 0.158 ----- -1.467 -3.388 0.839 RESID 95 (P): ----- -0.135 0.424 0.602 -1.010 ----- RESID 96 (N): 0.004 0.279 0.804 -1.069 0.358 0.078 RESID 97 (Y): 1.830 -0.972 -1.078 2.835 -0.595 0.708 RESID 98 (H): 0.458 0.259 -0.577 -0.326 -1.483 0.060 RESID 99 (H): 1.455 0.053 -0.466 0.909 2.340 0.699 RESID 100 (T): -1.338 0.390 -0.078 -1.982 0.542 0.423 RESID 101 (A): -5.862 0.148 -0.048 0.198 1.301 -0.157 RESID 102 (E): -2.266 0.160 -1.766 -0.784 ----- 0.648 RESID 103 (I): 1.204 -0.087 1.293 -2.760 -3.422 -0.114 RESID 104 (S): -0.797 0.166 ----- -2.079 -1.019 0.186 RESID 105 (G): ----- ----- 0.732 2.067 ----- ----- RESID 106 (G): 0.092 ----- 0.197 -0.418 ----- 0.079 RESID 107 (K): 1.523 0.230 -0.067 -0.456 -1.556 0.332 RESID 108 (L): -1.864 -0.335 0.212 0.617 -0.068 -0.186 RESID 109 (V): 2.905 0.023 2.091 1.777 -2.043 0.528 RESID 110 (E): 0.761 0.260 0.119 -1.300 ----- 0.667 RESID 111 (I): -0.311 0.200 0.380 -0.447 -0.847 0.336 RESID 112 (S): 0.975 -0.003 -1.565 -0.108 -0.359 0.463 RESID 113 (T): -4.080 0.470 0.983 -0.853 0.587 0.480 RESID 114 (S): -1.180 -0.990 0.093 0.216 -0.312 -0.243 RESID 115 (S): 0.459 -0.054 0.113 -1.407 0.182 -0.069 RESID 116 (G): -0.381 ----- -0.670 -0.212 ----- 0.238 RESID 117 (V): -0.692 0.081 -1.501 -0.650 0.147 0.466 RESID 118 (V): -1.943 0.227 -0.316 0.339 1.737 -0.126 RESID 119 (Y): 0.564 0.415 -0.480 -1.310 -0.019 0.181 RESID 120 (K): -1.535 0.035 -0.517 -0.810 0.607 -0.740 RESID 121 (R): -0.386 -0.087 0.193 ----- 1.750 0.420 RESID 122 (T): 0.671 0.023 0.268 0.371 -0.836 0.506 RESID 123 (S): 0.984 -0.234 -0.967 0.336 -0.883 0.437 RESID 124 (K): 2.111 0.155 -0.449 -1.163 -0.447 0.537 RESID 125 (K): 2.955 -0.575 1.349 1.719 0.109 0.619 RESID 126 (I): 0.406 -0.288 1.458 0.420 -3.079 0.051 DATA CS_STAT_INFO N RMS: 3.041 ppm Count: 121 Average Difference: -0.181 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 138 Average Difference: -0.014 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 121 Average Difference: 0.002 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 123 Average Difference: 0.080 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 107 Average Difference: 0.341 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 121 Average Difference: -0.197 +/- 0.445 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 119.085 -4.664 RESID 2 (F): HA 4.205 4.205 4.920 -0.715 RESID 2 (F): C 177.675 177.675 176.784 0.891 RESID 2 (F): CA 59.748 59.748 57.917 1.831 RESID 2 (F): CB 41.014 41.014 39.215 1.799 RESID 2 (F): H 9.501 9.501 8.445 1.056 RESID 3 (T): N 118.304 118.304 116.853 1.451 RESID 3 (T): HA 4.021 4.021 4.359 -0.338 RESID 3 (T): C 173.811 173.811 174.856 -1.045 RESID 3 (T): CA 63.646 63.646 64.051 -0.405 RESID 3 (T): CB 69.230 69.230 69.338 -0.108 RESID 3 (T): H 7.721 7.721 8.139 -0.418 RESID 4 (G): N 113.320 113.320 111.530 1.790 RESID 4 (G): C 169.382 169.382 171.925 -2.543 RESID 4 (G): CA 44.343 44.343 44.434 -0.091 RESID 4 (G): H 8.881 8.881 8.747 0.134 RESID 5 (K): N 120.330 120.330 120.336 -0.006 RESID 5 (K): HA 5.255 5.255 5.280 -0.025 RESID 5 (K): C 174.306 174.306 174.862 -0.556 RESID 5 (K): CA 54.232 54.232 54.473 -0.241 RESID 5 (K): CB 35.137 35.137 35.268 -0.131 RESID 5 (K): H 7.914 7.914 7.845 0.070 RESID 6 (Y): N 122.260 122.260 121.682 0.578 RESID 6 (Y): HA 5.617 5.617 5.718 -0.101 RESID 6 (Y): C 174.519 174.519 175.361 -0.842 RESID 6 (Y): CA 55.158 55.158 56.266 -1.108 RESID 6 (Y): CB 41.637 41.637 42.675 -1.038 RESID 6 (Y): H 9.736 9.736 8.770 0.966 RESID 7 (E): N 122.025 122.025 121.008 1.017 RESID 7 (E): HA 5.096 5.096 5.268 -0.172 RESID 7 (E): C 174.888 174.888 175.568 -0.680 RESID 7 (E): CA 53.988 53.988 53.811 0.177 RESID 7 (E): CB 33.716 33.716 34.572 -0.856 RESID 7 (E): H 9.461 9.461 8.463 0.998 RESID 8 (F): N 126.529 126.529 125.168 1.361 RESID 8 (F): HA 4.599 4.599 4.264 0.335 RESID 8 (F): C 172.999 172.999 174.372 -1.373 RESID 8 (F): CA 59.847 59.847 59.841 0.006 RESID 8 (F): CB 40.687 40.687 39.215 1.472 RESID 8 (F): H 7.986 7.986 8.780 -0.794 RESID 9 (E): N 129.046 129.046 126.629 2.417 RESID 9 (E): HA 4.306 4.306 4.218 0.088 RESID 9 (E): C 174.528 174.528 175.560 -1.032 RESID 9 (E): CA 56.545 56.545 56.557 -0.012 RESID 9 (E): CB 32.798 32.798 32.179 0.619 RESID 9 (E): H 9.151 9.151 8.371 0.780 RESID 10 (S): N 111.041 111.041 113.097 -2.056 RESID 10 (S): HA 4.258 4.258 4.636 -0.378 RESID 10 (S): C 171.216 171.216 171.998 -0.782 RESID 10 (S): CA 57.930 57.930 57.547 0.383 RESID 10 (S): CB 64.720 64.720 66.083 -1.363 RESID 10 (S): H 7.612 7.612 7.945 -0.333 RESID 11 (D): N 118.058 118.058 118.419 -0.361 RESID 11 (D): HA 5.500 5.500 5.257 0.243 RESID 11 (D): C 174.845 174.845 174.334 0.511 RESID 11 (D): CA 51.633 51.633 53.592 -1.958 RESID 11 (D): H 8.632 8.632 8.499 0.133 RESID 12 (E): N 117.523 117.523 120.165 -2.642 RESID 12 (E): HA 4.782 4.782 4.612 0.170 RESID 12 (E): C 175.293 175.293 175.219 0.074 RESID 12 (E): CB 33.450 33.450 33.001 0.449 RESID 12 (E): H 8.562 8.562 8.819 -0.257 RESID 13 (N): N 118.877 118.877 120.968 -2.091 RESID 13 (N): HA 4.742 4.742 4.494 0.248 RESID 13 (N): C 175.303 175.303 175.152 0.151 RESID 13 (N): CA 53.373 53.373 54.783 -1.411 RESID 13 (N): CB 37.207 37.207 37.239 -0.032 RESID 13 (N): H 9.110 9.110 9.182 -0.072 RESID 14 (Y): N 118.061 118.061 120.736 -2.675 RESID 14 (Y): HA 4.015 4.015 4.011 0.004 RESID 14 (Y): C 176.581 176.581 176.384 0.197 RESID 14 (Y): CA 62.797 62.797 63.342 -0.545 RESID 14 (Y): CB 38.998 38.998 38.558 0.440 RESID 14 (Y): H 8.731 8.731 7.787 0.944 RESID 15 (D): N 115.317 115.317 118.055 -2.738 RESID 15 (D): HA 4.112 4.112 4.304 -0.192 RESID 15 (D): C 178.333 178.333 178.478 -0.145 RESID 15 (D): CA 57.819 57.819 58.585 -0.766 RESID 15 (D): CB 40.410 40.410 39.938 0.472 RESID 15 (D): H 8.316 8.316 9.113 -0.797 RESID 16 (D): N 117.774 117.774 119.716 -1.942 RESID 16 (D): HA 4.392 4.392 4.399 -0.007 RESID 16 (D): C 178.597 178.597 177.950 0.647 RESID 16 (D): CA 56.348 56.348 57.629 -1.281 RESID 16 (D): CB 39.883 39.883 41.068 -1.185 RESID 16 (D): H 8.449 8.449 8.140 0.309 RESID 17 (F): N 120.363 120.363 121.140 -0.777 RESID 17 (F): HA 4.068 4.068 4.021 0.047 RESID 17 (F): C 176.755 176.755 176.913 -0.158 RESID 17 (F): CA 61.840 61.840 61.524 0.316 RESID 17 (F): CB 39.794 39.794 39.014 0.780 RESID 17 (F): H 7.931 7.931 8.182 -0.251 RESID 18 (V): N 110.180 110.180 116.837 -6.657 RESID 18 (V): HA 3.595 3.595 3.324 0.271 RESID 18 (V): C 178.434 178.434 177.571 0.863 RESID 18 (V): CA 64.697 64.697 66.566 -1.869 RESID 18 (V): CB 29.602 29.602 31.027 -1.425 RESID 18 (V): H 8.294 8.294 8.422 -0.128 RESID 19 (K): N 119.749 119.749 118.621 1.128 RESID 19 (K): HA 4.108 4.108 4.064 0.044 RESID 19 (K): C 179.796 179.796 178.938 0.858 RESID 19 (K): CA 58.320 58.320 58.429 -0.109 RESID 19 (K): CB 31.918 31.918 32.036 -0.118 RESID 19 (K): H 7.382 7.382 7.956 -0.574 RESID 20 (K): N 121.187 121.187 119.764 1.423 RESID 20 (K): HA 4.071 4.071 4.087 -0.016 RESID 20 (K): C 179.071 179.071 178.900 0.171 RESID 20 (K): CA 57.347 57.347 58.236 -0.889 RESID 20 (K): CB 30.633 30.633 32.466 -1.833 RESID 20 (K): H 7.718 7.718 7.525 0.193 RESID 21 (I): N 109.363 109.363 111.782 -2.419 RESID 21 (I): HA 4.212 4.212 3.914 0.298 RESID 21 (I): C 176.366 176.366 176.042 0.324 RESID 21 (I): CA 61.610 61.610 61.842 -0.232 RESID 21 (I): CB 36.968 36.968 38.026 -1.058 RESID 21 (I): H 7.591 7.591 7.670 -0.079 RESID 22 (G): N 107.961 107.961 107.890 0.071 RESID 22 (G): C 174.877 174.877 174.664 0.213 RESID 22 (G): CA 45.510 45.510 44.550 0.959 RESID 22 (G): H 7.260 7.260 7.257 0.003 RESID 23 (L): N 120.597 120.597 123.102 -2.505 RESID 23 (L): HA 4.207 4.207 4.537 -0.330 RESID 23 (L): CA 52.923 52.923 52.244 0.679 RESID 23 (L): CB 42.241 42.241 42.441 -0.200 RESID 23 (L): H 7.314 7.314 7.987 -0.673 RESID 24 (P): HA 4.537 4.537 4.450 0.087 RESID 24 (P): C 177.702 177.702 177.302 0.400 RESID 24 (P): CA 61.891 61.891 62.377 -0.486 RESID 24 (P): CB 32.260 32.260 32.599 -0.339 RESID 25 (A): N 123.142 123.142 127.371 -4.229 RESID 25 (A): HA 3.935 3.935 3.999 -0.064 RESID 25 (A): C 179.461 179.461 179.363 0.098 RESID 25 (A): CA 55.314 55.314 55.564 -0.250 RESID 25 (A): CB 18.220 18.220 18.449 -0.229 RESID 25 (A): H 8.738 8.738 8.728 0.010 RESID 26 (D): N 115.440 115.440 118.079 -2.639 RESID 26 (D): HA 4.379 4.379 4.348 0.031 RESID 26 (D): C 179.291 179.291 178.845 0.446 RESID 26 (D): CA 56.015 56.015 57.787 -1.772 RESID 26 (D): CB 38.136 38.136 40.227 -2.091 RESID 26 (D): H 8.971 8.971 8.848 0.123 RESID 27 (K): N 122.292 122.292 118.823 3.469 RESID 27 (K): HA 4.160 4.160 4.298 -0.138 RESID 27 (K): C 177.758 177.758 178.769 -1.011 RESID 27 (K): CA 58.022 58.022 57.566 0.456 RESID 27 (K): CB 31.334 31.334 32.486 -1.153 RESID 27 (K): H 7.434 7.434 7.561 -0.127 RESID 28 (I): N 119.737 119.737 122.269 -2.532 RESID 28 (I): HA 3.586 3.586 3.862 -0.276 RESID 28 (I): C 180.386 180.386 178.263 2.123 RESID 28 (I): CA 65.027 65.027 65.348 -0.321 RESID 28 (I): CB 37.002 37.002 38.151 -1.149 RESID 28 (I): H 8.016 8.016 8.525 -0.509 RESID 29 (E): N 117.216 117.216 116.900 0.316 RESID 29 (E): HA 4.294 4.294 4.076 0.218 RESID 29 (E): C 179.024 179.024 178.993 0.031 RESID 29 (E): CA 58.139 58.139 58.508 -0.369 RESID 29 (E): CB 28.028 28.028 29.386 -1.358 RESID 29 (E): H 7.755 7.755 8.436 -0.681 RESID 30 (M): N 119.183 119.183 120.268 -1.085 RESID 30 (M): HA 4.194 4.194 4.427 -0.233 RESID 30 (M): C 177.683 177.683 177.458 0.225 RESID 30 (M): CA 58.150 58.150 57.063 1.087 RESID 30 (M): CB 33.162 33.162 33.185 -0.023 RESID 30 (M): H 7.659 7.659 7.565 0.094 RESID 31 (G): N 102.603 102.603 103.287 -0.684 RESID 31 (G): C 172.264 172.264 173.323 -1.059 RESID 31 (G): CA 45.433 45.433 44.544 0.889 RESID 31 (G): H 7.839 7.839 8.171 -0.332 RESID 32 (R): N 121.453 121.453 121.595 -0.142 RESID 32 (R): HA 3.072 3.072 3.847 -0.775 RESID 32 (R): C 175.932 175.932 175.052 0.880 RESID 32 (R): CA 56.894 56.894 56.022 0.872 RESID 32 (R): CB 29.004 29.004 29.815 -0.811 RESID 32 (R): H 6.954 6.954 7.349 -0.395 RESID 33 (N): N 127.905 127.905 117.334 10.571 RESID 33 (N): HA 4.066 4.066 3.448 0.618 RESID 33 (N): C 173.939 173.939 174.161 -0.222 RESID 33 (N): CA 53.539 53.539 53.633 -0.094 RESID 33 (N): CB 37.017 37.017 36.129 0.888 RESID 33 (N): H 8.990 8.990 7.974 1.016 RESID 34 (C): N 116.649 116.649 116.354 0.295 RESID 34 (C): HA 4.018 4.018 4.347 -0.329 RESID 34 (C): C 175.384 175.384 175.595 -0.211 RESID 34 (C): CA 57.216 57.216 58.368 -1.152 RESID 34 (C): CB 27.200 27.200 29.662 -2.462 RESID 34 (C): H 7.443 7.443 7.668 -0.225 RESID 35 (K): N 130.727 130.727 121.812 8.915 RESID 35 (K): HA 4.296 4.296 4.372 -0.076 RESID 35 (K): C 175.272 175.272 175.151 0.121 RESID 35 (K): CA 55.577 55.577 56.349 -0.772 RESID 35 (K): CB 29.487 29.487 30.352 -0.865 RESID 35 (K): H 8.691 8.691 8.580 0.111 RESID 36 (I): N 125.658 125.658 124.728 0.930 RESID 36 (I): HA 4.010 4.010 4.543 -0.533 RESID 36 (I): C 177.115 177.115 175.941 1.174 RESID 36 (I): CA 62.608 62.608 58.685 3.923 RESID 36 (I): CB 39.739 39.739 37.311 2.428 RESID 36 (I): H 7.658 7.658 8.169 -0.511 RESID 37 (V): N 130.730 130.730 129.456 1.274 RESID 37 (V): HA 5.105 5.105 5.020 0.085 RESID 37 (V): C 175.295 175.295 175.983 -0.688 RESID 37 (V): CA 60.845 60.845 61.483 -0.638 RESID 37 (V): CB 33.716 33.716 32.857 0.859 RESID 37 (V): H 7.909 7.909 8.406 -0.497 RESID 38 (T): N 127.066 127.066 125.546 1.520 RESID 38 (T): HA 5.405 5.405 5.193 0.212 RESID 38 (T): C 174.035 174.035 173.822 0.213 RESID 38 (T): CA 61.303 61.303 61.359 -0.056 RESID 38 (T): CB 70.474 70.474 69.312 1.162 RESID 38 (T): H 9.393 9.393 9.280 0.113 RESID 39 (E): N 126.804 126.804 129.215 -2.411 RESID 39 (E): HA 5.216 5.216 4.736 0.480 RESID 39 (E): C 174.379 174.379 175.045 -0.666 RESID 39 (E): CA 54.232 54.232 55.703 -1.471 RESID 39 (E): CB 32.531 32.531 31.283 1.248 RESID 39 (E): H 9.728 9.728 9.128 0.600 RESID 40 (V): N 125.405 125.405 126.445 -1.040 RESID 40 (V): HA 4.859 4.859 5.421 -0.562 RESID 40 (V): C 176.139 176.139 175.314 0.825 RESID 40 (V): CA 60.091 60.091 60.241 -0.150 RESID 40 (V): CB 33.952 33.952 33.432 0.520 RESID 40 (V): H 9.326 9.326 9.031 0.295 RESID 41 (V): N 127.197 127.197 128.481 -1.284 RESID 41 (V): HA 4.144 4.144 4.366 -0.222 RESID 41 (V): C 173.604 173.604 174.181 -0.577 RESID 41 (V): CA 62.522 62.522 60.991 1.531 RESID 41 (V): CB 33.757 33.757 33.146 0.611 RESID 41 (V): H 8.811 8.811 8.380 0.431 RESID 42 (Q): N 130.317 130.317 127.628 2.689 RESID 42 (Q): HA 4.430 4.430 4.110 0.320 RESID 42 (Q): C 174.239 174.239 175.095 -0.856 RESID 42 (Q): CA 52.960 52.960 55.006 -2.046 RESID 42 (Q): CB 29.877 29.877 29.244 0.633 RESID 42 (Q): H 8.345 8.345 8.765 -0.420 RESID 43 (N): N 125.513 125.513 125.150 0.363 RESID 43 (N): HA 4.826 4.826 4.874 -0.048 RESID 43 (N): C 175.350 175.350 175.325 0.025 RESID 43 (N): CA 51.303 51.303 51.904 -0.601 RESID 43 (N): CB 39.051 39.051 38.544 0.506 RESID 43 (N): H 8.772 8.772 8.030 0.742 RESID 44 (G): N 115.694 115.694 111.232 4.462 RESID 44 (G): C 173.199 173.199 174.413 -1.214 RESID 44 (G): CA 46.964 46.964 46.185 0.779 RESID 44 (G): H 9.187 9.187 8.364 0.823 RESID 45 (N): N 125.520 125.520 124.031 1.489 RESID 45 (N): HA 4.991 4.991 4.845 0.146 RESID 45 (N): C 173.822 173.822 173.366 0.456 RESID 45 (N): CA 52.215 52.215 52.588 -0.373 RESID 45 (N): CB 38.700 38.700 39.857 -1.157 RESID 45 (N): H 8.854 8.854 8.451 0.403 RESID 46 (D): N 120.842 120.842 120.547 0.295 RESID 46 (D): HA 5.185 5.185 5.080 0.105 RESID 46 (D): C 174.705 174.705 174.209 0.496 RESID 46 (D): CA 53.658 53.658 53.192 0.466 RESID 46 (D): CB 41.025 41.025 41.610 -0.585 RESID 46 (D): H 7.921 7.921 7.294 0.627 RESID 47 (F): N 121.470 121.470 125.082 -3.612 RESID 47 (F): HA 5.161 5.161 5.300 -0.139 RESID 47 (F): C 177.125 177.125 175.388 1.737 RESID 47 (F): CA 56.591 56.591 55.737 0.854 RESID 47 (F): CB 44.035 44.035 42.094 1.941 RESID 47 (F): H 9.263 9.263 8.496 0.767 RESID 48 (T): N 116.950 116.950 114.989 1.961 RESID 48 (T): HA 4.861 4.861 4.985 -0.124 RESID 48 (T): C 172.499 172.499 173.867 -1.368 RESID 48 (T): CA 62.943 62.943 61.032 1.911 RESID 48 (T): CB 70.360 70.360 70.515 -0.155 RESID 48 (T): H 8.831 8.831 8.394 0.437 RESID 49 (W): N 132.266 132.266 127.697 4.569 RESID 49 (W): HA 4.955 4.955 5.040 -0.085 RESID 49 (W): C 175.842 175.842 174.973 0.869 RESID 49 (W): CA 57.286 57.286 56.143 1.143 RESID 49 (W): CB 31.894 31.894 32.279 -0.385 RESID 49 (W): H 9.914 9.914 9.674 0.240 RESID 50 (T): N 131.707 131.707 123.595 8.112 RESID 50 (T): HA 5.928 5.928 4.862 1.066 RESID 50 (T): C 173.408 173.408 174.011 -0.603 RESID 50 (T): CA 60.993 60.993 61.197 -0.204 RESID 50 (T): CB 70.957 70.957 69.123 1.834 RESID 50 (T): H 9.524 9.524 8.633 0.891 RESID 51 (Q): N 124.680 124.680 127.097 -2.417 RESID 51 (Q): HA 5.056 5.056 5.159 -0.103 RESID 51 (Q): C 175.328 175.328 175.220 0.108 RESID 51 (Q): CA 56.309 56.309 53.996 2.313 RESID 51 (Q): CB 29.046 29.046 29.706 -0.660 RESID 51 (Q): H 9.456 9.456 9.313 0.143 RESID 52 (H): N 122.268 122.268 124.444 -2.176 RESID 52 (H): HA 5.051 5.051 4.892 0.159 RESID 52 (H): C 174.819 174.819 174.058 0.761 RESID 52 (H): CA 54.039 54.039 55.140 -1.101 RESID 52 (H): CB 29.432 29.432 31.753 -2.321 RESID 52 (H): H 9.534 9.534 9.104 0.430 RESID 53 (F): N 129.837 129.837 125.556 4.281 RESID 53 (F): HA 4.584 4.584 4.933 -0.349 RESID 53 (F): CA 56.312 56.312 53.527 2.785 RESID 53 (F): CB 40.660 40.660 41.386 -0.726 RESID 53 (F): H 8.641 8.641 8.716 -0.075 RESID 54 (P): HA 4.291 4.291 4.371 -0.080 RESID 54 (P): C 177.389 177.389 176.620 0.769 RESID 54 (P): CA 63.569 63.569 63.512 0.057 RESID 54 (P): CB 30.471 30.471 31.068 -0.597 RESID 55 (G): N 113.867 113.867 113.051 0.816 RESID 55 (G): C 175.164 175.164 174.067 1.097 RESID 55 (G): CA 45.258 45.258 45.072 0.187 RESID 55 (G): H 8.926 8.926 8.583 0.343 RESID 56 (G): N 108.877 108.877 107.929 0.948 RESID 56 (G): C 174.054 174.054 172.672 1.382 RESID 56 (G): CA 44.534 44.534 44.778 -0.244 RESID 56 (G): H 8.426 8.426 7.692 0.734 RESID 57 (R): N 123.871 123.871 119.104 4.767 RESID 57 (R): HA 4.483 4.483 4.556 -0.073 RESID 57 (R): C 176.728 176.728 176.001 0.727 RESID 57 (R): CA 56.217 56.217 55.963 0.254 RESID 57 (R): CB 31.388 31.388 30.797 0.591 RESID 57 (R): H 8.474 8.474 8.492 -0.018 RESID 58 (T): N 122.156 122.156 116.126 6.030 RESID 58 (T): HA 5.299 5.299 4.750 0.549 RESID 58 (T): C 174.092 174.092 174.607 -0.515 RESID 58 (T): CA 62.125 62.125 60.816 1.309 RESID 58 (T): CB 70.339 70.339 70.421 -0.082 RESID 58 (T): H 8.818 8.818 8.351 0.467 RESID 59 (T): N 127.287 127.287 120.770 6.517 RESID 59 (T): HA 4.505 4.505 4.658 -0.153 RESID 59 (T): C 172.626 172.626 172.913 -0.287 RESID 59 (T): CA 62.163 62.163 61.791 0.372 RESID 59 (T): CB 70.565 70.565 71.121 -0.556 RESID 59 (T): H 9.281 9.281 8.765 0.516 RESID 60 (T): N 123.658 123.658 123.568 0.090 RESID 60 (T): HA 5.105 5.105 5.235 -0.130 RESID 60 (T): C 172.453 172.453 173.583 -1.130 RESID 60 (T): CA 61.277 61.277 61.065 0.212 RESID 60 (T): CB 70.432 70.432 70.450 -0.018 RESID 60 (T): H 8.952 8.952 8.551 0.401 RESID 61 (N): N 124.292 124.292 126.438 -2.146 RESID 61 (N): HA 5.384 5.384 5.211 0.173 RESID 61 (N): C 173.609 173.609 173.989 -0.380 RESID 61 (N): CA 52.190 52.190 52.475 -0.285 RESID 61 (N): CB 43.987 43.987 42.468 1.520 RESID 61 (N): H 8.848 8.848 9.231 -0.383 RESID 62 (S): N 118.046 118.046 117.691 0.355 RESID 62 (S): HA 5.659 5.659 5.045 0.614 RESID 62 (S): C 172.545 172.545 173.228 -0.683 RESID 62 (S): CA 56.974 56.974 57.572 -0.598 RESID 62 (S): CB 64.719 64.719 64.362 0.357 RESID 62 (S): H 8.986 8.986 8.825 0.161 RESID 63 (F): N 118.769 118.769 122.147 -3.378 RESID 63 (F): HA 5.016 5.016 5.050 -0.034 RESID 63 (F): C 172.500 172.500 173.707 -1.207 RESID 63 (F): CA 55.793 55.793 56.500 -0.707 RESID 63 (F): CB 39.459 39.459 41.552 -2.093 RESID 63 (F): H 8.514 8.514 8.531 -0.017 RESID 64 (T): N 120.318 120.318 120.171 0.147 RESID 64 (T): HA 5.617 5.617 4.810 0.807 RESID 64 (T): C 175.240 175.240 174.593 0.647 RESID 64 (T): CA 60.409 60.409 61.146 -0.737 RESID 64 (T): CB 71.213 71.213 70.313 0.900 RESID 64 (T): H 9.743 9.743 8.533 1.210 RESID 65 (I): N 127.640 127.640 127.378 0.262 RESID 65 (I): HA 4.089 4.089 3.871 0.218 RESID 65 (I): C 176.477 176.477 177.488 -1.011 RESID 65 (I): CA 59.299 59.299 61.868 -2.569 RESID 65 (I): CB 35.445 35.445 36.226 -0.781 RESID 65 (I): H 8.961 8.961 8.814 0.147 RESID 66 (D): N 117.361 117.361 124.357 -6.996 RESID 66 (D): HA 4.080 4.080 4.206 -0.126 RESID 66 (D): C 174.730 174.730 174.424 0.306 RESID 66 (D): CA 57.150 57.150 56.010 1.140 RESID 66 (D): CB 38.442 38.442 40.716 -2.274 RESID 66 (D): H 9.264 9.264 9.341 -0.077 RESID 67 (K): N 121.171 121.171 119.126 2.045 RESID 67 (K): HA 4.805 4.805 4.586 0.219 RESID 67 (K): C 175.115 175.115 174.757 0.358 RESID 67 (K): CA 53.900 53.900 54.391 -0.491 RESID 67 (K): CB 34.256 34.256 35.370 -1.114 RESID 67 (K): H 8.185 8.185 7.847 0.338 RESID 68 (E): N 130.373 130.373 126.677 3.696 RESID 68 (E): HA 4.194 4.194 4.414 -0.220 RESID 68 (E): C 175.449 175.449 175.490 -0.041 RESID 68 (E): CA 58.343 58.343 56.678 1.665 RESID 68 (E): H 8.879 8.879 8.762 0.117 RESID 69 (A): N 130.113 130.113 130.300 -0.187 RESID 69 (A): HA 4.924 4.924 4.638 0.286 RESID 69 (A): C 175.797 175.797 175.447 0.350 RESID 69 (A): CA 50.151 50.151 50.626 -0.475 RESID 69 (A): CB 22.239 22.239 22.744 -0.505 RESID 69 (A): H 8.864 8.864 9.055 -0.191 RESID 70 (D): N 120.889 120.889 121.644 -0.755 RESID 70 (D): HA 4.852 4.852 5.050 -0.198 RESID 70 (D): C 175.541 175.541 175.357 0.184 RESID 70 (D): CA 54.211 54.211 54.600 -0.389 RESID 70 (D): CB 41.052 41.052 41.584 -0.532 RESID 70 (D): H 8.319 8.319 8.690 -0.371 RESID 71 (M): N 125.005 125.005 122.173 2.832 RESID 71 (M): HA 4.743 4.743 5.097 -0.354 RESID 71 (M): C 174.047 174.047 174.024 0.023 RESID 71 (M): CA 54.265 54.265 53.863 0.402 RESID 71 (M): CB 39.844 39.844 37.688 2.156 RESID 71 (M): H 8.796 8.796 8.681 0.115 RESID 72 (E): N 118.909 118.909 119.885 -0.976 RESID 72 (E): HA 5.613 5.613 5.451 0.162 RESID 72 (E): C 176.109 176.109 175.180 0.929 RESID 72 (E): CA 53.790 53.790 54.740 -0.950 RESID 72 (E): CB 33.986 33.986 33.743 0.243 RESID 72 (E): H 9.225 9.225 9.229 -0.004 RESID 73 (T): N 109.667 109.667 116.029 -6.362 RESID 73 (T): HA 4.538 4.538 4.717 -0.179 RESID 73 (T): C 176.660 176.660 176.035 0.625 RESID 73 (T): CA 59.666 59.666 59.996 -0.330 RESID 73 (T): CB 69.710 69.710 70.103 -0.393 RESID 73 (T): H 8.904 8.904 8.712 0.192 RESID 74 (M): N 117.519 117.519 118.806 -1.287 RESID 74 (M): HA 4.776 4.776 4.341 0.435 RESID 74 (M): C 176.641 176.641 177.041 -0.400 RESID 74 (M): CA 58.631 58.631 57.546 1.085 RESID 74 (M): H 8.206 8.206 8.499 -0.293 RESID 75 (G): N 103.810 103.810 104.247 -0.437 RESID 75 (G): C 173.956 173.956 174.922 -0.966 RESID 75 (G): CA 43.728 43.728 44.804 -1.076 RESID 75 (G): H 8.067 8.067 7.608 0.459 RESID 76 (G): N 108.498 108.498 108.314 0.184 RESID 76 (G): C 173.267 173.267 174.195 -0.928 RESID 76 (G): CA 44.563 44.563 44.572 -0.009 RESID 76 (G): H 7.702 7.702 7.565 0.137 RESID 77 (R): N 121.161 121.161 121.094 0.067 RESID 77 (R): HA 4.348 4.348 4.462 -0.114 RESID 77 (R): C 176.083 176.083 175.412 0.671 RESID 77 (R): CA 55.350 55.350 55.243 0.107 RESID 77 (R): CB 30.904 30.904 31.213 -0.309 RESID 77 (R): H 7.328 7.328 7.833 -0.505 RESID 78 (K): N 126.790 126.790 125.604 1.186 RESID 78 (K): HA 5.147 5.147 4.957 0.190 RESID 78 (K): C 176.961 176.961 176.167 0.794 RESID 78 (K): CA 55.487 55.487 55.978 -0.491 RESID 78 (K): CB 32.769 32.769 33.326 -0.557 RESID 78 (K): H 8.771 8.771 8.674 0.097 RESID 79 (F): N 119.480 119.480 121.989 -2.509 RESID 79 (F): HA 4.898 4.898 5.023 -0.125 RESID 79 (F): C 171.587 171.587 173.310 -1.723 RESID 79 (F): CA 55.817 55.817 56.543 -0.726 RESID 79 (F): CB 40.702 40.702 41.857 -1.155 RESID 79 (F): H 8.794 8.794 8.538 0.256 RESID 80 (K): N 119.760 119.760 119.301 0.459 RESID 80 (K): HA 5.460 5.460 5.374 0.086 RESID 80 (K): C 176.538 176.538 175.436 1.102 RESID 80 (K): CA 53.988 53.988 55.243 -1.255 RESID 80 (K): CB 35.754 35.754 36.215 -0.460 RESID 80 (K): H 8.414 8.414 8.458 -0.044 RESID 81 (A): N 121.171 121.171 125.469 -4.298 RESID 81 (A): HA 4.738 4.738 4.639 0.099 RESID 81 (A): C 175.290 175.290 174.892 0.398 RESID 81 (A): CA 51.262 51.262 51.429 -0.168 RESID 81 (A): CB 22.568 22.568 22.299 0.269 RESID 81 (A): H 8.525 8.525 8.903 -0.378 RESID 82 (T): N 117.970 117.970 117.114 0.856 RESID 82 (T): HA 4.292 4.292 4.791 -0.499 RESID 82 (T): C 172.556 172.556 173.877 -1.321 RESID 82 (T): CA 61.640 61.640 61.716 -0.076 RESID 82 (T): CB 68.485 68.485 69.622 -1.137 RESID 82 (T): H 8.448 8.448 8.425 0.023 RESID 83 (V): N 131.564 131.564 126.256 5.308 RESID 83 (V): HA 3.784 3.784 4.566 -0.782 RESID 83 (V): C 174.167 174.167 174.492 -0.325 RESID 83 (V): CA 62.059 62.059 60.939 1.120 RESID 83 (V): CB 31.076 31.076 33.547 -2.471 RESID 83 (V): H 9.722 9.722 7.972 1.750 RESID 84 (K): N 125.930 125.930 123.646 2.284 RESID 84 (K): HA 4.851 4.851 4.800 0.051 RESID 84 (K): C 175.025 175.025 174.482 0.543 RESID 84 (K): CA 54.213 54.213 54.303 -0.090 RESID 84 (K): CB 35.076 35.076 36.050 -0.974 RESID 84 (K): H 8.541 8.541 8.951 -0.410 RESID 85 (M): N 119.366 119.366 120.333 -0.967 RESID 85 (M): HA 5.517 5.517 5.324 0.193 RESID 85 (M): C 175.698 175.698 175.200 0.498 RESID 85 (M): CA 54.256 54.256 54.561 -0.305 RESID 85 (M): CB 35.406 35.406 36.463 -1.057 RESID 85 (M): H 8.992 8.992 8.584 0.408 RESID 86 (E): N 125.741 125.741 125.306 0.435 RESID 86 (E): HA 4.654 4.654 4.542 0.112 RESID 86 (E): C 177.223 177.223 176.496 0.727 RESID 86 (E): CA 54.213 54.213 55.897 -1.684 RESID 86 (E): CB 31.578 31.578 30.529 1.049 RESID 86 (E): H 9.063 9.063 9.098 -0.035 RESID 87 (G): N 117.720 117.720 113.466 4.254 RESID 87 (G): C 175.275 175.275 174.953 0.322 RESID 87 (G): CA 46.902 46.902 44.762 2.140 RESID 87 (G): H 9.300 9.300 9.180 0.120 RESID 88 (G): N 109.070 109.070 103.892 5.178 RESID 88 (G): C 172.863 172.863 173.230 -0.367 RESID 88 (G): CA 44.853 44.853 45.312 -0.459 RESID 88 (G): H 8.739 8.739 8.499 0.240 RESID 89 (K): N 120.150 120.150 118.720 1.430 RESID 89 (K): HA 5.113 5.113 5.110 0.003 RESID 89 (K): C 175.487 175.487 175.566 -0.079 RESID 89 (K): CA 54.363 54.363 54.510 -0.146 RESID 89 (K): CB 33.753 33.753 34.596 -0.843 RESID 89 (K): H 7.853 7.853 7.536 0.317 RESID 90 (I): N 124.537 124.537 126.223 -1.686 RESID 90 (I): HA 4.489 4.489 4.354 0.135 RESID 90 (I): C 175.679 175.679 174.781 0.898 RESID 90 (I): CA 60.930 60.930 61.368 -0.438 RESID 90 (I): CB 38.367 38.367 37.525 0.842 RESID 90 (I): H 9.081 9.081 8.603 0.478 RESID 91 (V): N 124.871 124.871 129.215 -4.344 RESID 91 (V): HA 4.591 4.591 5.038 -0.447 RESID 91 (V): C 173.890 173.890 173.224 0.666 RESID 91 (V): CA 60.743 60.743 59.075 1.668 RESID 91 (V): CB 35.279 35.279 35.782 -0.503 RESID 91 (V): H 8.786 8.786 8.707 0.079 RESID 92 (A): N 129.590 129.590 131.120 -1.530 RESID 92 (A): HA 4.563 4.563 4.576 -0.013 RESID 92 (A): C 173.855 173.855 175.229 -1.374 RESID 92 (A): CA 49.864 49.864 49.769 0.095 RESID 92 (A): CB 21.948 21.948 21.794 0.154 RESID 92 (A): H 9.228 9.228 8.995 0.233 RESID 93 (D): N 121.654 121.654 122.694 -1.040 RESID 93 (D): HA 5.342 5.342 4.769 0.573 RESID 93 (D): C 173.521 173.521 174.614 -1.093 RESID 93 (D): CA 53.658 53.658 53.888 -0.230 RESID 93 (D): CB 44.462 44.462 42.358 2.104 RESID 93 (D): H 8.326 8.326 7.645 0.681 RESID 94 (F): N 122.296 122.296 123.329 -1.033 RESID 94 (F): HA 5.024 5.024 4.824 0.200 RESID 94 (F): CA 53.952 53.952 55.584 -1.632 RESID 94 (F): CB 38.958 38.958 42.410 -3.452 RESID 94 (F): H 8.776 8.776 7.838 0.938 RESID 95 (P): HA 4.396 4.396 4.650 -0.254 RESID 95 (P): C 177.375 177.375 176.751 0.624 RESID 95 (P): CA 64.386 64.386 63.551 0.835 RESID 95 (P): CB 30.432 30.432 31.579 -1.147 RESID 96 (N): N 120.924 120.924 118.240 2.684 RESID 96 (N): HA 4.619 4.619 4.357 0.262 RESID 96 (N): C 174.189 174.189 173.267 0.922 RESID 96 (N): CA 53.442 53.442 54.598 -1.156 RESID 96 (N): CB 38.069 38.069 37.495 0.574 RESID 96 (N): H 9.183 9.183 9.042 0.141 RESID 97 (Y): N 120.943 120.943 118.602 2.341 RESID 97 (Y): HA 4.804 4.804 5.610 -0.806 RESID 97 (Y): C 172.713 172.713 173.512 -0.799 RESID 97 (Y): CA 59.314 59.314 57.077 2.237 RESID 97 (Y): CB 40.512 40.512 41.815 -1.303 RESID 97 (Y): H 8.066 8.066 7.454 0.612 RESID 98 (H): N 128.370 128.370 127.720 0.650 RESID 98 (H): HA 5.466 5.466 5.180 0.286 RESID 98 (H): C 172.821 172.821 173.201 -0.380 RESID 98 (H): CA 54.311 54.311 54.949 -0.638 RESID 98 (H): CB 31.053 31.053 32.676 -1.623 RESID 98 (H): H 8.786 8.786 8.738 0.048 RESID 99 (H): N 130.146 130.146 130.318 -0.172 RESID 99 (H): HA 5.689 5.689 5.520 0.169 RESID 99 (H): C 173.405 173.405 173.947 -0.542 RESID 99 (H): CA 55.101 55.101 53.648 1.453 RESID 99 (H): CB 34.888 34.888 31.879 3.009 RESID 99 (H): H 8.963 8.963 8.272 0.691 RESID 100 (T): N 117.843 117.843 120.722 -2.879 RESID 100 (T): HA 5.597 5.597 5.520 0.077 RESID 100 (T): C 172.563 172.563 172.776 -0.213 RESID 100 (T): CA 57.863 57.863 59.978 -2.115 RESID 100 (T): CB 71.830 71.830 71.193 0.637 RESID 100 (T): H 8.871 8.871 8.741 0.130 RESID 101 (A): N 121.591 121.591 127.250 -5.659 RESID 101 (A): HA 5.318 5.318 5.344 -0.026 RESID 101 (A): C 175.540 175.540 175.563 -0.023 RESID 101 (A): CA 50.320 50.320 50.089 0.231 RESID 101 (A): CB 22.819 22.819 21.821 0.998 RESID 101 (A): H 8.825 8.825 9.035 -0.210 RESID 102 (E): N 118.491 118.491 120.457 -1.966 RESID 102 (E): HA 5.194 5.194 5.074 0.120 RESID 102 (E): C 172.497 172.497 174.248 -1.751 RESID 102 (E): CA 53.879 53.879 54.929 -1.050 RESID 102 (E): H 8.785 8.785 8.460 0.325 RESID 103 (I): N 121.813 121.813 120.841 0.972 RESID 103 (I): HA 5.129 5.129 5.206 -0.077 RESID 103 (I): C 177.119 177.119 175.708 1.411 RESID 103 (I): CA 56.631 56.631 59.536 -2.905 RESID 103 (I): CB 34.564 34.564 37.317 -2.753 RESID 103 (I): H 8.442 8.442 8.549 -0.107 RESID 104 (S): N 122.295 122.295 122.862 -0.567 RESID 104 (S): HA 4.783 4.783 4.682 0.101 RESID 104 (S): CA 55.521 55.521 57.514 -1.993 RESID 104 (S): CB 63.426 63.426 64.885 -1.458 RESID 104 (S): H 9.119 9.119 8.931 0.188 RESID 105 (G): C 175.730 175.730 174.666 1.064 RESID 105 (G): CA 46.925 46.925 45.465 1.460 RESID 106 (G): N 105.123 105.123 105.797 -0.674 RESID 106 (G): C 173.229 173.229 173.821 -0.592 RESID 106 (G): CA 44.771 44.771 45.142 -0.371 RESID 106 (G): H 8.476 8.476 8.624 -0.148 RESID 107 (K): N 119.187 119.187 118.322 0.865 RESID 107 (K): HA 4.856 4.856 4.796 0.060 RESID 107 (K): C 174.072 174.072 174.382 -0.310 RESID 107 (K): CA 54.240 54.240 54.794 -0.553 RESID 107 (K): CB 34.508 34.508 36.191 -1.683 RESID 107 (K): H 7.639 7.639 7.364 0.275 RESID 108 (L): N 122.725 122.725 125.192 -2.467 RESID 108 (L): HA 4.793 4.793 5.219 -0.426 RESID 108 (L): C 174.906 174.906 174.647 0.259 RESID 108 (L): CA 54.275 54.275 53.910 0.365 RESID 108 (L): CB 42.801 42.801 42.893 -0.092 RESID 108 (L): H 8.481 8.481 8.966 -0.485 RESID 109 (V): N 130.844 130.844 128.070 2.774 RESID 109 (V): HA 4.953 4.953 5.298 -0.345 RESID 109 (V): C 176.004 176.004 173.888 2.116 RESID 109 (V): CA 61.541 61.541 59.655 1.886 RESID 109 (V): CB 32.721 32.721 35.234 -2.513 RESID 109 (V): H 9.391 9.391 9.011 0.380 RESID 110 (E): N 130.618 130.618 129.697 0.921 RESID 110 (E): HA 5.393 5.393 5.380 0.013 RESID 110 (E): C 175.537 175.537 175.626 -0.089 RESID 110 (E): CA 53.476 53.476 54.582 -1.106 RESID 110 (E): H 9.386 9.386 8.532 0.854 RESID 111 (I): N 126.952 126.952 127.339 -0.387 RESID 111 (I): HA 4.910 4.910 4.608 0.302 RESID 111 (I): C 175.156 175.156 174.967 0.189 RESID 111 (I): CA 59.562 59.562 60.377 -0.815 RESID 111 (I): CB 39.029 39.029 39.451 -0.422 RESID 111 (I): H 8.912 8.912 9.047 -0.135 RESID 112 (S): N 125.389 125.389 124.501 0.888 RESID 112 (S): HA 5.524 5.524 5.597 -0.073 RESID 112 (S): C 172.120 172.120 174.129 -2.009 RESID 112 (S): CA 55.756 55.756 55.800 -0.044 RESID 112 (S): CB 64.025 64.025 63.507 0.518 RESID 112 (S): H 9.495 9.495 9.208 0.287 RESID 113 (T): N 119.329 119.329 123.256 -3.927 RESID 113 (T): HA 5.633 5.633 5.215 0.418 RESID 113 (T): C 174.911 174.911 173.835 1.076 RESID 113 (T): CA 60.362 60.362 61.507 -1.145 RESID 113 (T): CB 70.377 70.377 70.286 0.091 RESID 113 (T): H 9.274 9.274 8.998 0.276 RESID 114 (S): N 121.027 121.027 120.619 0.408 RESID 114 (S): HA 4.479 4.479 5.252 -0.773 RESID 114 (S): C 174.507 174.507 174.139 0.368 RESID 114 (S): CA 57.423 57.423 57.340 0.083 RESID 114 (S): CB 64.798 64.798 64.910 -0.112 RESID 114 (S): H 8.657 8.657 8.904 -0.247 RESID 115 (S): N 122.405 122.405 120.745 1.660 RESID 115 (S): HA 4.092 4.092 4.038 0.054 RESID 115 (S): C 174.387 174.387 174.581 -0.194 RESID 115 (S): CA 58.417 58.417 59.136 -0.719 RESID 115 (S): CB 61.860 61.860 62.423 -0.563 RESID 115 (S): H 9.265 9.265 9.158 0.107 RESID 116 (G): N 103.741 103.741 104.736 -0.995 RESID 116 (G): C 173.618 173.618 174.175 -0.557 RESID 116 (G): CA 44.584 44.584 44.876 -0.292 RESID 116 (G): H 8.730 8.730 7.988 0.742 RESID 117 (V): N 123.819 123.819 124.709 -0.890 RESID 117 (V): HA 4.242 4.242 4.041 0.201 RESID 117 (V): C 173.712 173.712 175.354 -1.642 RESID 117 (V): CA 61.946 61.946 62.952 -1.006 RESID 117 (V): CB 32.244 32.244 32.141 0.103 RESID 117 (V): H 8.177 8.177 7.729 0.448 RESID 118 (V): N 127.074 127.074 128.005 -0.931 RESID 118 (V): HA 4.519 4.519 4.246 0.273 RESID 118 (V): C 174.793 174.793 174.862 -0.069 RESID 118 (V): CA 61.227 61.227 61.542 -0.315 RESID 118 (V): CB 32.503 32.503 31.925 0.578 RESID 118 (V): H 8.441 8.441 8.507 -0.066 RESID 119 (Y): N 131.178 131.178 131.144 0.034 RESID 119 (Y): HA 5.095 5.095 4.884 0.211 RESID 119 (Y): C 173.029 173.029 173.461 -0.432 RESID 119 (Y): CA 54.862 54.862 56.020 -1.157 RESID 119 (Y): CB 40.213 40.213 40.467 -0.254 RESID 119 (Y): H 9.315 9.315 9.196 0.119 RESID 120 (K): N 126.654 126.654 127.613 -0.959 RESID 120 (K): HA 4.922 4.922 5.086 -0.164 RESID 120 (K): C 173.813 173.813 174.546 -0.733 RESID 120 (K): CA 53.685 53.685 54.120 -0.435 RESID 120 (K): CB 36.014 36.014 36.309 -0.295 RESID 120 (K): H 7.342 7.342 8.429 -1.087 RESID 121 (R): N 124.124 124.124 121.577 2.547 RESID 121 (R): HA 4.798 4.798 4.918 -0.120 RESID 121 (R): C 174.874 174.874 174.600 0.274 RESID 121 (R): CB 34.257 34.257 33.641 0.616 RESID 121 (R): H 9.087 9.087 8.593 0.494 RESID 122 (T): N 122.859 122.859 121.317 1.542 RESID 122 (T): HA 5.224 5.224 5.291 -0.067 RESID 122 (T): C 174.321 174.321 173.836 0.485 RESID 122 (T): CA 62.177 62.177 61.644 0.533 RESID 122 (T): CB 69.459 69.459 70.663 -1.204 RESID 122 (T): H 9.358 9.358 9.094 0.264 RESID 123 (S): N 123.389 123.389 122.803 0.586 RESID 123 (S): HA 5.196 5.196 5.340 -0.144 RESID 123 (S): C 172.464 172.464 173.311 -0.847 RESID 123 (S): CA 57.571 57.571 57.392 0.179 RESID 123 (S): CB 65.697 65.697 66.540 -0.843 RESID 123 (S): H 9.749 9.749 9.500 0.249 RESID 124 (K): N 125.058 125.058 122.717 2.341 RESID 124 (K): HA 4.681 4.681 4.569 0.112 RESID 124 (K): C 175.141 175.141 175.508 -0.367 RESID 124 (K): CA 54.444 54.444 55.464 -1.020 RESID 124 (K): CB 33.492 33.492 34.038 -0.546 RESID 124 (K): H 8.808 8.808 8.162 0.646 RESID 125 (K): N 126.114 126.114 123.954 2.160 RESID 125 (K): HA 4.367 4.367 4.650 -0.283 RESID 125 (K): C 176.828 176.828 175.495 1.333 RESID 125 (K): CA 56.752 56.752 54.945 1.807 RESID 125 (K): CB 32.912 32.912 32.303 0.608 RESID 125 (K): H 9.215 9.215 8.629 0.586 RESID 126 (I): N 125.207 125.207 125.533 -0.326 RESID 126 (I): HA 4.302 4.302 4.566 -0.264 RESID 126 (I): C 175.240 175.240 173.812 1.428 RESID 126 (I): CA 60.067 60.067 59.785 0.282 RESID 126 (I): CB 38.611 38.611 41.097 -2.486 RESID 126 (I): H 8.777 8.777 8.437 0.340 N HA C CA CB H RESID 3 (T): 1.451 -0.338 -1.045 -0.405 -0.108 -0.418 RESID 4 (G): 1.790 ----- -2.543 -0.091 ----- 0.134 RESID 5 (K): -0.006 -0.025 -0.556 -0.241 -0.131 0.070 RESID 6 (Y): 0.578 -0.101 -0.842 -1.108 -1.038 0.966 RESID 7 (E): 1.017 -0.172 -0.680 0.177 -0.856 0.998 RESID 8 (F): 1.361 0.335 -1.373 0.006 1.472 -0.794 RESID 9 (E): 2.417 0.088 -1.032 -0.012 0.619 0.780 RESID 10 (S): -2.056 -0.378 -0.782 0.383 -1.363 -0.333 RESID 11 (D): -0.361 0.243 0.511 -1.958 ----- 0.133 RESID 12 (E): -2.642 0.170 0.074 ----- 0.449 -0.257 RESID 13 (N): -2.091 0.248 0.151 -1.411 -0.032 -0.072 RESID 14 (Y): -2.675 0.004 0.197 -0.545 0.440 0.944 RESID 15 (D): -2.738 -0.192 -0.145 -0.766 0.472 -0.797 RESID 16 (D): -1.942 -0.007 0.647 -1.281 -1.185 0.309 RESID 17 (F): -0.777 0.047 -0.158 0.316 0.780 -0.251 RESID 18 (V): -6.657 0.271 0.863 -1.869 -1.425 -0.128 RESID 19 (K): 1.128 0.044 0.858 -0.109 -0.118 -0.574 RESID 20 (K): 1.423 -0.016 0.171 -0.889 -1.833 0.193 RESID 21 (I): -2.419 0.298 0.324 -0.232 -1.058 -0.079 RESID 22 (G): 0.071 ----- 0.213 0.959 ----- 0.003 RESID 23 (L): -2.505 -0.330 ----- 0.679 -0.200 -0.673 RESID 24 (P): ----- 0.087 0.400 -0.486 -0.339 ----- RESID 25 (A): -4.229 -0.064 0.098 -0.250 -0.229 0.010 RESID 26 (D): -2.639 0.031 0.446 -1.772 -2.091 0.123 RESID 27 (K): 3.469 -0.138 -1.011 0.456 -1.153 -0.127 RESID 28 (I): -2.532 -0.276 2.123 -0.321 -1.149 -0.509 RESID 29 (E): 0.316 0.218 0.031 -0.369 -1.358 -0.681 RESID 30 (M): -1.085 -0.233 0.225 1.087 -0.023 0.094 RESID 31 (G): -0.684 ----- -1.059 0.889 ----- -0.332 RESID 32 (R): -0.142 -0.775 0.880 0.872 -0.811 -0.395 RESID 33 (N): 10.571 0.618 -0.222 -0.094 0.888 1.016 RESID 34 (C): 0.295 -0.329 -0.211 -1.152 -2.462 -0.225 RESID 35 (K): 8.915 -0.076 0.121 -0.772 -0.865 0.111 RESID 36 (I): 0.930 -0.533 1.174 3.923 2.428 -0.511 RESID 37 (V): 1.274 0.085 -0.688 -0.638 0.859 -0.497 RESID 38 (T): 1.520 0.212 0.213 -0.056 1.162 0.113 RESID 39 (E): -2.411 0.480 -0.666 -1.471 1.248 0.600 RESID 40 (V): -1.040 -0.562 0.825 -0.150 0.520 0.295 RESID 41 (V): -1.284 -0.222 -0.577 1.531 0.611 0.431 RESID 42 (Q): 2.689 0.320 -0.856 -2.046 0.633 -0.420 RESID 43 (N): 0.363 -0.048 0.025 -0.601 0.506 0.742 RESID 44 (G): 4.462 ----- -1.214 0.779 ----- 0.823 RESID 45 (N): 1.489 0.146 0.456 -0.373 -1.157 0.403 RESID 46 (D): 0.295 0.105 0.496 0.466 -0.585 0.627 RESID 47 (F): -3.612 -0.139 1.737 0.854 1.941 0.767 RESID 48 (T): 1.961 -0.124 -1.368 1.911 -0.155 0.437 RESID 49 (W): 4.569 -0.085 0.869 1.143 -0.385 0.240 RESID 50 (T): 8.112 1.066 -0.603 -0.204 1.834 0.891 RESID 51 (Q): -2.417 -0.103 0.108 2.313 -0.660 0.143 RESID 52 (H): -2.176 0.159 0.761 -1.101 -2.321 0.430 RESID 53 (F): 4.281 -0.349 ----- 2.785 -0.726 -0.075 RESID 54 (P): ----- -0.080 0.769 0.057 -0.597 ----- RESID 55 (G): 0.816 ----- 1.097 0.187 ----- 0.343 RESID 56 (G): 0.948 ----- 1.382 -0.244 ----- 0.734 RESID 57 (R): 4.767 -0.073 0.727 0.254 0.591 -0.018 RESID 58 (T): 6.030 0.549 -0.515 1.309 -0.082 0.467 RESID 59 (T): 6.517 -0.153 -0.287 0.372 -0.556 0.516 RESID 60 (T): 0.090 -0.130 -1.130 0.212 -0.018 0.401 RESID 61 (N): -2.146 0.173 -0.380 -0.285 1.520 -0.383 RESID 62 (S): 0.355 0.614 -0.683 -0.598 0.357 0.161 RESID 63 (F): -3.378 -0.034 -1.207 -0.707 -2.093 -0.017 RESID 64 (T): 0.147 0.807 0.647 -0.737 0.900 1.210 RESID 65 (I): 0.262 0.218 -1.011 -2.569 -0.781 0.147 RESID 66 (D): -6.996 -0.126 0.306 1.140 -2.274 -0.077 RESID 67 (K): 2.045 0.219 0.358 -0.491 -1.114 0.338 RESID 68 (E): 3.696 -0.220 -0.041 1.665 ----- 0.117 RESID 69 (A): -0.187 0.286 0.350 -0.475 -0.505 -0.191 RESID 70 (D): -0.755 -0.198 0.184 -0.389 -0.532 -0.371 RESID 71 (M): 2.832 -0.354 0.023 0.402 2.156 0.115 RESID 72 (E): -0.976 0.162 0.929 -0.950 0.243 -0.004 RESID 73 (T): -6.362 -0.179 0.625 -0.330 -0.393 0.192 RESID 74 (M): -1.287 0.435 -0.400 1.085 ----- -0.293 RESID 75 (G): -0.437 ----- -0.966 -1.076 ----- 0.459 RESID 76 (G): 0.184 ----- -0.928 -0.009 ----- 0.137 RESID 77 (R): 0.067 -0.114 0.671 0.107 -0.309 -0.505 RESID 78 (K): 1.186 0.190 0.794 -0.491 -0.557 0.097 RESID 79 (F): -2.509 -0.125 -1.723 -0.726 -1.155 0.256 RESID 80 (K): 0.459 0.086 1.102 -1.255 -0.460 -0.044 RESID 81 (A): -4.298 0.099 0.398 -0.168 0.269 -0.378 RESID 82 (T): 0.856 -0.499 -1.321 -0.076 -1.137 0.023 RESID 83 (V): 5.308 -0.782 -0.325 1.120 -2.471 1.750 RESID 84 (K): 2.284 0.051 0.543 -0.090 -0.974 -0.410 RESID 85 (M): -0.967 0.193 0.498 -0.305 -1.057 0.408 RESID 86 (E): 0.435 0.112 0.727 -1.684 1.049 -0.035 RESID 87 (G): 4.254 ----- 0.322 2.140 ----- 0.120 RESID 88 (G): 5.178 ----- -0.367 -0.459 ----- 0.240 RESID 89 (K): 1.430 0.003 -0.079 -0.146 -0.843 0.317 RESID 90 (I): -1.686 0.135 0.898 -0.438 0.842 0.478 RESID 91 (V): -4.344 -0.447 0.666 1.668 -0.503 0.079 RESID 92 (A): -1.530 -0.013 -1.374 0.095 0.154 0.233 RESID 93 (D): -1.040 0.573 -1.093 -0.230 2.104 0.681 RESID 94 (F): -1.033 0.200 ----- -1.632 -3.452 0.938 RESID 95 (P): ----- -0.254 0.624 0.835 -1.147 ----- RESID 96 (N): 2.684 0.262 0.922 -1.156 0.574 0.141 RESID 97 (Y): 2.341 -0.806 -0.799 2.237 -1.303 0.612 RESID 98 (H): 0.650 0.286 -0.380 -0.638 -1.623 0.048 RESID 99 (H): -0.172 0.169 -0.542 1.453 3.009 0.691 RESID 100 (T): -2.879 0.077 -0.213 -2.115 0.637 0.130 RESID 101 (A): -5.659 -0.026 -0.023 0.231 0.998 -0.210 RESID 102 (E): -1.966 0.120 -1.751 -1.050 ----- 0.325 RESID 103 (I): 0.972 -0.077 1.411 -2.905 -2.753 -0.107 RESID 104 (S): -0.567 0.101 ----- -1.993 -1.458 0.188 RESID 105 (G): ----- ----- 1.064 1.460 ----- ----- RESID 106 (G): -0.674 ----- -0.592 -0.371 ----- -0.148 RESID 107 (K): 0.865 0.060 -0.310 -0.553 -1.683 0.275 RESID 108 (L): -2.467 -0.426 0.259 0.365 -0.092 -0.485 RESID 109 (V): 2.774 -0.345 2.116 1.886 -2.513 0.380 RESID 110 (E): 0.921 0.013 -0.089 -1.106 ----- 0.854 RESID 111 (I): -0.387 0.302 0.189 -0.815 -0.422 -0.135 RESID 112 (S): 0.888 -0.073 -2.009 -0.044 0.518 0.287 RESID 113 (T): -3.927 0.418 1.076 -1.145 0.091 0.276 RESID 114 (S): 0.408 -0.773 0.368 0.083 -0.112 -0.247 RESID 115 (S): 1.660 0.054 -0.194 -0.719 -0.563 0.107 RESID 116 (G): -0.995 ----- -0.557 -0.292 ----- 0.742 RESID 117 (V): -0.890 0.201 -1.642 -1.006 0.103 0.448 RESID 118 (V): -0.931 0.273 -0.069 -0.315 0.578 -0.066 RESID 119 (Y): 0.034 0.211 -0.432 -1.157 -0.254 0.119 RESID 120 (K): -0.959 -0.164 -0.733 -0.435 -0.295 -1.087 RESID 121 (R): 2.547 -0.120 0.274 ----- 0.616 0.494 RESID 122 (T): 1.542 -0.067 0.485 0.533 -1.204 0.264 RESID 123 (S): 0.586 -0.144 -0.847 0.179 -0.843 0.249 RESID 124 (K): 2.341 0.112 -0.367 -1.020 -0.546 0.646 RESID 125 (K): 2.160 -0.283 1.333 1.807 0.608 0.586 RESID 126 (I): -0.326 -0.264 1.428 0.282 -2.486 0.340 DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 121 Average Difference: -0.180 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 138 Average Difference: -0.032 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 121 Average Difference: 0.013 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 123 Average Difference: 0.095 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 107 Average Difference: 0.284 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 121 Average Difference: -0.163 +/- 0.467 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 118.999 -4.578 RESID 2 (F): HA 4.205 4.205 4.848 -0.643 RESID 2 (F): C 177.675 177.675 177.137 0.538 RESID 2 (F): CA 59.748 59.748 58.114 1.633 RESID 2 (F): CB 41.014 41.014 39.497 1.517 RESID 2 (F): H 9.501 9.501 8.399 1.102 RESID 3 (T): N 118.304 118.304 116.022 2.282 RESID 3 (T): HA 4.021 4.021 4.350 -0.329 RESID 3 (T): C 173.811 173.811 174.980 -1.169 RESID 3 (T): CA 63.646 63.646 64.254 -0.608 RESID 3 (T): CB 69.230 69.230 68.881 0.349 RESID 3 (T): H 7.721 7.721 8.220 -0.499 RESID 4 (G): N 113.320 113.320 111.665 1.655 RESID 4 (G): C 169.382 169.382 172.038 -2.656 RESID 4 (G): CA 44.343 44.343 44.597 -0.254 RESID 4 (G): H 8.881 8.881 8.657 0.224 RESID 5 (K): N 120.330 120.330 120.286 0.044 RESID 5 (K): HA 5.255 5.255 5.151 0.104 RESID 5 (K): C 174.306 174.306 174.787 -0.481 RESID 5 (K): CA 54.232 54.232 54.557 -0.326 RESID 5 (K): CB 35.137 35.137 35.008 0.129 RESID 5 (K): H 7.914 7.914 7.830 0.084 RESID 6 (Y): N 122.260 122.260 122.249 0.011 RESID 6 (Y): HA 5.617 5.617 5.748 -0.131 RESID 6 (Y): C 174.519 174.519 175.314 -0.795 RESID 6 (Y): CA 55.158 55.158 56.193 -1.035 RESID 6 (Y): CB 41.637 41.637 42.363 -0.726 RESID 6 (Y): H 9.736 9.736 8.863 0.873 RESID 7 (E): N 122.025 122.025 121.273 0.752 RESID 7 (E): HA 5.096 5.096 5.108 -0.012 RESID 7 (E): C 174.888 174.888 175.563 -0.675 RESID 7 (E): CA 53.988 53.988 54.028 -0.040 RESID 7 (E): CB 33.716 33.716 34.247 -0.531 RESID 7 (E): H 9.461 9.461 8.499 0.962 RESID 8 (F): N 126.529 126.529 124.554 1.975 RESID 8 (F): HA 4.599 4.599 4.263 0.336 RESID 8 (F): C 172.999 172.999 175.103 -2.104 RESID 8 (F): CA 59.847 59.847 60.572 -0.725 RESID 8 (F): CB 40.687 40.687 39.017 1.670 RESID 8 (F): H 7.986 7.986 8.654 -0.668 RESID 9 (E): N 129.046 129.046 126.261 2.785 RESID 9 (E): HA 4.306 4.306 4.617 -0.311 RESID 9 (E): C 174.528 174.528 176.238 -1.710 RESID 9 (E): CA 56.545 56.545 57.111 -0.566 RESID 9 (E): CB 32.798 32.798 32.258 0.540 RESID 9 (E): H 9.151 9.151 8.581 0.570 RESID 10 (S): N 111.041 111.041 112.989 -1.948 RESID 10 (S): HA 4.258 4.258 4.913 -0.655 RESID 10 (S): C 171.216 171.216 172.037 -0.821 RESID 10 (S): CA 57.930 57.930 57.463 0.467 RESID 10 (S): CB 64.720 64.720 66.443 -1.723 RESID 10 (S): H 7.612 7.612 8.036 -0.424 RESID 11 (D): N 118.058 118.058 118.891 -0.833 RESID 11 (D): HA 5.500 5.500 5.373 0.127 RESID 11 (D): C 174.845 174.845 174.939 -0.094 RESID 11 (D): CA 51.633 51.633 53.198 -1.565 RESID 11 (D): H 8.632 8.632 8.380 0.252 RESID 12 (E): N 117.523 117.523 119.487 -1.964 RESID 12 (E): HA 4.782 4.782 4.585 0.197 RESID 12 (E): C 175.293 175.293 175.927 -0.634 RESID 12 (E): CB 33.450 33.450 33.257 0.193 RESID 12 (E): H 8.562 8.562 8.703 -0.141 RESID 13 (N): N 118.877 118.877 121.090 -2.213 RESID 13 (N): HA 4.742 4.742 4.537 0.205 RESID 13 (N): C 175.303 175.303 175.051 0.252 RESID 13 (N): CA 53.373 53.373 54.385 -1.012 RESID 13 (N): CB 37.207 37.207 37.567 -0.360 RESID 13 (N): H 9.110 9.110 9.166 -0.056 RESID 14 (Y): N 118.061 118.061 120.728 -2.667 RESID 14 (Y): HA 4.015 4.015 4.211 -0.196 RESID 14 (Y): C 176.581 176.581 176.326 0.255 RESID 14 (Y): CA 62.797 62.797 62.629 0.168 RESID 14 (Y): CB 38.998 38.998 38.866 0.132 RESID 14 (Y): H 8.731 8.731 8.381 0.350 RESID 15 (D): N 115.317 115.317 118.169 -2.852 RESID 15 (D): HA 4.112 4.112 4.307 -0.195 RESID 15 (D): C 178.333 178.333 178.735 -0.402 RESID 15 (D): CA 57.819 57.819 58.075 -0.256 RESID 15 (D): CB 40.410 40.410 39.697 0.713 RESID 15 (D): H 8.316 8.316 8.867 -0.551 RESID 16 (D): N 117.774 117.774 119.703 -1.929 RESID 16 (D): HA 4.392 4.392 4.423 -0.031 RESID 16 (D): C 178.597 178.597 178.347 0.250 RESID 16 (D): CA 56.348 56.348 56.932 -0.584 RESID 16 (D): CB 39.883 39.883 40.826 -0.943 RESID 16 (D): H 8.449 8.449 8.373 0.076 RESID 17 (F): N 120.363 120.363 120.868 -0.505 RESID 17 (F): HA 4.068 4.068 4.051 0.017 RESID 17 (F): C 176.755 176.755 176.976 -0.221 RESID 17 (F): CA 61.840 61.840 61.039 0.801 RESID 17 (F): CB 39.794 39.794 38.823 0.971 RESID 17 (F): H 7.931 7.931 7.606 0.325 RESID 18 (V): N 110.180 110.180 117.031 -6.851 RESID 18 (V): HA 3.595 3.595 3.291 0.304 RESID 18 (V): C 178.434 178.434 177.669 0.765 RESID 18 (V): CA 64.697 64.697 66.617 -1.920 RESID 18 (V): CB 29.602 29.602 31.032 -1.430 RESID 18 (V): H 8.294 8.294 8.392 -0.098 RESID 19 (K): N 119.749 119.749 117.985 1.764 RESID 19 (K): HA 4.108 4.108 4.076 0.032 RESID 19 (K): C 179.796 179.796 178.875 0.921 RESID 19 (K): CA 58.320 58.320 57.970 0.350 RESID 19 (K): CB 31.918 31.918 31.867 0.051 RESID 19 (K): H 7.382 7.382 8.132 -0.750 RESID 20 (K): N 121.187 121.187 119.839 1.348 RESID 20 (K): HA 4.071 4.071 4.149 -0.078 RESID 20 (K): C 179.071 179.071 178.630 0.441 RESID 20 (K): CA 57.347 57.347 58.130 -0.783 RESID 20 (K): CB 30.633 30.633 32.486 -1.853 RESID 20 (K): H 7.718 7.718 7.315 0.403 RESID 21 (I): N 109.363 109.363 112.362 -2.999 RESID 21 (I): HA 4.212 4.212 3.909 0.303 RESID 21 (I): C 176.366 176.366 176.218 0.148 RESID 21 (I): CA 61.610 61.610 62.187 -0.577 RESID 21 (I): CB 36.968 36.968 38.120 -1.152 RESID 21 (I): H 7.591 7.591 7.706 -0.115 RESID 22 (G): N 107.961 107.961 108.050 -0.089 RESID 22 (G): C 174.877 174.877 174.561 0.316 RESID 22 (G): CA 45.510 45.510 44.497 1.013 RESID 22 (G): H 7.260 7.260 7.383 -0.123 RESID 23 (L): N 120.597 120.597 122.909 -2.312 RESID 23 (L): HA 4.207 4.207 4.571 -0.364 RESID 23 (L): CA 52.923 52.923 52.062 0.861 RESID 23 (L): CB 42.241 42.241 42.471 -0.230 RESID 23 (L): H 7.314 7.314 7.889 -0.575 RESID 24 (P): HA 4.537 4.537 4.493 0.044 RESID 24 (P): C 177.702 177.702 177.341 0.361 RESID 24 (P): CA 61.891 61.891 62.276 -0.385 RESID 24 (P): CB 32.260 32.260 32.863 -0.603 RESID 25 (A): N 123.142 123.142 126.913 -3.771 RESID 25 (A): HA 3.935 3.935 4.007 -0.072 RESID 25 (A): C 179.461 179.461 179.430 0.031 RESID 25 (A): CA 55.314 55.314 55.456 -0.142 RESID 25 (A): CB 18.220 18.220 18.452 -0.232 RESID 25 (A): H 8.738 8.738 8.726 0.012 RESID 26 (D): N 115.440 115.440 118.074 -2.634 RESID 26 (D): HA 4.379 4.379 4.370 0.009 RESID 26 (D): C 179.291 179.291 178.843 0.448 RESID 26 (D): CA 56.015 56.015 57.819 -1.804 RESID 26 (D): CB 38.136 38.136 40.304 -2.168 RESID 26 (D): H 8.971 8.971 8.815 0.156 RESID 27 (K): N 122.292 122.292 118.191 4.101 RESID 27 (K): HA 4.160 4.160 4.265 -0.105 RESID 27 (K): C 177.758 177.758 178.395 -0.637 RESID 27 (K): CA 58.022 58.022 56.930 1.092 RESID 27 (K): CB 31.334 31.334 32.348 -1.014 RESID 27 (K): H 7.434 7.434 7.538 -0.104 RESID 28 (I): N 119.737 119.737 122.295 -2.558 RESID 28 (I): HA 3.586 3.586 3.867 -0.281 RESID 28 (I): C 180.386 180.386 178.269 2.117 RESID 28 (I): CA 65.027 65.027 65.433 -0.406 RESID 28 (I): CB 37.002 37.002 38.072 -1.070 RESID 28 (I): H 8.016 8.016 8.585 -0.569 RESID 29 (E): N 117.216 117.216 117.212 0.004 RESID 29 (E): HA 4.294 4.294 4.155 0.139 RESID 29 (E): C 179.024 179.024 179.037 -0.013 RESID 29 (E): CA 58.139 58.139 58.747 -0.608 RESID 29 (E): CB 28.028 28.028 29.402 -1.374 RESID 29 (E): H 7.755 7.755 8.233 -0.478 RESID 30 (M): N 119.183 119.183 119.755 -0.572 RESID 30 (M): HA 4.194 4.194 4.365 -0.171 RESID 30 (M): C 177.683 177.683 177.039 0.644 RESID 30 (M): CA 58.150 58.150 56.376 1.774 RESID 30 (M): CB 33.162 33.162 32.886 0.276 RESID 30 (M): H 7.659 7.659 7.756 -0.097 RESID 31 (G): N 102.603 102.603 103.443 -0.840 RESID 31 (G): C 172.264 172.264 173.480 -1.216 RESID 31 (G): CA 45.433 45.433 44.573 0.860 RESID 31 (G): H 7.839 7.839 8.332 -0.493 RESID 32 (R): N 121.453 121.453 122.245 -0.792 RESID 32 (R): HA 3.072 3.072 4.085 -1.013 RESID 32 (R): C 175.932 175.932 175.754 0.178 RESID 32 (R): CA 56.894 56.894 55.837 1.057 RESID 32 (R): CB 29.004 29.004 30.229 -1.225 RESID 32 (R): H 6.954 6.954 7.468 -0.514 RESID 33 (N): N 127.905 127.905 118.207 9.698 RESID 33 (N): HA 4.066 4.066 3.873 0.193 RESID 33 (N): C 173.939 173.939 173.856 0.083 RESID 33 (N): CA 53.539 53.539 53.827 -0.288 RESID 33 (N): CB 37.017 37.017 37.241 -0.224 RESID 33 (N): H 8.990 8.990 8.359 0.631 RESID 34 (C): N 116.649 116.649 118.065 -1.416 RESID 34 (C): HA 4.018 4.018 4.302 -0.284 RESID 34 (C): C 175.384 175.384 174.835 0.549 RESID 34 (C): CA 57.216 57.216 58.778 -1.562 RESID 34 (C): CB 27.200 27.200 29.340 -2.140 RESID 34 (C): H 7.443 7.443 7.499 -0.056 RESID 35 (K): N 130.727 130.727 123.903 6.824 RESID 35 (K): HA 4.296 4.296 4.340 -0.044 RESID 35 (K): C 175.272 175.272 175.371 -0.099 RESID 35 (K): CA 55.577 55.577 56.082 -0.505 RESID 35 (K): CB 29.487 29.487 31.281 -1.794 RESID 35 (K): H 8.691 8.691 8.429 0.262 RESID 36 (I): N 125.658 125.658 125.332 0.326 RESID 36 (I): HA 4.010 4.010 4.619 -0.609 RESID 36 (I): C 177.115 177.115 176.221 0.894 RESID 36 (I): CA 62.608 62.608 58.740 3.868 RESID 36 (I): CB 39.739 39.739 37.684 2.055 RESID 36 (I): H 7.658 7.658 8.296 -0.638 RESID 37 (V): N 130.730 130.730 128.674 2.056 RESID 37 (V): HA 5.105 5.105 4.915 0.190 RESID 37 (V): C 175.295 175.295 176.033 -0.738 RESID 37 (V): CA 60.845 60.845 61.462 -0.617 RESID 37 (V): CB 33.716 33.716 33.300 0.416 RESID 37 (V): H 7.909 7.909 8.532 -0.623 RESID 38 (T): N 127.066 127.066 124.236 2.830 RESID 38 (T): HA 5.405 5.405 5.229 0.176 RESID 38 (T): C 174.035 174.035 173.683 0.352 RESID 38 (T): CA 61.303 61.303 61.540 -0.237 RESID 38 (T): CB 70.474 70.474 69.707 0.767 RESID 38 (T): H 9.393 9.393 9.380 0.013 RESID 39 (E): N 126.804 126.804 128.771 -1.967 RESID 39 (E): HA 5.216 5.216 4.668 0.548 RESID 39 (E): C 174.379 174.379 175.068 -0.689 RESID 39 (E): CA 54.232 54.232 55.837 -1.605 RESID 39 (E): CB 32.531 32.531 30.806 1.725 RESID 39 (E): H 9.728 9.728 8.993 0.735 RESID 40 (V): N 125.405 125.405 126.914 -1.509 RESID 40 (V): HA 4.859 4.859 5.254 -0.395 RESID 40 (V): C 176.139 176.139 175.205 0.934 RESID 40 (V): CA 60.091 60.091 60.355 -0.264 RESID 40 (V): CB 33.952 33.952 33.252 0.700 RESID 40 (V): H 9.326 9.326 8.984 0.342 RESID 41 (V): N 127.197 127.197 128.287 -1.090 RESID 41 (V): HA 4.144 4.144 4.408 -0.264 RESID 41 (V): C 173.604 173.604 174.021 -0.417 RESID 41 (V): CA 62.522 62.522 60.865 1.657 RESID 41 (V): CB 33.757 33.757 34.068 -0.311 RESID 41 (V): H 8.811 8.811 8.197 0.614 RESID 42 (Q): N 130.317 130.317 126.901 3.416 RESID 42 (Q): HA 4.430 4.430 4.386 0.044 RESID 42 (Q): C 174.239 174.239 174.916 -0.677 RESID 42 (Q): CA 52.960 52.960 54.462 -1.502 RESID 42 (Q): CB 29.877 29.877 30.628 -0.751 RESID 42 (Q): H 8.345 8.345 8.693 -0.348 RESID 43 (N): N 125.513 125.513 124.295 1.218 RESID 43 (N): HA 4.826 4.826 4.875 -0.049 RESID 43 (N): C 175.350 175.350 175.453 -0.103 RESID 43 (N): CA 51.303 51.303 52.344 -1.041 RESID 43 (N): CB 39.051 39.051 39.283 -0.232 RESID 43 (N): H 8.772 8.772 8.239 0.533 RESID 44 (G): N 115.694 115.694 112.118 3.576 RESID 44 (G): C 173.199 173.199 174.541 -1.342 RESID 44 (G): CA 46.964 46.964 46.757 0.207 RESID 44 (G): H 9.187 9.187 8.657 0.530 RESID 45 (N): N 125.520 125.520 123.550 1.970 RESID 45 (N): HA 4.991 4.991 4.944 0.047 RESID 45 (N): C 173.822 173.822 172.813 1.009 RESID 45 (N): CA 52.215 52.215 52.459 -0.243 RESID 45 (N): CB 38.700 38.700 40.585 -1.885 RESID 45 (N): H 8.854 8.854 8.281 0.573 RESID 46 (D): N 120.842 120.842 120.552 0.290 RESID 46 (D): HA 5.185 5.185 5.185 0.000 RESID 46 (D): C 174.705 174.705 174.111 0.594 RESID 46 (D): CA 53.658 53.658 52.986 0.673 RESID 46 (D): CB 41.025 41.025 42.234 -1.209 RESID 46 (D): H 7.921 7.921 7.514 0.407 RESID 47 (F): N 121.470 121.470 124.992 -3.522 RESID 47 (F): HA 5.161 5.161 5.394 -0.233 RESID 47 (F): C 177.125 177.125 175.475 1.650 RESID 47 (F): CA 56.591 56.591 55.614 0.977 RESID 47 (F): CB 44.035 44.035 42.164 1.871 RESID 47 (F): H 9.263 9.263 8.830 0.433 RESID 48 (T): N 116.950 116.950 116.006 0.944 RESID 48 (T): HA 4.861 4.861 4.886 -0.025 RESID 48 (T): C 172.499 172.499 173.863 -1.364 RESID 48 (T): CA 62.943 62.943 61.142 1.802 RESID 48 (T): CB 70.360 70.360 70.251 0.109 RESID 48 (T): H 8.831 8.831 8.652 0.179 RESID 49 (W): N 132.266 132.266 126.690 5.576 RESID 49 (W): HA 4.955 4.955 5.030 -0.075 RESID 49 (W): C 175.842 175.842 174.779 1.063 RESID 49 (W): CA 57.286 57.286 56.205 1.081 RESID 49 (W): CB 31.894 31.894 32.869 -0.975 RESID 49 (W): H 9.914 9.914 9.526 0.388 RESID 50 (T): N 131.707 131.707 123.478 8.229 RESID 50 (T): HA 5.928 5.928 4.654 1.274 RESID 50 (T): C 173.408 173.408 173.858 -0.450 RESID 50 (T): CA 60.993 60.993 61.400 -0.407 RESID 50 (T): CB 70.957 70.957 69.320 1.637 RESID 50 (T): H 9.524 9.524 8.543 0.981 RESID 51 (Q): N 124.680 124.680 127.058 -2.378 RESID 51 (Q): HA 5.056 5.056 5.329 -0.273 RESID 51 (Q): C 175.328 175.328 175.159 0.169 RESID 51 (Q): CA 56.309 56.309 53.855 2.454 RESID 51 (Q): CB 29.046 29.046 29.998 -0.952 RESID 51 (Q): H 9.456 9.456 9.057 0.399 RESID 52 (H): N 122.268 122.268 124.337 -2.069 RESID 52 (H): HA 5.051 5.051 4.931 0.120 RESID 52 (H): C 174.819 174.819 174.066 0.753 RESID 52 (H): CA 54.039 54.039 54.839 -0.800 RESID 52 (H): CB 29.432 29.432 31.716 -2.284 RESID 52 (H): H 9.534 9.534 9.010 0.524 RESID 53 (F): N 129.837 129.837 125.983 3.854 RESID 53 (F): HA 4.584 4.584 4.951 -0.367 RESID 53 (F): CA 56.312 56.312 53.537 2.775 RESID 53 (F): CB 40.660 40.660 41.104 -0.444 RESID 53 (F): H 8.641 8.641 8.747 -0.106 RESID 54 (P): HA 4.291 4.291 4.353 -0.062 RESID 54 (P): C 177.389 177.389 176.676 0.713 RESID 54 (P): CA 63.569 63.569 63.603 -0.034 RESID 54 (P): CB 30.471 30.471 30.970 -0.499 RESID 55 (G): N 113.867 113.867 113.203 0.664 RESID 55 (G): C 175.164 175.164 174.032 1.132 RESID 55 (G): CA 45.258 45.258 44.996 0.262 RESID 55 (G): H 8.926 8.926 8.493 0.433 RESID 56 (G): N 108.877 108.877 108.057 0.820 RESID 56 (G): C 174.054 174.054 172.667 1.387 RESID 56 (G): CA 44.534 44.534 44.690 -0.156 RESID 56 (G): H 8.426 8.426 7.779 0.647 RESID 57 (R): N 123.871 123.871 118.981 4.890 RESID 57 (R): HA 4.483 4.483 4.530 -0.047 RESID 57 (R): C 176.728 176.728 176.024 0.704 RESID 57 (R): CA 56.217 56.217 56.106 0.111 RESID 57 (R): CB 31.388 31.388 30.766 0.622 RESID 57 (R): H 8.474 8.474 8.496 -0.022 RESID 58 (T): N 122.156 122.156 116.275 5.881 RESID 58 (T): HA 5.299 5.299 4.780 0.519 RESID 58 (T): C 174.092 174.092 174.663 -0.571 RESID 58 (T): CA 62.125 62.125 61.232 0.893 RESID 58 (T): CB 70.339 70.339 70.334 0.005 RESID 58 (T): H 8.818 8.818 8.386 0.432 RESID 59 (T): N 127.287 127.287 121.687 5.600 RESID 59 (T): HA 4.505 4.505 4.613 -0.108 RESID 59 (T): C 172.626 172.626 172.894 -0.268 RESID 59 (T): CA 62.163 62.163 62.186 -0.023 RESID 59 (T): CB 70.565 70.565 71.470 -0.905 RESID 59 (T): H 9.281 9.281 8.981 0.300 RESID 60 (T): N 123.658 123.658 123.024 0.634 RESID 60 (T): HA 5.105 5.105 5.063 0.042 RESID 60 (T): C 172.453 172.453 174.147 -1.694 RESID 60 (T): CA 61.277 61.277 60.968 0.309 RESID 60 (T): CB 70.432 70.432 70.662 -0.230 RESID 60 (T): H 8.952 8.952 8.532 0.420 RESID 61 (N): N 124.292 124.292 123.912 0.380 RESID 61 (N): HA 5.384 5.384 5.118 0.266 RESID 61 (N): C 173.609 173.609 173.908 -0.299 RESID 61 (N): CA 52.190 52.190 52.353 -0.163 RESID 61 (N): CB 43.987 43.987 43.219 0.768 RESID 61 (N): H 8.848 8.848 9.108 -0.260 RESID 62 (S): N 118.046 118.046 115.578 2.468 RESID 62 (S): HA 5.659 5.659 5.150 0.509 RESID 62 (S): C 172.545 172.545 172.997 -0.452 RESID 62 (S): CA 56.974 56.974 57.708 -0.734 RESID 62 (S): CB 64.719 64.719 64.773 -0.054 RESID 62 (S): H 8.986 8.986 8.724 0.262 RESID 63 (F): N 118.769 118.769 121.512 -2.743 RESID 63 (F): HA 5.016 5.016 5.066 -0.050 RESID 63 (F): C 172.500 172.500 173.615 -1.115 RESID 63 (F): CA 55.793 55.793 56.555 -0.762 RESID 63 (F): CB 39.459 39.459 41.563 -2.104 RESID 63 (F): H 8.514 8.514 8.646 -0.132 RESID 64 (T): N 120.318 120.318 120.044 0.274 RESID 64 (T): HA 5.617 5.617 4.922 0.695 RESID 64 (T): C 175.240 175.240 174.545 0.695 RESID 64 (T): CA 60.409 60.409 61.137 -0.728 RESID 64 (T): CB 71.213 71.213 70.475 0.738 RESID 64 (T): H 9.743 9.743 8.589 1.154 RESID 65 (I): N 127.640 127.640 127.043 0.597 RESID 65 (I): HA 4.089 4.089 3.887 0.202 RESID 65 (I): C 176.477 176.477 177.504 -1.027 RESID 65 (I): CA 59.299 59.299 61.694 -2.395 RESID 65 (I): CB 35.445 35.445 36.302 -0.857 RESID 65 (I): H 8.961 8.961 9.000 -0.039 RESID 66 (D): N 117.361 117.361 124.910 -7.549 RESID 66 (D): HA 4.080 4.080 4.198 -0.118 RESID 66 (D): C 174.730 174.730 174.357 0.373 RESID 66 (D): CA 57.150 57.150 55.876 1.274 RESID 66 (D): CB 38.442 38.442 40.636 -2.194 RESID 66 (D): H 9.264 9.264 9.279 -0.015 RESID 67 (K): N 121.171 121.171 118.750 2.421 RESID 67 (K): HA 4.805 4.805 4.604 0.201 RESID 67 (K): C 175.115 175.115 174.562 0.553 RESID 67 (K): CA 53.900 53.900 54.558 -0.658 RESID 67 (K): CB 34.256 34.256 35.690 -1.434 RESID 67 (K): H 8.185 8.185 7.763 0.422 RESID 68 (E): N 130.373 130.373 126.261 4.112 RESID 68 (E): HA 4.194 4.194 4.455 -0.261 RESID 68 (E): C 175.449 175.449 175.609 -0.160 RESID 68 (E): CA 58.343 58.343 56.559 1.784 RESID 68 (E): H 8.879 8.879 8.774 0.105 RESID 69 (A): N 130.113 130.113 130.039 0.074 RESID 69 (A): HA 4.924 4.924 4.663 0.261 RESID 69 (A): C 175.797 175.797 175.461 0.336 RESID 69 (A): CA 50.151 50.151 50.605 -0.454 RESID 69 (A): CB 22.239 22.239 22.870 -0.631 RESID 69 (A): H 8.864 8.864 9.014 -0.150 RESID 70 (D): N 120.889 120.889 121.709 -0.820 RESID 70 (D): HA 4.852 4.852 5.129 -0.277 RESID 70 (D): C 175.541 175.541 175.481 0.060 RESID 70 (D): CA 54.211 54.211 54.500 -0.289 RESID 70 (D): CB 41.052 41.052 41.569 -0.518 RESID 70 (D): H 8.319 8.319 8.735 -0.416 RESID 71 (M): N 125.005 125.005 122.557 2.448 RESID 71 (M): HA 4.743 4.743 5.094 -0.351 RESID 71 (M): C 174.047 174.047 174.144 -0.097 RESID 71 (M): CA 54.265 54.265 53.899 0.366 RESID 71 (M): CB 39.844 39.844 37.632 2.212 RESID 71 (M): H 8.796 8.796 8.779 0.017 RESID 72 (E): N 118.909 118.909 119.913 -1.004 RESID 72 (E): HA 5.613 5.613 5.400 0.213 RESID 72 (E): C 176.109 176.109 175.233 0.876 RESID 72 (E): CA 53.790 53.790 54.894 -1.104 RESID 72 (E): CB 33.986 33.986 33.631 0.355 RESID 72 (E): H 9.225 9.225 8.888 0.337 RESID 73 (T): N 109.667 109.667 116.171 -6.504 RESID 73 (T): HA 4.538 4.538 4.717 -0.179 RESID 73 (T): C 176.660 176.660 175.923 0.737 RESID 73 (T): CA 59.666 59.666 60.075 -0.409 RESID 73 (T): CB 69.710 69.710 70.125 -0.415 RESID 73 (T): H 8.904 8.904 8.832 0.072 RESID 74 (M): N 117.519 117.519 118.894 -1.375 RESID 74 (M): HA 4.776 4.776 4.396 0.380 RESID 74 (M): C 176.641 176.641 176.599 0.042 RESID 74 (M): CA 58.631 58.631 57.209 1.422 RESID 74 (M): H 8.206 8.206 8.474 -0.268 RESID 75 (G): N 103.810 103.810 104.055 -0.245 RESID 75 (G): C 173.956 173.956 175.029 -1.073 RESID 75 (G): CA 43.728 43.728 44.559 -0.831 RESID 75 (G): H 8.067 8.067 7.644 0.423 RESID 76 (G): N 108.498 108.498 109.012 -0.514 RESID 76 (G): C 173.267 173.267 174.411 -1.144 RESID 76 (G): CA 44.563 44.563 44.916 -0.353 RESID 76 (G): H 7.702 7.702 7.554 0.148 RESID 77 (R): N 121.161 121.161 120.613 0.548 RESID 77 (R): HA 4.348 4.348 4.519 -0.171 RESID 77 (R): C 176.083 176.083 175.235 0.848 RESID 77 (R): CA 55.350 55.350 55.014 0.336 RESID 77 (R): CB 30.904 30.904 31.603 -0.699 RESID 77 (R): H 7.328 7.328 7.627 -0.299 RESID 78 (K): N 126.790 126.790 125.220 1.570 RESID 78 (K): HA 5.147 5.147 5.061 0.086 RESID 78 (K): C 176.961 176.961 176.164 0.797 RESID 78 (K): CA 55.487 55.487 55.900 -0.413 RESID 78 (K): CB 32.769 32.769 33.589 -0.820 RESID 78 (K): H 8.771 8.771 8.662 0.109 RESID 79 (F): N 119.480 119.480 121.229 -1.749 RESID 79 (F): HA 4.898 4.898 4.976 -0.078 RESID 79 (F): C 171.587 171.587 172.578 -0.991 RESID 79 (F): CA 55.817 55.817 56.607 -0.790 RESID 79 (F): CB 40.702 40.702 41.547 -0.845 RESID 79 (F): H 8.794 8.794 8.668 0.126 RESID 80 (K): N 119.760 119.760 119.524 0.236 RESID 80 (K): HA 5.460 5.460 5.465 -0.005 RESID 80 (K): C 176.538 176.538 175.550 0.988 RESID 80 (K): CA 53.988 53.988 55.191 -1.203 RESID 80 (K): CB 35.754 35.754 35.882 -0.128 RESID 80 (K): H 8.414 8.414 8.470 -0.056 RESID 81 (A): N 121.171 121.171 125.810 -4.639 RESID 81 (A): HA 4.738 4.738 4.625 0.113 RESID 81 (A): C 175.290 175.290 174.948 0.342 RESID 81 (A): CA 51.262 51.262 51.449 -0.187 RESID 81 (A): CB 22.568 22.568 22.419 0.149 RESID 81 (A): H 8.525 8.525 8.772 -0.247 RESID 82 (T): N 117.970 117.970 116.666 1.304 RESID 82 (T): HA 4.292 4.292 4.926 -0.634 RESID 82 (T): C 172.556 172.556 173.924 -1.368 RESID 82 (T): CA 61.640 61.640 61.311 0.329 RESID 82 (T): CB 68.485 68.485 69.825 -1.340 RESID 82 (T): H 8.448 8.448 8.428 0.020 RESID 83 (V): N 131.564 131.564 125.679 5.885 RESID 83 (V): HA 3.784 3.784 4.573 -0.789 RESID 83 (V): C 174.167 174.167 174.408 -0.241 RESID 83 (V): CA 62.059 62.059 60.876 1.183 RESID 83 (V): CB 31.076 31.076 33.880 -2.804 RESID 83 (V): H 9.722 9.722 8.028 1.694 RESID 84 (K): N 125.930 125.930 124.187 1.743 RESID 84 (K): HA 4.851 4.851 4.961 -0.110 RESID 84 (K): C 175.025 175.025 174.218 0.807 RESID 84 (K): CA 54.213 54.213 53.939 0.274 RESID 84 (K): CB 35.076 35.076 36.213 -1.137 RESID 84 (K): H 8.541 8.541 8.976 -0.435 RESID 85 (M): N 119.366 119.366 120.433 -1.067 RESID 85 (M): HA 5.517 5.517 5.130 0.387 RESID 85 (M): C 175.698 175.698 175.118 0.580 RESID 85 (M): CA 54.256 54.256 54.885 -0.629 RESID 85 (M): CB 35.406 35.406 35.689 -0.283 RESID 85 (M): H 8.992 8.992 8.545 0.447 RESID 86 (E): N 125.741 125.741 125.118 0.623 RESID 86 (E): HA 4.654 4.654 4.534 0.120 RESID 86 (E): C 177.223 177.223 176.536 0.687 RESID 86 (E): CA 54.213 54.213 55.992 -1.779 RESID 86 (E): CB 31.578 31.578 30.609 0.969 RESID 86 (E): H 9.063 9.063 8.929 0.134 RESID 87 (G): N 117.720 117.720 113.161 4.559 RESID 87 (G): C 175.275 175.275 175.280 -0.005 RESID 87 (G): CA 46.902 46.902 44.996 1.906 RESID 87 (G): H 9.300 9.300 8.896 0.404 RESID 88 (G): N 109.070 109.070 105.662 3.408 RESID 88 (G): C 172.863 172.863 173.710 -0.847 RESID 88 (G): CA 44.853 44.853 45.048 -0.195 RESID 88 (G): H 8.739 8.739 8.345 0.394 RESID 89 (K): N 120.150 120.150 118.166 1.984 RESID 89 (K): HA 5.113 5.113 5.081 0.032 RESID 89 (K): C 175.487 175.487 175.412 0.075 RESID 89 (K): CA 54.363 54.363 54.288 0.075 RESID 89 (K): CB 33.753 33.753 34.861 -1.108 RESID 89 (K): H 7.853 7.853 7.487 0.366 RESID 90 (I): N 124.537 124.537 125.696 -1.159 RESID 90 (I): HA 4.489 4.489 4.277 0.212 RESID 90 (I): C 175.679 175.679 174.879 0.800 RESID 90 (I): CA 60.930 60.930 61.324 -0.394 RESID 90 (I): CB 38.367 38.367 37.225 1.142 RESID 90 (I): H 9.081 9.081 8.229 0.852 RESID 91 (V): N 124.871 124.871 129.351 -4.480 RESID 91 (V): HA 4.591 4.591 5.106 -0.515 RESID 91 (V): C 173.890 173.890 173.365 0.525 RESID 91 (V): CA 60.743 60.743 59.014 1.729 RESID 91 (V): CB 35.279 35.279 35.559 -0.280 RESID 91 (V): H 8.786 8.786 8.474 0.312 RESID 92 (A): N 129.590 129.590 131.182 -1.592 RESID 92 (A): HA 4.563 4.563 4.549 0.014 RESID 92 (A): C 173.855 173.855 175.317 -1.462 RESID 92 (A): CA 49.864 49.864 49.907 -0.043 RESID 92 (A): CB 21.948 21.948 21.783 0.165 RESID 92 (A): H 9.228 9.228 8.929 0.299 RESID 93 (D): N 121.654 121.654 122.176 -0.522 RESID 93 (D): HA 5.342 5.342 4.873 0.469 RESID 93 (D): C 173.521 173.521 174.626 -1.105 RESID 93 (D): CA 53.658 53.658 53.579 0.079 RESID 93 (D): CB 44.462 44.462 42.443 2.019 RESID 93 (D): H 8.326 8.326 7.720 0.606 RESID 94 (F): N 122.296 122.296 123.382 -1.086 RESID 94 (F): HA 5.024 5.024 4.848 0.176 RESID 94 (F): CA 53.952 53.952 55.794 -1.842 RESID 94 (F): CB 38.958 38.958 42.348 -3.390 RESID 94 (F): H 8.776 8.776 7.971 0.805 RESID 95 (P): HA 4.396 4.396 4.592 -0.196 RESID 95 (P): C 177.375 177.375 176.826 0.549 RESID 95 (P): CA 64.386 64.386 63.589 0.797 RESID 95 (P): CB 30.432 30.432 31.236 -0.804 RESID 96 (N): N 120.924 120.924 119.799 1.125 RESID 96 (N): HA 4.619 4.619 4.365 0.254 RESID 96 (N): C 174.189 174.189 173.358 0.831 RESID 96 (N): CA 53.442 53.442 54.449 -1.007 RESID 96 (N): CB 38.069 38.069 37.273 0.796 RESID 96 (N): H 9.183 9.183 9.075 0.108 RESID 97 (Y): N 120.943 120.943 119.044 1.899 RESID 97 (Y): HA 4.804 4.804 5.738 -0.934 RESID 97 (Y): C 172.713 172.713 173.835 -1.122 RESID 97 (Y): CA 59.314 59.314 56.657 2.657 RESID 97 (Y): CB 40.512 40.512 41.362 -0.850 RESID 97 (Y): H 8.066 8.066 7.377 0.689 RESID 98 (H): N 128.370 128.370 127.697 0.673 RESID 98 (H): HA 5.466 5.466 5.235 0.231 RESID 98 (H): C 172.821 172.821 173.499 -0.678 RESID 98 (H): CA 54.311 54.311 55.002 -0.690 RESID 98 (H): CB 31.053 31.053 32.187 -1.134 RESID 98 (H): H 8.786 8.786 8.628 0.158 RESID 99 (H): N 130.146 130.146 128.942 1.204 RESID 99 (H): HA 5.689 5.689 5.718 -0.029 RESID 99 (H): C 173.405 173.405 174.116 -0.711 RESID 99 (H): CA 55.101 55.101 53.366 1.735 RESID 99 (H): CB 34.888 34.888 32.048 2.840 RESID 99 (H): H 8.963 8.963 8.289 0.674 RESID 100 (T): N 117.843 117.843 120.238 -2.395 RESID 100 (T): HA 5.597 5.597 5.374 0.223 RESID 100 (T): C 172.563 172.563 172.710 -0.147 RESID 100 (T): CA 57.863 57.863 59.846 -1.983 RESID 100 (T): CB 71.830 71.830 71.021 0.809 RESID 100 (T): H 8.871 8.871 8.861 0.010 RESID 101 (A): N 121.591 121.591 127.048 -5.457 RESID 101 (A): HA 5.318 5.318 5.120 0.198 RESID 101 (A): C 175.540 175.540 175.370 0.170 RESID 101 (A): CA 50.320 50.320 49.984 0.335 RESID 101 (A): CB 22.819 22.819 21.739 1.080 RESID 101 (A): H 8.825 8.825 8.535 0.290 RESID 102 (E): N 118.491 118.491 120.373 -1.882 RESID 102 (E): HA 5.194 5.194 5.004 0.190 RESID 102 (E): C 172.497 172.497 174.164 -1.667 RESID 102 (E): CA 53.879 53.879 54.916 -1.037 RESID 102 (E): H 8.785 8.785 8.206 0.579 RESID 103 (I): N 121.813 121.813 121.092 0.721 RESID 103 (I): HA 5.129 5.129 5.033 0.096 RESID 103 (I): C 177.119 177.119 175.653 1.466 RESID 103 (I): CA 56.631 56.631 59.721 -3.090 RESID 103 (I): CB 34.564 34.564 37.297 -2.733 RESID 103 (I): H 8.442 8.442 8.565 -0.123 RESID 104 (S): N 122.295 122.295 123.530 -1.235 RESID 104 (S): HA 4.783 4.783 4.687 0.096 RESID 104 (S): CA 55.521 55.521 56.975 -1.454 RESID 104 (S): CB 63.426 63.426 64.158 -0.732 RESID 104 (S): H 9.119 9.119 9.051 0.068 RESID 105 (G): C 175.730 175.730 174.840 0.890 RESID 105 (G): CA 46.925 46.925 45.092 1.833 RESID 106 (G): N 105.123 105.123 104.913 0.210 RESID 106 (G): C 173.229 173.229 173.257 -0.028 RESID 106 (G): CA 44.771 44.771 45.076 -0.305 RESID 106 (G): H 8.476 8.476 8.467 0.009 RESID 107 (K): N 119.187 119.187 118.140 1.047 RESID 107 (K): HA 4.856 4.856 4.727 0.129 RESID 107 (K): C 174.072 174.072 174.381 -0.309 RESID 107 (K): CA 54.240 54.240 54.897 -0.657 RESID 107 (K): CB 34.508 34.508 36.170 -1.662 RESID 107 (K): H 7.639 7.639 7.046 0.593 RESID 108 (L): N 122.725 122.725 126.498 -3.773 RESID 108 (L): HA 4.793 4.793 5.041 -0.248 RESID 108 (L): C 174.906 174.906 174.643 0.263 RESID 108 (L): CA 54.275 54.275 54.168 0.107 RESID 108 (L): CB 42.801 42.801 42.423 0.378 RESID 108 (L): H 8.481 8.481 8.973 -0.492 RESID 109 (V): N 130.844 130.844 127.924 2.920 RESID 109 (V): HA 4.953 4.953 5.251 -0.298 RESID 109 (V): C 176.004 176.004 174.041 1.963 RESID 109 (V): CA 61.541 61.541 59.285 2.256 RESID 109 (V): CB 32.721 32.721 34.752 -2.031 RESID 109 (V): H 9.391 9.391 8.915 0.476 RESID 110 (E): N 130.618 130.618 128.475 2.143 RESID 110 (E): HA 5.393 5.393 5.319 0.074 RESID 110 (E): C 175.537 175.537 175.536 0.001 RESID 110 (E): CA 53.476 53.476 53.894 -0.418 RESID 110 (E): H 9.386 9.386 8.484 0.902 RESID 111 (I): N 126.952 126.952 124.617 2.335 RESID 111 (I): HA 4.910 4.910 4.893 0.017 RESID 111 (I): C 175.156 175.156 175.156 0.000 RESID 111 (I): CA 59.562 59.562 60.206 -0.644 RESID 111 (I): CB 39.029 39.029 40.569 -1.540 RESID 111 (I): H 8.912 8.912 9.113 -0.201 RESID 112 (S): N 125.389 125.389 125.098 0.291 RESID 112 (S): HA 5.524 5.524 5.631 -0.107 RESID 112 (S): C 172.120 172.120 173.659 -1.539 RESID 112 (S): CA 55.756 55.756 56.923 -1.167 RESID 112 (S): CB 64.025 64.025 64.764 -0.739 RESID 112 (S): H 9.495 9.495 9.353 0.142 RESID 113 (T): N 119.329 119.329 124.184 -4.855 RESID 113 (T): HA 5.633 5.633 5.295 0.338 RESID 113 (T): C 174.911 174.911 174.090 0.821 RESID 113 (T): CA 60.362 60.362 61.006 -0.644 RESID 113 (T): CB 70.377 70.377 69.710 0.667 RESID 113 (T): H 9.274 9.274 8.937 0.337 RESID 114 (S): N 121.027 121.027 122.144 -1.117 RESID 114 (S): HA 4.479 4.479 5.423 -0.944 RESID 114 (S): C 174.507 174.507 174.494 0.013 RESID 114 (S): CA 57.423 57.423 57.185 0.238 RESID 114 (S): CB 64.798 64.798 64.894 -0.096 RESID 114 (S): H 8.657 8.657 8.631 0.026 RESID 115 (S): N 122.405 122.405 121.730 0.675 RESID 115 (S): HA 4.092 4.092 4.173 -0.081 RESID 115 (S): C 174.387 174.387 174.313 0.074 RESID 115 (S): CA 58.417 58.417 59.737 -1.320 RESID 115 (S): CB 61.860 61.860 61.936 -0.076 RESID 115 (S): H 9.265 9.265 9.281 -0.016 RESID 116 (G): N 103.741 103.741 103.406 0.335 RESID 116 (G): C 173.618 173.618 174.345 -0.727 RESID 116 (G): CA 44.584 44.584 44.787 -0.203 RESID 116 (G): H 8.730 8.730 8.548 0.182 RESID 117 (V): N 123.819 123.819 124.602 -0.783 RESID 117 (V): HA 4.242 4.242 4.019 0.223 RESID 117 (V): C 173.712 173.712 175.241 -1.529 RESID 117 (V): CA 61.946 61.946 63.326 -1.380 RESID 117 (V): CB 32.244 32.244 32.168 0.076 RESID 117 (V): H 8.177 8.177 7.705 0.472 RESID 118 (V): N 127.074 127.074 129.721 -2.647 RESID 118 (V): HA 4.519 4.519 4.202 0.317 RESID 118 (V): C 174.793 174.793 174.845 -0.052 RESID 118 (V): CA 61.227 61.227 62.231 -1.004 RESID 118 (V): CB 32.503 32.503 31.352 1.151 RESID 118 (V): H 8.441 8.441 8.461 -0.020 RESID 119 (Y): N 131.178 131.178 131.191 -0.013 RESID 119 (Y): HA 5.095 5.095 4.902 0.193 RESID 119 (Y): C 173.029 173.029 173.854 -0.825 RESID 119 (Y): CA 54.862 54.862 55.996 -1.134 RESID 119 (Y): CB 40.213 40.213 40.044 0.169 RESID 119 (Y): H 9.315 9.315 9.160 0.155 RESID 120 (K): N 126.654 126.654 128.155 -1.501 RESID 120 (K): HA 4.922 4.922 5.321 -0.399 RESID 120 (K): C 173.813 173.813 174.950 -1.137 RESID 120 (K): CA 53.685 53.685 54.233 -0.548 RESID 120 (K): CB 36.014 36.014 36.270 -0.256 RESID 120 (K): H 7.342 7.342 8.419 -1.077 RESID 121 (R): N 124.124 124.124 122.432 1.692 RESID 121 (R): HA 4.798 4.798 4.758 0.040 RESID 121 (R): C 174.874 174.874 174.783 0.091 RESID 121 (R): CB 34.257 34.257 33.841 0.416 RESID 121 (R): H 9.087 9.087 8.690 0.398 RESID 122 (T): N 122.859 122.859 121.747 1.112 RESID 122 (T): HA 5.224 5.224 4.925 0.299 RESID 122 (T): C 174.321 174.321 173.831 0.490 RESID 122 (T): CA 62.177 62.177 62.067 0.110 RESID 122 (T): CB 69.459 69.459 69.386 0.073 RESID 122 (T): H 9.358 9.358 8.881 0.477 RESID 123 (S): N 123.389 123.389 123.457 -0.068 RESID 123 (S): HA 5.196 5.196 5.312 -0.116 RESID 123 (S): C 172.464 172.464 173.362 -0.898 RESID 123 (S): CA 57.571 57.571 57.132 0.439 RESID 123 (S): CB 65.697 65.697 66.352 -0.655 RESID 123 (S): H 9.749 9.749 9.288 0.461 RESID 124 (K): N 125.058 125.058 123.043 2.015 RESID 124 (K): HA 4.681 4.681 4.603 0.078 RESID 124 (K): C 175.141 175.141 175.612 -0.471 RESID 124 (K): CA 54.444 54.444 55.389 -0.945 RESID 124 (K): CB 33.492 33.492 33.978 -0.486 RESID 124 (K): H 8.808 8.808 8.111 0.697 RESID 125 (K): N 126.114 126.114 123.718 2.396 RESID 125 (K): HA 4.367 4.367 4.701 -0.334 RESID 125 (K): C 176.828 176.828 175.543 1.285 RESID 125 (K): CA 56.752 56.752 55.141 1.611 RESID 125 (K): CB 32.912 32.912 32.247 0.665 RESID 125 (K): H 9.215 9.215 8.636 0.579 RESID 126 (I): N 125.207 125.207 125.007 0.200 RESID 126 (I): HA 4.302 4.302 4.584 -0.282 RESID 126 (I): C 175.240 175.240 173.663 1.577 RESID 126 (I): CA 60.067 60.067 59.709 0.358 RESID 126 (I): CB 38.611 38.611 41.656 -3.045 RESID 126 (I): H 8.777 8.777 8.582 0.195 N HA C CA CB H RESID 3 (T): 2.282 -0.329 -1.169 -0.608 0.349 -0.499 RESID 4 (G): 1.655 ----- -2.656 -0.254 ----- 0.224 RESID 5 (K): 0.044 0.104 -0.481 -0.326 0.129 0.084 RESID 6 (Y): 0.011 -0.131 -0.795 -1.035 -0.726 0.873 RESID 7 (E): 0.752 -0.012 -0.675 -0.040 -0.531 0.962 RESID 8 (F): 1.975 0.336 -2.104 -0.725 1.670 -0.668 RESID 9 (E): 2.785 -0.311 -1.710 -0.566 0.540 0.570 RESID 10 (S): -1.948 -0.655 -0.821 0.467 -1.723 -0.424 RESID 11 (D): -0.833 0.127 -0.094 -1.565 ----- 0.252 RESID 12 (E): -1.964 0.197 -0.634 ----- 0.193 -0.141 RESID 13 (N): -2.213 0.205 0.252 -1.012 -0.360 -0.056 RESID 14 (Y): -2.667 -0.196 0.255 0.168 0.132 0.350 RESID 15 (D): -2.852 -0.195 -0.402 -0.256 0.713 -0.551 RESID 16 (D): -1.929 -0.031 0.250 -0.584 -0.943 0.076 RESID 17 (F): -0.505 0.017 -0.221 0.801 0.971 0.325 RESID 18 (V): -6.851 0.304 0.765 -1.920 -1.430 -0.098 RESID 19 (K): 1.764 0.032 0.921 0.350 0.051 -0.750 RESID 20 (K): 1.348 -0.078 0.441 -0.783 -1.853 0.403 RESID 21 (I): -2.999 0.303 0.148 -0.577 -1.152 -0.115 RESID 22 (G): -0.089 ----- 0.316 1.013 ----- -0.123 RESID 23 (L): -2.312 -0.364 ----- 0.861 -0.230 -0.575 RESID 24 (P): ----- 0.044 0.361 -0.385 -0.603 ----- RESID 25 (A): -3.771 -0.072 0.031 -0.142 -0.232 0.012 RESID 26 (D): -2.634 0.009 0.448 -1.804 -2.168 0.156 RESID 27 (K): 4.101 -0.105 -0.637 1.092 -1.014 -0.104 RESID 28 (I): -2.558 -0.281 2.117 -0.406 -1.070 -0.569 RESID 29 (E): 0.004 0.139 -0.013 -0.608 -1.374 -0.478 RESID 30 (M): -0.572 -0.171 0.644 1.774 0.276 -0.097 RESID 31 (G): -0.840 ----- -1.216 0.860 ----- -0.493 RESID 32 (R): -0.792 -1.013 0.178 1.057 -1.225 -0.514 RESID 33 (N): 9.698 0.193 0.083 -0.288 -0.224 0.631 RESID 34 (C): -1.416 -0.284 0.549 -1.562 -2.140 -0.056 RESID 35 (K): 6.824 -0.044 -0.099 -0.505 -1.794 0.262 RESID 36 (I): 0.326 -0.609 0.894 3.868 2.055 -0.638 RESID 37 (V): 2.056 0.190 -0.738 -0.617 0.416 -0.623 RESID 38 (T): 2.830 0.176 0.352 -0.237 0.767 0.013 RESID 39 (E): -1.967 0.548 -0.689 -1.605 1.725 0.735 RESID 40 (V): -1.509 -0.395 0.934 -0.264 0.700 0.342 RESID 41 (V): -1.090 -0.264 -0.417 1.657 -0.311 0.614 RESID 42 (Q): 3.416 0.044 -0.677 -1.502 -0.751 -0.348 RESID 43 (N): 1.218 -0.049 -0.103 -1.041 -0.232 0.533 RESID 44 (G): 3.576 ----- -1.342 0.207 ----- 0.530 RESID 45 (N): 1.970 0.047 1.009 -0.243 -1.885 0.573 RESID 46 (D): 0.290 0.000 0.594 0.673 -1.209 0.407 RESID 47 (F): -3.522 -0.233 1.650 0.977 1.871 0.433 RESID 48 (T): 0.944 -0.025 -1.364 1.802 0.109 0.179 RESID 49 (W): 5.576 -0.075 1.063 1.081 -0.975 0.388 RESID 50 (T): 8.229 1.274 -0.450 -0.407 1.637 0.981 RESID 51 (Q): -2.378 -0.273 0.169 2.454 -0.952 0.399 RESID 52 (H): -2.069 0.120 0.753 -0.800 -2.284 0.524 RESID 53 (F): 3.854 -0.367 ----- 2.775 -0.444 -0.106 RESID 54 (P): ----- -0.062 0.713 -0.034 -0.499 ----- RESID 55 (G): 0.664 ----- 1.132 0.262 ----- 0.433 RESID 56 (G): 0.820 ----- 1.387 -0.156 ----- 0.647 RESID 57 (R): 4.890 -0.047 0.704 0.111 0.622 -0.022 RESID 58 (T): 5.881 0.519 -0.571 0.893 0.005 0.432 RESID 59 (T): 5.600 -0.108 -0.268 -0.023 -0.905 0.300 RESID 60 (T): 0.634 0.042 -1.694 0.309 -0.230 0.420 RESID 61 (N): 0.380 0.266 -0.299 -0.163 0.768 -0.260 RESID 62 (S): 2.468 0.509 -0.452 -0.734 -0.054 0.262 RESID 63 (F): -2.743 -0.050 -1.115 -0.762 -2.104 -0.132 RESID 64 (T): 0.274 0.695 0.695 -0.728 0.738 1.154 RESID 65 (I): 0.597 0.202 -1.027 -2.395 -0.857 -0.039 RESID 66 (D): -7.549 -0.118 0.373 1.274 -2.194 -0.015 RESID 67 (K): 2.421 0.201 0.553 -0.658 -1.434 0.422 RESID 68 (E): 4.112 -0.261 -0.160 1.784 ----- 0.105 RESID 69 (A): 0.074 0.261 0.336 -0.454 -0.631 -0.150 RESID 70 (D): -0.820 -0.277 0.060 -0.289 -0.518 -0.416 RESID 71 (M): 2.448 -0.351 -0.097 0.366 2.212 0.017 RESID 72 (E): -1.004 0.213 0.876 -1.104 0.355 0.337 RESID 73 (T): -6.504 -0.179 0.737 -0.409 -0.415 0.072 RESID 74 (M): -1.375 0.380 0.042 1.422 ----- -0.268 RESID 75 (G): -0.245 ----- -1.073 -0.831 ----- 0.423 RESID 76 (G): -0.514 ----- -1.144 -0.353 ----- 0.148 RESID 77 (R): 0.548 -0.171 0.848 0.336 -0.699 -0.299 RESID 78 (K): 1.570 0.086 0.797 -0.413 -0.820 0.109 RESID 79 (F): -1.749 -0.078 -0.991 -0.790 -0.845 0.126 RESID 80 (K): 0.236 -0.005 0.988 -1.203 -0.128 -0.056 RESID 81 (A): -4.639 0.113 0.342 -0.187 0.149 -0.247 RESID 82 (T): 1.304 -0.634 -1.368 0.329 -1.340 0.020 RESID 83 (V): 5.885 -0.789 -0.241 1.183 -2.804 1.694 RESID 84 (K): 1.743 -0.110 0.807 0.274 -1.137 -0.435 RESID 85 (M): -1.067 0.387 0.580 -0.629 -0.283 0.447 RESID 86 (E): 0.623 0.120 0.687 -1.779 0.969 0.134 RESID 87 (G): 4.559 ----- -0.005 1.906 ----- 0.404 RESID 88 (G): 3.408 ----- -0.847 -0.195 ----- 0.394 RESID 89 (K): 1.984 0.032 0.075 0.075 -1.108 0.366 RESID 90 (I): -1.159 0.212 0.800 -0.394 1.142 0.852 RESID 91 (V): -4.480 -0.515 0.525 1.729 -0.280 0.312 RESID 92 (A): -1.592 0.014 -1.462 -0.043 0.165 0.299 RESID 93 (D): -0.522 0.469 -1.105 0.079 2.019 0.606 RESID 94 (F): -1.086 0.176 ----- -1.842 -3.390 0.805 RESID 95 (P): ----- -0.196 0.549 0.797 -0.804 ----- RESID 96 (N): 1.125 0.254 0.831 -1.007 0.796 0.108 RESID 97 (Y): 1.899 -0.934 -1.122 2.657 -0.850 0.689 RESID 98 (H): 0.673 0.231 -0.678 -0.690 -1.134 0.158 RESID 99 (H): 1.204 -0.029 -0.711 1.735 2.840 0.674 RESID 100 (T): -2.395 0.223 -0.147 -1.983 0.809 0.010 RESID 101 (A): -5.457 0.198 0.170 0.335 1.080 0.290 RESID 102 (E): -1.882 0.190 -1.667 -1.037 ----- 0.579 RESID 103 (I): 0.721 0.096 1.466 -3.090 -2.733 -0.123 RESID 104 (S): -1.235 0.096 ----- -1.454 -0.732 0.068 RESID 105 (G): ----- ----- 0.890 1.833 ----- ----- RESID 106 (G): 0.210 ----- -0.028 -0.305 ----- 0.009 RESID 107 (K): 1.047 0.129 -0.309 -0.657 -1.662 0.593 RESID 108 (L): -3.773 -0.248 0.263 0.107 0.378 -0.492 RESID 109 (V): 2.920 -0.298 1.963 2.256 -2.031 0.476 RESID 110 (E): 2.143 0.074 0.001 -0.418 ----- 0.902 RESID 111 (I): 2.335 0.017 0.000 -0.644 -1.540 -0.201 RESID 112 (S): 0.291 -0.107 -1.539 -1.167 -0.739 0.142 RESID 113 (T): -4.855 0.338 0.821 -0.644 0.667 0.337 RESID 114 (S): -1.117 -0.944 0.013 0.238 -0.096 0.026 RESID 115 (S): 0.675 -0.081 0.074 -1.320 -0.076 -0.016 RESID 116 (G): 0.335 ----- -0.727 -0.203 ----- 0.182 RESID 117 (V): -0.783 0.223 -1.529 -1.380 0.076 0.472 RESID 118 (V): -2.647 0.317 -0.052 -1.004 1.151 -0.020 RESID 119 (Y): -0.013 0.193 -0.825 -1.134 0.169 0.155 RESID 120 (K): -1.501 -0.399 -1.137 -0.548 -0.256 -1.077 RESID 121 (R): 1.692 0.040 0.091 ----- 0.416 0.398 RESID 122 (T): 1.112 0.299 0.490 0.110 0.073 0.477 RESID 123 (S): -0.068 -0.116 -0.898 0.439 -0.655 0.461 RESID 124 (K): 2.015 0.078 -0.471 -0.945 -0.486 0.697 RESID 125 (K): 2.396 -0.334 1.285 1.611 0.665 0.579 RESID 126 (I): 0.200 -0.282 1.577 0.358 -3.045 0.195 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 121 Average Difference: -0.198 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 138 Average Difference: -0.017 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 121 Average Difference: 0.041 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 123 Average Difference: 0.069 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 107 Average Difference: 0.330 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 121 Average Difference: -0.174 +/- 0.446 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 118.804 -4.383 RESID 2 (F): HA 4.205 4.205 4.933 -0.728 RESID 2 (F): C 177.675 177.675 176.449 1.226 RESID 2 (F): CA 59.748 59.748 58.084 1.664 RESID 2 (F): CB 41.014 41.014 40.424 0.590 RESID 2 (F): H 9.501 9.501 8.636 0.865 RESID 3 (T): N 118.304 118.304 115.770 2.534 RESID 3 (T): HA 4.021 4.021 4.433 -0.412 RESID 3 (T): C 173.811 173.811 175.096 -1.285 RESID 3 (T): CA 63.646 63.646 64.233 -0.587 RESID 3 (T): CB 69.230 69.230 69.374 -0.144 RESID 3 (T): H 7.721 7.721 7.933 -0.212 RESID 4 (G): N 113.320 113.320 110.691 2.629 RESID 4 (G): C 169.382 169.382 172.052 -2.670 RESID 4 (G): CA 44.343 44.343 44.483 -0.140 RESID 4 (G): H 8.881 8.881 8.632 0.249 RESID 5 (K): N 120.330 120.330 120.155 0.175 RESID 5 (K): HA 5.255 5.255 5.165 0.090 RESID 5 (K): C 174.306 174.306 174.821 -0.515 RESID 5 (K): CA 54.232 54.232 54.447 -0.215 RESID 5 (K): CB 35.137 35.137 35.290 -0.153 RESID 5 (K): H 7.914 7.914 8.002 -0.088 RESID 6 (Y): N 122.260 122.260 121.781 0.479 RESID 6 (Y): HA 5.617 5.617 5.853 -0.236 RESID 6 (Y): C 174.519 174.519 175.377 -0.858 RESID 6 (Y): CA 55.158 55.158 56.194 -1.036 RESID 6 (Y): CB 41.637 41.637 42.540 -0.903 RESID 6 (Y): H 9.736 9.736 8.987 0.749 RESID 7 (E): N 122.025 122.025 120.406 1.619 RESID 7 (E): HA 5.096 5.096 4.888 0.208 RESID 7 (E): C 174.888 174.888 175.603 -0.715 RESID 7 (E): CA 53.988 53.988 53.758 0.230 RESID 7 (E): CB 33.716 33.716 34.435 -0.719 RESID 7 (E): H 9.461 9.461 8.581 0.880 RESID 8 (F): N 126.529 126.529 121.862 4.667 RESID 8 (F): HA 4.599 4.599 4.369 0.230 RESID 8 (F): C 172.999 172.999 175.076 -2.077 RESID 8 (F): CA 59.847 59.847 59.653 0.194 RESID 8 (F): CB 40.687 40.687 39.432 1.255 RESID 8 (F): H 7.986 7.986 8.986 -1.000 RESID 9 (E): N 129.046 129.046 128.124 0.922 RESID 9 (E): HA 4.306 4.306 4.275 0.031 RESID 9 (E): C 174.528 174.528 175.343 -0.815 RESID 9 (E): CA 56.545 56.545 56.509 0.036 RESID 9 (E): CB 32.798 32.798 32.373 0.425 RESID 9 (E): H 9.151 9.151 8.453 0.698 RESID 10 (S): N 111.041 111.041 113.579 -2.538 RESID 10 (S): HA 4.258 4.258 4.670 -0.412 RESID 10 (S): C 171.216 171.216 172.075 -0.859 RESID 10 (S): CA 57.930 57.930 57.680 0.250 RESID 10 (S): CB 64.720 64.720 66.240 -1.520 RESID 10 (S): H 7.612 7.612 7.907 -0.295 RESID 11 (D): N 118.058 118.058 119.398 -1.340 RESID 11 (D): HA 5.500 5.500 5.532 -0.032 RESID 11 (D): C 174.845 174.845 174.885 -0.040 RESID 11 (D): CA 51.633 51.633 53.237 -1.604 RESID 11 (D): H 8.632 8.632 8.419 0.213 RESID 12 (E): N 117.523 117.523 120.420 -2.897 RESID 12 (E): HA 4.782 4.782 4.666 0.116 RESID 12 (E): C 175.293 175.293 175.718 -0.425 RESID 12 (E): CB 33.450 33.450 32.963 0.487 RESID 12 (E): H 8.562 8.562 8.977 -0.415 RESID 13 (N): N 118.877 118.877 121.097 -2.220 RESID 13 (N): HA 4.742 4.742 4.737 0.005 RESID 13 (N): C 175.303 175.303 175.358 -0.055 RESID 13 (N): CA 53.373 53.373 54.714 -1.341 RESID 13 (N): CB 37.207 37.207 36.712 0.495 RESID 13 (N): H 9.110 9.110 9.080 0.030 RESID 14 (Y): N 118.061 118.061 120.594 -2.533 RESID 14 (Y): HA 4.015 4.015 4.191 -0.176 RESID 14 (Y): C 176.581 176.581 176.631 -0.050 RESID 14 (Y): CA 62.797 62.797 63.358 -0.560 RESID 14 (Y): CB 38.998 38.998 38.588 0.410 RESID 14 (Y): H 8.731 8.731 8.159 0.572 RESID 15 (D): N 115.317 115.317 119.047 -3.730 RESID 15 (D): HA 4.112 4.112 4.394 -0.282 RESID 15 (D): C 178.333 178.333 178.135 0.198 RESID 15 (D): CA 57.819 57.819 58.962 -1.143 RESID 15 (D): CB 40.410 40.410 40.017 0.392 RESID 15 (D): H 8.316 8.316 9.047 -0.731 RESID 16 (D): N 117.774 117.774 120.284 -2.510 RESID 16 (D): HA 4.392 4.392 4.409 -0.017 RESID 16 (D): C 178.597 178.597 178.158 0.439 RESID 16 (D): CA 56.348 56.348 57.288 -0.940 RESID 16 (D): CB 39.883 39.883 40.456 -0.574 RESID 16 (D): H 8.449 8.449 8.540 -0.091 RESID 17 (F): N 120.363 120.363 121.253 -0.890 RESID 17 (F): HA 4.068 4.068 4.102 -0.034 RESID 17 (F): C 176.755 176.755 177.288 -0.533 RESID 17 (F): CA 61.840 61.840 60.997 0.843 RESID 17 (F): CB 39.794 39.794 39.157 0.636 RESID 17 (F): H 7.931 7.931 8.109 -0.178 RESID 18 (V): N 110.180 110.180 116.760 -6.580 RESID 18 (V): HA 3.595 3.595 3.366 0.229 RESID 18 (V): C 178.434 178.434 177.715 0.719 RESID 18 (V): CA 64.697 64.697 66.545 -1.848 RESID 18 (V): CB 29.602 29.602 31.295 -1.693 RESID 18 (V): H 8.294 8.294 8.294 0.000 RESID 19 (K): N 119.749 119.749 117.094 2.655 RESID 19 (K): HA 4.108 4.108 4.121 -0.013 RESID 19 (K): C 179.796 179.796 178.511 1.285 RESID 19 (K): CA 58.320 58.320 57.714 0.606 RESID 19 (K): CB 31.918 31.918 32.015 -0.097 RESID 19 (K): H 7.382 7.382 8.365 -0.983 RESID 20 (K): N 121.187 121.187 119.898 1.289 RESID 20 (K): HA 4.071 4.071 4.158 -0.087 RESID 20 (K): C 179.071 179.071 178.432 0.639 RESID 20 (K): CA 57.347 57.347 58.209 -0.862 RESID 20 (K): CB 30.633 30.633 32.651 -2.018 RESID 20 (K): H 7.718 7.718 7.285 0.433 RESID 21 (I): N 109.363 109.363 112.289 -2.926 RESID 21 (I): HA 4.212 4.212 4.041 0.171 RESID 21 (I): C 176.366 176.366 176.172 0.194 RESID 21 (I): CA 61.610 61.610 61.748 -0.138 RESID 21 (I): CB 36.968 36.968 38.135 -1.167 RESID 21 (I): H 7.591 7.591 7.555 0.036 RESID 22 (G): N 107.961 107.961 108.373 -0.412 RESID 22 (G): C 174.877 174.877 174.767 0.110 RESID 22 (G): CA 45.510 45.510 44.654 0.856 RESID 22 (G): H 7.260 7.260 7.448 -0.188 RESID 23 (L): N 120.597 120.597 122.618 -2.021 RESID 23 (L): HA 4.207 4.207 4.530 -0.323 RESID 23 (L): CA 52.923 52.923 52.415 0.508 RESID 23 (L): CB 42.241 42.241 42.392 -0.151 RESID 23 (L): H 7.314 7.314 7.785 -0.471 RESID 24 (P): HA 4.537 4.537 4.435 0.102 RESID 24 (P): C 177.702 177.702 177.220 0.482 RESID 24 (P): CA 61.891 61.891 62.471 -0.580 RESID 24 (P): CB 32.260 32.260 32.609 -0.349 RESID 25 (A): N 123.142 123.142 126.913 -3.771 RESID 25 (A): HA 3.935 3.935 3.978 -0.043 RESID 25 (A): C 179.461 179.461 179.551 -0.090 RESID 25 (A): CA 55.314 55.314 55.500 -0.186 RESID 25 (A): CB 18.220 18.220 18.487 -0.267 RESID 25 (A): H 8.738 8.738 8.683 0.055 RESID 26 (D): N 115.440 115.440 117.017 -1.577 RESID 26 (D): HA 4.379 4.379 4.412 -0.033 RESID 26 (D): C 179.291 179.291 178.612 0.679 RESID 26 (D): CA 56.015 56.015 57.323 -1.308 RESID 26 (D): CB 38.136 38.136 40.704 -2.568 RESID 26 (D): H 8.971 8.971 8.723 0.248 RESID 27 (K): N 122.292 122.292 118.399 3.893 RESID 27 (K): HA 4.160 4.160 4.287 -0.127 RESID 27 (K): C 177.758 177.758 179.010 -1.252 RESID 27 (K): CA 58.022 58.022 57.255 0.767 RESID 27 (K): CB 31.334 31.334 32.425 -1.091 RESID 27 (K): H 7.434 7.434 7.646 -0.212 RESID 28 (I): N 119.737 119.737 122.074 -2.337 RESID 28 (I): HA 3.586 3.586 3.786 -0.200 RESID 28 (I): C 180.386 180.386 178.151 2.235 RESID 28 (I): CA 65.027 65.027 65.633 -0.606 RESID 28 (I): CB 37.002 37.002 37.920 -0.918 RESID 28 (I): H 8.016 8.016 8.559 -0.543 RESID 29 (E): N 117.216 117.216 117.458 -0.242 RESID 29 (E): HA 4.294 4.294 4.125 0.169 RESID 29 (E): C 179.024 179.024 178.992 0.032 RESID 29 (E): CA 58.139 58.139 58.746 -0.607 RESID 29 (E): CB 28.028 28.028 29.217 -1.189 RESID 29 (E): H 7.755 7.755 8.406 -0.651 RESID 30 (M): N 119.183 119.183 120.446 -1.263 RESID 30 (M): HA 4.194 4.194 4.425 -0.231 RESID 30 (M): C 177.683 177.683 177.354 0.329 RESID 30 (M): CA 58.150 58.150 56.666 1.484 RESID 30 (M): CB 33.162 33.162 32.898 0.264 RESID 30 (M): H 7.659 7.659 7.603 0.056 RESID 31 (G): N 102.603 102.603 104.537 -1.934 RESID 31 (G): C 172.264 172.264 173.052 -0.788 RESID 31 (G): CA 45.433 45.433 44.648 0.785 RESID 31 (G): H 7.839 7.839 8.343 -0.504 RESID 32 (R): N 121.453 121.453 119.885 1.568 RESID 32 (R): HA 3.072 3.072 4.167 -1.095 RESID 32 (R): C 175.932 175.932 175.243 0.689 RESID 32 (R): CA 56.894 56.894 55.755 1.139 RESID 32 (R): CB 29.004 29.004 31.073 -2.069 RESID 32 (R): H 6.954 6.954 7.140 -0.186 RESID 33 (N): N 127.905 127.905 115.765 12.140 RESID 33 (N): HA 4.066 4.066 4.201 -0.135 RESID 33 (N): C 173.939 173.939 174.176 -0.237 RESID 33 (N): CA 53.539 53.539 54.267 -0.728 RESID 33 (N): CB 37.017 37.017 37.196 -0.179 RESID 33 (N): H 8.990 8.990 8.316 0.674 RESID 34 (C): N 116.649 116.649 118.016 -1.367 RESID 34 (C): HA 4.018 4.018 4.521 -0.503 RESID 34 (C): C 175.384 175.384 174.248 1.136 RESID 34 (C): CA 57.216 57.216 57.383 -0.167 RESID 34 (C): CB 27.200 27.200 30.383 -3.183 RESID 34 (C): H 7.443 7.443 7.535 -0.092 RESID 35 (K): N 130.727 130.727 122.569 8.158 RESID 35 (K): HA 4.296 4.296 4.476 -0.180 RESID 35 (K): C 175.272 175.272 175.258 0.014 RESID 35 (K): CA 55.577 55.577 55.711 -0.134 RESID 35 (K): CB 29.487 29.487 31.858 -2.371 RESID 35 (K): H 8.691 8.691 8.383 0.308 RESID 36 (I): N 125.658 125.658 126.029 -0.371 RESID 36 (I): HA 4.010 4.010 4.636 -0.626 RESID 36 (I): C 177.115 177.115 176.272 0.843 RESID 36 (I): CA 62.608 62.608 60.455 2.153 RESID 36 (I): CB 39.739 39.739 38.608 1.131 RESID 36 (I): H 7.658 7.658 8.007 -0.349 RESID 37 (V): N 130.730 130.730 129.640 1.090 RESID 37 (V): HA 5.105 5.105 4.732 0.373 RESID 37 (V): C 175.295 175.295 176.060 -0.765 RESID 37 (V): CA 60.845 60.845 61.745 -0.900 RESID 37 (V): CB 33.716 33.716 32.804 0.912 RESID 37 (V): H 7.909 7.909 8.538 -0.629 RESID 38 (T): N 127.066 127.066 124.372 2.694 RESID 38 (T): HA 5.405 5.405 5.356 0.049 RESID 38 (T): C 174.035 174.035 173.779 0.256 RESID 38 (T): CA 61.303 61.303 61.251 0.053 RESID 38 (T): CB 70.474 70.474 69.763 0.711 RESID 38 (T): H 9.393 9.393 9.335 0.058 RESID 39 (E): N 126.804 126.804 128.953 -2.149 RESID 39 (E): HA 5.216 5.216 4.727 0.489 RESID 39 (E): C 174.379 174.379 175.060 -0.681 RESID 39 (E): CA 54.232 54.232 55.931 -1.699 RESID 39 (E): CB 32.531 32.531 31.442 1.089 RESID 39 (E): H 9.728 9.728 8.882 0.846 RESID 40 (V): N 125.405 125.405 126.773 -1.368 RESID 40 (V): HA 4.859 4.859 5.367 -0.508 RESID 40 (V): C 176.139 176.139 175.058 1.081 RESID 40 (V): CA 60.091 60.091 60.321 -0.230 RESID 40 (V): CB 33.952 33.952 34.201 -0.249 RESID 40 (V): H 9.326 9.326 9.067 0.259 RESID 41 (V): N 127.197 127.197 127.255 -0.058 RESID 41 (V): HA 4.144 4.144 4.377 -0.233 RESID 41 (V): C 173.604 173.604 174.296 -0.692 RESID 41 (V): CA 62.522 62.522 60.513 2.009 RESID 41 (V): CB 33.757 33.757 33.985 -0.228 RESID 41 (V): H 8.811 8.811 8.029 0.782 RESID 42 (Q): N 130.317 130.317 127.295 3.022 RESID 42 (Q): HA 4.430 4.430 3.938 0.492 RESID 42 (Q): C 174.239 174.239 174.759 -0.520 RESID 42 (Q): CA 52.960 52.960 55.542 -2.582 RESID 42 (Q): CB 29.877 29.877 29.218 0.659 RESID 42 (Q): H 8.345 8.345 8.759 -0.414 RESID 43 (N): N 125.513 125.513 127.185 -1.672 RESID 43 (N): HA 4.826 4.826 4.808 0.018 RESID 43 (N): C 175.350 175.350 175.155 0.195 RESID 43 (N): CA 51.303 51.303 51.299 0.004 RESID 43 (N): CB 39.051 39.051 38.362 0.689 RESID 43 (N): H 8.772 8.772 8.416 0.356 RESID 44 (G): N 115.694 115.694 111.798 3.896 RESID 44 (G): C 173.199 173.199 174.912 -1.713 RESID 44 (G): CA 46.964 46.964 46.767 0.197 RESID 44 (G): H 9.187 9.187 8.286 0.901 RESID 45 (N): N 125.520 125.520 123.613 1.907 RESID 45 (N): HA 4.991 4.991 4.870 0.121 RESID 45 (N): C 173.822 173.822 173.056 0.766 RESID 45 (N): CA 52.215 52.215 52.396 -0.181 RESID 45 (N): CB 38.700 38.700 40.211 -1.511 RESID 45 (N): H 8.854 8.854 8.273 0.582 RESID 46 (D): N 120.842 120.842 120.821 0.021 RESID 46 (D): HA 5.185 5.185 5.177 0.008 RESID 46 (D): C 174.705 174.705 174.236 0.469 RESID 46 (D): CA 53.658 53.658 52.871 0.787 RESID 46 (D): CB 41.025 41.025 41.578 -0.553 RESID 46 (D): H 7.921 7.921 7.614 0.307 RESID 47 (F): N 121.470 121.470 125.678 -4.208 RESID 47 (F): HA 5.161 5.161 5.391 -0.230 RESID 47 (F): C 177.125 177.125 175.548 1.577 RESID 47 (F): CA 56.591 56.591 55.618 0.973 RESID 47 (F): CB 44.035 44.035 41.990 2.045 RESID 47 (F): H 9.263 9.263 8.749 0.514 RESID 48 (T): N 116.950 116.950 116.389 0.561 RESID 48 (T): HA 4.861 4.861 4.629 0.232 RESID 48 (T): C 172.499 172.499 173.835 -1.336 RESID 48 (T): CA 62.943 62.943 61.427 1.516 RESID 48 (T): CB 70.360 70.360 69.365 0.995 RESID 48 (T): H 8.831 8.831 8.551 0.280 RESID 49 (W): N 132.266 132.266 128.915 3.351 RESID 49 (W): HA 4.955 4.955 5.015 -0.060 RESID 49 (W): C 175.842 175.842 174.999 0.843 RESID 49 (W): CA 57.286 57.286 56.495 0.791 RESID 49 (W): CB 31.894 31.894 31.536 0.358 RESID 49 (W): H 9.914 9.914 9.246 0.668 RESID 50 (T): N 131.707 131.707 123.784 7.923 RESID 50 (T): HA 5.928 5.928 4.740 1.188 RESID 50 (T): C 173.408 173.408 173.212 0.196 RESID 50 (T): CA 60.993 60.993 61.642 -0.649 RESID 50 (T): CB 70.957 70.957 69.855 1.102 RESID 50 (T): H 9.524 9.524 8.502 1.022 RESID 51 (Q): N 124.680 124.680 127.037 -2.357 RESID 51 (Q): HA 5.056 5.056 5.284 -0.228 RESID 51 (Q): C 175.328 175.328 175.046 0.282 RESID 51 (Q): CA 56.309 56.309 54.508 1.801 RESID 51 (Q): CB 29.046 29.046 30.109 -1.063 RESID 51 (Q): H 9.456 9.456 9.216 0.240 RESID 52 (H): N 122.268 122.268 124.575 -2.307 RESID 52 (H): HA 5.051 5.051 4.875 0.176 RESID 52 (H): C 174.819 174.819 173.988 0.831 RESID 52 (H): CA 54.039 54.039 54.976 -0.937 RESID 52 (H): CB 29.432 29.432 32.113 -2.681 RESID 52 (H): H 9.534 9.534 9.218 0.316 RESID 53 (F): N 129.837 129.837 124.324 5.513 RESID 53 (F): HA 4.584 4.584 4.952 -0.368 RESID 53 (F): CA 56.312 56.312 54.008 2.304 RESID 53 (F): CB 40.660 40.660 42.160 -1.500 RESID 53 (F): H 8.641 8.641 8.707 -0.066 RESID 54 (P): HA 4.291 4.291 4.385 -0.094 RESID 54 (P): C 177.389 177.389 176.608 0.781 RESID 54 (P): CA 63.569 63.569 63.439 0.130 RESID 54 (P): CB 30.471 30.471 30.736 -0.265 RESID 55 (G): N 113.867 113.867 113.548 0.319 RESID 55 (G): C 175.164 175.164 174.186 0.978 RESID 55 (G): CA 45.258 45.258 45.125 0.133 RESID 55 (G): H 8.926 8.926 8.550 0.376 RESID 56 (G): N 108.877 108.877 108.513 0.364 RESID 56 (G): C 174.054 174.054 172.770 1.284 RESID 56 (G): CA 44.534 44.534 44.774 -0.240 RESID 56 (G): H 8.426 8.426 7.807 0.619 RESID 57 (R): N 123.871 123.871 118.785 5.086 RESID 57 (R): HA 4.483 4.483 4.514 -0.031 RESID 57 (R): C 176.728 176.728 175.339 1.389 RESID 57 (R): CA 56.217 56.217 56.044 0.173 RESID 57 (R): CB 31.388 31.388 30.718 0.669 RESID 57 (R): H 8.474 8.474 8.436 0.038 RESID 58 (T): N 122.156 122.156 116.407 5.749 RESID 58 (T): HA 5.299 5.299 4.709 0.590 RESID 58 (T): C 174.092 174.092 174.552 -0.460 RESID 58 (T): CA 62.125 62.125 61.062 1.063 RESID 58 (T): CB 70.339 70.339 70.737 -0.398 RESID 58 (T): H 8.818 8.818 8.270 0.548 RESID 59 (T): N 127.287 127.287 124.190 3.097 RESID 59 (T): HA 4.505 4.505 4.620 -0.115 RESID 59 (T): C 172.626 172.626 172.786 -0.160 RESID 59 (T): CA 62.163 62.163 62.232 -0.069 RESID 59 (T): CB 70.565 70.565 71.043 -0.478 RESID 59 (T): H 9.281 9.281 9.111 0.170 RESID 60 (T): N 123.658 123.658 123.015 0.643 RESID 60 (T): HA 5.105 5.105 5.237 -0.132 RESID 60 (T): C 172.453 172.453 173.750 -1.297 RESID 60 (T): CA 61.277 61.277 60.990 0.287 RESID 60 (T): CB 70.432 70.432 70.844 -0.412 RESID 60 (T): H 8.952 8.952 8.603 0.349 RESID 61 (N): N 124.292 124.292 125.254 -0.962 RESID 61 (N): HA 5.384 5.384 5.085 0.299 RESID 61 (N): C 173.609 173.609 174.077 -0.468 RESID 61 (N): CA 52.190 52.190 52.304 -0.114 RESID 61 (N): CB 43.987 43.987 41.572 2.415 RESID 61 (N): H 8.848 8.848 9.233 -0.385 RESID 62 (S): N 118.046 118.046 117.853 0.193 RESID 62 (S): HA 5.659 5.659 5.129 0.530 RESID 62 (S): C 172.545 172.545 173.509 -0.964 RESID 62 (S): CA 56.974 56.974 57.481 -0.507 RESID 62 (S): CB 64.719 64.719 64.053 0.666 RESID 62 (S): H 8.986 8.986 8.661 0.325 RESID 63 (F): N 118.769 118.769 120.653 -1.884 RESID 63 (F): HA 5.016 5.016 5.004 0.012 RESID 63 (F): C 172.500 172.500 173.807 -1.307 RESID 63 (F): CA 55.793 55.793 56.220 -0.427 RESID 63 (F): CB 39.459 39.459 41.430 -1.971 RESID 63 (F): H 8.514 8.514 8.506 0.008 RESID 64 (T): N 120.318 120.318 119.946 0.372 RESID 64 (T): HA 5.617 5.617 4.913 0.704 RESID 64 (T): C 175.240 175.240 174.544 0.696 RESID 64 (T): CA 60.409 60.409 61.129 -0.720 RESID 64 (T): CB 71.213 71.213 70.292 0.921 RESID 64 (T): H 9.743 9.743 8.627 1.116 RESID 65 (I): N 127.640 127.640 127.177 0.463 RESID 65 (I): HA 4.089 4.089 3.876 0.213 RESID 65 (I): C 176.477 176.477 177.552 -1.075 RESID 65 (I): CA 59.299 59.299 61.676 -2.377 RESID 65 (I): CB 35.445 35.445 36.332 -0.887 RESID 65 (I): H 8.961 8.961 9.001 -0.040 RESID 66 (D): N 117.361 117.361 124.611 -7.250 RESID 66 (D): HA 4.080 4.080 4.186 -0.106 RESID 66 (D): C 174.730 174.730 174.344 0.386 RESID 66 (D): CA 57.150 57.150 55.878 1.272 RESID 66 (D): CB 38.442 38.442 40.655 -2.213 RESID 66 (D): H 9.264 9.264 9.269 -0.005 RESID 67 (K): N 121.171 121.171 118.977 2.194 RESID 67 (K): HA 4.805 4.805 4.635 0.170 RESID 67 (K): C 175.115 175.115 174.664 0.451 RESID 67 (K): CA 53.900 53.900 54.549 -0.649 RESID 67 (K): CB 34.256 34.256 35.653 -1.397 RESID 67 (K): H 8.185 8.185 7.746 0.439 RESID 68 (E): N 130.373 130.373 124.738 5.635 RESID 68 (E): HA 4.194 4.194 4.566 -0.372 RESID 68 (E): C 175.449 175.449 175.684 -0.235 RESID 68 (E): CA 58.343 58.343 56.462 1.881 RESID 68 (E): H 8.879 8.879 8.656 0.223 RESID 69 (A): N 130.113 130.113 126.794 3.319 RESID 69 (A): HA 4.924 4.924 4.696 0.228 RESID 69 (A): C 175.797 175.797 175.964 -0.167 RESID 69 (A): CA 50.151 50.151 50.383 -0.232 RESID 69 (A): CB 22.239 22.239 22.698 -0.459 RESID 69 (A): H 8.864 8.864 8.808 0.056 RESID 70 (D): N 120.889 120.889 124.567 -3.678 RESID 70 (D): HA 4.852 4.852 4.744 0.108 RESID 70 (D): C 175.541 175.541 175.153 0.388 RESID 70 (D): CA 54.211 54.211 54.968 -0.757 RESID 70 (D): CB 41.052 41.052 40.675 0.376 RESID 70 (D): H 8.319 8.319 8.600 -0.281 RESID 71 (M): N 125.005 125.005 122.419 2.586 RESID 71 (M): HA 4.743 4.743 4.565 0.178 RESID 71 (M): C 174.047 174.047 173.579 0.468 RESID 71 (M): CA 54.265 54.265 54.237 0.028 RESID 71 (M): CB 39.844 39.844 36.697 3.147 RESID 71 (M): H 8.796 8.796 8.580 0.216 RESID 72 (E): N 118.909 118.909 120.205 -1.296 RESID 72 (E): HA 5.613 5.613 5.686 -0.073 RESID 72 (E): C 176.109 176.109 175.283 0.826 RESID 72 (E): CA 53.790 53.790 54.705 -0.914 RESID 72 (E): CB 33.986 33.986 33.448 0.538 RESID 72 (E): H 9.225 9.225 8.428 0.797 RESID 73 (T): N 109.667 109.667 116.538 -6.871 RESID 73 (T): HA 4.538 4.538 4.748 -0.210 RESID 73 (T): C 176.660 176.660 176.109 0.551 RESID 73 (T): CA 59.666 59.666 60.260 -0.594 RESID 73 (T): CB 69.710 69.710 70.700 -0.990 RESID 73 (T): H 8.904 8.904 8.541 0.363 RESID 74 (M): N 117.519 117.519 120.308 -2.789 RESID 74 (M): HA 4.776 4.776 4.266 0.510 RESID 74 (M): C 176.641 176.641 177.818 -1.177 RESID 74 (M): CA 58.631 58.631 58.406 0.225 RESID 74 (M): H 8.206 8.206 8.591 -0.385 RESID 75 (G): N 103.810 103.810 105.600 -1.790 RESID 75 (G): C 173.956 173.956 174.767 -0.811 RESID 75 (G): CA 43.728 43.728 44.620 -0.891 RESID 75 (G): H 8.067 8.067 7.716 0.351 RESID 76 (G): N 108.498 108.498 108.835 -0.337 RESID 76 (G): C 173.267 173.267 173.968 -0.701 RESID 76 (G): CA 44.563 44.563 44.589 -0.026 RESID 76 (G): H 7.702 7.702 7.872 -0.170 RESID 77 (R): N 121.161 121.161 120.657 0.504 RESID 77 (R): HA 4.348 4.348 4.482 -0.134 RESID 77 (R): C 176.083 176.083 175.682 0.401 RESID 77 (R): CA 55.350 55.350 55.103 0.247 RESID 77 (R): CB 30.904 30.904 31.245 -0.341 RESID 77 (R): H 7.328 7.328 7.693 -0.365 RESID 78 (K): N 126.790 126.790 125.570 1.220 RESID 78 (K): HA 5.147 5.147 4.792 0.355 RESID 78 (K): C 176.961 176.961 176.162 0.799 RESID 78 (K): CA 55.487 55.487 55.621 -0.134 RESID 78 (K): CB 32.769 32.769 32.594 0.175 RESID 78 (K): H 8.771 8.771 8.720 0.051 RESID 79 (F): N 119.480 119.480 122.127 -2.647 RESID 79 (F): HA 4.898 4.898 4.981 -0.083 RESID 79 (F): C 171.587 171.587 173.210 -1.623 RESID 79 (F): CA 55.817 55.817 56.715 -0.898 RESID 79 (F): CB 40.702 40.702 41.007 -0.305 RESID 79 (F): H 8.794 8.794 8.514 0.280 RESID 80 (K): N 119.760 119.760 119.301 0.459 RESID 80 (K): HA 5.460 5.460 5.327 0.133 RESID 80 (K): C 176.538 176.538 175.374 1.164 RESID 80 (K): CA 53.988 53.988 55.288 -1.300 RESID 80 (K): CB 35.754 35.754 36.283 -0.529 RESID 80 (K): H 8.414 8.414 8.446 -0.032 RESID 81 (A): N 121.171 121.171 126.018 -4.847 RESID 81 (A): HA 4.738 4.738 4.651 0.087 RESID 81 (A): C 175.290 175.290 175.262 0.028 RESID 81 (A): CA 51.262 51.262 51.108 0.154 RESID 81 (A): CB 22.568 22.568 21.973 0.595 RESID 81 (A): H 8.525 8.525 8.706 -0.181 RESID 82 (T): N 117.970 117.970 117.003 0.967 RESID 82 (T): HA 4.292 4.292 4.717 -0.425 RESID 82 (T): C 172.556 172.556 173.841 -1.285 RESID 82 (T): CA 61.640 61.640 61.904 -0.264 RESID 82 (T): CB 68.485 68.485 69.115 -0.630 RESID 82 (T): H 8.448 8.448 8.425 0.023 RESID 83 (V): N 131.564 131.564 126.833 4.731 RESID 83 (V): HA 3.784 3.784 4.446 -0.662 RESID 83 (V): C 174.167 174.167 174.887 -0.720 RESID 83 (V): CA 62.059 62.059 60.781 1.278 RESID 83 (V): CB 31.076 31.076 32.671 -1.595 RESID 83 (V): H 9.722 9.722 7.907 1.815 RESID 84 (K): N 125.930 125.930 123.993 1.937 RESID 84 (K): HA 4.851 4.851 4.816 0.035 RESID 84 (K): C 175.025 175.025 174.476 0.549 RESID 84 (K): CA 54.213 54.213 54.479 -0.266 RESID 84 (K): CB 35.076 35.076 35.630 -0.554 RESID 84 (K): H 8.541 8.541 8.832 -0.291 RESID 85 (M): N 119.366 119.366 120.411 -1.045 RESID 85 (M): HA 5.517 5.517 5.277 0.240 RESID 85 (M): C 175.698 175.698 175.266 0.432 RESID 85 (M): CA 54.256 54.256 54.499 -0.243 RESID 85 (M): CB 35.406 35.406 36.068 -0.662 RESID 85 (M): H 8.992 8.992 8.570 0.422 RESID 86 (E): N 125.741 125.741 125.912 -0.171 RESID 86 (E): HA 4.654 4.654 4.468 0.186 RESID 86 (E): C 177.223 177.223 176.746 0.477 RESID 86 (E): CA 54.213 54.213 55.868 -1.655 RESID 86 (E): CB 31.578 31.578 29.818 1.760 RESID 86 (E): H 9.063 9.063 8.966 0.097 RESID 87 (G): N 117.720 117.720 113.115 4.605 RESID 87 (G): C 175.275 175.275 175.280 -0.005 RESID 87 (G): CA 46.902 46.902 44.852 2.050 RESID 87 (G): H 9.300 9.300 8.888 0.412 RESID 88 (G): N 109.070 109.070 105.487 3.583 RESID 88 (G): C 172.863 172.863 173.826 -0.963 RESID 88 (G): CA 44.853 44.853 44.999 -0.146 RESID 88 (G): H 8.739 8.739 8.343 0.396 RESID 89 (K): N 120.150 120.150 118.681 1.469 RESID 89 (K): HA 5.113 5.113 5.068 0.045 RESID 89 (K): C 175.487 175.487 175.553 -0.066 RESID 89 (K): CA 54.363 54.363 54.428 -0.065 RESID 89 (K): CB 33.753 33.753 34.580 -0.827 RESID 89 (K): H 7.853 7.853 7.517 0.336 RESID 90 (I): N 124.537 124.537 126.282 -1.745 RESID 90 (I): HA 4.489 4.489 4.256 0.233 RESID 90 (I): C 175.679 175.679 175.194 0.485 RESID 90 (I): CA 60.930 60.930 61.403 -0.473 RESID 90 (I): CB 38.367 38.367 36.994 1.373 RESID 90 (I): H 9.081 9.081 8.510 0.571 RESID 91 (V): N 124.871 124.871 128.583 -3.712 RESID 91 (V): HA 4.591 4.591 5.210 -0.619 RESID 91 (V): C 173.890 173.890 173.355 0.535 RESID 91 (V): CA 60.743 60.743 58.742 2.001 RESID 91 (V): CB 35.279 35.279 35.496 -0.217 RESID 91 (V): H 8.786 8.786 8.613 0.173 RESID 92 (A): N 129.590 129.590 130.032 -0.442 RESID 92 (A): HA 4.563 4.563 4.653 -0.090 RESID 92 (A): C 173.855 173.855 174.914 -1.059 RESID 92 (A): CA 49.864 49.864 49.806 0.058 RESID 92 (A): CB 21.948 21.948 22.590 -0.642 RESID 92 (A): H 9.228 9.228 8.902 0.326 RESID 93 (D): N 121.654 121.654 122.394 -0.740 RESID 93 (D): HA 5.342 5.342 4.877 0.465 RESID 93 (D): C 173.521 173.521 174.614 -1.093 RESID 93 (D): CA 53.658 53.658 53.623 0.035 RESID 93 (D): CB 44.462 44.462 42.472 1.990 RESID 93 (D): H 8.326 8.326 7.987 0.339 RESID 94 (F): N 122.296 122.296 123.390 -1.094 RESID 94 (F): HA 5.024 5.024 4.877 0.147 RESID 94 (F): CA 53.952 53.952 55.404 -1.452 RESID 94 (F): CB 38.958 38.958 42.341 -3.383 RESID 94 (F): H 8.776 8.776 8.025 0.751 RESID 95 (P): HA 4.396 4.396 4.314 0.082 RESID 95 (P): C 177.375 177.375 176.714 0.661 RESID 95 (P): CA 64.386 64.386 63.946 0.440 RESID 95 (P): CB 30.432 30.432 31.105 -0.673 RESID 96 (N): N 120.924 120.924 119.389 1.535 RESID 96 (N): HA 4.619 4.619 4.274 0.345 RESID 96 (N): C 174.189 174.189 173.616 0.573 RESID 96 (N): CA 53.442 53.442 54.296 -0.854 RESID 96 (N): CB 38.069 38.069 38.561 -0.492 RESID 96 (N): H 9.183 9.183 9.025 0.158 RESID 97 (Y): N 120.943 120.943 119.235 1.708 RESID 97 (Y): HA 4.804 4.804 5.817 -1.013 RESID 97 (Y): C 172.713 172.713 173.735 -1.022 RESID 97 (Y): CA 59.314 59.314 56.591 2.723 RESID 97 (Y): CB 40.512 40.512 41.236 -0.724 RESID 97 (Y): H 8.066 8.066 7.558 0.508 RESID 98 (H): N 128.370 128.370 128.589 -0.219 RESID 98 (H): HA 5.466 5.466 5.200 0.266 RESID 98 (H): C 172.821 172.821 173.382 -0.561 RESID 98 (H): CA 54.311 54.311 54.825 -0.514 RESID 98 (H): CB 31.053 31.053 32.276 -1.224 RESID 98 (H): H 8.786 8.786 8.697 0.089 RESID 99 (H): N 130.146 130.146 130.226 -0.080 RESID 99 (H): HA 5.689 5.689 5.699 -0.010 RESID 99 (H): C 173.405 173.405 174.112 -0.707 RESID 99 (H): CA 55.101 55.101 53.720 1.381 RESID 99 (H): CB 34.888 34.888 31.931 2.957 RESID 99 (H): H 8.963 8.963 8.335 0.628 RESID 100 (T): N 117.843 117.843 120.330 -2.487 RESID 100 (T): HA 5.597 5.597 5.353 0.244 RESID 100 (T): C 172.563 172.563 172.611 -0.048 RESID 100 (T): CA 57.863 57.863 60.124 -2.261 RESID 100 (T): CB 71.830 71.830 71.325 0.505 RESID 100 (T): H 8.871 8.871 8.878 -0.007 RESID 101 (A): N 121.591 121.591 127.332 -5.741 RESID 101 (A): HA 5.318 5.318 5.298 0.020 RESID 101 (A): C 175.540 175.540 175.644 -0.104 RESID 101 (A): CA 50.320 50.320 50.138 0.182 RESID 101 (A): CB 22.819 22.819 22.004 0.815 RESID 101 (A): H 8.825 8.825 9.020 -0.195 RESID 102 (E): N 118.491 118.491 120.741 -2.250 RESID 102 (E): HA 5.194 5.194 4.953 0.241 RESID 102 (E): C 172.497 172.497 174.129 -1.632 RESID 102 (E): CA 53.879 53.879 54.919 -1.040 RESID 102 (E): H 8.785 8.785 8.105 0.680 RESID 103 (I): N 121.813 121.813 120.159 1.654 RESID 103 (I): HA 5.129 5.129 5.088 0.041 RESID 103 (I): C 177.119 177.119 175.746 1.373 RESID 103 (I): CA 56.631 56.631 59.346 -2.715 RESID 103 (I): CB 34.564 34.564 38.477 -3.913 RESID 103 (I): H 8.442 8.442 8.468 -0.026 RESID 104 (S): N 122.295 122.295 123.310 -1.015 RESID 104 (S): HA 4.783 4.783 4.684 0.099 RESID 104 (S): CA 55.521 55.521 56.991 -1.470 RESID 104 (S): CB 63.426 63.426 64.288 -0.862 RESID 104 (S): H 9.119 9.119 8.994 0.125 RESID 105 (G): C 175.730 175.730 175.157 0.573 RESID 105 (G): CA 46.925 46.925 44.949 1.976 RESID 106 (G): N 105.123 105.123 104.017 1.106 RESID 106 (G): C 173.229 173.229 173.070 0.159 RESID 106 (G): CA 44.771 44.771 45.301 -0.530 RESID 106 (G): H 8.476 8.476 8.410 0.066 RESID 107 (K): N 119.187 119.187 117.702 1.485 RESID 107 (K): HA 4.856 4.856 4.701 0.155 RESID 107 (K): C 174.072 174.072 174.354 -0.282 RESID 107 (K): CA 54.240 54.240 54.648 -0.408 RESID 107 (K): CB 34.508 34.508 36.009 -1.501 RESID 107 (K): H 7.639 7.639 7.351 0.288 RESID 108 (L): N 122.725 122.725 125.500 -2.775 RESID 108 (L): HA 4.793 4.793 5.107 -0.314 RESID 108 (L): C 174.906 174.906 174.837 0.069 RESID 108 (L): CA 54.275 54.275 53.429 0.846 RESID 108 (L): CB 42.801 42.801 42.624 0.176 RESID 108 (L): H 8.481 8.481 8.965 -0.484 RESID 109 (V): N 130.844 130.844 128.252 2.592 RESID 109 (V): HA 4.953 4.953 5.120 -0.167 RESID 109 (V): C 176.004 176.004 174.480 1.524 RESID 109 (V): CA 61.541 61.541 59.341 2.200 RESID 109 (V): CB 32.721 32.721 33.497 -0.776 RESID 109 (V): H 9.391 9.391 8.335 1.056 RESID 110 (E): N 130.618 130.618 130.068 0.550 RESID 110 (E): HA 5.393 5.393 4.969 0.424 RESID 110 (E): C 175.537 175.537 175.644 -0.107 RESID 110 (E): CA 53.476 53.476 55.450 -1.974 RESID 110 (E): H 9.386 9.386 8.343 1.043 RESID 111 (I): N 126.952 126.952 127.890 -0.938 RESID 111 (I): HA 4.910 4.910 4.751 0.159 RESID 111 (I): C 175.156 175.156 175.112 0.044 RESID 111 (I): CA 59.562 59.562 60.347 -0.785 RESID 111 (I): CB 39.029 39.029 39.560 -0.531 RESID 111 (I): H 8.912 8.912 9.104 -0.192 RESID 112 (S): N 125.389 125.389 124.848 0.541 RESID 112 (S): HA 5.524 5.524 5.387 0.137 RESID 112 (S): C 172.120 172.120 173.707 -1.587 RESID 112 (S): CA 55.756 55.756 56.284 -0.528 RESID 112 (S): CB 64.025 64.025 64.604 -0.579 RESID 112 (S): H 9.495 9.495 9.017 0.478 RESID 113 (T): N 119.329 119.329 123.412 -4.083 RESID 113 (T): HA 5.633 5.633 5.485 0.148 RESID 113 (T): C 174.911 174.911 173.935 0.976 RESID 113 (T): CA 60.362 60.362 60.876 -0.514 RESID 113 (T): CB 70.377 70.377 69.680 0.697 RESID 113 (T): H 9.274 9.274 8.766 0.508 RESID 114 (S): N 121.027 121.027 120.989 0.038 RESID 114 (S): HA 4.479 4.479 5.580 -1.101 RESID 114 (S): C 174.507 174.507 174.964 -0.457 RESID 114 (S): CA 57.423 57.423 56.916 0.507 RESID 114 (S): CB 64.798 64.798 65.519 -0.721 RESID 114 (S): H 8.657 8.657 8.757 -0.100 RESID 115 (S): N 122.405 122.405 121.730 0.675 RESID 115 (S): HA 4.092 4.092 4.150 -0.058 RESID 115 (S): C 174.387 174.387 174.329 0.058 RESID 115 (S): CA 58.417 58.417 59.705 -1.288 RESID 115 (S): CB 61.860 61.860 61.697 0.163 RESID 115 (S): H 9.265 9.265 8.833 0.432 RESID 116 (G): N 103.741 103.741 105.059 -1.318 RESID 116 (G): C 173.618 173.618 174.188 -0.570 RESID 116 (G): CA 44.584 44.584 44.735 -0.151 RESID 116 (G): H 8.730 8.730 8.336 0.394 RESID 117 (V): N 123.819 123.819 124.723 -0.904 RESID 117 (V): HA 4.242 4.242 3.990 0.252 RESID 117 (V): C 173.712 173.712 175.468 -1.756 RESID 117 (V): CA 61.946 61.946 63.406 -1.460 RESID 117 (V): CB 32.244 32.244 32.272 -0.028 RESID 117 (V): H 8.177 8.177 7.765 0.412 RESID 118 (V): N 127.074 127.074 128.645 -1.571 RESID 118 (V): HA 4.519 4.519 4.104 0.415 RESID 118 (V): C 174.793 174.793 174.840 -0.047 RESID 118 (V): CA 61.227 61.227 61.947 -0.720 RESID 118 (V): CB 32.503 32.503 31.349 1.154 RESID 118 (V): H 8.441 8.441 8.461 -0.020 RESID 119 (Y): N 131.178 131.178 131.052 0.126 RESID 119 (Y): HA 5.095 5.095 4.759 0.336 RESID 119 (Y): C 173.029 173.029 173.861 -0.832 RESID 119 (Y): CA 54.862 54.862 56.247 -1.385 RESID 119 (Y): CB 40.213 40.213 40.068 0.145 RESID 119 (Y): H 9.315 9.315 9.088 0.227 RESID 120 (K): N 126.654 126.654 128.143 -1.489 RESID 120 (K): HA 4.922 4.922 4.734 0.188 RESID 120 (K): C 173.813 173.813 174.406 -0.593 RESID 120 (K): CA 53.685 53.685 54.365 -0.680 RESID 120 (K): CB 36.014 36.014 35.313 0.701 RESID 120 (K): H 7.342 7.342 8.088 -0.746 RESID 121 (R): N 124.124 124.124 124.495 -0.371 RESID 121 (R): HA 4.798 4.798 4.946 -0.148 RESID 121 (R): C 174.874 174.874 175.299 -0.425 RESID 121 (R): CB 34.257 34.257 32.142 2.115 RESID 121 (R): H 9.087 9.087 8.278 0.809 RESID 122 (T): N 122.859 122.859 123.595 -0.736 RESID 122 (T): HA 5.224 5.224 5.013 0.211 RESID 122 (T): C 174.321 174.321 174.136 0.185 RESID 122 (T): CA 62.177 62.177 62.012 0.165 RESID 122 (T): CB 69.459 69.459 69.760 -0.301 RESID 122 (T): H 9.358 9.358 9.171 0.187 RESID 123 (S): N 123.389 123.389 123.917 -0.528 RESID 123 (S): HA 5.196 5.196 5.531 -0.335 RESID 123 (S): C 172.464 172.464 173.858 -1.394 RESID 123 (S): CA 57.571 57.571 57.332 0.239 RESID 123 (S): CB 65.697 65.697 65.812 -0.115 RESID 123 (S): H 9.749 9.749 9.335 0.414 RESID 124 (K): N 125.058 125.058 123.727 1.331 RESID 124 (K): HA 4.681 4.681 4.502 0.179 RESID 124 (K): C 175.141 175.141 175.726 -0.585 RESID 124 (K): CA 54.444 54.444 55.705 -1.261 RESID 124 (K): CB 33.492 33.492 33.867 -0.375 RESID 124 (K): H 8.808 8.808 8.376 0.432 RESID 125 (K): N 126.114 126.114 123.397 2.717 RESID 125 (K): HA 4.367 4.367 4.804 -0.437 RESID 125 (K): C 176.828 176.828 175.498 1.330 RESID 125 (K): CA 56.752 56.752 55.111 1.641 RESID 125 (K): CB 32.912 32.912 32.729 0.183 RESID 125 (K): H 9.215 9.215 8.556 0.659 RESID 126 (I): N 125.207 125.207 124.464 0.743 RESID 126 (I): HA 4.302 4.302 4.538 -0.236 RESID 126 (I): C 175.240 175.240 173.676 1.564 RESID 126 (I): CA 60.067 60.067 59.725 0.342 RESID 126 (I): CB 38.611 38.611 41.931 -3.321 RESID 126 (I): H 8.777 8.777 8.567 0.210 N HA C CA CB H RESID 3 (T): 2.534 -0.412 -1.285 -0.587 -0.144 -0.212 RESID 4 (G): 2.629 ----- -2.670 -0.140 ----- 0.249 RESID 5 (K): 0.175 0.090 -0.515 -0.215 -0.153 -0.088 RESID 6 (Y): 0.479 -0.236 -0.858 -1.036 -0.903 0.749 RESID 7 (E): 1.619 0.208 -0.715 0.230 -0.719 0.880 RESID 8 (F): 4.667 0.230 -2.077 0.194 1.255 -1.000 RESID 9 (E): 0.922 0.031 -0.815 0.036 0.425 0.698 RESID 10 (S): -2.538 -0.412 -0.859 0.250 -1.520 -0.295 RESID 11 (D): -1.340 -0.032 -0.040 -1.604 ----- 0.213 RESID 12 (E): -2.897 0.116 -0.425 ----- 0.487 -0.415 RESID 13 (N): -2.220 0.005 -0.055 -1.341 0.495 0.030 RESID 14 (Y): -2.533 -0.176 -0.050 -0.560 0.410 0.572 RESID 15 (D): -3.730 -0.282 0.198 -1.143 0.392 -0.731 RESID 16 (D): -2.510 -0.017 0.439 -0.940 -0.574 -0.091 RESID 17 (F): -0.890 -0.034 -0.533 0.843 0.636 -0.178 RESID 18 (V): -6.580 0.229 0.719 -1.848 -1.693 0.000 RESID 19 (K): 2.655 -0.013 1.285 0.606 -0.097 -0.983 RESID 20 (K): 1.289 -0.087 0.639 -0.862 -2.018 0.433 RESID 21 (I): -2.926 0.171 0.194 -0.138 -1.167 0.036 RESID 22 (G): -0.412 ----- 0.110 0.856 ----- -0.188 RESID 23 (L): -2.021 -0.323 ----- 0.508 -0.151 -0.471 RESID 24 (P): ----- 0.102 0.482 -0.580 -0.349 ----- RESID 25 (A): -3.771 -0.043 -0.090 -0.186 -0.267 0.055 RESID 26 (D): -1.577 -0.033 0.679 -1.308 -2.568 0.248 RESID 27 (K): 3.893 -0.127 -1.252 0.767 -1.091 -0.212 RESID 28 (I): -2.337 -0.200 2.235 -0.606 -0.918 -0.543 RESID 29 (E): -0.242 0.169 0.032 -0.607 -1.189 -0.651 RESID 30 (M): -1.263 -0.231 0.329 1.484 0.264 0.056 RESID 31 (G): -1.934 ----- -0.788 0.785 ----- -0.504 RESID 32 (R): 1.568 -1.095 0.689 1.139 -2.069 -0.186 RESID 33 (N): 12.140 -0.135 -0.237 -0.728 -0.179 0.674 RESID 34 (C): -1.367 -0.503 1.136 -0.167 -3.183 -0.092 RESID 35 (K): 8.158 -0.180 0.014 -0.134 -2.371 0.308 RESID 36 (I): -0.371 -0.626 0.843 2.153 1.131 -0.349 RESID 37 (V): 1.090 0.373 -0.765 -0.900 0.912 -0.629 RESID 38 (T): 2.694 0.049 0.256 0.053 0.711 0.058 RESID 39 (E): -2.149 0.489 -0.681 -1.699 1.089 0.846 RESID 40 (V): -1.368 -0.508 1.081 -0.230 -0.249 0.259 RESID 41 (V): -0.058 -0.233 -0.692 2.009 -0.228 0.782 RESID 42 (Q): 3.022 0.492 -0.520 -2.582 0.659 -0.414 RESID 43 (N): -1.672 0.018 0.195 0.004 0.689 0.356 RESID 44 (G): 3.896 ----- -1.713 0.197 ----- 0.901 RESID 45 (N): 1.907 0.121 0.766 -0.181 -1.511 0.582 RESID 46 (D): 0.021 0.008 0.469 0.787 -0.553 0.307 RESID 47 (F): -4.208 -0.230 1.577 0.973 2.045 0.514 RESID 48 (T): 0.561 0.232 -1.336 1.516 0.995 0.280 RESID 49 (W): 3.351 -0.060 0.843 0.791 0.358 0.668 RESID 50 (T): 7.923 1.188 0.196 -0.649 1.102 1.022 RESID 51 (Q): -2.357 -0.228 0.282 1.801 -1.063 0.240 RESID 52 (H): -2.307 0.176 0.831 -0.937 -2.681 0.316 RESID 53 (F): 5.513 -0.368 ----- 2.304 -1.500 -0.066 RESID 54 (P): ----- -0.094 0.781 0.130 -0.265 ----- RESID 55 (G): 0.319 ----- 0.978 0.133 ----- 0.376 RESID 56 (G): 0.364 ----- 1.284 -0.240 ----- 0.619 RESID 57 (R): 5.086 -0.031 1.389 0.173 0.669 0.038 RESID 58 (T): 5.749 0.590 -0.460 1.063 -0.398 0.548 RESID 59 (T): 3.097 -0.115 -0.160 -0.069 -0.478 0.170 RESID 60 (T): 0.643 -0.132 -1.297 0.287 -0.412 0.349 RESID 61 (N): -0.962 0.299 -0.468 -0.114 2.415 -0.385 RESID 62 (S): 0.193 0.530 -0.964 -0.507 0.666 0.325 RESID 63 (F): -1.884 0.012 -1.307 -0.427 -1.971 0.008 RESID 64 (T): 0.372 0.704 0.696 -0.720 0.921 1.116 RESID 65 (I): 0.463 0.213 -1.075 -2.377 -0.887 -0.040 RESID 66 (D): -7.250 -0.106 0.386 1.272 -2.213 -0.005 RESID 67 (K): 2.194 0.170 0.451 -0.649 -1.397 0.439 RESID 68 (E): 5.635 -0.372 -0.235 1.881 ----- 0.223 RESID 69 (A): 3.319 0.228 -0.167 -0.232 -0.459 0.056 RESID 70 (D): -3.678 0.108 0.388 -0.757 0.376 -0.281 RESID 71 (M): 2.586 0.178 0.468 0.028 3.147 0.216 RESID 72 (E): -1.296 -0.073 0.826 -0.914 0.538 0.797 RESID 73 (T): -6.871 -0.210 0.551 -0.594 -0.990 0.363 RESID 74 (M): -2.789 0.510 -1.177 0.225 ----- -0.385 RESID 75 (G): -1.790 ----- -0.811 -0.891 ----- 0.351 RESID 76 (G): -0.337 ----- -0.701 -0.026 ----- -0.170 RESID 77 (R): 0.504 -0.134 0.401 0.247 -0.341 -0.365 RESID 78 (K): 1.220 0.355 0.799 -0.134 0.175 0.051 RESID 79 (F): -2.647 -0.083 -1.623 -0.898 -0.305 0.280 RESID 80 (K): 0.459 0.133 1.164 -1.300 -0.529 -0.032 RESID 81 (A): -4.847 0.087 0.028 0.154 0.595 -0.181 RESID 82 (T): 0.967 -0.425 -1.285 -0.264 -0.630 0.023 RESID 83 (V): 4.731 -0.662 -0.720 1.278 -1.595 1.815 RESID 84 (K): 1.937 0.035 0.549 -0.266 -0.554 -0.291 RESID 85 (M): -1.045 0.240 0.432 -0.243 -0.662 0.422 RESID 86 (E): -0.171 0.186 0.477 -1.655 1.760 0.097 RESID 87 (G): 4.605 ----- -0.005 2.050 ----- 0.412 RESID 88 (G): 3.583 ----- -0.963 -0.146 ----- 0.396 RESID 89 (K): 1.469 0.045 -0.066 -0.065 -0.827 0.336 RESID 90 (I): -1.745 0.233 0.485 -0.473 1.373 0.571 RESID 91 (V): -3.712 -0.619 0.535 2.001 -0.217 0.173 RESID 92 (A): -0.442 -0.090 -1.059 0.058 -0.642 0.326 RESID 93 (D): -0.740 0.465 -1.093 0.035 1.990 0.339 RESID 94 (F): -1.094 0.147 ----- -1.452 -3.383 0.751 RESID 95 (P): ----- 0.082 0.661 0.440 -0.673 ----- RESID 96 (N): 1.535 0.345 0.573 -0.854 -0.492 0.158 RESID 97 (Y): 1.708 -1.013 -1.022 2.723 -0.724 0.508 RESID 98 (H): -0.219 0.266 -0.561 -0.514 -1.224 0.089 RESID 99 (H): -0.080 -0.010 -0.707 1.381 2.957 0.628 RESID 100 (T): -2.487 0.244 -0.048 -2.261 0.505 -0.007 RESID 101 (A): -5.741 0.020 -0.104 0.182 0.815 -0.195 RESID 102 (E): -2.250 0.241 -1.632 -1.040 ----- 0.680 RESID 103 (I): 1.654 0.041 1.373 -2.715 -3.913 -0.026 RESID 104 (S): -1.015 0.099 ----- -1.470 -0.862 0.125 RESID 105 (G): ----- ----- 0.573 1.976 ----- ----- RESID 106 (G): 1.106 ----- 0.159 -0.530 ----- 0.066 RESID 107 (K): 1.485 0.155 -0.282 -0.408 -1.501 0.288 RESID 108 (L): -2.775 -0.314 0.069 0.846 0.176 -0.484 RESID 109 (V): 2.592 -0.167 1.524 2.200 -0.776 1.056 RESID 110 (E): 0.550 0.424 -0.107 -1.974 ----- 1.043 RESID 111 (I): -0.938 0.159 0.044 -0.785 -0.531 -0.192 RESID 112 (S): 0.541 0.137 -1.587 -0.528 -0.579 0.478 RESID 113 (T): -4.083 0.148 0.976 -0.514 0.697 0.508 RESID 114 (S): 0.038 -1.101 -0.457 0.507 -0.721 -0.100 RESID 115 (S): 0.675 -0.058 0.058 -1.288 0.163 0.432 RESID 116 (G): -1.318 ----- -0.570 -0.151 ----- 0.394 RESID 117 (V): -0.904 0.252 -1.756 -1.460 -0.028 0.412 RESID 118 (V): -1.571 0.415 -0.047 -0.720 1.154 -0.020 RESID 119 (Y): 0.126 0.336 -0.832 -1.385 0.145 0.227 RESID 120 (K): -1.489 0.188 -0.593 -0.680 0.701 -0.746 RESID 121 (R): -0.371 -0.148 -0.425 ----- 2.115 0.809 RESID 122 (T): -0.736 0.211 0.185 0.165 -0.301 0.187 RESID 123 (S): -0.528 -0.335 -1.394 0.239 -0.115 0.414 RESID 124 (K): 1.331 0.179 -0.585 -1.261 -0.375 0.432 RESID 125 (K): 2.717 -0.437 1.330 1.641 0.183 0.659 RESID 126 (I): 0.743 -0.236 1.564 0.342 -3.321 0.210 DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 121 Average Difference: -0.060 +/- 3.013 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 138 Average Difference: -0.032 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 121 Average Difference: 0.061 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 123 Average Difference: 0.100 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 107 Average Difference: 0.257 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 121 Average Difference: -0.188 +/- 0.460 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 119.379 -4.958 RESID 2 (F): HA 4.205 4.205 4.809 -0.604 RESID 2 (F): C 177.675 177.675 176.488 1.187 RESID 2 (F): CA 59.748 59.748 58.032 1.716 RESID 2 (F): CB 41.014 41.014 39.185 1.829 RESID 2 (F): H 9.501 9.501 8.437 1.064 RESID 3 (T): N 118.304 118.304 116.916 1.388 RESID 3 (T): HA 4.021 4.021 4.417 -0.396 RESID 3 (T): C 173.811 173.811 174.594 -0.783 RESID 3 (T): CA 63.646 63.646 64.170 -0.524 RESID 3 (T): CB 69.230 69.230 68.977 0.253 RESID 3 (T): H 7.721 7.721 8.047 -0.326 RESID 4 (G): N 113.320 113.320 111.482 1.838 RESID 4 (G): C 169.382 169.382 171.897 -2.515 RESID 4 (G): CA 44.343 44.343 44.504 -0.161 RESID 4 (G): H 8.881 8.881 8.199 0.682 RESID 5 (K): N 120.330 120.330 120.478 -0.148 RESID 5 (K): HA 5.255 5.255 5.246 0.009 RESID 5 (K): C 174.306 174.306 174.716 -0.410 RESID 5 (K): CA 54.232 54.232 54.200 0.032 RESID 5 (K): CB 35.137 35.137 35.295 -0.159 RESID 5 (K): H 7.914 7.914 7.975 -0.061 RESID 6 (Y): N 122.260 122.260 122.487 -0.227 RESID 6 (Y): HA 5.617 5.617 5.856 -0.239 RESID 6 (Y): C 174.519 174.519 175.406 -0.887 RESID 6 (Y): CA 55.158 55.158 56.144 -0.986 RESID 6 (Y): CB 41.637 41.637 42.508 -0.871 RESID 6 (Y): H 9.736 9.736 9.013 0.723 RESID 7 (E): N 122.025 122.025 120.648 1.377 RESID 7 (E): HA 5.096 5.096 5.337 -0.241 RESID 7 (E): C 174.888 174.888 175.644 -0.756 RESID 7 (E): CA 53.988 53.988 53.635 0.353 RESID 7 (E): CB 33.716 33.716 34.711 -0.995 RESID 7 (E): H 9.461 9.461 8.608 0.853 RESID 8 (F): N 126.529 126.529 122.121 4.408 RESID 8 (F): HA 4.599 4.599 4.320 0.279 RESID 8 (F): C 172.999 172.999 174.799 -1.800 RESID 8 (F): CA 59.847 59.847 60.111 -0.264 RESID 8 (F): CB 40.687 40.687 39.687 1.000 RESID 8 (F): H 7.986 7.986 8.831 -0.845 RESID 9 (E): N 129.046 129.046 126.471 2.575 RESID 9 (E): HA 4.306 4.306 4.160 0.146 RESID 9 (E): C 174.528 174.528 175.117 -0.589 RESID 9 (E): CA 56.545 56.545 56.386 0.158 RESID 9 (E): CB 32.798 32.798 32.484 0.314 RESID 9 (E): H 9.151 9.151 8.167 0.984 RESID 10 (S): N 111.041 111.041 114.812 -3.771 RESID 10 (S): HA 4.258 4.258 4.710 -0.452 RESID 10 (S): C 171.216 171.216 171.970 -0.754 RESID 10 (S): CA 57.930 57.930 58.162 -0.232 RESID 10 (S): CB 64.720 64.720 66.139 -1.419 RESID 10 (S): H 7.612 7.612 7.788 -0.176 RESID 11 (D): N 118.058 118.058 122.474 -4.416 RESID 11 (D): HA 5.500 5.500 5.576 -0.076 RESID 11 (D): C 174.845 174.845 175.068 -0.223 RESID 11 (D): CA 51.633 51.633 53.370 -1.737 RESID 11 (D): H 8.632 8.632 8.615 0.017 RESID 12 (E): N 117.523 117.523 121.733 -4.210 RESID 12 (E): HA 4.782 4.782 4.685 0.097 RESID 12 (E): C 175.293 175.293 176.065 -0.772 RESID 12 (E): CB 33.450 33.450 32.918 0.532 RESID 12 (E): H 8.562 8.562 8.902 -0.340 RESID 13 (N): N 118.877 118.877 119.180 -0.303 RESID 13 (N): HA 4.742 4.742 4.501 0.241 RESID 13 (N): C 175.303 175.303 175.009 0.294 RESID 13 (N): CA 53.373 53.373 54.252 -0.879 RESID 13 (N): CB 37.207 37.207 37.225 -0.018 RESID 13 (N): H 9.110 9.110 8.969 0.141 RESID 14 (Y): N 118.061 118.061 121.132 -3.071 RESID 14 (Y): HA 4.015 4.015 4.504 -0.489 RESID 14 (Y): C 176.581 176.581 176.838 -0.257 RESID 14 (Y): CA 62.797 62.797 62.298 0.499 RESID 14 (Y): CB 38.998 38.998 38.609 0.389 RESID 14 (Y): H 8.731 8.731 8.720 0.011 RESID 15 (D): N 115.317 115.317 117.961 -2.644 RESID 15 (D): HA 4.112 4.112 4.426 -0.314 RESID 15 (D): C 178.333 178.333 178.297 0.036 RESID 15 (D): CA 57.819 57.819 58.942 -1.123 RESID 15 (D): CB 40.410 40.410 39.867 0.543 RESID 15 (D): H 8.316 8.316 8.936 -0.620 RESID 16 (D): N 117.774 117.774 119.855 -2.081 RESID 16 (D): HA 4.392 4.392 4.444 -0.052 RESID 16 (D): C 178.597 178.597 178.457 0.140 RESID 16 (D): CA 56.348 56.348 57.279 -0.931 RESID 16 (D): CB 39.883 39.883 40.542 -0.659 RESID 16 (D): H 8.449 8.449 8.688 -0.239 RESID 17 (F): N 120.363 120.363 120.964 -0.601 RESID 17 (F): HA 4.068 4.068 4.161 -0.093 RESID 17 (F): C 176.755 176.755 176.898 -0.143 RESID 17 (F): CA 61.840 61.840 61.243 0.597 RESID 17 (F): CB 39.794 39.794 39.083 0.711 RESID 17 (F): H 7.931 7.931 8.035 -0.104 RESID 18 (V): N 110.180 110.180 117.088 -6.908 RESID 18 (V): HA 3.595 3.595 3.407 0.188 RESID 18 (V): C 178.434 178.434 177.701 0.733 RESID 18 (V): CA 64.697 64.697 66.395 -1.698 RESID 18 (V): CB 29.602 29.602 31.265 -1.663 RESID 18 (V): H 8.294 8.294 8.084 0.210 RESID 19 (K): N 119.749 119.749 118.776 0.973 RESID 19 (K): HA 4.108 4.108 4.091 0.017 RESID 19 (K): C 179.796 179.796 179.049 0.747 RESID 19 (K): CA 58.320 58.320 58.287 0.033 RESID 19 (K): CB 31.918 31.918 31.880 0.038 RESID 19 (K): H 7.382 7.382 8.392 -1.010 RESID 20 (K): N 121.187 121.187 120.095 1.092 RESID 20 (K): HA 4.071 4.071 4.129 -0.058 RESID 20 (K): C 179.071 179.071 178.697 0.374 RESID 20 (K): CA 57.347 57.347 58.392 -1.045 RESID 20 (K): CB 30.633 30.633 32.426 -1.793 RESID 20 (K): H 7.718 7.718 7.362 0.356 RESID 21 (I): N 109.363 109.363 111.798 -2.435 RESID 21 (I): HA 4.212 4.212 4.036 0.176 RESID 21 (I): C 176.366 176.366 176.313 0.053 RESID 21 (I): CA 61.610 61.610 61.643 -0.033 RESID 21 (I): CB 36.968 36.968 38.051 -1.083 RESID 21 (I): H 7.591 7.591 7.567 0.024 RESID 22 (G): N 107.961 107.961 108.766 -0.805 RESID 22 (G): C 174.877 174.877 174.715 0.162 RESID 22 (G): CA 45.510 45.510 45.202 0.308 RESID 22 (G): H 7.260 7.260 7.350 -0.090 RESID 23 (L): N 120.597 120.597 122.171 -1.574 RESID 23 (L): HA 4.207 4.207 4.440 -0.233 RESID 23 (L): CA 52.923 52.923 53.173 -0.250 RESID 23 (L): CB 42.241 42.241 42.844 -0.603 RESID 23 (L): H 7.314 7.314 7.935 -0.621 RESID 24 (P): HA 4.537 4.537 4.486 0.051 RESID 24 (P): C 177.702 177.702 177.232 0.470 RESID 24 (P): CA 61.891 61.891 62.438 -0.547 RESID 24 (P): CB 32.260 32.260 32.631 -0.371 RESID 25 (A): N 123.142 123.142 126.998 -3.856 RESID 25 (A): HA 3.935 3.935 4.006 -0.071 RESID 25 (A): C 179.461 179.461 179.622 -0.161 RESID 25 (A): CA 55.314 55.314 55.471 -0.157 RESID 25 (A): CB 18.220 18.220 18.617 -0.397 RESID 25 (A): H 8.738 8.738 8.663 0.075 RESID 26 (D): N 115.440 115.440 116.941 -1.501 RESID 26 (D): HA 4.379 4.379 4.410 -0.031 RESID 26 (D): C 179.291 179.291 178.600 0.691 RESID 26 (D): CA 56.015 56.015 57.576 -1.561 RESID 26 (D): CB 38.136 38.136 40.788 -2.652 RESID 26 (D): H 8.971 8.971 8.757 0.214 RESID 27 (K): N 122.292 122.292 118.320 3.972 RESID 27 (K): HA 4.160 4.160 4.287 -0.127 RESID 27 (K): C 177.758 177.758 178.993 -1.235 RESID 27 (K): CA 58.022 58.022 57.162 0.860 RESID 27 (K): CB 31.334 31.334 32.330 -0.996 RESID 27 (K): H 7.434 7.434 7.529 -0.095 RESID 28 (I): N 119.737 119.737 122.176 -2.439 RESID 28 (I): HA 3.586 3.586 3.780 -0.194 RESID 28 (I): C 180.386 180.386 177.860 2.526 RESID 28 (I): CA 65.027 65.027 65.529 -0.502 RESID 28 (I): CB 37.002 37.002 37.993 -0.991 RESID 28 (I): H 8.016 8.016 8.513 -0.497 RESID 29 (E): N 117.216 117.216 117.359 -0.143 RESID 29 (E): HA 4.294 4.294 4.128 0.166 RESID 29 (E): C 179.024 179.024 178.904 0.120 RESID 29 (E): CA 58.139 58.139 58.763 -0.624 RESID 29 (E): CB 28.028 28.028 29.378 -1.351 RESID 29 (E): H 7.755 7.755 8.212 -0.457 RESID 30 (M): N 119.183 119.183 119.946 -0.763 RESID 30 (M): HA 4.194 4.194 4.368 -0.174 RESID 30 (M): C 177.683 177.683 176.612 1.071 RESID 30 (M): CA 58.150 58.150 56.552 1.598 RESID 30 (M): CB 33.162 33.162 33.092 0.070 RESID 30 (M): H 7.659 7.659 7.546 0.113 RESID 31 (G): N 102.603 102.603 104.923 -2.320 RESID 31 (G): C 172.264 172.264 172.477 -0.213 RESID 31 (G): CA 45.433 45.433 44.502 0.931 RESID 31 (G): H 7.839 7.839 8.124 -0.285 RESID 32 (R): N 121.453 121.453 119.483 1.970 RESID 32 (R): HA 3.072 3.072 5.236 -2.164 RESID 32 (R): C 175.932 175.932 175.642 0.290 RESID 32 (R): CA 56.894 56.894 54.675 2.219 RESID 32 (R): CB 29.004 29.004 32.033 -3.029 RESID 32 (R): H 6.954 6.954 7.375 -0.421 RESID 33 (N): N 127.905 127.905 118.257 9.648 RESID 33 (N): HA 4.066 4.066 4.056 0.010 RESID 33 (N): C 173.939 173.939 174.642 -0.703 RESID 33 (N): CA 53.539 53.539 54.241 -0.702 RESID 33 (N): CB 37.017 37.017 36.583 0.434 RESID 33 (N): H 8.990 8.990 8.534 0.456 RESID 34 (C): N 116.649 116.649 118.592 -1.943 RESID 34 (C): HA 4.018 4.018 4.603 -0.585 RESID 34 (C): C 175.384 175.384 174.754 0.630 RESID 34 (C): CA 57.216 57.216 58.604 -1.388 RESID 34 (C): CB 27.200 27.200 29.726 -2.526 RESID 34 (C): H 7.443 7.443 8.182 -0.739 RESID 35 (K): N 130.727 130.727 124.683 6.044 RESID 35 (K): HA 4.296 4.296 4.429 -0.133 RESID 35 (K): C 175.272 175.272 175.436 -0.164 RESID 35 (K): CA 55.577 55.577 56.091 -0.514 RESID 35 (K): CB 29.487 29.487 31.220 -1.732 RESID 35 (K): H 8.691 8.691 8.666 0.025 RESID 36 (I): N 125.658 125.658 125.576 0.082 RESID 36 (I): HA 4.010 4.010 4.703 -0.693 RESID 36 (I): C 177.115 177.115 175.982 1.133 RESID 36 (I): CA 62.608 62.608 58.603 4.005 RESID 36 (I): CB 39.739 39.739 37.692 2.047 RESID 36 (I): H 7.658 7.658 8.128 -0.470 RESID 37 (V): N 130.730 130.730 128.888 1.842 RESID 37 (V): HA 5.105 5.105 5.067 0.037 RESID 37 (V): C 175.295 175.295 176.204 -0.909 RESID 37 (V): CA 60.845 60.845 60.555 0.290 RESID 37 (V): CB 33.716 33.716 32.508 1.208 RESID 37 (V): H 7.909 7.909 8.325 -0.416 RESID 38 (T): N 127.066 127.066 124.767 2.299 RESID 38 (T): HA 5.405 5.405 5.335 0.070 RESID 38 (T): C 174.035 174.035 174.019 0.016 RESID 38 (T): CA 61.303 61.303 61.233 0.070 RESID 38 (T): CB 70.474 70.474 69.405 1.069 RESID 38 (T): H 9.393 9.393 9.450 -0.057 RESID 39 (E): N 126.804 126.804 128.944 -2.140 RESID 39 (E): HA 5.216 5.216 4.665 0.551 RESID 39 (E): C 174.379 174.379 174.860 -0.481 RESID 39 (E): CA 54.232 54.232 55.726 -1.494 RESID 39 (E): CB 32.531 32.531 30.868 1.663 RESID 39 (E): H 9.728 9.728 8.630 1.098 RESID 40 (V): N 125.405 125.405 126.714 -1.309 RESID 40 (V): HA 4.859 4.859 5.275 -0.416 RESID 40 (V): C 176.139 176.139 175.383 0.756 RESID 40 (V): CA 60.091 60.091 60.539 -0.449 RESID 40 (V): CB 33.952 33.952 33.773 0.179 RESID 40 (V): H 9.326 9.326 8.830 0.496 RESID 41 (V): N 127.197 127.197 127.085 0.112 RESID 41 (V): HA 4.144 4.144 4.389 -0.245 RESID 41 (V): C 173.604 173.604 174.168 -0.564 RESID 41 (V): CA 62.522 62.522 60.696 1.826 RESID 41 (V): CB 33.757 33.757 34.852 -1.095 RESID 41 (V): H 8.811 8.811 8.033 0.778 RESID 42 (Q): N 130.317 130.317 126.611 3.706 RESID 42 (Q): HA 4.430 4.430 3.918 0.512 RESID 42 (Q): C 174.239 174.239 174.790 -0.551 RESID 42 (Q): CA 52.960 52.960 55.832 -2.872 RESID 42 (Q): CB 29.877 29.877 29.287 0.590 RESID 42 (Q): H 8.345 8.345 8.707 -0.362 RESID 43 (N): N 125.513 125.513 127.128 -1.615 RESID 43 (N): HA 4.826 4.826 4.837 -0.011 RESID 43 (N): C 175.350 175.350 175.031 0.319 RESID 43 (N): CA 51.303 51.303 51.782 -0.479 RESID 43 (N): CB 39.051 39.051 38.721 0.329 RESID 43 (N): H 8.772 8.772 8.053 0.719 RESID 44 (G): N 115.694 115.694 111.808 3.886 RESID 44 (G): C 173.199 173.199 174.916 -1.717 RESID 44 (G): CA 46.964 46.964 46.676 0.288 RESID 44 (G): H 9.187 9.187 8.470 0.717 RESID 45 (N): N 125.520 125.520 123.644 1.876 RESID 45 (N): HA 4.991 4.991 4.914 0.077 RESID 45 (N): C 173.822 173.822 173.081 0.741 RESID 45 (N): CA 52.215 52.215 52.446 -0.231 RESID 45 (N): CB 38.700 38.700 40.264 -1.564 RESID 45 (N): H 8.854 8.854 8.339 0.515 RESID 46 (D): N 120.842 120.842 121.029 -0.187 RESID 46 (D): HA 5.185 5.185 5.217 -0.032 RESID 46 (D): C 174.705 174.705 174.363 0.342 RESID 46 (D): CA 53.658 53.658 53.006 0.652 RESID 46 (D): CB 41.025 41.025 41.586 -0.561 RESID 46 (D): H 7.921 7.921 7.597 0.324 RESID 47 (F): N 121.470 121.470 126.510 -5.040 RESID 47 (F): HA 5.161 5.161 5.270 -0.109 RESID 47 (F): C 177.125 177.125 175.628 1.497 RESID 47 (F): CA 56.591 56.591 55.802 0.789 RESID 47 (F): CB 44.035 44.035 41.557 2.478 RESID 47 (F): H 9.263 9.263 8.606 0.657 RESID 48 (T): N 116.950 116.950 116.591 0.359 RESID 48 (T): HA 4.861 4.861 4.761 0.100 RESID 48 (T): C 172.499 172.499 173.805 -1.306 RESID 48 (T): CA 62.943 62.943 61.535 1.408 RESID 48 (T): CB 70.360 70.360 69.697 0.663 RESID 48 (T): H 8.831 8.831 8.457 0.374 RESID 49 (W): N 132.266 132.266 127.693 4.573 RESID 49 (W): HA 4.955 4.955 4.981 -0.026 RESID 49 (W): C 175.842 175.842 174.644 1.198 RESID 49 (W): CA 57.286 57.286 56.129 1.157 RESID 49 (W): CB 31.894 31.894 32.158 -0.264 RESID 49 (W): H 9.914 9.914 9.566 0.348 RESID 50 (T): N 131.707 131.707 123.649 8.058 RESID 50 (T): HA 5.928 5.928 4.775 1.153 RESID 50 (T): C 173.408 173.408 173.460 -0.052 RESID 50 (T): CA 60.993 60.993 61.845 -0.852 RESID 50 (T): CB 70.957 70.957 69.883 1.074 RESID 50 (T): H 9.524 9.524 8.415 1.109 RESID 51 (Q): N 124.680 124.680 126.274 -1.594 RESID 51 (Q): HA 5.056 5.056 5.094 -0.038 RESID 51 (Q): C 175.328 175.328 174.851 0.477 RESID 51 (Q): CA 56.309 56.309 54.184 2.125 RESID 51 (Q): CB 29.046 29.046 30.616 -1.570 RESID 51 (Q): H 9.456 9.456 9.303 0.153 RESID 52 (H): N 122.268 122.268 124.357 -2.089 RESID 52 (H): HA 5.051 5.051 4.995 0.056 RESID 52 (H): C 174.819 174.819 174.202 0.617 RESID 52 (H): CA 54.039 54.039 54.773 -0.734 RESID 52 (H): CB 29.432 29.432 31.734 -2.302 RESID 52 (H): H 9.534 9.534 8.877 0.657 RESID 53 (F): N 129.837 129.837 125.829 4.008 RESID 53 (F): HA 4.584 4.584 4.957 -0.373 RESID 53 (F): CA 56.312 56.312 53.270 3.042 RESID 53 (F): CB 40.660 40.660 41.665 -1.005 RESID 53 (F): H 8.641 8.641 9.050 -0.409 RESID 54 (P): HA 4.291 4.291 4.372 -0.081 RESID 54 (P): C 177.389 177.389 176.646 0.743 RESID 54 (P): CA 63.569 63.569 63.524 0.045 RESID 54 (P): CB 30.471 30.471 30.942 -0.471 RESID 55 (G): N 113.867 113.867 113.319 0.548 RESID 55 (G): C 175.164 175.164 174.054 1.110 RESID 55 (G): CA 45.258 45.258 45.040 0.218 RESID 55 (G): H 8.926 8.926 8.526 0.400 RESID 56 (G): N 108.877 108.877 107.992 0.885 RESID 56 (G): C 174.054 174.054 172.598 1.456 RESID 56 (G): CA 44.534 44.534 44.680 -0.146 RESID 56 (G): H 8.426 8.426 7.670 0.756 RESID 57 (R): N 123.871 123.871 119.150 4.721 RESID 57 (R): HA 4.483 4.483 4.547 -0.064 RESID 57 (R): C 176.728 176.728 176.204 0.524 RESID 57 (R): CA 56.217 56.217 56.059 0.158 RESID 57 (R): CB 31.388 31.388 30.698 0.690 RESID 57 (R): H 8.474 8.474 8.539 -0.065 RESID 58 (T): N 122.156 122.156 117.573 4.583 RESID 58 (T): HA 5.299 5.299 4.674 0.625 RESID 58 (T): C 174.092 174.092 174.612 -0.520 RESID 58 (T): CA 62.125 62.125 61.102 1.023 RESID 58 (T): CB 70.339 70.339 70.281 0.058 RESID 58 (T): H 8.818 8.818 8.444 0.374 RESID 59 (T): N 127.287 127.287 122.118 5.169 RESID 59 (T): HA 4.505 4.505 4.676 -0.171 RESID 59 (T): C 172.626 172.626 172.956 -0.330 RESID 59 (T): CA 62.163 62.163 61.738 0.425 RESID 59 (T): CB 70.565 70.565 71.620 -1.054 RESID 59 (T): H 9.281 9.281 8.772 0.509 RESID 60 (T): N 123.658 123.658 122.248 1.410 RESID 60 (T): HA 5.105 5.105 5.110 -0.005 RESID 60 (T): C 172.453 172.453 173.537 -1.084 RESID 60 (T): CA 61.277 61.277 61.690 -0.413 RESID 60 (T): CB 70.432 70.432 71.267 -0.835 RESID 60 (T): H 8.952 8.952 8.517 0.435 RESID 61 (N): N 124.292 124.292 125.928 -1.636 RESID 61 (N): HA 5.384 5.384 5.109 0.275 RESID 61 (N): C 173.609 173.609 173.843 -0.234 RESID 61 (N): CA 52.190 52.190 52.909 -0.719 RESID 61 (N): CB 43.987 43.987 42.986 1.001 RESID 61 (N): H 8.848 8.848 9.132 -0.284 RESID 62 (S): N 118.046 118.046 116.582 1.464 RESID 62 (S): HA 5.659 5.659 5.144 0.515 RESID 62 (S): C 172.545 172.545 173.316 -0.771 RESID 62 (S): CA 56.974 56.974 57.363 -0.389 RESID 62 (S): CB 64.719 64.719 64.650 0.069 RESID 62 (S): H 8.986 8.986 8.772 0.214 RESID 63 (F): N 118.769 118.769 121.451 -2.682 RESID 63 (F): HA 5.016 5.016 5.047 -0.031 RESID 63 (F): C 172.500 172.500 173.895 -1.395 RESID 63 (F): CA 55.793 55.793 56.349 -0.556 RESID 63 (F): CB 39.459 39.459 41.117 -1.658 RESID 63 (F): H 8.514 8.514 8.174 0.340 RESID 64 (T): N 120.318 120.318 118.847 1.471 RESID 64 (T): HA 5.617 5.617 5.007 0.610 RESID 64 (T): C 175.240 175.240 174.679 0.561 RESID 64 (T): CA 60.409 60.409 61.449 -1.040 RESID 64 (T): CB 71.213 71.213 70.035 1.178 RESID 64 (T): H 9.743 9.743 8.611 1.132 RESID 65 (I): N 127.640 127.640 127.499 0.141 RESID 65 (I): HA 4.089 4.089 3.851 0.238 RESID 65 (I): C 176.477 176.477 177.396 -0.919 RESID 65 (I): CA 59.299 59.299 61.752 -2.453 RESID 65 (I): CB 35.445 35.445 36.350 -0.905 RESID 65 (I): H 8.961 8.961 8.863 0.098 RESID 66 (D): N 117.361 117.361 124.512 -7.151 RESID 66 (D): HA 4.080 4.080 4.221 -0.141 RESID 66 (D): C 174.730 174.730 174.283 0.447 RESID 66 (D): CA 57.150 57.150 55.907 1.243 RESID 66 (D): CB 38.442 38.442 40.503 -2.061 RESID 66 (D): H 9.264 9.264 9.315 -0.051 RESID 67 (K): N 121.171 121.171 118.388 2.783 RESID 67 (K): HA 4.805 4.805 4.585 0.221 RESID 67 (K): C 175.115 175.115 175.454 -0.339 RESID 67 (K): CA 53.900 53.900 54.639 -0.739 RESID 67 (K): CB 34.256 34.256 35.489 -1.233 RESID 67 (K): H 8.185 8.185 7.752 0.433 RESID 68 (E): N 130.373 130.373 123.189 7.184 RESID 68 (E): HA 4.194 4.194 4.314 -0.120 RESID 68 (E): C 175.449 175.449 175.684 -0.235 RESID 68 (E): CA 58.343 58.343 56.886 1.457 RESID 68 (E): H 8.879 8.879 8.705 0.174 RESID 69 (A): N 130.113 130.113 127.837 2.276 RESID 69 (A): HA 4.924 4.924 4.692 0.232 RESID 69 (A): C 175.797 175.797 175.312 0.485 RESID 69 (A): CA 50.151 50.151 50.673 -0.522 RESID 69 (A): CB 22.239 22.239 22.578 -0.339 RESID 69 (A): H 8.864 8.864 8.608 0.256 RESID 70 (D): N 120.889 120.889 124.575 -3.686 RESID 70 (D): HA 4.852 4.852 4.496 0.356 RESID 70 (D): C 175.541 175.541 175.394 0.147 RESID 70 (D): CA 54.211 54.211 54.720 -0.509 RESID 70 (D): CB 41.052 41.052 41.108 -0.057 RESID 70 (D): H 8.319 8.319 8.668 -0.349 RESID 71 (M): N 125.005 125.005 123.292 1.713 RESID 71 (M): HA 4.743 4.743 4.642 0.101 RESID 71 (M): C 174.047 174.047 173.652 0.395 RESID 71 (M): CA 54.265 54.265 53.844 0.421 RESID 71 (M): CB 39.844 39.844 37.020 2.825 RESID 71 (M): H 8.796 8.796 8.470 0.326 RESID 72 (E): N 118.909 118.909 120.231 -1.322 RESID 72 (E): HA 5.613 5.613 5.397 0.216 RESID 72 (E): C 176.109 176.109 175.259 0.850 RESID 72 (E): CA 53.790 53.790 54.424 -0.634 RESID 72 (E): CB 33.986 33.986 33.483 0.503 RESID 72 (E): H 9.225 9.225 8.166 1.059 RESID 73 (T): N 109.667 109.667 116.827 -7.160 RESID 73 (T): HA 4.538 4.538 4.715 -0.177 RESID 73 (T): C 176.660 176.660 175.805 0.855 RESID 73 (T): CA 59.666 59.666 60.349 -0.683 RESID 73 (T): CB 69.710 69.710 70.340 -0.630 RESID 73 (T): H 8.904 8.904 8.704 0.200 RESID 74 (M): N 117.519 117.519 119.243 -1.724 RESID 74 (M): HA 4.776 4.776 4.348 0.428 RESID 74 (M): C 176.641 176.641 176.898 -0.257 RESID 74 (M): CA 58.631 58.631 57.652 0.979 RESID 74 (M): H 8.206 8.206 8.471 -0.265 RESID 75 (G): N 103.810 103.810 103.691 0.119 RESID 75 (G): C 173.956 173.956 174.976 -1.020 RESID 75 (G): CA 43.728 43.728 44.585 -0.857 RESID 75 (G): H 8.067 8.067 7.514 0.553 RESID 76 (G): N 108.498 108.498 108.907 -0.409 RESID 76 (G): C 173.267 173.267 174.354 -1.087 RESID 76 (G): CA 44.563 44.563 44.775 -0.212 RESID 76 (G): H 7.702 7.702 7.519 0.183 RESID 77 (R): N 121.161 121.161 120.583 0.578 RESID 77 (R): HA 4.348 4.348 4.484 -0.136 RESID 77 (R): C 176.083 176.083 175.339 0.744 RESID 77 (R): CA 55.350 55.350 55.129 0.221 RESID 77 (R): CB 30.904 30.904 31.657 -0.753 RESID 77 (R): H 7.328 7.328 7.794 -0.466 RESID 78 (K): N 126.790 126.790 125.096 1.694 RESID 78 (K): HA 5.147 5.147 4.743 0.404 RESID 78 (K): C 176.961 176.961 176.173 0.788 RESID 78 (K): CA 55.487 55.487 56.061 -0.574 RESID 78 (K): CB 32.769 32.769 33.231 -0.462 RESID 78 (K): H 8.771 8.771 8.682 0.089 RESID 79 (F): N 119.480 119.480 121.273 -1.793 RESID 79 (F): HA 4.898 4.898 4.909 -0.011 RESID 79 (F): C 171.587 171.587 172.610 -1.023 RESID 79 (F): CA 55.817 55.817 56.718 -0.901 RESID 79 (F): CB 40.702 40.702 41.760 -1.058 RESID 79 (F): H 8.794 8.794 8.518 0.276 RESID 80 (K): N 119.760 119.760 119.117 0.643 RESID 80 (K): HA 5.460 5.460 5.121 0.339 RESID 80 (K): C 176.538 176.538 174.456 2.082 RESID 80 (K): CA 53.988 53.988 55.106 -1.118 RESID 80 (K): CB 35.754 35.754 36.546 -0.792 RESID 80 (K): H 8.414 8.414 8.458 -0.044 RESID 81 (A): N 121.171 121.171 123.610 -2.439 RESID 81 (A): HA 4.738 4.738 4.608 0.130 RESID 81 (A): C 175.290 175.290 175.169 0.121 RESID 81 (A): CA 51.262 51.262 51.536 -0.274 RESID 81 (A): CB 22.568 22.568 21.752 0.816 RESID 81 (A): H 8.525 8.525 8.835 -0.310 RESID 82 (T): N 117.970 117.970 116.380 1.590 RESID 82 (T): HA 4.292 4.292 4.904 -0.612 RESID 82 (T): C 172.556 172.556 174.261 -1.705 RESID 82 (T): CA 61.640 61.640 61.827 -0.187 RESID 82 (T): CB 68.485 68.485 69.410 -0.925 RESID 82 (T): H 8.448 8.448 8.408 0.040 RESID 83 (V): N 131.564 131.564 124.708 6.856 RESID 83 (V): HA 3.784 3.784 4.749 -0.965 RESID 83 (V): C 174.167 174.167 174.226 -0.059 RESID 83 (V): CA 62.059 62.059 60.710 1.349 RESID 83 (V): CB 31.076 31.076 34.509 -3.433 RESID 83 (V): H 9.722 9.722 7.957 1.765 RESID 84 (K): N 125.930 125.930 122.837 3.093 RESID 84 (K): HA 4.851 4.851 4.789 0.062 RESID 84 (K): C 175.025 175.025 174.447 0.578 RESID 84 (K): CA 54.213 54.213 54.215 -0.002 RESID 84 (K): CB 35.076 35.076 36.226 -1.150 RESID 84 (K): H 8.541 8.541 9.076 -0.535 RESID 85 (M): N 119.366 119.366 120.469 -1.103 RESID 85 (M): HA 5.517 5.517 5.280 0.237 RESID 85 (M): C 175.698 175.698 175.559 0.139 RESID 85 (M): CA 54.256 54.256 54.466 -0.210 RESID 85 (M): CB 35.406 35.406 35.967 -0.561 RESID 85 (M): H 8.992 8.992 8.639 0.353 RESID 86 (E): N 125.741 125.741 125.302 0.439 RESID 86 (E): HA 4.654 4.654 4.524 0.130 RESID 86 (E): C 177.223 177.223 176.635 0.588 RESID 86 (E): CA 54.213 54.213 55.608 -1.395 RESID 86 (E): CB 31.578 31.578 29.385 2.193 RESID 86 (E): H 9.063 9.063 8.966 0.097 RESID 87 (G): N 117.720 117.720 112.890 4.830 RESID 87 (G): C 175.275 175.275 175.269 0.006 RESID 87 (G): CA 46.902 46.902 45.010 1.892 RESID 87 (G): H 9.300 9.300 8.709 0.591 RESID 88 (G): N 109.070 109.070 105.722 3.348 RESID 88 (G): C 172.863 172.863 173.727 -0.864 RESID 88 (G): CA 44.853 44.853 44.992 -0.139 RESID 88 (G): H 8.739 8.739 8.356 0.383 RESID 89 (K): N 120.150 120.150 118.539 1.611 RESID 89 (K): HA 5.113 5.113 5.192 -0.079 RESID 89 (K): C 175.487 175.487 175.438 0.049 RESID 89 (K): CA 54.363 54.363 54.668 -0.305 RESID 89 (K): CB 33.753 33.753 34.947 -1.194 RESID 89 (K): H 7.853 7.853 7.715 0.138 RESID 90 (I): N 124.537 124.537 126.306 -1.769 RESID 90 (I): HA 4.489 4.489 4.391 0.098 RESID 90 (I): C 175.679 175.679 174.935 0.744 RESID 90 (I): CA 60.930 60.930 61.328 -0.398 RESID 90 (I): CB 38.367 38.367 37.244 1.123 RESID 90 (I): H 9.081 9.081 8.463 0.618 RESID 91 (V): N 124.871 124.871 129.155 -4.284 RESID 91 (V): HA 4.591 4.591 5.102 -0.511 RESID 91 (V): C 173.890 173.890 173.236 0.654 RESID 91 (V): CA 60.743 60.743 59.119 1.624 RESID 91 (V): CB 35.279 35.279 36.027 -0.748 RESID 91 (V): H 8.786 8.786 8.911 -0.125 RESID 92 (A): N 129.590 129.590 130.901 -1.311 RESID 92 (A): HA 4.563 4.563 4.777 -0.214 RESID 92 (A): C 173.855 173.855 175.143 -1.288 RESID 92 (A): CA 49.864 49.864 49.609 0.255 RESID 92 (A): CB 21.948 21.948 21.891 0.057 RESID 92 (A): H 9.228 9.228 8.985 0.243 RESID 93 (D): N 121.654 121.654 122.967 -1.313 RESID 93 (D): HA 5.342 5.342 4.759 0.583 RESID 93 (D): C 173.521 173.521 174.584 -1.063 RESID 93 (D): CA 53.658 53.658 53.984 -0.326 RESID 93 (D): CB 44.462 44.462 42.332 2.130 RESID 93 (D): H 8.326 8.326 7.751 0.575 RESID 94 (F): N 122.296 122.296 123.266 -0.970 RESID 94 (F): HA 5.024 5.024 4.843 0.181 RESID 94 (F): CA 53.952 53.952 55.475 -1.523 RESID 94 (F): CB 38.958 38.958 42.601 -3.643 RESID 94 (F): H 8.776 8.776 7.873 0.903 RESID 95 (P): HA 4.396 4.396 4.569 -0.173 RESID 95 (P): C 177.375 177.375 176.942 0.433 RESID 95 (P): CA 64.386 64.386 63.769 0.617 RESID 95 (P): CB 30.432 30.432 31.403 -0.971 RESID 96 (N): N 120.924 120.924 119.806 1.118 RESID 96 (N): HA 4.619 4.619 4.381 0.238 RESID 96 (N): C 174.189 174.189 173.295 0.894 RESID 96 (N): CA 53.442 53.442 54.432 -0.990 RESID 96 (N): CB 38.069 38.069 37.340 0.729 RESID 96 (N): H 9.183 9.183 9.072 0.111 RESID 97 (Y): N 120.943 120.943 119.028 1.915 RESID 97 (Y): HA 4.804 4.804 5.654 -0.850 RESID 97 (Y): C 172.713 172.713 173.531 -0.818 RESID 97 (Y): CA 59.314 59.314 56.990 2.324 RESID 97 (Y): CB 40.512 40.512 41.394 -0.882 RESID 97 (Y): H 8.066 8.066 7.500 0.566 RESID 98 (H): N 128.370 128.370 127.846 0.524 RESID 98 (H): HA 5.466 5.466 5.186 0.280 RESID 98 (H): C 172.821 172.821 173.324 -0.503 RESID 98 (H): CA 54.311 54.311 54.907 -0.597 RESID 98 (H): CB 31.053 31.053 32.675 -1.621 RESID 98 (H): H 8.786 8.786 8.779 0.007 RESID 99 (H): N 130.146 130.146 130.074 0.072 RESID 99 (H): HA 5.689 5.689 5.704 -0.015 RESID 99 (H): C 173.405 173.405 174.061 -0.656 RESID 99 (H): CA 55.101 55.101 54.024 1.077 RESID 99 (H): CB 34.888 34.888 32.221 2.667 RESID 99 (H): H 8.963 8.963 8.316 0.647 RESID 100 (T): N 117.843 117.843 119.977 -2.134 RESID 100 (T): HA 5.597 5.597 5.274 0.323 RESID 100 (T): C 172.563 172.563 172.663 -0.100 RESID 100 (T): CA 57.863 57.863 59.928 -2.065 RESID 100 (T): CB 71.830 71.830 71.257 0.573 RESID 100 (T): H 8.871 8.871 8.830 0.041 RESID 101 (A): N 121.591 121.591 127.511 -5.920 RESID 101 (A): HA 5.318 5.318 4.997 0.321 RESID 101 (A): C 175.540 175.540 175.534 0.006 RESID 101 (A): CA 50.320 50.320 50.238 0.082 RESID 101 (A): CB 22.819 22.819 21.439 1.380 RESID 101 (A): H 8.825 8.825 9.015 -0.190 RESID 102 (E): N 118.491 118.491 121.096 -2.605 RESID 102 (E): HA 5.194 5.194 5.038 0.156 RESID 102 (E): C 172.497 172.497 174.444 -1.947 RESID 102 (E): CA 53.879 53.879 54.617 -0.738 RESID 102 (E): H 8.785 8.785 8.094 0.691 RESID 103 (I): N 121.813 121.813 120.564 1.249 RESID 103 (I): HA 5.129 5.129 5.165 -0.036 RESID 103 (I): C 177.119 177.119 175.668 1.451 RESID 103 (I): CA 56.631 56.631 59.547 -2.917 RESID 103 (I): CB 34.564 34.564 37.992 -3.428 RESID 103 (I): H 8.442 8.442 8.601 -0.159 RESID 104 (S): N 122.295 122.295 123.381 -1.086 RESID 104 (S): HA 4.783 4.783 4.607 0.176 RESID 104 (S): CA 55.521 55.521 57.955 -2.434 RESID 104 (S): CB 63.426 63.426 64.208 -0.782 RESID 104 (S): H 9.119 9.119 8.567 0.552 RESID 105 (G): C 175.730 175.730 174.758 0.972 RESID 105 (G): CA 46.925 46.925 44.730 2.195 RESID 106 (G): N 105.123 105.123 105.813 -0.690 RESID 106 (G): C 173.229 173.229 172.992 0.237 RESID 106 (G): CA 44.771 44.771 45.209 -0.438 RESID 106 (G): H 8.476 8.476 8.448 0.028 RESID 107 (K): N 119.187 119.187 117.740 1.447 RESID 107 (K): HA 4.856 4.856 4.688 0.168 RESID 107 (K): C 174.072 174.072 174.135 -0.063 RESID 107 (K): CA 54.240 54.240 54.807 -0.567 RESID 107 (K): CB 34.508 34.508 36.247 -1.739 RESID 107 (K): H 7.639 7.639 7.458 0.181 RESID 108 (L): N 122.725 122.725 125.216 -2.491 RESID 108 (L): HA 4.793 4.793 5.091 -0.298 RESID 108 (L): C 174.906 174.906 174.607 0.299 RESID 108 (L): CA 54.275 54.275 53.507 0.768 RESID 108 (L): CB 42.801 42.801 42.874 -0.073 RESID 108 (L): H 8.481 8.481 8.777 -0.296 RESID 109 (V): N 130.844 130.844 128.344 2.500 RESID 109 (V): HA 4.953 4.953 5.044 -0.091 RESID 109 (V): C 176.004 176.004 174.156 1.848 RESID 109 (V): CA 61.541 61.541 59.769 1.772 RESID 109 (V): CB 32.721 32.721 34.203 -1.482 RESID 109 (V): H 9.391 9.391 8.327 1.064 RESID 110 (E): N 130.618 130.618 130.016 0.602 RESID 110 (E): HA 5.393 5.393 5.172 0.221 RESID 110 (E): C 175.537 175.537 175.490 0.047 RESID 110 (E): CA 53.476 53.476 55.148 -1.672 RESID 110 (E): H 9.386 9.386 8.776 0.610 RESID 111 (I): N 126.952 126.952 127.045 -0.093 RESID 111 (I): HA 4.910 4.910 4.671 0.239 RESID 111 (I): C 175.156 175.156 174.794 0.362 RESID 111 (I): CA 59.562 59.562 60.140 -0.578 RESID 111 (I): CB 39.029 39.029 40.114 -1.085 RESID 111 (I): H 8.912 8.912 8.971 -0.059 RESID 112 (S): N 125.389 125.389 124.993 0.396 RESID 112 (S): HA 5.524 5.524 5.429 0.095 RESID 112 (S): C 172.120 172.120 173.788 -1.668 RESID 112 (S): CA 55.756 55.756 55.990 -0.234 RESID 112 (S): CB 64.025 64.025 63.997 0.028 RESID 112 (S): H 9.495 9.495 9.037 0.458 RESID 113 (T): N 119.329 119.329 123.732 -4.403 RESID 113 (T): HA 5.633 5.633 5.338 0.295 RESID 113 (T): C 174.911 174.911 174.265 0.646 RESID 113 (T): CA 60.362 60.362 61.224 -0.862 RESID 113 (T): CB 70.377 70.377 69.919 0.458 RESID 113 (T): H 9.274 9.274 8.991 0.283 RESID 114 (S): N 121.027 121.027 122.619 -1.592 RESID 114 (S): HA 4.479 4.479 5.378 -0.899 RESID 114 (S): C 174.507 174.507 174.196 0.311 RESID 114 (S): CA 57.423 57.423 57.532 -0.109 RESID 114 (S): CB 64.798 64.798 64.638 0.160 RESID 114 (S): H 8.657 8.657 8.859 -0.202 RESID 115 (S): N 122.405 122.405 120.180 2.225 RESID 115 (S): HA 4.092 4.092 4.153 -0.061 RESID 115 (S): C 174.387 174.387 174.509 -0.122 RESID 115 (S): CA 58.417 58.417 59.554 -1.137 RESID 115 (S): CB 61.860 61.860 61.813 0.047 RESID 115 (S): H 9.265 9.265 8.995 0.270 RESID 116 (G): N 103.741 103.741 104.874 -1.133 RESID 116 (G): C 173.618 173.618 174.126 -0.508 RESID 116 (G): CA 44.584 44.584 44.705 -0.121 RESID 116 (G): H 8.730 8.730 8.309 0.421 RESID 117 (V): N 123.819 123.819 125.004 -1.185 RESID 117 (V): HA 4.242 4.242 3.959 0.283 RESID 117 (V): C 173.712 173.712 175.545 -1.833 RESID 117 (V): CA 61.946 61.946 63.290 -1.344 RESID 117 (V): CB 32.244 32.244 32.001 0.243 RESID 117 (V): H 8.177 8.177 7.667 0.510 RESID 118 (V): N 127.074 127.074 128.646 -1.572 RESID 118 (V): HA 4.519 4.519 4.192 0.327 RESID 118 (V): C 174.793 174.793 174.860 -0.067 RESID 118 (V): CA 61.227 61.227 61.881 -0.654 RESID 118 (V): CB 32.503 32.503 31.456 1.047 RESID 118 (V): H 8.441 8.441 8.448 -0.007 RESID 119 (Y): N 131.178 131.178 131.065 0.113 RESID 119 (Y): HA 5.095 5.095 4.700 0.395 RESID 119 (Y): C 173.029 173.029 173.985 -0.956 RESID 119 (Y): CA 54.862 54.862 56.371 -1.509 RESID 119 (Y): CB 40.213 40.213 38.980 1.233 RESID 119 (Y): H 9.315 9.315 9.101 0.214 RESID 120 (K): N 126.654 126.654 129.256 -2.602 RESID 120 (K): HA 4.922 4.922 5.017 -0.095 RESID 120 (K): C 173.813 173.813 174.743 -0.930 RESID 120 (K): CA 53.685 53.685 54.516 -0.831 RESID 120 (K): CB 36.014 36.014 34.705 1.309 RESID 120 (K): H 7.342 7.342 7.820 -0.478 RESID 121 (R): N 124.124 124.124 124.234 -0.110 RESID 121 (R): HA 4.798 4.798 5.058 -0.260 RESID 121 (R): C 174.874 174.874 174.872 0.002 RESID 121 (R): CB 34.257 34.257 32.370 1.887 RESID 121 (R): H 9.087 9.087 8.888 0.199 RESID 122 (T): N 122.859 122.859 123.310 -0.451 RESID 122 (T): HA 5.224 5.224 5.199 0.025 RESID 122 (T): C 174.321 174.321 173.987 0.334 RESID 122 (T): CA 62.177 62.177 61.976 0.201 RESID 122 (T): CB 69.459 69.459 69.835 -0.376 RESID 122 (T): H 9.358 9.358 9.356 0.002 RESID 123 (S): N 123.389 123.389 123.243 0.146 RESID 123 (S): HA 5.196 5.196 5.490 -0.294 RESID 123 (S): C 172.464 172.464 173.670 -1.206 RESID 123 (S): CA 57.571 57.571 56.800 0.771 RESID 123 (S): CB 65.697 65.697 66.108 -0.411 RESID 123 (S): H 9.749 9.749 9.359 0.390 RESID 124 (K): N 125.058 125.058 123.010 2.048 RESID 124 (K): HA 4.681 4.681 4.506 0.175 RESID 124 (K): C 175.141 175.141 175.811 -0.670 RESID 124 (K): CA 54.444 54.444 55.747 -1.303 RESID 124 (K): CB 33.492 33.492 33.685 -0.193 RESID 124 (K): H 8.808 8.808 8.481 0.327 RESID 125 (K): N 126.114 126.114 123.344 2.770 RESID 125 (K): HA 4.367 4.367 4.889 -0.522 RESID 125 (K): C 176.828 176.828 175.507 1.321 RESID 125 (K): CA 56.752 56.752 55.278 1.474 RESID 125 (K): CB 32.912 32.912 32.833 0.079 RESID 125 (K): H 9.215 9.215 8.564 0.651 RESID 126 (I): N 125.207 125.207 124.556 0.651 RESID 126 (I): HA 4.302 4.302 4.542 -0.240 RESID 126 (I): C 175.240 175.240 173.630 1.610 RESID 126 (I): CA 60.067 60.067 59.830 0.237 RESID 126 (I): CB 38.611 38.611 41.928 -3.317 RESID 126 (I): H 8.777 8.777 8.686 0.091 N HA C CA CB H RESID 3 (T): 1.388 -0.396 -0.783 -0.524 0.253 -0.326 RESID 4 (G): 1.838 ----- -2.515 -0.161 ----- 0.682 RESID 5 (K): -0.148 0.009 -0.410 0.032 -0.159 -0.061 RESID 6 (Y): -0.227 -0.239 -0.887 -0.986 -0.871 0.723 RESID 7 (E): 1.377 -0.241 -0.756 0.353 -0.995 0.853 RESID 8 (F): 4.408 0.279 -1.800 -0.264 1.000 -0.845 RESID 9 (E): 2.575 0.146 -0.589 0.158 0.314 0.984 RESID 10 (S): -3.771 -0.452 -0.754 -0.232 -1.419 -0.176 RESID 11 (D): -4.416 -0.076 -0.223 -1.737 ----- 0.017 RESID 12 (E): -4.210 0.097 -0.772 ----- 0.532 -0.340 RESID 13 (N): -0.303 0.241 0.294 -0.879 -0.018 0.141 RESID 14 (Y): -3.071 -0.489 -0.257 0.499 0.389 0.011 RESID 15 (D): -2.644 -0.314 0.036 -1.123 0.543 -0.620 RESID 16 (D): -2.081 -0.052 0.140 -0.931 -0.659 -0.239 RESID 17 (F): -0.601 -0.093 -0.143 0.597 0.711 -0.104 RESID 18 (V): -6.908 0.188 0.733 -1.698 -1.663 0.210 RESID 19 (K): 0.973 0.017 0.747 0.033 0.038 -1.010 RESID 20 (K): 1.092 -0.058 0.374 -1.045 -1.793 0.356 RESID 21 (I): -2.435 0.176 0.053 -0.033 -1.083 0.024 RESID 22 (G): -0.805 ----- 0.162 0.308 ----- -0.090 RESID 23 (L): -1.574 -0.233 ----- -0.250 -0.603 -0.621 RESID 24 (P): ----- 0.051 0.470 -0.547 -0.371 ----- RESID 25 (A): -3.856 -0.071 -0.161 -0.157 -0.397 0.075 RESID 26 (D): -1.501 -0.031 0.691 -1.561 -2.652 0.214 RESID 27 (K): 3.972 -0.127 -1.235 0.860 -0.996 -0.095 RESID 28 (I): -2.439 -0.194 2.526 -0.502 -0.991 -0.497 RESID 29 (E): -0.143 0.166 0.120 -0.624 -1.351 -0.457 RESID 30 (M): -0.763 -0.174 1.071 1.598 0.070 0.113 RESID 31 (G): -2.320 ----- -0.213 0.931 ----- -0.285 RESID 32 (R): 1.970 -2.164 0.290 2.219 -3.029 -0.421 RESID 33 (N): 9.648 0.010 -0.703 -0.702 0.434 0.456 RESID 34 (C): -1.943 -0.585 0.630 -1.388 -2.526 -0.739 RESID 35 (K): 6.044 -0.133 -0.164 -0.514 -1.732 0.025 RESID 36 (I): 0.082 -0.693 1.133 4.005 2.047 -0.470 RESID 37 (V): 1.842 0.037 -0.909 0.290 1.208 -0.416 RESID 38 (T): 2.299 0.070 0.016 0.070 1.069 -0.057 RESID 39 (E): -2.140 0.551 -0.481 -1.494 1.663 1.098 RESID 40 (V): -1.309 -0.416 0.756 -0.449 0.179 0.496 RESID 41 (V): 0.112 -0.245 -0.564 1.826 -1.095 0.778 RESID 42 (Q): 3.706 0.512 -0.551 -2.872 0.590 -0.362 RESID 43 (N): -1.615 -0.011 0.319 -0.479 0.329 0.719 RESID 44 (G): 3.886 ----- -1.717 0.288 ----- 0.717 RESID 45 (N): 1.876 0.077 0.741 -0.231 -1.564 0.515 RESID 46 (D): -0.187 -0.032 0.342 0.652 -0.561 0.324 RESID 47 (F): -5.040 -0.109 1.497 0.789 2.478 0.657 RESID 48 (T): 0.359 0.100 -1.306 1.408 0.663 0.374 RESID 49 (W): 4.573 -0.026 1.198 1.157 -0.264 0.348 RESID 50 (T): 8.058 1.153 -0.052 -0.852 1.074 1.109 RESID 51 (Q): -1.594 -0.038 0.477 2.125 -1.570 0.153 RESID 52 (H): -2.089 0.056 0.617 -0.734 -2.302 0.657 RESID 53 (F): 4.008 -0.373 ----- 3.042 -1.005 -0.409 RESID 54 (P): ----- -0.081 0.743 0.045 -0.471 ----- RESID 55 (G): 0.548 ----- 1.110 0.218 ----- 0.400 RESID 56 (G): 0.885 ----- 1.456 -0.146 ----- 0.756 RESID 57 (R): 4.721 -0.064 0.524 0.158 0.690 -0.065 RESID 58 (T): 4.583 0.625 -0.520 1.023 0.058 0.374 RESID 59 (T): 5.169 -0.171 -0.330 0.425 -1.054 0.509 RESID 60 (T): 1.410 -0.005 -1.084 -0.413 -0.835 0.435 RESID 61 (N): -1.636 0.275 -0.234 -0.719 1.001 -0.284 RESID 62 (S): 1.464 0.515 -0.771 -0.389 0.069 0.214 RESID 63 (F): -2.682 -0.031 -1.395 -0.556 -1.658 0.340 RESID 64 (T): 1.471 0.610 0.561 -1.040 1.178 1.132 RESID 65 (I): 0.141 0.238 -0.919 -2.453 -0.905 0.098 RESID 66 (D): -7.151 -0.141 0.447 1.243 -2.061 -0.051 RESID 67 (K): 2.783 0.221 -0.339 -0.739 -1.233 0.433 RESID 68 (E): 7.184 -0.120 -0.235 1.457 ----- 0.174 RESID 69 (A): 2.276 0.232 0.485 -0.522 -0.339 0.256 RESID 70 (D): -3.686 0.356 0.147 -0.509 -0.057 -0.349 RESID 71 (M): 1.713 0.101 0.395 0.421 2.825 0.326 RESID 72 (E): -1.322 0.216 0.850 -0.634 0.503 1.059 RESID 73 (T): -7.160 -0.177 0.855 -0.683 -0.630 0.200 RESID 74 (M): -1.724 0.428 -0.257 0.979 ----- -0.265 RESID 75 (G): 0.119 ----- -1.020 -0.857 ----- 0.553 RESID 76 (G): -0.409 ----- -1.087 -0.212 ----- 0.183 RESID 77 (R): 0.578 -0.136 0.744 0.221 -0.753 -0.466 RESID 78 (K): 1.694 0.404 0.788 -0.574 -0.462 0.089 RESID 79 (F): -1.793 -0.011 -1.023 -0.901 -1.058 0.276 RESID 80 (K): 0.643 0.339 2.082 -1.118 -0.792 -0.044 RESID 81 (A): -2.439 0.130 0.121 -0.274 0.816 -0.310 RESID 82 (T): 1.590 -0.612 -1.705 -0.187 -0.925 0.040 RESID 83 (V): 6.856 -0.965 -0.059 1.349 -3.433 1.765 RESID 84 (K): 3.093 0.062 0.578 -0.002 -1.150 -0.535 RESID 85 (M): -1.103 0.237 0.139 -0.210 -0.561 0.353 RESID 86 (E): 0.439 0.130 0.588 -1.395 2.193 0.097 RESID 87 (G): 4.830 ----- 0.006 1.892 ----- 0.591 RESID 88 (G): 3.348 ----- -0.864 -0.139 ----- 0.383 RESID 89 (K): 1.611 -0.079 0.049 -0.305 -1.194 0.138 RESID 90 (I): -1.769 0.098 0.744 -0.398 1.123 0.618 RESID 91 (V): -4.284 -0.511 0.654 1.624 -0.748 -0.125 RESID 92 (A): -1.311 -0.214 -1.288 0.255 0.057 0.243 RESID 93 (D): -1.313 0.583 -1.063 -0.326 2.130 0.575 RESID 94 (F): -0.970 0.181 ----- -1.523 -3.643 0.903 RESID 95 (P): ----- -0.173 0.433 0.617 -0.971 ----- RESID 96 (N): 1.118 0.238 0.894 -0.990 0.729 0.111 RESID 97 (Y): 1.915 -0.850 -0.818 2.324 -0.882 0.566 RESID 98 (H): 0.524 0.280 -0.503 -0.597 -1.621 0.007 RESID 99 (H): 0.072 -0.015 -0.656 1.077 2.667 0.647 RESID 100 (T): -2.134 0.323 -0.100 -2.065 0.573 0.041 RESID 101 (A): -5.920 0.321 0.006 0.082 1.380 -0.190 RESID 102 (E): -2.605 0.156 -1.947 -0.738 ----- 0.691 RESID 103 (I): 1.249 -0.036 1.451 -2.917 -3.428 -0.159 RESID 104 (S): -1.086 0.176 ----- -2.434 -0.782 0.552 RESID 105 (G): ----- ----- 0.972 2.195 ----- ----- RESID 106 (G): -0.690 ----- 0.237 -0.438 ----- 0.028 RESID 107 (K): 1.447 0.168 -0.063 -0.567 -1.739 0.181 RESID 108 (L): -2.491 -0.298 0.299 0.768 -0.073 -0.296 RESID 109 (V): 2.500 -0.091 1.848 1.772 -1.482 1.064 RESID 110 (E): 0.602 0.221 0.047 -1.672 ----- 0.610 RESID 111 (I): -0.093 0.239 0.362 -0.578 -1.085 -0.059 RESID 112 (S): 0.396 0.095 -1.668 -0.234 0.028 0.458 RESID 113 (T): -4.403 0.295 0.646 -0.862 0.458 0.283 RESID 114 (S): -1.592 -0.899 0.311 -0.109 0.160 -0.202 RESID 115 (S): 2.225 -0.061 -0.122 -1.137 0.047 0.270 RESID 116 (G): -1.133 ----- -0.508 -0.121 ----- 0.421 RESID 117 (V): -1.185 0.283 -1.833 -1.344 0.243 0.510 RESID 118 (V): -1.572 0.327 -0.067 -0.654 1.047 -0.007 RESID 119 (Y): 0.113 0.395 -0.956 -1.509 1.233 0.214 RESID 120 (K): -2.602 -0.095 -0.930 -0.831 1.309 -0.478 RESID 121 (R): -0.110 -0.260 0.002 ----- 1.887 0.199 RESID 122 (T): -0.451 0.025 0.334 0.201 -0.376 0.002 RESID 123 (S): 0.146 -0.294 -1.206 0.771 -0.411 0.390 RESID 124 (K): 2.048 0.175 -0.670 -1.303 -0.193 0.327 RESID 125 (K): 2.770 -0.522 1.321 1.474 0.079 0.651 RESID 126 (I): 0.651 -0.240 1.610 0.237 -3.317 0.091 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 121 Average Difference: -0.075 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 138 Average Difference: -0.020 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 121 Average Difference: 0.023 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 123 Average Difference: 0.110 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 107 Average Difference: 0.281 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 121 Average Difference: -0.192 +/- 0.470 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 118.190 -3.769 RESID 2 (F): HA 4.205 4.205 4.803 -0.598 RESID 2 (F): C 177.675 177.675 176.610 1.065 RESID 2 (F): CA 59.748 59.748 57.696 2.052 RESID 2 (F): CB 41.014 41.014 40.434 0.580 RESID 2 (F): H 9.501 9.501 8.300 1.201 RESID 3 (T): N 118.304 118.304 115.658 2.646 RESID 3 (T): HA 4.021 4.021 4.454 -0.433 RESID 3 (T): C 173.811 173.811 175.083 -1.272 RESID 3 (T): CA 63.646 63.646 64.286 -0.640 RESID 3 (T): CB 69.230 69.230 69.081 0.149 RESID 3 (T): H 7.721 7.721 8.107 -0.386 RESID 4 (G): N 113.320 113.320 112.840 0.480 RESID 4 (G): C 169.382 169.382 172.057 -2.675 RESID 4 (G): CA 44.343 44.343 44.647 -0.304 RESID 4 (G): H 8.881 8.881 8.528 0.353 RESID 5 (K): N 120.330 120.330 120.286 0.044 RESID 5 (K): HA 5.255 5.255 5.089 0.166 RESID 5 (K): C 174.306 174.306 174.775 -0.469 RESID 5 (K): CA 54.232 54.232 54.665 -0.433 RESID 5 (K): CB 35.137 35.137 34.906 0.231 RESID 5 (K): H 7.914 7.914 7.870 0.044 RESID 6 (Y): N 122.260 122.260 122.464 -0.204 RESID 6 (Y): HA 5.617 5.617 5.822 -0.205 RESID 6 (Y): C 174.519 174.519 175.450 -0.931 RESID 6 (Y): CA 55.158 55.158 56.168 -1.010 RESID 6 (Y): CB 41.637 41.637 42.647 -1.010 RESID 6 (Y): H 9.736 9.736 8.915 0.821 RESID 7 (E): N 122.025 122.025 120.812 1.213 RESID 7 (E): HA 5.096 5.096 5.253 -0.157 RESID 7 (E): C 174.888 174.888 175.529 -0.641 RESID 7 (E): CA 53.988 53.988 53.810 0.178 RESID 7 (E): CB 33.716 33.716 34.683 -0.967 RESID 7 (E): H 9.461 9.461 8.632 0.829 RESID 8 (F): N 126.529 126.529 124.932 1.597 RESID 8 (F): HA 4.599 4.599 4.250 0.349 RESID 8 (F): C 172.999 172.999 174.537 -1.538 RESID 8 (F): CA 59.847 59.847 59.483 0.364 RESID 8 (F): CB 40.687 40.687 38.779 1.908 RESID 8 (F): H 7.986 7.986 8.717 -0.731 RESID 9 (E): N 129.046 129.046 126.868 2.178 RESID 9 (E): HA 4.306 4.306 4.310 -0.004 RESID 9 (E): C 174.528 174.528 175.715 -1.187 RESID 9 (E): CA 56.545 56.545 56.918 -0.373 RESID 9 (E): CB 32.798 32.798 32.182 0.616 RESID 9 (E): H 9.151 9.151 8.807 0.344 RESID 10 (S): N 111.041 111.041 113.416 -2.375 RESID 10 (S): HA 4.258 4.258 4.582 -0.324 RESID 10 (S): C 171.216 171.216 172.014 -0.798 RESID 10 (S): CA 57.930 57.930 57.422 0.508 RESID 10 (S): CB 64.720 64.720 66.385 -1.665 RESID 10 (S): H 7.612 7.612 7.865 -0.253 RESID 11 (D): N 118.058 118.058 120.537 -2.479 RESID 11 (D): HA 5.500 5.500 5.221 0.279 RESID 11 (D): C 174.845 174.845 174.842 0.003 RESID 11 (D): CA 51.633 51.633 53.569 -1.936 RESID 11 (D): H 8.632 8.632 8.420 0.212 RESID 12 (E): N 117.523 117.523 121.669 -4.146 RESID 12 (E): HA 4.782 4.782 4.606 0.176 RESID 12 (E): C 175.293 175.293 175.504 -0.211 RESID 12 (E): CB 33.450 33.450 33.096 0.353 RESID 12 (E): H 8.562 8.562 8.892 -0.330 RESID 13 (N): N 118.877 118.877 122.143 -3.266 RESID 13 (N): HA 4.742 4.742 4.476 0.266 RESID 13 (N): C 175.303 175.303 175.048 0.255 RESID 13 (N): CA 53.373 53.373 54.280 -0.907 RESID 13 (N): CB 37.207 37.207 37.467 -0.260 RESID 13 (N): H 9.110 9.110 9.096 0.014 RESID 14 (Y): N 118.061 118.061 120.554 -2.493 RESID 14 (Y): HA 4.015 4.015 4.482 -0.467 RESID 14 (Y): C 176.581 176.581 176.630 -0.049 RESID 14 (Y): CA 62.797 62.797 63.326 -0.529 RESID 14 (Y): CB 38.998 38.998 38.679 0.319 RESID 14 (Y): H 8.731 8.731 7.836 0.895 RESID 15 (D): N 115.317 115.317 118.656 -3.339 RESID 15 (D): HA 4.112 4.112 4.424 -0.312 RESID 15 (D): C 178.333 178.333 178.175 0.158 RESID 15 (D): CA 57.819 57.819 59.162 -1.343 RESID 15 (D): CB 40.410 40.410 40.140 0.270 RESID 15 (D): H 8.316 8.316 9.089 -0.773 RESID 16 (D): N 117.774 117.774 119.809 -2.035 RESID 16 (D): HA 4.392 4.392 4.378 0.014 RESID 16 (D): C 178.597 178.597 178.103 0.494 RESID 16 (D): CA 56.348 56.348 57.538 -1.190 RESID 16 (D): CB 39.883 39.883 40.899 -1.016 RESID 16 (D): H 8.449 8.449 8.258 0.191 RESID 17 (F): N 120.363 120.363 120.949 -0.586 RESID 17 (F): HA 4.068 4.068 4.152 -0.084 RESID 17 (F): C 176.755 176.755 177.412 -0.657 RESID 17 (F): CA 61.840 61.840 60.746 1.094 RESID 17 (F): CB 39.794 39.794 39.262 0.532 RESID 17 (F): H 7.931 7.931 7.748 0.183 RESID 18 (V): N 110.180 110.180 116.156 -5.976 RESID 18 (V): HA 3.595 3.595 3.225 0.370 RESID 18 (V): C 178.434 178.434 177.753 0.681 RESID 18 (V): CA 64.697 64.697 66.451 -1.754 RESID 18 (V): CB 29.602 29.602 31.280 -1.678 RESID 18 (V): H 8.294 8.294 8.472 -0.178 RESID 19 (K): N 119.749 119.749 117.527 2.222 RESID 19 (K): HA 4.108 4.108 4.118 -0.010 RESID 19 (K): C 179.796 179.796 178.704 1.092 RESID 19 (K): CA 58.320 58.320 57.927 0.393 RESID 19 (K): CB 31.918 31.918 31.903 0.015 RESID 19 (K): H 7.382 7.382 8.421 -1.039 RESID 20 (K): N 121.187 121.187 120.019 1.168 RESID 20 (K): HA 4.071 4.071 4.151 -0.080 RESID 20 (K): C 179.071 179.071 178.497 0.574 RESID 20 (K): CA 57.347 57.347 58.052 -0.705 RESID 20 (K): CB 30.633 30.633 32.416 -1.783 RESID 20 (K): H 7.718 7.718 7.303 0.415 RESID 21 (I): N 109.363 109.363 112.054 -2.691 RESID 21 (I): HA 4.212 4.212 3.940 0.272 RESID 21 (I): C 176.366 176.366 176.161 0.205 RESID 21 (I): CA 61.610 61.610 62.044 -0.434 RESID 21 (I): CB 36.968 36.968 38.070 -1.102 RESID 21 (I): H 7.591 7.591 7.571 0.020 RESID 22 (G): N 107.961 107.961 108.178 -0.217 RESID 22 (G): C 174.877 174.877 174.600 0.277 RESID 22 (G): CA 45.510 45.510 44.660 0.850 RESID 22 (G): H 7.260 7.260 7.387 -0.127 RESID 23 (L): N 120.597 120.597 122.548 -1.951 RESID 23 (L): HA 4.207 4.207 4.594 -0.387 RESID 23 (L): CA 52.923 52.923 52.256 0.667 RESID 23 (L): CB 42.241 42.241 42.514 -0.273 RESID 23 (L): H 7.314 7.314 7.773 -0.459 RESID 24 (P): HA 4.537 4.537 4.481 0.056 RESID 24 (P): C 177.702 177.702 177.171 0.531 RESID 24 (P): CA 61.891 61.891 62.307 -0.416 RESID 24 (P): CB 32.260 32.260 32.711 -0.451 RESID 25 (A): N 123.142 123.142 127.148 -4.006 RESID 25 (A): HA 3.935 3.935 3.993 -0.058 RESID 25 (A): C 179.461 179.461 179.407 0.054 RESID 25 (A): CA 55.314 55.314 55.432 -0.118 RESID 25 (A): CB 18.220 18.220 18.324 -0.104 RESID 25 (A): H 8.738 8.738 8.701 0.037 RESID 26 (D): N 115.440 115.440 117.258 -1.818 RESID 26 (D): HA 4.379 4.379 4.417 -0.038 RESID 26 (D): C 179.291 179.291 178.856 0.435 RESID 26 (D): CA 56.015 56.015 57.450 -1.435 RESID 26 (D): CB 38.136 38.136 40.277 -2.141 RESID 26 (D): H 8.971 8.971 8.815 0.156 RESID 27 (K): N 122.292 122.292 119.329 2.963 RESID 27 (K): HA 4.160 4.160 4.329 -0.169 RESID 27 (K): C 177.758 177.758 178.953 -1.195 RESID 27 (K): CA 58.022 58.022 57.085 0.937 RESID 27 (K): CB 31.334 31.334 32.593 -1.259 RESID 27 (K): H 7.434 7.434 7.569 -0.135 RESID 28 (I): N 119.737 119.737 121.742 -2.005 RESID 28 (I): HA 3.586 3.586 3.850 -0.264 RESID 28 (I): C 180.386 180.386 176.861 3.525 RESID 28 (I): CA 65.027 65.027 65.528 -0.501 RESID 28 (I): CB 37.002 37.002 38.249 -1.247 RESID 28 (I): H 8.016 8.016 8.439 -0.423 RESID 29 (E): N 117.216 117.216 115.582 1.634 RESID 29 (E): HA 4.294 4.294 4.196 0.098 RESID 29 (E): C 179.024 179.024 178.989 0.035 RESID 29 (E): CA 58.139 58.139 57.998 0.141 RESID 29 (E): CB 28.028 28.028 29.863 -1.835 RESID 29 (E): H 7.755 7.755 8.006 -0.251 RESID 30 (M): N 119.183 119.183 120.173 -0.990 RESID 30 (M): HA 4.194 4.194 4.364 -0.170 RESID 30 (M): C 177.683 177.683 177.378 0.305 RESID 30 (M): CA 58.150 58.150 56.769 1.381 RESID 30 (M): CB 33.162 33.162 33.033 0.129 RESID 30 (M): H 7.659 7.659 7.597 0.062 RESID 31 (G): N 102.603 102.603 105.307 -2.704 RESID 31 (G): C 172.264 172.264 172.861 -0.597 RESID 31 (G): CA 45.433 45.433 44.559 0.874 RESID 31 (G): H 7.839 7.839 8.438 -0.599 RESID 32 (R): N 121.453 121.453 119.730 1.723 RESID 32 (R): HA 3.072 3.072 4.327 -1.255 RESID 32 (R): C 175.932 175.932 175.366 0.566 RESID 32 (R): CA 56.894 56.894 55.309 1.585 RESID 32 (R): CB 29.004 29.004 31.344 -2.340 RESID 32 (R): H 6.954 6.954 7.279 -0.325 RESID 33 (N): N 127.905 127.905 116.847 11.058 RESID 33 (N): HA 4.066 4.066 4.288 -0.222 RESID 33 (N): C 173.939 173.939 174.430 -0.491 RESID 33 (N): CA 53.539 53.539 54.200 -0.661 RESID 33 (N): CB 37.017 37.017 37.151 -0.134 RESID 33 (N): H 8.990 8.990 8.539 0.451 RESID 34 (C): N 116.649 116.649 115.355 1.294 RESID 34 (C): HA 4.018 4.018 4.686 -0.668 RESID 34 (C): C 175.384 175.384 175.093 0.291 RESID 34 (C): CA 57.216 57.216 57.229 -0.013 RESID 34 (C): CB 27.200 27.200 30.335 -3.135 RESID 34 (C): H 7.443 7.443 7.507 -0.064 RESID 35 (K): N 130.727 130.727 121.800 8.927 RESID 35 (K): HA 4.296 4.296 4.539 -0.243 RESID 35 (K): C 175.272 175.272 175.457 -0.185 RESID 35 (K): CA 55.577 55.577 55.959 -0.382 RESID 35 (K): CB 29.487 29.487 31.500 -2.013 RESID 35 (K): H 8.691 8.691 8.466 0.225 RESID 36 (I): N 125.658 125.658 125.480 0.178 RESID 36 (I): HA 4.010 4.010 4.622 -0.612 RESID 36 (I): C 177.115 177.115 176.094 1.021 RESID 36 (I): CA 62.608 62.608 58.508 4.100 RESID 36 (I): CB 39.739 39.739 37.668 2.071 RESID 36 (I): H 7.658 7.658 7.952 -0.294 RESID 37 (V): N 130.730 130.730 128.966 1.764 RESID 37 (V): HA 5.105 5.105 4.953 0.152 RESID 37 (V): C 175.295 175.295 176.114 -0.819 RESID 37 (V): CA 60.845 60.845 61.265 -0.420 RESID 37 (V): CB 33.716 33.716 32.876 0.840 RESID 37 (V): H 7.909 7.909 8.308 -0.399 RESID 38 (T): N 127.066 127.066 125.344 1.722 RESID 38 (T): HA 5.405 5.405 5.428 -0.023 RESID 38 (T): C 174.035 174.035 174.135 -0.100 RESID 38 (T): CA 61.303 61.303 61.193 0.110 RESID 38 (T): CB 70.474 70.474 69.416 1.058 RESID 38 (T): H 9.393 9.393 9.329 0.064 RESID 39 (E): N 126.804 126.804 129.382 -2.578 RESID 39 (E): HA 5.216 5.216 4.523 0.693 RESID 39 (E): C 174.379 174.379 175.144 -0.765 RESID 39 (E): CA 54.232 54.232 56.103 -1.871 RESID 39 (E): CB 32.531 32.531 31.061 1.470 RESID 39 (E): H 9.728 9.728 8.632 1.096 RESID 40 (V): N 125.405 125.405 127.318 -1.913 RESID 40 (V): HA 4.859 4.859 5.327 -0.468 RESID 40 (V): C 176.139 176.139 175.249 0.890 RESID 40 (V): CA 60.091 60.091 61.171 -1.080 RESID 40 (V): CB 33.952 33.952 33.685 0.267 RESID 40 (V): H 9.326 9.326 8.860 0.466 RESID 41 (V): N 127.197 127.197 128.388 -1.191 RESID 41 (V): HA 4.144 4.144 4.460 -0.316 RESID 41 (V): C 173.604 173.604 174.186 -0.582 RESID 41 (V): CA 62.522 62.522 60.461 2.061 RESID 41 (V): CB 33.757 33.757 34.047 -0.290 RESID 41 (V): H 8.811 8.811 8.735 0.076 RESID 42 (Q): N 130.317 130.317 127.824 2.493 RESID 42 (Q): HA 4.430 4.430 3.992 0.438 RESID 42 (Q): C 174.239 174.239 174.819 -0.580 RESID 42 (Q): CA 52.960 52.960 55.796 -2.836 RESID 42 (Q): CB 29.877 29.877 29.493 0.384 RESID 42 (Q): H 8.345 8.345 8.763 -0.418 RESID 43 (N): N 125.513 125.513 127.188 -1.675 RESID 43 (N): HA 4.826 4.826 4.850 -0.024 RESID 43 (N): C 175.350 175.350 175.134 0.216 RESID 43 (N): CA 51.303 51.303 51.889 -0.586 RESID 43 (N): CB 39.051 39.051 38.754 0.297 RESID 43 (N): H 8.772 8.772 8.330 0.442 RESID 44 (G): N 115.694 115.694 111.882 3.812 RESID 44 (G): C 173.199 173.199 174.895 -1.696 RESID 44 (G): CA 46.964 46.964 46.720 0.244 RESID 44 (G): H 9.187 9.187 8.479 0.708 RESID 45 (N): N 125.520 125.520 123.318 2.202 RESID 45 (N): HA 4.991 4.991 4.813 0.178 RESID 45 (N): C 173.822 173.822 172.802 1.020 RESID 45 (N): CA 52.215 52.215 52.362 -0.147 RESID 45 (N): CB 38.700 38.700 40.343 -1.643 RESID 45 (N): H 8.854 8.854 8.214 0.640 RESID 46 (D): N 120.842 120.842 120.698 0.144 RESID 46 (D): HA 5.185 5.185 5.133 0.052 RESID 46 (D): C 174.705 174.705 174.315 0.390 RESID 46 (D): CA 53.658 53.658 52.703 0.955 RESID 46 (D): CB 41.025 41.025 41.580 -0.555 RESID 46 (D): H 7.921 7.921 7.533 0.388 RESID 47 (F): N 121.470 121.470 125.153 -3.683 RESID 47 (F): HA 5.161 5.161 5.333 -0.172 RESID 47 (F): C 177.125 177.125 175.712 1.413 RESID 47 (F): CA 56.591 56.591 55.852 0.739 RESID 47 (F): CB 44.035 44.035 41.852 2.183 RESID 47 (F): H 9.263 9.263 8.385 0.878 RESID 48 (T): N 116.950 116.950 113.583 3.367 RESID 48 (T): HA 4.861 4.861 4.712 0.149 RESID 48 (T): C 172.499 172.499 173.923 -1.424 RESID 48 (T): CA 62.943 62.943 61.026 1.917 RESID 48 (T): CB 70.360 70.360 70.691 -0.331 RESID 48 (T): H 8.831 8.831 8.665 0.166 RESID 49 (W): N 132.266 132.266 127.233 5.033 RESID 49 (W): HA 4.955 4.955 5.185 -0.230 RESID 49 (W): C 175.842 175.842 175.003 0.839 RESID 49 (W): CA 57.286 57.286 56.070 1.216 RESID 49 (W): CB 31.894 31.894 32.657 -0.763 RESID 49 (W): H 9.914 9.914 9.526 0.388 RESID 50 (T): N 131.707 131.707 123.810 7.897 RESID 50 (T): HA 5.928 5.928 4.763 1.165 RESID 50 (T): C 173.408 173.408 173.468 -0.060 RESID 50 (T): CA 60.993 60.993 61.776 -0.783 RESID 50 (T): CB 70.957 70.957 70.048 0.909 RESID 50 (T): H 9.524 9.524 8.645 0.879 RESID 51 (Q): N 124.680 124.680 125.979 -1.299 RESID 51 (Q): HA 5.056 5.056 5.129 -0.073 RESID 51 (Q): C 175.328 175.328 174.812 0.516 RESID 51 (Q): CA 56.309 56.309 54.277 2.032 RESID 51 (Q): CB 29.046 29.046 30.778 -1.732 RESID 51 (Q): H 9.456 9.456 9.308 0.148 RESID 52 (H): N 122.268 122.268 124.289 -2.021 RESID 52 (H): HA 5.051 5.051 4.908 0.143 RESID 52 (H): C 174.819 174.819 174.109 0.710 RESID 52 (H): CA 54.039 54.039 55.164 -1.125 RESID 52 (H): CB 29.432 29.432 31.948 -2.516 RESID 52 (H): H 9.534 9.534 8.914 0.620 RESID 53 (F): N 129.837 129.837 125.620 4.217 RESID 53 (F): HA 4.584 4.584 4.944 -0.360 RESID 53 (F): CA 56.312 56.312 53.459 2.853 RESID 53 (F): CB 40.660 40.660 41.391 -0.731 RESID 53 (F): H 8.641 8.641 8.698 -0.057 RESID 54 (P): HA 4.291 4.291 4.376 -0.085 RESID 54 (P): C 177.389 177.389 176.659 0.730 RESID 54 (P): CA 63.569 63.569 63.530 0.039 RESID 54 (P): CB 30.471 30.471 30.958 -0.487 RESID 55 (G): N 113.867 113.867 113.343 0.524 RESID 55 (G): C 175.164 175.164 174.027 1.137 RESID 55 (G): CA 45.258 45.258 45.013 0.245 RESID 55 (G): H 8.926 8.926 8.527 0.399 RESID 56 (G): N 108.877 108.877 108.055 0.822 RESID 56 (G): C 174.054 174.054 172.651 1.403 RESID 56 (G): CA 44.534 44.534 44.811 -0.277 RESID 56 (G): H 8.426 8.426 7.722 0.704 RESID 57 (R): N 123.871 123.871 119.196 4.675 RESID 57 (R): HA 4.483 4.483 4.537 -0.054 RESID 57 (R): C 176.728 176.728 176.106 0.622 RESID 57 (R): CA 56.217 56.217 55.926 0.291 RESID 57 (R): CB 31.388 31.388 30.793 0.595 RESID 57 (R): H 8.474 8.474 8.488 -0.014 RESID 58 (T): N 122.156 122.156 116.343 5.813 RESID 58 (T): HA 5.299 5.299 4.717 0.582 RESID 58 (T): C 174.092 174.092 174.598 -0.506 RESID 58 (T): CA 62.125 62.125 61.059 1.066 RESID 58 (T): CB 70.339 70.339 70.215 0.124 RESID 58 (T): H 8.818 8.818 8.367 0.451 RESID 59 (T): N 127.287 127.287 122.716 4.571 RESID 59 (T): HA 4.505 4.505 4.660 -0.155 RESID 59 (T): C 172.626 172.626 173.142 -0.516 RESID 59 (T): CA 62.163 62.163 61.814 0.349 RESID 59 (T): CB 70.565 70.565 71.221 -0.656 RESID 59 (T): H 9.281 9.281 8.827 0.454 RESID 60 (T): N 123.658 123.658 123.426 0.232 RESID 60 (T): HA 5.105 5.105 5.079 0.026 RESID 60 (T): C 172.453 172.453 173.393 -0.940 RESID 60 (T): CA 61.277 61.277 61.245 0.033 RESID 60 (T): CB 70.432 70.432 70.772 -0.341 RESID 60 (T): H 8.952 8.952 8.569 0.383 RESID 61 (N): N 124.292 124.292 125.878 -1.586 RESID 61 (N): HA 5.384 5.384 5.133 0.251 RESID 61 (N): C 173.609 173.609 174.032 -0.423 RESID 61 (N): CA 52.190 52.190 53.100 -0.910 RESID 61 (N): CB 43.987 43.987 42.578 1.409 RESID 61 (N): H 8.848 8.848 9.269 -0.421 RESID 62 (S): N 118.046 118.046 117.648 0.398 RESID 62 (S): HA 5.659 5.659 5.190 0.469 RESID 62 (S): C 172.545 172.545 173.858 -1.313 RESID 62 (S): CA 56.974 56.974 57.404 -0.430 RESID 62 (S): CB 64.719 64.719 64.580 0.139 RESID 62 (S): H 8.986 8.986 8.592 0.394 RESID 63 (F): N 118.769 118.769 120.351 -1.582 RESID 63 (F): HA 5.016 5.016 4.981 0.035 RESID 63 (F): C 172.500 172.500 173.616 -1.116 RESID 63 (F): CA 55.793 55.793 56.681 -0.888 RESID 63 (F): CB 39.459 39.459 41.559 -2.100 RESID 63 (F): H 8.514 8.514 8.750 -0.236 RESID 64 (T): N 120.318 120.318 118.805 1.513 RESID 64 (T): HA 5.617 5.617 4.818 0.799 RESID 64 (T): C 175.240 175.240 174.364 0.876 RESID 64 (T): CA 60.409 60.409 61.223 -0.814 RESID 64 (T): CB 71.213 71.213 70.138 1.075 RESID 64 (T): H 9.743 9.743 8.624 1.119 RESID 65 (I): N 127.640 127.640 127.258 0.382 RESID 65 (I): HA 4.089 4.089 3.928 0.161 RESID 65 (I): C 176.477 176.477 177.442 -0.965 RESID 65 (I): CA 59.299 59.299 61.422 -2.123 RESID 65 (I): CB 35.445 35.445 36.328 -0.882 RESID 65 (I): H 8.961 8.961 8.990 -0.029 RESID 66 (D): N 117.361 117.361 125.214 -7.853 RESID 66 (D): HA 4.080 4.080 4.206 -0.126 RESID 66 (D): C 174.730 174.730 174.330 0.400 RESID 66 (D): CA 57.150 57.150 55.755 1.395 RESID 66 (D): CB 38.442 38.442 40.578 -2.136 RESID 66 (D): H 9.264 9.264 9.363 -0.099 RESID 67 (K): N 121.171 121.171 118.757 2.414 RESID 67 (K): HA 4.805 4.805 4.594 0.211 RESID 67 (K): C 175.115 175.115 174.208 0.907 RESID 67 (K): CA 53.900 53.900 54.540 -0.640 RESID 67 (K): CB 34.256 34.256 35.886 -1.630 RESID 67 (K): H 8.185 8.185 7.726 0.459 RESID 68 (E): N 130.373 130.373 125.742 4.631 RESID 68 (E): HA 4.194 4.194 4.576 -0.382 RESID 68 (E): C 175.449 175.449 175.442 0.007 RESID 68 (E): CA 58.343 58.343 56.061 2.282 RESID 68 (E): H 8.879 8.879 8.761 0.118 RESID 69 (A): N 130.113 130.113 130.156 -0.043 RESID 69 (A): HA 4.924 4.924 4.699 0.225 RESID 69 (A): C 175.797 175.797 175.671 0.126 RESID 69 (A): CA 50.151 50.151 50.682 -0.531 RESID 69 (A): CB 22.239 22.239 22.937 -0.698 RESID 69 (A): H 8.864 8.864 8.950 -0.086 RESID 70 (D): N 120.889 120.889 124.854 -3.965 RESID 70 (D): HA 4.852 4.852 4.648 0.204 RESID 70 (D): C 175.541 175.541 175.295 0.246 RESID 70 (D): CA 54.211 54.211 55.822 -1.611 RESID 70 (D): CB 41.052 41.052 40.617 0.435 RESID 70 (D): H 8.319 8.319 8.610 -0.291 RESID 71 (M): N 125.005 125.005 121.732 3.273 RESID 71 (M): HA 4.743 4.743 4.498 0.245 RESID 71 (M): C 174.047 174.047 173.687 0.360 RESID 71 (M): CA 54.265 54.265 54.220 0.045 RESID 71 (M): CB 39.844 39.844 36.546 3.298 RESID 71 (M): H 8.796 8.796 8.381 0.415 RESID 72 (E): N 118.909 118.909 120.453 -1.544 RESID 72 (E): HA 5.613 5.613 5.424 0.189 RESID 72 (E): C 176.109 176.109 175.385 0.724 RESID 72 (E): CA 53.790 53.790 54.183 -0.393 RESID 72 (E): CB 33.986 33.986 33.668 0.318 RESID 72 (E): H 9.225 9.225 8.196 1.029 RESID 73 (T): N 109.667 109.667 116.255 -6.588 RESID 73 (T): HA 4.538 4.538 4.743 -0.205 RESID 73 (T): C 176.660 176.660 175.624 1.036 RESID 73 (T): CA 59.666 59.666 60.351 -0.685 RESID 73 (T): CB 69.710 69.710 70.881 -1.171 RESID 73 (T): H 8.904 8.904 8.725 0.179 RESID 74 (M): N 117.519 117.519 119.600 -2.081 RESID 74 (M): HA 4.776 4.776 4.323 0.453 RESID 74 (M): C 176.641 176.641 176.531 0.110 RESID 74 (M): CA 58.631 58.631 57.178 1.453 RESID 74 (M): H 8.206 8.206 8.597 -0.391 RESID 75 (G): N 103.810 103.810 103.964 -0.154 RESID 75 (G): C 173.956 173.956 175.147 -1.191 RESID 75 (G): CA 43.728 43.728 44.393 -0.665 RESID 75 (G): H 8.067 8.067 7.521 0.546 RESID 76 (G): N 108.498 108.498 109.303 -0.805 RESID 76 (G): C 173.267 173.267 174.535 -1.268 RESID 76 (G): CA 44.563 44.563 44.853 -0.290 RESID 76 (G): H 7.702 7.702 7.634 0.068 RESID 77 (R): N 121.161 121.161 120.858 0.303 RESID 77 (R): HA 4.348 4.348 4.444 -0.096 RESID 77 (R): C 176.083 176.083 175.328 0.755 RESID 77 (R): CA 55.350 55.350 55.284 0.066 RESID 77 (R): CB 30.904 30.904 31.357 -0.453 RESID 77 (R): H 7.328 7.328 7.669 -0.341 RESID 78 (K): N 126.790 126.790 125.484 1.306 RESID 78 (K): HA 5.147 5.147 4.907 0.240 RESID 78 (K): C 176.961 176.961 176.233 0.728 RESID 78 (K): CA 55.487 55.487 56.057 -0.570 RESID 78 (K): CB 32.769 32.769 33.212 -0.443 RESID 78 (K): H 8.771 8.771 8.668 0.103 RESID 79 (F): N 119.480 119.480 121.112 -1.632 RESID 79 (F): HA 4.898 4.898 4.871 0.027 RESID 79 (F): C 171.587 171.587 173.088 -1.501 RESID 79 (F): CA 55.817 55.817 56.341 -0.524 RESID 79 (F): CB 40.702 40.702 41.313 -0.611 RESID 79 (F): H 8.794 8.794 8.831 -0.037 RESID 80 (K): N 119.760 119.760 120.171 -0.411 RESID 80 (K): HA 5.460 5.460 4.995 0.465 RESID 80 (K): C 176.538 176.538 173.980 2.558 RESID 80 (K): CA 53.988 53.988 54.998 -1.010 RESID 80 (K): CB 35.754 35.754 36.389 -0.635 RESID 80 (K): H 8.414 8.414 8.295 0.119 RESID 81 (A): N 121.171 121.171 123.823 -2.652 RESID 81 (A): HA 4.738 4.738 4.569 0.169 RESID 81 (A): C 175.290 175.290 174.924 0.366 RESID 81 (A): CA 51.262 51.262 51.445 -0.183 RESID 81 (A): CB 22.568 22.568 21.870 0.698 RESID 81 (A): H 8.525 8.525 8.795 -0.270 RESID 82 (T): N 117.970 117.970 116.622 1.348 RESID 82 (T): HA 4.292 4.292 4.874 -0.582 RESID 82 (T): C 172.556 172.556 174.098 -1.542 RESID 82 (T): CA 61.640 61.640 61.787 -0.147 RESID 82 (T): CB 68.485 68.485 69.363 -0.878 RESID 82 (T): H 8.448 8.448 8.469 -0.021 RESID 83 (V): N 131.564 131.564 125.413 6.151 RESID 83 (V): HA 3.784 3.784 4.757 -0.973 RESID 83 (V): C 174.167 174.167 174.570 -0.403 RESID 83 (V): CA 62.059 62.059 60.817 1.242 RESID 83 (V): CB 31.076 31.076 33.995 -2.919 RESID 83 (V): H 9.722 9.722 8.098 1.624 RESID 84 (K): N 125.930 125.930 123.766 2.164 RESID 84 (K): HA 4.851 4.851 4.849 0.002 RESID 84 (K): C 175.025 175.025 174.318 0.707 RESID 84 (K): CA 54.213 54.213 54.572 -0.359 RESID 84 (K): CB 35.076 35.076 35.870 -0.794 RESID 84 (K): H 8.541 8.541 9.028 -0.487 RESID 85 (M): N 119.366 119.366 121.023 -1.657 RESID 85 (M): HA 5.517 5.517 5.405 0.112 RESID 85 (M): C 175.698 175.698 175.213 0.485 RESID 85 (M): CA 54.256 54.256 54.311 -0.055 RESID 85 (M): CB 35.406 35.406 36.115 -0.709 RESID 85 (M): H 8.992 8.992 8.572 0.420 RESID 86 (E): N 125.741 125.741 123.419 2.322 RESID 86 (E): HA 4.654 4.654 4.593 0.061 RESID 86 (E): C 177.223 177.223 176.323 0.900 RESID 86 (E): CA 54.213 54.213 55.992 -1.779 RESID 86 (E): CB 31.578 31.578 30.844 0.734 RESID 86 (E): H 9.063 9.063 9.036 0.027 RESID 87 (G): N 117.720 117.720 113.924 3.796 RESID 87 (G): C 175.275 175.275 175.018 0.257 RESID 87 (G): CA 46.902 46.902 44.782 2.120 RESID 87 (G): H 9.300 9.300 9.069 0.231 RESID 88 (G): N 109.070 109.070 105.694 3.376 RESID 88 (G): C 172.863 172.863 172.951 -0.088 RESID 88 (G): CA 44.853 44.853 45.179 -0.326 RESID 88 (G): H 8.739 8.739 8.584 0.155 RESID 89 (K): N 120.150 120.150 118.046 2.104 RESID 89 (K): HA 5.113 5.113 5.065 0.048 RESID 89 (K): C 175.487 175.487 175.405 0.082 RESID 89 (K): CA 54.363 54.363 54.465 -0.102 RESID 89 (K): CB 33.753 33.753 35.138 -1.385 RESID 89 (K): H 7.853 7.853 7.489 0.364 RESID 90 (I): N 124.537 124.537 125.713 -1.176 RESID 90 (I): HA 4.489 4.489 4.407 0.082 RESID 90 (I): C 175.679 175.679 175.109 0.570 RESID 90 (I): CA 60.930 60.930 61.309 -0.379 RESID 90 (I): CB 38.367 38.367 37.509 0.858 RESID 90 (I): H 9.081 9.081 8.613 0.468 RESID 91 (V): N 124.871 124.871 128.440 -3.569 RESID 91 (V): HA 4.591 4.591 5.188 -0.597 RESID 91 (V): C 173.890 173.890 173.433 0.457 RESID 91 (V): CA 60.743 60.743 58.652 2.091 RESID 91 (V): CB 35.279 35.279 35.493 -0.214 RESID 91 (V): H 8.786 8.786 8.963 -0.177 RESID 92 (A): N 129.590 129.590 130.516 -0.926 RESID 92 (A): HA 4.563 4.563 4.684 -0.121 RESID 92 (A): C 173.855 173.855 175.269 -1.414 RESID 92 (A): CA 49.864 49.864 49.866 -0.002 RESID 92 (A): CB 21.948 21.948 21.983 -0.035 RESID 92 (A): H 9.228 9.228 8.958 0.270 RESID 93 (D): N 121.654 121.654 123.074 -1.420 RESID 93 (D): HA 5.342 5.342 4.656 0.686 RESID 93 (D): C 173.521 173.521 174.607 -1.086 RESID 93 (D): CA 53.658 53.658 54.163 -0.506 RESID 93 (D): CB 44.462 44.462 41.773 2.688 RESID 93 (D): H 8.326 8.326 7.978 0.348 RESID 94 (F): N 122.296 122.296 123.577 -1.281 RESID 94 (F): HA 5.024 5.024 4.834 0.190 RESID 94 (F): CA 53.952 53.952 55.567 -1.615 RESID 94 (F): CB 38.958 38.958 42.764 -3.806 RESID 94 (F): H 8.776 8.776 7.901 0.875 RESID 95 (P): HA 4.396 4.396 4.569 -0.173 RESID 95 (P): C 177.375 177.375 176.943 0.432 RESID 95 (P): CA 64.386 64.386 63.784 0.602 RESID 95 (P): CB 30.432 30.432 31.323 -0.891 RESID 96 (N): N 120.924 120.924 118.895 2.029 RESID 96 (N): HA 4.619 4.619 4.325 0.294 RESID 96 (N): C 174.189 174.189 173.312 0.877 RESID 96 (N): CA 53.442 53.442 54.384 -0.942 RESID 96 (N): CB 38.069 38.069 37.585 0.484 RESID 96 (N): H 9.183 9.183 9.057 0.126 RESID 97 (Y): N 120.943 120.943 119.098 1.845 RESID 97 (Y): HA 4.804 4.804 5.625 -0.821 RESID 97 (Y): C 172.713 172.713 173.824 -1.111 RESID 97 (Y): CA 59.314 59.314 57.203 2.111 RESID 97 (Y): CB 40.512 40.512 41.705 -1.193 RESID 97 (Y): H 8.066 8.066 7.544 0.522 RESID 98 (H): N 128.370 128.370 126.110 2.260 RESID 98 (H): HA 5.466 5.466 5.208 0.258 RESID 98 (H): C 172.821 172.821 173.630 -0.809 RESID 98 (H): CA 54.311 54.311 54.804 -0.493 RESID 98 (H): CB 31.053 31.053 32.162 -1.109 RESID 98 (H): H 8.786 8.786 8.644 0.142 RESID 99 (H): N 130.146 130.146 127.936 2.210 RESID 99 (H): HA 5.689 5.689 5.879 -0.190 RESID 99 (H): C 173.405 173.405 174.357 -0.952 RESID 99 (H): CA 55.101 55.101 54.133 0.968 RESID 99 (H): CB 34.888 34.888 31.746 3.142 RESID 99 (H): H 8.963 8.963 8.474 0.489 RESID 100 (T): N 117.843 117.843 119.709 -1.866 RESID 100 (T): HA 5.597 5.597 5.455 0.142 RESID 100 (T): C 172.563 172.563 172.864 -0.301 RESID 100 (T): CA 57.863 57.863 59.651 -1.788 RESID 100 (T): CB 71.830 71.830 71.335 0.495 RESID 100 (T): H 8.871 8.871 8.682 0.189 RESID 101 (A): N 121.591 121.591 127.405 -5.814 RESID 101 (A): HA 5.318 5.318 5.211 0.107 RESID 101 (A): C 175.540 175.540 175.660 -0.120 RESID 101 (A): CA 50.320 50.320 50.153 0.167 RESID 101 (A): CB 22.819 22.819 21.895 0.924 RESID 101 (A): H 8.825 8.825 8.940 -0.115 RESID 102 (E): N 118.491 118.491 120.570 -2.079 RESID 102 (E): HA 5.194 5.194 4.965 0.229 RESID 102 (E): C 172.497 172.497 174.194 -1.697 RESID 102 (E): CA 53.879 53.879 54.668 -0.789 RESID 102 (E): H 8.785 8.785 8.117 0.668 RESID 103 (I): N 121.813 121.813 120.683 1.130 RESID 103 (I): HA 5.129 5.129 5.047 0.082 RESID 103 (I): C 177.119 177.119 175.724 1.395 RESID 103 (I): CA 56.631 56.631 59.454 -2.823 RESID 103 (I): CB 34.564 34.564 37.516 -2.952 RESID 103 (I): H 8.442 8.442 8.552 -0.110 RESID 104 (S): N 122.295 122.295 124.058 -1.763 RESID 104 (S): HA 4.783 4.783 4.652 0.131 RESID 104 (S): CA 55.521 55.521 57.110 -1.589 RESID 104 (S): CB 63.426 63.426 63.432 -0.006 RESID 104 (S): H 9.119 9.119 8.920 0.199 RESID 105 (G): C 175.730 175.730 175.016 0.714 RESID 105 (G): CA 46.925 46.925 44.869 2.056 RESID 106 (G): N 105.123 105.123 105.566 -0.443 RESID 106 (G): C 173.229 173.229 173.807 -0.578 RESID 106 (G): CA 44.771 44.771 45.133 -0.362 RESID 106 (G): H 8.476 8.476 8.326 0.150 RESID 107 (K): N 119.187 119.187 117.707 1.480 RESID 107 (K): HA 4.856 4.856 4.691 0.165 RESID 107 (K): C 174.072 174.072 174.247 -0.175 RESID 107 (K): CA 54.240 54.240 54.766 -0.526 RESID 107 (K): CB 34.508 34.508 36.104 -1.596 RESID 107 (K): H 7.639 7.639 7.354 0.285 RESID 108 (L): N 122.725 122.725 125.273 -2.548 RESID 108 (L): HA 4.793 4.793 5.076 -0.283 RESID 108 (L): C 174.906 174.906 174.811 0.095 RESID 108 (L): CA 54.275 54.275 53.563 0.712 RESID 108 (L): CB 42.801 42.801 42.447 0.354 RESID 108 (L): H 8.481 8.481 8.756 -0.275 RESID 109 (V): N 130.844 130.844 128.104 2.740 RESID 109 (V): HA 4.953 4.953 4.994 -0.041 RESID 109 (V): C 176.004 176.004 174.293 1.711 RESID 109 (V): CA 61.541 61.541 59.310 2.231 RESID 109 (V): CB 32.721 32.721 33.767 -1.046 RESID 109 (V): H 9.391 9.391 8.525 0.866 RESID 110 (E): N 130.618 130.618 129.876 0.742 RESID 110 (E): HA 5.393 5.393 5.139 0.254 RESID 110 (E): C 175.537 175.537 175.371 0.166 RESID 110 (E): CA 53.476 53.476 55.020 -1.544 RESID 110 (E): H 9.386 9.386 8.515 0.871 RESID 111 (I): N 126.952 126.952 125.798 1.154 RESID 111 (I): HA 4.910 4.910 4.932 -0.022 RESID 111 (I): C 175.156 175.156 174.876 0.280 RESID 111 (I): CA 59.562 59.562 59.757 -0.195 RESID 111 (I): CB 39.029 39.029 40.753 -1.724 RESID 111 (I): H 8.912 8.912 8.834 0.078 RESID 112 (S): N 125.389 125.389 124.171 1.218 RESID 112 (S): HA 5.524 5.524 5.376 0.148 RESID 112 (S): C 172.120 172.120 173.777 -1.657 RESID 112 (S): CA 55.756 55.756 56.661 -0.905 RESID 112 (S): CB 64.025 64.025 64.326 -0.301 RESID 112 (S): H 9.495 9.495 9.107 0.388 RESID 113 (T): N 119.329 119.329 123.031 -3.702 RESID 113 (T): HA 5.633 5.633 5.339 0.294 RESID 113 (T): C 174.911 174.911 174.069 0.842 RESID 113 (T): CA 60.362 60.362 61.251 -0.889 RESID 113 (T): CB 70.377 70.377 69.682 0.695 RESID 113 (T): H 9.274 9.274 8.932 0.342 RESID 114 (S): N 121.027 121.027 121.926 -0.899 RESID 114 (S): HA 4.479 4.479 5.523 -1.044 RESID 114 (S): C 174.507 174.507 174.706 -0.199 RESID 114 (S): CA 57.423 57.423 56.770 0.653 RESID 114 (S): CB 64.798 64.798 65.010 -0.212 RESID 114 (S): H 8.657 8.657 8.808 -0.151 RESID 115 (S): N 122.405 122.405 122.450 -0.045 RESID 115 (S): HA 4.092 4.092 4.117 -0.025 RESID 115 (S): C 174.387 174.387 174.894 -0.507 RESID 115 (S): CA 58.417 58.417 59.542 -1.125 RESID 115 (S): CB 61.860 61.860 61.250 0.610 RESID 115 (S): H 9.265 9.265 9.176 0.089 RESID 116 (G): N 103.741 103.741 105.228 -1.487 RESID 116 (G): C 173.618 173.618 174.264 -0.646 RESID 116 (G): CA 44.584 44.584 44.971 -0.387 RESID 116 (G): H 8.730 8.730 8.499 0.231 RESID 117 (V): N 123.819 123.819 125.706 -1.887 RESID 117 (V): HA 4.242 4.242 3.893 0.349 RESID 117 (V): C 173.712 173.712 175.285 -1.573 RESID 117 (V): CA 61.946 61.946 63.557 -1.611 RESID 117 (V): CB 32.244 32.244 31.512 0.732 RESID 117 (V): H 8.177 8.177 7.696 0.481 RESID 118 (V): N 127.074 127.074 129.225 -2.151 RESID 118 (V): HA 4.519 4.519 4.057 0.462 RESID 118 (V): C 174.793 174.793 174.814 -0.021 RESID 118 (V): CA 61.227 61.227 61.605 -0.378 RESID 118 (V): CB 32.503 32.503 31.207 1.296 RESID 118 (V): H 8.441 8.441 8.441 -0.000 RESID 119 (Y): N 131.178 131.178 130.742 0.436 RESID 119 (Y): HA 5.095 5.095 4.721 0.374 RESID 119 (Y): C 173.029 173.029 174.018 -0.989 RESID 119 (Y): CA 54.862 54.862 56.705 -1.843 RESID 119 (Y): CB 40.213 40.213 40.953 -0.740 RESID 119 (Y): H 9.315 9.315 9.054 0.261 RESID 120 (K): N 126.654 126.654 127.312 -0.658 RESID 120 (K): HA 4.922 4.922 5.148 -0.226 RESID 120 (K): C 173.813 173.813 174.336 -0.523 RESID 120 (K): CA 53.685 53.685 54.349 -0.664 RESID 120 (K): CB 36.014 36.014 36.272 -0.258 RESID 120 (K): H 7.342 7.342 8.395 -1.053 RESID 121 (R): N 124.124 124.124 122.788 1.336 RESID 121 (R): HA 4.798 4.798 5.007 -0.209 RESID 121 (R): C 174.874 174.874 174.618 0.256 RESID 121 (R): CB 34.257 34.257 32.870 1.387 RESID 121 (R): H 9.087 9.087 8.693 0.394 RESID 122 (T): N 122.859 122.859 122.708 0.151 RESID 122 (T): HA 5.224 5.224 5.220 0.004 RESID 122 (T): C 174.321 174.321 174.419 -0.098 RESID 122 (T): CA 62.177 62.177 62.086 0.091 RESID 122 (T): CB 69.459 69.459 70.145 -0.686 RESID 122 (T): H 9.358 9.358 9.022 0.336 RESID 123 (S): N 123.389 123.389 122.957 0.432 RESID 123 (S): HA 5.196 5.196 5.432 -0.236 RESID 123 (S): C 172.464 172.464 173.502 -1.038 RESID 123 (S): CA 57.571 57.571 57.436 0.135 RESID 123 (S): CB 65.697 65.697 66.456 -0.759 RESID 123 (S): H 9.749 9.749 9.369 0.380 RESID 124 (K): N 125.058 125.058 123.506 1.552 RESID 124 (K): HA 4.681 4.681 4.494 0.187 RESID 124 (K): C 175.141 175.141 175.659 -0.518 RESID 124 (K): CA 54.444 54.444 55.784 -1.340 RESID 124 (K): CB 33.492 33.492 33.768 -0.276 RESID 124 (K): H 8.808 8.808 8.398 0.410 RESID 125 (K): N 126.114 126.114 123.564 2.550 RESID 125 (K): HA 4.367 4.367 4.730 -0.363 RESID 125 (K): C 176.828 176.828 175.465 1.363 RESID 125 (K): CA 56.752 56.752 54.921 1.831 RESID 125 (K): CB 32.912 32.912 32.681 0.231 RESID 125 (K): H 9.215 9.215 8.566 0.649 RESID 126 (I): N 125.207 125.207 125.195 0.012 RESID 126 (I): HA 4.302 4.302 4.582 -0.280 RESID 126 (I): C 175.240 175.240 173.717 1.523 RESID 126 (I): CA 60.067 60.067 59.690 0.377 RESID 126 (I): CB 38.611 38.611 41.592 -2.981 RESID 126 (I): H 8.777 8.777 8.598 0.179 N HA C CA CB H RESID 3 (T): 2.646 -0.433 -1.272 -0.640 0.149 -0.386 RESID 4 (G): 0.480 ----- -2.675 -0.304 ----- 0.353 RESID 5 (K): 0.044 0.166 -0.469 -0.433 0.231 0.044 RESID 6 (Y): -0.204 -0.205 -0.931 -1.010 -1.010 0.821 RESID 7 (E): 1.213 -0.157 -0.641 0.178 -0.967 0.829 RESID 8 (F): 1.597 0.349 -1.538 0.364 1.908 -0.731 RESID 9 (E): 2.178 -0.004 -1.187 -0.373 0.616 0.344 RESID 10 (S): -2.375 -0.324 -0.798 0.508 -1.665 -0.253 RESID 11 (D): -2.479 0.279 0.003 -1.936 ----- 0.212 RESID 12 (E): -4.146 0.176 -0.211 ----- 0.353 -0.330 RESID 13 (N): -3.266 0.266 0.255 -0.907 -0.260 0.014 RESID 14 (Y): -2.493 -0.467 -0.049 -0.529 0.319 0.895 RESID 15 (D): -3.339 -0.312 0.158 -1.343 0.270 -0.773 RESID 16 (D): -2.035 0.014 0.494 -1.190 -1.016 0.191 RESID 17 (F): -0.586 -0.084 -0.657 1.094 0.532 0.183 RESID 18 (V): -5.976 0.370 0.681 -1.754 -1.678 -0.178 RESID 19 (K): 2.222 -0.010 1.092 0.393 0.015 -1.039 RESID 20 (K): 1.168 -0.080 0.574 -0.705 -1.783 0.415 RESID 21 (I): -2.691 0.272 0.205 -0.434 -1.102 0.020 RESID 22 (G): -0.217 ----- 0.277 0.850 ----- -0.127 RESID 23 (L): -1.951 -0.387 ----- 0.667 -0.273 -0.459 RESID 24 (P): ----- 0.056 0.531 -0.416 -0.451 ----- RESID 25 (A): -4.006 -0.058 0.054 -0.118 -0.104 0.037 RESID 26 (D): -1.818 -0.038 0.435 -1.435 -2.141 0.156 RESID 27 (K): 2.963 -0.169 -1.195 0.937 -1.259 -0.135 RESID 28 (I): -2.005 -0.264 3.525 -0.501 -1.247 -0.423 RESID 29 (E): 1.634 0.098 0.035 0.141 -1.835 -0.251 RESID 30 (M): -0.990 -0.170 0.305 1.381 0.129 0.062 RESID 31 (G): -2.704 ----- -0.597 0.874 ----- -0.599 RESID 32 (R): 1.723 -1.255 0.566 1.585 -2.340 -0.325 RESID 33 (N): 11.058 -0.222 -0.491 -0.661 -0.134 0.451 RESID 34 (C): 1.294 -0.668 0.291 -0.013 -3.135 -0.064 RESID 35 (K): 8.927 -0.243 -0.185 -0.382 -2.013 0.225 RESID 36 (I): 0.178 -0.612 1.021 4.100 2.071 -0.294 RESID 37 (V): 1.764 0.152 -0.819 -0.420 0.840 -0.399 RESID 38 (T): 1.722 -0.023 -0.100 0.110 1.058 0.064 RESID 39 (E): -2.578 0.693 -0.765 -1.871 1.470 1.096 RESID 40 (V): -1.913 -0.468 0.890 -1.080 0.267 0.466 RESID 41 (V): -1.191 -0.316 -0.582 2.061 -0.290 0.076 RESID 42 (Q): 2.493 0.438 -0.580 -2.836 0.384 -0.418 RESID 43 (N): -1.675 -0.024 0.216 -0.586 0.297 0.442 RESID 44 (G): 3.812 ----- -1.696 0.244 ----- 0.708 RESID 45 (N): 2.202 0.178 1.020 -0.147 -1.643 0.640 RESID 46 (D): 0.144 0.052 0.390 0.955 -0.555 0.388 RESID 47 (F): -3.683 -0.172 1.413 0.739 2.183 0.878 RESID 48 (T): 3.367 0.149 -1.424 1.917 -0.331 0.166 RESID 49 (W): 5.033 -0.230 0.839 1.216 -0.763 0.388 RESID 50 (T): 7.897 1.165 -0.060 -0.783 0.909 0.879 RESID 51 (Q): -1.299 -0.073 0.516 2.032 -1.732 0.148 RESID 52 (H): -2.021 0.143 0.710 -1.125 -2.516 0.620 RESID 53 (F): 4.217 -0.360 ----- 2.853 -0.731 -0.057 RESID 54 (P): ----- -0.085 0.730 0.039 -0.487 ----- RESID 55 (G): 0.524 ----- 1.137 0.245 ----- 0.399 RESID 56 (G): 0.822 ----- 1.403 -0.277 ----- 0.704 RESID 57 (R): 4.675 -0.054 0.622 0.291 0.595 -0.014 RESID 58 (T): 5.813 0.582 -0.506 1.066 0.124 0.451 RESID 59 (T): 4.571 -0.155 -0.516 0.349 -0.656 0.454 RESID 60 (T): 0.232 0.026 -0.940 0.033 -0.341 0.383 RESID 61 (N): -1.586 0.251 -0.423 -0.910 1.409 -0.421 RESID 62 (S): 0.398 0.469 -1.313 -0.430 0.139 0.394 RESID 63 (F): -1.582 0.035 -1.116 -0.888 -2.100 -0.236 RESID 64 (T): 1.513 0.799 0.876 -0.814 1.075 1.119 RESID 65 (I): 0.382 0.161 -0.965 -2.123 -0.882 -0.029 RESID 66 (D): -7.853 -0.126 0.400 1.395 -2.136 -0.099 RESID 67 (K): 2.414 0.211 0.907 -0.640 -1.630 0.459 RESID 68 (E): 4.631 -0.382 0.007 2.282 ----- 0.118 RESID 69 (A): -0.043 0.225 0.126 -0.531 -0.698 -0.086 RESID 70 (D): -3.965 0.204 0.246 -1.611 0.435 -0.291 RESID 71 (M): 3.273 0.245 0.360 0.045 3.298 0.415 RESID 72 (E): -1.544 0.189 0.724 -0.393 0.318 1.029 RESID 73 (T): -6.588 -0.205 1.036 -0.685 -1.171 0.179 RESID 74 (M): -2.081 0.453 0.110 1.453 ----- -0.391 RESID 75 (G): -0.154 ----- -1.191 -0.665 ----- 0.546 RESID 76 (G): -0.805 ----- -1.268 -0.290 ----- 0.068 RESID 77 (R): 0.303 -0.096 0.755 0.066 -0.453 -0.341 RESID 78 (K): 1.306 0.240 0.728 -0.570 -0.443 0.103 RESID 79 (F): -1.632 0.027 -1.501 -0.524 -0.611 -0.037 RESID 80 (K): -0.411 0.465 2.558 -1.010 -0.635 0.119 RESID 81 (A): -2.652 0.169 0.366 -0.183 0.698 -0.270 RESID 82 (T): 1.348 -0.582 -1.542 -0.147 -0.878 -0.021 RESID 83 (V): 6.151 -0.973 -0.403 1.242 -2.919 1.624 RESID 84 (K): 2.164 0.002 0.707 -0.359 -0.794 -0.487 RESID 85 (M): -1.657 0.112 0.485 -0.055 -0.709 0.420 RESID 86 (E): 2.322 0.061 0.900 -1.779 0.734 0.027 RESID 87 (G): 3.796 ----- 0.257 2.120 ----- 0.231 RESID 88 (G): 3.376 ----- -0.088 -0.326 ----- 0.155 RESID 89 (K): 2.104 0.048 0.082 -0.102 -1.385 0.364 RESID 90 (I): -1.176 0.082 0.570 -0.379 0.858 0.468 RESID 91 (V): -3.569 -0.597 0.457 2.091 -0.214 -0.177 RESID 92 (A): -0.926 -0.121 -1.414 -0.002 -0.035 0.270 RESID 93 (D): -1.420 0.686 -1.086 -0.506 2.688 0.348 RESID 94 (F): -1.281 0.190 ----- -1.615 -3.806 0.875 RESID 95 (P): ----- -0.173 0.432 0.602 -0.891 ----- RESID 96 (N): 2.029 0.294 0.877 -0.942 0.484 0.126 RESID 97 (Y): 1.845 -0.821 -1.111 2.111 -1.193 0.522 RESID 98 (H): 2.260 0.258 -0.809 -0.493 -1.109 0.142 RESID 99 (H): 2.210 -0.190 -0.952 0.968 3.142 0.489 RESID 100 (T): -1.866 0.142 -0.301 -1.788 0.495 0.189 RESID 101 (A): -5.814 0.107 -0.120 0.167 0.924 -0.115 RESID 102 (E): -2.079 0.229 -1.697 -0.789 ----- 0.668 RESID 103 (I): 1.130 0.082 1.395 -2.823 -2.952 -0.110 RESID 104 (S): -1.763 0.131 ----- -1.589 -0.006 0.199 RESID 105 (G): ----- ----- 0.714 2.056 ----- ----- RESID 106 (G): -0.443 ----- -0.578 -0.362 ----- 0.150 RESID 107 (K): 1.480 0.165 -0.175 -0.526 -1.596 0.285 RESID 108 (L): -2.548 -0.283 0.095 0.712 0.354 -0.275 RESID 109 (V): 2.740 -0.041 1.711 2.231 -1.046 0.866 RESID 110 (E): 0.742 0.254 0.166 -1.544 ----- 0.871 RESID 111 (I): 1.154 -0.022 0.280 -0.195 -1.724 0.078 RESID 112 (S): 1.218 0.148 -1.657 -0.905 -0.301 0.388 RESID 113 (T): -3.702 0.294 0.842 -0.889 0.695 0.342 RESID 114 (S): -0.899 -1.044 -0.199 0.653 -0.212 -0.151 RESID 115 (S): -0.045 -0.025 -0.507 -1.125 0.610 0.089 RESID 116 (G): -1.487 ----- -0.646 -0.387 ----- 0.231 RESID 117 (V): -1.887 0.349 -1.573 -1.611 0.732 0.481 RESID 118 (V): -2.151 0.462 -0.021 -0.378 1.296 -0.000 RESID 119 (Y): 0.436 0.374 -0.989 -1.843 -0.740 0.261 RESID 120 (K): -0.658 -0.226 -0.523 -0.664 -0.258 -1.053 RESID 121 (R): 1.336 -0.209 0.256 ----- 1.387 0.394 RESID 122 (T): 0.151 0.004 -0.098 0.091 -0.686 0.336 RESID 123 (S): 0.432 -0.236 -1.038 0.135 -0.759 0.380 RESID 124 (K): 1.552 0.187 -0.518 -1.340 -0.276 0.410 RESID 125 (K): 2.550 -0.363 1.363 1.831 0.231 0.649 RESID 126 (I): 0.012 -0.280 1.523 0.377 -2.981 0.179 DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 121 Average Difference: -0.163 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 138 Average Difference: -0.028 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 121 Average Difference: 0.024 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 123 Average Difference: 0.082 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 107 Average Difference: 0.331 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 121 Average Difference: -0.182 +/- 0.450 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 119.186 -4.765 RESID 2 (F): HA 4.205 4.205 4.706 -0.501 RESID 2 (F): C 177.675 177.675 176.909 0.766 RESID 2 (F): CA 59.748 59.748 58.495 1.253 RESID 2 (F): CB 41.014 41.014 39.868 1.146 RESID 2 (F): H 9.501 9.501 8.368 1.133 RESID 3 (T): N 118.304 118.304 115.698 2.606 RESID 3 (T): HA 4.021 4.021 4.450 -0.429 RESID 3 (T): C 173.811 173.811 174.847 -1.036 RESID 3 (T): CA 63.646 63.646 64.098 -0.452 RESID 3 (T): CB 69.230 69.230 69.185 0.045 RESID 3 (T): H 7.721 7.721 8.019 -0.298 RESID 4 (G): N 113.320 113.320 111.895 1.425 RESID 4 (G): C 169.382 169.382 171.718 -2.336 RESID 4 (G): CA 44.343 44.343 44.567 -0.224 RESID 4 (G): H 8.881 8.881 8.640 0.241 RESID 5 (K): N 120.330 120.330 120.416 -0.086 RESID 5 (K): HA 5.255 5.255 5.426 -0.171 RESID 5 (K): C 174.306 174.306 174.824 -0.518 RESID 5 (K): CA 54.232 54.232 54.162 0.070 RESID 5 (K): CB 35.137 35.137 35.343 -0.206 RESID 5 (K): H 7.914 7.914 8.050 -0.136 RESID 6 (Y): N 122.260 122.260 122.723 -0.463 RESID 6 (Y): HA 5.617 5.617 5.751 -0.134 RESID 6 (Y): C 174.519 174.519 175.533 -1.014 RESID 6 (Y): CA 55.158 55.158 56.171 -1.013 RESID 6 (Y): CB 41.637 41.637 42.429 -0.792 RESID 6 (Y): H 9.736 9.736 8.841 0.895 RESID 7 (E): N 122.025 122.025 121.428 0.597 RESID 7 (E): HA 5.096 5.096 5.470 -0.374 RESID 7 (E): C 174.888 174.888 175.837 -0.949 RESID 7 (E): CA 53.988 53.988 53.833 0.155 RESID 7 (E): CB 33.716 33.716 34.292 -0.576 RESID 7 (E): H 9.461 9.461 8.591 0.870 RESID 8 (F): N 126.529 126.529 124.099 2.430 RESID 8 (F): HA 4.599 4.599 4.304 0.295 RESID 8 (F): C 172.999 172.999 175.572 -2.573 RESID 8 (F): CA 59.847 59.847 61.134 -1.287 RESID 8 (F): CB 40.687 40.687 39.572 1.115 RESID 8 (F): H 7.986 7.986 8.652 -0.666 RESID 9 (E): N 129.046 129.046 127.021 2.025 RESID 9 (E): HA 4.306 4.306 4.713 -0.407 RESID 9 (E): C 174.528 174.528 176.036 -1.508 RESID 9 (E): CA 56.545 56.545 57.032 -0.487 RESID 9 (E): CB 32.798 32.798 32.581 0.217 RESID 9 (E): H 9.151 9.151 8.763 0.388 RESID 10 (S): N 111.041 111.041 114.023 -2.982 RESID 10 (S): HA 4.258 4.258 5.004 -0.746 RESID 10 (S): C 171.216 171.216 172.061 -0.845 RESID 10 (S): CA 57.930 57.930 57.721 0.209 RESID 10 (S): CB 64.720 64.720 66.215 -1.495 RESID 10 (S): H 7.612 7.612 8.074 -0.462 RESID 11 (D): N 118.058 118.058 118.886 -0.828 RESID 11 (D): HA 5.500 5.500 5.058 0.442 RESID 11 (D): C 174.845 174.845 174.730 0.115 RESID 11 (D): CA 51.633 51.633 53.430 -1.797 RESID 11 (D): H 8.632 8.632 8.398 0.234 RESID 12 (E): N 117.523 117.523 119.662 -2.139 RESID 12 (E): HA 4.782 4.782 4.623 0.159 RESID 12 (E): C 175.293 175.293 175.870 -0.577 RESID 12 (E): CB 33.450 33.450 33.365 0.085 RESID 12 (E): H 8.562 8.562 8.913 -0.351 RESID 13 (N): N 118.877 118.877 121.285 -2.408 RESID 13 (N): HA 4.742 4.742 4.536 0.206 RESID 13 (N): C 175.303 175.303 175.100 0.203 RESID 13 (N): CA 53.373 53.373 54.522 -1.149 RESID 13 (N): CB 37.207 37.207 37.533 -0.326 RESID 13 (N): H 9.110 9.110 9.147 -0.037 RESID 14 (Y): N 118.061 118.061 120.427 -2.366 RESID 14 (Y): HA 4.015 4.015 4.426 -0.411 RESID 14 (Y): C 176.581 176.581 176.801 -0.220 RESID 14 (Y): CA 62.797 62.797 62.335 0.462 RESID 14 (Y): CB 38.998 38.998 38.741 0.257 RESID 14 (Y): H 8.731 8.731 8.186 0.545 RESID 15 (D): N 115.317 115.317 117.914 -2.597 RESID 15 (D): HA 4.112 4.112 4.407 -0.295 RESID 15 (D): C 178.333 178.333 178.254 0.079 RESID 15 (D): CA 57.819 57.819 59.198 -1.379 RESID 15 (D): CB 40.410 40.410 40.183 0.227 RESID 15 (D): H 8.316 8.316 9.033 -0.717 RESID 16 (D): N 117.774 117.774 119.617 -1.843 RESID 16 (D): HA 4.392 4.392 4.454 -0.061 RESID 16 (D): C 178.597 178.597 178.178 0.419 RESID 16 (D): CA 56.348 56.348 57.083 -0.735 RESID 16 (D): CB 39.883 39.883 40.938 -1.054 RESID 16 (D): H 8.449 8.449 8.364 0.085 RESID 17 (F): N 120.363 120.363 121.266 -0.903 RESID 17 (F): HA 4.068 4.068 4.166 -0.098 RESID 17 (F): C 176.755 176.755 177.453 -0.698 RESID 17 (F): CA 61.840 61.840 61.057 0.783 RESID 17 (F): CB 39.794 39.794 39.055 0.739 RESID 17 (F): H 7.931 7.931 7.798 0.133 RESID 18 (V): N 110.180 110.180 117.279 -7.099 RESID 18 (V): HA 3.595 3.595 3.508 0.087 RESID 18 (V): C 178.434 178.434 177.795 0.639 RESID 18 (V): CA 64.697 64.697 66.526 -1.829 RESID 18 (V): CB 29.602 29.602 31.323 -1.722 RESID 18 (V): H 8.294 8.294 8.525 -0.231 RESID 19 (K): N 119.749 119.749 119.278 0.471 RESID 19 (K): HA 4.108 4.108 4.051 0.057 RESID 19 (K): C 179.796 179.796 179.131 0.665 RESID 19 (K): CA 58.320 58.320 58.890 -0.570 RESID 19 (K): CB 31.918 31.918 31.844 0.074 RESID 19 (K): H 7.382 7.382 8.187 -0.805 RESID 20 (K): N 121.187 121.187 119.265 1.922 RESID 20 (K): HA 4.071 4.071 4.114 -0.043 RESID 20 (K): C 179.071 179.071 179.176 -0.105 RESID 20 (K): CA 57.347 57.347 58.105 -0.757 RESID 20 (K): CB 30.633 30.633 32.707 -2.074 RESID 20 (K): H 7.718 7.718 7.486 0.232 RESID 21 (I): N 109.363 109.363 111.995 -2.632 RESID 21 (I): HA 4.212 4.212 3.877 0.335 RESID 21 (I): C 176.366 176.366 176.273 0.093 RESID 21 (I): CA 61.610 61.610 61.758 -0.148 RESID 21 (I): CB 36.968 36.968 37.538 -0.570 RESID 21 (I): H 7.591 7.591 7.822 -0.231 RESID 22 (G): N 107.961 107.961 109.009 -1.048 RESID 22 (G): C 174.877 174.877 174.942 -0.065 RESID 22 (G): CA 45.510 45.510 45.406 0.104 RESID 22 (G): H 7.260 7.260 7.348 -0.088 RESID 23 (L): N 120.597 120.597 122.392 -1.795 RESID 23 (L): HA 4.207 4.207 4.517 -0.310 RESID 23 (L): CA 52.923 52.923 52.577 0.346 RESID 23 (L): CB 42.241 42.241 42.829 -0.588 RESID 23 (L): H 7.314 7.314 8.013 -0.699 RESID 24 (P): HA 4.537 4.537 4.478 0.059 RESID 24 (P): C 177.702 177.702 177.163 0.539 RESID 24 (P): CA 61.891 61.891 62.376 -0.485 RESID 24 (P): CB 32.260 32.260 32.684 -0.424 RESID 25 (A): N 123.142 123.142 126.367 -3.225 RESID 25 (A): HA 3.935 3.935 3.990 -0.055 RESID 25 (A): C 179.461 179.461 179.530 -0.069 RESID 25 (A): CA 55.314 55.314 55.517 -0.204 RESID 25 (A): CB 18.220 18.220 18.505 -0.285 RESID 25 (A): H 8.738 8.738 8.673 0.065 RESID 26 (D): N 115.440 115.440 116.951 -1.511 RESID 26 (D): HA 4.379 4.379 4.405 -0.026 RESID 26 (D): C 179.291 179.291 178.520 0.771 RESID 26 (D): CA 56.015 56.015 57.318 -1.302 RESID 26 (D): CB 38.136 38.136 40.738 -2.602 RESID 26 (D): H 8.971 8.971 8.705 0.266 RESID 27 (K): N 122.292 122.292 118.327 3.965 RESID 27 (K): HA 4.160 4.160 4.321 -0.161 RESID 27 (K): C 177.758 177.758 178.973 -1.215 RESID 27 (K): CA 58.022 58.022 57.200 0.822 RESID 27 (K): CB 31.334 31.334 32.474 -1.140 RESID 27 (K): H 7.434 7.434 7.634 -0.200 RESID 28 (I): N 119.737 119.737 122.201 -2.464 RESID 28 (I): HA 3.586 3.586 3.778 -0.192 RESID 28 (I): C 180.386 180.386 177.857 2.529 RESID 28 (I): CA 65.027 65.027 65.569 -0.542 RESID 28 (I): CB 37.002 37.002 37.890 -0.888 RESID 28 (I): H 8.016 8.016 8.531 -0.515 RESID 29 (E): N 117.216 117.216 116.513 0.703 RESID 29 (E): HA 4.294 4.294 4.090 0.204 RESID 29 (E): C 179.024 179.024 178.808 0.216 RESID 29 (E): CA 58.139 58.139 58.487 -0.348 RESID 29 (E): CB 28.028 28.028 29.518 -1.490 RESID 29 (E): H 7.755 7.755 8.069 -0.314 RESID 30 (M): N 119.183 119.183 120.631 -1.448 RESID 30 (M): HA 4.194 4.194 4.369 -0.175 RESID 30 (M): C 177.683 177.683 177.576 0.107 RESID 30 (M): CA 58.150 58.150 57.220 0.930 RESID 30 (M): CB 33.162 33.162 32.938 0.224 RESID 30 (M): H 7.659 7.659 7.594 0.065 RESID 31 (G): N 102.603 102.603 105.144 -2.541 RESID 31 (G): C 172.264 172.264 172.869 -0.605 RESID 31 (G): CA 45.433 45.433 44.554 0.879 RESID 31 (G): H 7.839 7.839 8.366 -0.527 RESID 32 (R): N 121.453 121.453 119.107 2.346 RESID 32 (R): HA 3.072 3.072 4.478 -1.406 RESID 32 (R): C 175.932 175.932 175.014 0.918 RESID 32 (R): CA 56.894 56.894 55.284 1.610 RESID 32 (R): CB 29.004 29.004 31.923 -2.919 RESID 32 (R): H 6.954 6.954 7.211 -0.257 RESID 33 (N): N 127.905 127.905 115.666 12.239 RESID 33 (N): HA 4.066 4.066 4.089 -0.023 RESID 33 (N): C 173.939 173.939 174.190 -0.251 RESID 33 (N): CA 53.539 53.539 54.087 -0.548 RESID 33 (N): CB 37.017 37.017 36.831 0.186 RESID 33 (N): H 8.990 8.990 8.357 0.633 RESID 34 (C): N 116.649 116.649 114.826 1.823 RESID 34 (C): HA 4.018 4.018 4.617 -0.599 RESID 34 (C): C 175.384 175.384 175.086 0.298 RESID 34 (C): CA 57.216 57.216 56.567 0.649 RESID 34 (C): CB 27.200 27.200 31.397 -4.197 RESID 34 (C): H 7.443 7.443 7.494 -0.051 RESID 35 (K): N 130.727 130.727 121.738 8.989 RESID 35 (K): HA 4.296 4.296 4.434 -0.138 RESID 35 (K): C 175.272 175.272 175.124 0.148 RESID 35 (K): CA 55.577 55.577 55.459 0.118 RESID 35 (K): CB 29.487 29.487 30.858 -1.371 RESID 35 (K): H 8.691 8.691 8.447 0.244 RESID 36 (I): N 125.658 125.658 125.335 0.323 RESID 36 (I): HA 4.010 4.010 4.679 -0.669 RESID 36 (I): C 177.115 177.115 175.779 1.336 RESID 36 (I): CA 62.608 62.608 59.159 3.449 RESID 36 (I): CB 39.739 39.739 37.546 2.193 RESID 36 (I): H 7.658 7.658 8.073 -0.415 RESID 37 (V): N 130.730 130.730 129.284 1.446 RESID 37 (V): HA 5.105 5.105 5.231 -0.126 RESID 37 (V): C 175.295 175.295 175.897 -0.602 RESID 37 (V): CA 60.845 60.845 61.288 -0.444 RESID 37 (V): CB 33.716 33.716 33.082 0.634 RESID 37 (V): H 7.909 7.909 8.559 -0.650 RESID 38 (T): N 127.066 127.066 125.186 1.880 RESID 38 (T): HA 5.405 5.405 5.429 -0.024 RESID 38 (T): C 174.035 174.035 174.122 -0.087 RESID 38 (T): CA 61.303 61.303 60.787 0.516 RESID 38 (T): CB 70.474 70.474 69.847 0.627 RESID 38 (T): H 9.393 9.393 9.251 0.142 RESID 39 (E): N 126.804 126.804 129.168 -2.364 RESID 39 (E): HA 5.216 5.216 4.769 0.447 RESID 39 (E): C 174.379 174.379 175.084 -0.705 RESID 39 (E): CA 54.232 54.232 55.765 -1.533 RESID 39 (E): CB 32.531 32.531 30.887 1.644 RESID 39 (E): H 9.728 9.728 8.587 1.141 RESID 40 (V): N 125.405 125.405 126.492 -1.087 RESID 40 (V): HA 4.859 4.859 5.254 -0.395 RESID 40 (V): C 176.139 176.139 174.961 1.178 RESID 40 (V): CA 60.091 60.091 60.693 -0.602 RESID 40 (V): CB 33.952 33.952 34.111 -0.160 RESID 40 (V): H 9.326 9.326 8.990 0.336 RESID 41 (V): N 127.197 127.197 126.631 0.566 RESID 41 (V): HA 4.144 4.144 4.540 -0.396 RESID 41 (V): C 173.604 173.604 173.759 -0.155 RESID 41 (V): CA 62.522 62.522 59.470 3.052 RESID 41 (V): CB 33.757 33.757 34.954 -1.197 RESID 41 (V): H 8.811 8.811 8.265 0.546 RESID 42 (Q): N 130.317 130.317 126.818 3.499 RESID 42 (Q): HA 4.430 4.430 4.157 0.273 RESID 42 (Q): C 174.239 174.239 174.639 -0.400 RESID 42 (Q): CA 52.960 52.960 55.728 -2.768 RESID 42 (Q): CB 29.877 29.877 28.633 1.244 RESID 42 (Q): H 8.345 8.345 8.669 -0.324 RESID 43 (N): N 125.513 125.513 125.312 0.201 RESID 43 (N): HA 4.826 4.826 4.823 0.003 RESID 43 (N): C 175.350 175.350 175.186 0.164 RESID 43 (N): CA 51.303 51.303 51.772 -0.469 RESID 43 (N): CB 39.051 39.051 38.689 0.362 RESID 43 (N): H 8.772 8.772 7.757 1.015 RESID 44 (G): N 115.694 115.694 111.543 4.151 RESID 44 (G): C 173.199 173.199 174.933 -1.734 RESID 44 (G): CA 46.964 46.964 46.743 0.221 RESID 44 (G): H 9.187 9.187 8.483 0.704 RESID 45 (N): N 125.520 125.520 123.707 1.813 RESID 45 (N): HA 4.991 4.991 4.786 0.205 RESID 45 (N): C 173.822 173.822 172.905 0.917 RESID 45 (N): CA 52.215 52.215 52.299 -0.084 RESID 45 (N): CB 38.700 38.700 40.193 -1.493 RESID 45 (N): H 8.854 8.854 8.286 0.568 RESID 46 (D): N 120.842 120.842 121.032 -0.190 RESID 46 (D): HA 5.185 5.185 5.155 0.030 RESID 46 (D): C 174.705 174.705 174.323 0.382 RESID 46 (D): CA 53.658 53.658 52.791 0.867 RESID 46 (D): CB 41.025 41.025 41.491 -0.466 RESID 46 (D): H 7.921 7.921 7.687 0.234 RESID 47 (F): N 121.470 121.470 125.111 -3.641 RESID 47 (F): HA 5.161 5.161 5.063 0.098 RESID 47 (F): C 177.125 177.125 175.805 1.320 RESID 47 (F): CA 56.591 56.591 55.903 0.688 RESID 47 (F): CB 44.035 44.035 41.472 2.563 RESID 47 (F): H 9.263 9.263 8.474 0.789 RESID 48 (T): N 116.950 116.950 115.011 1.939 RESID 48 (T): HA 4.861 4.861 4.544 0.317 RESID 48 (T): C 172.499 172.499 173.767 -1.268 RESID 48 (T): CA 62.943 62.943 61.581 1.362 RESID 48 (T): CB 70.360 70.360 69.103 1.257 RESID 48 (T): H 8.831 8.831 8.333 0.498 RESID 49 (W): N 132.266 132.266 128.426 3.840 RESID 49 (W): HA 4.955 4.955 4.933 0.022 RESID 49 (W): C 175.842 175.842 174.990 0.852 RESID 49 (W): CA 57.286 57.286 56.571 0.715 RESID 49 (W): CB 31.894 31.894 32.089 -0.195 RESID 49 (W): H 9.914 9.914 8.782 1.132 RESID 50 (T): N 131.707 131.707 123.039 8.668 RESID 50 (T): HA 5.928 5.928 4.661 1.267 RESID 50 (T): C 173.408 173.408 172.961 0.447 RESID 50 (T): CA 60.993 60.993 61.688 -0.695 RESID 50 (T): CB 70.957 70.957 69.891 1.067 RESID 50 (T): H 9.524 9.524 8.363 1.161 RESID 51 (Q): N 124.680 124.680 126.616 -1.936 RESID 51 (Q): HA 5.056 5.056 4.960 0.096 RESID 51 (Q): C 175.328 175.328 174.498 0.830 RESID 51 (Q): CA 56.309 56.309 54.495 1.814 RESID 51 (Q): CB 29.046 29.046 31.331 -2.285 RESID 51 (Q): H 9.456 9.456 9.275 0.181 RESID 52 (H): N 122.268 122.268 124.879 -2.611 RESID 52 (H): HA 5.051 5.051 4.871 0.180 RESID 52 (H): C 174.819 174.819 174.203 0.616 RESID 52 (H): CA 54.039 54.039 54.773 -0.734 RESID 52 (H): CB 29.432 29.432 31.759 -2.327 RESID 52 (H): H 9.534 9.534 9.141 0.393 RESID 53 (F): N 129.837 129.837 124.967 4.870 RESID 53 (F): HA 4.584 4.584 4.952 -0.368 RESID 53 (F): CA 56.312 56.312 53.726 2.586 RESID 53 (F): CB 40.660 40.660 41.370 -0.710 RESID 53 (F): H 8.641 8.641 8.748 -0.107 RESID 54 (P): HA 4.291 4.291 4.370 -0.079 RESID 54 (P): C 177.389 177.389 176.711 0.678 RESID 54 (P): CA 63.569 63.569 63.654 -0.085 RESID 54 (P): CB 30.471 30.471 31.035 -0.564 RESID 55 (G): N 113.867 113.867 112.999 0.868 RESID 55 (G): C 175.164 175.164 174.177 0.987 RESID 55 (G): CA 45.258 45.258 45.133 0.126 RESID 55 (G): H 8.926 8.926 8.597 0.329 RESID 56 (G): N 108.877 108.877 108.144 0.733 RESID 56 (G): C 174.054 174.054 172.668 1.386 RESID 56 (G): CA 44.534 44.534 44.327 0.207 RESID 56 (G): H 8.426 8.426 7.695 0.731 RESID 57 (R): N 123.871 123.871 118.704 5.167 RESID 57 (R): HA 4.483 4.483 4.484 -0.001 RESID 57 (R): C 176.728 176.728 176.403 0.325 RESID 57 (R): CA 56.217 56.217 56.324 -0.107 RESID 57 (R): CB 31.388 31.388 30.575 0.814 RESID 57 (R): H 8.474 8.474 8.495 -0.021 RESID 58 (T): N 122.156 122.156 117.037 5.119 RESID 58 (T): HA 5.299 5.299 4.758 0.541 RESID 58 (T): C 174.092 174.092 174.965 -0.873 RESID 58 (T): CA 62.125 62.125 61.717 0.408 RESID 58 (T): CB 70.339 70.339 70.318 0.021 RESID 58 (T): H 8.818 8.818 8.431 0.387 RESID 59 (T): N 127.287 127.287 124.608 2.679 RESID 59 (T): HA 4.505 4.505 4.623 -0.118 RESID 59 (T): C 172.626 172.626 172.741 -0.115 RESID 59 (T): CA 62.163 62.163 61.860 0.303 RESID 59 (T): CB 70.565 70.565 71.278 -0.713 RESID 59 (T): H 9.281 9.281 9.076 0.205 RESID 60 (T): N 123.658 123.658 122.640 1.018 RESID 60 (T): HA 5.105 5.105 5.344 -0.239 RESID 60 (T): C 172.453 172.453 173.721 -1.268 RESID 60 (T): CA 61.277 61.277 60.985 0.292 RESID 60 (T): CB 70.432 70.432 70.447 -0.015 RESID 60 (T): H 8.952 8.952 8.765 0.187 RESID 61 (N): N 124.292 124.292 123.930 0.362 RESID 61 (N): HA 5.384 5.384 5.047 0.337 RESID 61 (N): C 173.609 173.609 174.032 -0.423 RESID 61 (N): CA 52.190 52.190 52.538 -0.348 RESID 61 (N): CB 43.987 43.987 41.306 2.681 RESID 61 (N): H 8.848 8.848 9.267 -0.419 RESID 62 (S): N 118.046 118.046 119.274 -1.228 RESID 62 (S): HA 5.659 5.659 5.197 0.462 RESID 62 (S): C 172.545 172.545 173.095 -0.550 RESID 62 (S): CA 56.974 56.974 58.091 -1.117 RESID 62 (S): CB 64.719 64.719 64.823 -0.104 RESID 62 (S): H 8.986 8.986 8.802 0.184 RESID 63 (F): N 118.769 118.769 119.021 -0.252 RESID 63 (F): HA 5.016 5.016 4.967 0.049 RESID 63 (F): C 172.500 172.500 173.257 -0.757 RESID 63 (F): CA 55.793 55.793 56.273 -0.480 RESID 63 (F): CB 39.459 39.459 41.100 -1.641 RESID 63 (F): H 8.514 8.514 8.471 0.043 RESID 64 (T): N 120.318 120.318 117.975 2.343 RESID 64 (T): HA 5.617 5.617 4.965 0.652 RESID 64 (T): C 175.240 175.240 174.527 0.713 RESID 64 (T): CA 60.409 60.409 61.593 -1.184 RESID 64 (T): CB 71.213 71.213 70.549 0.664 RESID 64 (T): H 9.743 9.743 8.731 1.012 RESID 65 (I): N 127.640 127.640 127.469 0.171 RESID 65 (I): HA 4.089 4.089 3.906 0.183 RESID 65 (I): C 176.477 176.477 177.464 -0.987 RESID 65 (I): CA 59.299 59.299 61.852 -2.553 RESID 65 (I): CB 35.445 35.445 36.180 -0.735 RESID 65 (I): H 8.961 8.961 9.021 -0.060 RESID 66 (D): N 117.361 117.361 124.967 -7.606 RESID 66 (D): HA 4.080 4.080 4.218 -0.138 RESID 66 (D): C 174.730 174.730 174.504 0.226 RESID 66 (D): CA 57.150 57.150 55.734 1.416 RESID 66 (D): CB 38.442 38.442 40.517 -2.075 RESID 66 (D): H 9.264 9.264 9.368 -0.104 RESID 67 (K): N 121.171 121.171 119.260 1.911 RESID 67 (K): HA 4.805 4.805 4.575 0.230 RESID 67 (K): C 175.115 175.115 174.699 0.416 RESID 67 (K): CA 53.900 53.900 54.401 -0.501 RESID 67 (K): CB 34.256 34.256 35.398 -1.142 RESID 67 (K): H 8.185 8.185 7.794 0.391 RESID 68 (E): N 130.373 130.373 126.517 3.856 RESID 68 (E): HA 4.194 4.194 4.375 -0.181 RESID 68 (E): C 175.449 175.449 175.245 0.204 RESID 68 (E): CA 58.343 58.343 56.890 1.453 RESID 68 (E): H 8.879 8.879 8.722 0.157 RESID 69 (A): N 130.113 130.113 129.516 0.597 RESID 69 (A): HA 4.924 4.924 4.721 0.203 RESID 69 (A): C 175.797 175.797 175.395 0.402 RESID 69 (A): CA 50.151 50.151 50.774 -0.623 RESID 69 (A): CB 22.239 22.239 22.670 -0.431 RESID 69 (A): H 8.864 8.864 9.030 -0.166 RESID 70 (D): N 120.889 120.889 122.073 -1.184 RESID 70 (D): HA 4.852 4.852 4.919 -0.067 RESID 70 (D): C 175.541 175.541 175.342 0.199 RESID 70 (D): CA 54.211 54.211 55.301 -1.090 RESID 70 (D): CB 41.052 41.052 41.523 -0.471 RESID 70 (D): H 8.319 8.319 8.669 -0.350 RESID 71 (M): N 125.005 125.005 122.072 2.933 RESID 71 (M): HA 4.743 4.743 4.601 0.142 RESID 71 (M): C 174.047 174.047 173.594 0.453 RESID 71 (M): CA 54.265 54.265 54.123 0.142 RESID 71 (M): CB 39.844 39.844 37.120 2.724 RESID 71 (M): H 8.796 8.796 8.528 0.268 RESID 72 (E): N 118.909 118.909 119.707 -0.798 RESID 72 (E): HA 5.613 5.613 5.426 0.187 RESID 72 (E): C 176.109 176.109 175.159 0.950 RESID 72 (E): CA 53.790 53.790 54.687 -0.897 RESID 72 (E): CB 33.986 33.986 33.517 0.469 RESID 72 (E): H 9.225 9.225 8.244 0.981 RESID 73 (T): N 109.667 109.667 116.487 -6.820 RESID 73 (T): HA 4.538 4.538 4.722 -0.184 RESID 73 (T): C 176.660 176.660 175.977 0.683 RESID 73 (T): CA 59.666 59.666 60.219 -0.553 RESID 73 (T): CB 69.710 69.710 70.701 -0.991 RESID 73 (T): H 8.904 8.904 8.553 0.351 RESID 74 (M): N 117.519 117.519 118.831 -1.312 RESID 74 (M): HA 4.776 4.776 4.328 0.448 RESID 74 (M): C 176.641 176.641 176.935 -0.294 RESID 74 (M): CA 58.631 58.631 57.462 1.169 RESID 74 (M): H 8.206 8.206 8.595 -0.389 RESID 75 (G): N 103.810 103.810 103.859 -0.049 RESID 75 (G): C 173.956 173.956 174.996 -1.040 RESID 75 (G): CA 43.728 43.728 44.884 -1.156 RESID 75 (G): H 8.067 8.067 7.579 0.488 RESID 76 (G): N 108.498 108.498 108.612 -0.114 RESID 76 (G): C 173.267 173.267 173.782 -0.515 RESID 76 (G): CA 44.563 44.563 44.482 0.081 RESID 76 (G): H 7.702 7.702 7.550 0.152 RESID 77 (R): N 121.161 121.161 120.368 0.793 RESID 77 (R): HA 4.348 4.348 4.594 -0.246 RESID 77 (R): C 176.083 176.083 175.456 0.627 RESID 77 (R): CA 55.350 55.350 54.754 0.596 RESID 77 (R): CB 30.904 30.904 31.863 -0.959 RESID 77 (R): H 7.328 7.328 7.685 -0.357 RESID 78 (K): N 126.790 126.790 124.940 1.850 RESID 78 (K): HA 5.147 5.147 4.745 0.402 RESID 78 (K): C 176.961 176.961 176.046 0.915 RESID 78 (K): CA 55.487 55.487 55.466 0.021 RESID 78 (K): CB 32.769 32.769 32.797 -0.028 RESID 78 (K): H 8.771 8.771 8.709 0.062 RESID 79 (F): N 119.480 119.480 121.920 -2.440 RESID 79 (F): HA 4.898 4.898 4.977 -0.079 RESID 79 (F): C 171.587 171.587 173.246 -1.659 RESID 79 (F): CA 55.817 55.817 56.718 -0.901 RESID 79 (F): CB 40.702 40.702 41.184 -0.482 RESID 79 (F): H 8.794 8.794 8.340 0.454 RESID 80 (K): N 119.760 119.760 119.590 0.170 RESID 80 (K): HA 5.460 5.460 5.342 0.118 RESID 80 (K): C 176.538 176.538 175.385 1.153 RESID 80 (K): CA 53.988 53.988 55.381 -1.393 RESID 80 (K): CB 35.754 35.754 36.029 -0.275 RESID 80 (K): H 8.414 8.414 8.452 -0.038 RESID 81 (A): N 121.171 121.171 126.703 -5.532 RESID 81 (A): HA 4.738 4.738 4.621 0.117 RESID 81 (A): C 175.290 175.290 174.915 0.375 RESID 81 (A): CA 51.262 51.262 51.133 0.129 RESID 81 (A): CB 22.568 22.568 22.176 0.392 RESID 81 (A): H 8.525 8.525 8.830 -0.305 RESID 82 (T): N 117.970 117.970 116.475 1.495 RESID 82 (T): HA 4.292 4.292 4.655 -0.363 RESID 82 (T): C 172.556 172.556 174.022 -1.466 RESID 82 (T): CA 61.640 61.640 62.013 -0.373 RESID 82 (T): CB 68.485 68.485 69.439 -0.953 RESID 82 (T): H 8.448 8.448 8.421 0.027 RESID 83 (V): N 131.564 131.564 124.537 7.027 RESID 83 (V): HA 3.784 3.784 4.729 -0.945 RESID 83 (V): C 174.167 174.167 174.412 -0.245 RESID 83 (V): CA 62.059 62.059 60.829 1.230 RESID 83 (V): CB 31.076 31.076 34.215 -3.139 RESID 83 (V): H 9.722 9.722 7.894 1.828 RESID 84 (K): N 125.930 125.930 123.386 2.544 RESID 84 (K): HA 4.851 4.851 4.747 0.104 RESID 84 (K): C 175.025 175.025 174.069 0.956 RESID 84 (K): CA 54.213 54.213 54.339 -0.126 RESID 84 (K): CB 35.076 35.076 35.822 -0.746 RESID 84 (K): H 8.541 8.541 9.163 -0.622 RESID 85 (M): N 119.366 119.366 120.173 -0.807 RESID 85 (M): HA 5.517 5.517 5.290 0.227 RESID 85 (M): C 175.698 175.698 175.351 0.347 RESID 85 (M): CA 54.256 54.256 54.658 -0.402 RESID 85 (M): CB 35.406 35.406 36.337 -0.931 RESID 85 (M): H 8.992 8.992 8.444 0.548 RESID 86 (E): N 125.741 125.741 122.474 3.267 RESID 86 (E): HA 4.654 4.654 4.585 0.069 RESID 86 (E): C 177.223 177.223 176.530 0.693 RESID 86 (E): CA 54.213 54.213 55.638 -1.425 RESID 86 (E): CB 31.578 31.578 29.991 1.587 RESID 86 (E): H 9.063 9.063 9.200 -0.137 RESID 87 (G): N 117.720 117.720 113.220 4.500 RESID 87 (G): C 175.275 175.275 175.391 -0.116 RESID 87 (G): CA 46.902 46.902 44.908 1.994 RESID 87 (G): H 9.300 9.300 8.963 0.337 RESID 88 (G): N 109.070 109.070 105.234 3.836 RESID 88 (G): C 172.863 172.863 173.903 -1.040 RESID 88 (G): CA 44.853 44.853 45.082 -0.229 RESID 88 (G): H 8.739 8.739 8.402 0.337 RESID 89 (K): N 120.150 120.150 118.652 1.498 RESID 89 (K): HA 5.113 5.113 5.098 0.015 RESID 89 (K): C 175.487 175.487 175.607 -0.120 RESID 89 (K): CA 54.363 54.363 54.532 -0.169 RESID 89 (K): CB 33.753 33.753 34.754 -1.001 RESID 89 (K): H 7.853 7.853 7.514 0.339 RESID 90 (I): N 124.537 124.537 126.481 -1.944 RESID 90 (I): HA 4.489 4.489 4.410 0.079 RESID 90 (I): C 175.679 175.679 174.798 0.881 RESID 90 (I): CA 60.930 60.930 61.377 -0.447 RESID 90 (I): CB 38.367 38.367 37.477 0.890 RESID 90 (I): H 9.081 9.081 8.943 0.138 RESID 91 (V): N 124.871 124.871 128.667 -3.796 RESID 91 (V): HA 4.591 4.591 5.030 -0.439 RESID 91 (V): C 173.890 173.890 173.268 0.622 RESID 91 (V): CA 60.743 60.743 58.860 1.883 RESID 91 (V): CB 35.279 35.279 35.786 -0.507 RESID 91 (V): H 8.786 8.786 8.844 -0.058 RESID 92 (A): N 129.590 129.590 130.324 -0.734 RESID 92 (A): HA 4.563 4.563 4.868 -0.305 RESID 92 (A): C 173.855 173.855 175.109 -1.254 RESID 92 (A): CA 49.864 49.864 49.913 -0.049 RESID 92 (A): CB 21.948 21.948 22.609 -0.661 RESID 92 (A): H 9.228 9.228 8.977 0.251 RESID 93 (D): N 121.654 121.654 121.415 0.239 RESID 93 (D): HA 5.342 5.342 4.797 0.545 RESID 93 (D): C 173.521 173.521 174.551 -1.030 RESID 93 (D): CA 53.658 53.658 53.480 0.178 RESID 93 (D): CB 44.462 44.462 42.629 1.833 RESID 93 (D): H 8.326 8.326 7.699 0.627 RESID 94 (F): N 122.296 122.296 122.879 -0.583 RESID 94 (F): HA 5.024 5.024 4.834 0.190 RESID 94 (F): CA 53.952 53.952 55.486 -1.534 RESID 94 (F): CB 38.958 38.958 42.637 -3.679 RESID 94 (F): H 8.776 8.776 7.885 0.891 RESID 95 (P): HA 4.396 4.396 4.484 -0.088 RESID 95 (P): C 177.375 177.375 176.942 0.433 RESID 95 (P): CA 64.386 64.386 63.960 0.426 RESID 95 (P): CB 30.432 30.432 31.244 -0.812 RESID 96 (N): N 120.924 120.924 120.782 0.142 RESID 96 (N): HA 4.619 4.619 4.333 0.286 RESID 96 (N): C 174.189 174.189 173.514 0.675 RESID 96 (N): CA 53.442 53.442 54.385 -0.943 RESID 96 (N): CB 38.069 38.069 37.839 0.230 RESID 96 (N): H 9.183 9.183 9.084 0.099 RESID 97 (Y): N 120.943 120.943 118.778 2.165 RESID 97 (Y): HA 4.804 4.804 5.537 -0.733 RESID 97 (Y): C 172.713 172.713 173.503 -0.790 RESID 97 (Y): CA 59.314 59.314 57.149 2.165 RESID 97 (Y): CB 40.512 40.512 41.741 -1.229 RESID 97 (Y): H 8.066 8.066 7.555 0.511 RESID 98 (H): N 128.370 128.370 127.834 0.536 RESID 98 (H): HA 5.466 5.466 5.155 0.311 RESID 98 (H): C 172.821 172.821 173.236 -0.415 RESID 98 (H): CA 54.311 54.311 54.899 -0.588 RESID 98 (H): CB 31.053 31.053 32.677 -1.624 RESID 98 (H): H 8.786 8.786 8.509 0.277 RESID 99 (H): N 130.146 130.146 129.998 0.148 RESID 99 (H): HA 5.689 5.689 5.891 -0.203 RESID 99 (H): C 173.405 173.405 174.163 -0.758 RESID 99 (H): CA 55.101 55.101 53.960 1.141 RESID 99 (H): CB 34.888 34.888 32.166 2.722 RESID 99 (H): H 8.963 8.963 8.291 0.672 RESID 100 (T): N 117.843 117.843 119.935 -2.092 RESID 100 (T): HA 5.597 5.597 5.407 0.190 RESID 100 (T): C 172.563 172.563 172.542 0.021 RESID 100 (T): CA 57.863 57.863 59.878 -2.015 RESID 100 (T): CB 71.830 71.830 71.421 0.409 RESID 100 (T): H 8.871 8.871 8.618 0.253 RESID 101 (A): N 121.591 121.591 126.821 -5.230 RESID 101 (A): HA 5.318 5.318 5.392 -0.074 RESID 101 (A): C 175.540 175.540 175.589 -0.049 RESID 101 (A): CA 50.320 50.320 49.923 0.397 RESID 101 (A): CB 22.819 22.819 22.167 0.652 RESID 101 (A): H 8.825 8.825 9.119 -0.294 RESID 102 (E): N 118.491 118.491 119.538 -1.047 RESID 102 (E): HA 5.194 5.194 4.960 0.234 RESID 102 (E): C 172.497 172.497 174.007 -1.510 RESID 102 (E): CA 53.879 53.879 55.070 -1.191 RESID 102 (E): H 8.785 8.785 8.419 0.366 RESID 103 (I): N 121.813 121.813 121.241 0.572 RESID 103 (I): HA 5.129 5.129 5.024 0.105 RESID 103 (I): C 177.119 177.119 176.052 1.067 RESID 103 (I): CA 56.631 56.631 59.211 -2.580 RESID 103 (I): CB 34.564 34.564 37.996 -3.432 RESID 103 (I): H 8.442 8.442 8.580 -0.138 RESID 104 (S): N 122.295 122.295 123.491 -1.196 RESID 104 (S): HA 4.783 4.783 4.648 0.135 RESID 104 (S): CA 55.521 55.521 57.047 -1.526 RESID 104 (S): CB 63.426 63.426 62.945 0.481 RESID 104 (S): H 9.119 9.119 9.017 0.102 RESID 105 (G): C 175.730 175.730 174.832 0.898 RESID 105 (G): CA 46.925 46.925 44.975 1.950 RESID 106 (G): N 105.123 105.123 104.709 0.414 RESID 106 (G): C 173.229 173.229 173.219 0.010 RESID 106 (G): CA 44.771 44.771 44.890 -0.119 RESID 106 (G): H 8.476 8.476 8.416 0.060 RESID 107 (K): N 119.187 119.187 118.680 0.507 RESID 107 (K): HA 4.856 4.856 4.818 0.038 RESID 107 (K): C 174.072 174.072 174.578 -0.506 RESID 107 (K): CA 54.240 54.240 55.002 -0.762 RESID 107 (K): CB 34.508 34.508 35.814 -1.306 RESID 107 (K): H 7.639 7.639 6.967 0.672 RESID 108 (L): N 122.725 122.725 126.357 -3.632 RESID 108 (L): HA 4.793 4.793 4.950 -0.157 RESID 108 (L): C 174.906 174.906 174.683 0.223 RESID 108 (L): CA 54.275 54.275 54.066 0.208 RESID 108 (L): CB 42.801 42.801 42.827 -0.026 RESID 108 (L): H 8.481 8.481 8.772 -0.291 RESID 109 (V): N 130.844 130.844 127.212 3.632 RESID 109 (V): HA 4.953 4.953 5.065 -0.112 RESID 109 (V): C 176.004 176.004 173.795 2.209 RESID 109 (V): CA 61.541 61.541 59.386 2.155 RESID 109 (V): CB 32.721 32.721 34.648 -1.927 RESID 109 (V): H 9.391 9.391 9.017 0.374 RESID 110 (E): N 130.618 130.618 129.012 1.606 RESID 110 (E): HA 5.393 5.393 5.090 0.303 RESID 110 (E): C 175.537 175.537 175.266 0.271 RESID 110 (E): CA 53.476 53.476 54.608 -1.132 RESID 110 (E): H 9.386 9.386 8.522 0.864 RESID 111 (I): N 126.952 126.952 126.357 0.595 RESID 111 (I): HA 4.910 4.910 4.831 0.079 RESID 111 (I): C 175.156 175.156 174.851 0.305 RESID 111 (I): CA 59.562 59.562 59.605 -0.043 RESID 111 (I): CB 39.029 39.029 40.485 -1.456 RESID 111 (I): H 8.912 8.912 8.860 0.052 RESID 112 (S): N 125.389 125.389 123.475 1.914 RESID 112 (S): HA 5.524 5.524 5.477 0.047 RESID 112 (S): C 172.120 172.120 174.094 -1.974 RESID 112 (S): CA 55.756 55.756 56.635 -0.879 RESID 112 (S): CB 64.025 64.025 64.172 -0.147 RESID 112 (S): H 9.495 9.495 8.942 0.553 RESID 113 (T): N 119.329 119.329 123.348 -4.019 RESID 113 (T): HA 5.633 5.633 5.088 0.545 RESID 113 (T): C 174.911 174.911 174.227 0.684 RESID 113 (T): CA 60.362 60.362 61.788 -1.426 RESID 113 (T): CB 70.377 70.377 69.719 0.658 RESID 113 (T): H 9.274 9.274 9.017 0.257 RESID 114 (S): N 121.027 121.027 122.038 -1.011 RESID 114 (S): HA 4.479 4.479 5.397 -0.918 RESID 114 (S): C 174.507 174.507 174.865 -0.358 RESID 114 (S): CA 57.423 57.423 56.850 0.573 RESID 114 (S): CB 64.798 64.798 64.903 -0.105 RESID 114 (S): H 8.657 8.657 8.938 -0.281 RESID 115 (S): N 122.405 122.405 120.775 1.630 RESID 115 (S): HA 4.092 4.092 4.160 -0.068 RESID 115 (S): C 174.387 174.387 174.417 -0.030 RESID 115 (S): CA 58.417 58.417 59.774 -1.357 RESID 115 (S): CB 61.860 61.860 61.703 0.157 RESID 115 (S): H 9.265 9.265 9.174 0.091 RESID 116 (G): N 103.741 103.741 104.272 -0.531 RESID 116 (G): C 173.618 173.618 174.048 -0.430 RESID 116 (G): CA 44.584 44.584 44.596 -0.013 RESID 116 (G): H 8.730 8.730 8.261 0.469 RESID 117 (V): N 123.819 123.819 125.541 -1.722 RESID 117 (V): HA 4.242 4.242 4.019 0.223 RESID 117 (V): C 173.712 173.712 175.208 -1.496 RESID 117 (V): CA 61.946 61.946 63.233 -1.286 RESID 117 (V): CB 32.244 32.244 31.920 0.324 RESID 117 (V): H 8.177 8.177 7.856 0.321 RESID 118 (V): N 127.074 127.074 129.392 -2.318 RESID 118 (V): HA 4.519 4.519 4.027 0.492 RESID 118 (V): C 174.793 174.793 174.789 0.004 RESID 118 (V): CA 61.227 61.227 61.879 -0.652 RESID 118 (V): CB 32.503 32.503 31.345 1.158 RESID 118 (V): H 8.441 8.441 8.513 -0.072 RESID 119 (Y): N 131.178 131.178 130.720 0.458 RESID 119 (Y): HA 5.095 5.095 4.668 0.427 RESID 119 (Y): C 173.029 173.029 174.102 -1.073 RESID 119 (Y): CA 54.862 54.862 56.560 -1.698 RESID 119 (Y): CB 40.213 40.213 41.028 -0.815 RESID 119 (Y): H 9.315 9.315 8.928 0.387 RESID 120 (K): N 126.654 126.654 125.405 1.249 RESID 120 (K): HA 4.922 4.922 4.995 -0.073 RESID 120 (K): C 173.813 173.813 174.278 -0.465 RESID 120 (K): CA 53.685 53.685 54.541 -0.856 RESID 120 (K): CB 36.014 36.014 36.648 -0.634 RESID 120 (K): H 7.342 7.342 8.492 -1.150 RESID 121 (R): N 124.124 124.124 122.289 1.835 RESID 121 (R): HA 4.798 4.798 4.777 0.021 RESID 121 (R): C 174.874 174.874 174.712 0.162 RESID 121 (R): CB 34.257 34.257 32.298 1.959 RESID 121 (R): H 9.087 9.087 8.507 0.580 RESID 122 (T): N 122.859 122.859 122.929 -0.070 RESID 122 (T): HA 5.224 5.224 5.272 -0.048 RESID 122 (T): C 174.321 174.321 174.043 0.278 RESID 122 (T): CA 62.177 62.177 61.495 0.682 RESID 122 (T): CB 69.459 69.459 70.410 -0.951 RESID 122 (T): H 9.358 9.358 8.975 0.383 RESID 123 (S): N 123.389 123.389 122.432 0.957 RESID 123 (S): HA 5.196 5.196 5.320 -0.124 RESID 123 (S): C 172.464 172.464 173.474 -1.010 RESID 123 (S): CA 57.571 57.571 57.245 0.326 RESID 123 (S): CB 65.697 65.697 66.112 -0.415 RESID 123 (S): H 9.749 9.749 9.305 0.444 RESID 124 (K): N 125.058 125.058 123.053 2.005 RESID 124 (K): HA 4.681 4.681 4.470 0.211 RESID 124 (K): C 175.141 175.141 175.720 -0.579 RESID 124 (K): CA 54.444 54.444 55.871 -1.427 RESID 124 (K): CB 33.492 33.492 33.695 -0.203 RESID 124 (K): H 8.808 8.808 8.718 0.090 RESID 125 (K): N 126.114 126.114 123.451 2.663 RESID 125 (K): HA 4.367 4.367 4.782 -0.415 RESID 125 (K): C 176.828 176.828 175.473 1.355 RESID 125 (K): CA 56.752 56.752 55.095 1.657 RESID 125 (K): CB 32.912 32.912 32.715 0.197 RESID 125 (K): H 9.215 9.215 8.495 0.720 RESID 126 (I): N 125.207 125.207 124.462 0.745 RESID 126 (I): HA 4.302 4.302 4.553 -0.251 RESID 126 (I): C 175.240 175.240 173.685 1.555 RESID 126 (I): CA 60.067 60.067 59.647 0.421 RESID 126 (I): CB 38.611 38.611 41.816 -3.205 RESID 126 (I): H 8.777 8.777 8.708 0.069 N HA C CA CB H RESID 3 (T): 2.606 -0.429 -1.036 -0.452 0.045 -0.298 RESID 4 (G): 1.425 ----- -2.336 -0.224 ----- 0.241 RESID 5 (K): -0.086 -0.171 -0.518 0.070 -0.206 -0.136 RESID 6 (Y): -0.463 -0.134 -1.014 -1.013 -0.792 0.895 RESID 7 (E): 0.597 -0.374 -0.949 0.155 -0.576 0.870 RESID 8 (F): 2.430 0.295 -2.573 -1.287 1.115 -0.666 RESID 9 (E): 2.025 -0.407 -1.508 -0.487 0.217 0.388 RESID 10 (S): -2.982 -0.746 -0.845 0.209 -1.495 -0.462 RESID 11 (D): -0.828 0.442 0.115 -1.797 ----- 0.234 RESID 12 (E): -2.139 0.159 -0.577 ----- 0.085 -0.351 RESID 13 (N): -2.408 0.206 0.203 -1.149 -0.326 -0.037 RESID 14 (Y): -2.366 -0.411 -0.220 0.462 0.257 0.545 RESID 15 (D): -2.597 -0.295 0.079 -1.379 0.227 -0.717 RESID 16 (D): -1.843 -0.061 0.419 -0.735 -1.054 0.085 RESID 17 (F): -0.903 -0.098 -0.698 0.783 0.739 0.133 RESID 18 (V): -7.099 0.087 0.639 -1.829 -1.722 -0.231 RESID 19 (K): 0.471 0.057 0.665 -0.570 0.074 -0.805 RESID 20 (K): 1.922 -0.043 -0.105 -0.757 -2.074 0.232 RESID 21 (I): -2.632 0.335 0.093 -0.148 -0.570 -0.231 RESID 22 (G): -1.048 ----- -0.065 0.104 ----- -0.088 RESID 23 (L): -1.795 -0.310 ----- 0.346 -0.588 -0.699 RESID 24 (P): ----- 0.059 0.539 -0.485 -0.424 ----- RESID 25 (A): -3.225 -0.055 -0.069 -0.204 -0.285 0.065 RESID 26 (D): -1.511 -0.026 0.771 -1.302 -2.602 0.266 RESID 27 (K): 3.965 -0.161 -1.215 0.822 -1.140 -0.200 RESID 28 (I): -2.464 -0.192 2.529 -0.542 -0.888 -0.515 RESID 29 (E): 0.703 0.204 0.216 -0.348 -1.490 -0.314 RESID 30 (M): -1.448 -0.175 0.107 0.930 0.224 0.065 RESID 31 (G): -2.541 ----- -0.605 0.879 ----- -0.527 RESID 32 (R): 2.346 -1.406 0.918 1.610 -2.919 -0.257 RESID 33 (N): 12.239 -0.023 -0.251 -0.548 0.186 0.633 RESID 34 (C): 1.823 -0.599 0.298 0.649 -4.197 -0.051 RESID 35 (K): 8.989 -0.138 0.148 0.118 -1.371 0.244 RESID 36 (I): 0.323 -0.669 1.336 3.449 2.193 -0.415 RESID 37 (V): 1.446 -0.126 -0.602 -0.444 0.634 -0.650 RESID 38 (T): 1.880 -0.024 -0.087 0.516 0.627 0.142 RESID 39 (E): -2.364 0.447 -0.705 -1.533 1.644 1.141 RESID 40 (V): -1.087 -0.395 1.178 -0.602 -0.160 0.336 RESID 41 (V): 0.566 -0.396 -0.155 3.052 -1.197 0.546 RESID 42 (Q): 3.499 0.273 -0.400 -2.768 1.244 -0.324 RESID 43 (N): 0.201 0.003 0.164 -0.469 0.362 1.015 RESID 44 (G): 4.151 ----- -1.734 0.221 ----- 0.704 RESID 45 (N): 1.813 0.205 0.917 -0.084 -1.493 0.568 RESID 46 (D): -0.190 0.030 0.382 0.867 -0.466 0.234 RESID 47 (F): -3.641 0.098 1.320 0.688 2.563 0.789 RESID 48 (T): 1.939 0.317 -1.268 1.362 1.257 0.498 RESID 49 (W): 3.840 0.022 0.852 0.715 -0.195 1.132 RESID 50 (T): 8.668 1.267 0.447 -0.695 1.067 1.161 RESID 51 (Q): -1.936 0.096 0.830 1.814 -2.285 0.181 RESID 52 (H): -2.611 0.180 0.616 -0.734 -2.327 0.393 RESID 53 (F): 4.870 -0.368 ----- 2.586 -0.710 -0.107 RESID 54 (P): ----- -0.079 0.678 -0.085 -0.564 ----- RESID 55 (G): 0.868 ----- 0.987 0.126 ----- 0.329 RESID 56 (G): 0.733 ----- 1.386 0.207 ----- 0.731 RESID 57 (R): 5.167 -0.001 0.325 -0.107 0.814 -0.021 RESID 58 (T): 5.119 0.541 -0.873 0.408 0.021 0.387 RESID 59 (T): 2.679 -0.118 -0.115 0.303 -0.713 0.205 RESID 60 (T): 1.018 -0.239 -1.268 0.292 -0.015 0.187 RESID 61 (N): 0.362 0.337 -0.423 -0.348 2.681 -0.419 RESID 62 (S): -1.228 0.462 -0.550 -1.117 -0.104 0.184 RESID 63 (F): -0.252 0.049 -0.757 -0.480 -1.641 0.043 RESID 64 (T): 2.343 0.652 0.713 -1.184 0.664 1.012 RESID 65 (I): 0.171 0.183 -0.987 -2.553 -0.735 -0.060 RESID 66 (D): -7.606 -0.138 0.226 1.416 -2.075 -0.104 RESID 67 (K): 1.911 0.230 0.416 -0.501 -1.142 0.391 RESID 68 (E): 3.856 -0.181 0.204 1.453 ----- 0.157 RESID 69 (A): 0.597 0.203 0.402 -0.623 -0.431 -0.166 RESID 70 (D): -1.184 -0.067 0.199 -1.090 -0.471 -0.350 RESID 71 (M): 2.933 0.142 0.453 0.142 2.724 0.268 RESID 72 (E): -0.798 0.187 0.950 -0.897 0.469 0.981 RESID 73 (T): -6.820 -0.184 0.683 -0.553 -0.991 0.351 RESID 74 (M): -1.312 0.448 -0.294 1.169 ----- -0.389 RESID 75 (G): -0.049 ----- -1.040 -1.156 ----- 0.488 RESID 76 (G): -0.114 ----- -0.515 0.081 ----- 0.152 RESID 77 (R): 0.793 -0.246 0.627 0.596 -0.959 -0.357 RESID 78 (K): 1.850 0.402 0.915 0.021 -0.028 0.062 RESID 79 (F): -2.440 -0.079 -1.659 -0.901 -0.482 0.454 RESID 80 (K): 0.170 0.118 1.153 -1.393 -0.275 -0.038 RESID 81 (A): -5.532 0.117 0.375 0.129 0.392 -0.305 RESID 82 (T): 1.495 -0.363 -1.466 -0.373 -0.953 0.027 RESID 83 (V): 7.027 -0.945 -0.245 1.230 -3.139 1.828 RESID 84 (K): 2.544 0.104 0.956 -0.126 -0.746 -0.622 RESID 85 (M): -0.807 0.227 0.347 -0.402 -0.931 0.548 RESID 86 (E): 3.267 0.069 0.693 -1.425 1.587 -0.137 RESID 87 (G): 4.500 ----- -0.116 1.994 ----- 0.337 RESID 88 (G): 3.836 ----- -1.040 -0.229 ----- 0.337 RESID 89 (K): 1.498 0.015 -0.120 -0.169 -1.001 0.339 RESID 90 (I): -1.944 0.079 0.881 -0.447 0.890 0.138 RESID 91 (V): -3.796 -0.439 0.622 1.883 -0.507 -0.058 RESID 92 (A): -0.734 -0.305 -1.254 -0.049 -0.661 0.251 RESID 93 (D): 0.239 0.545 -1.030 0.178 1.833 0.627 RESID 94 (F): -0.583 0.190 ----- -1.534 -3.679 0.891 RESID 95 (P): ----- -0.088 0.433 0.426 -0.812 ----- RESID 96 (N): 0.142 0.286 0.675 -0.943 0.230 0.099 RESID 97 (Y): 2.165 -0.733 -0.790 2.165 -1.229 0.511 RESID 98 (H): 0.536 0.311 -0.415 -0.588 -1.624 0.277 RESID 99 (H): 0.148 -0.203 -0.758 1.141 2.722 0.672 RESID 100 (T): -2.092 0.190 0.021 -2.015 0.409 0.253 RESID 101 (A): -5.230 -0.074 -0.049 0.397 0.652 -0.294 RESID 102 (E): -1.047 0.234 -1.510 -1.191 ----- 0.366 RESID 103 (I): 0.572 0.105 1.067 -2.580 -3.432 -0.138 RESID 104 (S): -1.196 0.135 ----- -1.526 0.481 0.102 RESID 105 (G): ----- ----- 0.898 1.950 ----- ----- RESID 106 (G): 0.414 ----- 0.010 -0.119 ----- 0.060 RESID 107 (K): 0.507 0.038 -0.506 -0.762 -1.306 0.672 RESID 108 (L): -3.632 -0.157 0.223 0.208 -0.026 -0.291 RESID 109 (V): 3.632 -0.112 2.209 2.155 -1.927 0.374 RESID 110 (E): 1.606 0.303 0.271 -1.132 ----- 0.864 RESID 111 (I): 0.595 0.079 0.305 -0.043 -1.456 0.052 RESID 112 (S): 1.914 0.047 -1.974 -0.879 -0.147 0.553 RESID 113 (T): -4.019 0.545 0.684 -1.426 0.658 0.257 RESID 114 (S): -1.011 -0.918 -0.358 0.573 -0.105 -0.281 RESID 115 (S): 1.630 -0.068 -0.030 -1.357 0.157 0.091 RESID 116 (G): -0.531 ----- -0.430 -0.013 ----- 0.469 RESID 117 (V): -1.722 0.223 -1.496 -1.286 0.324 0.321 RESID 118 (V): -2.318 0.492 0.004 -0.652 1.158 -0.072 RESID 119 (Y): 0.458 0.427 -1.073 -1.698 -0.815 0.387 RESID 120 (K): 1.249 -0.073 -0.465 -0.856 -0.634 -1.150 RESID 121 (R): 1.835 0.021 0.162 ----- 1.959 0.580 RESID 122 (T): -0.070 -0.048 0.278 0.682 -0.951 0.383 RESID 123 (S): 0.957 -0.124 -1.010 0.326 -0.415 0.444 RESID 124 (K): 2.005 0.211 -0.579 -1.427 -0.203 0.090 RESID 125 (K): 2.663 -0.415 1.355 1.657 0.197 0.720 RESID 126 (I): 0.745 -0.251 1.555 0.421 -3.205 0.069 DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 121 Average Difference: -0.318 +/- 3.017 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 138 Average Difference: -0.026 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 121 Average Difference: 0.032 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 123 Average Difference: 0.109 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 107 Average Difference: 0.347 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 121 Average Difference: -0.181 +/- 0.480 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 119.724 -5.303 RESID 2 (F): HA 4.205 4.205 4.764 -0.559 RESID 2 (F): C 177.675 177.675 176.807 0.868 RESID 2 (F): CA 59.748 59.748 57.821 1.927 RESID 2 (F): CB 41.014 41.014 39.535 1.479 RESID 2 (F): H 9.501 9.501 8.546 0.955 RESID 3 (T): N 118.304 118.304 116.185 2.119 RESID 3 (T): HA 4.021 4.021 4.355 -0.334 RESID 3 (T): C 173.811 173.811 174.591 -0.780 RESID 3 (T): CA 63.646 63.646 63.770 -0.124 RESID 3 (T): CB 69.230 69.230 69.029 0.201 RESID 3 (T): H 7.721 7.721 7.934 -0.213 RESID 4 (G): N 113.320 113.320 111.600 1.720 RESID 4 (G): C 169.382 169.382 171.883 -2.501 RESID 4 (G): CA 44.343 44.343 44.428 -0.085 RESID 4 (G): H 8.881 8.881 8.739 0.142 RESID 5 (K): N 120.330 120.330 120.343 -0.013 RESID 5 (K): HA 5.255 5.255 5.200 0.055 RESID 5 (K): C 174.306 174.306 174.856 -0.550 RESID 5 (K): CA 54.232 54.232 54.473 -0.241 RESID 5 (K): CB 35.137 35.137 35.081 0.056 RESID 5 (K): H 7.914 7.914 7.949 -0.035 RESID 6 (Y): N 122.260 122.260 122.306 -0.046 RESID 6 (Y): HA 5.617 5.617 5.863 -0.246 RESID 6 (Y): C 174.519 174.519 175.487 -0.968 RESID 6 (Y): CA 55.158 55.158 56.102 -0.944 RESID 6 (Y): CB 41.637 41.637 42.351 -0.714 RESID 6 (Y): H 9.736 9.736 8.922 0.814 RESID 7 (E): N 122.025 122.025 121.375 0.650 RESID 7 (E): HA 5.096 5.096 5.213 -0.117 RESID 7 (E): C 174.888 174.888 175.542 -0.654 RESID 7 (E): CA 53.988 53.988 53.893 0.095 RESID 7 (E): CB 33.716 33.716 34.549 -0.833 RESID 7 (E): H 9.461 9.461 8.601 0.860 RESID 8 (F): N 126.529 126.529 124.530 1.999 RESID 8 (F): HA 4.599 4.599 4.284 0.315 RESID 8 (F): C 172.999 172.999 174.927 -1.928 RESID 8 (F): CA 59.847 59.847 60.142 -0.295 RESID 8 (F): CB 40.687 40.687 39.590 1.097 RESID 8 (F): H 7.986 7.986 8.646 -0.660 RESID 9 (E): N 129.046 129.046 127.177 1.869 RESID 9 (E): HA 4.306 4.306 4.246 0.060 RESID 9 (E): C 174.528 174.528 175.277 -0.749 RESID 9 (E): CA 56.545 56.545 56.419 0.126 RESID 9 (E): CB 32.798 32.798 32.439 0.359 RESID 9 (E): H 9.151 9.151 8.544 0.607 RESID 10 (S): N 111.041 111.041 112.767 -1.726 RESID 10 (S): HA 4.258 4.258 4.526 -0.268 RESID 10 (S): C 171.216 171.216 172.117 -0.901 RESID 10 (S): CA 57.930 57.930 57.324 0.606 RESID 10 (S): CB 64.720 64.720 66.256 -1.536 RESID 10 (S): H 7.612 7.612 7.802 -0.190 RESID 11 (D): N 118.058 118.058 118.915 -0.857 RESID 11 (D): HA 5.500 5.500 5.321 0.179 RESID 11 (D): C 174.845 174.845 174.970 -0.125 RESID 11 (D): CA 51.633 51.633 53.496 -1.863 RESID 11 (D): H 8.632 8.632 8.405 0.227 RESID 12 (E): N 117.523 117.523 119.962 -2.439 RESID 12 (E): HA 4.782 4.782 4.634 0.148 RESID 12 (E): C 175.293 175.293 175.708 -0.415 RESID 12 (E): CB 33.450 33.450 33.367 0.083 RESID 12 (E): H 8.562 8.562 9.127 -0.565 RESID 13 (N): N 118.877 118.877 121.740 -2.863 RESID 13 (N): HA 4.742 4.742 4.493 0.249 RESID 13 (N): C 175.303 175.303 175.147 0.156 RESID 13 (N): CA 53.373 53.373 54.620 -1.247 RESID 13 (N): CB 37.207 37.207 37.417 -0.210 RESID 13 (N): H 9.110 9.110 9.150 -0.040 RESID 14 (Y): N 118.061 118.061 120.320 -2.259 RESID 14 (Y): HA 4.015 4.015 4.005 0.010 RESID 14 (Y): C 176.581 176.581 176.679 -0.098 RESID 14 (Y): CA 62.797 62.797 63.127 -0.330 RESID 14 (Y): CB 38.998 38.998 38.551 0.447 RESID 14 (Y): H 8.731 8.731 7.902 0.829 RESID 15 (D): N 115.317 115.317 118.240 -2.923 RESID 15 (D): HA 4.112 4.112 4.404 -0.292 RESID 15 (D): C 178.333 178.333 178.488 -0.155 RESID 15 (D): CA 57.819 57.819 58.661 -0.842 RESID 15 (D): CB 40.410 40.410 40.031 0.379 RESID 15 (D): H 8.316 8.316 9.061 -0.745 RESID 16 (D): N 117.774 117.774 119.691 -1.917 RESID 16 (D): HA 4.392 4.392 4.443 -0.051 RESID 16 (D): C 178.597 178.597 177.944 0.653 RESID 16 (D): CA 56.348 56.348 57.659 -1.311 RESID 16 (D): CB 39.883 39.883 41.015 -1.132 RESID 16 (D): H 8.449 8.449 8.293 0.156 RESID 17 (F): N 120.363 120.363 121.009 -0.646 RESID 17 (F): HA 4.068 4.068 4.120 -0.052 RESID 17 (F): C 176.755 176.755 176.840 -0.085 RESID 17 (F): CA 61.840 61.840 61.158 0.682 RESID 17 (F): CB 39.794 39.794 39.070 0.724 RESID 17 (F): H 7.931 7.931 7.946 -0.015 RESID 18 (V): N 110.180 110.180 117.301 -7.121 RESID 18 (V): HA 3.595 3.595 3.444 0.151 RESID 18 (V): C 178.434 178.434 177.720 0.714 RESID 18 (V): CA 64.697 64.697 66.745 -2.047 RESID 18 (V): CB 29.602 29.602 31.341 -1.739 RESID 18 (V): H 8.294 8.294 8.377 -0.083 RESID 19 (K): N 119.749 119.749 117.480 2.269 RESID 19 (K): HA 4.108 4.108 4.086 0.022 RESID 19 (K): C 179.796 179.796 178.630 1.166 RESID 19 (K): CA 58.320 58.320 57.988 0.332 RESID 19 (K): CB 31.918 31.918 32.059 -0.141 RESID 19 (K): H 7.382 7.382 8.049 -0.667 RESID 20 (K): N 121.187 121.187 119.833 1.354 RESID 20 (K): HA 4.071 4.071 4.152 -0.081 RESID 20 (K): C 179.071 179.071 178.393 0.678 RESID 20 (K): CA 57.347 57.347 58.082 -0.735 RESID 20 (K): CB 30.633 30.633 32.431 -1.798 RESID 20 (K): H 7.718 7.718 7.144 0.574 RESID 21 (I): N 109.363 109.363 112.549 -3.186 RESID 21 (I): HA 4.212 4.212 3.984 0.228 RESID 21 (I): C 176.366 176.366 176.383 -0.017 RESID 21 (I): CA 61.610 61.610 61.833 -0.223 RESID 21 (I): CB 36.968 36.968 38.163 -1.195 RESID 21 (I): H 7.591 7.591 7.700 -0.109 RESID 22 (G): N 107.961 107.961 108.359 -0.398 RESID 22 (G): C 174.877 174.877 174.522 0.355 RESID 22 (G): CA 45.510 45.510 44.696 0.814 RESID 22 (G): H 7.260 7.260 7.528 -0.268 RESID 23 (L): N 120.597 120.597 122.475 -1.878 RESID 23 (L): HA 4.207 4.207 4.362 -0.155 RESID 23 (L): CA 52.923 52.923 53.499 -0.576 RESID 23 (L): CB 42.241 42.241 42.737 -0.496 RESID 23 (L): H 7.314 7.314 7.753 -0.439 RESID 24 (P): HA 4.537 4.537 4.504 0.033 RESID 24 (P): C 177.702 177.702 177.321 0.381 RESID 24 (P): CA 61.891 61.891 62.344 -0.453 RESID 24 (P): CB 32.260 32.260 32.666 -0.406 RESID 25 (A): N 123.142 123.142 127.731 -4.589 RESID 25 (A): HA 3.935 3.935 4.007 -0.072 RESID 25 (A): C 179.461 179.461 179.341 0.120 RESID 25 (A): CA 55.314 55.314 55.517 -0.202 RESID 25 (A): CB 18.220 18.220 18.471 -0.251 RESID 25 (A): H 8.738 8.738 8.719 0.019 RESID 26 (D): N 115.440 115.440 117.980 -2.540 RESID 26 (D): HA 4.379 4.379 4.345 0.034 RESID 26 (D): C 179.291 179.291 178.777 0.514 RESID 26 (D): CA 56.015 56.015 57.598 -1.583 RESID 26 (D): CB 38.136 38.136 40.189 -2.053 RESID 26 (D): H 8.971 8.971 8.845 0.126 RESID 27 (K): N 122.292 122.292 118.987 3.305 RESID 27 (K): HA 4.160 4.160 4.333 -0.173 RESID 27 (K): C 177.758 177.758 178.692 -0.934 RESID 27 (K): CA 58.022 58.022 57.147 0.875 RESID 27 (K): CB 31.334 31.334 32.380 -1.046 RESID 27 (K): H 7.434 7.434 7.519 -0.085 RESID 28 (I): N 119.737 119.737 121.873 -2.136 RESID 28 (I): HA 3.586 3.586 3.764 -0.178 RESID 28 (I): C 180.386 180.386 177.758 2.628 RESID 28 (I): CA 65.027 65.027 65.569 -0.542 RESID 28 (I): CB 37.002 37.002 37.873 -0.871 RESID 28 (I): H 8.016 8.016 8.596 -0.580 RESID 29 (E): N 117.216 117.216 116.804 0.412 RESID 29 (E): HA 4.294 4.294 4.010 0.284 RESID 29 (E): C 179.024 179.024 178.912 0.112 RESID 29 (E): CA 58.139 58.139 58.602 -0.463 RESID 29 (E): CB 28.028 28.028 29.474 -1.446 RESID 29 (E): H 7.755 7.755 8.224 -0.469 RESID 30 (M): N 119.183 119.183 120.052 -0.869 RESID 30 (M): HA 4.194 4.194 4.345 -0.151 RESID 30 (M): C 177.683 177.683 176.970 0.713 RESID 30 (M): CA 58.150 58.150 56.548 1.602 RESID 30 (M): CB 33.162 33.162 32.865 0.297 RESID 30 (M): H 7.659 7.659 7.656 0.003 RESID 31 (G): N 102.603 102.603 103.483 -0.880 RESID 31 (G): C 172.264 172.264 172.921 -0.657 RESID 31 (G): CA 45.433 45.433 44.504 0.929 RESID 31 (G): H 7.839 7.839 8.420 -0.581 RESID 32 (R): N 121.453 121.453 121.650 -0.197 RESID 32 (R): HA 3.072 3.072 3.961 -0.888 RESID 32 (R): C 175.932 175.932 175.691 0.241 RESID 32 (R): CA 56.894 56.894 55.849 1.045 RESID 32 (R): CB 29.004 29.004 30.080 -1.076 RESID 32 (R): H 6.954 6.954 7.294 -0.340 RESID 33 (N): N 127.905 127.905 118.040 9.865 RESID 33 (N): HA 4.066 4.066 3.888 0.178 RESID 33 (N): C 173.939 173.939 173.923 0.016 RESID 33 (N): CA 53.539 53.539 53.715 -0.176 RESID 33 (N): CB 37.017 37.017 37.432 -0.415 RESID 33 (N): H 8.990 8.990 8.170 0.820 RESID 34 (C): N 116.649 116.649 117.963 -1.314 RESID 34 (C): HA 4.018 4.018 4.310 -0.292 RESID 34 (C): C 175.384 175.384 174.791 0.593 RESID 34 (C): CA 57.216 57.216 58.645 -1.429 RESID 34 (C): CB 27.200 27.200 29.165 -1.965 RESID 34 (C): H 7.443 7.443 7.396 0.047 RESID 35 (K): N 130.727 130.727 123.288 7.439 RESID 35 (K): HA 4.296 4.296 4.404 -0.108 RESID 35 (K): C 175.272 175.272 175.245 0.027 RESID 35 (K): CA 55.577 55.577 56.036 -0.459 RESID 35 (K): CB 29.487 29.487 31.532 -2.045 RESID 35 (K): H 8.691 8.691 8.352 0.339 RESID 36 (I): N 125.658 125.658 125.399 0.259 RESID 36 (I): HA 4.010 4.010 4.628 -0.618 RESID 36 (I): C 177.115 177.115 176.021 1.094 RESID 36 (I): CA 62.608 62.608 58.447 4.161 RESID 36 (I): CB 39.739 39.739 37.867 1.871 RESID 36 (I): H 7.658 7.658 7.971 -0.313 RESID 37 (V): N 130.730 130.730 128.496 2.234 RESID 37 (V): HA 5.105 5.105 5.212 -0.107 RESID 37 (V): C 175.295 175.295 176.285 -0.990 RESID 37 (V): CA 60.845 60.845 60.435 0.409 RESID 37 (V): CB 33.716 33.716 32.893 0.823 RESID 37 (V): H 7.909 7.909 8.783 -0.874 RESID 38 (T): N 127.066 127.066 124.237 2.829 RESID 38 (T): HA 5.405 5.405 5.247 0.158 RESID 38 (T): C 174.035 174.035 173.858 0.177 RESID 38 (T): CA 61.303 61.303 61.166 0.137 RESID 38 (T): CB 70.474 70.474 69.394 1.079 RESID 38 (T): H 9.393 9.393 9.328 0.065 RESID 39 (E): N 126.804 126.804 128.698 -1.894 RESID 39 (E): HA 5.216 5.216 4.629 0.587 RESID 39 (E): C 174.379 174.379 174.917 -0.538 RESID 39 (E): CA 54.232 54.232 55.811 -1.579 RESID 39 (E): CB 32.531 32.531 30.834 1.698 RESID 39 (E): H 9.728 9.728 8.965 0.763 RESID 40 (V): N 125.405 125.405 126.169 -0.764 RESID 40 (V): HA 4.859 4.859 5.213 -0.354 RESID 40 (V): C 176.139 176.139 175.251 0.888 RESID 40 (V): CA 60.091 60.091 60.765 -0.674 RESID 40 (V): CB 33.952 33.952 33.843 0.109 RESID 40 (V): H 9.326 9.326 8.878 0.448 RESID 41 (V): N 127.197 127.197 127.394 -0.197 RESID 41 (V): HA 4.144 4.144 4.439 -0.295 RESID 41 (V): C 173.604 173.604 174.122 -0.518 RESID 41 (V): CA 62.522 62.522 60.569 1.954 RESID 41 (V): CB 33.757 33.757 34.791 -1.034 RESID 41 (V): H 8.811 8.811 8.524 0.287 RESID 42 (Q): N 130.317 130.317 126.647 3.670 RESID 42 (Q): HA 4.430 4.430 4.187 0.243 RESID 42 (Q): C 174.239 174.239 174.763 -0.524 RESID 42 (Q): CA 52.960 52.960 54.891 -1.931 RESID 42 (Q): CB 29.877 29.877 29.874 0.003 RESID 42 (Q): H 8.345 8.345 8.739 -0.394 RESID 43 (N): N 125.513 125.513 124.726 0.787 RESID 43 (N): HA 4.826 4.826 4.968 -0.142 RESID 43 (N): C 175.350 175.350 175.187 0.163 RESID 43 (N): CA 51.303 51.303 52.177 -0.874 RESID 43 (N): CB 39.051 39.051 39.118 -0.067 RESID 43 (N): H 8.772 8.772 8.075 0.697 RESID 44 (G): N 115.694 115.694 112.275 3.419 RESID 44 (G): C 173.199 173.199 173.771 -0.572 RESID 44 (G): CA 46.964 46.964 45.671 1.293 RESID 44 (G): H 9.187 9.187 9.232 -0.045 RESID 45 (N): N 125.520 125.520 123.917 1.603 RESID 45 (N): HA 4.991 4.991 4.938 0.053 RESID 45 (N): C 173.822 173.822 173.051 0.771 RESID 45 (N): CA 52.215 52.215 52.430 -0.215 RESID 45 (N): CB 38.700 38.700 40.066 -1.365 RESID 45 (N): H 8.854 8.854 8.441 0.413 RESID 46 (D): N 120.842 120.842 120.368 0.474 RESID 46 (D): HA 5.185 5.185 5.269 -0.084 RESID 46 (D): C 174.705 174.705 174.294 0.411 RESID 46 (D): CA 53.658 53.658 52.976 0.682 RESID 46 (D): CB 41.025 41.025 41.995 -0.970 RESID 46 (D): H 7.921 7.921 7.239 0.682 RESID 47 (F): N 121.470 121.470 124.912 -3.442 RESID 47 (F): HA 5.161 5.161 5.323 -0.162 RESID 47 (F): C 177.125 177.125 175.526 1.599 RESID 47 (F): CA 56.591 56.591 55.632 0.959 RESID 47 (F): CB 44.035 44.035 41.961 2.074 RESID 47 (F): H 9.263 9.263 8.384 0.879 RESID 48 (T): N 116.950 116.950 113.705 3.245 RESID 48 (T): HA 4.861 4.861 4.962 -0.101 RESID 48 (T): C 172.499 172.499 173.974 -1.475 RESID 48 (T): CA 62.943 62.943 60.798 2.144 RESID 48 (T): CB 70.360 70.360 70.709 -0.349 RESID 48 (T): H 8.831 8.831 8.376 0.455 RESID 49 (W): N 132.266 132.266 126.335 5.931 RESID 49 (W): HA 4.955 4.955 5.081 -0.126 RESID 49 (W): C 175.842 175.842 174.829 1.013 RESID 49 (W): CA 57.286 57.286 56.101 1.185 RESID 49 (W): CB 31.894 31.894 32.687 -0.793 RESID 49 (W): H 9.914 9.914 9.530 0.384 RESID 50 (T): N 131.707 131.707 123.714 7.993 RESID 50 (T): HA 5.928 5.928 4.768 1.160 RESID 50 (T): C 173.408 173.408 173.901 -0.493 RESID 50 (T): CA 60.993 60.993 61.775 -0.782 RESID 50 (T): CB 70.957 70.957 69.469 1.488 RESID 50 (T): H 9.524 9.524 8.489 1.035 RESID 51 (Q): N 124.680 124.680 127.417 -2.737 RESID 51 (Q): HA 5.056 5.056 5.417 -0.361 RESID 51 (Q): C 175.328 175.328 175.333 -0.005 RESID 51 (Q): CA 56.309 56.309 53.897 2.412 RESID 51 (Q): CB 29.046 29.046 29.903 -0.857 RESID 51 (Q): H 9.456 9.456 9.210 0.246 RESID 52 (H): N 122.268 122.268 124.556 -2.288 RESID 52 (H): HA 5.051 5.051 4.888 0.163 RESID 52 (H): C 174.819 174.819 173.945 0.874 RESID 52 (H): CA 54.039 54.039 54.989 -0.950 RESID 52 (H): CB 29.432 29.432 31.568 -2.136 RESID 52 (H): H 9.534 9.534 9.228 0.306 RESID 53 (F): N 129.837 129.837 126.628 3.209 RESID 53 (F): HA 4.584 4.584 4.891 -0.307 RESID 53 (F): CA 56.312 56.312 54.166 2.146 RESID 53 (F): CB 40.660 40.660 41.014 -0.354 RESID 53 (F): H 8.641 8.641 8.310 0.331 RESID 54 (P): HA 4.291 4.291 4.317 -0.026 RESID 54 (P): C 177.389 177.389 176.615 0.774 RESID 54 (P): CA 63.569 63.569 63.657 -0.089 RESID 54 (P): CB 30.471 30.471 31.017 -0.546 RESID 55 (G): N 113.867 113.867 112.843 1.024 RESID 55 (G): C 175.164 175.164 174.132 1.032 RESID 55 (G): CA 45.258 45.258 45.128 0.130 RESID 55 (G): H 8.926 8.926 8.570 0.356 RESID 56 (G): N 108.877 108.877 108.192 0.685 RESID 56 (G): C 174.054 174.054 172.722 1.332 RESID 56 (G): CA 44.534 44.534 44.619 -0.085 RESID 56 (G): H 8.426 8.426 7.962 0.464 RESID 57 (R): N 123.871 123.871 119.360 4.511 RESID 57 (R): HA 4.483 4.483 4.489 -0.006 RESID 57 (R): C 176.728 176.728 176.094 0.634 RESID 57 (R): CA 56.217 56.217 55.827 0.390 RESID 57 (R): CB 31.388 31.388 30.742 0.646 RESID 57 (R): H 8.474 8.474 8.334 0.140 RESID 58 (T): N 122.156 122.156 116.411 5.745 RESID 58 (T): HA 5.299 5.299 4.865 0.434 RESID 58 (T): C 174.092 174.092 174.680 -0.588 RESID 58 (T): CA 62.125 62.125 60.933 1.192 RESID 58 (T): CB 70.339 70.339 70.268 0.071 RESID 58 (T): H 8.818 8.818 8.419 0.399 RESID 59 (T): N 127.287 127.287 121.827 5.460 RESID 59 (T): HA 4.505 4.505 4.648 -0.143 RESID 59 (T): C 172.626 172.626 173.094 -0.468 RESID 59 (T): CA 62.163 62.163 61.801 0.362 RESID 59 (T): CB 70.565 70.565 71.178 -0.613 RESID 59 (T): H 9.281 9.281 8.775 0.506 RESID 60 (T): N 123.658 123.658 123.784 -0.126 RESID 60 (T): HA 5.105 5.105 4.911 0.194 RESID 60 (T): C 172.453 172.453 173.594 -1.141 RESID 60 (T): CA 61.277 61.277 61.440 -0.163 RESID 60 (T): CB 70.432 70.432 70.062 0.370 RESID 60 (T): H 8.952 8.952 8.535 0.417 RESID 61 (N): N 124.292 124.292 125.559 -1.267 RESID 61 (N): HA 5.384 5.384 5.173 0.211 RESID 61 (N): C 173.609 173.609 173.925 -0.316 RESID 61 (N): CA 52.190 52.190 52.236 -0.046 RESID 61 (N): CB 43.987 43.987 42.966 1.021 RESID 61 (N): H 8.848 8.848 9.059 -0.211 RESID 62 (S): N 118.046 118.046 116.197 1.849 RESID 62 (S): HA 5.659 5.659 5.195 0.464 RESID 62 (S): C 172.545 172.545 173.047 -0.502 RESID 62 (S): CA 56.974 56.974 57.543 -0.569 RESID 62 (S): CB 64.719 64.719 65.042 -0.323 RESID 62 (S): H 8.986 8.986 8.460 0.526 RESID 63 (F): N 118.769 118.769 120.683 -1.914 RESID 63 (F): HA 5.016 5.016 5.055 -0.039 RESID 63 (F): C 172.500 172.500 173.376 -0.876 RESID 63 (F): CA 55.793 55.793 56.692 -0.899 RESID 63 (F): CB 39.459 39.459 41.675 -2.216 RESID 63 (F): H 8.514 8.514 8.465 0.049 RESID 64 (T): N 120.318 120.318 117.980 2.338 RESID 64 (T): HA 5.617 5.617 5.018 0.599 RESID 64 (T): C 175.240 175.240 174.626 0.614 RESID 64 (T): CA 60.409 60.409 61.268 -0.859 RESID 64 (T): CB 71.213 71.213 70.514 0.699 RESID 64 (T): H 9.743 9.743 8.728 1.015 RESID 65 (I): N 127.640 127.640 127.432 0.208 RESID 65 (I): HA 4.089 4.089 3.923 0.166 RESID 65 (I): C 176.477 176.477 177.539 -1.062 RESID 65 (I): CA 59.299 59.299 61.532 -2.232 RESID 65 (I): CB 35.445 35.445 36.467 -1.022 RESID 65 (I): H 8.961 8.961 8.915 0.046 RESID 66 (D): N 117.361 117.361 124.939 -7.578 RESID 66 (D): HA 4.080 4.080 4.198 -0.118 RESID 66 (D): C 174.730 174.730 174.375 0.355 RESID 66 (D): CA 57.150 57.150 55.861 1.288 RESID 66 (D): CB 38.442 38.442 40.628 -2.186 RESID 66 (D): H 9.264 9.264 9.292 -0.028 RESID 67 (K): N 121.171 121.171 118.613 2.558 RESID 67 (K): HA 4.805 4.805 4.614 0.191 RESID 67 (K): C 175.115 175.115 174.836 0.279 RESID 67 (K): CA 53.900 53.900 54.646 -0.746 RESID 67 (K): CB 34.256 34.256 35.615 -1.359 RESID 67 (K): H 8.185 8.185 7.726 0.459 RESID 68 (E): N 130.373 130.373 125.818 4.555 RESID 68 (E): HA 4.194 4.194 4.383 -0.189 RESID 68 (E): C 175.449 175.449 175.705 -0.256 RESID 68 (E): CA 58.343 58.343 57.318 1.025 RESID 68 (E): H 8.879 8.879 8.755 0.124 RESID 69 (A): N 130.113 130.113 128.605 1.508 RESID 69 (A): HA 4.924 4.924 4.622 0.302 RESID 69 (A): C 175.797 175.797 175.255 0.542 RESID 69 (A): CA 50.151 50.151 50.619 -0.468 RESID 69 (A): CB 22.239 22.239 23.119 -0.880 RESID 69 (A): H 8.864 8.864 9.005 -0.141 RESID 70 (D): N 120.889 120.889 121.458 -0.569 RESID 70 (D): HA 4.852 4.852 5.087 -0.235 RESID 70 (D): C 175.541 175.541 175.481 0.060 RESID 70 (D): CA 54.211 54.211 54.569 -0.358 RESID 70 (D): CB 41.052 41.052 41.575 -0.523 RESID 70 (D): H 8.319 8.319 8.599 -0.280 RESID 71 (M): N 125.005 125.005 122.678 2.327 RESID 71 (M): HA 4.743 4.743 5.166 -0.423 RESID 71 (M): C 174.047 174.047 174.141 -0.094 RESID 71 (M): CA 54.265 54.265 53.848 0.417 RESID 71 (M): CB 39.844 39.844 37.473 2.371 RESID 71 (M): H 8.796 8.796 8.673 0.123 RESID 72 (E): N 118.909 118.909 119.862 -0.953 RESID 72 (E): HA 5.613 5.613 5.432 0.181 RESID 72 (E): C 176.109 176.109 175.439 0.670 RESID 72 (E): CA 53.790 53.790 54.606 -0.816 RESID 72 (E): CB 33.986 33.986 33.937 0.049 RESID 72 (E): H 9.225 9.225 9.030 0.195 RESID 73 (T): N 109.667 109.667 115.179 -5.512 RESID 73 (T): HA 4.538 4.538 4.655 -0.117 RESID 73 (T): C 176.660 176.660 176.186 0.474 RESID 73 (T): CA 59.666 59.666 60.292 -0.626 RESID 73 (T): CB 69.710 69.710 70.298 -0.588 RESID 73 (T): H 8.904 8.904 8.867 0.037 RESID 74 (M): N 117.519 117.519 119.629 -2.110 RESID 74 (M): HA 4.776 4.776 4.334 0.442 RESID 74 (M): C 176.641 176.641 176.562 0.079 RESID 74 (M): CA 58.631 58.631 57.325 1.306 RESID 74 (M): H 8.206 8.206 8.500 -0.294 RESID 75 (G): N 103.810 103.810 104.117 -0.307 RESID 75 (G): C 173.956 173.956 174.937 -0.981 RESID 75 (G): CA 43.728 43.728 44.511 -0.783 RESID 75 (G): H 8.067 8.067 7.548 0.519 RESID 76 (G): N 108.498 108.498 109.083 -0.585 RESID 76 (G): C 173.267 173.267 174.073 -0.806 RESID 76 (G): CA 44.563 44.563 44.678 -0.115 RESID 76 (G): H 7.702 7.702 7.634 0.068 RESID 77 (R): N 121.161 121.161 120.324 0.837 RESID 77 (R): HA 4.348 4.348 4.571 -0.223 RESID 77 (R): C 176.083 176.083 175.083 1.000 RESID 77 (R): CA 55.350 55.350 54.728 0.622 RESID 77 (R): CB 30.904 30.904 31.927 -1.023 RESID 77 (R): H 7.328 7.328 7.640 -0.312 RESID 78 (K): N 126.790 126.790 125.653 1.137 RESID 78 (K): HA 5.147 5.147 5.083 0.064 RESID 78 (K): C 176.961 176.961 176.084 0.877 RESID 78 (K): CA 55.487 55.487 55.871 -0.384 RESID 78 (K): CB 32.769 32.769 33.308 -0.539 RESID 78 (K): H 8.771 8.771 8.699 0.072 RESID 79 (F): N 119.480 119.480 122.085 -2.605 RESID 79 (F): HA 4.898 4.898 5.018 -0.120 RESID 79 (F): C 171.587 171.587 173.450 -1.863 RESID 79 (F): CA 55.817 55.817 56.086 -0.269 RESID 79 (F): CB 40.702 40.702 41.926 -1.224 RESID 79 (F): H 8.794 8.794 8.439 0.355 RESID 80 (K): N 119.760 119.760 119.795 -0.035 RESID 80 (K): HA 5.460 5.460 5.445 0.015 RESID 80 (K): C 176.538 176.538 175.745 0.793 RESID 80 (K): CA 53.988 53.988 54.997 -1.009 RESID 80 (K): CB 35.754 35.754 35.131 0.623 RESID 80 (K): H 8.414 8.414 8.485 -0.071 RESID 81 (A): N 121.171 121.171 127.268 -6.097 RESID 81 (A): HA 4.738 4.738 4.668 0.070 RESID 81 (A): C 175.290 175.290 175.263 0.027 RESID 81 (A): CA 51.262 51.262 50.830 0.432 RESID 81 (A): CB 22.568 22.568 22.200 0.368 RESID 81 (A): H 8.525 8.525 8.529 -0.004 RESID 82 (T): N 117.970 117.970 116.392 1.578 RESID 82 (T): HA 4.292 4.292 4.710 -0.418 RESID 82 (T): C 172.556 172.556 173.755 -1.199 RESID 82 (T): CA 61.640 61.640 61.576 0.064 RESID 82 (T): CB 68.485 68.485 69.819 -1.334 RESID 82 (T): H 8.448 8.448 8.381 0.067 RESID 83 (V): N 131.564 131.564 124.464 7.100 RESID 83 (V): HA 3.784 3.784 4.577 -0.793 RESID 83 (V): C 174.167 174.167 174.322 -0.155 RESID 83 (V): CA 62.059 62.059 60.959 1.100 RESID 83 (V): CB 31.076 31.076 33.884 -2.808 RESID 83 (V): H 9.722 9.722 7.960 1.762 RESID 84 (K): N 125.930 125.930 123.621 2.309 RESID 84 (K): HA 4.851 4.851 4.744 0.107 RESID 84 (K): C 175.025 175.025 174.100 0.925 RESID 84 (K): CA 54.213 54.213 54.304 -0.091 RESID 84 (K): CB 35.076 35.076 35.755 -0.679 RESID 84 (K): H 8.541 8.541 9.149 -0.608 RESID 85 (M): N 119.366 119.366 119.607 -0.241 RESID 85 (M): HA 5.517 5.517 5.093 0.424 RESID 85 (M): C 175.698 175.698 175.668 0.030 RESID 85 (M): CA 54.256 54.256 54.907 -0.651 RESID 85 (M): CB 35.406 35.406 36.517 -1.111 RESID 85 (M): H 8.992 8.992 8.456 0.536 RESID 86 (E): N 125.741 125.741 123.134 2.607 RESID 86 (E): HA 4.654 4.654 4.609 0.045 RESID 86 (E): C 177.223 177.223 176.626 0.597 RESID 86 (E): CA 54.213 54.213 55.073 -0.860 RESID 86 (E): CB 31.578 31.578 28.720 2.858 RESID 86 (E): H 9.063 9.063 9.268 -0.205 RESID 87 (G): N 117.720 117.720 111.242 6.478 RESID 87 (G): C 175.275 175.275 175.504 -0.229 RESID 87 (G): CA 46.902 46.902 44.573 2.329 RESID 87 (G): H 9.300 9.300 8.510 0.790 RESID 88 (G): N 109.070 109.070 105.566 3.504 RESID 88 (G): C 172.863 172.863 173.985 -1.122 RESID 88 (G): CA 44.853 44.853 45.033 -0.180 RESID 88 (G): H 8.739 8.739 8.405 0.334 RESID 89 (K): N 120.150 120.150 119.140 1.010 RESID 89 (K): HA 5.113 5.113 5.141 -0.028 RESID 89 (K): C 175.487 175.487 175.667 -0.180 RESID 89 (K): CA 54.363 54.363 54.544 -0.181 RESID 89 (K): CB 33.753 33.753 34.278 -0.525 RESID 89 (K): H 7.853 7.853 7.626 0.227 RESID 90 (I): N 124.537 124.537 126.415 -1.878 RESID 90 (I): HA 4.489 4.489 4.380 0.110 RESID 90 (I): C 175.679 175.679 174.770 0.909 RESID 90 (I): CA 60.930 60.930 61.447 -0.517 RESID 90 (I): CB 38.367 38.367 37.649 0.718 RESID 90 (I): H 9.081 9.081 8.658 0.423 RESID 91 (V): N 124.871 124.871 128.384 -3.513 RESID 91 (V): HA 4.591 4.591 4.875 -0.284 RESID 91 (V): C 173.890 173.890 173.315 0.575 RESID 91 (V): CA 60.743 60.743 58.863 1.880 RESID 91 (V): CB 35.279 35.279 35.670 -0.391 RESID 91 (V): H 8.786 8.786 8.712 0.074 RESID 92 (A): N 129.590 129.590 130.834 -1.244 RESID 92 (A): HA 4.563 4.563 4.582 -0.019 RESID 92 (A): C 173.855 173.855 175.242 -1.387 RESID 92 (A): CA 49.864 49.864 49.927 -0.063 RESID 92 (A): CB 21.948 21.948 22.013 -0.065 RESID 92 (A): H 9.228 9.228 8.957 0.271 RESID 93 (D): N 121.654 121.654 121.209 0.445 RESID 93 (D): HA 5.342 5.342 4.709 0.633 RESID 93 (D): C 173.521 173.521 174.484 -0.963 RESID 93 (D): CA 53.658 53.658 53.595 0.063 RESID 93 (D): CB 44.462 44.462 41.989 2.473 RESID 93 (D): H 8.326 8.326 7.745 0.581 RESID 94 (F): N 122.296 122.296 122.973 -0.677 RESID 94 (F): HA 5.024 5.024 4.796 0.228 RESID 94 (F): CA 53.952 53.952 55.484 -1.532 RESID 94 (F): CB 38.958 38.958 42.564 -3.606 RESID 94 (F): H 8.776 8.776 7.803 0.973 RESID 95 (P): HA 4.396 4.396 4.575 -0.179 RESID 95 (P): C 177.375 177.375 177.000 0.375 RESID 95 (P): CA 64.386 64.386 63.870 0.516 RESID 95 (P): CB 30.432 30.432 31.423 -0.991 RESID 96 (N): N 120.924 120.924 120.841 0.083 RESID 96 (N): HA 4.619 4.619 4.350 0.269 RESID 96 (N): C 174.189 174.189 173.398 0.791 RESID 96 (N): CA 53.442 53.442 54.419 -0.977 RESID 96 (N): CB 38.069 38.069 37.802 0.267 RESID 96 (N): H 9.183 9.183 9.090 0.093 RESID 97 (Y): N 120.943 120.943 119.041 1.902 RESID 97 (Y): HA 4.804 4.804 5.593 -0.789 RESID 97 (Y): C 172.713 172.713 173.566 -0.853 RESID 97 (Y): CA 59.314 59.314 57.023 2.292 RESID 97 (Y): CB 40.512 40.512 41.296 -0.784 RESID 97 (Y): H 8.066 8.066 7.556 0.510 RESID 98 (H): N 128.370 128.370 128.132 0.238 RESID 98 (H): HA 5.466 5.466 5.128 0.338 RESID 98 (H): C 172.821 172.821 173.441 -0.620 RESID 98 (H): CA 54.311 54.311 54.484 -0.173 RESID 98 (H): CB 31.053 31.053 31.863 -0.809 RESID 98 (H): H 8.786 8.786 8.628 0.158 RESID 99 (H): N 130.146 130.146 129.683 0.463 RESID 99 (H): HA 5.689 5.689 5.740 -0.051 RESID 99 (H): C 173.405 173.405 174.132 -0.727 RESID 99 (H): CA 55.101 55.101 54.254 0.848 RESID 99 (H): CB 34.888 34.888 31.660 3.228 RESID 99 (H): H 8.963 8.963 8.475 0.488 RESID 100 (T): N 117.843 117.843 118.743 -0.900 RESID 100 (T): HA 5.597 5.597 5.537 0.060 RESID 100 (T): C 172.563 172.563 172.602 -0.039 RESID 100 (T): CA 57.863 57.863 59.231 -1.368 RESID 100 (T): CB 71.830 71.830 72.282 -0.452 RESID 100 (T): H 8.871 8.871 8.705 0.166 RESID 101 (A): N 121.591 121.591 123.935 -2.344 RESID 101 (A): HA 5.318 5.318 5.231 0.087 RESID 101 (A): C 175.540 175.540 175.339 0.201 RESID 101 (A): CA 50.320 50.320 50.402 -0.082 RESID 101 (A): CB 22.819 22.819 22.145 0.674 RESID 101 (A): H 8.825 8.825 8.788 0.037 RESID 102 (E): N 118.491 118.491 120.375 -1.884 RESID 102 (E): HA 5.194 5.194 5.076 0.118 RESID 102 (E): C 172.497 172.497 174.146 -1.649 RESID 102 (E): CA 53.879 53.879 54.893 -1.014 RESID 102 (E): H 8.785 8.785 8.297 0.488 RESID 103 (I): N 121.813 121.813 120.700 1.113 RESID 103 (I): HA 5.129 5.129 5.228 -0.099 RESID 103 (I): C 177.119 177.119 176.019 1.100 RESID 103 (I): CA 56.631 56.631 59.270 -2.639 RESID 103 (I): CB 34.564 34.564 38.271 -3.707 RESID 103 (I): H 8.442 8.442 8.499 -0.057 RESID 104 (S): N 122.295 122.295 123.643 -1.348 RESID 104 (S): HA 4.783 4.783 4.652 0.131 RESID 104 (S): CA 55.521 55.521 57.616 -2.095 RESID 104 (S): CB 63.426 63.426 64.392 -0.966 RESID 104 (S): H 9.119 9.119 9.095 0.024 RESID 105 (G): C 175.730 175.730 175.214 0.516 RESID 105 (G): CA 46.925 46.925 44.952 1.973 RESID 106 (G): N 105.123 105.123 104.890 0.233 RESID 106 (G): C 173.229 173.229 173.206 0.023 RESID 106 (G): CA 44.771 44.771 45.213 -0.442 RESID 106 (G): H 8.476 8.476 8.472 0.004 RESID 107 (K): N 119.187 119.187 118.042 1.145 RESID 107 (K): HA 4.856 4.856 4.804 0.052 RESID 107 (K): C 174.072 174.072 174.449 -0.377 RESID 107 (K): CA 54.240 54.240 54.714 -0.473 RESID 107 (K): CB 34.508 34.508 35.972 -1.464 RESID 107 (K): H 7.639 7.639 7.349 0.290 RESID 108 (L): N 122.725 122.725 125.235 -2.510 RESID 108 (L): HA 4.793 4.793 5.098 -0.305 RESID 108 (L): C 174.906 174.906 174.567 0.339 RESID 108 (L): CA 54.275 54.275 53.689 0.586 RESID 108 (L): CB 42.801 42.801 42.934 -0.133 RESID 108 (L): H 8.481 8.481 9.066 -0.585 RESID 109 (V): N 130.844 130.844 128.012 2.832 RESID 109 (V): HA 4.953 4.953 5.163 -0.210 RESID 109 (V): C 176.004 176.004 173.948 2.056 RESID 109 (V): CA 61.541 61.541 59.749 1.792 RESID 109 (V): CB 32.721 32.721 34.900 -2.179 RESID 109 (V): H 9.391 9.391 8.919 0.472 RESID 110 (E): N 130.618 130.618 129.625 0.993 RESID 110 (E): HA 5.393 5.393 5.118 0.275 RESID 110 (E): C 175.537 175.537 175.372 0.165 RESID 110 (E): CA 53.476 53.476 54.898 -1.422 RESID 110 (E): H 9.386 9.386 8.426 0.960 RESID 111 (I): N 126.952 126.952 125.706 1.246 RESID 111 (I): HA 4.910 4.910 4.637 0.273 RESID 111 (I): C 175.156 175.156 174.737 0.419 RESID 111 (I): CA 59.562 59.562 60.070 -0.508 RESID 111 (I): CB 39.029 39.029 40.313 -1.284 RESID 111 (I): H 8.912 8.912 8.782 0.130 RESID 112 (S): N 125.389 125.389 124.350 1.039 RESID 112 (S): HA 5.524 5.524 5.520 0.004 RESID 112 (S): C 172.120 172.120 173.623 -1.503 RESID 112 (S): CA 55.756 55.756 56.594 -0.839 RESID 112 (S): CB 64.025 64.025 65.132 -1.107 RESID 112 (S): H 9.495 9.495 9.088 0.406 RESID 113 (T): N 119.329 119.329 122.536 -3.207 RESID 113 (T): HA 5.633 5.633 5.464 0.169 RESID 113 (T): C 174.911 174.911 173.807 1.104 RESID 113 (T): CA 60.362 60.362 61.142 -0.780 RESID 113 (T): CB 70.377 70.377 70.617 -0.240 RESID 113 (T): H 9.274 9.274 8.860 0.414 RESID 114 (S): N 121.027 121.027 121.485 -0.458 RESID 114 (S): HA 4.479 4.479 5.360 -0.881 RESID 114 (S): C 174.507 174.507 174.261 0.246 RESID 114 (S): CA 57.423 57.423 57.572 -0.149 RESID 114 (S): CB 64.798 64.798 64.799 -0.001 RESID 114 (S): H 8.657 8.657 8.778 -0.121 RESID 115 (S): N 122.405 122.405 121.688 0.717 RESID 115 (S): HA 4.092 4.092 4.208 -0.116 RESID 115 (S): C 174.387 174.387 174.544 -0.157 RESID 115 (S): CA 58.417 58.417 59.605 -1.188 RESID 115 (S): CB 61.860 61.860 61.484 0.376 RESID 115 (S): H 9.265 9.265 9.233 0.032 RESID 116 (G): N 103.741 103.741 103.453 0.288 RESID 116 (G): C 173.618 173.618 174.283 -0.665 RESID 116 (G): CA 44.584 44.584 44.773 -0.189 RESID 116 (G): H 8.730 8.730 8.421 0.309 RESID 117 (V): N 123.819 123.819 124.136 -0.317 RESID 117 (V): HA 4.242 4.242 4.004 0.238 RESID 117 (V): C 173.712 173.712 175.175 -1.463 RESID 117 (V): CA 61.946 61.946 62.992 -1.046 RESID 117 (V): CB 32.244 32.244 32.531 -0.287 RESID 117 (V): H 8.177 8.177 7.514 0.663 RESID 118 (V): N 127.074 127.074 127.624 -0.550 RESID 118 (V): HA 4.519 4.519 4.327 0.192 RESID 118 (V): C 174.793 174.793 174.962 -0.169 RESID 118 (V): CA 61.227 61.227 61.338 -0.111 RESID 118 (V): CB 32.503 32.503 32.210 0.293 RESID 118 (V): H 8.441 8.441 8.454 -0.013 RESID 119 (Y): N 131.178 131.178 130.799 0.379 RESID 119 (Y): HA 5.095 5.095 4.932 0.163 RESID 119 (Y): C 173.029 173.029 173.271 -0.242 RESID 119 (Y): CA 54.862 54.862 55.594 -0.732 RESID 119 (Y): CB 40.213 40.213 40.789 -0.576 RESID 119 (Y): H 9.315 9.315 9.156 0.159 RESID 120 (K): N 126.654 126.654 126.922 -0.268 RESID 120 (K): HA 4.922 4.922 5.222 -0.300 RESID 120 (K): C 173.813 173.813 174.642 -0.829 RESID 120 (K): CA 53.685 53.685 53.972 -0.287 RESID 120 (K): CB 36.014 36.014 36.817 -0.803 RESID 120 (K): H 7.342 7.342 8.728 -1.386 RESID 121 (R): N 124.124 124.124 120.488 3.636 RESID 121 (R): HA 4.798 4.798 5.002 -0.204 RESID 121 (R): C 174.874 174.874 174.626 0.248 RESID 121 (R): CB 34.257 34.257 33.475 0.782 RESID 121 (R): H 9.087 9.087 8.620 0.467 RESID 122 (T): N 122.859 122.859 122.296 0.563 RESID 122 (T): HA 5.224 5.224 5.175 0.049 RESID 122 (T): C 174.321 174.321 174.062 0.259 RESID 122 (T): CA 62.177 62.177 61.801 0.376 RESID 122 (T): CB 69.459 69.459 70.170 -0.711 RESID 122 (T): H 9.358 9.358 9.009 0.349 RESID 123 (S): N 123.389 123.389 123.005 0.384 RESID 123 (S): HA 5.196 5.196 5.458 -0.262 RESID 123 (S): C 172.464 172.464 173.559 -1.095 RESID 123 (S): CA 57.571 57.571 57.392 0.179 RESID 123 (S): CB 65.697 65.697 66.418 -0.721 RESID 123 (S): H 9.749 9.749 9.415 0.334 RESID 124 (K): N 125.058 125.058 123.243 1.815 RESID 124 (K): HA 4.681 4.681 4.516 0.165 RESID 124 (K): C 175.141 175.141 175.800 -0.659 RESID 124 (K): CA 54.444 54.444 55.762 -1.318 RESID 124 (K): CB 33.492 33.492 33.762 -0.270 RESID 124 (K): H 8.808 8.808 8.675 0.133 RESID 125 (K): N 126.114 126.114 123.148 2.966 RESID 125 (K): HA 4.367 4.367 4.933 -0.566 RESID 125 (K): C 176.828 176.828 175.553 1.275 RESID 125 (K): CA 56.752 56.752 55.229 1.523 RESID 125 (K): CB 32.912 32.912 32.724 0.188 RESID 125 (K): H 9.215 9.215 8.519 0.696 RESID 126 (I): N 125.207 125.207 124.430 0.777 RESID 126 (I): HA 4.302 4.302 4.575 -0.273 RESID 126 (I): C 175.240 175.240 173.645 1.595 RESID 126 (I): CA 60.067 60.067 59.773 0.294 RESID 126 (I): CB 38.611 38.611 41.842 -3.231 RESID 126 (I): H 8.777 8.777 8.650 0.127 N HA C CA CB H RESID 3 (T): 2.119 -0.334 -0.780 -0.124 0.201 -0.213 RESID 4 (G): 1.720 ----- -2.501 -0.085 ----- 0.142 RESID 5 (K): -0.013 0.055 -0.550 -0.241 0.056 -0.035 RESID 6 (Y): -0.046 -0.246 -0.968 -0.944 -0.714 0.814 RESID 7 (E): 0.650 -0.117 -0.654 0.095 -0.833 0.860 RESID 8 (F): 1.999 0.315 -1.928 -0.295 1.097 -0.660 RESID 9 (E): 1.869 0.060 -0.749 0.126 0.359 0.607 RESID 10 (S): -1.726 -0.268 -0.901 0.606 -1.536 -0.190 RESID 11 (D): -0.857 0.179 -0.125 -1.863 ----- 0.227 RESID 12 (E): -2.439 0.148 -0.415 ----- 0.083 -0.565 RESID 13 (N): -2.863 0.249 0.156 -1.247 -0.210 -0.040 RESID 14 (Y): -2.259 0.010 -0.098 -0.330 0.447 0.829 RESID 15 (D): -2.923 -0.292 -0.155 -0.842 0.379 -0.745 RESID 16 (D): -1.917 -0.051 0.653 -1.311 -1.132 0.156 RESID 17 (F): -0.646 -0.052 -0.085 0.682 0.724 -0.015 RESID 18 (V): -7.121 0.151 0.714 -2.047 -1.739 -0.083 RESID 19 (K): 2.269 0.022 1.166 0.332 -0.141 -0.667 RESID 20 (K): 1.354 -0.081 0.678 -0.735 -1.798 0.574 RESID 21 (I): -3.186 0.228 -0.017 -0.223 -1.195 -0.109 RESID 22 (G): -0.398 ----- 0.355 0.814 ----- -0.268 RESID 23 (L): -1.878 -0.155 ----- -0.576 -0.496 -0.439 RESID 24 (P): ----- 0.033 0.381 -0.453 -0.406 ----- RESID 25 (A): -4.589 -0.072 0.120 -0.202 -0.251 0.019 RESID 26 (D): -2.540 0.034 0.514 -1.583 -2.053 0.126 RESID 27 (K): 3.305 -0.173 -0.934 0.875 -1.046 -0.085 RESID 28 (I): -2.136 -0.178 2.628 -0.542 -0.871 -0.580 RESID 29 (E): 0.412 0.284 0.112 -0.463 -1.446 -0.469 RESID 30 (M): -0.869 -0.151 0.713 1.602 0.297 0.003 RESID 31 (G): -0.880 ----- -0.657 0.929 ----- -0.581 RESID 32 (R): -0.197 -0.888 0.241 1.045 -1.076 -0.340 RESID 33 (N): 9.865 0.178 0.016 -0.176 -0.415 0.820 RESID 34 (C): -1.314 -0.292 0.593 -1.429 -1.965 0.047 RESID 35 (K): 7.439 -0.108 0.027 -0.459 -2.045 0.339 RESID 36 (I): 0.259 -0.618 1.094 4.161 1.871 -0.313 RESID 37 (V): 2.234 -0.107 -0.990 0.409 0.823 -0.874 RESID 38 (T): 2.829 0.158 0.177 0.137 1.079 0.065 RESID 39 (E): -1.894 0.587 -0.538 -1.579 1.698 0.763 RESID 40 (V): -0.764 -0.354 0.888 -0.674 0.109 0.448 RESID 41 (V): -0.197 -0.295 -0.518 1.954 -1.034 0.287 RESID 42 (Q): 3.670 0.243 -0.524 -1.931 0.003 -0.394 RESID 43 (N): 0.787 -0.142 0.163 -0.874 -0.067 0.697 RESID 44 (G): 3.419 ----- -0.572 1.293 ----- -0.045 RESID 45 (N): 1.603 0.053 0.771 -0.215 -1.365 0.413 RESID 46 (D): 0.474 -0.084 0.411 0.682 -0.970 0.682 RESID 47 (F): -3.442 -0.162 1.599 0.959 2.074 0.879 RESID 48 (T): 3.245 -0.101 -1.475 2.144 -0.349 0.455 RESID 49 (W): 5.931 -0.126 1.013 1.185 -0.793 0.384 RESID 50 (T): 7.993 1.160 -0.493 -0.782 1.488 1.035 RESID 51 (Q): -2.737 -0.361 -0.005 2.412 -0.857 0.246 RESID 52 (H): -2.288 0.163 0.874 -0.950 -2.136 0.306 RESID 53 (F): 3.209 -0.307 ----- 2.146 -0.354 0.331 RESID 54 (P): ----- -0.026 0.774 -0.089 -0.546 ----- RESID 55 (G): 1.024 ----- 1.032 0.130 ----- 0.356 RESID 56 (G): 0.685 ----- 1.332 -0.085 ----- 0.464 RESID 57 (R): 4.511 -0.006 0.634 0.390 0.646 0.140 RESID 58 (T): 5.745 0.434 -0.588 1.192 0.071 0.399 RESID 59 (T): 5.460 -0.143 -0.468 0.362 -0.613 0.506 RESID 60 (T): -0.126 0.194 -1.141 -0.163 0.370 0.417 RESID 61 (N): -1.267 0.211 -0.316 -0.046 1.021 -0.211 RESID 62 (S): 1.849 0.464 -0.502 -0.569 -0.323 0.526 RESID 63 (F): -1.914 -0.039 -0.876 -0.899 -2.216 0.049 RESID 64 (T): 2.338 0.599 0.614 -0.859 0.699 1.015 RESID 65 (I): 0.208 0.166 -1.062 -2.232 -1.022 0.046 RESID 66 (D): -7.578 -0.118 0.355 1.288 -2.186 -0.028 RESID 67 (K): 2.558 0.191 0.279 -0.746 -1.359 0.459 RESID 68 (E): 4.555 -0.189 -0.256 1.025 ----- 0.124 RESID 69 (A): 1.508 0.302 0.542 -0.468 -0.880 -0.141 RESID 70 (D): -0.569 -0.235 0.060 -0.358 -0.523 -0.280 RESID 71 (M): 2.327 -0.423 -0.094 0.417 2.371 0.123 RESID 72 (E): -0.953 0.181 0.670 -0.816 0.049 0.195 RESID 73 (T): -5.512 -0.117 0.474 -0.626 -0.588 0.037 RESID 74 (M): -2.110 0.442 0.079 1.306 ----- -0.294 RESID 75 (G): -0.307 ----- -0.981 -0.783 ----- 0.519 RESID 76 (G): -0.585 ----- -0.806 -0.115 ----- 0.068 RESID 77 (R): 0.837 -0.223 1.000 0.622 -1.023 -0.312 RESID 78 (K): 1.137 0.064 0.877 -0.384 -0.539 0.072 RESID 79 (F): -2.605 -0.120 -1.863 -0.269 -1.224 0.355 RESID 80 (K): -0.035 0.015 0.793 -1.009 0.623 -0.071 RESID 81 (A): -6.097 0.070 0.027 0.432 0.368 -0.004 RESID 82 (T): 1.578 -0.418 -1.199 0.064 -1.334 0.067 RESID 83 (V): 7.100 -0.793 -0.155 1.100 -2.808 1.762 RESID 84 (K): 2.309 0.107 0.925 -0.091 -0.679 -0.608 RESID 85 (M): -0.241 0.424 0.030 -0.651 -1.111 0.536 RESID 86 (E): 2.607 0.045 0.597 -0.860 2.858 -0.205 RESID 87 (G): 6.478 ----- -0.229 2.329 ----- 0.790 RESID 88 (G): 3.504 ----- -1.122 -0.180 ----- 0.334 RESID 89 (K): 1.010 -0.028 -0.180 -0.181 -0.525 0.227 RESID 90 (I): -1.878 0.110 0.909 -0.517 0.718 0.423 RESID 91 (V): -3.513 -0.284 0.575 1.880 -0.391 0.074 RESID 92 (A): -1.244 -0.019 -1.387 -0.063 -0.065 0.271 RESID 93 (D): 0.445 0.633 -0.963 0.063 2.473 0.581 RESID 94 (F): -0.677 0.228 ----- -1.532 -3.606 0.973 RESID 95 (P): ----- -0.179 0.375 0.516 -0.991 ----- RESID 96 (N): 0.083 0.269 0.791 -0.977 0.267 0.093 RESID 97 (Y): 1.902 -0.789 -0.853 2.292 -0.784 0.510 RESID 98 (H): 0.238 0.338 -0.620 -0.173 -0.809 0.158 RESID 99 (H): 0.463 -0.051 -0.727 0.848 3.228 0.488 RESID 100 (T): -0.900 0.060 -0.039 -1.368 -0.452 0.166 RESID 101 (A): -2.344 0.087 0.201 -0.082 0.674 0.037 RESID 102 (E): -1.884 0.118 -1.649 -1.014 ----- 0.488 RESID 103 (I): 1.113 -0.099 1.100 -2.639 -3.707 -0.057 RESID 104 (S): -1.348 0.131 ----- -2.095 -0.966 0.024 RESID 105 (G): ----- ----- 0.516 1.973 ----- ----- RESID 106 (G): 0.233 ----- 0.023 -0.442 ----- 0.004 RESID 107 (K): 1.145 0.052 -0.377 -0.473 -1.464 0.290 RESID 108 (L): -2.510 -0.305 0.339 0.586 -0.133 -0.585 RESID 109 (V): 2.832 -0.210 2.056 1.792 -2.179 0.472 RESID 110 (E): 0.993 0.275 0.165 -1.422 ----- 0.960 RESID 111 (I): 1.246 0.273 0.419 -0.508 -1.284 0.130 RESID 112 (S): 1.039 0.004 -1.503 -0.839 -1.107 0.406 RESID 113 (T): -3.207 0.169 1.104 -0.780 -0.240 0.414 RESID 114 (S): -0.458 -0.881 0.246 -0.149 -0.001 -0.121 RESID 115 (S): 0.717 -0.116 -0.157 -1.188 0.376 0.032 RESID 116 (G): 0.288 ----- -0.665 -0.189 ----- 0.309 RESID 117 (V): -0.317 0.238 -1.463 -1.046 -0.287 0.663 RESID 118 (V): -0.550 0.192 -0.169 -0.111 0.293 -0.013 RESID 119 (Y): 0.379 0.163 -0.242 -0.732 -0.576 0.159 RESID 120 (K): -0.268 -0.300 -0.829 -0.287 -0.803 -1.386 RESID 121 (R): 3.636 -0.204 0.248 ----- 0.782 0.467 RESID 122 (T): 0.563 0.049 0.259 0.376 -0.711 0.349 RESID 123 (S): 0.384 -0.262 -1.095 0.179 -0.721 0.334 RESID 124 (K): 1.815 0.165 -0.659 -1.318 -0.270 0.133 RESID 125 (K): 2.966 -0.566 1.275 1.523 0.188 0.696 RESID 126 (I): 0.777 -0.273 1.595 0.294 -3.231 0.127 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 121 Average Difference: -0.354 +/- 2.903 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 138 Average Difference: -0.015 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 121 Average Difference: 0.014 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 123 Average Difference: 0.050 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 107 Average Difference: 0.385 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 121 Average Difference: -0.176 +/- 0.457 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): N 114.421 114.421 119.573 -5.152 RESID 2 (F): HA 4.205 4.205 4.744 -0.539 RESID 2 (F): C 177.675 177.675 177.042 0.633 RESID 2 (F): CA 59.748 59.748 58.523 1.225 RESID 2 (F): CB 41.014 41.014 39.264 1.750 RESID 2 (F): H 9.501 9.501 8.699 0.802 RESID 3 (T): N 118.304 118.304 115.595 2.709 RESID 3 (T): HA 4.021 4.021 4.412 -0.391 RESID 3 (T): C 173.811 173.811 174.857 -1.046 RESID 3 (T): CA 63.646 63.646 64.906 -1.260 RESID 3 (T): CB 69.230 69.230 69.221 0.009 RESID 3 (T): H 7.721 7.721 8.099 -0.378 RESID 4 (G): N 113.320 113.320 111.321 1.999 RESID 4 (G): C 169.382 169.382 171.899 -2.517 RESID 4 (G): CA 44.343 44.343 44.556 -0.213 RESID 4 (G): H 8.881 8.881 8.505 0.376 RESID 5 (K): N 120.330 120.330 120.102 0.228 RESID 5 (K): HA 5.255 5.255 5.285 -0.030 RESID 5 (K): C 174.306 174.306 174.897 -0.591 RESID 5 (K): CA 54.232 54.232 54.459 -0.227 RESID 5 (K): CB 35.137 35.137 35.231 -0.094 RESID 5 (K): H 7.914 7.914 7.954 -0.040 RESID 6 (Y): N 122.260 122.260 121.889 0.371 RESID 6 (Y): HA 5.617 5.617 5.850 -0.233 RESID 6 (Y): C 174.519 174.519 175.524 -1.005 RESID 6 (Y): CA 55.158 55.158 56.239 -1.081 RESID 6 (Y): CB 41.637 41.637 42.754 -1.117 RESID 6 (Y): H 9.736 9.736 8.819 0.917 RESID 7 (E): N 122.025 122.025 119.841 2.184 RESID 7 (E): HA 5.096 5.096 5.155 -0.059 RESID 7 (E): C 174.888 174.888 175.515 -0.627 RESID 7 (E): CA 53.988 53.988 53.746 0.242 RESID 7 (E): CB 33.716 33.716 34.875 -1.159 RESID 7 (E): H 9.461 9.461 8.523 0.938 RESID 8 (F): N 126.529 126.529 121.513 5.016 RESID 8 (F): HA 4.599 4.599 4.312 0.286 RESID 8 (F): C 172.999 172.999 175.545 -2.546 RESID 8 (F): CA 59.847 59.847 61.136 -1.290 RESID 8 (F): CB 40.687 40.687 39.549 1.138 RESID 8 (F): H 7.986 7.986 9.033 -1.047 RESID 9 (E): N 129.046 129.046 126.995 2.051 RESID 9 (E): HA 4.306 4.306 4.728 -0.422 RESID 9 (E): C 174.528 174.528 175.894 -1.366 RESID 9 (E): CA 56.545 56.545 56.956 -0.411 RESID 9 (E): CB 32.798 32.798 32.595 0.203 RESID 9 (E): H 9.151 9.151 8.544 0.607 RESID 10 (S): N 111.041 111.041 113.954 -2.913 RESID 10 (S): HA 4.258 4.258 4.957 -0.699 RESID 10 (S): C 171.216 171.216 171.984 -0.768 RESID 10 (S): CA 57.930 57.930 57.767 0.163 RESID 10 (S): CB 64.720 64.720 66.652 -1.932 RESID 10 (S): H 7.612 7.612 7.971 -0.359 RESID 11 (D): N 118.058 118.058 120.592 -2.534 RESID 11 (D): HA 5.500 5.500 5.045 0.455 RESID 11 (D): C 174.845 174.845 174.795 0.050 RESID 11 (D): CA 51.633 51.633 53.761 -2.128 RESID 11 (D): H 8.632 8.632 8.553 0.079 RESID 12 (E): N 117.523 117.523 121.682 -4.159 RESID 12 (E): HA 4.782 4.782 4.668 0.114 RESID 12 (E): C 175.293 175.293 175.546 -0.253 RESID 12 (E): CB 33.450 33.450 33.167 0.283 RESID 12 (E): H 8.562 8.562 9.126 -0.564 RESID 13 (N): N 118.877 118.877 122.012 -3.135 RESID 13 (N): HA 4.742 4.742 4.514 0.228 RESID 13 (N): C 175.303 175.303 174.949 0.354 RESID 13 (N): CA 53.373 53.373 54.244 -0.871 RESID 13 (N): CB 37.207 37.207 37.773 -0.566 RESID 13 (N): H 9.110 9.110 9.154 -0.044 RESID 14 (Y): N 118.061 118.061 120.166 -2.105 RESID 14 (Y): HA 4.015 4.015 4.237 -0.222 RESID 14 (Y): C 176.581 176.581 176.628 -0.047 RESID 14 (Y): CA 62.797 62.797 62.781 0.017 RESID 14 (Y): CB 38.998 38.998 38.719 0.279 RESID 14 (Y): H 8.731 8.731 8.367 0.364 RESID 15 (D): N 115.317 115.317 118.078 -2.761 RESID 15 (D): HA 4.112 4.112 4.404 -0.292 RESID 15 (D): C 178.333 178.333 178.228 0.105 RESID 15 (D): CA 57.819 57.819 59.261 -1.442 RESID 15 (D): CB 40.410 40.410 40.120 0.291 RESID 15 (D): H 8.316 8.316 9.044 -0.728 RESID 16 (D): N 117.774 117.774 119.696 -1.922 RESID 16 (D): HA 4.392 4.392 4.385 0.007 RESID 16 (D): C 178.597 178.597 178.260 0.337 RESID 16 (D): CA 56.348 56.348 57.270 -0.922 RESID 16 (D): CB 39.883 39.883 40.837 -0.954 RESID 16 (D): H 8.449 8.449 8.456 -0.007 RESID 17 (F): N 120.363 120.363 120.717 -0.354 RESID 17 (F): HA 4.068 4.068 4.112 -0.044 RESID 17 (F): C 176.755 176.755 176.912 -0.157 RESID 17 (F): CA 61.840 61.840 61.090 0.750 RESID 17 (F): CB 39.794 39.794 38.952 0.842 RESID 17 (F): H 7.931 7.931 7.624 0.307 RESID 18 (V): N 110.180 110.180 117.006 -6.826 RESID 18 (V): HA 3.595 3.595 3.291 0.304 RESID 18 (V): C 178.434 178.434 177.699 0.735 RESID 18 (V): CA 64.697 64.697 66.293 -1.595 RESID 18 (V): CB 29.602 29.602 31.222 -1.620 RESID 18 (V): H 8.294 8.294 8.391 -0.097 RESID 19 (K): N 119.749 119.749 117.642 2.107 RESID 19 (K): HA 4.108 4.108 4.103 0.005 RESID 19 (K): C 179.796 179.796 178.780 1.016 RESID 19 (K): CA 58.320 58.320 58.121 0.199 RESID 19 (K): CB 31.918 31.918 31.965 -0.047 RESID 19 (K): H 7.382 7.382 8.535 -1.153 RESID 20 (K): N 121.187 121.187 119.572 1.615 RESID 20 (K): HA 4.071 4.071 4.139 -0.068 RESID 20 (K): C 179.071 179.071 178.377 0.694 RESID 20 (K): CA 57.347 57.347 57.906 -0.559 RESID 20 (K): CB 30.633 30.633 32.462 -1.829 RESID 20 (K): H 7.718 7.718 7.434 0.284 RESID 21 (I): N 109.363 109.363 111.861 -2.498 RESID 21 (I): HA 4.212 4.212 4.065 0.147 RESID 21 (I): C 176.366 176.366 176.424 -0.058 RESID 21 (I): CA 61.610 61.610 61.333 0.277 RESID 21 (I): CB 36.968 36.968 37.864 -0.896 RESID 21 (I): H 7.591 7.591 7.437 0.154 RESID 22 (G): N 107.961 107.961 108.892 -0.931 RESID 22 (G): C 174.877 174.877 174.829 0.048 RESID 22 (G): CA 45.510 45.510 45.101 0.409 RESID 22 (G): H 7.260 7.260 7.285 -0.025 RESID 23 (L): N 120.597 120.597 122.243 -1.646 RESID 23 (L): HA 4.207 4.207 4.485 -0.278 RESID 23 (L): CA 52.923 52.923 53.048 -0.126 RESID 23 (L): CB 42.241 42.241 42.940 -0.698 RESID 23 (L): H 7.314 7.314 7.950 -0.636 RESID 24 (P): HA 4.537 4.537 4.490 0.047 RESID 24 (P): C 177.702 177.702 177.565 0.137 RESID 24 (P): CA 61.891 61.891 62.563 -0.672 RESID 24 (P): CB 32.260 32.260 32.639 -0.379 RESID 25 (A): N 123.142 123.142 127.670 -4.528 RESID 25 (A): HA 3.935 3.935 3.954 -0.019 RESID 25 (A): C 179.461 179.461 179.267 0.194 RESID 25 (A): CA 55.314 55.314 55.162 0.152 RESID 25 (A): CB 18.220 18.220 18.431 -0.211 RESID 25 (A): H 8.738 8.738 8.797 -0.059 RESID 26 (D): N 115.440 115.440 118.126 -2.686 RESID 26 (D): HA 4.379 4.379 4.373 0.006 RESID 26 (D): C 179.291 179.291 178.048 1.243 RESID 26 (D): CA 56.015 56.015 57.125 -1.110 RESID 26 (D): CB 38.136 38.136 40.101 -1.965 RESID 26 (D): H 8.971 8.971 8.774 0.197 RESID 27 (K): N 122.292 122.292 117.502 4.790 RESID 27 (K): HA 4.160 4.160 4.354 -0.194 RESID 27 (K): C 177.758 177.758 178.477 -0.719 RESID 27 (K): CA 58.022 58.022 56.899 1.123 RESID 27 (K): CB 31.334 31.334 32.794 -1.460 RESID 27 (K): H 7.434 7.434 7.555 -0.121 RESID 28 (I): N 119.737 119.737 122.131 -2.394 RESID 28 (I): HA 3.586 3.586 3.854 -0.268 RESID 28 (I): C 180.386 180.386 178.624 1.762 RESID 28 (I): CA 65.027 65.027 65.691 -0.664 RESID 28 (I): CB 37.002 37.002 38.078 -1.076 RESID 28 (I): H 8.016 8.016 8.643 -0.627 RESID 29 (E): N 117.216 117.216 118.224 -1.008 RESID 29 (E): HA 4.294 4.294 4.119 0.175 RESID 29 (E): C 179.024 179.024 178.494 0.530 RESID 29 (E): CA 58.139 58.139 58.829 -0.690 RESID 29 (E): CB 28.028 28.028 29.176 -1.148 RESID 29 (E): H 7.755 7.755 8.400 -0.645 RESID 30 (M): N 119.183 119.183 119.007 0.176 RESID 30 (M): HA 4.194 4.194 4.573 -0.379 RESID 30 (M): C 177.683 177.683 177.021 0.662 RESID 30 (M): CA 58.150 58.150 56.577 1.573 RESID 30 (M): CB 33.162 33.162 33.502 -0.340 RESID 30 (M): H 7.659 7.659 7.646 0.013 RESID 31 (G): N 102.603 102.603 105.725 -3.122 RESID 31 (G): C 172.264 172.264 173.062 -0.798 RESID 31 (G): CA 45.433 45.433 44.811 0.622 RESID 31 (G): H 7.839 7.839 8.535 -0.696 RESID 32 (R): N 121.453 121.453 119.763 1.690 RESID 32 (R): HA 3.072 3.072 4.198 -1.126 RESID 32 (R): C 175.932 175.932 175.260 0.672 RESID 32 (R): CA 56.894 56.894 55.260 1.634 RESID 32 (R): CB 29.004 29.004 30.393 -1.389 RESID 32 (R): H 6.954 6.954 7.756 -0.802 RESID 33 (N): N 127.905 127.905 117.488 10.417 RESID 33 (N): HA 4.066 4.066 3.569 0.497 RESID 33 (N): C 173.939 173.939 174.250 -0.311 RESID 33 (N): CA 53.539 53.539 54.013 -0.474 RESID 33 (N): CB 37.017 37.017 37.498 -0.481 RESID 33 (N): H 8.990 8.990 8.656 0.334 RESID 34 (C): N 116.649 116.649 117.860 -1.211 RESID 34 (C): HA 4.018 4.018 4.383 -0.365 RESID 34 (C): C 175.384 175.384 174.682 0.702 RESID 34 (C): CA 57.216 57.216 58.428 -1.212 RESID 34 (C): CB 27.200 27.200 29.827 -2.627 RESID 34 (C): H 7.443 7.443 7.690 -0.247 RESID 35 (K): N 130.727 130.727 122.645 8.082 RESID 35 (K): HA 4.296 4.296 4.448 -0.152 RESID 35 (K): C 175.272 175.272 175.238 0.034 RESID 35 (K): CA 55.577 55.577 55.954 -0.377 RESID 35 (K): CB 29.487 29.487 31.740 -2.253 RESID 35 (K): H 8.691 8.691 8.322 0.369 RESID 36 (I): N 125.658 125.658 126.585 -0.927 RESID 36 (I): HA 4.010 4.010 4.765 -0.755 RESID 36 (I): C 177.115 177.115 175.671 1.444 RESID 36 (I): CA 62.608 62.608 60.114 2.494 RESID 36 (I): CB 39.739 39.739 39.749 -0.010 RESID 36 (I): H 7.658 7.658 8.076 -0.418 RESID 37 (V): N 130.730 130.730 129.331 1.399 RESID 37 (V): HA 5.105 5.105 5.048 0.057 RESID 37 (V): C 175.295 175.295 176.129 -0.834 RESID 37 (V): CA 60.845 60.845 60.655 0.190 RESID 37 (V): CB 33.716 33.716 31.912 1.804 RESID 37 (V): H 7.909 7.909 8.464 -0.555 RESID 38 (T): N 127.066 127.066 125.331 1.735 RESID 38 (T): HA 5.405 5.405 5.267 0.138 RESID 38 (T): C 174.035 174.035 174.078 -0.043 RESID 38 (T): CA 61.303 61.303 61.212 0.091 RESID 38 (T): CB 70.474 70.474 69.549 0.925 RESID 38 (T): H 9.393 9.393 9.280 0.113 RESID 39 (E): N 126.804 126.804 129.640 -2.836 RESID 39 (E): HA 5.216 5.216 4.652 0.564 RESID 39 (E): C 174.379 174.379 174.952 -0.573 RESID 39 (E): CA 54.232 54.232 55.914 -1.682 RESID 39 (E): CB 32.531 32.531 30.720 1.811 RESID 39 (E): H 9.728 9.728 8.936 0.792 RESID 40 (V): N 125.405 125.405 126.976 -1.571 RESID 40 (V): HA 4.859 4.859 5.270 -0.411 RESID 40 (V): C 176.139 176.139 175.453 0.686 RESID 40 (V): CA 60.091 60.091 59.931 0.160 RESID 40 (V): CB 33.952 33.952 32.896 1.056 RESID 40 (V): H 9.326 9.326 8.976 0.350 RESID 41 (V): N 127.197 127.197 128.486 -1.289 RESID 41 (V): HA 4.144 4.144 4.390 -0.246 RESID 41 (V): C 173.604 173.604 174.184 -0.580 RESID 41 (V): CA 62.522 62.522 60.905 1.617 RESID 41 (V): CB 33.757 33.757 33.569 0.188 RESID 41 (V): H 8.811 8.811 8.081 0.730 RESID 42 (Q): N 130.317 130.317 128.090 2.227 RESID 42 (Q): HA 4.430 4.430 4.246 0.184 RESID 42 (Q): C 174.239 174.239 175.019 -0.780 RESID 42 (Q): CA 52.960 52.960 55.165 -2.205 RESID 42 (Q): CB 29.877 29.877 30.252 -0.375 RESID 42 (Q): H 8.345 8.345 8.642 -0.297 RESID 43 (N): N 125.513 125.513 125.912 -0.399 RESID 43 (N): HA 4.826 4.826 4.779 0.047 RESID 43 (N): C 175.350 175.350 174.844 0.506 RESID 43 (N): CA 51.303 51.303 52.913 -1.609 RESID 43 (N): CB 39.051 39.051 39.059 -0.008 RESID 43 (N): H 8.772 8.772 8.095 0.677 RESID 44 (G): N 115.694 115.694 114.197 1.497 RESID 44 (G): C 173.199 173.199 174.712 -1.513 RESID 44 (G): CA 46.964 46.964 46.318 0.646 RESID 44 (G): H 9.187 9.187 8.535 0.652 RESID 45 (N): N 125.520 125.520 123.685 1.835 RESID 45 (N): HA 4.991 4.991 4.926 0.065 RESID 45 (N): C 173.822 173.822 172.974 0.848 RESID 45 (N): CA 52.215 52.215 52.381 -0.166 RESID 45 (N): CB 38.700 38.700 40.409 -1.709 RESID 45 (N): H 8.854 8.854 8.291 0.563 RESID 46 (D): N 120.842 120.842 120.807 0.035 RESID 46 (D): HA 5.185 5.185 5.128 0.057 RESID 46 (D): C 174.705 174.705 174.064 0.641 RESID 46 (D): CA 53.658 53.658 53.084 0.574 RESID 46 (D): CB 41.025 41.025 41.957 -0.932 RESID 46 (D): H 7.921 7.921 7.717 0.204 RESID 47 (F): N 121.470 121.470 125.597 -4.127 RESID 47 (F): HA 5.161 5.161 5.277 -0.116 RESID 47 (F): C 177.125 177.125 175.302 1.823 RESID 47 (F): CA 56.591 56.591 55.671 0.920 RESID 47 (F): CB 44.035 44.035 42.382 1.653 RESID 47 (F): H 9.263 9.263 8.474 0.789 RESID 48 (T): N 116.950 116.950 117.124 -0.174 RESID 48 (T): HA 4.861 4.861 4.668 0.193 RESID 48 (T): C 172.499 172.499 173.818 -1.319 RESID 48 (T): CA 62.943 62.943 61.690 1.253 RESID 48 (T): CB 70.360 70.360 69.524 0.836 RESID 48 (T): H 8.831 8.831 8.466 0.365 RESID 49 (W): N 132.266 132.266 127.746 4.520 RESID 49 (W): HA 4.955 4.955 4.941 0.014 RESID 49 (W): C 175.842 175.842 174.789 1.053 RESID 49 (W): CA 57.286 57.286 56.614 0.672 RESID 49 (W): CB 31.894 31.894 32.018 -0.124 RESID 49 (W): H 9.914 9.914 9.522 0.392 RESID 50 (T): N 131.707 131.707 123.459 8.248 RESID 50 (T): HA 5.928 5.928 4.795 1.133 RESID 50 (T): C 173.408 173.408 173.044 0.364 RESID 50 (T): CA 60.993 60.993 61.670 -0.677 RESID 50 (T): CB 70.957 70.957 70.045 0.912 RESID 50 (T): H 9.524 9.524 8.556 0.968 RESID 51 (Q): N 124.680 124.680 127.331 -2.651 RESID 51 (Q): HA 5.056 5.056 5.107 -0.051 RESID 51 (Q): C 175.328 175.328 174.774 0.554 RESID 51 (Q): CA 56.309 56.309 54.646 1.663 RESID 51 (Q): CB 29.046 29.046 30.579 -1.533 RESID 51 (Q): H 9.456 9.456 9.259 0.197 RESID 52 (H): N 122.268 122.268 124.903 -2.635 RESID 52 (H): HA 5.051 5.051 4.891 0.160 RESID 52 (H): C 174.819 174.819 173.812 1.007 RESID 52 (H): CA 54.039 54.039 55.202 -1.163 RESID 52 (H): CB 29.432 29.432 32.023 -2.591 RESID 52 (H): H 9.534 9.534 9.180 0.354 RESID 53 (F): N 129.837 129.837 123.912 5.925 RESID 53 (F): HA 4.584 4.584 4.988 -0.404 RESID 53 (F): CA 56.312 56.312 54.081 2.231 RESID 53 (F): CB 40.660 40.660 42.284 -1.624 RESID 53 (F): H 8.641 8.641 8.598 0.043 RESID 54 (P): HA 4.291 4.291 4.374 -0.083 RESID 54 (P): C 177.389 177.389 176.652 0.737 RESID 54 (P): CA 63.569 63.569 63.560 0.009 RESID 54 (P): CB 30.471 30.471 30.636 -0.165 RESID 55 (G): N 113.867 113.867 113.496 0.371 RESID 55 (G): C 175.164 175.164 174.252 0.912 RESID 55 (G): CA 45.258 45.258 45.181 0.077 RESID 55 (G): H 8.926 8.926 8.561 0.365 RESID 56 (G): N 108.877 108.877 108.727 0.150 RESID 56 (G): C 174.054 174.054 173.061 0.993 RESID 56 (G): CA 44.534 44.534 44.577 -0.043 RESID 56 (G): H 8.426 8.426 7.794 0.632 RESID 57 (R): N 123.871 123.871 118.308 5.563 RESID 57 (R): HA 4.483 4.483 4.487 -0.004 RESID 57 (R): C 176.728 176.728 175.520 1.208 RESID 57 (R): CA 56.217 56.217 56.329 -0.112 RESID 57 (R): CB 31.388 31.388 30.616 0.772 RESID 57 (R): H 8.474 8.474 8.478 -0.004 RESID 58 (T): N 122.156 122.156 116.338 5.818 RESID 58 (T): HA 5.299 5.299 4.690 0.609 RESID 58 (T): C 174.092 174.092 174.513 -0.421 RESID 58 (T): CA 62.125 62.125 61.193 0.932 RESID 58 (T): CB 70.339 70.339 71.114 -0.775 RESID 58 (T): H 8.818 8.818 8.252 0.566 RESID 59 (T): N 127.287 127.287 125.802 1.485 RESID 59 (T): HA 4.505 4.505 4.613 -0.108 RESID 59 (T): C 172.626 172.626 172.679 -0.053 RESID 59 (T): CA 62.163 62.163 61.908 0.254 RESID 59 (T): CB 70.565 70.565 70.613 -0.048 RESID 59 (T): H 9.281 9.281 9.148 0.133 RESID 60 (T): N 123.658 123.658 123.676 -0.018 RESID 60 (T): HA 5.105 5.105 5.073 0.032 RESID 60 (T): C 172.453 172.453 173.591 -1.138 RESID 60 (T): CA 61.277 61.277 61.562 -0.284 RESID 60 (T): CB 70.432 70.432 69.888 0.544 RESID 60 (T): H 8.952 8.952 8.686 0.266 RESID 61 (N): N 124.292 124.292 127.107 -2.815 RESID 61 (N): HA 5.384 5.384 5.107 0.277 RESID 61 (N): C 173.609 173.609 173.895 -0.286 RESID 61 (N): CA 52.190 52.190 52.721 -0.531 RESID 61 (N): CB 43.987 43.987 42.578 1.409 RESID 61 (N): H 8.848 8.848 9.379 -0.531 RESID 62 (S): N 118.046 118.046 118.389 -0.343 RESID 62 (S): HA 5.659 5.659 4.899 0.760 RESID 62 (S): C 172.545 172.545 173.368 -0.823 RESID 62 (S): CA 56.974 56.974 57.503 -0.529 RESID 62 (S): CB 64.719 64.719 63.998 0.721 RESID 62 (S): H 8.986 8.986 8.817 0.169 RESID 63 (F): N 118.769 118.769 121.572 -2.803 RESID 63 (F): HA 5.016 5.016 5.009 0.007 RESID 63 (F): C 172.500 172.500 173.416 -0.916 RESID 63 (F): CA 55.793 55.793 56.480 -0.687 RESID 63 (F): CB 39.459 39.459 41.486 -2.027 RESID 63 (F): H 8.514 8.514 7.966 0.548 RESID 64 (T): N 120.318 120.318 118.318 2.000 RESID 64 (T): HA 5.617 5.617 4.959 0.658 RESID 64 (T): C 175.240 175.240 174.269 0.971 RESID 64 (T): CA 60.409 60.409 60.981 -0.572 RESID 64 (T): CB 71.213 71.213 71.005 0.208 RESID 64 (T): H 9.743 9.743 8.689 1.054 RESID 65 (I): N 127.640 127.640 127.046 0.594 RESID 65 (I): HA 4.089 4.089 3.871 0.218 RESID 65 (I): C 176.477 176.477 177.451 -0.974 RESID 65 (I): CA 59.299 59.299 61.645 -2.346 RESID 65 (I): CB 35.445 35.445 36.167 -0.722 RESID 65 (I): H 8.961 8.961 9.064 -0.103 RESID 66 (D): N 117.361 117.361 124.433 -7.072 RESID 66 (D): HA 4.080 4.080 4.240 -0.160 RESID 66 (D): C 174.730 174.730 174.331 0.399 RESID 66 (D): CA 57.150 57.150 55.914 1.236 RESID 66 (D): CB 38.442 38.442 40.593 -2.151 RESID 66 (D): H 9.264 9.264 9.311 -0.047 RESID 67 (K): N 121.171 121.171 119.104 2.067 RESID 67 (K): HA 4.805 4.805 4.627 0.178 RESID 67 (K): C 175.115 175.115 174.828 0.287 RESID 67 (K): CA 53.900 53.900 54.528 -0.628 RESID 67 (K): CB 34.256 34.256 35.559 -1.303 RESID 67 (K): H 8.185 8.185 7.753 0.432 RESID 68 (E): N 130.373 130.373 124.965 5.408 RESID 68 (E): HA 4.194 4.194 4.551 -0.357 RESID 68 (E): C 175.449 175.449 175.615 -0.166 RESID 68 (E): CA 58.343 58.343 56.480 1.863 RESID 68 (E): H 8.879 8.879 8.651 0.228 RESID 69 (A): N 130.113 130.113 125.570 4.543 RESID 69 (A): HA 4.924 4.924 4.599 0.325 RESID 69 (A): C 175.797 175.797 175.278 0.519 RESID 69 (A): CA 50.151 50.151 50.605 -0.454 RESID 69 (A): CB 22.239 22.239 23.070 -0.831 RESID 69 (A): H 8.864 8.864 8.896 -0.032 RESID 70 (D): N 120.889 120.889 121.833 -0.944 RESID 70 (D): HA 4.852 4.852 4.700 0.152 RESID 70 (D): C 175.541 175.541 175.339 0.202 RESID 70 (D): CA 54.211 54.211 54.072 0.139 RESID 70 (D): CB 41.052 41.052 41.535 -0.483 RESID 70 (D): H 8.319 8.319 8.668 -0.349 RESID 71 (M): N 125.005 125.005 123.004 2.001 RESID 71 (M): HA 4.743 4.743 4.617 0.126 RESID 71 (M): C 174.047 174.047 174.089 -0.042 RESID 71 (M): CA 54.265 54.265 54.404 -0.139 RESID 71 (M): CB 39.844 39.844 36.836 3.008 RESID 71 (M): H 8.796 8.796 8.577 0.219 RESID 72 (E): N 118.909 118.909 119.266 -0.357 RESID 72 (E): HA 5.613 5.613 5.451 0.162 RESID 72 (E): C 176.109 176.109 175.383 0.726 RESID 72 (E): CA 53.790 53.790 55.194 -1.404 RESID 72 (E): CB 33.986 33.986 33.715 0.271 RESID 72 (E): H 9.225 9.225 8.808 0.417 RESID 73 (T): N 109.667 109.667 116.513 -6.846 RESID 73 (T): HA 4.538 4.538 4.604 -0.066 RESID 73 (T): C 176.660 176.660 175.301 1.359 RESID 73 (T): CA 59.666 59.666 60.730 -1.064 RESID 73 (T): CB 69.710 69.710 70.135 -0.425 RESID 73 (T): H 8.904 8.904 8.445 0.459 RESID 74 (M): N 117.519 117.519 116.860 0.659 RESID 74 (M): HA 4.776 4.776 4.548 0.228 RESID 74 (M): C 176.641 176.641 176.895 -0.254 RESID 74 (M): CA 58.631 58.631 57.206 1.425 RESID 74 (M): H 8.206 8.206 8.374 -0.168 RESID 75 (G): N 103.810 103.810 104.642 -0.832 RESID 75 (G): C 173.956 173.956 174.931 -0.975 RESID 75 (G): CA 43.728 43.728 44.770 -1.042 RESID 75 (G): H 8.067 8.067 7.602 0.465 RESID 76 (G): N 108.498 108.498 108.986 -0.488 RESID 76 (G): C 173.267 173.267 173.749 -0.482 RESID 76 (G): CA 44.563 44.563 44.673 -0.110 RESID 76 (G): H 7.702 7.702 7.471 0.231 RESID 77 (R): N 121.161 121.161 119.977 1.184 RESID 77 (R): HA 4.348 4.348 4.591 -0.243 RESID 77 (R): C 176.083 176.083 175.194 0.889 RESID 77 (R): CA 55.350 55.350 54.482 0.868 RESID 77 (R): CB 30.904 30.904 32.730 -1.826 RESID 77 (R): H 7.328 7.328 7.676 -0.348 RESID 78 (K): N 126.790 126.790 125.211 1.579 RESID 78 (K): HA 5.147 5.147 4.886 0.261 RESID 78 (K): C 176.961 176.961 176.123 0.838 RESID 78 (K): CA 55.487 55.487 55.511 -0.024 RESID 78 (K): CB 32.769 32.769 32.585 0.184 RESID 78 (K): H 8.771 8.771 8.689 0.082 RESID 79 (F): N 119.480 119.480 121.783 -2.303 RESID 79 (F): HA 4.898 4.898 4.976 -0.078 RESID 79 (F): C 171.587 171.587 173.292 -1.705 RESID 79 (F): CA 55.817 55.817 56.554 -0.737 RESID 79 (F): CB 40.702 40.702 41.383 -0.681 RESID 79 (F): H 8.794 8.794 8.160 0.634 RESID 80 (K): N 119.760 119.760 119.632 0.128 RESID 80 (K): HA 5.460 5.460 5.339 0.121 RESID 80 (K): C 176.538 176.538 175.491 1.047 RESID 80 (K): CA 53.988 53.988 55.138 -1.150 RESID 80 (K): CB 35.754 35.754 36.110 -0.356 RESID 80 (K): H 8.414 8.414 8.436 -0.022 RESID 81 (A): N 121.171 121.171 125.667 -4.496 RESID 81 (A): HA 4.738 4.738 4.597 0.141 RESID 81 (A): C 175.290 175.290 174.976 0.314 RESID 81 (A): CA 51.262 51.262 51.075 0.187 RESID 81 (A): CB 22.568 22.568 22.002 0.566 RESID 81 (A): H 8.525 8.525 8.706 -0.181 RESID 82 (T): N 117.970 117.970 116.387 1.583 RESID 82 (T): HA 4.292 4.292 4.669 -0.377 RESID 82 (T): C 172.556 172.556 173.605 -1.049 RESID 82 (T): CA 61.640 61.640 61.627 0.013 RESID 82 (T): CB 68.485 68.485 69.433 -0.948 RESID 82 (T): H 8.448 8.448 8.426 0.022 RESID 83 (V): N 131.564 131.564 125.203 6.361 RESID 83 (V): HA 3.784 3.784 4.656 -0.872 RESID 83 (V): C 174.167 174.167 174.858 -0.691 RESID 83 (V): CA 62.059 62.059 60.740 1.319 RESID 83 (V): CB 31.076 31.076 33.585 -2.509 RESID 83 (V): H 9.722 9.722 7.928 1.794 RESID 84 (K): N 125.930 125.930 123.752 2.178 RESID 84 (K): HA 4.851 4.851 4.745 0.106 RESID 84 (K): C 175.025 175.025 174.188 0.837 RESID 84 (K): CA 54.213 54.213 54.255 -0.042 RESID 84 (K): CB 35.076 35.076 35.568 -0.492 RESID 84 (K): H 8.541 8.541 9.231 -0.690 RESID 85 (M): N 119.366 119.366 120.075 -0.709 RESID 85 (M): HA 5.517 5.517 5.355 0.162 RESID 85 (M): C 175.698 175.698 175.198 0.500 RESID 85 (M): CA 54.256 54.256 54.659 -0.403 RESID 85 (M): CB 35.406 35.406 36.441 -1.036 RESID 85 (M): H 8.992 8.992 8.408 0.584 RESID 86 (E): N 125.741 125.741 122.229 3.512 RESID 86 (E): HA 4.654 4.654 4.649 0.005 RESID 86 (E): C 177.223 177.223 176.940 0.283 RESID 86 (E): CA 54.213 54.213 55.495 -1.282 RESID 86 (E): CB 31.578 31.578 30.414 1.164 RESID 86 (E): H 9.063 9.063 8.992 0.071 RESID 87 (G): N 117.720 117.720 114.031 3.689 RESID 87 (G): C 175.275 175.275 175.015 0.260 RESID 87 (G): CA 46.902 46.902 45.023 1.879 RESID 87 (G): H 9.300 9.300 9.196 0.104 RESID 88 (G): N 109.070 109.070 105.026 4.044 RESID 88 (G): C 172.863 172.863 173.530 -0.667 RESID 88 (G): CA 44.853 44.853 45.004 -0.151 RESID 88 (G): H 8.739 8.739 8.605 0.134 RESID 89 (K): N 120.150 120.150 119.191 0.959 RESID 89 (K): HA 5.113 5.113 5.122 -0.009 RESID 89 (K): C 175.487 175.487 175.760 -0.273 RESID 89 (K): CA 54.363 54.363 54.629 -0.266 RESID 89 (K): CB 33.753 33.753 34.623 -0.870 RESID 89 (K): H 7.853 7.853 7.139 0.714 RESID 90 (I): N 124.537 124.537 126.424 -1.887 RESID 90 (I): HA 4.489 4.489 4.356 0.133 RESID 90 (I): C 175.679 175.679 174.910 0.769 RESID 90 (I): CA 60.930 60.930 61.197 -0.267 RESID 90 (I): CB 38.367 38.367 37.279 1.088 RESID 90 (I): H 9.081 9.081 8.722 0.359 RESID 91 (V): N 124.871 124.871 129.218 -4.347 RESID 91 (V): HA 4.591 4.591 4.986 -0.395 RESID 91 (V): C 173.890 173.890 173.277 0.613 RESID 91 (V): CA 60.743 60.743 59.173 1.570 RESID 91 (V): CB 35.279 35.279 35.646 -0.367 RESID 91 (V): H 8.786 8.786 8.651 0.135 RESID 92 (A): N 129.590 129.590 130.892 -1.302 RESID 92 (A): HA 4.563 4.563 4.634 -0.071 RESID 92 (A): C 173.855 173.855 175.242 -1.387 RESID 92 (A): CA 49.864 49.864 49.726 0.138 RESID 92 (A): CB 21.948 21.948 22.064 -0.116 RESID 92 (A): H 9.228 9.228 9.036 0.192 RESID 93 (D): N 121.654 121.654 122.227 -0.573 RESID 93 (D): HA 5.342 5.342 4.808 0.534 RESID 93 (D): C 173.521 173.521 174.580 -1.059 RESID 93 (D): CA 53.658 53.658 53.694 -0.036 RESID 93 (D): CB 44.462 44.462 42.319 2.143 RESID 93 (D): H 8.326 8.326 7.687 0.639 RESID 94 (F): N 122.296 122.296 123.402 -1.106 RESID 94 (F): HA 5.024 5.024 4.838 0.186 RESID 94 (F): CA 53.952 53.952 55.467 -1.515 RESID 94 (F): CB 38.958 38.958 42.451 -3.493 RESID 94 (F): H 8.776 8.776 7.855 0.921 RESID 95 (P): HA 4.396 4.396 4.542 -0.146 RESID 95 (P): C 177.375 177.375 176.987 0.388 RESID 95 (P): CA 64.386 64.386 63.874 0.512 RESID 95 (P): CB 30.432 30.432 31.341 -0.909 RESID 96 (N): N 120.924 120.924 120.569 0.355 RESID 96 (N): HA 4.619 4.619 4.368 0.251 RESID 96 (N): C 174.189 174.189 173.454 0.735 RESID 96 (N): CA 53.442 53.442 54.655 -1.213 RESID 96 (N): CB 38.069 38.069 37.760 0.309 RESID 96 (N): H 9.183 9.183 9.111 0.072 RESID 97 (Y): N 120.943 120.943 119.768 1.175 RESID 97 (Y): HA 4.804 4.804 5.779 -0.975 RESID 97 (Y): C 172.713 172.713 173.929 -1.216 RESID 97 (Y): CA 59.314 59.314 56.397 2.917 RESID 97 (Y): CB 40.512 40.512 41.036 -0.524 RESID 97 (Y): H 8.066 8.066 7.312 0.754 RESID 98 (H): N 128.370 128.370 128.252 0.118 RESID 98 (H): HA 5.466 5.466 5.167 0.299 RESID 98 (H): C 172.821 172.821 173.377 -0.556 RESID 98 (H): CA 54.311 54.311 54.832 -0.521 RESID 98 (H): CB 31.053 31.053 32.389 -1.336 RESID 98 (H): H 8.786 8.786 8.764 0.022 RESID 99 (H): N 130.146 130.146 129.515 0.631 RESID 99 (H): HA 5.689 5.689 5.699 -0.010 RESID 99 (H): C 173.405 173.405 174.044 -0.639 RESID 99 (H): CA 55.101 55.101 54.185 0.916 RESID 99 (H): CB 34.888 34.888 31.960 2.928 RESID 99 (H): H 8.963 8.963 8.235 0.728 RESID 100 (T): N 117.843 117.843 119.798 -1.955 RESID 100 (T): HA 5.597 5.597 5.327 0.270 RESID 100 (T): C 172.563 172.563 172.776 -0.213 RESID 100 (T): CA 57.863 57.863 59.680 -1.817 RESID 100 (T): CB 71.830 71.830 71.230 0.600 RESID 100 (T): H 8.871 8.871 8.691 0.180 RESID 101 (A): N 121.591 121.591 127.245 -5.654 RESID 101 (A): HA 5.318 5.318 5.319 -0.001 RESID 101 (A): C 175.540 175.540 175.596 -0.056 RESID 101 (A): CA 50.320 50.320 49.940 0.380 RESID 101 (A): CB 22.819 22.819 22.038 0.781 RESID 101 (A): H 8.825 8.825 8.977 -0.152 RESID 102 (E): N 118.491 118.491 120.529 -2.038 RESID 102 (E): HA 5.194 5.194 4.995 0.199 RESID 102 (E): C 172.497 172.497 174.223 -1.726 RESID 102 (E): CA 53.879 53.879 54.903 -1.024 RESID 102 (E): H 8.785 8.785 8.403 0.382 RESID 103 (I): N 121.813 121.813 120.803 1.010 RESID 103 (I): HA 5.129 5.129 5.075 0.054 RESID 103 (I): C 177.119 177.119 175.670 1.449 RESID 103 (I): CA 56.631 56.631 59.522 -2.891 RESID 103 (I): CB 34.564 34.564 37.522 -2.958 RESID 103 (I): H 8.442 8.442 8.503 -0.061 RESID 104 (S): N 122.295 122.295 123.434 -1.139 RESID 104 (S): HA 4.783 4.783 4.671 0.112 RESID 104 (S): CA 55.521 55.521 56.936 -1.415 RESID 104 (S): CB 63.426 63.426 64.079 -0.653 RESID 104 (S): H 9.119 9.119 9.022 0.097 RESID 105 (G): C 175.730 175.730 174.883 0.847 RESID 105 (G): CA 46.925 46.925 44.983 1.942 RESID 106 (G): N 105.123 105.123 105.177 -0.054 RESID 106 (G): C 173.229 173.229 173.462 -0.233 RESID 106 (G): CA 44.771 44.771 44.963 -0.192 RESID 106 (G): H 8.476 8.476 8.360 0.116 RESID 107 (K): N 119.187 119.187 118.182 1.005 RESID 107 (K): HA 4.856 4.856 4.763 0.093 RESID 107 (K): C 174.072 174.072 174.473 -0.401 RESID 107 (K): CA 54.240 54.240 54.839 -0.599 RESID 107 (K): CB 34.508 34.508 36.162 -1.654 RESID 107 (K): H 7.639 7.639 7.042 0.597 RESID 108 (L): N 122.725 122.725 126.179 -3.454 RESID 108 (L): HA 4.793 4.793 5.233 -0.440 RESID 108 (L): C 174.906 174.906 174.654 0.252 RESID 108 (L): CA 54.275 54.275 54.270 0.005 RESID 108 (L): CB 42.801 42.801 42.641 0.160 RESID 108 (L): H 8.481 8.481 8.743 -0.262 RESID 109 (V): N 130.844 130.844 127.853 2.991 RESID 109 (V): HA 4.953 4.953 5.234 -0.281 RESID 109 (V): C 176.004 176.004 174.116 1.888 RESID 109 (V): CA 61.541 61.541 59.227 2.314 RESID 109 (V): CB 32.721 32.721 34.638 -1.917 RESID 109 (V): H 9.391 9.391 8.986 0.405 RESID 110 (E): N 130.618 130.618 129.445 1.173 RESID 110 (E): HA 5.393 5.393 5.068 0.325 RESID 110 (E): C 175.537 175.537 175.250 0.287 RESID 110 (E): CA 53.476 53.476 54.583 -1.107 RESID 110 (E): H 9.386 9.386 8.526 0.860 RESID 111 (I): N 126.952 126.952 126.192 0.760 RESID 111 (I): HA 4.910 4.910 4.746 0.164 RESID 111 (I): C 175.156 175.156 174.810 0.346 RESID 111 (I): CA 59.562 59.562 59.844 -0.282 RESID 111 (I): CB 39.029 39.029 40.139 -1.110 RESID 111 (I): H 8.912 8.912 8.812 0.100 RESID 112 (S): N 125.389 125.389 124.983 0.406 RESID 112 (S): HA 5.524 5.524 5.452 0.072 RESID 112 (S): C 172.120 172.120 173.948 -1.828 RESID 112 (S): CA 55.756 55.756 56.372 -0.616 RESID 112 (S): CB 64.025 64.025 64.482 -0.457 RESID 112 (S): H 9.495 9.495 9.039 0.456 RESID 113 (T): N 119.329 119.329 123.049 -3.720 RESID 113 (T): HA 5.633 5.633 5.324 0.309 RESID 113 (T): C 174.911 174.911 174.050 0.861 RESID 113 (T): CA 60.362 60.362 61.051 -0.689 RESID 113 (T): CB 70.377 70.377 70.170 0.207 RESID 113 (T): H 9.274 9.274 8.955 0.319 RESID 114 (S): N 121.027 121.027 121.597 -0.570 RESID 114 (S): HA 4.479 4.479 5.449 -0.970 RESID 114 (S): C 174.507 174.507 174.476 0.031 RESID 114 (S): CA 57.423 57.423 57.260 0.163 RESID 114 (S): CB 64.798 64.798 65.548 -0.750 RESID 114 (S): H 8.657 8.657 8.776 -0.119 RESID 115 (S): N 122.405 122.405 121.346 1.059 RESID 115 (S): HA 4.092 4.092 4.191 -0.099 RESID 115 (S): C 174.387 174.387 174.226 0.161 RESID 115 (S): CA 58.417 58.417 59.396 -0.979 RESID 115 (S): CB 61.860 61.860 62.178 -0.318 RESID 115 (S): H 9.265 9.265 9.265 0.000 RESID 116 (G): N 103.741 103.741 104.089 -0.348 RESID 116 (G): C 173.618 173.618 174.248 -0.630 RESID 116 (G): CA 44.584 44.584 44.761 -0.177 RESID 116 (G): H 8.730 8.730 8.442 0.288 RESID 117 (V): N 123.819 123.819 123.673 0.146 RESID 117 (V): HA 4.242 4.242 4.032 0.210 RESID 117 (V): C 173.712 173.712 175.193 -1.481 RESID 117 (V): CA 61.946 61.946 62.840 -0.894 RESID 117 (V): CB 32.244 32.244 32.489 -0.245 RESID 117 (V): H 8.177 8.177 7.709 0.468 RESID 118 (V): N 127.074 127.074 127.607 -0.533 RESID 118 (V): HA 4.519 4.519 4.270 0.249 RESID 118 (V): C 174.793 174.793 174.894 -0.101 RESID 118 (V): CA 61.227 61.227 61.486 -0.259 RESID 118 (V): CB 32.503 32.503 32.309 0.194 RESID 118 (V): H 8.441 8.441 8.516 -0.075 RESID 119 (Y): N 131.178 131.178 130.719 0.459 RESID 119 (Y): HA 5.095 5.095 4.827 0.268 RESID 119 (Y): C 173.029 173.029 173.349 -0.320 RESID 119 (Y): CA 54.862 54.862 55.875 -1.013 RESID 119 (Y): CB 40.213 40.213 41.080 -0.867 RESID 119 (Y): H 9.315 9.315 9.062 0.253 RESID 120 (K): N 126.654 126.654 127.507 -0.853 RESID 120 (K): HA 4.922 4.922 5.081 -0.159 RESID 120 (K): C 173.813 173.813 174.615 -0.802 RESID 120 (K): CA 53.685 53.685 54.135 -0.450 RESID 120 (K): CB 36.014 36.014 36.131 -0.117 RESID 120 (K): H 7.342 7.342 8.600 -1.258 RESID 121 (R): N 124.124 124.124 121.393 2.731 RESID 121 (R): HA 4.798 4.798 4.749 0.049 RESID 121 (R): C 174.874 174.874 174.649 0.225 RESID 121 (R): CB 34.257 34.257 33.294 0.963 RESID 121 (R): H 9.087 9.087 8.480 0.607 RESID 122 (T): N 122.859 122.859 120.929 1.930 RESID 122 (T): HA 5.224 5.224 5.249 -0.025 RESID 122 (T): C 174.321 174.321 174.051 0.270 RESID 122 (T): CA 62.177 62.177 61.192 0.985 RESID 122 (T): CB 69.459 69.459 70.538 -1.079 RESID 122 (T): H 9.358 9.358 8.950 0.408 RESID 123 (S): N 123.389 123.389 122.678 0.711 RESID 123 (S): HA 5.196 5.196 5.442 -0.246 RESID 123 (S): C 172.464 172.464 173.555 -1.091 RESID 123 (S): CA 57.571 57.571 57.293 0.278 RESID 123 (S): CB 65.697 65.697 66.104 -0.407 RESID 123 (S): H 9.749 9.749 9.369 0.380 RESID 124 (K): N 125.058 125.058 123.403 1.655 RESID 124 (K): HA 4.681 4.681 4.513 0.168 RESID 124 (K): C 175.141 175.141 175.656 -0.515 RESID 124 (K): CA 54.444 54.444 55.754 -1.310 RESID 124 (K): CB 33.492 33.492 33.853 -0.361 RESID 124 (K): H 8.808 8.808 8.497 0.311 RESID 125 (K): N 126.114 126.114 123.875 2.239 RESID 125 (K): HA 4.367 4.367 4.770 -0.403 RESID 125 (K): C 176.828 176.828 175.454 1.374 RESID 125 (K): CA 56.752 56.752 54.992 1.760 RESID 125 (K): CB 32.912 32.912 32.631 0.281 RESID 125 (K): H 9.215 9.215 8.608 0.607 RESID 126 (I): N 125.207 125.207 125.289 -0.082 RESID 126 (I): HA 4.302 4.302 4.601 -0.299 RESID 126 (I): C 175.240 175.240 173.741 1.499 RESID 126 (I): CA 60.067 60.067 59.651 0.416 RESID 126 (I): CB 38.611 38.611 41.554 -2.943 RESID 126 (I): H 8.777 8.777 8.587 0.190 N HA C CA CB H RESID 3 (T): 2.709 -0.391 -1.046 -1.260 0.009 -0.378 RESID 4 (G): 1.999 ----- -2.517 -0.213 ----- 0.376 RESID 5 (K): 0.228 -0.030 -0.591 -0.227 -0.094 -0.040 RESID 6 (Y): 0.371 -0.233 -1.005 -1.081 -1.117 0.917 RESID 7 (E): 2.184 -0.059 -0.627 0.242 -1.159 0.938 RESID 8 (F): 5.016 0.286 -2.546 -1.290 1.138 -1.047 RESID 9 (E): 2.051 -0.422 -1.366 -0.411 0.203 0.607 RESID 10 (S): -2.913 -0.699 -0.768 0.163 -1.932 -0.359 RESID 11 (D): -2.534 0.455 0.050 -2.128 ----- 0.079 RESID 12 (E): -4.159 0.114 -0.253 ----- 0.283 -0.564 RESID 13 (N): -3.135 0.228 0.354 -0.871 -0.566 -0.044 RESID 14 (Y): -2.105 -0.222 -0.047 0.017 0.279 0.364 RESID 15 (D): -2.761 -0.292 0.105 -1.442 0.291 -0.728 RESID 16 (D): -1.922 0.007 0.337 -0.922 -0.954 -0.007 RESID 17 (F): -0.354 -0.044 -0.157 0.750 0.842 0.307 RESID 18 (V): -6.826 0.304 0.735 -1.595 -1.620 -0.097 RESID 19 (K): 2.107 0.005 1.016 0.199 -0.047 -1.153 RESID 20 (K): 1.615 -0.068 0.694 -0.559 -1.829 0.284 RESID 21 (I): -2.498 0.147 -0.058 0.277 -0.896 0.154 RESID 22 (G): -0.931 ----- 0.048 0.409 ----- -0.025 RESID 23 (L): -1.646 -0.278 ----- -0.126 -0.698 -0.636 RESID 24 (P): ----- 0.047 0.137 -0.672 -0.379 ----- RESID 25 (A): -4.528 -0.019 0.194 0.152 -0.211 -0.059 RESID 26 (D): -2.686 0.006 1.243 -1.110 -1.965 0.197 RESID 27 (K): 4.790 -0.194 -0.719 1.123 -1.460 -0.121 RESID 28 (I): -2.394 -0.268 1.762 -0.664 -1.076 -0.627 RESID 29 (E): -1.008 0.175 0.530 -0.690 -1.148 -0.645 RESID 30 (M): 0.176 -0.379 0.662 1.573 -0.340 0.013 RESID 31 (G): -3.122 ----- -0.798 0.622 ----- -0.696 RESID 32 (R): 1.690 -1.126 0.672 1.634 -1.389 -0.802 RESID 33 (N): 10.417 0.497 -0.311 -0.474 -0.481 0.334 RESID 34 (C): -1.211 -0.365 0.702 -1.212 -2.627 -0.247 RESID 35 (K): 8.082 -0.152 0.034 -0.377 -2.253 0.369 RESID 36 (I): -0.927 -0.755 1.444 2.494 -0.010 -0.418 RESID 37 (V): 1.399 0.057 -0.834 0.190 1.804 -0.555 RESID 38 (T): 1.735 0.138 -0.043 0.091 0.925 0.113 RESID 39 (E): -2.836 0.564 -0.573 -1.682 1.811 0.792 RESID 40 (V): -1.571 -0.411 0.686 0.160 1.056 0.350 RESID 41 (V): -1.289 -0.246 -0.580 1.617 0.188 0.730 RESID 42 (Q): 2.227 0.184 -0.780 -2.205 -0.375 -0.297 RESID 43 (N): -0.399 0.047 0.506 -1.609 -0.008 0.677 RESID 44 (G): 1.497 ----- -1.513 0.646 ----- 0.652 RESID 45 (N): 1.835 0.065 0.848 -0.166 -1.709 0.563 RESID 46 (D): 0.035 0.057 0.641 0.574 -0.932 0.204 RESID 47 (F): -4.127 -0.116 1.823 0.920 1.653 0.789 RESID 48 (T): -0.174 0.193 -1.319 1.253 0.836 0.365 RESID 49 (W): 4.520 0.014 1.053 0.672 -0.124 0.392 RESID 50 (T): 8.248 1.133 0.364 -0.677 0.912 0.968 RESID 51 (Q): -2.651 -0.051 0.554 1.663 -1.533 0.197 RESID 52 (H): -2.635 0.160 1.007 -1.163 -2.591 0.354 RESID 53 (F): 5.925 -0.404 ----- 2.231 -1.624 0.043 RESID 54 (P): ----- -0.083 0.737 0.009 -0.165 ----- RESID 55 (G): 0.371 ----- 0.912 0.077 ----- 0.365 RESID 56 (G): 0.150 ----- 0.993 -0.043 ----- 0.632 RESID 57 (R): 5.563 -0.004 1.208 -0.112 0.772 -0.004 RESID 58 (T): 5.818 0.609 -0.421 0.932 -0.775 0.566 RESID 59 (T): 1.485 -0.108 -0.053 0.254 -0.048 0.133 RESID 60 (T): -0.018 0.032 -1.138 -0.284 0.544 0.266 RESID 61 (N): -2.815 0.277 -0.286 -0.531 1.409 -0.531 RESID 62 (S): -0.343 0.760 -0.823 -0.529 0.721 0.169 RESID 63 (F): -2.803 0.007 -0.916 -0.687 -2.027 0.548 RESID 64 (T): 2.000 0.658 0.971 -0.572 0.208 1.054 RESID 65 (I): 0.594 0.218 -0.974 -2.346 -0.722 -0.103 RESID 66 (D): -7.072 -0.160 0.399 1.236 -2.151 -0.047 RESID 67 (K): 2.067 0.178 0.287 -0.628 -1.303 0.432 RESID 68 (E): 5.408 -0.357 -0.166 1.863 ----- 0.228 RESID 69 (A): 4.543 0.325 0.519 -0.454 -0.831 -0.032 RESID 70 (D): -0.944 0.152 0.202 0.139 -0.483 -0.349 RESID 71 (M): 2.001 0.126 -0.042 -0.139 3.008 0.219 RESID 72 (E): -0.357 0.162 0.726 -1.404 0.271 0.417 RESID 73 (T): -6.846 -0.066 1.359 -1.064 -0.425 0.459 RESID 74 (M): 0.659 0.228 -0.254 1.425 ----- -0.168 RESID 75 (G): -0.832 ----- -0.975 -1.042 ----- 0.465 RESID 76 (G): -0.488 ----- -0.482 -0.110 ----- 0.231 RESID 77 (R): 1.184 -0.243 0.889 0.868 -1.826 -0.348 RESID 78 (K): 1.579 0.261 0.838 -0.024 0.184 0.082 RESID 79 (F): -2.303 -0.078 -1.705 -0.737 -0.681 0.634 RESID 80 (K): 0.128 0.121 1.047 -1.150 -0.356 -0.022 RESID 81 (A): -4.496 0.141 0.314 0.187 0.566 -0.181 RESID 82 (T): 1.583 -0.377 -1.049 0.013 -0.948 0.022 RESID 83 (V): 6.361 -0.872 -0.691 1.319 -2.509 1.794 RESID 84 (K): 2.178 0.106 0.837 -0.042 -0.492 -0.690 RESID 85 (M): -0.709 0.162 0.500 -0.403 -1.036 0.584 RESID 86 (E): 3.512 0.005 0.283 -1.282 1.164 0.071 RESID 87 (G): 3.689 ----- 0.260 1.879 ----- 0.104 RESID 88 (G): 4.044 ----- -0.667 -0.151 ----- 0.134 RESID 89 (K): 0.959 -0.009 -0.273 -0.266 -0.870 0.714 RESID 90 (I): -1.887 0.133 0.769 -0.267 1.088 0.359 RESID 91 (V): -4.347 -0.395 0.613 1.570 -0.367 0.135 RESID 92 (A): -1.302 -0.071 -1.387 0.138 -0.116 0.192 RESID 93 (D): -0.573 0.534 -1.059 -0.036 2.143 0.639 RESID 94 (F): -1.106 0.186 ----- -1.515 -3.493 0.921 RESID 95 (P): ----- -0.146 0.388 0.512 -0.909 ----- RESID 96 (N): 0.355 0.251 0.735 -1.213 0.309 0.072 RESID 97 (Y): 1.175 -0.975 -1.216 2.917 -0.524 0.754 RESID 98 (H): 0.118 0.299 -0.556 -0.521 -1.336 0.022 RESID 99 (H): 0.631 -0.010 -0.639 0.916 2.928 0.728 RESID 100 (T): -1.955 0.270 -0.213 -1.817 0.600 0.180 RESID 101 (A): -5.654 -0.001 -0.056 0.380 0.781 -0.152 RESID 102 (E): -2.038 0.199 -1.726 -1.024 ----- 0.382 RESID 103 (I): 1.010 0.054 1.449 -2.891 -2.958 -0.061 RESID 104 (S): -1.139 0.112 ----- -1.415 -0.653 0.097 RESID 105 (G): ----- ----- 0.847 1.942 ----- ----- RESID 106 (G): -0.054 ----- -0.233 -0.192 ----- 0.116 RESID 107 (K): 1.005 0.093 -0.401 -0.599 -1.654 0.597 RESID 108 (L): -3.454 -0.440 0.252 0.005 0.160 -0.262 RESID 109 (V): 2.991 -0.281 1.888 2.314 -1.917 0.405 RESID 110 (E): 1.173 0.325 0.287 -1.107 ----- 0.860 RESID 111 (I): 0.760 0.164 0.346 -0.282 -1.110 0.100 RESID 112 (S): 0.406 0.072 -1.828 -0.616 -0.457 0.456 RESID 113 (T): -3.720 0.309 0.861 -0.689 0.207 0.319 RESID 114 (S): -0.570 -0.970 0.031 0.163 -0.750 -0.119 RESID 115 (S): 1.059 -0.099 0.161 -0.979 -0.318 0.000 RESID 116 (G): -0.348 ----- -0.630 -0.177 ----- 0.288 RESID 117 (V): 0.146 0.210 -1.481 -0.894 -0.245 0.468 RESID 118 (V): -0.533 0.249 -0.101 -0.259 0.194 -0.075 RESID 119 (Y): 0.459 0.268 -0.320 -1.013 -0.867 0.253 RESID 120 (K): -0.853 -0.159 -0.802 -0.450 -0.117 -1.258 RESID 121 (R): 2.731 0.049 0.225 ----- 0.963 0.607 RESID 122 (T): 1.930 -0.025 0.270 0.985 -1.079 0.408 RESID 123 (S): 0.711 -0.246 -1.091 0.278 -0.407 0.380 RESID 124 (K): 1.655 0.168 -0.515 -1.310 -0.361 0.311 RESID 125 (K): 2.239 -0.403 1.374 1.760 0.281 0.607 RESID 126 (I): -0.082 -0.299 1.499 0.416 -2.943 0.190 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 121 Average Difference: -0.158 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 138 Average Difference: -0.020 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 121 Average Difference: -0.004 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 123 Average Difference: 0.103 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 107 Average Difference: 0.382 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 121 Average Difference: -0.167 +/- 0.481 ppm